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 2q5w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVLYFAEIK DILQKAQEDI VLEQALTVQQ FEDLLFERYP QINNKKFQVA DATA SEQUENCE VNEEFVQKSD FIQPNDTVAL IPPVSGG 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 0.000 1 M C 0.000 176.290 176.300 -0.017 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.006 0.000 0.000 2 K N 3.822 124.196 120.400 -0.043 0.000 2.185 2 K HA 0.749 5.068 4.320 -0.001 0.000 0.269 2 K C -1.679 174.861 176.600 -0.099 0.000 0.987 2 K CA -0.600 55.654 56.287 -0.055 0.000 0.865 2 K CB 1.568 34.035 32.500 -0.054 0.000 1.090 2 K HN 0.565 nan 8.250 nan 0.000 0.450 3 V N 6.052 125.890 119.914 -0.127 0.000 2.448 3 V HA 0.414 4.533 4.120 -0.001 0.000 0.295 3 V C -0.444 175.369 176.094 -0.469 0.000 1.025 3 V CA -0.914 61.238 62.300 -0.247 0.000 0.859 3 V CB 1.332 33.067 31.823 -0.147 0.000 0.988 3 V HN 0.673 nan 8.190 nan 0.000 0.431 4 L N 5.161 126.092 121.223 -0.486 0.000 2.346 4 L HA 0.650 4.989 4.340 -0.001 0.000 0.276 4 L C -1.224 175.256 176.870 -0.650 0.000 1.006 4 L CA -0.596 53.948 54.840 -0.494 0.000 0.817 4 L CB 1.646 43.625 42.059 -0.133 0.000 1.272 4 L HN 0.545 nan 8.230 nan 0.000 0.421 5 Y N 1.721 121.750 120.300 -0.452 0.000 2.446 5 Y HA 0.651 5.200 4.550 -0.002 0.000 0.345 5 Y C -0.599 174.845 175.900 -0.759 0.000 0.984 5 Y CA -0.680 57.190 58.100 -0.384 0.000 1.058 5 Y CB 2.200 40.498 38.460 -0.269 0.000 1.220 5 Y HN 0.276 nan 8.280 nan 0.000 0.455 6 F N 0.583 120.609 119.950 0.128 0.000 2.599 6 F HA 0.695 5.221 4.527 -0.001 0.000 0.311 6 F C 0.592 176.428 175.800 0.060 0.000 1.076 6 F CA -0.401 57.643 58.000 0.072 0.000 0.937 6 F CB 1.709 40.742 39.000 0.056 0.000 1.282 6 F HN 0.759 nan 8.300 nan 0.000 0.460 7 A N 1.094 124.040 122.820 0.210 0.000 5.471 7 A HA -0.337 3.982 4.320 -0.001 0.000 0.292 7 A C 1.753 179.385 177.584 0.080 0.000 2.024 7 A CA 1.293 53.414 52.037 0.140 0.000 0.716 7 A CB -1.714 17.381 19.000 0.158 0.000 1.221 7 A HN 0.919 nan 8.150 nan 0.000 0.364 8 E N -0.471 119.774 120.200 0.076 0.000 2.110 8 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 8 E C 1.965 178.570 176.600 0.008 0.000 0.988 8 E CA 1.460 57.885 56.400 0.041 0.000 0.804 8 E CB -0.250 29.480 29.700 0.050 0.000 0.745 8 E HN 0.597 nan 8.360 nan 0.000 0.458 9 I N 1.017 121.598 120.570 0.019 0.000 2.179 9 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 9 I C 2.695 178.716 176.117 -0.160 0.000 1.088 9 I CA 1.216 62.480 61.300 -0.060 0.000 1.357 9 I CB -0.289 37.693 38.000 -0.029 0.000 1.051 9 I HN 0.095 nan 8.210 nan 0.000 0.409 10 K N 0.961 121.312 120.400 -0.082 0.000 2.044 10 K HA -0.270 4.049 