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_I 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 0.000 175.512 175.510 0.003 0.000 0.000 10 N CA 0.000 53.052 53.050 0.003 0.000 0.000 10 N CB 0.000 38.489 38.487 0.004 0.000 0.000 11 V N 1.869 121.785 119.914 0.002 0.000 2.435 11 V HA 0.375 4.495 4.120 -0.000 0.000 0.290 11 V C 0.472 176.568 176.094 0.003 0.000 1.030 11 V CA -0.738 61.562 62.300 0.001 0.000 0.881 11 V CB 1.732 33.554 31.823 -0.001 0.000 0.983 11 V HN 0.473 nan 8.190 nan 0.000 0.445 12 Q N 3.218 123.021 119.800 0.004 0.000 2.373 12 Q HA 0.334 4.674 4.340 -0.000 0.000 0.255 12 Q C -0.010 175.992 176.000 0.004 0.000 0.980 12 Q CA -0.522 55.285 55.803 0.007 0.000 0.882 12 Q CB 0.843 29.587 28.738 0.010 0.000 1.249 12 Q HN 0.486 nan 8.270 nan 0.000 0.438 13 R N 1.960 122.465 120.500 0.008 0.000 2.738 13 R HA 0.015 4.354 4.340 -0.000 0.000 0.268 13 R C -1.638 174.661 176.300 -0.002 0.000 1.062 13 R CA -1.442 54.661 56.100 0.005 0.000 1.158 13 R CB -0.477 29.831 30.300 0.012 0.000 1.046 13 R HN 0.514 nan 8.270 nan 0.000 0.493 14 P HA -0.192 nan 4.420 nan 0.000 0.217 14 P C 1.258 178.525 177.300 -0.054 0.000 1.162 14 P CA 1.509 64.592 63.100 -0.030 0.000 0.901 14 P CB 0.068 31.754 31.700 -0.023 0.000 0.793 15 L N -1.274 119.931 121.223 -0.030 0.000 2.201 15 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 15 L C 1.829 178.715 176.870 0.026 0.000 1.105 15 L CA 1.264 56.084 54.840 -0.033 0.000 0.775 15 L CB -0.700 41.393 42.059 0.058 0.000 0.913 15 L HN -0.013 nan 8.230 nan 0.000 0.440 16 D N -0.137 120.291 120.400 0.047 0.000 2.213 16 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 16 D C 2.246 178.570 176.300 0.041 0.000 0.961 16 D CA 1.168 55.217 54.000 0.081 0.000 0.853 16 D CB 0.146 40.980 40.800 0.056 0.000 0.967 16 D HN 0.242 nan 8.370 nan 0.000 0.496 17 A N 1.334 124.150 122.820 -0.008 0.000 1.877 17 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 17 A C 2.262 179.812 177.584 -0.057 0.000 1.186 17 A CA 0.760 52.783 52.037 -0.023 0.000 0.620 17 A CB -0.915 18.065 19.000 -0.033 0.000 0.822 17 A HN 0.244 nan 8.150 nan 0.000 0.443 18 L N -0.455 120.675 121.223 -0.155 0.000 2.137 18 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 18 L C 2.530 179.295 176.870 -0.176 0.000 1.085 18 L CA 1.486 56.141 54.840 -0.308 0.000 0.760 18 L CB -0.698 40.905 42.059 -0.760 0.000 0.893 18 L HN 0.513 nan 8.230 nan 0.000 0.434 19 G N -0.588 108.234 108.800 0.037 0.000 2.450 19 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 19 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 19 G C 1.191 176.170 174.900 0.131 0.000 1.130 19 G CA 1.090 46.349 45.100 0.265 0.000 0.760 19 G HN 0.562 nan 8.290 nan 0.000 0.557 20 N N 0.322 119.057 118.700 0.059 0.000 2.364 20 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 20 N C 1.733 177.264 175.510 0.035 0.000 1.022 20 N CA 0.825 53.898 53.050 0.039 0.000 0.883 20 N CB 0.017 38.514 38.487 