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 2o70_1_D DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSI 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.354 176.300 0.090 0.000 2.045 2 D CA 0.000 54.036 54.000 0.061 0.000 0.868 2 D CB 0.000 40.832 40.800 0.053 0.000 0.688 3 I N 4.079 124.703 120.570 0.089 0.000 2.335 3 I HA -0.140 4.031 4.170 0.001 0.000 0.251 3 I C 1.543 177.739 176.117 0.132 0.000 1.129 3 I CA 1.673 63.046 61.300 0.122 0.000 1.402 3 I CB -0.265 37.798 38.000 0.105 0.000 1.069 3 I HN 0.451 nan 8.210 nan 0.000 0.424 4 N N -0.916 117.840 118.700 0.094 0.000 2.244 4 N HA -0.140 4.600 4.740 0.001 0.000 0.183 4 N C 1.827 177.395 175.510 0.098 0.000 1.016 4 N CA 1.365 54.463 53.050 0.080 0.000 0.866 4 N CB -0.084 38.435 38.487 0.053 0.000 0.980 4 N HN 0.197 nan 8.380 nan 0.000 0.430 5 V N 0.426 120.403 119.914 0.105 0.000 2.270 5 V HA -0.195 3.925 4.120 0.001 0.000 0.245 5 V C 2.242 178.447 176.094 0.184 0.000 1.043 5 V CA 1.303 63.673 62.300 0.118 0.000 1.014 5 V CB -0.580 31.301 31.823 0.096 0.000 0.645 5 V HN 0.127 nan 8.190 nan 0.000 0.447 6 V N 0.859 120.913 119.914 0.234 0.000 2.250 6 V HA -0.326 3.794 4.120 0.001 0.000 0.250 6 V C 2.332 178.665 176.094 0.398 0.000 1.060 6 V CA 2.429 64.956 62.300 0.379 0.000 1.030 6 V CB -0.960 31.104 31.823 0.402 0.000 0.643 6 V HN 0.587 nan 8.190 nan 0.000 0.445 7 N N 0.278 119.140 118.700 0.271 0.000 2.272 7 N HA -0.104 4.636 4.740 0.001 0.000 0.185 7 N C 1.509 177.078 175.510 0.097 0.000 1.014 7 N CA 1.526 54.660 53.050 0.140 0.000 0.870 7 N CB -0.320 38.195 38.487 0.046 0.000 0.975 7 N HN 0.560 nan 8.380 nan 0.000 0.433 8 A N -0.113 122.793 122.820 0.144 0.000 2.275 8 A HA 0.158 4.479 4.320 0.001 0.000 0.212 8 A C 0.364 178.065 177.584 0.194 0.000 1.201 8 A CA -0.238 51.874 52.037 0.126 0.000 0.843 8 A CB 0.060 19.114 19.000 0.091 0.000 0.873 8 A HN 0.009 nan 8.150 nan 0.000 0.492 9 L N 0.653 122.058 121.223 0.303 0.000 2.416 9 L HA 0.432 4.772 4.340 0.001 0.000 0.272 9 L C 0.970 178.079 176.870 0.399 0.000 1.161 9 L CA -0.335 54.711 54.840 0.344 0.000 0.845 9 L CB 0.308 42.660 42.059 0.489 0.000 1.119 9 L HN 0.314 nan 8.230 nan 0.000 0.464 10 A N 3.805 126.743 122.820 0.197 0.000 2.448 10 A HA 0.114 4.435 4.320 0.001 0.000 0.239 10 A C 0.975 178.452 177.584 -0.178 0.000 1.080 10 A CA 0.287 52.351 52.037 0.044 0.000 0.779 10 A CB -0.293 18.621 19.000 -0.144 0.000 1.026 10 A HN 0.823 nan 8.150 nan 0.000 0.499 11 Y N -0.639 119.248 120.300 -0.689 0.000 2.207 11 Y HA -0.196 4.355 4.550 0.001 0.000 0.287 11 Y C 1.666 177.310 175.900 -0.428 0.000 1.156 11 Y CA 1.821 59.193 58.100 -1.213 0.000 1.182 11 Y CB -0.610 36.813 38.460 -1.729 0.000 0.979 11 Y HN 0.762 nan 8.280 nan 0.000 0.521 12 E N 0.606 120.438 120.200 -0.613 0.000 2.085 12 E HA -0.194 4.156 4.350 0.001 0.000 0.194 12 E C 1.657 178.203 176.600 -0.090 0.000 0.994 12 E CA 1.447 57.690 56.400 -0.262 0.000 0.801 12 E CB -0.164 29.335 29.700 -0.334 0.000 0.743 12 E HN 0.610 nan 8.360 nan 0.000 0.453 13 D N -0.086 120.271 120.400 -0.071 0.000 2.162 13 D HA -0.110 4.531 4.640 0.001 0.000 0.203 13 D C 1.687 178.061 176.300 0.122 0.000 0.967 13 D CA 0.519 54.530 54.000 0.019 0.000 0.840 13 D CB -0.229 40.590 40.800 0.032 0.000 0.972 13 D HN 0.090 nan 8.370 nan 0.000 0.482 14 F N 1.729 121.722 119.950 0.071 0.000 2.095 14 F HA -0.238 4.290 4.527 0.001 0.000 0.298 14 F C 2.258 178.206 175.800 0.246 0.000 1.104 14 F CA 1.135 59.295 58.000 0.267 0.000 1.232 14 F CB -0.109 39.064 39.000 0.289 0.000 0.987 14 F HN -0.240 nan 8.300 nan 0.000 0.475 15 V N 0.296 120.366 119.914 0.260 0.000 2.358 15 V HA -0.302 3.818 4.120 0.001 0.000 0.246 15 V C 2.304 178.418 176.094 0.033 0.000 1.047 15 V CA 2.111 64.499 62.300 0.147 0.000 