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 1zxt_1_D DATA FIRST_RESID 5 DATA SEQUENCE VSYTPNSccY GFQQHPPPVQ ILKEWYPTSP AcPKPGVILL TKRGRQIcAD DATA SEQUENCE PSKNWVRQLM QRLPAIAHH 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 5 V HA 0.000 nan 4.120 nan 0.000 0.000 5 V C 0.000 176.176 176.094 0.137 0.000 0.000 5 V CA 0.000 62.344 62.300 0.074 0.000 0.000 5 V CB 0.000 31.882 31.823 0.098 0.000 0.000 6 S N -0.818 114.958 115.700 0.126 0.000 2.641 6 S HA 0.488 4.959 4.470 0.001 0.000 0.251 6 S C 0.076 174.780 174.600 0.174 0.000 1.332 6 S CA 0.885 59.208 58.200 0.207 0.000 0.968 6 S CB 0.888 64.161 63.200 0.122 0.000 0.987 6 S HN 0.379 nan 8.310 nan 0.000 0.587 7 Y N -0.637 119.666 120.300 0.005 0.000 2.380 7 Y HA 0.308 4.858 4.550 0.000 0.000 0.135 7 Y C 0.819 176.720 175.900 0.003 0.000 1.656 7 Y CA 0.207 58.308 58.100 0.002 0.000 1.574 7 Y CB -0.325 38.136 38.460 0.001 0.000 1.137 7 Y HN 0.683 nan 8.280 nan 0.000 0.310 8 T N 1.254 115.931 114.554 0.205 0.000 2.943 8 T HA 0.577 4.927 4.350 0.001 0.000 0.284 8 T C -2.568 172.181 174.700 0.081 0.000 1.015 8 T CA -1.729 60.435 62.100 0.107 0.000 1.042 8 T CB 1.219 70.157 68.868 0.117 0.000 1.055 8 T HN 0.137 nan 8.240 nan 0.000 0.500 9 P HA 0.308 nan 4.420 nan 0.000 0.272 9 P C -0.934 176.399 177.300 0.055 0.000 1.230 9 P CA -0.551 62.582 63.100 0.056 0.000 0.788 9 P CB 0.422 32.150 31.700 0.047 0.000 0.949 10 N N -0.007 118.733 118.700 0.065 0.000 2.362 10 N HA 0.169 4.909 4.740 0.001 0.000 0.298 10 N C -0.611 174.938 175.510 0.064 0.000 1.048 10 N CA -0.364 52.722 53.050 0.061 0.000 0.858 10 N CB 1.581 40.105 38.487 0.062 0.000 1.218 10 N HN 0.274 nan 8.380 nan 0.000 0.488 11 S N 1.216 116.953 115.700 0.060 0.000 2.439 11 S HA 0.482 4.952 4.470 0.001 0.000 0.282 11 S C -0.474 174.132 174.600 0.009 0.000 1.170 11 S CA -0.374 57.863 58.200 0.061 0.000 1.054 11 S CB -0.452 62.821 63.200 0.122 0.000 0.956 11 S HN 0.513 nan 8.310 nan 0.000 0.490 12 c N 3.644 122.174 118.600 -0.118 0.000 2.994 12 c HA 0.542 5.113 4.570 0.001 0.000 0.304 12 c C -0.167 173.582 174.090 -0.568 0.000 1.273 12 c CA -1.025 55.122 56.329 -0.303 0.000 1.537 12 c CB 0.876 43.165 42.510 -0.368 0.000 2.001 12 c HN 0.832 nan 8.230 nan 0.000 0.471 13 c N 2.249 120.562 118.600 -0.478 0.000 2.303 13 c HA 0.386 4.956 4.570 0.001 0.000 0.341 13 c C -0.488 173.178 174.090 -0.707 0.000 1.244 13 c CA -0.315 55.722 56.329 -0.487 0.000 1.765 13 c CB -1.738 40.634 42.510 -0.229 0.000 2.379 13 c HN 0.827 nan 8.230 nan 0.000 0.530 14 Y N 2.545 122.725 120.300 -0.201 0.000 2.850 14 Y HA 0.536 5.086 4.550 0.000 0.000 0.360 