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_C 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 0.000 176.598 176.600 -0.003 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 2 K CB 0.000 32.396 32.500 -0.173 0.000 1.064 3 N N 0.930 119.698 118.700 0.114 0.000 2.313 3 N HA 0.058 4.798 4.740 -0.001 0.000 0.207 3 N C -1.087 174.534 175.510 0.184 0.000 1.141 3 N CA 0.023 53.141 53.050 0.113 0.000 0.830 3 N CB 0.114 38.667 38.487 0.109 0.000 1.008 3 N HN 0.383 nan 8.380 nan 0.000 0.481 4 Y N -2.134 118.159 120.300 -0.012 0.000 2.689 4 Y HA 0.481 5.030 4.550 -0.000 0.000 0.333 4 Y C -1.963 173.927 175.900 -0.016 0.000 1.208 4 Y CA -1.290 56.802 58.100 -0.014 0.000 1.055 4 Y CB 0.951 39.404 38.460 -0.011 0.000 1.304 4 Y HN -0.231 nan 8.280 nan 0.000 0.455 5 Q N 2.070 121.783 119.800 -0.144 0.000 2.345 5 Q HA 0.501 4.840 4.340 -0.001 0.000 0.275 5 Q C -1.641 174.378 176.000 0.030 0.000 1.063 5 Q CA -1.180 54.505 55.803 -0.197 0.000 0.819 5 Q CB 3.649 32.310 28.738 -0.128 0.000 1.356 5 Q HN 0.752 nan 8.270 nan 0.000 0.418 9 V N 2.049 121.951 119.914 -0.020 0.000 2.487 9 V HA 0.806 4.925 4.120 -0.001 0.000 0.298 9 V C 0.579 176.650 176.094 -0.038 0.000 1.028 9 V CA -0.740 61.540 62.300 -0.033 0.000 0.860 9 V CB 1.466 33.260 31.823 -0.048 0.000 0.991 9 V HN 1.153 nan 8.190 nan 0.000 0.427 10 A N 2.913 125.711 122.820 -0.037 0.000 2.507 10 A HA 0.149 4.468 4.320 -0.001 0.000 0.235 10 A C 1.345 178.895 177.584 -0.057 0.000 1.070 10 A CA 0.431 52.449 52.037 -0.033 0.000 0.768 10 A CB 0.106 19.094 19.000 -0.019 0.000 1.011 10 A HN 1.010 nan 8.150 nan 0.000 0.502 11 Q N -0.160 119.614 119.800 -0.043 0.000 2.112 11 Q HA -0.199 4.140 4.340 -0.001 0.000 0.206 11 Q C -0.159 175.779 176.000 -0.104 0.000 0.987 11 Q CA 2.084 57.853 55.803 -0.057 0.000 0.858 11 Q CB 0.011 28.735 28.738 -0.024 0.000 0.905 11 Q HN 0.796 nan 8.270 nan 0.000 0.420 12 D N -0.410 119.953 120.400 -0.060 0.000 2.772 12 D HA 0.272 4.912 4.640 -0.001 0.000 0.272 12 D C -1.102 175.185 176.300 -0.023 0.000 1.314 12 D CA 0.056 54.039 54.000 -0.030 0.000 0.835 12 D CB 0.734 41.680 40.800 0.243 0.000 1.080 12 D HN 0.218 nan 8.370 nan 0.000 0.482 13 A N 0.784 123.520 122.820 -0.139 0.000 2.306 13 A HA 0.607 4.927 4.320 -0.001 0.000 0.314 13 A C 0.207 177.717 177.584 -0.122 0.000 1.164 13 A CA -0.576 51.423 52.037 -0.063 0.000 0.822 13 A CB 0.981 19.951 19.000 -0.049 0.000 1.130 13 A HN 0.050 nan 8.150 nan 0.000 0.496 14 R N 0.811 121.301 120.500 -0.017 0.000 2.246 14 R HA 0.537 4.877 4.340 -0.001 0.000 0.332 14 R C -0.739 175.541 176.300 -0.033 0.000 0.974 14 R CA -0.321 55.761 56.100 -0.031 0.000 0.837 14 R CB 1.363 31.693 30.300 0.050 0.000 1.145 14 R HN 0.709 nan 8.270 nan 0.000 0.467 15 V N -0.912 118.968 119.914 -0.057 0.000 3.206 15 V HA 0.572 4.691 4.120 -0.001 0.000 0.305 15 V C -0.946 175.129 176.094 -0.032 0.000 1.257 15 V CA -1.201 61.080 62.300 -0.033 0.000 1.057 15 V CB 2.552 34.357 31.823 -0.030 0.000 1.075 15 V HN 0.600 nan 8.190 nan 0.000 0.443 16 E N 0.773 120.968 120.200 -0.007 0.000 2.199 16 E HA 0.614 4.964 4.350 -0.001 0.000 0.269 16 E C -0.389 176.225 176.600 0.023 0.000 0.899 16 E CA -0.711 55.695 56.400 0.010 0.000 0.772 16 E CB 2.040 31.756 29.700 0.027 0.000 1.155 16 E HN 0.587 nan 8.360 nan 0.000 0.408 17 L N 1.966 123.209 121.223 0.032 0.000 2.477 17 L HA -0.006 4.334 4.340 -0.001 0.000 0.220 17 L C 1.867 178.764 176.870 0.045 0.000 1.106 17 L CA 0.854 55.710 54.840 0.027 0.000 0.851 17 L CB -0.813 41.253 42.059 0.012 0.000 0.994 17 L HN 0.742 nan 8.230 nan 0.000 0.462 18 H N 0.988 120.055 119.070 -0.004 0.000 2.252 18 H HA -0.215 4.340 4.556 -0.000 0.000 0.292 18 H C 1.171 176.498 175.328 -0.002 0.000 1.082 18 H CA 2.450 58.498 56.048 -0.000 0.000 1.229 18 H CB 0.314 30.078 29.762 0.004 0.000 1.353 18 H HN 0.276 nan 