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 1b3a_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYSSDTTPcc FAYIARPLPR AHIKEYFYTS GKcSNPAVVF VTRKNRQVcA DATA SEQUENCE NPEKKWVREY INSLEMS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.919 177.300 -0.635 0.000 1.155 2 P CA 0.000 62.715 63.100 -0.641 0.000 0.800 2 P CB 0.000 31.056 31.700 -1.074 0.000 0.726 3 Y N 0.043 120.345 120.300 0.004 0.000 3.303 3 Y HA 0.602 5.152 4.550 0.001 0.000 0.326 3 Y C 1.145 177.047 175.900 0.004 0.000 1.476 3 Y CA -1.166 56.936 58.100 0.003 0.000 0.816 3 Y CB -0.911 37.551 38.460 0.003 0.000 1.213 3 Y HN -0.238 nan 8.280 nan 0.000 0.806 4 S N 0.660 116.485 115.700 0.208 0.000 2.537 4 S HA 0.102 4.573 4.470 0.001 0.000 0.286 4 S C 0.710 175.351 174.600 0.069 0.000 1.299 4 S CA 0.181 58.443 58.200 0.103 0.000 1.067 4 S CB 0.039 63.282 63.200 0.071 0.000 0.864 4 S HN 0.608 nan 8.310 nan 0.000 0.494 5 S N 2.760 118.488 115.700 0.046 0.000 2.557 5 S HA 0.223 4.694 4.470 0.001 0.000 0.223 5 S C -0.178 174.439 174.600 0.028 0.000 0.969 5 S CA -0.636 57.583 58.200 0.032 0.000 0.927 5 S CB -0.116 63.097 63.200 0.021 0.000 0.806 5 S HN 0.677 nan 8.310 nan 0.000 0.489 6 D N 3.644 124.062 120.400 0.029 0.000 2.339 6 D HA 0.276 4.916 4.640 0.001 0.000 0.245 6 D C 0.690 177.009 176.300 0.030 0.000 1.115 6 D CA 0.257 54.271 54.000 0.024 0.000 0.917 6 D CB 1.246 42.056 40.800 0.017 0.000 1.192 6 D HN 0.431 nan 8.370 nan 0.000 0.428 7 T N -1.607 112.965 114.554 0.030 0.000 2.856 7 T HA 0.357 4.707 4.350 0.001 0.000 0.306 7 T C 0.325 175.050 174.700 0.041 0.000 1.062 7 T CA -0.465 61.659 62.100 0.040 0.000 1.083 7 T CB 1.064 69.957 68.868 0.043 0.000 0.984 7 T HN 0.236 nan 8.240 nan 0.000 0.542 8 T N 1.762 116.350 114.554 0.056 0.000 2.909 8 T HA 0.573 4.923 4.350 0.001 0.000 0.299 8 T C -2.806 171.946 174.700 0.086 0.000 1.073 8 T CA -1.479 60.657 62.100 0.060 0.000 0.999 8 T CB 1.195 70.096 68.868 0.055 0.000 1.098 8 T HN 0.754 nan 8.240 nan 0.000 0.477 9 P HA 0.466 nan 4.420 nan 0.000 0.276 9 P C -0.885 176.473 177.300 0.098 0.000 1.235 9 P CA -0.296 62.882 63.100 0.131 0.000 0.772 9 P CB 0.135 31.955 31.700 0.201 0.000 0.871 10 c N 2.418 121.054 118.600 0.059 0.000 2.667 10 c HA 0.544 5.115 4.570 0.001 0.000 0.323 10 c C 0.287 174.228 174.090 -0.247 0.000 1.214 10 c CA -0.328 55.933 56.329 -0.113 0.000 1.721 10 c CB 1.800 44.206 42.510 -0.174 0.000 2.275 10 c HN 0.626 nan 8.230 nan 0.000 0.491 11 c N 1.171 119.491 118.600 -0.468 0.000 2.355 11 c HA 0.571 5.141 4.570 0.001 0.000 0.332 11 c C 0.295 173.866 174.090 -0.865 0.000 