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 3a6n_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLMREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEACE SYLVGLFEDT NLCVIHAKRV TIMPKDIQLA RRIRGER 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.299 177.300 -0.002 0.000 1.155 38 P CA 0.000 63.102 63.100 0.004 0.000 0.800 38 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 39 H N 2.112 121.128 119.070 -0.091 0.000 2.610 39 H HA 0.582 5.137 4.556 -0.001 0.000 0.336 39 H C -0.478 174.743 175.328 -0.179 0.000 1.087 39 H CA 0.228 56.185 56.048 -0.152 0.000 1.405 39 H CB 1.434 31.081 29.762 -0.193 0.000 1.460 39 H HN 0.143 nan 8.280 nan 0.000 0.538 40 R N 4.687 124.906 120.500 -0.468 0.000 2.522 40 R HA 0.156 4.496 4.340 -0.001 0.000 0.283 40 R C -1.431 174.664 176.300 -0.341 0.000 1.074 40 R CA -0.681 55.273 56.100 -0.243 0.000 0.925 40 R CB 1.088 31.313 30.300 -0.125 0.000 1.205 40 R HN 0.453 nan 8.270 nan 0.000 0.436 41 Y N 2.546 122.843 120.300 -0.005 0.000 2.346 41 Y HA 0.254 4.804 4.550 -0.001 0.000 0.330 41 Y C 0.882 176.771 175.900 -0.019 0.000 1.178 41 Y CA 0.022 58.127 58.100 0.008 0.000 1.331 41 Y CB 0.746 39.250 38.460 0.073 0.000 1.253 41 Y HN 0.276 nan 8.280 nan 0.000 0.529 42 R N 4.347 124.946 120.500 0.165 0.000 2.594 42 R HA 0.171 4.510 4.340 -0.001 0.000 0.272 42 R C -2.347 173.999 176.300 0.076 0.000 1.074 42 R CA -1.739 54.409 56.100 0.079 0.000 1.105 42 R CB -0.282 30.050 30.300 0.053 0.000 1.008 42 R HN 0.423 nan 8.270 nan 0.000 0.472 43 P HA -0.105 nan 4.420 nan 0.000 0.261 43 P C 0.548 177.861 177.300 0.022 0.000 1.183 43 P CA 0.870 63.990 63.100 0.032 0.000 0.761 43 P CB 0.774 32.486 31.700 0.020 0.000 0.785 44 G N 2.873 111.681 108.800 0.014 0.000 2.284 44 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 44 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 44 G C 1.158 176.050 174.900 -0.012 0.000 1.009 44 G CA 0.390 45.490 45.100 0.000 0.000 0.625 44 G HN 0.455 nan 8.290 nan 0.000 0.501 45 T N 0.916 115.465 114.554 -0.008 0.000 2.821 45 T HA 0.040 4.390 4.350 -0.001 0.000 0.267 45 T C 2.468 177.094 174.700 -0.122 0.000 1.046 45 T CA 1.902 63.972 62.100 -0.051 0.000 1.139 45 T CB -0.069 68.788 68.868 -0.018 0.000 0.871 45 T HN 0.319 nan 8.240 nan 0.000 0.454 46 V N 1.453 121.305 119.914 -0.103 0.000 2.488 46 V HA 0.012 4.131 4.120 -0.001 0.000 0.246 46 V C 2.835 178.893 176.094 -0.061 0.000 1.046 46 V CA 1.199 63.428 62.300 -0.118 0.000 1.053 46 V CB -1.104 30.685 31.823 -0.057 0.000 0.679 46 V HN 0.467 nan 8.190 nan 0.000 0.458 47 A N 0.331 123.131 122.820 -0.033 0.000 1.883 47 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 47 A C 2.225 179.796 177.584 -0.021 0.000 1.186 47 A CA 1.957 53.983 52.037 -0.018 0.000 0.624 47 A CB -0.613 18.377 19.000 -0.017 0.000 0.822 47 A HN 0.486 nan 8.150 nan 0.000 0.444 48 L N -1.409 119.793 121.223 -0.034 0.000 2.083 48 L HA -0.187 4.152 4.340 -0.001 0.000 0.209 48 L C 2.806 179.649 176.870 -0.045 0.000 1.083 48 L CA 1.765 56.585 54.840 -0.034 0.000 0.752 48 L CB -0.401 41.636 42.059 -0.037 0.000 0.899 48 L HN 0.431 nan 8.230 nan 0.000 0.433 49 R N 0.226 120.683 120.500 -0.072 0.000 2.081 49 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 49 R C 2.183 178.433 176.300 -0.083 0.000 1.131 49 R CA 1.549 57.592 56.100 -0.095 0.000 0.960 49 R CB -0.032 30.182 30.300 -0.144 0.000 0.856 49 R HN 0.417 nan 8.270 nan 