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 1b34_1_B DATA FIRST_RESID 26 DATA SEQUENCE TGPLSVLTQS VKNNTQVLIN CRNNKKLLGR VKAFDRHCNM VLENVKEMXX DATA SEQUENCE XXXXXXXXXX XXXXXXXDRY ISKMFLRGDS VIVVLRNPLI AGK 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.693 174.700 -0.012 0.000 1.109 26 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 26 T CB 0.000 68.871 68.868 0.004 0.000 0.612 27 G N 1.234 110.027 108.800 -0.012 0.000 2.800 27 G HA2 0.074 4.034 3.960 0.000 0.000 0.190 27 G HA3 0.074 4.034 3.960 0.000 0.000 0.190 27 G C -0.927 173.954 174.900 -0.033 0.000 1.468 27 G CA 1.194 46.283 45.100 -0.019 0.000 0.840 27 G HN 0.636 nan 8.290 nan 0.000 0.588 28 P HA 0.172 nan 4.420 nan 0.000 0.238 28 P C 2.190 179.424 177.300 -0.110 0.000 1.183 28 P CA 0.211 63.267 63.100 -0.072 0.000 0.813 28 P CB 0.219 31.880 31.700 -0.066 0.000 0.944 29 L N 0.850 122.038 121.223 -0.058 0.000 2.079 29 L HA -0.164 4.176 4.340 0.000 0.000 0.210 29 L C 2.660 179.492 176.870 -0.065 0.000 1.081 29 L CA 2.402 57.226 54.840 -0.027 0.000 0.752 29 L CB -1.092 41.023 42.059 0.093 0.000 0.896 29 L HN 0.159 nan 8.230 nan 0.000 0.433 30 S N -1.229 114.444 115.700 -0.044 0.000 2.414 30 S HA -0.070 4.401 4.470 0.000 0.000 0.227 30 S C 1.910 176.462 174.600 -0.080 0.000 1.022 30 S CA 0.582 58.760 58.200 -0.037 0.000 0.958 30 S CB -0.505 62.686 63.200 -0.016 0.000 0.797 30 S HN 0.149 nan 8.310 nan 0.000 0.493 31 V N 2.634 122.484 119.914 -0.107 0.000 2.282 31 V HA -0.188 3.932 4.120 0.000 0.000 0.249 31 V C 2.575 178.548 176.094 -0.202 0.000 1.057 31 V CA 2.038 64.262 62.300 -0.127 0.000 1.032 31 V CB -0.926 30.826 31.823 -0.119 0.000 0.645 31 V HN 0.477 nan 8.190 nan 0.000 0.447 32 L N 0.028 121.033 121.223 -0.365 0.000 2.056 32 L HA -0.158 4.182 4.340 0.000 0.000 0.207 32 L C 2.830 179.407 176.870 -0.488 0.000 1.078 32 L CA 2.078 56.529 54.840 -0.648 0.000 0.749 32 L CB -0.994 40.217 42.059 -1.414 0.000 0.901 32 L HN 0.536 nan 8.230 nan 0.000 0.433 33 T N -1.479 112.936 114.554 -0.233 0.000 2.746 33 T HA -0.299 4.052 4.350 0.000 0.000 0.267 33 T C 1.856 176.582 174.700 0.042 0.000 1.039 33 T CA 1.806 63.980 62.100 0.124 0.000 1.142 33 T CB -0.110 68.889 68.868 0.219 0.000 0.866 33 T HN 0.357 nan 8.240 nan 0.000 0.444 34 Q N 0.074 119.862 119.800 -0.020 0.000 2.084 34 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 34 Q C 2.523 178.507 176.000 -0.026 0.000 0.978 34 Q CA 1.875 57.667 55.803 -0.019 0.000 0.844 34 Q CB -0.289 28.431 28.738 -0.031 0.000 0.898 34 Q HN 0.609 nan 8.270 nan 0.000 0.426 35 S N -0.249 115.413 115.700 -0.063 0.000 2.368 35 S HA -0.119 4.352 4.470 0.000 0.000 0.225 35 S C 1.934 176.520 174.600 -0.023 0.000 1.030 35 S CA 1.233 59.399 58.200 -0.057 0.000 0.999 35 S CB -0.180 62.959 63.200 -0.103 0.000 0.844 35 S HN 0.247 nan 8.310 nan 0.000 0.459 36 V N 1.978 121.893 119.914 0.003 0.000 2.407 36 V HA -0.168 3.952 4.120 0.000 0.000 0.248 36 V C 2.411 178.531 176.094 0.044 0.000 1.055 36 V CA 1.655 63.988 62.300 0.056 0.000 1.049 36 V CB -0.497 31.418 31.823 0.152 0.000 0.662 36 V HN 0.434 nan 8.190 nan 0.000 0.455 37 K N 0.476 120.899 120.400 0.039 0.000 2.001 37 K HA -0.177 4.144 4.320 0.000 0.000 0.208 37 K C 1.780 178.390 176.600 0.016 0.000 1.048 37 K CA 1.787 58.091 56.287 0.029 0.000 0.932 37 K CB -0.160 32.355 32.500 0.026 0.000 0.715 37 K HN 0.433 nan 8.250 nan 0.000 0.437 38 N N 1.373 120.077 118.700 0.008 0.000 2.515 38 N HA -0.120 4.620 4.740 0.000 0.000 0.185 38 N C 0.129 175.642 175.510 0.004 0.000 1.109 38 N CA 0.618 53.670 53.050 0.003 0.000 0.903 38 N CB -0.366 38.119 38.487 -0.003 0.000 0.969 38 N HN 0.300 nan 8.380 nan 0.000 0.450 39 N N 0.102 118.806 118.700 0.007 0.000 2.714 39 N HA -0.157 4.583 4.740 0.000 0.000 0.250 39 N C -1.167 174.345 175.510 0.003 0.000 1.117 39 N CA 1.089 54.144 53.050 0.008 0.000 0.719 39 N CB -1.563 36.931 38.487 0.012 0.000 1.081 39 N HN 0.362 nan 8.380 nan 0.000 0.557 40 T N -2.002 112.549 114.554 -0.005 0.000 2.856 40 T HA 0.386 4.736 4.350 0.000 0.000 0.292 40 T C 0.369 175.060 174.700 -0.015 0.000 0.980 40 T CA -0.703 61.392 62.100 -0.009 0.000 1.091 40 T CB 1.796 70.656 68.868 -0.015 0.000 0.936 40 T HN 0.286 nan 8.240 nan 0.000 0.503 41 Q N 0.978 120.772 119.800 -0.010 0.000 2.386 41 Q HA 0.376 4.716 4.340 0.000 0.000 0.282 41 Q C -0.954 175.032 176.000 -0.025 0.000 1.050 41 Q CA 0.122 55.918 55.803 -0.012 0.000 0.918 41 Q CB 0.482 29.219 28.738 -0.003 0.000 1.266 41 Q HN 0.659 nan 8.270 nan 0.000 0.423 42 V N 4.619 124.515 119.914 -0.030 0.000 2.760 42 V HA 0.373 4.494 4.120 0.000 0.000 0.309 42 V C -1.515 174.558 176.094 -0.037 0.000 1.077 42 V CA -0.954 61.320 62.300 -0.044 0.000 0.910 42 V CB 1.955 33.738 31.823 -0.067 0.000 1.008 42 V HN 0.738 nan 8.190 nan 0.000 0.424 43 L N 7.487 128.689 121.223 -0.035 0.000 2.259 43 L HA 0.570 4.911 4.340 0.000 0.000 0.288 43 L C -0.312 176.537 176.870 -0.035 0.000 1.051 43 L CA 0.414 55.237 54.840 -0.028 0.000 0.824 43 L CB 0.682 42.729 