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 2i89_1_C DATA FIRST_RESID 2 DATA SEQUENCE PAVTYYRLEE VAKHNTSEST WMVLHGRVYD LTRFLSEHPG GEEVLREQAG DATA SEQUENCE ADATESFEDV GHSPDAREMS KQYYIGDVHP NDLKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.155 177.300 -0.242 0.000 1.155 2 P CA 0.000 62.977 63.100 -0.204 0.000 0.800 2 P CB 0.000 31.594 31.700 -0.176 0.000 0.726 3 A N -0.300 122.463 122.820 -0.094 0.000 2.387 3 A HA 0.425 4.746 4.320 0.002 0.000 0.234 3 A C 0.630 178.160 177.584 -0.090 0.000 1.253 3 A CA 0.587 52.612 52.037 -0.019 0.000 0.894 3 A CB 0.102 19.136 19.000 0.057 0.000 0.963 3 A HN 0.306 nan 8.150 nan 0.000 0.508 4 V N 0.437 120.281 119.914 -0.117 0.000 3.166 4 V HA 0.164 4.285 4.120 0.002 0.000 0.332 4 V C -0.028 176.020 176.094 -0.075 0.000 1.434 4 V CA 0.343 62.611 62.300 -0.052 0.000 1.121 4 V CB 0.373 32.215 31.823 0.031 0.000 1.062 4 V HN 0.373 nan 8.190 nan 0.000 0.489 5 T N 1.315 115.714 114.554 -0.259 0.000 2.780 5 T HA 0.486 4.837 4.350 0.002 0.000 0.294 5 T C -0.938 173.442 174.700 -0.534 0.000 0.949 5 T CA 0.301 62.196 62.100 -0.342 0.000 1.074 5 T CB 0.680 69.297 68.868 -0.419 0.000 0.910 5 T HN 0.254 nan 8.240 nan 0.000 0.501 6 Y N 1.730 121.764 120.300 -0.443 0.000 2.393 6 Y HA 0.518 5.069 4.550 0.002 0.000 0.341 6 Y C -0.627 175.022 175.900 -0.417 0.000 0.988 6 Y CA -0.993 56.916 58.100 -0.318 0.000 1.078 6 Y CB 1.438 39.775 38.460 -0.206 0.000 1.203 6 Y HN 0.571 nan 8.280 nan 0.000 0.453 7 Y N 1.725 122.140 120.300 0.193 0.000 2.376 7 Y HA 0.518 5.069 4.550 0.002 0.000 0.340 7 Y C -0.007 176.053 175.900 0.266 0.000 0.965 7 Y CA -1.535 56.702 58.100 0.228 0.000 1.078 7 Y CB 1.391 39.989 38.460 0.230 0.000 1.193 7 Y HN 0.412 nan 8.280 nan 0.000 0.452 8 R N 2.602 123.332 120.500 0.384 0.000 2.679 8 R HA 0.130 4.471 4.340 0.002 0.000 0.268 8 R C 0.818 177.259 176.300 0.235 0.000 1.044 8 R CA -0.189 56.063 56.100 0.253 0.000 1.105 8 R CB 0.510 30.880 30.300 0.117 0.000 0.989 8 R HN 0.805 nan 8.270 nan 0.000 0.447 9 L N 1.721 123.050 121.223 0.176 0.000 2.265 9 L HA -0.196 4.145 4.340 0.002 0.000 0.215 9 L C 2.402 179.336 176.870 0.107 0.000 1.117 9 L CA 1.245 56.173 54.840 0.147 0.000 0.782 9 L CB -0.400 41.727 42.059 0.113 0.000 0.914 9 L HN 0.757 nan 8.230 nan 0.000 0.441 10 E N 0.528 120.779 120.200 0.085 0.000 2.106 10 E HA -0.283 4.068 4.350 0.002 0.000 0.192 10 E C 2.042 178.670 176.600 0.046 0.000 0.984 10 E CA 1.243 57.672 56.400 0.049 0.000 0.806 10 E CB 0.162 29.881 29.700 0.032 0.000 0.750 10 E HN 0.329 nan 8.360 nan 0.000 0.458 11 E N 0.208 120.468 120.200 0.099 0.000 2.047 11 E HA -0.123 4.228 4.350 0.002 0.000 0.191 11 E C 2.023 178.655 176.600 0.053 0.000 0.987 11 E CA 1.351 57.802 56.400 0.086 0.000 0.799 11 E CB -0.351 29.481 29.700 0.220 0.000 0.752 11 E HN 0.183 nan 8.360 nan 0.000 0.449 12 V N 1.025 121.032 119.914 0.155 0.000 2.407 12 V HA -0.245 3.876 