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 1nr4_1_A DATA FIRST_RESID 2 DATA SEQUENCE RGTNVGREcc LEYFKGAIPL RKLKTWYQTS EDcSRDAIVF VTVQGRAIcS DATA SEQUENCE DPNNKRVKNA VKYLQSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.295 176.300 -0.008 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 G N 1.346 110.142 108.800 -0.006 0.000 2.153 3 G HA2 -0.343 4.134 3.960 0.863 0.000 0.252 3 G HA3 -0.343 4.134 3.960 0.863 0.000 0.252 3 G C 0.186 175.086 174.900 -0.001 0.000 0.994 3 G CA 1.089 46.188 45.100 -0.001 0.000 0.698 3 G HN 0.611 nan 8.290 nan 0.000 0.521 4 T N -3.928 110.625 114.554 -0.003 0.000 2.887 4 T HA 0.600 5.468 4.350 0.863 0.000 0.292 4 T C 0.876 175.575 174.700 -0.002 0.000 1.087 4 T CA -0.077 62.022 62.100 -0.002 0.000 1.009 4 T CB 1.547 70.413 68.868 -0.004 0.000 1.203 4 T HN -0.103 nan 8.240 nan 0.000 0.518 5 N N -0.033 118.667 118.700 -0.001 0.000 2.459 5 N HA 0.013 5.271 4.740 0.863 0.000 0.181 5 N C 0.386 175.894 175.510 -0.002 0.000 1.046 5 N CA 0.317 53.367 53.050 0.000 0.000 0.904 5 N CB -0.003 38.485 38.487 0.001 0.000 0.964 5 N HN 0.436 nan 8.380 nan 0.000 0.444 6 V N 1.303 121.214 119.914 -0.005 0.000 2.434 6 V HA 0.095 4.733 4.120 0.863 0.000 0.281 6 V C 1.370 177.457 176.094 -0.012 0.000 1.005 6 V CA 0.773 63.069 62.300 -0.008 0.000 1.089 6 V CB 0.082 31.900 31.823 -0.009 0.000 0.978 6 V HN 0.551 nan 8.190 nan 0.000 0.474 7 G N 4.378 113.171 108.800 -0.012 0.000 2.162 7 G HA2 -0.298 4.180 3.960 0.863 0.000 0.260 7 G HA3 -0.298 4.180 3.960 0.863 0.000 0.260 7 G C 0.447 175.337 174.900 -0.017 0.000 0.976 7 G CA 0.382 45.471 45.100 -0.018 0.000 0.655 7 G HN 0.718 nan 8.290 nan 0.000 0.533 8 R N 0.608 121.105 120.500 -0.005 0.000 2.340 8 R HA 0.496 5.354 4.340 0.863 0.000 0.300 8 R C -0.334 175.978 176.300 0.020 0.000 1.069 8 R CA -0.316 55.788 56.100 0.006 0.000 0.984 8 R CB 0.434 30.741 30.300 0.010 0.000 1.003 8 R HN 0.214 nan 8.270 nan 0.000 0.459 9 E N 3.309 123.534 120.200 0.041 0.000 2.156 9 E HA 0.276 5.144 4.350 0.863 0.000 0.279 9 E C -1.447 175.203 176.600 0.083 0.000 0.965 9 E CA -0.419 56.022 56.400 0.069 0.000 0.789 9 E CB 1.118 30.883 29.700 0.107 0.000 1.098 9 E HN 0.573 nan 8.360 nan 0.000 0.397 10 c N 3.322 121.954 118.600 0.055 0.000 2.634 10 c HA 0.485 5.573 4.570 0.863 0.000 0.313 10 c C -0.380 173.721 174.090 0.019 0.000 1.198 10 c CA -0.915 55.436 56.329 0.037 0.000 1.605 10 c CB 1.054 43.573 42.510 0.016 0.000 