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 3oi4_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.596 176.600 -0.006 0.000 0.000 19 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 19 K CB 0.000 32.498 32.500 -0.003 0.000 0.000 20 A N 1.410 124.226 122.820 -0.006 0.000 2.458 20 A HA 0.430 4.750 4.320 -0.000 0.000 0.304 20 A C -1.670 175.908 177.584 -0.011 0.000 1.026 20 A CA -0.803 51.226 52.037 -0.013 0.000 1.021 20 A CB 0.674 19.661 19.000 -0.021 0.000 1.479 20 A HN -0.062 nan 8.150 nan 0.000 0.385 21 K N 2.075 122.471 120.400 -0.006 0.000 2.285 21 K HA 0.351 4.671 4.320 -0.000 0.000 0.286 21 K C 0.664 177.257 176.600 -0.013 0.000 1.072 21 K CA -0.358 55.931 56.287 0.003 0.000 0.913 21 K CB 1.437 33.947 32.500 0.016 0.000 1.067 21 K HN 0.516 nan 8.250 nan 0.000 0.479 22 V N 3.625 123.528 119.914 -0.018 0.000 3.478 22 V HA -0.042 4.078 4.120 -0.000 0.000 0.323 22 V C 1.499 177.558 176.094 -0.059 0.000 1.241 22 V CA 0.598 62.848 62.300 -0.083 0.000 1.274 22 V CB -0.771 30.967 31.823 -0.142 0.000 1.115 22 V HN 0.603 nan 8.190 nan 0.000 0.424 23 K N 1.445 121.858 120.400 0.020 0.000 2.399 23 K HA 0.335 4.655 4.320 -0.000 0.000 0.196 23 K C 1.662 178.299 176.600 0.062 0.000 1.117 23 K CA 1.175 57.517 56.287 0.091 0.000 0.965 23 K CB 0.176 32.755 32.500 0.133 0.000 0.983 23 K HN 0.234 nan 8.250 nan 0.000 0.531 24 A N 0.136 122.968 122.820 0.020 0.000 2.275 24 A HA 0.148 4.468 4.320 -0.000 0.000 0.212 24 A C 1.347 178.917 177.584 -0.023 0.000 1.201 24 A CA 0.574 52.618 52.037 0.012 0.000 0.843 24 A CB -0.468 18.538 19.000 0.010 0.000 0.873 24 A HN 0.322 nan 8.150 nan 0.000 0.492 25 T N 0.408 114.923 114.554 -0.065 0.000 3.055 25 T HA 0.239 4.589 4.350 -0.000 0.000 0.265 25 T C 0.354 174.981 174.700 -0.122 0.000 1.111 25 T CA 0.795 62.832 62.100 -0.105 0.000 1.118 25 T CB -0.357 68.414 68.868 -0.162 0.000 0.909 25 T HN 0.341 nan 8.240 nan 0.000 0.501 26 L N -0.381 120.774 121.223 -0.114 0.000 2.409 26 L HA 0.689 5.029 4.340 -0.000 0.000 0.262 26 L C 0.876 177.772 176.870 0.043 0.000 0.992 26 L CA -1.342 53.432 54.840 -0.110 0.000 0.817 26 L CB 1.824 43.668 42.059 -0.357 0.000 1.350 26 L HN 0.025 nan 8.230 nan 0.000 0.411 27 G N 0.008 108.855 108.800 0.078 0.000 2.735 27 G HA2 0.175 4.135 3.960 -0.000 0.000 0.192 27 G HA3 0.175 4.135 3.960 -0.000 0.000 0.192 27 G C -0.264 174.760 174.900 0.208 0.000 1.547 27 G CA -0.493 44.678 45.100 0.117 0.000 1.080 27 G HN 0.667 nan 8.290 nan 0.000 0.569 28 E N 0.861 121.142 120.200 0.136 0.000 2.168 28 E HA 0.203 4.553 4.350 -0.000 0.000 0.254 28 E C -0.980 175.719 176.600 0.165 0.000 1.228 28 E CA 0.154 56.619 56.400 0.108 0.000 0.956 28 E CB -0.295 29.436 29.700 0.051 0.000 1.031 28 E HN 0.308 nan 8.360 nan 0.000 0.441 