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 3ohz_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 1.094 123.915 122.820 0.000 0.000 2.734 2 A HA 0.370 4.689 4.320 -0.000 0.000 0.296 2 A C 0.328 177.912 177.584 0.000 0.000 1.474 2 A CA 1.749 53.786 52.037 0.000 0.000 0.735 2 A CB -3.214 15.786 19.000 0.000 0.000 1.062 2 A HN 2.929 nan 8.150 nan 0.000 0.463 3 H N -1.358 117.712 119.070 0.000 0.000 2.505 3 H HA 0.942 5.498 4.556 -0.000 0.000 0.351 3 H C 0.307 175.635 175.328 0.000 0.000 1.151 3 H CA 0.979 57.027 56.048 0.000 0.000 1.339 3 H CB 0.568 30.331 29.762 0.000 0.000 1.483 3 H HN 1.888 nan 8.280 nan 0.000 0.558 4 K N -0.607 119.793 120.400 0.000 0.000 2.247 4 K HA 0.928 5.248 4.320 -0.000 0.000 0.264 4 K C 0.725 177.325 176.600 0.000 0.000 1.034 4 K CA 0.154 56.441 56.287 0.000 0.000 1.129 4 K CB -0.484 32.016 32.500 0.000 0.000 1.646 4 K HN 1.759 nan 8.250 nan 0.000 0.738 5 K N -0.183 120.217 120.400 0.000 0.000 3.564 5 K HA 0.462 4.782 4.320 -0.000 0.000 0.154 5 K C 0.441 177.041 176.600 0.000 0.000 1.056 5 K CA 0.225 56.512 56.287 0.000 0.000 0.786 5 K CB -0.200 32.300 32.500 0.000 0.000 0.802 5 K HN 1.639 nan 8.250 nan 0.000 0.451 6 G N -0.239 108.561 108.800 0.001 0.000 2.794 6 G HA2 0.643 4.603 3.960 -0.000 0.000 0.249 6 G HA3 0.643 4.603 3.960 -0.000 0.000 0.249 6 G C 0.526 175.427 174.900 0.001 0.000 1.236 6 G CA 0.359 45.459 45.100 0.001 0.000 0.880 6 G HN 1.715 nan 8.290 nan 0.000 0.586 7 L N -0.982 120.242 121.223 0.001 0.000 2.354 7 L HA 0.905 5.245 4.340 -0.000 0.000 0.269 7 L C 0.824 177.695 176.870 0.001 0.000 1.005 7 L CA -0.447 54.394 54.840 0.001 0.000 0.819 7 L CB 1.896 43.955 42.059 0.001 0.000 1.311 7 L HN 1.255 nan 8.230 nan 0.000 0.423 8 G N 0.731 109.532 108.800 0.001 0.000 4.232 8 G HA2 0.555 4.515 3.960 -0.000 0.000 0.304 8 G HA3 0.555 4.515 3.960 -0.000 0.000 0.304 8 G C 0.737 175.638 174.900 0.001 0.000 1.295 8 G CA 0.800 45.901 45.100 0.001 0.000 1.398 8 G HN 1.695 nan 8.290 nan 0.000 0.571 9 S N 0.582 116.283 115.700 0.001 0.000 2.906 9 S HA 0.222 4.692 4.470 -0.000 0.000 0.234 9 S C 1.163 175.763 174.600 0.001 0.000 0.973 9 S CA -0.022 58.179 58.200 0.001 0.000 1.036 9 S CB -0.234 62.967 63.200 0.001 0.000 0.798 9 S HN 0.280 nan 8.310 nan 0.000 0.498 10 T N 1.514 116.069 114.554 0.001 0.000 2.761 10 T HA 0.202 4.552 4.350 -0.000 0.000 0.287 10 T C 1.070 175.771 174.700 0.001 0.000 0.931 10 T CA 0.012 62.112 62.100 0.001 0.000 1.164 10 T CB 0.670 69.539 68.868 0.001 0.000 0.876 10 T HN 0.452 nan 8.240 nan 0.000 0.534 11 R N 2.297 122.798 120.500 0.002 0.000 2.334 11 R HA 0.172 4.512 4.340 -0.000 0.000 0.216 11 R C 0.656 176.957 176.300 0.002 0.000 0.905 11 R CA 0.099 56.200 56.100 0.002 0.000 1.064 11 R CB 0.336 30.637 30.300 0.002 0.000 1.046 11 R HN 0.341 nan 8.270 nan 0.000 0.508 12 N N 0.185 118.886 118.700 0.002 0.000 2.458 12 N HA 0.119 4.859 4.740 -0.000 0.000 0.274 12 N C -0.215 