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 2xew_1_I DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.223 176.300 -0.128 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.085 0.000 0.000 2 Q N 2.970 122.669 119.800 -0.168 0.000 2.235 2 Q HA 0.835 5.175 4.340 -0.000 0.000 0.250 2 Q C -1.280 174.480 176.000 -0.399 0.000 0.909 2 Q CA -0.739 54.899 55.803 -0.275 0.000 0.910 2 Q CB 1.542 30.103 28.738 -0.294 0.000 1.223 2 Q HN 0.718 nan 8.270 nan 0.000 0.432 3 I N -0.955 119.327 120.570 -0.480 0.000 3.174 3 I HA 0.625 4.795 4.170 -0.000 0.000 0.313 3 I C -1.495 174.216 176.117 -0.677 0.000 1.155 3 I CA -1.321 59.659 61.300 -0.532 0.000 0.977 3 I CB 1.942 39.784 38.000 -0.264 0.000 1.248 3 I HN 0.496 nan 8.210 nan 0.000 0.453 4 F N 1.925 121.849 119.950 -0.043 0.000 2.508 4 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 4 F C -0.313 175.459 175.800 -0.047 0.000 1.090 4 F CA -1.085 56.892 58.000 -0.037 0.000 0.945 4 F CB 2.180 41.160 39.000 -0.032 0.000 1.156 4 F HN 0.092 nan 8.300 nan 0.000 0.463 5 V N 2.808 122.811 119.914 0.149 0.000 2.448 5 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 5 V C -0.547 175.594 176.094 0.078 0.000 1.025 5 V CA -1.078 61.268 62.300 0.075 0.000 0.859 5 V CB 1.774 33.623 31.823 0.043 0.000 0.988 5 V HN 0.670 nan 8.190 nan 0.000 0.431 6 K N 2.436 122.868 120.400 0.052 0.000 2.378 6 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 6 K C 0.079 176.764 176.600 0.143 0.000 0.931 6 K CA -0.633 55.698 56.287 0.073 0.000 0.794 6 K CB 2.404 34.925 32.500 0.035 0.000 1.181 6 K HN 0.851 nan 8.250 nan 0.000 0.425 7 T N -0.913 113.705 114.554 0.108 0.000 2.766 7 T HA 0.172 4.522 4.350 -0.000 0.000 0.295 7 T C 1.270 176.040 174.700 0.117 0.000 1.024 7 T CA -0.547 61.614 62.100 0.101 0.000 1.018 7 T CB 0.356 69.257 68.868 0.055 0.000 1.002 7 T HN 0.482 nan 8.240 nan 0.000 0.532 8 L N 0.441 121.700 121.223 0.061 0.000 2.610 8 L HA 0.075 4.415 4.340 -0.000 0.000 0.232 8 L C 2.127 179.008 176.870 0.018 0.000 1.149 8 L CA 0.422 55.272 54.840 0.016 0.000 0.872 8 L CB -0.684 41.341 42.059 -0.057 0.000 0.992 8 L HN 0.821 nan 8.230 nan 0.000 0.447 9 T N -0.685 113.886 114.554 0.027 0.000 3.086 9 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 9 T C 1.525 176.238 174.700 0.022 0.000 1.074 9 T CA 0.753 62.864 62.100 0.018 0.000 0.988 9 T CB 0.544 69.420 68.868 0.013 0.000 0.988 9 T HN 0.593 nan 8.240 nan 0.000 0.530 10 G N 2.114 110.937 108.800 0.037 0.000 2.284 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.247 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.247 10 G C 0.201 175.111 174.900 0.017 0.000 1.012 10 G CA -0.205 44.911 45.100 0.027 0.000 0.618 10 G HN 0.489 nan 8.290 nan 0.000 0.521 11 K N 1.780 122.193 120.400 0.021 0.000 2.511 11 K HA 0.304 4.624 4.320 -0.000 0.000 0.277 11 K C -0.008 176.609 176.600 0.028 0.000 1.025 11 K CA 1.141 57.440 56.287 0.020 0.000 1.112 11 K CB 0.216 32.730 32.500 0.022 0.000 0.859 11 K HN 0.224 nan 8.250 nan 0.000 0.485 