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 3ldz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.232 176.300 -0.113 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.086 0.000 0.000 2 Q N 2.248 121.954 119.800 -0.157 0.000 2.312 2 Q HA 0.875 5.215 4.340 0.000 0.000 0.263 2 Q C -1.100 174.624 176.000 -0.459 0.000 0.995 2 Q CA -0.920 54.737 55.803 -0.243 0.000 0.853 2 Q CB 2.476 31.105 28.738 -0.182 0.000 1.300 2 Q HN 0.805 nan 8.270 nan 0.000 0.448 3 I N -1.783 118.489 120.570 -0.497 0.000 2.892 3 I HA 0.702 4.872 4.170 0.000 0.000 0.306 3 I C -1.378 174.364 176.117 -0.624 0.000 1.078 3 I CA -1.443 59.494 61.300 -0.605 0.000 1.032 3 I CB 1.700 39.518 38.000 -0.303 0.000 1.229 3 I HN 0.472 nan 8.210 nan 0.000 0.435 4 F N 2.886 122.817 119.950 -0.032 0.000 2.482 4 F HA 0.648 5.175 4.527 0.000 0.000 0.331 4 F C -0.251 175.512 175.800 -0.062 0.000 1.115 4 F CA -1.149 56.828 58.000 -0.038 0.000 0.955 4 F CB 1.939 40.920 39.000 -0.033 0.000 1.136 4 F HN 0.099 nan 8.300 nan 0.000 0.452 5 V N 3.800 123.780 119.914 0.111 0.000 2.293 5 V HA 0.303 4.423 4.120 0.000 0.000 0.275 5 V C -0.032 176.072 176.094 0.017 0.000 1.021 5 V CA -1.105 61.209 62.300 0.024 0.000 0.815 5 V CB 0.928 32.760 31.823 0.014 0.000 1.025 5 V HN 0.622 nan 8.190 nan 0.000 0.448 6 K N 3.115 123.489 120.400 -0.043 0.000 2.205 6 K HA 0.535 4.855 4.320 0.000 0.000 0.279 6 K C 0.466 177.108 176.600 0.071 0.000 1.027 6 K CA -0.217 56.073 56.287 0.005 0.000 0.932 6 K CB 1.755 34.248 32.500 -0.012 0.000 1.032 6 K HN 0.823 nan 8.250 nan 0.000 0.466 7 T N -1.029 113.568 114.554 0.072 0.000 2.938 7 T HA 0.197 4.548 4.350 0.000 0.000 0.285 7 T C 0.988 175.731 174.700 0.071 0.000 1.028 7 T CA -0.917 61.225 62.100 0.070 0.000 1.005 7 T CB 0.770 69.663 68.868 0.043 0.000 1.157 7 T HN 0.344 nan 8.240 nan 0.000 0.550 8 L N 1.231 122.484 121.223 0.051 0.000 2.265 8 L HA 0.043 4.383 4.340 0.000 0.000 0.215 8 L C 2.553 179.439 176.870 0.026 0.000 1.117 8 L CA 2.415 57.276 54.840 0.035 0.000 0.782 8 L CB -1.091 40.981 42.059 0.023 0.000 0.914 8 L HN 1.048 nan 8.230 nan 0.000 0.441 9 T N -4.649 109.921 114.554 0.025 0.000 3.088 9 T HA 0.252 4.602 4.350 0.000 0.000 0.259 9 T C 1.550 176.260 174.700 0.018 0.000 1.122 9 T CA 0.469 62.580 62.100 0.018 0.000 1.095 9 T CB -0.147 68.730 68.868 0.015 0.000 0.930 9 T HN 0.518 nan 8.240 nan 0.000 0.508 10 G N 1.409 110.225 108.800 0.026 0.000 2.176 10 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 