1.035 15 V CB -0.656 31.241 31.823 0.123 0.000 0.658 15 V HN 0.261 nan 8.190 nan 0.000 0.452 16 K N -0.545 119.855 120.400 0.001 0.000 2.097 16 K HA -0.188 4.132 4.320 0.001 0.000 0.206 16 K C 2.055 178.582 176.600 -0.123 0.000 1.049 16 K CA 1.463 57.719 56.287 -0.051 0.000 0.933 16 K CB -0.267 32.202 32.500 -0.051 0.000 0.717 16 K HN 0.275 nan 8.250 nan 0.000 0.442 17 L N -0.529 120.575 121.223 -0.198 0.000 2.068 17 L HA -0.010 4.330 4.340 0.001 0.000 0.204 17 L C 1.249 177.769 176.870 -0.583 0.000 1.076 17 L CA 1.707 56.281 54.840 -0.444 0.000 0.753 17 L CB -0.025 41.647 42.059 -0.645 0.000 0.910 17 L HN 0.028 nan 8.230 nan 0.000 0.439 18 F N -1.035 118.737 119.950 -0.297 0.000 2.653 18 F HA 0.340 4.868 4.527 0.001 0.000 0.304 18 F C 2.115 177.810 175.800 -0.174 0.000 1.092 18 F CA 0.308 58.126 58.000 -0.303 0.000 1.279 18 F CB -0.528 38.136 39.000 -0.560 0.000 1.044 18 F HN 0.060 nan 8.300 nan 0.000 0.564 19 G N -0.211 108.586 108.800 -0.005 0.000 2.498 19 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 19 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 19 G C 1.276 176.174 174.900 -0.002 0.000 1.119 19 G CA 0.577 45.684 45.100 0.011 0.000 0.766 19 G HN 0.393 nan 8.290 nan 0.000 0.552 20 N N 0.201 118.888 118.700 -0.021 0.000 2.235 20 N HA 0.043 4.783 4.740 0.001 0.000 0.231 20 N C 2.038 177.538 175.510 -0.017 0.000 1.177 20 N CA 0.271 53.304 53.050 -0.029 0.000 0.874 20 N CB 0.792 39.251 38.487 -0.046 0.000 1.097 20 N HN 0.153 nan 8.380 nan 0.000 0.518 21 V N -1.603 118.319 119.914 0.014 0.000 2.759 21 V HA 0.084 4.204 4.120 0.001 0.000 0.256 21 V C 0.715 176.831 176.094 0.037 0.000 1.080 21 V CA 0.860 63.180 62.300 0.033 0.000 1.101 21 V CB -0.314 31.553 31.823 0.074 0.000 0.698 21 V HN -0.104 nan 8.190 nan 0.000 0.477 22 V N 1.517 121.450 119.914 0.031 0.000 2.378 22 V HA 0.413 4.534 4.120 0.001 0.000 0.288 22 V C -0.006 176.066 176.094 -0.036 0.000 1.016 22 V CA -0.721 61.603 62.300 0.041 0.000 0.840 22 V CB 1.192 33.062 31.823 0.079 0.000 0.994 22 V HN 0.534 nan 8.190 nan 0.000 0.431 23 E N 5.059 125.165 120.200 -0.156 0.000 2.729 23 E HA -0.042 4.308 4.350 0.001 0.000 0.246 23 E C 0.612 177.077 176.600 -0.225 0.000 0.984 23 E CA 0.700 56.922 56.400 -0.296 0.000 0.951 23 E CB -0.152 29.141 29.700 -0.679 0.000 0.914 23 E HN 0.574 nan 8.360 nan 0.000 0.509 24 K N 2.342 122.669 120.400 -0.122 0.000 3.088 24 K HA -0.218 4.102 4.320 0.001 0.000 0.273 24 K C -0.878 175.704 176.600 -0.031 0.000 1.111 24 K CA 0.830 57.076 56.287 -0.068 0.000 0.803 24 K CB -2.113 30.346 32.500 -0.069 0.000 1.226 24 K HN 0.504 nan 8.250 nan 0.000 0.485 25 C N 0.622 119.911 119.300 -0.017 0.000 3.276 25 C HA 0.166 4.626 4.460 0.001 0.000 0.226 25 C C -0.714 174.292 174.990 0.026 0.000 1.502 25 C CA -1.142 57.889 59.018 0.022 0.000 1.488 25 C CB 0.210 27.980 27.740 0.051 0.000 2.014 25 C HN 0.316 nan 8.230 nan 0.000 0.492 26 P HA -0.140 nan 4.420 nan 0.000 0.222 26 P C 1.602 178.917 177.300 0.024 0.000 1.147 26 P CA 0.890 64.004 63.100 0.024 0.000 0.790 26 P CB 0.236 31.947 31.700 0.019 0.000 0.780 27 L N -0.481 120.755 121.223 0.021 0.000 2.127 27 L HA -0.147 4.194 4.340 0.001 0.000 0.211 27 L C 2.336 179.158 176.870 -0.082 0.000 1.089 27 L CA 1.692 56.535 54.840 0.004 0.000 0.757 27 L CB -1.050 41.041 42.059 0.054 0.000 0.899 27 L HN -0.174 nan 8.230 nan 0.000 0.434 28 I N -0.655 119.876 120.570 -0.066 0.000 2.163 28 I HA -0.267 3.903 4.170 0.001 0.000 0.240 28 I C 2.686 178.715 176.117 -0.147 0.000 1.081 28 I CA 1.378 62.559 61.300 -0.199 0.000 1.353 28 I CB -0.685 37.315 38.000 -0.001 0.000 1.054 28 I HN 0.513 nan 8.210 nan 0.000 0.407 29 S N 1.718 117.428 115.700 0.017 0.000 2.370 29 S HA -0.215 4.255 4.470 0.001 0.000 0.226 29 S C 2.269 177.039 