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 3l72_1_G DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYENDQ 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.010 0.000 1.063 2 I CA 0.000 61.315 61.300 0.025 0.000 1.566 2 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 3 H N 0.918 120.012 119.070 0.040 0.000 2.547 3 H HA 0.229 4.785 4.556 0.000 0.000 0.272 3 H C -0.024 175.233 175.328 -0.118 0.000 0.989 3 H CA 1.093 57.114 56.048 -0.044 0.000 1.214 3 H CB 0.264 29.978 29.762 -0.081 0.000 1.389 3 H HN 0.256 nan 8.280 nan 0.000 0.577 4 F N -0.115 119.901 119.950 0.109 0.000 2.361 4 F HA 0.382 4.909 4.527 0.000 0.000 0.364 4 F C 1.154 176.973 175.800 0.033 0.000 1.120 4 F CA 0.545 58.581 58.000 0.061 0.000 1.102 4 F CB 1.747 40.770 39.000 0.039 0.000 1.183 4 F HN 0.173 nan 8.300 nan 0.000 0.476 5 G N 2.633 111.530 108.800 0.161 0.000 2.551 5 G HA2 -0.243 3.717 3.960 0.000 0.000 0.186 5 G HA3 -0.243 3.717 3.960 0.000 0.000 0.186 5 G C 0.611 175.535 174.900 0.041 0.000 1.002 5 G CA -0.430 44.731 45.100 0.101 0.000 0.723 5 G HN 0.500 nan 8.290 nan 0.000 0.481 6 N N 0.459 119.169 118.700 0.018 0.000 2.187 6 N HA 0.292 5.032 4.740 0.000 0.000 0.212 6 N C 1.997 177.500 175.510 -0.011 0.000 1.152 6 N CA 0.019 53.066 53.050 -0.005 0.000 0.872 6 N CB 0.589 39.060 38.487 -0.027 0.000 1.025 6 N HN 0.392 nan 8.380 nan 0.000 0.514 7 L N 0.578 121.789 121.223 -0.021 0.000 1.937 7 L HA 0.047 4.387 4.340 0.000 0.000 0.213 7 L C 0.980 177.831 176.870 -0.031 0.000 1.077 7 L CA 1.116 55.931 54.840 -0.042 0.000 0.758 7 L CB -0.189 41.809 42.059 -0.102 0.000 0.888 7 L HN 0.072 nan 8.230 nan 0.000 0.433 8 A N -1.137 121.668 122.820 -0.025 0.000 2.609 8 A HA 0.602 4.922 4.320 0.000 0.000 0.291 8 A C -1.052 176.520 177.584 -0.021 0.000 1.096 8 A CA -0.632 51.392 52.037 -0.023 0.000 0.684 8 A CB 1.165 20.149 19.000 -0.026 0.000 1.282 8 A HN 0.145 nan 8.150 nan 0.000 0.412 9 R N 0.820 121.305 120.500 -0.025 0.000 2.272 9 R HA 0.507 4.847 4.340 0.000 0.000 0.334 9 R C -1.445 174.829 176.300 -0.044 0.000 1.117 9 R CA 0.295 56.375 56.100 -0.033 0.000 0.966 9 R CB -0.136 30.144 30.300 -0.032 0.000 1.049 9 R HN 0.452 nan 8.270 nan 0.000 0.477 10 V N 6.090 125.973 119.914 -0.052 0.000 2.448 10 V HA 0.559 4.679 4.120 0.000 0.000 0.295 10 V C -0.045 175.978 176.094 -0.118 0.000 1.025 10 V CA -0.722 61.539 62.300 -0.065 0.000 0.859 10 V CB 1.763 33.562 31.823 -0.040 0.000 0.988 10 V HN 0.746 nan 8.190 nan 0.000 0.431 11 R N 2.493 122.885 120.500 -0.179 0.000 2.628 11 R HA 0.581 4.921 4.340 0.000 0.000 0.288 11 R C -0.820 175.260 176.300 -0.367 0.000 0.980 11 R CA -1.082 54.782 56.100 -0.394 0.000 0.891 11 R CB 1.559 31.475 30.300 -0.639 