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 1ic7_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 0.000 176.271 176.300 -0.048 0.000 2.045 1 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 I N 1.019 121.557 120.570 -0.054 0.000 2.416 2 I HA 0.270 4.440 4.170 0.001 0.000 0.288 2 I C 0.620 176.713 176.117 -0.041 0.000 1.051 2 I CA -0.768 60.509 61.300 -0.038 0.000 1.375 2 I CB 1.121 39.098 38.000 -0.038 0.000 1.407 2 I HN 0.186 nan 8.210 nan 0.000 0.516 3 V N 7.722 127.623 119.914 -0.021 0.000 2.612 3 V HA 0.561 4.682 4.120 0.001 0.000 0.301 3 V C -0.583 175.506 176.094 -0.008 0.000 1.046 3 V CA -0.534 61.757 62.300 -0.015 0.000 0.946 3 V CB 1.743 33.564 31.823 -0.003 0.000 1.003 3 V HN 0.560 nan 8.190 nan 0.000 0.459 4 L N 5.104 126.323 121.223 -0.007 0.000 2.313 4 L HA 0.566 4.907 4.340 0.001 0.000 0.283 4 L C -0.122 176.766 176.870 0.031 0.000 1.013 4 L CA -0.335 54.502 54.840 -0.005 0.000 0.816 4 L CB 2.017 44.048 42.059 -0.047 0.000 1.236 4 L HN 0.703 nan 8.230 nan 0.000 0.419 5 T N 2.650 117.231 114.554 0.045 0.000 2.770 5 T HA 0.389 4.740 4.350 0.001 0.000 0.283 5 T C -0.360 174.389 174.700 0.081 0.000 0.988 5 T CA -0.552 61.584 62.100 0.061 0.000 0.957 5 T CB 1.456 70.357 68.868 0.055 0.000 0.930 5 T HN 0.478 nan 8.240 nan 0.000 0.443 6 Q N 1.774 121.630 119.800 0.094 0.000 2.266 6 Q HA 0.710 5.051 4.340 0.001 0.000 0.261 6 Q C -0.593 175.471 176.000 0.107 0.000 0.985 6 Q CA -0.889 54.989 55.803 0.124 0.000 0.873 6 Q CB 1.799 30.625 28.738 0.147 0.000 1.306 6 Q HN 0.778 nan 8.270 nan 0.000 0.447 7 S N 1.128 116.898 115.700 0.117 0.000 2.566 7 S HA 0.677 5.148 4.470 0.001 0.000 0.273 7 S C -2.901 171.749 174.600 0.082 0.000 1.157 7 S CA -1.292 56.961 58.200 0.089 0.000 0.938 7 S CB 2.083 65.325 63.200 0.069 0.000 1.087 7 S HN 0.336 nan 8.310 nan 0.000 0.474 8 P HA 0.588 nan 4.420 nan 0.000 0.287 8 P C 0.578 177.911 177.300 0.054 0.000 1.292 8 P CA -0.780 62.350 63.100 0.049 0.000 0.879 8 P CB 1.500 33.221 31.700 0.035 0.000 1.214 9 A N 0.642 123.490 122.820 0.045 0.000 1.968 9 A HA 0.097 4.418 4.320 0.001 0.000 0.217 9 A C 0.987 178.594 177.584 0.038 0.000 1.169 9 A CA 1.846 53.909 52.037 0.043 0.000 0.638 9 A CB -1.144 17.878 19.000 0.037 0.000 0.812 9 A HN 0.710 nan 8.150 nan 0.000 0.446 10 T N -3.143 111.433 114.554 0.037 0.000 2.912 10 T HA 0.626 4.977 4.350 0.001 0.000 0.299 10 T C -1.055 173.669 174.700 0.040 0.000 1.052 10 T CA -0.562 61.562 62.100 0.039 0.000 0.996 10 T CB 1.451 70.336 68.868 0.029 0.000 1.070 10 T HN 0.210 nan 8.240 nan 0.000 0.465 11 L N 2.209 123.463 121.223 0.052 0.000 2.406 11 L HA 0.613 4.954 4.340 0.001 0.000 0.272 11 L C -0.612 176.296 176.870 0.064 0.000 0.980 11 L CA -0.593 54.276 54.840 0.047 0.000 0.831 11 L CB 2.180 44.262 42.059 0.039 0.000 1.253 11 L HN 0.859 nan 8.230 nan 0.000 0.406 12 S N 2.878 118.605 115.700 0.044 0.000 2.525 12 S HA 0.726 5.197 4.470 0.001 0.000 0.290 12 S C -0.788 173.850 174.600 0.063 0.000 1.152 12 S CA -0.452 57.773 58.200 0.042 0.000 1.072 12 S CB 2.132 65.336 63.200 0.006 0.000 1.027 12 S HN 0.428 nan 8.310 nan 0.000 0.500 13 V N 2.593 122.573 119.914 0.111 0.000 3.147 13 V HA 0.529 4.649 4.120 0.001 0.000 0.299 13 V C -0.839 175.354 176.094 0.164 0.000 1.302 13 V CA -0.504 61.869 62.300 0.121 0.000 1.015 13 V CB 2.530 34.428 31.823 0.124 0.000 1.086 13 V HN 0.873 nan 8.190 nan 0.000 0.437 14 T N 6.693 121.310 114.554 0.104 0.000 2.845 14 T HA 0.473 4.824 4.350 0.001 0.000 0.288 14 T C -2.745 172.032 174.700 0.128 0.000 0.980 14 T CA -0.899 61.267 62.100 0.109 0.000 1.071 14 T CB 1.388 70.286 68.868 0.050 0.000 