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 1j1p_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ ANSWPYTFGG 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 0.000 176.273 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.962 54.000 -0.063 0.000 0.868 1 D CB 0.000 40.739 40.800 -0.101 0.000 0.688 2 I N 1.095 121.635 120.570 -0.050 0.000 2.452 2 I HA 0.160 4.330 4.170 0.001 0.000 0.287 2 I C 0.101 176.194 176.117 -0.040 0.000 1.079 2 I CA -0.363 60.916 61.300 -0.035 0.000 1.387 2 I CB 0.769 38.748 38.000 -0.036 0.000 1.404 2 I HN -0.033 nan 8.210 nan 0.000 0.522 3 V N 8.037 127.940 119.914 -0.020 0.000 2.439 3 V HA 0.354 4.475 4.120 0.001 0.000 0.282 3 V C 0.149 176.241 176.094 -0.003 0.000 1.039 3 V CA -0.550 61.744 62.300 -0.010 0.000 0.913 3 V CB 1.526 33.350 31.823 0.002 0.000 0.983 3 V HN 0.460 nan 8.190 nan 0.000 0.460 4 L N 4.434 125.655 121.223 -0.004 0.000 2.313 4 L HA 0.555 4.895 4.340 0.001 0.000 0.283 4 L C 0.000 176.892 176.870 0.036 0.000 1.013 4 L CA -0.189 54.650 54.840 -0.001 0.000 0.816 4 L CB 1.870 43.902 42.059 -0.045 0.000 1.236 4 L HN 0.570 nan 8.230 nan 0.000 0.419 5 T N 2.714 117.298 114.554 0.051 0.000 2.772 5 T HA 0.369 4.720 4.350 0.001 0.000 0.288 5 T C -0.342 174.412 174.700 0.089 0.000 0.994 5 T CA -0.541 61.599 62.100 0.067 0.000 0.951 5 T CB 1.400 70.303 68.868 0.059 0.000 0.933 5 T HN 0.478 nan 8.240 nan 0.000 0.447 6 Q N 1.861 121.722 119.800 0.101 0.000 2.245 6 Q HA 0.704 5.045 4.340 0.001 0.000 0.256 6 Q C -0.411 175.653 176.000 0.108 0.000 0.942 6 Q CA -0.790 55.092 55.803 0.131 0.000 0.896 6 Q CB 1.730 30.558 28.738 0.150 0.000 1.272 6 Q HN 0.804 nan 8.270 nan 0.000 0.442 7 S N 1.003 116.773 115.700 0.116 0.000 2.537 7 S HA 0.666 5.137 4.470 0.001 0.000 0.270 7 S C -2.867 171.778 174.600 0.075 0.000 1.142 7 S CA -1.320 56.929 58.200 0.082 0.000 0.870 7 S CB 2.052 65.293 63.200 0.068 0.000 1.112 7 S HN 0.351 nan 8.310 nan 0.000 0.466 8 P HA 0.398 nan 4.420 nan 0.000 0.277 8 P C 0.775 178.102 177.300 0.045 0.000 1.271 8 P CA -0.433 62.692 63.100 0.042 0.000 0.795 8 P CB 0.812 32.529 31.700 0.028 0.000 1.101 9 A N 0.772 123.614 122.820 0.038 0.000 1.969 9 A HA 0.044 4.365 4.320 0.001 0.000 0.218 9 A C 1.102 178.703 177.584 0.028 0.000 1.169 9 A CA 1.872 53.929 52.037 0.034 0.000 0.635 9 A CB -1.166 17.853 19.000 0.030 0.000 0.810 9 A HN 0.745 nan 8.150 nan 0.000 0.445 10 T N -3.389 111.181 114.554 0.027 0.000 2.916 10 T HA 0.587 4.937 4.350 0.001 0.000 0.305 10 T C -1.241 173.476 174.700 0.028 0.000 1.119 10 T CA -0.631 61.486 62.100 0.028 0.000 1.008 10 T CB 1.621 70.500 68.868 0.019 0.000 1.129 10 T HN 0.514 nan 8.240 nan 0.000 0.480 11 L N 1.722 122.966 121.223 0.036 0.000 2.476 11 L HA 0.715 5.056 4.340 0.001 0.000 0.269 11 L C -0.864 176.033 176.870 0.045 0.000 0.965 11 L CA -0.247 54.612 54.840 0.032 0.000 0.845 11 L CB 2.338 44.410 42.059 0.023 0.000 1.259 11 L HN 0.895 nan 8.230 nan 0.000 0.403 12 S N 3.437 119.153 115.700 0.027 0.000 2.462 12 S HA 0.852 5.322 4.470 0.001 0.000 0.294 12 S C -0.829 173.797 174.600 0.044 0.000 1.144 12 S CA -0.495 57.718 58.200 0.022 0.000 1.088 12 S CB 1.708 64.901 63.200 -0.011 0.000 1.009 12 S HN 0.582 nan 8.310 nan 0.000 0.484 13 V N 3.022 122.992 119.914 0.093 0.000 3.049 13 V HA 0.585 4.706 4.120 0.001 0.000 0.309 13 V C -0.717 175.470 176.094 0.155 0.000 1.148 13 V CA -0.467 61.899 62.300 0.111 0.000 0.990 13 V CB 2.592 34.484 31.823 0.115 0.000 1.039 13 V HN 0.853 nan 8.190 nan 0.000 0.430 14 T N 6.999 121.614 114.554 0.102 0.000 2.806 14 T HA 0.455 4.805 4.350 0.001 0.000 0.290 14 T C -2.728 172.043 174.700 0.119 0.000 0.966 