0.000 1.188 11 R HN 1.006 nan 8.270 nan 0.000 0.450 12 H N 1.543 120.609 119.070 -0.007 0.000 2.794 12 H HA -0.143 4.413 4.556 0.000 0.000 0.334 12 H C -0.886 174.434 175.328 -0.013 0.000 1.154 12 H CA 0.256 56.299 56.048 -0.009 0.000 1.129 12 H CB -1.237 28.524 29.762 -0.002 0.000 1.600 12 H HN 0.432 nan 8.280 nan 0.000 0.410 13 I N 2.472 123.075 120.570 0.055 0.000 2.571 13 I HA 0.320 4.490 4.170 0.000 0.000 0.286 13 I C -0.009 176.082 176.117 -0.044 0.000 1.134 13 I CA -0.635 60.672 61.300 0.011 0.000 1.052 13 I CB 1.629 39.627 38.000 -0.004 0.000 1.237 13 I HN 0.185 nan 8.210 nan 0.000 0.435 14 I N 4.926 125.444 120.570 -0.088 0.000 2.460 14 I HA 0.527 4.697 4.170 0.000 0.000 0.298 14 I C 0.133 176.036 176.117 -0.358 0.000 0.989 14 I CA -0.495 60.657 61.300 -0.247 0.000 1.173 14 I CB 2.236 40.051 38.000 -0.308 0.000 1.338 14 I HN 0.540 nan 8.210 nan 0.000 0.456 15 T N 1.519 115.798 114.554 -0.459 0.000 2.893 15 T HA 0.657 5.007 4.350 0.000 0.000 0.293 15 T C -1.188 173.229 174.700 -0.471 0.000 1.027 15 T CA -0.735 61.159 62.100 -0.344 0.000 0.988 15 T CB 1.403 70.195 68.868 -0.126 0.000 1.043 15 T HN 0.335 nan 8.240 nan 0.000 0.461 16 Y N 0.343 120.651 120.300 0.013 0.000 2.425 16 Y HA 0.745 5.295 4.550 0.000 0.000 0.344 16 Y C 0.241 176.147 175.900 0.009 0.000 0.969 16 Y CA -0.907 57.200 58.100 0.012 0.000 1.052 16 Y CB 2.617 41.084 38.460 0.012 0.000 1.215 16 Y HN 0.861 nan 8.280 nan 0.000 0.451 17 S N 2.907 118.696 115.700 0.147 0.000 2.556 17 S HA 0.723 5.193 4.470 0.000 0.000 0.271 17 S C -1.331 173.312 174.600 0.071 0.000 1.135 17 S CA -0.939 57.312 58.200 0.086 0.000 0.858 17 S CB 1.567 64.795 63.200 0.047 0.000 1.114 17 S HN 0.490 nan 8.310 nan 0.000 0.468 18 L N 1.563 122.816 121.223 0.049 0.000 2.346 18 L HA 0.594 4.934 4.340 0.000 0.000 0.274 18 L C 0.620 177.510 176.870 0.034 0.000 1.007 18 L CA -0.869 53.998 54.840 0.045 0.000 0.818 18 L CB 1.805 43.887 42.059 0.039 0.000 1.284 18 L HN 0.738 nan 8.230 nan 0.000 0.424 19 S N 2.349 118.081 115.700 0.054 0.000 2.561 19 S HA 0.038 4.508 4.470 0.000 0.000 0.294 19 S C -1.571 173.039 174.600 0.016 0.000 1.294 19 S CA -0.582 57.659 58.200 0.068 0.000 1.055 19 S CB 0.674 63.964 63.200 0.151 0.000 0.819 19 S HN 0.452 nan 8.310 nan 0.000 0.503 20 P HA -0.045 nan 4.420 nan 0.000 0.221 20 P C 0.449 177.574 177.300 -0.291 0.000 1.145 20 P CA 1.208 64.152 63.100 -0.260 0.000 0.795 20 P CB -0.024 31.407 31.700 -0.448 0.000 0.775 21 F N -0.642 119.311 119.950 0.004 0.000 2.811 21 F HA 0.042 4.569 4.527 0.000 0.000 0.301 21 F C 1.811 177.614 175.800 0.005 0.000 1.151 21 F CA 0.691 58.693 58.000 0.004 0.000 1.412 21 F CB -0.360 38.642 39.000 0.003 0.000 1.113 21 F HN -0.077 