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 3ohd_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.001 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 1.579 121.494 119.914 0.000 0.000 2.881 2 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 2 V C -0.306 175.768 176.094 -0.034 0.000 1.070 2 V CA 0.205 62.485 62.300 -0.034 0.000 1.074 2 V CB 0.907 32.703 31.823 -0.046 0.000 1.012 2 V HN 0.860 nan 8.190 nan 0.000 0.482 3 K N 3.976 124.333 120.400 -0.071 0.000 2.469 3 K HA 0.634 4.954 4.320 -0.000 0.000 0.268 3 K C -1.888 174.673 176.600 -0.066 0.000 1.027 3 K CA -0.882 55.380 56.287 -0.041 0.000 0.893 3 K CB 2.194 34.682 32.500 -0.019 0.000 1.460 3 K HN 0.553 nan 8.250 nan 0.000 0.449 4 I N 2.011 122.570 120.570 -0.019 0.000 2.468 4 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 4 I C -0.369 175.754 176.117 0.011 0.000 1.039 4 I CA -0.314 60.979 61.300 -0.012 0.000 1.074 4 I CB 1.589 39.605 38.000 0.025 0.000 1.228 4 I HN 0.584 nan 8.210 nan 0.000 0.436 5 R N 4.175 124.683 120.500 0.013 0.000 2.826 5 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 5 R C -1.975 174.361 176.300 0.060 0.000 1.031 5 R CA -1.037 55.080 56.100 0.029 0.000 0.900 5 R CB 0.797 31.109 30.300 0.020 0.000 1.318 5 R HN 0.166 nan 8.270 nan 0.000 0.447 6 L N 1.436 122.698 121.223 0.065 0.000 2.265 6 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 6 L C -0.140 176.844 176.870 0.190 0.000 1.058 6 L CA -0.169 54.757 54.840 0.143 0.000 0.809 6 L CB 1.264 43.327 42.059 0.006 0.000 1.179 6 L HN 0.790 nan 8.230 nan 0.000 0.429 7 A N 5.037 127.990 122.820 0.221 0.000 2.280 7 A HA 0.476 4.796 4.320 -0.000 0.000 0.320 7 A C 0.522 178.057 177.584 -0.082 0.000 1.366 7 A CA -0.654 51.434 52.037 0.086 0.000 0.938 7 A CB 0.123 19.220 19.000 0.162 0.000 1.157 7 A HN 0.674 nan 8.150 nan 0.000 0.536 8 R N 0.901 121.294 120.500 -0.178 0.000 2.817 8 R HA 0.354 4.694 4.340 -0.000 0.000 0.264 8 R C -1.139 174.711 176.300 -0.751 0.000 1.009 8 R CA 1.108 56.990 56.100 -0.363 0.000 1.133 8 R CB 0.193 30.323 30.300 -0.284 0.000 1.013 8 R HN 0.617 nan 8.270 nan 0.000 0.453 9 F N -1.752 118.125 119.950 -0.121 0.000 2.817 9 F HA 0.386 4.913 4.527 -0.000 0.000 0.317 9 F C 0.328 176.085 175.800 -0.073 0.000 1.168 9 F CA 0.208 58.169 58.000 -0.065 0.000 0.911 9 F CB 1.216 40.197 39.000 -0.031 0.000 1.337 9 F HN 0.793 nan 8.300 nan 0.000 0.464 10 G N 1.114 109.991 108.800 0.130 0.000 2.755 10 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 10 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 10 G C -0.403 174.506 174.900 0.014 0.000 1.427 10 G CA -0.635 44.479 45.100 0.022 0.000 0.873 10 G HN 0.867 nan 8.290 nan 0.000 0.580 11 S N 0.419 116.122 115.700 0.005 0.000 2.658 11 S HA 0.246 4.716 4.470 -0.000 0.000 0.249 11 S C 0.975 175.551 174.600 -0.040 0.000 1.363 11 S CA 0.442 58.633 58.200 -0.016 0.000 0.964 11 S CB 0.439 63.636 63.200 -0.006 0.000 0.973 11 S HN 0.850 nan 8.310 nan 0.000 0.588 12 K N 0.568 120.912 120.400 -0.093 0.000 2.350 12 K HA -0.010 4.310 4.320 -0.000 0.000 0.279 12 K C -0.416 176.078 176.600 -0.176 0.000 1.027 12 K CA -0.060 56.090 56.287 -0.229 0.000 0.969 12 K CB -0.039 32.254 32.500 -0.345 0.000 0.954 12 K HN 0.672 nan 8.250 nan 0.000 0.474 13 H N 0.905 119.976 119.070 0.002 0.000 2.820 13 H HA -0.195 4.361 4.556 -0.000 0.000 0.295 13 H C -0.723 174.611 175.328 0.011 0.000 1.187 13 H CA 0.917 56.968 56.048 0.005 0.000 1.144 13 H CB -1.462 28.305 29.762 0.007 0.000 1.354 13 H HN 0.628 nan 8.280 nan 0.000 0.395 14 N N -0.062 118.691 118.700 0.089 0.000 2.636 14 N HA 0.174 4.914 4.740 -0.000 0.000 0.287 14 N C -2.841 172.720 175.510 0.085 0.000 1.817 14 N CA -1.461 51.649 53.050 0.099 0.000 0.842 14 N CB 0.815 39.381 38.487 0.131 0.000 1.353 14 N HN -0.009 nan 8.380 nan 0.000 0.500 15 P HA -0.002 nan 4.420 nan 0.000 0.269 15 P C -0.523 176.610 177.300 -0.279 0.000 1.200 15 P CA 0.873 63.830 63.100 -0.239 0.000 0.779 15 P CB 0.327 31.898 31.700 -0.215 0.000 0.841 16 H N -1.126 117.660 119.070 -0.472 0.000 3.932 16 H HA 0.170 4.726 4.556 -0.000 0.000 0.211 16 H C -0.507 174.774 175.328 -0.079 0.000 1.212 16 H CA -0.295 55.645 56.048 -0.180 0.000 1.232 16 H CB -0.843 28.908 29.762 -0.018 0.000 3.042 16 H HN 0.297 nan 8.280 nan 0.000 0.548 17 Y N 0.640 121.004 120.300 0.106 0.000 2.914 17 Y HA -0.098 4.452 4.550 -0.000 0.000 0.348 17 Y C 1.063 177.145 175.900 0.303 0.000 1.278 17 Y CA 0.709 58.902 58.100 0.155 0.000 1.491 17 Y CB 0.440 38.911 38.460 0.019 0.000 1.334 17 Y HN 0.238 nan 8.280 nan 0.000 0.650 18 R N 2.415 123.215 120.500 0.499 0.000 2.468 18 R HA 0.316 4.656 4.340 -0.000 0.000 0.302 18 R C -1.517 174.932 176.300 0.249 0.000 1.041 18 R CA -0.855 55.481 56.100 0.394 0.000 0.899 18 R CB 0.499 31.095 30.300 0.494 0.000 1.167 18 R HN 0.511 nan 8.270 nan 0.000 0.483 19 I N 4.986 125.669 120.570 0.188 0.000 2.671 19 I HA 0.025 4.195 4.170 -0.000 0.000 0.285 19 I C 0.306 176.419 176.117 -0.007 0.000 1.148 19 I CA 0.570 61.928 61.300 0.096 0.000 1.386 19 I CB 0.141 38.183 38.000 0.069 0.000 1.406 19 I HN 0.286 nan 8.210 nan 0.000 0.540 20 V N 7.265 127.160 119.914 -0.031 0.000 3.159 20 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 20 V C -0.811 175.215 176.094 -0.114 0.000 1.190 20 V CA -0.747 61.466 62.300 -0.145 0.000 1.037 20 V CB 3.198 34.884 31.823 -0.228 0.000 1.060 20 V HN 0.422 nan 8.190 nan 0.000 0.437 21 V N 1.150 120.948 119.914 -0.193 0.000 2.313 21 V HA 0.847 4.967 4.120 -0.000 0.000 0.278 21 V C -0.078 175.875 176.094 -0.236 0.000 1.017 21 V CA 0.024 62.148 62.300 -0.292 0.000 0.823 21 V CB 0.372 31.788 31.823 -0.678 0.000 1.010 21 V HN 0.981 nan 8.190 nan 0.000 0.443 22 T N 0.723 115.197 114.554 -0.134 0.000 2.678 22 T