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 3hdv_1_C DATA FIRST_RESID 65 DATA SEQUENCE VAARPLVLVV DDNAVNREAL ILYLKSRGID AVGADGAEEA RLYLHYQKRI DATA SEQUENCE GLXITDLRXQ PESGLDLIRT IRASERAALS IIVVSGDTDV EEAVDVXHLG DATA SEQUENCE VVDFLLKPVD LGKLLELVNK E 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 65 V HA 0.000 nan 4.120 nan 0.000 0.244 65 V C 0.000 176.094 176.094 0.000 0.000 1.182 65 V CA 0.000 62.300 62.300 0.000 0.000 1.235 65 V CB 0.000 31.823 31.823 0.000 0.000 1.184 66 A N -0.192 122.629 122.820 0.000 0.000 2.515 66 A HA 1.063 5.383 4.320 -0.000 0.000 0.298 66 A C -0.445 177.140 177.584 0.001 0.000 1.059 66 A CA 0.190 52.227 52.037 0.000 0.000 0.698 66 A CB 1.982 20.982 19.000 -0.000 0.000 1.289 66 A HN 1.928 nan 8.150 nan 0.000 0.404 67 A N 0.721 123.541 122.820 0.000 0.000 2.583 67 A HA 0.988 5.308 4.320 -0.000 0.000 0.299 67 A C -0.577 177.008 177.584 0.001 0.000 1.258 67 A CA -0.455 51.583 52.037 0.001 0.000 0.682 67 A CB 1.096 20.097 19.000 0.002 0.000 1.332 67 A HN 1.442 nan 8.150 nan 0.000 0.485 68 R N 0.411 120.912 120.500 0.001 0.000 2.585 68 R HA 0.436 4.775 4.340 -0.000 0.000 0.288 68 R C -3.088 173.212 176.300 0.000 0.000 1.194 68 R CA -1.021 55.079 56.100 0.000 0.000 1.006 68 R CB 1.709 32.010 30.300 0.001 0.000 1.229 68 R HN 0.635 nan 8.270 nan 0.000 0.412 69 P HA 0.135 nan 4.420 nan 0.000 0.271 69 P C -1.317 175.981 177.300 -0.005 0.000 1.216 69 P CA -0.469 62.630 63.100 -0.002 0.000 0.771 69 P CB 1.143 32.841 31.700 -0.003 0.000 0.864 70 L N 4.119 125.338 121.223 -0.006 0.000 2.385 70 L HA 0.442 4.781 4.340 -0.000 0.000 0.273 70 L C -1.077 175.779 176.870 -0.024 0.000 0.990 70 L CA -0.776 54.056 54.840 -0.014 0.000 0.821 70 L CB 2.181 44.236 42.059 -0.008 0.000 1.279 70 L HN 0.097 nan 8.230 nan 0.000 0.412 71 V N 5.539 125.431 119.914 -0.037 0.000 2.435 71 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 71 V C -0.420 175.623 176.094 -0.085 0.000 1.030 71 V CA -0.638 61.635 62.300 -0.044 0.000 0.881 71 V CB 1.588 33.394 31.823 -0.027 0.000 0.983 71 V HN 0.671 nan 8.190 nan 0.000 0.445 72 L N 6.850 128.016 121.223 -0.094 0.000 2.264 72 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 72 L C -0.344 176.465 176.870 -0.102 0.000 1.044 72 L CA 0.267 55.018 54.840 -0.148 0.000 0.807 72 L CB 1.423 43.411 42.059 -0.119 0.000 1.192 72 L HN 0.443 nan 8.230 nan 0.000 0.425 73 V N 6.467 126.313 119.914 -0.113 0.000 2.328 73 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 73 V C -0.306 175.752 176.094 -0.060 0.000 1.021 73 V CA -0.611 61.646 62.300 -0.072 0.000 0.838 73 V CB 1.498 33.286 31.823 -0.059 0.000 0.999 73 V HN 0.525 nan 8.190 nan 0.000 0.447 74 V N 4.705 124.593 119.914 -0.043 0.000 2.384 74 V HA 0.638 4.758 4.120 -0.000 0.000 0.287 74 V C -0.297 175.782 176.094 -0.025 0.000 1.020 74 V CA -0.270 62.016 62.300 -0.022 0.000 0.850 74 V CB 1.561 33.378 31.823 -0.010 0.000 0.987 74 V HN 0.932 nan 8.190 nan 0.000 0.436 75 D N 2.292 122.684 120.400 -0.013 0.000 2.622 75 D HA 0.234 4.873 4.640 -0.000 0.000 0.255 75 D C -0.989 175.309 176.300 -0.004 0.000 1.246 75 D CA -0.387 53.603 54.000 -0.016 0.000 0.795 75 D CB 3.040 43.826 40.800 -0.023 0.000 1.369 75 D HN 0.439 nan 8.370 nan 0.000 0.425 76 D N 0.559 120.956 120.400 -0.006 0.000 2.358 76 D HA 0.167 4.807 4.640 -0.000 0.000 0.224 76 D C -0.555 175.745 176.300 0.000 0.000 1.123 76 D CA 0.137 54.137 54.000 0.000 0.000 0.833 76 D CB -0.201 40.598 40.800 -0.001 0.000 0.946 76 D HN 0.257 nan 8.370 nan 0.000 0.505 77 N N -0.974 117.725 118.700 -0.002 0.000 2.454 77 N HA 0.374 5.113 4.740 -0.000 0.000 0.291 77 N C 0.485 175.994 175.510 -0.001 0.000 1.079 77 N CA -0.414 52.635 53.050 -0.002 0.000 0.893 77 N CB 1.340 39.823 38.487 -0.007 0.000 1.512 77 N HN -0.163 nan 8.380 nan 0.000 0.497 78 A N 2.232 125.055 122.820 0.004 0.000 1.933 78 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 78 A C 1.685 179.271 177.584 0.003 0.000 1.175 78 A CA 1.585 53.626 52.037 0.006 0.000 0.628 78 A CB -0.551 18.455 