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 2z3r_1_B DATA FIRST_RESID 0 DATA SEQUENCE SITcPPPMSV EHADIWVKSY SLYSRERYIc NSGFKRKAGT SSLTEcVLNK DATA SEQUENCE ATNVAHWTTP SLKcIRDPAL VHQR 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 S HA 0.000 nan 4.470 nan 0.000 0.000 0 S C 0.000 174.559 174.600 -0.068 0.000 0.000 0 S CA 0.000 58.169 58.200 -0.052 0.000 0.000 0 S CB 0.000 63.178 63.200 -0.037 0.000 0.000 1 I N 3.895 124.409 120.570 -0.093 0.000 2.710 1 I HA 0.406 4.576 4.170 -0.000 0.000 0.286 1 I C 0.827 176.865 176.117 -0.132 0.000 1.181 1 I CA 0.822 62.055 61.300 -0.112 0.000 1.430 1 I CB 0.515 38.430 38.000 -0.141 0.000 1.367 1 I HN 0.434 nan 8.210 nan 0.000 0.577 2 T N 2.118 116.607 114.554 -0.109 0.000 2.883 2 T HA 0.533 4.882 4.350 -0.000 0.000 0.296 2 T C -0.557 174.084 174.700 -0.098 0.000 1.117 2 T CA -0.819 61.226 62.100 -0.092 0.000 1.006 2 T CB 1.394 70.250 68.868 -0.020 0.000 1.191 2 T HN 0.553 nan 8.240 nan 0.000 0.508 3 c N 2.377 120.923 118.600 -0.089 0.000 2.362 3 c HA 0.766 5.336 4.570 -0.000 0.000 0.363 3 c C -1.864 172.338 174.090 0.187 0.000 1.220 3 c CA -0.879 55.374 56.329 -0.127 0.000 2.379 3 c CB 0.633 42.730 42.510 -0.689 0.000 2.351 3 c HN 0.796 nan 8.230 nan 0.000 0.582 4 P HA 0.372 nan 4.420 nan 0.000 0.282 4 P C -2.775 174.816 177.300 0.484 0.000 1.287 4 P CA -1.431 61.807 63.100 0.230 0.000 0.792 4 P CB -0.531 31.275 31.700 0.178 0.000 1.163 5 P HA 0.089 nan 4.420 nan 0.000 0.265 5 P C -2.172 175.278 177.300 0.250 0.000 1.187 5 P CA -0.225 63.055 63.100 0.301 0.000 0.766 5 P CB -1.193 30.581 31.700 0.122 0.000 0.820 6 P HA 0.139 nan 4.420 nan 0.000 0.274 6 P C -0.206 177.133 177.300 0.064 0.000 1.237 6 P CA -0.263 62.767 63.100 -0.116 0.000 0.793 6 P CB 0.184 31.479 31.700 -0.675 0.000 0.977 7 M N -0.561 119.128 119.600 0.147 0.000 2.226 7 M HA 0.253 4.733 4.480 -0.000 0.000 0.324 7 M C 0.213 176.588 176.300 0.125 0.000 1.112 7 M CA -0.032 55.338 55.300 0.117 0.000 1.176 7 M CB -0.754 31.908 32.600 0.103 0.000 1.430 7 M HN 0.205 nan 8.290 nan 0.000 0.462 8 S N 0.797 116.528 115.700 0.053 0.000 2.564 8 S HA 0.433 4.902 4.470 -0.000 0.000 0.278 8 S C -0.612 173.910 174.600 -0.131 0.000 1.333 8 S CA -0.638 57.569 58.200 0.013 0.000 1.048 8 S CB 0.227 63.416 63.200 -0.019 0.000 0.900 8 S HN 0.530 nan 8.310 nan 0.000 0.505 9 V N 5.306 125.078 119.914 -0.237 0.000 2.459 9 V HA 0.342 4.462 4.120 -0.000 0.000 0.295 9 V C 0.338 176.266 176.094 -0.277 0.000 1.029 9 V CA -0.842 61.237 62.300 -0.367 0.000 0.874 9 V CB 1.671 33.084 