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 1qwx_1_A DATA FIRST_RESID 2 DATA SEQUENCE YQLQFINLVY DTTKLTHLEQ TNINLFXGNW SNHQLQKSIC IRHGDDTSHN DATA SEQUENCE QYHILFIDTA HQRIKFSSID NEEIIYILDY DDTQHILXQT SSKQGIGTSR DATA SEQUENCE PIVYERL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.902 175.900 0.003 0.000 1.272 2 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 2 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 3 Q N 1.805 121.687 119.800 0.137 0.000 2.261 3 Q HA 0.459 4.799 4.340 0.000 0.000 0.252 3 Q C -1.094 174.952 176.000 0.077 0.000 0.915 3 Q CA -0.730 55.122 55.803 0.081 0.000 0.915 3 Q CB 2.052 30.817 28.738 0.044 0.000 1.204 3 Q HN 0.571 nan 8.270 nan 0.000 0.421 4 L N 2.768 123.997 121.223 0.010 0.000 2.319 4 L HA 0.322 4.662 4.340 0.000 0.000 0.281 4 L C -0.715 176.024 176.870 -0.219 0.000 1.005 4 L CA -0.119 54.651 54.840 -0.116 0.000 0.828 4 L CB 1.727 43.667 42.059 -0.199 0.000 1.227 4 L HN 0.559 nan 8.230 nan 0.000 0.415 5 Q N 4.044 123.723 119.800 -0.201 0.000 2.271 5 Q HA 0.443 4.784 4.340 0.000 0.000 0.258 5 Q C -1.637 174.203 176.000 -0.267 0.000 0.936 5 Q CA -0.577 55.152 55.803 -0.124 0.000 0.909 5 Q CB 1.111 29.858 28.738 0.014 0.000 1.253 5 Q HN 0.645 nan 8.270 nan 0.000 0.440 6 F N 3.826 123.828 119.950 0.086 0.000 2.408 6 F HA 0.455 4.982 4.527 -0.000 0.000 0.344 6 F C 0.050 175.892 175.800 0.071 0.000 1.112 6 F CA -0.619 57.425 58.000 0.074 0.000 1.096 6 F CB 1.095 40.148 39.000 0.088 0.000 1.129 6 F HN 0.402 nan 8.300 nan 0.000 0.486 7 I N 4.102 124.760 120.570 0.146 0.000 2.420 7 I HA 0.232 4.402 4.170 0.000 0.000 0.282 7 I C -0.810 175.322 176.117 0.026 0.000 1.019 7 I CA -0.593 60.657 61.300 -0.084 0.000 1.130 7 I CB 0.878 38.590 38.000 -0.480 0.000 1.262 7 I HN 0.491 nan 8.210 nan 0.000 0.454 8 N N 8.067 126.880 118.700 0.189 0.000 2.527 8 N HA 0.374 5.114 4.740 0.000 0.000 0.236 8 N C -0.551 175.046 175.510 0.145 0.000 0.999 8 N CA -0.378 52.760 53.050 0.145 0.000 0.935 8 N CB 1.616 40.183 38.487 0.134 0.000 1.132 8 N HN 0.462 nan 8.380 nan 0.000 0.511 9 L N 1.770 123.037 121.223 0.073 0.000 2.410 9 L HA 0.217 4.557 4.340 0.000 0.000 0.273 9 L C 0.188 177.212 176.870 0.257 0.000 1.144 9 L CA -0.341 54.567 54.840 0.113 0.000 0.863 9 L CB 0.529 42.626 42.059 0.062 0.000 1.140 9 L HN 0.031 nan 8.230 nan 0.000 0.463 10 V N 5.266 125.331 119.914 0.252 0.000 2.328 10 V HA 0.453 4.573 4.120 0.000 0.000 0.278 10 V C -0.701 175.574 176.094 0.301 0.000 1.021 10 V CA -0.470 61.951 62.300 0.202 0.000 0.838 10 V CB 0.632 32.539 31.823 0.141 0.000 0.999 10 V HN 0.643 nan 8.190 nan 0.000 0.447 11 Y N 1.423 121.829 120.300 0.177 0.000 2.604 11 Y HA 0.621 5.171 4.550 -0.000 0.000 0.331 11 Y C -1.034 174.975 175.900 0.181 0.000 1.158 11 Y CA -1.761 56.404 58.100 0.108 0.000 1.056 11 Y CB 1.292 39.736 38.460 -0.027 0.000 1.330 11 Y HN 0.468 nan 8.280 nan 0.000 0.457 12 D N 1.530 122.060 120.400 0.217 0.000 2.365 12 D HA 0.141 4.781 4.640 0.000 0.000 0.237 12 D C 0.790 177.213 176.300 0.205 0.000 1.190 12 D CA 0.307 54.392 54.000 0.142 0.000 0.867 12 D CB 1.675 42.537 40.800 0.104 0.000 1.050 12 D HN 0.811 nan 8.370 nan 0.000 0.491 13 T N 1.551 116.222 114.554 0.195 0.000 3.035 13 T HA -0.136 4.214 4.350 0.000 0.000 0.268 13 T C 1.813 176.596 174.700 0.138 0.000 1.109 13 T CA 1.886 64.126 62.100 0.232 0.000 1.119 13 T CB -0.058 68.948 68.868 0.230 0.000 0.900 13 T HN 0.593 nan 8.240 nan 0.000 0.503 14 T N -0.679 113.936 114.554 0.102 0.000 3.007 14 T HA 0.029 4.379 4.350 