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 2d2a_1_B DATA FIRST_RESID 5 DATA SEQUENCE SGTFNPQDFA WQGLTLTPAA AIHIRELVAK QPGMVGVRLG VKQXXXXGFG DATA SEQUENCE YVLDSVSEPD KDDLLFEHDG AKLFVPLQAM PFIDGTEVDF VREGLNQIFK DATA SEQUENCE FHNPKA 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.620 174.600 0.033 0.000 1.055 5 S CA 0.000 58.213 58.200 0.022 0.000 1.107 5 S CB 0.000 63.214 63.200 0.023 0.000 0.593 6 G N 2.148 110.977 108.800 0.048 0.000 2.763 6 G HA2 0.313 4.273 3.960 -0.000 0.000 0.338 6 G HA3 0.313 4.273 3.960 -0.000 0.000 0.338 6 G C 0.115 175.063 174.900 0.080 0.000 0.205 6 G CA 1.563 46.713 45.100 0.083 0.000 1.196 6 G HN 1.476 nan 8.290 nan 0.000 0.417 7 T N 2.113 116.723 114.554 0.094 0.000 3.172 7 T HA 0.636 4.986 4.350 -0.000 0.000 0.320 7 T C -0.407 174.335 174.700 0.071 0.000 1.085 7 T CA -0.530 61.568 62.100 -0.003 0.000 1.052 7 T CB 0.604 69.450 68.868 -0.037 0.000 1.107 7 T HN 1.072 nan 8.240 nan 0.000 0.458 8 F N 2.646 122.629 119.950 0.056 0.000 2.849 8 F HA 0.780 5.307 4.527 -0.000 0.000 0.341 8 F C -0.765 175.048 175.800 0.021 0.000 1.185 8 F CA -1.408 56.643 58.000 0.086 0.000 1.007 8 F CB 1.364 40.487 39.000 0.206 0.000 1.454 8 F HN 0.592 nan 8.300 nan 0.000 0.518 9 N N 0.355 119.285 118.700 0.384 0.000 2.616 9 N HA 0.285 5.025 4.740 -0.000 0.000 0.281 9 N C -2.502 172.804 175.510 -0.339 0.000 1.145 9 N CA -1.489 51.593 53.050 0.052 0.000 0.919 9 N CB 2.343 40.834 38.487 0.006 0.000 1.509 9 N HN 0.388 nan 8.380 nan 0.000 0.537 10 P HA -0.068 nan 4.420 nan 0.000 0.239 10 P C 0.881 177.939 177.300 -0.403 0.000 1.184 10 P CA 0.971 63.172 63.100 -1.498 0.000 0.760 10 P CB 0.297 31.514 31.700 -0.805 0.000 0.884 11 Q N 0.191 119.907 119.800 -0.140 0.000 2.389 11 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 11 Q C 1.283 177.356 176.000 0.122 0.000 0.944 11 Q CA 1.130 56.975 55.803 0.069 0.000 0.908 11 Q CB -0.811 27.953 28.738 0.043 0.000 1.002 11 Q HN 0.284 nan 8.270 nan 0.000 0.493 12 D N -0.952 119.478 120.400 0.051 0.000 2.462 12 D HA 0.194 4.834 4.640 -0.000 0.000 0.221 12 D C -0.621 175.774 176.300 0.158 0.000 1.173 12 D CA -0.440 53.626 54.000 0.110 0.000 0.831 12 D CB 0.029 40.883 40.800 0.090 0.000 1.001 12 D HN 0.314 nan 8.370 nan 0.000 0.499 13 F N 2.101 121.966 119.950 -0.141 0.000 2.450 13 F HA 0.359 4.886 4.527 -0.000 0.000 0.339 13 F C 1.117 176.512 175.800 -0.676 0.000 1.146 13 F CA -1.830 55.854 58.000 -0.526 0.000 1.267 13 F CB 0.421 38.795 39.000 -1.042 0.000 1.178 13 F HN -0.170 nan 8.300 nan 0.000 0.585 14 A N 3.940 126.490 122.820 -0.451 0.000 2.252 14 A HA 0.452 4.772 4.320 -0.000 0.000 0.309 14 A C -1.175 176.153 177.584 -0.428 0.000 1.285 14 A CA -0.492 51.361 52.037 -0.305 0.000 0.900 14 A CB -0.270 18.621 19.000 -0.180 0.000 1.157 14 A HN 0.697 nan 8.150 nan 0.000 0.536 15 W N 0.792 122.171 121.300 0.132 0.000 2.448 15 W HA 0.425 5.084 4.660 -0.000 0.000 0.339 15 W C 1.425 178.008 176.519 0.108 0.000 1.124 15 W CA -0.477 56.949 57.345 0.135 0.000 1.262 15 W CB 1.188 30.783 29.460 0.225 0.000 1.251 15 W HN 0.807 nan 8.180 nan 0.000 0.597 16 Q N 1.700 121.699 119.800 0.331 0.000 2.172 16 Q HA 0.154 4.494 4.340 -0.000 0.000 0.200 16 Q C 0.945 177.052 176.000 0.178 0.000 0.964 16 Q CA 1.448 57.360 55.803 0.182 0.000 0.855 16 Q CB -0.182 28.626 28.738 0.116 0.000 0.918 16 Q HN 0.777 nan 8.270 nan 0.000 0.444 17 G N -0.042 108.872 108.800 0.189 0.000 2.733 17 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 