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 3mxg_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.532 177.584 -0.087 0.000 0.000 1 A CA 0.000 52.004 52.037 -0.056 0.000 0.000 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.000 2 D N 1.696 122.041 120.400 -0.091 0.000 2.422 2 D HA 0.370 5.008 4.640 -0.003 0.000 0.227 2 D C 1.121 177.336 176.300 -0.142 0.000 1.190 2 D CA -0.199 53.724 54.000 -0.128 0.000 0.905 2 D CB 0.422 41.156 40.800 -0.110 0.000 1.034 2 D HN 0.503 nan 8.370 nan 0.000 0.507 3 c N 1.890 120.362 118.600 -0.212 0.000 2.446 3 c HA 0.310 4.879 4.570 -0.003 0.000 0.277 3 c C 1.248 175.231 174.090 -0.178 0.000 1.275 3 c CA 0.202 56.408 56.329 -0.205 0.000 1.727 3 c CB -0.654 41.621 42.510 -0.391 0.000 2.010 3 c HN 0.701 nan 8.230 nan 0.000 0.486 4 A N -0.498 122.156 122.820 -0.276 0.000 2.589 4 A HA 0.704 5.022 4.320 -0.003 0.000 0.296 4 A C -1.032 176.426 177.584 -0.211 0.000 1.062 4 A CA -0.456 51.466 52.037 -0.192 0.000 0.686 4 A CB 1.118 20.038 19.000 -0.134 0.000 1.282 4 A HN 0.328 nan 8.150 nan 0.000 0.404 5 K N 0.694 121.010 120.400 -0.140 0.000 2.464 5 K HA 0.723 5.041 4.320 -0.003 0.000 0.253 5 K C -0.197 176.347 176.600 -0.094 0.000 0.933 5 K CA 0.212 56.422 56.287 -0.128 0.000 0.801 5 K CB 2.240 34.679 32.500 -0.102 0.000 1.271 5 K HN 2.209 nan 8.250 nan 0.000 0.430 6 G N 2.160 110.907 108.800 -0.088 0.000 2.369 6 G HA2 0.057 4.015 3.960 -0.003 0.000 0.293 6 G HA3 0.057 4.015 3.960 -0.003 0.000 0.293 6 G C -1.760 173.106 174.900 -0.058 0.000 1.301 6 G CA -0.938 44.125 45.100 -0.062 0.000 0.913 6 G HN 0.360 nan 8.290 nan 0.000 0.540 7 K N -0.417 119.961 120.400 -0.036 0.000 2.090 7 K HA 0.572 4.890 4.320 -0.003 0.000 0.250 7 K C 0.218 176.798 176.600 -0.032 0.000 1.004 7 K CA -0.580 55.695 56.287 -0.019 0.000 0.919 7 K CB 1.342 33.840 32.500 -0.002 0.000 1.045 7 K HN 0.437 nan 8.250 nan 0.000 0.471 8 I N 2.285 122.848 120.570 -0.012 0.000 2.337 8 I HA 0.025 4.193 4.170 -0.003 0.000 0.291 8 I C 1.468 177.571 176.117 -0.023 0.000 1.046 8 I CA 0.088 61.371 61.300 -0.029 0.000 1.324 8 I CB 0.769 38.785 38.000 0.027 0.000 1.409 8 I HN 0.544 nan 8.210 nan 0.000 0.494 9 E N 5.603 125.749 120.200 -0.089 0.000 2.051 9 E HA -0.035 4.313 4.350 -0.003 0.000 0.189 9 E C -0.346 176.305 176.600 0.084 0.000 0.979 9 E CA 1.140 57.522 56.400 -0.030 0.000 0.803 9 E CB 0.232 29.893 29.700 -0.066 0.000 0.761 9 E HN 0.585 nan 8.360 nan 0.000 0.451 10 F N -1.034 118.938 119.950 0.036 0.000 2.662 10 F HA 0.579 5.105 4.527 -0.002 0.000 0.312 10 F C -0.751 175.070 175.800 0.035 0.000 1.113 10 F CA -1.473 56.547 58.000 0.034 0.000 0.951 10 F CB 1.120 40.129 39.000 0.015 0.000 1.344 10 F HN -0.207 nan 8.300 nan 0.000 0.462 11 S N 0.736 116.645 115.700 0.348 0.000 2.671 11 S HA 