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 3lz1_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV 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 0.000 177.328 177.300 0.047 0.000 1.155 38 P CA 0.000 63.111 63.100 0.018 0.000 0.800 38 P CB 0.000 31.704 31.700 0.007 0.000 0.726 39 H N 0.306 119.322 119.070 -0.091 0.000 2.851 39 H HA 0.728 5.284 4.556 -0.001 0.000 0.372 39 H C -1.175 174.045 175.328 -0.180 0.000 1.158 39 H CA -0.558 55.399 56.048 -0.152 0.000 1.159 39 H CB 2.638 32.279 29.762 -0.201 0.000 1.757 39 H HN 0.571 nan 8.280 nan 0.000 0.546 40 R N 4.551 124.458 120.500 -0.988 0.000 2.549 40 R HA 0.174 4.514 4.340 -0.001 0.000 0.291 40 R C -1.691 174.193 176.300 -0.694 0.000 1.164 40 R CA -0.526 55.188 56.100 -0.643 0.000 0.973 40 R CB 0.673 30.807 30.300 -0.276 0.000 1.210 40 R HN 0.465 nan 8.270 nan 0.000 0.422 41 Y N 3.100 123.180 120.300 -0.367 0.000 2.526 41 Y HA 0.135 4.684 4.550 -0.000 0.000 0.330 41 Y C 1.071 176.909 175.900 -0.103 0.000 1.156 41 Y CA 0.062 58.063 58.100 -0.164 0.000 1.419 41 Y CB 0.639 39.071 38.460 -0.047 0.000 1.250 41 Y HN 0.301 nan 8.280 nan 0.000 0.540 42 R N 4.047 124.605 120.500 0.096 0.000 2.784 42 R HA 0.109 4.449 4.340 -0.001 0.000 0.266 42 R C -2.430 173.901 176.300 0.050 0.000 1.044 42 R CA -1.641 54.487 56.100 0.046 0.000 1.151 42 R CB -0.355 29.970 30.300 0.042 0.000 1.037 42 R HN 0.347 nan 8.270 nan 0.000 0.478 43 P HA 0.043 nan 4.420 nan 0.000 0.271 43 P C 0.372 177.680 177.300 0.013 0.000 1.220 43 P CA 0.563 63.674 63.100 0.017 0.000 0.768 43 P CB 0.810 32.514 31.700 0.008 0.000 0.848 44 G N 2.033 110.837 108.800 0.006 0.000 2.176 44 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.232 44 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.232 44 G C 1.008 175.903 174.900 -0.009 0.000 0.986 44 G CA 0.511 45.610 45.100 -0.003 0.000 0.643 44 G HN 0.469 nan 8.290 nan 0.000 0.522 45 T N 0.261 114.812 114.554 -0.005 0.000 2.976 45 T HA 0.115 4.465 4.350 -0.001 0.000 0.257 45 T C 2.475 177.120 174.700 -0.091 0.000 1.051 45 T CA 1.626 63.710 62.100 -0.028 0.000 1.141 45 T CB 0.076 68.956 68.868 0.021 0.000 0.881 45 T HN 0.376 nan 8.240 nan 0.000 0.461 46 V N 1.597 121.460 119.914 -0.085 0.000 2.788 46 V HA 0.102 4.222 4.120 -0.001 0.000 0.251 46 V C 2.830 178.888 176.094 -0.059 0.000 1.068 46 V CA 0.953 63.186 62.300 -0.112 0.000 1.090 46 V CB -1.249 30.525 31.823 -0.082 0.000 0.710 46 V HN 0.445 nan 8.190 nan 0.000 0.467 47 A N 0.937 123.736 122.820 -0.035 0.000 1.841 47 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 47 A C 2.119 179.690 177.584 -0.021 0.000 1.199 47 A CA 1.929 53.953 52.037 -0.021 0.000 0.621 47 A CB -0.764 18.224 19.000 -0.021 0.000 0.835 47 A HN 0.371 nan 8.150 nan 0.000 0.445 48 L N -0.189 121.017 121.223 -0.029 0.000 2.081 48 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 48 L C 2.541 179.385 176.870 -0.043 0.000 1.080 48 L CA 2.359 57.181 54.840 -0.030 0.000 0.754 48 L CB -1.271 40.770 42.059 -0.030 0.000 0.893 48 L HN 0.621 nan 8.230 nan 0.000 0.433 49 R N -0.007 120.451 120.500 -0.069 0.000 2.070 49 R HA -0.161 4.178 4.340 -0.001 0.000 0.233 49 R C 2.176 178.427 176.300 -0.082 0.000 1.137 49 R CA 1.625 57.670 56.100 -0.093 0.000 0.945 49 R CB -0.203 30.011 30.300 -0.143 0.000 0.845 49 R HN 0.396 nan 8.270 nan 0.000 0.430 50 E N 0.316 120.487 120.200 -0.048 0.000 2.085 50 