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 2wwz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.223 176.300 -0.128 0.000 0.000 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.082 0.000 0.000 2 Q N 5.641 125.338 119.800 -0.170 0.000 2.278 2 Q HA 0.734 5.074 4.340 -0.000 0.000 0.257 2 Q C -1.357 174.397 176.000 -0.412 0.000 0.928 2 Q CA -0.610 55.024 55.803 -0.283 0.000 0.932 2 Q CB 1.022 29.583 28.738 -0.296 0.000 1.221 2 Q HN 0.691 nan 8.270 nan 0.000 0.434 3 I N -0.220 120.090 120.570 -0.434 0.000 2.846 3 I HA 0.614 4.784 4.170 -0.000 0.000 0.307 3 I C -1.285 174.494 176.117 -0.563 0.000 1.053 3 I CA -1.250 59.773 61.300 -0.462 0.000 1.050 3 I CB 1.683 39.544 38.000 -0.231 0.000 1.239 3 I HN 0.407 nan 8.210 nan 0.000 0.439 4 F N 2.731 122.653 119.950 -0.046 0.000 2.450 4 F HA 0.673 5.200 4.527 0.001 0.000 0.332 4 F C -0.195 175.558 175.800 -0.080 0.000 1.093 4 F CA -1.038 56.930 58.000 -0.054 0.000 1.003 4 F CB 2.108 41.079 39.000 -0.048 0.000 1.151 4 F HN 0.101 nan 8.300 nan 0.000 0.474 5 V N 2.773 122.744 119.914 0.095 0.000 2.376 5 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 5 V C -0.501 175.578 176.094 -0.025 0.000 1.015 5 V CA -0.911 61.389 62.300 -0.001 0.000 0.834 5 V CB 1.488 33.308 31.823 -0.005 0.000 1.001 5 V HN 0.560 nan 8.190 nan 0.000 0.428 6 K N 3.882 124.202 120.400 -0.134 0.000 2.211 6 K HA 0.590 4.910 4.320 -0.000 0.000 0.275 6 K C 0.355 176.934 176.600 -0.035 0.000 1.024 6 K CA -0.130 56.084 56.287 -0.122 0.000 0.887 6 K CB 1.245 33.581 32.500 -0.274 0.000 1.084 6 K HN 0.854 nan 8.250 nan 0.000 0.463 7 T N 0.936 115.496 114.554 0.010 0.000 2.824 7 T HA 0.234 4.584 4.350 -0.000 0.000 0.277 7 T C 1.402 176.138 174.700 0.061 0.000 0.975 7 T CA -0.702 61.420 62.100 0.036 0.000 0.966 7 T CB 0.507 69.390 68.868 0.024 0.000 1.054 7 T HN 0.535 nan 8.240 nan 0.000 0.533 8 L N 0.757 122.014 121.223 0.056 0.000 2.265 8 L HA -0.001 4.339 4.340 -0.000 0.000 0.215 8 L C 2.685 179.577 176.870 0.037 0.000 1.117 8 L CA 1.475 56.347 54.840 0.052 0.000 0.782 8 L CB -0.615 41.466 42.059 0.037 0.000 0.914 8 L HN 1.004 nan 8.230 nan 0.000 0.441 9 T N -4.343 110.228 114.554 0.029 0.000 3.122 9 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 9 T C 1.292 176.002 174.700 0.017 0.000 1.067 9 T CA 0.358 62.469 62.100 0.019 0.000 0.966 9 T CB 0.641 69.517 68.868 0.014 0.000 1.002 9 T HN 0.419 nan 8.240 nan 0.000 0.542 10 G N 1.488 110.301 108.800 0.022 0.000 2.157 10 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.239 10 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.239 10 G C -0.089 174.813 174.900 0.004 0.000 0.982 10 G CA 0.097 45.206 45.100 0.015 0.000 0.650 10 G HN 0.860 nan 8.290 nan 0.000 0.527 11 K N 1.023 121.427 120.400 0.006 0.000 2.249 11 K HA 0.517 4.837 4.320 -0.000 0.000 0.280 11 K C -0.516 176.083 176.600 -0.001 