4.120 0.002 0.000 0.248 12 V C 2.355 178.512 176.094 0.105 0.000 1.055 12 V CA 1.756 64.186 62.300 0.217 0.000 1.049 12 V CB -0.974 31.027 31.823 0.297 0.000 0.662 12 V HN 0.442 nan 8.190 nan 0.000 0.455 13 A N -0.543 122.309 122.820 0.053 0.000 2.131 13 A HA -0.249 4.072 4.320 0.002 0.000 0.220 13 A C 2.219 179.750 177.584 -0.088 0.000 1.158 13 A CA 1.834 53.871 52.037 0.000 0.000 0.665 13 A CB -0.425 18.575 19.000 0.000 0.000 0.795 13 A HN 0.581 nan 8.150 nan 0.000 0.460 14 K N -0.638 119.648 120.400 -0.191 0.000 2.296 14 K HA -0.012 4.309 4.320 0.002 0.000 0.200 14 K C -0.029 176.247 176.600 -0.540 0.000 1.048 14 K CA 0.551 56.609 56.287 -0.381 0.000 0.966 14 K CB 0.008 32.190 32.500 -0.530 0.000 0.754 14 K HN 0.615 nan 8.250 nan 0.000 0.466 15 H N 1.483 120.318 119.070 -0.392 0.000 2.882 15 H HA 0.092 4.649 4.556 0.002 0.000 0.258 15 H C -0.233 174.983 175.328 -0.186 0.000 1.579 15 H CA -0.038 55.752 56.048 -0.431 0.000 1.340 15 H CB -0.014 29.168 29.762 -0.967 0.000 1.645 15 H HN 0.300 nan 8.280 nan 0.000 0.541 16 N N 0.227 118.876 118.700 -0.085 0.000 2.305 16 N HA -0.026 4.715 4.740 0.002 0.000 0.248 16 N C -0.041 175.454 175.510 -0.025 0.000 1.290 16 N CA -0.411 52.623 53.050 -0.026 0.000 0.873 16 N CB 0.389 38.855 38.487 -0.035 0.000 1.261 16 N HN 0.288 nan 8.380 nan 0.000 0.504 17 T N -4.453 110.082 114.554 -0.032 0.000 2.950 17 T HA 0.388 4.739 4.350 0.002 0.000 0.288 17 T C 0.836 175.541 174.700 0.009 0.000 1.035 17 T CA -0.517 61.571 62.100 -0.020 0.000 1.028 17 T CB 1.793 70.636 68.868 -0.042 0.000 1.109 17 T HN -0.095 nan 8.240 nan 0.000 0.514 18 S N -0.033 115.673 115.700 0.010 0.000 2.419 18 S HA -0.155 4.316 4.470 0.002 0.000 0.233 18 S C 1.793 176.412 174.600 0.031 0.000 1.016 18 S CA 1.775 59.989 58.200 0.022 0.000 0.974 18 S CB -0.683 62.526 63.200 0.015 0.000 0.786 18 S HN 0.870 nan 8.310 nan 0.000 0.492 19 E N -0.566 119.646 120.200 0.021 0.000 2.285 19 E HA 0.060 4.411 4.350 0.002 0.000 0.194 19 E C 0.466 177.100 176.600 0.057 0.000 0.997 19 E CA 0.589 57.007 56.400 0.031 0.000 0.845 19 E CB -0.011 29.697 29.700 0.012 0.000 0.782 19 E HN 0.281 nan 8.360 nan 0.000 0.491 20 S N 0.055 115.790 115.700 0.057 0.000 2.609 20 S HA 0.214 4.685 4.470 0.002 0.000 0.250 20 S C -1.333 173.346 174.600 0.132 0.000 1.112 20 S CA -0.639 57.632 58.200 0.119 0.000 1.102 20 S CB 1.584 64.851 63.200 0.112 0.000 1.124 20 S HN 0.125 nan 8.310 nan 0.000 0.460 21 T N 5.455 120.136 114.554 0.213 0.000 2.788 21 T HA 0.487 4.838 4.350 0.002 0.000 0.296 21 T C -0.944 174.004 174.700 0.413 0.000 1.009 21 T CA -0.272 61.958 62.100 0.215 0.000 0.949 21 T CB 0.113 69.059 68.868 0.130 0.000 0.946 21 T HN 0.519 nan 8.240 nan 0.000 0.453 22 W N 2.804 124.117 121.300 0.021 0.000 2.578 22 W HA 0.823 5.484 4.660 0.002 0.000 0.364 22 W C 0.068 176.586 176.519 -0.002 0.000 1.144 22 W CA -1.698 55.625 57.345 -0.037 0.000 1.242 