0.000 0.436 50 E N 0.119 120.296 120.200 -0.038 0.000 2.106 50 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 50 E C 2.068 178.715 176.600 0.079 0.000 0.984 50 E CA 1.301 57.712 56.400 0.019 0.000 0.806 50 E CB -0.132 29.672 29.700 0.173 0.000 0.750 50 E HN 0.407 nan 8.360 nan 0.000 0.458 51 I N 1.155 121.760 120.570 0.058 0.000 2.163 51 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 51 I C 2.555 178.685 176.117 0.022 0.000 1.085 51 I CA 1.294 62.628 61.300 0.056 0.000 1.347 51 I CB -0.255 37.754 38.000 0.016 0.000 1.044 51 I HN 0.067 nan 8.210 nan 0.000 0.408 52 R N -0.060 120.426 120.500 -0.023 0.000 2.092 52 R HA -0.139 4.201 4.340 -0.001 0.000 0.231 52 R C 2.421 178.675 176.300 -0.077 0.000 1.119 52 R CA 0.890 56.965 56.100 -0.042 0.000 0.970 52 R CB -0.371 29.897 30.300 -0.053 0.000 0.864 52 R HN 0.385 nan 8.270 nan 0.000 0.440 53 R N 0.342 120.753 120.500 -0.148 0.000 2.057 53 R HA -0.132 4.207 4.340 -0.001 0.000 0.229 53 R C 1.777 177.915 176.300 -0.270 0.000 1.136 53 R CA 1.517 57.455 56.100 -0.271 0.000 0.952 53 R CB -0.238 29.777 30.300 -0.475 0.000 0.848 53 R HN 0.180 nan 8.270 nan 0.000 0.430 54 Y N 1.107 121.389 120.300 -0.030 0.000 2.421 54 Y HA -0.069 4.480 4.550 -0.001 0.000 0.292 54 Y C 2.259 178.146 175.900 -0.021 0.000 1.136 54 Y CA 0.995 59.080 58.100 -0.026 0.000 1.255 54 Y CB -0.092 38.349 38.460 -0.032 0.000 0.991 54 Y HN 0.209 nan 8.280 nan 0.000 0.552 55 Q N -0.383 119.473 119.800 0.093 0.000 2.432 55 Q HA -0.094 4.246 4.340 -0.001 0.000 0.205 55 Q C 1.884 177.900 176.000 0.025 0.000 0.945 55 Q CA 0.620 56.456 55.803 0.055 0.000 0.924 55 Q CB 0.120 28.878 28.738 0.034 0.000 1.016 55 Q HN 0.432 nan 8.270 nan 0.000 0.503 56 K N 0.743 121.145 120.400 0.002 0.000 2.242 56 K HA -0.005 4.315 4.320 -0.001 0.000 0.200 56 K C 1.042 177.638 176.600 -0.007 0.000 1.050 56 K CA 0.443 56.721 56.287 -0.014 0.000 0.981 56 K CB 0.424 32.899 32.500 -0.041 0.000 0.795 56 K HN 0.108 nan 8.250 nan 0.000 0.477 57 S N -0.888 114.813 115.700 0.001 0.000 2.661 57 S HA 0.103 4.573 4.470 -0.001 0.000 0.265 57 S C 0.802 175.426 174.600 0.039 0.000 1.225 57 S CA 0.066 58.276 58.200 0.016 0.000 0.986 57 S CB 1.430 64.643 63.200 0.021 0.000 1.008 57 S HN 0.270 nan 8.310 nan 0.000 0.565 58 T N -3.429 111.146 114.554 0.035 0.000 3.130 58 T HA 0.257 4.606 4.350 -0.001 0.000 0.288 58 T C -0.353 174.362 174.700 0.026 0.000 0.936 58 T CA -0.281 61.837 62.100 0.029 0.000 0.897 58 T CB -0.468 68.409 68.868 0.015 0.000 1.178 58 T HN 0.682 nan 8.240 nan 0.000 0.543 59 E N 2.167 122.388 120.200 0.035 0.000 2.438 59 E HA 0.421 4.770 4.350 -0.001 0.000 0.261 59 E C -0.072 176.536 176.600 0.014 0.000 1.103 59 E CA -0.520 55.894 56.400 0.024 0.000 0.959 59 E CB 0.186 29.908 29.700 0.037 0.000 0.958 59 E HN 0.403 nan 8.360 nan 0.000 0.447 60 L N 1.640 122.854 121.223 -0.015 0.000 2.461 60 L HA 0.022 4.361 4.340 -0.001 0.000 0.272 60 L C 0.918 177.768 176.870 -0.033 0.000 1.197 60 L CA -0.015 54.797 54.840 -0.048 0.000 0.836 60 L CB 0.182 42.186 42.059 -0.091 0.000 1.105 60 L HN 0.563 nan 8.230 nan 0.000 0.477 61 L N 3.397 124.589 121.223 -0.051 0.000 2.556 61 L HA 0.272 4.611 4.340 -0.001 0.000 0.226 61 L C 0.442 177.280 176.870 -0.054 0.000 1.089 61 L CA 0.083 54.886 54.840 -0.063 0.000 0.864 61 L CB 0.207 42.192 42.059 -0.122 0.000 1.067 61 L HN 0.473 nan 8.230 nan 0.000 0.477 62 I N 0.336 120.876 120.570 -0.051 0.000 