0.000 0.000 0.270 14 T C 1.579 176.319 174.700 0.067 0.000 1.107 14 T CA 0.616 62.760 62.100 0.072 0.000 1.118 14 T CB -0.138 68.761 68.868 0.052 0.000 0.889 14 T HN 0.272 nan 8.240 nan 0.000 0.506 15 K N 0.602 121.048 120.400 0.077 0.000 2.374 15 K HA 0.386 4.706 4.320 0.000 0.000 0.196 15 K C 0.468 177.099 176.600 0.051 0.000 1.023 15 K CA -0.058 56.266 56.287 0.062 0.000 1.103 15 K CB 0.380 32.920 32.500 0.067 0.000 0.848 15 K HN 0.441 nan 8.250 nan 0.000 0.528 16 L N 1.618 122.875 121.223 0.055 0.000 2.375 16 L HA 0.228 4.568 4.340 0.000 0.000 0.268 16 L C 0.862 177.746 176.870 0.022 0.000 1.058 16 L CA -0.725 54.128 54.840 0.021 0.000 0.803 16 L CB 1.353 43.414 42.059 0.003 0.000 1.212 16 L HN 0.025 nan 8.230 nan 0.000 0.451 17 T N -3.761 110.794 114.554 0.002 0.000 2.868 17 T HA 0.040 4.390 4.350 0.000 0.000 0.292 17 T C 0.994 175.713 174.700 0.033 0.000 1.028 17 T CA -0.208 61.907 62.100 0.025 0.000 1.059 17 T CB 0.873 69.747 68.868 0.011 0.000 0.991 17 T HN 0.659 nan 8.240 nan 0.000 0.531 18 H N 0.691 119.750 119.070 -0.019 0.000 2.353 18 H HA -0.074 4.482 4.556 -0.000 0.000 0.298 18 H C 1.790 177.095 175.328 -0.039 0.000 1.103 18 H CA 2.127 58.162 56.048 -0.021 0.000 1.293 18 H CB -0.280 29.472 29.762 -0.017 0.000 1.372 18 H HN 0.485 nan 8.280 nan 0.000 0.501 19 L N 0.816 122.030 121.223 -0.015 0.000 2.046 19 L HA -0.120 4.220 4.340 0.000 0.000 0.208 19 L C 2.053 178.836 176.870 -0.144 0.000 1.077 19 L CA 1.915 56.706 54.840 -0.082 0.000 0.747 19 L CB -0.664 41.373 42.059 -0.037 0.000 0.896 19 L HN 0.379 nan 8.230 nan 0.000 0.432 20 E N -0.927 119.197 120.200 -0.127 0.000 2.058 20 E HA -0.287 4.063 4.350 0.000 0.000 0.194 20 E C 2.160 178.647 176.600 -0.188 0.000 0.997 20 E CA 1.696 58.000 56.400 -0.160 0.000 0.801 20 E CB -0.170 29.442 29.700 -0.146 0.000 0.746 20 E HN 0.644 nan 8.360 nan 0.000 0.450 21 Q N -0.107 119.584 119.800 -0.182 0.000 2.084 21 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 21 Q C 2.300 178.178 176.000 -0.202 0.000 0.978 21 Q CA 1.758 57.456 55.803 -0.175 0.000 0.844 21 Q CB -0.139 28.515 28.738 -0.139 0.000 0.898 21 Q HN 0.212 nan 8.270 nan 0.000 0.426 22 T N 1.116 115.495 114.554 -0.291 0.000 2.720 22 T HA -0.144 4.206 4.350 0.000 0.000 0.268 22 T C 1.531 176.113 174.700 -0.197 0.000 1.037 22 T CA 1.279 63.220 62.100 -0.265 0.000 1.144 22 T CB -0.231 68.455 68.868 -0.302 0.000 0.864 22 T HN 0.311 nan 8.240 nan 0.000 0.444 23 N N 0.679 119.275 118.700 -0.172 0.000 2.171 23 N HA 0.045 4.785 4.740 0.000 0.000 0.184 23 N C 1.971 177.477 175.510 -0.006 0.000 1.021 23 N CA 0.978 53.958 53.050 -0.118 0.000 0.854 23 N CB -0.175 38.254 38.487 -0.096 0.000 0.994 23 N HN 0.362 nan 8.380 nan 0.000 0.426 24 I N 1.722 122.268 120.570 -0.039 0.000 2.286 24 I HA -0.238 3.932 4.170 0.000 0.000 0.248 24 I C 1.519 177.691 176.117 0.092 0.000 1.115 24 I CA 0.895 62.216 61.300 0.034 0.000 1.392 24 I CB -0.270 37.601 38.000 -0.214 0.000 1.065 24 I HN 0.060 nan 8.210 nan 0.000 0.418 25 N N 0.872 119.562 118.700 -0.017 0.000 2.364 25 N HA -0.098 4.642 4.740 0.000 0.000 0.183 25 N C 1.824 177.315 175.510 -0.030 0.000 1.022 25 N CA 0.985 54.035 53.050 -0.000 0.000 0.883 25 N CB -0.350 38.117 38.487 -0.034 0.000 0.965 25 N HN 0.361 nan 8.380 nan 0.000 0.438 26 L N -0.825 120.278 121.223 -0.200 0.000 2.261 26 L HA -0.076 4.264 4.340 0.000 0.000 0.216 26 L C 0.408 177.051 176.870 -0.379 0.000 1.114 26 L CA 0.731 55.340 54.840 -0.384 0.000 0.777 26 L CB -0.306 41.274 42.059 -0.799 0.000 0.910 