1.255 11 c CA -0.260 55.808 56.329 -0.435 0.000 1.792 11 c CB -0.310 42.081 42.510 -0.199 0.000 2.300 11 c HN 0.915 nan 8.230 nan 0.000 0.515 12 F N 1.332 121.222 119.950 -0.100 0.000 2.729 12 F HA 0.511 5.039 4.527 0.000 0.000 0.315 12 F C 0.958 176.629 175.800 -0.214 0.000 1.102 12 F CA 0.206 58.124 58.000 -0.137 0.000 1.204 12 F CB 0.061 39.018 39.000 -0.071 0.000 1.052 12 F HN 0.698 nan 8.300 nan 0.000 0.551 13 A N -0.983 121.721 122.820 -0.193 0.000 2.608 13 A HA 0.712 5.033 4.320 0.001 0.000 0.292 13 A C -2.150 175.290 177.584 -0.240 0.000 1.066 13 A CA -0.533 51.356 52.037 -0.246 0.000 0.676 13 A CB 0.849 19.822 19.000 -0.046 0.000 1.277 13 A HN -0.014 nan 8.150 nan 0.000 0.413 14 Y N 0.268 120.593 120.300 0.042 0.000 2.393 14 Y HA 0.559 5.109 4.550 0.001 0.000 0.341 14 Y C 0.507 176.468 175.900 0.101 0.000 0.988 14 Y CA -1.270 56.860 58.100 0.049 0.000 1.078 14 Y CB 1.506 39.984 38.460 0.031 0.000 1.203 14 Y HN 0.731 nan 8.280 nan 0.000 0.453 15 I N 2.535 123.295 120.570 0.316 0.000 2.710 15 I HA 0.098 4.268 4.170 0.001 0.000 0.286 15 I C 0.984 177.266 176.117 0.275 0.000 1.181 15 I CA 0.336 61.789 61.300 0.256 0.000 1.430 15 I CB 1.160 39.323 38.000 0.272 0.000 1.367 15 I HN 0.919 nan 8.210 nan 0.000 0.577 16 A N 7.746 130.667 122.820 0.170 0.000 1.970 16 A HA 0.096 4.417 4.320 0.001 0.000 0.216 16 A C 0.795 178.435 177.584 0.093 0.000 1.170 16 A CA 0.835 52.957 52.037 0.141 0.000 0.645 16 A CB -0.002 19.046 19.000 0.080 0.000 0.816 16 A HN 0.667 nan 8.150 nan 0.000 0.447 17 R N -0.992 119.499 120.500 -0.015 0.000 2.807 17 R HA 0.501 4.842 4.340 0.001 0.000 0.276 17 R C -3.289 172.690 176.300 -0.535 0.000 0.979 17 R CA -2.993 52.972 56.100 -0.225 0.000 0.928 17 R CB -0.366 29.830 30.300 -0.174 0.000 1.191 17 R HN -0.066 nan 8.270 nan 0.000 0.471 18 P HA 0.105 nan 4.420 nan 0.000 0.267 18 P C -0.006 176.835 177.300 -0.765 0.000 1.209 18 P CA -0.054 61.938 63.100 -1.847 0.000 0.763 18 P CB 0.364 31.117 31.700 -1.579 0.000 0.816 19 L N 6.053 126.973 121.223 -0.504 0.000 2.506 19 L HA 0.086 4.426 4.340 0.001 0.000 0.281 19 L C -1.689 175.128 176.870 -0.088 0.000 1.228 19 L CA -1.480 53.290 54.840 -0.117 0.000 0.850 19 L CB -0.506 41.601 42.059 0.079 0.000 1.110 19 L HN 0.259 nan 8.230 nan 0.000 0.496 20 P HA 0.026 nan 4.420 nan 0.000 0.267 20 P C -0.048 177.085 177.300 -0.280 0.000 1.209 20 P CA -0.245 62.693 63.100 -0.270 0.000 0.763 20 P CB 0.691 32.041 31.700 -0.582 0.000 0.816 21 R N 5.425 125.715 120.500 -0.349 0.000 2.091 21 R HA -0.183 4.158 4.340 0.001 0.000 0.238 21 R C 1.797 177.878 176.300 -0.365 