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 2e1n_1_A DATA FIRST_RESID 23 DATA SEQUENCE MDFEDIYRFF QDPPPHYLSK ELAVCYVLAV LRHEDSYGTE LIQHLETHWP DATA SEQUENCE NYRLSDTVLY TALKFLEDEQ IISGYWKKVE GRGRPRRMYQ LAQANDDRSR DATA SEQUENCE DLAQLWERYL 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.220 176.300 -0.133 0.000 1.140 23 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 23 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 24 D N 1.919 122.239 120.400 -0.134 0.000 2.685 24 D HA 0.293 4.936 4.640 0.006 0.000 0.236 24 D C -0.419 175.819 176.300 -0.104 0.000 1.233 24 D CA -0.696 53.166 54.000 -0.229 0.000 0.760 24 D CB 0.396 41.124 40.800 -0.120 0.000 1.410 24 D HN 0.432 nan 8.370 nan 0.000 0.439 25 F N 0.194 120.199 119.950 0.091 0.000 2.126 25 F HA -0.124 4.406 4.527 0.005 0.000 0.299 25 F C 2.521 178.413 175.800 0.154 0.000 1.096 25 F CA 1.528 59.620 58.000 0.155 0.000 1.255 25 F CB -0.104 38.947 39.000 0.086 0.000 0.997 25 F HN 0.655 nan 8.300 nan 0.000 0.479 26 E N 1.067 121.390 120.200 0.205 0.000 2.070 26 E HA -0.356 3.997 4.350 0.006 0.000 0.197 26 E C 1.924 178.644 176.600 0.202 0.000 1.004 26 E CA 1.886 58.363 56.400 0.129 0.000 0.805 26 E CB -0.450 29.290 29.700 0.067 0.000 0.744 26 E HN 0.394 nan 8.360 nan 0.000 0.451 27 D N 0.450 120.952 120.400 0.170 0.000 2.182 27 D HA -0.174 4.469 4.640 0.006 0.000 0.201 27 D C 1.973 178.425 176.300 0.254 0.000 0.986 27 D CA 1.258 55.357 54.000 0.165 0.000 0.847 27 D CB -0.232 40.621 40.800 0.088 0.000 0.942 27 D HN 0.455 nan 8.370 nan 0.000 0.467 28 I N -0.687 120.094 120.570 0.352 0.000 2.133 28 I HA -0.272 3.901 4.170 0.006 0.000 0.238 28 I C 1.924 178.411 176.117 0.618 0.000 1.074 28 I CA 0.917 62.487 61.300 0.451 0.000 1.342 28 I CB -0.375 37.900 38.000 0.458 0.000 1.053 28 I HN 0.003 nan 8.210 nan 0.000 0.404 29 Y N 0.637 121.136 120.300 0.332 0.000 2.373 29 Y HA -0.133 4.421 4.550 0.006 0.000 0.293 29 Y C 2.491 178.559 175.900 0.280 0.000 1.129 29 Y CA 0.621 58.910 58.100 0.315 0.000 1.226 29 Y CB -1.015 37.538 38.460 0.156 0.000 1.000 29 Y HN 0.110 nan 8.280 nan 0.000 0.549 30 R N 0.367 121.091 120.500 0.373 0.000 2.162 30 R HA -0.323 4.020 4.340 0.006 0.000 0.245 30 R C 2.142 178.549 176.300 0.178 0.000 1.129 30 R CA 2.546 58.781 56.100 0.225 0.000 0.940 30 R CB -1.169 29.246 30.300 0.191 0.000 0.875 30 R HN 0.323 nan 8.270 nan 0.000 0.437 31 F N 0.045 120.029 119.950 0.057 0.000 2.171 31 F HA -0.119 4.411 4.527 0.005 0.000 0.300 31 F C 1.495 177.166 175.800 -0.215 0.000 1.090 31 F CA 1.554 59.470 58.000 -0.140 0.000 1.293 31 F CB -0.163 38.666 39.000 -0.285 0.000 1.013 31 F HN 0.060 nan 8.300 nan 0.000 0.486 32 F N -0.043 119.989 119.950 0.136 0.000 2.335 32 F HA -0.030 4.501 4.527 0.006 0.000 0.296 32 F C 2.391 178.169 175.800 -0.037 0.000 1.091 32 F CA 0.816 58.840 58.000 0.040 0.000 1.399 32 F CB -0.611 38.438 39.000 0.082 0.000 1.067 32 F HN -0.099 nan 8.300 nan 0.000 0.520 33 Q N -0.401 119.508 119.800 0.181 0.000 2.096 33 Q HA -0.108 4.235 4.340 0.006 0.000 0.197 33 Q C 0.214 176.210 176.000 -0.006 0.000 0.964 33 Q CA 1.285 57.144 55.803 0.093 0.000 0.838 33 Q CB 0.144 28.952 28.738 0.116 0.000 0.906 33 Q HN 0.131 nan 8.270 nan 0.000 0.444 34 D N 0.049 120.414 120.400 -0.058 0.000 2.656 34 D HA 0.153 4.797 4.640 0.006 0.000 0.303 34 D C -2.629 173.532 176.300 -0.232 0.000 1.199 34 D CA -2.051 51.880 54.000 -0.116 0.000 0.797 34 D CB 0.652 41.415 40.800 -0.061 0.000 1.170 34 D HN -0.061 nan 8.370 nan 0.000 0.509 35 P HA 0.288 nan 4.420 nan 0.000 0.272 35 P C -2.538 174.508 177.300 -0.423 0.000 1.230 35 P CA -1.133 61.563 63.100 -0.675 0.000 0.788 35 P CB 0.145 31.271 31.700 -0.958 0.000 0.949 36 P HA 0.280 nan 4.420 nan 0.000 0.274 36 P C -2.153 174.960 177.300 -0.313 0.000 1.237 36 P CA -1.382 61.567 63.100 -0.252 0.000 0.793 36 P CB -1.043 30.561 31.700 -0.161 0.000 0.977 37 P HA 0.229 nan 4.420 nan 0.000 0.276 37 P C -0.870 176.246 177.300 -0.307 0.000 1.261 37 P CA -0.114 62.811 63.100 -0.292 0.000 0.800 37 P CB 0.578 32.132 31.700 -0.245 0.000 1.066 38 H N -1.328 117.635 119.070 -0.178 0.000 2.472 38 H HA 0.360 4.920 4.556 0.006 0.000 0.338 38 H C -0.470 174.874 175.328 0.026 0.000 1.133 38 H CA -0.150 55.897 56.048 -0.001 0.000 1.216 38 H CB 0.499 30.318 29.762 0.096 0.000 1.497 38 H HN 0.299 nan 8.280 nan 0.000 0.500 39 Y N 1.914 122.347 120.300 0.222 0.000 2.359 39 Y HA 0.061 4.614 4.550 0.005 0.000 0.330 39 Y C 0.393 176.398 175.900 0.175 0.000 1.143 39 Y CA -0.220 57.980 58.100 0.167 0.000 1.318 39 Y CB 0.475 38.992 38.460 0.096 0.000 1.234 39 Y HN 0.317 nan 8.280 nan 0.000 0.522 40 L N 3.626 125.000 121.223 0.252 0.000 2.456 40 L HA 0.105 4.448 4.340 0.006 0.000 0.272 40 L C 0.726 177.644 176.870 0.081 0.000 1.189 40 L CA -0.334 54.573 54.840 0.111 0.000 0.846 40 L CB 0.405 42.449 42.059 -0.025 0.000 1.111 40 L HN 0.736 nan 8.230 nan 0.000 0.475 41 S N 2.049 117.758 115.700 0.015 0.000 2.608 41 S HA 0.112 4.586 4.470 0.006 0.000 0.261 41 S C 0.975 175.536 174.600 -0.064 0.000 1.314 41 S CA -0.543 57.646 58.200 -0.018 0.000 0.992 41 S CB 1.052 64.227 63.200 -0.041 0.000 0.935 41 S HN 0.763 nan 8.310 nan 0.000 0.564 42 K N 0.468 120.823 120.400 -0.075 0.000 2.103 42 K HA -0.185 4.138 4.320 0.006 0.000 0.207 42 K C 1.394 177.892 176.600 -0.170 0.000 1.048 42 K CA 1.804 58.023 56.287 -0.115 0.000 0.930 42 K CB -0.430 31.997 32.500 -0.122 0.000 0.716 42 K HN 0.630 nan 8.250 nan 0.000 0.444 43 E N 1.070 121.167 120.200 -0.172 0.000 2.047 43 E HA -0.108 4.246 4.350 0.006 0.000 0.191 43 E C 1.935 178.425 176.600 -0.182 0.000 0.987 43 E CA 0.824 57.108 56.400 -0.193 0.000 0.799 43 E CB -0.169 29.434 29.700 -0.162 0.000 0.752 43 E HN 0.086 nan 8.360 nan 0.000 0.449 44 L N 0.572 121.681 121.223 -0.191 0.000 2.046 44 L HA -0.092 4.252 4.340 0.006 0.000 0.208 44 L C 2.176 178.896 176.870 -0.251 0.000 1.077 44 L CA 1.860 56.569 54.840 -0.218 0.000 0.747 44 L CB -1.258 40.642 42.059 -0.265 0.000 0.896 44 L HN 0.142 nan 8.230 nan 0.000 0.432 45 A N -1.167 121.531 122.820 -0.204 0.000 1.902 45 A HA -0.165 4.158 4.320 0.006 0.000 0.217 45 A C 2.422 179.883 177.584 -0.206 0.000 1.181 45 A CA 1.868 53.798 52.037 -0.180 0.000 0.623 45 A CB -0.892 18.045 19.000 -0.104 0.000 0.818 45 A HN 0.220 nan 8.150 nan 0.000 0.443 46 V N -0.779 119.023 119.914 -0.188 0.000 2.287 46 V HA -0.348 3.775 4.120 0.006 0.000 0.248 46 V C 2.662 178.641 176.094 -0.192 0.000 1.053 46 V CA 2.231 64.438 62.300 -0.155 0.000 1.027 46 V CB -1.013 30.744 31.823 -0.112 0.000 0.646 46 V HN 0.729 nan 8.190 nan 0.000 0.447 47 C N -1.145 118.038 119.300 -0.196 0.000 2.457 47 C HA -0.111 4.352 4.460 0.006 0.000 0.278 47 C C 2.616 177.372 174.990 -0.389 0.000 1.309 47 C CA 0.773 59.687 59.018 -0.174 0.000 1.735 47 C CB -1.057 26.660 27.740 -0.038 0.000 1.992 47 C HN 0.714 nan 8.230 nan 0.000 0.493 48 Y N 2.019 121.794 120.300 -0.874 0.000 2.097 48 Y HA -0.192 4.361 4.550 0.005 0.000 0.282 48 Y C 2.312 177.762 175.900 -0.750 0.000 1.152 48 Y CA 1.757 58.990 58.100 -1.446 0.000 1.136 48 Y CB -0.842 36.570 38.460 -1.748 0.000 0.975 48 Y HN 0.120 nan 8.280 nan 0.000 0.498 49 V N 0.820 120.220 119.914 -0.857 0.000 2.332 49 V HA -0.339 3.785 4.120 0.006 0.000 0.248 49 V C 2.617 178.398 176.094 -0.521 0.000 1.055 49 V CA 2.141 63.995 62.300 -0.743 0.000 1.038 49 V CB -0.839 30.717 31.823 -0.445 0.000 0.651 49 V HN 0.483 nan 8.190 nan 0.000 0.450 50 L N -0.100 120.897 121.223 -0.377 0.000 2.046 50 L HA -0.161 4.183 4.340 0.006 0.000 0.208 50 L C 2.759 179.479 176.870 -0.250 0.000 1.077 50 L CA 1.510 56.197 54.840 -0.255 0.000 0.747 50 L CB -0.863 41.095 