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 3oh5_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 1.074 123.894 122.820 0.000 0.000 2.917 2 A HA 0.406 4.726 4.320 -0.000 0.000 0.286 2 A C 0.356 177.940 177.584 0.000 0.000 1.435 2 A CA 1.623 53.660 52.037 0.000 0.000 0.737 2 A CB -3.232 15.769 19.000 0.000 0.000 1.049 2 A HN 2.962 nan 8.150 nan 0.000 0.483 3 H N -1.195 117.875 119.070 0.000 0.000 2.562 3 H HA 0.893 5.449 4.556 -0.000 0.000 0.352 3 H C 0.422 175.750 175.328 0.000 0.000 1.125 3 H CA 1.160 57.208 56.048 0.000 0.000 1.379 3 H CB 0.514 30.276 29.762 0.000 0.000 1.464 3 H HN 1.894 nan 8.280 nan 0.000 0.563 4 K N -0.030 120.370 120.400 0.000 0.000 2.220 4 K HA 0.934 5.254 4.320 -0.000 0.000 0.265 4 K C 0.726 177.326 176.600 0.000 0.000 0.988 4 K CA 0.296 56.583 56.287 0.000 0.000 1.369 4 K CB -0.538 31.962 32.500 0.000 0.000 2.234 4 K HN 1.831 nan 8.250 nan 0.000 0.900 5 K N -0.070 120.331 120.400 0.001 0.000 2.517 5 K HA 0.475 4.795 4.320 -0.000 0.000 0.256 5 K C 0.006 176.606 176.600 0.001 0.000 1.588 5 K CA -0.001 56.286 56.287 0.001 0.000 0.828 5 K CB -0.012 32.488 32.500 0.001 0.000 1.398 5 K HN 1.565 nan 8.250 nan 0.000 0.448 6 G N 0.014 108.814 108.800 0.001 0.000 2.467 6 G HA2 0.754 4.714 3.960 -0.000 0.000 0.257 6 G HA3 0.754 4.714 3.960 -0.000 0.000 0.257 6 G C 0.365 175.265 174.900 0.001 0.000 1.227 6 G CA 0.230 45.331 45.100 0.001 0.000 0.835 6 G HN 1.780 nan 8.290 nan 0.000 0.556 7 L N 1.294 122.518 121.223 0.001 0.000 2.272 7 L HA 0.822 5.162 4.340 -0.000 0.000 0.289 7 L C 1.121 177.992 176.870 0.001 0.000 1.032 7 L CA -0.393 54.447 54.840 0.001 0.000 0.810 7 L CB 1.268 43.328 42.059 0.001 0.000 1.205 7 L HN 0.978 nan 8.230 nan 0.000 0.422 8 G N 1.983 110.784 108.800 0.001 0.000 3.401 8 G HA2 0.455 4.415 3.960 -0.000 0.000 0.251 8 G HA3 0.455 4.415 3.960 -0.000 0.000 0.251 8 G C 0.947 175.847 174.900 0.001 0.000 0.960 8 G CA 0.649 45.750 45.100 0.001 0.000 1.900 8 G HN 1.594 nan 8.290 nan 0.000 0.645 9 S N 0.592 116.292 115.700 0.001 0.000 3.054 9 S HA 0.221 4.691 4.470 -0.000 0.000 0.243 9 S C 1.179 175.780 174.600 0.001 0.000 1.013 9 S CA 0.049 58.250 58.200 0.001 0.000 1.119 9 S CB -0.339 62.862 63.200 0.001 0.000 0.838 9 S HN 0.317 nan 8.310 nan 0.000 0.505 10 T N 0.817 115.372 114.554 0.001 0.000 2.884 10 T HA 0.415 4.765 4.350 -0.000 0.000 0.298 10 T C 1.000 175.701 174.700 0.002 0.000 0.998 10 T CA -0.181 61.920 62.100 0.002 0.000 1.124 10 T CB 1.337 70.206 68.868 0.002 0.000 0.931 10 T HN 0.488 nan 8.240 nan 0.000 0.531 11 R N 1.129 121.630 120.500 0.002 0.000 2.513 11 R HA 0.210 4.550 4.340 -0.000 0.000 0.245 11 R C 1.249 177.550 176.300 0.002 0.000 0.908 11 R CA -0.196 55.905 56.100 0.002 0.000 1.023 11 R CB 0.306 30.607 30.300 0.002 0.000 1.338 11 R HN 0.326 nan 8.270 nan 0.000 0.575 12 N N 0.873 119.574 118.700 0.002 0.000 2.515 12 N HA 0.010 4.750 4.740 -0.000 0.000 0.191 12 N C 0.487 