19.000 0.010 0.000 0.814 78 A HN 0.499 nan 8.150 nan 0.000 0.444 79 V N 0.927 120.841 119.914 0.001 0.000 2.343 79 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 79 V C 2.319 178.409 176.094 -0.006 0.000 1.051 79 V CA 2.042 64.342 62.300 -0.001 0.000 1.036 79 V CB -0.977 30.845 31.823 -0.002 0.000 0.654 79 V HN 0.539 nan 8.190 nan 0.000 0.451 80 N N 0.381 119.074 118.700 -0.011 0.000 2.069 80 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 80 N C 2.003 177.501 175.510 -0.020 0.000 1.031 80 N CA 1.503 54.541 53.050 -0.021 0.000 0.852 80 N CB -0.324 38.148 38.487 -0.025 0.000 1.018 80 N HN 0.490 nan 8.380 nan 0.000 0.423 81 R N 0.569 121.061 120.500 -0.014 0.000 2.073 81 R HA -0.109 4.230 4.340 -0.000 0.000 0.234 81 R C 1.976 178.272 176.300 -0.007 0.000 1.134 81 R CA 1.094 57.185 56.100 -0.014 0.000 0.952 81 R CB -0.244 30.051 30.300 -0.009 0.000 0.850 81 R HN 0.166 nan 8.270 nan 0.000 0.433 82 E N 1.049 121.249 120.200 0.001 0.000 2.077 82 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 82 E C 1.810 178.421 176.600 0.018 0.000 0.989 82 E CA 1.565 57.970 56.400 0.009 0.000 0.800 82 E CB -0.218 29.488 29.700 0.011 0.000 0.746 82 E HN 0.312 nan 8.360 nan 0.000 0.452 83 A N 0.208 123.035 122.820 0.012 0.000 1.873 83 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 83 A C 2.185 179.793 177.584 0.039 0.000 1.193 83 A CA 1.739 53.787 52.037 0.018 0.000 0.629 83 A CB -0.835 18.158 19.000 -0.012 0.000 0.826 83 A HN 0.334 nan 8.150 nan 0.000 0.447 84 L N -0.448 120.782 121.223 0.012 0.000 2.056 84 L HA -0.071 4.268 4.340 -0.000 0.000 0.207 84 L C 2.423 179.337 176.870 0.073 0.000 1.078 84 L CA 1.456 56.312 54.840 0.028 0.000 0.749 84 L CB -0.562 41.488 42.059 -0.015 0.000 0.901 84 L HN 0.424 nan 8.230 nan 0.000 0.433 85 I N -1.274 119.317 120.570 0.035 0.000 2.127 85 I HA -0.337 3.832 4.170 -0.000 0.000 0.241 85 I C 2.384 178.528 176.117 0.044 0.000 1.075 85 I CA 1.173 62.488 61.300 0.025 0.000 1.334 85 I CB -0.457 37.543 38.000 0.001 0.000 1.040 85 I HN 0.231 nan 8.210 nan 0.000 0.405 86 L N 0.037 121.292 121.223 0.053 0.000 2.042 86 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 86 L C 2.464 179.380 176.870 0.077 0.000 1.076 86 L CA 1.913 56.785 54.840 0.053 0.000 0.749 86 L CB -0.940 41.150 42.059 0.052 0.000 0.893 86 L HN 0.235 nan 8.230 nan 0.000 0.432 87 Y N -0.621 119.670 120.300 -0.014 0.000 2.181 87 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 87 Y C 2.231 178.123 175.900 -0.014 0.000 1.146 87 Y CA 1.968 60.060 58.100 -0.013 0.000 1.164 87 Y CB -0.134 38.318 38.460 -0.014 0.000 0.982 87 Y HN 0.196 nan 8.280 nan 0.000 0.515 88 L N -0.235 121.060 121.223 0.119 0.000 2.027 88 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 88 L C 2.472 179.319 176.870 -0.038 0.000 1.074 88 L CA 1.486 56.346 54.840 0.034 0.000 0.745 88 L CB -0.498 41.595 42.059 0.057 0.000 0.898 88 L HN 0.081 nan 8.230 nan 0.000 0.433 89 K N -0.011 120.376 120.400 -0.022 0.000 2.057 89 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 89 K C 2.212 178.779 176.600 -0.055 0.000 1.049 89 K CA 1.713 57.982 56.287 -0.030 0.000 0.931 89 K CB -0.242 32.250 32.500 -0.014 0.000 0.714 89 K HN 0.330 nan 8.250 nan 0.000 0.440 90 S N 0.669 116.323 115.700 -0.077 0.000 2.595 90 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 90 S C 1.368 175.886 174.600 -0.137 0.000 0.974 90 S CA 0.702 58.842 58.200 -0.100 0.000 0.942 90 S CB -0.027 63.108 63.200 -0.108 0.000 0.766 90 S HN 0.190 nan 8.310 nan 0.000 0.536 91 R N -0.154 120.255 120.500 -0.150 0.000 2.629 91 R HA 0.366 4.706 4.340 -0.000 0.000 0.386 91 R C 1.151 177.402 176.300 -0.082 0.000 1.071 91 R CA 0.372 56.386 56.100 -0.143 0.000 1.104 91 R CB 0.441 30.616 30.300 -0.207 0.000 1.370 91 R HN 0.448 nan 8.270 nan 0.000 0.574 92 G N 1.113 109.876 108.800 -0.062 0.000 2.148 92 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 92 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 92 G C 0.067 174.949 174.900 -0.029 0.000 0.981 92 G CA -0.013 