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 3eoy_1_L DATA FIRST_RESID 28 DATA SEQUENCE SVTVHSSEPE VRIPENNPVK LScAYSGFSS PRVEWKFDQG DTTRLVCYNN DATA SEQUENCE KITASYEDRV TFLPTGITFK SVTREDTGTY TcMVSEEGGN SYGEVKVKLI DATA SEQUENCE VL 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.540 174.600 -0.099 0.000 1.055 28 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 28 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 29 V N 1.233 121.069 119.914 -0.129 0.000 2.715 29 V HA 0.924 5.044 4.120 0.001 0.000 0.310 29 V C -0.455 175.659 176.094 0.033 0.000 1.054 29 V CA -0.293 61.917 62.300 -0.150 0.000 0.928 29 V CB 1.638 33.103 31.823 -0.596 0.000 1.007 29 V HN 0.201 nan 8.190 nan 0.000 0.437 30 T N 2.691 117.341 114.554 0.159 0.000 2.824 30 T HA 0.703 5.054 4.350 0.001 0.000 0.282 30 T C -1.175 173.704 174.700 0.298 0.000 0.993 30 T CA -0.309 61.898 62.100 0.178 0.000 0.967 30 T CB 1.297 70.230 68.868 0.109 0.000 0.960 30 T HN 0.916 nan 8.240 nan 0.000 0.441 31 V N 7.857 127.910 119.914 0.232 0.000 2.501 31 V HA 0.426 4.547 4.120 0.001 0.000 0.277 31 V C -0.374 175.825 176.094 0.175 0.000 1.004 31 V CA -0.801 61.621 62.300 0.203 0.000 0.862 31 V CB 0.801 32.667 31.823 0.073 0.000 1.035 31 V HN 1.008 nan 8.190 nan 0.000 0.448 32 H N 1.743 120.842 119.070 0.048 0.000 2.927 32 H HA 0.816 5.373 4.556 0.001 0.000 0.316 32 H C -1.160 174.194 175.328 0.044 0.000 1.403 32 H CA -1.029 55.038 56.048 0.030 0.000 1.288 32 H CB 2.189 31.969 29.762 0.030 0.000 1.944 32 H HN 0.431 nan 8.280 nan 0.000 0.629 33 S N -0.793 114.762 115.700 -0.242 0.000 2.536 33 S HA 0.388 4.859 4.470 0.001 0.000 0.287 33 S C 0.262 174.780 174.600 -0.137 0.000 1.101 33 S CA -0.254 57.805 58.200 -0.235 0.000 0.950 33 S CB 1.562 64.748 63.200 -0.024 0.000 1.056 33 S HN 0.633 nan 8.310 nan 0.000 0.481 34 S N 2.444 118.069 115.700 -0.125 0.000 2.406 34 S HA 0.065 4.536 4.470 0.001 0.000 0.224 34 S C 0.609 175.221 174.600 0.019 0.000 1.030 34 S CA 0.533 58.728 58.200 -0.008 0.000 0.958 34 S CB -0.170 63.022 63.200 -0.013 0.000 0.811 34 S HN 0.769 nan 8.310 nan 0.000 0.489 35 E N 2.334 122.539 120.200 0.010 0.000 2.731 35 E HA 0.224 4.575 4.350 0.001 0.000 0.220 35 E C -2.024 174.596 176.600 0.034 0.000 1.087 35 E CA -2.319 54.091 56.400 0.018 0.000 1.020 35 E CB 0.697 30.399 29.700 0.004 0.000 1.339 35 E HN 0.100 nan 8.360 nan 0.000 0.444 36 P HA -0.108 nan 4.420 nan 0.000 0.236 36 P C -0.598 176.736 177.300 0.058 0.000 1.172 36 P CA 0.735 63.870 63.100 0.058 0.000 0.759 36 P CB 0.250 31.985 31.700 0.057 0.000 0.843 37 E N -0.331 119.893 120.200 0.041 0.000 2.539 37 E HA 0.274 4.625 4.350 0.001 0.000 0.332 37 E C -1.536 175.069 176.600 0.010 0.000 0.910 37 E CA -0.432 55.988 56.400 0.034 0.000 0.785 37 E CB 1.579 31.300 29.700 0.035 0.000 1.406 37 E HN -0.295 nan 8.360 nan 0.000 0.391 38 V N 3.794 123.703 119.914 -0.009 0.000 2.617 38 V HA 0.606 4.727 4.120 0.001 0.000 0.298 38 V C -0.095 175.975 176.094 -0.040 0.000 1.048 38 V CA -0.611 61.666 62.300 -0.038 0.000 0.964 38 V CB 1.592 33.367 31.823 -0.080 0.000 1.004 38 V HN 0.593 nan 8.190 nan 0.000 0.466 39 R N 4.259 124.734 120.500 -0.042 0.000 2.625 39 R HA 0.684 5.025 4.340 0.001 0.000 0.286 39 R C -1.144 175.127 176.300 -0.048 0.000 1.406 39 R CA -0.339 55.739 56.100 -0.037 0.000 1.052 39 R CB 1.694 31.983 30.300 -0.019 0.000 1.203 39 R HN 0.706 nan 8.270 nan 0.000 0.502 40 I N 2.449 122.979 120.570 -0.066 0.000 2.647 40 I HA 0.535 4.705 4.170 0.001 0.000 0.295 40 I C -2.574 173.505 