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 1tr8_1_A DATA FIRST_RESID 25 DATA SEQUENCE DXKDLRGVEE VVIKLKRKEI IIKNPKVNVX EFXGQKTYQV TGKARERSLE DATA SEQUENCE AEXEIPEDDI ELVXNQTGAS REDATRALQE TGGDLAEAIX RL 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.282 176.300 -0.030 0.000 2.045 25 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 25 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 28 D N 1.914 122.324 120.400 0.016 0.000 2.302 28 D HA 0.260 4.900 4.640 0.000 0.000 0.248 28 D C -0.757 175.565 176.300 0.037 0.000 1.094 28 D CA -0.163 53.852 54.000 0.026 0.000 0.897 28 D CB 1.256 42.068 40.800 0.019 0.000 1.200 28 D HN 0.328 nan 8.370 nan 0.000 0.429 29 L N 2.423 123.677 121.223 0.052 0.000 2.316 29 L HA 0.322 4.662 4.340 0.000 0.000 0.280 29 L C -0.265 176.631 176.870 0.042 0.000 1.006 29 L CA -0.434 54.443 54.840 0.062 0.000 0.836 29 L CB 1.021 43.145 42.059 0.107 0.000 1.221 29 L HN 0.224 nan 8.230 nan 0.000 0.418 30 R N 3.385 123.904 120.500 0.032 0.000 2.540 30 R HA 0.634 4.974 4.340 0.000 0.000 0.287 30 R C 0.580 176.890 176.300 0.016 0.000 0.980 30 R CA 0.287 56.400 56.100 0.021 0.000 0.966 30 R CB 1.264 31.574 30.300 0.017 0.000 1.106 30 R HN 0.876 nan 8.270 nan 0.000 0.480 31 G N 1.746 110.553 108.800 0.011 0.000 2.182 31 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 31 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 31 G C -0.397 174.504 174.900 0.002 0.000 1.042 31 G CA 0.071 45.175 45.100 0.006 0.000 0.775 31 G HN 0.436 nan 8.290 nan 0.000 0.501 32 V N 0.299 120.215 119.914 0.002 0.000 2.432 32 V HA 0.257 4.377 4.120 0.000 0.000 0.271 32 V C 1.350 177.439 176.094 -0.008 0.000 1.046 32 V CA 0.414 62.710 62.300 -0.006 0.000 0.945 32 V CB 1.368 33.186 31.823 -0.008 0.000 0.992 32 V HN 0.534 nan 8.190 nan 0.000 0.471 33 E N 3.131 123.324 120.200 -0.011 0.000 2.250 33 E HA 0.109 4.459 4.350 0.000 0.000 0.192 33 E C 0.575 177.167 176.600 -0.013 0.000 0.986 33 E CA 0.386 56.780 56.400 -0.010 0.000 0.849 33 E CB 0.766 30.461 29.700 -0.010 0.000 0.797 33 E HN 0.791 nan 8.360 nan 0.000 0.482 34 E N -0.186 120.003 120.200 -0.019 0.000 2.388 34 E HA 0.256 4.606 4.350 0.000 0.000 0.282 34 E C -1.947 174.634 176.600 -0.032 0.000 1.026 34 E CA -0.391 55.996 56.400 -0.021 0.000 0.820 34 E CB 2.069 31.758 29.700 -0.019 0.000 1.226 34 E HN -0.167 nan 8.360 nan 0.000 0.432 35 V N 2.991 122.887 119.914 -0.031 0.000 2.540 35 V HA 0.512 4.632 4.120 0.000 0.000 0.302 35 V C -0.650 175.425 176.094 -0.032 0.000 1.035 35 V CA -0.706 61.568 62.300 -0.043 0.000 0.873 35 V CB 1.797 33.594 31.823 -0.044 0.000 