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 1wr6_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.544 32.600 -0.094 0.000 0.000 2 Q N 2.661 122.359 119.800 -0.170 0.000 2.312 2 Q HA 0.863 5.203 4.340 -0.000 0.000 0.263 2 Q C -1.074 174.656 176.000 -0.449 0.000 0.995 2 Q CA -0.923 54.732 55.803 -0.247 0.000 0.853 2 Q CB 2.488 31.106 28.738 -0.201 0.000 1.300 2 Q HN 0.812 nan 8.270 nan 0.000 0.448 3 I N -1.660 118.637 120.570 -0.454 0.000 3.067 3 I HA 0.676 4.846 4.170 -0.000 0.000 0.312 3 I C -1.188 174.584 176.117 -0.576 0.000 1.073 3 I CA -1.564 59.406 61.300 -0.550 0.000 1.016 3 I CB 1.713 39.540 38.000 -0.289 0.000 1.227 3 I HN 0.553 nan 8.210 nan 0.000 0.456 4 F N 1.891 121.810 119.950 -0.052 0.000 2.495 4 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 4 F C -0.334 175.423 175.800 -0.072 0.000 1.103 4 F CA -1.184 56.786 58.000 -0.051 0.000 0.949 4 F CB 2.193 41.167 39.000 -0.043 0.000 1.142 4 F HN 0.073 nan 8.300 nan 0.000 0.457 5 V N 3.328 123.318 119.914 0.127 0.000 2.357 5 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 5 V C -0.287 175.818 176.094 0.019 0.000 1.018 5 V CA -0.923 61.395 62.300 0.031 0.000 0.841 5 V CB 1.406 33.240 31.823 0.019 0.000 0.991 5 V HN 0.670 nan 8.190 nan 0.000 0.437 6 K N 3.241 123.616 120.400 -0.041 0.000 2.164 6 K HA 0.701 5.021 4.320 -0.000 0.000 0.258 6 K C 0.151 176.784 176.600 0.055 0.000 0.951 6 K CA -0.395 55.883 56.287 -0.015 0.000 0.844 6 K CB 1.714 34.178 32.500 -0.059 0.000 1.099 6 K HN 0.831 nan 8.250 nan 0.000 0.435 7 T N 0.199 114.791 114.554 0.063 0.000 2.936 7 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 7 T C 1.351 176.102 174.700 0.085 0.000 1.003 7 T CA -0.901 61.243 62.100 0.074 0.000 1.005 7 T CB 0.736 69.629 68.868 0.042 0.000 1.097 7 T HN 0.558 nan 8.240 nan 0.000 0.532 8 L N 0.635 121.898 121.223 0.066 0.000 2.291 8 L HA 0.063 4.403 4.340 -0.000 0.000 0.214 8 L C 2.063 178.952 176.870 0.031 0.000 1.120 8 L CA 1.036 55.904 54.840 0.047 0.000 0.799 8 L CB -0.546 41.528 42.059 0.026 0.000 0.925 8 L HN 0.941 nan 8.230 nan 0.000 0.446 9 T N -3.235 111.335 114.554 0.027 0.000 3.218 9 T HA 0.418 4.768 4.350 -0.000 0.000 0.241 9 T C 1.311 176.019 174.700 0.014 0.000 0.929 9 T CA 0.118 62.228 62.100 0.017 0.000 0.979 9 T CB 0.406 69.281 68.868 0.012 0.000 1.129 9 T HN 0.418 nan 8.240 nan 0.000 0.559 10 G N 1.566 110.377 108.800 0.019 0.000 2.322 10 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.264 10 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.264 10 G C 0.267 175.168 174.900 0.002 0.000 0.992 10 G CA 0.584 45.690 45.100 0.010 0.000 0.624 10 G HN 0.915 nan 8.290 nan 0.000 0.543 11 K N 1.707 122.112 120.400 0.008 0.000 2.448 11 K HA 0.487 4.807 4.320 -0.000 0.000 0.278 11 K C -0.185 176.416 176.600 0.001 0.000 1.009 11 K CA 0.818 57.107 56.287 0.003 0.000 0.995 11 K CB 0.333 32.839 32.500 0.010 0.000 0.917 11 K HN 0.118 nan 8.250 nan 