175.998 175.510 0.003 0.000 1.182 12 N CA 0.491 53.542 53.050 0.002 0.000 0.879 12 N CB 0.086 38.575 38.487 0.002 0.000 0.984 12 N HN 0.173 nan 8.380 nan 0.000 0.453 13 G N 0.451 109.252 108.800 0.002 0.000 2.614 13 G HA2 0.354 4.314 3.960 -0.000 0.000 0.239 13 G HA3 0.354 4.314 3.960 -0.000 0.000 0.239 13 G C -0.083 174.819 174.900 0.003 0.000 1.240 13 G CA -0.175 44.927 45.100 0.003 0.000 0.842 13 G HN 0.287 nan 8.290 nan 0.000 0.584 14 R N -0.049 120.453 120.500 0.003 0.000 8.347 14 R HA 0.014 4.354 4.340 -0.000 0.000 0.238 14 R C -2.193 174.109 176.300 0.004 0.000 0.834 14 R CA -0.455 55.647 56.100 0.004 0.000 2.005 14 R CB -0.385 29.917 30.300 0.004 0.000 1.161 14 R HN 0.856 nan 8.270 nan 0.000 0.985 15 D N 0.574 120.977 120.400 0.004 0.000 2.721 15 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 15 D C -1.010 175.294 176.300 0.006 0.000 1.208 15 D CA -0.115 53.889 54.000 0.005 0.000 0.755 15 D CB 1.848 42.652 40.800 0.005 0.000 1.732 15 D HN 0.339 nan 8.370 nan 0.000 0.490 16 S N 1.212 116.916 115.700 0.007 0.000 2.589 16 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 16 S C -0.177 174.427 174.600 0.007 0.000 1.342 16 S CA -0.660 57.544 58.200 0.007 0.000 1.005 16 S CB 0.563 63.768 63.200 0.009 0.000 0.909 16 S HN 0.397 nan 8.310 nan 0.000 0.555 17 Q N 0.950 120.754 119.800 0.007 0.000 2.279 17 Q HA 0.598 4.938 4.340 -0.000 0.000 0.256 17 Q C -0.288 175.717 176.000 0.008 0.000 0.937 17 Q CA -0.824 54.982 55.803 0.006 0.000 0.933 17 Q CB 0.578 29.319 28.738 0.005 0.000 1.189 17 Q HN 0.635 nan 8.270 nan 0.000 0.417 18 A N 3.405 126.230 122.820 0.008 0.000 2.600 18 A HA -0.102 4.218 4.320 -0.000 0.000 0.244 18 A C 0.384 177.974 177.584 0.009 0.000 1.016 18 A CA 0.091 52.133 52.037 0.009 0.000 0.778 18 A CB 0.074 19.079 19.000 0.009 0.000 0.920 18 A HN 0.657 nan 8.150 nan 0.000 0.513 19 K N 1.927 122.334 120.400 0.011 0.000 2.410 19 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 19 K C 0.211 176.818 176.600 0.011 0.000 1.023 19 K CA -0.070 56.224 56.287 0.012 0.000 1.149 19 K CB 0.087 32.597 32.500 0.016 0.000 0.859 19 K HN 0.757 nan 8.250 nan 0.000 0.514 20 R N 0.447 120.954 120.500 0.010 0.000 3.188 20 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 20 R C 0.011 176.315 176.300 0.006 0.000 0.918 20 R CA 0.403 56.508 56.100 0.008 0.000 0.629 20 R CB -3.060 27.244 30.300 0.005 0.000 1.087 20 R HN 0.227 nan 8.270 nan 0.000 0.462 21 L N -0.274 120.955 121.223 0.010 0.000 2.567 21 L HA 0.714 5.054 4.340 -0.000 0.000 0.238 21 L C 1.454 178.321 176.870 -0.005 0.000 1.168 21 L CA 0.383 55.227 54.840 0.006 0.000 0.817 21 L CB 0.733 42.802 42.059 0.016 0.000 1.409 21 L HN 0.629 nan 8.230 nan 0.000 0.502 22 G N -1.047 107.739 108.800 -0.024 0.000 2.479 22 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.686 22 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.686 22 G C -1.152 173.664 174.900 -0.140 0.000 1.295 22 