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 1ud0_1_C DATA FIRST_RESID 534 DATA SEQUENCE LVPRGSHXLE SYAFNXKATV EDEKLQGKIN DEDKQKILDK CNEIISWLDK DATA SEQUENCE NQTAEKEEFE HQQKELEKVC NPIITKLYQS AGGXPGG 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 534 L HA 0.000 nan 4.340 nan 0.000 0.249 534 L C 0.000 176.913 176.870 0.072 0.000 1.165 534 L CA 0.000 54.870 54.840 0.050 0.000 0.813 534 L CB 0.000 42.088 42.059 0.048 0.000 0.961 535 V N -0.554 119.408 119.914 0.080 0.000 2.492 535 V HA 0.169 4.289 4.120 -0.000 0.000 0.241 535 V C -0.373 175.784 176.094 0.105 0.000 1.041 535 V CA 1.557 63.926 62.300 0.115 0.000 1.057 535 V CB -0.977 30.957 31.823 0.184 0.000 0.711 535 V HN 0.523 nan 8.190 nan 0.000 0.468 536 P HA -0.046 nan 4.420 nan 0.000 0.230 536 P C 1.554 178.915 177.300 0.101 0.000 1.168 536 P CA 0.968 64.109 63.100 0.069 0.000 0.793 536 P CB 0.233 31.939 31.700 0.009 0.000 0.851 537 R N 0.355 120.908 120.500 0.088 0.000 2.073 537 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 537 R C 2.497 178.875 176.300 0.130 0.000 1.120 537 R CA 1.752 57.916 56.100 0.106 0.000 0.967 537 R CB -0.929 29.414 30.300 0.072 0.000 0.862 537 R HN 0.150 nan 8.270 nan 0.000 0.436 538 G N -0.904 107.964 108.800 0.113 0.000 2.403 538 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 538 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 538 G C 1.395 176.383 174.900 0.148 0.000 1.154 538 G CA 0.471 45.640 45.100 0.116 0.000 0.784 538 G HN 0.256 nan 8.290 nan 0.000 0.538 539 S N -0.489 115.306 115.700 0.158 0.000 2.399 539 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 539 S C 1.203 175.940 174.600 0.228 0.000 1.022 539 S CA 0.479 58.785 58.200 0.177 0.000 0.983 539 S CB -0.169 63.117 63.200 0.142 0.000 0.803 539 S HN 0.586 nan 8.310 nan 0.000 0.480 543 E N -0.603 119.666 120.200 0.115 0.000 2.150 543 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 543 E C 1.763 178.429 176.600 0.109 0.000 0.985 543 E CA 1.412 57.866 56.400 0.090 0.000 0.814 543 E CB 0.117 29.867 29.700 0.084 0.000 0.752 543 E HN 0.466 nan 8.360 nan 0.000 0.466 544 S N -1.016 114.707 115.700 0.039 0.000 2.414 544 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 544 S C 1.684 176.374 174.600 0.150 0.000 1.022 544 S CA 0.666 58.922 58.200 0.093 0.000 0.958 544 S CB -0.346 62.788 63.200 -0.111 0.000 0.797 544 S HN 0.520 nan 8.310 nan 0.000 0.493 545 Y N 2.159 122.482 120.300 0.039 0.000 2.181 545 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 545 Y C 2.331 178.267 175.900 0.061 0.000 1.146 545 Y CA 1.315 59.438 58.100 0.038 0.000 1.164 545 Y CB -0.873 37.601 38.460 0.022 0.000 0.982 545 Y HN 0.286 nan 8.280 nan 0.000 0.515 546 A N -0.106 122.912 122.820 0.329 0.000 1.930 546 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 546 