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 3b83_1_A DATA FIRST_RESID 0 DATA SEQUENCE MLQPPFNIKV TNITLTTAVV TWQPPILPIE GILVTFGRKN DPSDETTVDL DATA SEQUENCE TSSITSLTLT NLEPNTTYEI RIVARNGQQY SPPVSTTFTT GSLEH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.313 55.300 0.022 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 L N 3.154 124.392 121.223 0.026 0.000 2.346 1 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 1 L C 0.078 176.966 176.870 0.030 0.000 1.006 1 L CA -0.094 54.757 54.840 0.018 0.000 0.817 1 L CB 1.476 43.538 42.059 0.005 0.000 1.272 1 L HN 0.190 nan 8.230 nan 0.000 0.421 2 Q N 4.842 124.661 119.800 0.032 0.000 2.269 2 Q HA 0.200 4.540 4.340 -0.000 0.000 0.300 2 Q C -2.638 173.412 176.000 0.082 0.000 1.070 2 Q CA -1.048 54.788 55.803 0.057 0.000 0.957 2 Q CB 0.002 28.778 28.738 0.065 0.000 1.131 2 Q HN 0.419 nan 8.270 nan 0.000 0.377 3 P HA 0.515 nan 4.420 nan 0.000 0.285 3 P C -2.750 174.721 177.300 0.286 0.000 1.285 3 P CA -2.134 61.056 63.100 0.151 0.000 0.854 3 P CB 1.334 33.108 31.700 0.124 0.000 1.180 4 P HA 0.540 nan 4.420 nan 0.000 0.306 4 P C -0.943 176.615 177.300 0.430 0.000 1.309 4 P CA -0.123 63.107 63.100 0.217 0.000 0.759 4 P CB 0.398 32.130 31.700 0.054 0.000 1.314 5 F N -4.597 115.428 119.950 0.124 0.000 3.031 5 F HA 0.375 4.902 4.527 -0.000 0.000 0.326 5 F C -0.351 175.527 175.800 0.130 0.000 1.143 5 F CA -1.148 56.913 58.000 0.102 0.000 0.871 5 F CB -0.006 39.037 39.000 0.072 0.000 1.377 5 F HN 0.437 nan 8.300 nan 0.000 0.462 6 N N 0.464 119.345 118.700 0.302 0.000 2.740 6 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 6 N C -0.969 174.619 175.510 0.129 0.000 1.062 6 N CA 0.337 53.496 53.050 0.182 0.000 0.704 6 N CB -0.540 38.033 38.487 0.144 0.000 0.968 6 N HN 0.581 nan 8.380 nan 0.000 0.547 7 I N 1.166 121.830 120.570 0.157 0.000 2.533 7 I HA 0.028 4.198 4.170 -0.000 0.000 0.284 7 I C 0.504 176.697 176.117 0.127 0.000 1.109 7 I CA 0.701 62.105 61.300 0.175 0.000 1.412 7 I CB 0.598 38.693 38.000 0.158 0.000 1.396 7 I HN 0.068 nan 8.210 nan 0.000 0.543 8 K N 5.203 125.667 120.400 0.106 0.000 2.371 8 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 8 K C -1.353 175.255 176.600 0.013 0.000 0.934 8 K CA -0.786 55.533 56.287 0.053 0.000 0.798 8 K CB 2.971 35.484 32.500 0.022 0.000 1.204 8 K HN 0.249 nan 8.250 nan 0.000 0.427 9 V N 2.435 122.329 119.914 -0.033 0.000 2.407 9 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 9 V C -0.015 175.979 176.094 -0.166 0.000 1.018 9 V CA -0.609 61.591 62.300 -0.168 0.000 0.842 9 V CB 1.185 32.819 31.823 -0.315 0.000 0.996 9 V HN 1.025 nan 8.190 nan 0.000 0.426 10 T N 0.627 115.080 114.554 -0.169 0.000 2.883 10 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 10 T C 0.302 174.915 174.700 -0.144 0.000 1.041 10 T CA -0.714 61.309 62.100 -0.127 0.000 1.007 10 T CB 1.360 70.176 68.868 -0.087 0.000 1.220 10 T HN 0.519 nan 8.240 nan 0.000 0.552 11 N N 0.227 118.867 118.700 -0.099 0.000 2.710 11 N HA -0.137 4.603 4.740 -0.000 0.000 0.249 11 N C -0.450 174.999 175.510 -0.102 0.000 1.059 11 N CA 0.437 53.434 53.050 -0.088 0.000 0.720 11 N CB -1.426 37.009 38.487 -0.086 0.000 0.983 11 N HN 0.709 nan 8.380 nan 0.000 0.544 12 I N 0.897 121.405 120.570 -0.105 