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 3oj3_1_C 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 0.000 176.240 176.300 -0.099 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.000 1 M CB 0.000 32.553 32.600 -0.079 0.000 0.000 2 Q N 1.836 121.549 119.800 -0.145 0.000 2.340 2 Q HA 0.795 5.135 4.340 0.001 0.000 0.276 2 Q C -2.083 173.696 176.000 -0.369 0.000 1.048 2 Q CA -0.834 54.847 55.803 -0.204 0.000 0.832 2 Q CB 3.016 31.655 28.738 -0.164 0.000 1.373 2 Q HN 0.882 nan 8.270 nan 0.000 0.409 3 I N -1.666 118.656 120.570 -0.413 0.000 3.145 3 I HA 0.704 4.874 4.170 0.001 0.000 0.313 3 I C -1.391 174.376 176.117 -0.584 0.000 1.122 3 I CA -1.270 59.686 61.300 -0.572 0.000 0.987 3 I CB 1.822 39.644 38.000 -0.296 0.000 1.236 3 I HN 0.434 nan 8.210 nan 0.000 0.453 4 F N 2.042 121.972 119.950 -0.033 0.000 2.469 4 F HA 0.716 5.244 4.527 0.000 0.000 0.332 4 F C -0.210 175.551 175.800 -0.066 0.000 1.103 4 F CA -1.092 56.881 58.000 -0.044 0.000 0.979 4 F CB 1.856 40.829 39.000 -0.044 0.000 1.137 4 F HN 0.090 nan 8.300 nan 0.000 0.463 5 V N 3.022 123.001 119.914 0.109 0.000 2.448 5 V HA 0.451 4.572 4.120 0.001 0.000 0.295 5 V C -0.419 175.666 176.094 -0.015 0.000 1.025 5 V CA -1.059 61.251 62.300 0.017 0.000 0.859 5 V CB 1.728 33.556 31.823 0.008 0.000 0.988 5 V HN 0.658 nan 8.190 nan 0.000 0.431 6 K N 2.766 123.100 120.400 -0.111 0.000 2.413 6 K HA 0.527 4.847 4.320 0.001 0.000 0.257 6 K C 0.237 176.832 176.600 -0.008 0.000 0.946 6 K CA -0.409 55.806 56.287 -0.119 0.000 0.823 6 K CB 1.830 34.141 32.500 -0.315 0.000 1.109 6 K HN 0.928 nan 8.250 nan 0.000 0.427 7 T N 0.155 114.734 114.554 0.042 0.000 2.726 7 T HA 0.159 4.510 4.350 0.001 0.000 0.294 7 T C 1.470 176.247 174.700 0.128 0.000 1.013 7 T CA -0.485 61.663 62.100 0.079 0.000 0.996 7 T CB 0.464 69.360 68.868 0.046 0.000 1.016 7 T HN 0.492 nan 8.240 nan 0.000 0.529 8 L N 0.765 122.049 121.223 0.102 0.000 2.131 8 L HA -0.006 4.335 4.340 0.001 0.000 0.206 8 L C 3.317 180.218 176.870 0.053 0.000 1.087 8 L CA 1.524 56.412 54.840 0.081 0.000 0.767 8 L CB -1.193 40.889 42.059 0.038 0.000 0.917 8 L HN 1.046 nan 8.230 nan 0.000 0.441 9 T N -2.660 111.917 114.554 0.040 0.000 2.685 9 T HA -0.152 4.199 4.350 0.001 0.000 0.268 9 T C 1.526 176.242 174.700 0.026 0.000 1.034 9 T CA 1.840 63.956 62.100 0.026 0.000 1.149 9 T CB -0.182 68.698 68.868 0.020 0.000 0.860 9 T HN 0.532 nan 8.240 nan 0.000 0.449 10 G N 0.883 109.704 108.800 0.034 0.000 3.345 