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 3gxz_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.837 176.870 -0.055 0.000 1.165 1 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 1 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 2 G N 1.647 110.427 108.800 -0.033 0.000 2.596 2 G HA2 -0.277 3.683 3.960 0.000 0.000 0.258 2 G HA3 -0.277 3.683 3.960 0.000 0.000 0.258 2 G C 0.040 174.985 174.900 0.075 0.000 1.207 2 G CA 0.230 45.343 45.100 0.021 0.000 0.954 2 G HN 0.839 nan 8.290 nan 0.000 0.551 3 K N -0.523 119.924 120.400 0.079 0.000 3.071 3 K HA -0.266 4.054 4.320 0.000 0.000 0.265 3 K C 1.111 177.709 176.600 -0.003 0.000 1.060 3 K CA 1.236 57.527 56.287 0.006 0.000 0.767 3 K CB -2.000 30.496 32.500 -0.007 0.000 1.241 3 K HN 1.271 nan 8.250 nan 0.000 0.486 4 F N -0.385 119.584 119.950 0.032 0.000 2.234 4 F HA -0.157 4.370 4.527 0.000 0.000 0.299 4 F C 2.100 177.932 175.800 0.053 0.000 1.087 4 F CA 1.065 59.088 58.000 0.039 0.000 1.340 4 F CB -0.601 38.424 39.000 0.041 0.000 1.031 4 F HN 0.114 nan 8.300 nan 0.000 0.500 5 S N -0.410 114.612 115.700 -1.130 0.000 2.555 5 S HA -0.124 4.346 4.470 0.000 0.000 0.230 5 S C 1.632 176.077 174.600 -0.258 0.000 0.978 5 S CA 0.713 58.433 58.200 -0.799 0.000 0.934 5 S CB -0.761 61.916 63.200 -0.873 0.000 0.766 5 S HN 0.693 nan 8.310 nan 0.000 0.533 6 Q N 0.964 120.667 119.800 -0.161 0.000 2.378 6 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 6 Q C 1.152 177.160 176.000 0.014 0.000 0.954 6 Q CA 1.385 57.155 55.803 -0.056 0.000 0.901 6 Q CB 0.157 28.873 28.738 -0.037 0.000 0.981 6 Q HN 0.893 nan 8.270 nan 0.000 0.483 7 T N -4.475 110.110 114.554 0.052 0.000 3.403 7 T HA 0.365 4.715 4.350 0.000 0.000 0.308 7 T C -0.148 174.680 174.700 0.213 0.000 0.952 7 T CA -0.584 61.591 62.100 0.125 0.000 0.970 7 T CB -0.333 68.594 68.868 0.100 0.000 1.189 7 T HN -0.001 nan 8.240 nan 0.000 0.528 8 c N 1.571 120.296 118.600 0.209 0.000 2.994 8 c HA 0.962 5.532 4.570 0.000 0.000 0.304 8 c C -1.191 173.057 174.090 0.263 0.000 1.273 8 c CA -1.232 55.249 56.329 0.253 0.000 1.537 8 c CB 1.259 43.958 42.510 0.316 0.000 2.001 8 c HN 0.730 nan 8.230 nan 0.000 0.471 9 Y N -0.557 119.801 120.300 0.096 0.000 2.705 9 Y HA 0.682 5.232 4.550 0.000 0.000 0.332 9 Y C -0.291 175.633 175.900 0.040 0.000 1.221 9 Y CA -0.902 57.224 58.100 0.042 0.000 1.059 9 Y CB 0.327 38.776 38.460 -0.019 0.000 1.298 9 Y HN 0.679 nan 8.280 nan 0.000 0.459 10 N N 0.703 119.505 118.700 0.169 0.000 2.642 10 N HA -0.175 4.565 4.740 0.000 0.000 0.269 10 N C -1.630 173.869 175.510 -0.019 0.000 1.073 10 N CA 0.971 54.051 53.050 0.050 0.000 0.748 10 N CB -0.777 37.694 38.487 -0.027 0.000 0.894 10 N HN 0.813 nan 8.380 nan 0.000 0.548 11 S N 0.178 115.914 115.700 0.059 0.000 2.608 11 S HA 0.949 5.419 4.470 0.000 0.000 0.291 11 S C 0.053 174.686 174.600 0.054 0.000 1.146 11 S CA -0.063 58.182 58.200 0.074 0.000 1.043 11 S CB 1.980 65.299 63.200 0.199 0.000 1.037 11 S HN 0.737 nan 8.310 nan 0.000 0.520 12 A N 1.482 124.320 122.820 0.031 0.000 2.587 12 A HA 0.823 5.143 4.320 0.000 0.000 0.293 12 A C -1.521 176.069 177.584 0.011 0.000 1.087 12 A CA -0.599 51.451 52.037 0.022 0.000 0.692 12 A CB 0.960 19.964 19.000 0.008 0.000 1.291 12 A HN 0.730 nan 8.150 nan 0.000 0.407 13 I N 0.818 121.394 120.570 0.011 0.000 2.447 13 I HA 0.408 4.578 4.170 0.000 0.000 0.287 13 I C -0.779 175.337 176.117 -0.002 0.000 1.023 13 I CA -0.373 60.928 61.300 0.001 0.000 1.083 13 I CB 2.128 40.130 