0.000 2.598 12 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 12 I C 1.662 177.762 176.117 -0.028 0.000 1.140 12 I CA 0.346 61.592 61.300 -0.090 0.000 1.420 12 I CB 0.517 38.491 38.000 -0.044 0.000 1.387 12 I HN 0.204 nan 8.210 nan 0.000 0.553 13 T N 2.709 117.252 114.554 -0.018 0.000 2.708 13 T HA 0.446 4.796 4.350 -0.000 0.000 0.256 13 T C 1.031 175.750 174.700 0.032 0.000 0.946 13 T CA -0.798 61.303 62.100 0.002 0.000 1.039 13 T CB 0.609 69.469 68.868 -0.013 0.000 1.557 13 T HN 0.406 nan 8.240 nan 0.000 0.576 14 L N 0.956 122.197 121.223 0.030 0.000 2.141 14 L HA 0.095 4.435 4.340 -0.000 0.000 0.209 14 L C 2.312 179.218 176.870 0.058 0.000 1.094 14 L CA 1.710 56.580 54.840 0.049 0.000 0.763 14 L CB -0.414 41.669 42.059 0.039 0.000 0.908 14 L HN 1.025 nan 8.230 nan 0.000 0.437 15 T N -6.696 107.876 114.554 0.031 0.000 3.262 15 T HA 0.187 4.537 4.350 -0.000 0.000 0.300 15 T C 0.331 175.015 174.700 -0.026 0.000 0.959 15 T CA -0.290 61.821 62.100 0.018 0.000 0.936 15 T CB 0.381 69.262 68.868 0.021 0.000 1.169 15 T HN -0.103 nan 8.240 nan 0.000 0.532 16 T N 1.930 116.463 114.554 -0.034 0.000 2.907 16 T HA 0.852 5.202 4.350 -0.000 0.000 0.292 16 T C -1.297 173.330 174.700 -0.122 0.000 1.043 16 T CA -0.412 61.641 62.100 -0.078 0.000 1.003 16 T CB 1.786 70.616 68.868 -0.064 0.000 1.084 16 T HN 0.659 nan 8.240 nan 0.000 0.483 17 A N 1.566 124.269 122.820 -0.194 0.000 2.555 17 A HA 0.661 4.981 4.320 -0.000 0.000 0.297 17 A C -1.460 175.951 177.584 -0.289 0.000 1.060 17 A CA -0.573 51.270 52.037 -0.323 0.000 0.710 17 A CB 1.183 19.810 19.000 -0.621 0.000 1.282 17 A HN 0.625 nan 8.150 nan 0.000 0.399 18 V N 2.297 122.054 119.914 -0.262 0.000 2.370 18 V HA 0.508 4.628 4.120 -0.000 0.000 0.279 18 V C -0.141 175.846 176.094 -0.178 0.000 1.029 18 V CA -0.431 61.758 62.300 -0.184 0.000 0.870 18 V CB 1.363 33.102 31.823 -0.139 0.000 0.984 18 V HN 0.691 nan 8.190 nan 0.000 0.451 19 V N 4.491 124.351 119.914 -0.091 0.000 2.513 19 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 19 V C 0.130 176.303 176.094 0.132 0.000 1.035 19 V CA -0.184 62.137 62.300 0.035 0.000 0.889 19 V CB 2.101 33.991 31.823 0.111 0.000 0.988 19 V HN 0.977 nan 8.190 nan 0.000 0.440 20 T N 3.825 118.470 114.554 0.151 0.000 2.916 20 T HA 0.702 5.052 4.350 -0.000 0.000 0.305 20 T C -1.135 173.669 174.700 0.173 0.000 1.119 20 T CA -0.531 61.552 62.100 -0.027 0.000 1.008 20 T CB 1.727 70.510 68.868 -0.141 0.000 1.129 20 T HN 0.859 nan 8.240 nan 0.000 0.480 21 W N 0.366 121.616 121.300 -0.083 0.000 2.988 21 W HA 0.751 5.411 4.660 -0.000 0.000 0.355 21 W C -1.592 174.814 176.519 -0.188 0.000 1.233 21 W CA -1.068 56.206 57.345 -0.118 0.000 1.176 21 W CB 0.859 30.263 29.460 -0.093 0.000 1.477 21 W HN 0.221 nan 8.180 nan 0.000 0.582 22 Q N 1.621 121.353 119.800 -0.113 0.000 2.347 22 Q HA 0.422 4.762 4.340 -0.000 0.000 0.262 22 Q C -2.354 173.447 176.000 -0.332 0.000 0.980 22 Q CA -2.111 53.456 55.803 -0.393 0.000 0.867 22 Q CB 1.471 29.730 28.738 -0.799 0.000 1.242 22 Q HN 0.111 nan 8.270 nan 0.000 0.453 23 P HA 0.127 nan 4.420 nan 0.000 0.270 23 P C -2.316 174.973 177.300 -0.018 0.000 1.223 23 P CA -0.935 62.171 63.100 0.010 0.000 0.785 23 P CB -0.066 31.652 31.700 0.031 0.000 0.923 24 P HA 0.063 