175.296 175.510 0.002 0.000 1.242 12 N CA 0.035 53.087 53.050 0.002 0.000 0.904 12 N CB 1.200 39.689 38.487 0.002 0.000 1.206 12 N HN 0.123 nan 8.380 nan 0.000 0.510 13 G N 0.513 109.315 108.800 0.002 0.000 2.614 13 G HA2 0.450 4.410 3.960 -0.000 0.000 0.239 13 G HA3 0.450 4.410 3.960 -0.000 0.000 0.239 13 G C 0.055 174.957 174.900 0.002 0.000 1.240 13 G CA -0.006 45.095 45.100 0.002 0.000 0.842 13 G HN 0.350 nan 8.290 nan 0.000 0.584 14 R N -0.404 120.098 120.500 0.002 0.000 7.143 14 R HA 0.123 4.463 4.340 -0.000 0.000 0.234 14 R C -2.244 174.058 176.300 0.003 0.000 0.876 14 R CA -0.466 55.635 56.100 0.003 0.000 1.698 14 R CB 0.125 30.426 30.300 0.003 0.000 1.224 14 R HN 0.836 nan 8.270 nan 0.000 0.856 15 D N 0.187 120.589 120.400 0.003 0.000 2.722 15 D HA 0.323 4.963 4.640 -0.000 0.000 0.231 15 D C -1.245 175.058 176.300 0.004 0.000 1.218 15 D CA -0.166 53.837 54.000 0.004 0.000 0.753 15 D CB 1.973 42.776 40.800 0.005 0.000 1.471 15 D HN 0.341 nan 8.370 nan 0.000 0.455 16 S N 0.788 116.491 115.700 0.005 0.000 2.617 16 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 16 S C -0.196 174.407 174.600 0.004 0.000 1.292 16 S CA -0.863 57.339 58.200 0.004 0.000 1.010 16 S CB 0.904 64.107 63.200 0.004 0.000 0.944 16 S HN 0.407 nan 8.310 nan 0.000 0.536 17 Q N 0.887 120.689 119.800 0.003 0.000 2.332 17 Q HA 0.514 4.854 4.340 -0.000 0.000 0.263 17 Q C -0.197 175.806 176.000 0.005 0.000 0.979 17 Q CA -0.731 55.074 55.803 0.003 0.000 0.885 17 Q CB 0.330 29.069 28.738 0.001 0.000 1.218 17 Q HN 0.646 nan 8.270 nan 0.000 0.405 18 A N 2.795 125.619 122.820 0.007 0.000 2.580 18 A HA -0.046 4.274 4.320 -0.000 0.000 0.244 18 A C 0.276 177.865 177.584 0.008 0.000 1.045 18 A CA -0.112 51.930 52.037 0.009 0.000 0.761 18 A CB 0.049 19.055 19.000 0.010 0.000 0.962 18 A HN 0.712 nan 8.150 nan 0.000 0.512 19 K N 1.364 121.771 120.400 0.011 0.000 2.417 19 K HA 0.059 4.379 4.320 -0.000 0.000 0.196 19 K C 0.190 176.796 176.600 0.011 0.000 1.023 19 K CA 0.118 56.411 56.287 0.010 0.000 1.122 19 K CB 0.022 32.529 32.500 0.012 0.000 0.850 19 K HN 0.687 nan 8.250 nan 0.000 0.521 20 R N 0.407 120.914 120.500 0.013 0.000 3.022 20 R HA -0.220 4.120 4.340 -0.000 0.000 0.248 20 R C -0.394 175.916 176.300 0.015 0.000 0.874 20 R CA 0.480 56.588 56.100 0.013 0.000 0.626 20 R CB -2.986 27.319 30.300 0.007 0.000 1.255 20 R HN 0.224 nan 8.270 nan 0.000 0.496 21 L N -0.044 121.193 121.223 0.024 0.000 2.569 21 L HA 0.774 5.114 4.340 -0.000 0.000 0.247 21 L C 1.375 178.263 176.870 0.029 0.000 1.135 21 L CA 0.173 55.032 54.840 0.030 0.000 0.812 21 L CB 1.060 43.146 42.059 0.046 0.000 1.431 21 L HN 0.714 nan 8.230 nan 0.000 0.499 22 G N -0.961 107.858 108.800 0.031 0.000 2.555 22 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 22 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 22 G C -0.963 173.903 174.900 -0.055 0.000 1.275 22 G CA -0.894 44.220 45.100 0.023 