10 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 10 G C 0.011 174.920 174.900 0.015 0.000 0.979 10 G CA -0.152 44.962 45.100 0.023 0.000 0.641 10 G HN 0.565 nan 8.290 nan 0.000 0.530 11 K N 1.704 122.114 120.400 0.016 0.000 2.339 11 K HA 0.442 4.762 4.320 0.000 0.000 0.286 11 K C -0.024 176.585 176.600 0.016 0.000 1.050 11 K CA 0.099 56.393 56.287 0.011 0.000 0.956 11 K CB 1.000 33.507 32.500 0.013 0.000 0.990 11 K HN 0.160 nan 8.250 nan 0.000 0.475 12 T N 4.381 118.940 114.554 0.008 0.000 2.762 12 T HA 0.369 4.719 4.350 0.000 0.000 0.303 12 T C 0.685 175.413 174.700 0.047 0.000 0.977 12 T CA -0.549 61.562 62.100 0.018 0.000 0.961 12 T CB -0.031 68.819 68.868 -0.029 0.000 0.944 12 T HN 0.294 nan 8.240 nan 0.000 0.481 13 I N 3.477 124.083 120.570 0.061 0.000 2.396 13 I HA 0.178 4.348 4.170 0.000 0.000 0.289 13 I C 0.741 176.923 176.117 0.108 0.000 1.056 13 I CA -0.174 61.164 61.300 0.063 0.000 1.365 13 I CB 0.590 38.613 38.000 0.040 0.000 1.407 13 I HN 0.448 nan 8.210 nan 0.000 0.509 14 T N 7.690 122.314 114.554 0.116 0.000 2.767 14 T HA 0.629 4.979 4.350 0.000 0.000 0.284 14 T C -0.143 174.584 174.700 0.046 0.000 0.973 14 T CA -0.495 61.693 62.100 0.147 0.000 0.996 14 T CB 0.751 69.757 68.868 0.230 0.000 0.927 14 T HN 0.277 nan 8.240 nan 0.000 0.456 15 L N 2.288 123.502 121.223 -0.015 0.000 2.354 15 L HA 0.637 4.978 4.340 0.000 0.000 0.269 15 L C -0.068 176.761 176.870 -0.068 0.000 1.005 15 L CA -1.153 53.664 54.840 -0.037 0.000 0.819 15 L CB 2.015 44.048 42.059 -0.044 0.000 1.311 15 L HN 0.444 nan 8.230 nan 0.000 0.423 16 E N 1.962 122.133 120.200 -0.049 0.000 2.081 16 E HA 0.529 4.879 4.350 0.000 0.000 0.276 16 E C -1.009 175.559 176.600 -0.054 0.000 0.950 16 E CA -0.408 55.960 56.400 -0.054 0.000 0.776 16 E CB 1.259 30.939 29.700 -0.034 0.000 1.094 16 E HN 0.378 nan 8.360 nan 0.000 0.402 17 V N 0.338 120.211 119.914 -0.069 0.000 3.156 17 V HA 0.707 4.828 4.120 0.000 0.000 0.310 17 V C -0.500 175.557 176.094 -0.061 0.000 1.234 17 V CA -0.936 61.326 62.300 -0.063 0.000 1.065 17 V CB 2.099 33.877 31.823 -0.075 0.000 1.088 17 V HN 0.585 nan 8.190 nan 0.000 0.451 18 E N 0.129 120.297 120.200 -0.054 0.000 2.331 18 E HA 0.432 4.782 4.350 0.000 0.000 0.275 18 E C -2.439 174.131 176.600 -0.049 0.000 0.895 18 E CA -1.844 54.526 56.400 -0.049 0.000 0.753 18 E CB 2.972 32.650 29.700 -0.037 0.000 1.216 18 E HN 0.511 nan 8.360 nan 0.000 0.434 19 P HA -0.242 nan 4.420 nan 0.000 0.219 19 