26 L HN 0.006 nan 8.230 nan 0.000 0.440 30 N N 0.023 118.401 118.700 -0.536 0.000 2.392 30 N HA 0.552 5.292 4.740 0.000 0.000 0.283 30 N C -1.568 173.632 175.510 -0.516 0.000 1.003 30 N CA -0.056 52.794 53.050 -0.333 0.000 0.892 30 N CB 1.818 40.191 38.487 -0.190 0.000 1.193 30 N HN 0.480 nan 8.380 nan 0.000 0.487 31 W N 0.358 121.687 121.300 0.048 0.000 2.950 31 W HA 0.515 5.175 4.660 0.000 0.000 0.340 31 W C 0.183 176.854 176.519 0.253 0.000 1.139 31 W CA -0.657 56.766 57.345 0.129 0.000 1.188 31 W CB 1.820 31.339 29.460 0.099 0.000 1.426 31 W HN 0.209 nan 8.180 nan 0.000 0.531 32 S N 1.595 117.651 115.700 0.594 0.000 2.564 32 S HA 0.473 4.943 4.470 0.000 0.000 0.274 32 S C -1.657 173.140 174.600 0.329 0.000 1.124 32 S CA -0.767 57.737 58.200 0.507 0.000 0.869 32 S CB 1.321 64.735 63.200 0.357 0.000 1.105 32 S HN 0.480 nan 8.310 nan 0.000 0.472 33 N N 1.485 120.264 118.700 0.132 0.000 2.448 33 N HA 0.212 4.952 4.740 0.000 0.000 0.279 33 N C 0.202 175.703 175.510 -0.015 0.000 1.025 33 N CA -0.197 52.773 53.050 -0.134 0.000 0.898 33 N CB 1.406 39.529 38.487 -0.606 0.000 1.303 33 N HN 0.899 nan 8.380 nan 0.000 0.495 34 H N 3.001 122.078 119.070 0.011 0.000 2.353 34 H HA -0.006 4.550 4.556 0.000 0.000 0.300 34 H C 1.338 176.609 175.328 -0.096 0.000 1.090 34 H CA 1.977 58.053 56.048 0.046 0.000 1.327 34 H CB 0.651 30.469 29.762 0.094 0.000 1.383 34 H HN 0.574 nan 8.280 nan 0.000 0.508 35 Q N 0.055 119.829 119.800 -0.044 0.000 2.119 35 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 35 Q C 2.378 178.261 176.000 -0.195 0.000 0.972 35 Q CA 1.148 56.894 55.803 -0.095 0.000 0.847 35 Q CB 0.032 28.753 28.738 -0.029 0.000 0.903 35 Q HN 0.547 nan 8.270 nan 0.000 0.433 36 L N 0.362 121.452 121.223 -0.220 0.000 2.492 36 L HA -0.008 4.332 4.340 0.000 0.000 0.223 36 L C 0.351 177.013 176.870 -0.346 0.000 1.132 36 L CA 0.151 54.860 54.840 -0.218 0.000 0.850 36 L CB -0.151 41.819 42.059 -0.149 0.000 0.966 36 L HN 0.260 nan 8.230 nan 0.000 0.454 37 Q N 0.754 120.168 119.800 -0.644 0.000 2.451 37 Q HA -0.233 4.107 4.340 0.000 0.000 0.305 37 Q C 0.005 175.517 176.000 -0.813 0.000 1.345 37 Q CA 0.865 55.904 55.803 -1.273 0.000 0.854 37 Q CB -1.302 26.983 28.738 -0.755 0.000 1.162 37 Q HN 0.428 nan 8.270 nan 0.000 0.440 38 K N 0.280 120.425 120.400 -0.425 0.000 2.427 38 K HA 0.590 4.910 4.320 0.000 0.000 0.252 38 K C -1.234 175.550 176.600 0.307 0.000 0.931 38 K CA -0.380 55.920 56.287 0.023 0.000 0.793 38 K CB 2.209 34.768 32.500 0.098 0.000 1.211 38 K HN 0.057 nan 8.250 nan 0.000 0.426 39 S N 4.186 120.070 115.700 0.306 0.000 2.566 39 S HA 0.697 5.167 4.470 0.000 0.000 0.298 39 S C -0.751 173.926 174.600 0.128 0.000 1.083 39 S CA -0.941 57.435 58.200 0.294 0.000 0.978 39 S CB 0.631 63.956 63.200 0.209 0.000 1.073 39 S HN 0.572 nan 8.310 nan 0.000 0.491 40 I N 1.036 121.667 120.570 0.102 0.000 2.545 40 I HA 0.671 4.841 4.170 0.000 0.000 0.292 40 I C -0.863 175.285 176.117 0.052 0.000 1.040 40 I CA -0.892 60.394 61.300 -0.022 0.000 1.068 40 I CB 1.515 39.415 38.000 -0.166 0.000 1.251 40 I HN 0.622 nan 8.210 nan 0.000 0.424 41 C N 7.907 127.180 119.300 -0.044 0.000 2.264 41 C HA 0.628 5.088 4.460 0.000 0.000 0.322 41 C C -0.036 175.034 174.990 0.134 0.000 1.210 41 C CA -0.453 58.598 59.018 0.055 0.000 1.539 41 C CB -0.726 27.019 27.740 0.009 0.000 2.167 41 C HN 0.757 nan 8.230 nan 0.000 0.463 42 I N 6.970 127.656 120.570 0.194 0.000 2.312 42 I HA 0.526 4.696 4.170 0.000 0.000 0.290 42 I C 0.377 176.588 176.117 0.156 