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 2qie_1_G 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 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.308 55.300 0.014 0.000 0.000 1 M CB 0.000 32.623 32.600 0.039 0.000 0.000 2 K N 3.106 123.491 120.400 -0.026 0.000 2.402 2 K HA 0.363 4.682 4.320 -0.001 0.000 0.285 2 K C -0.564 175.981 176.600 -0.092 0.000 1.054 2 K CA -0.013 56.243 56.287 -0.052 0.000 1.001 2 K CB 0.578 33.044 32.500 -0.056 0.000 0.946 2 K HN 0.398 nan 8.250 nan 0.000 0.473 3 V N 5.862 125.703 119.914 -0.122 0.000 2.370 3 V HA 0.319 4.438 4.120 -0.001 0.000 0.283 3 V C -0.084 175.687 176.094 -0.539 0.000 1.023 3 V CA -0.875 61.270 62.300 -0.259 0.000 0.857 3 V CB 0.921 32.661 31.823 -0.138 0.000 0.985 3 V HN 0.571 nan 8.190 nan 0.000 0.443 4 L N 5.434 126.323 121.223 -0.556 0.000 2.325 4 L HA 0.647 4.987 4.340 -0.001 0.000 0.278 4 L C -1.087 175.266 176.870 -0.861 0.000 1.023 4 L CA -0.541 53.919 54.840 -0.634 0.000 0.811 4 L CB 1.519 43.408 42.059 -0.283 0.000 1.249 4 L HN 0.537 nan 8.230 nan 0.000 0.431 5 Y N 1.430 121.396 120.300 -0.557 0.000 2.462 5 Y HA 0.649 5.199 4.550 -0.001 0.000 0.346 5 Y C -0.612 174.842 175.900 -0.745 0.000 0.976 5 Y CA -0.708 57.121 58.100 -0.452 0.000 1.044 5 Y CB 1.922 40.200 38.460 -0.303 0.000 1.230 5 Y HN 0.262 nan 8.280 nan 0.000 0.455 6 F N 0.339 120.353 119.950 0.107 0.000 2.650 6 F HA 0.755 5.282 4.527 -0.001 0.000 0.320 6 F C 0.617 176.443 175.800 0.045 0.000 1.091 6 F CA -0.550 57.485 58.000 0.058 0.000 0.962 6 F CB 1.348 40.373 39.000 0.043 0.000 1.363 6 F HN 0.732 nan 8.300 nan 0.000 0.482 7 A N 0.985 123.948 122.820 0.238 0.000 5.700 7 A HA -0.327 3.993 4.320 -0.001 0.000 0.288 7 A C 1.583 179.210 177.584 0.071 0.000 2.009 7 A CA 1.269 53.387 52.037 0.135 0.000 0.716 7 A CB -1.652 17.430 19.000 0.136 0.000 1.208 7 A HN 1.036 nan 8.150 nan 0.000 0.371 8 E N 0.042 120.274 120.200 0.054 0.000 2.347 8 E HA 0.017 4.367 4.350 -0.001 0.000 0.196 8 E C 1.670 178.256 176.600 -0.023 0.000 1.008 8 E CA 1.332 57.742 56.400 0.017 0.000 0.852 8 E CB -0.385 29.329 29.700 0.024 0.000 0.783 8 E HN 0.693 nan 8.360 nan 0.000 0.505 9 I N 1.483 122.039 120.570 -0.024 0.000 2.353 9 I HA -0.193 3.976 4.170 -0.001 0.000 0.248 9 I C 2.678 178.679 176.117 -0.194 0.000 1.119 9 I CA 1.135 62.363 61.300 -0.120 0.000 1.417 9 I CB -0.208 37.719 38.000 -0.123 0.000 1.078 9 I HN 0.073 nan 8.210 nan 0.000 0.421 10 K N 1.100 121.444 120.400 -0.092 0.000 2.097 10 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 10 K C 1.553 178.081 176.600 -0.118 0.000 1.050 10 K CA 1.697 57.919 56.287 -0.107 