0.000 0.481 12 T N 6.186 120.733 114.554 -0.011 0.000 2.890 12 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 12 T C -0.495 174.213 174.700 0.012 0.000 0.993 12 T CA -0.725 61.367 62.100 -0.014 0.000 0.979 12 T CB 0.035 68.856 68.868 -0.077 0.000 0.967 12 T HN 0.598 nan 8.240 nan 0.000 0.441 13 I N 0.195 120.794 120.570 0.049 0.000 2.493 13 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 13 I C -0.340 175.861 176.117 0.140 0.000 0.998 13 I CA -0.732 60.609 61.300 0.069 0.000 1.137 13 I CB 1.933 39.960 38.000 0.045 0.000 1.310 13 I HN 0.308 nan 8.210 nan 0.000 0.445 14 T N 6.392 121.040 114.554 0.157 0.000 2.875 14 T HA 0.667 5.017 4.350 -0.000 0.000 0.284 14 T C -0.475 174.265 174.700 0.067 0.000 0.995 14 T CA -0.345 61.878 62.100 0.206 0.000 1.060 14 T CB 1.521 70.541 68.868 0.255 0.000 0.967 14 T HN 0.334 nan 8.240 nan 0.000 0.476 15 L N 2.426 123.647 121.223 -0.003 0.000 2.388 15 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 15 L C -0.504 176.325 176.870 -0.069 0.000 0.998 15 L CA -0.641 54.179 54.840 -0.033 0.000 0.817 15 L CB 2.226 44.261 42.059 -0.040 0.000 1.338 15 L HN 0.514 nan 8.230 nan 0.000 0.414 16 E N 3.046 123.216 120.200 -0.050 0.000 2.046 16 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 16 E C -0.594 175.972 176.600 -0.057 0.000 0.989 16 E CA -0.121 56.246 56.400 -0.056 0.000 0.798 16 E CB 1.687 31.366 29.700 -0.035 0.000 1.086 16 E HN 0.413 nan 8.360 nan 0.000 0.399 17 V N -0.109 119.760 119.914 -0.074 0.000 3.156 17 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 17 V C -0.365 175.691 176.094 -0.064 0.000 1.208 17 V CA -0.991 61.269 62.300 -0.067 0.000 1.063 17 V CB 2.364 34.139 31.823 -0.080 0.000 1.098 17 V HN 0.440 nan 8.190 nan 0.000 0.452 18 E N 0.325 120.493 120.200 -0.055 0.000 2.314 18 E HA 0.413 4.763 4.350 -0.000 0.000 0.272 18 E C -2.472 174.099 176.600 -0.049 0.000 0.884 18 E CA -1.808 54.563 56.400 -0.049 0.000 0.753 18 E CB 2.595 32.273 29.700 -0.036 0.000 1.213 18 E HN 0.435 nan 8.360 nan 0.000 0.432 19 P HA -0.247 nan 4.420 nan 0.000 0.217 19 P C 1.269 178.548 177.300 -0.035 0.000 1.148 19 P CA 1.528 64.600 63.100 -0.047 0.000 0.834 19 P CB 0.154 31.828 31.700 -0.043 0.000 0.783 20 S N -2.705 112.978 115.700 -0.030 0.000 2.561 20 S HA -0.020 4.449 4.470 -0.000 0.000 0.225 20 S C 0.732 175.321 174.600 -0.018 0.000 0.977 20 S CA 0.063 58.249 58.200 -0.023 0.000 0.926 20 S CB -0.886 62.302 63.200 -0.021 0.000 0.769 20 S HN 0.019 nan 8.310 nan 0.000 0.533 21 D N 3.428 123.815 120.400 -0.021 0.000 2.414 21 D HA 0.213 4.853 4.640 -0.000 0.000 0.242 21 D C 0.660 176.959 176.300 -0.002 0.000 1.129 21 D CA 0.570 54.561 54.000 -0.015 0.000 0.885 21 D CB 1.393 42.179 40.800 -0.024 0.000 1.198 21 D HN 0.518 nan 8.370 nan 0.000 0.437 22 T N -0.806 113.751 114.554 0.005 0.000 2.874 22 T HA 0.224 4.574 4.350 -0.000 0.000 0.281 22 T C 1.830 176.546 174.700 0.027 0.000 0.994 22 T CA -0.895 61.218 62.100 0.022 0.000 1.015 22 T CB 0.850 69.729 68.868 0.019 0.000 1.028 22 T HN 0.121 nan 8.240 nan 0.000 0.523 23 I N 1.521 122.123 120.570 0.052 0.000 2.226 23 I HA -0.149 4.020 4.170 -0.000 0.000 0.245 23 I C 2.678 178.806 176.117 0.019 0.000 1.100 23 I CA 1.830 63.154 61.300 0.040 0.000 1.374 23 I CB -1.469 36.571 38.000 0.066 0.000 1.057 23 I HN 0.933 nan 8.210 nan 0.000 0.413 24 E N 0.902 121.115 120.200 0.023 0.000 2.204 24 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 24 E C 1.794 178.398 176.600 0.007 0.000 0.990 24 E CA 1.558 57.966 56.400 0.014 0.000 0.821 24 E CB -0.549 29.161 29.700 0.016 0.000 0.750 24 E HN 0.407 nan 8.360 nan 0.000 0.477 25 N N 0.714 119.417 118.700 0.005 0.000 2.331 25 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 25 N C 1.640 177.146 175.510 -0.006 0.000 1.019 25 N CA 0.819 53.868 53.050 -0.001 0.000 0.881 25 N CB 0.194 38.679 38.487 -0.003 0.000 0.972 25 N HN 0.072 nan 8.380 nan 0.000 0.435 26 V N 0.600 120.510 119.914 -0.007 0.000 2.453 26 V HA -0.101 4.018 4.120 -0.000 0.000 0.247 26 V C 2.001 178.088 176.094 -0.011 0.000 1.048 26 V CA 1.340 63.630 62.300 -0.016 0.000 1.049 26 V CB -0.315 31.493 31.823 -0.025 0.000 0.672 26 V HN 0.319 nan 8.190 nan 0.000 0.457 27 K N 0.561 120.958 120.400 -0.005 0.000 2.155 27 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 27 K C 2.301 178.901 176.600 -0.000 0.000 1.052 27 K CA 1.271 57.557 56.287 -0.001 0.000 0.948 27 K CB -0.346 32.156 32.500 0.003 0.000 0.728 27 K HN 0.447 nan 8.250 nan 0.000 0.448 28 A N 2.122 124.942 122.820 -0.001 0.000 1.933 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 28 A C 1.878 179.460 177.584 -0.002 0.000 1.175 28 A CA 1.458 53.494 52.037 -0.000 0.000 0.628 28 A CB -0.247 18.753 19.000 -0.001 0.000 0.814 28 A HN 0.181 nan 8.150 nan 0.000 0.444 29 K N -0.558 119.839 120.400 -0.005 0.000 2.097 29 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 29 K C 1.714 178.312 176.600 -0.003 0.000 1.050 29 K CA 1.309 57.593 56.287 -0.006 0.000 0.938 29 K CB -0.294 32.199 32.500 -0.012 0.000 0.718 29 K HN 0.526 nan 8.250 nan 0.000 0.442 30 I N 1.178 121.747 120.570 -0.002 0.000 2.394 30 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 30 I C 2.754 178.873 176.117 0.004 0.000 1.136 30 I CA 1.075 62.377 61.300 0.002 0.000 1.425 30 I CB -0.138 37.864 38.000 0.003 0.000 1.079 30 I HN 0.286 nan 8.210 nan 0.000 0.425 31 Q N 0.916 120.717 119.800 0.003 0.000 2.083 31 Q HA -0.214 4.126 4.340 -0.000 0.000 0.198 31 Q C 1.558 177.560 176.000 0.003 0.000 0.969 31 Q CA 1.591 57.396 55.803 0.003 0.000 0.838 31 Q CB 0.133 28.873 28.738 0.003 0.000 0.900 31 Q HN 0.409 nan 8.270 nan 0.000 0.436 32 D N 0.310 120.711 120.400 0.002 0.000 2.219 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 32 D C 1.504 177.806 176.300 0.003 0.000 0.970 32 D CA 1.009 55.010 54.000 0.002 0.000 0.851 32 D CB 0.082 40.883 40.800 0.000 