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 3inz_1_F DATA FIRST_RESID 4 DATA SEQUENCE GHSLQDPYLN TLRKERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKTAISTVV PSRPVRLPSG D 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.000 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 4 G C 0.000 174.918 174.900 0.030 0.000 0.000 4 G CA 0.000 45.038 45.100 -0.104 0.000 0.000 5 H N 1.610 120.678 119.070 -0.002 0.000 2.672 5 H HA 0.237 4.794 4.556 0.002 0.000 0.262 5 H C 2.028 177.366 175.328 0.016 0.000 1.577 5 H CA 0.164 56.215 56.048 0.004 0.000 1.183 5 H CB 0.791 30.564 29.762 0.018 0.000 1.546 5 H HN 0.309 nan 8.280 nan 0.000 0.502 6 S N 0.618 116.378 115.700 0.101 0.000 2.474 6 S HA -0.127 4.344 4.470 0.002 0.000 0.235 6 S C 1.632 176.270 174.600 0.062 0.000 0.997 6 S CA 0.759 58.997 58.200 0.064 0.000 0.949 6 S CB 0.146 63.367 63.200 0.035 0.000 0.766 6 S HN 0.438 nan 8.310 nan 0.000 0.517 7 L N 0.435 121.691 121.223 0.056 0.000 2.445 7 L HA 0.389 4.730 4.340 0.002 0.000 0.207 7 L C 2.509 179.406 176.870 0.045 0.000 1.053 7 L CA 1.063 55.925 54.840 0.036 0.000 0.841 7 L CB -0.802 41.250 42.059 -0.013 0.000 1.074 7 L HN 0.344 nan 8.230 nan 0.000 0.479 8 Q N -0.226 119.588 119.800 0.024 0.000 2.061 8 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 8 Q C 1.442 177.456 176.000 0.024 0.000 0.984 8 Q CA 2.378 58.170 55.803 -0.019 0.000 0.846 8 Q CB -0.014 28.658 28.738 -0.110 0.000 0.902 8 Q HN 0.520 nan 8.270 nan 0.000 0.421 9 D N -0.086 120.387 120.400 0.123 0.000 2.084 9 D HA -0.099 4.542 4.640 0.002 0.000 0.194 9 D C -0.845 175.558 176.300 0.172 0.000 0.990 9 D CA 1.291 55.417 54.000 0.209 0.000 0.826 9 D CB -1.427 39.545 40.800 0.287 0.000 0.971 9 D HN 0.356 nan 8.370 nan 0.000 0.453 10 P HA -0.116 nan 4.420 nan 0.000 0.218 10 P C 1.369 178.725 177.300 0.094 0.000 1.149 10 P CA 0.879 64.047 63.100 0.114 0.000 0.817 10 P CB -0.118 31.639 31.700 0.095 0.000 0.785 11 Y N 0.476 120.754 120.300 -0.037 0.000 2.163 11 Y HA -0.153 4.397 4.550 0.002 0.000 0.288 11 Y C 2.076 177.903 175.900 -0.122 0.000 1.136 11 Y CA 1.516 59.576 58.100 -0.067 0.000 1.147 11 Y CB -0.970 37.445 38.460 -0.076 0.000 0.987 11 Y HN -0.240 nan 8.280 nan 0.000 0.509 12 L N 0.287 121.426 121.223 -0.140 0.000 2.083 12 L HA -0.251 4.090 4.340 0.002 0.000 0.209 12 L C 2.432 179.159 176.870 -0.238 0.000 1.083 12 L CA 1.668 56.246 54.840 -0.435 0.000 0.752 12 L CB -0.709 40.668 42.059 -1.137 0.000 0.899 12 L HN 0.393 nan 8.230 nan 0.000 0.433 13 N N -0.682 118.024 118.700 0.010 0.000 2.223 13 N HA -0.163 4.579 4.740 0.002 0.000 0.185 13 N C 1.590 177.128 175.510 0.047 0.000 1.016 13 N CA 1.676 54.846 53.050 0.201 0.000 0.863 13 N CB 0.204 38.831 38.487 0.232 0.000 0.983 13 N HN 0.290 