45.063 45.100 -0.039 0.000 0.670 92 G HN 0.282 nan 8.290 nan 0.000 0.528 93 I N 1.515 122.067 120.570 -0.030 0.000 2.355 93 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 93 I C -0.310 175.798 176.117 -0.015 0.000 0.999 93 I CA -1.005 60.284 61.300 -0.018 0.000 1.163 93 I CB 1.155 39.149 38.000 -0.011 0.000 1.316 93 I HN -0.073 nan 8.210 nan 0.000 0.454 94 D N 6.012 126.404 120.400 -0.013 0.000 2.455 94 D HA 0.371 5.010 4.640 -0.000 0.000 0.241 94 D C -0.105 176.181 176.300 -0.022 0.000 1.138 94 D CA 0.528 54.520 54.000 -0.014 0.000 0.877 94 D CB 1.530 42.324 40.800 -0.010 0.000 1.187 94 D HN 0.632 nan 8.370 nan 0.000 0.451 95 A N 1.541 124.344 122.820 -0.030 0.000 2.549 95 A HA 0.616 4.936 4.320 -0.000 0.000 0.297 95 A C -0.563 176.972 177.584 -0.082 0.000 1.061 95 A CA -0.725 51.279 52.037 -0.054 0.000 0.690 95 A CB 1.540 20.519 19.000 -0.036 0.000 1.287 95 A HN 0.326 nan 8.150 nan 0.000 0.402 96 V N -0.988 118.827 119.914 -0.164 0.000 3.046 96 V HA 1.014 5.134 4.120 -0.000 0.000 0.316 96 V C 0.294 176.209 176.094 -0.298 0.000 1.104 96 V CA -0.270 61.878 62.300 -0.254 0.000 1.006 96 V CB 1.540 33.064 31.823 -0.498 0.000 1.058 96 V HN 1.612 nan 8.190 nan 0.000 0.440 97 G N 0.021 108.682 108.800 -0.231 0.000 2.448 97 G HA2 0.833 4.793 3.960 -0.000 0.000 0.324 97 G HA3 0.833 4.793 3.960 -0.000 0.000 0.324 97 G C -0.762 174.116 174.900 -0.037 0.000 1.203 97 G CA -0.371 44.656 45.100 -0.122 0.000 0.954 97 G HN 1.552 nan 8.290 nan 0.000 0.480 98 A N 1.428 124.256 122.820 0.013 0.000 2.371 98 A HA 0.601 4.920 4.320 -0.000 0.000 0.311 98 A C 0.219 177.851 177.584 0.079 0.000 1.068 98 A CA -0.570 51.551 52.037 0.139 0.000 0.744 98 A CB 1.581 20.685 19.000 0.173 0.000 1.239 98 A HN 0.683 nan 8.150 nan 0.000 0.435 99 D N 1.205 121.656 120.400 0.084 0.000 2.325 99 D HA 0.417 5.057 4.640 -0.000 0.000 0.234 99 D C 0.510 176.832 176.300 0.037 0.000 1.122 99 D CA 0.698 54.727 54.000 0.049 0.000 0.850 99 D CB 0.137 40.964 40.800 0.044 0.000 0.921 99 D HN 1.099 nan 8.370 nan 0.000 0.513 100 G N -1.819 107.007 108.800 0.042 0.000 2.320 100 G HA2 0.380 4.340 3.960 -0.000 0.000 0.297 100 G HA3 0.380 4.340 3.960 -0.000 0.000 0.297 100 G C 0.405 175.328 174.900 0.039 0.000 1.344 100 G CA -0.217 44.902 45.100 0.031 0.000 0.851 100 G HN 0.218 nan 8.290 nan 0.000 0.567 101 A N -0.531 122.306 122.820 0.029 0.000 1.908 101 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 101 A C 2.006 179.612 177.584 0.036 0.000 1.181 101 A CA 2.414 54.468 52.037 0.029 0.000 0.627 101 A CB -0.486 18.526 19.000 0.020 0.000 0.818 101 A HN 0.637 nan 8.150 nan 0.000 0.445 102 E N -0.453 119.766 120.200 0.032 0.000 2.051 102 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 102 E C 1.985 178.614 176.600 0.048 0.000 0.991 102 E CA 1.408 57.826 56.400 0.029 0.000 0.799 102 E CB -0.382 29.329 29.700 0.019 0.000 0.748 102 E HN 0.844 nan 8.360 nan 0.000 0.449 103 E N 0.619 120.858 120.200 0.065 0.000 2.153 103 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 103 E C 2.008 178.719 176.600 0.185 0.000 0.988 103 E CA 0.821 57.284 56.400 0.104 0.000 0.811 103 E CB 0.004 29.772 29.700 0.113 0.000 0.746 103 E HN 0.186 nan 8.360 nan 0.000 0.466 104 A N 1.378 124.290 122.820 0.152 0.000 1.892 104 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 104 A C 2.156 179.832 177.584 0.154 0.000 1.188 104 A CA 1.657 53.787 52.037 0.155 0.000 0.631 104 A CB -0.512 18.535 19.000 0.079 0.000 0.822 104 A HN 0.183 nan 8.150 nan 0.000 0.447 105 R N -0.814 119.745 120.500 0.099 0.000 2.092 105 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 105 R C 2.118 178.464 176.300 0.076 0.000 1.119 105 R CA 1.263 57.404 56.100 0.069 0.000 0.970 105 R CB -0.472 29.845 30.300 0.028 0.000 0.864 105 R HN 0.543 nan 8.270 nan 0.000 0.440 106 L N -0.829 120.446 121.223 0.086 0.000 1.994 106 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 106 L C 2.204 179.186 176.870 0.187 0.000 1.071 106 L CA 1.463 56.366 54.840 0.105 0.000 0.745 106 L CB -0.608 