0.017 0.000 0.965 20 N HN 0.200 nan 8.380 nan 0.000 0.438 21 S N 0.473 116.190 115.700 0.028 0.000 2.575 21 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 21 S C 0.463 175.097 174.600 0.055 0.000 0.966 21 S CA -0.138 58.078 58.200 0.027 0.000 0.911 21 S CB 0.077 63.277 63.200 -0.001 0.000 0.780 21 S HN 0.212 nan 8.310 nan 0.000 0.514 22 L N 2.490 123.767 121.223 0.090 0.000 2.499 22 L HA 0.091 4.430 4.340 -0.000 0.000 0.273 22 L C 0.608 177.515 176.870 0.061 0.000 1.195 22 L CA 0.246 55.145 54.840 0.099 0.000 0.882 22 L CB -0.237 41.890 42.059 0.113 0.000 1.133 22 L HN 0.386 nan 8.230 nan 0.000 0.483 23 N N 0.263 118.995 118.700 0.054 0.000 2.829 23 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 23 N C -0.720 174.810 175.510 0.034 0.000 1.090 23 N CA 0.474 53.547 53.050 0.038 0.000 0.781 23 N CB -0.636 37.870 38.487 0.032 0.000 1.124 23 N HN 0.580 nan 8.380 nan 0.000 0.559 24 S N 0.137 115.859 115.700 0.036 0.000 2.566 24 S HA 0.570 5.039 4.470 -0.000 0.000 0.298 24 S C -2.486 172.133 174.600 0.033 0.000 1.083 24 S CA -1.035 57.184 58.200 0.031 0.000 0.978 24 S CB 2.414 65.630 63.200 0.027 0.000 1.073 24 S HN -0.021 nan 8.310 nan 0.000 0.491 25 P HA 0.311 nan 4.420 nan 0.000 0.276 25 P C -0.827 176.495 177.300 0.037 0.000 1.230 25 P CA -0.248 62.873 63.100 0.034 0.000 0.776 25 P CB 0.707 32.426 31.700 0.031 0.000 0.888 26 V N 1.198 121.139 119.914 0.045 0.000 3.130 26 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 26 V C -0.536 175.599 176.094 0.068 0.000 1.158 26 V CA -1.206 61.124 62.300 0.051 0.000 1.029 26 V CB 2.268 34.116 31.823 0.042 0.000 1.057 26 V HN 0.311 nan 8.190 nan 0.000 0.436 27 I N 2.082 122.703 120.570 0.084 0.000 2.466 27 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 27 I C -1.115 175.057 176.117 0.092 0.000 1.026 27 I CA -0.435 60.925 61.300 0.100 0.000 1.078 27 I CB 1.986 40.060 38.000 0.123 0.000 1.249 27 I HN 0.513 nan 8.210 nan 0.000 0.429 28 I N 6.338 126.949 120.570 0.068 0.000 2.406 28 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 28 I C -0.171 175.887 176.117 -0.099 0.000 0.999 28 I CA -0.639 60.653 61.300 -0.012 0.000 1.124 28 I CB 1.597 39.610 38.000 0.022 0.000 1.289 28 I HN 0.373 nan 8.210 nan 0.000 0.441 29 K N 7.456 127.600 120.400 -0.427 0.000 2.213 29 K HA 0.588 4.907 4.320 -0.000 0.000 0.270 29 K C -1.161 175.285 176.600 -0.258 0.000 1.002 29 K CA -0.443 55.568 56.287 -0.460 0.000 0.868 29 K CB 1.134 32.994 32.500 -1.065 0.000 1.093 29 K HN 0.595 nan 8.250 nan 0.000 0.454 30 L N 3.018 124.196 121.223 -0.075 0.000 2.358 30 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 30 L C 0.800 177.656 176.870 -0.023 0.000 1.032 30 L CA -1.071 53.757 54.840 -0.020 0.000 0.805 30 L CB 1.106 43.213 42.059 0.081 0.000 1.253 30 L HN 0.436 nan 8.230 nan 0.000 0.452 31 K N 0.485 120.879 120.400 -0.010 0.000 2.319 31 K HA 0.232 4.552 4.320 -0.000 0.000 0.265 31 K C 0.824 177.428 176.600 0.008 0.000 1.000 