42.059 -0.168 0.000 0.896 50 L HN 0.371 nan 8.230 nan 0.000 0.432 51 A N -0.198 122.457 122.820 -0.276 0.000 1.917 51 A HA -0.178 4.145 4.320 0.006 0.000 0.219 51 A C 2.336 179.843 177.584 -0.130 0.000 1.182 51 A CA 2.062 54.011 52.037 -0.146 0.000 0.633 51 A CB -0.844 18.139 19.000 -0.029 0.000 0.819 51 A HN 0.213 nan 8.150 nan 0.000 0.448 52 V N -0.020 119.719 119.914 -0.290 0.000 2.270 52 V HA -0.219 3.905 4.120 0.006 0.000 0.245 52 V C 2.490 178.486 176.094 -0.164 0.000 1.043 52 V CA 1.892 64.054 62.300 -0.230 0.000 1.014 52 V CB -0.720 30.793 31.823 -0.517 0.000 0.645 52 V HN 0.575 nan 8.190 nan 0.000 0.447 53 L N -0.577 120.520 121.223 -0.211 0.000 2.275 53 L HA -0.096 4.247 4.340 0.006 0.000 0.215 53 L C 2.624 179.429 176.870 -0.108 0.000 1.119 53 L CA 1.104 55.866 54.840 -0.129 0.000 0.790 53 L CB -0.567 41.418 42.059 -0.123 0.000 0.919 53 L HN 0.252 nan 8.230 nan 0.000 0.443 54 R N -0.929 119.461 120.500 -0.183 0.000 2.189 54 R HA -0.113 4.230 4.340 0.006 0.000 0.223 54 R C 1.731 177.888 176.300 -0.238 0.000 1.092 54 R CA 1.072 57.028 56.100 -0.239 0.000 0.989 54 R CB -0.145 29.952 30.300 -0.338 0.000 0.876 54 R HN 0.530 nan 8.270 nan 0.000 0.457 55 H N -0.969 118.104 119.070 0.005 0.000 2.557 55 H HA 0.118 4.678 4.556 0.007 0.000 0.281 55 H C -0.096 175.244 175.328 0.021 0.000 0.990 55 H CA 0.285 56.351 56.048 0.029 0.000 1.278 55 H CB 0.647 30.446 29.762 0.061 0.000 1.451 55 H HN 0.199 nan 8.280 nan 0.000 0.516 56 E N 0.238 120.502 120.200 0.107 0.000 2.388 56 E HA 0.162 4.516 4.350 0.006 0.000 0.280 56 E C -1.745 174.879 176.600 0.039 0.000 1.019 56 E CA -0.960 55.482 56.400 0.071 0.000 0.806 56 E CB 1.381 31.123 29.700 0.070 0.000 1.246 56 E HN -0.115 nan 8.360 nan 0.000 0.443 57 D N 0.873 121.318 120.400 0.075 0.000 2.382 57 D HA 0.374 5.018 4.640 0.006 0.000 0.240 57 D C -0.453 175.892 176.300 0.076 0.000 1.146 57 D CA 0.315 54.375 54.000 0.099 0.000 0.897 57 D CB 1.541 42.459 40.800 0.196 0.000 1.197 57 D HN 0.366 nan 8.370 nan 0.000 0.432 58 S N -0.042 115.698 115.700 0.066 0.000 2.776 58 S HA 0.757 5.230 4.470 0.006 0.000 0.292 58 S C -1.828 172.885 174.600 0.187 0.000 1.187 58 S CA -0.762 57.474 58.200 0.060 0.000 0.834 58 S CB 0.684 63.805 63.200 -0.131 0.000 1.199 58 S HN 0.437 nan 8.310 nan 0.000 0.514 59 Y N -1.910 118.399 120.300 0.015 0.000 2.625 59 Y HA 0.699 5.252 4.550 0.005 0.000 0.338 59 Y C 1.006 176.958 175.900 0.087 0.000 1.123 59 Y CA -0.665 57.472 58.100 0.062 0.000 1.046 59 Y CB 0.462 38.906 38.460 -0.027 0.000 1.299 59 Y HN 0.640 nan 8.280 nan 0.000 0.464 60 G N 0.717 109.670 108.800 0.254 0.000 2.491 60 G HA2 -0.263 3.701 3.960 0.006 0.000 0.218 60 G HA3 -0.263 3.701 3.960 0.006 0.000 0.218 60 G C 1.096 176.022 174.900 0.043 0.000 1.180 60 G CA 1.889 47.063 45.100 0.122 0.000 0.774 60 G HN 0.755 nan 8.290 nan 0.000 0.562 61 T N 0.291 114.912 114.554 0.111 0.000 2.665 61 T HA -0.151 4.202 4.350 0.006 0.000 0.268 61 T C 2.124 176.760 174.700 -0.108 0.000 1.035 61 T CA 1.694 63.835 62.100 0.068 0.000 1.151 61 T CB -0.237 68.767 68.868 0.227 0.000 0.862 61 T HN 0.581 nan 8.240 nan 0.000 0.438 62 E N 0.441 120.333 120.200 -0.513 0.000 2.110 62 E HA -0.087 4.267 4.350 0.006 0.000 0.193 62 E C 2.166 178.646 176.600 -0.201 0.000 0.988 62 E CA 0.722 56.819 56.400 -0.504 0.000 0.804 62 E CB -0.201 28.846 29.700 -1.087 0.000 0.745 62 E HN 0.444 nan 8.360 nan 0.000 0.458 63 L N 0.517 121.629 121.223 -0.184 0.000 2.046 63 L HA -0.191 4.153 4.340 0.006 0.000 0.208 63 L C 2.460 179.432 176.870 0.170 0.000 1.077 63 L CA 0.965 55.794 54.840 -0.019 0.000 0.747 63 L CB -0.270 41.739 42.059 -0.084 0.000 0.896 63 L HN 0.244 nan 8.230 nan 0.000 0.432 64 I N -0.847 119.778 120.570 0.092 0.000 2.163 64 I HA -0.299 3.875 4.170 0.006 0.000 0.240 64 I C 2.660 178.848 176.117 