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 2p4e_1_P DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.733 174.700 0.055 0.000 1.109 61 T CA 0.000 62.120 62.100 0.034 0.000 1.349 61 T CB 0.000 68.881 68.868 0.022 0.000 0.612 62 A N 3.567 126.421 122.820 0.058 0.000 2.371 62 A HA 0.764 5.084 4.320 -0.000 0.000 0.257 62 A C 0.776 178.414 177.584 0.091 0.000 1.089 62 A CA 0.062 52.155 52.037 0.093 0.000 0.794 62 A CB 0.232 19.277 19.000 0.075 0.000 1.029 62 A HN 1.101 nan 8.150 nan 0.000 0.488 63 T N -1.113 113.526 114.554 0.141 0.000 2.932 63 T HA 0.675 5.025 4.350 -0.000 0.000 0.289 63 T C -0.719 173.999 174.700 0.031 0.000 1.039 63 T CA -0.499 61.625 62.100 0.041 0.000 1.024 63 T CB 1.225 70.086 68.868 -0.013 0.000 1.090 63 T HN 0.654 nan 8.240 nan 0.000 0.496 64 F N 1.230 120.976 119.950 -0.340 0.000 2.508 64 F HA 0.693 5.220 4.527 -0.000 0.000 0.325 64 F C -0.969 174.508 175.800 -0.538 0.000 1.090 64 F CA -1.014 56.823 58.000 -0.271 0.000 0.945 64 F CB 1.470 40.396 39.000 -0.123 0.000 1.156 64 F HN 0.815 nan 8.300 nan 0.000 0.463 65 H N 3.612 122.203 119.070 -0.798 0.000 2.865 65 H HA 0.611 5.167 4.556 -0.000 0.000 0.362 65 H C -1.000 173.856 175.328 -0.786 0.000 1.114 65 H CA -1.027 54.652 56.048 -0.615 0.000 1.208 65 H CB 1.684 31.289 29.762 -0.261 0.000 1.727 65 H HN 0.660 nan 8.280 nan 0.000 0.534 66 R N 1.088 121.332 120.500 -0.427 0.000 2.836 66 R HA 0.658 4.998 4.340 -0.000 0.000 0.269 66 R C -1.006 175.252 176.300 -0.070 0.000 1.010 66 R CA -0.887 55.082 56.100 -0.217 0.000 0.930 66 R CB 1.013 31.219 30.300 -0.156 0.000 1.218 66 R HN 0.582 nan 8.270 nan 0.000 0.473 67 C N 1.518 120.817 119.300 -0.002 0.000 2.596 67 C HA 0.239 4.699 4.460 -0.000 0.000 0.414 67 C C 1.952 176.951 174.990 0.014 0.000 1.396 67 C CA 0.623 59.666 59.018 0.041 0.000 1.698 67 C CB -0.349 27.462 27.740 0.119 0.000 2.572 67 C HN 0.889 nan 8.230 nan 0.000 0.604 68 A N 4.895 127.712 122.820 -0.005 0.000 2.066 68 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 68 A C 1.194 178.733 177.584 -0.076 0.000 1.157 68 A CA 0.939 52.956 52.037 -0.035 0.000 0.670 68 A CB -0.148 18.828 19.000 -0.039 0.000 0.804 68 A HN 0.894 nan 8.150 nan 0.000 0.453 69 K N 0.963 121.298 120.400 -0.109 0.000 2.183 69 K HA 0.133 4.453 4.320 -0.000 0.000 0.272 69 K C -0.232 176.277 176.600 -0.152 0.000 1.113 69 K CA -0.068 56.055 56.287 -0.274 0.000 0.949 69 K CB 0.660 32.766 32.500 -0.656 0.000 1.365 69 K HN 0.298 nan 8.250 nan 0.000 0.420 70 D N 3.141 123.477 120.400 -0.107 0.000 2.123 70 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 70 D C -0.912 175.405 176.300 0.028 0.000 0.992 70 D CA 1.227 55.216 54.000 -0.019 0.000 0.833 70 D CB -0.126 40.664 40.800 -0.017 0.000 0.954 70 D HN 0.362 nan 8.370 nan 0.000 0.455 71 P HA -0.061 nan 4.420 nan 0.000 0.228 71 P C 0.339 177.860 177.300 0.369 0.000 1.151 71 P CA 0.677 63.849 63.100 0.119 0.000 0.770 71 P CB -0.019 31.720 31.700 0.065 0.000 0.786 72 W N -0.238 121.119 121.300 0.094 0.000 3.211 72 W HA 0.231 4.891 4.660 0.000 0.000 0.292 72 W C 0.772 177.324 176.519 0.054 0.000 1.268 72 W CA -0.594 56.827 57.345 0.127 0.000 1.702 72 W CB -0.790 28.773 29.460 0.171 0.000 1.092 72 W HN -0.100 nan 8.180 nan 0.000 0.643 73 