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 2a3q_1_B DATA FIRST_RESID 22 DATA SEQUENCE PFRFSPEPTL EDIRRLHAEF AAERDWEQFH QPRNLLLALV GEVGELAELF DATA SEQUENCE QWKSDTEPGP QAWPPKERAA LQEELSDVLI YLVALAARCH VDLPQAVISK DATA SEQUENCE XDTNRQRYP 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.334 177.300 0.056 0.000 1.155 22 P CA 0.000 63.128 63.100 0.047 0.000 0.800 22 P CB 0.000 31.705 31.700 0.009 0.000 0.726 23 F N 4.708 124.642 119.950 -0.026 0.000 2.578 23 F HA 0.338 4.865 4.527 -0.000 0.000 0.381 23 F C 0.859 176.631 175.800 -0.046 0.000 1.069 23 F CA 0.602 58.591 58.000 -0.019 0.000 1.231 23 F CB 0.663 39.655 39.000 -0.014 0.000 1.086 23 F HN 0.341 nan 8.300 nan 0.000 0.564 24 R N 4.632 124.565 120.500 -0.944 0.000 2.799 24 R HA 0.490 4.830 4.340 -0.000 0.000 0.270 24 R C -1.724 174.068 176.300 -0.848 0.000 1.010 24 R CA -1.006 54.574 56.100 -0.867 0.000 0.916 24 R CB 0.822 30.895 30.300 -0.378 0.000 1.228 24 R HN 0.336 nan 8.270 nan 0.000 0.469 25 F N 0.977 120.600 119.950 -0.545 0.000 2.418 25 F HA 0.240 4.767 4.527 -0.000 0.000 0.341 25 F C 0.969 176.641 175.800 -0.213 0.000 1.120 25 F CA -0.862 56.956 58.000 -0.305 0.000 1.232 25 F CB 0.810 39.735 39.000 -0.125 0.000 1.175 25 F HN 0.477 nan 8.300 nan 0.000 0.569 26 S N 3.919 119.648 115.700 0.049 0.000 2.559 26 S HA 0.014 4.484 4.470 -0.000 0.000 0.282 26 S C -1.244 173.375 174.600 0.032 0.000 1.336 26 S CA -0.678 57.528 58.200 0.009 0.000 1.037 26 S CB 0.145 63.336 63.200 -0.015 0.000 0.853 26 S HN 0.430 nan 8.310 nan 0.000 0.523 27 P HA 0.001 nan 4.420 nan 0.000 0.237 27 P C 0.023 177.328 177.300 0.008 0.000 1.178 27 P CA 0.739 63.845 63.100 0.010 0.000 0.766 27 P CB -0.048 31.650 31.700 -0.003 0.000 0.876 28 E N -0.811 119.388 120.200 -0.001 0.000 2.388 28 E HA 0.395 4.745 4.350 -0.000 0.000 0.280 28 E C -3.013 173.571 176.600 -0.026 0.000 1.019 28 E CA -1.952 54.442 56.400 -0.011 0.000 0.806 28 E CB 0.612 30.306 29.700 -0.010 0.000 1.246 28 E HN -0.202 nan 8.360 nan 0.000 0.443 29 P HA 0.103 nan 4.420 nan 0.000 0.271 29 P C -0.179 177.108 177.300 -0.021 0.000 1.218 29 P CA -0.142 62.942 63.100 -0.027 0.000 0.780 29 P CB 0.869 32.547 31.700 -0.037 0.000 0.901 30 T N 1.388 115.936 114.554 -0.010 0.000 2.726 30 T HA 0.093 4.443 4.350 -0.000 0.000 0.294 30 T C 1.837 176.531 174.700 -0.009 0.000 1.013 30 T CA -0.361 61.738 62.100 -0.002 0.000 0.996 30 T CB 0.179 69.048 68.868 0.001 0.000 1.016 30 T HN 0.273 nan 8.240 nan 0.000 0.529 31 L N 0.520 121.742 121.223 -0.002 0.000 2.012 31 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 31 L C 2.769 179.635 176.870 -0.006 0.000 1.073 31 L CA 1.418 56.254 54.840 -0.007 0.000 0.748 31 L CB -0.459 41.601 42.059 0.001 0.000 0.891 31 L HN 0.629 nan 8.230 nan 0.000 0.431 32 E N 0.545 120.745 120.200 -0.001 0.000 2.058 32 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 32 E C 1.747 178.348 176.600 0.002 0.000 0.997 32 E CA 1.807 58.208 56.400 0.001 0.000 0.801 32 E CB -0.178 29.523 29.700 0.001 0.000 0.746 32 E HN 0.384 nan 8.360 nan 0.000 0.450 33 D N -0.121 120.277 120.400 -0.003 0.000 2.097 33 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 33 D C 2.159 178.455 176.300 -0.006 0.000 0.989 33 D CA 1.325 55.322 54.000 -0.005 0.000 0.827 33 D CB -0.290 40.504 40.800 -0.010 0.000 0.966 33 D HN 0.335 nan 8.370 nan 0.000 0.456 34 I N 0.647 121.208 120.570 -0.016 0.000 2.226 34 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 34 I C 2.665 178.785 176.117 0.005 0.000 1.100 34 I CA 0.782 62.067 61.300 -0.025 0.000 1.374 34 I CB -0.255 37.715 38.000 -0.050 0.000 1.057 34 I HN -0.072 nan 8.210 nan 0.000 0.413 35 R N 1.238 121.745 120.500 0.011 0.000 2.105 35 