29 F N 0.900 120.867 119.950 0.028 0.000 2.529 29 F HA 0.391 4.918 4.527 -0.000 0.000 0.320 29 F C -0.538 175.288 175.800 0.043 0.000 1.118 29 F CA -1.627 56.395 58.000 0.036 0.000 0.915 29 F CB 1.188 40.220 39.000 0.052 0.000 1.161 29 F HN -0.022 nan 8.300 nan 0.000 0.445 30 D N 5.082 125.417 120.400 -0.108 0.000 2.390 30 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 30 D C -0.622 175.578 176.300 -0.167 0.000 1.144 30 D CA -0.115 53.768 54.000 -0.195 0.000 0.880 30 D CB 1.020 41.787 40.800 -0.056 0.000 1.182 30 D HN 0.737 nan 8.370 nan 0.000 0.451 31 L N 2.796 123.863 121.223 -0.260 0.000 2.324 31 L HA 0.753 5.093 4.340 -0.000 0.000 0.274 31 L C 0.395 177.239 176.870 -0.043 0.000 1.012 31 L CA -0.817 53.978 54.840 -0.075 0.000 0.859 31 L CB 1.514 43.506 42.059 -0.112 0.000 1.224 31 L HN 0.496 nan 8.230 nan 0.000 0.429 32 R N 1.095 121.614 120.500 0.032 0.000 1.795 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.028 32 R C -0.455 175.937 176.300 0.153 0.000 0.822 32 R CA 0.473 56.610 56.100 0.063 0.000 3.500 32 R CB -0.730 29.578 30.300 0.013 0.000 0.762 32 R HN 0.762 nan 8.270 nan 0.000 0.576 33 D N 0.858 121.294 120.400 0.060 0.000 2.414 33 D HA 0.065 4.705 4.640 -0.000 0.000 0.242 33 D C -0.524 175.798 176.300 0.036 0.000 1.129 33 D CA 0.309 54.275 54.000 -0.057 0.000 0.885 33 D CB 0.471 41.203 40.800 -0.115 0.000 1.198 33 D HN 0.358 nan 8.370 nan 0.000 0.437 34 Y N 0.898 121.215 120.300 0.028 0.000 2.553 34 Y HA 0.555 5.105 4.550 -0.000 0.000 0.369 34 Y C 0.672 176.591 175.900 0.032 0.000 0.964 34 Y CA -0.736 57.382 58.100 0.029 0.000 1.156 34 Y CB 0.416 38.884 38.460 0.014 0.000 1.218 34 Y HN 0.334 nan 8.280 nan 0.000 0.630 35 R N 0.304 120.795 120.500 -0.015 0.000 2.729 35 R HA 0.034 4.374 4.340 -0.000 0.000 0.215 35 R C 0.365 176.680 176.300 0.025 0.000 0.970 35 R CA 0.138 56.234 56.100 -0.005 0.000 1.196 35 R CB 0.220 30.471 30.300 -0.082 0.000 1.670 35 R HN 0.436 nan 8.270 nan 0.000 0.575 36 N N 2.960 121.685 118.700 0.041 0.000 3.063 36 N HA -0.073 4.667 4.740 -0.000 0.000 0.327 36 N C 1.226 176.775 175.510 0.064 0.000 1.225 36 N CA 0.559 53.645 53.050 0.060 0.000 1.184 36 N CB -0.105 38.445 38.487 0.105 0.000 1.438 36 N HN 0.110 nan 8.380 nan 0.000 0.555 37 V N -1.151 118.791 119.914 0.046 0.000 2.250 37 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 37 V C 1.773 177.874 176.094 0.013 0.000 1.060 37 V CA 1.674 63.997 62.300 0.039 0.000 1.030 37 V CB -0.876 30.964 31.823 0.029 0.000 0.643 37 V HN 0.397 nan 8.190 nan 0.000 0.445 38 E N -0.048 120.148 120.200 -0.006 0.000 2.472 38 E HA -0.039 4.311 4.350 -0.000 0.000 0.200 38 E C 1.993 178.548 176.600 -0.077 0.000 1.046 38 E CA 1.036 57.414 56.400 -0.037 0.000 0.871 38 E CB 0.100 29.781 29.700 -0.033 0.000 0.806 38 E HN 0.651 nan 8.360 nan 0.000 0.533 39 V N 0.414 120.294 119.914 -0.057 0.000 2.521 39 V HA -0.118 4.002 4.120 -0.000 0.000 0.239 39 V C 2.051 178.062 176.094 -0.138 0.000 1.053 39 V CA 0.773 62.994 62.300 -0.132 0.000 1.073 39 V CB -0.141 31.665 31.823 -0.030 0.000 0.746 39 V HN 0.239 nan 8.190 nan 0.000 0.476 40 L N 0.112 121.385 121.223 0.084 0.000 2.072 40 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 40 L C 2.489 179.472 176.870 0.189 0.000 1.079 40 L CA 1.457 56.489 54.840 0.321 0.000 0.752 40 L CB -0.701 41.525 42.059 0.277 0.000 0.906 40 L HN 0.298 nan 8.230 nan 0.000 0.436 41 K N 1.187 121.613 120.400 0.043 0.000 2.366 41 K HA -0.212 4.108 4.320 -0.000 0.000 0.202 41 K C 1.717 178.266 176.600 -0.085 0.000 1.045 41 K CA 1.178 57.463 56.287 -0.003 0.000 0.934 41 K CB -0.251 32.237 32.500 -0.021 0.000 0.746 41 K HN 0.032 nan 8.250 nan 0.000 0.470 42 R N -0.470 119.884 120.500 -0.243 0.000 2.823 42 R HA 0.092 4.432 4.340 -0.000 0.000 0.250 42 R C -0.615 175.269 176.300 -0.694 0.000 1.332 42 R CA 0.079 55.915 56.100 -0.440 0.000 1.259 42 R CB -0.244 29.723 30.300 -0.554 0.000 1.225 42 R HN 0.142 nan 8.270 nan 0.000 0.545 43 F N -0.628 119.289 119.950 -0.055 0.000 2.671 43 F HA 0.232 4.759 4.527 -0.000 0.000 0.384 43 F C -0.227 175.555 175.800 -0.031 0.000 1.351 43 F CA -0.370 57.608 58.000 -0.037 0.000 1.151 43 F CB 1.114 40.100 39.000 -0.023 0.000 1.147 43 F HN 0.002 nan 8.300 nan 0.000 0.513 44 L N -0.224 121.048 121.223 0.083 0.000 3.695 44 L HA 0.173 4.513 4.340 -0.000 0.000 0.349 44 L C 0.782 177.665 176.870 0.021 0.000 1.304 44 L CA 0.045 54.917 54.840 0.052 0.000 1.078 44 L CB -0.035 42.047 42.059 0.038 0.000 1.440 44 L HN 0.226 nan 8.230 nan 0.000 0.620 45 S N -0.814 114.892 115.700 0.011 0.000 3.238 45 S HA -0.284 4.186 4.470 -0.000 0.000 0.635 45 S C 0.623 175.222 174.600 -0.002 0.000 2.771 45 S CA 0.858 59.060 58.200 0.002 0.000 2.973 45 S CB -0.437 62.770 63.200 0.012 0.000 0.332 45 S HN 0.349 nan 8.310 nan 0.000 1.788 46 E N 0.658 120.858 120.200 -0.000 0.000 2.423 46 E HA 0.286 4.636 4.350 -0.000 0.000 0.198 46 E C 0.582 177.186 176.600 0.007 0.000 1.038 46 E CA 0.430 56.830 56.400 -0.000 0.000 1.011 46 E CB 0.324 30.022 29.700 -0.003 0.000 1.118 46 E HN 0.626 nan 8.360 nan 0.000 0.451 47 T N -2.012 112.549 114.554 0.012 0.000 3.147 47 T HA 0.206 4.556 4.350 -0.000 0.000 0.275 47 T C 0.940 175.655 174.700 0.025 0.000 0.879 47 T CA 0.549 62.660 62.100 0.018 0.000 0.863 47 T CB 0.967 69.846 68.868 0.018 0.000 1.236 47 T HN 0.332 nan 8.240 nan 0.000 0.582 48 G N 1.849 110.662 108.800 0.022 0.000 2.380 48 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.197 48 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.197 48 G