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 2dqh_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 1 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 2 I N 1.685 122.229 120.570 -0.043 0.000 2.533 2 I HA 0.222 4.393 4.170 0.002 0.000 0.284 2 I C 0.036 176.129 176.117 -0.039 0.000 1.109 2 I CA -0.292 60.989 61.300 -0.032 0.000 1.412 2 I CB 0.697 38.676 38.000 -0.034 0.000 1.396 2 I HN 0.035 nan 8.210 nan 0.000 0.543 3 V N 7.812 127.715 119.914 -0.019 0.000 2.435 3 V HA 0.331 4.452 4.120 0.002 0.000 0.290 3 V C -0.142 175.950 176.094 -0.004 0.000 1.030 3 V CA -0.665 61.628 62.300 -0.012 0.000 0.881 3 V CB 1.701 33.525 31.823 0.001 0.000 0.983 3 V HN 0.341 nan 8.190 nan 0.000 0.445 4 L N 4.291 125.511 121.223 -0.004 0.000 2.287 4 L HA 0.582 4.923 4.340 0.002 0.000 0.287 4 L C 0.335 177.227 176.870 0.037 0.000 1.022 4 L CA 0.314 55.155 54.840 0.001 0.000 0.814 4 L CB 1.839 43.873 42.059 -0.043 0.000 1.217 4 L HN 0.657 nan 8.230 nan 0.000 0.420 5 T N 3.306 117.891 114.554 0.052 0.000 2.770 5 T HA 0.495 4.846 4.350 0.002 0.000 0.283 5 T C -0.267 174.489 174.700 0.094 0.000 0.988 5 T CA -0.546 61.596 62.100 0.069 0.000 0.957 5 T CB 1.040 69.944 68.868 0.061 0.000 0.930 5 T HN 0.426 nan 8.240 nan 0.000 0.443 6 Q N 1.956 121.821 119.800 0.107 0.000 2.282 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.260 6 Q C -0.451 175.620 176.000 0.117 0.000 0.964 6 Q CA -0.742 55.145 55.803 0.140 0.000 0.880 6 Q CB 1.654 30.492 28.738 0.167 0.000 1.286 6 Q HN 0.789 nan 8.270 nan 0.000 0.445 7 S N 1.862 117.635 115.700 0.123 0.000 2.541 7 S HA 0.741 5.212 4.470 0.002 0.000 0.280 7 S C -2.777 171.872 174.600 0.082 0.000 1.112 7 S CA -1.412 56.841 58.200 0.088 0.000 0.925 7 S CB 2.191 65.434 63.200 0.072 0.000 1.067 7 S HN 0.337 nan 8.310 nan 0.000 0.479 8 P HA 0.421 nan 4.420 nan 0.000 0.281 8 P C 0.693 178.025 177.300 0.053 0.000 1.281 8 P CA -0.569 62.559 63.100 0.048 0.000 0.811 8 P CB 1.033 32.752 31.700 0.032 0.000 1.154 9 A N 0.538 123.386 122.820 0.046 0.000 1.969 9 A HA 0.049 4.370 4.320 0.002 0.000 0.218 9 A C 0.860 178.466 177.584 0.037 0.000 1.169 9 A CA 1.512 53.576 52.037 0.045 0.000 0.635 9 A CB -0.930 18.093 19.000 0.040 0.000 0.810 9 A HN 0.623 nan 8.150 nan 0.000 0.445 10 T N -1.007 113.567 114.554 0.033 0.000 2.912 10 T HA 0.590 4.941 4.350 0.002 0.000 0.299 10 T C -1.218 173.499 174.700 0.029 0.000 1.052 10 T CA -0.322 61.797 62.100 0.031 0.000 0.996 10 T CB 1.787 70.667 68.868 0.021 0.000 1.070 10 T HN 0.245 nan 8.240 nan 0.000 0.465 11 L N 1.779 123.023 121.223 0.036 0.000 2.438 11 L HA 0.731 5.072 4.340 0.002 0.000 0.270 11 L C -0.713 176.183 176.870 0.043 0.000 0.972 11 L CA -0.429 54.430 54.840 0.031 0.000 0.831 11 L CB 1.963 44.034 42.059 0.021 0.000 1.273 11 L HN 0.663 nan 8.230 nan 0.000 0.405 12 S N 3.470 119.186 115.700 0.028 0.000 2.437 12 S HA 0.766 5.237 4.470 0.002 0.000 0.305 12 S C -1.129 173.497 174.600 0.044 0.000 1.109 12 S CA -0.421 57.793 58.200 0.023 0.000 1.099 12 S CB 1.476 64.672 63.200 -0.007 0.000 1.004 12 S HN 0.501 nan 8.310 nan 0.000 0.475 13 V N 4.212 124.184 119.914 0.097 0.000 3.114 13 V HA 0.656 4.777 4.120 0.002 0.000 0.308 13 V C -0.607 175.581 176.094 0.156 0.000 1.168 13 V CA -0.443 61.924 62.300 0.111 0.000 1.015 13 V CB 2.571 34.459 31.823 0.108 0.000 1.050 13 V HN 0.872 nan 8.190 nan 0.000 0.433 14 T N 6.399 121.014 114.554 0.101 0.000 2.767 14 T HA 0.438 4.789 4.350 0.002 0.000 0.288 14 T C -2.746 172.019 174.700 0.109 0.000 0.963 14 T CA -0.887 61.275 62.100 0.102 0.000 1.019 14 T CB 1.300 70.196 68.868 0.046 0.000 0.923 14 T HN 0.577 nan 8.240 nan 