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 2wx1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTXXG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.230 176.300 -0.117 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.075 0.000 0.000 2 Q N 5.378 125.085 119.800 -0.155 0.000 2.293 2 Q HA 0.833 4.703 4.340 -0.784 0.000 0.261 2 Q C -1.438 174.322 176.000 -0.399 0.000 0.960 2 Q CA -0.672 54.981 55.803 -0.251 0.000 0.882 2 Q CB 1.495 30.090 28.738 -0.240 0.000 1.275 2 Q HN 0.694 nan 8.270 nan 0.000 0.445 3 I N -0.893 119.386 120.570 -0.485 0.000 3.264 3 I HA 0.665 4.365 4.170 -0.784 0.000 0.315 3 I C -1.372 174.318 176.117 -0.711 0.000 1.154 3 I CA -1.328 59.640 61.300 -0.553 0.000 0.962 3 I CB 1.908 39.749 38.000 -0.264 0.000 1.265 3 I HN 0.488 nan 8.210 nan 0.000 0.463 4 F N 1.105 121.029 119.950 -0.044 0.000 2.579 4 F HA 0.757 4.812 4.527 -0.787 0.000 0.324 4 F C -0.430 175.323 175.800 -0.078 0.000 1.058 4 F CA -1.117 56.851 58.000 -0.053 0.000 0.944 4 F CB 2.277 41.248 39.000 -0.048 0.000 1.245 4 F HN 0.082 nan 8.300 nan 0.000 0.477 5 V N 1.581 121.566 119.914 0.117 0.000 2.445 5 V HA 0.434 4.084 4.120 -0.784 0.000 0.283 5 V C -0.286 175.797 176.094 -0.018 0.000 1.014 5 V CA -1.217 61.088 62.300 0.008 0.000 0.852 5 V CB 1.069 32.894 31.823 0.003 0.000 1.021 5 V HN 0.754 nan 8.190 nan 0.000 0.435 6 K N 2.262 122.591 120.400 -0.118 0.000 2.315 6 K HA 0.555 4.405 4.320 -0.784 0.000 0.291 6 K C 0.468 177.079 176.600 0.019 0.000 1.074 6 K CA -0.053 56.191 56.287 -0.072 0.000 0.936 6 K CB 0.039 32.451 32.500 -0.147 0.000 1.049 6 K HN 0.715 nan 8.250 nan 0.000 0.471 11 K N 0.452 120.859 120.400 0.011 0.000 2.187 11 K HA 0.713 4.563 4.320 -0.784 0.000 0.247 11 K C 0.027 176.633 176.600 0.010 0.000 1.019 11 K CA 0.737 57.029 56.287 0.008 0.000 0.893 11 K CB -0.000 32.506 32.500 0.010 0.000 1.025 11 K HN 0.304 nan 8.250 nan 0.000 0.500 12 T N 0.764 115.324 114.554 0.010 0.000 2.886 12 T HA 0.583 4.463 4.350 -0.784 0.000 0.292 12 T C -0.198 174.532 174.700 0.050 0.000 1.012 12 T CA -0.326 61.786 62.100 0.021 0.000 0.982 12 T CB 0.363 69.226 68.868 -0.008 0.000 1.018 12 T HN 0.700 nan 8.240 nan 0.000 0.451 13 I N -0.436 120.176 120.570 0.070 0.000 2.530 13 I HA 0.731 4.431 4.170 -0.784 0.000 0.297 13 I C -0.516 175.670 176.117 0.114 0.000 1.011 13 I CA -0.783 60.560 61.300 0.072 0.000 1.107 13 I CB 2.073 40.094 38.000 0.035 0.000 1.285 13 I HN 0.354 nan 8.210 nan 0.000 0.436 14 T N 6.862 121.470 114.554 0.091 0.000 2.767 14 T HA 0.598 4.478 4.350 -0.784 0.000 0.284 14 T C -0.202 