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 1z0d_1_A DATA FIRST_RESID 19 DATA SEQUENCE ICQFKLVLLG ESAVGKSSLV LRFVKGQFHE YQESTIGAAF LTQTVCLDDT DATA SEQUENCE TVKFEIWDTA GLERYHSLAP MYYRGAQAAI VVYDITNTDT FARAKNWVKE DATA SEQUENCE LQRQASPNIV IALAGNKADL ASKRAVEFQE AQAYADDNSL LFMETSAKTA DATA SEQUENCE MNVNEIFMAI AKKLP 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.069 176.117 -0.081 0.000 1.063 19 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 19 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 20 C N 3.871 123.116 119.300 -0.092 0.000 2.341 20 C HA 0.837 5.298 4.460 0.001 0.000 0.338 20 C C 0.295 175.051 174.990 -0.390 0.000 1.257 20 C CA -0.494 58.375 59.018 -0.247 0.000 1.883 20 C CB 1.212 28.921 27.740 -0.053 0.000 2.334 20 C HN 0.930 nan 8.230 nan 0.000 0.524 21 Q N 1.610 121.022 119.800 -0.648 0.000 2.340 21 Q HA 0.702 5.043 4.340 0.001 0.000 0.268 21 Q C -1.871 173.694 176.000 -0.726 0.000 1.031 21 Q CA -0.286 55.236 55.803 -0.468 0.000 0.804 21 Q CB 1.071 29.681 28.738 -0.214 0.000 1.286 21 Q HN 0.698 nan 8.270 nan 0.000 0.448 22 F N 1.943 121.915 119.950 0.035 0.000 2.557 22 F HA 0.352 4.879 4.527 0.001 0.000 0.316 22 F C -0.252 175.650 175.800 0.170 0.000 1.141 22 F CA -0.903 57.152 58.000 0.090 0.000 0.922 22 F CB 1.679 40.748 39.000 0.116 0.000 1.194 22 F HN 0.339 nan 8.300 nan 0.000 0.443 23 K N 4.313 124.849 120.400 0.227 0.000 2.339 23 K HA 0.530 4.851 4.320 0.001 0.000 0.286 23 K C -1.400 175.242 176.600 0.070 0.000 1.050 23 K CA -0.264 56.063 56.287 0.066 0.000 0.956 23 K CB 0.682 33.055 32.500 -0.211 0.000 0.990 23 K HN 0.829 nan 8.250 nan 0.000 0.475 24 L N 6.001 127.281 121.223 0.096 0.000 2.362 24 L HA 0.489 4.830 4.340 0.001 0.000 0.275 24 L C -1.014 175.839 176.870 -0.029 0.000 0.998 24 L CA -0.853 54.005 54.840 0.030 0.000 0.820 24 L CB 1.717 43.796 42.059 0.033 0.000 1.270 24 L HN 0.569 nan 8.230 nan 0.000 0.415 25 V N 2.287 122.127 119.914 -0.124 0.000 2.919 25 V HA 0.673 4.794 4.120 0.001 0.000 0.316 25 V C -0.866 175.223 176.094 -0.007 0.000 1.077 25 V CA -0.827 61.392 62.300 -0.135 0.000 0.977 25 V CB 1.939 33.423 31.823 -0.565 0.000 1.039 25 V HN 0.655 nan 8.190 nan 0.000 0.441 26 L N 3.483 124.800 121.223 0.157 0.000 2.341 26 L HA 0.748 5.088 4.340 0.001 0.000 0.278 26 L C -0.452 176.439 176.870 0.036 0.000 1.005 26 L CA -0.082 54.800 54.840 0.069 0.000 0.818 26 L CB 1.661 43.761 42.059 0.069 0.000 1.259 26 L HN 0.622 nan 8.230 nan 0.000 0.418 27 L N 1.966 123.101 121.223 -0.148 0.000 2.354 27 L HA 1.046 5.387 4.340 0.001 0.000 0.264 27 L C 0.055 176.685 176.870 -0.400 0.000 1.008 27 L CA -0.607 53.941 54.840 -0.487 0.000 0.819 27 L CB 2.326 43.901 42.059 -0.806 0.000 1.339 27 L HN 0.707 nan 8.230 nan 0.000 0.420 28 G N 0.416 108.916 108.800 -0.499 0.000 2.345 28 G HA2 0.076 4.036 3.960 0.001 0.000 0.310 28 G HA3 0.076 4.036 3.960 0.001 0.000 0.310 28 G C -1.688 173.314 174.900 0.169 0.000 1.476 28 G CA -0.871 44.228 45.100 -0.001 0.000 0.978 28 G HN 0.637 nan 8.290 nan 0.000 0.656 29 E N 0.264 120.627 120.200 0.272 0.000 2.436 29 E HA 0.361 4.711 4.350 0.001 0.000 0.262 29 E C 0.814 177.494 176.600 0.133 0.000 1.063 29 E CA 0.138 56.671 56.400 0.223 0.000 0.944 29 E CB 0.308 30.116 29.700 0.180 0.000 0.950 29 E HN 0.495 nan 8.360 nan 0.000 0.444 30 S N 2.073 117.836 115.700 0.105 0.000 2.573 30 S HA 0.160 4.630 4.470 0.001 0.000 0.297 30 S C 0.613 175.250 174.600 0.061 0.000 1.280 30 S CA 0.439 58.675 58.200 0.061 0.000 1.061 30 S CB 0.789 64.015 63.200 0.042 0.000 0.812 30 S HN 0.874 nan 8.310 nan 0.000 0.500 31 A N 0.764 123.612 122.820 0.047 0.000 3.201 31 A HA -0.196 4.124 4.320 0.001 0.000 0.260 31 A C 1.385 179.008 177.584 0.065 0.000 1.222 31 A CA 0.948 53.015 52.037 0.050 0.000 1.124 31 A CB -2.658 16.372 19.000 0.050 0.000 1.155 31 A HN 1.748 nan 8.150 nan 0.000 0.924 32 V N -3.408 116.550 119.914 0.072 0.000 2.970 32 V HA 0.451 4.572 4.120 0.001 0.000 0.260 32 V C 1.927 178.059 176.094 0.063 0.000 1.100 32 V CA 1.610 63.957 62.300 0.078 0.000 1.122 32 V CB -0.433 31.450 31.823 0.100 0.000 0.721 32 V HN 2.541 nan 8.190 nan 0.000 0.483 33 G N 0.059 108.897 108.800 0.062 0.000 2.155 33 G HA2 -0.181 3.780 3.960 0.001 0.000 0.135 33 G HA3 -0.181 3.780 3.960 0.001 0.000 0.135 33 G C 0.446 175.385 174.900 0.066 0.000 1.023 33 G CA 0.243 45.389 45.100 0.075 0.000 0.688 33 G HN 0.469 nan 8.290 nan 0.000 0.499 34 K N 0.374 120.802 120.400 0.045 0.000 2.002 34 K HA -0.047 4.273 4.320 0.001 0.000 0.209 34 K C 2.590 179.229 176.600 0.065 0.000 1.048 34 K CA 1.788 58.102 56.287 0.044 0.000 0.930 34 K CB -0.234 32.277 32.500 0.017 0.000 0.714 34 K HN 0.302 nan 8.250 nan 0.000 0.438 35 S N 0.812 116.537 115.700 0.041 0.000 2.383 35 S HA -0.081 4.390 4.470 0.001 0.000 0.227 35 S C 2.101 176.740 174.600 0.064 0.000 1.026 35 S CA 1.151 59.373 58.200 0.037 0.000 0.981 35 S CB -0.099 63.094 63.200 -0.012 0.000 0.818 35 S HN 0.199 nan 8.310 nan 0.000 0.472 36 S N 1.773 117.520 115.700 0.078 0.000 2.382 36 S HA 0.057 4.528 4.470 0.001 0.000 0.228 36 S C 1.785 176.493 174.600 0.181 0.000 1.027 36 S CA 0.821 59.103 58.200 0.136 0.000 0.991 36 S CB -0.378 62.945 63.200 0.206 0.000 0.823 36 S HN 0.359 nan 8.310 nan 0.000 0.469 37 L N 0.898 122.219 121.223 0.163 0.000 2.017 37 L HA -0.087 4.253 4.340 0.001 0.000 0.208 37 L C 2.351 179.366 176.870 0.242 0.000 1.073 37 L CA 0.863 55.820 54.840 0.194 0.000 0.745 37 L CB -0.693 41.465 42.059 0.165 0.000 0.894 37 L HN 0.189 nan 8.230 nan 0.000 0.432 38 V N 0.216 120.259 119.914 0.214 0.000 2.287 38 V HA -0.309 3.812 4.120 0.001 0.000 0.248 38 V C 2.363 178.536 176.094 0.132 0.000 1.053 38 V CA 1.856 64.274 62.300 0.196 0.000 1.027 38 V CB -0.433 31.487 31.823 0.161 0.000 0.646 38 V HN 0.349 nan 8.190 nan 0.000 0.447 39 