8.280 nan 0.000 0.488 19 D N -0.277 120.219 120.400 0.160 0.000 2.149 19 D HA -0.070 4.570 4.640 -0.001 0.000 0.201 19 D C 2.453 178.749 176.300 -0.006 0.000 0.972 19 D CA 0.979 55.027 54.000 0.080 0.000 0.835 19 D CB -0.305 40.564 40.800 0.115 0.000 0.966 19 D HN 0.274 nan 8.370 nan 0.000 0.476 20 S N 0.148 115.848 115.700 -0.001 0.000 2.399 20 S HA -0.004 4.465 4.470 -0.001 0.000 0.231 20 S C 1.896 176.472 174.600 -0.040 0.000 1.022 20 S CA 0.572 58.762 58.200 -0.017 0.000 0.983 20 S CB 0.089 63.284 63.200 -0.007 0.000 0.803 20 S HN 0.252 nan 8.310 nan 0.000 0.480 21 L N 0.346 121.535 121.223 -0.057 0.000 2.693 21 L HA 0.373 4.712 4.340 -0.001 0.000 0.235 21 L C 0.870 177.674 176.870 -0.111 0.000 1.127 21 L CA 0.106 54.905 54.840 -0.069 0.000 0.914 21 L CB -0.139 41.892 42.059 -0.047 0.000 1.193 21 L HN 0.267 nan 8.230 nan 0.000 0.502 22 A N 1.066 123.790 122.820 -0.159 0.000 2.739 22 A HA -0.202 4.118 4.320 -0.001 0.000 0.296 22 A C 0.316 177.739 177.584 -0.269 0.000 1.488 22 A CA 0.356 52.264 52.037 -0.215 0.000 0.746 22 A CB -2.398 16.528 19.000 -0.124 0.000 1.047 22 A HN 0.326 nan 8.150 nan 0.000 0.477 23 L N -0.621 120.366 121.223 -0.393 0.000 2.461 23 L HA 0.365 4.705 4.340 -0.001 0.000 0.272 23 L C 1.761 178.469 176.870 -0.271 0.000 1.197 23 L CA 0.635 55.312 54.840 -0.272 0.000 0.836 23 L CB 0.720 42.677 42.059 -0.170 0.000 1.105 23 L HN 0.840 nan 8.230 nan 0.000 0.477 24 T N -3.597 110.912 114.554 -0.075 0.000 3.016 24 T HA 0.145 4.495 4.350 -0.001 0.000 0.271 24 T C 1.058 175.790 174.700 0.053 0.000 0.968 24 T CA 0.331 62.435 62.100 0.008 0.000 0.891 24 T CB 0.507 69.375 68.868 -0.000 0.000 1.149 24 T HN 0.694 nan 8.240 nan 0.000 0.524 25 G N 0.417 109.243 108.800 0.043 0.000 3.228 25 G HA2 0.705 4.665 3.960 -0.001 0.000 0.245 25 G HA3 0.705 4.665 3.960 -0.001 0.000 0.245 25 G C 0.221 175.156 174.900 0.057 0.000 1.051 25 G CA 0.183 45.312 45.100 0.047 0.000 0.809 25 G HN 0.912 nan 8.290 nan 0.000 0.531 26 A N -0.331 122.542 122.820 0.089 0.000 2.515 26 A HA 0.697 5.016 4.320 -0.001 0.000 0.292 26 A C -2.009 175.670 177.584 0.158 0.000 1.065 26 A CA -0.590 51.501 52.037 0.089 0.000 0.641 26 A CB 1.330 20.359 19.000 0.049 0.000 1.306 26 A HN 0.121 nan 8.150 nan 0.000 0.441 27 E N -0.225 120.038 120.200 0.105 0.000 2.248 27 E HA 0.654 5.004 4.350 -0.001 0.000 0.267 27 E C -1.869 174.763 176.600 0.053 0.000 0.877 27 E CA -0.477 55.991 56.400 0.114 0.000 0.759 27 E CB 1.962 31.694 29.700 0.055 0.000 1.182 27 E HN 0.805 nan 8.360 nan 0.000 0.418 28 V N 3.856 123.798 119.914 0.047 0.000 2.483 28 V HA 0.565 4.685 4.120 -0.001 0.000 0.297 28 V C -0.722 175.368 176.094 -0.008 0.000 1.027 28 V CA -0.593 61.714 62.300 0.011 0.000 0.855 28 V CB 1.560 33.392 31.823 0.016 0.000 0.995 28 V HN 0.779 nan 8.190 nan 0.000 0.424 29 S N 5.575 121.251 115.700 -0.040 0.000 2.473 29 S HA 0.802 5.272 4.470 -0.001 0.000 0.307 29 S C -0.823 173.701 174.600 -0.127 0.000 1.094 29 S CA -0.684 57.479 58.200 -0.062 0.000 1.070 29 S CB 1.544 64.719 63.200 -0.041 0.000 1.019 29 S HN 0.501 nan 8.310 nan 0.000 0.480 30 I N 3.118 123.597 120.570 -0.151 0.000 2.339 30 I HA 0.507 4.677 4.170 -0.001 0.000 0.290 30 I C -0.077 175.851 176.117 -0.316 0.000 0.994 30 I CA -0.401 60.758 61.300 -0.235 0.000 1.191 30 I CB 1.426 39.314 38.000 -0.187 0.000 1.343 30 I HN 0.727 nan 8.210 nan 0.000 0.458 31 N N 4.042 122.418 118.700 -0.539 0.000 2.853 31 N HA 0.593 5.333 4.740 -0.001 0.000 0.258 31 N C -1.613 173.567 175.510 -0.550 0.000 1.444 31 N CA -0.571 52.181 53.050 -0.498 0.000 0.837 31 N CB 1.563 39.741 38.487 -0.515 0.000 1.489 31 N HN 0.609 nan 8.380 nan 0.000 0.529 32 H N -0.683 118.146 119.070 -0.401 0.000 3.121 32 H HA 0.438 4.994 4.556 -0.000 0.000 0.337 32 H C -1.764 173.558 175.328 -0.009 0.000 1.198 32 H CA -0.724 55.220 56.048 -0.174 