38.000 0.005 0.000 1.245 13 I HN 0.672 nan 8.210 nan 0.000 0.434 14 Q N 4.859 124.655 119.800 -0.007 0.000 2.363 14 Q HA 0.599 4.940 4.340 0.000 0.000 0.265 14 Q C 0.229 176.223 176.000 -0.009 0.000 1.032 14 Q CA 0.493 56.292 55.803 -0.006 0.000 0.746 14 Q CB 1.593 30.328 28.738 -0.006 0.000 1.237 14 Q HN 0.856 nan 8.270 nan 0.000 0.475 15 G N 2.362 111.157 108.800 -0.010 0.000 2.595 15 G HA2 -0.360 3.600 3.960 0.000 0.000 0.297 15 G HA3 -0.360 3.600 3.960 0.000 0.000 0.297 15 G C 0.561 175.452 174.900 -0.015 0.000 1.181 15 G CA 0.620 45.713 45.100 -0.012 0.000 0.963 15 G HN 1.236 nan 8.290 nan 0.000 0.541 16 S N -0.450 115.241 115.700 -0.014 0.000 2.578 16 S HA 0.609 5.079 4.470 0.000 0.000 0.231 16 S C 0.353 174.946 174.600 -0.012 0.000 0.994 16 S CA 0.753 58.944 58.200 -0.015 0.000 0.956 16 S CB 0.761 63.953 63.200 -0.013 0.000 0.870 16 S HN 1.164 nan 8.310 nan 0.000 0.494 17 V N 2.642 122.549 119.914 -0.012 0.000 2.427 17 V HA 0.568 4.688 4.120 0.000 0.000 0.286 17 V C -0.359 175.721 176.094 -0.024 0.000 1.034 17 V CA -0.829 61.463 62.300 -0.014 0.000 0.893 17 V CB 1.403 33.220 31.823 -0.010 0.000 0.982 17 V HN 0.579 nan 8.190 nan 0.000 0.452 18 L N 5.096 126.295 121.223 -0.041 0.000 2.307 18 L HA 0.787 5.127 4.340 0.000 0.000 0.284 18 L C -0.093 176.732 176.870 -0.075 0.000 1.023 18 L CA 0.657 55.457 54.840 -0.065 0.000 0.810 18 L CB 2.025 44.015 42.059 -0.115 0.000 1.231 18 L HN 0.698 nan 8.230 nan 0.000 0.423 19 T N 3.100 117.619 114.554 -0.059 0.000 2.876 19 T HA 0.750 5.100 4.350 0.000 0.000 0.289 19 T C -0.888 173.781 174.700 -0.052 0.000 1.014 19 T CA -0.594 61.474 62.100 -0.055 0.000 0.986 19 T CB 1.626 70.472 68.868 -0.037 0.000 1.021 19 T HN 0.661 nan 8.240 nan 0.000 0.458 20 S N 0.474 116.136 115.700 -0.062 0.000 2.587 20 S HA 0.650 5.120 4.470 0.000 0.000 0.269 20 S C -1.269 173.268 174.600 -0.104 0.000 1.154 20 S CA -0.703 57.462 58.200 -0.059 0.000 0.824 20 S CB 1.815 65.037 63.200 0.036 0.000 1.118 20 S HN 0.699 nan 8.310 nan 0.000 0.462 21 T N 1.802 116.216 114.554 -0.233 0.000 2.770 21 T HA 0.597 4.947 4.350 0.000 0.000 0.283 21 T C -0.772 173.859 174.700 -0.114 0.000 0.988 21 T CA -0.324 61.604 62.100 -0.287 0.000 0.957 21 T CB 0.243 68.705 68.868 -0.677 0.000 0.930 21 T HN 0.601 nan 8.240 nan 0.000 0.443 22 c N 2.687 121.359 118.600 0.119 0.000 2.561 22 c HA 0.459 5.029 4.570 0.000 0.000 0.319 22 c C 0.340 174.609 174.090 0.297 0.000 1.198 22 c CA -1.190 55.277 56.329 0.229 0.000 1.665 22 c CB 1.298 43.897 42.510 0.147 0.000 2.258 22 c HN 0.851 nan 8.230 nan 0.000 0.493 23 E N 1.781 122.121 120.200 0.233 0.000 2.290 23 E HA 0.208 4.558 4.350 0.000 0.000 0.277 23 E C -0.118 176.440 176.600 -0.070 0.000 1.035 23 E CA 0.017 56.374 56.400 -0.070 0.000 0.873 23 E CB 0.656 30.332 29.700 -0.041 0.000 1.029 23 E HN 0.436 nan 8.360 nan 0.000 0.419 24 R N 1.199 121.614 120.500 -0.141 0.000 2.784 24 R HA -0.034 4.306 4.340 0.000 0.000 0.266 24 R C 1.758 178.012 176.300 -0.078 0.000 1.044 24 R CA 0.543 56.594 56.100 -0.082 0.000 1.151 24 R CB 0.166 30.415 30.300 -0.086 0.000 1.037 24 R HN 0.752 nan 8.270 nan 0.000 0.478 25 T N -0.904 113.624 114.554 -0.044 0.000 2.649 25 T HA -0.226 4.124 4.350 0.000 0.000 0.268 25 T C 0.458 175.130 174.700 -0.047 0.000 1.036 25 T CA 1.350 63.429 62.100 -0.034 0.000 1.157 25 T CB -0.264 68.591 68.868 -0.022 0.000 0.861 25 T HN 0.753 nan 8.240 nan 0.000 0.445 26 N N 0.782 119.448 118.700 -0.056 0.000 2.455 26 N HA 0.519 5.259 4.740 0.000 