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 3oh7_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 1.078 123.898 122.820 0.000 0.000 2.917 2 A HA 0.408 4.728 4.320 0.000 0.000 0.286 2 A C 0.348 177.932 177.584 0.000 0.000 1.435 2 A CA 1.623 53.660 52.037 0.000 0.000 0.737 2 A CB -3.228 15.773 19.000 0.000 0.000 1.049 2 A HN 2.965 nan 8.150 nan 0.000 0.483 3 H N -1.190 117.880 119.070 0.000 0.000 2.562 3 H HA 0.896 5.452 4.556 0.000 0.000 0.352 3 H C 0.415 175.743 175.328 0.000 0.000 1.125 3 H CA 1.144 57.192 56.048 0.000 0.000 1.379 3 H CB 0.527 30.289 29.762 0.000 0.000 1.464 3 H HN 1.892 nan 8.280 nan 0.000 0.563 4 K N -0.012 120.388 120.400 0.000 0.000 2.220 4 K HA 0.933 5.253 4.320 0.000 0.000 0.265 4 K C 0.734 177.334 176.600 0.000 0.000 0.988 4 K CA 0.310 56.598 56.287 0.000 0.000 1.369 4 K CB -0.545 31.955 32.500 0.000 0.000 2.234 4 K HN 1.832 nan 8.250 nan 0.000 0.900 5 K N -0.077 120.324 120.400 0.000 0.000 2.517 5 K HA 0.473 4.793 4.320 0.000 0.000 0.256 5 K C 0.007 176.608 176.600 0.001 0.000 1.588 5 K CA 0.004 56.291 56.287 0.001 0.000 0.828 5 K CB -0.027 32.474 32.500 0.000 0.000 1.398 5 K HN 1.565 nan 8.250 nan 0.000 0.448 6 G N 0.003 108.803 108.800 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 0.367 175.267 174.900 0.001 0.000 1.227 6 G CA 0.229 45.329 45.100 0.001 0.000 0.835 6 G HN 1.782 nan 8.290 nan 0.000 0.556 7 L N 1.296 122.520 121.223 0.001 0.000 2.272 7 L HA 0.820 5.160 4.340 0.000 0.000 0.289 7 L C 1.122 177.993 176.870 0.001 0.000 1.032 7 L CA -0.395 54.445 54.840 0.001 0.000 0.810 7 L CB 1.251 43.310 42.059 0.001 0.000 1.205 7 L HN 0.980 nan 8.230 nan 0.000 0.422 8 G N 2.016 110.816 108.800 0.001 0.000 3.316 8 G HA2 0.454 4.414 3.960 0.000 0.000 0.255 8 G HA3 0.454 4.414 3.960 0.000 0.000 0.255 8 G C 0.948 175.848 174.900 0.001 0.000 0.880 8 G CA 0.642 45.742 45.100 0.001 0.000 1.956 8 G HN 1.597 nan 8.290 nan 0.000 0.634 9 S N 0.626 116.327 115.700 0.001 0.000 3.054 9 S HA 0.223 4.693 4.470 0.000 0.000 0.243 9 S C 1.177 175.778 174.600 0.001 0.000 1.013 9 S CA 0.040 58.241 58.200 0.001 0.000 1.119 9 S CB -0.346 62.855 63.200 0.001 0.000 0.838 9 S HN 0.321 nan 8.310 nan 0.000 0.505 10 T N 0.801 115.356 114.554 0.001 0.000 2.851 10 T HA 0.424 4.774 4.350 0.000 0.000 0.298 10 T C 0.998 175.699 174.700 0.002 0.000 0.977 10 T CA -0.187 61.914 62.100 0.001 0.000 1.126 10 T CB 1.351 70.220 68.868 0.001 0.000 0.916 10 T HN 0.497 nan 8.240 nan 0.000 0.529 11 R N 1.111 121.612 120.500 0.002 0.000 2.507 11 R HA 0.204 4.544 4.340 0.000 0.000 0.230 11 R C 1.249 177.551 176.300 0.002 0.000 0.897 11 R CA -0.213 55.888 56.100 0.002 0.000 1.006 11 R CB 0.293 30.594 30.300 0.002 0.000 1.341 11 R HN 0.325 nan 8.270 nan 0.000 0.604 12 N N 0.990 119.691 118.700 0.002 0.000 2.515 12 N HA 0.003 4.743 4.740 0.000 0.000 0.191 12 