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 2hqs_1_H DATA FIRST_RESID 67 DATA SEQUENCE QNNIVYFDLD KYDIRSDFAQ MLDAHANFLR SNPSYKVTVE GHADERGTPE DATA SEQUENCE YNISLGERRA NAVKMYLQGK GVSADQISIV SYGKEKPAVL GHDEAAYSKN DATA SEQUENCE RRAVLVYL 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 67 Q HA 0.000 nan 4.340 nan 0.000 0.214 67 Q C 0.000 176.077 176.000 0.129 0.000 1.003 67 Q CA 0.000 55.876 55.803 0.121 0.000 1.022 67 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 68 N N 0.534 119.304 118.700 0.115 0.000 2.235 68 N HA 0.007 4.753 4.740 0.010 0.000 0.209 68 N C 0.087 175.750 175.510 0.255 0.000 1.122 68 N CA 0.467 53.604 53.050 0.145 0.000 0.845 68 N CB 0.235 38.770 38.487 0.080 0.000 1.004 68 N HN 0.320 nan 8.380 nan 0.000 0.499 69 N N 0.328 119.137 118.700 0.182 0.000 2.307 69 N HA 0.157 4.903 4.740 0.010 0.000 0.248 69 N C -0.971 174.523 175.510 -0.028 0.000 1.322 69 N CA -0.302 52.822 53.050 0.123 0.000 0.861 69 N CB 0.186 38.774 38.487 0.168 0.000 1.303 69 N HN 0.133 nan 8.380 nan 0.000 0.498 70 I N 0.922 121.474 120.570 -0.030 0.000 2.499 70 I HA 0.380 4.556 4.170 0.010 0.000 0.288 70 I C -0.708 175.209 176.117 -0.334 0.000 1.048 70 I CA -1.187 59.988 61.300 -0.209 0.000 1.062 70 I CB 2.496 40.331 38.000 -0.275 0.000 1.238 70 I HN -0.286 nan 8.210 nan 0.000 0.426 71 V N 6.454 126.028 119.914 -0.568 0.000 2.439 71 V HA 0.352 4.477 4.120 0.010 0.000 0.282 71 V C -0.649 174.727 176.094 -1.198 0.000 1.039 71 V CA -0.485 61.130 62.300 -1.143 0.000 0.913 71 V CB 1.123 32.382 31.823 -0.941 0.000 0.983 71 V HN 0.421 nan 8.190 nan 0.000 0.460 72 Y N 3.796 123.335 120.300 -1.269 0.000 2.457 72 Y HA 0.737 5.292 4.550 0.009 0.000 0.333 72 Y C -0.309 175.111 175.900 -0.800 0.000 1.119 72 Y CA -0.474 57.280 58.100 -0.577 0.000 1.143 72 Y CB 1.787 40.176 38.460 -0.119 0.000 1.230 72 Y HN 0.504 nan 8.280 nan 0.000 0.469 73 F N 0.347 120.339 119.950 0.070 0.000 2.588 73 F HA 0.331 4.864 4.527 0.012 0.000 0.310 73 F C -0.355 175.466 175.800 0.035 0.000 1.082 73 F CA -1.330 56.677 58.000 0.011 0.000 0.929 73 F CB 1.290 40.260 39.000 -0.050 0.000 1.254 73 F HN 0.384 nan 8.300 nan 0.000 0.455 74 D N 1.207 121.716 120.400 0.181 0.000 2.371 74 D HA 0.158 4.804 4.640 0.010 0.000 0.242 74 D C -0.053 176.273 176.300 0.042 0.000 1.218 74 D CA -0.375 53.683 54.000 0.097 0.000 0.945 74 D CB 0.862 41.695 40.800 0.055 0.000 1.137 74 D HN 0.563 nan 8.370 nan 0.000 0.464 75 L N 1.113 122.355 121.223 0.032 0.000 2.578 75 L HA -0.086 4.260 4.340 0.010 0.000 0.279 75 L C -0.060 176.760 176.870 -0.084 0.000 1.227 75 L CA 0.083 54.924 54.840 0.002 0.000 0.900 75 L CB 0.062 42.140 42.059 0.031 0.000 1.144 75 L HN 0.317 nan 8.230 nan 0.000 0.496 76 D N 2.534 122.867 120.400 -0.111 0.000 2.782 76 D HA -0.225 4.421 4.640 0.010 0.000 0.231 76 D C -0.494 175.365 176.300 -0.734 0.000 1.163 76 D CA 1.168 55.044 54.000 -0.205 0.000 0.680 76 D CB -0.727 40.079 40.800 0.011 0.000 1.062 76 D HN 0.631 nan 8.370 nan 0.000 0.425 77 K N -0.682 119.183 120.400 -0.891 0.000 2.375 77 K HA 0.501 4.826 4.320 0.010 0.000 0.249 77 K C -0.039 175.990 176.600 -0.952 0.000 0.942 77 K CA -0.717 55.047 56.287 -0.873 0.000 0.806 77 K CB 1.613 33.981 32.500 -0.220 0.000 1.227 77 K HN -0.072 nan 8.250 nan 0.000 0.430 78 Y N -0.863 119.469 120.300 0.054 0.000 2.890 78 Y HA 0.082 4.637 4.550 0.009 0.000 0.266 78 Y C -0.465 175.522 175.900 0.146 0.000 1.090 78 Y CA -1.261 56.749 58.100 -0.150 0.000 1.258 78 Y CB 0.219 38.553 38.460 -0.209 0.000 1.346 78 Y HN 0.538 nan 8.280 nan 0.000 0.578 79 D N 0.916 121.527 120.400 0.352 0.000 2.264 79 D HA 0.205 4.850 4.640 0.010 0.000 0.249 79 D C 0.059 176.542 176.300 0.304 0.000 1.070 79 D CA -0.371 53.806 54.000 0.296 0.000 0.912 79 D CB 1.418 42.331 40.800 0.188 0.000 1.193 79 