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 3h1h_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 0.000 175.975 176.117 -0.237 0.000 1.063 2 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 2 I CB 0.000 37.955 38.000 -0.074 0.000 1.214 3 H N 3.857 122.910 119.070 -0.029 0.000 2.885 3 H HA 0.345 4.901 4.556 0.000 0.000 0.260 3 H C -0.107 175.183 175.328 -0.063 0.000 0.985 3 H CA 0.401 56.396 56.048 -0.088 0.000 1.210 3 H CB 0.792 30.441 29.762 -0.189 0.000 1.466 3 H HN 0.336 nan 8.280 nan 0.000 0.493 4 F N 1.000 121.005 119.950 0.093 0.000 2.335 4 F HA 0.370 4.897 4.527 0.000 0.000 0.365 4 F C 1.059 176.874 175.800 0.024 0.000 1.122 4 F CA 0.144 58.175 58.000 0.052 0.000 1.151 4 F CB 1.107 40.130 39.000 0.038 0.000 1.282 4 F HN 0.265 nan 8.300 nan 0.000 0.513 5 G N 2.444 111.400 108.800 0.259 0.000 2.813 5 G HA2 -0.235 3.725 3.960 0.000 0.000 0.194 5 G HA3 -0.235 3.725 3.960 0.000 0.000 0.194 5 G C 0.373 175.325 174.900 0.086 0.000 1.010 5 G CA -0.514 44.661 45.100 0.126 0.000 0.771 5 G HN 0.497 nan 8.290 nan 0.000 0.485 6 N N 0.687 119.440 118.700 0.088 0.000 2.234 6 N HA 0.310 5.050 4.740 0.000 0.000 0.227 6 N C 1.773 177.323 175.510 0.066 0.000 1.151 6 N CA -0.081 53.002 53.050 0.055 0.000 0.865 6 N CB 0.826 39.328 38.487 0.025 0.000 1.066 6 N HN 0.357 nan 8.380 nan 0.000 0.515 7 L N 0.351 121.628 121.223 0.091 0.000 1.993 7 L HA 0.159 4.499 4.340 0.000 0.000 0.206 7 L C 0.933 177.833 176.870 0.050 0.000 1.074 7 L CA 0.914 55.800 54.840 0.078 0.000 0.746 7 L CB -0.069 42.051 42.059 0.103 0.000 0.896 7 L HN 0.088 nan 8.230 nan 0.000 0.435 8 A N -0.839 122.009 122.820 0.047 0.000 2.606 8 A HA 0.613 4.933 4.320 0.000 0.000 0.293 8 A C -1.079 176.513 177.584 0.012 0.000 1.082 8 A CA -0.601 51.451 52.037 0.025 0.000 0.685 8 A CB 1.236 20.249 19.000 0.022 0.000 1.284 8 A HN 0.110 nan 8.150 nan 0.000 0.408 9 R N 1.072 121.571 120.500 -0.001 0.000 2.235 9 R HA 0.543 4.883 4.340 0.000 0.000 0.338 9 R C -1.528 174.754 176.300 -0.031 0.000 1.087 9 R CA 0.166 56.256 56.100 -0.017 0.000 0.948 9 R CB 0.080 30.369 30.300 -0.018 0.000 1.099 9 R HN 0.459 nan 8.270 nan 0.000 0.483 10 V N 5.809 125.699 119.914 -0.041 0.000 2.459 10 V HA 0.576 4.696 4.120 0.000 0.000 0.295 10 V C -0.035 175.992 176.094 -0.112 0.000 1.029 10 V CA -0.724 61.541 62.300 -0.057 0.000 0.874 10 V CB 1.802 33.605 31.823 -0.033 0.000 0.985 10 V HN 0.731 nan 8.190 nan 0.000 0.438 11 R N 2.602 123.001 120.500 -0.167 0.000 2.574 11 R HA 0.563 4.903 4.340 0.000 0.000 0.288 11 R C -0.525 175.574 176.300 -0.335 0.000 1.004 11 R CA -0.916 54.961 56.100 -0.372 0.000 0.895 11 R CB 1.389 31.312 30.300 -0.628 0.000 1.191 11 R HN 1.018 nan 8.270 nan 