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 1ibk_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.347 122.918 120.570 0.001 0.000 2.439 4 I HA 0.381 4.551 4.170 -0.000 0.000 0.283 4 I C -0.209 175.909 176.117 0.001 0.000 1.023 4 I CA -0.918 60.382 61.300 0.000 0.000 1.100 4 I CB 1.796 39.796 38.000 -0.000 0.000 1.238 4 I HN 0.220 nan 8.210 nan 0.000 0.445 5 R N 7.373 127.874 120.500 0.001 0.000 2.308 5 R HA 0.339 4.679 4.340 -0.000 0.000 0.325 5 R C -1.002 175.299 176.300 0.002 0.000 1.161 5 R CA -0.589 55.512 56.100 0.002 0.000 1.022 5 R CB 0.051 30.353 30.300 0.003 0.000 1.091 5 R HN 0.491 nan 8.270 nan 0.000 0.497 6 I N 2.367 122.938 120.570 0.002 0.000 2.307 6 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 6 I C -0.104 176.014 176.117 0.002 0.000 1.054 6 I CA -0.616 60.684 61.300 0.000 0.000 1.218 6 I CB 1.126 39.125 38.000 -0.001 0.000 1.398 6 I HN 0.285 nan 8.210 nan 0.000 0.475 7 K N 6.741 127.142 120.400 0.002 0.000 2.250 7 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 7 K C -0.920 175.682 176.600 0.003 0.000 1.098 7 K CA -0.425 55.866 56.287 0.006 0.000 0.916 7 K CB 0.506 33.011 32.500 0.008 0.000 1.209 7 K HN 0.696 nan 8.250 nan 0.000 0.461 8 L N 5.539 126.765 121.223 0.005 0.000 2.326 8 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 8 L C 0.154 177.028 176.870 0.007 0.000 1.092 8 L CA -0.312 54.527 54.840 -0.002 0.000 0.810 8 L CB 0.815 42.873 42.059 -0.002 0.000 1.153 8 L HN 0.638 nan 8.230 nan 0.000 0.439 9 R N 2.515 123.010 120.500 -0.007 0.000 2.604 9 R HA 0.856 5.196 4.340 -0.000 0.000 0.281 9 R C -0.994 175.283 176.300 -0.037 0.000 1.020 9 R CA -0.778 55.327 56.100 0.008 0.000 0.899 9 R CB 2.041 32.350 30.300 0.015 0.000 1.205 9 R HN 0.631 nan 8.270 nan 0.000 0.450 10 G N 1.232 110.025 108.800 -0.011 0.000 2.704 10 G HA2 0.366 4.326 3.960 -0.000 0.000 0.293 10 G HA3 0.366 4.326 3.960 -0.000 0.000 0.293 10 G C -0.542 174.395 174.900 0.061 0.000 1.421 10 G CA -0.969 44.088 45.100 -0.073 0.000 0.870 10 G HN 0.553 nan 8.290 nan 0.000 0.492 11 F N -0.602 119.326 119.950 -0.035 0.000 2.259 11 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 11 F C 1.255 176.989 175.800 -0.110 0.000 1.088 11 F CA 0.433 58.443 58.000 0.017 0.000 1.358 11 F CB 0.685 39.712 39.000 0.045 0.000 1.040 11 F HN 0.239 nan 8.300 nan 0.000 0.505 12 D N -0.239 120.168 120.400 0.013 0.000 2.217 12 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 12 D C 0.825 176.993 176.300 -0.219 0.000 1.054 12 D CA -0.264 53.690 54.000 -0.078 0.000 0.838 12 D CB 1.073 41.861 40.800 -0.021 0.000 1.162 12 D HN 0.268 nan 8.370 nan 0.000 0.472 13 H N 3.748 122.643 119.070 -0.291 0.000 2.436 13 H HA 0.022 4.578 4.556 -0.000 0.000 0.294 13 H C 0.871 176.163 175.328 -0.060 0.000 1.048 13 H CA 0.564 56.509 56.048 -0.172 0.000 1.353 13 H CB 0.074 29.830 29.762 -0.010 0.000 1.414 13 H HN 0.360 nan 8.280 nan 0.000 0.536 14 K N 0.417 120.325 120.400 -0.819 0.000 2.218 14 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 14 K C 2.094 178.563 176.600 -0.218 0.000 1.046 14 K CA 1.782 57.771 56.287 -0.497 0.000 0.933 14 K CB 0.023 32.287 32.500 -0.394 0.000 0.728 14 K HN 0.244 nan 8.250 nan 0.000 0.454 15 T N 1.379 115.827 114.554 -0.177 0.000 2.623 15 T HA 0.001 4.351 4.350 -0.000 0.000 0.254 15 T C 1.718 176.375 174.700 -0.073 0.000 1.075 15 