0.000 0.468 15 P HA 0.143 nan 4.420 nan 0.000 0.260 15 P C 1.027 178.334 177.300 0.011 0.000 1.172 15 P CA 1.145 64.288 63.100 0.073 0.000 0.760 15 P CB 0.216 31.978 31.700 0.103 0.000 0.773 16 G N 2.078 110.856 108.800 -0.037 0.000 2.278 16 G HA2 -0.175 3.786 3.960 0.002 0.000 0.210 16 G HA3 -0.175 3.786 3.960 0.002 0.000 0.210 16 G C 0.365 175.235 174.900 -0.050 0.000 1.000 16 G CA -0.490 44.585 45.100 -0.043 0.000 0.635 16 G HN 0.508 nan 8.290 nan 0.000 0.495 17 N N 0.712 119.387 118.700 -0.042 0.000 2.434 17 N HA 0.657 5.398 4.740 0.002 0.000 0.266 17 N C -0.183 175.279 175.510 -0.080 0.000 1.223 17 N CA 0.229 53.250 53.050 -0.047 0.000 0.972 17 N CB 1.306 39.778 38.487 -0.025 0.000 1.207 17 N HN 0.244 nan 8.380 nan 0.000 0.525 18 S N -0.289 115.362 115.700 -0.082 0.000 2.593 18 S HA 0.708 5.179 4.470 0.002 0.000 0.297 18 S C -0.164 174.372 174.600 -0.106 0.000 1.112 18 S CA -0.770 57.362 58.200 -0.113 0.000 1.043 18 S CB 1.479 64.615 63.200 -0.106 0.000 1.054 18 S HN 0.408 nan 8.310 nan 0.000 0.516 19 V N -0.781 119.049 119.914 -0.140 0.000 3.159 19 V HA 0.905 5.026 4.120 0.002 0.000 0.308 19 V C -0.716 175.282 176.094 -0.160 0.000 1.190 19 V CA -0.648 61.575 62.300 -0.129 0.000 1.037 19 V CB 1.949 33.696 31.823 -0.128 0.000 1.060 19 V HN 0.680 nan 8.190 nan 0.000 0.437 20 S N 2.554 118.174 115.700 -0.134 0.000 2.594 20 S HA 0.774 5.245 4.470 0.002 0.000 0.296 20 S C -0.790 173.732 174.600 -0.131 0.000 1.124 20 S CA -0.618 57.494 58.200 -0.146 0.000 1.011 20 S CB 1.237 64.380 63.200 -0.094 0.000 1.016 20 S HN 0.750 nan 8.310 nan 0.000 0.485 21 L N 2.367 123.473 121.223 -0.195 0.000 2.307 21 L HA 0.620 4.961 4.340 0.002 0.000 0.284 21 L C 0.355 177.242 176.870 0.029 0.000 1.023 21 L CA -0.641 54.134 54.840 -0.109 0.000 0.810 21 L CB 1.716 43.659 42.059 -0.193 0.000 1.231 21 L HN 0.555 nan 8.230 nan 0.000 0.423 22 S N 1.913 117.708 115.700 0.158 0.000 2.578 22 S HA 0.567 5.038 4.470 0.002 0.000 0.283 22 S C -0.754 174.075 174.600 0.383 0.000 1.195 22 S CA -0.431 57.920 58.200 0.252 0.000 1.050 22 S CB 1.374 64.662 63.200 0.147 0.000 1.012 22 S HN 0.775 nan 8.310 nan 0.000 0.511 23 c N 5.521 124.361 118.600 0.400 0.000 2.716 23 c HA 0.654 5.225 4.570 0.002 0.000 0.366 23 c C -1.045 173.201 174.090 0.260 0.000 1.073 23 c CA -0.565 55.928 56.329 0.274 0.000 1.260 23 c CB 0.052 42.623 42.510 0.102 0.000 1.755 23 c HN 1.076 nan 8.230 nan 0.000 0.475 24 R N 3.806 124.409 120.500 0.172 0.000 2.562 24 R HA 0.778 5.119 4.340 0.002 0.000 0.298 24 R C -0.376 175.997 176.300 0.122 0.000 0.961 24 R CA -0.292 55.908 56.100 0.166 0.000 0.881 24 R CB 1.987 32.353 30.300 0.110 0.000 1.159 24 R HN 0.841 nan 8.270 nan 0.000 0.450 25 A N 0.971 123.881 122.820 0.149 0.000 2.301 25 A HA 0.248 4.569 4.320 0.002 0.000 0.312 25 A C 1.005 178.629 177.584 0.066 0.000 1.182 25 A CA -0.601 51.491 52.037 0.091 0.000 0.826 25 A CB 0.944 20.017 19.000 0.121 0.000 1.134 25 A HN 0.899 nan 8.150 nan 0.000 0.501 26 S N 1.151 116.875 115.700 0.039 0.000 2.537 26 S HA -0.043 4.428 4.470 0.002 0.000 0.240 26 S C 0.572 175.191 174.600 0.031 0.000 0.981 26 S CA 1.269 59.487 58.200 0.030 0.000 0.948 26 S CB -0.226 62.985 63.200 0.018 0.000 0.759 26 S HN 0.859 nan 8.310 nan 0.000 0.531 27 Q N -0.146 119.677 119.800 0.040 0.000 2.522 27 Q HA 0.400 4.741 4.340 0.002 0.000 0.285 27 Q C -1.380 174.656 176.000 0.060 0.000 0.982 27 Q CA -0.521 55.306 55.803 0.040 0.000 0.805 27 Q CB 1.815 30.571 28.738 0.029 0.000 1.457 27 Q HN 0.190 nan 8.270 nan 0.000 0.394 28 S N 1.346 117.081 115.700 0.058 0.000 2.549 28 S HA 0.235 4.706 4.470 0.002 0.000 0.286 28 S C 0.653 