31.823 -0.683 0.000 0.985 9 V HN 0.912 nan 8.190 nan 0.000 0.438 10 E N 3.119 123.128 120.200 -0.318 0.000 2.558 10 E HA 0.019 4.369 4.350 -0.000 0.000 0.255 10 E C 0.255 176.504 176.600 -0.585 0.000 0.968 10 E CA 0.642 56.731 56.400 -0.518 0.000 0.939 10 E CB -0.033 29.285 29.700 -0.638 0.000 0.921 10 E HN 0.887 nan 8.360 nan 0.000 0.477 11 H N -1.205 117.665 119.070 -0.334 0.000 2.992 11 H HA -0.218 4.338 4.556 -0.000 0.000 0.266 11 H C -0.496 174.627 175.328 -0.341 0.000 1.200 11 H CA 0.287 55.986 56.048 -0.582 0.000 1.135 11 H CB -1.314 27.652 29.762 -1.327 0.000 1.282 11 H HN 0.459 nan 8.280 nan 0.000 0.351 12 A N -0.299 122.458 122.820 -0.104 0.000 2.566 12 A HA 0.687 5.007 4.320 -0.000 0.000 0.292 12 A C -1.069 176.556 177.584 0.069 0.000 1.112 12 A CA -0.450 51.592 52.037 0.008 0.000 0.707 12 A CB 2.395 21.411 19.000 0.027 0.000 1.302 12 A HN 0.169 nan 8.150 nan 0.000 0.409 13 D N -0.425 120.047 120.400 0.120 0.000 2.559 13 D HA 0.682 5.321 4.640 -0.000 0.000 0.250 13 D C -1.604 174.741 176.300 0.075 0.000 1.135 13 D CA -0.103 53.962 54.000 0.107 0.000 0.955 13 D CB 2.236 43.075 40.800 0.065 0.000 1.442 13 D HN 0.569 nan 8.370 nan 0.000 0.471 14 I N 0.612 121.166 120.570 -0.026 0.000 2.752 14 I HA 0.419 4.589 4.170 -0.000 0.000 0.295 14 I C -1.827 174.253 176.117 -0.062 0.000 1.219 14 I CA -0.738 60.437 61.300 -0.209 0.000 1.030 14 I CB 2.227 39.786 38.000 -0.733 0.000 1.259 14 I HN 0.381 nan 8.210 nan 0.000 0.423 15 W N 8.645 129.800 121.300 -0.242 0.000 2.538 15 W HA 0.602 5.262 4.660 -0.001 0.000 0.322 15 W C -2.132 174.232 176.519 -0.258 0.000 1.028 15 W CA -0.690 56.542 57.345 -0.188 0.000 1.228 15 W CB 1.688 31.082 29.460 -0.111 0.000 1.356 15 W HN 0.199 nan 8.180 nan 0.000 0.452 16 V N 8.104 127.399 119.914 -1.030 0.000 2.364 16 V HA 0.080 4.200 4.120 -0.000 0.000 0.272 16 V C 0.978 176.441 176.094 -1.051 0.000 1.036 16 V CA 0.037 61.734 62.300 -1.005 0.000 0.880 16 V CB 1.542 32.633 31.823 -1.220 0.000 0.991 16 V HN 0.621 nan 8.190 nan 0.000 0.460 17 K N 2.341 122.389 120.400 -0.587 0.000 2.167 17 K HA 0.080 4.399 4.320 -0.000 0.000 0.203 17 K C 0.710 177.183 176.600 -0.211 0.000 1.052 17 K CA 0.707 56.817 56.287 -0.295 0.000 0.956 17 K CB 0.251 32.708 32.500 -0.072 0.000 0.735 17 K HN 0.552 nan 8.250 nan 0.000 0.451 18 S N -1.022 114.536 115.700 -0.236 0.000 2.566 18 S HA 0.283 4.753 4.470 -0.000 0.000 0.273 18 S C -0.931 173.608 174.600 -0.101 0.000 1.157 18 S CA -0.778 57.366 58.200 -0.092 0.000 0.938 18 S CB 0.587 63.774 63.200 -0.022 0.000 1.087 