L N -0.469 120.818 121.223 0.108 0.000 2.141 39 L HA -0.139 4.201 4.340 0.001 0.000 0.209 39 L C 2.687 179.602 176.870 0.075 0.000 1.094 39 L CA 1.353 56.238 54.840 0.075 0.000 0.763 39 L CB -0.565 41.536 42.059 0.070 0.000 0.908 39 L HN 0.270 nan 8.230 nan 0.000 0.437 40 R N 0.462 121.034 120.500 0.121 0.000 2.062 40 R HA -0.212 4.129 4.340 0.001 0.000 0.231 40 R C 2.204 178.560 176.300 0.094 0.000 1.136 40 R CA 1.748 57.916 56.100 0.114 0.000 0.948 40 R CB -0.956 29.431 30.300 0.146 0.000 0.845 40 R HN 0.204 nan 8.270 nan 0.000 0.430 41 F N -0.026 119.878 119.950 -0.078 0.000 2.102 41 F HA -0.106 4.422 4.527 0.001 0.000 0.298 41 F C 1.873 177.559 175.800 -0.189 0.000 1.105 41 F CA 1.628 59.498 58.000 -0.216 0.000 1.239 41 F CB -0.430 38.210 39.000 -0.600 0.000 0.991 41 F HN -0.086 nan 8.300 nan 0.000 0.474 42 V N -0.178 119.592 119.914 -0.239 0.000 2.446 42 V HA -0.142 3.979 4.120 0.001 0.000 0.244 42 V C 1.874 177.862 176.094 -0.177 0.000 1.039 42 V CA 1.885 64.016 62.300 -0.283 0.000 1.045 42 V CB -0.376 31.386 31.823 -0.102 0.000 0.681 42 V HN 0.215 nan 8.190 nan 0.000 0.459 43 K N -0.487 119.862 120.400 -0.085 0.000 2.374 43 K HA 0.324 4.644 4.320 0.001 0.000 0.202 43 K C 1.163 177.743 176.600 -0.033 0.000 1.040 43 K CA 0.566 56.826 56.287 -0.045 0.000 1.085 43 K CB 0.967 33.465 32.500 -0.004 0.000 0.873 43 K HN 0.445 nan 8.250 nan 0.000 0.539 44 G N 2.724 111.502 108.800 -0.038 0.000 2.323 44 G HA2 -0.301 3.660 3.960 0.001 0.000 0.292 44 G HA3 -0.301 3.660 3.960 0.001 0.000 0.292 44 G C -0.405 174.495 174.900 -0.001 0.000 1.040 44 G CA 0.524 45.614 45.100 -0.017 0.000 0.942 44 G HN 0.343 nan 8.290 nan 0.000 0.506 45 Q N -1.616 118.190 119.800 0.010 0.000 2.377 45 Q HA 0.791 5.132 4.340 0.001 0.000 0.271 45 Q C -1.044 174.955 176.000 -0.000 0.000 1.077 45 Q CA -0.968 54.815 55.803 -0.033 0.000 0.820 45 Q CB 2.401 31.139 28.738 -0.000 0.000 1.347 45 Q HN 0.411 nan 8.270 nan 0.000 0.444 46 F N 1.406 121.153 119.950 -0.338 0.000 2.591 46 F HA 0.465 4.993 4.527 0.001 0.000 0.309 46 F C -1.526 173.939 175.800 -0.559 0.000 1.098 46 F CA -0.434 57.391 58.000 -0.291 0.000 0.937 46 F CB 1.631 40.549 39.000 -0.136 0.000 1.250 46 F HN 0.526 nan 8.300 nan 0.000 0.447 47 H N 4.807 123.282 119.070 -0.991 0.000 2.771 47 H HA 0.247 4.804 4.556 0.001 0.000 0.361 47 H C 0.093 174.855 175.328 -0.943 0.000 1.108 47 H CA -0.642 54.989 56.048 -0.695 0.000 1.201 47 H CB 2.220 31.784 29.762 -0.329 0.000 1.681 47 H HN 0.645 nan 8.280 nan 0.000 0.534 48 E N 1.591 121.613 120.200 -0.297 0.000 2.204 48 E HA -0.137 4.214 4.350 0.001 0.000 0.195 48 E C 0.127 176.734 176.600 0.011 0.000 0.990 48 E CA 0.980 57.333 56.400 -0.077 0.000 0.821 48 E CB 0.220 29.982 29.700 0.102 0.000 0.750 48 E HN 0.407 nan 8.360 nan 0.000 0.477 49 Y N 1.093 121.335 120.300 -0.097 0.000 2.352 49 Y HA 0.401 4.951 4.550 0.001 0.000 0.339 49 Y C -0.821 175.018 175.900 -0.103 0.000 0.992 49 Y CA -1.171 56.881 58.100 -0.079 0.000 1.100 49 Y CB 1.201 39.624 38.460 -0.062 0.000 1.192 49 Y HN -0.298 nan 8.280 nan 0.000 0.458 50 Q N 4.085 123.433 119.800 -0.753 0.000 2.285 50 Q HA 0.288 4.629 4.340 0.001 0.000 0.269 50 Q C -1.453 174.112 176.000 -0.725 0.000 1.030 50 Q CA -0.836 54.548 55.803 -0.698 0.000 0.788 50 Q CB 1.313 29.860 28.738 -0.319 0.000 1.266 50 Q HN 0.776 nan 8.270 nan 0.000 0.438 51 E N 0.846 120.637 120.200 -0.682 0.000 2.413 51 E HA 0.235 4.586 4.350 0.001 0.000 0.263 51 E C -0.315 176.183 176.600 -0.170 0.000 1.015 51 E CA 0.357 56.565 56.400 -0.321 0.000 0.916 51 E CB 0.731 30.322 29.700 -0.183 0.000 0.947 51 E HN 0.452 nan 8.360 nan 0.000 0.440 52 S N 0.773 116.425 115.700 -0.080 0.000 2.843 52 S HA 0.148 4.618 4.470 0.001 0.000 0.249 52 S C -0.197 174.384 174.600 -0.032 0.000 1.047 52 S CA -0.753 57.415 58.200 -0.053 0.000 1.042 52 S CB -0.185 62.998 63.200 -0.029 0.000 0.936 52 S HN 0.442 nan 8.310 nan 0.000 0.531 53 T N 3.327 117.863 114.554 -0.030 0.000 2.902 53 T HA 0.236 4.586 4.350 0.001 0.000 0.301 53 T C 0.405 175.095 174.700 -0.017 0.000 1.012 53 T CA -0.139 61.953 62.100 -0.013 0.000 1.151 53 T CB 0.147 69.009 68.868 -0.010 0.000 0.946 53 T HN 0.536 nan 8.240 nan 0.000 0.542 54 I N 3.162 123.737 120.570 0.008 0.000 2.906 54 I HA 0.323 4.494 4.170 0.001 0.000 0.302 54 I C 0.785 176.902 176.117 -0.001 0.000 1.220 54 I CA 1.588 62.904 61.300 0.027 0.000 1.441 54 I CB -0.622 37.436 38.000 0.096 0.000 1.336 54 I HN 0.908 nan 8.210 nan 0.000 0.565 55 G N 4.370 113.155 108.800 -0.025 0.000 2.352 55 G HA2 0.602 4.563 3.960 0.001 0.000 0.283 55 G HA3 0.602 4.563 3.960 0.001 0.000 0.283 55 G C -1.898 172.927 174.900 -0.126 0.000 1.308 55 G CA -0.309 44.755 45.100 -0.060 0.000 0.892 55 G HN 1.358 nan 8.290 nan 0.000 0.504 56 A N -1.294 121.406 122.820 -0.200 0.000 2.520 56 A HA 1.056 5.377 4.320 0.001 0.000 0.298 56 A C -0.203 177.050 177.584 -0.552 0.000 1.051 56 A CA 0.542 52.350 52.037 -0.380 0.000 0.690 56 A CB 1.410 20.134 19.000 -0.460 0.000 1.281 56 A HN 2.523 nan 8.150 nan 0.000 0.402 57 A N 0.906 123.381 122.820 -0.576 0.000 2.365 57 A HA 0.853 5.174 4.320 0.001 0.000 0.318 57 A C -1.350 175.829 177.584 -0.676 0.000 1.091 57 A CA -0.424 51.318 52.037 -0.492 0.000 0.763 57 A CB 0.535 19.419 19.000 -0.194 0.000 1.248 57 A HN 0.872 nan 8.150 nan 0.000 0.442 58 F N 2.595 122.463 119.950 -0.138 0.000 2.382 58 F HA 0.505 5.032 4.527 0.001 0.000 0.361 58 F C -0.049 175.740 175.800 -0.019 0.000 1.109 58 F CA -0.413 57.489 58.000 -0.163 0.000 1.031 58 F CB 1.140 39.954 39.000 -0.310 0.000 1.234 58 F HN 0.314 nan 8.300 nan 0.000 0.445 59 L N 1.772 123.111 121.223 0.193 0.000 2.334 59 L HA 0.720 5.060 4.340 0.001 0.000 0.270 59 L C 0.034 177.030 176.870 0.210 0.000 1.018 59 L CA -0.718 54.219 54.840 0.160 0.000 0.811 59 L CB 2.306 