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 1x1y_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLAALWD ALTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGADITIILS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 K N 2.479 122.880 120.400 0.003 0.000 2.382 1 K HA 0.435 4.755 4.320 -0.000 0.000 0.275 1 K C -0.600 176.000 176.600 0.000 0.000 1.009 1 K CA 0.400 56.678 56.287 -0.015 0.000 0.970 1 K CB 0.839 33.309 32.500 -0.050 0.000 0.934 1 K HN 0.380 nan 8.250 nan 0.000 0.479 2 K N 1.949 122.343 120.400 -0.010 0.000 2.378 2 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 2 K C -1.934 174.651 176.600 -0.025 0.000 0.931 2 K CA -0.565 55.716 56.287 -0.010 0.000 0.794 2 K CB 1.900 34.394 32.500 -0.010 0.000 1.181 2 K HN 0.559 nan 8.250 nan 0.000 0.425 3 A N 2.941 125.740 122.820 -0.035 0.000 2.398 3 A HA 0.715 5.035 4.320 -0.000 0.000 0.301 3 A C -1.485 176.048 177.584 -0.085 0.000 1.041 3 A CA -0.693 51.306 52.037 -0.063 0.000 0.711 3 A CB 1.491 20.450 19.000 -0.070 0.000 1.240 3 A HN 0.399 nan 8.150 nan 0.000 0.420 4 V N 3.071 122.930 119.914 -0.093 0.000 2.540 4 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 4 V C -0.549 175.457 176.094 -0.146 0.000 1.035 4 V CA -0.265 61.979 62.300 -0.094 0.000 0.873 4 V CB 1.630 33.422 31.823 -0.053 0.000 0.992 4 V HN 0.749 nan 8.190 nan 0.000 0.428 5 I N 3.629 124.084 120.570 -0.191 0.000 2.410 5 I HA 0.399 4.568 4.170 -0.000 0.000 0.286 5 I C -0.275 175.771 176.117 -0.118 0.000 1.009 5 I CA -0.361 60.770 61.300 -0.282 0.000 1.111 5 I CB 1.593 39.156 38.000 -0.727 0.000 1.262 5 I HN 0.611 nan 8.210 nan 0.000 0.443 6 N N 4.738 123.398 118.700 -0.066 0.000 2.602 6 N HA 0.164 4.903 4.740 -0.000 0.000 0.238 6 N C 1.406 176.938 175.510 0.037 0.000 1.084 6 N CA -0.142 52.913 53.050 0.009 0.000 0.952 6 N CB 1.361 39.847 38.487 -0.001 0.000 1.244 6 N HN 0.848 nan 8.380 nan 0.000 0.512 7 G N 2.024 110.903 108.800 0.132 0.000 2.547 7 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.221 7 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.221 7 G C 1.452 176.405 174.900 0.087 0.000 1.140 7 G CA 0.847 46.056 45.100 0.182 0.000 0.760 7 G HN 0.627 nan 8.290 nan 0.000 0.583 8 E N 0.827 121.065 120.200 0.063 0.000 2.472 8 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 8 E C 1.834 178.447 176.600 0.022 0.000 1.046 8 E CA 0.953 57.374 56.400 0.035 0.000 0.871 8 E CB -0.398 29.320 29.700 0.031 0.000 0.806 8 E HN 0.638 nan 8.360 nan 0.000 0.533 9 Q N -0.001 119.811 119.800 0.019 0.000 2.319 9 Q HA 0.205 4.544 4.340 -0.000 0.000 0.209 9 Q C 0.122 176.124 176.000 0.003 0.000 0.884 9 Q CA -0.228 55.579 55.803 0.006 0.000 0.938 9 Q CB 0.744 29.481 28.738 -0.002 0.000 1.098 9 Q HN 0.198 nan 8.270 nan 0.000 0.517 10 I N 1.610 122.185 120.570 0.008 0.000 2.436 10 I HA 0.052 4.222 4.170 -0.000 0.000 0.289 10 I C 0.909 177.033 176.117 0.011 0.000 1.083 10 I CA 0.698 62.002 61.300 0.006 0.000 1.372 10 I CB 0.736 38.747 38.000 0.018 0.000 1.408 10 I HN 0.136 nan 8.210 nan 0.000 0.516 11 R N 3.496 124.002 120.500 0.010 0.000 2.472 11 R HA 0.183 4.522 4.340 -0.000 0.000 0.279 11 R C -0.153 176.156 176.300 0.015 