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 2f7i_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND XXXRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVT 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 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.998 174.990 0.013 0.000 1.270 10 C CA 0.000 59.027 59.018 0.014 0.000 1.963 10 C CB 0.000 27.765 27.740 0.042 0.000 2.134 11 P HA 0.083 nan 4.420 nan 0.000 0.222 11 P C -0.061 177.171 177.300 -0.113 0.000 1.153 11 P CA 0.634 63.746 63.100 0.020 0.000 0.798 11 P CB 0.425 32.164 31.700 0.065 0.000 0.796 12 L N -0.687 120.378 121.223 -0.263 0.000 2.476 12 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 12 L C -0.949 175.818 176.870 -0.172 0.000 0.965 12 L CA -0.644 54.011 54.840 -0.309 0.000 0.845 12 L CB 1.858 43.512 42.059 -0.675 0.000 1.259 12 L HN -0.222 nan 8.230 nan 0.000 0.403 13 M N 4.525 124.054 119.600 -0.118 0.000 2.716 13 M HA 0.743 5.223 4.480 -0.000 0.000 0.307 13 M C -1.712 174.492 176.300 -0.159 0.000 1.223 13 M CA -0.683 54.525 55.300 -0.153 0.000 0.871 13 M CB 2.378 34.904 32.600 -0.124 0.000 1.739 13 M HN 0.393 nan 8.290 nan 0.000 0.475 14 V N 2.060 121.847 119.914 -0.212 0.000 2.962 14 V HA 0.616 4.736 4.120 -0.000 0.000 0.313 14 V C -0.900 175.080 176.094 -0.189 0.000 1.099 14 V CA -0.880 61.322 62.300 -0.165 0.000 0.971 14 V CB 2.344 34.084 31.823 -0.138 0.000 1.028 14 V HN 0.866 nan 8.190 nan 0.000 0.430 15 K N 1.811 122.126 120.400 -0.141 0.000 2.469 15 K HA 0.863 5.183 4.320 -0.000 0.000 0.254 15 K C -2.169 174.360 176.600 -0.118 0.000 0.939 15 K CA -0.490 55.719 56.287 -0.130 0.000 0.812 15 K CB 2.502 34.942 32.500 -0.100 0.000 1.301 15 K HN 0.464 nan 8.250 nan 0.000 0.433 16 V N 4.739 124.575 119.914 -0.129 0.000 2.686 16 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 16 V C -0.782 175.226 176.094 -0.143 0.000 1.065 16 V CA -0.861 61.348 62.300 -0.153 0.000 0.894 16 V CB 1.661 33.350 31.823 -0.223 0.000 1.004 16 V HN 0.690 nan 8.190 nan 0.000 0.424 17 L N 2.789 123.948 121.223 -0.107 0.000 2.323 17 L HA 0.687 5.027 4.340 -0.000 0.000 0.265 17 L C -0.867 175.971 176.870 -0.054 0.000 1.012 17 L CA -0.637 54.162 54.840 -0.068 0.000 0.820 17 L CB 2.286 44.337 42.059 -0.014 0.000 1.334 17 L HN 0.574 nan 8.230 nan 0.000 0.427 18 D N 0.748 121.146 120.400 -0.003 0.000 2.349 18 D HA 0.384 5.024 4.640 -0.000 0.000 0.232 18 D C 0.276 176.682 176.300 0.176 0.000 1.071 18 D CA -0.342 53.721 54.000 0.105 0.000 0.832 18 D CB 2.252 43.129 40.800 0.129 0.000 1.086 18 D HN 0.600 nan 8.370 nan 0.000 0.504 19 A N 3.320 126.286 122.820 0.243 0.000 2.169 19 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 19 A C 1.859 179.557 177.584 0.191 0.000 1.153 19 A CA 0.409 52.558 52.037 0.187 0.000 0.756 19 A CB 0.154 19.261 19.000 0.177 0.000 0.813 19 A HN 0.477 nan 8.150 nan 0.000 0.471 20 V N -0.227 119.853 119.914 0.277 0.000 2.379 20 V HA -0.097 4.023 4.120 -0.000 0.000 0.243 20 V C 2.332 178.534 176.094 0.179 0.000 1.035 20 V CA 1.729 64.166 62.300 0.229 0.000 1.035 20 V CB -0.566 31.445 31.823 0.312 0.000 0.673 20 V HN 0.513 nan 8.190 nan 0.000 0.457 21 R N 0.070 120.689 120.500 0.197 0.000 2.290 21 R HA 0.287 4.627 4.340 -0.000 0.000 0.197 21 R C 1.328 177.689 176.300 0.101 0.000 0.913 21 R CA 0.638 56.820 56.100 0.137 0.000 1.040 21 R CB 0.344 30.729 30.300 0.142 0.000 0.992 21 R HN 0.537 nan 8.270 nan 0.000 0.500 22 G N 2.346 111.208 108.800 0.103 0.000 2.324 22 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 22 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 22 G C -0.169 174.766 174.900 0.058 0.000 1.079 22 G CA 0.562 45.705 45.100 0.072 0.000 1.026 22 G HN 0.443 nan 8.290 nan 0.000 0.506 23 S N -1.177 114.559 115.700 0.060 0.000 2.607 23 S HA 0.894 5.364 4.470 -0.000 0.000 