44.437 42.059 0.119 0.000 1.271 59 L HN 0.456 nan 8.230 nan 0.000 0.443 60 T N 0.913 115.562 114.554 0.158 0.000 2.876 60 T HA 0.531 4.881 4.350 0.001 0.000 0.289 60 T C -1.224 173.556 174.700 0.134 0.000 1.014 60 T CA -0.404 61.804 62.100 0.180 0.000 0.986 60 T CB 1.807 70.763 68.868 0.147 0.000 1.021 60 T HN 0.558 nan 8.240 nan 0.000 0.458 61 Q N 2.048 121.967 119.800 0.199 0.000 2.268 61 Q HA 0.500 4.841 4.340 0.001 0.000 0.266 61 Q C -1.516 174.614 176.000 0.215 0.000 1.006 61 Q CA -0.402 55.485 55.803 0.140 0.000 0.824 61 Q CB 1.965 30.759 28.738 0.094 0.000 1.306 61 Q HN 0.653 nan 8.270 nan 0.000 0.424 62 T N 3.316 117.930 114.554 0.099 0.000 2.758 62 T HA 0.640 4.990 4.350 0.001 0.000 0.285 62 T C -0.459 174.289 174.700 0.079 0.000 0.981 62 T CA -0.432 61.712 62.100 0.073 0.000 0.965 62 T CB 0.672 69.559 68.868 0.032 0.000 0.927 62 T HN 0.504 nan 8.240 nan 0.000 0.448 63 V N 0.173 120.143 119.914 0.094 0.000 2.919 63 V HA 0.825 4.946 4.120 0.001 0.000 0.316 63 V C -0.412 175.716 176.094 0.057 0.000 1.077 63 V CA -0.950 61.420 62.300 0.117 0.000 0.977 63 V CB 1.435 33.408 31.823 0.252 0.000 1.039 63 V HN 0.942 nan 8.190 nan 0.000 0.441 64 C N 3.348 122.686 119.300 0.062 0.000 2.417 64 C HA 0.787 5.248 4.460 0.001 0.000 0.324 64 C C -0.257 174.760 174.990 0.046 0.000 1.240 64 C CA -0.557 58.485 59.018 0.041 0.000 1.632 64 C CB 0.419 28.178 27.740 0.032 0.000 2.241 64 C HN 0.879 nan 8.230 nan 0.000 0.499 65 L N 3.231 124.475 121.223 0.035 0.000 2.415 65 L HA 0.580 4.921 4.340 0.001 0.000 0.268 65 L C 0.670 177.556 176.870 0.026 0.000 0.984 65 L CA 0.622 55.482 54.840 0.034 0.000 0.853 65 L CB 0.871 42.950 42.059 0.033 0.000 1.215 65 L HN 1.070 nan 8.230 nan 0.000 0.419 66 D N 1.640 122.054 120.400 0.024 0.000 3.771 66 D HA -0.397 4.243 4.640 0.001 0.000 0.145 66 D C 0.872 177.182 176.300 0.017 0.000 0.892 66 D CA 1.880 55.892 54.000 0.019 0.000 1.080 66 D CB -0.888 39.922 40.800 0.017 0.000 0.498 66 D HN 0.765 nan 8.370 nan 0.000 0.499 67 D N -0.453 119.956 120.400 0.015 0.000 2.336 67 D HA 0.459 5.100 4.640 0.001 0.000 0.228 67 D C 0.770 177.078 176.300 0.014 0.000 1.120 67 D CA 1.381 55.388 54.000 0.013 0.000 0.839 67 D CB -0.139 40.667 40.800 0.010 0.000 0.932 67 D HN 0.812 nan 8.370 nan 0.000 0.509 68 T N 0.332 114.897 114.554 0.018 0.000 2.771 68 T HA 0.473 4.823 4.350 0.001 0.000 0.281 68 T C -0.034 174.678 174.700 0.020 0.000 0.982 68 T CA -0.324 61.789 62.100 0.022 0.000 0.978 68 T CB 1.635 70.522 68.868 0.033 0.000 0.930 68 T HN 0.105 nan 8.240 nan 0.000 0.447 69 T N 3.389 117.951 114.554 0.014 0.000 2.738 69 T HA 0.360 4.711 4.350 0.001 0.000 0.298 69 T C 0.129 174.831 174.700 0.003 0.000 0.962 69 T CA -0.426 61.677 62.100 0.005 0.000 0.972 69 T CB 0.383 69.249 68.868 -0.003 0.000 0.928 69 T HN 0.333 nan 8.240 nan 0.000 0.474 70 V N 5.274 125.180 119.914 -0.013 0.000 2.348 70 V HA 0.335 4.456 4.120 0.001 0.000 0.270 70 V C 0.429 176.429 176.094 -0.157 0.000 1.037 70 V CA -0.647 61.619 62.300 -0.056 0.000 0.872 70 V CB 0.905 32.632 31.823 -0.160 0.000 1.002 70 V HN 0.675 nan 8.190 nan 0.000 0.464 71 K N 5.191 125.533 120.400 -0.096 0.000 2.292 71 K HA 0.450 4.770 4.320 0.001 0.000 0.270 71 K C -1.062 175.558 176.600 0.034 0.000 1.062 71 K CA -0.546 55.721 56.287 -0.032 0.000 0.916 71 K CB 0.453 32.950 32.500 -0.005 0.000 1.166 71 K HN 0.407 nan 8.250 nan 0.000 0.458 72 F N 2.478 122.577 119.950 0.249 0.000 2.427 72 F HA 0.122 4.650 4.527 0.001 0.000 0.352 72 F C 0.840 176.790 175.800 0.251 0.000 1.100 72 F CA -0.383 57.787 58.000 0.284 0.000 1.191 72 F CB 1.009 40.203 39.000 0.324 0.000 1.128 72 F HN 0.493 nan 8.300 nan 0.000 0.533 73 E N 4.902 125.387 120.200 0.475 0.000 2.014 73 E HA 0.336 4.686 4.350 0.001 0.000 0.275 73 E C -0.897 176.027 176.600 0.540 0.000 0.997 73 E CA -0.320 56.357 56.400 0.460 0.000 0.804 73 E CB 0.291 30.256 29.700 0.441 0.000 1.090 73 E HN 0.520 nan 8.360 nan 0.000 0.401 74 I N 4.941 125.813 120.570 0.503 0.000 2.312 74 I HA 0.196 4.367 4.170 0.001 0.000 0.291 74 I C -0.619 175.828 176.117 0.549 0.000 1.031 74 I CA -0.619 60.950 61.300 0.448 0.000 1.293 74 I CB 0.381 38.578 38.000 0.327 0.000 1.403 74 I HN 0.425 nan 8.210 nan 0.000 0.484 75 W N 5.275 126.677 121.300 0.170 0.000 2.391 75 W HA 0.399 5.060 4.660 0.001 0.000 0.311 75 W C -0.186 176.460 176.519 0.211 0.000 1.087 75 W CA -0.762 56.683 57.345 0.166 0.000 1.209 75 W CB 0.849 30.427 29.460 0.196 0.000 1.273 75 W HN 0.326 nan 8.180 nan 0.000 0.482 76 D N 1.419 121.971 120.400 0.255 0.000 2.629 76 D HA 0.458 5.098 4.640 0.001 0.000 0.250 76 D C -1.085 175.193 176.300 -0.036 0.000 1.126 76 D CA -0.205 53.883 54.000 0.146 0.000 0.852 76 D CB 1.793 42.635 40.800 0.071 0.000 1.335 76 D HN 0.137 nan 8.370 nan 0.000 0.518 77 T N 1.656 116.119 114.554 -0.151 0.000 2.900 77 T HA 0.780 5.131 4.350 0.001 0.000 0.295 77 T C -1.384 173.189 174.700 -0.211 0.000 1.044 77 T CA -0.486 61.449 62.100 -0.275 0.000 0.995 77 T CB 1.126 69.665 68.868 -0.548 0.000 1.072 77 T HN 0.448 nan 8.240 nan 0.000 0.473 78 A N 1.430 124.165 122.820 -0.142 0.000 2.337 78 A HA 0.797 5.118 4.320 0.001 0.000 0.329 78 A C 1.029 178.586 177.584 -0.046 0.000 1.146 78 A CA 0.109 52.094 52.037 -0.087 0.000 0.800 78 A CB 0.739 19.703 19.000 -0.061 0.000 1.220 78 A HN 1.841 nan 8.150 nan 0.000 0.472 79 G N 0.391 109.174 108.800 -0.028 0.000 2.260 79 G HA2 -0.165 3.795 3.960 0.001 0.000 0.179 79 G HA3 -0.165 3.795 3.960 0.001 0.000 0.179 79 G C 0.700 175.628 174.900 0.047 0.000 1.002 79 G CA 0.166 45.276 45.100 0.016 0.000 0.677 79 G HN 0.667 nan 8.290 nan 0.000 0.486 80 L N 0.622 121.876 121.223 0.051 0.000 2.478 80 L HA 0.174 4.514 4.340 0.001 0.000 0.223 80 L C 2.352 179.377 176.870 0.258 0.000 1.140 80 L CA 1.537 56.475 54.840 0.164 0.000 0.842 