0.941 14 T HN 0.599 nan 8.240 nan 0.000 0.487 15 P HA 0.181 nan 4.420 nan 0.000 0.264 15 P C 1.056 178.372 177.300 0.028 0.000 1.183 15 P CA 0.982 64.142 63.100 0.100 0.000 0.763 15 P CB 0.245 32.026 31.700 0.133 0.000 0.807 16 G N 2.164 110.952 108.800 -0.021 0.000 2.279 16 G HA2 -0.215 3.746 3.960 0.001 0.000 0.223 16 G HA3 -0.215 3.746 3.960 0.001 0.000 0.223 16 G C 0.262 175.136 174.900 -0.044 0.000 1.015 16 G CA -0.303 44.777 45.100 -0.034 0.000 0.621 16 G HN 0.588 nan 8.290 nan 0.000 0.506 17 N N 0.432 119.112 118.700 -0.034 0.000 2.381 17 N HA 0.532 5.273 4.740 0.001 0.000 0.254 17 N C -0.299 175.163 175.510 -0.080 0.000 1.264 17 N CA 0.163 53.187 53.050 -0.044 0.000 0.942 17 N CB 0.752 39.226 38.487 -0.022 0.000 1.190 17 N HN 0.190 nan 8.380 nan 0.000 0.495 18 S N 0.322 115.971 115.700 -0.084 0.000 2.525 18 S HA 0.528 4.999 4.470 0.001 0.000 0.290 18 S C -0.344 174.191 174.600 -0.108 0.000 1.152 18 S CA -0.808 57.323 58.200 -0.114 0.000 1.072 18 S CB 1.200 64.339 63.200 -0.102 0.000 1.027 18 S HN 0.386 nan 8.310 nan 0.000 0.500 19 V N 0.306 120.134 119.914 -0.143 0.000 3.130 19 V HA 0.923 5.044 4.120 0.001 0.000 0.310 19 V C -0.579 175.423 176.094 -0.153 0.000 1.158 19 V CA -0.656 61.567 62.300 -0.128 0.000 1.029 19 V CB 2.048 33.796 31.823 -0.125 0.000 1.057 19 V HN 0.662 nan 8.190 nan 0.000 0.436 20 S N 2.164 117.790 115.700 -0.124 0.000 2.571 20 S HA 0.785 5.256 4.470 0.001 0.000 0.284 20 S C -0.825 173.713 174.600 -0.104 0.000 1.128 20 S CA -0.594 57.529 58.200 -0.128 0.000 0.970 20 S CB 1.269 64.419 63.200 -0.082 0.000 1.039 20 S HN 0.755 nan 8.310 nan 0.000 0.485 21 L N 2.011 123.149 121.223 -0.142 0.000 2.330 21 L HA 0.738 5.079 4.340 0.001 0.000 0.271 21 L C 0.163 177.086 176.870 0.088 0.000 1.013 21 L CA -0.705 54.110 54.840 -0.042 0.000 0.816 21 L CB 1.949 43.943 42.059 -0.107 0.000 1.287 21 L HN 0.605 nan 8.230 nan 0.000 0.435 22 S N 0.628 116.446 115.700 0.197 0.000 2.532 22 S HA 0.574 5.045 4.470 0.001 0.000 0.301 22 S C -1.178 173.634 174.600 0.353 0.000 1.083 22 S CA -0.493 57.871 58.200 0.273 0.000 1.025 22 S CB 1.686 64.974 63.200 0.147 0.000 1.056 22 S HN 0.726 nan 8.310 nan 0.000 0.494 23 c N 5.501 124.323 118.600 0.370 0.000 2.432 23 c HA 0.706 5.277 4.570 0.001 0.000 0.334 23 c C -0.602 173.628 174.090 0.234 0.000 1.155 23 c CA -0.567 55.897 56.329 0.224 0.000 1.335 23 c CB 0.238 42.747 42.510 -0.002 0.000 1.964 23 c HN 1.061 nan 8.230 nan 0.000 0.444 24 R N 4.396 124.989 120.500 0.156 0.000 2.514 24 R HA 0.773 5.114 4.340 0.001 0.000 0.301 24 R C -0.405 175.964 176.300 0.115 0.000 0.962 24 R CA -0.148 56.041 56.100 0.149 0.000 0.882 24 R CB 1.633 31.990 30.300 0.095 0.000 1.143 24 R HN 0.882 nan 8.270 nan 0.000 0.452 25 A N 1.837 124.742 122.820 0.142 0.000 2.303 25 A HA 0.278 4.599 4.320 0.001 0.000 0.317 25 A C 0.801 178.421 177.584 0.060 0.000 1.149 25 A CA -0.451 51.637 52.037 0.085 0.000 0.822 25 A CB 1.254 20.317 19.000 0.106 0.000 1.131 25 A HN 0.933 nan 8.150 nan 0.000 0.493 26 S N 0.530 116.250 115.700 0.033 0.000 2.522 26 S HA 0.078 4.549 4.470 0.001 0.000 0.227 26 S C 0.558 175.175 174.600 0.027 0.000 0.986 26 S CA 0.892 59.107 58.200 0.026 0.000 0.929 26 S CB -0.154 63.054 63.200 0.014 0.000 0.769 26 S HN 0.776 nan 8.310 nan 0.000 0.529 27 Q N 0.108 119.928 119.800 0.034 0.000 2.511 27 Q HA 0.500 4.841 4.340 0.001 0.000 0.289 27 Q C -1.259 174.775 176.000 0.056 0.000 1.021 27 Q CA -0.568 55.256 55.803 0.035 0.000 0.785 27 Q CB 2.107 30.861 28.738 0.026 0.000 1.472 27 Q HN 0.197 nan 8.270 nan 0.000 0.411 28 S N 1.060 116.794 115.700 0.055 0.000 2.516 28 S HA 0.225 