14 Y C 0.976 176.717 175.900 -0.265 0.000 1.174 14 Y CA 0.120 58.096 58.100 -0.206 0.000 1.373 14 Y CB -0.075 38.324 38.460 -0.102 0.000 1.487 14 Y HN 1.045 nan 8.280 nan 0.000 0.553 15 G N 0.310 108.844 108.800 -0.444 0.000 2.484 15 G HA2 0.109 4.070 3.960 0.001 0.000 0.685 15 G HA3 0.109 4.070 3.960 0.001 0.000 0.685 15 G C -1.610 172.945 174.900 -0.575 0.000 1.294 15 G CA -1.382 43.462 45.100 -0.427 0.000 0.879 15 G HN 0.036 nan 8.290 nan 0.000 0.646 16 F N -0.050 119.923 119.950 0.038 0.000 2.551 16 F HA 0.622 5.149 4.527 0.000 0.000 0.316 16 F C 0.505 176.350 175.800 0.075 0.000 1.089 16 F CA -0.827 57.196 58.000 0.037 0.000 0.915 16 F CB 2.408 41.413 39.000 0.008 0.000 1.186 16 F HN 0.641 nan 8.300 nan 0.000 0.456 17 Q N 2.250 122.232 119.800 0.303 0.000 2.262 17 Q HA 0.058 4.398 4.340 0.001 0.000 0.272 17 Q C 0.462 176.662 176.000 0.333 0.000 1.076 17 Q CA 0.011 55.969 55.803 0.260 0.000 0.905 17 Q CB 0.741 29.622 28.738 0.238 0.000 1.182 17 Q HN 0.551 nan 8.270 nan 0.000 0.390 18 Q N 1.899 121.806 119.800 0.179 0.000 2.392 18 Q HA 0.046 4.387 4.340 0.001 0.000 0.203 18 Q C -0.517 175.353 176.000 -0.217 0.000 0.917 18 Q CA 0.511 56.380 55.803 0.110 0.000 0.939 18 Q CB 0.600 29.320 28.738 -0.030 0.000 1.063 18 Q HN 0.610 nan 8.270 nan 0.000 0.516 19 H N 0.588 119.615 119.070 -0.071 0.000 2.519 19 H HA 0.315 4.871 4.556 0.001 0.000 0.316 19 H C -2.130 172.922 175.328 -0.462 0.000 1.065 19 H CA -2.313 53.567 56.048 -0.280 0.000 1.264 19 H CB 1.080 30.753 29.762 -0.148 0.000 1.413 19 H HN -0.101 nan 8.280 nan 0.000 0.465 20 P HA -0.014 nan 4.420 nan 0.000 0.265 20 P C -2.141 175.022 177.300 -0.229 0.000 1.187 20 P CA -0.726 61.903 63.100 -0.785 0.000 0.766 20 P CB 0.079 31.267 31.700 -0.853 0.000 0.820 21 P HA 0.243 nan 4.420 nan 0.000 0.274 21 P C -2.551 174.741 177.300 -0.014 0.000 1.246 21 P CA -1.709 61.390 63.100 -0.003 0.000 0.795 21 P CB -0.738 30.996 31.700 0.057 0.000 1.006 22 P HA 0.010 nan 4.420 nan 0.000 0.266 22 P C 1.208 178.514 177.300 0.011 0.000 1.215 22 P CA 0.030 63.125 63.100 -0.008 0.000 0.763 22 P CB 0.155 31.850 31.700 -0.007 0.000 0.806 23 V N 3.304 123.225 119.914 0.012 0.000 2.392 23 V HA -0.296 3.824 4.120 0.001 0.000 0.249 23 V C 2.549 178.659 176.094 0.026 0.000 1.059 23 V CA 2.032 64.349 62.300 0.028 0.000 1.051 23 V CB -1.268 30.570 31.823 0.025 0.000 0.658 23 V HN 0.647 nan 8.190 nan 0.000 0.455 24 Q N 0.610 120.420 119.800 0.017 0.000 2.173 24 Q HA -0.253 4.087 4.340 0.001 0.000 0.208 24 Q C 2.077 178.089 176.000 0.019 0.000 0.989 24 Q CA 2.678 58.491 55.803 0.016 0.000 0.872 24 Q CB -0.291 28.452 