nan 8.300 nan 0.000 0.579 22 E N 0.401 120.686 120.200 0.142 0.000 2.498 22 E HA 0.086 4.436 4.350 0.000 0.000 0.203 22 E C 0.296 176.926 176.600 0.050 0.000 1.013 22 E CA 0.172 56.627 56.400 0.092 0.000 0.927 22 E CB 0.169 29.914 29.700 0.076 0.000 1.012 22 E HN 0.539 nan 8.360 nan 0.000 0.482 23 Q N -0.362 119.454 119.800 0.027 0.000 2.544 23 Q HA 0.549 4.889 4.340 0.000 0.000 0.291 23 Q C -0.433 175.563 176.000 -0.007 0.000 1.068 23 Q CA -0.989 54.818 55.803 0.007 0.000 0.785 23 Q CB 1.571 30.308 28.738 -0.003 0.000 1.481 23 Q HN -0.197 nan 8.270 nan 0.000 0.430 24 R N -0.084 120.413 120.500 -0.006 0.000 2.441 24 R HA 0.382 4.722 4.340 0.000 0.000 0.284 24 R C 0.619 176.902 176.300 -0.028 0.000 1.070 24 R CA 0.471 56.564 56.100 -0.011 0.000 1.047 24 R CB 0.954 31.252 30.300 -0.003 0.000 1.016 24 R HN 0.865 nan 8.270 nan 0.000 0.477 25 A N 3.720 126.520 122.820 -0.034 0.000 1.898 25 A HA -0.021 4.299 4.320 0.000 0.000 0.216 25 A C 1.141 178.701 177.584 -0.039 0.000 1.181 25 A CA 1.046 53.055 52.037 -0.046 0.000 0.620 25 A CB -0.003 18.970 19.000 -0.045 0.000 0.819 25 A HN 0.653 nan 8.150 nan 0.000 0.442 26 I N 1.312 121.861 120.570 -0.035 0.000 2.862 26 I HA 0.213 4.383 4.170 0.000 0.000 0.285 26 I C -2.584 173.509 176.117 -0.040 0.000 1.339 26 I CA -1.618 59.657 61.300 -0.042 0.000 1.002 26 I CB 1.378 39.348 38.000 -0.050 0.000 1.618 26 I HN 0.145 nan 8.210 nan 0.000 0.593 27 P HA 0.200 nan 4.420 nan 0.000 0.278 27 P C -0.397 176.890 177.300 -0.022 0.000 1.238 27 P CA -0.035 63.055 63.100 -0.018 0.000 0.794 27 P CB 0.615 32.310 31.700 -0.008 0.000 0.955 28 N N 1.228 119.924 118.700 -0.006 0.000 2.714 28 N HA -0.173 4.567 4.740 0.000 0.000 0.253 28 N C 1.150 176.635 175.510 -0.042 0.000 1.024 28 N CA 0.461 53.515 53.050 0.007 0.000 0.726 28 N CB -1.897 36.600 38.487 0.017 0.000 0.908 28 N HN 0.520 nan 8.380 nan 0.000 0.542 29 I N -1.186 119.308 120.570 -0.126 0.000 2.264 29 I HA -0.286 3.884 4.170 0.000 0.000 0.248 29 I C 1.784 177.640 176.117 -0.435 0.000 1.111 29 I CA 1.721 62.826 61.300 -0.325 0.000 1.382 29 I CB -0.216 37.469 38.000 -0.525 0.000 1.060 29 I HN 0.155 nan 8.210 nan 0.000 0.418 30 F N 0.421 120.376 119.950 0.008 0.000 2.208 30 F HA -0.106 4.421 4.527 0.000 0.000 0.282 30 F C 2.912 178.720 175.800 0.013 0.000 1.071 30 F CA 0.989 58.993 58.000 0.008 0.000 1.228 30 F CB -0.834 38.166 39.000 0.000 0.000 1.088 30 F HN -0.046 nan 8.300 nan 0.000 0.512 31 S N -0.413 115.413 115.700 0.211 0.000 2.380 31 S HA -0.298 4.172 4.470 0.000 0.000 0.229 31 S C 1.413 176.063 174.600 0.083 0.000 1.043 31 S CA 2.170 60.443 58.200 0.121 0.000 1.038 31 S CB -0.573 62.682 63.200 0.091 0.000 0.872 31 S HN 0.521 nan 8.310 nan 