0.992 35 V HN 0.497 nan 8.190 nan 0.000 0.428 36 V N 6.055 125.947 119.914 -0.036 0.000 2.487 36 V HA 0.542 4.662 4.120 0.000 0.000 0.298 36 V C -0.351 175.727 176.094 -0.026 0.000 1.028 36 V CA -0.455 61.829 62.300 -0.026 0.000 0.860 36 V CB 1.882 33.691 31.823 -0.024 0.000 0.991 36 V HN 0.686 nan 8.190 nan 0.000 0.427 37 I N 4.741 125.300 120.570 -0.017 0.000 2.330 37 I HA 0.464 4.634 4.170 0.000 0.000 0.289 37 I C -0.068 176.044 176.117 -0.009 0.000 1.001 37 I CA -0.516 60.776 61.300 -0.013 0.000 1.193 37 I CB 1.313 39.309 38.000 -0.007 0.000 1.345 37 I HN 0.482 nan 8.210 nan 0.000 0.461 38 K N 6.855 127.250 120.400 -0.008 0.000 2.235 38 K HA 0.733 5.053 4.320 0.000 0.000 0.266 38 K C -1.092 175.507 176.600 -0.002 0.000 0.980 38 K CA -0.585 55.698 56.287 -0.006 0.000 0.849 38 K CB 2.002 34.497 32.500 -0.007 0.000 1.098 38 K HN 0.338 nan 8.250 nan 0.000 0.445 39 L N 1.464 122.686 121.223 -0.001 0.000 2.230 39 L HA 0.381 4.721 4.340 0.000 0.000 0.255 39 L C 1.434 178.304 176.870 -0.000 0.000 1.039 39 L CA -0.706 54.134 54.840 0.000 0.000 0.846 39 L CB 0.865 42.924 42.059 0.001 0.000 1.419 39 L HN 0.496 nan 8.230 nan 0.000 0.435 40 K N -0.142 120.258 120.400 0.001 0.000 2.057 40 K HA -0.006 4.314 4.320 0.000 0.000 0.206 40 K C 1.490 178.090 176.600 -0.000 0.000 1.050 40 K CA 1.581 57.869 56.287 0.000 0.000 0.935 40 K CB 0.124 32.624 32.500 0.001 0.000 0.715 40 K HN 0.419 nan 8.250 nan 0.000 0.439 41 R N 0.376 120.876 120.500 0.000 0.000 2.312 41 R HA 0.078 4.418 4.340 0.000 0.000 0.205 41 R C -0.146 176.153 176.300 -0.001 0.000 0.904 41 R CA 0.258 56.358 56.100 -0.000 0.000 1.052 41 R CB 0.451 30.752 30.300 0.000 0.000 1.014 41 R HN 0.186 nan 8.270 nan 0.000 0.503 42 K N -0.226 120.173 120.400 -0.001 0.000 2.711 42 K HA 0.261 4.581 4.320 0.000 0.000 0.294 42 K C -1.782 174.817 176.600 -0.002 0.000 1.037 42 K CA -0.906 55.380 56.287 -0.001 0.000 0.858 42 K CB 1.468 33.968 32.500 -0.001 0.000 1.521 42 K HN -0.178 nan 8.250 nan 0.000 0.386 43 E N 1.087 121.285 120.200 -0.003 0.000 2.317 43 E HA 0.476 4.826 4.350 0.000 0.000 0.270 43 E C -0.947 175.650 176.600 -0.004 0.000 0.885 43 E CA -0.986 55.412 56.400 -0.005 0.000 0.760 43 E CB 2.550 32.246 29.700 -0.006 0.000 1.227 43 E HN 0.387 nan 8.360 nan 0.000 0.434 44 I N 2.836 123.403 120.570 -0.005 0.000 2.378 44 I HA 0.365 4.535 4.170 0.000 0.000 0.291 44 I C -0.747 175.366 176.117 -0.007 0.000 0.992 44 I CA -0.737 60.560 61.300 -0.005 0.000 1.154 44 I CB 0.988 38.986 38.000 -0.003 0.000 1.315 44 I HN 0.310 nan 8.210 nan 0.000 0.448 45 I N 7.339 127.905 120.570 -0.007 0.000 2.406 45 I