2.385 62 I HA 0.187 4.356 4.170 -0.001 0.000 0.294 62 I C 0.344 176.456 176.117 -0.008 0.000 0.988 62 I CA -0.649 60.643 61.300 -0.014 0.000 1.265 62 I CB 1.236 39.242 38.000 0.011 0.000 1.388 62 I HN 0.012 nan 8.210 nan 0.000 0.480 63 R N 4.754 125.269 120.500 0.026 0.000 2.522 63 R HA 0.039 4.379 4.340 -0.001 0.000 0.284 63 R C 1.015 177.351 176.300 0.060 0.000 1.032 63 R CA -0.016 56.103 56.100 0.032 0.000 1.049 63 R CB 0.464 30.786 30.300 0.037 0.000 0.956 63 R HN 0.523 nan 8.270 nan 0.000 0.422 64 K N 1.765 122.190 120.400 0.040 0.000 2.001 64 K HA -0.240 4.079 4.320 -0.001 0.000 0.214 64 K C 1.815 178.485 176.600 0.117 0.000 1.050 64 K CA 1.455 57.782 56.287 0.067 0.000 0.934 64 K CB -0.295 32.224 32.500 0.032 0.000 0.718 64 K HN 0.349 nan 8.250 nan 0.000 0.443 65 L N 1.679 122.944 121.223 0.071 0.000 1.990 65 L HA -0.130 4.210 4.340 -0.001 0.000 0.213 65 L C -1.133 175.770 176.870 0.054 0.000 1.072 65 L CA 1.946 56.819 54.840 0.054 0.000 0.755 65 L CB -1.181 40.898 42.059 0.033 0.000 0.889 65 L HN 0.032 nan 8.230 nan 0.000 0.432 66 P HA -0.226 nan 4.420 nan 0.000 0.215 66 P C 1.710 179.037 177.300 0.045 0.000 1.157 66 P CA 1.593 64.721 63.100 0.046 0.000 0.874 66 P CB -0.269 31.466 31.700 0.059 0.000 0.790 67 F N 0.759 120.691 119.950 -0.030 0.000 2.046 67 F HA -0.257 4.269 4.527 -0.001 0.000 0.297 67 F C 2.552 178.309 175.800 -0.072 0.000 1.123 67 F CA 1.885 59.860 58.000 -0.042 0.000 1.199 67 F CB -1.037 37.941 39.000 -0.037 0.000 0.972 67 F HN -0.171 nan 8.300 nan 0.000 0.474 68 Q N 0.425 120.246 119.800 0.035 0.000 2.133 68 Q HA -0.290 4.050 4.340 -0.001 0.000 0.208 68 Q C 2.447 178.326 176.000 -0.202 0.000 0.991 68 Q CA 2.404 58.148 55.803 -0.099 0.000 0.867 68 Q CB -0.376 28.363 28.738 0.002 0.000 0.911 68 Q HN 0.449 nan 8.270 nan 0.000 0.417 69 R N -0.628 119.794 120.500 -0.129 0.000 2.070 69 R HA -0.173 4.167 4.340 -0.001 0.000 0.233 69 R C 2.280 178.480 176.300 -0.167 0.000 1.137 69 R CA 1.555 57.587 56.100 -0.113 0.000 0.945 69 R CB -0.445 29.817 30.300 -0.063 0.000 0.845 69 R HN 0.405 nan 8.270 nan 0.000 0.430 70 L N 0.885 121.974 121.223 -0.223 0.000 2.012 70 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 70 L C 2.393 179.078 176.870 -0.308 0.000 1.073 70 L CA 1.877 56.569 54.840 -0.247 0.000 0.748 70 L CB -0.442 41.450 42.059 -0.278 0.000 0.891 70 L HN 0.304 nan 8.230 nan 0.000 0.431 71 M N -0.698 118.602 119.600 -0.499 0.000 2.082 71 M HA -0.302 4.178 4.480 -0.001 0.000 0.258 71 M C 2.478 178.612 176.300 -0.277 0.000 1.071 71 M CA 2.079 57.094 55.300 -0.475 0.000 1.103 71 M CB -0.263 31.927 32.600 -0.683 0.000 1.307 71 M HN 0.238 nan 8.290 nan 0.000 0.409 72 R N -0.119 120.217 120.500 -0.273 0.000 2.105 72 R HA -0.193 4.147 4.340 -0.001 0.000 0.239 72 R C 2.259 178.547 176.300 -0.021 0.000 1.135 72 R CA 1.902 57.956 56.100 -0.076 0.000 0.967 72 R CB -0.531 29.739 30.300 -0.050 0.000 0.861 72 R HN 0.616 nan 8.270 nan 0.000 0.442 73 E N 1.085 121.238 120.200 -0.079 0.000 2.051 73 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 73 E C 1.952 178.497 176.600 -0.091 0.000 0.991 73 E CA 1.171 57.526 56.400 -0.075 0.000 0.799 73 E CB -0.003 29.644 29.700 -0.088 0.000 0.748 73 E HN 0.294 nan 8.360 nan 0.000 0.449 74 I N 1.059 121.572 120.570 -0.094 0.000 2.179 74 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 74 I C 2.654 178.725 176.117 -0.076 0.000 1.088 74 I CA 1.047 62.287 61.300 -0.100 0.000 1.357 74 I CB -0.368 37.619 38.000 -0.022 0.000 1.051 74 I HN 0.169 nan 8.210 nan 0.000 0.409 75 A N 0.067 122.944 122.820 0.096 0.000 1.978 75 A HA -0.298 4.022 4.320 -0.001 0.000 0.220 75 A C 2.211 179.868 177.584 0.123 0.000 1.170 75 A CA 1.858 54.054 52.037 0.265 0.000 0.636 75 A CB -0.622 18.643 19.000 0.442 0.000 0.810 75 A HN 0.423 nan 8.150 nan 0.000 0.448 76 Q N 0.229 120.044 119.800 0.026 0.000 2.364 76 Q HA -0.132 4.208 4.340 -0.001 0.000 0.209 76 Q C 0.656 176.592 176.000 -0.105 0.000 0.977 76 Q CA 1.626 57.420 55.803 -0.016 0.000 0.885 76 Q CB -0.258 28.468 28.738 -0.021 0.000 0.941 76 Q HN 0.630 nan 8.270 nan 0.000 0.464 77 D N -1.370 118.864 120.400 -0.276 0.000 2.340 77 D HA -0.003 4.637 4.640 -0.001 0.000 0.220 77 D C 0.286 176.320 176.300 -0.444 0.000 1.039 77 D CA 0.318 54.074 54.000 -0.407 0.000 0.866 77 D CB 0.213 40.664 40.800 -0.581 0.000 0.913 77 D HN 0.292 nan 8.370 nan 0.000 0.523 78 F N 0.587 120.541 119.950 0.006 0.000 2.653 78 F HA 0.310 4.836 4.527 -0.001 0.000 0.288 78 F C 0.903 176.700 175.800 -0.005 0.000 1.121 78 F CA 0.073 58.074 58.000 0.001 0.000 1.384 78 F CB 0.689 39.693 39.000 0.006 0.000 1.115 78 F HN -0.325 nan 8.300 nan 0.000 0.599 79 K N 0.277 120.764 120.400 0.144 0.000 2.579 79 K HA 0.253 4.573 4.320 -0.001 0.000 0.257 79 K C -0.733 175.889 176.600 0.037 0.000 0.950 79 K CA -0.315 56.015 56.287 0.071 0.000 0.862 79 K CB 1.409 33.944 32.500 0.058 0.000 1.317 79 K HN 0.059 nan 8.250 nan 0.000 0.436 80 T N 0.105 114.667 114.554 0.015 0.000 2.899 80 T HA 0.218 4.568 4.350 -0.001 0.000 0.284 80 T C 0.309 175.010 174.700 0.001 0.000 1.004 80 T CA 0.121 62.225 62.100 0.006 0.000 1.043 80 T CB 0.960 69.827 68.868 -0.001 0.000 1.013 80 T HN 0.749 nan 8.240 nan 0.000 0.518 81 D N -0.193 120.210 120.400 0.006 0.000 2.699 81 D HA -0.149 4.491 4.640 -0.001 0.000 0.239 81 D C -0.718 175.570 176.300 -0.019 0.000 1.136 81 D CA 0.419 54.419 54.000 0.001 0.000 0.668 81 D CB -1.606 39.192 40.800 -0.004 0.000 1.060 81 D HN 0.652 nan 8.370 nan 0.000 0.429 82 L N 0.332 121.540 121.223 -0.026 0.000 2.357 82 L HA 0.539 4.879 4.340 -0.001 0.000 0.273 82 L C 1.374 178.169 176.870 -0.126 0.000 1.080 82 L CA -0.634 54.130 54.840 -0.128 0.000 0.803 82 L CB 1.213 43.140 42.059 -0.221 0.000 1.174 82 L HN -0.005 nan 8.230 nan 0.000 0.443 83 R N 1.453 121.824 120.500 -0.215 0.000 2.828 83 R HA 0.652 4.991 4.340 -0.001 0.000 0.264 83 R C -1.562 174.562 176.300 -0.292 0.000 1.022 83 R CA -0.713 55.327 56.100 -0.100 0.000 1.021 83 R CB 1.776 32.049 30.300 -0.044 0.000 1.163 83 R HN 0.257 nan 8.270 nan 0.000 0.494 84 F N 0.598 120.560 119.950 0.021 0.000 2.539 84 F HA 0.253 4.780 4.527 -0.000 0.000 0.318 84 F C 0.269 176.085 175.800 0.027 0.000 1.135 84 F CA -0.740 57.276 58.000 0.027 0.000 0.915 84 F CB 2.102 41.123 39.000 0.034 0.000 1.176 84 F HN 0.203 nan 8.300 nan 0.000 0.440 85 Q N 1.165 121.078 119.800 0.189 0.000 2.361 85 Q HA 0.020 4.360 4.340 -0.001 0.000 0.276 85 Q C 1.354 177.443 176.000 0.148 0.000 1.022 85 Q CA 0.349 56.229 55.803 0.127 0.000 0.898 85 Q CB 1.311 30.102 28.738 0.089 0.000 1.246 85 Q HN 0.869 nan 8.270 nan 0.000 0.410 86 S N 1.594 117.355 115.700 0.101 0.000 2.374 86 S HA -0.200 4.270 4.470 -0.001 0.000 0.227 86 S C 1.812 176.458 174.600 0.076 0.000 1.037 86 S CA 2.081 60.331 58.200 0.083 0.000 1.024 86 S CB -0.141 63.093 63.200 0.057 0.000 0.861 86 S HN 0.746 