28.738 0.008 0.000 0.909 24 Q HN 0.898 nan 8.270 nan 0.000 0.420 25 I N -2.230 118.352 120.570 0.020 0.000 3.728 25 I HA 0.173 4.343 4.170 0.001 0.000 0.307 25 I C 0.009 176.144 176.117 0.029 0.000 1.276 25 I CA -0.252 61.060 61.300 0.021 0.000 1.285 25 I CB 0.100 38.111 38.000 0.018 0.000 1.038 25 I HN -0.062 nan 8.210 nan 0.000 0.445 26 L N 2.213 123.459 121.223 0.038 0.000 2.331 26 L HA 0.268 4.608 4.340 0.001 0.000 0.278 26 L C 1.227 178.130 176.870 0.054 0.000 1.106 26 L CA 0.065 54.935 54.840 0.050 0.000 0.824 26 L CB 1.324 43.420 42.059 0.061 0.000 1.142 26 L HN 0.184 nan 8.230 nan 0.000 0.443 27 K N 2.177 122.611 120.400 0.058 0.000 2.225 27 K HA 0.139 4.460 4.320 0.001 0.000 0.204 27 K C 0.184 176.838 176.600 0.089 0.000 1.047 27 K CA 0.467 56.788 56.287 0.058 0.000 0.970 27 K CB 0.757 33.279 32.500 0.036 0.000 0.939 27 K HN 0.825 nan 8.250 nan 0.000 0.472 28 E N -1.080 119.188 120.200 0.113 0.000 2.402 28 E HA 0.142 4.492 4.350 0.001 0.000 0.270 28 E C -1.457 175.268 176.600 0.209 0.000 1.131 28 E CA -1.096 55.398 56.400 0.157 0.000 0.884 28 E CB 0.769 30.535 29.700 0.111 0.000 1.564 28 E HN 0.163 nan 8.360 nan 0.000 0.456 29 W N 0.193 121.500 121.300 0.013 0.000 3.062 29 W HA 0.726 5.386 4.660 0.000 0.000 0.336 29 W C -2.046 174.490 176.519 0.027 0.000 1.224 29 W CA -1.109 56.176 57.345 -0.101 0.000 1.159 29 W CB 0.586 29.980 29.460 -0.111 0.000 1.454 29 W HN 0.719 nan 8.180 nan 0.000 0.569 30 Y N -1.854 118.477 120.300 0.052 0.000 2.592 30 Y HA 0.669 5.219 4.550 0.000 0.000 0.334 30 Y C -2.961 173.054 175.900 0.192 0.000 1.136 30 Y CA -2.939 55.059 58.100 -0.170 0.000 1.042 30 Y CB 0.927 39.291 38.460 -0.160 0.000 1.325 30 Y HN 0.111 nan 8.280 nan 0.000 0.457 31 P HA 0.148 nan 4.420 nan 0.000 0.274 31 P C -0.059 177.401 177.300 0.268 0.000 1.237 31 P CA -0.081 63.197 63.100 0.297 0.000 0.793 31 P CB 1.224 33.078 31.700 0.255 0.000 0.977 32 T N -1.712 112.957 114.554 0.192 0.000 2.726 32 T HA 0.141 4.491 4.350 0.001 0.000 0.294 32 T C 0.685 175.461 174.700 0.128 0.000 1.013 32 T CA -0.504 61.694 62.100 0.164 0.000 0.996 32 T CB -0.129 68.801 68.868 0.103 0.000 1.016 32 T HN 0.402 nan 8.240 nan 0.000 0.529 33 S N 1.729 117.487 115.700 0.098 0.000 2.563 33 S HA 0.133 4.603 4.470 0.001 0.000 0.284 33 S C -1.012 173.623 174.600 0.057 0.000 1.331 33 S CA -1.223 57.017 58.200 0.068 0.000 1.047 33 S CB 0.114 63.345 63.200 0.052 0.000 0.859 33 S HN 0.685 nan 8.310 nan 0.000 0.514 34 P HA 0.039 nan 4.420 nan 0.000 0.226 34 P C 0.814 178.133 177.300 0.033 0.000 1.153 34 P CA 0.880 64.003 63.100 0.037 0.000 0.777 34 P CB -0.149 