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_G 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 0.000 176.082 176.000 0.137 0.000 1.003 67 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 67 Q CB 0.000 28.850 28.738 0.187 0.000 1.108 68 N N 1.973 120.747 118.700 0.122 0.000 2.205 68 N HA 0.014 4.754 4.740 0.000 0.000 0.201 68 N C -0.174 175.490 175.510 0.256 0.000 1.128 68 N CA 0.427 53.567 53.050 0.150 0.000 0.867 68 N CB 0.209 38.751 38.487 0.091 0.000 0.996 68 N HN 0.690 nan 8.380 nan 0.000 0.503 69 N N 0.348 119.156 118.700 0.179 0.000 2.217 69 N HA 0.166 4.906 4.740 0.000 0.000 0.239 69 N C -0.924 174.556 175.510 -0.051 0.000 1.330 69 N CA -0.294 52.827 53.050 0.118 0.000 0.838 69 N CB 0.167 38.750 38.487 0.160 0.000 1.287 69 N HN 0.123 nan 8.380 nan 0.000 0.498 70 I N 0.890 121.425 120.570 -0.058 0.000 2.466 70 I HA 0.398 4.568 4.170 0.000 0.000 0.289 70 I C -0.684 175.199 176.117 -0.390 0.000 1.026 70 I CA -1.215 59.931 61.300 -0.256 0.000 1.078 70 I CB 2.517 40.308 38.000 -0.348 0.000 1.249 70 I HN -0.295 nan 8.210 nan 0.000 0.429 71 V N 6.460 126.005 119.914 -0.614 0.000 2.427 71 V HA 0.355 4.475 4.120 0.000 0.000 0.286 71 V C -0.616 174.750 176.094 -1.213 0.000 1.034 71 V CA -0.487 61.109 62.300 -1.173 0.000 0.893 71 V CB 1.116 32.373 31.823 -0.943 0.000 0.982 71 V HN 0.419 nan 8.190 nan 0.000 0.452 72 Y N 3.906 123.464 120.300 -1.235 0.000 2.453 72 Y HA 0.735 5.285 4.550 0.000 0.000 0.326 72 Y C -0.271 175.177 175.900 -0.753 0.000 1.186 72 Y CA -0.488 57.277 58.100 -0.559 0.000 1.200 72 Y CB 1.631 40.023 38.460 -0.113 0.000 1.247 72 Y HN 0.494 nan 8.280 nan 0.000 0.482 73 F N 0.140 120.154 119.950 0.108 0.000 2.599 73 F HA 0.325 4.852 4.527 -0.000 0.000 0.311 73 F C -0.412 175.457 175.800 0.115 0.000 1.076 73 F CA -1.328 56.720 58.000 0.080 0.000 0.937 73 F CB 1.358 40.384 39.000 0.044 0.000 1.282 73 F HN 0.388 nan 8.300 nan 0.000 0.460 74 D N 1.122 121.695 120.400 0.289 0.000 2.377 74 D HA 0.198 4.838 4.640 0.000 0.000 0.245 74 D C -0.247 176.167 176.300 0.190 0.000 1.196 74 D CA -0.398 53.723 54.000 0.201 0.000 0.962 74 D CB 1.034 41.922 40.800 0.146 0.000 1.127 74 D HN 0.364 nan 8.370 nan 0.000 0.471 75 L N 1.533 122.843 121.223 0.144 0.000 2.525 75 L HA -0.051 4.289 4.340 0.000 0.000 0.278 75 L C 0.440 177.374 176.870 0.108 0.000 1.218 75 L CA 0.440 55.349 54.840 0.114 0.000 0.878 75 L CB -0.195 41.920 42.059 0.095 0.000 1.127 75 L HN 0.317 nan 8.230 nan 0.000 0.492 76 D N 1.460 121.919 120.400 0.099 0.000 3.018 76 D HA -0.212 4.428 4.640 0.000 0.000 0.224 76 D C -0.281 176.115 176.300 0.159 0.000 1.185 76 D CA 1.091 55.160 54.000 0.115 0.000 0.858 76 D CB -0.612 40.248 40.800 0.100 0.000 1.112 76 D HN 0.502 nan 8.370 nan 0.000 0.415 77 K N 0.055 120.548 120.400 0.155 0.000 2.156 77 K HA 0.407 4.727 4.320 0.000 0.000 0.254 77 K C 0.667 177.379 176.600 0.187 0.000 0.950 77 K CA -0.628 55.746 56.287 0.145 0.000 0.849 77 K CB 1.226 33.814 32.500 0.146 0.000 1.100 77 K HN 0.222 nan 8.250 nan 0.000 0.434 78 Y N -1.450 118.870 120.300 0.034 0.000 2.768 78 Y HA 0.221 4.771 4.550 -0.000 0.000 0.249 78 Y C -0.410 175.592 175.900 0.171 0.000 1.146 78 Y CA -1.396 56.623 58.100 -0.135 0.000 1.171 78 Y CB 0.038 38.344 38.460 -0.256 0.000 1.249 78 Y HN 0.366 nan 8.280 nan 0.000 0.567 79 D N 1.321 121.784 120.400 0.104 0.000 2.283 79 D HA 0.278 4.918 4.640 0.000 0.000 0.248 79 D C -0.164 176.280 176.300 0.239 0.000 1.072 79 D CA -0.401 53.668 54.000 0.115 0.000 0.929 79 D CB 1.914 42.704 40.800 -0.017 0.000 1.182 79 D HN 0.355 nan 8.370 nan 0.000 0.433 80 I N 1.545 122.205 120.570 0.150 0.000 2.312 80 I HA 0.134 4.304 4.170 0.000 0.000 0.291 80 I C 0.941 177.093 176.117 0.057 0.000 1.031 80 I CA -0.807 60.504 61.300 0.019 0.000 1.293 80 I