A C 2.113 179.787 177.584 0.150 0.000 1.175 546 A CA 1.418 53.588 52.037 0.222 0.000 0.627 546 A CB -1.362 17.729 19.000 0.152 0.000 0.815 546 A HN 0.532 nan 8.150 nan 0.000 0.443 547 F N 1.408 121.360 119.950 0.003 0.000 2.010 547 F HA -0.095 4.432 4.527 0.000 0.000 0.296 547 F C 1.241 177.006 175.800 -0.059 0.000 1.146 547 F CA 0.718 58.702 58.000 -0.027 0.000 1.181 547 F CB -0.811 38.162 39.000 -0.046 0.000 0.965 547 F HN 0.182 nan 8.300 nan 0.000 0.480 551 A N 1.259 124.110 122.820 0.050 0.000 1.855 551 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 551 A C 2.132 179.717 177.584 0.002 0.000 1.195 551 A CA 2.224 54.283 52.037 0.037 0.000 0.610 551 A CB -1.131 17.885 19.000 0.028 0.000 0.837 551 A HN 0.542 nan 8.150 nan 0.000 0.444 552 T N -1.941 112.600 114.554 -0.022 0.000 2.720 552 T HA -0.119 4.230 4.350 -0.000 0.000 0.268 552 T C 1.377 176.065 174.700 -0.020 0.000 1.037 552 T CA 1.608 63.690 62.100 -0.031 0.000 1.144 552 T CB -0.971 67.865 68.868 -0.052 0.000 0.864 552 T HN 0.098 nan 8.240 nan 0.000 0.444 553 V N 1.628 121.532 119.914 -0.016 0.000 3.559 553 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 553 V C 0.808 176.902 176.094 0.001 0.000 1.235 553 V CA 0.525 62.820 62.300 -0.008 0.000 1.192 553 V CB -1.450 30.370 31.823 -0.004 0.000 0.930 553 V HN 0.474 nan 8.190 nan 0.000 0.492 554 E N -0.047 120.154 120.200 0.001 0.000 2.264 554 E HA 0.336 4.686 4.350 -0.000 0.000 0.260 554 E C -0.720 175.881 176.600 0.002 0.000 0.961 554 E CA -0.967 55.437 56.400 0.006 0.000 0.834 554 E CB 1.058 30.766 29.700 0.013 0.000 1.230 554 E HN 0.194 nan 8.360 nan 0.000 0.412 555 D N 1.616 122.019 120.400 0.004 0.000 2.389 555 D HA 0.105 4.745 4.640 -0.000 0.000 0.263 555 D C 0.352 176.652 176.300 0.000 0.000 1.255 555 D CA 0.749 54.750 54.000 0.002 0.000 0.914 555 D CB 0.446 41.248 40.800 0.003 0.000 1.116 555 D HN 0.479 nan 8.370 nan 0.000 0.502 556 E N 2.043 122.241 120.200 -0.003 0.000 3.875 556 E HA 0.112 4.462 4.350 -0.000 0.000 0.239 556 E C 0.678 177.275 176.600 -0.005 0.000 1.293 556 E CA -0.597 55.800 56.400 -0.005 0.000 1.646 556 E CB 0.385 30.080 29.700 -0.008 0.000 1.954 556 E HN 0.105 nan 8.360 nan 0.000 0.686 557 K N -0.046 120.350 120.400 -0.007 0.000 2.520 557 K HA 0.298 4.618 4.320 -0.000 0.000 0.206 557 K C -0.407 176.189 176.600 -0.006 0.000 1.122 557 K CA 0.018 56.301 56.287 -0.006 0.000 1.045 557 K CB 0.897 33.392 32.500 -0.008 0.000 0.932 557 K HN 0.074 nan 8.250 nan 0.000 0.571 558 L N 1.762 122.981 121.223 -0.006 0.000 3.096 558 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 558 L C 0.595 177.463 176.870 -0.003 0.000 1.311 558 L CA -0.063 54.774 54.840 -0.005 0.000 0.943 558 L CB 1.089 43.144 42.059 -0.007 0.000 1.348 558 L HN -0.017 nan 8.230 nan 0.000 0.562 559 Q N 0.651 120.449 119.800 -0.002 0.000 1.911 559 Q HA 0.157 4.497 4.340 -0.000 0.000 0.202 559 Q C 1.777 177.777 176.000 -0.000 0.000 0.976 559 Q CA 1.465 57.268 55.803 -0.001 0.000 0.845 559 Q CB -0.362 28.376 28.738 -0.000 0.000 0.903 559 Q HN 0.430 nan 8.270 nan 0.000 0.437 560 G N 0.240 109.040 108.800 -0.000 0.000 3.782 560 G HA2 0.192 4.152 3.960 -0.000 0.000 0.288 560 G HA3 0.192 4.152 3.960 -0.000 0.000 0.288 560 G C -0.184 174.716 174.900 -0.001 0.000 1.300 560 G CA -0.279 44.821 45.100 -0.000 0.000 1.261 560 G HN 0.107 nan 8.290 nan 0.000 0.591 561 K N -0.005 120.394 120.400 -0.001 0.000 2.564 561 K HA 0.296 4.616 4.320 -0.000 0.000 0.201 561 K C -0.882 175.717 176.600 -0.001 0.000 1.086 561 K CA -0.412 55.874 56.287 -0.002 0.000 1.062 561 K CB 1.323 33.821 32.500 -0.002 0.000 0.849 561 K HN 0.244 nan 8.250 nan 0.000 0.529 562 I N 1.247 121.817 120.570 -0.001 0.000 2.590 562 I HA 0.169 4.339 4.170 -0.000 0.000 0.283 562 I C -1.794 174.324 176.117 0.001 0.000 1.154 562 I CA -0.740 60.560 61.300 -0.000 0.000 1.067 562 I CB 0.924 38.923 38.000 -0.001 0.000 1.243 562 I HN 0.048 nan 8.210 nan 0.000 0.451 563 N N 5.588 124.288 118.700 0.001 0.000 2.131 563 N HA -0.074 4.666 4.740 -0.000 0.000 0.276 563 N C 0.508 176.019 175.510 0.002 0.000 1.295 563 N CA 0.620 53.671 53.050 0.002 0.000 0.818 563 N CB 0.279 38.768 38.487 0.002 0.000 1.049 563 N HN 0.566 nan 8.380 nan 0.000 0.484 564 D N 1.584 121.985 120.400 0.002 0.000 2.156 564 D HA -0.277 4.363 4.640 -0.000 0.000 0.190 564 D C 1.491 177.793 176.300 0.004 0.000 0.998 564 D CA 1.941 55.943 54.000 0.003 0.000 0.842 564 D CB -0.188 40.614 40.800 0.003 0.000 0.974 564 D HN 0.855 nan 8.370 nan 0.000 0.447 565 E N 0.401 120.603 120.200 0.003 0.000 2.393 565 E HA -0.221 4.129 4.350 -0.000 0.000 0.201 565 E C 0.883 177.486 176.600 0.004 0.000 1.025 565 E CA 1.124 57.526 56.400 0.004 0.000 0.856 565 E CB -0.026 29.676 29.700 0.003 0.000 0.771 565 E HN 0.251 nan 8.360 nan 0.000 0.526 566 D N 1.196 121.599 120.400 0.004 0.000 2.149 566 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 566 D C 1.714 178.018 176.300 0.007 0.000 0.967 566 D CA 0.996 54.999 54.000 0.005 0.000 0.848 566 D CB -0.053 40.750 40.800 0.005 0.000 0.998 566 D HN 0.204 nan 8.370 nan 0.000 0.474 567 K N 0.544 120.948 120.400 0.006 0.000 1.973 567 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 567 K C 2.051 178.656 176.600 0.008 0.000 1.047 567 K CA 1.345 57.635 56.287 0.006 0.000 0.937 567 K CB -0.045 32.458 32.500 0.005 0.000 0.721 567 K HN -0.189 nan 8.250 nan 0.000 0.440 568 Q N 1.266 121.070 119.800 0.007 0.000 2.268 568 Q HA -0.203 4.137 4.340 -0.000 0.000 0.210 568 Q C 1.718 177.723 176.000 0.009 0.000 0.988 568 Q CA 1.844 57.652 55.803 0.008 0.000 0.883 568 Q CB -0.099 28.642 28.738 0.006 0.000 0.911 568 Q HN 0.308 nan 