18 S HN 0.173 nan 8.310 nan 0.000 0.474 19 Y N 2.139 122.472 120.300 0.054 0.000 2.468 19 Y HA 0.374 4.924 4.550 -0.000 0.000 0.268 19 Y C 1.515 177.362 175.900 -0.089 0.000 1.177 19 Y CA -0.066 58.087 58.100 0.088 0.000 1.265 19 Y CB 0.599 39.096 38.460 0.062 0.000 1.103 19 Y HN 0.532 nan 8.280 nan 0.000 0.522 20 S N 0.642 116.344 115.700 0.004 0.000 2.585 20 S HA 0.150 4.619 4.470 -0.000 0.000 0.273 20 S C -0.179 174.289 174.600 -0.220 0.000 1.339 20 S CA -0.671 57.478 58.200 -0.085 0.000 1.028 20 S CB 0.190 63.363 63.200 -0.045 0.000 0.906 20 S HN 0.241 nan 8.310 nan 0.000 0.528 21 L N 5.389 126.424 121.223 -0.312 0.000 2.578 21 L HA 0.073 4.413 4.340 -0.000 0.000 0.279 21 L C -0.249 176.307 176.870 -0.523 0.000 1.227 21 L CA 1.104 55.601 54.840 -0.572 0.000 0.900 21 L CB -0.754 40.852 42.059 -0.756 0.000 1.144 21 L HN 0.861 nan 8.230 nan 0.000 0.496 22 Y N 0.985 121.178 120.300 -0.179 0.000 4.907 22 Y HA -0.250 4.299 4.550 -0.000 0.000 0.246 22 Y C 1.117 176.962 175.900 -0.092 0.000 0.968 22 Y CA 0.721 58.745 58.100 -0.126 0.000 1.961 22 Y CB -2.426 35.985 38.460 -0.081 0.000 1.487 22 Y HN 0.693 nan 8.280 nan 0.000 0.575 23 S N 1.235 116.915 115.700 -0.034 0.000 2.558 23 S HA 0.441 4.911 4.470 -0.000 0.000 0.288 23 S C 0.481 175.144 174.600 0.106 0.000 1.318 23 S CA -0.371 57.843 58.200 0.023 0.000 1.056 23 S CB 0.505 63.708 63.200 0.004 0.000 0.853 23 S HN 0.326 nan 8.310 nan 0.000 0.505 24 R N 2.689 123.254 120.500 0.109 0.000 2.393 24 R HA 0.572 4.911 4.340 -0.000 0.000 0.310 24 R C -0.440 175.911 176.300 0.085 0.000 0.968 24 R CA -0.746 55.425 56.100 0.119 0.000 0.867 24 R CB 1.228 31.571 30.300 0.072 0.000 1.124 24 R HN 0.634 nan 8.270 nan 0.000 0.450 25 E N 1.904 122.144 120.200 0.066 0.000 2.445 25 E HA 0.501 4.851 4.350 -0.000 0.000 0.273 25 E C -0.826 175.711 176.600 -0.106 0.000 0.961 25 E CA -0.955 55.388 56.400 -0.094 0.000 0.807 25 E CB 2.320 31.817 29.700 -0.339 0.000 1.362 25 E HN 0.369 nan 8.360 nan 0.000 0.453 26 R N 0.582 120.979 120.500 -0.172 0.000 2.564 26 R HA 0.352 4.692 4.340 -0.000 0.000 0.284 26 R C -1.004 175.198 176.300 -0.164 0.000 1.031 26 R CA -0.653 55.394 56.100 -0.089 0.000 0.904 26 R CB 1.399 31.694 30.300 -0.008 0.000 1.199 26 R HN 0.404 nan 8.270 nan 0.000 0.443 27 Y N 2.513 122.777 120.300 -0.060 0.000 2.397 27 Y HA 0.278 4.827 4.550 -0.001 0.000 0.335 27 Y C 0.720 176.610 175.900 -0.017 0.000 1.213 27 Y CA 0.259 58.328 58.100 -0.051 0.000 1.391 27 Y CB 0.725 39.152 38.460 -0.055 0.000 1.293 27 Y HN 0.316 nan 8.280 nan 