12 T N 3.926 118.495 114.554 0.025 0.000 2.829 12 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 12 T C -0.030 174.713 174.700 0.071 0.000 0.999 12 T CA -0.677 61.449 62.100 0.044 0.000 0.983 12 T CB 0.742 69.616 68.868 0.009 0.000 0.968 12 T HN 0.321 nan 8.240 nan 0.000 0.446 13 I N 2.606 123.233 120.570 0.096 0.000 2.362 13 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 13 I C 0.200 176.396 176.117 0.132 0.000 0.994 13 I CA -0.704 60.648 61.300 0.087 0.000 1.158 13 I CB 1.748 39.781 38.000 0.055 0.000 1.315 13 I HN 0.473 nan 8.210 nan 0.000 0.451 14 T N 7.340 121.967 114.554 0.122 0.000 2.767 14 T HA 0.620 4.970 4.350 -0.000 0.000 0.288 14 T C -0.146 174.542 174.700 -0.019 0.000 0.963 14 T CA -0.384 61.769 62.100 0.087 0.000 1.019 14 T CB 0.822 69.775 68.868 0.142 0.000 0.923 14 T HN 0.281 nan 8.240 nan 0.000 0.468 15 L N 2.397 123.561 121.223 -0.098 0.000 2.341 15 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 15 L C 0.238 177.035 176.870 -0.123 0.000 1.009 15 L CA -0.992 53.795 54.840 -0.089 0.000 0.819 15 L CB 2.122 44.135 42.059 -0.077 0.000 1.323 15 L HN 0.581 nan 8.230 nan 0.000 0.425 16 E N 2.201 122.350 120.200 -0.085 0.000 2.134 16 E HA 0.567 4.916 4.350 -0.000 0.000 0.278 16 E C -1.280 175.276 176.600 -0.073 0.000 0.959 16 E CA -0.574 55.776 56.400 -0.084 0.000 0.783 16 E CB 1.613 31.278 29.700 -0.059 0.000 1.095 16 E HN 0.448 nan 8.360 nan 0.000 0.399 17 V N 0.451 120.315 119.914 -0.083 0.000 3.165 17 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 17 V C -0.807 175.250 176.094 -0.062 0.000 1.267 17 V CA -0.959 61.300 62.300 -0.069 0.000 1.067 17 V CB 1.934 33.709 31.823 -0.080 0.000 1.082 17 V HN 0.714 nan 8.190 nan 0.000 0.451 18 E N 0.336 120.506 120.200 -0.051 0.000 2.288 18 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 18 E C -2.353 174.222 176.600 -0.043 0.000 0.885 18 E CA -1.941 54.433 56.400 -0.044 0.000 0.767 18 E CB 2.807 32.487 29.700 -0.033 0.000 1.220 18 E HN 0.521 nan 8.360 nan 0.000 0.427 19 P HA -0.190 nan 4.420 nan 0.000 0.218 19 P C 0.968 178.252 177.300 -0.026 0.000 1.146 19 P CA 1.287 64.365 63.100 -0.037 0.000 0.813 19 P CB 0.183 31.864 31.700 -0.032 0.000 0.778 20 S N -2.817 112.869 115.700 -0.023 0.000 2.593 20 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 20 S C 0.537 175.130 174.600 -0.013 0.000 0.966 20 S CA -0.200 57.989 58.200 -0.017 0.000 0.914 20 S CB -0.796 62.394 63.200 -0.017 0.000 0.776 20 S HN 0.010 nan 8.310 nan 0.000 0.523 21 D N 3.954 124.344 120.400 -0.015 0.000 2.390 21 D HA 0.228 4.868 4.640 -0.000 0.000 0.249 21 D C 0.783 177.085 176.300 0.003 0.000 1.144 21 D CA 0.412 54.406 54.000 -0.011 0.000 0.880 21 D CB 1.283 42.071 40.800 -0.020 0.000 1.182 21 D HN 0.471 nan 8.370 nan 0.000 0.451 22 T N -0.651 113.909 114.554 0.010 0.000 2.766 22 T HA 0.107 4.457 4.350 -0.000 0.000 0.295 22 T C 1.776 176.495 174.700 0.032 0.000 1.024 22 T CA -0.834 61.283 62.100 0.029 0.000 1.018 22 T CB 0.720 69.603 68.868 0.025 0.000 1.002 