N C 0.470 175.982 175.510 0.002 0.000 1.182 12 N CA 0.533 53.584 53.050 0.002 0.000 0.879 12 N CB 0.018 38.506 38.487 0.002 0.000 0.984 12 N HN 0.177 nan 8.380 nan 0.000 0.453 13 G N 0.415 109.216 108.800 0.002 0.000 2.614 13 G HA2 0.374 4.334 3.960 0.000 0.000 0.239 13 G HA3 0.374 4.334 3.960 0.000 0.000 0.239 13 G C -0.035 174.867 174.900 0.003 0.000 1.240 13 G CA -0.169 44.932 45.100 0.002 0.000 0.842 13 G HN 0.286 nan 8.290 nan 0.000 0.584 14 R N -0.135 120.367 120.500 0.003 0.000 7.602 14 R HA 0.046 4.386 4.340 0.000 0.000 0.231 14 R C -2.194 174.108 176.300 0.004 0.000 0.859 14 R CA -0.506 55.596 56.100 0.003 0.000 1.801 14 R CB -0.240 30.062 30.300 0.003 0.000 1.217 14 R HN 0.860 nan 8.270 nan 0.000 0.897 15 D N 0.389 120.791 120.400 0.004 0.000 2.706 15 D HA 0.171 4.811 4.640 0.000 0.000 0.229 15 D C -1.075 175.229 176.300 0.005 0.000 1.145 15 D CA -0.113 53.889 54.000 0.005 0.000 0.746 15 D CB 1.740 42.543 40.800 0.005 0.000 2.093 15 D HN 0.368 nan 8.370 nan 0.000 0.473 16 S N 1.410 117.114 115.700 0.006 0.000 2.584 16 S HA 0.231 4.701 4.470 0.000 0.000 0.270 16 S C -0.095 174.509 174.600 0.007 0.000 1.346 16 S CA -0.605 57.599 58.200 0.007 0.000 1.018 16 S CB 0.502 63.707 63.200 0.008 0.000 0.899 16 S HN 0.393 nan 8.310 nan 0.000 0.542 17 Q N 0.996 120.800 119.800 0.006 0.000 2.288 17 Q HA 0.573 4.913 4.340 0.000 0.000 0.258 17 Q C -0.229 175.776 176.000 0.007 0.000 0.957 17 Q CA -0.794 55.012 55.803 0.006 0.000 0.919 17 Q CB 0.483 29.224 28.738 0.005 0.000 1.185 17 Q HN 0.647 nan 8.270 nan 0.000 0.408 18 A N 3.476 126.301 122.820 0.007 0.000 2.600 18 A HA -0.119 4.201 4.320 0.000 0.000 0.253 18 A C 0.407 177.996 177.584 0.009 0.000 0.997 18 A CA 0.115 52.157 52.037 0.009 0.000 0.820 18 A CB 0.050 19.055 19.000 0.008 0.000 0.888 18 A HN 0.656 nan 8.150 nan 0.000 0.508 19 K N 1.937 122.344 120.400 0.010 0.000 2.417 19 K HA 0.043 4.363 4.320 0.000 0.000 0.196 19 K C 0.266 176.872 176.600 0.010 0.000 1.023 19 K CA -0.031 56.263 56.287 0.011 0.000 1.122 19 K CB 0.072 32.581 32.500 0.015 0.000 0.850 19 K HN 0.760 nan 8.250 nan 0.000 0.521 20 R N 0.382 120.887 120.500 0.009 0.000 3.205 20 R HA -0.196 4.144 4.340 0.000 0.000 0.249 20 R C -0.009 176.293 176.300 0.004 0.000 0.937 20 R CA 0.400 56.504 56.100 0.007 0.000 0.641 20 R CB -3.085 27.217 30.300 0.004 0.000 1.114 20 R HN 0.225 nan 8.270 nan 0.000 0.451 21 L N -0.302 120.926 121.223 0.008 0.000 2.567 21 L HA 0.728 5.068 4.340 0.000 0.000 0.238 21 L C 1.444 178.309 176.870 -0.008 0.000 1.168 21 L CA 0.345 55.188 54.840 0.004 0.000 0.817 21 L CB 0.788 42.855 42.059 0.014 0.000 1.409 21 L HN 0.620 nan 8.230 nan 0.000 0.502 22 G N -0.993 107.791 108.800 -0.027 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 -1.159 173.654 174.900 -0.144 0.000 1.295 22 G CA -0.946 44.121 45.100 -0.056 0.000 0.922 