0.795 5.264 4.470 -0.003 0.000 0.299 11 S C -1.449 173.225 174.600 0.123 0.000 1.116 11 S CA -0.905 57.397 58.200 0.169 0.000 0.912 11 S CB 2.264 65.564 63.200 0.167 0.000 1.130 11 S HN 1.014 nan 8.310 nan 0.000 0.501 12 K N 0.619 120.861 120.400 -0.262 0.000 2.553 12 K HA 0.330 4.649 4.320 -0.003 0.000 0.250 12 K C -2.228 174.089 176.600 -0.471 0.000 0.953 12 K CA -0.609 55.545 56.287 -0.222 0.000 0.800 12 K CB 1.619 34.114 32.500 -0.008 0.000 1.243 12 K HN 0.747 nan 8.250 nan 0.000 0.435 13 Y N 4.258 124.400 120.300 -0.264 0.000 2.365 13 Y HA 0.265 4.814 4.550 -0.002 0.000 0.340 13 Y C -0.418 175.485 175.900 0.006 0.000 1.016 13 Y CA 0.006 58.090 58.100 -0.026 0.000 1.196 13 Y CB 0.596 39.149 38.460 0.155 0.000 1.167 13 Y HN 0.540 nan 8.280 nan 0.000 0.509 14 N N 4.632 123.155 118.700 -0.295 0.000 2.466 14 N HA 0.082 4.821 4.740 -0.003 0.000 0.294 14 N C 0.659 176.133 175.510 -0.060 0.000 1.129 14 N CA -0.437 52.536 53.050 -0.128 0.000 0.931 14 N CB 1.369 39.759 38.487 -0.162 0.000 1.193 14 N HN 0.788 nan 8.380 nan 0.000 0.500 15 E N 0.107 120.317 120.200 0.017 0.000 2.209 15 E HA -0.196 4.152 4.350 -0.003 0.000 0.196 15 E C 0.088 176.704 176.600 0.027 0.000 0.993 15 E CA 1.075 57.512 56.400 0.061 0.000 0.819 15 E CB 0.139 29.857 29.700 0.030 0.000 0.745 15 E HN 0.551 nan 8.360 nan 0.000 0.477 16 D N -0.415 119.957 120.400 -0.046 0.000 2.323 16 D HA -0.091 4.547 4.640 -0.003 0.000 0.239 16 D C -0.156 176.119 176.300 -0.040 0.000 1.129 16 D CA 0.279 54.245 54.000 -0.056 0.000 0.865 16 D CB -0.077 40.654 40.800 -0.115 0.000 0.913 16 D HN 0.018 nan 8.370 nan 0.000 0.517 17 D N -0.445 119.929 120.400 -0.044 0.000 3.046 17 D HA -0.161 4.477 4.640 -0.003 0.000 0.210 17 D C 0.029 176.279 176.300 -0.083 0.000 1.124 17 D CA 1.488 55.476 54.000 -0.021 0.000 0.986 17 D CB -1.854 39.093 40.800 0.246 0.000 1.118 17 D HN 0.585 nan 8.370 nan 0.000 0.416 18 T N -2.078 112.400 114.554 -0.127 0.000 2.874 18 T HA 0.576 4.925 4.350 -0.003 0.000 0.281 18 T C -0.167 174.535 174.700 0.003 0.000 0.994 18 T CA -0.709 61.394 62.100 0.006 0.000 1.015 18 T CB 1.910 70.758 68.868 -0.033 0.000 1.028 18 T HN 0.055 nan 8.240 nan 0.000 0.523 19 F N 0.673 120.636 119.950 0.021 0.000 2.507 19 F HA 0.502 5.027 4.527 -0.004 0.000 0.328 19 F C -0.226 175.704 175.800 0.218 0.000 1.136 19 F CA -0.465 57.570 58.000 0.057 0.000 0.930 19 F CB 1.992 41.030 39.000 0.065 0.000 1.166 19 F HN 0.713 nan 8.300 nan 0.000 0.436 20 T N 5.617 120.086 114.554 -0.142 0.000 2.824 20 T HA 0.635 4.984 4.350 -0.003 0.000 0.280 20 T C -0.806 173.914 174.700 0.032 0.000 0.995 20 T CA -0.569 61.592 62.100 0.103 0.000 1.009 20 T CB 1.342 70.275 68.868 0.108 0.000 0.955 20 T HN 0.489 nan 8.240 nan 0.000 0.452 21 V N 0.743 120.754 119.914 0.161 0.000 2.735 