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 2du9_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPLYKQIASL IEDSIVDGTL SIDQRVPSTN ELAAFHRINP ATARNGLTLL DATA SEQUENCE VEAGILYKKR GIGXFVSAQA PALIRERRDA AFAATYVAPL IDESIHLGFT DATA SEQUENCE RARIHALLDQ VAESRG 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.073 176.094 -0.035 0.000 1.182 3 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 3 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 4 P HA 0.224 nan 4.420 nan 0.000 0.265 4 P C 0.687 177.956 177.300 -0.051 0.000 1.193 4 P CA -0.189 62.924 63.100 0.021 0.000 0.765 4 P CB 0.573 32.349 31.700 0.126 0.000 0.823 5 L N 3.358 124.603 121.223 0.036 0.000 2.013 5 L HA -0.208 4.132 4.340 0.000 0.000 0.212 5 L C 2.255 179.123 176.870 -0.003 0.000 1.073 5 L CA 1.899 56.742 54.840 0.005 0.000 0.753 5 L CB -1.899 40.181 42.059 0.034 0.000 0.890 5 L HN 0.546 nan 8.230 nan 0.000 0.432 6 Y N -1.174 119.116 120.300 -0.015 0.000 2.384 6 Y HA -0.189 4.361 4.550 0.000 0.000 0.289 6 Y C 2.279 178.174 175.900 -0.009 0.000 1.152 6 Y CA 1.356 59.450 58.100 -0.009 0.000 1.258 6 Y CB -0.579 37.880 38.460 -0.001 0.000 0.979 6 Y HN -0.007 nan 8.280 nan 0.000 0.549 7 K N 0.820 120.757 120.400 -0.772 0.000 2.211 7 K HA -0.039 4.281 4.320 0.000 0.000 0.201 7 K C 1.850 178.289 176.600 -0.269 0.000 1.052 7 K CA 1.103 57.017 56.287 -0.620 0.000 0.973 7 K CB -0.073 32.022 32.500 -0.675 0.000 0.766 7 K HN 0.600 nan 8.250 nan 0.000 0.466 8 Q N 0.319 119.999 119.800 -0.200 0.000 2.119 8 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 8 Q C 1.980 177.916 176.000 -0.107 0.000 0.972 8 Q CA 0.944 56.673 55.803 -0.124 0.000 0.847 8 Q CB 0.020 28.696 28.738 -0.103 0.000 0.903 8 Q HN 0.171 nan 8.270 nan 0.000 0.433 9 I N 0.884 121.391 120.570 -0.104 0.000 2.113 9 I HA -0.258 3.912 4.170 0.000 0.000 0.238 9 I C 2.427 178.518 176.117 -0.042 0.000 1.070 9 I CA 1.517 62.773 61.300 -0.073 0.000 1.332 9 I CB -1.576 36.408 38.000 -0.027 0.000 1.044 9 I HN 0.141 nan 8.210 nan 0.000 0.402 10 A N -0.065 122.727 122.820 -0.046 0.000 1.917 10 A HA -0.283 4.037 4.320 0.000 0.000 0.219 10 A C 2.633 180.198 177.584 -0.032 0.000 1.182 10 A CA 2.570 54.590 52.037 -0.028 0.000 0.633 10 A CB -1.015 17.963 19.000 -0.037 0.000 0.819 10 A HN 0.457 nan 8.150 nan 0.000 0.448 11 S N -1.082 114.585 115.700 -0.054 0.000 2.383 11 S HA -0.062 4.408 4.470 0.000 0.000 0.227 11 S C 1.910 176.495 174.600 -0.026 0.000 1.026 11 S CA 1.135 59.310 58.200 -0.040 0.000 0.981 11 S CB -0.350 62.818 63.200 -0.053 0.000 0.818 11 S HN 0.424 nan 8.310 nan 0.000 0.472 12 L N 0.813 122.019 121.223 -0.028 0.000 2.093 12 L HA -0.024 4.317 4.340 0.000 0.000 0.208 12 L C 2.088 178.957 176.870 -0.002 0.000 1.085 12 L CA 1.453 56.285 54.840 -0.012 0.000 0.755 12 L CB -0.957 41.094 42.059 -0.013 0.000 0.904 12 L HN 0.355 nan 8.230 nan 0.000 0.435 13 I N 0.261 120.830 120.570 -0.003 0.000 2.202 13 I HA -0.251 3.919 4.170 0.000 0.000 0.242 13 I C 2.478 178.592 176.117 -0.005 0.000 1.091 13 I CA 1.148 62.447 61.300 -0.002 0.000 1.368 13 I CB -0.401 37.599 38.000 -0.000 0.000 1.058 13 I HN 0.244 nan 8.210 nan 0.000 0.410 14 E N 0.219 120.416 120.200 -0.005 0.000 2.118 14 E HA -0.254 4.096 4.350 0.000 0.000 0.195 14 E C 1.719 178.317 176.600 -0.004 0.000 0.992 14 E CA 1.416 57.815 56.400 -0.002 0.000 0.804 14 E CB -0.180 29.518 29.700 -0.002 0.000 0.741 14 E HN 0.470 nan 8.360 nan 0.000 0.458 15 D N 0.163 120.559 120.400 -0.006 0.000 2.104 15 D HA -0.118 4.522 4.640 0.000 0.000 0.194 15 D C 2.028 178.323 176.300 -0.009 0.000 0.994 15 D CA 1.058 55.054 54.000 -0.007 0.000 0.830 15 D CB -0.305 40.492 40.800 -0.005 0.000 0.959 15 D HN -0.045 nan 8.370 nan 0.000 0.452 16 S N -0.069 115.624 115.700 -0.010 0.000 2.402 16 S HA -0.083 4.387 4.470 0.000 0.000 0.229 16 S C 2.011 176.603 174.600 -0.014 0.000 1.021 16 S CA 0.463 58.654 