P C 1.137 178.413 177.300 -0.039 0.000 1.144 19 P CA 1.414 64.484 63.100 -0.050 0.000 0.806 19 P CB 0.155 31.827 31.700 -0.047 0.000 0.771 20 S N -2.544 113.136 115.700 -0.033 0.000 2.453 20 S HA -0.061 4.409 4.470 0.000 0.000 0.231 20 S C 0.809 175.395 174.600 -0.023 0.000 1.005 20 S CA 0.349 58.533 58.200 -0.027 0.000 0.949 20 S CB -0.877 62.309 63.200 -0.024 0.000 0.774 20 S HN 0.080 nan 8.310 nan 0.000 0.510 21 D N 3.493 123.879 120.400 -0.024 0.000 2.455 21 D HA 0.191 4.831 4.640 0.000 0.000 0.241 21 D C 0.756 177.052 176.300 -0.006 0.000 1.138 21 D CA 0.566 54.556 54.000 -0.018 0.000 0.877 21 D CB 1.254 42.039 40.800 -0.024 0.000 1.187 21 D HN 0.532 nan 8.370 nan 0.000 0.451 22 T N -0.875 113.680 114.554 0.002 0.000 2.788 22 T HA 0.172 4.522 4.350 0.000 0.000 0.280 22 T C 1.741 176.457 174.700 0.027 0.000 0.984 22 T CA -0.856 61.255 62.100 0.019 0.000 0.972 22 T CB 0.798 69.676 68.868 0.016 0.000 1.039 22 T HN 0.111 nan 8.240 nan 0.000 0.530 23 I N 0.192 120.794 120.570 0.053 0.000 2.394 23 I HA -0.047 4.124 4.170 0.000 0.000 0.251 23 I C 2.541 178.671 176.117 0.022 0.000 1.136 23 I CA 1.188 62.514 61.300 0.043 0.000 1.425 23 I CB -1.553 36.491 38.000 0.073 0.000 1.079 23 I HN 0.832 nan 8.210 nan 0.000 0.425 24 E N 0.939 121.153 120.200 0.023 0.000 2.085 24 E HA -0.224 4.126 4.350 0.000 0.000 0.194 24 E C 1.887 178.491 176.600 0.007 0.000 0.994 24 E CA 1.160 57.569 56.400 0.014 0.000 0.801 24 E CB 0.110 29.818 29.700 0.014 0.000 0.743 24 E HN 0.471 nan 8.360 nan 0.000 0.453 25 N N -0.060 118.642 118.700 0.004 0.000 2.106 25 N HA -0.130 4.610 4.740 0.000 0.000 0.188 25 N C 1.899 177.406 175.510 -0.006 0.000 1.029 25 N CA 0.983 54.032 53.050 -0.002 0.000 0.848 25 N CB -0.456 38.028 38.487 -0.005 0.000 1.007 25 N HN 0.022 nan 8.380 nan 0.000 0.423 26 V N 1.633 121.542 119.914 -0.008 0.000 2.343 26 V HA -0.198 3.922 4.120 0.000 0.000 0.247 26 V C 2.166 178.255 176.094 -0.009 0.000 1.051 26 V CA 1.485 63.776 62.300 -0.015 0.000 1.036 26 V CB -0.434 31.376 31.823 -0.022 0.000 0.654 26 V HN 0.303 nan 8.190 nan 0.000 0.451 27 K N 0.283 120.681 120.400 -0.003 0.000 2.097 27 K HA -0.120 4.200 4.320 0.000 0.000 0.206 27 K C 2.306 178.907 176.600 0.001 0.000 1.049 27 K CA 1.472 57.760 56.287 0.000 0.000 0.933 27 K CB -0.394 32.108 32.500 0.004 0.000 0.717 27 K HN 0.486 nan 8.250 nan 0.000 0.442 28 A N 1.733 124.553 122.820 0.000 0.000 1.930 28 A HA -0.163 4.158 4.320 0.000 0.000 0.217 28 A C 1.839 