4.696 4.470 0.001 0.000 0.282 28 S C 0.506 175.156 174.600 0.083 0.000 1.286 28 S CA -0.130 58.115 58.200 0.076 0.000 1.066 28 S CB -0.127 63.105 63.200 0.055 0.000 0.884 28 S HN 0.485 nan 8.310 nan 0.000 0.491 29 I N 2.528 123.176 120.570 0.129 0.000 3.947 29 I HA 0.511 4.682 4.170 0.001 0.000 0.327 29 I C 0.989 177.181 176.117 0.124 0.000 1.519 29 I CA -0.288 61.066 61.300 0.089 0.000 1.122 29 I CB -0.456 37.551 38.000 0.012 0.000 1.146 29 I HN 0.836 nan 8.210 nan 0.000 0.442 30 G N 4.048 112.943 108.800 0.159 0.000 2.596 30 G HA2 -0.419 3.542 3.960 0.001 0.000 0.304 30 G HA3 -0.419 3.542 3.960 0.001 0.000 0.304 30 G C 0.395 175.444 174.900 0.248 0.000 1.189 30 G CA 0.817 46.008 45.100 0.151 0.000 0.986 30 G HN 0.749 nan 8.290 nan 0.000 0.548 31 N N 1.322 120.137 118.700 0.192 0.000 2.234 31 N HA 0.113 4.853 4.740 0.001 0.000 0.227 31 N C 0.122 175.708 175.510 0.127 0.000 1.151 31 N CA 0.111 53.307 53.050 0.244 0.000 0.865 31 N CB -0.155 38.452 38.487 0.199 0.000 1.066 31 N HN 0.467 nan 8.380 nan 0.000 0.515 32 N N 1.338 120.049 118.700 0.017 0.000 3.303 32 N HA 0.081 4.822 4.740 0.001 0.000 0.304 32 N C -1.020 174.134 175.510 -0.593 0.000 1.302 32 N CA 0.012 53.005 53.050 -0.096 0.000 1.213 32 N CB 0.585 39.096 38.487 0.040 0.000 1.481 32 N HN 0.289 nan 8.380 nan 0.000 0.546 33 L N 2.132 122.793 121.223 -0.938 0.000 2.438 33 L HA 0.386 4.727 4.340 0.001 0.000 0.270 33 L C -1.176 174.968 176.870 -1.210 0.000 0.972 33 L CA -0.388 53.754 54.840 -1.163 0.000 0.831 33 L CB 1.681 42.875 42.059 -1.441 0.000 1.273 33 L HN 0.323 nan 8.230 nan 0.000 0.405 34 H N 2.688 121.452 119.070 -0.509 0.000 2.679 34 H HA 0.407 4.963 4.556 0.001 0.000 0.367 34 H C -1.560 173.514 175.328 -0.424 0.000 1.162 34 H CA -0.484 55.322 56.048 -0.403 0.000 1.181 34 H CB 1.660 31.177 29.762 -0.409 0.000 1.693 34 H HN 0.571 nan 8.280 nan 0.000 0.538 35 W N 1.067 122.297 121.300 -0.117 0.000 2.702 35 W HA 0.431 5.092 4.660 0.001 0.000 0.331 35 W C -1.012 175.398 176.519 -0.182 0.000 1.049 35 W CA -0.525 56.816 57.345 -0.007 0.000 1.230 35 W CB 1.275 30.750 29.460 0.024 0.000 1.408 35 W HN 0.406 nan 8.180 nan 0.000 0.492 36 Y N 1.260 121.801 120.300 0.402 0.000 2.485 36 Y HA 0.376 4.927 4.550 0.001 0.000 0.345 36 Y C 0.024 176.032 175.900 0.181 0.000 0.998 36 Y CA -1.241 57.010 58.100 0.251 0.000 1.059 36 Y CB 2.247 40.863 38.460 0.261 0.000 1.234 36 Y HN 0.312 nan 8.280 nan 0.000 0.461 37 Q N 2.298 122.181 119.800 0.139 0.000 2.306 37 Q HA 0.439 4.780 4.340 0.001 0.000 0.265 37 Q C -1.541 174.412 176.000 -0.079 0.000 1.022 37 Q CA -0.933 54.735 55.803 -0.225 0.000 0.853 37 Q CB 1.932 30.477 28.738 -0.321 0.000 1.327 37 Q HN 0.785 nan 8.270 nan 0.000 0.449 38 Q N 3.341 123.049 119.800 -0.153 0.000 2.414 38 Q HA 0.325 4.666 4.340 0.001 0.000 0.256 38 Q C -1.377 174.579 176.000 -0.074 0.000 0.974 38 Q CA -0.506 55.283 55.803 -0.023 0.000 0.723 38 Q CB 1.271 30.085 28.738 0.127 0.000 1.281 38 Q HN 0.517 nan 8.270 nan 0.000 0.470 39 K N 1.207 121.575 120.400 -0.053 0.000 2.107 39 K HA 0.336 4.657 4.320 0.001 0.000 0.251 39 K C -0.091 176.489 176.600 -0.034 0.000 1.012 39 K CA -0.580 55.691 56.287 -0.026 0.000 0.920 39 K CB 1.005 33.511 32.500 0.010 0.000 1.033 39 K HN 0.455 nan 8.250 nan 0.000 0.478 40 S N 1.948 117.625 115.700 -0.038 0.000 2.546 40 S HA -0.039 4.432 4.470 0.001 0.000 0.290 40 S C -0.231 174.328 174.600 -0.068 0.000 1.290 40 S CA 0.117 58.234 58.200 -0.139 0.000 1.069 40 S CB -0.244 62.896 63.200 -0.100 0.000 0.846 40 S HN 0.623 nan 8.310 nan 0.000 0.495 41 H N 0.885 119.964 119.070 0.015 0.000 2.672 41 H HA -0.134 4.423 