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 3ldc_1_A DATA FIRST_RESID 18 DATA SEQUENCE VPATRILLLV LAVIIYGTAG FHFIEGESWT VSLYWTFVTI ATVGYGDYSP DATA SEQUENCE HTPLGMYFTC TLIVLGIGTF AVAVERLLEF LI 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.107 176.094 0.022 0.000 1.182 18 V CA 0.000 62.306 62.300 0.010 0.000 1.235 18 V CB 0.000 31.826 31.823 0.004 0.000 1.184 19 P HA 0.286 nan 4.420 nan 0.000 0.266 19 P C 0.857 178.184 177.300 0.045 0.000 1.195 19 P CA 0.412 63.536 63.100 0.040 0.000 0.768 19 P CB 0.918 32.635 31.700 0.027 0.000 0.838 20 A N 2.850 125.721 122.820 0.086 0.000 1.940 20 A HA -0.174 4.167 4.320 0.034 0.000 0.219 20 A C 2.021 179.599 177.584 -0.009 0.000 1.176 20 A CA 2.195 54.281 52.037 0.080 0.000 0.631 20 A CB -1.529 17.593 19.000 0.203 0.000 0.814 20 A HN 0.575 nan 8.150 nan 0.000 0.446 21 T N -1.064 113.477 114.554 -0.020 0.000 2.867 21 T HA -0.102 4.268 4.350 0.034 0.000 0.268 21 T C 2.026 176.712 174.700 -0.024 0.000 1.057 21 T CA 1.318 63.392 62.100 -0.043 0.000 1.136 21 T CB -0.184 68.661 68.868 -0.039 0.000 0.874 21 T HN 0.556 nan 8.240 nan 0.000 0.466 22 R N 0.539 121.034 120.500 -0.009 0.000 2.075 22 R HA -0.035 4.326 4.340 0.034 0.000 0.232 22 R C 2.150 178.444 176.300 -0.010 0.000 1.126 22 R CA 1.024 57.120 56.100 -0.007 0.000 0.963 22 R CB -0.226 30.073 30.300 -0.001 0.000 0.858 22 R HN 0.246 nan 8.270 nan 0.000 0.435 23 I N 1.419 121.982 120.570 -0.011 0.000 2.226 23 I HA -0.265 3.925 4.170 0.034 0.000 0.245 23 I C 2.372 178.473 176.117 -0.026 0.000 1.100 23 I CA 0.864 62.154 61.300 -0.018 0.000 1.374 23 I CB -1.190 36.801 38.000 -0.015 0.000 1.057 23 I HN 0.276 nan 8.210 nan 0.000 0.413 24 L N 1.018 122.221 121.223 -0.033 0.000 1.989 24 L HA -0.195 4.165 4.340 0.034 0.000 0.211 24 L C 2.437 179.298 176.870 -0.016 0.000 1.071 24 L CA 1.883 56.702 54.840 -0.035 0.000 0.749 24 L CB -0.758 41.268 42.059 -0.054 0.000 0.890 24 L HN 0.117 nan 8.230 nan 0.000 0.431 25 L N -1.259 119.956 121.223 -0.013 0.000 2.079 25 L HA -0.257 4.104 4.340 0.034 0.000 0.210 25 L C 2.588 179.460 176.870 0.003 0.000 1.081 25 L CA 1.422 56.261 54.840 -0.001 0.000 0.752 25 L CB -0.667 41.391 42.059 -0.002 0.000 0.896 25 L HN 0.354 nan 8.230 nan 0.000 0.433 26 L N -1.061 120.160 121.223 -0.004 0.000 2.056 26 L HA -0.188 4.172 4.340 0.034 0.000 0.207 26 L C 2.560 179.431 176.870 0.000 0.000 1.078 26 L CA 0.774 55.611 54.840 -0.005 0.000 0.749 26 L CB -0.464 41.588 42.059 -0.012 0.000 0.901 26 L HN 0.054 nan 8.230 nan 0.000 0.433 27 V N 0.065 119.979 119.914 -0.001 0.000 2.453 27 V HA -0.209 3.931 4.120 0.034 0.000 0.247 27 V C 2.292 178.395 176.094 0.014 0.000 1.048 27 V CA 1.387 63.693 62.300 0.010 0.000 1.049 27 V CB 0.008 31.834 31.823 0.005 0.000 0.672 27 V HN 0.304 nan 8.190 nan 0.000 0.457 28 L N 0.051 121.287 