22 W CB 0.882 30.255 29.460 -0.145 0.000 1.382 22 W HN 0.406 nan 8.180 nan 0.000 0.625 23 M N 0.665 120.409 119.600 0.240 0.000 2.490 23 M HA 0.443 4.924 4.480 0.002 0.000 0.286 23 M C -2.174 174.213 176.300 0.144 0.000 1.185 23 M CA -0.503 54.879 55.300 0.136 0.000 0.912 23 M CB 1.775 34.401 32.600 0.043 0.000 1.744 23 M HN 0.039 nan 8.290 nan 0.000 0.494 24 V N 4.737 124.709 119.914 0.097 0.000 2.435 24 V HA 0.621 4.742 4.120 0.002 0.000 0.290 24 V C -0.837 175.253 176.094 -0.006 0.000 1.030 24 V CA -0.502 61.863 62.300 0.108 0.000 0.881 24 V CB 1.800 33.684 31.823 0.101 0.000 0.983 24 V HN 0.715 nan 8.190 nan 0.000 0.445 25 L N 4.546 125.774 121.223 0.007 0.000 2.386 25 L HA 0.612 4.953 4.340 0.002 0.000 0.271 25 L C -0.019 176.829 176.870 -0.035 0.000 0.993 25 L CA -1.006 53.707 54.840 -0.211 0.000 0.819 25 L CB 1.635 43.359 42.059 -0.558 0.000 1.294 25 L HN 0.672 nan 8.230 nan 0.000 0.414 26 H N 2.568 121.626 119.070 -0.020 0.000 2.284 26 H HA -0.200 4.357 4.556 0.002 0.000 0.322 26 H C 1.367 176.716 175.328 0.035 0.000 0.973 26 H CA 0.944 56.997 56.048 0.008 0.000 1.076 26 H CB -0.879 28.874 29.762 -0.016 0.000 1.596 26 H HN 1.073 nan 8.280 nan 0.000 0.361 27 G N 0.510 109.384 108.800 0.124 0.000 2.212 27 G HA2 -0.378 3.583 3.960 0.002 0.000 0.267 27 G HA3 -0.378 3.583 3.960 0.002 0.000 0.267 27 G C 0.531 175.498 174.900 0.111 0.000 1.002 27 G CA 1.009 46.178 45.100 0.116 0.000 0.729 27 G HN 0.624 nan 8.290 nan 0.000 0.517 28 R N -1.395 119.194 120.500 0.148 0.000 2.787 28 R HA 0.659 5.000 4.340 0.002 0.000 0.271 28 R C -0.380 176.005 176.300 0.142 0.000 0.993 28 R CA -0.865 55.317 56.100 0.137 0.000 0.993 28 R CB 2.129 32.481 30.300 0.088 0.000 1.155 28 R HN 0.057 nan 8.270 nan 0.000 0.486 29 V N 2.927 122.797 119.914 -0.074 0.000 2.398 29 V HA 0.367 4.488 4.120 0.002 0.000 0.286 29 V C -1.168 174.650 176.094 -0.460 0.000 1.026 29 V CA -0.628 61.590 62.300 -0.136 0.000 0.868 29 V CB 0.960 32.688 31.823 -0.157 0.000 0.982 29 V HN 0.560 nan 8.190 nan 0.000 0.443 30 Y N 1.633 121.812 120.300 -0.200 0.000 2.393 30 Y HA 0.459 5.010 4.550 0.001 0.000 0.341 30 Y C 0.130 175.811 175.900 -0.365 0.000 0.988 30 Y CA -1.363 56.603 58.100 -0.223 0.000 1.078 30 Y CB 1.437 39.817 38.460 -0.134 0.000 1.203 30 Y HN 0.540 nan 8.280 nan 0.000 0.453 31 D N 3.461 123.678 120.400 -0.306 0.000 2.380 31 D HA 0.207 4.848 4.640 0.002 0.000 0.230 31 D C 0.064 176.351 176.300 -0.022 0.000 1.154 31 D CA 0.170 54.022 54.000 -0.247 0.000 0.859 31 D CB 0.745 41.365 40.800 -0.300 0.000 1.045 31 D HN 0.659 nan 8.370 nan 0.000 0.495 32 L N 3.020 124.242 121.223 -0.001 0.000 2.628 32 L HA 0.035 4.376 4.340 0.002 0.000 0.229 32 L C 1.991 178.868 176.870 0.012 0.000 1.137 32 L CA -0.075 54.709 54.840 -0.094 0.000 0.909 32 L CB -0.011 42.016 42.059 -0.052 0.000 1.137 32 L HN 0.318 nan 8.230 nan 0.000 0.470 33 T N 0.362 114.970 114.554 0.089 