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 1y9l_1_A DATA FIRST_RESID 33 DATA SEQUENCE EKEWHIVPVS KDYFSIPNDL LWSFNTTNKS INVYSKcISG KAVYSFNAGK DATA SEQUENCE FMGNFNVKEV DGcFMDAQKI AIDKLFSMLK DGVVLKGNKI NDTILIEKDG DATA SEQUENCE EVKLKLIRGI 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.546 176.600 -0.090 0.000 1.382 33 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 33 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 34 K N 2.287 122.623 120.400 -0.106 0.000 2.281 34 K HA 0.606 4.926 4.320 -0.001 0.000 0.242 34 K C -1.044 175.284 176.600 -0.454 0.000 0.971 34 K CA -0.929 55.139 56.287 -0.365 0.000 0.834 34 K CB 1.834 33.980 32.500 -0.591 0.000 1.181 34 K HN 0.338 nan 8.250 nan 0.000 0.435 35 E N 0.311 120.156 120.200 -0.592 0.000 2.343 35 E HA 0.486 4.836 4.350 -0.001 0.000 0.270 35 E C -1.257 175.118 176.600 -0.374 0.000 0.895 35 E CA -0.760 55.488 56.400 -0.254 0.000 0.767 35 E CB 1.894 31.570 29.700 -0.041 0.000 1.248 35 E HN 0.336 nan 8.360 nan 0.000 0.440 36 W N 1.385 122.779 121.300 0.158 0.000 3.083 36 W HA 0.295 4.955 4.660 -0.001 0.000 0.333 36 W C -0.438 176.235 176.519 0.257 0.000 1.217 36 W CA -0.628 56.781 57.345 0.106 0.000 1.170 36 W CB 1.617 31.064 29.460 -0.022 0.000 1.437 36 W HN 0.663 nan 8.180 nan 0.000 0.557 37 H N -0.438 118.859 119.070 0.380 0.000 2.731 37 H HA 0.607 5.162 4.556 -0.001 0.000 0.368 37 H C -0.779 174.665 175.328 0.193 0.000 1.168 37 H CA -0.883 55.360 56.048 0.324 0.000 1.181 37 H CB 1.862 31.747 29.762 0.205 0.000 1.743 37 H HN 0.276 nan 8.280 nan 0.000 0.547 38 I N 1.839 122.537 120.570 0.214 0.000 2.474 38 I HA 0.081 4.250 4.170 -0.001 0.000 0.287 38 I C -0.105 176.061 176.117 0.083 0.000 1.048 38 I CA -0.688 60.618 61.300 0.010 0.000 1.383 38 I CB 1.368 39.357 38.000 -0.018 0.000 1.412 38 I HN 0.242 nan 8.210 nan 0.000 0.531 39 V N 8.436 128.350 119.914 -0.000 0.000 2.350 39 V HA 0.297 4.416 4.120 -0.001 0.000 0.285 39 V C -2.070 174.052 176.094 0.046 0.000 1.014 39 V CA -1.684 60.648 62.300 0.054 0.000 0.831 39 V CB 1.379 33.224 31.823 0.038 0.000 1.000 39 V HN 0.590 nan 8.190 nan 0.000 0.433 40 P HA 0.226 nan 4.420 nan 0.000 0.275 40 P C 0.268 177.719 177.300 0.252 0.000 1.228 40 P CA 0.147 63.358 63.100 0.183 0.000 0.786 40 P CB 2.316 34.221 31.700 0.341 0.000 0.927 41 V N 0.835 120.856 119.914 0.177 0.000 2.911 41 V HA 0.033 4.152 4.120 -0.001 0.000 0.237 41 V C 1.390 177.531 176.094 0.078 0.000 1.156 41 V CA 0.850 63.249 62.300 0.165 0.000 1.180 41 V CB -0.159 31.700 31.823 0.060 0.000 0.932 41 V HN 0.628 nan 8.190 nan 0.000 0.483 42 S N 1.092 116.778 115.700 -0.023 0.000 2.576 42 S HA 0.072 4.541 4.470 -0.001 0.000 0.276 42 S C 1.329 175.538 174.600 -0.651 0.000 1.339 42 S CA 0.029 58.100 58.200 -0.216 0.000 1.039 42 S CB 1.041 64.194 63.200 -0.079 0.000 0.902 42 S HN 0.581 nan 8.310 nan 0.000 0.516 43 K N 2.343 122.226 120.400 -0.861 0.000 2.283 43 K HA -0.074 4.245 4.320 -0.001 0.000 0.202 43 K C 0.625 176.799 176.600 -0.709 0.000 1.048 43 K CA 1.586 57.157 56.287 -1.193 0.000 0.948 43 K CB -0.262 31.832 32.500 -0.675 0.000 0.742 43 K HN 0.486 nan 8.250 nan 0.000 0.458 44 D N 0.363 120.373 120.400 -0.649 0.000 2.311 44 D HA -0.163 4.477 4.640 -0.001 0.000 0.212 44 D C 0.440 176.210 176.300 -0.882 0.000 0.972 44 D CA 1.142 54.668 54.000 -0.789 0.000 0.887 44 D CB -0.050 40.081 40.800 -1.114 0.000 0.915 44 D HN 0.468 nan 8.370 nan 0.000 0.497 45 Y N -1.633 118.548 120.300 -0.200 0.000 2.557 45 Y HA 0.201 4.750 4.550 -0.001 0.000 0.247 45 Y C 1.178 177.135 175.900 0.095 0.000 1.164 45 Y CA -0.703 57.353 58.100 -0.074 0.000 1.218 45 Y CB -0.089 38.319 38.460 -0.087 0.000 1.210 45 Y HN -0.178 nan 8.280 nan 0.000 0.529 46 F N -0.130 119.838 119.950 0.030 0.000 2.269 46 F HA -0.137 4.389 4.527 -0.001 0.000 0.301 46 F C 1.942 177.758 175.800 0.027 0.000 1.082 46 F CA 0.910 58.926 58.000 0.027 0.000 1.360 46 