2.196 10 c HN 0.773 nan 8.230 nan 0.000 0.486 11 c N 2.641 121.239 118.600 -0.003 0.000 2.256 11 c HA 0.188 5.276 4.570 0.863 0.000 0.333 11 c C 1.687 175.717 174.090 -0.100 0.000 1.183 11 c CA -0.212 56.094 56.329 -0.038 0.000 1.692 11 c CB -1.078 41.413 42.510 -0.031 0.000 2.274 11 c HN 0.947 nan 8.230 nan 0.000 0.509 12 L N 3.003 124.182 121.223 -0.075 0.000 2.109 12 L HA 0.096 4.954 4.340 0.863 0.000 0.207 12 L C 0.725 177.502 176.870 -0.154 0.000 1.086 12 L CA 2.209 56.995 54.840 -0.091 0.000 0.760 12 L CB -0.033 41.999 42.059 -0.044 0.000 0.910 12 L HN 0.627 nan 8.230 nan 0.000 0.437 13 E N -1.952 118.159 120.200 -0.149 0.000 2.366 13 E HA 0.239 5.107 4.350 0.863 0.000 0.278 13 E C -1.523 175.015 176.600 -0.104 0.000 0.923 13 E CA -0.592 55.699 56.400 -0.181 0.000 0.761 13 E CB 0.976 30.641 29.700 -0.057 0.000 1.231 13 E HN 0.007 nan 8.360 nan 0.000 0.443 14 Y N 0.443 120.778 120.300 0.057 0.000 2.309 14 Y HA 0.199 5.260 4.550 0.852 0.000 0.327 14 Y C 0.802 176.779 175.900 0.129 0.000 1.172 14 Y CA -0.845 57.310 58.100 0.092 0.000 1.280 14 Y CB 0.663 39.166 38.460 0.071 0.000 1.234 14 Y HN 0.455 nan 8.280 nan 0.000 0.512 15 F N 5.123 125.200 119.950 0.213 0.000 2.538 15 F HA 0.157 5.210 4.527 0.876 0.000 0.371 15 F C 0.090 175.959 175.800 0.115 0.000 1.087 15 F CA -0.830 57.248 58.000 0.131 0.000 1.250 15 F CB 0.330 39.401 39.000 0.119 0.000 1.110 15 F HN 0.385 nan 8.300 nan 0.000 0.570 16 K N 5.686 125.770 120.400 -0.527 0.000 2.206 16 K HA 0.832 5.670 4.320 0.863 0.000 0.264 16 K C -0.213 175.853 176.600 -0.891 0.000 0.967 16 K CA -0.232 55.781 56.287 -0.457 0.000 0.844 16 K CB 1.495 33.841 32.500 -0.257 0.000 1.099 16 K HN 1.062 nan 8.250 nan 0.000 0.441 17 G N 0.887 109.395 108.800 -0.486 0.000 2.371 17 G HA2 0.228 4.706 3.960 0.863 0.000 0.663 17 G HA3 0.228 4.706 3.960 0.863 0.000 0.663 17 G C -1.318 173.580 174.900 -0.005 0.000 1.311 17 G CA -0.631 44.269 45.100 -0.332 0.000 0.985 17 G HN 0.837 nan 8.290 nan 0.000 0.566 18 A N -0.336 122.539 122.820 0.093 0.000 2.409 18 A HA 0.655 5.493 4.320 0.863 0.000 0.262 18 A C 0.715 178.426 177.584 0.211 0.000 1.113 18 A CA -0.153 51.951 52.037 0.113 0.000 0.790 18 A CB -0.070 18.958 19.000 0.046 0.000 1.046 18 A HN 1.093 nan 8.150 nan 0.000 0.496 19 I N 4.517 125.149 120.570 0.102 0.000 2.587 19 I HA 0.128 4.816 4.170 0.863 0.000 0.284 19 I C -1.433 174.632 176.117 -0.086 0.000 1.134 19 I CA -1.104 60.178 61.300 -0.029 