58.200 -0.015 0.000 0.974 16 S CB -0.081 63.107 63.200 -0.021 0.000 0.800 16 S HN 0.436 nan 8.310 nan 0.000 0.484 17 I N -0.404 120.160 120.570 -0.009 0.000 3.030 17 I HA 0.059 4.229 4.170 0.000 0.000 0.270 17 I C 1.670 177.786 176.117 -0.003 0.000 1.211 17 I CA 0.674 61.972 61.300 -0.004 0.000 1.479 17 I CB 0.032 38.034 38.000 0.004 0.000 1.105 17 I HN -0.005 nan 8.210 nan 0.000 0.447 18 V N 2.644 122.554 119.914 -0.006 0.000 2.379 18 V HA -0.194 3.927 4.120 0.000 0.000 0.245 18 V C 1.859 177.945 176.094 -0.013 0.000 1.044 18 V CA 2.214 64.509 62.300 -0.009 0.000 1.036 18 V CB -0.942 30.875 31.823 -0.011 0.000 0.664 18 V HN 0.701 nan 8.190 nan 0.000 0.453 19 D N -0.565 119.826 120.400 -0.014 0.000 2.328 19 D HA 0.212 4.852 4.640 0.000 0.000 0.226 19 D C 1.526 177.817 176.300 -0.014 0.000 1.066 19 D CA 0.840 54.830 54.000 -0.016 0.000 0.861 19 D CB 0.243 41.033 40.800 -0.017 0.000 0.912 19 D HN 0.413 nan 8.370 nan 0.000 0.521 20 G N -0.388 108.405 108.800 -0.012 0.000 2.225 20 G HA2 -0.392 3.569 3.960 0.000 0.000 0.254 20 G HA3 -0.392 3.569 3.960 0.000 0.000 0.254 20 G C 1.340 176.232 174.900 -0.013 0.000 0.988 20 G CA 0.600 45.694 45.100 -0.010 0.000 0.625 20 G HN 0.346 nan 8.290 nan 0.000 0.527 21 T N 0.397 114.941 114.554 -0.017 0.000 2.737 21 T HA 0.015 4.365 4.350 0.000 0.000 0.269 21 T C 1.125 175.809 174.700 -0.028 0.000 1.040 21 T CA 1.359 63.445 62.100 -0.024 0.000 1.142 21 T CB -0.009 68.843 68.868 -0.027 0.000 0.861 21 T HN 0.395 nan 8.240 nan 0.000 0.456 22 L N 1.435 122.643 121.223 -0.025 0.000 2.313 22 L HA 0.385 4.725 4.340 0.000 0.000 0.283 22 L C -0.250 176.613 176.870 -0.012 0.000 1.013 22 L CA -0.615 54.208 54.840 -0.028 0.000 0.816 22 L CB 1.907 43.945 42.059 -0.035 0.000 1.236 22 L HN 0.014 nan 8.230 nan 0.000 0.419 23 S N 3.092 118.789 115.700 -0.006 0.000 2.646 23 S HA 0.505 4.975 4.470 0.000 0.000 0.276 23 S C 0.138 174.760 174.600 0.037 0.000 1.222 23 S CA -0.651 57.557 58.200 0.014 0.000 1.014 23 S CB 1.546 64.756 63.200 0.016 0.000 0.991 23 S HN 0.362 nan 8.310 nan 0.000 0.533 24 I N 2.360 122.962 120.570 0.053 0.000 2.752 24 I HA -0.082 4.088 4.170 0.000 0.000 0.289 24 I C 0.254 176.448 176.117 0.128 0.000 1.197 24 I CA 0.804 62.158 61.300 0.090 0.000 1.432 24 I CB 0.013 38.062 38.000 0.080 0.000 1.359 24 I HN 0.683 nan 8.210 nan 0.000 0.571 25 D N 2.911 123.433 120.400 0.202 0.000 3.076 25 D HA -0.211 4.429 4.640 0.000 0.000 0.218 25 D C 0.216 176.707 176.300 0.318 0.000 1.156 25 D CA 0.867 55.047 54.000 0.299 0.000 0.921 25 D CB -0.673 40.270 40.800 0.238 0.000 1.113 25 D HN 0.695 nan 8.370 nan 0.000 0.418 26 Q N 0.283 120.172 119.800 0.148 0.000 2.221 26 Q HA 0.318 4.659 4.340 0.000 0.000 0.242 26 Q C 0.177 176.044 176.000 -0.222 0.000 0.940 26 Q CA -0.624 55.195 55.803 0.027 0.000 0.896 26 Q CB 1.293 30.015 28.738 -0.026 0.000 1.226 26 Q HN 0.158 nan 8.270 nan 0.000 0.463 27 R N 1.831 122.055 120.500 -0.460 0.000 2.389 27 R HA 0.289 4.629 4.340 0.000 0.000 0.295 27 R C -1.158 174.855 176.300 -0.477 0.000 1.075 27 R CA -0.242 55.322 56.100 -0.894 0.000 1.005 27 R CB 0.604 30.463 30.300 -0.734 0.000 0.987 27 R HN 0.435 nan 8.270 nan 0.000 0.452 28 V N 6.368 126.008 119.914 -0.456 0.000 2.630 28 V HA 0.345 4.465 4.120 0.000 0.000 0.305 28 V C -2.006 173.962 176.094 -0.210 0.000 1.046 28 V CA -2.133 60.017 62.300 -0.251 0.000 0.934 28 V CB 1.679 33.392 31.823 -0.183 0.000 1.003 28 V HN 0.840 nan 8.190 nan 0.000 0.451 29 P HA 0.112 nan 4.420 nan 0.000 0.265 29 P C -0.068 177.188 177.300 -0.074 0.000 1.193 29 P CA 0.204 63.241 63.100 -0.105 0.000 0.765 29 P CB 0.362 32.014 31.700 -0.081 0.000 0.823 30 S N 1.268 116.932 115.700 -0.061 0.000 2.626 30 S HA 0.082 4.552 4.470 0.000 0.000 0.257 30 S C 1.363 175.965 174.600 0.003 0.000 1.288 30 S CA 0.069 58.251 58.200 -0.031 0.000 0.980 30 S CB -0.138 63.048 63.200 -0.023 0.000 