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 1ic4_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 0.000 176.272 176.300 -0.046 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.066 0.000 0.868 1 D CB 0.000 40.746 40.800 -0.090 0.000 0.688 2 I N 1.199 121.737 120.570 -0.053 0.000 2.379 2 I HA 0.238 4.409 4.170 0.001 0.000 0.290 2 I C 0.426 176.518 176.117 -0.042 0.000 1.063 2 I CA -0.690 60.586 61.300 -0.040 0.000 1.351 2 I CB 1.018 38.992 38.000 -0.043 0.000 1.410 2 I HN 0.098 nan 8.210 nan 0.000 0.505 3 V N 8.532 128.433 119.914 -0.022 0.000 2.472 3 V HA 0.479 4.600 4.120 0.001 0.000 0.290 3 V C -0.813 175.278 176.094 -0.005 0.000 1.037 3 V CA -0.500 61.792 62.300 -0.013 0.000 0.908 3 V CB 1.666 33.487 31.823 -0.002 0.000 0.985 3 V HN 0.478 nan 8.190 nan 0.000 0.454 4 L N 5.664 126.884 121.223 -0.005 0.000 2.305 4 L HA 0.664 5.005 4.340 0.001 0.000 0.284 4 L C 0.252 177.142 176.870 0.034 0.000 1.013 4 L CA 0.310 55.149 54.840 -0.002 0.000 0.819 4 L CB 1.752 43.784 42.059 -0.046 0.000 1.227 4 L HN 0.875 nan 8.230 nan 0.000 0.417 5 T N 3.623 118.207 114.554 0.050 0.000 2.797 5 T HA 0.582 4.933 4.350 0.001 0.000 0.279 5 T C -0.329 174.426 174.700 0.092 0.000 0.991 5 T CA -0.578 61.563 62.100 0.068 0.000 0.979 5 T CB 1.460 70.363 68.868 0.060 0.000 0.943 5 T HN 0.428 nan 8.240 nan 0.000 0.444 6 Q N 1.564 121.429 119.800 0.109 0.000 2.309 6 Q HA 0.719 5.059 4.340 0.001 0.000 0.264 6 Q C -0.381 175.692 176.000 0.122 0.000 1.008 6 Q CA -0.811 55.078 55.803 0.143 0.000 0.853 6 Q CB 2.037 30.881 28.738 0.176 0.000 1.314 6 Q HN 0.821 nan 8.270 nan 0.000 0.448 7 S N 0.650 116.428 115.700 0.131 0.000 2.685 7 S HA 0.722 5.193 4.470 0.001 0.000 0.282 7 S C -2.756 171.900 174.600 0.093 0.000 1.159 7 S CA -1.470 56.788 58.200 0.097 0.000 0.833 7 S CB 1.407 64.652 63.200 0.075 0.000 1.151 7 S HN 0.400 nan 8.310 nan 0.000 0.485 8 P HA 0.091 nan 4.420 nan 0.000 0.271 8 P C 0.790 178.127 177.300 0.063 0.000 1.212 8 P CA 0.395 63.528 63.100 0.055 0.000 0.788 8 P CB 0.082 31.806 31.700 0.039 0.000 0.865 9 A N 0.761 123.613 122.820 0.053 0.000 2.014 9 A HA 0.067 4.388 4.320 0.001 0.000 0.218 9 A C 0.908 178.518 177.584 0.044 0.000 1.163 9 A CA 1.380 53.448 52.037 0.051 0.000 0.652 9 A CB -0.527 18.500 19.000 0.045 0.000 0.808 9 A HN 0.629 nan 8.150 nan 0.000 0.449 10 T N -0.647 113.931 114.554 0.040 0.000 2.956 10 T HA 0.568 4.919 4.350 0.001 0.000 0.312 10 T C -1.402 173.321 174.700 0.038 0.000 1.151 10 T CA -0.323 61.799 62.100 0.037 0.000 1.024 10 T CB 1.589 70.471 68.868 0.024 0.000 1.140 10 T HN 0.199 nan 8.240 nan 0.000 0.473 11 L N 3.076 124.327 121.223 0.047 0.000 2.516 11 L HA 0.582 4.923 4.340 0.001 0.000 0.267 11 L C -0.683 176.220 176.870 0.054 0.000 0.957 11 L CA -0.552 54.314 54.840 0.044 0.000 0.860 11 L CB 1.758 43.843 42.059 0.042 0.000 1.265 11 L HN 0.831 nan 8.230 nan 0.000 0.403 12 S N 3.438 119.157 115.700 0.031 0.000 2.525 12 S HA 0.808 5.278 4.470 0.001 0.000 0.290 12 S C -0.666 173.961 174.600 0.045 0.000 1.152 12 S CA -0.731 57.481 58.200 0.019 0.000 1.072 12 S CB 2.558 65.745 63.200 -0.022 0.000 1.027 12 S HN 0.385 nan 8.310 nan 0.000 0.500 13 V N 2.065 122.030 119.914 0.084 0.000 2.932 13 V HA 0.622 4.743 4.120 0.001 0.000 0.307 13 V C -0.299 175.884 176.094 0.147 0.000 1.147 13 V CA -0.530 61.839 62.300 0.116 0.000 0.951 13 V CB 2.580 34.494 31.823 0.153 0.000 1.031 13 V HN 1.230 nan 8.190 nan 0.000 0.426 14 T N 4.412 119.021 114.554 0.092 0.000 2.856 14 T HA 0.577 4.928 4.350 0.001 0.000 0.292 14 T C -2.683 172.091 174.700 0.125 0.000 0.980 14 T CA -1.745 60.413 62.100 0.097 0.000 1.091 14 T CB 