0.000 1.274 32 H CB -0.333 29.361 29.762 -0.113 0.000 1.954 32 H HN 0.388 nan 8.280 nan 0.000 0.531 33 L N 3.212 124.503 121.223 0.113 0.000 2.346 33 L HA 0.550 4.890 4.340 -0.001 0.000 0.274 33 L C -2.284 174.574 176.870 -0.020 0.000 1.007 33 L CA -1.933 52.925 54.840 0.031 0.000 0.818 33 L CB 2.520 44.656 42.059 0.128 0.000 1.284 33 L HN 0.437 nan 8.230 nan 0.000 0.424 34 P HA 0.128 nan 4.420 nan 0.000 0.274 34 P C -0.645 176.650 177.300 -0.009 0.000 1.246 34 P CA -0.473 62.597 63.100 -0.049 0.000 0.795 34 P CB 0.844 32.508 31.700 -0.060 0.000 1.006 35 A N 0.814 123.631 122.820 -0.004 0.000 2.587 35 A HA 0.334 4.654 4.320 -0.001 0.000 0.235 35 A C 1.550 179.143 177.584 0.015 0.000 1.044 35 A CA 0.960 53.002 52.037 0.008 0.000 0.754 35 A CB -1.712 17.291 19.000 0.006 0.000 0.968 35 A HN 0.924 nan 8.150 nan 0.000 0.509 36 G N 0.404 109.222 108.800 0.030 0.000 2.184 36 G HA2 0.133 4.092 3.960 -0.001 0.000 0.264 36 G HA3 0.133 4.092 3.960 -0.001 0.000 0.264 36 G C 0.524 175.442 174.900 0.030 0.000 0.975 36 G CA 0.913 46.034 45.100 0.034 0.000 0.642 36 G HN 2.247 nan 8.290 nan 0.000 0.536 37 A N -0.854 121.983 122.820 0.028 0.000 2.288 37 A HA 1.076 5.396 4.320 -0.001 0.000 0.328 37 A C 0.575 178.180 177.584 0.035 0.000 1.123 37 A CA 0.316 52.368 52.037 0.026 0.000 0.861 37 A CB 1.794 20.803 19.000 0.015 0.000 1.272 37 A HN 2.030 nan 8.150 nan 0.000 0.490 38 G N -1.631 107.186 108.800 0.029 0.000 2.576 38 G HA2 0.517 4.476 3.960 -0.001 0.000 0.290 38 G HA3 0.517 4.476 3.960 -0.001 0.000 0.290 38 G C -1.239 173.658 174.900 -0.004 0.000 1.442 38 G CA -0.467 44.646 45.100 0.021 0.000 0.792 38 G HN 1.023 nan 8.290 nan 0.000 0.491 39 V N 2.283 122.169 119.914 -0.047 0.000 2.509 39 V HA 0.136 4.256 4.120 -0.001 0.000 0.297 39 V C -0.675 175.320 176.094 -0.165 0.000 1.014 39 V CA -0.147 62.056 62.300 -0.161 0.000 1.127 39 V CB 1.274 32.904 31.823 -0.322 0.000 0.925 39 V HN 0.668 nan 8.190 nan 0.000 0.480 40 P HA 0.006 nan 4.420 nan 0.000 0.244 40 P C -0.289 177.110 177.300 0.165 0.000 1.211 40 P CA 0.681 63.822 63.100 0.068 0.000 0.760 40 P CB -0.145 31.642 31.700 0.145 0.000 0.961 41 F N -3.072 116.907 119.950 0.048 0.000 2.685 41 F HA 0.653 5.179 4.527 -0.001 0.000 0.315 41 F C -1.428 174.426 175.800 0.090 0.000 1.126 41 F CA -1.790 56.240 58.000 0.051 0.000 0.950 41 F CB 0.719 39.740 39.000 0.035 0.000 1.360 41 F HN -0.445 nan 8.300 nan 0.000 0.469 42 V N 2.387 122.493 119.914 0.320 0.000 2.581 42 V HA 0.610 4.730 4.120 -0.001 0.000 0.303 42 V C -0.643 175.692 176.094 0.402 0.000 1.041 42 V CA -0.298 62.133 62.300 0.219 0.000 0.907 42 V CB 1.449 33.334 31.823 0.104 0.000 0.994 42 V HN 1.152 nan 8.190 nan 0.000 0.442 43 H N 1.602 120.764 119.070 0.153 0.000 3.017 43 H HA 0.770 5.326 4.556 -0.001 0.000 0.346 43 H C -0.945 174.411 175.328 0.046 0.000 1.286 43 H CA -0.424 55.701 56.048 0.129 0.000 1.120 43 H CB 1.763 31.659 29.762 0.224 0.000 1.860 43 H HN 0.643 nan 8.280 nan 0.000 0.542 44 S N 0.724 116.368 115.700 -0.094 0.000 2.811 44 S HA 0.545 5.014 4.470 -0.001 0.000 0.311 44 S C -0.867 173.637 174.600 -0.160 0.000 1.152 44 S CA -0.866 57.264 58.200 -0.117 0.000 0.864 44 S CB 2.512 65.697 63.200 -0.026 0.000 1.226 44 S HN 0.804 nan 8.310 nan 0.000 0.541 45 H N -0.350 118.756 119.070 0.061 0.000 2.747 45 H HA 0.470 5.026 4.556 -0.000 0.000 0.371 45 H C 0.164 175.527 175.328 0.057 0.000 1.161 45 H CA -0.716 55.385 56.048 0.089 0.000 1.167 45 H CB 2.187 32.006 29.762 0.095 0.000 1.732 45 H HN 0.634 nan 8.280 nan 0.000 0.544 46 K N 0.348 120.849 120.400 0.168 0.000 2.044 46 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 46 K C 1.276 177.935 176.600 0.099 0.000 1.049 46 K CA 1.393 57.742 56.287 0.103 0.000 0.945 46 K CB 0.378 32.923 32.500 0.075 0.000 0.724 46 K HN 0.580 nan 8.250 nan 0.000 0.440 47 Q N -0.852 119.017 