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 35 R C 2.410 178.752 176.300 0.071 0.000 1.135 35 R CA 1.701 57.826 56.100 0.042 0.000 0.967 35 R CB -0.070 30.246 30.300 0.027 0.000 0.861 35 R HN 0.260 nan 8.270 nan 0.000 0.442 36 R N -0.070 120.456 120.500 0.042 0.000 2.093 36 R HA 0.036 4.376 4.340 -0.000 0.000 0.224 36 R C 2.347 178.670 176.300 0.039 0.000 1.101 36 R CA 0.893 57.017 56.100 0.041 0.000 0.979 36 R CB -0.201 30.113 30.300 0.023 0.000 0.877 36 R HN 0.203 nan 8.270 nan 0.000 0.441 37 L N -0.829 120.410 121.223 0.027 0.000 2.012 37 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 37 L C 2.408 179.293 176.870 0.026 0.000 1.073 37 L CA 1.744 56.595 54.840 0.018 0.000 0.748 37 L CB -0.532 41.520 42.059 -0.011 0.000 0.891 37 L HN 0.300 nan 8.230 nan 0.000 0.431 38 H N -0.108 118.929 119.070 -0.054 0.000 2.353 38 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 38 H C 2.129 177.475 175.328 0.030 0.000 1.090 38 H CA 1.513 57.517 56.048 -0.073 0.000 1.327 38 H CB 0.090 29.770 29.762 -0.137 0.000 1.383 38 H HN 0.297 nan 8.280 nan 0.000 0.508 39 A N 0.872 123.725 122.820 0.055 0.000 1.902 39 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 39 A C 2.363 179.969 177.584 0.037 0.000 1.181 39 A CA 1.785 53.875 52.037 0.089 0.000 0.623 39 A CB -0.563 18.518 19.000 0.135 0.000 0.818 39 A HN 0.599 nan 8.150 nan 0.000 0.443 40 E N -0.497 119.715 120.200 0.020 0.000 2.031 40 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 40 E C 1.869 178.460 176.600 -0.015 0.000 0.994 40 E CA 1.594 58.001 56.400 0.012 0.000 0.800 40 E CB -0.489 29.223 29.700 0.019 0.000 0.752 40 E HN 0.544 nan 8.360 nan 0.000 0.447 41 F N 1.420 121.245 119.950 -0.209 0.000 2.065 41 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 41 F C 2.277 177.891 175.800 -0.310 0.000 1.112 41 F CA 2.556 60.396 58.000 -0.265 0.000 1.212 41 F CB -0.592 38.187 39.000 -0.367 0.000 0.975 41 F HN 0.101 nan 8.300 nan 0.000 0.476 42 A N 0.409 123.036 122.820 -0.321 0.000 1.898 42 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 42 A C 2.400 180.054 177.584 0.118 0.000 1.181 42 A CA 1.690 53.557 52.037 -0.284 0.000 0.620 42 A CB -1.633 17.183 19.000 -0.307 0.000 0.819 42 A HN 0.583 nan 8.150 nan 0.000 0.442 43 A N -0.375 122.538 122.820 0.156 0.000 1.948 43 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 43 A C 1.685 179.300 177.584 0.053 0.000 1.177 43 A CA 1.821 53.951 52.037 0.156 0.000 0.636 43 A CB -0.317 18.706 19.000 0.038 0.000 0.815 43 A HN 0.420 nan 8.150 nan 0.000 0.449 44 E N -0.788 119.394 120.200 -0.030 0.000 2.465 44 E HA 0.159 4.509 4.350 -0.000 0.000 0.191 44 E C 0.991 177.551 176.600 -0.066 0.000 1.053 44 E CA 0.158 56.522 56.400 -0.061 0.000 0.869 44 E CB 0.189 29.832 29.700 -0.095 0.000 0.977 44 E HN 0.621 nan 8.360 nan 0.000 0.483 45 R N -0.243 120.241 120.500 -0.026 0.000 3.361 45 R HA 0.233 4.573 4.340 -0.000 0.000 0.188 45 R C -0.246 176.148 176.300 0.157 0.000 1.441 45 R CA -0.721 55.384 56.100 0.009 0.000 0.810 45 R CB 0.214 30.448 30.300 -0.110 0.000 1.658 45 R HN -0.133 nan 8.270 nan 0.000 0.483 46 D N 0.781 121.316 120.400 0.225 0.000 2.483 46 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 46 D C 0.324 176.811 176.300 0.312 0.000 1.173 46 D CA -0.071 54.038 54.000 0.181 0.000 0.964 46 D CB 0.189 41.008 40.800 0.032 0.000 1.046 46 D HN 0.369 nan 8.370 nan 0.000 0.517 47 W N 3.857 125.261 121.300 0.173 0.000 2.363 47 W HA -0.186 4.474 4.660 -0.000 0.000 0.296 47 W C 1.847 178.494 176.519 0.214 0.000 1.212 47 W CA 1.249 58.722 57.345 0.215 0.000 1.260 47 W CB 0.261 29.773 29.460 0.088 0.000 1.131 47 W HN 0.371 nan 8.180 nan 0.000 0.530 48 E N 0.165 120.450 120.200 0.143 0.000 2.150 48 E HA -0.270 4.079 