T CA 0.842 62.881 62.100 -0.102 0.000 1.177 15 T CB -0.177 68.639 68.868 -0.088 0.000 0.869 15 T HN 0.077 nan 8.240 nan 0.000 0.403 16 L N 1.394 122.578 121.223 -0.065 0.000 2.129 16 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 16 L C 2.029 178.892 176.870 -0.012 0.000 1.087 16 L CA 1.204 56.025 54.840 -0.032 0.000 0.757 16 L CB -0.847 41.200 42.059 -0.020 0.000 0.896 16 L HN 0.284 nan 8.230 nan 0.000 0.434 17 D N -0.026 120.368 120.400 -0.010 0.000 2.403 17 D HA -0.054 4.586 4.640 -0.000 0.000 0.227 17 D C 1.606 177.902 176.300 -0.007 0.000 0.995 17 D CA 1.167 55.173 54.000 0.011 0.000 0.928 17 D CB 0.470 41.286 40.800 0.027 0.000 0.887 17 D HN 0.446 nan 8.370 nan 0.000 0.529 18 A N -0.495 122.311 122.820 -0.022 0.000 1.853 18 A HA 0.044 4.364 4.320 -0.000 0.000 0.204 18 A C 1.985 179.557 177.584 -0.020 0.000 1.724 18 A CA 0.612 52.636 52.037 -0.022 0.000 1.105 18 A CB -0.131 18.849 19.000 -0.033 0.000 1.101 18 A HN 0.102 nan 8.150 nan 0.000 0.495 19 S N 0.861 116.546 115.700 -0.026 0.000 2.378 19 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 19 S C 2.177 176.767 174.600 -0.016 0.000 1.037 19 S CA 2.404 60.589 58.200 -0.024 0.000 1.069 19 S CB -0.608 62.573 63.200 -0.031 0.000 1.006 19 S HN 1.173 nan 8.310 nan 0.000 0.423 20 A N 0.706 123.519 122.820 -0.012 0.000 2.076 20 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 20 A C 2.059 179.641 177.584 -0.002 0.000 1.160 20 A CA 2.014 54.048 52.037 -0.005 0.000 0.653 20 A CB -0.915 18.086 19.000 0.002 0.000 0.801 20 A HN 0.651 nan 8.150 nan 0.000 0.455 21 Q N 0.324 120.122 119.800 -0.004 0.000 2.364 21 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 21 Q C 1.654 177.651 176.000 -0.004 0.000 0.977 21 Q CA 1.811 57.613 55.803 -0.002 0.000 0.885 21 Q CB -0.315 28.422 28.738 -0.003 0.000 0.941 21 Q HN 0.727 nan 8.270 nan 0.000 0.464 22 K N -0.485 119.911 120.400 -0.007 0.000 1.975 22 K HA -0.043 4.277 4.320 -0.000 0.000 0.210 22 K C 1.839 178.436 176.600 -0.005 0.000 1.041 22 K CA 1.271 57.553 56.287 -0.007 0.000 0.942 22 K CB -0.235 32.259 32.500 -0.010 0.000 0.729 22 K HN 0.128 nan 8.250 nan 0.000 0.439 23 I N 1.508 122.074 120.570 -0.005 0.000 2.597 23 I HA -0.267 3.903 4.170 -0.000 0.000 0.262 23 I C 2.030 178.146 176.117 -0.002 0.000 1.194 23 I CA 0.998 62.296 61.300 -0.004 0.000 1.437 23 I CB -0.640 37.357 38.000 -0.004 0.000 1.096 23 I HN -0.020 nan 8.210 nan 0.000 0.451 24 V N 0.351 120.265 119.914 -0.001 0.000 2.238 24 V HA -0.263 3.857 4.120 -0.000 0.000 0.235 24 V C 2.216 178.310 176.094 0.000 0.000 1.037 24 V CA 1.935 64.236 62.300 0.001 0.000 0.991 24 V CB -0.665 31.160 31.823 0.002 0.000 0.638 24 V HN 0.399 nan 8.190 nan 0.000 0.457 25 E N 0.017 120.217 120.200 -0.000 0.000 2.409 25 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 25 E C 1.844 178.443 176.600 -0.001 0.000 1.024 25 E CA 0.697 57.096 56.400 -0.000 0.000 0.861 25 E CB -0.177 29.522 29.700 -0.001 0.000 0.788 25 E HN 0.595 nan 8.360 nan 0.000 0.521 26 A N 1.968 124.787 122.820 -0.002 0.000 2.213 26 A HA -0.034 4.286 4.320 -0.000 0.000 0.192 26 A C 2.374 179.957 177.584 -0.002 0.000 1.296 26 A CA 1.285 53.320 52.037 -0.003 0.000 0.703 26 A CB -1.131 17.867 19.000 -0.004 0.000 0.941 26 A HN 0.277 nan 8.150 nan 0.000 0.517 27 A N -0.969 121.850 122.820 -0.002 0.000 2.084 