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 2q3p_1_A DATA FIRST_RESID 10 DATA SEQUENCE PVKHVLLASF KDGVSPEKIE ELIKGYANLV NLIEPXKAFH WGKDVSIENL DATA SEQUENCE HQGYTHIFES TFESKEAVAE YIAHPAHVEF ATIFLGSLDK VLVIDYKPTS DATA SEQUENCE VSL 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.278 177.300 -0.037 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 10 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 11 V N 3.817 123.745 119.914 0.023 0.000 2.425 11 V HA 0.075 4.181 4.120 -0.023 0.000 0.276 11 V C 0.806 176.933 176.094 0.055 0.000 1.017 11 V CA 0.140 62.445 62.300 0.009 0.000 1.062 11 V CB 0.018 31.855 31.823 0.023 0.000 0.997 11 V HN 0.358 nan 8.190 nan 0.000 0.476 12 K N 3.927 124.248 120.400 -0.132 0.000 2.276 12 K HA 0.276 4.582 4.320 -0.023 0.000 0.285 12 K C -0.337 176.325 176.600 0.104 0.000 1.062 12 K CA -0.412 55.808 56.287 -0.111 0.000 0.918 12 K CB 0.728 32.911 32.500 -0.528 0.000 1.055 12 K HN 0.739 nan 8.250 nan 0.000 0.477 13 H N 1.872 121.033 119.070 0.150 0.000 2.541 13 H HA 0.388 4.929 4.556 -0.025 0.000 0.316 13 H C -1.131 174.315 175.328 0.197 0.000 1.043 13 H CA -0.587 55.573 56.048 0.185 0.000 1.232 13 H CB 0.594 30.515 29.762 0.264 0.000 1.406 13 H HN 0.159 nan 8.280 nan 0.000 0.469 14 V N 7.181 127.024 119.914 -0.119 0.000 2.555 14 V HA 0.315 4.421 4.120 -0.023 0.000 0.302 14 V C -0.437 175.586 176.094 -0.117 0.000 1.038 14 V CA -0.884 61.374 62.300 -0.070 0.000 0.887 14 V CB 1.687 33.545 31.823 0.059 0.000 0.991 14 V HN 0.728 nan 8.190 nan 0.000 0.434 15 L N 5.827 127.080 121.223 0.050 0.000 2.385 15 L HA 0.696 5.022 4.340 -0.023 0.000 0.273 15 L C -1.399 175.624 176.870 0.255 0.000 0.990 15 L CA -0.417 54.533 54.840 0.183 0.000 0.821 15 L CB 1.616 43.888 42.059 0.354 0.000 1.279 15 L HN 0.540 nan 8.230 nan 0.000 0.412 16 L N 5.181 126.482 121.223 0.129 0.000 2.365 16 L HA 0.992 5.318 4.340 -0.023 0.000 0.273 16 L C -0.385 176.657 176.870 0.287 0.000 1.000 16 L CA -0.482 54.395 54.840 0.060 0.000 0.819 16 L CB 1.704 43.571 42.059 -0.320 0.000 1.284 16 L HN 0.789 nan 8.230 nan 0.000 0.418 17 A N 1.765 124.877 122.820 0.485 0.000 2.511 17 A HA 0.750 5.056 4.320 -0.023 0.000 0.293 17 A C -1.486 176.260 177.584 0.269 0.000 1.098 17 A CA -0.453 51.885 52.037 0.501 0.000 0.643 17 A CB 1.883 21.058 19.000 0.292 0.000 1.302 17 A HN 0.496 nan 8.150 nan 0.000 0.446 18 S N -0.781 114.933 115.700 0.023 0.000 2.542 18 S HA 0.797 5.253 4.470 -0.023 0.000 0.293 18 S C -1.501 172.982 174.600 -0.196 0.000 1.089 18 S CA -0.367 57.822 58.200 -0.019 0.000 0.961 18 S CB 0.507 63.680 63.200 -0.046 0.000 1.062 18 S HN 0.615 nan 8.310 nan 0.000 0.483 19 F N 4.143 124.122 119.950 0.047 0.000 2.411 19 F HA 0.376 4.885 4.527 -0.030 0.000 0.350 19 F C 0.960 176.738 175.800 -0.036 0.000 1.114 19 F CA -0.669 57.306 58.000 -0.042 0.000 1.135 19 F CB 1.094 40.045 39.000 -0.082 0.000 1.120 19 F HN 0.595 nan 8.300 nan 0.000 0.495 20 K N 2.009 122.462 120.400 0.089 0.000 2.402 20 K HA 0.002 4.308 4.320 -0.023 0.000 0.265 20 K C -0.595 176.036 176.600 0.052 0.000 0.978 20 K CA -0.561 55.751 56.287 0.042 0.000 0.913 20 K CB 0.359 32.863 32.500 0.008 0.000 0.954 20 K HN 0.419 nan 8.250 nan 0.000 0.511 21 D N 0.503 120.920 120.400 0.027 0.000 2.472 21 D HA 0.082 4.709 4.640 -0.023 0.000 0.237 21 D C 1.260 177.569 176.300 0.014 0.000 1.141 21 D CA 1.692 55.706 54.000 0.022 0.000 0.875 21 D CB 0.878 41.685 40.800 0.012 0.000 1.192 21 D HN 0.868 nan 8.370 nan 0.000 