HA 0.514 4.864 4.350 -0.000 0.000 0.260 22 T C -0.700 173.947 174.700 -0.089 0.000 0.932 22 T CA -0.512 61.543 62.100 -0.075 0.000 1.043 22 T CB 1.827 70.698 68.868 0.004 0.000 1.413 22 T HN 0.754 nan 8.240 nan 0.000 0.568 23 D N -0.437 119.936 120.400 -0.045 0.000 2.193 23 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 23 D C 1.336 177.627 176.300 -0.015 0.000 1.064 23 D CA -0.443 53.539 54.000 -0.031 0.000 0.845 23 D CB 1.944 42.733 40.800 -0.018 0.000 1.148 23 D HN 0.650 nan 8.370 nan 0.000 0.464 24 A N 4.734 127.547 122.820 -0.011 0.000 2.054 24 A HA -0.235 4.085 4.320 -0.000 0.000 0.223 24 A C 1.733 179.316 177.584 -0.002 0.000 1.169 24 A CA 1.373 53.407 52.037 -0.004 0.000 0.655 24 A CB -0.270 18.730 19.000 -0.001 0.000 0.812 24 A HN 0.708 nan 8.150 nan 0.000 0.462 25 R N -0.898 119.601 120.500 -0.002 0.000 2.391 25 R HA 0.178 4.518 4.340 -0.000 0.000 0.249 25 R C 0.359 176.658 176.300 -0.001 0.000 0.957 25 R CA -0.285 55.815 56.100 -0.001 0.000 1.093 25 R CB 0.215 30.515 30.300 0.000 0.000 1.156 25 R HN 0.363 nan 8.270 nan 0.000 0.526 26 R N 1.947 122.447 120.500 -0.001 0.000 2.541 26 R HA 0.172 4.512 4.340 -0.000 0.000 0.263 26 R C 0.326 176.626 176.300 0.000 0.000 1.112 26 R CA -0.387 55.713 56.100 0.000 0.000 1.170 26 R CB 0.663 30.966 30.300 0.005 0.000 1.167 26 R HN 0.047 nan 8.270 nan 0.000 0.582 27 K N 0.830 121.229 120.400 -0.002 0.000 2.098 27 K HA 0.170 4.490 4.320 -0.000 0.000 0.257 27 K C 0.799 177.397 176.600 -0.004 0.000 0.999 27 K CA -0.532 55.751 56.287 -0.006 0.000 0.924 27 K CB 1.433 33.924 32.500 -0.014 0.000 1.028 27 K HN 0.498 nan 8.250 nan 0.000 0.466 28 R N 0.877 121.371 120.500 -0.010 0.000 2.196 28 R HA -0.212 4.128 4.340 -0.000 0.000 0.227 28 R C 0.299 176.581 176.300 -0.030 0.000 1.108 28 R CA 2.551 58.644 56.100 -0.012 0.000 0.884 28 R CB -0.435 29.853 30.300 -0.021 0.000 0.839 28 R HN 0.729 nan 8.270 nan 0.000 0.431 29 D N 0.527 120.876 120.400 -0.085 0.000 2.826 29 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 29 D C 0.298 176.572 176.300 -0.044 0.000 1.238 29 D CA 0.658 54.573 54.000 -0.141 0.000 0.894 29 D CB -0.128 40.534 40.800 -0.229 0.000 1.100 29 D HN 0.459 nan 8.370 nan 0.000 0.453 30 G N 0.104 108.904 108.800 0.000 0.000 2.504 30 G HA2 0.045 4.005 3.960 -0.000 0.000 0.257 30 G HA3 0.045 4.005 3.960 -0.000 0.000 0.257 30 G C 0.037 174.927 174.900 -0.016 0.000 1.451 30 G CA -0.602 44.497 45.100 -0.002 0.000 1.059 30 G HN 0.094 nan 8.290 nan 0.000 0.550 31 K N 0.834 121.210 120.400 -0.041 0.000 2.231 31 K HA 0.205 4.525 4.320 -0.000 0.000 0.275 31 K C -0.801 175.764 176.600 -0.058 0.000 1.105 31 K CA -0.379 55.842 56.287 -0.111 0.000 0.931 31 K CB 0.006 32.455 32.500 -0.086 0.000 1.296 31 K HN 0.530 nan 8.250 nan 0.000 0.446 32 Y N 2.765 123.078 120.300 0.020 0.000 2.309 32 Y HA 0.178 4.728 4.550 -0.000 0.000 0.327 32 Y C 