0.000 0.285 26 N C -0.048 175.419 175.510 -0.071 0.000 1.080 26 N CA -0.408 52.606 53.050 -0.060 0.000 0.932 26 N CB 2.092 40.556 38.487 -0.037 0.000 1.610 26 N HN 0.613 nan 8.380 nan 0.000 0.493 27 G N 0.953 109.695 108.800 -0.096 0.000 2.217 27 G HA2 0.108 4.068 3.960 0.000 0.000 0.173 27 G HA3 0.108 4.068 3.960 0.000 0.000 0.173 27 G C -0.161 174.631 174.900 -0.180 0.000 1.324 27 G CA -0.183 44.859 45.100 -0.097 0.000 1.225 27 G HN 0.738 nan 8.290 nan 0.000 0.494 28 G N -1.210 107.490 108.800 -0.167 0.000 2.829 28 G HA2 0.624 4.584 3.960 0.000 0.000 0.173 28 G HA3 0.624 4.584 3.960 0.000 0.000 0.173 28 G C -0.874 173.739 174.900 -0.477 0.000 1.476 28 G CA -0.293 44.684 45.100 -0.205 0.000 1.072 28 G HN 0.769 nan 8.290 nan 0.000 0.577 29 Y N -1.058 119.279 120.300 0.061 0.000 2.576 29 Y HA 0.498 5.048 4.550 0.000 0.000 0.346 29 Y C 0.122 176.040 175.900 0.030 0.000 1.018 29 Y CA -0.907 57.231 58.100 0.064 0.000 1.050 29 Y CB 2.251 40.776 38.460 0.108 0.000 1.280 29 Y HN 0.519 nan 8.280 nan 0.000 0.474 30 N N -0.300 118.500 118.700 0.167 0.000 2.235 30 N HA 0.385 5.125 4.740 0.000 0.000 0.293 30 N C -1.809 173.733 175.510 0.055 0.000 1.083 30 N CA -0.399 52.702 53.050 0.085 0.000 0.801 30 N CB 1.847 40.362 38.487 0.047 0.000 1.559 30 N HN 0.602 nan 8.380 nan 0.000 0.472 31 T N 1.498 116.065 114.554 0.021 0.000 2.770 31 T HA 0.343 4.693 4.350 0.000 0.000 0.297 31 T C -0.332 174.360 174.700 -0.013 0.000 0.997 31 T CA -0.421 61.669 62.100 -0.016 0.000 0.949 31 T CB 0.492 69.338 68.868 -0.036 0.000 0.941 31 T HN 0.575 nan 8.240 nan 0.000 0.457 32 S N 2.407 118.095 115.700 -0.019 0.000 2.677 32 S HA 0.911 5.381 4.470 0.000 0.000 0.304 32 S C -0.305 174.275 174.600 -0.035 0.000 1.108 32 S CA -0.868 57.320 58.200 -0.019 0.000 0.944 32 S CB 1.855 65.046 63.200 -0.014 0.000 1.127 32 S HN 0.661 nan 8.310 nan 0.000 0.511 33 S N 0.268 115.950 115.700 -0.030 0.000 2.599 33 S HA 0.794 5.264 4.470 0.000 0.000 0.287 33 S C -1.016 173.564 174.600 -0.033 0.000 1.105 33 S CA -0.829 57.349 58.200 -0.037 0.000 0.899 33 S CB 1.383 64.569 63.200 -0.025 0.000 1.100 33 S HN 0.941 nan 8.310 nan 0.000 0.482 34 I N 1.565 122.110 120.570 -0.041 0.000 2.571 34 I HA 0.359 4.529 4.170 0.000 0.000 0.289 34 I C -1.653 174.458 176.117 -0.010 0.000 1.115 34 I CA -0.385 60.900 61.300 -0.025 0.000 1.045 34 I CB 2.022 39.998 38.000 -0.041 0.000 1.238 34 I HN 0.825 nan 8.210 nan 0.000 0.424 35 D N 7.121 127.529 120.400 0.014 0.000 2.317 35 D HA 0.233 4.873 4.640 0.000 0.000 0.252 35 D C 0.647 176.968 176.300 0.036 0.000 1.174 35 D CA -0.020 53.995 54.000 0.024 0.000 0.866 35 D CB 1.300 42.126 40.800 0.044 0.000 1.127 35 D HN 0.499 nan 8.370 nan 0.000 0.467 36 L N 3.591 124.829 121.223 0.024 0.000 2.591 36 L HA -0.009 4.331 4.340 0.000 0.000 0.228 36 L C 1.923 178.813 176.870 0.033 0.000 1.133 36 L CA -0.141 54.718 54.840 0.031 0.000 0.880 36 L CB -0.323 41.738 42.059 0.003 0.000 1.033 36 L HN 0.401 nan 8.230 nan 0.000 0.450 37 N N -0.080 118.643 118.700 0.040 0.000 2.223 37 N HA -0.182 4.558 4.740 0.000 0.000 0.185 37 N C 1.407 176.960 175.510 0.072 0.000 1.016 37 N CA 1.590 54.662 53.050 0.037 0.000 0.863 37 N CB -0.421 38.081 38.487 0.025 0.000 0.983 37 N HN 0.337 nan 8.380 nan 0.000 0.429 38 S N -1.454 114.316 115.700 0.117 0.000 2.575 38 S HA 0.363 4.833 4.470 0.000 0.000 0.237 38 S C 1.166 175.832 174.600 0.110 0.000 0.975 38 S CA -0.579 57.706 58.200 0.141 0.000 0.960 38 S CB 0.412 63.727 63.200 0.192 0.000 