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 2wh3_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 0.000 176.591 176.600 -0.015 0.000 0.000 19 K CA 0.000 56.279 56.287 -0.014 0.000 0.000 19 K CB 0.000 32.490 32.500 -0.016 0.000 0.000 20 A N 2.957 125.763 122.820 -0.023 0.000 2.316 20 A HA 0.588 4.908 4.320 0.000 0.000 0.324 20 A C -0.762 176.802 177.584 -0.034 0.000 1.375 20 A CA -0.513 51.509 52.037 -0.025 0.000 0.882 20 A CB 0.453 19.436 19.000 -0.029 0.000 1.152 20 A HN 0.188 nan 8.150 nan 0.000 0.512 21 K N 1.201 121.587 120.400 -0.023 0.000 2.578 21 K HA -0.042 4.278 4.320 0.000 0.000 0.279 21 K C 0.668 177.239 176.600 -0.050 0.000 0.983 21 K CA 0.357 56.631 56.287 -0.022 0.000 1.078 21 K CB 0.455 32.954 32.500 -0.000 0.000 0.852 21 K HN 0.444 nan 8.250 nan 0.000 0.490 22 V N 3.623 123.489 119.914 -0.081 0.000 3.337 22 V HA -0.046 4.074 4.120 0.000 0.000 0.343 22 V C 1.533 177.555 176.094 -0.121 0.000 1.302 22 V CA 0.286 62.477 62.300 -0.181 0.000 1.268 22 V CB -0.180 31.431 31.823 -0.353 0.000 1.185 22 V HN 0.607 nan 8.190 nan 0.000 0.447 23 K N 2.755 123.155 120.400 -0.000 0.000 2.065 23 K HA 0.248 4.568 4.320 0.000 0.000 0.211 23 K C 1.757 178.414 176.600 0.095 0.000 1.025 23 K CA 1.437 57.781 56.287 0.095 0.000 0.948 23 K CB -0.647 31.906 32.500 0.088 0.000 0.798 23 K HN 0.233 nan 8.250 nan 0.000 0.450 24 A N 0.698 123.551 122.820 0.056 0.000 2.223 24 A HA 0.065 4.385 4.320 0.000 0.000 0.222 24 A C 0.764 178.365 177.584 0.030 0.000 1.317 24 A CA 0.848 52.916 52.037 0.052 0.000 0.985 24 A CB -1.001 18.019 19.000 0.033 0.000 0.858 24 A HN 0.497 nan 8.150 nan 0.000 0.496 25 T N -0.125 114.435 114.554 0.009 0.000 3.086 25 T HA 0.360 4.710 4.350 0.000 0.000 0.250 25 T C 0.274 174.958 174.700 -0.027 0.000 1.074 25 T CA 0.395 62.475 62.100 -0.034 0.000 0.988 25 T CB -0.264 68.545 68.868 -0.098 0.000 0.988 25 T HN 0.360 nan 8.240 nan 0.000 0.530 26 L N 0.119 121.369 121.223 0.045 0.000 2.388 26 L HA 0.683 5.023 4.340 0.000 0.000 0.264 26 L C 0.947 177.932 176.870 0.192 0.000 0.998 26 L CA -1.422 53.471 54.840 0.089 0.000 0.817 26 L CB 1.675 43.762 42.059 0.046 0.000 1.338 26 L HN 0.086 nan 8.230 nan 0.000 0.414 27 G N 0.039 108.941 108.800 0.170 0.000 2.468 27 G HA2 0.108 4.068 3.960 0.000 0.000 0.264 27 G HA3 0.108 4.068 3.960 0.000 0.000 0.264 27 G C 0.063 175.077 174.900 0.191 0.000 1.460 27 G CA -0.450 44.739 45.100 0.147 0.000 1.060 27 G HN 0.751 nan 8.290 nan 0.000 0.543 28 E N 0.576 120.841 120.200 0.108 0.000 3.187 28 E HA 0.079 4.429 4.350 0.000 0.000 0.297 28 E C -0.381 176.259 176.600 0.066 0.000 1.515 28 E CA -0.211 56.219 56.400 0.050 0.000 1.641 28 E CB -0.631 29.081 29.700 0.021 0.000 1.314 28 E HN 