0.000 0.938 10 K CB 0.006 32.476 32.500 -0.051 0.000 0.718 10 K HN 0.177 nan 8.250 nan 0.000 0.442 11 D N 1.022 121.376 120.400 -0.078 0.000 2.084 11 D HA -0.170 4.470 4.640 -0.001 0.000 0.194 11 D C 1.980 178.221 176.300 -0.099 0.000 0.990 11 D CA 1.456 55.416 54.000 -0.066 0.000 0.826 11 D CB -0.231 40.549 40.800 -0.035 0.000 0.971 11 D HN 0.290 nan 8.370 nan 0.000 0.453 12 I N 0.449 120.946 120.570 -0.121 0.000 2.226 12 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 12 I C 2.275 178.268 176.117 -0.206 0.000 1.100 12 I CA 0.773 61.992 61.300 -0.135 0.000 1.374 12 I CB -0.139 37.787 38.000 -0.124 0.000 1.057 12 I HN -0.047 nan 8.210 nan 0.000 0.413 13 L N -0.267 120.754 121.223 -0.336 0.000 2.395 13 L HA -0.065 4.274 4.340 -0.001 0.000 0.218 13 L C 0.834 177.530 176.870 -0.290 0.000 1.130 13 L CA 0.464 55.019 54.840 -0.474 0.000 0.826 13 L CB -0.436 41.105 42.059 -0.863 0.000 0.941 13 L HN 0.356 nan 8.230 nan 0.000 0.451 14 Q N 0.313 119.993 119.800 -0.198 0.000 2.494 14 Q HA -0.224 4.116 4.340 -0.001 0.000 0.266 14 Q C -0.283 175.659 176.000 -0.097 0.000 1.053 14 Q CA 1.012 56.745 55.803 -0.117 0.000 1.029 14 Q CB -1.661 27.028 28.738 -0.083 0.000 1.423 14 Q HN 0.677 nan 8.270 nan 0.000 0.516 15 K N -3.003 117.325 120.400 -0.120 0.000 2.527 15 K HA 0.804 5.123 4.320 -0.001 0.000 0.260 15 K C 0.138 176.739 176.600 0.001 0.000 0.937 15 K CA -0.276 55.981 56.287 -0.049 0.000 0.826 15 K CB 1.528 34.015 32.500 -0.020 0.000 1.359 15 K HN -0.058 nan 8.250 nan 0.000 0.434 16 A N 1.916 124.726 122.820 -0.017 0.000 1.884 16 A HA 0.072 4.391 4.320 -0.001 0.000 0.212 16 A C 0.423 177.938 177.584 -0.115 0.000 1.265 16 A CA 0.648 52.619 52.037 -0.110 0.000 0.626 16 A CB -0.244 18.665 19.000 -0.152 0.000 0.943 16 A HN 0.742 nan 8.150 nan 0.000 0.466 17 Q N -0.288 119.468 119.800 -0.074 0.000 2.205 17 Q HA 0.522 4.862 4.340 -0.001 0.000 0.249 17 Q C -0.836 175.174 176.000 0.017 0.000 0.948 17 Q CA -0.400 55.349 55.803 -0.091 0.000 0.895 17 Q CB 1.359 30.058 28.738 -0.066 0.000 1.249 17 Q HN 0.708 nan 8.270 nan 0.000 0.458 18 E N 0.537 120.737 120.200 0.001 0.000 2.375 18 E HA 0.290 4.639 4.350 -0.001 0.000 0.280 18 E C -1.664 174.962 176.600 0.043 0.000 0.972 18 E CA -0.796 55.651 56.400 0.077 0.000 0.782 18 E CB 1.633 31.456 29.700 0.206 0.000 1.229 18 E HN 0.332 nan 8.360 nan 0.000 0.439 19 D N 3.118 123.547 120.400 0.049 0.000 2.349 19 D HA 0.336 4.976 4.640 -0.001 0.000 0.232 19 D C -0.509 175.825 176.300 0.057 0.000 1.071 19 D CA -0.347 53.676 54.000 0.039 0.000 0.832 19 D CB 1.314 42.128 40.800 0.022 0.000 1.086 19 D HN 0.334 nan 8.370 nan 0.000 