175.307 174.600 0.090 0.000 1.314 28 S CA 0.042 58.289 58.200 0.078 0.000 1.062 28 S CB -0.090 63.142 63.200 0.054 0.000 0.865 28 S HN 0.465 nan 8.310 nan 0.000 0.498 29 I N 1.892 122.547 120.570 0.141 0.000 3.813 29 I HA 0.477 4.648 4.170 0.002 0.000 0.323 29 I C 0.946 177.151 176.117 0.147 0.000 1.536 29 I CA -0.277 61.086 61.300 0.106 0.000 1.083 29 I CB -0.398 37.620 38.000 0.030 0.000 1.265 29 I HN 0.835 nan 8.210 nan 0.000 0.507 30 G N 4.115 113.017 108.800 0.169 0.000 2.646 30 G HA2 -0.459 3.502 3.960 0.002 0.000 0.324 30 G HA3 -0.459 3.502 3.960 0.002 0.000 0.324 30 G C 0.614 175.675 174.900 0.268 0.000 1.195 30 G CA 1.135 46.331 45.100 0.161 0.000 0.976 30 G HN 0.779 nan 8.290 nan 0.000 0.546 31 N N 1.187 120.014 118.700 0.211 0.000 2.170 31 N HA 0.078 4.819 4.740 0.002 0.000 0.222 31 N C 0.176 175.774 175.510 0.147 0.000 1.218 31 N CA 0.313 53.518 53.050 0.258 0.000 0.889 31 N CB -0.229 38.376 38.487 0.197 0.000 1.083 31 N HN 0.485 nan 8.380 nan 0.000 0.520 32 N N 1.623 120.354 118.700 0.050 0.000 3.178 32 N HA 0.053 4.794 4.740 0.002 0.000 0.300 32 N C -0.965 174.163 175.510 -0.636 0.000 1.242 32 N CA 0.069 53.050 53.050 -0.114 0.000 1.192 32 N CB 0.483 38.985 38.487 0.025 0.000 1.463 32 N HN 0.287 nan 8.380 nan 0.000 0.539 33 L N 2.353 123.029 121.223 -0.911 0.000 2.439 33 L HA 0.370 4.711 4.340 0.002 0.000 0.270 33 L C -1.073 175.147 176.870 -1.083 0.000 0.972 33 L CA -0.419 53.741 54.840 -1.133 0.000 0.836 33 L CB 1.451 42.596 42.059 -1.523 0.000 1.255 33 L HN 0.324 nan 8.230 nan 0.000 0.404 34 H N 2.952 121.711 119.070 -0.518 0.000 2.621 34 H HA 0.368 4.925 4.556 0.002 0.000 0.360 34 H C -1.455 173.644 175.328 -0.383 0.000 1.163 34 H CA -0.428 55.395 56.048 -0.375 0.000 1.194 34 H CB 1.425 30.991 29.762 -0.327 0.000 1.649 34 H HN 0.574 nan 8.280 nan 0.000 0.532 35 W N 1.433 122.715 121.300 -0.030 0.000 2.529 35 W HA 0.402 5.063 4.660 0.001 0.000 0.321 35 W C -0.861 175.604 176.519 -0.090 0.000 1.047 35 W CA -0.503 56.868 57.345 0.042 0.000 1.216 35 W CB 1.051 30.537 29.460 0.043 0.000 1.357 35 W HN 0.421 nan 8.180 nan 0.000 0.489 36 Y N 1.361 121.886 120.300 0.375 0.000 2.485 36 Y HA 0.354 4.905 4.550 0.002 0.000 0.345 36 Y C -0.028 175.949 175.900 0.129 0.000 0.998 36 Y CA -1.229 57.007 58.100 0.226 0.000 1.059 36 Y CB 2.291 40.900 38.460 0.248 0.000 1.234 36 Y HN 0.299 nan 8.280 nan 0.000 0.461 37 Q N 2.818 122.671 119.800 0.088 0.000 2.337 37 Q HA 0.457 4.798 4.340 0.002 0.000 0.266 37 Q C -1.631 174.316 176.000 -0.088 0.000 1.023 37 Q CA -0.881 54.749 55.803 -0.288 0.000 0.829 37 Q CB 2.034 30.511 28.738 -0.435 0.000 1.306 37 Q HN 0.802 nan 8.270 nan 0.000 0.449 38 Q N 3.252 122.975 119.800 -0.128 0.000 2.285 38 Q HA 0.401 4.742 4.340 0.002 0.000 0.269 38 Q C -1.709 174.262 176.000 -0.047 0.000 1.030 38 Q CA -0.568 55.234 55.803 -0.001 0.000 0.788 38 Q CB 1.719 30.560 28.738 0.171 0.000 1.266 38 Q HN 0.537 nan 8.270 nan 0.000 0.438 39 K N 1.487 121.864 120.400 -0.038 0.000 2.156 39 K HA 0.483 4.804 4.320 0.002 0.000 0.250 39 K C -0.481 176.073 176.600 -0.076 0.000 0.955 39 K CA -0.845 55.417 56.287 -0.042 0.000 0.855 39 K CB 1.739 34.230 32.500 -0.016 0.000 1.101 39 K HN 0.549 nan 8.250 nan 0.000 0.434 40 S N 2.489 118.097 115.700 -0.153 0.000 2.573 40 S HA -0.068 4.403 4.470 0.002 0.000 0.297 40 S C -0.032 174.340 174.600 -0.379 0.000 1.280 40 S CA 0.178 58.142 58.200 -0.393 0.000 1.061 40 S CB -0.182 62.658 63.200 -0.599 0.000 0.812 40 S HN 0.758 nan 8.310 nan 0.000 0.500 41 H N -0.181 118.895 119.070 0.010 0.000 2.791 41 H HA -0.139 4.418 4.556 0.002 0.000 0.302 41 H C -0.144 175.186 175.328 