nan 4.420 nan 0.000 0.269 24 P C 0.906 178.329 177.300 0.206 0.000 1.217 24 P CA 0.281 63.520 63.100 0.233 0.000 0.783 24 P CB 0.260 32.053 31.700 0.154 0.000 0.898 25 I N -0.193 120.519 120.570 0.238 0.000 2.252 25 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 25 I C 1.059 177.231 176.117 0.091 0.000 1.102 25 I CA 1.133 62.527 61.300 0.156 0.000 1.385 25 I CB -0.212 37.858 38.000 0.117 0.000 1.064 25 I HN 0.195 nan 8.210 nan 0.000 0.414 26 L N 1.186 122.456 121.223 0.078 0.000 2.357 26 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 26 L C -2.193 174.703 176.870 0.044 0.000 1.080 26 L CA -1.980 52.889 54.840 0.049 0.000 0.803 26 L CB 0.464 42.545 42.059 0.036 0.000 1.174 26 L HN -0.201 nan 8.230 nan 0.000 0.443 27 P HA 0.155 nan 4.420 nan 0.000 0.268 27 P C -0.890 176.419 177.300 0.014 0.000 1.208 27 P CA 0.126 63.239 63.100 0.022 0.000 0.777 27 P CB 0.491 32.200 31.700 0.015 0.000 0.875 28 I N -2.266 118.310 120.570 0.010 0.000 3.191 28 I HA 0.416 4.586 4.170 -0.000 0.000 0.313 28 I C 0.437 176.546 176.117 -0.012 0.000 1.193 28 I CA -0.944 60.351 61.300 -0.008 0.000 0.968 28 I CB 2.446 40.442 38.000 -0.006 0.000 1.262 28 I HN 0.201 nan 8.210 nan 0.000 0.456 29 E N 1.577 121.757 120.200 -0.035 0.000 2.216 29 E HA 0.312 4.662 4.350 -0.000 0.000 0.192 29 E C 0.675 177.264 176.600 -0.019 0.000 0.973 29 E CA 0.409 56.792 56.400 -0.028 0.000 0.851 29 E CB 0.666 30.340 29.700 -0.044 0.000 0.804 29 E HN 0.854 nan 8.360 nan 0.000 0.477 30 G N 0.544 109.325 108.800 -0.031 0.000 2.649 30 G HA2 0.606 4.566 3.960 -0.000 0.000 0.290 30 G HA3 0.606 4.566 3.960 -0.000 0.000 0.290 30 G C -1.644 173.251 174.900 -0.009 0.000 1.426 30 G CA -0.770 44.325 45.100 -0.009 0.000 0.794 30 G HN -0.009 nan 8.290 nan 0.000 0.483 31 I N 0.678 121.255 120.570 0.011 0.000 2.500 31 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 31 I C -0.614 175.484 176.117 -0.032 0.000 1.063 31 I CA -0.489 60.803 61.300 -0.014 0.000 1.062 31 I CB 2.088 40.093 38.000 0.009 0.000 1.223 31 I HN 0.160 nan 8.210 nan 0.000 0.435 32 L N 6.953 128.159 121.223 -0.030 0.000 2.260 32 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 32 L C -0.509 176.306 176.870 -0.091 0.000 1.057 32 L CA -0.730 54.097 54.840 -0.022 0.000 0.811 32 L CB 1.088 43.172 42.059 0.041 0.000 1.184 32 L HN 0.266 nan 8.230 nan 0.000 0.429 33 V N 2.827 122.685 119.914 -0.092 0.000 2.357 33 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 33 V C 0.226 176.330 176.094 0.016 0.000 1.018 33 V CA -0.321 61.915 62.300 -0.106 0.000 0.841 33 V CB 1.585 33.304 31.823 -0.174 0.000 0.991 33 V HN 0.740 nan 8.190 nan 0.000 0.437 34 T N 6.353 120.915 114.554 0.013 0.000 2.855 34 T HA 0.837 5.187 4.350 -0.000 0.000 0.281 34 T C -0.680 174.083 174.700 0.105 0.000 1.007 34 T CA -0.223 61.849 62.100 -0.046 0.000 1.009 34 T CB 1.148 69.976 68.868 -0.067 0.000 0.983 34 T HN 0.568 nan 8.240 nan 0.000 0.455 35 F N -0.811 119.158 119.950 0.032 0.000 2.668 35 F HA 0.914 5.441 4.527 -0.000 0.000 0.309 35 F C -0.136 175.724 175.800 0.100 0.000 1.117 35 F CA -0.996 57.051 58.000 0.078 0.000 0.951 35 F CB 1.273 40.333 39.000 0.100 0.000 1.323 35 F HN 0.933 nan 8.300 nan 0.000 0.451 36 G N 0.812 109.836 108.800 0.373 0.000 2.313 36 