10 G HA2 -0.108 3.852 3.960 0.001 0.000 0.199 10 G HA3 -0.108 3.852 3.960 0.001 0.000 0.199 10 G C 0.043 174.952 174.900 0.014 0.000 1.057 10 G CA 0.064 45.180 45.100 0.026 0.000 0.865 10 G HN 0.776 nan 8.290 nan 0.000 0.449 11 K N 2.162 122.569 120.400 0.012 0.000 2.473 11 K HA 0.278 4.599 4.320 0.001 0.000 0.277 11 K C -0.431 176.171 176.600 0.003 0.000 1.052 11 K CA 1.026 57.317 56.287 0.006 0.000 1.114 11 K CB -0.005 32.501 32.500 0.010 0.000 0.869 11 K HN 0.198 nan 8.250 nan 0.000 0.481 12 T N 4.872 119.422 114.554 -0.007 0.000 2.925 12 T HA 0.578 4.928 4.350 0.001 0.000 0.285 12 T C -0.273 174.438 174.700 0.019 0.000 1.021 12 T CA -0.612 61.484 62.100 -0.007 0.000 1.042 12 T CB 0.793 69.635 68.868 -0.043 0.000 1.037 12 T HN 0.512 nan 8.240 nan 0.000 0.481 13 I N 1.237 121.836 120.570 0.049 0.000 2.607 13 I HA 0.300 4.471 4.170 0.001 0.000 0.290 13 I C -0.106 176.078 176.117 0.112 0.000 1.129 13 I CA -0.571 60.764 61.300 0.059 0.000 1.042 13 I CB 2.515 40.536 38.000 0.035 0.000 1.242 13 I HN 0.479 nan 8.210 nan 0.000 0.421 14 T N 6.292 120.916 114.554 0.117 0.000 2.837 14 T HA 0.637 4.987 4.350 0.001 0.000 0.285 14 T C -0.626 174.093 174.700 0.032 0.000 0.984 14 T CA -0.288 61.891 62.100 0.131 0.000 1.049 14 T CB 0.834 69.806 68.868 0.174 0.000 0.947 14 T HN 0.101 nan 8.240 nan 0.000 0.472 15 L N 2.952 124.159 121.223 -0.027 0.000 2.362 15 L HA 0.534 4.875 4.340 0.001 0.000 0.271 15 L C -0.078 176.746 176.870 -0.077 0.000 1.002 15 L CA -0.746 54.066 54.840 -0.046 0.000 0.818 15 L CB 1.926 43.953 42.059 -0.053 0.000 1.298 15 L HN 0.546 nan 8.230 nan 0.000 0.420 16 E N 2.029 122.196 120.200 -0.055 0.000 2.115 16 E HA 0.607 4.957 4.350 0.001 0.000 0.282 16 E C -1.098 175.467 176.600 -0.059 0.000 0.987 16 E CA -0.370 55.994 56.400 -0.060 0.000 0.797 16 E CB 0.942 30.618 29.700 -0.040 0.000 1.086 16 E HN 0.380 nan 8.360 nan 0.000 0.397 17 V N 0.796 120.667 119.914 -0.072 0.000 3.160 17 V HA 0.678 4.798 4.120 0.001 0.000 0.310 17 V C -0.594 175.464 176.094 -0.060 0.000 1.181 17 V CA -1.007 61.254 62.300 -0.064 0.000 1.047 17 V CB 2.127 33.904 31.823 -0.077 0.000 1.068 17 V HN 0.495 nan 8.190 nan 0.000 0.441 18 E N 1.319 121.490 120.200 -0.049 0.000 2.221 18 E HA 0.479 4.829 4.350 0.001 0.000 0.268 18 E C -2.314 174.258 176.600 -0.045 0.000 0.933 18 E CA -2.169 54.205 56.400 -0.043 0.000 0.809 18 E CB 2.207 31.888 29.700 -0.032 0.000 1.190 18 E HN 0.515 nan 8.360 nan 0.000 0.406 19 P HA -0.095 nan 