0.000 0.943 32 D HN 0.254 nan 8.370 nan 0.000 0.488 33 K N -0.021 120.382 120.400 0.004 0.000 2.067 33 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 33 K C 1.564 178.168 176.600 0.007 0.000 1.048 33 K CA 0.731 57.022 56.287 0.006 0.000 0.954 33 K CB 0.334 32.839 32.500 0.008 0.000 0.737 33 K HN -0.151 nan 8.250 nan 0.000 0.444 34 E N -1.685 118.520 120.200 0.007 0.000 2.473 34 E HA 0.121 4.471 4.350 -0.000 0.000 0.204 34 E C 0.454 177.058 176.600 0.007 0.000 0.994 34 E CA 0.553 56.957 56.400 0.008 0.000 0.945 34 E CB 1.337 31.042 29.700 0.010 0.000 0.990 34 E HN 0.435 nan 8.360 nan 0.000 0.493 35 G N 0.964 109.767 108.800 0.006 0.000 2.176 35 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 35 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 35 G C 0.233 175.136 174.900 0.005 0.000 0.979 35 G CA 0.291 45.394 45.100 0.005 0.000 0.641 35 G HN 0.280 nan 8.290 nan 0.000 0.530 36 I N 2.907 123.480 120.570 0.006 0.000 2.379 36 I HA 0.523 4.693 4.170 -0.000 0.000 0.290 36 I C -1.818 174.302 176.117 0.006 0.000 1.063 36 I CA -2.914 58.390 61.300 0.007 0.000 1.351 36 I CB 0.670 38.675 38.000 0.008 0.000 1.410 36 I HN -0.092 nan 8.210 nan 0.000 0.505 37 P HA 0.052 nan 4.420 nan 0.000 0.265 37 P C -2.223 175.081 177.300 0.006 0.000 1.187 37 P CA -0.664 62.439 63.100 0.005 0.000 0.766 37 P CB 0.052 31.755 31.700 0.005 0.000 0.820 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 0.879 178.184 177.300 0.007 0.000 1.153 38 P CA 1.542 64.646 63.100 0.006 0.000 0.858 38 P CB -0.330 31.373 31.700 0.006 0.000 0.789 39 D N -0.554 119.851 120.400 0.007 0.000 2.354 39 D HA -0.204 4.436 4.640 -0.000 0.000 0.216 39 D C 1.165 177.470 176.300 0.008 0.000 0.970 39 D CA 0.957 54.961 54.000 0.008 0.000 0.905 39 D CB -0.581 40.224 40.800 0.007 0.000 0.903 39 D HN 0.387 nan 8.370 nan 0.000 0.508 40 Q N -0.284 119.521 119.800 0.008 0.000 2.194 40 Q HA 0.143 4.483 4.340 -0.000 0.000 0.214 40 Q C 0.030 176.035 176.000 0.009 0.000 0.838 40 Q CA -0.115 55.692 55.803 0.008 0.000 0.972 40 Q CB 0.805 29.547 28.738 0.007 0.000 1.131 40 Q HN 0.323 nan 8.270 nan 0.000 0.498 41 Q N 0.611 120.416 119.800 0.009 0.000 2.245 41 Q HA 0.539 4.879 4.340 -0.000 0.000 0.256 41 Q C -0.721 175.286 176.000 0.011 0.000 0.942 41 Q CA -0.333 55.476 55.803 0.011 0.000 0.896 41 Q CB 1.633 30.376 28.738 0.009 0.000 1.272 41 Q HN -0.035 nan 8.270 nan 0.000 0.442 42 R N 1.717 122.225 120.500 0.014 0.000 2.502 42 R HA 0.492 4.832 4.340 -0.000 0.000 0.300 42 R C -1.213 175.098 176.300 0.019 0.000 0.984 42 R CA -0.311 55.796 56.100 0.012 0.000 0.882 42 R CB 1.366 31.674 30.300 0.013 0.000 1.180 42 R HN 0.447 nan 8.270 nan 0.000 0.444 43 L N 4.691 125.918 121.223 0.007 0.000 2.322 43 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 43 L C -0.799 176.078 176.870 0.011 0.000 1.014 43 L CA -0.955 53.892 54.840 0.011 0.000 0.815 43 L CB 1.506 43.553 42.059 -0.021 0.000 1.247 43 L