0.000 1.033 11 K CA 0.025 56.313 56.287 0.003 0.000 0.946 11 K CB 0.462 32.967 32.500 0.008 0.000 1.005 11 K HN 0.004 nan 8.250 nan 0.000 0.469 12 T N 5.949 120.502 114.554 -0.002 0.000 2.853 12 T HA 0.222 4.572 4.350 -0.000 0.000 0.317 12 T C -0.035 174.703 174.700 0.064 0.000 1.059 12 T CA -0.558 61.549 62.100 0.013 0.000 0.954 12 T CB -0.031 68.811 68.868 -0.042 0.000 0.994 12 T HN 0.608 nan 8.240 nan 0.000 0.479 13 I N 2.916 123.526 120.570 0.066 0.000 2.428 13 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 13 I C -0.397 175.783 176.117 0.104 0.000 1.019 13 I CA -0.102 61.237 61.300 0.066 0.000 1.351 13 I CB 0.922 38.940 38.000 0.030 0.000 1.412 13 I HN 0.377 nan 8.210 nan 0.000 0.513 14 T N 8.536 123.143 114.554 0.088 0.000 2.758 14 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 14 T C -0.179 174.496 174.700 -0.040 0.000 0.981 14 T CA -0.398 61.727 62.100 0.043 0.000 0.965 14 T CB 0.845 69.773 68.868 0.099 0.000 0.927 14 T HN 0.412 nan 8.240 nan 0.000 0.448 15 L N 2.569 123.729 121.223 -0.105 0.000 2.342 15 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 15 L C 0.016 176.815 176.870 -0.118 0.000 1.008 15 L CA -1.088 53.698 54.840 -0.091 0.000 0.818 15 L CB 2.100 44.110 42.059 -0.081 0.000 1.296 15 L HN 0.474 nan 8.230 nan 0.000 0.427 16 E N 2.180 122.330 120.200 -0.083 0.000 2.115 16 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 16 E C -1.016 175.542 176.600 -0.070 0.000 0.987 16 E CA -0.377 55.975 56.400 -0.081 0.000 0.797 16 E CB 1.259 30.925 29.700 -0.058 0.000 1.086 16 E HN 0.348 nan 8.360 nan 0.000 0.397 17 V N 0.903 120.770 119.914 -0.078 0.000 3.156 17 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 17 V C -0.713 175.345 176.094 -0.059 0.000 1.234 17 V CA -1.124 61.137 62.300 -0.065 0.000 1.065 17 V CB 1.871 33.649 31.823 -0.075 0.000 1.088 17 V HN 0.560 nan 8.190 nan 0.000 0.451 18 E N 0.476 120.647 120.200 -0.048 0.000 2.227 18 E HA 0.634 4.984 4.350 -0.000 0.000 0.268 18 E C -2.384 174.191 176.600 -0.042 0.000 0.907 18 E CA -2.274 54.101 56.400 -0.042 0.000 0.786 18 E CB 2.437 32.119 29.700 -0.031 0.000 1.191 18 E HN 0.466 nan 8.360 nan 0.000 0.411 19 P HA -0.134 nan 4.420 nan 0.000 0.221 19 P C 0.492 177.776 177.300 -0.027 0.000 1.145 19 P CA 1.346 64.424 63.100 -0.037 0.000 0.795 19 P CB 0.207 31.888 31.700 -0.031 0.000 0.775 20 S N -2.944 112.742 115.700 -0.024 0.000 2.593 20 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 20 S C 0.651 175.242 174.600 -0.015 0.000 0.966 20 S CA -0.193 57.995 58.200 -0.019 0.000 0.914 20 S CB -0.761 62.428 63.200 -0.018 0.000 0.776 20 S HN 0.010 nan 8.310 nan 0.000 0.523 21 D N 3.971 124.361 120.400 -0.018 0.000 2.455 21 D HA 0.177 4.817 4.640 -0.000 0.000 0.241 21 D C 0.704 177.004 176.300 -0.000 0.000 1.138 21 D CA 0.569 54.562 54.000 -0.013 0.000 0.877 21 D CB 1.242 42.029 