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 1i7a_1_B DATA FIRST_RESID 3 DATA SEQUENCE EQPIFTTRAH VFQIXXXXXX NWVPASKQAV TVSYFYDVTR NSYRIISVDG DATA SEQUENCE AKVIINSTIT PNMTFTKTSQ KFGQWADSRA NTVFGLGFSS ELQLTKFAEK DATA SEQUENCE FQEVREAAR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.632 176.600 0.054 0.000 1.382 3 E CA 0.000 56.429 56.400 0.048 0.000 0.976 3 E CB 0.000 29.719 29.700 0.031 0.000 0.812 4 Q N 1.580 121.403 119.800 0.039 0.000 2.248 4 Q HA 0.514 4.854 4.340 0.000 0.000 0.263 4 Q C -2.399 173.606 176.000 0.008 0.000 1.007 4 Q CA -1.768 54.049 55.803 0.024 0.000 0.877 4 Q CB 1.127 29.866 28.738 0.003 0.000 1.315 4 Q HN 0.153 nan 8.270 nan 0.000 0.454 5 P HA 0.195 nan 4.420 nan 0.000 0.272 5 P C 0.773 178.007 177.300 -0.111 0.000 1.223 5 P CA -0.194 62.786 63.100 -0.200 0.000 0.784 5 P CB 0.584 32.041 31.700 -0.404 0.000 0.923 6 I N -0.016 120.502 120.570 -0.088 0.000 2.185 6 I HA -0.210 3.960 4.170 0.000 0.000 0.246 6 I C 0.798 176.939 176.117 0.040 0.000 1.088 6 I CA 1.802 63.097 61.300 -0.009 0.000 1.347 6 I CB -0.296 37.726 38.000 0.038 0.000 1.041 6 I HN 0.277 nan 8.210 nan 0.000 0.415 7 F N -0.494 119.363 119.950 -0.154 0.000 2.652 7 F HA 0.425 4.952 4.527 0.000 0.000 0.320 7 F C -0.682 175.119 175.800 0.003 0.000 1.115 7 F CA -0.772 57.160 58.000 -0.113 0.000 1.053 7 F CB 1.442 40.283 39.000 -0.265 0.000 1.297 7 F HN -0.355 nan 8.300 nan 0.000 0.471 8 T N 4.146 118.288 114.554 -0.687 0.000 2.912 8 T HA 0.745 5.095 4.350 0.000 0.000 0.299 8 T C -1.210 173.122 174.700 -0.615 0.000 1.052 8 T CA -0.012 61.807 62.100 -0.468 0.000 0.996 8 T CB 1.735 70.458 68.868 -0.242 0.000 1.070 8 T HN 0.993 nan 8.240 nan 0.000 0.465 9 T N 2.411 116.790 114.554 -0.292 0.000 2.671 9 T HA 0.646 4.997 4.350 0.000 0.000 0.300 9 T C -1.678 173.005 174.700 -0.029 0.000 1.238 9 T CA -0.723 61.303 62.100 -0.123 0.000 1.020 9 T CB 1.442 70.374 68.868 0.107 0.000 1.503 9 T HN 0.592 nan 8.240 nan 0.000 0.497 10 R N 0.496 120.999 120.500 0.007 0.000 2.561 10 R HA 0.814 5.154 4.340 0.000 0.000 0.297 10 R C -1.190 175.004 176.300 -0.177 0.000 0.969 10 R CA -0.715 55.339 56.100 -0.076 0.000 0.879 10 R CB 1.900 32.165 30.300 -0.058 0.000 1.178 10 R HN 0.818 nan 8.270 nan 0.000 0.445 11 A N 1.783 124.415 122.820 -0.313 0.000 2.599 11 A HA 0.479 4.799 4.320 0.000 0.000 0.290 11 A C -1.723 175.630 177.584 -0.386 0.000 1.101 11 A CA -0.791 50.960 52.037 -0.476 0.000 0.674 11 A CB 1.152 19.542 19.000 -1.018 0.000 1.277 11 A HN 0.769 nan 8.150 nan 0.000 0.419 12 H N -0.650 118.254 119.070 -0.276 0.000 2.502 12 H HA 0.546 5.102 4.556 0.000 0.000 0.327 12 H C -0.360 174.771 175.328 -0.328 0.000 1.099 12 H CA 0.176 56.078 56.048 -0.244 0.000 1.323 12 H CB 1.459 31.180 29.762 -0.067 0.000 1.450 12 H HN 0.386 nan 8.280 nan 0.000 0.502 13 V N 4.915 124.596 119.914 -0.387 0.000 2.435 13 V HA 0.367 4.487 4.120 0.000 0.000 0.290 13 V C -0.647 175.132 176.094 -0.525 0.000 1.030 13 V CA -0.555 61.561 62.300 -0.307 0.000 0.881 13 V CB 0.601 32.319 31.823 -0.176 0.000 0.983 13 V HN 0.540 nan 8.190 nan 0.000 0.445 14 F N 2.421 122.413 119.950 0.070 0.000 2.603 14 F HA 0.756 5.284 4.527 0.000 0.000 0.317 14 F C 0.037 176.064 175.800 0.377 0.000 1.066 14 F CA -0.662 57.454 58.000 0.193 0.000 0.941 14 F CB 2.126 41.189 39.000 0.104 0.000 1.291 14 F HN 0.553 nan 8.300 nan 0.000 0.472 15 Q N 1.287 121.479 119.800 0.654 0.000 2.482 15 Q HA 0.761 5.102 4.340 0.000 0.000 0.286 15 Q C -1.932 174.210 176.000 0.237 0.000 