G CA -0.924 44.145 45.100 -0.051 0.000 0.922 22 G HN 0.403 nan 8.290 nan 0.000 0.582 23 V N 1.349 121.135 119.914 -0.214 0.000 2.673 23 V HA 0.287 4.407 4.120 -0.000 0.000 0.303 23 V C 1.108 176.970 176.094 -0.385 0.000 1.046 23 V CA 0.582 62.669 62.300 -0.355 0.000 1.126 23 V CB 1.424 32.992 31.823 -0.425 0.000 0.934 23 V HN 0.741 nan 8.190 nan 0.000 0.487 24 K N 3.191 123.390 120.400 -0.334 0.000 2.373 24 K HA 0.306 4.626 4.320 -0.000 0.000 0.200 24 K C 0.231 176.661 176.600 -0.284 0.000 1.054 24 K CA -0.007 56.130 56.287 -0.251 0.000 1.065 24 K CB 0.667 33.095 32.500 -0.122 0.000 0.886 24 K HN 0.420 nan 8.250 nan 0.000 0.546 25 R N 0.179 120.461 120.500 -0.364 0.000 2.533 25 R HA 0.337 4.677 4.340 -0.000 0.000 0.288 25 R C -1.114 175.069 176.300 -0.196 0.000 1.039 25 R CA -0.646 55.331 56.100 -0.206 0.000 0.909 25 R CB 0.783 31.052 30.300 -0.051 0.000 1.195 25 R HN -0.062 nan 8.270 nan 0.000 0.438 26 Y N 0.416 120.790 120.300 0.123 0.000 2.419 26 Y HA 0.240 4.790 4.550 -0.000 0.000 0.328 26 Y C 1.220 177.240 175.900 0.200 0.000 1.162 26 Y CA -0.574 57.587 58.100 0.103 0.000 1.174 26 Y CB 1.086 39.535 38.460 -0.020 0.000 1.228 26 Y HN 0.470 nan 8.280 nan 0.000 0.473 27 E N 0.879 121.308 120.200 0.382 0.000 2.568 27 E HA 0.049 4.399 4.350 -0.000 0.000 0.262 27 E C 0.837 177.579 176.600 0.237 0.000 0.961 27 E CA 1.333 57.984 56.400 0.418 0.000 0.945 27 E CB 0.052 29.956 29.700 0.340 0.000 0.924 27 E HN 0.951 nan 8.360 nan 0.000 0.467 28 G N 3.365 112.283 108.800 0.196 0.000 2.159 28 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 28 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 28 G C 0.108 175.074 174.900 0.109 0.000 0.977 28 G CA 0.415 45.591 45.100 0.127 0.000 0.652 28 G HN 0.565 nan 8.290 nan 0.000 0.531 29 Q N 0.153 120.030 119.800 0.128 0.000 2.278 29 Q HA 0.552 4.892 4.340 -0.000 0.000 0.257 29 Q C 0.620 176.667 176.000 0.078 0.000 0.928 29 Q CA -0.691 55.173 55.803 0.103 0.000 0.932 29 Q CB 1.840 30.651 28.738 0.122 0.000 1.221 29 Q HN 0.227 nan 8.270 nan 0.000 0.434 30 V N 3.751 123.701 119.914 0.060 0.000 2.740 30 V HA 0.203 4.323 4.120 -0.000 0.000 0.303 30 V C 0.286 176.406 176.094 0.043 0.000 1.054 30 V CA -0.065 62.263 62.300 0.047 0.000 1.106 30 V CB 0.602 32.448 31.823 0.038 0.000 0.957 30 V HN 0.605 nan 8.190 nan 0.000 0.486 31 V N 3.341 123.277 119.914 0.038 0.000 3.159 31 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 31 V C -0.638 175.474 176.094 0.031 0.000 1.190 31 V CA -1.240 61.080 62.300 0.034 0.000 1.037 31 V CB 2.467 34.310 31.823 0.033 0.000 1.060 31 V HN 0.826 nan 8.190 nan 0.000 0.437 32 R N 2.010 122.529 120.500 0.031 0.000 2.540 32 R HA 0.785 5.125 4.340 -0.000 0.000 0.287 32 R C 0.085 176.409 176.300 0.040 0.000 0.980 32 R CA -0.150 55.968 56.100 0.030 0.000 0.966 32 R CB 1.872 32.186 30.300 0.024 0.000 1.106 32 R HN 1.164 nan 8.270 nan 0.000 0.480 33 A N 1.220 124.066 122.820 0.042 