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_A 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 0.000 176.590 176.600 -0.017 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 2 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 3 N N 0.803 119.566 118.700 0.105 0.000 2.421 3 N HA 0.073 4.813 4.740 0.000 0.000 0.201 3 N C -0.909 174.709 175.510 0.181 0.000 1.198 3 N CA 0.031 53.147 53.050 0.110 0.000 0.838 3 N CB 0.011 38.563 38.487 0.109 0.000 1.011 3 N HN 0.439 nan 8.380 nan 0.000 0.463 4 Y N -2.233 118.060 120.300 -0.012 0.000 2.656 4 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 4 Y C -1.919 173.971 175.900 -0.016 0.000 1.179 4 Y CA -1.320 56.772 58.100 -0.014 0.000 1.050 4 Y CB 0.940 39.393 38.460 -0.011 0.000 1.308 4 Y HN -0.233 nan 8.280 nan 0.000 0.456 5 Q N 2.129 121.844 119.800 -0.141 0.000 2.345 5 Q HA 0.508 4.848 4.340 0.000 0.000 0.275 5 Q C -1.620 174.401 176.000 0.036 0.000 1.063 5 Q CA -1.190 54.498 55.803 -0.193 0.000 0.819 5 Q CB 3.639 32.301 28.738 -0.126 0.000 1.356 5 Q HN 0.753 nan 8.270 nan 0.000 0.418 9 V N 2.056 121.958 119.914 -0.019 0.000 2.487 9 V HA 0.805 4.925 4.120 0.000 0.000 0.298 9 V C 0.583 176.654 176.094 -0.038 0.000 1.028 9 V CA -0.744 61.537 62.300 -0.033 0.000 0.860 9 V CB 1.458 33.253 31.823 -0.048 0.000 0.991 9 V HN 1.151 nan 8.190 nan 0.000 0.427 10 A N 2.919 125.718 122.820 -0.036 0.000 2.507 10 A HA 0.147 4.467 4.320 0.000 0.000 0.235 10 A C 1.347 178.897 177.584 -0.056 0.000 1.070 10 A CA 0.424 52.442 52.037 -0.033 0.000 0.768 10 A CB 0.106 19.095 19.000 -0.019 0.000 1.011 10 A HN 1.010 nan 8.150 nan 0.000 0.502 11 Q N -0.135 119.639 119.800 -0.043 0.000 2.112 11 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 11 Q C -0.162 175.777 176.000 -0.103 0.000 0.987 11 Q CA 2.088 57.857 55.803 -0.056 0.000 0.858 11 Q CB 0.011 28.735 28.738 -0.023 0.000 0.905 11 Q HN 0.797 nan 8.270 nan 0.000 0.420 12 D N -0.420 119.944 120.400 -0.058 0.000 2.772 12 D HA 0.274 4.914 4.640 0.000 0.000 0.272 12 D C -1.104 175.185 176.300 -0.018 0.000 1.314 12 D CA 0.057 54.042 54.000 -0.024 0.000 0.835 12 D CB 0.736 41.684 40.800 0.247 0.000 1.080 12 D HN 0.217 nan 8.370 nan 0.000 0.482 13 A N 0.778 123.515 122.820 -0.139 0.000 2.306 13 A HA 0.614 4.934 4.320 0.000 0.000 0.314 13 A C 0.199 177.709 177.584 -0.123 0.000 1.164 13 A CA -0.582 51.417 52.037 -0.062 0.000 0.822 13 A CB 1.003 19.974 19.000 -0.048 0.000 1.130 13 A HN 0.050 nan 8.150 nan 0.000 0.496 14 R N 0.776 121.266 120.500 -0.018 0.000 2.246 14 R HA 0.540 4.880 4.340 0.000 0.000 0.332 14 R C -0.754 175.526 176.300 -0.033 0.000 0.974 14 R CA -0.326 55.755 56.100 -0.032 0.000 0.837 14 R CB 1.389 31.718 30.300 0.049 0.000 1.145 14 R HN 0.713 nan 8.270 nan 0.000 0.467 15 V N -0.913 118.967 119.914 -0.057 0.000 3.232 15 V HA 0.570 4.690 4.120 0.000 0.000 0.303 15 V C -0.953 175.122 176.094 -0.032 0.000 1.311 15 V CA -1.198 61.082 62.300 -0.033 0.000 1.061 15 V CB 2.548 34.353 31.823 -0.030 0.000 1.085 15 V HN 0.604 nan 8.190 nan 0.000 0.447 16 E N 0.791 120.987 120.200 -0.007 0.000 2.212 16 E HA 0.615 4.965 4.350 0.000 0.000 0.268 16 E C -0.380 176.234 176.600 0.023 0.000 0.902 16 E CA -0.714 55.691 56.400 0.010 0.000 0.779 16 E CB 2.044 31.760 29.700 0.026 0.000 1.172 16 E HN 0.589 nan 8.360 nan 0.000 0.409 17 L N 1.944 123.187 121.223 0.032 0.000 2.477 17 L HA -0.007 4.333 4.340 0.000 0.000 0.220 17 L C 1.870 178.768 176.870 0.046 0.000 1.106 17 L CA 0.866 55.723 54.840 0.028 0.000 0.851 17 L CB -0.809 41.258 42.059 0.013 0.000 0.994 17 L HN 0.741 nan 8.230 nan 0.000 0.462 18 H N 0.990 120.058 119.070 -0.004 0.000 2.252 18 H HA -0.216 4.340 4.556 0.000 0.000 0.292 18 H C 1.178 176.505 175.328 -0.002 0.000 1.082 18 H CA 2.457 58.505 56.048 -0.000 0.000 1.229 