176.117 -0.063 0.000 1.078 40 I CA -2.703 58.557 61.300 -0.067 0.000 1.048 40 I CB 3.063 41.010 38.000 -0.089 0.000 1.239 40 I HN 0.306 nan 8.210 nan 0.000 0.421 41 P HA 0.050 nan 4.420 nan 0.000 0.269 41 P C -1.259 176.011 177.300 -0.050 0.000 1.215 41 P CA -0.133 62.943 63.100 -0.041 0.000 0.780 41 P CB 0.337 32.018 31.700 -0.032 0.000 0.898 42 E N 2.309 122.483 120.200 -0.043 0.000 2.438 42 E HA -0.088 4.262 4.350 0.001 0.000 0.261 42 E C -0.087 176.488 176.600 -0.041 0.000 1.103 42 E CA -0.309 56.064 56.400 -0.046 0.000 0.959 42 E CB -0.317 29.364 29.700 -0.033 0.000 0.958 42 E HN 0.317 nan 8.360 nan 0.000 0.447 43 N N 0.765 119.440 118.700 -0.041 0.000 2.741 43 N HA -0.154 4.587 4.740 0.001 0.000 0.251 43 N C -1.229 174.263 175.510 -0.029 0.000 1.112 43 N CA 1.009 54.041 53.050 -0.030 0.000 0.750 43 N CB -1.346 37.128 38.487 -0.022 0.000 1.119 43 N HN 0.560 nan 8.380 nan 0.000 0.561 44 N N 0.165 118.840 118.700 -0.041 0.000 2.335 44 N HA 0.506 5.246 4.740 0.001 0.000 0.304 44 N C -2.610 172.878 175.510 -0.037 0.000 1.135 44 N CA -1.159 51.869 53.050 -0.037 0.000 0.817 44 N CB 1.873 40.333 38.487 -0.044 0.000 1.294 44 N HN -0.109 nan 8.380 nan 0.000 0.497 45 P HA 0.269 nan 4.420 nan 0.000 0.277 45 P C -0.859 176.424 177.300 -0.028 0.000 1.240 45 P CA -0.299 62.800 63.100 -0.002 0.000 0.798 45 P CB 1.127 32.826 31.700 -0.001 0.000 0.979 46 V N 1.933 121.838 119.914 -0.015 0.000 2.969 46 V HA 0.447 4.567 4.120 0.001 0.000 0.304 46 V C -1.505 174.580 176.094 -0.016 0.000 1.192 46 V CA -0.772 61.490 62.300 -0.064 0.000 0.962 46 V CB 2.074 33.793 31.823 -0.172 0.000 1.045 46 V HN 0.439 nan 8.190 nan 0.000 0.428 47 K N 6.406 126.775 120.400 -0.052 0.000 2.323 47 K HA 0.639 4.960 4.320 0.001 0.000 0.259 47 K C -1.586 174.958 176.600 -0.094 0.000 0.947 47 K CA -0.722 55.528 56.287 -0.062 0.000 0.819 47 K CB 1.578 34.038 32.500 -0.066 0.000 1.109 47 K HN 0.749 nan 8.250 nan 0.000 0.429 48 L N 4.114 125.249 121.223 -0.145 0.000 2.257 48 L HA 0.237 4.577 4.340 0.001 0.000 0.290 48 L C 0.066 176.920 176.870 -0.026 0.000 1.044 48 L CA -0.675 54.092 54.840 -0.123 0.000 0.810 48 L CB 1.388 43.284 42.059 -0.271 0.000 1.193 48 L HN 0.693 nan 8.230 nan 0.000 0.425 49 S N 1.843 117.579 115.700 0.061 0.000 2.438 49 S HA 0.336 4.806 4.470 0.001 0.000 0.293 49 S C -0.425 174.274 174.600 0.165 0.000 1.141 49 S CA -0.770 57.481 58.200 0.084 0.000 1.080 49 S CB 1.334 64.534 63.200 0.001 0.000 0.978 49 S HN 0.658 nan 8.310 nan 0.000 0.479 50 c N 4.717 123.462 118.600 0.241 0.000 2.362 50 c HA 0.768 5.339 4.570 0.001 0.000 0.309 50 c C 0.422 174.573 174.090 0.101 0.000 1.110 50 c CA -0.381 56.052 56.329 0.174 0.000 1.485 50 c CB -1.175 41.494 42.510 0.265 0.000 1.949 50 c HN 1.068 nan 8.230 nan 0.000 0.419 51 A N 6.191 128.979 122.820 -0.054 0.000 2.252 51 A HA 0.675 4.996 4.320 0.001 0.000 0.309 51 A C -0.750 176.870 177.584 0.060 0.000 1.285 51 A CA -0.306 51.696 52.037 -0.059 0.000 0.900 51 A CB 0.150 19.073 19.000 -0.129 0.000 1.157 51 A HN 1.116 nan 8.150 nan 0.000 0.536 52 Y N 0.641 120.953 120.300 0.020 0.000 2.509 52 Y HA 0.841 5.392 4.550 0.001 0.000 0.341 52 Y C -0.115 175.870 175.900 0.141 0.000 1.038 52 Y CA -1.292 56.850 58.100 0.070 0.000 1.089 52 Y CB 1.616 40.025 38.460 -0.085 0.000 1.241 52 Y HN 0.517 nan 8.280 nan 0.000 0.468 53 S N 0.758 116.667 115.700 0.350 0.000 2.533 53 S HA 0.611 5.082 4.470 0.001 0.000 0.271 53 S C 0.103 174.919 174.600 0.360 0.000 1.143 53 S CA -0.052 58.305 58.200 0.261 0.000 0.891 53 S CB 