0.000 2.624 33 T HA -0.265 4.086 4.350 0.002 0.000 0.268 33 T C 1.884 176.636 174.700 0.087 0.000 1.041 33 T CA 1.702 63.865 62.100 0.106 0.000 1.159 33 T CB -0.182 68.770 68.868 0.140 0.000 0.863 33 T HN 0.399 nan 8.240 nan 0.000 0.434 34 R N -0.336 120.231 120.500 0.112 0.000 2.307 34 R HA 0.146 4.487 4.340 0.002 0.000 0.199 34 R C 1.775 178.164 176.300 0.149 0.000 1.000 34 R CA 0.373 56.556 56.100 0.139 0.000 1.023 34 R CB -0.226 30.197 30.300 0.204 0.000 0.908 34 R HN 0.371 nan 8.270 nan 0.000 0.473 35 F N 0.954 120.810 119.950 -0.158 0.000 2.698 35 F HA 0.148 4.676 4.527 0.001 0.000 0.295 35 F C 1.514 177.273 175.800 -0.068 0.000 1.124 35 F CA 0.235 58.107 58.000 -0.212 0.000 1.426 35 F CB 0.143 38.734 39.000 -0.680 0.000 1.120 35 F HN -0.151 nan 8.300 nan 0.000 0.583 36 L N 0.054 121.232 121.223 -0.076 0.000 2.043 36 L HA -0.274 4.067 4.340 0.002 0.000 0.212 36 L C 2.655 179.433 176.870 -0.153 0.000 1.075 36 L CA 1.827 56.604 54.840 -0.105 0.000 0.752 36 L CB -1.300 40.748 42.059 -0.019 0.000 0.891 36 L HN 0.325 nan 8.230 nan 0.000 0.432 37 S N -1.370 114.259 115.700 -0.118 0.000 2.481 37 S HA -0.066 4.405 4.470 0.002 0.000 0.231 37 S C 1.515 176.022 174.600 -0.154 0.000 0.996 37 S CA 0.575 58.716 58.200 -0.097 0.000 0.942 37 S CB -0.062 63.113 63.200 -0.042 0.000 0.768 37 S HN 0.380 nan 8.310 nan 0.000 0.520 38 E N 0.702 120.726 120.200 -0.293 0.000 2.498 38 E HA 0.131 4.482 4.350 0.002 0.000 0.203 38 E C 0.017 176.328 176.600 -0.482 0.000 1.013 38 E CA -0.033 56.183 56.400 -0.305 0.000 0.927 38 E CB -0.217 29.382 29.700 -0.168 0.000 1.012 38 E HN 0.783 nan 8.360 nan 0.000 0.482 39 H N 1.980 120.599 119.070 -0.752 0.000 2.723 39 H HA 0.111 4.668 4.556 0.002 0.000 0.294 39 H C -1.720 173.479 175.328 -0.215 0.000 1.079 39 H CA -1.803 53.827 56.048 -0.696 0.000 1.411 39 H CB 1.593 30.997 29.762 -0.596 0.000 1.439 39 H HN -0.230 nan 8.280 nan 0.000 0.474 40 P HA -0.079 nan 4.420 nan 0.000 0.219 40 P C 1.329 178.332 177.300 -0.495 0.000 1.146 40 P CA 1.331 64.218 63.100 -0.355 0.000 0.808 40 P CB 0.075 31.671 31.700 -0.174 0.000 0.779 41 G N -1.615 106.564 108.800 -1.034 0.000 2.920 41 G HA2 0.385 4.346 3.960 0.002 0.000 0.208 41 G HA3 0.385 4.346 3.960 0.002 0.000 0.208 41 G C 0.583 175.355 174.900 -0.215 0.000 1.159 41 G CA 0.380 45.155 45.100 -0.542 0.000 0.784 41 G HN 0.584 nan 8.290 nan 0.000 0.535 42 G N -0.521 108.157 108.800 -0.204 0.000 2.619 42 G HA2 -0.147 3.814 3.960 0.002 0.000 0.686 42 G HA3 -0.147 3.814 3.960 0.002 0.000 0.686 42 G C 0.222 175.222 174.900 0.167 0.000 1.256 42 G CA 0.209 45.312 45.100 0.004 0.000 0.826 42 G HN 0.195 nan 8.290 nan 0.000 0.619 43 E N -0.300 119.941 120.200 0.069 0.000 2.107 43 E HA -0.105 4.246 4.350 0.002 0.000 0.191 43 E C 2.077 178.716 176.600 0.065 0.000 0.982 43 E CA 1.569 58.004 56.400 0.058 0.000 0.809 43 E CB -0.005 29.704 29.700 0.015 0.000 0.756 43 E HN 