17 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 17 G C -0.793 173.813 174.900 -0.489 0.000 1.373 17 G CA -0.399 44.618 45.100 -0.139 0.000 0.838 17 G HN 0.199 nan 8.290 nan 0.000 0.588 18 L N 0.752 121.275 121.223 -1.166 0.000 2.399 18 L HA 0.770 5.110 4.340 -0.000 0.000 0.265 18 L C 1.310 177.937 176.870 -0.406 0.000 1.089 18 L CA -0.057 54.402 54.840 -0.635 0.000 0.802 18 L CB 1.461 43.169 42.059 -0.587 0.000 1.180 18 L HN 1.099 nan 8.230 nan 0.000 0.454 19 T N -0.766 113.673 114.554 -0.191 0.000 2.930 19 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 19 T C -0.798 173.832 174.700 -0.118 0.000 1.052 19 T CA -0.803 61.236 62.100 -0.101 0.000 1.017 19 T CB 2.153 70.987 68.868 -0.056 0.000 1.137 19 T HN 0.159 nan 8.240 nan 0.000 0.511 20 L N 2.245 123.356 121.223 -0.186 0.000 2.385 20 L HA 0.586 4.926 4.340 -0.000 0.000 0.273 20 L C 0.811 177.481 176.870 -0.334 0.000 0.990 20 L CA -0.345 54.365 54.840 -0.217 0.000 0.821 20 L CB 1.985 43.931 42.059 -0.188 0.000 1.279 20 L HN 1.147 nan 8.230 nan 0.000 0.412 21 T N 0.422 114.876 114.554 -0.166 0.000 2.868 21 T HA 0.311 4.660 4.350 -0.000 0.000 0.292 21 T C -1.730 172.902 174.700 -0.113 0.000 1.028 21 T CA -1.308 60.720 62.100 -0.120 0.000 1.059 21 T CB 0.841 69.693 68.868 -0.026 0.000 0.991 21 T HN 0.524 nan 8.240 nan 0.000 0.531 22 P HA -0.097 nan 4.420 nan 0.000 0.218 22 P C 1.475 178.799 177.300 0.039 0.000 1.148 22 P CA 1.306 64.416 63.100 0.017 0.000 0.822 22 P CB -0.294 31.440 31.700 0.057 0.000 0.784 23 A N 0.380 123.238 122.820 0.064 0.000 1.968 23 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 23 A C 2.454 180.139 177.584 0.168 0.000 1.169 23 A CA 1.718 53.836 52.037 0.134 0.000 0.638 23 A CB -1.311 17.799 19.000 0.183 0.000 0.812 23 A HN 0.226 nan 8.150 nan 0.000 0.446 24 A N -0.084 122.829 122.820 0.155 0.000 1.929 24 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 24 A C 2.471 180.181 177.584 0.211 0.000 1.176 24 A CA 1.711 53.911 52.037 0.272 0.000 0.628 24 A CB -0.932 18.221 19.000 0.256 0.000 0.816 24 A HN 0.951 nan 8.150 nan 0.000 0.444 25 A N 0.996 123.868 122.820 0.087 0.000 1.883 25 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 25 A C 2.162 179.767 177.584 0.036 0.000 1.186 25 A CA 1.768 53.846 52.037 0.069 0.000 0.624 25 A CB -0.902 18.149 19.000 0.086 0.000 0.822 25 A HN 1.008 nan 8.150 nan 0.000 0.444 26 I N -4.427 116.126 120.570 -0.027 0.000 2.394 26 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 26 I C 2.192 178.150 176.117 -0.264 0.000 1.136 26 I CA 1.767 62.979 61.300 -0.146 0.000 1.425 26 I CB -0.792 37.076 38.000 -0.218 0.000 1.079 26 I HN 0.294 nan 8.210 nan 0.000 0.425 27 H N 1.168 120.114 119.070 -0.207 0.000 2.462 27 H HA 0.035 4.591 4.556 -0.000 0.000 0.292 27 H C 2.342 177.672 175.328 0.004 0.000 1.049 27 H CA 1.254 57.127 56.048 -0.292 0.000 1.334 27 H CB 0.370 29.563 29.762 -0.948 0.000 1.404 27 H HN 0.352 nan 8.280 nan 0.000 0.544 28 I N 0.987 121.672 120.570 0.191 0.000 2.202 28 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 28 I C 2.447 178.598 176.117 0.057 0.000 1.091 28 I CA 0.979 62.362 61.300 0.138 0.000 1.368 28 I CB -0.698 37.350 38.000 0.081 0.000 1.058 28 I HN 0.164 nan 8.210 nan 0.000 0.410 29 R N 0.541 121.052 120.500 0.018 0.000 2.105 29 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 29 R C 2.042 178.332 176.300 -0.017 0.000 1.135 29 R CA 1.307 57.405 56.100 -0.004 0.000 0.967 29 R CB -0.251 30.035 30.300 -0.024 0.000 0.861 29 R HN 0.526 nan 8.270 nan 0.000 0.442 30 E N 0.527 120.697 120.200 -0.049 0.000 2.107 30 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 30 E C 2.096 178.697 176.600 0.002 0.000 0.982 30 E CA 0.759 57.126 56.400 -0.055 0.000 0.809 30 E CB -0.006 29.611 29.700 -0.138 0.000 0.756 30 E HN 0.292 nan 8.360 nan 0.000 0.459 31 L N 0.454 121.702 121.223 0.042 0.000 2.109 31 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 31 L C 2.396 179.296 176.870 0.049 0.000 1.086 31 L CA 0.581 55.462 54.840 0.068 0.000 0.760 31 L CB -0.130 41.996 42.059 0.113 0.000 0.910 31 L HN 0.036 nan 8.230 nan 0.000 0.437 32 V N -0.139 119.801 119.914 0.043 0.000 2.358 32 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 32 V C 2.697 178.807 176.094 0.028 0.000 1.047 32 V CA 1.664 63.988 62.300 0.040 0.000 1.035 32 V CB -0.840 31.009 31.823 0.044 0.000 0.658 32 V HN 0.463 nan 8.190 nan 0.000 0.452 33 A N -0.561 122.269 122.820 0.017 0.000 1.972 33 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 33 A C 2.319 179.910 177.584 0.012 0.000 1.169 33 A CA 1.954 53.997 52.037 0.010 0.000 0.635 33 A CB -0.464 18.535 19.000 -0.003 0.000 0.810 33 A HN 0.493 nan 8.150 nan 0.000 0.446 34 K N -0.858 119.551 120.400 0.016 0.000 2.288 34 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 34 K C -0.133 176.478 176.600 0.020 0.000 1.048 34 K CA 0.682 56.980 56.287 0.018 0.000 0.956 34 K CB 0.067 32.581 32.500 0.024 0.000 0.746 34 K HN 0.391 nan 8.250 nan 0.000 0.461 35 Q N 1.523 121.337 119.800 0.023 0.000 2.394 35 Q HA 0.257 4.596 4.340 -0.000 0.000 0.259 35 Q C -2.507 173.505 176.000 0.020 0.000 1.021 35 Q CA -2.247 53.569 55.803 0.022 0.000 0.805 35 Q CB 1.516 30.270 28.738 0.027 0.000 1.226 35 Q HN 0.159 nan 8.270 nan 0.000 0.476 36 P HA 0.060 nan 4.420 nan 0.000 0.268 36 P C 0.682 177.990 177.300 0.014 0.000 1.204 36 P CA 0.766 63.874 63.100 0.014 0.000 0.768 36 P CB 1.016 32.723 31.700 0.011 0.000 0.842 37 G N 2.247 111.056 108.800 0.015 0.000 2.258 37 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.233 37 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.233 37 G C 0.113 175.024 174.900 0.018 0.000 1.006 37 G CA 0.175 45.283 45.100 0.014 0.000 0.620 37 G HN 0.640 nan 8.290 nan 0.000 0.511 38 M N 2.017 121.632 119.600 0.026 0.000 2.211 38 M HA 0.530 5.010 4.480 -0.000 0.000 0.356 38 M C 1.586 177.920 176.300 0.057 0.000 1.216 38 M CA 0.192 55.514 55.300 0.037 0.000 1.134 38 M CB 1.456 34.079 32.600 0.039 0.000 1.564 38 M HN 0.595 nan 8.290 nan 0.000 0.463 39 V N 1.447 121.413 119.914 0.087 0.000 3.645 39 V HA 0.706 4.825 4.120 -0.000 0.000 0.275 39 V C 0.385 176.589 176.094 0.184 0.000 1.356 39 V CA 0.692 63.068 62.300 0.127 0.000 1.051 39 V CB -0.387 31.528 31.823 0.152 0.000 0.828 39 V HN 0.980 nan 8.190 nan 0.000 0.441 40 G N -0.038 108.887 108.800 0.209 0.000 2.321 40 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 40 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 40 G C -1.327 173.701 174.900 0.212 0.000 1.287 40 G CA 0.096 45.323 45.100 0.212 0.000 0.846 40 G HN 1.148 nan 8.290 nan 0.000 0.508 41 V N -2.244 117.779 119.914 0.182 0.000 2.919 41 V HA 0.928 5.048 4.120 -0.000 0.000 0.316 41 V C -0.119 176.101 176.094 0.210 0.000 1.077 41 V CA -1.180 61.200 62.300 0.133 0.000 0.977 41 V CB 1.895 33.724 31.823 0.009 0.000 1.039 41 V HN 1.018 nan 8.190 nan 0.000 0.441 42 R N 2.496 123.084 120.500 0.147 0.000 2.437 42 R HA 0.618 4.958 