0.273 23 S C -2.859 171.753 174.600 0.021 0.000 1.148 23 S CA -1.282 56.944 58.200 0.043 0.000 0.833 23 S CB 3.251 66.485 63.200 0.057 0.000 1.130 23 S HN 0.232 nan 8.310 nan 0.000 0.470 24 P HA 0.309 nan 4.420 nan 0.000 0.269 24 P C -0.843 176.426 177.300 -0.052 0.000 1.215 24 P CA -0.097 62.984 63.100 -0.031 0.000 0.780 24 P CB 0.217 31.902 31.700 -0.024 0.000 0.898 25 A N 4.195 126.921 122.820 -0.157 0.000 2.294 25 A HA 0.507 4.827 4.320 -0.000 0.000 0.316 25 A C 0.599 178.068 177.584 -0.192 0.000 1.359 25 A CA -0.793 51.054 52.037 -0.316 0.000 0.956 25 A CB -0.755 17.782 19.000 -0.771 0.000 1.155 25 A HN 0.595 nan 8.150 nan 0.000 0.544 26 I N -0.109 120.453 120.570 -0.014 0.000 2.488 26 I HA 0.578 4.748 4.170 -0.000 0.000 0.299 26 I C 0.477 176.608 176.117 0.024 0.000 0.984 26 I CA -0.566 60.733 61.300 -0.003 0.000 1.250 26 I CB 1.163 39.174 38.000 0.019 0.000 1.389 26 I HN 0.655 nan 8.210 nan 0.000 0.488 27 N N 2.653 121.346 118.700 -0.013 0.000 2.741 27 N HA -0.145 4.595 4.740 -0.000 0.000 0.250 27 N C -1.002 174.505 175.510 -0.005 0.000 1.115 27 N CA 0.785 53.831 53.050 -0.007 0.000 0.724 27 N CB -1.065 37.429 38.487 0.011 0.000 1.090 27 N HN 0.525 nan 8.380 nan 0.000 0.558 28 V N 0.590 120.473 119.914 -0.052 0.000 2.432 28 V HA 0.643 4.763 4.120 -0.000 0.000 0.271 28 V C 1.107 177.154 176.094 -0.079 0.000 1.046 28 V CA -0.321 61.933 62.300 -0.076 0.000 0.945 28 V CB 1.021 32.722 31.823 -0.203 0.000 0.992 28 V HN 0.419 nan 8.190 nan 0.000 0.471 29 A N 5.522 128.315 122.820 -0.045 0.000 2.440 29 A HA 0.612 4.932 4.320 -0.000 0.000 0.251 29 A C -0.339 177.202 177.584 -0.072 0.000 1.089 29 A CA -0.160 51.838 52.037 -0.065 0.000 0.779 29 A CB 0.413 19.423 19.000 0.016 0.000 1.022 29 A HN 0.719 nan 8.150 nan 0.000 0.492 30 V N 3.828 123.633 119.914 -0.182 0.000 2.577 30 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 30 V C -0.975 174.923 176.094 -0.327 0.000 1.042 30 V CA -0.516 61.694 62.300 -0.149 0.000 0.872 30 V CB 1.662 33.401 31.823 -0.140 0.000 0.998 30 V HN 1.005 nan 8.190 nan 0.000 0.423 31 H N 1.936 120.936 119.070 -0.117 0.000 2.529 31 H HA 0.742 5.298 4.556 -0.000 0.000 0.348 31 H C -0.600 174.527 175.328 -0.335 0.000 1.079 31 H CA -0.542 55.346 56.048 -0.266 0.000 1.198 31 H CB 2.087 31.677 29.762 -0.286 0.000 1.521 31 H HN 0.457 nan 8.280 nan 0.000 0.514 32 V N 4.087 123.817 119.914 -0.308 0.000 2.547 32 V HA 0.449 4.569 4.120 -0.000 0.000 0.299 32 V C -0.671 175.204 176.094 -0.365 0.000 1.040 32 V CA -0.676 61.542 62.300 -0.136 0.000 0.913 32 V CB 0.897 32.819 31.823 0.165 0.000 0.992 32 V HN 0.551 nan 8.190 nan 0.000 0.449 33 F N 2.275 122.330 119.950 0.175 0.000 2.588 33 F HA 0.788 5.315 4.527 -0.000 0.000 0.314 33 F C -0.010 175.899 175.800 0.181 0.000 1.069 33 F CA -0.878 57.245 58.000 0.205 0.000 0.931 33 F CB 2.112 41.168 39.000 0.093 0.000 1.260 33 F HN 0.378 nan 8.300 nan 0.000 0.465 34 R N 1.568 122.268 120.500 0.332 0.000 2.637 34 R HA 0.460 4.800 4.340 -0.000 0.000 0.291 34 R C -1.174 175.177 176.300 0.085 0.000 0.963 34 R CA -0.831 55.220 56.100 -0.082 0.000 0.901 34 R CB 1.518 31.581 30.300 -0.394 0.000 1.160 34 R HN 0.649 nan 8.270 nan 0.000 0.457 35 K N 2.743 123.045 120.400 -0.163 0.000 2.339 35 K HA 0.375 4.695 4.320 -0.000 0.000 0.286 35 K C -0.747 175.669 176.600 -0.307 0.000 1.050 35 K CA -0.061 55.947 56.287 -0.464 0.000 0.956 35 K CB 0.915 32.995 32.500 -0.698 0.000 0.990 35 K HN 0.706 nan 8.250 nan 0.000 0.475 36 A N 3.342 126.012 122.820 -0.249 0.000 2.257 36 A HA 0.506 4.826 4.320 -0.000 0.000 0.289 36 A C 1.134 178.611 177.584 -0.178 0.000 1.095 36 A CA 0.197 52.136 52.037 -0.163 0.000 0.836 36 A CB 0.659 19.602 19.000 -0.095 0.000 1.111 36 A HN 0.929 nan 8.150 nan 0.000 0.497 37 A N 0.335 123.080 122.820 -0.126 0.000 1.948 37 