HN 0.450 nan 8.230 nan 0.000 0.421 44 I N 3.310 123.926 120.570 0.077 0.000 2.498 44 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 44 I C -0.912 175.330 176.117 0.207 0.000 1.032 44 I CA -0.238 61.117 61.300 0.092 0.000 1.073 44 I CB 1.942 39.994 38.000 0.087 0.000 1.251 44 I HN 0.254 nan 8.210 nan 0.000 0.426 45 F N 5.739 125.668 119.950 -0.035 0.000 2.574 45 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 45 F C 0.515 176.324 175.800 0.014 0.000 1.130 45 F CA -0.646 57.353 58.000 -0.002 0.000 0.936 45 F CB 1.870 40.826 39.000 -0.073 0.000 1.219 45 F HN 0.723 nan 8.300 nan 0.000 0.445 46 A N 3.725 126.051 122.820 -0.825 0.000 2.783 46 A HA 0.158 4.478 4.320 -0.000 0.000 0.292 46 A C 1.676 179.108 177.584 -0.252 0.000 1.495 46 A CA 1.627 53.291 52.037 -0.622 0.000 0.787 46 A CB -2.170 16.358 19.000 -0.786 0.000 1.017 46 A HN 2.767 nan 8.150 nan 0.000 0.516 47 G N -2.281 106.426 108.800 -0.156 0.000 2.199 47 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.254 47 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.254 47 G C 0.045 174.914 174.900 -0.051 0.000 0.982 47 G CA 1.068 46.114 45.100 -0.090 0.000 0.632 47 G HN 1.331 nan 8.290 nan 0.000 0.529 48 K N 0.049 120.426 120.400 -0.038 0.000 2.426 48 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 48 K C -0.183 176.395 176.600 -0.036 0.000 0.941 48 K CA -0.829 55.450 56.287 -0.014 0.000 0.808 48 K CB 1.811 34.327 32.500 0.026 0.000 1.265 48 K HN 0.185 nan 8.250 nan 0.000 0.432 49 Q N 1.905 121.689 119.800 -0.028 0.000 2.332 49 Q HA 0.189 4.529 4.340 -0.000 0.000 0.263 49 Q C -0.529 175.404 176.000 -0.112 0.000 0.979 49 Q CA -0.097 55.679 55.803 -0.046 0.000 0.885 49 Q CB 0.590 29.321 28.738 -0.011 0.000 1.218 49 Q HN 0.318 nan 8.270 nan 0.000 0.405 50 L N 2.603 123.710 121.223 -0.195 0.000 2.305 50 L HA 0.268 4.608 4.340 -0.000 0.000 0.281 50 L C 0.147 177.003 176.870 -0.024 0.000 1.085 50 L CA -0.285 54.356 54.840 -0.332 0.000 0.813 50 L CB 0.546 42.342 42.059 -0.439 0.000 1.157 50 L HN 0.505 nan 8.230 nan 0.000 0.436 51 E N 1.420 121.719 120.200 0.165 0.000 2.313 51 E HA 0.021 4.371 4.350 -0.000 0.000 0.276 51 E C 0.040 176.720 176.600 0.133 0.000 1.031 51 E CA -0.557 55.933 56.400 0.150 0.000 0.857 51 E CB 1.218 31.023 29.700 0.175 0.000 1.040 51 E HN 0.477 nan 8.360 nan 0.000 0.408 52 D N 2.469 122.915 120.400 0.077 0.000 2.149 52 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 52 D C 1.453 177.788 176.300 0.059 0.000 1.001 52 D CA 1.304 55.339 54.000 0.058 0.000 0.849 52 D CB -0.151 40.672 40.800 0.037 0.000 0.939 52 D HN 0.642 nan 8.370 nan 0.000 0.449 53 G N -0.097 108.737 108.800 0.057 0.000 3.440 53 G HA2 0.103 4.063 3.960 -0.000 0.000 0.263 53 G HA3 0.103 4.063 3.960 -0.000 0.000 0.263 53 G C 0.345 175.268 174.900 0.038 0.000 1.236 53 G CA -0.299 44.825 45.100 0.040 0.000 0.927 53 G HN 0.071 nan 8.290 nan 0.000 0.530 54 R N -0.404 120.139 120.500 