0.501 nan 8.360 nan 0.000 0.459 44 E N 0.499 120.732 120.200 0.055 0.000 2.077 44 E HA -0.178 4.173 4.350 0.002 0.000 0.193 44 E C 2.103 178.736 176.600 0.056 0.000 0.989 44 E CA 1.895 58.321 56.400 0.044 0.000 0.800 44 E CB -0.352 29.367 29.700 0.031 0.000 0.746 44 E HN 0.277 nan 8.360 nan 0.000 0.452 45 V N -0.648 119.316 119.914 0.084 0.000 2.469 45 V HA -0.225 3.896 4.120 0.002 0.000 0.251 45 V C 2.349 178.486 176.094 0.071 0.000 1.064 45 V CA 1.845 64.199 62.300 0.090 0.000 1.066 45 V CB -0.817 31.089 31.823 0.138 0.000 0.667 45 V HN 0.244 nan 8.190 nan 0.000 0.461 46 L N -0.188 121.070 121.223 0.058 0.000 2.023 46 L HA -0.067 4.274 4.340 0.002 0.000 0.205 46 L C 2.992 179.879 176.870 0.029 0.000 1.073 46 L CA 2.145 56.994 54.840 0.016 0.000 0.745 46 L CB -0.860 41.185 42.059 -0.023 0.000 0.900 46 L HN 0.273 nan 8.230 nan 0.000 0.435 47 R N 0.917 121.437 120.500 0.033 0.000 2.134 47 R HA -0.308 4.033 4.340 0.002 0.000 0.248 47 R C 2.195 178.511 176.300 0.027 0.000 1.143 47 R CA 2.551 58.668 56.100 0.029 0.000 0.957 47 R CB -0.367 29.947 30.300 0.025 0.000 0.867 47 R HN 0.491 nan 8.270 nan 0.000 0.441 48 E N -0.008 120.209 120.200 0.029 0.000 2.110 48 E HA -0.212 4.139 4.350 0.002 0.000 0.193 48 E C 1.250 177.867 176.600 0.027 0.000 0.988 48 E CA 1.399 57.814 56.400 0.026 0.000 0.804 48 E CB 0.092 29.809 29.700 0.029 0.000 0.745 48 E HN 0.524 nan 8.360 nan 0.000 0.458 49 Q N -0.032 119.787 119.800 0.032 0.000 2.220 49 Q HA 0.296 4.637 4.340 0.002 0.000 0.205 49 Q C -0.395 175.628 176.000 0.039 0.000 0.865 49 Q CA -0.123 55.700 55.803 0.033 0.000 0.960 49 Q CB 1.182 29.941 28.738 0.034 0.000 1.097 49 Q HN 0.241 nan 8.270 nan 0.000 0.493 50 A N 0.238 123.083 122.820 0.041 0.000 2.565 50 A HA 0.327 4.648 4.320 0.002 0.000 0.237 50 A C 1.319 178.939 177.584 0.060 0.000 1.053 50 A CA 1.079 53.150 52.037 0.058 0.000 0.755 50 A CB -0.331 18.698 19.000 0.048 0.000 0.980 50 A HN 0.583 nan 8.150 nan 0.000 0.506 51 G N 0.413 109.272 108.800 0.099 0.000 2.179 51 G HA2 0.150 4.111 3.960 0.002 0.000 0.260 51 G HA3 0.150 4.111 3.960 0.002 0.000 0.260 51 G C 0.504 175.455 174.900 0.084 0.000 0.977 51 G CA 0.900 46.053 45.100 0.090 0.000 0.641 51 G HN 2.216 nan 8.290 nan 0.000 0.533 52 A N -0.826 122.040 122.820 0.076 0.000 2.392 52 A HA 0.722 5.043 4.320 0.002 0.000 0.283 52 A C -0.547 177.074 177.584 0.062 0.000 1.197 52 A CA 0.229 52.303 52.037 0.062 0.000 0.895 52 A CB 1.054 20.079 19.000 0.042 0.000 1.400 52 A HN 0.313 nan 8.150 nan 0.000 0.461 53 D N 0.100 120.528 120.400 0.046 0.000 2.317 53 D HA 0.513 5.154 4.640 0.002 0.000 0.234 53 D C 0.304 176.607 176.300 0.005 0.000 1.112 53 D CA 0.335 54.352 54.000 0.028 0.000 0.840 53 D CB 1.370 42.188 40.800 0.030 0.000 1.078 53 D HN 0.493 nan 8.370 nan 0.000 0.486 54 A N 3.195 126.003 122.820 -0.020 0.000 2.500 54 A HA 0.124 4.445 4.320 0.002 0.000 0.267 54 A C 1.756 179.322 