0.000 0.871 22 G HN 0.433 nan 8.290 nan 0.000 0.603 23 V N 1.144 120.995 119.914 -0.106 0.000 2.975 23 V HA 0.127 4.247 4.120 -0.000 0.000 0.300 23 V C 1.321 177.233 176.094 -0.304 0.000 1.186 23 V CA 1.261 63.410 62.300 -0.253 0.000 1.311 23 V CB 1.025 32.687 31.823 -0.269 0.000 0.917 23 V HN 0.812 nan 8.190 nan 0.000 0.512 24 K N 2.726 122.927 120.400 -0.331 0.000 2.481 24 K HA 0.324 4.644 4.320 -0.000 0.000 0.210 24 K C 0.312 176.705 176.600 -0.346 0.000 1.161 24 K CA -0.206 55.911 56.287 -0.284 0.000 1.023 24 K CB 1.009 33.426 32.500 -0.138 0.000 0.971 24 K HN 0.481 nan 8.250 nan 0.000 0.577 25 R N 0.101 120.355 120.500 -0.410 0.000 2.515 25 R HA 0.334 4.674 4.340 -0.000 0.000 0.291 25 R C -1.527 174.638 176.300 -0.224 0.000 1.046 25 R CA -0.408 55.525 56.100 -0.279 0.000 0.914 25 R CB 0.901 31.139 30.300 -0.105 0.000 1.191 25 R HN -0.103 nan 8.270 nan 0.000 0.435 26 Y N 0.635 121.000 120.300 0.108 0.000 2.403 26 Y HA 0.263 4.813 4.550 -0.000 0.000 0.323 26 Y C 0.915 176.949 175.900 0.224 0.000 1.226 26 Y CA -0.597 57.578 58.100 0.125 0.000 1.235 26 Y CB 0.890 39.339 38.460 -0.017 0.000 1.248 26 Y HN 0.465 nan 8.280 nan 0.000 0.489 27 E N 0.850 121.335 120.200 0.474 0.000 2.653 27 E HA 0.023 4.373 4.350 -0.000 0.000 0.264 27 E C 0.837 177.573 176.600 0.227 0.000 0.949 27 E CA 1.327 57.979 56.400 0.419 0.000 0.953 27 E CB -0.032 29.883 29.700 0.358 0.000 0.925 27 E HN 0.944 nan 8.360 nan 0.000 0.475 28 G N 3.448 112.355 108.800 0.178 0.000 2.157 28 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 28 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 28 G C 0.048 175.008 174.900 0.099 0.000 0.979 28 G CA 0.321 45.492 45.100 0.117 0.000 0.650 28 G HN 0.560 nan 8.290 nan 0.000 0.529 29 Q N 0.269 120.135 119.800 0.110 0.000 2.290 29 Q HA 0.547 4.887 4.340 -0.000 0.000 0.259 29 Q C 0.603 176.638 176.000 0.059 0.000 0.941 29 Q CA -0.721 55.133 55.803 0.084 0.000 0.912 29 Q CB 2.149 30.944 28.738 0.095 0.000 1.244 29 Q HN 0.292 nan 8.270 nan 0.000 0.441 30 V N 3.355 123.297 119.914 0.045 0.000 2.673 30 V HA 0.214 4.334 4.120 -0.000 0.000 0.303 30 V C 0.407 176.517 176.094 0.027 0.000 1.046 30 V CA -0.195 62.125 62.300 0.033 0.000 1.126 30 V CB 0.167 32.007 31.823 0.028 0.000 0.934 30 V HN 0.590 nan 8.190 nan 0.000 0.487 31 V N 2.554 122.481 119.914 0.021 0.000 3.160 31 V HA 0.771 4.891 4.120 -0.000 0.000 0.310 31 V C -0.597 175.508 176.094 0.018 0.000 1.181 31 V CA -1.283 61.028 62.300 0.017 0.000 1.047 31 V CB 2.455 34.286 31.823 0.012 0.000 1.068 31 V HN 0.840 nan 8.190 nan 0.000 0.441 32 R N 1.185 121.697 120.500 0.021 0.000 2.732 32 R HA 0.813 5.153 4.340 -0.000 0.000 0.278 32 R C -0.092 176.229 176.300 0.035 0.000 0.976 32 R CA -0.283 55.831 56.100 0.023 0.000 0.963 32 R CB 2.001 32.313 30.300 0.020 0.000 1.150 32 R HN 1.189 nan 8.270 nan 0.000 0.478 33 A N 0.921 123.763 122.820 0.037 0.000 2.567 33 A HA 0.361 4.681 4.320 -0.000 