0.450 22 G N 0.984 109.790 108.800 0.011 0.000 2.284 22 G HA2 -0.287 3.659 3.960 -0.023 0.000 0.230 22 G HA3 -0.287 3.659 3.960 -0.023 0.000 0.230 22 G C 0.414 175.306 174.900 -0.013 0.000 1.021 22 G CA 0.039 45.137 45.100 -0.002 0.000 0.619 22 G HN 0.541 nan 8.290 nan 0.000 0.510 23 V N 3.314 123.223 119.914 -0.008 0.000 2.493 23 V HA 0.425 4.531 4.120 -0.023 0.000 0.292 23 V C 1.348 177.400 176.094 -0.070 0.000 1.016 23 V CA 0.532 62.804 62.300 -0.047 0.000 1.097 23 V CB 0.831 32.637 31.823 -0.028 0.000 0.947 23 V HN 1.048 nan 8.190 nan 0.000 0.479 24 S N 6.059 121.708 115.700 -0.087 0.000 2.614 24 S HA 0.345 4.801 4.470 -0.023 0.000 0.265 24 S C -1.686 172.847 174.600 -0.111 0.000 1.303 24 S CA -1.144 57.011 58.200 -0.074 0.000 1.000 24 S CB 1.226 64.393 63.200 -0.056 0.000 0.935 24 S HN 0.490 nan 8.310 nan 0.000 0.551 25 P HA -0.027 nan 4.420 nan 0.000 0.217 25 P C 0.904 178.159 177.300 -0.074 0.000 1.150 25 P CA 1.138 64.204 63.100 -0.057 0.000 0.832 25 P CB 0.002 31.699 31.700 -0.005 0.000 0.787 26 E N -0.495 119.669 120.200 -0.060 0.000 2.107 26 E HA -0.173 4.163 4.350 -0.023 0.000 0.191 26 E C 1.913 178.460 176.600 -0.089 0.000 0.982 26 E CA 0.979 57.348 56.400 -0.053 0.000 0.809 26 E CB -0.454 29.227 29.700 -0.032 0.000 0.756 26 E HN 0.078 nan 8.360 nan 0.000 0.459 27 K N 1.155 121.480 120.400 -0.125 0.000 2.025 27 K HA -0.045 4.262 4.320 -0.023 0.000 0.207 27 K C 1.759 178.206 176.600 -0.256 0.000 1.049 27 K CA 1.182 57.374 56.287 -0.157 0.000 0.933 27 K CB -0.389 32.014 32.500 -0.161 0.000 0.714 27 K HN 0.102 nan 8.250 nan 0.000 0.438 28 I N 1.073 121.402 120.570 -0.401 0.000 2.264 28 I HA -0.282 3.874 4.170 -0.023 0.000 0.248 28 I C 2.179 178.097 176.117 -0.332 0.000 1.111 28 I CA 1.411 62.324 61.300 -0.646 0.000 1.382 28 I CB -0.311 37.199 38.000 -0.816 0.000 1.060 28 I HN 0.320 nan 8.210 nan 0.000 0.418 29 E N 0.558 120.651 120.200 -0.179 0.000 2.031 29 E HA -0.299 4.037 4.350 -0.023 0.000 0.193 29 E C 2.076 178.636 176.600 -0.066 0.000 0.994 29 E CA 1.544 57.894 56.400 -0.084 0.000 0.800 29 E CB -0.238 29.456 29.700 -0.010 0.000 0.752 29 E HN 0.542 nan 8.360 nan 0.000 0.447 30 E N 0.925 121.092 120.200 -0.054 0.000 2.110 30 E HA -0.174 4.162 4.350 -0.023 0.000 0.193 30 E C 2.301 178.921 176.600 0.032 0.000 0.988 30 E CA 0.538 56.930 56.400 -0.013 0.000 0.804 30 E CB -0.011 29.682 29.700 -0.012 0.000 0.745 30 E HN 0.170 nan 8.360 nan 0.000 0.458 31 L N 0.586 121.815 121.223 0.009 0.000 2.046 31 L HA -0.188 4.138 4.340 -0.023 0.000 0.208 31 L C 2.520 179.614 176.870 0.373 0.000 1.077 31 L CA 0.978 55.918 54.840 0.167 0.000 0.747 31 L CB -0.319 41.679 42.059 -0.103 0.000 0.896 31 L HN 0.247 nan 8.230 nan 0.000 0.432 32 I N -0.445 120.214 120.570 0.148 0.000 2.252 32 I HA -0.257 3.899 4.170 -0.023 0.000 0.245 32 I C 2.475 178.584 176.117 -0.013 0.000 1.102 32 I CA 1.264 62.607 61.300 0.071 0.000 1.385 32 I CB -0.274 37.467 38.000 -0.432 0.000 1.064 32 I HN 0.196 nan 8.210 nan 0.000 0.414 33 K N 0.843 121.225 120.400 -0.031 0.000 2.148 33 K HA -0.091 4.215 4.320 -0.023 0.000 0.204 33 K C 2.169 178.692 176.600 -0.128 0.000 1.050 33 K CA 1.368 57.625 56.287 -0.049 0.000 0.942 33 K CB -0.396 32.096 32.500 -0.013 0.000 0.724 33 K HN 0.425 nan 8.250 nan 0.000 0.446 34 G N 0.254 109.009 108.800 -0.075 0.000 2.408 34 G HA2 -0.261 3.685 3.960 -0.023 0.000 0.217 34 G HA3 -0.261 3.685 3.960 -0.023 0.000 0.217 34 G C 1.324 175.762 174.900 -0.770 0.000 1.150 34 G CA 0.452 