179.422 177.584 -0.002 0.000 1.175 28 A CA 1.347 53.383 52.037 -0.000 0.000 0.627 28 A CB -0.196 18.804 19.000 -0.000 0.000 0.815 28 A HN 0.175 nan 8.150 nan 0.000 0.443 29 K N -0.494 119.903 120.400 -0.004 0.000 2.057 29 K HA -0.020 4.300 4.320 0.000 0.000 0.206 29 K C 1.734 178.333 176.600 -0.003 0.000 1.050 29 K CA 1.407 57.691 56.287 -0.006 0.000 0.935 29 K CB -0.340 32.153 32.500 -0.012 0.000 0.715 29 K HN 0.509 nan 8.250 nan 0.000 0.439 30 I N 1.315 121.884 120.570 -0.001 0.000 2.286 30 I HA -0.296 3.874 4.170 0.000 0.000 0.248 30 I C 2.764 178.884 176.117 0.004 0.000 1.115 30 I CA 1.215 62.516 61.300 0.003 0.000 1.392 30 I CB -0.174 37.828 38.000 0.004 0.000 1.065 30 I HN 0.250 nan 8.210 nan 0.000 0.418 31 Q N 0.674 120.477 119.800 0.003 0.000 2.124 31 Q HA -0.234 4.107 4.340 0.000 0.000 0.202 31 Q C 1.563 177.565 176.000 0.003 0.000 0.977 31 Q CA 1.716 57.521 55.803 0.004 0.000 0.850 31 Q CB 0.119 28.859 28.738 0.003 0.000 0.901 31 Q HN 0.476 nan 8.270 nan 0.000 0.429 32 D N 0.271 120.673 120.400 0.002 0.000 2.084 32 D HA -0.114 4.527 4.640 0.000 0.000 0.196 32 D C 1.606 177.908 176.300 0.003 0.000 0.985 32 D CA 1.165 55.167 54.000 0.002 0.000 0.826 32 D CB -0.041 40.759 40.800 0.000 0.000 0.978 32 D HN 0.191 nan 8.370 nan 0.000 0.456 33 K N -0.070 120.333 120.400 0.004 0.000 2.155 33 K HA -0.029 4.291 4.320 0.000 0.000 0.203 33 K C 1.382 177.987 176.600 0.008 0.000 1.052 33 K CA 0.805 57.096 56.287 0.007 0.000 0.948 33 K CB 0.361 32.866 32.500 0.008 0.000 0.728 33 K HN 0.029 nan 8.250 nan 0.000 0.448 34 E N -1.698 118.507 120.200 0.008 0.000 2.508 34 E HA 0.091 4.441 4.350 0.000 0.000 0.217 34 E C 1.012 177.617 176.600 0.007 0.000 0.896 34 E CA 0.644 57.050 56.400 0.009 0.000 1.118 34 E CB 1.507 31.213 29.700 0.011 0.000 1.133 34 E HN 0.368 nan 8.360 nan 0.000 0.526 35 G N 1.978 110.782 108.800 0.006 0.000 2.199 35 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 35 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 35 G C 0.438 175.342 174.900 0.006 0.000 0.982 35 G CA 0.236 45.340 45.100 0.006 0.000 0.632 35 G HN 0.248 nan 8.290 nan 0.000 0.529 36 I N 3.146 123.720 120.570 0.007 0.000 2.664 36 I HA 0.198 4.369 4.170 0.000 0.000 0.284 36 I C -1.682 174.439 176.117 0.007 0.000 1.154 36 I CA -1.519 59.785 61.300 0.008 0.000 1.402 36 I CB 0.540 38.546 38.000 0.009 0.000 1.395 36 I HN -0.066 nan 8.210 nan 0.000 0.545 37 P HA 0.093 nan 4.420 nan 0.000 0.268 37 P C -2.085 175.219 