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 2oka_1_D DATA FIRST_RESID 4 DATA SEQUENCE AKPEIVITYC TQCQWLLRAA WLAQELLSTF ADDLGKVCLE PGTGGVFRIT DATA SEQUENCE CDGVQVWERK ADGGFPEAKA LKQRVRDRID PQRD 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.578 177.584 -0.011 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 4 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 5 K N 1.936 122.330 120.400 -0.010 0.000 2.219 5 K HA 0.427 4.763 4.320 0.027 0.000 0.258 5 K C -2.456 174.130 176.600 -0.023 0.000 1.008 5 K CA -1.353 54.925 56.287 -0.015 0.000 0.928 5 K CB 0.269 32.764 32.500 -0.008 0.000 0.983 5 K HN 0.408 nan 8.250 nan 0.000 0.484 6 P HA -0.087 nan 4.420 nan 0.000 0.264 6 P C -1.039 176.236 177.300 -0.042 0.000 1.183 6 P CA 0.340 63.411 63.100 -0.048 0.000 0.763 6 P CB 0.452 32.105 31.700 -0.078 0.000 0.807 7 E N 3.543 123.722 120.200 -0.036 0.000 2.151 7 E HA 0.328 4.694 4.350 0.027 0.000 0.275 7 E C -0.855 175.725 176.600 -0.033 0.000 0.936 7 E CA -0.603 55.780 56.400 -0.028 0.000 0.777 7 E CB 0.616 30.306 29.700 -0.018 0.000 1.108 7 E HN 0.241 nan 8.360 nan 0.000 0.401 8 I N 4.637 125.188 120.570 -0.032 0.000 2.359 8 I HA 0.301 4.487 4.170 0.027 0.000 0.294 8 I C -0.409 175.695 176.117 -0.022 0.000 0.987 8 I CA -0.809 60.470 61.300 -0.034 0.000 1.225 8 I CB 1.492 39.467 38.000 -0.041 0.000 1.366 8 I HN 0.368 nan 8.210 nan 0.000 0.466 9 V N 7.507 127.408 119.914 -0.022 0.000 2.531 9 V HA 0.467 4.603 4.120 0.027 0.000 0.301 9 V C -0.032 176.044 176.094 -0.028 0.000 1.034 9 V CA -0.510 61.781 62.300 -0.014 0.000 0.865 9 V CB 2.398 34.215 31.823 -0.010 0.000 0.995 9 V HN 0.433 nan 8.190 nan 0.000 0.424 10 I N 3.915 124.473 120.570 -0.019 0.000 2.359 10 I HA 0.337 4.523 4.170 0.027 0.000 0.284 10 I C 0.037 176.164 176.117 0.017 0.000 1.018 10 I CA -0.088 61.173 61.300 -0.065 0.000 1.173 10 I CB 1.705 39.666 38.000 -0.065 0.000 1.326 10 I HN 0.518 nan 8.210 nan 0.000 0.462 11 T N 6.190 120.714 114.554 -0.050 0.000 2.733 11 T HA 0.436 4.802 4.350 0.027 0.000 0.294 11 T C -0.659 174.068 174.700 0.044 0.000 0.956 11 T CA -0.289 61.803 62.100 -0.014 0.000 0.987 11 T CB 0.200 69.053 68.868 -0.026 0.000 0.920 11 T HN 0.408 nan 8.240 nan 0.000 0.470 12 Y N 0.047 120.409 120.300 0.103 0.000 2.536 12 Y HA 0.672 5.238 4.550 0.027 0.000 0.347 12 Y C 0.009 176.098 175.900 0.316 0.000 1.000 12 Y CA -2.143 56.168 58.100 0.351 0.000 1.051 12 Y CB 0.334 39.071 38.460 0.461 0.000 1.259 12 Y HN 0.613 nan 8.280 nan 0.000 0.468 13 C N 4.210 123.781 119.300 0.451 0.000 2.555 13 C HA 0.256 4.733 4.460 0.027 0.000 0.385 13 C C 1.743 176.768 174.990 0.058 0.000 1.296 13 C CA 0.711 59.759 59.018 0.049 0.000 1.757 13 C CB -1.070 26.528 27.740 -0.236 0.000 2.445 13 C HN 1.107 nan 8.230 nan 0.000 0.571 14 T N 2.445 116.974 114.554 -0.042 0.000 2.812 14 T HA -0.135 4.232 4.350 0.027 0.000 0.264 14 T C 