C -0.057 174.853 174.900 0.016 0.000 1.001 48 G CA -0.634 44.479 45.100 0.022 0.000 0.668 48 G HN 0.349 nan 8.290 nan 0.000 0.483 49 K N 1.221 121.634 120.400 0.022 0.000 2.485 49 K HA 0.221 4.541 4.320 -0.000 0.000 0.277 49 K C 0.349 176.964 176.600 0.024 0.000 0.990 49 K CA -0.113 56.187 56.287 0.022 0.000 0.994 49 K CB 1.036 33.551 32.500 0.024 0.000 0.906 49 K HN 0.148 nan 8.250 nan 0.000 0.488 50 I N 4.434 125.013 120.570 0.015 0.000 2.389 50 I HA 0.030 4.200 4.170 -0.000 0.000 0.295 50 I C 0.816 176.957 176.117 0.040 0.000 1.117 50 I CA -0.377 60.936 61.300 0.023 0.000 1.317 50 I CB -0.884 37.108 38.000 -0.014 0.000 1.431 50 I HN 0.367 nan 8.210 nan 0.000 0.521 51 L N 9.244 130.516 121.223 0.082 0.000 2.578 51 L HA 0.037 4.377 4.340 -0.000 0.000 0.279 51 L C -1.569 175.344 176.870 0.072 0.000 1.227 51 L CA -0.953 53.939 54.840 0.087 0.000 0.900 51 L CB -0.166 41.970 42.059 0.127 0.000 1.144 51 L HN 0.380 nan 8.230 nan 0.000 0.496 52 P HA 0.100 nan 4.420 nan 0.000 0.275 52 P C -0.112 177.217 177.300 0.048 0.000 1.266 52 P CA -0.431 62.690 63.100 0.036 0.000 0.793 52 P CB 0.561 32.278 31.700 0.028 0.000 1.074 53 R N -0.229 120.293 120.500 0.037 0.000 2.285 53 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 53 R C 2.481 178.807 176.300 0.043 0.000 1.068 53 R CA 0.928 57.055 56.100 0.044 0.000 1.004 53 R CB -0.376 29.942 30.300 0.031 0.000 0.873 53 R HN 0.429 nan 8.270 nan 0.000 0.467 54 R N 0.145 120.666 120.500 0.035 0.000 2.070 54 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 54 R C 2.009 178.330 176.300 0.034 0.000 1.138 54 R CA 1.186 57.304 56.100 0.030 0.000 0.936 54 R CB -0.059 30.255 30.300 0.023 0.000 0.839 54 R HN 0.059 nan 8.270 nan 0.000 0.429 55 R N -0.132 120.393 120.500 0.041 0.000 2.127 55 R HA -0.029 4.311 4.340 -0.000 0.000 0.217 55 R C 2.355 178.690 176.300 0.058 0.000 1.074 55 R CA 1.706 57.830 56.100 0.040 0.000 0.991 55 R CB -0.635 29.687 30.300 0.036 0.000 0.895 55 R HN 0.447 nan 8.270 nan 0.000 0.450 56 T N -2.612 112.002 114.554 0.100 0.000 2.814 56 T HA 0.056 4.406 4.350 -0.000 0.000 0.254 56 T C 1.089 175.863 174.700 0.123 0.000 1.037 56 T CA 0.912 63.110 62.100 0.163 0.000 1.143 56 T CB -0.294 68.730 68.868 0.261 0.000 0.866 56 T HN 0.348 nan 8.240 nan 0.000 0.431 57 G N 1.921 110.776 108.800 0.092 0.000 2.502 57 G HA2 0.024 3.984 3.960 -0.000 0.000 0.273 57 G HA3 0.024 3.984 3.960 -0.000 0.000 0.273 57 G C -0.609 174.347 174.900 0.092 0.000 1.021 57 G CA 0.052 45.197 45.100 0.074 0.000 1.333 57 G HN 0.613 nan 8.290 nan 0.000 0.508 58 L N 0.334 121.606 121.223 0.082 0.000 2.211 58 L HA 0.907 5.247 4.340 -0.000 0.000 0.259 58 L C 1.060 177.956 176.870 0.042 0.000 1.031 58 L CA -0.194 54.692 54.840 0.077 0.000 0.877 58 L CB 1.344 