nan 8.310 nan 0.000 0.456 87 S N 1.314 117.056 115.700 0.069 0.000 2.453 87 S HA 0.221 4.691 4.470 -0.001 0.000 0.231 87 S C 2.061 176.708 174.600 0.077 0.000 1.005 87 S CA 0.835 59.070 58.200 0.058 0.000 0.949 87 S CB -0.773 62.454 63.200 0.045 0.000 0.774 87 S HN 0.749 nan 8.310 nan 0.000 0.510 88 A N 1.700 124.590 122.820 0.117 0.000 1.898 88 A HA 0.085 4.405 4.320 -0.001 0.000 0.216 88 A C 2.371 180.048 177.584 0.155 0.000 1.181 88 A CA 1.565 53.697 52.037 0.159 0.000 0.620 88 A CB -1.058 18.092 19.000 0.250 0.000 0.819 88 A HN 0.431 nan 8.150 nan 0.000 0.442 89 V N -0.191 119.804 119.914 0.135 0.000 2.358 89 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 89 V C 2.673 178.818 176.094 0.086 0.000 1.047 89 V CA 1.910 64.266 62.300 0.093 0.000 1.035 89 V CB -0.627 31.230 31.823 0.055 0.000 0.658 89 V HN 0.481 nan 8.190 nan 0.000 0.452 90 M N -0.177 119.450 119.600 0.046 0.000 2.099 90 M HA -0.078 4.401 4.480 -0.001 0.000 0.262 90 M C 2.435 178.728 176.300 -0.011 0.000 1.067 90 M CA 2.149 57.446 55.300 -0.005 0.000 1.124 90 M CB -1.497 31.104 32.600 0.003 0.000 1.353 90 M HN 0.390 nan 8.290 nan 0.000 0.410 91 A N 0.362 123.198 122.820 0.027 0.000 1.865 91 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 91 A C 2.326 179.928 177.584 0.031 0.000 1.191 91 A CA 1.386 53.440 52.037 0.028 0.000 0.623 91 A CB -1.056 17.972 19.000 0.046 0.000 0.826 91 A HN 0.443 nan 8.150 nan 0.000 0.444 92 L N -0.862 120.407 121.223 0.076 0.000 1.990 92 L HA -0.291 4.049 4.340 -0.001 0.000 0.213 92 L C 2.955 179.868 176.870 0.072 0.000 1.072 92 L CA 2.400 57.319 54.840 0.130 0.000 0.755 92 L CB -0.626 41.573 42.059 0.233 0.000 0.889 92 L HN 0.611 nan 8.230 nan 0.000 0.432 93 Q N -0.666 119.042 119.800 -0.152 0.000 2.135 93 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 93 Q C 2.035 177.858 176.000 -0.295 0.000 0.981 93 Q CA 1.434 56.837 55.803 -0.666 0.000 0.856 93 Q CB 0.147 28.273 28.738 -1.021 0.000 0.902 93 Q HN 0.460 nan 8.270 nan 0.000 0.425 94 E N 0.076 120.184 120.200 -0.153 0.000 2.058 94 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 94 E C 1.893 178.477 176.600 -0.027 0.000 0.997 94 E CA 1.179 57.533 56.400 -0.077 0.000 0.801 94 E CB -0.289 29.387 29.700 -0.040 0.000 0.746 94 E HN 0.427 nan 8.360 nan 0.000 0.450 95 A N 1.094 123.914 122.820 0.000 0.000 1.908 95 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 95 A C 2.676 180.304 177.584 0.074 0.000 1.181 95 A CA 1.655 53.715 52.037 0.038 0.000 0.627 95 A CB -1.014 18.008 19.000 0.036 0.000 0.818 95 A HN 0.351 nan 8.150 nan 0.000 0.445 96 C N -0.675 118.666 119.300 0.067 0.000 2.436 96 C HA -0.100 4.360 4.460 -0.001 0.000 0.277 96 C C 2.679 177.752 174.990 0.139 0.000 1.241 96 C CA 1.197 60.291 59.018 0.127 0.000 1.721 96 C CB -1.328 26.516 27.740 0.173 0.000 2.043 96 C HN 0.673 nan 8.230 nan 0.000 0.472 97 E N 0.411 120.636 120.200 0.041 0.000 2.153 97 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 97 E C 2.272 178.905 176.600 0.055 0.000 0.988 97 E CA 1.368 57.790 56.400 0.037 0.000 0.811 97 E CB -0.317 29.366 29.700 -0.028 0.000 0.746 97 E HN 0.638 nan 8.360 nan 0.000 0.466 98 S N 0.139 115.873 115.700 0.057 0.000 2.402 98 S HA -0.188 4.281 4.470 -0.001 0.000 0.229 98 S C 1.940 176.580 174.600 0.068 0.000 1.021 98 S CA 0.861 59.093 58.200 0.054 0.000 0.974 98 S CB -0.207 63.023 63.200 0.051 0.000 0.800 98 S HN 0.435 nan 8.310 nan 0.000 