40.800 -0.021 0.000 1.187 21 D HN 0.488 nan 8.370 nan 0.000 0.451 22 T N -0.457 114.100 114.554 0.005 0.000 2.828 22 T HA 0.126 4.476 4.350 -0.000 0.000 0.290 22 T C 1.873 176.590 174.700 0.027 0.000 1.019 22 T CA -0.904 61.209 62.100 0.022 0.000 1.031 22 T CB 0.784 69.663 68.868 0.018 0.000 1.001 22 T HN 0.125 nan 8.240 nan 0.000 0.531 23 I N 0.675 121.277 120.570 0.054 0.000 2.264 23 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 23 I C 2.577 178.706 176.117 0.020 0.000 1.111 23 I CA 1.616 62.941 61.300 0.041 0.000 1.382 23 I CB -1.448 36.594 38.000 0.070 0.000 1.060 23 I HN 0.947 nan 8.210 nan 0.000 0.418 24 E N 1.052 121.266 120.200 0.023 0.000 2.085 24 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 24 E C 1.997 178.600 176.600 0.006 0.000 0.994 24 E CA 1.672 58.081 56.400 0.014 0.000 0.801 24 E CB -0.077 29.632 29.700 0.015 0.000 0.743 24 E HN 0.363 nan 8.360 nan 0.000 0.453 25 N N -0.076 118.626 118.700 0.004 0.000 2.188 25 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 25 N C 1.731 177.236 175.510 -0.009 0.000 1.018 25 N CA 1.085 54.133 53.050 -0.004 0.000 0.858 25 N CB -0.005 38.479 38.487 -0.006 0.000 0.989 25 N HN 0.045 nan 8.380 nan 0.000 0.426 26 V N 0.880 120.788 119.914 -0.011 0.000 2.358 26 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 26 V C 2.146 178.231 176.094 -0.015 0.000 1.047 26 V CA 1.503 63.791 62.300 -0.020 0.000 1.035 26 V CB -0.395 31.412 31.823 -0.027 0.000 0.658 26 V HN 0.335 nan 8.190 nan 0.000 0.452 27 K N 0.412 120.807 120.400 -0.008 0.000 2.097 27 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 27 K C 2.310 178.907 176.600 -0.004 0.000 1.049 27 K CA 1.455 57.739 56.287 -0.005 0.000 0.933 27 K CB -0.423 32.077 32.500 0.001 0.000 0.717 27 K HN 0.476 nan 8.250 nan 0.000 0.442 28 A N 1.885 124.702 122.820 -0.004 0.000 1.933 28 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 28 A C 1.873 179.453 177.584 -0.007 0.000 1.175 28 A CA 1.512 53.547 52.037 -0.005 0.000 0.628 28 A CB -0.266 18.732 19.000 -0.004 0.000 0.814 28 A HN 0.192 nan 8.150 nan 0.000 0.444 29 K N -0.501 119.892 120.400 -0.011 0.000 2.097 29 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 29 K C 1.724 178.316 176.600 -0.013 0.000 1.050 29 K CA 1.383 57.661 56.287 -0.015 0.000 0.938 29 K CB -0.316 32.171 32.500 -0.022 0.000 0.718 29 K HN 0.530 nan 8.250 nan 0.000 0.442 30 I N 1.157 121.720 120.570 -0.011 0.000 2.315 30 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 30 I C 2.797 178.912 176.117 -0.004 0.000 1.117 30 I CA 1.165 62.461 61.300 -0.008 0.000 1.404 30 I CB -0.193 37.803 38.000 -0.006 0.000 1.071 30 I HN 0.279 nan 8.210 nan 0.000 0.419 31 Q N 1.012 120.811 119.800 -0.003 0.000 2.050 31 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 31 Q C 1.708 177.706 176.000 -0.002 0.000 0.980 31 Q CA 2.031 57.834 55.803 -0.001 0.000 0.840 31 Q CB 0.053 28.790 28.738 -0.001 0.000 0.898 31 Q HN 0.401 nan 8.270 nan 0.000 0.424 32 D N 0.237 120.634 120.400 -0.004 0.000 2.117 32 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 32 D C 1.661 177.958 176.300 -0.004 0.000 0.987 32 D CA 1.311 55.309 54.000 -0.004 0.000 0.829 32 D CB -0.085 40.712 40.800 -0.006 0.000 0.961 32 D HN 0.268 nan 8.370 nan 0.000 0.460 33 K N 0.087 120.485 120.400 -0.004 0.000 2.076 33 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 33 K C 1.338 177.938 176.600 0.000 0.000 1.051 33 K CA 0.905 57.191 56.287 -0.003 0.000 0.949 33 K CB 0.402 32.899 32.500 -0.005 0.000 0.726 33 K HN -0.080 nan 8.250 nan 0.000 0.443 34 E N -1.307 118.894 120.200 0.001 0.000 2.473 34 E HA 0.098 4.448 4.350 -0.000 0.000 0.204 34 E C 0.803 177.405 176.600 0.003 0.000 0.994 34 E CA 0.722 57.124 56.400 0.003 0.000 0.945 34 E CB 1.396 31.099 29.700 0.004 0.000 0.990 34 E HN 0.525 nan 8.360 nan 0.000 0.493 35 G N 1.784 110.585 108.800 0.002 0.000 2.157 35 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 35 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 35 G C 0.236 175.138 174.900 0.003 0.000 0.979 35 G CA -0.017 45.085 45.100 0.002 0.000 0.650 35 G HN 0.157 nan 8.290 nan 0.000 0.529 36 I N 1.666 122.238 120.570 0.003 0.000 2.337 36 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 36 I C -1.935 174.184 176.117 0.003 0.000 1.046 36 I CA -2.768 58.535 61.300 0.004 0.000 1.324 36 I CB 0.584 38.587 38.000 0.005 0.000 1.409 36 I HN -0.143 nan 8.210 nan 0.000 0.494 37 P HA 0.115 nan 4.420 nan 0.000 0.265 37 P C -1.938 175.364 177.300 0.004 0.000 1.193 37 P CA -0.917 62.185 63.100 0.003 0.000 0.765 37 P CB 0.154 31.856 31.700 0.004 0.000 0.823 38 P HA -0.202 nan 4.420 nan 0.000 0.218 38 P C 0.828 178.132 177.300 0.006 0.000 1.148 38 P CA 1.509 64.611 63.100 0.004 0.000 0.822 38 P CB -0.244 31.459 31.700 0.004 0.000 0.784 39 D N -0.950 119.453 120.400 0.006 0.000 2.378 39 D HA -0.168 4.472 4.640 -0.000 0.000 0.222 39 D C 1.455 177.759 176.300 0.007 0.000 0.980 39 D CA 1.007 55.011 54.000 0.007 0.000 0.907 39 D CB -1.005 39.799 40.800 0.006 0.000 0.899 39 D HN 0.260 nan 8.370 nan 0.000 0.527 40 Q N -0.678 119.126 119.800 0.007 0.000 2.319 40 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 40 Q C 0.071 176.077 176.000 0.009 0.000 0.896 40 Q CA 0.037 55.844 55.803 0.008 0.000 0.942 40 Q CB 0.469 29.211 28.738 0.007 0.000 1.083 40 Q HN 0.427 nan 8.270 nan 0.000 0.510 41 Q N 0.952 120.757 119.800 0.009 0.000 2.257 41 Q HA 0.433 4.773 4.340 -0.000 0.000 0.255 41 Q C -0.740 175.266 176.000 0.010 0.000 0.920 41 Q CA -0.180 55.628 55.803 0.010 0.000 0.927 41 Q CB 1.440 30.182 28.738 0.007 0.000 1.229 41 Q HN 0.009 nan 8.270 nan 0.000 0.433 42 R N 2.274 122.782 120.500 0.013 0.000 2.439 42 R HA 0.499 4.839 4.340 -0.000 0.000 0.310 