4.340 -0.000 0.000 0.310 42 R C -1.460 174.891 176.300 0.086 0.000 0.955 42 R CA -0.749 55.446 56.100 0.159 0.000 0.851 42 R CB 1.678 32.039 30.300 0.103 0.000 1.161 42 R HN 0.966 nan 8.270 nan 0.000 0.446 43 L N 4.458 125.737 121.223 0.094 0.000 2.292 43 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 43 L C -0.158 176.735 176.870 0.039 0.000 1.065 43 L CA -0.065 54.807 54.840 0.052 0.000 0.806 43 L CB 1.337 43.437 42.059 0.069 0.000 1.175 43 L HN 0.935 nan 8.230 nan 0.000 0.431 44 G N 3.374 112.175 108.800 0.002 0.000 2.866 44 G HA2 0.648 4.608 3.960 -0.000 0.000 0.289 44 G HA3 0.648 4.608 3.960 -0.000 0.000 0.289 44 G C -1.301 173.558 174.900 -0.068 0.000 1.396 44 G CA -0.329 44.760 45.100 -0.019 0.000 0.848 44 G HN 0.585 nan 8.290 nan 0.000 0.515 45 V N -2.151 117.704 119.914 -0.097 0.000 3.001 45 V HA 0.968 5.088 4.120 -0.000 0.000 0.314 45 V C -0.649 175.383 176.094 -0.104 0.000 1.099 45 V CA -1.003 61.208 62.300 -0.147 0.000 0.989 45 V CB 1.577 33.331 31.823 -0.115 0.000 1.040 45 V HN 1.224 nan 8.190 nan 0.000 0.434 46 K N 1.967 122.311 120.400 -0.093 0.000 2.480 46 K HA 0.748 5.068 4.320 -0.000 0.000 0.258 46 K C -0.583 175.993 176.600 -0.040 0.000 0.990 46 K CA -0.237 56.011 56.287 -0.066 0.000 0.857 46 K CB 2.145 34.608 32.500 -0.061 0.000 1.384 46 K HN 1.474 nan 8.250 nan 0.000 0.446 53 F N -0.514 119.381 119.950 -0.091 0.000 2.686 53 F HA 0.925 5.452 4.527 -0.000 0.000 0.311 53 F C -0.295 175.390 175.800 -0.191 0.000 1.128 53 F CA -1.432 56.475 58.000 -0.155 0.000 0.946 53 F CB 1.296 40.174 39.000 -0.203 0.000 1.336 53 F HN 0.424 nan 8.300 nan 0.000 0.457 54 G N 0.457 108.999 108.800 -0.431 0.000 2.718 54 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 54 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 54 G C -2.530 172.068 174.900 -0.503 0.000 1.421 54 G CA -0.916 43.856 45.100 -0.548 0.000 0.902 54 G HN 0.699 nan 8.290 nan 0.000 0.501 55 Y N 0.000 120.075 120.300 -0.376 0.000 2.309 55 Y HA 0.462 5.012 4.550 -0.000 0.000 0.327 55 Y C 0.916 176.628 175.900 -0.314 0.000 1.172 55 Y CA -0.295 57.524 58.100 -0.468 0.000 1.280 55 Y CB 1.720 39.527 38.460 -1.089 0.000 1.234 55 Y HN 0.452 nan 8.280 nan 0.000 0.512 56 V N 1.977 121.832 119.914 -0.098 0.000 2.876 56 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 56 V C -1.024 175.063 176.094 -0.011 0.000 1.085 56 V CA -1.268 61.013 62.300 -0.032 0.000 0.945 56 V CB 1.953 33.758 31.823 -0.029 0.000 1.017 56 V HN 0.676 nan 8.190 nan 0.000 0.428 57 L N 2.479 123.720 121.223 0.029 0.000 2.325 57 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 57 L C -0.805 176.078 176.870 0.023 0.000 1.023 57 L CA -0.161 54.692 54.840 0.022 0.000 0.811 57 L CB 1.915 43.977 42.059 0.004 0.000 1.249 57 L HN 0.801 nan 8.230 nan 0.000 0.431 58 D N 0.254 120.668 120.400 0.023 0.000 2.547 58 D HA 0.377 5.016 4.640 -0.000 0.000 0.231 58 D C -0.982 175.336 176.300 0.030 0.000 1.099 58 D CA -0.253 53.760 54.000 0.022 0.000 0.901 58 D CB 2.372 43.179 40.800 0.012 0.000 1.478 58 D HN 0.280 nan 8.370 nan 0.000 0.471 59 S N 0.221 115.936 115.700 0.025 0.000 2.562 59 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 59 S C -0.338 174.270 174.600 0.013 0.000 1.281 59 S CA -0.627 57.591 58.200 0.030 0.000 1.045 59 S CB 1.232 64.447 63.200 0.026 0.000 0.962 59 S HN 0.247 nan 8.310 nan 0.000 0.503 60 V N 2.833 122.762 119.914 0.025 0.000 2.487 60 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 60 V C 0.300 