21 V HA 0.712 4.831 4.120 -0.003 0.000 0.310 21 V C -0.572 175.435 176.094 -0.146 0.000 1.061 21 V CA -1.235 61.072 62.300 0.012 0.000 0.913 21 V CB 1.880 33.775 31.823 0.121 0.000 1.005 21 V HN 0.757 nan 8.190 nan 0.000 0.428 22 K N 2.375 122.492 120.400 -0.471 0.000 2.185 22 K HA 0.814 5.132 4.320 -0.003 0.000 0.269 22 K C -1.550 174.901 176.600 -0.249 0.000 0.987 22 K CA -0.544 55.462 56.287 -0.467 0.000 0.865 22 K CB 1.762 33.694 32.500 -0.947 0.000 1.090 22 K HN 0.754 nan 8.250 nan 0.000 0.450 23 V N 3.876 123.717 119.914 -0.121 0.000 2.655 23 V HA 0.117 4.235 4.120 -0.003 0.000 0.301 23 V C -0.736 175.335 176.094 -0.039 0.000 1.082 23 V CA -0.785 61.465 62.300 -0.084 0.000 0.899 23 V CB 1.612 33.373 31.823 -0.104 0.000 1.014 23 V HN 1.010 nan 8.190 nan 0.000 0.429 24 D N 3.890 124.263 120.400 -0.044 0.000 2.699 24 D HA -0.160 4.479 4.640 -0.003 0.000 0.239 24 D C 1.308 177.599 176.300 -0.015 0.000 1.136 24 D CA 2.161 56.146 54.000 -0.025 0.000 0.668 24 D CB -0.982 39.805 40.800 -0.021 0.000 1.060 24 D HN 1.724 nan 8.370 nan 0.000 0.429 25 G N 0.034 108.817 108.800 -0.029 0.000 2.212 25 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.267 25 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.267 25 G C 0.262 175.138 174.900 -0.040 0.000 1.002 25 G CA 1.067 46.151 45.100 -0.026 0.000 0.729 25 G HN 0.568 nan 8.290 nan 0.000 0.517 26 K N 0.026 120.394 120.400 -0.053 0.000 2.427 26 K HA 0.430 4.748 4.320 -0.003 0.000 0.252 26 K C -0.321 176.144 176.600 -0.226 0.000 0.931 26 K CA -0.724 55.486 56.287 -0.128 0.000 0.793 26 K CB 2.034 34.493 32.500 -0.070 0.000 1.211 26 K HN 0.288 nan 8.250 nan 0.000 0.426 27 E N 1.805 121.806 120.200 -0.332 0.000 2.266 27 E HA 0.309 4.658 4.350 -0.003 0.000 0.277 27 E C -1.123 175.194 176.600 -0.471 0.000 1.018 27 E CA -0.475 55.778 56.400 -0.244 0.000 0.840 27 E CB 1.007 30.670 29.700 -0.062 0.000 1.082 27 E HN 0.340 nan 8.360 nan 0.000 0.395 28 Y N 1.181 121.513 120.300 0.053 0.000 2.534 28 Y HA 0.366 4.914 4.550 -0.002 0.000 0.345 28 Y C -0.590 175.527 175.900 0.360 0.000 1.031 28 Y CA -1.034 57.131 58.100 0.109 0.000 1.022 28 Y CB 1.353 39.754 38.460 -0.099 0.000 1.292 28 Y HN 0.517 nan 8.280 nan 0.000 0.459 29 W N 0.403 121.978 121.300 0.458 0.000 2.799 29 W HA 0.824 5.484 4.660 0.001 0.000 0.349 29 W C -1.652 174.917 176.519 0.082 0.000 1.100 29 W CA -1.111 56.411 57.345 0.295 0.000 1.174 29 W CB 1.651 31.185 29.460 0.123 0.000 1.427 29 W HN 0.542 nan 8.180 nan 0.000 0.547 30 T N 0.411 115.094 114.554 0.214 0.000 2.912 30 T HA 0.283 4.632 4.350 -0.003 0.000 0.299 30 T C 0.414 175.254 174.700 0.234 0.000 1.052 30 T CA -0.183 61.783 62.100 -0.223 0.000 0.996 30 T CB 1.440 69.772 68.868 -0.893 0.000 1.070 30 T HN 0.479 nan 8.240 nan 0.000 0.465 31 S