0.000 0.456 32 D N 0.701 121.136 120.400 0.059 0.000 2.929 32 D HA 0.425 5.065 4.640 0.000 0.000 0.291 32 D C 2.008 178.326 176.300 0.030 0.000 1.086 32 D CA 0.783 54.807 54.000 0.041 0.000 0.971 32 D CB -0.523 40.294 40.800 0.027 0.000 1.275 32 D HN 0.300 nan 8.370 nan 0.000 0.469 33 A N 1.473 124.290 122.820 -0.005 0.000 1.849 33 A HA -0.159 4.161 4.320 0.000 0.000 0.216 33 A C 2.370 179.955 177.584 0.001 0.000 1.225 33 A CA 1.921 53.942 52.037 -0.025 0.000 0.653 33 A CB -1.393 17.553 19.000 -0.090 0.000 0.844 33 A HN 0.357 nan 8.150 nan 0.000 0.453 34 L N -0.313 120.897 121.223 -0.022 0.000 2.089 34 L HA -0.189 4.151 4.340 0.000 0.000 0.213 34 L C -0.375 176.569 176.870 0.122 0.000 1.079 34 L CA 1.854 56.714 54.840 0.035 0.000 0.758 34 L CB -1.657 40.417 42.059 0.027 0.000 0.891 34 L HN 0.298 nan 8.230 nan 0.000 0.433 35 P HA -0.132 nan 4.420 nan 0.000 0.215 35 P C 1.179 178.598 177.300 0.199 0.000 1.153 35 P CA 1.279 64.484 63.100 0.173 0.000 0.853 35 P CB -0.053 31.724 31.700 0.127 0.000 0.788 36 N N -0.794 117.981 118.700 0.125 0.000 2.188 36 N HA -0.080 4.660 4.740 0.000 0.000 0.184 36 N C 1.698 177.269 175.510 0.102 0.000 1.018 36 N CA 1.008 54.115 53.050 0.096 0.000 0.858 36 N CB -0.671 37.850 38.487 0.056 0.000 0.989 36 N HN -0.001 nan 8.380 nan 0.000 0.426 37 V N 0.986 120.969 119.914 0.116 0.000 2.332 37 V HA -0.215 3.905 4.120 0.000 0.000 0.248 37 V C 2.117 178.329 176.094 0.196 0.000 1.055 37 V CA 1.412 63.784 62.300 0.120 0.000 1.038 37 V CB -0.576 31.306 31.823 0.099 0.000 0.651 37 V HN 0.520 nan 8.190 nan 0.000 0.450 38 W N 1.354 122.699 121.300 0.076 0.000 2.378 38 W HA -0.174 4.486 4.660 0.000 0.000 0.313 38 W C 2.715 179.324 176.519 0.150 0.000 1.197 38 W CA 1.820 59.241 57.345 0.126 0.000 1.304 38 W CB -0.284 29.232 29.460 0.093 0.000 1.148 38 W HN 0.150 nan 8.180 nan 0.000 0.494 39 R N 0.725 121.264 120.500 0.064 0.000 2.133 39 R HA -0.251 4.089 4.340 0.000 0.000 0.245 39 R C 2.438 178.652 176.300 -0.142 0.000 1.137 39 R CA 2.481 58.547 56.100 -0.057 0.000 0.947 39 R CB -0.526 29.799 30.300 0.043 0.000 0.865 39 R HN 0.196 nan 8.270 nan 0.000 0.437 40 R N -0.665 119.796 120.500 -0.065 0.000 2.073 40 R HA -0.159 4.181 4.340 0.000 0.000 0.234 40 R C 2.329 178.551 176.300 -0.131 0.000 1.134 40 R CA 1.594 57.651 56.100 -0.071 0.000 0.952 40 R CB -0.699 29.594 30.300 -0.011 0.000 0.850 40 R HN 0.262 nan 8.270 nan 0.000 0.433 41 F N 2.236 122.033 119.950 -0.255 0.000 2.065 41 F HA -0.270 4.257 4.527 0.000 0.000 0.298 41 F C 2.258 177.785 175.800 -0.454 0.000 1.112 41 F CA 1.775 59.584 58.000 -0.319 0.000 1.212 41 F CB -0.507 38.298 39.000 -0.324 0.000 0.975 41 F HN -0.118 nan 8.300 nan 0.000 0.476 42 S N 