4.320 -0.001 0.000 0.210 10 K C 1.675 178.201 176.600 -0.123 0.000 1.049 10 K CA 2.232 58.452 56.287 -0.111 0.000 0.927 10 K CB -0.089 32.373 32.500 -0.062 0.000 0.713 10 K HN 0.204 nan 8.250 nan 0.000 0.443 11 D N 0.530 120.886 120.400 -0.073 0.000 2.117 11 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 11 D C 1.932 178.178 176.300 -0.090 0.000 0.987 11 D CA 1.172 55.135 54.000 -0.062 0.000 0.829 11 D CB -0.089 40.693 40.800 -0.029 0.000 0.961 11 D HN 0.291 nan 8.370 nan 0.000 0.460 12 I N 0.350 120.855 120.570 -0.107 0.000 2.202 12 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 12 I C 2.144 178.146 176.117 -0.190 0.000 1.091 12 I CA 0.773 62.001 61.300 -0.120 0.000 1.368 12 I CB -0.123 37.816 38.000 -0.102 0.000 1.058 12 I HN -0.024 nan 8.210 nan 0.000 0.410 13 L N -0.164 120.867 121.223 -0.321 0.000 2.465 13 L HA -0.086 4.254 4.340 -0.001 0.000 0.224 13 L C 0.685 177.382 176.870 -0.289 0.000 1.145 13 L CA 0.435 55.001 54.840 -0.458 0.000 0.834 13 L CB -0.585 40.945 42.059 -0.882 0.000 0.944 13 L HN 0.377 nan 8.230 nan 0.000 0.451 14 Q N 0.666 120.349 119.800 -0.195 0.000 2.475 14 Q HA -0.221 4.118 4.340 -0.001 0.000 0.280 14 Q C -0.223 175.711 176.000 -0.109 0.000 1.234 14 Q CA 0.972 56.704 55.803 -0.119 0.000 0.873 14 Q CB -1.472 27.217 28.738 -0.082 0.000 1.256 14 Q HN 0.690 nan 8.270 nan 0.000 0.475 15 K N -3.019 117.298 120.400 -0.138 0.000 2.562 15 K HA 0.736 5.056 4.320 -0.001 0.000 0.267 15 K C -0.185 176.408 176.600 -0.012 0.000 0.938 15 K CA -0.253 55.994 56.287 -0.066 0.000 0.840 15 K CB 1.232 33.708 32.500 -0.041 0.000 1.390 15 K HN -0.037 nan 8.250 nan 0.000 0.428 16 A N 1.606 124.428 122.820 0.003 0.000 2.115 16 A HA 0.066 4.385 4.320 -0.001 0.000 0.211 16 A C 0.296 177.847 177.584 -0.055 0.000 1.169 16 A CA 0.968 52.973 52.037 -0.054 0.000 0.787 16 A CB -0.094 18.832 19.000 -0.123 0.000 0.858 16 A HN 0.794 nan 8.150 nan 0.000 0.474 17 Q N -0.589 119.223 119.800 0.021 0.000 2.534 17 Q HA 0.632 4.971 4.340 -0.001 0.000 0.290 17 Q C -1.451 174.585 176.000 0.060 0.000 0.991 17 Q CA -0.918 54.855 55.803 -0.050 0.000 0.783 17 Q CB 1.072 29.755 28.738 -0.091 0.000 1.470 17 Q HN 0.369 nan 8.270 nan 0.000 0.406 18 E N 0.277 120.494 120.200 0.027 0.000 2.407 18 E HA 0.481 4.831 4.350 -0.001 0.000 0.279 18 E C -1.713 174.913 176.600 0.043 0.000 1.012 18 E CA -0.880 55.569 56.400 0.081 0.000 0.800 18 E CB 1.780 31.594 29.700 0.190 0.000 1.276 18 E HN 0.540 nan 8.360 nan 0.000 0.452 19 D N 0.955 121.384 120.400 0.048 0.000 2.193 19 D HA 0.436 5.075 4.640 -0.001 0.000 0.244 19 D C -0.860 175.473 176.300 0.054 0.000 1.064 19 D CA -0.261 53.760 54.000 0.036 