N 3.062 118.901 115.700 0.233 0.000 2.540 31 S HA 0.296 4.765 4.470 -0.003 0.000 0.218 31 S C 0.538 175.242 174.600 0.174 0.000 0.977 31 S CA -0.598 57.756 58.200 0.257 0.000 0.918 31 S CB 0.084 63.464 63.200 0.300 0.000 0.806 31 S HN 0.527 nan 8.310 nan 0.000 0.496 32 R N 1.621 122.172 120.500 0.084 0.000 2.316 32 R HA 0.111 4.450 4.340 -0.003 0.000 0.314 32 R C 0.724 177.128 176.300 0.173 0.000 1.069 32 R CA -0.437 55.725 56.100 0.102 0.000 0.959 32 R CB 0.090 30.398 30.300 0.015 0.000 0.987 32 R HN 0.557 nan 8.270 nan 0.000 0.446 33 W N 4.627 125.929 121.300 0.004 0.000 2.333 33 W HA -0.242 4.415 4.660 -0.004 0.000 0.316 33 W C 0.633 177.146 176.519 -0.010 0.000 1.215 33 W CA 1.208 58.560 57.345 0.012 0.000 1.278 33 W CB 0.182 29.654 29.460 0.021 0.000 1.154 33 W HN 0.506 nan 8.180 nan 0.000 0.486 34 N N 0.826 119.578 118.700 0.086 0.000 2.512 34 N HA -0.096 4.642 4.740 -0.003 0.000 0.183 34 N C 1.786 177.244 175.510 -0.086 0.000 1.073 34 N CA 0.810 53.833 53.050 -0.045 0.000 0.911 34 N CB -0.523 37.992 38.487 0.046 0.000 0.964 34 N HN 0.306 nan 8.380 nan 0.000 0.447 35 L N 1.066 122.258 121.223 -0.052 0.000 2.201 35 L HA -0.147 4.191 4.340 -0.003 0.000 0.212 35 L C 2.256 179.032 176.870 -0.156 0.000 1.105 35 L CA 0.826 55.645 54.840 -0.036 0.000 0.775 35 L CB -0.085 41.977 42.059 0.005 0.000 0.913 35 L HN 0.183 nan 8.230 nan 0.000 0.440 36 Q N 0.241 119.849 119.800 -0.320 0.000 1.956 36 Q HA -0.224 4.114 4.340 -0.003 0.000 0.208 36 Q C -0.535 175.151 176.000 -0.522 0.000 0.998 36 Q CA 2.227 57.633 55.803 -0.662 0.000 0.855 36 Q CB -1.341 27.006 28.738 -0.652 0.000 0.928 36 Q HN 0.407 nan 8.270 nan 0.000 0.418 37 P HA -0.200 nan 4.420 nan 0.000 0.217 37 P C 1.173 178.370 177.300 -0.170 0.000 1.148 37 P CA 1.461 64.420 63.100 -0.236 0.000 0.834 37 P CB -0.116 31.465 31.700 -0.198 0.000 0.783 38 L N -1.718 119.412 121.223 -0.155 0.000 2.179 38 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 38 L C 2.851 179.732 176.870 0.018 0.000 1.096 38 L CA 0.809 55.568 54.840 -0.135 0.000 0.779 38 L CB -0.763 41.200 42.059 -0.161 0.000 0.922 38 L HN -0.087 nan 8.230 nan 0.000 0.443 39 L N -0.677 120.589 121.223 0.073 0.000 2.044 39 L HA -0.201 4.138 4.340 -0.003 0.000 0.205 39 L C 2.522 179.513 176.870 0.202 0.000 1.075 39 L CA 0.760 55.739 54.840 0.232 0.000 0.747 39 L CB -0.341 41.877 42.059 0.266 0.000 0.903 39 L HN 0.206 nan 8.230 nan 0.000 0.435 40 L N -0.767 120.519 121.223 0.104 0.000 2.046 40 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 40 L C 2.636 179.564 176.870 0.096 0.000 1.077 40 L CA 1.623 56.558 54.840 0.158 0.000 0.747 40 L CB -0.473 41.659 42.059 0.123 0.000 0.896 40 L HN 0.087 nan 8.230 nan 0.000 0.432 41 S N -0.635 115.084 115.700 0.032 0.000 2.365 41 S HA -0.239 4.229 