119.800 0.114 0.000 2.040 47 Q HA 0.184 4.524 4.340 -0.001 0.000 0.212 47 Q C -0.565 175.469 176.000 0.058 0.000 0.766 47 Q CA -0.339 55.508 55.803 0.075 0.000 0.967 47 Q CB 0.475 29.246 28.738 0.055 0.000 1.202 47 Q HN -0.064 nan 8.270 nan 0.000 0.446 48 N N 2.543 121.280 118.700 0.063 0.000 2.438 48 N HA 0.143 4.883 4.740 -0.001 0.000 0.282 48 N C -1.131 174.329 175.510 -0.084 0.000 1.037 48 N CA -0.203 52.824 53.050 -0.039 0.000 0.942 48 N CB 1.705 40.111 38.487 -0.136 0.000 1.136 48 N HN 0.361 nan 8.380 nan 0.000 0.481 49 E N 1.017 121.186 120.200 -0.051 0.000 2.343 49 E HA 0.144 4.493 4.350 -0.001 0.000 0.269 49 E C -0.922 175.647 176.600 -0.053 0.000 1.047 49 E CA -0.262 56.123 56.400 -0.025 0.000 0.874 49 E CB 0.883 30.582 29.700 -0.002 0.000 1.033 49 E HN 0.431 nan 8.360 nan 0.000 0.409 50 E N 3.290 123.497 120.200 0.012 0.000 2.234 50 E HA 0.382 4.731 4.350 -0.001 0.000 0.266 50 E C -1.233 175.471 176.600 0.173 0.000 0.877 50 E CA -0.643 55.794 56.400 0.062 0.000 0.758 50 E CB 1.340 31.130 29.700 0.149 0.000 1.170 50 E HN 0.464 nan 8.360 nan 0.000 0.415 51 I N 4.031 124.684 120.570 0.138 0.000 2.389 51 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 51 I C -1.048 175.182 176.117 0.189 0.000 0.999 51 I CA -0.671 60.761 61.300 0.221 0.000 1.129 51 I CB 0.989 39.110 38.000 0.202 0.000 1.288 51 I HN 0.494 nan 8.210 nan 0.000 0.444 52 Y N 3.527 123.878 120.300 0.085 0.000 2.360 52 Y HA 0.669 5.219 4.550 -0.001 0.000 0.337 52 Y C 0.716 176.452 175.900 -0.273 0.000 1.039 52 Y CA -0.763 57.316 58.100 -0.034 0.000 1.109 52 Y CB 2.273 40.685 38.460 -0.078 0.000 1.201 52 Y HN 0.574 nan 8.280 nan 0.000 0.458 53 G N 3.789 112.287 108.800 -0.503 0.000 2.702 53 G HA2 0.540 4.500 3.960 -0.001 0.000 0.295 53 G HA3 0.540 4.500 3.960 -0.001 0.000 0.295 53 G C -1.583 172.885 174.900 -0.721 0.000 1.446 53 G CA -0.547 43.648 45.100 -1.507 0.000 0.983 53 G HN 0.396 nan 8.290 nan 0.000 0.520 54 I N 2.778 123.002 120.570 -0.576 0.000 2.337 54 I HA 0.199 4.369 4.170 -0.001 0.000 0.291 54 I C 0.968 176.969 176.117 -0.193 0.000 1.046 54 I CA -0.593 60.574 61.300 -0.222 0.000 1.324 54 I CB 1.613 39.519 38.000 -0.157 0.000 1.409 54 I HN 0.325 nan 8.210 nan 0.000 0.494 55 L N 4.700 125.866 121.223 -0.095 0.000 2.307 55 L HA 0.157 4.496 4.340 -0.001 0.000 0.211 55 L C 0.843 177.703 176.870 -0.016 0.000 1.099 55 L CA 0.777 55.587 54.840 -0.049 0.000 0.816 55 L CB -0.478 41.554 42.059 -0.045 0.000 0.952 55 L HN 0.792 nan 8.230 nan 0.000 0.455 56 S N -3.260 112.438 115.700 -0.004 0.000 2.615 56 S HA 0.720 5.190 4.470 -0.001 0.000 0.269 56 S C 0.071 174.677 174.600 0.011 0.000 1.161 56 S CA -0.452 57.752 58.200 0.005 0.000 0.817 56 S CB 1.187 64.393 63.200 0.011 0.000 1.131 56 S HN 0.550 nan 8.310 nan 0.000 0.467 57 G N 1.050 109.851 108.800 0.001 0.000 2.569 57 G HA2 0.018 3.978 3.960 -0.001 0.000 0.259 57 G HA3 0.018 3.978 3.960 -0.001 0.000 0.259 57 G C -0.635 174.237 174.900 -0.047 0.000 1.263 57 G CA 0.492 45.585 45.100 -0.012 0.000 0.928 57 G HN 1.800 nan 8.290 nan 0.000 0.572 58 K N -1.452 118.900 120.400 -0.080 0.000 2.579 58 K HA 0.814 5.134 4.320 -0.001 0.000 0.284 58 K C 0.065 176.517 176.600 -0.246 0.000 0.990 58 K CA -0.357 55.832 56.287 -0.163 0.000 0.880 58 K CB 1.546 33.942 32.500 -0.174 0.000 1.488 58 K HN 2.358 nan 8.250 nan 0.000 0.425 59 G N 0.103 108.642 108.800 -0.435 0.000 2.435 59 G HA2 0.508 4.468 3.960 -0.001 0.000 0.228 59 G HA3 0.508 4.468 3.960 -0.001 0.000 0.228 59 G C -1.964 172.374 174.900 -0.938 0.000 1.198 59 G CA -0.814 43.924 45.100 -0.603 0.000 0.948 59 G HN 0.377 nan 8.290 nan 0.000 0.487 60 F N -0.528 119.364 119.950 -0.096 0.000 2.645 60 F HA 0.806 5.333 4.527 -0.000 0.000 0.310 60 F C -0.382 175.323 175.800 -0.160 0.000 1.102 60 F CA -0.815 57.119 58.000 -0.110 0.000 0.952 60 F CB 2.519 