14 T CA -0.885 61.278 62.100 0.106 0.000 1.060 14 T CB 1.377 70.275 68.868 0.049 0.000 0.927 14 T HN 0.583 nan 8.240 nan 0.000 0.485 15 P HA 0.159 nan 4.420 nan 0.000 0.263 15 P C 1.061 178.373 177.300 0.020 0.000 1.175 15 P CA 1.104 64.254 63.100 0.083 0.000 0.761 15 P CB 0.282 32.047 31.700 0.108 0.000 0.794 16 G N 1.852 110.635 108.800 -0.027 0.000 2.284 16 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 16 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 16 G C 0.339 175.212 174.900 -0.044 0.000 1.009 16 G CA -0.453 44.626 45.100 -0.035 0.000 0.625 16 G HN 0.534 nan 8.290 nan 0.000 0.501 17 N N 0.953 119.632 118.700 -0.034 0.000 2.493 17 N HA 0.629 5.370 4.740 0.001 0.000 0.275 17 N C -0.120 175.347 175.510 -0.072 0.000 1.186 17 N CA 0.226 53.252 53.050 -0.041 0.000 0.978 17 N CB 1.408 39.884 38.487 -0.018 0.000 1.184 17 N HN 0.282 nan 8.380 nan 0.000 0.487 18 S N -0.187 115.466 115.700 -0.078 0.000 2.608 18 S HA 0.693 5.163 4.470 0.001 0.000 0.291 18 S C 0.044 174.583 174.600 -0.101 0.000 1.146 18 S CA -0.780 57.354 58.200 -0.109 0.000 1.043 18 S CB 1.398 64.534 63.200 -0.106 0.000 1.037 18 S HN 0.411 nan 8.310 nan 0.000 0.520 19 V N -0.943 118.890 119.914 -0.136 0.000 3.159 19 V HA 0.922 5.043 4.120 0.001 0.000 0.308 19 V C -0.716 175.284 176.094 -0.157 0.000 1.190 19 V CA -0.679 61.546 62.300 -0.126 0.000 1.037 19 V CB 1.940 33.687 31.823 -0.126 0.000 1.060 19 V HN 0.697 nan 8.190 nan 0.000 0.437 20 S N 2.166 117.786 115.700 -0.133 0.000 2.571 20 S HA 0.780 5.251 4.470 0.001 0.000 0.284 20 S C -0.860 173.664 174.600 -0.126 0.000 1.128 20 S CA -0.606 57.508 58.200 -0.144 0.000 0.970 20 S CB 1.317 64.460 63.200 -0.094 0.000 1.039 20 S HN 0.762 nan 8.310 nan 0.000 0.485 21 L N 2.159 123.273 121.223 -0.182 0.000 2.329 21 L HA 0.664 5.005 4.340 0.001 0.000 0.279 21 L C 0.234 177.131 176.870 0.045 0.000 1.014 21 L CA -0.655 54.129 54.840 -0.095 0.000 0.814 21 L CB 1.840 43.792 42.059 -0.177 0.000 1.257 21 L HN 0.569 nan 8.230 nan 0.000 0.424 22 S N 1.594 117.392 115.700 0.164 0.000 2.525 22 S HA 0.570 5.041 4.470 0.001 0.000 0.290 22 S C -0.882 173.937 174.600 0.364 0.000 1.152 22 S CA -0.455 57.898 58.200 0.254 0.000 1.072 22 S CB 1.395 64.683 63.200 0.148 0.000 1.027 22 S HN 0.750 nan 8.310 nan 0.000 0.500 23 c N 5.966 124.803 118.600 0.394 0.000 2.505 23 c HA 0.696 5.267 4.570 0.001 0.000 0.342 23 c C -0.716 173.527 174.090 0.255 0.000 1.121 23 c CA -0.628 55.854 56.329 0.255 0.000 1.306 23 c CB 0.341 42.883 42.510 0.053 0.000 1.897 23 c HN 1.082 nan 8.230 nan 0.000 0.446 24 R N 4.470 125.073 120.500 0.171 0.000 2.562 24 R HA 0.791 5.132 4.340 0.001 0.000 0.298 24 R C -0.462 175.912 176.300 0.122 0.000 0.961 24 R CA -0.144 56.058 56.100 0.169 0.000 0.881 24 R CB 1.674 32.042 30.300 0.113 0.000 1.159 24 R HN 0.903 nan 8.270 nan 0.000 0.450 25 A N 1.935 124.845 122.820 0.150 0.000 2.303 25 A HA 0.274 4.595 4.320 0.001 0.000 0.317 25 A C 0.885 178.510 177.584 0.068 0.000 1.149 25 A CA -0.383 51.707 52.037 0.088 0.000 0.822 25 A CB 1.258 20.322 19.000 0.107 0.000 1.131 25 A HN 0.964 nan 8.150 nan 0.000 0.493 26 S N 0.721 116.444 115.700 0.039 0.000 2.474 26 S HA -0.016 4.455 4.470 0.001 0.000 0.235 26 S C 0.564 175.183 174.600 0.032 0.000 0.997 26 S CA 1.094 59.312 58.200 0.030 0.000 0.949 26 S CB -0.533 62.677 63.200 0.017 0.000 0.766 26 S HN 0.926 nan 8.310 nan 0.000 0.517 27 Q N -0.371 119.453 119.800 0.040 0.000 2.482 27 Q HA 0.602 4.943 4.340 0.001 0.000 0.286 27 Q C -1.017 175.021 176.000 0.062 0.000 1.007 27 Q CA -0.905 54.922 55.803 0.041 0.000 0.801 27 Q CB 1.143 29.900 28.738 0.030 0.000 1.455 27 Q HN -0.015 