45.361 45.100 -0.317 0.000 0.776 34 G HN 0.351 nan 8.290 nan 0.000 0.542 35 Y N 1.303 121.296 120.300 -0.512 0.000 2.184 35 Y HA 0.001 4.541 4.550 -0.017 0.000 0.290 35 Y C 3.067 178.362 175.900 -1.008 0.000 1.129 35 Y CA 0.790 58.535 58.100 -0.592 0.000 1.144 35 Y CB 0.045 38.296 38.460 -0.349 0.000 0.995 35 Y HN 0.288 nan 8.280 nan 0.000 0.513 36 A N 0.511 122.686 122.820 -1.076 0.000 2.024 36 A HA -0.299 4.007 4.320 -0.023 0.000 0.220 36 A C 1.701 178.932 177.584 -0.589 0.000 1.164 36 A CA 1.952 53.254 52.037 -1.225 0.000 0.643 36 A CB -0.995 17.729 19.000 -0.460 0.000 0.806 36 A HN 0.645 nan 8.150 nan 0.000 0.451 37 N N -0.119 118.311 118.700 -0.449 0.000 2.550 37 N HA 0.001 4.727 4.740 -0.023 0.000 0.186 37 N C 1.196 176.532 175.510 -0.291 0.000 1.110 37 N CA 0.543 53.404 53.050 -0.315 0.000 0.912 37 N CB -0.446 37.864 38.487 -0.296 0.000 0.968 37 N HN 0.525 nan 8.380 nan 0.000 0.448 38 L N -0.812 120.217 121.223 -0.322 0.000 2.465 38 L HA -0.016 4.310 4.340 -0.023 0.000 0.224 38 L C 1.705 178.482 176.870 -0.154 0.000 1.145 38 L CA 0.162 54.898 54.840 -0.174 0.000 0.834 38 L CB -0.140 41.934 42.059 0.025 0.000 0.944 38 L HN 0.105 nan 8.230 nan 0.000 0.451 39 V N 0.169 119.957 119.914 -0.209 0.000 2.307 39 V HA -0.241 3.866 4.120 -0.023 0.000 0.245 39 V C 2.194 178.212 176.094 -0.128 0.000 1.045 39 V CA 1.693 63.889 62.300 -0.173 0.000 1.024 39 V CB -0.493 31.232 31.823 -0.163 0.000 0.651 39 V HN 0.543 nan 8.190 nan 0.000 0.449 40 N N 0.405 119.031 118.700 -0.125 0.000 2.106 40 N HA -0.063 4.663 4.740 -0.023 0.000 0.188 40 N C 1.816 177.281 175.510 -0.075 0.000 1.029 40 N CA 1.337 54.334 53.050 -0.089 0.000 0.848 40 N CB -0.304 38.131 38.487 -0.087 0.000 1.007 40 N HN 0.387 nan 8.380 nan 0.000 0.423 41 L N 0.573 121.735 121.223 -0.101 0.000 2.217 41 L HA 0.114 4.440 4.340 -0.023 0.000 0.211 41 L C 0.594 177.380 176.870 -0.141 0.000 1.107 41 L CA 0.652 55.435 54.840 -0.095 0.000 0.783 41 L CB -0.048 41.939 42.059 -0.119 0.000 0.919 41 L HN 0.003 nan 8.230 nan 0.000 0.442 42 I N -0.423 120.051 120.570 -0.159 0.000 2.382 42 I HA 0.094 4.250 4.170 -0.023 0.000 0.285 42 I C 0.874 176.987 176.117 -0.007 0.000 1.007 42 I CA -0.337 60.879 61.300 -0.140 0.000 1.142 42 I CB 1.931 39.855 38.000 -0.128 0.000 1.289 42 I HN -0.111 nan 8.210 nan 0.000 0.453 43 E N 7.140 127.374 120.200 0.055 0.000 2.065 43 E HA -0.105 4.231 4.350 -0.023 0.000 0.201 43 E C -1.312 175.314 176.600 0.043 0.000 1.016 43 E CA 1.691 58.119 56.400 0.047 0.000 0.818 43 E CB -0.807 28.937 29.700 0.073 0.000 0.749 43 E HN 0.473 nan 8.360 nan 0.000 0.453 47 A N 1.006 123.720 122.820 -0.177 0.000 2.430 47 A HA 0.837 5.144 4.320 -0.023 0.000 0.300 47 A C -1.737 175.821 177.584 -0.044 0.000 1.124 47 A CA -0.414 51.566 52.037 -0.096 0.000 0.766 47 A CB 1.423 20.417 19.000 -0.009 0.000 1.328 47 A HN 0.189 nan 8.150 nan 0.000 0.424 48 F N 0.566 120.349 119.950 -0.279 0.000 2.588 48 F HA 0.663 5.177 4.527 -0.023 0.000 0.318 48 F C -0.952 174.686 175.800 -0.271 0.000 1.155 48 F CA -0.095 57.781 58.000 -0.206 0.000 0.967 48 F CB 1.595 40.468 39.000 -0.213 0.000 1.236 48 F HN 0.748 nan 8.300 nan 0.000 0.455 49 H N 4.589 123.403 119.070 -0.426 0.000 2.865 49 H HA 0.657 5.199 4.556 -0.023 0.000 0.372 49 H C -1.118 174.030 175.328 -0.301 0.000 1.173 49 H CA -0.639 55.268 56.048 -0.235 0.000 1.147 49 H CB 1.878 31.538 29.762 -0.170 0.000 1.805 49 H HN 0.681 nan 8.280 nan 0.000 0.553 50 W N 0.029 121.248 121.300 -0.136 