CB 0.579 38.562 38.000 -0.030 0.000 1.403 80 I HN 0.012 nan 8.210 nan 0.000 0.484 81 R N 3.716 124.285 120.500 0.115 0.000 2.643 81 R HA 0.093 4.433 4.340 0.000 0.000 0.270 81 R C 1.200 177.559 176.300 0.098 0.000 1.061 81 R CA 0.039 56.227 56.100 0.146 0.000 1.107 81 R CB 0.638 31.061 30.300 0.204 0.000 0.999 81 R HN 0.607 nan 8.270 nan 0.000 0.460 82 S N 1.890 117.613 115.700 0.038 0.000 2.420 82 S HA -0.174 4.296 4.470 0.000 0.000 0.237 82 S C 0.883 175.449 174.600 -0.056 0.000 1.023 82 S CA 1.832 60.041 58.200 0.015 0.000 0.991 82 S CB -0.087 63.123 63.200 0.017 0.000 0.792 82 S HN 0.570 nan 8.310 nan 0.000 0.488 83 D N 0.534 120.836 120.400 -0.164 0.000 2.264 83 D HA -0.041 4.599 4.640 0.000 0.000 0.208 83 D C 0.997 177.028 176.300 -0.447 0.000 0.966 83 D CA 0.852 54.644 54.000 -0.346 0.000 0.864 83 D CB -0.242 40.243 40.800 -0.524 0.000 0.933 83 D HN 0.482 nan 8.370 nan 0.000 0.499 84 F N 0.251 120.134 119.950 -0.113 0.000 2.776 84 F HA 0.351 4.878 4.527 -0.000 0.000 0.300 84 F C 2.250 177.921 175.800 -0.215 0.000 1.116 84 F CA -0.237 57.671 58.000 -0.154 0.000 1.375 84 F CB -0.013 38.856 39.000 -0.219 0.000 1.109 84 F HN -0.083 nan 8.300 nan 0.000 0.585 85 A N 0.275 123.051 122.820 -0.073 0.000 1.883 85 A HA -0.280 4.040 4.320 0.000 0.000 0.217 85 A C 2.225 179.851 177.584 0.070 0.000 1.186 85 A CA 1.979 53.970 52.037 -0.077 0.000 0.624 85 A CB -0.820 18.244 19.000 0.108 0.000 0.822 85 A HN 0.440 nan 8.150 nan 0.000 0.444 86 Q N -1.094 118.738 119.800 0.053 0.000 2.084 86 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 86 Q C 2.135 178.189 176.000 0.089 0.000 0.978 86 Q CA 1.841 57.685 55.803 0.069 0.000 0.844 86 Q CB -0.203 28.552 28.738 0.027 0.000 0.898 86 Q HN 0.724 nan 8.270 nan 0.000 0.426 87 M N 0.032 119.685 119.600 0.087 0.000 2.086 87 M HA -0.180 4.300 4.480 0.000 0.000 0.261 87 M C 1.863 178.306 176.300 0.238 0.000 1.067 87 M CA 1.408 56.796 55.300 0.147 0.000 1.116 87 M CB 0.023 32.726 32.600 0.170 0.000 1.348 87 M HN 0.336 nan 8.290 nan 0.000 0.407 88 L N -0.175 121.149 121.223 0.168 0.000 2.156 88 L HA -0.206 4.134 4.340 0.000 0.000 0.208 88 L C 1.887 178.959 176.870 0.337 0.000 1.095 88 L CA 0.804 55.772 54.840 0.214 0.000 0.770 88 L CB -0.822 41.205 42.059 -0.054 0.000 0.914 88 L HN 0.255 nan 8.230 nan 0.000 0.439 89 D N 0.492 121.078 120.400 0.310 0.000 2.149 89 D HA -0.201 4.439 4.640 0.000 0.000 0.198 89 D C 2.228 178.644 176.300 0.193 0.000 0.990 89 D CA 1.526 55.684 54.000 0.263 0.000 0.839 89 D CB -0.051 40.870 40.800 0.202 0.000 0.948 89 D HN 0.322 nan 8.370 nan 0.000 0.460 90 A N 0.626 123.540 122.820 0.156 0.000 1.902 90 A HA -0.220 4.100 4.320 0.000 0.000 0.217 90 A C 1.962 179.592 177.584 0.076 0.000 1.181 90 A CA 1.386 53.465 52.037 0.070 0.000 0.623 90 A CB -0.759 18.232 19.000 -0.014 0.000 0.818 90 A HN 0.361 nan 8.150 nan 0.000 0.443 91 H N -0.739 118.436 119.070 0.175 0.000 2.389 91 H HA 0.001 4.557 4.556 0.000 0.000 0.299 91 H C 2.586 178.085 175.328 0.286 0.000 1.081 91 H CA 1.287 57.489 56.048 0.256 0.000 1.345 91 H CB -0.247 29.671 29.762 0.260 0.000 1.393 91 H HN 0.550 nan 8.280 nan 0.000 0.520 92 A N 1.507 124.531 122.820 0.340 0.000 1.902 92 A HA -0.204 4.116 4.320 0.000 0.000 0.217 92 A C 2.355 180.043 177.584 0.174 0.000 1.181 92 A CA 1.537 53.718 52.037 0.241 0.000 0.623 92 A CB -0.617 18.503 19.000 0.201 0.000 0.818 92 A HN 0.446 nan 8.150 nan 0.000 0.443 93 N N -1.038 117.753 118.700 0.153 0.000 2.069 93 N HA -0.206 4.534 4.740 0.000 0.000 0.191 93 N C 1.732 177.294 175.510 0.086 0.000 1.031 93 N CA 1.922 55.030 53.050 0.096 0.000 0.852 93 N CB -0.336 38.198 38.487 0.078 0.000 1.018 93 N HN 0.434 nan 8.380 nan 0.000 0.423 94 F N 1.745 121.683 119.950 -0.020 0.000 2.126 94 F HA -0.116 4.411 4.527 0.000 