0.000 1.008 42 I CA -0.062 61.320 61.300 0.136 0.000 1.226 42 I CB 0.611 38.710 38.000 0.165 0.000 1.371 42 I HN 0.621 nan 8.210 nan 0.000 0.468 43 R N 3.136 123.711 120.500 0.124 0.000 2.836 43 R HA 0.361 4.701 4.340 0.000 0.000 0.269 43 R C -0.752 175.648 176.300 0.168 0.000 1.010 43 R CA -1.001 55.185 56.100 0.143 0.000 0.930 43 R CB 2.273 32.651 30.300 0.130 0.000 1.218 43 R HN 0.587 nan 8.270 nan 0.000 0.473 44 H N 0.482 119.574 119.070 0.037 0.000 2.846 44 H HA 0.248 4.804 4.556 -0.000 0.000 0.278 44 H C -0.047 175.232 175.328 -0.081 0.000 1.117 44 H CA -0.402 55.623 56.048 -0.038 0.000 1.406 44 H CB 0.670 30.373 29.762 -0.097 0.000 1.445 44 H HN 0.738 nan 8.280 nan 0.000 0.469 45 G N 3.464 112.287 108.800 0.038 0.000 2.641 45 G HA2 0.310 4.270 3.960 0.000 0.000 0.239 45 G HA3 0.310 4.270 3.960 0.000 0.000 0.239 45 G C -0.755 174.041 174.900 -0.172 0.000 1.402 45 G CA -0.113 44.944 45.100 -0.071 0.000 1.046 45 G HN 0.803 nan 8.290 nan 0.000 0.565 46 D N -3.611 116.718 120.400 -0.118 0.000 2.970 46 D HA 0.158 4.798 4.640 0.000 0.000 0.344 46 D C -0.035 176.219 176.300 -0.077 0.000 1.365 46 D CA -0.497 53.431 54.000 -0.120 0.000 0.910 46 D CB -0.154 40.543 40.800 -0.172 0.000 1.445 46 D HN 0.180 nan 8.370 nan 0.000 0.532 47 D N -0.623 119.733 120.400 -0.072 0.000 2.310 47 D HA -0.065 4.575 4.640 0.000 0.000 0.212 47 D C 1.641 177.885 176.300 -0.094 0.000 0.965 47 D CA 1.967 55.927 54.000 -0.068 0.000 0.879 47 D CB -0.388 40.380 40.800 -0.054 0.000 0.921 47 D HN 0.607 nan 8.370 nan 0.000 0.510 48 T N -2.624 111.871 114.554 -0.098 0.000 3.081 48 T HA 0.072 4.422 4.350 0.000 0.000 0.255 48 T C 1.059 175.671 174.700 -0.146 0.000 1.113 48 T CA -0.239 61.793 62.100 -0.114 0.000 1.082 48 T CB 0.105 68.921 68.868 -0.087 0.000 0.939 48 T HN -0.206 nan 8.240 nan 0.000 0.506 49 S N 1.416 117.043 115.700 -0.123 0.000 2.580 49 S HA 0.270 4.740 4.470 0.000 0.000 0.274 49 S C 0.086 174.585 174.600 -0.169 0.000 1.329 49 S CA -0.679 57.463 58.200 -0.097 0.000 1.036 49 S CB 0.314 63.490 63.200 -0.040 0.000 0.919 49 S HN 0.454 nan 8.310 nan 0.000 0.515 50 H N 1.381 120.421 119.070 -0.049 0.000 2.505 50 H HA 0.206 4.762 4.556 -0.000 0.000 0.358 50 H C 0.334 175.669 175.328 0.011 0.000 1.304 50 H CA -0.203 55.828 56.048 -0.028 0.000 1.393 50 H CB 0.223 29.963 29.762 -0.037 0.000 1.591 50 H HN 0.742 nan 8.280 nan 0.000 0.595 51 N N 0.455 119.256 118.700 0.169 0.000 2.738 51 N HA -0.197 4.543 4.740 0.000 0.000 0.249 51 N C -0.847 174.748 175.510 0.142 0.000 1.047 51 N CA 0.164 53.318 53.050 0.173 0.000 0.707 51 N CB -0.838 37.836 38.487 0.312 0.000 0.937 51 N HN 0.441 nan 8.380 nan 0.000 0.545 52 Q N 0.282 120.069 119.800 -0.022 0.000 2.288 52 Q HA 0.411 4.751 4.340 0.000 0.000 0.254 52 Q C -0.726 175.162 176.000 -0.186 0.000 0.932 52 Q CA 0.118 55.919 55.803 -0.004 0.000 0.902 52 Q CB 0.775 29.500 28.738 -0.023 0.000 1.203 52 Q HN 0.297 nan 8.270 nan 0.000 0.415 53 Y N -0.242 120.085 120.300 0.044 0.000 2.512 53 Y HA 0.268 4.818 4.550 0.000 0.000 0.348 53 Y C -0.569 175.412 175.900 0.136 0.000 0.990 53 Y CA -0.953 57.196 58.100 0.081 0.000 1.033 53 Y CB 1.678 40.114 38.460 -0.040 0.000 1.259 53 Y HN 0.628 nan 8.280 nan 0.000 0.461 54 H N 2.566 121.772 119.070 0.228 0.000 2.476 54 H HA 0.542 5.098 4.556 0.000 0.000 0.328 54 H C -0.900 174.564 175.328 0.228 0.000 1.073 54 H CA -0.548 55.609 56.048 0.182 0.000 1.229 54 H CB 0.673 30.513 29.762 0.131 0.000 1.432 54 H HN 0.605 nan 8.280 nan 0.000 0.477 55 I N 7.060 127.466 120.570 -0.273 0.000 2.471 55 I HA -0.049 4.121 4.170 0.000 0.000 0.286 55 I C 0.774 176.736 176.117 -0.260 0.000 1.079 55 I CA 0.129 61.333 61.300 -0.162 0.000 1.398 55 I CB 0.973 38.848 38.000 -0.208 0.000 1.403 55 I HN 0.674 nan 8.210 nan 0.000 0.530 56 L N 6.191 127.425 121.223 0.017 0.000 2.298 56 L HA 0.220 4.560 4.340 0.000 0.000 0.209 56 L C -0.047 176.942 176.870 0.198 0.000 1.084 56 L CA 0.661 55.562 54.840 0.102 0.000 0.816 56 L CB 0.186 42.335 42.059 0.150 0.000 0.967 56 L HN 0.450 nan 8.230 nan 0.000 0.460 57 F N -0.210 119.722 119.950 -0.030 0.000 2.650 57 F HA 0.501 5.028 4.527 0.000 0.000 0.310 57 F C -1.425 174.352 175.800 -0.039 0.000 1.112 57 F CA -1.227 56.757 58.000 -0.027 0.000 0.986 57 F CB 1.451 40.446 39.000 -0.008 0.000 1.285 57 F HN -0.290 nan 8.300 nan 0.000 0.440 58 I N 4.754 124.895 120.570 -0.716 0.000 2.420 58 I HA 0.245 4.415 4.170 0.000 0.000 0.282 58 I C -1.014 174.552 176.117 -0.918 0.000 1.019 58 I CA -0.570 60.378 61.300 -0.587 0.000 1.130 58 I CB 1.347 39.116 38.000 -0.386 0.000 1.262 58 I HN 0.378 nan 8.210 nan 0.000 0.454 59 D N 5.141 125.166 120.400 -0.625 0.000 2.441 59 D HA 0.088 4.728 4.640 0.000 0.000 0.221 59 D C 1.274 177.471 176.300 -0.172 0.000 1.156 59 D CA -0.175 53.598 54.000 -0.378 0.000 0.896 59 D CB 1.220 42.076 40.800 0.093 0.000 1.028 59 D HN 0.642 nan 8.370 nan 0.000 0.509 60 T N 0.474 114.904 114.554 -0.206 0.000 3.088 60 T HA 0.095 4.445 4.350 0.000 0.000 0.259 60 T C 1.692 176.300 174.700 -0.152 0.000 1.122 60 T CA 0.552 62.561 62.100 -0.152 0.000 1.095 60 T CB 0.248 69.028 68.868 -0.146 0.000 0.930 60 T HN 0.233 nan 8.240 nan 0.000 0.508 61 A N 1.525 124.213 122.820 -0.220 0.000 1.930 61 A HA 0.005 4.325 4.320 0.000 0.000 0.215 61 A C 2.014 179.338 177.584 -0.434 0.000 1.176 61 A CA 0.829 52.627 52.037 -0.398 0.000 0.632 61 A CB -0.446 18.180 19.000 -0.624 0.000 0.819 61 A HN 0.688 nan 8.150 nan 0.000 0.445 62 H N -2.096 116.997 119.070 0.037 0.000 2.893 62 H HA 0.233 4.789 4.556 -0.000 0.000 0.270 62 H C -0.347 175.034 175.328 0.089 0.000 1.095 62 H CA 0.368 56.455 56.048 0.065 0.000 1.186 62 H CB 0.471 30.283 29.762 0.083 0.000 1.562 62 H HN 0.439 nan 8.280 nan 0.000 0.536 63 Q N 0.870 120.747 119.800 0.129 0.000 2.459 63 Q HA -0.176 4.164 4.340 0.000 0.000 0.322 63 Q C -0.548 175.649 176.000 0.329 0.000 1.427 63 Q CA 0.537 56.437 55.803 0.161 0.000 0.861 63 Q CB -1.323 27.467 28.738 0.088 0.000 1.137 63 Q HN 0.474 nan 8.270 nan 0.000 0.394 64 R N 0.446 121.076 120.500 0.217 0.000 2.686 64 R HA 0.814 5.154 4.340 0.000 0.000 0.283 64 R C -0.170 176.126 176.300 -0.006 0.000 0.978 64 R CA -0.972 55.204 56.100 0.126 0.000 0.897 64 R CB 1.721 32.102 30.300 0.134 0.000 1.192 64 R HN 0.377 nan 8.270 nan 0.000 0.457 65 I N -1.607 118.855 120.570 -0.180 0.000 2.689 65 I HA 0.589 4.759 4.170 0.000 0.000 0.299 65 I C -0.995 175.085 176.117 -0.063 0.000 1.059 65 I CA -1.001 60.225 61.300 -0.124 0.000 1.055 65 I CB 2.327 40.228 38.000 -0.165 0.000 1.243 65 I HN 0.308 nan 8.210 nan 0.000 0.425 66 K N 5.225 125.654 120.400 0.048 0.000 2.316 66 K HA 0.735 5.055 4.320 0.000 0.000 0.251 66 K C -1.459 175.212 176.600 0.120 0.000 0.934 66 K CA -0.560 55.726 56.287 -0.001 0.000 0.802 66 K CB 2.441 34.983 32.500 0.070 0.000 1.171 66 K HN 0.687 nan 8.250 nan 0.000 0.426 67 F N -1.581 118.404 119.950 0.058 0.000 2.713 67 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 67 F C -0.962 174.978 175.800 0.234 0.000 1.141 67 F CA -0.998 57.059 58.000 0.094 0.000 0.939 