0.000 2.961 50 W HA 0.771 5.421 4.660 -0.016 0.000 0.368 50 W C -1.246 175.240 176.519 -0.054 0.000 1.213 50 W CA -1.160 56.106 57.345 -0.132 0.000 1.173 50 W CB 1.051 30.563 29.460 0.086 0.000 1.487 50 W HN 0.980 nan 8.180 nan 0.000 0.585 51 G N 0.925 109.786 108.800 0.102 0.000 2.519 51 G HA2 0.377 4.323 3.960 -0.023 0.000 0.292 51 G HA3 0.377 4.323 3.960 -0.023 0.000 0.292 51 G C -2.327 172.596 174.900 0.037 0.000 1.507 51 G CA -1.138 43.886 45.100 -0.126 0.000 0.806 51 G HN 0.619 nan 8.290 nan 0.000 0.523 52 K N 0.284 120.648 120.400 -0.061 0.000 2.098 52 K HA 0.374 4.680 4.320 -0.023 0.000 0.261 52 K C -0.760 175.740 176.600 -0.166 0.000 0.987 52 K CA -0.689 55.464 56.287 -0.224 0.000 0.916 52 K CB 1.331 33.724 32.500 -0.178 0.000 1.039 52 K HN 0.451 nan 8.250 nan 0.000 0.455 53 D N 2.581 122.876 120.400 -0.175 0.000 2.308 53 D HA 0.081 4.707 4.640 -0.023 0.000 0.251 53 D C -0.037 176.213 176.300 -0.084 0.000 1.127 53 D CA -0.176 53.763 54.000 -0.103 0.000 0.876 53 D CB 1.253 42.003 40.800 -0.084 0.000 1.176 53 D HN 0.344 nan 8.370 nan 0.000 0.446 54 V N 1.264 121.147 119.914 -0.052 0.000 2.909 54 V HA 0.215 4.321 4.120 -0.023 0.000 0.362 54 V C 0.705 176.797 176.094 -0.004 0.000 1.356 54 V CA -0.473 61.807 62.300 -0.033 0.000 1.195 54 V CB -0.561 31.239 31.823 -0.039 0.000 1.256 54 V HN 0.455 nan 8.190 nan 0.000 0.567 55 S N 0.692 116.406 115.700 0.023 0.000 2.592 55 S HA 0.406 4.862 4.470 -0.023 0.000 0.256 55 S C 0.699 175.334 174.600 0.059 0.000 1.369 55 S CA 0.188 58.418 58.200 0.050 0.000 0.984 55 S CB 1.020 64.278 63.200 0.097 0.000 0.919 55 S HN 0.299 nan 8.310 nan 0.000 0.576 56 I N -0.275 120.323 120.570 0.047 0.000 4.655 56 I HA 0.168 4.324 4.170 -0.023 0.000 0.333 56 I C 1.520 177.654 176.117 0.028 0.000 1.312 56 I CA 0.209 61.531 61.300 0.037 0.000 1.270 56 I CB -1.007 37.003 38.000 0.017 0.000 1.318 56 I HN 0.705 nan 8.210 nan 0.000 0.456 57 E N 1.248 121.460 120.200 0.021 0.000 2.481 57 E HA -0.079 4.257 4.350 -0.023 0.000 0.195 57 E C 0.199 176.779 176.600 -0.035 0.000 1.047 57 E CA 0.020 56.417 56.400 -0.005 0.000 0.867 57 E CB -0.060 29.634 29.700 -0.010 0.000 0.858 57 E HN 0.331 nan 8.360 nan 0.000 0.513 58 N N 0.331 119.006 118.700 -0.042 0.000 2.738 58 N HA -0.199 4.527 4.740 -0.023 0.000 0.249 58 N C -0.479 174.858 175.510 -0.289 0.000 1.047 58 N CA 0.430 53.373 53.050 -0.180 0.000 0.707 58 N CB -1.175 37.258 38.487 -0.091 0.000 0.937 58 N HN 0.214 nan 8.380 nan 0.000 0.545 59 L N -0.074 121.002 121.223 -0.246 0.000 3.122 59 L HA 0.254 4.580 4.340 -0.023 0.000 0.274 59 L C 1.158 177.964 176.870 -0.107 0.000 1.222 59 L CA -0.270 54.474 54.840 -0.160 0.000 1.028 59 L CB -0.063 41.959 42.059 -0.063 0.000 1.386 59 L HN 0.363 nan 8.230 nan 0.000 0.578 60 H N -1.984 117.120 119.070 0.057 0.000 2.563 60 H HA 0.052 4.594 4.556 -0.023 0.000 0.272 60 H C 0.819 176.257 175.328 0.182 0.000 1.005 60 H CA -0.106 56.001 56.048 0.099 0.000 1.171 60 H CB -0.207 29.607 29.762 0.086 0.000 1.351 60 H HN 0.111 nan 8.280 nan 0.000 0.602 61 Q N -0.173 119.707 119.800 0.132 0.000 2.450 61 Q HA -0.255 4.071 4.340 -0.023 0.000 0.255 61 Q C 1.447 177.565 176.000 0.197 0.000 1.003 61 Q CA 1.334 57.250 55.803 0.189 0.000 1.097 61 Q CB -1.900 27.018 28.738 0.300 0.000 1.544 61 Q HN 1.029 nan 8.270 nan 0.000 0.531 62 G N -1.609 107.443 108.800 0.419 0.000 2.268 62 G HA2 -0.372 3.574 3.960 -0.023 0.000 0.240 62 G HA3 -0.372 3.574 3.960 -0.023 0.000 0.240 62 G C -0.015 174.899 