nan 8.270 nan 0.000 0.398 28 S N 0.740 116.476 115.700 0.060 0.000 2.537 28 S HA 0.214 4.685 4.470 0.001 0.000 0.286 28 S C 0.559 175.214 174.600 0.091 0.000 1.299 28 S CA -0.236 58.012 58.200 0.081 0.000 1.067 28 S CB -0.175 63.058 63.200 0.056 0.000 0.864 28 S HN 0.616 nan 8.310 nan 0.000 0.494 29 I N 2.266 122.920 120.570 0.141 0.000 3.966 29 I HA 0.488 4.658 4.170 0.001 0.000 0.324 29 I C 1.018 177.222 176.117 0.144 0.000 1.517 29 I CA -0.288 61.077 61.300 0.108 0.000 1.117 29 I CB -0.437 37.584 38.000 0.036 0.000 1.190 29 I HN 0.839 nan 8.210 nan 0.000 0.466 30 G N 4.094 112.996 108.800 0.170 0.000 2.602 30 G HA2 -0.439 3.521 3.960 0.001 0.000 0.310 30 G HA3 -0.439 3.521 3.960 0.001 0.000 0.310 30 G C 0.553 175.607 174.900 0.258 0.000 1.183 30 G CA 0.955 46.150 45.100 0.159 0.000 0.979 30 G HN 0.745 nan 8.290 nan 0.000 0.545 31 N N 1.368 120.190 118.700 0.204 0.000 2.200 31 N HA 0.095 4.836 4.740 0.001 0.000 0.224 31 N C 0.323 175.904 175.510 0.117 0.000 1.179 31 N CA 0.280 53.474 53.050 0.241 0.000 0.877 31 N CB -0.187 38.415 38.487 0.191 0.000 1.072 31 N HN 0.466 nan 8.380 nan 0.000 0.519 32 N N 1.342 120.055 118.700 0.022 0.000 3.111 32 N HA 0.049 4.790 4.740 0.001 0.000 0.302 32 N C -0.894 174.259 175.510 -0.596 0.000 1.317 32 N CA 0.055 53.015 53.050 -0.150 0.000 1.151 32 N CB 0.443 38.941 38.487 0.018 0.000 1.456 32 N HN 0.314 nan 8.380 nan 0.000 0.547 33 L N 1.527 122.210 121.223 -0.898 0.000 2.385 33 L HA 0.397 4.738 4.340 0.001 0.000 0.273 33 L C -0.917 175.270 176.870 -1.138 0.000 0.990 33 L CA -0.411 53.778 54.840 -1.086 0.000 0.821 33 L CB 1.528 42.676 42.059 -1.518 0.000 1.279 33 L HN 0.257 nan 8.230 nan 0.000 0.412 34 H N 3.010 121.757 119.070 -0.538 0.000 2.622 34 H HA 0.321 4.878 4.556 0.001 0.000 0.363 34 H C -1.506 173.578 175.328 -0.406 0.000 1.151 34 H CA -0.388 55.421 56.048 -0.399 0.000 1.184 34 H CB 1.550 31.102 29.762 -0.350 0.000 1.643 34 H HN 0.584 nan 8.280 nan 0.000 0.531 35 W N 1.729 122.986 121.300 -0.072 0.000 2.529 35 W HA 0.406 5.067 4.660 0.001 0.000 0.321 35 W C -0.823 175.608 176.519 -0.147 0.000 1.047 35 W CA -0.496 56.853 57.345 0.008 0.000 1.216 35 W CB 1.023 30.501 29.460 0.031 0.000 1.357 35 W HN 0.426 nan 8.180 nan 0.000 0.489 36 Y N 1.292 121.832 120.300 0.400 0.000 2.499 36 Y HA 0.361 4.912 4.550 0.001 0.000 0.347 36 Y C -0.014 176.003 175.900 0.195 0.000 0.987 36 Y CA -1.260 56.993 58.100 0.255 0.000 1.044 36 Y CB 2.245 40.855 38.460 0.251 0.000 1.245 36 Y HN 0.298 nan 8.280 nan 0.000 0.461 37 Q N 2.596 122.483 119.800 0.145 0.000 2.342 37 Q HA 0.471 4.812 4.340 0.001 0.000 0.267 37 Q C -1.636 174.333 176.000 -0.051 0.000 1.038 37 Q CA -0.885 54.790 55.803 -0.215 0.000 0.832 37 Q CB 2.087 30.617 28.738 -0.347 0.000 1.323 37 Q HN 0.804 nan 8.270 nan 0.000 0.448 38 Q N 3.127 122.870 119.800 -0.095 0.000 2.263 38 Q HA 0.377 4.718 4.340 0.001 0.000 0.266 38 Q C -1.736 174.248 176.000 -0.027 0.000 1.002 38 Q CA -0.535 55.276 55.803 0.014 0.000 0.790 38 Q CB 1.694 30.522 28.738 0.149 0.000 1.272 38 Q HN 0.529 nan 8.270 nan 0.000 0.435 39 K N 1.263 121.652 120.400 -0.020 0.000 2.118 39 K HA 0.401 4.722 4.320 0.001 0.000 0.254 39 K C -0.319 176.262 176.600 -0.032 0.000 0.961 39 K CA -0.674 55.606 56.287 -0.011 0.000 0.876 39 K CB 1.586 34.096 32.500 0.017 0.000 1.077 39 K HN 0.780 nan 8.250 nan 0.000 0.440 40 S N 2.211 117.861 115.700 -0.083 0.000 2.573 40 S HA -0.093 4.378 4.470 0.001 0.000 0.297 40 S C 0.322 174.778 174.600 -0.240 0.000 1.280 40 S CA 0.076 58.111 58.200 -0.275 0.000 1.061 40 S CB -0.059 62.892 63.200 -0.414 0.000 0.812 40 S HN 0.890 nan 8.310 nan 0.000 0.500 41 H N -1.010 118.065 119.070 0.008 0.000 3.415 41 H HA -0.122 4.435 4.556 0.002 0.000 0.213 41 H C -0.257 175.071 175.328 0.001 0.000 1.091 41 H CA 1.619 57.669 56.048 0.003 0.000 1.182 41 H CB -2.035 27.732 29.762 0.007 0.000 1.160 41 H HN 0.914 nan 8.280 nan 0.000 0.319 42 E N 0.233 120.470 120.200 0.061 0.000 2.359 42 E HA 0.594 4.945 4.350 0.001 0.000 0.266 42 E C -0.192 176.412 176.600 0.006 0.000 0.920 42 E CA -0.770 55.654 56.400 0.040 0.000 0.788 42 E CB 1.880 31.604 29.700 0.040 0.000 1.279 42 E HN 0.029 nan 8.360 nan 0.000 0.438 43 S N 1.617 117.320 115.700 0.005 0.000 2.617 43 S HA 0.325 4.796 4.470 0.001 0.000 0.269 43 S C -2.250 172.349 174.600 -0.002 0.000 1.292 43 S CA -1.077 57.114 58.200 -0.015 0.000 1.010 43 S CB 0.341 63.537 63.200 -0.007 0.000 0.944 43 S HN 0.299 nan 8.310 nan 0.000 0.536 44 P HA 0.231 nan 4.420 nan 0.000 0.269 44 P C -0.574 176.823 177.300 0.162 0.000 1.215 44 P CA -0.197 62.933 63.100 0.050 0.000 0.780 44 P CB 0.439 32.079 31.700 -0.100 0.000 0.898 45 R N 2.404 123.042 120.500 0.230 0.000 2.513 45 R HA 0.421 4.761 4.340 0.001 0.000 0.301 45 R C -1.189 175.176 176.300 0.108 0.000 0.968 45 R CA -1.040 55.150 56.100 0.151 0.000 0.872 45 R CB 0.721 31.038 30.300 0.028 0.000 1.177 45 R HN 0.328 nan 8.270 nan 0.000 0.444 46 L N 5.835 127.035 121.223 -0.038 0.000 2.410 46 L HA 0.162 4.503 4.340 0.001 0.000 0.273 46 L C -0.071 176.646 176.870 -0.256 0.000 1.144 46 L CA 0.583 55.158 54.840 -0.442 0.000 0.863 46 L CB 0.792 42.622 42.059 -0.381 0.000 1.140 46 L HN 0.849 nan 8.230 nan 0.000 0.463 47 L N 5.366 126.438 121.223 -0.252 0.000 2.362 47 L HA 0.316 4.656 4.340 0.001 0.000 0.204 47 L C -0.052 176.769 176.870 -0.082 0.000 1.060 47 L CA 0.073 54.794 54.840 -0.198 0.000 0.827 47 L CB 0.155 42.050 42.059 -0.275 0.000 1.027 47 L HN 0.440 nan 8.230 nan 0.000 0.474 48 I N 0.879 121.445 120.570 -0.007 0.000 2.656 48 I HA 0.245 4.416 4.170 0.001 0.000 0.292 48 I C -0.759 175.406 176.117 0.081 0.000 1.144 48 I CA -0.476 60.876 61.300 0.086 0.000 1.038 48 I CB 2.105 40.227 38.000 0.203 0.000 1.244 48 I HN 0.141 nan 8.210 nan 0.000 0.420 49 K N 4.178 124.634 120.400 0.093 0.000 2.267 49 K HA 0.563 4.884 4.320 0.001 0.000 0.246 49 K C -1.101 175.589 176.600 0.151 0.000 0.954 49 K CA -0.603 55.761 56.287 0.128 0.000 0.824 49 K CB 1.424 33.954 32.500 0.051 0.000 1.167 49 K HN 0.338 nan 8.250 nan 0.000 0.431 50 Y N 1.018 121.367 120.300 0.081 0.000 3.037 50 Y HA -0.332 4.218 4.550 0.001 0.000 0.204 50 Y C 1.088 176.979 175.900 -0.015 0.000 1.275 50 Y CA 1.061 59.124 58.100 -0.062 0.000 1.066 50 Y CB -2.428 36.069 38.460 0.062 0.000 1.305 50 Y HN 1.065 nan 8.280 nan 0.000 0.499 51 A N -1.443 121.394 122.820 0.028 0.000 2.617 51 A HA -0.398 3.923 4.320 0.001 0.000 0.236 51 A C 1.722 179.465 177.584 0.265 0.000 0.514 51 A CA 2.970 55.135 52.037 0.213 0.000 1.126 51 A CB -2.026 17.186 19.000 0.353 0.000 1.393 51 A HN 1.723 nan 8.150 nan 0.000 0.693 52 S N -1.617 114.205 115.700 0.204 0.000 2.820 52 S HA 0.366 4.837 4.470 0.001 0.000 0.265 52 S C 0.086 174.765 174.600 0.132 0.000 1.043 52 S CA 0.464 58.760 58.200 0.159 0.000 1.245 52 S CB 0.045 63.324 63.200 0.130 0.000 1.187 52 S HN 0.730 nan 8.310 nan 0.000 0.673 53 Q N 2.367 122.259 119.800 0.154 0.000 2.296 53 Q HA 0.462 4.803 4.340 0.001 0.000 0.262 53 Q C -0.463 175.602 176.000 0.108 0.000 0.981 53 Q CA -0.103 55.781 55.803 0.134 0.000 0.905 53 Q CB 0.987 29.834 28.738 0.181 0.000 1.186 53 Q HN 0.312 nan 8.270 nan 0.000 0.399 54 S N 2.352 118.102 115.700 0.083 0.000 2.593 54 S HA 0.290 4.760 4.470 0.001 0.000 0.269 54 S C 0.088 174.721 174.600 0.055 0.000 1.334 54 S