41.517 42.059 0.109 0.000 0.892 106 L HN 0.137 nan 8.230 nan 0.000 0.431 107 Y N 0.125 120.524 120.300 0.164 0.000 2.207 107 Y HA -0.255 4.294 4.550 -0.001 0.000 0.287 107 Y C 2.437 178.402 175.900 0.108 0.000 1.156 107 Y CA 1.404 59.594 58.100 0.150 0.000 1.182 107 Y CB -0.342 38.171 38.460 0.089 0.000 0.979 107 Y HN 0.077 nan 8.280 nan 0.000 0.521 108 L N -1.392 119.973 121.223 0.238 0.000 2.093 108 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 108 L C 2.588 179.502 176.870 0.073 0.000 1.085 108 L CA 1.443 56.363 54.840 0.132 0.000 0.755 108 L CB -0.669 41.444 42.059 0.090 0.000 0.904 108 L HN 0.389 nan 8.230 nan 0.000 0.435 109 H N -0.248 118.777 119.070 -0.076 0.000 2.293 109 H HA -0.208 4.347 4.556 -0.001 0.000 0.300 109 H C 1.913 177.101 175.328 -0.234 0.000 1.082 109 H CA 2.168 58.071 56.048 -0.241 0.000 1.308 109 H CB 0.085 29.560 29.762 -0.477 0.000 1.375 109 H HN 0.275 nan 8.280 nan 0.000 0.495 110 Y N -0.043 120.287 120.300 0.050 0.000 2.517 110 Y HA 0.147 4.696 4.550 -0.000 0.000 0.281 110 Y C 0.792 176.693 175.900 0.001 0.000 1.125 110 Y CA 0.218 58.313 58.100 -0.009 0.000 1.283 110 Y CB 0.616 39.096 38.460 0.033 0.000 1.042 110 Y HN 0.115 nan 8.280 nan 0.000 0.547 111 Q N 1.146 121.053 119.800 0.179 0.000 2.558 111 Q HA 0.230 4.570 4.340 -0.000 0.000 0.252 111 Q C -0.719 175.332 176.000 0.085 0.000 1.015 111 Q CA -0.384 55.511 55.803 0.152 0.000 0.720 111 Q CB 1.847 30.729 28.738 0.240 0.000 1.215 111 Q HN 0.189 nan 8.270 nan 0.000 0.500 112 K N 0.551 120.974 120.400 0.038 0.000 2.155 112 K HA 0.360 4.680 4.320 -0.000 0.000 0.237 112 K C 0.756 177.374 176.600 0.031 0.000 1.040 112 K CA 0.010 56.312 56.287 0.024 0.000 0.912 112 K CB 0.769 33.270 32.500 0.002 0.000 1.137 112 K HN 0.561 nan 8.250 nan 0.000 0.498 113 R N -0.521 119.991 120.500 0.020 0.000 2.658 113 R HA -0.151 4.189 4.340 -0.000 0.000 0.310 113 R C -0.465 175.845 176.300 0.016 0.000 0.508 113 R CA 0.857 56.968 56.100 0.018 0.000 1.522 113 R CB -1.472 28.843 30.300 0.025 0.000 1.547 113 R HN 0.623 nan 8.270 nan 0.000 0.384 114 I N 1.897 122.481 120.570 0.023 0.000 2.907 114 I HA -0.080 4.089 4.170 -0.000 0.000 0.285 114 I C 1.653 177.775 176.117 0.008 0.000 1.189 114 I CA 1.324 62.632 61.300 0.013 0.000 1.376 114 I CB 0.770 38.785 38.000 0.026 0.000 1.420 114 I HN 0.503 nan 8.210 nan 0.000 0.544 115 G N 6.579 115.380 108.800 0.001 0.000 3.020 115 G HA2 0.336 4.296 3.960 -0.000 0.000 0.217 115 G HA3 0.336 4.296 3.960 -0.000 0.000 0.217 115 G C -0.081 174.819 174.900 0.000 0.000 1.144 115 G CA 0.141 45.242 45.100 0.002 0.000 0.760 115 G HN 0.457 nan 8.290 nan 0.000 0.548 119 T N 3.008 117.519 114.554 -0.072 0.000 2.907 119 T HA 0.398 4.748 4.350 -0.000 0.000 0.292 119 T C -1.123 173.513 174.700 -0.107 0.000 1.043 119 T CA -0.344 61.713 62.100 -0.072 0.000 1.003 119 T CB 2.119 70.956 68.868 -0.053 0.000 1.084 119 T HN 0.589 nan 8.240 nan 0.000 0.483 120 D N 1.309 121.656 120.400 -0.088 0.000 2.383 120 D HA 0.301 4.940 4.640 -0.000 0.000 0.248 120 D C 1.135 177.379 176.300 -0.094 0.000 1.170 120 D CA -0.380 53.559 54.000 -0.101 0.000 0.977 120 D CB 1.081 41.841 40.800 -0.066 0.000 1.120 120 D HN 0.458 nan 8.370 nan 0.000 0.481 121 L N 0.603 121.767 121.223 -0.097 0.000 2.298 121 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 121 L C 1.347 178.205 176.870 -0.019 0.000 1.084 121 L CA 0.140 54.948 54.840 -0.053 0.000 0.816 121 L CB -0.011 42.023 42.059 -0.041 0.000 0.967 121 L HN 0.131 nan 8.230 nan 0.000 0.460 125 P HA -0.062 nan 4.420 nan 0.000 0.222 125 P C -0.481 176.824 177.300 0.008 0.000 1.153 125 P CA 0.869 63.973 63.100 0.007 0.000 0.798 125 P CB 0.568 32.272 31.700 0.007 0.000 0.796 126 E N 0.858 121.063 120.200 0.009 0.000 2.166 126 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 126 E C -0.103 176.503 176.600 0.010 0.000 0.941 126 E CA -0.569 55.837 56.400 0.010 0.000 0.784 126 E CB 1.216 30.922 29.700 0.011 0.000 1.115 126 E HN 0.100 nan 8.360 nan 0.000 0.399 127 S N 2.133 117.839 115.700 0.011 