0.822 38 S HN 0.082 nan 8.310 nan 0.000 0.472 39 V N 1.576 121.555 119.914 0.109 0.000 3.455 39 V HA 0.456 4.576 4.120 0.000 0.000 0.250 39 V C 0.535 176.741 176.094 0.186 0.000 1.230 39 V CA 0.441 62.842 62.300 0.167 0.000 1.105 39 V CB 0.262 32.206 31.823 0.201 0.000 0.850 39 V HN 0.747 nan 8.190 nan 0.000 0.461 40 I N -0.953 119.651 120.570 0.056 0.000 3.145 40 I HA 0.794 4.964 4.170 0.000 0.000 0.313 40 I C -1.055 175.041 176.117 -0.035 0.000 1.122 40 I CA -0.750 60.523 61.300 -0.045 0.000 0.987 40 I CB 2.502 40.351 38.000 -0.252 0.000 1.236 40 I HN 0.269 nan 8.210 nan 0.000 0.453 41 E N 1.777 121.943 120.200 -0.057 0.000 2.449 41 E HA 0.400 4.750 4.350 0.000 0.000 0.278 41 E C -1.782 174.785 176.600 -0.055 0.000 0.992 41 E CA -0.987 55.391 56.400 -0.036 0.000 0.807 41 E CB 1.931 31.628 29.700 -0.005 0.000 1.350 41 E HN 0.636 nan 8.360 nan 0.000 0.462 42 N N 0.884 119.560 118.700 -0.041 0.000 2.444 42 N HA 0.264 5.004 4.740 0.000 0.000 0.262 42 N C -1.855 173.638 175.510 -0.028 0.000 0.974 42 N CA -0.558 52.467 53.050 -0.041 0.000 0.933 42 N CB 1.809 40.273 38.487 -0.039 0.000 1.137 42 N HN 0.340 nan 8.380 nan 0.000 0.498 43 V N 4.013 123.911 119.914 -0.027 0.000 2.293 43 V HA 0.223 4.343 4.120 0.000 0.000 0.275 43 V C 0.029 176.114 176.094 -0.016 0.000 1.021 43 V CA -0.468 61.822 62.300 -0.016 0.000 0.815 43 V CB 0.666 32.483 31.823 -0.010 0.000 1.025 43 V HN 0.927 nan 8.190 nan 0.000 0.448 44 D N 4.765 125.157 120.400 -0.013 0.000 2.737 44 D HA -0.201 4.439 4.640 0.000 0.000 0.233 44 D C 1.208 177.499 176.300 -0.015 0.000 1.155 44 D CA 2.098 56.090 54.000 -0.012 0.000 0.667 44 D CB -1.043 39.752 40.800 -0.008 0.000 1.060 44 D HN 1.297 nan 8.370 nan 0.000 0.427 45 G N -2.140 106.648 108.800 -0.020 0.000 2.194 45 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 45 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 45 G C 0.336 175.218 174.900 -0.029 0.000 0.987 45 G CA 0.333 45.419 45.100 -0.023 0.000 0.635 45 G HN 0.759 nan 8.290 nan 0.000 0.520 46 S N 0.347 116.028 115.700 -0.031 0.000 2.472 46 S HA 0.733 5.203 4.470 0.000 0.000 0.303 46 S C 0.215 174.779 174.600 -0.059 0.000 1.099 46 S CA -0.645 57.531 58.200 -0.040 0.000 1.077 46 S CB 1.688 64.871 63.200 -0.029 0.000 1.031 46 S HN 0.423 nan 8.310 nan 0.000 0.487 47 L N 3.687 124.857 121.223 -0.088 0.000 2.371 47 L HA 0.507 4.847 4.340 0.000 0.000 0.272 47 L C 0.276 177.044 176.870 -0.170 0.000 1.124 47 L CA -0.196 54.561 54.840 -0.139 0.000 0.816 47 L CB 0.600 42.549 42.059 -0.185 0.000 1.129 47 L HN 0.665 nan 8.230 nan 0.000 0.448 48 K N 1.221 121.512 120.400 -0.182 0.000 2.495 48 K HA 0.454 4.774 4.320 0.000 0.000 0.268 48 K C -1.792 174.695 176.600 -0.189 0.000 1.008 48 K CA -1.039 55.143 56.287 -0.174 0.000 0.882 48 K CB 1.048 33.534 32.500 -0.024 0.000 1.443 48 K HN 0.226 nan 8.250 nan 0.000 0.447 49 W N 1.548 122.858 121.300 0.018 0.000 2.272 49 W HA 0.219 4.879 4.660 0.000 0.000 0.318 49 W C 0.255 176.784 176.519 0.017 0.000 1.255 49 W CA -0.204 57.152 57.345 0.019 0.000 1.200 49 W CB 1.001 30.474 29.460 0.021 0.000 1.170 49 W HN 0.425 nan 8.180 nan 0.000 0.549 50 Q N 5.421 125.375 119.800 0.256 0.000 2.349 50 Q HA 0.194 4.534 4.340 0.000 0.000 0.254 50 Q C -1.727 174.361 176.000 0.146 0.000 0.980 50 Q CA -1.790 54.106 55.803 0.155 0.000 0.924 50 Q CB 0.904 29.708 28.738 0.109 0.000 1.209 50 Q HN 0.190 nan 8.270 nan 0.000 0.445 51 P HA 0.205 nan 4.420 nan 0.000 0.276 51 P C -0.848 176.491 177.300 0.066 0.000 