8.270 nan 0.000 0.430 569 K N -0.718 119.687 120.400 0.008 0.000 2.148 569 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 569 K C 1.827 178.435 176.600 0.013 0.000 1.050 569 K CA 1.057 57.350 56.287 0.009 0.000 0.942 569 K CB -0.076 32.428 32.500 0.008 0.000 0.724 569 K HN 0.271 nan 8.250 nan 0.000 0.446 570 I N 0.833 121.413 120.570 0.016 0.000 2.162 570 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 570 I C 2.003 178.135 176.117 0.024 0.000 1.076 570 I CA 0.857 62.171 61.300 0.024 0.000 1.353 570 I CB -0.281 37.733 38.000 0.023 0.000 1.063 570 I HN 0.185 nan 8.210 nan 0.000 0.408 571 L N 0.619 121.853 121.223 0.019 0.000 2.012 571 L HA -0.384 3.956 4.340 -0.000 0.000 0.236 571 L C 2.253 179.134 176.870 0.018 0.000 1.099 571 L CA 2.036 56.887 54.840 0.018 0.000 0.821 571 L CB -1.449 40.618 42.059 0.014 0.000 0.918 571 L HN 0.299 nan 8.230 nan 0.000 0.445 572 D N -0.202 120.207 120.400 0.014 0.000 2.268 572 D HA -0.264 4.376 4.640 -0.000 0.000 0.189 572 D C 2.036 178.345 176.300 0.014 0.000 1.010 572 D CA 1.871 55.879 54.000 0.013 0.000 0.862 572 D CB -0.321 40.484 40.800 0.009 0.000 0.943 572 D HN 0.171 nan 8.370 nan 0.000 0.451 573 K N 0.255 120.663 120.400 0.015 0.000 2.002 573 K HA -0.049 4.270 4.320 -0.000 0.000 0.209 573 K C 2.201 178.816 176.600 0.026 0.000 1.048 573 K CA 0.953 57.247 56.287 0.012 0.000 0.930 573 K CB -0.836 31.672 32.500 0.013 0.000 0.714 573 K HN 0.221 nan 8.250 nan 0.000 0.438 574 C N 0.934 120.259 119.300 0.042 0.000 2.396 574 C HA -0.163 4.297 4.460 -0.000 0.000 0.281 574 C C 2.369 177.382 174.990 0.039 0.000 1.208 574 C CA 1.246 60.297 59.018 0.055 0.000 1.754 574 C CB -1.283 26.488 27.740 0.051 0.000 2.044 574 C HN 0.599 nan 8.230 nan 0.000 0.449 575 N N 0.432 119.146 118.700 0.025 0.000 2.058 575 N HA -0.230 4.510 4.740 -0.000 0.000 0.200 575 N C 1.577 177.109 175.510 0.037 0.000 1.033 575 N CA 2.049 55.111 53.050 0.019 0.000 0.880 575 N CB -0.981 37.514 38.487 0.015 0.000 1.069 575 N HN 0.732 nan 8.380 nan 0.000 0.461 576 E N 0.386 120.608 120.200 0.037 0.000 2.103 576 E HA -0.263 4.087 4.350 -0.000 0.000 0.229 576 E C 1.939 178.597 176.600 0.097 0.000 1.061 576 E CA 2.070 58.501 56.400 0.051 0.000 0.916 576 E CB -0.250 29.462 29.700 0.019 0.000 0.806 576 E HN 0.167 nan 8.360 nan 0.000 0.489 577 I N 1.013 121.628 120.570 0.075 0.000 2.185 577 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 577 I C 2.371 178.629 176.117 0.235 0.000 1.088 577 I CA 1.416 62.796 61.300 0.133 0.000 1.347 577 I CB -0.553 37.480 38.000 0.055 0.000 1.041 577 I HN 0.347 nan 8.210 nan 0.000 0.415 578 I N -0.917 119.728 120.570 0.125 0.000 2.099 578 I HA -0.385 3.785 4.170 -0.000 0.000 0.239 578 I C 2.706 178.880 176.117 0.095 0.000 1.066 578 I CA 1.809 63.157 61.300 0.080 0.000 1.324 578 I CB -0.719 