0.000 2.614 127 S HA 0.219 4.689 4.470 -0.000 0.000 0.265 127 S C 1.309 175.914 174.600 0.008 0.000 1.303 127 S CA -0.224 57.982 58.200 0.010 0.000 1.000 127 S CB 1.474 64.683 63.200 0.016 0.000 0.935 127 S HN 0.665 nan 8.310 nan 0.000 0.551 128 G N 0.308 109.109 108.800 0.001 0.000 2.442 128 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 128 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 128 G C 1.195 176.100 174.900 0.008 0.000 1.141 128 G CA 0.958 46.055 45.100 -0.006 0.000 0.763 128 G HN 0.701 nan 8.290 nan 0.000 0.554 129 L N 0.871 122.107 121.223 0.022 0.000 2.017 129 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 129 L C 2.128 179.017 176.870 0.031 0.000 1.073 129 L CA 2.262 57.125 54.840 0.039 0.000 0.745 129 L CB -0.603 41.488 42.059 0.053 0.000 0.894 129 L HN 0.063 nan 8.230 nan 0.000 0.432 130 D N -0.407 120.008 120.400 0.024 0.000 2.116 130 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 130 D C 2.180 178.491 176.300 0.018 0.000 0.998 130 D CA 1.750 55.761 54.000 0.020 0.000 0.836 130 D CB -0.397 40.413 40.800 0.016 0.000 0.951 130 D HN 0.351 nan 8.370 nan 0.000 0.449 131 L N 0.896 122.128 121.223 0.016 0.000 1.989 131 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 131 L C 2.172 179.053 176.870 0.018 0.000 1.071 131 L CA 1.539 56.389 54.840 0.016 0.000 0.749 131 L CB -0.694 41.373 42.059 0.013 0.000 0.890 131 L HN 0.042 nan 8.230 nan 0.000 0.431 132 I N -0.773 119.809 120.570 0.019 0.000 2.208 132 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 132 I C 2.680 178.813 176.117 0.027 0.000 1.097 132 I CA 1.399 62.713 61.300 0.024 0.000 1.363 132 I CB -0.413 37.605 38.000 0.031 0.000 1.051 132 I HN 0.271 nan 8.210 nan 0.000 0.413 133 R N 0.479 120.995 120.500 0.027 0.000 2.080 133 R HA -0.191 4.148 4.340 -0.000 0.000 0.236 133 R C 2.541 178.852 176.300 0.019 0.000 1.137 133 R CA 2.372 58.487 56.100 0.025 0.000 0.943 133 R CB -0.977 29.337 30.300 0.023 0.000 0.846 133 R HN 0.547 nan 8.270 nan 0.000 0.431 134 T N -0.360 114.204 114.554 0.016 0.000 2.720 134 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 134 T C 1.982 176.691 174.700 0.014 0.000 1.037 134 T CA 1.344 63.452 62.100 0.013 0.000 1.144 134 T CB -0.416 68.458 68.868 0.010 0.000 0.864 134 T HN 0.160 nan 8.240 nan 0.000 0.444 135 I N 0.778 121.358 120.570 0.017 0.000 2.226 135 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 135 I C 3.079 179.206 176.117 0.018 0.000 1.100 135 I CA 1.138 62.450 61.300 0.019 0.000 1.374 135 I CB -0.315 37.697 38.000 0.020 0.000 1.057 135 I HN 0.125 nan 8.210 nan 0.000 0.413 136 R N 0.995 121.507 120.500 0.020 0.000 2.189 136 R HA 0.012 4.352 4.340 -0.000 0.000 0.223 136 R C 1.672 177.982 176.300 0.016 0.000 1.092 136 R CA 1.093 57.205 56.100 0.020 0.000 0.989 136 R CB -0.624 29.691 30.300 0.025 0.000 0.876 136 R HN 0.316 nan 8.270 nan 0.000 0.457 137 A N 1.071 123.899 122.820 0.014 0.000 2.411 137 A HA 0.134 4.454 4.320 -0.000 0.000 0.251 137 A C 0.576 178.165 177.584 0.009 0.000 1.317 137 A CA -0.038 52.005 52.037 0.010 0.000 0.904 137 A CB -0.133 18.872 19.000 0.008 0.000 0.993 137 A HN 0.288 nan 8.150 nan 0.000 0.504 138 S N -1.833 113.873 115.700 0.011 0.000 2.810 138 S HA 0.428 4.898 4.470 -0.000 0.000 0.315 138 S C 0.403 175.009 174.600 0.010 0.000 1.138 138 S CA -0.355 57.852 58.200 0.011 0.000 0.889 138 S CB 0.717 63.925 63.200 0.013 0.000 1.236 138 S HN 0.238 nan 8.310 nan 0.000 0.548 139 E N -0.232 119.975 120.200 0.010 0.000 2.338 139 E HA 0.001 4.350 4.350 -0.000 0.000 0.197 139 E C 1.151 177.755 176.600 0.007 0.000 1.007 139 E CA 0.466 56.870 56.400 0.007 0.000 0.849 139 E CB -0.078 29.625 29.700 0.005 0.000 0.774 139 E HN 0.369 nan 8.360 nan 0.000 0.506 140 R N 0.388 120.894 120.500 0.010 0.000 2.363 140 R HA 0.151 4.490 4.340 -0.000 0.000 0.236 140 R C 1.368 177.675 176.300 0.013 0.000 0.966 140 R CA 0.288 56.394 56.100 0.011 0.000 1.100 140 R CB -0.365 29.945 30.300 0.016 0.000 1.125 140 R HN 0.106 nan 8.270 nan 0.000 0.514 141 A