0.000 0.557 28 I N 2.313 122.972 120.570 0.150 0.000 2.499 28 I HA 0.244 4.413 4.170 -0.000 0.000 0.288 28 I C -0.857 175.321 176.117 0.101 0.000 1.048 28 I CA -0.662 60.699 61.300 0.101 0.000 1.062 28 I CB 1.406 39.445 38.000 0.065 0.000 1.238 28 I HN 0.567 nan 8.210 nan 0.000 0.426 29 c N 4.811 123.470 118.600 0.098 0.000 2.662 29 c HA 0.071 4.641 4.570 -0.000 0.000 0.420 29 c C 1.064 175.226 174.090 0.120 0.000 1.314 29 c CA -0.351 56.039 56.329 0.102 0.000 1.963 29 c CB -1.084 41.511 42.510 0.142 0.000 2.686 29 c HN 0.746 nan 8.230 nan 0.000 0.609 30 N N 0.997 119.766 118.700 0.115 0.000 2.297 30 N HA 0.042 4.782 4.740 -0.000 0.000 0.232 30 N C 0.172 175.825 175.510 0.238 0.000 1.311 30 N CA -0.090 53.053 53.050 0.155 0.000 0.897 30 N CB 0.330 38.897 38.487 0.135 0.000 1.137 30 N HN 0.749 nan 8.380 nan 0.000 0.449 31 S N -0.308 115.498 115.700 0.177 0.000 2.558 31 S HA 0.184 4.654 4.470 -0.000 0.000 0.288 31 S C 1.240 175.939 174.600 0.164 0.000 1.318 31 S CA 0.646 58.928 58.200 0.136 0.000 1.056 31 S CB -0.219 63.032 63.200 0.085 0.000 0.853 31 S HN 0.802 nan 8.310 nan 0.000 0.505 32 G N 2.951 111.776 108.800 0.042 0.000 2.179 32 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 32 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 32 G C -0.041 174.659 174.900 -0.332 0.000 0.977 32 G CA 0.394 45.409 45.100 -0.141 0.000 0.641 32 G HN 0.633 nan 8.290 nan 0.000 0.533 33 F N 0.008 119.948 119.950 -0.018 0.000 2.579 33 F HA 0.792 5.318 4.527 -0.001 0.000 0.324 33 F C 0.348 176.150 175.800 0.004 0.000 1.058 33 F CA -0.932 57.054 58.000 -0.023 0.000 0.944 33 F CB 1.879 40.867 39.000 -0.019 0.000 1.245 33 F HN -0.234 nan 8.300 nan 0.000 0.477 34 K N 0.935 121.454 120.400 0.199 0.000 2.426 34 K HA 0.349 4.668 4.320 -0.000 0.000 0.251 34 K C -0.906 175.768 176.600 0.123 0.000 0.941 34 K CA -1.031 55.330 56.287 0.124 0.000 0.808 34 K CB 2.626 35.168 32.500 0.069 0.000 1.265 34 K HN 0.629 nan 8.250 nan 0.000 0.432 35 R N 2.150 122.706 120.500 0.093 0.000 2.484 35 R HA -0.006 4.334 4.340 -0.000 0.000 0.293 35 R C -0.033 176.306 176.300 0.065 0.000 1.023 35 R CA 0.191 56.337 56.100 0.077 0.000 1.037 35 R CB 0.483 30.821 30.300 0.064 0.000 0.951 35 R HN 0.431 nan 8.270 nan 0.000 0.418 36 K N 3.455 123.893 120.400 0.062 0.000 2.447 36 K HA 0.033 4.353 4.320 -0.000 0.000 0.281 36 K C -0.488 176.136 176.600 0.040 0.000 1.031 36 K CA 0.043 56.360 56.287 0.051 0.000 1.019 36 K CB 0.563 33.093 32.500 0.049 0.000 0.918 36 K HN 0.724 nan 8.250 nan 0.000 0.476 37 A N 3.307 