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 37 A C 1.425 178.938 177.584 -0.118 0.000 1.177 37 A CA 2.273 54.243 52.037 -0.113 0.000 0.636 37 A CB -0.711 18.241 19.000 -0.078 0.000 0.815 37 A HN 0.912 nan 8.150 nan 0.000 0.449 38 D N -1.932 118.400 120.400 -0.113 0.000 2.336 38 D HA -0.043 4.597 4.640 -0.000 0.000 0.229 38 D C 0.250 176.461 176.300 -0.148 0.000 1.061 38 D CA 0.780 54.715 54.000 -0.108 0.000 0.875 38 D CB -0.420 40.331 40.800 -0.080 0.000 0.904 38 D HN 0.415 nan 8.370 nan 0.000 0.525 39 D N -0.316 119.958 120.400 -0.211 0.000 3.091 39 D HA -0.149 4.491 4.640 -0.000 0.000 0.216 39 D C -0.446 175.628 176.300 -0.378 0.000 1.129 39 D CA 1.275 55.099 54.000 -0.293 0.000 0.913 39 D CB -1.371 39.302 40.800 -0.211 0.000 1.101 39 D HN 0.558 nan 8.370 nan 0.000 0.426 40 T N -3.027 111.329 114.554 -0.330 0.000 2.948 40 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 40 T C 0.086 174.565 174.700 -0.369 0.000 1.019 40 T CA -0.716 61.200 62.100 -0.307 0.000 1.013 40 T CB 1.275 70.070 68.868 -0.121 0.000 1.117 40 T HN 0.187 nan 8.240 nan 0.000 0.533 41 W N 1.074 122.327 121.300 -0.079 0.000 2.361 41 W HA 0.433 5.093 4.660 -0.000 0.000 0.309 41 W C 0.368 176.915 176.519 0.047 0.000 1.122 41 W CA -0.723 56.585 57.345 -0.062 0.000 1.208 41 W CB 0.901 30.220 29.460 -0.235 0.000 1.246 41 W HN 0.579 nan 8.180 nan 0.000 0.490 42 E N 4.417 124.851 120.200 0.390 0.000 2.175 42 E HA 0.249 4.598 4.350 -0.000 0.000 0.278 42 E C -2.263 174.648 176.600 0.518 0.000 0.969 42 E CA -2.067 54.541 56.400 0.347 0.000 0.796 42 E CB 1.151 30.980 29.700 0.216 0.000 1.104 42 E HN -0.064 nan 8.360 nan 0.000 0.395 43 P HA -0.100 nan 4.420 nan 0.000 0.264 43 P C -0.639 176.793 177.300 0.219 0.000 1.183 43 P CA 0.564 63.818 63.100 0.256 0.000 0.763 43 P CB 0.237 32.043 31.700 0.177 0.000 0.807 44 F N 3.180 123.097 119.950 -0.055 0.000 2.577 44 F HA 0.591 5.117 4.527 -0.000 0.000 0.282 44 F C -0.060 175.725 175.800 -0.025 0.000 0.957 44 F CA 0.562 58.577 58.000 0.025 0.000 1.168 44 F CB 0.471 39.552 39.000 0.134 0.000 0.958 44 F HN 0.389 nan 8.300 nan 0.000 0.702 45 A N -0.135 122.619 122.820 -0.110 0.000 2.590 45 A HA 0.639 4.959 4.320 -0.000 0.000 0.294 45 A C -1.121 176.347 177.584 -0.193 0.000 1.046 45 A CA 0.079 51.990 52.037 -0.209 0.000 0.684 45 A CB 0.507 19.368 19.000 -0.231 0.000 1.279 45 A HN 0.590 nan 8.150 nan 0.000 0.415 46 S N -0.483 115.084 115.700 -0.222 0.000 2.615 46 S HA 0.991 5.461 4.470 -0.000 0.000 0.269 46 S C -0.192 174.250 174.600 -0.264 0.000 1.161 46 S CA -0.026 57.980 58.200 -0.324 0.000 0.817 46 S CB 1.195 64.093 63.200 -0.503 0.000 1.131 46 S HN 2.701 nan 8.310 nan 0.000 0.467 47 G N 0.281 108.903 108.800 -0.296 0.000 2.430 47 G HA2 0.541 4.500 3.960 -0.000 0.000 0.300 47 G HA3 0.541 4.500 3.960 -0.000 0.000 0.300 47 G C -2.353 172.433 174.900 -0.189 0.000 1.330 47 G CA -0.935 44.044 45.100 -0.201 0.000 0.813 47 G HN 0.687 nan 8.290 nan 0.000 0.487 48 K N 0.774 121.096 120.400 -0.130 0.000 2.259 48 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 48 K C 0.141 176.684 176.600 -0.096 0.000 0.936 48 K CA -0.600 55.624 56.287 -0.105 0.000 0.810 48 K CB 2.025 34.481 32.500 -0.072 0.000 1.143 48 K HN 0.827 nan 8.250 nan 0.000 0.427 49 T N -0.822 113.671 114.554 -0.102 0.000 2.932 49 T HA 0.034 4.384 4.350 -0.000 0.000 0.312 49 T C 0.909 175.569 174.700 -0.066 0.000 1.071 49 T CA -0.579 61.460 62.100 -0.102 0.000 1.128 49 T CB 0.675 69.467 68.868 -0.126 0.000 0.984 49 T HN 0.597 nan 8.240 nan 0.000 0.549 50 S N 1.445 117.114 115.700 -0.051 0.000 2.632 50 S HA 0.222 4.692 4.470 -0.000 0.000 0.267 50 S C 1.167 175.755 174.600 -0.019 0.000 1.193 50 S CA -0.822 57.365 58.200 -0.021 0.000 1.003 50 S CB 0.376 63.582 63.200 0.009 0.000 1.073 50 S HN 0.730 nan 8.310 nan 0.000 0.553 51 E N 