HA 0.410 4.580 4.170 0.000 0.000 0.290 45 I C -0.359 175.754 176.117 -0.007 0.000 0.999 45 I CA -0.126 61.169 61.300 -0.009 0.000 1.124 45 I CB 1.587 39.582 38.000 -0.008 0.000 1.289 45 I HN 0.338 nan 8.210 nan 0.000 0.441 46 I N 5.996 126.560 120.570 -0.009 0.000 2.355 46 I HA 0.376 4.546 4.170 0.000 0.000 0.288 46 I C -0.254 175.859 176.117 -0.008 0.000 0.999 46 I CA -0.863 60.433 61.300 -0.007 0.000 1.163 46 I CB 1.162 39.159 38.000 -0.006 0.000 1.316 46 I HN 0.439 nan 8.210 nan 0.000 0.454 47 K N 4.651 125.047 120.400 -0.006 0.000 2.205 47 K HA 0.303 4.623 4.320 0.000 0.000 0.279 47 K C -0.003 176.595 176.600 -0.004 0.000 1.027 47 K CA -0.320 55.964 56.287 -0.006 0.000 0.932 47 K CB 0.416 32.914 32.500 -0.005 0.000 1.032 47 K HN 0.481 nan 8.250 nan 0.000 0.466 48 N N 1.619 120.316 118.700 -0.004 0.000 2.686 48 N HA -0.164 4.576 4.740 0.000 0.000 0.261 48 N C -2.529 172.981 175.510 0.000 0.000 1.001 48 N CA -0.124 52.924 53.050 -0.002 0.000 0.764 48 N CB -0.887 37.600 38.487 -0.001 0.000 0.898 48 N HN 0.441 nan 8.380 nan 0.000 0.544 49 P HA 0.072 nan 4.420 nan 0.000 0.274 49 P C -0.355 176.950 177.300 0.008 0.000 1.246 49 P CA -0.132 62.970 63.100 0.004 0.000 0.795 49 P CB 0.870 32.571 31.700 0.001 0.000 1.006 50 K N 0.731 121.139 120.400 0.013 0.000 2.201 50 K HA 0.438 4.758 4.320 0.000 0.000 0.278 50 K C -1.248 175.369 176.600 0.029 0.000 1.027 50 K CA -0.554 55.744 56.287 0.018 0.000 0.909 50 K CB 0.489 32.998 32.500 0.016 0.000 1.062 50 K HN 0.179 nan 8.250 nan 0.000 0.465 51 V N 4.309 124.247 119.914 0.040 0.000 2.577 51 V HA 0.353 4.473 4.120 0.000 0.000 0.303 51 V C -0.949 175.193 176.094 0.079 0.000 1.042 51 V CA -1.127 61.214 62.300 0.068 0.000 0.872 51 V CB 1.840 33.708 31.823 0.076 0.000 0.998 51 V HN 0.834 nan 8.190 nan 0.000 0.423 52 N N 1.912 120.663 118.700 0.086 0.000 2.384 52 N HA 0.815 5.555 4.740 0.000 0.000 0.301 52 N C -0.784 174.763 175.510 0.060 0.000 1.133 52 N CA -0.321 52.764 53.050 0.059 0.000 0.853 52 N CB 2.513 41.015 38.487 0.026 0.000 1.241 52 N HN 0.518 nan 8.380 nan 0.000 0.502 59 Q N 1.014 120.793 119.800 -0.035 0.000 2.306 59 Q HA 0.498 4.838 4.340 0.000 0.000 0.265 59 Q C -0.733 175.267 176.000 -0.000 0.000 1.022 59 Q CA -0.755 55.050 55.803 0.002 0.000 0.853 59 Q CB 2.145 30.898 28.738 0.024 0.000 1.327 59 Q HN -0.076 nan 8.270 nan 0.000 0.449 60 K N 1.606 121.995 120.400 -0.019 0.000 2.218 60 K HA 0.374 4.694 4.320 0.000 0.000 0.276 60 K C -0.463 176.058 176.600 -0.131 0.000 1.022 60 K CA -0.104 56.101 56.287 -0.136 0.000 0.946 60 K CB 1.221 33.605 32.500 -0.194 0.000 1.000 60 K HN 0.513 nan 