0.000 0.953 11 R CA -0.027 56.079 56.100 0.011 0.000 1.088 11 R CB 0.478 30.783 30.300 0.009 0.000 1.197 11 R HN 0.835 nan 8.270 nan 0.000 0.536 12 S N -1.934 113.779 115.700 0.022 0.000 2.633 12 S HA 0.084 4.554 4.470 -0.000 0.000 0.271 12 S C 0.179 174.807 174.600 0.046 0.000 1.112 12 S CA -0.890 57.329 58.200 0.032 0.000 0.828 12 S CB 0.377 63.596 63.200 0.033 0.000 1.086 12 S HN -0.042 nan 8.310 nan 0.000 0.461 13 I N 2.325 122.934 120.570 0.065 0.000 2.286 13 I HA -0.086 4.084 4.170 -0.000 0.000 0.248 13 I C 2.473 178.681 176.117 0.152 0.000 1.115 13 I CA 2.614 63.973 61.300 0.099 0.000 1.392 13 I CB -0.542 37.536 38.000 0.129 0.000 1.065 13 I HN 0.895 nan 8.210 nan 0.000 0.418 14 S N -1.190 114.591 115.700 0.136 0.000 2.428 14 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 14 S C 1.821 176.491 174.600 0.116 0.000 1.014 14 S CA 1.247 59.536 58.200 0.149 0.000 0.957 14 S CB -0.716 62.533 63.200 0.082 0.000 0.784 14 S HN 0.551 nan 8.310 nan 0.000 0.499 15 D N 0.945 121.385 120.400 0.068 0.000 2.117 15 D HA -0.002 4.638 4.640 -0.000 0.000 0.198 15 D C 1.818 178.127 176.300 0.015 0.000 0.982 15 D CA 0.764 54.785 54.000 0.035 0.000 0.828 15 D CB -0.218 40.593 40.800 0.019 0.000 0.967 15 D HN 0.290 nan 8.370 nan 0.000 0.464 16 L N 0.217 121.439 121.223 -0.003 0.000 2.056 16 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 16 L C 1.952 178.770 176.870 -0.086 0.000 1.078 16 L CA 1.845 56.633 54.840 -0.087 0.000 0.749 16 L CB -0.696 41.299 42.059 -0.107 0.000 0.901 16 L HN 0.238 nan 8.230 nan 0.000 0.433 17 H N -0.613 118.509 119.070 0.086 0.000 2.389 17 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 17 H C 2.154 177.571 175.328 0.148 0.000 1.081 17 H CA 1.677 57.834 56.048 0.182 0.000 1.345 17 H CB 0.105 29.990 29.762 0.207 0.000 1.393 17 H HN 0.555 nan 8.280 nan 0.000 0.520 18 Q N -0.369 119.544 119.800 0.188 0.000 2.167 18 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 18 Q C 2.113 178.126 176.000 0.021 0.000 0.970 18 Q CA 1.517 57.380 55.803 0.100 0.000 0.855 18 Q CB 0.118 28.895 28.738 0.064 0.000 0.911 18 Q HN 0.338 nan 8.270 nan 0.000 0.438 19 T N 1.330 115.878 114.554 -0.011 0.000 2.777 19 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 19 T C 1.850 176.496 174.700 -0.090 0.000 1.040 19 T CA 0.764 62.824 62.100 -0.066 0.000 1.141 19 T CB -0.115 68.687 68.868 -0.110 0.000 0.868 19 T HN 0.176 nan 8.240 nan 0.000 0.444 20 L N 0.763 121.934 121.223 -0.086 0.000 2.093 20 L HA -0.062 4.277 4.340 -0.000 0.000 0.208 20 L C 2.674 179.438 176.870 -0.176 0.000 1.085 20 L CA 1.241 56.023 54.840 -0.097 0.000 0.755 20 L CB -0.485 41.557 42.059 -0.028 0.000 0.904 20 L HN 0.233 nan 8.230 nan 0.000 0.435 21 K N 0.786 121.065 120.400 -0.202 0.000 2.063 21 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 21 K C 2.234 178.727 176.600 -0.179 0.000 1.048 21 K CA 1.740 57.847 56.287 -0.299 0.000 0.928 21 K CB 0.084 32.498 32.500 -0.143 0.000 0.713 21 K HN -0.036 nan 8.250 nan 0.000 0.442 22 K N 1.099 121.435 120.400 -0.107 0.000 1.991 22 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 22 K C 1.881 178.436 176.600 -0.074 0.000 1.045 22 K CA 