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 1xmq_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 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N 1.903 122.473 120.570 0.000 0.000 2.605 4 I HA 0.215 4.385 4.170 0.000 0.000 0.276 4 I C -0.577 175.540 176.117 0.000 0.000 1.161 4 I CA -0.494 60.806 61.300 0.000 0.000 1.064 4 I CB 1.636 39.636 38.000 -0.000 0.000 1.238 4 I HN 0.416 nan 8.210 nan 0.000 0.487 5 R N 7.205 127.705 120.500 0.000 0.000 2.357 5 R HA 0.503 4.843 4.340 0.000 0.000 0.330 5 R C -1.106 175.195 176.300 0.000 0.000 1.102 5 R CA 0.165 56.266 56.100 0.001 0.000 0.974 5 R CB 0.130 30.431 30.300 0.001 0.000 1.002 5 R HN 0.596 nan 8.270 nan 0.000 0.463 6 I N 2.997 123.568 120.570 0.000 0.000 2.608 6 I HA 0.438 4.608 4.170 0.000 0.000 0.295 6 I C -0.444 175.674 176.117 0.001 0.000 1.049 6 I CA -1.037 60.263 61.300 -0.001 0.000 1.063 6 I CB 2.309 40.308 38.000 -0.002 0.000 1.248 6 I HN 0.388 nan 8.210 nan 0.000 0.424 7 K N 5.459 125.858 120.400 -0.001 0.000 2.371 7 K HA 0.725 5.045 4.320 0.000 0.000 0.251 7 K C -1.571 175.028 176.600 -0.002 0.000 0.934 7 K CA -0.689 55.599 56.287 0.001 0.000 0.798 7 K CB 2.608 35.109 32.500 0.002 0.000 1.204 7 K HN 0.518 nan 8.250 nan 0.000 0.427 8 L N 4.498 125.723 121.223 0.002 0.000 2.342 8 L HA 0.523 4.863 4.340 0.000 0.000 0.276 8 L C -0.502 176.371 176.870 0.006 0.000 0.997 8 L CA -0.818 54.021 54.840 -0.002 0.000 0.838 8 L CB 1.392 43.452 42.059 0.002 0.000 1.224 8 L HN 0.530 nan 8.230 nan 0.000 0.416 9 R N 2.125 122.615 120.500 -0.016 0.000 2.409 9 R HA 0.858 5.198 4.340 0.000 0.000 0.313 9 R C -0.563 175.690 176.300 -0.077 0.000 0.953 9 R CA -0.569 55.520 56.100 -0.018 0.000 0.849 9 R CB 1.928 32.211 30.300 -0.028 0.000 1.171 9 R HN 0.586 nan 8.270 nan 0.000 0.458 10 G N 1.180 109.969 108.800 -0.019 0.000 2.733 10 G HA2 0.429 4.389 3.960 0.000 0.000 0.288 10 G HA3 0.429 4.389 3.960 0.000 0.000 0.288 10 G C -0.591 174.368 174.900 0.098 0.000 1.373 10 G CA -1.017 44.038 45.100 -0.074 0.000 0.895 10 G HN 0.557 nan 8.290 nan 0.000 0.479 11 F N -0.892 119.126 119.950 0.114 0.000 2.754 11 F HA 0.218 4.745 4.527 0.000 0.000 0.297 11 F C 0.881 176.815 175.800 0.224 0.000 1.122 11 F CA -0.151 57.920 58.000 0.119 0.000 1.400 11 F CB 0.918 39.962 39.000 0.073 0.000 1.117 11 F HN 0.185 nan 8.300 nan 0.000 0.587 12 D N -0.066 120.570 120.400 0.393 0.000 2.350 12 D HA 0.048 4.688 4.640 0.000 0.000 0.245 12 D C -0.113 176.323 176.300 0.226 0.000 1.036 12 D CA -0.327 53.860 54.000 0.313 0.000 0.848 12 D CB 1.069 41.958 40.800 0.148 0.000 1.307 12 D HN 0.212 nan 8.370 nan 0.000 0.469 13 H N 1.962 121.014 119.070 -0.030 0.000 2.640 13 H HA 0.355 4.911 4.556 -0.000 0.000 0.312 13 H C -0.201 175.056 175.328 -0.118 0.000 1.110 13 H CA -0.272 55.616 56.048 -0.268 0.000 1.098 13 H CB 0.332 29.724 29.762 -0.616 0.000 1.485 13 H HN 0.333 nan 8.280 nan 0.000 0.526 14 K N -0.707 119.549 120.400 -0.240 0.000 2.711 14 K HA -0.015 4.305 4.320 0.000 0.000 0.197 14 K C 1.468 178.013 176.600 -0.092 0.000 1.535 14 K CA 0.543 56.710 56.287 -0.201 0.000 1.170 14 K CB 0.598 32.952 32.500 -0.245 0.000 1.596 14 K HN 0.086 nan 8.250 nan 0.000 0.584 15 T N 1.328 115.848 114.554 -0.057 0.000 3.227 15 T HA 0.148 4.498 4.350 0.000 0.000 0.257 15 T C 1.064 175.753 174.700 -0.018 0.000 1.162 15 T CA 0.634 62.719 62.100 -0.025 0.000 1.051 15 T CB -0.031 68.836 68.868 -0.001 0.000 0.953 15 T HN 0.050 nan 8.240 nan 0.000 0.535 16 L N -1.459 119.750 121.223 -0.024 0.000 3.609 16 L HA 0.286 4.626 4.340 0.000 0.000 0.177 16 L C 2.124 178.982 176.870 -0.021 0.000 1.172 16 L CA -0.216 54.617 54.840 -0.012 0.000 0.849 16 L CB -0.526 41.537 42.059 0.008 0.000 1.539 16 L HN -0.069 nan 8.230 nan 0.000 0.623 17 D N 1.084 121.467 120.400 -0.027 0.000 2.347 17 D HA -0.309 4.331 4.640 0.000 0.000 0.189 17 D C 1.707 177.993 176.300 -0.023 0.000 1.020 17 D CA 2.432 56.418 54.000 -0.024 0.000 0.875 17 D CB 0.127 40.909 40.800 -0.030 0.000 0.928 17 D HN 0.438 nan 8.370 nan 0.000 0.454 18 A N -0.331 122.469 122.820 -0.033 0.000 1.956 18 A HA 0.026 4.346 4.320 0.000 0.000 0.212 18 A C 1.951 179.522 177.584 -0.022 0.000 1.188 18 A CA 0.803 52.823 52.037 -0.027 0.000 0.675 18 A CB 0.131 19.110 19.000 -0.034 0.000 0.845 18 A HN 0.148 nan 8.150 nan 0.000 0.455 19 S N -0.706 114.980 115.700 -0.024 0.000 2.768 19 S HA 0.494 4.964 4.470 0.000 0.000 0.246 19 S C 0.822 175.413 174.600 -0.014 0.000 1.006 19 S CA 0.610 58.799 58.200 -0.018 0.000 1.075 19 S CB -0.365 62.824 63.200 -0.019 0.000 0.786 19 S HN 0.769 nan 8.310 nan 0.000 0.468 20 A N 0.088 122.901 122.820 -0.012 0.000 2.334 20 A HA 0.319 4.639 4.320 0.000 0.000 0.184 20 A C 1.298 178.878 177.584 -0.007 0.000 1.594 20 A CA -0.107 51.925 52.037 -0.008 0.000 1.162 20 A CB -0.208 18.789 19.000 -0.005 0.000 1.426 20 A HN 0.507 nan 8.150 nan 0.000 0.494 21 Q N 0.383 120.178 119.800 -0.008 0.000 2.431 21 Q HA 0.079 4.419 4.340 0.000 0.000 0.210 21 Q C 1.090 177.086 176.000 -0.006 0.000 0.958 21 Q CA 0.570 56.369 55.803 -0.006 0.000 0.957 21 Q CB -0.111 28.623 28.738 -0.007 0.000 1.007 21 Q HN 0.649 nan 8.270 nan 0.000 0.511 22 K N -0.434 119.962 120.400 -0.007 0.000 2.128 22 K HA -0.012 4.308 4.320 0.000 0.000 0.202 22 K C 1.405 178.002 176.600 -0.005 0.000 1.050 22 K CA 0.513 56.796 56.287 -0.006 0.000 0.966 22 K CB 0.284 32.780 32.500 -0.007 0.000 0.759 22 K HN 0.155 nan 8.250 nan 0.000 0.454 23 I N 0.948 121.515 120.570 -0.005 0.000 2.916 23 I HA -0.175 3.995 4.170 0.000 0.000 0.267 23 I C 1.774 177.889 176.117 -0.003 0.000 1.263 23 I CA 0.975 62.273 61.300 -0.004 0.000 1.471 23 I CB -0.175 37.823 38.000 -0.004 0.000 1.089 23 I HN -0.100 nan 8.210 nan 0.000 0.468 24 V N -0.539 119.373 119.914 -0.003 0.000 2.426 24 V HA -0.067 4.053 4.120 0.000 0.000 0.242 24 V C 2.379 178.472 176.094 -0.002 0.000 1.036 24 V CA 1.167 63.466 62.300 -0.002 0.000 1.044 24 V CB -0.417 31.405 31.823 -0.002 0.000 0.688 24 V HN 0.301 nan 8.190 nan 0.000 0.462 25 E N 1.034 121.232 120.200 -0.003 0.000 2.046 25 E HA -0.031 4.319 4.350 0.000 0.000 0.190 25 E C 1.748 178.347 176.600 -0.003 0.000 0.982 25 E CA 1.280 57.679 56.400 -0.003 0.000 0.800 25 E CB -0.375 29.323 29.700 -0.003 0.000 0.756 25 E HN 0.479 nan 8.360 nan 0.000 0.449 26 A N 0.451 123.269 122.820 -0.003 0.000 3.004 26 A HA 0.349 4.669 4.320 0.000 0.000 0.252 26 A C 0.769 178.352 177.584 -0.002 0.000 1.802 26 A CA 0.931 52.966 52.037 -0.003 0.000 1.424 26 A CB -0.666 18.331 19.000 -0.003 0.000 1.005 26 A HN 0.172 nan 8.150 nan 0.000 0.631 27 A N -0.194 122.625 122.820 -0.002 0.000 2.378 27 A HA 0.180 4.500 