F CB -0.770 38.231 39.000 0.002 0.000 1.041 46 F HN -0.081 nan 8.300 nan 0.000 0.512 47 S N -0.410 115.411 115.700 0.201 0.000 2.605 47 S HA 0.121 4.590 4.470 -0.001 0.000 0.217 47 S C 0.657 175.307 174.600 0.085 0.000 0.958 47 S CA -0.332 57.938 58.200 0.116 0.000 0.919 47 S CB -0.453 62.788 63.200 0.069 0.000 0.780 47 S HN 0.059 nan 8.310 nan 0.000 0.507 48 I N 3.690 124.329 120.570 0.115 0.000 2.683 48 I HA 0.124 4.293 4.170 -0.001 0.000 0.286 48 I C -2.428 173.725 176.117 0.060 0.000 1.175 48 I CA -2.059 59.283 61.300 0.070 0.000 1.429 48 I CB 0.321 38.383 38.000 0.103 0.000 1.371 48 I HN -0.029 nan 8.210 nan 0.000 0.569 49 P HA 0.131 nan 4.420 nan 0.000 0.268 49 P C -0.318 177.040 177.300 0.098 0.000 1.205 49 P CA 0.195 63.344 63.100 0.083 0.000 0.771 49 P CB 0.408 32.184 31.700 0.126 0.000 0.858 50 N N 1.148 119.906 118.700 0.097 0.000 2.459 50 N HA -0.121 4.618 4.740 -0.001 0.000 0.181 50 N C 0.898 176.458 175.510 0.083 0.000 1.046 50 N CA 0.710 53.812 53.050 0.087 0.000 0.904 50 N CB -0.260 38.259 38.487 0.053 0.000 0.964 50 N HN 0.549 nan 8.380 nan 0.000 0.444 51 D N 0.003 120.454 120.400 0.085 0.000 2.325 51 D HA -0.025 4.614 4.640 -0.001 0.000 0.225 51 D C -0.338 176.002 176.300 0.066 0.000 1.096 51 D CA -0.188 53.856 54.000 0.072 0.000 0.844 51 D CB -0.169 40.671 40.800 0.068 0.000 0.925 51 D HN 0.005 nan 8.370 nan 0.000 0.513 52 L N 1.163 122.423 121.223 0.061 0.000 2.410 52 L HA 0.219 4.558 4.340 -0.001 0.000 0.273 52 L C -0.092 176.741 176.870 -0.061 0.000 1.144 52 L CA -0.108 54.690 54.840 -0.070 0.000 0.863 52 L CB 0.694 42.714 42.059 -0.066 0.000 1.140 52 L HN 0.085 nan 8.230 nan 0.000 0.463 53 L N 4.215 125.332 121.223 -0.178 0.000 2.356 53 L HA 0.571 4.910 4.340 -0.001 0.000 0.277 53 L C -1.510 175.260 176.870 -0.167 0.000 0.996 53 L CA -0.201 54.631 54.840 -0.013 0.000 0.822 53 L CB 1.376 43.492 42.059 0.095 0.000 1.256 53 L HN 0.430 nan 8.230 nan 0.000 0.413 54 W N 3.887 125.316 121.300 0.215 0.000 2.475 54 W HA 0.711 5.371 4.660 -0.001 0.000 0.317 54 W C -0.271 176.450 176.519 0.338 0.000 1.046 54 W CA -0.516 56.975 57.345 0.243 0.000 1.215 54 W CB 1.974 31.525 29.460 0.153 0.000 1.335 54 W HN 0.612 nan 8.180 nan 0.000 0.471 55 S N 2.287 118.278 115.700 0.485 0.000 2.526 55 S HA 0.784 5.253 4.470 -0.001 0.000 0.293 55 S C -1.514 173.362 174.600 0.459 0.000 1.092 55 S CA -0.739 57.694 58.200 0.388 0.000 0.980 55 S CB 1.784 65.104 63.200 0.200 0.000 1.048 55 S HN 0.346 nan 8.310 nan 0.000 0.483 56 F N 3.106 123.233 119.950 0.294 0.000 2.507 56 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 56 F C -0.788 175.105 175.800 0.156 0.000 1.136 56 F CA -0.948 57.193 58.000 0.234 0.000 0.930 56 F CB 1.578 40.767 39.000 0.315 0.000 1.166 56 F HN 0.745 nan 8.300 nan 0.000 0.436 57 N N 3.665 122.037 118.700 -0.547 0.000 2.426 57 N HA 0.109 4.848 4.740 -0.001 0.000 0.257 57 N C 0.922 175.920 175.510 -0.853 0.000 1.002 57 N CA 0.410 53.158 53.050 -0.503 0.000 0.942 57 N CB 1.676 40.034 38.487 -0.216 0.000 1.112 57 N HN 0.841 nan 8.380 nan 0.000 0.499 58 T N 0.092 114.273 114.554 -0.623 0.000 2.962 58 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 58 T C 1.396 176.003 174.700 -0.156 0.000 1.088 58 T CA 1.353 63.224 62.100 -0.383 0.000 1.127 58 T CB -0.144 68.691 68.868 -0.055 0.000 0.883 58 T HN 0.399 nan 8.240 nan 0.000 0.493 59 T N 3.020 117.492 114.554 -0.136 0.000 2.770 59 T HA -0.019 4.330 4.350 -0.001 0.000 0.258 59 T C 1.851 176.529 174.700 -0.038 0.000 1.039 59 T CA 1.359 63.425 62.100 -0.056 0.000 1.143 59 T CB -0.345 68.495 68.868 -0.047 0.000 0.866 59 T HN 0.691 nan 8.240 nan 0.000 0.428 60 N N 0.609 119.275 118.700 -0.058 0.000 2.236 60 N HA 0.148 4.887 4.740 -0.001 0.000 0.196 60 N C 0.806 176.328 175.510 0.020 0.000 1.114 60 N CA 1.050 54.092 53.050 -0.013 0.000 0.859 60 N CB -0.364 38.119 38.487 -0.007 0.000 0.982 60 N HN 0.454 nan 8.380 