0.119 0.000 1.081 64 I CA 1.139 62.505 61.300 0.111 0.000 1.353 64 I CB -0.168 37.887 38.000 0.092 0.000 1.054 64 I HN 0.260 nan 8.210 nan 0.000 0.407 65 Q N 0.367 120.227 119.800 0.100 0.000 2.084 65 Q HA -0.291 4.052 4.340 0.006 0.000 0.202 65 Q C 2.139 178.241 176.000 0.171 0.000 0.978 65 Q CA 1.889 57.759 55.803 0.112 0.000 0.844 65 Q CB -0.342 28.449 28.738 0.088 0.000 0.898 65 Q HN 0.547 nan 8.270 nan 0.000 0.426 66 H N -0.943 118.179 119.070 0.086 0.000 2.387 66 H HA -0.144 4.415 4.556 0.006 0.000 0.299 66 H C 1.663 177.132 175.328 0.234 0.000 1.099 66 H CA 1.610 57.719 56.048 0.102 0.000 1.315 66 H CB -0.110 29.657 29.762 0.009 0.000 1.380 66 H HN 0.338 nan 8.280 nan 0.000 0.513 67 L N 0.893 122.332 121.223 0.360 0.000 2.017 67 L HA -0.128 4.216 4.340 0.006 0.000 0.208 67 L C 2.417 179.430 176.870 0.238 0.000 1.073 67 L CA 2.356 57.351 54.840 0.259 0.000 0.745 67 L CB -0.847 41.151 42.059 -0.102 0.000 0.894 67 L HN 0.500 nan 8.230 nan 0.000 0.432 68 E N -1.298 118.989 120.200 0.146 0.000 2.118 68 E HA -0.255 4.098 4.350 0.006 0.000 0.195 68 E C 1.863 178.516 176.600 0.088 0.000 0.992 68 E CA 1.848 58.306 56.400 0.096 0.000 0.804 68 E CB -0.094 29.641 29.700 0.058 0.000 0.741 68 E HN 0.733 nan 8.360 nan 0.000 0.458 69 T N -2.820 111.796 114.554 0.104 0.000 2.976 69 T HA -0.029 4.324 4.350 0.006 0.000 0.257 69 T C 1.742 176.411 174.700 -0.053 0.000 1.051 69 T CA 0.906 63.032 62.100 0.044 0.000 1.141 69 T CB -0.345 68.570 68.868 0.079 0.000 0.881 69 T HN 0.292 nan 8.240 nan 0.000 0.461 70 H N -1.278 117.635 119.070 -0.261 0.000 2.486 70 H HA 0.170 4.730 4.556 0.006 0.000 0.287 70 H C 0.053 175.013 175.328 -0.614 0.000 1.010 70 H CA 0.320 55.995 56.048 -0.622 0.000 1.324 70 H CB 0.430 29.505 29.762 -1.144 0.000 1.446 70 H HN 0.382 nan 8.280 nan 0.000 0.537 71 W N 2.168 123.577 121.300 0.181 0.000 1.809 71 W HA 0.206 4.871 4.660 0.009 0.000 0.298 71 W C -2.337 174.278 176.519 0.160 0.000 0.905 71 W CA -1.710 55.761 57.345 0.209 0.000 1.872 71 W CB 0.655 30.324 29.460 0.348 0.000 2.092 71 W HN 0.079 nan 8.180 nan 0.000 0.403 72 P HA -0.143 nan 4.420 nan 0.000 0.231 72 P C 0.676 177.965 177.300 -0.018 0.000 1.158 72 P CA 1.237 64.373 63.100 0.061 0.000 0.763 72 P CB 0.226 31.924 31.700 -0.004 0.000 0.805 73 N N -1.653 117.016 118.700 -0.052 0.000 2.521 73 N HA -0.007 4.737 4.740 0.006 0.000 0.188 73 N C -0.295 174.840 175.510 -0.626 0.000 1.146 73 N CA 0.560 53.406 53.050 -0.340 0.000 0.893 73 N CB -0.321 37.919 38.487 -0.413 0.000 0.975 73 N HN 0.269 nan 8.380 nan 0.000 0.451 74 Y N -0.753 119.586 120.300 0.064 0.000 2.545 74 Y HA 0.600 5.154 4.550 0.007 0.000 0.348 74 Y C 0.198 176.036 175.900 -0.103 0.000 1.002 74 Y CA -1.110 57.003 58.100 0.022 0.000 1.039 74 Y CB 1.428 39.955 38.460 0.112 0.000 1.271 74 Y HN -0.306 nan 8.280 nan 0.000 0.467 75 R N 1.295 121.742 120.500 -0.088 0.000 2.836 75 R HA 0.686 5.029 4.340 0.006 0.000 0.269 75 R C -2.049 174.178 176.300 -0.121 0.000 1.010 75 R CA -1.260 54.674 56.100 -0.277 0.000 0.930 75 R CB 2.640 32.456 30.300 -0.807 0.000 1.218 75 R HN 0.650 nan 8.270 nan 0.000 0.473 76 L N 0.489 121.738 121.223 0.043 0.000 2.438 76 L HA 0.442 4.785 4.340 0.006 0.000 0.270 76 L C -0.407 176.632 176.870 0.281 0.000 0.972 76 L CA -0.161 54.788 54.840 0.181 0.000 0.831 76 L CB 1.956 44.053 42.059 0.063 0.000 1.273 76 L HN 0.790 nan 8.230 nan 0.000 0.405 77 S N 1.754 117.635 115.700 0.301 0.000 2.632 77 S HA 0.376 4.849 4.470 0.006 0.000 0.271 77 S C 0.471 175.133 174.600 0.103 0.000 1.260 77 S CA -0.494 57.807 58.200 0.168 0.000 1.010 77 S CB 1.143 64.343 63.200 -0.000 0.000 0.965 77 S HN 0.671 nan 8.310 nan 0.000 0.534 78 D N 1.668 122.116 120.400 0.079 0.000 2.123 78 D HA -0.064 4.580 4.640 0.006 0.000 0.196 78 D C 1.899 178.246 176.300 0.078 0.000 0.992 78 D