0.975 30 S HN 0.418 nan 8.310 nan 0.000 0.577 31 T N 2.047 116.610 114.554 0.015 0.000 2.699 31 T HA -0.127 4.223 4.350 0.000 0.000 0.268 31 T C 1.678 176.401 174.700 0.038 0.000 1.036 31 T CA 1.900 64.019 62.100 0.033 0.000 1.147 31 T CB -0.730 68.156 68.868 0.030 0.000 0.862 31 T HN 0.623 nan 8.240 nan 0.000 0.446 32 N N 1.032 119.748 118.700 0.027 0.000 2.216 32 N HA -0.046 4.694 4.740 0.000 0.000 0.183 32 N C 1.868 177.398 175.510 0.033 0.000 1.017 32 N CA 0.901 53.967 53.050 0.028 0.000 0.861 32 N CB -0.234 38.264 38.487 0.018 0.000 0.986 32 N HN 0.589 nan 8.380 nan 0.000 0.428 33 E N 0.722 120.936 120.200 0.023 0.000 2.150 33 E HA -0.028 4.322 4.350 0.000 0.000 0.193 33 E C 1.991 178.627 176.600 0.060 0.000 0.985 33 E CA 0.443 56.857 56.400 0.023 0.000 0.814 33 E CB -0.029 29.663 29.700 -0.014 0.000 0.752 33 E HN 0.292 nan 8.360 nan 0.000 0.466 34 L N 0.620 121.893 121.223 0.082 0.000 2.027 34 L HA -0.111 4.229 4.340 0.000 0.000 0.206 34 L C 2.596 179.582 176.870 0.193 0.000 1.074 34 L CA 0.953 55.898 54.840 0.174 0.000 0.745 34 L CB -0.425 41.745 42.059 0.185 0.000 0.898 34 L HN 0.122 nan 8.230 nan 0.000 0.433 35 A N -0.185 122.709 122.820 0.122 0.000 2.019 35 A HA -0.112 4.208 4.320 0.000 0.000 0.219 35 A C 2.404 180.031 177.584 0.072 0.000 1.164 35 A CA 1.688 53.782 52.037 0.095 0.000 0.644 35 A CB -0.487 18.550 19.000 0.062 0.000 0.805 35 A HN 0.433 nan 8.150 nan 0.000 0.449 36 A N -0.853 122.008 122.820 0.069 0.000 1.844 36 A HA 0.234 4.554 4.320 0.000 0.000 0.212 36 A C 1.917 179.524 177.584 0.039 0.000 1.221 36 A CA 1.149 53.214 52.037 0.047 0.000 0.607 36 A CB -0.813 18.215 19.000 0.047 0.000 0.878 36 A HN 0.552 nan 8.150 nan 0.000 0.451 37 F N 1.843 121.739 119.950 -0.091 0.000 1.990 37 F HA -0.132 4.395 4.527 0.000 0.000 0.297 37 F C 1.327 177.038 175.800 -0.148 0.000 1.199 37 F CA 1.318 59.212 58.000 -0.176 0.000 1.184 37 F CB -0.874 37.922 39.000 -0.340 0.000 0.956 37 F HN 0.309 nan 8.300 nan 0.000 0.503 38 H N 1.048 120.089 119.070 -0.049 0.000 2.852 38 H HA 0.176 4.732 4.556 0.000 0.000 0.362 38 H C 0.106 175.375 175.328 -0.098 0.000 1.122 38 H CA 0.332 56.293 56.048 -0.145 0.000 1.419 38 H CB 0.134 29.924 29.762 0.047 0.000 1.401 38 H HN 0.268 nan 8.280 nan 0.000 0.609 39 R N 2.380 122.889 120.500 0.015 0.000 3.050 39 R HA 0.295 4.635 4.340 0.000 0.000 0.275 39 R C 0.144 176.459 176.300 0.024 0.000 1.373 39 R CA -0.205 55.894 56.100 -0.001 0.000 1.612 39 R CB -0.131 30.143 30.300 -0.044 0.000 1.218 39 R HN 0.463 nan 8.270 nan 0.000 0.621 40 I N -3.194 117.408 120.570 0.055 0.000 2.982 40 I HA 0.464 4.634 4.170 0.000 0.000 0.312 40 I C -0.090 176.052 176.117 0.041 0.000 1.041 40 I CA -1.286 60.042 61.300 0.046 0.000 1.053 40 I CB 1.472 39.506 38.000 0.056 0.000 1.248 40 I HN 0.037 nan 8.210 nan 0.000 0.471 41 N N 3.078 121.797 118.700 0.033 0.000 2.468 41 N HA 0.150 4.890 4.740 0.000 0.000 0.265 41 N C -1.858 173.672 175.510 0.034 0.000 1.199 41 N CA -1.366 51.700 53.050 0.027 0.000 0.928 41 N CB 1.216 39.714 38.487 0.019 0.000 1.059 41 N HN 0.425 nan 8.380 nan 0.000 0.467 42 P HA -0.150 nan 4.420 nan 0.000 0.218 42 P C 0.626 177.944 177.300 0.029 0.000 1.146 42 P CA 1.366 64.486 63.100 0.033 0.000 0.820 42 P CB 0.214 31.929 31.700 0.025 0.000 0.778 43 A N -0.766 122.065 122.820 0.019 0.000 1.968 43 A HA -0.149 4.172 4.320 0.000 0.000 0.217 43 A C 2.284 179.874 177.584 0.010 0.000 1.169 43 A CA 2.159 54.201 52.037 0.008 0.000 0.638 43 A CB -1.758 17.240 19.000 -0.004 0.000 0.812 43 A HN 0.339 nan 8.150 nan 0.000 0.446 44 T N -2.717 111.854 114.554 0.029 0.000 2.896 44 T HA 0.194 4.544 4.350 0.000 0.000 0.263 44 T C 1.930 176.684 174.700 0.089 0.000 1.050 44 T CA 1.456 63.590 62.100 0.056 0.000 1.140 44 T CB -0.402 68.507 68.868 0.070 0.000 0.877 44 T HN 0.456 nan 8.240 nan 0.000 0.457 45 A N 1.930 124.794 122.820 0.074 0.000 1.898 