4.320 0.000 0.000 0.220 27 A C 0.912 178.496 177.584 -0.001 0.000 2.858 27 A CA -0.274 51.762 52.037 -0.002 0.000 1.613 27 A CB -0.161 18.838 19.000 -0.002 0.000 0.255 27 A HN 0.421 nan 8.150 nan 0.000 0.587 28 R N -0.200 120.300 120.500 -0.001 0.000 2.393 28 R HA 0.211 4.551 4.340 0.000 0.000 0.244 28 R C 0.474 176.774 176.300 -0.001 0.000 0.920 28 R CA 0.354 56.453 56.100 -0.001 0.000 1.076 28 R CB 0.228 30.527 30.300 -0.001 0.000 1.119 28 R HN 0.342 nan 8.270 nan 0.000 0.524 29 R N -1.725 118.775 120.500 -0.001 0.000 2.504 29 R HA 0.098 4.438 4.340 0.000 0.000 0.396 29 R C 0.745 177.044 176.300 -0.001 0.000 0.896 29 R CA 0.135 56.234 56.100 -0.001 0.000 1.152 29 R CB 0.701 31.000 30.300 -0.001 0.000 1.681 29 R HN 0.027 nan 8.270 nan 0.000 0.537 30 S N -2.271 113.428 115.700 -0.001 0.000 2.679 30 S HA 0.427 4.897 4.470 0.000 0.000 0.258 30 S C 0.804 175.403 174.600 -0.001 0.000 1.068 30 S CA 0.117 58.317 58.200 -0.001 0.000 1.115 30 S CB 1.319 64.518 63.200 -0.001 0.000 1.078 30 S HN 0.239 nan 8.310 nan 0.000 0.603 31 G N 0.808 109.607 108.800 -0.001 0.000 2.949 31 G HA2 0.732 4.692 3.960 0.000 0.000 0.285 31 G HA3 0.732 4.692 3.960 0.000 0.000 0.285 31 G C -0.292 174.608 174.900 -0.000 0.000 1.395 31 G CA -0.357 44.743 45.100 -0.001 0.000 0.901 31 G HN 0.541 nan 8.290 nan 0.000 0.519 32 A N -0.624 122.196 122.820 -0.000 0.000 2.433 32 A HA 0.243 4.563 4.320 0.000 0.000 0.250 32 A C 1.438 179.022 177.584 0.000 0.000 1.113 32 A CA 0.809 52.846 52.037 0.000 0.000 0.794 32 A CB -0.106 18.894 19.000 0.000 0.000 1.067 32 A HN 0.788 nan 8.150 nan 0.000 0.510 33 Q N -0.800 119.000 119.800 0.000 0.000 2.576 33 Q HA 0.128 4.468 4.340 0.000 0.000 0.218 33 Q C -0.277 175.723 176.000 0.000 0.000 0.983 33 Q CA 0.717 56.520 55.803 0.000 0.000 0.920 33 Q CB -0.764 27.975 28.738 0.001 0.000 0.973 33 Q HN 0.772 nan 8.270 nan 0.000 0.528 34 V N -0.651 119.263 119.914 0.000 0.000 3.627 34 V HA -0.294 3.826 4.120 0.000 0.000 0.518 34 V C 1.003 177.097 176.094 0.001 0.000 0.682 34 V CA 0.742 63.042 62.300 0.001 0.000 2.073 34 V CB -1.023 30.800 31.823 0.000 0.000 2.489 34 V HN 0.414 nan 8.190 nan 0.000 0.513 35 S N 1.587 117.288 115.700 0.002 0.000 2.399 35 S HA 0.293 4.763 4.470 0.000 0.000 0.231 35 S C 0.979 175.581 174.600 0.003 0.000 1.022 35 S CA 1.704 59.906 58.200 0.002 0.000 0.983 35 S CB -0.068 63.133 63.200 0.003 0.000 0.803 35 S HN 2.513 nan 8.310 nan 0.000 0.480 36 G N 1.558 110.360 108.800 0.002 0.000 2.661 36 G HA2 -0.097 3.863 3.960 0.000 0.000 0.685 36 G HA3 -0.097 3.863 3.960 0.000 0.000 0.685 36 G C -3.397 171.505 174.900 0.004 0.000 1.298 36 G CA -0.832 44.270 45.100 0.003 0.000 0.855 36 G HN 0.108 nan 8.290 nan 0.000 0.560 37 P HA 0.432 nan 4.420 nan 0.000 0.280 37 P C -0.039 177.266 177.300 0.008 0.000 1.300 37 P CA -0.009 63.094 63.100 0.006 0.000 0.785 37 P CB 0.295 31.997 31.700 0.004 0.000 0.874 38 I N 7.244 127.820 120.570 0.010 0.000 2.331 38 I HA 0.197 4.367 4.170 0.000 0.000 0.292 38 I C -0.796 175.332 176.117 0.018 0.000 0.998 38 I CA -2.669 58.638 61.300 0.012 0.000 1.267 38 I CB 1.775 39.782 38.000 0.011 0.000 1.386 38 I HN 0.159 nan 8.210 nan 0.000 0.476 39 P HA -0.129 nan 4.420 nan 0.000 0.210 39 P C 0.212 177.535 177.300 0.039 0.000 1.189 39 P CA 0.806 63.924 63.100 0.029 0.000 0.920 