174.900 0.023 0.000 1.010 62 G CA 0.222 45.428 45.100 0.177 0.000 0.618 62 G HN 0.323 nan 8.290 nan 0.000 0.516 63 Y N 1.684 122.068 120.300 0.140 0.000 2.597 63 Y HA 0.311 4.846 4.550 -0.024 0.000 0.336 63 Y C 2.194 178.107 175.900 0.021 0.000 1.216 63 Y CA 1.325 59.477 58.100 0.085 0.000 1.463 63 Y CB 0.938 39.451 38.460 0.089 0.000 1.303 63 Y HN 0.263 nan 8.280 nan 0.000 0.576 64 T N -2.476 112.206 114.554 0.213 0.000 2.978 64 T HA 0.221 4.557 4.350 -0.023 0.000 0.248 64 T C -0.009 174.696 174.700 0.008 0.000 1.018 64 T CA 0.216 62.379 62.100 0.105 0.000 1.026 64 T CB -0.022 68.981 68.868 0.226 0.000 1.032 64 T HN 0.571 nan 8.240 nan 0.000 0.485 65 H N -0.136 119.008 119.070 0.123 0.000 2.797 65 H HA 0.812 5.356 4.556 -0.020 0.000 0.362 65 H C -1.250 173.965 175.328 -0.188 0.000 1.183 65 H CA -1.187 54.858 56.048 -0.006 0.000 1.197 65 H CB 2.107 31.897 29.762 0.046 0.000 1.835 65 H HN 0.264 nan 8.280 nan 0.000 0.567 66 I N 1.481 121.868 120.570 -0.305 0.000 2.610 66 I HA 0.362 4.518 4.170 -0.023 0.000 0.289 66 I C -1.776 174.024 176.117 -0.529 0.000 1.163 66 I CA -0.610 60.501 61.300 -0.316 0.000 1.044 66 I CB 0.780 38.701 38.000 -0.132 0.000 1.251 66 I HN 0.367 nan 8.210 nan 0.000 0.424 67 F N 5.986 126.013 119.950 0.128 0.000 2.482 67 F HA 0.528 5.044 4.527 -0.020 0.000 0.331 67 F C 0.008 175.704 175.800 -0.173 0.000 1.115 67 F CA -0.597 57.368 58.000 -0.057 0.000 0.955 67 F CB 1.653 40.669 39.000 0.027 0.000 1.136 67 F HN 0.373 nan 8.300 nan 0.000 0.452 68 E N 2.139 122.231 120.200 -0.180 0.000 2.199 68 E HA 0.591 4.927 4.350 -0.023 0.000 0.265 68 E C -1.425 175.093 176.600 -0.136 0.000 0.882 68 E CA -0.432 55.910 56.400 -0.096 0.000 0.759 68 E CB 1.462 31.133 29.700 -0.049 0.000 1.148 68 E HN 0.625 nan 8.360 nan 0.000 0.412 69 S N 2.249 117.967 115.700 0.030 0.000 2.532 69 S HA 0.494 4.950 4.470 -0.023 0.000 0.301 69 S C -0.931 173.677 174.600 0.013 0.000 1.083 69 S CA -0.690 57.531 58.200 0.035 0.000 1.025 69 S CB 1.988 65.284 63.200 0.160 0.000 1.056 69 S HN 0.510 nan 8.310 nan 0.000 0.494 70 T N 3.084 117.526 114.554 -0.187 0.000 2.864 70 T HA 0.535 4.871 4.350 -0.023 0.000 0.310 70 T C -0.819 173.687 174.700 -0.323 0.000 1.040 70 T CA -0.239 61.778 62.100 -0.139 0.000 0.977 70 T CB -0.097 68.730 68.868 -0.068 0.000 0.976 70 T HN 0.340 nan 8.240 nan 0.000 0.459 71 F N 0.807 120.722 119.950 -0.059 0.000 2.457 71 F HA 0.442 4.954 4.527 -0.025 0.000 0.330 71 F C 1.720 177.492 175.800 -0.048 0.000 1.069 71 F CA -0.960 57.003 58.000 -0.061 0.000 1.009 71 F CB 1.330 40.284 39.000 -0.077 0.000 1.276 71 F HN 0.500 nan 8.300 nan 0.000 0.492 72 E N -0.196 120.096 120.200 0.154 0.000 2.216 72 E HA 0.048 4.384 4.350 -0.023 0.000 0.192 72 E C -0.018 176.621 176.600 0.066 0.000 0.973 72 E CA 0.567 57.011 56.400 0.074 0.000 0.851 72 E CB 0.418 30.147 29.700 0.049 0.000 0.804 72 E HN 0.556 nan 8.360 nan 0.000 0.477 73 S N -0.975 114.775 115.700 0.084 0.000 2.685 73 S HA 0.319 4.775 4.470 -0.023 0.000 0.282 73 S C 0.301 174.910 174.600 0.015 0.000 1.159 73 S CA -0.933 57.291 58.200 0.041 0.000 0.833 73 S CB 2.189 65.408 63.200 0.031 0.000 1.151 73 S HN -0.041 nan 8.310 nan 0.000 0.485 74 K N 0.349 120.744 120.400 -0.009 0.000 2.097 74 K HA -0.088 4.219 4.320 -0.023 0.000 0.205 74 K C 1.345 177.909 176.600 -0.059 0.000 1.050 74 K CA 1.784 58.047 56.287 -0.040 0.000 0.938 74 K CB -0.311 32.177 32.500 -0.020 0.000 0.718 74 K HN 0.685 nan 8.250 nan 0.000 0.442 75 E N 0.308 120.492 