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 36 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 36 G C -1.950 173.066 174.900 0.194 0.000 1.356 36 G CA -1.503 43.772 45.100 0.291 0.000 0.833 36 G HN 0.813 nan 8.290 nan 0.000 0.552 37 R N 0.191 120.671 120.500 -0.033 0.000 2.623 37 R HA 0.156 4.496 4.340 -0.000 0.000 0.271 37 R C 1.521 177.709 176.300 -0.187 0.000 1.043 37 R CA 0.252 56.140 56.100 -0.352 0.000 1.083 37 R CB 0.972 31.071 30.300 -0.334 0.000 0.974 37 R HN 0.636 nan 8.270 nan 0.000 0.436 38 K N 2.442 122.711 120.400 -0.218 0.000 2.097 38 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 38 K C 1.330 177.869 176.600 -0.102 0.000 1.050 38 K CA 1.123 57.336 56.287 -0.123 0.000 0.938 38 K CB 0.106 32.534 32.500 -0.120 0.000 0.718 38 K HN 0.478 nan 8.250 nan 0.000 0.442 39 N N 1.180 119.805 118.700 -0.126 0.000 2.104 39 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 39 N C 0.043 175.509 175.510 -0.074 0.000 1.024 39 N CA 0.991 53.985 53.050 -0.093 0.000 0.853 39 N CB -0.166 38.259 38.487 -0.103 0.000 1.008 39 N HN 0.247 nan 8.380 nan 0.000 0.424 40 D N 0.429 120.779 120.400 -0.082 0.000 2.380 40 D HA 0.160 4.800 4.640 -0.000 0.000 0.230 40 D C -1.859 174.413 176.300 -0.048 0.000 1.154 40 D CA -1.976 51.988 54.000 -0.060 0.000 0.859 40 D CB 1.548 42.313 40.800 -0.058 0.000 1.045 40 D HN 0.045 nan 8.370 nan 0.000 0.495 41 P HA -0.040 nan 4.420 nan 0.000 0.233 41 P C 0.774 178.053 177.300 -0.036 0.000 1.167 41 P CA 0.605 63.684 63.100 -0.036 0.000 0.770 41 P CB 0.308 31.989 31.700 -0.032 0.000 0.837 42 S N -2.721 112.958 115.700 -0.034 0.000 2.554 42 S HA 0.104 4.574 4.470 -0.000 0.000 0.226 42 S C 1.320 175.901 174.600 -0.032 0.000 0.980 42 S CA -0.183 57.997 58.200 -0.033 0.000 0.939 42 S CB -0.399 62.784 63.200 -0.028 0.000 0.832 42 S HN -0.077 nan 8.310 nan 0.000 0.486 43 D N 1.675 122.056 120.400 -0.031 0.000 2.201 43 D HA 0.070 4.710 4.640 -0.000 0.000 0.209 43 D C 0.124 176.400 176.300 -0.039 0.000 0.961 43 D CA 0.428 54.416 54.000 -0.019 0.000 0.861 43 D CB -0.342 40.458 40.800 -0.001 0.000 0.997 43 D HN 0.325 nan 8.370 nan 0.000 0.486 44 E N -0.029 120.137 120.200 -0.057 0.000 3.699 44 E HA -0.112 4.238 4.350 -0.000 0.000 0.324 44 E C -0.687 175.782 176.600 -0.218 0.000 0.801 44 E CA 1.005 57.331 56.400 -0.124 0.000 1.045 44 E CB 0.153 29.792 29.700 -0.103 0.000 1.006 44 E HN 0.113 nan 8.360 nan 0.000 0.519 45 T N 2.757 117.045 114.554 -0.444 0.000 2.921 45 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 45 T C -0.643 173.676 174.700 -0.636 0.000 1.013 45 T CA -0.891 60.870 62.100 -0.565 0.000 0.990 45 T CB 1.698 70.079 68.868 -0.811 0.000 1.023 45 T HN 0.305 nan 8.240 nan 0.000 0.447 46 T N 2.374 116.732 114.554 -0.326 0.000 2.861 46 T HA 0.723 5.073 4.350 -0.000 0.000 0.287 46 T C -0.238 174.412 174.700 -0.083 0.000 1.003 46 T CA -0.757 61.227 62.100 -0.194 0.000 0.977 46 T CB 1.461 70.260 68.868 -0.115 0.000 0.996 46 T HN 0.662 nan 8.240 nan 0.000 0.448 47 V N -0.099 119.811 119.914 -0.008 0.000 2.823 47 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 47 V C -1.042 175.074 176.094 0.037 0.000 1.072 47 V CA -1.153 61.172 62.300 0.043 0.000 0.937 47 V CB 2.038 33.927 31.823 0.111 0.000 1.013 47 V HN 0.818 nan 8.190 