0.000 0.845 19 D CB 1.309 42.121 40.800 0.021 0.000 1.148 19 D HN 0.318 nan 8.370 nan 0.000 0.464 20 I N 3.055 123.660 120.570 0.057 0.000 2.382 20 I HA 0.221 4.390 4.170 -0.001 0.000 0.285 20 I C -0.377 175.765 176.117 0.041 0.000 1.007 20 I CA -1.054 60.282 61.300 0.061 0.000 1.142 20 I CB 1.649 39.707 38.000 0.098 0.000 1.289 20 I HN 0.039 nan 8.210 nan 0.000 0.453 21 V N 7.459 127.390 119.914 0.029 0.000 2.585 21 V HA 0.163 4.282 4.120 -0.001 0.000 0.296 21 V C 0.283 176.389 176.094 0.020 0.000 1.035 21 V CA 0.178 62.489 62.300 0.019 0.000 1.084 21 V CB 0.870 32.701 31.823 0.013 0.000 0.953 21 V HN 0.479 nan 8.190 nan 0.000 0.483 22 L N 4.020 125.252 121.223 0.016 0.000 2.365 22 L HA 0.469 4.809 4.340 -0.001 0.000 0.273 22 L C 1.002 177.874 176.870 0.004 0.000 1.000 22 L CA -0.343 54.505 54.840 0.014 0.000 0.819 22 L CB 2.330 44.398 42.059 0.016 0.000 1.284 22 L HN 0.645 nan 8.230 nan 0.000 0.418 23 E N 0.992 121.193 120.200 0.001 0.000 2.340 23 E HA 0.075 4.424 4.350 -0.001 0.000 0.194 23 E C 0.059 176.653 176.600 -0.011 0.000 0.996 23 E CA 0.370 56.767 56.400 -0.005 0.000 0.869 23 E CB 0.908 30.605 29.700 -0.006 0.000 0.835 23 E HN 0.505 nan 8.360 nan 0.000 0.493 24 Q N -0.902 118.890 119.800 -0.014 0.000 2.511 24 Q HA 0.508 4.848 4.340 -0.001 0.000 0.289 24 Q C -1.527 174.455 176.000 -0.030 0.000 1.021 24 Q CA -0.590 55.197 55.803 -0.027 0.000 0.785 24 Q CB 1.973 30.689 28.738 -0.038 0.000 1.472 24 Q HN 0.113 nan 8.270 nan 0.000 0.411 25 A N 1.116 123.906 122.820 -0.050 0.000 2.555 25 A HA 0.302 4.621 4.320 -0.001 0.000 0.233 25 A C -0.866 176.676 177.584 -0.071 0.000 1.060 25 A CA 0.314 52.315 52.037 -0.061 0.000 0.759 25 A CB 0.069 19.000 19.000 -0.114 0.000 0.995 25 A HN 0.462 nan 8.150 nan 0.000 0.506 26 L N 1.319 122.530 121.223 -0.021 0.000 2.401 26 L HA 0.589 4.929 4.340 -0.001 0.000 0.266 26 L C 0.648 177.568 176.870 0.084 0.000 0.991 26 L CA 0.179 55.032 54.840 0.022 0.000 0.818 26 L CB 2.294 44.398 42.059 0.076 0.000 1.321 26 L HN 0.929 nan 8.230 nan 0.000 0.413 27 T N 0.652 115.271 114.554 0.108 0.000 2.898 27 T HA 0.259 4.609 4.350 -0.001 0.000 0.301 27 T C 1.338 176.167 174.700 0.215 0.000 1.049 27 T CA -0.305 61.930 62.100 0.224 0.000 1.095 27 T CB 0.963 69.962 68.868 0.218 0.000 0.976 27 T HN 0.378 nan 8.240 nan 0.000 0.539 28 V N 1.950 121.992 119.914 0.213 0.000 2.332 28 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 28 V C 3.001 179.244 176.094 0.249 0.000 1.055 28 V CA 2.287 64.719 62.300 0.219 0.000 1.038 28 V CB -1.162 30.756 31.823 0.157 0.000 0.651 28 V HN 0.984 nan 8.190 nan 0.000 0.450 29 Q N 0.218 120.126 119.800 0.179 0.000 2.096 29 