0.504 20 I N 2.872 123.484 120.570 0.069 0.000 2.355 20 I HA 0.141 4.310 4.170 -0.001 0.000 0.288 20 I C 0.282 176.437 176.117 0.062 0.000 0.999 20 I CA -0.770 60.575 61.300 0.075 0.000 1.163 20 I CB 1.668 39.736 38.000 0.114 0.000 1.316 20 I HN 0.009 nan 8.210 nan 0.000 0.454 21 V N 7.312 127.252 119.914 0.044 0.000 2.381 21 V HA 0.095 4.214 4.120 -0.001 0.000 0.257 21 V C 0.754 176.875 176.094 0.044 0.000 1.057 21 V CA -0.283 62.039 62.300 0.037 0.000 1.013 21 V CB -0.007 31.831 31.823 0.025 0.000 1.069 21 V HN 0.401 nan 8.190 nan 0.000 0.484 22 L N 5.018 126.272 121.223 0.053 0.000 2.410 22 L HA 0.208 4.547 4.340 -0.001 0.000 0.273 22 L C 1.540 178.438 176.870 0.048 0.000 1.144 22 L CA -0.002 54.875 54.840 0.063 0.000 0.863 22 L CB 0.570 42.676 42.059 0.078 0.000 1.140 22 L HN 0.672 nan 8.230 nan 0.000 0.463 23 E N 2.417 122.644 120.200 0.046 0.000 2.106 23 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 23 E C 0.213 176.837 176.600 0.040 0.000 0.984 23 E CA 0.899 57.320 56.400 0.036 0.000 0.806 23 E CB 0.189 29.908 29.700 0.031 0.000 0.750 23 E HN 0.693 nan 8.360 nan 0.000 0.458 24 Q N -1.116 118.717 119.800 0.056 0.000 2.630 24 Q HA 0.591 4.931 4.340 -0.001 0.000 0.295 24 Q C -1.494 174.563 176.000 0.095 0.000 0.944 24 Q CA -0.871 54.968 55.803 0.060 0.000 0.766 24 Q CB 1.112 29.882 28.738 0.054 0.000 1.471 24 Q HN -0.032 nan 8.270 nan 0.000 0.416 25 A N 1.119 124.000 122.820 0.102 0.000 2.498 25 A HA 0.453 4.773 4.320 -0.001 0.000 0.239 25 A C -0.507 177.263 177.584 0.310 0.000 1.068 25 A CA 0.006 52.151 52.037 0.180 0.000 0.766 25 A CB -0.342 18.742 19.000 0.140 0.000 1.003 25 A HN 0.447 nan 8.150 nan 0.000 0.497 26 L N 0.826 122.232 121.223 0.305 0.000 2.283 26 L HA 0.764 5.104 4.340 -0.001 0.000 0.259 26 L C 0.772 177.593 176.870 -0.083 0.000 1.027 26 L CA -0.607 54.350 54.840 0.195 0.000 0.828 26 L CB 1.046 43.189 42.059 0.141 0.000 1.380 26 L HN 0.741 nan 8.230 nan 0.000 0.425 27 T N -2.696 111.590 114.554 -0.447 0.000 2.770 27 T HA 0.380 4.729 4.350 -0.001 0.000 0.281 27 T C 1.125 175.707 174.700 -0.197 0.000 0.981 27 T CA -0.458 61.269 62.100 -0.622 0.000 0.955 27 T CB 0.883 69.365 68.868 -0.643 0.000 1.060 27 T HN 0.299 nan 8.240 nan 0.000 0.531 28 V N 0.863 120.686 119.914 -0.151 0.000 2.453 28 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 28 V C 2.969 179.096 176.094 0.054 0.000 1.048 28 V CA 1.867 64.156 62.300 -0.018 0.000 1.049 28 V CB -1.019 30.791 31.823 -0.022 0.000 0.672 28 V HN 0.890 nan 8.190 nan 0.000 0.457 29 Q N 0.315 120.110 119.800 -0.009 0.000 2.079 29 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 