0.000 0.240 33 A C 1.273 178.906 177.584 0.081 0.000 1.053 33 A CA 1.195 53.266 52.037 0.057 0.000 0.755 33 A CB -0.558 18.472 19.000 0.050 0.000 0.978 33 A HN 0.961 nan 8.150 nan 0.000 0.507 34 G N 2.333 111.221 108.800 0.147 0.000 2.358 34 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.224 34 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.224 34 G C 0.390 175.365 174.900 0.125 0.000 1.073 34 G CA 0.191 45.385 45.100 0.157 0.000 0.635 34 G HN 0.964 nan 8.290 nan 0.000 0.509 35 N N 1.813 120.561 118.700 0.080 0.000 2.131 35 N HA 0.154 4.894 4.740 -0.000 0.000 0.276 35 N C 0.586 176.144 175.510 0.080 0.000 1.295 35 N CA 0.690 53.770 53.050 0.051 0.000 0.818 35 N CB 0.363 38.867 38.487 0.029 0.000 1.049 35 N HN 0.687 nan 8.380 nan 0.000 0.484 36 I N 2.901 123.501 120.570 0.049 0.000 2.472 36 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 36 I C 0.213 176.334 176.117 0.007 0.000 1.016 36 I CA -0.103 61.239 61.300 0.069 0.000 1.348 36 I CB 0.823 38.846 38.000 0.038 0.000 1.417 36 I HN 0.555 nan 8.210 nan 0.000 0.521 37 L N 6.578 127.797 121.223 -0.007 0.000 2.685 37 L HA 0.332 4.672 4.340 -0.000 0.000 0.235 37 L C -0.234 176.550 176.870 -0.142 0.000 1.070 37 L CA 0.218 55.003 54.840 -0.091 0.000 0.888 37 L CB 0.457 42.442 42.059 -0.124 0.000 1.203 37 L HN 0.442 nan 8.230 nan 0.000 0.499 38 V N 0.068 119.922 119.914 -0.099 0.000 2.924 38 V HA 0.450 4.570 4.120 -0.000 0.000 0.300 38 V C -1.034 175.042 176.094 -0.031 0.000 1.227 38 V CA -0.807 61.419 62.300 -0.123 0.000 0.954 38 V CB 2.571 34.271 31.823 -0.205 0.000 1.055 38 V HN 0.019 nan 8.190 nan 0.000 0.429 39 R N 3.417 123.906 120.500 -0.018 0.000 2.393 39 R HA 0.730 5.070 4.340 -0.000 0.000 0.315 39 R C -0.833 175.503 176.300 0.061 0.000 0.952 39 R CA -0.427 55.688 56.100 0.026 0.000 0.842 39 R CB 2.064 32.371 30.300 0.011 0.000 1.163 39 R HN 0.990 nan 8.270 nan 0.000 0.450 40 Q N 0.786 120.651 119.800 0.108 0.000 2.418 40 Q HA 0.483 4.823 4.340 -0.000 0.000 0.282 40 Q C -0.017 176.096 176.000 0.188 0.000 1.044 40 Q CA -1.083 54.807 55.803 0.146 0.000 0.813 40 Q CB 1.574 30.418 28.738 0.177 0.000 1.428 40 Q HN 0.138 nan 8.270 nan 0.000 0.402 41 R N 0.914 121.514 120.500 0.166 0.000 2.064 41 R HA 0.132 4.472 4.340 -0.000 0.000 0.228 41 R C 1.181 177.678 176.300 0.329 0.000 1.144 41 R CA 1.821 58.029 56.100 0.180 0.000 0.932 41 R CB -0.843 29.527 30.300 0.116 0.000 0.833 41 R HN 0.687 nan 8.270 nan 0.000 0.429 42 G N -1.654 107.264 108.800 0.197 0.000 3.099 42 G HA2 0.109 4.069 3.960 -0.000 0.000 0.151 42 G HA3 0.109 4.069 3.960 -0.000 0.000 0.151 42 G C 0.241 174.960 174.900 -0.302 0.000 1.265 42 G CA 0.148 45.254 45.100 0.011 0.000 0.981 42 G HN 0.216 nan 8.290 nan 0.000 0.601 43 T N -0.220 114.047 114.554 -0.479 0.000 3.129 43 T HA 0.086 4.436 4.350 -0.000 0.000 0.251 43 T C 2.179 176.759 174.700 -0.199 0.000 1.117 43 T CA 0.440 62.295 62.100 -0.409 0.000 1.034 