4.556 0.001 0.000 0.325 41 H C 0.043 175.375 175.328 0.008 0.000 1.158 41 H CA 1.100 57.153 56.048 0.009 0.000 1.134 41 H CB -1.376 28.392 29.762 0.010 0.000 1.553 41 H HN 0.686 nan 8.280 nan 0.000 0.419 42 E N -0.393 119.833 120.200 0.042 0.000 2.430 42 E HA 0.394 4.745 4.350 0.001 0.000 0.279 42 E C -0.450 176.154 176.600 0.007 0.000 1.003 42 E CA -0.482 55.938 56.400 0.033 0.000 0.801 42 E CB 1.870 31.588 29.700 0.031 0.000 1.313 42 E HN 0.268 nan 8.360 nan 0.000 0.459 43 S N 0.638 116.342 115.700 0.007 0.000 2.646 43 S HA 0.565 5.036 4.470 0.001 0.000 0.276 43 S C -2.504 172.097 174.600 0.001 0.000 1.222 43 S CA -1.294 56.899 58.200 -0.012 0.000 1.014 43 S CB 0.910 64.105 63.200 -0.008 0.000 0.991 43 S HN 0.163 nan 8.310 nan 0.000 0.533 44 P HA 0.164 nan 4.420 nan 0.000 0.267 44 P C -0.640 176.739 177.300 0.132 0.000 1.201 44 P CA -0.057 63.075 63.100 0.052 0.000 0.775 44 P CB 0.322 31.981 31.700 -0.069 0.000 0.854 45 R N 2.456 123.071 120.500 0.192 0.000 2.532 45 R HA 0.424 4.764 4.340 0.001 0.000 0.297 45 R C -1.204 175.175 176.300 0.133 0.000 0.984 45 R CA -1.050 55.129 56.100 0.131 0.000 0.884 45 R CB 0.660 30.977 30.300 0.028 0.000 1.182 45 R HN 0.320 nan 8.270 nan 0.000 0.442 46 L N 5.985 127.229 121.223 0.035 0.000 2.418 46 L HA 0.167 4.507 4.340 0.001 0.000 0.274 46 L C -0.147 176.604 176.870 -0.199 0.000 1.135 46 L CA 0.566 55.239 54.840 -0.278 0.000 0.870 46 L CB 0.737 42.648 42.059 -0.247 0.000 1.154 46 L HN 0.864 nan 8.230 nan 0.000 0.462 47 L N 5.313 126.412 121.223 -0.207 0.000 2.349 47 L HA 0.300 4.641 4.340 0.001 0.000 0.200 47 L C -0.018 176.799 176.870 -0.088 0.000 1.064 47 L CA 0.101 54.832 54.840 -0.180 0.000 0.821 47 L CB 0.138 42.032 42.059 -0.274 0.000 1.027 47 L HN 0.447 nan 8.230 nan 0.000 0.476 48 I N 0.835 121.393 120.570 -0.019 0.000 2.656 48 I HA 0.255 4.426 4.170 0.001 0.000 0.292 48 I C -0.716 175.446 176.117 0.076 0.000 1.144 48 I CA -0.490 60.855 61.300 0.075 0.000 1.038 48 I CB 2.037 40.151 38.000 0.190 0.000 1.244 48 I HN 0.156 nan 8.210 nan 0.000 0.420 49 K N 4.267 124.717 120.400 0.084 0.000 2.318 49 K HA 0.552 4.872 4.320 0.001 0.000 0.249 49 K C -1.137 175.577 176.600 0.191 0.000 0.942 49 K CA -0.617 55.735 56.287 0.108 0.000 0.808 49 K CB 1.659 34.114 32.500 -0.075 0.000 1.189 49 K HN 0.330 nan 8.250 nan 0.000 0.428 50 Y N 0.889 121.327 120.300 0.229 0.000 3.168 50 Y HA -0.335 4.216 4.550 0.001 0.000 0.207 50 Y C 1.032 176.960 175.900 0.046 0.000 1.280 50 Y CA 1.071 59.201 58.100 0.049 0.000 1.235 50 Y CB -2.452 36.067 38.460 0.099 0.000 1.370 50 Y HN 1.086 nan 8.280 nan 0.000 0.537 51 A N -1.593 121.292 122.820 0.108 0.000 2.617 51 A HA -0.373 3.947 4.320 0.001 0.000 0.236 51 A C 1.656 179.407 177.584 0.278 0.000 0.551 51 A CA 2.869 55.053 52.037 0.245 0.000 1.144 51 A CB -2.003 17.216 19.000 0.365 0.000 1.384 51 A HN 1.767 nan 8.150 nan 0.000 0.694 52 S N -1.555 114.276 115.700 0.218 0.000 2.904 52 S HA 0.386 4.857 4.470 0.001 0.000 0.260 52 S C -0.024 174.658 174.600 0.136 0.000 1.000 52 S CA 0.468 58.766 58.200 0.163 0.000 1.274 52 S CB -0.005 63.276 63.200 0.135 0.000 1.196 52 S HN 0.740 nan 8.310 nan 0.000 0.678 53 Q N 2.122 122.018 119.800 0.159 0.000 2.286 53 Q HA 0.542 4.882 4.340 0.001 0.000 0.257 53 Q C -0.516 175.545 176.000 0.102 0.000 0.941 53 Q CA -0.175 55.707 55.803 0.132 0.000 0.912 53 Q CB 1.198 30.036 28.738 0.167 0.000 1.192 53 Q HN 0.279 nan 8.270 nan 0.000 0.410 54 S N 2.095 117.841 115.700 0.077 0.000 2.603 54 S HA 0.402 4.873 4.470 0.001 0.000 0.268 54 S C 0.055 174.683 174.600 0.046 0.000 1.317 54 S CA -0.379 57.857 58.200 0.059 0.000 