177.300 0.007 0.000 1.204 37 P CA -1.243 61.860 63.100 0.006 0.000 0.768 37 P CB 0.187 31.890 31.700 0.006 0.000 0.842 38 P HA -0.182 nan 4.420 nan 0.000 0.217 38 P C 0.989 178.293 177.300 0.008 0.000 1.150 38 P CA 1.420 64.524 63.100 0.007 0.000 0.832 38 P CB -0.236 31.468 31.700 0.006 0.000 0.787 39 D N -0.581 119.824 120.400 0.007 0.000 2.351 39 D HA -0.188 4.452 4.640 0.000 0.000 0.216 39 D C 1.468 177.773 176.300 0.008 0.000 0.968 39 D CA 1.107 55.111 54.000 0.008 0.000 0.899 39 D CB -0.791 40.013 40.800 0.007 0.000 0.907 39 D HN 0.278 nan 8.370 nan 0.000 0.514 40 Q N -0.632 119.173 119.800 0.008 0.000 2.319 40 Q HA 0.116 4.456 4.340 0.000 0.000 0.209 40 Q C 0.164 176.170 176.000 0.010 0.000 0.884 40 Q CA -0.026 55.782 55.803 0.008 0.000 0.938 40 Q CB 0.692 29.435 28.738 0.008 0.000 1.098 40 Q HN 0.451 nan 8.270 nan 0.000 0.517 41 Q N 0.809 120.615 119.800 0.010 0.000 2.241 41 Q HA 0.443 4.783 4.340 0.000 0.000 0.254 41 Q C -0.608 175.398 176.000 0.011 0.000 0.917 41 Q CA -0.047 55.762 55.803 0.011 0.000 0.919 41 Q CB 1.494 30.238 28.738 0.010 0.000 1.237 41 Q HN -0.057 nan 8.270 nan 0.000 0.434 42 R N 2.226 122.733 120.500 0.013 0.000 2.502 42 R HA 0.473 4.814 4.340 0.000 0.000 0.300 42 R C -1.197 175.112 176.300 0.014 0.000 0.984 42 R CA -0.544 55.563 56.100 0.010 0.000 0.882 42 R CB 1.368 31.675 30.300 0.011 0.000 1.180 42 R HN 0.479 nan 8.270 nan 0.000 0.444 43 L N 4.454 125.678 121.223 0.002 0.000 2.317 43 L HA 0.613 4.954 4.340 0.000 0.000 0.281 43 L C -0.528 176.339 176.870 -0.006 0.000 1.024 43 L CA -0.755 54.087 54.840 0.003 0.000 0.810 43 L CB 1.656 43.704 42.059 -0.019 0.000 1.240 43 L HN 0.458 nan 8.230 nan 0.000 0.427 44 I N 2.498 123.096 120.570 0.047 0.000 2.545 44 I HA 0.391 4.562 4.170 0.000 0.000 0.292 44 I C -1.215 174.997 176.117 0.159 0.000 1.040 44 I CA -0.320 61.019 61.300 0.066 0.000 1.068 44 I CB 2.292 40.340 38.000 0.081 0.000 1.251 44 I HN 0.301 nan 8.210 nan 0.000 0.424 45 F N 6.078 125.993 119.950 -0.058 0.000 2.553 45 F HA 0.660 5.188 4.527 0.000 0.000 0.335 45 F C 0.563 176.367 175.800 0.007 0.000 1.148 45 F CA -0.798 57.186 58.000 -0.027 0.000 0.963 45 F CB 1.467 40.419 39.000 -0.081 0.000 1.217 45 F HN 0.674 nan 8.300 nan 0.000 0.441 46 A N 4.053 126.560 122.820 -0.522 0.000 2.687 46 A HA 0.143 4.463 4.320 0.000 0.000 0.299 46 A C 1.711 179.189 177.584 -0.176 0.000 1.497 46 A CA 1.541 53.331 52.037 -0.412 0.000 0.751 46 A CB -2.027 16.611 19.000 -0.605 