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 1kx4_1_E DATA FIRST_RESID 39 DATA SEQUENCE HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF KTDLRFQSSA DATA SEQUENCE VMALQEASEA YLVALFEDTN LCAIHAKRVT IMPKDIQLAR RIRGERA 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.220 175.328 -0.180 0.000 0.993 39 H CA 0.000 55.953 56.048 -0.158 0.000 1.023 39 H CB 0.000 29.633 29.762 -0.214 0.000 1.292 40 R N 3.165 123.528 120.500 -0.229 0.000 2.533 40 R HA 0.361 4.701 4.340 -0.000 0.000 0.288 40 R C -1.403 174.845 176.300 -0.088 0.000 1.039 40 R CA -0.462 55.596 56.100 -0.070 0.000 0.909 40 R CB 1.272 31.530 30.300 -0.069 0.000 1.195 40 R HN 0.420 nan 8.270 nan 0.000 0.438 41 Y N 2.718 123.105 120.300 0.146 0.000 2.299 41 Y HA 0.335 4.885 4.550 -0.000 0.000 0.326 41 Y C 0.831 176.757 175.900 0.043 0.000 1.164 41 Y CA -0.471 57.698 58.100 0.115 0.000 1.234 41 Y CB 0.894 39.413 38.460 0.099 0.000 1.219 41 Y HN 0.184 nan 8.280 nan 0.000 0.497 42 R N 3.241 123.862 120.500 0.203 0.000 2.643 42 R HA 0.133 4.473 4.340 -0.000 0.000 0.270 42 R C -2.568 173.786 176.300 0.089 0.000 1.061 42 R CA -1.747 54.414 56.100 0.102 0.000 1.107 42 R CB -0.283 30.060 30.300 0.072 0.000 0.999 42 R HN 0.384 nan 8.270 nan 0.000 0.460 43 P HA -0.013 nan 4.420 nan 0.000 0.262 43 P C 0.681 177.997 177.300 0.027 0.000 1.199 43 P CA 1.143 64.266 63.100 0.038 0.000 0.763 43 P CB 0.449 32.164 31.700 0.026 0.000 0.790 44 G N 2.461 111.271 108.800 0.017 0.000 2.376 44 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.208 44 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.208 44 G C 1.388 176.281 174.900 -0.011 0.000 1.032 44 G CA 0.362 45.464 45.100 0.002 0.000 0.641 44 G HN 0.407 nan 8.290 nan 0.000 0.503 45 T N 1.310 115.863 114.554 -0.002 0.000 2.684 45 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 45 T C 2.475 177.106 174.700 -0.117 0.000 1.036 45 T CA 2.261 64.336 62.100 -0.042 0.000 1.148 45 T CB -0.257 68.615 68.868 0.007 0.000 0.863 45 T HN 0.355 nan 8.240 nan 0.000 0.436 46 V N 1.417 121.275 119.914 -0.094 0.000 2.379 46 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 46 V C 2.834 178.883 176.094 -0.075 0.000 1.044 46 V CA 1.409 63.637 62.300 -0.121 0.000 1.036 46 V CB -1.185 30.606 31.823 -0.052 0.000 0.664 46 V HN 0.500 nan 8.190 nan 0.000 0.453 47 A N 0.010 122.806 122.820 -0.040 0.000 1.883 47 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 47 A C 2.249 179.813 177.584 -0.033 0.000 1.186 47 A CA 1.947 53.969 52.037 -0.026 0.000 0.624 47 A CB -0.649 18.340 19.000 -0.020 0.000 0.822 47 A HN 0.473 nan 8.150 nan 0.000 0.444 48 L N -1.120 120.077 121.223 -0.043 0.000 2.042 48 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 48 L C 2.868 179.701 176.870 -0.062 0.000 1.076 48 L CA 1.715 56.528 54.840 -0.044 0.000 0.749 48 L CB -0.407 41.626 42.059 -0.044 0.000 0.893 48 L HN 0.462 nan 8.230 nan 0.000 0.432 49 R N 0.288 120.731 120.500 -0.095 0.000 2.073 49 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 49 R C 2.086 178.317 176.300 -0.116 0.000 1.134 49 R CA 1.810 57.837 56.100 -0.122 0.000 0.952 49 R CB -0.145 30.051 30.300 -0.173 0.000 0.850 49 R HN 0.448 nan 8.270 nan 0.000 0.433 50 E N 0.186 120.334 120.200 -0.086 0.000 2.118 50 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 50 E C 2.065 178.660 176.600 -0.009 0.000 0.992 50 E CA 1.408 57.770 56.400 -0.065 0.000 0.804 50 E CB -0.119 29.619 29.700 0.062 0.000 0.741 50 E HN 0.426 nan 