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 1loj_1_N DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRGK 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 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.511 175.510 0.002 0.000 0.000 10 N CA 0.000 53.051 53.050 0.002 0.000 0.000 10 N CB 0.000 38.489 38.487 0.003 0.000 0.000 11 V N 0.799 120.713 119.914 0.001 0.000 2.435 11 V HA 0.613 4.733 4.120 0.000 0.000 0.290 11 V C 0.422 176.517 176.094 0.002 0.000 1.030 11 V CA -0.478 61.822 62.300 -0.000 0.000 0.881 11 V CB 1.290 33.112 31.823 -0.002 0.000 0.983 11 V HN 0.344 nan 8.190 nan 0.000 0.445 12 Q N 3.882 123.683 119.800 0.002 0.000 2.368 12 Q HA 0.447 4.787 4.340 0.000 0.000 0.237 12 Q C -0.341 175.660 176.000 0.002 0.000 0.987 12 Q CA -0.571 55.236 55.803 0.005 0.000 0.896 12 Q CB 1.184 29.927 28.738 0.010 0.000 1.241 12 Q HN 0.764 nan 8.270 nan 0.000 0.485 13 R N 1.504 122.007 120.500 0.005 0.000 2.738 13 R HA 0.023 4.363 4.340 0.000 0.000 0.268 13 R C -1.663 174.633 176.300 -0.006 0.000 1.062 13 R CA -1.382 54.718 56.100 0.001 0.000 1.158 13 R CB -0.508 29.796 30.300 0.007 0.000 1.046 13 R HN 0.500 nan 8.270 nan 0.000 0.493 14 P HA -0.182 nan 4.420 nan 0.000 0.216 14 P C 1.245 178.508 177.300 -0.062 0.000 1.167 14 P CA 1.509 64.587 63.100 -0.035 0.000 0.914 14 P CB 0.070 31.752 31.700 -0.029 0.000 0.793 15 L N -1.233 119.965 121.223 -0.042 0.000 2.275 15 L HA -0.149 4.191 4.340 0.000 0.000 0.215 15 L C 1.788 178.672 176.870 0.024 0.000 1.119 15 L CA 1.262 56.073 54.840 -0.047 0.000 0.790 15 L CB -0.723 41.357 42.059 0.034 0.000 0.919 15 L HN 0.005 nan 8.230 nan 0.000 0.443 16 D N -0.042 120.384 120.400 0.043 0.000 2.183 16 D HA -0.027 4.613 4.640 0.000 0.000 0.205 16 D C 2.279 178.609 176.300 0.049 0.000 0.962 16 D CA 1.191 55.241 54.000 0.082 0.000 0.849 16 D CB 0.096 40.931 40.800 0.057 0.000 0.978 16 D HN 0.242 nan 8.370 nan 0.000 0.488 17 A N 1.234 124.054 122.820 -0.001 0.000 2.019 17 A HA -0.105 4.215 4.320 0.000 0.000 0.219 17 A C 2.214 179.771 177.584 -0.046 0.000 1.164 17 A CA 0.629 52.657 52.037 -0.015 0.000 0.644 17 A CB -0.764 18.219 19.000 -0.027 0.000 0.805 17 A HN 0.231 nan 8.150 nan 0.000 0.449 18 L N -0.574 120.565 121.223 -0.140 0.000 2.191 18 L HA -0.147 4.193 4.340 0.000 0.000 0.212 18 L C 2.491 179.287 176.870 -0.123 0.000 1.103 18 L CA 1.187 55.843 54.840 -0.306 0.000 0.769 18 L CB -0.573 40.984 42.059 -0.836 0.000 0.908 18 L HN 0.489 nan 8.230 nan 0.000 0.438 19 G N -0.318 108.554 108.800 0.121 0.000 2.462 19 