0.337 nan 8.360 nan 0.000 0.462 29 F N 0.136 120.100 119.950 0.024 0.000 2.412 29 F HA 0.289 4.816 4.527 0.000 0.000 0.348 29 F C 0.126 175.935 175.800 0.016 0.000 1.102 29 F CA -1.485 56.530 58.000 0.025 0.000 1.196 29 F CB 0.709 39.739 39.000 0.049 0.000 1.144 29 F HN -0.164 nan 8.300 nan 0.000 0.541 30 D N 4.631 124.972 120.400 -0.097 0.000 2.304 30 D HA 0.264 4.904 4.640 0.000 0.000 0.247 30 D C -0.012 176.197 176.300 -0.151 0.000 1.089 30 D CA -0.530 53.344 54.000 -0.209 0.000 0.910 30 D CB 1.135 41.894 40.800 -0.069 0.000 1.199 30 D HN 0.753 nan 8.370 nan 0.000 0.426 31 L N 1.402 122.490 121.223 -0.225 0.000 3.141 31 L HA 0.610 4.950 4.340 0.000 0.000 0.263 31 L C 0.553 177.393 176.870 -0.050 0.000 1.312 31 L CA -0.629 54.164 54.840 -0.079 0.000 1.012 31 L CB 0.311 42.270 42.059 -0.166 0.000 1.408 31 L HN 0.251 nan 8.230 nan 0.000 0.559 32 R N -0.232 120.247 120.500 -0.034 0.000 2.538 32 R HA 0.201 4.541 4.340 0.000 0.000 0.372 32 R C -0.453 175.828 176.300 -0.031 0.000 0.950 32 R CA -0.078 56.015 56.100 -0.012 0.000 1.168 32 R CB 0.448 30.733 30.300 -0.026 0.000 1.542 32 R HN 0.358 nan 8.270 nan 0.000 0.536 33 D N 0.561 120.922 120.400 -0.065 0.000 2.472 33 D HA 0.010 4.650 4.640 0.000 0.000 0.234 33 D C -0.322 175.876 176.300 -0.170 0.000 1.088 33 D CA -0.758 53.114 54.000 -0.212 0.000 0.882 33 D CB 0.395 41.114 40.800 -0.135 0.000 1.037 33 D HN 0.282 nan 8.370 nan 0.000 0.520 34 Y N 2.075 122.380 120.300 0.008 0.000 2.685 34 Y HA 0.340 4.890 4.550 -0.000 0.000 0.365 34 Y C 0.892 176.796 175.900 0.007 0.000 1.113 34 Y CA -0.298 57.802 58.100 -0.000 0.000 1.470 34 Y CB -0.115 38.340 38.460 -0.009 0.000 1.361 34 Y HN 0.225 nan 8.280 nan 0.000 0.490 35 R N -0.908 119.553 120.500 -0.065 0.000 2.676 35 R HA 0.100 4.440 4.340 0.000 0.000 0.241 35 R C 0.178 176.475 176.300 -0.005 0.000 0.964 35 R CA -0.130 55.960 56.100 -0.016 0.000 1.054 35 R CB 0.102 30.348 30.300 -0.090 0.000 1.603 35 R HN 0.186 nan 8.270 nan 0.000 0.577 36 N N 3.187 121.881 118.700 -0.011 0.000 2.747 36 N HA -0.050 4.690 4.740 0.000 0.000 0.252 36 N C 1.698 177.214 175.510 0.010 0.000 1.352 36 N CA 0.425 53.478 53.050 0.005 0.000 0.960 36 N CB 0.050 38.553 38.487 0.027 0.000 1.303 36 N HN 0.123 nan 8.380 nan 0.000 0.518 37 V N -0.802 119.122 119.914 0.018 0.000 2.265 37 V HA -0.413 3.707 4.120 0.000 0.000 0.260 37 V C 1.737 177.838 176.094 0.011 0.000 1.084 37 V CA 1.955 64.268 62.300 0.022 0.000 1.086 37 V CB -0.849 30.988 31.823 0.024 0.000 0.704 37 V HN 0.377 nan 8.190 nan 0.000 0.457 38 E N 0.305 120.503 120.200 -0.003 0.000 2.273 38 E HA -0.139 4.211 4.350 0.000 0.000 0.198 38 E C 2.117 178.691 176.600 -0.045 0.000 1.002 38 E CA 1.584 57.971 56.400 -0.021 0.000 0.828 38 E CB -0.374 29.312 29.700 -0.025 0.000 0.747 38 E HN 0.716 nan 8.360 nan 0.000 0.491 39 V N 1.162 121.047 119.914 -0.049 0.000 2.256 39 V HA -0.204 3.916 4.120 0.000 0.000 0.240 39 V C 2.300 178.418 176.094 0.041 0.000 1.036 39 V CA 1.255 63.488 62.300 -0.112 0.000 1.008 39 V CB -0.552 31.166 31.823 -0.175 0.000 0.648 39 V HN 0.206 nan 8.190 nan 0.000 0.453 40 L N 0.070 121.352 121.223 0.098 0.000 2.042 40 L HA -0.214 4.126 4.340 0.000 0.000 0.210 40 L C 2.583 179.581 176.870 0.212 0.000 1.076 40 L CA 1.796 56.756 54.840 0.200 0.000 0.749 40 L CB -0.794 41.302 42.059 0.061 0.000 0.893 40 L HN 0.307 nan 8.230 nan 0.000 0.432 41 K N 0.743 121.195 120.400 0.087 0.000 2.207 41 K HA -0.270 4.050 4.320 0.000 0.000 0.208 41 K C 2.141 178.764 176.600 0.037 0.000 1.046 41 K CA 1.602 57.918 56.287 0.047 0.000 0.929 41 K CB -0.243 32.265 32.500 0.013 0.000 0.720 41 K HN 0.127 nan 8.250 nan 0.000 0.463 42 R N -1.050 119.458 120.500 0.013 0.000 2.075 42 R HA -0.046 4.294 4.340 0.000 0.000 0.232 42 R C 1.294 177.516 176.300 -0.132 0.000 1.126 42 R CA 1.470 57.494 56.100 -0.126 0.000 0.963 42 R CB -0.231 29.880 30.300 -0.315 0.000 0.858 42 R HN 0.187 nan 8.270 nan 0.000 0.435 43 F N 0.951 120.870 119.950 -0.051 0.000 2.788 43 F HA 0.093 4.620 4.527 0.000 0.000 0.300 43 F C -0.091 175.696 175.800 -0.022 0.000 1.229 43 F CA 0.447 58.431 58.000 -0.027 0.000 1.446 43 F CB -0.060 38.934 39.000 -0.010 0.000 1.118 43 F HN -0.057 nan 8.300 nan 0.000 0.579 44 L N -0.126 121.163 121.223 0.109 0.000 2.372 44 L HA 0.334 4.674 4.340 0.000 0.000 0.273 44 L C 0.690 177.576 176.870 0.027 0.000 0.989 44 L CA -0.871 54.007 54.840 0.063 0.000 0.841 44 L CB 1.338 43.425 42.059 0.048 0.000 1.225 44 L HN 0.035 nan 8.230 nan 0.000 0.414 45 S N 1.591 117.305 115.700 0.023 0.000 2.687 45 S HA 0.014 4.484 4.470 0.000 0.000 0.248 45 S C 0.644 175.250 174.600 0.010 0.000 1.390 45 S CA -0.356 57.850 58.200 0.010 0.000 0.963 45 S CB 0.340 63.548 63.200 0.013 0.000 0.957 45 S HN 0.601 nan 8.310 nan 0.000 0.584 46 E N 0.839 121.043 120.200 0.007 0.000 3.187 46 E HA 0.135 4.485 4.350 0.000 0.000 0.297 46 E C 0.179 176.788 176.600 0.015 0.000 1.515 46 E CA 0.240 56.645 56.400 0.008 0.000 1.641 46 E CB -1.141 28.562 29.700 0.005 0.000 1.314 46 E HN 0.728 nan 8.360 nan 0.000 0.462 47 T N -2.270 112.296 114.554 0.020 0.000 3.310 47 T HA 0.183 4.533 4.350 0.000 0.000 0.266 47 T C 1.088 175.808 174.700 0.034 0.000 0.842 47 T CA -0.047 62.069 62.100 0.027 0.000 0.815 47 T CB 0.675 69.558 68.868 0.026 0.000 1.247 47 T HN 0.313 nan 8.240 nan 0.000 0.697 48 G N 2.420 111.237 108.800 0.027 0.000 2.159 48 G HA2 -0.199 3.761 3.960 0.000 0.000 0.227 48 G HA3 -0.199 