22 T HN 0.118 nan 8.240 nan 0.000 0.532 23 I N 0.405 121.011 120.570 0.059 0.000 2.286 23 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 23 I C 2.564 178.693 176.117 0.020 0.000 1.115 23 I CA 1.438 62.761 61.300 0.039 0.000 1.392 23 I CB -1.551 36.485 38.000 0.060 0.000 1.065 23 I HN 0.809 nan 8.210 nan 0.000 0.418 24 E N 1.754 121.969 120.200 0.025 0.000 2.085 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 24 E C 1.872 178.476 176.600 0.007 0.000 0.994 24 E CA 1.474 57.884 56.400 0.015 0.000 0.801 24 E CB -0.193 29.517 29.700 0.017 0.000 0.743 24 E HN 0.371 nan 8.360 nan 0.000 0.453 25 N N -0.154 118.549 118.700 0.005 0.000 2.104 25 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 25 N C 1.866 177.371 175.510 -0.008 0.000 1.024 25 N CA 1.589 54.637 53.050 -0.002 0.000 0.853 25 N CB -0.498 37.986 38.487 -0.005 0.000 1.008 25 N HN 0.113 nan 8.380 nan 0.000 0.424 26 V N 1.573 121.481 119.914 -0.010 0.000 2.343 26 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 26 V C 2.132 178.219 176.094 -0.011 0.000 1.051 26 V CA 1.479 63.768 62.300 -0.018 0.000 1.036 26 V CB -0.384 31.422 31.823 -0.027 0.000 0.654 26 V HN 0.320 nan 8.190 nan 0.000 0.451 27 K N 0.266 120.664 120.400 -0.004 0.000 2.209 27 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 27 K C 2.257 178.858 176.600 0.001 0.000 1.048 27 K CA 1.321 57.609 56.287 0.000 0.000 0.940 27 K CB -0.341 32.162 32.500 0.004 0.000 0.729 27 K HN 0.493 nan 8.250 nan 0.000 0.451 28 A N 1.832 124.652 122.820 -0.001 0.000 1.898 28 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 28 A C 1.855 179.437 177.584 -0.003 0.000 1.181 28 A CA 1.373 53.409 52.037 -0.001 0.000 0.620 28 A CB -0.194 18.805 19.000 -0.001 0.000 0.819 28 A HN 0.168 nan 8.150 nan 0.000 0.442 29 K N -0.312 120.084 120.400 -0.006 0.000 2.097 29 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 29 K C 1.699 178.297 176.600 -0.004 0.000 1.050 29 K CA 1.398 57.680 56.287 -0.008 0.000 0.938 29 K CB -0.326 32.164 32.500 -0.016 0.000 0.718 29 K HN 0.521 nan 8.250 nan 0.000 0.442 30 I N 1.144 121.713 120.570 -0.002 0.000 2.286 30 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 30 I C 2.786 178.907 176.117 0.006 0.000 1.115 30 I CA 1.251 62.553 61.300 0.004 0.000 1.392 30 I CB -0.223 37.781 38.000 0.007 0.000 1.065 30 I HN 0.292 nan 8.210 nan 0.000 0.418 31 Q N 0.937 120.739 119.800 0.004 0.000 2.084 31 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 31 Q C 1.691 177.693 176.000 0.004 0.000 0.978 31 Q CA 1.821 57.627 55.803 0.005 0.000 0.844 31 Q CB 0.071 28.811 28.738 0.004 0.000 0.898 31 Q HN 0.424 nan 8.270 nan 0.000 0.426 32 D N 0.418 120.819 120.400 0.002 0.000 2.123 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 32 D C 1.531 177.833 176.300 0.003 0.000 0.992 32 D CA 1.329 55.330 54.000 0.001 0.000 0.833 32 D CB 0.036 40.835 40.800 -0.001 0.000 0.954 32 D HN 0.321 nan 8.370 nan 0.000 0.455 33 K N -0.195 120.208 120.400 0.004 0.000 2.262 33 