31 K CA 0.635 56.921 56.287 -0.002 0.000 0.943 31 K CB 0.367 32.868 32.500 0.002 0.000 0.950 31 K HN 0.912 nan 8.250 nan 0.000 0.485 32 G N 1.552 110.356 108.800 0.006 0.000 2.157 32 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 32 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 32 G C 0.216 175.118 174.900 0.003 0.000 0.979 32 G CA 0.296 45.401 45.100 0.008 0.000 0.650 32 G HN 0.914 nan 8.290 nan 0.000 0.529 33 D N -1.502 118.895 120.400 -0.004 0.000 2.978 33 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 33 D C 0.947 177.227 176.300 -0.035 0.000 1.093 33 D CA 1.824 55.813 54.000 -0.018 0.000 1.006 33 D CB -0.486 40.306 40.800 -0.013 0.000 1.116 33 D HN 0.911 nan 8.370 nan 0.000 0.419 34 R N 1.364 121.854 120.500 -0.017 0.000 2.698 34 R HA 0.163 4.503 4.340 -0.000 0.000 0.266 34 R C 0.140 176.393 176.300 -0.079 0.000 1.026 34 R CA 0.665 56.732 56.100 -0.056 0.000 1.102 34 R CB 0.626 30.964 30.300 0.063 0.000 0.978 34 R HN 0.143 nan 8.270 nan 0.000 0.436 35 E N 2.939 122.976 120.200 -0.273 0.000 2.293 35 E HA 0.348 4.698 4.350 -0.000 0.000 0.270 35 E C -1.589 174.726 176.600 -0.476 0.000 0.879 35 E CA -0.714 55.566 56.400 -0.199 0.000 0.756 35 E CB 0.931 30.553 29.700 -0.130 0.000 1.208 35 E HN 0.367 nan 8.360 nan 0.000 0.428 36 F N 1.425 121.347 119.950 -0.047 0.000 2.588 36 F HA 0.598 5.125 4.527 -0.000 0.000 0.314 36 F C -0.033 175.758 175.800 -0.015 0.000 1.069 36 F CA -0.798 57.186 58.000 -0.026 0.000 0.931 36 F CB 2.038 41.023 39.000 -0.025 0.000 1.260 36 F HN 0.278 nan 8.300 nan 0.000 0.465 37 R N 0.669 121.274 120.500 0.174 0.000 2.673 37 R HA 0.864 5.204 4.340 -0.000 0.000 0.281 37 R C -0.603 175.761 176.300 0.106 0.000 0.991 37 R CA -1.235 54.931 56.100 0.110 0.000 0.896 37 R CB 2.495 32.832 30.300 0.061 0.000 1.201 37 R HN 0.939 nan 8.270 nan 0.000 0.457 38 G N 0.335 109.183 108.800 0.080 0.000 2.342 38 G HA2 0.288 4.248 3.960 -0.000 0.000 0.297 38 G HA3 0.288 4.248 3.960 -0.000 0.000 0.297 38 G C -1.794 173.136 174.900 0.051 0.000 1.313 38 G CA -0.658 44.481 45.100 0.065 0.000 0.830 38 G HN 0.284 nan 8.290 nan 0.000 0.506 39 V N 0.849 120.789 119.914 0.044 0.000 2.383 39 V HA 0.434 4.554 4.120 -0.000 0.000 0.275 39 V C 0.222 176.342 176.094 0.043 0.000 1.036 39 V CA -0.550 61.774 62.300 0.040 0.000 0.889 39 V CB 1.203 33.046 31.823 0.034 0.000 0.985 39 V HN 0.699 nan 8.190 nan 0.000 0.459 40 L N 7.268 128.521 121.223 0.049 0.000 2.433 40 L HA 0.289 4.628 4.340 -0.000 0.000 0.275 40 L C 1.112 178.026 176.870 0.074 0.000 1.128 40 L CA 0.736 55.615 54.840 0.065 0.000 0.875 40 L CB 0.353 42.455 42.059 0.071 0.000 1.171 40 L HN 0.499 nan 8.230 nan 0.000 0.463 41 K N 2.380 122.822 120.400 0.069 0.000 2.335 41 K HA 0.291 4.611 4.320 -0.000 0.000 0.195 41 K C 0.235 176.868 176.600 0.056 0.000 1.058 41 K CA 0.807 57.126 56.287 0.053 0.000 0.988 41 K CB 0.212 32.729 32.500 0.029 0.000 0.880 41 K HN 0.768 nan 8.250 nan 0.000 0.513 42 S N -0.543 115.208 115.700 0.086 0.000 2.643 42 S HA 0.655 5.125 4.470 -0.000 0.000 0.266 42 S C -1.213 173.475 174.600 0.147 0.000 1.130 42 S CA -1.082 57.138 58.200 0.034 0.000 0.817 42 S CB 0.912 64.071 63.200 -0.069 0.000 1.107 42 S HN 0.132 nan 8.310 nan 0.000 0.471 43 F N -0.918 119.024 119.950 -0.013 0.000 2.817 43 F HA 0.877 5.404 4.527 -0.000 0.000 0.317 43 F C -1.642 174.145 175.800 -0.021 0.000 1.168 43 F CA -0.708 57.285 58.000 -0.013 0.000 0.911 43 F CB 0.208 39.203 39.000 -0.009 0.000 1.337 43 F HN 0.842 nan 8.300 nan 0.000 0.464 44 D N 0.052 120.534 120.400 0.137 0.000 2.732 44 D HA 0.364 5.004 4.640 -0.000 0.000 0.292 44 D C 0.228 176.606 176.300 0.130 0.000 1.135 44 D CA -0.638 53.364 54.000 0.003 0.000 1.071 44 D CB 0.578 41.340 40.800 -0.064 0.000 1.457 44 D HN 0.427 nan 8.370 nan 0.000 0.547 45 L N -0.260 120.942 121.223 -0.036 0.000 2.353 45 L HA -0.041 4.299 4.340 -0.000 0.000 0.220 45 L C 1.630 178.502 176.870 0.003 0.000 1.133 45 L CA 1.617 56.437 54.840 -0.033 0.000 0.798 45 L CB -1.701 40.277 42.059 -0.134 0.000 0.922 45 L HN 0.546 nan 8.230 nan 0.000 0.445 46 H N -2.144 116.965 119.070 0.066 0.000 2.539 46 H HA 0.105 4.661 4.556 -0.000 0.000 0.267 46 H C 1.300 176.656 175.328 0.047 0.000 0.982 46 H CA 0.050 56.124 56.048 0.043 0.000 1.146 46 H CB 0.204 29.983 29.762 0.027 0.000 1.382 46 H HN 0.082 nan 8.280 nan 0.000 0.577 47 M N 0.580 120.289 119.600 0.181 0.000 2.939 47 M HA -0.222 4.258 4.480 -0.000 0.000 0.202 47 M C -1.087 175.282 176.300 0.115 0.000 0.592 47 M CA -0.049 55.327 55.300 0.126 0.000 0.749 47 M CB -0.685 31.953 32.600 0.062 0.000 2.692 47 M HN 0.256 nan 8.290 nan 0.000 0.382 48 N N 1.945 120.729 118.700 0.140 0.000 2.479 48 N HA 0.640 5.380 4.740 -0.000 0.000 0.257 48 N C -0.413 175.159 175.510 0.104 0.000 1.232 48 N CA 0.409 53.514 53.050 0.091 0.000 0.920 48 N CB 0.685 39.226 38.487 0.090 0.000 1.105 48 N HN 0.445 nan 8.380 nan 0.000 0.444 49 L N -2.121 119.135 121.223 0.054 0.000 2.469 49 L HA 0.671 5.011 4.340 -0.000 0.000 0.256 49 L C -0.900 175.982 176.870 0.021 0.000 1.006 49 L CA -1.083 53.801 54.840 0.075 0.000 0.832 49 L CB 1.225 43.333 42.059 0.081 0.000 1.421 49 L HN 0.079 nan 8.230 nan 0.000 0.410 50 V N 2.651 122.586 119.914 0.036 0.000 2.417 50 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 50 V C -0.198 175.908 176.094 0.020 0.000 1.024 50 V CA -0.316 61.990 62.300 0.012 0.000 0.861 50 V CB 1.482 33.311 31.823 0.010 0.000 0.985 50 V HN 0.641 nan 8.190 nan 0.000 0.436 51 L N 4.742 125.967 121.223 0.003 0.000 2.346 51 L HA 0.566 4.906 4.340 -0.000 0.000 0.276 51 L C -0.032 176.851 176.870 0.021 0.000 1.006 51 L CA -0.425 54.425 54.840 0.017 0.000 0.817 51 L CB 2.062 44.129 42.059 0.012 0.000 1.272 51 L HN 0.608 nan 8.230 nan 0.000 0.421 52 N N 1.304 120.021 118.700 0.028 0.000 2.489 52 N HA 0.160 4.900 4.740 -0.000 0.000 0.284 52 N C -0.813 174.717 175.510 0.034 0.000 1.158 52 N CA -0.748 52.318 53.050 