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 3cew_1_D DATA FIRST_RESID 2 DATA SEQUENCE KNYQKXSVAQ DARVELHDSL ALTGAEVSIN HLPAGAGVPF VHSHKQNEEI DATA SEQUENCE YGILSGKGFI TIDGEKIELQ AGDWLRIAPD GKRQISAASD SPIGFLCIQV DATA SEQUENCE KAGSLEGYTX TDGVVQL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.593 176.600 -0.012 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 2 K CB 0.000 32.370 32.500 -0.216 0.000 1.064 3 N N 0.920 119.684 118.700 0.107 0.000 2.362 3 N HA 0.051 4.791 4.740 -0.000 0.000 0.204 3 N C -1.068 174.551 175.510 0.181 0.000 1.166 3 N CA 0.039 53.155 53.050 0.110 0.000 0.831 3 N CB 0.092 38.645 38.487 0.109 0.000 1.008 3 N HN 0.421 nan 8.380 nan 0.000 0.472 4 Y N -2.137 118.155 120.300 -0.012 0.000 2.656 4 Y HA 0.483 5.032 4.550 -0.000 0.000 0.334 4 Y C -1.932 173.958 175.900 -0.016 0.000 1.179 4 Y CA -1.297 56.795 58.100 -0.014 0.000 1.050 4 Y CB 0.947 39.400 38.460 -0.011 0.000 1.308 4 Y HN -0.235 nan 8.280 nan 0.000 0.456 5 Q N 2.130 121.843 119.800 -0.144 0.000 2.345 5 Q HA 0.502 4.842 4.340 -0.000 0.000 0.275 5 Q C -1.621 174.399 176.000 0.033 0.000 1.063 5 Q CA -1.184 54.501 55.803 -0.196 0.000 0.819 5 Q CB 3.631 32.292 28.738 -0.127 0.000 1.356 5 Q HN 0.754 nan 8.270 nan 0.000 0.418 9 V N 1.992 121.894 119.914 -0.020 0.000 2.540 9 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 9 V C 0.567 176.638 176.094 -0.038 0.000 1.035 9 V CA -0.747 61.533 62.300 -0.033 0.000 0.873 9 V CB 1.475 33.269 31.823 -0.048 0.000 0.992 9 V HN 1.156 nan 8.190 nan 0.000 0.428 10 A N 2.873 125.671 122.820 -0.037 0.000 2.466 10 A HA 0.153 4.473 4.320 -0.000 0.000 0.238 10 A C 1.340 178.890 177.584 -0.057 0.000 1.074 10 A CA 0.421 52.438 52.037 -0.033 0.000 0.774 10 A CB 0.111 19.100 19.000 -0.020 0.000 1.015 10 A HN 1.011 nan 8.150 nan 0.000 0.498 11 Q N -0.154 119.620 119.800 -0.044 0.000 2.112 11 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 11 Q C -0.165 175.772 176.000 -0.104 0.000 0.987 11 Q CA 2.080 57.849 55.803 -0.057 0.000 0.858 11 Q CB 0.013 28.737 28.738 -0.023 0.000 0.905 11 Q HN 0.796 nan 8.270 nan 0.000 0.420 12 D N -0.415 119.948 120.400 -0.061 0.000 2.772 12 D HA 0.273 4.912 4.640 -0.000 0.000 0.272 12 D C -1.107 175.177 176.300 -0.026 0.000 1.314 12 D CA 0.055 54.036 54.000 -0.032 0.000 0.835 12 D CB 0.742 41.688 40.800 0.242 0.000 1.080 12 D HN 0.216 nan 8.370 nan 0.000 0.482 13 A N 0.772 123.506 122.820 -0.143 0.000 2.306 13 A HA 0.635 4.955 4.320 -0.000 0.000 0.314 13 A C 0.139 177.648 177.584 -0.124 0.000 1.164 13 A CA -0.597 51.401 52.037 -0.065 0.000 0.822 13 A CB 0.915 19.885 19.000 -0.050 0.000 1.130 13 A HN 0.044 nan 8.150 nan 0.000 0.496 14 R N 0.627 121.115 120.500 -0.019 0.000 2.246 14 R HA 0.546 4.886 4.340 -0.000 0.000 0.332 14 R C -0.643 175.637 176.300 -0.034 0.000 0.974 14 R CA -0.286 55.794 56.100 -0.033 0.000 0.837 14 R CB 1.469 31.797 30.300 0.046 0.000 1.145 14 R HN 0.725 nan 8.270 nan 0.000 0.467 15 V N -1.168 118.712 119.914 -0.057 0.000 3.206 15 V HA 0.591 4.711 4.120 -0.000 0.000 0.305 15 V C -0.913 175.161 176.094 -0.032 0.000 1.257 15 V CA -1.183 61.097 62.300 -0.033 0.000 1.057 15 V CB 2.558 34.363 31.823 -0.030 0.000 1.075 15 V HN 0.605 nan 8.190 nan 0.000 0.443 16 E N 0.707 120.902 120.200 -0.008 0.000 2.212 16 E HA 0.620 4.969 4.350 -0.000 0.000 0.268 16 E C -0.405 176.209 176.600 0.023 0.000 0.902 16 E CA -0.710 55.696 56.400 0.009 0.000 0.779 16 E CB 2.055 31.770 29.700 0.026 0.000 1.172 16 E HN 0.585 nan 8.360 nan 0.000 0.409 17 L N 1.885 123.127 121.223 0.032 0.000 2.513 17 L HA 0.001 4.341 4.340 -0.000 0.000 0.222 17 L C 1.856 178.753 176.870 0.045 0.000 1.096 17 L CA 0.829 55.685 54.840 0.027 0.000 0.857 17 L CB -0.784 41.282 42.059 0.012 0.000 1.026 17 L HN 0.740 nan 8.230 nan 0.000 0.469 18 H N 0.978 120.045 119.070 -0.004 0.000 2.252 18 H HA -0.215 4.341 4.556 -0.000 0.000 0.292 18 H C 