3.761 3.960 0.000 0.000 0.227 48 G C -0.159 174.747 174.900 0.009 0.000 0.986 48 G CA -0.342 44.771 45.100 0.022 0.000 0.651 48 G HN 0.351 nan 8.290 nan 0.000 0.523 49 K N 1.066 121.477 120.400 0.018 0.000 2.322 49 K HA 0.295 4.615 4.320 0.000 0.000 0.283 49 K C 1.089 177.701 176.600 0.020 0.000 1.042 49 K CA -0.648 55.648 56.287 0.016 0.000 0.958 49 K CB 0.948 33.461 32.500 0.021 0.000 0.984 49 K HN 0.197 nan 8.250 nan 0.000 0.473 50 I N 4.655 125.230 120.570 0.010 0.000 2.769 50 I HA -0.128 4.042 4.170 0.000 0.000 0.285 50 I C 1.079 177.226 176.117 0.049 0.000 1.173 50 I CA 0.223 61.537 61.300 0.024 0.000 1.389 50 I CB -0.801 37.198 38.000 -0.001 0.000 1.404 50 I HN 0.387 nan 8.210 nan 0.000 0.544 51 L N 9.475 130.749 121.223 0.086 0.000 2.543 51 L HA 0.027 4.367 4.340 0.000 0.000 0.285 51 L C -1.343 175.575 176.870 0.080 0.000 1.236 51 L CA -0.859 54.032 54.840 0.085 0.000 0.871 51 L CB 0.100 42.227 42.059 0.113 0.000 1.121 51 L HN 0.452 nan 8.230 nan 0.000 0.501 52 P HA 0.004 nan 4.420 nan 0.000 0.288 52 P C 0.019 177.356 177.300 0.061 0.000 1.291 52 P CA -0.368 62.761 63.100 0.048 0.000 0.766 52 P CB 0.525 32.246 31.700 0.034 0.000 1.242 53 R N -0.647 119.882 120.500 0.049 0.000 2.280 53 R HA 0.017 4.357 4.340 0.000 0.000 0.207 53 R C 2.031 178.360 176.300 0.048 0.000 1.043 53 R CA 0.723 56.855 56.100 0.053 0.000 1.006 53 R CB -0.196 30.126 30.300 0.038 0.000 0.885 53 R HN 0.334 nan 8.270 nan 0.000 0.467 54 R N -0.391 120.132 120.500 0.038 0.000 2.325 54 R HA 0.105 4.445 4.340 0.000 0.000 0.214 54 R C 0.681 176.997 176.300 0.027 0.000 0.961 54 R CA 0.277 56.394 56.100 0.029 0.000 1.086 54 R CB 0.390 30.703 30.300 0.021 0.000 1.037 54 R HN 0.041 nan 8.270 nan 0.000 0.493 55 R N -1.900 118.624 120.500 0.040 0.000 2.709 55 R HA 0.015 4.355 4.340 0.000 0.000 0.200 55 R C 1.828 178.154 176.300 0.044 0.000 0.974 55 R CA 1.052 57.168 56.100 0.027 0.000 1.416 55 R CB -0.160 30.152 30.300 0.020 0.000 1.709 55 R HN 0.222 nan 8.270 nan 0.000 0.546 56 T N -1.678 112.943 114.554 0.111 0.000 2.851 56 T HA 0.069 4.419 4.350 0.000 0.000 0.262 56 T C 1.415 176.211 174.700 0.160 0.000 1.043 56 T CA 1.308 63.536 62.100 0.213 0.000 1.140 56 T CB -0.145 68.898 68.868 0.291 0.000 0.872 56 T HN 0.379 nan 8.240 nan 0.000 0.446 57 G N 1.366 110.228 108.800 0.104 0.000 2.246 57 G HA2 -0.130 3.830 3.960 0.000 0.000 0.273 57 G HA3 -0.130 3.830 3.960 0.000 0.000 0.273 57 G C -0.255 174.700 174.900 0.091 0.000 1.055 57 G CA 0.289 45.436 45.100 0.078 0.000 0.851 57 G HN 0.600 nan 8.290 nan 0.000 0.500 58 L N -0.124 121.158 121.223 0.098 0.000 2.376 58 L HA 0.848 5.188 4.340 0.000 0.000 0.267 58 L C 1.061 177.958 176.870 0.044 0.000 1.035 58 L CA -0.092 