8.250 nan 0.000 0.468 61 T N 2.894 117.314 114.554 -0.224 0.000 2.812 61 T HA 0.390 4.740 4.350 0.000 0.000 0.282 61 T C -0.987 173.542 174.700 -0.286 0.000 0.990 61 T CA -0.507 61.510 62.100 -0.138 0.000 0.960 61 T CB 0.246 69.087 68.868 -0.045 0.000 0.948 61 T HN 0.213 nan 8.240 nan 0.000 0.438 62 Y N 2.174 122.485 120.300 0.018 0.000 2.331 62 Y HA 0.398 4.948 4.550 0.000 0.000 0.338 62 Y C 0.813 176.718 175.900 0.008 0.000 0.992 62 Y CA -0.904 57.203 58.100 0.012 0.000 1.121 62 Y CB 1.266 39.733 38.460 0.011 0.000 1.184 62 Y HN 0.420 nan 8.280 nan 0.000 0.469 63 Q N 2.943 122.825 119.800 0.136 0.000 2.290 63 Q HA 0.589 4.929 4.340 0.000 0.000 0.259 63 Q C -1.227 174.825 176.000 0.088 0.000 0.941 63 Q CA -0.793 55.061 55.803 0.086 0.000 0.912 63 Q CB 2.283 31.046 28.738 0.043 0.000 1.244 63 Q HN 0.431 nan 8.270 nan 0.000 0.441 64 V N 2.620 122.573 119.914 0.065 0.000 2.482 64 V HA 0.378 4.498 4.120 0.000 0.000 0.295 64 V C -0.461 175.650 176.094 0.028 0.000 1.026 64 V CA -0.556 61.771 62.300 0.045 0.000 0.856 64 V CB 1.971 33.813 31.823 0.033 0.000 1.001 64 V HN 0.744 nan 8.190 nan 0.000 0.424 65 T N 3.439 118.006 114.554 0.022 0.000 2.824 65 T HA 0.883 5.233 4.350 0.000 0.000 0.282 65 T C 0.209 174.915 174.700 0.010 0.000 0.993 65 T CA -0.154 61.955 62.100 0.015 0.000 0.967 65 T CB 1.771 70.648 68.868 0.014 0.000 0.960 65 T HN 1.191 nan 8.240 nan 0.000 0.441 66 G N 1.826 110.630 108.800 0.007 0.000 2.320 66 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 66 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 66 G C -1.916 172.986 174.900 0.003 0.000 1.306 66 G CA -1.020 44.083 45.100 0.004 0.000 0.836 66 G HN 0.573 nan 8.290 nan 0.000 0.517 67 K N 0.284 120.685 120.400 0.002 0.000 2.297 67 K HA 0.599 4.919 4.320 0.000 0.000 0.286 67 K C 0.143 176.743 176.600 0.000 0.000 1.053 67 K CA -0.041 56.247 56.287 0.001 0.000 0.940 67 K CB 1.726 34.227 32.500 0.001 0.000 1.019 67 K HN 0.718 nan 8.250 nan 0.000 0.475 68 A N 4.200 127.020 122.820 0.000 0.000 2.306 68 A HA 0.517 4.837 4.320 0.000 0.000 0.314 68 A C -0.357 177.226 177.584 -0.001 0.000 1.164 68 A CA -0.698 51.339 52.037 -0.001 0.000 0.822 68 A CB 0.708 19.708 19.000 0.000 0.000 1.130 68 A HN 0.758 nan 8.150 nan 0.000 0.496 69 R N 0.831 121.330 120.500 -0.002 0.000 2.807 69 R HA 0.515 4.855 4.340 0.000 0.000 0.276 69 R C -1.069 175.230 176.300 -0.002 0.000 0.979 69 R CA -0.670 55.429 56.100 -0.002 0.000 0.928 69 R CB 2.305 32.604 30.300 -0.002 0.000 1.191 69 R HN 0.836 nan 8.270 nan 0.000 0.471 70 E N 1.515 121.714 120.200 -0.002 0.000 2.195 70 E HA 0.387 4.737 4.350 