4.420 nan 0.000 0.230 19 P C 1.092 178.374 177.300 -0.030 0.000 1.158 19 P CA 0.971 64.046 63.100 -0.043 0.000 0.769 19 P CB 0.272 31.949 31.700 -0.038 0.000 0.807 20 S N -2.546 113.139 115.700 -0.026 0.000 2.496 20 S HA -0.013 4.458 4.470 0.001 0.000 0.224 20 S C 0.764 175.355 174.600 -0.015 0.000 0.996 20 S CA 0.037 58.225 58.200 -0.019 0.000 0.927 20 S CB -0.880 62.309 63.200 -0.018 0.000 0.774 20 S HN 0.011 nan 8.310 nan 0.000 0.524 21 D N 3.690 124.078 120.400 -0.020 0.000 2.455 21 D HA 0.201 4.842 4.640 0.001 0.000 0.241 21 D C 0.705 177.002 176.300 -0.005 0.000 1.138 21 D CA 0.593 54.584 54.000 -0.016 0.000 0.877 21 D CB 1.158 41.942 40.800 -0.026 0.000 1.187 21 D HN 0.522 nan 8.370 nan 0.000 0.451 22 T N -0.790 113.764 114.554 0.002 0.000 2.816 22 T HA 0.175 4.525 4.350 0.001 0.000 0.282 22 T C 1.774 176.483 174.700 0.015 0.000 0.993 22 T CA -0.898 61.212 62.100 0.016 0.000 0.994 22 T CB 0.789 69.666 68.868 0.015 0.000 1.025 22 T HN 0.122 nan 8.240 nan 0.000 0.529 23 I N 0.498 121.087 120.570 0.032 0.000 2.454 23 I HA -0.084 4.086 4.170 0.001 0.000 0.254 23 I C 2.299 178.420 176.117 0.005 0.000 1.156 23 I CA 1.227 62.537 61.300 0.015 0.000 1.433 23 I CB -1.672 36.346 38.000 0.029 0.000 1.082 23 I HN 0.717 nan 8.210 nan 0.000 0.432 24 E N 0.887 121.093 120.200 0.010 0.000 2.072 24 E HA -0.141 4.209 4.350 0.001 0.000 0.191 24 E C 2.026 178.626 176.600 -0.001 0.000 0.985 24 E CA 0.818 57.221 56.400 0.006 0.000 0.801 24 E CB -0.262 29.442 29.700 0.008 0.000 0.750 24 E HN 0.412 nan 8.360 nan 0.000 0.452 25 N N 0.180 118.878 118.700 -0.002 0.000 2.137 25 N HA -0.156 4.584 4.740 0.001 0.000 0.190 25 N C 1.698 177.201 175.510 -0.013 0.000 1.017 25 N CA 1.310 54.355 53.050 -0.008 0.000 0.859 25 N CB 0.072 38.553 38.487 -0.010 0.000 1.002 25 N HN 0.047 nan 8.380 nan 0.000 0.428 26 V N 1.371 121.276 119.914 -0.016 0.000 2.346 26 V HA -0.125 3.996 4.120 0.001 0.000 0.244 26 V C 2.176 178.260 176.094 -0.016 0.000 1.037 26 V CA 1.267 63.553 62.300 -0.023 0.000 1.029 26 V CB -0.279 31.524 31.823 -0.034 0.000 0.663 26 V HN 0.210 nan 8.190 nan 0.000 0.454 27 K N 0.449 120.843 120.400 -0.011 0.000 2.103 27 K HA -0.177 4.144 4.320 0.001 0.000 0.207 27 K C 2.250 178.848 176.600 -0.004 0.000 1.048 27 K CA 1.519 57.803 56.287 -0.006 0.000 0.930 27 K CB -0.389 32.110 32.500 -0.002 0.000 0.716 27 K HN 0.481 nan 8.250 nan 0.000 0.444 28 A N 1.800 124.617 122.820 -0.005 0.000 1.930 28 A HA -0.181 4.140 4.320 0.001 