R N 1.143 121.787 120.500 0.240 0.000 2.641 73 R HA 0.319 4.659 4.340 -0.000 0.000 0.269 73 R C -0.056 176.297 176.300 0.088 0.000 1.074 73 R CA 0.061 56.239 56.100 0.131 0.000 1.133 73 R CB 0.497 30.857 30.300 0.100 0.000 1.029 73 R HN -0.143 nan 8.270 nan 0.000 0.488 74 L N 4.056 125.296 121.223 0.029 0.000 2.556 74 L HA 0.315 4.655 4.340 -0.000 0.000 0.243 74 L C -2.137 174.694 176.870 -0.065 0.000 1.331 74 L CA -2.032 52.802 54.840 -0.010 0.000 0.927 74 L CB 1.251 43.289 42.059 -0.035 0.000 1.219 74 L HN 0.364 nan 8.230 nan 0.000 0.490 75 P HA 0.160 nan 4.420 nan 0.000 0.270 75 P C 0.913 178.158 177.300 -0.092 0.000 1.223 75 P CA 0.672 63.736 63.100 -0.060 0.000 0.785 75 P CB 1.297 33.033 31.700 0.061 0.000 0.923 76 G N 0.140 108.852 108.800 -0.146 0.000 2.213 76 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.226 76 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.226 76 G C -0.012 174.839 174.900 -0.081 0.000 0.992 76 G CA 0.135 45.231 45.100 -0.006 0.000 0.632 76 G HN 0.737 nan 8.290 nan 0.000 0.511 77 T N 0.553 114.902 114.554 -0.341 0.000 2.848 77 T HA 0.652 5.002 4.350 -0.000 0.000 0.285 77 T C -1.339 173.080 174.700 -0.469 0.000 0.995 77 T CA -0.291 61.679 62.100 -0.216 0.000 0.970 77 T CB 1.704 70.524 68.868 -0.079 0.000 0.976 77 T HN 0.281 nan 8.240 nan 0.000 0.441 78 Y N 0.691 121.059 120.300 0.113 0.000 2.425 78 Y HA 0.527 5.077 4.550 -0.000 0.000 0.344 78 Y C -0.154 175.793 175.900 0.079 0.000 0.969 78 Y CA -1.233 56.936 58.100 0.115 0.000 1.052 78 Y CB 1.518 40.045 38.460 0.112 0.000 1.215 78 Y HN 0.309 nan 8.280 nan 0.000 0.451 79 V N 4.692 124.723 119.914 0.195 0.000 2.368 79 V HA 0.209 4.329 4.120 -0.000 0.000 0.266 79 V C -0.286 175.772 176.094 -0.060 0.000 1.045 79 V CA -0.707 61.638 62.300 0.075 0.000 0.899 79 V CB 0.647 32.473 31.823 0.004 0.000 1.006 79 V HN 0.537 nan 8.190 nan 0.000 0.470 80 V N 6.670 126.415 119.914 -0.282 0.000 2.385 80 V HA 0.285 4.405 4.120 -0.000 0.000 0.269 80 V C 0.125 175.954 176.094 -0.443 0.000 1.043 80 V CA -0.410 61.605 62.300 -0.476 0.000 0.906 80 V CB 1.413 32.624 31.823 -1.019 0.000 0.995 80 V HN 0.588 nan 8.190 nan 0.000 0.467 81 V N 7.095 126.732 119.914 -0.463 0.000 2.370 81 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 81 V C 0.171 176.056 176.094 -0.349 0.000 1.029 81 V CA -0.394 61.590 62.300 -0.527 0.000 0.870 81 V CB 1.337 32.525 31.823 -1.058 0.000 0.984 81 V HN 0.624 nan 8.190 nan 0.000 0.451 82 L N 3.600 124.726 121.223 -0.160 0.000 2.387 82 L HA 0.527 4.866 4.340 -0.000 0.000 0.266 82 L C 0.537 177.404 176.870 -0.006 0.000 1.059 82 L CA -0.983 53.842 54.840 -0.024 0.000 0.801 82 L CB 1.004 43.102 42.059 0.065 0.000 1.223 82 L HN 0.515 nan 8.230 nan 0.000 0.456 83 K N 0.708 121.146 120.400 0.063 0.000 2.414 83 K HA -0.053 4.267 4.320 -0.000 0.000 0.272 83 K C 1.000 177.635 176.600 0.058 0.000 0.993 83 K CA 0.064 56.394 56.287 0.072 0.000 0.964 83 K CB 0.632 33.193 32.500 0.102 0.000 0.925 83 K HN 0.534 nan 8.250 nan 0.000 0.487 84 E N 2.263 122.496 120.200 0.055 0.000 2.108 84 E HA -0.305 4.045 4.350 -0.000 0.000 0.203 84 E C 0.438 177.065 176.600 0.044 0.000 1.022 84 E CA 1.859 58.286 56.400 0.045 0.000 0.823 84 E CB 0.183 29.911 29.700 0.047 0.000 0.744 