N -0.057 122.770 122.820 0.012 0.000 2.032 141 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 141 A C 1.919 179.512 177.584 0.015 0.000 1.165 141 A CA 1.817 53.862 52.037 0.014 0.000 0.645 141 A CB -0.394 18.613 19.000 0.013 0.000 0.807 141 A HN 0.366 nan 8.150 nan 0.000 0.453 142 A N -1.298 121.529 122.820 0.012 0.000 2.307 142 A HA 0.462 4.781 4.320 -0.000 0.000 0.218 142 A C 0.701 178.292 177.584 0.012 0.000 1.228 142 A CA -0.317 51.728 52.037 0.012 0.000 0.857 142 A CB -0.453 18.553 19.000 0.010 0.000 0.897 142 A HN 0.545 nan 8.150 nan 0.000 0.495 143 L N 1.432 122.663 121.223 0.012 0.000 2.601 143 L HA 0.086 4.426 4.340 -0.000 0.000 0.277 143 L C 0.299 177.176 176.870 0.011 0.000 1.219 143 L CA 0.349 55.196 54.840 0.011 0.000 0.915 143 L CB 0.006 42.073 42.059 0.013 0.000 1.160 143 L HN 0.188 nan 8.230 nan 0.000 0.494 144 S N 6.620 122.325 115.700 0.009 0.000 2.515 144 S HA 0.329 4.799 4.470 -0.000 0.000 0.285 144 S C -0.008 174.595 174.600 0.005 0.000 1.265 144 S CA 0.024 58.229 58.200 0.008 0.000 1.079 144 S CB -0.270 62.934 63.200 0.007 0.000 0.877 144 S HN 0.485 nan 8.310 nan 0.000 0.493 145 I N 4.151 124.725 120.570 0.007 0.000 2.436 145 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 145 I C -0.490 175.625 176.117 -0.005 0.000 1.010 145 I CA -0.412 60.888 61.300 -0.001 0.000 1.098 145 I CB 1.458 39.459 38.000 0.003 0.000 1.266 145 I HN 0.447 nan 8.210 nan 0.000 0.434 146 I N 6.331 126.888 120.570 -0.022 0.000 2.377 146 I HA 0.372 4.541 4.170 -0.000 0.000 0.293 146 I C -0.396 175.670 176.117 -0.084 0.000 0.987 146 I CA -0.910 60.370 61.300 -0.034 0.000 1.185 146 I CB 2.027 40.011 38.000 -0.028 0.000 1.341 146 I HN 0.181 nan 8.210 nan 0.000 0.455 147 V N 7.214 127.041 119.914 -0.145 0.000 2.407 147 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 147 V C -0.071 175.821 176.094 -0.336 0.000 1.037 147 V CA -0.524 61.590 62.300 -0.310 0.000 0.900 147 V CB 1.745 33.220 31.823 -0.580 0.000 0.983 147 V HN 0.389 nan 8.190 nan 0.000 0.459 148 V N 4.483 124.239 119.914 -0.264 0.000 2.305 148 V HA 0.368 4.487 4.120 -0.000 0.000 0.275 148 V C 0.125 176.096 176.094 -0.206 0.000 1.020 148 V CA -0.123 62.056 62.300 -0.202 0.000 0.811 148 V CB 1.442 33.190 31.823 -0.125 0.000 1.031 148 V HN 0.845 nan 8.190 nan 0.000 0.439 149 S N 3.466 119.021 115.700 -0.241 0.000 2.509 149 S HA 0.766 5.236 4.470 -0.000 0.000 0.297 149 S C 0.711 175.270 174.600 -0.067 0.000 1.118 149 S CA 0.132 58.221 58.200 -0.185 0.000 1.074 149 S CB 1.548 64.587 63.200 -0.268 0.000 1.038 149 S HN 0.872 nan 8.310 nan 0.000 0.498 150 G N 2.002 110.776 108.800 -0.044 0.000 2.481 150 G HA2 0.188 4.147 3.960 -0.000 0.000 0.251 150 G HA3 0.188 4.147 3.960 -0.000 0.000 0.251 150 G C -0.676 174.233 174.900 0.015 0.000 1.492 150 G CA -0.480 44.612 45.100 -0.013 0.000 1.060 150 G HN 0.727 nan 8.290 nan 0.000 0.553 151 D N -0.034 120.378 120.400 0.019 0.000 2.533 151 D HA 0.370 5.010 4.640 -0.000 0.000 0.236 151 D C 0.623 176.953 176.300 0.050 0.000 1.137 151 D CA 0.864 54.884 54.000 0.032 0.000 0.867 151 D CB 1.155 41.968 40.800 0.022 0.000 1.170 151 D HN 0.342 nan 8.370 nan 0.000 0.474 152 T N 0.423 115.019 114.554 0.071 0.000 2.645 152 T HA 0.528 4.877 4.350 -0.000 0.000 0.300 152 T C -1.919 172.823 174.700 0.069 0.000 1.210 152 T CA -0.636 61.522 62.100 0.097 0.000 1.034 152 T CB 1.240 70.228 68.868 0.200 0.000 1.537 152 T HN 0.486 nan 8.240 nan 0.000 0.492 153 D N -0.987 119.450 120.400 0.062 0.000 2.643 153 D HA 0.474 5.114 4.640 -0.000 0.000 0.283 153 D C 0.837 177.131 176.300 -0.010 0.000 1.242 153 D CA -0.650 53.363 54.000 0.022 0.000 0.863 153 D CB 0.525 41.336 40.800 0.018 0.000 1.382 153 D HN 0.247 nan 8.370 nan 0.000 0.444 154 V N 0.082 119.977 119.914 -0.031 0.000 2.343 154 V HA -0.209 3.910 4.120 -0.000 0.000 0.247 154 V C 1.974 178.035 176.094 -0.055 0.000 1.051 154 V CA 2.016 64.277 62.300 -0.065 0.000 1.036 154 V CB -0.742 31.050 31.823 -0.052 0.000 0.654 154 V HN 0.562 nan 8.190 nan 0.000 0.451 155 E N -0.466 119.723 120.200 -0.018 0.000 2.106 155 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 155 E C 2.251 178.859 176.600 0.015 0.000 0.984 155 E CA 1.117 57.517 56.400 0.001 0.000 0.806 155 E CB -0.084 29.623 29.700 0.012 0.000 0.750 155 E HN 0.659 nan 8.360 nan 0.000 0.458 156 E N 0.760 120.975 120.200 0.026 0.000 2.072 156 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 156 E C 2.065 178.703 176.600 0.063 0.000 0.985 156 E CA 0.837 57.275 56.400 0.063 0.000 0.801 156 E CB -0.008 29.746 29.700 0.090 0.000 0.750 156 E HN 0.182 nan 8.360 nan 0.000 0.452 157 A N 0.522 123.312 122.820 -0.050 0.000 1.933 157 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 157 A C 2.381 179.821 177.584 -0.241 0.000 1.175 157 A CA 1.340 53.171 52.037 -0.343 0.000 0.628 157 A CB -0.610 17.935 19.000 -0.757 0.000 0.814 157 A HN 0.218 nan 8.150 nan 0.000 0.444 158 V N 0.570 120.398 119.914 -0.143 0.000 2.358 158 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 158 V C 2.199 178.309 176.094 0.027 0.000 1.047 158 V CA 2.270 64.507 62.300 -0.104 0.000 1.035 158 V CB -0.793 31.002 31.823 -0.048 0.000 0.658 158 V HN 0.505 nan 8.190 nan 0.000 0.452 159 D N 0.013 120.474 120.400 0.102 0.000 2.104 159 D HA -0.097 4.542 4.640 -0.000 0.000 0.194 159 D C 1.223 177.610 176.300 0.146 0.000 0.994 159 D CA 0.908 55.001 54.000 0.156 0.000 0.830 159 D CB -0.461 40.400 40.800 0.102 0.000 0.959 159 D HN 0.293 nan 8.370 nan 0.000 0.452 163 L N 0.695 122.005 121.223 0.145 0.000 2.599 163 L HA 0.202 4.541 4.340 -0.000 0.000 0.230 163 L C 1.382 178.294 176.870 0.070 0.000 1.141 163 L CA 1.106 56.004 54.840 0.096 0.000 0.877 163 L CB 0.321 42.429 42.059 0.083 0.000 1.009 163 L HN 0.523 nan 8.230 nan 0.000 0.447 164 G N 0.359 109.198 108.800 0.064 0.000 2.134 164 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.209 164 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.209 164 G C 0.342 175.268 174.900 0.044 0.000 0.993 164 G CA 0.034 45.161 45.100 0.046 0.000 0.669 164 G HN 0.211 nan 8.290 nan 0.000 0.519 165 V N -1.239 118.710 119.914 0.058 0.000 3.178 165 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 165 V C 1.708 177.833 176.094 0.050 0.000 1.107 165 V CA 0.578 62.913 62.300 0.058 0.000 1.195 165 V CB 1.222 33.094 31.823 0.082 0.000 0.993 165 V HN 0.480 nan 8.190 nan 0.000 0.493 166 V N 1.474 121.411 119.914 0.039 0.000 2.323 166 V HA 0.081 4.200 4.120 -0.000 0.000 0.244 166 V C 0.900 177.020 176.094 0.043 0.000 1.041 166 V CA 2.293 64.612 62.300 0.032 0.000 1.025 166 V CB -0.752 31.083 31.823 0.021 0.000 0.656 166 V HN 1.179 nan 8.190 nan 0.000 0.451 167 D N -3.163 117.272 120.400 0.058 0.000 2.692 167 D HA 0.356 4.996 4.640 -0.000 0.000 0.303 167 D C -1.788 174.599 176.300 0.145 0.000 1.278 167 D CA -0.554 53.500 54.000 0.090 0.000 0.852 167 D CB 2.238 43.074 40.800 0.059 0.000 1.375 167 D HN -0.033 nan 8.370 nan 0.000 0.453 168 F N 1.674 121.615 119.950 -0.015 0.000 2.831 168 F HA 0.492 5.019 4.527 0.000 0.000 0.346 168 F C -1.826 173.964 175.800 -0.016 0.000 1.224 168 F CA -0.647 57.344 58.000 -0.015 0.000 1.048 168 F CB 0.651 39.641 39.000 -0.017 0.000 1.339 168 F HN 0.126 nan 8.300 nan 0.000 0.514 169 L N 5.691 126.955 121.223 0.068 0.000 2.342 169 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 169 L C -0.795 176.092 176.870 0.030 0.000 1.008 169 L CA -0.673 54.206 54.840 0.066 0.000 0.818 169 L CB 2.009 44.063 42.059 -0.008 0.000 1.296 169 L HN 0.534 nan 8.230 nan 0.000 0.427 170 L N 2.096 123.360 121.223 0.068 0.000 2.309 170 L HA 0.453 4.793 4.340 -0.000 0.000 0.282 170 L C 0.197 177.067 176.870 0.000 0.000 1.036 170 L CA -0.794 54.075 54.840 0.049 0.000 0.806 170 L CB 1.157 43.267 42.059 0.085 0.000 1.220 170 L HN 0.511 nan 8.230 nan 0.000 0.429 171 K N 3.050 123.440 120.400 -0.017 0.000 2.295 171 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 171 K C -2.148 174.445 176.600 -0.013 0.000 1.011 171 K CA -1.422 54.849 56.287 -0.027 0.000 0.953 171 K CB 0.303 32.784 32.500 -0.032 