121.223 0.022 0.000 2.046 28 L HA -0.124 4.236 4.340 0.034 0.000 0.208 28 L C 2.763 179.665 176.870 0.052 0.000 1.077 28 L CA 1.632 56.495 54.840 0.038 0.000 0.747 28 L CB -0.900 41.183 42.059 0.040 0.000 0.896 28 L HN 0.412 nan 8.230 nan 0.000 0.432 29 A N -0.319 122.530 122.820 0.048 0.000 1.902 29 A HA -0.141 4.199 4.320 0.034 0.000 0.217 29 A C 2.353 179.999 177.584 0.104 0.000 1.181 29 A CA 1.666 53.745 52.037 0.070 0.000 0.623 29 A CB -0.781 18.244 19.000 0.042 0.000 0.818 29 A HN 0.189 nan 8.150 nan 0.000 0.443 30 V N 0.102 120.055 119.914 0.065 0.000 2.343 30 V HA -0.269 3.871 4.120 0.034 0.000 0.247 30 V C 2.411 178.574 176.094 0.115 0.000 1.051 30 V CA 2.055 64.407 62.300 0.086 0.000 1.036 30 V CB -0.628 31.202 31.823 0.012 0.000 0.654 30 V HN 0.579 nan 8.190 nan 0.000 0.451 31 I N -0.480 120.110 120.570 0.033 0.000 2.226 31 I HA -0.258 3.932 4.170 0.034 0.000 0.245 31 I C 2.238 178.434 176.117 0.132 0.000 1.100 31 I CA 1.757 63.055 61.300 -0.004 0.000 1.374 31 I CB -0.291 37.650 38.000 -0.098 0.000 1.057 31 I HN 0.231 nan 8.210 nan 0.000 0.413 32 I N -0.386 120.282 120.570 0.164 0.000 2.179 32 I HA -0.355 3.835 4.170 0.034 0.000 0.242 32 I C 2.616 178.911 176.117 0.297 0.000 1.088 32 I CA 1.650 63.080 61.300 0.216 0.000 1.357 32 I CB -0.555 37.553 38.000 0.180 0.000 1.051 32 I HN 0.213 nan 8.210 nan 0.000 0.409 33 Y N 1.793 122.208 120.300 0.191 0.000 2.097 33 Y HA -0.245 4.320 4.550 0.025 0.000 0.282 33 Y C 2.411 178.549 175.900 0.398 0.000 1.152 33 Y CA 1.808 60.062 58.100 0.258 0.000 1.136 33 Y CB -0.910 37.664 38.460 0.190 0.000 0.975 33 Y HN 0.091 nan 8.280 nan 0.000 0.498 34 G N -1.382 107.608 108.800 0.316 0.000 2.418 34 G HA2 -0.222 3.758 3.960 0.034 0.000 0.217 34 G HA3 -0.222 3.758 3.960 0.034 0.000 0.217 34 G C 1.617 176.808 174.900 0.486 0.000 1.158 34 G CA 1.402 46.738 45.100 0.394 0.000 0.771 34 G HN 0.447 nan 8.290 nan 0.000 0.545 35 T N 1.619 116.382 114.554 0.349 0.000 2.737 35 T HA 0.078 4.448 4.350 0.034 0.000 0.265 35 T C 2.850 177.724 174.700 0.290 0.000 1.038 35 T CA 1.438 63.752 62.100 0.357 0.000 1.144 35 T CB -0.394 68.685 68.868 0.352 0.000 0.866 35 T HN 0.346 nan 8.240 nan 0.000 0.434 36 A N 1.502 124.520 122.820 0.330 0.000 1.902 36 A HA 0.099 4.440 4.320 0.034 0.000 0.217 36 A C 2.616 180.267 177.584 0.111 0.000 1.181 36 A CA 1.931 54.157 52.037 0.315 0.000 0.623 36 A CB -1.439 17.863 19.000 0.503 0.000 0.818 36 A HN 0.506 nan 8.150 nan 0.000 0.443 37 G N -1.358 107.403 108.800 -0.064 0.000 2.446 37 G HA2 -0.245 3.735 3.960 0.034 0.000 0.217 37 G HA3 -0.245 3.735 3.960 0.034 0.000 0.217 37 G C 1.471 175.966 174.900 -0.675 0.000 1.168 37 G CA 1.194 45.897 45.100 -0.662 0.000 0.771 37 G HN 0.438 nan 8.290 nan 0.000 0.551 38 F N 0.980 120.679 119.950 -0.419 0.000 2.146 38 F HA -0.022 4.523 4.527 0.030 