126.148 122.820 0.035 0.000 2.584 37 A HA 0.253 4.573 4.320 -0.000 0.000 0.239 37 A C 1.240 178.840 177.584 0.027 0.000 1.043 37 A CA 0.920 52.975 52.037 0.029 0.000 0.756 37 A CB -0.519 18.496 19.000 0.025 0.000 0.963 37 A HN 1.131 nan 8.150 nan 0.000 0.511 38 G N 1.493 110.308 108.800 0.025 0.000 2.179 38 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.260 38 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.260 38 G C 0.547 175.462 174.900 0.024 0.000 0.977 38 G CA 1.232 46.345 45.100 0.023 0.000 0.641 38 G HN 2.302 nan 8.290 nan 0.000 0.533 39 T N -1.752 112.819 114.554 0.027 0.000 2.902 39 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 39 T C -0.010 174.709 174.700 0.032 0.000 1.009 39 T CA 0.435 62.551 62.100 0.027 0.000 1.051 39 T CB 2.154 71.037 68.868 0.024 0.000 0.999 39 T HN 1.174 nan 8.240 nan 0.000 0.474 40 S N 0.850 116.570 115.700 0.035 0.000 2.475 40 S HA 0.438 4.907 4.470 -0.000 0.000 0.298 40 S C 1.038 175.674 174.600 0.059 0.000 1.119 40 S CA -0.379 57.848 58.200 0.045 0.000 1.085 40 S CB 1.035 64.262 63.200 0.045 0.000 1.028 40 S HN 0.927 nan 8.310 nan 0.000 0.489 41 S N 4.092 119.838 115.700 0.076 0.000 2.575 41 S HA 0.184 4.653 4.470 -0.000 0.000 0.215 41 S C 0.308 175.001 174.600 0.156 0.000 0.966 41 S CA -0.390 57.882 58.200 0.120 0.000 0.911 41 S CB -0.481 62.788 63.200 0.114 0.000 0.780 41 S HN 0.631 nan 8.310 nan 0.000 0.514 42 L N 2.469 123.761 121.223 0.115 0.000 2.380 42 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 42 L C -0.021 176.943 176.870 0.157 0.000 1.138 42 L CA 0.722 55.628 54.840 0.110 0.000 0.832 42 L CB 1.357 43.465 42.059 0.082 0.000 1.124 42 L HN 0.179 nan 8.230 nan 0.000 0.454 43 T N 3.869 118.523 114.554 0.166 0.000 2.896 43 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 43 T C -1.179 173.702 174.700 0.302 0.000 1.108 43 T CA -0.530 61.721 62.100 0.252 0.000 1.004 43 T CB 1.000 70.063 68.868 0.324 0.000 1.159 43 T HN 0.774 nan 8.240 nan 0.000 0.499 44 E N 0.891 121.289 120.200 0.329 0.000 2.356 44 E HA 0.410 4.759 4.350 -0.000 0.000 0.275 44 E C -1.347 175.244 176.600 -0.015 0.000 0.904 44 E CA -0.850 55.674 56.400 0.206 0.000 0.757 44 E CB 2.106 31.864 29.700 0.096 0.000 1.232 44 E HN 0.657 nan 8.360 nan 0.000 0.442 45 c N 3.388 121.754 118.600 -0.389 0.000 2.303 45 c HA 0.582 5.152 4.570 -0.000 0.000 0.341 45 c C 0.103 173.915 174.090 -0.465 0.000 1.244 45 c CA -0.171 55.645 56.329 -0.856 0.000 1.765 45 c CB -1.391 40.417 42.510 -1.171 0.000 2.379 45 c HN 0.498 nan 8.230 nan 0.000 0.530 