1.012 54 S CB 0.500 63.730 63.200 0.051 0.000 0.926 54 S HN 0.397 nan 8.310 nan 0.000 0.539 55 I N 1.324 121.913 120.570 0.031 0.000 2.509 55 I HA 0.247 4.418 4.170 0.001 0.000 0.293 55 I C 0.283 176.411 176.117 0.018 0.000 1.020 55 I CA -0.548 60.761 61.300 0.016 0.000 1.088 55 I CB 2.035 40.029 38.000 -0.010 0.000 1.267 55 I HN 0.536 nan 8.210 nan 0.000 0.430 56 S N 3.977 119.688 115.700 0.018 0.000 2.546 56 S HA 0.301 4.771 4.470 0.001 0.000 0.290 56 S C 1.015 175.625 174.600 0.016 0.000 1.290 56 S CA 0.979 59.190 58.200 0.019 0.000 1.069 56 S CB 0.176 63.386 63.200 0.018 0.000 0.846 56 S HN 1.121 nan 8.310 nan 0.000 0.495 57 G N 3.647 112.461 108.800 0.022 0.000 2.176 57 G HA2 -0.163 3.798 3.960 0.001 0.000 0.232 57 G HA3 -0.163 3.798 3.960 0.001 0.000 0.232 57 G C -0.114 174.803 174.900 0.028 0.000 0.986 57 G CA 0.048 45.161 45.100 0.022 0.000 0.643 57 G HN 0.641 nan 8.290 nan 0.000 0.522 58 I N 1.276 121.867 120.570 0.035 0.000 2.493 58 I HA 0.449 4.620 4.170 0.001 0.000 0.298 58 I C -1.801 174.385 176.117 0.115 0.000 0.998 58 I CA -3.166 58.166 61.300 0.053 0.000 1.137 58 I CB 1.003 39.009 38.000 0.011 0.000 1.310 58 I HN -0.160 nan 8.210 nan 0.000 0.445 59 P HA 0.070 nan 4.420 nan 0.000 0.266 59 P C 0.639 178.049 177.300 0.183 0.000 1.193 59 P CA 0.019 63.226 63.100 0.178 0.000 0.770 59 P CB 0.397 32.218 31.700 0.202 0.000 0.836 60 S N 1.920 117.667 115.700 0.079 0.000 2.603 60 S HA -0.069 4.402 4.470 0.001 0.000 0.220 60 S C 1.359 175.960 174.600 0.000 0.000 0.967 60 S CA -0.127 58.105 58.200 0.052 0.000 0.920 60 S CB -0.530 62.684 63.200 0.023 0.000 0.773 60 S HN 0.553 nan 8.310 nan 0.000 0.529 61 R N -0.033 120.423 120.500 -0.073 0.000 2.280 61 R HA 0.147 4.487 4.340 0.001 0.000 0.207 61 R C -0.494 175.626 176.300 -0.300 0.000 1.043 61 R CA 0.273 56.244 56.100 -0.215 0.000 1.006 61 R CB -0.574 29.530 30.300 -0.326 0.000 0.885 61 R HN 0.380 nan 8.270 nan 0.000 0.467 62 F N 2.266 122.171 119.950 -0.075 0.000 2.420 62 F HA 0.256 4.783 4.527 0.001 0.000 0.352 62 F C 0.520 176.262 175.800 -0.096 0.000 1.108 62 F CA -0.235 57.702 58.000 -0.105 0.000 1.162 62 F CB 1.464 40.416 39.000 -0.079 0.000 1.118 62 F HN 0.073 nan 8.300 nan 0.000 0.510 63 S N 1.384 117.101 115.700 0.028 0.000 2.588 63 S HA 0.940 5.411 4.470 0.001 0.000 0.275 63 S C -0.612 173.958 174.600 -0.049 0.000 1.130 63 S CA -0.876 57.327 58.200 0.005 0.000 0.855 63 S CB 1.820 65.015 63.200 -0.008 0.000 1.116 63 S HN 0.883 nan 8.310 nan 0.000 0.472 64 G N 0.181 108.982 108.800 0.001 0.000 2.519 64 G HA2 0.761 4.721 3.960 0.001 0.000 0.307 64 G HA3 0.761 4.721 3.960 0.001 0.000 0.307 64 G C -0.778 174.181 174.900 0.099 0.000 1.266 64 G CA -0.494 44.615 45.100 0.015 0.000 0.970 64 G HN 1.585 nan 8.290 nan 0.000 0.481 65 S N -0.964 114.824 115.700 0.146 0.000 2.625 65 S HA 0.958 5.429 4.470 0.001 0.000 0.271 65 S C -0.138 174.564 174.600 0.170 0.000 1.161 65 S CA 0.041 58.322 58.200 0.135 0.000 0.820 65 S CB 1.700 64.932 63.200 0.054 0.000 1.137 65 S HN 2.658 nan 8.310 nan 0.000 0.470 66 G N 0.009 108.848 108.800 0.064 0.000 2.392 66 G HA2 0.473 4.434 3.960 0.001 0.000 0.677 66 G HA3 0.473 4.434 3.960 0.001 0.000 0.677 66 G C -0.655 174.093 174.900 -0.253 0.000 1.334 66 G CA 0.053 45.050 45.100 -0.172 0.000 0.961 66 G HN 2.348 nan 8.290 nan 0.000 0.616 67 S N -1.095 114.267 115.700 -0.562 0.000 2.587 67 S HA 0.996 5.467 4.470 0.001 0.000 0.269 67 S C 0.933 175.288 174.600 -0.408 0.000 1.154 67 S CA 0.729 58.736 58.200 -0.321 0.000 0.824 67 S CB 1.374 64.543 63.200 -0.053 0.000 1.118 67 S HN 3.099 nan 8.310 nan 0.000 0.462 68 G N 1.489 110.269 