45 A HA 0.038 4.358 4.320 0.000 0.000 0.216 45 A C 2.535 180.164 177.584 0.074 0.000 1.181 45 A CA 1.597 53.683 52.037 0.082 0.000 0.620 45 A CB -0.814 18.236 19.000 0.083 0.000 0.819 45 A HN 0.568 nan 8.150 nan 0.000 0.442 46 R N -0.044 120.488 120.500 0.054 0.000 2.120 46 R HA -0.128 4.212 4.340 0.000 0.000 0.234 46 R C 1.714 178.043 176.300 0.047 0.000 1.123 46 R CA 1.726 57.852 56.100 0.043 0.000 0.975 46 R CB -0.395 29.921 30.300 0.025 0.000 0.866 46 R HN 0.721 nan 8.270 nan 0.000 0.446 47 N N -0.807 117.922 118.700 0.047 0.000 2.171 47 N HA -0.076 4.665 4.740 0.000 0.000 0.184 47 N C 1.753 177.377 175.510 0.189 0.000 1.021 47 N CA 0.950 54.022 53.050 0.037 0.000 0.854 47 N CB -0.194 38.225 38.487 -0.113 0.000 0.994 47 N HN 0.296 nan 8.380 nan 0.000 0.426 48 G N 1.667 110.599 108.800 0.220 0.000 2.480 48 G HA2 -0.231 3.730 3.960 0.000 0.000 0.216 48 G HA3 -0.231 3.730 3.960 0.000 0.000 0.216 48 G C 1.405 176.378 174.900 0.122 0.000 1.200 48 G CA 0.649 45.864 45.100 0.192 0.000 0.782 48 G HN 0.133 nan 8.290 nan 0.000 0.554 49 L N 0.326 121.601 121.223 0.087 0.000 2.083 49 L HA -0.085 4.255 4.340 0.000 0.000 0.209 49 L C 3.160 180.070 176.870 0.068 0.000 1.083 49 L CA 1.537 56.414 54.840 0.062 0.000 0.752 49 L CB -1.022 41.063 42.059 0.044 0.000 0.899 49 L HN 0.183 nan 8.230 nan 0.000 0.433 50 T N 0.459 115.057 114.554 0.072 0.000 2.746 50 T HA -0.190 4.160 4.350 0.000 0.000 0.267 50 T C 1.885 176.632 174.700 0.078 0.000 1.039 50 T CA 1.268 63.406 62.100 0.063 0.000 1.142 50 T CB -0.255 68.638 68.868 0.042 0.000 0.866 50 T HN 0.104 nan 8.240 nan 0.000 0.444 51 L N 1.122 122.413 121.223 0.113 0.000 2.012 51 L HA -0.070 4.271 4.340 0.000 0.000 0.210 51 L C 2.049 178.970 176.870 0.085 0.000 1.073 51 L CA 1.619 56.535 54.840 0.125 0.000 0.748 51 L CB -0.795 41.377 42.059 0.188 0.000 0.891 51 L HN 0.161 nan 8.230 nan 0.000 0.431 52 L N -1.298 119.970 121.223 0.075 0.000 2.083 52 L HA -0.155 4.185 4.340 0.000 0.000 0.209 52 L C 2.618 179.529 176.870 0.068 0.000 1.083 52 L CA 1.252 56.129 54.840 0.061 0.000 0.752 52 L CB -1.569 40.519 42.059 0.049 0.000 0.899 52 L HN 0.150 nan 8.230 nan 0.000 0.433 53 V N 0.019 119.976 119.914 0.072 0.000 2.261 53 V HA -0.267 3.853 4.120 0.000 0.000 0.246 53 V C 2.368 178.506 176.094 0.073 0.000 1.047 53 V CA 1.625 63.974 62.300 0.081 0.000 1.015 53 V CB -0.521 31.347 31.823 0.076 0.000 0.642 53 V HN 0.476 nan 8.190 nan 0.000 0.446 54 E N 0.339 120.577 120.200 0.063 0.000 2.338 54 E HA -0.060 4.290 4.350 0.000 0.000 0.197 54 E C 1.972 178.603 176.600 0.052 0.000 1.007 54 E CA 0.975 57.408 56.400 0.054 0.000 0.849 54 E CB -0.217 29.513 29.700 0.050 0.000 0.774 54 E HN 0.603 nan 8.360 nan 0.000 0.506 55 A N 0.544 123.398 122.820 0.056 0.000 2.251 55 A HA 0.288 4.608 4.320 0.000 0.000 0.209 55 A C 1.685 179.300 177.584 0.052 0.000 1.187 55 A CA 0.611 52.678 52.037 0.050 0.000 0.823 55 A CB -0.232 18.797 19.000 0.049 0.000 0.846 55 A HN 0.287 nan 8.150 nan 0.000 0.486 56 G N -1.118 107.719 108.800 0.061 0.000 2.160 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 56 G C 0.500 175.450 174.900 0.083 0.000 1.008 56 G CA 0.623 45.764 45.100 0.068 0.000 0.724 56 G HN 0.353 nan 8.290 nan 0.000 0.514 57 I N -0.526 120.094 120.570 0.084 0.000 2.731 57 I HA 0.392 4.562 4.170 0.000 0.000 0.260 57 I C 1.452 177.634 176.117 0.108 0.000 1.138 57 I CA 0.812 62.162 61.300 0.082 0.000 1.461 57 I CB 0.015 38.049 38.000 0.056 0.000 1.128 57 I HN 0.282 nan 8.210 nan 0.000 0.438 58 L N -1.014 120.278 121.223 0.115 0.000 2.309 58 L HA 0.456 4.796 4.340 0.000 0.000 0.261 58 L C -1.259 175.733 176.870 0.203 0.000 1.021 58 L CA -1.109 53.797 54.840 0.109 0.000 0.823 58 L CB 2.146 44.228 42.059 0.039 0.000 1.366 58 L HN 0.074 nan 8.230 nan 0.000 0.423 59 Y N -0.829 119.535 120.300 0.108 0.000 2.597 59 Y HA 0.643 5.193 4.550 0.000 0.000 0.340 