0.000 0.299 94 F C 2.254 178.025 175.800 -0.048 0.000 1.096 94 F CA 1.184 59.132 58.000 -0.088 0.000 1.255 94 F CB -0.372 38.527 39.000 -0.168 0.000 0.997 94 F HN 0.014 nan 8.300 nan 0.000 0.479 95 L N -0.160 121.127 121.223 0.106 0.000 2.056 95 L HA -0.162 4.178 4.340 0.000 0.000 0.207 95 L C 2.684 179.535 176.870 -0.033 0.000 1.078 95 L CA 1.251 56.131 54.840 0.067 0.000 0.749 95 L CB -0.609 41.602 42.059 0.254 0.000 0.901 95 L HN 0.013 nan 8.230 nan 0.000 0.433 96 R N -0.593 119.904 120.500 -0.006 0.000 2.081 96 R HA -0.118 4.222 4.340 0.000 0.000 0.235 96 R C 2.383 178.638 176.300 -0.075 0.000 1.131 96 R CA 1.660 57.748 56.100 -0.020 0.000 0.960 96 R CB -0.393 29.909 30.300 0.004 0.000 0.856 96 R HN 0.266 nan 8.270 nan 0.000 0.436 97 S N 0.576 116.196 115.700 -0.135 0.000 2.453 97 S HA -0.027 4.443 4.470 0.000 0.000 0.231 97 S C 0.006 174.461 174.600 -0.241 0.000 1.005 97 S CA 0.794 58.891 58.200 -0.172 0.000 0.949 97 S CB 0.004 63.095 63.200 -0.181 0.000 0.774 97 S HN 0.348 nan 8.310 nan 0.000 0.510 98 N N 0.839 119.327 118.700 -0.353 0.000 2.682 98 N HA 0.318 5.058 4.740 0.000 0.000 0.252 98 N C -2.622 172.843 175.510 -0.074 0.000 1.081 98 N CA -1.334 51.537 53.050 -0.298 0.000 0.844 98 N CB 1.670 39.713 38.487 -0.740 0.000 1.167 98 N HN -0.050 nan 8.380 nan 0.000 0.523 99 P HA -0.079 nan 4.420 nan 0.000 0.229 99 P C 1.005 178.353 177.300 0.080 0.000 1.160 99 P CA 0.748 63.870 63.100 0.038 0.000 0.777 99 P CB 0.305 32.016 31.700 0.017 0.000 0.814 100 S N -2.913 112.855 115.700 0.113 0.000 2.527 100 S HA -0.031 4.439 4.470 0.000 0.000 0.222 100 S C 0.494 175.127 174.600 0.054 0.000 0.985 100 S CA 0.018 58.259 58.200 0.068 0.000 0.921 100 S CB -1.054 62.161 63.200 0.025 0.000 0.772 100 S HN -0.001 nan 8.310 nan 0.000 0.529 101 Y N 2.068 122.392 120.300 0.040 0.000 2.308 101 Y HA 0.583 5.133 4.550 0.000 0.000 0.329 101 Y C 0.403 176.417 175.900 0.190 0.000 1.111 101 Y CA -0.721 57.466 58.100 0.146 0.000 1.179 101 Y CB 0.953 39.527 38.460 0.189 0.000 1.201 101 Y HN 0.045 nan 8.280 nan 0.000 0.483 102 K N 2.428 123.018 120.400 0.316 0.000 2.292 102 K HA 0.600 4.920 4.320 0.000 0.000 0.257 102 K C -1.503 175.232 176.600 0.225 0.000 0.940 102 K CA -0.804 55.615 56.287 0.221 0.000 0.811 102 K CB 1.743 34.306 32.500 0.106 0.000 1.120 102 K HN 0.531 nan 8.250 nan 0.000 0.428 103 V N 3.406 123.379 119.914 0.097 0.000 2.539 103 V HA 0.388 4.508 4.120 0.000 0.000 0.292 103 V C -0.801 175.214 176.094 -0.132 0.000 1.045 103 V CA -0.035 62.143 62.300 -0.203 0.000 0.945 103 V CB 1.832 33.454 31.823 -0.335 0.000 0.993 103 V HN 0.846 nan 8.190 nan 0.000 0.464 104 T N 6.025 120.476 114.554 -0.171 0.000 2.771 104 T HA 0.488 4.838 4.350 0.000 0.000 0.281 104 T C -0.510 174.121 174.700 -0.115 0.000 0.982 104 T CA -0.271 61.771 62.100 -0.097 0.000 0.978 104 T CB 1.277 70.118 68.868 -0.044 0.000 0.930 104 T HN 0.509 nan 8.240 nan 0.000 0.447 105 V N 4.304 124.167 119.914 -0.086 0.000 2.333 105 V HA 0.304 4.424 4.120 0.000 0.000 0.274 105 V C 0.244 176.309 176.094 -0.049 0.000 1.028 105 V CA -0.774 61.480 62.300 -0.078 0.000 0.851 105 V CB 0.750 32.531 31.823 -0.070 0.000 1.000 105 V HN 0.845 nan 8.190 nan 0.000 0.456 106 E N 3.585 123.781 120.200 -0.007 0.000 2.081 106 E HA 0.537 4.887 4.350 0.000 0.000 0.281 106 E C 0.386 176.954 176.600 -0.053 0.000 0.986 106 E CA -0.267 56.153 56.400 0.033 0.000 0.796 106 E CB 1.797 31.605 29.700 0.180 0.000 1.085 106 E HN 0.819 nan 8.360 nan 0.000 0.398 107 G N 2.984 111.667 108.800 -0.195 0.000 2.371 107 G HA2 0.376 4.336 3.960 0.000 0.000 0.326 107 G HA3 0.376 4.336 3.960 0.000 0.000 0.326 107 G C -0.627 174.027 174.900 -0.410 0.000 1.127 107 G CA -0.296 44.681 45.100 -0.205 0.000 0.885 107 G HN 0.516 nan 8.290 nan 0.000 0.477 108 H N -0.326 118.729 119.070 -0.025 0.000 2.928 108 H HA 0.687 5.243 4.556 0.000 0.000 0.371 108 H C -0.383 174.926 175.328 -0.032 0.000 1.186 108 H CA -0.443 55.605 56.048 0.000 0.000 1.134 108 H CB 2.385 32.161 29.762 0.022 0.000 1.824 108 H HN 0.769 nan 8.280 nan 0.000 0.554 109 A N 1.166 124.052 122.820 0.110 0.000 2.430 109 A HA 0.425 4.745 4.320 0.000 0.000 0.300 109 A C -0.548 177.067 177.584 0.052 0.000 1.124 109 A CA -0.808 51.255 52.037 0.043 0.000 0.766 109 A CB 1.268 20.259 19.000 -0.014 0.000 1.328 109 A HN 0.796 nan 8.150 nan 0.000 0.424 110 D N -0.682 119.718 120.400 0.000 0.000 2.398 110 D HA 0.196 4.836 4.640 0.000 0.000 0.247 110 D C 0.844 177.063 176.300 -0.136 0.000 1.227 110 D CA 0.236 54.190 54.000 -0.077 0.000 0.980 110 D CB 0.360 41.035 40.800 -0.208 0.000 1.106 110 D HN 0.675 nan 8.370 nan 0.000 0.493 111 E N -0.760 119.322 120.200 -0.196 0.000 2.427 111 E HA -0.106 4.244 4.350 0.000 0.000 0.196 111 E C 0.126 176.663 176.600 -0.105 0.000 1.028 111 E CA 0.053 56.410 56.400 -0.072 0.000 0.864 111 E CB -0.094 29.647 29.700 0.068 0.000 0.813 111 E HN 0.274 nan 8.360 nan 0.000 0.514 112 R N 1.196 121.553 120.500 -0.237 0.000 2.449 112 R HA 0.379 4.719 4.340 0.000 0.000 0.296 112 R C 0.398 176.666 176.300 -0.054 0.000 1.047 112 R CA 0.692 56.709 56.100 -0.139 0.000 1.018 112 R CB 1.008 31.198 30.300 -0.184 0.000 0.962 112 R HN 0.366 nan 8.270 nan 0.000 0.428 113 G N 1.175 109.965 108.800 -0.016 0.000 2.342 113 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 113 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 113 G C -0.835 174.085 174.900 0.033 0.000 1.243 113 G CA -0.434 44.679 45.100 0.022 0.000 1.083 113 G HN 0.696 nan 8.290 nan 0.000 0.500 114 T N -1.728 112.869 114.554 0.072 0.000 2.907 114 T HA 0.743 5.093 4.350 0.000 0.000 0.292 114 T C -1.790 172.952 174.700 0.069 0.000 1.043 114 T CA -0.874 61.263 62.100 0.062 0.000 1.003 114 T CB 2.750 71.650 68.868 0.053 0.000 1.084 114 T HN 0.315 nan 8.240 nan 0.000 0.483 115 P HA -0.098 nan 4.420 nan 0.000 0.214 115 P C 1.566 178.871 177.300 0.008 0.000 1.163 115 P CA 1.080 64.196 63.100 0.026 0.000 0.883 115 P CB 0.171 31.885 31.700 0.023 0.000 0.788 116 E N -1.587 118.623 120.200 0.016 0.000 2.072 116 E HA -0.191 4.159 4.350 0.000 0.000 0.191 116 E C 2.119 178.702 176.600 -0.027 0.000 0.985 116 E CA 1.101 57.495 56.400 -0.009 0.000 0.801 116 E CB -0.973 28.729 29.700 0.004 0.000 0.750 116 E HN 0.356 nan 8.360 nan 0.000 0.452 117 Y N 2.403 122.678 120.300 -0.042 0.000 2.181 117 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 117 Y C 1.722 177.586 175.900 -0.059 0.000 1.146 117 Y CA 1.627 59.698 58.100 -0.049 0.000 1.164 117 Y CB -0.196 38.239 38.460 -0.041 0.000 0.982 117 Y HN -0.007 nan 8.280 nan 0.000 0.515 118 N N 0.405 119.052 118.700 -0.089 0.000 2.453 118 N HA -0.145 4.595 4.740 0.000 0.000 0.183 118 N C 1.678 177.059 175.510 -0.215 0.000 1.041 118 N CA 0.990 53.961 53.050 -0.131 0.000 0.900 118 N CB -0.308 38.174 38.487 -0.008 0.000 0.961 118 N HN 0.366 nan 8.380 nan 0.000 0.443 119 I N 0.651 121.089 120.570 -0.220 0.000 2.248 119 I HA -0.294 3.876 4.170 0.000 0.000 0.248 119 I C 2.237 178.175 176.117 -0.299 0.000 1.107 119 I CA 1.363 62.526 61.300 -0.228 0.000 1.373 119 I CB -1.407 36.471 38.000 -0.203 0.000 1.055 119 I HN 0.228 nan 8.210 nan 0.000 0.418 120 S N 0.893 116.334 115.700 -0.430 0.000 2.402 120 S HA -0.106 4.364 4.470 0.000 0.000 0.229 120 S C 2.041 176.404 174.600 -0.394 0.000 1.021 120 S CA 0.778 58.709 58.200 -0.449 0.000 0.974 120 S CB -0.761 62.064 63.200 -0.626 0.000 0.800 120 S HN 0.460 nan 8.310 nan 0.000 0.484 121 L N 1.320 122.330 121.223 -0.356 0.000 2.056 121 L HA 0.100 4.440 4.340 0.000 0.000 0.207 121 L C 3.063 179.774 176.870 -0.265 0.000 1.078 121 