18 H CB 0.304 30.068 29.762 0.004 0.000 1.353 18 H HN 0.275 nan 8.280 nan 0.000 0.488 19 D N -0.269 120.230 120.400 0.166 0.000 2.149 19 D HA -0.071 4.569 4.640 0.000 0.000 0.201 19 D C 2.449 178.747 176.300 -0.004 0.000 0.972 19 D CA 0.994 55.045 54.000 0.085 0.000 0.835 19 D CB -0.311 40.559 40.800 0.116 0.000 0.966 19 D HN 0.274 nan 8.370 nan 0.000 0.476 20 S N 0.119 115.820 115.700 0.001 0.000 2.402 20 S HA 0.003 4.473 4.470 0.000 0.000 0.229 20 S C 1.887 176.464 174.600 -0.038 0.000 1.021 20 S CA 0.553 58.743 58.200 -0.015 0.000 0.974 20 S CB 0.104 63.300 63.200 -0.006 0.000 0.800 20 S HN 0.250 nan 8.310 nan 0.000 0.484 21 L N 0.348 121.538 121.223 -0.055 0.000 2.693 21 L HA 0.376 4.716 4.340 0.000 0.000 0.235 21 L C 0.854 177.659 176.870 -0.109 0.000 1.127 21 L CA 0.093 54.892 54.840 -0.068 0.000 0.914 21 L CB -0.126 41.906 42.059 -0.046 0.000 1.193 21 L HN 0.262 nan 8.230 nan 0.000 0.502 22 A N 1.075 123.800 122.820 -0.158 0.000 2.739 22 A HA -0.201 4.119 4.320 0.000 0.000 0.296 22 A C 0.299 177.721 177.584 -0.269 0.000 1.488 22 A CA 0.366 52.274 52.037 -0.214 0.000 0.746 22 A CB -2.398 16.528 19.000 -0.124 0.000 1.047 22 A HN 0.328 nan 8.150 nan 0.000 0.477 23 L N -0.631 120.355 121.223 -0.395 0.000 2.467 23 L HA 0.393 4.733 4.340 0.000 0.000 0.270 23 L C 1.759 178.463 176.870 -0.277 0.000 1.205 23 L CA 0.587 55.264 54.840 -0.272 0.000 0.828 23 L CB 0.751 42.709 42.059 -0.168 0.000 1.101 23 L HN 0.840 nan 8.230 nan 0.000 0.479 24 T N -3.670 110.837 114.554 -0.078 0.000 2.986 24 T HA 0.145 4.495 4.350 0.000 0.000 0.264 24 T C 1.060 175.791 174.700 0.052 0.000 0.964 24 T CA 0.334 62.437 62.100 0.005 0.000 0.895 24 T CB 0.497 69.364 68.868 -0.002 0.000 1.163 24 T HN 0.692 nan 8.240 nan 0.000 0.517 25 G N 0.425 109.251 108.800 0.042 0.000 3.228 25 G HA2 0.705 4.665 3.960 0.000 0.000 0.245 25 G HA3 0.705 4.665 3.960 0.000 0.000 0.245 25 G C 0.227 175.161 174.900 0.057 0.000 1.051 25 G CA 0.190 45.318 45.100 0.046 0.000 0.809 25 G HN 0.912 nan 8.290 nan 0.000 0.531 26 A N -0.332 122.541 122.820 0.089 0.000 2.515 26 A HA 0.703 5.023 4.320 0.000 0.000 0.292 26 A C -2.012 175.667 177.584 0.158 0.000 1.065 26 A CA -0.584 51.507 52.037 0.089 0.000 0.641 26 A CB 1.359 20.389 19.000 0.049 0.000 1.306 26 A HN 0.119 nan 8.150 nan 0.000 0.441 27 E N -0.239 120.024 120.200 0.105 0.000 2.248 27 E HA 0.649 4.999 4.350 0.000 0.000 0.267 27 E C -1.892 174.739 176.600 0.053 0.000 0.877 27 E CA -0.473 55.996 56.400 0.114 0.000 0.759 27 E CB 1.965 31.698 29.700 0.055 0.000 1.182 27 E HN 0.797 nan 8.360 nan 0.000 0.418 28 V N 3.854 123.796 119.914 0.047 0.000 2.483 28 V HA 0.572 4.692 4.120 0.000 0.000 0.297 28 V C -0.703 175.386 176.094 -0.008 0.000 1.027 28 V CA -0.588 61.718 62.300 0.011 0.000 0.855 28 V CB 1.561 33.394 31.823 0.016 0.000 0.995 28 V HN 0.777 nan 8.190 nan 0.000 0.424 29 S N 5.601 121.277 115.700 -0.040 0.000 2.473 29 S HA 0.799 5.269 4.470 0.000 0.000 0.307 29 S C -0.825 173.700 174.600 -0.126 0.000 1.094 29 S CA -0.681 57.483 58.200 -0.061 0.000 1.070 29 S CB 1.515 64.691 63.200 -0.041 0.000 1.019 29 S HN 0.501 nan 8.310 nan 0.000 0.480 30 I N 3.140 123.620 120.570 -0.150 0.000 2.339 30 I HA 0.506 4.676 4.170 0.000 0.000 0.290 30 I C -0.070 175.858 176.117 -0.316 0.000 0.994 30 I CA -0.407 60.753 61.300 -0.234 0.000 1.191 30 I CB 1.428 39.317 38.000 -0.186 0.000 1.343 30 I HN 0.728 nan 8.210 nan 0.000 0.458 31 N N 4.041 122.418 118.700 -0.538 0.000 2.853 31 N HA 0.595 5.335 4.740 0.000 0.000 0.258 31 N C -1.611 173.570 175.510 -0.550 0.000 1.444 31 N CA -0.569 52.182 53.050 -0.499 0.000 0.837 31 N CB 1.560 39.738 38.487 -0.515 0.000 1.489 31 N HN 0.609 nan 8.380 nan 0.000 0.529 32 H N -0.697 118.132 119.070 -0.402 0.000 3.121 32 H HA 0.439 4.995 4.556 0.000 