0.000 2.548 33 A HA 0.375 4.695 4.320 -0.000 0.000 0.247 33 A C 1.233 178.862 177.584 0.075 0.000 1.067 33 A CA 1.108 53.182 52.037 0.062 0.000 0.757 33 A CB -0.420 18.612 19.000 0.054 0.000 0.996 33 A HN 0.966 nan 8.150 nan 0.000 0.504 34 G N 2.430 111.306 108.800 0.127 0.000 2.339 34 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.209 34 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.209 34 G C 0.297 175.248 174.900 0.085 0.000 1.015 34 G CA 0.025 45.185 45.100 0.101 0.000 0.635 34 G HN 0.862 nan 8.290 nan 0.000 0.499 35 N N 1.869 120.613 118.700 0.073 0.000 2.292 35 N HA 0.274 5.014 4.740 -0.000 0.000 0.258 35 N C 0.563 176.126 175.510 0.087 0.000 1.261 35 N CA 0.505 53.587 53.050 0.053 0.000 0.845 35 N CB 0.582 39.093 38.487 0.039 0.000 1.064 35 N HN 0.655 nan 8.380 nan 0.000 0.471 36 I N 2.563 123.165 120.570 0.053 0.000 2.499 36 I HA 0.157 4.327 4.170 -0.000 0.000 0.296 36 I C 0.069 176.197 176.117 0.019 0.000 0.992 36 I CA -0.184 61.161 61.300 0.077 0.000 1.297 36 I CB 0.907 38.932 38.000 0.043 0.000 1.410 36 I HN 0.562 nan 8.210 nan 0.000 0.507 37 L N 6.196 127.420 121.223 0.003 0.000 2.685 37 L HA 0.336 4.676 4.340 -0.000 0.000 0.235 37 L C -0.219 176.573 176.870 -0.130 0.000 1.070 37 L CA 0.222 55.020 54.840 -0.069 0.000 0.888 37 L CB 0.440 42.445 42.059 -0.091 0.000 1.203 37 L HN 0.443 nan 8.230 nan 0.000 0.499 38 V N 0.291 120.144 119.914 -0.102 0.000 2.891 38 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 38 V C -1.021 175.035 176.094 -0.064 0.000 1.171 38 V CA -0.763 61.444 62.300 -0.154 0.000 0.943 38 V CB 2.484 34.160 31.823 -0.246 0.000 1.037 38 V HN 0.045 nan 8.190 nan 0.000 0.427 39 R N 3.722 124.183 120.500 -0.065 0.000 2.439 39 R HA 0.726 5.066 4.340 -0.000 0.000 0.310 39 R C -0.847 175.457 176.300 0.007 0.000 0.955 39 R CA -0.440 55.656 56.100 -0.007 0.000 0.853 39 R CB 2.108 32.401 30.300 -0.011 0.000 1.171 39 R HN 1.028 nan 8.270 nan 0.000 0.449 40 Q N 0.730 120.563 119.800 0.055 0.000 2.426 40 Q HA 0.446 4.786 4.340 -0.000 0.000 0.278 40 Q C -0.263 175.777 176.000 0.066 0.000 1.007 40 Q CA -1.009 54.826 55.803 0.053 0.000 0.850 40 Q CB 1.522 30.296 28.738 0.060 0.000 1.427 40 Q HN 0.171 nan 8.270 nan 0.000 0.391 41 R N 1.359 121.868 120.500 0.014 0.000 2.055 41 R HA 0.159 4.499 4.340 -0.000 0.000 0.228 41 R C 1.209 177.411 176.300 -0.163 0.000 1.143 41 R CA 1.792 57.891 56.100 -0.001 0.000 0.945 41 R CB -0.771 29.521 30.300 -0.013 0.000 0.841 41 R HN 0.674 nan 8.270 nan 0.000 0.429 42 G N -1.373 107.238 108.800 -0.315 0.000 3.075 42 G HA2 0.114 4.074 3.960 -0.000 0.000 0.156 42 G HA3 0.114 4.074 3.960 -0.000 0.000 0.156 42 G C -0.066 174.302 174.900 -0.888 0.000 1.403 42 G CA 0.052 44.721 45.100 -0.719 0.000 1.033 42 G HN 0.215 nan 8.290 nan 0.000 0.589 43 T N -0.071 114.118 114.554 -0.609 0.000 3.223 43 T HA 0.180 4.530 4.350 -0.000 0.000 0.259 43 T C 2.041 176.644 174.700 -0.162 0.000 1.015 43 T