0.027 0.000 0.965 52 N CB 0.911 39.413 38.487 0.024 0.000 1.195 52 N HN 0.610 nan 8.380 nan 0.000 0.506 53 D N -0.168 120.251 120.400 0.032 0.000 2.686 53 D HA -0.190 4.449 4.640 -0.000 0.000 0.235 53 D C -0.493 175.836 176.300 0.049 0.000 1.160 53 D CA 0.464 54.486 54.000 0.036 0.000 0.645 53 D CB -0.989 39.830 40.800 0.030 0.000 1.039 53 D HN 0.524 nan 8.370 nan 0.000 0.423 54 A N 1.027 123.885 122.820 0.063 0.000 2.322 54 A HA 0.522 4.842 4.320 -0.000 0.000 0.269 54 A C 0.630 178.279 177.584 0.108 0.000 1.094 54 A CA -0.200 51.898 52.037 0.102 0.000 0.807 54 A CB 0.823 19.899 19.000 0.127 0.000 1.047 54 A HN 0.255 nan 8.150 nan 0.000 0.487 55 E N 1.221 121.494 120.200 0.122 0.000 2.321 55 E HA 0.399 4.749 4.350 -0.000 0.000 0.281 55 E C -1.128 175.461 176.600 -0.018 0.000 0.910 55 E CA -0.709 55.727 56.400 0.059 0.000 0.770 55 E CB 1.441 31.154 29.700 0.021 0.000 1.225 55 E HN 0.677 nan 8.360 nan 0.000 0.417 56 E N 2.608 122.723 120.200 -0.142 0.000 2.331 56 E HA 0.321 4.671 4.350 -0.000 0.000 0.272 56 E C -1.176 175.253 176.600 -0.285 0.000 1.036 56 E CA -0.544 55.577 56.400 -0.466 0.000 0.864 56 E CB 0.726 30.139 29.700 -0.479 0.000 1.035 56 E HN 0.323 nan 8.360 nan 0.000 0.408 57 L N 3.199 124.233 121.223 -0.316 0.000 2.341 57 L HA 0.482 4.821 4.340 -0.000 0.000 0.267 57 L C -0.836 175.937 176.870 -0.161 0.000 1.009 57 L CA -0.510 54.224 54.840 -0.177 0.000 0.819 57 L CB 2.015 44.002 42.059 -0.119 0.000 1.323 57 L HN 0.596 nan 8.230 nan 0.000 0.425 58 E N 0.060 120.199 120.200 -0.102 0.000 2.263 58 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 58 E C -1.089 175.481 176.600 -0.050 0.000 0.884 58 E CA -0.333 56.021 56.400 -0.077 0.000 0.766 58 E CB 0.999 30.657 29.700 -0.069 0.000 1.196 58 E HN 0.607 nan 8.360 nan 0.000 0.416 59 D N 3.295 123.672 120.400 -0.038 0.000 2.860 59 D HA -0.236 4.404 4.640 -0.000 0.000 0.229 59 D C 0.578 176.866 176.300 -0.020 0.000 1.169 59 D CA 1.680 55.667 54.000 -0.023 0.000 0.737 59 D CB -1.004 39.784 40.800 -0.019 0.000 1.080 59 D HN 0.878 nan 8.370 nan 0.000 0.424 60 G N -0.570 108.215 108.800 -0.025 0.000 2.142 60 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.225 60 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.225 60 G C -0.261 174.626 174.900 -0.022 0.000 1.015 60 G CA 0.130 45.219 45.100 -0.019 0.000 0.716 60 G HN 0.486 nan 8.290 nan 0.000 0.508 61 E N -0.691 119.489 120.200 -0.033 0.000 2.278 61 E HA 0.441 4.790 4.350 -0.000 0.000 0.272 61 E C 0.054 176.628 176.600 -0.043 0.000 0.890 61 E CA -1.152 55.230 56.400 -0.030 0.000 0.770 61 E CB 2.593 32.278 29.700 -0.025 0.000 1.212 61 E HN 0.149 nan 8.360 nan 0.000 0.415 62 V N 2.776 122.668 119.914 -0.037 0.000 2.506 62 V HA -0.087 4.033 4.120 -0.000 0.000 0.296 62 V C 1.382 177.449 176.094 -0.045 0.000 1.004 62 V CA 1.580 63.854 62.300 -0.043 0.000 1.150 62 V CB -0.017 31.792 31.823 -0.025 0.000 0.911 62 V HN 0.963 nan 8.190 nan 0.000 0.476 63 T N 