0.000 0.337 32 H C -1.760 173.561 175.328 -0.012 0.000 1.198 32 H CA -0.727 55.215 56.048 -0.177 0.000 1.274 32 H CB -0.327 29.366 29.762 -0.114 0.000 1.954 32 H HN 0.388 nan 8.280 nan 0.000 0.531 33 L N 3.208 124.498 121.223 0.111 0.000 2.346 33 L HA 0.547 4.887 4.340 0.000 0.000 0.276 33 L C -2.282 174.576 176.870 -0.020 0.000 1.006 33 L CA -1.932 52.927 54.840 0.031 0.000 0.817 33 L CB 2.533 44.670 42.059 0.130 0.000 1.272 33 L HN 0.438 nan 8.230 nan 0.000 0.421 34 P HA 0.125 nan 4.420 nan 0.000 0.274 34 P C -0.642 176.653 177.300 -0.009 0.000 1.246 34 P CA -0.470 62.601 63.100 -0.049 0.000 0.795 34 P CB 0.843 32.507 31.700 -0.061 0.000 1.006 35 A N 0.778 123.596 122.820 -0.005 0.000 2.587 35 A HA 0.337 4.657 4.320 0.000 0.000 0.235 35 A C 1.550 179.143 177.584 0.015 0.000 1.044 35 A CA 0.947 52.988 52.037 0.008 0.000 0.754 35 A CB -1.709 17.295 19.000 0.006 0.000 0.968 35 A HN 0.923 nan 8.150 nan 0.000 0.509 36 G N 0.381 109.200 108.800 0.030 0.000 2.189 36 G HA2 0.132 4.092 3.960 0.000 0.000 0.267 36 G HA3 0.132 4.092 3.960 0.000 0.000 0.267 36 G C 0.521 175.439 174.900 0.031 0.000 0.975 36 G CA 0.916 46.037 45.100 0.035 0.000 0.644 36 G HN 2.246 nan 8.290 nan 0.000 0.537 37 A N -0.865 121.972 122.820 0.029 0.000 2.288 37 A HA 1.076 5.396 4.320 0.000 0.000 0.328 37 A C 0.569 178.175 177.584 0.037 0.000 1.123 37 A CA 0.319 52.371 52.037 0.026 0.000 0.861 37 A CB 1.805 20.814 19.000 0.016 0.000 1.272 37 A HN 2.025 nan 8.150 nan 0.000 0.490 38 G N -1.605 107.214 108.800 0.030 0.000 2.576 38 G HA2 0.518 4.478 3.960 0.000 0.000 0.290 38 G HA3 0.518 4.478 3.960 0.000 0.000 0.290 38 G C -1.240 173.659 174.900 -0.002 0.000 1.442 38 G CA -0.467 44.646 45.100 0.023 0.000 0.792 38 G HN 1.022 nan 8.290 nan 0.000 0.491 39 V N 2.272 122.160 119.914 -0.043 0.000 2.509 39 V HA 0.138 4.258 4.120 0.000 0.000 0.297 39 V C -0.678 175.319 176.094 -0.161 0.000 1.014 39 V CA -0.165 62.041 62.300 -0.156 0.000 1.127 39 V CB 1.280 32.913 31.823 -0.315 0.000 0.925 39 V HN 0.669 nan 8.190 nan 0.000 0.480 40 P HA 0.006 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 0.684 63.825 63.100 0.069 0.000 0.760 40 P CB -0.143 31.644 31.700 0.146 0.000 0.961 41 F N -3.061 116.919 119.950 0.050 0.000 2.685 41 F HA 0.654 5.182 4.527 0.000 0.000 0.315 41 F C -1.406 174.449 175.800 0.092 0.000 1.126 41 F CA -1.791 56.241 58.000 0.053 0.000 0.950 41 F CB 0.722 39.744 39.000 0.037 0.000 1.360 41 F HN -0.446 nan 8.300 nan 0.000 0.469 42 V N 2.369 122.470 119.914 0.312 0.000 2.581 42 V HA 0.610 4.730 4.120 0.000 0.000 0.303 42 V C -0.636 175.696 176.094 0.396 0.000 1.041 42 V CA -0.299 62.130 62.300 0.215 0.000 0.907 42 V CB 1.449 33.334 31.823 0.102 0.000 0.994 42 V HN 1.151 nan 8.190 nan 0.000 0.442 43 H N 1.588 120.748 119.070 0.151 0.000 3.017 43 H HA 0.768 5.324 4.556 0.000 0.000 0.346 43 H C -0.943 174.414 175.328 0.049 0.000 1.286 43 H CA -0.412 55.714 56.048 0.130 0.000 1.120 43 H CB 1.761 31.658 29.762 0.226 0.000 1.860 43 H HN 0.645 nan 8.280 nan 0.000 0.542 44 S N 0.714 116.361 115.700 -0.088 0.000 2.811 44 S HA 0.546 5.016 4.470 0.000 0.000 0.311 44 S C -0.873 173.633 174.600 -0.157 0.000 1.152 44 S CA -0.861 57.273 58.200 -0.110 0.000 0.864 44 S CB 2.520 65.706 63.200 -0.024 0.000 1.226 44 S HN 0.806 nan 8.310 nan 0.000 0.541 45 H N -0.366 118.742 119.070 0.064 0.000 2.821 45 H HA 0.470 5.026 4.556 0.000 0.000 0.373 45 H C 0.151 175.514 175.328 0.058 0.000 1.165 45 H CA -0.716 55.387 56.048 0.090 0.000 1.154 45 H CB 2.198 32.019 29.762 0.097 0.000 1.765 45 H HN 0.633 nan 8.280 nan 0.000 0.549 46 K N 0.348 120.848 120.400 0.165 0.000 2.044 46 K HA -0.084 4.236 4.320 0.000 0.000 0.204 46 K C 1.264 177.924 176.600 0.099 0.000 1.049 46 K CA 1.375 57.723 56.287 0.101 0.000 0.945 46 K CB 0.381 