CA -0.341 57.899 58.200 0.067 0.000 1.015 54 S CB 0.513 63.747 63.200 0.058 0.000 0.912 54 S HN 0.382 nan 8.310 nan 0.000 0.541 55 I N 1.872 122.465 120.570 0.038 0.000 2.406 55 I HA 0.249 4.420 4.170 0.001 0.000 0.290 55 I C 0.562 176.692 176.117 0.022 0.000 0.999 55 I CA -0.447 60.865 61.300 0.021 0.000 1.124 55 I CB 1.472 39.465 38.000 -0.011 0.000 1.289 55 I HN 0.564 nan 8.210 nan 0.000 0.441 56 S N 4.069 119.783 115.700 0.022 0.000 2.546 56 S HA 0.344 4.815 4.470 0.001 0.000 0.290 56 S C 1.167 175.778 174.600 0.019 0.000 1.290 56 S CA 1.059 59.273 58.200 0.023 0.000 1.069 56 S CB 0.128 63.340 63.200 0.021 0.000 0.846 56 S HN 1.147 nan 8.310 nan 0.000 0.495 57 G N 3.862 112.677 108.800 0.024 0.000 2.176 57 G HA2 -0.177 3.784 3.960 0.001 0.000 0.232 57 G HA3 -0.177 3.784 3.960 0.001 0.000 0.232 57 G C 0.015 174.933 174.900 0.029 0.000 0.986 57 G CA 0.047 45.161 45.100 0.024 0.000 0.643 57 G HN 0.641 nan 8.290 nan 0.000 0.522 58 I N 1.684 122.275 120.570 0.034 0.000 2.437 58 I HA 0.389 4.560 4.170 0.001 0.000 0.298 58 I C -1.760 174.430 176.117 0.122 0.000 0.984 58 I CA -2.871 58.459 61.300 0.050 0.000 1.214 58 I CB 0.796 38.796 38.000 -0.000 0.000 1.365 58 I HN -0.154 nan 8.210 nan 0.000 0.469 59 P HA 0.107 nan 4.420 nan 0.000 0.266 59 P C 0.700 178.116 177.300 0.192 0.000 1.195 59 P CA 0.155 63.374 63.100 0.199 0.000 0.768 59 P CB 0.551 32.398 31.700 0.245 0.000 0.838 60 S N 2.136 117.886 115.700 0.083 0.000 2.469 60 S HA -0.156 4.315 4.470 0.001 0.000 0.238 60 S C 1.560 176.163 174.600 0.005 0.000 0.998 60 S CA 0.873 59.104 58.200 0.051 0.000 0.957 60 S CB -0.460 62.752 63.200 0.019 0.000 0.764 60 S HN 0.576 nan 8.310 nan 0.000 0.514 61 R N 0.244 120.701 120.500 -0.072 0.000 2.285 61 R HA 0.036 4.377 4.340 0.001 0.000 0.213 61 R C -0.385 175.729 176.300 -0.309 0.000 1.068 61 R CA 0.611 56.578 56.100 -0.222 0.000 1.004 61 R CB -0.499 29.599 30.300 -0.338 0.000 0.873 61 R HN 0.233 nan 8.270 nan 0.000 0.467 62 F N 2.049 121.961 119.950 -0.065 0.000 2.404 62 F HA 0.295 4.822 4.527 0.001 0.000 0.345 62 F C 0.443 176.195 175.800 -0.081 0.000 1.110 62 F CA -0.274 57.673 58.000 -0.088 0.000 1.130 62 F CB 1.615 40.583 39.000 -0.054 0.000 1.129 62 F HN 0.080 nan 8.300 nan 0.000 0.500 63 S N 1.507 117.239 115.700 0.053 0.000 2.556 63 S HA 0.920 5.391 4.470 0.001 0.000 0.271 63 S C -0.710 173.865 174.600 -0.040 0.000 1.135 63 S CA -0.826 57.383 58.200 0.016 0.000 0.858 63 S CB 1.745 64.939 63.200 -0.009 0.000 1.114 63 S HN 0.905 nan 8.310 nan 0.000 0.468 64 G N 0.369 109.176 108.800 0.012 0.000 2.519 64 G HA2 0.773 4.734 3.960 0.001 0.000 0.307 64 G HA3 0.773 4.734 3.960 0.001 0.000 0.307 64 G C -0.731 174.233 174.900 0.108 0.000 1.266 64 G CA -0.486 44.636 45.100 0.038 0.000 0.970 64 G HN 1.625 nan 8.290 nan 0.000 0.481 65 S N -0.985 114.807 115.700 0.154 0.000 2.625 65 S HA 0.953 5.423 4.470 0.001 0.000 0.271 65 S C -0.066 174.632 174.600 0.163 0.000 1.161 65 S CA 0.029 58.306 58.200 0.129 0.000 0.820 65 S CB 1.648 64.878 63.200 0.050 0.000 1.137 65 S HN 2.672 nan 8.310 nan 0.000 0.470 66 G N -0.015 108.807 108.800 0.037 0.000 2.497 66 G HA2 0.456 4.416 3.960 0.001 0.000 0.686 66 G HA3 0.456 4.416 3.960 0.001 0.000 0.686 66 G C -0.549 174.173 174.900 -0.297 0.000 1.288 66 G CA 0.099 45.082 45.100 -0.195 0.000 0.899 66 G HN 2.447 nan 8.290 nan 0.000 0.608 67 S N -1.147 114.153 115.700 -0.667 0.000 2.595 67 S HA 0.951 5.422 4.470 0.001 0.000 0.270 67 S C 1.083 175.403 174.600 -0.466 0.000 1.145 67 S CA 0.720 58.686 58.200 -0.390 0.000 0.825 67 S CB 1.262 64.407 63.200 -0.091 0.000 1.107 67 S HN 3.150 nan 8.310 nan 0.000 0.461 68 G N 1.583 