4.470 -0.003 0.000 0.225 41 S C 2.080 176.708 174.600 0.045 0.000 1.039 41 S CA 1.316 59.521 58.200 0.007 0.000 1.033 41 S CB -0.543 62.620 63.200 -0.061 0.000 0.887 41 S HN 0.685 nan 8.310 nan 0.000 0.447 42 A N 0.594 123.472 122.820 0.098 0.000 1.972 42 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 42 A C 2.053 179.710 177.584 0.122 0.000 1.169 42 A CA 1.743 53.870 52.037 0.151 0.000 0.635 42 A CB -0.595 18.593 19.000 0.312 0.000 0.810 42 A HN 0.620 nan 8.150 nan 0.000 0.446 43 Q N -0.452 119.425 119.800 0.128 0.000 2.049 43 Q HA -0.062 4.276 4.340 -0.003 0.000 0.198 43 Q C 1.996 178.048 176.000 0.086 0.000 0.971 43 Q CA 1.194 57.065 55.803 0.113 0.000 0.833 43 Q CB -0.185 28.640 28.738 0.144 0.000 0.896 43 Q HN 0.687 nan 8.270 nan 0.000 0.434 44 L N 0.249 121.520 121.223 0.079 0.000 2.131 44 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 44 L C 2.265 179.161 176.870 0.044 0.000 1.092 44 L CA 1.668 56.543 54.840 0.058 0.000 0.759 44 L CB -0.376 41.711 42.059 0.047 0.000 0.903 44 L HN 0.406 nan 8.230 nan 0.000 0.435 45 T N -3.980 110.599 114.554 0.043 0.000 3.092 45 T HA 0.250 4.599 4.350 -0.003 0.000 0.258 45 T C 1.173 175.897 174.700 0.039 0.000 1.031 45 T CA 0.237 62.357 62.100 0.033 0.000 0.925 45 T CB 0.384 69.266 68.868 0.023 0.000 1.036 45 T HN 0.366 nan 8.240 nan 0.000 0.544 46 G N 2.825 111.655 108.800 0.049 0.000 2.386 46 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.295 46 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.295 46 G C 0.003 174.932 174.900 0.049 0.000 0.979 46 G CA 0.423 45.552 45.100 0.048 0.000 1.193 46 G HN 0.640 nan 8.290 nan 0.000 0.508 47 M N -0.141 119.503 119.600 0.072 0.000 2.202 47 M HA 0.300 4.778 4.480 -0.003 0.000 0.316 47 M C 0.848 177.184 176.300 0.060 0.000 1.138 47 M CA 0.210 55.560 55.300 0.083 0.000 1.151 47 M CB 0.648 33.341 32.600 0.155 0.000 1.422 47 M HN 0.122 nan 8.290 nan 0.000 0.471 48 T N 2.271 116.849 114.554 0.040 0.000 2.733 48 T HA 0.440 4.788 4.350 -0.003 0.000 0.294 48 T C -0.386 174.286 174.700 -0.046 0.000 0.956 48 T CA -0.700 61.397 62.100 -0.005 0.000 0.987 48 T CB 0.204 69.064 68.868 -0.013 0.000 0.920 48 T HN 0.509 nan 8.240 nan 0.000 0.470 49 V N 2.224 122.075 119.914 -0.104 0.000 2.532 49 V HA 0.788 4.906 4.120 -0.003 0.000 0.295 49 V C -0.080 175.865 176.094 -0.249 0.000 1.041 49 V CA -0.631 61.527 62.300 -0.237 0.000 0.926 49 V CB 1.695 33.344 31.823 -0.289 0.000 0.992 49 V HN 0.745 nan 8.190 nan 0.000 0.457 50 T N 6.685 121.057 114.554 -0.303 0.000 2.893 50 T HA 0.526 4.875 4.350 -0.003 0.000 0.324 50 T C -0.096 174.386 174.700 -0.364 0.000 1.082 50 T CA -0.255 61.679 62.100 -0.277 0.000 0.983 50 T CB 0.368 69.117 68.868 -0.199 0.000 1.005 50 T HN 0.597 nan 8.240 nan 0.000 0.475 51 I N 3.804 