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_L DATA FIRST_RESID -1 DATA SEQUENCE ISITcPPPMS VEHADIWVKS YSLYSRERYI cNSGFKRKAG TSSLTEcVLN DATA SEQUENCE KATNVAHWTT PSLKcIRDPA LVHQR 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 I HA 0.000 nan 4.170 nan 0.000 0.000 -1 I C 0.000 176.094 176.117 -0.039 0.000 0.000 -1 I CA 0.000 61.283 61.300 -0.028 0.000 0.000 -1 I CB 0.000 37.985 38.000 -0.025 0.000 0.000 0 S N 5.116 120.791 115.700 -0.042 0.000 2.546 0 S HA 0.387 4.857 4.470 -0.000 0.000 0.290 0 S C 0.038 174.596 174.600 -0.071 0.000 1.262 0 S CA -0.194 57.971 58.200 -0.058 0.000 1.083 0 S CB -0.178 62.992 63.200 -0.051 0.000 0.859 0 S HN 0.378 nan 8.310 nan 0.000 0.495 1 I N 5.263 125.775 120.570 -0.098 0.000 2.505 1 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 1 I C 0.973 177.005 176.117 -0.142 0.000 1.104 1 I CA -0.050 61.179 61.300 -0.118 0.000 1.387 1 I CB 0.344 38.254 38.000 -0.150 0.000 1.404 1 I HN 0.525 nan 8.210 nan 0.000 0.528 2 T N 2.417 116.903 114.554 -0.113 0.000 2.924 2 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 2 T C -0.301 174.334 174.700 -0.110 0.000 1.045 2 T CA -0.777 61.263 62.100 -0.100 0.000 1.015 2 T CB 1.445 70.291 68.868 -0.035 0.000 1.103 2 T HN 0.493 nan 8.240 nan 0.000 0.496 3 c N 3.644 122.171 118.600 -0.122 0.000 2.459 3 c HA 0.654 5.224 4.570 -0.000 0.000 0.374 3 c C -1.401 172.783 174.090 0.157 0.000 1.241 3 c CA -0.978 55.260 56.329 -0.153 0.000 2.352 3 c CB 0.503 42.593 42.510 -0.700 0.000 2.490 3 c HN 0.816 nan 8.230 nan 0.000 0.583 4 P HA 0.290 nan 4.420 nan 0.000 0.297 4 P C -2.826 174.771 177.300 0.496 0.000 1.303 4 P CA -1.112 62.131 63.100 0.238 0.000 0.753 4 P CB -0.729 31.071 31.700 0.166 0.000 1.281 5 P HA 0.164 nan 4.420 nan 0.000 0.268 5 P C -2.070 175.363 177.300 0.222 0.000 1.204 5 P CA -0.487 62.787 63.100 0.289 0.000 0.768 5 P CB -1.130 30.648 31.700 0.131 0.000 0.842 6 P HA 0.173 nan 4.420 nan 0.000 0.276 6 P C -0.268 177.059 177.300 0.044 0.000 1.244 6 P CA -0.372 62.650 63.100 -0.131 0.000 0.801 6 P CB 0.370 31.650 31.700 -0.700 0.000 1.006 7 M N 0.109 119.782 119.600 0.122 0.000 2.207 7 M HA 0.313 4.793 4.480 -0.000 0.000 0.311 7 M C 0.389 176.754 176.300 0.109 0.000 1.127 7 M CA -0.018 55.339 55.300 0.095 0.000 1.181 7 M CB -0.256 32.388 32.600 0.073 0.000 1.409 7 M HN 0.308 nan 8.290 nan 0.000 0.461 8 S N 0.655 116.383 115.700 0.047 0.000 2.584 8 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 8 S C -0.279 174.259 174.600 -0.103 0.000 1.311 8 S CA -1.012 57.207 58.200 0.031 0.000 1.034 8 S CB 1.062 64.260 63.200 -0.005 