0.000 0.217 28 A C 1.808 179.389 177.584 -0.005 0.000 1.175 28 A CA 1.416 53.450 52.037 -0.004 0.000 0.627 28 A CB -0.225 18.772 19.000 -0.004 0.000 0.815 28 A HN 0.198 nan 8.150 nan 0.000 0.443 29 K N -0.459 119.936 120.400 -0.009 0.000 2.148 29 K HA 0.008 4.328 4.320 0.001 0.000 0.204 29 K C 1.677 178.273 176.600 -0.007 0.000 1.050 29 K CA 1.284 57.565 56.287 -0.010 0.000 0.942 29 K CB -0.276 32.214 32.500 -0.016 0.000 0.724 29 K HN 0.553 nan 8.250 nan 0.000 0.446 30 I N 0.907 121.473 120.570 -0.006 0.000 2.406 30 I HA -0.221 3.949 4.170 0.001 0.000 0.249 30 I C 2.721 178.839 176.117 0.001 0.000 1.122 30 I CA 0.890 62.189 61.300 -0.001 0.000 1.431 30 I CB -0.202 37.798 38.000 -0.001 0.000 1.087 30 I HN 0.216 nan 8.210 nan 0.000 0.424 31 Q N 1.128 120.928 119.800 0.000 0.000 2.181 31 Q HA -0.244 4.097 4.340 0.001 0.000 0.205 31 Q C 1.485 177.485 176.000 0.001 0.000 0.980 31 Q CA 1.839 57.643 55.803 0.002 0.000 0.862 31 Q CB 0.130 28.869 28.738 0.001 0.000 0.905 31 Q HN 0.444 nan 8.270 nan 0.000 0.429 32 D N 0.443 120.843 120.400 0.000 0.000 2.085 32 D HA -0.112 4.529 4.640 0.001 0.000 0.199 32 D C 1.472 177.773 176.300 0.002 0.000 0.981 32 D CA 1.286 55.287 54.000 0.000 0.000 0.834 32 D CB -0.072 40.727 40.800 -0.001 0.000 0.992 32 D HN 0.255 nan 8.370 nan 0.000 0.457 33 K N 0.196 120.598 120.400 0.002 0.000 2.439 33 K HA -0.008 4.312 4.320 0.001 0.000 0.197 33 K C 0.618 177.222 176.600 0.006 0.000 1.041 33 K CA 0.761 57.050 56.287 0.004 0.000 0.970 33 K CB 0.377 32.880 32.500 0.005 0.000 0.773 33 K HN 0.123 nan 8.250 nan 0.000 0.479 34 E N -0.999 119.204 120.200 0.005 0.000 2.794 34 E HA 0.065 4.416 4.350 0.001 0.000 0.203 34 E C 0.467 177.071 176.600 0.006 0.000 0.953 34 E CA 0.260 56.664 56.400 0.006 0.000 1.284 34 E CB 1.246 30.951 29.700 0.008 0.000 1.077 34 E HN 0.317 nan 8.360 nan 0.000 0.508 35 G N 2.339 111.141 108.800 0.004 0.000 2.212 35 G HA2 -0.310 3.650 3.960 0.001 0.000 0.267 35 G HA3 -0.310 3.650 3.960 0.001 0.000 0.267 35 G C 0.420 175.323 174.900 0.005 0.000 1.002 35 G CA 0.785 45.887 45.100 0.004 0.000 0.729 35 G HN 0.300 nan 8.290 nan 0.000 0.517 36 I N 0.946 121.519 120.570 0.005 0.000 2.395 36 I HA 0.296 4.467 4.170 0.001 0.000 0.289 36 I C -2.012 174.108 176.117 0.005 0.000 1.023 36 I CA -2.540 58.764 61.300 0.006 0.000 1.350 36 I CB 1.413 39.417 38.000 0.008 0.000 1.409 36 I HN -0.170 nan 8.210 nan 0.000 0.507 37 P HA 0.148 nan 4.420 nan 0.000 0.271 37 P C -2.147 175.156 