2.703 117.219 114.554 -0.065 0.000 3.092 63 T HA 0.380 4.730 4.350 -0.000 0.000 0.258 63 T C 0.378 175.050 174.700 -0.047 0.000 1.031 63 T CA -0.326 61.741 62.100 -0.056 0.000 0.925 63 T CB 0.112 68.938 68.868 -0.070 0.000 1.036 63 T HN 0.601 nan 8.240 nan 0.000 0.544 64 R N 0.079 120.554 120.500 -0.042 0.000 3.329 64 R HA 0.342 4.682 4.340 -0.000 0.000 0.251 64 R C -1.734 174.565 176.300 -0.001 0.000 1.023 64 R CA -0.653 55.436 56.100 -0.018 0.000 1.009 64 R CB 1.002 31.291 30.300 -0.019 0.000 1.250 64 R HN 0.049 nan 8.270 nan 0.000 0.518 65 R N 3.939 124.448 120.500 0.015 0.000 2.445 65 R HA 0.438 4.778 4.340 -0.000 0.000 0.308 65 R C 0.013 176.339 176.300 0.042 0.000 0.961 65 R CA -0.683 55.433 56.100 0.028 0.000 0.862 65 R CB 1.407 31.719 30.300 0.020 0.000 1.144 65 R HN 0.439 nan 8.270 nan 0.000 0.447 66 L N 0.735 121.994 121.223 0.061 0.000 2.878 66 L HA 0.219 4.559 4.340 -0.000 0.000 0.253 66 L C 1.233 178.132 176.870 0.048 0.000 1.135 66 L CA 0.794 55.673 54.840 0.065 0.000 0.943 66 L CB -0.648 41.475 42.059 0.106 0.000 1.307 66 L HN 0.973 nan 8.230 nan 0.000 0.545 67 G N 0.926 109.753 108.800 0.044 0.000 2.509 67 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.259 67 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.259 67 G C 0.092 175.012 174.900 0.032 0.000 1.169 67 G CA 0.049 45.168 45.100 0.033 0.000 0.953 67 G HN 0.129 nan 8.290 nan 0.000 0.563 68 T N 0.746 115.313 114.554 0.022 0.000 2.814 68 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 68 T C -0.035 174.669 174.700 0.008 0.000 0.956 68 T CA 0.593 62.702 62.100 0.015 0.000 1.123 68 T CB 1.417 70.290 68.868 0.009 0.000 0.902 68 T HN 1.500 nan 8.240 nan 0.000 0.528 69 V N 5.005 124.916 119.914 -0.004 0.000 2.876 69 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 69 V C -1.465 174.597 176.094 -0.053 0.000 1.085 69 V CA -1.142 61.140 62.300 -0.030 0.000 0.945 69 V CB 2.109 33.904 31.823 -0.048 0.000 1.017 69 V HN 0.708 nan 8.190 nan 0.000 0.428 70 L N 7.189 128.376 121.223 -0.060 0.000 2.280 70 L HA 0.658 4.997 4.340 -0.000 0.000 0.287 70 L C -0.717 176.093 176.870 -0.101 0.000 1.023 70 L CA 0.147 54.952 54.840 -0.058 0.000 0.819 70 L CB 0.980 43.020 42.059 -0.033 0.000 1.212 70 L HN 0.596 nan 8.230 nan 0.000 0.420 71 I N 5.009 125.506 120.570 -0.122 0.000 2.336 71 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 71 I C 0.325 176.388 176.117 -0.091 0.000 0.991 71 I CA -0.703 60.492 61.300 -0.174 0.000 1.227 71 I CB 1.308 39.150 38.000 -0.264 0.000 1.366 71 I HN 0.604 nan 8.210 nan 0.000 0.466 72 R N 4.133 124.585 120.500 -0.079 0.000 2.370 72 R HA 0.146 4.486 4.340 -0.000 0.000 0.309 72 R C 1.287 177.568 176.300 -0.032 0.000 1.059 72 R CA 0.201 56.277 56.100 -0.040 0.000 0.981 72 R CB 0.980 31.256 30.300 -0.040 0.000 0.972 72 R HN 0.917 nan 8.270 nan 0.000 0.437 73 G N 3.366 112.167 108.800 0.002 0.000 2.469 73 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 73 