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 2oyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.693 174.700 -0.011 0.000 0.000 1 T CA 0.000 62.068 62.100 -0.053 0.000 0.000 1 T CB 0.000 68.837 68.868 -0.052 0.000 0.000 2 W N 1.354 122.651 121.300 -0.004 0.000 2.576 2 W HA 0.440 5.098 4.660 -0.004 0.000 0.275 2 W C -0.161 176.354 176.519 -0.008 0.000 1.241 2 W CA 0.143 57.485 57.345 -0.006 0.000 1.328 2 W CB 0.007 29.462 29.460 -0.009 0.000 1.092 2 W HN 0.437 nan 8.180 nan 0.000 0.586 3 L N 4.322 125.037 121.223 -0.847 0.000 2.506 3 L HA 0.358 4.699 4.340 0.002 0.000 0.247 3 L C -0.968 175.643 176.870 -0.431 0.000 1.141 3 L CA -1.937 52.519 54.840 -0.639 0.000 0.973 3 L CB 0.373 41.795 42.059 -1.061 0.000 1.319 3 L HN -0.314 nan 8.230 nan 0.000 0.455 4 P HA 0.036 nan 4.420 nan 0.000 0.215 4 P C 0.015 177.236 177.300 -0.132 0.000 1.157 4 P CA 0.908 63.911 63.100 -0.160 0.000 0.859 4 P CB 0.200 31.847 31.700 -0.089 0.000 0.786 5 T N -4.140 110.355 114.554 -0.099 0.000 2.792 5 T HA 0.494 4.845 4.350 0.002 0.000 0.303 5 T C 0.411 175.080 174.700 -0.051 0.000 1.310 5 T CA -0.793 61.261 62.100 -0.076 0.000 1.007 5 T CB 1.117 69.954 68.868 -0.052 0.000 1.335 5 T HN -0.121 nan 8.240 nan 0.000 0.504 6 L N 0.468 121.660 121.223 -0.052 0.000 2.616 6 L HA 0.323 4.664 4.340 0.002 0.000 0.229 6 L C 0.367 177.217 176.870 -0.034 0.000 1.110 6 L CA -0.264 54.554 54.840 -0.036 0.000 0.884 6 L CB 0.513 42.532 42.059 -0.066 0.000 1.115 6 L HN 0.468 nan 8.230 nan 0.000 0.481 7 V N 0.635 120.523 119.914 -0.043 0.000 2.529 7 V HA 0.067 4.188 4.120 0.002 0.000 0.292 7 V C 0.396 176.526 176.094 0.060 0.000 1.028 7 V CA 0.655 62.932 62.300 -0.038 0.000 1.074 7 V CB 0.819 32.614 31.823 -0.048 0.000 0.958 7 V HN 0.131 nan 8.190 nan 0.000 0.481 8 T N 3.925 118.574 114.554 0.157 0.000 2.881 8 T HA 0.527 4.877 4.350 0.002 0.000 0.290 8 T C 0.922 175.896 174.700 0.456 0.000 1.000 8 T CA 0.288 62.585 62.100 0.328 0.000 0.978 8 T CB 1.863 71.035 68.868 0.508 0.000 0.997 8 T HN 0.784 nan 8.240 nan 0.000 0.443 9 A N 2.979 125.967 122.820 0.280 0.000 1.877 9 A HA 0.101 4.422 4.320 0.002 0.000 0.216 9 A C 1.362 179.098 177.584 0.253 0.000 1.186 9 A CA 1.670 53.845 52.037 0.231 0.000 0.620 9 A CB -0.570 18.503 19.000 0.123 0.000 0.822 9 A HN 0.816 nan 8.150 nan 0.000 0.443 10 T N -5.726 108.882 114.554 0.089 0.000 2.908 10 T HA 0.550 4.901 4.350 0.002 0.000 0.290 10 