177.300 0.005 0.000 1.226 37 P CA -1.330 61.773 63.100 0.005 0.000 0.765 37 P CB 0.255 31.958 31.700 0.005 0.000 0.835 38 P HA -0.186 nan 4.420 nan 0.000 0.226 38 P C 0.800 178.103 177.300 0.006 0.000 1.146 38 P CA 1.331 64.434 63.100 0.005 0.000 0.773 38 P CB -0.120 31.583 31.700 0.004 0.000 0.772 39 D N -1.284 119.120 120.400 0.006 0.000 2.323 39 D HA -0.111 4.530 4.640 0.001 0.000 0.209 39 D C 1.558 177.863 176.300 0.008 0.000 0.973 39 D CA 0.847 54.851 54.000 0.007 0.000 0.874 39 D CB -0.771 40.033 40.800 0.006 0.000 0.930 39 D HN 0.222 nan 8.370 nan 0.000 0.521 40 Q N -0.279 119.526 119.800 0.008 0.000 2.402 40 Q HA 0.092 4.432 4.340 0.001 0.000 0.206 40 Q C 0.288 176.294 176.000 0.010 0.000 0.919 40 Q CA 0.171 55.979 55.803 0.008 0.000 0.923 40 Q CB 0.404 29.147 28.738 0.008 0.000 1.048 40 Q HN 0.412 nan 8.270 nan 0.000 0.515 41 Q N 1.229 121.035 119.800 0.009 0.000 2.286 41 Q HA 0.251 4.591 4.340 0.001 0.000 0.257 41 Q C -0.498 175.508 176.000 0.011 0.000 0.941 41 Q CA 0.074 55.884 55.803 0.011 0.000 0.912 41 Q CB 0.849 29.592 28.738 0.008 0.000 1.192 41 Q HN -0.112 nan 8.270 nan 0.000 0.410 42 R N 2.921 123.430 120.500 0.014 0.000 2.388 42 R HA 0.436 4.776 4.340 0.001 0.000 0.314 42 R C -0.851 175.460 176.300 0.017 0.000 0.959 42 R CA -0.483 55.625 56.100 0.013 0.000 0.851 42 R CB 0.905 31.213 30.300 0.014 0.000 1.168 42 R HN 0.590 nan 8.270 nan 0.000 0.472 43 L N 4.446 125.672 121.223 0.006 0.000 2.334 43 L HA 0.590 4.930 4.340 0.001 0.000 0.277 43 L C 0.177 177.053 176.870 0.009 0.000 1.075 43 L CA -0.590 54.254 54.840 0.008 0.000 0.804 43 L CB 1.047 43.093 42.059 -0.022 0.000 1.174 43 L HN 0.412 nan 8.230 nan 0.000 0.438 44 I N 2.676 123.280 120.570 0.057 0.000 2.533 44 I HA 0.337 4.508 4.170 0.001 0.000 0.290 44 I C -1.221 174.992 176.117 0.160 0.000 1.056 44 I CA -0.427 60.917 61.300 0.073 0.000 1.057 44 I CB 2.370 40.411 38.000 0.069 0.000 1.240 44 I HN 0.335 nan 8.210 nan 0.000 0.423 45 F N 6.178 126.094 119.950 -0.058 0.000 2.507 45 F HA 0.681 5.208 4.527 0.000 0.000 0.328 45 F C 0.634 176.435 175.800 0.000 0.000 1.136 45 F CA -0.836 57.145 58.000 -0.033 0.000 0.930 45 F CB 1.647 40.584 39.000 -0.106 0.000 1.166 45 F HN 0.678 nan 8.300 nan 0.000 0.436 46 A N 4.291 126.730 122.820 -0.636 0.000 2.415 46 A HA 0.137 4.458 4.320 0.001 0.000 0.292 46 A C 1.698 179.135 177.584 -0.246 0.000 1.452 46 A CA 1.565 53.278 52.037 -0.541 0.000 0.750 46 A CB -2.081 16.407 19.000 -0.853 0.000 1.099 