174.472 174.700 -0.044 0.000 0.973 14 T CA -0.369 61.756 62.100 0.041 0.000 0.996 14 T CB 0.996 69.908 68.868 0.075 0.000 0.927 14 T HN 0.375 nan 8.240 nan 0.000 0.456 15 L N 2.810 123.963 121.223 -0.117 0.000 2.346 15 L HA 0.585 4.454 4.340 -0.784 0.000 0.276 15 L C -0.041 176.751 176.870 -0.129 0.000 1.006 15 L CA -1.021 53.758 54.840 -0.101 0.000 0.817 15 L CB 2.031 44.037 42.059 -0.089 0.000 1.272 15 L HN 0.493 nan 8.230 nan 0.000 0.421 16 E N 2.952 123.098 120.200 -0.090 0.000 2.073 16 E HA 0.489 4.369 4.350 -0.784 0.000 0.269 16 E C -1.046 175.511 176.600 -0.071 0.000 0.917 16 E CA -0.497 55.851 56.400 -0.086 0.000 0.757 16 E CB 1.130 30.792 29.700 -0.063 0.000 1.111 16 E HN 0.358 nan 8.360 nan 0.000 0.410 17 V N -0.374 119.492 119.914 -0.079 0.000 3.156 17 V HA 0.946 4.595 4.120 -0.784 0.000 0.311 17 V C 0.096 176.156 176.094 -0.058 0.000 1.208 17 V CA -0.601 61.661 62.300 -0.064 0.000 1.063 17 V CB 0.906 32.688 31.823 -0.069 0.000 1.098 17 V HN 0.577 nan 8.190 nan 0.000 0.452 18 E N 0.076 120.248 120.200 -0.046 0.000 2.349 18 E HA 0.536 4.416 4.350 -0.784 0.000 0.265 18 E C -2.237 174.338 176.600 -0.042 0.000 1.064 18 E CA -1.522 54.854 56.400 -0.039 0.000 0.886 18 E CB 0.228 29.911 29.700 -0.029 0.000 1.036 18 E HN 0.804 nan 8.360 nan 0.000 0.413 19 P HA -0.017 nan 4.420 nan 0.000 0.226 19 P C 0.729 178.010 177.300 -0.031 0.000 1.146 19 P CA 2.078 65.156 63.100 -0.037 0.000 0.773 19 P CB 0.469 32.153 31.700 -0.028 0.000 0.772 20 S N -1.745 113.940 115.700 -0.025 0.000 2.937 20 S HA 0.152 4.152 4.470 -0.784 0.000 0.252 20 S C 0.326 174.918 174.600 -0.015 0.000 1.022 20 S CA -0.384 57.806 58.200 -0.018 0.000 1.079 20 S CB -0.254 62.938 63.200 -0.015 0.000 1.035 20 S HN -0.113 nan 8.310 nan 0.000 0.594 21 D N 3.701 124.088 120.400 -0.022 0.000 2.488 21 D HA 0.238 4.408 4.640 -0.784 0.000 0.238 21 D C 1.111 177.405 176.300 -0.009 0.000 1.138 21 D CA 0.597 54.586 54.000 -0.019 0.000 0.873 21 D CB 1.229 42.011 40.800 -0.030 0.000 1.183 21 D HN 0.491 nan 8.370 nan 0.000 0.458 22 T N -0.381 114.172 114.554 -0.001 0.000 2.802 22 T HA 0.075 3.955 4.350 -0.784 0.000 0.305 22 T C 1.801 176.506 174.700 0.007 0.000 1.053 22 T CA -0.837 61.271 62.100 0.013 0.000 1.058 22 T CB 0.650 69.526 68.868 0.013 0.000 0.988 22 T HN 0.158 nan 8.240 nan 0.000 0.539 23 I N 1.197 121.781 120.570 0.023 0.000 2.361 23 I HA -0.080 3.620 4.170 -0.784 0.000 0.251 23 I C 3.086 179.199 176.117 -0.006 0.000 1.133 23 I CA 1.920 63.220 61.300 -0.000 0.000 1.413 23 I CB -2.293 35.713 38.000 0.010 0.000 1.073 23 I HN 1.000 