1.284 70.180 68.868 0.045 0.000 0.936 14 T HN 0.466 nan 8.240 nan 0.000 0.503 15 P HA 0.235 nan 4.420 nan 0.000 0.263 15 P C 1.196 178.515 177.300 0.032 0.000 1.175 15 P CA 1.104 64.269 63.100 0.108 0.000 0.761 15 P CB 0.117 31.891 31.700 0.123 0.000 0.794 16 G N 1.367 110.157 108.800 -0.017 0.000 2.213 16 G HA2 -0.188 3.773 3.960 0.001 0.000 0.226 16 G HA3 -0.188 3.773 3.960 0.001 0.000 0.226 16 G C 0.331 175.207 174.900 -0.040 0.000 0.992 16 G CA -0.410 44.670 45.100 -0.034 0.000 0.632 16 G HN 0.554 nan 8.290 nan 0.000 0.511 17 N N 0.525 119.207 118.700 -0.030 0.000 2.413 17 N HA 0.616 5.357 4.740 0.001 0.000 0.266 17 N C -0.102 175.366 175.510 -0.070 0.000 1.238 17 N CA 0.169 53.196 53.050 -0.038 0.000 0.972 17 N CB 1.030 39.507 38.487 -0.017 0.000 1.210 17 N HN 0.190 nan 8.380 nan 0.000 0.547 18 S N -0.256 115.399 115.700 -0.075 0.000 2.549 18 S HA 0.704 5.174 4.470 0.001 0.000 0.297 18 S C -0.170 174.372 174.600 -0.097 0.000 1.115 18 S CA -0.746 57.393 58.200 -0.103 0.000 1.059 18 S CB 1.185 64.330 63.200 -0.092 0.000 1.046 18 S HN 0.399 nan 8.310 nan 0.000 0.506 19 V N -0.250 119.586 119.914 -0.130 0.000 3.147 19 V HA 0.993 5.114 4.120 0.001 0.000 0.306 19 V C -0.718 175.287 176.094 -0.149 0.000 1.209 19 V CA -0.985 61.245 62.300 -0.117 0.000 1.023 19 V CB 1.652 33.405 31.823 -0.117 0.000 1.059 19 V HN 0.902 nan 8.190 nan 0.000 0.435 20 S N 2.416 118.043 115.700 -0.122 0.000 2.548 20 S HA 0.840 5.310 4.470 0.001 0.000 0.276 20 S C -1.187 173.346 174.600 -0.113 0.000 1.129 20 S CA -0.787 57.328 58.200 -0.142 0.000 0.931 20 S CB 1.587 64.723 63.200 -0.107 0.000 1.068 20 S HN 1.023 nan 8.310 nan 0.000 0.480 21 L N 2.372 123.498 121.223 -0.161 0.000 2.346 21 L HA 0.660 5.001 4.340 0.001 0.000 0.274 21 L C 0.151 177.078 176.870 0.094 0.000 1.007 21 L CA -0.849 53.959 54.840 -0.053 0.000 0.818 21 L CB 2.076 44.079 42.059 -0.094 0.000 1.284 21 L HN 0.638 nan 8.230 nan 0.000 0.424 22 S N 0.555 116.374 115.700 0.198 0.000 2.654 22 S HA 0.550 5.021 4.470 0.001 0.000 0.283 22 S C -0.792 174.056 174.600 0.413 0.000 1.180 22 S CA -0.522 57.854 58.200 0.293 0.000 1.021 22 S CB 1.805 65.107 63.200 0.170 0.000 1.018 22 S HN 0.730 nan 8.310 nan 0.000 0.532 23 c N 3.514 122.352 118.600 0.397 0.000 2.599 23 c HA 0.607 5.178 4.570 0.001 0.000 0.354 23 c C -0.577 173.659 174.090 0.243 0.000 1.092 23 c CA -0.673 55.797 56.329 0.236 0.000 1.280 23 c CB 0.127 42.631 42.510 -0.010 0.000 1.829 23 c HN 1.007 nan 8.230 nan 0.000 0.454 24 R N 4.523 125.120 120.500 0.162 0.000 2.460 24 R HA 0.785 5.126 4.340 0.001 0.000 0.303 24 R C -0.396 175.975 176.300 0.117 0.000 0.968 24 R CA -0.080 56.108 56.100 0.147 0.000 0.889 24 R CB 1.670 32.025 30.300 0.092 0.000 1.123 24 R HN 0.904 nan 8.270 nan 0.000 0.455 25 A N 2.004 124.907 122.820 0.138 0.000 2.312 25 A HA 0.272 4.593 4.320 0.001 0.000 0.326 25 A C 0.940 178.559 177.584 0.058 0.000 1.172 25 A CA -0.412 51.673 52.037 0.081 0.000 0.821 25 A CB 1.308 20.362 19.000 0.090 0.000 1.166 25 A HN 0.955 nan 8.150 nan 0.000 0.493 26 S N 1.096 116.815 115.700 0.031 0.000 2.447 26 S HA -0.050 4.420 4.470 0.001 0.000 0.233 26 S C 0.685 175.300 174.600 0.025 0.000 1.006 26 S CA 1.248 59.462 58.200 0.024 0.000 0.957 26 S CB -0.140 63.067 63.200 0.012 0.000 0.773 26 S HN 0.769 nan 8.310 nan 0.000 0.507 27 Q N 0.100 119.918 119.800 0.030 0.000 2.456 27 Q HA 0.489 4.830 4.340 0.001 0.000 0.283 27 Q C -1.252 174.778 176.000 0.051 0.000 1.084 27 Q CA -0.588 55.234 55.803 0.032 0.000 0.801 27 Q CB 2.328 31.079 28.738 0.022 0.000 1.434 27 Q HN 0.252 nan 8.270 nan 0.000 0.419 28 S N 1.124 116.856 115.700 0.052 0.000 