0.766 120.962 120.200 -0.006 0.000 2.265 51 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 51 E C 1.905 178.503 176.600 -0.003 0.000 0.996 51 E CA 1.388 57.786 56.400 -0.003 0.000 0.832 51 E CB -0.442 29.258 29.700 0.001 0.000 0.756 51 E HN 0.763 nan 8.360 nan 0.000 0.491 52 S N -1.198 114.502 115.700 -0.000 0.000 2.605 52 S HA 0.255 4.725 4.470 -0.000 0.000 0.217 52 S C 1.437 176.024 174.600 -0.022 0.000 0.958 52 S CA 0.476 58.676 58.200 0.001 0.000 0.919 52 S CB 0.382 63.597 63.200 0.024 0.000 0.780 52 S HN 0.240 nan 8.310 nan 0.000 0.507 53 G N 0.635 109.408 108.800 -0.044 0.000 2.153 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 53 G C -0.291 174.543 174.900 -0.109 0.000 0.994 53 G CA 0.330 45.379 45.100 -0.085 0.000 0.698 53 G HN 0.631 nan 8.290 nan 0.000 0.521 54 E N -1.088 119.051 120.200 -0.102 0.000 2.221 54 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 54 E C -0.914 175.545 176.600 -0.237 0.000 0.933 54 E CA -1.110 55.169 56.400 -0.202 0.000 0.809 54 E CB 2.202 31.784 29.700 -0.198 0.000 1.190 54 E HN 0.168 nan 8.360 nan 0.000 0.406 55 L N 3.059 124.064 121.223 -0.363 0.000 2.415 55 L HA 0.290 4.630 4.340 -0.000 0.000 0.268 55 L C -1.239 175.402 176.870 -0.380 0.000 0.984 55 L CA -0.284 54.392 54.840 -0.274 0.000 0.853 55 L CB 0.620 42.564 42.059 -0.192 0.000 1.215 55 L HN 0.557 nan 8.230 nan 0.000 0.419 56 H N 3.071 122.098 119.070 -0.073 0.000 2.615 56 H HA 0.573 5.129 4.556 -0.000 0.000 0.346 56 H C 0.671 175.952 175.328 -0.079 0.000 1.200 56 H CA -0.238 55.767 56.048 -0.072 0.000 1.264 56 H CB 1.756 31.483 29.762 -0.058 0.000 1.699 56 H HN 0.754 nan 8.280 nan 0.000 0.567 57 G N 0.833 109.667 108.800 0.056 0.000 2.198 57 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 57 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 57 G C 0.906 175.769 174.900 -0.061 0.000 1.042 57 G CA 0.565 45.660 45.100 -0.009 0.000 0.791 57 G HN 0.526 nan 8.290 nan 0.000 0.502 58 L N -1.205 119.966 121.223 -0.086 0.000 2.109 58 L HA 0.230 4.570 4.340 -0.000 0.000 0.207 58 L C 1.732 178.513 176.870 -0.149 0.000 1.086 58 L CA 1.922 56.690 54.840 -0.121 0.000 0.760 58 L CB 0.048 42.037 42.059 -0.117 0.000 0.910 58 L HN 0.484 nan 8.230 nan 0.000 0.437 59 T N -2.243 112.238 114.554 -0.122 0.000 2.731 59 T HA 0.418 4.768 4.350 -0.000 0.000 0.300 59 T C -0.843 173.835 174.700 -0.037 0.000 1.283 59 T CA -0.263 61.780 62.100 -0.095 0.000 1.005 59 T CB 1.655 70.529 68.868 0.009 0.000 1.420 59 T HN 0.149 nan 8.240 nan 0.000 0.503 60 T N -0.953 113.619 114.554 0.029 0.000 2.942 60 T HA 0.478 4.828 4.350 -0.000 0.000 0.289 60 T C 1.169 175.951 174.700 0.137 0.000 1.044 60 T CA -0.247 61.887 62.100 0.057 0.000 1.023 60 T CB 1.622 70.517 68.868 0.044 0.000 1.123 60 T HN 0.789 nan 8.240 nan 0.000 0.512 61 E N 0.315 120.592 120.200 0.128 0.000 2.204 61 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 61 E C 1.641 178.345 176.600 0.174 0.000 0.989 61 E CA 0.731 57.239 56.400 0.180 0.000 0.824 61 E CB -0.093 29.691 29.700 0.139 0.000 0.756 61 E HN 0.715 nan 8.360 nan 0.000 0.477 62 E N 2.034 122.312 120.200 0.130 0.000 2.058 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 62 E C 2.003 178.696 176.600 0.154 0.000 0.997 62 E CA 1.783 58.252 56.400 0.115 0.000 0.801 62 E CB -0.022 29.727 29.700 0.081 0.000 0.746 62 E HN 0.583 nan 8.360 nan 0.000 0.450 63 E N -1.042 119.275 120.200 0.196 0.000 2.299 63 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 63 E C 0.359 177.233 176.600 0.456 0.000 0.998 63 E CA -0.140 56.421 56.400 0.268 0.000 0.851 63 E CB -0.152 29.662 29.700 0.191 0.000 0.795 63 E HN 0.078 nan 8.360 nan 0.000 0.492 64 F N 3.671 123.762 119.950 0.235 0.000 2.606 64 F HA 0.180 4.707 4.527 -0.000 0.000 0.347 64 F C -0.007 175.871 175.800 0.130 0.000 1.207 64 F CA -1.184 56.931 58.000 0.192 0.000 1.306 64 F CB -0.139 38.906 39.000 0.075 0.000 1.657 64 F HN -0.142 nan 8.300 nan 0.000 0.606 65 V N 0.196 120.123 119.914 0.021 0.000 3.214 65 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 65 V C 0.479 176.471 176.094 -0.170 0.000 1.078 65 V CA -1.121 61.144 62.300 -0.057 0.000 1.077 65 V CB 0.628 32.458 31.823 0.012 0.000 1.121 65 V HN 0.419 nan 8.190 nan 0.000 0.468 66 E N 0.899 121.025 120.200 -0.122 0.000 2.442 66 E HA 0.460 4.810 4.350 -0.000 0.000 0.262 66 E C 0.329 176.850 176.600 -0.132 0.000 1.004 66 E CA 1.034 57.365 56.400 -0.115 0.000 0.928 66 E CB 0.518 30.182 29.700 -0.059 0.000 0.937 66 E HN 1.214 nan 8.360 nan 0.000 0.446 67 G N 1.591 110.303 108.800 -0.146 0.000 2.320 67 G HA2 0.214 4.174 3.960 -0.000 0.000 0.297 67 G HA3 0.214 4.174 3.960 -0.000 0.000 0.297 67 G C -1.336 173.366 174.900 -0.330 0.000 1.344 67 G CA -1.082 43.840 45.100 -0.297 0.000 0.851 67 G HN 0.389 nan 8.290 nan 0.000 0.567 68 I N 0.801 121.130 120.570 -0.402 0.000 2.331 68 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 68 I C -0.774 175.114 176.117 -0.382 0.000 0.998 68 I CA -0.555 60.582 61.300 -0.272 0.000 1.267 68 I CB 1.046 38.966 38.000 -0.134 0.000 1.386 68 I HN 0.397 nan 8.210 nan 0.000 0.476 69 Y N 4.981 125.069 120.300 -0.353 0.000 2.485 69 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 69 Y C -0.081 175.630 175.900 -0.314 0.000 0.998 69 Y CA -0.862 57.018 58.100 -0.366 0.000 1.059 69 Y CB 1.958 39.986 38.460 -0.720 0.000 1.234 69 Y HN 0.390 nan 8.280 nan 0.000 0.461 70 K N 1.691 122.053 120.400 -0.063 0.000 2.345 70 K HA 0.735 5.055 4.320 -0.000 0.000 0.255 70 K C -2.074 174.573 176.600 0.078 0.000 0.934 70 K CA -0.610 55.565 56.287 -0.187 0.000 0.801 70 K CB 1.397 33.362 32.500 -0.892 0.000 1.137 70 K HN 0.519 nan 8.250 nan 0.000 0.424 71 V N 4.031 124.031 119.914 0.144 0.000 2.357 71 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 71 V C -0.582 175.577 176.094 0.109 0.000 1.018 71 V CA -0.664 61.727 62.300 0.151 0.000 0.841 71 V CB 1.226 33.160 31.823 0.186 0.000 0.991 71 V HN 0.833 nan 8.190 nan 0.000 0.437 72 E N 5.192 125.467 120.200 0.125 0.000 2.133 72 E HA 0.580 4.930 4.350 -0.000 0.000 0.274 72 E C -1.217 175.427 176.600 0.073 0.000 0.930 72 E CA -0.593 55.871 56.400 0.106 0.000 0.770 72 E CB 1.311 31.081 29.700 0.115 0.000 1.104 72 E HN 0.651 nan 8.360 nan 0.000 0.403 73 I N 3.779 124.370 120.570 0.035 0.000 2.362 73 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 73 I C -0.230 175.901 176.117 0.025 0.000 0.994 73 I CA -0.749 60.543 61.300 -0.012 0.000 1.158 73 I CB 1.464 39.407 38.000 -0.096 0.000 1.315 73 I HN 0.508 nan 8.210 nan 0.000 0.451 74 D N 4.748 125.171 120.400 0.038 0.000 2.600 74 D HA -0.003 4.637 4.640 -0.000 0.000 0.226 74 D C 1.501 177.837 176.300 0.060 0.000 1.119 74 D CA -0.046 53.996 54.000 0.071 0.000 1.051 74 D CB 0.495 41.342 40.800 0.078 0.000 1.106 74 D HN 0.671 nan 8.370 nan 0.000 0.491 75 T N -0.318 114.280 114.554 0.073 0.000 2.867 75 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 75 T C 1.794 176.636 174.700 0.236 0.000 1.057 75 T CA 0.829 62.991 62.100 0.102 0.000 1.136 75 T CB -0.034 68.935 68.868 0.167 0.000 0.874 75 T HN 0.276 nan 8.240 nan 0.000 0.466 76 K N 1.086 121.623 120.400 0.229 0.000 2.057 76 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 76 K C 2.545 179.256 176.600 0.184 0.000 1.049 76 K CA 1.415 57.844 56.287 0.236 0.000 0.931 76 K CB -0.301 32.292 32.500 0.154 0.000 0.714 76 K HN 0.327 nan 8.250 nan 0.000 0.440 77 S N 0.032 115.807 115.700 0.125 0.000 2.382 77 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 77 S C 1.561 176.193 174.600 0.053 0.000 1.027 77 S CA 1.202 59.451 58.200 0.081 0.000 0.991 77 S CB -0.475 62.763 63.200 0.064 0.000 0.823 77 S HN 