42 R C -0.964 175.346 176.300 0.017 0.000 0.955 42 R CA -0.495 55.612 56.100 0.013 0.000 0.853 42 R CB 1.333 31.641 30.300 0.014 0.000 1.171 42 R HN 0.422 nan 8.270 nan 0.000 0.449 43 L N 4.322 125.549 121.223 0.006 0.000 2.317 43 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 43 L C -0.421 176.452 176.870 0.006 0.000 1.024 43 L CA -0.893 53.953 54.840 0.009 0.000 0.810 43 L CB 1.333 43.381 42.059 -0.018 0.000 1.240 43 L HN 0.413 nan 8.230 nan 0.000 0.427 44 I N 3.088 123.696 120.570 0.064 0.000 2.545 44 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 44 I C -0.958 175.276 176.117 0.196 0.000 1.040 44 I CA -0.470 60.876 61.300 0.077 0.000 1.068 44 I CB 1.916 39.956 38.000 0.067 0.000 1.251 44 I HN 0.399 nan 8.210 nan 0.000 0.424 45 F N 4.368 124.287 119.950 -0.052 0.000 2.588 45 F HA 0.631 5.158 4.527 -0.000 0.000 0.314 45 F C 0.496 176.286 175.800 -0.016 0.000 1.134 45 F CA -0.307 57.686 58.000 -0.012 0.000 0.961 45 F CB 1.844 40.806 39.000 -0.062 0.000 1.239 45 F HN 0.719 nan 8.300 nan 0.000 0.448 46 A N 3.520 125.907 122.820 -0.722 0.000 2.783 46 A HA 0.168 4.488 4.320 -0.000 0.000 0.292 46 A C 1.664 179.116 177.584 -0.220 0.000 1.495 46 A CA 1.651 53.372 52.037 -0.527 0.000 0.787 46 A CB -2.200 16.474 19.000 -0.542 0.000 1.017 46 A HN 2.790 nan 8.150 nan 0.000 0.516 47 G N -2.451 106.248 108.800 -0.168 0.000 2.179 47 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 47 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 47 G C 0.010 174.875 174.900 -0.059 0.000 0.977 47 G CA 1.023 46.059 45.100 -0.105 0.000 0.641 47 G HN 1.221 nan 8.290 nan 0.000 0.533 48 K N 0.187 120.563 120.400 -0.041 0.000 2.318 48 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 48 K C -0.080 176.505 176.600 -0.024 0.000 0.942 48 K CA -0.826 55.455 56.287 -0.012 0.000 0.808 48 K CB 1.876 34.392 32.500 0.026 0.000 1.189 48 K HN 0.352 nan 8.250 nan 0.000 0.428 49 Q N 2.442 122.232 119.800 -0.016 0.000 2.304 49 Q HA 0.237 4.577 4.340 -0.000 0.000 0.260 49 Q C -0.682 175.275 176.000 -0.071 0.000 0.965 49 Q CA -0.298 55.487 55.803 -0.029 0.000 0.898 49 Q CB 0.562 29.297 28.738 -0.004 0.000 1.196 49 Q HN 0.439 nan 8.270 nan 0.000 0.402 50 L N 3.229 124.362 121.223 -0.150 0.000 2.350 50 L HA 0.338 4.678 4.340 -0.000 0.000 0.275 50 L C 0.146 177.006 176.870 -0.017 0.000 1.099 50 L CA -0.621 54.053 54.840 -0.277 0.000 0.808 50 L CB 0.943 42.738 42.059 -0.440 0.000 1.149 50 L HN 0.573 nan 8.230 nan 0.000 0.442 51 E N 1.154 121.448 120.200 0.156 0.000 2.204 51 E HA 0.105 4.455 4.350 -0.000 0.000 0.276 51 E C -0.000 176.680 176.600 0.134 0.000 0.974 51 E CA -0.503 55.983 56.400 0.145 0.000 0.815 51 E CB 1.703 31.502 29.700 0.164 0.000 1.119 51 E HN 0.455 nan 8.360 nan 0.000 0.393 52 D N 2.309 122.755 120.400 0.077 0.000 2.149 52 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 