2.537 28 S HA 0.171 4.642 4.470 0.001 0.000 0.286 28 S C 0.534 175.181 174.600 0.078 0.000 1.299 28 S CA 0.042 58.286 58.200 0.072 0.000 1.067 28 S CB -0.125 63.106 63.200 0.052 0.000 0.864 28 S HN 0.493 nan 8.310 nan 0.000 0.494 29 I N 2.156 122.796 120.570 0.116 0.000 3.994 29 I HA 0.500 4.670 4.170 0.001 0.000 0.323 29 I C 0.914 177.093 176.117 0.104 0.000 1.501 29 I CA -0.220 61.123 61.300 0.073 0.000 1.112 29 I CB -0.348 37.650 38.000 -0.004 0.000 1.254 29 I HN 0.835 nan 8.210 nan 0.000 0.495 30 G N 4.075 112.965 108.800 0.150 0.000 2.557 30 G HA2 -0.425 3.536 3.960 0.001 0.000 0.292 30 G HA3 -0.425 3.536 3.960 0.001 0.000 0.292 30 G C 0.512 175.556 174.900 0.241 0.000 1.162 30 G CA 0.838 46.027 45.100 0.147 0.000 0.964 30 G HN 0.729 nan 8.290 nan 0.000 0.541 31 N N 1.490 120.305 118.700 0.193 0.000 2.187 31 N HA 0.094 4.835 4.740 0.001 0.000 0.212 31 N C 0.269 175.849 175.510 0.116 0.000 1.152 31 N CA 0.368 53.557 53.050 0.232 0.000 0.872 31 N CB -0.207 38.399 38.487 0.199 0.000 1.025 31 N HN 0.490 nan 8.380 nan 0.000 0.514 32 N N 1.443 120.142 118.700 -0.001 0.000 3.303 32 N HA 0.062 4.803 4.740 0.001 0.000 0.304 32 N C -0.981 174.144 175.510 -0.642 0.000 1.302 32 N CA -0.002 52.953 53.050 -0.157 0.000 1.213 32 N CB 0.498 38.992 38.487 0.013 0.000 1.481 32 N HN 0.268 nan 8.380 nan 0.000 0.546 33 L N 2.042 122.715 121.223 -0.917 0.000 2.409 33 L HA 0.416 4.757 4.340 0.001 0.000 0.272 33 L C -1.056 175.147 176.870 -1.113 0.000 0.980 33 L CA -0.394 53.746 54.840 -1.167 0.000 0.826 33 L CB 1.512 42.635 42.059 -1.561 0.000 1.268 33 L HN 0.297 nan 8.230 nan 0.000 0.407 34 H N 2.725 121.475 119.070 -0.535 0.000 2.771 34 H HA 0.500 5.057 4.556 0.001 0.000 0.367 34 H C -1.503 173.575 175.328 -0.418 0.000 1.172 34 H CA -0.464 55.334 56.048 -0.416 0.000 1.186 34 H CB 1.556 31.055 29.762 -0.439 0.000 1.790 34 H HN 0.585 nan 8.280 nan 0.000 0.556 35 W N 0.433 121.641 121.300 -0.155 0.000 2.915 35 W HA 0.472 5.132 4.660 0.001 0.000 0.337 35 W C -1.173 175.195 176.519 -0.251 0.000 1.102 35 W CA -0.488 56.825 57.345 -0.054 0.000 1.224 35 W CB 1.247 30.728 29.460 0.035 0.000 1.416 35 W HN 0.367 nan 8.180 nan 0.000 0.503 36 Y N 0.958 121.508 120.300 0.417 0.000 2.545 36 Y HA 0.420 4.971 4.550 0.001 0.000 0.348 36 Y C -0.158 175.852 175.900 0.184 0.000 1.002 36 Y CA -1.354 56.901 58.100 0.258 0.000 1.039 36 Y CB 2.425 41.048 38.460 0.271 0.000 1.271 36 Y HN 0.339 nan 8.280 nan 0.000 0.467 37 Q N 2.378 122.268 119.800 0.150 0.000 2.337 37 Q HA 0.484 4.825 4.340 0.001 0.000 0.266 37 Q C -1.674 174.278 176.000 -0.080 0.000 1.023 37 Q CA -0.901 54.757 55.803 -0.242 0.000 0.829 37 Q CB 2.130 30.655 28.738 -0.355 0.000 1.306 37 Q HN 0.799 nan 8.270 nan 0.000 0.449 38 Q N 3.215 122.921 119.800 -0.156 0.000 2.337 38 Q HA 0.351 4.692 4.340 0.001 0.000 0.260 38 Q C -1.605 174.334 176.000 -0.100 0.000 0.982 38 Q CA -0.524 55.252 55.803 -0.044 0.000 0.734 38 Q CB 1.575 30.376 28.738 0.106 0.000 1.272 38 Q HN 0.545 nan 8.270 nan 0.000 0.461 39 K N 0.769 121.122 120.400 -0.079 0.000 2.102 39 K HA 0.383 4.704 4.320 0.001 0.000 0.244 39 K C -0.370 176.169 176.600 -0.101 0.000 1.021 39 K CA -0.181 56.065 56.287 -0.068 0.000 0.913 39 K CB 1.328 33.809 32.500 -0.032 0.000 1.062 39 K HN 0.438 nan 8.250 nan 0.000 0.485 40 S N 1.633 117.240 115.700 -0.156 0.000 2.549 40 S HA 0.053 4.524 4.470 0.001 0.000 0.279 40 S C -0.662 173.703 174.600 -0.392 0.000 1.321 40 S CA 0.044 58.001 58.200 -0.406 0.000 1.054 40 S CB -0.085 62.777 63.200 -0.563 0.000 0.899 40 S HN 0.750 nan 8.310 nan 0.000 0.497 41 H N -0.092 118.983 119.070 0.010 0.000 2.936 41 H HA -0.123 4.434 