4.350 -0.000 0.000 0.193 48 E C 2.192 178.721 176.600 -0.118 0.000 0.985 48 E CA 1.691 58.056 56.400 -0.060 0.000 0.814 48 E CB -0.689 29.089 29.700 0.129 0.000 0.752 48 E HN 0.407 nan 8.360 nan 0.000 0.466 49 Q N -0.817 118.899 119.800 -0.141 0.000 2.135 49 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 49 Q C 1.283 177.068 176.000 -0.358 0.000 0.981 49 Q CA 1.446 57.078 55.803 -0.286 0.000 0.856 49 Q CB -0.130 28.356 28.738 -0.419 0.000 0.902 49 Q HN 0.396 nan 8.270 nan 0.000 0.425 50 F N -1.360 118.550 119.950 -0.067 0.000 2.743 50 F HA 0.007 4.534 4.527 0.000 0.000 0.297 50 F C 1.991 177.704 175.800 -0.146 0.000 1.131 50 F CA 0.714 58.698 58.000 -0.027 0.000 1.426 50 F CB -0.184 38.857 39.000 0.068 0.000 1.116 50 F HN 0.231 nan 8.300 nan 0.000 0.583 51 H N -0.377 118.480 119.070 -0.354 0.000 2.535 51 H HA 0.134 4.690 4.556 -0.000 0.000 0.273 51 H C 0.668 175.867 175.328 -0.214 0.000 0.983 51 H CA 0.599 56.358 56.048 -0.481 0.000 1.238 51 H CB 0.113 29.264 29.762 -1.018 0.000 1.412 51 H HN -0.099 nan 8.280 nan 0.000 0.562 52 Q N 1.182 120.864 119.800 -0.197 0.000 2.307 52 Q HA 0.102 4.442 4.340 -0.000 0.000 0.259 52 Q C -1.773 174.137 176.000 -0.150 0.000 0.998 52 Q CA -2.000 53.691 55.803 -0.186 0.000 0.923 52 Q CB 1.356 30.022 28.738 -0.121 0.000 1.196 52 Q HN 0.338 nan 8.270 nan 0.000 0.416 53 P HA -0.125 nan 4.420 nan 0.000 0.215 53 P C 0.870 178.123 177.300 -0.079 0.000 1.153 53 P CA 1.372 64.409 63.100 -0.105 0.000 0.853 53 P CB 0.323 31.963 31.700 -0.100 0.000 0.788 54 R N -1.231 119.221 120.500 -0.081 0.000 2.148 54 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 54 R C 1.917 178.165 176.300 -0.087 0.000 1.088 54 R CA 0.903 56.959 56.100 -0.072 0.000 0.985 54 R CB -0.617 29.645 30.300 -0.064 0.000 0.880 54 R HN 0.207 nan 8.270 nan 0.000 0.451 55 N N 0.947 119.589 118.700 -0.097 0.000 2.058 55 N HA -0.138 4.602 4.740 -0.000 0.000 0.191 55 N C 1.773 177.200 175.510 -0.138 0.000 1.037 55 N CA 1.234 54.213 53.050 -0.119 0.000 0.848 55 N CB -0.281 38.129 38.487 -0.129 0.000 1.021 55 N HN 0.152 nan 8.380 nan 0.000 0.422 56 L N -0.006 121.165 121.223 -0.087 0.000 2.046 56 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 56 L C 2.204 178.996 176.870 -0.130 0.000 1.077 56 L CA 0.596 55.394 54.840 -0.070 0.000 0.747 56 L CB -0.451 41.637 42.059 0.048 0.000 0.896 56 L HN 0.158 nan 8.230 nan 0.000 0.432 57 L N -0.117 121.051 121.223 -0.091 0.000 2.056 57 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 57 L C 2.309 179.114 176.870 -0.108 0.000 1.078 57 L CA 1.646 56.439 54.840 -0.079 0.000 0.749 57 L CB -0.411 41.614 42.059 -0.056 0.000 0.901 57 L HN 0.079 nan 8.230 nan 0.000 0.433 58 L N -0.406 120.744 121.223 -0.122 0.000 2.079 58 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 58 L C 2.670 179.428 176.870 -0.187 0.000 1.081 58 L CA 1.195 55.959 54.840 -0.126 0.000 0.752 58 L CB -0.900 41.094 42.059 -0.108 0.000 0.896 58 L HN 0.414 nan 8.230 nan 0.000 0.433 59 A N -0.089 122.537 122.820 -0.323 0.000 1.898 59 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 59 A C 2.194 179.498 177.584 -0.467 0.000 1.181 59 A CA 1.597 53.292 52.037 -0.571 0.000 0.620 59 A CB -0.649 17.644 19.000 -1.179 0.000 0.819 59 A HN 0.327 nan 8.150 nan 0.000 0.442 60 L N 0.173 121.205 121.223 -0.318 0.000 2.017 60 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 60 L C 2.338 179.188 176.870 -0.033 0.000 1.073 60 L CA 2.083 56.887 54.840 -0.060 0.000 0.745 60 L CB -0.650 41.408 42.059 -0.001 0.000 0.894 60 L HN 0.149 nan 8.230 nan 0.000 0.432 61 V N 0.421 120.299 119.914 -0.060 0.000 2.287 61 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 61 V C 2.659 178.735 176.094 -0.031 0.000 