0.484 99 Y N 1.554 121.847 120.300 -0.012 0.000 2.220 99 Y HA 0.159 4.709 4.550 -0.001 0.000 0.291 99 Y C 1.858 177.721 175.900 -0.061 0.000 1.129 99 Y CA 1.427 59.510 58.100 -0.029 0.000 1.161 99 Y CB -0.369 38.076 38.460 -0.024 0.000 0.997 99 Y HN 0.229 nan 8.280 nan 0.000 0.522 100 L N -0.966 120.198 121.223 -0.098 0.000 2.056 100 L HA -0.184 4.155 4.340 -0.001 0.000 0.207 100 L C 2.355 179.124 176.870 -0.169 0.000 1.078 100 L CA 1.017 55.702 54.840 -0.259 0.000 0.749 100 L CB -0.675 41.378 42.059 -0.009 0.000 0.901 100 L HN 0.129 nan 8.230 nan 0.000 0.433 101 V N 0.183 120.112 119.914 0.025 0.000 2.343 101 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 101 V C 2.597 178.704 176.094 0.021 0.000 1.051 101 V CA 2.020 64.387 62.300 0.112 0.000 1.036 101 V CB -1.156 30.709 31.823 0.070 0.000 0.654 101 V HN 0.572 nan 8.190 nan 0.000 0.451 102 G N -0.254 108.497 108.800 -0.082 0.000 2.421 102 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.216 102 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.216 102 G C 1.570 176.362 174.900 -0.181 0.000 1.171 102 G CA 1.038 46.074 45.100 -0.107 0.000 0.775 102 G HN 0.451 nan 8.290 nan 0.000 0.543 103 L N -0.497 120.493 121.223 -0.387 0.000 2.131 103 L HA 0.149 4.489 4.340 -0.001 0.000 0.210 103 L C 2.327 179.016 176.870 -0.302 0.000 1.092 103 L CA 1.360 55.930 54.840 -0.451 0.000 0.759 103 L CB -0.471 41.127 42.059 -0.768 0.000 0.903 103 L HN 0.151 nan 8.230 nan 0.000 0.435 104 F N 0.148 120.015 119.950 -0.139 0.000 2.259 104 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 104 F C 2.369 178.131 175.800 -0.063 0.000 1.088 104 F CA 1.120 59.069 58.000 -0.085 0.000 1.358 104 F CB -0.495 38.462 39.000 -0.071 0.000 1.040 104 F HN 0.210 nan 8.300 nan 0.000 0.505 105 E N 0.025 120.284 120.200 0.100 0.000 2.028 105 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 105 E C 1.746 178.360 176.600 0.024 0.000 0.988 105 E CA 1.435 57.866 56.400 0.052 0.000 0.799 105 E CB -0.185 29.527 29.700 0.021 0.000 0.755 105 E HN 0.268 nan 8.360 nan 0.000 0.447 106 D N 0.024 120.416 120.400 -0.013 0.000 2.178 106 D HA -0.103 4.536 4.640 -0.001 0.000 0.201 106 D C 1.870 178.166 176.300 -0.007 0.000 0.980 106 D CA 1.097 55.083 54.000 -0.024 0.000 0.842 106 D CB -0.334 40.433 40.800 -0.055 0.000 0.948 106 D HN 0.096 nan 8.370 nan 0.000 0.472 107 T N 0.469 115.028 114.554 0.008 0.000 2.857 107 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 107 T C 1.743 176.479 174.700 0.060 0.000 1.048 107 T CA 0.949 63.071 62.100 0.037 0.000 1.139 107 T CB -0.147 68.766 68.868 0.076 0.000 0.874 107 T HN 0.056 nan 8.240 nan 0.000 0.455 108 N N 0.889 119.631 118.700 0.070 0.000 2.188 108 N HA 0.073 4.813 4.740 -0.001 0.000 0.184 108 N C 1.680 177.219 175.510 0.048 0.000 1.018 108 N CA 0.742 53.827 53.050 0.058 0.000 0.858 108 N CB -0.378 38.139 38.487 0.051 0.000 0.989 108 N HN 0.305 nan 8.380 nan 0.000 0.426 109 L N -0.428 120.818 121.223 0.038 0.000 2.127 109 L HA -0.219 4.121 4.340 -0.001 0.000 0.211 109 L C 2.086 178.993 176.870 0.063 0.000 1.089 109 L CA 0.766 55.630 54.840 0.040 0.000 0.757 109 L CB -0.400 41.668 42.059 0.015 0.000 0.899 109 L HN 0.366 nan 8.230 nan 0.000 0.434 110 C N -1.615 117.715 119.300 0.051 0.000 2.466 110 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 110 C C 2.783 177.838 174.990 0.110 0.000 1.288 110 C CA -0.019 59.043 59.018 0.073 0.000 1.722 