4.556 0.001 0.000 0.276 41 H C -0.193 175.136 175.328 0.002 0.000 1.216 41 H CA 1.154 57.205 56.048 0.005 0.000 1.132 41 H CB -1.650 28.116 29.762 0.006 0.000 1.303 41 H HN 0.557 nan 8.280 nan 0.000 0.370 42 E N -0.578 119.637 120.200 0.025 0.000 2.416 42 E HA 0.580 4.931 4.350 0.001 0.000 0.273 42 E C -0.453 176.144 176.600 -0.004 0.000 0.935 42 E CA -0.606 55.804 56.400 0.017 0.000 0.784 42 E CB 1.555 31.260 29.700 0.007 0.000 1.301 42 E HN 0.155 nan 8.360 nan 0.000 0.454 43 S N 2.194 117.893 115.700 -0.000 0.000 2.580 43 S HA 0.331 4.802 4.470 0.001 0.000 0.274 43 S C -2.304 172.295 174.600 -0.003 0.000 1.329 43 S CA -1.062 57.130 58.200 -0.013 0.000 1.036 43 S CB 0.259 63.458 63.200 -0.002 0.000 0.919 43 S HN 0.299 nan 8.310 nan 0.000 0.515 44 P HA 0.149 nan 4.420 nan 0.000 0.267 44 P C -0.518 176.859 177.300 0.127 0.000 1.200 44 P CA -0.088 63.029 63.100 0.029 0.000 0.772 44 P CB 0.398 32.019 31.700 -0.132 0.000 0.855 45 R N 2.603 123.222 120.500 0.199 0.000 2.476 45 R HA 0.388 4.729 4.340 0.001 0.000 0.305 45 R C -1.006 175.397 176.300 0.173 0.000 0.965 45 R CA -1.094 55.095 56.100 0.148 0.000 0.867 45 R CB 0.648 30.969 30.300 0.035 0.000 1.176 45 R HN 0.315 nan 8.270 nan 0.000 0.447 46 L N 6.133 127.412 121.223 0.093 0.000 2.500 46 L HA 0.091 4.432 4.340 0.001 0.000 0.272 46 L C 0.067 176.833 176.870 -0.174 0.000 1.149 46 L CA 0.683 55.399 54.840 -0.208 0.000 0.897 46 L CB 0.576 42.516 42.059 -0.200 0.000 1.178 46 L HN 0.842 nan 8.230 nan 0.000 0.473 47 L N 5.242 126.347 121.223 -0.197 0.000 2.262 47 L HA 0.252 4.593 4.340 0.001 0.000 0.197 47 L C 0.123 176.945 176.870 -0.079 0.000 1.073 47 L CA 0.118 54.860 54.840 -0.164 0.000 0.800 47 L CB 0.018 41.950 42.059 -0.212 0.000 0.987 47 L HN 0.429 nan 8.230 nan 0.000 0.470 48 I N 0.970 121.537 120.570 -0.005 0.000 2.545 48 I HA 0.258 4.428 4.170 0.001 0.000 0.292 48 I C -0.429 175.725 176.117 0.063 0.000 1.040 48 I CA -0.494 60.854 61.300 0.079 0.000 1.068 48 I CB 1.832 39.954 38.000 0.203 0.000 1.251 48 I HN 0.178 nan 8.210 nan 0.000 0.424 49 K N 4.424 124.861 120.400 0.061 0.000 2.259 49 K HA 0.538 4.859 4.320 0.001 0.000 0.249 49 K C -1.194 175.530 176.600 0.208 0.000 0.942 49 K CA -0.541 55.772 56.287 0.044 0.000 0.816 49 K CB 1.386 33.786 32.500 -0.167 0.000 1.155 49 K HN 0.342 nan 8.250 nan 0.000 0.428 50 Y N 1.378 121.864 120.300 0.309 0.000 3.234 50 Y HA -0.322 4.228 4.550 0.001 0.000 0.207 50 Y C 1.007 176.968 175.900 0.102 0.000 1.316 50 Y CA 1.047 59.230 58.100 0.139 0.000 1.309 50 Y CB -2.373 36.156 38.460 0.115 0.000 1.408 50 Y HN 1.093 nan 8.280 nan 0.000 0.544 51 A N -1.637 121.285 122.820 0.170 0.000 2.617 51 A HA -0.375 3.946 4.320 0.001 0.000 0.236 51 A C 1.602 179.361 177.584 0.291 0.000 0.551 51 A CA 2.745 54.941 52.037 0.265 0.000 1.144 51 A CB -2.013 17.208 19.000 0.369 0.000 1.384 51 A HN 1.695 nan 8.150 nan 0.000 0.694 52 S N -1.389 114.448 115.700 0.229 0.000 2.993 52 S HA 0.395 4.866 4.470 0.001 0.000 0.257 52 S C -0.045 174.638 174.600 0.139 0.000 0.997 52 S CA 0.347 58.650 58.200 0.172 0.000 1.191 52 S CB 0.087 63.374 63.200 0.144 0.000 1.143 52 S HN 0.721 nan 8.310 nan 0.000 0.655 53 Q N 2.251 122.147 119.800 0.160 0.000 2.314 53 Q HA 0.474 4.815 4.340 0.001 0.000 0.257 53 Q C -0.486 175.572 176.000 0.098 0.000 0.975 53 Q CA -0.200 55.681 55.803 0.129 0.000 0.933 53 Q CB 1.093 29.928 28.738 0.162 0.000 1.195 53 Q HN 0.247 nan 8.270 nan 0.000 0.426 54 S N 2.421 118.166 115.700 0.075 0.000 2.563 54 S HA 0.157 4.628 4.470 0.001 0.000 0.284 54 S C 0.113 174.740 174.600 0.043 0.000 1.331 54 S CA 0.092 58.327 58.200 0.058 0.000 1.047 54 S CB 