177.584 -0.030 0.000 1.290 54 A CA -0.183 51.847 52.037 -0.012 0.000 0.928 54 A CB 0.018 19.015 19.000 -0.005 0.000 1.066 54 A HN 0.570 nan 8.150 nan 0.000 0.516 55 T N 0.645 115.138 114.554 -0.101 0.000 2.665 55 T HA -0.162 4.189 4.350 0.002 0.000 0.268 55 T C 1.771 176.440 174.700 -0.052 0.000 1.035 55 T CA 1.933 63.913 62.100 -0.200 0.000 1.151 55 T CB -0.107 68.557 68.868 -0.340 0.000 0.862 55 T HN 0.481 nan 8.240 nan 0.000 0.438 56 E N 1.019 121.214 120.200 -0.009 0.000 2.106 56 E HA -0.004 4.347 4.350 0.002 0.000 0.192 56 E C 2.630 179.269 176.600 0.066 0.000 0.984 56 E CA 0.685 57.106 56.400 0.035 0.000 0.806 56 E CB -0.584 29.134 29.700 0.031 0.000 0.750 56 E HN 0.376 nan 8.360 nan 0.000 0.458 57 S N 0.852 116.595 115.700 0.072 0.000 2.370 57 S HA -0.147 4.324 4.470 0.002 0.000 0.226 57 S C 1.696 176.383 174.600 0.145 0.000 1.033 57 S CA 1.049 59.305 58.200 0.095 0.000 1.011 57 S CB -0.397 62.859 63.200 0.094 0.000 0.852 57 S HN 0.299 nan 8.310 nan 0.000 0.457 58 F N 2.411 122.363 119.950 0.003 0.000 2.171 58 F HA -0.089 4.439 4.527 0.001 0.000 0.300 58 F C 2.268 178.162 175.800 0.157 0.000 1.090 58 F CA 1.286 59.285 58.000 -0.002 0.000 1.293 58 F CB -0.063 38.795 39.000 -0.238 0.000 1.013 58 F HN 0.070 nan 8.300 nan 0.000 0.486 59 E N 0.124 120.414 120.200 0.150 0.000 2.086 59 E HA -0.129 4.222 4.350 0.002 0.000 0.190 59 E C 1.816 178.447 176.600 0.051 0.000 0.975 59 E CA 1.071 57.537 56.400 0.110 0.000 0.813 59 E CB -0.574 29.226 29.700 0.166 0.000 0.768 59 E HN 0.456 nan 8.360 nan 0.000 0.457 60 D N 0.620 121.050 120.400 0.051 0.000 2.263 60 D HA -0.095 4.546 4.640 0.002 0.000 0.208 60 D C 1.863 178.161 176.300 -0.003 0.000 0.971 60 D CA 0.453 54.469 54.000 0.026 0.000 0.867 60 D CB 0.053 40.871 40.800 0.030 0.000 0.929 60 D HN 0.008 nan 8.370 nan 0.000 0.492 61 V N -0.187 119.719 119.914 -0.013 0.000 3.129 61 V HA 0.086 4.207 4.120 0.002 0.000 0.259 61 V C 1.482 177.483 176.094 -0.154 0.000 1.116 61 V CA 1.037 63.287 62.300 -0.085 0.000 1.127 61 V CB -0.266 31.497 31.823 -0.100 0.000 0.742 61 V HN 0.400 nan 8.190 nan 0.000 0.474 62 G N 0.081 108.812 108.800 -0.114 0.000 2.248 62 G HA2 -0.235 3.726 3.960 0.002 0.000 0.252 62 G HA3 -0.235 3.726 3.960 0.002 0.000 0.252 62 G C -0.165 174.633 174.900 -0.170 0.000 1.085 62 G CA -0.122 44.914 45.100 -0.107 0.000 0.845 62 G HN 0.602 nan 8.290 nan 0.000 0.494 63 H N 0.925 119.796 119.070 -0.333 0.000 2.972 63 H HA 0.404 4.961 4.556 0.001 0.000 0.343 63 H C 1.491 176.733 175.328 -0.144 0.000 1.054 63 H CA 1.367 57.202 56.048 -0.354 0.000 1.412 63 H CB 0.762 29.995 29.762 -0.882 0.000 1.385 63 H HN 0.601 nan 8.280 nan 0.000 0.600 64 S N 3.012 118.744 115.700 0.053 0.000 2.681 64 S HA 0.182 4.653 4.470 0.002 0.000 0.270 64 S C -1.613 173.044 174.600 0.094 0.000 1.209 64 S CA -1.228 57.002 58.200 0.049 0.000 0.988 64 S CB 1.443 64.665 63.200 0.036 0.000 1.006 64 