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 73 G C 0.853 175.753 174.900 -0.000 0.000 1.136 73 G CA 1.068 46.178 45.100 0.016 0.000 0.759 73 G HN 0.881 nan 8.290 nan 0.000 0.562 74 D N 0.492 120.883 120.400 -0.015 0.000 2.378 74 D HA -0.056 4.584 4.640 -0.000 0.000 0.222 74 D C 1.560 177.850 176.300 -0.017 0.000 0.980 74 D CA 0.426 54.415 54.000 -0.018 0.000 0.907 74 D CB -0.521 40.259 40.800 -0.034 0.000 0.899 74 D HN 0.282 nan 8.370 nan 0.000 0.527 75 N N 0.135 118.822 118.700 -0.023 0.000 2.373 75 N HA 0.087 4.827 4.740 -0.000 0.000 0.181 75 N C 0.523 176.019 175.510 -0.023 0.000 1.082 75 N CA -0.044 52.993 53.050 -0.021 0.000 0.885 75 N CB 0.909 39.380 38.487 -0.027 0.000 0.977 75 N HN 0.324 nan 8.380 nan 0.000 0.462 76 I N 1.147 121.702 120.570 -0.027 0.000 2.588 76 I HA -0.042 4.128 4.170 -0.000 0.000 0.283 76 I C 1.415 177.519 176.117 -0.021 0.000 1.119 76 I CA -0.176 61.103 61.300 -0.035 0.000 1.419 76 I CB 1.258 39.241 38.000 -0.028 0.000 1.394 76 I HN -0.221 nan 8.210 nan 0.000 0.562 77 V N 6.221 126.104 119.914 -0.053 0.000 2.627 77 V HA 0.046 4.166 4.120 -0.000 0.000 0.239 77 V C -0.260 175.887 176.094 0.088 0.000 1.077 77 V CA 0.738 63.038 62.300 0.000 0.000 1.103 77 V CB 0.002 31.809 31.823 -0.028 0.000 0.802 77 V HN 0.796 nan 8.190 nan 0.000 0.482 78 Y N -2.024 118.283 120.300 0.012 0.000 2.656 78 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 78 Y C -1.350 174.552 175.900 0.003 0.000 1.179 78 Y CA -2.229 55.872 58.100 0.002 0.000 1.050 78 Y CB 1.011 39.472 38.460 0.001 0.000 1.308 78 Y HN -0.034 nan 8.280 nan 0.000 0.456 79 I N 3.024 123.772 120.570 0.298 0.000 2.466 79 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 79 I C -0.601 175.643 176.117 0.211 0.000 1.026 79 I CA -0.684 60.727 61.300 0.185 0.000 1.078 79 I CB 2.197 40.225 38.000 0.046 0.000 1.249 79 I HN 0.859 nan 8.210 nan 0.000 0.429 80 S N 5.600 121.424 115.700 0.207 0.000 2.740 80 S HA 0.645 5.115 4.470 -0.000 0.000 0.300 80 S C -0.552 174.092 174.600 0.074 0.000 1.147 80 S CA -1.173 57.093 58.200 0.110 0.000 0.871 80 S CB 2.104 65.359 63.200 0.092 0.000 1.173 80 S HN 0.416 nan 8.310 nan 0.000 0.510 81 R N 0.426 120.950 120.500 0.041 0.000 2.390 81 R HA 0.461 4.801 4.340 -0.000 0.000 0.291 81 R C 1.119 177.442 176.300 0.039 0.000 1.070 81 R CA 0.228 56.347 56.100 0.032 0.000 1.014 81 R CB 0.663 30.972 30.300 0.016 0.000 1.007 81 R HN 0.923 nan 8.270 nan 0.000 0.466 82 G N 2.212 111.035 108.800 0.039 0.000 3.287 82 G HA2 0.132 4.092 3.960 -0.000 0.000 0.172 82 G HA3 0.132 4.092 3.960 -0.000 0.000 0.172 82 G C -0.270 174.647 174.900 0.027 0.000 1.922 82 G CA 0.150 45.273 45.100 0.038 0.000 0.952 82 G HN 0.374 nan 8.290 nan 0.000 0.520 83 K N 0.000 120.415 120.400 0.024 0.000 0.000 83 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 83 K CA 0.000 56.298 56.287 0.018 0.000 0.000 83 K CB 0.000 32.510 32.500 0.017 0.000 0.000 83 K HN 0.000 nan 8.250 nan 0.000 0.000