0.297 63.527 63.200 0.050 0.000 0.859 54 S HN 0.403 nan 8.310 nan 0.000 0.514 55 I N 1.865 122.453 120.570 0.030 0.000 2.447 55 I HA 0.188 4.359 4.170 0.001 0.000 0.287 55 I C 0.318 176.445 176.117 0.016 0.000 1.023 55 I CA -0.451 60.857 61.300 0.013 0.000 1.083 55 I CB 1.932 39.924 38.000 -0.014 0.000 1.245 55 I HN 0.504 nan 8.210 nan 0.000 0.434 56 S N 4.080 119.790 115.700 0.017 0.000 2.573 56 S HA 0.157 4.628 4.470 0.001 0.000 0.297 56 S C 1.238 175.847 174.600 0.015 0.000 1.280 56 S CA 1.396 59.606 58.200 0.018 0.000 1.061 56 S CB 0.156 63.364 63.200 0.015 0.000 0.812 56 S HN 1.143 nan 8.310 nan 0.000 0.500 57 G N 2.927 111.740 108.800 0.021 0.000 2.179 57 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 57 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 57 G C 0.106 175.021 174.900 0.025 0.000 0.977 57 G CA 0.302 45.414 45.100 0.021 0.000 0.641 57 G HN 1.241 nan 8.290 nan 0.000 0.533 58 I N -0.637 119.952 120.570 0.032 0.000 2.530 58 I HA 0.764 4.934 4.170 0.001 0.000 0.297 58 I C -2.305 173.880 176.117 0.113 0.000 1.011 58 I CA -3.078 58.250 61.300 0.047 0.000 1.107 58 I CB 0.847 38.834 38.000 -0.022 0.000 1.285 58 I HN -0.115 nan 8.210 nan 0.000 0.436 59 P HA 0.075 nan 4.420 nan 0.000 0.264 59 P C 0.796 178.205 177.300 0.182 0.000 1.179 59 P CA 0.243 63.456 63.100 0.188 0.000 0.763 59 P CB 0.444 32.297 31.700 0.254 0.000 0.806 60 S N 2.748 118.495 115.700 0.077 0.000 2.555 60 S HA -0.126 4.345 4.470 0.001 0.000 0.230 60 S C 1.440 176.039 174.600 -0.001 0.000 0.978 60 S CA 0.200 58.430 58.200 0.049 0.000 0.934 60 S CB -0.544 62.668 63.200 0.020 0.000 0.766 60 S HN 0.570 nan 8.310 nan 0.000 0.533 61 R N 0.199 120.647 120.500 -0.085 0.000 2.237 61 R HA 0.107 4.447 4.340 0.001 0.000 0.219 61 R C -0.316 175.787 176.300 -0.329 0.000 1.080 61 R CA 0.372 56.330 56.100 -0.237 0.000 0.995 61 R CB -0.617 29.471 30.300 -0.353 0.000 0.875 61 R HN 0.398 nan 8.270 nan 0.000 0.462 62 F N 2.123 122.027 119.950 -0.077 0.000 2.396 62 F HA 0.250 4.777 4.527 0.001 0.000 0.343 62 F C 0.606 176.350 175.800 -0.094 0.000 1.104 62 F CA -0.071 57.865 58.000 -0.107 0.000 1.161 62 F CB 1.504 40.458 39.000 -0.077 0.000 1.146 62 F HN 0.102 nan 8.300 nan 0.000 0.522 63 S N 1.338 117.057 115.700 0.031 0.000 2.550 63 S HA 0.892 5.363 4.470 0.001 0.000 0.270 63 S C -0.804 173.769 174.600 -0.046 0.000 1.145 63 S CA -0.769 57.435 58.200 0.007 0.000 0.852 63 S CB 1.637 64.835 63.200 -0.004 0.000 1.119 63 S HN 0.956 nan 8.310 nan 0.000 0.465 64 G N 0.282 109.091 108.800 0.015 0.000 2.605 64 G HA2 0.819 4.780 3.960 0.001 0.000 0.296 64 G HA3 0.819 4.780 3.960 0.001 0.000 0.296 64 G C -0.773 174.201 174.900 0.124 0.000 1.304 64 G CA -0.420 44.711 45.100 0.051 0.000 0.941 64 G HN 1.736 nan 8.290 nan 0.000 0.475 65 S N -1.469 114.337 115.700 0.176 0.000 2.656 65 S HA 0.958 5.429 4.470 0.001 0.000 0.273 65 S C -0.079 174.638 174.600 0.195 0.000 1.168 65 S CA 0.054 58.346 58.200 0.154 0.000 0.817 65 S CB 1.622 64.862 63.200 0.066 0.000 1.146 65 S HN 2.673 nan 8.310 nan 0.000 0.475 66 G N -0.074 108.771 108.800 0.074 0.000 2.371 66 G HA2 0.480 4.441 3.960 0.001 0.000 0.663 66 G HA3 0.480 4.441 3.960 0.001 0.000 0.663 66 G C -0.644 174.131 174.900 -0.208 0.000 1.311 66 G CA 0.169 45.160 45.100 -0.181 0.000 0.985 66 G HN 2.464 nan 8.290 nan 0.000 0.566 67 S N -1.733 113.637 115.700 -0.550 0.000 2.611 67 S HA 0.906 5.377 4.470 0.001 0.000 0.270 67 S C 0.915 175.333 174.600 -0.303 0.000 1.131 67 S CA 0.737 58.806 58.200 -0.219 0.000 0.826 67 S CB 1.189 64.400 63.200 0.017 0.000 1.095 67 S HN 3.139 nan 8.310 nan 0.000 0.461 68 G N 1.165 109.983 108.800 