CA 1.779 55.824 54.000 0.076 0.000 0.833 78 D CB -0.853 39.980 40.800 0.055 0.000 0.954 78 D HN 0.716 nan 8.370 nan 0.000 0.455 79 T N 0.288 114.867 114.554 0.043 0.000 2.708 79 T HA -0.094 4.260 4.350 0.006 0.000 0.266 79 T C 2.234 176.987 174.700 0.088 0.000 1.037 79 T CA 0.881 63.008 62.100 0.045 0.000 1.146 79 T CB -0.361 68.505 68.868 -0.002 0.000 0.865 79 T HN -0.015 nan 8.240 nan 0.000 0.435 80 V N 1.536 121.484 119.914 0.057 0.000 2.427 80 V HA -0.068 4.055 4.120 0.006 0.000 0.248 80 V C 2.376 178.492 176.094 0.037 0.000 1.051 80 V CA 1.116 63.442 62.300 0.043 0.000 1.048 80 V CB -0.681 31.164 31.823 0.036 0.000 0.666 80 V HN 0.323 nan 8.190 nan 0.000 0.456 81 L N -0.113 121.141 121.223 0.053 0.000 2.012 81 L HA -0.230 4.113 4.340 0.006 0.000 0.210 81 L C 2.337 179.208 176.870 0.003 0.000 1.073 81 L CA 2.328 57.178 54.840 0.017 0.000 0.748 81 L CB -0.925 41.158 42.059 0.039 0.000 0.891 81 L HN 0.469 nan 8.230 nan 0.000 0.431 82 Y N 0.020 120.294 120.300 -0.043 0.000 2.181 82 Y HA -0.258 4.296 4.550 0.006 0.000 0.288 82 Y C 2.377 178.252 175.900 -0.042 0.000 1.146 82 Y CA 2.388 60.463 58.100 -0.043 0.000 1.164 82 Y CB -0.687 37.766 38.460 -0.012 0.000 0.982 82 Y HN 0.238 nan 8.280 nan 0.000 0.515 83 T N 0.772 115.367 114.554 0.069 0.000 2.684 83 T HA -0.263 4.090 4.350 0.006 0.000 0.267 83 T C 2.092 176.733 174.700 -0.098 0.000 1.036 83 T CA 1.726 63.818 62.100 -0.014 0.000 1.148 83 T CB -0.840 68.052 68.868 0.041 0.000 0.863 83 T HN 0.527 nan 8.240 nan 0.000 0.436 84 A N 1.081 123.842 122.820 -0.099 0.000 1.877 84 A HA 0.021 4.345 4.320 0.006 0.000 0.216 84 A C 2.337 179.846 177.584 -0.126 0.000 1.186 84 A CA 1.231 53.210 52.037 -0.096 0.000 0.620 84 A CB -0.860 18.067 19.000 -0.122 0.000 0.822 84 A HN 0.475 nan 8.150 nan 0.000 0.443 85 L N -0.706 120.362 121.223 -0.258 0.000 2.046 85 L HA -0.183 4.161 4.340 0.006 0.000 0.208 85 L C 2.688 179.361 176.870 -0.328 0.000 1.077 85 L CA 1.623 56.232 54.840 -0.384 0.000 0.747 85 L CB -0.464 41.253 42.059 -0.571 0.000 0.896 85 L HN 0.340 nan 8.230 nan 0.000 0.432 86 K N 0.125 120.290 120.400 -0.391 0.000 2.057 86 K HA -0.220 4.103 4.320 0.006 0.000 0.207 86 K C 2.216 178.733 176.600 -0.138 0.000 1.049 86 K CA 1.616 57.704 56.287 -0.332 0.000 0.931 86 K CB -0.271 31.936 32.500 -0.487 0.000 0.714 86 K HN 0.130 nan 8.250 nan 0.000 0.440 87 F N 1.789 121.612 119.950 -0.212 0.000 2.095 87 F HA -0.193 4.331 4.527 -0.004 0.000 0.298 87 F C 1.974 177.691 175.800 -0.138 0.000 1.104 87 F CA 1.382 59.293 58.000 -0.147 0.000 1.232 87 F CB -0.340 38.582 39.000 -0.129 0.000 0.987 87 F HN -0.064 nan 8.300 nan 0.000 0.475 88 L N -0.007 121.118 121.223 -0.163 0.000 2.141 88 L HA -0.181 4.163 4.340 0.006 0.000 0.209 88 L C 2.401 179.117 176.870 -0.257 0.000 1.094 88 L CA 1.477 56.161 54.840 -0.260 0.000 0.763 88 L CB -0.697 41.273 42.059 -0.149 0.000 0.908 88 L HN 0.220 nan 8.230 nan 0.000 0.437 89 E N -0.060 120.016 120.200 -0.207 0.000 2.047 89 E HA -0.208 4.146 4.350 0.006 0.000 0.191 89 E C 1.724 178.224 176.600 -0.167 0.000 0.987 89 E CA 1.192 57.501 56.400 -0.152 0.000 0.799 89 E CB -0.037 29.596 29.700 -0.113 0.000 0.752 89 E HN 0.425 nan 8.360 nan 0.000 0.449 90 D N 0.807 121.089 120.400 -0.196 0.000 2.149 90 D HA -0.145 4.498 4.640 0.006 0.000 0.198 90 D C 1.532 177.692 176.300 -0.234 0.000 0.990 90 D CA 0.969 54.861 54.000 -0.181 0.000 0.839 90 D CB -0.062 40.644 40.800 -0.156 0.000 0.948 90 D HN 0.104 nan 8.370 nan 0.000 0.460 91 E N 0.236 120.211 120.200 -0.374 0.000 2.489 91 E HA -0.006 4.348 4.350 0.006 0.000 0.193 91 E C 0.278 176.736 176.600 -0.236 0.000 1.057 91 E CA 0.027 56.206 56.400 -0.369 0.000 0.866 91 E CB 0.160 29.484 29.700 -0.627 0.000 0.916 91 E HN 0.401 nan 8.360 nan 0.000 0.500 92 Q N -0.608 119.079 119.800 -0.189 0.000 2.481 92 