37.275 38.000 -0.010 0.000 1.037 578 I HN 0.242 nan 8.210 nan 0.000 0.401 579 S N 0.287 116.040 115.700 0.088 0.000 2.369 579 S HA -0.311 4.159 4.470 -0.000 0.000 0.225 579 S C 1.814 176.473 174.600 0.099 0.000 1.043 579 S CA 2.236 60.479 58.200 0.072 0.000 1.074 579 S CB -0.686 62.560 63.200 0.077 0.000 0.962 579 S HN 0.549 nan 8.310 nan 0.000 0.433 580 W N 1.863 123.156 121.300 -0.011 0.000 2.315 580 W HA -0.158 4.502 4.660 -0.000 0.000 0.323 580 W C 2.176 178.693 176.519 -0.003 0.000 1.233 580 W CA 1.904 59.245 57.345 -0.007 0.000 1.267 580 W CB -0.874 28.582 29.460 -0.006 0.000 1.160 580 W HN 0.327 nan 8.180 nan 0.000 0.474 581 L N 0.581 121.960 121.223 0.259 0.000 2.021 581 L HA -0.326 4.014 4.340 -0.000 0.000 0.215 581 L C 2.092 178.859 176.870 -0.172 0.000 1.074 581 L CA 2.507 57.347 54.840 0.001 0.000 0.760 581 L CB -1.011 41.183 42.059 0.225 0.000 0.889 581 L HN 0.056 nan 8.230 nan 0.000 0.433 582 D N -0.182 120.170 120.400 -0.080 0.000 2.137 582 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 582 D C 2.110 178.320 176.300 -0.150 0.000 0.993 582 D CA 1.765 55.715 54.000 -0.083 0.000 0.846 582 D CB -0.045 40.725 40.800 -0.049 0.000 0.990 582 D HN 0.206 nan 8.370 nan 0.000 0.448 583 K N 0.052 120.348 120.400 -0.174 0.000 2.144 583 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 583 K C 1.887 178.317 176.600 -0.284 0.000 1.047 583 K CA 1.437 57.604 56.287 -0.200 0.000 0.927 583 K CB -0.351 32.030 32.500 -0.199 0.000 0.716 583 K HN 0.126 nan 8.250 nan 0.000 0.454 584 N N 1.174 119.594 118.700 -0.467 0.000 2.006 584 N HA -0.209 4.531 4.740 -0.000 0.000 0.196 584 N C 1.802 177.156 175.510 -0.260 0.000 1.057 584 N CA 1.896 54.642 53.050 -0.507 0.000 0.853 584 N CB -0.068 37.905 38.487 -0.857 0.000 1.051 584 N HN 0.198 nan 8.380 nan 0.000 0.423 585 Q N -0.751 118.940 119.800 -0.183 0.000 2.077 585 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 585 Q C 2.121 178.095 176.000 -0.042 0.000 0.989 585 Q CA 2.060 57.826 55.803 -0.062 0.000 0.853 585 Q CB -0.567 28.160 28.738 -0.019 0.000 0.907 585 Q HN 0.375 nan 8.270 nan 0.000 0.418 586 T N 0.877 115.392 114.554 -0.065 0.000 2.607 586 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 586 T C 1.908 176.575 174.700 -0.055 0.000 1.049 586 T CA 1.647 63.719 62.100 -0.047 0.000 1.162 586 T CB -0.581 68.251 68.868 -0.060 0.000 0.863 586 T HN 0.490 nan 8.240 nan 0.000 0.424 587 A N 1.212 123.975 122.820 -0.095 0.000 1.851 587 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 587 A C 2.162 179.676 177.584 -0.116 0.000 1.195 587 A CA 2.287 54.260 52.037 -0.107 0.000 0.622 587 A CB -0.921 17.995 19.000 -0.139 0.000 0.831 587 A HN 0.518 nan 8.150 nan 0.000 0.444 588 E N -0.048 120.075 120.200 -0.129 0.000 2.219 588 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 