84 E HN 0.521 nan 8.360 nan 0.000 0.456 85 E N -0.155 120.076 120.200 0.052 0.000 2.465 85 E HA 0.043 4.392 4.350 -0.000 0.000 0.191 85 E C -0.348 176.282 176.600 0.050 0.000 1.053 85 E CA -0.111 56.321 56.400 0.053 0.000 0.869 85 E CB 0.564 30.297 29.700 0.055 0.000 0.977 85 E HN 0.076 nan 8.360 nan 0.000 0.483 86 T N 1.326 115.900 114.554 0.033 0.000 2.902 86 T HA -0.073 4.277 4.350 -0.000 0.000 0.301 86 T C -0.007 174.697 174.700 0.006 0.000 1.012 86 T CA 0.092 62.180 62.100 -0.020 0.000 1.151 86 T CB 0.449 69.287 68.868 -0.051 0.000 0.946 86 T HN 0.178 nan 8.240 nan 0.000 0.542 87 H N 2.607 121.624 119.070 -0.088 0.000 2.505 87 H HA 0.133 4.689 4.556 -0.000 0.000 0.351 87 H C 1.078 176.364 175.328 -0.069 0.000 1.151 87 H CA -0.933 55.079 56.048 -0.059 0.000 1.339 87 H CB 0.959 30.682 29.762 -0.064 0.000 1.483 87 H HN 0.510 nan 8.280 nan 0.000 0.558 88 L N 3.523 124.398 121.223 -0.581 0.000 2.064 88 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 88 L C 2.180 178.978 176.870 -0.120 0.000 1.077 88 L CA 2.016 56.635 54.840 -0.367 0.000 0.766 88 L CB -0.899 40.791 42.059 -0.615 0.000 0.890 88 L HN 0.555 nan 8.230 nan 0.000 0.435 89 S N -1.045 114.733 115.700 0.131 0.000 2.382 89 S HA -0.211 4.258 4.470 -0.000 0.000 0.228 89 S C 1.803 176.423 174.600 0.033 0.000 1.027 89 S CA 1.469 59.735 58.200 0.110 0.000 0.991 89 S CB -0.219 63.077 63.200 0.159 0.000 0.823 89 S HN 0.635 nan 8.310 nan 0.000 0.469 90 Q N 0.590 120.404 119.800 0.024 0.000 2.123 90 Q HA -0.008 4.332 4.340 -0.000 0.000 0.199 90 Q C 2.402 178.370 176.000 -0.052 0.000 0.966 90 Q CA 1.377 57.130 55.803 -0.084 0.000 0.845 90 Q CB -0.224 28.333 28.738 -0.301 0.000 0.907 90 Q HN 0.396 nan 8.270 nan 0.000 0.439 91 S N 1.267 116.954 115.700 -0.022 0.000 2.370 91 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 91 S C 1.728 176.327 174.600 -0.003 0.000 1.033 91 S CA 1.417 59.659 58.200 0.069 0.000 1.011 91 S CB -0.183 63.079 63.200 0.104 0.000 0.852 91 S HN 0.376 nan 8.310 nan 0.000 0.457 92 E N 0.810 120.973 120.200 -0.061 0.000 2.072 92 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 92 E C 2.407 178.928 176.600 -0.132 0.000 0.985 92 E CA 0.729 57.055 56.400 -0.123 0.000 0.801 92 E CB -0.102 29.535 29.700 -0.104 0.000 0.750 92 E HN 0.367 nan 8.360 nan 0.000 0.452 93 R N 0.226 120.686 120.500 -0.068 0.000 2.096 93 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 93 R C 2.417 178.693 176.300 -0.040 0.000 1.127 93 R CA 1.626 57.700 56.100 -0.044 0.000 0.968 93 R CB -0.303 29.996 30.300 -0.002 0.000 0.861 93 R HN 0.113 nan 8.270 nan 0.000 0.440 94 T N 0.800 115.353 114.554 -0.001 0.000 2.746 94 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 94 T C 1.941 176.560 174.700 -0.136 0.000 1.039 94 T CA 1.405 63.538 62.100 0.054 0.000 1.142 94 T CB -0.243 68.772 68.868 0.244 0.000 0.866 94 T HN 0.379 nan 8.240 nan 0.000 0.444 95 A N 2.118 124.632 122.820 -0.510 0.000 1.877 95 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 95 A C 2.396 179.728 177.584 -0.420 0.000 1.186 95 A CA 1.165 52.606 52.037 -0.994 0.000 0.620 95 A CB -0.337 17.922 19.000 -1.234 0.000 0.822 95 A HN 0.213 nan 8.150 nan 0.000 0.443 96 R N -0.523 119.824 120.500 -0.254 0.000 2.115 96 