0.416 115.663 115.700 -0.755 0.000 2.369 42 S HA -0.313 4.157 4.470 0.000 0.000 0.225 42 S C 2.294 176.627 174.600 -0.445 0.000 1.043 42 S CA 2.134 59.891 58.200 -0.738 0.000 1.074 42 S CB -1.164 61.643 63.200 -0.655 0.000 0.962 42 S HN 0.693 nan 8.310 nan 0.000 0.433 43 S N 1.789 117.310 115.700 -0.299 0.000 2.368 43 S HA -0.250 4.220 4.470 0.000 0.000 0.226 43 S C 1.864 176.350 174.600 -0.190 0.000 1.044 43 S CA 1.324 59.420 58.200 -0.173 0.000 1.062 43 S CB -0.608 62.515 63.200 -0.128 0.000 0.931 43 S HN 0.397 nan 8.310 nan 0.000 0.440 44 Q N 0.784 120.413 119.800 -0.285 0.000 2.123 44 Q HA 0.151 4.491 4.340 0.000 0.000 0.196 44 Q C 2.636 178.384 176.000 -0.420 0.000 0.958 44 Q CA 1.023 56.654 55.803 -0.286 0.000 0.841 44 Q CB -1.094 27.499 28.738 -0.243 0.000 0.915 44 Q HN 0.522 nan 8.270 nan 0.000 0.455 45 V N 1.148 120.621 119.914 -0.735 0.000 2.313 45 V HA -0.301 3.819 4.120 0.000 0.000 0.261 45 V C 1.867 177.446 176.094 -0.859 0.000 1.096 45 V CA 2.146 63.856 62.300 -0.984 0.000 1.090 45 V CB -0.770 30.142 31.823 -1.518 0.000 0.683 45 V HN 0.215 nan 8.190 nan 0.000 0.452 46 F N -0.417 119.382 119.950 -0.251 0.000 2.789 46 F HA 0.112 4.639 4.527 0.000 0.000 0.300 46 F C 2.023 177.735 175.800 -0.147 0.000 1.132 46 F CA 0.616 58.516 58.000 -0.166 0.000 1.404 46 F CB -0.314 38.605 39.000 -0.136 0.000 1.114 46 F HN 0.117 nan 8.300 nan 0.000 0.584 47 K N -0.663 119.685 120.400 -0.086 0.000 2.214 47 K HA 0.082 4.402 4.320 0.000 0.000 0.201 47 K C 1.906 178.399 176.600 -0.177 0.000 1.049 47 K CA 0.556 56.785 56.287 -0.096 0.000 0.978 47 K CB -0.048 32.391 32.500 -0.100 0.000 0.842 47 K HN 0.011 nan 8.250 nan 0.000 0.474 48 V N 1.414 121.173 119.914 -0.258 0.000 2.284 48 V HA -0.133 3.987 4.120 0.000 0.000 0.236 48 V C 2.222 178.062 176.094 -0.423 0.000 1.044 48 V CA 1.909 63.977 62.300 -0.387 0.000 1.019 48 V CB -0.647 30.959 31.823 -0.363 0.000 0.657 48 V HN 0.319 nan 8.190 nan 0.000 0.465 49 A N 0.733 123.379 122.820 -0.291 0.000 1.909 49 A HA -0.268 4.052 4.320 0.000 0.000 0.221 49 A C 0.439 178.000 177.584 -0.038 0.000 1.223 49 A CA 2.879 54.839 52.037 -0.129 0.000 0.658 49 A CB -2.298 16.610 19.000 -0.154 0.000 0.831 49 A HN 0.533 nan 8.150 nan 0.000 0.462 50 P HA -0.206 nan 4.420 nan 0.000 0.209 50 P C -1.235 176.097 177.300 0.053 0.000 1.167 50 P CA 2.794 65.909 63.100 0.026 0.000 0.941 50 P CB -1.007 30.705 31.700 0.021 0.000 0.787 51 P HA -0.192 nan 4.420 nan 0.000 0.220 51 P C 1.530 178.974 177.300 0.241 0.000 1.144 51 P CA 1.662 64.802 63.100 0.068 0.000 0.800 51 P CB -0.581 31.113 31.700 -0.011 0.000 0.772 52 F N -0.676 119.296 119.950 0.035 0.000 2.163 52 F HA -0.123 4.404 4.527 0.000 0.000 0.297 52 F C 2.438 