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 50 E C 2.047 178.691 176.600 0.074 0.000 0.994 50 E CA 1.657 58.060 56.400 0.005 0.000 0.801 50 E CB -0.166 29.617 29.700 0.139 0.000 0.743 50 E HN 0.418 nan 8.360 nan 0.000 0.453 51 I N 0.859 121.466 120.570 0.061 0.000 2.091 51 I HA -0.360 3.810 4.170 -0.001 0.000 0.239 51 I C 2.494 178.628 176.117 0.027 0.000 1.061 51 I CA 1.491 62.829 61.300 0.063 0.000 1.317 51 I CB -0.386 37.626 38.000 0.021 0.000 1.031 51 I HN 0.097 nan 8.210 nan 0.000 0.401 52 R N 0.109 120.596 120.500 -0.022 0.000 2.096 52 R HA -0.202 4.138 4.340 -0.001 0.000 0.235 52 R C 2.380 178.628 176.300 -0.086 0.000 1.127 52 R CA 1.374 57.448 56.100 -0.043 0.000 0.968 52 R CB -0.418 29.851 30.300 -0.052 0.000 0.861 52 R HN 0.367 nan 8.270 nan 0.000 0.440 53 R N 0.498 120.897 120.500 -0.169 0.000 2.088 53 R HA -0.186 4.153 4.340 -0.001 0.000 0.232 53 R C 1.749 177.873 176.300 -0.294 0.000 1.136 53 R CA 1.852 57.760 56.100 -0.321 0.000 0.926 53 R CB -0.492 29.459 30.300 -0.581 0.000 0.837 53 R HN 0.230 nan 8.270 nan 0.000 0.429 54 Y N 0.660 120.945 120.300 -0.024 0.000 2.421 54 Y HA -0.071 4.479 4.550 -0.001 0.000 0.292 54 Y C 2.320 178.212 175.900 -0.013 0.000 1.136 54 Y CA 0.925 59.013 58.100 -0.019 0.000 1.255 54 Y CB 0.088 38.535 38.460 -0.022 0.000 0.991 54 Y HN 0.285 nan 8.280 nan 0.000 0.552 55 Q N 0.040 119.894 119.800 0.090 0.000 2.378 55 Q HA -0.119 4.220 4.340 -0.001 0.000 0.205 55 Q C 1.739 177.751 176.000 0.020 0.000 0.954 55 Q CA 0.809 56.642 55.803 0.051 0.000 0.901 55 Q CB -0.000 28.758 28.738 0.035 0.000 0.981 55 Q HN 0.478 nan 8.270 nan 0.000 0.483 56 K N 0.615 121.012 120.400 -0.006 0.000 2.116 56 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 56 K C 1.247 177.845 176.600 -0.004 0.000 1.052 56 K CA 0.729 57.006 56.287 -0.016 0.000 0.952 56 K CB 0.304 32.780 32.500 -0.041 0.000 0.729 56 K HN 0.102 nan 8.250 nan 0.000 0.446 57 S N -0.926 114.778 115.700 0.007 0.000 2.738 57 S HA 0.201 4.670 4.470 -0.001 0.000 0.284 57 S C 0.809 175.435 174.600 0.044 0.000 1.146 57 S CA -0.165 58.048 58.200 0.022 0.000 0.997 57 S CB 1.587 64.802 63.200 0.026 0.000 1.081 57 S HN 0.213 nan 8.310 nan 0.000 0.553 58 T N -3.249 111.329 114.554 0.039 0.000 3.080 58 T HA 0.255 4.605 4.350 -0.001 0.000 0.280 58 T C -0.275 174.441 174.700 0.028 0.000 0.926 58 T CA -0.206 61.913 62.100 0.032 0.000 0.883 58 T CB -0.560 68.319 68.868 0.018 0.000 1.194 58 T HN 0.733 nan 8.240 nan 0.000 0.541 59 E N 2.359 122.581 120.200 0.036 0.000 2.398 59 E HA 0.511 4.861 4.350 -0.001 0.000 0.263 59 E C -0.290 176.325 176.600 0.025 0.000 1.046 59 E CA -0.668 55.749 56.400 0.027 0.000 0.908 59 E CB 0.305 30.027 29.700 0.036 0.000 0.963 59 E HN 0.347 nan 8.360 nan 0.000 0.431 60 L N 2.548 123.767 121.223 -0.007 0.000 2.483 60 L HA -0.021 4.319 4.340 -0.001 0.000 0.276 60 L C 0.989 177.842 176.870 -0.029 0.000 1.213 60 L CA 0.097 54.914 54.840 -0.037 0.000 0.843 60 L CB 0.180 42.191 42.059 -0.081 0.000 1.107 60 L HN 0.648 nan 8.230 nan 0.000 0.487 61 L N 2.624 123.817 121.223 -0.051 0.000 2.425 61 L HA 0.232 4.571 4.340 -0.001 0.000 0.215 61 L C 0.689 177.526 176.870 -0.055 0.000 1.065 61 L CA 0.025 54.822 54.840 -0.073 0.000 0.842 61 L CB 0.247 42.228 42.059 -0.131 0.000 1.033 61 L HN 0.470 nan 8.230 nan 0.000 0.474 62 I N 0.353 120.900 120.570 -0.039 0.000 2.638 62 I HA 0.032 4.202 4.170 -0.001 0.000 0.286 62 