31.567 31.700 0.025 0.000 0.794 35 A N -0.706 122.133 122.820 0.031 0.000 2.206 35 A HA 0.012 4.332 4.320 0.001 0.000 0.211 35 A C 1.199 178.809 177.584 0.044 0.000 1.158 35 A CA 0.088 52.144 52.037 0.032 0.000 0.761 35 A CB -1.245 17.772 19.000 0.029 0.000 0.801 35 A HN 0.220 nan 8.150 nan 0.000 0.473 36 c N 0.826 119.453 118.600 0.046 0.000 2.653 36 c HA 0.257 4.827 4.570 0.001 0.000 0.421 36 c C -0.369 173.754 174.090 0.055 0.000 1.334 36 c CA -0.550 55.808 56.329 0.048 0.000 1.885 36 c CB 0.418 42.944 42.510 0.027 0.000 2.645 36 c HN 0.483 nan 8.230 nan 0.000 0.601 37 P HA -0.057 nan 4.420 nan 0.000 0.220 37 P C 0.020 177.359 177.300 0.065 0.000 1.148 37 P CA 1.509 64.648 63.100 0.066 0.000 0.803 37 P CB 0.146 31.893 31.700 0.078 0.000 0.782 38 K N -0.218 120.225 120.400 0.072 0.000 2.378 38 K HA 0.468 4.788 4.320 0.001 0.000 0.252 38 K C -2.797 173.863 176.600 0.100 0.000 0.931 38 K CA -2.396 53.945 56.287 0.089 0.000 0.794 38 K CB 1.200 33.768 32.500 0.113 0.000 1.181 38 K HN -0.132 nan 8.250 nan 0.000 0.425 39 P HA 0.333 nan 4.420 nan 0.000 0.275 39 P C -0.339 177.044 177.300 0.139 0.000 1.227 39 P CA -0.282 62.871 63.100 0.088 0.000 0.781 39 P CB 1.000 32.723 31.700 0.038 0.000 0.906 40 G N 0.401 109.281 108.800 0.132 0.000 2.695 40 G HA2 0.602 4.562 3.960 0.001 0.000 0.290 40 G HA3 0.602 4.562 3.960 0.001 0.000 0.290 40 G C -1.178 173.767 174.900 0.076 0.000 1.410 40 G CA -0.733 44.464 45.100 0.163 0.000 0.844 40 G HN 0.487 nan 8.290 nan 0.000 0.478 41 V N -1.547 118.369 119.914 0.003 0.000 2.715 41 V HA 0.757 4.877 4.120 0.001 0.000 0.310 41 V C -0.598 175.487 176.094 -0.014 0.000 1.054 41 V CA -1.257 61.056 62.300 0.023 0.000 0.928 41 V CB 1.817 33.600 31.823 -0.066 0.000 1.007 41 V HN 0.562 nan 8.190 nan 0.000 0.437 42 I N 4.670 125.170 120.570 -0.117 0.000 2.312 42 I HA 0.412 4.583 4.170 0.001 0.000 0.290 42 I C -0.045 175.916 176.117 -0.260 0.000 1.008 42 I CA -0.588 60.544 61.300 -0.279 0.000 1.226 42 I CB 1.160 38.770 38.000 -0.650 0.000 1.371 42 I HN 0.607 nan 8.210 nan 0.000 0.468 43 L N 6.717 127.878 121.223 -0.105 0.000 2.278 43 L HA 0.320 4.660 4.340 0.001 0.000 0.287 43 L C -0.222 176.620 176.870 -0.047 0.000 1.072 43 L CA -0.589 54.234 54.840 -0.028 0.000 0.819 43 L CB 0.907 42.982 42.059 0.026 0.000 1.176 43 L HN 0.338 nan 8.230 nan 0.000 0.435 44 L N 4.329 125.533 121.223 -0.033 0.000 2.272 44 L HA 0.428 4.768 4.340 0.001 0.000 0.289 44 L C 0.638 177.524 176.870 0.026 0.000 1.032 44 L CA 0.111 54.948 54.840 -0.006 0.000 0.810 44 L CB 1.596 43.681 42.059 0.044 0.000 1.205 44 L HN 0.703 nan 8.230 nan 0.000 0.422 