0.030 0.000 4.269 68 G HA2 -0.272 3.689 3.960 0.001 0.000 0.290 68 G HA3 -0.272 3.689 3.960 0.001 0.000 0.290 68 G C 0.706 175.672 174.900 0.111 0.000 1.570 68 G CA 1.023 46.144 45.100 0.035 0.000 1.072 68 G HN 1.706 nan 8.290 nan 0.000 0.681 69 T N 0.949 115.474 114.554 -0.048 0.000 2.993 69 T HA 0.317 4.668 4.350 0.001 0.000 0.260 69 T C -0.724 173.928 174.700 -0.080 0.000 0.939 69 T CA 0.724 62.853 62.100 0.048 0.000 0.886 69 T CB 0.304 69.180 68.868 0.013 0.000 1.209 69 T HN 0.446 nan 8.240 nan 0.000 0.518 70 D N 1.184 121.319 120.400 -0.442 0.000 2.425 70 D HA 0.492 5.133 4.640 0.001 0.000 0.240 70 D C -1.098 174.796 176.300 -0.678 0.000 1.080 70 D CA -0.166 53.624 54.000 -0.351 0.000 0.836 70 D CB 1.026 41.710 40.800 -0.193 0.000 1.125 70 D HN 0.194 nan 8.370 nan 0.000 0.525 71 F N 0.478 120.500 119.950 0.121 0.000 2.563 71 F HA 0.524 5.052 4.527 0.001 0.000 0.316 71 F C 0.688 176.690 175.800 0.337 0.000 1.076 71 F CA -0.698 57.432 58.000 0.217 0.000 0.921 71 F CB 2.273 41.402 39.000 0.215 0.000 1.209 71 F HN 0.024 nan 8.300 nan 0.000 0.462 72 T N 0.403 115.235 114.554 0.462 0.000 2.903 72 T HA 0.733 5.084 4.350 0.001 0.000 0.299 72 T C -1.635 173.037 174.700 -0.046 0.000 1.093 72 T CA -0.797 61.443 62.100 0.232 0.000 1.002 72 T CB 1.971 70.879 68.868 0.066 0.000 1.127 72 T HN 0.601 nan 8.240 nan 0.000 0.488 73 L N 1.256 122.165 121.223 -0.522 0.000 2.356 73 L HA 0.810 5.151 4.340 0.001 0.000 0.277 73 L C -0.811 175.785 176.870 -0.456 0.000 0.996 73 L CA -0.093 54.243 54.840 -0.839 0.000 0.822 73 L CB 2.072 43.045 42.059 -1.809 0.000 1.256 73 L HN 0.852 nan 8.230 nan 0.000 0.413 74 S N 5.645 121.166 115.700 -0.299 0.000 2.532 74 S HA 0.723 5.194 4.470 0.001 0.000 0.301 74 S C -0.575 173.868 174.600 -0.261 0.000 1.083 74 S CA -0.500 57.559 58.200 -0.235 0.000 1.025 74 S CB 1.420 64.523 63.200 -0.161 0.000 1.056 74 S HN 0.535 nan 8.310 nan 0.000 0.494 75 I N 2.766 123.153 120.570 -0.305 0.000 2.411 75 I HA 0.293 4.464 4.170 0.001 0.000 0.284 75 I C 0.589 176.516 176.117 -0.317 0.000 1.012 75 I CA -0.620 60.420 61.300 -0.434 0.000 1.119 75 I CB 1.622 39.331 38.000 -0.486 0.000 1.261 75 I HN 0.528 nan 8.210 nan 0.000 0.448 76 N N 3.068 121.584 118.700 -0.305 0.000 2.028 76 N HA -0.094 4.646 4.740 0.001 0.000 0.194 76 N C -0.103 175.294 175.510 -0.187 0.000 1.050 76 N CA 1.409 54.332 53.050 -0.211 0.000 0.848 76 N CB 0.266 38.653 38.487 -0.167 0.000 1.038 76 N HN 0.607 nan 8.380 nan 0.000 0.423 77 S N 0.007 115.586 115.700 -0.202 0.000 2.746 77 S HA 0.280 4.750 4.470 0.001 0.000 0.273 77 S C -0.669 173.819 174.600 -0.187 0.000 1.172 77 S CA -0.851 57.258 58.200 -0.151 0.000 1.116 77 S CB 1.631 64.767 63.200 -0.108 0.000 1.057 77 S HN 0.269 nan 8.310 nan 0.000 0.483 78 V N 2.006 121.802 119.914 -0.197 0.000 2.752 78 V HA 0.202 4.323 4.120 0.001 0.000 0.306 78 V C 0.069 176.025 176.094 -0.230 0.000 1.099 78 V CA 0.771 62.914 62.300 -0.262 0.000 1.240 78 V CB 0.682 32.336 31.823 -0.282 0.000 0.887 78 V HN 0.811 nan 8.190 nan 0.000 0.499 79 E N 3.250 123.289 120.200 -0.268 0.000 2.227 79 E HA 0.474 4.825 4.350 0.001 0.000 0.268 79 E C 1.208 177.634 176.600 -0.290 0.000 0.990 79 E CA 0.332 56.621 56.400 -0.186 0.000 0.856 79 E CB 1.871 31.492 29.700 -0.131 0.000 1.159 79 E HN 0.941 nan 8.360 nan 0.000 0.401 80 T N -0.866 113.603 114.554 -0.140 0.000 2.962 80 T HA -0.181 4.170 4.350 0.001 0.000 0.270 80 T C 1.193 175.860 174.700 -0.055 0.000 1.088 80 T CA 1.267 63.337 62.100 -0.051 0.000 1.127 80 T CB -0.181 68.804 68.868 0.196 0.000 0.883 80 T HN 0.657 nan 8.240 nan 0.000 0.493 81 E N 1.381 121.552 120.200 -0.049 0.000 2.409 81 