46 A HN 2.701 nan 8.150 nan 0.000 0.391 47 G N -1.404 107.317 108.800 -0.132 0.000 2.257 47 G HA2 -0.354 3.607 3.960 0.001 0.000 0.267 47 G HA3 -0.354 3.607 3.960 0.001 0.000 0.267 47 G C 0.263 175.141 174.900 -0.036 0.000 0.984 47 G CA 1.510 46.566 45.100 -0.074 0.000 0.626 47 G HN 1.408 nan 8.290 nan 0.000 0.540 48 K N 0.685 121.071 120.400 -0.024 0.000 2.138 48 K HA 0.489 4.810 4.320 0.001 0.000 0.263 48 K C 0.267 176.872 176.600 0.008 0.000 0.965 48 K CA -0.623 55.676 56.287 0.021 0.000 0.868 48 K CB 0.773 33.322 32.500 0.083 0.000 1.083 48 K HN 0.253 nan 8.250 nan 0.000 0.443 49 Q N 4.533 124.339 119.800 0.010 0.000 2.286 49 Q HA 0.179 4.519 4.340 0.001 0.000 0.257 49 Q C -0.793 175.178 176.000 -0.048 0.000 0.941 49 Q CA -0.481 55.316 55.803 -0.009 0.000 0.912 49 Q CB 0.732 29.475 28.738 0.009 0.000 1.192 49 Q HN 0.556 nan 8.270 nan 0.000 0.410 50 L N 3.880 125.023 121.223 -0.133 0.000 2.360 50 L HA 0.214 4.555 4.340 0.001 0.000 0.276 50 L C 0.440 177.296 176.870 -0.023 0.000 1.121 50 L CA 0.062 54.744 54.840 -0.264 0.000 0.845 50 L CB 0.603 42.447 42.059 -0.358 0.000 1.143 50 L HN 0.700 nan 8.230 nan 0.000 0.452 51 E N 3.061 123.349 120.200 0.146 0.000 2.283 51 E HA 0.085 4.436 4.350 0.001 0.000 0.278 51 E C -0.809 175.868 176.600 0.129 0.000 1.027 51 E CA -0.917 55.571 56.400 0.147 0.000 0.843 51 E CB 1.079 30.887 29.700 0.180 0.000 1.062 51 E HN 0.438 nan 8.360 nan 0.000 0.401 52 D N 2.575 123.020 120.400 0.075 0.000 2.443 52 D HA 0.166 4.807 4.640 0.001 0.000 0.239 52 D C 0.927 177.262 176.300 0.058 0.000 1.136 52 D CA 1.586 55.620 54.000 0.057 0.000 0.879 52 D CB 1.164 41.985 40.800 0.035 0.000 1.195 52 D HN 0.812 nan 8.370 nan 0.000 0.443 53 G N 1.911 110.740 108.800 0.050 0.000 2.194 53 G HA2 -0.245 3.715 3.960 0.001 0.000 0.236 53 G HA3 -0.245 3.715 3.960 0.001 0.000 0.236 53 G C 0.483 175.406 174.900 0.038 0.000 0.987 53 G CA -0.165 44.956 45.100 0.036 0.000 0.635 53 G HN 0.502 nan 8.290 nan 0.000 0.520 54 R N 0.403 120.947 120.500 0.072 0.000 2.782 54 R HA 0.702 5.043 4.340 0.001 0.000 0.258 54 R C 0.523 176.878 176.300 0.093 0.000 1.055 54 R CA 0.112 56.250 56.100 0.063 0.000 1.065 54 R CB 1.049 31.388 30.300 0.066 0.000 1.172 54 R HN 0.385 nan 8.270 nan 0.000 0.510 55 T N -2.535 112.054 114.554 0.059 0.000 2.938 55 T HA 0.325 4.676 4.350 0.001 0.000 0.285 55 T C 1.566 176.335 174.700 0.115 0.000 1.028 55 T CA -0.927 61.208 62.100 0.058 0.000 1.005 55 T CB 0.780 69.653 68.868 