52 D C 1.574 177.909 176.300 0.059 0.000 1.001 52 D CA 1.686 55.721 54.000 0.058 0.000 0.849 52 D CB 0.003 40.825 40.800 0.037 0.000 0.939 52 D HN 0.685 nan 8.370 nan 0.000 0.449 53 G N -0.236 108.597 108.800 0.056 0.000 2.813 53 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.209 53 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.209 53 G C 0.832 175.752 174.900 0.032 0.000 1.150 53 G CA -0.135 44.986 45.100 0.036 0.000 0.785 53 G HN 0.036 nan 8.290 nan 0.000 0.535 54 R N 0.606 121.145 120.500 0.064 0.000 2.577 54 R HA 0.418 4.758 4.340 -0.000 0.000 0.269 54 R C 0.530 176.865 176.300 0.059 0.000 1.084 54 R CA -0.147 55.968 56.100 0.025 0.000 1.163 54 R CB 0.202 30.496 30.300 -0.009 0.000 1.100 54 R HN 0.211 nan 8.270 nan 0.000 0.547 55 T N -2.613 111.942 114.554 0.002 0.000 2.944 55 T HA 0.340 4.690 4.350 -0.000 0.000 0.284 55 T C 1.769 176.515 174.700 0.077 0.000 1.010 55 T CA -0.895 61.221 62.100 0.026 0.000 1.025 55 T CB 0.820 69.681 68.868 -0.012 0.000 1.079 55 T HN 0.407 nan 8.240 nan 0.000 0.516 56 L N 0.897 122.154 121.223 0.057 0.000 2.081 56 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 56 L C 3.108 179.994 176.870 0.028 0.000 1.080 56 L CA 1.645 56.512 54.840 0.045 0.000 0.754 56 L CB -0.770 41.266 42.059 -0.038 0.000 0.893 56 L HN 0.881 nan 8.230 nan 0.000 0.433 57 S N -0.421 115.275 115.700 -0.007 0.000 2.399 57 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 57 S C 1.596 176.173 174.600 -0.039 0.000 1.022 57 S CA 1.405 59.593 58.200 -0.020 0.000 0.983 57 S CB -0.243 62.941 63.200 -0.026 0.000 0.803 57 S HN 0.406 nan 8.310 nan 0.000 0.480 58 D N -0.096 120.245 120.400 -0.098 0.000 2.221 58 D HA -0.077 4.563 4.640 -0.000 0.000 0.204 58 D C 0.721 176.847 176.300 -0.289 0.000 0.982 58 D CA 1.121 54.979 54.000 -0.236 0.000 0.857 58 D CB -0.193 40.368 40.800 -0.397 0.000 0.934 58 D HN 0.625 nan 8.370 nan 0.000 0.475 59 Y N -0.190 120.115 120.300 0.010 0.000 2.485 59 Y HA 0.171 4.721 4.550 -0.000 0.000 0.260 59 Y C 0.643 176.588 175.900 0.075 0.000 1.173 59 Y CA -0.310 57.825 58.100 0.058 0.000 1.252 59 Y CB -0.144 38.349 38.460 0.056 0.000 1.123 59 Y HN -0.111 nan 8.280 nan 0.000 0.524 60 N N 1.026 119.800 118.700 0.124 0.000 2.754 60 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 60 N C -0.730 174.812 175.510 0.054 0.000 1.093 60 N CA -0.146 52.963 53.050 0.098 0.000 0.699 60 N CB -0.856 37.717 38.487 0.142 0.000 1.016 60 N HN 0.284 nan 8.380 nan 0.000 0.552 61 I N 1.663 122.183 120.570 -0.083 0.000 2.371 61 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 61 I C 0.842 176.878 176.117 -0.134 0.000 1.028 61 I CA 0.096 61.225 61.300 -0.285 0.000 1.345 61 I CB 1.147 38.869 38.000 -0.463 0.000 1.407 61 I HN 0.211 nan 8.210 nan 0.000 0.501 62 Q N 5.531 125.273 119.800 -0.096 0.000 3.022 62 Q HA 0.399 4.739 4.340 -0.000 0.000 