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 1hza_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGKVKWFN NEKGYGFIEV EGGSDVFVHF TAIQGEGFKT LEEGQEVSFE DATA SEQUENCE IVQGNRGPQA ANVTKEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.199 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.124 0.000 1.302 2 Q N 1.079 120.628 119.800 -0.419 0.000 2.738 2 Q HA 0.803 5.143 4.340 0.000 0.000 0.301 2 Q C -1.501 174.273 176.000 -0.377 0.000 0.901 2 Q CA -1.190 54.385 55.803 -0.380 0.000 0.756 2 Q CB 2.376 30.870 28.738 -0.406 0.000 1.463 2 Q HN 0.630 nan 8.270 nan 0.000 0.432 3 R N -0.398 120.016 120.500 -0.143 0.000 2.787 3 R HA 0.911 5.251 4.340 0.000 0.000 0.271 3 R C -0.249 176.172 176.300 0.202 0.000 0.993 3 R CA -0.024 56.096 56.100 0.033 0.000 0.993 3 R CB 1.594 31.914 30.300 0.033 0.000 1.155 3 R HN 0.915 nan 8.270 nan 0.000 0.486 4 G N 0.077 109.053 108.800 0.294 0.000 2.619 4 G HA2 0.442 4.402 3.960 0.000 0.000 0.305 4 G HA3 0.442 4.402 3.960 0.000 0.000 0.305 4 G C -1.555 173.422 174.900 0.128 0.000 1.330 4 G CA -0.488 44.764 45.100 0.254 0.000 0.789 4 G HN 0.269 nan 8.290 nan 0.000 0.487 5 K N -0.084 120.359 120.400 0.071 0.000 2.427 5 K HA 0.572 4.892 4.320 0.000 0.000 0.252 5 K C -0.499 176.105 176.600 0.006 0.000 0.931 5 K CA -0.646 55.663 56.287 0.036 0.000 0.793 5 K CB 2.565 35.092 32.500 0.045 0.000 1.211 5 K HN 0.307 nan 8.250 nan 0.000 0.426 6 V N 5.030 124.936 119.914 -0.012 0.000 2.493 6 V HA -0.062 4.058 4.120 0.000 0.000 0.292 6 V C 1.521 177.643 176.094 0.047 0.000 1.016 6 V CA 0.596 62.886 62.300 -0.017 0.000 1.097 6 V CB 0.885 32.689 31.823 -0.031 0.000 0.947 6 V HN 0.851 nan 8.190 nan 0.000 0.479 7 K N 5.422 125.853 120.400 0.052 0.000 2.067 7 K HA 0.050 4.370 4.320 0.000 0.000 0.203 7 K C 0.291 177.070 176.600 0.298 0.000 1.048 7 K CA 0.892 57.263 56.287 0.140 0.000 0.954 7 K CB 0.409 32.983 32.500 0.124 0.000 0.737 7 K HN 0.840 nan 8.250 nan 0.000 0.444 8 W N -1.710 119.692 121.300 0.170 0.000 3.153 8 W HA 0.451 5.111 4.660 0.000 0.000 0.316 8 W C -2.168 174.494 176.519 0.239 0.000 1.255 8 W CA -1.169 56.277 57.345 0.168 0.000 1.192 8 W CB 0.236 29.777 29.460 0.136 0.000 1.400 8 W HN -0.132 nan 8.180 nan 0.000 0.568 9 F N 3.141 123.315 119.950 0.374 0.000 2.605 9 F HA 0.300 4.827 4.527 0.000 0.000 0.320 9 F C -0.828 175.108 175.800 0.228 0.000 1.159 9 F CA -0.645 57.444 58.000 0.148 0.000 0.999 9 F CB 1.563 40.554 39.000 -0.014 0.000 1.258 9 F HN 0.379 nan 8.300 nan 0.000 0.464 10 N N 5.512 124.036 118.700 -0.292 0.000 2.437 10 N HA 0.060 4.800 4.740 0.000 0.000 0.243 10 N C 0.486 175.808 175.510 -0.313 0.000 1.041 10 N CA 