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.221 27 A C 1.903 179.487 177.584 -0.001 0.000 1.161 27 A CA 1.604 53.640 52.037 -0.002 0.000 0.653 27 A CB -0.549 18.450 19.000 -0.001 0.000 0.802 27 A HN 0.508 nan 8.150 nan 0.000 0.457 28 R N -0.354 120.146 120.500 -0.000 0.000 4.218 28 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 28 R C 0.238 176.538 176.300 0.000 0.000 2.100 28 R CA 0.292 56.392 56.100 0.000 0.000 1.727 28 R CB -0.288 30.012 30.300 0.001 0.000 1.186 28 R HN 0.491 nan 8.270 nan 0.000 0.645 29 R N -1.735 118.765 120.500 -0.000 0.000 2.478 29 R HA 0.049 4.389 4.340 -0.000 0.000 0.377 29 R C -0.070 176.230 176.300 -0.001 0.000 0.853 29 R CA 0.290 56.390 56.100 -0.000 0.000 1.113 29 R CB 1.115 31.415 30.300 -0.001 0.000 1.725 29 R HN 0.195 nan 8.270 nan 0.000 0.524 30 S N -1.908 113.792 115.700 -0.001 0.000 2.883 30 S HA 0.344 4.814 4.470 -0.000 0.000 0.227 30 S C 0.128 174.728 174.600 -0.000 0.000 0.779 30 S CA -0.131 58.069 58.200 -0.001 0.000 1.232 30 S CB 1.151 64.350 63.200 -0.001 0.000 1.314 30 S HN 0.298 nan 8.310 nan 0.000 0.554 31 G N 1.086 109.886 108.800 -0.000 0.000 2.578 31 G HA2 0.702 4.662 3.960 -0.000 0.000 0.302 31 G HA3 0.702 4.662 3.960 -0.000 0.000 0.302 31 G C -0.650 174.250 174.900 0.000 0.000 1.243 31 G CA -0.096 45.004 45.100 -0.000 0.000 0.843 31 G HN 0.955 nan 8.290 nan 0.000 0.486 32 A N -0.369 122.451 122.820 0.001 0.000 2.555 32 A HA 0.330 4.650 4.320 -0.000 0.000 0.233 32 A C 1.181 178.766 177.584 0.001 0.000 1.060 32 A CA 1.019 53.057 52.037 0.001 0.000 0.759 32 A CB 0.202 19.203 19.000 0.001 0.000 0.995 32 A HN 0.749 nan 8.150 nan 0.000 0.506 33 Q N 0.846 120.647 119.800 0.002 0.000 2.541 33 Q HA 0.198 4.538 4.340 -0.000 0.000 0.215 33 Q C -0.062 175.939 176.000 0.002 0.000 0.977 33 Q CA 0.586 56.391 55.803 0.002 0.000 0.934 33 Q CB -0.692 28.047 28.738 0.002 0.000 0.988 33 Q HN 0.806 nan 8.270 nan 0.000 0.521 34 V N -0.994 118.921 119.914 0.002 0.000 3.692 34 V HA -0.281 3.839 4.120 -0.000 0.000 0.526 34 V C 0.405 176.501 176.094 0.004 0.000 0.682 34 V CA 1.004 63.306 62.300 0.003 0.000 2.085 34 V CB -0.773 31.052 31.823 0.003 0.000 2.493 34 V HN 0.324 nan 8.190 nan 0.000 0.516 35 S N 2.145 117.848 115.700 0.004 0.000 2.768 35 S HA 0.464 4.934 4.470 -0.000 0.000 0.246 35 S C 0.809 175.413 174.600 0.007 0.000 1.006 35 S CA 0.840 59.043 58.200 0.005 0.000 1.075 35 S CB -0.183 63.020 63.200 0.006 0.000 0.786 35 S HN 2.183 nan 8.310 nan 0.000 0.468 36 G N 3.296 112.100 108.800 0.006 0.000 2.939 36 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.278 36 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.278 36 G C -3.027 171.879 174.900 0.010 0.000 1.487 36 G CA -1.014 44.090 45.100 0.008 0.000 0.935 36 G HN 0.263 nan 8.290 nan 0.000 0.553 37 P HA 0.394 nan 4.420 nan 0.000 0.281 37 P C 0.033 177.344 177.300 0.018 0.000 1.286 37 P CA -0.092 63.017 63.100 0.015 0.000 0.772 37 P CB 0.420 32.130 31.700 0.017 0.000 0.862 38 I N 7.234 127.815 120.570 0.018 0.000 2.325 38 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 38 I C -0.723 175.410 176.117 0.026 0.000 1.019 38 I CA -2.519 58.792 61.300 0.019 0.000 1.302 38 I CB 1.374 39.384 38.000 0.016 0.000 1.401 38 I HN 0.184 nan 8.210 nan 0.000 0.485 39 P HA -0.206 nan 4.420 nan 0.000 0.205 39 P C 0.375 177.699 177.300 0.040 0.000 1.164 39 P CA 0.854 63.977 