42.059 -0.021 0.000 1.206 43 L HN 0.532 nan 8.230 nan 0.000 0.429 44 I N 5.629 126.177 120.570 -0.036 0.000 2.291 44 I HA 0.216 4.386 4.170 0.000 0.000 0.292 44 I C -0.036 176.066 176.117 -0.026 0.000 1.064 44 I CA -0.130 61.148 61.300 -0.037 0.000 1.269 44 I CB 0.060 38.034 38.000 -0.043 0.000 1.418 44 I HN 0.549 nan 8.210 nan 0.000 0.485 45 N N 6.406 125.092 118.700 -0.024 0.000 2.419 45 N HA 0.314 5.054 4.740 0.000 0.000 0.264 45 N C -0.775 174.727 175.510 -0.013 0.000 1.031 45 N CA -0.333 52.707 53.050 -0.016 0.000 0.951 45 N CB 1.710 40.188 38.487 -0.015 0.000 1.101 45 N HN 0.482 nan 8.380 nan 0.000 0.488 46 C N 1.158 120.453 119.300 -0.009 0.000 2.531 46 C HA 0.376 4.836 4.460 0.000 0.000 0.369 46 C C 2.054 177.043 174.990 -0.001 0.000 1.258 46 C CA -0.543 58.472 59.018 -0.005 0.000 1.876 46 C CB 1.784 29.522 27.740 -0.003 0.000 2.256 46 C HN 0.781 nan 8.230 nan 0.000 0.510 47 R N 1.999 122.500 120.500 0.002 0.000 2.407 47 R HA -0.187 4.153 4.340 0.000 0.000 0.206 47 R C 0.833 177.135 176.300 0.003 0.000 1.053 47 R CA 2.221 58.323 56.100 0.004 0.000 0.762 47 R CB -0.842 29.463 30.300 0.007 0.000 0.894 47 R HN 0.793 nan 8.270 nan 0.000 0.388 48 N N 1.545 120.248 118.700 0.003 0.000 2.597 48 N HA 0.055 4.795 4.740 0.000 0.000 0.269 48 N C -0.593 174.919 175.510 0.002 0.000 1.204 48 N CA 0.237 53.289 53.050 0.003 0.000 0.947 48 N CB -0.025 38.464 38.487 0.004 0.000 1.258 48 N HN 0.341 nan 8.380 nan 0.000 0.508 49 N N -0.241 118.460 118.700 0.001 0.000 2.937 49 N HA -0.142 4.599 4.740 0.000 0.000 0.248 49 N C -0.729 174.782 175.510 0.000 0.000 1.069 49 N CA 0.633 53.683 53.050 0.000 0.000 0.822 49 N CB -1.187 37.300 38.487 0.001 0.000 1.122 49 N HN 0.453 nan 8.380 nan 0.000 0.554 50 K N 1.093 121.492 120.400 -0.000 0.000 2.098 50 K HA 0.492 4.812 4.320 0.000 0.000 0.261 50 K C 0.245 176.843 176.600 -0.004 0.000 0.987 50 K CA -0.114 56.173 56.287 -0.001 0.000 0.916 50 K CB 1.484 33.984 32.500 0.000 0.000 1.039 50 K HN 0.004 nan 8.250 nan 0.000 0.455 51 K N 2.110 122.507 120.400 -0.004 0.000 2.427 51 K HA 0.463 4.783 4.320 0.000 0.000 0.252 51 K C -1.145 175.449 176.600 -0.009 0.000 0.931 51 K CA -0.620 55.663 56.287 -0.007 0.000 0.793 51 K CB 1.617 34.114 32.500 -0.005 0.000 1.211 51 K HN 0.309 nan 8.250 nan 0.000 0.426 52 L N 3.309 124.523 121.223 -0.015 0.000 2.362 52 L HA 0.518 4.858 4.340 0.000 0.000 0.275 52 L C -1.224 175.634 176.870 -0.020 0.000 0.998 52 L CA -1.161 53.668 54.840 -0.019 0.000 0.820 52 L CB 1.607 