0.257 53.167 53.050 -0.232 0.000 0.940 10 N CB 0.533 38.824 38.487 -0.328 0.000 1.133 10 N HN 0.954 nan 8.380 nan 0.000 0.506 11 N N 2.960 121.671 118.700 0.017 0.000 2.166 11 N HA -0.145 4.595 4.740 0.000 0.000 0.186 11 N C 0.398 175.937 175.510 0.048 0.000 1.019 11 N CA 0.979 54.118 53.050 0.148 0.000 0.856 11 N CB 0.427 39.033 38.487 0.199 0.000 0.993 11 N HN 0.495 nan 8.380 nan 0.000 0.426 12 E N 1.074 121.267 120.200 -0.011 0.000 2.072 12 E HA -0.113 4.237 4.350 0.000 0.000 0.191 12 E C 1.625 178.198 176.600 -0.045 0.000 0.985 12 E CA 1.116 57.510 56.400 -0.011 0.000 0.801 12 E CB -0.100 29.593 29.700 -0.011 0.000 0.750 12 E HN 0.487 nan 8.360 nan 0.000 0.452 13 K N -0.891 119.430 120.400 -0.131 0.000 2.361 13 K HA 0.156 4.476 4.320 0.000 0.000 0.196 13 K C 0.924 177.486 176.600 -0.064 0.000 1.039 13 K CA 0.589 56.824 56.287 -0.086 0.000 1.001 13 K CB 0.514 32.921 32.500 -0.156 0.000 0.795 13 K HN 0.183 nan 8.250 nan 0.000 0.495 14 G N 1.895 110.546 108.800 -0.249 0.000 2.182 14 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 14 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 14 G C -0.429 174.338 174.900 -0.222 0.000 1.042 14 G CA 0.632 45.656 45.100 -0.126 0.000 0.775 14 G HN 0.423 nan 8.290 nan 0.000 0.501 15 Y N -2.893 116.927 120.300 -0.800 0.000 2.638 15 Y HA 0.831 5.381 4.550 0.000 0.000 0.335 15 Y C 0.372 175.574 175.900 -1.164 0.000 1.155 15 Y CA -0.956 56.655 58.100 -0.814 0.000 1.046 15 Y CB 0.881 39.200 38.460 -0.235 0.000 1.303 15 Y HN 1.089 nan 8.280 nan 0.000 0.460 16 G N 0.328 108.689 108.800 -0.732 0.000 2.494 16 G HA2 0.554 4.514 3.960 0.000 0.000 0.308 16 G HA3 0.554 4.514 3.960 0.000 0.000 0.308 16 G C -2.496 171.713 174.900 -1.152 0.000 1.263 16 G CA -1.049 43.505 45.100 -0.910 0.000 0.840 16 G HN 0.545 nan 8.290 nan 0.000 0.479 17 F N -0.141 119.300 119.950 -0.848 0.000 2.551 17 F HA 0.661 5.188 4.527 0.000 0.000 0.316 17 F C 0.166 175.750 175.800 -0.360 0.000 1.089 17 F CA -0.644 57.032 58.000 -0.541 0.000 0.915 17 F CB 2.398 41.093 39.000 -0.508 0.000 1.186 17 F HN 0.180 nan 8.300 nan 0.000 0.456 18 I N 2.496 122.982 120.570 -0.140 0.000 2.321 18 I HA 0.252 4.422 4.170 0.000 0.000 0.291 18 I C -0.283 175.796 176.117 -0.063 0.000 0.998 18 I CA -0.611 60.579 61.300 -0.183 0.000 1.227 18 I CB 1.319 39.032 38.000 -0.479 0.000 1.368 18 I HN 0.624 nan 8.210 nan 0.000 0.466 19 E N 6.528 126.727 120.200 -0.002 0.000 2.249 19 E HA 0.497 4.847 4.350 0.000 0.000 0.280 19 E C -1.340 175.301 176.600 0.068 0.000 1.016 19 E CA -0.707 55.719 56.400 0.044 0.000 0.830 19 E CB 1.879 31.614 29.700 0.058 0.000 1.081 19 E HN 0.268 nan 8.360 nan 