29 Q C 2.232 178.247 176.000 0.025 0.000 0.974 29 Q CA 1.812 57.624 55.803 0.015 0.000 0.840 29 Q CB -0.370 28.362 28.738 -0.009 0.000 0.898 29 Q HN 0.667 nan 8.270 nan 0.000 0.430 30 Q N -1.151 118.651 119.800 0.004 0.000 2.152 30 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 30 Q C 1.759 177.786 176.000 0.044 0.000 0.985 30 Q CA 1.603 57.417 55.803 0.018 0.000 0.863 30 Q CB -0.253 28.490 28.738 0.009 0.000 0.904 30 Q HN 0.425 nan 8.270 nan 0.000 0.422 31 F N 1.288 121.202 119.950 -0.059 0.000 2.128 31 F HA -0.125 4.401 4.527 -0.001 0.000 0.295 31 F C 1.998 177.737 175.800 -0.101 0.000 1.100 31 F CA 1.282 59.250 58.000 -0.053 0.000 1.260 31 F CB 0.094 39.076 39.000 -0.030 0.000 1.009 31 F HN 0.001 nan 8.300 nan 0.000 0.476 32 E N 0.211 120.431 120.200 0.033 0.000 2.049 32 E HA -0.271 4.078 4.350 -0.001 0.000 0.198 32 E C 1.845 178.154 176.600 -0.485 0.000 1.007 32 E CA 1.781 58.035 56.400 -0.244 0.000 0.809 32 E CB -0.312 29.365 29.700 -0.038 0.000 0.749 32 E HN 0.416 nan 8.360 nan 0.000 0.450 33 D N 0.605 120.918 120.400 -0.144 0.000 2.126 33 D HA -0.190 4.450 4.640 -0.001 0.000 0.190 33 D C 2.000 178.234 176.300 -0.109 0.000 1.001 33 D CA 1.018 55.005 54.000 -0.023 0.000 0.841 33 D CB -0.362 40.451 40.800 0.022 0.000 0.949 33 D HN 0.131 nan 8.370 nan 0.000 0.446 34 L N -0.101 121.008 121.223 -0.189 0.000 2.275 34 L HA -0.105 4.235 4.340 -0.001 0.000 0.215 34 L C 2.229 178.907 176.870 -0.320 0.000 1.119 34 L CA 0.077 54.788 54.840 -0.216 0.000 0.790 34 L CB -0.123 41.814 42.059 -0.204 0.000 0.919 34 L HN 0.073 nan 8.230 nan 0.000 0.443 35 L N -0.598 120.322 121.223 -0.505 0.000 2.046 35 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 35 L C 2.158 178.908 176.870 -0.201 0.000 1.077 35 L CA 1.913 56.473 54.840 -0.466 0.000 0.747 35 L CB -0.474 41.217 42.059 -0.613 0.000 0.896 35 L HN 0.079 nan 8.230 nan 0.000 0.432 36 F N -0.825 119.124 119.950 -0.002 0.000 2.259 36 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 36 F C 2.435 178.226 175.800 -0.016 0.000 1.088 36 F CA 0.344 58.363 58.000 0.031 0.000 1.358 36 F CB -0.280 38.748 39.000 0.046 0.000 1.040 36 F HN 0.081 nan 8.300 nan 0.000 0.505 37 E N 0.603 120.862 120.200 0.097 0.000 2.085 37 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 37 E C 2.198 178.753 176.600 -0.075 0.000 0.994 37 E CA 1.040 57.444 56.400 0.007 0.000 0.801 37 E CB -0.381 29.299 29.700 -0.033 0.000 0.743 37 E HN 0.411 nan 8.360 nan 0.000 0.453 38 R N -0.571 119.820 120.500 -0.182 0.000 2.093 38 R HA -0.057 4.282 4.340 -0.001 0.000 0.224 38 R C 0.313 176.321 176.300 -0.486 0.000 1.101 38 R CA 