0.000 0.939 8 S HN 0.604 nan 8.310 nan 0.000 0.513 9 V N 2.354 122.149 119.914 -0.198 0.000 2.513 9 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 9 V C 0.450 176.382 176.094 -0.269 0.000 1.035 9 V CA -0.838 61.249 62.300 -0.355 0.000 0.889 9 V CB 1.472 32.883 31.823 -0.687 0.000 0.988 9 V HN 1.035 nan 8.190 nan 0.000 0.440 10 E N 4.231 124.233 120.200 -0.330 0.000 2.415 10 E HA 0.022 4.372 4.350 -0.000 0.000 0.263 10 E C 0.102 176.350 176.600 -0.587 0.000 0.995 10 E CA 0.123 56.219 56.400 -0.507 0.000 0.915 10 E CB 0.071 29.390 29.700 -0.634 0.000 0.951 10 E HN 0.847 nan 8.360 nan 0.000 0.449 11 H N -0.622 118.245 119.070 -0.339 0.000 3.080 11 H HA -0.212 4.344 4.556 -0.000 0.000 0.254 11 H C -0.621 174.509 175.328 -0.330 0.000 1.179 11 H CA 0.902 56.601 56.048 -0.582 0.000 1.144 11 H CB -2.044 26.874 29.762 -1.407 0.000 1.261 11 H HN 0.462 nan 8.280 nan 0.000 0.333 12 A N -0.351 122.416 122.820 -0.089 0.000 2.532 12 A HA 0.675 4.995 4.320 -0.000 0.000 0.290 12 A C -0.688 176.945 177.584 0.082 0.000 1.143 12 A CA -0.333 51.717 52.037 0.022 0.000 0.728 12 A CB 2.988 22.013 19.000 0.041 0.000 1.317 12 A HN 0.121 nan 8.150 nan 0.000 0.414 13 D N -0.574 119.903 120.400 0.129 0.000 2.592 13 D HA 0.684 5.324 4.640 -0.000 0.000 0.263 13 D C -1.642 174.703 176.300 0.075 0.000 1.132 13 D CA -0.105 53.961 54.000 0.110 0.000 0.996 13 D CB 2.250 43.091 40.800 0.069 0.000 1.442 13 D HN 0.560 nan 8.370 nan 0.000 0.486 14 I N 0.545 121.095 120.570 -0.034 0.000 2.692 14 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 14 I C -1.864 174.214 176.117 -0.065 0.000 1.200 14 I CA -0.705 60.459 61.300 -0.226 0.000 1.036 14 I CB 2.160 39.703 38.000 -0.761 0.000 1.258 14 I HN 0.381 nan 8.210 nan 0.000 0.421 15 W N 8.892 130.050 121.300 -0.237 0.000 2.475 15 W HA 0.580 5.240 4.660 0.000 0.000 0.320 15 W C -2.004 174.373 176.519 -0.237 0.000 1.022 15 W CA -0.722 56.517 57.345 -0.176 0.000 1.240 15 W CB 1.615 31.013 29.460 -0.104 0.000 1.328 15 W HN 0.203 nan 8.180 nan 0.000 0.439 16 V N 8.266 127.610 119.914 -0.950 0.000 2.408 16 V HA 0.036 4.156 4.120 -0.000 0.000 0.267 16 V C 1.067 176.557 176.094 -1.008 0.000 1.047 16 V CA 0.248 61.975 62.300 -0.954 0.000 0.937 16 V CB 1.417 32.558 31.823 -1.137 0.000 0.999 16 V HN 0.617 nan 8.190 nan 0.000 0.472 17 K N 2.389 122.443 120.400 -0.577 0.000 2.103 17 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 17 K C 0.799 177.277 176.600 -0.204 0.000 1.052 17 K CA 0.811 56.919 56.287 -0.297 0.000 0.945 17 K CB 0.179 32.630 32.500 -0.082 0.000 0.722 17 K HN 0.560 nan 8.250 nan 0.000 0.443 