43 T CB -0.406 68.187 68.868 -0.458 0.000 0.968 43 T HN 0.463 nan 8.240 nan 0.000 0.526 44 R N -0.084 120.336 120.500 -0.133 0.000 2.548 44 R HA -0.223 4.117 4.340 -0.000 0.000 0.215 44 R C -0.306 175.846 176.300 -0.247 0.000 0.867 44 R CA 1.718 57.748 56.100 -0.117 0.000 0.801 44 R CB -0.744 29.587 30.300 0.053 0.000 0.854 44 R HN 0.391 nan 8.270 nan 0.000 0.429 45 F N 0.130 120.010 119.950 -0.117 0.000 2.520 45 F HA 0.396 4.923 4.527 -0.000 0.000 0.322 45 F C 0.101 175.737 175.800 -0.273 0.000 1.103 45 F CA -0.934 56.964 58.000 -0.169 0.000 0.926 45 F CB 1.751 40.694 39.000 -0.096 0.000 1.154 45 F HN -0.263 nan 8.300 nan 0.000 0.453 46 K N 3.846 124.054 120.400 -0.321 0.000 2.118 46 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 46 K C -2.691 173.717 176.600 -0.321 0.000 0.961 46 K CA -1.907 54.129 56.287 -0.419 0.000 0.876 46 K CB 1.122 33.194 32.500 -0.712 0.000 1.077 46 K HN 0.236 nan 8.250 nan 0.000 0.440 47 P HA 0.078 nan 4.420 nan 0.000 0.275 47 P C -0.531 176.820 177.300 0.085 0.000 1.227 47 P CA -0.084 62.972 63.100 -0.073 0.000 0.781 47 P CB 1.342 33.000 31.700 -0.071 0.000 0.906 48 G N 2.109 110.980 108.800 0.118 0.000 3.243 48 G HA2 0.371 4.331 3.960 -0.000 0.000 0.248 48 G HA3 0.371 4.331 3.960 -0.000 0.000 0.248 48 G C -1.008 174.053 174.900 0.269 0.000 1.267 48 G CA -1.042 44.290 45.100 0.387 0.000 0.906 48 G HN 0.343 nan 8.290 nan 0.000 0.592 49 K N 1.653 122.225 120.400 0.288 0.000 2.401 49 K HA -0.049 4.271 4.320 -0.000 0.000 0.267 49 K C -0.302 176.323 176.600 0.041 0.000 1.140 49 K CA 0.777 57.095 56.287 0.053 0.000 1.199 49 K CB -0.189 32.266 32.500 -0.074 0.000 0.822 49 K HN 0.442 nan 8.250 nan 0.000 0.488 50 N N 0.066 118.759 118.700 -0.011 0.000 2.783 50 N HA -0.156 4.584 4.740 -0.000 0.000 0.247 50 N C -1.453 173.993 175.510 -0.106 0.000 1.089 50 N CA 0.800 53.822 53.050 -0.046 0.000 0.690 50 N CB -0.999 37.472 38.487 -0.027 0.000 0.991 50 N HN 0.277 nan 8.380 nan 0.000 0.552 51 V N -0.516 119.305 119.914 -0.154 0.000 2.655 51 V HA 0.718 4.838 4.120 -0.000 0.000 0.301 51 V C 0.916 176.765 176.094 -0.408 0.000 1.082 51 V CA -0.383 61.744 62.300 -0.288 0.000 0.899 51 V CB 1.948 33.651 31.823 -0.201 0.000 1.014 51 V HN 0.322 nan 8.190 nan 0.000 0.429 52 G N 3.502 111.779 108.800 -0.871 0.000 2.532 52 G HA2 0.796 4.756 3.960 -0.000 0.000 0.291 52 G HA3 0.796 4.756 3.960 -0.000 0.000 0.291 52 G C -0.676 173.889 174.900 -0.558 0.000 1.349 52 G CA -0.579 44.024 45.100 -0.829 0.000 1.038 52 G HN 0.845 nan 8.290 nan 0.000 0.518 53 M N -0.174 119.439 119.600 0.023 0.000 2.325 53 M HA 0.568 5.048 4.480 -0.000 0.000 0.285 53 M C -0.346 176.169 176.300 0.359 0.000 1.119 53 M CA -0.522 54.936 55.300 0.264 0.000 0.959 53 M CB 1.660 34.338 32.600 0.130 0.000 1.737 53 M HN 0.824 nan 8.290 nan 0.000 0.486 54 G N 2.628 111.620 108.800 0.321 0.000 2.531 54 G HA2 0.450 4.410 3.960 -0.000 0.000 0.313 54 G HA3 0.450 4.410 