0.004 0.000 1.198 41 H CA 1.181 57.231 56.048 0.004 0.000 1.145 41 H CB -1.977 27.789 29.762 0.007 0.000 1.385 41 H HN 0.711 nan 8.280 nan 0.000 0.409 42 E N -0.020 120.210 120.200 0.049 0.000 2.352 42 E HA 0.375 4.726 4.350 0.002 0.000 0.280 42 E C -0.208 176.397 176.600 0.008 0.000 0.930 42 E CA -0.343 56.077 56.400 0.032 0.000 0.765 42 E CB 1.997 31.711 29.700 0.023 0.000 1.219 42 E HN 0.266 nan 8.360 nan 0.000 0.434 43 S N 1.615 117.319 115.700 0.007 0.000 2.600 43 S HA 0.390 4.861 4.470 0.002 0.000 0.265 43 S C -2.331 172.271 174.600 0.004 0.000 1.325 43 S CA -1.112 57.081 58.200 -0.012 0.000 1.002 43 S CB 0.300 63.496 63.200 -0.006 0.000 0.921 43 S HN 0.177 nan 8.310 nan 0.000 0.554 44 P HA 0.271 nan 4.420 nan 0.000 0.269 44 P C -0.589 176.823 177.300 0.186 0.000 1.215 44 P CA -0.295 62.847 63.100 0.070 0.000 0.780 44 P CB 0.386 32.035 31.700 -0.085 0.000 0.898 45 R N 2.366 123.011 120.500 0.242 0.000 2.513 45 R HA 0.415 4.756 4.340 0.002 0.000 0.301 45 R C -1.167 175.168 176.300 0.057 0.000 0.968 45 R CA -1.041 55.143 56.100 0.141 0.000 0.872 45 R CB 0.683 30.993 30.300 0.016 0.000 1.177 45 R HN 0.322 nan 8.270 nan 0.000 0.444 46 L N 5.861 127.017 121.223 -0.112 0.000 2.477 46 L HA 0.136 4.477 4.340 0.002 0.000 0.272 46 L C -0.023 176.674 176.870 -0.290 0.000 1.157 46 L CA 0.632 55.173 54.840 -0.499 0.000 0.889 46 L CB 0.741 42.548 42.059 -0.420 0.000 1.158 46 L HN 0.844 nan 8.230 nan 0.000 0.473 47 L N 5.314 126.368 121.223 -0.282 0.000 2.349 47 L HA 0.300 4.641 4.340 0.002 0.000 0.200 47 L C 0.007 176.815 176.870 -0.104 0.000 1.064 47 L CA 0.052 54.753 54.840 -0.231 0.000 0.821 47 L CB 0.068 41.928 42.059 -0.332 0.000 1.027 47 L HN 0.423 nan 8.230 nan 0.000 0.476 48 I N 0.245 120.805 120.570 -0.017 0.000 2.582 48 I HA 0.316 4.487 4.170 0.002 0.000 0.292 48 I C -0.520 175.639 176.117 0.070 0.000 1.066 48 I CA -0.433 60.915 61.300 0.079 0.000 1.053 48 I CB 2.051 40.174 38.000 0.204 0.000 1.241 48 I HN 0.036 nan 8.210 nan 0.000 0.421 49 K N 4.477 124.923 120.400 0.077 0.000 2.164 49 K HA 0.374 4.695 4.320 0.002 0.000 0.258 49 K C -1.061 175.646 176.600 0.179 0.000 0.951 49 K CA -0.539 55.794 56.287 0.077 0.000 0.844 49 K CB 1.044 33.579 32.500 0.059 0.000 1.099 49 K HN 0.402 nan 8.250 nan 0.000 0.435 50 Y N 1.654 122.091 120.300 0.230 0.000 2.980 50 Y HA -0.373 4.178 4.550 0.002 0.000 0.199 50 Y C 0.895 176.818 175.900 0.039 0.000 1.319 50 Y CA 1.038 59.160 58.100 0.037 0.000 0.877 50 Y CB -2.167 36.345 38.460 0.086 0.000 1.259 50 Y HN 0.916 nan 8.280 nan 0.000 0.437 51 A N -1.060 121.811 122.820 0.085 0.000 2.066 51 A HA -0.394 3.927 4.320 0.002 0.000 0.231 51 A C 1.701 179.457 177.584 0.288 0.000 0.465 51 A CA 2.875 55.059 52.037 0.245 0.000 1.110 51 A CB -2.026 17.204 19.000 0.383 0.000 1.434 51 A HN 1.739 nan 8.150 nan 0.000 0.706 52 S N -1.498 114.336 115.700 0.224 0.000 2.820 52 S HA 0.370 4.841 4.470 0.002 0.000 0.265 52 S C 0.056 174.739 174.600 0.139 0.000 1.043 52 S CA 0.490 58.792 58.200 0.171 0.000 1.245 52 S CB 0.040 63.325 63.200 0.141 0.000 1.187 52 S HN 0.745 nan 8.310 nan 0.000 0.673 53 Q N 3.064 122.959 119.800 0.159 0.000 2.296 53 Q HA 0.433 4.774 4.340 0.002 0.000 0.262 53 Q C -0.004 176.058 176.000 0.103 0.000 0.981 53 Q CA -0.191 55.691 55.803 0.132 0.000 0.905 53 Q CB 1.072 29.914 28.738 0.173 0.000 1.186 53 Q HN 0.615 nan 8.270 nan 0.000 0.399 54 S N 2.556 118.303 115.700 0.079 0.000 2.603 54 S HA 0.464 4.935 4.470 0.002 0.000 0.268 54 S C 0.064 174.691 174.600 0.046 0.000 1.317 54 S CA -0.735 57.502 58.200 0.062 0.000 1.012 54 S CB 0.874 64.109 63.200 0.058 0.000 0.926 54 S HN 0.435 