43.649 42.059 -0.028 0.000 1.270 52 L HN 0.366 nan 8.230 nan 0.000 0.415 53 L N 2.748 123.964 121.223 -0.013 0.000 2.342 53 L HA 0.922 5.262 4.340 0.000 0.000 0.276 53 L C -0.119 176.748 176.870 -0.005 0.000 0.997 53 L CA 0.372 55.208 54.840 -0.007 0.000 0.838 53 L CB 1.235 43.298 42.059 0.007 0.000 1.224 53 L HN 0.686 nan 8.230 nan 0.000 0.416 54 G N 4.118 112.910 108.800 -0.014 0.000 2.500 54 G HA2 0.374 4.334 3.960 0.000 0.000 0.299 54 G HA3 0.374 4.334 3.960 0.000 0.000 0.299 54 G C -1.489 173.402 174.900 -0.015 0.000 1.242 54 G CA -0.979 44.117 45.100 -0.008 0.000 0.859 54 G HN 0.306 nan 8.290 nan 0.000 0.481 55 R N 0.210 120.704 120.500 -0.010 0.000 2.346 55 R HA 0.501 4.841 4.340 0.000 0.000 0.311 55 R C -0.618 175.673 176.300 -0.016 0.000 0.983 55 R CA -0.521 55.574 56.100 -0.009 0.000 0.880 55 R CB 1.894 32.198 30.300 0.006 0.000 1.100 55 R HN 0.276 nan 8.270 nan 0.000 0.453 56 V N 4.452 124.354 119.914 -0.021 0.000 2.405 56 V HA 0.014 4.135 4.120 0.000 0.000 0.264 56 V C 1.523 177.636 176.094 0.031 0.000 1.048 56 V CA -0.089 62.206 62.300 -0.008 0.000 0.966 56 V CB 0.847 32.646 31.823 -0.040 0.000 1.015 56 V HN 0.696 nan 8.190 nan 0.000 0.477 57 K N 4.541 124.961 120.400 0.033 0.000 1.965 57 K HA 0.225 4.546 4.320 0.000 0.000 0.214 57 K C 0.754 177.404 176.600 0.083 0.000 1.042 57 K CA 1.469 57.785 56.287 0.047 0.000 0.950 57 K CB -0.021 32.497 32.500 0.030 0.000 0.733 57 K HN 0.842 nan 8.250 nan 0.000 0.441 58 A N -0.902 121.964 122.820 0.077 0.000 2.479 58 A HA 0.681 5.001 4.320 0.000 0.000 0.296 58 A C -1.312 176.361 177.584 0.148 0.000 1.121 58 A CA -0.659 51.425 52.037 0.079 0.000 0.743 58 A CB 0.924 19.926 19.000 0.003 0.000 1.323 58 A HN 0.345 nan 8.150 nan 0.000 0.415 59 F N -0.316 119.599 119.950 -0.059 0.000 2.703 59 F HA 0.674 5.201 4.527 0.000 0.000 0.308 59 F C -1.071 174.708 175.800 -0.035 0.000 1.126 59 F CA -1.015 56.940 58.000 -0.074 0.000 0.959 59 F CB 0.816 39.773 39.000 -0.072 0.000 1.297 59 F HN 0.689 nan 8.300 nan 0.000 0.441 60 D N 0.747 121.114 120.400 -0.054 0.000 2.616 60 D HA 0.439 5.079 4.640 0.000 0.000 0.260 60 D C 0.685 176.996 176.300 0.018 0.000 1.158 60 D CA -0.780 53.149 54.000 -0.118 0.000 1.085 60 D CB 0.792 41.612 40.800 0.033 0.000 1.222 60 D HN 0.489 nan 8.370 nan 0.000 0.626 61 R N -0.758 119.687 120.500 -0.093 0.000 2.120 61 R HA -0.085 4.255 4.340 0.000 0.000 0.234 61 R C 1.354 177.531 176.300 -0.205 0.000 1.123 61 R CA 1.018 57.018 56.100 -0.166 0.000 0.975 61 R CB -0.628 