0.000 0.000 0.271 70 E C -0.861 175.738 176.600 -0.002 0.000 0.923 70 E CA -0.817 55.582 56.400 -0.002 0.000 0.790 70 E CB 2.708 32.407 29.700 -0.001 0.000 1.155 70 E HN 0.191 nan 8.360 nan 0.000 0.402 71 R N 1.616 122.114 120.500 -0.003 0.000 2.502 71 R HA 0.207 4.547 4.340 0.000 0.000 0.298 71 R C -0.892 175.407 176.300 -0.002 0.000 1.018 71 R CA -0.302 55.796 56.100 -0.003 0.000 0.899 71 R CB 1.196 31.494 30.300 -0.004 0.000 1.181 71 R HN 0.651 nan 8.270 nan 0.000 0.444 72 S N 3.697 119.396 115.700 -0.002 0.000 2.610 72 S HA 0.512 4.982 4.470 0.000 0.000 0.273 72 S C -0.446 174.153 174.600 -0.002 0.000 1.274 72 S CA -0.670 57.529 58.200 -0.002 0.000 1.023 72 S CB 1.277 64.477 63.200 -0.001 0.000 0.962 72 S HN 0.381 nan 8.310 nan 0.000 0.523 73 L N 1.623 122.845 121.223 -0.002 0.000 2.362 73 L HA 0.612 4.952 4.340 0.000 0.000 0.275 73 L C -0.193 176.677 176.870 -0.001 0.000 0.998 73 L CA -0.099 54.740 54.840 -0.002 0.000 0.820 73 L CB 1.890 43.948 42.059 -0.002 0.000 1.270 73 L HN 0.858 nan 8.230 nan 0.000 0.415 74 E N 1.173 121.373 120.200 -0.001 0.000 2.277 74 E HA 0.755 5.105 4.350 0.000 0.000 0.266 74 E C -0.811 175.789 176.600 -0.001 0.000 0.901 74 E CA -0.907 55.493 56.400 -0.001 0.000 0.782 74 E CB 1.854 31.554 29.700 -0.001 0.000 1.228 74 E HN 0.658 nan 8.360 nan 0.000 0.424 75 A N 2.305 125.124 122.820 -0.001 0.000 2.492 75 A HA 0.195 4.515 4.320 0.000 0.000 0.254 75 A C 0.158 177.742 177.584 -0.001 0.000 1.091 75 A CA 0.116 52.152 52.037 -0.001 0.000 0.768 75 A CB 0.198 19.198 19.000 -0.000 0.000 1.028 75 A HN 0.598 nan 8.150 nan 0.000 0.498 79 I N 3.514 124.084 120.570 -0.000 0.000 2.355 79 I HA 0.325 4.495 4.170 0.000 0.000 0.288 79 I C -2.217 173.900 176.117 -0.000 0.000 0.999 79 I CA -1.986 59.314 61.300 -0.000 0.000 1.163 79 I CB 0.900 38.900 38.000 -0.000 0.000 1.316 79 I HN 0.190 nan 8.210 nan 0.000 0.454 80 P HA 0.041 nan 4.420 nan 0.000 0.263 80 P C 0.623 177.923 177.300 -0.000 0.000 1.195 80 P CA -0.049 63.051 63.100 -0.000 0.000 0.762 80 P CB 0.848 32.548 31.700 -0.000 0.000 0.799 81 E N 2.385 122.585 120.200 -0.000 0.000 2.086 81 E HA -0.272 4.078 4.350 0.000 0.000 0.200 81 E C 1.047 177.647 176.600 -0.000 0.000 1.012 81 E CA 1.969 58.369 56.400 -0.000 0.000 0.812 81 E CB -0.297 29.403 29.700 -0.000 0.000 0.743 81 E HN 0.420 nan 8.360 nan 0.000 0.453 82 D N 0.060 120.460 120.400 -0.000 0.000 2.178 82 D HA -0.134 4.506 4.640 0.000 0.000 0.201 82 D C 1.333 177.633 176.300 -0.000 0.000 0.980 82 D CA 1.226 55.226 54.000 -0.000 0.000 0.842 82 D CB -0.318 40.482 40.800 -0.000 0.000 0.948 82 D HN 0.288 nan 8.370 