110.334 108.800 -0.082 0.000 2.950 68 G HA2 -0.339 3.622 3.960 0.001 0.000 0.299 68 G HA3 -0.339 3.622 3.960 0.001 0.000 0.299 68 G C 0.924 175.871 174.900 0.079 0.000 1.310 68 G CA 1.568 46.662 45.100 -0.010 0.000 0.994 68 G HN 2.285 nan 8.290 nan 0.000 0.575 69 T N -2.492 112.032 114.554 -0.051 0.000 2.958 69 T HA 0.442 4.793 4.350 0.001 0.000 0.256 69 T C -0.014 174.718 174.700 0.054 0.000 0.983 69 T CA 1.124 63.286 62.100 0.104 0.000 0.924 69 T CB 0.747 69.651 68.868 0.060 0.000 1.136 69 T HN 0.414 nan 8.240 nan 0.000 0.506 70 D N 1.191 121.424 120.400 -0.278 0.000 2.344 70 D HA 0.644 5.285 4.640 0.001 0.000 0.239 70 D C -1.231 174.791 176.300 -0.463 0.000 1.064 70 D CA -0.341 53.548 54.000 -0.185 0.000 0.829 70 D CB 1.037 41.769 40.800 -0.113 0.000 1.129 70 D HN 0.237 nan 8.370 nan 0.000 0.506 71 F N 0.163 120.184 119.950 0.118 0.000 2.603 71 F HA 0.639 5.167 4.527 0.001 0.000 0.317 71 F C 0.560 176.542 175.800 0.304 0.000 1.066 71 F CA -0.861 57.261 58.000 0.203 0.000 0.941 71 F CB 2.205 41.338 39.000 0.222 0.000 1.291 71 F HN 0.078 nan 8.300 nan 0.000 0.472 72 T N -0.007 114.822 114.554 0.458 0.000 2.916 72 T HA 0.700 5.051 4.350 0.001 0.000 0.305 72 T C -1.831 172.812 174.700 -0.094 0.000 1.119 72 T CA -0.732 61.495 62.100 0.213 0.000 1.008 72 T CB 1.770 70.673 68.868 0.058 0.000 1.129 72 T HN 0.636 nan 8.240 nan 0.000 0.480 73 L N 2.014 122.875 121.223 -0.604 0.000 2.313 73 L HA 0.790 5.131 4.340 0.001 0.000 0.283 73 L C -0.608 175.974 176.870 -0.480 0.000 1.013 73 L CA -0.003 54.283 54.840 -0.924 0.000 0.816 73 L CB 1.853 42.825 42.059 -1.812 0.000 1.236 73 L HN 0.889 nan 8.230 nan 0.000 0.419 74 S N 5.670 121.187 115.700 -0.305 0.000 2.501 74 S HA 0.713 5.184 4.470 0.001 0.000 0.301 74 S C -0.524 173.929 174.600 -0.246 0.000 1.096 74 S CA -0.441 57.620 58.200 -0.232 0.000 1.063 74 S CB 1.361 64.467 63.200 -0.157 0.000 1.042 74 S HN 0.518 nan 8.310 nan 0.000 0.494 75 I N 2.659 123.051 120.570 -0.297 0.000 2.439 75 I HA 0.307 4.478 4.170 0.001 0.000 0.283 75 I C -0.110 175.816 176.117 -0.318 0.000 1.023 75 I CA -0.367 60.675 61.300 -0.429 0.000 1.100 75 I CB 1.361 39.048 38.000 -0.520 0.000 1.238 75 I HN 0.591 nan 8.210 nan 0.000 0.445 76 N N 5.269 123.795 118.700 -0.289 0.000 2.401 76 N HA 0.134 4.875 4.740 0.001 0.000 0.255 76 N C -0.108 175.279 175.510 -0.205 0.000 1.110 76 N CA 0.029 52.959 53.050 -0.200 0.000 0.949 76 N CB 0.519 38.914 38.487 -0.152 0.000 1.110 76 N HN 0.787 nan 8.380 nan 0.000 0.490 77 S N 0.781 116.379 115.700 -0.169 0.000 3.590 77 S HA -0.150 4.321 4.470 0.001 0.000 0.527 77 S C -0.110 174.375 174.600 -0.192 0.000 0.745 77 S CA -0.334 57.779 58.200 -0.146 0.000 1.392 77 S CB -2.276 60.856 63.200 -0.113 0.000 0.906 77 S HN 0.306 nan 8.310 nan 0.000 0.760 78 V N 3.432 123.225 119.914 -0.202 0.000 2.694 78 V HA 0.207 4.328 4.120 0.001 0.000 0.306 78 V C 1.042 176.990 176.094 -0.242 0.000 1.054 78 V CA 0.404 62.546 62.300 -0.264 0.000 1.161 78 V CB 0.450 32.126 31.823 -0.245 0.000 0.916 78 V HN 0.806 nan 8.190 nan 0.000 0.490 79 E N 2.083 122.107 120.200 -0.293 0.000 2.249 79 E HA 0.294 4.645 4.350 0.001 0.000 0.263 79 E C 1.197 177.582 176.600 -0.357 0.000 0.950 79 E CA 0.137 56.406 56.400 -0.219 0.000 0.827 79 E CB 1.604 31.221 29.700 -0.137 0.000 1.220 79 E HN 0.834 nan 8.360 nan 0.000 0.411 80 T N -1.414 113.041 114.554 -0.166 0.000 2.803 80 T HA -0.182 4.169 4.350 0.001 0.000 0.269 80 T C 1.085 175.732 174.700 -0.089 0.000 1.052 80 T CA 1.399 63.466 62.100 -0.055 0.000 1.136 80 T CB -0.059 68.908 68.868 0.164 0.000 0.864 80 T HN 0.297 nan 8.240 nan 0.000 0.467 81 E N 1.320 121.480 120.200 -0.066 