59 Y C -1.214 174.775 175.900 0.148 0.000 1.097 59 Y CA -1.300 56.856 58.100 0.094 0.000 1.037 59 Y CB 1.561 40.057 38.460 0.059 0.000 1.305 59 Y HN 0.399 nan 8.280 nan 0.000 0.463 60 K N 2.299 122.847 120.400 0.247 0.000 2.164 60 K HA 0.493 4.813 4.320 0.000 0.000 0.258 60 K C -1.386 175.335 176.600 0.201 0.000 0.951 60 K CA -0.896 55.498 56.287 0.179 0.000 0.844 60 K CB 1.291 33.867 32.500 0.126 0.000 1.099 60 K HN 0.841 nan 8.250 nan 0.000 0.435 61 K N 3.364 123.862 120.400 0.162 0.000 2.293 61 K HA 0.178 4.498 4.320 0.000 0.000 0.267 61 K C -0.515 176.141 176.600 0.094 0.000 1.010 61 K CA -0.682 55.646 56.287 0.068 0.000 0.875 61 K CB 1.499 33.933 32.500 -0.109 0.000 1.106 61 K HN 0.521 nan 8.250 nan 0.000 0.450 62 R N 1.442 121.980 120.500 0.063 0.000 2.486 62 R HA -0.104 4.236 4.340 0.000 0.000 0.303 62 R C 0.671 177.003 176.300 0.055 0.000 0.958 62 R CA 1.720 57.852 56.100 0.055 0.000 1.077 62 R CB -0.167 30.155 30.300 0.037 0.000 0.921 62 R HN 0.967 nan 8.270 nan 0.000 0.406 63 G N 3.680 112.515 108.800 0.057 0.000 2.179 63 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 63 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 63 G C 0.420 175.361 174.900 0.070 0.000 0.977 63 G CA 0.433 45.565 45.100 0.052 0.000 0.641 63 G HN 0.614 nan 8.290 nan 0.000 0.533 64 I N -0.327 120.309 120.570 0.109 0.000 3.673 64 I HA 0.612 4.782 4.170 0.000 0.000 0.281 64 I C 1.413 177.628 176.117 0.163 0.000 1.182 64 I CA 1.447 62.843 61.300 0.159 0.000 1.391 64 I CB 0.924 39.074 38.000 0.249 0.000 1.383 64 I HN 0.923 nan 8.210 nan 0.000 0.456 68 V N 0.268 120.153 119.914 -0.049 0.000 2.508 68 V HA 0.646 4.766 4.120 0.000 0.000 0.281 68 V C 0.222 176.443 176.094 0.211 0.000 1.041 68 V CA -0.420 61.909 62.300 0.048 0.000 1.016 68 V CB 0.717 32.562 31.823 0.037 0.000 0.984 68 V HN 0.686 nan 8.190 nan 0.000 0.478 69 S N 4.031 119.894 115.700 0.273 0.000 2.579 69 S HA 0.455 4.925 4.470 0.000 0.000 0.275 69 S C 1.503 176.215 174.600 0.187 0.000 1.345 69 S CA 0.027 58.430 58.200 0.338 0.000 1.031 69 S CB 1.413 64.758 63.200 0.241 0.000 0.892 69 S HN 1.385 nan 8.310 nan 0.000 0.529 70 A N 1.841 124.745 122.820 0.139 0.000 2.015 70 A HA -0.110 4.210 4.320 0.000 0.000 0.219 70 A C 2.043 179.660 177.584 0.055 0.000 1.163 70 A CA 1.019 53.105 52.037 0.082 0.000 0.646 70 A CB -0.301 18.727 19.000 0.047 0.000 0.806 70 A HN 0.784 nan 8.150 nan 0.000 0.448 71 Q N -0.878 118.952 119.800 0.051 0.000 2.319 71 Q HA 0.373 4.714 4.340 0.000 0.000 0.202 71 Q C 1.538 177.563 176.000 0.042 0.000 0.896 71 Q CA 0.875 56.700 55.803 0.037 0.000 0.942 71 Q CB -0.737 28.016 28.738 0.026 0.000 1.083 71 Q HN 0.440 nan 8.270 nan 0.000 0.510 72 A N 3.307 126.161 122.820 0.057 0.000 1.908 72 A HA -0.104 4.216 4.320 0.000 0.000 0.218 72 A C -0.126 177.479 177.584 0.035 0.000 1.181 72 A CA 1.529 53.597 52.037 0.052 0.000 0.627 72 A CB -1.496 17.543 19.000 0.064 0.000 0.818 72 A HN 0.433 nan 8.150 nan 0.000 0.445 73 P HA -0.083 nan 4.420 nan 0.000 0.222 73 P C 1.314 178.622 177.300 0.014 0.000 1.147 73 P CA 1.752 64.864 63.100 0.019 0.000 0.790 73 P CB 0.014 31.724 31.700 0.017 0.000 0.780 74 A N 0.071 122.901 122.820 0.017 0.000 1.871 74 A HA -0.010 4.310 4.320 0.000 0.000 0.211 74 A C 2.226 179.819 177.584 0.016 0.000 1.207 74 A CA 0.715 52.760 52.037 0.013 0.000 0.620 74 A CB -1.292 17.716 19.000 0.014 0.000 0.860 74 A HN -0.010 nan 8.150 nan 0.000 0.450 75 L N 0.426 121.662 121.223 0.021 0.000 2.013 75 L HA -0.199 4.142 4.340 0.000 0.000 0.212 75 L C 2.462 179.345 176.870 0.022 0.000 1.073 75 L CA 1.805 56.659 54.840 0.024 0.000 0.753 75 L CB -1.405 40.672 42.059 0.029 0.000 0.890 75 L HN 0.418 nan 8.230 nan 0.000 0.432 76 I N -0.981 119.601 120.570 0.020 0.000 2.286 76 I HA -0.291 3.879 4.170 0.000 0.000 0.248 76 I C 2.694 178.818 176.117 0.012 0.000 1.115 76 I CA 0.776 62.086 61.300 0.017 