80 L CB -0.020 42.106 42.059 0.112 0.000 0.953 80 L HN 0.474 nan 8.230 nan 0.000 0.452 81 E N 0.631 120.914 120.200 0.139 0.000 2.076 81 E HA -0.148 4.202 4.350 0.001 0.000 0.190 81 E C 2.310 178.909 176.600 -0.001 0.000 0.979 81 E CA 0.772 57.245 56.400 0.123 0.000 0.807 81 E CB 0.212 29.957 29.700 0.075 0.000 0.761 81 E HN 0.292 nan 8.360 nan 0.000 0.454 82 R N -0.931 119.456 120.500 -0.189 0.000 2.090 82 R HA -0.054 4.286 4.340 0.001 0.000 0.228 82 R C 0.394 176.474 176.300 -0.368 0.000 1.110 82 R CA 1.066 56.902 56.100 -0.441 0.000 0.973 82 R CB 0.062 29.787 30.300 -0.959 0.000 0.869 82 R HN 0.287 nan 8.270 nan 0.000 0.440 83 Y N -0.332 120.033 120.300 0.107 0.000 2.495 83 Y HA 0.174 4.724 4.550 0.001 0.000 0.362 83 Y C 1.208 177.194 175.900 0.144 0.000 0.956 83 Y CA -0.566 57.594 58.100 0.101 0.000 1.127 83 Y CB 0.105 38.602 38.460 0.061 0.000 1.173 83 Y HN 0.107 nan 8.280 nan 0.000 0.639 84 H N 0.887 120.072 119.070 0.192 0.000 2.390 84 H HA -0.170 4.387 4.556 0.001 0.000 0.298 84 H C 1.866 177.310 175.328 0.193 0.000 1.106 84 H CA 2.075 58.239 56.048 0.194 0.000 1.297 84 H CB 0.394 30.192 29.762 0.061 0.000 1.375 84 H HN 0.573 nan 8.280 nan 0.000 0.509 85 S N 0.133 115.892 115.700 0.098 0.000 2.507 85 S HA -0.028 4.443 4.470 0.001 0.000 0.235 85 S C 2.123 176.730 174.600 0.011 0.000 0.988 85 S CA 0.491 58.709 58.200 0.031 0.000 0.944 85 S CB -0.415 62.838 63.200 0.089 0.000 0.762 85 S HN 0.407 nan 8.310 nan 0.000 0.526 86 L N 0.571 121.825 121.223 0.052 0.000 2.558 86 L HA 0.263 4.604 4.340 0.001 0.000 0.225 86 L C 2.840 179.722 176.870 0.019 0.000 1.128 86 L CA 0.467 55.330 54.840 0.039 0.000 0.868 86 L CB -0.636 41.464 42.059 0.068 0.000 1.006 86 L HN 0.411 nan 8.230 nan 0.000 0.454 87 A N 1.429 124.264 122.820 0.025 0.000 1.892 87 A HA -0.164 4.156 4.320 0.001 0.000 0.218 87 A C -0.129 177.246 177.584 -0.349 0.000 1.188 87 A CA 1.753 53.832 52.037 0.070 0.000 0.631 87 A CB -1.714 17.518 19.000 0.386 0.000 0.822 87 A HN 0.261 nan 8.150 nan 0.000 0.447 88 P HA -0.203 nan 4.420 nan 0.000 0.217 88 P C 1.688 178.691 177.300 -0.495 0.000 1.148 88 P CA 1.534 64.163 63.100 -0.784 0.000 0.828 88 P CB -0.208 31.352 31.700 -0.234 0.000 0.783 89 M N -2.573 116.906 119.600 -0.201 0.000 2.279 89 M HA -0.201 4.280 4.480 0.001 0.000 0.264 89 M C 1.942 178.280 176.300 0.063 0.000 1.062 89 M CA 1.740 57.021 55.300 -0.031 0.000 1.099 89 M CB -0.284 32.344 32.600 0.046 0.000 1.394 89 M HN -0.067 nan 8.290 nan 0.000 0.426 90 Y N 0.309 120.526 120.300 -0.138 0.000 2.301 90 Y HA -0.145 4.406 4.550 0.001 0.000 0.295 90 Y C 1.656 177.510 175.900 -0.076 0.000 1.126 90 Y CA 1.314 59.428 58.100 0.024 0.000 1.154 90 Y CB -0.606 37.894 38.460 0.066 0.000 1.075 90 Y HN 0.408 nan 8.280 nan 0.000 0.534 91 Y N -0.107 120.099 120.300 -0.157 0.000 2.490 91 Y HA 0.350 4.901 4.550 0.001 0.000 0.281 91 Y C 0.922 176.697 175.900 -0.208 0.000 1.174 91 Y CA -0.839 57.081 58.100 -0.300 0.000 1.295 91 Y CB -1.010 37.364 38.460 -0.143 0.000 1.062 91 Y HN -0.139 nan 8.280 nan 0.000 0.522 92 R N 1.562 121.979 120.500 -0.138 0.000 2.502 92 R HA 0.261 4.602 4.340 0.001 0.000 0.292 92 R C 1.340 177.571 176.300 -0.116 0.000 0.998 92 R CA 1.397 57.462 56.100 -0.058 0.000 1.056 92 R CB -0.266 29.988 30.300 -0.078 0.000 0.939 92 R HN 0.777 nan 8.270 nan 0.000 0.411 93 G N 2.121 110.886 108.800 -0.057 0.000 2.184 93 G HA2 -0.346 3.614 3.960 0.001 0.000 0.264 93 G HA3 -0.346 3.614 3.960 0.001 0.000 0.264 93 G C 0.137 174.971 174.900 -0.111 0.000 0.975 93 G CA 0.144 45.197 45.100 -0.080 0.000 0.642 93 G HN 0.932 nan 8.290 nan 0.000 0.536 94 A N -0.290 122.446 122.820 -0.141 0.000 2.488 94 A HA 0.623 4.943 4.320 0.001 0.000 0.249 94 A C 1.056 178.616 177.584 -0.039 0.000 1.083 94 A CA 1.219 53.167 52.037 -0.148 0.000 0.768 94 A CB 0.314 19.200 19.000 -0.190 0.000 1.017 94 A HN 0.528 nan 8.150 nan 0.000 0.496 95 Q N 0.784 120.598 119.800 0.023 0.000 2.396 95 Q HA 0.393 4.734 4.340 0.001 0.000 0.209 95 Q C 0.346 176.364 176.000 0.030 0.000 0.906 95 Q CA 0.897 56.749 55.803 0.083 0.000 0.927 95 Q CB 0.606 29.503 28.738 0.265 0.000 1.069 95 Q HN 0.874 nan 8.270 nan 0.000 0.523 96 A N 0.159 122.984 122.820 0.009 0.000 2.515 96 A HA 0.876 5.197 4.320 0.001 0.000 0.298 96 A C -1.545 175.986 177.584 -0.089 0.000 1.059 96 A CA -0.503 51.509 52.037 -0.041 0.000 0.698 96 A CB 1.589 20.582 19.000 -0.011 0.000 1.289 96 A HN 0.092 nan 8.150 nan 0.000 0.404 97 A N 1.333 124.085 122.820 -0.112 0.000 2.486 97 A HA 0.748 5.069 4.320 0.001 0.000 0.300 97 A C -1.111 176.389 177.584 -0.140 0.000 1.048 97 A CA -0.345 51.618 52.037 -0.123 0.000 0.696 97 A CB 0.878 19.814 19.000 -0.107 0.000 1.278 97 A HN 0.774 nan 8.150 nan 0.000 0.405 98 I N 2.570 123.048 120.570 -0.152 0.000 2.354 98 I HA 0.324 4.495 4.170 0.001 0.000 0.286 98 I C -0.654 175.417 176.117 -0.076 0.000 1.007 98 I CA -0.830 60.377 61.300 -0.155 0.000 1.167 98 I CB 1.703 39.544 38.000 -0.264 0.000 1.320 98 I HN 0.308 nan 8.210 nan 0.000 0.458 99 V N 7.541 127.449 119.914 -0.010 0.000 2.406 99 V HA 0.288 4.409 4.120 0.001 0.000 0.272 99 V C 0.207 176.372 176.094 0.118 0.000 1.043 99 V CA -0.556 61.774 62.300 0.051 0.000 0.915 99 V CB 1.442 33.342 31.823 0.128 0.000 0.988 99 V HN 0.395 nan 8.190 nan 0.000 0.466 100 V N 6.442 126.414 119.914 0.096 0.000 2.483 100 V HA 0.588 4.709 4.120 0.001 0.000 0.295 100 V C -0.476 175.749 176.094 0.219 0.000 1.035 100 V CA -0.671 61.689 62.300 0.101 0.000 0.896 100 V CB 1.266 33.106 31.823 0.027 0.000 0.986 100 V HN 0.871 nan 8.190 nan 0.000 0.447 101 Y N 0.817 121.200 120.300 0.140 0.000 2.662 101 Y HA 0.833 5.384 4.550 0.001 0.000 0.335 101 Y C -0.823 175.149 175.900 0.121 0.000 1.066 101 Y CA -1.537 56.654 58.100 0.151 0.000 1.116 101 Y CB 1.550 40.144 38.460 0.223 