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 19 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 19 G C 1.190 176.183 174.900 0.155 0.000 1.121 19 G CA 0.612 45.899 45.100 0.312 0.000 0.758 19 G HN 0.418 nan 8.290 nan 0.000 0.559 20 N N 0.723 119.469 118.700 0.077 0.000 2.520 20 N HA -0.021 4.719 4.740 0.000 0.000 0.185 20 N C 1.739 177.276 175.510 0.045 0.000 1.068 20 N CA 0.690 53.770 53.050 0.049 0.000 0.911 20 N CB 0.126 38.629 38.487 0.025 0.000 0.961 20 N HN 0.192 nan 8.380 nan 0.000 0.446 21 S N 0.073 115.802 115.700 0.048 0.000 2.540 21 S HA 0.253 4.723 4.470 0.000 0.000 0.218 21 S C 0.720 175.364 174.600 0.072 0.000 0.977 21 S CA -0.379 57.846 58.200 0.042 0.000 0.918 21 S CB 0.545 63.751 63.200 0.010 0.000 0.806 21 S HN 0.199 nan 8.310 nan 0.000 0.496 22 L N 2.713 124.002 121.223 0.112 0.000 2.490 22 L HA 0.080 4.420 4.340 0.000 0.000 0.274 22 L C 0.522 177.433 176.870 0.069 0.000 1.201 22 L CA -0.079 54.829 54.840 0.114 0.000 0.869 22 L CB -0.008 42.122 42.059 0.118 0.000 1.123 22 L HN 0.260 nan 8.230 nan 0.000 0.484 23 N N 0.234 118.969 118.700 0.059 0.000 2.828 23 N HA -0.170 4.571 4.740 0.000 0.000 0.248 23 N C -0.387 175.146 175.510 0.038 0.000 1.044 23 N CA 1.028 54.103 53.050 0.042 0.000 0.851 23 N CB -0.906 37.601 38.487 0.034 0.000 1.136 23 N HN 0.554 nan 8.380 nan 0.000 0.572 24 S N 0.660 116.386 115.700 0.042 0.000 2.593 24 S HA 0.591 5.061 4.470 0.000 0.000 0.297 24 S C -2.233 172.390 174.600 0.038 0.000 1.112 24 S CA -0.912 57.309 58.200 0.036 0.000 1.043 24 S CB 2.665 65.884 63.200 0.033 0.000 1.054 24 S HN 0.026 nan 8.310 nan 0.000 0.516 25 P HA 0.391 nan 4.420 nan 0.000 0.279 25 P C -0.974 176.352 177.300 0.043 0.000 1.239 25 P CA -0.367 62.757 63.100 0.039 0.000 0.789 25 P CB 0.911 32.631 31.700 0.034 0.000 0.933 26 V N 0.331 120.278 119.914 0.054 0.000 3.159 26 V HA 0.608 4.728 4.120 0.000 0.000 0.308 26 V C -0.843 175.301 176.094 0.083 0.000 1.190 26 V CA -1.039 61.299 62.300 0.063 0.000 1.037 26 V CB 2.399 34.258 31.823 0.060 0.000 1.060 26 V HN 0.232 nan 8.190 nan 0.000 0.437 27 I N 3.622 124.256 120.570 0.107 0.000 2.389 27 I HA 0.534 4.704 4.170 0.000 0.000 0.288 27 I C -0.802 175.410 176.117 0.158 0.000 0.999 27 I CA -0.597 60.784 61.300 0.135 0.000 1.129 27 I CB 1.443 39.545 38.000 0.171 0.000 1.288 27 I HN 0.470 nan 8.210 nan 0.000 0.444 28 I N 5.614 126.252 120.570 0.113 0.000 2.378 28 I HA 0.367 4.537 4.170 0.000 0.000 0.291 28 I C 0.096 176.168 176.117 -0.075 0.000 0.992 28 I CA -1.053 60.272 61.300 0.042 0.000 1.154 28 I CB 1.543 39.593 