1.170 176.496 175.328 -0.002 0.000 1.082 18 H CA 2.457 58.505 56.048 -0.001 0.000 1.229 18 H CB 0.316 30.080 29.762 0.004 0.000 1.353 18 H HN 0.273 nan 8.280 nan 0.000 0.488 19 D N -0.263 120.236 120.400 0.164 0.000 2.123 19 D HA -0.071 4.568 4.640 -0.000 0.000 0.200 19 D C 2.456 178.753 176.300 -0.004 0.000 0.976 19 D CA 1.004 55.054 54.000 0.084 0.000 0.831 19 D CB -0.326 40.543 40.800 0.115 0.000 0.974 19 D HN 0.272 nan 8.370 nan 0.000 0.469 20 S N 0.129 115.829 115.700 0.001 0.000 2.399 20 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 20 S C 1.885 176.462 174.600 -0.039 0.000 1.022 20 S CA 0.582 58.772 58.200 -0.016 0.000 0.983 20 S CB 0.086 63.282 63.200 -0.007 0.000 0.803 20 S HN 0.253 nan 8.310 nan 0.000 0.480 21 L N 0.285 121.474 121.223 -0.057 0.000 2.693 21 L HA 0.375 4.715 4.340 -0.000 0.000 0.235 21 L C 0.864 177.668 176.870 -0.110 0.000 1.127 21 L CA 0.103 54.902 54.840 -0.069 0.000 0.914 21 L CB -0.118 41.913 42.059 -0.047 0.000 1.193 21 L HN 0.262 nan 8.230 nan 0.000 0.502 22 A N 1.077 123.802 122.820 -0.158 0.000 2.739 22 A HA -0.202 4.117 4.320 -0.000 0.000 0.296 22 A C 0.319 177.741 177.584 -0.270 0.000 1.488 22 A CA 0.362 52.271 52.037 -0.214 0.000 0.746 22 A CB -2.404 16.522 19.000 -0.124 0.000 1.047 22 A HN 0.328 nan 8.150 nan 0.000 0.477 23 L N -0.659 120.328 121.223 -0.393 0.000 2.467 23 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 23 L C 1.761 178.464 176.870 -0.279 0.000 1.205 23 L CA 0.633 55.308 54.840 -0.275 0.000 0.828 23 L CB 0.698 42.653 42.059 -0.173 0.000 1.101 23 L HN 0.842 nan 8.230 nan 0.000 0.479 24 T N -3.674 110.832 114.554 -0.079 0.000 3.016 24 T HA 0.144 4.494 4.350 -0.000 0.000 0.271 24 T C 1.060 175.791 174.700 0.052 0.000 0.968 24 T CA 0.330 62.433 62.100 0.005 0.000 0.891 24 T CB 0.495 69.362 68.868 -0.002 0.000 1.149 24 T HN 0.691 nan 8.240 nan 0.000 0.524 25 G N 0.433 109.258 108.800 0.042 0.000 3.228 25 G HA2 0.706 4.666 3.960 -0.000 0.000 0.245 25 G HA3 0.706 4.666 3.960 -0.000 0.000 0.245 25 G C 0.231 175.165 174.900 0.057 0.000 1.051 25 G CA 0.189 45.316 45.100 0.046 0.000 0.809 25 G HN 0.916 nan 8.290 nan 0.000 0.531 26 A N -0.342 122.531 122.820 0.089 0.000 2.483 26 A HA 0.699 5.019 4.320 -0.000 0.000 0.294 26 A C -2.017 175.663 177.584 0.160 0.000 1.077 26 A CA -0.583 51.508 52.037 0.090 0.000 0.633 26 A CB 1.304 20.333 19.000 0.049 0.000 1.318 26 A HN 0.128 nan 8.150 nan 0.000 0.455 27 E N -0.261 120.003 120.200 0.106 0.000 2.272 27 E HA 0.651 5.001 4.350 -0.000 0.000 0.269 27 E C -1.898 174.733 176.600 0.053 0.000 0.877 27 E CA -0.471 55.998 56.400 0.115 0.000 0.755 27 E CB 1.977 31.711 29.700 0.057 0.000 1.192 27 E HN 0.815 nan 8.360 nan 0.000 0.422 28 V N 3.822 123.764 119.914 0.047 0.000 2.483 28 V HA 0.582 4.701 4.120 -0.000 0.000 0.297 28 V C -0.726 175.363 176.094 -0.008 0.000 1.027 28 V CA -0.582 61.724 62.300 0.011 0.000 0.855 28 V CB 1.601 33.433 31.823 0.015 0.000 0.995 28 V HN 0.780 nan 8.190 nan 0.000 0.424 29 S N 5.556 121.232 115.700 -0.041 0.000 2.473 29 S HA 0.799 5.269 4.470 -0.000 0.000 0.307 29 S C -0.835 173.688 174.600 -0.128 0.000 1.094 29 S CA -0.682 57.480 58.200 -0.063 0.000 1.070 29 S CB 1.525 64.699 63.200 -0.043 0.000 1.019 29 S HN 0.500 nan 8.310 nan 0.000 0.480 30 I N 3.140 123.619 120.570 -0.152 0.000 2.339 30 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 30 I C -0.063 175.864 176.117 -0.316 0.000 0.994 30 I CA -0.397 60.762 61.300 -0.235 0.000 1.191 30 I CB 1.418 39.307 38.000 -0.186 0.000 1.343 30 I HN 0.729 nan 8.210 nan 0.000 0.458 31 N N 4.031 122.408 118.700 -0.538 0.000 2.853 31 N HA 0.593 5.332 4.740 -0.000 0.000 0.258 31 N C -1.611 173.569 175.510 -0.549 0.000 1.444 31 N CA -0.571 52.180 53.050 -0.499 0.000 0.837 31 N CB 1.559 39.734 38.487 -0.520 0.000 1.489 31 N HN 0.610 nan 8.380 nan 0.000 0.529 32 H N -0.695 118.132 119.070 -0.404 0.000 3.121 