nan 0.000 0.472 83 D N 0.051 120.451 120.400 -0.000 0.000 2.123 83 D HA -0.025 4.615 4.640 0.000 0.000 0.200 83 D C 2.286 178.586 176.300 0.000 0.000 0.976 83 D CA 0.273 54.273 54.000 0.000 0.000 0.831 83 D CB -0.211 40.590 40.800 0.000 0.000 0.974 83 D HN 0.244 nan 8.370 nan 0.000 0.469 84 I N 1.081 121.651 120.570 -0.000 0.000 2.163 84 I HA -0.268 3.902 4.170 0.000 0.000 0.243 84 I C 2.243 178.360 176.117 -0.000 0.000 1.085 84 I CA 1.264 62.564 61.300 -0.000 0.000 1.347 84 I CB -0.265 37.735 38.000 -0.000 0.000 1.044 84 I HN 0.001 nan 8.210 nan 0.000 0.408 85 E N 0.748 120.948 120.200 -0.000 0.000 2.058 85 E HA -0.275 4.075 4.350 0.000 0.000 0.194 85 E C 2.276 178.876 176.600 0.000 0.000 0.997 85 E CA 1.369 57.769 56.400 -0.000 0.000 0.801 85 E CB -0.207 29.493 29.700 -0.000 0.000 0.746 85 E HN 0.419 nan 8.360 nan 0.000 0.450 86 L N 0.865 122.088 121.223 0.000 0.000 2.042 86 L HA -0.115 4.225 4.340 0.000 0.000 0.210 86 L C 1.075 177.945 176.870 0.000 0.000 1.076 86 L CA 0.759 55.599 54.840 0.000 0.000 0.749 86 L CB 0.064 42.123 42.059 0.000 0.000 0.893 86 L HN -0.085 nan 8.230 nan 0.000 0.432 90 Q N 0.076 119.876 119.800 0.000 0.000 2.302 90 Q HA 0.191 4.531 4.340 0.000 0.000 0.202 90 Q C 1.444 177.445 176.000 0.000 0.000 0.936 90 Q CA 1.633 57.436 55.803 0.000 0.000 0.886 90 Q CB 0.103 28.841 28.738 0.000 0.000 0.986 90 Q HN 0.587 nan 8.270 nan 0.000 0.487 91 T N -5.143 109.411 114.554 0.000 0.000 3.003 91 T HA 0.312 4.662 4.350 0.000 0.000 0.261 91 T C 1.207 175.907 174.700 0.000 0.000 1.003 91 T CA 0.633 62.734 62.100 0.000 0.000 0.917 91 T CB 0.590 69.458 68.868 0.000 0.000 1.084 91 T HN 0.271 nan 8.240 nan 0.000 0.522 92 G N 1.616 110.416 108.800 0.000 0.000 2.179 92 G HA2 -0.024 3.936 3.960 0.000 0.000 0.257 92 G HA3 -0.024 3.936 3.960 0.000 0.000 0.257 92 G C 0.294 175.194 174.900 0.000 0.000 1.010 92 G CA 0.071 45.171 45.100 0.000 0.000 0.736 92 G HN 1.223 nan 8.290 nan 0.000 0.513 93 A N -0.035 122.785 122.820 0.000 0.000 2.286 93 A HA 0.837 5.157 4.320 0.000 0.000 0.286 93 A C 1.089 178.673 177.584 0.000 0.000 1.097 93 A CA 0.752 52.789 52.037 0.000 0.000 0.821 93 A CB 0.538 19.538 19.000 0.000 0.000 1.076 93 A HN 1.948 nan 8.150 nan 0.000 0.490 94 S N 0.634 116.334 115.700 0.000 0.000 2.596 94 S HA 0.154 4.624 4.470 0.000 0.000 0.260 94 S C 1.161 175.761 174.600 -0.000 0.000 1.336 94 S CA 0.331 58.531 58.200 -0.000 0.000 0.993 94 S CB 0.526 63.726 63.200 -0.000 0.000 0.923 94 S HN 0.828 nan 8.310 nan 0.000 0.567 95 R N 0.605 121.105 120.500 -0.000 0.000 2.081 95 R HA -0.151 4.189 4.340 0.000 0.000 0.235 95 R C 2.362 