1.015 64.284 63.200 0.115 0.000 1.105 53 S HN 2.028 nan 8.310 nan 0.000 0.468 54 G N 2.034 111.000 108.800 0.278 0.000 2.192 54 G HA2 -0.111 3.850 3.960 0.001 0.000 0.193 54 G HA3 -0.111 3.850 3.960 0.001 0.000 0.193 54 G C -0.399 174.483 174.900 -0.031 0.000 0.999 54 G CA -0.221 44.922 45.100 0.072 0.000 0.659 54 G HN 0.579 nan 8.290 nan 0.000 0.503 55 F N 0.993 121.040 119.950 0.162 0.000 2.483 55 F HA 0.670 5.198 4.527 0.001 0.000 0.329 55 F C 1.416 177.296 175.800 0.135 0.000 1.064 55 F CA -0.143 57.947 58.000 0.148 0.000 0.986 55 F CB 2.077 41.184 39.000 0.178 0.000 1.218 55 F HN 0.093 nan 8.300 nan 0.000 0.484 56 S N -1.528 114.343 115.700 0.285 0.000 2.830 56 S HA 0.155 4.626 4.470 0.001 0.000 0.249 56 S C 0.359 175.065 174.600 0.176 0.000 1.084 56 S CA -0.017 58.294 58.200 0.185 0.000 0.852 56 S CB 0.188 63.455 63.200 0.112 0.000 0.802 56 S HN 0.317 nan 8.310 nan 0.000 0.481 57 S N 3.778 119.586 115.700 0.179 0.000 2.139 57 S HA 0.453 4.923 4.470 0.001 0.000 0.183 57 S C -2.828 171.856 174.600 0.139 0.000 1.473 57 S CA -0.984 57.296 58.200 0.134 0.000 1.263 57 S CB 1.187 64.444 63.200 0.095 0.000 1.170 57 S HN 0.470 nan 8.310 nan 0.000 0.430 58 P HA 0.375 nan 4.420 nan 0.000 0.281 58 P C -0.946 176.299 177.300 -0.092 0.000 1.249 58 P CA -0.634 62.456 63.100 -0.017 0.000 0.810 58 P CB 0.928 32.464 31.700 -0.273 0.000 1.008 59 R N 1.190 121.604 120.500 -0.143 0.000 2.409 59 R HA 0.506 4.846 4.340 0.001 0.000 0.313 59 R C -0.634 175.550 176.300 -0.194 0.000 0.953 59 R CA -0.948 55.080 56.100 -0.121 0.000 0.849 59 R CB 1.706 31.979 30.300 -0.045 0.000 1.171 59 R HN 0.252 nan 8.270 nan 0.000 0.458 60 V N 2.231 122.032 119.914 -0.189 0.000 2.644 60 V HA 0.360 4.480 4.120 0.001 0.000 0.295 60 V C 0.115 176.164 176.094 -0.075 0.000 1.053 60 V CA -0.441 61.764 62.300 -0.158 0.000 0.987 60 V CB 1.567 33.425 31.823 0.058 0.000 1.006 60 V HN 0.802 nan 8.190 nan 0.000 0.472 61 E N 2.691 122.836 120.200 -0.093 0.000 2.311 61 E HA 0.376 4.727 4.350 0.001 0.000 0.281 61 E C -2.203 174.363 176.600 -0.056 0.000 0.905 61 E CA -0.635 55.771 56.400 0.010 0.000 0.778 61 E CB 1.415 31.131 29.700 0.025 0.000 1.240 61 E HN 0.587 nan 8.360 nan 0.000 0.410 62 W N 3.320 124.652 121.300 0.054 0.000 2.573 62 W HA 0.508 5.168 4.660 0.001 0.000 0.326 62 W C -0.311 176.239 176.519 0.051 0.000 1.049 62 W CA -0.632 56.762 57.345 0.083 0.000 1.220 62 W CB 1.798 31.335 29.460 0.129 0.000 1.373 62 W HN 0.255 nan 8.180 nan 0.000 0.507 63 K N 3.155 123.722 120.400 0.279 0.000 2.426 63 K HA 0.343 4.664 4.320 0.001 0.000 0.254 63 K C -1.205 175.461 176.600 0.110 0.000 0.936 63 K CA -1.055 55.319 56.287 0.145 0.000 0.801 63 K CB 2.017 34.555 32.500 0.064 0.000 1.139 63 K HN 0.270 nan 8.250 nan 0.000 0.424 64 F N 2.762 122.612 119.950 -0.168 0.000 2.399 64 F HA 0.277 4.805 4.527 0.001 0.000 0.342 64 F C -0.283 175.376 175.800 -0.235 0.000 1.106 64 F CA -0.444 57.291 58.000 -0.442 0.000 1.196 64 F CB 0.839 39.606 39.000 -0.389 0.000 1.163 64 F HN 0.423 nan 8.300 nan 0.000 0.547 65 D N 4.816 124.707 120.400 -0.848 0.000 2.542 65 D HA 0.105 4.746 4.640 0.001 0.000 0.252 65 D C -1.436 174.377 176.300 -0.813 0.000 1.222 65 D CA -0.204 53.371 54.000 -0.708 0.000 0.895 65 D CB 1.427 42.065 40.800 -0.271 0.000 1.207 65 D HN 0.718 nan 8.370 nan 0.000 0.558 66 Q N 2.736 122.040 119.800 -0.827 0.000 2.644 66 Q HA 0.455 4.796 4.340 0.001 0.000 0.245 66 Q C 0.812 176.689 176.000 -0.204 0.000 1.064 66 Q CA -0.218 55.328 55.803 -0.428 0.000 0.860 66 Q CB 0.417 