63.100 0.038 0.000 0.938 39 P CB 0.684 32.403 31.700 0.031 0.000 0.777 40 L N -1.709 119.531 121.223 0.029 0.000 2.344 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.542 40 L C -2.238 174.648 176.870 0.027 0.000 1.001 40 L CA -0.901 53.955 54.840 0.027 0.000 1.242 40 L CB -0.845 41.233 42.059 0.032 0.000 1.749 40 L HN 0.161 nan 8.230 nan 0.000 0.902 41 P HA 0.007 nan 4.420 nan 0.000 0.268 41 P C -0.447 176.853 177.300 0.000 0.000 1.189 41 P CA 0.184 63.283 63.100 -0.001 0.000 0.771 41 P CB 0.379 32.075 31.700 -0.007 0.000 0.822 42 T N 2.799 117.336 114.554 -0.029 0.000 2.859 42 T HA 0.377 4.727 4.350 -0.000 0.000 0.281 42 T C 0.273 174.940 174.700 -0.056 0.000 1.005 42 T CA -0.651 61.419 62.100 -0.048 0.000 1.025 42 T CB 0.952 69.730 68.868 -0.149 0.000 0.977 42 T HN 0.265 nan 8.240 nan 0.000 0.458 43 R N 2.040 122.520 120.500 -0.033 0.000 2.239 43 R HA 0.512 4.852 4.340 -0.000 0.000 0.332 43 R C -0.814 175.455 176.300 -0.052 0.000 0.988 43 R CA -0.518 55.561 56.100 -0.036 0.000 0.859 43 R CB 1.151 31.447 30.300 -0.007 0.000 1.148 43 R HN 0.363 nan 8.270 nan 0.000 0.482 44 V N 3.892 123.754 119.914 -0.087 0.000 2.686 44 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 44 V C 0.552 176.563 176.094 -0.138 0.000 1.057 44 V CA -0.526 61.708 62.300 -0.110 0.000 1.012 44 V CB 1.369 33.117 31.823 -0.125 0.000 1.006 44 V HN 0.535 nan 8.190 nan 0.000 0.477 45 R N 4.048 124.443 120.500 -0.175 0.000 2.320 45 R HA 0.454 4.794 4.340 -0.000 0.000 0.319 45 R C -0.214 175.758 176.300 -0.547 0.000 0.969 45 R CA -0.404 55.504 56.100 -0.321 0.000 0.857 45 R CB 1.183 31.336 30.300 -0.245 0.000 1.160 45 R HN 0.655 nan 8.270 nan 0.000 0.491 46 R N 1.972 122.138 120.500 -0.556 0.000 2.528 46 R HA 0.483 4.823 4.340 -0.000 0.000 0.271 46 R C -0.450 175.355 176.300 -0.824 0.000 1.056 46 R CA -0.136 55.652 56.100 -0.521 0.000 1.117 46 R CB 0.908 31.000 30.300 -0.347 0.000 1.085 46 R HN 0.282 nan 8.270 nan 0.000 0.530 47 F N -0.503 119.490 119.950 0.071 0.000 2.585 47 F HA 0.249 4.776 4.527 -0.000 0.000 0.319 47 F C -0.316 175.610 175.800 0.210 0.000 1.165 47 F CA -0.740 57.351 58.000 0.151 0.000 0.949 47 F CB 2.541 41.683 39.000 0.236 0.000 1.218 47 F HN 0.257 nan 8.300 nan 0.000 0.453 48 T N 3.505 118.265 114.554 0.344 0.000 2.815 48 T HA 0.620 4.970 4.350 -0.000 0.000 0.289 48 T C -0.837 173.975 174.700 0.188 0.000 1.000 48 T CA -0.689 61.604 62.100 0.322 0.000 0.958 48 T CB 1.202 70.264 68.868 0.325 0.000 0.944 48 T HN 0.393 nan 8.240 nan 0.000 0.442 49 V N 1.719 121.699 119.914 0.109 0.000 2.577 49 V HA 0.576 4.696 4.120 -0.000 0.000 0.303 49 V C 0.160 176.268 176.094 0.023 0.000 1.042 49 V CA -1.365 60.991 62.300 0.094 0.000 0.872 49 V CB 1.210 33.135 31.823 0.170 0.000 0.998 49 V HN 0.869 nan 8.190 nan 0.000 0.423 50 I N 3.546 124.131 120.570 0.026 0.000 3.015 50 I HA -0.062 4.108 4.170 -0.000 0.000 0.309 50 I C 1.957 178.083 176.117 0.015 0.000 1.229 50 I CA 0.365 61.672 61.300 0.011 0.000 1.430 50 I CB 0.143 38.160 38.000 0.028 0.000 1.347 50 I HN 0.779 nan 8.210 nan 0.000 0.544 51 R N 4.224 124.714 120.500 -0.017 0.000 2.112 51 R HA -0.121 4.219 4.340 -0.000 0.000 0.242 51 R C 1.087 177.393 176.300 0.009 0.000 1.137 51 R CA 1.723 57.811 56.100 -0.020 0.000 0.944 51 R CB -0.254 30.012 30.300 -0.058 0.000 0.857 51 R HN 0.869 nan 8.270 nan 0.000 0.435 