67 F CB 1.318 40.324 39.000 0.010 0.000 1.325 67 F HN 0.468 nan 8.300 nan 0.000 0.453 68 S N 0.030 116.059 115.700 0.548 0.000 2.579 68 S HA 0.701 5.171 4.470 0.000 0.000 0.272 68 S C -0.787 174.093 174.600 0.467 0.000 1.141 68 S CA -0.335 58.164 58.200 0.497 0.000 0.843 68 S CB 1.070 64.442 63.200 0.286 0.000 1.122 68 S HN 1.515 nan 8.310 nan 0.000 0.468 69 S N 1.459 117.299 115.700 0.233 0.000 2.579 69 S HA 0.233 4.703 4.470 0.000 0.000 0.275 69 S C 1.492 176.040 174.600 -0.087 0.000 1.345 69 S CA -0.829 57.181 58.200 -0.316 0.000 1.031 69 S CB -0.222 62.790 63.200 -0.314 0.000 0.892 69 S HN 0.609 nan 8.310 nan 0.000 0.529 70 I N 1.414 121.902 120.570 -0.137 0.000 2.145 70 I HA -0.177 3.993 4.170 0.000 0.000 0.244 70 I C 1.422 177.520 176.117 -0.031 0.000 1.075 70 I CA 1.678 62.951 61.300 -0.045 0.000 1.332 70 I CB -1.314 36.650 38.000 -0.060 0.000 1.033 70 I HN 0.692 nan 8.210 nan 0.000 0.410 71 D N -0.227 120.150 120.400 -0.038 0.000 2.369 71 D HA 0.027 4.667 4.640 0.000 0.000 0.211 71 D C 0.656 176.958 176.300 0.002 0.000 1.077 71 D CA 0.197 54.186 54.000 -0.018 0.000 0.842 71 D CB 0.123 40.911 40.800 -0.020 0.000 0.947 71 D HN 0.236 nan 8.370 nan 0.000 0.509 72 N N 1.223 119.932 118.700 0.016 0.000 2.841 72 N HA 0.066 4.806 4.740 0.000 0.000 0.257 72 N C -0.054 175.499 175.510 0.072 0.000 1.396 72 N CA 0.021 53.097 53.050 0.043 0.000 0.823 72 N CB 0.844 39.364 38.487 0.055 0.000 1.162 72 N HN -0.169 nan 8.380 nan 0.000 0.503 73 E N 0.082 120.318 120.200 0.060 0.000 2.502 73 E HA -0.002 4.348 4.350 0.000 0.000 0.194 73 E C 0.965 177.600 176.600 0.058 0.000 1.062 73 E CA 0.250 56.695 56.400 0.075 0.000 0.867 73 E CB 0.457 30.194 29.700 0.062 0.000 0.888 73 E HN 0.454 nan 8.360 nan 0.000 0.510 74 E N 0.225 120.451 120.200 0.044 0.000 2.208 74 E HA 0.009 4.359 4.350 0.000 0.000 0.193 74 E C -0.129 176.480 176.600 0.014 0.000 0.988 74 E CA 0.538 56.952 56.400 0.024 0.000 0.828 74 E CB 0.310 30.020 29.700 0.017 0.000 0.763 74 E HN 0.212 nan 8.360 nan 0.000 0.478 75 I N 1.599 122.191 120.570 0.036 0.000 2.328 75 I HA 0.248 4.418 4.170 0.000 0.000 0.287 75 I C -0.703 175.432 176.117 0.030 0.000 1.012 75 I CA -0.567 60.731 61.300 -0.003 0.000 1.195 75 I CB 1.220 39.222 38.000 0.005 0.000 1.350 75 I HN -0.098 nan 8.210 nan 0.000 0.464 76 I N 6.795 127.332 120.570 -0.054 0.000 2.331 76 I HA 0.248 4.418 4.170 0.000 0.000 0.292 76 I C -0.544 175.450 176.117 -0.205 0.000 0.998 76 I CA -0.246 61.025 61.300 -0.048 0.000 1.267 76 I CB 0.581 38.551 38.000 -0.049 0.000 1.386 76 I HN 0.338 nan 8.210 nan 0.000 0.476 77 Y N 6.478 126.536 120.300 -0.404 0.000 2.313 77 Y HA 0.571 5.121 4.550 -0.000 0.000 0.332 77 Y C -0.147 175.345 175.900 -0.679 0.000 1.071 77 Y CA -0.577 57.141 58.100 -0.638 0.000 1.169 77 Y CB 1.078 38.826 38.460 -1.186 0.000 1.192 77 Y HN 0.343 nan 8.280 nan 0.000 0.487 78 I N 4.565 124.953 120.570 -0.303 0.000 2.436 78 I HA 0.315 4.485 4.170 0.000 0.000 0.289 78 I C -0.963 175.023 176.117 -0.219 0.000 1.010 78 I CA -0.272 60.883 61.300 -0.241 0.000 1.098 78 I CB 1.371 39.288 38.000 -0.138 0.000 1.266 78 I HN 0.382 nan 8.210 nan 0.000 0.434 79 L N 5.277 126.325 121.223 -0.292 0.000 2.317 79 L HA 0.602 4.942 4.340 0.000 0.000 0.281 79 L C -0.777 175.945 176.870 -0.247 0.000 1.024 79 L CA -0.637 53.985 54.840 -0.362 0.000 0.810 79 L CB 1.458 43.021 42.059 -0.826 0.000 1.240 79 L HN 0.514 nan 8.230 nan 0.000 0.427 80 D N 0.999 121.428 120.400 0.049 0.000 2.619 80 D HA 0.212 4.852 4.640 0.000 0.000 0.241 