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 2wy7_1_Q DATA FIRST_RESID 12 DATA SEQUENCE VSIEKAIVRH DERVKSANDA ISKLNEKDSI ENRRLAQREV NKAPMDVKEH DATA SEQUENCE LQKQLDALVA QKDAEK 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.095 176.094 0.002 0.000 1.182 12 V CA 0.000 62.300 62.300 0.001 0.000 1.235 12 V CB 0.000 31.824 31.823 0.001 0.000 1.184 13 S N 0.850 116.551 115.700 0.001 0.000 2.356 13 S HA -0.039 4.431 4.470 0.000 0.000 0.223 13 S C 1.581 176.183 174.600 0.003 0.000 1.032 13 S CA 2.201 60.402 58.200 0.003 0.000 1.005 13 S CB -0.221 62.980 63.200 0.002 0.000 0.867 13 S HN 0.669 nan 8.310 nan 0.000 0.449 14 I N 1.316 121.885 120.570 -0.001 0.000 2.252 14 I HA -0.149 4.021 4.170 0.000 0.000 0.245 14 I C 2.630 178.746 176.117 -0.003 0.000 1.102 14 I CA 1.190 62.488 61.300 -0.004 0.000 1.385 14 I CB -0.311 37.684 38.000 -0.009 0.000 1.064 14 I HN 0.309 nan 8.210 nan 0.000 0.414 15 E N 1.383 121.582 120.200 -0.001 0.000 2.051 15 E HA -0.224 4.126 4.350 0.000 0.000 0.192 15 E C 2.148 178.752 176.600 0.007 0.000 0.991 15 E CA 1.158 57.558 56.400 0.001 0.000 0.799 15 E CB 0.195 29.895 29.700 0.000 0.000 0.748 15 E HN 0.216 nan 8.360 nan 0.000 0.449 16 K N 0.231 120.637 120.400 0.009 0.000 2.063 16 K HA -0.134 4.186 4.320 0.000 0.000 0.208 16 K C 2.113 178.726 176.600 0.022 0.000 1.048 16 K CA 1.179 57.474 56.287 0.013 0.000 0.928 16 K CB -0.496 32.011 32.500 0.011 0.000 0.713 16 K HN 0.216 nan 8.250 nan 0.000 0.442 17 A N 1.427 124.260 122.820 0.022 0.000 1.902 17 A HA -0.115 4.205 4.320 0.000 0.000 0.217 17 A C 2.308 179.924 177.584 0.052 0.000 1.181 17 A CA 1.162 53.220 52.037 0.036 0.000 0.623 17 A CB -0.560 18.456 19.000 0.026 0.000 0.818 17 A HN 0.190 nan 8.150 nan 0.000 0.443 18 I N -0.514 120.071 120.570 0.024 0.000 2.179 18 I HA -0.228 3.942 4.170 0.000 0.000 0.242 18 I C 2.348 178.497 176.117 0.052 0.000 1.088 18 I CA 1.243 62.553 61.300 0.017 0.000 1.357 18 I CB -0.253 37.740 38.000 -0.011 0.000 1.051 18 I HN 0.163 nan 8.210 nan 0.000 0.409 19 V N 0.582 120.520 119.914 0.040 0.000 2.358 19 V HA -0.257 3.863 4.120 0.000 0.000 0.246 19 V C 2.589 178.713 176.094 0.051 0.000 1.047 19 V CA 1.746 64.070 62.300 0.039 0.000 1.035 19 V CB -0.697 31.140 31.823 0.024 0.000 0.658 19 V HN 0.360 nan 8.190 nan 0.000 0.452 20 R N -0.255 120.276 120.500 0.053 0.000 2.081 20 R HA -0.181 4.159 4.340 0.000 0.000 0.235 20 R C 2.397 178.734 176.300 0.063 0.000 1.131 20 R CA 1.770 57.898 56.100 0.046 0.000 0.960 20 R CB -0.979 29.344 30.300 0.038 0.000 0.856 20 R HN 0.660 nan 8.270 nan 0.000 0.436 21 H N 0.305 119.376 