0.783 56.638 56.100 -0.408 0.000 0.979 38 R CB 0.276 30.209 30.300 -0.612 0.000 0.877 38 R HN 0.122 nan 8.270 nan 0.000 0.441 39 Y N -0.373 119.921 120.300 -0.009 0.000 2.748 39 Y HA 0.311 4.860 4.550 -0.001 0.000 0.359 39 Y C -1.932 174.012 175.900 0.073 0.000 1.030 39 Y CA -2.412 55.688 58.100 -0.001 0.000 1.169 39 Y CB 1.880 40.306 38.460 -0.055 0.000 1.127 39 Y HN 0.115 nan 8.280 nan 0.000 0.644 40 P HA -0.249 nan 4.420 nan 0.000 0.216 40 P C 1.556 178.916 177.300 0.100 0.000 1.150 40 P CA 1.445 64.619 63.100 0.124 0.000 0.837 40 P CB 0.297 32.035 31.700 0.064 0.000 0.786 41 Q N 0.559 120.418 119.800 0.097 0.000 2.439 41 Q HA -0.125 4.215 4.340 -0.001 0.000 0.211 41 Q C 1.643 177.671 176.000 0.046 0.000 0.978 41 Q CA 1.380 57.214 55.803 0.051 0.000 0.897 41 Q CB -1.120 27.637 28.738 0.031 0.000 0.956 41 Q HN 0.444 nan 8.270 nan 0.000 0.483 42 I N -1.958 118.671 120.570 0.098 0.000 4.057 42 I HA 0.172 4.342 4.170 -0.001 0.000 0.334 42 I C 1.021 177.244 176.117 0.177 0.000 1.308 42 I CA 0.264 61.635 61.300 0.118 0.000 1.125 42 I CB -0.173 37.882 38.000 0.091 0.000 1.034 42 I HN -0.084 nan 8.210 nan 0.000 0.401 43 N N 1.261 119.997 118.700 0.060 0.000 2.585 43 N HA -0.231 4.509 4.740 -0.001 0.000 0.188 43 N C 1.228 176.542 175.510 -0.326 0.000 1.102 43 N CA 1.463 54.282 53.050 -0.384 0.000 0.920 43 N CB -0.767 37.373 38.487 -0.578 0.000 0.963 43 N HN 0.510 nan 8.380 nan 0.000 0.447 44 N N -0.465 118.179 118.700 -0.092 0.000 2.392 44 N HA 0.014 4.754 4.740 -0.001 0.000 0.177 44 N C -0.484 175.045 175.510 0.031 0.000 1.066 44 N CA 0.182 53.200 53.050 -0.054 0.000 0.895 44 N CB 0.226 38.694 38.487 -0.031 0.000 0.988 44 N HN 0.016 nan 8.380 nan 0.000 0.457 45 K N 1.054 121.533 120.400 0.133 0.000 2.202 45 K HA 0.155 4.475 4.320 -0.001 0.000 0.264 45 K C -0.286 176.501 176.600 0.313 0.000 1.010 45 K CA -0.190 56.222 56.287 0.209 0.000 0.940 45 K CB 0.629 33.265 32.500 0.226 0.000 0.983 45 K HN -0.012 nan 8.250 nan 0.000 0.475 46 K N 2.462 123.013 120.400 0.252 0.000 2.211 46 K HA 0.448 4.768 4.320 -0.001 0.000 0.275 46 K C -0.083 176.712 176.600 0.326 0.000 1.024 46 K CA -0.495 55.889 56.287 0.162 0.000 0.887 46 K CB 0.230 32.779 32.500 0.081 0.000 1.084 46 K HN 0.602 nan 8.250 nan 0.000 0.463 47 F N -1.434 118.587 119.950 0.119 0.000 2.672 47 F HA 0.357 4.884 4.527 -0.001 0.000 0.311 47 F C -0.642 175.236 175.800 0.131 0.000 1.113 47 F CA -1.348 56.732 58.000 0.134 0.000 0.996 47 F CB 1.031 40.134 39.000 0.172 0.000 1.286 47 F HN 0.195 nan 8.300 nan 0.000 0.441 48 Q N 1.372 121.318 119.800 0.243 0.000 2.382 48 Q HA 0.716 5.055 4.340 -0.001 0.000 0.229 