0.000 0.395 20 V N 3.244 123.215 119.914 0.095 0.000 2.417 20 V HA 0.132 4.253 4.120 0.000 0.000 0.291 20 V C 0.139 176.288 176.094 0.093 0.000 1.024 20 V CA -0.792 61.588 62.300 0.134 0.000 0.861 20 V CB 1.295 33.227 31.823 0.180 0.000 0.985 20 V HN 0.836 nan 8.190 nan 0.000 0.436 21 E N 3.321 123.569 120.200 0.080 0.000 2.417 21 E HA 0.299 4.649 4.350 0.000 0.000 0.261 21 E C 1.219 177.850 176.600 0.052 0.000 1.000 21 E CA 0.999 57.433 56.400 0.057 0.000 0.919 21 E CB 0.412 30.140 29.700 0.047 0.000 0.955 21 E HN 1.088 nan 8.360 nan 0.000 0.455 22 G N 2.777 111.604 108.800 0.045 0.000 2.148 22 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 22 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 22 G C 0.258 175.185 174.900 0.044 0.000 0.981 22 G CA 0.081 45.204 45.100 0.039 0.000 0.670 22 G HN 0.914 nan 8.290 nan 0.000 0.528 23 G N -1.334 107.500 108.800 0.056 0.000 2.921 23 G HA2 0.707 4.667 3.960 0.000 0.000 0.291 23 G HA3 0.707 4.667 3.960 0.000 0.000 0.291 23 G C -0.285 174.654 174.900 0.065 0.000 1.370 23 G CA 0.415 45.552 45.100 0.063 0.000 0.847 23 G HN 0.807 nan 8.290 nan 0.000 0.532 24 S N 0.420 116.163 115.700 0.072 0.000 2.580 24 S HA 0.352 4.822 4.470 0.000 0.000 0.274 24 S C -0.339 174.315 174.600 0.090 0.000 1.329 24 S CA -0.475 57.767 58.200 0.070 0.000 1.036 24 S CB 0.951 64.194 63.200 0.072 0.000 0.919 24 S HN 0.468 nan 8.310 nan 0.000 0.515 25 D N 1.241 121.688 120.400 0.078 0.000 2.400 25 D HA 0.248 4.888 4.640 0.000 0.000 0.238 25 D C -0.471 175.944 176.300 0.193 0.000 1.157 25 D CA 0.191 54.258 54.000 0.112 0.000 0.889 25 D CB 0.586 41.415 40.800 0.048 0.000 1.199 25 D HN 0.112 nan 8.370 nan 0.000 0.436 26 V N 2.964 122.977 119.914 0.165 0.000 2.483 26 V HA 0.169 4.289 4.120 0.000 0.000 0.297 26 V C -0.182 175.908 176.094 -0.007 0.000 1.027 26 V CA -1.011 61.339 62.300 0.083 0.000 0.855 26 V CB 1.360 33.096 31.823 -0.144 0.000 0.995 26 V HN 0.380 nan 8.190 nan 0.000 0.424 27 F N 5.643 125.487 119.950 -0.177 0.000 2.563 27 F HA 0.469 4.996 4.527 0.000 0.000 0.363 27 F C 0.013 175.574 175.800 -0.398 0.000 1.123 27 F CA 0.379 58.001 58.000 -0.629 0.000 1.307 27 F CB 0.973 39.704 39.000 -0.448 0.000 1.115 27 F HN 0.328 nan 8.300 nan 0.000 0.592 28 V N 7.246 126.344 119.914 -1.359 0.000 2.569 28 V HA 0.288 4.408 4.120 0.000 0.000 0.301 28 V C -1.259 174.348 176.094 -0.812 0.000 1.044 28 V CA -0.501 61.326 62.300 -0.789 0.000 0.874 28 V CB 1.192 32.757 31.823 -0.430 0.000 1.002 28 V HN 0.902 nan 8.190 nan 0.000 0.424 29 H N 5.792 124.538 119.070 -0.540 0.000 2.472 29 H HA 0.258 4.814 4.556 0.000 0.000 0.335 29 H C 0.915 176.193 175.328 -0.083 0.000 1.136 29 H CA 0.195 56.093 56.048 -0.250 0.000 1.264 29 H CB 1.740 31.425 29.762 -0.129 0.000 1.486 29 H HN 0.821 nan 8.280 nan 0.000 0.517 30 F N 2.207 121.899 119.950 -0.431 0.000 2.236 30 F HA -0.211 4.316 4.527 0.000 0.000 0.302 30 F C 2.035 177.756 175.800 -0.131 0.000 1.073 30 F CA 1.386 59.262 58.000 -0.206 0.000 1.336 30 F CB -1.178 37.691 39.000 -0.217 0.000 1.040 30 F HN 0.465 nan 8.300 nan 0.000 0.507 31 T N -1.916 112.189 114.554 -0.749 0.000 2.977 31 T HA 0.103 4.453 4.350 0.000 0.000 0.271 31 T C 1.821 176.449 174.700 -0.119 0.000 1.105 31 T CA 0.774 62.637 62.100 -0.394 0.000 1.116 31 T CB -0.735 67.958 68.868 -0.293 0.000 0.878 31 T HN 0.464 nan 8.240 nan 0.000 0.509 32 A N 0.733 123.504 122.820 -0.081 0.000 2.195 32 A HA 0.460 4.781 4.320 0.000 0.000 0.210 32 A C 0.979 178.541 177.584 -0.035 0.000 1.165 32 A CA -0.375 51.637 52.037 -0.042 0.000 0.806 32 A CB -0.352 18.627 19.000 -0.034 0.000 0.847 32 A HN 0.607 nan 8.150 nan 0.000 0.482 33 I N 1.801 122.346 120.570 -0.042 0.000 2.533 33 I HA 0.039 4.209 4.170 0.000 0.000 0.284 33 I C 0.049 176.151 176.117 -0.026 0.000 1.109 33 I CA -0.255 61.018 61.300 -0.046 0.000 1.412 33 I CB 0.628 38.584 38.000 -0.074 0.000 1.396 33 I HN 0.302 nan 8.210 nan 0.000 0.543 34 Q N 4.401 124.187 119.800 -0.023 0.000 2.256 34 Q HA 0.683 5.024 4.340 0.000 0.000 0.232 34 Q C 0.388 176.380 176.000 -0.013 0.000 0.965 34 Q CA -0.241 55.555 55.803 -0.012 0.000 0.908 34 Q CB 1.684 30.418 28.738 -0.006 0.000 1.209 34 Q HN 0.928 nan 8.270 nan 0.000 0.489 35 G N 0.878 109.675 108.800 -0.005 0.000 2.541 35 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 35 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 35 G C -1.256 173.646 174.900 0.003 0.000 1.286 35 G CA -0.814 44.285 45.100 -0.002 0.000 0.894 35 G HN 0.414 nan 8.290 nan 0.000 0.575 36 E N -0.544 119.661 120.200 0.008 0.000 2.254 36 E HA 0.749 5.099 4.350 0.000 0.000 0.261 36 E C 0.731 177.345 176.600 0.023 0.000 1.051 36 E CA 0.691 57.100 56.400 0.015 0.000 0.902 36 E CB 1.147 30.855 29.700 0.014 0.000 1.168 36 E HN 2.348 nan 8.360 nan 0.000 0.423 37 G N -0.084 108.739 108.800 0.039 0.000 2.629 37 G HA2 -0.158 3.803 3.960 0.000 0.000 0.686 37 G HA3 -0.158 3.803 3.960 0.000 0.000 0.686 37 G C -1.053 173.903 174.900 0.093 0.000 1.232 37 G CA -0.868 44.273 45.100 0.069 0.000 0.803 37 G HN 0.396 nan 8.290 nan 0.000 0.638 38 F N 1.802 121.737 119.950 -0.025 0.000 2.578 38 F HA 0.478 5.005 4.527 0.000 0.000 0.376 38 F C 1.095 176.872 175.800 -0.039 0.000 1.085 38 F CA -0.182 57.797 58.000 -0.035 0.000 1.260 38 F CB 0.712 39.687 39.000 -0.042 0.000 1.095 