T C -2.302 171.867 174.700 -0.885 0.000 1.034 10 T CA -1.838 60.114 62.100 -0.247 0.000 1.010 10 T CB 2.021 70.797 68.868 -0.153 0.000 1.068 10 T HN -0.094 nan 8.240 nan 0.000 0.481 11 P HA -0.200 nan 4.420 nan 0.000 0.217 11 P C 1.634 178.523 177.300 -0.685 0.000 1.151 11 P CA 1.259 63.226 63.100 -1.889 0.000 0.849 11 P CB 0.126 31.303 31.700 -0.872 0.000 0.787 12 Q N -0.101 119.471 119.800 -0.380 0.000 2.077 12 Q HA -0.240 4.101 4.340 0.002 0.000 0.206 12 Q C 2.069 178.051 176.000 -0.030 0.000 0.989 12 Q CA 1.709 57.416 55.803 -0.161 0.000 0.853 12 Q CB -0.381 28.278 28.738 -0.132 0.000 0.907 12 Q HN 0.313 nan 8.270 nan 0.000 0.418 13 E N -1.066 119.113 120.200 -0.036 0.000 2.265 13 E HA -0.153 4.198 4.350 0.002 0.000 0.196 13 E C 1.759 178.472 176.600 0.187 0.000 0.996 13 E CA 0.681 57.127 56.400 0.077 0.000 0.832 13 E CB -0.111 29.643 29.700 0.090 0.000 0.756 13 E HN 0.568 nan 8.360 nan 0.000 0.491 14 G N 0.622 109.575 108.800 0.255 0.000 2.394 14 G HA2 -0.247 3.714 3.960 0.002 0.000 0.215 14 G HA3 -0.247 3.714 3.960 0.002 0.000 0.215 14 G C 1.310 176.544 174.900 0.557 0.000 1.165 14 G CA 0.069 45.497 45.100 0.547 0.000 0.784 14 G HN 0.213 nan 8.290 nan 0.000 0.535 15 F N 1.923 122.049 119.950 0.294 0.000 2.171 15 F HA -0.050 4.478 4.527 0.002 0.000 0.300 15 F C 2.281 178.108 175.800 0.045 0.000 1.090 15 F CA 1.754 59.758 58.000 0.007 0.000 1.293 15 F CB 0.142 38.918 39.000 -0.373 0.000 1.013 15 F HN 0.092 nan 8.300 nan 0.000 0.486 16 D N 0.093 120.616 120.400 0.206 0.000 2.178 16 D HA -0.147 4.494 4.640 0.002 0.000 0.202 16 D C 2.212 178.550 176.300 0.064 0.000 0.974 16 D CA 0.947 55.017 54.000 0.116 0.000 0.841 16 D CB -0.382 40.485 40.800 0.112 0.000 0.953 16 D HN 0.302 nan 8.370 nan 0.000 0.478 17 L N 1.130 122.417 121.223 0.106 0.000 2.141 17 L HA 0.005 4.346 4.340 0.002 0.000 0.209 17 L C 2.136 179.020 176.870 0.023 0.000 1.094 17 L CA 1.273 56.165 54.840 0.087 0.000 0.763 17 L CB -0.615 41.526 42.059 0.138 0.000 0.908 17 L HN -0.087 nan 8.230 nan 0.000 0.437 18 A N -1.153 121.680 122.820 0.021 0.000 1.898 18 A HA -0.106 4.215 4.320 0.002 0.000 0.216 18 A C 2.212 179.692 177.584 -0.172 0.000 1.181 18 A CA 1.786 53.792 52.037 -0.052 0.000 0.620 18 A CB -0.977 18.016 19.000 -0.013 0.000 0.819 18 A HN 0.275 nan 8.150 nan 0.000 0.442 19 V N 0.363 120.150 119.914 -0.212 0.000 2.407 19 V HA -0.261 3.860 4.120 0.002 0.000 0.248 19 V C 