CA -0.095 61.809 62.100 -0.327 0.000 0.908 43 T CB -0.455 68.285 68.868 -0.213 0.000 1.054 43 T HN 0.410 nan 8.240 nan 0.000 0.567 44 R N 0.163 120.595 120.500 -0.113 0.000 2.196 44 R HA -0.143 4.197 4.340 -0.000 0.000 0.259 44 R C -0.236 175.989 176.300 -0.125 0.000 1.154 44 R CA 1.464 57.536 56.100 -0.047 0.000 0.976 44 R CB -0.247 30.128 30.300 0.125 0.000 0.888 44 R HN 0.348 nan 8.270 nan 0.000 0.453 45 F N 0.355 120.236 119.950 -0.115 0.000 2.482 45 F HA 0.367 4.894 4.527 -0.000 0.000 0.331 45 F C 0.071 175.732 175.800 -0.231 0.000 1.115 45 F CA -0.976 56.934 58.000 -0.149 0.000 0.955 45 F CB 1.599 40.553 39.000 -0.077 0.000 1.136 45 F HN -0.292 nan 8.300 nan 0.000 0.452 46 K N 3.726 123.947 120.400 -0.299 0.000 2.118 46 K HA 0.487 4.807 4.320 -0.000 0.000 0.254 46 K C -2.784 173.627 176.600 -0.315 0.000 0.961 46 K CA -1.977 54.080 56.287 -0.383 0.000 0.876 46 K CB 1.183 33.257 32.500 -0.711 0.000 1.077 46 K HN 0.206 nan 8.250 nan 0.000 0.440 47 P HA 0.055 nan 4.420 nan 0.000 0.276 47 P C -0.424 176.810 177.300 -0.109 0.000 1.243 47 P CA -0.029 62.979 63.100 -0.152 0.000 0.768 47 P CB 1.204 32.823 31.700 -0.135 0.000 0.856 48 G N 3.223 111.848 108.800 -0.292 0.000 2.940 48 G HA2 0.289 4.249 3.960 -0.000 0.000 0.164 48 G HA3 0.289 4.249 3.960 -0.000 0.000 0.164 48 G C -0.684 174.094 174.900 -0.203 0.000 1.326 48 G CA -0.843 43.952 45.100 -0.507 0.000 1.020 48 G HN 0.311 nan 8.290 nan 0.000 0.586 49 K N 1.645 122.099 120.400 0.090 0.000 2.402 49 K HA 0.059 4.379 4.320 -0.000 0.000 0.279 49 K C -0.418 176.197 176.600 0.025 0.000 1.082 49 K CA 0.347 56.717 56.287 0.138 0.000 1.080 49 K CB -0.042 32.598 32.500 0.233 0.000 0.899 49 K HN 0.433 nan 8.250 nan 0.000 0.469 50 N N 0.764 119.447 118.700 -0.029 0.000 2.806 50 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 50 N C -1.562 173.871 175.510 -0.128 0.000 1.081 50 N CA 0.533 53.549 53.050 -0.058 0.000 0.680 50 N CB -0.919 37.557 38.487 -0.019 0.000 0.941 50 N HN 0.210 nan 8.380 nan 0.000 0.554 51 V N -0.197 119.594 119.914 -0.205 0.000 2.610 51 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 51 V C 0.936 176.745 176.094 -0.474 0.000 1.067 51 V CA -0.410 61.691 62.300 -0.332 0.000 0.894 51 V CB 1.865 33.526 31.823 -0.271 0.000 1.015 51 V HN 0.371 nan 8.190 nan 0.000 0.432 52 G N 3.485 111.708 108.800 -0.961 0.000 2.588 52 G HA2 0.695 4.655 3.960 -0.000 0.000 0.281 52 G HA3 0.695 4.655 3.960 -0.000 0.000 0.281 52 G C -0.578 173.872 174.900 -0.750 0.000 1.236 52 G CA -0.530 43.921 45.100 -1.083 0.000 0.969 52 G HN 0.798 nan 8.290 nan 0.000 0.504 53 M N 0.694 120.198 119.600 -0.161 0.000 2.221 53 M HA 0.499 4.979 4.480 -0.000 0.000 0.259 53 M C 0.048 176.494 176.300 0.244 0.000 1.001 53 M CA -0.480 54.894 55.300 0.125 0.000 1.009 53 M CB 1.257 33.880 32.600 0.038 0.000 1.939 53 M HN 0.771 nan 8.290 nan 0.000 0.477 54 G N 3.011 111.994 108.800 0.304 0.000 2.651 54 G HA2 0.289 4.249 