174.600 0.283 0.000 1.033 29 S CA 1.139 59.441 58.200 0.169 0.000 1.011 29 S CB -0.676 62.616 63.200 0.153 0.000 0.852 29 S HN 0.408 nan 8.310 nan 0.000 0.457 30 A N 2.202 125.102 122.820 0.133 0.000 1.908 30 A HA 0.243 4.563 4.320 0.001 0.000 0.218 30 A C 2.585 180.185 177.584 0.027 0.000 1.181 30 A CA 2.007 54.100 52.037 0.092 0.000 0.627 30 A CB -1.553 17.449 19.000 0.003 0.000 0.818 30 A HN 0.964 nan 8.150 nan 0.000 0.445 31 A N 0.677 123.426 122.820 -0.119 0.000 1.873 31 A HA -0.082 4.238 4.320 0.001 0.000 0.215 31 A C 2.128 179.633 177.584 -0.132 0.000 1.186 31 A CA 1.537 53.441 52.037 -0.222 0.000 0.616 31 A CB -0.835 17.764 19.000 -0.669 0.000 0.823 31 A HN 1.024 nan 8.150 nan 0.000 0.442 32 I N -4.484 116.078 120.570 -0.014 0.000 2.614 32 I HA -0.122 4.049 4.170 0.001 0.000 0.258 32 I C 2.178 178.414 176.117 0.197 0.000 1.189 32 I CA 1.208 62.641 61.300 0.222 0.000 1.462 32 I CB -0.387 37.779 38.000 0.275 0.000 1.092 32 I HN 0.482 nan 8.210 nan 0.000 0.442 33 W N 2.304 123.503 121.300 -0.168 0.000 2.387 33 W HA -0.175 4.486 4.660 0.001 0.000 0.272 33 W C 2.287 178.570 176.519 -0.392 0.000 1.224 33 W CA 1.730 58.799 57.345 -0.459 0.000 1.210 33 W CB -0.091 29.052 29.460 -0.529 0.000 1.125 33 W HN 0.084 nan 8.180 nan 0.000 0.572 34 S N -0.742 114.780 115.700 -0.296 0.000 2.447 34 S HA -0.182 4.288 4.470 0.001 0.000 0.233 34 S C 0.711 174.908 174.600 -0.671 0.000 1.006 34 S CA 0.960 58.839 58.200 -0.536 0.000 0.957 34 S CB -0.476 62.369 63.200 -0.592 0.000 0.773 34 S HN 0.361 nan 8.310 nan 0.000 0.507 35 Y N 1.849 121.970 120.300 -0.298 0.000 2.468 35 Y HA 0.247 4.797 4.550 0.001 0.000 0.268 35 Y C 1.042 176.548 175.900 -0.656 0.000 1.177 35 Y CA -0.739 57.174 58.100 -0.313 0.000 1.265 35 Y CB -0.387 38.024 38.460 -0.082 0.000 1.103 35 Y HN 0.193 nan 8.280 nan 0.000 0.522 36 R N 1.875 121.817 120.500 -0.930 0.000 2.679 36 R HA 0.275 4.615 4.340 0.001 0.000 0.269 36 R C -2.510 173.385 176.300 -0.676 0.000 1.076 36 R CA -1.442 53.921 56.100 -1.230 0.000 1.160 36 R CB -0.484 29.044 30.300 -1.286 0.000 1.054 36 R HN -0.047 nan 8.270 nan 0.000 0.507 37 P HA 0.148 nan 4.420 nan 0.000 0.278 37 P C -1.089 175.922 177.300 -0.482 0.000 1.238 37 P CA -0.276 62.524 63.100 -0.500 0.000 0.794 37 P CB 0.434 31.992 31.700 -0.237 0.000 0.955 38 F N 0.746 120.653 119.950 -0.072 0.000 2.385 38 F HA 0.336 4.863 4.527 0.001 0.000 0.336 38 F C 2.116 177.901 175.800 -0.025 0.000 1.100 38 F CA -0.544 57.431 58.000 -0.041 0.000 1.116 38 F CB 1.242 40.226 39.000 -0.026 0.000 1.166 38 F HN 0.324 nan 8.300 nan 0.000 0.511 39 K N 0.263 120.759 120.400 0.161 0.000 2.025 39 K HA -0.124 4.197 4.320 0.001 0.000 0.207 39 K C -0.433 176.222 176.600 0.091 0.000 1.049 39 K CA 1.864 58.203 56.287 0.088 0.000 0.933 39 K CB 0.057 32.592 32.500 0.059 0.000 0.714 39 K HN 0.915 nan 8.250 nan 0.000 0.438 40 D N -2.857 117.603 120.400 0.100 0.000 2.792 40 D HA -0.061 4.579 4.640 0.001 0.000 0.335 40 D C 0.284 176.590 176.300 0.011 0.000 1.353 40 D CA -0.690 53.344 54.000 0.056 0.000 0.839 40 D CB -0.000 40.823 40.800 0.038 0.000 1.396 40 D HN -0.102 nan 8.370 nan 0.000 0.479 41 L N 0.548 121.755 121.223 -0.027 0.000 2.131 41 L HA 0.176 4.516 4.340 0.001 0.000 0.210 41 L C 2.133 178.958 176.870 -0.075 0.000 1.092 41 L CA 2.624 57.406 54.840 -0.096 0.000 0.759 41 L CB -1.233 40.739 42.059 -0.145 0.000 0.903 41 L HN 0.658 nan 8.230 nan 0.000 0.435 42 A N -1.003 121.807 122.820 -0.016 0.000 1.972 42 A HA -0.246 4.075 4.320 0.001 0.000 0.219 42 A C 2.078 179.656 177.584 -0.010 0.000 1.169 42 A CA 1.710 53.748 52.037 0.002 0.000 0.635 42 A CB -0.804 18.209 19.000 0.022 0.000 0.810 42 A HN 0.533 nan 8.150 nan 0.000 0.446 43 D N 0.117 120.518 120.400 0.002 0.000 2.097 43 D HA -0.123 4.517 4.640 