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_B 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 0.000 176.068 176.094 -0.043 0.000 0.000 5 V CA 0.000 62.315 62.300 0.026 0.000 0.000 5 V CB 0.000 31.896 31.823 0.122 0.000 0.000 6 S N -1.007 114.599 115.700 -0.157 0.000 2.496 6 S HA 0.139 4.608 4.470 -0.000 0.000 0.224 6 S C 0.673 175.051 174.600 -0.370 0.000 0.996 6 S CA 0.790 58.829 58.200 -0.269 0.000 0.927 6 S CB -0.344 62.649 63.200 -0.345 0.000 0.774 6 S HN 0.751 nan 8.310 nan 0.000 0.524 7 Y N 2.953 123.261 120.300 0.014 0.000 2.740 7 Y HA 0.173 4.723 4.550 -0.000 0.000 0.356 7 Y C 1.264 177.175 175.900 0.018 0.000 1.101 7 Y CA -0.660 57.449 58.100 0.015 0.000 1.477 7 Y CB -0.935 37.533 38.460 0.012 0.000 1.296 7 Y HN 0.108 nan 8.280 nan 0.000 0.507 8 T N -1.253 113.360 114.554 0.099 0.000 2.899 8 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 8 T C -1.988 172.758 174.700 0.076 0.000 1.004 8 T CA -1.833 60.315 62.100 0.081 0.000 1.043 8 T CB 1.375 70.274 68.868 0.052 0.000 1.013 8 T HN 0.024 nan 8.240 nan 0.000 0.518 9 P HA 0.380 nan 4.420 nan 0.000 0.276 9 P C -1.082 176.257 177.300 0.065 0.000 1.252 9 P CA -0.720 62.420 63.100 0.067 0.000 0.802 9 P CB 0.459 32.195 31.700 0.060 0.000 1.035 10 N N -0.870 117.872 118.700 0.071 0.000 2.321 10 N HA 0.290 5.029 4.740 -0.000 0.000 0.299 10 N C -0.837 174.726 175.510 0.088 0.000 1.048 10 N CA -0.544 52.550 53.050 0.074 0.000 0.836 10 N CB 1.401 39.928 38.487 0.067 0.000 1.269 10 N HN 0.242 nan 8.380 nan 0.000 0.486 11 S N 1.669 117.422 115.700 0.089 0.000 2.416 11 S HA 0.429 4.899 4.470 -0.000 0.000 0.287 11 S C -0.720 173.935 174.600 0.092 0.000 1.139 11 S CA -0.442 57.816 58.200 0.098 0.000 1.058 11 S CB -0.615 62.647 63.200 0.103 0.000 0.967 11 S HN 0.546 nan 8.310 nan 0.000 0.495 12 c N 3.731 122.390 118.600 0.098 0.000 2.779 12 c HA 0.582 5.152 4.570 -0.000 0.000 0.314 12 c C -0.035 174.049 174.090 -0.010 0.000 1.231 12 c CA -0.982 55.362 56.329 0.025 0.000 1.652 12 c CB 0.936 43.433 42.510 -0.021 0.000 2.198 12 c HN 0.824 nan 8.230 nan 0.000 0.483 13 c N 2.033 120.550 118.600 -0.139 0.000 2.325 13 c HA 0.459 5.028 4.570 -0.000 0.000 0.347 13 c C -0.720 173.069 174.090 -0.501 0.000 1.263 13 c CA -0.342 55.850 56.329 -0.229 0.000 1.806 13 c CB -1.602 40.782 42.510 -0.209 0.000 2.405 13 c HN 0.797 nan 8.230 nan 0.000 0.537 14 Y N 2.353 122.489 120.300 -0.274 0.000 2.478 14 Y HA 0.545 5.095 4.550 -0.000 0.000 0.329 14 Y C 0.869 176.558 175.900 -0.352 0.000 0.967 14 Y CA 0.640 58.578 58.100 -0.271 0.000 1.255 14 Y CB 0.681 39.058 38.460 -0.138 0.000 1.103 14 Y HN 1.119 nan 8.280 nan 