45 T N 0.916 115.484 114.554 0.022 0.000 2.816 45 T HA 0.275 4.626 4.350 0.001 0.000 0.282 45 T C 1.098 175.807 174.700 0.016 0.000 0.993 45 T CA -0.341 61.773 62.100 0.024 0.000 0.994 45 T CB 0.731 69.612 68.868 0.023 0.000 1.025 45 T HN 0.670 nan 8.240 nan 0.000 0.529 46 K N 0.008 120.416 120.400 0.014 0.000 2.147 46 K HA -0.021 4.299 4.320 0.001 0.000 0.205 46 K C 2.342 178.942 176.600 0.001 0.000 1.049 46 K CA 1.184 57.474 56.287 0.006 0.000 0.936 46 K CB -0.104 32.402 32.500 0.009 0.000 0.722 46 K HN 0.499 nan 8.250 nan 0.000 0.446 47 R N -0.597 119.907 120.500 0.006 0.000 2.313 47 R HA 0.053 4.393 4.340 0.001 0.000 0.199 47 R C 0.859 177.163 176.300 0.007 0.000 0.958 47 R CA 0.550 56.654 56.100 0.006 0.000 1.047 47 R CB 0.464 30.770 30.300 0.009 0.000 0.955 47 R HN 0.387 nan 8.270 nan 0.000 0.481 48 G N 1.422 110.226 108.800 0.007 0.000 2.175 48 G HA2 -0.323 3.638 3.960 0.001 0.000 0.244 48 G HA3 -0.323 3.638 3.960 0.001 0.000 0.244 48 G C 0.078 174.992 174.900 0.023 0.000 0.982 48 G CA -0.131 44.975 45.100 0.011 0.000 0.641 48 G HN 0.363 nan 8.290 nan 0.000 0.527 49 R N 0.903 121.417 120.500 0.023 0.000 2.491 49 R HA 0.364 4.704 4.340 0.001 0.000 0.283 49 R C -0.138 176.177 176.300 0.026 0.000 1.072 49 R CA 0.028 56.145 56.100 0.029 0.000 1.048 49 R CB 0.190 30.508 30.300 0.028 0.000 0.983 49 R HN 0.415 nan 8.270 nan 0.000 0.450 50 Q N 4.820 124.639 119.800 0.032 0.000 2.360 50 Q HA 0.285 4.625 4.340 0.001 0.000 0.254 50 Q C -0.654 175.360 176.000 0.024 0.000 0.975 50 Q CA -0.205 55.608 55.803 0.017 0.000 0.912 50 Q CB 1.494 30.259 28.738 0.044 0.000 1.212 50 Q HN 0.545 nan 8.270 nan 0.000 0.452 51 I N 2.192 122.772 120.570 0.017 0.000 2.307 51 I HA 0.185 4.356 4.170 0.001 0.000 0.289 51 I C -0.167 175.984 176.117 0.056 0.000 1.021 51 I CA -0.778 60.553 61.300 0.051 0.000 1.224 51 I CB 1.043 39.087 38.000 0.074 0.000 1.376 51 I HN 0.581 nan 8.210 nan 0.000 0.470 52 c N 6.301 124.955 118.600 0.089 0.000 2.638 52 c HA 0.510 5.080 4.570 0.001 0.000 0.410 52 c C 0.951 175.203 174.090 0.270 0.000 1.404 52 c CA -0.083 56.345 56.329 0.164 0.000 1.651 52 c CB -1.276 41.314 42.510 0.133 0.000 2.495 52 c HN 0.847 nan 8.230 nan 0.000 0.606 53 A N 3.415 126.343 122.820 0.179 0.000 2.479 53 A HA 0.670 4.990 4.320 0.001 0.000 0.296 53 A C -0.867 176.382 177.584 -0.559 0.000 1.121 53 A CA -0.415 51.581 52.037 -0.067 0.000 0.743 53 A CB 0.956 19.842 19.000 -0.191 0.000 1.323 53 A HN 0.800 nan 8.150 nan 0.000 0.415 54 D N 1.685 121.518 120.400 -0.945 0.000 2.392 54 D HA 0.333 4.973 4.640 0.001 0.000 0.228 54 D C -1.836 173.973 176.300 -0.819 