nan 8.210 nan 0.000 0.424 24 E N 1.376 121.579 120.200 0.004 0.000 2.072 24 E HA -0.217 3.662 4.350 -0.784 0.000 0.191 24 E C 1.828 178.424 176.600 -0.007 0.000 0.985 24 E CA 1.602 58.002 56.400 0.000 0.000 0.801 24 E CB -1.279 28.424 29.700 0.005 0.000 0.750 24 E HN 0.675 nan 8.360 nan 0.000 0.452 25 N N -0.069 118.626 118.700 -0.009 0.000 2.309 25 N HA -0.089 4.181 4.740 -0.784 0.000 0.182 25 N C 1.987 177.485 175.510 -0.021 0.000 1.018 25 N CA 1.117 54.158 53.050 -0.014 0.000 0.876 25 N CB 0.094 38.573 38.487 -0.015 0.000 0.972 25 N HN 0.309 nan 8.380 nan 0.000 0.434 26 V N 1.766 121.665 119.914 -0.026 0.000 2.323 26 V HA -0.174 3.476 4.120 -0.784 0.000 0.244 26 V C 1.959 178.036 176.094 -0.028 0.000 1.041 26 V CA 1.519 63.798 62.300 -0.035 0.000 1.025 26 V CB -0.335 31.459 31.823 -0.049 0.000 0.656 26 V HN 0.222 nan 8.190 nan 0.000 0.451 27 K N 0.507 120.894 120.400 -0.022 0.000 2.280 27 K HA -0.079 3.771 4.320 -0.784 0.000 0.202 27 K C 2.173 178.766 176.600 -0.012 0.000 1.047 27 K CA 1.256 57.534 56.287 -0.015 0.000 0.942 27 K CB -0.315 32.179 32.500 -0.011 0.000 0.739 27 K HN 0.492 nan 8.250 nan 0.000 0.457 28 A N 1.891 124.703 122.820 -0.012 0.000 1.929 28 A HA -0.156 3.694 4.320 -0.784 0.000 0.216 28 A C 2.355 179.932 177.584 -0.012 0.000 1.176 28 A CA 2.012 54.043 52.037 -0.010 0.000 0.628 28 A CB -0.555 18.439 19.000 -0.010 0.000 0.816 28 A HN 0.314 nan 8.150 nan 0.000 0.444 29 K N 0.193 120.583 120.400 -0.016 0.000 2.103 29 K HA 0.138 3.988 4.320 -0.784 0.000 0.204 29 K C 1.796 178.387 176.600 -0.015 0.000 1.052 29 K CA 1.300 57.576 56.287 -0.018 0.000 0.945 29 K CB -1.004 31.480 32.500 -0.025 0.000 0.722 29 K HN 0.540 nan 8.250 nan 0.000 0.443 30 I N 0.868 121.429 120.570 -0.015 0.000 2.286 30 I HA -0.311 3.389 4.170 -0.784 0.000 0.248 30 I C 3.028 179.142 176.117 -0.006 0.000 1.115 30 I CA 1.696 62.990 61.300 -0.011 0.000 1.392 30 I CB -0.106 37.888 38.000 -0.010 0.000 1.065 30 I HN 0.543 nan 8.210 nan 0.000 0.418 31 Q N 0.848 120.644 119.800 -0.006 0.000 2.167 31 Q HA -0.228 3.642 4.340 -0.784 0.000 0.202 31 Q C 1.486 177.484 176.000 -0.003 0.000 0.970 31 Q CA 1.655 57.456 55.803 -0.003 0.000 0.855 31 Q CB 0.133 28.869 28.738 -0.003 0.000 0.911 31 Q HN 0.442 nan 8.270 nan 0.000 0.438 32 D N 0.078 120.475 120.400 -0.005 0.000 2.183 32 D HA -0.110 4.060 4.640 -0.784 0.000 0.203 32 D C 1.517 177.815 176.300 -0.003 0.000 0.969 32 D CA 1.055 55.052 54.000 -0.005 0.000 0.842 32 D CB 0.051 40.847 40.800 -0.007 0.000 0.957 32 D HN 0.242 nan 8.370 nan 0.000 0.484 33 K N 0.063 120.461 120.400 -0.003 0.000 2.202 33 K HA 0.010 3.860 4.320 -0.784 0.000 0.201 33 K C 1.512 178.113 176.600 0.002 0.000 1.051 33 K CA 0.659 56.946 56.287 -0.001 0.000 0.977 33 K CB 0.505 33.004 32.500 -0.002 0.000 0.792 33 K HN -0.177 nan 8.250 nan 0.000 0.469 34 E N -0.793 119.408 120.200 0.002 0.000 2.290 34 E HA 0.086 3.966 4.350 -0.784 0.000 0.197 34 E C 0.934 177.536 176.600 0.003 0.000 0.948 34 E CA 0.922 57.324 56.400 0.004 0.000 0.895 34 E CB 1.122 30.825 29.700 0.005 0.000 0.865 34 E HN 0.532 nan 8.360 nan 0.000 0.486 35 G N 1.710 110.511 108.800 0.002 0.000 2.175 35 G HA2 -0.253 3.237 3.960 -0.784 0.000 0.244 35 G HA3 -0.253 3.237 3.960 -0.784 0.000 0.244 35 G C 0.366 175.267 174.900 0.002 0.000 0.982 35 G CA 0.210 45.311 45.100 0.002 0.000 0.641 35 G HN 0.213 nan 8.290 nan 0.000 0.527 36 I N 2.376 122.947 120.570 0.003 0.000 2.452 36 I HA 0.237 3.937 4.170 -0.784 0.000 0.287 36 I C -1.834 174.284 176.117 0.002 0.000 1.079 36 I CA -2.013 59.288 61.300 0.003 0.000 1.387 36 I CB 0.937 38.940 38.000 0.005 0.000 1.404 36 I HN -0.128 nan 8.210 nan 0.000 0.522 37 P HA 0.052 nan 4.420 nan 0.000 0.265 37 P C -2.038 175.264 177.300 0.002 0.000 1.193 37 P CA -0.931 62.170 63.100 0.002 0.000 0.765 37 P CB 0.140 31.841 31.700 0.002 0.000 0.823 38 P HA -0.170 nan 4.420 nan 0.000 0.218 38 P C 1.105 178.406 177.300 0.002 0.000 1.148 38 P CA 2.062 65.162 63.100 0.000 0.000 0.822 38 P CB -0.599 31.101 31.700 -0.001 0.000 0.784 39 D N -1.791 118.611 120.400 0.003 0.000 2.371 39 D HA 0.047 4.217 4.640 -0.784 0.000 0.221 39 D C 1.623 177.926 176.300 0.005 0.000 0.986 39 D CA 1.334 55.336 54.000 0.004 0.000 0.899 39 D CB -0.947 39.856 40.800 0.004 0.000 0.902 39 D HN 0.368 nan 8.370 nan 0.000 0.530 40 Q N -0.054 119.749 119.800 0.005 0.000 2.182 40 Q HA 0.459 4.329 4.340 -0.784 0.000 0.305 40 Q C 0.167 176.171 176.000 0.007 0.000 0.880 40 Q CA -0.102 55.705 55.803 0.006 0.000 1.131 40 Q CB -0.430 28.312 28.738 0.005 0.000 1.237 40 Q HN 0.833 nan 8.270 nan 0.000 0.447 41 Q N -2.294 117.509 119.800 0.006 0.000 2.289 41 Q HA 0.820 4.690 4.340 -0.784 0.000 0.270 41 Q C -0.734 175.270 176.000 0.007 0.000 1.038 41 Q CA -0.862 54.946 55.803 0.008 0.000 0.812 41 Q CB 1.569 30.311 28.738 0.006 0.000 1.300 41 Q HN 0.372 nan 8.270 nan 0.000 0.427 42 R N 2.689 123.196 120.500 0.012 0.000 2.437 42 R HA 0.675 4.545 4.340 -0.784 0.000 0.310 42 R C -1.277 175.034 176.300 0.018 0.000 0.955 42 R CA -0.598 55.508 56.100 0.011 0.000 0.851 42 R CB 0.984 31.292 30.300 0.013 0.000 1.161 42 R HN 0.717 nan 8.270 nan 0.000 0.446 43 L N 