8.360 nan 0.000 0.458 51 I N 0.797 121.373 120.570 0.010 0.000 2.179 51 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 51 I C 2.488 178.604 176.117 -0.001 0.000 1.088 51 I CA 1.260 62.579 61.300 0.031 0.000 1.357 51 I CB -0.311 37.692 38.000 0.005 0.000 1.051 51 I HN 0.051 nan 8.210 nan 0.000 0.409 52 R N 0.275 120.748 120.500 -0.045 0.000 2.091 52 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 52 R C 2.461 178.705 176.300 -0.092 0.000 1.136 52 R CA 1.466 57.531 56.100 -0.058 0.000 0.959 52 R CB -0.472 29.787 30.300 -0.069 0.000 0.856 52 R HN 0.364 nan 8.270 nan 0.000 0.437 53 R N 0.389 120.783 120.500 -0.176 0.000 2.070 53 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 53 R C 1.795 177.920 176.300 -0.292 0.000 1.137 53 R CA 1.796 57.718 56.100 -0.297 0.000 0.945 53 R CB -0.344 29.649 30.300 -0.511 0.000 0.845 53 R HN 0.301 nan 8.270 nan 0.000 0.430 54 Y N 0.460 120.740 120.300 -0.033 0.000 2.373 54 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 54 Y C 2.074 177.960 175.900 -0.023 0.000 1.129 54 Y CA 0.662 58.745 58.100 -0.029 0.000 1.226 54 Y CB 0.201 38.640 38.460 -0.035 0.000 1.000 54 Y HN 0.201 nan 8.280 nan 0.000 0.549 55 Q N 0.198 120.051 119.800 0.089 0.000 2.466 55 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 55 Q C 1.038 177.053 176.000 0.025 0.000 0.961 55 Q CA 0.640 56.475 55.803 0.053 0.000 0.953 55 Q CB 0.113 28.870 28.738 0.031 0.000 1.011 55 Q HN 0.483 nan 8.270 nan 0.000 0.516 56 K N -0.278 120.128 120.400 0.011 0.000 2.402 56 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 56 K C 0.375 176.977 176.600 0.003 0.000 1.077 56 K CA 0.033 56.317 56.287 -0.005 0.000 1.051 56 K CB 1.109 33.590 32.500 -0.032 0.000 0.907 56 K HN 0.044 nan 8.250 nan 0.000 0.554 57 S N -0.586 115.131 115.700 0.027 0.000 2.726 57 S HA 0.287 4.757 4.470 -0.000 0.000 0.308 57 S C 0.596 175.226 174.600 0.051 0.000 1.115 57 S CA -0.510 57.712 58.200 0.037 0.000 0.965 57 S CB 1.664 64.893 63.200 0.048 0.000 1.145 57 S HN 0.066 nan 8.310 nan 0.000 0.532 58 T N -2.494 112.083 114.554 0.039 0.000 3.091 58 T HA 0.265 4.615 4.350 -0.000 0.000 0.277 58 T C 0.065 174.779 174.700 0.023 0.000 0.996 58 T CA -0.310 61.808 62.100 0.029 0.000 0.897 58 T CB -0.744 68.134 68.868 0.017 0.000 1.109 58 T HN 0.842 nan 8.240 nan 0.000 0.534 59 E N 2.147 122.369 120.200 0.037 0.000 2.414 59 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 59 E C -0.221 176.381 176.600 0.003 0.000 1.000 59 E CA -0.589 55.827 56.400 0.026 0.000 0.914 59 E CB 0.538 30.270 29.700 0.053 0.000 0.948 59 E HN 0.381 nan 8.360 nan 0.000 0.444 60 L N 3.299 124.507 121.223 -0.025 0.000 2.483 60 L HA -0.052 4.288 4.340 -0.000 0.000 0.276 60 L C 0.968 177.799 176.870 -0.065 0.000 1.213 60 L CA 0.016 54.818 54.840 -0.064 0.000 0.843 60 L CB 0.251 42.253 42.059 -0.094 0.000 1.107 60 L HN 0.715 nan 8.230 nan 0.000 0.487 61 L N 3.319 124.482 121.223 -0.099 0.000 2.664 61 L HA 0.305 4.645 4.340 -0.000 0.000 0.233 61 L C 0.331 177.143 176.870 -0.096 0.000 1.113 61 L CA 0.034 54.800 54.840 -0.124 0.000 0.896 61 L CB 0.249 42.179 42.059 -0.215 0.000 1.163 61 L HN 0.458 nan 8.230 nan 0.000 0.497 62 I N 0.575 121.093 120.570 -0.086 0.000 2.353 62 I HA 0.203 4.373 4.170 -0.000 0.000 0.293 62 I C 0.399 176.506 176.117 -0.017 0.000 0.992 62 I CA -0.556 60.720 61.300 -0.040 0.000 1.268 62 I CB 1.142 39.118 38.000 -0.039 0.000 1.387 62 I HN 0.071 nan 8.210 nan 0.000 0.478 63 R N 5.569 126.080 