nan 0.000 0.493 61 K N -0.655 119.728 120.400 -0.027 0.000 3.446 61 K HA -0.196 4.123 4.320 -0.001 0.000 0.312 61 K C 0.425 177.193 176.600 0.280 0.000 1.329 61 K CA 1.102 57.473 56.287 0.139 0.000 0.935 61 K CB -2.969 29.698 32.500 0.279 0.000 1.281 61 K HN 0.606 nan 8.250 nan 0.000 0.457 62 S N -0.486 115.277 115.700 0.105 0.000 2.549 62 S HA 0.685 5.155 4.470 -0.001 0.000 0.279 62 S C 0.216 174.953 174.600 0.228 0.000 1.321 62 S CA -0.244 58.066 58.200 0.183 0.000 1.054 62 S CB 0.090 63.346 63.200 0.093 0.000 0.899 62 S HN 0.516 nan 8.310 nan 0.000 0.497 63 I N 4.671 125.395 120.570 0.256 0.000 2.389 63 I HA 0.402 4.571 4.170 -0.001 0.000 0.288 63 I C -0.408 175.868 176.117 0.265 0.000 0.999 63 I CA -0.669 60.777 61.300 0.244 0.000 1.129 63 I CB 1.824 39.864 38.000 0.066 0.000 1.288 63 I HN 0.594 nan 8.210 nan 0.000 0.444 64 N N 4.092 122.996 118.700 0.340 0.000 2.328 64 N HA 0.675 5.414 4.740 -0.001 0.000 0.299 64 N C -1.472 174.260 175.510 0.370 0.000 1.179 64 N CA -0.612 52.642 53.050 0.340 0.000 0.793 64 N CB 3.008 41.623 38.487 0.214 0.000 1.366 64 N HN 0.240 nan 8.380 nan 0.000 0.493 65 V N 1.477 121.537 119.914 0.243 0.000 2.604 65 V HA 0.604 4.723 4.120 -0.001 0.000 0.305 65 V C -1.840 174.233 176.094 -0.035 0.000 1.043 65 V CA -0.435 61.767 62.300 -0.162 0.000 0.888 65 V CB 1.232 32.633 31.823 -0.703 0.000 0.995 65 V HN 0.721 nan 8.190 nan 0.000 0.429 66 Y N 5.007 125.169 120.300 -0.230 0.000 2.492 66 Y HA 0.795 5.345 4.550 -0.001 0.000 0.346 66 Y C -0.217 175.614 175.900 -0.115 0.000 0.997 66 Y CA 0.471 58.504 58.100 -0.113 0.000 1.025 66 Y CB 2.195 40.621 38.460 -0.057 0.000 1.263 66 Y HN 0.956 nan 8.280 nan 0.000 0.454 67 S N 3.947 119.325 115.700 -0.537 0.000 2.655 67 S HA 0.248 4.717 4.470 -0.001 0.000 0.266 67 S C -0.085 174.255 174.600 -0.434 0.000 1.149 67 S CA -0.555 57.475 58.200 -0.283 0.000 0.818 67 S CB 1.498 64.655 63.200 -0.072 0.000 1.130 67 S HN 0.836 nan 8.310 nan 0.000 0.476 68 K N -0.493 119.804 120.400 -0.171 0.000 2.103 68 K HA -0.019 4.300 4.320 -0.001 0.000 0.207 68 K C 0.936 177.426 176.600 -0.183 0.000 1.048 68 K CA 1.966 58.160 56.287 -0.155 0.000 0.930 68 K CB -0.389 32.063 32.500 -0.079 0.000 0.716 68 K HN 0.617 nan 8.250 nan 0.000 0.444 69 c N 0.077 118.601 118.600 -0.127 0.000 3.491 69 c HA 0.485 5.054 4.570 -0.001 0.000 0.298 69 c C -0.123 174.001 174.090 0.055 0.000 1.424 69 c CA -0.709 55.532 56.329 -0.147 0.000 1.772 69 c CB -0.102 42.048 42.510 -0.600 0.000 2.447 69 c HN 0.283 nan 8.230 nan 0.000 0.670 70 I N 0.845 121.432 120.570 0.029 0.000 2.656 70 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 70 I C -0.425 175.621 176.117 -0.117 0.000 1.144 70 I CA 0.206 61.520 61.300 0.024 0.000 1.038 70 I CB 2.221 40.286 38.000 0.108 0.000 1.244 70 I HN 0.157 nan 8.210 nan 0.000 0.420 71 S N 3.297 118.942 115.700 -0.091 0.000 2.595 71 S HA 1.002 5.471 4.470 -0.001 0.000 0.281 71 S C -0.744 173.843 174.600 -0.022 0.000 1.117 71 S CA -0.704 57.454 58.200 -0.070 0.000 0.873 71 S CB 2.490 65.659 63.200 -0.052 0.000 1.108 71 S HN 1.058 nan 8.310 nan 0.000 0.477 72 G N 0.587 109.427 108.800 0.066 0.000 2.691 72 G HA2 0.514 4.473 3.960 -0.001 0.000 0.298 72 G HA3 0.514 4.473 3.960 -0.001 0.000 0.298 72 G C -2.096 172.964 174.900 0.267 0.000 1.471 72 G CA -0.835 44.356 45.100 0.151 0.000 0.912 72 G HN 0.775 nan 8.290 nan 0.000 0.553 73 K N 0.994 121.503 120.400 0.181 0.000 2.323 73 K HA 0.731 5.050 4.320 -0.001 0.000 0.259 73 K C 0.130 176.729 176.600 -0.002 0.000 0.947 73 K CA -0.626 55.739 56.287 0.130 0.000 0.819 73 K CB 1.701 34.257 32.500 0.093 0.000 1.109 73 K HN 0.768 nan 8.250 nan 0.000 0.429 74 A N 3.376 126.092 122.820 -0.173 0.000 2.366 74 A HA 0.370 4.690 4.320 -0.001 0.000 0.272 74 A C -0.552 177.002 177.584 -0.051 0.000 1.135 74 A CA -0.572 51.193 52.037 -0.455 0.000 0.804 74 A CB 0.745 19.194 19.000 -0.919 0.000 1.064 74 