L CA 1.125 55.809 54.840 -0.261 0.000 0.749 121 L CB -1.291 40.678 42.059 -0.150 0.000 0.901 121 L HN 0.507 nan 8.230 nan 0.000 0.433 122 G N -0.318 108.343 108.800 -0.231 0.000 2.418 122 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 122 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 122 G C 1.448 176.196 174.900 -0.254 0.000 1.158 122 G CA 0.539 45.504 45.100 -0.224 0.000 0.771 122 G HN 0.401 nan 8.290 nan 0.000 0.545 123 E N 0.115 120.156 120.200 -0.265 0.000 2.072 123 E HA -0.072 4.278 4.350 0.000 0.000 0.191 123 E C 2.753 179.193 176.600 -0.267 0.000 0.985 123 E CA 0.430 56.682 56.400 -0.246 0.000 0.801 123 E CB -0.109 29.448 29.700 -0.240 0.000 0.750 123 E HN 0.332 nan 8.360 nan 0.000 0.452 124 R N 0.634 120.917 120.500 -0.363 0.000 2.081 124 R HA -0.099 4.241 4.340 0.000 0.000 0.235 124 R C 2.433 178.552 176.300 -0.302 0.000 1.131 124 R CA 1.239 57.050 56.100 -0.481 0.000 0.960 124 R CB -0.107 29.636 30.300 -0.929 0.000 0.856 124 R HN 0.062 nan 8.270 nan 0.000 0.436 125 R N 0.057 120.330 120.500 -0.377 0.000 2.066 125 R HA -0.062 4.278 4.340 0.000 0.000 0.232 125 R C 2.383 178.572 176.300 -0.186 0.000 1.131 125 R CA 1.407 57.187 56.100 -0.534 0.000 0.955 125 R CB -0.419 29.334 30.300 -0.912 0.000 0.851 125 R HN 0.193 nan 8.270 nan 0.000 0.432 126 A N 1.505 124.232 122.820 -0.155 0.000 1.883 126 A HA -0.244 4.076 4.320 0.000 0.000 0.217 126 A C 2.001 179.561 177.584 -0.040 0.000 1.186 126 A CA 1.712 53.702 52.037 -0.079 0.000 0.624 126 A CB -0.870 18.063 19.000 -0.112 0.000 0.822 126 A HN 0.404 nan 8.150 nan 0.000 0.444 127 N N 0.173 118.835 118.700 -0.062 0.000 2.166 127 N HA -0.154 4.586 4.740 0.000 0.000 0.186 127 N C 1.923 177.466 175.510 0.054 0.000 1.019 127 N CA 1.367 54.404 53.050 -0.020 0.000 0.856 127 N CB -0.201 38.253 38.487 -0.055 0.000 0.993 127 N HN 0.408 nan 8.380 nan 0.000 0.426 128 A N 0.799 123.678 122.820 0.098 0.000 1.902 128 A HA -0.080 4.240 4.320 0.000 0.000 0.217 128 A C 2.490 180.187 177.584 0.188 0.000 1.181 128 A CA 1.281 53.432 52.037 0.190 0.000 0.623 128 A CB -0.809 18.358 19.000 0.277 0.000 0.818 128 A HN 0.182 nan 8.150 nan 0.000 0.443 129 V N 0.330 120.337 119.914 0.155 0.000 2.287 129 V HA -0.307 3.813 4.120 0.000 0.000 0.248 129 V C 2.555 178.728 176.094 0.133 0.000 1.053 129 V CA 2.490 64.864 62.300 0.123 0.000 1.027 129 V CB -0.705 31.148 31.823 0.050 0.000 0.646 129 V HN 0.731 nan 8.190 nan 0.000 0.447 130 K N -0.580 119.871 120.400 0.084 0.000 2.044 130 K HA -0.238 4.082 4.320 0.000 0.000 0.210 130 K C 2.213 178.870 176.600 0.094 0.000 1.049 130 K CA 1.855 58.185 56.287 0.071 0.000 0.927 130 K CB -0.162 32.357 32.500 0.032 0.000 0.713 130 K HN 0.235 nan 8.250 nan 0.000 0.443 131 M N -0.330 119.334 119.600 0.108 0.000 2.117 131 M HA -0.165 4.315 4.480 0.000 0.000 0.262 131 M C 2.148 178.517 176.300 0.116 0.000 1.065 131 M CA 1.501 56.861 55.300 0.100 0.000 1.114 131 M CB -1.127 31.538 32.600 0.108 0.000 1.361 131 M HN 0.245 nan 8.290 nan 0.000 0.408 132 Y N 1.229 121.566 120.300 0.062 0.000 2.145 132 Y HA -0.201 4.350 4.550 0.000 0.000 0.286 132 Y C 2.223 178.161 175.900 0.063 0.000 1.145 132 Y CA 1.667 59.806 58.100 0.064 0.000 1.148 132 Y CB -0.279 38.225 38.460 0.073 0.000 0.981 132 Y HN 0.072 nan 8.280 nan 0.000 0.507 133 L N -0.043 121.329 121.223 0.249 0.000 2.079 133 L HA -0.292 4.048 4.340 0.000 0.000 0.210 133 L C 2.494 179.397 176.870 0.054 0.000 1.081 133 L CA 1.646 56.588 54.840 0.170 0.000 0.752 133 L CB -0.641 41.522 42.059 0.172 0.000 0.896 133 L HN 0.355 nan 8.230 nan 0.000 0.433 134 Q N -0.406 119.416 119.800 0.037 0.000 2.119 134 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 134 Q C 2.296 178.274 176.000 -0.036 0.000 0.972 134 Q CA 1.332 57.140 55.803 0.009 0.000 0.847 134 