41.469 39.000 -0.084 0.000 1.326 60 F HN 0.471 nan 8.300 nan 0.000 0.456 61 I N 0.761 121.352 120.570 0.036 0.000 2.607 61 I HA 0.483 4.653 4.170 -0.001 0.000 0.290 61 I C -1.318 174.751 176.117 -0.081 0.000 1.129 61 I CA -0.102 61.133 61.300 -0.109 0.000 1.042 61 I CB 1.885 39.732 38.000 -0.255 0.000 1.242 61 I HN 0.568 nan 8.210 nan 0.000 0.421 62 T N 8.209 122.706 114.554 -0.096 0.000 2.749 62 T HA 0.558 4.908 4.350 -0.001 0.000 0.287 62 T C -0.238 174.399 174.700 -0.105 0.000 0.970 62 T CA -0.152 61.897 62.100 -0.085 0.000 0.980 62 T CB 0.578 69.402 68.868 -0.073 0.000 0.924 62 T HN 0.311 nan 8.240 nan 0.000 0.456 63 I N 3.036 123.550 120.570 -0.093 0.000 2.410 63 I HA 0.243 4.413 4.170 -0.001 0.000 0.286 63 I C -0.362 175.717 176.117 -0.064 0.000 1.009 63 I CA -0.710 60.534 61.300 -0.094 0.000 1.111 63 I CB 1.394 39.333 38.000 -0.102 0.000 1.262 63 I HN 0.577 nan 8.210 nan 0.000 0.443 64 D N 5.685 126.051 120.400 -0.057 0.000 2.697 64 D HA -0.196 4.444 4.640 -0.001 0.000 0.238 64 D C 1.160 177.438 176.300 -0.036 0.000 1.152 64 D CA 1.563 55.539 54.000 -0.040 0.000 0.666 64 D CB -0.786 39.994 40.800 -0.033 0.000 1.037 64 D HN 1.154 nan 8.370 nan 0.000 0.423 65 G N 0.084 108.860 108.800 -0.040 0.000 2.267 65 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.257 65 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.257 65 G C 0.163 175.035 174.900 -0.046 0.000 0.998 65 G CA 0.609 45.686 45.100 -0.039 0.000 0.620 65 G HN 0.607 nan 8.290 nan 0.000 0.529 66 E N 0.980 121.152 120.200 -0.046 0.000 2.134 66 E HA 0.508 4.857 4.350 -0.001 0.000 0.278 66 E C 0.290 176.858 176.600 -0.052 0.000 0.959 66 E CA -0.738 55.635 56.400 -0.046 0.000 0.783 66 E CB 0.386 30.064 29.700 -0.037 0.000 1.095 66 E HN 0.483 nan 8.360 nan 0.000 0.399 67 K N 4.741 125.106 120.400 -0.058 0.000 2.211 67 K HA 0.361 4.680 4.320 -0.001 0.000 0.275 67 K C -0.639 175.958 176.600 -0.004 0.000 1.024 67 K CA -0.603 55.653 56.287 -0.052 0.000 0.887 67 K CB 0.949 33.380 32.500 -0.114 0.000 1.084 67 K HN 0.250 nan 8.250 nan 0.000 0.463 68 I N 2.816 123.405 120.570 0.031 0.000 2.404 68 I HA 0.212 4.382 4.170 -0.001 0.000 0.293 68 I C 0.260 176.466 176.117 0.148 0.000 0.992 68 I CA -0.785 60.548 61.300 0.055 0.000 1.149 68 I CB 1.354 39.350 38.000 -0.006 0.000 1.315 68 I HN 0.809 nan 8.210 nan 0.000 0.446 69 E N 5.749 126.054 120.200 0.175 0.000 2.373 69 E HA 0.461 4.811 4.350 -0.001 0.000 0.267 69 E C -0.939 175.627 176.600 -0.057 0.000 1.032 69 E CA -0.296 56.183 56.400 0.133 0.000 0.889 69 E CB 1.261 31.038 29.700 0.127 0.000 0.984 69 E HN 0.373 nan 8.360 nan 0.000 0.425 70 L N 2.169 123.268 121.223 -0.207 0.000 2.370 70 L HA 0.432 4.772 4.340 -0.001 0.000 0.266 70 L C -0.338 176.417 176.870 -0.191 0.000 1.002 70 L CA -0.749 53.983 54.840 -0.179 0.000 0.818 70 L CB 1.804 43.744 42.059 -0.197 0.000 1.325 70 L HN 0.591 nan 8.230 nan 0.000 0.418 71 Q N 1.462 121.188 119.800 -0.124 0.000 2.534 71 Q HA 0.741 5.080 4.340 -0.001 0.000 0.290 71 Q C -1.118 174.841 176.000 -0.069 0.000 0.991 71 Q CA -1.089 54.656 55.803 -0.098 0.000 0.783 71 Q CB 2.026 30.720 28.738 -0.073 0.000 1.470 71 Q HN 0.639 nan 8.270 nan 0.000 0.406 72 A N 0.340 123.131 122.820 -0.049 0.000 2.584 72 A HA 0.379 4.698 4.320 -0.001 0.000 0.239 72 A C 1.314 178.895 177.584 -0.006 0.000 1.043 72 A CA 1.388 53.407 52.037 -0.031 0.000 0.756 72 A CB -1.127 17.868 19.000 -0.009 0.000 0.963 72 A HN 1.807 nan 8.150 nan 0.000 0.511 73 G N 1.907 110.709 108.800 0.002 0.000 2.213 73 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.236 73 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.236 73 G C -0.106 174.872 174.900 0.130 0.000 0.991 73 G CA 0.278 45.441 45.100 0.105 0.000 0.629 73 G HN 0.840 nan 8.290 nan 0.000 0.517 74 D N 0.026 120.413 120.400 -0.022 0.000 2.304 74 D HA 0.551 