1.768 58.009 56.287 -0.076 0.000 0.937 22 K CB -0.171 32.296 32.500 -0.055 0.000 0.720 22 K HN 0.099 nan 8.250 nan 0.000 0.438 23 E N 0.328 120.480 120.200 -0.080 0.000 2.160 23 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 23 E C 1.515 178.079 176.600 -0.061 0.000 0.991 23 E CA 1.114 57.472 56.400 -0.071 0.000 0.810 23 E CB 0.000 29.648 29.700 -0.088 0.000 0.742 23 E HN 0.399 nan 8.360 nan 0.000 0.466 24 L N -0.387 120.791 121.223 -0.075 0.000 2.769 24 L HA 0.333 4.672 4.340 -0.000 0.000 0.240 24 L C 0.580 177.426 176.870 -0.041 0.000 1.163 24 L CA -0.088 54.717 54.840 -0.059 0.000 0.962 24 L CB 0.116 42.141 42.059 -0.057 0.000 1.258 24 L HN -0.095 nan 8.230 nan 0.000 0.513 25 A N 1.016 123.808 122.820 -0.046 0.000 2.560 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.299 25 A C 0.413 178.031 177.584 0.056 0.000 1.484 25 A CA 0.519 52.561 52.037 0.009 0.000 0.749 25 A CB -2.246 16.784 19.000 0.049 0.000 1.072 25 A HN 0.377 nan 8.150 nan 0.000 0.426 26 L N 0.579 121.687 121.223 -0.191 0.000 2.464 26 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 26 L C -1.133 175.342 176.870 -0.658 0.000 1.199 26 L CA -1.769 52.756 54.840 -0.524 0.000 0.818 26 L CB 0.038 41.626 42.059 -0.786 0.000 1.102 26 L HN 0.354 nan 8.230 nan 0.000 0.473 27 P HA -0.069 nan 4.420 nan 0.000 0.268 27 P C -0.007 176.807 177.300 -0.810 0.000 1.208 27 P CA -0.034 62.209 63.100 -1.429 0.000 0.777 27 P CB 0.811 30.964 31.700 -2.580 0.000 0.875 28 E N 2.309 122.205 120.200 -0.506 0.000 2.204 28 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 28 E C 1.369 177.865 176.600 -0.173 0.000 0.990 28 E CA 1.488 57.749 56.400 -0.230 0.000 0.821 28 E CB -0.949 28.702 29.700 -0.081 0.000 0.750 28 E HN 0.597 nan 8.360 nan 0.000 0.477 29 Y N -1.681 118.568 120.300 -0.086 0.000 2.490 29 Y HA 0.156 4.706 4.550 -0.001 0.000 0.281 29 Y C -0.020 175.840 175.900 -0.066 0.000 1.174 29 Y CA -1.010 57.049 58.100 -0.069 0.000 1.295 29 Y CB -1.620 36.797 38.460 -0.071 0.000 1.062 29 Y HN -0.120 nan 8.280 nan 0.000 0.522 30 Y N 2.949 123.060 120.300 -0.316 0.000 2.954 30 Y HA 0.070 4.620 4.550 -0.000 0.000 0.351 30 Y C 1.630 177.485 175.900 -0.075 0.000 1.282 30 Y CA 0.319 58.290 58.100 -0.215 0.000 1.614 30 Y CB 0.732 39.027 38.460 -0.275 0.000 1.183 30 Y HN 0.355 nan 8.280 nan 0.000 0.566 31 G N 3.607 112.102 108.800 -0.509 0.000 2.534 31 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 31 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 31 G C 0.237 174.696 174.900 -0.736 0.000 1.128 31 G CA 0.459 45.266 45.100 -0.488 0.000 0.784 31 G HN 0.916 nan 8.290 nan 0.000 0.542 32 E N -0.468 118.861 120.200 -1.452 0.000 2.271 32 E HA -0.224 4.125 4.350 -0.000 0.000 0.223 32 E C -0.264 175.580 176.600 -1.259 0.000 1.223 32 E CA 0.618 56.252 56.400 -1.276 0.000 0.704 32 E CB -1.753 27.616 29.700 -0.551 0.000 1.194 32 E HN 0.867 nan 8.360 nan 0.000 0.375 33 N N -1.950 116.188 118.700 -0.936 0.000 2.934 33 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 33 N C 0.378 175.855 175.510 -0.055 0.000 1.466 33 N CA -0.976 51.838 53.050 -0.393 0.000 0.858 33 N CB 0.427 38.774 38.487 -0.234 0.000 1.459 33 