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 3lgm_1_A DATA FIRST_RESID -1 DATA SEQUENCE AHMFMAENRL QLQKGSAEET IERFYNRQGI ETIEGFQQMF VTKTLNTEDT DATA SEQUENCE DEVKILTIWE SEDSFNNWLN SDVFKEAHKN VRLKSDDDGQ QSPILSNKVF DATA SEQUENCE KYDIGYHYQK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.639 177.584 0.091 0.000 1.274 -1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 -1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 0 H N 1.518 120.643 119.070 0.093 0.000 2.690 0 H HA 0.444 5.017 4.556 0.027 0.000 0.365 0 H C 0.731 176.140 175.328 0.136 0.000 1.142 0 H CA -0.211 55.901 56.048 0.108 0.000 1.417 0 H CB 0.646 30.482 29.762 0.123 0.000 1.446 0 H HN 0.681 nan 8.280 nan 0.000 0.599 1 M N 1.880 121.633 119.600 0.256 0.000 2.207 1 M HA 0.089 4.579 4.480 0.017 0.000 0.311 1 M C -0.485 176.010 176.300 0.325 0.000 1.127 1 M CA 0.504 55.941 55.300 0.229 0.000 1.181 1 M CB 0.481 33.142 32.600 0.100 0.000 1.409 1 M HN 0.431 nan 8.290 nan 0.000 0.461 2 F N 1.893 121.965 119.950 0.203 0.000 2.546 2 F HA 0.672 5.207 4.527 0.013 0.000 0.320 2 F C -1.022 174.944 175.800 0.277 0.000 1.076 2 F CA -0.980 57.150 58.000 0.218 0.000 0.928 2 F CB 1.537 40.657 39.000 0.199 0.000 1.189 2 F HN 0.510 nan 8.300 nan 0.000 0.465 3 M N 5.336 124.611 119.600 -0.542 0.000 2.326 3 M HA 0.754 5.245 4.480 0.017 0.000 0.306 3 M C -1.819 174.101 176.300 -0.634 0.000 1.054 3 M CA -0.581 54.539 55.300 -0.300 0.000 0.922 3 M CB 1.655 34.206 32.600 -0.081 0.000 1.632 3 M HN 0.813 nan 8.290 nan 0.000 0.436 4 A N 3.899 126.559 122.820 -0.266 0.000 2.317 4 A HA 0.602 4.932 4.320 0.017 0.000 0.327 4 A C -1.015 176.649 177.584 0.132 0.000 1.178 4 A CA -0.548 51.355 52.037 -0.223 0.000 0.817 4 A CB 1.019 19.639 19.000 -0.634 0.000 1.189 4 A HN 0.864 nan 8.150 nan 0.000 0.489 5 E N 2.015 122.350 120.200 0.225 0.000 2.187 5 E HA 0.321 4.681 4.350 0.017 0.000 0.268 5 E C -1.326 175.473 176.600 0.332 0.000 0.896 5 E CA -0.641 55.946 56.400 0.312 0.000 0.766 5 E CB 1.019 30.967 29.700 0.413 0.000 1.142 5 E HN 0.589 nan 8.360 nan 0.000 0.408 6 N N 3.803 122.694 118.700 0.318 0.000 2.469 6 N HA 0.185 4.935 4.740 0.017 0.000 0.253 6 N C -1.344 174.326 175.510 0.266 0.000 0.970 6 N CA -0.469 52.770 53.050 0.314 0.000 0.940 6 N CB 0.910 39.615 38.487 0.365 0.000 1.128 6 N HN 0.441 nan 8.380 nan 0.000 0.503 7 R N 4.287 124.959 120.500 0.286 0.000 2.207 7 R HA 0.389 4.739 4.340 0.017 0.000 0.334 7 R C -0.756 175.661 176.300 0.194 0.000 1.013 7 R CA -0.480 55.761 56.100 0.234 0.000 0.858 7 R CB 0.425 30.905 30.300 0.301 0.000 1.094 7 R HN 0.517 nan 8.270 nan 0.000 0.457 8 L N 4.631 125.947 121.223 0.155 0.000 2.282 8 L HA 0.330 4.680 4.340 0.017 0.000 0.288 8 L C -0.101 176.834 176.870 0.109 0.000 1.033 8 L CA -0.961 53.962 54.840 0.139 0.000 0.807 8 L CB 1.700 43.849 42.059 0.150 0.000 1.209 8 L HN 0.448 nan 8.230 nan 0.000 0.423 9 Q N 4.860 124.720 119.800 0.100 0.000 2.274 9 Q HA 0.601 4.951 4.340 0.017 0.000 0.256 9 Q C -0.720 175.322 176.000 0.070 0.000 0.927 9 Q CA -0.097 55.752 55.803 0.078 0.000 0.939 9 Q CB 2.305 31.087 28.738 0.073 0.000 1.201 9 Q HN 0.531 nan 8.270 nan 0.000 0.426 10 L N 1.172 122.431 121.223 0.060 0.000 2.354 10 L HA 0.391 4.741 4.340 0.017 0.000 0.264 10 L C 0.267 177.163 176.870 0.043 0.000 1.008 10 L CA -1.057 53.816 54.840 0.055 0.000 0.819 10 L CB 1.849 43.943 42.059 0.059 0.000 1.339 10 L HN 0.419 nan 8.230 nan 0.000 0.420 11 Q N 1.264 121.087 119.800 0.038 0.000 2.349 11 Q HA -0.015 4.336 4.340 0.017 0.000 0.287 11 Q C -0.318 175.700 176.000 0.029 0.000 1.044 11 Q CA 0.001 55.822 55.803 0.031 0.000 0.918 11 Q CB 0.578 29.331 28.738 0.027 0.000 1.242 11 Q HN 0.191 nan 8.270 nan 0.000 0.405 12 K N 1.030 121.445 120.400 0.025 0.000 2.504 12 K HA -0.073 4.257 4.320 0.017 0.000 0.278 12 K C 0.786 177.399 