54.796 54.840 0.080 0.000 0.800 58 L CB 1.497 43.609 42.059 0.089 0.000 1.290 58 L HN 0.276 nan 8.230 nan 0.000 0.462 59 S N -0.553 115.162 115.700 0.026 0.000 2.672 59 S HA 0.566 5.036 4.470 0.000 0.000 0.276 59 S C 1.192 175.797 174.600 0.008 0.000 1.207 59 S CA 0.018 58.226 58.200 0.013 0.000 1.002 59 S CB 1.224 64.427 63.200 0.004 0.000 0.998 59 S HN 0.708 nan 8.310 nan 0.000 0.542 60 A N 3.123 125.946 122.820 0.005 0.000 1.859 60 A HA -0.196 4.124 4.320 0.000 0.000 0.218 60 A C 2.113 179.694 177.584 -0.004 0.000 1.209 60 A CA 2.359 54.397 52.037 0.002 0.000 0.639 60 A CB -1.233 17.768 19.000 0.001 0.000 0.835 60 A HN 0.959 nan 8.150 nan 0.000 0.450 61 K N -0.333 120.062 120.400 -0.008 0.000 2.063 61 K HA -0.224 4.096 4.320 0.000 0.000 0.208 61 K C 1.971 178.558 176.600 -0.021 0.000 1.048 61 K CA 1.842 58.120 56.287 -0.015 0.000 0.928 61 K CB -0.211 32.279 32.500 -0.016 0.000 0.713 61 K HN 0.713 nan 8.250 nan 0.000 0.442 62 E N 0.228 120.416 120.200 -0.020 0.000 1.998 62 E HA -0.277 4.073 4.350 0.000 0.000 0.196 62 E C 2.083 178.664 176.600 -0.031 0.000 1.003 62 E CA 1.316 57.697 56.400 -0.030 0.000 0.829 62 E CB -0.278 29.412 29.700 -0.016 0.000 0.777 62 E HN 0.226 nan 8.360 nan 0.000 0.460 63 Q N 1.362 121.155 119.800 -0.011 0.000 2.207 63 Q HA -0.274 4.066 4.340 0.000 0.000 0.215 63 Q C 1.916 177.900 176.000 -0.026 0.000 1.006 63 Q CA 2.020 57.818 55.803 -0.009 0.000 0.903 63 Q CB -0.152 28.593 28.738 0.012 0.000 0.947 63 Q HN 0.180 nan 8.270 nan 0.000 0.414 64 R N -0.637 119.849 120.500 -0.023 0.000 2.057 64 R HA -0.003 4.337 4.340 0.000 0.000 0.229 64 R C 2.511 178.790 176.300 -0.034 0.000 1.136 64 R CA 1.544 57.630 56.100 -0.024 0.000 0.952 64 R CB -0.482 29.808 30.300 -0.017 0.000 0.848 64 R HN 0.371 nan 8.270 nan 0.000 0.430 65 I N 1.330 121.877 120.570 -0.038 0.000 2.335 65 I HA -0.282 3.888 4.170 0.000 0.000 0.251 65 I C 2.364 178.448 176.117 -0.055 0.000 1.129 65 I CA 0.699 61.974 61.300 -0.041 0.000 1.402 65 I CB -0.346 37.627 38.000 -0.045 0.000 1.069 65 I HN 0.139 nan 8.210 nan 0.000 0.424 66 L N 1.573 122.747 121.223 -0.082 0.000 1.925 66 L HA -0.165 4.175 4.340 0.000 0.000 0.215 66 L C 2.703 179.510 176.870 -0.106 0.000 1.082 66 L CA 2.381 57.142 54.840 -0.131 0.000 0.764 66 L CB -1.164 40.771 42.059 -0.207 0.000 0.887 66 L HN 0.184 nan 8.230 nan 0.000 0.432 67 A N -0.640 122.125 122.820 -0.092 0.000 1.929 67 A HA -0.363 3.957 4.320 0.000 0.000 0.221 67 A C 2.235 179.783 177.584 -0.059 0.000 1.211 67 A CA 2.650 54.645 52.037 -0.071 0.000 0.657 67 A CB -0.910 18.061 19.000 -0.049 0.000 0.827 67 A HN 0.549 nan 8.150 nan 0.000 0.462 68 K N -0.522 119.851 120.400 -0.045 0.000 2.286 68 K HA -0.111 4.209 4.320 0.000 