I C 0.673 176.793 176.117 0.005 0.000 1.088 62 I CA -0.100 61.203 61.300 0.005 0.000 1.397 62 I CB 0.729 38.756 38.000 0.045 0.000 1.414 62 I HN 0.049 nan 8.210 nan 0.000 0.566 63 R N 3.512 124.036 120.500 0.040 0.000 2.582 63 R HA 0.089 4.428 4.340 -0.001 0.000 0.271 63 R C 1.173 177.515 176.300 0.070 0.000 1.078 63 R CA -0.240 55.884 56.100 0.040 0.000 1.127 63 R CB 0.664 30.987 30.300 0.039 0.000 1.038 63 R HN 0.514 nan 8.270 nan 0.000 0.500 64 K N 1.907 122.337 120.400 0.050 0.000 2.155 64 K HA -0.114 4.206 4.320 -0.001 0.000 0.203 64 K C 1.259 177.921 176.600 0.105 0.000 1.052 64 K CA 1.077 57.400 56.287 0.059 0.000 0.948 64 K CB 0.126 32.643 32.500 0.028 0.000 0.728 64 K HN 0.332 nan 8.250 nan 0.000 0.448 65 L N 1.202 122.470 121.223 0.074 0.000 2.071 65 L HA 0.119 4.459 4.340 -0.001 0.000 0.201 65 L C -1.204 175.696 176.870 0.050 0.000 1.076 65 L CA 0.794 55.666 54.840 0.053 0.000 0.755 65 L CB -1.022 41.055 42.059 0.030 0.000 0.915 65 L HN 0.004 nan 8.230 nan 0.000 0.445 66 P HA -0.277 nan 4.420 nan 0.000 0.217 66 P C 1.794 179.113 177.300 0.032 0.000 1.158 66 P CA 1.704 64.826 63.100 0.036 0.000 0.887 66 P CB -0.256 31.476 31.700 0.053 0.000 0.792 67 F N 0.123 120.056 119.950 -0.027 0.000 2.091 67 F HA -0.258 4.269 4.527 -0.001 0.000 0.299 67 F C 2.562 178.322 175.800 -0.066 0.000 1.103 67 F CA 1.865 59.844 58.000 -0.035 0.000 1.228 67 F CB -0.791 38.193 39.000 -0.026 0.000 0.984 67 F HN -0.075 nan 8.300 nan 0.000 0.477 68 Q N -0.076 119.734 119.800 0.017 0.000 1.993 68 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 68 Q C 2.469 178.344 176.000 -0.208 0.000 0.984 68 Q CA 1.709 57.454 55.803 -0.097 0.000 0.837 68 Q CB -0.183 28.541 28.738 -0.024 0.000 0.902 68 Q HN 0.352 nan 8.270 nan 0.000 0.423 69 R N 0.044 120.466 120.500 -0.130 0.000 2.134 69 R HA -0.240 4.100 4.340 -0.001 0.000 0.248 69 R C 2.407 178.603 176.300 -0.173 0.000 1.143 69 R CA 1.660 57.686 56.100 -0.124 0.000 0.957 69 R CB -0.702 29.555 30.300 -0.073 0.000 0.867 69 R HN 0.273 nan 8.270 nan 0.000 0.441 70 L N 0.826 121.914 121.223 -0.225 0.000 1.970 70 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 70 L C 2.253 178.948 176.870 -0.291 0.000 1.071 70 L CA 1.692 56.378 54.840 -0.255 0.000 0.751 70 L CB -0.515 41.351 42.059 -0.323 0.000 0.889 70 L HN -0.052 nan 8.230 nan 0.000 0.432 71 V N -0.073 119.578 119.914 -0.439 0.000 2.287 71 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 71 V C 2.671 178.583 176.094 -0.303 0.000 1.053 71 V CA 2.272 64.338 62.300 -0.390 0.000 1.027 71 V CB -1.003 30.526 31.823 -0.491 0.000 0.646 71 V HN 0.458 nan 8.190 nan 0.000 0.447 72 R N -0.138 120.151 120.500 -0.352 0.000 2.094 72 R HA -0.216 4.124 4.340 -0.001 0.000 0.239 72 R C 2.401 178.664 176.300 -0.062 0.000 1.137 72 R CA 1.965 57.940 56.100 -0.208 0.000 0.943 72 R CB -0.483 29.715 30.300 -0.169 0.000 0.850 72 R HN 0.678 nan 8.270 nan 0.000 0.433 73 E N 0.966 121.115 120.200 -0.084 0.000 2.028 73 E HA -0.270 4.079 4.350 -0.001 0.000 0.217 73 E C 1.940 178.522 176.600 -0.030 0.000 1.039 73 E CA 2.096 58.463 56.400 -0.055 0.000 0.882 73 E CB -0.200 29.455 29.700 -0.075 0.000 0.794 73 E HN 0.190 nan 8.360 nan 0.000 0.488 74 I N 1.196 121.741 120.570 -0.041 0.000 2.227 74 I HA -0.376 3.793 4.170 -0.001 0.000 0.250 74 I C 2.498 178.693 176.117 0.130 0.000 1.087 74 I CA 1.753 63.052 61.300 -0.001 0.000 1.352 74 I CB -0.396 