178.662 176.300 -0.000 0.000 1.131 95 R CA 1.842 57.942 56.100 -0.000 0.000 0.960 95 R CB -0.542 29.758 30.300 -0.000 0.000 0.856 95 R HN 0.939 nan 8.270 nan 0.000 0.436 96 E N 0.152 120.352 120.200 -0.000 0.000 2.033 96 E HA -0.245 4.105 4.350 0.000 0.000 0.199 96 E C 1.198 177.798 176.600 -0.000 0.000 1.011 96 E CA 2.047 58.446 56.400 -0.000 0.000 0.815 96 E CB -0.065 29.635 29.700 -0.000 0.000 0.755 96 E HN 0.379 nan 8.360 nan 0.000 0.451 97 D N 0.027 120.427 120.400 -0.000 0.000 2.144 97 D HA -0.116 4.524 4.640 0.000 0.000 0.200 97 D C 1.816 178.116 176.300 0.000 0.000 0.978 97 D CA 1.271 55.271 54.000 0.000 0.000 0.833 97 D CB -0.384 40.416 40.800 0.000 0.000 0.961 97 D HN 0.328 nan 8.370 nan 0.000 0.470 98 A N 0.403 123.223 122.820 0.000 0.000 1.902 98 A HA -0.153 4.167 4.320 0.000 0.000 0.217 98 A C 2.368 179.952 177.584 -0.000 0.000 1.181 98 A CA 1.965 54.002 52.037 0.000 0.000 0.623 98 A CB -0.851 18.149 19.000 0.000 0.000 0.818 98 A HN 0.198 nan 8.150 nan 0.000 0.443 99 T N -0.909 113.645 114.554 -0.000 0.000 2.777 99 T HA -0.118 4.232 4.350 0.000 0.000 0.266 99 T C 2.088 176.787 174.700 -0.000 0.000 1.040 99 T CA 1.468 63.568 62.100 -0.000 0.000 1.141 99 T CB -0.204 68.664 68.868 -0.000 0.000 0.868 99 T HN 0.576 nan 8.240 nan 0.000 0.444 100 R N 0.938 121.438 120.500 -0.000 0.000 2.081 100 R HA -0.026 4.314 4.340 0.000 0.000 0.235 100 R C 2.605 178.905 176.300 0.000 0.000 1.131 100 R CA 1.379 57.478 56.100 -0.000 0.000 0.960 100 R CB -0.486 29.814 30.300 -0.000 0.000 0.856 100 R HN 0.345 nan 8.270 nan 0.000 0.436 101 A N 1.161 123.981 122.820 0.000 0.000 1.892 101 A HA -0.193 4.127 4.320 0.000 0.000 0.218 101 A C 2.194 179.778 177.584 0.000 0.000 1.188 101 A CA 1.535 53.572 52.037 0.000 0.000 0.631 101 A CB -0.658 18.342 19.000 0.000 0.000 0.822 101 A HN 0.388 nan 8.150 nan 0.000 0.447 102 L N -1.081 120.142 121.223 0.000 0.000 2.093 102 L HA -0.219 4.121 4.340 0.000 0.000 0.208 102 L C 2.926 179.796 176.870 0.000 0.000 1.085 102 L CA 1.347 56.187 54.840 0.000 0.000 0.755 102 L CB -0.454 41.605 42.059 0.000 0.000 0.904 102 L HN 0.499 nan 8.230 nan 0.000 0.435 103 Q N -0.393 119.407 119.800 -0.000 0.000 2.030 103 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 103 Q C 2.162 178.162 176.000 0.000 0.000 0.986 103 Q CA 1.502 57.305 55.803 -0.000 0.000 0.843 103 Q CB -0.107 28.631 28.738 -0.000 0.000 0.904 103 Q HN 0.401 nan 8.270 nan 0.000 0.420 104 E N -0.101 120.099 120.200 0.000 0.000 2.118 104 E HA -0.154 4.196 4.350 0.000 0.000 0.195 104 E C 1.901 178.501 176.600 0.000 0.000 0.992 104 E CA 1.807 58.207 56.400 0.000 