A HN 0.485 nan 8.150 nan 0.000 0.499 75 V N 4.026 123.906 119.914 -0.058 0.000 2.407 75 V HA 0.545 4.665 4.120 -0.001 0.000 0.278 75 V C -0.422 175.676 176.094 0.007 0.000 1.037 75 V CA 0.024 62.322 62.300 -0.002 0.000 0.900 75 V CB 0.017 31.823 31.823 -0.030 0.000 0.983 75 V HN 0.910 nan 8.190 nan 0.000 0.459 76 Y N 2.211 122.423 120.300 -0.145 0.000 2.638 76 Y HA 0.823 5.372 4.550 -0.002 0.000 0.335 76 Y C -0.742 175.055 175.900 -0.172 0.000 1.155 76 Y CA -0.988 56.963 58.100 -0.248 0.000 1.046 76 Y CB 1.638 39.906 38.460 -0.320 0.000 1.303 76 Y HN 0.340 nan 8.280 nan 0.000 0.460 77 S N 1.949 117.538 115.700 -0.183 0.000 2.536 77 S HA 0.706 5.175 4.470 -0.001 0.000 0.287 77 S C -2.220 172.466 174.600 0.143 0.000 1.101 77 S CA -0.572 57.566 58.200 -0.102 0.000 0.950 77 S CB 1.653 64.790 63.200 -0.105 0.000 1.056 77 S HN 0.641 nan 8.310 nan 0.000 0.481 78 F N 3.501 123.491 119.950 0.066 0.000 2.745 78 F HA 0.531 5.057 4.527 -0.001 0.000 0.343 78 F C -1.354 174.490 175.800 0.074 0.000 1.196 78 F CA -0.688 57.398 58.000 0.143 0.000 1.021 78 F CB 0.767 39.952 39.000 0.308 0.000 1.297 78 F HN 0.483 nan 8.300 nan 0.000 0.486 79 N N 4.237 122.721 118.700 -0.360 0.000 2.425 79 N HA 0.525 5.265 4.740 -0.001 0.000 0.289 79 N C -0.275 175.022 175.510 -0.354 0.000 1.074 79 N CA 0.092 52.933 53.050 -0.349 0.000 0.905 79 N CB 2.100 40.496 38.487 -0.152 0.000 1.586 79 N HN 0.843 nan 8.380 nan 0.000 0.490 80 A N 1.028 123.634 122.820 -0.358 0.000 2.872 80 A HA -0.106 4.213 4.320 -0.001 0.000 0.273 80 A C 1.346 178.808 177.584 -0.204 0.000 1.442 80 A CA 2.090 53.994 52.037 -0.222 0.000 0.801 80 A CB -1.963 16.960 19.000 -0.127 0.000 1.031 80 A HN 1.763 nan 8.150 nan 0.000 0.582 81 G N -2.041 106.552 108.800 -0.345 0.000 2.225 81 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 81 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 81 G C 0.109 175.081 174.900 0.120 0.000 0.988 81 G CA 0.914 45.962 45.100 -0.086 0.000 0.625 81 G HN 1.152 nan 8.290 nan 0.000 0.527 82 K N 0.159 120.572 120.400 0.021 0.000 2.248 82 K HA 0.537 4.856 4.320 -0.001 0.000 0.281 82 K C -1.116 175.698 176.600 0.357 0.000 1.054 82 K CA -0.582 55.797 56.287 0.153 0.000 0.903 82 K CB 1.184 33.712 32.500 0.046 0.000 1.077 82 K HN 0.176 nan 8.250 nan 0.000 0.474 83 F N 4.224 124.338 119.950 0.273 0.000 2.458 83 F HA 0.456 4.982 4.527 -0.002 0.000 0.336 83 F C -0.644 175.243 175.800 0.145 0.000 1.114 83 F CA -0.853 57.312 58.000 0.275 0.000 0.987 83 F CB 1.271 40.307 39.000 0.059 0.000 1.130 83 F HN 0.408 nan 8.300 nan 0.000 0.458 84 M N 5.938 125.195 119.600 -0.572 0.000 2.326 84 M HA 0.693 5.172 4.480 -0.001 0.000 0.292 84 M C -1.398 174.529 176.300 -0.622 0.000 1.081 84 M CA -0.303 54.770 55.300 -0.379 0.000 0.919 84 M CB 1.937 34.455 32.600 -0.137 0.000 1.634 84 M HN 0.814 nan 8.290 nan 0.000 0.451 85 G N 2.312 110.957 108.800 -0.258 0.000 2.718 85 G HA2 0.352 4.312 3.960 -0.001 0.000 0.295 85 G HA3 0.352 4.312 3.960 -0.001 0.000 0.295 85 G C -2.257 172.735 174.900 0.153 0.000 1.421 85 G CA -0.554 44.483 45.100 -0.104 0.000 0.902 85 G HN 0.633 nan 8.290 nan 0.000 0.501 86 N N 0.862 119.598 118.700 0.061 0.000 2.476 86 N HA 0.363 5.103 4.740 -0.001 0.000 0.257 86 N C -0.301 175.251 175.510 0.071 0.000 0.970 86 N CA -0.982 52.148 53.050 0.135 0.000 0.938 86 N CB 1.157 39.683 38.487 0.065 0.000 1.144 86 N HN 0.271 nan 8.380 nan 0.000 0.500 87 F N 1.933 121.955 119.950 0.120 0.000 2.765 87 F HA 0.254 4.780 4.527 -0.002 0.000 0.302 87 F C 1.259 177.022 175.800 -0.063 0.000 1.111 87 F CA -0.156 57.881 58.000 0.062 0.000 1.359 87 F CB -0.290 38.761 39.000 0.086 0.000 1.097 87 F HN 0.608 nan 8.300 nan 0.000 0.577 88 N N 1.436 120.172 118.700 0.060 0.000 2.669 88 N HA -0.191 4.548 4.740 -0.001 0.000 0.266 88 N C -0.667 174.819 175.510 -0.041 0.000 1.024 88 N CA -0.520 52.532 53.050 0.004 0.000 0.766 88 N CB -0.379 38.118 