120.200 -0.026 0.000 2.153 75 E HA -0.141 4.195 4.350 -0.023 0.000 0.194 75 E C 1.743 178.329 176.600 -0.022 0.000 0.988 75 E CA 1.136 57.524 56.400 -0.020 0.000 0.811 75 E CB -0.159 29.543 29.700 0.002 0.000 0.746 75 E HN 0.403 nan 8.360 nan 0.000 0.466 76 A N 0.598 123.416 122.820 -0.003 0.000 1.877 76 A HA -0.154 4.152 4.320 -0.023 0.000 0.216 76 A C 2.451 179.956 177.584 -0.132 0.000 1.186 76 A CA 1.400 53.475 52.037 0.062 0.000 0.620 76 A CB -0.753 18.377 19.000 0.217 0.000 0.822 76 A HN 0.161 nan 8.150 nan 0.000 0.443 77 V N 0.013 119.636 119.914 -0.484 0.000 2.490 77 V HA -0.240 3.866 4.120 -0.023 0.000 0.250 77 V C 3.005 178.890 176.094 -0.349 0.000 1.061 77 V CA 1.752 63.513 62.300 -0.899 0.000 1.064 77 V CB -1.354 30.008 31.823 -0.768 0.000 0.670 77 V HN 0.629 nan 8.190 nan 0.000 0.461 78 A N 0.215 122.920 122.820 -0.192 0.000 1.851 78 A HA -0.270 4.036 4.320 -0.023 0.000 0.216 78 A C 2.148 179.696 177.584 -0.061 0.000 1.195 78 A CA 2.196 54.173 52.037 -0.100 0.000 0.622 78 A CB -0.607 18.359 19.000 -0.057 0.000 0.831 78 A HN 0.516 nan 8.150 nan 0.000 0.444 79 E N -1.273 118.920 120.200 -0.012 0.000 2.051 79 E HA -0.186 4.150 4.350 -0.023 0.000 0.192 79 E C 1.784 178.430 176.600 0.077 0.000 0.991 79 E CA 1.500 57.925 56.400 0.042 0.000 0.799 79 E CB -0.629 29.122 29.700 0.085 0.000 0.748 79 E HN 0.753 nan 8.360 nan 0.000 0.449 80 Y N 1.140 121.412 120.300 -0.047 0.000 2.102 80 Y HA -0.278 4.259 4.550 -0.022 0.000 0.280 80 Y C 1.789 177.557 175.900 -0.219 0.000 1.178 80 Y CA 1.590 59.655 58.100 -0.058 0.000 1.146 80 Y CB -0.279 38.130 38.460 -0.086 0.000 0.968 80 Y HN 0.011 nan 8.280 nan 0.000 0.504 81 I N 0.751 121.024 120.570 -0.494 0.000 2.361 81 I HA -0.219 3.937 4.170 -0.023 0.000 0.251 81 I C 2.338 178.380 176.117 -0.126 0.000 1.133 81 I CA 1.524 62.500 61.300 -0.540 0.000 1.413 81 I CB -1.978 35.887 38.000 -0.226 0.000 1.073 81 I HN 0.437 nan 8.210 nan 0.000 0.424 82 A N -0.654 122.131 122.820 -0.059 0.000 2.276 82 A HA -0.062 4.244 4.320 -0.023 0.000 0.212 82 A C 0.819 178.431 177.584 0.046 0.000 1.230 82 A CA 0.065 52.106 52.037 0.007 0.000 0.844 82 A CB -0.907 18.090 19.000 -0.005 0.000 0.860 82 A HN 0.351 nan 8.150 nan 0.000 0.486 83 H N 1.021 120.085 119.070 -0.011 0.000 2.517 83 H HA 0.234 4.775 4.556 -0.025 0.000 0.317 83 H C -1.785 173.572 175.328 0.048 0.000 1.080 83 H CA -1.884 54.182 56.048 0.030 0.000 1.301 83 H CB 1.771 31.564 29.762 0.053 0.000 1.425 83 H HN 0.088 nan 8.280 nan 0.000 0.471 84 P HA -0.172 nan 4.420 nan 0.000 0.217 84 P C 1.065 178.483 177.300 0.198 0.000 1.148 84 P CA 1.627 64.778 63.100 0.085 0.000 0.828 84 P CB 0.208 31.893 31.700 -0.025 0.000 0.783 85 A N 0.045 123.138 122.820 0.455 0.000 1.930 85 A HA -0.213 4.093 4.320 -0.023 0.000 0.217 85 A C 2.480 180.168 177.584 0.174 0.000 1.175 85 A CA 1.494 53.685 52.037 0.256 0.000 0.627 85 A CB -1.924 17.184 19.000 0.181 0.000 0.815 85 A HN 0.296 nan 8.150 nan 0.000 0.443 86 H N -0.122 119.001 119.070 0.088 0.000 2.357 86 H HA -0.070 4.476 4.556 -0.017 0.000 0.301 86 H C 1.885 177.203 175.328 -0.016 0.000 1.082 86 H CA 1.938 57.972 56.048 -0.024 0.000 1.342 86 H CB -0.091 29.479 29.762 -0.320 0.000 1.389 86 H HN 0.209 nan 8.280 nan 0.000 0.511 87 V N 1.553 121.326 119.914 -0.236 0.000 2.343 87 V HA -0.232 3.874 4.120 -0.023 0.000 0.247 87 V C 2.640 178.624 176.094 -0.183 0.000 1.051 87 V CA 2.212 64.350 62.300 -0.270 0.000 1.036 87 V CB -0.607 31.168 31.823 -0.081 0.000 