1.028 176.913 175.900 -0.025 0.000 1.172 32 Y CA -1.310 56.787 58.100 -0.004 0.000 1.280 32 Y CB 0.547 39.023 38.460 0.026 0.000 1.234 32 Y HN 0.279 nan 8.280 nan 0.000 0.512 33 I N 0.846 121.523 120.570 0.178 0.000 2.394 33 I HA -0.038 4.132 4.170 -0.000 0.000 0.251 33 I C 0.644 176.852 176.117 0.152 0.000 1.136 33 I CA 1.087 62.425 61.300 0.064 0.000 1.425 33 I CB -1.283 36.615 38.000 -0.171 0.000 1.079 33 I HN 0.916 nan 8.210 nan 0.000 0.425 34 E N 0.402 120.694 120.200 0.154 0.000 2.401 34 E HA 0.149 4.499 4.350 -0.000 0.000 0.283 34 E C -1.115 175.386 176.600 -0.165 0.000 1.053 34 E CA -0.611 55.863 56.400 0.123 0.000 0.842 34 E CB 1.865 31.704 29.700 0.231 0.000 1.222 34 E HN 0.011 nan 8.360 nan 0.000 0.429 35 K N 4.183 124.453 120.400 -0.217 0.000 2.172 35 K HA 0.445 4.765 4.320 -0.000 0.000 0.276 35 K C 0.002 176.557 176.600 -0.075 0.000 1.013 35 K CA -0.470 55.626 56.287 -0.318 0.000 0.913 35 K CB 0.558 32.877 32.500 -0.302 0.000 1.055 35 K HN 0.492 nan 8.250 nan 0.000 0.461 36 I N 1.076 121.613 120.570 -0.055 0.000 2.926 36 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 36 I C -0.163 175.951 176.117 -0.005 0.000 1.463 36 I CA -0.565 60.739 61.300 0.006 0.000 0.892 36 I CB 0.827 38.857 38.000 0.049 0.000 1.874 36 I HN 0.796 nan 8.210 nan 0.000 0.620 37 G N 2.707 111.520 108.800 0.021 0.000 2.730 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 37 G C -0.890 174.071 174.900 0.101 0.000 1.343 37 G CA -0.178 44.925 45.100 0.005 0.000 0.826 37 G HN 0.891 nan 8.290 nan 0.000 0.582 38 Y N -1.962 118.374 120.300 0.060 0.000 2.719 38 Y HA 0.901 5.451 4.550 -0.000 0.000 0.335 38 Y C 0.032 176.078 175.900 0.242 0.000 1.198 38 Y CA -1.297 56.884 58.100 0.135 0.000 1.274 38 Y CB 1.216 39.749 38.460 0.121 0.000 1.500 38 Y HN 1.625 nan 8.280 nan 0.000 0.616 39 Y N 1.043 121.523 120.300 0.299 0.000 2.168 39 Y HA 0.208 4.758 4.550 -0.000 0.000 0.313 39 Y C -2.413 173.670 175.900 0.305 0.000 1.290 39 Y CA -2.172 56.046 58.100 0.197 0.000 1.410 39 Y CB 0.604 39.125 38.460 0.102 0.000 1.306 39 Y HN 0.803 nan 8.280 nan 0.000 0.384 40 D N 9.105 129.749 120.400 0.406 0.000 2.467 40 D HA 0.449 5.089 4.640 -0.000 0.000 0.220 40 D C -2.085 174.320 176.300 0.175 0.000 1.103 40 D CA -2.428 51.585 54.000 0.021 0.000 0.886 40 D CB 1.524 42.328 40.800 0.006 0.000 1.025 40 D HN 0.307 nan 8.370 nan 0.000 0.514 41 P HA -0.059 nan 4.420 nan 0.000 0.250 41 P C 0.530 177.909 177.300 0.132 0.000 1.239 41 P CA 0.378 63.601 63.100 0.204 0.000 0.756 41 P CB 0.186 31.921 31.700 0.057 0.000 1.013 42 R N -0.122 120.401 120.500 0.038 0.000 2.373 42 R HA 0.118 4.458 4.340 -0.000 0.000 0.221 42 R C 0.486 176.728 176.300 -0.096 0.000 0.893 42 R CA -0.198 55.883 56.100 -0.032 0.000 1.049 42 R CB 0.077 30.353 30.300 -0.041 0.000 1.119 42 R HN -0.006 nan 8.270 nan 0.000 0.535 43 K N 0.420 120.769 120.400 -0.086 