nan 8.380 nan 0.000 0.429 14 T N 1.537 116.063 114.554 -0.046 0.000 2.777 14 T HA -0.019 4.332 4.350 0.002 0.000 0.266 14 T C 2.004 176.631 174.700 -0.122 0.000 1.040 14 T CA 0.568 62.618 62.100 -0.083 0.000 1.141 14 T CB -0.110 68.686 68.868 -0.120 0.000 0.868 14 T HN 0.176 nan 8.240 nan 0.000 0.444 15 L N 0.544 121.640 121.223 -0.212 0.000 2.083 15 L HA -0.081 4.260 4.340 0.002 0.000 0.209 15 L C 2.844 179.664 176.870 -0.083 0.000 1.083 15 L CA 1.286 56.013 54.840 -0.188 0.000 0.752 15 L CB -0.475 41.426 42.059 -0.264 0.000 0.899 15 L HN 0.174 nan 8.230 nan 0.000 0.433 16 R N 0.780 121.262 120.500 -0.030 0.000 2.055 16 R HA -0.146 4.196 4.340 0.002 0.000 0.228 16 R C 2.319 178.631 176.300 0.019 0.000 1.143 16 R CA 1.373 57.494 56.100 0.035 0.000 0.945 16 R CB -0.010 30.375 30.300 0.141 0.000 0.841 16 R HN 0.210 nan 8.270 nan 0.000 0.429 17 K N 0.247 120.659 120.400 0.019 0.000 2.147 17 K HA -0.130 4.191 4.320 0.002 0.000 0.205 17 K C 1.664 178.259 176.600 -0.007 0.000 1.049 17 K CA 1.627 57.919 56.287 0.008 0.000 0.936 17 K CB 0.052 32.558 32.500 0.010 0.000 0.722 17 K HN 0.373 nan 8.250 nan 0.000 0.446 18 E N 0.362 120.549 120.200 -0.022 0.000 2.479 18 E HA 0.047 4.398 4.350 0.002 0.000 0.193 18 E C -0.393 176.192 176.600 -0.025 0.000 1.049 18 E CA -0.085 56.300 56.400 -0.026 0.000 0.870 18 E CB 0.299 29.976 29.700 -0.039 0.000 0.944 18 E HN 0.186 nan 8.360 nan 0.000 0.492 19 R N -0.005 120.481 120.500 -0.022 0.000 3.641 19 R HA -0.141 4.200 4.340 0.002 0.000 0.286 19 R C -0.413 175.873 176.300 -0.024 0.000 1.153 19 R CA 0.221 56.310 56.100 -0.018 0.000 0.775 19 R CB -2.612 27.681 30.300 -0.011 0.000 1.215 19 R HN -0.029 nan 8.270 nan 0.000 0.474 20 V N 1.848 121.739 119.914 -0.038 0.000 2.521 20 V HA 0.106 4.227 4.120 0.002 0.000 0.286 20 V C -1.441 174.633 176.094 -0.033 0.000 1.034 20 V CA -0.987 61.288 62.300 -0.040 0.000 1.045 20 V CB 0.788 32.573 31.823 -0.064 0.000 0.974 20 V HN -0.002 nan 8.190 nan 0.000 0.480 21 P HA 0.214 nan 4.420 nan 0.000 0.268 21 P C -0.548 176.741 177.300 -0.019 0.000 1.204 21 P CA 0.210 63.298 63.100 -0.019 0.000 0.768 21 P CB 0.742 32.434 31.700 -0.014 0.000 0.842 22 V N 0.246 120.149 119.914 -0.020 0.000 3.046 22 V HA 0.725 4.847 4.120 0.002 0.000 0.316 22 V C -0.362 175.720 176.094 -0.019 0.000 1.104 22 V CA -0.792 61.503 62.300 -0.009 0.000 1.006 22 V CB 2.251 34.068 31.823 -0.011 0.000 1.058 22 V HN 0.298 nan 8.190 nan 0.000 0.440 23 S N 2.217 117.915 115.700 -0.004 0.000 2.454 23 S HA 0.732 5.203 4.470 0.002 0.000 0.306 23 S C -0.458 174.110 174.600 -0.054 0.000 1.100 23 S CA -0.418 57.733 58.200 -0.082 0.000 1.087 23 S CB 0.979 64.122 63.200 -0.095 0.000 1.019 23 S HN 0.651 nan 8.310 nan 0.000 0.480 24 I N 3.552 124.045 120.570 -0.128 0.000 2.355 24 I HA 0.313 4.484 4.170 0.002 0.000 0.288 24 I C -1.215 174.828 176.117 -0.123 0.000 0.999 24 I CA -0.601 60.674 61.300 -0.041 0.000 1.163 24 I CB 0.897 38.886 38.000 -0.019 0.000 1.316 24 I HN 0.573 nan 8.210 nan 0.000 0.454 25 Y N 6.243 126.549 120.300 0.010 0.000 2.313 25 Y HA 0.445 4.996 4.550 0.002 0.000 0.332 25 Y C 0.317 176.225 175.900 0.013 0.000 1.071 25 Y CA -0.289 57.818 58.100 0.010 0.000 1.169 25 Y CB 1.059 39.523 38.460 0.007 0.000 1.192 25 Y HN 0.334 nan 8.280 nan 0.000 0.487 26 L N 3.074 124.379 121.223 0.136 0.000 2.387 26 L HA 0.275 4.616 4.340 0.002 0.000 0.266 26 L C 1.366 178.293 176.870 0.096 0.000 1.059 26 L CA -0.870 54.026 54.840 0.094 0.000 0.801 26 L CB 1.150 43.245 42.059 0.060 0.000 1.223 26 L HN 0.604 nan 8.230 nan 0.000 0.456 27 V N -1.376 118.579 119.914 0.069 0.000 2.867 27 V HA -0.197 3.925 4.120 0.002 0.000 0.260 27 V C 1.400 177.523 176.094 0.047 0.000 1.099 27 V CA 1.802 64.133 62.300 0.053 0.000 1.122 27 V CB -1.230 30.617 31.823 0.040 0.000 0.708 27 V HN 1.032 nan 8.190 nan 0.000 0.490 28 N N 0.706 119.436 118.700 0.049 0.000 2.336 28 N HA 0.322 5.063 4.740 0.002 0.000 0.189 28 N C 1.402 176.943 175.510 0.052 0.000 1.113 28 N CA 0.728 53.803 53.050 0.041 0.000 0.858 28 N CB 0.487 38.993 38.487 0.032 0.000 0.970 28 N HN 0.772 nan 8.380 nan 0.000 0.471 29 G N -0.096 108.751 108.800 0.079 0.000 2.217 29 G HA2 -0.264 3.697 3.960 0.002 0.000 0.246 29 G HA3 -0.264 3.697 3.960 0.002 0.000 0.246 29 G C -0.035 174.934 174.900 0.116 0.000 0.990 29 G CA 0.053 45.218 45.100 0.108 0.000 0.627 29 G HN 0.365 nan 8.290 nan 0.000 0.522 30 I N 1.121 121.730 120.570 0.066 0.000 2.692 30 I HA 0.249 4.420 4.170 0.002 0.000 0.284 30 I C 0.761 176.856 176.117 -0.037 0.000 1.159 30 I CA 0.318 61.630 61.300 0.020 0.000 1.423 30 I CB 1.073 39.077 38.000 0.007 0.000 1.380 30 I HN 0.107 nan 8.210 nan 0.000 0.580 31 K N 7.169 127.491 120.400 -0.129 0.000 2.339 31 K HA 0.535 4.856 4.320 0.002 0.000 0.264 31 K C -1.261 175.196 176.600 -0.238 0.000 0.986 31 K CA -0.575 55.495 56.287 -0.361 0.000 0.866 31 K CB 0.910 33.102 32.500 -0.513 0.000 1.103 31 K HN 0.503 nan 8.250 nan 0.000 0.441 32 L N 3.395 124.486 121.223 -0.220 0.000 2.360 32 L HA 0.430 4.772 4.340 0.002 0.000 0.271 32 L C -0.108 176.678 176.870 -0.139 0.000 1.057 32 L CA -0.813 53.949 54.840 -0.130 0.000 0.803 32 L CB 1.650 43.662 42.059 -0.078 0.000 1.207 32 L HN 0.630 nan 8.230 nan 0.000 0.445 33 Q N 0.496 120.243 119.800 -0.089 0.000 2.397 33 Q HA 0.769 5.111 4.340 0.002 0.000 0.275 33 Q C -0.397 175.577 176.000 -0.043 0.000 1.090 33 Q CA -0.578 55.182 55.803 -0.071 0.000 0.809 33 Q CB 2.990 31.688 28.738 -0.066 0.000 1.362 33 Q HN 0.858 nan 8.270 nan 0.000 0.431 34 G N 