176.375 176.094 -0.032 0.000 1.028 60 V CA -0.354 61.921 62.300 -0.041 0.000 0.860 60 V CB 1.782 33.549 31.823 -0.092 0.000 0.991 60 V HN 0.963 nan 8.190 nan 0.000 0.427 61 S N 2.241 117.901 115.700 -0.066 0.000 2.942 61 S HA 0.237 4.707 4.470 -0.000 0.000 0.220 61 S C 0.199 174.755 174.600 -0.073 0.000 0.945 61 S CA -0.139 58.036 58.200 -0.042 0.000 0.851 61 S CB 0.362 63.544 63.200 -0.031 0.000 0.820 61 S HN 0.762 nan 8.310 nan 0.000 0.624 62 E N 2.938 123.077 120.200 -0.102 0.000 2.114 62 E HA 0.384 4.734 4.350 -0.000 0.000 0.266 62 E C -2.647 173.829 176.600 -0.206 0.000 0.896 62 E CA -2.219 54.110 56.400 -0.118 0.000 0.750 62 E CB 0.794 30.448 29.700 -0.078 0.000 1.121 62 E HN 0.303 nan 8.360 nan 0.000 0.413 63 P HA 0.038 nan 4.420 nan 0.000 0.269 63 P C 0.003 177.150 177.300 -0.255 0.000 1.215 63 P CA -0.128 62.685 63.100 -0.479 0.000 0.780 63 P CB 1.279 32.562 31.700 -0.695 0.000 0.898 64 D N 0.668 120.930 120.400 -0.230 0.000 2.358 64 D HA 0.089 4.729 4.640 -0.000 0.000 0.244 64 D C 1.426 177.680 176.300 -0.076 0.000 1.163 64 D CA 0.042 53.970 54.000 -0.119 0.000 0.945 64 D CB 1.277 42.023 40.800 -0.091 0.000 1.152 64 D HN 0.322 nan 8.370 nan 0.000 0.451 65 K N 1.794 122.168 120.400 -0.043 0.000 1.984 65 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 65 K C 1.213 177.813 176.600 -0.000 0.000 1.046 65 K CA 1.703 57.980 56.287 -0.017 0.000 0.934 65 K CB -0.797 31.697 32.500 -0.011 0.000 0.717 65 K HN 0.589 nan 8.250 nan 0.000 0.438 66 D N 1.293 121.694 120.400 0.002 0.000 3.032 66 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 66 D C -1.075 175.239 176.300 0.024 0.000 1.196 66 D CA -0.060 53.952 54.000 0.019 0.000 0.927 66 D CB 0.104 40.916 40.800 0.020 0.000 1.129 66 D HN 0.363 nan 8.370 nan 0.000 0.458 67 D N 0.250 120.669 120.400 0.031 0.000 2.498 67 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 67 D C -0.271 176.091 176.300 0.103 0.000 1.070 67 D CA -0.515 53.527 54.000 0.069 0.000 0.842 67 D CB 1.674 42.502 40.800 0.047 0.000 1.361 67 D HN 0.029 nan 8.370 nan 0.000 0.484 68 L N 1.557 122.832 121.223 0.085 0.000 2.360 68 L HA 0.533 4.873 4.340 -0.000 0.000 0.271 68 L C -0.476 176.318 176.870 -0.126 0.000 1.057 68 L CA -1.042 53.766 54.840 -0.053 0.000 0.803 68 L CB 1.096 43.095 42.059 -0.101 0.000 1.207 68 L HN 0.159 nan 8.230 nan 0.000 0.445 69 L N 1.939 122.913 121.223 -0.415 0.000 2.341 69 L HA 0.572 4.911 4.340 -0.000 0.000 0.278 69 L C -1.465 174.919 176.870 -0.810 0.000 1.005 69 L CA 0.186 54.713 54.840 -0.522 0.000 0.818 69 L CB 1.373 43.227 42.059 -0.343 0.000 1.259 69 L HN 0.229 nan 8.230 nan 0.000 0.418 70 F N 3.309 123.146 119.950 -0.188 0.000 2.499 70 F HA 0.512 5.039 4.527 -0.000 0.000 0.333 70 F C 0.191 175.926 175.800 -0.108 0.000 1.138 70 F CA -0.518 57.428 58.000 -0.090 0.000 0.945 70 F CB 1.640 40.615 39.000 -0.041 0.000 1.181 70 F HN 0.435 nan 8.300 nan 0.000 0.435 71 E N 2.285 122.525 120.200 0.067 0.000 2.212 71 E HA 0.383 4.733 4.350 -0.000 0.000 0.270 71 E C -1.131 175.555 176.600 0.143 0.000 0.956 71 E CA -0.824 55.601 56.400 0.043 0.000 0.825 71 E CB 2.070 31.758 29.700 -0.021 0.000 1.167 71 E HN 0.492 nan 8.360 nan 0.000 0.400 72 H N 2.352 121.429 119.070 0.012 0.000 3.174 72 H HA 0.030 4.586 4.556 -0.000 0.000 0.307 72 H C -1.282 174.051 175.328 0.009 0.000 1.116 72 H CA -0.352 55.708 56.048 0.020 0.000 1.489 72 H CB 0.522 30.303 29.762 0.033 0.000 2.104 72 H HN 0.590 nan 8.280 nan 0.000 0.414 73 D N 3.888 