0.000 1.308 101 Y HN 0.508 nan 8.280 nan 0.000 0.502 102 D N 1.661 122.189 120.400 0.214 0.000 2.349 102 D HA 0.180 4.821 4.640 0.001 0.000 0.232 102 D C 0.754 177.170 176.300 0.193 0.000 1.071 102 D CA -0.672 53.387 54.000 0.098 0.000 0.832 102 D CB 1.272 42.143 40.800 0.118 0.000 1.086 102 D HN 0.788 nan 8.370 nan 0.000 0.504 103 I N 1.502 122.115 120.570 0.073 0.000 2.850 103 I HA -0.087 4.083 4.170 0.001 0.000 0.266 103 I C 1.294 177.486 176.117 0.125 0.000 1.257 103 I CA 1.288 62.685 61.300 0.161 0.000 1.465 103 I CB -0.409 37.644 38.000 0.088 0.000 1.091 103 I HN 0.326 nan 8.210 nan 0.000 0.467 104 T N -2.164 112.448 114.554 0.098 0.000 3.163 104 T HA 0.179 4.530 4.350 0.001 0.000 0.252 104 T C 0.490 175.240 174.700 0.082 0.000 1.056 104 T CA -0.409 61.736 62.100 0.074 0.000 0.947 104 T CB -0.501 68.401 68.868 0.057 0.000 1.016 104 T HN 0.417 nan 8.240 nan 0.000 0.554 105 N N 0.236 119.006 118.700 0.117 0.000 2.594 105 N HA 0.221 4.962 4.740 0.001 0.000 0.280 105 N C 0.508 176.100 175.510 0.136 0.000 1.156 105 N CA -0.174 52.943 53.050 0.112 0.000 0.831 105 N CB 1.815 40.369 38.487 0.112 0.000 1.379 105 N HN -0.029 nan 8.380 nan 0.000 0.536 106 T N 1.215 115.827 114.554 0.095 0.000 2.759 106 T HA -0.122 4.228 4.350 0.001 0.000 0.269 106 T C 0.753 175.513 174.700 0.099 0.000 1.042 106 T CA 1.362 63.520 62.100 0.098 0.000 1.140 106 T CB 0.086 68.989 68.868 0.058 0.000 0.864 106 T HN 0.463 nan 8.240 nan 0.000 0.455 107 D N 0.811 121.252 120.400 0.067 0.000 2.144 107 D HA -0.081 4.559 4.640 0.001 0.000 0.199 107 D C 2.521 178.856 176.300 0.057 0.000 0.984 107 D CA 1.671 55.693 54.000 0.037 0.000 0.834 107 D CB -0.644 40.172 40.800 0.027 0.000 0.955 107 D HN 0.568 nan 8.370 nan 0.000 0.465 108 T N -1.531 113.096 114.554 0.123 0.000 2.867 108 T HA -0.169 4.182 4.350 0.001 0.000 0.268 108 T C 1.921 176.742 174.700 0.201 0.000 1.057 108 T CA 0.478 62.686 62.100 0.180 0.000 1.136 108 T CB -0.546 68.463 68.868 0.236 0.000 0.874 108 T HN 0.045 nan 8.240 nan 0.000 0.466 109 F N 2.788 122.696 119.950 -0.070 0.000 2.113 109 F HA 0.293 4.821 4.527 0.001 0.000 0.297 109 F C 2.626 178.235 175.800 -0.318 0.000 1.103 109 F CA 0.449 58.219 58.000 -0.383 0.000 1.248 109 F CB -1.074 37.578 39.000 -0.580 0.000 0.999 109 F HN 0.270 nan 8.300 nan 0.000 0.475 110 A N 0.429 123.049 122.820 -0.333 0.000 1.908 110 A HA -0.244 4.077 4.320 0.001 0.000 0.218 110 A C 2.257 179.668 177.584 -0.287 0.000 1.181 110 A CA 1.981 53.786 52.037 -0.386 0.000 0.627 110 A CB -0.803 18.072 19.000 -0.208 0.000 0.818 110 A HN 0.373 nan 8.150 nan 0.000 0.445 111 R N 0.095 120.511 120.500 -0.139 0.000 2.081 111 R HA -0.008 4.333 4.340 0.001 0.000 0.235 111 R C 2.173 178.490 176.300 0.029 0.000 1.131 111 R CA 1.830 57.890 56.100 -0.067 0.000 0.960 111 R CB -0.955 29.374 30.300 0.049 0.000 0.856 111 R HN 0.412 nan 8.270 nan 0.000 0.436 112 A N 0.755 123.613 122.820 0.065 0.000 1.908 112 A HA -0.197 4.123 4.320 0.001 0.000 0.218 112 A C 1.976 179.572 177.584 0.021 0.000 1.181 112 A CA 1.856 53.986 52.037 0.156 0.000 0.627 112 A CB -0.445 18.659 19.000 0.173 0.000 0.818 112 A HN 0.401 nan 8.150 nan 0.000 0.445 113 K N -0.279 119.949 120.400 -0.287 0.000 2.103 113 K HA -0.151 4.169 4.320 0.001 0.000 0.207 113 K C 1.716 178.250 176.600 -0.109 0.000 1.048 113 K CA 1.424 57.532 56.287 -0.298 0.000 0.930 113 K CB -0.256 31.862 32.500 -0.637 0.000 0.716 113 K HN 0.422 nan 8.250 nan 0.000 0.444 114 N N 0.211 118.817 118.700 -0.157 0.000 2.120 114 N HA -0.157 4.583 4.740 0.001 0.000 0.188 114 N C 1.505 176.949 175.510 -0.110 0.000 1.024 114 N CA 1.177 54.117 53.050 -0.184 0.000 0.852 114 N CB -0.370 37.922 38.487 -0.324 0.000 1.003 114 N HN 0.324 nan 8.380 nan 0.000 0.424 115 W N 1.006 122.306 121.300 -0.000 0.000 2.358 115 W HA -0.075 4.586 4.660 0.001 0.000 0.303 115 W C 2.223 178.733 176.519 -0.014 0.000 1.208 115 W CA 0.325 57.689 57.345 0.032 0.000 1.274 115 W CB -0.406 29.090 29.460 0.060 0.000 1.138 115 W HN -0.174 nan 8.180 nan 0.000 0.515 116 V N 0.486 120.539 119.914 0.232 0.000 2.295 116 V HA -0.326 3.795 4.120 0.001 0.000 0.246 116 V C 2.220 178.352 176.094 0.063 0.000 1.049 116 V CA 2.003 64.382 62.300 0.132 0.000 1.024 116 V CB -0.882 31.044 31.823 0.171 0.000 0.648 116 V HN 0.013 nan 8.190 nan 0.000 0.447 117 K N 0.469 120.898 120.400 0.048 0.000 2.032 117 K HA -0.222 4.098 4.320 0.001 0.000 0.209 117 K C 2.174 178.774 176.600 -0.000 0.000 1.048 117 K CA 1.972 58.263 56.287 0.007 0.000 0.927 117 K CB -0.406 32.084 32.500 -0.018 0.000 0.712 117 K HN 0.585 nan 8.250 nan 0.000 0.441 118 E N -0.140 120.070 120.200 0.016 0.000 2.077 118 E HA -0.180 4.171 4.350 0.001 0.000 0.193 118 E C 1.879 178.435 176.600 -0.073 0.000 0.989 118 E CA 1.216 57.627 56.400 0.019 0.000 0.800 118 E CB -0.076 29.683 29.700 0.098 0.000 0.746 118 E HN 0.257 nan 8.360 nan 0.000 0.452 119 L N 0.355 121.509 121.223 -0.115 0.000 2.056 119 L HA -0.207 4.134 4.340 0.001 0.000 0.207 119 L C 2.704 179.504 176.870 -0.117 0.000 1.078 119 L CA 1.303 56.006 54.840 -0.228 0.000 0.749 119 L CB -0.390 41.562 42.059 -0.178 0.000 0.901 119 L HN 0.207 nan 8.230 nan 0.000 0.433 120 Q N -0.537 119.226 119.800 -0.061 0.000 2.170 120 Q HA -0.237 4.104 4.340 0.001 0.000 0.203 120 Q C 2.314 178.298 176.000 -0.027 0.000 0.976 120 Q CA 1.496 57.275 55.803 -0.041 0.000 0.858 120 Q CB -0.085 28.633 28.738 -0.033 0.000 0.907 120 Q HN 0.375 nan 8.270 nan 0.000 0.433 121 R N -0.022 120.467 120.500 -0.019 0.000 2.112 121 R HA -0.032 4.308 4.340 0.001 0.000 0.216 121 R C 1.444 177.758 176.300 0.023 0.000 1.080 121 R CA 1.027 57.129 56.100 0.003 0.000 0.996 121 R CB 0.373 30.680 30.300 0.012 0.000 0.902 121 R HN 0.224 nan 8.270 nan 0.000 0.449 122 Q N -0.992 118.822 119.800 0.024 0.000 2.280 122 Q