5.190 4.640 -0.001 0.000 0.250 74 D C -0.265 175.947 176.300 -0.148 0.000 1.107 74 D CA 0.299 54.297 54.000 -0.004 0.000 0.885 74 D CB 0.607 41.378 40.800 -0.049 0.000 1.192 74 D HN 0.301 nan 8.370 nan 0.000 0.436 75 W N 2.087 123.405 121.300 0.031 0.000 2.883 75 W HA 0.505 5.165 4.660 -0.000 0.000 0.335 75 W C -0.974 175.569 176.519 0.041 0.000 1.083 75 W CA -0.648 56.726 57.345 0.048 0.000 1.233 75 W CB 1.036 30.518 29.460 0.037 0.000 1.412 75 W HN 0.058 nan 8.180 nan 0.000 0.490 76 L N 2.536 123.915 121.223 0.260 0.000 2.393 76 L HA 0.622 4.962 4.340 -0.001 0.000 0.260 76 L C -0.291 176.696 176.870 0.195 0.000 1.002 76 L CA -1.257 53.683 54.840 0.166 0.000 0.818 76 L CB 1.965 44.052 42.059 0.047 0.000 1.369 76 L HN 0.369 nan 8.230 nan 0.000 0.412 77 R N 1.880 122.455 120.500 0.125 0.000 2.514 77 R HA 0.834 5.174 4.340 -0.001 0.000 0.301 77 R C -1.584 174.759 176.300 0.071 0.000 0.962 77 R CA -0.465 55.702 56.100 0.111 0.000 0.882 77 R CB 1.167 31.511 30.300 0.072 0.000 1.143 77 R HN 0.708 nan 8.270 nan 0.000 0.452 78 I N 3.559 124.178 120.570 0.081 0.000 2.447 78 I HA 0.355 4.525 4.170 -0.001 0.000 0.287 78 I C 0.096 176.241 176.117 0.045 0.000 1.023 78 I CA -0.972 60.352 61.300 0.041 0.000 1.083 78 I CB 1.999 40.012 38.000 0.022 0.000 1.245 78 I HN 0.749 nan 8.210 nan 0.000 0.434 79 A N 7.486 130.323 122.820 0.029 0.000 2.366 79 A HA 0.419 4.738 4.320 -0.001 0.000 0.249 79 A C -1.704 175.909 177.584 0.048 0.000 1.084 79 A CA -0.955 51.102 52.037 0.032 0.000 0.794 79 A CB -0.143 18.870 19.000 0.022 0.000 1.034 79 A HN 0.574 nan 8.150 nan 0.000 0.491 80 P HA -0.188 nan 4.420 nan 0.000 0.216 80 P C 0.530 177.881 177.300 0.085 0.000 1.157 80 P CA 1.684 64.847 63.100 0.105 0.000 0.880 80 P CB 0.089 31.843 31.700 0.090 0.000 0.791 81 D N -0.981 119.447 120.400 0.047 0.000 2.310 81 D HA -0.029 4.611 4.640 -0.001 0.000 0.212 81 D C 1.301 177.606 176.300 0.008 0.000 0.965 81 D CA 0.803 54.819 54.000 0.027 0.000 0.879 81 D CB -0.768 40.043 40.800 0.018 0.000 0.921 81 D HN 0.134 nan 8.370 nan 0.000 0.510 82 G N 1.071 109.873 108.800 0.003 0.000 2.313 82 G HA2 0.034 3.993 3.960 -0.001 0.000 0.250 82 G HA3 0.034 3.993 3.960 -0.001 0.000 0.250 82 G C -0.082 174.784 174.900 -0.058 0.000 1.281 82 G CA -0.233 44.851 45.100 -0.027 0.000 0.917 82 G HN 0.024 nan 8.290 nan 0.000 0.501 83 K N 2.615 122.977 120.400 -0.064 0.000 2.262 83 K HA 0.258 4.578 4.320 -0.001 0.000 0.282 83 K C 0.565 177.097 176.600 -0.113 0.000 1.066 83 K CA -0.357 55.882 56.287 -0.079 0.000 0.901 83 K CB 1.125 33.602 32.500 -0.038 0.000 1.089 83 K HN 0.738 nan 8.250 nan 0.000 0.476 84 R N 2.016 122.406 120.500 -0.183 0.000 2.854 84 R HA 0.432 4.772 4.340 -0.001 0.000 0.271 84 R C -1.156 175.060 176.300 -0.140 0.000 0.996 84 R CA -0.938 55.044 56.100 -0.197 0.000 0.961 84 R CB 1.784 31.915 30.300 -0.281 0.000 1.182 84 R HN 0.612 nan 8.270 nan 0.000 0.479 85 Q N 2.588 122.302 119.800 -0.144 0.000 2.476 85 Q HA 0.309 4.648 4.340 -0.001 0.000 0.236 85 Q C -1.850 174.063 176.000 -0.145 0.000 0.844 85 Q CA -0.451 55.279 55.803 -0.121 0.000 0.972 85 Q CB 1.649 30.334 28.738 -0.087 0.000 1.498 85 Q HN 0.810 nan 8.270 nan 0.000 0.454 86 I N 2.692 123.160 120.570 -0.170 0.000 2.566 86 I HA 0.727 4.897 4.170 -0.001 0.000 0.303 86 I C -0.859 175.186 176.117 -0.119 0.000 0.983 86 I CA -0.195 60.978 61.300 -0.212 0.000 1.235 86 I CB 1.474 39.219 38.000 -0.425 0.000 1.386 86 I HN 0.839 nan 8.210 nan 0.000 0.494 87 S N 5.119 120.774 115.700 -0.075 0.000 2.570 87 S HA 0.799 5.268 4.470 -0.001 0.000 0.270 87 S C -0.645 173.964 174.600 0.015 0.000 1.149 87 S CA -0.750 57.453 58.200 0.006 0.000 0.837 87 S CB 1.231 64.462 63.200 0.051 0.000 1.124 87 S HN 0.920 nan 8.310 nan 0.000 0.465 88 A N 1.119 123.962 122.820 0.039 0.000 2.272 88 A HA 0.869 5.188 4.320 -0.001 0.000 0.275 