0.001 0.000 0.195 43 D C 1.777 178.067 176.300 -0.016 0.000 0.989 43 D CA 1.328 55.351 54.000 0.039 0.000 0.827 43 D CB -0.245 40.634 40.800 0.133 0.000 0.966 43 D HN 0.478 nan 8.370 nan 0.000 0.456 44 I N 0.711 121.162 120.570 -0.197 0.000 2.163 44 I HA -0.245 3.925 4.170 0.001 0.000 0.243 44 I C 2.343 178.350 176.117 -0.183 0.000 1.085 44 I CA 1.213 62.262 61.300 -0.418 0.000 1.347 44 I CB -0.349 37.257 38.000 -0.658 0.000 1.044 44 I HN 0.121 nan 8.210 nan 0.000 0.408 45 E N 0.962 121.095 120.200 -0.113 0.000 2.085 45 E HA -0.240 4.111 4.350 0.001 0.000 0.194 45 E C 2.355 178.947 176.600 -0.014 0.000 0.994 45 E CA 1.404 57.779 56.400 -0.041 0.000 0.801 45 E CB -0.215 29.482 29.700 -0.005 0.000 0.743 45 E HN 0.540 nan 8.360 nan 0.000 0.453 46 A N 1.816 124.628 122.820 -0.014 0.000 1.908 46 A HA -0.200 4.121 4.320 0.001 0.000 0.218 46 A C 2.124 179.710 177.584 0.004 0.000 1.181 46 A CA 1.212 53.244 52.037 -0.007 0.000 0.627 46 A CB -0.314 18.680 19.000 -0.011 0.000 0.818 46 A HN 0.028 nan 8.150 nan 0.000 0.445 47 R N -0.340 120.168 120.500 0.013 0.000 2.081 47 R HA -0.019 4.321 4.340 0.001 0.000 0.235 47 R C 2.042 178.409 176.300 0.111 0.000 1.131 47 R CA 1.374 57.499 56.100 0.041 0.000 0.960 47 R CB -0.940 29.437 30.300 0.127 0.000 0.856 47 R HN 0.670 nan 8.270 nan 0.000 0.436 48 I N 0.350 120.969 120.570 0.082 0.000 2.179 48 I HA -0.295 3.875 4.170 0.001 0.000 0.242 48 I C 2.605 178.813 176.117 0.152 0.000 1.088 48 I CA 1.533 62.903 61.300 0.116 0.000 1.357 48 I CB -0.430 37.602 38.000 0.053 0.000 1.051 48 I HN 0.156 nan 8.210 nan 0.000 0.409 49 S N 0.297 116.050 115.700 0.087 0.000 2.370 49 S HA -0.295 4.175 4.470 0.001 0.000 0.226 49 S C 2.034 176.692 174.600 0.097 0.000 1.033 49 S CA 2.085 60.327 58.200 0.071 0.000 1.011 49 S CB -0.286 62.924 63.200 0.016 0.000 0.852 49 S HN 0.495 nan 8.310 nan 0.000 0.457 50 E N -0.987 119.268 120.200 0.091 0.000 2.107 50 E HA -0.107 4.244 4.350 0.001 0.000 0.191 50 E C 1.817 178.507 176.600 0.149 0.000 0.982 50 E CA 1.032 57.485 56.400 0.088 0.000 0.809 50 E CB -0.318 29.394 29.700 0.019 0.000 0.756 50 E HN 0.661 nan 8.360 nan 0.000 0.459 51 F N 1.299 121.287 119.950 0.064 0.000 2.075 51 F HA -0.169 4.358 4.527 0.001 0.000 0.297 51 F C 1.953 177.801 175.800 0.080 0.000 1.113 51 F CA 1.604 59.660 58.000 0.093 0.000 1.218 51 F CB -0.201 38.878 39.000 0.130 0.000 0.984 51 F HN -0.004 nan 8.300 nan 0.000 0.472 52 I N -0.358 120.344 120.570 0.220 0.000 2.151 52 I HA -0.390 3.780 4.170 0.001 0.000 0.243 52 I C 2.405 178.524 176.117 0.004 0.000 1.080 52 I CA 2.008 63.365 61.300 0.095 0.000 1.339 52 I CB -0.761 37.322 38.000 0.138 0.000 1.039 52 I HN 0.225 nan 8.210 nan 0.000 0.409 53 H N 0.730 119.772 119.070 -0.047 0.000 2.456 53 H HA -0.137 4.419 4.556 0.001 0.000 0.296 53 H C 2.359 177.630 175.328 -0.095 0.000 1.079 53 H CA 1.606 57.618 56.048 -0.061 0.000 1.322 53 H CB 0.026 29.765 29.762 -0.038 0.000 1.388 53 H HN 0.373 nan 8.280 nan 0.000 0.538 54 S N -0.346 115.273 115.700 -0.136 0.000 2.522 54 S HA 0.025 4.495 4.470 0.001 0.000 0.227 54 S C 0.829 175.273 174.600 -0.261 0.000 0.986 54 S CA -0.170 57.906 58.200 -0.207 0.000 0.929 54 S CB -0.366 62.723 63.200 -0.185 0.000 0.769 54 S HN 0.251 nan 8.310 nan 0.000 0.529 55 L N 2.220 123.273 121.223 -0.282 0.000 2.464 55 L HA 0.361 4.702 4.340 0.001 0.000 0.264 55 L C -1.989 174.778 176.870 -0.172 0.000 1.199 55 L CA -2.192 52.507 54.840 -0.234 0.000 0.818 55 L CB -0.188 41.752 42.059 -0.198 0.000 1.102 55 L HN 0.096 nan 8.230 nan 0.000 0.473 56 P HA 0.052 nan 4.420 nan 0.000 0.272 56 P C -0.214 177.035 177.300 -0.084 0.000 1.240 56 P CA -0.346 62.698 63.100 -0.094 0.000 0.791 56 P CB 0.552 32.216 31.700 -0.061 0.000 0.978 57 D N -0.122 120.238 120.400 -0.067 