0.000 0.956 171 K HN 0.343 nan 8.250 nan 0.000 0.477 172 P HA 0.053 nan 4.420 nan 0.000 0.282 172 P C -0.524 176.751 177.300 -0.041 0.000 1.262 172 P CA -0.409 62.672 63.100 -0.032 0.000 0.773 172 P CB 0.918 32.602 31.700 -0.027 0.000 0.879 173 V N 2.927 122.805 119.914 -0.061 0.000 2.686 173 V HA 0.080 4.200 4.120 -0.000 0.000 0.295 173 V C 0.236 176.282 176.094 -0.081 0.000 1.055 173 V CA -0.250 62.008 62.300 -0.070 0.000 1.050 173 V CB 0.788 32.557 31.823 -0.091 0.000 0.984 173 V HN 0.558 nan 8.190 nan 0.000 0.482 174 D N 5.762 126.124 120.400 -0.063 0.000 2.402 174 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 174 D C 0.884 177.130 176.300 -0.091 0.000 1.226 174 D CA -0.251 53.713 54.000 -0.061 0.000 0.918 174 D CB 0.923 41.706 40.800 -0.028 0.000 1.043 174 D HN 0.398 nan 8.370 nan 0.000 0.506 175 L N 3.594 124.719 121.223 -0.162 0.000 2.201 175 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 175 L C 2.290 179.109 176.870 -0.085 0.000 1.105 175 L CA 1.292 55.958 54.840 -0.291 0.000 0.775 175 L CB -1.383 40.236 42.059 -0.734 0.000 0.913 175 L HN 0.519 nan 8.230 nan 0.000 0.440 176 G N -0.457 108.345 108.800 0.003 0.000 2.404 176 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 176 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 176 G C 1.798 176.727 174.900 0.049 0.000 1.174 176 G CA 0.581 45.727 45.100 0.077 0.000 0.780 176 G HN 0.308 nan 8.290 nan 0.000 0.537 177 K N -0.248 120.163 120.400 0.017 0.000 2.057 177 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 177 K C 2.443 179.052 176.600 0.016 0.000 1.049 177 K CA 1.105 57.401 56.287 0.015 0.000 0.931 177 K CB -0.273 32.231 32.500 0.006 0.000 0.714 177 K HN 0.231 nan 8.250 nan 0.000 0.440 178 L N 1.714 122.937 121.223 -0.000 0.000 2.012 178 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 178 L C 2.203 179.097 176.870 0.040 0.000 1.073 178 L CA 1.474 56.314 54.840 0.000 0.000 0.748 178 L CB -0.818 41.216 42.059 -0.043 0.000 0.891 178 L HN 0.268 nan 8.230 nan 0.000 0.431 179 L N -0.244 121.032 121.223 0.089 0.000 2.017 179 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 179 L C 2.527 179.437 176.870 0.067 0.000 1.073 179 L CA 2.089 57.004 54.840 0.124 0.000 0.745 179 L CB -0.812 41.378 42.059 0.218 0.000 0.894 179 L HN 0.512 nan 8.230 nan 0.000 0.432 180 E N -0.603 119.630 120.200 0.055 0.000 2.070 180 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 180 E C 2.243 178.859 176.600 0.027 0.000 1.004 180 E CA 1.873 58.294 56.400 0.035 0.000 0.805 180 E CB -0.242 29.477 29.700 0.030 0.000 0.744 180 E HN 0.576 nan 8.360 nan 0.000 0.451 181 L N 0.029 121.267 121.223 0.025 0.000 2.046 181 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 181 L C 2.524 179.405 176.870 0.018 0.000 1.077 181 L CA 0.688 55.539 54.840 0.019 0.000 0.747 181 L CB -0.360 41.709 42.059 0.017 0.000 0.896 181 L HN 0.093 nan 8.230 nan 0.000 0.432 182 V N 0.044 119.972 119.914 0.023 0.000 2.261 182 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 182 V C 2.269 178.374 176.094 0.018 0.000 1.047 182 V CA 1.918 64.230 62.300 0.021 0.000 1.015 182 V CB -0.647 31.195 31.823 0.031 0.000 0.642 182 V HN 0.473 nan 8.190 nan 0.000 0.446 183 N N 0.364 119.077 118.700 0.021 0.000 2.091 183 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 183 N C 1.819 177.335 175.510 0.010 0.000 1.021 183 N CA 1.789 54.847 53.050 0.014 0.000 0.862 183 N CB -0.422 38.073 38.487 0.014 0.000 1.018 183 N HN 0.540 nan 8.380 nan 0.000 0.429 184 K N 0.569 120.976 120.400 0.012 0.000 2.365 184 K HA -0.063 4.256 4.320 -0.000 0.000 0.199 184 K C 0.597 177.202 176.600 0.009 0.000 1.045 184 K CA 0.544 56.837 56.287 0.010 0.000 0.962 184 K CB 0.213 32.720 32.500 0.011 0.000 0.759 184 K HN 0.046 nan 8.250 nan 0.000 0.469 185 E N 0.000 120.205 120.200 0.009 0.000 2.725 185 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 185 E CA 0.000 56.405 56.400 0.008 0.000 0.976 185 E CB 0.000 29.705 29.700 0.008 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440