1.053 61 V CA 1.937 64.213 62.300 -0.040 0.000 1.027 61 V CB -1.839 29.956 31.823 -0.046 0.000 0.646 61 V HN 0.650 nan 8.190 nan 0.000 0.447 62 G N -0.892 107.877 108.800 -0.051 0.000 2.432 62 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 62 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 62 G C 1.515 176.422 174.900 0.011 0.000 1.135 62 G CA 0.980 46.064 45.100 -0.027 0.000 0.767 62 G HN 0.516 nan 8.290 nan 0.000 0.550 63 E N -0.220 119.998 120.200 0.029 0.000 2.112 63 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 63 E C 2.690 179.330 176.600 0.066 0.000 0.979 63 E CA 0.253 56.702 56.400 0.083 0.000 0.814 63 E CB -0.139 29.664 29.700 0.172 0.000 0.762 63 E HN 0.196 nan 8.360 nan 0.000 0.460 64 V N -0.145 119.794 119.914 0.043 0.000 2.427 64 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 64 V C 2.197 178.307 176.094 0.025 0.000 1.051 64 V CA 1.807 64.126 62.300 0.031 0.000 1.048 64 V CB -0.868 30.962 31.823 0.012 0.000 0.666 64 V HN 0.446 nan 8.190 nan 0.000 0.456 65 G N -0.668 108.140 108.800 0.014 0.000 2.440 65 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 65 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 65 G C 1.485 176.397 174.900 0.020 0.000 1.154 65 G CA 0.875 45.979 45.100 0.007 0.000 0.767 65 G HN 0.545 nan 8.290 nan 0.000 0.552 66 E N -0.506 119.716 120.200 0.036 0.000 2.110 66 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 66 E C 2.422 179.066 176.600 0.075 0.000 0.988 66 E CA 0.492 56.920 56.400 0.046 0.000 0.804 66 E CB -0.141 29.592 29.700 0.055 0.000 0.745 66 E HN 0.312 nan 8.360 nan 0.000 0.458 67 L N 1.000 122.285 121.223 0.103 0.000 2.017 67 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 67 L C 2.241 179.266 176.870 0.258 0.000 1.073 67 L CA 2.067 57.019 54.840 0.186 0.000 0.745 67 L CB -0.767 41.382 42.059 0.149 0.000 0.894 67 L HN 0.025 nan 8.230 nan 0.000 0.432 68 A N -1.072 121.827 122.820 0.133 0.000 1.978 68 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 68 A C 2.144 179.752 177.584 0.039 0.000 1.170 68 A CA 1.822 53.914 52.037 0.091 0.000 0.636 68 A CB -0.602 18.393 19.000 -0.008 0.000 0.810 68 A HN 0.619 nan 8.150 nan 0.000 0.448 69 E N -0.075 120.122 120.200 -0.006 0.000 2.110 69 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 69 E C 1.882 178.415 176.600 -0.111 0.000 0.988 69 E CA 0.996 57.337 56.400 -0.097 0.000 0.804 69 E CB -0.320 29.349 29.700 -0.052 0.000 0.745 69 E HN 0.659 nan 8.360 nan 0.000 0.458 70 L N -0.355 120.855 121.223 -0.022 0.000 2.043 70 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 70 L C 2.032 178.748 176.870 -0.257 0.000 1.075 70 L CA 1.355 56.107 54.840 -0.147 0.000 0.752 70 L CB -0.348 41.686 42.059 -0.042 0.000 0.891 70 L HN 0.135 nan 8.230 nan 0.000 0.432 71 F N -0.303 119.641 119.950 -0.011 0.000 2.714 71 F HA -0.036 4.491 4.527 -0.000 0.000 0.294 71 F C 2.600 178.337 175.800 -0.106 0.000 1.120 71 F CA 0.128 58.160 58.000 0.054 0.000 1.398 71 F CB -0.153 38.915 39.000 0.113 0.000 1.120 71 F HN 0.138 nan 8.300 nan 0.000 0.589 72 Q N -0.022 119.690 119.800 -0.147 0.000 2.152 72 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 72 Q C 0.960 176.699 176.000 -0.435 0.000 0.985 72 Q CA 2.352 57.867 55.803 -0.480 0.000 0.863 72 Q CB -0.979 27.166 28.738 -0.988 0.000 0.904 72 Q HN 0.627 nan 8.270 nan 0.000 0.422 73 W N 0.735 122.050 121.300 0.026 0.000 3.239 73 W HA 0.339 4.999 4.660 -0.000 0.000 0.348 73 W C -0.064 176.460 176.519 0.007 0.000 1.183 73 W CA -1.181 56.166 57.345 0.003 0.000 1.819 73 W CB 0.731 30.171 29.460 -0.033 0.000 1.091 73 W HN -0.241 nan 8.180 nan 0.000 0.629 74 K N 2.068 122.575 120.400 0.177 0.000 2.351 74 K HA 0.100 4.420 4.320 -0.000 0.000 