108.800 -0.033 0.000 3.031 68 G HA2 -0.313 3.648 3.960 0.001 0.000 0.289 68 G HA3 -0.313 3.648 3.960 0.001 0.000 0.289 68 G C 0.876 175.827 174.900 0.085 0.000 1.393 68 G CA 1.336 46.441 45.100 0.008 0.000 1.010 68 G HN 2.231 nan 8.290 nan 0.000 0.579 69 T N -1.968 112.559 114.554 -0.045 0.000 2.975 69 T HA 0.474 4.825 4.350 0.001 0.000 0.257 69 T C 0.161 174.854 174.700 -0.011 0.000 1.003 69 T CA 1.169 63.313 62.100 0.073 0.000 0.932 69 T CB 0.690 69.581 68.868 0.038 0.000 1.087 69 T HN 0.462 nan 8.240 nan 0.000 0.512 70 D N 0.636 120.827 120.400 -0.349 0.000 2.408 70 D HA 0.630 5.271 4.640 0.001 0.000 0.243 70 D C -1.415 174.577 176.300 -0.513 0.000 1.075 70 D CA -0.302 53.546 54.000 -0.254 0.000 0.832 70 D CB 1.153 41.865 40.800 -0.147 0.000 1.162 70 D HN 0.209 nan 8.370 nan 0.000 0.515 71 F N 0.568 120.588 119.950 0.116 0.000 2.599 71 F HA 0.626 5.153 4.527 0.001 0.000 0.311 71 F C 0.226 176.206 175.800 0.300 0.000 1.076 71 F CA -0.669 57.450 58.000 0.199 0.000 0.937 71 F CB 2.546 41.669 39.000 0.204 0.000 1.282 71 F HN 0.019 nan 8.300 nan 0.000 0.460 72 T N 2.749 117.560 114.554 0.429 0.000 2.909 72 T HA 0.607 4.957 4.350 0.001 0.000 0.299 72 T C -1.863 172.807 174.700 -0.050 0.000 1.073 72 T CA -0.528 61.701 62.100 0.215 0.000 0.999 72 T CB 2.003 70.911 68.868 0.066 0.000 1.098 72 T HN 0.472 nan 8.240 nan 0.000 0.477 73 L N 2.171 123.099 121.223 -0.492 0.000 2.333 73 L HA 0.813 5.154 4.340 0.001 0.000 0.280 73 L C -0.697 175.910 176.870 -0.439 0.000 1.004 73 L CA 0.068 54.411 54.840 -0.828 0.000 0.820 73 L CB 1.803 42.826 42.059 -1.727 0.000 1.247 73 L HN 0.580 nan 8.230 nan 0.000 0.416 74 S N 5.340 120.866 115.700 -0.291 0.000 2.532 74 S HA 0.734 5.205 4.470 0.001 0.000 0.301 74 S C -0.637 173.812 174.600 -0.253 0.000 1.083 74 S CA -0.426 57.637 58.200 -0.227 0.000 1.025 74 S CB 1.378 64.485 63.200 -0.154 0.000 1.056 74 S HN 0.528 nan 8.310 nan 0.000 0.494 75 I N 3.004 123.392 120.570 -0.303 0.000 2.439 75 I HA 0.311 4.481 4.170 0.001 0.000 0.283 75 I C -0.481 175.436 176.117 -0.333 0.000 1.023 75 I CA -0.676 60.356 61.300 -0.447 0.000 1.100 75 I CB 1.417 39.082 38.000 -0.559 0.000 1.238 75 I HN 0.412 nan 8.210 nan 0.000 0.445 76 N N 4.686 123.201 118.700 -0.309 0.000 2.406 76 N HA 0.094 4.835 4.740 0.001 0.000 0.251 76 N C -0.057 175.321 175.510 -0.219 0.000 1.069 76 N CA 0.731 53.654 53.050 -0.212 0.000 0.947 76 N CB 0.792 39.184 38.487 -0.158 0.000 1.111 76 N HN 0.662 nan 8.380 nan 0.000 0.497 77 S N 2.409 118.001 115.700 -0.180 0.000 3.734 77 S HA -0.139 4.332 4.470 0.001 0.000 0.531 77 S C -0.387 174.095 174.600 -0.198 0.000 0.757 77 S CA -0.151 57.956 58.200 -0.155 0.000 1.388 77 S CB -1.358 61.768 63.200 -0.123 0.000 0.878 77 S HN 0.368 nan 8.310 nan 0.000 0.735 78 V N 5.163 124.949 119.914 -0.212 0.000 2.617 78 V HA 0.134 4.255 4.120 0.001 0.000 0.304 78 V C 1.016 176.966 176.094 -0.240 0.000 1.040 78 V CA 0.536 62.669 62.300 -0.279 0.000 1.149 78 V CB 0.633 32.291 31.823 -0.274 0.000 0.914 78 V HN 0.664 nan 8.190 nan 0.000 0.487 79 E N 2.646 122.684 120.200 -0.270 0.000 2.232 79 E HA 0.263 4.613 4.350 0.001 0.000 0.265 79 E C 1.184 177.632 176.600 -0.252 0.000 1.001 79 E CA 0.151 56.447 56.400 -0.174 0.000 0.870 79 E CB 1.308 30.946 29.700 -0.103 0.000 1.175 79 E HN 0.805 nan 8.360 nan 0.000 0.407 80 T N -2.027 112.508 114.554 -0.032 0.000 2.881 80 T HA -0.206 4.145 4.350 0.001 0.000 0.270 80 T C 1.341 176.098 174.700 0.094 0.000 1.068 80 T CA 1.575 63.774 62.100 0.165 0.000 1.131 80 T CB -0.213 68.811 68.868 0.260 0.000 0.871 80 T HN 0.645 nan 8.240 nan 0.000 0.479 81 E N 1.017 121.232 