588 E C 1.921 178.441 176.600 -0.133 0.000 0.998 588 E CA 1.860 58.155 56.400 -0.174 0.000 0.818 588 E CB -0.186 29.463 29.700 -0.084 0.000 0.741 588 E HN 0.676 nan 8.360 nan 0.000 0.477 589 K N -0.133 120.292 120.400 0.041 0.000 2.076 589 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 589 K C 1.944 178.610 176.600 0.109 0.000 1.051 589 K CA 1.219 57.617 56.287 0.185 0.000 0.949 589 K CB -0.051 32.524 32.500 0.125 0.000 0.726 589 K HN -0.056 nan 8.250 nan 0.000 0.443 590 E N 1.331 121.544 120.200 0.020 0.000 2.058 590 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 590 E C 1.820 178.428 176.600 0.014 0.000 0.997 590 E CA 1.429 57.838 56.400 0.015 0.000 0.801 590 E CB 0.003 29.687 29.700 -0.026 0.000 0.746 590 E HN 0.268 nan 8.360 nan 0.000 0.450 591 E N -0.458 119.690 120.200 -0.088 0.000 2.068 591 E HA -0.232 4.118 4.350 -0.000 0.000 0.207 591 E C 2.049 178.592 176.600 -0.095 0.000 1.032 591 E CA 1.447 57.754 56.400 -0.154 0.000 0.839 591 E CB -0.480 29.002 29.700 -0.365 0.000 0.758 591 E HN 0.312 nan 8.360 nan 0.000 0.457 592 F N 1.508 121.480 119.950 0.036 0.000 2.120 592 F HA -0.181 4.346 4.527 0.000 0.000 0.300 592 F C 2.419 178.235 175.800 0.028 0.000 1.095 592 F CA 1.367 59.383 58.000 0.026 0.000 1.249 592 F CB -0.641 38.365 39.000 0.011 0.000 0.995 592 F HN 0.092 nan 8.300 nan 0.000 0.480 593 E N -1.002 119.332 120.200 0.223 0.000 2.023 593 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 593 E C 2.062 178.727 176.600 0.108 0.000 1.003 593 E CA 1.693 58.175 56.400 0.137 0.000 0.809 593 E CB -0.611 29.155 29.700 0.110 0.000 0.755 593 E HN 0.450 nan 8.360 nan 0.000 0.449 594 H N 1.179 120.264 119.070 0.025 0.000 2.321 594 H HA -0.181 4.375 4.556 -0.000 0.000 0.295 594 H C 2.217 177.553 175.328 0.013 0.000 1.102 594 H CA 2.178 58.230 56.048 0.006 0.000 1.266 594 H CB 0.032 29.782 29.762 -0.019 0.000 1.363 594 H HN 0.064 nan 8.280 nan 0.000 0.492 595 Q N -0.067 119.709 119.800 -0.040 0.000 2.020 595 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 595 Q C 2.465 178.421 176.000 -0.073 0.000 0.982 595 Q CA 1.681 57.433 55.803 -0.085 0.000 0.838 595 Q CB -0.599 28.159 28.738 0.033 0.000 0.899 595 Q HN 0.523 nan 8.270 nan 0.000 0.423 596 Q N 1.224 121.026 119.800 0.004 0.000 2.062 596 Q HA -0.174 4.166 4.340 -0.000 0.000 0.209 596 Q C 1.839 177.818 176.000 -0.036 0.000 0.996 596 Q CA 1.857 57.663 55.803 0.005 0.000 0.859 596 Q CB -0.067 28.693 28.738 0.036 0.000 0.920 596 Q HN 0.251 nan 8.270 nan 0.000 0.415 597 K N -0.109 120.257 120.400 -0.057 0.000 1.969 597 K HA -0.221 4.099 4.320 -0.000 0.000 0.223 597 K C 2.042 178.580 176.600 -0.104 0.000 1.048 597 K CA 1.584 57.829 56.287 -0.069 0.000 0.983 597 K CB -0.437 32.020 32.500 -0.071 0.000 0.738 597 K HN 0.112 nan 8.250 nan 0.000 0.446 598 E N 0.753 