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 29 Q C 2.221 178.295 176.000 0.123 0.000 0.982 29 Q CA 2.062 57.949 55.803 0.139 0.000 0.850 29 Q CB -0.409 28.398 28.738 0.113 0.000 0.901 29 Q HN 0.696 nan 8.270 nan 0.000 0.422 30 Q N -1.302 118.578 119.800 0.133 0.000 2.124 30 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 30 Q C 1.847 177.908 176.000 0.102 0.000 0.977 30 Q CA 1.351 57.214 55.803 0.100 0.000 0.850 30 Q CB -0.259 28.535 28.738 0.094 0.000 0.901 30 Q HN 0.484 nan 8.270 nan 0.000 0.429 31 F N 1.867 121.829 119.950 0.021 0.000 2.102 31 F HA -0.187 4.341 4.527 0.000 0.000 0.298 31 F C 1.789 177.565 175.800 -0.039 0.000 1.105 31 F CA 1.617 59.620 58.000 0.006 0.000 1.239 31 F CB -0.027 38.989 39.000 0.027 0.000 0.991 31 F HN 0.012 nan 8.300 nan 0.000 0.474 32 E N -0.003 120.082 120.200 -0.191 0.000 2.077 32 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 32 E C 1.840 178.176 176.600 -0.441 0.000 0.989 32 E CA 1.347 57.486 56.400 -0.436 0.000 0.800 32 E CB -0.345 29.262 29.700 -0.155 0.000 0.746 32 E HN 0.463 nan 8.360 nan 0.000 0.452 33 D N 0.942 121.259 120.400 -0.138 0.000 2.104 33 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 33 D C 1.994 178.246 176.300 -0.080 0.000 0.994 33 D CA 0.750 54.735 54.000 -0.024 0.000 0.830 33 D CB -0.308 40.505 40.800 0.022 0.000 0.959 33 D HN 0.074 nan 8.370 nan 0.000 0.452 34 L N 0.455 121.584 121.223 -0.157 0.000 2.027 34 L HA -0.078 4.261 4.340 -0.001 0.000 0.206 34 L C 2.178 178.907 176.870 -0.235 0.000 1.074 34 L CA 1.226 55.968 54.840 -0.164 0.000 0.745 34 L CB -0.724 41.250 42.059 -0.141 0.000 0.898 34 L HN 0.009 nan 8.230 nan 0.000 0.433 35 L N -0.943 120.037 121.223 -0.405 0.000 2.012 35 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 35 L C 2.263 179.083 176.870 -0.083 0.000 1.073 35 L CA 2.020 56.654 54.840 -0.343 0.000 0.748 35 L CB -0.650 41.014 42.059 -0.658 0.000 0.891 35 L HN 0.287 nan 8.230 nan 0.000 0.431 36 F N -0.915 119.019 119.950 -0.027 0.000 2.259 36 F HA -0.118 4.407 4.527 -0.003 0.000 0.298 36 F C 2.495 178.283 175.800 -0.020 0.000 1.088 36 F CA 0.245 58.258 58.000 0.023 0.000 1.358 36 F CB -0.174 38.852 39.000 0.044 0.000 1.040 36 F HN 0.111 nan 8.300 nan 0.000 0.505 37 E N 0.718 120.979 120.200 0.102 0.000 2.051 37 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 37 E C 2.227 178.785 176.600 -0.069 0.000 0.991 37 E CA 1.085 57.491 56.400 0.010 0.000 0.799 37 E CB -0.301 29.382 29.700 -0.027 0.000 0.748 37 E HN 0.450 nan 8.360 nan 0.000 0.449 38 R N -0.685 119.697 120.500 -0.196 0.000 2.090 38 R HA -0.062 4.277 4.340 -0.001 0.000 0.228 38 R C 0.584 176.648 176.300 -0.393 0.000 1.110 38 R CA 0.837 56.676 56.100 -0.435 0.000 0.973 38 R CB 0.050 29.808 30.300 -0.905 0.000 0.869 38 R HN 0.229 nan 8.270 nan 0.000 0.440 39 Y N 0.056 120.374 120.300 0.031 0.000 2.658 39 Y HA 0.246 4.797 4.550 0.001 0.000 0.362 39 Y C -1.741 174.205 175.900 0.077 0.000 1.017 39 Y CA -2.199 55.917 58.100 0.026 0.000 1.134 39 Y CB 1.354 39.807 38.460 -0.012 0.000 1.144 39 Y HN -0.006 nan 8.280 nan 0.000 0.655 40 P HA -0.248 nan 4.420 nan 0.000 0.221 40 P C 1.298 178.641 177.300 0.072 0.000 1.145 40 P CA 1.373 64.533 63.100 0.100 0.000 0.795 40 P CB 0.338 32.067 31.700 0.048 0.000 0.775 41 Q N 0.804 120.657 119.800 0.088 0.000 2.439 41 Q HA -0.113 4.226 4.340 -0.001 0.000 0.211 41 Q C 1.736 177.766 176.000 0.050 0.000 0.978 41 Q CA 1.215 57.047 55.803 0.049 0.000 0.897 41 Q CB -1.030 27.728 28.738 0.034 0.000 0.956 41 Q HN 0.445 nan 8.270 nan 0.000 0.483 42 I N -1.482 119.153 120.570 0.108 0.000 3.976 42 I HA 0.182 4.351 4.170 -0.001 0.000 0.337 42 I C 0.996 177.188 176.117 0.127 0.000 1.359 42 I CA 0.060 61.445 61.300 0.143 0.000 1.098 42 I CB -0.162 37.946 38.000 0.179 0.000 1.027 42 I HN -0.105 nan 8.210 nan 0.000 0.394 43 N N 0.947 119.602 118.700 -0.075 0.000 2.512 43 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 43 N C 0.815 176.002 175.510 -0.538 0.000 1.073 43 N CA 0.944 53.615 53.050 -0.633 0.000 0.911 43 N CB -0.689 37.490 38.487 -0.514 0.000 0.964 43 N HN 0.414 nan 8.380 nan 0.000 0.447 44 N N -0.121 118.459 118.700 -0.201 0.000 2.214 44 N HA 0.055 4.795 4.740 -0.001 0.000 0.214 44 N C -0.605 174.895 175.510 -0.016 0.000 1.132 44 N CA -0.038 52.939 53.050 -0.122 0.000 0.856 44 N CB 0.484 38.923 38.487 -0.078 0.000 1.020 44 N HN 0.163 nan 8.380 nan 0.000 0.509 45 K N 1.321 121.773 120.400 0.086 0.000 2.174 45 K HA 0.197 4.516 4.320 -0.001 0.000 0.275 45 K C 0.276 177.025 176.600 0.248 0.000 1.015 45 K CA -0.269 56.137 56.287 0.199 0.000 0.933 45 K CB 1.941 34.609 32.500 0.280 0.000 1.025 45 K HN -0.035 nan 8.250 nan 0.000 0.463 46 K N 2.611 123.121 120.400 0.183 0.000 2.172 46 K HA 0.389 4.708 4.320 -0.001 0.000 0.276 46 K C -0.959 175.791 176.600 0.251 0.000 1.013 46 K CA -0.395 55.943 56.287 0.084 0.000 0.913 46 K CB 0.424 32.951 32.500 0.045 0.000 1.055 46 K HN 0.484 nan 8.250 nan 0.000 0.461 47 F N -0.602 119.428 119.950 0.134 0.000 2.744 47 F HA 0.294 4.820 4.527 -0.002 0.000 0.311 47 F C -1.242 174.634 175.800 0.128 0.000 1.144 47 F CA -1.196 56.889 58.000 0.142 0.000 0.938 47 F CB 0.869 39.984 39.000 0.192 0.000 1.292 47 F HN 0.388 nan 8.300 nan 0.000 0.444 48 Q N 1.062 121.064 119.800 0.336 0.000 2.180 48 Q HA 0.791 5.131 4.340 -0.001 