38 F HN 0.253 nan 8.300 nan 0.000 0.573 39 K N 5.312 125.366 120.400 -0.577 0.000 2.228 39 K HA 0.203 4.523 4.320 0.000 0.000 0.284 39 K C -0.096 176.327 176.600 -0.295 0.000 1.088 39 K CA -0.006 56.090 56.287 -0.319 0.000 0.941 39 K CB 0.322 32.738 32.500 -0.141 0.000 1.158 39 K HN 0.751 nan 8.250 nan 0.000 0.438 40 T N 1.977 116.452 114.554 -0.132 0.000 2.769 40 T HA 0.710 5.060 4.350 0.000 0.000 0.306 40 T C -1.674 172.777 174.700 -0.416 0.000 1.400 40 T CA -0.675 61.332 62.100 -0.156 0.000 1.007 40 T CB 0.981 69.982 68.868 0.221 0.000 1.392 40 T HN 0.369 nan 8.240 nan 0.000 0.500 41 L N 1.864 122.663 121.223 -0.707 0.000 2.466 41 L HA 0.610 4.950 4.340 0.000 0.000 0.258 41 L C -0.782 175.932 176.870 -0.260 0.000 0.973 41 L CA -1.055 53.462 54.840 -0.539 0.000 0.826 41 L CB 2.375 43.941 42.059 -0.821 0.000 1.372 41 L HN 0.541 nan 8.230 nan 0.000 0.409 42 E N 1.674 121.810 120.200 -0.107 0.000 2.214 42 E HA 0.192 4.542 4.350 0.000 0.000 0.274 42 E C -0.699 175.920 176.600 0.031 0.000 0.977 42 E CA -0.568 55.834 56.400 0.003 0.000 0.827 42 E CB 2.092 31.794 29.700 0.004 0.000 1.130 42 E HN 0.550 nan 8.360 nan 0.000 0.394 43 E N 0.309 120.565 120.200 0.094 0.000 2.467 43 E HA 0.016 4.366 4.350 0.000 0.000 0.264 43 E C 0.674 177.311 176.600 0.062 0.000 1.020 43 E CA 0.960 57.424 56.400 0.106 0.000 0.945 43 E CB 0.161 29.945 29.700 0.140 0.000 0.942 43 E HN 0.679 nan 8.360 nan 0.000 0.449 44 G N 2.775 111.609 108.800 0.056 0.000 2.234 44 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 44 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 44 G C 0.267 175.180 174.900 0.021 0.000 0.987 44 G CA 0.551 45.675 45.100 0.039 0.000 0.625 44 G HN 0.694 nan 8.290 nan 0.000 0.532 45 Q N 1.333 121.136 119.800 0.006 0.000 2.311 45 Q HA 0.483 4.823 4.340 0.000 0.000 0.272 45 Q C 0.352 176.350 176.000 -0.003 0.000 1.012 45 Q CA 0.333 56.130 55.803 -0.011 0.000 0.891 45 Q CB 0.593 29.304 28.738 -0.045 0.000 1.201 45 Q HN 0.564 nan 8.270 nan 0.000 0.391 46 E N 2.665 122.869 120.200 0.007 0.000 2.316 46 E HA 0.423 4.773 4.350 0.000 0.000 0.275 46 E C -1.085 175.529 176.600 0.024 0.000 1.029 46 E CA -0.507 55.907 56.400 0.023 0.000 0.871 46 E CB 0.566 30.280 29.700 0.023 0.000 1.022 46 E HN 0.453 nan 8.360 nan 0.000 0.418 47 V N 1.325 121.273 119.914 0.057 0.000 3.078 47 V HA 0.759 4.879 4.120 0.000 0.000 0.311 47 V C -0.479 175.710 176.094 0.159 0.000 1.138 47 V CA -0.629 61.718 62.300 0.078 0.000 1.007 47 V CB 1.688 33.543 31.823 0.053 0.000 1.045 47 V HN 0.733 nan 8.190 nan 0.000 0.432 48 S N 1.958 117.740 115.700 0.137 0.000 2.537 48 S HA 0.982 5.452 4.470 0.000 0.000 