22 G HN 0.398 nan 8.290 nan 0.000 0.582 23 V N 1.409 121.190 119.914 -0.221 0.000 2.673 23 V HA 0.275 4.395 4.120 0.000 0.000 0.303 23 V C 1.127 176.983 176.094 -0.398 0.000 1.046 23 V CA 0.595 62.679 62.300 -0.360 0.000 1.126 23 V CB 1.407 32.971 31.823 -0.430 0.000 0.934 23 V HN 0.738 nan 8.190 nan 0.000 0.487 24 K N 3.302 123.500 120.400 -0.337 0.000 2.373 24 K HA 0.299 4.619 4.320 0.000 0.000 0.200 24 K C 0.256 176.686 176.600 -0.283 0.000 1.054 24 K CA -0.008 56.126 56.287 -0.255 0.000 1.065 24 K CB 0.680 33.105 32.500 -0.125 0.000 0.886 24 K HN 0.420 nan 8.250 nan 0.000 0.546 25 R N 0.197 120.485 120.500 -0.354 0.000 2.564 25 R HA 0.342 4.682 4.340 0.000 0.000 0.284 25 R C -1.055 175.126 176.300 -0.198 0.000 1.031 25 R CA -0.661 55.318 56.100 -0.202 0.000 0.904 25 R CB 0.802 31.073 30.300 -0.048 0.000 1.199 25 R HN -0.061 nan 8.270 nan 0.000 0.443 26 Y N 0.414 120.789 120.300 0.126 0.000 2.453 26 Y HA 0.227 4.777 4.550 -0.000 0.000 0.326 26 Y C 1.216 177.242 175.900 0.210 0.000 1.186 26 Y CA -0.558 57.607 58.100 0.109 0.000 1.200 26 Y CB 1.064 39.515 38.460 -0.016 0.000 1.247 26 Y HN 0.465 nan 8.280 nan 0.000 0.482 27 E N 0.915 121.355 120.200 0.399 0.000 2.608 27 E HA 0.057 4.407 4.350 0.000 0.000 0.259 27 E C 0.790 177.534 176.600 0.241 0.000 0.951 27 E CA 1.341 57.998 56.400 0.428 0.000 0.945 27 E CB 0.013 29.922 29.700 0.349 0.000 0.916 27 E HN 0.950 nan 8.360 nan 0.000 0.477 28 G N 3.477 112.397 108.800 0.200 0.000 2.157 28 G HA2 -0.306 3.654 3.960 0.000 0.000 0.239 28 G HA3 -0.306 3.654 3.960 0.000 0.000 0.239 28 G C 0.104 175.071 174.900 0.111 0.000 0.982 28 G CA 0.308 45.485 45.100 0.129 0.000 0.650 28 G HN 0.565 nan 8.290 nan 0.000 0.527 29 Q N 0.277 120.156 119.800 0.131 0.000 2.278 29 Q HA 0.551 4.891 4.340 0.000 0.000 0.257 29 Q C 0.618 176.666 176.000 0.079 0.000 0.928 29 Q CA -0.675 55.191 55.803 0.105 0.000 0.932 29 Q CB 1.861 30.674 28.738 0.124 0.000 1.221 29 Q HN 0.228 nan 8.270 nan 0.000 0.434 30 V N 3.887 123.838 119.914 0.061 0.000 2.673 30 V HA 0.172 4.292 4.120 0.000 0.000 0.303 30 V C 0.278 176.398 176.094 0.043 0.000 1.046 30 V CA -0.032 62.296 62.300 0.047 0.000 1.126 30 V CB 0.475 32.321 31.823 0.038 0.000 0.934 30 V HN 0.595 nan 8.190 nan 0.000 0.487 31 V N 3.488 123.425 119.914 0.038 0.000 3.130 31 V HA 0.721 4.841 4.120 0.000 0.000 0.310 31 V C -0.582 175.530 176.094 0.031 0.000 1.158 31 V CA -1.250 61.070 62.300 0.034 0.000 1.029 31 V CB 2.434 34.277 31.823 0.033 0.000 1.057 31 V HN 0.822 nan 8.190 nan 0.000 0.436 32 R N 2.124 122.643 120.500 0.031 0.000 2.540 32 R HA 0.778 5.118 4.340 0.000 0.000 0.287 32 R C 0.129 176.454 176.300 0.041 0.000 0.980 32 R CA -0.132 55.986 56.100 0.031 0.000 0.966 32 R CB 1.839 32.154 30.300 0.025 0.000 1.106 32 R HN 1.161 nan 8.270 nan 0.000 0.480 33 A N 1.255 124.101 122.820 0.043 0.000 