nan 0.000 0.430 48 D N 2.917 123.341 120.400 0.041 0.000 2.329 48 D HA 0.663 5.303 4.640 -0.000 0.000 0.232 48 D C -0.434 175.898 176.300 0.054 0.000 1.088 48 D CA -0.146 53.878 54.000 0.040 0.000 0.835 48 D CB 1.061 41.884 40.800 0.039 0.000 1.078 48 D HN 0.709 nan 8.370 nan 0.000 0.495 49 L N 1.726 122.987 121.223 0.063 0.000 2.267 49 L HA 0.657 4.997 4.340 -0.000 0.000 0.264 49 L C 0.662 177.583 176.870 0.086 0.000 1.021 49 L CA -1.059 53.837 54.840 0.095 0.000 0.861 49 L CB 1.759 43.916 42.059 0.165 0.000 1.443 49 L HN 0.418 nan 8.230 nan 0.000 0.475 50 T N -4.009 110.604 114.554 0.100 0.000 2.949 50 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 50 T C 0.786 175.555 174.700 0.114 0.000 1.034 50 T CA -0.076 62.072 62.100 0.080 0.000 1.018 50 T CB 1.566 70.466 68.868 0.052 0.000 1.135 50 T HN 0.637 nan 8.240 nan 0.000 0.532 51 S N 0.089 115.843 115.700 0.089 0.000 2.507 51 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 51 S C 1.795 176.422 174.600 0.045 0.000 0.988 51 S CA 0.528 58.786 58.200 0.096 0.000 0.944 51 S CB -0.774 62.464 63.200 0.064 0.000 0.762 51 S HN 0.609 nan 8.310 nan 0.000 0.526 52 S N 1.005 116.723 115.700 0.030 0.000 2.555 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.230 52 S C 0.429 175.015 174.600 -0.024 0.000 0.978 52 S CA 0.227 58.425 58.200 -0.003 0.000 0.934 52 S CB -0.360 62.840 63.200 0.001 0.000 0.766 52 S HN 0.537 nan 8.310 nan 0.000 0.533 53 I N 1.498 122.071 120.570 0.006 0.000 2.406 53 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 53 I C 0.705 176.723 176.117 -0.164 0.000 0.999 53 I CA -0.307 60.975 61.300 -0.030 0.000 1.124 53 I CB 1.985 40.033 38.000 0.080 0.000 1.289 53 I HN 0.001 nan 8.210 nan 0.000 0.441 54 T N -0.309 113.960 114.554 -0.476 0.000 3.170 54 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 54 T C 0.169 173.948 174.700 -1.535 0.000 0.992 54 T CA -0.425 60.981 62.100 -1.156 0.000 0.909 54 T CB 0.250 68.647 68.868 -0.785 0.000 1.133 54 T HN 0.443 nan 8.240 nan 0.000 0.530 55 S N 0.413 115.576 115.700 -0.896 0.000 2.535 55 S HA 0.746 5.216 4.470 -0.000 0.000 0.272 55 S C -1.913 172.610 174.600 -0.128 0.000 1.149 55 S CA -0.789 57.090 58.200 -0.535 0.000 0.888 55 S CB 1.110 64.103 63.200 -0.344 0.000 1.110 55 S HN 0.400 nan 8.310 nan 0.000 0.463 56 L N 2.399 123.648 121.223 0.044 0.000 2.393 56 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 56 L C -0.689 176.161 176.870 -0.034 0.000 1.002 56 L CA -0.870 54.005 54.840 0.058 0.000 0.818 56 L CB 2.689 44.833 42.059 0.141 0.000 1.369 56 L HN 0.587 nan 8.230 nan 0.000 0.412 57 T N 3.019 117.535 114.554 -0.065 0.000 2.791 57 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 57 T C -0.226 174.393 174.700 -0.136 0.000 0.999 57 T CA -0.407 61.631 62.100 -0.104 0.000 0.952 57 T CB 0.886 69.705 68.868 -0.083 0.000 0.938 57 T HN 0.243 nan 8.240 nan 0.000 0.444 58 L N 3.863 124.963 121.223 -0.205 0.000 2.312 58 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 58 L C 1.054 177.822 176.870 -0.170 0.000 1.070 58 L CA -0.582 54.102 54.840 -0.259 0.000 0.805 58 L CB 1.180 42.992 42.059 -0.412 0.000 1.174 58 L HN 0.739 nan 8.230 nan 0.000 0.434 59 T N -1.641 112.842 114.554 -0.119 0.000 2.831 59 T HA 0.362 4.711 4.350 -0.000 