39 P CB 0.617 32.333 31.700 0.026 0.000 0.782 40 L N -1.689 119.553 121.223 0.033 0.000 0.735 40 L HA -0.066 4.274 4.340 0.000 0.000 0.364 40 L C -2.201 174.695 176.870 0.043 0.000 1.004 40 L CA -0.959 53.901 54.840 0.033 0.000 1.222 40 L CB -1.292 40.787 42.059 0.033 0.000 0.325 40 L HN 0.180 nan 8.230 nan 0.000 0.197 41 P HA 0.057 nan 4.420 nan 0.000 0.267 41 P C -0.258 177.064 177.300 0.037 0.000 1.200 41 P CA 0.048 63.167 63.100 0.032 0.000 0.772 41 P CB 0.529 32.239 31.700 0.017 0.000 0.855 42 T N 2.819 117.394 114.554 0.034 0.000 2.922 42 T HA 0.308 4.658 4.350 0.000 0.000 0.285 42 T C 0.444 175.135 174.700 -0.016 0.000 1.005 42 T CA -0.492 61.614 62.100 0.010 0.000 1.061 42 T CB 0.600 69.451 68.868 -0.027 0.000 1.007 42 T HN 0.268 nan 8.240 nan 0.000 0.502 43 R N 2.013 122.501 120.500 -0.021 0.000 2.275 43 R HA 0.483 4.823 4.340 0.000 0.000 0.326 43 R C -0.935 175.338 176.300 -0.044 0.000 0.973 43 R CA -0.442 55.644 56.100 -0.024 0.000 0.854 43 R CB 1.121 31.419 30.300 -0.004 0.000 1.156 43 R HN 0.368 nan 8.270 nan 0.000 0.487 44 V N 4.321 124.195 119.914 -0.066 0.000 2.686 44 V HA 0.377 4.497 4.120 0.000 0.000 0.295 44 V C 0.431 176.458 176.094 -0.112 0.000 1.057 44 V CA -0.628 61.619 62.300 -0.088 0.000 1.012 44 V CB 1.423 33.191 31.823 -0.091 0.000 1.006 44 V HN 0.551 nan 8.190 nan 0.000 0.477 45 R N 3.825 124.244 120.500 -0.135 0.000 2.360 45 R HA 0.514 4.854 4.340 0.000 0.000 0.318 45 R C -0.667 175.418 176.300 -0.359 0.000 0.950 45 R CA -0.733 55.217 56.100 -0.250 0.000 0.837 45 R CB 1.573 31.762 30.300 -0.186 0.000 1.165 45 R HN 0.523 nan 8.270 nan 0.000 0.458 46 R N 2.670 122.896 120.500 -0.457 0.000 2.312 46 R HA 0.437 4.777 4.340 0.000 0.000 0.311 46 R C -0.532 175.412 176.300 -0.594 0.000 1.004 46 R CA -0.446 55.419 56.100 -0.392 0.000 0.902 46 R CB 0.829 30.948 30.300 -0.301 0.000 1.073 46 R HN 0.416 nan 8.270 nan 0.000 0.457 47 F N 0.474 120.454 119.950 0.050 0.000 2.496 47 F HA 0.259 4.786 4.527 0.000 0.000 0.341 47 F C 0.212 176.123 175.800 0.186 0.000 1.134 47 F CA -0.579 57.496 58.000 0.126 0.000 0.968 47 F CB 2.167 41.284 39.000 0.195 0.000 1.205 47 F HN 0.169 nan 8.300 nan 0.000 0.436 48 T N 3.722 118.462 114.554 0.311 0.000 2.770 48 T HA 0.510 4.860 4.350 0.000 0.000 0.297 48 T C -0.706 174.122 174.700 0.214 0.000 0.997 48 T CA -0.500 61.796 62.100 0.327 0.000 0.949 48 T CB 1.428 70.482 68.868 0.309 0.000 0.941 48 T HN 0.339 nan 8.240 nan 0.000 0.457 49 V N 4.606 124.615 119.914 0.158 0.000 2.864 49 V HA 0.562 4.682 4.120 0.000 0.000 0.314 49 V C -0.455 175.674 176.094 0.059 0.000 1.073 49 V CA -1.298 61.085 62.300 0.138 0.000 0.956 49 V CB 1.854 33.810 31.823 0.221 0.000 1.023 49 V HN 0.821 nan 8.190 nan 0.000 0.435 50 I N 6.018 126.624 120.570 0.059 0.000 2.452 50 I HA 0.256 4.426 4.170 0.000 0.000 0.287 50 I C 1.605 177.745 176.117 0.039 0.000 1.079 50 I CA -0.012 61.309 61.300 0.035 0.000 1.387 50 I CB 0.694 38.721 38.000 0.045 0.000 1.404 50 I HN 0.720 nan 8.210 nan 0.000 0.522 51 R N 4.343 124.848 120.500 0.008 0.000 2.097 51 R HA -0.093 4.247 4.340 0.000 0.000 0.236 51 R C 1.160 177.475 176.300 0.025 0.000 1.135 51 R CA 1.258 57.363 56.100 0.008 0.000 0.934 51 R CB -0.489 29.792 30.300 -0.032 0.000 0.846 51 R HN 0.792 nan 8.270 nan 0.000 0.431 52 G N 1.089 109.901 