0.000 0.444 12 H N 0.899 119.963 119.070 -0.010 0.000 2.931 12 H HA -0.128 4.428 4.556 0.000 0.000 0.290 12 H C -0.716 174.605 175.328 -0.012 0.000 1.264 12 H CA 0.247 56.289 56.048 -0.010 0.000 1.140 12 H CB -1.203 28.558 29.762 -0.002 0.000 1.343 12 H HN 0.441 nan 8.280 nan 0.000 0.403 13 I N 1.818 122.424 120.570 0.059 0.000 2.410 13 I HA 0.336 4.506 4.170 0.000 0.000 0.286 13 I C 0.266 176.367 176.117 -0.027 0.000 1.009 13 I CA -0.609 60.706 61.300 0.025 0.000 1.111 13 I CB 1.385 39.391 38.000 0.009 0.000 1.262 13 I HN 0.111 nan 8.210 nan 0.000 0.443 14 I N 5.502 126.039 120.570 -0.054 0.000 2.428 14 I HA 0.426 4.596 4.170 0.000 0.000 0.296 14 I C 0.324 176.275 176.117 -0.277 0.000 0.985 14 I CA -0.316 60.867 61.300 -0.195 0.000 1.260 14 I CB 2.010 39.864 38.000 -0.242 0.000 1.389 14 I HN 0.550 nan 8.210 nan 0.000 0.484 15 T N 1.611 115.926 114.554 -0.398 0.000 2.906 15 T HA 0.671 5.021 4.350 0.000 0.000 0.295 15 T C -1.119 173.295 174.700 -0.476 0.000 1.061 15 T CA -0.766 61.158 62.100 -0.292 0.000 1.000 15 T CB 1.613 70.417 68.868 -0.105 0.000 1.103 15 T HN 0.313 nan 8.240 nan 0.000 0.486 16 Y N -0.043 120.261 120.300 0.006 0.000 2.442 16 Y HA 0.718 5.268 4.550 0.000 0.000 0.344 16 Y C 0.084 175.987 175.900 0.005 0.000 0.976 16 Y CA -0.847 57.257 58.100 0.006 0.000 1.040 16 Y CB 2.688 41.153 38.460 0.007 0.000 1.228 16 Y HN 0.974 nan 8.280 nan 0.000 0.451 17 S N 2.792 118.581 115.700 0.147 0.000 2.570 17 S HA 0.754 5.224 4.470 0.000 0.000 0.270 17 S C -1.431 173.212 174.600 0.071 0.000 1.149 17 S CA -1.048 57.204 58.200 0.088 0.000 0.837 17 S CB 1.628 64.857 63.200 0.049 0.000 1.124 17 S HN 0.502 nan 8.310 nan 0.000 0.465 18 L N 1.349 122.603 121.223 0.052 0.000 2.334 18 L HA 0.654 4.994 4.340 0.000 0.000 0.273 18 L C 0.695 177.589 176.870 0.040 0.000 1.013 18 L CA -0.940 53.929 54.840 0.048 0.000 0.816 18 L CB 1.736 43.821 42.059 0.043 0.000 1.278 18 L HN 0.793 nan 8.230 nan 0.000 0.431 19 S N 1.670 117.408 115.700 0.062 0.000 2.558 19 S HA 0.062 4.532 4.470 0.000 0.000 0.287 19 S C -1.637 172.980 174.600 0.028 0.000 1.321 19 S CA -0.528 57.722 58.200 0.083 0.000 1.048 19 S CB 0.662 63.962 63.200 0.166 0.000 0.844 19 S HN 0.469 nan 8.310 nan 0.000 0.512 20 P HA 0.013 nan 4.420 nan 0.000 0.225 20 P C 0.402 177.495 177.300 -0.345 0.000 1.148 20 P CA 1.071 64.011 63.100 -0.266 0.000 0.779 20 P CB -0.011 31.418 31.700 -0.452 0.000 0.780 21 F N -0.554 119.401 119.950 0.009 0.000 2.743 21 F HA 0.052 4.579 4.527 0.000 0.000 0.297 21 F C 1.893 177.698 175.800 0.009 0.000 1.131 21 F CA 0.684 58.689 58.000 0.009 0.000 1.426 21 F CB -0.346 38.659 39.000 0.008 0.000 1.116 21 F HN -0.108 nan 8.300 nan 0.000 0.583 22 E N 