0.000 0.287 59 T C 0.298 174.975 174.700 -0.039 0.000 1.070 59 T CA -0.643 61.415 62.100 -0.070 0.000 1.010 59 T CB 1.491 70.335 68.868 -0.040 0.000 1.264 59 T HN 0.567 nan 8.240 nan 0.000 0.532 60 N N -0.626 118.067 118.700 -0.012 0.000 2.741 60 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 60 N C -0.480 175.047 175.510 0.029 0.000 1.115 60 N CA 0.670 53.730 53.050 0.017 0.000 0.724 60 N CB -1.825 36.682 38.487 0.033 0.000 1.090 60 N HN 0.704 nan 8.380 nan 0.000 0.558 61 L N -0.332 120.887 121.223 -0.006 0.000 2.468 61 L HA 0.320 4.660 4.340 -0.000 0.000 0.254 61 L C 1.042 177.982 176.870 0.118 0.000 1.171 61 L CA -0.471 54.372 54.840 0.005 0.000 0.809 61 L CB 0.339 42.278 42.059 -0.201 0.000 1.155 61 L HN 0.084 nan 8.230 nan 0.000 0.473 62 E N 0.589 120.942 120.200 0.254 0.000 2.242 62 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 62 E C -2.307 174.407 176.600 0.189 0.000 1.002 62 E CA -2.230 54.285 56.400 0.191 0.000 0.841 62 E CB 0.989 30.791 29.700 0.169 0.000 1.109 62 E HN 0.209 nan 8.360 nan 0.000 0.394 63 P HA 0.008 nan 4.420 nan 0.000 0.269 63 P C -0.071 177.286 177.300 0.096 0.000 1.215 63 P CA 0.044 63.206 63.100 0.102 0.000 0.780 63 P CB 0.275 32.018 31.700 0.070 0.000 0.898 64 N N -0.266 118.488 118.700 0.091 0.000 2.698 64 N HA -0.186 4.554 4.740 -0.000 0.000 0.258 64 N C -1.167 174.369 175.510 0.043 0.000 0.978 64 N CA 1.052 54.142 53.050 0.066 0.000 0.777 64 N CB -1.124 37.388 38.487 0.041 0.000 0.907 64 N HN 0.303 nan 8.380 nan 0.000 0.543 65 T N 0.506 115.102 114.554 0.071 0.000 2.907 65 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 65 T C -0.304 174.322 174.700 -0.124 0.000 1.043 65 T CA -0.490 61.575 62.100 -0.058 0.000 1.003 65 T CB 1.638 70.442 68.868 -0.106 0.000 1.084 65 T HN 0.078 nan 8.240 nan 0.000 0.483 66 T N 2.961 117.334 114.554 -0.301 0.000 2.749 66 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 66 T C -1.086 173.290 174.700 -0.541 0.000 0.970 66 T CA -0.234 61.685 62.100 -0.302 0.000 0.980 66 T CB -0.017 68.741 68.868 -0.184 0.000 0.924 66 T HN 0.354 nan 8.240 nan 0.000 0.456 67 Y N 1.384 121.371 120.300 -0.522 0.000 2.528 67 Y HA 0.564 5.114 4.550 -0.000 0.000 0.335 67 Y C 0.570 176.240 175.900 -0.384 0.000 1.093 67 Y CA -1.175 56.630 58.100 -0.492 0.000 1.134 67 Y CB 1.489 39.517 38.460 -0.720 0.000 1.253 67 Y HN 0.529 nan 8.280 nan 0.000 0.478 68 E N 2.044 122.251 120.200 0.011 0.000 2.266 68 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 68 E C -1.706 174.993 176.600 0.166 0.000 0.879 68 E CA -0.581 55.855 56.400 0.062 0.000 0.762 68 E CB 1.492 31.209 29.700 0.028 0.000 1.199 68 E HN 0.608 nan 8.360 nan 0.000 0.422 69 I N 3.408 124.087 120.570 0.182 0.000 2.474 69 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 69 I C -0.226 175.952 176.117 0.101 0.000 1.005 69 I CA -0.729 60.685 61.300 0.191 0.000 1.113 69 I CB 1.803 39.936 38.000 0.222 0.000 1.289 69 I HN 0.341 nan 8.210 nan 0.000 0.436 70 R N 6.402 126.939 120.500 0.062 0.000 2.621 70 R HA 0.724 5.064 4.340 -0.000 0.000 0.292 70 R C -1.289 174.986 176.300 -0.041 0.000 0.969 70 R CA -0.774 55.335 56.100 0.014 0.000 0.887 70 R CB 2.646 32.953 30.300 0.012 0.000 1.180 70 R HN 0.523 nan 8.270 nan 0.000 0.450 71 I N 2.738 