0.000 1.392 76 I CB -0.332 37.676 38.000 0.013 0.000 1.065 76 I HN 0.202 nan 8.210 nan 0.000 0.418 77 R N 1.446 121.950 120.500 0.007 0.000 2.081 77 R HA -0.214 4.127 4.340 0.000 0.000 0.235 77 R C 2.099 178.404 176.300 0.008 0.000 1.131 77 R CA 1.789 57.888 56.100 -0.002 0.000 0.960 77 R CB -0.460 29.836 30.300 -0.007 0.000 0.856 77 R HN 0.423 nan 8.270 nan 0.000 0.436 78 E N -0.063 120.146 120.200 0.015 0.000 2.038 78 E HA -0.233 4.117 4.350 0.000 0.000 0.195 78 E C 1.951 178.571 176.600 0.034 0.000 1.000 78 E CA 1.522 57.937 56.400 0.023 0.000 0.803 78 E CB -0.016 29.698 29.700 0.022 0.000 0.750 78 E HN 0.325 nan 8.360 nan 0.000 0.448 79 R N -0.113 120.407 120.500 0.032 0.000 2.120 79 R HA -0.049 4.291 4.340 0.000 0.000 0.234 79 R C 2.525 178.855 176.300 0.050 0.000 1.123 79 R CA 1.316 57.439 56.100 0.038 0.000 0.975 79 R CB -0.141 30.177 30.300 0.031 0.000 0.866 79 R HN 0.120 nan 8.270 nan 0.000 0.446 80 R N 0.166 120.693 120.500 0.046 0.000 2.153 80 R HA -0.037 4.303 4.340 0.000 0.000 0.218 80 R C 1.142 177.500 176.300 0.098 0.000 1.072 80 R CA 1.002 57.139 56.100 0.061 0.000 0.990 80 R CB 0.017 30.335 30.300 0.031 0.000 0.889 80 R HN 0.183 nan 8.270 nan 0.000 0.452 81 D N 0.849 121.295 120.400 0.076 0.000 2.149 81 D HA -0.039 4.601 4.640 0.000 0.000 0.201 81 D C 1.784 178.189 176.300 0.174 0.000 0.972 81 D CA 1.212 55.279 54.000 0.111 0.000 0.835 81 D CB -0.097 40.736 40.800 0.055 0.000 0.966 81 D HN 0.162 nan 8.370 nan 0.000 0.476 82 A N 0.808 123.697 122.820 0.115 0.000 1.933 82 A HA -0.018 4.302 4.320 0.000 0.000 0.218 82 A C 2.249 179.899 177.584 0.110 0.000 1.175 82 A CA 2.028 54.125 52.037 0.099 0.000 0.628 82 A CB -0.653 18.386 19.000 0.064 0.000 0.814 82 A HN 0.225 nan 8.150 nan 0.000 0.444 83 A N -1.070 121.824 122.820 0.124 0.000 1.873 83 A HA -0.000 4.320 4.320 0.000 0.000 0.215 83 A C 2.038 179.731 177.584 0.182 0.000 1.186 83 A CA 1.503 53.612 52.037 0.120 0.000 0.616 83 A CB -0.750 18.317 19.000 0.111 0.000 0.823 83 A HN 0.711 nan 8.150 nan 0.000 0.442 84 F N 1.260 121.275 119.950 0.107 0.000 2.126 84 F HA -0.142 4.386 4.527 0.000 0.000 0.299 84 F C 2.449 178.371 175.800 0.203 0.000 1.096 84 F CA 1.312 59.426 58.000 0.190 0.000 1.255 84 F CB -0.442 38.606 39.000 0.079 0.000 0.997 84 F HN 0.247 nan 8.300 nan 0.000 0.479 85 A N 0.516 123.413 122.820 0.128 0.000 1.877 85 A HA -0.063 4.257 4.320 0.000 0.000 0.216 85 A C 2.426 179.974 177.584 -0.060 0.000 1.186 85 A CA 1.875 53.914 52.037 0.003 0.000 0.620 85 A CB -1.622 17.435 19.000 0.095 0.000 0.822 85 A HN 0.534 nan 8.150 nan 0.000 0.443 86 A N -1.339 121.470 122.820 -0.020 0.000 1.972 86 A HA -0.086 4.234 4.320 0.000 0.000 0.219 86 A C 2.386 179.903 177.584 -0.111 0.000 1.169 86 A CA 2.447 54.457 52.037 -0.046 0.000 0.635 86 A CB -0.954 18.036 19.000 -0.017 0.000 0.810 86 A HN 0.609 nan 8.150 nan 0.000 0.446 87 T N -3.440 111.020 114.554 -0.157 0.000 3.031 87 T HA 0.060 4.411 4.350 0.000 0.000 0.254 87 T C 1.474 175.834 174.700 -0.566 0.000 1.060 87 T CA 1.191 63.088 62.100 -0.339 0.000 1.135 87 T CB -0.202 68.447 68.868 -0.366 0.000 0.896 87 T HN 0.471 nan 8.240 nan 0.000 0.472 88 Y N -0.240 119.834 120.300 -0.377 0.000 2.535 88 Y HA 0.425 4.975 4.550 0.000 0.000 0.264 88 Y C 2.355 178.053 175.900 -0.337 0.000 1.087 88 Y CA -0.063 57.782 58.100 -0.426 0.000 1.285 88 Y CB 0.500 38.506 38.460 -0.757 0.000 1.200 88 Y HN 0.049 nan 8.280 nan 0.000 0.514 89 V N -0.644 119.160 119.914 -0.184 0.000 2.492 89 V HA -0.042 4.078 4.120 0.000 0.000 0.241 89 V C 2.420 178.481 176.094 -0.054 0.000 1.041 89 V CA 1.300 63.544 62.300 -0.093 0.000 1.057 89 V CB -0.996 30.794 31.823 -0.056 0.000 0.711 89 V HN 0.325 nan 8.190 nan 0.000 0.468 90 A N 1.185 123.968 122.820 -0.061 0.000 1.873 90 A HA -0.167 4.154 4.320 0.000 0.000 0.218 90 A C 0.525 178.085 177.584 -0.040 0.000 1.193 90 A CA 2.438 54.451 