D HN -0.079 nan 8.370 nan 0.000 0.427 80 I N 1.490 122.189 120.570 0.215 0.000 2.436 80 I HA 0.108 4.284 4.170 0.010 0.000 0.289 80 I C 1.269 177.448 176.117 0.104 0.000 1.083 80 I CA -0.143 61.208 61.300 0.085 0.000 1.372 80 I CB -0.421 37.601 38.000 0.037 0.000 1.408 80 I HN 0.297 nan 8.210 nan 0.000 0.516 81 R N 3.351 123.926 120.500 0.125 0.000 2.582 81 R HA 0.156 4.502 4.340 0.010 0.000 0.271 81 R C 1.176 177.564 176.300 0.146 0.000 1.078 81 R CA -0.136 56.069 56.100 0.175 0.000 1.127 81 R CB 1.047 31.500 30.300 0.255 0.000 1.038 81 R HN 0.597 nan 8.270 nan 0.000 0.500 82 S N 1.587 117.329 115.700 0.070 0.000 2.387 82 S HA -0.152 4.324 4.470 0.010 0.000 0.230 82 S C 0.899 175.471 174.600 -0.047 0.000 1.035 82 S CA 1.470 59.690 58.200 0.034 0.000 1.014 82 S CB -0.092 63.121 63.200 0.022 0.000 0.836 82 S HN 0.582 nan 8.310 nan 0.000 0.466 83 D N 0.273 120.568 120.400 -0.175 0.000 2.309 83 D HA -0.035 4.611 4.640 0.010 0.000 0.212 83 D C 0.878 176.859 176.300 -0.531 0.000 0.968 83 D CA 0.813 54.576 54.000 -0.395 0.000 0.882 83 D CB -0.194 40.254 40.800 -0.587 0.000 0.918 83 D HN 0.487 nan 8.370 nan 0.000 0.503 84 F N -0.072 119.825 119.950 -0.088 0.000 2.721 84 F HA 0.342 4.876 4.527 0.011 0.000 0.301 84 F C 2.172 177.870 175.800 -0.170 0.000 1.096 84 F CA -0.293 57.630 58.000 -0.128 0.000 1.308 84 F CB -0.010 38.873 39.000 -0.196 0.000 1.086 84 F HN -0.138 nan 8.300 nan 0.000 0.587 85 A N 0.496 123.314 122.820 -0.003 0.000 1.865 85 A HA -0.292 4.034 4.320 0.010 0.000 0.217 85 A C 2.235 179.878 177.584 0.099 0.000 1.191 85 A CA 2.165 54.214 52.037 0.021 0.000 0.623 85 A CB -0.904 18.192 19.000 0.159 0.000 0.826 85 A HN 0.446 nan 8.150 nan 0.000 0.444 86 Q N -1.118 118.725 119.800 0.072 0.000 2.061 86 Q HA -0.225 4.120 4.340 0.010 0.000 0.204 86 Q C 2.168 178.224 176.000 0.093 0.000 0.984 86 Q CA 1.935 57.785 55.803 0.077 0.000 0.846 86 Q CB -0.238 28.520 28.738 0.033 0.000 0.902 86 Q HN 0.681 nan 8.270 nan 0.000 0.421 87 M N 0.193 119.845 119.600 0.087 0.000 2.073 87 M HA -0.228 4.258 4.480 0.010 0.000 0.258 87 M C 2.071 178.509 176.300 0.231 0.000 1.070 87 M CA 1.622 57.008 55.300 0.143 0.000 1.103 87 M CB -0.154 32.545 32.600 0.165 0.000 1.321 87 M HN 0.380 nan 8.290 nan 0.000 0.405 88 L N -0.423 120.889 121.223 0.149 0.000 2.141 88 L HA -0.230 4.116 4.340 0.010 0.000 0.209 88 L C 1.865 178.920 176.870 0.308 0.000 1.094 88 L CA 0.867 55.809 54.840 0.169 0.000 0.763 88 L CB -0.861 41.096 42.059 -0.169 0.000 0.908 88 L HN 0.276 nan 8.230 nan 0.000 0.437 89 D N 0.435 121.006 120.400 0.285 0.000 2.144 89 D HA -0.164 4.482 4.640 0.010 0.000 0.199 89 D C 2.245 178.660 176.300 0.192 0.000 0.984 89 D CA 1.459 55.615 54.000 0.261 0.000 0.834 89 D CB -0.004 40.918 40.800 0.204 0.000 0.955 89 D HN 0.300 nan 8.370 nan 0.000 0.465 90 A N 0.674 123.584 122.820 0.149 0.000 1.902 90 A HA -0.215 4.110 4.320 0.010 0.000 0.217 90 A C 1.949 179.573 177.584 0.066 0.000 1.181 90 A CA 1.335 53.409 52.037 0.061 0.000 0.623 90 A CB -0.780 18.203 19.000 -0.028 0.000 0.818 90 A HN 0.348 nan 8.150 nan 0.000 0.443 91 H N -0.606 118.564 119.070 0.168 0.000 2.389 91 H HA -0.040 4.523 4.556 0.010 0.000 0.299 91 H C 2.578 178.076 175.328 0.283 0.000 1.081 91 H CA 1.384 57.585 56.048 0.254 0.000 1.345 91 H CB -0.282 29.634 29.762 0.257 0.000 1.393 91 H HN 0.549 nan 8.280 nan 0.000 0.520 92 A N 1.545 124.568 122.820 0.339 0.000 1.902 92 A HA -0.209 4.117 4.320 0.010 0.000 0.217 92 A C 2.376 180.067 177.584 0.178 0.000 1.181 92 A CA 1.558 53.741 52.037 0.244 0.000 0.623 92 A CB -0.488 18.641 19.000 0.215 0.000 0.818 92 A HN 0.366 nan 8.150 nan 0.000 0.443 93 N N -0.650 118.147 118.700 0.162 0.000 2.069 93 N HA -0.199 4.547 4.740 0.010 0.000 0.191 93 N C 1.597 177.175 175.510 0.114 0.000 1.031 93 N CA 