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 96 R C 2.232 178.481 176.300 -0.085 0.000 1.111 96 R CA 1.310 57.326 56.100 -0.139 0.000 0.976 96 R CB -0.856 29.384 30.300 -0.100 0.000 0.870 96 R HN 0.671 nan 8.270 nan 0.000 0.445 97 R N 0.824 121.283 120.500 -0.068 0.000 2.073 97 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 97 R C 2.205 178.497 176.300 -0.014 0.000 1.134 97 R CA 1.295 57.380 56.100 -0.024 0.000 0.952 97 R CB -0.405 29.896 30.300 0.002 0.000 0.850 97 R HN 0.084 nan 8.270 nan 0.000 0.433 98 L N 1.671 122.887 121.223 -0.011 0.000 1.990 98 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 98 L C 2.170 179.042 176.870 0.003 0.000 1.072 98 L CA 1.919 56.771 54.840 0.020 0.000 0.755 98 L CB -0.662 41.453 42.059 0.093 0.000 0.889 98 L HN 0.281 nan 8.230 nan 0.000 0.432 99 Q N -0.918 118.870 119.800 -0.021 0.000 2.124 99 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 99 Q C 2.196 178.199 176.000 0.007 0.000 0.977 99 Q CA 1.673 57.473 55.803 -0.005 0.000 0.850 99 Q CB -0.349 28.373 28.738 -0.027 0.000 0.901 99 Q HN 0.726 nan 8.270 nan 0.000 0.429 100 A N 0.985 123.803 122.820 -0.004 0.000 1.897 100 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 100 A C 1.974 179.566 177.584 0.013 0.000 1.181 100 A CA 1.170 53.209 52.037 0.003 0.000 0.620 100 A CB -0.386 18.610 19.000 -0.005 0.000 0.821 100 A HN 0.310 nan 8.150 nan 0.000 0.443 101 Q N -0.531 119.274 119.800 0.009 0.000 2.124 101 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 101 Q C 2.398 178.411 176.000 0.022 0.000 0.977 101 Q CA 1.292 57.101 55.803 0.010 0.000 0.850 101 Q CB -0.377 28.361 28.738 -0.001 0.000 0.901 101 Q HN 0.685 nan 8.270 nan 0.000 0.429 102 A N 1.177 124.011 122.820 0.023 0.000 1.877 102 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 102 A C 2.319 179.981 177.584 0.131 0.000 1.186 102 A CA 1.596 53.667 52.037 0.056 0.000 0.620 102 A CB -0.845 18.181 19.000 0.043 0.000 0.822 102 A HN 0.397 nan 8.150 nan 0.000 0.443 103 A N -0.198 122.674 122.820 0.086 0.000 1.902 103 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 103 A C 2.164 179.788 177.584 0.066 0.000 1.181 103 A CA 2.122 54.204 52.037 0.075 0.000 0.623 103 A CB -0.478 18.547 19.000 0.042 0.000 0.818 103 A HN 0.500 nan 8.150 nan 0.000 0.443 104 R N -0.002 120.531 120.500 0.055 0.000 2.139 104 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 104 R C 1.856 178.195 176.300 0.065 0.000 1.145 104 R CA 1.824 57.952 56.100 0.045 0.000 0.976 104 R CB -0.319 30.001 30.300 0.033 0.000 0.866 104 R HN 0.524 nan 8.270 nan 0.000 0.449 105 R N -1.482 119.088 120.500 0.116 0.000 2.317 105 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 105 R C 0.536 176.933 176.300 0.162 0.000 0.914 105 R CA 0.567 56.772 56.100 0.174 0.000 1.060 105 R CB 0.677 31.127 30.300 0.249 0.000 1.015 105 R HN 0.466 nan 8.270 nan 0.000 0.498 106 G N 0.154 109.008 108.800 0.089 0.000 2.131 106 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.223 106 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.223 106 G C -0.457 174.360 174.900 -0.139 0.000 0.990 106 G CA -0.413 44.656 45.100 -0.051 0.000 0.671 106 G HN 0.282 nan 8.290 nan 0.000 0.521 107 Y N -0.285 120.020 120.300 0.007 0.000 2.352 107 