0.000 0.298 38 F C 2.457 178.006 175.800 -0.419 0.000 1.096 38 F CA 1.759 59.516 58.000 -0.405 0.000 1.275 38 F CB -0.448 38.348 39.000 -0.341 0.000 1.008 38 F HN 0.348 nan 8.300 nan 0.000 0.480 39 H N -0.899 117.908 119.070 -0.439 0.000 2.319 39 H HA -0.200 4.375 4.556 0.031 0.000 0.299 39 H C 1.939 176.791 175.328 -0.793 0.000 1.092 39 H CA 2.615 58.182 56.048 -0.802 0.000 1.302 39 H CB -0.589 28.329 29.762 -1.406 0.000 1.373 39 H HN 0.229 nan 8.280 nan 0.000 0.497 40 F N -0.467 119.158 119.950 -0.542 0.000 2.234 40 F HA 0.062 4.613 4.527 0.039 0.000 0.296 40 F C 2.370 177.899 175.800 -0.452 0.000 1.089 40 F CA 0.781 58.485 58.000 -0.493 0.000 1.343 40 F CB -0.231 38.603 39.000 -0.276 0.000 1.040 40 F HN 0.173 nan 8.300 nan 0.000 0.498 41 I N -0.627 119.752 120.570 -0.319 0.000 2.333 41 I HA -0.123 4.067 4.170 0.034 0.000 0.246 41 I C 1.892 177.773 176.117 -0.393 0.000 1.106 41 I CA 1.109 62.213 61.300 -0.327 0.000 1.411 41 I CB -0.195 37.584 38.000 -0.368 0.000 1.082 41 I HN -0.011 nan 8.210 nan 0.000 0.420 42 E N 0.315 120.143 120.200 -0.620 0.000 2.460 42 E HA 0.131 4.501 4.350 0.034 0.000 0.200 42 E C 1.477 177.728 176.600 -0.582 0.000 1.011 42 E CA 0.725 56.712 56.400 -0.689 0.000 0.912 42 E CB 0.697 29.638 29.700 -1.265 0.000 0.953 42 E HN 0.468 nan 8.360 nan 0.000 0.494 43 G N 2.116 110.552 108.800 -0.606 0.000 2.143 43 G HA2 -0.228 3.752 3.960 0.034 0.000 0.249 43 G HA3 -0.228 3.752 3.960 0.034 0.000 0.249 43 G C 0.159 174.798 174.900 -0.436 0.000 0.981 43 G CA 0.210 44.999 45.100 -0.517 0.000 0.665 43 G HN 0.130 nan 8.290 nan 0.000 0.528 44 E N 0.890 120.823 120.200 -0.444 0.000 2.349 44 E HA 0.455 4.826 4.350 0.034 0.000 0.262 44 E C 1.220 177.733 176.600 -0.146 0.000 1.088 44 E CA 0.319 56.582 56.400 -0.229 0.000 0.899 44 E CB 1.087 30.712 29.700 -0.125 0.000 1.044 44 E HN 0.646 nan 8.360 nan 0.000 0.420 45 S N 0.172 115.833 115.700 -0.066 0.000 2.580 45 S HA -0.025 4.465 4.470 0.034 0.000 0.266 45 S C 0.896 175.473 174.600 -0.039 0.000 1.354 45 S CA -0.369 57.816 58.200 -0.024 0.000 1.008 45 S CB 0.341 63.554 63.200 0.021 0.000 0.898 45 S HN 0.613 nan 8.310 nan 0.000 0.555 46 W N 1.039 122.289 121.300 -0.084 0.000 2.338 46 W HA -0.066 4.610 4.660 0.026 0.000 0.304 46 W C 2.933 179.442 176.519 -0.016 0.000 1.212 46 W CA 1.470 58.721 57.345 -0.157 0.000 1.264 46 W CB -1.172 28.140 29.460 -0.246 0.000 1.142 46 W HN 0.707 nan 8.180 nan 0.000 0.512 47 T N 0.192 114.875 114.554 0.215 0.000 2.708 47 T HA -0.193 4.177 4.350 0.034 0.000 0.266 47 T C 1.854 176.641 174.700 0.146 0.000 1.037 47 T CA 1.749 63.942 62.100 0.154 0.000 1.146 47 T CB -0.778 68.142 68.868 0.087 0.000 0.865 47 T HN -0.115 nan 8.240 nan 0.000 0.435 48 V N 1.516 121.472 119.914 0.071 0.000 2.343 48 V HA -0.172 3.968 4.120 0.034 0.000 0.247 48 V C 2.690 178.872 