1.951 55.069 53.050 0.113 0.000 0.852 93 N CB -0.508 38.035 38.487 0.094 0.000 1.018 93 N HN 0.424 nan 8.380 nan 0.000 0.423 94 F N 1.428 121.378 119.950 -0.001 0.000 2.126 94 F HA -0.062 4.471 4.527 0.009 0.000 0.299 94 F C 2.254 178.061 175.800 0.011 0.000 1.096 94 F CA 1.111 59.080 58.000 -0.052 0.000 1.255 94 F CB -0.430 38.476 39.000 -0.158 0.000 0.997 94 F HN 0.026 nan 8.300 nan 0.000 0.479 95 L N -0.183 121.062 121.223 0.037 0.000 2.093 95 L HA -0.152 4.194 4.340 0.010 0.000 0.208 95 L C 2.685 179.529 176.870 -0.043 0.000 1.085 95 L CA 1.164 56.004 54.840 0.000 0.000 0.755 95 L CB -0.566 41.616 42.059 0.205 0.000 0.904 95 L HN 0.028 nan 8.230 nan 0.000 0.435 96 R N -0.659 119.838 120.500 -0.004 0.000 2.081 96 R HA -0.103 4.243 4.340 0.010 0.000 0.235 96 R C 2.400 178.671 176.300 -0.048 0.000 1.131 96 R CA 1.632 57.727 56.100 -0.008 0.000 0.960 96 R CB -0.352 29.958 30.300 0.017 0.000 0.856 96 R HN 0.256 nan 8.270 nan 0.000 0.436 97 S N 0.661 116.311 115.700 -0.084 0.000 2.428 97 S HA -0.028 4.448 4.470 0.010 0.000 0.230 97 S C 0.087 174.601 174.600 -0.143 0.000 1.014 97 S CA 0.827 58.970 58.200 -0.094 0.000 0.957 97 S CB 0.003 63.157 63.200 -0.077 0.000 0.784 97 S HN 0.341 nan 8.310 nan 0.000 0.499 98 N N 0.977 119.524 118.700 -0.255 0.000 2.746 98 N HA 0.316 5.062 4.740 0.010 0.000 0.250 98 N C -2.607 172.862 175.510 -0.069 0.000 1.146 98 N CA -1.344 51.590 53.050 -0.193 0.000 0.828 98 N CB 1.537 39.778 38.487 -0.411 0.000 1.158 98 N HN -0.012 nan 8.380 nan 0.000 0.519 99 P HA -0.087 nan 4.420 nan 0.000 0.230 99 P C 0.920 178.224 177.300 0.008 0.000 1.158 99 P CA 0.801 63.899 63.100 -0.004 0.000 0.769 99 P CB 0.306 32.001 31.700 -0.010 0.000 0.807 100 S N -3.092 112.602 115.700 -0.010 0.000 2.470 100 S HA -0.020 4.456 4.470 0.010 0.000 0.225 100 S C 0.623 175.167 174.600 -0.093 0.000 1.006 100 S CA -0.021 58.134 58.200 -0.075 0.000 0.934 100 S CB -1.087 62.022 63.200 -0.152 0.000 0.778 100 S HN 0.032 nan 8.310 nan 0.000 0.517 101 Y N 2.262 122.566 120.300 0.007 0.000 2.309 101 Y HA 0.495 5.051 4.550 0.009 0.000 0.327 101 Y C 0.616 176.608 175.900 0.155 0.000 1.172 101 Y CA -0.226 57.940 58.100 0.111 0.000 1.280 101 Y CB 0.790 39.329 38.460 0.132 0.000 1.234 101 Y HN 0.021 nan 8.280 nan 0.000 0.512 102 K N 2.108 122.725 120.400 0.360 0.000 2.345 102 K HA 0.533 4.859 4.320 0.010 0.000 0.255 102 K C -1.439 175.276 176.600 0.191 0.000 0.934 102 K CA -0.959 55.462 56.287 0.223 0.000 0.801 102 K CB 2.658 35.226 32.500 0.114 0.000 1.137 102 K HN 0.374 nan 8.250 nan 0.000 0.424 103 V N 2.476 122.409 119.914 0.032 0.000 2.539 103 V HA 0.348 4.473 4.120 0.010 0.000 0.292 103 V C -0.763 175.231 176.094 -0.167 0.000 1.045 103 V CA 0.013 62.135 62.300 -0.296 0.000 0.945 103 V CB 1.768 33.355 31.823 -0.392 0.000 0.993 103 V HN 0.766 nan 8.190 nan 0.000 0.464 104 T N 5.982 120.418 114.554 -0.195 0.000 2.770 104 T HA 0.488 4.844 4.350 0.010 0.000 0.283 104 T C -0.539 174.093 174.700 -0.113 0.000 0.988 104 T CA -0.270 61.769 62.100 -0.102 0.000 0.957 104 T CB 1.289 70.130 68.868 -0.045 0.000 0.930 104 T HN 0.492 nan 8.240 nan 0.000 0.443 105 V N 4.331 124.192 119.914 -0.087 0.000 2.333 105 V HA 0.303 4.429 4.120 0.010 0.000 0.274 105 V C 0.236 176.300 176.094 -0.050 0.000 1.028 105 V CA -0.759 61.494 62.300 -0.078 0.000 0.851 105 V CB 0.882 32.660 31.823 -0.075 0.000 1.000 105 V HN 0.844 nan 8.190 nan 0.000 0.456 106 E N 3.599 123.794 120.200 -0.008 0.000 2.081 106 E HA 0.537 4.893 4.350 0.010 0.000 0.281 106 E C 0.369 176.926 176.600 -0.071 0.000 0.986 106 E CA -0.260 56.156 56.400 0.026 0.000 0.796 106 E CB 1.768 31.571 29.700 0.172 0.000 1.085 106 E HN 0.820 nan 8.360 nan 0.000 0.398 107 G N 2.904 111.583 108.800 -0.201 0.000 2.389 107 G HA2 0.386 4.352 3.960 0.010 0.000 0.328 