2.498 178.537 176.094 -0.092 0.000 1.055 19 V CA 2.349 64.561 62.300 -0.147 0.000 1.049 19 V CB -0.695 31.078 31.823 -0.083 0.000 0.662 19 V HN 0.703 nan 8.190 nan 0.000 0.455 20 K N 0.210 120.568 120.400 -0.070 0.000 2.002 20 K HA -0.125 4.196 4.320 0.002 0.000 0.209 20 K C 2.174 178.713 176.600 -0.102 0.000 1.048 20 K CA 1.501 57.759 56.287 -0.048 0.000 0.930 20 K CB -0.252 32.254 32.500 0.010 0.000 0.714 20 K HN 0.358 nan 8.250 nan 0.000 0.438 21 L N 1.013 122.127 121.223 -0.182 0.000 2.127 21 L HA -0.197 4.144 4.340 0.002 0.000 0.211 21 L C 2.355 178.986 176.870 -0.399 0.000 1.089 21 L CA 1.207 55.835 54.840 -0.353 0.000 0.757 21 L CB -0.335 41.303 42.059 -0.701 0.000 0.899 21 L HN 0.272 nan 8.230 nan 0.000 0.434 22 S N -0.500 115.032 115.700 -0.280 0.000 2.371 22 S HA -0.094 4.377 4.470 0.002 0.000 0.224 22 S C 1.972 176.535 174.600 -0.063 0.000 1.029 22 S CA 0.929 59.094 58.200 -0.058 0.000 0.978 22 S CB -0.090 63.114 63.200 0.008 0.000 0.833 22 S HN 0.424 nan 8.310 nan 0.000 0.466 23 R N 0.675 121.122 120.500 -0.088 0.000 2.153 23 R HA 0.093 4.434 4.340 0.002 0.000 0.218 23 R C 2.382 178.607 176.300 -0.124 0.000 1.072 23 R CA 1.028 57.075 56.100 -0.087 0.000 0.990 23 R CB -0.493 29.769 30.300 -0.063 0.000 0.889 23 R HN 0.515 nan 8.270 nan 0.000 0.452 24 I N -0.402 120.068 120.570 -0.166 0.000 2.353 24 I HA -0.038 4.133 4.170 0.002 0.000 0.248 24 I C 2.180 178.162 176.117 -0.226 0.000 1.119 24 I CA 1.384 62.519 61.300 -0.275 0.000 1.417 24 I CB -0.240 37.473 38.000 -0.479 0.000 1.078 24 I HN -0.030 nan 8.210 nan 0.000 0.421 25 A N 0.738 123.483 122.820 -0.126 0.000 1.940 25 A HA -0.127 4.194 4.320 0.002 0.000 0.219 25 A C 2.356 179.892 177.584 -0.079 0.000 1.176 25 A CA 2.357 54.354 52.037 -0.067 0.000 0.631 25 A CB -1.340 17.666 19.000 0.010 0.000 0.814 25 A HN 0.396 nan 8.150 nan 0.000 0.446 26 V N -0.045 119.816 119.914 -0.089 0.000 2.270 26 V HA -0.238 3.883 4.120 0.002 0.000 0.245 26 V C 2.499 178.536 176.094 -0.094 0.000 1.043 26 V CA 2.292 64.538 62.300 -0.089 0.000 1.014 26 V CB -0.634 31.128 31.823 -0.101 0.000 0.645 26 V HN 0.664 nan 8.190 nan 0.000 0.447 27 K N -0.042 120.288 120.400 -0.117 0.000 2.211 27 K HA -0.207 4.114 4.320 0.002 0.000 0.204 27 K C 2.174 178.699 176.600 -0.125 0.000 1.047 27 K CA 1.421 57.635 56.287 -0.122 0.000 0.935 27 K CB -0.052 32.356 32.500 -0.153 0.000 0.728 27 K HN 0.399 nan 8.250 nan 0.000 0.452 