38.487 0.017 0.000 0.898 88 N HN -0.068 nan 8.380 nan 0.000 0.548 89 V N 1.655 121.484 119.914 -0.140 0.000 2.715 89 V HA 0.106 4.226 4.120 -0.001 0.000 0.299 89 V C 0.731 176.765 176.094 -0.100 0.000 1.054 89 V CA 0.472 62.643 62.300 -0.216 0.000 1.077 89 V CB 1.348 32.885 31.823 -0.476 0.000 0.972 89 V HN 0.240 nan 8.190 nan 0.000 0.484 90 K N 3.761 124.118 120.400 -0.071 0.000 2.207 90 K HA 0.704 5.023 4.320 -0.001 0.000 0.255 90 K C -0.769 175.827 176.600 -0.006 0.000 0.941 90 K CA -0.624 55.645 56.287 -0.031 0.000 0.825 90 K CB 2.149 34.635 32.500 -0.023 0.000 1.119 90 K HN 0.675 nan 8.250 nan 0.000 0.430 91 E N 1.306 121.522 120.200 0.025 0.000 2.308 91 E HA 0.217 4.566 4.350 -0.001 0.000 0.275 91 E C -1.351 175.274 176.600 0.042 0.000 0.890 91 E CA -0.759 55.695 56.400 0.090 0.000 0.754 91 E CB 2.500 32.289 29.700 0.148 0.000 1.207 91 E HN 0.163 nan 8.360 nan 0.000 0.426 92 V N 3.691 123.601 119.914 -0.007 0.000 2.427 92 V HA 0.046 4.165 4.120 -0.001 0.000 0.268 92 V C -0.143 175.910 176.094 -0.070 0.000 1.046 92 V CA -0.473 61.782 62.300 -0.075 0.000 0.970 92 V CB 0.761 32.486 31.823 -0.163 0.000 1.001 92 V HN 0.653 nan 8.190 nan 0.000 0.476 93 D N 4.325 124.705 120.400 -0.033 0.000 2.533 93 D HA 0.233 4.872 4.640 -0.001 0.000 0.236 93 D C 1.305 177.578 176.300 -0.045 0.000 1.137 93 D CA 1.681 55.671 54.000 -0.016 0.000 0.867 93 D CB 0.979 41.773 40.800 -0.009 0.000 1.170 93 D HN 0.960 nan 8.370 nan 0.000 0.474 94 G N 1.951 110.737 108.800 -0.023 0.000 2.184 94 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.264 94 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.264 94 G C 1.393 176.242 174.900 -0.085 0.000 0.975 94 G CA 0.417 45.498 45.100 -0.031 0.000 0.642 94 G HN 0.653 nan 8.290 nan 0.000 0.536 95 c N -0.246 118.236 118.600 -0.196 0.000 2.464 95 c HA 0.615 5.184 4.570 -0.001 0.000 0.278 95 c C 0.987 174.824 174.090 -0.422 0.000 1.375 95 c CA 0.330 56.426 56.329 -0.389 0.000 1.761 95 c CB -0.964 41.157 42.510 -0.649 0.000 1.944 95 c HN 0.312 nan 8.230 nan 0.000 0.509 96 F N 0.679 120.635 119.950 0.011 0.000 2.492 96 F HA 0.571 5.097 4.527 -0.001 0.000 0.327 96 F C 0.498 176.310 175.800 0.019 0.000 1.079 96 F CA -0.985 57.026 58.000 0.018 0.000 0.967 96 F CB 0.762 39.779 39.000 0.028 0.000 1.169 96 F HN -0.068 nan 8.300 nan 0.000 0.472 97 M N 1.945 121.691 119.600 0.243 0.000 2.232 97 M HA 0.044 4.523 4.480 -0.001 0.000 0.321 97 M C 0.982 177.358 176.300 0.127 0.000 1.101 97 M CA -0.047 55.337 55.300 0.140 0.000 1.181 97 M CB 0.335 32.998 32.600 0.106 0.000 1.432 97 M HN 0.548 nan 8.290 nan 0.000 0.457 98 D N 1.585 122.035 120.400 0.083 0.000 2.149 98 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 98 D C 1.857 178.184 176.300 0.045 0.000 1.001 98 D CA 2.049 56.086 54.000 0.062 0.000 0.849 98 D CB -0.280 40.545 40.800 0.043 0.000 0.939 98 D HN 0.757 nan 8.370 nan 0.000 0.449 99 A N 0.601 123.446 122.820 0.041 0.000 1.930 99 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 99 A C 2.147 179.739 177.584 0.013 0.000 1.175 99 A CA 1.336 53.387 52.037 0.024 0.000 0.627 99 A CB -0.502 18.517 19.000 0.032 0.000 0.815 99 A HN 0.236 nan 8.150 nan 0.000 0.443 100 Q N -0.338 119.477 119.800 0.025 0.000 2.079 100 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 100 Q C 2.060 177.986 176.000 -0.124 0.000 0.974 100 Q CA 1.649 57.428 55.803 -0.040 0.000 0.840 100 Q CB -0.184 28.556 28.738 0.004 0.000 0.898 100 Q HN 0.643 nan 8.270 nan 0.000 0.430 101 K N 0.548 120.921 120.400 -0.045 0.000 2.032 101 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 101 K C 2.007 178.599 176.600 -0.013 0.000 1.048 101 K CA 1.304 57.574 56.287 -0.029 0.000 0.927 101 K CB -0.148 32.391 32.500 0.065 0.000 0.712 101 K HN 0.170 nan 8.250 nan 0.000 0.441 102 I N 0.774 121.342 120.570 -0.004 0.000 2.226 102 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 102 I C 