0.313 62 Q C -0.624 175.342 176.000 -0.056 0.000 1.018 62 Q CA -1.256 54.517 55.803 -0.050 0.000 0.799 62 Q CB 0.957 29.693 28.738 -0.004 0.000 1.498 62 Q HN 0.362 nan 8.270 nan 0.000 0.494 63 K N 0.590 120.965 120.400 -0.042 0.000 2.476 63 K HA -0.197 4.123 4.320 -0.000 0.000 0.273 63 K C -0.645 175.938 176.600 -0.027 0.000 1.056 63 K CA 1.468 57.725 56.287 -0.050 0.000 1.150 63 K CB -0.151 32.335 32.500 -0.023 0.000 0.838 63 K HN 0.759 nan 8.250 nan 0.000 0.486 64 E N 0.898 121.041 120.200 -0.095 0.000 3.286 64 E HA -0.206 4.144 4.350 -0.000 0.000 0.292 64 E C -0.803 175.890 176.600 0.155 0.000 0.928 64 E CA 0.688 57.081 56.400 -0.011 0.000 0.982 64 E CB -1.161 28.645 29.700 0.176 0.000 1.500 64 E HN 0.638 nan 8.360 nan 0.000 0.441 65 S N 0.510 116.244 115.700 0.056 0.000 2.573 65 S HA 0.189 4.659 4.470 -0.000 0.000 0.277 65 S C 0.314 175.026 174.600 0.187 0.000 1.346 65 S CA 0.112 58.389 58.200 0.129 0.000 1.034 65 S CB 1.105 64.272 63.200 -0.054 0.000 0.879 65 S HN 0.157 nan 8.310 nan 0.000 0.528 66 T N 3.912 118.639 114.554 0.289 0.000 2.758 66 T HA 0.479 4.829 4.350 -0.000 0.000 0.285 66 T C -0.547 174.286 174.700 0.221 0.000 0.981 66 T CA -0.546 61.685 62.100 0.219 0.000 0.965 66 T CB 0.444 69.399 68.868 0.146 0.000 0.927 66 T HN 0.150 nan 8.240 nan 0.000 0.448 67 L N 3.048 124.316 121.223 0.075 0.000 2.358 67 L HA 0.477 4.817 4.340 -0.000 0.000 0.268 67 L C 0.507 177.312 176.870 -0.110 0.000 1.032 67 L CA -0.610 54.298 54.840 0.112 0.000 0.805 67 L CB 0.734 42.811 42.059 0.030 0.000 1.253 67 L HN 0.605 nan 8.230 nan 0.000 0.452 68 H N 1.665 120.791 119.070 0.094 0.000 2.489 68 H HA 0.463 5.019 4.556 -0.001 0.000 0.343 68 H C -1.138 174.210 175.328 0.033 0.000 1.086 68 H CA -0.813 55.268 56.048 0.055 0.000 1.198 68 H CB 2.516 32.302 29.762 0.041 0.000 1.490 68 H HN 0.276 nan 8.280 nan 0.000 0.504 69 L N 4.088 125.371 121.223 0.100 0.000 2.287 69 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 69 L C -1.128 175.779 176.870 0.061 0.000 1.022 69 L CA -0.521 54.355 54.840 0.060 0.000 0.814 69 L CB 1.116 43.193 42.059 0.030 0.000 1.217 69 L HN 0.305 nan 8.230 nan 0.000 0.420 70 V N 6.123 126.066 119.914 0.048 0.000 2.555 70 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 70 V C 0.022 176.130 176.094 0.024 0.000 1.038 70 V CA -0.684 61.637 62.300 0.036 0.000 0.887 70 V CB 1.810 33.651 31.823 0.031 0.000 0.991 70 V HN 0.623 nan 8.190 nan 0.000 0.434 71 L N 4.158 125.393 121.223 0.019 0.000 2.343 71 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 71 L C 0.726 177.603 176.870 0.012 0.000 1.056 71 L CA -0.674 54.174 54.840 0.014 0.000 0.804 71 L CB 1.432 43.499 42.059 0.013 0.000 1.203 71 L HN 0.609 nan 8.230 nan 0.000 0.440 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.305 30.300 0.008 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535