176.600 0.022 0.000 1.025 12 K CA 1.560 57.861 56.287 0.022 0.000 1.093 12 K CB -0.383 32.129 32.500 0.019 0.000 0.873 12 K HN 0.774 nan 8.250 nan 0.000 0.483 13 G N 2.296 111.109 108.800 0.022 0.000 2.176 13 G HA2 -0.311 3.659 3.960 0.017 0.000 0.253 13 G HA3 -0.311 3.659 3.960 0.017 0.000 0.253 13 G C 0.587 175.501 174.900 0.023 0.000 0.979 13 G CA 0.815 45.928 45.100 0.021 0.000 0.641 13 G HN 1.000 nan 8.290 nan 0.000 0.530 14 S N -0.380 115.336 115.700 0.027 0.000 2.556 14 S HA 0.644 5.124 4.470 0.017 0.000 0.216 14 S C 2.289 176.911 174.600 0.036 0.000 0.970 14 S CA 1.000 59.217 58.200 0.029 0.000 0.912 14 S CB 0.549 63.767 63.200 0.030 0.000 0.790 14 S HN 1.605 nan 8.310 nan 0.000 0.504 15 A N 2.318 125.161 122.820 0.038 0.000 1.883 15 A HA -0.108 4.222 4.320 0.017 0.000 0.217 15 A C 2.080 179.692 177.584 0.046 0.000 1.186 15 A CA 1.854 53.918 52.037 0.045 0.000 0.624 15 A CB -0.794 18.229 19.000 0.039 0.000 0.822 15 A HN 0.525 nan 8.150 nan 0.000 0.444 16 E N 0.182 120.405 120.200 0.038 0.000 2.051 16 E HA -0.209 4.151 4.350 0.017 0.000 0.192 16 E C 2.050 178.660 176.600 0.017 0.000 0.991 16 E CA 1.629 58.051 56.400 0.037 0.000 0.799 16 E CB -0.372 29.351 29.700 0.037 0.000 0.748 16 E HN 0.912 nan 8.360 nan 0.000 0.449 17 E N 0.168 120.373 120.200 0.009 0.000 2.110 17 E HA -0.187 4.173 4.350 0.017 0.000 0.193 17 E C 1.634 178.223 176.600 -0.018 0.000 0.988 17 E CA 1.667 58.057 56.400 -0.016 0.000 0.804 17 E CB -0.392 29.303 29.700 -0.008 0.000 0.745 17 E HN 0.110 nan 8.360 nan 0.000 0.458 18 T N 1.590 116.162 114.554 0.030 0.000 2.777 18 T HA -0.023 4.337 4.350 0.017 0.000 0.266 18 T C 1.969 176.773 174.700 0.172 0.000 1.040 18 T CA 1.211 63.363 62.100 0.088 0.000 1.141 18 T CB -0.190 68.756 68.868 0.130 0.000 0.868 18 T HN 0.162 nan 8.240 nan 0.000 0.444 19 I N 1.181 121.829 120.570 0.130 0.000 2.361 19 I HA -0.147 4.033 4.170 0.017 0.000 0.251 19 I C 2.521 178.640 176.117 0.003 0.000 1.133 19 I CA 1.264 62.663 61.300 0.164 0.000 1.413 19 I CB -0.413 37.644 38.000 0.096 0.000 1.073 19 I HN 0.336 nan 8.210 nan 0.000 0.424 20 E N 0.744 120.771 120.200 -0.287 0.000 2.204 20 E HA -0.207 4.153 4.350 0.017 0.000 0.195 20 E C 2.102 178.291 176.600 -0.687 0.000 0.990 20 E CA 0.737 56.578 56.400 -0.932 0.000 0.821 20 E CB -0.102 29.261 29.700 -0.563 0.000 0.750 20 E HN 0.492 nan 8.360 nan 0.000 0.477 21 R N -0.236 120.085 120.500 -0.298 0.000 2.285 21 R HA -0.065 4.285 4.340 0.017 0.000 0.213 21 R C 1.264 177.328 176.300 -0.395 0.000 1.068 21 R CA 0.739 56.648 56.100 -0.320 0.000 1.004 21 R CB -0.057 30.035 30.300 -0.347 0.000 0.873 21 R HN 0.169 nan 8.270 nan 0.000 0.467 22 F N -1.645 118.231 119.950 -0.124 0.000 2.776 22 F HA 0.070 4.607 4.527 0.017 0.000 0.300 22 F C 1.225 177.103 175.800 0.131 0.000 1.116 22 F CA -0.067 57.937 58.000 0.007 0.000 1.375 22 F CB 0.122 39.152 39.000 0.050 0.000 1.109 22 F HN -0.066 nan 8.300 nan 0.000 0.585 23 Y N 0.117 120.482 120.300 0.109 0.000 2.207 23 Y HA -0.148 4.412 4.550 0.017 0.000 0.287 23 Y C 0.946 176.856 175.900 0.017 0.000 1.156 23 Y CA 0.409 58.542 58.100 0.055 0.000 1.182 23 Y CB -1.080 37.399 38.460 0.033 0.000 0.979 23 Y HN -0.040 nan 8.280 nan 0.000 0.521 24 N N 1.284 120.075 118.700 0.152 0.000 2.421 24 N HA 0.126 4.877 4.740 0.017 0.000 0.285 24 N C -0.119 175.401 175.510 0.016 0.000 1.027 24 N CA -0.440 52.647 53.050 0.061 0.000 0.918 24 N CB 1.227 39.730 38.487 0.026 0.000 1.152 24 N HN -0.034 nan 8.380 nan 0.000 0.485 25 R N 1.406 121.910 120.500 0.005 0.000 2.594 25 R HA 0.112 4.462 4.340 0.017 0.000 0.272 25 R C 0.376 176.657 176.300 -0.032 0.000 1.074 25 R CA 0.145 56.232 56.100 -0.023 0.000 1.105 25 R CB 0.585 30.867 30.300 -0.030 0.000 1.008 25 R HN 0.621 nan 8.270 nan 0.000 0.472 26 Q N 0.357 120.133 119.800 -0.039 0.000 2.106 26 Q HA 