32 H HA 0.438 4.994 4.556 -0.000 0.000 0.337 32 H C -1.765 173.557 175.328 -0.010 0.000 1.198 32 H CA -0.724 55.219 56.048 -0.175 0.000 1.274 32 H CB -0.332 29.363 29.762 -0.112 0.000 1.954 32 H HN 0.388 nan 8.280 nan 0.000 0.531 33 L N 3.197 124.488 121.223 0.112 0.000 2.346 33 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 33 L C -2.283 174.575 176.870 -0.021 0.000 1.007 33 L CA -1.937 52.921 54.840 0.030 0.000 0.818 33 L CB 2.519 44.655 42.059 0.129 0.000 1.284 33 L HN 0.436 nan 8.230 nan 0.000 0.424 34 P HA 0.126 nan 4.420 nan 0.000 0.274 34 P C -0.640 176.654 177.300 -0.009 0.000 1.246 34 P CA -0.470 62.601 63.100 -0.049 0.000 0.795 34 P CB 0.838 32.502 31.700 -0.060 0.000 1.006 35 A N 0.819 123.636 122.820 -0.005 0.000 2.587 35 A HA 0.335 4.655 4.320 -0.000 0.000 0.235 35 A C 1.554 179.147 177.584 0.015 0.000 1.044 35 A CA 0.954 52.995 52.037 0.008 0.000 0.754 35 A CB -1.705 17.298 19.000 0.006 0.000 0.968 35 A HN 0.923 nan 8.150 nan 0.000 0.509 36 G N 0.375 109.193 108.800 0.030 0.000 2.189 36 G HA2 0.130 4.090 3.960 -0.000 0.000 0.267 36 G HA3 0.130 4.090 3.960 -0.000 0.000 0.267 36 G C 0.527 175.445 174.900 0.031 0.000 0.975 36 G CA 0.934 46.055 45.100 0.035 0.000 0.644 36 G HN 2.248 nan 8.290 nan 0.000 0.537 37 A N -0.872 121.965 122.820 0.028 0.000 2.288 37 A HA 1.077 5.397 4.320 -0.000 0.000 0.328 37 A C 0.574 178.179 177.584 0.036 0.000 1.123 37 A CA 0.316 52.368 52.037 0.026 0.000 0.861 37 A CB 1.794 20.804 19.000 0.015 0.000 1.272 37 A HN 2.027 nan 8.150 nan 0.000 0.490 38 G N -1.647 107.172 108.800 0.030 0.000 2.576 38 G HA2 0.517 4.476 3.960 -0.000 0.000 0.290 38 G HA3 0.517 4.476 3.960 -0.000 0.000 0.290 38 G C -1.259 173.640 174.900 -0.001 0.000 1.442 38 G CA -0.464 44.650 45.100 0.023 0.000 0.792 38 G HN 1.018 nan 8.290 nan 0.000 0.491 39 V N 2.290 122.178 119.914 -0.043 0.000 2.493 39 V HA 0.142 4.262 4.120 -0.000 0.000 0.292 39 V C -0.683 175.314 176.094 -0.161 0.000 1.016 39 V CA -0.186 62.020 62.300 -0.156 0.000 1.097 39 V CB 1.294 32.928 31.823 -0.315 0.000 0.947 39 V HN 0.666 nan 8.190 nan 0.000 0.479 40 P HA 0.003 nan 4.420 nan 0.000 0.244 40 P C -0.287 177.112 177.300 0.164 0.000 1.211 40 P CA 0.691 63.833 63.100 0.070 0.000 0.760 40 P CB -0.146 31.642 31.700 0.147 0.000 0.961 41 F N -3.071 116.909 119.950 0.050 0.000 2.685 41 F HA 0.652 5.179 4.527 -0.001 0.000 0.315 41 F C -1.421 174.434 175.800 0.093 0.000 1.126 41 F CA -1.792 56.240 58.000 0.053 0.000 0.950 41 F CB 0.722 39.745 39.000 0.038 0.000 1.360 41 F HN -0.446 nan 8.300 nan 0.000 0.469 42 V N 2.392 122.494 119.914 0.314 0.000 2.581 42 V HA 0.611 4.730 4.120 -0.000 0.000 0.303 42 V C -0.643 175.689 176.094 0.397 0.000 1.041 42 V CA -0.301 62.129 62.300 0.215 0.000 0.907 42 V CB 1.442 33.326 31.823 0.102 0.000 0.994 42 V HN 1.151 nan 8.190 nan 0.000 0.442 43 H N 1.605 120.766 119.070 0.152 0.000 3.017 43 H HA 0.765 5.321 4.556 -0.000 0.000 0.346 43 H C -0.934 174.424 175.328 0.049 0.000 1.286 43 H CA -0.408 55.718 56.048 0.131 0.000 1.120 43 H CB 1.763 31.662 29.762 0.228 0.000 1.860 43 H HN 0.644 nan 8.280 nan 0.000 0.542 44 S N 0.777 116.426 115.700 -0.084 0.000 2.841 44 S HA 0.548 5.018 4.470 -0.000 0.000 0.318 44 S C -0.855 173.653 174.600 -0.153 0.000 1.127 44 S CA -0.853 57.283 58.200 -0.106 0.000 0.883 44 S CB 2.504 65.690 63.200 -0.022 0.000 1.271 44 S HN 0.806 nan 8.310 nan 0.000 0.567 45 H N -0.379 118.730 119.070 0.066 0.000 2.821 45 H HA 0.468 5.024 4.556 -0.000 0.000 0.373 45 H C 0.148 175.512 175.328 0.059 0.000 1.165 45 H CA -0.713 55.389 56.048 0.091 0.000 1.154 45 H CB 2.197 32.018 29.762 0.098 0.000 1.765 45 H HN 0.633 nan 8.280 nan 0.000 0.549 46 K N 0.350 120.849 120.400 0.165 0.000 2.044 46 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 46 K C 1.269 177.929 176.600 0.100 0.000 1.049 46 K CA 1.407 57.755 56.287 0.102 0.000 0.945 46 K CB 0.382 