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 33 K C 1.223 177.828 176.600 0.009 0.000 1.049 33 K CA 0.604 56.895 56.287 0.007 0.000 0.979 33 K CB 0.573 33.078 32.500 0.008 0.000 0.773 33 K HN 0.004 nan 8.250 nan 0.000 0.474 34 E N -1.100 119.105 120.200 0.009 0.000 2.571 34 E HA 0.093 4.443 4.350 -0.000 0.000 0.222 34 E C 0.868 177.473 176.600 0.009 0.000 0.904 34 E CA 0.525 56.931 56.400 0.011 0.000 1.157 34 E CB 1.435 31.143 29.700 0.014 0.000 1.158 34 E HN 0.332 nan 8.360 nan 0.000 0.540 35 G N 2.207 111.012 108.800 0.007 0.000 2.162 35 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 35 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 35 G C 0.322 175.226 174.900 0.007 0.000 0.976 35 G CA 0.382 45.486 45.100 0.006 0.000 0.655 35 G HN 0.250 nan 8.290 nan 0.000 0.533 36 I N 2.171 122.746 120.570 0.008 0.000 2.337 36 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 36 I C -1.831 174.291 176.117 0.008 0.000 1.046 36 I CA -2.262 59.043 61.300 0.009 0.000 1.324 36 I CB 1.051 39.057 38.000 0.011 0.000 1.409 36 I HN -0.141 nan 8.210 nan 0.000 0.494 37 P HA 0.040 nan 4.420 nan 0.000 0.266 37 P C -2.031 175.274 177.300 0.007 0.000 1.195 37 P CA -0.939 62.165 63.100 0.006 0.000 0.768 37 P CB 0.067 31.771 31.700 0.006 0.000 0.838 38 P HA -0.228 nan 4.420 nan 0.000 0.216 38 P C 1.067 178.372 177.300 0.009 0.000 1.150 38 P CA 1.625 64.730 63.100 0.008 0.000 0.843 38 P CB -0.303 31.401 31.700 0.008 0.000 0.787 39 D N -0.726 119.679 120.400 0.008 0.000 2.350 39 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 39 D C 1.364 177.669 176.300 0.009 0.000 0.968 39 D CA 0.931 54.936 54.000 0.009 0.000 0.894 39 D CB -0.467 40.338 40.800 0.008 0.000 0.909 39 D HN 0.308 nan 8.370 nan 0.000 0.520 40 Q N -0.338 119.467 119.800 0.008 0.000 2.356 40 Q HA 0.102 4.442 4.340 -0.000 0.000 0.205 40 Q C 0.182 176.188 176.000 0.010 0.000 0.901 40 Q CA 0.063 55.871 55.803 0.009 0.000 0.938 40 Q CB 0.618 29.361 28.738 0.008 0.000 1.081 40 Q HN 0.408 nan 8.270 nan 0.000 0.517 41 Q N 1.157 120.964 119.800 0.011 0.000 2.271 41 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 41 Q C -0.674 175.333 176.000 0.012 0.000 0.936 41 Q CA -0.340 55.471 55.803 0.013 0.000 0.909 41 Q CB 1.763 30.509 28.738 0.012 0.000 1.253 41 Q HN -0.003 nan 8.270 nan 0.000 0.440 42 R N 3.502 124.011 120.500 0.014 0.000 2.387 42 R HA 0.472 4.812 4.340 -0.000 0.000 0.314 42 R C -1.429 174.882 176.300 0.018 0.000 0.958 42 R CA -0.414 55.694 56.100 0.013 0.000 0.846 42 R CB 0.729 31.036 30.300 0.012 0.000 1.147 42 R HN 0.608 nan 8.270 nan 0.000 0.447 43 L N 5.943 127.170 121.223 0.006 0.000 2.317 43 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 43 L C -0.359 176.512 176.870 0.002 0.000 1.024 43 L CA -0.868 53.977 54.840 0.009 0.000 0.810 43 L CB 1.801 43.849 42.059 -0.018 0.000 1.240 43 L HN 0.594 nan 8.230 nan 0.000 0.427 44 I N 2.527 123.130 120.570 0.055 0.000 2.545 44 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 44 I C -1.248 174.961 176.117 0.154 0.000 