0.008 0.000 1.157 55 T HN 0.419 nan 8.240 nan 0.000 0.550 56 L N 0.977 122.231 121.223 0.052 0.000 2.012 56 L HA -0.106 4.234 4.340 0.001 0.000 0.210 56 L C 3.214 180.096 176.870 0.020 0.000 1.073 56 L CA 1.861 56.713 54.840 0.019 0.000 0.748 56 L CB -0.951 41.068 42.059 -0.067 0.000 0.891 56 L HN 0.949 nan 8.230 nan 0.000 0.431 57 S N -0.913 114.782 115.700 -0.009 0.000 2.400 57 S HA -0.217 4.254 4.470 0.001 0.000 0.232 57 S C 1.528 176.109 174.600 -0.031 0.000 1.025 57 S CA 1.414 59.602 58.200 -0.020 0.000 0.993 57 S CB -0.539 62.645 63.200 -0.027 0.000 0.808 57 S HN 0.369 nan 8.310 nan 0.000 0.478 58 D N 0.439 120.798 120.400 -0.067 0.000 2.265 58 D HA -0.050 4.591 4.640 0.001 0.000 0.208 58 D C 0.780 176.900 176.300 -0.300 0.000 0.977 58 D CA 1.032 54.910 54.000 -0.204 0.000 0.871 58 D CB -0.258 40.358 40.800 -0.306 0.000 0.925 58 D HN 0.629 nan 8.370 nan 0.000 0.485 59 Y N -0.282 120.004 120.300 -0.023 0.000 2.467 59 Y HA 0.174 4.725 4.550 0.002 0.000 0.250 59 Y C 0.668 176.576 175.900 0.012 0.000 1.155 59 Y CA -0.320 57.785 58.100 0.008 0.000 1.249 59 Y CB -0.041 38.399 38.460 -0.034 0.000 1.146 59 Y HN -0.098 nan 8.280 nan 0.000 0.524 60 N N 1.149 119.897 118.700 0.081 0.000 2.740 60 N HA -0.218 4.523 4.740 0.001 0.000 0.248 60 N C -0.893 174.618 175.510 0.002 0.000 1.062 60 N CA -0.081 53.002 53.050 0.056 0.000 0.704 60 N CB -0.980 37.569 38.487 0.104 0.000 0.968 60 N HN 0.250 nan 8.380 nan 0.000 0.547 61 I N 1.825 122.297 120.570 -0.164 0.000 2.352 61 I HA 0.115 4.285 4.170 0.001 0.000 0.290 61 I C 0.703 176.714 176.117 -0.178 0.000 1.036 61 I CA 0.023 61.094 61.300 -0.382 0.000 1.336 61 I CB 1.276 38.911 38.000 -0.608 0.000 1.407 61 I HN 0.206 nan 8.210 nan 0.000 0.497 62 Q N 5.093 124.829 119.800 -0.107 0.000 2.486 62 Q HA 0.395 4.735 4.340 0.001 0.000 0.274 62 Q C -0.592 175.359 176.000 -0.081 0.000 1.076 62 Q CA -1.192 54.573 55.803 -0.064 0.000 0.872 62 Q CB 1.579 30.310 28.738 -0.012 0.000 1.383 62 Q HN 0.486 nan 8.270 nan 0.000 0.478 63 K N 0.577 120.933 120.400 -0.073 0.000 2.527 63 K HA -0.084 4.237 4.320 0.001 0.000 0.278 63 K C -0.587 175.948 176.600 -0.110 0.000 0.981 63 K CA 0.514 56.736 56.287 -0.107 0.000 1.009 63 K CB 0.337 32.790 32.500 -0.077 0.000 0.895 63 K HN 0.683 nan 8.250 nan 0.000 0.493 64 E N -0.499 119.554 120.200 -0.246 0.000 3.801 64 E HA -0.196 4.155 4.350 0.001 0.000 0.319 64 E C -0.686 175.877 176.600 -0.060 0.000 0.784 64 E CA 0.800 57.043 56.400 -0.261 0.000 