0.287 74 K C 0.354 177.069 176.600 0.191 0.000 1.068 74 K CA 0.201 56.593 56.287 0.174 0.000 0.998 74 K CB 0.183 32.843 32.500 0.266 0.000 0.968 74 K HN -0.079 nan 8.250 nan 0.000 0.464 75 S N 2.178 117.970 115.700 0.154 0.000 2.558 75 S HA -0.028 4.442 4.470 -0.000 0.000 0.291 75 S C 0.728 175.411 174.600 0.139 0.000 1.306 75 S CA -0.430 57.847 58.200 0.128 0.000 1.056 75 S CB 0.510 63.768 63.200 0.096 0.000 0.836 75 S HN 0.409 nan 8.310 nan 0.000 0.504 76 D N 1.689 122.157 120.400 0.114 0.000 2.363 76 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 76 D C 1.371 177.720 176.300 0.082 0.000 1.020 76 D CA 0.709 54.771 54.000 0.103 0.000 0.892 76 D CB -0.114 40.732 40.800 0.076 0.000 0.900 76 D HN 0.645 nan 8.370 nan 0.000 0.531 77 T N -0.145 114.456 114.554 0.078 0.000 3.044 77 T HA -0.019 4.330 4.350 -0.000 0.000 0.255 77 T C 1.124 175.866 174.700 0.069 0.000 1.073 77 T CA 0.029 62.166 62.100 0.062 0.000 1.125 77 T CB 0.373 69.272 68.868 0.051 0.000 0.908 77 T HN 0.379 nan 8.240 nan 0.000 0.480 78 E N 2.121 122.375 120.200 0.089 0.000 2.622 78 E HA 0.280 4.630 4.350 -0.000 0.000 0.255 78 E C -2.689 173.982 176.600 0.119 0.000 1.313 78 E CA -1.997 54.459 56.400 0.093 0.000 1.011 78 E CB -0.492 29.263 29.700 0.091 0.000 1.173 78 E HN -0.038 nan 8.360 nan 0.000 0.601 79 P HA 0.092 nan 4.420 nan 0.000 0.262 79 P C -0.123 177.321 177.300 0.240 0.000 1.199 79 P CA 0.290 63.483 63.100 0.154 0.000 0.763 79 P CB 0.629 32.424 31.700 0.158 0.000 0.790 80 G N 4.945 113.817 108.800 0.120 0.000 2.716 80 G HA2 0.066 4.026 3.960 -0.000 0.000 0.251 80 G HA3 0.066 4.026 3.960 -0.000 0.000 0.251 80 G C -1.465 173.261 174.900 -0.290 0.000 1.224 80 G CA -0.944 44.170 45.100 0.025 0.000 0.891 80 G HN 0.300 nan 8.290 nan 0.000 0.561 81 P HA -0.136 nan 4.420 nan 0.000 0.217 81 P C 1.689 178.499 177.300 -0.816 0.000 1.148 81 P CA 1.360 63.452 63.100 -1.681 0.000 0.828 81 P CB 0.110 31.108 31.700 -1.170 0.000 0.783 82 Q N -0.882 118.667 119.800 -0.418 0.000 2.226 82 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 82 Q C 1.820 177.757 176.000 -0.105 0.000 0.975 82 Q CA 1.462 57.128 55.803 -0.227 0.000 0.866 82 Q CB -0.474 28.160 28.738 -0.174 0.000 0.915 82 Q HN 0.212 nan 8.270 nan 0.000 0.440 83 A N -0.645 122.143 122.820 -0.054 0.000 2.387 83 A HA 0.054 4.374 4.320 -0.000 0.000 0.234 83 A C -0.499 177.202 177.584 0.195 0.000 1.253 83 A CA -0.564 51.510 52.037 0.061 0.000 0.894 83 A CB 0.063 19.102 19.000 0.064 0.000 0.963 83 A HN 0.200 nan 8.150 nan 0.000 0.508 84 W N 1.690 122.964 121.300 -0.043 0.000 2.170 84 W HA 0.300 4.960 4.660 0.000 0.000 0.342 84 W C -2.060 174.434 176.519 -0.041 0.000 1.294 84 W CA -2.017 55.295 57.345 -0.055 0.000 1.246 84 W CB -0.198 29.206 29.460 -0.092 0.000 1.156 84 W HN 0.139 nan 8.180 nan 0.000 0.572 85 P HA 0.079 nan 4.420 nan 0.000 0.273 85 P C -1.992 175.355 177.300 0.078 0.000 1.250 85 P CA -0.909 62.235 63.100 0.074 0.000 0.793 85 P CB 0.383 32.091 31.700 0.014 0.000 1.011 86 P HA -0.179 nan 4.420 nan 0.000 0.215 86 P C 1.493 178.819 177.300 0.043 0.000 1.163 86 P CA 2.077 65.205 63.100 0.047 0.000 0.894 86 P CB -0.132 31.586 31.700 0.030 0.000 0.791 87 K N -0.617 119.797 120.400 0.024 0.000 2.211 87 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 87 K C 2.010 178.621 176.600 0.018 0.000 1.047 87 K CA 1.327 57.621 56.287 0.013 0.000 0.935 87 K CB -0.198 32.298 32.500 -0.007 0.000 0.728 87 K HN 0.255 nan 8.250 nan 0.000 0.452 88 E N -0.560 119.655 120.200 0.026 0.000 2.102 88 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 88 E C 1.944 178.674 176.600 0.217 0.000 0.971 88 E CA 0.307 56.727 56.400 0.034 0.000 0.821 88 E CB 0.207 29.822 29.700 -0.140 0.000 0.777 