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 107 Y C 0.657 176.567 175.900 0.017 0.000 0.992 107 Y CA -1.234 56.874 58.100 0.013 0.000 1.100 107 Y CB 1.467 39.935 38.460 0.013 0.000 1.192 107 Y HN 0.074 nan 8.280 nan 0.000 0.458 108 L N 3.960 125.276 121.223 0.155 0.000 2.397 108 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 108 L C 0.197 177.145 176.870 0.130 0.000 1.148 108 L CA 0.419 55.324 54.840 0.108 0.000 0.825 108 L CB 0.756 42.859 42.059 0.073 0.000 1.117 108 L HN 0.898 nan 8.230 nan 0.000 0.456 109 T N 1.641 116.252 114.554 0.097 0.000 2.883 109 T HA 0.550 4.899 4.350 -0.000 0.000 0.301 109 T C -0.746 173.998 174.700 0.073 0.000 1.158 109 T CA -0.957 61.200 62.100 0.096 0.000 1.007 109 T CB 2.583 71.505 68.868 0.090 0.000 1.186 109 T HN 0.526 nan 8.240 nan 0.000 0.499 110 K N 1.562 122.012 120.400 0.084 0.000 2.471 110 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 110 K C -1.015 175.635 176.600 0.083 0.000 0.938 110 K CA -1.005 55.321 56.287 0.065 0.000 0.796 110 K CB 1.168 33.704 32.500 0.060 0.000 1.161 110 K HN 0.549 nan 8.250 nan 0.000 0.425 111 I N 7.048 127.648 120.570 0.049 0.000 2.322 111 I HA 0.055 4.225 4.170 -0.000 0.000 0.292 111 I C 1.057 177.208 176.117 0.057 0.000 1.060 111 I CA 0.126 61.461 61.300 0.058 0.000 1.309 111 I CB 0.558 38.533 38.000 -0.041 0.000 1.415 111 I HN 0.769 nan 8.210 nan 0.000 0.492 112 L N 5.516 126.800 121.223 0.102 0.000 2.270 112 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 112 L C 0.361 177.285 176.870 0.091 0.000 1.104 112 L CA 0.565 55.455 54.840 0.083 0.000 0.804 112 L CB -0.199 41.914 42.059 0.090 0.000 0.937 112 L HN 0.660 nan 8.230 nan 0.000 0.450 113 H N -1.969 117.059 119.070 -0.069 0.000 3.081 113 H HA 0.405 4.961 4.556 -0.000 0.000 0.322 113 H C -1.608 173.599 175.328 -0.201 0.000 1.266 113 H CA -0.713 55.208 56.048 -0.212 0.000 1.279 113 H CB 1.381 30.893 29.762 -0.417 0.000 1.954 113 H HN -0.301 nan 8.280 nan 0.000 0.530 114 V N 4.945 124.496 119.914 -0.605 0.000 2.417 114 V HA 0.371 4.491 4.120 -0.000 0.000 0.291 114 V C -0.463 175.376 176.094 -0.424 0.000 1.024 114 V CA -0.542 61.584 62.300 -0.290 0.000 0.861 114 V CB 0.863 32.586 31.823 -0.166 0.000 0.985 114 V HN 0.536 nan 8.190 nan 0.000 0.436 115 F N 4.248 124.271 119.950 0.122 0.000 2.394 115 F HA 0.688 5.214 4.527 -0.000 0.000 0.340 115 F C 0.500 176.412 175.800 0.186 0.000 1.105 115 F CA -0.046 58.063 58.000 0.181 0.000 1.124 115 F CB 1.009 40.112 39.000 0.171 0.000 1.145 115 F HN 0.801 nan 8.300 nan 0.000 0.505 116 H N -0.752 118.427 119.070 0.181 0.000 3.094 116 H HA 0.650 5.205 4.556 -0.000 0.000 0.346 116 H C 0.048 175.421 175.328 0.075 0.000 1.238 116 H CA -0.753 55.343 56.048 0.079 0.000 1.209 116 H CB 1.670 31.414 29.762 -0.030 0.000 1.911 116 H HN 0.685 nan 8.280 nan 0.000 0.540 117 G N 0.697 109.477 108.800 -0.033 0.000 2.541 117 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 117 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 117 G C 0.258 175.146 174.900 -0.021 0.000 1.026 117 G CA 0.288 45.336 45.100 -0.086 0.000 0.687 117 G HN 0.556 nan 8.290 nan 0.000 0.492 118 L N -0.301 120.924 121.223 0.003 0.000 2.675 118 L HA 0.583 4.923 4.340 -0.000 0.000 0.178 118 L C 0.677 