Q HA -0.217 4.127 4.340 0.006 0.000 0.272 92 Q C 0.974 176.904 176.000 -0.117 0.000 1.157 92 Q CA 0.487 56.215 55.803 -0.126 0.000 0.935 92 Q CB -1.965 26.715 28.738 -0.096 0.000 1.338 92 Q HN 0.371 nan 8.270 nan 0.000 0.494 93 I N -0.230 120.253 120.570 -0.146 0.000 2.703 93 I HA 0.065 4.239 4.170 0.006 0.000 0.259 93 I C 1.336 177.399 176.117 -0.089 0.000 1.151 93 I CA 0.705 61.934 61.300 -0.119 0.000 1.470 93 I CB 0.244 38.159 38.000 -0.141 0.000 1.112 93 I HN 0.304 nan 8.210 nan 0.000 0.437 94 I N -2.098 118.420 120.570 -0.087 0.000 3.002 94 I HA 0.651 4.824 4.170 0.006 0.000 0.310 94 I C -0.471 175.645 176.117 -0.001 0.000 1.087 94 I CA -0.560 60.718 61.300 -0.036 0.000 1.017 94 I CB 2.298 40.272 38.000 -0.043 0.000 1.226 94 I HN -0.124 nan 8.210 nan 0.000 0.443 95 S N 1.612 117.345 115.700 0.054 0.000 2.595 95 S HA 0.875 5.348 4.470 0.006 0.000 0.281 95 S C -0.369 174.289 174.600 0.097 0.000 1.117 95 S CA -0.549 57.686 58.200 0.060 0.000 0.873 95 S CB 1.447 64.662 63.200 0.025 0.000 1.108 95 S HN 1.170 nan 8.310 nan 0.000 0.477 96 G N 0.300 109.097 108.800 -0.005 0.000 2.441 96 G HA2 0.732 4.695 3.960 0.006 0.000 0.334 96 G HA3 0.732 4.695 3.960 0.006 0.000 0.334 96 G C -1.303 173.478 174.900 -0.197 0.000 1.161 96 G CA -0.985 43.948 45.100 -0.278 0.000 0.935 96 G HN 1.207 nan 8.290 nan 0.000 0.488 97 Y N -2.417 117.583 120.300 -0.501 0.000 2.609 97 Y HA 0.666 5.219 4.550 0.005 0.000 0.336 97 Y C -1.562 174.065 175.900 -0.455 0.000 1.129 97 Y CA -2.590 55.285 58.100 -0.375 0.000 1.040 97 Y CB 0.947 39.301 38.460 -0.176 0.000 1.310 97 Y HN 0.540 nan 8.280 nan 0.000 0.460 98 W N 2.442 123.751 121.300 0.015 0.000 2.376 98 W HA 0.697 5.361 4.660 0.007 0.000 0.322 98 W C -0.192 176.342 176.519 0.026 0.000 1.160 98 W CA -0.587 56.719 57.345 -0.064 0.000 1.218 98 W CB 1.661 31.101 29.460 -0.033 0.000 1.205 98 W HN 0.516 nan 8.180 nan 0.000 0.559 99 K N 2.532 123.057 120.400 0.210 0.000 2.464 99 K HA 0.280 4.604 4.320 0.006 0.000 0.253 99 K C -0.526 176.117 176.600 0.073 0.000 0.933 99 K CA -0.902 55.467 56.287 0.137 0.000 0.801 99 K CB 1.107 33.647 32.500 0.067 0.000 1.271 99 K HN 0.113 nan 8.250 nan 0.000 0.430 100 K N 1.557 121.989 120.400 0.053 0.000 2.355 100 K HA 0.187 4.511 4.320 0.006 0.000 0.270 100 K C -0.485 176.108 176.600 -0.012 0.000 1.003 100 K CA -0.288 56.007 56.287 0.014 0.000 0.957 100 K CB 1.017 33.525 32.500 0.013 0.000 0.939 100 K HN 0.300 nan 8.250 nan 0.000 0.482 101 V N 2.272 122.170 119.914 -0.025 0.000 2.448 101 V HA 0.129 4.252 4.120 0.006 0.000 0.295 101 V C 0.416 176.499 176.094 -0.018 0.000 1.025 101 V CA -0.890 61.388 62.300 -0.037 0.000 0.859 101 V CB 1.584 33.373 31.823 -0.057 0.000 0.988 101 V HN 0.650 nan 8.190 nan 0.000 0.431 102 E N 2.754 122.948 120.200 -0.009 0.000 2.415 102 E HA 0.319 4.672 4.350 0.006 0.000 0.263 102 E C 1.221 177.820 176.600 -0.001 0.000 0.995 102 E CA 1.121 57.520 56.400 -0.002 0.000 0.915 102 E CB 0.719 30.422 29.700 0.005 0.000 0.951 102 E HN 1.079 nan 8.360 nan 0.000 0.449 103 G N 4.081 112.879 108.800 -0.002 0.000 2.176 103 G HA2 -0.296 3.667 3.960 0.006 0.000 0.253 103 G HA3 -0.296 3.667 3.960 0.006 0.000 0.253 103 G C 0.338 175.235 174.900 -0.005 0.000 0.979 103 G CA 0.414 45.513 45.100 -0.001 0.000 0.641 103 G HN 0.554 nan 8.290 nan 0.000 0.530 104 R N -0.513 119.981 120.500 -0.010 0.000 2.686 104 R HA 0.561 4.905 4.340 0.006 0.000 0.283 104 R C 1.416 177.702 176.300 -0.024 0.000 0.978 104 R CA 0.036 56.127 56.100 -0.015 0.000 0.897 104 R CB 1.092 31.383 30.300 -0.015 0.000 1.192 104 R HN 0.198 nan 8.270 nan 0.000 0.457 105 G N 2.261 111.043 108.800 -0.030 0.000 2.441 105 G HA2 -0.097 3.866 3.960 0.006 0.000 0.212 105 G HA3 -0.097 3.866 3.960 0.006 0.000 0.212 105 G C 0.356 175.218 174.900 -0.063 0.000 1.164 105 G CA -0.076 