108.800 0.020 0.000 2.527 52 G HA2 0.120 4.080 3.960 0.000 0.000 0.248 52 G HA3 0.120 4.080 3.960 0.000 0.000 0.248 52 G C -1.609 173.354 174.900 0.106 0.000 1.231 52 G CA -1.007 44.118 45.100 0.042 0.000 0.838 52 G HN 0.144 nan 8.290 nan 0.000 0.570 53 P HA 0.043 nan 4.420 nan 0.000 0.229 53 P C -0.267 177.189 177.300 0.260 0.000 1.160 53 P CA 0.611 63.801 63.100 0.149 0.000 0.777 53 P CB 0.273 32.038 31.700 0.110 0.000 0.814 54 F N 1.280 121.285 119.950 0.091 0.000 2.581 54 F HA 0.368 4.895 4.527 0.000 0.000 0.311 54 F C 0.673 176.547 175.800 0.124 0.000 1.113 54 F CA -1.253 56.799 58.000 0.087 0.000 0.935 54 F CB 1.477 40.520 39.000 0.072 0.000 1.232 54 F HN -0.099 nan 8.300 nan 0.000 0.445 55 K N 3.985 124.076 120.400 -0.516 0.000 2.179 55 K HA -0.341 3.979 4.320 0.000 0.000 0.144 55 K C -0.315 176.184 176.600 -0.169 0.000 1.469 55 K CA 1.464 57.441 56.287 -0.518 0.000 0.623 55 K CB -1.307 30.672 32.500 -0.869 0.000 0.552 55 K HN 0.957 nan 8.250 nan 0.000 0.958 56 H N -0.179 118.793 119.070 -0.162 0.000 2.692 56 H HA -0.095 4.461 4.556 -0.000 0.000 0.316 56 H C 0.504 175.789 175.328 -0.073 0.000 1.176 56 H CA 1.596 57.592 56.048 -0.087 0.000 1.142 56 H CB -1.447 28.286 29.762 -0.048 0.000 1.475 56 H HN 0.604 nan 8.280 nan 0.000 0.423 57 K N 0.036 120.418 120.400 -0.031 0.000 2.664 57 K HA -0.022 4.298 4.320 0.000 0.000 0.193 57 K C 0.410 177.002 176.600 -0.013 0.000 1.028 57 K CA 1.069 57.342 56.287 -0.023 0.000 1.005 57 K CB 0.367 32.839 32.500 -0.048 0.000 0.815 57 K HN 0.229 nan 8.250 nan 0.000 0.496 58 D N -0.100 120.301 120.400 0.001 0.000 2.501 58 D HA 0.143 4.783 4.640 0.000 0.000 0.226 58 D C 0.080 176.367 176.300 -0.022 0.000 1.198 58 D CA -0.005 53.988 54.000 -0.011 0.000 0.830 58 D CB 0.844 41.639 40.800 -0.007 0.000 1.014 58 D HN 0.196 nan 8.370 nan 0.000 0.496 59 S N 0.161 115.847 115.700 -0.025 0.000 2.650 59 S HA 0.154 4.624 4.470 0.000 0.000 0.182 59 S C 1.023 175.556 174.600 -0.111 0.000 0.832 59 S CA 0.137 58.303 58.200 -0.057 0.000 0.860 59 S CB 1.160 64.336 63.200 -0.040 0.000 0.818 59 S HN 0.025 nan 8.310 nan 0.000 0.600 60 R N 0.744 121.184 120.500 -0.100 0.000 1.193 60 R HA -0.184 4.156 4.340 0.000 0.000 0.018 60 R C -0.043 176.105 176.300 -0.253 0.000 0.960 60 R CA 1.752 57.759 56.100 -0.154 0.000 1.987 60 R CB -1.352 28.823 30.300 -0.207 0.000 0.132 60 R HN 0.658 nan 8.270 nan 0.000 0.732 61 E N 0.662 120.642 120.200 -0.368 0.000 7.586 61 E HA -0.231 4.119 4.350 0.000 0.000 0.459 61 E C -1.335 174.920 176.600 -0.575 0.000 0.356 61 E CA 1.072 57.206 56.400 -0.443 0.000 0.644 61 E CB -0.286 29.188 29.700 -0.376 0.000 0.967 61 E HN 0.585 nan 8.360 nan 0.000 0.271 62 H N 2.931 121.749 119.070 -0.420 0.000 2.457 62 H HA 0.562 5.118 4.556 0.000 0.000 0.335 62 H C -0.601 174.456 175.328 -0.451 0.000 1.115 62 H CA -0.634 55.199 56.048 -0.358 0.000 1.219 62 H CB 0.878 30.549 29.762 -0.151 0.000 1.471 62 H HN 0.259 nan 8.280 nan 0.000 0.491 63 F N 1.933 122.025 119.950 0.237 0.000 2.507 63 F HA 0.223 4.750 4.527 -0.000 0.000 0.328 63 F C -0.304 175.613 175.800 0.196 0.000 1.136 63 F CA -0.907 57.202 58.000 0.183 0.000 0.930 63 F CB 1.699 40.806 39.000 0.179 0.000 1.166 63 F HN 0.566 nan 8.300 nan 0.000 0.436 64 E N 3.267 123.645 120.200 0.298 0.000 2.222 64 E HA 0.550 4.900 4.350 0.000 