0.242 4.592 4.340 0.017 0.000 0.273 26 Q C 0.478 176.494 176.000 0.027 0.000 0.853 26 Q CA 0.258 56.047 55.803 -0.023 0.000 1.118 26 Q CB 1.466 30.166 28.738 -0.063 0.000 1.240 26 Q HN 1.061 nan 8.270 nan 0.000 0.445 27 G N 0.790 109.599 108.800 0.015 0.000 2.316 27 G HA2 -0.255 3.715 3.960 0.017 0.000 0.203 27 G HA3 -0.255 3.715 3.960 0.017 0.000 0.203 27 G C 0.646 175.559 174.900 0.021 0.000 0.999 27 G CA 0.045 45.179 45.100 0.057 0.000 0.649 27 G HN 0.411 nan 8.290 nan 0.000 0.489 28 I N 1.883 122.380 120.570 -0.123 0.000 2.361 28 I HA -0.108 4.073 4.170 0.017 0.000 0.251 28 I C 2.699 178.476 176.117 -0.566 0.000 1.133 28 I CA 2.261 63.250 61.300 -0.518 0.000 1.413 28 I CB 0.018 37.364 38.000 -1.089 0.000 1.073 28 I HN 0.445 nan 8.210 nan 0.000 0.424 29 E N 0.466 120.461 120.200 -0.341 0.000 2.409 29 E HA -0.220 4.140 4.350 0.017 0.000 0.198 29 E C 1.616 178.220 176.600 0.006 0.000 1.024 29 E CA 1.591 57.925 56.400 -0.109 0.000 0.861 29 E CB -0.869 28.809 29.700 -0.036 0.000 0.788 29 E HN 0.609 nan 8.360 nan 0.000 0.521 30 T N -1.318 113.239 114.554 0.006 0.000 3.107 30 T HA 0.195 4.555 4.350 0.017 0.000 0.249 30 T C 0.946 175.713 174.700 0.111 0.000 1.096 30 T CA -0.451 61.687 62.100 0.063 0.000 1.012 30 T CB -0.056 68.851 68.868 0.066 0.000 0.977 30 T HN -0.038 nan 8.240 nan 0.000 0.527 31 I N 2.812 123.466 120.570 0.139 0.000 2.371 31 I HA 0.304 4.485 4.170 0.017 0.000 0.290 31 I C 0.565 176.840 176.117 0.263 0.000 1.028 31 I CA -0.972 60.473 61.300 0.242 0.000 1.345 31 I CB 0.820 39.049 38.000 0.382 0.000 1.407 31 I HN 0.435 nan 8.210 nan 0.000 0.501 32 E N 4.425 124.759 120.200 0.224 0.000 2.376 32 E HA 0.285 4.645 4.350 0.017 0.000 0.266 32 E C 1.048 177.811 176.600 0.272 0.000 1.009 32 E CA 0.770 57.286 56.400 0.194 0.000 0.902 32 E CB 0.497 30.280 29.700 0.138 0.000 0.972 32 E HN 0.884 nan 8.360 nan 0.000 0.439 33 G N 4.117 113.060 108.800 0.239 0.000 2.258 33 G HA2 -0.316 3.654 3.960 0.017 0.000 0.233 33 G HA3 -0.316 3.654 3.960 0.017 0.000 0.233 33 G C 0.008 175.110 174.900 0.336 0.000 1.006 33 G CA 0.009 45.288 45.100 0.298 0.000 0.620 33 G HN 0.600 nan 8.290 nan 0.000 0.511 34 F N 2.405 122.426 119.950 0.118 0.000 2.538 34 F HA 0.552 5.091 4.527 0.019 0.000 0.371 34 F C 1.306 176.925 175.800 -0.302 0.000 1.087 34 F CA 0.974 58.749 58.000 -0.375 0.000 1.250 34 F CB 0.862 39.533 39.000 -0.548 0.000 1.110 34 F HN 0.225 nan 8.300 nan 0.000 0.570 35 Q N 3.003 121.974 119.800 -1.382 0.000 2.619 35 Q HA 0.166 4.516 4.340 0.017 0.000 0.230 35 Q C -0.632 174.659 176.000 -1.181 0.000 0.871 35 Q CA 0.043 55.276 55.803 -0.950 0.000 0.934 35 Q CB 0.582 29.011 28.738 -0.516 0.000 1.183 35 Q HN 0.803 nan 8.270 nan 0.000 0.631 36 Q N 0.010 118.952 119.800 -1.430 0.000 2.756 36 Q HA 0.518 4.868 4.340 0.017 0.000 0.295 36 Q C -1.471 174.191 176.000 -0.564 0.000 0.903 36 Q CA -0.786 54.485 55.803 -0.887 0.000 0.768 36 Q CB 1.488 29.894 28.738 -0.554 0.000 1.472 36 Q HN 0.131 nan 8.270 nan 0.000 0.416 37 M N -0.057 119.359 119.600 -0.307 0.000 2.446 37 M HA 0.729 5.220 4.480 0.017 0.000 0.294 37 M C -1.926 174.163 176.300 -0.351 0.000 1.158 37 M CA -0.770 54.459 55.300 -0.119 0.000 0.899 37 M CB 2.034 34.697 32.600 0.105 0.000 1.687 37 M HN 0.546 nan 8.290 nan 0.000 0.455 38 F N 1.156 121.082 119.950 -0.040 0.000 2.495 38 F HA 0.759 5.294 4.527 0.015 0.000 0.327 38 F C -0.543 175.208 175.800 -0.081 0.000 1.103 38 F CA -0.997 56.972 58.000 -0.052 0.000 0.949 38 F CB 2.405 41.369 39.000 -0.059 0.000 1.142 38 F HN 0.344 nan 8.300 nan 0.000 0.457 39 V N 1.694 121.643 119.914 0.058 0.000 2.444 39 V HA 0.581 4.711 4.120 0.017 0.000 0.294 39 V C -0.308 175.784 176.094 -0.002 0.000 1.022 39 V CA -0.704 61.550 62.300 -0.076 0.000 0.850 39 V CB 1.704 33.355 31.823 -0.287 0.000 0.992 39 V HN 0.869 nan 8.190 nan 