176.094 0.146 0.000 1.051 48 V CA 1.804 64.107 62.300 0.005 0.000 1.036 48 V CB -0.730 30.931 31.823 -0.269 0.000 0.654 48 V HN 0.441 nan 8.190 nan 0.000 0.451 49 S N -0.092 115.724 115.700 0.194 0.000 2.382 49 S HA -0.159 4.331 4.470 0.034 0.000 0.228 49 S C 1.845 176.648 174.600 0.339 0.000 1.027 49 S CA 1.590 59.980 58.200 0.318 0.000 0.991 49 S CB -0.357 63.000 63.200 0.262 0.000 0.823 49 S HN 0.452 nan 8.310 nan 0.000 0.469 50 L N 0.948 122.364 121.223 0.322 0.000 2.017 50 L HA -0.064 4.297 4.340 0.034 0.000 0.208 50 L C 2.063 179.178 176.870 0.408 0.000 1.073 50 L CA 1.789 56.842 54.840 0.354 0.000 0.745 50 L CB -1.057 41.201 42.059 0.332 0.000 0.894 50 L HN 0.383 nan 8.230 nan 0.000 0.432 51 Y N -1.091 119.338 120.300 0.216 0.000 2.128 51 Y HA -0.327 4.243 4.550 0.034 0.000 0.284 51 Y C 2.333 178.340 175.900 0.179 0.000 1.154 51 Y CA 2.071 60.279 58.100 0.180 0.000 1.149 51 Y CB -1.073 37.455 38.460 0.114 0.000 0.976 51 Y HN 0.436 nan 8.280 nan 0.000 0.505 52 W N 1.297 122.457 121.300 -0.233 0.000 2.358 52 W HA -0.188 4.490 4.660 0.029 0.000 0.303 52 W C 2.211 178.505 176.519 -0.374 0.000 1.208 52 W CA 2.909 59.983 57.345 -0.451 0.000 1.274 52 W CB -0.629 28.430 29.460 -0.669 0.000 1.138 52 W HN 0.020 nan 8.180 nan 0.000 0.515 53 T N 0.938 115.386 114.554 -0.176 0.000 2.708 53 T HA -0.244 4.126 4.350 0.034 0.000 0.266 53 T C 1.530 175.919 174.700 -0.518 0.000 1.037 53 T CA 1.907 63.762 62.100 -0.408 0.000 1.146 53 T CB -0.746 68.088 68.868 -0.055 0.000 0.865 53 T HN 0.089 nan 8.240 nan 0.000 0.435 54 F N 0.910 120.639 119.950 -0.368 0.000 2.102 54 F HA -0.095 4.454 4.527 0.037 0.000 0.298 54 F C 2.519 177.969 175.800 -0.583 0.000 1.105 54 F CA 0.732 58.475 58.000 -0.428 0.000 1.239 54 F CB -0.699 38.180 39.000 -0.202 0.000 0.991 54 F HN -0.064 nan 8.300 nan 0.000 0.474 55 V N -0.801 118.872 119.914 -0.401 0.000 2.490 55 V HA -0.299 3.841 4.120 0.034 0.000 0.250 55 V C 2.144 177.869 176.094 -0.614 0.000 1.061 55 V CA 2.352 64.336 62.300 -0.527 0.000 1.064 55 V CB -0.898 30.559 31.823 -0.610 0.000 0.670 55 V HN 0.400 nan 8.190 nan 0.000 0.461 56 T N 0.878 114.953 114.554 -0.799 0.000 2.770 56 T HA -0.014 4.356 4.350 0.034 0.000 0.258 56 T C 1.832 176.158 174.700 -0.623 0.000 1.039 56 T CA 1.687 63.306 62.100 -0.803 0.000 1.143 56 T CB -0.210 67.895 68.868 -1.272 0.000 0.866 56 T HN 0.636 nan 8.240 nan 0.000 0.428 57 I N 0.204 120.370 120.570 -0.674 0.000 2.614 57 I HA 0.132 4.323 4.170 0.034 0.000 0.258 57 I C 2.368 178.098 176.117 -0.645 0.000 1.189 57 I CA 1.002 61.949 61.300 -0.587 0.000 1.462 57 I CB -0.457 37.205 38.000 -0.563 0.000 1.092 57 I HN 0.091 nan 8.210 nan 0.000 0.442 58 A N 1.564 123.907 122.820 -0.796 0.000 2.206 58 A HA 0.019 4.360 4.320 0.034 0.000 0.211 58 A C 1.624 179.052 177.584 -0.260 0.000 1.158 58 A