0.422 nan 8.310 nan 0.000 0.469 78 Y N 0.910 121.148 120.300 -0.102 0.000 2.128 78 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 78 Y C 1.845 177.592 175.900 -0.255 0.000 1.154 78 Y CA 1.431 59.377 58.100 -0.257 0.000 1.149 78 Y CB -0.553 37.630 38.460 -0.462 0.000 0.976 78 Y HN 0.294 nan 8.280 nan 0.000 0.505 79 W N 0.470 121.786 121.300 0.027 0.000 2.418 79 W HA -0.067 4.593 4.660 -0.000 0.000 0.292 79 W C 2.439 178.914 176.519 -0.074 0.000 1.213 79 W CA 1.069 58.383 57.345 -0.051 0.000 1.283 79 W CB -0.219 29.280 29.460 0.064 0.000 1.119 79 W HN -0.128 nan 8.180 nan 0.000 0.542 80 K N 0.260 120.761 120.400 0.168 0.000 2.097 80 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 80 K C 2.198 178.813 176.600 0.024 0.000 1.049 80 K CA 1.433 57.774 56.287 0.091 0.000 0.933 80 K CB -0.452 32.092 32.500 0.073 0.000 0.717 80 K HN 0.104 nan 8.250 nan 0.000 0.442 81 A N 0.675 123.472 122.820 -0.039 0.000 2.067 81 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 81 A C 1.748 179.278 177.584 -0.090 0.000 1.158 81 A CA 1.063 53.054 52.037 -0.076 0.000 0.661 81 A CB -0.292 18.636 19.000 -0.121 0.000 0.801 81 A HN 0.192 nan 8.150 nan 0.000 0.452 82 L N -1.253 119.911 121.223 -0.098 0.000 2.592 82 L HA 0.228 4.568 4.340 -0.000 0.000 0.227 82 L C 1.503 178.394 176.870 0.035 0.000 1.127 82 L CA 0.456 55.268 54.840 -0.047 0.000 0.884 82 L CB -0.056 41.969 42.059 -0.057 0.000 1.065 82 L HN 0.537 nan 8.230 nan 0.000 0.457 83 G N 1.173 109.998 108.800 0.042 0.000 2.147 83 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 83 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 83 G C -0.005 174.939 174.900 0.073 0.000 1.005 83 G CA -0.050 45.080 45.100 0.050 0.000 0.713 83 G HN 0.311 nan 8.290 nan 0.000 0.515 84 I N 0.731 121.370 120.570 0.115 0.000 2.433 84 I HA 0.460 4.629 4.170 -0.000 0.000 0.292 84 I C 0.484 176.659 176.117 0.096 0.000 1.001 84 I CA -0.738 60.628 61.300 0.110 0.000 1.119 84 I CB 2.126 40.223 38.000 0.161 0.000 1.289 84 I HN 0.082 nan 8.210 nan 0.000 0.438 85 S N 7.952 123.680 115.700 0.046 0.000 2.400 85 S HA 0.415 4.885 4.470 -0.000 0.000 0.295 85 S C -2.074 172.481 174.600 -0.076 0.000 1.113 85 S CA -1.191 57.021 58.200 0.021 0.000 1.064 85 S CB 0.100 63.322 63.200 0.036 0.000 0.990 85 S HN 0.375 nan 8.310 nan 0.000 0.502 86 P HA 0.294 nan 4.420 nan 0.000 0.283 86 P C 0.387 177.462 177.300 -0.373 0.000 1.278 86 P CA -0.728 62.193 63.100 -0.299 0.000 0.834 86 P CB 0.700 32.370 31.700 -0.049 0.000 1.150 87 F N 0.511 119.993 119.950 -0.781 0.000 2.179 87 F HA 0.052 4.579 4.527 0.000 0.000 0.292 87 F C 0.982 176.521 175.800 -0.435 0.000 1.089 87 F CA 0.954 58.503 58.000 -0.752 0.000 1.295 87 F CB -0.662 37.720 39.000 -1.029 0.000 1.041 87 F HN 0.299 nan 8.300 nan 0.000 0.487 88 H N 0.357 119.378 119.070 -0.082 0.000 2.551 88 H HA 0.150 4.706 4.556 -0.000 0.000 0.358 88 H C 1.196 176.468 175.328 -0.093 0.000 1.151 88 H CA -0.150 55.840 56.048 -0.096 0.000 1.374 88 H CB 0.721 30.574 29.762 0.152 0.000 1.473 88 H HN 0.052 nan 8.280 nan 0.000 0.574 89 E N 1.380 121.572 120.200 -0.014 0.000 2.107 89 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 89 E C 0.426 177.133 176.600 0.178 0.000 0.982 89 E CA 1.105 57.534 56.400 0.047 0.000 0.809 89 E CB 0.191 29.919 29.700 0.046 0.000 0.756 89 E HN 0.742 nan 8.360 nan 0.000 0.459 90 H N -3.039 116.073 119.070 0.070 0.000 2.887 90 H HA 0.620 5.176 4.556 -0.000 0.000 0.290 90 H C -1.418 173.852 175.328 -0.096 0.000 1.429 90 H CA -0.806 55.245 56.048 0.005 0.000 1.137 90 H CB 0.757 30.512 29.762 -0.010 0.000 1.824 90 H HN -0.072 nan 8.280 nan 0.000 0.520 91 A N 1.153 123.888 122.820 -0.142 0.000 2.303 91 A HA 0.572 4.892 4.320 -0.000 0.000 0.320 91 A C -0.896 176.626 177.584 -0.102 0.000 1.192 91 A CA -0.667 51.066 52.037 -0.506 