18 S N -0.947 114.624 115.700 -0.215 0.000 2.548 18 S HA 0.304 4.774 4.470 -0.000 0.000 0.276 18 S C -0.778 173.761 174.600 -0.102 0.000 1.129 18 S CA -0.795 57.355 58.200 -0.082 0.000 0.931 18 S CB 0.652 63.840 63.200 -0.021 0.000 1.068 18 S HN 0.164 nan 8.310 nan 0.000 0.480 19 Y N 2.022 122.336 120.300 0.023 0.000 2.468 19 Y HA 0.361 4.911 4.550 -0.000 0.000 0.268 19 Y C 1.408 177.237 175.900 -0.119 0.000 1.177 19 Y CA -0.203 57.918 58.100 0.035 0.000 1.265 19 Y CB 0.321 38.802 38.460 0.036 0.000 1.103 19 Y HN 0.452 nan 8.280 nan 0.000 0.522 20 S N 0.934 116.631 115.700 -0.005 0.000 2.579 20 S HA 0.092 4.562 4.470 -0.000 0.000 0.275 20 S C -0.136 174.329 174.600 -0.225 0.000 1.345 20 S CA -0.601 57.543 58.200 -0.094 0.000 1.031 20 S CB 0.385 63.549 63.200 -0.060 0.000 0.892 20 S HN 0.202 nan 8.310 nan 0.000 0.529 21 L N 3.827 124.860 121.223 -0.318 0.000 2.525 21 L HA 0.064 4.404 4.340 -0.000 0.000 0.278 21 L C -0.164 176.393 176.870 -0.521 0.000 1.218 21 L CA 0.992 55.491 54.840 -0.569 0.000 0.878 21 L CB -0.956 40.657 42.059 -0.744 0.000 1.127 21 L HN 0.761 nan 8.230 nan 0.000 0.492 22 Y N 0.937 121.126 120.300 -0.184 0.000 4.907 22 Y HA -0.252 4.298 4.550 -0.000 0.000 0.246 22 Y C 1.182 177.022 175.900 -0.101 0.000 0.968 22 Y CA 0.766 58.786 58.100 -0.133 0.000 1.961 22 Y CB -2.412 35.996 38.460 -0.085 0.000 1.487 22 Y HN 0.702 nan 8.280 nan 0.000 0.575 23 S N 2.013 117.691 115.700 -0.037 0.000 2.560 23 S HA 0.414 4.884 4.470 -0.000 0.000 0.284 23 S C 0.515 175.179 174.600 0.106 0.000 1.327 23 S CA -0.484 57.727 58.200 0.019 0.000 1.055 23 S CB 0.473 63.670 63.200 -0.006 0.000 0.868 23 S HN 0.314 nan 8.310 nan 0.000 0.506 24 R N 3.170 123.736 120.500 0.110 0.000 2.445 24 R HA 0.631 4.971 4.340 -0.000 0.000 0.308 24 R C -0.714 175.636 176.300 0.083 0.000 0.961 24 R CA -0.960 55.216 56.100 0.126 0.000 0.862 24 R CB 1.127 31.473 30.300 0.077 0.000 1.144 24 R HN 0.587 nan 8.270 nan 0.000 0.447 25 E N 2.088 122.325 120.200 0.061 0.000 2.456 25 E HA 0.514 4.864 4.350 -0.000 0.000 0.276 25 E C -0.815 175.716 176.600 -0.114 0.000 0.981 25 E CA -1.039 55.297 56.400 -0.107 0.000 0.814 25 E CB 2.620 32.106 29.700 -0.356 0.000 1.382 25 E HN 0.411 nan 8.360 nan 0.000 0.459 26 R N 0.560 120.948 120.500 -0.187 0.000 2.522 26 R HA 0.324 4.664 4.340 -0.000 0.000 0.283 26 R C -1.094 175.104 176.300 -0.170 0.000 1.074 26 R CA -0.583 55.462 56.100 -0.093 0.000 0.925 26 R CB 1.350 31.644 30.300 -0.010 0.000 1.205 26 R HN 0.404 nan 8.270 nan 0.000 0.436 27 Y N 2.778 123.037 120.300 -0.068 0.000 2.397 27 Y HA 0.253 4.803 4.550 -0.000 0.000 0.335 27 Y C 0.755 176.644 175.900 -0.019 0.000 1.213 27 Y CA 0.243 58.310 58.100 -0.056 0.000 1.391 27 Y CB 0.707 39.132 38.460 -0.060 0.000 1.293 27 Y HN 0.315 nan 8.280 nan 0.000 0.557 28 I N 2.476 123.130 120.570 0.141 0.000 2.436 28 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 28 I C -0.694 175.487 176.117 0.106 0.000 1.010 28 I CA -0.698 60.662 61.300 0.100 0.000 1.098 28 I CB 1.221 39.260 38.000 0.064 0.000 1.266 28 I HN 0.576 nan 8.210 nan 0.000 0.434 29 c N 4.685 123.348 118.600 0.104 0.000 2.679 29 c HA 0.035 4.605 4.570 -0.000 0.000 0.417 29 c C 1.019 175.190 174.090 0.135 0.000 1.302 29 c CA -0.343 56.056 56.329 0.116 0.000 1.973 29 c CB -1.102 41.502 42.510 0.157 0.000 2.715 29 c HN 0.749 nan 8.230 nan 0.000 0.628 30 N N 0.809 119.601 118.700 0.153 0.000 2.399 30 N HA 0.157 4.897 4.740 -0.000 0.000 0.250 30 N C 0.016 175.672 175.510 0.244 0.000 1.272 30 N CA -0.258 52.899 53.050 0.178 0.000 0.928 30 N CB 0.347 38.935 38.487 0.169 0.000 1.158 30 N HN 0.774 nan 8.380 nan 0.000 0.463 31 S N -0.013 115.783 115.700 0.159 0.000 2.573 31 S HA 0.106 4.576 4.470 -0.000 0.000 0.297 31 S C 1.344 175.997 174.600 0.089 0.000 1.280 31 S CA 0.730 58.991 58.200 0.101 0.000 1.061 31 S CB -0.472 62.763 63.200 0.058 0.000 0.812 31 S HN 0.834 nan 8.310 nan 0.000 0.500 32 G N 3.073 111.846 108.800 -0.045 0.000 2.205 32 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 32 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 32 G C -0.022 174.558 174.900 -0.533 0.000 0.980 32 G CA 0.429 45.370 45.100 -0.266 0.000 0.632 32 G HN 0.683 nan 8.290 nan 0.000 0.533 33 F N 0.549 120.471 119.950 -0.047 0.000 2.546 33 F HA 0.759 5.286 4.527 -0.000 0.000 0.320 33 F C 0.411 176.200 175.800 -0.017 0.000 1.076 33 F CA -0.911 57.063 58.000 -0.044 0.000 0.928 33 F CB 1.878 40.863 39.000 -0.025 0.000 1.189 33 F HN -0.233 nan 8.300 nan 0.000 0.465 34 K N 1.044 121.535 120.400 0.151 0.000 2.385 34 K HA 0.377 4.697 4.320 -0.000 0.000 0.248 34 K C -0.674 175.992 176.600 0.109 0.000 0.955 34 K CA -1.108 55.238 56.287 0.099 0.000 0.816 34 K CB 2.499 35.022 32.500 0.037 0.000 1.250 34 K HN 0.630 nan 8.250 nan 0.000 0.434 35 R N 2.207 122.757 120.500 0.083 0.000 2.480 35 R HA -0.051 4.289 4.340 -0.000 0.000 0.303 35 R C -0.021 176.313 176.300 0.055 0.000 0.985 35 R CA 0.323 56.463 56.100 0.068 0.000 1.051 35 R CB 0.353 30.687 30.300 0.056 0.000 0.935 35 R HN 0.453 nan 8.270 nan 0.000 0.410 36 K N 3.305 123.738 120.400 0.055 0.000 2.448 36 K HA 0.076 4.396 4.320 -0.000 0.000 0.278 36 K C -0.614 176.007 176.600 0.035 0.000 