E HA -0.155 4.196 4.350 0.001 0.000 0.198 81 E C 0.898 177.495 176.600 -0.005 0.000 1.024 81 E CA 1.010 57.414 56.400 0.007 0.000 0.861 81 E CB -0.289 29.430 29.700 0.031 0.000 0.788 81 E HN 0.413 nan 8.360 nan 0.000 0.521 82 D N 0.443 120.762 120.400 -0.136 0.000 2.323 82 D HA 0.018 4.659 4.640 0.001 0.000 0.209 82 D C -0.125 176.192 176.300 0.029 0.000 0.973 82 D CA 0.222 54.217 54.000 -0.008 0.000 0.874 82 D CB -0.170 40.559 40.800 -0.118 0.000 0.930 82 D HN 0.118 nan 8.370 nan 0.000 0.521 83 F N 1.006 121.047 119.950 0.152 0.000 2.578 83 F HA 0.410 4.938 4.527 0.001 0.000 0.376 83 F C 1.632 177.472 175.800 0.067 0.000 1.085 83 F CA 0.405 58.477 58.000 0.120 0.000 1.260 83 F CB 0.448 39.487 39.000 0.065 0.000 1.095 83 F HN -0.017 nan 8.300 nan 0.000 0.573 84 G N 2.635 111.583 108.800 0.247 0.000 2.398 84 G HA2 0.228 4.189 3.960 0.001 0.000 0.251 84 G HA3 0.228 4.189 3.960 0.001 0.000 0.251 84 G C -1.492 173.369 174.900 -0.065 0.000 1.277 84 G CA -1.142 43.976 45.100 0.030 0.000 0.927 84 G HN 0.264 nan 8.290 nan 0.000 0.477 85 M N 0.137 119.587 119.600 -0.249 0.000 2.423 85 M HA 0.586 5.067 4.480 0.001 0.000 0.335 85 M C -1.394 174.496 176.300 -0.684 0.000 1.177 85 M CA -0.394 54.679 55.300 -0.379 0.000 1.038 85 M CB 1.390 33.729 32.600 -0.434 0.000 1.641 85 M HN 0.517 nan 8.290 nan 0.000 0.455 86 Y N 1.604 121.703 120.300 -0.334 0.000 2.350 86 Y HA 0.582 5.133 4.550 0.001 0.000 0.338 86 Y C -0.957 174.813 175.900 -0.217 0.000 0.961 86 Y CA -0.414 57.627 58.100 -0.098 0.000 1.100 86 Y CB 1.529 40.045 38.460 0.094 0.000 1.179 86 Y HN 0.435 nan 8.280 nan 0.000 0.454 87 F N 2.064 122.278 119.950 0.439 0.000 2.565 87 F HA 0.611 5.138 4.527 0.001 0.000 0.313 87 F C -0.213 175.787 175.800 0.333 0.000 1.091 87 F CA -1.368 56.834 58.000 0.337 0.000 0.915 87 F CB 1.270 40.403 39.000 0.221 0.000 1.208 87 F HN 0.532 nan 8.300 nan 0.000 0.453 88 c N 1.523 120.229 118.600 0.176 0.000 2.397 88 c HA 0.961 5.532 4.570 0.001 0.000 0.343 88 c C -0.729 173.289 174.090 -0.121 0.000 1.188 88 c CA -0.590 55.507 56.329 -0.386 0.000 1.992 88 c CB 0.886 42.748 42.510 -1.080 0.000 2.358 88 c HN 0.966 nan 8.230 nan 0.000 0.518 89 Q N 1.197 120.818 119.800 -0.298 0.000 2.377 89 Q HA 0.651 4.992 4.340 0.001 0.000 0.279 89 Q C -1.398 174.296 176.000 -0.509 0.000 1.049 89 Q CA -0.452 55.114 55.803 -0.395 0.000 0.825 89 Q CB 1.572 29.936 28.738 -0.624 0.000 1.401 89 Q HN 0.837 nan 8.270 nan 0.000 0.404 90 Q N 0.535 120.056 119.800 -0.465 0.000 2.266 90 Q HA 0.642 4.983 4.340 0.001 0.000 0.261 90 Q C -0.353 175.432 176.000 -0.359 0.000 0.985 90 Q CA -0.225 55.312 55.803 -0.445 0.000 0.873 90 Q CB 1.998 30.548 28.738 -0.314 0.000 1.306 90 Q HN 0.782 nan 8.270 nan 0.000 0.447 91 S N 0.493 116.001 115.700 -0.321 0.000 2.819 91 S HA 0.130 4.601 4.470 0.001 0.000 0.249 91 S C 0.649 175.285 174.600 0.059 0.000 1.030 91 S CA 0.021 58.027 58.200 -0.323 0.000 1.052 91 S CB -0.231 62.724 63.200 -0.409 0.000 1.017 91 S HN 0.677 nan 8.310 nan 0.000 0.576 92 N N 2.081 120.804 118.700 0.037 0.000 2.120 92 N HA -0.003 4.738 4.740 0.001 0.000 0.188 92 N C -0.055 175.551 175.510 0.160 0.000 1.024 92 N CA 1.399 54.505 53.050 0.092 0.000 0.852 92 N CB 0.162 38.672 38.487 0.039 0.000 1.003 92 N HN 0.451 nan 8.380 nan 0.000 0.424 93 S N -1.838 113.974 115.700 0.187 0.000 2.595 93 S HA 0.226 4.697 4.470 0.001 0.000 0.281 93 S C -1.745 173.005 174.600 0.249 0.000 1.117 93 S CA -0.791 57.525 58.200 0.194 0.000 0.873 93 S CB 1.276 64.528 63.200 0.088 0.000 1.108 93 S HN 0.257 nan 8.310 nan 0.000 0.477 94 W N 5.271 126.572 121.300 0.002 0.000 2.316 94 W HA 0.361 5.022 4.660 