0.000 1.136 21 R CA 2.318 58.028 56.100 -0.650 0.000 0.959 21 R CB -1.445 28.439 30.300 -0.694 0.000 0.856 21 R HN 0.478 nan 8.270 nan 0.000 0.437 22 A N -0.688 121.991 122.820 -0.235 0.000 2.121 22 A HA -0.113 4.208 4.320 0.001 0.000 0.218 22 A C 1.471 179.095 177.584 0.066 0.000 1.154 22 A CA 1.389 53.372 52.037 -0.091 0.000 0.679 22 A CB -0.764 18.203 19.000 -0.056 0.000 0.795 22 A HN 0.661 nan 8.150 nan 0.000 0.458 23 H N -1.483 117.527 119.070 -0.100 0.000 2.539 23 H HA 0.282 4.838 4.556 0.001 0.000 0.267 23 H C -0.293 175.010 175.328 -0.042 0.000 0.982 23 H CA -0.377 55.638 56.048 -0.054 0.000 1.146 23 H CB 0.249 29.989 29.762 -0.036 0.000 1.382 23 H HN 0.371 nan 8.280 nan 0.000 0.577 24 I N 2.110 122.693 120.570 0.022 0.000 2.336 24 I HA 0.055 4.226 4.170 0.001 0.000 0.292 24 I C 0.906 177.046 176.117 0.038 0.000 0.991 24 I CA -0.108 61.203 61.300 0.018 0.000 1.227 24 I CB 1.707 39.629 38.000 -0.130 0.000 1.366 24 I HN 0.208 nan 8.210 nan 0.000 0.466 25 K N 3.942 124.401 120.400 0.098 0.000 2.391 25 K HA 0.417 4.737 4.320 0.001 0.000 0.197 25 K C 0.053 176.743 176.600 0.149 0.000 1.087 25 K CA -0.117 56.227 56.287 0.095 0.000 1.012 25 K CB 0.816 33.361 32.500 0.074 0.000 0.925 25 K HN 0.546 nan 8.250 nan 0.000 0.547 26 E N 0.014 120.346 120.200 0.220 0.000 2.433 26 E HA 0.329 4.680 4.350 0.001 0.000 0.278 26 E C -1.853 174.998 176.600 0.417 0.000 0.976 26 E CA -1.211 55.349 56.400 0.266 0.000 0.793 26 E CB 1.894 31.705 29.700 0.186 0.000 1.311 26 E HN 0.153 nan 8.360 nan 0.000 0.460 27 Y N -0.316 120.104 120.300 0.200 0.000 2.597 27 Y HA 0.781 5.331 4.550 0.001 0.000 0.340 27 Y C -1.692 174.285 175.900 0.129 0.000 1.097 27 Y CA -1.428 56.721 58.100 0.081 0.000 1.037 27 Y CB 1.134 39.584 38.460 -0.018 0.000 1.305 27 Y HN 0.543 nan 8.280 nan 0.000 0.463 28 F N -0.683 119.076 119.950 -0.317 0.000 2.686 28 F HA 0.729 5.256 4.527 0.001 0.000 0.311 28 F C -2.270 173.378 175.800 -0.253 0.000 1.128 28 F CA -2.068 55.712 58.000 -0.367 0.000 0.946 28 F CB 0.990 39.869 39.000 -0.201 0.000 1.336 28 F HN 0.498 nan 8.300 nan 0.000 0.457 29 Y N 0.944 121.272 120.300 0.048 0.000 2.334 29 Y HA 0.495 5.045 4.550 0.001 0.000 0.328 29 Y C 0.964 176.926 175.900 0.103 0.000 1.130 29 Y CA -0.345 57.746 58.100 -0.015 0.000 1.163 29 Y CB 1.737 40.201 38.460 0.006 0.000 1.207 29 Y HN 0.857 nan 8.280 nan 0.000 0.471 30 T N -1.004 113.636 114.554 0.143 0.000 2.802 30 T HA 0.103 4.453 4.350 0.001 0.000 0.305 30 T C 0.508 175.295 174.700 0.144 0.000 1.053 30 T CA -0.907 61.291 62.100 0.164 0.000 1.058 30 T CB 0.946 69.841 68.868 0.045 