119.070 0.001 0.000 2.321 21 H HA -0.109 4.447 4.556 0.000 0.000 0.300 21 H C 1.042 176.371 175.328 0.002 0.000 1.087 21 H CA 2.046 58.095 56.048 0.001 0.000 1.319 21 H CB -0.043 29.718 29.762 -0.001 0.000 1.379 21 H HN 0.223 nan 8.280 nan 0.000 0.501 22 D N 0.628 121.145 120.400 0.194 0.000 2.123 22 D HA -0.141 4.499 4.640 0.000 0.000 0.196 22 D C 2.204 178.531 176.300 0.046 0.000 0.992 22 D CA 1.049 55.117 54.000 0.115 0.000 0.833 22 D CB -0.201 40.644 40.800 0.076 0.000 0.954 22 D HN 0.596 nan 8.370 nan 0.000 0.455 23 E N 0.248 120.466 120.200 0.029 0.000 2.058 23 E HA -0.162 4.188 4.350 0.000 0.000 0.194 23 E C 2.281 178.873 176.600 -0.013 0.000 0.997 23 E CA 0.819 57.224 56.400 0.008 0.000 0.801 23 E CB 0.027 29.732 29.700 0.007 0.000 0.746 23 E HN 0.245 nan 8.360 nan 0.000 0.450 24 R N 0.249 120.725 120.500 -0.041 0.000 2.075 24 R HA -0.077 4.263 4.340 0.000 0.000 0.232 24 R C 2.458 178.718 176.300 -0.067 0.000 1.126 24 R CA 0.994 57.053 56.100 -0.068 0.000 0.963 24 R CB -0.286 29.944 30.300 -0.118 0.000 0.858 24 R HN 0.038 nan 8.270 nan 0.000 0.435 25 V N 1.569 121.438 119.914 -0.075 0.000 2.358 25 V HA -0.256 3.864 4.120 0.000 0.000 0.246 25 V C 2.359 178.453 176.094 0.001 0.000 1.047 25 V CA 1.735 64.015 62.300 -0.033 0.000 1.035 25 V CB -0.438 31.393 31.823 0.013 0.000 0.658 25 V HN 0.292 nan 8.190 nan 0.000 0.452 26 K N -0.031 120.374 120.400 0.007 0.000 2.057 26 K HA -0.203 4.117 4.320 0.000 0.000 0.207 26 K C 2.495 179.097 176.600 0.004 0.000 1.049 26 K CA 1.681 57.974 56.287 0.012 0.000 0.931 26 K CB -0.326 32.182 32.500 0.013 0.000 0.714 26 K HN 0.381 nan 8.250 nan 0.000 0.440 27 S N -0.181 115.517 115.700 -0.003 0.000 2.370 27 S HA -0.165 4.305 4.470 0.000 0.000 0.226 27 S C 1.921 176.519 174.600 -0.004 0.000 1.033 27 S CA 1.370 59.566 58.200 -0.005 0.000 1.011 27 S CB -0.341 62.852 63.200 -0.011 0.000 0.852 27 S HN 0.491 nan 8.310 nan 0.000 0.457 28 A N 1.443 124.259 122.820 -0.006 0.000 1.873 28 A HA -0.112 4.208 4.320 0.000 0.000 0.215 28 A C 1.938 179.526 177.584 0.006 0.000 1.186 28 A CA 2.028 54.063 52.037 -0.003 0.000 0.616 28 A CB -1.309 17.688 19.000 -0.004 0.000 0.823 28 A HN 0.718 nan 8.150 nan 0.000 0.442 29 N N 0.121 118.829 118.700 0.013 0.000 2.069 29 N HA -0.193 4.547 4.740 0.000 0.000 0.191 29 N C 1.143 176.661 175.510 0.012 0.000 1.031 29 N CA 2.107 55.169 53.050 0.019 0.000 0.852 29 N CB -0.271 38.231 38.487 0.026 0.000 1.018 29 N HN 0.391 nan 8.380 nan 0.000 0.423 30 D N -0.327 120.078 120.400 0.009 0.000 2.144 30 D HA -0.028 4.612 4.640 0.000 0.000 0.200 30 D C 1.837 178.139 176.300 0.003 