1.007 15 Q CA -0.837 55.226 55.803 0.433 0.000 0.801 15 Q CB 2.970 31.802 28.738 0.156 0.000 1.455 15 Q HN 0.705 nan 8.270 nan 0.000 0.398 24 W N 0.675 121.959 121.300 -0.025 0.000 2.137 24 W HA 0.482 5.142 4.660 0.001 0.000 0.344 24 W C 0.654 177.230 176.519 0.094 0.000 1.286 24 W CA -0.121 57.244 57.345 0.033 0.000 1.240 24 W CB 0.431 29.875 29.460 -0.026 0.000 1.141 24 W HN 0.137 nan 8.180 nan 0.000 0.579 25 V N 4.727 124.933 119.914 0.487 0.000 2.808 25 V HA 0.457 4.577 4.120 0.000 0.000 0.308 25 V C -2.144 174.188 176.094 0.397 0.000 1.099 25 V CA -2.754 59.750 62.300 0.339 0.000 0.920 25 V CB 2.227 34.159 31.823 0.182 0.000 1.014 25 V HN 0.308 nan 8.190 nan 0.000 0.425 26 P HA 0.236 nan 4.420 nan 0.000 0.271 26 P C -0.172 177.101 177.300 -0.046 0.000 1.216 26 P CA -0.005 63.092 63.100 -0.005 0.000 0.771 26 P CB 1.793 33.498 31.700 0.008 0.000 0.864 27 A N 2.684 125.413 122.820 -0.151 0.000 2.324 27 A HA 0.234 4.554 4.320 0.000 0.000 0.220 27 A C 0.789 178.318 177.584 -0.092 0.000 1.209 27 A CA 0.292 52.295 52.037 -0.057 0.000 0.918 27 A CB -0.067 18.946 19.000 0.021 0.000 0.959 27 A HN 0.615 nan 8.150 nan 0.000 0.507 28 S N -1.006 114.591 115.700 -0.173 0.000 2.536 28 S HA 0.490 4.960 4.470 0.000 0.000 0.298 28 S C 0.190 174.718 174.600 -0.120 0.000 1.083 28 S CA -0.678 57.435 58.200 -0.145 0.000 0.995 28 S CB 1.760 64.844 63.200 -0.193 0.000 1.058 28 S HN 0.210 nan 8.310 nan 0.000 0.488 29 K N 0.618 120.970 120.400 -0.081 0.000 2.209 29 K HA -0.083 4.237 4.320 0.000 0.000 0.204 29 K C 0.258 176.833 176.600 -0.043 0.000 1.048 29 K CA 1.456 57.714 56.287 -0.048 0.000 0.940 29 K CB -0.202 32.276 32.500 -0.037 0.000 0.729 29 K HN 0.792 nan 8.250 nan 0.000 0.451 30 Q N -1.855 117.883 119.800 -0.104 0.000 2.776 30 Q HA 0.458 4.798 4.340 0.000 0.000 0.347 30 Q C -1.569 174.169 176.000 -0.436 0.000 0.749 30 Q CA -0.833 54.877 55.803 -0.155 0.000 0.866 30 Q CB 0.441 29.126 28.738 -0.088 0.000 1.270 30 Q HN 0.029 nan 8.270 nan 0.000 0.512 31 A N 0.714 123.155 122.820 -0.630 0.000 2.454 31 A HA 0.575 4.895 4.320 0.000 0.000 0.260 31 A C 0.214 177.605 177.584 -0.322 0.000 1.106 31 A CA 0.094 51.732 52.037 -0.666 0.000 0.780 31 A CB -0.520 18.174 19.000 -0.510 0.000 1.044 31 A HN 0.908 nan 8.150 nan 0.000 0.498 32 V N 0.337 120.085 119.914 -0.276 0.000 3.158 32 V HA 0.761 4.881 4.120 0.000 0.000 0.315 32 V C 0.237 176.253 176.094 -0.130 0.000 1.148 32 V CA -0.815 61.385 62.300 -0.166 0.000 1.042 32 V CB 1.261 33.000 31.823 -0.141 0.000 1.101 32 V HN 0.695 nan 8.190 nan 0.000 0.448 33 T N 1.548 116.055 114.554 -0.078 0.000 2.869 33 T HA 0.597 4.947 4.350 0.000 0.000 0.295 33 T C -0.351 174.335 174.700 -0.024 0.000 0.987 33 T CA -0.100 61.971 62.100 -0.048 0.000 1.109 33 T CB 1.056 69.913 68.868 -0.019 0.000 0.932 33 T HN 0.705 nan 8.240 nan 0.000 0.518 34 V N 3.291 123.201 119.914 -0.006 0.000 2.483 34 V HA 0.562 4.682 4.120 0.000 0.000 0.297 34 V C -0.277 175.863 176.094 0.077 0.000 1.027 34 V CA -0.725 61.607 62.300 0.053 0.000 0.855 34 V CB 1.881 33.752 31.823 0.079 0.000 0.995 34 V HN 0.965 nan 8.190 nan 0.000 0.424 35 S N 2.980 118.717 115.700 0.062 0.000 2.570 35 S HA 0.776 5.247 4.470 0.000 0.000 0.286 35 S C -1.446 173.125 174.600 -0.048 0.000 1.099 35 S CA -0.610 57.576 58.200 -0.023 0.000 0.913 35 S CB 1.703 64.774 63.200 -0.216 0.000 1.085 35 S HN 0.512 nan 8.310 nan 0.000 0.480 36 Y N 0.942 121.143 120.300 -0.166 0.000 2.320 36 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 