0.000 0.426 40 T N 1.363 115.910 114.554 -0.012 0.000 2.908 40 T HA 0.656 5.016 4.350 0.017 0.000 0.290 40 T C -0.768 173.931 174.700 -0.001 0.000 1.034 40 T CA -0.894 61.210 62.100 0.006 0.000 1.010 40 T CB 2.281 71.145 68.868 -0.006 0.000 1.068 40 T HN 0.585 nan 8.240 nan 0.000 0.481 41 K N 1.645 122.051 120.400 0.009 0.000 2.274 41 K HA 0.436 4.766 4.320 0.017 0.000 0.262 41 K C -0.563 176.039 176.600 0.003 0.000 0.961 41 K CA -0.520 55.774 56.287 0.012 0.000 0.833 41 K CB 1.161 33.673 32.500 0.021 0.000 1.102 41 K HN 0.765 nan 8.250 nan 0.000 0.436 42 T N 4.698 119.253 114.554 0.002 0.000 2.870 42 T HA 0.172 4.532 4.350 0.017 0.000 0.300 42 T C 0.211 174.910 174.700 -0.002 0.000 0.989 42 T CA -0.232 61.864 62.100 -0.007 0.000 1.139 42 T CB 0.222 69.085 68.868 -0.008 0.000 0.920 42 T HN 0.398 nan 8.240 nan 0.000 0.537 43 L N 5.205 126.424 121.223 -0.007 0.000 2.265 43 L HA 0.550 4.901 4.340 0.017 0.000 0.288 43 L C 0.401 177.268 176.870 -0.005 0.000 1.058 43 L CA -0.569 54.269 54.840 -0.004 0.000 0.809 43 L CB 0.274 42.330 42.059 -0.006 0.000 1.179 43 L HN 0.845 nan 8.230 nan 0.000 0.429 44 N N 0.517 119.217 118.700 -0.001 0.000 3.439 44 N HA 0.070 4.820 4.740 0.017 0.000 0.285 44 N C -0.425 175.087 175.510 0.003 0.000 1.386 44 N CA -0.252 52.797 53.050 -0.000 0.000 0.824 44 N CB 0.730 39.216 38.487 -0.001 0.000 1.632 44 N HN 0.245 nan 8.380 nan 0.000 0.421 45 T N -3.637 110.919 114.554 0.004 0.000 3.296 45 T HA 0.356 4.717 4.350 0.017 0.000 0.285 45 T C -0.293 174.412 174.700 0.008 0.000 1.014 45 T CA -0.455 61.648 62.100 0.006 0.000 0.920 45 T CB -0.042 68.828 68.868 0.004 0.000 1.143 45 T HN 0.399 nan 8.240 nan 0.000 0.522 46 E N 2.020 122.226 120.200 0.009 0.000 2.397 46 E HA 0.164 4.524 4.350 0.017 0.000 0.254 46 E C 0.476 177.084 176.600 0.014 0.000 1.231 46 E CA -0.498 55.909 56.400 0.012 0.000 0.954 46 E CB 0.581 30.290 29.700 0.014 0.000 1.024 46 E HN 0.197 nan 8.360 nan 0.000 0.481 47 D N -0.096 120.314 120.400 0.016 0.000 2.224 47 D HA -0.051 4.599 4.640 0.017 0.000 0.205 47 D C 0.715 177.027 176.300 0.020 0.000 0.965 47 D CA 0.957 54.967 54.000 0.017 0.000 0.852 47 D CB 0.017 40.827 40.800 0.017 0.000 0.947 47 D HN 0.426 nan 8.370 nan 0.000 0.494 48 T N -1.590 112.977 114.554 0.023 0.000 2.912 48 T HA 0.455 4.815 4.350 0.017 0.000 0.288 48 T C -0.371 174.346 174.700 0.028 0.000 1.030 48 T CA -1.053 61.063 62.100 0.027 0.000 1.020 48 T CB 2.508 71.395 68.868 0.033 0.000 1.056 48 T HN -0.352 nan 8.240 nan 0.000 0.480 49 D N 0.826 121.245 120.400 0.031 0.000 2.329 49 D HA 0.407 5.057 4.640 0.017 0.000 0.246 49 D C -0.200 176.123 176.300 0.039 0.000 1.111 49 D CA -0.194 53.825 54.000 0.032 0.000 0.941 49 D CB 1.086 41.907 40.800 0.034 0.000 1.169 49 D HN 0.758 nan 8.370 nan 0.000 0.441 50 E N 0.609 120.830 120.200 0.035 0.000 2.246 50 E HA 0.473 4.833 4.350 0.017 0.000 0.266 50 E C -1.785 174.837 176.600 0.036 0.000 0.880 50 E CA -0.679 55.746 56.400 0.040 0.000 0.762 50 E CB 1.439 31.159 29.700 0.032 0.000 1.180 50 E HN 0.063 nan 8.360 nan 0.000 0.416 51 V N 4.702 124.645 119.914 0.048 0.000 2.540 51 V HA 0.419 4.549 4.120 0.017 0.000 0.302 51 V C -0.577 175.538 176.094 0.036 0.000 1.035 51 V CA -0.736 61.583 62.300 0.032 0.000 0.873 51 V CB 1.913 33.761 31.823 0.040 0.000 0.992 51 V HN 0.622 nan 8.190 nan 0.000 0.428 52 K N 5.062 125.467 120.400 0.009 0.000 2.221 52 K HA 0.681 5.011 4.320 0.017 0.000 0.258 52 K C -1.205 175.388 176.600 -0.012 0.000 0.944 52 K CA -0.582 55.723 56.287 0.030 0.000 0.823 52 K CB 2.401 34.916 32.500 0.026 0.000 1.113 52 K HN 0.505 nan 8.250 nan 0.000 0.431 53 I N 4.544 125.134 120.570 0.033 0.000 2.330 53 I HA 0.238 4.418 4.170 0.017 0.000 0.286 53 I C -0.589 175.614 176.117 0.143 0.000 1.025 53 I CA -0.509 60.800 61.300 0.015 0.000 1.197 53 I CB 0.586 