0.000 0.988 30 T HN 0.637 nan 8.240 nan 0.000 0.539 31 S N 0.274 116.043 115.700 0.114 0.000 2.558 31 S HA 0.204 4.675 4.470 0.001 0.000 0.291 31 S C 1.753 176.381 174.600 0.046 0.000 1.306 31 S CA -0.114 58.128 58.200 0.071 0.000 1.056 31 S CB -0.260 62.977 63.200 0.061 0.000 0.836 31 S HN 1.003 nan 8.310 nan 0.000 0.504 32 G N 3.607 112.424 108.800 0.029 0.000 2.559 32 G HA2 -0.107 3.853 3.960 0.001 0.000 0.216 32 G HA3 -0.107 3.853 3.960 0.001 0.000 0.216 32 G C 1.231 176.145 174.900 0.023 0.000 1.126 32 G CA 0.320 45.428 45.100 0.014 0.000 0.778 32 G HN 0.810 nan 8.290 nan 0.000 0.543 33 K N -0.543 119.878 120.400 0.036 0.000 2.296 33 K HA 0.071 4.391 4.320 0.001 0.000 0.200 33 K C 0.869 177.494 176.600 0.042 0.000 1.048 33 K CA -0.159 56.155 56.287 0.046 0.000 0.966 33 K CB -0.021 32.515 32.500 0.061 0.000 0.754 33 K HN 0.243 nan 8.250 nan 0.000 0.466 34 c N 1.654 120.270 118.600 0.027 0.000 2.700 34 c HA -0.012 4.558 4.570 0.001 0.000 0.397 34 c C 2.312 176.401 174.090 -0.002 0.000 1.301 34 c CA -0.318 56.012 56.329 0.003 0.000 2.219 34 c CB 0.990 43.463 42.510 -0.062 0.000 2.699 34 c HN 0.527 nan 8.230 nan 0.000 0.669 35 S N 1.683 117.387 115.700 0.006 0.000 2.423 35 S HA -0.073 4.397 4.470 0.001 0.000 0.231 35 S C 0.405 175.000 174.600 -0.008 0.000 1.014 35 S CA 1.013 59.231 58.200 0.031 0.000 0.965 35 S CB -0.305 62.961 63.200 0.109 0.000 0.785 35 S HN 0.831 nan 8.310 nan 0.000 0.495 36 N N 2.363 121.013 118.700 -0.083 0.000 2.319 36 N HA 0.519 5.260 4.740 0.001 0.000 0.305 36 N C -3.092 172.415 175.510 -0.006 0.000 1.103 36 N CA -1.621 51.401 53.050 -0.047 0.000 0.815 36 N CB 1.557 39.973 38.487 -0.117 0.000 1.288 36 N HN 0.210 nan 8.380 nan 0.000 0.493 37 P HA 0.452 nan 4.420 nan 0.000 0.278 37 P C -1.394 175.976 177.300 0.116 0.000 1.238 37 P CA -0.389 62.754 63.100 0.071 0.000 0.794 37 P CB 1.090 32.821 31.700 0.052 0.000 0.955 38 A N 1.801 124.673 122.820 0.086 0.000 2.594 38 A HA 0.510 4.830 4.320 0.001 0.000 0.296 38 A C -1.250 176.220 177.584 -0.190 0.000 1.061 38 A CA -0.595 51.438 52.037 -0.007 0.000 0.689 38 A CB 1.157 20.176 19.000 0.031 0.000 1.280 38 A HN 0.257 nan 8.150 nan 0.000 0.406 39 V N 1.423 121.061 119.914 -0.460 0.000 2.481 39 V HA 0.489 4.609 4.120 0.001 0.000 0.286 39 V C -0.148 175.495 176.094 -0.751 0.000 1.042 39 V CA -0.423 61.390 62.300 -0.812 0.000 0.928 39 V CB 1.491 32.684 31.823 -1.050 0.000 0.986 39 V HN 0.669 nan 8.190 nan 0.000 0.462 40 V N 5.487 124.858 119.914 -0.905 0.000 2.370 40 V HA 0.463 4.584 4.120 0.001 0.000 0.283 40 V C -0.480 175.235 176.094 -0.630 0.000 