0.000 1.410 19 I CB 0.806 38.700 38.000 -0.175 0.000 1.392 19 I HN 0.494 nan 8.210 nan 0.000 0.545 20 P HA 0.040 nan 4.420 nan 0.000 0.256 20 P C 0.683 177.910 177.300 -0.121 0.000 1.688 20 P CA -0.214 62.833 63.100 -0.088 0.000 1.162 20 P CB 0.682 32.338 31.700 -0.073 0.000 1.870 21 L N 4.036 125.169 121.223 -0.150 0.000 2.013 21 L HA -0.219 4.638 4.340 0.863 0.000 0.212 21 L C 2.707 179.511 176.870 -0.109 0.000 1.073 21 L CA 1.993 56.716 54.840 -0.195 0.000 0.753 21 L CB -0.560 41.319 42.059 -0.301 0.000 0.890 21 L HN 0.215 nan 8.230 nan 0.000 0.432 22 R N -0.817 119.629 120.500 -0.090 0.000 2.193 22 R HA -0.168 4.690 4.340 0.863 0.000 0.229 22 R C 1.875 178.196 176.300 0.035 0.000 1.110 22 R CA 1.559 57.650 56.100 -0.016 0.000 0.988 22 R CB -0.604 29.681 30.300 -0.025 0.000 0.871 22 R HN 0.310 nan 8.270 nan 0.000 0.458 23 K N 0.837 121.242 120.400 0.007 0.000 2.400 23 K HA 0.172 5.010 4.320 0.863 0.000 0.194 23 K C 0.164 176.786 176.600 0.036 0.000 1.033 23 K CA 0.020 56.315 56.287 0.014 0.000 1.021 23 K CB 0.147 32.639 32.500 -0.014 0.000 0.808 23 K HN 0.145 nan 8.250 nan 0.000 0.505 24 L N 1.607 122.864 121.223 0.055 0.000 2.410 24 L HA 0.069 4.927 4.340 0.863 0.000 0.273 24 L C 1.364 178.309 176.870 0.125 0.000 1.152 24 L CA 0.145 55.038 54.840 0.089 0.000 0.855 24 L CB 0.650 42.751 42.059 0.071 0.000 1.129 24 L HN 0.051 nan 8.230 nan 0.000 0.463 25 K N 0.999 121.477 120.400 0.130 0.000 2.325 25 K HA 0.148 4.986 4.320 0.863 0.000 0.203 25 K C 0.590 177.269 176.600 0.132 0.000 1.128 25 K CA 0.350 56.699 56.287 0.103 0.000 0.931 25 K CB 0.930 33.477 32.500 0.078 0.000 1.125 25 K HN 0.695 nan 8.250 nan 0.000 0.487 26 T N -0.822 113.852 114.554 0.200 0.000 2.645 26 T HA 0.495 5.363 4.350 0.863 0.000 0.300 26 T C -2.244 172.701 174.700 0.408 0.000 1.210 26 T CA -0.800 61.449 62.100 0.247 0.000 1.034 26 T CB 1.049 69.974 68.868 0.095 0.000 1.537 26 T HN 0.364 nan 8.240 nan 0.000 0.492 27 W N 1.426 122.798 121.300 0.119 0.000 3.137 27 W HA 0.668 5.845 4.660 0.862 0.000 0.324 27 W C -2.524 174.035 176.519 0.067 0.000 1.253 27 W CA -1.389 55.955 57.345 -0.002 0.000 1.183 27 W CB 0.140 29.520 29.460 -0.133 0.000 1.424 27 W HN 0.866 nan 8.180 nan 0.000 0.566 28 Y N -0.338 119.886 120.300 -0.126 0.000 2.625 28 Y HA 0.589 5.132 4.550 -0.010 0.000 0.338 28 Y C -1.285 174.626 175.900 0.018 0.000 1.123 28 Y CA -1.600 56.308 58.100 -0.320 0.000 1.046 28 Y CB 1.529 39.826 38.460 -0.271 0.000 1.299 28 Y HN 0.595 nan 8.280 nan 0.000 0.464 29 Q N 2.351 122.230 119.800 0.131 0.000 2.278 29 Q HA 0.454 5.311 4.340 0.863 0.000 0.257 29 Q C -0.408 175.691 176.000 0.166 0.000 0.928 29 Q CA -0.756 55.123 55.803 0.127 0.000 0.932 29 Q CB 1.439 30.297 28.738 0.201 0.000 1.221 29 Q HN 0.919 nan 8.270 nan 0.000 0.434 30 T N 0.765 115.371 114.554 0.085 0.000 2.766 30 T HA 0.117 4.985 4.350 0.863 0.000 0.295 30 T C 0.534 175.302 174.700 0.113 0.000 1.024 30 T CA -0.653 61.542 62.100 0.158 0.000 1.018 30 T CB 1.190 70.115 68.868 0.095 0.000 1.002 30 T HN 0.579 nan 8.240 nan 0.000 0.532 31 S N 0.926 116.684 115.700 0.097 0.000 2.558 31 S HA -0.040 4.947 4.470 0.863 0.000 0.293 31 S C 1.663 176.293 174.600 0.051 0.000 1.292 31 S CA -0.119 58.118 58.200 0.060 0.000 1.063 31 S CB 0.068 63.294 63.200 0.044 0.000 0.831 31 S HN 0.903 nan 8.310 nan 0.000 0.499 32 E N 3.204 123.430 120.200 0.043 0.000 2.333 32 E HA -0.189 4.678 4.350 0.863 0.000 0.198 32 E C 0.432 177.049 176.600 0.029 0.000 1.007 32 E CA 1.333 57.755 56.400 0.037 0.000 0.845 32 E CB -0.332 29.388 29.700 0.033 0.000 0.766 32 E HN 0.719 nan 8.360 nan 0.000 0.507 33 D N 0.576 120.991 120.400 0.025 0.000 2.347 33 D HA 0.020 5.178 4.640 0.863 0.000 0.215 33 D C 0.290 176.601 176.300 0.018 0.000 0.976 33 D CA 0.154 54.166 54.000 0.019 0.000 0.884 33 D CB -0.261 40.548 40.800 0.015 0.000 0.915 33 D HN 0.172 nan 8.370 nan 0.000 0.526 34 c N 0.508 119.122 118.600 0.023 0.000 2.689 34 c HA 0.064 5.152 4.570 0.863 0.000 0.409 34 c C 2.448 176.544 174.090 0.010 0.000 1.293 34 c CA -0.313 56.025 56.329 0.016 0.000 2.136 34 c CB 0.959 43.483 42.510 0.023 0.000 2.719 34 c HN 0.235 nan 8.230 nan 0.000 0.644 35 S N 1.133 116.832 115.700 -0.002 0.000 2.365 35 S HA -0.092 4.896 4.470 0.863 0.000 0.225 35 S C 0.891 175.487 174.600 -0.006 0.000 1.039 35 S CA 1.381 59.576 58.200 -0.008 0.000 1.033 35 S CB -0.059 63.129 63.200 -0.021 0.000 0.887 35 S HN 0.734 nan 8.310 nan 0.000 0.447 36 R N 1.646 122.132 120.500 -0.024 0.000 2.312 36 R HA 0.290 5.148 4.340 0.863 0.000 0.311 36 R C -1.068 175.264 176.300 0.053 0.000 1.004 36 R CA -0.591 55.502 56.100 -0.011 0.000 0.902 36 R CB 0.797 31.000 30.300 -0.162 0.000 1.073 36 R HN 0.218 nan 8.270 nan 0.000 0.457 37 D N 1.749 122.213 120.400 0.107 0.000 2.417 37 D HA 0.271 5.429 4.640 0.863 0.000 0.250 37 D C -1.051 175.367 176.300 0.195 0.000 1.166 37 D CA 0.477 54.549 54.000 0.119 