36 Y C -0.466 175.300 175.900 -0.223 0.000 1.055 36 Y CA -0.500 57.558 58.100 -0.071 0.000 1.143 36 Y CB 0.654 39.086 38.460 -0.047 0.000 1.193 36 Y HN 0.516 nan 8.280 nan 0.000 0.477 37 F N 1.564 121.682 119.950 0.280 0.000 2.593 37 F HA 0.348 4.876 4.527 0.001 0.000 0.320 37 F C -0.971 174.962 175.800 0.221 0.000 1.060 37 F CA -1.405 56.722 58.000 0.213 0.000 0.940 37 F CB 1.352 40.412 39.000 0.100 0.000 1.268 37 F HN 0.312 nan 8.300 nan 0.000 0.475 38 Y N 2.261 122.670 120.300 0.183 0.000 2.335 38 Y HA 0.327 4.877 4.550 0.000 0.000 0.339 38 Y C -0.474 175.372 175.900 -0.090 0.000 0.987 38 Y CA -1.364 56.626 58.100 -0.184 0.000 1.140 38 Y CB 0.612 38.898 38.460 -0.288 0.000 1.173 38 Y HN 0.449 nan 8.280 nan 0.000 0.486 39 D N 6.368 126.444 120.400 -0.540 0.000 2.441 39 D HA 0.117 4.757 4.640 0.000 0.000 0.221 39 D C 1.213 177.022 176.300 -0.819 0.000 1.156 39 D CA 0.054 53.762 54.000 -0.485 0.000 0.896 39 D CB 0.809 41.468 40.800 -0.236 0.000 1.028 39 D HN 0.553 nan 8.370 nan 0.000 0.509 40 V N 2.278 121.713 119.914 -0.798 0.000 2.255 40 V HA -0.243 3.877 4.120 0.000 0.000 0.247 40 V C 2.153 178.055 176.094 -0.320 0.000 1.051 40 V CA 1.781 63.705 62.300 -0.626 0.000 1.018 40 V CB -1.532 30.113 31.823 -0.296 0.000 0.641 40 V HN 0.424 nan 8.190 nan 0.000 0.445 41 T N 1.009 115.427 114.554 -0.226 0.000 2.592 41 T HA -0.276 4.074 4.350 0.000 0.000 0.267 41 T C 1.940 176.569 174.700 -0.119 0.000 1.060 41 T CA 2.757 64.776 62.100 -0.135 0.000 1.167 41 T CB -0.405 68.398 68.868 -0.108 0.000 0.863 41 T HN 0.590 nan 8.240 nan 0.000 0.431 42 R N 0.942 121.358 120.500 -0.140 0.000 2.297 42 R HA 0.182 4.522 4.340 0.000 0.000 0.197 42 R C 0.077 176.326 176.300 -0.085 0.000 0.943 42 R CA -0.065 55.980 56.100 -0.091 0.000 1.038 42 R CB -0.018 30.241 30.300 -0.068 0.000 0.957 42 R HN 0.305 nan 8.270 nan 0.000 0.484 43 N N 1.668 120.276 118.700 -0.154 0.000 2.641 43 N HA -0.148 4.592 4.740 0.000 0.000 0.267 43 N C -1.237 174.292 175.510 0.030 0.000 1.087 43 N CA 1.569 54.595 53.050 -0.040 0.000 0.731 43 N CB -0.853 37.655 38.487 0.035 0.000 0.886 43 N HN 0.480 nan 8.380 nan 0.000 0.547 44 S N -1.173 114.510 115.700 -0.028 0.000 2.611 44 S HA 0.520 4.990 4.470 0.000 0.000 0.270 44 S C -1.215 173.375 174.600 -0.016 0.000 1.131 44 S CA -1.046 57.187 58.200 0.054 0.000 0.826 44 S CB 1.310 64.546 63.200 0.059 0.000 1.095 44 S HN 0.148 nan 8.310 nan 0.000 0.461 45 Y N 0.493 120.882 120.300 0.147 0.000 2.352 45 Y HA 0.784 5.334 4.550 0.001 0.000 0.326 45 Y C 0.659 176.611 175.900 0.087 0.000 1.166 45 Y CA -0.398 57.797 58.100 0.158 0.000 1.182 45 Y CB 1.313 39.847 38.460 0.124 0.000 1.216 45 Y HN 0.860 nan 8.280 nan 0.000 0.474 46 R N 2.464 123.117 120.500 0.255 0.000 2.575 46 R HA 0.573 4.914 4.340 0.000 0.000 0.293 46 R C -1.883 174.495 176.300 0.131 0.000 0.983 46 R CA -0.388 55.809 56.100 0.162 0.000 0.887 46 R CB 0.821 31.203 30.300 0.137 0.000 1.184 46 R HN 0.755 nan 8.270 nan 0.000 0.445 47 I N 6.253 126.823 120.570 0.000 0.000 2.312 47 I HA 0.308 4.478 4.170 0.000 0.000 0.291 47 I C -0.200 175.953 176.117 0.060 0.000 1.031 47 I CA -0.264 60.965 61.300 -0.118 0.000 1.293 47 I CB 0.855 38.705 38.000 -0.250 0.000 1.403 47 I HN 0.482 nan 8.210 nan 0.000 0.484 48 I N 5.334 125.990 120.570 0.143 0.000 2.509 48 I HA 0.396 4.567 4.170 0.000 0.000 0.293 48 I C -0.199 175.995 176.117 0.128 0.000 1.020 48 I CA -0.394 61.001 61.300 0.157 0.000 1.088 48 I CB 2.083 40.220 38.000 0.229 0.000 1.267 48 I HN 0.434 nan 