88 E HN 0.163 nan 8.360 nan 0.000 0.460 89 R N 0.721 121.356 120.500 0.225 0.000 2.081 89 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 89 R C 2.356 178.715 176.300 0.099 0.000 1.131 89 R CA 1.124 57.325 56.100 0.168 0.000 0.960 89 R CB -0.383 29.977 30.300 0.100 0.000 0.856 89 R HN 0.095 nan 8.270 nan 0.000 0.436 90 A N 1.565 124.430 122.820 0.074 0.000 1.865 90 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 90 A C 2.439 180.053 177.584 0.051 0.000 1.191 90 A CA 1.915 53.981 52.037 0.048 0.000 0.623 90 A CB -0.702 18.320 19.000 0.036 0.000 0.826 90 A HN 0.397 nan 8.150 nan 0.000 0.444 91 A N -0.818 122.037 122.820 0.058 0.000 1.972 91 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 91 A C 2.147 179.780 177.584 0.082 0.000 1.169 91 A CA 1.723 53.793 52.037 0.056 0.000 0.635 91 A CB -0.562 18.460 19.000 0.038 0.000 0.810 91 A HN 0.737 nan 8.150 nan 0.000 0.446 92 L N -0.264 121.033 121.223 0.123 0.000 2.056 92 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 92 L C 2.437 179.353 176.870 0.076 0.000 1.078 92 L CA 2.245 57.168 54.840 0.139 0.000 0.749 92 L CB -0.659 41.501 42.059 0.168 0.000 0.901 92 L HN 0.491 nan 8.230 nan 0.000 0.433 93 Q N -0.422 119.406 119.800 0.046 0.000 2.096 93 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 93 Q C 2.073 178.077 176.000 0.007 0.000 0.982 93 Q CA 2.146 57.958 55.803 0.014 0.000 0.850 93 Q CB -0.231 28.512 28.738 0.008 0.000 0.901 93 Q HN 0.643 nan 8.270 nan 0.000 0.422 94 E N 0.408 120.619 120.200 0.018 0.000 2.038 94 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 94 E C 2.023 178.633 176.600 0.016 0.000 1.000 94 E CA 1.096 57.502 56.400 0.009 0.000 0.803 94 E CB 0.037 29.749 29.700 0.020 0.000 0.750 94 E HN 0.282 nan 8.360 nan 0.000 0.448 95 E N 0.902 121.129 120.200 0.045 0.000 2.077 95 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 95 E C 2.324 178.955 176.600 0.052 0.000 0.989 95 E CA 0.758 57.196 56.400 0.062 0.000 0.800 95 E CB -0.427 29.329 29.700 0.094 0.000 0.746 95 E HN 0.298 nan 8.360 nan 0.000 0.452 96 L N 1.017 122.268 121.223 0.046 0.000 2.042 96 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 96 L C 2.486 179.345 176.870 -0.019 0.000 1.076 96 L CA 1.323 56.177 54.840 0.022 0.000 0.749 96 L CB -0.485 41.582 42.059 0.014 0.000 0.893 96 L HN 0.033 nan 8.230 nan 0.000 0.432 97 S N -0.481 115.195 115.700 -0.041 0.000 2.359 97 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 97 S C 1.609 176.146 174.600 -0.106 0.000 1.035 97 S CA 1.468 59.618 58.200 -0.083 0.000 1.018 97 S CB -0.301 62.846 63.200 -0.087 0.000 0.876 97 S HN 0.450 nan 8.310 nan 0.000 0.448 98 D N 0.941 121.296 120.400 -0.077 0.000 2.144 98 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 98 D C 2.086 178.380 176.300 -0.010 0.000 0.978 98 D CA 0.664 54.600 54.000 -0.108 0.000 0.833 98 D CB -0.300 40.505 40.800 0.009 0.000 0.961 98 D HN 0.180 nan 8.370 nan 0.000 0.470 99 V N 1.472 121.417 119.914 0.053 0.000 2.324 99 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 99 V C 2.492 178.600 176.094 0.023 0.000 1.060 99 V CA 1.244 63.589 62.300 0.075 0.000 1.042 99 V CB -0.444 31.410 31.823 0.051 0.000 0.650 99 V HN 0.159 nan 8.190 nan 0.000 0.450 100 L N -0.341 120.859 121.223 -0.038 0.000 2.072 100 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 100 L C 2.129 178.929 176.870 -0.117 0.000 1.079 100 L CA 1.648 56.449 54.840 -0.064 0.000 0.752 100 L CB -0.487 41.523 42.059 -0.082 0.000 0.906 100 L HN 0.211 nan 8.230 nan 0.000 0.436 101 I N -1.439 119.007 120.570 -0.208 0.000 2.163 101 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 101 I C 2.138 178.014 176.117 -0.402 0.000 1.085 101 I CA 1.452 62.542 61.300 -0.351 