43.449 42.059 0.076 0.000 1.457 58 L HN 0.663 nan 8.230 nan 0.000 0.466 59 S N -0.525 115.193 115.700 0.030 0.000 2.645 59 S HA 0.527 4.997 4.470 -0.000 0.000 0.266 59 S C 1.159 175.761 174.600 0.004 0.000 1.258 59 S CA 0.170 58.378 58.200 0.014 0.000 0.990 59 S CB 1.098 64.303 63.200 0.007 0.000 0.967 59 S HN 0.717 nan 8.310 nan 0.000 0.556 60 A N 2.537 125.357 122.820 -0.000 0.000 1.841 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 60 A C 2.178 179.754 177.584 -0.014 0.000 1.199 60 A CA 1.980 54.013 52.037 -0.006 0.000 0.621 60 A CB -1.219 17.778 19.000 -0.005 0.000 0.835 60 A HN 0.958 nan 8.150 nan 0.000 0.445 61 K N -0.207 120.184 120.400 -0.015 0.000 2.063 61 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 61 K C 1.951 178.532 176.600 -0.032 0.000 1.048 61 K CA 1.826 58.100 56.287 -0.022 0.000 0.928 61 K CB -0.208 32.280 32.500 -0.021 0.000 0.713 61 K HN 0.704 nan 8.250 nan 0.000 0.442 62 E N 0.344 120.526 120.200 -0.031 0.000 2.005 62 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 62 E C 2.034 178.598 176.600 -0.061 0.000 1.010 62 E CA 1.406 57.780 56.400 -0.043 0.000 0.825 62 E CB -0.228 29.460 29.700 -0.021 0.000 0.769 62 E HN 0.215 nan 8.360 nan 0.000 0.456 63 Q N 0.887 120.658 119.800 -0.049 0.000 2.522 63 Q HA -0.162 4.178 4.340 -0.000 0.000 0.216 63 Q C 1.583 177.542 176.000 -0.069 0.000 0.986 63 Q CA 1.205 56.968 55.803 -0.067 0.000 0.901 63 Q CB 0.047 28.766 28.738 -0.032 0.000 0.954 63 Q HN 0.138 nan 8.270 nan 0.000 0.502 64 R N -0.699 119.767 120.500 -0.056 0.000 2.023 64 R HA 0.000 4.340 4.340 -0.000 0.000 0.217 64 R C 2.277 178.540 176.300 -0.063 0.000 1.255 64 R CA 1.106 57.176 56.100 -0.051 0.000 0.981 64 R CB -0.773 29.505 30.300 -0.036 0.000 0.853 64 R HN 0.455 nan 8.270 nan 0.000 0.463 65 I N 0.723 121.259 120.570 -0.057 0.000 2.300 65 I HA -0.274 3.896 4.170 -0.000 0.000 0.252 65 I C 2.170 178.243 176.117 -0.073 0.000 1.119 65 I CA 1.480 62.747 61.300 -0.056 0.000 1.384 65 I CB -0.709 37.262 38.000 -0.049 0.000 1.062 65 I HN 0.122 nan 8.210 nan 0.000 0.426 66 L N 1.602 122.759 121.223 -0.111 0.000 1.932 66 L HA -0.147 4.193 4.340 -0.000 0.000 0.217 66 L C 2.724 179.505 176.870 -0.149 0.000 1.077 66 L CA 2.688 57.423 54.840 -0.175 0.000 0.765 66 L CB -1.160 40.705 42.059 -0.323 0.000 0.888 66 L HN 0.312 nan 8.230 nan 0.000 0.433 67 A N -0.932 121.803 122.820 -0.142 0.000 1.958 67 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 67 A C 2.234 179.769 177.584 -0.081 0.000 1.178 67 A CA 2.269 54.241 52.037 -0.107 0.000 0.642 67 A CB -0.675 18.277 19.000 -0.081 0.000 0.816 67 A HN 0.491 nan 8.150 nan 0.000 0.453 68 K N -0.242 120.116 120.400 -0.069 0.000 1.978 68 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 68 K C 2.383 