120.200 0.025 0.000 2.516 81 E HA -0.104 4.247 4.350 0.001 0.000 0.199 81 E C 0.808 177.434 176.600 0.042 0.000 1.069 81 E CA 0.762 57.197 56.400 0.058 0.000 0.876 81 E CB -0.228 29.508 29.700 0.060 0.000 0.843 81 E HN 0.438 nan 8.360 nan 0.000 0.530 82 D N 0.376 120.718 120.400 -0.097 0.000 2.333 82 D HA 0.034 4.675 4.640 0.001 0.000 0.208 82 D C -0.215 176.111 176.300 0.043 0.000 0.984 82 D CA 0.164 54.167 54.000 0.004 0.000 0.873 82 D CB -0.108 40.607 40.800 -0.142 0.000 0.935 82 D HN 0.117 nan 8.370 nan 0.000 0.521 83 F N 1.046 121.097 119.950 0.168 0.000 2.578 83 F HA 0.413 4.940 4.527 0.001 0.000 0.376 83 F C 1.624 177.487 175.800 0.105 0.000 1.085 83 F CA 0.494 58.579 58.000 0.141 0.000 1.260 83 F CB 0.605 39.653 39.000 0.080 0.000 1.095 83 F HN -0.023 nan 8.300 nan 0.000 0.573 84 G N 2.652 111.624 108.800 0.285 0.000 2.356 84 G HA2 0.236 4.197 3.960 0.001 0.000 0.266 84 G HA3 0.236 4.197 3.960 0.001 0.000 0.266 84 G C -1.576 173.329 174.900 0.007 0.000 1.312 84 G CA -1.169 43.977 45.100 0.077 0.000 0.922 84 G HN 0.238 nan 8.290 nan 0.000 0.480 85 M N 0.188 119.681 119.600 -0.179 0.000 2.363 85 M HA 0.590 5.070 4.480 0.001 0.000 0.343 85 M C -1.347 174.612 176.300 -0.569 0.000 1.165 85 M CA -0.476 54.657 55.300 -0.280 0.000 1.046 85 M CB 1.159 33.573 32.600 -0.310 0.000 1.648 85 M HN 0.505 nan 8.290 nan 0.000 0.452 86 Y N 1.727 121.860 120.300 -0.277 0.000 2.376 86 Y HA 0.604 5.155 4.550 0.001 0.000 0.340 86 Y C -0.838 174.907 175.900 -0.258 0.000 0.965 86 Y CA -0.415 57.645 58.100 -0.067 0.000 1.078 86 Y CB 1.607 40.133 38.460 0.110 0.000 1.193 86 Y HN 0.455 nan 8.280 nan 0.000 0.452 87 F N 1.767 121.956 119.950 0.399 0.000 2.563 87 F HA 0.641 5.169 4.527 0.001 0.000 0.316 87 F C -0.101 175.850 175.800 0.251 0.000 1.076 87 F CA -1.239 56.946 58.000 0.307 0.000 0.921 87 F CB 1.293 40.431 39.000 0.230 0.000 1.209 87 F HN 0.534 nan 8.300 nan 0.000 0.462 88 c N 0.968 119.629 118.600 0.102 0.000 2.358 88 c HA 0.835 5.405 4.570 0.001 0.000 0.354 88 c C -0.664 173.353 174.090 -0.123 0.000 1.183 88 c CA -0.626 55.444 56.329 -0.432 0.000 2.150 88 c CB 1.478 43.350 42.510 -1.063 0.000 2.361 88 c HN 0.870 nan 8.230 nan 0.000 0.535 89 Q N 1.318 120.948 119.800 -0.283 0.000 2.289 89 Q HA 0.462 4.803 4.340 0.001 0.000 0.270 89 Q C -1.565 174.175 176.000 -0.434 0.000 1.038 89 Q CA -0.038 55.533 55.803 -0.387 0.000 0.812 89 Q CB 2.319 30.810 28.738 -0.410 0.000 1.300 89 Q HN 0.974 nan 8.270 nan 0.000 0.427 90 Q N 0.678 120.226 119.800 -0.420 0.000 2.274 90 Q HA 0.534 4.875 4.340 0.001 0.000 0.260 90 Q C -0.440 175.366 176.000 -0.323 0.000 0.974 90 Q CA -0.391 55.184 55.803 -0.381 0.000 0.876 90 Q CB 1.852 30.418 28.738 -0.287 0.000 1.297 90 Q HN 0.517 nan 8.270 nan 0.000 0.446 91 S N 0.693 116.220 115.700 -0.287 0.000 2.846 91 S HA 0.157 4.627 4.470 0.001 0.000 0.249 91 S C 0.510 175.124 174.600 0.023 0.000 1.028 91 S CA -0.146 57.817 58.200 -0.395 0.000 1.043 91 S CB -0.203 62.687 63.200 -0.517 0.000 0.990 91 S HN 0.681 nan 8.310 nan 0.000 0.564 92 N N 2.114 120.835 118.700 0.036 0.000 2.142 92 N HA 0.055 4.795 4.740 0.001 0.000 0.186 92 N C -0.111 175.494 175.510 0.159 0.000 1.023 92 N CA 1.049 54.156 53.050 0.095 0.000 0.852 92 N CB 0.195 38.708 38.487 0.042 0.000 0.998 92 N HN 0.375 nan 8.380 nan 0.000 0.424 93 S N -1.377 114.431 115.700 0.181 0.000 2.548 93 S HA 0.218 4.689 4.470 0.001 0.000 0.286 93 S C -1.724 173.022 174.600 0.243 0.000 1.098 93 S CA -0.765 57.546 58.200 0.186 0.000 0.930 93 S CB 1.264 64.514 63.200 0.083 0.000 1.070 93 S HN 0.258 nan 8.310 nan 0.000 0.480 94 W N 6.295 127.613 121.300 0.030 