37.618 38.000 0.023 0.000 1.043 74 I HN 0.263 nan 8.210 nan 0.000 0.425 75 A N -0.671 122.264 122.820 0.191 0.000 1.930 75 A HA -0.208 4.112 4.320 -0.001 0.000 0.215 75 A C 2.313 180.049 177.584 0.253 0.000 1.176 75 A CA 1.366 53.601 52.037 0.331 0.000 0.632 75 A CB -0.558 18.697 19.000 0.425 0.000 0.819 75 A HN 0.487 nan 8.150 nan 0.000 0.445 76 Q N -0.189 119.699 119.800 0.147 0.000 2.061 76 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 76 Q C 0.650 176.684 176.000 0.056 0.000 0.984 76 Q CA 1.708 57.566 55.803 0.092 0.000 0.846 76 Q CB -0.161 28.604 28.738 0.045 0.000 0.902 76 Q HN 0.504 nan 8.270 nan 0.000 0.421 77 D N -0.949 119.445 120.400 -0.010 0.000 2.379 77 D HA -0.067 4.572 4.640 -0.001 0.000 0.243 77 D C 0.381 176.561 176.300 -0.201 0.000 1.088 77 D CA 0.667 54.599 54.000 -0.113 0.000 0.925 77 D CB 0.033 40.721 40.800 -0.187 0.000 0.888 77 D HN 0.280 nan 8.370 nan 0.000 0.529 78 F N -0.276 119.681 119.950 0.012 0.000 2.581 78 F HA 0.208 4.735 4.527 -0.000 0.000 0.278 78 F C 0.941 176.744 175.800 0.006 0.000 1.000 78 F CA -0.228 57.777 58.000 0.009 0.000 1.230 78 F CB 1.100 40.109 39.000 0.014 0.000 1.008 78 F HN -0.336 nan 8.300 nan 0.000 0.695 79 K N 0.538 121.069 120.400 0.218 0.000 2.570 79 K HA 0.259 4.579 4.320 -0.001 0.000 0.256 79 K C -0.760 175.895 176.600 0.093 0.000 0.939 79 K CA -0.486 55.872 56.287 0.119 0.000 0.833 79 K CB 1.472 34.023 32.500 0.086 0.000 1.318 79 K HN 0.038 nan 8.250 nan 0.000 0.433 80 T N 0.350 114.941 114.554 0.061 0.000 2.788 80 T HA 0.201 4.550 4.350 -0.001 0.000 0.287 80 T C 0.207 174.935 174.700 0.047 0.000 1.007 80 T CA 0.241 62.372 62.100 0.051 0.000 1.005 80 T CB 0.579 69.467 68.868 0.033 0.000 1.012 80 T HN 0.805 nan 8.240 nan 0.000 0.530 81 D N -0.693 119.735 120.400 0.047 0.000 2.746 81 D HA -0.131 4.508 4.640 -0.001 0.000 0.236 81 D C -0.863 175.458 176.300 0.035 0.000 1.129 81 D CA 0.414 54.437 54.000 0.038 0.000 0.691 81 D CB -1.529 39.285 40.800 0.023 0.000 1.077 81 D HN 0.591 nan 8.370 nan 0.000 0.432 82 L N 0.409 121.668 121.223 0.061 0.000 2.309 82 L HA 0.569 4.909 4.340 -0.001 0.000 0.282 82 L C 1.084 178.011 176.870 0.096 0.000 1.036 82 L CA -0.748 54.112 54.840 0.033 0.000 0.806 82 L CB 1.567 43.642 42.059 0.027 0.000 1.220 82 L HN -0.043 nan 8.230 nan 0.000 0.429 83 R N 1.891 122.401 120.500 0.017 0.000 2.720 83 R HA 0.650 4.989 4.340 -0.001 0.000 0.272 83 R C -1.494 174.817 176.300 0.018 0.000 0.991 83 R CA -0.653 55.512 56.100 0.108 0.000 1.010 83 R CB 1.782 32.117 30.300 0.059 0.000 1.141 83 R HN 0.246 nan 8.270 nan 0.000 0.494 84 F N 0.638 120.598 119.950 0.016 0.000 2.493 84 F HA 0.252 4.778 4.527 -0.000 0.000 0.329 84 F C 0.288 176.100 175.800 0.020 0.000 1.126 84 F CA -0.806 57.206 58.000 0.020 0.000 0.937 84 F CB 1.960 40.977 39.000 0.028 0.000 1.146 84 F HN 0.293 nan 8.300 nan 0.000 0.442 85 Q N 1.297 121.177 119.800 0.134 0.000 2.308 85 Q HA -0.022 4.318 4.340 -0.001 0.000 0.313 85 Q C 1.439 177.526 176.000 0.144 0.000 1.075 85 Q CA 0.511 56.377 55.803 0.106 0.000 0.995 85 Q CB 0.818 29.592 28.738 0.059 0.000 1.107 85 Q HN 0.906 nan 8.270 nan 0.000 0.380 86 S N 0.910 116.674 115.700 0.106 0.000 2.383 86 S HA -0.236 4.234 4.470 -0.001 0.000 0.229 86 S C 1.790 176.443 174.600 0.089 0.000 1.030 86 S CA 1.522 59.780 58.200 0.096 0.000 1.002 86 S CB -0.328 62.911 63.200 0.064 0.000 0.829 86 S HN 0.727 nan 8.310 nan 