0.654 87 V HN 0.496 nan 8.190 nan 0.000 0.451 88 E N -0.120 120.042 120.200 -0.064 0.000 2.015 88 E HA -0.262 4.074 4.350 -0.023 0.000 0.191 88 E C 2.176 178.764 176.600 -0.021 0.000 0.991 88 E CA 1.607 57.995 56.400 -0.020 0.000 0.802 88 E CB -0.304 29.421 29.700 0.042 0.000 0.759 88 E HN 0.460 nan 8.360 nan 0.000 0.447 89 F N 1.414 121.300 119.950 -0.108 0.000 2.161 89 F HA -0.132 4.386 4.527 -0.015 0.000 0.300 89 F C 2.077 177.801 175.800 -0.127 0.000 1.089 89 F CA 1.513 59.456 58.000 -0.094 0.000 1.282 89 F CB -0.609 38.345 39.000 -0.077 0.000 1.010 89 F HN 0.149 nan 8.300 nan 0.000 0.485 90 A N -0.660 121.954 122.820 -0.342 0.000 1.978 90 A HA -0.219 4.087 4.320 -0.023 0.000 0.220 90 A C 2.209 179.604 177.584 -0.315 0.000 1.170 90 A CA 2.312 54.108 52.037 -0.403 0.000 0.636 90 A CB -1.427 17.303 19.000 -0.450 0.000 0.810 90 A HN 0.443 nan 8.150 nan 0.000 0.448 91 T N 0.299 114.700 114.554 -0.256 0.000 2.746 91 T HA -0.098 4.238 4.350 -0.023 0.000 0.267 91 T C 1.790 176.367 174.700 -0.206 0.000 1.039 91 T CA 1.512 63.503 62.100 -0.182 0.000 1.142 91 T CB -0.398 68.393 68.868 -0.128 0.000 0.866 91 T HN 0.469 nan 8.240 nan 0.000 0.444 92 I N -0.064 120.335 120.570 -0.285 0.000 2.142 92 I HA -0.132 4.024 4.170 -0.023 0.000 0.240 92 I C 2.121 178.042 176.117 -0.326 0.000 1.078 92 I CA 1.476 62.603 61.300 -0.288 0.000 1.343 92 I CB -0.390 37.425 38.000 -0.309 0.000 1.046 92 I HN 0.144 nan 8.210 nan 0.000 0.405 93 F N 1.387 120.929 119.950 -0.680 0.000 2.084 93 F HA -0.191 4.322 4.527 -0.023 0.000 0.296 93 F C 2.357 177.980 175.800 -0.296 0.000 1.111 93 F CA 1.633 59.321 58.000 -0.520 0.000 1.224 93 F CB -0.184 38.360 39.000 -0.760 0.000 0.991 93 F HN -0.139 nan 8.300 nan 0.000 0.471 94 L N -0.305 120.900 121.223 -0.030 0.000 2.127 94 L HA -0.212 4.114 4.340 -0.023 0.000 0.211 94 L C 2.617 179.437 176.870 -0.084 0.000 1.089 94 L CA 1.275 56.096 54.840 -0.031 0.000 0.757 94 L CB -1.464 40.568 42.059 -0.045 0.000 0.899 94 L HN 0.343 nan 8.230 nan 0.000 0.434 95 G N -1.465 107.268 108.800 -0.112 0.000 2.498 95 G HA2 -0.171 3.775 3.960 -0.023 0.000 0.219 95 G HA3 -0.171 3.775 3.960 -0.023 0.000 0.219 95 G C 1.531 176.373 174.900 -0.095 0.000 1.119 95 G CA 0.756 45.799 45.100 -0.094 0.000 0.766 95 G HN 0.369 nan 8.290 nan 0.000 0.552 96 S N -0.274 115.343 115.700 -0.138 0.000 2.556 96 S HA 0.345 4.801 4.470 -0.023 0.000 0.216 96 S C 0.564 175.110 174.600 -0.090 0.000 0.970 96 S CA -0.247 57.894 58.200 -0.099 0.000 0.912 96 S CB 0.115 63.242 63.200 -0.122 0.000 0.790 96 S HN 0.194 nan 8.310 nan 0.000 0.504 97 L N 1.098 122.238 121.223 -0.138 0.000 2.331 97 L HA 0.499 4.825 4.340 -0.023 0.000 0.275 97 L C 0.242 177.070 176.870 -0.070 0.000 1.022 97 L CA -0.680 54.074 54.840 -0.143 0.000 0.812 97 L CB 1.060 43.040 42.059 -0.132 0.000 1.257 97 L HN -0.083 nan 8.230 nan 0.000 0.435 98 D N 0.763 121.124 120.400 -0.065 0.000 2.327 98 D HA 0.046 4.673 4.640 -0.023 0.000 0.205 98 D C 0.079 176.354 176.300 -0.042 0.000 0.989 98 D CA 0.831 54.804 54.000 -0.046 0.000 0.873 98 D CB 0.554 41.324 40.800 -0.050 0.000 0.955 98 D HN 0.535 nan 8.370 nan 0.000 0.515 99 K N -1.162 119.216 120.400 -0.036 0.000 2.589 99 K HA 0.501 4.807 4.320 -0.023 0.000 0.265 99 K C -1.840 174.837 176.600 0.129 0.000 0.935 99 K CA -0.903 55.394 56.287 0.017 0.000 0.850 99 K CB 2.068 34.531 32.500 -0.063 0.000 1.372 99 K HN -0.186 nan 8.250 nan 0.000 0.420 100 V N 3.823 123.854 119.914 0.194 0.000 2.638 100 V HA 