0.750 121.036 120.200 0.143 0.000 2.479 22 E HA 0.046 4.396 4.350 0.000 0.000 0.193 22 E C 0.228 176.858 176.600 0.050 0.000 1.049 22 E CA 0.179 56.634 56.400 0.093 0.000 0.870 22 E CB -0.053 29.693 29.700 0.078 0.000 0.944 22 E HN 0.559 nan 8.360 nan 0.000 0.492 23 Q N -0.227 119.587 119.800 0.024 0.000 2.544 23 Q HA 0.533 4.873 4.340 0.000 0.000 0.291 23 Q C -0.480 175.512 176.000 -0.013 0.000 1.068 23 Q CA -1.026 54.779 55.803 0.004 0.000 0.785 23 Q CB 1.510 30.246 28.738 -0.004 0.000 1.481 23 Q HN -0.182 nan 8.270 nan 0.000 0.430 24 R N 0.079 120.573 120.500 -0.009 0.000 2.441 24 R HA 0.435 4.775 4.340 0.000 0.000 0.284 24 R C 0.498 176.781 176.300 -0.028 0.000 1.070 24 R CA 0.373 56.466 56.100 -0.012 0.000 1.047 24 R CB 0.999 31.299 30.300 -0.000 0.000 1.016 24 R HN 0.866 nan 8.270 nan 0.000 0.477 25 A N 3.897 126.696 122.820 -0.035 0.000 1.855 25 A HA -0.015 4.305 4.320 0.000 0.000 0.215 25 A C 1.089 178.653 177.584 -0.034 0.000 1.191 25 A CA 0.928 52.939 52.037 -0.044 0.000 0.613 25 A CB -0.087 18.885 19.000 -0.045 0.000 0.829 25 A HN 0.646 nan 8.150 nan 0.000 0.442 26 I N 1.632 122.185 120.570 -0.028 0.000 2.502 26 I HA 0.289 4.459 4.170 0.000 0.000 0.276 26 I C -2.534 173.568 176.117 -0.024 0.000 1.057 26 I CA -1.685 59.596 61.300 -0.031 0.000 1.163 26 I CB 1.667 39.645 38.000 -0.036 0.000 1.288 26 I HN 0.219 nan 8.210 nan 0.000 0.479 27 P HA 0.378 nan 4.420 nan 0.000 0.287 27 P C -0.767 176.528 177.300 -0.009 0.000 1.290 27 P CA -0.542 62.554 63.100 -0.007 0.000 0.889 27 P CB 1.013 32.712 31.700 -0.002 0.000 1.190 28 N N 0.619 119.327 118.700 0.013 0.000 2.699 28 N HA -0.171 4.569 4.740 0.000 0.000 0.256 28 N C 1.200 176.703 175.510 -0.012 0.000 0.993 28 N CA 0.465 53.530 53.050 0.026 0.000 0.759 28 N CB -1.695 36.807 38.487 0.024 0.000 0.906 28 N HN 0.483 nan 8.380 nan 0.000 0.541 29 I N -1.213 119.318 120.570 -0.066 0.000 2.226 29 I HA -0.261 3.909 4.170 0.000 0.000 0.245 29 I C 1.735 177.632 176.117 -0.366 0.000 1.100 29 I CA 1.617 62.764 61.300 -0.257 0.000 1.374 29 I CB -0.245 37.501 38.000 -0.424 0.000 1.057 29 I HN 0.122 nan 8.210 nan 0.000 0.413 30 F N 0.526 120.478 119.950 0.004 0.000 2.374 30 F HA -0.065 4.462 4.527 0.000 0.000 0.291 30 F C 2.823 178.626 175.800 0.004 0.000 1.084 30 F CA 0.918 58.919 58.000 0.001 0.000 1.413 30 F CB -0.528 38.468 39.000 -0.007 0.000 1.099 30 F HN -0.012 nan 8.300 nan 0.000 0.534 31 S N -1.053 114.753 115.700 0.178 0.000 2.423 31 S HA -0.146 4.324 4.470 0.000 0.000 0.231 31 S C 1.292 175.931 174.600 0.066 0.000 1.014 31 S CA 1.673 59.937 58.200 0.105 0.000 0.965 31 S CB -0.174 63.075 63.200 0.082 0.000 0.785 31 S HN 0.408 nan 8.310 nan 0.000 0.495 32 D N 0.529 