3.960 -0.000 0.000 0.260 54 G HA3 0.289 4.249 3.960 -0.000 0.000 0.260 54 G C 0.312 175.180 174.900 -0.055 0.000 1.216 54 G CA -0.687 44.470 45.100 0.095 0.000 0.913 54 G HN 0.974 nan 8.290 nan 0.000 0.535 55 R N -0.050 120.393 120.500 -0.095 0.000 2.165 55 R HA -0.172 4.168 4.340 -0.000 0.000 0.254 55 R C 1.076 177.209 176.300 -0.277 0.000 1.153 55 R CA 1.851 57.850 56.100 -0.169 0.000 0.971 55 R CB -0.218 30.015 30.300 -0.113 0.000 0.878 55 R HN 0.682 nan 8.270 nan 0.000 0.449 56 D N -0.710 119.592 120.400 -0.164 0.000 2.587 56 D HA 0.001 4.641 4.640 -0.000 0.000 0.233 56 D C -0.320 176.019 176.300 0.065 0.000 1.213 56 D CA -0.536 53.411 54.000 -0.087 0.000 0.827 56 D CB -0.305 40.496 40.800 0.003 0.000 1.006 56 D HN 0.169 nan 8.370 nan 0.000 0.490 57 F N -0.661 119.307 119.950 0.030 0.000 3.006 57 F HA -0.238 4.289 4.527 -0.000 0.000 0.289 57 F C 0.307 176.131 175.800 0.041 0.000 0.772 57 F CA 0.671 58.690 58.000 0.031 0.000 1.162 57 F CB -2.637 36.376 39.000 0.022 0.000 1.382 57 F HN -0.037 nan 8.300 nan 0.000 0.406 58 T N 3.012 117.672 114.554 0.177 0.000 2.814 58 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 58 T C 0.507 175.344 174.700 0.229 0.000 0.956 58 T CA -0.336 61.858 62.100 0.157 0.000 1.123 58 T CB 0.892 69.822 68.868 0.103 0.000 0.902 58 T HN 0.108 nan 8.240 nan 0.000 0.528 59 L N 4.986 126.299 121.223 0.150 0.000 2.307 59 L HA 0.736 5.076 4.340 -0.000 0.000 0.282 59 L C -0.393 176.568 176.870 0.151 0.000 1.051 59 L CA -0.956 53.928 54.840 0.073 0.000 0.804 59 L CB 0.682 42.707 42.059 -0.056 0.000 1.197 59 L HN 0.691 nan 8.230 nan 0.000 0.431 60 F N 0.308 120.227 119.950 -0.051 0.000 2.631 60 F HA 0.823 5.350 4.527 0.000 0.000 0.308 60 F C -0.184 175.591 175.800 -0.041 0.000 1.097 60 F CA -1.332 56.639 58.000 -0.047 0.000 0.952 60 F CB 1.086 40.064 39.000 -0.036 0.000 1.307 60 F HN 0.459 nan 8.300 nan 0.000 0.450 61 A N 2.296 125.172 122.820 0.095 0.000 2.511 61 A HA 0.427 4.747 4.320 -0.000 0.000 0.242 61 A C 0.250 177.867 177.584 0.055 0.000 1.069 61 A CA -0.251 51.798 52.037 0.019 0.000 0.763 61 A CB 0.175 19.204 19.000 0.049 0.000 1.001 61 A HN 0.995 nan 8.150 nan 0.000 0.498 62 L N 2.227 123.432 121.223 -0.030 0.000 2.556 62 L HA 0.187 4.527 4.340 -0.000 0.000 0.226 62 L C 0.337 177.224 176.870 0.029 0.000 1.089 62 L CA 0.334 55.178 54.840 0.006 0.000 0.864 62 L CB 0.310 42.329 42.059 -0.067 0.000 1.067 62 L HN 0.731 nan 8.230 nan 0.000 0.477 63 V N -5.592 114.333 119.914 0.019 0.000 3.182 63 V HA 0.512 4.632 4.120 -0.000 0.000 0.308 63 V C -1.516 174.593 176.094 0.025 0.000 1.240 63 V CA -1.100 61.214 62.300 0.023 0.000 1.063 63 V CB 1.984 33.816 31.823 0.015 0.000 1.076 63 V HN -0.149 nan 8.190 nan 0.000 0.446 64 D N 1.664 122.079 120.400 0.025 0.000 2.365 64 D HA 0.697 5.337 4.640 -0.000 0.000 0.237 64 D C 0.381 176.695 176.300 0.023 0.000 1.190 64 D CA 1.175 55.190 54.000 0.025 0.000 0.867 64 D CB 0.906 