52.037 -0.040 0.000 0.629 90 A CB -2.027 16.946 19.000 -0.045 0.000 0.826 90 A HN 0.530 nan 8.150 nan 0.000 0.447 91 P HA -0.136 nan 4.420 nan 0.000 0.216 91 P C 1.712 178.993 177.300 -0.032 0.000 1.150 91 P CA 0.776 63.841 63.100 -0.058 0.000 0.837 91 P CB -0.094 31.550 31.700 -0.092 0.000 0.786 92 L N -1.117 120.087 121.223 -0.032 0.000 2.056 92 L HA -0.133 4.208 4.340 0.000 0.000 0.207 92 L C 2.063 178.937 176.870 0.006 0.000 1.078 92 L CA 1.474 56.304 54.840 -0.016 0.000 0.749 92 L CB -0.505 41.541 42.059 -0.022 0.000 0.901 92 L HN -0.112 nan 8.230 nan 0.000 0.433 93 I N 0.147 120.722 120.570 0.009 0.000 2.142 93 I HA -0.292 3.878 4.170 0.000 0.000 0.240 93 I C 2.220 178.365 176.117 0.048 0.000 1.078 93 I CA 1.423 62.741 61.300 0.029 0.000 1.343 93 I CB -1.343 36.672 38.000 0.024 0.000 1.046 93 I HN 0.317 nan 8.210 nan 0.000 0.405 94 D N 0.424 120.844 120.400 0.032 0.000 2.144 94 D HA -0.221 4.420 4.640 0.000 0.000 0.199 94 D C 2.115 178.464 176.300 0.081 0.000 0.984 94 D CA 1.189 55.214 54.000 0.042 0.000 0.834 94 D CB -0.059 40.745 40.800 0.008 0.000 0.955 94 D HN 0.329 nan 8.370 nan 0.000 0.465 95 E N 0.432 120.678 120.200 0.075 0.000 2.107 95 E HA -0.039 4.311 4.350 0.000 0.000 0.191 95 E C 1.953 178.695 176.600 0.237 0.000 0.982 95 E CA 0.761 57.242 56.400 0.134 0.000 0.809 95 E CB -0.039 29.715 29.700 0.091 0.000 0.756 95 E HN -0.055 nan 8.360 nan 0.000 0.459 96 S N -0.097 115.721 115.700 0.197 0.000 2.382 96 S HA -0.081 4.389 4.470 0.000 0.000 0.228 96 S C 1.893 176.649 174.600 0.260 0.000 1.027 96 S CA 1.082 59.460 58.200 0.297 0.000 0.991 96 S CB -0.230 63.055 63.200 0.142 0.000 0.823 96 S HN 0.292 nan 8.310 nan 0.000 0.469 97 I N 0.774 121.444 120.570 0.166 0.000 2.233 97 I HA -0.191 3.979 4.170 0.000 0.000 0.243 97 I C 2.551 178.733 176.117 0.108 0.000 1.093 97 I CA 1.328 62.697 61.300 0.115 0.000 1.380 97 I CB -0.478 37.575 38.000 0.089 0.000 1.067 97 I HN 0.435 nan 8.210 nan 0.000 0.413 98 H N 1.758 120.857 119.070 0.048 0.000 2.353 98 H HA -0.161 4.395 4.556 0.000 0.000 0.298 98 H C 1.949 177.281 175.328 0.007 0.000 1.103 98 H CA 1.587 57.650 56.048 0.026 0.000 1.293 98 H CB 0.054 29.834 29.762 0.030 0.000 1.372 98 H HN 0.293 nan 8.280 nan 0.000 0.501 99 L N -0.039 121.170 121.223 -0.024 0.000 2.592 99 L HA 0.144 4.484 4.340 0.000 0.000 0.227 99 L C 1.415 178.111 176.870 -0.289 0.000 1.127 99 L CA 0.433 55.160 54.840 -0.188 0.000 0.884 99 L CB 0.187 42.213 42.059 -0.055 0.000 1.065 99 L HN 0.474 nan 8.230 nan 0.000 0.457 100 G N 0.447 109.164 108.800 -0.138 0.000 2.273 100 G HA2 -0.309 3.651 3.960 0.000 0.000 0.280 100 G HA3 -0.309 3.651 3.960 0.000 0.000 0.280 100 G C 0.017 174.841 174.900 -0.126 0.000 1.047 100 G CA -0.167 44.858 45.100 -0.124 0.000 0.869 100 G HN 0.154 nan 8.290 nan 0.000 0.502 101 F N 0.821 120.762 119.950 -0.016 0.000 2.406 101 F HA 0.573 5.100 4.527 0.000 0.000 0.327 101 F C 1.549 177.335 175.800 -0.023 0.000 1.153 101 F CA 0.506 58.497 58.000 -0.014 0.000 1.218 101 F CB 0.973 39.971 39.000 -0.003 0.000 1.215 101 F HN 0.235 nan 8.300 nan 0.000 0.570 102 T N -1.275 113.406 114.554 0.211 0.000 2.943 102 T HA 0.320 4.670 4.350 0.000 0.000 0.284 102 T C 1.102 175.811 174.700 0.015 0.000 1.015 102 T CA -0.870 61.275 62.100 0.075 0.000 1.042 102 T CB 1.541 70.433 68.868 0.041 0.000 1.055 102 T HN 0.700 nan 8.240 nan 0.000 0.500 103 R N 0.615 121.073 120.500 -0.069 0.000 2.105 103 R HA -0.078 4.262 4.340 0.000 0.000 0.239 103 R C 2.384 178.467 176.300 -0.361 0.000 1.135 103 R CA 1.589 57.555 56.100 -0.224 0.000 0.967 103 R CB -0.972 29.184 30.300 -0.240 0.000 0.861 103 R HN 0.822 nan 8.270 nan 0.000 0.442 104 A N 0.824 123.526 122.820 -0.197 0.000 1.930 104 A HA -0.164 4.156 4.320 0.000 0.000 0.217 104 A C 2.144 179.706 177.584 -0.037 0.000 1.175 104 A CA 1.458 53.420 52.037 -0.124 0.000 0.627 104 A CB -0.443 18.533 