3.919 125.144 121.223 0.004 0.000 2.272 43 L HA 0.580 4.449 4.340 -0.784 0.000 0.289 43 L C -0.414 176.469 176.870 0.020 0.000 1.032 43 L CA -1.034 53.813 54.840 0.011 0.000 0.810 43 L CB 1.517 43.559 42.059 -0.029 0.000 1.205 43 L HN 0.512 nan 8.230 nan 0.000 0.422 44 I N 3.536 124.161 120.570 0.091 0.000 2.460 44 I HA 0.486 4.185 4.170 -0.784 0.000 0.298 44 I C -0.618 175.638 176.117 0.231 0.000 0.989 44 I CA -0.504 60.860 61.300 0.106 0.000 1.173 44 I CB 1.591 39.635 38.000 0.073 0.000 1.338 44 I HN 0.425 nan 8.210 nan 0.000 0.456 45 F N 3.958 123.903 119.950 -0.008 0.000 2.635 45 F HA 0.570 5.089 4.527 -0.012 0.000 0.314 45 F C 0.447 176.265 175.800 0.030 0.000 1.119 45 F CA -0.113 57.901 58.000 0.024 0.000 1.000 45 F CB 1.623 40.603 39.000 -0.033 0.000 1.278 45 F HN 0.702 nan 8.300 nan 0.000 0.446 46 A N 3.200 125.609 122.820 -0.685 0.000 2.847 46 A HA 0.114 3.964 4.320 -0.784 0.000 0.263 46 A C 1.870 179.369 177.584 -0.143 0.000 1.391 46 A CA 1.861 53.639 52.037 -0.432 0.000 0.866 46 A CB -2.275 16.563 19.000 -0.270 0.000 1.057 46 A HN 2.839 nan 8.150 nan 0.000 0.673 47 G N -3.826 104.909 108.800 -0.107 0.000 2.199 47 G HA2 0.314 3.804 3.960 -0.784 0.000 0.254 47 G HA3 0.314 3.804 3.960 -0.784 0.000 0.254 47 G C 0.532 175.431 174.900 -0.002 0.000 0.982 47 G CA 1.805 46.874 45.100 -0.052 0.000 0.632 47 G HN 2.516 nan 8.290 nan 0.000 0.529 48 K N 0.269 120.691 120.400 0.038 0.000 2.221 48 K HA 0.860 4.710 4.320 -0.784 0.000 0.258 48 K C 0.095 176.732 176.600 0.061 0.000 0.944 48 K CA 0.182 56.516 56.287 0.078 0.000 0.823 48 K CB 1.181 33.771 32.500 0.150 0.000 1.113 48 K HN 0.720 nan 8.250 nan 0.000 0.431 49 Q N 1.737 121.564 119.800 0.044 0.000 2.314 49 Q HA 0.363 4.233 4.340 -0.784 0.000 0.258 49 Q C -0.661 175.313 176.000 -0.044 0.000 0.954 49 Q CA -0.342 55.464 55.803 0.005 0.000 0.890 49 Q CB 0.408 29.157 28.738 0.017 0.000 1.210 49 Q HN 0.657 nan 8.270 nan 0.000 0.410 50 L N 3.810 124.931 121.223 -0.171 0.000 2.331 50 L HA 0.270 4.139 4.340 -0.784 0.000 0.278 50 L C 0.137 176.969 176.870 -0.065 0.000 1.106 50 L CA -0.487 54.148 54.840 -0.341 0.000 0.824 50 L CB 0.668 42.437 42.059 -0.484 0.000 1.142 50 L HN 0.563 nan 8.230 nan 0.000 0.443 51 E N 1.245 121.499 120.200 0.090 0.000 2.216 51 E HA 0.129 4.009 4.350 -0.784 0.000 0.279 51 E C 0.653 177.305 176.600 0.087 0.000 0.997 51 E CA 0.300 56.759 56.400 0.098 0.000 0.817 51 E CB 1.431 31.210 29.700 0.131 0.000 1.096 51 E HN 0.707 nan 8.360 nan 0.000 0.393 52 D N 2.184 122.613 120.400 0.048 0.000 2.403 52 D HA -0.066 4.103 4.640 -0.784 