32.927 32.500 0.074 0.000 0.724 46 K HN 0.579 nan 8.250 nan 0.000 0.440 47 Q N -0.872 118.997 119.800 0.116 0.000 2.040 47 Q HA 0.183 4.523 4.340 -0.000 0.000 0.212 47 Q C -0.583 175.454 176.000 0.061 0.000 0.766 47 Q CA -0.340 55.509 55.803 0.077 0.000 0.967 47 Q CB 0.474 29.246 28.738 0.056 0.000 1.202 47 Q HN -0.065 nan 8.270 nan 0.000 0.446 48 N N 2.518 121.259 118.700 0.069 0.000 2.438 48 N HA 0.147 4.887 4.740 -0.000 0.000 0.282 48 N C -1.137 174.325 175.510 -0.080 0.000 1.037 48 N CA -0.213 52.817 53.050 -0.033 0.000 0.942 48 N CB 1.718 40.130 38.487 -0.125 0.000 1.136 48 N HN 0.362 nan 8.380 nan 0.000 0.481 49 E N 0.998 121.168 120.200 -0.049 0.000 2.349 49 E HA 0.149 4.499 4.350 -0.000 0.000 0.265 49 E C -0.924 175.645 176.600 -0.053 0.000 1.064 49 E CA -0.270 56.116 56.400 -0.024 0.000 0.886 49 E CB 0.891 30.591 29.700 -0.001 0.000 1.036 49 E HN 0.430 nan 8.360 nan 0.000 0.413 50 E N 3.219 123.426 120.200 0.011 0.000 2.248 50 E HA 0.388 4.738 4.350 -0.000 0.000 0.267 50 E C -1.232 175.471 176.600 0.171 0.000 0.877 50 E CA -0.648 55.788 56.400 0.060 0.000 0.759 50 E CB 1.361 31.150 29.700 0.148 0.000 1.182 50 E HN 0.463 nan 8.360 nan 0.000 0.418 51 I N 3.990 124.642 120.570 0.138 0.000 2.389 51 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 51 I C -1.064 175.165 176.117 0.186 0.000 0.999 51 I CA -0.667 60.765 61.300 0.220 0.000 1.129 51 I CB 0.993 39.114 38.000 0.202 0.000 1.288 51 I HN 0.493 nan 8.210 nan 0.000 0.444 52 Y N 3.542 123.890 120.300 0.080 0.000 2.360 52 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 52 Y C 0.724 176.456 175.900 -0.280 0.000 1.039 52 Y CA -0.752 57.324 58.100 -0.040 0.000 1.109 52 Y CB 2.267 40.677 38.460 -0.084 0.000 1.201 52 Y HN 0.572 nan 8.280 nan 0.000 0.458 53 G N 3.781 112.279 108.800 -0.503 0.000 2.702 53 G HA2 0.540 4.500 3.960 -0.000 0.000 0.295 53 G HA3 0.540 4.500 3.960 -0.000 0.000 0.295 53 G C -1.599 172.870 174.900 -0.717 0.000 1.446 53 G CA -0.546 43.652 45.100 -1.503 0.000 0.983 53 G HN 0.395 nan 8.290 nan 0.000 0.520 54 I N 2.805 123.028 120.570 -0.578 0.000 2.322 54 I HA 0.203 4.372 4.170 -0.000 0.000 0.292 54 I C 0.970 176.974 176.117 -0.189 0.000 1.060 54 I CA -0.602 60.565 61.300 -0.222 0.000 1.309 54 I CB 1.609 39.515 38.000 -0.158 0.000 1.415 54 I HN 0.326 nan 8.210 nan 0.000 0.492 55 L N 4.682 125.850 121.223 -0.091 0.000 2.307 55 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 55 L C 0.837 177.699 176.870 -0.014 0.000 1.099 55 L CA 0.774 55.587 54.840 -0.046 0.000 0.816 55 L CB -0.480 41.554 42.059 -0.042 0.000 0.952 55 L HN 0.790 nan 8.230 nan 0.000 0.455 56 S N -3.264 112.434 115.700 -0.002 0.000 2.611 56 S HA 0.717 5.187 4.470 -0.000 0.000 0.268 56 S C 0.052 174.660 174.600 0.012 0.000 1.156 56 S CA -0.453 57.751 58.200 0.006 0.000 0.817 56 S CB 1.195 64.402 63.200 0.012 0.000 1.122 56 S HN 0.555 nan 8.310 nan 0.000 0.466 57 G N 1.071 109.872 108.800 0.001 0.000 2.569 57 G HA2 0.028 3.987 3.960 -0.000 0.000 0.259 57 G HA3 0.028 3.987 3.960 -0.000 0.000 0.259 57 G C -0.644 174.227 174.900 -0.048 0.000 1.263 57 G CA 0.474 45.567 45.100 -0.012 0.000 0.928 57 G HN 1.814 nan 8.290 nan 0.000 0.572 58 K N -1.442 118.909 120.400 -0.082 0.000 2.579 58 K HA 0.813 5.132 4.320 -0.000 0.000 0.284 58 K C 0.059 176.510 176.600 -0.249 0.000 0.990 58 K CA -0.350 55.838 56.287 -0.165 0.000 0.880 58 K CB 1.544 33.939 32.500 -0.175 0.000 1.488 58 K HN 2.363 nan 8.250 nan 0.000 0.425 59 G N 0.127 108.663 108.800 -0.440 0.000 2.435 59 G HA2 0.513 4.473 3.960 -0.000 0.000 0.228 59 G HA3 0.513 4.473 3.960 -0.000 0.000 0.228 59 G C -1.961 172.371 174.900 -0.947 0.000 1.198 59 G CA -0.818 43.915 45.100 -0.612 0.000 0.948 59 G HN 0.377 nan 8.290 nan 0.000 0.487 60 F N -0.555 119.337 119.950 -0.097 0.000 2.643 60 F HA 0.810 5.337 4.527 -0.000 0.000 0.314 60 F C -0.382 175.321 175.800 -0.160 0.000 1.096 