28 K N -0.588 119.728 120.400 -0.141 0.000 2.116 28 K HA -0.065 4.256 4.320 0.002 0.000 0.203 28 K C 2.019 178.576 176.600 -0.071 0.000 1.052 28 K CA 1.679 57.896 56.287 -0.117 0.000 0.952 28 K CB 0.072 32.497 32.500 -0.125 0.000 0.729 28 K HN 0.338 nan 8.250 nan 0.000 0.446 29 T N -1.931 112.585 114.554 -0.063 0.000 3.081 29 T HA -0.035 4.315 4.350 0.002 0.000 0.255 29 T C 0.863 175.538 174.700 -0.041 0.000 1.113 29 T CA 0.314 62.388 62.100 -0.044 0.000 1.082 29 T CB 0.290 69.134 68.868 -0.039 0.000 0.939 29 T HN -0.092 nan 8.240 nan 0.000 0.506 30 Q N 1.430 121.201 119.800 -0.049 0.000 3.429 30 Q HA 0.340 4.681 4.340 0.002 0.000 0.237 30 Q C -2.466 173.508 176.000 -0.043 0.000 0.932 30 Q CA -2.022 53.757 55.803 -0.040 0.000 0.731 30 Q CB 1.763 30.478 28.738 -0.037 0.000 1.383 30 Q HN 0.120 nan 8.270 nan 0.000 0.446 31 P HA -0.040 nan 4.420 nan 0.000 0.229 31 P C -0.044 177.236 177.300 -0.033 0.000 1.160 31 P CA 0.284 63.357 63.100 -0.045 0.000 0.777 31 P CB 0.287 31.961 31.700 -0.044 0.000 0.814 32 D N 0.881 121.266 120.400 -0.024 0.000 2.357 32 D HA 0.110 4.751 4.640 0.002 0.000 0.265 32 D C 1.279 177.570 176.300 -0.014 0.000 1.334 32 D CA 0.072 54.062 54.000 -0.017 0.000 0.984 32 D CB 0.536 41.328 40.800 -0.012 0.000 1.077 32 D HN -0.017 nan 8.370 nan 0.000 0.514 33 A N 4.141 126.952 122.820 -0.014 0.000 2.125 33 A HA -0.198 4.123 4.320 0.002 0.000 0.219 33 A C 1.948 179.530 177.584 -0.002 0.000 1.156 33 A CA 1.153 53.184 52.037 -0.010 0.000 0.671 33 A CB -0.343 18.650 19.000 -0.011 0.000 0.794 33 A HN 0.716 nan 8.150 nan 0.000 0.459 34 Q N -0.031 119.768 119.800 -0.002 0.000 2.083 34 Q HA -0.110 4.231 4.340 0.002 0.000 0.198 34 Q C 2.040 178.043 176.000 0.005 0.000 0.969 34 Q CA 2.004 57.807 55.803 0.001 0.000 0.838 34 Q CB -0.199 28.538 28.738 -0.000 0.000 0.900 34 Q HN 0.698 nan 8.270 nan 0.000 0.436 35 V N -1.387 118.529 119.914 0.003 0.000 2.719 35 V HA -0.067 4.054 4.120 0.002 0.000 0.252 35 V C 1.947 178.050 176.094 0.015 0.000 1.065 35 V CA 1.081 63.385 62.300 0.008 0.000 1.086 35 V CB -0.493 31.331 31.823 0.002 0.000 0.700 35 V HN 0.246 nan 8.190 nan 0.000 0.467 36 R N 0.210 120.717 120.500 0.012 0.000 2.115 36 R HA -0.093 4.248 4.340 0.002 0.000 0.230 36 R C 2.035 178.365 176.300 0.049 0.000 1.111 36 R CA 1.678 57.792 56.100 0.023 0.000 0.976 36 R CB -0.413 29.891 30.300 0.007 0.000 0.870 36 R HN 0.581 nan 8.270 nan 0.000 0.445 