120.500 0.019 0.000 2.538 63 R HA 0.015 4.355 4.340 -0.000 0.000 0.282 63 R C 0.960 177.297 176.300 0.061 0.000 1.009 63 R CA -0.042 56.075 56.100 0.029 0.000 1.063 63 R CB 0.587 30.907 30.300 0.033 0.000 0.945 63 R HN 0.600 nan 8.270 nan 0.000 0.414 64 K N 1.644 122.073 120.400 0.048 0.000 1.991 64 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 64 K C 1.961 178.623 176.600 0.103 0.000 1.049 64 K CA 1.334 57.666 56.287 0.076 0.000 0.932 64 K CB -0.264 32.263 32.500 0.044 0.000 0.717 64 K HN 0.339 nan 8.250 nan 0.000 0.441 65 L N 1.672 122.931 121.223 0.060 0.000 2.013 65 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 65 L C -1.133 175.760 176.870 0.038 0.000 1.073 65 L CA 1.943 56.807 54.840 0.040 0.000 0.753 65 L CB -1.178 40.895 42.059 0.023 0.000 0.890 65 L HN 0.043 nan 8.230 nan 0.000 0.432 66 P HA -0.232 nan 4.420 nan 0.000 0.214 66 P C 1.773 179.097 177.300 0.040 0.000 1.163 66 P CA 1.569 64.693 63.100 0.040 0.000 0.883 66 P CB -0.287 31.447 31.700 0.057 0.000 0.788 67 F N 0.385 120.317 119.950 -0.030 0.000 2.161 67 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 67 F C 2.437 178.197 175.800 -0.068 0.000 1.089 67 F CA 1.637 59.615 58.000 -0.038 0.000 1.282 67 F CB -0.630 38.353 39.000 -0.028 0.000 1.010 67 F HN -0.094 nan 8.300 nan 0.000 0.485 68 Q N 0.030 119.811 119.800 -0.032 0.000 2.079 68 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 68 Q C 2.420 178.272 176.000 -0.248 0.000 0.974 68 Q CA 1.447 57.160 55.803 -0.149 0.000 0.840 68 Q CB -0.108 28.602 28.738 -0.047 0.000 0.898 68 Q HN 0.390 nan 8.270 nan 0.000 0.430 69 R N -0.027 120.372 120.500 -0.167 0.000 2.073 69 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 69 R C 2.413 178.591 176.300 -0.204 0.000 1.134 69 R CA 1.335 57.344 56.100 -0.152 0.000 0.952 69 R CB -0.530 29.717 30.300 -0.089 0.000 0.850 69 R HN 0.263 nan 8.270 nan 0.000 0.433 70 L N 0.971 122.044 121.223 -0.250 0.000 2.013 70 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 70 L C 2.136 178.812 176.870 -0.323 0.000 1.073 70 L CA 1.670 56.347 54.840 -0.271 0.000 0.753 70 L CB -0.499 41.364 42.059 -0.327 0.000 0.890 70 L HN -0.065 nan 8.230 nan 0.000 0.432 71 V N -0.178 119.445 119.914 -0.486 0.000 2.287 71 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 71 V C 2.718 178.597 176.094 -0.358 0.000 1.053 71 V CA 2.260 64.287 62.300 -0.456 0.000 1.027 71 V CB -0.691 30.773 31.823 -0.598 0.000 0.646 71 V HN 0.461 nan 8.190 nan 0.000 0.447 72 R N -0.242 120.028 120.500 -0.383 0.000 2.096 72 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 72 R C 2.410 178.659 176.300 -0.085 0.000 1.127 72 R CA 1.699 57.658 56.100 -0.234 0.000 0.968 72 R CB -0.325 29.858 30.300 -0.194 0.000 0.861 72 R HN 0.698 nan 8.270 nan 0.000 0.440 73 E N 1.097 121.236 120.200 -0.101 0.000 2.051 73 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 73 E C 1.887 178.472 176.600 -0.025 0.000 0.991 73 E CA 1.230 57.598 56.400 -0.053 0.000 0.799 73 E CB -0.028 29.632 29.700 -0.067 0.000 0.748 73 E HN 0.296 nan 8.360 nan 0.000 0.449 74 I N 0.993 121.536 120.570 -0.045 0.000 2.202 74 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 74 I C 2.659 178.816 176.117 0.067 0.000 1.091 74 I CA 0.974 62.270 61.300 -0.007 0.000 1.368 74 I CB -0.395 37.580 38.000 -0.042 0.000 1.058 74 I HN 0.217 nan 8.210 nan 0.000 0.410 75 A N 0.280 123.160 122.820 0.098 0.000 1.908 75 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 75 A C 