1.183 64 E CB -1.336 28.397 29.700 0.054 0.000 1.601 64 E HN 0.742 nan 8.360 nan 0.000 0.441 65 S N 0.403 116.060 115.700 -0.071 0.000 2.589 65 S HA 0.238 4.708 4.470 0.001 0.000 0.265 65 S C 0.290 174.972 174.600 0.137 0.000 1.342 65 S CA 0.199 58.454 58.200 0.091 0.000 1.005 65 S CB 1.106 64.326 63.200 0.035 0.000 0.909 65 S HN 0.172 nan 8.310 nan 0.000 0.555 66 T N 2.938 117.653 114.554 0.268 0.000 2.786 66 T HA 0.505 4.855 4.350 0.001 0.000 0.283 66 T C -0.466 174.361 174.700 0.212 0.000 0.992 66 T CA -0.495 61.734 62.100 0.215 0.000 0.954 66 T CB 0.336 69.303 68.868 0.164 0.000 0.934 66 T HN 0.328 nan 8.240 nan 0.000 0.440 67 L N 2.842 124.122 121.223 0.096 0.000 2.334 67 L HA 0.604 4.944 4.340 0.001 0.000 0.272 67 L C -0.176 176.665 176.870 -0.048 0.000 1.020 67 L CA -1.129 53.773 54.840 0.104 0.000 0.812 67 L CB 1.103 43.193 42.059 0.051 0.000 1.264 67 L HN 0.631 nan 8.230 nan 0.000 0.439 68 H N 1.151 120.265 119.070 0.073 0.000 2.472 68 H HA 0.474 5.030 4.556 0.000 0.000 0.338 68 H C -0.883 174.462 175.328 0.029 0.000 1.133 68 H CA -0.519 55.556 56.048 0.045 0.000 1.216 68 H CB 2.054 31.834 29.762 0.029 0.000 1.497 68 H HN 0.256 nan 8.280 nan 0.000 0.500 69 L N 4.254 125.555 121.223 0.131 0.000 2.265 69 L HA 0.413 4.753 4.340 0.001 0.000 0.289 69 L C -1.199 175.718 176.870 0.078 0.000 1.033 69 L CA -0.360 54.526 54.840 0.077 0.000 0.814 69 L CB 0.551 42.637 42.059 0.045 0.000 1.203 69 L HN 0.411 nan 8.230 nan 0.000 0.423 70 V N 5.708 125.656 119.914 0.056 0.000 2.769 70 V HA 0.573 4.693 4.120 0.001 0.000 0.312 70 V C -0.415 175.695 176.094 0.026 0.000 1.058 70 V CA -0.720 61.602 62.300 0.037 0.000 0.952 70 V CB 1.939 33.778 31.823 0.027 0.000 1.019 70 V HN 0.558 nan 8.190 nan 0.000 0.445 71 L N 2.941 124.176 121.223 0.019 0.000 2.362 71 L HA 0.598 4.938 4.340 0.001 0.000 0.271 71 L C 0.058 176.935 176.870 0.011 0.000 1.002 71 L CA -0.360 54.489 54.840 0.015 0.000 0.818 71 L CB 1.643 43.711 42.059 0.014 0.000 1.298 71 L HN 0.532 nan 8.230 nan 0.000 0.420 72 R N 3.053 123.559 120.500 0.010 0.000 2.755 72 R HA 0.469 4.810 4.340 0.001 0.000 0.268 72 R C -0.115 176.190 176.300 0.007 0.000 1.295 72 R CA -0.455 55.650 56.100 0.008 0.000 1.379 72 R CB -0.070 30.235 30.300 0.008 0.000 1.170 72 R HN 0.627 nan 8.270 nan 0.000 0.584 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.341 4.340 0.001 0.000 0.249 73 L CA 0.000 54.843 54.840 0.006 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