1.009 36 K CA 0.001 56.315 56.287 0.045 0.000 0.995 36 K CB 0.702 33.228 32.500 0.043 0.000 0.917 36 K HN 0.688 nan 8.250 nan 0.000 0.481 37 A N 3.009 125.847 122.820 0.030 0.000 2.477 37 A HA 0.429 4.749 4.320 -0.000 0.000 0.246 37 A C 1.133 178.732 177.584 0.024 0.000 1.078 37 A CA 0.550 52.603 52.037 0.026 0.000 0.770 37 A CB -0.161 18.853 19.000 0.024 0.000 1.011 37 A HN 1.089 nan 8.150 nan 0.000 0.494 38 G N 1.182 109.996 108.800 0.023 0.000 2.232 38 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.226 38 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.226 38 G C 0.535 175.447 174.900 0.021 0.000 0.996 38 G CA 0.878 45.991 45.100 0.020 0.000 0.626 38 G HN 2.129 nan 8.290 nan 0.000 0.509 39 T N -1.450 113.118 114.554 0.023 0.000 2.895 39 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 39 T C -0.167 174.550 174.700 0.027 0.000 1.014 39 T CA 0.428 62.541 62.100 0.022 0.000 1.037 39 T CB 2.185 71.064 68.868 0.018 0.000 1.006 39 T HN 1.242 nan 8.240 nan 0.000 0.468 40 S N 0.797 116.514 115.700 0.029 0.000 2.473 40 S HA 0.430 4.900 4.470 -0.000 0.000 0.307 40 S C 1.137 175.769 174.600 0.053 0.000 1.094 40 S CA -0.260 57.964 58.200 0.040 0.000 1.070 40 S CB 1.198 64.422 63.200 0.041 0.000 1.019 40 S HN 0.989 nan 8.310 nan 0.000 0.480 41 S N 4.387 120.129 115.700 0.070 0.000 2.562 41 S HA 0.120 4.590 4.470 -0.000 0.000 0.221 41 S C 0.545 175.238 174.600 0.155 0.000 0.975 41 S CA -0.217 58.051 58.200 0.114 0.000 0.918 41 S CB -0.526 62.737 63.200 0.107 0.000 0.772 41 S HN 0.651 nan 8.310 nan 0.000 0.531 42 L N 2.604 123.893 121.223 0.111 0.000 2.416 42 L HA 0.503 4.843 4.340 -0.000 0.000 0.272 42 L C 0.080 177.044 176.870 0.156 0.000 1.161 42 L CA 0.843 55.749 54.840 0.110 0.000 0.845 42 L CB 1.103 43.212 42.059 0.083 0.000 1.119 42 L HN 0.215 nan 8.230 nan 0.000 0.464 43 T N 4.105 118.760 114.554 0.169 0.000 2.906 43 T HA 0.659 5.008 4.350 -0.000 0.000 0.295 43 T C -1.165 173.728 174.700 0.322 0.000 1.061 43 T CA -0.558 61.698 62.100 0.260 0.000 1.000 43 T CB 0.927 69.978 68.868 0.304 0.000 1.103 43 T HN 0.758 nan 8.240 nan 0.000 0.486 44 E N 1.129 121.545 120.200 0.361 0.000 2.340 44 E HA 0.408 4.758 4.350 -0.000 0.000 0.273 44 E C -1.198 175.411 176.600 0.014 0.000 0.891 44 E CA -0.859 55.690 56.400 0.249 0.000 0.757 44 E CB 1.988 31.758 29.700 0.117 0.000 1.231 44 E HN 0.649 nan 8.360 nan 0.000 0.439 45 c N 3.321 121.670 118.600 -0.417 0.000 2.566 45 c HA 0.515 5.085 4.570 -0.000 0.000 0.393 45 c C 0.163 173.974 174.090 -0.465 0.000 1.309 45 c CA -0.103 55.694 56.329 -0.886 0.000 1.801 45 c CB -1.534 