1.023 40 V CA -0.498 61.319 62.300 -0.806 0.000 0.857 40 V CB 1.247 32.348 31.823 -1.204 0.000 0.985 40 V HN 0.605 nan 8.190 nan 0.000 0.443 41 F N 3.498 123.385 119.950 -0.105 0.000 2.404 41 F HA 0.543 5.070 4.527 0.001 0.000 0.339 41 F C 0.306 176.154 175.800 0.080 0.000 1.105 41 F CA -0.704 57.322 58.000 0.043 0.000 1.087 41 F CB 1.677 40.755 39.000 0.130 0.000 1.143 41 F HN 0.168 nan 8.300 nan 0.000 0.491 42 V N 2.527 122.644 119.914 0.338 0.000 2.370 42 V HA 0.382 4.502 4.120 0.001 0.000 0.279 42 V C 0.232 176.448 176.094 0.204 0.000 1.029 42 V CA -0.820 61.629 62.300 0.248 0.000 0.870 42 V CB 1.183 33.149 31.823 0.238 0.000 0.984 42 V HN 0.899 nan 8.190 nan 0.000 0.451 43 T N 2.261 116.911 114.554 0.159 0.000 2.862 43 T HA 0.358 4.709 4.350 0.001 0.000 0.276 43 T C 0.958 175.699 174.700 0.068 0.000 0.974 43 T CA -0.617 61.552 62.100 0.116 0.000 0.966 43 T CB 1.047 69.976 68.868 0.102 0.000 1.072 43 T HN 0.530 nan 8.240 nan 0.000 0.538 44 R N -0.113 120.402 120.500 0.025 0.000 2.280 44 R HA 0.078 4.419 4.340 0.001 0.000 0.207 44 R C 1.525 177.814 176.300 -0.018 0.000 1.043 44 R CA 0.659 56.758 56.100 -0.001 0.000 1.006 44 R CB -0.075 30.208 30.300 -0.028 0.000 0.885 44 R HN 0.597 nan 8.270 nan 0.000 0.467 45 K N 0.528 120.914 120.400 -0.023 0.000 2.446 45 K HA 0.116 4.436 4.320 0.001 0.000 0.203 45 K C -0.116 176.496 176.600 0.019 0.000 1.027 45 K CA -0.135 56.143 56.287 -0.014 0.000 1.166 45 K CB 0.354 32.835 32.500 -0.032 0.000 0.869 45 K HN 0.096 nan 8.250 nan 0.000 0.504 46 N N 1.638 120.362 118.700 0.039 0.000 2.741 46 N HA -0.200 4.540 4.740 0.001 0.000 0.251 46 N C -0.738 174.818 175.510 0.076 0.000 1.112 46 N CA 0.943 54.029 53.050 0.060 0.000 0.750 46 N CB -0.888 37.626 38.487 0.045 0.000 1.119 46 N HN 0.361 nan 8.380 nan 0.000 0.561 47 R N 0.718 121.265 120.500 0.079 0.000 2.615 47 R HA 0.271 4.612 4.340 0.001 0.000 0.270 47 R C 0.417 176.794 176.300 0.128 0.000 1.081 47 R CA 0.119 56.275 56.100 0.093 0.000 1.154 47 R CB 0.635 30.987 30.300 0.086 0.000 1.063 47 R HN 0.183 nan 8.270 nan 0.000 0.519 48 Q N 1.076 120.953 119.800 0.128 0.000 2.327 48 Q HA 0.368 4.708 4.340 0.001 0.000 0.270 48 Q C -1.309 174.760 176.000 0.114 0.000 1.022 48 Q CA -0.614 55.273 55.803 0.140 0.000 0.773 48 Q CB 2.554 31.393 28.738 0.167 0.000 1.251 48 Q HN 0.265 nan 8.270 nan 0.000 0.457 49 V N 2.293 122.284 119.914 0.127 0.000 2.444 49 V HA 0.289 4.409 4.120 0.001 0.000 0.294 49 V C -0.133 176.015 176.094 0.091 0.000 1.022 49 V CA -0.875 61.513 62.300 0.146 0.000 0.850 49 V CB 1.595 33.559 31.823 0.235 0.000 0.992 49 V