28.959 28.738 -0.327 0.000 1.145 66 Q HN 0.807 nan 8.270 nan 0.000 0.515 67 G N 3.751 112.469 108.800 -0.137 0.000 4.766 67 G HA2 -0.460 3.501 3.960 0.001 0.000 0.314 67 G HA3 -0.460 3.501 3.960 0.001 0.000 0.314 67 G C 0.419 175.268 174.900 -0.085 0.000 1.427 67 G CA 0.875 45.927 45.100 -0.079 0.000 1.024 67 G HN 0.730 nan 8.290 nan 0.000 0.754 68 D N -1.265 119.084 120.400 -0.085 0.000 2.473 68 D HA 0.311 4.952 4.640 0.001 0.000 0.230 68 D C 0.890 177.139 176.300 -0.085 0.000 1.097 68 D CA 1.059 55.017 54.000 -0.071 0.000 0.861 68 D CB 0.043 40.817 40.800 -0.043 0.000 1.114 68 D HN 0.533 nan 8.370 nan 0.000 0.500 69 T N 0.910 115.398 114.554 -0.111 0.000 2.728 69 T HA 0.415 4.766 4.350 0.001 0.000 0.296 69 T C -0.348 174.245 174.700 -0.178 0.000 0.940 69 T CA -0.287 61.749 62.100 -0.106 0.000 1.013 69 T CB 1.346 70.173 68.868 -0.069 0.000 0.912 69 T HN -0.007 nan 8.240 nan 0.000 0.484 70 T N 5.281 119.765 114.554 -0.118 0.000 2.829 70 T HA 0.502 4.853 4.350 0.001 0.000 0.282 70 T C 0.178 174.854 174.700 -0.040 0.000 0.990 70 T CA -0.695 61.333 62.100 -0.121 0.000 1.028 70 T CB 0.914 69.737 68.868 -0.075 0.000 0.951 70 T HN 0.342 nan 8.240 nan 0.000 0.460 71 R N 2.123 122.624 120.500 0.002 0.000 2.628 71 R HA 0.422 4.763 4.340 0.001 0.000 0.288 71 R C -1.032 175.315 176.300 0.078 0.000 0.980 71 R CA -0.867 55.297 56.100 0.107 0.000 0.891 71 R CB 2.085 32.555 30.300 0.283 0.000 1.188 71 R HN 0.513 nan 8.270 nan 0.000 0.450 72 L N 4.030 125.285 121.223 0.053 0.000 2.360 72 L HA 0.129 4.469 4.340 0.001 0.000 0.276 72 L C 0.536 177.354 176.870 -0.087 0.000 1.121 72 L CA -0.017 54.843 54.840 0.033 0.000 0.845 72 L CB 1.369 43.463 42.059 0.058 0.000 1.143 72 L HN 0.547 nan 8.230 nan 0.000 0.452 73 V N 4.078 123.919 119.914 -0.121 0.000 2.690 73 V HA 0.024 4.145 4.120 0.001 0.000 0.240 73 V C 0.343 176.351 176.094 -0.144 0.000 1.078 73 V CA 0.402 62.454 62.300 -0.413 0.000 1.102 73 V CB 1.127 32.761 31.823 -0.315 0.000 0.800 73 V HN 0.887 nan 8.190 nan 0.000 0.479 74 C N 1.298 120.635 119.300 0.062 0.000 2.783 74 C HA 0.766 5.226 4.460 0.001 0.000 0.312 74 C C -1.625 173.411 174.990 0.076 0.000 1.182 74 C CA -0.965 58.063 59.018 0.017 0.000 1.432 74 C CB 0.897 28.710 27.740 0.121 0.000 1.933 74 C HN 0.603 nan 8.230 nan 0.000 0.473 75 Y N 3.462 123.727 120.300 -0.058 0.000 2.479 75 Y HA 0.616 5.167 4.550 0.001 0.000 0.338 75 Y C 0.020 175.839 175.900 -0.135 0.000 1.055 75 Y CA -0.974 57.084 58.100 -0.071 0.000 1.023 75 Y CB 0.545 38.976 38.460 -0.048 0.000 1.287 75 Y HN 0.785 nan 8.280 nan 0.000 0.447 76 N N 3.184 121.844 118.700 -0.067 0.000 2.758 76 N HA -0.255 4.486 4.740 0.001 0.000 0.248 76 N C -0.784 174.505 175.510 -0.368 0.000 1.076 76 N CA 1.192 54.161 53.050 -0.135 0.000 0.696 76 N CB -1.299 37.199 38.487 0.018 0.000 0.979 76 N HN 0.925 nan 8.380 nan 0.000 0.550 77 N N -1.879 116.478 118.700 -0.571 0.000 2.721 77 N HA -0.245 4.495 4.740 0.001 0.000 0.249 77 N C -0.169 174.662 175.510 -1.131 0.000 1.072 77 N CA 1.551 53.878 53.050 -1.204 0.000 0.710 77 N CB -0.737 37.392 38.487 -0.597 0.000 0.993 77 N HN 0.766 nan 8.380 nan 0.000 0.547 78 K N 0.409 120.274 120.400 -0.892 0.000 2.535 78 K HA 0.365 4.686 4.320 0.001 0.000 0.251 78 K C -0.708 175.513 176.600 -0.632 0.000 0.942 78 K CA -0.710 55.179 56.287 -0.664 0.000 0.798 78 K CB 1.378 33.489 32.500 -0.648 0.000 1.267 78 K HN -0.108 nan 8.250 nan 0.000 0.434 79 I N 3.897 124.261 120.570 -0.344 0.000 2.474 79 I HA 0.047 4.217 4.170 0.001 0.000 0.287 79 I C 