40.299 42.510 -1.129 0.000 2.493 45 c HN 0.506 nan 8.230 nan 0.000 0.575 46 V N 5.635 125.250 119.914 -0.498 0.000 3.160 46 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 46 V C -0.830 175.051 176.094 -0.354 0.000 1.181 46 V CA -1.014 61.101 62.300 -0.309 0.000 1.047 46 V CB 1.739 33.450 31.823 -0.186 0.000 1.068 46 V HN 0.764 nan 8.190 nan 0.000 0.441 47 L N 2.643 123.781 121.223 -0.142 0.000 2.292 47 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 47 L C 0.570 177.466 176.870 0.043 0.000 1.065 47 L CA -0.294 54.504 54.840 -0.069 0.000 0.806 47 L CB 1.290 43.334 42.059 -0.025 0.000 1.175 47 L HN 0.936 nan 8.230 nan 0.000 0.431 48 N N 2.966 121.735 118.700 0.115 0.000 2.405 48 N HA -0.022 4.718 4.740 -0.000 0.000 0.260 48 N C 0.414 175.959 175.510 0.059 0.000 1.152 48 N CA -0.266 52.861 53.050 0.129 0.000 0.948 48 N CB 1.006 39.561 38.487 0.114 0.000 1.111 48 N HN 0.497 nan 8.380 nan 0.000 0.485 49 K N 3.405 123.836 120.400 0.053 0.000 2.486 49 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 49 K C 1.553 178.167 176.600 0.023 0.000 1.033 49 K CA 0.499 56.806 56.287 0.033 0.000 1.004 49 K CB 0.017 32.537 32.500 0.034 0.000 0.798 49 K HN 0.664 nan 8.250 nan 0.000 0.495 50 A N -0.249 122.584 122.820 0.022 0.000 1.929 50 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 50 A C 1.323 178.912 177.584 0.009 0.000 1.176 50 A CA 1.554 53.599 52.037 0.013 0.000 0.628 50 A CB -0.462 18.543 19.000 0.009 0.000 0.816 50 A HN 0.357 nan 8.150 nan 0.000 0.444 51 T N -1.547 113.014 114.554 0.012 0.000 2.990 51 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 51 T C 0.455 175.157 174.700 0.003 0.000 1.189 51 T CA -0.376 61.728 62.100 0.007 0.000 0.938 51 T CB 0.182 69.055 68.868 0.008 0.000 1.994 51 T HN 0.165 nan 8.240 nan 0.000 0.584 52 N N 0.148 118.845 118.700 -0.004 0.000 2.365 52 N HA 0.309 5.049 4.740 -0.000 0.000 0.257 52 N C -1.373 174.122 175.510 -0.025 0.000 1.287 52 N CA 0.010 53.050 53.050 -0.016 0.000 0.882 52 N CB 0.514 38.989 38.487 -0.020 0.000 1.250 52 N HN 0.218 nan 8.380 nan 0.000 0.507 53 V N 0.966 120.875 119.914 -0.009 0.000 2.483 53 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 53 V C 0.151 176.249 176.094 0.006 0.000 1.035 53 V CA -0.870 61.427 62.300 -0.006 0.000 0.896 53 V CB 1.481 33.309 31.823 0.009 0.000 0.986 53 V HN 0.218 nan 8.190 nan 0.000 0.447 54 A N 4.735 127.528 122.820 -0.045 0.000 2.295 54 A HA 0.904 5.224 4.320 -0.000 0.000 0.318 54 A C -0.391 177.160 177.584 -0.054 0.000 1.134 54 A CA -0.379 51.582 52.037 -0.126 0.000 0.827 54 A CB 0.719 19.566 19.000 -0.254 0.000 1.136 54 A HN 1.121 nan 8.150 nan 0.000 0.493 55 H N -1.365 117.596 119.070 -0.182 0.000 3.037 55 H HA 0.393 4.949 4.556 -0.000 0.000 0.355 55 H C -1.951 173.266 175.328 -0.185 0.000 1.263 55 H CA -1.020 54.958 56.048 -0.117 0.000 1.129 55 H CB 0.392 30.155 29.762 0.002 0.000 1.861 55 H HN 0.658 nan 8.280 nan 0.000 0.546 56 W N 2.156 123.504 121.300 0.080 0.000 2.261 56 W HA 0.325 4.985 4.660 0.000 0.000 0.323 56 W C 0.710 177.312 176.519 0.138 0.000 1.243 56 W CA -0.100 57.270 57.345 0.041 0.000 1.210 56 W CB 1.238 30.746 29.460 0.080 0.000 1.149 56 W HN 0.652 nan 8.180 nan 0.000 0.562 57 T N -0.558 114.186 114.554 0.318 0.000 2.898 57 T HA 0.193 4.543 4.350 -0.000 0.000 0.301 57 T C 0.254 175.115 174.700 0.269 0.000 1.049 57 T CA -0.796 61.468 62.100 0.274 0.000 1.095 57 T CB 0.682 69.658 68.868 0.180 0.000 0.976 57 T HN 0.315 nan 8.240 nan 0.000 0.539 58 T N 5.232 119.900 114.554 0.189 0.000 2.799 58 T HA 0.349 4.699 4.350 -0.000 0.000 0.296 58 T C -1.869 172.875 174.700 0.074 0.000 0.947 58 T CA -0.666 61.496 62.100 0.102 0.000 1.141 58 T CB 0.185 69.087 68.868 0.056 0.000 0.891 58 T HN 0.606 nan 8.240 nan 0.000 0.533 59 P HA 0.260 nan 4.420 nan 0.000 0.276 59 P C 0.583 177.876 177.300 -0.011 0.000 1.252 59 P CA -0.652 62.468 63.100 0.032 0.000 0.802 59 P CB 0.697 32.417 31.700 0.034 0.000 1.035 60 S N -0.188 115.515 115.700 0.006 0.000 2.558 60 S HA 0.016 4.485 4.470 -0.000 0.000 0.217 60 S C 0.895 175.483 174.600 -0.019 0.000 0.975 60 S CA -0.300 57.898 58.200 -0.004 0.000 0.912 60 S CB -0.746 62.461 63.200 0.011 0.000 0.776 60 S HN 0.349 nan 8.310 nan 0.000 0.526 61 L N 2.853 124.059 121.223 -0.028 0.000 2.720 61 L HA 0.183 4.523 4.340 -0.000 0.000 0.289 61 L C -0.085 176.757 176.870 -0.048 0.000 1.232 61 L CA 0.808 55.629 54.840 -0.033 0.000 0.915 61 L CB -0.145 41.875 42.059 -0.065 0.000 1.184 61 L HN 0.279 nan 8.230 nan 0.000 0.491 62 K N 4.714 125.108 120.400 -0.011 0.000 2.376 62 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 62 K C -1.407 175.220 176.600 0.044 0.000 0.939 62 K CA -0.272 56.016 56.287 0.002 0.000 0.809 62 K CB 1.161 33.671 32.500 0.016 0.000 1.121 62 K HN 0.658 nan 8.250 nan 0.000 0.425 63 c N 6.581 125.219 118.600 0.064 0.000 2.285 63 c HA 0.598 5.168 4.570 -0.000 0.000 0.335 63 c C 0.159 174.416 174.090 0.279 0.000 1.267 63 c CA -0.915 55.502 56.329 0.147 0.000 1.762 63 c CB -1.371 41.189 42.510 0.083 0.000 2.365 63 c HN 0.847 nan 8.230 nan 0.000 0.527 64 I N 0.824 121.563 120.570 0.281 0.000 2.797 64 I HA 0.663 4.833 4.170 -0.000 0.000 0.307 64 I C 0.129 176.364 