29.462 30.300 -0.349 0.000 0.866 61 R HN 0.582 nan 8.270 nan 0.000 0.446 62 H N -0.484 118.625 119.070 0.065 0.000 2.556 62 H HA 0.106 4.662 4.556 0.000 0.000 0.268 62 H C 0.872 176.239 175.328 0.066 0.000 0.996 62 H CA 0.326 56.410 56.048 0.060 0.000 1.157 62 H CB -0.147 29.647 29.762 0.054 0.000 1.355 62 H HN 0.191 nan 8.280 nan 0.000 0.597 63 C N 1.269 120.665 119.300 0.160 0.000 4.392 63 C HA -0.172 4.289 4.460 0.000 0.000 0.280 63 C C 0.545 175.583 174.990 0.079 0.000 1.381 63 C CA -0.388 58.704 59.018 0.122 0.000 1.871 63 C CB -2.590 25.185 27.740 0.059 0.000 1.323 63 C HN 0.601 nan 8.230 nan 0.000 0.772 64 N N 0.529 119.286 118.700 0.094 0.000 2.492 64 N HA 0.548 5.288 4.740 0.000 0.000 0.262 64 N C -0.193 175.215 175.510 -0.169 0.000 1.202 64 N CA 0.816 53.834 53.050 -0.054 0.000 0.926 64 N CB 0.425 38.946 38.487 0.057 0.000 1.078 64 N HN 0.598 nan 8.380 nan 0.000 0.454 65 M N 1.059 120.410 119.600 -0.415 0.000 2.446 65 M HA 0.310 4.790 4.480 0.000 0.000 0.294 65 M C -0.906 175.103 176.300 -0.485 0.000 1.158 65 M CA -0.959 54.171 55.300 -0.284 0.000 0.899 65 M CB 2.573 35.083 32.600 -0.151 0.000 1.687 65 M HN -0.005 nan 8.290 nan 0.000 0.455 66 V N 4.409 124.171 119.914 -0.252 0.000 2.407 66 V HA 0.517 4.637 4.120 0.000 0.000 0.278 66 V C -0.339 175.716 176.094 -0.065 0.000 1.037 66 V CA -0.441 61.777 62.300 -0.136 0.000 0.900 66 V CB 1.146 32.962 31.823 -0.012 0.000 0.983 66 V HN 0.669 nan 8.190 nan 0.000 0.459 67 L N 4.525 125.714 121.223 -0.056 0.000 2.354 67 L HA 0.688 5.028 4.340 0.000 0.000 0.269 67 L C -0.209 176.642 176.870 -0.032 0.000 1.005 67 L CA -0.580 54.234 54.840 -0.044 0.000 0.819 67 L CB 2.426 44.448 42.059 -0.062 0.000 1.311 67 L HN 0.571 nan 8.230 nan 0.000 0.423 68 E N 1.558 121.743 120.200 -0.025 0.000 2.277 68 E HA 0.334 4.685 4.350 0.000 0.000 0.266 68 E C -0.986 175.598 176.600 -0.027 0.000 0.901 68 E CA -0.916 55.472 56.400 -0.021 0.000 0.782 68 E CB 1.600 31.305 29.700 0.009 0.000 1.228 68 E HN 0.509 nan 8.360 nan 0.000 0.424 69 N N 0.370 119.044 118.700 -0.043 0.000 2.641 69 N HA -0.142 4.598 4.740 0.000 0.000 0.267 69 N C -1.263 174.234 175.510 -0.022 0.000 1.087 69 N CA 0.450 53.518 53.050 0.030 0.000 0.731 69 N CB -1.101 37.477 38.487 0.151 0.000 0.886 69 N HN 0.139 nan 8.380 nan 0.000 0.547 70 V N 0.937 120.714 119.914 -0.229 0.000 2.398 70 V HA 0.309 4.429 4.120 0.000 0.000 0.286 70 V C 0.403 176.424 176.094 -0.122 0.000 1.026 70 V CA -0.601 61.610 62.300 -0.148 0.000 0.868 70 V