S HN 0.399 nan 8.310 nan 0.000 0.558 65 P HA -0.047 nan 4.420 nan 0.000 0.215 65 P C 0.702 178.050 177.300 0.080 0.000 1.153 65 P CA 1.155 64.296 63.100 0.069 0.000 0.853 65 P CB -0.047 31.678 31.700 0.043 0.000 0.788 66 D N -0.859 119.588 120.400 0.079 0.000 2.178 66 D HA -0.069 4.572 4.640 0.002 0.000 0.202 66 D C 1.957 178.330 176.300 0.122 0.000 0.974 66 D CA 1.283 55.333 54.000 0.085 0.000 0.841 66 D CB -0.515 40.331 40.800 0.076 0.000 0.953 66 D HN 0.061 nan 8.370 nan 0.000 0.478 67 A N 1.194 124.115 122.820 0.170 0.000 1.930 67 A HA -0.174 4.147 4.320 0.002 0.000 0.217 67 A C 2.184 179.900 177.584 0.220 0.000 1.175 67 A CA 1.033 53.220 52.037 0.249 0.000 0.627 67 A CB -0.336 18.895 19.000 0.385 0.000 0.815 67 A HN 0.122 nan 8.150 nan 0.000 0.443 68 R N -0.798 119.829 120.500 0.212 0.000 2.073 68 R HA -0.143 4.198 4.340 0.002 0.000 0.234 68 R C 2.246 178.576 176.300 0.050 0.000 1.134 68 R CA 1.475 57.660 56.100 0.142 0.000 0.952 68 R CB -0.333 30.049 30.300 0.137 0.000 0.850 68 R HN 0.559 nan 8.270 nan 0.000 0.433 69 E N 1.210 121.442 120.200 0.054 0.000 2.097 69 E HA -0.227 4.124 4.350 0.002 0.000 0.196 69 E C 1.887 178.499 176.600 0.019 0.000 1.000 69 E CA 1.519 57.935 56.400 0.027 0.000 0.804 69 E CB -0.136 29.583 29.700 0.031 0.000 0.740 69 E HN 0.223 nan 8.360 nan 0.000 0.454 70 M N -0.052 119.575 119.600 0.047 0.000 2.159 70 M HA -0.174 4.307 4.480 0.002 0.000 0.263 70 M C 2.064 178.365 176.300 0.002 0.000 1.063 70 M CA 2.003 57.329 55.300 0.044 0.000 1.110 70 M CB -0.216 32.459 32.600 0.123 0.000 1.374 70 M HN 0.241 nan 8.290 nan 0.000 0.411 71 S N 0.023 115.710 115.700 -0.022 0.000 2.442 71 S HA -0.162 4.309 4.470 0.002 0.000 0.236 71 S C 1.686 176.383 174.600 0.162 0.000 1.007 71 S CA 1.266 59.446 58.200 -0.034 0.000 0.965 71 S CB -0.548 62.464 63.200 -0.313 0.000 0.773 71 S HN 0.583 nan 8.310 nan 0.000 0.504 72 K N 1.547 121.984 120.400 0.061 0.000 2.097 72 K HA -0.165 4.156 4.320 0.002 0.000 0.206 72 K C 2.607 179.206 176.600 -0.001 0.000 1.049 72 K CA 1.650 57.972 56.287 0.058 0.000 0.933 72 K CB -0.274 32.215 32.500 -0.017 0.000 0.717 72 K HN 0.801 nan 8.250 nan 0.000 0.442 73 Q N -0.396 119.288 119.800 -0.193 0.000 2.364 73 Q HA -0.161 4.180 4.340 0.002 0.000 0.207 73 Q C 0.626 176.369 176.000 -0.428 0.000 0.970 73 Q CA 1.361 56.937 55.803 -0.378 0.000 0.888 73 Q CB -0.122 28.261 28.738 -0.592 0.000 0.951 73 Q HN 0.432 nan 8.270 nan 0.000 0.469 74 Y N -0.731 119.587 120.300 0.029 0.000 2.458 74 Y HA 0.165 4.716 4.550 0.002 0.000 0.256 74 Y C 0.085 175.945 175.900 -0.066 0.000 1.159 74 Y CA -1.261 56.837 58.100 -0.002 0.000 1.261 74 Y CB 0.054 38.516 38.460 0.004 0.000 1.119 74 Y HN 0.145 nan 8.280 nan 0.000 0.524 75 Y N 2.881 123.082 120.300 -0.165 0.000 2.465 75 Y HA 0.197 4.748 4.550 0.001 0.000 0.331 75 Y C 1.028 176.668 175.900 -0.433 0.000 1.102 75 Y CA -1.182 56.568 58.100 -0.584 0.000 