32.925 32.500 0.074 0.000 0.724 46 K HN 0.578 nan 8.250 nan 0.000 0.440 47 Q N -0.825 119.044 119.800 0.115 0.000 2.040 47 Q HA 0.185 4.526 4.340 0.000 0.000 0.212 47 Q C -0.585 175.451 176.000 0.060 0.000 0.766 47 Q CA -0.338 55.510 55.803 0.076 0.000 0.967 47 Q CB 0.483 29.254 28.738 0.056 0.000 1.202 47 Q HN -0.065 nan 8.270 nan 0.000 0.446 48 N N 2.526 121.266 118.700 0.068 0.000 2.438 48 N HA 0.145 4.885 4.740 0.000 0.000 0.282 48 N C -1.130 174.333 175.510 -0.079 0.000 1.037 48 N CA -0.217 52.814 53.050 -0.033 0.000 0.942 48 N CB 1.721 40.134 38.487 -0.123 0.000 1.136 48 N HN 0.362 nan 8.380 nan 0.000 0.481 49 E N 1.019 121.190 120.200 -0.048 0.000 2.373 49 E HA 0.131 4.481 4.350 0.000 0.000 0.263 49 E C -0.907 175.661 176.600 -0.053 0.000 1.073 49 E CA -0.231 56.155 56.400 -0.024 0.000 0.894 49 E CB 0.867 30.566 29.700 -0.001 0.000 1.008 49 E HN 0.429 nan 8.360 nan 0.000 0.420 50 E N 3.248 123.455 120.200 0.010 0.000 2.248 50 E HA 0.384 4.734 4.350 0.000 0.000 0.267 50 E C -1.229 175.474 176.600 0.172 0.000 0.877 50 E CA -0.643 55.792 56.400 0.060 0.000 0.759 50 E CB 1.341 31.128 29.700 0.145 0.000 1.182 50 E HN 0.462 nan 8.360 nan 0.000 0.418 51 I N 3.999 124.650 120.570 0.136 0.000 2.389 51 I HA 0.308 4.478 4.170 0.000 0.000 0.288 51 I C -1.060 175.168 176.117 0.185 0.000 0.999 51 I CA -0.671 60.761 61.300 0.220 0.000 1.129 51 I CB 1.000 39.120 38.000 0.201 0.000 1.288 51 I HN 0.494 nan 8.210 nan 0.000 0.444 52 Y N 3.514 123.863 120.300 0.081 0.000 2.360 52 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 52 Y C 0.708 176.442 175.900 -0.276 0.000 1.039 52 Y CA -0.769 57.308 58.100 -0.039 0.000 1.109 52 Y CB 2.286 40.696 38.460 -0.082 0.000 1.201 52 Y HN 0.572 nan 8.280 nan 0.000 0.458 53 G N 3.767 112.267 108.800 -0.502 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 -1.586 172.882 174.900 -0.719 0.000 1.446 53 G CA -0.548 43.648 45.100 -1.507 0.000 0.983 53 G HN 0.398 nan 8.290 nan 0.000 0.520 54 I N 2.808 123.031 120.570 -0.579 0.000 2.322 54 I HA 0.196 4.366 4.170 0.000 0.000 0.292 54 I C 0.987 176.989 176.117 -0.191 0.000 1.060 54 I CA -0.586 60.580 61.300 -0.223 0.000 1.309 54 I CB 1.599 39.504 38.000 -0.158 0.000 1.415 54 I HN 0.326 nan 8.210 nan 0.000 0.492 55 L N 4.686 125.853 121.223 -0.094 0.000 2.209 55 L HA 0.145 4.485 4.340 0.000 0.000 0.207 55 L C 0.853 177.713 176.870 -0.015 0.000 1.094 55 L CA 0.794 55.606 54.840 -0.048 0.000 0.790 55 L CB -0.486 41.547 42.059 -0.043 0.000 0.932 55 L HN 0.792 nan 8.230 nan 0.000 0.447 56 S N -3.268 112.430 115.700 -0.004 0.000 2.615 56 S HA 0.719 5.189 4.470 0.000 0.000 0.269 56 S C 0.060 174.666 174.600 0.010 0.000 1.161 56 S CA -0.451 57.752 58.200 0.005 0.000 0.817 56 S CB 1.200 64.406 63.200 0.011 0.000 1.131 56 S HN 0.555 nan 8.310 nan 0.000 0.467 57 G N 1.065 109.865 108.800 0.000 0.000 2.569 57 G HA2 0.023 3.983 3.960 0.000 0.000 0.259 57 G HA3 0.023 3.983 3.960 0.000 0.000 0.259 57 G C -0.637 174.234 174.900 -0.049 0.000 1.263 57 G CA 0.484 45.576 45.100 -0.013 0.000 0.928 57 G HN 1.806 nan 8.290 nan 0.000 0.572 58 K N -1.456 118.895 120.400 -0.082 0.000 2.579 58 K HA 0.813 5.133 4.320 0.000 0.000 0.284 58 K C 0.070 176.520 176.600 -0.250 0.000 0.990 58 K CA -0.344 55.843 56.287 -0.166 0.000 0.880 58 K CB 1.531 33.925 32.500 -0.177 0.000 1.488 58 K HN 2.366 nan 8.250 nan 0.000 0.425 59 G N 0.082 108.616 108.800 -0.444 0.000 2.435 59 G HA2 0.507 4.467 3.960 0.000 0.000 0.228 59 G HA3 0.507 4.467 3.960 0.000 0.000 0.228 59 G C -1.960 172.361 174.900 -0.965 0.000 1.198 59 G CA -0.807 43.922 45.100 -0.617 0.000 0.948 59 G HN 0.379 nan 8.290 nan 0.000 0.487 60 F N -0.536 119.356 119.950 -0.096 0.000 2.645 60 F HA 0.804 5.331 4.527 0.000 0.000 0.310 60 F C -0.403 175.301 175.800 -0.159 0.000 