8.210 nan 0.000 0.430 49 S N 5.368 121.103 115.700 0.059 0.000 2.619 49 S HA 0.714 5.184 4.470 0.000 0.000 0.280 49 S C -0.987 173.620 174.600 0.012 0.000 1.150 49 S CA -0.569 57.649 58.200 0.030 0.000 0.978 49 S CB 1.500 64.691 63.200 -0.014 0.000 1.041 49 S HN 0.486 nan 8.310 nan 0.000 0.485 50 V N 1.475 121.395 119.914 0.010 0.000 2.769 50 V HA 0.880 5.000 4.120 0.000 0.000 0.312 50 V C -1.127 174.957 176.094 -0.016 0.000 1.061 50 V CA -0.753 61.547 62.300 -0.000 0.000 0.931 50 V CB 1.982 33.807 31.823 0.003 0.000 1.010 50 V HN 0.840 nan 8.190 nan 0.000 0.433 51 D N 2.010 122.398 120.400 -0.019 0.000 2.330 51 D HA 0.597 5.238 4.640 0.000 0.000 0.249 51 D C 0.514 176.802 176.300 -0.020 0.000 1.306 51 D CA 1.177 55.159 54.000 -0.029 0.000 0.956 51 D CB 0.911 41.685 40.800 -0.043 0.000 1.261 51 D HN 1.459 nan 8.370 nan 0.000 0.544 52 G N 2.643 111.432 108.800 -0.017 0.000 2.536 52 G HA2 -0.261 3.699 3.960 0.000 0.000 0.277 52 G HA3 -0.261 3.699 3.960 0.000 0.000 0.277 52 G C 1.156 176.051 174.900 -0.009 0.000 1.155 52 G CA 0.365 45.457 45.100 -0.013 0.000 0.960 52 G HN 1.121 nan 8.290 nan 0.000 0.544 53 A N 0.835 123.651 122.820 -0.007 0.000 2.238 53 A HA 0.479 4.799 4.320 0.000 0.000 0.208 53 A C 1.049 178.633 177.584 -0.001 0.000 1.177 53 A CA 1.950 53.984 52.037 -0.004 0.000 0.804 53 A CB -0.388 18.610 19.000 -0.003 0.000 0.823 53 A HN 1.017 nan 8.150 nan 0.000 0.482 54 K N -0.961 119.439 120.400 -0.001 0.000 2.385 54 K HA 0.669 4.989 4.320 0.000 0.000 0.248 54 K C -1.259 175.346 176.600 0.008 0.000 0.955 54 K CA -0.807 55.484 56.287 0.006 0.000 0.816 54 K CB 2.344 34.850 32.500 0.011 0.000 1.250 54 K HN -0.080 nan 8.250 nan 0.000 0.434 55 V N 4.671 124.596 119.914 0.018 0.000 2.333 55 V HA 0.221 4.341 4.120 0.000 0.000 0.274 55 V C 0.666 176.786 176.094 0.043 0.000 1.028 55 V CA -0.655 61.659 62.300 0.023 0.000 0.851 55 V CB 0.274 32.112 31.823 0.024 0.000 1.000 55 V HN 0.870 nan 8.190 nan 0.000 0.456 56 I N 4.705 125.296 120.570 0.034 0.000 3.603 56 I HA 0.448 4.618 4.170 0.000 0.000 0.297 56 I C 0.210 176.371 176.117 0.074 0.000 1.269 56 I CA 0.542 61.880 61.300 0.062 0.000 1.361 56 I CB 0.150 38.166 38.000 0.027 0.000 1.063 56 I HN 0.366 nan 8.210 nan 0.000 0.448 57 I N 1.789 122.352 120.570 -0.012 0.000 2.571 57 I HA 0.359 4.529 4.170 0.000 0.000 0.289 57 I C -1.092 175.022 176.117 -0.006 0.000 1.115 57 I CA -0.363 60.833 61.300 -0.174 0.000 1.045 57 I CB 1.980 39.783 38.000 -0.327 0.000 1.238 57 I HN -0.022 nan 8.210 nan 0.000 0.424 58 N N 3.443 122.195 118.700 0.087 0.000 2.700 58 N HA 0.125 4.865 4.740 0.000 0.000 0.242 58 N C -1.470 174.160 175.510 0.201 0.000 1.541 58 N CA -0.013 53.110 53.050 0.123 0.000 0.764 58 N CB 1.244 39.797 38.487 0.111 0.000 1.319 58 N HN 0.478 nan 8.380 nan 0.000 0.518 59 S N 0.345 116.183 115.700 0.230 0.000 2.438 59 S HA 0.441 4.911 4.470 0.000 0.000 0.316 59 S C -0.288 174.462 174.600 0.250 0.000 1.084 59 S CA -0.129 58.294 58.200 0.373 0.000 1.107 59 S CB 0.327 63.943 63.200 0.692 0.000 0.981 59 S HN 0.263 nan 8.310 nan 0.000 0.466 60 T N 6.402 121.089 114.554 0.222 0.000 2.794 60 T HA 0.315 4.665 4.350 0.000 0.000 0.296 60 T C 0.027 174.803 174.700 0.127 0.000 0.949 60 T CA -0.307 61.881 62.100 0.146 0.000 1.101 60 T CB -0.020 68.922 68.868 0.123 0.000 0.905 60 T HN 0.466 nan 8.240 nan 0.000 0.516 61 I N 5.082 125.668 120.570 0.027 0.000 2.312 61 I HA 0.247 4.417 4.170 0.000 0.000 0.291 61 I C 1.247 177.343 176.117 -0.035 0.000 1.031 61 I CA -0.626 60.610 61.300 -0.107 0.000 1.293 61 I CB 0.050 37.778 38.000 -0.453 0.000 1.403 61 I HN 0.656 nan 8.210 nan 0.000 0.484 62 T N 3.718 118.286 114.554 0.023 0.000 2.936 62 T HA 0.485 4.835 4.350 0.000 0.000 0.282 62 T C -1.963 172.760 174.700 0.039 0.000 1.003 62 T CA -1.884 60.246 62.100 0.049 0.000 1.005 62 T CB 1.957 70.877 68.868 0.085 0.000 1.097 62 T HN 0.217 nan 8.240 nan 0.000 0.532 63 P HA -0.099 nan 4.420 nan 0.000 0.216 63 P C 1.309 178.658 177.300 0.082 0.000 1.150 63 P CA 0.912 64.040 63.100 0.048 0.000 0.837 63 P CB -0.058 31.668 31.700 0.043 0.000 0.786 64 N N -1.418 117.340 118.700 0.097 0.000 2.461 64 N HA -0.024 4.716 4.740 0.000 0.000 0.188 64 N C 0.357 175.966 175.510 0.166 0.000 1.134 64 N CA 0.305 53.424 53.050 0.115 0.000 0.878 64 N CB -0.582 37.964 38.487 0.098 0.000 0.972 64 N HN 0.212 nan 8.380 nan 0.000 0.456 65 M N 1.158 120.885 119.600 0.211 0.000 2.235 65 M HA 0.158 4.638 4.480 0.000 0.000 0.351 65 M C 0.023 176.587 176.300 0.440 0.000 1.178 65 M CA -0.121 55.382 55.300 0.339 0.000 1.143 65 M CB 1.482 34.319 32.600 0.395 0.000 1.530 65 M HN 0.104 nan 8.290 nan 0.000 0.461 66 T N -0.049 114.759 114.554 0.422 0.000 2.886 66 T HA 0.537 4.887 4.350 0.000 0.000 0.292 66 T C -1.102 173.707 174.700 0.181 0.000 1.012 66 T CA -0.727 61.572 62.100 0.332 0.000 0.982 66 T CB 1.164 70.151 68.868 0.199 0.000 1.018 66 T HN 0.445 nan 8.240 nan 0.000 0.451 67 F N 2.944 122.743 119.950 -0.252 0.000 2.391 67 F HA 0.538 5.065 4.527 -0.000 0.000 0.359 67 F C -0.037 175.715 175.800 -0.080 0.000 1.122 67 F CA -0.252 57.498 58.000 -0.415 0.000 1.120 67 F CB 1.007 39.423 39.000 -0.973 0.000 1.142 67 F HN 0.695 nan 8.300 nan 0.000 0.483 68 T N 6.510 120.816 114.554 -0.413 0.000 2.771 68 T HA 0.200 4.550 4.350 0.000 0.000 0.281 68 T C -0.422 174.117 174.700 -0.269 0.000 0.982 68 T CA -0.754 61.229 62.100 -0.196 0.000 0.978 68 T CB 0.923 69.749 68.868 -0.069 0.000 0.930 68 T HN 0.494 nan 8.240 nan 0.000 0.447 69 K N 2.540 122.917 120.400 -0.039 0.000 2.316 69 K HA 0.194 4.515 4.320 0.000 0.000 0.289 69 K C 1.044 177.677 176.600 0.055 0.000 1.070 69 K CA -0.161 56.155 56.287 0.049 0.000 0.928 69 K CB 0.304 32.881 32.500 0.129 0.000 1.039 69 K HN 0.740 nan 8.250 nan 0.000 0.480 70 T N -0.695 113.915 114.554 0.094 0.000 3.134 70 T HA 0.156 4.506 4.350 0.000 0.000 0.260 70 T C 0.231 174.993 174.700 0.103 0.000 1.027 70 T CA -0.398 61.764 62.100 0.104 0.000 0.913 70 T CB 0.245 69.198 68.868 0.142 0.000 1.046 70 T HN 0.331 nan 8.240 nan 0.000 0.553 71 S N -0.561 115.214 115.700 0.126 0.000 2.645 71 S HA 0.314 4.784 4.470 0.000 0.000 0.268 71 S C -0.623 174.046 174.600 0.116 0.000 1.110 71 S CA -0.477 57.787 58.200 0.108 0.000 0.823 71 S CB 1.073 64.345 63.200 0.119 0.000 1.091 71 S HN -0.013 nan 8.310 nan 0.000 0.466 72 Q N 0.693 120.546 119.800 0.088 0.000 2.488 72 Q HA 0.311 4.651 4.340 0.000 0.000 0.211 72 Q C 0.698 176.757 176.000 0.098 0.000 0.967 72 Q CA 1.198 57.047 55.803 0.077 0.000 0.926 72 Q CB 0.071 28.841 28.738 0.054 0.000 0.992 72 Q HN 0.524 nan 8.270 nan 0.000 0.506 73 K N -1.757 118.735 120.400 0.153 0.000 2.562 73 K HA 0.198 4.518 4.320 0.000 0.000 0.201 73 K C -1.073 175.737 176.600 0.349 0.000 1.131 73 K CA -0.210 56.208 56.287 0.218 0.000 1.059 73 K CB 1.063 33.681 32.500 0.196 0.000 0.913 73 K HN -0.043 nan 8.250 nan 0.000 0.563 74 F N 0.109 120.139 119.950 0.132 0.000 2.578 74 F HA 0.641 5.167 4.527 -0.000 0.000 0.311 74 F C -0.429 175.429 175.800 0.096 0.000 1.094 