1.358 75 Y CB 0.429 38.600 38.460 -0.481 0.000 1.213 75 Y HN 0.256 nan 8.280 nan 0.000 0.525 76 I N 2.679 122.729 120.570 -0.867 0.000 4.288 76 I HA 0.706 4.877 4.170 0.002 0.000 0.331 76 I C 0.656 176.309 176.117 -0.773 0.000 1.322 76 I CA 0.336 61.186 61.300 -0.751 0.000 1.149 76 I CB 0.446 38.071 38.000 -0.626 0.000 1.112 76 I HN 0.731 nan 8.210 nan 0.000 0.403 77 G N 0.521 108.709 108.800 -1.020 0.000 2.324 77 G HA2 0.176 4.137 3.960 0.002 0.000 0.293 77 G HA3 0.176 4.137 3.960 0.002 0.000 0.293 77 G C -2.278 172.406 174.900 -0.360 0.000 1.297 77 G CA -0.630 44.032 45.100 -0.729 0.000 0.853 77 G HN 0.024 nan 8.290 nan 0.000 0.535 78 D N -0.635 119.517 120.400 -0.412 0.000 2.277 78 D HA 0.537 5.178 4.640 0.002 0.000 0.250 78 D C 0.585 176.819 176.300 -0.111 0.000 1.032 78 D CA -0.233 53.585 54.000 -0.304 0.000 0.947 78 D CB 1.941 42.328 40.800 -0.688 0.000 1.159 78 D HN 0.262 nan 8.370 nan 0.000 0.460 79 V N 2.346 122.294 119.914 0.056 0.000 2.655 79 V HA -0.045 4.076 4.120 0.002 0.000 0.300 79 V C 0.811 177.096 176.094 0.317 0.000 1.044 79 V CA -0.049 62.365 62.300 0.190 0.000 1.095 79 V CB 0.505 32.432 31.823 0.174 0.000 0.952 79 V HN 0.524 nan 8.190 nan 0.000 0.485 80 H N 7.646 126.900 119.070 0.307 0.000 3.034 80 H HA 0.032 4.589 4.556 0.002 0.000 0.324 80 H C -1.734 173.706 175.328 0.186 0.000 1.015 80 H CA -1.342 54.891 56.048 0.309 0.000 1.429 80 H CB 1.488 31.352 29.762 0.170 0.000 1.429 80 H HN 0.390 nan 8.280 nan 0.000 0.585 81 P HA -0.175 nan 4.420 nan 0.000 0.216 81 P C 1.087 178.531 177.300 0.241 0.000 1.153 81 P CA 1.389 64.549 63.100 0.100 0.000 0.858 81 P CB 0.380 32.017 31.700 -0.105 0.000 0.789 82 N N -0.807 118.194 118.700 0.503 0.000 2.348 82 N HA -0.122 4.619 4.740 0.002 0.000 0.185 82 N C 0.943 176.541 175.510 0.146 0.000 1.019 82 N CA 1.131 54.318 53.050 0.229 0.000 0.880 82 N CB -0.718 37.794 38.487 0.042 0.000 0.965 82 N HN 0.235 nan 8.380 nan 0.000 0.437 83 D N -0.053 120.467 120.400 0.200 0.000 2.349 83 D HA 0.100 4.741 4.640 0.002 0.000 0.214 83 D C 0.221 176.598 176.300 0.129 0.000 1.063 83 D CA -0.050 54.033 54.000 0.138 0.000 0.847 83 D CB 0.556 41.448 40.800 0.152 0.000 0.933 83 D HN 0.207 nan 8.370 nan 0.000 0.513 84 L N 2.010 123.314 121.223 0.136 0.000 2.418 84 L HA 0.052 4.393 4.340 0.002 0.000 0.274 84 L C 0.736 177.656 176.870 0.084 0.000 1.135 84 L CA -0.194 54.713 54.840 0.111 0.000 0.870 84 L CB 0.479 42.603 42.059 0.109 0.000 1.154 84 L HN -0.306 nan 8.230 nan 0.000 0.462 85 K N 4.479 124.924 120.400 0.076 0.000 2.434 85 K HA -0.079 4.242 4.320 0.002 0.000 0.266 85 K C -1.685 174.948 176.600 0.054 0.000 1.096 85 K CA -0.784 55.540 56.287 0.062 0.000 1.182 85 K CB -0.483 32.052 32.500 0.060 0.000 0.813 85 K HN 0.415 nan 8.250 nan 0.000 0.490 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.124 63.100 0.039 0.000 0.800 86 P CB 0.000 31.720 31.700 0.034 0.000 0.726