120.955 120.400 0.042 0.000 2.871 32 D HA 0.440 5.080 4.640 0.000 0.000 0.291 32 D C 1.940 178.247 176.300 0.012 0.000 1.150 32 D CA 0.703 54.719 54.000 0.027 0.000 0.999 32 D CB -0.461 40.351 40.800 0.019 0.000 1.452 32 D HN 0.223 nan 8.370 nan 0.000 0.465 33 A N 1.670 124.476 122.820 -0.023 0.000 1.849 33 A HA -0.179 4.141 4.320 0.000 0.000 0.216 33 A C 2.318 179.886 177.584 -0.027 0.000 1.225 33 A CA 1.966 53.976 52.037 -0.046 0.000 0.653 33 A CB -1.352 17.582 19.000 -0.110 0.000 0.844 33 A HN 0.340 nan 8.150 nan 0.000 0.453 34 L N -0.336 120.849 121.223 -0.064 0.000 2.013 34 L HA -0.184 4.156 4.340 0.000 0.000 0.212 34 L C -0.230 176.691 176.870 0.086 0.000 1.073 34 L CA 2.084 56.917 54.840 -0.011 0.000 0.753 34 L CB -1.843 40.186 42.059 -0.051 0.000 0.890 34 L HN 0.276 nan 8.230 nan 0.000 0.432 35 P HA -0.169 nan 4.420 nan 0.000 0.217 35 P C 1.185 178.589 177.300 0.173 0.000 1.151 35 P CA 1.430 64.612 63.100 0.136 0.000 0.849 35 P CB -0.061 31.697 31.700 0.096 0.000 0.787 36 N N -1.098 117.668 118.700 0.110 0.000 2.250 36 N HA -0.053 4.687 4.740 0.000 0.000 0.181 36 N C 1.663 177.228 175.510 0.092 0.000 1.017 36 N CA 0.819 53.923 53.050 0.089 0.000 0.866 36 N CB -0.397 38.119 38.487 0.049 0.000 0.985 36 N HN -0.016 nan 8.380 nan 0.000 0.429 37 V N 1.236 121.208 119.914 0.096 0.000 2.287 37 V HA -0.235 3.885 4.120 0.000 0.000 0.248 37 V C 2.147 178.326 176.094 0.143 0.000 1.053 37 V CA 1.517 63.873 62.300 0.093 0.000 1.027 37 V CB -0.616 31.253 31.823 0.076 0.000 0.646 37 V HN 0.530 nan 8.190 nan 0.000 0.447 38 W N 1.383 122.704 121.300 0.036 0.000 2.355 38 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 38 W C 2.730 179.321 176.519 0.120 0.000 1.206 38 W CA 2.183 59.567 57.345 0.065 0.000 1.284 38 W CB -0.356 29.120 29.460 0.026 0.000 1.145 38 W HN 0.174 nan 8.180 nan 0.000 0.502 39 R N 0.655 121.213 120.500 0.098 0.000 2.112 39 R HA -0.241 4.099 4.340 0.000 0.000 0.242 39 R C 2.459 178.702 176.300 -0.095 0.000 1.137 39 R CA 2.419 58.522 56.100 0.004 0.000 0.944 39 R CB -0.561 29.782 30.300 0.072 0.000 0.857 39 R HN 0.185 nan 8.270 nan 0.000 0.435 40 R N -0.642 119.830 120.500 -0.048 0.000 2.081 40 R HA -0.169 4.171 4.340 0.000 0.000 0.235 40 R C 2.323 178.540 176.300 -0.137 0.000 1.131 40 R CA 1.635 57.694 56.100 -0.069 0.000 0.960 40 R CB -0.644 29.642 30.300 -0.023 0.000 0.856 40 R HN 0.298 nan 8.270 nan 0.000 0.436 41 F N 1.987 121.761 119.950 -0.294 0.000 2.126 41 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 41 F C 2.216 177.711 175.800 -0.508 0.000 1.096 41 F CA 1.553 59.323 58.000 -0.383 0.000 1.255 41 F CB -0.068 38.660 39.000 -0.454 0.000 0.997 41 F HN -0.128 nan 8.300 nan 0.000 0.479 