88 A C 0.743 178.338 177.584 0.018 0.000 1.096 88 A CA -0.213 51.831 52.037 0.012 0.000 0.822 88 A CB -0.305 18.714 19.000 0.032 0.000 1.088 88 A HN 1.831 nan 8.150 nan 0.000 0.495 89 A N -0.229 122.558 122.820 -0.056 0.000 2.313 89 A HA 0.469 4.788 4.320 -0.001 0.000 0.261 89 A C 1.546 179.165 177.584 0.058 0.000 1.090 89 A CA 0.454 52.474 52.037 -0.027 0.000 0.807 89 A CB 0.103 19.021 19.000 -0.135 0.000 1.055 89 A HN 1.380 nan 8.150 nan 0.000 0.492 90 S N -0.378 115.388 115.700 0.110 0.000 2.402 90 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 90 S C 1.034 175.659 174.600 0.041 0.000 1.021 90 S CA 1.766 60.011 58.200 0.076 0.000 0.974 90 S CB -0.340 62.910 63.200 0.085 0.000 0.800 90 S HN 0.818 nan 8.310 nan 0.000 0.484 91 D N -0.190 120.228 120.400 0.030 0.000 2.462 91 D HA 0.259 4.898 4.640 -0.001 0.000 0.221 91 D C -0.030 176.272 176.300 0.002 0.000 1.173 91 D CA -0.077 53.932 54.000 0.015 0.000 0.831 91 D CB 0.225 41.034 40.800 0.015 0.000 1.001 91 D HN 0.202 nan 8.370 nan 0.000 0.499 92 S N 0.626 116.324 115.700 -0.003 0.000 2.542 92 S HA 0.453 4.923 4.470 -0.001 0.000 0.276 92 S C -3.075 171.520 174.600 -0.009 0.000 1.148 92 S CA -0.927 57.266 58.200 -0.012 0.000 0.886 92 S CB 2.204 65.388 63.200 -0.027 0.000 1.109 92 S HN -0.127 nan 8.310 nan 0.000 0.458 93 P HA 0.522 nan 4.420 nan 0.000 0.279 93 P C -0.910 176.409 177.300 0.032 0.000 1.282 93 P CA -0.627 62.483 63.100 0.016 0.000 0.788 93 P CB 0.793 32.501 31.700 0.014 0.000 1.139 94 I N -1.239 119.382 120.570 0.086 0.000 2.656 94 I HA 0.590 4.760 4.170 -0.001 0.000 0.292 94 I C -0.922 175.348 176.117 0.255 0.000 1.144 94 I CA -0.683 60.696 61.300 0.131 0.000 1.038 94 I CB 2.035 40.094 38.000 0.098 0.000 1.244 94 I HN 0.423 nan 8.210 nan 0.000 0.420 95 G N 6.541 115.464 108.800 0.205 0.000 2.470 95 G HA2 0.709 4.669 3.960 -0.001 0.000 0.320 95 G HA3 0.709 4.669 3.960 -0.001 0.000 0.320 95 G C -1.440 173.554 174.900 0.157 0.000 1.245 95 G CA -0.433 44.741 45.100 0.123 0.000 0.935 95 G HN 0.585 nan 8.290 nan 0.000 0.476 96 F N 0.034 119.951 119.950 -0.056 0.000 2.686 96 F HA 0.779 5.305 4.527 -0.001 0.000 0.311 96 F C -1.482 174.237 175.800 -0.135 0.000 1.128 96 F CA -1.786 56.148 58.000 -0.110 0.000 0.946 96 F CB 1.380 40.346 39.000 -0.056 0.000 1.336 96 F HN 0.367 nan 8.300 nan 0.000 0.457 97 L N 1.563 122.781 121.223 -0.009 0.000 2.334 97 L HA 0.662 5.002 4.340 -0.001 0.000 0.276 97 L C -1.169 175.625 176.870 -0.127 0.000 1.014 97 L CA -0.735 54.046 54.840 -0.098 0.000 0.815 97 L CB 1.984 43.991 42.059 -0.087 0.000 1.268 97 L HN 0.823 nan 8.230 nan 0.000 0.428 98 C N 4.231 123.416 119.300 -0.191 0.000 2.356 98 C HA 0.511 4.970 4.460 -0.001 0.000 0.324 98 C C 0.118 175.000 174.990 -0.180 0.000 1.167 98 C CA -0.750 58.033 59.018 -0.392 0.000 1.420 98 C CB 0.046 27.553 27.740 -0.388 0.000 2.036 98 C HN 0.518 nan 8.230 nan 0.000 0.435 99 I N 3.356 123.857 120.570 -0.116 0.000 2.304 99 I HA 0.319 4.489 4.170 -0.001 0.000 0.291 99 I C 0.174 176.269 176.117 -0.037 0.000 1.018 99 I CA 0.105 61.391 61.300 -0.024 0.000 1.260 99 I CB 0.856 38.885 38.000 0.049 0.000 1.390 99 I HN 0.588 nan 8.210 nan 0.000 0.475 100 Q N 6.724 126.503 119.800 -0.034 0.000 2.325 100 Q HA 0.628 4.967 4.340 -0.001 0.000 0.262 100 Q C -1.197 174.786 176.000 -0.029 0.000 0.968 100 Q CA -0.636 55.130 55.803 -0.062 0.000 0.877 100 Q CB 1.927 30.627 28.738 -0.064 0.000 1.253 100 Q HN 0.636 nan 8.270 nan 0.000 0.448 101 V N 0.395 120.287 119.914 -0.037 0.000 2.971 101 V HA 0.536 4.656 4.120 -0.001 0.000 0.309 101 V C -0.903 175.182 176.094 -0.015 0.000 1.130 101 V CA -1.279 61.014 62.300 -0.012 0.000 0.964 101 V CB 1.803 33.623 31.823 -0.004 0.000 1.029 101 V HN 0.730 nan 8.190 nan 0.000 0.427 102 K N 2.702 123.103 120.400 0.002 0.000 2.412 102 K HA 0.555 4.875 4.320 -0.001 0.000 