0.000 1.347 101 I CB -0.452 37.254 38.000 -0.491 0.000 1.044 101 I HN 0.227 nan 8.210 nan 0.000 0.408 102 Y N 0.004 120.199 120.300 -0.175 0.000 2.293 102 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 102 Y C 2.196 178.022 175.900 -0.124 0.000 1.137 102 Y CA 0.875 58.883 58.100 -0.154 0.000 1.202 102 Y CB -0.585 37.839 38.460 -0.060 0.000 0.990 102 Y HN 0.122 nan 8.280 nan 0.000 0.537 103 L N -0.262 120.995 121.223 0.058 0.000 2.027 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 103 L C 2.544 179.404 176.870 -0.017 0.000 1.074 103 L CA 1.653 56.505 54.840 0.020 0.000 0.745 103 L CB -0.990 41.077 42.059 0.013 0.000 0.898 103 L HN 0.151 nan 8.230 nan 0.000 0.433 104 V N -0.651 119.228 119.914 -0.059 0.000 2.358 104 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 104 V C 2.500 178.552 176.094 -0.071 0.000 1.047 104 V CA 1.753 64.017 62.300 -0.060 0.000 1.035 104 V CB -1.266 30.519 31.823 -0.062 0.000 0.658 104 V HN 0.489 nan 8.190 nan 0.000 0.452 105 A N 0.397 123.111 122.820 -0.178 0.000 1.917 105 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 105 A C 2.225 179.804 177.584 -0.008 0.000 1.182 105 A CA 2.427 54.359 52.037 -0.175 0.000 0.633 105 A CB -0.868 17.805 19.000 -0.544 0.000 0.819 105 A HN 0.708 nan 8.150 nan 0.000 0.448 106 L N -0.380 120.846 121.223 0.005 0.000 2.027 106 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 106 L C 2.736 179.623 176.870 0.027 0.000 1.074 106 L CA 2.238 57.092 54.840 0.022 0.000 0.745 106 L CB -0.945 41.126 42.059 0.020 0.000 0.898 106 L HN 0.353 nan 8.230 nan 0.000 0.433 107 A N -0.324 122.509 122.820 0.021 0.000 1.892 107 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 107 A C 2.460 180.075 177.584 0.051 0.000 1.188 107 A CA 2.346 54.401 52.037 0.031 0.000 0.631 107 A CB -1.342 17.668 19.000 0.018 0.000 0.822 107 A HN 0.612 nan 8.150 nan 0.000 0.447 108 A N -0.437 122.411 122.820 0.046 0.000 1.877 108 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 108 A C 2.174 179.841 177.584 0.138 0.000 1.186 108 A CA 2.260 54.334 52.037 0.061 0.000 0.620 108 A CB -0.500 18.538 19.000 0.064 0.000 0.822 108 A HN 0.461 nan 8.150 nan 0.000 0.443 109 R N 0.095 120.678 120.500 0.139 0.000 2.117 109 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 109 R C 1.603 178.009 176.300 0.177 0.000 1.143 109 R CA 2.211 58.402 56.100 0.152 0.000 0.968 109 R CB -1.548 28.771 30.300 0.032 0.000 0.863 109 R HN 0.523 nan 8.270 nan 0.000 0.444 110 C N -0.127 119.251 119.300 0.131 0.000 2.576 110 C HA 0.187 4.647 4.460 -0.000 0.000 0.267 110 C C -0.052 175.055 174.990 0.196 0.000 1.364 110 C CA -0.019 59.060 59.018 0.102 0.000 1.723 110 C CB -1.927 25.845 27.740 0.053 0.000 1.778 110 C HN 0.653 nan 8.230 nan 0.000 0.572 111 H N -1.025 118.065 119.070 0.033 0.000 2.604 111 H HA -0.145 4.411 4.556 -0.000 0.000 0.321 111 H C -0.354 174.990 175.328 0.028 0.000 1.132 111 H CA 0.077 56.148 56.048 0.038 0.000 1.129 111 H CB -1.246 28.542 29.762 0.042 0.000 1.526 111 H HN 0.305 nan 8.280 nan 0.000 0.415 112 V N 1.623 121.601 119.914 0.107 0.000 2.398 112 V HA 0.040 4.160 4.120 -0.000 0.000 0.286 112 V C 0.588 176.703 176.094 0.035 0.000 1.026 112 V CA -0.500 61.838 62.300 0.063 0.000 0.868 112 V CB 1.884 33.736 31.823 0.048 0.000 0.982 112 V HN 0.321 nan 8.190 nan 0.000 0.443 113 D N 4.189 124.606 120.400 0.028 0.000 2.508 113 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 113 D C 0.905 177.215 176.300 0.016 0.000 1.171 113 D CA -0.261 53.748 54.000 0.015 0.000 1.006 113 D CB 0.758 41.566 40.800 0.013 0.000 1.073 113 D HN 0.387 nan 8.370 nan 0.000 0.513 114 L N 5.612 126.843 121.223 0.014 0.000 2.013 114 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 