2.225 179.914 177.584 0.174 0.000 1.181 75 A CA 2.140 54.310 52.037 0.221 0.000 0.627 75 A CB -0.742 18.506 19.000 0.413 0.000 0.818 75 A HN 0.440 nan 8.150 nan 0.000 0.445 76 Q N 0.291 120.159 119.800 0.113 0.000 2.197 76 Q HA -0.204 4.136 4.340 -0.000 0.000 0.207 76 Q C 0.918 176.963 176.000 0.074 0.000 0.984 76 Q CA 2.196 58.043 55.803 0.075 0.000 0.869 76 Q CB -0.599 28.165 28.738 0.043 0.000 0.906 76 Q HN 0.640 nan 8.270 nan 0.000 0.426 77 D N -1.449 119.007 120.400 0.093 0.000 2.363 77 D HA -0.016 4.624 4.640 -0.000 0.000 0.226 77 D C 0.345 176.759 176.300 0.190 0.000 1.020 77 D CA 0.421 54.482 54.000 0.101 0.000 0.892 77 D CB 0.088 40.931 40.800 0.072 0.000 0.900 77 D HN 0.319 nan 8.370 nan 0.000 0.531 78 F N -0.094 119.863 119.950 0.012 0.000 2.778 78 F HA 0.362 4.889 4.527 -0.000 0.000 0.314 78 F C -0.237 175.567 175.800 0.007 0.000 1.073 78 F CA 0.207 58.212 58.000 0.008 0.000 1.218 78 F CB 0.807 39.813 39.000 0.010 0.000 1.037 78 F HN -0.401 nan 8.300 nan 0.000 0.594 79 K N 1.384 121.716 120.400 -0.113 0.000 2.606 79 K HA 0.202 4.522 4.320 -0.000 0.000 0.259 79 K C -0.728 175.825 176.600 -0.078 0.000 1.001 79 K CA -0.049 56.107 56.287 -0.219 0.000 0.881 79 K CB 1.042 33.327 32.500 -0.359 0.000 1.288 79 K HN 0.188 nan 8.250 nan 0.000 0.452 80 T N -0.117 114.399 114.554 -0.062 0.000 2.868 80 T HA 0.237 4.587 4.350 -0.000 0.000 0.292 80 T C 0.216 174.898 174.700 -0.031 0.000 1.028 80 T CA -0.218 61.867 62.100 -0.026 0.000 1.059 80 T CB 0.649 69.504 68.868 -0.022 0.000 0.991 80 T HN 0.615 nan 8.240 nan 0.000 0.531 81 D N 0.607 121.002 120.400 -0.009 0.000 3.357 81 D HA -0.164 4.476 4.640 -0.000 0.000 0.238 81 D C -1.225 175.065 176.300 -0.015 0.000 1.126 81 D CA 0.365 54.360 54.000 -0.008 0.000 0.984 81 D CB -0.902 39.885 40.800 -0.021 0.000 0.925 81 D HN 0.635 nan 8.370 nan 0.000 0.414 82 L N 2.451 123.684 121.223 0.017 0.000 2.455 82 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 82 L C 0.660 177.571 176.870 0.069 0.000 0.968 82 L CA -0.894 53.947 54.840 0.001 0.000 0.827 82 L CB 2.100 44.157 42.059 -0.003 0.000 1.317 82 L HN 0.080 nan 8.230 nan 0.000 0.407 83 R N 1.321 121.820 120.500 -0.001 0.000 2.782 83 R HA 0.727 5.067 4.340 -0.000 0.000 0.258 83 R C -1.604 174.703 176.300 0.012 0.000 1.055 83 R CA -0.568 55.579 56.100 0.079 0.000 1.065 83 R CB 1.724 32.039 30.300 0.025 0.000 1.172 83 R HN 0.249 nan 8.270 nan 0.000 0.510 84 F N 0.355 120.308 119.950 0.005 0.000 2.561 84 F HA 0.265 4.792 4.527 -0.000 0.000 0.313 84 F C -0.106 175.703 175.800 0.016 0.000 1.126 84 F CA -0.718 57.289 58.000 0.012 0.000 0.918 84 F CB 2.141 41.150 39.000 0.016 0.000 1.199 84 F HN 0.235 nan 8.300 nan 0.000 0.444 85 Q N 1.270 121.154 119.800 0.141 0.000 2.364 85 Q HA 0.136 4.476 4.340 -0.000 0.000 0.267 85 Q C 1.214 177.301 176.000 0.145 0.000 0.999 85 Q CA 0.364 56.228 55.803 0.103 0.000 0.886 85 Q CB 1.189 29.962 28.738 0.058 0.000 1.243 85 Q HN 0.881 nan 8.270 nan 0.000 0.415 86 S N 0.597 116.360 115.700 0.104 0.000 2.383 86 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 86 S C 1.821 176.479 174.600 0.097 0.000 1.030 86 S CA 1.649 59.907 58.200 0.096 0.000 1.002 86 S CB -0.324 62.915 63.200 0.065 0.000 0.829 86 S HN 0.704 nan 8.310 nan 0.000 0.467 87 S N 2.033 117.784 115.700 0.085 0.000 2.453 87 S HA 0.314 4.784 4.470 -0.000 0.000 0.231 87 S C 1.982 176.644 174.600 0.103 0.000 1.005 87 S CA 0.477 58.723 58.200 0.077 0.000 0.949 87 S CB -0.672 62.561 63.200 