52 G N -0.704 108.105 108.800 0.016 0.000 2.521 52 G HA2 0.480 4.440 3.960 -0.000 0.000 0.323 52 G HA3 0.480 4.440 3.960 -0.000 0.000 0.323 52 G C -2.445 172.522 174.900 0.111 0.000 1.211 52 G CA -1.256 43.873 45.100 0.048 0.000 0.979 52 G HN 0.052 nan 8.290 nan 0.000 0.490 53 P HA 0.332 nan 4.420 nan 0.000 0.306 53 P C -0.126 177.328 177.300 0.257 0.000 1.309 53 P CA -0.771 62.426 63.100 0.162 0.000 0.759 53 P CB 0.597 32.385 31.700 0.146 0.000 1.314 54 F N 0.682 120.666 119.950 0.058 0.000 1.917 54 F HA -0.322 4.205 4.527 0.000 0.000 0.138 54 F C 1.312 177.122 175.800 0.016 0.000 0.978 54 F CA 1.849 59.869 58.000 0.033 0.000 0.572 54 F CB -0.708 38.306 39.000 0.024 0.000 0.683 54 F HN 0.776 nan 8.300 nan 0.000 0.742 55 K N 3.630 123.722 120.400 -0.512 0.000 1.682 55 K HA -0.343 3.977 4.320 -0.000 0.000 0.585 55 K C 0.162 176.685 176.600 -0.129 0.000 1.828 55 K CA 1.006 57.038 56.287 -0.426 0.000 0.967 55 K CB -0.882 31.258 32.500 -0.602 0.000 1.624 55 K HN 1.233 nan 8.250 nan 0.000 0.656 56 H N -0.591 118.442 119.070 -0.061 0.000 3.049 56 H HA -0.142 4.414 4.556 -0.000 0.000 0.250 56 H C 1.409 176.713 175.328 -0.039 0.000 1.219 56 H CA 1.806 57.839 56.048 -0.026 0.000 1.117 56 H CB -1.921 27.843 29.762 0.003 0.000 1.251 56 H HN 0.681 nan 8.280 nan 0.000 0.338 57 K N 0.323 120.728 120.400 0.008 0.000 2.209 57 K HA -0.285 4.035 4.320 -0.000 0.000 0.220 57 K C 0.710 177.314 176.600 0.006 0.000 1.002 57 K CA 2.520 58.802 56.287 -0.008 0.000 0.947 57 K CB -0.482 31.999 32.500 -0.032 0.000 0.891 57 K HN 0.238 nan 8.250 nan 0.000 0.476 58 D N 1.059 121.467 120.400 0.012 0.000 2.403 58 D HA 0.042 4.682 4.640 -0.000 0.000 0.260 58 D C 0.700 176.990 176.300 -0.017 0.000 1.243 58 D CA 0.340 54.337 54.000 -0.004 0.000 0.918 58 D CB 0.275 41.074 40.800 -0.001 0.000 0.939 58 D HN 0.334 nan 8.370 nan 0.000 0.507 59 S N 0.598 116.292 115.700 -0.010 0.000 2.315 59 S HA 0.014 4.484 4.470 -0.000 0.000 0.196 59 S C 1.200 175.744 174.600 -0.092 0.000 1.045 59 S CA 0.325 58.501 58.200 -0.040 0.000 1.055 59 S CB 0.498 63.690 63.200 -0.014 0.000 0.963 59 S HN 0.148 nan 8.310 nan 0.000 0.439 60 R N 0.369 120.810 120.500 -0.099 0.000 1.257 60 R HA -0.174 4.166 4.340 -0.000 0.000 0.016 60 R C -0.058 176.081 176.300 -0.268 0.000 0.960 60 R CA 1.574 57.567 56.100 -0.178 0.000 1.976 60 R CB -1.425 28.723 30.300 -0.253 0.000 0.149 60 R HN 0.654 nan 8.270 nan 0.000 0.731 61 E N 0.840 120.829 120.200 -0.350 0.000 7.375 61 E HA -0.238 4.112 4.350 -0.000 0.000 0.453 61 E C -1.303 174.967 176.600 -0.551 0.000 0.326 61 E CA 1.168 57.318 56.400 -0.417 0.000 0.628 61 E CB -0.283 29.200 29.700 -0.363 0.000 0.945 61 E HN 0.532 nan 8.360 nan 0.000 0.319 62 H N 3.105 121.923 119.070 -0.420 0.000 2.463 62 H HA 0.582 5.138 4.556 0.000 0.000 0.332 62 H C -0.518 174.549 175.328 -0.434 0.000 1.127 62 H CA -0.651 55.181 56.048 -0.360 0.000 1.238 62 H CB 0.879 30.550 29.762 -0.152 0.000 1.478 62 H HN 0.267 nan 8.280 nan 0.000 0.499 63 F N 1.826 121.932 119.950 0.259 0.000 2.529 63 F HA 0.253 4.779 4.527 -0.000 0.000 0.320 63 F C -0.317 175.604 175.800 0.203 0.000 1.118 63 F CA -1.018 57.116 58.000 0.223 0.000 0.915 63 F CB 2.015 41.180 39.000 0.274 0.000 1.161 63 F HN 0.600 nan 8.300 nan 0.000 0.445 64 E N 1.868 122.265 120.200 0.329 0.000 2.393 64 E HA 0.711 5.061 4.350 -0.000 0.000 0.265 