N HN -0.070 nan 8.380 nan 0.000 0.532 34 L N -0.655 120.621 121.223 0.088 0.000 2.046 34 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 34 L C 2.403 179.366 176.870 0.155 0.000 1.077 34 L CA 1.851 56.788 54.840 0.162 0.000 0.747 34 L CB -0.781 41.356 42.059 0.131 0.000 0.896 34 L HN 0.840 nan 8.230 nan 0.000 0.432 35 A N 0.214 123.089 122.820 0.091 0.000 1.902 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 35 A C 2.550 180.233 177.584 0.167 0.000 1.181 35 A CA 1.703 53.817 52.037 0.128 0.000 0.623 35 A CB -0.617 18.419 19.000 0.060 0.000 0.818 35 A HN 0.396 nan 8.150 nan 0.000 0.443 36 A N -0.613 122.247 122.820 0.066 0.000 1.898 36 A HA 0.005 4.324 4.320 -0.000 0.000 0.216 36 A C 2.117 179.845 177.584 0.241 0.000 1.181 36 A CA 1.674 53.749 52.037 0.062 0.000 0.620 36 A CB -0.560 18.298 19.000 -0.236 0.000 0.819 36 A HN 0.645 nan 8.150 nan 0.000 0.442 37 L N -0.805 120.590 121.223 0.286 0.000 2.056 37 L HA -0.115 4.224 4.340 -0.000 0.000 0.207 37 L C 2.276 179.240 176.870 0.156 0.000 1.078 37 L CA 2.032 57.051 54.840 0.298 0.000 0.749 37 L CB -0.718 41.511 42.059 0.284 0.000 0.901 37 L HN 0.706 nan 8.230 nan 0.000 0.433 38 W N 0.459 121.782 121.300 0.038 0.000 2.358 38 W HA -0.275 4.384 4.660 -0.001 0.000 0.303 38 W C 2.024 178.576 176.519 0.056 0.000 1.208 38 W CA 1.832 59.189 57.345 0.020 0.000 1.274 38 W CB -0.269 29.207 29.460 0.028 0.000 1.138 38 W HN 0.419 nan 8.180 nan 0.000 0.515 39 D N 0.523 120.968 120.400 0.075 0.000 2.117 39 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 39 D C 2.372 178.665 176.300 -0.011 0.000 0.987 39 D CA 2.527 56.532 54.000 0.009 0.000 0.829 39 D CB -0.451 40.433 40.800 0.141 0.000 0.961 39 D HN 0.059 nan 8.370 nan 0.000 0.460 40 A N 0.025 122.869 122.820 0.039 0.000 1.898 40 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 40 A C 2.399 179.988 177.584 0.009 0.000 1.181 40 A CA 0.960 53.024 52.037 0.044 0.000 0.620 40 A CB -0.771 18.197 19.000 -0.053 0.000 0.819 40 A HN 0.368 nan 8.150 nan 0.000 0.442 41 L N -0.192 120.969 121.223 -0.103 0.000 2.141 41 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 41 L C 2.475 179.299 176.870 -0.077 0.000 1.094 41 L CA 1.694 56.480 54.840 -0.090 0.000 0.763 41 L CB -0.503 41.447 42.059 -0.182 0.000 0.908 41 L HN 0.646 nan 8.230 nan 0.000 0.437 42 T N -4.885 109.486 114.554 -0.304 0.000 3.069 42 T HA 0.233 4.582 4.350 -0.000 0.000 0.252 42 T C 1.049 175.687 174.700 -0.103 0.000 1.053 42 T CA 0.427 62.346 62.100 -0.301 0.000 0.964 42 T CB 0.711 69.153 68.868 -0.710 0.000 1.005 42 T HN 0.272 nan 8.240 nan 0.000 0.532 43 G N -0.544 108.251 108.800 -0.008 0.000 5.432 43 G HA2 0.368 4.328 3.960 -0.000 0.000 0.221 43 G HA3 0.368 4.328 3.960 -0.000 0.000 0.221 43 G C -0.081 174.938 174.900 0.199 0.000 0.809 43 G CA -0.265 44.879 45.100 0.074 0.000 0.700 43 G HN 0.327 nan 8.290 nan 0.000 0.367 44 W N -0.036 121.229 121.300 -0.059 0.000 5.420 44 W HA 0.162 4.822 4.660 0.000 0.000 0.158 44 W C -0.604 175.833 176.519 -0.136 0.000 1.406 44 W CA 0.314 57.616 57.345 -0.071 0.000 1.857 44 W CB -0.016 29.407 29.460 -0.062 0.000 0.541 44 W HN -0.069 nan 8.180 nan 0.000 1.113 45 V N 