1.102 60 F CA -0.812 57.122 58.000 -0.110 0.000 0.952 60 F CB 2.511 41.461 39.000 -0.084 0.000 1.326 60 F HN 0.470 nan 8.300 nan 0.000 0.456 61 I N 0.792 121.385 120.570 0.038 0.000 2.571 61 I HA 0.474 4.644 4.170 0.000 0.000 0.289 61 I C -1.310 174.759 176.117 -0.081 0.000 1.115 61 I CA -0.103 61.133 61.300 -0.107 0.000 1.045 61 I CB 1.866 39.714 38.000 -0.255 0.000 1.238 61 I HN 0.570 nan 8.210 nan 0.000 0.424 62 T N 8.217 122.714 114.554 -0.095 0.000 2.749 62 T HA 0.556 4.906 4.350 0.000 0.000 0.287 62 T C -0.231 174.406 174.700 -0.105 0.000 0.970 62 T CA -0.141 61.908 62.100 -0.085 0.000 0.980 62 T CB 0.551 69.375 68.868 -0.073 0.000 0.924 62 T HN 0.310 nan 8.240 nan 0.000 0.456 63 I N 3.030 123.544 120.570 -0.094 0.000 2.410 63 I HA 0.244 4.414 4.170 0.000 0.000 0.286 63 I C -0.352 175.726 176.117 -0.065 0.000 1.009 63 I CA -0.711 60.532 61.300 -0.095 0.000 1.111 63 I CB 1.401 39.339 38.000 -0.103 0.000 1.262 63 I HN 0.571 nan 8.210 nan 0.000 0.443 64 D N 5.697 126.063 120.400 -0.057 0.000 2.697 64 D HA -0.195 4.445 4.640 0.000 0.000 0.238 64 D C 1.162 177.440 176.300 -0.037 0.000 1.152 64 D CA 1.574 55.550 54.000 -0.040 0.000 0.666 64 D CB -0.767 40.013 40.800 -0.033 0.000 1.037 64 D HN 1.154 nan 8.370 nan 0.000 0.423 65 G N 0.089 108.865 108.800 -0.041 0.000 2.234 65 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 65 G HA3 -0.370 3.590 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 0.621 45.697 45.100 -0.040 0.000 0.625 65 G HN 0.606 nan 8.290 nan 0.000 0.532 66 E N 0.942 121.114 120.200 -0.047 0.000 2.134 66 E HA 0.509 4.859 4.350 0.000 0.000 0.278 66 E C 0.280 176.849 176.600 -0.053 0.000 0.959 66 E CA -0.754 55.618 56.400 -0.046 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 4.713 125.078 120.400 -0.059 0.000 2.211 67 K HA 0.363 4.683 4.320 0.000 0.000 0.275 67 K C -0.641 175.956 176.600 -0.005 0.000 1.024 67 K CA -0.602 55.653 56.287 -0.052 0.000 0.887 67 K CB 0.950 33.381 32.500 -0.115 0.000 1.084 67 K HN 0.250 nan 8.250 nan 0.000 0.463 68 I N 2.831 123.419 120.570 0.030 0.000 2.404 68 I HA 0.211 4.381 4.170 0.000 0.000 0.293 68 I C 0.260 176.467 176.117 0.149 0.000 0.992 68 I CA -0.782 60.551 61.300 0.055 0.000 1.149 68 I CB 1.333 39.329 38.000 -0.006 0.000 1.315 68 I HN 0.810 nan 8.210 nan 0.000 0.446 69 E N 5.775 126.083 120.200 0.180 0.000 2.373 69 E HA 0.453 4.803 4.350 0.000 0.000 0.267 69 E C -0.936 175.632 176.600 -0.054 0.000 1.032 69 E CA -0.276 56.208 56.400 0.140 0.000 0.889 69 E CB 1.240 31.021 29.700 0.134 0.000 0.984 69 E HN 0.375 nan 8.360 nan 0.000 0.425 70 L N 2.156 123.257 121.223 -0.205 0.000 2.388 70 L HA 0.426 4.766 4.340 0.000 0.000 0.264 70 L C -0.342 176.413 176.870 -0.193 0.000 0.998 70 L CA -0.739 53.993 54.840 -0.179 0.000 0.817 70 L CB 1.816 43.756 42.059 -0.198 0.000 1.338 70 L HN 0.591 nan 8.230 nan 0.000 0.414 71 Q N 1.489 121.214 119.800 -0.126 0.000 2.534 71 Q HA 0.749 5.089 4.340 0.000 0.000 0.290 71 Q C -1.113 174.845 176.000 -0.070 0.000 0.991 71 Q CA -1.091 54.652 55.803 -0.099 0.000 0.783 71 Q CB 2.033 30.726 28.738 -0.074 0.000 1.470 71 Q HN 0.636 nan 8.270 nan 0.000 0.406 72 A N 0.308 123.098 122.820 -0.049 0.000 2.584 72 A HA 0.386 4.706 4.320 0.000 0.000 0.239 72 A C 1.306 178.886 177.584 -0.007 0.000 1.043 72 A CA 1.361 53.379 52.037 -0.032 0.000 0.756 72 A CB -1.120 17.874 19.000 -0.010 0.000 0.963 72 A HN 1.794 nan 8.150 nan 0.000 0.511 73 G N 1.901 110.701 108.800 0.001 0.000 2.213 73 G HA2 -0.176 3.784 3.960 0.000 0.000 0.236 73 G HA3 -0.176 3.784 3.960 0.000 0.000 0.236 73 G C -0.104 174.872 174.900 0.127 0.000 0.991 73 G CA 0.275 45.436 45.100 0.102 0.000 0.629 73 G HN 0.837 nan 8.290 nan 0.000 0.517 74 D N 0.044 120.428 120.400 -0.026 0.000 2.304 74 D HA 0.547 5.187 4.640 0.000 0.000 