1.040 44 I CA -0.507 60.837 61.300 0.073 0.000 1.068 44 I CB 2.405 40.465 38.000 0.101 0.000 1.251 44 I HN 0.352 nan 8.210 nan 0.000 0.424 45 F N 5.199 125.105 119.950 -0.074 0.000 2.574 45 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 45 F C 0.534 176.328 175.800 -0.011 0.000 1.130 45 F CA -0.518 57.453 58.000 -0.049 0.000 0.936 45 F CB 1.896 40.840 39.000 -0.093 0.000 1.219 45 F HN 0.656 nan 8.300 nan 0.000 0.445 46 A N 3.710 126.066 122.820 -0.774 0.000 2.704 46 A HA 0.127 4.447 4.320 -0.000 0.000 0.299 46 A C 1.657 179.124 177.584 -0.194 0.000 1.507 46 A CA 1.645 53.365 52.037 -0.528 0.000 0.776 46 A CB -2.201 16.448 19.000 -0.585 0.000 1.027 46 A HN 2.746 nan 8.150 nan 0.000 0.475 47 G N -2.166 106.572 108.800 -0.104 0.000 2.184 47 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 47 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 47 G C 0.092 174.983 174.900 -0.015 0.000 0.975 47 G CA 1.196 46.271 45.100 -0.041 0.000 0.642 47 G HN 1.160 nan 8.290 nan 0.000 0.536 48 K N 0.811 121.206 120.400 -0.008 0.000 2.235 48 K HA 0.438 4.758 4.320 -0.000 0.000 0.266 48 K C 0.496 177.088 176.600 -0.013 0.000 0.980 48 K CA -0.499 55.798 56.287 0.016 0.000 0.849 48 K CB 0.930 33.470 32.500 0.066 0.000 1.098 48 K HN 0.363 nan 8.250 nan 0.000 0.445 49 Q N 2.973 122.772 119.800 -0.001 0.000 2.274 49 Q HA 0.070 4.410 4.340 -0.000 0.000 0.280 49 Q C -0.416 175.542 176.000 -0.070 0.000 1.047 49 Q CA 0.189 55.981 55.803 -0.019 0.000 0.907 49 Q CB 0.417 29.161 28.738 0.010 0.000 1.171 49 Q HN 0.314 nan 8.270 nan 0.000 0.381 50 L N 2.657 123.782 121.223 -0.163 0.000 2.326 50 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 50 L C 0.349 177.204 176.870 -0.026 0.000 1.092 50 L CA -0.242 54.397 54.840 -0.335 0.000 0.810 50 L CB 0.547 42.328 42.059 -0.463 0.000 1.153 50 L HN 0.540 nan 8.230 nan 0.000 0.439 51 E N 1.543 121.858 120.200 0.191 0.000 2.249 51 E HA 0.055 4.405 4.350 -0.000 0.000 0.280 51 E C -0.187 176.505 176.600 0.154 0.000 1.016 51 E CA -0.700 55.807 56.400 0.179 0.000 0.830 51 E CB 1.632 31.455 29.700 0.205 0.000 1.081 51 E HN 0.502 nan 8.360 nan 0.000 0.395 52 D N 2.608 123.060 120.400 0.086 0.000 2.133 52 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 52 D C 1.717 178.055 176.300 0.065 0.000 0.997 52 D CA 1.341 55.379 54.000 0.062 0.000 0.840 52 D CB -0.138 40.685 40.800 0.039 0.000 0.947 52 D HN 0.687 nan 8.370 nan 0.000 0.452 53 G N -0.113 108.723 108.800 0.061 0.000 2.880 53 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.209 53 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.209 53 G C 0.823 175.746 174.900 0.039 0.000 1.157 53 G CA -0.182 44.943 45.100 0.041 0.000 0.779 53 G HN 0.061 nan 8.290 nan 0.000 0.539 54 R N 0.403 120.948 120.500 0.075 0.000 2.543 54 R HA 0.423 4.763 4.340 -0.000 0.000 0.268 54 R C 0.386 176.734 176.300 0.080 0.000 1.067 54 R CA -0.028 56.094 56.100 0.038 0.000 1.142 54 R CB 0.502 30.793 30.300 -0.016 0.000 1.110 54 R HN 0.227 nan 8.270 nan 0.000 0.549 