0.301 48 S C -0.800 173.924 174.600 0.207 0.000 1.092 48 S CA -0.541 57.721 58.200 0.103 0.000 1.048 48 S CB 1.504 64.710 63.200 0.009 0.000 1.053 48 S HN 2.020 nan 8.310 nan 0.000 0.501 49 F N -1.730 118.208 119.950 -0.020 0.000 2.719 49 F HA 0.716 5.243 4.527 0.000 0.000 0.309 49 F C -1.109 174.683 175.800 -0.013 0.000 1.138 49 F CA -1.061 56.926 58.000 -0.022 0.000 0.943 49 F CB 0.710 39.693 39.000 -0.028 0.000 1.304 49 F HN 0.578 nan 8.300 nan 0.000 0.445 50 E N 1.622 121.871 120.200 0.081 0.000 2.222 50 E HA 0.704 5.054 4.350 0.000 0.000 0.267 50 E C -1.143 175.572 176.600 0.190 0.000 0.963 50 E CA -1.072 55.344 56.400 0.026 0.000 0.837 50 E CB 2.701 32.414 29.700 0.023 0.000 1.183 50 E HN 0.576 nan 8.360 nan 0.000 0.403 51 I N 2.159 122.808 120.570 0.131 0.000 2.433 51 I HA 0.351 4.522 4.170 0.000 0.000 0.292 51 I C -0.348 175.820 176.117 0.086 0.000 1.001 51 I CA -0.970 60.427 61.300 0.162 0.000 1.119 51 I CB 1.520 39.628 38.000 0.180 0.000 1.289 51 I HN 0.247 nan 8.210 nan 0.000 0.438 52 V N 2.406 122.366 119.914 0.076 0.000 3.074 52 V HA 0.591 4.712 4.120 0.000 0.000 0.314 52 V C -0.894 175.223 176.094 0.039 0.000 1.117 52 V CA -0.735 61.591 62.300 0.044 0.000 1.014 52 V CB 1.979 33.820 31.823 0.029 0.000 1.057 52 V HN 0.769 nan 8.190 nan 0.000 0.438 53 Q N 1.092 120.905 119.800 0.022 0.000 2.357 53 Q HA 0.670 5.010 4.340 0.000 0.000 0.266 53 Q C 0.119 176.117 176.000 -0.002 0.000 1.021 53 Q CA -0.088 55.723 55.803 0.013 0.000 0.784 53 Q CB 1.933 30.678 28.738 0.012 0.000 1.243 53 Q HN 1.150 nan 8.270 nan 0.000 0.465 54 G N 1.027 109.820 108.800 -0.013 0.000 2.828 54 G HA2 0.079 4.039 3.960 0.000 0.000 0.244 54 G HA3 0.079 4.039 3.960 0.000 0.000 0.244 54 G C 0.445 175.321 174.900 -0.039 0.000 1.365 54 G CA -0.518 44.565 45.100 -0.029 0.000 1.041 54 G HN 0.824 nan 8.290 nan 0.000 0.560 55 N N -1.399 117.271 118.700 -0.051 0.000 2.396 55 N HA -0.061 4.679 4.740 0.000 0.000 0.180 55 N C 1.493 176.963 175.510 -0.066 0.000 1.028 55 N CA 0.507 53.526 53.050 -0.052 0.000 0.893 55 N CB 0.143 38.598 38.487 -0.053 0.000 0.967 55 N HN 0.175 nan 8.380 nan 0.000 0.440 56 R N 0.249 120.696 120.500 -0.089 0.000 2.359 56 R HA 0.285 4.625 4.340 0.000 0.000 0.231 56 R C 0.725 176.963 176.300 -0.102 0.000 0.913 56 R CA 0.581 56.610 56.100 -0.119 0.000 1.075 56 R CB 0.314 30.498 30.300 -0.193 0.000 1.087 56 R HN 0.394 nan 8.270 nan 0.000 0.515 57 G N 1.901 110.665 108.800 -0.061 0.000 2.466 57 G HA2 -0.178 3.782 3.960 0.000 0.000 0.316 57 G HA3 -0.178 3.782 3.960 0.000 0.000 0.316 57 G C -2.873 172.022 174.900 -0.008 0.000 1.270 57 G CA -1.111 43.970 45.100 -0.032 0.000 0.982 