120.830 120.200 -0.205 0.000 2.271 598 E HA -0.236 4.114 4.350 -0.000 0.000 0.209 598 E C 1.672 178.207 176.600 -0.108 0.000 1.046 598 E CA 1.176 57.456 56.400 -0.201 0.000 0.840 598 E CB -0.159 29.311 29.700 -0.383 0.000 0.738 598 E HN 0.203 nan 8.360 nan 0.000 0.470 599 L N 0.602 121.775 121.223 -0.084 0.000 2.071 599 L HA -0.039 4.301 4.340 -0.000 0.000 0.201 599 L C 1.921 178.775 176.870 -0.027 0.000 1.076 599 L CA 1.914 56.729 54.840 -0.043 0.000 0.755 599 L CB -0.615 41.428 42.059 -0.026 0.000 0.915 599 L HN 0.193 nan 8.230 nan 0.000 0.445 600 E N -0.424 119.761 120.200 -0.024 0.000 2.153 600 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 600 E C 2.049 178.641 176.600 -0.014 0.000 0.988 600 E CA 1.285 57.677 56.400 -0.013 0.000 0.811 600 E CB -0.597 29.098 29.700 -0.010 0.000 0.746 600 E HN 0.511 nan 8.360 nan 0.000 0.466 601 K N 1.435 121.819 120.400 -0.027 0.000 2.218 601 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 601 K C 1.995 178.586 176.600 -0.015 0.000 1.046 601 K CA 1.634 57.907 56.287 -0.024 0.000 0.933 601 K CB 0.052 32.529 32.500 -0.039 0.000 0.728 601 K HN 0.274 nan 8.250 nan 0.000 0.454 602 V N -2.720 117.184 119.914 -0.016 0.000 3.578 602 V HA 0.096 4.216 4.120 -0.000 0.000 0.290 602 V C 1.192 177.286 176.094 -0.000 0.000 1.376 602 V CA -0.101 62.194 62.300 -0.007 0.000 1.083 602 V CB 0.109 31.926 31.823 -0.010 0.000 0.911 602 V HN 0.295 nan 8.190 nan 0.000 0.433 603 C N 0.390 119.691 119.300 0.002 0.000 2.464 603 C HA 0.210 4.670 4.460 -0.000 0.000 0.348 603 C C 2.547 177.550 174.990 0.021 0.000 1.367 603 C CA 0.716 59.741 59.018 0.011 0.000 2.012 603 C CB -0.483 27.264 27.740 0.010 0.000 2.434 603 C HN 0.626 nan 8.230 nan 0.000 0.536 604 N N 2.285 120.995 118.700 0.018 0.000 2.036 604 N HA -0.126 4.614 4.740 -0.000 0.000 0.195 604 N C -0.744 174.785 175.510 0.031 0.000 1.037 604 N CA 1.916 54.981 53.050 0.025 0.000 0.855 604 N CB -1.791 36.702 38.487 0.010 0.000 1.033 604 N HN 0.443 nan 8.380 nan 0.000 0.423 605 P HA -0.102 nan 4.420 nan 0.000 0.216 605 P C 1.547 178.864 177.300 0.029 0.000 1.150 605 P CA 1.159 64.273 63.100 0.022 0.000 0.843 605 P CB -0.038 31.670 31.700 0.013 0.000 0.787 606 I N -0.870 119.716 120.570 0.027 0.000 2.439 606 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 606 I C 2.534 178.675 176.117 0.039 0.000 1.139 606 I CA 0.799 62.114 61.300 0.025 0.000 1.438 606 I CB -1.191 36.819 38.000 0.016 0.000 1.085 606 I HN -0.039 nan 8.210 nan 0.000 0.427 607 I N 1.050 121.655 120.570 0.059 0.000 2.617 607 I HA -0.173 3.997 4.170 -0.000 0.000 0.256 607 I C 2.234 178.466 176.117 0.192 0.000 1.167 607 I CA 1.178 62.541 61.300 0.106 0.000 1.469 607 I CB -0.543 37.525 38.000 0.114 0.000 1.098 607 I HN 0.203 nan 8.210 nan 0.000 0.436 608 T N 0.601 115.237 114.554 0.137 