42 S N 0.008 115.391 115.700 -0.528 0.000 2.345 42 S HA -0.219 4.251 4.470 0.000 0.000 0.220 42 S C 2.214 176.575 174.600 -0.398 0.000 1.031 42 S CA 1.477 59.357 58.200 -0.534 0.000 0.996 42 S CB -0.896 62.055 63.200 -0.414 0.000 0.882 42 S HN 0.620 nan 8.310 nan 0.000 0.445 43 S N 1.195 116.738 115.700 -0.261 0.000 2.440 43 S HA -0.157 4.313 4.470 0.000 0.000 0.240 43 S C 1.639 176.120 174.600 -0.199 0.000 1.014 43 S CA 0.956 59.059 58.200 -0.162 0.000 0.980 43 S CB -0.296 62.836 63.200 -0.113 0.000 0.775 43 S HN 0.380 nan 8.310 nan 0.000 0.499 44 Q N 0.283 119.880 119.800 -0.338 0.000 2.442 44 Q HA 0.246 4.586 4.340 0.000 0.000 0.228 44 Q C 2.511 178.246 176.000 -0.442 0.000 0.902 44 Q CA 0.858 56.459 55.803 -0.337 0.000 0.933 44 Q CB -0.670 27.879 28.738 -0.315 0.000 1.071 44 Q HN 0.501 nan 8.270 nan 0.000 0.562 45 V N 1.392 120.861 119.914 -0.743 0.000 2.257 45 V HA -0.298 3.822 4.120 0.000 0.000 0.257 45 V C 1.921 177.684 176.094 -0.550 0.000 1.077 45 V CA 2.180 63.991 62.300 -0.815 0.000 1.063 45 V CB -0.975 30.152 31.823 -1.160 0.000 0.664 45 V HN 0.181 nan 8.190 nan 0.000 0.450 46 F N 0.219 120.045 119.950 -0.208 0.000 2.771 46 F HA 0.040 4.567 4.527 0.000 0.000 0.299 46 F C 2.013 177.734 175.800 -0.132 0.000 1.177 46 F CA 0.804 58.723 58.000 -0.136 0.000 1.450 46 F CB -0.705 38.234 39.000 -0.102 0.000 1.114 46 F HN 0.186 nan 8.300 nan 0.000 0.587 47 K N -0.994 119.372 120.400 -0.057 0.000 2.306 47 K HA 0.116 4.436 4.320 0.000 0.000 0.200 47 K C 1.877 178.380 176.600 -0.162 0.000 1.083 47 K CA 0.459 56.693 56.287 -0.088 0.000 0.959 47 K CB 0.083 32.520 32.500 -0.106 0.000 0.994 47 K HN 0.002 nan 8.250 nan 0.000 0.492 48 V N 1.309 121.085 119.914 -0.229 0.000 2.339 48 V HA -0.075 4.045 4.120 0.000 0.000 0.234 48 V C 2.157 178.061 176.094 -0.316 0.000 1.053 48 V CA 1.782 63.881 62.300 -0.335 0.000 1.042 48 V CB -0.610 31.023 31.823 -0.316 0.000 0.678 48 V HN 0.313 nan 8.190 nan 0.000 0.475 49 A N 0.930 123.629 122.820 -0.201 0.000 1.906 49 A HA -0.289 4.031 4.320 0.000 0.000 0.222 49 A C 0.439 178.023 177.584 0.000 0.000 1.282 49 A CA 3.015 55.013 52.037 -0.064 0.000 0.675 49 A CB -2.386 16.562 19.000 -0.086 0.000 0.838 49 A HN 0.534 nan 8.150 nan 0.000 0.469 50 P HA -0.206 nan 4.420 nan 0.000 0.207 50 P C -1.256 176.071 177.300 0.045 0.000 1.115 50 P CA 2.806 65.927 63.100 0.036 0.000 0.956 50 P CB -1.006 30.711 31.700 0.028 0.000 0.774 51 P HA -0.184 nan 4.420 nan 0.000 0.220 51 P C 1.473 178.891 177.300 0.198 0.000 1.144 51 P CA 1.634 64.754 63.100 0.033 0.000 0.800 51 P CB -0.579 31.087 31.700 -0.056 0.000 0.772 52 F N -0.924 119.043 119.950 0.029 0.000 2.234 52 F HA -0.084 4.443 4.527 0.000 0.000 0.296 52 