124.274 120.400 -0.023 0.000 2.723 73 D HA -0.160 4.480 4.640 -0.000 0.000 0.236 73 D C 1.205 177.526 176.300 0.035 0.000 1.138 73 D CA 1.884 55.902 54.000 0.031 0.000 0.676 73 D CB -1.547 39.340 40.800 0.145 0.000 1.069 73 D HN 1.097 nan 8.370 nan 0.000 0.430 74 G N -1.404 107.404 108.800 0.014 0.000 2.168 74 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.263 74 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.263 74 G C 0.397 175.308 174.900 0.019 0.000 0.977 74 G CA 0.719 45.825 45.100 0.010 0.000 0.659 74 G HN 1.311 nan 8.290 nan 0.000 0.533 75 A N 0.159 123.002 122.820 0.040 0.000 2.260 75 A HA 0.705 5.025 4.320 -0.000 0.000 0.314 75 A C 0.287 177.869 177.584 -0.003 0.000 1.257 75 A CA -0.356 51.700 52.037 0.032 0.000 0.871 75 A CB 0.618 19.653 19.000 0.059 0.000 1.166 75 A HN 0.313 nan 8.150 nan 0.000 0.522 76 K N 1.958 122.328 120.400 -0.049 0.000 2.253 76 K HA 0.434 4.754 4.320 -0.000 0.000 0.277 76 K C -1.250 175.210 176.600 -0.233 0.000 1.053 76 K CA -0.409 55.760 56.287 -0.195 0.000 0.892 76 K CB 1.498 33.852 32.500 -0.243 0.000 1.102 76 K HN 0.550 nan 8.250 nan 0.000 0.469 77 L N 4.590 125.662 121.223 -0.253 0.000 2.319 77 L HA 0.476 4.815 4.340 -0.000 0.000 0.281 77 L C -1.509 175.262 176.870 -0.166 0.000 1.005 77 L CA -0.292 54.482 54.840 -0.110 0.000 0.828 77 L CB 0.407 42.480 42.059 0.024 0.000 1.227 77 L HN 0.367 nan 8.230 nan 0.000 0.415 78 F N 4.559 124.565 119.950 0.093 0.000 2.421 78 F HA 0.673 5.200 4.527 -0.000 0.000 0.337 78 F C -0.013 175.846 175.800 0.099 0.000 1.105 78 F CA -0.568 57.480 58.000 0.080 0.000 1.049 78 F CB 1.875 40.892 39.000 0.028 0.000 1.139 78 F HN 0.128 nan 8.300 nan 0.000 0.479 79 V N 4.565 124.662 119.914 0.305 0.000 2.577 79 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 79 V C -2.274 173.895 176.094 0.124 0.000 1.042 79 V CA -2.014 60.405 62.300 0.197 0.000 0.872 79 V CB 1.992 33.940 31.823 0.208 0.000 0.998 79 V HN 0.512 nan 8.190 nan 0.000 0.423 80 P HA 0.246 nan 4.420 nan 0.000 0.274 80 P C 0.953 178.247 177.300 -0.010 0.000 1.231 80 P CA -0.224 62.893 63.100 0.029 0.000 0.790 80 P CB 1.624 33.332 31.700 0.013 0.000 0.951 81 L N 1.209 122.427 121.223 -0.009 0.000 2.012 81 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 81 L C 2.620 179.480 176.870 -0.017 0.000 1.073 81 L CA 1.622 56.444 54.840 -0.031 0.000 0.748 81 L CB -0.825 41.262 42.059 0.046 0.000 0.891 81 L HN 0.425 nan 8.230 nan 0.000 0.431 82 Q N -0.188 119.627 119.800 0.024 0.000 2.308 82 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 82 Q C 1.915 177.976 176.000 0.103 0.000 0.985 82 Q CA 1.764 57.605 55.803 0.063 0.000 0.881 82 Q CB -0.584 28.170 28.738 0.026 0.000 0.917 82 Q HN 0.563 nan 8.270 nan 0.000 0.443 83 A N 0.065 122.910 122.820 0.042 0.000 2.169 83 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 83 A C 2.016 179.645 177.584 0.074 0.000 1.168 83 A CA 0.104 52.190 52.037 0.082 0.000 0.813 83 A CB -0.005 19.007 19.000 0.020 0.000 0.861 83 A HN 0.089 nan 8.150 nan 0.000 0.481 84 M N 0.658 120.160 119.600 -0.164 0.000 2.082 84 M HA -0.110 4.370 4.480 -0.000 0.000 0.258 84 M C -0.547 175.567 176.300 -0.311 0.000 1.069 84 M CA 1.677 56.657 55.300 -0.534 0.000 1.102 84 M CB -2.165 29.529 32.600 -1.511 0.000 1.336 84 M HN 0.254 nan 8.290 nan 0.000 0.404 85 P HA -0.156 nan 4.420 nan 0.000 0.221 85 P C 1.293 178.471 177.300 -0.203 0.000 1.145 85 P CA 1.525 64.664 63.100 0.065 0.000 0.795 85 P CB -0.269 31.414 31.700 -0.028 0.000 0.775 86 F N -0.108 119.854 119.950 0.021 0.000 2.505 86 F HA 0.164 4.691 4.527 -0.000 0.000 0.289 86 F C 1.987 177.816 175.800 0.047 0.000 1.101 86 F CA 0.406 58.405 58.000 -0.001 0.000 1.446 86 F CB -0.528 38.421 39.000 -0.084 0.000 1.123 86 F HN -0.192 nan 8.300 nan 0.000 0.564 87 I N -3.208 117.494 120.570 0.221 0.000 4.050 87 I HA 0.286 4.456 4.170 -0.000 0.000 0.327 87 I C -0.284 175.896 176.117 0.106 0.000 1.473 87 I CA -0.568 60.860 61.300 0.215 0.000 1.124 87 I CB -0.585 37.593 38.000 0.297 0.000 1.129 87 I HN -0.240 nan 8.210 nan 0.000 0.428 88 D N 1.945 122.386 120.400 0.070 0.000 2.472 88 D HA 0.374 5.014 4.640 -0.000 0.000 0.237 88 D C 1.613 177.955 176.300 0.069 0.000 1.141 88 D CA 1.951 55.988 54.000 0.062 0.000 0.875 88 D CB 0.789 41.727 40.800 0.230 0.000 1.192 88 D HN 0.530 nan 8.370 nan 0.000 0.450 89 G N 2.218 111.027 108.800 0.015 0.000 2.225 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 89 G C 0.646 175.548 174.900 0.003 0.000 0.988 89 G CA 0.462 45.572 45.100 0.017 0.000 0.625 89 G HN 0.724 nan 8.290 nan 0.000 0.527 90 T N 1.101 115.656 114.554 0.002 0.000 2.940 90 T HA 0.398 4.748 4.350 -0.000 0.000 0.309 90 T C 0.231 174.910 174.700 -0.035 0.000 1.056 90 T CA 0.870 62.978 62.100 0.013 0.000 1.137 90 T CB 1.529 70.418 68.868 0.035 0.000 0.976 90 T HN 0.500 nan 8.240 nan 0.000 0.547 91 E N 2.173 122.363 120.200 -0.018 0.000 2.166 91 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 91 E C -1.329 175.188 176.600 -0.138 0.000 0.941 91 E CA -0.761 55.610 56.400 -0.049 0.000 0.784 91 E CB 0.999 30.712 29.700 0.022 0.000 1.115 91 E HN 0.312 nan 8.360 nan 0.000 0.399 92 V N 4.348 124.175 119.914 -0.144 0.000 2.370 92 V HA 0.266 4.386 4.120 -0.000 0.000 0.283 92 V C -0.196 175.788 176.094 -0.183 0.000 1.023 92 V CA -0.580 61.575 62.300 -0.241 0.000 0.857 92 V CB 1.341 33.091 31.823 -0.121 0.000 0.985 92 V HN 0.752 nan 8.190 nan 0.000 0.443 93 D N 2.794 123.024 120.400 -0.283 0.000 2.497 93 D HA 0.619 5.259 4.640 -0.000 0.000 0.243 93 D C -1.448 174.793 176.300 -0.098 0.000 1.039 93 D CA -0.446 53.475 54.000 -0.131 0.000 1.052 93 D CB 2.175 42.905 40.800 -0.116 0.000 1.344 93 D HN 0.286 nan 8.370 nan 0.000 0.553 94 F N 1.142 120.951 119.950 -0.234 0.000 2.556 94 F HA 0.635 5.162 4.527 -0.000 0.000 0.314 94 F C -1.621 173.982 175.800 -0.327 0.000 1.106 94 F CA -0.432 57.318 58.000 -0.417 0.000 0.911 94 F CB 1.601 40.266 39.000 -0.558 0.000 1.190 94 F HN 0.146 nan 8.300 nan 0.000 0.448 95 V N 5.624 124.794 119.914 -1.240 0.000 2.808 95 V HA 0.503 4.623 4.120 -0.000 0.000 0.308 95 V C -0.747 174.801 176.094 -0.910 0.000 1.099 95 V CA -0.954 60.887 62.300 -0.765 0.000 0.920 95 V CB 2.207 33.783 31.823 -0.412 0.000 1.014 95 V HN 0.735 nan 8.190 nan 0.000 0.425 96 R N 2.133 122.345 120.500 -0.480 0.000 2.265 96 R HA 0.556 4.896 4.340 -0.000 0.000 0.319 96 R C -0.560 175.619 176.300 -0.201 0.000 1.006 96 R CA -0.333 55.584 56.100 -0.304 0.000 0.880 96 R CB 1.046 31.290 30.300 -0.092 0.000 1.077 96 R HN 0.747 nan 8.270 nan 0.000 0.454 97 E N 2.858 122.951 120.200 -0.177 0.000 2.437 97 E HA 0.219 4.569 4.350 -0.000 0.000 0.238 97 E C 0.168 176.722 176.600 -0.078 0.000 0.969 97 E CA -0.232 56.097 56.400 -0.118 0.000 0.759 97 E CB 1.607 31.232 29.700 -0.125 0.000 1.283 97 E HN 0.966 nan 8.360 nan 0.000 0.416 98 G N 2.119 110.886 108.800 -0.055 0.000 2.561 98 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.289 98 