177.547 176.870 0.001 0.000 1.135 118 L CA 0.281 55.121 54.840 0.001 0.000 0.855 118 L CB 0.196 42.250 42.059 -0.007 0.000 1.235 118 L HN 0.075 nan 8.230 nan 0.000 0.499 119 L N 1.244 122.465 121.223 -0.004 0.000 2.365 119 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 119 L C -2.542 174.352 176.870 0.039 0.000 1.000 119 L CA -1.809 53.015 54.840 -0.028 0.000 0.819 119 L CB 2.147 44.125 42.059 -0.134 0.000 1.284 119 L HN -0.136 nan 8.230 nan 0.000 0.418 120 P HA 0.504 nan 4.420 nan 0.000 0.282 120 P C -0.224 177.134 177.300 0.096 0.000 1.249 120 P CA 0.080 63.240 63.100 0.100 0.000 0.806 120 P CB 2.014 33.749 31.700 0.058 0.000 0.984 121 G N 1.418 110.356 108.800 0.231 0.000 2.356 121 G HA2 0.408 4.368 3.960 -0.000 0.000 0.266 121 G HA3 0.408 4.368 3.960 -0.000 0.000 0.266 121 G C -1.789 173.428 174.900 0.528 0.000 1.312 121 G CA -0.598 44.645 45.100 0.238 0.000 0.922 121 G HN 0.578 nan 8.290 nan 0.000 0.480 122 F N -2.016 118.144 119.950 0.350 0.000 2.713 122 F HA 0.848 5.374 4.527 -0.000 0.000 0.311 122 F C -1.449 174.583 175.800 0.386 0.000 1.141 122 F CA -1.444 56.753 58.000 0.329 0.000 0.939 122 F CB 1.622 40.698 39.000 0.127 0.000 1.325 122 F HN 0.707 nan 8.300 nan 0.000 0.453 123 L N 2.659 124.185 121.223 0.505 0.000 2.296 123 L HA 0.856 5.196 4.340 -0.000 0.000 0.286 123 L C -1.394 175.693 176.870 0.360 0.000 1.023 123 L CA -0.768 54.301 54.840 0.381 0.000 0.812 123 L CB 1.513 43.755 42.059 0.305 0.000 1.223 123 L HN 0.793 nan 8.230 nan 0.000 0.421 124 V N 5.701 125.814 119.914 0.332 0.000 2.709 124 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 124 V C -0.843 175.404 176.094 0.255 0.000 1.062 124 V CA -0.761 61.731 62.300 0.320 0.000 0.901 124 V CB 1.963 34.040 31.823 0.422 0.000 1.003 124 V HN 0.864 nan 8.190 nan 0.000 0.425 125 K N 8.091 128.606 120.400 0.192 0.000 2.264 125 K HA 0.756 5.076 4.320 -0.000 0.000 0.277 125 K C -0.686 176.020 176.600 0.177 0.000 1.067 125 K CA -0.478 55.904 56.287 0.159 0.000 0.900 125 K CB 0.774 33.338 32.500 0.106 0.000 1.124 125 K HN 0.862 nan 8.250 nan 0.000 0.469 126 M N 0.440 120.174 119.600 0.224 0.000 2.732 126 M HA 0.243 4.723 4.480 -0.000 0.000 0.272 126 M C -0.969 175.474 176.300 0.239 0.000 1.203 126 M CA -0.916 54.505 55.300 0.201 0.000 0.841 126 M CB 1.522 34.211 32.600 0.149 0.000 1.685 126 M HN 0.295 nan 8.290 nan 0.000 0.492 127 S N 0.331 116.139 115.700 0.179 0.000 2.562 127 S HA 0.409 4.878 4.470 -0.000 0.000 0.281 127 S C 1.222 175.852 174.600 0.051 0.000 1.333 127 S CA 0.420 58.720 58.200 0.168 0.000 1.052 127 S CB 0.850 64.198 63.200 0.248 0.000 0.884 127 S HN 0.979 nan 8.310 nan 0.000 0.506 128 G N 3.053 111.912 108.800 0.098 0.000 2.479 128 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 128 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 128 G C 0.854 175.628 174.900 -0.210 0.000 1.115 128 G CA 0.754 45.804 45.100 -0.083 0.000 0.757 128 G HN 0.814 nan 8.290 nan 0.000 0.560 129 D N 0.510 120.830 120.400 -0.134 0.000 2.228 129 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 129 D C 2.163 178.268 176.300 -0.324 0.000 0.988 129 D CA 0.574 54.466 54.000 -0.180 0.000 0.864 129 D CB -0.148 40.600 40.800 -0.087 0.000 0.928 129 D HN 0.362 nan 8.370 nan 0.000 