1.519 176.224 174.700 0.009 0.000 1.042 14 T CA 1.228 63.380 62.100 0.086 0.000 1.140 14 T CB -0.228 68.654 68.868 0.024 0.000 0.870 14 T HN 0.800 nan 8.240 nan 0.000 0.445 15 Q N 0.487 120.239 119.800 -0.080 0.000 2.226 15 Q HA 0.003 4.359 4.340 0.027 0.000 0.204 15 Q C 2.556 178.450 176.000 -0.177 0.000 0.975 15 Q CA 1.076 56.819 55.803 -0.101 0.000 0.866 15 Q CB -0.963 27.714 28.738 -0.102 0.000 0.915 15 Q HN 0.669 nan 8.270 nan 0.000 0.440 16 C N 0.743 119.826 119.300 -0.360 0.000 2.511 16 C HA 0.034 4.510 4.460 0.027 0.000 0.277 16 C C 0.722 175.446 174.990 -0.442 0.000 1.451 16 C CA -0.309 58.324 59.018 -0.643 0.000 1.735 16 C CB -0.611 26.123 27.740 -1.676 0.000 1.704 16 C HN 0.470 nan 8.230 nan 0.000 0.571 17 Q N -1.382 118.332 119.800 -0.143 0.000 2.481 17 Q HA -0.175 4.181 4.340 0.027 0.000 0.283 17 Q C -0.175 175.976 176.000 0.252 0.000 1.292 17 Q CA 0.729 56.565 55.803 0.054 0.000 0.819 17 Q CB -1.832 26.935 28.738 0.048 0.000 1.202 17 Q HN 0.870 nan 8.270 nan 0.000 0.446 18 W N -0.300 121.086 121.300 0.143 0.000 3.316 18 W HA 0.218 4.902 4.660 0.039 0.000 0.327 18 W C 1.602 178.091 176.519 -0.051 0.000 1.232 18 W CA -0.305 57.098 57.345 0.097 0.000 1.805 18 W CB -0.577 29.053 29.460 0.283 0.000 1.090 18 W HN 0.342 nan 8.180 nan 0.000 0.654 19 L N 0.766 121.987 121.223 -0.003 0.000 2.012 19 L HA -0.201 4.156 4.340 0.027 0.000 0.210 19 L C 2.081 178.837 176.870 -0.191 0.000 1.073 19 L CA 1.856 56.427 54.840 -0.449 0.000 0.748 19 L CB -1.082 40.874 42.059 -0.172 0.000 0.891 19 L HN -0.112 nan 8.230 nan 0.000 0.431 20 L N 0.404 121.604 121.223 -0.038 0.000 1.956 20 L HA -0.253 4.103 4.340 0.027 0.000 0.216 20 L C 2.991 179.891 176.870 0.051 0.000 1.073 20 L CA 2.622 57.461 54.840 -0.002 0.000 0.762 20 L CB -1.079 40.975 42.059 -0.008 0.000 0.889 20 L HN 0.530 nan 8.230 nan 0.000 0.433 21 R N -0.813 119.713 120.500 0.044 0.000 2.152 21 R HA -0.072 4.285 4.340 0.027 0.000 0.232 21 R C 1.989 178.441 176.300 0.253 0.000 1.117 21 R CA 1.299 57.488 56.100 0.147 0.000 0.981 21 R CB -0.796 29.424 30.300 -0.133 0.000 0.870 21 R HN 0.300 nan 8.270 nan 0.000 0.451 22 A N 1.666 124.592 122.820 0.178 0.000 1.898 22 A HA 0.081 4.417 4.320 0.027 0.000 0.216 22 A C 2.482 180.084 177.584 0.031 0.000 1.181 22 A CA 1.351 53.479 52.037 0.151 0.000 0.620 22 A CB -0.577 18.389 19.000 -0.057 0.000 0.819 22 A HN 0.513 nan 8.150 nan 0.000 0.442 23 A N -1.585 121.235 122.820 0.000 0.000 2.014 23 A HA -0.051 4.285 4.320 0.027 0.000 0.218 23 A C 1.903 179.534 177.584 0.078 0.000 1.163 23 A CA 1.431 53.477 52.037 0.015 0.000 0.652 23 A CB -0.743 18.259 19.000 0.004 0.000 0.808 23 A HN 0.896 nan 8.150 nan 0.000 0.449 24 W N 0.796 122.072 121.300 -0.041 0.000 2.379 24 W HA -0.113 4.556 4.660 0.014 0.000 0.307 24 W C 1.557 178.061 176.519 -0.024 0.000 1.200 24 W CA 1.695 59.016 57.345 -0.039 0.000 1.297 24 W CB -0.620 28.804 29.460 -0.059 0.000 1.140 24 W HN 0.205 nan 8.180 nan 0.000 0.507 25 L N 0.993 121.943 121.223 -0.455 0.000 2.083 25 L HA -0.164 4.192 4.340 0.027 0.000 0.209 25 L C 2.764 179.434 176.870 -0.333 0.000 1.083 25 L CA 1.433 55.880 54.840 -0.655 0.000 0.752 25 L CB -1.382 40.441 42.059 -0.393 0.000 0.899 25 L HN 0.144 nan 8.230 nan 0.000 0.433 26 A N -0.318 122.404 122.820 -0.164 0.000 1.902 26 A HA -0.253 4.083 4.320 0.027 0.000 0.217 26 A C 2.231 179.766 177.584 -0.082 0.000 1.181 26 A CA 1.616 53.600 52.037 -0.089 0.000 0.623 26 A CB -0.439 18.539 19.000 -0.038 0.000 0.818 26 A HN 0.490 nan 8.150 nan 0.000 0.443 27 Q N -0.803 118.946 119.800 -0.084 0.000 2.119 27 Q HA -0.142 4.215 4.340 0.027 0.000 0.201 27 Q C 1.943 177.888 176.000 -0.093 0.000 0.972 27 Q CA 1.150 56.922 55.803 -0.051 0.000 0.847 27 Q CB -0.160 28.582 28.738 0.005 0.000 0.903 27 Q HN 0.600 nan 8.270 nan 0.000 0.433 28 E N 0.890 120.963 120.200 -0.211 0.000 2.085 28 E HA -0.169 4.198 4.350 0.027 0.000 0.194 28 E C 2.105 178.619 176.600 -0.144 0.000 0.994 28 E CA 0.961 57.224 56.400 -0.228 0.000 0.801 28 E CB -0.132 29.291 29.700 -0.462 0.000 0.743 28 E HN 0.391 nan 8.360 nan 0.000 0.453 29 L N 0.247 121.412 121.223 -0.098 0.000 2.027 29 L HA -0.139 4.218 4.340 0.027 0.000 0.206 29 L C 2.629 179.558 176.870 0.099 0.000 1.074 29 L CA 0.745 55.625 54.840 0.066 0.000 0.745 29 L CB -0.425 41.679 42.059 0.075 0.000 0.898 29 L HN 0.096 nan 8.230 nan 0.000 0.433 30 L N -0.313 120.929 121.223 0.032 0.000 2.191 30 L HA -0.159 4.198 4.340 0.027 0.000 0.212 30 L C 2.696 179.569 176.870 0.005 0.000 1.103 30 L CA 1.302 56.163 54.840 0.036 0.000 0.769 30 L CB -0.429 41.639 42.059 0.015 0.000 0.908 30 L HN 0.382 nan 8.230 nan 0.000 0.438 31 S N -2.370 113.309 115.700 -0.036 0.000 2.478 31 S HA -0.097 4.389 4.470 0.027 0.000 0.222 31 S C 1.891 176.421 174.600 -0.117 0.000 1.008 31 S CA 0.770 58.936 58.200 -0.057 0.000 0.928 31 S CB -0.331 62.838 63.200 -0.050 0.000 0.781 31 S HN 0.514 nan 8.310 nan 0.000 0.518 32 T N -1.980 112.446 114.554 -0.213 0.000 3.037 32 T HA 0.317 4.683 4.350 0.027 0.000 0.252 32 T C 0.315 174.673 174.700 -0.570 0.000 1.073 32 T CA -0.137 61.706 62.100 -0.429 0.000 1.091 32 T CB -0.370 68.117 68.868 -0.635 0.000 0.935 32 T HN 0.299 nan 8.240 nan 0.000 0.488 33 F N 0.997 120.930 119.950 -0.030 0.000 2.850 33 F HA 0.736 5.278 4.527 0.025 0.000 0.329 33 F C 1.849 177.637 175.800 -0.020 0.000 1.182 33 F CA -1.153 56.833 58.000 -0.024 0.000 1.270 33 F CB -0.174 38.809 39.000 -0.027 0.000 0.979 33 F HN 0.195 nan 8.300 nan 0.000 0.506 34 A N -0.029 122.840 122.820 0.083 0.000 1.927 34 A HA -0.229 4.107 4.320 0.027 0.000 0.220 34 A C 1.985 179.605 177.584 0.060 0.000 1.185 34 A CA 2.474 54.545 52.037 0.056 0.000 0.639 34 A CB -0.363 18.648 19.000 0.018 0.000 0.820 34 A HN 0.296 nan 8.150 nan 0.000 0.451 35 D