3.686 123.673 119.914 0.122 0.000 2.928 45 V HA -0.091 4.029 4.120 -0.000 0.000 0.307 45 V C 0.615 176.442 176.094 -0.445 0.000 1.105 45 V CA 0.983 63.197 62.300 -0.144 0.000 1.223 45 V CB 0.575 32.246 31.823 -0.253 0.000 0.930 45 V HN 0.097 nan 8.190 nan 0.000 0.499 46 E N 2.534 122.477 120.200 -0.427 0.000 2.313 46 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 46 E C -1.640 174.630 176.600 -0.551 0.000 1.038 46 E CA -0.453 55.723 56.400 -0.373 0.000 0.863 46 E CB 0.984 30.561 29.700 -0.206 0.000 1.060 46 E HN 0.562 nan 8.360 nan 0.000 0.402 47 Y N 1.388 121.677 120.300 -0.018 0.000 2.605 47 Y HA 0.380 4.930 4.550 -0.000 0.000 0.343 47 Y C -1.961 173.933 175.900 -0.009 0.000 1.036 47 Y CA -2.215 55.882 58.100 -0.005 0.000 1.065 47 Y CB 1.062 39.519 38.460 -0.005 0.000 1.288 47 Y HN 0.545 nan 8.280 nan 0.000 0.481 48 P HA 0.282 nan 4.420 nan 0.000 0.272 48 P C -1.503 175.936 177.300 0.231 0.000 1.240 48 P CA -0.269 62.970 63.100 0.232 0.000 0.791 48 P CB 0.586 32.353 31.700 0.111 0.000 0.978 49 L N 1.407 122.809 121.223 0.299 0.000 2.422 49 L HA 0.598 4.938 4.340 -0.000 0.000 0.264 49 L C -1.535 175.422 176.870 0.146 0.000 0.984 49 L CA -0.638 54.325 54.840 0.205 0.000 0.819 49 L CB 2.298 44.521 42.059 0.273 0.000 1.330 49 L HN 0.069 nan 8.230 nan 0.000 0.410 50 V N 5.413 125.375 119.914 0.080 0.000 2.407 50 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 50 V C -0.856 175.246 176.094 0.014 0.000 1.018 50 V CA -0.491 61.838 62.300 0.047 0.000 0.842 50 V CB 1.588 33.428 31.823 0.029 0.000 0.996 50 V HN 0.688 nan 8.190 nan 0.000 0.426 51 L N 4.909 126.126 121.223 -0.011 0.000 2.280 51 L HA 0.577 4.917 4.340 -0.000 0.000 0.287 51 L C -0.092 176.750 176.870 -0.046 0.000 1.023 51 L CA 0.219 55.005 54.840 -0.090 0.000 0.819 51 L CB 1.325 43.231 42.059 -0.254 0.000 1.212 51 L HN 0.753 nan 8.230 nan 0.000 0.420 52 E N 5.415 125.595 120.200 -0.034 0.000 2.073 52 E HA 0.100 4.449 4.350 -0.000 0.000 0.269 52 E C -1.658 174.987 176.600 0.075 0.000 0.917 52 E CA -0.580 55.834 56.400 0.024 0.000 0.757 52 E CB 0.594 30.302 29.700 0.013 0.000 1.111 52 E HN 0.640 nan 8.360 nan 0.000 0.410 53 W N 6.527 127.792 121.300 -0.058 0.000 2.288 53 W HA 0.306 4.966 4.660 -0.001 0.000 0.325 53 W C -0.542 176.001 176.519 0.040 0.000 1.019 53 W CA -0.931 56.410 57.345 -0.006 0.000 1.403 53 W CB 0.449 29.919 29.460 0.017 0.000 1.226 53 W HN 0.549 nan 8.180 nan 0.000 0.391 54 R N 3.893 124.625 120.500 0.387 0.000 2.532 54 R HA 0.176 4.515 4.340 -0.000 0.000 0.272 54 R C 0.541 177.028 176.300 0.312 0.000 1.032 54 R CA -0.591 55.664 56.100 0.260 0.000 1.089 54 R CB 0.668 31.051 30.300 0.138 0.000 1.098 54 R HN 0.258 nan 8.270 nan 0.000 0.526 55 Q N 1.197 121.113 119.800 0.193 0.000 2.416 55 Q HA -0.274 4.065 4.340 -0.000 0.000 0.319 55 Q C 0.354 176.460 176.000 0.176 0.000 1.318 55 Q CA 0.616 56.508 55.803 0.149 0.000 0.915 55 Q CB -1.682 27.122 28.738 0.109 0.000 1.184 55 Q HN 0.718 nan 8.270 nan 0.000 0.444 56 F N 1.466 121.412 119.950 -0.007 0.000 2.065 56 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 56 F C 1.996 177.716 175.800 -0.133 0.000 1.112 56 F CA 2.326 60.184 58.000 -0.236 0.000 1.212 56 F CB 0.201 38.891 39.000 -0.517 0.000 0.975 56 F HN 0.138 nan 8.300 nan 0.000 0.476 57 E N 0.440 120.599 120.200 -0.067 0.000 2.097 57 E HA -0.282 4.067 4.350 -0.000 0.000 0.196 57 E C 2.207 178.714 176.600 -0.155 0.000 1.000 57 E CA 1.767 58.090 56.400 -0.128 0.000 0.804 57 E CB -0.672 29.030 29.700 0.003 0.000 0.740 57 E HN 0.651 nan 8.360 nan 0.000 0.454 58 Q N 0.170 119.926 119.800 -0.073 0.000 2.096 58 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 58 Q C 2.286 178.247 176.000 -0.066 0.000 0.982 58 Q CA 1.852 57.629 55.803 -0.044 0.000 0.850 58 Q CB -0.174 28.566 28.738 0.003 0.000 0.901 58 Q HN 0.294 nan 8.270 nan 0.000 0.422 59 S N 0.537 116.189 115.700 -0.080 0.000 2.428 59 S HA -0.137 4.333 4.470 -0.000 0.000 0.230 59 S C 1.826 176.331 174.600 -0.159 0.000 1.014 59 S CA 1.071 59.247 58.200 -0.041 0.000 0.957 59 S CB -0.109 63.191 63.200 0.167 0.000 0.784 59 S HN 0.266 nan 8.310 nan 0.000 0.499 60 K N 1.180 121.359 120.400 -0.369 0.000 2.148 60 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 60 K C 2.306 178.811 176.600 -0.158 0.000 1.050 60 K CA 1.270 57.342 56.287 -0.359 0.000 0.942 60 K CB -0.187 32.016 32.500 -0.495 0.000 0.724 60 K HN 0.523 nan 8.250 nan 0.000 0.446 61 Q N 0.198 119.927 119.800 -0.119 0.000 2.123 61 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 61 Q C 1.776 177.753 176.000 -0.038 0.000 0.966 61 Q CA 1.041 56.807 55.803 -0.062 0.000 0.845 61 Q CB 0.113 28.823 28.738 -0.047 0.000 0.907 61 Q HN 0.330 nan 8.270 nan 0.000 0.439 62 L N 0.536 121.739 121.223 -0.034 0.000 2.591 62 L HA 0.050 4.389 4.340 -0.000 0.000 0.228 62 L C 1.404 178.273 176.870 -0.002 0.000 1.133 62 L CA 0.694 55.526 54.840 -0.012 0.000 0.880 62 L CB -0.041 42.015 42.059 -0.005 0.000 1.033 62 L HN 0.296 nan 8.230 nan 0.000 0.450 63 T N -5.382 109.167 114.554 -0.009 0.000 3.043 63 T HA 0.148 4.498 4.350 -0.000 0.000 0.272 63 T C 0.420 175.127 174.700 0.011 0.000 0.990 63 T CA -0.375 61.732 62.100 0.012 0.000 0.897 63 T CB 0.168 69.052 68.868 0.028 0.000 1.111 63 T HN 0.259 nan 8.240 nan 0.000 0.529 64 E N 1.657 121.855 120.200 -0.005 0.000 2.240 64 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 64 E C 0.244 176.846 176.600 0.005 0.000 1.385 64 E CA 0.304 56.704 56.400 -0.000 0.000 0.686 64 E CB -1.987 27.720 29.700 0.011 0.000 1.125 64 E HN 0.603 nan 8.360 nan 0.000 0.359 65 N N -2.255 116.437 118.700 -0.013 0.000 2.895 65 N HA -0.270 4.470 4.740 -0.000 0.000 0.237 65 N C 1.223 176.754 175.510 0.036 0.000 0.934 65 N CA 1.663 54.713 53.050 -0.000 0.000 0.984 65 N CB -1.193 37.304 38.487 0.016 0.000 1.089 65 N HN 0.592 nan 8.380 nan 0.000 0.604 66 G N -0.425 108.403 108.800 0.047 0.000 2.462 66 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.220 66 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.220 66 G C 1.541 176.522 174.900 0.135 0.000 1.121 66 G CA 1.353 46.507 45.100 0.090 0.000 0.758 66 G HN 0.617 nan 8.290 nan 0.000 0.559 67 A N 0.707 123.587 122.820 0.101 0.000 1.933 67 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 67 A C 2.161 179.896 177.584 0.252 0.000 1.175 67 A CA 2.181 54.331 52.037 0.189 