0.000 0.467 87 S N 1.928 117.673 115.700 0.075 0.000 2.474 87 S HA 0.214 4.683 4.470 -0.001 0.000 0.235 87 S C 1.910 176.561 174.600 0.084 0.000 0.997 87 S CA 0.627 58.865 58.200 0.062 0.000 0.949 87 S CB -0.684 62.542 63.200 0.044 0.000 0.766 87 S HN 0.825 nan 8.310 nan 0.000 0.517 88 A N 1.219 124.115 122.820 0.127 0.000 1.970 88 A HA 0.256 4.576 4.320 -0.001 0.000 0.216 88 A C 2.291 180.011 177.584 0.226 0.000 1.170 88 A CA 0.966 53.104 52.037 0.169 0.000 0.645 88 A CB -0.813 18.305 19.000 0.196 0.000 0.816 88 A HN 0.400 nan 8.150 nan 0.000 0.447 89 V N -0.433 119.615 119.914 0.223 0.000 2.223 89 V HA -0.310 3.810 4.120 -0.001 0.000 0.244 89 V C 2.533 178.721 176.094 0.158 0.000 1.045 89 V CA 2.438 64.852 62.300 0.191 0.000 1.000 89 V CB -0.631 31.264 31.823 0.121 0.000 0.635 89 V HN 0.555 nan 8.190 nan 0.000 0.445 90 M N 0.016 119.665 119.600 0.083 0.000 2.192 90 M HA -0.219 4.261 4.480 -0.001 0.000 0.259 90 M C 1.965 178.267 176.300 0.002 0.000 1.071 90 M CA 2.107 57.413 55.300 0.010 0.000 1.082 90 M CB -0.929 31.677 32.600 0.012 0.000 1.373 90 M HN 0.390 nan 8.290 nan 0.000 0.408 91 A N -0.655 122.194 122.820 0.049 0.000 1.841 91 A HA -0.120 4.200 4.320 -0.001 0.000 0.214 91 A C 2.145 179.760 177.584 0.052 0.000 1.195 91 A CA 1.545 53.608 52.037 0.044 0.000 0.611 91 A CB -1.013 18.021 19.000 0.058 0.000 0.835 91 A HN 0.465 nan 8.150 nan 0.000 0.443 92 L N -0.600 120.693 121.223 0.115 0.000 2.051 92 L HA -0.326 4.013 4.340 -0.001 0.000 0.214 92 L C 2.936 179.888 176.870 0.138 0.000 1.076 92 L CA 2.165 57.109 54.840 0.173 0.000 0.758 92 L CB -0.458 41.776 42.059 0.292 0.000 0.890 92 L HN 0.632 nan 8.230 nan 0.000 0.433 93 Q N -0.406 119.348 119.800 -0.077 0.000 2.016 93 Q HA -0.224 4.116 4.340 -0.001 0.000 0.200 93 Q C 2.184 178.021 176.000 -0.271 0.000 0.978 93 Q CA 1.341 56.777 55.803 -0.612 0.000 0.833 93 Q CB 0.063 28.140 28.738 -1.101 0.000 0.895 93 Q HN 0.352 nan 8.270 nan 0.000 0.427 94 E N 0.200 120.309 120.200 -0.151 0.000 2.114 94 E HA -0.236 4.114 4.350 -0.001 0.000 0.199 94 E C 1.777 178.363 176.600 -0.023 0.000 1.008 94 E CA 1.430 57.787 56.400 -0.072 0.000 0.810 94 E CB -0.283 29.394 29.700 -0.037 0.000 0.739 94 E HN 0.504 nan 8.360 nan 0.000 0.456 95 A N 0.341 123.162 122.820 0.001 0.000 2.014 95 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 95 A C 2.461 180.085 177.584 0.067 0.000 1.163 95 A CA 1.327 53.384 52.037 0.034 0.000 0.652 95 A CB -0.153 18.866 19.000 0.032 0.000 0.808 95 A HN 0.138 nan 8.150 nan 0.000 0.449 96 S N -0.210 115.531 115.700 0.069 0.000 2.348 96 S HA -0.101 4.368 4.470 -0.001 0.000 0.219 96 S C 1.886 176.579 174.600 0.154 0.000 1.033 96 S CA 1.212 59.495 58.200 0.139 0.000 0.974 96 S CB -0.272 63.063 63.200 0.224 0.000 0.868 96 S HN 0.681 nan 8.310 nan 0.000 0.459 97 E N 1.829 122.062 120.200 0.056 0.000 2.023 97 E HA -0.172 4.178 4.350 -0.001 0.000 0.196 97 E C 2.428 179.063 176.600 0.059 0.000 1.003 97 E CA 1.100 57.526 56.400 0.044 0.000 0.809 97 E CB -0.460 29.229 29.700 -0.018 0.000 0.755 97 E HN 0.453 nan 8.360 nan 0.000 0.449 98 A N 1.413 124.264 122.820 0.051 0.000 1.969 98 A HA -0.295 4.025 4.320 -0.001 0.000 0.223 98 A C 2.133 179.759 177.584 0.071 0.000 1.218 98 A CA 2.284 54.355 52.037 0.056 0.000 0.667 98 A CB -1.122 17.912 19.000 0.056 0.000 0.826 98 A HN 0.506 nan 8.150 nan 0.000 0.472 99 Y N -0.185 120.102 120.300 -0.023 0.000 2.220 