37 D N -0.275 120.146 120.400 0.034 0.000 2.123 37 D HA -0.072 4.569 4.640 0.002 0.000 0.200 37 D C 1.659 177.980 176.300 0.036 0.000 0.976 37 D CA 1.333 55.353 54.000 0.034 0.000 0.831 37 D CB -0.078 40.732 40.800 0.017 0.000 0.974 37 D HN 0.114 nan 8.370 nan 0.000 0.469 38 T N 1.261 115.834 114.554 0.031 0.000 2.833 38 T HA -0.037 4.314 4.350 0.002 0.000 0.269 38 T C 2.115 176.844 174.700 0.049 0.000 1.054 38 T CA 0.531 62.649 62.100 0.029 0.000 1.135 38 T CB -0.015 68.865 68.868 0.020 0.000 0.869 38 T HN 0.138 nan 8.240 nan 0.000 0.466 39 L N 0.437 121.705 121.223 0.075 0.000 2.270 39 L HA 0.121 4.462 4.340 0.002 0.000 0.210 39 L C 2.733 179.746 176.870 0.238 0.000 1.104 39 L CA 0.584 55.497 54.840 0.122 0.000 0.804 39 L CB -0.427 41.689 42.059 0.095 0.000 0.937 39 L HN 0.111 nan 8.230 nan 0.000 0.450 40 R N 1.711 122.340 120.500 0.215 0.000 2.083 40 R HA -0.139 4.202 4.340 0.002 0.000 0.237 40 R C 2.238 178.492 176.300 -0.076 0.000 1.137 40 R CA 1.932 58.128 56.100 0.160 0.000 0.951 40 R CB -0.815 29.549 30.300 0.107 0.000 0.851 40 R HN 0.238 nan 8.270 nan 0.000 0.434 41 A N -0.162 122.643 122.820 -0.024 0.000 1.986 41 A HA -0.125 4.196 4.320 0.002 0.000 0.220 41 A C 2.304 179.859 177.584 -0.049 0.000 1.171 41 A CA 1.921 53.928 52.037 -0.049 0.000 0.640 41 A CB -0.603 18.386 19.000 -0.018 0.000 0.811 41 A HN 0.228 nan 8.150 nan 0.000 0.451 42 V N -1.165 118.752 119.914 0.005 0.000 2.300 42 V HA -0.197 3.924 4.120 0.002 0.000 0.241 42 V C 2.429 178.548 176.094 0.043 0.000 1.034 42 V CA 1.798 64.118 62.300 0.034 0.000 1.021 42 V CB -1.087 30.780 31.823 0.074 0.000 0.662 42 V HN 0.848 nan 8.190 nan 0.000 0.458 43 Y N 1.805 122.105 120.300 0.001 0.000 2.457 43 Y HA 0.001 4.553 4.550 0.004 0.000 0.292 43 Y C 2.273 178.176 175.900 0.004 0.000 1.125 43 Y CA 1.230 59.331 58.100 0.002 0.000 1.254 43 Y CB -0.730 37.731 38.460 0.003 0.000 1.012 43 Y HN 0.497 nan 8.280 nan 0.000 0.555 44 E N 2.665 122.404 120.200 -0.769 0.000 2.409 44 E HA -0.191 4.160 4.350 0.002 0.000 0.198 44 E C 1.128 177.580 176.600 -0.247 0.000 1.024 44 E CA 1.334 57.356 56.400 -0.631 0.000 0.861 44 E CB -0.251 29.137 29.700 -0.521 0.000 0.788 44 E HN 0.771 nan 8.360 nan 0.000 0.521 45 K N 0.239 120.548 120.400 -0.153 0.000 2.506 45 K HA 0.164 4.485 4.320 0.002 0.000 0.204 45 K C -0.239 176.346 176.600 -0.025 0.000 1.045 45 K CA -0.413 55.831 56.287 -0.071 0.000 1.074 45 K CB 