0.000 0.497 15 G N 1.957 110.459 108.800 -0.497 0.000 2.705 15 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.686 15 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.686 15 G C -1.275 173.252 174.900 -0.621 0.000 1.285 15 G CA -1.146 43.692 45.100 -0.436 0.000 0.800 15 G HN 0.416 nan 8.290 nan 0.000 0.611 16 F N -0.079 119.884 119.950 0.020 0.000 2.588 16 F HA 0.554 5.080 4.527 -0.000 0.000 0.310 16 F C 0.480 176.312 175.800 0.053 0.000 1.082 16 F CA -0.863 57.149 58.000 0.020 0.000 0.929 16 F CB 2.307 41.300 39.000 -0.012 0.000 1.254 16 F HN 0.699 nan 8.300 nan 0.000 0.455 17 Q N 2.183 122.148 119.800 0.274 0.000 2.271 17 Q HA 0.074 4.414 4.340 -0.000 0.000 0.273 17 Q C 0.174 176.360 176.000 0.309 0.000 1.051 17 Q CA -0.007 55.938 55.803 0.236 0.000 0.901 17 Q CB 0.841 29.715 28.738 0.226 0.000 1.174 17 Q HN 0.563 nan 8.270 nan 0.000 0.385 18 Q N 2.402 122.300 119.800 0.164 0.000 2.319 18 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 18 Q C -0.503 175.346 176.000 -0.252 0.000 0.896 18 Q CA 0.382 56.224 55.803 0.065 0.000 0.942 18 Q CB 0.724 29.420 28.738 -0.071 0.000 1.083 18 Q HN 0.602 nan 8.270 nan 0.000 0.510 19 H N 0.266 119.323 119.070 -0.022 0.000 2.538 19 H HA 0.350 4.906 4.556 -0.001 0.000 0.353 19 H C -2.310 172.608 175.328 -0.683 0.000 1.109 19 H CA -2.307 53.512 56.048 -0.381 0.000 1.192 19 H CB 1.686 31.315 29.762 -0.221 0.000 1.555 19 H HN -0.156 nan 8.280 nan 0.000 0.518 20 P HA 0.007 nan 4.420 nan 0.000 0.264 20 P C -2.273 174.797 177.300 -0.383 0.000 1.183 20 P CA -0.760 61.663 63.100 -1.128 0.000 0.763 20 P CB -0.075 31.078 31.700 -0.912 0.000 0.807 21 P HA 0.287 nan 4.420 nan 0.000 0.276 21 P C -2.569 174.704 177.300 -0.045 0.000 1.261 21 P CA -1.917 61.153 63.100 -0.050 0.000 0.800 21 P CB -0.922 30.800 31.700 0.037 0.000 1.066 22 P HA -0.029 nan 4.420 nan 0.000 0.267 22 P C 1.248 178.556 177.300 0.012 0.000 1.209 22 P CA -0.045 63.047 63.100 -0.014 0.000 0.763 22 P CB 0.127 31.823 31.700 -0.007 0.000 0.816 23 V N 2.595 122.518 119.914 0.015 0.000 2.490 23 V HA -0.305 3.814 4.120 -0.000 0.000 0.250 23 V C 2.107 178.224 176.094 0.039 0.000 1.061 23 V CA 1.892 64.214 62.300 0.036 0.000 1.064 23 V CB -1.780 30.063 31.823 0.034 0.000 0.670 23 V HN 0.622 nan 8.190 nan 0.000 0.461 24 Q N 2.099 121.916 119.800 0.027 0.000 2.297 24 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 24 Q C 2.120 178.141 176.000 0.035 0.000 0.981 24 Q CA 2.529 58.349 55.803 0.028 0.000 0.876 24 Q CB -0.742 28.008 28.738 0.020 0.000 0.921 24 Q HN 0.884 nan 8.270 nan 0.000 0.446 25 I N -2.229 118.363 120.570 0.037 0.000 3.728 25 I HA 0.227 4.397 