0.877 109.656 108.800 -0.034 0.000 2.399 34 G HA2 0.119 4.080 3.960 0.002 0.000 0.256 34 G HA3 0.119 4.080 3.960 0.002 0.000 0.256 34 G C -1.797 173.091 174.900 -0.019 0.000 1.236 34 G CA -0.731 44.355 45.100 -0.023 0.000 0.914 34 G HN 0.411 nan 8.290 nan 0.000 0.482 35 Q N -0.363 119.430 119.800 -0.013 0.000 2.342 35 Q HA 0.612 4.953 4.340 0.002 0.000 0.267 35 Q C -0.408 175.591 176.000 -0.001 0.000 1.038 35 Q CA -0.713 55.084 55.803 -0.010 0.000 0.832 35 Q CB 2.806 31.539 28.738 -0.008 0.000 1.323 35 Q HN 0.464 nan 8.270 nan 0.000 0.448 36 I N 2.556 123.126 120.570 0.000 0.000 2.436 36 I HA -0.042 4.129 4.170 0.002 0.000 0.289 36 I C 1.095 177.244 176.117 0.053 0.000 1.083 36 I CA 0.402 61.719 61.300 0.027 0.000 1.372 36 I CB 0.545 38.554 38.000 0.015 0.000 1.408 36 I HN 0.746 nan 8.210 nan 0.000 0.516 37 E N 3.647 123.882 120.200 0.058 0.000 2.102 37 E HA 0.007 4.358 4.350 0.002 0.000 0.190 37 E C 0.252 176.891 176.600 0.065 0.000 0.971 37 E CA 0.601 57.030 56.400 0.047 0.000 0.821 37 E CB 0.495 30.210 29.700 0.025 0.000 0.777 37 E HN 0.801 nan 8.360 nan 0.000 0.460 38 S N -0.779 114.982 115.700 0.102 0.000 2.636 38 S HA 0.577 5.048 4.470 0.002 0.000 0.268 38 S C -1.132 173.587 174.600 0.199 0.000 1.159 38 S CA -1.109 57.134 58.200 0.072 0.000 0.815 38 S CB 1.345 64.524 63.200 -0.035 0.000 1.130 38 S HN 0.195 nan 8.310 nan 0.000 0.471 39 F N -0.939 119.003 119.950 -0.014 0.000 2.719 39 F HA 0.855 5.383 4.527 0.002 0.000 0.309 39 F C -1.383 174.413 175.800 -0.007 0.000 1.138 39 F CA -0.741 57.250 58.000 -0.016 0.000 0.943 39 F CB 0.553 39.543 39.000 -0.016 0.000 1.304 39 F HN 0.822 nan 8.300 nan 0.000 0.445 40 D N -0.013 120.446 120.400 0.098 0.000 2.898 40 D HA 0.215 4.856 4.640 0.002 0.000 0.266 40 D C 0.693 177.053 176.300 0.100 0.000 1.173 40 D CA -0.150 53.863 54.000 0.021 0.000 1.078 40 D CB 0.358 41.161 40.800 0.004 0.000 1.326 40 D HN 0.750 nan 8.370 nan 0.000 0.622 41 Q N -1.436 118.345 119.800 -0.032 0.000 2.181 41 Q HA -0.091 4.250 4.340 0.002 0.000 0.205 41 Q C 0.658 176.420 176.000 -0.397 0.000 0.980 41 Q CA 1.745 57.410 55.803 -0.231 0.000 0.862 41 Q CB -0.122 28.254 28.738 -0.604 0.000 0.905 41 Q HN 0.471 nan 8.270 nan 0.000 0.429 42 F N -1.321 118.692 119.950 0.104 0.000 2.711 42 F HA 0.209 4.737 4.527 0.002 0.000 0.296 42 F C 0.370 176.176 175.800 0.011 0.000 1.096 42 F CA -0.228 57.821 58.000 0.082 0.000 1.280 42 F CB 0.929 39.991 39.000 0.103 0.000 1.060 42 F HN -0.034 nan 8.300 nan 0.000 0.608 43 V N -1.332 118.655 119.914 0.121 0.000 3.040 43 V HA 0.654 4.775 4.120 0.002 0.000 0.312 43 V C -0.714 175.405 176.094 0.041 0.000 1.115 43 V CA -1.292 60.984 62.300 -0.039 0.000 0.998 43 V CB 2.791 34.472 31.823 -0.237 0.000 1.042 43 V HN -0.014 nan 8.190 