0.517 32.980 32.500 -0.061 0.000 0.842 45 K HN -0.128 nan 8.250 nan 0.000 0.514 46 D N 1.260 121.661 120.400 0.000 0.000 2.392 46 D HA 0.272 4.913 4.640 0.002 0.000 0.228 46 D C 0.866 177.194 176.300 0.047 0.000 1.074 46 D CA -0.156 53.866 54.000 0.037 0.000 0.838 46 D CB 1.902 42.745 40.800 0.072 0.000 1.067 46 D HN 0.190 nan 8.370 nan 0.000 0.511 47 A N 4.799 127.638 122.820 0.032 0.000 1.869 47 A HA -0.294 4.027 4.320 0.002 0.000 0.218 47 A C 1.791 179.403 177.584 0.045 0.000 1.203 47 A CA 1.874 53.931 52.037 0.033 0.000 0.638 47 A CB -0.762 18.252 19.000 0.023 0.000 0.831 47 A HN 0.803 nan 8.150 nan 0.000 0.450 48 N N -0.106 118.620 118.700 0.042 0.000 2.205 48 N HA -0.062 4.679 4.740 0.002 0.000 0.186 48 N C 1.905 177.447 175.510 0.055 0.000 1.015 48 N CA 0.936 54.011 53.050 0.042 0.000 0.862 48 N CB -0.254 38.253 38.487 0.033 0.000 0.986 48 N HN 0.552 nan 8.380 nan 0.000 0.429 49 A N 1.190 124.057 122.820 0.078 0.000 1.898 49 A HA -0.055 4.265 4.320 0.002 0.000 0.216 49 A C 2.124 179.787 177.584 0.131 0.000 1.181 49 A CA 0.937 53.039 52.037 0.109 0.000 0.620 49 A CB -0.546 18.567 19.000 0.188 0.000 0.819 49 A HN 0.178 nan 8.150 nan 0.000 0.442 50 L N -0.619 120.685 121.223 0.135 0.000 2.156 50 L HA -0.085 4.256 4.340 0.002 0.000 0.208 50 L C 2.383 179.307 176.870 0.090 0.000 1.095 50 L CA 0.754 55.672 54.840 0.130 0.000 0.770 50 L CB -0.357 41.758 42.059 0.093 0.000 0.914 50 L HN 0.394 nan 8.230 nan 0.000 0.439 51 I N -0.144 120.466 120.570 0.068 0.000 2.202 51 I HA -0.249 3.922 4.170 0.002 0.000 0.242 51 I C 2.771 178.919 176.117 0.053 0.000 1.091 51 I CA 1.121 62.455 61.300 0.056 0.000 1.368 51 I CB -0.465 37.561 38.000 0.043 0.000 1.058 51 I HN 0.169 nan 8.210 nan 0.000 0.410 52 A N 0.399 123.247 122.820 0.047 0.000 2.024 52 A HA -0.145 4.176 4.320 0.002 0.000 0.220 52 A C 2.431 180.032 177.584 0.028 0.000 1.164 52 A CA 1.622 53.677 52.037 0.031 0.000 0.643 52 A CB -0.832 18.180 19.000 0.020 0.000 0.806 52 A HN 0.267 nan 8.150 nan 0.000 0.451 53 V N -0.996 118.944 119.914 0.044 0.000 2.283 53 V HA -0.181 3.939 4.120 0.002 0.000 0.243 53 V C 2.732 178.857 176.094 0.051 0.000 1.039 53 V CA 2.176 64.500 62.300 0.041 0.000 1.016 53 V CB -0.731 31.142 31.823 0.083 0.000 0.650 53 V HN 0.624 nan 8.190 nan 0.000 0.449 54 S N -0.337 115.406 115.700 0.072 0.000 2.402 54 S HA -0.253 4.218 4.470 0.002 0.000 0.233 54 S C 2.084 176.728 174.600 0.074 