nan 8.310 nan 0.000 0.539 55 I N 1.791 122.377 120.570 0.027 0.000 2.404 55 I HA 0.312 4.483 4.170 0.002 0.000 0.293 55 I C 0.705 176.830 176.117 0.013 0.000 0.992 55 I CA -0.465 60.840 61.300 0.008 0.000 1.149 55 I CB 1.394 39.376 38.000 -0.030 0.000 1.315 55 I HN 0.832 nan 8.210 nan 0.000 0.446 56 S N 4.040 119.748 115.700 0.015 0.000 2.546 56 S HA 0.295 4.766 4.470 0.002 0.000 0.290 56 S C 1.204 175.812 174.600 0.014 0.000 1.290 56 S CA 1.064 59.274 58.200 0.017 0.000 1.069 56 S CB 0.020 63.230 63.200 0.016 0.000 0.846 56 S HN 1.150 nan 8.310 nan 0.000 0.495 57 G N 3.830 112.642 108.800 0.020 0.000 2.175 57 G HA2 -0.183 3.778 3.960 0.002 0.000 0.244 57 G HA3 -0.183 3.778 3.960 0.002 0.000 0.244 57 G C 0.030 174.947 174.900 0.028 0.000 0.982 57 G CA 0.109 45.222 45.100 0.021 0.000 0.641 57 G HN 0.637 nan 8.290 nan 0.000 0.527 58 I N 1.472 122.062 120.570 0.033 0.000 2.437 58 I HA 0.399 4.570 4.170 0.002 0.000 0.298 58 I C -1.640 174.548 176.117 0.118 0.000 0.984 58 I CA -2.993 58.339 61.300 0.054 0.000 1.214 58 I CB 0.691 38.695 38.000 0.007 0.000 1.365 58 I HN -0.159 nan 8.210 nan 0.000 0.469 59 P HA 0.106 nan 4.420 nan 0.000 0.266 59 P C 0.681 178.081 177.300 0.167 0.000 1.193 59 P CA 0.130 63.335 63.100 0.176 0.000 0.770 59 P CB 0.554 32.380 31.700 0.212 0.000 0.836 60 S N 1.861 117.603 115.700 0.070 0.000 2.423 60 S HA -0.146 4.325 4.470 0.002 0.000 0.231 60 S C 1.587 176.189 174.600 0.003 0.000 1.014 60 S CA 0.894 59.121 58.200 0.044 0.000 0.965 60 S CB -0.461 62.747 63.200 0.013 0.000 0.785 60 S HN 0.583 nan 8.310 nan 0.000 0.495 61 R N 0.434 120.888 120.500 -0.076 0.000 2.303 61 R HA -0.017 4.324 4.340 0.002 0.000 0.225 61 R C -0.380 175.746 176.300 -0.291 0.000 1.114 61 R CA 0.719 56.691 56.100 -0.212 0.000 1.007 61 R CB -0.614 29.492 30.300 -0.324 0.000 0.861 61 R HN 0.244 nan 8.270 nan 0.000 0.471 62 F N 1.975 121.888 119.950 -0.061 0.000 2.410 62 F HA 0.286 4.814 4.527 0.001 0.000 0.348 62 F C 0.507 176.262 175.800 -0.074 0.000 1.106 62 F CA -0.173 57.780 58.000 -0.080 0.000 1.163 62 F CB 1.598 40.572 39.000 -0.044 0.000 1.129 62 F HN 0.104 nan 8.300 nan 0.000 0.516 63 S N 1.482 117.227 115.700 0.075 0.000 2.570 63 S HA 0.933 5.404 4.470 0.002 0.000 0.270 63 S C -0.760 173.822 174.600 -0.030 0.000 1.149 63 S CA -0.764 57.452 58.200 0.026 0.000 0.837 63 S CB 1.758 64.956 63.200 -0.004 0.000 1.124 63 S HN 0.940 nan 8.310 nan 0.000 0.465 64 G N 0.155 108.962 108.800 0.012 0.000 2.619 64 G HA2 0.801 4.762 3.960 0.002 0.000 0.296 64 G HA3 0.801 4.762 3.960 0.002 0.000 0.296 64 G C -0.830 174.134 174.900 0.107 0.000 1.334 64 G CA -0.344 44.772 45.100 0.026 0.000 0.934 64 G HN 1.742 nan 8.290 nan 0.000 0.476 65 S N -1.196 114.598 115.700 0.158 0.000 2.643 65 S HA 0.954 5.425 4.470 0.002 0.000 0.270 65 S C -0.103 174.613 174.600 0.193 0.000 1.166 65 S CA 0.163 58.452 58.200 0.148 0.000 0.815 65 S CB 1.575 64.812 63.200 0.063 0.000 1.139 65 S HN 2.736 nan 8.310 nan 0.000 0.472 66 G N -0.037 108.804 108.800 0.068 0.000 2.440 66 G HA2 0.468 4.429 3.960 0.002 0.000 0.684 66 G HA3 0.468 4.429 3.960 0.002 0.000 0.684 66 G C -0.572 174.148 174.900 -0.299 0.000 1.309 66 G CA 0.143 45.140 45.100 -0.173 0.000 0.931 66 G HN 2.418 nan 8.290 nan 0.000 0.612 67 S N -1.160 114.130 115.700 -0.685 0.000 2.611 67 S HA 0.963 5.434 4.470 0.002 0.000 0.268 67 S C 1.117 175.408 174.600 -0.515 0.000 1.156 67 S CA 0.702 58.656 58.200 -0.412 0.000 0.817 67 S CB 1.278 64.419 63.200 -0.099 0.000 1.122 67 S HN 3.081 nan 8.310 nan 0.000 0.466 68 G N 1.463 110.189 108.800 -0.122 0.000 3.274 68 G HA2 -0.353 3.608 3.960 0.002 0.000 0.313 68 G