123.266 120.570 -0.069 0.000 2.465 71 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 71 I C -0.697 175.379 176.117 -0.068 0.000 1.014 71 I CA -1.136 60.076 61.300 -0.147 0.000 1.093 71 I CB 2.291 40.115 38.000 -0.294 0.000 1.267 71 I HN 0.193 nan 8.210 nan 0.000 0.431 72 V N 4.738 124.624 119.914 -0.048 0.000 2.577 72 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 72 V C 0.063 176.168 176.094 0.019 0.000 1.042 72 V CA -0.586 61.730 62.300 0.027 0.000 0.872 72 V CB 1.873 33.755 31.823 0.099 0.000 0.998 72 V HN 0.841 nan 8.190 nan 0.000 0.423 73 A N 5.590 128.421 122.820 0.018 0.000 2.310 73 A HA 0.883 5.203 4.320 -0.000 0.000 0.299 73 A C 0.035 177.559 177.584 -0.100 0.000 1.147 73 A CA -0.578 51.447 52.037 -0.019 0.000 0.818 73 A CB 0.632 19.637 19.000 0.009 0.000 1.096 73 A HN 0.972 nan 8.150 nan 0.000 0.495 74 R N 1.953 122.337 120.500 -0.192 0.000 2.686 74 R HA 0.678 5.018 4.340 -0.000 0.000 0.286 74 R C -1.414 174.712 176.300 -0.291 0.000 0.969 74 R CA -0.797 55.028 56.100 -0.458 0.000 0.898 74 R CB 1.583 31.462 30.300 -0.702 0.000 1.183 74 R HN 0.585 nan 8.270 nan 0.000 0.456 75 N N 1.610 120.128 118.700 -0.304 0.000 2.572 75 N HA 0.252 4.992 4.740 -0.000 0.000 0.287 75 N C -0.056 175.366 175.510 -0.147 0.000 1.136 75 N CA 0.856 53.809 53.050 -0.161 0.000 0.900 75 N CB 1.966 40.397 38.487 -0.093 0.000 1.484 75 N HN 1.010 nan 8.380 nan 0.000 0.526 76 G N 3.198 111.935 108.800 -0.106 0.000 2.556 76 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.283 76 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.283 76 G C 0.103 174.963 174.900 -0.065 0.000 1.177 76 G CA 0.243 45.307 45.100 -0.059 0.000 0.978 76 G HN 0.630 nan 8.290 nan 0.000 0.554 77 Q N 0.717 120.514 119.800 -0.004 0.000 2.204 77 Q HA 0.203 4.543 4.340 -0.000 0.000 0.209 77 Q C 0.157 176.247 176.000 0.152 0.000 0.861 77 Q CA -0.020 55.845 55.803 0.103 0.000 0.971 77 Q CB 0.557 29.360 28.738 0.108 0.000 1.095 77 Q HN 0.453 nan 8.270 nan 0.000 0.486 78 Q N 0.212 119.997 119.800 -0.025 0.000 2.245 78 Q HA 0.347 4.687 4.340 -0.000 0.000 0.256 78 Q C -1.099 174.806 176.000 -0.159 0.000 0.942 78 Q CA -0.208 55.608 55.803 0.023 0.000 0.896 78 Q CB 1.267 29.998 28.738 -0.012 0.000 1.272 78 Q HN 0.133 nan 8.270 nan 0.000 0.442 79 Y N -0.257 120.046 120.300 0.006 0.000 2.373 79 Y HA 0.200 4.750 4.550 -0.000 0.000 0.336 79 Y C 0.537 176.442 175.900 0.008 0.000 0.979 79 Y CA -0.820 57.283 58.100 0.005 0.000 1.080 79 Y CB 1.723 40.182 38.460 -0.001 0.000 1.190 79 Y HN 0.577 nan 8.280 nan 0.000 0.446 80 S N 3.970 119.734 115.700 0.107 0.000 2.576 80 S HA 0.328 4.798 4.470 -0.000 0.000 0.272 80 S C -2.572 172.081 174.600 0.088 0.000 1.352 80 S CA -1.136 57.112 58.200 0.080 0.000 1.021 80 S CB 0.417 63.655 63.200 0.063 0.000 0.887 80 S HN 0.410 nan 8.310 nan 0.000 0.542 81 P HA 0.253 nan 4.420 nan 0.000 0.271 81 P C -2.407 174.924 177.300 0.052 0.000 1.220 81 P CA -1.385 61.747 63.100 0.053 0.000 0.768 81 P CB -0.513 31.211 31.700 0.040 0.000 0.848 82 P HA -0.031 nan 4.420 nan 0.000 0.265 82 P C -0.443 176.880 177.300 0.038 0.000 1.187 82 P CA 0.417 63.538 63.100 0.034 0.000 0.766 82 P CB 0.481 32.194 31.700 0.021 0.000 0.820 83 V N 3.235 123.171 119.914 0.038 0.000 2.513 83 