178.944 176.600 -0.065 0.000 1.049 68 K CA 2.184 58.436 56.287 -0.059 0.000 0.939 68 K CB -1.219 31.252 32.500 -0.049 0.000 0.721 68 K HN 0.714 nan 8.250 nan 0.000 0.441 69 T N 0.259 114.783 114.554 -0.050 0.000 2.652 69 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 69 T C 1.928 176.610 174.700 -0.030 0.000 1.039 69 T CA 1.277 63.360 62.100 -0.028 0.000 1.153 69 T CB -0.527 68.375 68.868 0.056 0.000 0.863 69 T HN 0.010 nan 8.240 nan 0.000 0.428 70 I N 2.143 122.688 120.570 -0.042 0.000 2.141 70 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 70 I C 2.641 178.698 176.117 -0.100 0.000 1.035 70 I CA 2.164 63.429 61.300 -0.059 0.000 1.302 70 I CB -0.794 37.151 38.000 -0.092 0.000 1.006 70 I HN 0.429 nan 8.210 nan 0.000 0.413 71 K N 0.130 120.465 120.400 -0.109 0.000 2.001 71 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 71 K C 2.134 178.670 176.600 -0.106 0.000 1.050 71 K CA 1.630 57.841 56.287 -0.126 0.000 0.934 71 K CB -0.269 32.191 32.500 -0.067 0.000 0.718 71 K HN 0.326 nan 8.250 nan 0.000 0.443 72 R N 0.473 120.912 120.500 -0.102 0.000 2.143 72 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 72 R C 2.465 178.728 176.300 -0.062 0.000 1.126 72 R CA 1.791 57.812 56.100 -0.132 0.000 0.927 72 R CB -0.839 29.267 30.300 -0.323 0.000 0.860 72 R HN 0.283 nan 8.270 nan 0.000 0.433 73 A N 1.095 123.907 122.820 -0.013 0.000 1.958 73 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 73 A C 2.165 179.755 177.584 0.010 0.000 1.178 73 A CA 1.846 53.918 52.037 0.058 0.000 0.642 73 A CB -0.527 18.524 19.000 0.086 0.000 0.816 73 A HN 0.293 nan 8.150 nan 0.000 0.453 74 R N -0.787 119.654 120.500 -0.098 0.000 2.092 74 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 74 R C 1.988 178.394 176.300 0.176 0.000 1.119 74 R CA 1.435 57.409 56.100 -0.209 0.000 0.970 74 R CB -0.377 29.373 30.300 -0.916 0.000 0.864 74 R HN 0.628 nan 8.270 nan 0.000 0.440 75 I N 0.676 121.348 120.570 0.170 0.000 2.226 75 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 75 I C 1.088 177.295 176.117 0.150 0.000 1.100 75 I CA 0.850 62.285 61.300 0.224 0.000 1.374 75 I CB -0.122 37.942 38.000 0.107 0.000 1.057 75 I HN 0.133 nan 8.210 nan 0.000 0.413 76 L N 1.326 122.611 121.223 0.104 0.000 2.713 76 L HA 0.130 4.470 4.340 -0.000 0.000 0.245 76 L C 1.625 178.554 176.870 0.099 0.000 1.169 76 L CA 0.811 55.707 54.840 0.094 0.000 0.962 76 L CB -1.844 40.277 42.059 0.104 0.000 1.161 76 L HN 0.511 nan 8.230 nan 0.000 0.427 77 G N -0.209 108.667 108.800 0.126 0.000 2.200 77 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 77 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 77 G C 1.144 176.098 174.900 0.090 0.000 0.993 77 G CA 0.961 46.130 45.100 0.116 0.000 0.701 77 G HN 0.453 