0.000 2.158 57 D HA -0.162 4.478 4.640 0.001 0.000 0.197 57 D C 1.918 178.196 176.300 -0.037 0.000 0.995 57 D CA 2.013 55.981 54.000 -0.052 0.000 0.846 57 D CB -0.616 40.171 40.800 -0.023 0.000 0.941 57 D HN 0.445 nan 8.370 nan 0.000 0.456 58 S N -0.386 115.304 115.700 -0.018 0.000 2.399 58 S HA -0.092 4.378 4.470 0.001 0.000 0.231 58 S C 2.229 176.824 174.600 -0.008 0.000 1.022 58 S CA 1.317 59.519 58.200 0.003 0.000 0.983 58 S CB -0.843 62.364 63.200 0.012 0.000 0.803 58 S HN 0.274 nan 8.310 nan 0.000 0.480 59 G N 1.790 110.573 108.800 -0.028 0.000 2.408 59 G HA2 -0.085 3.875 3.960 0.001 0.000 0.217 59 G HA3 -0.085 3.875 3.960 0.001 0.000 0.217 59 G C 1.537 176.417 174.900 -0.033 0.000 1.150 59 G CA 0.627 45.713 45.100 -0.023 0.000 0.776 59 G HN 0.575 nan 8.290 nan 0.000 0.542 60 K N 0.465 120.824 120.400 -0.069 0.000 2.057 60 K HA -0.044 4.276 4.320 0.001 0.000 0.206 60 K C 2.432 178.933 176.600 -0.164 0.000 1.050 60 K CA 1.350 57.574 56.287 -0.104 0.000 0.935 60 K CB -0.124 32.301 32.500 -0.126 0.000 0.715 60 K HN 0.380 nan 8.250 nan 0.000 0.439 61 E N 0.146 120.253 120.200 -0.155 0.000 2.077 61 E HA -0.138 4.213 4.350 0.001 0.000 0.193 61 E C 2.222 178.799 176.600 -0.038 0.000 0.989 61 E CA 1.023 57.321 56.400 -0.170 0.000 0.800 61 E CB -0.228 29.479 29.700 0.012 0.000 0.746 61 E HN 0.447 nan 8.360 nan 0.000 0.452 62 G N 1.657 110.461 108.800 0.007 0.000 2.476 62 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 62 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 62 G C 1.618 176.554 174.900 0.060 0.000 1.164 62 G CA 0.886 46.014 45.100 0.046 0.000 0.768 62 G HN 0.128 nan 8.290 nan 0.000 0.560 63 I N 0.433 121.030 120.570 0.045 0.000 2.163 63 I HA -0.198 3.972 4.170 0.001 0.000 0.243 63 I C 2.780 178.996 176.117 0.166 0.000 1.085 63 I CA 0.859 62.218 61.300 0.098 0.000 1.347 63 I CB -0.257 37.790 38.000 0.078 0.000 1.044 63 I HN 0.151 nan 8.210 nan 0.000 0.408 64 L N 0.083 121.308 121.223 0.002 0.000 2.042 64 L HA -0.212 4.128 4.340 0.001 0.000 0.210 64 L C 2.593 179.560 176.870 0.161 0.000 1.076 64 L CA 1.470 56.279 54.840 -0.052 0.000 0.749 64 L CB -0.607 41.280 42.059 -0.287 0.000 0.893 64 L HN 0.171 nan 8.230 nan 0.000 0.432 65 R N -1.063 119.532 120.500 0.158 0.000 2.285 65 R HA -0.082 4.258 4.340 0.001 0.000 0.213 65 R C 2.016 178.410 176.300 0.157 0.000 1.068 65 R CA 0.785 56.993 56.100 0.179 0.000 1.004 65 R CB -0.464 29.930 30.300 0.156 0.000 0.873 65 R HN 0.403 nan 8.270 nan 0.000 0.467 66 C N -0.295 119.104 119.300 0.165 0.000 2.562 66 C HA 0.087 4.548 4.460 0.001 0.000 0.266 66 C C 0.484 175.490 174.990 0.026 0.000 1.382 66 C CA -0.296 58.772 59.018 0.082 0.000 1.742 66 C CB -1.311 26.447 27.740 0.031 0.000 1.812 66 C HN 0.355 nan 8.230 nan 0.000 0.559 67 H N 1.322 120.414 119.070 0.036 0.000 2.487 67 H HA 0.348 4.905 4.556 0.001 0.000 0.333 67 H C -2.106 173.248 175.328 0.044 0.000 1.114 67 H CA -1.169 54.896 56.048 0.028 0.000 1.310 67 H CB 0.295 30.063 29.762 0.010 0.000 1.462 67 H HN 0.154 nan 8.280 nan 0.000 0.516 68 P HA 0.083 nan 4.420 nan 0.000 0.282 68 P C -0.508 176.862 177.300 0.115 0.000 1.249 68 P CA -0.623 62.537 63.100 0.099 0.000 0.806 68 P CB 1.023 32.760 31.700 0.061 0.000 0.984 69 D N 0.967 121.431 120.400 0.107 0.000 2.449 69 D HA 0.063 4.704 4.640 0.001 0.000 0.236 69 D C 0.415 176.770 176.300 0.092 0.000 1.149 69 D CA 0.265 54.328 54.000 0.104 0.000 0.878 69 D CB 0.208 41.063 40.800 0.093 0.000 1.198 69 D HN 0.260 nan 8.370 nan 0.000 0.446 70 L N 1.681 122.963 121.223 0.099 0.000 2.477 70 L HA 0.138 4.478 4.340 0.001 0.000 0.272 70 L C 1.232 178.136 176.870 0.057 0.000 1.157 70 L CA -0.061 54.827 54.840 0.080 0.000 0.889 70 L CB 0.135 42.252 42.059 0.096 0.000 1.158 70 L HN 0.655 nan 8.230 nan 