HA 0.324 4.665 4.340 0.001 0.000 0.244 122 Q C -0.261 175.820 176.000 0.135 0.000 0.847 122 Q CA -0.078 55.787 55.803 0.104 0.000 0.945 122 Q CB 1.668 30.532 28.738 0.210 0.000 1.115 122 Q HN 0.194 nan 8.270 nan 0.000 0.513 123 A N 0.966 123.784 122.820 -0.003 0.000 2.257 123 A HA 0.489 4.809 4.320 0.001 0.000 0.289 123 A C 0.139 177.738 177.584 0.026 0.000 1.095 123 A CA -0.473 51.575 52.037 0.019 0.000 0.836 123 A CB 0.591 19.502 19.000 -0.148 0.000 1.111 123 A HN 0.134 nan 8.150 nan 0.000 0.497 124 S N 1.454 117.175 115.700 0.034 0.000 2.573 124 S HA 0.106 4.577 4.470 0.001 0.000 0.297 124 S C -1.718 172.884 174.600 0.005 0.000 1.280 124 S CA -0.020 58.193 58.200 0.021 0.000 1.061 124 S CB 0.066 63.279 63.200 0.020 0.000 0.812 124 S HN 0.554 nan 8.310 nan 0.000 0.500 125 P HA 0.009 nan 4.420 nan 0.000 0.226 125 P C 0.426 177.722 177.300 -0.006 0.000 1.153 125 P CA 0.725 63.824 63.100 -0.002 0.000 0.777 125 P CB 0.104 31.805 31.700 0.002 0.000 0.794 126 N N -0.782 117.918 118.700 0.001 0.000 2.230 126 N HA 0.091 4.831 4.740 0.001 0.000 0.202 126 N C 0.592 176.099 175.510 -0.006 0.000 1.119 126 N CA -0.316 52.733 53.050 -0.000 0.000 0.851 126 N CB 0.205 38.700 38.487 0.013 0.000 0.990 126 N HN 0.236 nan 8.380 nan 0.000 0.497 127 I N 1.749 122.311 120.570 -0.013 0.000 2.845 127 I HA -0.123 4.048 4.170 0.001 0.000 0.296 127 I C -0.259 175.834 176.117 -0.040 0.000 1.216 127 I CA 0.221 61.506 61.300 -0.026 0.000 1.438 127 I CB 0.680 38.655 38.000 -0.042 0.000 1.342 127 I HN -0.268 nan 8.210 nan 0.000 0.577 128 V N 9.073 128.957 119.914 -0.051 0.000 2.385 128 V HA 0.279 4.400 4.120 0.001 0.000 0.269 128 V C 0.264 176.315 176.094 -0.073 0.000 1.043 128 V CA -0.250 62.012 62.300 -0.064 0.000 0.906 128 V CB 0.948 32.721 31.823 -0.082 0.000 0.995 128 V HN 0.430 nan 8.190 nan 0.000 0.467 129 I N 4.599 125.131 120.570 -0.064 0.000 2.362 129 I HA 0.693 4.863 4.170 0.001 0.000 0.289 129 I C 0.349 176.437 176.117 -0.048 0.000 0.994 129 I CA -0.344 60.921 61.300 -0.059 0.000 1.158 129 I CB 1.673 39.649 38.000 -0.040 0.000 1.315 129 I HN 0.641 nan 8.210 nan 0.000 0.451 130 A N 6.645 129.426 122.820 -0.065 0.000 2.337 130 A HA 0.764 5.085 4.320 0.001 0.000 0.329 130 A C -1.073 176.531 177.584 0.033 0.000 1.146 130 A CA -0.526 51.487 52.037 -0.040 0.000 0.800 130 A CB 1.358 20.275 19.000 -0.139 0.000 1.220 130 A HN 0.620 nan 8.150 nan 0.000 0.472 131 L N 2.363 123.682 121.223 0.159 0.000 2.282 131 L HA 0.715 5.055 4.340 0.001 0.000 0.288 131 L C 0.180 177.258 176.870 0.347 0.000 1.033 131 L CA -0.013 55.009 54.840 0.303 0.000 0.807 131 L CB 1.241 43.544 42.059 0.406 0.000 1.209 131 L HN 0.778 nan 8.230 nan 0.000 0.423 132 A N 3.923 126.863 122.820 0.200 0.000 2.267 132 A HA 0.667 4.988 4.320 0.001 0.000 0.315 132 A C 0.301 177.793 177.584 -0.153 0.000 1.297 132 A CA -0.119 51.935 52.037 0.028 0.000 0.865 132 A CB 0.503 19.457 19.000 -0.076 0.000 1.165 132 A HN 0.883 nan 8.150 nan 0.000 0.513 133 G N 2.508 111.187 108.800 -0.202 0.000 2.621 133 G HA2 0.354 4.314 3.960 0.001 0.000 0.306 133 G HA3 0.354 4.314 3.960 0.001 0.000 0.306 133 G C 0.032 174.686 174.900 -0.410 0.000 0.893 133 G CA -0.272 44.380 45.100 -0.745 0.000 1.486 133 G HN 0.716 nan 8.290 nan 0.000 0.477 134 N N 1.111 119.575 118.700 -0.393 0.000 2.434 134 N HA 0.270 5.010 4.740 0.001 0.000 0.266 134 N C 0.752 176.197 175.510 -0.109 0.000 1.223 134 N CA -0.491 52.455 53.050 -0.172 0.000 0.972 134 N CB 0.446 38.874 38.487 -0.098 0.000 1.207 134 N HN 0.439 nan 8.380 nan 0.000 0.525 135 K N -0.859 119.506 120.400 -0.058 0.000 3.167 135 K HA -0.203 4.118 4.320 0.001 0.000 0.272 135 K C 0.338 176.915 176.600 -0.038 0.000 1.137 135 K CA 0.542 56.810 56.287 -0.031 0.000 0.800 135 K CB -1.961 30.544 32.500 0.008 0.000 1.253 135 K HN 0.538 nan 8.250 nan 0.000 0.497 136 A N 1.583 124.369 122.820 -0.056 0.000 2.070 136 A HA -0.201 4.119 4.320 0.001 0.000 0.220 136 A C 1.867 179.425 177.584 -0.044 0.000 1.159 136 A CA 1.785 53.796 52.037 -0.044 0.000 0.656 136 A CB -0.262 18.706 19.000 -0.054 0.000 0.800 136 A HN 0.632 nan 8.150 nan 0.000 0.453 137 D N 0.123 120.486 120.400 -0.061 0.000 2.351 137 D HA -0.116 4.524 4.640 0.001 0.000 0.216 137 D C 1.085 177.363 176.300 -0.036 0.000 0.968 137 D CA 0.685 54.648 54.000 -0.062 0.000 0.899 137 D CB -0.293 40.448 40.800 -0.098 0.000 0.907 137 D HN 0.510 nan 8.370 nan 0.000 0.514 138 L N 0.470 121.681 121.223 -0.020 0.000 2.848 138 L HA 0.330 4.671 4.340 0.001 0.000 0.240 138 L C 2.105 178.979 176.870 0.006 0.000 1.232 138 L CA -0.268 54.572 54.840 -0.001 0.000 1.031 138 L CB 0.246 42.313 42.059 0.014 0.000 1.338 138 L HN -0.058 nan 8.230 nan 0.000 0.509 139 A N -0.361 122.459 122.820 -0.000 0.000 2.186 139 A HA -0.147 4.174 4.320 0.001 0.000 0.219 139 A C 2.368 179.958 177.584 0.009 0.000 1.159 139 A CA 1.527 53.569 52.037 0.007 0.000 0.680 139 A CB -0.234 18.765 19.000 -0.001 0.000 0.787 139 A HN 0.422 nan 8.150 nan 0.000 0.467 140 S N -0.223 115.481 115.700 0.006 0.000 2.419 140 S HA -0.069 4.402 4.470 0.001 0.000 0.233 140 S C 1.367 175.975 174.600 0.014 0.000 1.016 140 S CA 1.184 59.388 58.200 0.008 0.000 0.974 140 S CB -0.015 63.189 63.200 0.007 0.000 0.786 140 S HN 0.488 nan 8.310 nan 0.000 0.492 141 K N 1.115 121.527 120.400 0.019 0.000 2.514 141 K HA 0.193 4.514 4.320 0.001 0.000 0.207 141 K C 0.184 176.802 176.600 0.030 0.000 1.035 141 K CA -0.213 56.088 56.287 0.024 0.000 1.113 141 K CB 0.116 32.632 32.500 0.027 0.000 0.846 141 K HN 0.272 nan 8.250 nan 0.000 0.491 142 R N 0.690 121.208 120.500 0.029 0.000 2.523 142 R HA -0.031 4.309 4.340 0.001 0.000 0.281 142 R C 0.502 176.822 176.300 0.033 0.000 0.969 142 R CA 0.675 56.798 56.100 0.037 0.000 1.093 142 R CB 0.461 30.783 30.300 0.037 0.000 0.917 142 R HN 0.147 