99 Y HA 0.002 4.551 4.550 -0.001 0.000 0.291 99 Y C 1.889 177.734 175.900 -0.091 0.000 1.129 99 Y CA 1.752 59.826 58.100 -0.043 0.000 1.161 99 Y CB -0.224 38.216 38.460 -0.033 0.000 0.997 99 Y HN 0.206 nan 8.280 nan 0.000 0.522 100 L N -1.165 119.933 121.223 -0.208 0.000 2.209 100 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 100 L C 2.209 178.862 176.870 -0.361 0.000 1.094 100 L CA 0.512 55.075 54.840 -0.461 0.000 0.790 100 L CB -0.325 41.614 42.059 -0.200 0.000 0.932 100 L HN 0.094 nan 8.230 nan 0.000 0.447 101 V N -0.036 119.841 119.914 -0.062 0.000 2.453 101 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 101 V C 2.723 178.809 176.094 -0.013 0.000 1.048 101 V CA 1.600 63.945 62.300 0.075 0.000 1.049 101 V CB -0.783 31.089 31.823 0.082 0.000 0.672 101 V HN 0.438 nan 8.190 nan 0.000 0.457 102 A N 0.013 122.777 122.820 -0.094 0.000 1.902 102 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 102 A C 2.170 179.644 177.584 -0.184 0.000 1.181 102 A CA 2.053 54.029 52.037 -0.103 0.000 0.623 102 A CB -0.569 18.379 19.000 -0.088 0.000 0.818 102 A HN 0.430 nan 8.150 nan 0.000 0.443 103 L N -0.928 120.058 121.223 -0.396 0.000 1.970 103 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 103 L C 2.347 179.047 176.870 -0.284 0.000 1.071 103 L CA 2.144 56.698 54.840 -0.477 0.000 0.751 103 L CB -0.837 40.724 42.059 -0.830 0.000 0.889 103 L HN 0.460 nan 8.230 nan 0.000 0.432 104 F N -0.051 119.818 119.950 -0.134 0.000 2.087 104 F HA -0.350 4.177 4.527 -0.001 0.000 0.299 104 F C 2.500 178.263 175.800 -0.062 0.000 1.100 104 F CA 1.552 59.503 58.000 -0.082 0.000 1.226 104 F CB -0.573 38.386 39.000 -0.068 0.000 0.983 104 F HN 0.219 nan 8.300 nan 0.000 0.479 105 E N 0.420 120.690 120.200 0.116 0.000 2.082 105 E HA -0.293 4.056 4.350 -0.001 0.000 0.215 105 E C 1.766 178.381 176.600 0.025 0.000 1.048 105 E CA 2.117 58.547 56.400 0.050 0.000 0.869 105 E CB -0.144 29.566 29.700 0.015 0.000 0.773 105 E HN 0.368 nan 8.360 nan 0.000 0.466 106 D N -0.945 119.447 120.400 -0.013 0.000 2.234 106 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 106 D C 1.916 178.210 176.300 -0.011 0.000 0.962 106 D CA 1.046 55.033 54.000 -0.023 0.000 0.855 106 D CB -0.361 40.410 40.800 -0.049 0.000 0.951 106 D HN 0.199 nan 8.370 nan 0.000 0.500 107 T N 1.033 115.588 114.554 0.002 0.000 2.674 107 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 107 T C 1.697 176.429 174.700 0.053 0.000 1.039 107 T CA 0.972 63.092 62.100 0.034 0.000 1.150 107 T CB -0.384 68.536 68.868 0.086 0.000 0.864 107 T HN 0.232 nan 8.240 nan 0.000 0.427 108 N N 0.816 119.558 118.700 0.070 0.000 2.258 108 N HA -0.085 4.655 4.740 -0.001 0.000 0.187 108 N C 1.805 177.341 175.510 0.043 0.000 1.012 108 N CA 0.835 53.919 53.050 0.056 0.000 0.870 108 N CB -0.160 38.359 38.487 0.053 0.000 0.977 108 N HN 0.368 nan 8.380 nan 0.000 0.434 109 L N 0.032 121.276 121.223 0.034 0.000 2.217 109 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 109 L C 2.412 179.311 176.870 0.048 0.000 1.107 109 L CA 0.543 55.402 54.840 0.032 0.000 0.783 109 L CB -0.198 41.866 42.059 0.008 0.000 0.919 109 L HN 0.346 nan 8.230 nan 0.000 0.442 110 C N -0.574 118.750 119.300 0.040 0.000 2.457 110 C HA -0.020 4.440 4.460 -0.001 0.000 0.278 110 C C 3.079 178.128 174.990 0.098 0.000 1.309 110 C CA 0.561 59.614 59.018 0.058 0.000 1.735 110 C CB -0.718 27.039 27.740 0.027 