38.000 0.084 0.000 1.315 28 I HN 0.427 nan 8.210 nan 0.000 0.448 29 K N 6.893 127.048 120.400 -0.408 0.000 2.274 29 K HA 0.677 4.997 4.320 0.000 0.000 0.262 29 K C -1.186 175.249 176.600 -0.275 0.000 0.961 29 K CA -0.301 55.686 56.287 -0.500 0.000 0.833 29 K CB 1.028 32.767 32.500 -1.269 0.000 1.102 29 K HN 0.532 nan 8.250 nan 0.000 0.436 30 L N 2.899 124.069 121.223 -0.087 0.000 2.365 30 L HA 0.499 4.839 4.340 0.000 0.000 0.267 30 L C 0.216 177.065 176.870 -0.035 0.000 1.033 30 L CA -1.320 53.503 54.840 -0.028 0.000 0.802 30 L CB 1.208 43.311 42.059 0.074 0.000 1.267 30 L HN 0.524 nan 8.230 nan 0.000 0.457 31 K N 0.589 120.979 120.400 -0.018 0.000 2.416 31 K HA 0.274 4.594 4.320 0.000 0.000 0.283 31 K C 0.687 177.287 176.600 0.000 0.000 1.037 31 K CA 0.813 57.094 56.287 -0.010 0.000 0.995 31 K CB 0.463 32.959 32.500 -0.005 0.000 0.938 31 K HN 0.902 nan 8.250 nan 0.000 0.475 32 G N 2.629 111.428 108.800 -0.002 0.000 2.195 32 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 32 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 32 G C 0.048 174.944 174.900 -0.006 0.000 0.990 32 G CA -0.028 45.072 45.100 0.001 0.000 0.639 32 G HN 0.875 nan 8.290 nan 0.000 0.514 33 D N -1.199 119.191 120.400 -0.016 0.000 3.070 33 D HA -0.156 4.484 4.640 0.000 0.000 0.210 33 D C 0.686 176.959 176.300 -0.045 0.000 1.103 33 D CA 1.493 55.475 54.000 -0.031 0.000 0.980 33 D CB -0.720 40.068 40.800 -0.021 0.000 1.100 33 D HN 0.832 nan 8.370 nan 0.000 0.423 34 R N 1.295 121.783 120.500 -0.021 0.000 2.491 34 R HA 0.255 4.595 4.340 0.000 0.000 0.283 34 R C 0.115 176.357 176.300 -0.096 0.000 1.072 34 R CA 0.303 56.370 56.100 -0.055 0.000 1.048 34 R CB 0.871 31.216 30.300 0.077 0.000 0.983 34 R HN 0.157 nan 8.270 nan 0.000 0.450 35 E N 3.528 123.542 120.200 -0.310 0.000 2.256 35 E HA 0.354 4.704 4.350 0.000 0.000 0.267 35 E C -1.561 174.663 176.600 -0.627 0.000 0.892 35 E CA -0.666 55.578 56.400 -0.261 0.000 0.775 35 E CB 1.015 30.619 29.700 -0.160 0.000 1.207 35 E HN 0.358 nan 8.360 nan 0.000 0.420 36 F N 1.508 121.435 119.950 -0.037 0.000 2.599 36 F HA 0.518 5.045 4.527 0.000 0.000 0.311 36 F C -0.201 175.597 175.800 -0.003 0.000 1.076 36 F CA -0.862 57.127 58.000 -0.017 0.000 0.937 36 F CB 1.873 40.862 39.000 -0.018 0.000 1.282 36 F HN 0.434 nan 8.300 nan 0.000 0.460 37 R N 0.943 121.538 120.500 0.158 0.000 2.725 37 R HA 0.982 5.322 4.340 0.000 0.000 0.277 37 R C -0.918 175.450 176.300 0.112 0.000 0.987 37 R CA -1.070 55.097 56.100 0.111 0.000 0.901 37 R CB 2.341 32.678 30.300 0.061 0.000 1.207 37 R