nan 8.270 nan 0.000 0.408 143 A N 4.681 127.524 122.820 0.039 0.000 2.211 143 A HA 0.195 4.515 4.320 0.001 0.000 0.208 143 A C -0.164 177.418 177.584 -0.003 0.000 1.250 143 A CA -0.101 51.951 52.037 0.026 0.000 0.935 143 A CB 0.725 19.748 19.000 0.038 0.000 0.982 143 A HN 0.415 nan 8.150 nan 0.000 0.490 144 V N 2.802 122.709 119.914 -0.011 0.000 2.328 144 V HA 0.281 4.402 4.120 0.001 0.000 0.278 144 V C -0.802 175.252 176.094 -0.067 0.000 1.021 144 V CA -0.950 61.270 62.300 -0.133 0.000 0.838 144 V CB 1.198 32.856 31.823 -0.275 0.000 0.999 144 V HN 0.328 nan 8.190 nan 0.000 0.447 145 E N 2.927 123.080 120.200 -0.078 0.000 2.344 145 E HA 0.063 4.414 4.350 0.001 0.000 0.270 145 E C 0.665 177.291 176.600 0.044 0.000 1.021 145 E CA -0.121 56.289 56.400 0.016 0.000 0.887 145 E CB 0.831 30.541 29.700 0.017 0.000 0.997 145 E HN 0.640 nan 8.360 nan 0.000 0.429 146 F N 3.265 123.239 119.950 0.041 0.000 2.126 146 F HA -0.298 4.229 4.527 0.001 0.000 0.299 146 F C 2.396 178.270 175.800 0.124 0.000 1.096 146 F CA 2.058 60.151 58.000 0.155 0.000 1.255 146 F CB 0.188 39.282 39.000 0.157 0.000 0.997 146 F HN 0.531 nan 8.300 nan 0.000 0.479 147 Q N 0.320 120.281 119.800 0.269 0.000 2.077 147 Q HA -0.328 4.012 4.340 0.001 0.000 0.206 147 Q C 2.348 178.341 176.000 -0.011 0.000 0.989 147 Q CA 2.315 58.210 55.803 0.152 0.000 0.853 147 Q CB -0.435 28.381 28.738 0.131 0.000 0.907 147 Q HN 0.676 nan 8.270 nan 0.000 0.418 148 E N -0.761 119.405 120.200 -0.057 0.000 2.051 148 E HA -0.209 4.142 4.350 0.001 0.000 0.192 148 E C 1.822 178.337 176.600 -0.142 0.000 0.991 148 E CA 1.017 57.367 56.400 -0.083 0.000 0.799 148 E CB -0.154 29.486 29.700 -0.100 0.000 0.748 148 E HN 0.470 nan 8.360 nan 0.000 0.449 149 A N 0.925 123.513 122.820 -0.387 0.000 1.930 149 A HA -0.242 4.079 4.320 0.001 0.000 0.217 149 A C 2.125 179.268 177.584 -0.734 0.000 1.175 149 A CA 1.628 53.302 52.037 -0.604 0.000 0.627 149 A CB -0.604 17.815 19.000 -0.968 0.000 0.815 149 A HN 0.396 nan 8.150 nan 0.000 0.443 150 Q N -0.496 118.912 119.800 -0.655 0.000 2.061 150 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 150 Q C 2.215 178.130 176.000 -0.142 0.000 0.984 150 Q CA 1.777 57.381 55.803 -0.331 0.000 0.846 150 Q CB -0.334 28.293 28.738 -0.184 0.000 0.902 150 Q HN 0.611 nan 8.270 nan 0.000 0.421 151 A N -0.182 122.588 122.820 -0.084 0.000 1.930 151 A HA -0.206 4.115 4.320 0.001 0.000 0.217 151 A C 1.872 179.442 177.584 -0.022 0.000 1.175 151 A CA 1.346 53.367 52.037 -0.026 0.000 0.627 151 A CB -1.003 18.000 19.000 0.005 0.000 0.815 151 A HN 0.687 nan 8.150 nan 0.000 0.443 152 Y N 0.802 121.031 120.300 -0.119 0.000 2.128 152 Y HA -0.147 4.403 4.550 0.001 0.000 0.284 152 Y C 2.590 178.417 175.900 -0.122 0.000 1.154 152 Y CA 1.457 59.493 58.100 -0.108 0.000 1.149 152 Y CB -0.586 37.833 38.460 -0.070 0.000 0.976 152 Y HN 0.295 nan 8.280 nan 0.000 0.505 153 A N 0.156 122.809 122.820 -0.278 0.000 1.898 153 A HA -0.170 4.150 4.320 0.001 0.000 0.216 153 A C 1.969 179.426 177.584 -0.211 0.000 1.181 153 A CA 1.864 53.731 52.037 -0.283 0.000 0.620 153 A CB -0.852 18.081 19.000 -0.112 0.000 0.819 153 A HN 0.562 nan 8.150 nan 0.000 0.442 154 D N 0.524 120.845 120.400 -0.132 0.000 2.104 154 D HA -0.141 4.499 4.640 0.001 0.000 0.194 154 D C 1.219 177.448 176.300 -0.118 0.000 0.994 154 D CA 1.509 55.459 54.000 -0.085 0.000 0.830 154 D CB -0.501 40.275 40.800 -0.040 0.000 0.959 154 D HN 0.376 nan 8.370 nan 0.000 0.452 155 D N 0.257 120.565 120.400 -0.154 0.000 2.218 155 D HA -0.083 4.558 4.640 0.001 0.000 0.204 155 D C 1.139 177.321 176.300 -0.196 0.000 0.976 155 D CA 0.672 54.581 54.000 -0.152 0.000 0.853 155 D CB -0.162 40.557 40.800 -0.134 0.000 0.939 155 D HN 0.252 nan 8.370 nan 0.000 0.481 156 N N -0.261 118.263 118.700 -0.292 0.000 2.187 156 N HA 0.010 4.751 4.740 0.001 0.000 0.212 156 N C -0.477 174.922 175.510 -0.184 0.000 1.152 156 N CA 0.071 52.954 53.050 -0.278 0.000 0.872 156 N CB 0.872 39.081 38.487 -0.464 0.000 1.025 156 N HN -0.198 nan 8.380 nan 0.000 0.514 157 S N 0.723 116.339 115.700 -0.141 0.000 3.682 157 S HA -0.158 4.313 4.470 0.001 0.000 0.354 157 S C 0.036 174.589 174.600 -0.077 0.000 1.034 157 S CA 0.450 58.597 58.200 -0.088 0.000 1.084 157 S CB -1.748 61.411 63.200 -0.069 0.000 0.903 157 S HN 0.330 nan 8.310 nan 0.000 0.470 158 L N 0.557 121.728 121.223 -0.087 0.000 2.334 158 L HA 0.550 4.890 4.340 0.001 0.000 0.275 158 L C 0.712 177.592 176.870 0.016 0.000 1.036 158 L CA -0.913 53.901 54.840 -0.044 0.000 0.807 158 L CB 0.805 42.831 42.059 -0.055 0.000 1.231 158 L HN 0.195 nan 8.230 nan 0.000 0.438 159 L N 2.633 123.870 121.223 0.024 0.000 2.416 159 L HA 0.238 4.579 4.340 0.001 0.000 0.272 159 L C -0.651 176.309 176.870 0.150 0.000 1.161 159 L CA 0.370 55.238 54.840 0.048 0.000 0.845 159 L CB 0.432 42.483 42.059 -0.013 0.000 1.119 159 L HN 0.394 nan 8.230 nan 0.000 0.464 160 F N 4.665 124.604 119.950 -0.017 0.000 2.581 160 F HA 0.700 5.227 4.527 0.001 0.000 0.311 160 F C -0.976 174.841 175.800 0.029 0.000 1.113 160 F CA -0.916 57.084 58.000 -0.000 0.000 0.935 160 F CB 1.602 40.591 39.000 -0.019 0.000 1.232 160 F HN 0.329 nan 8.300 nan 0.000 0.445 161 M N 3.976 123.117 119.600 -0.766 0.000 2.520 161 M HA 0.325 4.805 4.480 0.001 0.000 0.283 161 M C -1.196 174.691 176.300 -0.689 0.000 1.237 161 M CA -0.680 54.194 55.300 -0.710 0.000 0.885 161 M CB 2.991 35.420 32.600 -0.285 0.000 1.727 161 M HN 0.549 nan 8.290 nan 0.000 0.468 162 E N 1.370 121.337 120.200 -0.388 0.000 2.331 162 E HA 0.471 4.822 4.350 0.001 0.000 0.272 162 E C -0.542 175.974 176.600 -0.141 0.000 1.036 162 E CA -0.168 56.135 56.400 -0.161 0.000 0.864 162 E CB 1.502 31.212 29.700 0.017 0.000 1.035 162 E HN 0.662 nan 8.360 nan 0.000 0.408 163 T N -1.204 113.276 114.554 -0.123 0.000 