44.999 45.100 -0.042 0.000 0.811 105 G HN 0.467 nan 8.290 nan 0.000 0.535 106 R N 2.100 122.562 120.500 -0.063 0.000 2.458 106 R HA 0.177 4.520 4.340 0.006 0.000 0.303 106 R C -2.152 174.102 176.300 -0.078 0.000 1.013 106 R CA -1.052 54.995 56.100 -0.088 0.000 1.026 106 R CB 0.520 30.786 30.300 -0.057 0.000 0.948 106 R HN 0.113 nan 8.270 nan 0.000 0.417 107 P HA 0.118 nan 4.420 nan 0.000 0.276 107 P C -1.241 176.132 177.300 0.122 0.000 1.261 107 P CA -0.366 62.719 63.100 -0.025 0.000 0.800 107 P CB 0.772 32.430 31.700 -0.071 0.000 1.066 108 R N 0.854 121.452 120.500 0.164 0.000 2.589 108 R HA 0.400 4.744 4.340 0.006 0.000 0.293 108 R C -0.411 175.931 176.300 0.070 0.000 0.963 108 R CA -0.910 55.241 56.100 0.085 0.000 0.905 108 R CB 1.000 31.186 30.300 -0.190 0.000 1.144 108 R HN 0.254 nan 8.270 nan 0.000 0.459 109 R N 4.515 124.943 120.500 -0.120 0.000 2.196 109 R HA 0.236 4.579 4.340 0.006 0.000 0.340 109 R C -0.503 175.369 176.300 -0.713 0.000 1.043 109 R CA -0.040 55.651 56.100 -0.681 0.000 0.883 109 R CB 0.529 30.366 30.300 -0.771 0.000 1.078 109 R HN 0.510 nan 8.270 nan 0.000 0.462 110 M N 4.070 123.077 119.600 -0.987 0.000 2.528 110 M HA 0.344 4.827 4.480 0.006 0.000 0.318 110 M C -0.804 174.779 176.300 -1.194 0.000 1.195 110 M CA -0.592 54.128 55.300 -0.967 0.000 1.000 110 M CB 1.363 33.144 32.600 -1.364 0.000 1.615 110 M HN 0.453 nan 8.290 nan 0.000 0.469 111 Y N 0.243 120.365 120.300 -0.297 0.000 2.462 111 Y HA 0.520 5.074 4.550 0.007 0.000 0.346 111 Y C 0.017 175.916 175.900 -0.001 0.000 0.976 111 Y CA -0.862 57.152 58.100 -0.144 0.000 1.044 111 Y CB 1.754 40.131 38.460 -0.139 0.000 1.230 111 Y HN 0.556 nan 8.280 nan 0.000 0.455 112 Q N 1.624 121.546 119.800 0.204 0.000 2.456 112 Q HA 0.638 4.982 4.340 0.006 0.000 0.283 112 Q C -1.651 174.388 176.000 0.065 0.000 1.084 112 Q CA -1.121 54.769 55.803 0.145 0.000 0.801 112 Q CB 2.202 31.045 28.738 0.175 0.000 1.434 112 Q HN 0.681 nan 8.270 nan 0.000 0.419 113 L N 1.534 122.767 121.223 0.016 0.000 2.525 113 L HA 0.086 4.429 4.340 0.006 0.000 0.278 113 L C 1.114 177.976 176.870 -0.013 0.000 1.218 113 L CA 0.317 55.146 54.840 -0.018 0.000 0.878 113 L CB 0.529 42.565 42.059 -0.039 0.000 1.127 113 L HN 1.042 nan 8.230 nan 0.000 0.492 114 A N 3.295 126.100 122.820 -0.025 0.000 2.119 114 A HA 0.032 4.355 4.320 0.006 0.000 0.216 114 A C 0.840 178.406 177.584 -0.031 0.000 1.152 114 A CA 0.772 52.793 52.037 -0.026 0.000 0.708 114 A CB 0.058 19.036 19.000 -0.037 0.000 0.805 114 A HN 0.815 nan 8.150 nan 0.000 0.460 115 Q N -2.902 116.878 119.800 -0.033 0.000 2.451 115 Q HA 0.628 4.972 4.340 0.006 0.000 0.281 115 Q C 0.728 176.711 176.000 -0.029 0.000 1.099 115 Q CA -0.041 55.743 55.803 -0.032 0.000 0.806 115 Q CB 2.075 30.792 28.738 -0.034 0.000 1.419 115 Q HN 0.186 nan 8.270 nan 0.000 0.427 116 A N 2.006 124.811 122.820 -0.025 0.000 1.854 116 A HA 0.002 4.325 4.320 0.006 0.000 0.214 116 A C 0.413 177.985 177.584 -0.021 0.000 1.192 116 A CA 1.104 53.128 52.037 -0.021 0.000 0.611 116 A CB 0.081 19.071 19.000 -0.018 0.000 0.832 116 A HN 0.687 nan 8.150 nan 0.000 0.442 117 N N 0.490 119.177 118.700 -0.020 0.000 2.399 117 N HA 0.375 5.118 4.740 0.006 0.000 0.280 117 N C -2.084 173.413 175.510 -0.023 0.000 1.008 117 N CA -0.263 52.776 53.050 -0.019 0.000 0.894 117 N CB 1.747 40.226 38.487 -0.014 0.000 1.273 117 N HN 0.203 nan 8.380 nan 0.000 0.486 118 D N 1.435 121.819 120.400 -0.026 0.000 2.323 118 D HA 0.173 4.817 4.640 0.006 0.000 0.242 118 D C -0.133 176.152 176.300 -0.025 0.000 1.347 118 D CA -0.345 53.638 54.000 -0.028 0.000 0.988 118 D CB 0.927 41.705 40.800 -0.037 0.000 1.314 118 D HN 0.296 nan 8.370 nan 0.000 0.564 119 D N 1.182 121.571 120.400 -0.018 0.000 2.265 119 D HA -0.108 4.535 4.640 0.006 0.000 0.208 119 D C 1.873 178.165 176.300 -0.012 