2.548 33 A HA 0.365 4.685 4.320 0.000 0.000 0.247 33 A C 1.248 178.878 177.584 0.077 0.000 1.067 33 A CA 1.108 53.182 52.037 0.063 0.000 0.757 33 A CB -0.447 18.585 19.000 0.054 0.000 0.996 33 A HN 0.968 nan 8.150 nan 0.000 0.504 34 G N 2.417 111.296 108.800 0.131 0.000 2.339 34 G HA2 -0.222 3.738 3.960 0.000 0.000 0.209 34 G HA3 -0.222 3.738 3.960 0.000 0.000 0.209 34 G C 0.292 175.246 174.900 0.090 0.000 1.015 34 G CA 0.038 45.203 45.100 0.107 0.000 0.635 34 G HN 0.864 nan 8.290 nan 0.000 0.499 35 N N 1.874 120.619 118.700 0.076 0.000 2.292 35 N HA 0.276 5.016 4.740 0.000 0.000 0.258 35 N C 0.578 176.142 175.510 0.090 0.000 1.261 35 N CA 0.431 53.514 53.050 0.055 0.000 0.845 35 N CB 0.585 39.096 38.487 0.040 0.000 1.064 35 N HN 0.642 nan 8.380 nan 0.000 0.471 36 I N 2.735 123.339 120.570 0.056 0.000 2.532 36 I HA 0.136 4.306 4.170 0.000 0.000 0.292 36 I C 0.083 176.212 176.117 0.020 0.000 1.014 36 I CA -0.145 61.203 61.300 0.079 0.000 1.340 36 I CB 0.850 38.876 38.000 0.043 0.000 1.422 36 I HN 0.562 nan 8.210 nan 0.000 0.528 37 L N 6.351 127.577 121.223 0.006 0.000 2.609 37 L HA 0.329 4.669 4.340 0.000 0.000 0.230 37 L C -0.220 176.574 176.870 -0.127 0.000 1.064 37 L CA 0.228 55.027 54.840 -0.067 0.000 0.873 37 L CB 0.419 42.424 42.059 -0.090 0.000 1.139 37 L HN 0.444 nan 8.230 nan 0.000 0.490 38 V N 0.308 120.162 119.914 -0.099 0.000 2.817 38 V HA 0.471 4.591 4.120 0.000 0.000 0.303 38 V C -1.019 175.037 176.094 -0.063 0.000 1.151 38 V CA -0.769 61.440 62.300 -0.152 0.000 0.929 38 V CB 2.454 34.136 31.823 -0.235 0.000 1.030 38 V HN 0.045 nan 8.190 nan 0.000 0.427 39 R N 3.723 124.184 120.500 -0.065 0.000 2.480 39 R HA 0.747 5.087 4.340 0.000 0.000 0.306 39 R C -0.851 175.452 176.300 0.004 0.000 0.958 39 R CA -0.466 55.630 56.100 -0.007 0.000 0.861 39 R CB 2.124 32.417 30.300 -0.013 0.000 1.171 39 R HN 1.032 nan 8.270 nan 0.000 0.445 40 Q N 0.718 120.549 119.800 0.052 0.000 2.438 40 Q HA 0.420 4.760 4.340 0.000 0.000 0.272 40 Q C -0.324 175.711 176.000 0.059 0.000 0.994 40 Q CA -0.986 54.847 55.803 0.050 0.000 0.887 40 Q CB 1.434 30.206 28.738 0.057 0.000 1.432 40 Q HN 0.187 nan 8.270 nan 0.000 0.392 41 R N 1.493 121.996 120.500 0.006 0.000 2.064 41 R HA 0.135 4.475 4.340 0.000 0.000 0.228 41 R C 1.244 177.431 176.300 -0.189 0.000 1.144 41 R CA 1.890 57.982 56.100 -0.013 0.000 0.932 41 R CB -0.847 29.440 30.300 -0.022 0.000 0.833 41 R HN 0.678 nan 8.270 nan 0.000 0.429 42 G N -1.435 107.160 108.800 -0.343 0.000 3.075 42 G HA2 0.112 4.072 3.960 0.000 0.000 0.156 42 G HA3 0.112 4.072 3.960 0.000 0.000 0.156 42 G C -0.013 174.339 174.900 -0.913 0.000 1.403 42 G CA 0.110 44.747 45.100 -0.771 0.000 1.033 42 G HN 0.244 nan 8.290 nan 0.000 0.589 43 T N -0.122 114.075 114.554 -0.594 0.000 3.214 43 T HA 0.188 4.538 4.350 0.000 0.000 0.264 43 T C 2.038 176.645 