2.475 178.585 176.117 -0.012 0.000 1.100 102 I CA 1.087 62.383 61.300 -0.005 0.000 1.374 102 I CB -0.349 37.639 38.000 -0.020 0.000 1.057 102 I HN 0.176 nan 8.210 nan 0.000 0.413 103 A N 1.041 123.847 122.820 -0.024 0.000 1.902 103 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 103 A C 2.288 179.924 177.584 0.087 0.000 1.181 103 A CA 1.501 53.549 52.037 0.018 0.000 0.623 103 A CB -0.810 18.212 19.000 0.037 0.000 0.818 103 A HN 0.363 nan 8.150 nan 0.000 0.443 104 I N -0.012 120.554 120.570 -0.007 0.000 2.179 104 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 104 I C 1.808 177.999 176.117 0.123 0.000 1.088 104 I CA 1.633 62.927 61.300 -0.010 0.000 1.357 104 I CB -0.412 37.535 38.000 -0.088 0.000 1.051 104 I HN 0.246 nan 8.210 nan 0.000 0.409 105 D N 0.796 121.274 120.400 0.130 0.000 2.183 105 D HA -0.125 4.515 4.640 -0.001 0.000 0.203 105 D C 2.155 178.553 176.300 0.163 0.000 0.969 105 D CA 1.011 55.121 54.000 0.184 0.000 0.842 105 D CB -0.141 40.733 40.800 0.124 0.000 0.957 105 D HN 0.313 nan 8.370 nan 0.000 0.484 106 K N 0.191 120.666 120.400 0.125 0.000 2.097 106 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 106 K C 2.031 178.754 176.600 0.206 0.000 1.049 106 K CA 0.377 56.750 56.287 0.144 0.000 0.933 106 K CB -0.119 32.420 32.500 0.066 0.000 0.717 106 K HN 0.037 nan 8.250 nan 0.000 0.442 107 L N 0.451 121.774 121.223 0.166 0.000 1.994 107 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 107 L C 1.874 178.624 176.870 -0.199 0.000 1.071 107 L CA 1.773 56.511 54.840 -0.172 0.000 0.745 107 L CB -0.523 41.259 42.059 -0.462 0.000 0.892 107 L HN 0.009 nan 8.230 nan 0.000 0.431 108 F N -0.764 119.222 119.950 0.060 0.000 2.234 108 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 108 F C 2.929 178.801 175.800 0.120 0.000 1.087 108 F CA 1.376 59.434 58.000 0.096 0.000 1.340 108 F CB -1.149 37.916 39.000 0.108 0.000 1.031 108 F HN 0.190 nan 8.300 nan 0.000 0.500 109 S N 0.061 115.914 115.700 0.255 0.000 2.368 109 S HA -0.252 4.217 4.470 -0.001 0.000 0.225 109 S C 2.189 176.873 174.600 0.140 0.000 1.030 109 S CA 1.404 59.711 58.200 0.178 0.000 0.999 109 S CB -0.356 62.924 63.200 0.134 0.000 0.844 109 S HN 0.448 nan 8.310 nan 0.000 0.459 110 M N 0.586 120.253 119.600 0.111 0.000 2.117 110 M HA -0.039 4.440 4.480 -0.001 0.000 0.262 110 M C 1.797 178.150 176.300 0.089 0.000 1.065 110 M CA 1.501 56.847 55.300 0.077 0.000 1.114 110 M CB -0.249 32.381 32.600 0.050 0.000 1.361 110 M HN 0.367 nan 8.290 nan 0.000 0.408 111 L N -0.043 121.248 121.223 0.113 0.000 2.131 111 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 111 L C 2.497 179.527 176.870 0.267 0.000 1.092 111 L CA 1.295 56.278 54.840 0.238 0.000 0.759 111 L CB -0.735 41.527 42.059 0.337 0.000 0.903 111 L HN 0.359 nan 8.230 nan 0.000 0.435 112 K N 0.220 120.761 120.400 0.235 0.000 2.057 112 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 112 K C 1.643 178.302 176.600 0.098 0.000 1.050 112 K CA 1.546 57.932 56.287 0.165 0.000 0.935 112 K CB 0.082 32.683 32.500 0.169 0.000 0.715 112 K HN 0.178 nan 8.250 nan 0.000 0.439 113 D N -0.177 120.280 120.400 0.095 0.000 2.178 113 D HA 0.011 4.650 4.640 -0.001 0.000 0.201 113 D C 0.605 176.939 176.300 0.057 0.000 0.980 113 D CA 1.481 55.520 54.000 0.065 0.000 0.842 113 D CB 0.114 40.950 40.800 0.060 0.000 0.948 113 D HN 0.467 nan 8.370 nan 0.000 0.472 114 G N -0.699 108.149 108.800 0.080 0.000 2.697 114 G HA2 0.222 4.181 3.960 -0.001 0.000 0.684 114 G HA3 0.222 4.181 3.960 -0.001 0.000 0.684 114 G C -0.657 174.299 174.900 0.093 0.000 1.274 114 G CA -0.467 44.686 45.100 0.088 0.000 0.806 114 G HN 0.478 nan 8.290 nan 0.000 0.644 115 V N -1.335 118.660 119.914 0.134 0.000 3.160 115 V HA 0.937 5.056 4.120 -0.001 0.000 0.310 115 V C 0.023 176.177 176.094 0.100 0.000 1.181 115 V CA -1.223 61.123 62.300 0.076 0.000 1.047 115 V CB 1.863 33.694 31.823 0.012 0.000 