38.619 38.000 0.056 0.000 1.358 53 I HN 0.291 nan 8.210 nan 0.000 0.467 54 L N 6.517 127.824 121.223 0.140 0.000 2.272 54 L HA 0.531 4.882 4.340 0.017 0.000 0.289 54 L C 0.187 177.187 176.870 0.216 0.000 1.032 54 L CA -0.498 54.448 54.840 0.176 0.000 0.810 54 L CB 1.463 43.595 42.059 0.123 0.000 1.205 54 L HN 0.582 nan 8.230 nan 0.000 0.422 55 T N 0.953 115.663 114.554 0.259 0.000 2.807 55 T HA 0.727 5.087 4.350 0.017 0.000 0.279 55 T C -0.403 174.369 174.700 0.120 0.000 0.993 55 T CA -0.594 61.648 62.100 0.237 0.000 0.970 55 T CB 1.760 70.953 68.868 0.542 0.000 0.950 55 T HN 0.306 nan 8.240 nan 0.000 0.441 56 I N 2.758 123.183 120.570 -0.241 0.000 2.406 56 I HA 0.580 4.760 4.170 0.017 0.000 0.290 56 I C -1.079 174.757 176.117 -0.468 0.000 0.999 56 I CA -0.802 60.385 61.300 -0.188 0.000 1.124 56 I CB 1.455 39.366 38.000 -0.148 0.000 1.289 56 I HN 0.648 nan 8.210 nan 0.000 0.441 57 W N 3.598 124.959 121.300 0.101 0.000 2.950 57 W HA 0.335 5.002 4.660 0.011 0.000 0.340 57 W C 1.166 177.768 176.519 0.138 0.000 1.139 57 W CA -0.667 56.778 57.345 0.166 0.000 1.188 57 W CB 0.998 30.687 29.460 0.382 0.000 1.426 57 W HN 0.575 nan 8.180 nan 0.000 0.531 58 E N 0.520 120.925 120.200 0.343 0.000 2.204 58 E HA -0.051 4.309 4.350 0.017 0.000 0.194 58 E C 0.456 177.205 176.600 0.248 0.000 0.989 58 E CA 1.499 58.034 56.400 0.224 0.000 0.824 58 E CB 0.214 30.008 29.700 0.157 0.000 0.756 58 E HN 0.256 nan 8.360 nan 0.000 0.477 59 S N -1.507 114.372 115.700 0.299 0.000 2.588 59 S HA 0.133 4.613 4.470 0.017 0.000 0.269 59 S C 0.323 174.915 174.600 -0.013 0.000 1.157 59 S CA -0.469 57.827 58.200 0.160 0.000 0.824 59 S CB 1.422 64.669 63.200 0.078 0.000 1.126 59 S HN 0.160 nan 8.310 nan 0.000 0.464 60 E N 0.510 120.494 120.200 -0.360 0.000 2.153 60 E HA -0.195 4.165 4.350 0.017 0.000 0.194 60 E C 0.686 177.004 176.600 -0.469 0.000 0.988 60 E CA 1.752 57.555 56.400 -0.994 0.000 0.811 60 E CB -0.198 28.921 29.700 -0.968 0.000 0.746 60 E HN 0.665 nan 8.360 nan 0.000 0.466 61 D N -0.072 120.187 120.400 -0.235 0.000 2.123 61 D HA -0.139 4.512 4.640 0.017 0.000 0.196 61 D C 2.045 178.276 176.300 -0.115 0.000 0.992 61 D CA 1.203 55.117 54.000 -0.143 0.000 0.833 61 D CB -0.330 40.429 40.800 -0.068 0.000 0.954 61 D HN 0.072 nan 8.370 nan 0.000 0.455 62 S N 0.051 115.733 115.700 -0.030 0.000 2.359 62 S HA -0.163 4.317 4.470 0.017 0.000 0.224 62 S C 1.715 176.181 174.600 -0.223 0.000 1.035 62 S CA 0.667 58.924 58.200 0.095 0.000 1.018 62 S CB -0.431 63.029 63.200 0.433 0.000 0.876 62 S HN 0.307 nan 8.310 nan 0.000 0.448 63 F N 3.449 122.893 119.950 -0.844 0.000 2.095 63 F HA -0.156 4.380 4.527 0.015 0.000 0.298 63 F C 1.953 177.449 175.800 -0.506 0.000 1.104 63 F CA 1.436 58.648 58.000 -1.314 0.000 1.232 63 F CB -0.688 37.641 39.000 -1.118 0.000 0.987 63 F HN 0.103 nan 8.300 nan 0.000 0.475 64 N N 1.063 119.425 118.700 -0.563 0.000 2.104 64 N HA -0.207 4.543 4.740 0.017 0.000 0.190 64 N C 1.496 176.759 175.510 -0.411 0.000 1.024 64 N CA 1.482 54.220 53.050 -0.521 0.000 0.853 64 N CB -0.832 37.484 38.487 -0.286 0.000 1.008 64 N HN 0.352 nan 8.380 nan 0.000 0.424 65 N N 0.200 118.754 118.700 -0.244 0.000 2.061 65 N HA -0.184 4.566 4.740 0.017 0.000 0.193 65 N C 1.549 177.021 175.510 -0.063 0.000 1.030 65 N CA 0.833 53.817 53.050 -0.111 0.000 0.856 65 N CB -0.688 37.799 38.487 -0.000 0.000 1.023 65 N HN 0.428 nan 8.380 nan 0.000 0.424 66 W N 1.528 122.696 121.300 -0.220 0.000 2.355 66 W HA -0.042 4.627 4.660 0.016 0.000 0.309 66 W C 2.073 178.463 176.519 -0.216 0.000 1.206 66 W CA 0.628 57.926 57.345 -0.079 0.000 1.284 66 W CB -0.778 28.772 29.460 0.150 0.000 1.145 66 W HN 0.048 nan 8.180 nan 0.000 0.502 67 L N 1.449 122.232 121.223 -0.734 0.000 2.081 67 L HA -0.217 4.133 4.340 0.017 0.000 0.212 67 L C 1.331 177.602 176.870 -0.998 