3.960 -0.000 0.000 0.313 54 G C 0.056 174.983 174.900 0.045 0.000 1.238 54 G CA -0.916 44.269 45.100 0.141 0.000 0.994 54 G HN 0.965 nan 8.290 nan 0.000 0.493 55 R N -0.212 120.265 120.500 -0.038 0.000 2.170 55 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 55 R C 0.996 177.112 176.300 -0.307 0.000 1.145 55 R CA 1.635 57.661 56.100 -0.123 0.000 0.984 55 R CB -0.018 30.219 30.300 -0.105 0.000 0.869 55 R HN 0.646 nan 8.270 nan 0.000 0.455 56 D N -0.890 119.357 120.400 -0.256 0.000 2.402 56 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 56 D C -0.235 175.918 176.300 -0.245 0.000 1.128 56 D CA -0.405 53.388 54.000 -0.346 0.000 0.833 56 D CB 0.092 40.799 40.800 -0.154 0.000 0.971 56 D HN 0.120 nan 8.370 nan 0.000 0.503 57 F N -0.365 119.606 119.950 0.035 0.000 2.795 57 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 57 F C 0.261 176.093 175.800 0.053 0.000 0.699 57 F CA 0.011 58.036 58.000 0.041 0.000 1.384 57 F CB -2.955 36.064 39.000 0.031 0.000 1.672 57 F HN -0.115 nan 8.300 nan 0.000 0.345 58 T N 3.386 118.053 114.554 0.188 0.000 2.870 58 T HA 0.510 4.860 4.350 -0.000 0.000 0.300 58 T C 0.635 175.476 174.700 0.235 0.000 0.989 58 T CA -0.141 62.053 62.100 0.156 0.000 1.139 58 T CB 0.732 69.651 68.868 0.085 0.000 0.920 58 T HN 0.136 nan 8.240 nan 0.000 0.537 59 L N 5.195 126.516 121.223 0.163 0.000 2.309 59 L HA 0.704 5.044 4.340 -0.000 0.000 0.282 59 L C -0.333 176.648 176.870 0.185 0.000 1.036 59 L CA -0.959 53.954 54.840 0.121 0.000 0.806 59 L CB 0.651 42.688 42.059 -0.037 0.000 1.220 59 L HN 0.675 nan 8.230 nan 0.000 0.429 60 F N 0.468 120.392 119.950 -0.043 0.000 2.601 60 F HA 0.852 5.379 4.527 -0.000 0.000 0.309 60 F C 0.076 175.854 175.800 -0.038 0.000 1.089 60 F CA -1.301 56.673 58.000 -0.044 0.000 0.940 60 F CB 1.094 40.077 39.000 -0.029 0.000 1.273 60 F HN 0.499 nan 8.300 nan 0.000 0.450 61 A N 2.412 125.256 122.820 0.040 0.000 2.555 61 A HA 0.303 4.623 4.320 -0.000 0.000 0.233 61 A C 0.266 177.836 177.584 -0.022 0.000 1.060 61 A CA -0.032 51.990 52.037 -0.025 0.000 0.759 61 A CB 0.239 19.254 19.000 0.025 0.000 0.995 61 A HN 1.062 nan 8.150 nan 0.000 0.506 62 L N 1.423 122.603 121.223 -0.073 0.000 2.717 62 L HA 0.205 4.545 4.340 -0.000 0.000 0.239 62 L C 0.202 177.075 176.870 0.006 0.000 1.086 62 L CA 0.421 55.236 54.840 -0.041 0.000 0.897 62 L CB 0.675 42.665 42.059 -0.115 0.000 1.214 62 L HN 0.755 nan 8.230 nan 0.000 0.508 63 V N -5.193 114.721 119.914 -0.001 0.000 3.167 63 V HA 0.557 4.677 4.120 -0.000 0.000 0.310 63 V C -1.132 174.969 176.094 0.012 0.000 1.207 63 V CA -1.133 61.172 62.300 0.009 0.000 1.059 63 V CB 1.647 33.471 31.823 0.002 0.000 1.079 63 V HN -0.154 nan 8.190 nan 0.000 0.446 64 D N 0.357 120.765 120.400 0.014 0.000 2.344 64 D HA 0.695 5.335 4.640 -0.000 0.000 0.244 64 D C 0.426 176.733 176.300 0.011 0.000 1.134 64 D CA 1.689 55.697 54.000 0.014 0.000 0.930 64 D CB 1.060 41.869 40.800 