0.000 0.978 30 D CA 1.160 55.163 54.000 0.006 0.000 0.833 30 D CB -0.585 40.219 40.800 0.005 0.000 0.961 30 D HN 0.466 nan 8.370 nan 0.000 0.470 31 A N 0.613 123.434 122.820 0.002 0.000 1.902 31 A HA -0.133 4.187 4.320 0.000 0.000 0.217 31 A C 2.327 179.910 177.584 -0.001 0.000 1.181 31 A CA 0.881 52.917 52.037 -0.001 0.000 0.623 31 A CB -0.678 18.321 19.000 -0.003 0.000 0.818 31 A HN 0.193 nan 8.150 nan 0.000 0.443 32 I N -0.379 120.191 120.570 -0.000 0.000 2.226 32 I HA -0.214 3.956 4.170 0.000 0.000 0.245 32 I C 2.660 178.777 176.117 -0.000 0.000 1.100 32 I CA 1.434 62.732 61.300 -0.002 0.000 1.374 32 I CB -0.290 37.709 38.000 -0.002 0.000 1.057 32 I HN 0.217 nan 8.210 nan 0.000 0.413 33 S N 0.368 116.070 115.700 0.003 0.000 2.382 33 S HA -0.232 4.238 4.470 0.000 0.000 0.228 33 S C 1.987 176.588 174.600 0.002 0.000 1.027 33 S CA 1.382 59.584 58.200 0.003 0.000 0.991 33 S CB -0.229 62.975 63.200 0.006 0.000 0.823 33 S HN 0.340 nan 8.310 nan 0.000 0.469 34 K N 0.807 121.208 120.400 0.001 0.000 2.026 34 K HA -0.103 4.217 4.320 0.000 0.000 0.208 34 K C 2.119 178.719 176.600 -0.001 0.000 1.048 34 K CA 1.146 57.433 56.287 0.000 0.000 0.929 34 K CB -0.309 32.191 32.500 -0.000 0.000 0.713 34 K HN 0.216 nan 8.250 nan 0.000 0.439 35 L N 1.964 123.186 121.223 -0.002 0.000 2.042 35 L HA -0.207 4.133 4.340 0.000 0.000 0.210 35 L C 1.842 178.711 176.870 -0.003 0.000 1.076 35 L CA 1.985 56.823 54.840 -0.003 0.000 0.749 35 L CB -0.984 41.072 42.059 -0.005 0.000 0.893 35 L HN 0.286 nan 8.230 nan 0.000 0.432 36 N N -0.489 118.209 118.700 -0.003 0.000 2.104 36 N HA -0.220 4.520 4.740 0.000 0.000 0.190 36 N C 1.750 177.260 175.510 -0.001 0.000 1.024 36 N CA 1.555 54.604 53.050 -0.002 0.000 0.853 36 N CB -0.103 38.384 38.487 -0.001 0.000 1.008 36 N HN 0.387 nan 8.380 nan 0.000 0.424 37 E N -0.060 120.140 120.200 -0.001 0.000 2.150 37 E HA -0.071 4.279 4.350 0.000 0.000 0.193 37 E C 0.231 176.830 176.600 -0.001 0.000 0.985 37 E CA 0.834 57.234 56.400 -0.000 0.000 0.814 37 E CB 0.060 29.760 29.700 0.000 0.000 0.752 37 E HN 0.413 nan 8.360 nan 0.000 0.466 38 K N 1.299 121.698 120.400 -0.001 0.000 2.651 38 K HA 0.066 4.386 4.320 0.000 0.000 0.259 38 K C -1.722 174.877 176.600 -0.002 0.000 1.017 38 K CA -0.425 55.861 56.287 -0.002 0.000 0.897 38 K CB 1.157 33.656 32.500 -0.001 0.000 1.262 38 K HN -0.279 nan 8.250 nan 0.000 0.460 39 D N 2.838 123.236 120.400 -0.002 0.000 2.346 39 D HA 0.109 4.749 4.640 0.000 0.000 0.260 39 D C -0.790 175.509 176.300 -0.003 0.000 1.252 39 D CA 0.692 54.690 54.000 -0.003 0.000 0.895 39 D CB 0.660 41.458 40.800 -0.003 0.000 1.097 39 D HN 0.522 nan 8.370 nan 0.000 0.489 40 S N 3.285 118.983 115.700 -0.003 0.000 2.618 40 S HA 0.368 4.838 4.470 0.000 0.000 0.277 40 S C 1.153 175.751 174.600 -0.003 0.000 1.138 40 S CA -0.899 57.299 58.200 -0.003 0.000 0.844 40 S CB 0.983 64.181 63.200 -0.002 0.000 1.127 40 S HN 0.187 nan 8.310 nan 0.000 0.474 41 I N 1.368 121.936 120.570 -0.003 0.000 2.226 41 I HA -0.121 4.049 4.170 0.000 0.000 0.245 41 I C 2.648 178.763 176.117 -0.003 0.000 1.100 41 I CA 1.783 63.081 61.300 -0.003 0.000 1.374 41 I CB -1.286 36.712 38.000 -0.003 0.000 1.057 41 I HN 0.980 nan 8.210 nan 0.000 0.413 42 E N 1.003 121.201 120.200 -0.003 0.000 2.058 42 E HA -0.253 4.097 4.350 0.000 0.000 0.194 42 E C 1.847 178.445 176.600 -0.003 0.000 0.997 42 E CA 1.443 57.841 56.400 -0.003 0.000 0.801 42 E CB 0.090 29.788 29.700 -0.002 0.000 0.746 42 E HN 0.431 nan 8.360 nan 0.000 0.450 43 N N 0.431 119.129 118.700 -0.003 0.000 2.244 43 N HA -0.101 4.639 4.740 0.000 0.000 0.183 43 N C 1.748 177.255 175.510 -0.004 0.000 1.016 43 N CA 0.807 53.855 53.050 -0.003 0.000 0.866 43 N CB -0.231 38.254 38.487 -0.003 0.000 0.980 43 N HN 0.161 nan 8.380 nan 0.000 0.430 44 R N 0.607 121.104 120.500 -0.005 0.000 2.075 44 R HA 0.062 4.402 4.340 0.000 0.000 0.232 44 R C 2.210 178.506 176.300 -0.006 0.000 1.126 44 R CA 1.068 57.164 56.100 -0.006 0.000 0.963 44 R CB -0.050 30.246 30.300 -0.006 0.000 0.858 44 R HN 0.220 nan 8.270 nan 0.000 0.435 45 R N 0.376 120.873 120.500 -0.005 0.000 2.066 45 R HA -0.052 4.288 4.340 0.000 0.000 0.232 45 R C 2.335 178.632 176.300 -0.005 0.000 1.131 45 R CA 1.148 57.245 56.100 -0.005 0.000 0.955 45 R CB -0.371 29.927 30.300 -0.004 0.000 0.851 45 R HN 0.163 nan 8.270 nan 0.000 0.432 46 L N 0.216 121.436 121.223 -0.005 0.000 2.046 46 L HA -0.178 4.162 4.340 0.000 0.000 0.208 46 L C 2.685 179.552 176.870 -0.006 0.000 1.077 46 L CA 1.354 56.191 54.840 -0.005 0.000 0.747 46 L CB -0.602 41.454 42.059 -0.004 0.000 0.896 46 L HN 0.264 nan 8.230 nan 0.000 0.432 47 A N -0.435 122.382 122.820 -0.006 0.000 1.877 47 A HA -0.275 4.045 4.320 0.000 0.000 0.216 47 A C 2.226 179.805 177.584 -0.008 0.000 1.186 47 A CA 1.828 53.861 52.037 -0.006 0.000 0.620 47 A CB -0.551 18.445 19.000 -0.007 0.000 0.822 47 A HN 0.394 nan 8.150 nan 0.000 0.443 48 Q N 0.051 119.847 119.800 -0.008 0.000 2.124 48 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 48 Q C 2.156 178.152 176.000 -0.008 0.000 0.977 48 Q CA 2.159 57.958 55.803 -0.008 0.000 0.850 48 Q CB -0.352 28.381 28.738 -0.008 0.000 0.901 48 Q HN 0.665 nan 8.270 nan 0.000 0.429 49 R N -0.326 