0.000 2.472 81 E HA -0.018 4.333 4.350 0.001 0.000 0.200 81 E C 1.418 178.020 176.600 0.004 0.000 1.046 81 E CA 0.735 57.139 56.400 0.006 0.000 0.871 81 E CB -0.125 29.594 29.700 0.032 0.000 0.806 81 E HN 0.607 nan 8.360 nan 0.000 0.533 82 D N -0.480 119.831 120.400 -0.147 0.000 2.350 82 D HA -0.011 4.630 4.640 0.001 0.000 0.213 82 D C -0.273 176.053 176.300 0.044 0.000 1.031 82 D CA 0.133 54.133 54.000 0.001 0.000 0.861 82 D CB 0.071 40.819 40.800 -0.087 0.000 0.926 82 D HN 0.099 nan 8.370 nan 0.000 0.520 83 F N 1.250 121.302 119.950 0.170 0.000 2.538 83 F HA 0.451 4.979 4.527 0.001 0.000 0.371 83 F C 1.570 177.435 175.800 0.110 0.000 1.087 83 F CA 0.175 58.262 58.000 0.146 0.000 1.250 83 F CB 0.769 39.819 39.000 0.084 0.000 1.110 83 F HN -0.047 nan 8.300 nan 0.000 0.570 84 G N 2.624 111.604 108.800 0.300 0.000 2.351 84 G HA2 0.257 4.218 3.960 0.001 0.000 0.279 84 G HA3 0.257 4.218 3.960 0.001 0.000 0.279 84 G C -1.532 173.381 174.900 0.022 0.000 1.297 84 G CA -1.177 43.979 45.100 0.093 0.000 0.886 84 G HN 0.216 nan 8.290 nan 0.000 0.493 85 M N 0.022 119.539 119.600 -0.138 0.000 2.367 85 M HA 0.609 5.090 4.480 0.001 0.000 0.339 85 M C -1.281 174.721 176.300 -0.498 0.000 1.177 85 M CA -0.478 54.682 55.300 -0.233 0.000 1.068 85 M CB 1.003 33.473 32.600 -0.216 0.000 1.602 85 M HN 0.502 nan 8.290 nan 0.000 0.457 86 Y N 1.574 121.708 120.300 -0.276 0.000 2.361 86 Y HA 0.569 5.120 4.550 0.001 0.000 0.337 86 Y C -0.994 174.794 175.900 -0.186 0.000 0.965 86 Y CA -0.484 57.589 58.100 -0.046 0.000 1.091 86 Y CB 1.573 40.094 38.460 0.101 0.000 1.182 86 Y HN 0.450 nan 8.280 nan 0.000 0.450 87 F N 2.134 122.331 119.950 0.412 0.000 2.551 87 F HA 0.632 5.160 4.527 0.001 0.000 0.316 87 F C -0.124 175.834 175.800 0.262 0.000 1.089 87 F CA -1.237 56.950 58.000 0.312 0.000 0.915 87 F CB 1.330 40.455 39.000 0.208 0.000 1.186 87 F HN 0.525 nan 8.300 nan 0.000 0.456 88 c N 1.370 120.045 118.600 0.125 0.000 2.365 88 c HA 0.839 5.410 4.570 0.001 0.000 0.349 88 c C -0.601 173.413 174.090 -0.127 0.000 1.191 88 c CA -0.634 55.436 56.329 -0.432 0.000 2.114 88 c CB 1.333 43.216 42.510 -1.045 0.000 2.367 88 c HN 0.891 nan 8.230 nan 0.000 0.530 89 Q N 1.357 120.995 119.800 -0.269 0.000 2.345 89 Q HA 0.518 4.859 4.340 0.001 0.000 0.275 89 Q C -1.561 174.209 176.000 -0.383 0.000 1.063 89 Q CA -0.107 55.463 55.803 -0.388 0.000 0.819 89 Q CB 2.330 30.749 28.738 -0.532 0.000 1.356 89 Q HN 0.956 nan 8.270 nan 0.000 0.418 90 Q N 0.947 120.516 119.800 -0.386 0.000 2.309 90 Q HA 0.756 5.097 4.340 0.001 0.000 0.264 90 Q C -1.116 174.699 176.000 -0.308 0.000 1.008 90 Q CA -0.398 55.208 55.803 -0.327 0.000 0.853 90 Q CB 1.988 30.565 28.738 -0.268 0.000 1.314 90 Q HN 0.555 nan 8.270 nan 0.000 0.448 91 A N 2.428 125.080 122.820 -0.280 0.000 2.616 91 A HA 0.212 4.533 4.320 0.001 0.000 0.294 91 A C 0.737 178.300 177.584 -0.036 0.000 1.091 91 A CA -0.092 51.654 52.037 -0.485 0.000 0.971 91 A CB -0.480 18.039 19.000 -0.802 0.000 1.222 91 A HN 0.869 nan 8.150 nan 0.000 0.521 92 N N 0.251 118.963 118.700 0.020 0.000 2.171 92 N HA -0.019 4.722 4.740 0.001 0.000 0.184 92 N C 0.268 175.871 175.510 0.155 0.000 1.021 92 N CA 1.603 54.706 53.050 0.087 0.000 0.854 92 N CB 0.159 38.672 38.487 0.043 0.000 0.994 92 N HN 0.280 nan 8.380 nan 0.000 0.426 93 S N -1.454 114.353 115.700 0.179 0.000 2.569 93 S HA 0.235 4.706 4.470 0.001 0.000 0.280 93 S C -1.796 172.969 174.600 0.274 0.000 1.111 93 S CA -0.810 57.513 58.200 0.205 0.000 0.887 93 S CB 1.327 64.590 63.200 0.104 0.000 1.095 93 S HN 0.245 nan 8.310 nan 0.000 0.476 94 W N 5.092 126.426 121.300 0.057 0.000 2.365 94 W HA 0.387 5.048 