48 Q C -0.902 175.323 176.000 0.375 0.000 1.006 48 Q CA -0.739 55.185 55.803 0.203 0.000 0.916 48 Q CB 1.798 30.645 28.738 0.181 0.000 1.235 48 Q HN 0.620 nan 8.270 nan 0.000 0.512 49 V N 0.431 120.526 119.914 0.302 0.000 2.628 49 V HA 0.832 4.952 4.120 -0.001 0.000 0.306 49 V C -0.965 175.256 176.094 0.212 0.000 1.045 49 V CA -0.762 61.702 62.300 0.274 0.000 0.905 49 V CB 1.742 33.696 31.823 0.218 0.000 0.997 49 V HN 0.789 nan 8.190 nan 0.000 0.436 50 A N 4.060 126.942 122.820 0.103 0.000 2.343 50 A HA 0.848 5.168 4.320 -0.001 0.000 0.308 50 A C -1.111 176.436 177.584 -0.062 0.000 1.092 50 A CA -0.511 51.518 52.037 -0.014 0.000 0.751 50 A CB 1.698 20.606 19.000 -0.152 0.000 1.203 50 A HN 0.651 nan 8.150 nan 0.000 0.452 51 V N 2.937 122.808 119.914 -0.071 0.000 2.398 51 V HA 0.310 4.429 4.120 -0.001 0.000 0.286 51 V C -0.010 176.038 176.094 -0.077 0.000 1.026 51 V CA -0.778 61.471 62.300 -0.085 0.000 0.868 51 V CB 0.964 32.743 31.823 -0.074 0.000 0.982 51 V HN 0.958 nan 8.190 nan 0.000 0.443 52 N N 3.701 122.355 118.700 -0.076 0.000 2.716 52 N HA -0.223 4.516 4.740 -0.001 0.000 0.250 52 N C 0.379 175.841 175.510 -0.080 0.000 1.033 52 N CA 1.324 54.335 53.050 -0.065 0.000 0.727 52 N CB -1.087 37.372 38.487 -0.048 0.000 0.950 52 N HN 1.047 nan 8.380 nan 0.000 0.541 53 E N -2.740 117.394 120.200 -0.109 0.000 2.694 53 E HA -0.233 4.117 4.350 -0.001 0.000 0.272 53 E C -0.727 175.758 176.600 -0.192 0.000 1.040 53 E CA 0.831 57.140 56.400 -0.152 0.000 0.809 53 E CB -0.659 28.973 29.700 -0.112 0.000 1.389 53 E HN 0.454 nan 8.360 nan 0.000 0.413 54 E N -0.371 119.715 120.200 -0.190 0.000 2.314 54 E HA 0.369 4.718 4.350 -0.001 0.000 0.272 54 E C -0.286 176.207 176.600 -0.178 0.000 0.884 54 E CA -0.731 55.563 56.400 -0.177 0.000 0.753 54 E CB 1.023 30.685 29.700 -0.063 0.000 1.213 54 E HN -0.009 nan 8.360 nan 0.000 0.432 55 F N 1.048 120.994 119.950 -0.007 0.000 2.506 55 F HA 0.221 4.747 4.527 -0.001 0.000 0.351 55 F C 0.994 176.791 175.800 -0.004 0.000 1.136 55 F CA -0.222 57.777 58.000 -0.002 0.000 1.298 55 F CB 0.724 39.724 39.000 0.000 0.000 1.145 55 F HN 0.135 nan 8.300 nan 0.000 0.593 56 V N -0.491 119.554 119.914 0.218 0.000 3.159 56 V HA 0.510 4.629 4.120 -0.001 0.000 0.308 56 V C -0.839 175.298 176.094 0.072 0.000 1.190 56 V CA -1.232 61.131 62.300 0.104 0.000 1.037 56 V CB 1.667 33.523 31.823 0.054 0.000 1.060 56 V HN 0.576 nan 8.190 nan 0.000 0.437 57 Q N 0.980 120.803 119.800 0.039 0.000 2.316 57 Q HA 0.444 4.784 4.340 -0.001 0.000 0.215 57 Q C 0.846 176.847 176.000 0.002 0.000 1.020 57 Q CA -0.566 55.247 55.803 0.018 0.000 0.970 57 Q CB 