107 G HA3 0.386 4.352 3.960 0.010 0.000 0.328 107 G C -0.639 174.026 174.900 -0.392 0.000 1.133 107 G CA -0.294 44.685 45.100 -0.201 0.000 0.891 107 G HN 0.515 nan 8.290 nan 0.000 0.485 108 H N -0.419 118.646 119.070 -0.008 0.000 2.928 108 H HA 0.675 5.236 4.556 0.008 0.000 0.371 108 H C -0.398 174.928 175.328 -0.004 0.000 1.186 108 H CA -0.433 55.626 56.048 0.018 0.000 1.134 108 H CB 2.358 32.139 29.762 0.031 0.000 1.824 108 H HN 0.774 nan 8.280 nan 0.000 0.554 109 A N 1.229 124.132 122.820 0.139 0.000 2.384 109 A HA 0.425 4.751 4.320 0.010 0.000 0.312 109 A C -0.511 177.118 177.584 0.074 0.000 1.113 109 A CA -0.803 51.280 52.037 0.077 0.000 0.779 109 A CB 1.262 20.280 19.000 0.030 0.000 1.307 109 A HN 0.791 nan 8.150 nan 0.000 0.436 110 D N -0.637 119.777 120.400 0.023 0.000 2.398 110 D HA 0.166 4.812 4.640 0.010 0.000 0.247 110 D C 0.859 177.089 176.300 -0.116 0.000 1.227 110 D CA 0.253 54.220 54.000 -0.055 0.000 0.980 110 D CB 0.363 41.064 40.800 -0.164 0.000 1.106 110 D HN 0.681 nan 8.370 nan 0.000 0.493 111 E N -0.690 119.398 120.200 -0.187 0.000 2.427 111 E HA -0.108 4.248 4.350 0.010 0.000 0.196 111 E C 0.092 176.626 176.600 -0.109 0.000 1.028 111 E CA 0.019 56.375 56.400 -0.073 0.000 0.864 111 E CB -0.086 29.648 29.700 0.056 0.000 0.813 111 E HN 0.285 nan 8.360 nan 0.000 0.514 112 R N 1.193 121.545 120.500 -0.247 0.000 2.421 112 R HA 0.378 4.724 4.340 0.010 0.000 0.305 112 R C 0.386 176.660 176.300 -0.044 0.000 1.039 112 R CA 0.658 56.673 56.100 -0.142 0.000 1.003 112 R CB 1.012 31.200 30.300 -0.187 0.000 0.959 112 R HN 0.375 nan 8.270 nan 0.000 0.427 113 G N 1.235 110.031 108.800 -0.006 0.000 2.297 113 G HA2 -0.143 3.823 3.960 0.010 0.000 0.209 113 G HA3 -0.143 3.823 3.960 0.010 0.000 0.209 113 G C -0.854 174.073 174.900 0.044 0.000 1.267 113 G CA -0.405 44.716 45.100 0.036 0.000 1.127 113 G HN 0.697 nan 8.290 nan 0.000 0.498 114 T N -1.773 112.832 114.554 0.084 0.000 2.906 114 T HA 0.739 5.095 4.350 0.010 0.000 0.295 114 T C -1.955 172.793 174.700 0.079 0.000 1.061 114 T CA -0.826 61.317 62.100 0.070 0.000 1.000 114 T CB 2.770 71.674 68.868 0.061 0.000 1.103 114 T HN 0.311 nan 8.240 nan 0.000 0.486 115 P HA -0.069 nan 4.420 nan 0.000 0.214 115 P C 1.523 178.835 177.300 0.020 0.000 1.163 115 P CA 1.033 64.155 63.100 0.036 0.000 0.883 115 P CB 0.184 31.903 31.700 0.031 0.000 0.788 116 E N -1.596 118.620 120.200 0.028 0.000 2.072 116 E HA -0.182 4.174 4.350 0.010 0.000 0.190 116 E C 2.095 178.690 176.600 -0.008 0.000 0.982 116 E CA 1.014 57.416 56.400 0.003 0.000 0.803 116 E CB -0.906 28.802 29.700 0.013 0.000 0.755 116 E HN 0.345 nan 8.360 nan 0.000 0.453 117 Y N 2.351 122.633 120.300 -0.031 0.000 2.181 117 Y HA -0.123 4.428 4.550 0.002 0.000 0.288 117 Y C 1.750 177.625 175.900 -0.042 0.000 1.146 117 Y CA 1.598 59.676 58.100 -0.037 0.000 1.164 117 Y CB -0.308 38.135 38.460 -0.028 0.000 0.982 117 Y HN 0.030 nan 8.280 nan 0.000 0.515 118 N N 0.132 118.787 118.700 -0.075 0.000 2.453 118 N HA -0.151 4.595 4.740 0.010 0.000 0.183 118 N C 1.570 176.961 175.510 -0.197 0.000 1.041 118 N CA 0.639 53.621 53.050 -0.113 0.000 0.900 118 N CB -0.035 38.460 38.487 0.013 0.000 0.961 118 N HN 0.340 nan 8.380 nan 0.000 0.443 119 I N 1.297 121.742 120.570 -0.207 0.000 2.248 119 I HA -0.273 3.903 4.170 0.010 0.000 0.248 119 I C 2.675 178.620 176.117 -0.286 0.000 1.107 119 I CA 1.379 62.551 61.300 -0.212 0.000 1.373 119 I CB -1.270 36.617 38.000 -0.188 0.000 1.055 119 I HN 0.203 nan 8.210 nan 0.000 0.418 120 S N 0.955 116.401 115.700 -0.424 0.000 2.402 120 S HA -0.107 4.368 4.470 0.010 0.000 0.229 120 S C 2.027 176.376 174.600 -0.418 0.000 1.021 120 S CA 0.767 58.694 58.200 -0.455 0.000 0.974 120 S CB -0.745 62.076 63.200 -0.631 0.000 0.800 120 S HN 0.450 nan 8.310 nan 0.000 0.484 121 