1.261 51 P CA -0.354 62.794 63.100 0.081 0.000 0.800 51 P CB 1.599 33.338 31.700 0.064 0.000 1.066 52 S N -0.546 115.189 115.700 0.058 0.000 2.688 52 S HA 0.455 4.925 4.470 0.000 0.000 0.275 52 S C -0.318 174.321 174.600 0.065 0.000 1.175 52 S CA -0.468 57.768 58.200 0.061 0.000 0.818 52 S CB 0.753 63.995 63.200 0.069 0.000 1.157 52 S HN 0.677 nan 8.310 nan 0.000 0.482 53 N N 0.500 119.253 118.700 0.087 0.000 2.116 53 N HA 0.094 4.834 4.740 0.000 0.000 0.230 53 N C 0.701 176.292 175.510 0.136 0.000 1.326 53 N CA -0.208 52.892 53.050 0.082 0.000 0.867 53 N CB -0.501 38.017 38.487 0.053 0.000 1.174 53 N HN 0.400 nan 8.380 nan 0.000 0.506 54 F N 2.217 122.163 119.950 -0.006 0.000 2.126 54 F HA 0.072 4.599 4.527 0.000 0.000 0.299 54 F C 1.619 177.426 175.800 0.010 0.000 1.096 54 F CA 1.079 59.078 58.000 -0.003 0.000 1.255 54 F CB -0.021 38.969 39.000 -0.016 0.000 0.997 54 F HN -0.066 nan 8.300 nan 0.000 0.479 55 I N 0.210 120.721 120.570 -0.099 0.000 2.353 55 I HA -0.189 3.981 4.170 0.000 0.000 0.248 55 I C 1.766 177.812 176.117 -0.118 0.000 1.119 55 I CA 1.286 62.460 61.300 -0.211 0.000 1.417 55 I CB -1.232 36.709 38.000 -0.099 0.000 1.078 55 I HN 0.206 nan 8.210 nan 0.000 0.421 56 E N -0.005 120.172 120.200 -0.038 0.000 2.474 56 E HA -0.039 4.311 4.350 0.000 0.000 0.194 56 E C 1.249 177.862 176.600 0.022 0.000 1.041 56 E CA 0.748 57.143 56.400 -0.008 0.000 0.874 56 E CB 0.161 29.862 29.700 0.002 0.000 0.914 56 E HN 0.498 nan 8.360 nan 0.000 0.498 57 T N -3.588 110.984 114.554 0.030 0.000 3.192 57 T HA 0.293 4.643 4.350 0.000 0.000 0.295 57 T C 0.276 175.040 174.700 0.107 0.000 0.947 57 T CA -0.466 61.665 62.100 0.052 0.000 0.916 57 T CB -0.436 68.430 68.868 -0.004 0.000 1.169 57 T HN 0.001 nan 8.240 nan 0.000 0.540 58 c N 1.967 120.627 118.600 0.100 0.000 2.771 58 c HA 0.986 5.556 4.570 0.000 0.000 0.333 58 c C -0.166 173.960 174.090 0.061 0.000 1.267 58 c CA -1.154 55.270 56.329 0.158 0.000 1.721 58 c CB 1.970 44.577 42.510 0.162 0.000 2.222 58 c HN 0.873 nan 8.230 nan 0.000 0.485 59 R N 0.082 120.623 120.500 0.069 0.000 2.752 59 R HA 0.432 4.772 4.340 0.000 0.000 0.271 59 R C -1.256 175.021 176.300 -0.039 0.000 1.026 59 R CA -0.543 55.531 56.100 -0.042 0.000 0.901 59 R CB 0.438 30.673 30.300 -0.109 0.000 1.243 59 R HN 0.688 nan 8.270 nan 0.000 0.463 60 N N 0.741 119.402 118.700 -0.065 0.000 2.669 60 N HA -0.176 4.564 4.740 0.000 0.000 0.266 60 N C -0.611 174.897 175.510 -0.004 0.000 1.024 60 N CA 1.716 54.742 53.050 -0.040 0.000 0.766 60 N CB -1.313 37.146 38.487 -0.047 0.000 0.898 60 N HN 0.833 nan 8.380 nan 0.000 0.548 61 T N -1.777 112.778 114.554 0.002 0.000 2.860 61 T HA 0.445 4.795 4.350 0.000 0.000 0.299 61 T C 0.265 174.991 174.700 0.043 0.000 1.045 61 T CA -0.320 61.812 62.100 0.054 0.000 1.071 61 T CB 1.909 70.830 68.868 0.088 0.000 0.985 61 T HN 0.323 nan 8.240 nan 0.000 0.537 62 Q N 0.233 120.066 119.800 0.056 0.000 2.426 62 Q HA 0.426 4.766 4.340 0.000 0.000 0.278 62 Q C -1.701 174.324 176.000 0.041 0.000 1.007 62 Q CA -1.091 54.736 55.803 0.039 0.000 0.850 62 Q CB 2.389 31.144 28.738 0.028 0.000 1.427 62 Q HN 0.615 nan 8.270 nan 0.000 0.391 63 L N 1.646 122.887 121.223 0.031 0.000 2.331 63 L HA 0.598 4.939 4.340 0.000 0.000 0.278 63 L C -0.903 175.980 176.870 0.021 0.000 1.106 63 L CA 0.332 55.188 54.840 0.027 0.000 0.824 63 L CB 1.041 43.114 42.059 0.022 0.000 1.142 63 L HN 0.763 nan 8.230 nan 0.000 0.443 64 A N 4.529 127.360 122.820 0.020 0.000 2.431 64 A HA 