nan 0.000 0.433 44 I N 2.507 123.083 120.570 0.010 0.000 2.465 44 I HA 0.450 4.621 4.170 0.002 0.000 0.291 44 I C -0.763 175.369 176.117 0.024 0.000 1.014 44 I CA -0.639 60.702 61.300 0.068 0.000 1.093 44 I CB 2.084 40.107 38.000 0.038 0.000 1.267 44 I HN 0.472 nan 8.210 nan 0.000 0.431 45 L N 6.558 127.810 121.223 0.049 0.000 2.257 45 L HA 0.399 4.740 4.340 0.002 0.000 0.290 45 L C -0.745 176.140 176.870 0.025 0.000 1.044 45 L CA -0.571 54.280 54.840 0.019 0.000 0.810 45 L CB 1.335 43.403 42.059 0.015 0.000 1.193 45 L HN 0.381 nan 8.230 nan 0.000 0.425 46 L N 5.063 126.291 121.223 0.009 0.000 2.305 46 L HA 0.429 4.770 4.340 0.002 0.000 0.284 46 L C -0.336 176.534 176.870 0.000 0.000 1.013 46 L CA -0.395 54.447 54.840 0.004 0.000 0.819 46 L CB 1.272 43.329 42.059 -0.004 0.000 1.227 46 L HN 0.354 nan 8.230 nan 0.000 0.417 47 K N 4.047 124.447 120.400 0.001 0.000 2.213 47 K HA 0.566 4.887 4.320 0.002 0.000 0.270 47 K C -0.644 175.952 176.600 -0.005 0.000 1.002 47 K CA -0.083 56.203 56.287 -0.001 0.000 0.868 47 K CB 1.054 33.554 32.500 0.001 0.000 1.093 47 K HN 0.715 nan 8.250 nan 0.000 0.454 48 N N 0.856 119.552 118.700 -0.006 0.000 2.483 48 N HA 0.172 4.913 4.740 0.002 0.000 0.153 48 N C 0.503 176.011 175.510 -0.005 0.000 1.848 48 N CA 0.305 53.351 53.050 -0.006 0.000 1.345 48 N CB 0.038 38.520 38.487 -0.009 0.000 0.966 48 N HN 0.481 nan 8.380 nan 0.000 0.590 49 T N 0.947 115.498 114.554 -0.005 0.000 2.624 49 T HA -0.083 4.268 4.350 0.002 0.000 0.268 49 T C 0.896 175.594 174.700 -0.002 0.000 1.041 49 T CA 2.075 64.174 62.100 -0.003 0.000 1.159 49 T CB -0.222 68.644 68.868 -0.003 0.000 0.863 49 T HN 0.320 nan 8.240 nan 0.000 0.434 50 V N -2.185 117.729 119.914 -0.001 0.000 3.181 50 V HA 0.741 4.862 4.120 0.002 0.000 0.314 50 V C -0.525 175.569 176.094 -0.001 0.000 1.173 50 V CA -1.075 61.225 62.300 -0.000 0.000 1.052 50 V CB 2.175 33.999 31.823 0.002 0.000 1.123 50 V HN 0.003 nan 8.190 nan 0.000 0.454 51 S N 2.313 118.014 115.700 0.000 0.000 2.410 51 S HA 0.418 4.889 4.470 0.002 0.000 0.304 51 S C -0.229 174.371 174.600 0.000 0.000 1.095 51 S CA -0.597 57.603 58.200 -0.000 0.000 1.089 51 S CB 0.348 63.548 63.200 0.000 0.000 0.968 51 S HN 0.901 nan 8.310 nan 0.000 0.480 52 Q N 2.801 122.601 119.800 -0.000 0.000 2.230 52 Q HA 0.590 4.931 4.340 0.002 0.000 0.248 52 Q C -0.617 175.379 176.000 -0.006 0.000 0.915 52 Q CA -0.692 55.113 55.803 0.002 0.000 0.900 52 Q CB 1.097 29.839 28.738 0.006 0.000 1.229 52 Q HN 0.606 nan 8.270 nan 0.000 0.439 53 M N 3.282 122.874 119.600 -0.013 0.000 2.088 53 M HA 0.351 4.833 4.480 0.002 0.000 0.346 53 M C -1.711 174.546 176.300 -0.072 0.000 1.111 53 M CA -0.754 54.509 55.300 -0.063 0.000 1.017 53 M CB 1.196 33.738 32.600 -0.098 0.000 1.568 