1.068 115 V HN 1.364 nan 8.190 nan 0.000 0.441 116 V N 2.416 122.356 119.914 0.044 0.000 2.435 116 V HA 0.492 4.611 4.120 -0.001 0.000 0.290 116 V C -0.132 175.970 176.094 0.012 0.000 1.030 116 V CA -0.439 61.896 62.300 0.059 0.000 0.881 116 V CB 1.358 33.198 31.823 0.028 0.000 0.983 116 V HN 0.732 nan 8.190 nan 0.000 0.445 117 L N 5.605 126.869 121.223 0.068 0.000 2.295 117 L HA 0.591 4.930 4.340 -0.001 0.000 0.285 117 L C -0.016 176.851 176.870 -0.005 0.000 1.035 117 L CA -0.641 54.172 54.840 -0.046 0.000 0.806 117 L CB 1.225 43.197 42.059 -0.143 0.000 1.214 117 L HN 0.418 nan 8.230 nan 0.000 0.426 118 K N 3.285 123.644 120.400 -0.068 0.000 2.527 118 K HA 0.408 4.727 4.320 -0.001 0.000 0.240 118 K C 0.082 176.647 176.600 -0.057 0.000 0.989 118 K CA -0.219 56.045 56.287 -0.039 0.000 0.985 118 K CB 1.869 34.344 32.500 -0.043 0.000 1.221 118 K HN 0.769 nan 8.250 nan 0.000 0.458 119 G N 1.975 110.757 108.800 -0.030 0.000 2.543 119 G HA2 0.351 4.310 3.960 -0.001 0.000 0.290 119 G HA3 0.351 4.310 3.960 -0.001 0.000 0.290 119 G C -0.102 174.798 174.900 0.001 0.000 1.310 119 G CA -0.423 44.664 45.100 -0.022 0.000 1.025 119 G HN 0.655 nan 8.290 nan 0.000 0.502 120 N N -3.052 115.657 118.700 0.016 0.000 2.732 120 N HA 0.317 5.056 4.740 -0.001 0.000 0.259 120 N C -0.188 175.340 175.510 0.030 0.000 1.402 120 N CA -0.929 52.132 53.050 0.019 0.000 0.829 120 N CB 1.907 40.401 38.487 0.011 0.000 1.495 120 N HN 0.306 nan 8.380 nan 0.000 0.511 121 K N -0.084 120.332 120.400 0.026 0.000 2.374 121 K HA 0.346 4.666 4.320 -0.001 0.000 0.196 121 K C 0.542 177.158 176.600 0.027 0.000 1.023 121 K CA 0.177 56.481 56.287 0.029 0.000 1.103 121 K CB -0.070 32.444 32.500 0.024 0.000 0.848 121 K HN 0.520 nan 8.250 nan 0.000 0.528 122 I N 1.164 121.748 120.570 0.025 0.000 2.512 122 I HA -0.130 4.039 4.170 -0.001 0.000 0.247 122 I C 0.860 176.994 176.117 0.027 0.000 1.094 122 I CA 0.504 61.817 61.300 0.022 0.000 1.427 122 I CB 0.095 38.106 38.000 0.017 0.000 1.149 122 I HN 0.201 nan 8.210 nan 0.000 0.438 123 N N -1.434 117.287 118.700 0.034 0.000 3.479 123 N HA 0.129 4.868 4.740 -0.001 0.000 0.336 123 N C -0.563 174.989 175.510 0.070 0.000 1.623 123 N CA -0.528 52.548 53.050 0.043 0.000 0.759 123 N CB 0.238 38.746 38.487 0.035 0.000 2.016 123 N HN -0.235 nan 8.380 nan 0.000 0.637 124 D N -0.524 119.933 120.400 0.095 0.000 2.342 124 D HA 0.143 4.782 4.640 -0.001 0.000 0.221 124 D C -0.275 176.193 176.300 0.281 0.000 1.101 124 D CA 0.265 54.381 54.000 0.192 0.000 0.837 124 D CB -0.153 40.746 40.800 0.165 0.000 0.938 124 D HN 0.461 nan 8.370 nan 0.000 0.508 125 T N 1.074 115.712 114.554 0.139 0.000 2.940 125 T HA 0.238 4.587 4.350 -0.001 0.000 0.309 125 T C 0.689 175.376 174.700 -0.021 0.000 1.056 125 T CA 0.311 62.454 62.100 0.071 0.000 1.137 125 T CB 1.020 69.900 68.868 0.020 0.000 0.976 125 T HN -0.018 nan 8.240 nan 0.000 0.547 126 I N 3.212 123.692 120.570 -0.151 0.000 2.478 126 I HA 0.332 4.501 4.170 -0.001 0.000 0.287 126 I C -0.343 175.624 176.117 -0.249 0.000 1.042 126 I CA -0.755 60.396 61.300 -0.248 0.000 1.067 126 I CB 1.649 39.366 38.000 -0.471 0.000 1.233 126 I HN 0.331 nan 8.210 nan 0.000 0.431 127 L N 6.209 127.324 121.223 -0.180 0.000 2.349 127 L HA 0.400 4.739 4.340 -0.001 0.000 0.275 127 L C -0.555 176.192 176.870 -0.204 0.000 1.115 127 L CA -0.655 54.083 54.840 -0.169 0.000 0.820 127 L CB 1.045 43.042 42.059 -0.104 0.000 1.135 127 L HN 0.404 nan 8.230 nan 0.000 0.445 128 I N 2.960 123.392 120.570 -0.230 0.000 2.312 128 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 128 I C 0.089 176.115 176.117 -0.152 0.000 1.008 128 I CA 0.015 61.173 61.300 -0.236 0.000 1.226 128 I CB 1.202 38.996 38.000 -0.344 0.000 1.371 128 I HN 0.534 nan 8.210 nan 0.000 0.468 129 E N 6.172 126.310 120.200 -0.102 0.000 2.227 129 E HA 0.707 5.056 4.350 -0.001 0.000 0.268 129 E C -0.765 175.812 176.600 -0.038 