0.000 1.992 110 C HN 0.603 nan 8.230 nan 0.000 0.493 111 A N 0.909 123.771 122.820 0.069 0.000 1.865 111 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 111 A C 1.905 179.526 177.584 0.062 0.000 1.191 111 A CA 1.717 53.789 52.037 0.058 0.000 0.623 111 A CB -0.719 18.306 19.000 0.042 0.000 0.826 111 A HN 0.599 nan 8.150 nan 0.000 0.444 112 I N -1.021 119.589 120.570 0.066 0.000 3.010 112 I HA -0.202 3.968 4.170 -0.001 0.000 0.271 112 I C 2.176 178.347 176.117 0.091 0.000 1.293 112 I CA 1.319 62.656 61.300 0.061 0.000 1.452 112 I CB -0.352 37.680 38.000 0.054 0.000 1.082 112 I HN 0.527 nan 8.210 nan 0.000 0.484 113 H N 1.023 120.097 119.070 0.007 0.000 2.431 113 H HA 0.196 4.752 4.556 -0.000 0.000 0.295 113 H C 1.849 177.180 175.328 0.006 0.000 1.038 113 H CA 1.031 57.082 56.048 0.006 0.000 1.360 113 H CB 0.296 30.062 29.762 0.006 0.000 1.433 113 H HN 0.197 nan 8.280 nan 0.000 0.536 114 A N 0.346 123.171 122.820 0.009 0.000 2.579 114 A HA 0.230 4.549 4.320 -0.001 0.000 0.273 114 A C 0.570 178.132 177.584 -0.037 0.000 1.363 114 A CA 0.101 52.113 52.037 -0.042 0.000 0.953 114 A CB -0.585 18.426 19.000 0.018 0.000 1.034 114 A HN 0.529 nan 8.150 nan 0.000 0.536 115 K N -1.010 119.363 120.400 -0.045 0.000 3.193 115 K HA -0.221 4.099 4.320 -0.001 0.000 0.294 115 K C 0.483 177.077 176.600 -0.010 0.000 1.185 115 K CA 1.450 57.719 56.287 -0.030 0.000 0.866 115 K CB -1.222 31.253 32.500 -0.042 0.000 1.227 115 K HN 0.705 nan 8.250 nan 0.000 0.467 116 R N -0.642 119.859 120.500 0.001 0.000 2.541 116 R HA 0.491 4.831 4.340 -0.001 0.000 0.254 116 R C 0.918 177.225 176.300 0.011 0.000 1.130 116 R CA -0.386 55.718 56.100 0.007 0.000 1.152 116 R CB 1.015 31.323 30.300 0.013 0.000 1.222 116 R HN -0.014 nan 8.270 nan 0.000 0.579 117 V N -0.236 119.684 119.914 0.010 0.000 3.380 117 V HA 0.060 4.180 4.120 -0.001 0.000 0.277 117 V C -0.533 175.564 176.094 0.006 0.000 1.590 117 V CA 0.592 62.897 62.300 0.008 0.000 1.019 117 V CB 1.539 33.365 31.823 0.004 0.000 0.828 117 V HN 0.753 nan 8.190 nan 0.000 0.427 118 T N 3.537 118.096 114.554 0.008 0.000 2.749 118 T HA 0.535 4.885 4.350 -0.001 0.000 0.287 118 T C -0.050 174.658 174.700 0.014 0.000 0.970 118 T CA -0.056 62.047 62.100 0.005 0.000 0.980 118 T CB 1.216 70.087 68.868 0.004 0.000 0.924 118 T HN 0.382 nan 8.240 nan 0.000 0.456 119 I N 1.346 121.926 120.570 0.015 0.000 2.638 119 I HA 0.645 4.814 4.170 -0.001 0.000 0.286 119 I C -0.373 175.766 176.117 0.037 0.000 1.088 119 I CA -0.458 60.863 61.300 0.035 0.000 1.397 119 I CB 0.569 38.603 38.000 0.056 0.000 1.414 119 I HN 0.514 nan 8.210 nan 0.000 0.566 120 M N 4.843 124.470 119.600 0.045 0.000 2.531 120 M HA 0.384 4.864 4.480 -0.001 0.000 0.286 120 M C -2.033 174.294 176.300 0.045 0.000 1.232 120 M CA -1.395 53.929 55.300 0.039 0.000 0.877 120 M CB 2.403 35.021 32.600 0.030 0.000 1.726 120 M HN 0.297 nan 8.290 nan 0.000 0.463 121 P HA -0.263 nan 4.420 nan 0.000 0.217 121 P C 0.786 178.104 177.300 0.030 0.000 1.162 121 P CA 1.937 65.059 63.100 0.037 0.000 0.901 121 P CB -0.144 31.574 31.700 0.030 0.000 0.793 122 K N -0.796 119.620 120.400 0.027 0.000 2.113 122 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 122 K C 1.583 178.199 176.600 0.026 0.000 1.047 122 K CA 2.006 58.308 56.287 0.024 0.000 0.928 122 K CB -1.043 31.472 32.500 0.024 0.000 0.716 122 K HN 0.096 nan 8.250 nan 0.000 0.446 123 D N 1.594 122.013 