114 L C -0.932 175.947 176.870 0.016 0.000 1.073 114 L CA 1.954 56.803 54.840 0.015 0.000 0.753 114 L CB -1.112 40.954 42.059 0.012 0.000 0.890 114 L HN 0.318 nan 8.230 nan 0.000 0.432 115 P HA -0.170 nan 4.420 nan 0.000 0.215 115 P C 1.482 178.791 177.300 0.015 0.000 1.153 115 P CA 1.263 64.372 63.100 0.015 0.000 0.853 115 P CB -0.071 31.637 31.700 0.013 0.000 0.788 116 Q N -0.803 119.005 119.800 0.013 0.000 2.083 116 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 116 Q C 2.248 178.257 176.000 0.015 0.000 0.969 116 Q CA 1.680 57.491 55.803 0.013 0.000 0.838 116 Q CB -1.216 27.530 28.738 0.012 0.000 0.900 116 Q HN 0.166 nan 8.270 nan 0.000 0.436 117 A N 0.184 123.014 122.820 0.017 0.000 1.972 117 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 117 A C 2.400 179.995 177.584 0.018 0.000 1.169 117 A CA 1.316 53.364 52.037 0.018 0.000 0.635 117 A CB -0.535 18.477 19.000 0.020 0.000 0.810 117 A HN 0.205 nan 8.150 nan 0.000 0.446 118 V N -0.370 119.555 119.914 0.019 0.000 2.358 118 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 118 V C 2.364 178.469 176.094 0.019 0.000 1.047 118 V CA 2.015 64.327 62.300 0.020 0.000 1.035 118 V CB -0.590 31.247 31.823 0.023 0.000 0.658 118 V HN 0.546 nan 8.190 nan 0.000 0.452 119 I N -0.277 120.302 120.570 0.016 0.000 2.226 119 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 119 I C 2.703 178.828 176.117 0.014 0.000 1.100 119 I CA 1.832 63.140 61.300 0.013 0.000 1.374 119 I CB -0.434 37.572 38.000 0.011 0.000 1.057 119 I HN 0.230 nan 8.210 nan 0.000 0.413 120 S N -0.228 115.481 115.700 0.014 0.000 2.382 120 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 120 S C 1.311 175.920 174.600 0.016 0.000 1.027 120 S CA 0.964 59.172 58.200 0.014 0.000 0.991 120 S CB -0.088 63.120 63.200 0.013 0.000 0.823 120 S HN 0.198 nan 8.310 nan 0.000 0.469 124 T N 1.553 116.118 114.554 0.019 0.000 2.788 124 T HA -0.089 4.261 4.350 -0.000 0.000 0.268 124 T C 1.513 176.225 174.700 0.019 0.000 1.044 124 T CA 1.217 63.324 62.100 0.012 0.000 1.139 124 T CB -0.106 68.767 68.868 0.008 0.000 0.867 124 T HN 0.053 nan 8.240 nan 0.000 0.454 125 N N 0.907 119.640 118.700 0.054 0.000 2.381 125 N HA 0.026 4.766 4.740 -0.000 0.000 0.182 125 N C 1.904 177.496 175.510 0.137 0.000 1.025 125 N CA 0.580 53.702 53.050 0.121 0.000 0.888 125 N CB -0.156 38.435 38.487 0.173 0.000 0.965 125 N HN 0.408 nan 8.380 nan 0.000 0.438 126 R N 0.521 121.068 120.500 0.079 0.000 2.148 126 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 126 R C 1.706 178.029 176.300 0.039 0.000 1.103 126 R CA 1.012 57.151 56.100 0.065 0.000 0.983 126 R CB 0.006 30.329 30.300 0.038 0.000 0.874 126 R HN 0.460 nan 8.270 nan 0.000 0.451 127 Q N -0.526 119.280 119.800 0.009 0.000 2.339 127 Q HA 0.037 4.377 4.340 -0.000 0.000 0.205 127 Q C 1.899 177.859 176.000 -0.067 0.000 0.925 127 Q CA 0.296 56.088 55.803 -0.019 0.000 0.898 127 Q CB 0.090 28.815 28.738 -0.022 0.000 1.013 127 Q HN 0.194 nan 8.270 nan 0.000 0.504 128 R N 0.385 120.819 120.500 -0.110 0.000 2.075 128 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 128 R C -0.149 175.853 176.300 -0.496 0.000 1.126 128 R CA 1.030 56.945 56.100 -0.307 0.000 0.963 128 R CB 0.291 30.373 30.300 -0.363 0.000 0.858 128 R HN 0.140 nan 8.270 nan 0.000 0.435 129 Y N 1.166 121.462 120.300 -0.007 0.000 2.805 129 Y HA 0.404 4.954 4.550 -0.000 0.000 0.339 129 Y C -2.023 173.873 175.900 -0.007 0.000 1.012 129 Y CA -3.081 55.014 58.100 -0.008 0.000 1.262 129 Y CB 0.880 39.334 38.460 -0.009 0.000 1.100 129 Y HN 0.131 nan 8.280 nan 0.000 0.559 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.127 63.100 0.046 0.000 0.800 130 P CB 0.000 31.713 31.700 0.022 0.000 0.726