HA3 -0.353 3.608 3.960 0.002 0.000 0.313 68 G C 0.900 175.823 174.900 0.038 0.000 1.295 68 G CA 1.702 46.777 45.100 -0.041 0.000 1.004 68 G HN 2.286 nan 8.290 nan 0.000 0.614 69 T N -3.063 111.437 114.554 -0.090 0.000 2.986 69 T HA 0.384 4.735 4.350 0.002 0.000 0.264 69 T C 0.134 174.841 174.700 0.011 0.000 0.964 69 T CA 1.159 63.303 62.100 0.074 0.000 0.895 69 T CB 0.861 69.757 68.868 0.047 0.000 1.163 69 T HN 0.600 nan 8.240 nan 0.000 0.517 70 D N 0.627 120.840 120.400 -0.312 0.000 2.414 70 D HA 0.502 5.143 4.640 0.002 0.000 0.232 70 D C -1.427 174.608 176.300 -0.442 0.000 1.070 70 D CA -0.446 53.431 54.000 -0.206 0.000 0.839 70 D CB 0.772 41.493 40.800 -0.132 0.000 1.079 70 D HN 0.166 nan 8.370 nan 0.000 0.521 71 F N 0.730 120.755 119.950 0.126 0.000 2.593 71 F HA 0.509 5.037 4.527 0.001 0.000 0.320 71 F C 0.632 176.613 175.800 0.302 0.000 1.060 71 F CA -0.626 57.500 58.000 0.211 0.000 0.940 71 F CB 2.365 41.514 39.000 0.249 0.000 1.268 71 F HN -0.045 nan 8.300 nan 0.000 0.475 72 T N 2.249 117.074 114.554 0.452 0.000 2.916 72 T HA 0.587 4.938 4.350 0.002 0.000 0.305 72 T C -1.915 172.709 174.700 -0.126 0.000 1.119 72 T CA -0.522 61.692 62.100 0.189 0.000 1.008 72 T CB 2.083 70.982 68.868 0.051 0.000 1.129 72 T HN 0.485 nan 8.240 nan 0.000 0.480 73 L N 2.172 123.030 121.223 -0.607 0.000 2.325 73 L HA 0.780 5.121 4.340 0.002 0.000 0.281 73 L C -0.716 175.871 176.870 -0.471 0.000 1.004 73 L CA 0.022 54.319 54.840 -0.906 0.000 0.823 73 L CB 1.582 42.553 42.059 -1.814 0.000 1.236 73 L HN 0.587 nan 8.230 nan 0.000 0.415 74 S N 5.726 121.252 115.700 -0.290 0.000 2.501 74 S HA 0.720 5.191 4.470 0.002 0.000 0.301 74 S C -0.459 174.004 174.600 -0.229 0.000 1.096 74 S CA -0.406 57.661 58.200 -0.221 0.000 1.063 74 S CB 1.285 64.395 63.200 -0.150 0.000 1.042 74 S HN 0.537 nan 8.310 nan 0.000 0.494 75 I N 2.809 123.203 120.570 -0.294 0.000 2.466 75 I HA 0.284 4.455 4.170 0.002 0.000 0.279 75 I C -0.089 175.834 176.117 -0.323 0.000 1.033 75 I CA -0.328 60.707 61.300 -0.440 0.000 1.123 75 I CB 1.181 38.852 38.000 -0.548 0.000 1.237 75 I HN 0.587 nan 8.210 nan 0.000 0.460 76 N N 4.539 123.072 118.700 -0.278 0.000 2.402 76 N HA 0.086 4.827 4.740 0.002 0.000 0.259 76 N C -0.058 175.331 175.510 -0.202 0.000 1.167 76 N CA 0.250 53.183 53.050 -0.195 0.000 0.949 76 N CB 0.407 38.807 38.487 -0.146 0.000 1.212 76 N HN 0.660 nan 8.380 nan 0.000 0.493 77 S N 2.327 117.922 115.700 -0.176 0.000 3.772 77 S HA -0.147 4.324 4.470 0.002 0.000 0.595 77 S C -0.298 174.179 174.600 -0.205 0.000 0.670 77 S CA -0.399 57.708 58.200 -0.155 0.000 1.415 77 S CB -1.258 61.868 63.200 -0.124 0.000 0.866 77 S HN 0.383 nan 8.310 nan 0.000 0.842 78 V N 3.726 123.512 119.914 -0.213 0.000 2.788 78 V HA 0.285 4.405 4.120 0.002 0.000 0.307 78 V C 0.888 176.826 176.094 -0.260 0.000 1.069 78 V CA 0.514 62.647 62.300 -0.277 0.000 1.173 78 V CB 1.186 32.856 31.823 -0.254 0.000 0.925 78 V HN 0.790 nan 8.190 nan 0.000 0.492 79 E N 1.906 121.912 120.200 -0.323 0.000 2.281 79 E HA 0.424 4.775 4.350 0.002 0.000 0.262 79 E C 0.931 177.293 176.600 -0.397 0.000 0.933 79 E CA -0.319 55.932 56.400 -0.247 0.000 0.809 79 E CB 1.798 31.402 29.700 -0.160 0.000 1.242 79 E HN 0.638 nan 8.360 nan 0.000 0.418 80 T N 0.745 115.186 114.554 -0.188 0.000 2.746 80 T HA -0.190 4.161 4.350 0.002 0.000 0.267 80 T C 1.126 175.775 174.700 -0.084 0.000 1.039 80 T CA 1.797 63.858 62.100 -0.066 0.000 1.142 80 T CB -0.148 68.805 68.868 0.141 0.000 0.866 80 T HN 0.621 nan 8.240 nan 0.000 0.444 81 E N 1.090 121.258 120.200 -0.054 0.000 2.463 81 E HA -0.148 4.203 4.350 0.002 0.000 0.201 81 E C 0.821 