1.315 177.343 176.117 -0.149 0.000 1.048 79 I CA -0.003 61.176 61.300 -0.201 0.000 1.383 79 I CB 0.967 38.919 38.000 -0.080 0.000 1.412 79 I HN 0.828 nan 8.210 nan 0.000 0.531 80 T N 2.585 117.126 114.554 -0.020 0.000 2.680 80 T HA 0.237 4.587 4.350 0.001 0.000 0.314 80 T C 1.304 176.090 174.700 0.143 0.000 1.045 80 T CA 0.067 62.272 62.100 0.175 0.000 1.025 80 T CB 0.694 69.698 68.868 0.226 0.000 1.000 80 T HN 0.649 nan 8.240 nan 0.000 0.535 81 A N 1.053 123.969 122.820 0.159 0.000 1.873 81 A HA 0.004 4.325 4.320 0.001 0.000 0.215 81 A C 2.625 180.287 177.584 0.130 0.000 1.186 81 A CA 1.719 53.825 52.037 0.115 0.000 0.616 81 A CB -1.464 17.592 19.000 0.094 0.000 0.823 81 A HN 1.183 nan 8.150 nan 0.000 0.442 82 S N -1.922 113.887 115.700 0.181 0.000 2.465 82 S HA -0.166 4.305 4.470 0.001 0.000 0.241 82 S C 1.345 176.058 174.600 0.188 0.000 1.000 82 S CA 1.602 59.917 58.200 0.192 0.000 0.964 82 S CB -0.518 62.842 63.200 0.266 0.000 0.763 82 S HN 0.597 nan 8.310 nan 0.000 0.512 83 Y N 0.491 120.793 120.300 0.005 0.000 2.423 83 Y HA 0.384 4.935 4.550 0.001 0.000 0.257 83 Y C 2.052 177.909 175.900 -0.073 0.000 1.087 83 Y CA -0.825 57.249 58.100 -0.043 0.000 1.258 83 Y CB -0.203 38.217 38.460 -0.066 0.000 1.237 83 Y HN 0.250 nan 8.280 nan 0.000 0.517 84 E N 1.283 121.544 120.200 0.103 0.000 2.197 84 E HA -0.309 4.041 4.350 0.001 0.000 0.205 84 E C 0.773 177.370 176.600 -0.005 0.000 1.029 84 E CA 2.150 58.567 56.400 0.030 0.000 0.828 84 E CB -0.005 29.712 29.700 0.028 0.000 0.737 84 E HN 0.665 nan 8.360 nan 0.000 0.464 85 D N -0.947 119.446 120.400 -0.012 0.000 2.363 85 D HA -0.141 4.500 4.640 0.001 0.000 0.220 85 D C 1.127 177.399 176.300 -0.046 0.000 0.994 85 D CA 0.814 54.798 54.000 -0.027 0.000 0.890 85 D CB -0.022 40.762 40.800 -0.026 0.000 0.906 85 D HN 0.326 nan 8.370 nan 0.000 0.530 86 R N -1.065 119.394 120.500 -0.069 0.000 2.517 86 R HA 0.427 4.768 4.340 0.001 0.000 0.434 86 R C -1.439 174.756 176.300 -0.176 0.000 0.884 86 R CA -0.468 55.579 56.100 -0.088 0.000 1.090 86 R CB 0.010 30.268 30.300 -0.070 0.000 1.601 86 R HN 0.002 nan 8.270 nan 0.000 0.579 87 V N 1.127 120.919 119.914 -0.203 0.000 2.697 87 V HA 0.459 4.580 4.120 0.001 0.000 0.300 87 V C -0.491 175.480 176.094 -0.206 0.000 1.115 87 V CA -0.298 61.781 62.300 -0.370 0.000 0.912 87 V CB 2.117 33.650 31.823 -0.484 0.000 1.024 87 V HN 0.437 nan 8.190 nan 0.000 0.431 88 T N 1.559 116.003 114.554 -0.183 0.000 2.918 88 T HA 0.808 5.159 4.350 0.001 0.000 0.286 88 T C -0.728 173.933 174.700 -0.065 0.000 1.026 88 T CA -0.523 61.526 62.100 -0.086 0.000 1.031 88 T CB 2.099 70.927 68.868 -0.066 0.000 1.046 88 T HN 0.412 nan 8.240 nan 0.000 0.479 89 F N 1.514 121.385 119.950 -0.131 0.000 2.403 89 F HA 0.817 5.345 4.527 0.001 0.000 0.326 89 F C -1.149 174.617 175.800 -0.056 0.000 1.081 89 F CA -1.397 56.539 58.000 -0.106 0.000 1.041 89 F CB 0.895 39.844 39.000 -0.084 0.000 1.234 89 F HN 0.619 nan 8.300 nan 0.000 0.503 90 L N 4.444 124.788 121.223 -1.464 0.000 2.643 90 L HA 0.238 4.578 4.340 0.001 0.000 0.256 90 L C -2.145 174.038 176.870 -1.145 0.000 0.931 90 L CA -1.569 52.682 54.840 -0.981 0.000 0.895 90 L CB 2.557 44.353 42.059 -0.438 0.000 1.430 90 L HN 0.354 nan 8.230 nan 0.000 0.419 91 P HA -0.121 nan 4.420 nan 0.000 0.224 91 P C 0.924 178.214 177.300 -0.017 0.000 1.142 91 P CA 1.120 64.183 63.100 -0.060 0.000 0.778 91 P CB 0.069 31.802 31.700 0.054 0.000 0.764 92 T N -5.433 109.036 114.554 -0.141 0.000 3.129 92 T HA 0.553 4.904 4.350 0.001 0.000 0.267 