0.469 130 L N 0.014 120.992 121.223 -0.408 0.000 2.612 130 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 130 L C 1.984 178.651 176.870 -0.338 0.000 1.140 130 L CA -0.138 54.463 54.840 -0.398 0.000 0.896 130 L CB 0.031 41.853 42.059 -0.394 0.000 1.065 130 L HN 0.007 nan 8.230 nan 0.000 0.447 131 L N -0.451 120.528 121.223 -0.406 0.000 2.056 131 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 131 L C 2.575 179.255 176.870 -0.317 0.000 1.078 131 L CA 1.147 55.702 54.840 -0.475 0.000 0.749 131 L CB -0.272 41.341 42.059 -0.743 0.000 0.901 131 L HN 0.315 nan 8.230 nan 0.000 0.433 132 E N -0.073 119.977 120.200 -0.250 0.000 2.110 132 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 132 E C 2.119 178.643 176.600 -0.127 0.000 0.988 132 E CA 1.010 57.312 56.400 -0.164 0.000 0.804 132 E CB -0.259 29.366 29.700 -0.125 0.000 0.745 132 E HN 0.293 nan 8.360 nan 0.000 0.458 133 L N 1.183 122.324 121.223 -0.138 0.000 1.989 133 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 133 L C 2.286 179.109 176.870 -0.079 0.000 1.071 133 L CA 2.251 57.030 54.840 -0.102 0.000 0.749 133 L CB -0.725 41.264 42.059 -0.116 0.000 0.890 133 L HN 0.040 nan 8.230 nan 0.000 0.431 134 A N -0.686 122.072 122.820 -0.104 0.000 1.933 134 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 134 A C 2.229 179.787 177.584 -0.043 0.000 1.175 134 A CA 1.892 53.895 52.037 -0.058 0.000 0.628 134 A CB -0.972 17.973 19.000 -0.092 0.000 0.814 134 A HN 0.524 nan 8.150 nan 0.000 0.444 135 L N -1.332 119.847 121.223 -0.073 0.000 2.362 135 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 135 L C 2.081 178.940 176.870 -0.019 0.000 1.134 135 L CA 1.152 55.970 54.840 -0.037 0.000 0.807 135 L CB -0.204 41.828 42.059 -0.044 0.000 0.927 135 L HN 0.311 nan 8.230 nan 0.000 0.447 136 K N -0.374 120.010 120.400 -0.027 0.000 2.393 136 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 136 K C 0.399 176.991 176.600 -0.013 0.000 1.026 136 K CA -0.153 56.121 56.287 -0.021 0.000 1.064 136 K CB 0.273 32.757 32.500 -0.028 0.000 0.833 136 K HN 0.164 nan 8.250 nan 0.000 0.521 137 L N 3.119 124.345 121.223 0.004 0.000 2.483 137 L HA 0.075 4.415 4.340 -0.000 0.000 0.276 137 L C -1.896 174.974 176.870 -0.000 0.000 1.213 137 L CA -1.784 53.071 54.840 0.024 0.000 0.843 137 L CB -0.174 41.936 42.059 0.085 0.000 1.107 137 L HN -0.025 nan 8.230 nan 0.000 0.487 138 P HA 0.002 nan 4.420 nan 0.000 0.267 138 P C -0.399 176.805 177.300 -0.160 0.000 1.200 138 P CA 0.199 63.160 63.100 -0.232 0.000 0.772 138 P CB 0.416 31.907 31.700 -0.348 0.000 0.855 139 H N -2.669 116.428 119.070 0.046 0.000 4.123 139 H HA -0.152 4.404 4.556 -0.000 0.000 0.146 139 H C 0.204 175.553 175.328 0.036 0.000 0.800 139 H CA 0.580 56.657 56.048 0.048 0.000 1.256 139 H CB -2.195 27.605 29.762 0.063 0.000 0.848 139 H HN 0.121 nan 8.280 nan 0.000 0.462 140 V N 2.003 121.977 119.914 0.100 0.000 2.599 140 V HA -0.031 4.089 4.120 -0.000 0.000 0.300 140 V C 1.388 177.510 176.094 0.047 0.000 1.034 140 V CA 1.347 63.676 62.300 0.049 0.000 1.115 140 V CB 1.248 33.087 31.823 0.027 0.000 0.934 140 V HN 0.365 nan 8.190 nan 0.000 0.485 141 D N 2.758 123.167 120.400 0.014 0.000 2.652 141 D HA 0.126 4.766 4.640 -0.000 0.000 0.261 141 D C 