N -0.457 119.981 120.400 0.065 0.000 2.305 35 D HA -0.021 4.636 4.640 0.027 0.000 0.206 35 D C 0.731 177.067 176.300 0.060 0.000 0.974 35 D CA 0.848 54.880 54.000 0.052 0.000 0.871 35 D CB -0.213 40.612 40.800 0.042 0.000 0.947 35 D HN 0.496 nan 8.370 nan 0.000 0.516 36 D N -0.069 120.389 120.400 0.096 0.000 2.360 36 D HA 0.027 4.684 4.640 0.027 0.000 0.210 36 D C 0.206 176.520 176.300 0.022 0.000 1.047 36 D CA -0.049 53.990 54.000 0.065 0.000 0.854 36 D CB 1.094 41.949 40.800 0.092 0.000 0.936 36 D HN 0.075 nan 8.370 nan 0.000 0.514 37 L N 0.525 121.773 121.223 0.042 0.000 2.307 37 L HA 0.376 4.732 4.340 0.027 0.000 0.284 37 L C 1.571 178.447 176.870 0.009 0.000 1.023 37 L CA -0.307 54.538 54.840 0.009 0.000 0.810 37 L CB 1.727 43.805 42.059 0.031 0.000 1.231 37 L HN -0.107 nan 8.230 nan 0.000 0.423 38 G N 3.196 111.993 108.800 -0.006 0.000 2.424 38 G HA2 -0.015 3.962 3.960 0.027 0.000 0.214 38 G HA3 -0.015 3.962 3.960 0.027 0.000 0.214 38 G C 0.063 174.965 174.900 0.003 0.000 1.202 38 G CA 0.564 45.663 45.100 -0.002 0.000 0.793 38 G HN 0.635 nan 8.290 nan 0.000 0.534 39 K N -1.609 118.791 120.400 -0.001 0.000 2.622 39 K HA 0.503 4.839 4.320 0.027 0.000 0.273 39 K C -2.156 174.444 176.600 -0.000 0.000 0.957 39 K CA -0.854 55.435 56.287 0.004 0.000 0.861 39 K CB 1.730 34.233 32.500 0.005 0.000 1.405 39 K HN -0.096 nan 8.250 nan 0.000 0.406 40 V N 1.757 121.673 119.914 0.004 0.000 2.370 40 V HA 0.366 4.503 4.120 0.027 0.000 0.283 40 V C -0.491 175.608 176.094 0.009 0.000 1.023 40 V CA -0.542 61.758 62.300 0.001 0.000 0.857 40 V CB 1.172 32.994 31.823 -0.001 0.000 0.985 40 V HN 0.876 nan 8.190 nan 0.000 0.443 41 C N 5.948 125.255 119.300 0.012 0.000 2.411 41 C HA 0.672 5.149 4.460 0.027 0.000 0.330 41 C C 0.012 175.032 174.990 0.051 0.000 1.224 41 C CA -0.955 58.080 59.018 0.029 0.000 1.770 41 C CB 0.858 28.613 27.740 0.024 0.000 2.297 41 C HN 0.719 nan 8.230 nan 0.000 0.507 42 L N 2.670 123.946 121.223 0.089 0.000 2.287 42 L HA 0.503 4.859 4.340 0.027 0.000 0.287 42 L C 0.115 177.109 176.870 0.208 0.000 1.022 42 L CA 0.138 55.087 54.840 0.181 0.000 0.814 42 L CB 0.913 43.081 42.059 0.182 0.000 1.217 42 L HN 0.726 nan 8.230 nan 0.000 0.420 43 E N 6.471 126.785 120.200 0.189 0.000 2.182 43 E HA 0.365 4.731 4.350 0.027 0.000 0.258 43 E C -2.522 173.958 176.600 -0.199 0.000 0.879 43 E CA -2.059 54.360 56.400 0.031 0.000 0.754 43 E CB 1.755 31.454 29.700 -0.002 0.000 1.162 43 E HN 0.220 nan 8.360 nan 0.000 0.419 44 P HA 0.106 nan 4.420 nan 0.000 0.265 44 P C -0.291 176.784 177.300 -0.376 0.000 1.193 44 P CA 0.226 62.963 63.100 -0.604 0.000 0.765 44 P CB 1.458 33.008 31.700 -0.251 0.000 0.823 45 G N 1.790 110.344 108.800 -0.410 0.000 3.135 45 G HA2 0.809 4.786 3.960 0.027 0.000 0.278 45 G HA3 0.809 4.786 3.960 0.027 0.000 0.278 45 G C -0.870 173.951 174.900 -0.132 0.000 1.302 45 G CA -0.465 