0.000 3.012 43 K HA -0.189 4.131 4.320 -0.000 0.000 0.259 43 K C 0.869 177.394 176.600 -0.125 0.000 0.989 43 K CA 1.275 57.417 56.287 -0.241 0.000 0.728 43 K CB -2.232 29.766 32.500 -0.837 0.000 1.260 43 K HN 0.406 nan 8.250 nan 0.000 0.480 44 T N -4.415 110.123 114.554 -0.027 0.000 2.995 44 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 44 T C 0.901 175.626 174.700 0.041 0.000 1.091 44 T CA 0.930 63.031 62.100 0.000 0.000 1.128 44 T CB 0.160 69.043 68.868 0.024 0.000 0.891 44 T HN 0.231 nan 8.240 nan 0.000 0.492 45 T N 3.396 118.007 114.554 0.094 0.000 2.824 45 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 45 T C -1.774 173.038 174.700 0.187 0.000 0.995 45 T CA -1.601 60.583 62.100 0.141 0.000 1.009 45 T CB 1.996 70.977 68.868 0.189 0.000 0.955 45 T HN -0.009 nan 8.240 nan 0.000 0.452 46 P HA -0.025 nan 4.420 nan 0.000 0.225 46 P C -0.289 177.222 177.300 0.351 0.000 1.148 46 P CA 0.906 64.129 63.100 0.204 0.000 0.779 46 P CB 0.139 31.921 31.700 0.137 0.000 0.780 47 D N -0.045 120.555 120.400 0.334 0.000 2.736 47 D HA 0.051 4.691 4.640 -0.000 0.000 0.293 47 D C 1.248 177.765 176.300 0.362 0.000 1.241 47 D CA -0.561 53.616 54.000 0.295 0.000 0.965 47 D CB -0.278 40.651 40.800 0.215 0.000 0.992 47 D HN 0.218 nan 8.370 nan 0.000 0.510 48 W N 0.578 121.955 121.300 0.128 0.000 2.441 48 W HA 0.151 4.811 4.660 -0.000 0.000 0.302 48 W C 0.174 176.807 176.519 0.191 0.000 1.191 48 W CA -0.078 57.387 57.345 0.200 0.000 1.327 48 W CB -0.946 28.633 29.460 0.199 0.000 1.128 48 W HN 0.133 nan 8.180 nan 0.000 0.522 49 L N 1.727 122.586 121.223 -0.606 0.000 2.387 49 L HA 0.630 4.970 4.340 -0.000 0.000 0.266 49 L C -0.160 176.365 176.870 -0.576 0.000 1.059 49 L CA -0.766 53.699 54.840 -0.625 0.000 0.801 49 L CB 1.155 42.607 42.059 -1.012 0.000 1.223 49 L HN -0.042 nan 8.230 nan 0.000 0.456 50 K N 2.015 122.096 120.400 -0.532 0.000 2.712 50 K HA 0.409 4.729 4.320 -0.000 0.000 0.274 50 K C -2.439 173.960 176.600 -0.336 0.000 1.025 50 K CA -0.421 55.578 56.287 -0.481 0.000 0.904 50 K CB 1.120 33.203 32.500 -0.696 0.000 1.392 50 K HN 0.392 nan 8.250 nan 0.000 0.392 51 V N 3.679 123.456 119.914 -0.228 0.000 2.707 51 V HA 0.114 4.234 4.120 -0.000 0.000 0.271 51 V C -0.689 175.340 176.094 -0.109 0.000 1.013 51 V CA -1.020 61.188 62.300 -0.153 0.000 0.908 51 V CB 1.444 33.167 31.823 -0.167 0.000 1.051 51 V HN 0.776 nan 8.190 nan 0.000 0.476 52 D N 3.309 123.669 120.400 -0.066 0.000 2.502 52 D HA 0.009 4.649 4.640 -0.000 0.000 0.249 52 D C 1.183 177.455 176.300 -0.047 0.000 1.188 52 D CA 0.601 54.575 54.000 -0.043 0.000 0.890 52 D CB 1.845 42.637 40.800 -0.012 0.000 1.140 52 D HN 0.464 nan 8.370 nan 0.000 0.505 53 V N 1.893 121.769 119.914 -0.063 0.000 2.992 53 V HA 0.019 4.139 4.120 -0.000 0.000 0.250 53 V C 1.994 178.056 176.094 -0.054 0.000 1.090 53 V CA 0.293 62.547 62.300 -0.077 0.000 