120.400 0.032 0.000 2.095 123 D HA -0.179 4.460 4.640 -0.001 0.000 0.192 123 D C 2.130 178.442 176.300 0.020 0.000 0.990 123 D CA 1.775 55.794 54.000 0.032 0.000 0.836 123 D CB -0.470 40.356 40.800 0.043 0.000 0.979 123 D HN 0.235 nan 8.370 nan 0.000 0.447 124 I N 1.135 121.718 120.570 0.023 0.000 2.188 124 I HA -0.413 3.757 4.170 -0.001 0.000 0.246 124 I C 2.611 178.724 176.117 -0.007 0.000 1.033 124 I CA 1.637 62.936 61.300 -0.003 0.000 1.307 124 I CB -0.376 37.625 38.000 0.002 0.000 1.005 124 I HN 0.136 nan 8.210 nan 0.000 0.421 125 Q N -0.217 119.586 119.800 0.006 0.000 2.084 125 Q HA -0.238 4.101 4.340 -0.001 0.000 0.202 125 Q C 2.294 178.296 176.000 0.004 0.000 0.978 125 Q CA 1.529 57.336 55.803 0.007 0.000 0.844 125 Q CB -0.227 28.518 28.738 0.013 0.000 0.898 125 Q HN 0.464 nan 8.270 nan 0.000 0.426 126 L N 0.561 121.786 121.223 0.004 0.000 2.046 126 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 126 L C 2.197 179.060 176.870 -0.013 0.000 1.077 126 L CA 1.846 56.685 54.840 -0.001 0.000 0.747 126 L CB -0.549 41.512 42.059 0.003 0.000 0.896 126 L HN 0.132 nan 8.230 nan 0.000 0.432 127 A N -0.395 122.414 122.820 -0.018 0.000 1.933 127 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 127 A C 2.411 179.982 177.584 -0.022 0.000 1.175 127 A CA 1.819 53.838 52.037 -0.030 0.000 0.628 127 A CB -0.523 18.450 19.000 -0.044 0.000 0.814 127 A HN 0.512 nan 8.150 nan 0.000 0.444 128 R N -1.279 119.214 120.500 -0.013 0.000 2.073 128 R HA -0.060 4.279 4.340 -0.001 0.000 0.229 128 R C 2.456 178.761 176.300 0.008 0.000 1.120 128 R CA 1.303 57.407 56.100 0.006 0.000 0.967 128 R CB -0.287 30.023 30.300 0.016 0.000 0.862 128 R HN 0.520 nan 8.270 nan 0.000 0.436 129 R N 1.326 121.828 120.500 0.004 0.000 2.103 129 R HA -0.111 4.229 4.340 -0.001 0.000 0.242 129 R C 1.958 178.258 176.300 0.000 0.000 1.142 129 R CA 1.526 57.629 56.100 0.004 0.000 0.960 129 R CB -0.335 29.967 30.300 0.003 0.000 0.858 129 R HN 0.192 nan 8.270 nan 0.000 0.439 130 I N -0.139 120.427 120.570 -0.007 0.000 2.333 130 I HA -0.149 4.021 4.170 -0.001 0.000 0.246 130 I C 2.238 178.351 176.117 -0.006 0.000 1.106 130 I CA 0.923 62.216 61.300 -0.012 0.000 1.411 130 I CB -0.224 37.761 38.000 -0.025 0.000 1.082 130 I HN 0.155 nan 8.210 nan 0.000 0.420 131 R N 0.985 121.484 120.500 -0.003 0.000 2.211 131 R HA -0.137 4.203 4.340 -0.001 0.000 0.240 131 R C 1.335 177.643 176.300 0.014 0.000 1.144 131 R CA 0.957 57.062 56.100 0.008 0.000 0.992 131 R CB -0.509 29.803 30.300 0.020 0.000 0.869 131 R HN 0.573 nan 8.270 nan 0.000 0.462 132 G N 1.439 110.246 108.800 0.011 0.000 2.198 132 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 132 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 132 G C -0.363 174.547 174.900 0.017 0.000 1.042 132 G CA 0.134 45.240 45.100 0.011 0.000 0.791 132 G HN 0.405 nan 8.290 nan 0.000 0.502 133 E N -0.746 119.470 120.200 0.025 0.000 2.349 133 E HA 0.677 5.027 4.350 -0.001 0.000 0.262 133 E C 0.789 177.402 176.600 0.023 0.000 1.088 133 E CA -0.233 56.186 56.400 0.031 0.000 0.899 133 E CB 0.746 30.481 29.700 0.058 0.000 1.044 133 E HN 0.398 nan 8.360 nan 0.000 0.420 134 R N 0.000 120.512 120.500 0.019 0.000 2.786 134 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 134 R CA 0.000 56.110 56.100 0.016 0.000 0.921 134 R CB 0.000 30.307 30.300 0.012 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535