Q CB -0.366 28.383 28.738 0.018 0.000 0.903 134 Q HN 0.623 nan 8.270 nan 0.000 0.433 135 G N 1.181 109.927 108.800 -0.090 0.000 2.479 135 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 135 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 135 G C 1.345 176.142 174.900 -0.171 0.000 1.115 135 G CA 0.521 45.529 45.100 -0.153 0.000 0.757 135 G HN 0.069 nan 8.290 nan 0.000 0.560 136 K N 0.140 120.441 120.400 -0.166 0.000 2.397 136 K HA 0.236 4.556 4.320 0.000 0.000 0.202 136 K C 1.440 178.026 176.600 -0.023 0.000 1.022 136 K CA 0.429 56.657 56.287 -0.099 0.000 1.141 136 K CB 0.579 33.034 32.500 -0.076 0.000 0.857 136 K HN 0.344 nan 8.250 nan 0.000 0.514 137 G N 0.717 109.505 108.800 -0.019 0.000 2.176 137 G HA2 -0.240 3.720 3.960 0.000 0.000 0.232 137 G HA3 -0.240 3.720 3.960 0.000 0.000 0.232 137 G C 0.197 175.109 174.900 0.020 0.000 0.986 137 G CA 0.023 45.123 45.100 0.001 0.000 0.643 137 G HN 0.115 nan 8.290 nan 0.000 0.522 138 V N 1.570 121.506 119.914 0.036 0.000 2.637 138 V HA 0.538 4.658 4.120 0.000 0.000 0.296 138 V C 1.311 177.431 176.094 0.044 0.000 1.046 138 V CA 0.517 62.851 62.300 0.056 0.000 1.066 138 V CB 1.543 33.422 31.823 0.093 0.000 0.968 138 V HN 0.628 nan 8.190 nan 0.000 0.483 139 S N 3.783 119.508 115.700 0.043 0.000 2.564 139 S HA 0.349 4.819 4.470 0.000 0.000 0.278 139 S C 1.394 176.017 174.600 0.038 0.000 1.333 139 S CA -0.060 58.160 58.200 0.034 0.000 1.048 139 S CB 1.260 64.478 63.200 0.030 0.000 0.900 139 S HN 1.012 nan 8.310 nan 0.000 0.505 140 A N 3.690 126.526 122.820 0.028 0.000 2.024 140 A HA -0.083 4.237 4.320 0.000 0.000 0.220 140 A C 1.624 179.222 177.584 0.023 0.000 1.164 140 A CA 1.698 53.749 52.037 0.024 0.000 0.643 140 A CB -0.558 18.451 19.000 0.015 0.000 0.806 140 A HN 0.928 nan 8.150 nan 0.000 0.451 141 D N -0.467 119.948 120.400 0.025 0.000 2.350 141 D HA -0.108 4.532 4.640 0.000 0.000 0.216 141 D C 1.403 177.726 176.300 0.037 0.000 0.968 141 D CA 0.859 54.873 54.000 0.024 0.000 0.894 141 D CB -0.150 40.663 40.800 0.021 0.000 0.909 141 D HN 0.645 nan 8.370 nan 0.000 0.520 142 Q N -0.090 119.741 119.800 0.053 0.000 2.282 142 Q HA 0.242 4.582 4.340 0.000 0.000 0.206 142 Q C 0.111 176.157 176.000 0.078 0.000 0.878 142 Q CA 0.128 55.981 55.803 0.082 0.000 0.944 142 Q CB 1.096 29.900 28.738 0.110 0.000 1.100 142 Q HN 0.252 nan 8.270 nan 0.000 0.509 143 I N 0.324 120.922 120.570 0.046 0.000 2.439 143 I HA 0.293 4.463 4.170 0.000 0.000 0.285 143 I C -0.507 175.610 176.117 0.001 0.000 1.021 143 I CA -0.530 60.784 61.300 0.024 0.000 1.091 143 I CB 2.138 40.154 38.000 0.028 0.000 1.242 143 I HN -0.185 nan 8.210 nan 0.000 0.439 144 S N 6.384 122.075 115.700 -0.016 0.000 2.578 144 S HA 0.751 5.221 4.470 0.000 0.000 0.301 144 S C -0.416 174.154 174.600 -0.049 0.000 1.091 144 S CA -0.632 57.549 58.200 -0.031 0.000 1.032 144 S CB 2.126 65.310 63.200 -0.028 0.000 1.064 144 S HN 0.595 nan 8.310 nan 0.000 0.508 145 I N -0.566 119.966 120.570 -0.065 0.000 2.509 145 I HA 0.855 5.025 4.170 0.000 0.000 0.293 145 I C -1.420 174.625 176.117 -0.121 0.000 1.020 145 I CA -0.852 60.395 61.300 -0.088 0.000 1.088 145 I CB 1.772 39.717 38.000 -0.093 0.000 1.267 145 I HN 0.290 nan 8.210 nan 0.000 0.430 146 V N 4.879 124.706 119.914 -0.146 0.000 2.482 146 V HA 0.379 4.499 4.120 0.000 0.000 0.295 146 V C 0.040 175.941 176.094 -0.322 0.000 1.026 146 V CA -0.423 61.728 62.300 -0.248 0.000 0.856 146 V CB 1.462 33.127 31.823 -0.263 0.000 1.001 146 V HN 0.875 nan 8.190 nan 0.000 0.424 147 S N 3.469 118.955 115.700 -0.356 0.000 2.513 147 S HA 0.484 4.954 4.470 0.000 0.000 0.276 147 S C 0.076 174.382 174.600 -0.490 0.000 1.254 147 S CA -0.214 57.772 58.200 -0.357 0.000 1.053 147 S CB 0.459 63.495 63.200 -0.275 0.000 0.958 147 S HN 0.586 nan 8.310 