0.000 0.241 48 Q C -1.272 175.025 176.000 0.496 0.000 0.970 48 Q CA -1.398 54.571 55.803 0.276 0.000 0.919 48 Q CB 2.668 31.480 28.738 0.123 0.000 1.222 48 Q HN 0.587 nan 8.270 nan 0.000 0.482 49 V N 0.596 120.752 119.914 0.404 0.000 2.555 49 V HA 0.683 4.802 4.120 -0.001 0.000 0.302 49 V C -0.768 175.486 176.094 0.265 0.000 1.038 49 V CA -0.699 61.804 62.300 0.339 0.000 0.887 49 V CB 1.531 33.535 31.823 0.301 0.000 0.991 49 V HN 0.829 nan 8.190 nan 0.000 0.434 50 A N 4.173 127.071 122.820 0.131 0.000 2.337 50 A HA 0.897 5.216 4.320 -0.001 0.000 0.329 50 A C -0.971 176.573 177.584 -0.067 0.000 1.146 50 A CA -0.578 51.451 52.037 -0.013 0.000 0.800 50 A CB 1.710 20.600 19.000 -0.183 0.000 1.220 50 A HN 0.669 nan 8.150 nan 0.000 0.472 51 V N 3.050 122.917 119.914 -0.079 0.000 2.487 51 V HA 0.307 4.426 4.120 -0.001 0.000 0.298 51 V C -0.302 175.738 176.094 -0.089 0.000 1.028 51 V CA -0.784 61.459 62.300 -0.095 0.000 0.860 51 V CB 1.312 33.088 31.823 -0.079 0.000 0.991 51 V HN 0.988 nan 8.190 nan 0.000 0.427 52 N N 4.049 122.696 118.700 -0.088 0.000 2.714 52 N HA -0.219 4.520 4.740 -0.001 0.000 0.252 52 N C 0.514 175.966 175.510 -0.096 0.000 1.014 52 N CA 1.362 54.366 53.050 -0.078 0.000 0.735 52 N CB -0.883 37.568 38.487 -0.059 0.000 0.924 52 N HN 1.049 nan 8.380 nan 0.000 0.540 53 E N -2.765 117.357 120.200 -0.129 0.000 3.181 53 E HA -0.228 4.121 4.350 -0.001 0.000 0.293 53 E C -0.707 175.755 176.600 -0.229 0.000 0.936 53 E CA 0.906 57.199 56.400 -0.179 0.000 0.975 53 E CB -0.596 29.022 29.700 -0.136 0.000 1.496 53 E HN 0.464 nan 8.360 nan 0.000 0.429 54 E N -0.224 119.851 120.200 -0.208 0.000 2.272 54 E HA 0.329 4.678 4.350 -0.001 0.000 0.269 54 E C -0.261 176.235 176.600 -0.173 0.000 0.877 54 E CA -0.728 55.551 56.400 -0.202 0.000 0.755 54 E CB 0.944 30.591 29.700 -0.088 0.000 1.192 54 E HN -0.005 nan 8.360 nan 0.000 0.422 55 F N 1.425 121.365 119.950 -0.017 0.000 2.572 55 F HA 0.051 4.577 4.527 -0.002 0.000 0.370 55 F C 1.094 176.889 175.800 -0.009 0.000 1.103 55 F CA -0.142 57.855 58.000 -0.005 0.000 1.286 55 F CB 0.463 39.462 39.000 -0.001 0.000 1.105 55 F HN 0.137 nan 8.300 nan 0.000 0.583 56 V N 0.798 120.840 119.914 0.214 0.000 3.126 56 V HA 0.618 4.737 4.120 -0.001 0.000 0.314 56 V C -0.800 175.351 176.094 0.095 0.000 1.138 56 V CA -1.098 61.265 62.300 0.104 0.000 1.034 56 V CB 1.684 33.540 31.823 0.054 0.000 1.075 56 V HN 0.784 nan 8.190 nan 0.000 0.442 57 Q N 0.048 119.878 119.800 0.049 0.000 2.252 57 Q HA 0.566 4.906 4.340 -0.001 0.000 0.256 57 Q C 0.124 176.156 176.000 0.052 0.000 1.020 57 Q CA -0.931 54.896 55.803 0.040 0.000 0.913 57 Q CB 2.221 30.966 28.738 