44.524 45.100 -0.185 0.000 0.880 45 G HN 0.636 nan 8.290 nan 0.000 0.574 46 T N -4.867 109.649 114.554 -0.063 0.000 2.754 46 T HA 0.550 4.916 4.350 0.027 0.000 0.296 46 T C 0.718 175.405 174.700 -0.021 0.000 1.205 46 T CA 0.416 62.484 62.100 -0.054 0.000 1.009 46 T CB 1.167 70.006 68.868 -0.048 0.000 1.368 46 T HN 2.390 nan 8.240 nan 0.000 0.509 47 G N -0.134 108.644 108.800 -0.036 0.000 2.372 47 G HA2 0.247 4.223 3.960 0.027 0.000 0.297 47 G HA3 0.247 4.223 3.960 0.027 0.000 0.297 47 G C 1.284 176.204 174.900 0.034 0.000 1.005 47 G CA 0.702 45.797 45.100 -0.009 0.000 1.173 47 G HN 2.485 nan 8.290 nan 0.000 0.511 48 G N -2.207 106.581 108.800 -0.021 0.000 2.233 48 G HA2 -0.007 3.970 3.960 0.027 0.000 0.270 48 G HA3 -0.007 3.970 3.960 0.027 0.000 0.270 48 G C 0.894 176.060 174.900 0.443 0.000 1.011 48 G CA 0.914 46.086 45.100 0.120 0.000 0.762 48 G HN 2.141 nan 8.290 nan 0.000 0.511 49 V N -0.677 119.442 119.914 0.342 0.000 2.686 49 V HA 0.727 4.863 4.120 0.027 0.000 0.295 49 V C -0.121 176.378 176.094 0.674 0.000 1.055 49 V CA -0.145 62.388 62.300 0.387 0.000 1.050 49 V CB 1.228 33.166 31.823 0.193 0.000 0.984 49 V HN 0.707 nan 8.190 nan 0.000 0.482 50 F N 7.166 127.352 119.950 0.392 0.000 3.358 50 F HA 0.543 5.089 4.527 0.032 0.000 0.396 50 F C -0.449 175.528 175.800 0.296 0.000 1.225 50 F CA -0.550 57.690 58.000 0.399 0.000 1.280 50 F CB 0.547 39.779 39.000 0.387 0.000 2.012 50 F HN 0.572 nan 8.300 nan 0.000 0.685 51 R N 5.033 125.517 120.500 -0.027 0.000 2.750 51 R HA 0.839 5.196 4.340 0.027 0.000 0.281 51 R C -1.667 174.585 176.300 -0.080 0.000 0.972 51 R CA -0.634 55.482 56.100 0.027 0.000 0.912 51 R CB 1.724 32.053 30.300 0.048 0.000 1.187 51 R HN 0.568 nan 8.270 nan 0.000 0.464 52 I N 2.844 123.430 120.570 0.026 0.000 2.499 52 I HA 0.325 4.511 4.170 0.027 0.000 0.288 52 I C -0.491 175.643 176.117 0.028 0.000 1.048 52 I CA -0.803 60.494 61.300 -0.006 0.000 1.062 52 I CB 2.324 40.329 38.000 0.008 0.000 1.238 52 I HN 0.726 nan 8.210 nan 0.000 0.426 53 T N 1.410 115.963 114.554 -0.002 0.000 2.908 53 T HA 0.501 4.868 4.350 0.027 0.000 0.290 53 T C -0.850 173.839 174.700 -0.018 0.000 1.034 53 T CA -0.781 61.318 62.100 -0.002 0.000 1.010 53 T CB 1.948 70.812 68.868 -0.006 0.000 1.068 53 T HN 0.636 nan 8.240 nan 0.000 0.481 54 C N 3.166 122.453 119.300 -0.023 0.000 2.344 54 C HA 0.529 5.006 4.460 0.027 0.000 0.326 54 C C -0.109 174.859 174.990 -0.036 0.000 1.201 54 C CA -0.166 58.827 59.018 -0.042 0.000 1.410 54 C CB -1.458 26.247 27.740 -0.059 0.000 2.070 54 C HN 1.043 nan 8.230 nan 0.000 0.445 55 D N 4.091 124.470 120.400 -0.034 0.000 2.708 55 D HA -0.168 4.489 4.640 0.027 0.000 0.236 55 D C 1.233 177.521 176.300 -0.021 0.000 1.146 55 D CA 2.234 56.218 54.000 -0.027 0.000 0.662 55 D CB -1.141 39.641 40.800 -0.031 0.000 1.059 55 D HN 1.576 nan 8.370 nan 0.000 0.428 56 G N -2.365 106.425 108.800 -0.017 0.000 2.284 56 G HA2 -0.351 3.625 3.960 0.027 0.000 0.247 56 G HA3 -0.351 3.625 3.960 0.027 0.000 0.247 56 G C 0.437 175.330 174.900 -0.012 0.000 1.012 56 G CA 0.186 45.278 45.100 -0.013 0.000 0.618 56 G HN 0.626 nan 8.290 nan 0.000 0.521 57 V N 2.562 122.467 119.914 -0.014 0.000 2.455 57 V HA 0.398 4.534 4.120 0.027 0.000 0.273 57 V C 0.926 177.018 176.094 -0.004 0.000 1.045 57 V CA 0.059 62.352 62.300 -0.011 0.000 0.976 57 V CB 1.553 33.367 31.823 -0.014 0.000 0.993 57 V HN 0.558 nan 8.190 nan 0.000 0.475 58 Q N 3.538 123.338 119.800 -0.000 0.000 2.274 58 Q HA 0.115 4.471 4.340 0.027 0.000 0.280 58 Q C 0.181 176.198 176.000 0.027 0.000 1.047 58 Q CA 0.060 55.870 55.803 0.012 0.000 0.907 58 Q CB 1.034 29.773 28.738 0.001 0.000 1.171 58 Q HN 0.648 nan 8.270 nan 0.000 0.381 59 V N 5.890 125.844 119.914 0.067 0.000 3.645 59 V HA 0.231 4.367 4.120 0.027 0.000 0.275 59 V C -0.258 175.985 176.094 0.248 0.000 1.356 59 V CA -0.160 62.206 62.300 0.110 0.000 1.051 59 V CB 0.374 32.247 31.823 0.084 0.000 0.828 59 V HN 0.766 nan 8.190 nan 0.000 0.441 60 W N 0.489 121.783 121.300 -0.011 0.000 3.645 60 W HA 0.452 5.119 4.660 0.011 0.000 0.285 60 W C -2.350 174.177 176.519 0.013 0.000 1.266 60 W CA -0.398 56.953 57.345 0.011 0.000 1.212 60 W CB 1.531 31.016 29.460 0.041 0.000 1.306 60 W HN -0.084 nan 8.180 nan 0.000 0.552 61 E N 5.055 125.075 120.200 -0.301 0.000 2.307 61 E HA 0.189 4.555 4.350 0.027 0.000 0.280 61 E C 0.643 177.103 176.600 -0.232 0.000 0.900 61 E CA -0.345 56.006 56.400 -0.081 0.000 0.790 61 E CB 2.133 31.779 29.700 -0.090 0.000 1.261 61 E HN 0.736 nan 8.360 nan 0.000 0.405 62 R N 3.278 123.823 120.500 0.075 0.000 2.168 62 R HA -0.248 4.108 4.340 0.027 0.000 0.242 62 R C 1.476 177.677 176.300 -0.166 0.000 1.123 62 R CA 2.685 58.757 56.100 -0.046 0.000 0.928 62 R CB 0.093 30.381 30.300 -0.021 0.000 0.873 62 R HN 0.423 nan 8.270 nan 0.000 0.434 63 K N -0.527 119.816 120.400 -0.094 0.000 2.002 63 K HA -0.115 4.221 4.320 0.027 0.000 0.209 63 K C 2.203 178.711 176.600 -0.153 0.000 1.048 63 K CA 1.442 57.673 56.287 -0.093 0.000 0.930 63 K CB -0.278 32.200 32.500 -0.037 0.000 0.714 63 K HN 0.303 nan 8.250 nan 0.000 0.438 64 A N 2.048 124.758 122.820 -0.184 0.000 1.873 64 A HA -0.224 4.113 4.320 0.027 0.000 0.218 64 A C 1.527 178.919 177.584 -0.320 0.000 1.193 64 A CA 2.135 54.040 52.037 -0.219 0.000 0.629 64 A CB -0.458 18.412 19.000 -0.217 0.000 0.826 64 A HN 0.271 nan 8.150 nan 0.000 0.447 65 D N -1.053 119.019 120.400 -0.546 0.000 2.339 65 D HA 0.263 4.920 4.640 0.027 0.000 0.217 65 D C 0.932 176.968 176.300 -0.439 0.000 1.050 65 D CA 0.883 54.443 54.000 -0.734 0.000 0.856 65 D CB -0.133 39.589 40.800 -1.797 0.000 0.922 65 D HN 0.626 nan 8.370 nan 0.000 0.518 66 G N 0.930 109.562 108.800 -0.280 0.000 2.392 66 G HA2 0.035 4.012 3.960 0.027 0.000 0.290 66 G HA3 0.035 4.012 3.960 