0.000 0.881 37 D CB 0.921 41.779 40.800 0.098 0.000 1.164 37 D HN 0.594 nan 8.370 nan 0.000 0.467 38 A N 4.075 126.975 122.820 0.134 0.000 2.549 38 A HA 0.579 5.416 4.320 0.863 0.000 0.297 38 A C -1.275 176.303 177.584 -0.009 0.000 1.061 38 A CA -0.759 51.364 52.037 0.143 0.000 0.690 38 A CB 1.249 20.350 19.000 0.168 0.000 1.287 38 A HN 0.449 nan 8.150 nan 0.000 0.402 39 I N 2.114 122.626 120.570 -0.097 0.000 2.378 39 I HA 0.386 5.074 4.170 0.863 0.000 0.291 39 I C -0.493 175.377 176.117 -0.412 0.000 0.992 39 I CA -0.600 60.540 61.300 -0.267 0.000 1.154 39 I CB 1.410 39.173 38.000 -0.396 0.000 1.315 39 I HN 0.312 nan 8.210 nan 0.000 0.448 40 V N 7.169 126.730 119.914 -0.589 0.000 2.350 40 V HA 0.352 4.990 4.120 0.863 0.000 0.276 40 V C -0.157 175.672 176.094 -0.441 0.000 1.028 40 V CA -0.512 61.475 62.300 -0.522 0.000 0.860 40 V CB 0.982 32.356 31.823 -0.750 0.000 0.990 40 V HN 0.351 nan 8.190 nan 0.000 0.453 41 F N 3.686 123.625 119.950 -0.018 0.000 2.396 41 F HA 0.504 5.556 4.527 0.874 0.000 0.343 41 F C 0.338 176.161 175.800 0.039 0.000 1.104 41 F CA -0.574 57.458 58.000 0.054 0.000 1.161 41 F CB 1.406 40.422 39.000 0.026 0.000 1.146 41 F HN 0.175 nan 8.300 nan 0.000 0.522 42 V N 2.110 122.188 119.914 0.274 0.000 2.398 42 V HA 0.331 4.968 4.120 0.863 0.000 0.286 42 V C 0.236 176.417 176.094 0.145 0.000 1.026 42 V CA -0.922 61.483 62.300 0.174 0.000 0.868 42 V CB 1.421 33.338 31.823 0.156 0.000 0.982 42 V HN 0.894 nan 8.190 nan 0.000 0.443 43 T N 1.612 116.217 114.554 0.086 0.000 2.816 43 T HA 0.297 5.165 4.350 0.863 0.000 0.282 43 T C 1.224 175.955 174.700 0.051 0.000 0.993 43 T CA -0.385 61.748 62.100 0.054 0.000 0.994 43 T CB 1.429 70.305 68.868 0.013 0.000 1.025 43 T HN 0.186 nan 8.240 nan 0.000 0.529 44 V N 1.686 121.625 119.914 0.042 0.000 2.469 44 V HA -0.154 4.484 4.120 0.863 0.000 0.251 44 V C 2.626 178.737 176.094 0.027 0.000 1.064 44 V CA 1.889 64.211 62.300 0.036 0.000 1.066 44 V CB -0.927 30.916 31.823 0.032 0.000 0.667 44 V HN 0.894 nan 8.190 nan 0.000 0.461 45 Q N -0.403 119.410 119.800 0.022 0.000 2.365 45 Q HA 0.293 5.151 4.340 0.863 0.000 0.203 45 Q C 1.472 177.484 176.000 0.020 0.000 0.929 45 Q CA 0.584 56.398 55.803 0.018 0.000 0.948 45 Q CB 0.588 29.334 28.738 0.014 0.000 1.043 45 Q HN 0.701 nan 8.270 nan 0.000 0.505 46 G N 1.458 110.274 108.800 0.027 0.000 2.132 46 G HA2 -0.265 4.213 3.960 0.863 0.000 0.228 46 G HA3 -0.265 4.213 3.960 0.863 0.000 