0.250 74 D C -0.253 175.953 176.300 -0.155 0.000 1.107 74 D CA 0.300 54.295 54.000 -0.009 0.000 0.885 74 D CB 0.604 41.373 40.800 -0.052 0.000 1.192 74 D HN 0.303 nan 8.370 nan 0.000 0.436 75 W N 2.072 123.390 121.300 0.030 0.000 2.785 75 W HA 0.511 5.171 4.660 0.000 0.000 0.333 75 W C -0.963 175.581 176.519 0.041 0.000 1.062 75 W CA -0.654 56.719 57.345 0.047 0.000 1.233 75 W CB 1.042 30.524 29.460 0.036 0.000 1.413 75 W HN 0.056 nan 8.180 nan 0.000 0.489 76 L N 2.543 123.921 121.223 0.258 0.000 2.393 76 L HA 0.612 4.952 4.340 0.000 0.000 0.260 76 L C -0.299 176.686 176.870 0.193 0.000 1.002 76 L CA -1.242 53.696 54.840 0.164 0.000 0.818 76 L CB 1.987 44.073 42.059 0.044 0.000 1.369 76 L HN 0.370 nan 8.230 nan 0.000 0.412 77 R N 2.021 122.595 120.500 0.125 0.000 2.514 77 R HA 0.828 5.168 4.340 0.000 0.000 0.301 77 R C -1.565 174.777 176.300 0.071 0.000 0.962 77 R CA -0.456 55.710 56.100 0.110 0.000 0.882 77 R CB 1.128 31.471 30.300 0.072 0.000 1.143 77 R HN 0.709 nan 8.270 nan 0.000 0.452 78 I N 3.624 124.243 120.570 0.081 0.000 2.447 78 I HA 0.355 4.525 4.170 0.000 0.000 0.287 78 I C 0.108 176.252 176.117 0.045 0.000 1.023 78 I CA -0.973 60.351 61.300 0.040 0.000 1.083 78 I CB 1.992 40.005 38.000 0.022 0.000 1.245 78 I HN 0.747 nan 8.210 nan 0.000 0.434 79 A N 7.507 130.344 122.820 0.029 0.000 2.366 79 A HA 0.417 4.737 4.320 0.000 0.000 0.249 79 A C -1.696 175.917 177.584 0.049 0.000 1.084 79 A CA -0.973 51.083 52.037 0.032 0.000 0.794 79 A CB -0.128 18.885 19.000 0.023 0.000 1.034 79 A HN 0.574 nan 8.150 nan 0.000 0.491 80 P HA -0.194 nan 4.420 nan 0.000 0.216 80 P C 0.531 177.883 177.300 0.086 0.000 1.157 80 P CA 1.714 64.878 63.100 0.107 0.000 0.880 80 P CB 0.091 31.846 31.700 0.091 0.000 0.791 81 D N -1.006 119.423 120.400 0.048 0.000 2.310 81 D HA -0.028 4.612 4.640 0.000 0.000 0.212 81 D C 1.303 177.608 176.300 0.008 0.000 0.965 81 D CA 0.799 54.816 54.000 0.027 0.000 0.879 81 D CB -0.764 40.047 40.800 0.019 0.000 0.921 81 D HN 0.138 nan 8.370 nan 0.000 0.510 82 G N 1.076 109.879 108.800 0.004 0.000 2.340 82 G HA2 0.031 3.991 3.960 0.000 0.000 0.245 82 G HA3 0.031 3.991 3.960 0.000 0.000 0.245 82 G C -0.074 174.792 174.900 -0.057 0.000 1.294 82 G CA -0.231 44.854 45.100 -0.026 0.000 0.896 82 G HN 0.022 nan 8.290 nan 0.000 0.522 83 K N 2.564 122.926 120.400 -0.063 0.000 2.262 83 K HA 0.262 4.582 4.320 0.000 0.000 0.282 83 K C 0.556 177.087 176.600 -0.114 0.000 1.066 83 K CA -0.351 55.889 56.287 -0.079 0.000 0.901 83 K CB 1.123 33.600 32.500 -0.039 0.000 1.089 83 K HN 0.739 nan 8.250 nan 0.000 0.476 84 R N 2.019 122.408 120.500 -0.184 0.000 2.854 84 R HA 0.431 4.771 4.340 0.000 0.000 0.271 84 R C -1.175 175.039 176.300 -0.143 0.000 0.996 84 R CA -0.942 55.038 56.100 -0.200 0.000 0.961 84 R CB 1.804 31.934 30.300 -0.283 0.000 1.182 84 R HN 0.613 nan 8.270 nan 0.000 0.479 85 Q N 2.666 122.379 119.800 -0.145 0.000 2.476 85 Q HA 0.305 4.645 4.340 0.000 0.000 0.236 85 Q C -1.841 174.072 176.000 -0.144 0.000 0.844 85 Q CA -0.442 55.289 55.803 -0.120 0.000 0.972 85 Q CB 1.637 30.323 28.738 -0.087 0.000 1.498 85 Q HN 0.811 nan 8.270 nan 0.000 0.454 86 I N 2.698 123.167 120.570 -0.168 0.000 2.566 86 I HA 0.718 4.888 4.170 0.000 0.000 0.303 86 I C -0.849 175.199 176.117 -0.116 0.000 0.983 86 I CA -0.176 60.998 61.300 -0.209 0.000 1.235 86 I CB 1.436 39.184 38.000 -0.420 0.000 1.386 86 I HN 0.834 nan 8.210 nan 0.000 0.494 87 S N 5.167 120.824 115.700 -0.072 0.000 2.570 87 S HA 0.794 5.264 4.470 0.000 0.000 0.270 87 S C -0.653 173.957 174.600 0.017 0.000 1.149 87 S CA -0.764 57.441 58.200 0.008 0.000 0.837 87 S CB 1.242 64.474 63.200 0.053 0.000 1.124 87 S HN 0.916 nan 8.310 nan 0.000 0.465 88 A N 1.173 124.017 122.820 0.039 0.000 2.272 88 A HA 0.865 5.185 4.320 0.000 