0.011 0.000 1.286 57 Q HN 0.607 nan 8.270 nan 0.000 0.480 58 K N 0.118 120.553 120.400 0.058 0.000 2.280 58 K HA -0.038 4.282 4.320 -0.001 0.000 0.202 58 K C 1.473 178.125 176.600 0.087 0.000 1.047 58 K CA 1.432 57.770 56.287 0.084 0.000 0.942 58 K CB 0.104 32.648 32.500 0.074 0.000 0.739 58 K HN 0.481 nan 8.250 nan 0.000 0.457 59 S N 0.790 116.520 115.700 0.048 0.000 2.593 59 S HA 0.018 4.487 4.470 -0.001 0.000 0.217 59 S C 0.239 174.814 174.600 -0.043 0.000 0.966 59 S CA 0.159 58.382 58.200 0.038 0.000 0.914 59 S CB 0.032 63.235 63.200 0.004 0.000 0.776 59 S HN 0.236 nan 8.310 nan 0.000 0.523 60 D N 0.593 120.960 120.400 -0.055 0.000 2.377 60 D HA 0.322 4.961 4.640 -0.001 0.000 0.245 60 D C -0.334 175.999 176.300 0.055 0.000 1.196 60 D CA 0.044 53.940 54.000 -0.173 0.000 0.962 60 D CB 0.490 41.238 40.800 -0.086 0.000 1.127 60 D HN 0.186 nan 8.370 nan 0.000 0.471 61 F N 0.034 119.989 119.950 0.009 0.000 2.458 61 F HA 0.468 4.995 4.527 -0.001 0.000 0.330 61 F C 0.484 176.274 175.800 -0.016 0.000 1.082 61 F CA -1.114 56.888 58.000 0.004 0.000 0.995 61 F CB 1.430 40.433 39.000 0.004 0.000 1.170 61 F HN -0.102 nan 8.300 nan 0.000 0.478 62 I N 2.901 123.580 120.570 0.182 0.000 2.378 62 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 62 I C -0.438 175.706 176.117 0.045 0.000 0.992 62 I CA -0.900 60.431 61.300 0.051 0.000 1.154 62 I CB 1.416 39.395 38.000 -0.035 0.000 1.315 62 I HN 0.451 nan 8.210 nan 0.000 0.448 63 Q N 6.780 126.596 119.800 0.027 0.000 2.259 63 Q HA 0.251 4.590 4.340 -0.001 0.000 0.246 63 Q C -1.748 174.249 176.000 -0.004 0.000 0.920 63 Q CA -1.898 53.914 55.803 0.015 0.000 0.895 63 Q CB 0.817 29.566 28.738 0.018 0.000 1.220 63 Q HN 0.309 nan 8.270 nan 0.000 0.439 64 P HA -0.179 nan 4.420 nan 0.000 0.218 64 P C 0.385 177.679 177.300 -0.010 0.000 1.150 64 P CA 1.462 64.559 63.100 -0.005 0.000 0.841 64 P CB 0.375 32.072 31.700 -0.004 0.000 0.784 65 N N -1.327 117.365 118.700 -0.013 0.000 2.235 65 N HA 0.043 4.783 4.740 -0.001 0.000 0.209 65 N C -0.171 175.323 175.510 -0.027 0.000 1.122 65 N CA 0.181 53.221 53.050 -0.017 0.000 0.845 65 N CB -0.104 38.376 38.487 -0.012 0.000 1.004 65 N HN 0.168 nan 8.380 nan 0.000 0.499 66 D N 0.840 121.219 120.400 -0.036 0.000 2.368 66 D HA 0.084 4.723 4.640 -0.001 0.000 0.240 66 D C 0.300 176.557 176.300 -0.072 0.000 1.169 66 D CA 0.698 54.666 54.000 -0.053 0.000 0.906 66 D CB 0.877 41.640 40.800 -0.063 0.000 1.187 66 D HN -0.110 nan 8.370 nan 0.000 0.435 67 T N 0.845 115.352 114.554 -0.077 0.000 2.767 67 T HA 0.427 4.777 4.350 -0.001 0.000 0.288 67 T C -0.119 174.505 174.700 -0.127 0.000 0.963 67 T CA -0.603 61.443 62.100 -0.090 0.000 1.019 67 T CB 0.881 69.710 68.868 -0.064 0.000 0.923 67 T HN -0.025 nan 8.240 nan 0.000 0.468 68 V N 2.558 122.365 119.914 -0.178 0.000 2.495 68 V HA 0.824 4.943 4.120 -0.001 0.000 0.298 68 V C -0.043 175.948 176.094 -0.172 0.000 1.031 68 V CA -0.964 61.184 62.300 -0.253 0.000 0.871 68 V CB 1.530 33.020 31.823 -0.554 0.000 0.988 68 V HN 1.054 nan 8.190 nan 0.000 0.432 69 A N 5.325 128.098 122.820 -0.079 0.000 2.355 69 A HA 0.862 5.182 4.320 -0.001 0.000 0.317 69 A C -0.914 176.737 177.584 0.111 0.000 1.094 69 A CA -0.625 51.441 52.037 0.049 0.000 0.764 69 A CB 1.138 20.226 19.000 0.146 0.000 1.230 69 A HN 0.801 nan 8.150 nan 0.000 0.448 70 L N 3.311 124.618 121.223 0.141 0.000 2.265 70 L HA 0.368 4.707 4.340 -0.001 0.000 0.288 70 L C -0.752 176.277 176.870 0.265 0.000 1.058 70 L CA -0.509 54.405 54.840 0.125 0.000 0.809 70 L CB 0.866 42.838 42.059 -0.144 0.000 1.179 70 L HN 0.484 nan 8.230 nan 0.000 0.429 71 I N 5.129 125.884 120.570 0.309 0.000 2.388 71 I HA 0.349 4.518 4.170 -0.001 0.000 0.281 71 I C -2.112 174.188 176.117 0.305 0.000 1.046 71 I CA -2.466 58.999 61.300 0.275 0.000 1.187 71 I CB 0.773 38.970 38.000 0.328 0.000 1.351 71 I HN 0.234 nan 8.210 nan 0.000 0.472 72 P HA 0.238 nan 4.420 nan 0.000 0.274 72 P C -2.498 174.899 177.300 0.163 0.000 1.260 72 P CA -1.220 62.026 63.100 0.243 0.000 0.793 72 P CB -0.420 31.404 31.700 0.207 0.000 1.048 73 P HA -0.018 nan 4.420 nan 0.000 0.263 73 P C -0.483 176.858 177.300 0.068 0.000 1.195 73 P CA 0.165 63.310 63.100 0.075 0.000 0.762 73 P CB -0.056 31.678 31.700 0.057 0.000 0.799 74 V N 1.207 121.154 119.914 0.055 0.000 2.881 74 V HA 0.528 4.647 4.120 -0.001 0.000 0.303 74 V C 0.635 176.752 176.094 0.037 0.000 1.070 74 V CA 0.185 62.515 62.300 0.050 0.000 1.074 74 V CB 1.278 33.132 31.823 0.053 0.000 1.012 74 V HN 0.624 nan 8.190 nan 0.000 0.482 75 S N 0.827 116.548 115.700 0.034 0.000 3.041 75 S HA 0.451 4.921 4.470 -0.001 0.000 0.250 75 S C 0.424 175.038 174.600 0.024 0.000 0.898 75 S CA -0.003 58.214 58.200 0.028 0.000 1.100 75 S CB -0.265 62.955 63.200 0.032 0.000 1.149 75 S HN 1.564 nan 8.310 nan 0.000 0.540 76 G N 0.378 109.191 108.800 0.021 0.000 2.616 76 G HA2 0.672 4.631 3.960 -0.001 0.000 0.268 76 G HA3 0.672 4.631 3.960 -0.001 0.000 0.268 76 G C 0.594 175.503 174.900 0.014 0.000 1.213 76 G CA 0.113 45.222 45.100 0.016 0.000 0.926 76 G HN 1.510 nan 8.290 nan 0.000 0.523 77 G N 0.000 108.807 108.800 0.011 0.000 0.000 77 G HA2 0.000 3.959 3.960 -0.001 0.000 0.000 77 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 77 G CA 0.000 45.106 45.100 0.009 0.000 0.000 77 G HN 0.000 nan 8.290 nan 0.000 0.000