46 V N 5.859 125.487 119.914 -0.476 0.000 3.126 46 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 46 V C -0.968 174.948 176.094 -0.297 0.000 1.138 46 V CA -0.984 61.146 62.300 -0.284 0.000 1.034 46 V CB 1.874 33.586 31.823 -0.186 0.000 1.075 46 V HN 0.792 nan 8.190 nan 0.000 0.442 47 L N 2.465 123.631 121.223 -0.094 0.000 2.296 47 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 47 L C -0.182 176.719 176.870 0.051 0.000 1.023 47 L CA -0.468 54.344 54.840 -0.045 0.000 0.812 47 L CB 1.593 43.642 42.059 -0.017 0.000 1.223 47 L HN 0.951 nan 8.230 nan 0.000 0.421 48 N N 3.620 122.381 118.700 0.102 0.000 2.400 48 N HA -0.012 4.727 4.740 -0.000 0.000 0.267 48 N C 0.667 176.205 175.510 0.046 0.000 1.208 48 N CA 0.184 53.293 53.050 0.098 0.000 0.951 48 N CB 0.882 39.422 38.487 0.088 0.000 1.227 48 N HN 0.492 nan 8.380 nan 0.000 0.488 49 K N 2.843 123.269 120.400 0.044 0.000 1.988 49 K HA -0.106 4.213 4.320 -0.000 0.000 0.221 49 K C 0.885 177.497 176.600 0.019 0.000 1.053 49 K CA 1.959 58.265 56.287 0.031 0.000 0.959 49 K CB -0.367 32.152 32.500 0.031 0.000 0.728 49 K HN 0.589 nan 8.250 nan 0.000 0.447 50 A N 0.428 123.259 122.820 0.017 0.000 2.916 50 A HA 0.114 4.434 4.320 -0.000 0.000 0.254 50 A C 0.178 177.766 177.584 0.007 0.000 1.544 50 A CA 0.552 52.595 52.037 0.010 0.000 1.224 50 A CB -0.559 18.446 19.000 0.007 0.000 1.012 50 A HN 0.359 nan 8.150 nan 0.000 0.636 51 T N -1.321 113.237 114.554 0.008 0.000 3.123 51 T HA 0.087 4.436 4.350 -0.000 0.000 0.266 51 T C 0.754 175.453 174.700 -0.002 0.000 0.873 51 T CA 0.028 62.129 62.100 0.003 0.000 0.854 51 T CB -0.034 68.836 68.868 0.004 0.000 1.254 51 T HN 0.487 nan 8.240 nan 0.000 0.570 52 N N 1.042 119.741 118.700 -0.003 0.000 2.713 52 N HA -0.138 4.602 4.740 -0.000 0.000 0.251 52 N C -0.453 175.044 175.510 -0.023 0.000 1.117 52 N CA 0.564 53.604 53.050 -0.016 0.000 0.770 52 N CB -1.063 37.413 38.487 -0.018 0.000 1.137 52 N HN 0.342 nan 8.380 nan 0.000 0.566 53 V N 0.260 120.170 119.914 -0.007 0.000 2.513 53 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 53 V C 0.486 176.590 176.094 0.017 0.000 1.035 53 V CA -0.581 61.717 62.300 -0.004 0.000 0.889 53 V CB 1.837 33.663 31.823 0.005 0.000 0.988 53 V HN 0.266 nan 8.190 nan 0.000 0.440 54 A N 4.503 127.304 122.820 -0.031 0.000 2.306 54 A HA 0.923 5.242 4.320 -0.000 0.000 0.330 54 A C -0.454 177.102 177.584 -0.048 0.000 1.146 54 A CA -0.431 51.546 52.037 -0.100 0.000 0.827 54 A CB 0.800 19.652 19.000 -0.247 0.000 1.178 54 A HN 1.101 nan 8.150 nan 0.000 0.490 