0.000 0.821 91 A CB 0.885 19.293 19.000 -0.987 0.000 1.188 91 A HN 0.585 nan 8.150 nan 0.000 0.492 92 E N 0.769 120.965 120.200 -0.006 0.000 2.212 92 E HA 0.592 4.942 4.350 -0.000 0.000 0.268 92 E C -1.152 175.507 176.600 0.097 0.000 0.902 92 E CA -0.716 55.738 56.400 0.091 0.000 0.779 92 E CB 2.340 32.108 29.700 0.114 0.000 1.172 92 E HN 0.257 nan 8.360 nan 0.000 0.409 93 V N 2.743 122.728 119.914 0.118 0.000 2.443 93 V HA 0.411 4.531 4.120 -0.000 0.000 0.293 93 V C -0.865 175.395 176.094 0.277 0.000 1.021 93 V CA -0.835 61.579 62.300 0.191 0.000 0.848 93 V CB 1.586 33.511 31.823 0.171 0.000 0.998 93 V HN 0.491 nan 8.190 nan 0.000 0.424 94 V N 6.575 126.657 119.914 0.280 0.000 2.487 94 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 94 V C -0.583 175.740 176.094 0.382 0.000 1.028 94 V CA -0.543 61.910 62.300 0.255 0.000 0.860 94 V CB 1.365 33.295 31.823 0.178 0.000 0.991 94 V HN 0.831 nan 8.190 nan 0.000 0.427 95 F N 1.020 121.076 119.950 0.177 0.000 2.693 95 F HA 0.745 5.272 4.527 0.000 0.000 0.309 95 F C -0.502 175.405 175.800 0.177 0.000 1.129 95 F CA -0.880 57.219 58.000 0.165 0.000 0.948 95 F CB 1.362 40.460 39.000 0.163 0.000 1.315 95 F HN 0.236 nan 8.300 nan 0.000 0.447 96 T N 2.161 116.857 114.554 0.237 0.000 2.806 96 T HA 0.683 5.032 4.350 -0.000 0.000 0.290 96 T C -0.121 174.732 174.700 0.255 0.000 0.966 96 T CA -0.148 62.025 62.100 0.122 0.000 1.060 96 T CB 1.103 70.031 68.868 0.100 0.000 0.927 96 T HN 0.902 nan 8.240 nan 0.000 0.485 97 A N 4.006 126.884 122.820 0.097 0.000 2.276 97 A HA 0.653 4.973 4.320 -0.000 0.000 0.300 97 A C 0.027 177.635 177.584 0.040 0.000 1.235 97 A CA -0.651 51.393 52.037 0.011 0.000 0.867 97 A CB 0.060 18.747 19.000 -0.521 0.000 1.137 97 A HN 0.686 nan 8.150 nan 0.000 0.527 98 N N 1.938 120.745 118.700 0.178 0.000 2.607 98 N HA 0.279 5.019 4.740 -0.000 0.000 0.271 98 N C -1.140 174.457 175.510 0.145 0.000 1.142 98 N CA -0.479 52.640 53.050 0.115 0.000 0.810 98 N CB 1.362 39.910 38.487 0.102 0.000 1.306 98 N HN 0.827 nan 8.380 nan 0.000 0.536 104 R N 0.837 121.363 120.500 0.045 0.000 2.445 104 R HA 0.507 4.847 4.340 -0.000 0.000 0.308 104 R C -1.659 174.628 176.300 -0.022 0.000 0.961 104 R CA -0.555 55.593 56.100 0.081 0.000 0.862 104 R CB 1.511 31.828 30.300 0.028 0.000 1.144 104 R HN 0.038 nan 8.270 nan 0.000 0.447 105 Y N 0.566 120.861 120.300 -0.008 0.000 2.328 105 Y HA 0.304 4.854 4.550 -0.000 0.000 0.336 105 Y C 0.055 175.889 175.900 -0.110 0.000 0.960 105 Y CA -0.601 57.465 58.100 -0.056 0.000 1.134 105 Y CB 2.388 40.827 38.460 -0.036 0.000 1.166 105 Y HN 0.437 nan 8.280 nan 0.000 0.464 106 T N 5.452 120.005 114.554 -0.003 0.000 2.758 106 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 106 T C -0.437 174.220 174.700 -0.073 0.000 0.981 106 T CA -0.492 61.582 62.100 -0.044 0.000 0.965 106 T CB 0.336 69.175 68.868 -0.047 0.000 0.927 106 T HN 0.235 nan 8.240 nan 0.000 0.448 107 I N 3.550 124.065 120.570 -0.092 0.000 2.312 107 I HA 0.551 4.721 4.170 -0.000 0.000 0.290 107 I C 0.428 176.499 176.117 -0.077 0.000 1.008 107 I CA -1.009 60.229 61.300 -0.103 0.000 1.226 107 I CB 0.443 38.376 38.000 -0.111 0.000 1.371 107 I HN 0.641 nan 8.210 nan 0.000 0.468 108 A N 5.579 128.364 122.820 -0.058 0.000 2.337 108 A HA 0.942 5.262 4.320 -0.000 0.000 0.329 108 A C -0.408 177.162 177.584 -0.023 0.000 1.146 108 A CA -0.510 51.500 52.037 -0.046 0.000 0.800 108 A CB 1.489 20.468 19.000 -0.036 0.000 1.220 108 A HN 0.794 nan 8.150 nan 0.000 0.472 109 A N 1.275 124.078 122.820 -0.028 0.000 2.393 109 A HA 0.679 4.999 4.320 -0.000 0.000 0.306 109 A C -1.400 176.191 177.584 0.011 0.000 1.050 109 A CA -0.413 51.627 52.037 0.004 0.000 0.724 109 A CB 1.225 20.200 19.000 -0.043 0.000 1.248 109 A HN 1.520 nan 8.150 nan 0.000 0.424 110 L N 3.065 124.332 121.223 0.073 