0.228 46 G C -0.112 174.806 174.900 0.031 0.000 1.000 46 G CA -0.387 44.731 45.100 0.031 0.000 0.693 46 G HN 0.186 nan 8.290 nan 0.000 0.515 47 R N 0.127 120.641 120.500 0.023 0.000 2.459 47 R HA 0.671 5.529 4.340 0.863 0.000 0.281 47 R C 0.410 176.724 176.300 0.023 0.000 1.050 47 R CA 0.400 56.507 56.100 0.013 0.000 1.055 47 R CB 1.134 31.425 30.300 -0.016 0.000 1.045 47 R HN 0.519 nan 8.270 nan 0.000 0.495 48 A N 3.570 126.405 122.820 0.024 0.000 2.337 48 A HA 0.604 5.442 4.320 0.863 0.000 0.329 48 A C -0.532 177.051 177.584 -0.002 0.000 1.146 48 A CA -0.668 51.394 52.037 0.041 0.000 0.800 48 A CB 0.796 19.837 19.000 0.069 0.000 1.220 48 A HN 0.669 nan 8.150 nan 0.000 0.472 49 I N 1.754 122.330 120.570 0.011 0.000 2.439 49 I HA 0.203 4.891 4.170 0.863 0.000 0.283 49 I C -0.743 175.433 176.117 0.097 0.000 1.023 49 I CA -0.365 60.919 61.300 -0.027 0.000 1.100 49 I CB 1.588 39.517 38.000 -0.119 0.000 1.238 49 I HN 0.533 nan 8.210 nan 0.000 0.445 50 c N 4.516 123.207 118.600 0.151 0.000 2.499 50 c HA 0.505 5.592 4.570 0.863 0.000 0.386 50 c C 0.654 174.942 174.090 0.331 0.000 1.293 50 c CA 0.078 56.522 56.329 0.192 0.000 1.884 50 c CB -0.366 42.258 42.510 0.190 0.000 2.509 50 c HN 0.744 nan 8.230 nan 0.000 0.566 51 S N 1.545 117.389 115.700 0.239 0.000 2.569 51 S HA 0.331 5.319 4.470 0.863 0.000 0.280 51 S C -1.058 173.417 174.600 -0.208 0.000 1.111 51 S CA -0.553 57.704 58.200 0.096 0.000 0.887 51 S CB 1.544 64.850 63.200 0.178 0.000 1.095 51 S HN 0.810 nan 8.310 nan 0.000 0.476 52 D N 1.899 121.906 120.400 -0.656 0.000 2.325 52 D HA 0.305 5.463 4.640 0.863 0.000 0.251 52 D C -1.784 174.339 176.300 -0.294 0.000 1.196 52 D CA -2.048 51.476 54.000 -0.793 0.000 0.866 52 D CB 1.354 41.582 40.800 -0.955 0.000 1.101 52 D HN 0.046 nan 8.370 nan 0.000 0.476 53 P HA -0.023 nan 4.420 nan 0.000 0.228 53 P C 0.625 177.874 177.300 -0.085 0.000 1.151 53 P CA 0.505 63.545 63.100 -0.100 0.000 0.770 53 P CB 0.352 32.021 31.700 -0.052 0.000 0.786 54 N N -1.146 117.498 118.700 -0.095 0.000 2.353 54 N HA -0.015 5.243 4.740 0.863 0.000 0.185 54 N C 0.498 175.968 175.510 -0.067 0.000 1.098 54 N CA 0.237 53.248 53.050 -0.064 0.000 0.872 54 N CB -0.373 38.087 38.487 -0.046 0.000 0.970 54 N HN 0.207 nan 8.380 nan 0.000 0.467 55 N N 2.344 120.991 118.700 -0.089 0.000 2.497 55 N HA -0.042 5.216 4.740 0.863 0.000 0.271 55 N C 1.377 176.859 175.510 -0.046 0.000 1.142 55 N CA -0.110 52.897 53.050 -0.071 0.000 0.965 55 N CB 1.045 39.479 38.487 -0.088 0.000 1.077 55 N HN -0.001 nan 8.380 nan 0.000 0.462 56 K N 5.777 126.155 120.400 -0.038 0.000 2.059 56 K HA -0.211 4.627 4.320 0.863 0.000 0.212 56 K C 1.192 177.775 176.600 -0.028 0.000 1.050 56 K CA 1.576 57.844 56.287 -0.032 0.000 0.927 56 K CB -0.520 31.963 32.500 -0.029 0.000 0.714 56 K HN 0.599 nan 8.250 nan 0.000 0.447 57 R N 0.596 121.081 120.500 -0.026 0.000 2.092 57 R HA 0.008 4.866 4.340 0.863 0.000 0.231 57 R C 2.544 178.837 176.300 -0.011 0.000 1.119 57 R CA 1.124 57.207 56.100 -0.028 0.000 0.970 57 R CB -0.374 29.910 30.300 -0.027 0.000 0.864 57 R HN 0.051 nan 8.270 nan 0.000 0.440 58 V N 1.472 121.401 119.914 0.025 0.000 2.307 58 V HA -0.251 4.387 4.120 0.863 0.000 0.245 58 V C 2.072 178.212 176.094 0.076 0.000 1.045 58 V CA 1.724 64.097 62.300 0.122 0.000 1.024 58 V CB -0.375 31.508 31.823 0.099 0.000 0.651 58 V HN 0.282 nan 8.190 nan 0.000 0.449 59 K N 0.292 120.686 120.400 -0.010 0.000 2.103 59 K HA -0.238 4.600 4.320 0.863 0.000 0.207 59 K C 2.059 178.633 176.600 -0.044 0.000 1.048 59 K CA 1.839 58.093 56.287 -0.054 0.000 0.930 59 K CB -0.339 32.128 32.500 -0.055 0.000 0.716 59 K HN 0.475 nan 8.250 nan 0.000 0.444 60 N N 0.890 119.575 118.700 -0.025 0.000 2.120 60 N HA -0.158 5.100 4.740 0.863 0.000 0.188 60 N C 1.593 177.105 175.510 0.003 0.000 1.024 60 N CA 1.522 54.560 53.050 -0.020 0.000 0.852 60 N CB -0.081 38.385 38.487 -0.035 0.000 1.003 60 N HN 0.177 nan 8.380 nan 0.000 0.424 61 A N -0.070 122.745 122.820 -0.008 0.000 1.898 61 A HA -0.039 4.799 4.320 0.863 0.000 0.216 61 A C 2.387 180.027 177.584 0.093 0.000 1.181 61 A CA 1.505 53.538 52.037 -0.007 0.000 0.620 61 A CB -0.865 17.963 19.000 -0.287 0.000 0.819 61 A HN 0.184 nan 8.150 nan 0.000 0.442 62 V N 0.290 120.220 119.914 0.027 0.000 2.332 62 V HA -0.299 4.339 4.120 0.863 0.000 0.248 62 V C 2.456 178.426 176.094 -0.206 0.000 1.055 62 V CA 2.380 64.498 62.300 -0.303 0.000 1.038 62 V CB -0.716 30.694 31.823 -0.687 0.000 0.651 62 V HN 0.532 nan 8.190 nan 0.000 0.450 63 K N -0.911 119.434 120.400 -0.092 0.000 2.063 63 K HA -0.234 4.604 4.320 0.863 0.000 0.208 63 K C 2.212 178.841 176.600 0.049 0.000 1.048 63 K CA 2.046 58.318 56.287 -0.025 0.000 0.928 63 K CB -0.457 32.039 32.500 -0.007 0.000 0.713 63 K HN 0.556 nan 8.250 nan 0.000 0.442 64 Y N 2.097 122.373 120.300 -0.040 0.000 2.053 64 Y 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