0.000 0.267 64 E C -1.579 175.076 176.600 0.092 0.000 0.884 64 E CA -1.131 55.354 56.400 0.142 0.000 0.764 64 E CB 2.869 32.586 29.700 0.028 0.000 1.169 64 E HN 0.605 nan 8.360 nan 0.000 0.413 65 L N 3.733 124.983 121.223 0.045 0.000 2.504 65 L HA 0.324 4.664 4.340 0.000 0.000 0.249 65 L C -0.507 176.275 176.870 -0.147 0.000 1.120 65 L CA -0.467 54.310 54.840 -0.106 0.000 0.997 65 L CB 0.128 42.133 42.059 -0.090 0.000 1.349 65 L HN 0.528 nan 8.230 nan 0.000 0.439 66 R N 0.913 121.334 120.500 -0.131 0.000 2.389 66 R HA 0.380 4.720 4.340 0.000 0.000 0.295 66 R C -0.640 175.604 176.300 -0.094 0.000 1.075 66 R CA -0.382 55.631 56.100 -0.145 0.000 1.005 66 R CB 0.046 30.213 30.300 -0.221 0.000 0.987 66 R HN 0.351 nan 8.270 nan 0.000 0.452 67 T N 4.105 118.648 114.554 -0.018 0.000 2.832 67 T HA 0.157 4.507 4.350 0.000 0.000 0.313 67 T C -0.234 174.463 174.700 -0.006 0.000 1.035 67 T CA -0.587 61.587 62.100 0.123 0.000 0.950 67 T CB -0.016 68.954 68.868 0.170 0.000 0.984 67 T HN 0.419 nan 8.240 nan 0.000 0.486 68 H N 3.056 122.212 119.070 0.144 0.000 2.671 68 H HA 0.370 4.926 4.556 -0.000 0.000 0.372 68 H C 0.331 175.695 175.328 0.061 0.000 1.227 68 H CA -0.106 55.996 56.048 0.091 0.000 1.426 68 H CB 0.784 30.611 29.762 0.108 0.000 1.480 68 H HN 0.457 nan 8.280 nan 0.000 0.611 69 N N 0.818 119.631 118.700 0.189 0.000 2.455 69 N HA 0.387 5.127 4.740 0.000 0.000 0.278 69 N C -0.403 175.153 175.510 0.076 0.000 1.291 69 N CA -0.695 52.415 53.050 0.100 0.000 0.780 69 N CB 2.628 41.155 38.487 0.068 0.000 1.520 69 N HN 0.389 nan 8.380 nan 0.000 0.486 70 R N 0.505 121.033 120.500 0.047 0.000 2.764 70 R HA 0.451 4.791 4.340 0.000 0.000 0.270 70 R C 0.018 176.331 176.300 0.021 0.000 1.014 70 R CA -0.642 55.477 56.100 0.031 0.000 0.904 70 R CB 1.313 31.627 30.300 0.025 0.000 1.236 70 R HN 0.399 nan 8.270 nan 0.000 0.466 71 L N 0.242 121.474 121.223 0.015 0.000 3.087 71 L HA 0.290 4.630 4.340 0.000 0.000 0.169 71 L C 0.959 177.834 176.870 0.007 0.000 1.276 71 L CA 0.871 55.717 54.840 0.011 0.000 0.865 71 L CB -0.361 41.704 42.059 0.011 0.000 1.368 71 L HN 0.513 nan 8.230 nan 0.000 0.548 72 V N -0.539 119.379 119.914 0.006 0.000 0.672 72 V HA -0.304 3.816 4.120 0.000 0.000 0.092 72 V C -0.554 175.542 176.094 0.003 0.000 1.058 72 V CA 1.067 63.369 62.300 0.004 0.000 3.157 72 V CB -1.301 30.523 31.823 0.002 0.000 0.343 72 V HN 0.676 nan 8.190 nan 0.000 0.317 73 D N 0.631 121.032 120.400 0.002 0.000 5.070 73 D HA -0.117 4.523 4.640 0.000 0.000 0.239 73 D C -0.728 175.573 176.300 0.001 0.000 1.194 73 D CA 1.367 55.368 54.000 0.002 0.000 1.284 73 D CB -0.482 40.320 40.800 0.003 0.000 0.729 73 D HN 0.733 nan 8.370 nan 0.000 0.365 74 I N 3.113 123.683 120.570 0.001 0.000 2.385 74 I HA 0.351 4.521 4.170 0.000 0.000 0.294 74 I C 1.037 177.154 176.117 0.000 0.000 0.988 74 I CA -0.906 60.394 61.300 0.000 0.000 1.265 74 I CB 1.060 39.060 38.000 -0.000 0.000 1.388 74 I HN 0.220 nan 8.210 nan 0.000 0.480 75 I N 6.220 126.790 120.570 0.000 0.000 2.472 75 I HA 0.168 4.338 4.170 0.000 0.000 0.290 75 I C -0.227 175.891 176.117 0.000 0.000 1.016 75 I CA -0.299 61.001 61.300 0.000 0.000 1.348 75 I CB 0.514 38.514 38.000 0.001 0.000 1.417 75 I HN 0.703 nan 8.210 nan 0.000 0.521 76 N N 5.075 123.775 118.700 0.000 0.000 2.556 76 N HA -0.088 