0.284 102 K C 0.470 177.074 176.600 0.007 0.000 1.046 102 K CA 0.358 56.650 56.287 0.008 0.000 0.999 102 K CB 0.669 33.180 32.500 0.019 0.000 0.941 102 K HN 1.284 nan 8.250 nan 0.000 0.474 103 A N 3.450 126.275 122.820 0.008 0.000 2.540 103 A HA 0.314 4.634 4.320 -0.001 0.000 0.239 103 A C 1.232 178.823 177.584 0.013 0.000 1.061 103 A CA 0.666 52.709 52.037 0.009 0.000 0.758 103 A CB -0.355 18.654 19.000 0.016 0.000 0.991 103 A HN 1.136 nan 8.150 nan 0.000 0.502 104 G N 1.282 110.088 108.800 0.009 0.000 2.168 104 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.263 104 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.263 104 G C 1.181 176.091 174.900 0.017 0.000 0.977 104 G CA 1.427 46.535 45.100 0.014 0.000 0.659 104 G HN 2.090 nan 8.290 nan 0.000 0.533 105 S N -1.273 114.435 115.700 0.015 0.000 2.470 105 S HA 0.389 4.858 4.470 -0.001 0.000 0.225 105 S C 1.155 175.769 174.600 0.023 0.000 1.006 105 S CA 0.759 58.971 58.200 0.019 0.000 0.934 105 S CB 0.283 63.494 63.200 0.019 0.000 0.778 105 S HN 1.093 nan 8.310 nan 0.000 0.517 106 L N 2.185 123.418 121.223 0.017 0.000 2.410 106 L HA 0.375 4.714 4.340 -0.001 0.000 0.273 106 L C 0.506 177.415 176.870 0.064 0.000 1.152 106 L CA 0.440 55.296 54.840 0.028 0.000 0.855 106 L CB 0.590 42.637 42.059 -0.020 0.000 1.129 106 L HN 0.221 nan 8.230 nan 0.000 0.463 107 E N 2.393 122.648 120.200 0.092 0.000 3.592 107 E HA 0.401 4.751 4.350 -0.001 0.000 0.326 107 E C 0.056 176.755 176.600 0.166 0.000 0.745 107 E CA -0.220 56.241 56.400 0.102 0.000 1.407 107 E CB -0.194 29.544 29.700 0.062 0.000 2.564 107 E HN 0.736 nan 8.360 nan 0.000 0.527 108 G N -0.211 108.653 108.800 0.107 0.000 2.539 108 G HA2 0.398 4.357 3.960 -0.001 0.000 0.258 108 G HA3 0.398 4.357 3.960 -0.001 0.000 0.258 108 G C -1.181 173.821 174.900 0.170 0.000 1.202 108 G CA 0.186 45.326 45.100 0.065 0.000 0.851 108 G HN 0.385 nan 8.290 nan 0.000 0.556 109 Y N -2.235 118.062 120.300 -0.005 0.000 2.604 109 Y HA 0.586 5.136 4.550 -0.000 0.000 0.331 109 Y C 0.146 176.040 175.900 -0.011 0.000 1.158 109 Y CA -0.799 57.296 58.100 -0.008 0.000 1.056 109 Y CB 0.213 38.667 38.460 -0.009 0.000 1.330 109 Y HN 1.097 nan 8.280 nan 0.000 0.457 113 D N 0.206 120.576 120.400 -0.049 0.000 2.153 113 D HA 0.277 4.917 4.640 -0.001 0.000 0.388 113 D C 1.140 177.440 176.300 -0.001 0.000 1.014 113 D CA 0.520 54.516 54.000 -0.007 0.000 0.906 113 D CB 0.310 41.128 40.800 0.031 0.000 1.552 113 D HN 0.580 nan 8.370 nan 0.000 0.522 114 G N 0.554 109.350 108.800 -0.007 0.000 2.467 114 G HA2 0.478 4.437 3.960 -0.001 0.000 0.257 114 G HA3 0.478 4.437 3.960 -0.001 0.000 0.257 114 G C -0.523 174.372 174.900 -0.009 0.000 1.227 114 G CA -0.137 44.961 45.100 -0.003 0.000 0.835 114 G HN 0.077 nan 8.290 nan 0.000 0.556 115 V N 2.238 122.149 119.914 -0.006 0.000 2.443 115 V HA 0.218 4.338 4.120 -0.001 0.000 0.293 115 V C 0.128 176.218 176.094 -0.007 0.000 1.021 115 V CA -0.721 61.575 62.300 -0.007 0.000 0.848 115 V CB 1.579 33.399 31.823 -0.005 0.000 0.998 115 V HN 0.582 nan 8.190 nan 0.000 0.424 116 V N 4.402 124.310 119.914 -0.010 0.000 2.614 116 V HA 0.228 4.348 4.120 -0.001 0.000 0.291 116 V C 0.185 176.274 176.094 -0.008 0.000 1.049 116 V CA -0.260 62.034 62.300 -0.010 0.000 1.038 116 V CB 1.389 33.205 31.823 -0.011 0.000 0.980 116 V HN 0.887 nan 8.190 nan 0.000 0.481 117 Q N 4.054 123.849 119.800 -0.008 0.000 2.430 117 Q HA 0.503 4.843 4.340 -0.001 0.000 0.245 117 Q C -0.456 175.539 176.000 -0.008 0.000 1.021 117 Q CA 0.102 55.901 55.803 -0.007 0.000 0.867 117 Q CB 0.965 29.699 28.738 -0.007 0.000 1.210 117 Q HN 0.648 nan 8.270 nan 0.000 0.487 118 L N 0.000 121.219 121.223 -0.007 0.000 2.949 118 L HA 0.000 4.340 4.340 -0.001 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 -0.007 0.000 0.961 118 L HN 0.000 nan 8.230 nan 0.000 0.502