64 E C -1.680 174.996 176.600 0.126 0.000 0.941 64 E CA -1.097 55.372 56.400 0.114 0.000 0.801 64 E CB 2.196 31.889 29.700 -0.011 0.000 1.313 64 E HN 0.367 nan 8.360 nan 0.000 0.435 65 L N 1.229 122.456 121.223 0.007 0.000 2.475 65 L HA 0.327 4.667 4.340 -0.000 0.000 0.253 65 L C -1.047 175.765 176.870 -0.097 0.000 1.483 65 L CA -0.474 54.329 54.840 -0.062 0.000 0.869 65 L CB 0.424 42.475 42.059 -0.014 0.000 1.086 65 L HN 0.642 nan 8.230 nan 0.000 0.514 66 R N 0.440 120.909 120.500 -0.052 0.000 2.483 66 R HA 0.206 4.546 4.340 -0.000 0.000 0.329 66 R C -0.727 175.680 176.300 0.178 0.000 0.961 66 R CA 0.181 56.248 56.100 -0.055 0.000 1.041 66 R CB -0.663 29.543 30.300 -0.156 0.000 0.930 66 R HN 0.423 nan 8.270 nan 0.000 0.413 67 T N 4.972 119.638 114.554 0.186 0.000 2.929 67 T HA 0.190 4.540 4.350 -0.000 0.000 0.331 67 T C -0.240 174.663 174.700 0.338 0.000 1.120 67 T CA -0.616 61.732 62.100 0.414 0.000 0.973 67 T CB 0.068 69.119 68.868 0.305 0.000 1.036 67 T HN 0.561 nan 8.240 nan 0.000 0.502 68 H N 2.520 121.678 119.070 0.147 0.000 2.508 68 H HA 0.477 5.033 4.556 -0.000 0.000 0.358 68 H C 0.065 175.436 175.328 0.073 0.000 1.212 68 H CA -1.279 54.825 56.048 0.093 0.000 1.356 68 H CB 1.067 30.887 29.762 0.097 0.000 1.525 68 H HN 0.363 nan 8.280 nan 0.000 0.578 69 N N 0.867 119.679 118.700 0.187 0.000 2.453 69 N HA 0.453 5.193 4.740 -0.000 0.000 0.290 69 N C -0.549 175.011 175.510 0.085 0.000 1.250 69 N CA -0.799 52.315 53.050 0.106 0.000 0.815 69 N CB 2.351 40.880 38.487 0.071 0.000 1.381 69 N HN 0.461 nan 8.380 nan 0.000 0.510 70 R N 0.581 121.113 120.500 0.054 0.000 2.634 70 R HA 0.314 4.654 4.340 -0.000 0.000 0.263 70 R C -0.123 176.193 176.300 0.027 0.000 1.060 70 R CA -0.591 55.533 56.100 0.041 0.000 0.898 70 R CB 1.037 31.360 30.300 0.038 0.000 1.253 70 R HN 0.405 nan 8.270 nan 0.000 0.461 71 L N 1.010 122.246 121.223 0.022 0.000 2.777 71 L HA 0.257 4.597 4.340 -0.000 0.000 0.172 71 L C 1.175 178.052 176.870 0.011 0.000 1.179 71 L CA 1.319 56.169 54.840 0.015 0.000 0.859 71 L CB -0.452 41.615 42.059 0.014 0.000 1.269 71 L HN 0.524 nan 8.230 nan 0.000 0.511 72 V N -0.610 119.311 119.914 0.011 0.000 0.621 72 V HA -0.344 3.776 4.120 -0.000 0.000 0.092 72 V C 0.034 176.131 176.094 0.007 0.000 1.583 72 V CA 1.455 63.760 62.300 0.008 0.000 3.311 72 V CB -1.211 30.616 31.823 0.007 0.000 0.582 72 V HN 0.648 nan 8.190 nan 0.000 0.594 73 D N -0.188 120.215 120.400 0.005 0.000 5.989 73 D HA -0.100 4.540 4.640 -0.000 0.000 0.236 73 D C -0.894 175.408 176.300 0.003 0.000 1.693 73 D CA 1.153 55.156 54.000 0.004 0.000 1.470 73 D CB -0.431 40.372 40.800 0.005 0.000 0.653 73 D HN 0.764 nan 8.370 nan 0.000 0.358 74 I N 4.383 124.954 120.570 0.002 0.000 2.355 74 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 74 I C 0.817 176.934 176.117 0.001 0.000 0.999 74 I CA -0.807 60.494 61.300 0.001 0.000 1.163 74 I CB 0.942 38.942 38.000 0.000 0.000 1.316 74 I HN 0.245 nan 8.210 nan 0.000 0.454 75 I N 5.342 125.913 120.570 0.001 0.000 2.918 75 I HA 0.313 4.483 4.170 -0.000 0.000 0.316 75 I C 0.048 176.166 176.117 0.001 0.000 1.001 75 I CA -0.824 60.477 61.300 0.001 0.000 1.142 75 I CB 0.729 38.729 38.000 0.001 0.000 1.356 75 I HN 0.627 nan 8.210 nan 0.000 0.524 76 N N 2.260 120.961 118.700 0.001 0.000 2.525 76 N HA -0.096 4.644 4.740 -0.000 0.000 0.283 76 N C -2.391 173.119 175.510 -0.000 0.000 1.259 76 N CA 0.029 53.079 53.050 0.000 0.000 0.689 76 N CB -0.944 37.543 38.487 0.000 0.000 0.899 76 N HN 0.386 nan 8.380 nan 0.000 0.541 77 P HA 0.096 nan 4.420 nan 0.000 0.268 77 P C -0.563 176.736 177.300 -0.001 0.000 1.541 77 P CA -0.013 63.087 63.100 -0.001 0.000 1.093 77 P CB 0.015 31.715 31.700 -0.001 0.000 1.551 78 N N 4.764 123.463 118.700 -0.001 0.000 3.234 78 N HA 0.069 4.809 4.740 -0.000 0.000 0.272 78 N C 1.301 176.811 175.510 -0.001 0.000 1.254 78 N CA -0.525 52.525 53.050 -0.001 0.000 1.087 78 N CB 0.341 38.828 38.487 -0.001 0.000 1.356 78 N HN 0.202 nan 8.380 nan 0.000 0.511 79 R N 1.186 121.685 120.500 -0.001 0.000 2.547 79 R HA -0.345 3.995 4.340 -0.000 0.000 0.238 79 R C 1.813 178.112 176.300 -0.002 0.000 0.765 79 R CA 2.241 58.340 56.100 -0.002 0.000 0.190 79 R CB -1.125 29.174 30.300 -0.001 0.000 0.584 79 R HN 0.371 nan 8.270 nan 0.000 0.225 80 K N 0.492 120.891 120.400 -0.002 0.000 2.144 80 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 80 K C 1.972 178.571 176.600 -0.002 0.000 1.047 80 K CA 2.877 59.163 56.287 -0.002 0.000 0.927 80 K CB -0.801 31.698 32.500 -0.002 0.000 0.716 80 K HN 0.703 nan 8.250 nan 0.000 0.454 81 T N -1.029 113.524 114.554 -0.002 0.000 2.685 81 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 81 T C 1.961 176.659 174.700 -0.003 0.000 1.034 81 T CA 1.862 63.961 62.100 -0.002 0.000 1.149 81 T CB -0.614 68.254 68.868 -0.002 0.000 0.860 81 T HN 0.282 nan 8.240 nan 0.000 0.449 82 I N 0.991 121.560 120.570 -0.003 0.000 2.315 82 I HA -0.083 4.087 4.170 -0.000 0.000 0.248 82 I C 2.844 178.959 176.117 -0.004 0.000 1.117 82 I CA 1.328 62.626 61.300 -0.003 0.000 1.404 82 I CB -0.494 37.505 38.000 -0.003 0.000 1.071 82 I HN 0.173 nan 8.210 nan 0.000 0.419 83 E N 0.948 121.146 120.200 -0.003 0.000 2.219 83 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 83 E C 2.137 178.735 176.600 -0.004 0.000 0.998 83 E CA 1.351 57.749 56.400 -0.004 0.000 0.818 83 E CB -0.161 29.538 29.700 -0.003 0.000 0.741 83 E HN 0.569 nan 8.360 nan 0.000 0.477 84 Q N -0.684 119.114 119.800 -0.004 0.000 2.123 84 Q HA 0.089 4.429 4.340 -0.000 0.000 0.196 84 Q C 0.862 176.859 176.000 -0.005 0.000 0.958 84 Q CA 0.489 56.289 55.803 -0.005 0.000 0.841 84 Q CB 0.112 28.848 28.738 -0.004 0.000 0.915 84 Q HN 0.263 nan 8.270 nan 0.000 0.455 85 L N 0.840 122.059 121.223 -0.005 0.000 2.919 85 L HA 0.137 4.477 4.340 -0.000 0.000 0.242 85 L C 0.673 177.539 176.870 -0.007 0.000 1.366 85 L CA -0.198 54.638 54.840 -0.006 0.000 1.212 85 L CB -0.130 41.926 42.059 -0.005 0.000 1.604 85 L HN 0.268 nan 8.230 nan 0.000 0.433 86 M N -1.072 118.524 119.600 -0.007 0.000 2.741 86 M HA 0.128 4.608 4.480 -0.000 0.000 0.211 86 M C 1.396 177.691 176.300 -0.008 0.000 1.811 86 M CA 1.377 56.673 55.300 -0.007 0.000 1.185 86 M CB 0.702 33.298 32.600 -0.006 0.000 1.320 86 M HN 0.010 nan 8.290 nan 0.000 0.583 87 T N -0.125 114.424 114.554 -0.008 0.000 3.041 87 T HA 0.412 4.762 4.350 -0.000 0.000 0.276 87 T C 0.397 175.091 174.700 -0.009 0.000 0.948 87 T CA -0.155 61.940 62.100 -0.008 0.000 0.885 87 T CB 0.367 69.230 68.868 -0.008 0.000 1.175 87 T HN 0.084 nan 8.240 nan 0.000 0.529 88 L N 3.291 124.509 121.223 -0.008 0.000 2.803 88 L HA 0.263 4.603 4.340 -0.000 0.000 0.241 88 L C -0.312 176.552 176.870 -0.010 0.000 1.404 