80 D C -1.276 175.301 176.300 0.462 0.000 1.087 80 D CA -0.364 53.791 54.000 0.258 0.000 0.851 80 D CB 2.936 43.818 40.800 0.137 0.000 1.474 80 D HN 0.278 nan 8.370 nan 0.000 0.478 81 Y N 1.774 122.275 120.300 0.334 0.000 2.335 81 Y HA 0.086 4.636 4.550 -0.000 0.000 0.331 81 Y C 0.649 176.603 175.900 0.089 0.000 1.094 81 Y CA 0.426 58.600 58.100 0.124 0.000 1.253 81 Y CB 1.104 39.558 38.460 -0.011 0.000 1.203 81 Y HN 0.314 nan 8.280 nan 0.000 0.508 82 D N 1.879 121.970 120.400 -0.516 0.000 2.943 82 D HA 0.046 4.686 4.640 0.000 0.000 0.282 82 D C -0.551 175.324 176.300 -0.708 0.000 1.148 82 D CA 1.295 55.054 54.000 -0.403 0.000 1.006 82 D CB 0.291 41.002 40.800 -0.148 0.000 1.168 82 D HN 0.772 nan 8.370 nan 0.000 0.450 83 D N -2.846 117.101 120.400 -0.755 0.000 2.838 83 D HA 0.158 4.798 4.640 0.000 0.000 0.334 83 D C 0.439 176.610 176.300 -0.215 0.000 1.315 83 D CA -0.274 53.416 54.000 -0.517 0.000 0.917 83 D CB 0.298 41.048 40.800 -0.084 0.000 1.435 83 D HN -0.170 nan 8.370 nan 0.000 0.517 84 T N -0.614 113.998 114.554 0.098 0.000 2.849 84 T HA -0.096 4.254 4.350 0.000 0.000 0.270 84 T C 0.924 175.723 174.700 0.165 0.000 1.066 84 T CA 1.351 63.565 62.100 0.189 0.000 1.130 84 T CB -0.143 68.809 68.868 0.139 0.000 0.864 84 T HN 0.325 nan 8.240 nan 0.000 0.481 85 Q N 0.104 119.973 119.800 0.115 0.000 2.247 85 Q HA 0.203 4.543 4.340 0.000 0.000 0.211 85 Q C -0.451 175.450 176.000 -0.166 0.000 0.861 85 Q CA 0.296 56.081 55.803 -0.030 0.000 0.949 85 Q CB 0.575 29.222 28.738 -0.152 0.000 1.115 85 Q HN 0.634 nan 8.270 nan 0.000 0.507 86 H N -0.140 119.077 119.070 0.245 0.000 2.856 86 H HA 0.534 5.090 4.556 -0.000 0.000 0.355 86 H C -0.424 174.869 175.328 -0.057 0.000 1.079 86 H CA -0.661 55.484 56.048 0.162 0.000 1.240 86 H CB 1.661 31.448 29.762 0.040 0.000 1.701 86 H HN 0.033 nan 8.280 nan 0.000 0.527 87 I N 0.087 120.617 120.570 -0.066 0.000 3.002 87 I HA 0.621 4.791 4.170 0.000 0.000 0.310 87 I C -1.185 174.939 176.117 0.011 0.000 1.087 87 I CA -1.126 60.098 61.300 -0.128 0.000 1.017 87 I CB 2.079 39.851 38.000 -0.379 0.000 1.226 87 I HN 0.314 nan 8.210 nan 0.000 0.443 91 T N 1.743 116.148 114.554 -0.249 0.000 2.786 91 T HA 0.704 5.054 4.350 0.000 0.000 0.283 91 T C -0.960 173.580 174.700 -0.267 0.000 0.992 91 T CA 0.106 61.950 62.100 -0.426 0.000 0.954 91 T CB 0.783 69.353 68.868 -0.496 0.000 0.934 91 T HN 0.551 nan 8.240 nan 0.000 0.440 92 S N 3.279 118.829 115.700 -0.249 0.000 2.542 92 S HA 0.772 5.242 4.470 0.000 0.000 0.293 92 S C -0.627 173.901 174.600 -0.120 0.000 1.089 92 S CA -0.823 57.287 58.200 -0.151 0.000 0.961 92 S CB 1.967 65.095 63.200 -0.121 0.000 1.062 92 S HN 0.590 nan 8.310 nan 0.000 0.483 93 S N 0.794 116.444 115.700 -0.083 0.000 2.519 93 S HA 0.406 4.876 4.470 0.000 0.000 0.309 93 S C 0.686 175.259 174.600 -0.044 0.000 1.100 93 S CA -0.792 57.374 58.200 -0.057 0.000 1.059 93 S CB 1.326 64.498 63.200 -0.047 0.000 1.008 93 S HN 0.828 nan 8.310 nan 0.000 0.478 94 K N 2.261 122.640 120.400 -0.034 0.000 2.160 94 K HA -0.096 4.224 4.320 0.000 0.000 0.206 94 K C 1.526 178.111 176.600 -0.024 0.000 1.047 94 K CA 1.429 57.699 56.287 -0.028 0.000 0.930 94 K CB 0.048 32.535 32.500 -0.021 0.000 0.720 94 K HN 0.587 nan 8.250 nan 0.000 0.450 95 Q N -0.464 119.323 119.800 -0.022 0.000 2.435 95 Q HA 0.023 4.363 4.340 0.000 0.000 0.207 95 Q C 0.901 176.889 176.000 -0.020 0.000 0.956 95 Q CA 0.608 56.401 55.803 -0.018 0.000 0.917 95 Q CB 0.346 29.076 28.738 -0.013 0.000 0.997 95 Q HN 0.258 nan 8.270 nan 