F C 2.419 178.265 175.800 0.077 0.000 1.089 52 F CA -0.085 57.938 58.000 0.039 0.000 1.343 52 F CB -0.290 38.717 39.000 0.012 0.000 1.040 52 F HN -0.137 nan 8.300 nan 0.000 0.498 53 L N 0.560 121.946 121.223 0.271 0.000 2.027 53 L HA 0.008 4.348 4.340 0.000 0.000 0.206 53 L C 2.423 179.434 176.870 0.236 0.000 1.074 53 L CA 2.028 56.993 54.840 0.210 0.000 0.745 53 L CB -1.315 40.830 42.059 0.142 0.000 0.898 53 L HN 0.015 nan 8.230 nan 0.000 0.433 54 G N -1.228 107.683 108.800 0.184 0.000 2.501 54 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 54 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 54 G C 1.432 176.437 174.900 0.175 0.000 1.114 54 G CA 0.821 46.014 45.100 0.155 0.000 0.757 54 G HN 0.651 nan 8.290 nan 0.000 0.559 55 A N 0.049 123.000 122.820 0.218 0.000 1.861 55 A HA 0.148 4.468 4.320 0.000 0.000 0.212 55 A C 2.059 179.779 177.584 0.227 0.000 1.199 55 A CA 1.295 53.452 52.037 0.200 0.000 0.613 55 A CB -0.712 18.404 19.000 0.195 0.000 0.846 55 A HN 0.359 nan 8.150 nan 0.000 0.446 56 Y N 1.220 121.598 120.300 0.130 0.000 2.069 56 Y HA -0.321 4.229 4.550 0.000 0.000 0.278 56 Y C 1.978 178.017 175.900 0.232 0.000 1.175 56 Y CA 2.183 60.383 58.100 0.165 0.000 1.134 56 Y CB -0.490 38.042 38.460 0.121 0.000 0.965 56 Y HN 0.248 nan 8.280 nan 0.000 0.498 57 L N -0.769 120.608 121.223 0.256 0.000 1.951 57 L HA -0.298 4.042 4.340 0.000 0.000 0.222 57 L C 2.504 179.439 176.870 0.108 0.000 1.078 57 L CA 1.639 56.567 54.840 0.147 0.000 0.778 57 L CB -1.303 40.862 42.059 0.177 0.000 0.893 57 L HN 0.366 nan 8.230 nan 0.000 0.436 58 L N -0.656 120.658 121.223 0.152 0.000 2.064 58 L HA -0.315 4.025 4.340 0.000 0.000 0.216 58 L C 2.503 179.496 176.870 0.205 0.000 1.077 58 L CA 1.995 56.955 54.840 0.200 0.000 0.766 58 L CB -0.871 41.287 42.059 0.165 0.000 0.890 58 L HN 0.293 nan 8.230 nan 0.000 0.435 59 Y N -0.354 119.942 120.300 -0.007 0.000 2.114 59 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 59 Y C 2.615 178.432 175.900 -0.137 0.000 1.143 59 Y CA 1.958 60.008 58.100 -0.084 0.000 1.135 59 Y CB -0.755 37.618 38.460 -0.146 0.000 0.980 59 Y HN 0.246 nan 8.280 nan 0.000 0.499 60 S N 0.159 115.617 115.700 -0.404 0.000 2.353 60 S HA -0.259 4.211 4.470 0.000 0.000 0.222 60 S C 1.580 176.038 174.600 -0.236 0.000 1.035 60 S CA 1.512 59.443 58.200 -0.448 0.000 1.025 60 S CB -1.088 61.902 63.200 -0.350 0.000 0.902 60 S HN 0.772 nan 8.310 nan 0.000 0.440 61 W N 2.406 123.592 121.300 -0.191 0.000 2.304 61 W HA -0.139 4.521 4.660 0.000 0.000 0.328 61 W C 2.414 178.862 176.519 -0.119 0.000 1.242 61 W CA 1.659 58.937 57.345 -0.112 0.000 1.243 61 W CB -1.279 28.146 29.460 -0.059 0.000 1.170 61 W HN 0.264 nan 8.180 