55 H N -1.292 117.658 119.070 -0.200 0.000 3.008 55 H HA 0.446 5.002 4.556 -0.000 0.000 0.354 55 H C -1.909 173.280 175.328 -0.231 0.000 1.252 55 H CA -1.199 54.758 56.048 -0.152 0.000 1.117 55 H CB 0.426 30.180 29.762 -0.013 0.000 1.857 55 H HN 0.655 nan 8.280 nan 0.000 0.547 56 W N 2.139 123.469 121.300 0.050 0.000 2.287 56 W HA 0.317 4.977 4.660 -0.001 0.000 0.313 56 W C 0.688 177.247 176.519 0.066 0.000 1.267 56 W CA -0.160 57.191 57.345 0.009 0.000 1.201 56 W CB 1.064 30.562 29.460 0.064 0.000 1.196 56 W HN 0.640 nan 8.180 nan 0.000 0.536 57 T N -0.193 114.498 114.554 0.229 0.000 2.932 57 T HA 0.131 4.480 4.350 -0.000 0.000 0.312 57 T C 0.347 175.194 174.700 0.245 0.000 1.071 57 T CA -0.703 61.521 62.100 0.206 0.000 1.128 57 T CB 0.565 69.514 68.868 0.134 0.000 0.984 57 T HN 0.332 nan 8.240 nan 0.000 0.549 58 T N 5.742 120.404 114.554 0.180 0.000 2.834 58 T HA 0.352 4.702 4.350 -0.000 0.000 0.298 58 T C -1.803 172.942 174.700 0.074 0.000 0.966 58 T CA -0.689 61.475 62.100 0.107 0.000 1.141 58 T CB 0.305 69.210 68.868 0.062 0.000 0.905 58 T HN 0.629 nan 8.240 nan 0.000 0.535 59 P HA 0.233 nan 4.420 nan 0.000 0.276 59 P C 0.626 177.921 177.300 -0.009 0.000 1.252 59 P CA -0.607 62.514 63.100 0.034 0.000 0.802 59 P CB 0.740 32.469 31.700 0.048 0.000 1.035 60 S N 0.281 115.988 115.700 0.011 0.000 2.562 60 S HA -0.011 4.458 4.470 -0.000 0.000 0.221 60 S C 0.941 175.535 174.600 -0.010 0.000 0.975 60 S CA -0.315 57.886 58.200 0.001 0.000 0.918 60 S CB -0.851 62.358 63.200 0.015 0.000 0.772 60 S HN 0.384 nan 8.310 nan 0.000 0.531 61 L N 2.617 123.830 121.223 -0.018 0.000 2.628 61 L HA 0.259 4.599 4.340 -0.000 0.000 0.292 61 L C -0.173 176.678 176.870 -0.030 0.000 1.250 61 L CA 0.832 55.661 54.840 -0.018 0.000 0.892 61 L CB 0.084 42.123 42.059 -0.033 0.000 1.138 61 L HN 0.297 nan 8.230 nan 0.000 0.502 62 K N 4.564 124.966 120.400 0.004 0.000 2.471 62 K HA 0.448 4.767 4.320 -0.000 0.000 0.252 62 K C -1.581 175.053 176.600 0.058 0.000 0.938 62 K CA -0.274 56.023 56.287 0.017 0.000 0.796 62 K CB 1.260 33.776 32.500 0.027 0.000 1.161 62 K HN 0.650 nan 8.250 nan 0.000 0.425 63 c N 6.236 124.885 118.600 0.082 0.000 2.285 63 c HA 0.615 5.184 4.570 -0.000 0.000 0.335 63 c C 0.233 174.486 174.090 0.271 0.000 1.267 63 c CA -0.914 55.505 56.329 0.150 0.000 1.762 63 c CB -1.359 41.197 42.510 0.077 0.000 2.365 63 c HN 0.818 nan 8.230 nan 0.000 0.527 64 I N 0.967 121.698 120.570 0.268 0.000 2.648 64 I HA 0.603 4.773 4.170 -0.000 0.000 0.304 64 I C 0.199 176.423 176.117 0.179 0.000 