0.000 0.275 88 A C 0.758 178.352 177.584 0.017 0.000 1.096 88 A CA -0.209 51.834 52.037 0.011 0.000 0.822 88 A CB -0.296 18.723 19.000 0.032 0.000 1.088 88 A HN 1.839 nan 8.150 nan 0.000 0.495 89 A N -0.141 122.643 122.820 -0.060 0.000 2.313 89 A HA 0.459 4.779 4.320 0.000 0.000 0.261 89 A C 1.568 179.186 177.584 0.058 0.000 1.090 89 A CA 0.467 52.486 52.037 -0.030 0.000 0.807 89 A CB 0.058 18.973 19.000 -0.140 0.000 1.055 89 A HN 1.390 nan 8.150 nan 0.000 0.492 90 S N -0.346 115.421 115.700 0.111 0.000 2.399 90 S HA -0.134 4.336 4.470 0.000 0.000 0.231 90 S C 1.061 175.686 174.600 0.041 0.000 1.022 90 S CA 1.780 60.026 58.200 0.078 0.000 0.983 90 S CB -0.348 62.904 63.200 0.086 0.000 0.803 90 S HN 0.822 nan 8.310 nan 0.000 0.480 91 D N -0.153 120.265 120.400 0.031 0.000 2.462 91 D HA 0.256 4.897 4.640 0.000 0.000 0.221 91 D C -0.027 176.274 176.300 0.002 0.000 1.173 91 D CA -0.067 53.942 54.000 0.015 0.000 0.831 91 D CB 0.222 41.031 40.800 0.015 0.000 1.001 91 D HN 0.206 nan 8.370 nan 0.000 0.499 92 S N 0.622 116.319 115.700 -0.004 0.000 2.542 92 S HA 0.444 4.914 4.470 0.000 0.000 0.276 92 S C -3.084 171.510 174.600 -0.010 0.000 1.148 92 S CA -0.922 57.271 58.200 -0.012 0.000 0.886 92 S CB 2.200 65.383 63.200 -0.028 0.000 1.109 92 S HN -0.126 nan 8.310 nan 0.000 0.458 93 P HA 0.518 nan 4.420 nan 0.000 0.277 93 P C -0.895 176.424 177.300 0.031 0.000 1.271 93 P CA -0.626 62.483 63.100 0.015 0.000 0.795 93 P CB 0.779 32.487 31.700 0.013 0.000 1.101 94 I N -1.218 119.403 120.570 0.085 0.000 2.656 94 I HA 0.592 4.762 4.170 0.000 0.000 0.292 94 I C -0.911 175.358 176.117 0.253 0.000 1.144 94 I CA -0.695 60.683 61.300 0.130 0.000 1.038 94 I CB 2.046 40.104 38.000 0.097 0.000 1.244 94 I HN 0.424 nan 8.210 nan 0.000 0.420 95 G N 6.523 115.446 108.800 0.204 0.000 2.470 95 G HA2 0.709 4.669 3.960 0.000 0.000 0.320 95 G HA3 0.709 4.669 3.960 0.000 0.000 0.320 95 G C -1.437 173.557 174.900 0.157 0.000 1.245 95 G CA -0.431 44.743 45.100 0.123 0.000 0.935 95 G HN 0.584 nan 8.290 nan 0.000 0.476 96 F N 0.010 119.927 119.950 -0.055 0.000 2.686 96 F HA 0.783 5.310 4.527 0.000 0.000 0.311 96 F C -1.485 174.235 175.800 -0.133 0.000 1.128 96 F CA -1.792 56.143 58.000 -0.109 0.000 0.946 96 F CB 1.395 40.361 39.000 -0.055 0.000 1.336 96 F HN 0.367 nan 8.300 nan 0.000 0.457 97 L N 1.551 122.773 121.223 -0.001 0.000 2.334 97 L HA 0.659 4.999 4.340 0.000 0.000 0.276 97 L C -1.195 175.601 176.870 -0.123 0.000 1.014 97 L CA -0.731 54.053 54.840 -0.093 0.000 0.815 97 L CB 2.000 44.009 42.059 -0.083 0.000 1.268 97 L HN 0.822 nan 8.230 nan 0.000 0.428 98 C N 4.277 123.464 119.300 -0.188 0.000 2.356 98 C HA 0.511 4.971 4.460 0.000 0.000 0.324 98 C C 0.131 175.013 174.990 -0.181 0.000 1.167 98 C CA -0.749 58.034 59.018 -0.392 0.000 1.420 98 C CB 0.031 27.539 27.740 -0.387 0.000 2.036 98 C HN 0.518 nan 8.230 nan 0.000 0.435 99 I N 3.351 123.850 120.570 -0.118 0.000 2.304 99 I HA 0.316 4.486 4.170 0.000 0.000 0.291 99 I C 0.178 176.272 176.117 -0.039 0.000 1.018 99 I CA 0.109 61.393 61.300 -0.026 0.000 1.260 99 I CB 0.850 38.879 38.000 0.048 0.000 1.390 99 I HN 0.589 nan 8.210 nan 0.000 0.475 100 Q N 6.701 126.479 119.800 -0.036 0.000 2.325 100 Q HA 0.628 4.968 4.340 0.000 0.000 0.262 100 Q C -1.195 174.788 176.000 -0.028 0.000 0.968 100 Q CA -0.635 55.130 55.803 -0.063 0.000 0.877 100 Q CB 1.930 30.629 28.738 -0.065 0.000 1.253 100 Q HN 0.634 nan 8.270 nan 0.000 0.448 101 V N 0.387 120.279 119.914 -0.036 0.000 2.971 101 V HA 0.530 4.650 4.120 0.000 0.000 0.309 101 V C -0.902 175.184 176.094 -0.013 0.000 1.130 101 V CA -1.281 61.013 62.300 -0.010 0.000 0.964 101 V CB 1.799 33.620 31.823 -0.003 0.000 1.029 101 V HN 0.731 nan 8.190 nan 0.000 0.427 102 K N 2.748 123.150 120.400 0.004 0.000 2.412 102 