124.093 120.570 -0.469 0.000 2.556 51 I HA 0.247 4.416 4.170 -0.003 0.000 0.284 51 I C 0.586 176.426 176.117 -0.461 0.000 1.114 51 I CA -0.010 60.902 61.300 -0.646 0.000 1.418 51 I CB -0.075 37.306 38.000 -1.031 0.000 1.394 51 I HN 0.501 nan 8.210 nan 0.000 0.552 52 K N 4.260 124.463 120.400 -0.329 0.000 2.427 52 K HA 0.698 5.016 4.320 -0.003 0.000 0.252 52 K C -0.721 175.801 176.600 -0.131 0.000 0.931 52 K CA -0.628 55.538 56.287 -0.201 0.000 0.793 52 K CB 2.693 35.115 32.500 -0.130 0.000 1.211 52 K HN 0.567 nan 8.250 nan 0.000 0.426 53 S N 0.049 115.684 115.700 -0.110 0.000 2.587 53 S HA 0.243 4.712 4.470 -0.003 0.000 0.269 53 S C 0.308 174.883 174.600 -0.043 0.000 1.154 53 S CA -0.591 57.572 58.200 -0.063 0.000 0.824 53 S CB 1.653 64.815 63.200 -0.063 0.000 1.118 53 S HN 0.561 nan 8.310 nan 0.000 0.462 54 S N 0.984 116.669 115.700 -0.026 0.000 2.335 54 S HA 0.018 4.486 4.470 -0.003 0.000 0.216 54 S C 0.772 175.367 174.600 -0.008 0.000 1.032 54 S CA 1.643 59.834 58.200 -0.016 0.000 1.000 54 S CB -0.378 62.817 63.200 -0.009 0.000 0.928 54 S HN 0.952 nan 8.310 nan 0.000 0.434 55 T N -1.099 113.456 114.554 0.002 0.000 2.795 55 T HA 0.447 4.796 4.350 -0.003 0.000 0.282 55 T C 0.067 174.791 174.700 0.041 0.000 0.980 55 T CA -0.732 61.379 62.100 0.019 0.000 1.012 55 T CB 1.363 70.247 68.868 0.027 0.000 0.936 55 T HN 0.204 nan 8.240 nan 0.000 0.457 56 c N 2.597 121.229 118.600 0.052 0.000 3.104 56 c HA 0.208 4.777 4.570 -0.003 0.000 0.284 56 c C 1.274 175.466 174.090 0.169 0.000 1.326 56 c CA -0.566 55.824 56.329 0.101 0.000 1.725 56 c CB -1.271 41.257 42.510 0.030 0.000 2.156 56 c HN 0.952 nan 8.230 nan 0.000 0.638 57 E N 1.290 121.548 120.200 0.096 0.000 2.404 57 E HA 0.053 4.401 4.350 -0.003 0.000 0.261 57 E C -0.009 176.573 176.600 -0.031 0.000 1.074 57 E CA 0.424 56.850 56.400 0.043 0.000 0.917 57 E CB 0.668 30.381 29.700 0.022 0.000 0.965 57 E HN 0.204 nan 8.360 nan 0.000 0.433 58 S N 0.999 116.618 115.700 -0.135 0.000 2.558 58 S HA 0.304 4.772 4.470 -0.003 0.000 0.293 58 S C 1.112 175.575 174.600 -0.229 0.000 1.292 58 S CA 0.986 58.983 58.200 -0.339 0.000 1.063 58 S CB -0.507 62.566 63.200 -0.212 0.000 0.831 58 S HN 0.970 nan 8.310 nan 0.000 0.499 59 G N 2.860 111.477 108.800 -0.305 0.000 2.175 59 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.244 59 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.244 59 G C 0.185 175.180 174.900 0.159 0.000 0.982 59 G CA 0.344 45.438 45.100 -0.010 0.000 0.641 59 G HN 1.525 nan 8.290 nan 0.000 0.527 60 S N -0.343 115.373 115.700 0.027 0.000 2.707 60 S HA 0.773 5.241 4.470 -0.003 0.000 0.276 60 S C 0.702 175.095 174.600 -0.345 0.000 1.179 60 S CA 0.090 58.302 58.200 0.019 0.000 0.992 60 S CB 1.861 65.093 63.200 0.052 0.000 1.030 60 S HN 1.610 nan 