4.652 4.740 0.000 0.000 0.276 76 N C -2.361 173.148 175.510 -0.000 0.000 1.259 76 N CA -0.133 52.917 53.050 -0.000 0.000 0.654 76 N CB -0.726 37.761 38.487 -0.000 0.000 0.889 76 N HN 0.426 nan 8.380 nan 0.000 0.547 77 P HA -0.025 nan 4.420 nan 0.000 0.252 77 P C 0.218 177.517 177.300 -0.001 0.000 1.635 77 P CA 0.261 63.361 63.100 -0.001 0.000 1.206 77 P CB -0.094 31.606 31.700 -0.001 0.000 1.911 78 N N 2.458 121.158 118.700 -0.001 0.000 2.255 78 N HA 0.090 4.830 4.740 0.000 0.000 0.253 78 N C 1.520 177.029 175.510 -0.001 0.000 1.313 78 N CA -0.215 52.835 53.050 -0.001 0.000 0.912 78 N CB 0.786 39.272 38.487 -0.001 0.000 1.145 78 N HN 0.233 nan 8.380 nan 0.000 0.511 79 R N 0.660 121.159 120.500 -0.001 0.000 2.102 79 R HA 0.108 4.448 4.340 0.000 0.000 0.208 79 R C 1.761 178.060 176.300 -0.001 0.000 1.131 79 R CA 0.612 56.711 56.100 -0.001 0.000 1.054 79 R CB -0.732 29.567 30.300 -0.001 0.000 0.954 79 R HN 0.342 nan 8.270 nan 0.000 0.465 80 K N 0.693 121.092 120.400 -0.001 0.000 2.209 80 K HA -0.018 4.302 4.320 0.000 0.000 0.204 80 K C 1.819 178.418 176.600 -0.002 0.000 1.048 80 K CA 1.451 57.737 56.287 -0.001 0.000 0.940 80 K CB -0.430 32.069 32.500 -0.001 0.000 0.729 80 K HN 0.127 nan 8.250 nan 0.000 0.451 81 T N 0.719 115.272 114.554 -0.001 0.000 2.701 81 T HA -0.048 4.302 4.350 0.000 0.000 0.263 81 T C 1.710 176.409 174.700 -0.002 0.000 1.040 81 T CA 1.292 63.391 62.100 -0.002 0.000 1.147 81 T CB -0.218 68.650 68.868 -0.001 0.000 0.865 81 T HN 0.137 nan 8.240 nan 0.000 0.426 82 I N 1.030 121.599 120.570 -0.002 0.000 2.657 82 I HA -0.165 4.005 4.170 0.000 0.000 0.261 82 I C 2.413 178.529 176.117 -0.002 0.000 1.212 82 I CA 0.929 62.228 61.300 -0.002 0.000 1.453 82 I CB -0.425 37.574 38.000 -0.002 0.000 1.092 82 I HN 0.189 nan 8.210 nan 0.000 0.452 83 E N 1.120 121.319 120.200 -0.002 0.000 2.001 83 E HA -0.217 4.133 4.350 0.000 0.000 0.193 83 E C 2.142 178.740 176.600 -0.003 0.000 0.994 83 E CA 1.261 57.660 56.400 -0.002 0.000 0.815 83 E CB -0.325 29.373 29.700 -0.002 0.000 0.770 83 E HN 0.430 nan 8.360 nan 0.000 0.453 84 Q N -0.137 119.661 119.800 -0.003 0.000 2.325 84 Q HA -0.167 4.173 4.340 0.000 0.000 0.211 84 Q C 1.494 177.492 176.000 -0.003 0.000 0.988 84 Q CA 0.869 56.670 55.803 -0.003 0.000 0.887 84 Q CB -0.150 28.587 28.738 -0.003 0.000 0.915 84 Q HN 0.243 nan 8.270 nan 0.000 0.440 85 L N -1.757 119.464 121.223 -0.003 0.000 2.541 85 L HA 0.148 4.488 4.340 0.000 0.000 0.189 85 L C 1.314 178.182 176.870 -0.004 0.000 1.374 85 L CA -0.413 54.424 54.840 -0.004 0.000 2.938 85 L CB -0.354 41.703 42.059 -0.004 0.000 2.789 85 L HN 0.117 nan 8.230 nan 0.000 1.068 86 M N -0.885 118.713 119.600 -0.004 0.000 3.670 86 M HA -0.294 4.186 4.480 0.000 0.000 0.125 86 M C 0.165 176.463 176.300 -0.005 0.000 0.697 86 M CA 2.507 57.805 55.300 -0.004 0.000 0.645 86 M CB -1.519 31.079 32.600 -0.003 0.000 1.656 86 M HN 0.530 nan 8.290 nan 0.000 0.248 87 T N 0.151 114.703 114.554 -0.005 0.000 3.588 87 T HA 0.589 4.939 4.350 0.000 0.000 0.253 87 T C -0.155 174.542 174.700 -0.005 0.000 0.887 87 T CA -0.060 62.037 62.100 -0.005 0.000 1.582 87 T CB 0.014 68.879 68.868 -0.005 0.000 0.810 87 T HN 0.416 nan 8.240 nan 0.000 0.598 88 L N 0.942 122.162 121.223 -0.005 0.000 3.519 88 L HA 0.255 4.595 4.340 0.000 0.000 0.323 88 L C 