0.002 0.000 0.339 94 W C -2.801 173.667 176.519 -0.086 0.000 1.002 94 W CA -1.637 55.640 57.345 -0.114 0.000 1.465 94 W CB 0.340 29.705 29.460 -0.160 0.000 1.300 94 W HN 0.441 nan 8.180 nan 0.000 0.378 95 P HA 0.234 nan 4.420 nan 0.000 0.300 95 P C -1.128 175.682 177.300 -0.816 0.000 1.326 95 P CA -0.406 61.737 63.100 -1.594 0.000 0.844 95 P CB 1.297 32.404 31.700 -0.987 0.000 0.992 96 Y N 1.083 120.916 120.300 -0.778 0.000 2.597 96 Y HA 0.304 4.855 4.550 0.001 0.000 0.336 96 Y C 1.638 177.295 175.900 -0.404 0.000 1.216 96 Y CA -0.041 57.845 58.100 -0.357 0.000 1.463 96 Y CB -0.052 38.293 38.460 -0.192 0.000 1.303 96 Y HN 0.359 nan 8.280 nan 0.000 0.576 97 T N -0.158 114.272 114.554 -0.206 0.000 2.906 97 T HA 0.784 5.135 4.350 0.001 0.000 0.295 97 T C -1.051 173.450 174.700 -0.333 0.000 1.061 97 T CA -0.931 61.047 62.100 -0.203 0.000 1.000 97 T CB 1.419 70.215 68.868 -0.120 0.000 1.103 97 T HN 0.202 nan 8.240 nan 0.000 0.486 98 F N 0.103 120.003 119.950 -0.084 0.000 2.507 98 F HA 0.730 5.258 4.527 0.001 0.000 0.327 98 F C 1.156 176.937 175.800 -0.030 0.000 1.068 98 F CA -0.534 57.420 58.000 -0.076 0.000 0.965 98 F CB 1.851 40.767 39.000 -0.141 0.000 1.192 98 F HN 1.020 nan 8.300 nan 0.000 0.476 99 G N -0.099 108.836 108.800 0.226 0.000 2.547 99 G HA2 0.402 4.363 3.960 0.001 0.000 0.291 99 G HA3 0.402 4.363 3.960 0.001 0.000 0.291 99 G C 0.932 175.993 174.900 0.269 0.000 1.211 99 G CA -0.318 44.885 45.100 0.173 0.000 0.950 99 G HN 0.913 nan 8.290 nan 0.000 0.504 100 G N -1.341 107.582 108.800 0.205 0.000 2.509 100 G HA2 0.434 4.394 3.960 0.001 0.000 0.218 100 G HA3 0.434 4.394 3.960 0.001 0.000 0.218 100 G C 1.022 176.096 174.900 0.291 0.000 1.124 100 G CA 1.052 46.280 45.100 0.212 0.000 0.776 100 G HN 2.011 nan 8.290 nan 0.000 0.547 101 G N -2.114 106.843 108.800 0.263 0.000 2.712 101 G HA2 0.154 4.115 3.960 0.001 0.000 0.686 101 G HA3 0.154 4.115 3.960 0.001 0.000 0.686 101 G C -0.580 174.305 174.900 -0.025 0.000 1.181 101 G CA -0.353 44.724 45.100 -0.038 0.000 0.762 101 G HN 0.561 nan 8.290 nan 0.000 0.641 102 T N 2.178 116.699 114.554 -0.054 0.000 2.841 102 T HA 0.579 4.930 4.350 0.001 0.000 0.283 102 T C 0.150 174.864 174.700 0.025 0.000 1.000 102 T CA -0.612 61.513 62.100 0.041 0.000 0.977 102 T CB 1.754 70.692 68.868 0.117 0.000 0.979 102 T HN 0.640 nan 8.240 nan 0.000 0.446 103 K N 2.703 123.127 120.400 0.039 0.000 2.211 103 K HA 0.486 4.807 4.320 0.001 0.000 0.275 103 K C -1.141 175.533 176.600 0.124 0.000 1.024 103 K CA -0.774 55.546 56.287 0.054 0.000 0.887 103 K CB 0.774 33.291 32.500 0.027 0.000 1.084 103 K HN 0.294 nan 8.250 nan 0.000 0.463 104 L N 4.411 125.764 121.223 0.217 0.000 2.272 104 L HA 0.332 4.673 4.340 0.001 0.000 0.289 104 L C -1.025 176.051 176.870 0.343 0.000 1.032 104 L CA 0.265 55.285 54.840 0.301 0.000 0.810 104 L CB 1.094 43.402 42.059 0.415 0.000 1.205 104 L HN 0.646 nan 8.230 nan 0.000 0.422 105 E N 4.231 124.524 120.200 0.154 0.000 2.317 105 E HA 0.364 4.715 4.350 0.001 0.000 0.270 105 E C -0.911 175.335 176.600 -0.590 0.000 0.885 105 E CA -0.981 55.275 56.400 -0.240 0.000 0.760 105 E CB 2.834 32.442 29.700 -0.153 0.000 1.227 105 E HN 0.531 nan 8.360 nan 0.000 0.434 106 I N 2.519 122.374 120.570 -1.193 0.000 2.683 106 I HA -0.033 4.138 4.170 0.001 0.000 0.286 106 I C 0.477 176.404 176.117 -0.318 0.000 1.175 106 I CA 0.612 61.400 61.300 -0.854 0.000 1.429 106 I CB 0.226 37.794 38.000 -0.719 0.000 1.371 106 I HN 0.413 nan 8.210 nan 0.000 0.569 107 K N 0.000 120.311 120.400 -0.148 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 107 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543