nan 0.000 0.491 148 Y N 4.012 124.120 120.300 -0.320 0.000 2.458 148 Y HA 0.270 4.820 4.550 0.000 0.000 0.256 148 Y C 1.892 177.715 175.900 -0.129 0.000 1.159 148 Y CA 0.293 58.267 58.100 -0.209 0.000 1.261 148 Y CB -0.177 38.165 38.460 -0.198 0.000 1.119 148 Y HN 1.056 nan 8.280 nan 0.000 0.524 149 G N 1.976 110.739 108.800 -0.063 0.000 2.651 149 G HA2 -0.435 3.525 3.960 0.000 0.000 0.315 149 G HA3 -0.435 3.525 3.960 0.000 0.000 0.315 149 G C 0.974 175.906 174.900 0.054 0.000 1.258 149 G CA 0.918 45.995 45.100 -0.038 0.000 1.002 149 G HN 0.512 nan 8.290 nan 0.000 0.551 150 K N 0.500 120.934 120.400 0.056 0.000 2.437 150 K HA 0.416 4.736 4.320 0.000 0.000 0.205 150 K C 1.101 177.761 176.600 0.101 0.000 1.026 150 K CA 0.518 56.854 56.287 0.082 0.000 1.153 150 K CB 0.730 33.258 32.500 0.047 0.000 0.863 150 K HN 0.330 nan 8.250 nan 0.000 0.502 151 E N 1.780 122.057 120.200 0.128 0.000 2.285 151 E HA 0.009 4.359 4.350 0.000 0.000 0.194 151 E C 0.011 176.680 176.600 0.114 0.000 0.997 151 E CA 0.769 57.242 56.400 0.122 0.000 0.845 151 E CB 0.252 30.041 29.700 0.149 0.000 0.782 151 E HN 0.302 nan 8.360 nan 0.000 0.491 152 K N 1.515 122.002 120.400 0.146 0.000 2.842 152 K HA 0.229 4.549 4.320 0.000 0.000 0.176 152 K C -2.562 174.045 176.600 0.011 0.000 1.080 152 K CA -1.410 54.912 56.287 0.058 0.000 0.954 152 K CB 1.796 34.279 32.500 -0.028 0.000 1.203 152 K HN -0.028 nan 8.250 nan 0.000 0.611 153 P HA 0.004 nan 4.420 nan 0.000 0.268 153 P C 0.405 177.666 177.300 -0.066 0.000 1.205 153 P CA 0.093 63.185 63.100 -0.014 0.000 0.771 153 P CB 1.434 33.149 31.700 0.026 0.000 0.858 154 A N 3.551 126.319 122.820 -0.086 0.000 1.929 154 A HA 0.099 4.419 4.320 0.000 0.000 0.216 154 A C 1.082 178.647 177.584 -0.032 0.000 1.176 154 A CA 1.708 53.700 52.037 -0.073 0.000 0.628 154 A CB -0.576 18.392 19.000 -0.054 0.000 0.816 154 A HN 0.560 nan 8.150 nan 0.000 0.444 155 V N -3.639 116.266 119.914 -0.015 0.000 3.007 155 V HA 0.663 4.783 4.120 0.000 0.000 0.311 155 V C -0.605 175.473 176.094 -0.028 0.000 1.120 155 V CA -1.279 61.008 62.300 -0.020 0.000 0.980 155 V CB 1.521 33.331 31.823 -0.020 0.000 1.033 155 V HN 0.193 nan 8.190 nan 0.000 0.429 156 L N 2.586 123.777 121.223 -0.052 0.000 2.399 156 L HA 0.960 5.300 4.340 0.000 0.000 0.266 156 L C 0.805 177.574 176.870 -0.167 0.000 1.114 156 L CA 0.433 55.216 54.840 -0.094 0.000 0.804 156 L CB 1.290 43.302 42.059 -0.078 0.000 1.146 156 L HN 1.336 nan 8.230 nan 0.000 0.451 157 G N 0.162 108.758 108.800 -0.340 0.000 2.326 157 G HA2 0.042 4.002 3.960 0.000 0.000 0.413 157 G HA3 0.042 4.002 3.960 0.000 0.000 0.413 157 G C -0.852 173.685 174.900 -0.605 0.000 1.444 157 G CA -0.830 44.003 45.100 -0.446 0.000 1.002 157 G HN 0.668 nan 8.290 nan 0.000 0.649 158 H N 0.389 119.372 119.070 -0.144 0.000 2.575 158 H HA 0.251 4.807 4.556 -0.000 0.000 0.256 158 H C -0.067 174.968 175.328 -0.489 0.000 1.162 158 H CA 0.460 56.394 56.048 -0.190 0.000 0.969 158 H CB 0.772 30.543 29.762 0.015 0.000 1.796 158 H HN 0.733 nan 8.280 nan 0.000 0.607 159 D N -0.672 119.385 120.400 -0.572 0.000 2.553 159 D HA 0.039 4.679 4.640 0.000 0.000 0.249 159 D C 1.127 177.018 176.300 -0.681 0.000 1.062 159 D CA -0.759 52.940 54.000 -0.501 0.000 1.085 159 D CB 1.151 41.822 40.800 -0.215 0.000 1.350 159 D HN -0.112 nan 8.370 nan 0.000 0.575 160 E N -0.013 120.009 120.200 -0.296 0.000 2.204 160 E HA -0.091 4.259 4.350 0.000 0.000 0.195 160 E C 1.831 178.384 176.600 -0.079 0.000 0.990 160 E CA 1.628 57.969 56.400 -0.098 0.000 0.821 160 E CB -0.590 29.121 29.700 0.019 0.000 0.750 160 E HN 0.502 nan 8.360 nan 0.000 0.477 161 A N 0.764 123.512 122.820 -0.120 0.000 1.892 161 A HA -0.152 4.168 4.320 0.000 0.000 0.218 161 A C 2.445 179.984 177.584 -0.075 0.000 1.188 161 A CA 2.338 