110 C CB -0.405 27.357 27.740 0.037 0.000 2.017 110 C HN 0.310 nan 8.230 nan 0.000 0.488 111 V N 1.297 121.256 119.914 0.075 0.000 2.261 111 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 111 V C 2.218 178.347 176.094 0.058 0.000 1.047 111 V CA 2.121 64.457 62.300 0.060 0.000 1.015 111 V CB -0.511 31.340 31.823 0.046 0.000 0.642 111 V HN 0.409 nan 8.190 nan 0.000 0.446 112 I N -0.481 120.126 120.570 0.061 0.000 2.454 112 I HA -0.219 3.950 4.170 -0.001 0.000 0.254 112 I C 2.359 178.512 176.117 0.060 0.000 1.156 112 I CA 1.544 62.872 61.300 0.048 0.000 1.433 112 I CB -0.879 37.149 38.000 0.046 0.000 1.082 112 I HN 0.421 nan 8.210 nan 0.000 0.432 113 H N 0.784 119.858 119.070 0.007 0.000 2.395 113 H HA 0.074 4.630 4.556 -0.001 0.000 0.299 113 H C 1.782 177.114 175.328 0.005 0.000 1.070 113 H CA 1.299 57.350 56.048 0.005 0.000 1.356 113 H CB 0.397 30.162 29.762 0.005 0.000 1.401 113 H HN 0.298 nan 8.280 nan 0.000 0.524 114 A N 1.021 123.862 122.820 0.035 0.000 2.291 114 A HA 0.092 4.411 4.320 -0.001 0.000 0.220 114 A C 0.763 178.325 177.584 -0.037 0.000 1.262 114 A CA -0.024 52.007 52.037 -0.010 0.000 0.867 114 A CB -0.401 18.628 19.000 0.049 0.000 0.888 114 A HN 0.469 nan 8.150 nan 0.000 0.487 115 K N -0.720 119.647 120.400 -0.055 0.000 3.071 115 K HA -0.212 4.108 4.320 -0.001 0.000 0.262 115 K C 0.165 176.756 176.600 -0.016 0.000 0.977 115 K CA 0.992 57.255 56.287 -0.040 0.000 0.721 115 K CB -1.134 31.332 32.500 -0.056 0.000 1.293 115 K HN 0.676 nan 8.250 nan 0.000 0.475 116 R N -1.010 119.489 120.500 -0.001 0.000 3.084 116 R HA 0.573 4.913 4.340 -0.001 0.000 0.234 116 R C 0.587 176.892 176.300 0.009 0.000 1.433 116 R CA -0.740 55.363 56.100 0.005 0.000 1.053 116 R CB 1.495 31.803 30.300 0.012 0.000 1.449 116 R HN 0.004 nan 8.270 nan 0.000 0.505 117 V N -0.215 119.704 119.914 0.009 0.000 3.443 117 V HA 0.097 4.216 4.120 -0.001 0.000 0.277 117 V C -0.858 175.240 176.094 0.007 0.000 1.648 117 V CA 0.541 62.846 62.300 0.008 0.000 1.058 117 V CB 1.531 33.356 31.823 0.003 0.000 0.877 117 V HN 0.763 nan 8.190 nan 0.000 0.417 118 T N 3.890 118.449 114.554 0.010 0.000 2.770 118 T HA 0.516 4.866 4.350 -0.001 0.000 0.297 118 T C 0.010 174.722 174.700 0.020 0.000 0.997 118 T CA -0.107 61.998 62.100 0.009 0.000 0.949 118 T CB 0.945 69.818 68.868 0.008 0.000 0.941 118 T HN 0.414 nan 8.240 nan 0.000 0.457 119 I N 1.536 122.121 120.570 0.025 0.000 2.692 119 I HA 0.465 4.635 4.170 -0.001 0.000 0.284 119 I C -0.157 175.990 176.117 0.050 0.000 1.159 119 I CA -0.175 61.155 61.300 0.050 0.000 1.423 119 I CB 0.287 38.337 38.000 0.082 0.000 1.380 119 I HN 0.486 nan 8.210 nan 0.000 0.580 120 M N 5.241 124.873 119.600 0.053 0.000 2.691 120 M HA 0.406 4.885 4.480 -0.001 0.000 0.293 120 M C -1.954 174.376 176.300 0.050 0.000 1.259 120 M CA -1.491 53.837 55.300 0.046 0.000 0.827 120 M CB 2.161 34.781 32.600 0.034 0.000 1.753 120 M HN 0.262 nan 8.290 nan 0.000 0.465 121 P HA -0.200 nan 4.420 nan 0.000 0.216 121 P C 0.647 177.964 177.300 0.029 0.000 1.150 121 P CA 1.533 64.655 63.100 0.038 0.000 0.843 121 P CB -0.089 31.630 31.700 0.032 0.000 0.787 122 K N -0.841 119.575 120.400 0.027 0.000 2.209 122 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 122 K C 1.279 177.893 176.600 0.023 0.000 1.048 122 K CA 1.572 57.872 56.287 0.023 0.000 0.940 122 K CB -0.772 31.742 32.500 0.023 0.000 0.729 122 K HN 0.107 nan 8.250 nan 0.000 0.451 123 