L N 1.352 122.366 121.223 -0.349 0.000 2.072 121 L HA 0.118 4.464 4.340 0.010 0.000 0.205 121 L C 3.066 179.833 176.870 -0.171 0.000 1.079 121 L CA 1.114 55.842 54.840 -0.187 0.000 0.752 121 L CB -1.290 40.771 42.059 0.003 0.000 0.906 121 L HN 0.496 nan 8.230 nan 0.000 0.436 122 G N -0.372 108.325 108.800 -0.170 0.000 2.440 122 G HA2 -0.234 3.732 3.960 0.010 0.000 0.218 122 G HA3 -0.234 3.732 3.960 0.010 0.000 0.218 122 G C 1.452 176.220 174.900 -0.221 0.000 1.154 122 G CA 0.574 45.567 45.100 -0.178 0.000 0.767 122 G HN 0.388 nan 8.290 nan 0.000 0.552 123 E N 0.083 120.138 120.200 -0.241 0.000 2.077 123 E HA -0.101 4.255 4.350 0.010 0.000 0.193 123 E C 2.776 179.234 176.600 -0.237 0.000 0.989 123 E CA 0.563 56.826 56.400 -0.229 0.000 0.800 123 E CB -0.110 29.453 29.700 -0.229 0.000 0.746 123 E HN 0.336 nan 8.360 nan 0.000 0.452 124 R N 0.476 120.785 120.500 -0.318 0.000 2.096 124 R HA -0.102 4.244 4.340 0.010 0.000 0.235 124 R C 2.433 178.591 176.300 -0.237 0.000 1.127 124 R CA 1.225 57.118 56.100 -0.344 0.000 0.968 124 R CB -0.114 29.747 30.300 -0.731 0.000 0.861 124 R HN 0.072 nan 8.270 nan 0.000 0.440 125 R N 0.032 120.344 120.500 -0.313 0.000 2.066 125 R HA -0.055 4.290 4.340 0.010 0.000 0.232 125 R C 2.357 178.541 176.300 -0.193 0.000 1.131 125 R CA 1.424 57.217 56.100 -0.512 0.000 0.955 125 R CB -0.370 29.400 30.300 -0.883 0.000 0.851 125 R HN 0.190 nan 8.270 nan 0.000 0.432 126 A N 1.402 124.129 122.820 -0.155 0.000 1.902 126 A HA -0.198 4.128 4.320 0.010 0.000 0.217 126 A C 1.976 179.526 177.584 -0.057 0.000 1.181 126 A CA 1.477 53.462 52.037 -0.086 0.000 0.623 126 A CB -0.745 18.189 19.000 -0.110 0.000 0.818 126 A HN 0.386 nan 8.150 nan 0.000 0.443 127 N N 0.355 119.009 118.700 -0.077 0.000 2.244 127 N HA -0.125 4.621 4.740 0.010 0.000 0.183 127 N C 1.880 177.394 175.510 0.007 0.000 1.016 127 N CA 1.262 54.285 53.050 -0.046 0.000 0.866 127 N CB -0.179 38.264 38.487 -0.072 0.000 0.980 127 N HN 0.378 nan 8.380 nan 0.000 0.430 128 A N 0.747 123.582 122.820 0.026 0.000 1.933 128 A HA -0.055 4.271 4.320 0.010 0.000 0.218 128 A C 2.458 180.124 177.584 0.138 0.000 1.175 128 A CA 1.132 53.231 52.037 0.104 0.000 0.628 128 A CB -0.671 18.426 19.000 0.161 0.000 0.814 128 A HN 0.187 nan 8.150 nan 0.000 0.444 129 V N 0.299 120.275 119.914 0.102 0.000 2.295 129 V HA -0.268 3.858 4.120 0.010 0.000 0.246 129 V C 2.533 178.694 176.094 0.111 0.000 1.049 129 V CA 2.344 64.694 62.300 0.084 0.000 1.024 129 V CB -0.648 31.185 31.823 0.017 0.000 0.648 129 V HN 0.691 nan 8.190 nan 0.000 0.447 130 K N -0.558 119.881 120.400 0.065 0.000 2.063 130 K HA -0.222 4.104 4.320 0.010 0.000 0.208 130 K C 2.202 178.852 176.600 0.083 0.000 1.048 130 K CA 1.707 58.028 56.287 0.057 0.000 0.928 130 K CB -0.125 32.386 32.500 0.018 0.000 0.713 130 K HN 0.234 nan 8.250 nan 0.000 0.442 131 M N -0.330 119.323 119.600 0.089 0.000 2.175 131 M HA -0.130 4.356 4.480 0.010 0.000 0.264 131 M C 2.049 178.414 176.300 0.109 0.000 1.063 131 M CA 1.338 56.686 55.300 0.081 0.000 1.119 131 M CB -1.164 31.478 32.600 0.070 0.000 1.377 131 M HN 0.213 nan 8.290 nan 0.000 0.415 132 Y N 1.267 121.595 120.300 0.047 0.000 2.128 132 Y HA -0.226 4.330 4.550 0.010 0.000 0.284 132 Y C 2.166 178.100 175.900 0.057 0.000 1.154 132 Y CA 1.768 59.902 58.100 0.057 0.000 1.149 132 Y CB -0.232 38.269 38.460 0.069 0.000 0.976 132 Y HN 0.087 nan 8.280 nan 0.000 0.505 133 L N -0.093 121.305 121.223 0.290 0.000 2.046 133 L HA -0.269 4.077 4.340 0.010 0.000 0.208 133 L C 2.523 179.441 176.870 0.081 0.000 1.077 133 L CA 1.539 56.500 54.840 0.201 0.000 0.747 133 L CB -0.712 41.459 42.059 0.187 0.000 0.896 133 L HN 0.323 nan 8.230 nan 0.000 0.432 134 Q N -0.162 119.672 119.800 0.058 0.000 2.170 134 Q HA -0.152 4.194 4.340 0.010 0.000 0.203 134 Q C 