60 F CA -0.826 57.108 58.000 -0.111 0.000 0.953 60 F CB 2.528 41.477 39.000 -0.084 0.000 1.345 60 F HN 0.465 nan 8.300 nan 0.000 0.468 61 I N 0.776 121.368 120.570 0.038 0.000 2.571 61 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 61 I C -1.319 174.749 176.117 -0.081 0.000 1.115 61 I CA -0.094 61.141 61.300 -0.108 0.000 1.045 61 I CB 1.839 39.685 38.000 -0.256 0.000 1.238 61 I HN 0.566 nan 8.210 nan 0.000 0.424 62 T N 8.228 122.725 114.554 -0.095 0.000 2.744 62 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 62 T C -0.218 174.419 174.700 -0.106 0.000 0.957 62 T CA -0.129 61.920 62.100 -0.085 0.000 1.002 62 T CB 0.546 69.369 68.868 -0.074 0.000 0.919 62 T HN 0.311 nan 8.240 nan 0.000 0.468 63 I N 3.088 123.601 120.570 -0.094 0.000 2.411 63 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 63 I C -0.358 175.719 176.117 -0.065 0.000 1.012 63 I CA -0.698 60.544 61.300 -0.095 0.000 1.119 63 I CB 1.373 39.311 38.000 -0.103 0.000 1.261 63 I HN 0.578 nan 8.210 nan 0.000 0.448 64 D N 5.701 126.066 120.400 -0.058 0.000 2.697 64 D HA -0.194 4.445 4.640 -0.000 0.000 0.238 64 D C 1.158 177.435 176.300 -0.037 0.000 1.152 64 D CA 1.555 55.531 54.000 -0.040 0.000 0.666 64 D CB -0.776 40.004 40.800 -0.033 0.000 1.037 64 D HN 1.152 nan 8.370 nan 0.000 0.423 65 G N 0.097 108.872 108.800 -0.041 0.000 2.234 65 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 65 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 65 G C 0.165 175.037 174.900 -0.046 0.000 0.987 65 G CA 0.624 45.700 45.100 -0.040 0.000 0.625 65 G HN 0.607 nan 8.290 nan 0.000 0.532 66 E N 0.945 121.117 120.200 -0.047 0.000 2.134 66 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 66 E C 0.273 176.841 176.600 -0.053 0.000 0.959 66 E CA -0.752 55.620 56.400 -0.047 0.000 0.783 66 E CB 0.402 30.080 29.700 -0.037 0.000 1.095 66 E HN 0.479 nan 8.360 nan 0.000 0.399 67 K N 4.720 125.085 120.400 -0.059 0.000 2.211 67 K HA 0.366 4.685 4.320 -0.000 0.000 0.275 67 K C -0.646 175.951 176.600 -0.005 0.000 1.024 67 K CA -0.607 55.648 56.287 -0.053 0.000 0.887 67 K CB 0.957 33.388 32.500 -0.116 0.000 1.084 67 K HN 0.249 nan 8.250 nan 0.000 0.463 68 I N 2.817 123.405 120.570 0.030 0.000 2.404 68 I HA 0.212 4.382 4.170 -0.000 0.000 0.293 68 I C 0.263 176.469 176.117 0.149 0.000 0.992 68 I CA -0.779 60.554 61.300 0.055 0.000 1.149 68 I CB 1.345 39.342 38.000 -0.006 0.000 1.315 68 I HN 0.810 nan 8.210 nan 0.000 0.446 69 E N 5.743 126.049 120.200 0.178 0.000 2.373 69 E HA 0.459 4.808 4.350 -0.000 0.000 0.267 69 E C -0.934 175.633 176.600 -0.054 0.000 1.032 69 E CA -0.291 56.192 56.400 0.138 0.000 0.889 69 E CB 1.258 31.037 29.700 0.132 0.000 0.984 69 E HN 0.374 nan 8.360 nan 0.000 0.425 70 L N 2.137 123.238 121.223 -0.204 0.000 2.370 70 L HA 0.431 4.771 4.340 -0.000 0.000 0.266 70 L C -0.339 176.416 176.870 -0.191 0.000 1.002 70 L CA -0.742 53.990 54.840 -0.178 0.000 0.818 70 L CB 1.812 43.752 42.059 -0.198 0.000 1.325 70 L HN 0.592 nan 8.230 nan 0.000 0.418 71 Q N 1.450 121.175 119.800 -0.125 0.000 2.534 71 Q HA 0.743 5.083 4.340 -0.000 0.000 0.290 71 Q C -1.129 174.830 176.000 -0.069 0.000 0.991 71 Q CA -1.089 54.655 55.803 -0.098 0.000 0.783 71 Q CB 2.018 30.712 28.738 -0.073 0.000 1.470 71 Q HN 0.637 nan 8.270 nan 0.000 0.406 72 A N 0.318 123.109 122.820 -0.048 0.000 2.584 72 A HA 0.386 4.705 4.320 -0.000 0.000 0.239 72 A C 1.308 178.889 177.584 -0.005 0.000 1.043 72 A CA 1.373 53.391 52.037 -0.030 0.000 0.756 72 A CB -1.118 17.877 19.000 -0.008 0.000 0.963 72 A HN 1.798 nan 8.150 nan 0.000 0.511 73 G N 1.910 110.713 108.800 0.004 0.000 2.213 73 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.236 73 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.236 73 G C -0.092 174.887 174.900 0.133 0.000 0.991 73 G CA 0.273 45.436 45.100 0.106 0.000 0.629 73 G HN 0.835 nan 8.290 nan 0.000 0.517 74 D N 0.039 