53 M HN 0.595 nan 8.290 nan 0.000 0.445 54 V N 5.986 125.853 119.914 -0.079 0.000 2.398 54 V HA 0.319 4.440 4.120 0.002 0.000 0.286 54 V C -0.882 175.170 176.094 -0.069 0.000 1.026 54 V CA -0.638 61.653 62.300 -0.014 0.000 0.868 54 V CB 1.073 32.905 31.823 0.015 0.000 0.982 54 V HN 0.673 nan 8.190 nan 0.000 0.443 55 Y N 3.275 123.608 120.300 0.054 0.000 2.335 55 Y HA 0.216 4.766 4.550 0.001 0.000 0.331 55 Y C 1.532 177.474 175.900 0.070 0.000 1.094 55 Y CA -0.061 58.083 58.100 0.073 0.000 1.253 55 Y CB 1.085 39.579 38.460 0.056 0.000 1.203 55 Y HN 0.574 nan 8.280 nan 0.000 0.508 56 K N 0.413 120.933 120.400 0.201 0.000 2.211 56 K HA -0.126 4.195 4.320 0.002 0.000 0.203 56 K C 1.824 178.503 176.600 0.132 0.000 1.050 56 K CA 1.577 57.939 56.287 0.125 0.000 0.945 56 K CB -0.096 32.455 32.500 0.085 0.000 0.732 56 K HN 0.827 nan 8.250 nan 0.000 0.451 57 T N -1.056 113.608 114.554 0.185 0.000 2.897 57 T HA -0.098 4.253 4.350 0.002 0.000 0.271 57 T C 1.831 176.588 174.700 0.095 0.000 1.084 57 T CA 1.154 63.331 62.100 0.128 0.000 1.123 57 T CB -0.117 68.823 68.868 0.119 0.000 0.865 57 T HN 0.154 nan 8.240 nan 0.000 0.496 58 A N 0.364 123.253 122.820 0.116 0.000 2.308 58 A HA 0.526 4.847 4.320 0.002 0.000 0.217 58 A C 0.844 178.475 177.584 0.079 0.000 1.216 58 A CA -0.444 51.646 52.037 0.088 0.000 0.864 58 A CB -0.177 18.883 19.000 0.101 0.000 0.902 58 A HN 0.587 nan 8.150 nan 0.000 0.499 59 I N 0.910 121.526 120.570 0.077 0.000 2.396 59 I HA 0.128 4.299 4.170 0.002 0.000 0.292 59 I C 1.546 177.697 176.117 0.057 0.000 0.999 59 I CA -0.016 61.324 61.300 0.067 0.000 1.310 59 I CB 1.924 39.956 38.000 0.053 0.000 1.404 59 I HN 0.336 nan 8.210 nan 0.000 0.496 60 S N 2.723 118.467 115.700 0.073 0.000 2.452 60 S HA 0.087 4.558 4.470 0.002 0.000 0.225 60 S C 0.749 175.372 174.600 0.040 0.000 1.057 60 S CA 0.077 58.307 58.200 0.050 0.000 0.949 60 S CB 0.545 63.776 63.200 0.051 0.000 0.836 60 S HN 0.682 nan 8.310 nan 0.000 0.518 61 T N 0.855 115.462 114.554 0.088 0.000 2.982 61 T HA 0.572 4.923 4.350 0.002 0.000 0.321 61 T C -2.014 172.770 174.700 0.140 0.000 1.229 61 T CA -0.532 61.609 62.100 0.069 0.000 1.044 61 T CB 1.871 70.746 68.868 0.010 0.000 1.184 61 T HN 0.102 nan 8.240 nan 0.000 0.477 62 V N 4.860 124.834 119.914 0.100 0.000 2.370 62 V HA 0.582 4.703 4.120 0.002 0.000 0.283 62 V C -0.316 175.876 176.094 0.164 0.000 1.023 62 V CA -0.569 61.811 62.300 0.133 0.000 0.857 62 V CB 1.544 33.444 31.823 0.128 0.000 0.985 62 V HN 0.756 nan 8.190 nan 0.000 0.443 63 V N 7.779 127.796 119.914 0.171 0.000 2.350 63 V HA 0.377 4.498 4.120 0.002 0.000 0.285 63 V C -2.389 173.771 176.094 0.111 0.000 1.014 63 V CA -1.976 60.418 62.300 0.158 0.000 0.831 63 V CB 1.690 33.638 31.823 0.208 0.000 1.000 