HN 0.927 nan 8.270 nan 0.000 0.463 38 G N 0.615 109.469 108.800 0.089 0.000 2.349 38 G HA2 0.332 4.292 3.960 0.000 0.000 0.294 38 G HA3 0.332 4.292 3.960 0.000 0.000 0.294 38 G C -1.764 173.172 174.900 0.060 0.000 1.380 38 G CA -0.746 44.399 45.100 0.074 0.000 0.811 38 G HN 0.378 nan 8.290 nan 0.000 0.519 39 V N 0.856 120.800 119.914 0.051 0.000 2.432 39 V HA 0.417 4.537 4.120 0.000 0.000 0.275 39 V C 0.295 176.419 176.094 0.051 0.000 1.043 39 V CA -0.532 61.796 62.300 0.046 0.000 0.925 39 V CB 1.191 33.037 31.823 0.038 0.000 0.985 39 V HN 0.713 nan 8.190 nan 0.000 0.466 40 L N 7.152 128.410 121.223 0.058 0.000 2.433 40 L HA 0.314 4.654 4.340 0.000 0.000 0.275 40 L C 1.058 177.977 176.870 0.081 0.000 1.128 40 L CA 0.680 55.566 54.840 0.075 0.000 0.875 40 L CB 0.385 42.495 42.059 0.085 0.000 1.171 40 L HN 0.479 nan 8.230 nan 0.000 0.463 41 K N 2.402 122.846 120.400 0.073 0.000 2.244 41 K HA 0.297 4.617 4.320 0.000 0.000 0.200 41 K C 0.312 176.942 176.600 0.051 0.000 1.052 41 K CA 0.911 57.229 56.287 0.053 0.000 0.980 41 K CB 0.054 32.572 32.500 0.030 0.000 0.838 41 K HN 0.777 nan 8.250 nan 0.000 0.481 42 S N -0.700 115.046 115.700 0.075 0.000 2.636 42 S HA 0.697 5.167 4.470 0.000 0.000 0.266 42 S C -1.110 173.565 174.600 0.125 0.000 1.147 42 S CA -1.093 57.116 58.200 0.015 0.000 0.815 42 S CB 1.081 64.235 63.200 -0.075 0.000 1.119 42 S HN 0.144 nan 8.310 nan 0.000 0.470 43 F N -0.862 119.089 119.950 0.002 0.000 2.773 43 F HA 0.867 5.394 4.527 -0.000 0.000 0.314 43 F C -1.580 174.222 175.800 0.004 0.000 1.160 43 F CA -0.777 57.226 58.000 0.004 0.000 0.920 43 F CB 0.390 39.394 39.000 0.006 0.000 1.323 43 F HN 0.818 nan 8.300 nan 0.000 0.457 44 D N 0.417 120.945 120.400 0.214 0.000 2.714 44 D HA 0.377 5.017 4.640 0.000 0.000 0.278 44 D C 0.198 176.620 176.300 0.202 0.000 1.102 44 D CA -0.624 53.433 54.000 0.095 0.000 1.108 44 D CB 0.635 41.459 40.800 0.042 0.000 1.444 44 D HN 0.452 nan 8.370 nan 0.000 0.568 45 L N -0.518 120.727 121.223 0.037 0.000 2.362 45 L HA 0.007 4.347 4.340 0.000 0.000 0.219 45 L C 1.806 178.667 176.870 -0.016 0.000 1.134 45 L CA 1.565 56.399 54.840 -0.009 0.000 0.807 45 L CB -1.246 40.743 42.059 -0.116 0.000 0.927 45 L HN 0.519 nan 8.230 nan 0.000 0.447 46 H N -2.217 116.892 119.070 0.066 0.000 2.551 46 H HA 0.100 4.656 4.556 0.000 0.000 0.266 46 H C 1.325 176.679 175.328 0.044 0.000 0.977 46 H CA 0.309 56.383 56.048 0.042 0.000 1.163 46 H CB 0.185 29.964 29.762 0.028 0.000 1.381 46 H HN 0.080 nan 8.280 nan 0.000 0.581 47 M N 0.289 120.003 119.600 0.189 