0.073 0.000 2.854 54 R HA 0.567 4.907 4.340 -0.000 0.000 0.271 54 R C -0.230 176.114 176.300 0.073 0.000 0.994 54 R CA -0.611 55.513 56.100 0.039 0.000 0.945 54 R CB 1.413 31.718 30.300 0.008 0.000 1.194 54 R HN 0.189 nan 8.270 nan 0.000 0.476 55 T N -1.757 112.801 114.554 0.006 0.000 2.927 55 T HA 0.306 4.656 4.350 -0.000 0.000 0.281 55 T C 1.532 176.280 174.700 0.079 0.000 0.998 55 T CA -0.902 61.216 62.100 0.030 0.000 1.019 55 T CB 0.781 69.641 68.868 -0.013 0.000 1.061 55 T HN 0.451 nan 8.240 nan 0.000 0.518 56 L N 0.950 122.207 121.223 0.056 0.000 2.079 56 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 56 L C 3.113 179.988 176.870 0.008 0.000 1.081 56 L CA 1.424 56.284 54.840 0.034 0.000 0.752 56 L CB -0.878 41.144 42.059 -0.060 0.000 0.896 56 L HN 0.858 nan 8.230 nan 0.000 0.433 57 S N -0.172 115.516 115.700 -0.020 0.000 2.383 57 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 57 S C 1.603 176.176 174.600 -0.044 0.000 1.030 57 S CA 1.629 59.810 58.200 -0.032 0.000 1.002 57 S CB -0.223 62.956 63.200 -0.035 0.000 0.829 57 S HN 0.414 nan 8.310 nan 0.000 0.467 58 D N -0.086 120.256 120.400 -0.096 0.000 2.144 58 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 58 D C 0.910 177.063 176.300 -0.246 0.000 0.984 58 D CA 1.138 55.008 54.000 -0.217 0.000 0.834 58 D CB -0.303 40.270 40.800 -0.379 0.000 0.955 58 D HN 0.603 nan 8.370 nan 0.000 0.465 59 Y N 0.373 120.685 120.300 0.019 0.000 2.470 59 Y HA 0.116 4.666 4.550 -0.000 0.000 0.284 59 Y C 0.750 176.712 175.900 0.104 0.000 1.188 59 Y CA -0.244 57.906 58.100 0.084 0.000 1.269 59 Y CB -0.293 38.224 38.460 0.094 0.000 1.094 59 Y HN -0.071 nan 8.280 nan 0.000 0.518 60 N N 1.279 120.054 118.700 0.125 0.000 2.740 60 N HA -0.241 4.499 4.740 -0.000 0.000 0.248 60 N C -0.717 174.820 175.510 0.045 0.000 1.062 60 N CA 0.126 53.235 53.050 0.097 0.000 0.704 60 N CB -0.990 37.587 38.487 0.150 0.000 0.968 60 N HN 0.370 nan 8.380 nan 0.000 0.547 61 I N 2.000 122.500 120.570 -0.115 0.000 2.379 61 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 61 I C 1.110 177.121 176.117 -0.177 0.000 1.063 61 I CA -0.175 60.919 61.300 -0.344 0.000 1.351 61 I CB 1.007 38.694 38.000 -0.521 0.000 1.410 61 I HN 0.098 nan 8.210 nan 0.000 0.505 62 Q N 6.257 125.983 119.800 -0.123 0.000 2.162 62 Q HA 0.314 4.654 4.340 -0.000 0.000 0.197 62 Q C -0.246 175.688 176.000 -0.109 0.000 1.013 62 Q CA -0.854 54.906 55.803 -0.072 0.000 1.040 62 Q CB 0.658 29.390 28.738 -0.011 0.000 1.114 62 Q HN 0.526 nan 8.270 nan 0.000 0.547 63 K N 0.384 120.730 120.400 -0.089 0.000 2.218 63 K HA 0.166 4.486 4.320 -0.000 0.000 0.276 63 K C -0.253 176.269 176.600 -0.131 0.000 1.022 63 K CA -0.277 55.932 56.287 -0.129 0.000 0.946 63 K CB 0.904 33.346 32.500 -0.098 0.000 1.000 63 K HN 0.423 nan 8.250 nan 0.000 0.468 64 E N -0.671 119.374 120.200 -0.258 0.000 3.927 64 E HA -0.150 4.200 4.350 -0.000 0.000 0.330 64 E C -0.760 175.790 