0.000 2.325 110 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 110 L C -1.255 175.719 176.870 0.173 0.000 1.004 110 L CA -0.267 54.627 54.840 0.090 0.000 0.823 110 L CB 1.010 43.120 42.059 0.085 0.000 1.236 110 L HN 0.620 nan 8.230 nan 0.000 0.415 111 L N 4.318 125.661 121.223 0.200 0.000 2.329 111 L HA 0.699 5.039 4.340 -0.000 0.000 0.279 111 L C -0.069 177.139 176.870 0.563 0.000 1.014 111 L CA -0.376 54.693 54.840 0.381 0.000 0.814 111 L CB 1.743 43.992 42.059 0.316 0.000 1.257 111 L HN 0.615 nan 8.230 nan 0.000 0.424 112 S N 1.850 117.844 115.700 0.490 0.000 2.632 112 S HA 0.455 4.925 4.470 -0.000 0.000 0.289 112 S C -2.044 172.463 174.600 -0.156 0.000 1.115 112 S CA -0.990 57.339 58.200 0.215 0.000 0.889 112 S CB 2.402 65.673 63.200 0.119 0.000 1.116 112 S HN 0.356 nan 8.310 nan 0.000 0.486 113 P HA -0.077 nan 4.420 nan 0.000 0.216 113 P C 0.088 177.180 177.300 -0.347 0.000 1.150 113 P CA 1.477 64.041 63.100 -0.893 0.000 0.843 113 P CB 0.047 31.365 31.700 -0.636 0.000 0.787 114 Y N -2.103 118.113 120.300 -0.140 0.000 2.584 114 Y HA 0.453 5.003 4.550 -0.000 0.000 0.254 114 Y C 0.684 176.606 175.900 0.037 0.000 1.177 114 Y CA -0.075 57.969 58.100 -0.093 0.000 1.216 114 Y CB 0.583 38.917 38.460 -0.210 0.000 1.172 114 Y HN -0.173 nan 8.280 nan 0.000 0.529 115 S N 0.027 115.909 115.700 0.303 0.000 2.537 115 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 115 S C -1.761 173.030 174.600 0.319 0.000 1.148 115 S CA -0.536 57.819 58.200 0.258 0.000 0.868 115 S CB 0.808 64.075 63.200 0.112 0.000 1.115 115 S HN 0.196 nan 8.310 nan 0.000 0.461 116 Y N -0.148 120.220 120.300 0.113 0.000 2.597 116 Y HA 0.866 5.416 4.550 -0.000 0.000 0.340 116 Y C -0.857 175.060 175.900 0.029 0.000 1.097 116 Y CA -0.920 57.219 58.100 0.065 0.000 1.037 116 Y CB 1.080 39.556 38.460 0.026 0.000 1.305 116 Y HN 0.437 nan 8.280 nan 0.000 0.463 117 S N 0.973 116.806 115.700 0.222 0.000 2.542 117 S HA 0.752 5.222 4.470 -0.000 0.000 0.293 117 S C -1.129 173.578 174.600 0.179 0.000 1.089 117 S CA -0.748 57.523 58.200 0.118 0.000 0.961 117 S CB 1.929 65.169 63.200 0.066 0.000 1.062 117 S HN 0.862 nan 8.310 nan 0.000 0.483 118 T N 0.955 115.587 114.554 0.131 0.000 2.933 118 T HA 0.709 5.059 4.350 -0.000 0.000 0.305 118 T C -1.116 173.614 174.700 0.049 0.000 1.092 118 T CA -0.276 61.885 62.100 0.101 0.000 1.008 118 T CB 1.862 70.813 68.868 0.137 0.000 1.102 118 T HN 0.565 nan 8.240 nan 0.000 0.469 119 T N 1.686 116.250 114.554 0.018 0.000 2.896 119 T HA 0.789 5.139 4.350 -0.000 0.000 0.297 119 T C -1.424 173.255 174.700 -0.035 0.000 1.108 119 T CA -0.318 61.780 62.100 -0.004 0.000 1.004 119 T CB 1.358 70.224 68.868 -0.004 0.000 1.159 119 T HN 0.960 nan 8.240 nan 0.000 0.499 120 A N 2.332 125.122 122.820 -0.049 0.000 2.318 120 A HA 0.745 5.065 4.320 -0.000 0.000 0.324 120 A C -0.934 176.605 177.584 -0.076 0.000 1.170 120 A CA -0.521 51.466 52.037 -0.084 0.000 0.810 120 A CB 1.091 20.028 19.000 -0.106 0.000 1.198 120 A HN 0.697 nan 8.150 nan 0.000 0.484 121 V N 3.400 123.263 119.914 -0.085 0.000 2.357 121 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 121 V C -0.478 175.535 176.094 -0.136 0.000 1.018 121 V CA -0.447 61.802 62.300 -0.086 0.000 0.841 121 V CB 1.298 33.084 31.823 -0.060 0.000 0.991 121 V HN 0.613 nan 8.190 nan 0.000 0.437 122 V N 4.983 124.792 119.914 -0.175 0.000 2.350 122 V HA 0.698 4.818 4.120 -0.000 0.000 0.285 122 V C 0.309 176.282 176.094 -0.200 0.000 1.014 122 V CA -0.173 61.947 62.300 -0.301 0.000 0.831 122 V CB 1.528 33.104 31.823 -0.412 0.000 1.000 122 V HN 1.032 nan 8.190 nan 0.000 0.433 123 T N 0.000 114.454 114.554 -0.167 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 123 T CA 0.000 62.044 62.100 -0.094 0.000 1.349 123 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658