0.027 0.000 0.290 66 G C 0.691 175.541 174.900 -0.084 0.000 1.032 66 G CA 0.390 45.405 45.100 -0.143 0.000 1.269 66 G HN 0.711 nan 8.290 nan 0.000 0.511 67 G N -0.734 107.957 108.800 -0.181 0.000 2.378 67 G HA2 0.331 4.307 3.960 0.027 0.000 0.198 67 G HA3 0.331 4.307 3.960 0.027 0.000 0.198 67 G C -0.360 174.292 174.900 -0.413 0.000 1.223 67 G CA -0.213 44.682 45.100 -0.341 0.000 1.088 67 G HN 1.295 nan 8.290 nan 0.000 0.530 68 F N 2.595 122.611 119.950 0.110 0.000 2.480 68 F HA 0.638 5.175 4.527 0.016 0.000 0.329 68 F C -1.357 174.323 175.800 -0.201 0.000 1.091 68 F CA -1.642 56.293 58.000 -0.108 0.000 0.972 68 F CB 1.868 40.607 39.000 -0.435 0.000 1.150 68 F HN 0.379 nan 8.300 nan 0.000 0.467 69 P HA 0.088 nan 4.420 nan 0.000 0.275 69 P C -0.750 176.395 177.300 -0.258 0.000 1.228 69 P CA -0.248 62.322 63.100 -0.882 0.000 0.786 69 P CB 1.062 31.839 31.700 -1.539 0.000 0.927 70 E N 0.894 121.023 120.200 -0.118 0.000 2.343 70 E HA 0.203 4.569 4.350 0.027 0.000 0.269 70 E C 1.323 177.888 176.600 -0.058 0.000 1.047 70 E CA -0.363 56.057 56.400 0.032 0.000 0.874 70 E CB 1.344 31.079 29.700 0.058 0.000 1.033 70 E HN 0.466 nan 8.360 nan 0.000 0.409 71 A N 3.837 126.648 122.820 -0.014 0.000 1.892 71 A HA -0.278 4.058 4.320 0.027 0.000 0.218 71 A C 2.030 179.566 177.584 -0.079 0.000 1.188 71 A CA 2.231 54.176 52.037 -0.153 0.000 0.631 71 A CB -0.337 18.616 19.000 -0.079 0.000 0.822 71 A HN 0.658 nan 8.150 nan 0.000 0.447 72 K N -0.488 119.905 120.400 -0.012 0.000 2.032 72 K HA -0.139 4.197 4.320 0.027 0.000 0.209 72 K C 2.187 178.798 176.600 0.018 0.000 1.048 72 K CA 1.437 57.727 56.287 0.005 0.000 0.927 72 K CB -0.388 32.126 32.500 0.023 0.000 0.712 72 K HN 0.381 nan 8.250 nan 0.000 0.441 73 A N 1.145 123.976 122.820 0.020 0.000 1.908 73 A HA -0.175 4.161 4.320 0.027 0.000 0.218 73 A C 2.063 179.675 177.584 0.047 0.000 1.181 73 A CA 1.565 53.635 52.037 0.055 0.000 0.627 73 A CB -0.671 18.382 19.000 0.087 0.000 0.818 73 A HN 0.411 nan 8.150 nan 0.000 0.445 74 L N -0.257 120.939 121.223 -0.045 0.000 2.093 74 L HA -0.096 4.261 4.340 0.027 0.000 0.208 74 L C 2.174 179.065 176.870 0.035 0.000 1.085 74 L CA 2.162 56.971 54.840 -0.051 0.000 0.755 74 L CB -0.483 41.460 42.059 -0.194 0.000 0.904 74 L HN 0.347 nan 8.230 nan 0.000 0.435 75 K N -0.943 119.494 120.400 0.063 0.000 2.097 75 K HA -0.176 4.161 4.320 0.027 0.000 0.206 75 K C 2.084 178.825 176.600 0.234 0.000 1.049 75 K CA 1.663 58.081 56.287 0.219 0.000 0.933 75 K CB -0.194 32.376 32.500 0.116 0.000 0.717 75 K HN 0.495 nan 8.250 nan 0.000 0.442 76 Q N 0.377 120.255 119.800 0.131 0.000 2.084 76 Q HA -0.110 4.247 4.340 0.027 0.000 0.202 76 Q C 2.101 178.154 176.000 0.088 0.000 0.978 76 Q CA 1.273 57.143 55.803 0.112 0.000 0.844 76 Q CB -0.014 28.774 28.738 0.083 0.000 0.898 76 Q HN 0.255 nan 8.270 nan 0.000 0.426 77 R N -0.183 120.367 120.500 0.083 