57 G HN -0.035 nan 8.290 nan 0.000 0.506 58 P HA 0.369 nan 4.420 nan 0.000 0.271 58 P C -0.363 176.989 177.300 0.086 0.000 1.216 58 P CA 0.369 63.503 63.100 0.056 0.000 0.776 58 P CB 1.110 32.854 31.700 0.073 0.000 0.881 59 Q N 0.975 120.834 119.800 0.097 0.000 2.575 59 Q HA 0.727 5.067 4.340 0.000 0.000 0.290 59 Q C -1.553 174.498 176.000 0.086 0.000 0.963 59 Q CA -1.314 54.568 55.803 0.131 0.000 0.783 59 Q CB 1.163 30.019 28.738 0.196 0.000 1.467 59 Q HN 0.365 nan 8.270 nan 0.000 0.402 60 A N 0.629 123.461 122.820 0.019 0.000 2.371 60 A HA 0.769 5.089 4.320 0.000 0.000 0.257 60 A C -0.431 177.183 177.584 0.050 0.000 1.089 60 A CA 0.309 52.365 52.037 0.033 0.000 0.794 60 A CB 0.498 19.419 19.000 -0.131 0.000 1.029 60 A HN 0.896 nan 8.150 nan 0.000 0.488 61 A N 1.329 124.208 122.820 0.098 0.000 2.454 61 A HA 0.682 5.002 4.320 0.000 0.000 0.302 61 A C 0.286 177.912 177.584 0.069 0.000 1.079 61 A CA -0.170 51.902 52.037 0.058 0.000 0.731 61 A CB 0.446 19.473 19.000 0.044 0.000 1.299 61 A HN 1.557 nan 8.150 nan 0.000 0.413 62 N N -0.015 118.706 118.700 0.035 0.000 2.696 62 N HA -0.132 4.609 4.740 0.000 0.000 0.256 62 N C -0.812 174.730 175.510 0.055 0.000 1.031 62 N CA 0.189 53.258 53.050 0.032 0.000 0.730 62 N CB -0.637 37.865 38.487 0.026 0.000 0.894 62 N HN 0.485 nan 8.380 nan 0.000 0.544 63 V N 1.839 121.777 119.914 0.040 0.000 2.408 63 V HA 0.274 4.394 4.120 0.000 0.000 0.267 63 V C 0.663 176.765 176.094 0.012 0.000 1.047 63 V CA 0.158 62.486 62.300 0.045 0.000 0.937 63 V CB 1.446 33.261 31.823 -0.015 0.000 0.999 63 V HN 0.240 nan 8.190 nan 0.000 0.472 64 T N 5.479 120.050 114.554 0.029 0.000 2.824 64 T HA 0.369 4.719 4.350 0.000 0.000 0.282 64 T C -0.173 174.529 174.700 0.004 0.000 0.993 64 T CA -0.798 61.306 62.100 0.006 0.000 0.967 64 T CB 1.210 70.082 68.868 0.008 0.000 0.960 64 T HN 0.558 nan 8.240 nan 0.000 0.441 65 K N 3.146 123.535 120.400 -0.017 0.000 2.416 65 K HA 0.230 4.550 4.320 0.000 0.000 0.283 65 K C 0.271 176.868 176.600 -0.006 0.000 1.037 65 K CA -0.228 56.047 56.287 -0.020 0.000 0.995 65 K CB 0.540 33.019 32.500 -0.035 0.000 0.938 65 K HN 0.469 nan 8.250 nan 0.000 0.475 66 E N 1.156 121.358 120.200 0.002 0.000 2.244 66 E HA 0.422 4.772 4.350 0.000 0.000 0.266 66 E C -0.567 176.035 176.600 0.004 0.000 0.914 66 E CA -0.767 55.636 56.400 0.005 0.000 0.794 66 E CB 2.090 31.797 29.700 0.012 0.000 1.210 66 E HN 0.632 nan 8.360 nan 0.000 0.414 67 A N 0.000 122.822 122.820 0.003 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.039 52.037 0.003 0.000 0.836 67 A CB 0.000 19.001 19.000 0.001 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486