0.000 0.227 52 D C 1.470 177.797 176.300 0.045 0.000 0.995 52 D CA 1.138 55.159 54.000 0.036 0.000 0.928 52 D CB -0.211 40.601 40.800 0.020 0.000 0.887 52 D HN 0.465 nan 8.370 nan 0.000 0.529 53 G N -1.258 107.578 108.800 0.058 0.000 2.603 53 G HA2 0.377 3.867 3.960 -0.784 0.000 0.214 53 G HA3 0.377 3.867 3.960 -0.784 0.000 0.214 53 G C 1.279 176.211 174.900 0.054 0.000 1.140 53 G CA 1.054 46.183 45.100 0.047 0.000 0.800 53 G HN 0.865 nan 8.290 nan 0.000 0.533 54 R N -0.035 120.523 120.500 0.097 0.000 2.603 54 R HA 0.794 4.664 4.340 -0.784 0.000 0.231 54 R C 0.722 177.090 176.300 0.112 0.000 1.263 54 R CA 0.324 56.482 56.100 0.097 0.000 1.102 54 R CB -0.536 29.839 30.300 0.125 0.000 1.527 54 R HN 0.490 nan 8.270 nan 0.000 0.554 55 T N -3.096 111.517 114.554 0.097 0.000 2.841 55 T HA 0.504 4.384 4.350 -0.784 0.000 0.276 55 T C 1.329 176.115 174.700 0.144 0.000 1.003 55 T CA -0.440 61.709 62.100 0.081 0.000 0.995 55 T CB 0.901 69.784 68.868 0.025 0.000 1.260 55 T HN 0.342 nan 8.240 nan 0.000 0.581 56 L N 0.789 122.052 121.223 0.067 0.000 2.131 56 L HA 0.021 3.891 4.340 -0.784 0.000 0.206 56 L C 3.152 180.045 176.870 0.039 0.000 1.087 56 L CA 1.291 56.157 54.840 0.045 0.000 0.767 56 L CB -0.615 41.419 42.059 -0.042 0.000 0.917 56 L HN 0.921 nan 8.230 nan 0.000 0.441 57 S N -0.670 115.036 115.700 0.010 0.000 2.419 57 S HA -0.198 3.802 4.470 -0.784 0.000 0.235 57 S C 1.411 176.002 174.600 -0.015 0.000 1.019 57 S CA 1.404 59.601 58.200 -0.005 0.000 0.982 57 S CB -0.450 62.742 63.200 -0.013 0.000 0.789 57 S HN 0.358 nan 8.310 nan 0.000 0.490 58 D N 1.383 121.756 120.400 -0.044 0.000 2.084 58 D HA -0.069 4.101 4.640 -0.784 0.000 0.194 58 D C 1.239 177.427 176.300 -0.186 0.000 0.990 58 D CA 1.358 55.257 54.000 -0.169 0.000 0.826 58 D CB -0.657 39.947 40.800 -0.327 0.000 0.971 58 D HN 0.629 nan 8.370 nan 0.000 0.453 59 Y N -0.094 120.207 120.300 0.003 0.000 2.553 59 Y HA 0.124 4.216 4.550 -0.763 0.000 0.303 59 Y C 1.439 177.377 175.900 0.063 0.000 1.194 59 Y CA 0.522 58.652 58.100 0.050 0.000 1.305 59 Y CB -1.416 37.065 38.460 0.034 0.000 1.045 59 Y HN 0.120 nan 8.280 nan 0.000 0.514 60 N N 0.432 119.200 118.700 0.114 0.000 2.738 60 N HA -0.180 4.090 4.740 -0.784 0.000 0.249 60 N C -0.234 175.309 175.510 0.055 0.000 1.047 60 N CA 0.759 53.863 53.050 0.090 0.000 0.707 60 N CB -2.512 36.053 38.487 0.129 0.000 0.937 60 N HN 0.219 nan 8.380 nan 0.000 0.545 61 I N 0.802 121.331 120.570 -0.068 0.000 2.357 61 I HA 0.310 4.010 4.170 -0.784 0.000 0.300 61 I C 1.525 177.589 176.117 -0.089 0.000 1.159 61 I CA 