0.000 2.809 608 T HA -0.122 4.228 4.350 -0.000 0.000 0.260 608 T C 1.873 176.652 174.700 0.131 0.000 1.039 608 T CA 0.964 63.152 62.100 0.146 0.000 1.141 608 T CB -0.017 68.891 68.868 0.066 0.000 0.869 608 T HN 0.250 nan 8.240 nan 0.000 0.437 609 K N 0.974 121.419 120.400 0.075 0.000 2.113 609 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 609 K C 2.199 178.824 176.600 0.042 0.000 1.047 609 K CA 1.015 57.331 56.287 0.048 0.000 0.928 609 K CB -0.413 32.103 32.500 0.027 0.000 0.716 609 K HN 0.231 nan 8.250 nan 0.000 0.446 610 L N -0.228 121.015 121.223 0.034 0.000 1.994 610 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 610 L C 1.939 178.771 176.870 -0.064 0.000 1.071 610 L CA 1.505 56.320 54.840 -0.043 0.000 0.745 610 L CB -0.188 41.811 42.059 -0.100 0.000 0.892 610 L HN 0.231 nan 8.230 nan 0.000 0.431 611 Y N -0.127 120.172 120.300 -0.002 0.000 2.639 611 Y HA -0.173 4.377 4.550 -0.000 0.000 0.297 611 Y C 2.303 178.202 175.900 -0.002 0.000 1.151 611 Y CA 0.773 58.871 58.100 -0.002 0.000 1.335 611 Y CB -0.124 38.335 38.460 -0.002 0.000 0.994 611 Y HN 0.357 nan 8.280 nan 0.000 0.548 612 Q N -1.189 118.682 119.800 0.119 0.000 2.403 612 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 612 Q C 1.045 177.068 176.000 0.038 0.000 0.932 612 Q CA 0.126 55.972 55.803 0.073 0.000 0.945 612 Q CB 0.443 29.214 28.738 0.056 0.000 1.045 612 Q HN 0.198 nan 8.270 nan 0.000 0.511 613 S N -0.539 115.173 115.700 0.020 0.000 2.694 613 S HA 0.541 5.011 4.470 -0.000 0.000 0.286 613 S C 0.634 175.235 174.600 0.001 0.000 1.080 613 S CA 0.016 58.218 58.200 0.004 0.000 0.953 613 S CB 0.928 64.122 63.200 -0.011 0.000 1.313 613 S HN 0.169 nan 8.310 nan 0.000 0.555 614 A N -0.408 122.408 122.820 -0.008 0.000 2.238 614 A HA 0.449 4.769 4.320 -0.000 0.000 0.208 614 A C 1.060 178.632 177.584 -0.020 0.000 1.177 614 A CA 0.915 52.947 52.037 -0.008 0.000 0.804 614 A CB -1.049 17.946 19.000 -0.007 0.000 0.823 614 A HN 0.761 nan 8.150 nan 0.000 0.482 615 G N -1.527 107.249 108.800 -0.041 0.000 3.434 615 G HA2 0.568 4.528 3.960 -0.000 0.000 0.197 615 G HA3 0.568 4.528 3.960 -0.000 0.000 0.197 615 G C 0.693 175.513 174.900 -0.133 0.000 1.559 615 G CA 0.047 45.104 45.100 -0.071 0.000 0.852 615 G HN 1.594 nan 8.290 nan 0.000 0.682 619 G N 1.011 109.815 108.800 0.007 0.000 2.192 619 G HA2 0.399 4.359 3.960 -0.000 0.000 0.258 619 G HA3 0.399 4.359 3.960 -0.000 0.000 0.258 619 G C 0.765 175.676 174.900 0.019 0.000 1.185 619 G CA 1.061 46.178 45.100 0.027 0.000 0.976 619 G HN 0.764 nan 8.290 nan 0.000 0.446 620 G N 0.000 108.815 108.800 0.026 0.000 5.446 620 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 620 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 620 G CA 0.000 45.111 45.100 0.018 0.000 0.502 620 G HN 0.000 nan 8.290 nan 0.000 0.925