174.700 -0.154 0.000 1.012 43 T CA -0.105 61.809 62.100 -0.310 0.000 0.901 43 T CB -0.422 68.331 68.868 -0.191 0.000 1.070 43 T HN 0.408 nan 8.240 nan 0.000 0.561 44 R N 0.195 120.628 120.500 -0.111 0.000 2.227 44 R HA -0.151 4.189 4.340 0.000 0.000 0.259 44 R C -0.233 175.989 176.300 -0.131 0.000 1.139 44 R CA 1.509 57.580 56.100 -0.048 0.000 0.969 44 R CB -0.277 30.101 30.300 0.130 0.000 0.903 44 R HN 0.345 nan 8.270 nan 0.000 0.452 45 F N 0.491 120.374 119.950 -0.112 0.000 2.458 45 F HA 0.357 4.884 4.527 -0.000 0.000 0.336 45 F C 0.086 175.751 175.800 -0.226 0.000 1.114 45 F CA -0.954 56.958 58.000 -0.147 0.000 0.987 45 F CB 1.553 40.509 39.000 -0.073 0.000 1.130 45 F HN -0.280 nan 8.300 nan 0.000 0.458 46 K N 3.926 124.145 120.400 -0.302 0.000 2.118 46 K HA 0.470 4.790 4.320 0.000 0.000 0.254 46 K C -2.770 173.644 176.600 -0.311 0.000 0.961 46 K CA -1.972 54.086 56.287 -0.381 0.000 0.876 46 K CB 1.109 33.195 32.500 -0.690 0.000 1.077 46 K HN 0.209 nan 8.250 nan 0.000 0.440 47 P HA 0.042 nan 4.420 nan 0.000 0.276 47 P C -0.387 176.844 177.300 -0.116 0.000 1.235 47 P CA -0.014 62.996 63.100 -0.150 0.000 0.772 47 P CB 1.177 32.796 31.700 -0.134 0.000 0.871 48 G N 3.162 111.772 108.800 -0.317 0.000 2.940 48 G HA2 0.290 4.250 3.960 0.000 0.000 0.164 48 G HA3 0.290 4.250 3.960 0.000 0.000 0.164 48 G C -0.697 174.082 174.900 -0.202 0.000 1.326 48 G CA -0.850 43.921 45.100 -0.549 0.000 1.020 48 G HN 0.315 nan 8.290 nan 0.000 0.586 49 K N 1.668 122.138 120.400 0.116 0.000 2.402 49 K HA 0.064 4.384 4.320 0.000 0.000 0.279 49 K C -0.420 176.195 176.600 0.026 0.000 1.082 49 K CA 0.350 56.720 56.287 0.139 0.000 1.080 49 K CB -0.059 32.572 32.500 0.219 0.000 0.899 49 K HN 0.436 nan 8.250 nan 0.000 0.469 50 N N 0.789 119.470 118.700 -0.032 0.000 2.806 50 N HA -0.147 4.593 4.740 0.000 0.000 0.248 50 N C -1.557 173.873 175.510 -0.134 0.000 1.081 50 N CA 0.511 53.524 53.050 -0.062 0.000 0.680 50 N CB -0.923 37.550 38.487 -0.023 0.000 0.941 50 N HN 0.204 nan 8.380 nan 0.000 0.554 51 V N -0.096 119.693 119.914 -0.209 0.000 2.577 51 V HA 0.631 4.751 4.120 0.000 0.000 0.294 51 V C 0.956 176.762 176.094 -0.480 0.000 1.052 51 V CA -0.399 61.701 62.300 -0.334 0.000 0.891 51 V CB 1.824 33.483 31.823 -0.274 0.000 1.017 51 V HN 0.373 nan 8.190 nan 0.000 0.436 52 G N 3.490 111.707 108.800 -0.973 0.000 2.588 52 G HA2 0.691 4.651 3.960 0.000 0.000 0.281 52 G HA3 0.691 4.651 3.960 0.000 0.000 0.281 52 G C -0.572 173.864 174.900 -0.773 0.000 1.236 52 G CA -0.525 43.897 45.100 -1.130 0.000 0.969 52 G HN 0.802 nan 8.290 nan 0.000 0.504 53 M N 0.678 120.191 119.600 -0.145 0.000 2.272 53 M HA 0.477 4.957 4.480 0.000 0.000 0.240 53 M C 0.047 176.496 176.300 0.249 0.000 0.991 53 M CA -0.446 54.944 55.300 0.149 0.000 1.008 53 M CB 1.120 33.746 32.600 0.044 0.000 2.221 53 M HN 0.797 nan 8.290 