1.101 53 V CB -0.178 31.586 31.823 -0.099 0.000 0.743 53 V HN 0.333 nan 8.190 nan 0.000 0.468 54 E N 1.162 121.337 120.200 -0.042 0.000 2.118 54 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 54 E C 2.390 178.975 176.600 -0.024 0.000 0.992 54 E CA 1.265 57.644 56.400 -0.034 0.000 0.804 54 E CB -0.151 29.525 29.700 -0.039 0.000 0.741 54 E HN 0.558 nan 8.360 nan 0.000 0.458 55 R N -0.015 120.478 120.500 -0.012 0.000 2.052 55 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 55 R C 2.348 178.706 176.300 0.097 0.000 1.149 55 R CA 0.972 57.081 56.100 0.015 0.000 0.962 55 R CB -0.969 29.372 30.300 0.069 0.000 0.856 55 R HN 0.107 nan 8.270 nan 0.000 0.433 56 A N 2.223 125.101 122.820 0.098 0.000 2.009 56 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 56 A C 2.200 179.824 177.584 0.067 0.000 1.175 56 A CA 1.547 53.643 52.037 0.098 0.000 0.651 56 A CB -0.410 18.579 19.000 -0.019 0.000 0.815 56 A HN 0.169 nan 8.150 nan 0.000 0.459 57 R N -1.884 118.626 120.500 0.017 0.000 2.075 57 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 57 R C 2.073 178.383 176.300 0.017 0.000 1.140 57 R CA 1.754 57.855 56.100 0.001 0.000 0.928 57 R CB -1.313 28.978 30.300 -0.016 0.000 0.834 57 R HN 0.705 nan 8.270 nan 0.000 0.429 58 Y N 0.412 120.627 120.300 -0.142 0.000 2.014 58 Y HA -0.331 4.219 4.550 -0.000 0.000 0.272 58 Y C 2.307 178.082 175.900 -0.210 0.000 1.164 58 Y CA 2.113 60.056 58.100 -0.262 0.000 1.114 58 Y CB -0.800 37.366 38.460 -0.490 0.000 0.961 58 Y HN 0.098 nan 8.280 nan 0.000 0.489 59 W N 0.083 121.509 121.300 0.210 0.000 2.341 59 W HA -0.218 4.442 4.660 0.000 0.000 0.283 59 W C 2.256 178.768 176.519 -0.012 0.000 1.215 59 W CA 0.951 58.356 57.345 0.101 0.000 1.211 59 W CB -0.426 29.117 29.460 0.137 0.000 1.131 59 W HN 0.152 nan 8.180 nan 0.000 0.552 60 L N 0.083 121.410 121.223 0.174 0.000 2.179 60 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 60 L C 2.691 179.565 176.870 0.006 0.000 1.096 60 L CA 1.429 56.328 54.840 0.098 0.000 0.779 60 L CB -0.840 41.279 42.059 0.099 0.000 0.922 60 L HN -0.012 nan 8.230 nan 0.000 0.443 61 S N -0.301 115.344 115.700 -0.092 0.000 2.428 61 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 61 S C 1.328 175.822 174.600 -0.177 0.000 1.014 61 S CA 0.835 58.947 58.200 -0.147 0.000 0.957 61 S CB -0.410 62.660 63.200 -0.217 0.000 0.784 61 S HN 0.292 nan 8.310 nan 0.000 0.499 62 V N -1.912 117.871 119.914 -0.218 0.000 3.043 62 V HA 0.721 4.841 4.120 -0.000 0.000 0.357 62 V C 0.707 176.796 176.094 -0.009 0.000 1.372 62 V CA -0.486 61.725 62.300 -0.149 0.000 1.214 62 V CB -0.947 30.726 31.823 -0.250 0.000 1.224 62 V HN 0.760 nan 8.190 nan 0.000 0.507 63 G N 0.175 108.986 108.800 0.017 0.000 3.429 63 G HA2 0.377 4.337 3.960 -0.000 0.000 0.605 63 G HA3 0.377 4.337 3.960 -0.000 0.000 0.605 63 G C -0.102 174.853 174.900 0.091 0.000 0.973 