120.427 120.400 -0.020 0.000 2.304 74 D HA 0.547 5.187 4.640 -0.000 0.000 0.250 74 D C -0.258 175.952 176.300 -0.149 0.000 1.107 74 D CA 0.321 54.319 54.000 -0.003 0.000 0.885 74 D CB 0.604 41.374 40.800 -0.050 0.000 1.192 74 D HN 0.303 nan 8.370 nan 0.000 0.436 75 W N 2.006 123.324 121.300 0.030 0.000 2.883 75 W HA 0.509 5.169 4.660 -0.000 0.000 0.335 75 W C -0.980 175.564 176.519 0.041 0.000 1.083 75 W CA -0.648 56.725 57.345 0.047 0.000 1.233 75 W CB 1.038 30.520 29.460 0.036 0.000 1.412 75 W HN 0.053 nan 8.180 nan 0.000 0.490 76 L N 2.569 123.947 121.223 0.258 0.000 2.393 76 L HA 0.614 4.953 4.340 -0.000 0.000 0.260 76 L C -0.292 176.693 176.870 0.193 0.000 1.002 76 L CA -1.223 53.715 54.840 0.164 0.000 0.818 76 L CB 2.004 44.090 42.059 0.045 0.000 1.369 76 L HN 0.371 nan 8.230 nan 0.000 0.412 77 R N 2.056 122.630 120.500 0.124 0.000 2.514 77 R HA 0.832 5.172 4.340 -0.000 0.000 0.301 77 R C -1.566 174.776 176.300 0.071 0.000 0.962 77 R CA -0.463 55.703 56.100 0.110 0.000 0.882 77 R CB 1.147 31.491 30.300 0.072 0.000 1.143 77 R HN 0.708 nan 8.270 nan 0.000 0.452 78 I N 3.581 124.199 120.570 0.080 0.000 2.447 78 I HA 0.354 4.523 4.170 -0.000 0.000 0.287 78 I C 0.105 176.249 176.117 0.045 0.000 1.023 78 I CA -0.971 60.353 61.300 0.040 0.000 1.083 78 I CB 1.997 40.009 38.000 0.020 0.000 1.245 78 I HN 0.751 nan 8.210 nan 0.000 0.434 79 A N 7.499 130.336 122.820 0.028 0.000 2.366 79 A HA 0.414 4.733 4.320 -0.000 0.000 0.249 79 A C -1.705 175.908 177.584 0.049 0.000 1.084 79 A CA -0.947 51.109 52.037 0.033 0.000 0.794 79 A CB -0.146 18.868 19.000 0.023 0.000 1.034 79 A HN 0.573 nan 8.150 nan 0.000 0.491 80 P HA -0.188 nan 4.420 nan 0.000 0.216 80 P C 0.528 177.880 177.300 0.087 0.000 1.157 80 P CA 1.684 64.849 63.100 0.107 0.000 0.880 80 P CB 0.090 31.845 31.700 0.092 0.000 0.791 81 D N -0.995 119.435 120.400 0.049 0.000 2.310 81 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 81 D C 1.299 177.604 176.300 0.009 0.000 0.965 81 D CA 0.799 54.816 54.000 0.028 0.000 0.879 81 D CB -0.765 40.047 40.800 0.019 0.000 0.921 81 D HN 0.134 nan 8.370 nan 0.000 0.510 82 G N 1.080 109.883 108.800 0.004 0.000 2.313 82 G HA2 0.036 3.996 3.960 -0.000 0.000 0.250 82 G HA3 0.036 3.996 3.960 -0.000 0.000 0.250 82 G C -0.076 174.790 174.900 -0.057 0.000 1.281 82 G CA -0.237 44.847 45.100 -0.026 0.000 0.917 82 G HN 0.021 nan 8.290 nan 0.000 0.501 83 K N 2.594 122.956 120.400 -0.063 0.000 2.262 83 K HA 0.261 4.581 4.320 -0.000 0.000 0.282 83 K C 0.555 177.086 176.600 -0.115 0.000 1.066 83 K CA -0.345 55.895 56.287 -0.079 0.000 0.901 83 K CB 1.115 33.592 32.500 -0.039 0.000 1.089 83 K HN 0.739 nan 8.250 nan 0.000 0.476 84 R N 2.030 122.419 120.500 -0.186 0.000 2.854 84 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 84 R C -1.188 175.024 176.300 -0.147 0.000 0.996 84 R CA -0.940 55.038 56.100 -0.202 0.000 0.961 84 R CB 1.809 31.937 30.300 -0.287 0.000 1.182 84 R HN 0.615 nan 8.270 nan 0.000 0.479 85 Q N 2.715 122.426 119.800 -0.148 0.000 2.418 85 Q HA 0.313 4.653 4.340 -0.000 0.000 0.240 85 Q C -1.838 174.075 176.000 -0.145 0.000 0.859 85 Q CA -0.462 55.267 55.803 -0.122 0.000 0.916 85 Q CB 1.676 30.362 28.738 -0.088 0.000 1.448 85 Q HN 0.811 nan 8.270 nan 0.000 0.439 86 I N 2.675 123.144 120.570 -0.168 0.000 2.664 86 I HA 0.727 4.896 4.170 -0.000 0.000 0.308 86 I C -0.878 175.169 176.117 -0.116 0.000 0.984 86 I CA -0.201 60.973 61.300 -0.209 0.000 1.213 86 I CB 1.475 39.223 38.000 -0.420 0.000 1.379 86 I HN 0.840 nan 8.210 nan 0.000 0.501 87 S N 5.067 120.722 115.700 -0.074 0.000 2.565 87 S HA 0.789 5.259 4.470 -0.000 0.000 0.269 87 S C -0.663 173.946 174.600 0.015 0.000 1.153 87 S CA -0.757 57.447 58.200 0.007 0.000 0.835 87 S CB 1.202 64.434 63.200 0.052 0.000 1.122 87 S HN 0.922 nan 8.310 nan 0.000 0.462 88 A N 1.181 124.024 122.820 0.038 0.000 2.272 88 A HA 0.866 5.185 4.320 -0.000 0.000 0.275 88 A C 0.757 178.350 177.584 0.015 0.000 1.096 88 A CA -0.204 51.839 52.037 0.010 0.000 0.822 88 A CB -0.298 18.721 19.000 0.032 0.000 1.088 88 A HN 1.851 nan 8.150 nan 0.000 0.495 89 A N -0.156 122.628 122.820 -0.060 0.000 2.313 89 A HA 0.462 4.782 4.320 -0.000 0.000 0.261 89 A C 1.553 179.171 177.584 0.056 0.000 1.090 89 A CA 0.461 52.478 52.037 -0.032 0.000 0.807 89 A CB 0.083 19.000 19.000 -0.139 0.000 1.055 89 A HN 1.379 nan 8.150 nan 0.000 0.492 90 S N -0.353 115.413 115.700 0.110 0.000 2.402 90 S HA -0.132 4.338 4.470 -0.000 0.000 0.229 90 S C 1.050 175.675 174.600 0.041 0.000 1.021 90 S CA 1.770 60.016 58.200 0.077 0.000 0.974 90 S CB -0.341 62.911 63.200 0.086 0.000 0.800 90 S HN 0.822 nan 8.310 nan 0.000 0.484 91 D N -0.188 120.230 120.400 0.030 0.000 2.462 91 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 91 D C -0.028 176.273 176.300 0.002 0.000 1.173 91 D CA -0.073 53.936 54.000 0.015 0.000 0.831 91 D CB 0.227 41.036 40.800 0.015 0.000 1.001 91 D HN 0.204 nan 8.370 nan 0.000 0.499 92 S N 0.614 116.311 115.700 -0.004 0.000 2.542 92 S HA 0.453 4.922 4.470 -0.000 0.000 0.276 92 S C -3.079 171.515 174.600 -0.010 0.000 1.148 92 S CA -0.924 57.269 58.200 -0.012 0.000 0.886 92 S CB 2.204 65.387 63.200 -0.028 0.000 1.109 92 S HN -0.125 nan 8.310 nan 0.000 0.458 93 P HA 0.526 nan 4.420 nan 0.000 0.279 93 P C -0.913 176.406 177.300 0.032 0.000 1.282 93 P CA -0.633 62.476 63.100 0.015 0.000 0.788 93 P CB 0.793 32.502 31.700 0.014 0.000 1.139 94 I N -1.237 119.384 120.570 0.086 0.000 2.656 94 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 94 I C -0.918 175.353 176.117 0.256 0.000 1.144 94 I CA -0.684 60.694 61.300 0.131 0.000 1.038 94 I CB 2.027 40.085 38.000 0.097 0.000 1.244 94 I HN 0.422 nan 8.210 nan 0.000 0.420 95 G N 6.539 115.463 108.800 0.207 0.000 2.470 95 G HA2 0.708 4.668 3.960 -0.000 0.000 0.320 95 G HA3 0.708 4.668 3.960 -0.000 0.000 0.320 95 G C -1.429 173.572 174.900 0.167 0.000 1.245 95 G CA -0.433 44.745 45.100 0.129 0.000 0.935 95 G HN 0.585 nan 8.290 nan 0.000 0.476 96 F N 0.016 119.933 119.950 -0.055 0.000 2.686 96 F HA 0.783 5.310 4.527 -0.000 0.000 0.311 96 F C -1.489 174.230 175.800 -0.135 0.000 1.128 96 F CA -1.791 56.143 58.000 -0.110 0.000 0.946 96 F CB 1.400 40.366 39.000 -0.057 0.000 1.336 96 F HN 0.366 nan 8.300 nan 0.000 0.457 97 L N 1.565 122.787 121.223 -0.003 0.000 2.334 97 L HA 0.659 4.999 4.340 -0.000 0.000 0.276 97 L C -1.201 175.591 176.870 -0.130 0.000 1.014 97 L CA -0.731 54.051 54.840 -0.097 0.000 0.815 97 L CB 2.003 44.011 42.059 -0.086 0.000 1.268 97 L HN 0.821 nan 8.230 nan 0.000 0.428 98 C N 4.269 123.453 119.300 -0.194 0.000 2.356 98 C HA 0.513 4.973 4.460 -0.000 0.000 0.324 98 C C 0.133 175.015 174.990 -0.181 0.000 1.167 98 C CA -0.750 58.030 59.018 -0.395 0.000 1.420 98 C CB 0.058 27.561 27.740 -0.395 0.000 2.036 98 C HN 0.519 nan 8.230 nan 0.000 0.435 99 I N 3.368 123.868 120.570 -0.117 0.000 2.304 99 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 99 I C 0.181 176.276 176.117 -0.038 0.000 1.018 99 I CA 0.117 61.403 61.300 -0.025 0.000 1.260 99 I CB 0.836 38.865 38.000 0.048 0.000 1.390 99 I HN 0.594 nan 8.210 nan 0.000 0.475 100 Q N 6.742 126.521 119.800 -0.035 0.000 2.325 100 Q HA 0.633 4.972 4.340 -0.000 0.000 0.262 100 Q C -1.192 174.791 176.000 -0.027 0.000 0.968 100 Q CA -0.635 55.131 55.803 -0.061 0.000 0.877 100 Q CB 1.916 30.616 28.738 -0.063 0.000 1.253 100 Q HN 0.633 nan 8.270 nan 0.000 0.448 101 V N 0.365 120.258 119.914 -0.036 0.000 3.049 101 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 101 V C -0.929 175.157 176.094 -0.013 0.000 1.148 101 V CA -1.284 61.010 62.300 -0.010 0.000 0.990 101 V CB 1.802 33.623 31.823 -0.003 0.000 1.039 101 V HN 0.734 nan 8.190 nan 0.000 0.430 102 K N 2.664 123.067 120.400 0.004 0.000 2.412 102 K HA 0.559 4.879 4.320 -0.000 0.000 