nan 0.000 0.469 54 G N 3.014 111.998 108.800 0.307 0.000 2.684 54 G HA2 0.262 4.222 3.960 0.000 0.000 0.255 54 G HA3 0.262 4.222 3.960 0.000 0.000 0.255 54 G C 0.335 175.202 174.900 -0.055 0.000 1.219 54 G CA -0.636 44.519 45.100 0.091 0.000 0.901 54 G HN 0.978 nan 8.290 nan 0.000 0.548 55 R N 0.003 120.447 120.500 -0.093 0.000 2.165 55 R HA -0.177 4.163 4.340 0.000 0.000 0.254 55 R C 1.051 177.195 176.300 -0.260 0.000 1.153 55 R CA 1.865 57.868 56.100 -0.162 0.000 0.971 55 R CB -0.227 30.009 30.300 -0.107 0.000 0.878 55 R HN 0.690 nan 8.270 nan 0.000 0.449 56 D N -0.686 119.626 120.400 -0.147 0.000 2.722 56 D HA 0.007 4.647 4.640 0.000 0.000 0.239 56 D C -0.332 176.021 176.300 0.088 0.000 1.249 56 D CA -0.561 53.400 54.000 -0.065 0.000 0.830 56 D CB -0.336 40.471 40.800 0.011 0.000 1.025 56 D HN 0.172 nan 8.370 nan 0.000 0.486 57 F N -0.660 119.308 119.950 0.031 0.000 3.006 57 F HA -0.242 4.285 4.527 -0.000 0.000 0.289 57 F C 0.357 176.183 175.800 0.045 0.000 0.772 57 F CA 0.716 58.736 58.000 0.034 0.000 1.162 57 F CB -2.618 36.397 39.000 0.024 0.000 1.382 57 F HN -0.027 nan 8.300 nan 0.000 0.406 58 T N 3.044 117.704 114.554 0.178 0.000 2.814 58 T HA 0.523 4.873 4.350 0.000 0.000 0.297 58 T C 0.551 175.392 174.700 0.235 0.000 0.956 58 T CA -0.305 61.891 62.100 0.160 0.000 1.123 58 T CB 0.785 69.713 68.868 0.100 0.000 0.902 58 T HN 0.112 nan 8.240 nan 0.000 0.528 59 L N 4.905 126.220 121.223 0.155 0.000 2.325 59 L HA 0.745 5.085 4.340 0.000 0.000 0.279 59 L C -0.339 176.633 176.870 0.169 0.000 1.054 59 L CA -0.939 53.955 54.840 0.089 0.000 0.804 59 L CB 0.674 42.705 42.059 -0.047 0.000 1.200 59 L HN 0.696 nan 8.230 nan 0.000 0.436 60 F N 0.106 120.024 119.950 -0.054 0.000 2.654 60 F HA 0.803 5.330 4.527 0.000 0.000 0.308 60 F C -0.243 175.531 175.800 -0.043 0.000 1.108 60 F CA -1.339 56.632 58.000 -0.049 0.000 0.957 60 F CB 1.051 40.029 39.000 -0.037 0.000 1.309 60 F HN 0.464 nan 8.300 nan 0.000 0.446 61 A N 2.328 125.201 122.820 0.088 0.000 2.511 61 A HA 0.423 4.743 4.320 0.000 0.000 0.242 61 A C 0.250 177.862 177.584 0.046 0.000 1.069 61 A CA -0.233 51.813 52.037 0.016 0.000 0.763 61 A CB 0.166 19.195 19.000 0.048 0.000 1.001 61 A HN 0.990 nan 8.150 nan 0.000 0.498 62 L N 2.266 123.465 121.223 -0.040 0.000 2.556 62 L HA 0.190 4.530 4.340 0.000 0.000 0.226 62 L C 0.292 177.176 176.870 0.023 0.000 1.089 62 L CA 0.343 55.179 54.840 -0.007 0.000 0.864 62 L CB 0.311 42.322 42.059 -0.079 0.000 1.067 62 L HN 0.733 nan 8.230 nan 0.000 0.477 63 V N -5.660 114.263 119.914 0.015 0.000 3.206 63 V HA 0.498 4.618 4.120 0.000 0.000 0.305 63 V C -1.555 174.553 176.094 0.023 0.000 1.257 63 V CA -1.123 61.189 62.300 0.020 0.000 1.057 63 V CB 1.977 33.808 31.823 0.012 0.000 1.075 63 V HN -0.150 nan 8.190 nan 0.000 0.443 64 D N 1.750 122.164 120.400 0.023 0.000 2.352 64 D