2.865 163 T HA 0.575 4.926 4.350 0.001 0.000 0.294 163 T C -0.586 174.064 174.700 -0.083 0.000 1.119 163 T CA -0.920 61.123 62.100 -0.095 0.000 1.007 163 T CB 1.860 70.677 68.868 -0.085 0.000 1.225 163 T HN 0.240 nan 8.240 nan 0.000 0.515 164 S N -0.680 114.976 115.700 -0.073 0.000 2.668 164 S HA 0.605 5.076 4.470 0.001 0.000 0.277 164 S C 0.972 175.514 174.600 -0.096 0.000 1.170 164 S CA -0.136 58.006 58.200 -0.096 0.000 0.994 164 S CB 0.969 64.092 63.200 -0.127 0.000 1.051 164 S HN 1.213 nan 8.310 nan 0.000 0.484 165 A N 4.694 127.472 122.820 -0.071 0.000 2.015 165 A HA 0.027 4.348 4.320 0.001 0.000 0.219 165 A C 1.928 179.327 177.584 -0.308 0.000 1.163 165 A CA 1.496 53.523 52.037 -0.016 0.000 0.646 165 A CB -0.349 18.779 19.000 0.213 0.000 0.806 165 A HN 0.811 nan 8.150 nan 0.000 0.448 166 K N -0.374 119.584 120.400 -0.736 0.000 2.044 166 K HA -0.102 4.218 4.320 0.001 0.000 0.204 166 K C 1.905 178.187 176.600 -0.531 0.000 1.049 166 K CA 1.776 57.302 56.287 -1.267 0.000 0.945 166 K CB -0.167 31.611 32.500 -1.203 0.000 0.724 166 K HN 0.546 nan 8.250 nan 0.000 0.440 167 T N -2.887 111.478 114.554 -0.315 0.000 3.107 167 T HA 0.319 4.670 4.350 0.001 0.000 0.249 167 T C 0.962 175.595 174.700 -0.111 0.000 1.096 167 T CA 0.491 62.486 62.100 -0.175 0.000 1.012 167 T CB 0.361 69.149 68.868 -0.133 0.000 0.977 167 T HN 0.318 nan 8.240 nan 0.000 0.527 168 A N 0.926 123.683 122.820 -0.105 0.000 3.153 168 A HA -0.230 4.090 4.320 0.001 0.000 0.265 168 A C 0.692 178.264 177.584 -0.020 0.000 1.212 168 A CA 1.088 53.106 52.037 -0.032 0.000 1.018 168 A CB -2.719 16.279 19.000 -0.003 0.000 1.130 168 A HN 0.761 nan 8.150 nan 0.000 0.873 169 M N 0.273 119.842 119.600 -0.051 0.000 2.409 169 M HA 0.046 4.527 4.480 0.001 0.000 0.376 169 M C 0.947 177.223 176.300 -0.040 0.000 1.631 169 M CA 1.653 56.923 55.300 -0.049 0.000 0.987 169 M CB -0.387 32.172 32.600 -0.068 0.000 2.090 169 M HN 0.553 nan 8.290 nan 0.000 0.474 170 N N 1.922 120.605 118.700 -0.028 0.000 2.863 170 N HA -0.186 4.555 4.740 0.001 0.000 0.245 170 N C 0.521 176.029 175.510 -0.003 0.000 1.001 170 N CA 1.025 54.057 53.050 -0.030 0.000 0.901 170 N CB -1.450 36.994 38.487 -0.073 0.000 1.124 170 N HN 0.559 nan 8.380 nan 0.000 0.582 171 V N 0.967 120.906 119.914 0.043 0.000 2.270 171 V HA -0.163 3.957 4.120 0.001 0.000 0.245 171 V C 2.334 178.538 176.094 0.183 0.000 1.043 171 V CA 2.171 64.544 62.300 0.122 0.000 1.014 171 V CB -0.429 31.490 31.823 0.160 0.000 0.645 171 V HN 0.514 nan 8.190 nan 0.000 0.447 172 N N -0.004 118.811 118.700 0.191 0.000 2.069 172 N HA -0.240 4.501 4.740 0.001 0.000 0.191 172 N C 1.857 177.455 175.510 0.146 0.000 1.031 172 N CA 1.874 55.066 53.050 0.237 0.000 0.852 172 N CB 0.084 38.691 38.487 0.201 0.000 1.018 172 N HN 0.524 nan 8.380 nan 0.000 0.423 173 E N 1.078 121.325 120.200 0.077 0.000 2.058 173 E HA -0.133 4.217 4.350 0.001 0.000 0.194 173 E C 1.967 178.562 176.600 -0.010 0.000 0.997 173 E CA 0.887 57.306 56.400 0.031 0.000 0.801 173 E CB -0.236 29.463 29.700 -0.001 0.000 0.746 173 E HN 0.421 nan 8.360 nan 0.000 0.450 174 I N -0.556 119.976 120.570 -0.063 0.000 2.315 174 I HA -0.250 3.920 4.170 0.001 0.000 0.248 174 I C 1.439 177.389 176.117 -0.278 0.000 1.117 174 I CA 1.029 62.216 61.300 -0.188 0.000 1.404 174 I CB 0.060 37.896 38.000 -0.273 0.000 1.071 174 I HN 0.072 nan 8.210 nan 0.000 0.419 175 F N -0.375 119.376 119.950 -0.331 0.000 2.206 175 F HA -0.198 4.330 4.527 0.001 0.000 0.298 175 F C 2.353 178.106 175.800 -0.079 0.000 1.090 175 F CA 0.959 58.700 58.000 -0.432 0.000 1.323 175 F CB -0.375 37.977 39.000 -1.081 0.000 1.028 175 F HN 0.028 nan 8.300 nan 0.000 0.492 176 M N -0.178 119.522 119.600 0.167 0.000 2.175 176 M HA -0.093 4.388 4.480 0.001 0.000 0.264 176 M C 2.547 178.906 176.300 0.099 0.000 1.063 176 M CA 1.476 56.881 55.300 0.175 0.000 1.119 176 M CB -1.761 30.926 32.600 0.145 0.000 1.377 176 M HN 0.167 nan 8.290 nan 0.000 0.415 177 A N 0.373 123.214 122.820 0.035 0.000 1.933 177 A HA -0.134 4.186 4.320 0.001 0.000 0.218 177 A C 2.287 179.865 177.584 -0.010 0.000 1.175 177 A CA 1.389 53.426 52.037 0.000 0.000 0.628 177 A CB -0.838 18.143 19.000 -0.031 0.000 0.814 177 A HN 0.444 nan 8.150 nan 0.000 0.444 178 I N -0.293 120.263 120.570 -0.025 0.000 2.179 178 I HA -0.270 3.901 4.170 0.001 0.000 0.242 178 I C 2.977 179.135 176.117 0.068 0.000 1.088 178 I CA 1.048 62.335 61.300 -0.021 0.000 1.357 178 I CB -0.319 37.609 38.000 -0.121 0.000 1.051 178 I HN 0.346 nan 8.210 nan 0.000 0.409 179 A N 0.701 123.657 122.820 0.226 0.000 1.940 179 A HA -0.251 4.070 4.320 0.001 0.000 0.219 179 A C 2.298 179.870 177.584 -0.021 0.000 1.176 179 A CA 1.805 53.913 52.037 0.119 0.000 0.631 179 A CB -0.477 18.631 19.000 0.180 0.000 0.814 179 A HN 0.353 nan 8.150 nan 0.000 0.446 180 K N -0.632 119.775 120.400 0.012 0.000 2.155 180 K HA -0.063 4.258 4.320 0.001 0.000 0.203 180 K C 2.393 178.973 176.600 -0.034 0.000 1.052 180 K CA 1.467 57.750 56.287 -0.007 0.000 0.948 180 K CB -0.168 32.338 32.500 0.011 0.000 0.728 180 K HN 0.464 nan 8.250 nan 0.000 0.448 181 K N 1.201 121.573 120.400 -0.047 0.000 2.296 181 K HA 0.062 4.383 4.320 0.001 0.000 0.200 181 K C 0.926 177.470 176.600 -0.093 0.000 1.048 181 K CA 0.632 56.884 56.287 -0.057 0.000 0.966 181 K CB -0.706 31.763 32.500 -0.052 0.000 0.754 181 K HN 0.062 nan 8.250 nan 0.000 0.466 182 L N 1.698 122.818 121.223 -0.171 0.000 2.461 182 L HA 0.184 4.525 4.340 0.001 0.000 0.272 182 L C -1.739 175.039 176.870 -0.152 0.000 1.197 182 L CA -1.933 52.733 54.840 -0.289 0.000 0.836 182 L CB 0.585 42.179 42.059 -0.775 0.000 1.105 182 L HN 0.229 nan 8.230 nan 0.000 0.477 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 63.137 63.100 0.061 0.000 0.800 183 P CB 0.000 31.759 31.700 0.099 0.000 0.726