55 T N -2.573 111.995 114.554 0.024 0.000 2.948 55 T HA 0.315 4.665 4.350 -0.000 0.000 0.285 55 T C 1.710 176.472 174.700 0.103 0.000 1.019 55 T CA -0.914 61.214 62.100 0.047 0.000 1.013 55 T CB 0.834 69.702 68.868 -0.001 0.000 1.117 55 T HN 0.425 nan 8.240 nan 0.000 0.533 56 L N 1.035 122.294 121.223 0.060 0.000 2.042 56 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 56 L C 3.181 180.064 176.870 0.022 0.000 1.076 56 L CA 1.866 56.727 54.840 0.036 0.000 0.749 56 L CB -0.839 41.195 42.059 -0.042 0.000 0.893 56 L HN 0.949 nan 8.230 nan 0.000 0.432 57 S N -1.180 114.517 115.700 -0.006 0.000 2.402 57 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 57 S C 1.551 176.137 174.600 -0.024 0.000 1.021 57 S CA 1.153 59.343 58.200 -0.016 0.000 0.974 57 S CB -0.437 62.749 63.200 -0.023 0.000 0.800 57 S HN 0.349 nan 8.310 nan 0.000 0.484 58 D N 1.172 121.536 120.400 -0.059 0.000 2.133 58 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 58 D C 1.237 177.421 176.300 -0.193 0.000 0.997 58 D CA 1.361 55.262 54.000 -0.165 0.000 0.840 58 D CB -0.467 40.158 40.800 -0.291 0.000 0.947 58 D HN 0.639 nan 8.370 nan 0.000 0.452 59 Y N -0.130 120.170 120.300 0.000 0.000 2.490 59 Y HA 0.051 4.601 4.550 -0.000 0.000 0.281 59 Y C 0.729 176.656 175.900 0.046 0.000 1.174 59 Y CA -0.176 57.946 58.100 0.035 0.000 1.295 59 Y CB 0.210 38.688 38.460 0.030 0.000 1.062 59 Y HN -0.142 nan 8.280 nan 0.000 0.522 60 N N 0.472 119.238 118.700 0.110 0.000 2.818 60 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 60 N C -0.845 174.672 175.510 0.012 0.000 1.108 60 N CA 0.517 53.617 53.050 0.083 0.000 0.745 60 N CB -1.532 37.044 38.487 0.148 0.000 1.104 60 N HN 0.321 nan 8.380 nan 0.000 0.557 61 I N 1.465 121.971 120.570 -0.107 0.000 2.352 61 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 61 I C 0.919 176.929 176.117 -0.178 0.000 1.036 61 I CA 0.010 61.116 61.300 -0.323 0.000 1.336 61 I CB 0.876 38.602 38.000 -0.457 0.000 1.407 61 I HN 0.022 nan 8.210 nan 0.000 0.497 62 Q N 5.403 125.115 119.800 -0.147 0.000 2.572 62 Q HA 0.402 4.742 4.340 -0.000 0.000 0.284 62 Q C -0.633 175.313 176.000 -0.090 0.000 1.091 62 Q CA -1.284 54.470 55.803 -0.082 0.000 0.840 62 Q CB 1.663 30.384 28.738 -0.029 0.000 1.433 62 Q HN 0.488 nan 8.270 nan 0.000 0.471 63 K N 0.376 120.735 120.400 -0.068 0.000 2.518 63 K HA -0.072 4.248 4.320 -0.000 0.000 0.276 63 K C -0.380 176.184 176.600 -0.059 0.000 0.974 63 K CA 0.270 56.508 56.287 -0.083 0.000 0.986 63 K CB 0.394 32.859 32.500 -0.059 0.000 0.901 63 K HN 0.610 nan 8.250 nan 0.000 0.497 64 E N -0.317 119.814 120.200 -0.115 0.000 3.673 64 E HA -0.179 4.171 4.350 -0.000 0.000 0.309 64 E C -0.896 175.775 176.600 0.118 0.000 0.819 64 E CA 1.386 57.785 56.400 -0.001 0.000 1.111 64 E CB -1.453 28.320 29.700 0.122 0.000 1.561 64 E HN 0.683 nan 8.360 nan 0.000 0.450 65 S N 0.042 115.750 115.700 0.013 0.000 2.573 65 S HA 0.281 4.751 4.470 -0.000 0.000 0.277 65 S C 0.306 174.992 174.600 0.143 0.000 1.346 65 S CA 0.412 