0.704 5.024 4.320 0.000 0.000 0.318 64 A C 0.527 178.119 177.584 0.013 0.000 1.330 64 A CA 0.151 52.198 52.037 0.016 0.000 0.804 64 A CB -0.195 18.815 19.000 0.017 0.000 1.135 64 A HN 1.492 nan 8.150 nan 0.000 0.483 65 G N 1.874 110.680 108.800 0.011 0.000 2.569 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.259 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.259 65 G C 1.220 176.126 174.900 0.009 0.000 1.263 65 G CA 0.494 45.600 45.100 0.009 0.000 0.928 65 G HN 1.520 nan 8.290 nan 0.000 0.572 66 S N -0.174 115.530 115.700 0.007 0.000 2.378 66 S HA -0.103 4.367 4.470 0.000 0.000 0.221 66 S C 2.295 176.900 174.600 0.008 0.000 1.037 66 S CA 3.218 61.422 58.200 0.007 0.000 1.069 66 S CB -0.598 62.605 63.200 0.004 0.000 1.006 66 S HN 2.071 nan 8.310 nan 0.000 0.423 67 S N -0.108 115.597 115.700 0.008 0.000 2.733 67 S HA 0.293 4.763 4.470 0.000 0.000 0.247 67 S C -0.109 174.497 174.600 0.010 0.000 1.043 67 S CA -0.531 57.675 58.200 0.009 0.000 1.066 67 S CB -0.005 63.199 63.200 0.006 0.000 1.045 67 S HN 0.539 nan 8.310 nan 0.000 0.586 68 E N 1.975 122.182 120.200 0.011 0.000 2.167 68 E HA 0.452 4.802 4.350 0.000 0.000 0.284 68 E C -0.774 175.837 176.600 0.018 0.000 1.016 68 E CA -0.840 55.567 56.400 0.013 0.000 0.817 68 E CB 0.623 30.331 29.700 0.013 0.000 1.080 68 E HN 0.313 nan 8.360 nan 0.000 0.397 69 L N 4.484 125.717 121.223 0.016 0.000 2.289 69 L HA 0.697 5.037 4.340 0.000 0.000 0.285 69 L C -1.105 175.789 176.870 0.040 0.000 1.049 69 L CA -0.171 54.687 54.840 0.029 0.000 0.804 69 L CB 1.140 43.210 42.059 0.017 0.000 1.195 69 L HN 0.607 nan 8.230 nan 0.000 0.428 70 A N 4.044 126.899 122.820 0.058 0.000 2.413 70 A HA 1.048 5.368 4.320 0.000 0.000 0.307 70 A C -0.783 176.858 177.584 0.094 0.000 1.087 70 A CA 0.066 52.142 52.037 0.064 0.000 0.750 70 A CB 1.532 20.560 19.000 0.046 0.000 1.296 70 A HN 1.529 nan 8.150 nan 0.000 0.423 71 A N 0.692 123.575 122.820 0.105 0.000 2.493 71 A HA 0.752 5.072 4.320 0.000 0.000 0.300 71 A C -1.446 176.212 177.584 0.123 0.000 1.152 71 A CA -0.594 51.519 52.037 0.127 0.000 0.643 71 A CB 0.736 19.865 19.000 0.216 0.000 1.316 71 A HN 0.723 nan 8.150 nan 0.000 0.469 72 E N -0.300 119.987 120.200 0.144 0.000 2.165 72 E HA 0.544 4.894 4.350 0.000 0.000 0.266 72 E C -1.441 175.370 176.600 0.352 0.000 0.889 72 E CA -0.410 56.117 56.400 0.210 0.000 0.756 72 E CB 1.792 31.594 29.700 0.170 0.000 1.131 72 E HN 0.603 nan 8.360 nan 0.000 0.411 73 c N 2.432 121.194 118.600 0.269 0.000 2.614 73 c HA 0.416 4.986 4.570 0.000 0.000 0.320 73 c C -0.056 173.924 174.090 -0.183 0.000 1.200 73 c CA -0.825 55.583 56.329 0.132 0.000 1.700 73 c CB 1.378 43.944 42.510 0.093 0.000 2.275 73 c HN 0.742 nan 8.230 nan 0.000 0.492 74 K N 1.326 121.423 120.400 -0.506 0.000 2.205 74 K HA 0.476 4.796 4.320 0.000 0.000 0.279 74 K C 0.441 176.839 176.600 -0.335 0.000 1.027 74 K CA 0.051 55.866 56.287 -0.785 0.000 0.932 74 K CB 0.786 32.740 32.500 -0.910 0.000 1.032 74 K HN 0.904 nan 8.250 nan 0.000 0.466 75 T N 0.560 114.956 114.554 -0.263 0.000 2.862 75 T HA 0.273 4.623 4.350 0.000 0.000 0.276 75 T C 1.155 175.788 174.700 -0.111 0.000 0.974 75 T CA -0.621 61.398 62.100 -0.135 0.000 0.966 75 T CB 1.158 69.973 68.868 -0.087 0.000 1.072 75 T HN 0.657 nan 8.240 nan 0.000 0.538 76 R N 0.429 120.887 120.500 -0.069 0.000 2.091 76 R HA 0.047 4.387 4.340 0.000 0.000 0.238 76 R C 1.506 177.778 176.300 -0.047 0.000 1.136 76 R CA 1.136 57.206 56.100 -0.051 0.000 0.959 76 R CB -0.916 