0.000 3.011 47 M HA -0.216 4.264 4.480 0.000 0.000 0.216 47 M C -1.067 175.304 176.300 0.119 0.000 0.564 47 M CA -0.116 55.261 55.300 0.129 0.000 0.816 47 M CB -0.708 31.929 32.600 0.062 0.000 2.914 47 M HN 0.233 nan 8.290 nan 0.000 0.348 48 N N 1.761 120.548 118.700 0.145 0.000 2.454 48 N HA 0.501 5.241 4.740 0.000 0.000 0.254 48 N C -0.574 175.003 175.510 0.111 0.000 1.228 48 N CA 0.548 53.651 53.050 0.089 0.000 0.900 48 N CB 0.539 39.077 38.487 0.084 0.000 1.089 48 N HN 0.428 nan 8.380 nan 0.000 0.449 49 L N 0.603 121.862 121.223 0.060 0.000 2.371 49 L HA 0.577 4.917 4.340 0.000 0.000 0.262 49 L C -0.519 176.369 176.870 0.031 0.000 1.006 49 L CA -1.107 53.781 54.840 0.080 0.000 0.818 49 L CB 2.107 44.195 42.059 0.049 0.000 1.354 49 L HN 0.034 nan 8.230 nan 0.000 0.415 50 V N 3.155 123.097 119.914 0.047 0.000 2.448 50 V HA 0.522 4.642 4.120 0.000 0.000 0.295 50 V C -0.299 175.811 176.094 0.027 0.000 1.025 50 V CA -0.369 61.941 62.300 0.017 0.000 0.859 50 V CB 2.061 33.892 31.823 0.013 0.000 0.988 50 V HN 0.465 nan 8.190 nan 0.000 0.431 51 L N 4.270 125.500 121.223 0.011 0.000 2.362 51 L HA 0.632 4.972 4.340 0.000 0.000 0.271 51 L C -0.521 176.365 176.870 0.027 0.000 1.002 51 L CA -0.717 54.139 54.840 0.026 0.000 0.818 51 L CB 2.298 44.374 42.059 0.028 0.000 1.298 51 L HN 0.520 nan 8.230 nan 0.000 0.420 52 N N 0.872 119.592 118.700 0.033 0.000 2.472 52 N HA 0.234 4.974 4.740 0.000 0.000 0.289 52 N C -0.547 174.985 175.510 0.037 0.000 1.156 52 N CA -0.330 52.738 53.050 0.030 0.000 0.940 52 N CB 0.984 39.486 38.487 0.026 0.000 1.200 52 N HN 0.484 nan 8.380 nan 0.000 0.511 53 D N -0.968 119.452 120.400 0.035 0.000 2.701 53 D HA -0.185 4.455 4.640 0.000 0.000 0.235 53 D C -0.605 175.726 176.300 0.051 0.000 1.155 53 D CA 0.641 54.663 54.000 0.037 0.000 0.649 53 D CB -0.984 39.835 40.800 0.032 0.000 1.050 53 D HN 0.581 nan 8.370 nan 0.000 0.425 54 A N 0.986 123.844 122.820 0.064 0.000 2.340 54 A HA 0.506 4.827 4.320 0.000 0.000 0.268 54 A C 0.711 178.361 177.584 0.110 0.000 1.100 54 A CA -0.155 51.943 52.037 0.102 0.000 0.803 54 A CB 0.793 19.865 19.000 0.121 0.000 1.043 54 A HN 0.264 nan 8.150 nan 0.000 0.488 55 E N 1.291 121.564 120.200 0.121 0.000 2.356 55 E HA 0.480 4.830 4.350 0.000 0.000 0.275 55 E C -1.101 175.500 176.600 0.001 0.000 0.904 55 E CA -0.794 55.647 56.400 0.068 0.000 0.757 55 E CB 1.533 31.247 29.700 0.024 0.000 1.232 55 E HN 0.636 nan 8.360 nan 0.000 0.442 56 E N 2.571 122.710 120.200 -0.102 0.000 2.249 56 E HA 0.272 4.622 4.350 0.000 0.000 0.280 56 E C -0.890 