176.117 0.197 0.000 1.033 64 I CA -0.822 60.632 61.300 0.257 0.000 1.071 64 I CB 0.700 38.769 38.000 0.116 0.000 1.255 64 I HN 0.296 nan 8.210 nan 0.000 0.445 65 R N 2.633 123.132 120.500 -0.003 0.000 2.566 65 R HA -0.059 4.281 4.340 -0.000 0.000 0.273 65 R C -0.440 175.719 176.300 -0.234 0.000 0.981 65 R CA 0.208 56.106 56.100 -0.338 0.000 1.091 65 R CB -0.351 29.787 30.300 -0.269 0.000 0.924 65 R HN 0.722 nan 8.270 nan 0.000 0.411 66 D N 4.769 124.988 120.400 -0.302 0.000 2.389 66 D HA 0.011 4.651 4.640 -0.000 0.000 0.263 66 D C -1.511 174.654 176.300 -0.224 0.000 1.255 66 D CA -1.666 52.214 54.000 -0.199 0.000 0.914 66 D CB 0.895 41.579 40.800 -0.193 0.000 1.116 66 D HN 0.179 nan 8.370 nan 0.000 0.502 67 P HA -0.114 nan 4.420 nan 0.000 0.219 67 P C 0.975 177.898 177.300 -0.629 0.000 1.146 67 P CA 1.238 64.128 63.100 -0.350 0.000 0.808 67 P CB 0.133 31.718 31.700 -0.192 0.000 0.779 68 A N -0.486 122.121 122.820 -0.354 0.000 1.940 68 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 68 A C 2.153 179.589 177.584 -0.246 0.000 1.176 68 A CA 1.493 53.369 52.037 -0.268 0.000 0.631 68 A CB -1.510 17.413 19.000 -0.128 0.000 0.814 68 A HN 0.151 nan 8.150 nan 0.000 0.446 69 L N -0.789 120.295 121.223 -0.230 0.000 2.068 69 L HA -0.097 4.243 4.340 -0.000 0.000 0.204 69 L C 2.457 179.231 176.870 -0.160 0.000 1.076 69 L CA 0.895 55.633 54.840 -0.171 0.000 0.753 69 L CB -0.897 41.056 42.059 -0.176 0.000 0.910 69 L HN 0.200 nan 8.230 nan 0.000 0.439 70 V N -0.004 119.782 119.914 -0.214 0.000 2.363 70 V HA -0.346 3.774 4.120 -0.000 0.000 0.254 70 V C 2.591 178.692 176.094 0.012 0.000 1.074 70 V CA 1.921 64.149 62.300 -0.121 0.000 1.069 70 V CB -1.050 30.700 31.823 -0.121 0.000 0.659 70 V HN 0.463 nan 8.190 nan 0.000 0.455 71 H N 0.738 119.785 119.070 -0.039 0.000 2.357 71 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 71 H C 1.635 176.946 175.328 -0.028 0.000 1.082 71 H CA 1.006 57.037 56.048 -0.029 0.000 1.342 71 H CB -0.612 29.136 29.762 -0.024 0.000 1.389 71 H HN 0.754 nan 8.280 nan 0.000 0.511 72 Q N 0.994 120.838 119.800 0.072 0.000 2.584 72 Q HA 0.220 4.560 4.340 -0.000 0.000 0.218 72 Q C 0.653 176.657 176.000 0.007 0.000 1.079 72 Q CA -0.466 55.352 55.803 0.025 0.000 1.008 72 Q CB 1.534 30.271 28.738 -0.001 0.000 1.267 72 Q HN 0.370 nan 8.270 nan 0.000 0.586 73 R N 0.000 120.499 120.500 -0.001 0.000 2.786 73 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 73 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 73 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 73 R HN 0.000 nan 8.270 nan 0.000 0.535