0.054 0.000 0.774 87 S HN 0.769 nan 8.310 nan 0.000 0.510 88 A N 2.109 125.015 122.820 0.142 0.000 1.858 88 A HA 0.050 4.370 4.320 -0.000 0.000 0.216 88 A C 2.390 180.112 177.584 0.231 0.000 1.190 88 A CA 1.711 53.864 52.037 0.193 0.000 0.617 88 A CB -1.285 17.870 19.000 0.259 0.000 0.827 88 A HN 0.424 nan 8.150 nan 0.000 0.443 89 V N 0.139 120.197 119.914 0.240 0.000 2.324 89 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 89 V C 2.675 178.886 176.094 0.194 0.000 1.060 89 V CA 2.131 64.539 62.300 0.179 0.000 1.042 89 V CB -0.756 31.117 31.823 0.083 0.000 0.650 89 V HN 0.503 nan 8.190 nan 0.000 0.450 90 M N -0.360 119.316 119.600 0.127 0.000 2.229 90 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 90 M C 2.366 178.699 176.300 0.055 0.000 1.063 90 M CA 1.935 57.277 55.300 0.069 0.000 1.114 90 M CB -1.588 31.040 32.600 0.047 0.000 1.387 90 M HN 0.414 nan 8.290 nan 0.000 0.420 91 A N 0.633 123.504 122.820 0.085 0.000 1.845 91 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 91 A C 2.314 179.947 177.584 0.082 0.000 1.195 91 A CA 1.422 53.501 52.037 0.071 0.000 0.616 91 A CB -1.047 18.002 19.000 0.082 0.000 0.832 91 A HN 0.453 nan 8.150 nan 0.000 0.443 92 L N -0.864 120.447 121.223 0.147 0.000 2.081 92 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 92 L C 2.925 179.893 176.870 0.162 0.000 1.080 92 L CA 1.965 56.927 54.840 0.204 0.000 0.754 92 L CB -0.448 41.792 42.059 0.301 0.000 0.893 92 L HN 0.581 nan 8.230 nan 0.000 0.433 93 Q N -0.523 119.274 119.800 -0.005 0.000 2.083 93 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 93 Q C 2.164 178.012 176.000 -0.254 0.000 0.969 93 Q CA 1.054 56.550 55.803 -0.513 0.000 0.838 93 Q CB 0.200 28.502 28.738 -0.727 0.000 0.900 93 Q HN 0.417 nan 8.270 nan 0.000 0.436 94 E N 0.308 120.442 120.200 -0.111 0.000 2.058 94 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 94 E C 1.859 178.446 176.600 -0.022 0.000 0.997 94 E CA 1.265 57.630 56.400 -0.059 0.000 0.801 94 E CB -0.311 29.376 29.700 -0.020 0.000 0.746 94 E HN 0.427 nan 8.360 nan 0.000 0.450 95 A N 1.080 123.904 122.820 0.008 0.000 1.902 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 95 A C 2.521 180.145 177.584 0.068 0.000 1.181 95 A CA 1.834 53.894 52.037 0.038 0.000 0.623 95 A CB -0.519 18.504 19.000 0.039 0.000 0.818 95 A HN 0.183 nan 8.150 nan 0.000 0.443 96 S N -0.311 115.424 115.700 0.057 0.000 2.368 96 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 96 S C 1.868 176.535 174.600 0.112 0.000 1.030 96 S CA 1.590 59.859 58.200 0.115 0.000 0.999 96 S CB -0.273 63.019 63.200 0.154 0.000 0.844 96 S HN 0.705 nan 8.310 nan 0.000 0.459 97 E N 0.994 121.193 120.200 -0.001 0.000 2.072 97 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 97 E C 2.369 178.987 176.600 0.030 0.000 0.982 97 E CA 0.768 57.166 56.400 -0.004 0.000 0.803 97 E CB -0.217 29.439 29.700 -0.074 0.000 0.755 97 E HN 0.485 nan 8.360 nan 0.000 0.453 98 A N 0.868 123.712 122.820 0.039 0.000 1.972 98 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 98 A C 2.005 179.629 177.584 0.066 0.000 1.169 98 A CA 1.339 53.403 52.037 0.045 0.000 0.635 98 A CB -0.658 18.369 19.000 0.045 0.000 0.810 98 A HN 0.423 nan 8.150 nan 0.000 0.446 99 Y N 0.416 120.703 120.300 -0.021 0.000 2.163 99 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 99 Y C 1.895 177.756 175.900 -0.065 0.000 1.136 99 Y CA 1.763 59.842 58.100 -0.035 0.000 1.147 99 Y CB -0.378 38.064 38.460 -0.029 