0.811 29.557 28.738 0.013 0.000 1.187 57 Q HN 0.732 nan 8.270 nan 0.000 0.546 58 K N 0.395 120.790 120.400 -0.008 0.000 2.147 58 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 58 K C 1.711 178.279 176.600 -0.053 0.000 1.049 58 K CA 1.525 57.801 56.287 -0.018 0.000 0.936 58 K CB -0.010 32.482 32.500 -0.014 0.000 0.722 58 K HN 0.652 nan 8.250 nan 0.000 0.446 59 S N 0.166 115.834 115.700 -0.054 0.000 2.517 59 S HA 0.034 4.503 4.470 -0.001 0.000 0.214 59 S C 0.441 174.961 174.600 -0.132 0.000 0.991 59 S CA -0.350 57.794 58.200 -0.093 0.000 0.906 59 S CB 0.096 63.277 63.200 -0.030 0.000 0.789 59 S HN 0.036 nan 8.310 nan 0.000 0.513 60 D N 1.649 122.006 120.400 -0.072 0.000 2.423 60 D HA 0.273 4.912 4.640 -0.001 0.000 0.238 60 D C -0.755 175.486 176.300 -0.098 0.000 1.142 60 D CA 0.335 54.323 54.000 -0.019 0.000 0.884 60 D CB 0.350 41.160 40.800 0.016 0.000 1.199 60 D HN 0.208 nan 8.370 nan 0.000 0.438 61 F N 1.076 121.028 119.950 0.003 0.000 2.385 61 F HA 0.354 4.880 4.527 -0.001 0.000 0.336 61 F C 0.765 176.553 175.800 -0.019 0.000 1.100 61 F CA -0.561 57.438 58.000 -0.000 0.000 1.116 61 F CB 0.884 39.886 39.000 0.004 0.000 1.166 61 F HN 0.040 nan 8.300 nan 0.000 0.511 62 I N 3.699 124.367 120.570 0.164 0.000 2.377 62 I HA 0.258 4.428 4.170 -0.001 0.000 0.293 62 I C -0.448 175.731 176.117 0.104 0.000 0.987 62 I CA -0.969 60.364 61.300 0.056 0.000 1.185 62 I CB 1.371 39.330 38.000 -0.068 0.000 1.341 62 I HN 0.388 nan 8.210 nan 0.000 0.455 63 Q N 6.195 126.026 119.800 0.051 0.000 2.205 63 Q HA 0.330 4.670 4.340 -0.001 0.000 0.249 63 Q C -1.843 174.173 176.000 0.027 0.000 0.948 63 Q CA -2.015 53.814 55.803 0.043 0.000 0.895 63 Q CB 0.942 29.693 28.738 0.022 0.000 1.249 63 Q HN 0.298 nan 8.270 nan 0.000 0.458 64 P HA -0.087 nan 4.420 nan 0.000 0.218 64 P C 0.323 177.631 177.300 0.013 0.000 1.148 64 P CA 1.324 64.441 63.100 0.028 0.000 0.822 64 P CB 0.388 32.104 31.700 0.026 0.000 0.784 65 N N -0.858 117.844 118.700 0.004 0.000 2.251 65 N HA 0.052 4.792 4.740 -0.001 0.000 0.217 65 N C -0.201 175.300 175.510 -0.015 0.000 1.124 65 N CA 0.075 53.123 53.050 -0.004 0.000 0.843 65 N CB 0.186 38.671 38.487 -0.003 0.000 1.024 65 N HN 0.170 nan 8.380 nan 0.000 0.501 66 D N 1.128 121.515 120.400 -0.022 0.000 2.344 66 D HA 0.143 4.782 4.640 -0.001 0.000 0.244 66 D C 0.325 176.592 176.300 -0.055 0.000 1.134 66 D CA 0.541 54.517 54.000 -0.039 0.000 0.930 66 D CB 1.091 41.861 40.800 -0.049 0.000 1.175 66 D HN -0.120 nan 8.370 nan 0.000 0.437 67 T N 0.543 115.060 114.554 -0.062 0.000 2.837 67 T HA 0.475 4.825 4.350 -0.001 0.000 0.285 67 T C -0.148 174.489 174.700 -0.105 0.000 0.984 67 T CA -0.561 61.495 62.100 -0.074 0.000 1.049 67 T CB 1.089 69.925 68.868 -0.053 0.000 0.947 67 T HN -0.023 nan 8.240 nan 0.000 0.472 68 V N 2.139 121.970 119.914 -0.139 0.000 2.638 68 V HA 0.787 4.907 4.120 -0.001 0.000 0.306 68 V C -0.344 175.667 176.094 -0.138 0.000 1.052 68 V CA -0.928 61.261 62.300 -0.185 0.000 0.885 68 V CB 1.738 33.340 31.823 -0.367 0.000 0.999 68 V HN 1.087 nan 8.190 nan 0.000 0.424 69 A N 5.382 128.170 122.820 -0.053 0.000 2.355 69 A HA 0.872 5.191 4.320 -0.001 0.000 0.317 69 A C -0.912 176.750 177.584 0.131 0.000 1.094 69 A CA -0.616 51.456 52.037 0.059 0.000 0.764 69 A CB 1.150 20.264 19.000 0.190 0.000 1.230 69 A HN 0.806 nan 8.150 nan 0.000 0.448 70 L N 3.640 124.961 121.223 0.163 0.000 2.283 70 L HA 0.314 4.654 4.340 -0.001 0.000 0.287 70 L C -0.687 176.376 176.870 0.322 0.000 1.073 70 L CA -0.414 54.560 54.840 0.222 0.000 0.822 70 L CB 0.450 42.514 42.059 0.009 0.000 1.186 70 L HN 0.480 nan 8.230 nan 0.000 0.436 71 I N 6.133 126.909 120.570 0.342 0.000 2.307 71 I HA 0.298 4.467 4.170 -0.001 0.000 0.287 71 I C -1.837 174.467 176.117 0.312 0.000 1.054 71 I CA -2.393 59.077 61.300 0.284 0.000 1.218 71 I CB 0.813 38.979 38.000 0.276 0.000 1.398 71 I HN 0.269 nan 8.210 nan 0.000 0.475 72 P HA 0.193 nan 4.420 nan 0.000 0.273 72 P C -2.592 174.810 177.300 0.171 0.000 1.250 72 P CA -1.486 61.761 63.100 0.246 0.000 0.793 72 P CB -0.617 31.200 31.700 0.195 0.000 1.011 73 P HA -0.069 nan 4.420 nan 0.000 0.257 73 P C -0.032 177.310 177.300 0.069 0.000 1.162 73 P CA 0.563 63.711 63.100 0.079 0.000 0.762 73 P CB -0.120 31.616 31.700 0.061 0.000 0.753 74 V N 3.564 123.513 119.914 0.058 0.000 2.901 74 V HA 0.073 4.192 4.120 -0.001 0.000 0.307 74 V C 1.076 177.191 176.094 0.034 0.000 1.084 74 V CA 1.389 63.719 62.300 0.049 0.000 1.184 74 V CB 0.538 32.391 31.823 0.051 0.000 0.941 74 V HN 0.803 nan 8.190 nan 0.000 0.493 75 S N 1.042 116.759 115.700 0.028 0.000 2.646 75 S HA 0.340 4.810 4.470 -0.001 0.000 0.217 75 S C 0.130 174.740 174.600 0.016 0.000 0.836 75 S CA -0.103 58.110 58.200 0.022 0.000 1.094 75 S CB 0.137 63.352 63.200 0.025 0.000 1.557 75 S HN 1.060 nan 8.310 nan 0.000 0.449 76 G N 0.868 109.677 108.800 0.014 0.000 2.570 76 G HA2 0.652 4.611 3.960 -0.001 0.000 0.276 76 G HA3 0.652 4.611 3.960 -0.001 0.000 0.276 76 G C 0.757 175.661 174.900 0.008 0.000 1.346 76 G CA 0.183 45.288 45.100 0.009 0.000 1.034 76 G HN 1.615 nan 8.290 nan 0.000 0.512 77 G N 0.000 108.803 108.800 0.005 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 45.103 45.100 0.005 0.000 0.000 77 G HN 0.000 nan 8.290 nan 0.000 0.000