CA 1.296 53.013 52.037 -0.533 0.000 0.761 58 A CB -0.829 17.899 19.000 -0.453 0.000 0.801 58 A HN 0.830 nan 8.150 nan 0.000 0.473 59 T N -4.992 109.376 114.554 -0.311 0.000 4.886 59 T HA -0.217 4.153 4.350 0.034 0.000 0.295 59 T C 0.957 175.511 174.700 -0.244 0.000 1.495 59 T CA 1.041 62.997 62.100 -0.240 0.000 2.670 59 T CB -2.823 65.954 68.868 -0.151 0.000 1.686 59 T HN 0.552 nan 8.240 nan 0.000 0.981 60 V N 1.191 120.910 119.914 -0.325 0.000 2.270 60 V HA 0.286 4.426 4.120 0.034 0.000 0.245 60 V C 2.658 178.500 176.094 -0.419 0.000 1.043 60 V CA 1.910 63.971 62.300 -0.399 0.000 1.014 60 V CB -1.393 30.093 31.823 -0.562 0.000 0.645 60 V HN 2.001 nan 8.190 nan 0.000 0.447 61 G N -0.835 107.707 108.800 -0.430 0.000 2.314 61 G HA2 -0.318 3.662 3.960 0.034 0.000 0.292 61 G HA3 -0.318 3.662 3.960 0.034 0.000 0.292 61 G C 0.199 175.020 174.900 -0.131 0.000 1.059 61 G CA 0.659 45.601 45.100 -0.264 0.000 0.982 61 G HN 0.435 nan 8.290 nan 0.000 0.505 62 Y N -0.407 119.867 120.300 -0.043 0.000 2.151 62 Y HA 0.062 4.633 4.550 0.034 0.000 0.284 62 Y C 2.791 178.712 175.900 0.036 0.000 1.166 62 Y CA 2.014 60.123 58.100 0.016 0.000 1.163 62 Y CB -0.409 38.090 38.460 0.065 0.000 0.974 62 Y HN 1.405 nan 8.280 nan 0.000 0.511 63 G N -0.268 108.664 108.800 0.221 0.000 2.176 63 G HA2 -0.338 3.642 3.960 0.034 0.000 0.253 63 G HA3 -0.338 3.642 3.960 0.034 0.000 0.253 63 G C 0.779 175.761 174.900 0.137 0.000 0.979 63 G CA 0.604 45.804 45.100 0.167 0.000 0.641 63 G HN 0.491 nan 8.290 nan 0.000 0.530 64 D N -0.545 119.941 120.400 0.144 0.000 2.218 64 D HA 0.023 4.683 4.640 0.034 0.000 0.204 64 D C 0.646 176.722 176.300 -0.373 0.000 0.976 64 D CA 1.248 55.199 54.000 -0.082 0.000 0.853 64 D CB -0.186 40.590 40.800 -0.041 0.000 0.939 64 D HN 0.513 nan 8.370 nan 0.000 0.481 65 Y N -0.378 120.117 120.300 0.324 0.000 2.477 65 Y HA 0.516 5.087 4.550 0.035 0.000 0.347 65 Y C 0.144 176.252 175.900 0.348 0.000 0.981 65 Y CA -0.965 57.343 58.100 0.347 0.000 1.033 65 Y CB 2.537 41.218 38.460 0.369 0.000 1.245 65 Y HN 0.010 nan 8.280 nan 0.000 0.455 66 S N 1.588 117.538 115.700 0.416 0.000 2.567 66 S HA 0.603 5.094 4.470 0.034 0.000 0.270 66 S C -3.452 171.204 174.600 0.093 0.000 1.152 66 S CA -1.634 56.731 58.200 0.276 0.000 0.835 66 S CB 2.211 65.486 63.200 0.125 0.000 1.115 66 S HN 0.269 nan 8.310 nan 0.000 0.459 67 P HA 0.310 nan 4.420 nan 0.000 0.275 67 P C -0.419 176.720 177.300 -0.268 0.000 1.227 67 P CA -0.151 62.936 63.100 -0.022 0.000 0.781 67 P CB 0.266 32.035 31.700 0.115 0.000 0.906 68 H N -0.355 118.709 119.070 -0.009 0.000 2.893 68 H HA 0.138 4.714 4.556 0.033 0.000 0.270 68 H C 0.599 175.920 175.328 -0.012 0.000 1.095 68 H CA 0.195 56.241 56.048 -0.004 0.000 1.186 68 H CB 0.724 30.472 29.762 -0.024 0.000 1.562 68 H HN 0.467 nan 8.280 nan 0.000 0.536 69 T