K HA 0.545 4.865 4.320 0.000 0.000 0.284 102 K C 0.487 177.091 176.600 0.008 0.000 1.046 102 K CA 0.371 56.664 56.287 0.010 0.000 0.999 102 K CB 0.620 33.133 32.500 0.020 0.000 0.941 102 K HN 1.290 nan 8.250 nan 0.000 0.474 103 A N 3.505 126.331 122.820 0.010 0.000 2.540 103 A HA 0.304 4.624 4.320 0.000 0.000 0.239 103 A C 1.239 178.831 177.584 0.013 0.000 1.061 103 A CA 0.688 52.732 52.037 0.010 0.000 0.758 103 A CB -0.381 18.630 19.000 0.017 0.000 0.991 103 A HN 1.140 nan 8.150 nan 0.000 0.502 104 G N 1.332 110.138 108.800 0.010 0.000 2.168 104 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 104 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 104 G C 1.178 176.088 174.900 0.017 0.000 0.977 104 G CA 1.403 46.512 45.100 0.014 0.000 0.659 104 G HN 2.096 nan 8.290 nan 0.000 0.533 105 S N -1.276 114.433 115.700 0.015 0.000 2.470 105 S HA 0.389 4.859 4.470 0.000 0.000 0.225 105 S C 1.162 175.776 174.600 0.024 0.000 1.006 105 S CA 0.761 58.973 58.200 0.020 0.000 0.934 105 S CB 0.281 63.492 63.200 0.019 0.000 0.778 105 S HN 1.096 nan 8.310 nan 0.000 0.517 106 L N 2.170 123.403 121.223 0.017 0.000 2.410 106 L HA 0.372 4.713 4.340 0.000 0.000 0.273 106 L C 0.520 177.429 176.870 0.065 0.000 1.152 106 L CA 0.452 55.309 54.840 0.028 0.000 0.855 106 L CB 0.593 42.641 42.059 -0.018 0.000 1.129 106 L HN 0.224 nan 8.230 nan 0.000 0.463 107 E N 2.359 122.615 120.200 0.093 0.000 3.592 107 E HA 0.399 4.749 4.350 0.000 0.000 0.326 107 E C 0.045 176.745 176.600 0.166 0.000 0.745 107 E CA -0.214 56.247 56.400 0.102 0.000 1.407 107 E CB -0.179 29.558 29.700 0.063 0.000 2.564 107 E HN 0.737 nan 8.360 nan 0.000 0.527 108 G N -0.216 108.648 108.800 0.107 0.000 2.539 108 G HA2 0.400 4.360 3.960 0.000 0.000 0.258 108 G HA3 0.400 4.360 3.960 0.000 0.000 0.258 108 G C -1.191 173.811 174.900 0.169 0.000 1.202 108 G CA 0.182 45.321 45.100 0.064 0.000 0.851 108 G HN 0.385 nan 8.290 nan 0.000 0.556 109 Y N -2.234 118.063 120.300 -0.005 0.000 2.565 109 Y HA 0.582 5.132 4.550 0.000 0.000 0.330 109 Y C 0.136 176.029 175.900 -0.011 0.000 1.150 109 Y CA -0.796 57.299 58.100 -0.008 0.000 1.055 109 Y CB 0.208 38.662 38.460 -0.009 0.000 1.337 109 Y HN 1.104 nan 8.280 nan 0.000 0.457 113 D N 0.177 120.546 120.400 -0.051 0.000 2.153 113 D HA 0.273 4.913 4.640 0.000 0.000 0.388 113 D C 1.131 177.430 176.300 -0.002 0.000 1.014 113 D CA 0.515 54.510 54.000 -0.008 0.000 0.906 113 D CB 0.289 41.107 40.800 0.029 0.000 1.552 113 D HN 0.582 nan 8.370 nan 0.000 0.522 114 G N 0.582 109.377 108.800 -0.008 0.000 2.467 114 G HA2 0.478 4.438 3.960 0.000 0.000 0.257 114 G HA3 0.478 4.438 3.960 0.000 0.000 0.257 114 G C -0.516 174.378 174.900 -0.010 0.000 1.227 114 G CA -0.134 44.964 45.100 -0.004 0.000 0.835 114 G HN 0.077 nan 8.290 nan 0.000 0.556 115 V N 2.383 122.293 119.914 -0.006 0.000 2.443 115 V HA 0.224 4.344 4.120 0.000 0.000 0.293 115 V C 0.152 176.241 176.094 -0.007 0.000 1.021 115 V CA -0.713 61.582 62.300 -0.008 0.000 0.848 115 V CB 1.540 33.360 31.823 -0.005 0.000 0.998 115 V HN 0.583 nan 8.190 nan 0.000 0.424 116 V N 4.662 124.570 119.914 -0.010 0.000 2.686 116 V HA 0.261 4.381 4.120 0.000 0.000 0.295 116 V C 0.388 176.477 176.094 -0.008 0.000 1.055 116 V CA -0.186 62.108 62.300 -0.010 0.000 1.050 116 V CB 1.429 33.245 31.823 -0.011 0.000 0.984 116 V HN 0.883 nan 8.190 nan 0.000 0.482 117 Q N 2.236 122.031 119.800 -0.008 0.000 2.173 117 Q HA 0.679 5.019 4.340 0.000 0.000 0.186 117 Q C -0.450 175.546 176.000 -0.007 0.000 1.018 117 Q CA -0.245 55.554 55.803 -0.007 0.000 1.064 117 Q CB 0.845 29.579 28.738 -0.007 0.000 1.130 117 Q HN 0.616 nan 8.270 nan 0.000 0.553 118 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 42.056 42.059 -0.006 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502