2.260 178.253 176.000 -0.011 0.000 0.976 134 Q CA 1.398 57.216 55.803 0.024 0.000 0.858 134 Q CB -0.325 28.426 28.738 0.023 0.000 0.907 134 Q HN 0.634 nan 8.270 nan 0.000 0.433 135 G N 0.690 109.460 108.800 -0.050 0.000 2.471 135 G HA2 -0.165 3.801 3.960 0.010 0.000 0.219 135 G HA3 -0.165 3.801 3.960 0.010 0.000 0.219 135 G C 1.245 176.074 174.900 -0.118 0.000 1.125 135 G CA 0.357 45.397 45.100 -0.101 0.000 0.775 135 G HN 0.040 nan 8.290 nan 0.000 0.548 136 K N 0.326 120.663 120.400 -0.104 0.000 2.446 136 K HA 0.253 4.578 4.320 0.010 0.000 0.203 136 K C 1.424 178.023 176.600 -0.002 0.000 1.027 136 K CA 0.228 56.480 56.287 -0.058 0.000 1.166 136 K CB 0.259 32.743 32.500 -0.027 0.000 0.869 136 K HN 0.313 nan 8.250 nan 0.000 0.504 137 G N 0.391 109.189 108.800 -0.003 0.000 2.175 137 G HA2 -0.250 3.716 3.960 0.010 0.000 0.244 137 G HA3 -0.250 3.716 3.960 0.010 0.000 0.244 137 G C 0.189 175.103 174.900 0.024 0.000 0.982 137 G CA 0.086 45.191 45.100 0.009 0.000 0.641 137 G HN 0.139 nan 8.290 nan 0.000 0.527 138 V N 1.646 121.584 119.914 0.040 0.000 2.572 138 V HA 0.505 4.630 4.120 0.010 0.000 0.291 138 V C 1.376 177.495 176.094 0.040 0.000 1.039 138 V CA 0.540 62.873 62.300 0.055 0.000 1.055 138 V CB 1.486 33.362 31.823 0.089 0.000 0.969 138 V HN 0.649 nan 8.190 nan 0.000 0.482 139 S N 4.087 119.809 115.700 0.036 0.000 2.549 139 S HA 0.254 4.729 4.470 0.010 0.000 0.286 139 S C 1.446 176.064 174.600 0.029 0.000 1.314 139 S CA -0.043 58.173 58.200 0.027 0.000 1.062 139 S CB 1.071 64.284 63.200 0.022 0.000 0.865 139 S HN 1.027 nan 8.310 nan 0.000 0.498 140 A N 3.886 126.718 122.820 0.019 0.000 2.024 140 A HA -0.080 4.245 4.320 0.010 0.000 0.220 140 A C 1.450 179.043 177.584 0.014 0.000 1.164 140 A CA 1.978 54.024 52.037 0.015 0.000 0.643 140 A CB -0.711 18.293 19.000 0.007 0.000 0.806 140 A HN 0.925 nan 8.150 nan 0.000 0.451 141 D N -0.980 119.430 120.400 0.015 0.000 2.349 141 D HA 0.031 4.676 4.640 0.010 0.000 0.224 141 D C 1.548 177.863 176.300 0.026 0.000 1.029 141 D CA 0.369 54.377 54.000 0.014 0.000 0.879 141 D CB 0.126 40.931 40.800 0.009 0.000 0.906 141 D HN 0.554 nan 8.370 nan 0.000 0.528 142 Q N -0.044 119.780 119.800 0.040 0.000 2.247 142 Q HA 0.257 4.603 4.340 0.010 0.000 0.204 142 Q C -0.223 175.814 176.000 0.062 0.000 0.872 142 Q CA 0.230 56.073 55.803 0.066 0.000 0.951 142 Q CB 1.104 29.894 28.738 0.088 0.000 1.099 142 Q HN 0.324 nan 8.270 nan 0.000 0.501 143 I N 0.000 120.590 120.570 0.034 0.000 2.499 143 I HA 0.303 4.479 4.170 0.010 0.000 0.288 143 I C -0.559 175.554 176.117 -0.007 0.000 1.048 143 I CA -0.567 60.740 61.300 0.013 0.000 1.062 143 I CB 2.325 40.336 38.000 0.018 0.000 1.238 143 I HN -0.207 nan 8.210 nan 0.000 0.426 144 S N 5.855 121.541 115.700 -0.024 0.000 2.536 144 S HA 0.776 5.252 4.470 0.010 0.000 0.298 144 S C -0.552 174.017 174.600 -0.053 0.000 1.083 144 S CA -0.615 57.563 58.200 -0.035 0.000 0.995 144 S CB 2.207 65.388 63.200 -0.030 0.000 1.058 144 S HN 0.564 nan 8.310 nan 0.000 0.488 145 I N -0.560 119.970 120.570 -0.066 0.000 2.530 145 I HA 0.895 5.071 4.170 0.010 0.000 0.297 145 I C -1.291 174.754 176.117 -0.120 0.000 1.011 145 I CA -0.834 60.413 61.300 -0.088 0.000 1.107 145 I CB 1.830 39.774 38.000 -0.093 0.000 1.285 145 I HN 0.297 nan 8.210 nan 0.000 0.436 146 V N 4.476 124.302 119.914 -0.146 0.000 2.524 146 V HA 0.402 4.528 4.120 0.010 0.000 0.297 146 V C -0.112 175.788 176.094 -0.324 0.000 1.035 146 V CA -0.423 61.727 62.300 -0.249 0.000 0.867 146 V CB 1.461 33.129 31.823 -0.259 0.000 1.004 146 V HN 0.884 nan 8.190 nan 0.000 0.426 147 S N 3.575 119.060 115.700 -0.359 0.000 2.475 147 S HA 0.505 4.980 4.470 0.010 0.000 0.281 147 S C 0.016 174.333 174.600 -0.472 0.000 1.198 147 S CA -0.249 57.744 58.200 -0.345 0.000 1.063 147 S CB 0.457 