nan 0.000 0.460 62 G N -0.442 108.179 108.800 -0.298 0.000 2.503 62 G HA2 -0.340 3.620 3.960 0.000 0.000 0.221 62 G HA3 -0.340 3.620 3.960 0.000 0.000 0.221 62 G C 1.383 175.981 174.900 -0.502 0.000 1.131 62 G CA 1.897 46.653 45.100 -0.575 0.000 0.756 62 G HN 0.387 nan 8.290 nan 0.000 0.572 63 T N 0.677 114.953 114.554 -0.464 0.000 2.639 63 T HA -0.095 4.255 4.350 0.000 0.000 0.261 63 T C 2.476 177.017 174.700 -0.265 0.000 1.053 63 T CA 1.489 63.358 62.100 -0.385 0.000 1.158 63 T CB -0.305 68.213 68.868 -0.584 0.000 0.863 63 T HN 0.381 nan 8.240 nan 0.000 0.413 64 Q N 0.493 120.113 119.800 -0.299 0.000 2.112 64 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 64 Q C 2.390 178.243 176.000 -0.245 0.000 0.987 64 Q CA 1.770 57.442 55.803 -0.219 0.000 0.858 64 Q CB -0.221 28.417 28.738 -0.167 0.000 0.905 64 Q HN 0.517 nan 8.270 nan 0.000 0.420 65 E N 0.614 120.551 120.200 -0.438 0.000 2.077 65 E HA -0.202 4.148 4.350 0.000 0.000 0.193 65 E C 1.561 178.028 176.600 -0.221 0.000 0.989 65 E CA 0.946 57.090 56.400 -0.427 0.000 0.800 65 E CB -0.317 28.851 29.700 -0.886 0.000 0.746 65 E HN 0.309 nan 8.360 nan 0.000 0.452 66 F N 1.702 121.433 119.950 -0.364 0.000 2.095 66 F HA -0.162 4.365 4.527 0.000 0.000 0.298 66 F C 2.000 177.699 175.800 -0.169 0.000 1.104 66 F CA 1.861 59.717 58.000 -0.239 0.000 1.232 66 F CB -0.287 38.580 39.000 -0.220 0.000 0.987 66 F HN 0.042 nan 8.300 nan 0.000 0.475 67 E N 0.177 120.278 120.200 -0.165 0.000 2.110 67 E HA -0.242 4.108 4.350 0.000 0.000 0.193 67 E C 2.411 178.887 176.600 -0.208 0.000 0.988 67 E CA 1.046 57.308 56.400 -0.229 0.000 0.804 67 E CB -0.569 29.058 29.700 -0.121 0.000 0.745 67 E HN 0.457 nan 8.360 nan 0.000 0.458 68 R N 0.731 121.134 120.500 -0.162 0.000 2.081 68 R HA -0.056 4.284 4.340 0.000 0.000 0.235 68 R C 2.341 178.562 176.300 -0.130 0.000 1.131 68 R CA 0.852 56.878 56.100 -0.122 0.000 0.960 68 R CB -0.198 30.044 30.300 -0.097 0.000 0.856 68 R HN 0.143 nan 8.270 nan 0.000 0.436 69 L N 0.492 121.620 121.223 -0.160 0.000 2.633 69 L HA -0.069 4.271 4.340 0.000 0.000 0.235 69 L C 1.866 178.627 176.870 -0.183 0.000 1.163 69 L CA 0.874 55.629 54.840 -0.143 0.000 0.859 69 L CB -0.125 41.865 42.059 -0.115 0.000 0.973 69 L HN 0.165 nan 8.230 nan 0.000 0.451 70 K N -0.559 119.699 120.400 -0.237 0.000 2.284 70 K HA 0.092 4.412 4.320 0.000 0.000 0.198 70 K C 0.599 177.120 176.600 -0.131 0.000 1.048 70 K CA -0.138 56.013 56.287 -0.227 0.000 0.987 70 K CB 0.405 32.719 32.500 -0.309 0.000 0.800 70 K HN 0.138 nan 8.250 nan 0.000 0.486 71 R N 2.592 123.027 120.500 -0.109 0.000 2.641 71 R HA 0.039 4.379 4.340 0.000 0.000 0.269 71 R C 0.143 176.420 176.300 -0.039 0.000 1.074 71 R CA 0.096 