N -2.389 112.197 114.554 0.054 0.000 2.912 69 T HA 0.257 4.627 4.350 0.034 0.000 0.288 69 T C -2.092 172.639 174.700 0.052 0.000 1.030 69 T CA -2.166 59.956 62.100 0.036 0.000 1.020 69 T CB 2.949 71.815 68.868 -0.004 0.000 1.056 69 T HN -0.281 nan 8.240 nan 0.000 0.480 70 P HA -0.073 nan 4.420 nan 0.000 0.216 70 P C 1.669 179.039 177.300 0.117 0.000 1.153 70 P CA 0.360 63.504 63.100 0.073 0.000 0.858 70 P CB -0.007 31.721 31.700 0.046 0.000 0.789 71 L N -0.309 120.971 121.223 0.094 0.000 2.083 71 L HA -0.032 4.329 4.340 0.034 0.000 0.209 71 L C 2.195 179.202 176.870 0.228 0.000 1.083 71 L CA 2.338 57.268 54.840 0.149 0.000 0.752 71 L CB -1.601 40.500 42.059 0.070 0.000 0.899 71 L HN -0.046 nan 8.230 nan 0.000 0.433 72 G N -0.964 107.921 108.800 0.142 0.000 2.408 72 G HA2 -0.242 3.738 3.960 0.034 0.000 0.217 72 G HA3 -0.242 3.738 3.960 0.034 0.000 0.217 72 G C 1.531 176.597 174.900 0.277 0.000 1.150 72 G CA 0.912 46.123 45.100 0.185 0.000 0.776 72 G HN 0.404 nan 8.290 nan 0.000 0.542 73 M N -0.760 118.959 119.600 0.198 0.000 2.086 73 M HA -0.028 4.472 4.480 0.034 0.000 0.261 73 M C 2.394 178.818 176.300 0.206 0.000 1.067 73 M CA 1.468 56.876 55.300 0.180 0.000 1.116 73 M CB -0.457 32.220 32.600 0.129 0.000 1.348 73 M HN 0.341 nan 8.290 nan 0.000 0.407 74 Y N 0.730 121.111 120.300 0.136 0.000 2.128 74 Y HA -0.315 4.251 4.550 0.027 0.000 0.284 74 Y C 2.176 178.187 175.900 0.185 0.000 1.154 74 Y CA 1.866 60.046 58.100 0.134 0.000 1.149 74 Y CB -0.689 37.844 38.460 0.121 0.000 0.976 74 Y HN 0.195 nan 8.280 nan 0.000 0.505 75 F N 0.811 120.767 119.950 0.012 0.000 2.126 75 F HA -0.211 4.332 4.527 0.027 0.000 0.299 75 F C 2.158 177.974 175.800 0.027 0.000 1.096 75 F CA 2.444 60.424 58.000 -0.034 0.000 1.255 75 F CB -0.954 38.098 39.000 0.086 0.000 0.997 75 F HN 0.014 nan 8.300 nan 0.000 0.479 76 T N -0.068 114.454 114.554 -0.053 0.000 2.788 76 T HA -0.207 4.163 4.350 0.034 0.000 0.268 76 T C 2.144 176.743 174.700 -0.167 0.000 1.044 76 T CA 1.614 63.671 62.100 -0.071 0.000 1.139 76 T CB -1.018 68.003 68.868 0.256 0.000 0.867 76 T HN 0.447 nan 8.240 nan 0.000 0.454 77 C N 1.956 121.176 119.300 -0.134 0.000 2.425 77 C HA -0.097 4.384 4.460 0.034 0.000 0.277 77 C C 3.254 178.119 174.990 -0.208 0.000 1.280 77 C CA 1.388 60.321 59.018 -0.142 0.000 1.744 77 C CB -1.541 26.146 27.740 -0.089 0.000 1.989 77 C HN 0.808 nan 8.230 nan 0.000 0.491 78 T N 0.107 114.471 114.554 -0.317 0.000 2.746 78 T HA -0.189 4.181 4.350 0.034 0.000 0.267 78 T C 1.705 176.299 174.700 -0.177 0.000 1.039 78 T CA 1.620 63.569 62.100 -0.252 0.000 1.142 78 T CB -0.548 68.172 68.868 -0.246 0.000 0.866 78 T HN 0.346 nan 8.240 nan 0.000 0.444 79 L N 0.737 121.806 121.223 -0.256 0.000 2.083 79 L HA 0.194 4.554 4.340 0.034 0.000 0.209 79 L C 2.410 179.157 176.870 -0.205 0.000 1.083 