0.000 0.203 68 K C 2.047 178.630 176.600 -0.029 0.000 1.045 68 K CA 1.829 58.095 56.287 -0.035 0.000 0.935 68 K CB -0.616 31.869 32.500 -0.025 0.000 0.737 68 K HN 0.844 nan 8.250 nan 0.000 0.460 69 T N -2.261 112.282 114.554 -0.018 0.000 3.044 69 T HA 0.074 4.424 4.350 0.000 0.000 0.255 69 T C 1.641 176.346 174.700 0.009 0.000 1.073 69 T CA 0.063 62.181 62.100 0.030 0.000 1.125 69 T CB -0.012 68.900 68.868 0.074 0.000 0.908 69 T HN -0.115 nan 8.240 nan 0.000 0.480 70 I N 2.114 122.660 120.570 -0.041 0.000 2.315 70 I HA -0.015 4.155 4.170 0.000 0.000 0.248 70 I C 2.338 178.392 176.117 -0.107 0.000 1.117 70 I CA 1.096 62.357 61.300 -0.066 0.000 1.404 70 I CB -1.075 36.873 38.000 -0.087 0.000 1.071 70 I HN 0.319 nan 8.210 nan 0.000 0.419 71 K N 0.496 120.832 120.400 -0.107 0.000 2.147 71 K HA -0.111 4.209 4.320 0.000 0.000 0.205 71 K C 2.291 178.828 176.600 -0.106 0.000 1.049 71 K CA 0.978 57.186 56.287 -0.132 0.000 0.936 71 K CB -0.100 32.349 32.500 -0.086 0.000 0.722 71 K HN 0.277 nan 8.250 nan 0.000 0.446 72 R N 0.409 120.859 120.500 -0.084 0.000 2.066 72 R HA -0.083 4.257 4.340 0.000 0.000 0.232 72 R C 2.430 178.680 176.300 -0.082 0.000 1.131 72 R CA 1.308 57.335 56.100 -0.122 0.000 0.955 72 R CB -0.362 29.825 30.300 -0.188 0.000 0.851 72 R HN 0.177 nan 8.270 nan 0.000 0.432 73 A N 1.284 124.098 122.820 -0.010 0.000 1.902 73 A HA -0.191 4.129 4.320 0.000 0.000 0.217 73 A C 2.081 179.666 177.584 0.002 0.000 1.181 73 A CA 1.331 53.389 52.037 0.035 0.000 0.623 73 A CB -0.430 18.599 19.000 0.048 0.000 0.818 73 A HN 0.235 nan 8.150 nan 0.000 0.443 74 R N -0.580 119.869 120.500 -0.086 0.000 2.139 74 R HA -0.085 4.255 4.340 0.000 0.000 0.243 74 R C 1.792 178.187 176.300 0.158 0.000 1.145 74 R CA 1.576 57.598 56.100 -0.129 0.000 0.976 74 R CB -0.461 29.404 30.300 -0.725 0.000 0.866 74 R HN 0.607 nan 8.270 nan 0.000 0.449 75 I N 0.262 120.886 120.570 0.090 0.000 2.617 75 I HA -0.169 4.001 4.170 0.000 0.000 0.256 75 I C 1.286 177.451 176.117 0.079 0.000 1.167 75 I CA 0.600 61.970 61.300 0.117 0.000 1.469 75 I CB 0.053 38.073 38.000 0.034 0.000 1.098 75 I HN 0.127 nan 8.210 nan 0.000 0.436 76 L N 0.546 121.803 121.223 0.056 0.000 2.611 76 L HA 0.216 4.556 4.340 0.000 0.000 0.229 76 L C 1.718 178.634 176.870 0.076 0.000 1.137 76 L CA 0.899 55.773 54.840 0.056 0.000 0.901 76 L CB -1.159 40.936 42.059 0.061 0.000 1.098 76 L HN 0.470 nan 8.230 nan 0.000 0.456 77 G N 0.034 108.897 108.800 0.106 0.000 2.220 77 G HA2 -0.358 3.602 3.960 0.000 0.000 0.269 77 G HA3 -0.358 3.602 3.960 0.000 0.000 0.269 77 G C 1.263 176.216 174.900 0.089 0.000 0.977 77 G CA 0.824 45.989 45.100 0.109 0.000 0.634 77 G HN 0.388 nan 8.290 nan 0.000 0.539 78 L N -0.565 