0.000 0.497 96 G N 0.481 109.266 108.800 -0.025 0.000 2.528 96 G HA2 0.447 4.407 3.960 0.000 0.000 0.289 96 G HA3 0.447 4.407 3.960 0.000 0.000 0.289 96 G C -0.210 174.675 174.900 -0.026 0.000 1.192 96 G CA -0.506 44.579 45.100 -0.026 0.000 0.921 96 G HN 0.006 nan 8.290 nan 0.000 0.512 97 I N 0.832 121.388 120.570 -0.024 0.000 2.392 97 I HA 0.625 4.795 4.170 0.000 0.000 0.295 97 I C 0.953 177.054 176.117 -0.026 0.000 0.985 97 I CA 0.427 61.713 61.300 -0.023 0.000 1.221 97 I CB 0.158 38.147 38.000 -0.019 0.000 1.366 97 I HN 1.062 nan 8.210 nan 0.000 0.467 98 G N 5.137 113.921 108.800 -0.027 0.000 2.610 98 G HA2 -0.111 3.849 3.960 0.000 0.000 0.304 98 G HA3 -0.111 3.849 3.960 0.000 0.000 0.304 98 G C -0.666 174.214 174.900 -0.033 0.000 1.309 98 G CA -0.863 44.221 45.100 -0.028 0.000 0.906 98 G HN 0.616 nan 8.290 nan 0.000 0.521 99 T N 0.324 114.858 114.554 -0.033 0.000 2.812 99 T HA 0.616 4.966 4.350 0.000 0.000 0.282 99 T C 0.202 174.878 174.700 -0.040 0.000 0.990 99 T CA 0.396 62.473 62.100 -0.038 0.000 0.960 99 T CB 1.602 70.449 68.868 -0.035 0.000 0.948 99 T HN 1.119 nan 8.240 nan 0.000 0.438 100 S N 3.110 118.781 115.700 -0.049 0.000 2.474 100 S HA 0.256 4.726 4.470 0.000 0.000 0.276 100 S C 0.466 175.039 174.600 -0.045 0.000 1.227 100 S CA -0.831 57.340 58.200 -0.049 0.000 1.050 100 S CB 0.086 63.246 63.200 -0.066 0.000 0.939 100 S HN 0.482 nan 8.310 nan 0.000 0.490 101 R N 4.386 124.865 120.500 -0.035 0.000 2.590 101 R HA 0.225 4.565 4.340 0.000 0.000 0.274 101 R C -2.342 173.942 176.300 -0.026 0.000 1.061 101 R CA -1.258 54.825 56.100 -0.029 0.000 1.081 101 R CB -0.374 29.911 30.300 -0.025 0.000 0.984 101 R HN 0.464 nan 8.270 nan 0.000 0.448 102 P HA 0.055 nan 4.420 nan 0.000 0.269 102 P C -0.454 176.853 177.300 0.010 0.000 1.215 102 P CA 0.089 63.187 63.100 -0.003 0.000 0.780 102 P CB 0.525 32.225 31.700 0.000 0.000 0.898 103 I N 1.989 122.587 120.570 0.048 0.000 2.377 103 I HA 0.185 4.355 4.170 0.000 0.000 0.293 103 I C 0.021 176.169 176.117 0.051 0.000 0.987 103 I CA -0.876 60.436 61.300 0.021 0.000 1.185 103 I CB 1.536 39.561 38.000 0.042 0.000 1.341 103 I HN 0.020 nan 8.210 nan 0.000 0.455 104 V N 7.583 127.481 119.914 -0.026 0.000 2.488 104 V HA 0.168 4.288 4.120 0.000 0.000 0.277 104 V C -0.536 175.529 176.094 -0.049 0.000 1.046 104 V CA -0.249 62.071 62.300 0.034 0.000 0.986 104 V CB 0.266 32.110 31.823 0.036 0.000 0.989 104 V HN 0.430 nan 8.190 nan 0.000 0.475 105 Y N 2.731 123.094 120.300 0.104 0.000 2.377 105 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 105 Y C 0.319 176.396 175.900 0.295 0.000 1.011 105 Y CA -0.544 57.663 58.100 0.179 0.000 1.093 105 Y CB 1.799 40.325 38.460 0.109 0.000 1.201 105 Y HN 0.633 nan 8.280 nan 0.000 0.455 106 E N 2.945 123.398 120.200 0.422 0.000 2.191 106 E HA 0.338 4.688 4.350 0.000 0.000 0.274 106 E C -0.729 176.040 176.600 0.281 0.000 0.948 106 E CA -1.042 55.484 56.400 0.210 0.000 0.802 106 E CB 1.075 30.820 29.700 0.075 0.000 1.137 106 E HN 0.576 nan 8.360 nan 0.000 0.397 107 R N 4.101 124.618 120.500 0.029 0.000 2.489 107 R HA 0.139 4.479 4.340 0.000 0.000 0.287 107 R C -0.096 176.064 176.300 -0.233 0.000 1.053 107 R CA -0.176 55.687 56.100 -0.394 0.000 1.036 107 R CB 0.356 30.285 30.300 -0.618 0.000 0.966 107 R HN 0.551 nan 8.270 nan 0.000 0.432 108 L N 0.000 121.073 121.223 -0.251 0.000 2.949 108 L HA 0.000 4.340 4.340 0.000 0.000 0.249 108 L CA 0.000 54.751 54.840 -0.149 0.000 0.813 108 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502