41.719 40.800 0.023 0.000 1.050 64 D HN 1.188 nan 8.370 nan 0.000 0.491 65 G N -0.013 108.802 108.800 0.026 0.000 2.619 65 G HA2 0.439 4.399 3.960 -0.000 0.000 0.305 65 G HA3 0.439 4.399 3.960 -0.000 0.000 0.305 65 G C -1.218 173.704 174.900 0.036 0.000 1.330 65 G CA -0.627 44.490 45.100 0.028 0.000 0.789 65 G HN 0.258 nan 8.290 nan 0.000 0.487 66 V N 0.549 120.487 119.914 0.040 0.000 2.546 66 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 66 V C 0.625 176.759 176.094 0.066 0.000 1.050 66 V CA -0.497 61.836 62.300 0.055 0.000 0.981 66 V CB 1.303 33.159 31.823 0.054 0.000 0.990 66 V HN 0.539 nan 8.190 nan 0.000 0.474 67 V N 5.071 125.037 119.914 0.087 0.000 2.715 67 V HA 0.301 4.421 4.120 -0.000 0.000 0.299 67 V C 0.241 176.424 176.094 0.149 0.000 1.054 67 V CA -0.295 62.064 62.300 0.098 0.000 1.077 67 V CB 0.815 32.721 31.823 0.139 0.000 0.972 67 V HN 1.078 nan 8.190 nan 0.000 0.484 68 E N 2.935 123.216 120.200 0.133 0.000 2.314 68 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 68 E C -1.810 174.920 176.600 0.217 0.000 0.884 68 E CA -0.773 55.747 56.400 0.200 0.000 0.753 68 E CB 1.948 31.710 29.700 0.104 0.000 1.213 68 E HN 0.334 nan 8.360 nan 0.000 0.432 69 F N 0.943 121.013 119.950 0.200 0.000 2.470 69 F HA 0.420 4.947 4.527 -0.000 0.000 0.329 69 F C 0.226 176.165 175.800 0.232 0.000 1.072 69 F CA -0.431 57.723 58.000 0.258 0.000 0.989 69 F CB 2.258 41.400 39.000 0.237 0.000 1.193 69 F HN 0.473 nan 8.300 nan 0.000 0.481 70 Q N 1.805 121.860 119.800 0.424 0.000 2.289 70 Q HA 0.278 4.618 4.340 -0.000 0.000 0.270 70 Q C -2.162 174.013 176.000 0.292 0.000 1.038 70 Q CA -0.824 55.161 55.803 0.303 0.000 0.812 70 Q CB 2.422 31.334 28.738 0.289 0.000 1.300 70 Q HN 0.666 nan 8.270 nan 0.000 0.427 71 D N 1.790 122.302 120.400 0.187 0.000 2.408 71 D HA 0.283 4.923 4.640 -0.000 0.000 0.243 71 D C -0.560 175.803 176.300 0.105 0.000 1.075 71 D CA -0.372 53.713 54.000 0.141 0.000 0.832 71 D CB 0.842 41.692 40.800 0.083 0.000 1.162 71 D HN 0.450 nan 8.370 nan 0.000 0.515 72 R N 3.469 124.044 120.500 0.124 0.000 2.748 72 R HA 0.398 4.738 4.340 -0.000 0.000 0.395 72 R C 1.239 177.577 176.300 0.063 0.000 1.128 72 R CA -0.281 55.862 56.100 0.071 0.000 1.042 72 R CB 0.462 30.786 30.300 0.040 0.000 1.392 72 R HN 0.635 nan 8.270 nan 0.000 0.582 73 G N 2.815 111.644 108.800 0.048 0.000 2.690 73 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.334 73 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.334 73 G C 1.066 175.982 174.900 0.028 0.000 1.250 73 G CA 0.541 45.657 45.100 0.026 0.000 0.994 73 G HN 0.363 nan 8.290 nan 0.000 0.549 74 R N 0.444 120.958 120.500 0.023 0.000 2.316 74 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 74 R C 2.549 178.871 176.300 0.037 0.000 1.137 74 R CA 1.221 57.333 56.100 0.020 0.000 1.012 74 R CB -0.637 29.672 30.300 0.015 0.000 0.859 74 R HN 0.584 nan 8.270 nan 0.000 0.474 75 L N -0.863 120.401 121.223 