0.548 61.718 61.300 -0.216 0.000 1.339 61 I CB -1.227 36.586 38.000 -0.313 0.000 1.458 61 I HN 0.875 nan 8.210 nan 0.000 0.577 62 Q N 5.384 125.176 119.800 -0.012 0.000 2.492 62 Q HA 0.480 4.350 4.340 -0.784 0.000 0.184 62 Q C 0.772 176.763 176.000 -0.015 0.000 1.126 62 Q CA 0.214 56.022 55.803 0.009 0.000 1.196 62 Q CB -0.048 28.722 28.738 0.054 0.000 1.240 62 Q HN 0.714 nan 8.270 nan 0.000 0.651 63 K N 0.395 120.793 120.400 -0.003 0.000 2.270 63 K HA 0.385 4.235 4.320 -0.784 0.000 0.276 63 K C 0.453 177.053 176.600 0.000 0.000 1.023 63 K CA 0.461 56.733 56.287 -0.025 0.000 0.955 63 K CB -0.358 32.133 32.500 -0.014 0.000 0.975 63 K HN 0.885 nan 8.250 nan 0.000 0.471 64 E N 0.033 120.189 120.200 -0.072 0.000 2.722 64 E HA -0.159 3.720 4.350 -0.784 0.000 0.265 64 E C -0.271 176.442 176.600 0.189 0.000 1.081 64 E CA 0.734 57.129 56.400 -0.009 0.000 0.781 64 E CB -1.894 27.932 29.700 0.211 0.000 1.372 64 E HN 0.654 nan 8.360 nan 0.000 0.423 65 S N 0.356 116.104 115.700 0.080 0.000 2.584 65 S HA 0.245 4.245 4.470 -0.784 0.000 0.270 65 S C 0.364 175.116 174.600 0.253 0.000 1.346 65 S CA -0.031 58.277 58.200 0.181 0.000 1.018 65 S CB 1.290 64.526 63.200 0.060 0.000 0.899 65 S HN 0.159 nan 8.310 nan 0.000 0.542 66 T N 3.027 117.775 114.554 0.323 0.000 2.786 66 T HA 0.515 4.395 4.350 -0.784 0.000 0.283 66 T C -0.510 174.299 174.700 0.182 0.000 0.992 66 T CA -0.501 61.737 62.100 0.230 0.000 0.954 66 T CB 0.517 69.463 68.868 0.129 0.000 0.934 66 T HN 0.163 nan 8.240 nan 0.000 0.440 67 L N 2.538 123.785 121.223 0.040 0.000 2.397 67 L HA 0.590 4.460 4.340 -0.784 0.000 0.266 67 L C 0.388 177.111 176.870 -0.245 0.000 1.040 67 L CA -0.744 54.126 54.840 0.049 0.000 0.800 67 L CB 0.686 42.757 42.059 0.020 0.000 1.324 67 L HN 0.597 nan 8.230 nan 0.000 0.469 68 H N -0.055 119.069 119.070 0.090 0.000 2.759 68 H HA 0.629 4.712 4.556 -0.788 0.000 0.354 68 H C -0.879 174.469 175.328 0.032 0.000 1.074 68 H CA -0.667 55.413 56.048 0.054 0.000 1.226 68 H CB 1.558 31.346 29.762 0.043 0.000 1.648 68 H HN 0.501 nan 8.280 nan 0.000 0.529 69 L N 2.995 124.290 121.223 0.119 0.000 2.275 69 L HA 0.679 4.549 4.340 -0.784 0.000 0.288 69 L C 0.141 177.051 176.870 0.068 0.000 1.046 69 L CA -0.555 54.327 54.840 0.070 0.000 0.805 69 L CB 0.699 42.783 42.059 0.041 0.000 1.193 69 L HN 0.451 nan 8.230 nan 0.000 0.426 70 V N 0.000 119.943 119.914 0.048 0.000 2.409 70 V HA 0.000 3.650 4.120 -0.784 0.000 0.244 70 V CA 0.000 62.321 62.300 0.034 0.000 1.235 70 V CB 0.000 31.840 31.823 0.028 0.000 1.184 70 V HN 0.000 nan 8.190 nan 0.000 0.556