0.000 2.433 94 W HA 0.331 4.993 4.660 0.002 0.000 0.331 94 W C -2.668 173.810 176.519 -0.069 0.000 1.110 94 W CA -1.493 55.799 57.345 -0.088 0.000 1.450 94 W CB 0.362 29.733 29.460 -0.149 0.000 1.348 94 W HN 0.450 nan 8.180 nan 0.000 0.415 95 P HA 0.249 nan 4.420 nan 0.000 0.299 95 P C -1.296 175.511 177.300 -0.823 0.000 1.323 95 P CA -0.472 61.558 63.100 -1.784 0.000 0.896 95 P CB 1.514 32.476 31.700 -1.230 0.000 1.081 96 Y N 0.970 120.758 120.300 -0.853 0.000 2.511 96 Y HA 0.292 4.842 4.550 0.001 0.000 0.332 96 Y C 1.621 177.263 175.900 -0.430 0.000 1.177 96 Y CA -0.127 57.734 58.100 -0.398 0.000 1.422 96 Y CB -0.041 38.291 38.460 -0.215 0.000 1.271 96 Y HN 0.358 nan 8.280 nan 0.000 0.550 97 T N -0.108 114.309 114.554 -0.228 0.000 2.916 97 T HA 0.803 5.153 4.350 0.001 0.000 0.292 97 T C -1.013 173.470 174.700 -0.363 0.000 1.064 97 T CA -0.926 61.043 62.100 -0.220 0.000 1.011 97 T CB 1.562 70.351 68.868 -0.131 0.000 1.152 97 T HN 0.201 nan 8.240 nan 0.000 0.510 98 F N -0.120 119.775 119.950 -0.091 0.000 2.538 98 F HA 0.695 5.223 4.527 0.001 0.000 0.325 98 F C 1.139 176.925 175.800 -0.024 0.000 1.066 98 F CA -0.645 57.309 58.000 -0.077 0.000 0.946 98 F CB 1.863 40.781 39.000 -0.137 0.000 1.199 98 F HN 1.010 nan 8.300 nan 0.000 0.473 99 G N 0.058 108.991 108.800 0.221 0.000 2.599 99 G HA2 0.384 4.344 3.960 0.001 0.000 0.264 99 G HA3 0.384 4.344 3.960 0.001 0.000 0.264 99 G C 0.946 176.012 174.900 0.276 0.000 1.200 99 G CA -0.253 44.951 45.100 0.174 0.000 0.896 99 G HN 0.937 nan 8.290 nan 0.000 0.536 100 G N -1.172 107.747 108.800 0.199 0.000 2.559 100 G HA2 0.449 4.410 3.960 0.001 0.000 0.216 100 G HA3 0.449 4.410 3.960 0.001 0.000 0.216 100 G C 0.997 176.032 174.900 0.225 0.000 1.126 100 G CA 0.995 46.214 45.100 0.198 0.000 0.778 100 G HN 1.988 nan 8.290 nan 0.000 0.543 101 G N -2.115 106.786 108.800 0.168 0.000 2.650 101 G HA2 0.173 4.134 3.960 0.001 0.000 0.686 101 G HA3 0.173 4.134 3.960 0.001 0.000 0.686 101 G C -0.631 174.224 174.900 -0.075 0.000 1.205 101 G CA -0.382 44.627 45.100 -0.152 0.000 0.781 101 G HN 0.550 nan 8.290 nan 0.000 0.648 102 T N 1.787 116.286 114.554 -0.092 0.000 2.824 102 T HA 0.561 4.912 4.350 0.001 0.000 0.282 102 T C 0.173 174.892 174.700 0.032 0.000 0.993 102 T CA -0.579 61.539 62.100 0.030 0.000 0.967 102 T CB 1.694 70.630 68.868 0.113 0.000 0.960 102 T HN 0.672 nan 8.240 nan 0.000 0.441 103 K N 3.673 124.098 120.400 0.042 0.000 2.227 103 K HA 0.460 4.781 4.320 0.001 0.000 0.280 103 K C -0.907 175.776 176.600 0.139 0.000 1.041 103 K CA -0.621 55.707 56.287 0.070 0.000 0.905 103 K CB 0.648 33.172 32.500 0.040 0.000 1.068 103 K HN 0.470 nan 8.250 nan 0.000 0.470 104 L N 5.723 127.088 121.223 0.236 0.000 2.280 104 L HA 0.343 4.684 4.340 0.001 0.000 0.287 104 L C -0.678 176.418 176.870 0.376 0.000 1.023 104 L CA -0.212 54.803 54.840 0.292 0.000 0.819 104 L CB 1.063 43.339 42.059 0.362 0.000 1.212 104 L HN 0.845 nan 8.230 nan 0.000 0.420 105 E N 4.694 125.041 120.200 0.246 0.000 2.408 105 E HA 0.346 4.697 4.350 0.001 0.000 0.275 105 E C -0.686 175.735 176.600 -0.299 0.000 0.935 105 E CA -1.032 55.350 56.400 -0.030 0.000 0.775 105 E CB 2.386 32.050 29.700 -0.061 0.000 1.277 105 E HN 0.321 nan 8.360 nan 0.000 0.455 106 I N 2.326 122.372 120.570 -0.874 0.000 2.741 106 I HA -0.046 4.125 4.170 0.001 0.000 0.288 106 I C 0.580 176.551 176.117 -0.244 0.000 1.192 106 I CA 0.748 61.644 61.300 -0.673 0.000 1.426 106 I CB 0.259 37.796 38.000 -0.772 0.000 1.367 106 I HN 0.680 nan 8.210 nan 0.000 0.563 107 K N 0.000 120.336 120.400 -0.106 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543