92 T C 0.615 175.300 174.700 -0.023 0.000 1.018 92 T CA -0.035 62.027 62.100 -0.063 0.000 0.903 92 T CB 0.051 68.865 68.868 -0.090 0.000 1.067 92 T HN 0.192 nan 8.240 nan 0.000 0.549 93 G N 1.798 110.555 108.800 -0.072 0.000 2.348 93 G HA2 0.267 4.228 3.960 0.001 0.000 0.606 93 G HA3 0.267 4.228 3.960 0.001 0.000 0.606 93 G C -0.897 173.823 174.900 -0.301 0.000 1.466 93 G CA -0.729 44.343 45.100 -0.046 0.000 0.950 93 G HN 0.817 nan 8.290 nan 0.000 0.657 94 I N -0.659 119.608 120.570 -0.505 0.000 2.532 94 I HA 0.858 5.029 4.170 0.001 0.000 0.292 94 I C 0.498 176.428 176.117 -0.311 0.000 1.014 94 I CA -0.247 60.771 61.300 -0.471 0.000 1.340 94 I CB 1.915 39.508 38.000 -0.678 0.000 1.422 94 I HN 0.825 nan 8.210 nan 0.000 0.528 95 T N 1.942 116.359 114.554 -0.227 0.000 2.876 95 T HA 0.628 4.978 4.350 0.001 0.000 0.289 95 T C -0.803 173.846 174.700 -0.086 0.000 1.014 95 T CA -0.533 61.522 62.100 -0.075 0.000 0.986 95 T CB 1.366 70.189 68.868 -0.074 0.000 1.021 95 T HN 0.386 nan 8.240 nan 0.000 0.458 96 F N 2.270 122.142 119.950 -0.131 0.000 2.399 96 F HA 0.454 4.982 4.527 0.001 0.000 0.334 96 F C 1.825 177.578 175.800 -0.077 0.000 1.097 96 F CA -1.489 56.454 58.000 -0.095 0.000 1.076 96 F CB 1.860 40.796 39.000 -0.106 0.000 1.162 96 F HN 0.823 nan 8.300 nan 0.000 0.495 97 K N -0.034 120.413 120.400 0.077 0.000 2.097 97 K HA 0.056 4.377 4.320 0.001 0.000 0.205 97 K C 0.307 176.937 176.600 0.050 0.000 1.050 97 K CA 1.002 57.309 56.287 0.034 0.000 0.938 97 K CB 0.158 32.658 32.500 -0.000 0.000 0.718 97 K HN 0.394 nan 8.250 nan 0.000 0.442 98 S N 0.027 115.780 115.700 0.088 0.000 2.560 98 S HA 0.361 4.831 4.470 0.001 0.000 0.283 98 S C -1.201 173.433 174.600 0.056 0.000 1.141 98 S CA -0.648 57.579 58.200 0.044 0.000 0.902 98 S CB 1.553 64.761 63.200 0.013 0.000 1.104 98 S HN 0.336 nan 8.310 nan 0.000 0.454 99 V N 1.791 121.685 119.914 -0.032 0.000 2.994 99 V HA 1.035 5.156 4.120 0.001 0.000 0.318 99 V C -0.027 176.016 176.094 -0.085 0.000 1.085 99 V CA -0.016 62.217 62.300 -0.112 0.000 0.998 99 V CB 1.332 32.978 31.823 -0.295 0.000 1.063 99 V HN 1.142 nan 8.190 nan 0.000 0.447 100 T N -0.218 114.281 114.554 -0.092 0.000 2.838 100 T HA 0.525 4.876 4.350 0.001 0.000 0.292 100 T C 0.849 175.514 174.700 -0.059 0.000 1.113 100 T CA -0.644 61.421 62.100 -0.058 0.000 1.008 100 T CB 1.871 70.716 68.868 -0.037 0.000 1.259 100 T HN 0.841 nan 8.240 nan 0.000 0.520 101 R N 0.931 121.415 120.500 -0.026 0.000 2.096 101 R HA -0.070 4.271 4.340 0.001 0.000 0.235 101 R C 1.520 177.838 176.300 0.030 0.000 1.127 101 R CA 1.165 57.266 56.100 0.001 0.000 0.968 101 R CB -1.043 29.267 30.300 0.016 0.000 0.861 101 R HN 0.727 nan 8.270 nan 0.000 0.440 102 E N 1.585 121.799 120.200 0.022 0.000 2.236 102 E HA -0.198 4.153 4.350 0.001 0.000 0.205 102 E C 0.674 177.299 176.600 0.043 0.000 1.028 102 E CA 1.453 57.881 56.400 0.048 0.000 0.827 102 E CB -0.188 29.517 29.700 0.009 0.000 0.735 102 E HN 0.527 nan 8.360 nan 0.000 0.470 103 D N 0.510 120.877 120.400 -0.055 0.000 2.342 103 D HA 0.024 4.665 4.640 0.001 0.000 0.221 103 D C 0.004 176.338 176.300 0.056 0.000 1.101 103 D CA 0.141 54.030 54.000 -0.184 0.000 0.837 103 D CB 0.175 40.835 40.800 -0.233 0.000 0.938 103 D HN -0.046 nan 8.370 nan 0.000 0.508 104 T N 0.926 115.582 114.554 0.170 0.000 2.870 104 T HA 0.501 4.852 4.350 0.001 0.000 0.300 104 T C 0.711 175.697 174.700 0.477 0.000 0.989 104 T CA -0.075 62.166 62.100 0.235 0.000 1.139 104 T CB 1.588 70.540 68.868 0.140 0.000 0.920 104 T HN 0.274 