88 L CA 0.194 55.029 54.840 -0.008 0.000 1.211 88 L CB -0.566 41.489 42.059 -0.007 0.000 1.585 88 L HN 0.226 nan 8.230 nan 0.000 0.430 89 D N -0.606 119.787 120.400 -0.011 0.000 2.531 89 D HA 0.606 5.246 4.640 -0.000 0.000 0.244 89 D C 0.262 176.553 176.300 -0.015 0.000 1.090 89 D CA -0.544 53.447 54.000 -0.014 0.000 0.989 89 D CB 2.659 43.450 40.800 -0.015 0.000 1.433 89 D HN -0.093 nan 8.370 nan 0.000 0.492 90 L N -1.487 119.725 121.223 -0.018 0.000 1.906 90 L HA 0.133 4.473 4.340 -0.000 0.000 0.169 90 L C -2.052 174.804 176.870 -0.023 0.000 1.261 90 L CA -0.235 54.594 54.840 -0.019 0.000 1.110 90 L CB -1.740 40.309 42.059 -0.017 0.000 2.318 90 L HN 0.317 nan 8.230 nan 0.000 0.489 91 P HA -0.070 nan 4.420 nan 0.000 0.267 91 P C -0.105 177.173 177.300 -0.037 0.000 1.158 91 P CA 0.836 63.916 63.100 -0.033 0.000 0.756 91 P CB 0.676 32.355 31.700 -0.037 0.000 0.766 92 T N 0.617 115.147 114.554 -0.040 0.000 3.056 92 T HA 0.128 4.478 4.350 -0.000 0.000 0.243 92 T C 1.463 176.125 174.700 -0.062 0.000 0.995 92 T CA 0.812 62.885 62.100 -0.044 0.000 1.091 92 T CB -0.238 68.611 68.868 -0.032 0.000 0.990 92 T HN 0.600 nan 8.240 nan 0.000 0.464 93 G N 2.241 111.007 108.800 -0.057 0.000 3.356 93 G HA2 0.419 4.379 3.960 -0.000 0.000 0.239 93 G HA3 0.419 4.379 3.960 -0.000 0.000 0.239 93 G C -0.036 174.800 174.900 -0.108 0.000 1.252 93 G CA 0.064 45.120 45.100 -0.073 0.000 1.611 93 G HN 0.325 nan 8.290 nan 0.000 0.580 94 V N -1.092 118.755 119.914 -0.112 0.000 3.105 94 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 94 V C -0.713 175.312 176.094 -0.115 0.000 1.287 94 V CA -1.047 61.189 62.300 -0.108 0.000 1.066 94 V CB 2.404 34.184 31.823 -0.070 0.000 1.105 94 V HN 0.215 nan 8.190 nan 0.000 0.462 95 E N 0.942 121.089 120.200 -0.090 0.000 3.386 95 E HA 0.249 4.599 4.350 -0.000 0.000 0.370 95 E C -2.393 174.175 176.600 -0.052 0.000 1.006 95 E CA -0.327 56.026 56.400 -0.078 0.000 0.812 95 E CB 1.353 30.989 29.700 -0.106 0.000 1.301 95 E HN 0.528 nan 8.360 nan 0.000 0.460 96 I N 2.289 122.837 120.570 -0.038 0.000 2.577 96 I HA 0.445 4.615 4.170 -0.000 0.000 0.305 96 I C 0.402 176.508 176.117 -0.019 0.000 0.986 96 I CA -0.518 60.768 61.300 -0.025 0.000 1.189 96 I CB 1.138 39.126 38.000 -0.020 0.000 1.355 96 I HN 0.255 nan 8.210 nan 0.000 0.476 97 E N 5.134 125.326 120.200 -0.012 0.000 2.199 97 E HA 0.605 4.955 4.350 -0.000 0.000 0.265 97 E C -1.332 175.265 176.600 -0.005 0.000 0.882 97 E CA -0.491 55.904 56.400 -0.008 0.000 0.759 97 E CB 1.964 31.661 29.700 -0.004 0.000 1.148 97 E HN 0.474 nan 8.360 nan 0.000 0.412 98 I N 2.815 123.382 120.570 -0.005 0.000 2.499 98 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 98 I C -0.144 175.972 176.117 -0.002 0.000 1.048 98 I CA -0.635 60.663 61.300 -0.004 0.000 1.062 98 I CB 1.789 39.786 38.000 -0.005 0.000 1.238 98 I HN 0.107 nan 8.210 nan 0.000 0.426 99 K N 3.614 124.013 120.400 -0.001 0.000 2.568 99 K HA 0.792 5.112 4.320 -0.000 0.000 0.273 99 K C -0.727 175.873 176.600 0.000 0.000 0.951 99 K CA -0.605 55.681 56.287 -0.000 0.000 0.854 99 K CB 2.585 35.085 32.500 0.000 0.000 1.424 99 K HN 0.814 nan 8.250 nan 0.000 0.427 100 T N 0.000 114.554 114.554 0.000 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.000 0.000 1.349 100 T CB 0.000 68.868 68.868 0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658