0.061 176.500 176.300 0.231 0.000 1.024 141 D CA 0.940 55.000 54.000 0.099 0.000 0.958 141 D CB 0.512 41.355 40.800 0.073 0.000 1.113 141 D HN 0.638 nan 8.370 nan 0.000 0.471 142 Y N -1.749 118.593 120.300 0.070 0.000 2.725 142 Y HA 0.605 5.155 4.550 -0.000 0.000 0.333 142 Y C -1.293 174.674 175.900 0.111 0.000 1.242 142 Y CA -1.417 56.759 58.100 0.127 0.000 1.059 142 Y CB 0.999 39.597 38.460 0.230 0.000 1.306 142 Y HN -0.246 nan 8.280 nan 0.000 0.454 143 I N 1.490 122.277 120.570 0.362 0.000 2.498 143 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 143 I C -1.155 175.255 176.117 0.488 0.000 1.032 143 I CA -0.694 60.789 61.300 0.304 0.000 1.073 143 I CB 2.244 40.392 38.000 0.246 0.000 1.251 143 I HN 0.739 nan 8.210 nan 0.000 0.426 144 E N 5.938 126.361 120.200 0.372 0.000 2.199 144 E HA 0.223 4.573 4.350 -0.000 0.000 0.265 144 E C -0.773 176.015 176.600 0.313 0.000 0.882 144 E CA -0.625 55.945 56.400 0.282 0.000 0.759 144 E CB 1.734 31.557 29.700 0.205 0.000 1.148 144 E HN 0.587 nan 8.360 nan 0.000 0.412 145 E N 3.634 124.012 120.200 0.296 0.000 2.384 145 E HA -0.050 4.300 4.350 -0.000 0.000 0.266 145 E C -0.483 176.118 176.600 0.001 0.000 1.012 145 E CA -0.364 56.132 56.400 0.160 0.000 0.901 145 E CB 0.697 30.520 29.700 0.205 0.000 0.967 145 E HN 0.463 nan 8.360 nan 0.000 0.435 146 D N 1.540 121.881 120.400 -0.097 0.000 2.400 146 D HA 0.061 4.701 4.640 -0.000 0.000 0.238 146 D C -0.785 175.492 176.300 -0.039 0.000 1.157 146 D CA 0.438 54.404 54.000 -0.058 0.000 0.889 146 D CB 0.757 41.511 40.800 -0.075 0.000 1.199 146 D HN 0.425 nan 8.370 nan 0.000 0.436 147 S N 0.042 115.721 115.700 -0.034 0.000 2.638 147 S HA 0.584 5.054 4.470 -0.000 0.000 0.274 147 S C -0.761 173.776 174.600 -0.106 0.000 1.157 147 S CA -0.990 57.201 58.200 -0.015 0.000 0.826 147 S CB 1.160 64.394 63.200 0.057 0.000 1.139 147 S HN 0.220 nan 8.310 nan 0.000 0.474 148 S N 0.608 116.208 115.700 -0.166 0.000 2.584 148 S HA 0.686 5.156 4.470 -0.000 0.000 0.273 148 S C 0.125 174.299 174.600 -0.711 0.000 1.311 148 S CA -0.405 57.496 58.200 -0.499 0.000 1.034 148 S CB 0.926 63.718 63.200 -0.681 0.000 0.939 148 S HN 1.314 nan 8.310 nan 0.000 0.513 149 V N 0.010 119.425 119.914 -0.831 0.000 2.960 149 V HA 0.868 4.987 4.120 -0.000 0.000 0.315 149 V C -1.378 174.122 176.094 -0.991 0.000 1.087 149 V CA -0.972 60.889 62.300 -0.732 0.000 0.982 149 V CB 1.257 32.880 31.823 -0.335 0.000 1.039 149 V HN 0.690 nan 8.190 nan 0.000 0.437 150 F N 0.777 120.561 119.950 -0.277 0.000 2.578 150 F HA 0.828 5.355 4.527 -0.000 0.000 0.311 150 F C 0.630 176.344 175.800 -0.144 0.000 1.094 150 F CA -0.469 57.395 58.000 -0.227 0.000 0.923 150 F CB 1.908 40.730 39.000 -0.296 0.000 1.230 150 F HN 0.932 nan 8.300 nan 0.000 0.450 151 A N 2.975 125.841 122.820 0.077 0.000 2.565 151 A HA 0.375 4.695 4.320 -0.000 0.000 0.237 151 A C -0.028 177.581 177.584 0.042 0.000 1.053 151 A CA -0.089 51.969 52.037 0.035 0.000 0.755 151 A CB 0.112 19.127 19.000 0.026 0.000 0.980 151 A HN 0.650 nan 8.150 nan 0.000 0.506 152 Q N 0.000 119.813 119.800 0.022 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 152 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 152 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481