54.322 52.037 -0.087 0.000 0.631 161 A CB -1.096 17.850 19.000 -0.090 0.000 0.822 161 A HN 0.409 nan 8.150 nan 0.000 0.447 162 A N -1.559 121.179 122.820 -0.136 0.000 1.872 162 A HA 0.059 4.379 4.320 0.000 0.000 0.214 162 A C 2.096 179.742 177.584 0.104 0.000 1.187 162 A CA 1.415 53.414 52.037 -0.064 0.000 0.614 162 A CB -0.757 18.157 19.000 -0.143 0.000 0.826 162 A HN 0.525 nan 8.150 nan 0.000 0.442 163 Y N 0.990 121.307 120.300 0.029 0.000 2.165 163 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 163 Y C 2.995 178.943 175.900 0.081 0.000 1.155 163 Y CA 0.768 58.903 58.100 0.058 0.000 1.164 163 Y CB -1.218 37.281 38.460 0.065 0.000 0.978 163 Y HN 0.262 nan 8.280 nan 0.000 0.513 164 S N -0.232 115.598 115.700 0.216 0.000 2.382 164 S HA -0.166 4.304 4.470 0.000 0.000 0.228 164 S C 1.912 176.612 174.600 0.168 0.000 1.027 164 S CA 1.242 59.537 58.200 0.158 0.000 0.991 164 S CB -0.201 63.035 63.200 0.062 0.000 0.823 164 S HN 0.443 nan 8.310 nan 0.000 0.469 165 K N 0.990 121.463 120.400 0.121 0.000 2.288 165 K HA 0.091 4.411 4.320 0.000 0.000 0.201 165 K C 1.272 178.028 176.600 0.261 0.000 1.048 165 K CA 0.769 57.158 56.287 0.170 0.000 0.956 165 K CB -0.028 32.514 32.500 0.069 0.000 0.746 165 K HN 0.198 nan 8.250 nan 0.000 0.461 166 N N 0.582 119.401 118.700 0.199 0.000 2.405 166 N HA -0.016 4.724 4.740 0.000 0.000 0.175 166 N C -0.034 175.571 175.510 0.158 0.000 1.051 166 N CA 0.442 53.574 53.050 0.136 0.000 0.899 166 N CB 0.316 38.883 38.487 0.132 0.000 1.000 166 N HN 0.021 nan 8.380 nan 0.000 0.451 167 R N 2.296 122.933 120.500 0.227 0.000 2.429 167 R HA 0.158 4.498 4.340 0.000 0.000 0.302 167 R C 0.273 176.763 176.300 0.315 0.000 1.268 167 R CA -0.011 56.234 56.100 0.241 0.000 1.090 167 R CB 0.166 30.618 30.300 0.254 0.000 1.102 167 R HN 0.169 nan 8.270 nan 0.000 0.522 168 R N 0.463 121.096 120.500 0.222 0.000 2.734 168 R HA 0.637 4.977 4.340 0.000 0.000 0.271 168 R C -2.082 174.324 176.300 0.176 0.000 1.021 168 R CA -0.818 55.337 56.100 0.092 0.000 0.893 168 R CB 1.582 31.692 30.300 -0.317 0.000 1.244 168 R HN 0.306 nan 8.270 nan 0.000 0.464 169 A N 1.629 124.520 122.820 0.118 0.000 2.343 169 A HA 0.602 4.922 4.320 0.000 0.000 0.308 169 A C -1.037 176.517 177.584 -0.050 0.000 1.092 169 A CA -0.717 51.374 52.037 0.090 0.000 0.751 169 A CB 1.769 20.859 19.000 0.149 0.000 1.203 169 A HN 0.386 nan 8.150 nan 0.000 0.452 170 V N 3.301 123.210 119.914 -0.008 0.000 2.417 170 V HA 0.387 4.507 4.120 0.000 0.000 0.291 170 V C -0.634 175.406 176.094 -0.091 0.000 1.024 170 V CA -0.452 61.811 62.300 -0.061 0.000 0.861 170 V CB 1.233 33.051 31.823 -0.007 0.000 0.985 170 V HN 0.733 nan 8.190 nan 0.000 0.436 171 L N 6.002 127.127 121.223 -0.163 0.000 2.260 171 L HA 0.584 4.924 4.340 0.000 0.000 0.289 171 L C -0.203 176.547 176.870 -0.199 0.000 1.057 171 L CA 0.236 54.922 54.840 -0.258 0.000 0.811 171 L CB 1.460 43.229 42.059 -0.485 0.000 1.184 171 L HN 0.430 nan 8.230 nan 0.000 0.429 172 V N 3.329 123.096 119.914 -0.245 0.000 2.656 172 V HA 0.396 4.516 4.120 0.000 0.000 0.307 172 V C -1.006 174.944 176.094 -0.239 0.000 1.051 172 V CA -0.814 61.411 62.300 -0.124 0.000 0.893 172 V CB 1.750 33.559 31.823 -0.023 0.000 0.999 172 V HN 0.398 nan 8.190 nan 0.000 0.426 173 Y N 4.718 125.072 120.300 0.090 0.000 2.491 173 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 173 Y C 0.192 176.152 175.900 0.101 0.000 0.969 173 Y CA -0.323 57.855 58.100 0.131 0.000 1.241 173 Y CB 0.909 39.478 38.460 0.181 0.000 1.105 173 Y HN 0.454 nan 8.280 nan 0.000 0.503 174 L N 0.000 121.322 121.223 0.166 0.000 2.949 174 L HA 0.000 4.340 4.340 0.000 0.000 0.249 174 L CA 0.000 54.904 54.840 0.106 0.000 0.813 174 L CB 0.000 42.097 42.059 0.064 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502