0.000 0.987 99 Y HN 0.193 nan 8.280 nan 0.000 0.509 100 L N -0.953 120.138 121.223 -0.220 0.000 2.046 100 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 100 L C 2.411 179.129 176.870 -0.255 0.000 1.077 100 L CA 1.183 55.795 54.840 -0.380 0.000 0.747 100 L CB -0.840 41.167 42.059 -0.086 0.000 0.896 100 L HN 0.132 nan 8.230 nan 0.000 0.432 101 V N 0.236 120.136 119.914 -0.022 0.000 2.287 101 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 101 V C 2.759 178.859 176.094 0.011 0.000 1.053 101 V CA 2.007 64.358 62.300 0.086 0.000 1.027 101 V CB -0.912 30.942 31.823 0.052 0.000 0.646 101 V HN 0.504 nan 8.190 nan 0.000 0.447 102 A N -0.475 122.298 122.820 -0.077 0.000 1.930 102 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 102 A C 2.141 179.633 177.584 -0.154 0.000 1.175 102 A CA 1.930 53.917 52.037 -0.083 0.000 0.627 102 A CB -0.538 18.422 19.000 -0.067 0.000 0.815 102 A HN 0.460 nan 8.150 nan 0.000 0.443 103 L N -1.292 119.724 121.223 -0.345 0.000 2.046 103 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 103 L C 2.155 178.843 176.870 -0.304 0.000 1.077 103 L CA 1.805 56.386 54.840 -0.430 0.000 0.747 103 L CB -0.712 40.886 42.059 -0.770 0.000 0.896 103 L HN 0.410 nan 8.230 nan 0.000 0.432 104 F N 0.046 119.910 119.950 -0.144 0.000 2.216 104 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 104 F C 2.358 178.119 175.800 -0.064 0.000 1.085 104 F CA 1.265 59.212 58.000 -0.089 0.000 1.326 104 F CB -0.174 38.780 39.000 -0.077 0.000 1.027 104 F HN 0.195 nan 8.300 nan 0.000 0.497 105 E N 0.157 120.419 120.200 0.103 0.000 2.077 105 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 105 E C 1.662 178.278 176.600 0.026 0.000 0.989 105 E CA 1.433 57.867 56.400 0.055 0.000 0.800 105 E CB -0.174 29.541 29.700 0.025 0.000 0.746 105 E HN 0.374 nan 8.360 nan 0.000 0.452 106 D N 0.114 120.507 120.400 -0.011 0.000 2.097 106 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 106 D C 2.044 178.340 176.300 -0.006 0.000 0.984 106 D CA 1.302 55.288 54.000 -0.023 0.000 0.826 106 D CB -0.533 40.233 40.800 -0.057 0.000 0.973 106 D HN 0.073 nan 8.370 nan 0.000 0.460 107 T N 0.944 115.496 114.554 -0.003 0.000 2.720 107 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 107 T C 1.731 176.469 174.700 0.063 0.000 1.037 107 T CA 1.520 63.638 62.100 0.029 0.000 1.144 107 T CB -0.384 68.517 68.868 0.055 0.000 0.864 107 T HN 0.087 nan 8.240 nan 0.000 0.444 108 N N 0.762 119.512 118.700 0.082 0.000 2.166 108 N HA -0.000 4.740 4.740 -0.000 0.000 0.186 108 N C 1.696 177.237 175.510 0.052 0.000 1.019 108 N CA 0.949 54.040 53.050 0.068 0.000 0.856 108 N CB -0.436 38.089 38.487 0.063 0.000 0.993 108 N HN 0.344 nan 8.380 nan 0.000 0.426 109 L N -0.631 120.618 121.223 0.043 0.000 2.093 109 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 109 L C 2.250 179.161 176.870 0.068 0.000 1.085 109 L CA 0.749 55.616 54.840 0.045 0.000 0.755 109 L CB -0.345 41.728 42.059 0.022 0.000 0.904 109 L HN 0.352 nan 8.230 nan 0.000 0.435 110 C N -0.653 118.678 119.300 0.051 0.000 2.446 110 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 110 C C 3.106 178.161 174.990 0.108 0.000 1.275 110 C CA 0.551 59.611 59.018 0.070 0.000 1.727 110 C CB -0.991 26.765 27.740 0.028 0.000 2.010 110 C HN 0.617 nan 8.230 nan 0.000 0.486 111 A N 0.918 123.783 122.820 0.074 0.000 1.865 111 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 111 A C 1.997 179.619 177.584 0.063 0.000 1.191 111 A CA 