4.170 -0.000 0.000 0.307 25 I C 0.108 176.259 176.117 0.057 0.000 1.276 25 I CA -0.383 60.943 61.300 0.043 0.000 1.285 25 I CB 0.149 38.172 38.000 0.038 0.000 1.038 25 I HN -0.008 nan 8.210 nan 0.000 0.445 26 L N 1.913 123.175 121.223 0.066 0.000 2.350 26 L HA 0.321 4.660 4.340 -0.000 0.000 0.275 26 L C 1.084 178.008 176.870 0.090 0.000 1.099 26 L CA -0.102 54.788 54.840 0.084 0.000 0.808 26 L CB 1.532 43.648 42.059 0.095 0.000 1.149 26 L HN 0.113 nan 8.230 nan 0.000 0.442 27 K N 1.559 122.021 120.400 0.104 0.000 2.306 27 K HA 0.151 4.470 4.320 -0.000 0.000 0.200 27 K C 0.007 176.684 176.600 0.129 0.000 1.083 27 K CA 0.308 56.658 56.287 0.105 0.000 0.959 27 K CB 0.765 33.326 32.500 0.101 0.000 0.994 27 K HN 0.795 nan 8.250 nan 0.000 0.492 28 E N -1.001 119.296 120.200 0.163 0.000 2.429 28 E HA 0.150 4.499 4.350 -0.000 0.000 0.277 28 E C -1.592 175.163 176.600 0.258 0.000 1.130 28 E CA -1.172 55.344 56.400 0.194 0.000 0.875 28 E CB 0.613 30.395 29.700 0.136 0.000 1.443 28 E HN 0.160 nan 8.360 nan 0.000 0.444 29 W N 0.371 121.705 121.300 0.058 0.000 3.083 29 W HA 0.711 5.371 4.660 0.000 0.000 0.333 29 W C -2.119 174.436 176.519 0.061 0.000 1.217 29 W CA -1.095 56.218 57.345 -0.053 0.000 1.170 29 W CB 0.573 29.991 29.460 -0.069 0.000 1.437 29 W HN 0.722 nan 8.180 nan 0.000 0.557 30 Y N -1.205 119.108 120.300 0.023 0.000 2.597 30 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 30 Y C -2.898 173.091 175.900 0.148 0.000 1.097 30 Y CA -3.029 54.948 58.100 -0.206 0.000 1.037 30 Y CB 1.146 39.515 38.460 -0.152 0.000 1.305 30 Y HN 0.124 nan 8.280 nan 0.000 0.463 31 P HA 0.211 nan 4.420 nan 0.000 0.278 31 P C -0.377 177.056 177.300 0.222 0.000 1.258 31 P CA -0.235 63.027 63.100 0.271 0.000 0.811 31 P CB 1.605 33.459 31.700 0.257 0.000 1.063 32 T N -2.172 112.473 114.554 0.153 0.000 2.849 32 T HA 0.218 4.567 4.350 -0.000 0.000 0.284 32 T C 0.662 175.422 174.700 0.100 0.000 1.004 32 T CA -0.554 61.624 62.100 0.129 0.000 1.021 32 T CB 0.065 68.986 68.868 0.088 0.000 1.013 32 T HN 0.417 nan 8.240 nan 0.000 0.527 33 S N 1.278 117.028 115.700 0.083 0.000 2.563 33 S HA 0.135 4.605 4.470 -0.000 0.000 0.284 33 S C -1.501 173.125 174.600 0.043 0.000 1.331 33 S CA -1.137 57.098 58.200 0.059 0.000 1.047 33 S CB -0.108 63.123 63.200 0.052 0.000 0.859 33 S HN 0.608 nan 8.310 nan 0.000 0.514 34 P HA 0.100 nan 4.420 nan 0.000 0.230 34 P C 0.813 178.124 177.300 0.018 0.000 1.158 34 P CA 0.857 63.971 63.100 0.023 0.000 0.769 34 P CB -0.058 31.652 31.700 0.017 0.000 0.807 35 A N -1.398 121.434 122.820 0.021 0.000 2.067 35 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 35 