CB 1.897 33.631 31.823 -0.149 0.000 0.982 70 V HN 0.132 nan 8.190 nan 0.000 0.443 71 K N 3.465 123.871 120.400 0.010 0.000 2.263 71 K HA 0.433 4.753 4.320 0.000 0.000 0.272 71 K C -0.291 176.320 176.600 0.017 0.000 1.033 71 K CA -0.278 56.045 56.287 0.059 0.000 0.884 71 K CB 1.342 33.899 32.500 0.094 0.000 1.107 71 K HN 0.715 nan 8.250 nan 0.000 0.460 72 E N 3.754 123.961 120.200 0.011 0.000 2.229 72 E HA 0.277 4.627 4.350 0.000 0.000 0.283 72 E C -0.687 175.921 176.600 0.013 0.000 1.030 72 E CA -0.417 55.985 56.400 0.003 0.000 0.836 72 E CB 0.587 30.285 29.700 -0.004 0.000 1.068 72 E HN 0.385 nan 8.360 nan 0.000 0.401 94 R N 0.267 120.800 120.500 0.056 0.000 3.737 94 R HA 0.302 4.643 4.340 0.000 0.000 0.240 94 R C -2.169 174.194 176.300 0.105 0.000 1.044 94 R CA -0.729 55.412 56.100 0.068 0.000 1.164 94 R CB 0.718 31.038 30.300 0.034 0.000 1.244 94 R HN 0.506 nan 8.270 nan 0.000 0.537 95 Y N 5.338 125.641 120.300 0.006 0.000 2.342 95 Y HA 0.675 5.226 4.550 0.000 0.000 0.334 95 Y C -0.952 174.953 175.900 0.009 0.000 1.067 95 Y CA -0.535 57.569 58.100 0.006 0.000 1.128 95 Y CB 1.053 39.516 38.460 0.005 0.000 1.200 95 Y HN 0.502 nan 8.280 nan 0.000 0.464 96 I N 4.973 125.055 120.570 -0.814 0.000 2.478 96 I HA 0.175 4.345 4.170 0.000 0.000 0.287 96 I C 0.536 176.181 176.117 -0.787 0.000 1.042 96 I CA -0.296 60.663 61.300 -0.569 0.000 1.067 96 I CB 2.199 40.043 38.000 -0.259 0.000 1.233 96 I HN 0.745 nan 8.210 nan 0.000 0.431 97 S N 5.705 121.123 115.700 -0.470 0.000 2.357 97 S HA 0.164 4.634 4.470 0.000 0.000 0.221 97 S C 0.588 175.108 174.600 -0.133 0.000 1.031 97 S CA 1.049 59.100 58.200 -0.248 0.000 0.982 97 S CB 0.209 63.419 63.200 0.016 0.000 0.853 97 S HN 0.585 nan 8.310 nan 0.000 0.458 98 K N 0.415 120.762 120.400 -0.088 0.000 2.464 98 K HA 0.532 4.852 4.320 0.000 0.000 0.253 98 K C -1.059 175.527 176.600 -0.024 0.000 0.933 98 K CA -0.449 55.816 56.287 -0.038 0.000 0.801 98 K CB 2.120 34.621 32.500 0.003 0.000 1.271 98 K HN 0.365 nan 8.250 nan 0.000 0.430 99 M N 2.837 122.435 119.600 -0.004 0.000 2.421 99 M HA 0.444 4.924 4.480 0.000 0.000 0.287 99 M C -1.994 174.352 176.300 0.075 0.000 1.183 99 M CA -0.836 54.478 55.300 0.023 0.000 0.916 99 M CB 1.813 34.398 32.600 -0.024 0.000 1.701 99 M HN 0.700 nan 8.290 nan 0.000 0.470 100 F N 5.053 124.997 119.950 -0.010 0.000 2.411 100 F HA 0.669 5.197 4.527 0.000 0.000 0.352 100 F C -1.838 173.964 175.800 0.004 0.000 1.123 100 F CA -0.788 57.214 58.000 0.002 0.000 1.044 100 F