58.651 58.200 0.064 0.000 1.034 65 S CB 1.059 64.157 63.200 -0.169 0.000 0.879 65 S HN 0.184 nan 8.310 nan 0.000 0.528 66 T N 3.501 118.185 114.554 0.216 0.000 2.786 66 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 66 T C -0.212 174.551 174.700 0.105 0.000 0.992 66 T CA -0.501 61.695 62.100 0.159 0.000 0.954 66 T CB 0.265 69.175 68.868 0.070 0.000 0.934 66 T HN 0.326 nan 8.240 nan 0.000 0.440 67 L N 2.933 124.178 121.223 0.036 0.000 2.375 67 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 67 L C 0.271 177.089 176.870 -0.086 0.000 1.058 67 L CA -1.207 53.657 54.840 0.040 0.000 0.803 67 L CB 0.804 42.876 42.059 0.021 0.000 1.212 67 L HN 0.502 nan 8.230 nan 0.000 0.451 68 H N 1.960 121.084 119.070 0.090 0.000 2.458 68 H HA 0.395 4.951 4.556 -0.000 0.000 0.330 68 H C -0.899 174.448 175.328 0.032 0.000 1.111 68 H CA -0.623 55.456 56.048 0.050 0.000 1.245 68 H CB 2.415 32.196 29.762 0.032 0.000 1.456 68 H HN 0.214 nan 8.280 nan 0.000 0.488 69 L N 5.268 126.589 121.223 0.164 0.000 2.298 69 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 69 L C -0.722 176.191 176.870 0.072 0.000 1.013 69 L CA -0.718 54.175 54.840 0.089 0.000 0.824 69 L CB 0.688 42.785 42.059 0.064 0.000 1.221 69 L HN 0.347 nan 8.230 nan 0.000 0.418 70 V N 2.911 122.853 119.914 0.047 0.000 2.815 70 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 70 V C 0.060 176.164 176.094 0.016 0.000 1.064 70 V CA -1.083 61.231 62.300 0.023 0.000 0.952 70 V CB 1.725 33.552 31.823 0.007 0.000 1.020 70 V HN 0.712 nan 8.190 nan 0.000 0.439 71 L N 2.999 124.228 121.223 0.011 0.000 2.455 71 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 71 L C 0.698 177.572 176.870 0.006 0.000 1.174 71 L CA 0.126 54.971 54.840 0.009 0.000 0.869 71 L CB 0.520 42.582 42.059 0.006 0.000 1.130 71 L HN 0.730 nan 8.230 nan 0.000 0.474 72 R N 3.963 124.467 120.500 0.007 0.000 2.229 72 R HA 0.503 4.843 4.340 -0.000 0.000 0.332 72 R C -0.794 175.510 176.300 0.005 0.000 0.989 72 R CA -0.460 55.644 56.100 0.006 0.000 0.842 72 R CB 0.677 30.982 30.300 0.008 0.000 1.119 72 R HN 0.538 nan 8.270 nan 0.000 0.456 73 L N 3.139 124.364 121.223 0.004 0.000 2.387 73 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 73 L C 0.599 177.471 176.870 0.004 0.000 1.059 73 L CA -1.190 53.652 54.840 0.003 0.000 0.801 73 L CB 0.902 42.962 42.059 0.002 0.000 1.223 73 L HN 0.415 nan 8.230 nan 0.000 0.456 74 R N 0.713 121.215 120.500 0.003 0.000 2.491 74 R HA 0.140 4.480 4.340 -0.000 0.000 0.283 74 R C 0.679 176.980 176.300 0.003 0.000 1.072 74 R CA 0.298 56.400 56.100 0.003 0.000 1.048 74 R CB 0.650 30.952 30.300 0.003 0.000 0.983 74 R HN 0.912 nan 8.270 nan 0.000 0.450 75 G N 0.343 109.145 108.800 0.003 0.000 2.768 75 G HA2 0.343 4.303 3.960 -0.000 0.000 0.201 75 G HA3 0.343 4.303 3.960 -0.000 0.000 0.201 75 G C 0.440 175.342 174.900 0.003 0.000 1.089 75 G CA 0.635 45.736 45.100 0.003 0.000 0.787 75 G HN 0.916 nan 8.290 nan 0.000 0.547 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925