0.000 0.628 67 A CB -0.323 18.599 19.000 -0.131 0.000 0.814 67 A HN 0.395 nan 8.150 nan 0.000 0.444 68 E N 0.747 121.053 120.200 0.177 0.000 2.072 68 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 68 E C 2.250 178.976 176.600 0.209 0.000 0.985 68 E CA 1.741 58.286 56.400 0.240 0.000 0.801 68 E CB -0.325 29.472 29.700 0.163 0.000 0.750 68 E HN 0.676 nan 8.360 nan 0.000 0.452 69 S N -0.788 115.022 115.700 0.183 0.000 2.399 69 S HA -0.124 4.345 4.470 -0.000 0.000 0.231 69 S C 2.118 176.862 174.600 0.240 0.000 1.022 69 S CA 1.171 59.474 58.200 0.173 0.000 0.983 69 S CB -0.587 62.697 63.200 0.139 0.000 0.803 69 S HN 0.121 nan 8.310 nan 0.000 0.480 70 V N 1.788 121.894 119.914 0.321 0.000 2.358 70 V HA -0.063 4.057 4.120 -0.000 0.000 0.246 70 V C 2.454 178.914 176.094 0.611 0.000 1.047 70 V CA 1.606 64.161 62.300 0.426 0.000 1.035 70 V CB -0.863 31.235 31.823 0.458 0.000 0.658 70 V HN 0.480 nan 8.190 nan 0.000 0.452 71 L N 0.255 121.839 121.223 0.602 0.000 2.042 71 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 71 L C 2.443 179.539 176.870 0.376 0.000 1.076 71 L CA 2.191 57.335 54.840 0.508 0.000 0.749 71 L CB -0.791 41.331 42.059 0.105 0.000 0.893 71 L HN 0.349 nan 8.230 nan 0.000 0.432 72 Q N -0.618 119.340 119.800 0.263 0.000 2.096 72 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 72 Q C 2.086 178.216 176.000 0.218 0.000 0.982 72 Q CA 2.559 58.474 55.803 0.187 0.000 0.850 72 Q CB -0.608 28.209 28.738 0.131 0.000 0.901 72 Q HN 0.451 nan 8.270 nan 0.000 0.422 73 V N 0.074 120.134 119.914 0.244 0.000 2.295 73 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 73 V C 1.978 178.215 176.094 0.239 0.000 1.049 73 V CA 1.939 64.378 62.300 0.231 0.000 1.024 73 V CB -0.760 31.165 31.823 0.171 0.000 0.648 73 V HN 0.297 nan 8.190 nan 0.000 0.447 74 F N 0.289 120.393 119.950 0.257 0.000 2.126 74 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 74 F C 2.666 178.576 175.800 0.184 0.000 1.096 74 F CA 1.664 59.796 58.000 0.220 0.000 1.255 74 F CB -0.438 38.692 39.000 0.217 0.000 0.997 74 F HN -0.036 nan 8.300 nan 0.000 0.479 75 R N 0.121 120.829 120.500 0.345 0.000 2.115 75 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 75 R C 2.010 178.425 176.300 0.192 0.000 1.111 75 R CA 1.371 57.600 56.100 0.214 0.000 0.976 75 R CB -0.465 29.920 30.300 0.142 0.000 0.870 75 R HN 0.414 nan 8.270 nan 0.000 0.445 76 E N 0.286 120.621 120.200 0.225 0.000 2.152 76 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 76 E C 1.930 178.760 176.600 0.383 0.000 0.983 76 E CA 0.879 57.419 56.400 0.234 0.000 0.818 76 E CB 0.026 29.818 29.700 0.154 0.000 0.758 76 E HN 0.300 nan 8.360 nan 0.000 0.467 77 A N 1.624 124.700 122.820 0.426 0.000 1.930 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 77 A C 2.088 179.740 177.584 0.114 0.000 1.175 77 A CA 1.083 53.269 52.037 0.248 0.000 0.627 77 A CB -0.183 18.847 19.000 0.051 0.000 0.815 77 A HN -0.058 nan 8.150 nan 0.000 0.443 78 K N 0.311 120.787 120.400 0.127 0.000 2.057 78 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 78 K C 2.134 178.769 176.600 0.057 0.000 1.050 78 K CA 1.409 57.733 56.287 0.061 0.000 0.935 78 K