0.000 0.977 119 D CA 0.758 54.750 54.000 -0.012 0.000 0.871 119 D CB 0.300 41.096 40.800 -0.007 0.000 0.925 119 D HN 0.363 nan 8.370 nan 0.000 0.485 120 R N 0.320 120.810 120.500 -0.016 0.000 2.073 120 R HA -0.148 4.196 4.340 0.006 0.000 0.234 120 R C 2.191 178.481 176.300 -0.017 0.000 1.134 120 R CA 1.770 57.862 56.100 -0.013 0.000 0.952 120 R CB -0.197 30.091 30.300 -0.019 0.000 0.850 120 R HN 0.260 nan 8.270 nan 0.000 0.433 121 S N 0.185 115.866 115.700 -0.032 0.000 2.368 121 S HA -0.202 4.271 4.470 0.006 0.000 0.225 121 S C 2.123 176.699 174.600 -0.039 0.000 1.030 121 S CA 1.190 59.363 58.200 -0.044 0.000 0.999 121 S CB -0.432 62.731 63.200 -0.061 0.000 0.844 121 S HN 0.413 nan 8.310 nan 0.000 0.459 122 R N 1.184 121.666 120.500 -0.031 0.000 2.083 122 R HA -0.115 4.228 4.340 0.006 0.000 0.237 122 R C 1.790 178.089 176.300 -0.001 0.000 1.137 122 R CA 1.978 58.066 56.100 -0.020 0.000 0.951 122 R CB -0.440 29.852 30.300 -0.013 0.000 0.851 122 R HN 0.442 nan 8.270 nan 0.000 0.434 123 D N 0.358 120.760 120.400 0.002 0.000 2.117 123 D HA -0.153 4.490 4.640 0.006 0.000 0.197 123 D C 2.003 178.314 176.300 0.020 0.000 0.987 123 D CA 1.112 55.120 54.000 0.013 0.000 0.829 123 D CB -0.110 40.696 40.800 0.010 0.000 0.961 123 D HN 0.270 nan 8.370 nan 0.000 0.460 124 L N 0.795 122.024 121.223 0.011 0.000 2.017 124 L HA -0.140 4.203 4.340 0.006 0.000 0.208 124 L C 2.634 179.520 176.870 0.027 0.000 1.073 124 L CA 1.090 55.938 54.840 0.013 0.000 0.745 124 L CB -0.496 41.563 42.059 -0.001 0.000 0.894 124 L HN -0.037 nan 8.230 nan 0.000 0.432 125 A N -0.457 122.370 122.820 0.012 0.000 1.948 125 A HA -0.281 4.042 4.320 0.006 0.000 0.220 125 A C 2.214 179.871 177.584 0.122 0.000 1.177 125 A CA 1.768 53.834 52.037 0.048 0.000 0.636 125 A CB -0.527 18.473 19.000 0.001 0.000 0.815 125 A HN 0.513 nan 8.150 nan 0.000 0.449 126 Q N -0.716 119.132 119.800 0.079 0.000 2.224 126 Q HA -0.037 4.306 4.340 0.006 0.000 0.203 126 Q C 2.008 178.057 176.000 0.083 0.000 0.970 126 Q CA 1.002 56.853 55.803 0.080 0.000 0.865 126 Q CB -0.268 28.502 28.738 0.052 0.000 0.922 126 Q HN 0.721 nan 8.270 nan 0.000 0.445 127 L N -0.328 120.946 121.223 0.085 0.000 2.083 127 L HA -0.189 4.154 4.340 0.006 0.000 0.209 127 L C 2.279 179.231 176.870 0.135 0.000 1.083 127 L CA 1.095 55.988 54.840 0.088 0.000 0.752 127 L CB -0.607 41.490 42.059 0.062 0.000 0.899 127 L HN 0.509 nan 8.230 nan 0.000 0.433 128 W N 1.590 122.857 121.300 -0.055 0.000 2.354 128 W HA -0.191 4.471 4.660 0.004 0.000 0.315 128 W C 2.207 178.706 176.519 -0.034 0.000 1.206 128 W CA 1.359 58.646 57.345 -0.096 0.000 1.290 128 W CB 0.040 29.408 29.460 -0.154 0.000 1.152 128 W HN 0.156 nan 8.180 nan 0.000 0.489 129 E N 0.497 120.661 120.200 -0.059 0.000 2.153 129 E HA -0.193 4.161 4.350 0.006 0.000 0.194 129 E C 2.058 178.597 176.600 -0.100 0.000 0.988 129 E CA 1.287 57.613 56.400 -0.124 0.000 0.811 129 E CB -0.526 29.211 29.700 0.062 0.000 0.746 129 E HN 0.477 nan 8.360 nan 0.000 0.466 130 R N -0.446 120.036 120.500 -0.031 0.000 2.119 130 R HA -0.069 4.274 4.340 0.006 0.000 0.222 130 R C 2.232 178.510 176.300 -0.036 0.000 1.088 130 R CA 0.659 56.748 56.100 -0.019 0.000 0.984 130 R CB -0.273 30.038 30.300 0.017 0.000 0.884 130 R HN 0.201 nan 8.270 nan 0.000 0.447 131 Y N 1.403 121.596 120.300 -0.178 0.000 2.224 131 Y HA -0.087 4.466 4.550 0.006 0.000 0.289 131 Y C 0.868 176.605 175.900 -0.272 0.000 1.146 131 Y CA 0.990 58.965 58.100 -0.209 0.000 1.182 131 Y CB 0.107 38.423 38.460 -0.241 0.000 0.983 131 Y HN -0.105 nan 8.280 nan 0.000 0.524 132 L N 0.000 121.043 121.223 -0.300 0.000 2.949 132 L HA 0.000 4.343 4.340 0.006 0.000 0.249 132 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 132 L CB 0.000 41.809 42.059 -0.417 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502