63 G CA -0.049 45.081 45.100 0.050 0.000 0.774 63 G HN 2.155 nan 8.290 nan 0.000 0.422 64 A N 3.527 126.403 122.820 0.095 0.000 3.411 64 A HA 0.568 4.888 4.320 -0.000 0.000 0.238 64 A C 0.366 177.997 177.584 0.078 0.000 1.140 64 A CA -0.189 51.908 52.037 0.099 0.000 0.980 64 A CB 0.360 19.459 19.000 0.166 0.000 1.371 64 A HN 1.101 nan 8.150 nan 0.000 0.700 65 Q N 1.331 121.165 119.800 0.056 0.000 2.618 65 Q HA 0.080 4.420 4.340 -0.000 0.000 0.344 65 Q C -2.449 173.578 176.000 0.045 0.000 1.073 65 Q CA 0.154 55.985 55.803 0.047 0.000 1.105 65 Q CB -0.026 28.728 28.738 0.028 0.000 1.028 65 Q HN 0.535 nan 8.270 nan 0.000 0.397 66 P HA 0.229 nan 4.420 nan 0.000 0.295 66 P C -0.687 176.636 177.300 0.039 0.000 1.319 66 P CA -0.644 62.487 63.100 0.053 0.000 0.940 66 P CB 1.132 32.884 31.700 0.087 0.000 1.192 67 T N 1.385 115.955 114.554 0.027 0.000 2.854 67 T HA -0.046 4.304 4.350 -0.000 0.000 0.336 67 T C 1.160 175.871 174.700 0.019 0.000 1.095 67 T CA 0.374 62.484 62.100 0.016 0.000 1.118 67 T CB -0.127 68.745 68.868 0.007 0.000 1.025 67 T HN 0.416 nan 8.240 nan 0.000 0.549 68 D N 1.477 121.881 120.400 0.007 0.000 2.088 68 D HA -0.106 4.534 4.640 -0.000 0.000 0.191 68 D C 2.278 178.583 176.300 0.008 0.000 0.992 68 D CA 1.890 55.891 54.000 0.002 0.000 0.831 68 D CB -0.876 39.920 40.800 -0.006 0.000 0.973 68 D HN 0.756 nan 8.370 nan 0.000 0.447 69 T N -1.330 113.227 114.554 0.004 0.000 3.427 69 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 69 T C 1.132 175.842 174.700 0.016 0.000 1.172 69 T CA 0.908 63.013 62.100 0.008 0.000 1.018 69 T CB -0.150 68.716 68.868 -0.004 0.000 0.981 69 T HN 0.115 nan 8.240 nan 0.000 0.555 70 A N 0.411 123.247 122.820 0.027 0.000 2.074 70 A HA 0.408 4.728 4.320 -0.000 0.000 0.200 70 A C 2.294 179.921 177.584 0.072 0.000 1.335 70 A CA 0.096 52.157 52.037 0.039 0.000 0.922 70 A CB -0.241 18.782 19.000 0.039 0.000 0.972 70 A HN 0.434 nan 8.150 nan 0.000 0.475 71 R N 0.238 120.797 120.500 0.098 0.000 2.083 71 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 71 R C 2.428 178.847 176.300 0.197 0.000 1.137 71 R CA 1.792 58.009 56.100 0.194 0.000 0.951 71 R CB -0.275 30.064 30.300 0.064 0.000 0.851 71 R HN 0.538 nan 8.270 nan 0.000 0.434 72 R N 0.627 121.174 120.500 0.079 0.000 2.122 72 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 72 R C 2.266 178.566 176.300 -0.000 0.000 1.129 72 R CA 2.171 58.295 56.100 0.040 0.000 0.925 72 R CB -0.605 29.700 30.300 0.008 0.000 0.850 72 R HN 0.250 nan 8.270 nan 0.000 0.431 73 L N 0.903 122.089 121.223 -0.061 0.000 2.261 73 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 73 L C 2.448 179.233 176.870 -0.142 0.000 1.114 73 L CA 0.731 55.462 54.840 -0.181 0.000 0.777 73 L CB -0.310 41.617 42.059 -0.220 0.000 0.910 73 L HN 0.341 nan 8.230 nan 0.000 0.440 74 L N -0.649 120.549 121.223 -0.042 0.000 2.034 74 L HA -0.153 4.187 4.340 -0.000 0.000 0.203 74 L C 2.856 179.640 176.870 -0.143 0.000 1.074 74 L CA 1.177 55.946 54.840 -0.117 0.000 0.748 74 L CB -0.486 41.508 42.059 -0.109 0.000 0.905 74 L HN 0.278 nan 8.230 nan 0.000 0.439 75 R N 0.580 121.174 120.500 0.157 0.000 2.097 75 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 75 R C 1.911 178.238 176.300 0.045 0.000 1.135 75 R CA 1.713 57.974 56.100 0.269 0.000 0.934 75 R CB -0.337 30.214 30.300 0.419 0.000 0.846 75 R HN 0.308 nan 8.270 nan 0.000 0.431 76 Q N -0.259 119.539 119.800 -0.004 0.000 2.362 76 Q HA -0.020 4.320 4.340 -0.000 0.000 0.210 76 Q C -0.575 175.339 176.000 -0.144 0.000 0.924 76 Q CA 0.557 56.320 55.803 -0.067 0.000 0.982 76 Q CB 0.134 28.821 28.738 -0.085 0.000 1.028 76 Q HN 0.486 nan 8.270 nan 0.000 0.482 77 A N -0.695 122.042 122.820 -0.139 0.000 2.504 77 A HA 0.417 4.737 4.320 -0.000 0.000 0.263 77 A C 0.549 178.043 177.584 -0.150 0.000 0.885 77 A CA 0.149 52.079 52.037 -0.178 0.000 1.086 77 A CB 0.236 19.098 19.000 -0.230 0.000 1.203 77 A HN 0.449 nan 8.150 nan 0.000 0.496 78 G N -0.720 108.011 108.800 -0.114 0.000 2.392 78 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.290 78 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.290 78 G C 0.454 175.260 174.900 -0.156 0.000 1.032 78 G CA 0.459 45.499 45.100 -0.100 0.000 1.269 78 G HN 0.999 nan 8.290 nan 0.000 0.511 79 V N -0.328 119.442 119.914 -0.240 0.000 3.058 79 V HA 0.293 4.413 4.120 -0.000 0.000 0.233 79 V C 2.051 177.878 176.094 -0.446 0.000 1.255 79 V CA 1.770 63.799 62.300 -0.451 0.000 1.267 79 V CB -0.133 31.209 31.823 -0.800 0.000 1.049 79 V HN 0.458 nan 8.190 nan 0.000 0.486 80 F N 0.076 120.011 119.950 -0.024 0.000 2.619 80 F HA 0.321 4.848 4.527 -0.000 0.000 0.293 80 F C 1.403 177.192 175.800 -0.018 0.000 1.119 80 F CA -0.109 57.880 58.000 -0.018 0.000 1.445 80 F CB -0.061 38.928 39.000 -0.018 0.000 1.119 80 F HN -0.079 nan 8.300 nan 0.000 0.573 81 R N 1.983 122.555 120.500 0.119 0.000 2.802 81 R HA -0.100 4.240 4.340 -0.000 0.000 0.264 81 R C 1.175 177.498 176.300 0.038 0.000 0.996 81 R CA 1.064 57.201 56.100 0.062 0.000 1.123 81 R CB 0.344 30.659 30.300 0.025 0.000 0.996 81 R HN 0.329 nan 8.270 nan 0.000 0.444 82 Q N 0.877 120.694 119.800 0.028 0.000 2.024 82 Q HA 0.047 4.387 4.340 -0.000 0.000 0.227 82 Q C -0.058 175.948 176.000 0.009 0.000 0.720 82 Q CA -0.189 55.624 55.803 0.017 0.000 0.884 82 Q CB 0.502 29.254 28.738 0.023 0.000 1.212 82 Q HN 0.739 nan 8.270 nan 0.000 0.450 83 E N 1.304 121.509 120.200 0.010 0.000 3.092 83 E HA -0.270 4.080 4.350 -0.000 0.000 0.398 83 E C 0.324 176.927 176.600 0.004 0.000 1.486 83 E CA 1.936 58.339 56.400 0.005 0.000 1.183 83 E CB -1.847 27.854 29.700 0.001 0.000 1.571 83 E HN 0.707 nan 8.360 nan 0.000 0.502 84 A N 0.000 122.821 122.820 0.002 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486