0.000 1.030 54 S CA 1.699 59.951 58.200 0.087 0.000 1.003 54 S CB -0.355 62.903 63.200 0.097 0.000 0.813 54 S HN 0.628 nan 8.310 nan 0.000 0.477 55 A N 0.425 123.279 122.820 0.056 0.000 1.902 55 A HA -0.008 4.313 4.320 0.002 0.000 0.217 55 A C 2.298 179.904 177.584 0.038 0.000 1.181 55 A CA 1.738 53.803 52.037 0.047 0.000 0.623 55 A CB -0.873 18.146 19.000 0.033 0.000 0.818 55 A HN 0.441 nan 8.150 nan 0.000 0.443 56 V N -0.214 119.720 119.914 0.033 0.000 2.244 56 V HA -0.218 3.903 4.120 0.002 0.000 0.244 56 V C 2.640 178.780 176.094 0.076 0.000 1.042 56 V CA 1.916 64.237 62.300 0.035 0.000 1.006 56 V CB -0.952 30.901 31.823 0.050 0.000 0.641 56 V HN 0.529 nan 8.190 nan 0.000 0.446 57 V N 0.526 120.477 119.914 0.061 0.000 2.568 57 V HA -0.206 3.915 4.120 0.002 0.000 0.253 57 V C 2.408 178.527 176.094 0.041 0.000 1.072 57 V CA 2.234 64.538 62.300 0.007 0.000 1.084 57 V CB -0.711 30.997 31.823 -0.190 0.000 0.676 57 V HN 0.440 nan 8.190 nan 0.000 0.469 58 A N 0.256 123.128 122.820 0.086 0.000 1.877 58 A HA -0.159 4.162 4.320 0.002 0.000 0.216 58 A C 2.375 180.055 177.584 0.159 0.000 1.186 58 A CA 2.607 54.742 52.037 0.162 0.000 0.620 58 A CB -1.380 17.700 19.000 0.135 0.000 0.822 58 A HN 0.574 nan 8.150 nan 0.000 0.443 59 T N -0.669 113.924 114.554 0.065 0.000 2.652 59 T HA -0.178 4.173 4.350 0.002 0.000 0.267 59 T C 1.889 176.587 174.700 -0.004 0.000 1.039 59 T CA 1.657 63.751 62.100 -0.010 0.000 1.153 59 T CB -0.529 68.269 68.868 -0.115 0.000 0.863 59 T HN 0.563 nan 8.240 nan 0.000 0.428 60 H N -0.263 118.846 119.070 0.064 0.000 2.321 60 H HA -0.011 4.561 4.556 0.027 0.000 0.300 60 H C 2.116 177.511 175.328 0.111 0.000 1.087 60 H CA 1.281 57.366 56.048 0.062 0.000 1.319 60 H CB -0.720 29.064 29.762 0.037 0.000 1.379 60 H HN 0.308 nan 8.280 nan 0.000 0.501 61 F N 1.995 122.017 119.950 0.119 0.000 2.250 61 F HA -0.214 4.307 4.527 -0.009 0.000 0.301 61 F C 2.683 178.590 175.800 0.179 0.000 1.077 61 F CA 1.476 59.562 58.000 0.143 0.000 1.348 61 F CB -0.207 38.878 39.000 0.143 0.000 1.040 61 F HN 0.136 nan 8.300 nan 0.000 0.509 62 Q N -0.745 119.121 119.800 0.110 0.000 2.119 62 Q HA -0.149 4.192 4.340 0.002 0.000 0.201 62 Q C 1.955 177.917 176.000 -0.064 0.000 0.972 62 Q CA 2.085 57.905 55.803 0.029 0.000 0.847 62 Q CB -0.112 28.675 28.738 0.082 0.000 0.903 62 Q HN 0.368 nan 8.270 nan 0.000 0.433 63 T N 1.104 115.638 114.554 -0.033 0.000 2.777 63 