CB 1.249 40.251 39.000 0.003 0.000 1.135 100 F HN 0.545 nan 8.300 nan 0.000 0.461 101 L N 6.748 127.829 121.223 -0.237 0.000 2.329 101 L HA 0.569 4.909 4.340 0.000 0.000 0.279 101 L C -0.649 176.194 176.870 -0.046 0.000 1.014 101 L CA -0.490 54.314 54.840 -0.059 0.000 0.814 101 L CB 1.421 43.423 42.059 -0.094 0.000 1.257 101 L HN 0.595 nan 8.230 nan 0.000 0.424 102 R N 2.998 123.570 120.500 0.121 0.000 2.308 102 R HA 0.308 4.648 4.340 0.000 0.000 0.305 102 R C 1.205 177.543 176.300 0.063 0.000 1.053 102 R CA 0.338 56.522 56.100 0.140 0.000 0.957 102 R CB 1.041 31.430 30.300 0.147 0.000 1.022 102 R HN 1.002 nan 8.270 nan 0.000 0.461 103 G N 2.663 111.504 108.800 0.069 0.000 2.547 103 G HA2 -0.370 3.590 3.960 0.000 0.000 0.221 103 G HA3 -0.370 3.590 3.960 0.000 0.000 0.221 103 G C 0.952 175.884 174.900 0.055 0.000 1.140 103 G CA 1.402 46.542 45.100 0.067 0.000 0.760 103 G HN 0.801 nan 8.290 nan 0.000 0.583 104 D N 0.615 121.048 120.400 0.057 0.000 2.312 104 D HA -0.008 4.632 4.640 0.000 0.000 0.211 104 D C 2.263 178.581 176.300 0.030 0.000 0.964 104 D CA 1.087 55.113 54.000 0.043 0.000 0.877 104 D CB -0.654 40.170 40.800 0.039 0.000 0.924 104 D HN 0.302 nan 8.370 nan 0.000 0.515 105 S N -0.041 115.676 115.700 0.028 0.000 2.370 105 S HA -0.074 4.396 4.470 0.000 0.000 0.226 105 S C 1.124 175.730 174.600 0.010 0.000 1.033 105 S CA 0.556 58.767 58.200 0.017 0.000 1.011 105 S CB -0.320 62.889 63.200 0.015 0.000 0.852 105 S HN 0.219 nan 8.310 nan 0.000 0.457 106 V N 2.811 122.730 119.914 0.009 0.000 2.479 106 V HA 0.115 4.235 4.120 0.000 0.000 0.281 106 V C 1.060 177.153 176.094 -0.001 0.000 1.031 106 V CA 0.137 62.436 62.300 -0.001 0.000 1.038 106 V CB 0.323 32.141 31.823 -0.007 0.000 0.981 106 V HN 0.304 nan 8.190 nan 0.000 0.478 107 I N 4.626 125.192 120.570 -0.006 0.000 2.405 107 I HA 0.082 4.252 4.170 0.000 0.000 0.236 107 I C 0.208 176.317 176.117 -0.014 0.000 1.071 107 I CA 0.944 62.240 61.300 -0.007 0.000 1.398 107 I CB 0.256 38.253 38.000 -0.006 0.000 1.162 107 I HN 0.474 nan 8.210 nan 0.000 0.432 108 V N 0.304 120.206 119.914 -0.019 0.000 2.841 108 V HA 0.488 4.608 4.120 0.000 0.000 0.310 108 V C -0.616 175.456 176.094 -0.036 0.000 1.090 108 V CA -0.866 61.418 62.300 -0.027 0.000 0.930 108 V CB 1.936 33.745 31.823 -0.023 0.000 1.014 108 V HN -0.117 nan 8.190 nan 0.000 0.425 109 V N 5.010 124.894 119.914 -0.050 0.000 2.384 109 V HA 0.570 4.690 4.120 0.000 0.000 0.287 109 V C -0.320 175.739 176.094 -0.059 0.000 1.020 109 