178.292 175.800 0.090 0.000 1.094 52 F CA 0.015 58.042 58.000 0.045 0.000 1.290 52 F CB -0.449 38.560 39.000 0.015 0.000 1.017 52 F HN -0.123 nan 8.300 nan 0.000 0.483 53 L N 0.887 122.287 121.223 0.295 0.000 2.046 53 L HA -0.039 4.301 4.340 0.000 0.000 0.208 53 L C 2.335 179.363 176.870 0.262 0.000 1.077 53 L CA 2.137 57.125 54.840 0.247 0.000 0.747 53 L CB -1.543 40.621 42.059 0.176 0.000 0.896 53 L HN 0.028 nan 8.230 nan 0.000 0.432 54 G N -1.165 107.755 108.800 0.199 0.000 2.448 54 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 54 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 54 G C 1.514 176.518 174.900 0.173 0.000 1.127 54 G CA 0.811 46.007 45.100 0.160 0.000 0.766 54 G HN 0.671 nan 8.290 nan 0.000 0.552 55 A N -0.028 122.919 122.820 0.211 0.000 1.898 55 A HA 0.109 4.429 4.320 0.000 0.000 0.214 55 A C 2.116 179.839 177.584 0.232 0.000 1.183 55 A CA 1.392 53.545 52.037 0.193 0.000 0.622 55 A CB -0.632 18.474 19.000 0.177 0.000 0.824 55 A HN 0.392 nan 8.150 nan 0.000 0.444 56 Y N 1.273 121.655 120.300 0.137 0.000 2.114 56 Y HA -0.274 4.277 4.550 0.000 0.000 0.282 56 Y C 1.870 177.905 175.900 0.226 0.000 1.165 56 Y CA 1.926 60.127 58.100 0.169 0.000 1.148 56 Y CB -0.493 38.043 38.460 0.127 0.000 0.972 56 Y HN 0.249 nan 8.280 nan 0.000 0.504 57 L N -0.795 120.470 121.223 0.069 0.000 1.943 57 L HA -0.260 4.080 4.340 0.000 0.000 0.215 57 L C 2.482 179.372 176.870 0.033 0.000 1.074 57 L CA 1.497 56.323 54.840 -0.024 0.000 0.759 57 L CB -1.346 40.766 42.059 0.087 0.000 0.888 57 L HN 0.327 nan 8.230 nan 0.000 0.433 58 L N -0.626 120.672 121.223 0.126 0.000 2.085 58 L HA -0.318 4.022 4.340 0.000 0.000 0.218 58 L C 2.501 179.492 176.870 0.202 0.000 1.080 58 L CA 1.991 56.955 54.840 0.207 0.000 0.776 58 L CB -0.894 41.267 42.059 0.171 0.000 0.891 58 L HN 0.284 nan 8.230 nan 0.000 0.437 59 Y N -0.297 120.007 120.300 0.007 0.000 2.070 59 Y HA -0.229 4.321 4.550 0.000 0.000 0.279 59 Y C 2.762 178.597 175.900 -0.108 0.000 1.134 59 Y CA 2.010 60.081 58.100 -0.048 0.000 1.113 59 Y CB -0.939 37.486 38.460 -0.059 0.000 0.981 59 Y HN 0.225 nan 8.280 nan 0.000 0.487 60 S N 0.117 115.560 115.700 -0.428 0.000 2.365 60 S HA -0.265 4.205 4.470 0.000 0.000 0.225 60 S C 1.593 176.017 174.600 -0.294 0.000 1.039 60 S CA 1.588 59.499 58.200 -0.482 0.000 1.033 60 S CB -0.936 61.988 63.200 -0.461 0.000 0.887 60 S HN 0.748 nan 8.310 nan 0.000 0.447 61 W N 2.025 123.187 121.300 -0.231 0.000 2.309 61 W HA -0.081 4.579 4.660 0.000 0.000 0.326 61 W C 2.390 178.833 176.519 -0.126 0.000 1.222 61 W CA 1.641 58.904 57.345 -0.138 0.000 1.237 61 W CB -1.316 28.093 29.460 -0.085 0.000 1.180 61 W HN 0.233 nan 8.180 nan 0.000 0.456 62 G N -0.537 