0.000 0.804 104 E CB -0.185 29.515 29.700 0.000 0.000 0.741 104 E HN 0.488 nan 8.360 nan 0.000 0.458 105 T N -2.853 111.701 114.554 0.000 0.000 3.163 105 T HA 0.329 4.679 4.350 0.000 0.000 0.252 105 T C 1.177 175.877 174.700 0.000 0.000 1.056 105 T CA 0.487 62.587 62.100 0.000 0.000 0.947 105 T CB 0.161 69.029 68.868 0.000 0.000 1.016 105 T HN 0.204 nan 8.240 nan 0.000 0.554 106 G N 0.829 109.630 108.800 0.000 0.000 2.305 106 G HA2 0.094 4.054 3.960 0.000 0.000 0.287 106 G HA3 0.094 4.054 3.960 0.000 0.000 0.287 106 G C 1.081 175.981 174.900 0.000 0.000 1.036 106 G CA 0.278 45.378 45.100 0.000 0.000 0.887 106 G HN 1.801 nan 8.290 nan 0.000 0.505 107 G N -1.094 107.706 108.800 0.000 0.000 2.179 107 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 107 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 107 G C 0.236 175.136 174.900 0.000 0.000 0.977 107 G CA 0.872 45.972 45.100 0.000 0.000 0.641 107 G HN 1.245 nan 8.290 nan 0.000 0.533 108 D N 0.353 120.753 120.400 0.000 0.000 2.339 108 D HA 0.325 4.965 4.640 0.000 0.000 0.256 108 D C 1.475 177.775 176.300 0.000 0.000 1.214 108 D CA -0.430 53.570 54.000 0.000 0.000 0.877 108 D CB 1.062 41.862 40.800 0.000 0.000 1.111 108 D HN 0.047 nan 8.370 nan 0.000 0.478 109 L N 5.518 126.741 121.223 0.000 0.000 2.068 109 L HA 0.008 4.348 4.340 0.000 0.000 0.204 109 L C 2.327 179.197 176.870 0.000 0.000 1.076 109 L CA 1.781 56.621 54.840 0.000 0.000 0.753 109 L CB -0.728 41.331 42.059 0.000 0.000 0.910 109 L HN 0.579 nan 8.230 nan 0.000 0.439 110 A N -0.549 122.271 122.820 0.000 0.000 1.873 110 A HA -0.293 4.027 4.320 0.000 0.000 0.218 110 A C 2.173 179.757 177.584 0.000 0.000 1.193 110 A CA 2.255 54.292 52.037 0.000 0.000 0.629 110 A CB -0.734 18.266 19.000 0.000 0.000 0.826 110 A HN 0.587 nan 8.150 nan 0.000 0.447 111 E N -0.508 119.692 120.200 0.000 0.000 2.106 111 E HA -0.002 4.348 4.350 0.000 0.000 0.192 111 E C 2.311 178.911 176.600 0.000 0.000 0.984 111 E CA 0.771 57.171 56.400 0.000 0.000 0.806 111 E CB -0.294 29.407 29.700 0.000 0.000 0.750 111 E HN 0.626 nan 8.360 nan 0.000 0.458 112 A N 1.418 124.238 122.820 0.000 0.000 1.908 112 A HA -0.134 4.186 4.320 0.000 0.000 0.218 112 A C 1.483 179.067 177.584 0.000 0.000 1.181 112 A CA 0.799 52.836 52.037 0.000 0.000 0.627 112 A CB -0.576 18.424 19.000 0.000 0.000 0.818 112 A HN 0.091 nan 8.150 nan 0.000 0.445 116 L N 0.000 121.223 121.223 0.000 0.000 2.949 116 L HA 0.000 4.340 4.340 0.000 0.000 0.249 116 L CA 0.000 54.840 54.840 0.000 0.000 0.813 116 L CB 0.000 42.059 42.059 0.000 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502