0.015 0.000 1.175 64 D HN 1.456 nan 8.370 nan 0.000 0.437 65 G N -1.277 107.531 108.800 0.014 0.000 2.339 65 G HA2 0.132 4.092 3.960 -0.000 0.000 0.381 65 G HA3 0.132 4.092 3.960 -0.000 0.000 0.381 65 G C -1.096 173.817 174.900 0.021 0.000 1.400 65 G CA -0.971 44.139 45.100 0.016 0.000 1.002 65 G HN 0.409 nan 8.290 nan 0.000 0.633 66 V N 0.040 119.971 119.914 0.029 0.000 2.740 66 V HA 0.369 4.489 4.120 -0.000 0.000 0.303 66 V C 1.263 177.383 176.094 0.045 0.000 1.054 66 V CA -0.429 61.896 62.300 0.042 0.000 1.106 66 V CB 1.327 33.179 31.823 0.049 0.000 0.957 66 V HN 0.750 nan 8.190 nan 0.000 0.486 67 V N 4.782 124.730 119.914 0.057 0.000 2.732 67 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 67 V C 0.196 176.348 176.094 0.097 0.000 1.060 67 V CA -0.288 62.038 62.300 0.043 0.000 1.038 67 V CB 1.260 33.119 31.823 0.059 0.000 1.003 67 V HN 1.105 nan 8.190 nan 0.000 0.481 68 E N 2.837 123.069 120.200 0.054 0.000 2.314 68 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 68 E C -1.853 174.773 176.600 0.044 0.000 0.884 68 E CA -0.747 55.746 56.400 0.154 0.000 0.753 68 E CB 1.974 31.785 29.700 0.184 0.000 1.213 68 E HN 0.318 nan 8.360 nan 0.000 0.432 69 F N 0.788 120.797 119.950 0.100 0.000 2.507 69 F HA 0.426 4.953 4.527 -0.000 0.000 0.327 69 F C 0.247 176.122 175.800 0.126 0.000 1.068 69 F CA -0.499 57.558 58.000 0.094 0.000 0.965 69 F CB 2.294 41.375 39.000 0.135 0.000 1.192 69 F HN 0.373 nan 8.300 nan 0.000 0.476 70 Q N 1.878 121.852 119.800 0.291 0.000 2.271 70 Q HA 0.209 4.549 4.340 -0.000 0.000 0.268 70 Q C -1.974 174.174 176.000 0.247 0.000 1.021 70 Q CA -0.763 55.194 55.803 0.255 0.000 0.802 70 Q CB 2.906 31.815 28.738 0.286 0.000 1.282 70 Q HN 0.525 nan 8.270 nan 0.000 0.431 71 D N 2.281 122.786 120.400 0.175 0.000 2.308 71 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 71 D C -0.642 175.716 176.300 0.097 0.000 1.059 71 D CA -0.324 53.754 54.000 0.129 0.000 0.830 71 D CB 0.872 41.721 40.800 0.082 0.000 1.161 71 D HN 0.481 nan 8.370 nan 0.000 0.494 72 R N 3.120 123.681 120.500 0.102 0.000 2.701 72 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 72 R C 1.165 177.496 176.300 0.052 0.000 1.367 72 R CA -0.536 55.601 56.100 0.062 0.000 1.510 72 R CB 0.574 30.896 30.300 0.037 0.000 1.306 72 R HN 0.593 nan 8.270 nan 0.000 0.682 73 G N 2.751 111.572 108.800 0.034 0.000 2.672 73 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.356 73 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.356 73 G C 1.130 176.042 174.900 0.021 0.000 1.312 73 G CA 0.648 45.759 45.100 0.018 0.000 0.980 73 G HN 0.440 nan 8.290 nan 0.000 0.540 74 R N 0.062 120.571 120.500 0.015 0.000 2.276 74 R HA -0.033 4.307 4.340 -0.000 0.000 0.243 74 R C 2.606 178.924 176.300 0.030 0.000 1.161 74 R CA 1.371 57.479 56.100 0.013 0.000 1.007 74 R CB -0.819 29.486 30.300 0.009 0.000 0.867 74 R HN 0.571 nan 8.270 nan 0.000 0.472 75 L N -0.638 120.619 