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.289 98 G C 0.663 175.546 174.900 -0.028 0.000 1.169 98 G CA 0.193 45.273 45.100 -0.034 0.000 0.980 98 G HN 0.478 nan 8.290 nan 0.000 0.550 99 L N 1.618 122.829 121.223 -0.021 0.000 2.554 99 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 99 L C 1.291 178.152 176.870 -0.015 0.000 1.137 99 L CA 0.166 55.001 54.840 -0.009 0.000 0.863 99 L CB -0.358 41.700 42.059 -0.001 0.000 0.985 99 L HN 0.345 nan 8.230 nan 0.000 0.451 100 N N 0.704 119.380 118.700 -0.041 0.000 2.472 100 N HA 0.187 4.927 4.740 -0.000 0.000 0.277 100 N C -0.510 174.930 175.510 -0.116 0.000 1.081 100 N CA -0.177 52.837 53.050 -0.060 0.000 0.973 100 N CB 0.640 39.083 38.487 -0.074 0.000 1.105 100 N HN 0.158 nan 8.380 nan 0.000 0.470 101 Q N 2.415 122.159 119.800 -0.093 0.000 2.368 101 Q HA 0.438 4.778 4.340 -0.000 0.000 0.263 101 Q C -1.040 174.773 176.000 -0.312 0.000 1.009 101 Q CA -0.554 55.155 55.803 -0.157 0.000 0.818 101 Q CB 1.702 30.559 28.738 0.198 0.000 1.239 101 Q HN 0.547 nan 8.270 nan 0.000 0.464 102 I N 0.382 120.491 120.570 -0.767 0.000 2.498 102 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 102 I C -1.611 174.106 176.117 -0.667 0.000 1.032 102 I CA -0.571 60.446 61.300 -0.473 0.000 1.073 102 I CB 0.947 38.789 38.000 -0.263 0.000 1.251 102 I HN 0.313 nan 8.210 nan 0.000 0.426 103 F N 5.855 125.658 119.950 -0.244 0.000 2.396 103 F HA 0.546 5.073 4.527 -0.000 0.000 0.343 103 F C 0.439 175.878 175.800 -0.602 0.000 1.104 103 F CA 0.034 57.833 58.000 -0.335 0.000 1.161 103 F CB 1.122 40.003 39.000 -0.199 0.000 1.146 103 F HN 0.409 nan 8.300 nan 0.000 0.522 104 K N 2.931 122.939 120.400 -0.654 0.000 2.259 104 K HA 0.582 4.902 4.320 -0.000 0.000 0.252 104 K C -1.641 174.215 176.600 -1.240 0.000 0.936 104 K CA -0.432 55.411 56.287 -0.740 0.000 0.810 104 K CB 1.038 33.253 32.500 -0.476 0.000 1.143 104 K HN 0.320 nan 8.250 nan 0.000 0.427 105 F N 3.320 122.960 119.950 -0.516 0.000 2.427 105 F HA 0.308 4.835 4.527 -0.000 0.000 0.348 105 F C -0.035 175.455 175.800 -0.518 0.000 1.125 105 F CA -0.907 56.708 58.000 -0.641 0.000 0.989 105 F CB 1.156 39.530 39.000 -1.044 0.000 1.165 105 F HN 0.356 nan 8.300 nan 0.000 0.442 106 H N 2.279 121.313 119.070 -0.059 0.000 2.641 106 H HA 0.216 4.772 4.556 -0.000 0.000 0.295 106 H C -0.621 174.721 175.328 0.023 0.000 1.070 106 H CA -0.627 55.413 56.048 -0.013 0.000 1.257 106 H CB 0.955 30.701 29.762 -0.026 0.000 1.393 106 H HN 0.444 nan 8.280 nan 0.000 0.464 107 N N 4.705 123.513 118.700 0.181 0.000 2.408 107 N HA 0.172 4.912 4.740 -0.000 0.000 0.280 107 N C -1.851 173.755 175.510 0.161 0.000 1.002 107 N CA -2.358 50.802 53.050 0.182 0.000 0.907 107 N CB 2.053 40.718 38.487 0.296 0.000 1.161 107 N HN 0.123 nan 8.380 nan 0.000 0.488 108 P HA -0.055 nan 4.420 nan 0.000 0.220 108 P C -0.145 177.210 177.300 0.092 0.000 1.148 108 P CA 1.195 64.348 63.100 0.088 0.000 0.803 108 P CB 0.276 32.017 31.700 0.068 0.000 0.782 109 K N -0.065 120.405 120.400 0.116 0.000 3.100 109 K HA 0.367 4.687 4.320 -0.000 0.000 0.256 109 K C 0.700 177.396 176.600 0.160 0.000 1.146 109 K CA -0.446 55.912 56.287 0.117 0.000 1.233 109 K CB -0.091 32.476 32.500 0.112 0.000 1.226 109 K HN 0.098 nan 8.250 nan 0.000 0.442 110 A N 0.000 122.916 122.820 0.160 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 110 A CA 0.000 52.149 52.037 0.187 0.000 0.836 110 A CB 0.000 19.105 19.000 0.175 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486