nan 8.290 nan 0.000 0.524 78 L N -1.209 120.062 121.223 0.081 0.000 2.013 78 L HA 0.300 4.640 4.340 -0.000 0.000 0.204 78 L C 1.771 178.668 176.870 0.045 0.000 1.081 78 L CA 0.492 55.369 54.840 0.061 0.000 0.751 78 L CB -0.398 41.702 42.059 0.068 0.000 0.901 78 L HN 0.176 nan 8.230 nan 0.000 0.440 79 L N 1.158 122.391 121.223 0.018 0.000 2.319 79 L HA 0.227 4.567 4.340 -0.000 0.000 0.280 79 L C -2.081 174.769 176.870 -0.032 0.000 1.099 79 L CA -1.686 53.139 54.840 -0.025 0.000 0.828 79 L CB 0.674 42.685 42.059 -0.081 0.000 1.150 79 L HN -0.169 nan 8.230 nan 0.000 0.442 80 P HA -0.074 nan 4.420 nan 0.000 0.265 80 P C -0.028 177.276 177.300 0.007 0.000 1.187 80 P CA 0.345 63.478 63.100 0.054 0.000 0.766 80 P CB 0.352 32.078 31.700 0.043 0.000 0.820 81 F N 0.265 120.226 119.950 0.018 0.000 2.743 81 F HA 0.123 4.650 4.527 0.000 0.000 0.297 81 F C 1.364 177.173 175.800 0.015 0.000 1.131 81 F CA 1.086 59.095 58.000 0.016 0.000 1.426 81 F CB 0.585 39.591 39.000 0.011 0.000 1.116 81 F HN 0.268 nan 8.300 nan 0.000 0.583 82 T N -0.890 113.760 114.554 0.160 0.000 2.669 82 T HA 0.378 4.728 4.350 -0.000 0.000 0.305 82 T C -1.998 172.744 174.700 0.071 0.000 1.838 82 T CA -0.767 61.393 62.100 0.100 0.000 0.978 82 T CB 1.209 70.141 68.868 0.106 0.000 1.851 82 T HN 0.226 nan 8.240 nan 0.000 0.503 83 E N 0.666 120.895 120.200 0.049 0.000 2.417 83 E HA 0.559 4.909 4.350 -0.000 0.000 0.280 83 E C -1.788 174.829 176.600 0.028 0.000 1.112 83 E CA -1.272 55.150 56.400 0.037 0.000 0.863 83 E CB 0.862 30.581 29.700 0.030 0.000 1.346 83 E HN 0.203 nan 8.360 nan 0.000 0.443 84 K N 1.041 121.454 120.400 0.022 0.000 2.130 84 K HA 0.394 4.714 4.320 -0.000 0.000 0.268 84 K C -0.256 176.352 176.600 0.013 0.000 0.983 84 K CA -0.990 55.307 56.287 0.017 0.000 0.893 84 K CB 1.194 33.703 32.500 0.015 0.000 1.066 84 K HN 0.533 nan 8.250 nan 0.000 0.450 85 L N 2.179 123.409 121.223 0.011 0.000 2.467 85 L HA 0.133 4.473 4.340 -0.000 0.000 0.270 85 L C -0.773 176.101 176.870 0.006 0.000 1.205 85 L CA 0.134 54.979 54.840 0.008 0.000 0.828 85 L CB 0.777 42.840 42.059 0.008 0.000 1.101 85 L HN 0.287 nan 8.230 nan 0.000 0.479 86 V N 5.707 125.624 119.914 0.004 0.000 2.444 86 V HA 0.581 4.701 4.120 -0.000 0.000 0.294 86 V C -0.101 175.994 176.094 0.002 0.000 1.022 86 V CA -0.867 61.435 62.300 0.003 0.000 0.850 86 V CB 1.033 32.857 31.823 0.003 0.000 0.992 86 V HN 0.816 nan 8.190 nan 0.000 0.426 87 R N 3.204 123.705 120.500 0.002 0.000 1.385 87 R HA -0.097 4.243 4.340 -0.000 0.000 0.414 87 R C -0.986 175.314 176.300 0.001 0.000 1.295 87 R CA 0.210 56.310 56.100 0.001 0.000 0.975 87 R CB -0.105 30.195 30.300 0.000 0.000 3.046 87 R HN 0.766 nan 8.270 nan 0.000 0.499 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543