29.364 30.300 -0.034 0.000 0.856 76 R HN 0.805 nan 8.270 nan 0.000 0.437 77 A N 1.578 124.372 122.820 -0.042 0.000 2.386 77 A HA 0.011 4.331 4.320 0.000 0.000 0.246 77 A C 0.180 177.729 177.584 -0.057 0.000 1.089 77 A CA -0.117 51.899 52.037 -0.035 0.000 0.790 77 A CB 0.343 19.328 19.000 -0.024 0.000 1.042 77 A HN 0.154 nan 8.150 nan 0.000 0.497 78 Q N 1.097 120.869 119.800 -0.046 0.000 3.091 78 Q HA 0.198 4.538 4.340 0.000 0.000 0.301 78 Q C -0.726 175.234 176.000 -0.066 0.000 1.337 78 Q CA 0.324 56.084 55.803 -0.072 0.000 1.083 78 Q CB 0.097 28.814 28.738 -0.035 0.000 1.477 78 Q HN 0.720 nan 8.270 nan 0.000 0.537 79 Q N 0.035 119.773 119.800 -0.104 0.000 2.451 79 Q HA 0.545 4.886 4.340 0.000 0.000 0.281 79 Q C -0.939 174.976 176.000 -0.142 0.000 1.099 79 Q CA -0.787 55.001 55.803 -0.026 0.000 0.806 79 Q CB 1.780 30.535 28.738 0.027 0.000 1.419 79 Q HN 0.189 nan 8.270 nan 0.000 0.427 80 F N 1.039 120.993 119.950 0.007 0.000 2.404 80 F HA 0.486 5.013 4.527 0.000 0.000 0.339 80 F C 0.200 176.006 175.800 0.011 0.000 1.105 80 F CA -0.673 57.333 58.000 0.010 0.000 1.087 80 F CB 1.346 40.350 39.000 0.006 0.000 1.143 80 F HN 0.262 nan 8.300 nan 0.000 0.491 81 V N -0.817 119.183 119.914 0.143 0.000 3.001 81 V HA 0.695 4.815 4.120 0.000 0.000 0.314 81 V C -0.226 175.933 176.094 0.107 0.000 1.099 81 V CA -1.114 61.247 62.300 0.101 0.000 0.989 81 V CB 1.408 33.260 31.823 0.047 0.000 1.040 81 V HN 0.649 nan 8.190 nan 0.000 0.434 82 S N 1.356 117.104 115.700 0.080 0.000 2.585 82 S HA 0.603 5.073 4.470 0.000 0.000 0.273 82 S C 0.135 174.772 174.600 0.062 0.000 1.339 82 S CA 0.086 58.329 58.200 0.072 0.000 1.028 82 S CB 1.053 64.284 63.200 0.051 0.000 0.906 82 S HN 1.339 nan 8.310 nan 0.000 0.528 83 T N 1.188 115.780 114.554 0.063 0.000 3.047 83 T HA 0.480 4.830 4.350 0.000 0.000 0.340 83 T C -2.072 172.657 174.700 0.048 0.000 1.421 83 T CA -0.898 61.233 62.100 0.051 0.000 1.090 83 T CB 0.711 69.612 68.868 0.055 0.000 1.292 83 T HN 0.664 nan 8.240 nan 0.000 0.480 84 K N 2.977 123.396 120.400 0.031 0.000 2.482 84 K HA 0.786 5.106 4.320 0.000 0.000 0.257 84 K C -1.248 175.358 176.600 0.009 0.000 0.969 84 K CA -1.018 55.284 56.287 0.025 0.000 0.842 84 K CB 2.901 35.415 32.500 0.023 0.000 1.359 84 K HN 0.589 nan 8.250 nan 0.000 0.441 85 I N 1.086 121.655 120.570 -0.000 0.000 2.686 85 I HA 0.259 4.429 4.170 0.000 0.000 0.295 85 I C -1.453 174.665 176.117 0.001 0.000 1.114 85 I CA -0.905 60.391 61.300 -0.006 0.000 1.038 85 I CB 2.182 40.160 38.000 -0.036 0.000 1.238 85 I HN 0.606 nan 8.210 nan 0.000 0.420 86 N N 6.826 125.532 118.700 0.011 0.000 2.415 86 N HA 0.224 4.964 4.740 0.000 0.000 0.246 86 N C 0.633 176.154 175.510 0.018 0.000 1.078 86 N CA 0.004 53.060 53.050 0.011 0.000 0.942 86 N CB 0.778 39.270 38.487 0.008 0.000 1.140 86 N HN 0.677 nan 8.380 nan 0.000 0.501 87 L N 1.725 122.956 121.223 0.013 0.000 2.349 87 L HA -0.114 4.226 4.340 0.000 0.000 0.220 87 L C 1.110 177.999 176.870 0.030 0.000 1.130 87 L CA 0.696 55.549 54.840 0.021 0.000 0.791 87 L CB -0.128 41.938 42.059 0.010 0.000 0.918 87 L HN 0.465 nan 8.230 nan 0.000 0.444 88 D N -0.007 120.398 120.400 0.009 0.000 2.310 88 D HA -0.153 4.488 4.640 0.000 0.000 0.212 88 D C 1.642 177.913 176.300 -0.049 0.000 0.965 88 D CA 0.709 54.703 54.000 -0.010 0.000 0.879 88 D CB -0.023 40.767 40.800 -0.017 0.000 0.921 88 D HN 0.300 nan 8.370 nan 0.000 0.510 89 D N -0.233 120.137 120.400 -0.050 0.000 2.106 89 D HA -0.142 4.498 4.640 0.000 0.000 0.191 