107.896 108.800 -0.613 0.000 2.469 62 G HA2 -0.342 3.619 3.960 0.000 0.000 0.220 62 G HA3 -0.342 3.619 3.960 0.000 0.000 0.220 62 G C 1.482 176.020 174.900 -0.603 0.000 1.136 62 G CA 1.762 46.309 45.100 -0.921 0.000 0.759 62 G HN 0.381 nan 8.290 nan 0.000 0.562 63 T N 0.344 114.596 114.554 -0.504 0.000 2.708 63 T HA -0.119 4.231 4.350 0.000 0.000 0.266 63 T C 2.563 177.097 174.700 -0.277 0.000 1.037 63 T CA 1.844 63.693 62.100 -0.418 0.000 1.146 63 T CB -0.139 68.291 68.868 -0.729 0.000 0.865 63 T HN 0.457 nan 8.240 nan 0.000 0.435 64 Q N 0.092 119.689 119.800 -0.338 0.000 2.062 64 Q HA -0.078 4.262 4.340 0.000 0.000 0.196 64 Q C 2.326 178.173 176.000 -0.255 0.000 0.967 64 Q CA 1.370 57.029 55.803 -0.241 0.000 0.832 64 Q CB -0.172 28.447 28.738 -0.199 0.000 0.899 64 Q HN 0.484 nan 8.270 nan 0.000 0.442 65 E N 0.808 120.742 120.200 -0.444 0.000 2.187 65 E HA -0.240 4.110 4.350 0.000 0.000 0.199 65 E C 1.461 177.939 176.600 -0.204 0.000 1.004 65 E CA 1.153 57.312 56.400 -0.402 0.000 0.813 65 E CB -0.306 28.893 29.700 -0.836 0.000 0.736 65 E HN 0.336 nan 8.360 nan 0.000 0.468 66 F N 1.211 120.946 119.950 -0.359 0.000 2.186 66 F HA -0.032 4.495 4.527 0.000 0.000 0.299 66 F C 1.936 177.639 175.800 -0.161 0.000 1.090 66 F CA 1.458 59.317 58.000 -0.235 0.000 1.307 66 F CB -0.147 38.717 39.000 -0.226 0.000 1.019 66 F HN 0.007 nan 8.300 nan 0.000 0.489 67 E N 0.304 120.366 120.200 -0.230 0.000 2.072 67 E HA -0.212 4.138 4.350 0.000 0.000 0.191 67 E C 2.412 178.877 176.600 -0.225 0.000 0.985 67 E CA 0.850 57.083 56.400 -0.278 0.000 0.801 67 E CB -0.577 29.028 29.700 -0.159 0.000 0.750 67 E HN 0.404 nan 8.360 nan 0.000 0.452 68 R N 0.762 121.165 120.500 -0.163 0.000 2.127 68 R HA -0.086 4.254 4.340 0.000 0.000 0.238 68 R C 2.202 178.432 176.300 -0.117 0.000 1.134 68 R CA 0.816 56.847 56.100 -0.114 0.000 0.975 68 R CB -0.193 30.056 30.300 -0.084 0.000 0.865 68 R HN 0.148 nan 8.270 nan 0.000 0.447 69 L N 0.122 121.256 121.223 -0.149 0.000 2.610 69 L HA -0.038 4.302 4.340 0.000 0.000 0.232 69 L C 1.844 178.616 176.870 -0.165 0.000 1.149 69 L CA 0.780 55.544 54.840 -0.127 0.000 0.872 69 L CB -0.048 41.957 42.059 -0.089 0.000 0.992 69 L HN 0.114 nan 8.230 nan 0.000 0.447 70 K N -0.648 119.623 120.400 -0.214 0.000 2.244 70 K HA 0.122 4.442 4.320 0.000 0.000 0.200 70 K C 0.645 177.178 176.600 -0.111 0.000 1.052 70 K CA -0.254 55.917 56.287 -0.194 0.000 0.980 70 K CB 0.371 32.710 32.500 -0.267 0.000 0.838 70 K HN 0.089 nan 8.250 nan 0.000 0.481 71 R N 2.907 123.349 120.500 -0.098 0.000 2.811 71 R HA -0.001 4.339 4.340 0.000 0.000 0.265 71 R C 0.261 176.542 176.300 -0.031 0.000 1.026 71 R CA 0.391 56.458 56.100 -0.055 0.000 1.142 71 R CB 0.045 