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 83 V C 0.365 176.487 176.094 0.046 0.000 1.035 83 V CA -0.081 62.252 62.300 0.054 0.000 0.889 83 V CB 1.781 33.653 31.823 0.081 0.000 0.988 83 V HN 0.656 nan 8.190 nan 0.000 0.440 84 S N 2.183 117.918 115.700 0.058 0.000 2.667 84 S HA 0.875 5.345 4.470 -0.000 0.000 0.292 84 S C -0.486 174.164 174.600 0.082 0.000 1.126 84 S CA -0.702 57.536 58.200 0.063 0.000 0.881 84 S CB 2.275 65.506 63.200 0.051 0.000 1.132 84 S HN 0.844 nan 8.310 nan 0.000 0.492 85 T N 0.975 115.589 114.554 0.099 0.000 2.893 85 T HA 0.623 4.973 4.350 -0.000 0.000 0.337 85 T C -1.588 173.200 174.700 0.147 0.000 1.587 85 T CA -0.388 61.785 62.100 0.122 0.000 1.066 85 T CB 1.412 70.366 68.868 0.143 0.000 1.414 85 T HN 0.942 nan 8.240 nan 0.000 0.488 86 T N 0.931 115.571 114.554 0.144 0.000 2.906 86 T HA 0.919 5.269 4.350 -0.000 0.000 0.295 86 T C -1.046 173.779 174.700 0.208 0.000 1.075 86 T CA -0.758 61.410 62.100 0.113 0.000 1.005 86 T CB 1.620 70.502 68.868 0.023 0.000 1.136 86 T HN 0.935 nan 8.240 nan 0.000 0.498 87 F N -1.535 118.476 119.950 0.103 0.000 2.711 87 F HA 0.808 5.335 4.527 -0.000 0.000 0.313 87 F C -1.396 174.483 175.800 0.131 0.000 1.141 87 F CA -1.018 57.038 58.000 0.094 0.000 0.941 87 F CB 1.279 40.325 39.000 0.076 0.000 1.349 87 F HN 0.644 nan 8.300 nan 0.000 0.464 88 T N 1.039 115.761 114.554 0.281 0.000 2.840 88 T HA 0.482 4.832 4.350 -0.000 0.000 0.287 88 T C -0.460 174.424 174.700 0.307 0.000 0.991 88 T CA -0.622 61.585 62.100 0.177 0.000 0.964 88 T CB 1.256 70.178 68.868 0.090 0.000 0.954 88 T HN 0.936 nan 8.240 nan 0.000 0.438 89 T N 1.228 115.974 114.554 0.320 0.000 2.926 89 T HA 0.465 4.814 4.350 -0.000 0.000 0.307 89 T C 1.164 175.960 174.700 0.159 0.000 1.059 89 T CA -0.650 61.612 62.100 0.270 0.000 1.122 89 T CB 0.523 69.550 68.868 0.265 0.000 0.972 89 T HN 0.697 nan 8.240 nan 0.000 0.545 90 G N 1.477 110.346 108.800 0.115 0.000 2.732 90 G HA2 0.409 4.369 3.960 -0.000 0.000 0.244 90 G HA3 0.409 4.369 3.960 -0.000 0.000 0.244 90 G C 0.128 175.067 174.900 0.066 0.000 1.226 90 G CA -0.342 44.803 45.100 0.075 0.000 0.860 90 G HN 1.206 nan 8.290 nan 0.000 0.583 91 S N -0.470 115.258 115.700 0.046 0.000 2.593 91 S HA 0.607 5.077 4.470 -0.000 0.000 0.297 91 S C -0.074 174.544 174.600 0.030 0.000 1.112 91 S CA -0.963 57.260 58.200 0.039 0.000 1.043 91 S CB 1.600 64.819 63.200 0.032 0.000 1.054 91 S HN 0.505 nan 8.310 nan 0.000 0.516 92 L N 2.077 123.320 121.223 0.033 0.000 2.455 92 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 92 L C 1.882 178.763 176.870 0.018 0.000 1.174 92 L CA -0.194 54.665 54.840 0.032 0.000 0.869 92 L CB 0.346 42.434 42.059 0.048 0.000 1.130 92 L HN 0.989 nan 8.230 nan 0.000 0.474 93 E N 2.799 122.992 120.200 -0.012 0.000 2.005 93 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 93 E C 0.733 177.311 176.600 -0.037 0.000 0.987 93 E CA 0.410 56.772 56.400 -0.063 0.000 0.814 93 E CB 0.152 29.759 29.700 -0.157 0.000 0.772 93 E HN 0.537 nan 8.360 nan 0.000 0.453 94 H N 0.000 119.077 119.070 0.011 0.000 2.539 94 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 94 H CA 0.000 56.054 56.048 0.010 0.000 1.023 94 H CB 0.000 29.767 29.762 0.009 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496