176.600 -0.084 0.000 0.751 64 E CA 0.832 57.087 56.400 -0.242 0.000 1.254 64 E CB -1.999 27.705 29.700 0.007 0.000 1.643 64 E HN 0.714 nan 8.360 nan 0.000 0.430 65 S N 0.446 116.074 115.700 -0.121 0.000 2.593 65 S HA 0.362 4.832 4.470 -0.000 0.000 0.269 65 S C 0.376 175.003 174.600 0.044 0.000 1.334 65 S CA 0.183 58.386 58.200 0.004 0.000 1.015 65 S CB 1.141 64.281 63.200 -0.099 0.000 0.912 65 S HN 0.159 nan 8.310 nan 0.000 0.541 66 T N 3.018 117.669 114.554 0.162 0.000 2.792 66 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 66 T C -0.432 174.309 174.700 0.069 0.000 0.990 66 T CA -0.457 61.711 62.100 0.114 0.000 0.960 66 T CB 0.390 69.310 68.868 0.087 0.000 0.939 66 T HN 0.314 nan 8.240 nan 0.000 0.439 67 L N 2.927 124.127 121.223 -0.038 0.000 2.334 67 L HA 0.561 4.900 4.340 -0.000 0.000 0.270 67 L C 0.074 176.811 176.870 -0.221 0.000 1.018 67 L CA -1.150 53.676 54.840 -0.024 0.000 0.811 67 L CB 1.266 43.312 42.059 -0.021 0.000 1.271 67 L HN 0.549 nan 8.230 nan 0.000 0.443 68 H N 2.108 121.230 119.070 0.087 0.000 2.466 68 H HA 0.380 4.936 4.556 0.000 0.000 0.338 68 H C -1.033 174.314 175.328 0.031 0.000 1.091 68 H CA -0.685 55.395 56.048 0.053 0.000 1.207 68 H CB 2.690 32.475 29.762 0.038 0.000 1.466 68 H HN 0.181 nan 8.280 nan 0.000 0.493 69 L N 4.095 125.390 121.223 0.120 0.000 2.305 69 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 69 L C -1.198 175.714 176.870 0.069 0.000 1.013 69 L CA -0.547 54.336 54.840 0.072 0.000 0.819 69 L CB 1.156 43.241 42.059 0.043 0.000 1.227 69 L HN 0.304 nan 8.230 nan 0.000 0.417 70 V N 6.234 126.178 119.914 0.050 0.000 2.443 70 V HA 0.379 4.499 4.120 -0.000 0.000 0.293 70 V C -0.234 175.874 176.094 0.023 0.000 1.021 70 V CA -0.720 61.601 62.300 0.035 0.000 0.848 70 V CB 1.601 33.440 31.823 0.026 0.000 0.998 70 V HN 0.560 nan 8.190 nan 0.000 0.424 71 L N 4.434 125.668 121.223 0.019 0.000 2.456 71 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 71 L C 0.751 177.627 176.870 0.011 0.000 1.189 71 L CA 0.525 55.374 54.840 0.014 0.000 0.846 71 L CB 0.143 42.210 42.059 0.013 0.000 1.111 71 L HN 0.660 nan 8.230 nan 0.000 0.475 72 R N 2.572 123.078 120.500 0.010 0.000 2.539 72 R HA 0.346 4.686 4.340 -0.000 0.000 0.275 72 R C -0.674 175.630 176.300 0.007 0.000 1.077 72 R CA -0.597 55.508 56.100 0.008 0.000 1.097 72 R CB 0.414 30.718 30.300 0.008 0.000 1.018 72 R HN 0.558 nan 8.270 nan 0.000 0.483 73 L N 4.725 125.951 121.223 0.005 0.000 2.453 73 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 73 L C 1.123 177.996 176.870 0.004 0.000 1.182 73 L CA -0.011 54.832 54.840 0.004 0.000 0.858 73 L CB 0.538 42.599 42.059 0.003 0.000 1.120 73 L HN 0.723 nan 8.230 nan 0.000 0.474 74 R N 0.000 120.502 120.500 0.004 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 74 R CA 0.000 56.102 56.100 0.004 0.000 0.000 74 R CB 0.000 30.302 30.300 0.004 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000