0.000 1.074 54 D CA -1.544 51.644 54.000 -1.353 0.000 0.838 54 D CB 1.554 41.583 40.800 -1.285 0.000 1.067 54 D HN 0.156 nan 8.370 nan 0.000 0.511 55 P HA -0.073 nan 4.420 nan 0.000 0.230 55 P C 1.167 178.239 177.300 -0.380 0.000 1.158 55 P CA 0.409 63.231 63.100 -0.464 0.000 0.769 55 P CB 0.289 31.791 31.700 -0.330 0.000 0.807 56 S N -0.205 115.279 115.700 -0.360 0.000 2.370 56 S HA -0.114 4.356 4.470 0.001 0.000 0.226 56 S C 1.110 175.536 174.600 -0.290 0.000 1.033 56 S CA 1.108 59.150 58.200 -0.264 0.000 1.011 56 S CB -0.684 62.390 63.200 -0.210 0.000 0.852 56 S HN 0.187 nan 8.310 nan 0.000 0.457 57 K N 2.812 122.961 120.400 -0.419 0.000 2.412 57 K HA 0.146 4.466 4.320 0.001 0.000 0.281 57 K C 0.871 177.205 176.600 -0.443 0.000 1.027 57 K CA -0.095 55.914 56.287 -0.462 0.000 0.989 57 K CB 0.109 32.119 32.500 -0.816 0.000 0.935 57 K HN 0.211 nan 8.250 nan 0.000 0.475 58 N N 3.198 121.756 118.700 -0.236 0.000 2.205 58 N HA -0.137 4.604 4.740 0.001 0.000 0.186 58 N C 1.444 176.886 175.510 -0.114 0.000 1.015 58 N CA 1.195 54.157 53.050 -0.146 0.000 0.862 58 N CB 0.121 38.583 38.487 -0.043 0.000 0.986 58 N HN 0.710 nan 8.380 nan 0.000 0.429 59 W N 0.673 121.912 121.300 -0.102 0.000 2.436 59 W HA -0.004 4.656 4.660 0.001 0.000 0.284 59 W C 1.390 177.832 176.519 -0.128 0.000 1.225 59 W CA 0.165 57.452 57.345 -0.096 0.000 1.271 59 W CB -0.928 28.487 29.460 -0.075 0.000 1.114 59 W HN -0.185 nan 8.180 nan 0.000 0.559 60 V N 2.313 121.733 119.914 -0.823 0.000 2.346 60 V HA -0.197 3.923 4.120 0.001 0.000 0.244 60 V C 2.822 178.609 176.094 -0.511 0.000 1.037 60 V CA 1.942 63.748 62.300 -0.824 0.000 1.029 60 V CB -0.852 30.277 31.823 -1.156 0.000 0.663 60 V HN 0.054 nan 8.190 nan 0.000 0.454 61 R N 0.006 120.235 120.500 -0.451 0.000 2.120 61 R HA -0.211 4.130 4.340 0.001 0.000 0.234 61 R C 2.337 178.482 176.300 -0.257 0.000 1.123 61 R CA 1.619 57.504 56.100 -0.358 0.000 0.975 61 R CB -0.221 29.914 30.300 -0.275 0.000 0.866 61 R HN 0.471 nan 8.270 nan 0.000 0.446 62 Q N 0.382 120.080 119.800 -0.170 0.000 2.331 62 Q HA -0.035 4.305 4.340 0.001 0.000 0.203 62 Q C 1.605 177.559 176.000 -0.076 0.000 0.944 62 Q CA 0.899 56.649 55.803 -0.088 0.000 0.892 62 Q CB 0.116 28.840 28.738 -0.023 0.000 0.983 62 Q HN 0.168 nan 8.270 nan 0.000 0.482 63 L N -0.570 120.594 121.223 -0.099 0.000 2.127 63 L HA 0.136 4.476 4.340 0.001 0.000 0.203 63 L C 1.934 178.706 176.870 -0.162 0.000 1.080 63 L CA 1.471 56.274 54.840 -0.062 0.000 0.768 63 L CB -0.386 41.681 42.059 0.013 0.000 0.924 63 L HN 0.289 nan 8.230 nan 0.000 0.444 64 M N -1.195 118.176 119.600 -0.381 0.000 