121.223 0.057 0.000 2.162 75 L HA 0.075 4.415 4.340 -0.000 0.000 0.205 75 L C 1.117 178.103 176.870 0.194 0.000 1.086 75 L CA 0.950 55.860 54.840 0.116 0.000 0.778 75 L CB -0.331 41.790 42.059 0.103 0.000 0.928 75 L HN 0.415 nan 8.230 nan 0.000 0.446 76 G N 0.109 109.002 108.800 0.154 0.000 2.408 76 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.682 76 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.682 76 G C -1.005 173.974 174.900 0.131 0.000 1.303 76 G CA -0.953 44.182 45.100 0.058 0.000 0.966 76 G HN 0.142 nan 8.290 nan 0.000 0.560 77 R N -0.795 119.640 120.500 -0.108 0.000 2.540 77 R HA 0.705 5.045 4.340 -0.000 0.000 0.287 77 R C -1.320 174.911 176.300 -0.115 0.000 0.980 77 R CA -0.615 55.471 56.100 -0.024 0.000 0.966 77 R CB 1.366 31.507 30.300 -0.265 0.000 1.106 77 R HN 0.474 nan 8.270 nan 0.000 0.480 78 Y N 0.085 120.383 120.300 -0.003 0.000 2.442 78 Y HA 0.352 4.902 4.550 -0.000 0.000 0.344 78 Y C -0.491 175.165 175.900 -0.406 0.000 0.976 78 Y CA -0.998 57.000 58.100 -0.171 0.000 1.040 78 Y CB 2.190 40.522 38.460 -0.213 0.000 1.228 78 Y HN 0.226 nan 8.280 nan 0.000 0.451 79 V N 3.483 123.159 119.914 -0.397 0.000 2.435 79 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 79 V C -0.410 175.330 176.094 -0.590 0.000 1.030 79 V CA -0.815 61.080 62.300 -0.674 0.000 0.881 79 V CB 1.058 32.475 31.823 -0.677 0.000 0.983 79 V HN 0.738 nan 8.190 nan 0.000 0.445 80 H N 2.275 121.245 119.070 -0.167 0.000 2.771 80 H HA 0.715 5.271 4.556 -0.000 0.000 0.367 80 H C -1.087 174.176 175.328 -0.108 0.000 1.172 80 H CA -0.811 55.179 56.048 -0.097 0.000 1.186 80 H CB 2.414 32.150 29.762 -0.043 0.000 1.790 80 H HN 0.446 nan 8.280 nan 0.000 0.556 81 V N 2.206 122.150 119.914 0.051 0.000 2.384 81 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 81 V C 0.425 176.538 176.094 0.032 0.000 1.020 81 V CA -1.014 61.297 62.300 0.019 0.000 0.850 81 V CB 1.097 32.911 31.823 -0.014 0.000 0.987 81 V HN 0.674 nan 8.190 nan 0.000 0.436 82 R N 5.560 126.081 120.500 0.035 0.000 2.234 82 R HA 0.489 4.829 4.340 -0.000 0.000 0.324 82 R C -2.568 173.740 176.300 0.013 0.000 1.054 82 R CA -1.414 54.697 56.100 0.018 0.000 0.912 82 R CB 0.737 31.050 30.300 0.022 0.000 1.030 82 R HN 0.367 nan 8.270 nan 0.000 0.455 83 P HA 0.043 nan 4.420 nan 0.000 0.300 83 P C -0.609 176.695 177.300 0.007 0.000 1.294 83 P CA -0.189 62.914 63.100 0.004 0.000 0.757 83 P CB 0.318 32.018 31.700 -0.001 0.000 1.377 84 L N -4.642 116.585 121.223 0.006 0.000 2.801 84 L HA 0.901 5.241 4.340 -0.000 0.000 0.264 84 L C -0.778 176.095 176.870 0.006 0.000 1.086 84 L CA -1.504 53.340 54.840 0.007 0.000 0.920 84 L CB 0.055 42.121 42.059 0.011 0.000 1.529 84 L HN 0.516 nan 8.230 nan 0.000 0.399 85 A N 0.000 122.824 122.820 0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.040 52.037 0.005 0.000 0.836 85 A CB 0.000 19.002 19.000 0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486