63.501 63.200 -0.260 0.000 0.972 147 S HN 0.583 nan 8.310 nan 0.000 0.486 148 Y N 4.163 124.281 120.300 -0.304 0.000 2.468 148 Y HA 0.269 4.823 4.550 0.006 0.000 0.268 148 Y C 1.908 177.742 175.900 -0.110 0.000 1.177 148 Y CA 0.243 58.229 58.100 -0.190 0.000 1.265 148 Y CB -0.246 38.112 38.460 -0.170 0.000 1.103 148 Y HN 1.051 nan 8.280 nan 0.000 0.522 149 G N 2.013 110.789 108.800 -0.041 0.000 2.672 149 G HA2 -0.439 3.527 3.960 0.010 0.000 0.324 149 G HA3 -0.439 3.527 3.960 0.010 0.000 0.324 149 G C 1.013 175.958 174.900 0.076 0.000 1.286 149 G CA 0.997 46.087 45.100 -0.016 0.000 1.004 149 G HN 0.529 nan 8.290 nan 0.000 0.548 150 K N 0.512 120.956 120.400 0.073 0.000 2.493 150 K HA 0.417 4.743 4.320 0.010 0.000 0.207 150 K C 1.093 177.759 176.600 0.109 0.000 1.033 150 K CA 0.496 56.840 56.287 0.095 0.000 1.161 150 K CB 0.739 33.274 32.500 0.059 0.000 0.873 150 K HN 0.333 nan 8.250 nan 0.000 0.491 151 E N 1.814 122.096 120.200 0.137 0.000 2.285 151 E HA 0.003 4.358 4.350 0.010 0.000 0.194 151 E C 0.008 176.677 176.600 0.114 0.000 0.997 151 E CA 0.771 57.247 56.400 0.128 0.000 0.845 151 E CB 0.240 30.033 29.700 0.155 0.000 0.782 151 E HN 0.321 nan 8.360 nan 0.000 0.491 152 K N 1.574 122.059 120.400 0.143 0.000 2.954 152 K HA 0.242 4.568 4.320 0.010 0.000 0.171 152 K C -2.545 174.056 176.600 0.002 0.000 1.079 152 K CA -1.418 54.900 56.287 0.051 0.000 0.908 152 K CB 1.727 34.205 32.500 -0.036 0.000 1.142 152 K HN -0.027 nan 8.250 nan 0.000 0.613 153 P HA -0.011 nan 4.420 nan 0.000 0.268 153 P C 0.469 177.724 177.300 -0.074 0.000 1.205 153 P CA 0.117 63.205 63.100 -0.020 0.000 0.771 153 P CB 1.313 33.026 31.700 0.022 0.000 0.858 154 A N 3.121 125.884 122.820 -0.095 0.000 1.929 154 A HA 0.059 4.385 4.320 0.010 0.000 0.216 154 A C 1.002 178.565 177.584 -0.035 0.000 1.176 154 A CA 1.353 53.343 52.037 -0.078 0.000 0.628 154 A CB -0.287 18.678 19.000 -0.058 0.000 0.816 154 A HN 0.469 nan 8.150 nan 0.000 0.444 155 V N -0.331 119.573 119.914 -0.017 0.000 3.007 155 V HA 0.497 4.623 4.120 0.010 0.000 0.311 155 V C -1.173 174.904 176.094 -0.028 0.000 1.120 155 V CA -0.980 61.308 62.300 -0.021 0.000 0.980 155 V CB 2.043 33.855 31.823 -0.019 0.000 1.033 155 V HN 0.375 nan 8.190 nan 0.000 0.429 156 L N 4.601 125.793 121.223 -0.052 0.000 2.379 156 L HA 0.954 5.300 4.340 0.010 0.000 0.269 156 L C 0.582 177.351 176.870 -0.168 0.000 1.084 156 L CA 0.482 55.266 54.840 -0.092 0.000 0.802 156 L CB 1.540 43.554 42.059 -0.076 0.000 1.175 156 L HN 0.977 nan 8.230 nan 0.000 0.448 157 G N 0.214 108.812 108.800 -0.338 0.000 2.333 157 G HA2 0.063 4.029 3.960 0.010 0.000 0.330 157 G HA3 0.063 4.029 3.960 0.010 0.000 0.330 157 G C -0.922 173.617 174.900 -0.603 0.000 1.465 157 G CA -0.837 43.991 45.100 -0.453 0.000 0.996 157 G HN 0.652 nan 8.290 nan 0.000 0.655 158 H N 0.478 119.469 119.070 -0.132 0.000 2.575 158 H HA 0.262 4.823 4.556 0.008 0.000 0.256 158 H C -0.176 174.890 175.328 -0.436 0.000 1.162 158 H CA 0.401 56.357 56.048 -0.153 0.000 0.969 158 H CB 0.767 30.552 29.762 0.038 0.000 1.796 158 H HN 0.735 nan 8.280 nan 0.000 0.607 159 D N -0.713 119.338 120.400 -0.581 0.000 2.585 159 D HA 0.035 4.681 4.640 0.010 0.000 0.254 159 D C 1.101 176.964 176.300 -0.727 0.000 1.067 159 D CA -0.757 52.932 54.000 -0.517 0.000 1.090 159 D CB 1.130 41.799 40.800 -0.219 0.000 1.408 159 D HN -0.095 nan 8.370 nan 0.000 0.554 160 E N 0.009 120.016 120.200 -0.321 0.000 2.204 160 E HA -0.078 4.278 4.350 0.010 0.000 0.195 160 E C 1.834 178.374 176.600 -0.100 0.000 0.990 160 E CA 1.678 58.004 56.400 -0.124 0.000 0.821 160 E CB -0.589 29.112 29.700 0.002 0.000 0.750 160 E HN 0.499 nan 8.360 nan 0.000 0.477 161 A N 0.831 123.570 122.820 -0.134 0.000 1.892 161 A HA -0.156 4.170 4.320 0.010 0.000 0.218 161 A C 2.460 179.993 