2.082 64 M HA -0.322 4.159 4.480 0.001 0.000 0.258 64 M C 2.312 178.447 176.300 -0.275 0.000 1.071 64 M CA 2.121 56.995 55.300 -0.710 0.000 1.103 64 M CB -0.603 31.280 32.600 -1.195 0.000 1.307 64 M HN 0.260 nan 8.290 nan 0.000 0.409 65 Q N 0.302 119.992 119.800 -0.184 0.000 2.197 65 Q HA -0.218 4.122 4.340 0.001 0.000 0.211 65 Q C 1.508 177.523 176.000 0.025 0.000 0.993 65 Q CA 1.740 57.519 55.803 -0.040 0.000 0.883 65 Q CB 0.034 28.739 28.738 -0.054 0.000 0.916 65 Q HN 0.447 nan 8.270 nan 0.000 0.418 66 R N -0.891 119.617 120.500 0.013 0.000 2.334 66 R HA 0.271 4.611 4.340 0.001 0.000 0.216 66 R C -0.241 176.107 176.300 0.081 0.000 0.905 66 R CA -0.138 55.988 56.100 0.043 0.000 1.064 66 R CB 0.565 30.881 30.300 0.027 0.000 1.046 66 R HN 0.154 nan 8.270 nan 0.000 0.508 67 L N 1.668 122.972 121.223 0.135 0.000 2.333 67 L HA 0.482 4.823 4.340 0.001 0.000 0.269 67 L C -2.239 174.813 176.870 0.303 0.000 1.010 67 L CA -2.616 52.350 54.840 0.211 0.000 0.818 67 L CB 2.186 44.406 42.059 0.267 0.000 1.306 67 L HN -0.172 nan 8.230 nan 0.000 0.430 68 P HA 0.079 nan 4.420 nan 0.000 0.271 68 P C -1.065 176.221 177.300 -0.023 0.000 1.216 68 P CA -0.314 62.856 63.100 0.116 0.000 0.771 68 P CB 0.951 32.690 31.700 0.064 0.000 0.864 69 A N 5.270 127.965 122.820 -0.208 0.000 2.310 69 A HA 0.515 4.835 4.320 0.001 0.000 0.300 69 A C -0.067 177.277 177.584 -0.400 0.000 1.269 69 A CA -0.337 51.259 52.037 -0.735 0.000 0.909 69 A CB -0.442 18.170 19.000 -0.645 0.000 1.144 69 A HN 0.395 nan 8.150 nan 0.000 0.540 70 I N 2.344 122.722 120.570 -0.320 0.000 2.512 70 I HA 0.342 4.512 4.170 0.001 0.000 0.287 70 I C 0.642 176.699 176.117 -0.101 0.000 1.069 70 I CA -0.532 60.692 61.300 -0.126 0.000 1.056 70 I CB 1.072 39.089 38.000 0.028 0.000 1.229 70 I HN 0.693 nan 8.210 nan 0.000 0.429 71 A N 5.028 127.753 122.820 -0.158 0.000 2.548 71 A HA -0.019 4.301 4.320 0.001 0.000 0.247 71 A C 0.449 177.904 177.584 -0.215 0.000 1.067 71 A CA 0.267 52.191 52.037 -0.188 0.000 0.757 71 A CB -0.680 18.223 19.000 -0.162 0.000 0.996 71 A HN 0.842 nan 8.150 nan 0.000 0.504 72 H N 2.000 120.718 119.070 -0.587 0.000 3.188 72 H HA -0.120 4.437 4.556 0.001 0.000 0.255 72 H C 0.670 175.883 175.328 -0.191 0.000 0.815 72 H CA 0.612 56.318 56.048 -0.570 0.000 1.436 72 H CB -0.133 29.273 29.762 -0.593 0.000 1.378 72 H HN 0.856 nan 8.280 nan 0.000 0.510 73 H N 0.000 119.071 119.070 0.001 0.000 2.539 73 H HA 0.000 4.556 4.556 0.001 0.000 0.296 73 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 73 H CB 0.000 29.766 29.762 0.007 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496