0.625 4.731 4.120 -0.023 0.000 0.306 100 V C -1.743 174.497 176.094 0.243 0.000 1.052 100 V CA -0.831 61.618 62.300 0.248 0.000 0.885 100 V CB 1.723 33.644 31.823 0.163 0.000 0.999 100 V HN 0.794 nan 8.190 nan 0.000 0.424 101 L N 7.221 128.559 121.223 0.192 0.000 2.343 101 L HA 0.794 5.120 4.340 -0.023 0.000 0.278 101 L C -1.305 175.572 176.870 0.011 0.000 0.996 101 L CA -0.327 54.531 54.840 0.031 0.000 0.831 101 L CB 1.749 43.650 42.059 -0.264 0.000 1.232 101 L HN 0.551 nan 8.230 nan 0.000 0.413 102 V N 5.908 125.848 119.914 0.044 0.000 2.667 102 V HA 0.582 4.688 4.120 -0.023 0.000 0.308 102 V C -0.043 176.075 176.094 0.040 0.000 1.048 102 V CA -0.487 61.841 62.300 0.047 0.000 0.928 102 V CB 2.009 33.905 31.823 0.121 0.000 1.004 102 V HN 0.612 nan 8.190 nan 0.000 0.444 103 I N 2.297 122.889 120.570 0.038 0.000 2.656 103 I HA 0.477 4.633 4.170 -0.023 0.000 0.292 103 I C -1.648 174.567 176.117 0.163 0.000 1.144 103 I CA -0.486 60.860 61.300 0.077 0.000 1.038 103 I CB 2.629 40.647 38.000 0.029 0.000 1.244 103 I HN 0.517 nan 8.210 nan 0.000 0.420 104 D N 5.190 125.710 120.400 0.200 0.000 2.549 104 D HA 0.510 5.136 4.640 -0.023 0.000 0.251 104 D C -1.420 175.035 176.300 0.258 0.000 1.153 104 D CA 0.084 54.221 54.000 0.228 0.000 0.861 104 D CB 1.430 42.327 40.800 0.163 0.000 1.207 104 D HN 0.401 nan 8.370 nan 0.000 0.543 105 Y N -1.196 119.138 120.300 0.056 0.000 2.615 105 Y HA 0.600 5.136 4.550 -0.024 0.000 0.341 105 Y C -1.192 174.732 175.900 0.040 0.000 1.089 105 Y CA -1.241 56.881 58.100 0.036 0.000 1.049 105 Y CB 1.527 39.999 38.460 0.021 0.000 1.296 105 Y HN -0.127 nan 8.280 nan 0.000 0.470 106 K N 3.158 123.561 120.400 0.005 0.000 2.367 106 K HA 0.362 4.668 4.320 -0.023 0.000 0.263 106 K C -2.869 173.720 176.600 -0.019 0.000 1.000 106 K CA -1.883 54.344 56.287 -0.101 0.000 0.891 106 K CB 1.406 33.900 32.500 -0.009 0.000 1.117 106 K HN 0.408 nan 8.250 nan 0.000 0.443 107 P HA -0.089 nan 4.420 nan 0.000 0.253 107 P C -0.921 176.432 177.300 0.088 0.000 1.170 107 P CA 0.546 63.688 63.100 0.070 0.000 0.806 107 P CB 0.172 31.848 31.700 -0.039 0.000 0.775 108 T N 2.277 116.913 114.554 0.138 0.000 2.837 108 T HA 0.462 4.798 4.350 -0.023 0.000 0.285 108 T C 0.346 175.081 174.700 0.059 0.000 0.984 108 T CA -0.552 61.595 62.100 0.078 0.000 1.049 108 T CB 0.714 69.627 68.868 0.076 0.000 0.947 108 T HN 0.306 nan 8.240 nan 0.000 0.472 109 S N 0.967 116.689 115.700 0.036 0.000 2.607 109 S HA 0.607 5.063 4.470 -0.023 0.000 0.303 109 S C -0.326 174.284 174.600 0.017 0.000 1.086 109 S CA -0.910 57.305 58.200 0.025 0.000 0.995 109 S CB 1.321 64.531 63.200 0.017 0.000 1.084 109 S HN 0.382 nan 8.310 nan 0.000 0.507 110 V N 2.908 122.829 119.914 0.012 0.000 2.221 110 V HA 0.530 4.636 4.120 -0.023 0.000 0.258 110 V C 0.254 176.351 176.094 0.005 0.000 1.179 110 V CA 0.064 62.369 62.300 0.008 0.000 1.022 110 V CB -1.176 30.650 31.823 0.004 0.000 1.228 110 V HN 1.047 nan 8.190 nan 0.000 0.487 111 S N 4.152 119.856 115.700 0.006 0.000 2.688 111 S HA 0.830 5.287 4.470 -0.023 0.000 0.275 111 S C -0.918 173.684 174.600 0.004 0.000 1.175 111 S CA -1.001 57.202 58.200 0.004 0.000 0.818 111 S CB 1.834 65.036 63.200 0.003 0.000 1.157 111 S HN 0.220 nan 8.310 nan 0.000 0.482 112 L N 0.000 121.225 121.223 0.003 0.000 2.949 112 L HA 0.000 4.326 4.340 -0.023 0.000 0.249 112 L CA 0.000 54.841 54.840 0.002 0.000 0.813 112 L CB 0.000 42.060 42.059 0.001 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502