79 L CA 1.337 56.054 54.840 -0.205 0.000 0.752 79 L CB -0.667 41.148 42.059 -0.406 0.000 0.899 79 L HN 0.354 nan 8.230 nan 0.000 0.433 80 I N -1.627 118.812 120.570 -0.217 0.000 2.163 80 I HA -0.303 3.887 4.170 0.034 0.000 0.243 80 I C 2.287 178.321 176.117 -0.138 0.000 1.085 80 I CA 1.401 62.590 61.300 -0.186 0.000 1.347 80 I CB -0.307 37.598 38.000 -0.158 0.000 1.044 80 I HN 0.082 nan 8.210 nan 0.000 0.408 81 V N 0.806 120.647 119.914 -0.123 0.000 2.358 81 V HA -0.235 3.905 4.120 0.034 0.000 0.246 81 V C 2.208 178.248 176.094 -0.091 0.000 1.047 81 V CA 1.576 63.820 62.300 -0.094 0.000 1.035 81 V CB -0.378 31.395 31.823 -0.084 0.000 0.658 81 V HN 0.369 nan 8.190 nan 0.000 0.452 82 L N -0.119 121.039 121.223 -0.108 0.000 2.270 82 L HA 0.125 4.485 4.340 0.034 0.000 0.210 82 L C 2.323 179.140 176.870 -0.088 0.000 1.104 82 L CA 1.247 56.022 54.840 -0.109 0.000 0.804 82 L CB -0.582 41.378 42.059 -0.164 0.000 0.937 82 L HN 0.453 nan 8.230 nan 0.000 0.450 83 G N -0.511 108.232 108.800 -0.096 0.000 2.673 83 G HA2 0.042 4.023 3.960 0.034 0.000 0.208 83 G HA3 0.042 4.023 3.960 0.034 0.000 0.208 83 G C 1.528 176.391 174.900 -0.062 0.000 1.128 83 G CA -0.105 44.943 45.100 -0.087 0.000 0.805 83 G HN 0.130 nan 8.290 nan 0.000 0.526 84 I N 1.553 122.073 120.570 -0.084 0.000 2.226 84 I HA -0.056 4.135 4.170 0.034 0.000 0.245 84 I C 2.971 179.097 176.117 0.016 0.000 1.100 84 I CA 1.171 62.441 61.300 -0.051 0.000 1.374 84 I CB -0.162 37.787 38.000 -0.085 0.000 1.057 84 I HN 0.225 nan 8.210 nan 0.000 0.413 85 G N 0.040 108.835 108.800 -0.008 0.000 2.402 85 G HA2 -0.188 3.792 3.960 0.034 0.000 0.216 85 G HA3 -0.188 3.792 3.960 0.034 0.000 0.216 85 G C 1.653 176.559 174.900 0.010 0.000 1.162 85 G CA 1.222 46.321 45.100 -0.002 0.000 0.777 85 G HN 0.273 nan 8.290 nan 0.000 0.539 86 T N 0.790 115.351 114.554 0.011 0.000 2.708 86 T HA -0.126 4.245 4.350 0.034 0.000 0.266 86 T C 1.957 176.680 174.700 0.037 0.000 1.037 86 T CA 1.099 63.206 62.100 0.011 0.000 1.146 86 T CB -0.308 68.563 68.868 0.004 0.000 0.865 86 T HN 0.204 nan 8.240 nan 0.000 0.435 87 F N 2.029 121.928 119.950 -0.085 0.000 2.134 87 F HA 0.031 4.577 4.527 0.031 0.000 0.299 87 F C 2.461 178.231 175.800 -0.050 0.000 1.097 87 F CA 0.821 58.772 58.000 -0.082 0.000 1.264 87 F CB -0.607 38.323 39.000 -0.117 0.000 1.001 87 F HN 0.137 nan 8.300 nan 0.000 0.479 88 A N -0.373 122.489 122.820 0.070 0.000 1.902 88 A HA -0.154 4.186 4.320 0.034 0.000 0.217 88 A C 2.286 179.825 177.584 -0.075 0.000 1.181 88 A CA 2.061 54.095 52.037 -0.005 0.000 0.623 88 A CB -1.354 17.662 19.000 0.027 0.000 0.818 88 A HN 0.239 nan 8.150 nan 0.000 0.443 89 V N -0.234 119.644 119.914 -0.059 0.000 2.427 89 V HA -0.206 3.934 4.120 0.034 0.000 0.248 89 V C 3.011 179.052 176.094 -0.088 0.000 1.051 89 V CA 1.780 64.046 62.300 -0.057 0.000 1.048 89 V CB -1.213 30.589 31.823 -0.035 0.000 0.666 89 V HN 0.619 nan 8.190 nan 0.000 0.456 90 A N 0.774 123.506 122.820 -0.147 0.000 1.877 90 A HA -0.153 4.187 4.320 0.034 0.000 0.216 90 A C 2.423 179.873 177.584 -0.222 0.000 1.186 90 A CA 2.204 54.130 52.037 -0.185 0.000 0.620 90 A CB -0.779 18.077 19.000 -0.241 0.000 0.822 90 A HN 0.609 nan 8.150 nan 0.000 0.443 91 V N -0.305 119.401 119.914 -0.347 0.000 2.427 91 V HA -0.271 3.869 4.120 0.034 0.000 0.248 91 V C 2.179 178.205 176.094 -0.114 0.000 1.051 91 V CA 2.426 64.565 62.300 -0.268 0.000 1.048 91 V CB -1.323 30.309 31.823 -0.317 0.000 0.666 91 V HN 0.788 nan 8.190 nan 0.000 0.456 92 E N 0.648 120.794 120.200 -0.089 0.000 2.106 92 E HA -0.203 4.167 4.350 0.034 0.000 0.192 92 E C 2.259 178.853 176.600 -0.011 0.000 0.984 92 E CA 1.140 57.516 56.400 -0.041 0.000 0.806 92 E CB -0.434 29.245 29.700 -0.035 0.000 0.750 92 E HN 0.414 nan 8.360 nan 0.000 0.458 93 R N 0.321 120.822 120.500 0.003 0.000 2.092 93 R HA -0.041 4.319 4.340 0.034 0.000 0.231 93 R C 2.381 178.790 176.300 0.181 0.000 1.119 93 R CA 0.934 57.083 56.100 0.082 0.000 0.970 93 R CB -0.952 29.403 30.300 0.092 0.000 0.864 93 R HN 0.310 nan 8.270 nan 0.000 0.440 94 L N 1.207 122.486 121.223 0.094 0.000 2.046 94 L HA -0.097 4.263 4.340 0.034 0.000 0.208 94 L C 2.192 179.139 176.870 0.129 0.000 1.077 94 L CA 1.413 56.322 54.840 0.115 0.000 0.747 94 L CB -0.678 41.384 42.059 0.006 0.000 0.896 94 L HN 0.074 nan 8.230 nan 0.000 0.432 95 L N -0.427 120.828 121.223 0.054 0.000 2.010 95 L HA -0.352 4.008 4.340 0.034 0.000 0.219 95 L C 2.565 179.450 176.870 0.025 0.000 1.077 95 L CA 2.105 56.962 54.840 0.029 0.000 0.773 95 L CB -0.583 41.477 42.059 0.001 0.000 0.892 95 L HN 0.400 nan 8.230 nan 0.000 0.436 96 E N -0.875 119.325 120.200 0.001 0.000 2.085 96 E HA -0.235 4.135 4.350 0.034 0.000 0.194 96 E C 2.037 178.525 176.600 -0.187 0.000 0.994 96 E CA 1.521 57.847 56.400 -0.123 0.000 0.801 96 E CB -0.179 29.390 29.700 -0.220 0.000 0.743 96 E HN 0.421 nan 8.360 nan 0.000 0.453 97 F N 0.421 120.360 119.950 -0.019 0.000 2.234 97 F HA -0.054 4.493 4.527 0.034 0.000 0.296 97 F C 2.039 177.832 175.800 -0.011 0.000 1.089 97 F CA 0.689 58.680 58.000 -0.014 0.000 1.343 97 F CB -0.124 38.867 39.000 -0.015 0.000 1.040 97 F HN -0.055 nan 8.300 nan 0.000 0.498 98 L N -0.524 120.795 121.223 0.160 0.000 2.023 98 L HA -0.062 4.298 4.340 0.034 0.000 0.205 98 L C 1.063 177.957 176.870 0.040 0.000 1.073 98 L CA 0.877 55.767 54.840 0.084 0.000 0.745 98 L CB -0.475 41.622 42.059 0.063 0.000 0.900 98 L HN -0.020 nan 8.230 nan 0.000 0.435 99 I N 0.000 120.580 120.570 0.017 0.000 2.984 99 I HA 0.000 4.190 4.170 0.034 0.000 0.288 99 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 99 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494