19.000 -0.041 0.000 0.815 104 A HN 0.284 nan 8.150 nan 0.000 0.443 105 R N -0.028 120.473 120.500 0.001 0.000 2.115 105 R HA -0.006 4.334 4.340 0.000 0.000 0.230 105 R C 1.604 177.890 176.300 -0.022 0.000 1.111 105 R CA 1.336 57.466 56.100 0.051 0.000 0.976 105 R CB -0.512 29.902 30.300 0.190 0.000 0.870 105 R HN 0.437 nan 8.270 nan 0.000 0.445 106 I N 0.021 120.554 120.570 -0.062 0.000 2.286 106 I HA -0.184 3.986 4.170 0.000 0.000 0.245 106 I C 1.975 178.133 176.117 0.068 0.000 1.104 106 I CA 1.473 62.725 61.300 -0.080 0.000 1.397 106 I CB -1.353 36.615 38.000 -0.053 0.000 1.072 106 I HN 0.339 nan 8.210 nan 0.000 0.417 107 H N 0.517 119.569 119.070 -0.031 0.000 2.387 107 H HA -0.101 4.455 4.556 0.000 0.000 0.299 107 H C 2.235 177.552 175.328 -0.018 0.000 1.090 107 H CA 1.051 57.089 56.048 -0.017 0.000 1.332 107 H CB 0.281 30.042 29.762 -0.002 0.000 1.386 107 H HN 0.332 nan 8.280 nan 0.000 0.516 108 A N 1.098 123.986 122.820 0.113 0.000 1.902 108 A HA -0.123 4.197 4.320 0.000 0.000 0.217 108 A C 2.422 180.022 177.584 0.026 0.000 1.181 108 A CA 0.991 53.062 52.037 0.058 0.000 0.623 108 A CB -0.704 18.324 19.000 0.046 0.000 0.818 108 A HN 0.258 nan 8.150 nan 0.000 0.443 109 L N -1.175 120.048 121.223 0.000 0.000 2.046 109 L HA -0.177 4.163 4.340 0.000 0.000 0.208 109 L C 2.514 179.374 176.870 -0.016 0.000 1.077 109 L CA 0.752 55.575 54.840 -0.028 0.000 0.747 109 L CB -0.506 41.495 42.059 -0.096 0.000 0.896 109 L HN 0.310 nan 8.230 nan 0.000 0.432 110 L N -0.097 121.123 121.223 -0.006 0.000 2.012 110 L HA -0.281 4.059 4.340 0.000 0.000 0.210 110 L C 2.253 179.121 176.870 -0.005 0.000 1.073 110 L CA 1.867 56.705 54.840 -0.004 0.000 0.748 110 L CB -0.860 41.200 42.059 0.001 0.000 0.891 110 L HN 0.268 nan 8.230 nan 0.000 0.431 111 D N -1.237 119.163 120.400 0.001 0.000 2.117 111 D HA -0.191 4.449 4.640 0.000 0.000 0.197 111 D C 2.190 178.490 176.300 0.001 0.000 0.987 111 D CA 0.997 54.996 54.000 -0.001 0.000 0.829 111 D CB -0.020 40.783 40.800 0.006 0.000 0.961 111 D HN 0.483 nan 8.370 nan 0.000 0.460 112 Q N 0.301 120.104 119.800 0.004 0.000 2.020 112 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 112 Q C 2.485 178.486 176.000 0.002 0.000 0.982 112 Q CA 1.027 56.833 55.803 0.004 0.000 0.838 112 Q CB -0.092 28.650 28.738 0.007 0.000 0.899 112 Q HN 0.139 nan 8.270 nan 0.000 0.423 113 V N 1.145 121.058 119.914 -0.001 0.000 2.332 113 V HA -0.294 3.826 4.120 0.000 0.000 0.248 113 V C 2.291 178.384 176.094 -0.001 0.000 1.055 113 V CA 1.810 64.110 62.300 -0.000 0.000 1.038 113 V CB -1.077 30.745 31.823 -0.001 0.000 0.651 113 V HN 0.419 nan 8.190 nan 0.000 0.450 114 A N -0.628 122.190 122.820 -0.003 0.000 1.978 114 A HA -0.249 4.071 4.320 0.000 0.000 0.220 114 A C 2.204 179.784 177.584 -0.006 0.000 1.170 114 A CA 1.900 53.933 52.037 -0.006 0.000 0.636 114 A CB -0.424 18.570 19.000 -0.011 0.000 0.810 114 A HN 0.638 nan 8.150 nan 0.000 0.448 115 E N 0.013 120.211 120.200 -0.003 0.000 2.107 115 E HA -0.113 4.237 4.350 0.000 0.000 0.191 115 E C 2.223 178.823 176.600 -0.001 0.000 0.982 115 E CA 1.117 57.515 56.400 -0.002 0.000 0.809 115 E CB -0.129 29.571 29.700 -0.000 0.000 0.756 115 E HN 0.791 nan 8.360 nan 0.000 0.459 116 S N 0.543 116.244 115.700 0.001 0.000 2.507 116 S HA -0.060 4.410 4.470 0.000 0.000 0.235 116 S C 0.964 175.565 174.600 0.001 0.000 0.988 116 S CA 0.347 58.548 58.200 0.002 0.000 0.944 116 S CB -0.056 63.146 63.200 0.004 0.000 0.762 116 S HN 0.027 nan 8.310 nan 0.000 0.526 117 R N 1.297 121.797 120.500 -0.001 0.000 2.239 117 R HA 0.633 4.974 4.340 0.000 0.000 0.332 117 R C 0.376 176.673 176.300 -0.005 0.000 0.988 117 R CA 0.385 56.484 56.100 -0.002 0.000 0.859 117 R CB 1.137 31.435 30.300 -0.003 0.000 1.148 117 R HN 0.448 nan 8.270 nan 0.000 0.482 118 G N 0.000 108.798 108.800 -0.004 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925