74 F CA -0.534 57.526 58.000 0.099 0.000 0.923 74 F CB 2.110 41.065 39.000 -0.076 0.000 1.230 74 F HN -0.053 nan 8.300 nan 0.000 0.450 75 G N 3.602 112.183 108.800 -0.365 0.000 2.690 75 G HA2 0.595 4.556 3.960 0.000 0.000 0.291 75 G HA3 0.595 4.556 3.960 0.000 0.000 0.291 75 G C -2.315 172.245 174.900 -0.568 0.000 1.403 75 G CA -0.794 44.119 45.100 -0.312 0.000 0.864 75 G HN 0.797 nan 8.290 nan 0.000 0.480 76 Q N -1.301 118.072 119.800 -0.711 0.000 2.565 76 Q HA 0.771 5.111 4.340 0.000 0.000 0.294 76 Q C -1.787 174.130 176.000 -0.139 0.000 1.005 76 Q CA -1.279 54.392 55.803 -0.221 0.000 0.771 76 Q CB 2.681 31.530 28.738 0.185 0.000 1.486 76 Q HN 1.104 nan 8.270 nan 0.000 0.422 77 W N -0.047 121.263 121.300 0.018 0.000 3.573 77 W HA 0.790 5.450 4.660 0.000 0.000 0.306 77 W C -2.099 174.567 176.519 0.245 0.000 1.227 77 W CA -0.732 56.684 57.345 0.119 0.000 1.212 77 W CB 0.776 30.375 29.460 0.231 0.000 1.331 77 W HN 0.838 nan 8.180 nan 0.000 0.524 78 A N 3.241 126.249 122.820 0.313 0.000 2.331 78 A HA 0.459 4.779 4.320 0.000 0.000 0.283 78 A C -0.758 177.003 177.584 0.295 0.000 1.142 78 A CA -0.247 51.879 52.037 0.148 0.000 0.812 78 A CB 0.823 19.890 19.000 0.111 0.000 1.074 78 A HN 0.629 nan 8.150 nan 0.000 0.497 79 D N 2.322 122.801 120.400 0.131 0.000 2.438 79 D HA 0.292 4.932 4.640 0.000 0.000 0.257 79 D C 0.751 177.117 176.300 0.111 0.000 1.148 79 D CA -0.155 53.991 54.000 0.244 0.000 0.902 79 D CB 0.853 41.834 40.800 0.302 0.000 1.062 79 D HN 0.332 nan 8.370 nan 0.000 0.518 80 S N 2.607 118.384 115.700 0.128 0.000 2.365 80 S HA -0.219 4.251 4.470 0.000 0.000 0.225 80 S C 1.832 176.473 174.600 0.067 0.000 1.039 80 S CA 0.922 59.168 58.200 0.077 0.000 1.033 80 S CB -0.013 63.239 63.200 0.086 0.000 0.887 80 S HN 0.545 nan 8.310 nan 0.000 0.447 81 R N 1.014 121.575 120.500 0.101 0.000 2.211 81 R HA -0.080 4.260 4.340 0.000 0.000 0.240 81 R C 1.586 177.930 176.300 0.072 0.000 1.144 81 R CA 1.274 57.428 56.100 0.090 0.000 0.992 81 R CB -0.192 30.178 30.300 0.117 0.000 0.869 81 R HN 0.417 nan 8.270 nan 0.000 0.462 82 A N -0.466 122.392 122.820 0.063 0.000 2.431 82 A HA 0.108 4.428 4.320 0.000 0.000 0.239 82 A C 0.488 178.048 177.584 -0.040 0.000 1.230 82 A CA 0.190 52.241 52.037 0.023 0.000 0.928 82 A CB 0.197 19.221 19.000 0.040 0.000 1.006 82 A HN 0.496 nan 8.150 nan 0.000 0.520 83 N N -0.370 118.309 118.700 -0.035 0.000 2.708 83 N HA -0.164 4.576 4.740 0.000 0.000 0.249 83 N C -0.199 175.235 175.510 -0.126 0.000 1.097 83 N CA 1.464 54.478 53.050 -0.060 0.000 0.710 83 N CB -1.581 36.881 38.487 -0.042 0.000 1.032 83 N HN 0.546 nan 8.380 nan 0.000 0.551 84 T N -1.709 112.722 114.554 -0.206 0.000 2.903 84 T HA 0.671 5.021 4.350 0.000 0.000 0.299 84 T C -0.936 173.487 174.700 -0.461 0.000 1.093 84 T CA -0.381 61.515 62.100 -0.341 0.000 1.002 84 T CB 1.381 69.979 68.868 -0.450 0.000 1.127 84 T HN -0.017 nan 8.240 nan 0.000 0.488 85 V N 4.231 123.882 119.914 -0.437 0.000 2.435 85 V HA 0.602 4.722 4.120 0.000 0.000 0.290 85 V C -0.800 175.094 176.094 -0.334 0.000 1.030 85 V CA -0.699 61.381 62.300 -0.367 0.000 0.881 85 V CB 1.052 32.716 31.823 -0.265 0.000 0.983 85 V HN 0.775 nan 8.190 nan 0.000 0.445 86 F N 2.175 121.939 119.950 -0.309 0.000 2.422 86 F HA 0.791 5.318 4.527 0.000 0.000 0.333 86 F C 0.791 176.493 175.800 -0.164 0.000 1.095 86 F CA -0.692 57.065 58.000 -0.405 0.000 1.038 86 F CB 1.975 40.184 39.000 -1.319 0.000 1.156 86 F HN 0.560 nan 8.300 nan 0.000 0.483 87 G N 3.451 112.348 