63 V HN 0.708 nan 8.190 nan 0.000 0.433 64 P HA 0.144 nan 4.420 nan 0.000 0.271 64 P C 0.895 178.216 177.300 0.035 0.000 1.218 64 P CA -0.107 63.013 63.100 0.034 0.000 0.780 64 P CB 0.763 32.469 31.700 0.011 0.000 0.901 65 S N 2.240 117.950 115.700 0.016 0.000 2.522 65 S HA -0.034 4.437 4.470 0.002 0.000 0.227 65 S C 0.641 175.249 174.600 0.014 0.000 0.986 65 S CA 0.170 58.380 58.200 0.018 0.000 0.929 65 S CB -0.518 62.686 63.200 0.007 0.000 0.769 65 S HN 0.607 nan 8.310 nan 0.000 0.529 66 R N -0.668 119.836 120.500 0.008 0.000 2.764 66 R HA 0.686 5.027 4.340 0.002 0.000 0.270 66 R C -3.642 172.662 176.300 0.007 0.000 1.014 66 R CA -2.202 53.902 56.100 0.007 0.000 0.904 66 R CB -0.430 29.870 30.300 -0.001 0.000 1.236 66 R HN -0.115 nan 8.270 nan 0.000 0.466 67 P HA 0.099 nan 4.420 nan 0.000 0.266 67 P C -0.989 176.311 177.300 0.001 0.000 1.195 67 P CA -0.329 62.779 63.100 0.014 0.000 0.768 67 P CB 0.736 32.444 31.700 0.013 0.000 0.838 68 V N 3.343 123.258 119.914 0.001 0.000 2.789 68 V HA 0.417 4.538 4.120 0.002 0.000 0.311 68 V C 0.204 176.296 176.094 -0.003 0.000 1.073 68 V CA -0.880 61.405 62.300 -0.024 0.000 0.921 68 V CB 2.163 33.935 31.823 -0.085 0.000 1.009 68 V HN 0.440 nan 8.190 nan 0.000 0.426 69 R N 3.417 123.912 120.500 -0.008 0.000 2.210 69 R HA 0.477 4.818 4.340 0.002 0.000 0.338 69 R C -0.607 175.699 176.300 0.010 0.000 1.062 69 R CA -0.553 55.551 56.100 0.007 0.000 0.902 69 R CB 0.664 30.966 30.300 0.004 0.000 1.050 69 R HN 0.669 nan 8.270 nan 0.000 0.461 70 L N 7.092 128.337 121.223 0.037 0.000 2.485 70 L HA 0.190 4.531 4.340 0.002 0.000 0.275 70 L C -1.852 175.039 176.870 0.034 0.000 1.207 70 L CA -0.609 54.263 54.840 0.053 0.000 0.855 70 L CB 1.023 43.135 42.059 0.088 0.000 1.114 70 L HN 0.685 nan 8.230 nan 0.000 0.485 71 P HA 0.246 nan 4.420 nan 0.000 0.260 71 P C -0.457 176.861 177.300 0.030 0.000 1.203 71 P CA 0.015 63.130 63.100 0.026 0.000 0.866 71 P CB 0.579 32.291 31.700 0.021 0.000 1.163 72 S N -0.930 114.795 115.700 0.041 0.000 3.795 72 S HA 0.084 4.555 4.470 0.002 0.000 0.682 72 S C 0.862 175.486 174.600 0.039 0.000 1.792 72 S CA 0.629 58.854 58.200 0.042 0.000 1.892 72 S CB -1.824 61.395 63.200 0.031 0.000 0.343 72 S HN 0.768 nan 8.310 nan 0.000 1.341 73 G N 1.460 110.284 108.800 0.040 0.000 2.338 73 G HA2 -0.057 3.904 3.960 0.002 0.000 0.296 73 G HA3 -0.057 3.904 3.960 0.002 0.000 0.296 73 G C -0.301 174.624 174.900 0.042 0.000 1.040 73 G CA 0.943 46.065 45.100 0.036 0.000 1.004 73 G HN 1.220 nan 8.290 nan 0.000 0.509 74 D N 0.000 120.436 120.400 0.060 0.000 0.000 74 D HA 0.000 4.641 4.640 0.002 0.000 0.000 74 D CA 0.000 54.044 54.000 0.074 0.000 0.000 74 D CB 0.000 40.838 40.800 0.063 0.000 0.000 74 D HN 0.000 nan 8.370 nan 0.000 0.000