V CA -0.319 61.942 62.300 -0.063 0.000 0.850 109 V CB 1.411 33.177 31.823 -0.095 0.000 0.987 109 V HN 0.728 nan 8.190 nan 0.000 0.436 110 L N 4.820 126.013 121.223 -0.050 0.000 2.342 110 L HA 0.648 4.988 4.340 0.000 0.000 0.271 110 L C 0.297 177.140 176.870 -0.044 0.000 1.008 110 L CA -0.790 54.025 54.840 -0.042 0.000 0.818 110 L CB 2.022 44.063 42.059 -0.030 0.000 1.296 110 L HN 0.506 nan 8.230 nan 0.000 0.427 111 R N 1.401 121.876 120.500 -0.041 0.000 2.539 111 R HA 0.174 4.515 4.340 0.000 0.000 0.275 111 R C -0.104 176.180 176.300 -0.027 0.000 1.077 111 R CA -0.149 55.928 56.100 -0.038 0.000 1.097 111 R CB 0.545 30.823 30.300 -0.037 0.000 1.018 111 R HN 0.594 nan 8.270 nan 0.000 0.483 112 N N 3.039 121.725 118.700 -0.023 0.000 2.703 112 N HA 0.175 4.915 4.740 0.000 0.000 0.283 112 N C -2.393 173.110 175.510 -0.012 0.000 1.851 112 N CA -1.146 51.895 53.050 -0.015 0.000 0.826 112 N CB 0.891 39.370 38.487 -0.013 0.000 1.239 112 N HN 0.407 nan 8.380 nan 0.000 0.495 113 P HA 0.177 nan 4.420 nan 0.000 0.274 113 P C -0.453 176.844 177.300 -0.005 0.000 1.246 113 P CA -0.381 62.714 63.100 -0.009 0.000 0.795 113 P CB 1.713 33.408 31.700 -0.010 0.000 1.006 114 L N 1.710 122.931 121.223 -0.003 0.000 2.264 114 L HA 0.429 4.769 4.340 0.000 0.000 0.289 114 L C 0.284 177.152 176.870 -0.003 0.000 1.044 114 L CA -0.578 54.261 54.840 -0.002 0.000 0.807 114 L CB 0.411 42.470 42.059 -0.001 0.000 1.192 114 L HN 0.251 nan 8.230 nan 0.000 0.425 115 I N 3.044 123.612 120.570 -0.003 0.000 2.509 115 I HA 0.470 4.640 4.170 0.000 0.000 0.293 115 I C 0.190 176.306 176.117 -0.002 0.000 1.020 115 I CA -0.646 60.652 61.300 -0.003 0.000 1.088 115 I CB 2.063 40.061 38.000 -0.004 0.000 1.267 115 I HN 0.570 nan 8.210 nan 0.000 0.430 116 A N 4.467 127.286 122.820 -0.002 0.000 2.363 116 A HA 0.759 5.079 4.320 0.000 0.000 0.270 116 A C 0.502 178.085 177.584 -0.002 0.000 1.121 116 A CA 0.417 52.453 52.037 -0.002 0.000 0.800 116 A CB 0.238 19.237 19.000 -0.001 0.000 1.052 116 A HN 1.192 nan 8.150 nan 0.000 0.493 117 G N 1.775 110.574 108.800 -0.002 0.000 2.730 117 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 117 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 117 G C -0.074 174.825 174.900 -0.002 0.000 1.343 117 G CA -0.180 44.919 45.100 -0.002 0.000 0.826 117 G HN 1.526 nan 8.290 nan 0.000 0.582 118 K N 0.000 120.399 120.400 -0.002 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 118 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543