0.000 1.080 67 L CA 2.222 56.322 54.840 -1.233 0.000 0.754 67 L CB -1.111 40.238 42.059 -1.182 0.000 0.893 67 L HN 0.036 nan 8.230 nan 0.000 0.433 68 N N -1.398 116.954 118.700 -0.580 0.000 2.314 68 N HA 0.054 4.804 4.740 0.017 0.000 0.200 68 N C -0.004 175.364 175.510 -0.236 0.000 1.135 68 N CA 0.319 53.141 53.050 -0.379 0.000 0.835 68 N CB 0.181 38.505 38.487 -0.272 0.000 0.989 68 N HN 0.370 nan 8.380 nan 0.000 0.478 69 S N -0.967 114.603 115.700 -0.217 0.000 2.672 69 S HA 0.255 4.736 4.470 0.017 0.000 0.276 69 S C 0.613 175.207 174.600 -0.010 0.000 1.207 69 S CA -0.791 57.373 58.200 -0.060 0.000 1.002 69 S CB 1.522 64.749 63.200 0.045 0.000 0.998 69 S HN -0.068 nan 8.310 nan 0.000 0.542 70 D N 0.820 121.236 120.400 0.026 0.000 2.149 70 D HA -0.129 4.521 4.640 0.017 0.000 0.198 70 D C 2.091 178.438 176.300 0.078 0.000 0.990 70 D CA 1.649 55.675 54.000 0.043 0.000 0.839 70 D CB -0.696 40.127 40.800 0.038 0.000 0.948 70 D HN 0.544 nan 8.370 nan 0.000 0.460 71 V N -0.929 119.058 119.914 0.122 0.000 2.427 71 V HA -0.181 3.950 4.120 0.017 0.000 0.248 71 V C 2.204 178.418 176.094 0.201 0.000 1.051 71 V CA 1.171 63.575 62.300 0.173 0.000 1.048 71 V CB -1.125 30.843 31.823 0.242 0.000 0.666 71 V HN 0.057 nan 8.190 nan 0.000 0.456 72 F N 1.466 121.383 119.950 -0.055 0.000 2.102 72 F HA -0.099 4.438 4.527 0.017 0.000 0.298 72 F C 2.546 178.355 175.800 0.014 0.000 1.105 72 F CA 2.533 60.403 58.000 -0.216 0.000 1.239 72 F CB -0.269 38.231 39.000 -0.833 0.000 0.991 72 F HN 0.064 nan 8.300 nan 0.000 0.474 73 K N 0.051 120.572 120.400 0.202 0.000 2.032 73 K HA -0.292 4.038 4.320 0.017 0.000 0.209 73 K C 2.144 178.760 176.600 0.028 0.000 1.048 73 K CA 1.919 58.280 56.287 0.123 0.000 0.927 73 K CB -0.302 32.252 32.500 0.089 0.000 0.712 73 K HN 0.265 nan 8.250 nan 0.000 0.441 74 E N 0.473 120.685 120.200 0.021 0.000 2.058 74 E HA -0.161 4.199 4.350 0.017 0.000 0.194 74 E C 1.599 178.157 176.600 -0.069 0.000 0.997 74 E CA 1.752 58.147 56.400 -0.010 0.000 0.801 74 E CB -0.274 29.432 29.700 0.010 0.000 0.746 74 E HN 0.355 nan 8.360 nan 0.000 0.450 75 A N -0.598 122.153 122.820 -0.115 0.000 1.972 75 A HA -0.153 4.177 4.320 0.017 0.000 0.219 75 A C 1.492 178.817 177.584 -0.431 0.000 1.169 75 A CA 1.807 53.685 52.037 -0.264 0.000 0.635 75 A CB -0.709 18.122 19.000 -0.281 0.000 0.810 75 A HN 0.455 nan 8.150 nan 0.000 0.446 76 H N -0.631 118.272 119.070 -0.277 0.000 2.586 76 H HA 0.103 4.669 4.556 0.017 0.000 0.273 76 H C 1.806 177.048 175.328 -0.144 0.000 0.997 76 H CA 0.669 56.561 56.048 -0.260 0.000 1.177 76 H CB 0.280 29.785 29.762 -0.428 0.000 1.471 76 H HN 0.704 nan 8.280 nan 0.000 0.538 77 K N 0.339 120.721 120.400 -0.030 0.000 2.209 77 K HA -0.072 4.258 4.320 0.017 0.000 0.204 77 K C 0.484 177.073 176.600 -0.019 0.000 1.048 77 K CA 1.365 57.645 56.287 -0.013 0.000 0.940 77 K CB 0.186 32.676 32.500 -0.016 0.000 0.729 77 K HN 0.121 nan 8.250 nan 0.000 0.451 78 N N 0.971 119.646 118.700 -0.041 0.000 2.203 78 N HA 0.090 4.840 4.740 0.017 0.000 0.207 78 N C -0.753 174.735 175.510 -0.037 0.000 1.130 78 N CA -0.073 52.954 53.050 -0.040 0.000 0.861 78 N CB 0.953 39.408 38.487 -0.054 0.000 1.005 78 N HN -0.054 nan 8.380 nan 0.000 0.507 79 V N 2.445 122.344 119.914 -0.026 0.000 2.488 79 V HA 0.257 4.387 4.120 0.017 0.000 0.277 79 V C 0.342 176.449 176.094 0.020 0.000 1.046 79 V CA -0.157 62.141 62.300 -0.004 0.000 0.986 79 V CB 0.930 32.777 31.823 0.039 0.000 0.989 79 V HN 0.049 nan 8.190 nan 0.000 0.475 80 R N 4.222 124.734 120.500 0.019 0.000 2.795 80 R HA 0.619 4.969 4.340 0.017 0.000 0.275 80 R C -0.983 175.337 176.300 0.034 0.000 0.981 80 R CA -0.849 55.265 56.100 0.024 0.000 0.917 80 R CB 2.048 32.356 30.300 0.013 0.000 1.202 80 R HN 0.540 nan 8.270 nan 0.000 0.469 81 L N 1.647 122.892 121.223 0.036 0.000 2.399 81 