0.000 0.473 71 A N 2.612 125.464 122.820 0.052 0.000 2.860 71 A HA -0.161 4.159 4.320 0.001 0.000 0.267 71 A C 0.881 178.503 177.584 0.064 0.000 1.421 71 A CA 0.812 52.878 52.037 0.049 0.000 0.831 71 A CB -2.257 16.767 19.000 0.040 0.000 1.041 71 A HN 0.907 nan 8.150 nan 0.000 0.623 72 G N -1.638 107.205 108.800 0.072 0.000 2.574 72 G HA2 0.439 4.400 3.960 0.001 0.000 0.248 72 G HA3 0.439 4.400 3.960 0.001 0.000 0.248 72 G C 0.731 175.675 174.900 0.074 0.000 1.422 72 G CA 0.295 45.448 45.100 0.090 0.000 1.051 72 G HN 0.593 nan 8.290 nan 0.000 0.560 73 R N -0.713 119.834 120.500 0.080 0.000 2.113 73 R HA -0.139 4.202 4.340 0.001 0.000 0.244 73 R C 1.907 178.235 176.300 0.045 0.000 1.142 73 R CA 2.315 58.451 56.100 0.061 0.000 0.953 73 R CB -0.327 30.012 30.300 0.065 0.000 0.860 73 R HN 0.497 nan 8.270 nan 0.000 0.438 74 D N 0.274 120.701 120.400 0.046 0.000 2.183 74 D HA -0.141 4.500 4.640 0.001 0.000 0.203 74 D C 1.781 178.099 176.300 0.030 0.000 0.969 74 D CA 0.610 54.630 54.000 0.034 0.000 0.842 74 D CB -0.222 40.597 40.800 0.033 0.000 0.957 74 D HN 0.172 nan 8.370 nan 0.000 0.484 75 L N 1.134 122.378 121.223 0.035 0.000 2.017 75 L HA -0.151 4.189 4.340 0.001 0.000 0.208 75 L C 1.870 178.756 176.870 0.026 0.000 1.073 75 L CA 1.748 56.606 54.840 0.030 0.000 0.745 75 L CB -0.722 41.358 42.059 0.035 0.000 0.894 75 L HN -0.103 nan 8.230 nan 0.000 0.432 76 Q N -0.448 119.369 119.800 0.029 0.000 2.226 76 Q HA -0.091 4.249 4.340 0.001 0.000 0.204 76 Q C 2.176 178.187 176.000 0.017 0.000 0.975 76 Q CA 1.481 57.298 55.803 0.023 0.000 0.866 76 Q CB -0.517 28.235 28.738 0.024 0.000 0.915 76 Q HN 0.786 nan 8.270 nan 0.000 0.440 77 S N -1.403 114.308 115.700 0.019 0.000 2.556 77 S HA 0.292 4.762 4.470 0.001 0.000 0.216 77 S C 1.247 175.854 174.600 0.012 0.000 0.970 77 S CA 0.406 58.615 58.200 0.014 0.000 0.912 77 S CB 0.403 63.612 63.200 0.016 0.000 0.790 77 S HN 0.416 nan 8.310 nan 0.000 0.504 78 G N 1.763 110.571 108.800 0.012 0.000 2.198 78 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 78 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 78 G C 0.411 175.316 174.900 0.007 0.000 1.042 78 G CA 0.535 45.640 45.100 0.009 0.000 0.791 78 G HN 1.216 nan 8.290 nan 0.000 0.502 79 T N -1.896 112.664 114.554 0.010 0.000 3.228 79 T HA 0.611 4.962 4.350 0.001 0.000 0.278 79 T C 0.926 175.629 174.700 0.006 0.000 1.014 79 T CA -0.397 61.708 62.100 0.007 0.000 0.904 79 T CB 0.430 69.304 68.868 0.010 0.000 1.110 79 T HN 0.418 nan 8.240 nan 0.000 0.541 80 L N 3.043 124.270 121.223 0.006 0.000 2.452 80 L HA 0.351 4.691 4.340 0.001 0.000 0.267 80 L C 1.362 178.227 176.870 -0.007 0.000 1.188 80 L CA -0.738 54.103 54.840 0.002 0.000 0.821 80 L CB 0.414 42.477 42.059 0.007 0.000 1.102 80 L HN 0.360 nan 8.230 nan 0.000 0.470 81 T N -1.134 113.410 114.554 -0.016 0.000 2.855 81 T HA 0.055 4.405 4.350 0.001 0.000 0.322 81 T C -1.839 172.850 174.700 -0.019 0.000 1.088 81 T CA -1.212 60.874 62.100 -0.023 0.000 1.104 81 T CB 0.584 69.430 68.868 -0.037 0.000 0.996 81 T HN 0.402 nan 8.240 nan 0.000 0.549 82 P HA -0.074 nan 4.420 nan 0.000 0.215 82 P C 1.339 178.629 177.300 -0.017 0.000 1.153 82 P CA 1.101 64.189 63.100 -0.019 0.000 0.853 82 P CB 0.035 31.720 31.700 -0.025 0.000 0.788 83 E N -0.592 119.595 120.200 -0.022 0.000 2.058 83 E HA -0.133 4.218 4.350 0.001 0.000 0.194 83 E C 2.198 178.794 176.600 -0.007 0.000 0.997 83 E CA 1.591 57.982 56.400 -0.016 0.000 0.801 83 E CB -1.048 28.640 29.700 -0.021 0.000 0.746 83 E HN 0.125 nan 8.360 nan 0.000 0.450 84 S N 0.304 115.999 115.700 -0.009 0.000 2.382 84 S HA -0.210 4.261 4.470 0.001 0.000 0.228 84 S C 1.957 176.562 174.600 0.009 0.000 1.027 84 S CA 1.289 59.491 58.200 0.004 0.000 0.991 84 S CB -0.210 62.990 63.200 