120.170 120.500 -0.008 0.000 2.070 49 R HA -0.145 4.196 4.340 0.000 0.000 0.233 49 R C 1.769 178.063 176.300 -0.010 0.000 1.137 49 R CA 1.638 57.733 56.100 -0.008 0.000 0.945 49 R CB -0.124 30.172 30.300 -0.007 0.000 0.845 49 R HN 0.219 nan 8.270 nan 0.000 0.430 50 E N 0.269 120.463 120.200 -0.010 0.000 2.106 50 E HA -0.123 4.227 4.350 0.000 0.000 0.192 50 E C 2.122 178.714 176.600 -0.014 0.000 0.984 50 E CA 1.034 57.427 56.400 -0.012 0.000 0.806 50 E CB -0.257 29.438 29.700 -0.010 0.000 0.750 50 E HN 0.225 nan 8.360 nan 0.000 0.458 51 V N 1.927 121.834 119.914 -0.011 0.000 2.295 51 V HA -0.286 3.834 4.120 0.000 0.000 0.246 51 V C 1.886 177.973 176.094 -0.012 0.000 1.049 51 V CA 1.986 64.280 62.300 -0.010 0.000 1.024 51 V CB -0.716 31.102 31.823 -0.008 0.000 0.648 51 V HN 0.291 nan 8.190 nan 0.000 0.447 52 N N -0.384 118.309 118.700 -0.011 0.000 2.289 52 N HA -0.164 4.576 4.740 0.000 0.000 0.184 52 N C 1.603 177.103 175.510 -0.016 0.000 1.016 52 N CA 0.919 53.962 53.050 -0.011 0.000 0.872 52 N CB -0.092 38.389 38.487 -0.009 0.000 0.973 52 N HN 0.493 nan 8.380 nan 0.000 0.433 53 K N 0.375 120.763 120.400 -0.020 0.000 2.444 53 K HA 0.182 4.502 4.320 0.000 0.000 0.193 53 K C 0.244 176.818 176.600 -0.042 0.000 1.024 53 K CA -0.278 55.993 56.287 -0.026 0.000 1.077 53 K CB 0.480 32.966 32.500 -0.023 0.000 0.833 53 K HN 0.113 nan 8.250 nan 0.000 0.517 54 A N 2.730 125.523 122.820 -0.045 0.000 2.366 54 A HA 0.259 4.579 4.320 0.000 0.000 0.249 54 A C -2.354 175.174 177.584 -0.094 0.000 1.084 54 A CA -1.226 50.765 52.037 -0.077 0.000 0.794 54 A CB -0.145 18.822 19.000 -0.055 0.000 1.034 54 A HN -0.064 nan 8.150 nan 0.000 0.491 55 P HA 0.016 nan 4.420 nan 0.000 0.266 55 P C 0.902 178.176 177.300 -0.042 0.000 1.195 55 P CA -0.002 63.007 63.100 -0.152 0.000 0.768 55 P CB 0.350 31.807 31.700 -0.405 0.000 0.838 56 M N 3.055 122.654 119.600 -0.001 0.000 2.202 56 M HA -0.208 4.272 4.480 0.000 0.000 0.262 56 M C 1.288 177.613 176.300 0.042 0.000 1.063 56 M CA 2.026 57.337 55.300 0.018 0.000 1.097 56 M CB -0.358 32.254 32.600 0.019 0.000 1.382 56 M HN 0.364 nan 8.290 nan 0.000 0.413 57 D N -0.115 120.329 120.400 0.074 0.000 2.264 57 D HA -0.125 4.515 4.640 0.000 0.000 0.208 57 D C 1.361 177.714 176.300 0.088 0.000 0.966 57 D CA 1.695 55.746 54.000 0.084 0.000 0.864 57 D CB -0.527 40.333 40.800 0.101 0.000 0.933 57 D HN 0.474 nan 8.370 nan 0.000 0.499 58 V N -3.770 116.204 119.914 0.100 0.000 3.477 58 V HA 0.286 4.406 4.120 0.000 0.000 0.297 58 V C 2.135 178.286 176.094 0.094 0.000 1.433 58 V CA -0.224 62.136 62.300 0.101 0.000 1.052 58 V CB -0.203 31.696 31.823 0.128 0.000 0.895 58 V HN -0.107 nan 8.190 nan 0.000 0.438 59 K N 1.455 121.890 120.400 0.057 0.000 2.032 59 K HA -0.227 4.093 4.320 0.000 0.000 0.209 59 K C 2.156 178.785 176.600 0.049 0.000 1.048 59 K CA 2.177 58.487 56.287 0.039 0.000 0.927 59 K CB -0.125 32.385 32.500 0.018 0.000 0.712 59 K HN 0.689 nan 8.250 nan 0.000 0.441 60 E N -0.252 119.983 120.200 0.058 0.000 2.058 60 E HA -0.287 4.064 4.350 0.000 0.000 0.194 60 E C 2.064 178.699 176.600 0.059 0.000 0.997 60 E CA 1.277 57.707 56.400 0.049 0.000 0.801 60 E CB -0.152 29.578 29.700 0.050 0.000 0.746 60 E HN 0.441 nan 8.360 nan 0.000 0.450 61 H N 0.538 119.615 119.070 0.011 0.000 2.319 61 H HA -0.131 4.425 4.556 0.000 0.000 0.299 61 H C 2.289 177.622 175.328 0.008 0.000 1.092 61 H CA 1.723 57.778 56.048 0.011 0.000 1.302 61 H CB -0.064 29.709 29.762 0.017 0.000 1.373 61 H HN 0.224 nan 8.280 nan 0.000 0.497 62 L N 0.403 121.667 121.223 0.069 0.000 2.093 62 L HA -0.181 4.160 4.340 0.000 0.000 0.208 62 L C 2.874 179.719 176.870 -0.040 0.000 1.085 62 L CA 1.279 56.126 54.840 0.013 0.000 0.755 62 L CB -0.327 41.761 42.059 0.049 0.000 0.904 62 L HN 0.257 nan 8.230 nan 0.000 0.435 63 Q N 0.577 120.360 119.800 -0.028 0.000 2.079 63 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 63 Q C 2.107 178.073 176.000 -0.056 0.000 0.974 63 Q CA 1.652 57.436 55.803 -0.032 0.000 0.840 63 Q CB 0.019 28.748 28.738 -0.015 0.000 0.898 63 Q HN 0.273 nan 8.270 nan 0.000 0.430 64 K N -0.214 120.134 120.400 -0.087 0.000 2.057 64 K HA -0.222 4.098 4.320 0.000 0.000 0.207 64 K C 2.153 178.674 176.600 -0.130 0.000 1.049 64 K CA 1.542 57.763 56.287 -0.109 0.000 0.931 64 K CB -0.143 32.271 32.500 -0.144 0.000 0.714 64 K HN 0.380 nan 8.250 nan 0.000 0.440 65 Q N 0.916 120.606 119.800 -0.183 0.000 2.050 65 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 65 Q C 2.226 178.182 176.000 -0.074 0.000 0.980 65 Q CA 1.243 56.961 55.803 -0.142 0.000 0.840 65 Q CB -0.071 28.578 28.738 -0.149 0.000 0.898 65 Q HN 0.178 nan 8.270 nan 0.000 0.424 66 L N 1.646 122.834 121.223 -0.058 0.000 1.989 66 L HA -0.229 4.111 4.340 0.000 0.000 0.211 66 L C 1.651 178.501 176.870 -0.032 0.000 1.071 66 L CA 2.248 57.067 54.840 -0.035 0.000 0.749 66 L CB -0.780 41.263 42.059 -0.026 0.000 0.890 66 L HN 0.235 nan 8.230 nan 0.000 0.431 67 D N -0.092 120.286 120.400 -0.036 0.000 2.133 67 D HA -0.211 4.429 4.640 0.000 0.000 0.195 67 D C 2.185 178.467 176.300 -0.028 0.000 0.997 67 D CA 1.696 55.678 54.000 -0.029 0.000 0.840 67 D CB -0.353 40.429 40.800 -0.030 0.000 0.947 67 D HN 0.532 nan 8.370 nan 0.000 