1.870 53.944 52.037 0.062 0.000 0.623 111 A CB -0.718 18.312 19.000 0.050 0.000 0.826 111 A HN 0.587 nan 8.150 nan 0.000 0.444 112 I N -1.233 119.375 120.570 0.064 0.000 2.335 112 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 112 I C 2.434 178.590 176.117 0.065 0.000 1.129 112 I CA 1.800 63.131 61.300 0.052 0.000 1.402 112 I CB -0.484 37.545 38.000 0.049 0.000 1.069 112 I HN 0.565 nan 8.210 nan 0.000 0.424 113 H N 1.236 120.310 119.070 0.007 0.000 2.456 113 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 113 H C 1.713 177.044 175.328 0.006 0.000 1.079 113 H CA 1.365 57.416 56.048 0.006 0.000 1.322 113 H CB 0.148 29.914 29.762 0.005 0.000 1.388 113 H HN 0.307 nan 8.280 nan 0.000 0.538 114 A N 0.242 123.059 122.820 -0.004 0.000 2.532 114 A HA 0.212 4.532 4.320 -0.000 0.000 0.273 114 A C 0.370 177.927 177.584 -0.044 0.000 1.342 114 A CA -0.125 51.885 52.037 -0.045 0.000 0.929 114 A CB -0.140 18.875 19.000 0.024 0.000 1.051 114 A HN 0.380 nan 8.150 nan 0.000 0.521 115 K N -0.629 119.738 120.400 -0.055 0.000 3.130 115 K HA -0.189 4.131 4.320 -0.000 0.000 0.282 115 K C -0.070 176.522 176.600 -0.013 0.000 1.145 115 K CA 1.137 57.403 56.287 -0.036 0.000 0.831 115 K CB -1.653 30.822 32.500 -0.041 0.000 1.226 115 K HN 0.754 nan 8.250 nan 0.000 0.478 116 R N -0.728 119.772 120.500 -0.001 0.000 2.856 116 R HA 0.558 4.898 4.340 -0.000 0.000 0.258 116 R C 1.159 177.466 176.300 0.011 0.000 1.066 116 R CA -0.668 55.436 56.100 0.007 0.000 1.045 116 R CB 1.350 31.657 30.300 0.013 0.000 1.178 116 R HN -0.092 nan 8.270 nan 0.000 0.499 117 V N 0.005 119.925 119.914 0.010 0.000 3.398 117 V HA 0.089 4.209 4.120 -0.000 0.000 0.298 117 V C -0.336 175.763 176.094 0.008 0.000 1.496 117 V CA 0.424 62.729 62.300 0.009 0.000 1.044 117 V CB 1.469 33.294 31.823 0.004 0.000 0.880 117 V HN 0.745 nan 8.190 nan 0.000 0.443 118 T N 4.012 118.573 114.554 0.011 0.000 2.772 118 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 118 T C 0.027 174.741 174.700 0.023 0.000 0.994 118 T CA -0.123 61.984 62.100 0.011 0.000 0.951 118 T CB 1.275 70.149 68.868 0.010 0.000 0.933 118 T HN 0.343 nan 8.240 nan 0.000 0.447 119 I N 1.395 121.982 120.570 0.029 0.000 2.696 119 I HA 0.580 4.750 4.170 -0.000 0.000 0.284 119 I C -0.218 175.930 176.117 0.053 0.000 1.129 119 I CA -0.394 60.939 61.300 0.054 0.000 1.410 119 I CB 0.443 38.498 38.000 0.091 0.000 1.399 119 I HN 0.491 nan 8.210 nan 0.000 0.579 120 M N 4.048 123.682 119.600 0.056 0.000 2.618 120 M HA 0.366 4.846 4.480 -0.000 0.000 0.281 120 M C -2.126 174.203 176.300 0.048 0.000 1.267 120 M CA -1.365 53.963 55.300 0.047 0.000 0.845 120 M CB 2.189 34.810 32.600 0.034 0.000 1.732 120 M HN 0.225 nan 8.290 nan 0.000 0.461 121 P HA -0.233 nan 4.420 nan 0.000 0.216 121 P C 0.763 178.077 177.300 0.023 0.000 1.154 121 P CA 1.807 64.926 63.100 0.032 0.000 0.865 121 P CB -0.115 31.601 31.700 0.027 0.000 0.789 122 K N -0.907 119.507 120.400 0.023 0.000 2.160 122 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 122 K C 1.401 178.013 176.600 0.020 0.000 1.047 122 K CA 1.904 58.203 56.287 0.020 0.000 0.930 122 K CB -0.911 31.603 32.500 0.023 0.000 0.720 122 K HN 0.119 nan 8.250 nan 0.000 0.450 123 D N 1.410 121.826 120.400 0.027 0.000 2.091 123 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 123 D C 2.158 178.463 176.300 0.008 0.000 0.980 123 D CA 1.158 55.174 54.000 0.026 0.000 0.831 123 D CB -0.206 40.620 40.800 0.043 0.000 0.987 123 D HN 0.259 