4.660 0.002 0.000 0.316 94 W C -2.424 174.072 176.519 -0.038 0.000 1.164 94 W CA -1.699 55.612 57.345 -0.056 0.000 1.204 94 W CB 0.720 30.099 29.460 -0.134 0.000 1.213 94 W HN 0.471 nan 8.180 nan 0.000 0.539 95 P HA 0.123 nan 4.420 nan 0.000 0.278 95 P C -1.088 175.743 177.300 -0.781 0.000 1.238 95 P CA -0.029 62.018 63.100 -1.755 0.000 0.794 95 P CB 0.972 31.873 31.700 -1.331 0.000 0.955 96 Y N 0.852 120.648 120.300 -0.840 0.000 2.480 96 Y HA 0.280 4.831 4.550 0.001 0.000 0.338 96 Y C 1.577 177.209 175.900 -0.448 0.000 1.220 96 Y CA -0.230 57.625 58.100 -0.409 0.000 1.430 96 Y CB -0.078 38.231 38.460 -0.252 0.000 1.311 96 Y HN 0.392 nan 8.280 nan 0.000 0.575 97 T N -0.306 114.104 114.554 -0.240 0.000 2.906 97 T HA 0.776 5.127 4.350 0.001 0.000 0.295 97 T C -1.068 173.429 174.700 -0.339 0.000 1.075 97 T CA -0.917 61.048 62.100 -0.224 0.000 1.005 97 T CB 1.482 70.271 68.868 -0.132 0.000 1.136 97 T HN 0.197 nan 8.240 nan 0.000 0.498 98 F N 0.134 120.030 119.950 -0.089 0.000 2.507 98 F HA 0.713 5.241 4.527 0.001 0.000 0.327 98 F C 1.179 176.970 175.800 -0.014 0.000 1.068 98 F CA -0.533 57.425 58.000 -0.070 0.000 0.965 98 F CB 1.830 40.758 39.000 -0.121 0.000 1.192 98 F HN 1.017 nan 8.300 nan 0.000 0.476 99 G N 0.008 108.958 108.800 0.251 0.000 2.562 99 G HA2 0.388 4.349 3.960 0.001 0.000 0.275 99 G HA3 0.388 4.349 3.960 0.001 0.000 0.275 99 G C 0.936 176.012 174.900 0.292 0.000 1.196 99 G CA -0.281 44.932 45.100 0.188 0.000 0.908 99 G HN 0.929 nan 8.290 nan 0.000 0.524 100 G N -1.237 107.687 108.800 0.207 0.000 2.598 100 G HA2 0.448 4.409 3.960 0.001 0.000 0.215 100 G HA3 0.448 4.409 3.960 0.001 0.000 0.215 100 G C 1.026 176.071 174.900 0.241 0.000 1.131 100 G CA 0.990 46.218 45.100 0.213 0.000 0.785 100 G HN 1.986 nan 8.290 nan 0.000 0.539 101 G N -1.949 106.943 108.800 0.154 0.000 2.692 101 G HA2 0.126 4.087 3.960 0.001 0.000 0.686 101 G HA3 0.126 4.087 3.960 0.001 0.000 0.686 101 G C -0.569 174.255 174.900 -0.127 0.000 1.243 101 G CA -0.338 44.610 45.100 -0.253 0.000 0.782 101 G HN 0.601 nan 8.290 nan 0.000 0.625 102 T N 1.768 116.241 114.554 -0.134 0.000 2.841 102 T HA 0.540 4.891 4.350 0.001 0.000 0.285 102 T C 0.144 174.858 174.700 0.023 0.000 0.991 102 T CA -0.588 61.515 62.100 0.005 0.000 0.966 102 T CB 1.629 70.551 68.868 0.089 0.000 0.962 102 T HN 0.700 nan 8.240 nan 0.000 0.438 103 K N 3.437 123.856 120.400 0.031 0.000 2.248 103 K HA 0.485 4.805 4.320 0.001 0.000 0.281 103 K C -0.955 175.721 176.600 0.126 0.000 1.054 103 K CA -0.759 55.567 56.287 0.066 0.000 0.903 103 K CB 0.549 33.068 32.500 0.031 0.000 1.077 103 K HN 0.327 nan 8.250 nan 0.000 0.474 104 L N 4.622 125.984 121.223 0.231 0.000 2.265 104 L HA 0.337 4.678 4.340 0.001 0.000 0.289 104 L C -0.986 176.086 176.870 0.336 0.000 1.033 104 L CA 0.318 55.323 54.840 0.276 0.000 0.814 104 L CB 1.057 43.323 42.059 0.345 0.000 1.203 104 L HN 0.693 nan 8.230 nan 0.000 0.423 105 E N 4.085 124.391 120.200 0.177 0.000 2.299 105 E HA 0.404 4.755 4.350 0.001 0.000 0.265 105 E C -0.959 175.394 176.600 -0.411 0.000 0.911 105 E CA -1.051 55.279 56.400 -0.116 0.000 0.789 105 E CB 2.887 32.520 29.700 -0.113 0.000 1.246 105 E HN 0.602 nan 8.360 nan 0.000 0.427 106 I N 1.588 121.528 120.570 -1.051 0.000 2.575 106 I HA 0.142 4.313 4.170 0.001 0.000 0.285 106 I C -0.167 175.771 176.117 -0.298 0.000 1.085 106 I CA 0.196 60.983 61.300 -0.855 0.000 1.403 106 I CB 0.385 37.817 38.000 -0.946 0.000 1.409 106 I HN 0.419 nan 8.210 nan 0.000 0.557 107 K N 0.000 120.326 120.400 -0.124 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 107 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543