0.001 0.000 0.823 84 S HN 0.188 nan 8.310 nan 0.000 0.469 85 Q N 1.607 121.408 119.800 0.003 0.000 2.084 85 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 85 Q C 1.746 177.750 176.000 0.007 0.000 0.978 85 Q CA 1.777 57.583 55.803 0.006 0.000 0.844 85 Q CB -0.300 28.439 28.738 0.002 0.000 0.898 85 Q HN 0.609 nan 8.270 nan 0.000 0.426 86 E N -0.105 120.096 120.200 0.003 0.000 2.047 86 E HA -0.189 4.161 4.350 0.001 0.000 0.191 86 E C 2.042 178.646 176.600 0.007 0.000 0.987 86 E CA 1.323 57.725 56.400 0.003 0.000 0.799 86 E CB -0.064 29.635 29.700 -0.001 0.000 0.752 86 E HN 0.496 nan 8.360 nan 0.000 0.449 87 E N 0.850 121.056 120.200 0.010 0.000 2.051 87 E HA -0.192 4.159 4.350 0.001 0.000 0.192 87 E C 2.208 178.820 176.600 0.019 0.000 0.991 87 E CA 0.956 57.365 56.400 0.014 0.000 0.799 87 E CB 0.006 29.716 29.700 0.018 0.000 0.748 87 E HN 0.237 nan 8.360 nan 0.000 0.449 88 Q N 0.189 120.002 119.800 0.022 0.000 2.167 88 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 88 Q C 2.440 178.454 176.000 0.022 0.000 0.970 88 Q CA 1.545 57.364 55.803 0.027 0.000 0.855 88 Q CB -0.027 28.730 28.738 0.031 0.000 0.911 88 Q HN 0.271 nan 8.270 nan 0.000 0.438 89 S N 0.214 115.924 115.700 0.017 0.000 2.371 89 S HA -0.220 4.250 4.470 0.001 0.000 0.224 89 S C 1.964 176.572 174.600 0.013 0.000 1.029 89 S CA 1.007 59.216 58.200 0.014 0.000 0.978 89 S CB -0.290 62.917 63.200 0.011 0.000 0.833 89 S HN 0.328 nan 8.310 nan 0.000 0.466 90 Q N 1.333 121.141 119.800 0.012 0.000 2.135 90 Q HA -0.058 4.282 4.340 0.001 0.000 0.204 90 Q C 1.934 177.942 176.000 0.014 0.000 0.981 90 Q CA 1.516 57.326 55.803 0.011 0.000 0.856 90 Q CB -0.482 28.261 28.738 0.009 0.000 0.902 90 Q HN 0.766 nan 8.270 nan 0.000 0.425 91 A N -0.920 121.911 122.820 0.018 0.000 2.251 91 A HA 0.338 4.658 4.320 0.001 0.000 0.209 91 A C 1.312 178.909 177.584 0.022 0.000 1.187 91 A CA 0.749 52.799 52.037 0.021 0.000 0.823 91 A CB -0.133 18.884 19.000 0.028 0.000 0.846 91 A HN 0.616 nan 8.150 nan 0.000 0.486 92 G N -1.626 107.186 108.800 0.019 0.000 2.176 92 G HA2 -0.241 3.719 3.960 0.001 0.000 0.232 92 G HA3 -0.241 3.719 3.960 0.001 0.000 0.232 92 G C 0.795 175.708 174.900 0.021 0.000 0.986 92 G CA 0.407 45.518 45.100 0.019 0.000 0.643 92 G HN 0.225 nan 8.290 nan 0.000 0.522 93 M N 1.434 121.047 119.600 0.023 0.000 2.562 93 M HA 0.048 4.528 4.480 0.001 0.000 0.257 93 M C 2.507 178.822 176.300 0.024 0.000 1.099 93 M CA 2.009 57.325 55.300 0.025 0.000 1.099 93 M CB -1.127 31.491 32.600 0.030 0.000 1.427 93 M HN 0.580 nan 8.290 nan 0.000 0.489 94 T N -3.046 111.521 114.554 0.021 0.000 3.081 94 T HA 0.026 4.377 4.350 0.001 0.000 0.255 94 T C 1.250 175.960 174.700 0.017 0.000 1.113 94 T CA 1.015 63.126 62.100 0.018 0.000 1.082 94 T CB -0.555 68.322 68.868 0.015 0.000 0.939 94 T HN 0.396 nan 8.240 nan 0.000 0.506 95 T N 0.411 114.976 114.554 0.018 0.000 3.293 95 T HA 0.525 4.875 4.350 0.001 0.000 0.276 95 T C 0.149 174.861 174.700 0.019 0.000 1.003 95 T CA -0.710 61.400 62.100 0.016 0.000 0.916 95 T CB -0.631 68.246 68.868 0.014 0.000 1.134 95 T HN 0.295 nan 8.240 nan 0.000 0.530 96 L N 2.743 123.979 121.223 0.023 0.000 2.397 96 L HA 0.450 4.791 4.340 0.001 0.000 0.271 96 L C 0.715 177.599 176.870 0.025 0.000 1.148 96 L CA -0.884 53.973 54.840 0.028 0.000 0.825 96 L CB 0.412 42.492 42.059 0.035 0.000 1.117 96 L HN 0.416 nan 8.230 nan 0.000 0.456 97 D N 0.521 120.937 120.400 0.026 0.000 2.447 97 D HA 0.085 4.725 4.640 0.001 0.000 0.265 97 D C 0.855 177.170 176.300 0.024 0.000 1.250 97 D CA -0.559 53.454 54.000 0.020 0.000 1.046 97 D CB 0.596 41.406 40.800 0.016 0.000 1.095 97 D HN 0.348 nan 8.370 nan 0.000 0.555 98 S N -0.827 114.883 115.700 0.017 0.000 2.368 98 S HA -0.103 4.367 4.470 0.001 0.000 0.225 98 