177.584 -0.085 0.000 1.188 161 A CA 2.367 54.346 52.037 -0.096 0.000 0.631 161 A CB -1.144 17.797 19.000 -0.098 0.000 0.822 161 A HN 0.412 nan 8.150 nan 0.000 0.447 162 A N -1.504 121.224 122.820 -0.154 0.000 1.872 162 A HA 0.029 4.355 4.320 0.010 0.000 0.214 162 A C 2.100 179.740 177.584 0.093 0.000 1.187 162 A CA 1.491 53.481 52.037 -0.079 0.000 0.614 162 A CB -0.768 18.137 19.000 -0.158 0.000 0.826 162 A HN 0.542 nan 8.150 nan 0.000 0.442 163 Y N 0.888 121.203 120.300 0.025 0.000 2.181 163 Y HA -0.122 4.435 4.550 0.011 0.000 0.288 163 Y C 2.985 178.928 175.900 0.072 0.000 1.146 163 Y CA 0.724 58.855 58.100 0.051 0.000 1.164 163 Y CB -1.201 37.292 38.460 0.056 0.000 0.982 163 Y HN 0.259 nan 8.280 nan 0.000 0.515 164 S N -0.329 115.495 115.700 0.207 0.000 2.382 164 S HA -0.176 4.299 4.470 0.010 0.000 0.228 164 S C 2.023 176.731 174.600 0.180 0.000 1.027 164 S CA 1.462 59.754 58.200 0.154 0.000 0.991 164 S CB -0.184 63.051 63.200 0.057 0.000 0.823 164 S HN 0.238 nan 8.310 nan 0.000 0.469 165 K N 1.950 122.431 120.400 0.135 0.000 2.211 165 K HA 0.094 4.419 4.320 0.010 0.000 0.203 165 K C 1.336 178.091 176.600 0.257 0.000 1.050 165 K CA 0.973 57.373 56.287 0.188 0.000 0.945 165 K CB -0.125 32.423 32.500 0.080 0.000 0.732 165 K HN 0.159 nan 8.250 nan 0.000 0.451 166 N N 0.261 119.076 118.700 0.193 0.000 2.415 166 N HA -0.007 4.739 4.740 0.010 0.000 0.176 166 N C -0.270 175.330 175.510 0.150 0.000 1.042 166 N CA 0.362 53.490 53.050 0.129 0.000 0.902 166 N CB 0.224 38.789 38.487 0.129 0.000 0.986 166 N HN 0.060 nan 8.380 nan 0.000 0.447 167 R N 2.303 122.932 120.500 0.216 0.000 2.429 167 R HA 0.164 4.510 4.340 0.010 0.000 0.302 167 R C 0.266 176.740 176.300 0.289 0.000 1.268 167 R CA -0.032 56.205 56.100 0.227 0.000 1.090 167 R CB 0.189 30.628 30.300 0.232 0.000 1.102 167 R HN 0.166 nan 8.270 nan 0.000 0.522 168 R N 0.449 121.071 120.500 0.204 0.000 2.734 168 R HA 0.629 4.975 4.340 0.010 0.000 0.271 168 R C -2.070 174.331 176.300 0.169 0.000 1.021 168 R CA -0.811 55.337 56.100 0.080 0.000 0.893 168 R CB 1.546 31.648 30.300 -0.330 0.000 1.244 168 R HN 0.308 nan 8.270 nan 0.000 0.464 169 A N 1.558 124.454 122.820 0.127 0.000 2.343 169 A HA 0.626 4.952 4.320 0.010 0.000 0.316 169 A C -1.021 176.538 177.584 -0.042 0.000 1.104 169 A CA -0.728 51.360 52.037 0.085 0.000 0.768 169 A CB 1.815 20.890 19.000 0.126 0.000 1.213 169 A HN 0.389 nan 8.150 nan 0.000 0.456 170 V N 3.260 123.174 119.914 -0.000 0.000 2.448 170 V HA 0.379 4.505 4.120 0.010 0.000 0.295 170 V C -0.721 175.331 176.094 -0.071 0.000 1.025 170 V CA -0.441 61.832 62.300 -0.045 0.000 0.859 170 V CB 1.247 33.076 31.823 0.009 0.000 0.988 170 V HN 0.734 nan 8.190 nan 0.000 0.431 171 L N 6.411 127.554 121.223 -0.133 0.000 2.260 171 L HA 0.647 4.993 4.340 0.010 0.000 0.289 171 L C -0.073 176.712 176.870 -0.142 0.000 1.057 171 L CA 0.096 54.808 54.840 -0.213 0.000 0.811 171 L CB 1.500 43.306 42.059 -0.421 0.000 1.184 171 L HN 0.636 nan 8.230 nan 0.000 0.429 172 V N 0.237 120.036 119.914 -0.191 0.000 2.789 172 V HA 0.557 4.683 4.120 0.010 0.000 0.311 172 V C -1.159 174.808 176.094 -0.212 0.000 1.073 172 V CA -0.889 61.363 62.300 -0.081 0.000 0.921 172 V CB 1.669 33.497 31.823 0.008 0.000 1.009 172 V HN 0.487 nan 8.190 nan 0.000 0.426 173 Y N 4.233 124.591 120.300 0.098 0.000 2.593 173 Y HA 0.698 5.254 4.550 0.011 0.000 0.331 173 Y C 0.216 176.194 175.900 0.131 0.000 0.986 173 Y CA -0.436 57.752 58.100 0.146 0.000 1.262 173 Y CB 1.162 39.721 38.460 0.165 0.000 1.098 173 Y HN 0.556 nan 8.280 nan 0.000 0.506 174 L N 0.000 121.338 121.223 0.191 0.000 2.949 174 L HA 0.000 4.346 4.340 0.010 0.000 0.249 174 L CA 0.000 54.922 54.840 0.137 0.000 0.813 174 L CB 0.000 42.110 42.059 0.086 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502