108.800 0.162 0.000 2.617 87 G HA2 0.696 4.656 3.960 0.000 0.000 0.306 87 G HA3 0.696 4.656 3.960 0.000 0.000 0.306 87 G C -1.832 172.879 174.900 -0.315 0.000 1.360 87 G CA -0.670 44.260 45.100 -0.283 0.000 0.983 87 G HN 0.537 nan 8.290 nan 0.000 0.496 88 L N 1.489 122.322 121.223 -0.649 0.000 2.362 88 L HA 0.713 5.053 4.340 0.000 0.000 0.275 88 L C 0.455 176.906 176.870 -0.698 0.000 0.998 88 L CA -1.005 53.530 54.840 -0.508 0.000 0.820 88 L CB 2.543 44.344 42.059 -0.430 0.000 1.270 88 L HN 0.645 nan 8.230 nan 0.000 0.415 89 G N 2.229 110.860 108.800 -0.283 0.000 2.437 89 G HA2 0.638 4.598 3.960 0.000 0.000 0.315 89 G HA3 0.638 4.598 3.960 0.000 0.000 0.315 89 G C -1.077 173.768 174.900 -0.092 0.000 1.210 89 G CA -0.192 44.937 45.100 0.048 0.000 0.943 89 G HN 0.221 nan 8.290 nan 0.000 0.471 90 F N 1.059 121.064 119.950 0.091 0.000 2.440 90 F HA 0.366 4.893 4.527 0.001 0.000 0.328 90 F C 1.717 177.582 175.800 0.109 0.000 1.070 90 F CA -0.664 57.391 58.000 0.092 0.000 1.011 90 F CB 2.208 41.244 39.000 0.059 0.000 1.226 90 F HN 0.478 nan 8.300 nan 0.000 0.491 91 S N -1.177 114.696 115.700 0.288 0.000 2.501 91 S HA 0.108 4.578 4.470 0.000 0.000 0.220 91 S C 0.356 175.056 174.600 0.167 0.000 0.997 91 S CA 0.367 58.682 58.200 0.191 0.000 0.919 91 S CB -0.489 62.801 63.200 0.151 0.000 0.778 91 S HN 0.582 nan 8.310 nan 0.000 0.523 92 S N -0.246 115.573 115.700 0.198 0.000 2.595 92 S HA 0.508 4.979 4.470 0.000 0.000 0.281 92 S C 0.117 174.771 174.600 0.090 0.000 1.117 92 S CA -0.842 57.433 58.200 0.124 0.000 0.873 92 S CB 1.682 64.941 63.200 0.099 0.000 1.108 92 S HN 0.114 nan 8.310 nan 0.000 0.477 93 E N 0.395 120.625 120.200 0.050 0.000 2.152 93 E HA -0.033 4.317 4.350 0.000 0.000 0.192 93 E C 1.608 178.189 176.600 -0.032 0.000 0.983 93 E CA 0.597 57.005 56.400 0.013 0.000 0.818 93 E CB -0.149 29.563 29.700 0.020 0.000 0.758 93 E HN 0.592 nan 8.360 nan 0.000 0.467 94 L N 1.042 122.260 121.223 -0.009 0.000 1.955 94 L HA -0.317 4.024 4.340 0.000 0.000 0.213 94 L C 2.493 179.333 176.870 -0.050 0.000 1.072 94 L CA 1.663 56.493 54.840 -0.016 0.000 0.755 94 L CB -0.247 41.822 42.059 0.017 0.000 0.888 94 L HN 0.180 nan 8.230 nan 0.000 0.432 95 Q N -0.694 119.088 119.800 -0.029 0.000 2.133 95 Q HA -0.312 4.029 4.340 0.000 0.000 0.208 95 Q C 2.078 177.776 176.000 -0.503 0.000 0.991 95 Q CA 2.100 57.870 55.803 -0.055 0.000 0.867 95 Q CB -0.408 28.438 28.738 0.179 0.000 0.911 95 Q HN 0.425 nan 8.270 nan 0.000 0.417 96 L N 0.342 121.098 121.223 -0.777 0.000 2.046 96 L HA -0.169 4.171 4.340 0.000 0.000 0.208 96 L C 2.050 178.702 176.870 -0.363 0.000 1.077 96 L CA 2.041 56.321 54.840 -0.934 0.000 0.747 96 L CB -0.809 40.987 42.059 -0.440 0.000 0.896 96 L HN 0.107 nan 8.230 nan 0.000 0.432 97 T N -0.122 114.311 114.554 -0.202 0.000 2.674 97 T HA -0.190 4.160 4.350 0.000 0.000 0.265 97 T C 1.856 176.467 174.700 -0.148 0.000 1.039 97 T CA 1.826 63.855 62.100 -0.118 0.000 1.150 97 T CB -0.206 68.616 68.868 -0.077 0.000 0.864 97 T HN 0.354 nan 8.240 nan 0.000 0.427 98 K N 0.127 120.446 120.400 -0.135 0.000 2.152 98 K HA -0.061 4.259 4.320 0.000 0.000 0.206 98 K C 2.022 178.377 176.600 -0.408 0.000 1.048 98 K CA 1.047 57.204 56.287 -0.217 0.000 0.933 98 K CB -0.323 32.150 32.500 -0.044 0.000 0.721 98 K HN 0.313 nan 8.250 nan 0.000 0.447 99 F N 1.561 121.311 119.950 -0.333 0.000 2.163 99 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 99 F C 2.228 177.755 175.800 -0.456 0.000 1.094 99 F CA 1.151 58.986 58.000 -0.275 0.000 1.290 99 F CB -0.221 38.733 39.000 -0.076 0.000 1.017 99 F HN -0.061 nan 8.300 nan 0.000 0.483 100 A N 0.053 122.709 122.820 -0.273 0.000 1.972 100 A HA -0.164 4.156 4.320 0.000 0.000 0.219 100 A C 2.090 179.521 177.584 -0.253 0.000 1.169 100 A CA 1.761 53.592 52.037 -0.344 0.000 0.635 100 A CB -0.735 18.218 19.000 -0.079 0.000 0.810 100 A HN 0.565 nan 8.150 nan 0.000 0.446 101 E N -0.272 119.748 120.200 -0.299 0.000 2.047 101 E HA -0.156 4.194 4.350 0.000 0.000 0.191 101 E C 1.888 178.241 176.600 -0.412 0.000 0.987 101 E CA 0.921 57.143 56.400 -0.298 0.000 0.799 101 E CB -0.166 29.353 29.700 -0.301 0.000 0.752 101 E HN 0.282 nan 8.360 nan 0.000 0.449 102 K N 0.731 120.731 120.400 -0.667 0.000 2.063 102 K HA -0.148 4.172 4.320 0.000 0.000 0.208 102 K C 1.955 178.138 176.600 -0.695 0.000 1.048 102 K CA 0.922 56.678 56.287 -0.886 0.000 0.928 102 K CB -0.611 30.986 32.500 -1.503 0.000 0.713 102 K HN 0.100 nan 8.250 nan 0.000 0.442 103 F N 2.271 121.812 119.950 -0.682 0.000 2.126 103 F HA -0.303 4.225 4.527 0.000 0.000 0.299 103 F C 2.740 178.368 175.800 -0.286 0.000 1.096 103 F CA 2.101 59.858 58.000 -0.405 0.000 1.255 103 F CB -0.293 38.456 39.000 -0.419 0.000 0.997 103 F HN 0.123 nan 8.300 nan 0.000 0.479 104 Q N 0.836 120.633 119.800 -0.004 0.000 2.061 104 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 104 Q C 1.952 177.864 176.000 -0.147 0.000 0.984 104 Q CA 2.422 58.212 55.803 -0.022 0.000 0.846 104 Q CB -0.509 28.203 28.738 -0.044 0.000 0.902 104 Q HN 0.605 nan 8.270 nan 0.000 0.421 105 E N -0.581 119.467 120.200 -0.253 0.000 2.017 105 E HA -0.151 4.199 4.350 0.000 0.000 0.193 105 E C 2.130 178.519 176.600 -0.352 0.000 0.997 105 E CA 1.449 57.676 56.400 -0.289 0.000 0.804 105 E CB -0.321 29.167 29.700 -0.353 0.000 0.757 105 E HN 0.190 nan 8.360 nan 0.000 0.448 106 V N 1.486 121.096 119.914 -0.506 0.000 2.370 106 V HA -0.307 3.814 4.120 0.000 0.000 0.252 106 V C 2.488 178.352 176.094 -0.382 0.000 1.068 106 V CA 2.028 63.950 62.300 -0.631 0.000 1.061 106 V CB -0.514 30.894 31.823 -0.691 0.000 0.656 106 V HN 0.231 nan 8.190 nan 0.000 0.455 107 R N -0.524 119.788 120.500 -0.313 0.000 2.092 107 R HA -0.186 4.154 4.340 0.000 0.000 0.231 107 R C 2.372 178.610 176.300 -0.103 0.000 1.119 107 R CA 1.808 57.794 56.100 -0.190 0.000 0.970 107 R CB -0.147 30.076 30.300 -0.128 0.000 0.864 107 R HN 0.674 nan 8.270 nan 0.000 0.440 108 E N 0.015 120.145 120.200 -0.117 0.000 2.051 108 E HA -0.113 4.238 4.350 0.000 0.000 0.192 108 E C 0.236 176.794 176.600 -0.070 0.000 0.991 108 E CA 1.114 57.466 56.400 -0.080 0.000 0.799 108 E CB -0.044 29.599 29.700 -0.094 0.000 0.748 108 E HN 0.368 nan 8.360 nan 0.000 0.449 109 A N -0.341 122.415 122.820 -0.107 0.000 3.074 109 A HA 0.449 4.769 4.320 0.000 0.000 0.251 109 A C 0.580 178.184 177.584 0.034 0.000 1.695 109 A CA 0.680 52.685 52.037 -0.053 0.000 1.343 109 A CB -0.333 18.607 19.000 -0.101 0.000 1.078 109 A HN 0.326 nan 8.150 nan 0.000 0.644 110 A N 0.399 123.236 122.820 0.028 0.000 2.680 110 A HA 0.311 4.631 4.320 0.000 0.000 0.183 110 A C 0.795 178.408 177.584 0.048 0.000 1.506 110 A CA 0.213 52.292 52.037 0.070 0.000 1.119 110 A CB 0.285 19.323 19.000 0.063 0.000 1.424 110 A HN 0.683 nan 8.150 nan 0.000 0.540 111 R N 0.000 120.516 120.500 0.027 0.000 2.786 111 R HA 0.000 4.340 4.340 0.000 0.000 0.208 111 R CA 0.000 56.115 56.100 0.026 0.000 0.921 111 R CB 0.000 30.313 30.300 0.022 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535