nan 8.240 nan 0.000 0.537 105 G N 1.727 110.845 108.800 0.529 0.000 2.323 105 G HA2 0.399 4.360 3.960 0.001 0.000 0.291 105 G HA3 0.399 4.360 3.960 0.001 0.000 0.291 105 G C -1.158 174.021 174.900 0.466 0.000 1.278 105 G CA -0.848 44.543 45.100 0.486 0.000 0.860 105 G HN 0.522 nan 8.290 nan 0.000 0.504 106 T N 1.510 116.225 114.554 0.268 0.000 2.832 106 T HA 0.497 4.848 4.350 0.001 0.000 0.313 106 T C -1.142 173.737 174.700 0.299 0.000 1.035 106 T CA 0.070 62.333 62.100 0.273 0.000 0.950 106 T CB 0.050 68.989 68.868 0.118 0.000 0.984 106 T HN 0.305 nan 8.240 nan 0.000 0.486 107 Y N 2.291 122.773 120.300 0.303 0.000 2.404 107 Y HA 0.316 4.866 4.550 0.001 0.000 0.344 107 Y C 1.251 177.346 175.900 0.326 0.000 0.995 107 Y CA -0.841 57.507 58.100 0.412 0.000 1.201 107 Y CB 0.444 39.218 38.460 0.523 0.000 1.151 107 Y HN 0.414 nan 8.280 nan 0.000 0.517 108 T N 3.222 117.949 114.554 0.289 0.000 2.749 108 T HA 0.237 4.588 4.350 0.001 0.000 0.287 108 T C -0.544 174.054 174.700 -0.169 0.000 0.970 108 T CA -0.539 61.598 62.100 0.062 0.000 0.980 108 T CB 0.456 69.337 68.868 0.022 0.000 0.924 108 T HN 0.767 nan 8.240 nan 0.000 0.456 109 c N 6.928 125.194 118.600 -0.556 0.000 2.273 109 c HA 0.729 5.299 4.570 0.001 0.000 0.328 109 c C -0.226 173.510 174.090 -0.591 0.000 1.275 109 c CA -0.756 54.902 56.329 -1.118 0.000 1.704 109 c CB -1.564 39.891 42.510 -1.758 0.000 2.326 109 c HN 0.894 nan 8.230 nan 0.000 0.517 110 M N 5.895 125.219 119.600 -0.460 0.000 2.311 110 M HA 0.524 5.004 4.480 0.001 0.000 0.325 110 M C -0.853 175.267 176.300 -0.301 0.000 1.061 110 M CA -0.453 54.678 55.300 -0.282 0.000 0.957 110 M CB 2.041 34.620 32.600 -0.034 0.000 1.646 110 M HN 0.338 nan 8.290 nan 0.000 0.434 111 V N 1.713 121.412 119.914 -0.358 0.000 2.380 111 V HA 0.399 4.520 4.120 0.001 0.000 0.286 111 V C -0.505 175.456 176.094 -0.221 0.000 1.015 111 V CA -0.500 61.506 62.300 -0.490 0.000 0.834 111 V CB 1.507 32.774 31.823 -0.926 0.000 1.009 111 V HN 0.912 nan 8.190 nan 0.000 0.428 112 S N 3.095 118.794 115.700 -0.002 0.000 2.509 112 S HA 0.628 5.099 4.470 0.001 0.000 0.297 112 S C -0.248 174.513 174.600 0.268 0.000 1.118 112 S CA -0.441 57.933 58.200 0.290 0.000 1.074 112 S CB 1.803 65.141 63.200 0.231 0.000 1.038 112 S HN 0.848 nan 8.310 nan 0.000 0.498 113 E N 1.878 122.344 120.200 0.444 0.000 2.622 113 E HA 0.263 4.614 4.350 0.001 0.000 0.255 113 E C -0.632 176.074 176.600 0.177 0.000 1.313 113 E CA -0.233 56.393 56.400 0.377 0.000 1.011 113 E CB 0.394 30.239 29.700 0.241 0.000 1.173 113 E HN 0.524 nan 8.360 nan 0.000 0.601 114 E N -0.135 120.142 120.200 0.129 0.000 2.152 114 E HA 0.358 4.709 4.350 0.001 0.000 0.285 114 E C 0.118 176.751 176.600 0.055 0.000 1.043 114 E CA 0.613 57.059 56.400 0.077 0.000 0.839 114 E CB 0.807 30.547 29.700 0.066 0.000 1.069 114 E HN 0.758 nan 8.360 nan 0.000 0.399 115 G N 2.594 111.418 108.800 0.040 0.000 2.253 115 G HA2 -0.249 3.712 3.960 0.001 0.000 0.209 115 G HA3 -0.249 3.712 3.960 0.001 0.000 0.209 115 G C 0.874 175.785 174.900 0.019 0.000 0.997 115 G CA 0.047 45.161 45.100 0.024 0.000 0.640 115 G HN 1.053 nan 8.290 nan 0.000 0.496 116 G N 0.649 109.472 108.800 0.038 0.000 2.153 116 G HA2 -0.284 3.676 3.960 0.001 0.000 0.252 116 G HA3 -0.284 3.676 3.960 0.001 0.000 0.252 116 G C 1.019 175.937 174.900 0.030 0.000 0.994 116 G CA 1.230 46.347 45.100 0.030 0.000 0.698 116 G HN 1.705 nan 8.290 nan 0.000 0.521 117 N N -0.521 118.199 118.700 0.032 0.000 2.415 117 N HA 0.074 4.815 4.740 0.001 0.000 0.176 