CB -0.655 31.896 32.500 0.085 0.000 0.715 78 K HN 0.331 nan 8.250 nan 0.000 0.439 79 A N 1.244 124.121 122.820 0.094 0.000 1.986 79 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 79 A C 1.729 179.359 177.584 0.077 0.000 1.171 79 A CA 1.769 53.852 52.037 0.078 0.000 0.640 79 A CB -0.351 18.700 19.000 0.086 0.000 0.811 79 A HN 0.505 nan 8.150 nan 0.000 0.451 80 E N -2.252 118.015 120.200 0.110 0.000 2.479 80 E HA 0.286 4.635 4.350 -0.000 0.000 0.193 80 E C 1.079 177.701 176.600 0.036 0.000 1.049 80 E CA 0.309 56.770 56.400 0.103 0.000 0.870 80 E CB 0.116 29.941 29.700 0.208 0.000 0.944 80 E HN 0.728 nan 8.360 nan 0.000 0.492 81 G N 0.871 109.667 108.800 -0.008 0.000 2.296 81 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.188 81 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.188 81 G C 0.383 175.187 174.900 -0.160 0.000 1.000 81 G CA -0.267 44.796 45.100 -0.061 0.000 0.672 81 G HN 0.356 nan 8.290 nan 0.000 0.483 82 A N 0.928 123.618 122.820 -0.217 0.000 2.524 82 A HA 0.458 4.778 4.320 -0.000 0.000 0.250 82 A C 0.389 177.703 177.584 -0.449 0.000 1.078 82 A CA 0.741 52.472 52.037 -0.510 0.000 0.761 82 A CB 0.254 18.994 19.000 -0.433 0.000 1.012 82 A HN 0.345 nan 8.150 nan 0.000 0.500 83 D N 3.013 123.055 120.400 -0.596 0.000 2.498 83 D HA 0.269 4.909 4.640 -0.000 0.000 0.229 83 D C -0.463 175.770 176.300 -0.112 0.000 1.188 83 D CA 0.370 54.217 54.000 -0.255 0.000 1.028 83 D CB -0.556 40.156 40.800 -0.147 0.000 1.087 83 D HN 0.389 nan 8.370 nan 0.000 0.510 84 I N 1.894 122.448 120.570 -0.026 0.000 2.436 84 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 84 I C 0.107 176.277 176.117 0.089 0.000 1.010 84 I CA -0.688 60.685 61.300 0.121 0.000 1.098 84 I CB 2.291 40.419 38.000 0.215 0.000 1.266 84 I HN -0.068 nan 8.210 nan 0.000 0.434 85 T N 6.882 121.487 114.554 0.086 0.000 2.771 85 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 85 T C -0.129 174.597 174.700 0.044 0.000 0.982 85 T CA -0.294 61.837 62.100 0.052 0.000 0.978 85 T CB 0.913 69.804 68.868 0.038 0.000 0.930 85 T HN 0.266 nan 8.240 nan 0.000 0.447 86 I N 4.025 124.613 120.570 0.030 0.000 2.377 86 I HA 0.471 4.641 4.170 -0.000 0.000 0.293 86 I C -0.337 175.778 176.117 -0.003 0.000 0.987 86 I CA -0.799 60.505 61.300 0.008 0.000 1.185 86 I CB 1.489 39.494 38.000 0.008 0.000 1.341 86 I HN 0.456 nan 8.210 nan 0.000 0.455 87 I N 7.325 127.899 120.570 0.006 0.000 2.382 87 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 87 I C -0.561 175.568 176.117 0.021 0.000 1.007 87 I CA -0.440 60.865 61.300 0.007 0.000 1.142 87 I CB 1.307 39.318 38.000 0.017 0.000 1.289 87 I HN 0.338 nan 8.210 nan 0.000 0.453 88 L N 6.883 128.088 121.223 -0.031 0.000 2.270 88 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 88 L C 0.460 177.319 176.870 -0.018 0.000 1.059 88 L CA -0.103 54.699 54.840 -0.063 0.000 0.839 88 L CB 0.619 42.546 42.059 -0.219 0.000 1.221 88 L HN 0.661 nan 8.230 nan 0.000 0.431 89 S N 0.000 115.727 115.700 0.044 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.228 58.200 0.047 0.000 1.107 89 S CB 0.000 63.231 63.200 0.052 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517