89 D C 1.343 177.363 176.300 -0.468 0.000 0.997 89 D CA 1.223 55.100 54.000 -0.205 0.000 0.834 89 D CB -0.020 40.785 40.800 0.009 0.000 0.956 89 D HN 0.484 nan 8.370 nan 0.000 0.448 90 H N -1.759 117.363 119.070 0.087 0.000 3.398 90 H HA 0.180 4.736 4.556 0.000 0.000 0.260 90 H C 0.015 175.454 175.328 0.185 0.000 1.189 90 H CA -0.341 55.789 56.048 0.137 0.000 1.145 90 H CB 1.608 31.529 29.762 0.265 0.000 1.599 90 H HN 0.010 nan 8.280 nan 0.000 0.615 91 I N 2.444 123.128 120.570 0.191 0.000 2.297 91 I HA 0.362 4.532 4.170 0.000 0.000 0.291 91 I C 0.635 176.797 176.117 0.074 0.000 1.033 91 I CA -0.407 60.980 61.300 0.144 0.000 1.253 91 I CB 0.499 38.554 38.000 0.092 0.000 1.396 91 I HN 0.049 nan 8.210 nan 0.000 0.476 92 A N 5.900 128.761 122.820 0.067 0.000 2.337 92 A HA 0.553 4.873 4.320 0.000 0.000 0.331 92 A C 0.006 177.608 177.584 0.030 0.000 1.137 92 A CA -0.707 51.349 52.037 0.032 0.000 0.807 92 A CB 0.887 19.897 19.000 0.016 0.000 1.250 92 A HN 0.649 nan 8.150 nan 0.000 0.468 93 N N 1.576 120.286 118.700 0.018 0.000 2.401 93 N HA 0.198 4.938 4.740 0.000 0.000 0.255 93 N C -0.896 174.621 175.510 0.012 0.000 1.110 93 N CA -0.072 52.987 53.050 0.015 0.000 0.949 93 N CB 0.150 38.644 38.487 0.010 0.000 1.110 93 N HN 0.369 nan 8.380 nan 0.000 0.490 94 I N 3.394 123.972 120.570 0.013 0.000 2.442 94 I HA 0.143 4.313 4.170 0.000 0.000 0.279 94 I C 0.220 176.341 176.117 0.007 0.000 1.081 94 I CA -0.143 61.163 61.300 0.009 0.000 1.197 94 I CB -0.470 37.536 38.000 0.009 0.000 1.394 94 I HN 0.739 nan 8.210 nan 0.000 0.488 95 D N 4.972 125.375 120.400 0.005 0.000 2.718 95 D HA -0.168 4.472 4.640 0.000 0.000 0.242 95 D C 1.167 177.470 176.300 0.006 0.000 1.123 95 D CA 1.302 55.304 54.000 0.004 0.000 0.690 95 D CB -0.711 40.091 40.800 0.003 0.000 1.059 95 D HN 1.017 nan 8.370 nan 0.000 0.429 96 G N -0.812 107.992 108.800 0.007 0.000 2.253 96 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 96 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 96 G C 0.529 175.435 174.900 0.010 0.000 0.998 96 G CA 0.494 45.599 45.100 0.008 0.000 0.621 96 G HN 0.871 nan 8.290 nan 0.000 0.524 97 T N 1.932 116.492 114.554 0.011 0.000 2.824 97 T HA 0.628 4.978 4.350 0.000 0.000 0.280 97 T C 0.511 175.224 174.700 0.021 0.000 0.995 97 T CA -0.573 61.536 62.100 0.015 0.000 1.009 97 T CB 1.845 70.721 68.868 0.013 0.000 0.955 97 T HN 0.359 nan 8.240 nan 0.000 0.452 98 L N 3.891 125.130 121.223 0.025 0.000 2.477 98 L HA 0.312 4.652 4.340 0.000 0.000 0.272 98 L C 0.693 177.592 176.870 0.049 0.000 1.157 98 L CA 0.215 55.077 54.840 0.036 0.000 0.889 98 L CB 0.065 42.145 42.059 0.035 0.000 1.158 98 L HN 0.389 nan 8.230 nan 0.000 0.473 99 K N 3.122 123.560 120.400 0.063 0.000 2.426 99 K HA 0.329 4.649 4.320 0.000 0.000 0.251 99 K C -1.360 175.329 176.600 0.149 0.000 0.941 99 K CA -0.982 55.357 56.287 0.086 0.000 0.808 99 K CB 2.737 35.268 32.500 0.052 0.000 1.265 99 K HN 0.225 nan 8.250 nan 0.000 0.432 100 Y N 3.122 123.435 120.300 0.021 0.000 2.383 100 Y HA 0.145 4.695 4.550 0.000 0.000 0.344 100 Y C -0.197 175.724 175.900 0.036 0.000 0.986 100 Y CA -0.476 57.643 58.100 0.032 0.000 1.175 100 Y CB 0.479 38.948 38.460 0.015 0.000 1.152 100 Y HN 0.541 nan 8.280 nan 0.000 0.511 101 E N 0.000 120.065 120.200 -0.225 0.000 2.725 101 E HA 0.000 4.350 4.350 0.000 0.000 0.291 101 E CA 0.000 56.235 56.400 -0.275 0.000 0.976 101 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 101 E HN 0.000 nan 8.360 nan 0.000 0.440