120.704 121.223 0.077 0.000 1.994 78 L HA 0.173 4.513 4.340 0.000 0.000 0.208 78 L C 1.778 178.679 176.870 0.052 0.000 1.071 78 L CA 1.141 56.019 54.840 0.063 0.000 0.745 78 L CB -0.323 41.778 42.059 0.070 0.000 0.892 78 L HN 0.251 nan 8.230 nan 0.000 0.431 79 L N -1.028 120.218 121.223 0.038 0.000 2.344 79 L HA 0.377 4.717 4.340 0.000 0.000 0.272 79 L C -2.262 174.618 176.870 0.017 0.000 1.035 79 L CA -2.037 52.809 54.840 0.009 0.000 0.807 79 L CB 1.147 43.186 42.059 -0.034 0.000 1.237 79 L HN -0.192 nan 8.230 nan 0.000 0.442 80 P HA 0.294 nan 4.420 nan 0.000 0.279 80 P C -0.407 176.908 177.300 0.025 0.000 1.276 80 P CA -0.300 62.865 63.100 0.108 0.000 0.801 80 P CB 0.795 32.548 31.700 0.088 0.000 1.127 81 F N -1.848 118.110 119.950 0.014 0.000 2.532 81 F HA 0.251 4.778 4.527 -0.000 0.000 0.278 81 F C 0.753 176.560 175.800 0.012 0.000 0.975 81 F CA 0.835 58.842 58.000 0.012 0.000 1.292 81 F CB 0.101 39.106 39.000 0.008 0.000 1.112 81 F HN 0.120 nan 8.300 nan 0.000 0.703 82 T N -0.297 114.392 114.554 0.226 0.000 2.932 82 T HA 0.527 4.877 4.350 0.000 0.000 0.318 82 T C -1.156 173.595 174.700 0.085 0.000 1.265 82 T CA -0.632 61.541 62.100 0.121 0.000 1.036 82 T CB 2.923 71.854 68.868 0.104 0.000 1.209 82 T HN -0.236 nan 8.240 nan 0.000 0.484 83 E N 0.779 121.013 120.200 0.058 0.000 2.449 83 E HA 0.699 5.049 4.350 0.000 0.000 0.254 83 E C -0.926 175.692 176.600 0.031 0.000 0.907 83 E CA -0.946 55.479 56.400 0.042 0.000 0.840 83 E CB 0.874 30.595 29.700 0.035 0.000 1.459 83 E HN 0.138 nan 8.360 nan 0.000 0.407 84 K N 0.720 121.134 120.400 0.023 0.000 2.259 84 K HA 0.399 4.719 4.320 0.000 0.000 0.252 84 K C -0.760 175.849 176.600 0.015 0.000 0.936 84 K CA -1.042 55.256 56.287 0.018 0.000 0.810 84 K CB 1.469 33.978 32.500 0.015 0.000 1.143 84 K HN 0.387 nan 8.250 nan 0.000 0.427 85 L N 2.744 123.975 121.223 0.013 0.000 2.499 85 L HA 0.044 4.384 4.340 0.000 0.000 0.273 85 L C -0.551 176.324 176.870 0.008 0.000 1.195 85 L CA 0.240 55.086 54.840 0.010 0.000 0.882 85 L CB 0.454 42.518 42.059 0.010 0.000 1.133 85 L HN 0.288 nan 8.230 nan 0.000 0.483 86 V N 6.000 125.918 119.914 0.007 0.000 2.743 86 V HA 0.448 4.568 4.120 0.000 0.000 0.301 86 V C -0.144 175.952 176.094 0.004 0.000 1.057 86 V CA -1.080 61.223 62.300 0.005 0.000 1.006 86 V CB 1.281 33.107 31.823 0.004 0.000 1.024 86 V HN 0.942 nan 8.190 nan 0.000 0.473 87 R N 2.198 122.700 120.500 0.003 0.000 2.588 87 R HA -0.209 4.131 4.340 0.000 0.000 0.215 87 R C -0.707 175.594 176.300 0.002 0.000 0.901 87 R CA 0.801 56.902 56.100 0.002 0.000 0.881 87 R CB -1.029 29.272 30.300 0.001 0.000 2.286 87 R HN 0.789 nan 8.270 nan 0.000 0.480 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543