HN 0.916 nan 8.190 nan 0.000 0.426 50 c N 4.442 123.084 118.600 0.070 0.000 2.637 50 c HA 0.748 5.318 4.570 0.001 0.000 0.418 50 c C 0.826 175.005 174.090 0.149 0.000 1.319 50 c CA -0.089 56.267 56.329 0.045 0.000 1.949 50 c CB -0.317 42.235 42.510 0.069 0.000 2.639 50 c HN 1.046 nan 8.230 nan 0.000 0.594 51 A N 2.884 125.717 122.820 0.022 0.000 2.539 51 A HA 0.649 4.970 4.320 0.001 0.000 0.296 51 A C -0.691 176.570 177.584 -0.537 0.000 1.073 51 A CA -0.498 51.482 52.037 -0.095 0.000 0.700 51 A CB 0.811 19.697 19.000 -0.189 0.000 1.296 51 A HN 0.761 nan 8.150 nan 0.000 0.405 52 N N 1.527 119.701 118.700 -0.877 0.000 2.411 52 N HA 0.303 5.043 4.740 0.001 0.000 0.259 52 N C -1.987 173.087 175.510 -0.727 0.000 1.103 52 N CA -1.990 50.278 53.050 -1.304 0.000 0.954 52 N CB 1.156 39.029 38.487 -1.025 0.000 1.085 52 N HN 0.173 nan 8.380 nan 0.000 0.485 53 P HA -0.069 nan 4.420 nan 0.000 0.223 53 P C 0.243 177.390 177.300 -0.255 0.000 1.144 53 P CA 1.182 64.101 63.100 -0.301 0.000 0.783 53 P CB 0.364 32.029 31.700 -0.057 0.000 0.771 54 E N -1.085 118.948 120.200 -0.277 0.000 2.400 54 E HA 0.015 4.366 4.350 0.001 0.000 0.195 54 E C 0.451 176.927 176.600 -0.207 0.000 1.012 54 E CA 0.166 56.452 56.400 -0.189 0.000 0.875 54 E CB 0.081 29.698 29.700 -0.138 0.000 0.859 54 E HN 0.173 nan 8.360 nan 0.000 0.498 55 K N 2.249 122.459 120.400 -0.318 0.000 2.401 55 K HA -0.015 4.305 4.320 0.001 0.000 0.278 55 K C 1.285 177.686 176.600 -0.331 0.000 1.018 55 K CA 0.082 56.175 56.287 -0.322 0.000 0.981 55 K CB 0.920 33.112 32.500 -0.512 0.000 0.933 55 K HN 0.026 nan 8.250 nan 0.000 0.477 56 K N 4.076 124.377 120.400 -0.163 0.000 2.063 56 K HA -0.172 4.149 4.320 0.001 0.000 0.208 56 K C 1.740 178.271 176.600 -0.114 0.000 1.048 56 K CA 1.599 57.826 56.287 -0.100 0.000 0.928 56 K CB -0.500 31.995 32.500 -0.009 0.000 0.713 56 K HN 0.820 nan 8.250 nan 0.000 0.442 57 W N 2.044 123.235 121.300 -0.181 0.000 2.388 57 W HA -0.082 4.579 4.660 0.000 0.000 0.294 57 W C 1.597 177.843 176.519 -0.454 0.000 1.212 57 W CA 0.497 57.644 57.345 -0.330 0.000 1.271 57 W CB -1.040 28.169 29.460 -0.420 0.000 1.126 57 W HN -0.156 nan 8.180 nan 0.000 0.535 58 V N 2.432 121.682 119.914 -1.106 0.000 2.343 58 V HA -0.282 3.838 4.120 0.001 0.000 0.247 58 V C 2.801 178.701 176.094 -0.323 0.000 1.051 58 V CA 2.456 64.233 62.300 -0.872 0.000 1.036 58 V CB -0.937 30.283 31.823 -1.005 0.000 0.654 58 V HN 0.082 nan 8.190 nan 0.000 0.451 59 R N -0.185 120.146 120.500 -0.280 0.000 2.115 59 R HA -0.112 4.228 4.340 0.001 0.000 0.230 59 R C 2.290 178.556 176.300 -0.058 0.000 