0.000 2.115 77 R HA -0.069 4.287 4.340 0.027 0.000 0.230 77 R C 2.228 178.532 176.300 0.006 0.000 1.111 77 R CA 1.110 57.248 56.100 0.062 0.000 0.976 77 R CB -0.162 30.203 30.300 0.107 0.000 0.870 77 R HN 0.117 nan 8.270 nan 0.000 0.445 78 V N 1.398 121.296 119.914 -0.027 0.000 2.488 78 V HA -0.175 3.962 4.120 0.027 0.000 0.246 78 V C 2.589 178.516 176.094 -0.279 0.000 1.046 78 V CA 1.403 63.591 62.300 -0.185 0.000 1.053 78 V CB -0.601 31.044 31.823 -0.296 0.000 0.679 78 V HN 0.307 nan 8.190 nan 0.000 0.458 79 R N 0.739 121.167 120.500 -0.119 0.000 2.073 79 R HA -0.206 4.151 4.340 0.027 0.000 0.234 79 R C 1.862 178.143 176.300 -0.032 0.000 1.134 79 R CA 2.279 58.361 56.100 -0.029 0.000 0.952 79 R CB -0.767 29.657 30.300 0.206 0.000 0.850 79 R HN 0.443 nan 8.270 nan 0.000 0.433 80 D N 0.390 120.787 120.400 -0.005 0.000 2.190 80 D HA -0.165 4.491 4.640 0.027 0.000 0.200 80 D C 2.025 178.308 176.300 -0.028 0.000 0.992 80 D CA 1.237 55.235 54.000 -0.004 0.000 0.854 80 D CB -0.104 40.702 40.800 0.010 0.000 0.936 80 D HN 0.388 nan 8.370 nan 0.000 0.462 81 R N -0.712 119.754 120.500 -0.057 0.000 2.189 81 R HA 0.116 4.472 4.340 0.027 0.000 0.203 81 R C 1.642 177.891 176.300 -0.084 0.000 1.012 81 R CA 0.186 56.248 56.100 -0.063 0.000 1.015 81 R CB 0.310 30.571 30.300 -0.066 0.000 0.938 81 R HN 0.113 nan 8.270 nan 0.000 0.472 82 I N 0.041 120.532 120.570 -0.132 0.000 3.339 82 I HA 0.009 4.195 4.170 0.027 0.000 0.285 82 I C -0.119 175.946 176.117 -0.086 0.000 1.201 82 I CA 0.793 62.006 61.300 -0.145 0.000 1.434 82 I CB 0.585 38.412 38.000 -0.288 0.000 1.152 82 I HN -0.100 nan 8.210 nan 0.000 0.443 83 D N -1.047 119.318 120.400 -0.058 0.000 2.934 83 D HA 0.177 4.834 4.640 0.027 0.000 0.249 83 D C -2.027 174.282 176.300 0.015 0.000 1.293 83 D CA -1.448 52.551 54.000 -0.001 0.000 0.812 83 D CB 0.894 41.721 40.800 0.045 0.000 1.439 83 D HN -0.146 nan 8.370 nan 0.000 0.555 84 P HA -0.195 nan 4.420 nan 0.000 0.219 84 P C -0.034 177.280 177.300 0.024 0.000 1.161 84 P CA 1.546 64.653 63.100 0.011 0.000 0.909 84 P CB 0.075 31.777 31.700 0.004 0.000 0.793 85 Q N 0.109 119.923 119.800 0.024 0.000 2.406 85 Q HA 0.469 4.825 4.340 0.027 0.000 0.242 85 Q C -0.090 175.933 176.000 0.038 0.000 1.036 85 Q CA -0.469 55.350 55.803 0.027 0.000 0.904 85 Q CB 1.188 29.937 28.738 0.020 0.000 1.244 85 Q HN -0.043 nan 8.270 nan 0.000 0.478 86 R N 2.383 122.911 120.500 0.046 0.000 3.170 86 R HA 0.132 4.488 4.340 0.027 0.000 0.257 86 R C -1.817 174.514 176.300 0.051 0.000 1.139 86 R CA -0.272 55.862 56.100 0.057 0.000 1.158 86 R CB 1.486 31.843 30.300 0.096 0.000 1.269 86 R HN 0.789 nan 8.270 nan 0.000 0.459 87 D N 0.000 120.420 120.400 0.033 0.000 6.856 87 D HA 0.000 4.656 4.640 0.027 0.000 0.175 87 D CA 0.000 54.014 54.000 0.023 0.000 0.868 87 D CB 0.000 40.808 40.800 0.014 0.000 0.688 87 D HN 0.000 nan 8.370 nan 0.000 0.683