0.000 0.907 129 E CA -1.122 55.242 56.400 -0.060 0.000 0.786 129 E CB 2.784 32.459 29.700 -0.042 0.000 1.191 129 E HN 0.324 nan 8.360 nan 0.000 0.411 130 K N 1.652 122.037 120.400 -0.024 0.000 2.572 130 K HA 0.104 4.423 4.320 -0.001 0.000 0.263 130 K C -1.602 174.995 176.600 -0.005 0.000 0.932 130 K CA -0.507 55.775 56.287 -0.008 0.000 0.838 130 K CB 1.193 33.693 32.500 -0.001 0.000 1.366 130 K HN 0.433 nan 8.250 nan 0.000 0.425 131 D N 2.424 122.823 120.400 -0.002 0.000 2.689 131 D HA -0.176 4.463 4.640 -0.001 0.000 0.237 131 D C 0.616 176.911 176.300 -0.008 0.000 1.148 131 D CA 2.094 56.092 54.000 -0.004 0.000 0.656 131 D CB -1.243 39.555 40.800 -0.003 0.000 1.050 131 D HN 1.062 nan 8.370 nan 0.000 0.426 132 G N -0.186 108.609 108.800 -0.009 0.000 2.189 132 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.267 132 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.267 132 G C 0.159 175.052 174.900 -0.013 0.000 0.975 132 G CA 1.123 46.217 45.100 -0.010 0.000 0.644 132 G HN 0.796 nan 8.290 nan 0.000 0.537 133 E N -1.129 119.063 120.200 -0.015 0.000 2.410 133 E HA 0.695 5.044 4.350 -0.001 0.000 0.269 133 E C -0.691 175.895 176.600 -0.022 0.000 0.937 133 E CA -1.210 55.180 56.400 -0.017 0.000 0.793 133 E CB 2.035 31.724 29.700 -0.019 0.000 1.314 133 E HN 0.232 nan 8.360 nan 0.000 0.447 134 V N 2.766 122.666 119.914 -0.023 0.000 2.432 134 V HA 0.095 4.214 4.120 -0.001 0.000 0.271 134 V C 0.796 176.874 176.094 -0.028 0.000 1.046 134 V CA -0.433 61.846 62.300 -0.035 0.000 0.945 134 V CB 0.983 32.787 31.823 -0.032 0.000 0.992 134 V HN 0.665 nan 8.190 nan 0.000 0.471 135 K N 4.132 124.504 120.400 -0.046 0.000 2.168 135 K HA 0.381 4.700 4.320 -0.001 0.000 0.201 135 K C 0.040 176.613 176.600 -0.045 0.000 1.049 135 K CA 0.907 57.187 56.287 -0.012 0.000 0.974 135 K CB 0.305 32.784 32.500 -0.036 0.000 0.792 135 K HN 0.497 nan 8.250 nan 0.000 0.463 136 L N 0.713 121.854 121.223 -0.138 0.000 2.540 136 L HA 0.364 4.703 4.340 -0.001 0.000 0.256 136 L C -1.149 175.612 176.870 -0.183 0.000 1.001 136 L CA -1.126 53.606 54.840 -0.181 0.000 0.843 136 L CB 2.387 44.233 42.059 -0.355 0.000 1.436 136 L HN -0.086 nan 8.230 nan 0.000 0.410 137 K N 1.075 121.376 120.400 -0.165 0.000 2.316 137 K HA 0.755 5.074 4.320 -0.001 0.000 0.251 137 K C -1.538 174.919 176.600 -0.238 0.000 0.934 137 K CA -0.783 55.391 56.287 -0.189 0.000 0.802 137 K CB 2.493 34.923 32.500 -0.116 0.000 1.171 137 K HN 0.425 nan 8.250 nan 0.000 0.426 138 L N 3.524 124.565 121.223 -0.302 0.000 2.264 138 L HA 0.374 4.714 4.340 -0.001 0.000 0.289 138 L C -0.519 176.294 176.870 -0.094 0.000 1.044 138 L CA -1.057 53.600 54.840 -0.306 0.000 0.807 138 L CB 0.900 42.561 42.059 -0.663 0.000 1.192 138 L HN 0.532 nan 8.230 nan 0.000 0.425 139 I N 3.811 124.305 120.570 -0.128 0.000 2.377 139 I HA 0.331 4.500 4.170 -0.001 0.000 0.293 139 I C 0.414 176.520 176.117 -0.017 0.000 0.987 139 I CA -0.497 60.731 61.300 -0.119 0.000 1.185 139 I CB 1.581 39.361 38.000 -0.368 0.000 1.341 139 I HN 0.652 nan 8.210 nan 0.000 0.455 140 R N 3.579 124.121 120.500 0.070 0.000 2.537 140 R HA 0.454 4.793 4.340 -0.001 0.000 0.280 140 R C 0.285 176.565 176.300 -0.033 0.000 1.058 140 R CA 0.765 56.767 56.100 -0.165 0.000 1.057 140 R CB 0.485 30.642 30.300 -0.237 0.000 0.973 140 R HN 0.967 nan 8.270 nan 0.000 0.438 141 G N 3.189 111.961 108.800 -0.047 0.000 2.541 141 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.686 141 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.686 141 G C -0.163 174.866 174.900 0.214 0.000 1.286 141 G CA -0.441 44.696 45.100 0.061 0.000 0.894 141 G HN 0.782 nan 8.290 nan 0.000 0.575 142 I N 0.000 120.627 120.570 0.094 0.000 2.984 142 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 142 I CA 0.000 61.330 61.300 0.050 0.000 1.566 142 I CB 0.000 38.002 38.000 0.003 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494