0.452 68 A N 0.558 123.356 122.820 -0.037 0.000 1.902 68 A HA -0.144 4.176 4.320 0.000 0.000 0.217 68 A C 2.151 179.721 177.584 -0.024 0.000 1.181 68 A CA 1.045 53.063 52.037 -0.031 0.000 0.623 68 A CB -0.708 18.268 19.000 -0.040 0.000 0.818 68 A HN 0.237 nan 8.150 nan 0.000 0.443 69 L N -0.071 121.137 121.223 -0.025 0.000 2.046 69 L HA -0.097 4.243 4.340 0.000 0.000 0.208 69 L C 2.414 179.275 176.870 -0.014 0.000 1.077 69 L CA 1.861 56.690 54.840 -0.018 0.000 0.747 69 L CB -0.568 41.481 42.059 -0.017 0.000 0.896 69 L HN 0.159 nan 8.230 nan 0.000 0.432 70 V N -0.030 119.875 119.914 -0.015 0.000 2.343 70 V HA -0.274 3.846 4.120 0.000 0.000 0.247 70 V C 2.790 178.878 176.094 -0.011 0.000 1.051 70 V CA 1.536 63.828 62.300 -0.012 0.000 1.036 70 V CB -1.336 30.480 31.823 -0.012 0.000 0.654 70 V HN 0.596 nan 8.190 nan 0.000 0.451 71 A N -0.819 121.994 122.820 -0.012 0.000 1.908 71 A HA -0.326 3.994 4.320 0.000 0.000 0.218 71 A C 2.256 179.835 177.584 -0.009 0.000 1.181 71 A CA 2.245 54.275 52.037 -0.011 0.000 0.627 71 A CB -0.563 18.430 19.000 -0.012 0.000 0.818 71 A HN 0.604 nan 8.150 nan 0.000 0.445 72 Q N -0.566 119.228 119.800 -0.010 0.000 2.030 72 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 72 Q C 1.896 177.892 176.000 -0.007 0.000 0.986 72 Q CA 1.763 57.561 55.803 -0.008 0.000 0.843 72 Q CB -0.102 28.631 28.738 -0.009 0.000 0.904 72 Q HN 0.450 nan 8.270 nan 0.000 0.420 73 K N 0.712 121.108 120.400 -0.007 0.000 2.057 73 K HA -0.141 4.180 4.320 0.000 0.000 0.207 73 K C 1.703 178.300 176.600 -0.005 0.000 1.049 73 K CA 1.364 57.648 56.287 -0.006 0.000 0.931 73 K CB -0.394 32.102 32.500 -0.006 0.000 0.714 73 K HN 0.328 nan 8.250 nan 0.000 0.440 74 D N 0.727 121.123 120.400 -0.006 0.000 2.144 74 D HA -0.098 4.542 4.640 0.000 0.000 0.199 74 D C 1.772 178.070 176.300 -0.004 0.000 0.984 74 D CA 1.290 55.287 54.000 -0.005 0.000 0.834 74 D CB -0.073 40.723 40.800 -0.006 0.000 0.955 74 D HN 0.183 nan 8.370 nan 0.000 0.465 75 A N 0.845 123.662 122.820 -0.005 0.000 1.930 75 A HA -0.172 4.148 4.320 0.000 0.000 0.217 75 A C 2.022 179.604 177.584 -0.003 0.000 1.175 75 A CA 1.260 53.295 52.037 -0.004 0.000 0.627 75 A CB -0.452 18.545 19.000 -0.004 0.000 0.815 75 A HN 0.191 nan 8.150 nan 0.000 0.443 76 E N 0.034 120.232 120.200 -0.004 0.000 2.204 76 E HA -0.087 4.263 4.350 0.000 0.000 0.194 76 E C 0.698 177.296 176.600 -0.003 0.000 0.989 76 E CA 0.524 56.922 56.400 -0.003 0.000 0.824 76 E CB -0.005 29.693 29.700 -0.003 0.000 0.756 76 E HN 0.542 nan 8.360 nan 0.000 0.477 77 K N 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