HA 0.689 5.329 4.640 0.000 0.000 0.245 64 D C 0.386 176.699 176.300 0.023 0.000 1.224 64 D CA 1.215 55.230 54.000 0.024 0.000 0.879 64 D CB 0.903 41.716 40.800 0.022 0.000 1.057 64 D HN 1.196 nan 8.370 nan 0.000 0.491 65 G N -0.023 108.792 108.800 0.025 0.000 2.606 65 G HA2 0.437 4.397 3.960 0.000 0.000 0.300 65 G HA3 0.437 4.397 3.960 0.000 0.000 0.300 65 G C -1.180 173.741 174.900 0.035 0.000 1.360 65 G CA -0.652 44.464 45.100 0.027 0.000 0.783 65 G HN 0.255 nan 8.290 nan 0.000 0.484 66 V N 0.527 120.465 119.914 0.040 0.000 2.583 66 V HA 0.346 4.466 4.120 0.000 0.000 0.287 66 V C 0.685 176.818 176.094 0.066 0.000 1.051 66 V CA -0.477 61.855 62.300 0.055 0.000 1.010 66 V CB 1.281 33.137 31.823 0.055 0.000 0.988 66 V HN 0.539 nan 8.190 nan 0.000 0.478 67 V N 5.086 125.052 119.914 0.087 0.000 2.715 67 V HA 0.288 4.408 4.120 0.000 0.000 0.299 67 V C 0.252 176.434 176.094 0.148 0.000 1.054 67 V CA -0.273 62.086 62.300 0.098 0.000 1.077 67 V CB 0.795 32.702 31.823 0.140 0.000 0.972 67 V HN 1.083 nan 8.190 nan 0.000 0.484 68 E N 2.889 123.167 120.200 0.130 0.000 2.314 68 E HA 0.619 4.969 4.350 0.000 0.000 0.272 68 E C -1.822 174.904 176.600 0.211 0.000 0.884 68 E CA -0.770 55.749 56.400 0.198 0.000 0.753 68 E CB 1.928 31.689 29.700 0.103 0.000 1.213 68 E HN 0.333 nan 8.360 nan 0.000 0.432 69 F N 0.961 121.030 119.950 0.198 0.000 2.458 69 F HA 0.424 4.951 4.527 -0.000 0.000 0.330 69 F C 0.213 176.150 175.800 0.228 0.000 1.082 69 F CA -0.450 57.705 58.000 0.258 0.000 0.995 69 F CB 2.290 41.434 39.000 0.240 0.000 1.170 69 F HN 0.476 nan 8.300 nan 0.000 0.478 70 Q N 1.817 121.877 119.800 0.433 0.000 2.289 70 Q HA 0.284 4.624 4.340 0.000 0.000 0.270 70 Q C -2.158 174.025 176.000 0.305 0.000 1.038 70 Q CA -0.829 55.160 55.803 0.309 0.000 0.812 70 Q CB 2.437 31.346 28.738 0.284 0.000 1.300 70 Q HN 0.669 nan 8.270 nan 0.000 0.427 71 D N 1.753 122.270 120.400 0.195 0.000 2.391 71 D HA 0.290 4.930 4.640 0.000 0.000 0.245 71 D C -0.591 175.776 176.300 0.112 0.000 1.069 71 D CA -0.373 53.716 54.000 0.147 0.000 0.831 71 D CB 0.848 41.699 40.800 0.084 0.000 1.204 71 D HN 0.458 nan 8.370 nan 0.000 0.503 72 R N 3.455 124.034 120.500 0.132 0.000 2.748 72 R HA 0.406 4.746 4.340 0.000 0.000 0.395 72 R C 1.217 177.558 176.300 0.068 0.000 1.128 72 R CA -0.298 55.849 56.100 0.077 0.000 1.042 72 R CB 0.492 30.821 30.300 0.048 0.000 1.392 72 R HN 0.636 nan 8.270 nan 0.000 0.582 73 G N 2.802 111.632 108.800 0.050 0.000 2.690 73 G HA2 -0.446 3.514 3.960 0.000 0.000 0.334 73 G HA3 -0.446 3.514 3.960 0.000 0.000 0.334 73 G C 1.075 175.992 174.900 0.028 0.000 1.250 73 G CA 0.541 45.657 45.100 0.027 0.000 0.994 73 G HN 0.361 nan 8.290 nan 0.000 0.549 74 R N 0.434 120.947 120.500 0.023 0.000 2.261 74 R HA 0.018 4.358 4.340 0.000 0.000 0.236 74 R C 2.595 178.918 176.300 0.038 0.000 1.141 74 R