177.424 176.600 0.006 0.000 1.045 81 E CA 0.984 57.390 56.400 0.011 0.000 0.872 81 E CB -0.140 29.578 29.700 0.031 0.000 0.797 81 E HN 0.377 nan 8.360 nan 0.000 0.538 82 D N 0.299 120.615 120.400 -0.140 0.000 2.349 82 D HA 0.038 4.679 4.640 0.002 0.000 0.215 82 D C -0.401 175.923 176.300 0.040 0.000 1.016 82 D CA 0.213 54.207 54.000 -0.009 0.000 0.870 82 D CB -0.105 40.618 40.800 -0.128 0.000 0.917 82 D HN 0.118 nan 8.370 nan 0.000 0.524 83 F N 0.978 121.024 119.950 0.159 0.000 2.467 83 F HA 0.490 5.018 4.527 0.002 0.000 0.362 83 F C 1.498 177.355 175.800 0.095 0.000 1.090 83 F CA -0.016 58.064 58.000 0.134 0.000 1.202 83 F CB 1.042 40.085 39.000 0.072 0.000 1.113 83 F HN -0.064 nan 8.300 nan 0.000 0.541 84 G N 2.682 111.660 108.800 0.296 0.000 2.404 84 G HA2 0.269 4.230 3.960 0.002 0.000 0.253 84 G HA3 0.269 4.230 3.960 0.002 0.000 0.253 84 G C -1.525 173.393 174.900 0.030 0.000 1.253 84 G CA -1.065 44.089 45.100 0.089 0.000 0.917 84 G HN 0.199 nan 8.290 nan 0.000 0.480 85 M N 0.118 119.627 119.600 -0.152 0.000 2.423 85 M HA 0.628 5.109 4.480 0.002 0.000 0.335 85 M C -1.445 174.531 176.300 -0.540 0.000 1.177 85 M CA -0.580 54.557 55.300 -0.272 0.000 1.038 85 M CB 1.190 33.594 32.600 -0.327 0.000 1.641 85 M HN 0.503 nan 8.290 nan 0.000 0.455 86 Y N 1.708 121.790 120.300 -0.364 0.000 2.361 86 Y HA 0.571 5.122 4.550 0.001 0.000 0.337 86 Y C -0.984 174.768 175.900 -0.246 0.000 0.965 86 Y CA -0.499 57.526 58.100 -0.124 0.000 1.091 86 Y CB 1.509 40.017 38.460 0.081 0.000 1.182 86 Y HN 0.441 nan 8.280 nan 0.000 0.450 87 F N 2.148 122.333 119.950 0.392 0.000 2.532 87 F HA 0.659 5.187 4.527 0.001 0.000 0.321 87 F C 0.008 175.934 175.800 0.211 0.000 1.089 87 F CA -1.280 56.887 58.000 0.278 0.000 0.926 87 F CB 1.259 40.362 39.000 0.171 0.000 1.168 87 F HN 0.521 nan 8.300 nan 0.000 0.459 88 c N 1.177 119.808 118.600 0.052 0.000 2.399 88 c HA 0.882 5.452 4.570 0.002 0.000 0.348 88 c C -0.658 173.327 174.090 -0.175 0.000 1.183 88 c CA -0.621 55.386 56.329 -0.537 0.000 2.023 88 c CB 1.442 43.238 42.510 -1.190 0.000 2.361 88 c HN 0.909 nan 8.230 nan 0.000 0.521 89 Q N 1.144 120.743 119.800 -0.334 0.000 2.320 89 Q HA 0.485 4.826 4.340 0.002 0.000 0.272 89 Q C -1.772 173.962 176.000 -0.444 0.000 1.023 89 Q CA -0.100 55.473 55.803 -0.383 0.000 0.855 89 Q CB 2.272 30.739 28.738 -0.450 0.000 1.367 89 Q HN 0.956 nan 8.270 nan 0.000 0.406 90 Q N 0.676 120.219 119.800 -0.427 0.000 2.312 90 Q HA 0.535 4.876 4.340 0.002 0.000 0.263 90 Q C -0.511 175.277 176.000 -0.354 0.000 0.995 90 Q CA -0.350 55.214 55.803 -0.398 0.000 0.853 90 Q CB 1.930 30.489 28.738 -0.297 0.000 1.300 90 Q HN 0.560 nan 8.270 nan 0.000 0.448 91 S N 0.940 116.436 115.700 -0.341 0.000 2.629 91 S HA 0.097 4.568 4.470 0.002 0.000 0.236 91 S C 0.860 175.435 174.600 -0.041 0.000 1.010 91 S CA 0.079 57.971 58.200 -0.512 0.000 0.981 91 S CB -0.174 62.707 63.200 -0.532 0.000 0.919 91 S HN 0.686 nan 8.310 nan 0.000 0.514 92 N N 2.245 120.945 118.700 -0.001 0.000 2.120 92 N HA -0.016 4.725 4.740 0.002 0.000 0.188 92 N C -0.210 175.388 175.510 0.146 0.000 1.024 92 N CA 1.227 54.324 53.050 0.078 0.000 0.852 92 N CB 0.120 38.630 38.487 0.037 0.000 1.003 92 N HN 0.377 nan 8.380 nan 0.000 0.424 93 S N -1.301 114.499 115.700 0.167 0.000 2.541 93 S HA 0.217 4.688 4.470 0.002 0.000 0.280 93 S C -1.621 173.138 174.600 0.266 0.000 1.112 93 S CA -0.834 57.484 58.200 0.196 0.000 0.925 93 S CB 1.334 64.595 63.200 0.101 0.000 1.067 93 S HN 0.258 nan 8.310 nan 0.000 0.479 94 W N 5.457 126.802 121.300 0.075 0.000 2.315 94 W HA 0.370 5.031 4.660 0.002 0.000 0.316 94 W C -2.478 174.027 176.519 -0.025 0.000 1.211 94 W CA -1.677 55.652 57.345 -0.027 0.000 1.201 94 W CB 0.657 30.056 29.460 -0.102 0.000 1.184 94 W HN 0.450 nan 8.180 nan 0.000 0.544 95 P HA 0.119 nan 4.420 nan 0.000 0.278 95 P C -1.041 175.817 177.300 -0.737 0.000 1.238 95 P CA -0.070 62.007 63.100 -1.704 0.000 0.794 95 P CB 0.953 31.837 31.700 -1.361 0.000 0.955 96 Y N 0.859 120.694 120.300 -0.774 0.000 2.578 96 Y HA 0.252 4.803 4.550 0.001 0.000 0.339 96 Y C 1.583 177.204 175.900 -0.465 0.000 1.231 96 Y CA -0.169 57.679 58.100 -0.420 0.000 1.461 96 Y CB -0.230 38.048 38.460 -0.302 0.000 1.323 96 Y HN 0.384 nan 8.280 nan 0.000 0.590 97 T N -0.081 114.315 114.554 -0.264 0.000 2.903 97 T HA 0.770 5.121 4.350 0.002 0.000 0.299 97 T C -1.024 173.461 174.700 -0.359 0.000 1.093 97 T CA -0.907 61.041 62.100 -0.255 0.000 1.002 97 T CB 1.397 70.177 68.868 -0.146 0.000 1.127 97 T HN 0.190 nan 8.240 nan 0.000 0.488 98 F N 0.257 120.143 119.950 -0.107 0.000 2.523 98 F HA 0.730 5.257 4.527 0.001 0.000 0.329 98 F C 1.177 176.952 175.800 -0.042 0.000 1.061 98 F CA -0.522 57.421 58.000 -0.096 0.000 0.967 98 F CB 1.749 40.653 39.000 -0.161 0.000 1.218 98 F HN 1.008 nan 8.300 nan 0.000 0.480 99 G N -0.142 108.796 108.800 0.231 0.000 2.504 99 G HA2 0.403 4.364 3.960 0.002 0.000 0.288 99 G HA3 0.403 4.364 3.960 0.002 0.000 0.288 99 G C 0.926 175.991 174.900 0.275 0.000 1.182 99 G CA -0.324 44.880 45.100 0.174 0.000 0.894 99 G HN 0.925 nan 8.290 nan 0.000 0.521 100 G N -0.952 107.969 108.800 0.202 0.000 2.498 100 G HA2 0.409 4.370 3.960 0.002 0.000 0.219 100 G HA3 0.409 4.370 3.960 0.002 0.000 0.219 100 G C 1.071 176.149 174.900 0.296 0.000 1.119 100 G CA 1.064 46.291 45.100 0.213 0.000 0.766 100 G HN 2.038 nan 8.290 nan 0.000 0.552 101 G N -2.174 106.778 108.800 0.254 0.000 2.719 101 G HA2 0.138 4.099 3.960 0.002 0.000 0.686 101 G HA3 0.138 4.099 3.960 0.002 0.000 0.686 101 G C -0.540 174.334 174.900 -0.044 0.000 1.201 101 G CA -0.329 44.736 45.100 -0.058 0.000 0.768 101 G HN 0.623 nan 8.290 nan 0.000 0.629 102 T N 1.982 116.496 114.554 -0.067 0.000 2.812 102 T HA 0.553 4.904 4.350 0.002 0.000 0.282 102 T C 0.247 174.966 174.700 0.032 0.000 0.990 102 T CA -0.564 61.555 62.100 0.032 0.000 0.960 102 T CB 1.661 70.590 68.868 0.103 0.000 0.948 102 T HN 0.713 nan 8.240 nan 0.000 0.438 103 K N 3.145 123.568 120.400 0.037 0.000 2.227 103 K HA 0.516 4.837 4.320 0.002 0.000 0.280 103 K C -1.031 175.641 176.600 0.119 0.000 1.041 103 K CA -0.777 55.548 56.287 0.064 0.000 0.905 103 K CB 0.592 33.111 32.500 0.031 0.000 1.068 103 K HN 0.316 nan 8.250 nan 0.000 0.470 104 L N 4.411 125.763 121.223 0.214 0.000 2.280 104 L HA 0.355 4.696 4.340 0.002 0.000 0.287 104 L C -1.055 176.004 176.870 0.314 0.000 1.023 104 L CA 0.232 55.229 54.840 0.262 0.000 0.819 104 L CB 1.150 43.406 42.059 0.328 0.000 1.212 104 L HN 0.711 nan 8.230 nan 0.000 0.420 105 E N 3.907 124.191 120.200 0.139 0.000 2.299 105 E HA 0.395 4.746 4.350 0.002 0.000 0.265 105 E C -0.849 175.512 176.600 -0.398 0.000 0.911 105 E CA -1.058 55.245 56.400 -0.162 0.000 0.789 105 E CB 2.867 32.490 29.700 -0.129 0.000 1.246 105 E HN 0.598 nan 8.360 nan 0.000 0.427 106 I N 2.154 122.139 120.570 -0.975 0.000 2.588 106 I HA 0.027 4.198 4.170 0.002 0.000 0.283 106 I C 0.351 176.321 176.117 -0.245 0.000 1.119 106 I CA -0.072 60.794 61.300 -0.723 0.000 1.419 106 I CB 0.394 37.946 38.000 -0.747 0.000 1.394 106 I HN 0.400 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.350 120.400 -0.084 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 107 K CB 0.000 32.500 32.500 0.000 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543