175.541 176.600 -0.281 0.000 1.016 56 E CA -0.696 55.459 56.400 -0.408 0.000 0.830 56 E CB 0.833 30.311 29.700 -0.370 0.000 1.081 56 E HN 0.302 nan 8.360 nan 0.000 0.395 57 L N 3.564 124.584 121.223 -0.339 0.000 2.346 57 L HA 0.465 4.805 4.340 0.000 0.000 0.274 57 L C -0.509 176.249 176.870 -0.186 0.000 1.007 57 L CA -0.332 54.391 54.840 -0.195 0.000 0.818 57 L CB 1.548 43.523 42.059 -0.140 0.000 1.284 57 L HN 0.752 nan 8.230 nan 0.000 0.424 58 E N 2.870 123.000 120.200 -0.117 0.000 2.361 58 E HA 0.197 4.547 4.350 0.000 0.000 0.270 58 E C -1.147 175.418 176.600 -0.058 0.000 0.911 58 E CA -0.274 56.072 56.400 -0.090 0.000 0.818 58 E CB 0.727 30.377 29.700 -0.082 0.000 1.332 58 E HN 0.659 nan 8.360 nan 0.000 0.402 59 D N 3.366 123.739 120.400 -0.046 0.000 2.775 59 D HA -0.193 4.447 4.640 0.000 0.000 0.235 59 D C 0.668 176.953 176.300 -0.025 0.000 1.120 59 D CA 1.111 55.094 54.000 -0.029 0.000 0.708 59 D CB -1.160 39.626 40.800 -0.024 0.000 1.084 59 D HN 0.995 nan 8.370 nan 0.000 0.434 60 G N 0.628 109.412 108.800 -0.028 0.000 2.175 60 G HA2 -0.358 3.602 3.960 0.000 0.000 0.265 60 G HA3 -0.358 3.602 3.960 0.000 0.000 0.265 60 G C 0.082 174.968 174.900 -0.024 0.000 0.979 60 G CA 0.985 46.073 45.100 -0.021 0.000 0.663 60 G HN 0.633 nan 8.290 nan 0.000 0.533 61 E N -0.093 120.087 120.200 -0.033 0.000 2.183 61 E HA 0.530 4.880 4.350 0.000 0.000 0.271 61 E C -0.037 176.536 176.600 -0.044 0.000 0.919 61 E CA -0.865 55.516 56.400 -0.032 0.000 0.781 61 E CB 1.689 31.372 29.700 -0.029 0.000 1.140 61 E HN 0.057 nan 8.360 nan 0.000 0.402 62 V N 4.365 124.257 119.914 -0.037 0.000 2.405 62 V HA 0.027 4.147 4.120 0.000 0.000 0.264 62 V C 1.310 177.378 176.094 -0.044 0.000 1.048 62 V CA 0.562 62.836 62.300 -0.044 0.000 0.966 62 V CB 0.684 32.491 31.823 -0.026 0.000 1.015 62 V HN 0.913 nan 8.190 nan 0.000 0.477 63 T N 2.255 116.771 114.554 -0.063 0.000 3.044 63 T HA 0.242 4.592 4.350 0.000 0.000 0.250 63 T C 0.644 175.321 174.700 -0.037 0.000 1.081 63 T CA -0.078 61.992 62.100 -0.051 0.000 1.040 63 T CB 0.267 69.097 68.868 -0.064 0.000 0.962 63 T HN 0.497 nan 8.240 nan 0.000 0.506 64 R N 0.261 120.739 120.500 -0.037 0.000 2.563 64 R HA 0.434 4.774 4.340 0.000 0.000 0.262 64 R C -1.735 174.572 176.300 0.012 0.000 1.128 64 R CA -0.614 55.482 56.100 -0.007 0.000 0.969 64 R CB 1.436 31.738 30.300 0.004 0.000 1.251 64 R HN 0.101 nan 8.270 nan 0.000 0.442 65 R N 4.756 125.268 120.500 0.022 0.000 2.229 65 R HA 0.326 4.666 4.340 0.000 0.000 0.332 65 R C 0.397 176.723 176.300 0.044 0.000 0.989 65 R CA -0.281 