56.158 56.100 -0.063 0.000 1.133 71 R CB 0.188 30.454 30.300 -0.056 0.000 1.029 71 R HN 0.196 nan 8.270 nan 0.000 0.488 72 K N 0.535 120.934 120.400 -0.003 0.000 2.143 72 K HA 0.197 4.517 4.320 0.000 0.000 0.272 72 K C -0.286 176.320 176.600 0.010 0.000 1.001 72 K CA -0.615 55.689 56.287 0.029 0.000 0.915 72 K CB 0.807 33.382 32.500 0.124 0.000 1.047 72 K HN 0.291 nan 8.250 nan 0.000 0.458 73 N N 3.618 122.298 118.700 -0.034 0.000 2.462 73 N HA 0.159 4.899 4.740 0.000 0.000 0.242 73 N C -1.746 173.712 175.510 -0.087 0.000 1.010 73 N CA -2.390 50.624 53.050 -0.060 0.000 0.939 73 N CB 1.152 39.588 38.487 -0.086 0.000 1.127 73 N HN 0.436 nan 8.380 nan 0.000 0.509 74 P HA -0.186 nan 4.420 nan 0.000 0.220 74 P C 0.414 177.683 177.300 -0.052 0.000 1.144 74 P CA 0.824 63.939 63.100 0.025 0.000 0.800 74 P CB 0.090 31.817 31.700 0.045 0.000 0.772 75 A N -0.302 122.465 122.820 -0.088 0.000 2.250 75 A HA -0.062 4.258 4.320 0.000 0.000 0.208 75 A C 1.488 178.969 177.584 -0.172 0.000 1.254 75 A CA 0.807 52.786 52.037 -0.095 0.000 0.858 75 A CB -0.805 18.153 19.000 -0.069 0.000 0.820 75 A HN 0.110 nan 8.150 nan 0.000 0.484 76 D N -2.110 118.082 120.400 -0.346 0.000 2.454 76 D HA 0.090 4.730 4.640 0.000 0.000 0.219 76 D C 0.198 176.214 176.300 -0.473 0.000 1.081 76 D CA 0.615 54.315 54.000 -0.500 0.000 0.867 76 D CB 0.174 40.485 40.800 -0.816 0.000 1.054 76 D HN 0.704 nan 8.370 nan 0.000 0.500 77 Y N 0.806 121.102 120.300 -0.008 0.000 2.557 77 Y HA 0.276 4.826 4.550 0.000 0.000 0.247 77 Y C 1.752 177.648 175.900 -0.006 0.000 1.164 77 Y CA -0.250 57.846 58.100 -0.007 0.000 1.218 77 Y CB 0.649 39.103 38.460 -0.009 0.000 1.210 77 Y HN -0.193 nan 8.280 nan 0.000 0.529 78 E N 0.924 121.170 120.200 0.077 0.000 2.204 78 E HA -0.136 4.214 4.350 0.000 0.000 0.195 78 E C 0.114 176.741 176.600 0.046 0.000 0.990 78 E CA 0.966 57.398 56.400 0.053 0.000 0.821 78 E CB -0.082 29.630 29.700 0.019 0.000 0.750 78 E HN 0.425 nan 8.360 nan 0.000 0.477 79 N N 0.741 119.467 118.700 0.045 0.000 2.660 79 N HA 0.073 4.813 4.740 0.000 0.000 0.316 79 N C -1.093 174.444 175.510 0.045 0.000 1.774 79 N CA 0.021 53.092 53.050 0.035 0.000 0.946 79 N CB 0.959 39.458 38.487 0.019 0.000 1.322 79 N HN -0.083 nan 8.380 nan 0.000 0.492 80 D N 0.468 120.906 120.400 0.063 0.000 2.643 80 D HA -0.001 4.639 4.640 0.000 0.000 0.244 80 D C 0.547 176.868 176.300 0.035 0.000 1.257 80 D CA -0.120 53.917 54.000 0.062 0.000 0.831 80 D CB 0.194 41.056 40.800 0.104 0.000 1.043 80 D HN 0.438 nan 8.370 nan 0.000 0.488 81 Q N 0.000 119.815 119.800 0.026 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 28.745 28.738 0.012 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481