A C 1.106 178.703 177.584 0.022 0.000 1.156 35 A CA 0.262 52.312 52.037 0.021 0.000 0.683 35 A CB -1.227 17.789 19.000 0.025 0.000 0.808 35 A HN 0.191 nan 8.150 nan 0.000 0.455 36 c N 0.848 119.458 118.600 0.018 0.000 2.657 36 c HA 0.217 4.787 4.570 -0.000 0.000 0.420 36 c C -0.259 173.820 174.090 -0.018 0.000 1.323 36 c CA -0.481 55.846 56.329 -0.003 0.000 1.894 36 c CB 0.258 42.759 42.510 -0.016 0.000 2.681 36 c HN 0.484 nan 8.230 nan 0.000 0.613 37 P HA -0.121 nan 4.420 nan 0.000 0.215 37 P C 0.047 177.323 177.300 -0.039 0.000 1.153 37 P CA 1.440 64.519 63.100 -0.036 0.000 0.853 37 P CB 0.208 31.880 31.700 -0.047 0.000 0.788 38 K N -0.649 119.714 120.400 -0.063 0.000 2.378 38 K HA 0.443 4.762 4.320 -0.000 0.000 0.252 38 K C -2.818 173.794 176.600 0.020 0.000 0.931 38 K CA -2.494 53.786 56.287 -0.011 0.000 0.794 38 K CB 1.455 33.961 32.500 0.008 0.000 1.181 38 K HN -0.266 nan 8.250 nan 0.000 0.425 39 P HA 0.196 nan 4.420 nan 0.000 0.269 39 P C -0.695 176.638 177.300 0.055 0.000 1.209 39 P CA -0.297 62.813 63.100 0.016 0.000 0.776 39 P CB 1.098 32.783 31.700 -0.025 0.000 0.876 40 G N 0.086 108.928 108.800 0.069 0.000 2.690 40 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 40 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 40 G C -1.211 173.725 174.900 0.059 0.000 1.399 40 G CA -0.687 44.491 45.100 0.130 0.000 0.890 40 G HN 0.505 nan 8.290 nan 0.000 0.485 41 V N -1.582 118.344 119.914 0.020 0.000 3.001 41 V HA 0.792 4.911 4.120 -0.000 0.000 0.314 41 V C -0.819 175.255 176.094 -0.034 0.000 1.099 41 V CA -1.323 60.994 62.300 0.028 0.000 0.989 41 V CB 2.032 33.849 31.823 -0.010 0.000 1.040 41 V HN 0.596 nan 8.190 nan 0.000 0.434 42 I N 3.551 124.018 120.570 -0.172 0.000 2.362 42 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 42 I C -0.233 175.731 176.117 -0.255 0.000 0.994 42 I CA -0.749 60.360 61.300 -0.318 0.000 1.158 42 I CB 1.310 38.861 38.000 -0.748 0.000 1.315 42 I HN 0.595 nan 8.210 nan 0.000 0.451 43 L N 6.489 127.661 121.223 -0.084 0.000 2.265 43 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 43 L C -0.293 176.580 176.870 0.006 0.000 1.058 43 L CA -0.655 54.193 54.840 0.013 0.000 0.809 43 L CB 1.200 43.301 42.059 0.070 0.000 1.179 43 L HN 0.337 nan 8.230 nan 0.000 0.429 44 L N 4.054 125.302 121.223 0.041 0.000 2.282 44 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 44 L C 0.581 177.513 176.870 0.103 0.000 1.033 44 L CA 0.145 55.035 54.840 0.084 0.000 0.807 44 L CB 1.708 43.872 42.059 0.175 0.000 1.209 44 L HN 0.704 nan 8.230 nan 0.000 0.423 45 T N 0.635 115.244 114.554 0.092 0.000 2.874 45 T HA 0.316 4.665 4.350 -0.000 0.000 0.281 45 T C 1.058 175.808 174.700 0.083 0.000 0.994 45 T CA -0.502 61.648 62.100 0.082 0.000 1.015 45 T CB 0.863 69.772 68.868 0.067 0.000 1.028 45 T HN 0.666 nan 8.240 nan 0.000 0.523 46 K N 0.070 120.511 120.400 0.070 0.000 2.211 46 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 46 K C 2.309 178.943 176.600 0.057 0.000 1.047 46 K CA 1.245 57.569 56.287 0.062 0.000 0.935 46 K CB -0.093 32.437 32.500 0.050 0.000 0.728 46 K HN 0.504 nan 8.250 nan 0.000 0.452 47 R N -0.726 119.807 120.500 0.055 0.000 2.310 47 R HA 0.048 4.388 4.340 -0.000 0.000 0.202 47 R C 0.772 177.107 176.300 0.059 0.000 0.933 47 R CA 0.556 56.685 56.100 0.050 0.000 1.054 47 R CB 0.607 30.933 30.300 0.042 0.000 0.985 47 R HN 0.372 nan 8.270 nan 0.000 0.489 48 G N 1.557 110.403 108.800 0.076 0.000 2.144 48 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 48 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 48 G C -0.060 174.898 174.900 0.096 0.000 0.988 48 G CA -0.322 44.835 45.100 0.096 0.000 0.659 48 G HN 0.307 nan 8.290 nan 0.000 0.522 49 R N 0.705 121.252 120.500 0.079 0.000 2.389 49 R HA 0.407 4.746 4.340 -0.000 0.000 0.295 49 R C -0.135 176.207 176.300 0.070 0.000 1.075 49 R CA -0.138 56.004 56.100 0.070 0.000 1.005 49 R CB 0.275 30.610 30.300 0.058 0.000 0.987 49 R HN 0.399 nan 8.270 nan 0.000 0.452 50 Q N 4.559 124.395 119.800 0.060 0.000 2.331 50 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 50 Q C -0.668 175.349 176.000 0.028 0.000 0.957 50 Q CA -0.192 55.630 55.803 0.032 0.000 0.923 50 Q CB 1.670 30.427 28.738 0.033 0.000 1.212 50 Q HN 0.540 nan 8.270 nan 0.000 0.443 51 I N 2.297 122.881 120.570 0.023 0.000 2.355 51 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 51 I C -0.359 175.792 176.117 0.056 0.000 0.999 51 I CA -0.779 60.554 61.300 0.057 0.000 1.163 51 I CB 1.315 39.367 38.000 0.087 0.000 1.316 51 I HN 0.603 nan 8.210 nan 0.000 0.454 52 c N 5.978 124.626 118.600 0.080 0.000 2.632 52 c HA 0.621 5.191 4.570 -0.000 0.000 0.415 52 c C 0.844 175.085 174.090 0.251 0.000 1.332 52 c CA -0.061 56.351 56.329 0.139 0.000 1.874 52 c CB -0.741 41.825 42.510 0.093 0.000 2.596 52 c HN 0.833 nan 8.230 nan 0.000 0.590 53 A N 2.842 125.784 122.820 0.203 0.000 2.515 53 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 53 A C -1.119 176.259 177.584 -0.344 0.000 1.094 53 A CA -0.374 51.659 52.037 -0.007 0.000 0.718 53 A CB 1.098 19.988 19.000 -0.184 0.000 1.307 53 A HN 0.727 nan 8.150 nan 0.000 0.408 54 D N 1.825 121.752 120.400 -0.789 0.000 2.412 54 D HA 0.385 5.025 4.640 -0.000 0.000 0.224 54 D C -1.607 174.259 176.300 -0.724 0.000 1.093 54 D CA -1.937 51.380 54.000 -1.139 0.000 0.850 54 D CB 1.432 41.460 40.800 -1.287 0.000 1.046 54 D HN 0.162 nan 8.370 nan 0.000 0.507 55 P HA -0.112 nan 4.420 nan 0.000 0.230 55 P C 1.051 178.129 177.300 -0.370 0.000 1.158 55 P CA 0.481 63.321 63.100 -0.432 0.000 0.769 55 P CB 0.120 31.633 31.700 -0.311 0.000 0.807 56 S N -1.533 113.951 115.700 -0.359 0.000 2.474 56 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 56 S C 1.044 175.472 174.600 -0.288 0.000 0.997 56 S CA 0.407 58.442 58.200 -0.274 0.000 0.949 56 S CB -0.675 62.389 63.200 -0.226 0.000 0.766 56 S HN -0.020 nan 8.310 nan 0.000 0.517 57 K N 2.563 122.719 120.400 -0.407 0.000 2.205 57 K HA 0.258 4.578 4.320 -0.000 0.000 0.279 57 K C 0.811 177.172 176.600 -0.398 0.000 1.027 57 K CA -0.417 55.623 56.287 -0.411 0.000 0.932 57 K CB 0.704 32.809 32.500 -0.659 0.000 1.032 57 K HN 0.158 nan 8.250 nan 0.000 0.466 58 N N 3.112 121.684 118.700 -0.213 0.000 2.120 58 N HA -0.141 4.598 4.740 -0.000 0.000 0.188 58 N C 1.502 176.953 175.510 -0.098 0.000 1.024 58 N CA 1.363 54.334 53.050 -0.133 0.000 0.852 58 N CB 0.083 38.547 38.487 -0.039 0.000 1.003 58 N HN 0.742 nan 8.380 nan 0.000 0.424 59 W N 1.229 122.473 121.300 -0.093 0.000 2.363 59 W HA -0.078 4.581 4.660 -0.001 0.000 0.296 59 W C 1.483 177.932 176.519 -0.117 0.000 1.212 59 W CA 0.322 57.616 57.345 -0.085 0.000 1.260 59 W CB -0.967 28.456 29.460 -0.060 0.000 1.131 59 W HN -0.182 nan 8.180 nan 0.000 0.530 60 V N 2.440 121.852 119.914 -0.837 0.000 2.307 60 V HA -0.266 3.853 4.120 -0.000 0.000 0.245 60 V C 2.899 178.693 176.094 -0.500 0.000 1.045 60 V CA 2.277 64.058 62.300 -0.866 0.000 1.024 60 V CB -0.942 30.216 31.823 -1.109 0.000 0.651 60 V HN 0.110 nan 8.190 nan 0.000 0.449 61 R N -0.409 119.839 120.500 -0.419 0.000 2.096 61 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 61 R C 2.433 178.587 176.300 -0.243 0.000 1.127 61 R CA 1.584 57.482 56.100 -0.336 0.000 0.968 61 R CB -0.335 29.813 30.300 -0.254 0.000 0.861 61 R HN 0.577 nan 8.270 nan 0.000 0.440 62 Q N 0.868 120.577 119.800 -0.151 0.000 2.084 62 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 62 Q C 2.148 178.112 176.000 -0.060 0.000 0.978 62 Q CA 1.206 56.968 55.803 -0.068 0.000 0.844 62 Q CB 0.060 28.800 28.738 0.004 0.000 0.898 62 Q HN 0.354 nan 8.270 nan 0.000 0.426 63 L N -0.171 121.018 121.223 -0.057 0.000 2.027 63 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 63 L C 2.593 179.375 176.870 -0.146 0.000 1.074 63 L CA 0.955 55.773 54.840 -0.036 0.000 0.745 63 L CB -0.343 41.741 42.059 0.042 0.000 0.898 63 L HN 0.346 nan 8.230 nan 0.000 0.433 64 M N -0.219 119.161 119.600 -0.368 0.000 2.110 64 M HA -0.327 4.152 4.480 -0.000 0.000 0.257 64 M C 2.387 178.512 176.300 -0.292 0.000 1.071 64 M CA 2.426 57.292 55.300 -0.724 0.000 1.096 64 M CB -0.564 31.374 32.600 -1.104 0.000 1.300 64 M HN 0.317 nan 8.290 nan 0.000 0.411 65 Q N -0.559 119.141 119.800 -0.167 0.000 2.291 65 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 65 Q C 1.514 177.536 176.000 0.037 0.000 0.976 65 Q CA 1.022 56.816 55.803 -0.016 0.000 0.875 65 Q CB -0.214 28.505 28.738 -0.032 0.000 0.927 65 Q HN 0.330 nan 8.270 nan 0.000 0.450 66 R N 0.132 120.644 120.500 0.020 0.000 2.300 66 R HA 0.344 4.684 4.340 -0.000 0.000 0.199 66 R C 0.144 176.499 176.300 0.091 0.000 0.920 66 R CA 0.219 56.349 56.100 0.050 0.000 1.046 66 R CB 0.093 30.413 30.300 0.034 0.000 0.984 66 R HN 0.289 nan 8.270 nan 0.000 0.493 67 L N 2.137 123.447 121.223 0.145 0.000 2.334 67 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 67 L C -2.144 174.918 176.870 0.320 0.000 1.013 67 L CA -2.342 52.635 54.840 0.228 0.000 0.816 67 L CB 2.150 44.383 42.059 0.290 0.000 1.278 67 L HN -0.176 nan 8.230 nan 0.000 0.431 68 P HA 0.076 nan 4.420 nan 0.000 0.268 68 P C -1.092 176.215 177.300 0.012 0.000 1.205 68 P CA -0.323 62.857 63.100 0.132 0.000 0.771 68 P CB 0.924 32.667 31.700 0.071 0.000 0.858 69 A N 4.795 127.508 122.820 -0.179 0.000 2.294 69 A HA 0.541 4.861 4.320 -0.000 0.000 0.316 69 A C 0.045 177.393 177.584 -0.393 0.000 1.359 69 A CA -0.607 50.991 52.037 -0.732 0.000 0.956 69 A CB -0.422 18.188 19.000 -0.650 0.000 1.155 69 A HN 0.487 nan 8.150 nan 0.000 0.544 70 I N 2.598 122.983 120.570 -0.308 0.000 2.447 70 I HA 0.386 4.555 4.170 -0.000 0.000 0.287 70 I C 0.714 176.778 176.117 -0.088 0.000 1.023 70 I CA -0.618 60.610 61.300 -0.120 0.000 1.083 70 I CB 1.878 39.865 38.000 -0.022 0.000 1.245 70 I HN 0.700 nan 8.210 nan 0.000 0.434 71 A N 4.621 127.375 122.820 -0.110 0.000 2.567 71 A HA -0.008 4.311 4.320 -0.000 0.000 0.240 71 A C -0.223 177.274 177.584 -0.146 0.000 1.053 71 A CA 0.359 52.324 52.037 -0.119 0.000 0.755 71 A CB -0.398 18.546 19.000 -0.093 0.000 0.978 71 A HN 0.715 nan 8.150 nan 0.000 0.507 72 H N 2.248 121.027 119.070 -0.485 0.000 2.934 72 H HA 0.475 5.031 4.556 -0.000 0.000 0.273 72 H C 0.170 175.396 175.328 -0.169 0.000 1.121 72 H CA 1.521 57.259 56.048 -0.516 0.000 1.451 72 H CB -0.378 28.795 29.762 -0.981 0.000 1.469 72 H HN 0.836 nan 8.280 nan 0.000 0.476 73 H N 0.000 118.881 119.070 -0.315 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 73 H CA 0.000 55.928 56.048 -0.200 0.000 1.023 73 H CB 0.000 29.686 29.762 -0.127 0.000 1.292 73 H HN 0.000 nan 8.280 nan 0.000 0.496