1.111 59 R CA 1.305 57.318 56.100 -0.144 0.000 0.976 59 R CB -0.242 29.991 30.300 -0.112 0.000 0.870 59 R HN 0.619 nan 8.270 nan 0.000 0.445 60 E N -0.484 119.703 120.200 -0.023 0.000 2.072 60 E HA -0.187 4.163 4.350 0.001 0.000 0.191 60 E C 1.497 178.206 176.600 0.183 0.000 0.985 60 E CA 0.994 57.442 56.400 0.079 0.000 0.801 60 E CB -0.044 29.728 29.700 0.119 0.000 0.750 60 E HN 0.325 nan 8.360 nan 0.000 0.452 61 Y N 0.744 121.032 120.300 -0.020 0.000 2.200 61 Y HA -0.141 4.409 4.550 0.001 0.000 0.290 61 Y C 2.141 177.994 175.900 -0.078 0.000 1.137 61 Y CA 0.400 58.469 58.100 -0.051 0.000 1.163 61 Y CB -0.541 37.834 38.460 -0.141 0.000 0.988 61 Y HN 0.047 nan 8.280 nan 0.000 0.518 62 I N 0.168 120.749 120.570 0.018 0.000 2.163 62 I HA -0.388 3.782 4.170 0.001 0.000 0.243 62 I C 1.852 177.885 176.117 -0.140 0.000 1.085 62 I CA 1.796 62.903 61.300 -0.321 0.000 1.347 62 I CB -0.535 37.172 38.000 -0.487 0.000 1.044 62 I HN 0.297 nan 8.210 nan 0.000 0.408 63 N N -0.024 118.651 118.700 -0.042 0.000 2.104 63 N HA -0.222 4.518 4.740 0.001 0.000 0.190 63 N C 1.981 177.505 175.510 0.023 0.000 1.024 63 N CA 1.466 54.519 53.050 0.006 0.000 0.853 63 N CB -0.190 38.306 38.487 0.016 0.000 1.008 63 N HN 0.234 nan 8.380 nan 0.000 0.424 64 S N 1.098 116.814 115.700 0.025 0.000 2.356 64 S HA -0.039 4.431 4.470 0.001 0.000 0.223 64 S C 1.912 176.525 174.600 0.022 0.000 1.032 64 S CA 0.834 59.043 58.200 0.015 0.000 1.005 64 S CB -0.299 62.896 63.200 -0.008 0.000 0.867 64 S HN 0.207 nan 8.310 nan 0.000 0.449 65 L N 0.994 122.237 121.223 0.034 0.000 2.083 65 L HA -0.076 4.264 4.340 0.001 0.000 0.209 65 L C 2.588 179.539 176.870 0.134 0.000 1.083 65 L CA 1.515 56.413 54.840 0.097 0.000 0.752 65 L CB -0.500 41.670 42.059 0.185 0.000 0.899 65 L HN 0.403 nan 8.230 nan 0.000 0.433 66 E N -0.668 119.606 120.200 0.124 0.000 2.347 66 E HA -0.168 4.182 4.350 0.001 0.000 0.196 66 E C 1.197 177.849 176.600 0.086 0.000 1.008 66 E CA 0.484 56.967 56.400 0.137 0.000 0.852 66 E CB 0.064 29.844 29.700 0.134 0.000 0.783 66 E HN 0.216 nan 8.360 nan 0.000 0.505 67 M N 1.321 120.958 119.600 0.062 0.000 3.057 67 M HA 0.118 4.599 4.480 0.001 0.000 0.246 67 M C -0.159 176.163 176.300 0.036 0.000 1.289 67 M CA -0.186 55.139 55.300 0.042 0.000 1.161 67 M CB -0.524 32.094 32.600 0.030 0.000 1.302 67 M HN -0.243 nan 8.290 nan 0.000 0.483 68 S N 0.000 115.727 115.700 0.045 0.000 2.498 68 S HA 0.000 4.470 4.470 0.001 0.000 0.327 68 S CA 0.000 58.222 58.200 0.037 0.000 1.107 68 S CB 0.000 63.225 63.200 0.042 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517