8.310 nan 0.000 0.554 61 G N -0.092 108.320 108.800 -0.648 0.000 2.425 61 G HA2 0.612 4.571 3.960 -0.003 0.000 0.302 61 G HA3 0.612 4.571 3.960 -0.003 0.000 0.302 61 G C -0.900 173.772 174.900 -0.379 0.000 1.159 61 G CA -0.921 43.470 45.100 -1.182 0.000 0.865 61 G HN 0.829 nan 8.290 nan 0.000 0.515 62 F N -0.962 118.701 119.950 -0.479 0.000 2.613 62 F HA 0.795 5.320 4.527 -0.005 0.000 0.314 62 F C 0.149 175.847 175.800 -0.169 0.000 1.075 62 F CA -1.332 56.510 58.000 -0.262 0.000 0.945 62 F CB 2.126 40.983 39.000 -0.239 0.000 1.310 62 F HN 0.627 nan 8.300 nan 0.000 0.467 63 A N 0.786 123.547 122.820 -0.098 0.000 2.704 63 A HA 0.348 4.667 4.320 -0.003 0.000 0.260 63 A C -0.445 177.149 177.584 0.016 0.000 1.144 63 A CA -0.002 51.959 52.037 -0.126 0.000 0.985 63 A CB -0.243 18.701 19.000 -0.092 0.000 1.256 63 A HN 0.808 nan 8.150 nan 0.000 0.598 64 E N 0.078 120.351 120.200 0.121 0.000 2.246 64 E HA 0.574 4.923 4.350 -0.003 0.000 0.266 64 E C -2.000 174.649 176.600 0.081 0.000 0.880 64 E CA -0.488 55.960 56.400 0.080 0.000 0.762 64 E CB 2.340 32.051 29.700 0.019 0.000 1.180 64 E HN 0.276 nan 8.360 nan 0.000 0.416 65 V N 4.071 123.984 119.914 -0.002 0.000 2.817 65 V HA 0.332 4.451 4.120 -0.003 0.000 0.303 65 V C -1.511 174.385 176.094 -0.330 0.000 1.151 65 V CA -0.468 61.708 62.300 -0.208 0.000 0.929 65 V CB 2.005 33.681 31.823 -0.245 0.000 1.030 65 V HN 0.838 nan 8.190 nan 0.000 0.427 66 Q N 3.888 123.469 119.800 -0.365 0.000 2.230 66 Q HA 0.600 4.938 4.340 -0.003 0.000 0.253 66 Q C -1.831 173.917 176.000 -0.419 0.000 0.919 66 Q CA -0.566 55.085 55.803 -0.254 0.000 0.908 66 Q CB 1.684 30.343 28.738 -0.132 0.000 1.245 66 Q HN 0.715 nan 8.270 nan 0.000 0.437 67 F N 2.511 122.451 119.950 -0.017 0.000 2.427 67 F HA 0.400 4.925 4.527 -0.002 0.000 0.348 67 F C -0.443 175.348 175.800 -0.015 0.000 1.125 67 F CA -0.768 57.223 58.000 -0.014 0.000 0.989 67 F CB 1.513 40.509 39.000 -0.006 0.000 1.165 67 F HN 0.458 nan 8.300 nan 0.000 0.442 68 N N 1.891 120.669 118.700 0.130 0.000 2.314 68 N HA 0.311 5.049 4.740 -0.003 0.000 0.294 68 N C 0.487 176.040 175.510 0.073 0.000 1.029 68 N CA -0.594 52.502 53.050 0.076 0.000 0.845 68 N CB 1.160 39.662 38.487 0.025 0.000 1.321 68 N HN 0.340 nan 8.380 nan 0.000 0.481 69 N N 1.261 119.994 118.700 0.056 0.000 2.142 69 N HA -0.100 4.639 4.740 -0.003 0.000 0.186 69 N C -0.367 175.160 175.510 0.027 0.000 1.023 69 N CA 0.797 53.871 53.050 0.040 0.000 0.852 69 N CB -0.575 37.928 38.487 0.027 0.000 0.998 69 N HN 0.811 nan 8.380 nan 0.000 0.424 70 D N 0.000 120.412 120.400 0.020 0.000 6.856 70 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 70 D CA 0.000 54.007 54.000 0.011 0.000 0.868 70 D CB 0.000 40.803 40.800 0.005 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683