L HA 0.292 4.642 4.340 0.017 0.000 0.266 81 L C 1.806 178.694 176.870 0.029 0.000 1.114 81 L CA -0.441 54.422 54.840 0.039 0.000 0.804 81 L CB 0.738 42.822 42.059 0.041 0.000 1.146 81 L HN 0.557 nan 8.230 nan 0.000 0.451 82 K N 0.889 121.307 120.400 0.030 0.000 2.228 82 K HA -0.202 4.128 4.320 0.017 0.000 0.205 82 K C 1.749 178.362 176.600 0.020 0.000 1.045 82 K CA 2.025 58.326 56.287 0.024 0.000 0.931 82 K CB 0.016 32.531 32.500 0.026 0.000 0.727 82 K HN 0.745 nan 8.250 nan 0.000 0.458 83 S N -0.454 115.259 115.700 0.022 0.000 2.528 83 S HA 0.032 4.512 4.470 0.017 0.000 0.219 83 S C 0.078 174.687 174.600 0.016 0.000 0.985 83 S CA -0.236 57.975 58.200 0.019 0.000 0.914 83 S CB -0.081 63.132 63.200 0.021 0.000 0.776 83 S HN 0.155 nan 8.310 nan 0.000 0.526 84 D N 2.804 123.214 120.400 0.017 0.000 2.399 84 D HA 0.152 4.803 4.640 0.017 0.000 0.241 84 D C 0.605 176.912 176.300 0.010 0.000 1.133 84 D CA -0.223 53.785 54.000 0.014 0.000 0.890 84 D CB 0.549 41.358 40.800 0.015 0.000 1.201 84 D HN 0.007 nan 8.370 nan 0.000 0.432 85 D N 0.575 120.980 120.400 0.008 0.000 2.149 85 D HA -0.179 4.471 4.640 0.017 0.000 0.194 85 D C 0.753 177.056 176.300 0.005 0.000 1.001 85 D CA 1.301 55.305 54.000 0.006 0.000 0.849 85 D CB 0.006 40.809 40.800 0.004 0.000 0.939 85 D HN 0.530 nan 8.370 nan 0.000 0.449 86 D N -1.162 119.241 120.400 0.005 0.000 2.525 86 D HA 0.153 4.803 4.640 0.017 0.000 0.229 86 D C 1.257 177.559 176.300 0.004 0.000 1.202 86 D CA -0.164 53.838 54.000 0.003 0.000 0.828 86 D CB -0.350 40.450 40.800 0.001 0.000 1.008 86 D HN 0.094 nan 8.370 nan 0.000 0.493 87 G N 0.344 109.148 108.800 0.007 0.000 3.371 87 G HA2 -0.037 3.934 3.960 0.017 0.000 0.248 87 G HA3 -0.037 3.934 3.960 0.017 0.000 0.248 87 G C 1.033 175.939 174.900 0.009 0.000 1.161 87 G CA -0.275 44.831 45.100 0.009 0.000 0.796 87 G HN 0.000 nan 8.290 nan 0.000 0.539 88 Q N 0.379 120.183 119.800 0.007 0.000 2.112 88 Q HA -0.157 4.194 4.340 0.017 0.000 0.206 88 Q C 2.410 178.414 176.000 0.007 0.000 0.987 88 Q CA 1.433 57.240 55.803 0.007 0.000 0.858 88 Q CB -0.099 28.642 28.738 0.005 0.000 0.905 88 Q HN 0.316 nan 8.270 nan 0.000 0.420 89 Q N -0.258 119.545 119.800 0.004 0.000 2.311 89 Q HA 0.094 4.444 4.340 0.017 0.000 0.203 89 Q C 0.498 176.501 176.000 0.005 0.000 0.954 89 Q CA 0.355 56.160 55.803 0.003 0.000 0.885 89 Q CB -0.159 28.578 28.738 -0.002 0.000 0.963 89 Q HN 0.219 nan 8.270 nan 0.000 0.471 90 S N 2.763 118.468 115.700 0.009 0.000 2.531 90 S HA 0.133 4.613 4.470 0.017 0.000 0.279 90 S C -1.766 172.847 174.600 0.021 0.000 1.305 90 S CA -1.201 57.008 58.200 0.014 0.000 1.058 90 S CB 0.827 64.038 63.200 0.019 0.000 0.899 90 S HN 0.014 nan 8.310 nan 0.000 0.493 91 P HA 0.235 nan 4.420 nan 0.000 0.262 91 P C -0.245 177.080 177.300 0.042 0.000 1.304 91 P CA 0.057 63.176 63.100 0.031 0.000 0.859 91 P CB -0.142 31.576 31.700 0.030 0.000 1.310 92 I N 0.822 121.420 120.570 0.047 0.000 2.322 92 I HA 0.110 4.291 4.170 0.017 0.000 0.292 92 I C 1.757 177.907 176.117 0.055 0.000 1.060 92 I CA -0.425 60.912 61.300 0.062 0.000 1.309 92 I CB 0.941 38.987 38.000 0.077 0.000 1.415 92 I HN -0.202 nan 8.210 nan 0.000 0.492 93 L N 4.798 126.055 121.223 0.056 0.000 2.162 93 L HA 0.063 4.413 4.340 0.017 0.000 0.205 93 L C 0.867 177.769 176.870 0.053 0.000 1.086 93 L CA 0.535 55.404 54.840 0.049 0.000 0.778 93 L CB -0.284 41.802 42.059 0.046 0.000 0.928 93 L HN 0.837 nan 8.230 nan 0.000 0.446 94 S N -0.941 114.798 115.700 0.066 0.000 2.627 94 S HA 0.368 4.848 4.470 0.017 0.000 0.268 94 S C -1.576 173.079 174.600 0.091 0.000 1.130 94 S CA -1.099 57.142 58.200 0.070 0.000 0.819 94 S CB 1.649 64.886 63.200 0.062 0.000 1.100 94 S HN 0.260 nan 8.310 nan 0.000 0.465 95 N N 0.391 119.146 118.700 0.092 0.000 2.525 95 N HA 0.616 5.366 4.740 0.017 0.000 0.270 95 N C -1.756 173.811 175.510 0.095 0.000 1.321 95 N CA -0.751 52.370 53.050 0.118 0.000 0.797 95 N CB 2.249 40.819 38.487 0.137 0.000 1.529 95 N HN 0.897 nan 8.380 nan 0.000 0.491 96 K N 0.738 121.209 120.400 0.119 0.000 2.525 96 K HA 0.410 4.741 4.320 0.017 0.000 0.254 96 K C -1.757 174.840 176.600 -0.005 0.000 0.934 96 K CA -0.667 55.626 56.287 0.011 0.000 0.802 96 K CB 2.227 34.733 32.500 0.011 0.000 1.295 96 K HN 0.382 nan 8.250 nan 0.000 0.433 97 V N 4.786 124.603 119.914 -0.162 0.000 2.439 97 V HA 0.517 4.647 4.120 0.017 0.000 0.282 97 V C -0.712 175.132 176.094 -0.416 0.000 1.039 97 V CA -0.399 61.849 62.300 -0.086 0.000 0.913 97 V CB 0.682 32.522 31.823 0.028 0.000 0.983 97 V HN 0.567 nan 8.190 nan 0.000 0.460 98 F N 3.020 122.957 119.950 -0.022 0.000 2.561 98 F HA 0.684 5.220 4.527 0.016 0.000 0.321 98 F C 0.268 175.839 175.800 -0.382 0.000 1.065 98 F CA -0.829 57.046 58.000 -0.208 0.000 0.934 98 F CB 2.055 40.944 39.000 -0.184 0.000 1.215 98 F HN 0.265 nan 8.300 nan 0.000 0.471 99 K N 1.853 121.976 120.400 -0.462 0.000 2.422 99 K HA 0.647 4.977 4.320 0.017 0.000 0.251 99 K C -1.972 174.194 176.600 -0.723 0.000 0.933 99 K CA -1.007 54.988 56.287 -0.487 0.000 0.798 99 K CB 2.631 35.085 32.500 -0.078 0.000 1.238 99 K HN 0.504 nan 8.250 nan 0.000 0.428 100 Y N -0.060 120.047 120.300 -0.321 0.000 2.504 100 Y HA 0.178 4.737 4.550 0.015 0.000 0.344 100 Y C -0.699 175.108 175.900 -0.155 0.000 1.023 100 Y CA -1.132 56.864 58.100 -0.173 0.000 1.020 100 Y CB 1.952 40.317 38.460 -0.159 0.000 1.282 100 Y HN 0.606 nan 8.280 nan 0.000 0.454 101 D N 2.146 122.657 120.400 0.185 0.000 2.264 101 D HA 0.387 5.037 4.640 0.017 0.000 0.250 101 D C -0.722 175.662 176.300 0.140 0.000 1.113 101 D CA -0.121 54.012 54.000 0.222 0.000 0.871 101 D CB 0.784 41.740 40.800 0.260 0.000 1.167 101 D HN 0.443 nan 8.370 nan 0.000 0.447 102 I N 4.218 124.857 120.570 0.114 0.000 2.308 102 I HA 0.216 4.396 4.170 0.017 0.000 0.293 102 I C 1.570 177.623 176.117 -0.107 0.000 1.078 102 I CA -0.322 60.992 61.300 0.023 0.000 1.292 102 I CB 1.315 39.328 38.000 0.022 0.000 1.423 102 I HN 0.670 nan 8.210 nan 0.000 0.493 103 G N 5.987 114.710 108.800 -0.128 0.000 2.464 103 G HA2 -0.131 3.839 3.960 0.017 0.000 0.217 103 G HA3 -0.131 3.839 3.960 0.017 0.000 0.217 103 G C 0.042 174.878 174.900 -0.107 0.000 1.138 103 G CA 0.532 45.466 45.100 -0.276 0.000 0.793 103 G HN 0.538 nan 8.290 nan 0.000 0.539 104 Y N -0.357 119.878 120.300 -0.108 0.000 2.521 104 Y HA 0.570 5.128 4.550 0.013 0.000 0.332 104 Y C -1.640 174.303 175.900 0.072 0.000 1.121 104 Y CA -1.504 56.583 58.100 -0.022 0.000 1.037 104 Y CB 1.446 39.890 38.460 -0.026 0.000 1.330 104 Y HN 0.116 nan 8.280 nan 0.000 0.452 105 H N 5.346 123.900 119.070 -0.861 0.000 2.806 105 H HA 0.389 4.954 4.556 0.014 0.000 0.367 105 H C -2.350 172.524 175.328 -0.757 0.000 1.136 105 H CA -0.536 55.144 56.048 -0.614 0.000 1.178 105 H CB 2.095 31.685 29.762 -0.287 0.000 1.718 105 H HN 0.835 nan 8.280 nan 0.000 0.540 106 Y N 3.662 123.252 120.300 -1.184 0.000 2.457 106 Y HA 0.260 4.819 4.550 0.015 0.000 0.343 106 Y C -1.394 174.068 175.900 -0.729 0.000 0.994 106 Y CA -0.690 56.945 58.100 -0.775 0.000 1.031 106 Y CB 2.043 40.364 38.460 -0.231 0.000 1.246 106 Y HN 0.669 nan 8.280 nan 0.000 0.449 107 Q N 5.631 124.847 119.800 -0.973 0.000 2.325 107 Q HA 0.359 4.709 4.340 0.017 0.000 0.270 107 Q C -1.323 174.303 176.000 -0.624 0.000 1.020 107 Q CA -0.741 54.737 55.803 -0.542 0.000 0.785 107 Q CB 1.563 30.140 28.738 -0.268 0.000 1.259 107 Q HN 0.720 nan 8.270 nan 0.000 0.452 108 K N 0.000 120.258 120.400 -0.237 0.000 2.780 108 K HA 0.000 4.330 4.320 0.017 0.000 0.191 108 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 108 K CB 0.000 32.541 32.500 0.068 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543