55.838 56.100 0.031 0.000 0.842 65 R CB 1.113 31.426 30.300 0.021 0.000 1.119 65 R HN 0.539 nan 8.270 nan 0.000 0.456 66 L N 1.793 123.055 121.223 0.065 0.000 2.609 66 L HA 0.220 4.560 4.340 0.000 0.000 0.230 66 L C 1.354 178.253 176.870 0.048 0.000 1.087 66 L CA 0.522 55.402 54.840 0.067 0.000 0.874 66 L CB 0.162 42.286 42.059 0.108 0.000 1.114 66 L HN 1.045 nan 8.230 nan 0.000 0.488 67 G N 0.428 109.255 108.800 0.045 0.000 2.552 67 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 67 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 67 G C 0.074 174.993 174.900 0.031 0.000 1.174 67 G CA 0.012 45.132 45.100 0.033 0.000 0.955 67 G HN 0.107 nan 8.290 nan 0.000 0.546 68 T N 0.813 115.379 114.554 0.021 0.000 2.799 68 T HA 0.588 4.938 4.350 0.000 0.000 0.286 68 T C -0.327 174.376 174.700 0.006 0.000 0.973 68 T CA 0.444 62.553 62.100 0.014 0.000 1.035 68 T CB 1.730 70.603 68.868 0.009 0.000 0.932 68 T HN 1.466 nan 8.240 nan 0.000 0.469 69 V N 4.882 124.793 119.914 -0.005 0.000 2.876 69 V HA 0.698 4.818 4.120 0.000 0.000 0.312 69 V C -1.298 174.764 176.094 -0.053 0.000 1.085 69 V CA -1.122 61.157 62.300 -0.035 0.000 0.945 69 V CB 2.125 33.911 31.823 -0.062 0.000 1.017 69 V HN 0.834 nan 8.190 nan 0.000 0.428 70 L N 6.553 127.737 121.223 -0.066 0.000 2.305 70 L HA 0.648 4.988 4.340 0.000 0.000 0.284 70 L C -1.028 175.777 176.870 -0.108 0.000 1.013 70 L CA -0.498 54.304 54.840 -0.063 0.000 0.819 70 L CB 1.265 43.300 42.059 -0.040 0.000 1.227 70 L HN 0.657 nan 8.230 nan 0.000 0.417 71 I N 5.053 125.549 120.570 -0.124 0.000 2.354 71 I HA 0.377 4.547 4.170 0.000 0.000 0.292 71 I C 0.126 176.184 176.117 -0.098 0.000 0.989 71 I CA -0.636 60.559 61.300 -0.174 0.000 1.188 71 I CB 1.710 39.561 38.000 -0.249 0.000 1.342 71 I HN 0.599 nan 8.210 nan 0.000 0.457 72 R N 3.927 124.372 120.500 -0.092 0.000 2.401 72 R HA 0.153 4.493 4.340 0.000 0.000 0.299 72 R C 1.307 177.577 176.300 -0.049 0.000 1.064 72 R CA 0.261 56.323 56.100 -0.062 0.000 1.000 72 R CB 0.952 31.211 30.300 -0.067 0.000 0.973 72 R HN 0.889 nan 8.270 nan 0.000 0.438 73 G N 3.070 111.859 108.800 -0.017 0.000 2.462 73 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 73 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 73 G C 0.813 175.711 174.900 -0.003 0.000 1.121 73 G CA 0.873 45.977 45.100 0.006 0.000 0.758 73 G HN 0.889 nan 8.290 nan 0.000 0.559 74 D N 0.526 120.914 120.400 -0.019 0.000 2.378 74 D HA -0.066 4.574 4.640 0.000 0.000 0.222 74 D C 1.597 177.886 176.300 -0.017 0.000 0.980 74 D CA 0.348 54.339 54.000 -0.015 0.000 0.907 74 D CB -0.577 40.208 40.800 -0.025 0.000 0.899 74 D HN 0.260 nan 8.370 nan 0.000 0.527 75 N N 0.120 118.803 118.700 -0.027 0.000 2.422 75 N HA 0.062 4.802 4.740 0.000 0.000 0.181 75 N C 0.498 175.991 175.510 -0.027 0.000 1.080 75 N CA 0.040 53.074 53.050 -0.026 0.000 0.893 75 N CB 0.858 39.323 38.487 -0.037 0.000 0.973 75 N HN 0.320 nan 8.380 nan 0.000 0.456 76 I N 1.236 121.789 120.570 -0.029 0.000 2.496 76 I HA -0.034 4.136 4.170 0.000 0.000 0.285 76 I C 1.413 177.512 176.117 -0.030 0.000 1.080 76 I CA -0.242 61.036 61.300 -0.037 0.000 1.404 76 I CB 1.432 39.417 38.000 -0.025 0.000 1.403 76 I HN -0.217 nan 8.210 nan 0.000 0.539 77 V N 6.491 126.362 119.914 -0.071 0.000 2.490 77 V HA -0.001 4.119 4.120 0.000 0.000 0.238 77 V C -0.200 175.928 176.094 0.058 0.000 1.056 77 V CA 0.824 63.103 62.300 -0.034 0.000 1.075 77 V CB -0.180 31.590 31.823 -0.088 0.000 0.746 77 V HN 0.777 nan 8.190 nan 0.000 0.479 78 Y N -2.055 118.252 120.300 0.013 0.000 2.625 78 Y HA 0.787 5.337 4.550 0.000 0.000 0.338 78 Y C -1.242 174.661 175.900 0.004 0.000 1.123 78 Y CA -2.472 55.630 58.100 0.003 0.000 1.046 78 Y CB 1.132 39.593 38.460 0.002 0.000 1.299 78 Y HN -0.034 nan 8.280 nan 0.000 0.464 79 I N 2.502 123.257 120.570 0.308 0.000 2.439 79 I HA 0.486 4.656 4.170 0.000 0.000 0.285 79 I C -0.637 175.597 176.117 0.195 0.000 1.021 79 I CA -0.650 60.766 61.300 0.193 0.000 1.091 79 I CB 1.975 40.005 38.000 0.051 0.000 1.242 79 I HN 0.713 nan 8.210 nan 0.000 0.439 80 S N 5.756 121.584 115.700 0.214 0.000 2.532 80 S HA 0.575 5.045 4.470 0.000 0.000 0.301 80 S C 0.305 174.940 174.600 0.059 0.000 1.083 80 S CA -0.480 57.775 58.200 0.091 0.000 1.025 80 S CB 2.214 65.445 63.200 0.051 0.000 1.056 80 S HN 0.686 nan 8.310 nan 0.000 0.494 81 R N 2.499 123.011 120.500 0.019 0.000 2.196 81 R HA 0.227 4.567 4.340 0.000 0.000 0.186 81 R C 1.764 178.069 176.300 0.008 0.000 1.163 81 R CA 0.700 56.810 56.100 0.017 0.000 1.146 81 R CB -0.773 29.531 30.300 0.007 0.000 1.113 81 R HN 0.796 nan 8.270 nan 0.000 0.513 82 G N 3.053 111.849 108.800 -0.006 0.000 3.241 82 G HA2 -0.191 3.769 3.960 0.000 0.000 0.199 82 G HA3 -0.191 3.769 3.960 0.000 0.000 0.199 82 G C 0.448 175.342 174.900 -0.011 0.000 1.210 82 G CA 0.403 45.496 45.100 -0.011 0.000 1.182 82 G HN 0.050 nan 8.290 nan 0.000 0.508 83 K N 0.000 120.399 120.400 -0.001 0.000 0.000 83 K HA 0.000 4.320 4.320 0.000 0.000 0.000 83 K CA 0.000 56.287 56.287 0.001 0.000 0.000 83 K CB 0.000 32.508 32.500 0.013 0.000 0.000 83 K HN 0.000 nan 8.250 nan 0.000 0.000