nan 8.370 nan 0.000 0.460 124 I N 1.157 121.731 120.570 0.005 0.000 2.208 124 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 124 I C 2.467 178.565 176.117 -0.031 0.000 1.097 124 I CA 1.202 62.482 61.300 -0.034 0.000 1.363 124 I CB -0.286 37.688 38.000 -0.044 0.000 1.051 124 I HN 0.001 nan 8.210 nan 0.000 0.413 125 Q N 0.147 119.941 119.800 -0.011 0.000 2.084 125 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 125 Q C 2.287 178.282 176.000 -0.009 0.000 0.978 125 Q CA 1.414 57.212 55.803 -0.007 0.000 0.844 125 Q CB -0.279 28.460 28.738 0.001 0.000 0.898 125 Q HN 0.405 nan 8.270 nan 0.000 0.426 126 L N 0.600 121.819 121.223 -0.007 0.000 2.093 126 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 126 L C 2.146 179.002 176.870 -0.022 0.000 1.085 126 L CA 1.831 56.664 54.840 -0.011 0.000 0.755 126 L CB -0.674 41.382 42.059 -0.006 0.000 0.904 126 L HN 0.116 nan 8.230 nan 0.000 0.435 127 A N -0.177 122.626 122.820 -0.028 0.000 1.877 127 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 127 A C 2.395 179.960 177.584 -0.032 0.000 1.186 127 A CA 1.730 53.743 52.037 -0.039 0.000 0.620 127 A CB -0.525 18.440 19.000 -0.058 0.000 0.822 127 A HN 0.506 nan 8.150 nan 0.000 0.443 128 R N -1.084 119.400 120.500 -0.027 0.000 2.115 128 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 128 R C 2.435 178.733 176.300 -0.003 0.000 1.100 128 R CA 1.186 57.282 56.100 -0.007 0.000 0.980 128 R CB -0.289 30.013 30.300 0.003 0.000 0.875 128 R HN 0.584 nan 8.270 nan 0.000 0.445 129 R N 1.206 121.701 120.500 -0.008 0.000 2.066 129 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 129 R C 2.173 178.467 176.300 -0.010 0.000 1.131 129 R CA 1.258 57.353 56.100 -0.008 0.000 0.955 129 R CB -0.132 30.164 30.300 -0.008 0.000 0.851 129 R HN 0.129 nan 8.270 nan 0.000 0.432 130 I N 0.262 120.822 120.570 -0.016 0.000 2.315 130 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 130 I C 2.324 178.433 176.117 -0.014 0.000 1.117 130 I CA 1.048 62.336 61.300 -0.019 0.000 1.404 130 I CB -0.220 37.761 38.000 -0.031 0.000 1.071 130 I HN 0.184 nan 8.210 nan 0.000 0.419 131 R N 0.707 121.201 120.500 -0.010 0.000 2.200 131 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 131 R C 1.595 177.897 176.300 0.004 0.000 1.127 131 R CA 1.049 57.149 56.100 -0.000 0.000 0.989 131 R CB -0.243 30.064 30.300 0.012 0.000 0.869 131 R HN 0.579 nan 8.270 nan 0.000 0.459 132 G N 0.041 108.841 108.800 0.001 0.000 2.176 132 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.232 132 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.232 132 G C 0.568 175.469 174.900 0.002 0.000 0.986 132 G CA 0.339 45.439 45.100 -0.000 0.000 0.643 132 G HN 0.418 nan 8.290 nan 0.000 0.522 133 E N -0.560 119.646 120.200 0.010 0.000 2.204 133 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 133 E C 1.475 178.078 176.600 0.004 0.000 0.989 133 E CA 0.950 57.358 56.400 0.014 0.000 0.824 133 E CB 0.123 29.848 29.700 0.042 0.000 0.756 133 E HN 0.482 nan 8.360 nan 0.000 0.477 134 R N -0.445 120.056 120.500 0.002 0.000 2.854 134 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 134 R C -0.976 175.322 176.300 -0.004 0.000 0.994 134 R CA -0.242 55.857 56.100 -0.002 0.000 0.945 134 R CB 1.132 31.432 30.300 0.000 0.000 1.194 134 R HN -0.037 nan 8.270 nan 0.000 0.476 135 A N 0.000 122.817 122.820 -0.005 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 135 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486