30.314 30.300 -0.052 0.000 1.027 71 R HN 0.269 nan 8.270 nan 0.000 0.465 72 K N 0.346 120.748 120.400 0.003 0.000 2.087 72 K HA 0.264 4.584 4.320 0.000 0.000 0.255 72 K C -0.283 176.319 176.600 0.004 0.000 0.988 72 K CA -0.703 55.602 56.287 0.030 0.000 0.915 72 K CB 0.839 33.419 32.500 0.135 0.000 1.043 72 K HN 0.316 nan 8.250 nan 0.000 0.457 73 N N 2.119 120.793 118.700 -0.045 0.000 2.511 73 N HA 0.191 4.931 4.740 0.000 0.000 0.249 73 N C -1.839 173.601 175.510 -0.116 0.000 0.971 73 N CA -2.402 50.605 53.050 -0.072 0.000 0.938 73 N CB 1.279 39.712 38.487 -0.091 0.000 1.131 73 N HN 0.390 nan 8.380 nan 0.000 0.505 74 P HA -0.257 nan 4.420 nan 0.000 0.218 74 P C 0.678 177.929 177.300 -0.083 0.000 1.150 74 P CA 1.101 64.200 63.100 -0.002 0.000 0.841 74 P CB 0.097 31.816 31.700 0.031 0.000 0.784 75 A N -0.285 122.474 122.820 -0.102 0.000 2.259 75 A HA -0.142 4.178 4.320 0.000 0.000 0.212 75 A C 1.771 179.249 177.584 -0.177 0.000 1.178 75 A CA 1.312 53.287 52.037 -0.103 0.000 0.734 75 A CB -0.885 18.070 19.000 -0.075 0.000 0.774 75 A HN 0.177 nan 8.150 nan 0.000 0.481 76 D N -2.032 118.151 120.400 -0.361 0.000 2.355 76 D HA 0.050 4.690 4.640 0.000 0.000 0.206 76 D C 0.373 176.377 176.300 -0.494 0.000 1.010 76 D CA 0.760 54.454 54.000 -0.510 0.000 0.875 76 D CB 0.075 40.395 40.800 -0.800 0.000 0.966 76 D HN 0.745 nan 8.370 nan 0.000 0.512 77 Y N 0.771 121.067 120.300 -0.006 0.000 2.557 77 Y HA 0.244 4.794 4.550 0.000 0.000 0.247 77 Y C 0.769 176.666 175.900 -0.005 0.000 1.164 77 Y CA -0.298 57.799 58.100 -0.006 0.000 1.218 77 Y CB 0.536 38.992 38.460 -0.007 0.000 1.210 77 Y HN -0.236 nan 8.280 nan 0.000 0.529 78 E N 1.863 122.106 120.200 0.072 0.000 2.651 78 E HA -0.025 4.325 4.350 0.000 0.000 0.236 78 E C -0.214 176.410 176.600 0.041 0.000 1.422 78 E CA 0.239 56.669 56.400 0.051 0.000 1.534 78 E CB -0.580 29.131 29.700 0.019 0.000 1.381 78 E HN 0.725 nan 8.360 nan 0.000 0.435 79 N N -2.654 116.082 118.700 0.059 0.000 2.032 79 N HA -0.085 4.655 4.740 0.000 0.000 0.240 79 N C -0.018 175.522 175.510 0.052 0.000 1.470 79 N CA -0.164 52.911 53.050 0.042 0.000 1.093 79 N CB -0.406 38.097 38.487 0.027 0.000 1.157 79 N HN -0.098 nan 8.380 nan 0.000 0.691 80 D N 1.744 122.194 120.400 0.083 0.000 2.392 80 D HA -0.077 4.563 4.640 0.000 0.000 0.228 80 D C 0.758 177.082 176.300 0.040 0.000 1.003 80 D CA 0.489 54.538 54.000 0.081 0.000 0.917 80 D CB -0.038 40.847 40.800 0.143 0.000 0.890 80 D HN 0.621 nan 8.370 nan 0.000 0.532 81 Q N 0.000 119.819 119.800 0.031 0.000 2.315 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 81 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 81 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481