1.011 177.877 176.870 -0.006 0.000 1.289 88 L CA -0.640 54.197 54.840 -0.005 0.000 1.039 88 L CB 0.341 42.398 42.059 -0.005 0.000 1.438 88 L HN 0.501 nan 8.230 nan 0.000 0.619 89 D N 0.789 121.184 120.400 -0.007 0.000 2.273 89 D HA 0.033 4.673 4.640 0.000 0.000 0.247 89 D C 0.796 177.091 176.300 -0.008 0.000 1.313 89 D CA 0.150 54.146 54.000 -0.008 0.000 0.974 89 D CB 1.474 42.268 40.800 -0.010 0.000 1.157 89 D HN 0.064 nan 8.370 nan 0.000 0.533 90 L N -2.661 118.556 121.223 -0.010 0.000 3.857 90 L HA 0.129 4.469 4.340 0.000 0.000 0.369 90 L C -1.929 174.934 176.870 -0.011 0.000 1.105 90 L CA -0.666 54.168 54.840 -0.009 0.000 1.360 90 L CB 0.271 42.325 42.059 -0.009 0.000 1.813 90 L HN 0.321 nan 8.230 nan 0.000 0.630 91 P HA 0.151 nan 4.420 nan 0.000 0.272 91 P C -0.065 177.226 177.300 -0.014 0.000 1.223 91 P CA 0.255 63.347 63.100 -0.014 0.000 0.784 91 P CB 1.983 33.674 31.700 -0.016 0.000 0.923 92 T N 0.404 114.951 114.554 -0.012 0.000 3.053 92 T HA 0.136 4.486 4.350 0.000 0.000 0.236 92 T C 1.243 175.932 174.700 -0.019 0.000 0.996 92 T CA 0.941 63.034 62.100 -0.012 0.000 1.185 92 T CB -0.607 68.259 68.868 -0.004 0.000 0.892 92 T HN 0.609 nan 8.240 nan 0.000 0.432 93 G N 2.329 111.119 108.800 -0.017 0.000 3.209 93 G HA2 0.505 4.465 3.960 0.000 0.000 0.274 93 G HA3 0.505 4.465 3.960 0.000 0.000 0.274 93 G C -0.646 174.208 174.900 -0.076 0.000 0.850 93 G CA -0.088 44.990 45.100 -0.036 0.000 1.907 93 G HN 0.297 nan 8.290 nan 0.000 0.591 94 V N 0.091 119.956 119.914 -0.081 0.000 3.206 94 V HA 0.598 4.718 4.120 0.000 0.000 0.305 94 V C -0.680 175.360 176.094 -0.090 0.000 1.257 94 V CA -1.036 61.208 62.300 -0.094 0.000 1.057 94 V CB 2.491 34.281 31.823 -0.054 0.000 1.075 94 V HN 0.533 nan 8.190 nan 0.000 0.443 95 E N 0.644 120.791 120.200 -0.089 0.000 2.393 95 E HA 0.783 5.133 4.350 0.000 0.000 0.273 95 E C -1.962 174.610 176.600 -0.047 0.000 0.918 95 E CA -0.648 55.710 56.400 -0.069 0.000 0.773 95 E CB 2.668 32.317 29.700 -0.084 0.000 1.275 95 E HN 0.607 nan 8.360 nan 0.000 0.451 96 I N 1.848 122.398 120.570 -0.033 0.000 2.802 96 I HA 0.327 4.497 4.170 0.000 0.000 0.298 96 I C -0.930 175.177 176.117 -0.016 0.000 1.176 96 I CA -0.873 60.413 61.300 -0.022 0.000 1.025 96 I CB 2.127 40.117 38.000 -0.018 0.000 1.243 96 I HN 0.347 nan 8.210 nan 0.000 0.424 97 E N 6.078 126.271 120.200 -0.011 0.000 2.238 97 E HA 0.690 5.040 4.350 0.000 0.000 0.267 97 E C -1.046 175.551 176.600 -0.005 0.000 0.887 97 E CA -0.609 55.786 56.400 -0.008 0.000 0.769 97 E CB 3.201 32.898 29.700 -0.006 0.000 1.187 97 E HN 0.429 nan 8.360 nan 0.000 0.416 98 I N 1.036 121.603 120.570 -0.004 0.000 2.769 98 I HA 0.347 4.517 4.170 0.000 0.000 0.298 98 I C -0.006 176.110 176.117 -0.002 0.000 1.128 98 I CA -0.659 60.639 61.300 -0.003 0.000 1.031 98 I CB 2.006 40.004 38.000 -0.004 0.000 1.235 98 I HN 0.300 nan 8.210 nan 0.000 0.423 99 K N 4.180 124.580 120.400 -0.001 0.000 3.506 99 K HA 0.252 4.572 4.320 0.000 0.000 0.166 99 K C 0.153 176.753 176.600 -0.000 0.000 1.003 99 K CA -0.114 56.173 56.287 -0.000 0.000 0.832 99 K CB 1.189 33.690 32.500 0.000 0.000 0.733 99 K HN 0.942 nan 8.250 nan 0.000 0.471 100 T N 0.000 114.554 114.554 -0.001 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 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658