0.000 1.048 46 A HN 2.634 nan 8.150 nan 0.000 0.464 47 G N -1.479 107.262 108.800 -0.098 0.000 2.284 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.247 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.247 47 G C 0.240 175.122 174.900 -0.030 0.000 1.012 47 G CA 1.279 46.344 45.100 -0.059 0.000 0.618 47 G HN 1.700 nan 8.290 nan 0.000 0.521 48 K N 1.431 121.819 120.400 -0.021 0.000 2.276 48 K HA 0.487 4.808 4.320 0.000 0.000 0.285 48 K C 0.570 177.145 176.600 -0.042 0.000 1.062 48 K CA -0.446 55.839 56.287 -0.004 0.000 0.918 48 K CB 0.518 33.045 32.500 0.045 0.000 1.055 48 K HN 0.355 nan 8.250 nan 0.000 0.477 49 Q N 4.811 124.591 119.800 -0.033 0.000 2.311 49 Q HA 0.113 4.453 4.340 0.000 0.000 0.272 49 Q C -0.950 174.979 176.000 -0.119 0.000 1.012 49 Q CA -0.255 55.518 55.803 -0.050 0.000 0.891 49 Q CB 0.561 29.291 28.738 -0.013 0.000 1.201 49 Q HN 0.569 nan 8.270 nan 0.000 0.391 50 L N 3.551 124.657 121.223 -0.195 0.000 2.307 50 L HA 0.401 4.741 4.340 0.000 0.000 0.282 50 L C -0.263 176.591 176.870 -0.026 0.000 1.051 50 L CA -0.583 54.067 54.840 -0.317 0.000 0.804 50 L CB 1.262 43.015 42.059 -0.511 0.000 1.197 50 L HN 0.632 nan 8.230 nan 0.000 0.431 51 E N 1.382 121.671 120.200 0.148 0.000 2.216 51 E HA 0.088 4.438 4.350 0.000 0.000 0.279 51 E C 0.008 176.684 176.600 0.127 0.000 0.997 51 E CA -0.612 55.868 56.400 0.133 0.000 0.817 51 E CB 1.502 31.290 29.700 0.145 0.000 1.096 51 E HN 0.480 nan 8.360 nan 0.000 0.393 52 D N 3.060 123.504 120.400 0.073 0.000 2.157 52 D HA -0.227 4.413 4.640 0.000 0.000 0.191 52 D C 1.802 178.135 176.300 0.055 0.000 1.004 52 D CA 1.837 55.869 54.000 0.054 0.000 0.854 52 D CB -0.142 40.679 40.800 0.034 0.000 0.936 52 D HN 0.730 nan 8.370 nan 0.000 0.446 53 G N 0.774 109.605 108.800 0.051 0.000 2.418 53 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 53 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 53 G C 0.982 175.899 174.900 0.028 0.000 1.158 53 G CA 0.217 45.336 45.100 0.033 0.000 0.771 53 G HN 0.201 nan 8.290 nan 0.000 0.545 54 R N 0.255 120.783 120.500 0.047 0.000 2.774 54 R HA 0.442 4.782 4.340 0.000 0.000 0.269 54 R C 0.985 177.306 176.300 0.035 0.000 1.068 54 R CA 0.534 56.630 56.100 -0.007 0.000 1.180 54 R CB 0.449 30.677 30.300 -0.119 0.000 1.077 54 R HN 0.331 nan 8.270 nan 0.000 0.513 55 T N -1.958 112.577 114.554 -0.032 0.000 2.910 55 T HA 0.279 4.629 4.350 0.000 0.000 0.279 55 T C 1.313 176.043 174.700 0.049 0.000 0.989 55 T CA -0.842 61.260 62.100 0.003 0.000 0.968 55 T CB 0.610 69.460 68.868 -0.030 0.000 1.135 55 T HN 0.396 nan 8.240 nan 0.000 0.562 56 L N 0.822 122.061 121.223 0.027 0.000 2.141 56 L HA -0.037 4.303 4.340 0.000 0.000 0.209 56 L C 3.166 180.024 176.870 -0.019 0.000 1.094 56 L CA 1.440 56.288 54.840 0.013 0.000 0.763 56 L CB -0.657 41.369 42.059 -0.056 0.000 0.908 56 L HN 0.920 nan 8.230 nan 0.000 0.437 57 S N -0.998 114.676 115.700 -0.042 0.000 2.383 57 S HA -0.187 4.284 4.470 0.000 0.000 0.227 57 S C 1.504 176.063 174.600 -0.069 0.000 1.026 57 S CA 1.204 59.373 58.200 -0.052 0.000 0.981 57 S CB -0.459 62.711 63.200 -0.050 0.000 0.818 57 S HN 0.329 nan 8.310 nan 0.000 0.472 58 D N 0.991 121.310 120.400 -0.134 0.000 2.182 58 D HA -0.081 4.559 4.640 0.000 0.000 0.201 58 D C 0.894 177.020 176.300 -0.290 0.000 0.986 58 D CA 1.206 55.045 54.000 -0.267 0.000 0.847 58 D CB -0.368 40.156 40.800 -0.459 0.000 0.942 58 D HN 0.629 nan 8.370 nan 0.000 0.467 59 Y N -0.426 119.862 120.300 -0.020 0.000 2.468 59 Y HA 0.172 4.722 4.550 0.000 0.000 0.268 59 Y C 0.160 176.064 175.900 0.006 0.000 1.177 59 Y CA -0.324 57.784 58.100 0.014 0.000 1.265 59 Y CB -0.495 37.969 38.460 0.007 0.000 1.103 59 Y HN -0.174 nan 8.280 nan 0.000 0.522 60 N N 0.118 118.860 118.700 0.070 0.000 2.735 60 N HA -0.218 4.522 4.740 0.000 0.000 0.248 60 N C -1.022 174.448 175.510 -0.066 0.000 1.083 60 N CA 0.519 53.592 53.050 0.039 0.000 0.703 60 N CB -1.701 36.852 38.487 0.111 0.000 1.005 60 N HN 0.305 nan 8.380 nan 0.000 0.550 61 I N 0.923 121.346 120.570 -0.246 0.000 2.347 61 I HA 0.019 4.190 4.170 0.000 0.000 0.294 61 I C 0.900 176.885 176.117 -0.219 0.000 1.090 61 I CA -0.116 60.905 61.300 -0.466 0.000 1.314 61 I CB 0.382 38.026 38.000 -0.594 0.000 1.423 61 I HN 0.112 nan 8.210 nan 0.000 0.503 62 Q N 5.382 125.096 119.800 -0.143 0.000 2.162 62 Q HA 0.347 4.687 4.340 0.000 0.000 0.197 62 Q C -0.071 175.871 176.000 -0.096 0.000 1.013 62 Q CA -0.877 54.882 55.803 -0.075 0.000 1.040 62 Q CB 0.645 29.377 28.738 -0.010 0.000 1.114 62 Q HN 0.394 nan 8.270 nan 0.000 0.547 63 K N 0.745 121.102 120.400 -0.072 0.000 2.401 63 K HA -0.023 4.297 4.320 0.000 0.000 0.278 63 K C -0.411 176.136 176.600 -0.088 0.000 1.018 63 K CA 0.519 56.749 56.287 -0.096 0.000 0.981 63 K CB 0.184 32.646 32.500 -0.062 0.000 0.933 63 K HN 0.525 nan 8.250 nan 0.000 0.477 64 E N 0.240 120.317 120.200 -0.205 0.000 3.413 64 E HA -0.183 4.167 4.350 0.000 0.000 0.300 64 E C -0.891 