117 N C 0.468 175.992 175.510 0.023 0.000 1.042 117 N CA 0.835 53.895 53.050 0.018 0.000 0.902 117 N CB 0.210 38.697 38.487 0.001 0.000 0.986 117 N HN 0.308 nan 8.380 nan 0.000 0.447 118 S N 0.208 115.929 115.700 0.034 0.000 2.498 118 S HA 0.368 4.839 4.470 0.001 0.000 0.317 118 S C -1.755 172.969 174.600 0.207 0.000 1.090 118 S CA -0.599 57.589 58.200 -0.021 0.000 1.089 118 S CB 1.091 64.116 63.200 -0.292 0.000 0.997 118 S HN 0.365 nan 8.310 nan 0.000 0.470 119 Y N 1.729 122.070 120.300 0.068 0.000 2.433 119 Y HA 0.657 5.208 4.550 0.001 0.000 0.337 119 Y C -0.178 175.827 175.900 0.175 0.000 1.026 119 Y CA -0.624 57.569 58.100 0.155 0.000 1.037 119 Y CB 1.290 39.792 38.460 0.070 0.000 1.245 119 Y HN 0.732 nan 8.280 nan 0.000 0.443 120 G N 3.762 112.365 108.800 -0.328 0.000 2.569 120 G HA2 0.632 4.592 3.960 0.001 0.000 0.300 120 G HA3 0.632 4.592 3.960 0.001 0.000 0.300 120 G C -1.900 172.623 174.900 -0.628 0.000 1.269 120 G CA -0.789 44.125 45.100 -0.310 0.000 0.959 120 G HN 0.625 nan 8.290 nan 0.000 0.478 121 E N -1.147 118.826 120.200 -0.379 0.000 2.401 121 E HA 0.454 4.805 4.350 0.001 0.000 0.283 121 E C -2.351 174.145 176.600 -0.173 0.000 1.053 121 E CA -0.650 55.551 56.400 -0.331 0.000 0.842 121 E CB 2.763 32.244 29.700 -0.364 0.000 1.222 121 E HN 0.776 nan 8.360 nan 0.000 0.429 122 V N 3.077 122.892 119.914 -0.165 0.000 3.000 122 V HA 0.497 4.618 4.120 0.001 0.000 0.300 122 V C -1.805 174.244 176.094 -0.075 0.000 1.251 122 V CA -0.606 61.644 62.300 -0.084 0.000 0.972 122 V CB 2.109 33.902 31.823 -0.049 0.000 1.065 122 V HN 0.660 nan 8.190 nan 0.000 0.431 123 K N 3.992 124.394 120.400 0.004 0.000 2.138 123 K HA 0.822 5.143 4.320 0.001 0.000 0.263 123 K C -1.289 175.387 176.600 0.126 0.000 0.965 123 K CA -0.637 55.691 56.287 0.069 0.000 0.868 123 K CB 2.222 34.765 32.500 0.072 0.000 1.083 123 K HN 0.495 nan 8.250 nan 0.000 0.443 124 V N 2.775 122.824 119.914 0.226 0.000 2.540 124 V HA 0.298 4.419 4.120 0.001 0.000 0.302 124 V C -0.622 175.617 176.094 0.241 0.000 1.035 124 V CA -0.902 61.530 62.300 0.220 0.000 0.873 124 V CB 1.741 33.727 31.823 0.273 0.000 0.992 124 V HN 0.625 nan 8.190 nan 0.000 0.428 125 K N 3.501 123.997 120.400 0.160 0.000 2.263 125 K HA 0.595 4.916 4.320 0.001 0.000 0.272 125 K C -1.111 175.552 176.600 0.106 0.000 1.033 125 K CA -0.561 55.824 56.287 0.164 0.000 0.884 125 K CB 1.250 33.819 32.500 0.115 0.000 1.107 125 K HN 0.529 nan 8.250 nan 0.000 0.460 126 L N 6.082 127.382 121.223 0.128 0.000 2.282 126 L HA 0.472 4.812 4.340 0.001 0.000 0.288 126 L C -1.179 175.713 176.870 0.038 0.000 1.033 126 L CA -0.321 54.517 54.840 -0.004 0.000 0.807 126 L CB 0.970 42.906 42.059 -0.204 0.000 1.209 126 L HN 0.525 nan 8.230 nan 0.000 0.423 127 I N 7.044 127.608 120.570 -0.010 0.000 2.437 127 I HA 0.291 4.462 4.170 0.001 0.000 0.279 127 I C -0.324 175.775 176.117 -0.030 0.000 1.028 127 I CA -0.517 60.786 61.300 0.004 0.000 1.142 127 I CB 1.250 39.256 38.000 0.011 0.000 1.266 127 I HN 0.243 nan 8.210 nan 0.000 0.461 128 V N 6.622 126.517 119.914 -0.031 0.000 2.607 128 V HA 0.424 4.545 4.120 0.001 0.000 0.289 128 V C 0.469 176.550 176.094 -0.022 0.000 1.053 128 V CA -0.550 61.720 62.300 -0.050 0.000 0.996 128 V CB 1.605 33.390 31.823 -0.064 0.000 0.995 128 V HN 0.415 nan 8.190 nan 0.000 0.476 129 L N 0.000 121.208 121.223 -0.025 0.000 2.949 129 L HA 0.000 4.341 4.340 0.001 0.000 0.249 129 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 129 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502