1.009 64 I CA -0.799 60.638 61.300 0.228 0.000 1.114 64 I CB 0.756 38.819 38.000 0.104 0.000 1.293 64 I HN 0.413 nan 8.210 nan 0.000 0.449 65 R N 2.548 123.025 120.500 -0.039 0.000 2.523 65 R HA -0.063 4.277 4.340 -0.000 0.000 0.281 65 R C -0.394 175.791 176.300 -0.192 0.000 0.969 65 R CA 0.186 56.064 56.100 -0.370 0.000 1.093 65 R CB -0.038 30.072 30.300 -0.318 0.000 0.917 65 R HN 0.694 nan 8.270 nan 0.000 0.408 66 D N 4.377 124.641 120.400 -0.227 0.000 2.451 66 D HA 0.006 4.645 4.640 -0.000 0.000 0.254 66 D C -1.488 174.781 176.300 -0.053 0.000 1.204 66 D CA -1.729 52.214 54.000 -0.095 0.000 0.896 66 D CB 1.008 41.754 40.800 -0.091 0.000 1.136 66 D HN 0.201 nan 8.370 nan 0.000 0.499 67 P HA -0.103 nan 4.420 nan 0.000 0.220 67 P C 1.041 178.414 177.300 0.123 0.000 1.148 67 P CA 1.271 64.410 63.100 0.066 0.000 0.803 67 P CB 0.096 31.840 31.700 0.074 0.000 0.782 68 A N -0.120 122.729 122.820 0.049 0.000 1.927 68 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 68 A C 2.122 179.736 177.584 0.050 0.000 1.185 68 A CA 1.841 53.898 52.037 0.034 0.000 0.639 68 A CB -1.636 17.366 19.000 0.003 0.000 0.820 68 A HN 0.191 nan 8.150 nan 0.000 0.451 69 L N -1.403 119.828 121.223 0.013 0.000 2.209 69 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 69 L C 2.214 179.075 176.870 -0.015 0.000 1.094 69 L CA 0.291 55.123 54.840 -0.013 0.000 0.790 69 L CB -0.624 41.394 42.059 -0.069 0.000 0.932 69 L HN 0.148 nan 8.230 nan 0.000 0.447 70 V N 0.253 120.147 119.914 -0.034 0.000 2.794 70 V HA -0.279 3.840 4.120 -0.000 0.000 0.260 70 V C 2.364 178.308 176.094 -0.250 0.000 1.103 70 V CA 1.648 63.859 62.300 -0.148 0.000 1.125 70 V CB -0.833 30.881 31.823 -0.181 0.000 0.702 70 V HN 0.513 nan 8.190 nan 0.000 0.494 71 H N -0.320 118.725 119.070 -0.042 0.000 2.553 71 H HA 0.124 4.680 4.556 0.000 0.000 0.276 71 H C 1.198 176.508 175.328 -0.029 0.000 0.979 71 H CA 0.436 56.465 56.048 -0.031 0.000 1.268 71 H CB 0.327 30.074 29.762 -0.026 0.000 1.450 71 H HN 0.589 nan 8.280 nan 0.000 0.527 72 Q N 2.084 121.921 119.800 0.062 0.000 2.673 72 Q HA 0.350 4.690 4.340 -0.000 0.000 0.224 72 Q C -0.242 175.749 176.000 -0.015 0.000 1.226 72 Q CA -0.560 55.254 55.803 0.018 0.000 1.019 72 Q CB 1.205 29.952 28.738 0.014 0.000 1.312 72 Q HN 0.131 nan 8.270 nan 0.000 0.566 73 R N 0.000 120.484 120.500 -0.027 0.000 0.000 73 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 73 R CA 0.000 56.072 56.100 -0.047 0.000 0.000 73 R CB 0.000 30.277 30.300 -0.038 0.000 0.000 73 R HN 0.000 nan 8.270 nan 0.000 0.000