175.690 176.600 -0.033 0.000 0.891 64 E CA 0.328 56.609 56.400 -0.198 0.000 1.050 64 E CB -1.254 28.527 29.700 0.135 0.000 1.534 64 E HN 0.487 nan 8.360 nan 0.000 0.436 65 S N 0.888 116.539 115.700 -0.080 0.000 2.549 65 S HA 0.208 4.679 4.470 0.000 0.000 0.279 65 S C 0.259 174.927 174.600 0.113 0.000 1.321 65 S CA 0.038 58.285 58.200 0.079 0.000 1.054 65 S CB 1.078 64.267 63.200 -0.018 0.000 0.899 65 S HN 0.156 nan 8.310 nan 0.000 0.497 66 T N 4.363 119.068 114.554 0.252 0.000 2.799 66 T HA 0.515 4.865 4.350 0.000 0.000 0.286 66 T C -0.561 174.215 174.700 0.128 0.000 0.973 66 T CA -0.431 61.765 62.100 0.161 0.000 1.035 66 T CB 0.483 69.414 68.868 0.105 0.000 0.932 66 T HN 0.216 nan 8.240 nan 0.000 0.469 67 L N 2.877 124.087 121.223 -0.023 0.000 2.354 67 L HA 0.470 4.810 4.340 0.000 0.000 0.269 67 L C -0.454 176.278 176.870 -0.231 0.000 1.005 67 L CA -0.610 54.222 54.840 -0.015 0.000 0.819 67 L CB 1.751 43.815 42.059 0.009 0.000 1.311 67 L HN 0.692 nan 8.230 nan 0.000 0.423 68 H N 2.204 121.318 119.070 0.074 0.000 2.476 68 H HA 0.574 5.130 4.556 0.001 0.000 0.328 68 H C -0.936 174.408 175.328 0.027 0.000 1.073 68 H CA -0.575 55.499 56.048 0.043 0.000 1.229 68 H CB 1.698 31.474 29.762 0.024 0.000 1.432 68 H HN 0.308 nan 8.280 nan 0.000 0.477 69 L N 4.456 125.751 121.223 0.120 0.000 2.282 69 L HA 0.436 4.776 4.340 0.000 0.000 0.288 69 L C -1.135 175.777 176.870 0.070 0.000 1.033 69 L CA -0.470 54.413 54.840 0.072 0.000 0.807 69 L CB 0.986 43.072 42.059 0.044 0.000 1.209 69 L HN 0.451 nan 8.230 nan 0.000 0.423 70 V N 6.694 126.637 119.914 0.048 0.000 2.444 70 V HA 0.450 4.571 4.120 0.000 0.000 0.294 70 V C -0.283 175.824 176.094 0.023 0.000 1.022 70 V CA -0.550 61.770 62.300 0.033 0.000 0.850 70 V CB 1.682 33.521 31.823 0.026 0.000 0.992 70 V HN 0.573 nan 8.190 nan 0.000 0.426 71 L N 6.338 127.573 121.223 0.019 0.000 2.296 71 L HA 0.734 5.074 4.340 0.000 0.000 0.286 71 L C 0.026 176.902 176.870 0.011 0.000 1.023 71 L CA -0.461 54.388 54.840 0.015 0.000 0.812 71 L CB 1.292 43.360 42.059 0.015 0.000 1.223 71 L HN 0.504 nan 8.230 nan 0.000 0.421 72 R N 3.176 123.681 120.500 0.009 0.000 2.604 72 R HA 0.543 4.884 4.340 0.000 0.000 0.270 72 R C -1.054 175.250 176.300 0.007 0.000 1.052 72 R CA -0.913 55.191 56.100 0.007 0.000 0.902 72 R CB 2.642 32.946 30.300 0.006 0.000 1.233 72 R HN 0.469 nan 8.270 nan 0.000 0.455 73 L N 0.000 121.226 121.223 0.006 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502