0.067 0.000 2.416 75 L HA 0.139 4.479 4.340 -0.000 0.000 0.216 75 L C 0.970 177.952 176.870 0.185 0.000 1.098 75 L CA 0.570 55.486 54.840 0.127 0.000 0.840 75 L CB -0.133 42.007 42.059 0.134 0.000 0.981 75 L HN 0.348 nan 8.230 nan 0.000 0.462 76 G N 0.855 109.729 108.800 0.124 0.000 2.525 76 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.685 76 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.685 76 G C -0.833 174.114 174.900 0.078 0.000 1.290 76 G CA -0.888 44.215 45.100 0.006 0.000 0.915 76 G HN 0.246 nan 8.290 nan 0.000 0.548 77 R N -0.840 119.557 120.500 -0.172 0.000 2.604 77 R HA 0.758 5.098 4.340 -0.000 0.000 0.287 77 R C -1.255 174.919 176.300 -0.210 0.000 0.970 77 R CA -0.758 55.305 56.100 -0.063 0.000 0.946 77 R CB 1.306 31.439 30.300 -0.277 0.000 1.127 77 R HN 0.482 nan 8.270 nan 0.000 0.473 78 Y N -0.153 120.156 120.300 0.015 0.000 2.499 78 Y HA 0.436 4.986 4.550 0.000 0.000 0.347 78 Y C -0.386 175.428 175.900 -0.144 0.000 0.987 78 Y CA -1.169 56.889 58.100 -0.071 0.000 1.044 78 Y CB 2.225 40.622 38.460 -0.105 0.000 1.245 78 Y HN 0.243 nan 8.280 nan 0.000 0.461 79 V N 2.722 122.505 119.914 -0.218 0.000 2.459 79 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 79 V C -0.408 175.451 176.094 -0.392 0.000 1.029 79 V CA -0.800 61.244 62.300 -0.426 0.000 0.874 79 V CB 1.086 32.615 31.823 -0.490 0.000 0.985 79 V HN 0.787 nan 8.190 nan 0.000 0.438 80 H N 2.121 121.097 119.070 -0.157 0.000 2.834 80 H HA 0.724 5.280 4.556 0.000 0.000 0.369 80 H C -1.361 173.921 175.328 -0.076 0.000 1.174 80 H CA -0.758 55.242 56.048 -0.079 0.000 1.165 80 H CB 2.778 32.518 29.762 -0.036 0.000 1.820 80 H HN 0.458 nan 8.280 nan 0.000 0.558 81 V N 2.259 122.221 119.914 0.080 0.000 2.407 81 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 81 V C 0.143 176.268 176.094 0.052 0.000 1.018 81 V CA -1.019 61.309 62.300 0.048 0.000 0.842 81 V CB 1.170 33.000 31.823 0.012 0.000 0.996 81 V HN 0.662 nan 8.190 nan 0.000 0.426 82 R N 5.385 125.913 120.500 0.046 0.000 2.242 82 R HA 0.423 4.763 4.340 -0.000 0.000 0.334 82 R C -2.474 173.840 176.300 0.024 0.000 1.071 82 R CA -1.359 54.757 56.100 0.027 0.000 0.922 82 R CB 0.361 30.670 30.300 0.015 0.000 1.023 82 R HN 0.384 nan 8.270 nan 0.000 0.458 83 P HA -0.046 nan 4.420 nan 0.000 0.278 83 P C -0.669 176.641 177.300 0.016 0.000 1.268 83 P CA -0.133 62.977 63.100 0.017 0.000 0.813 83 P CB 0.347 32.055 31.700 0.013 0.000 1.180 84 L N -4.576 116.655 121.223 0.014 0.000 2.568 84 L HA 0.913 5.253 4.340 -0.000 0.000 0.257 84 L C -0.758 176.118 176.870 0.011 0.000 1.024 84 L CA -1.525 53.323 54.840 0.013 0.000 0.854 84 L CB 0.583 42.651 42.059 0.016 0.000 1.460 84 L HN 0.541 nan 8.230 nan 0.000 0.409 85 A N 0.000 122.826 122.820 0.010 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.042 52.037 0.008 0.000 0.836 85 A CB 0.000 19.004 19.000 0.007 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486