CA 1.313 57.425 56.100 0.021 0.000 1.001 74 R CB -0.690 29.619 30.300 0.016 0.000 0.866 74 R HN 0.589 nan 8.270 nan 0.000 0.468 75 L N -0.752 120.512 121.223 0.069 0.000 2.307 75 L HA 0.106 4.446 4.340 0.000 0.000 0.211 75 L C 1.041 178.021 176.870 0.183 0.000 1.099 75 L CA 0.674 55.593 54.840 0.131 0.000 0.816 75 L CB -0.266 41.876 42.059 0.139 0.000 0.952 75 L HN 0.364 nan 8.230 nan 0.000 0.455 76 G N 0.692 109.563 108.800 0.118 0.000 2.525 76 G HA2 -0.144 3.816 3.960 0.000 0.000 0.685 76 G HA3 -0.144 3.816 3.960 0.000 0.000 0.685 76 G C -0.817 174.113 174.900 0.049 0.000 1.290 76 G CA -0.863 44.231 45.100 -0.010 0.000 0.915 76 G HN 0.249 nan 8.290 nan 0.000 0.548 77 R N -0.881 119.491 120.500 -0.213 0.000 2.668 77 R HA 0.757 5.097 4.340 0.000 0.000 0.279 77 R C -1.275 174.864 176.300 -0.268 0.000 0.976 77 R CA -0.765 55.276 56.100 -0.099 0.000 0.978 77 R CB 1.321 31.435 30.300 -0.309 0.000 1.133 77 R HN 0.485 nan 8.270 nan 0.000 0.484 78 Y N -0.209 120.107 120.300 0.027 0.000 2.499 78 Y HA 0.424 4.974 4.550 0.000 0.000 0.347 78 Y C -0.405 175.416 175.900 -0.131 0.000 0.987 78 Y CA -1.149 56.918 58.100 -0.055 0.000 1.044 78 Y CB 2.226 40.649 38.460 -0.063 0.000 1.245 78 Y HN 0.238 nan 8.280 nan 0.000 0.461 79 V N 2.865 122.647 119.914 -0.220 0.000 2.459 79 V HA 0.516 4.636 4.120 0.000 0.000 0.295 79 V C -0.395 175.461 176.094 -0.397 0.000 1.029 79 V CA -0.791 61.252 62.300 -0.427 0.000 0.874 79 V CB 1.046 32.568 31.823 -0.503 0.000 0.985 79 V HN 0.793 nan 8.190 nan 0.000 0.438 80 H N 2.138 121.114 119.070 -0.158 0.000 2.834 80 H HA 0.721 5.277 4.556 0.000 0.000 0.369 80 H C -1.377 173.904 175.328 -0.078 0.000 1.174 80 H CA -0.779 55.220 56.048 -0.082 0.000 1.165 80 H CB 2.773 32.513 29.762 -0.038 0.000 1.820 80 H HN 0.457 nan 8.280 nan 0.000 0.558 81 V N 2.234 122.195 119.914 0.078 0.000 2.407 81 V HA 0.231 4.351 4.120 0.000 0.000 0.291 81 V C 0.167 176.291 176.094 0.050 0.000 1.018 81 V CA -1.027 61.300 62.300 0.046 0.000 0.842 81 V CB 1.160 32.989 31.823 0.011 0.000 0.996 81 V HN 0.665 nan 8.190 nan 0.000 0.426 82 R N 5.382 125.909 120.500 0.044 0.000 2.288 82 R HA 0.406 4.746 4.340 0.000 0.000 0.330 82 R C -2.460 173.854 176.300 0.023 0.000 1.069 82 R CA -1.323 54.793 56.100 0.026 0.000 0.941 82 R CB 0.294 30.603 30.300 0.014 0.000 0.998 82 R HN 0.386 nan 8.270 nan 0.000 0.452 83 P HA -0.046 nan 4.420 nan 0.000 0.278 83 P C -0.675 176.634 177.300 0.015 0.000 1.268 83 P CA -0.135 62.974 63.100 0.016 0.000 0.813 83 P CB 0.347 32.054 31.700 0.012 0.000 1.180 84 L N -4.562 116.669 121.223 0.014 0.000 2.568 84 L HA 0.915 5.255 4.340 0.000 0.000 0.257 84 L C -0.772 176.105 176.870 0.011 0.000 1.024 84 L CA -1.535 53.313 54.840 0.013 0.000 0.854 84 L CB 0.595 42.663 42.059 0.016 0.000 1.460 84 L HN 0.545 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