0.284 102 K C 0.480 177.085 176.600 0.008 0.000 1.046 102 K CA 0.358 56.651 56.287 0.010 0.000 0.999 102 K CB 0.657 33.169 32.500 0.020 0.000 0.941 102 K HN 1.291 nan 8.250 nan 0.000 0.474 103 A N 3.461 126.287 122.820 0.010 0.000 2.540 103 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 103 A C 1.242 178.834 177.584 0.014 0.000 1.061 103 A CA 0.691 52.735 52.037 0.011 0.000 0.758 103 A CB -0.378 18.633 19.000 0.018 0.000 0.991 103 A HN 1.139 nan 8.150 nan 0.000 0.502 104 G N 1.277 110.084 108.800 0.011 0.000 2.168 104 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.263 104 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.263 104 G C 1.186 176.097 174.900 0.018 0.000 0.977 104 G CA 1.442 46.551 45.100 0.015 0.000 0.659 104 G HN 2.102 nan 8.290 nan 0.000 0.533 105 S N -1.282 114.428 115.700 0.016 0.000 2.470 105 S HA 0.386 4.855 4.470 -0.000 0.000 0.225 105 S C 1.162 175.777 174.600 0.024 0.000 1.006 105 S CA 0.759 58.971 58.200 0.020 0.000 0.934 105 S CB 0.277 63.488 63.200 0.020 0.000 0.778 105 S HN 1.087 nan 8.310 nan 0.000 0.517 106 L N 2.181 123.415 121.223 0.018 0.000 2.455 106 L HA 0.370 4.709 4.340 -0.000 0.000 0.272 106 L C 0.517 177.427 176.870 0.066 0.000 1.174 106 L CA 0.454 55.312 54.840 0.030 0.000 0.869 106 L CB 0.584 42.634 42.059 -0.016 0.000 1.130 106 L HN 0.226 nan 8.230 nan 0.000 0.474 107 E N 2.375 122.631 120.200 0.094 0.000 3.592 107 E HA 0.399 4.749 4.350 -0.000 0.000 0.326 107 E C 0.057 176.756 176.600 0.166 0.000 0.745 107 E CA -0.216 56.245 56.400 0.102 0.000 1.407 107 E CB -0.188 29.549 29.700 0.063 0.000 2.564 107 E HN 0.736 nan 8.360 nan 0.000 0.527 108 G N -0.226 108.638 108.800 0.106 0.000 2.539 108 G HA2 0.399 4.359 3.960 -0.000 0.000 0.258 108 G HA3 0.399 4.359 3.960 -0.000 0.000 0.258 108 G C -1.182 173.820 174.900 0.169 0.000 1.202 108 G CA 0.189 45.327 45.100 0.063 0.000 0.851 108 G HN 0.386 nan 8.290 nan 0.000 0.556 109 Y N -2.311 117.986 120.300 -0.005 0.000 2.604 109 Y HA 0.579 5.129 4.550 -0.000 0.000 0.331 109 Y C 0.138 176.032 175.900 -0.011 0.000 1.158 109 Y CA -0.801 57.295 58.100 -0.008 0.000 1.056 109 Y CB 0.184 38.638 38.460 -0.009 0.000 1.330 109 Y HN 1.105 nan 8.280 nan 0.000 0.457 113 D N 0.189 120.559 120.400 -0.049 0.000 2.059 113 D HA 0.275 4.915 4.640 -0.000 0.000 0.398 113 D C 1.139 177.439 176.300 -0.001 0.000 1.003 113 D CA 0.523 54.519 54.000 -0.007 0.000 0.916 113 D CB 0.297 41.116 40.800 0.031 0.000 1.647 113 D HN 0.583 nan 8.370 nan 0.000 0.529 114 G N 0.566 109.362 108.800 -0.007 0.000 2.467 114 G HA2 0.478 4.437 3.960 -0.000 0.000 0.257 114 G HA3 0.478 4.437 3.960 -0.000 0.000 0.257 114 G C -0.521 174.373 174.900 -0.009 0.000 1.227 114 G CA -0.131 44.967 45.100 -0.003 0.000 0.835 114 G HN 0.077 nan 8.290 nan 0.000 0.556 115 V N 2.316 122.227 119.914 -0.005 0.000 2.443 115 V HA 0.212 4.331 4.120 -0.000 0.000 0.293 115 V C 0.134 176.224 176.094 -0.007 0.000 1.021 115 V CA -0.721 61.575 62.300 -0.007 0.000 0.848 115 V CB 1.578 33.398 31.823 -0.004 0.000 0.998 115 V HN 0.584 nan 8.190 nan 0.000 0.424 116 V N 4.108 124.016 119.914 -0.009 0.000 2.614 116 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 116 V C 0.368 176.458 176.094 -0.008 0.000 1.049 116 V CA -0.246 62.049 62.300 -0.009 0.000 1.038 116 V CB 1.408 33.224 31.823 -0.011 0.000 0.980 116 V HN 0.905 nan 8.190 nan 0.000 0.481 117 Q N 4.489 124.284 119.800 -0.008 0.000 2.423 117 Q HA 0.397 4.737 4.340 -0.000 0.000 0.235 117 Q C -0.357 175.639 176.000 -0.007 0.000 1.100 117 Q CA 0.183 55.982 55.803 -0.007 0.000 0.908 117 Q CB 0.260 28.994 28.738 -0.007 0.000 1.312 117 Q HN 0.643 nan 8.270 nan 0.000 0.497 118 L N 0.000 121.219 121.223 -0.007 0.000 2.949 118 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 118 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 118 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502