D N 1.612 122.031 120.400 0.031 0.000 2.097 123 D HA -0.070 4.569 4.640 -0.001 0.000 0.197 123 D C 2.134 178.444 176.300 0.017 0.000 0.984 123 D CA 1.099 55.118 54.000 0.031 0.000 0.826 123 D CB -0.135 40.693 40.800 0.047 0.000 0.973 123 D HN 0.276 nan 8.370 nan 0.000 0.460 124 I N 1.074 121.653 120.570 0.016 0.000 2.226 124 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 124 I C 2.441 178.545 176.117 -0.022 0.000 1.100 124 I CA 1.050 62.338 61.300 -0.020 0.000 1.374 124 I CB -0.259 37.722 38.000 -0.031 0.000 1.057 124 I HN -0.038 nan 8.210 nan 0.000 0.413 125 Q N 0.209 120.007 119.800 -0.003 0.000 2.170 125 Q HA -0.233 4.106 4.340 -0.001 0.000 0.203 125 Q C 2.251 178.249 176.000 -0.003 0.000 0.976 125 Q CA 1.385 57.188 55.803 -0.000 0.000 0.858 125 Q CB -0.180 28.562 28.738 0.007 0.000 0.907 125 Q HN 0.421 nan 8.270 nan 0.000 0.433 126 L N 0.363 121.584 121.223 -0.003 0.000 2.044 126 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 126 L C 2.166 179.025 176.870 -0.018 0.000 1.075 126 L CA 1.840 56.675 54.840 -0.007 0.000 0.747 126 L CB -0.665 41.392 42.059 -0.003 0.000 0.903 126 L HN 0.096 nan 8.230 nan 0.000 0.435 127 A N -0.107 122.698 122.820 -0.024 0.000 1.865 127 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 127 A C 2.422 179.986 177.584 -0.034 0.000 1.191 127 A CA 1.950 53.964 52.037 -0.038 0.000 0.623 127 A CB -0.634 18.334 19.000 -0.054 0.000 0.826 127 A HN 0.506 nan 8.150 nan 0.000 0.444 128 R N -1.269 119.214 120.500 -0.029 0.000 2.120 128 R HA -0.106 4.234 4.340 -0.001 0.000 0.234 128 R C 2.466 178.767 176.300 0.001 0.000 1.123 128 R CA 1.502 57.597 56.100 -0.007 0.000 0.975 128 R CB -0.227 30.078 30.300 0.007 0.000 0.866 128 R HN 0.549 nan 8.270 nan 0.000 0.446 129 R N 0.961 121.459 120.500 -0.004 0.000 2.057 129 R HA -0.004 4.335 4.340 -0.001 0.000 0.229 129 R C 2.090 178.386 176.300 -0.007 0.000 1.136 129 R CA 1.199 57.297 56.100 -0.003 0.000 0.952 129 R CB -0.129 30.169 30.300 -0.003 0.000 0.848 129 R HN 0.119 nan 8.270 nan 0.000 0.430 130 I N 0.299 120.861 120.570 -0.014 0.000 2.614 130 I HA -0.210 3.960 4.170 -0.001 0.000 0.258 130 I C 2.051 178.160 176.117 -0.014 0.000 1.189 130 I CA 1.050 62.339 61.300 -0.018 0.000 1.462 130 I CB -0.172 37.809 38.000 -0.031 0.000 1.092 130 I HN 0.178 nan 8.210 nan 0.000 0.442 131 R N 0.606 121.100 120.500 -0.010 0.000 2.236 131 R HA 0.026 4.365 4.340 -0.001 0.000 0.208 131 R C 1.553 177.857 176.300 0.008 0.000 1.036 131 R CA 0.786 56.885 56.100 -0.001 0.000 1.001 131 R CB 0.050 30.352 30.300 0.005 0.000 0.896 131 R HN 0.503 nan 8.270 nan 0.000 0.464 132 G N 0.718 109.521 108.800 0.006 0.000 2.175 132 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 132 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 132 G C 0.487 175.394 174.900 0.013 0.000 0.982 132 G CA 0.297 45.402 45.100 0.007 0.000 0.641 132 G HN 0.419 nan 8.290 nan 0.000 0.527 133 E N -0.336 119.877 120.200 0.022 0.000 2.482 133 E HA 0.144 4.494 4.350 -0.001 0.000 0.196 133 E C 1.524 178.135 176.600 0.018 0.000 1.047 133 E CA 0.471 56.888 56.400 0.028 0.000 0.869 133 E CB 0.209 29.944 29.700 0.058 0.000 0.836 133 E HN 0.552 nan 8.360 nan 0.000 0.520 134 R N 0.000 120.508 120.500 0.013 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 134 R CA 0.000 56.105 56.100 0.009 0.000 0.921 134 R CB 0.000 30.306 30.300 0.010 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535