T HA -0.115 4.236 4.350 0.002 0.000 0.266 63 T C 1.739 176.359 174.700 -0.133 0.000 1.040 63 T CA 1.298 63.363 62.100 -0.059 0.000 1.141 63 T CB -0.192 68.685 68.868 0.016 0.000 0.868 63 T HN 0.488 nan 8.240 nan 0.000 0.444 64 I N 0.636 121.139 120.570 -0.112 0.000 2.617 64 I HA 0.177 4.348 4.170 0.002 0.000 0.256 64 I C 2.430 178.282 176.117 -0.442 0.000 1.167 64 I CA 0.754 61.956 61.300 -0.163 0.000 1.469 64 I CB -0.272 37.752 38.000 0.039 0.000 1.098 64 I HN 0.140 nan 8.210 nan 0.000 0.436 65 A N 1.281 123.772 122.820 -0.548 0.000 1.877 65 A HA -0.051 4.269 4.320 0.002 0.000 0.216 65 A C 2.536 179.463 177.584 -1.095 0.000 1.186 65 A CA 1.680 53.242 52.037 -0.792 0.000 0.620 65 A CB -1.215 17.535 19.000 -0.416 0.000 0.822 65 A HN 0.582 nan 8.150 nan 0.000 0.443 66 A N -0.186 122.108 122.820 -0.878 0.000 1.933 66 A HA 0.180 4.501 4.320 0.002 0.000 0.218 66 A C 2.463 179.676 177.584 -0.619 0.000 1.175 66 A CA 1.952 53.470 52.037 -0.864 0.000 0.628 66 A CB -0.940 17.814 19.000 -0.411 0.000 0.814 66 A HN 1.069 nan 8.150 nan 0.000 0.444 67 A N 0.281 122.804 122.820 -0.495 0.000 1.933 67 A HA -0.180 4.141 4.320 0.002 0.000 0.218 67 A C 1.566 178.869 177.584 -0.468 0.000 1.175 67 A CA 1.782 53.592 52.037 -0.380 0.000 0.628 67 A CB -0.611 18.227 19.000 -0.271 0.000 0.814 67 A HN 0.623 nan 8.150 nan 0.000 0.444 68 N N -0.234 118.020 118.700 -0.742 0.000 2.313 68 N HA 0.165 4.906 4.740 0.002 0.000 0.207 68 N C -0.149 174.934 175.510 -0.711 0.000 1.141 68 N CA 0.553 53.087 53.050 -0.859 0.000 0.830 68 N CB 0.240 37.730 38.487 -1.662 0.000 1.008 68 N HN 0.396 nan 8.380 nan 0.000 0.481 69 D N 0.312 120.350 120.400 -0.603 0.000 2.701 69 D HA -0.296 4.345 4.640 0.002 0.000 0.235 69 D C -0.899 175.268 176.300 -0.222 0.000 1.155 69 D CA 0.594 54.364 54.000 -0.384 0.000 0.649 69 D CB -1.401 39.297 40.800 -0.170 0.000 1.050 69 D HN 0.427 nan 8.370 nan 0.000 0.425 70 Y N -3.577 116.531 120.300 -0.320 0.000 3.825 70 Y HA -0.300 4.246 4.550 -0.007 0.000 0.221 70 Y C 1.184 177.204 175.900 0.199 0.000 1.195 70 Y CA 0.859 58.916 58.100 -0.070 0.000 1.699 70 Y CB -2.279 36.199 38.460 0.029 0.000 1.531 70 Y HN 0.370 nan 8.280 nan 0.000 0.640 71 W N 0.000 121.339 121.300 0.065 0.000 0.000 71 W HA 0.000 4.657 4.660 -0.005 0.000 0.000 71 W CA 0.000 57.382 57.345 0.062 0.000 0.000 71 W CB 0.000 29.506 29.460 0.077 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000