S C 1.982 176.597 174.600 0.026 0.000 1.030 98 S CA 1.174 59.383 58.200 0.016 0.000 0.999 98 S CB -0.700 62.504 63.200 0.006 0.000 0.844 98 S HN 0.641 nan 8.310 nan 0.000 0.459 99 A N 1.472 124.307 122.820 0.024 0.000 1.933 99 A HA -0.140 4.181 4.320 0.001 0.000 0.218 99 A C 2.000 179.625 177.584 0.069 0.000 1.175 99 A CA 1.422 53.476 52.037 0.029 0.000 0.628 99 A CB -0.486 18.517 19.000 0.004 0.000 0.814 99 A HN 0.544 nan 8.150 nan 0.000 0.444 100 E N -0.325 119.920 120.200 0.074 0.000 2.072 100 E HA -0.116 4.234 4.350 0.001 0.000 0.191 100 E C 1.884 178.553 176.600 0.115 0.000 0.985 100 E CA 1.049 57.520 56.400 0.118 0.000 0.801 100 E CB -0.276 29.474 29.700 0.083 0.000 0.750 100 E HN 0.689 nan 8.360 nan 0.000 0.452 101 I N 0.732 121.349 120.570 0.079 0.000 2.163 101 I HA -0.286 3.884 4.170 0.001 0.000 0.243 101 I C 2.355 178.539 176.117 0.111 0.000 1.085 101 I CA 0.989 62.334 61.300 0.075 0.000 1.347 101 I CB -0.250 37.778 38.000 0.046 0.000 1.044 101 I HN 0.009 nan 8.210 nan 0.000 0.408 102 V N 0.086 120.064 119.914 0.107 0.000 2.515 102 V HA -0.311 3.809 4.120 0.001 0.000 0.250 102 V C 2.397 178.628 176.094 0.229 0.000 1.058 102 V CA 1.926 64.311 62.300 0.142 0.000 1.064 102 V CB -0.927 30.943 31.823 0.077 0.000 0.675 102 V HN 0.516 nan 8.190 nan 0.000 0.461 103 H N -0.721 118.390 119.070 0.069 0.000 2.290 103 H HA -0.188 4.368 4.556 0.001 0.000 0.298 103 H C 2.435 177.786 175.328 0.037 0.000 1.087 103 H CA 1.759 57.834 56.048 0.045 0.000 1.291 103 H CB 0.141 29.914 29.762 0.018 0.000 1.369 103 H HN 0.200 nan 8.280 nan 0.000 0.492 104 M N 0.077 119.677 119.600 -0.000 0.000 2.149 104 M HA -0.208 4.272 4.480 0.001 0.000 0.261 104 M C 2.294 178.586 176.300 -0.013 0.000 1.064 104 M CA 1.249 56.498 55.300 -0.085 0.000 1.102 104 M CB -1.306 31.278 32.600 -0.026 0.000 1.369 104 M HN 0.415 nan 8.290 nan 0.000 0.408 105 Y N 1.283 121.573 120.300 -0.016 0.000 2.128 105 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 105 Y C 2.452 178.355 175.900 0.005 0.000 1.154 105 Y CA 1.962 60.064 58.100 0.004 0.000 1.149 105 Y CB -0.259 38.213 38.460 0.020 0.000 0.976 105 Y HN 0.137 nan 8.280 nan 0.000 0.505 106 R N -0.131 120.385 120.500 0.026 0.000 2.092 106 R HA -0.094 4.246 4.340 0.001 0.000 0.231 106 R C 2.319 178.548 176.300 -0.118 0.000 1.119 106 R CA 1.588 57.656 56.100 -0.053 0.000 0.970 106 R CB -0.429 29.942 30.300 0.119 0.000 0.864 106 R HN 0.383 nan 8.270 nan 0.000 0.440 107 L N 0.734 121.882 121.223 -0.126 0.000 2.027 107 L HA -0.186 4.155 4.340 0.001 0.000 0.206 107 L C 2.039 178.818 176.870 -0.150 0.000 1.074 107 L CA 1.089 55.829 54.840 -0.168 0.000 0.745 107 L CB -0.479 41.394 42.059 -0.310 0.000 0.898 107 L HN 0.228 nan 8.230 nan 0.000 0.433 108 N N -0.642 117.952 118.700 -0.176 0.000 2.120 108 N HA -0.193 4.548 4.740 0.001 0.000 0.188 108 N C 2.084 177.540 175.510 -0.090 0.000 1.024 108 N CA 1.669 54.653 53.050 -0.110 0.000 0.852 108 N CB -0.216 38.215 38.487 -0.094 0.000 1.003 108 N HN 0.183 nan 8.380 nan 0.000 0.424 109 S N 0.887 116.430 115.700 -0.261 0.000 2.368 109 S HA -0.102 4.368 4.470 0.001 0.000 0.225 109 S C 1.686 176.216 174.600 -0.117 0.000 1.030 109 S CA 1.099 59.142 58.200 -0.263 0.000 0.999 109 S CB -0.024 62.886 63.200 -0.484 0.000 0.844 109 S HN 0.312 nan 8.310 nan 0.000 0.459 110 E N -0.915 119.234 120.200 -0.086 0.000 2.072 110 E HA -0.140 4.211 4.350 0.001 0.000 0.191 110 E C 1.849 178.436 176.600 -0.023 0.000 0.985 110 E CA 1.321 57.688 56.400 -0.056 0.000 0.801 110 E CB -0.301 29.374 29.700 -0.041 0.000 0.750 110 E HN 0.765 nan 8.360 nan 0.000 0.452 111 Y N 2.602 122.868 120.300 -0.057 0.000 2.114 111 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 111 Y C 2.384 178.307 175.900 0.038 0.000 1.143 111 Y CA 2.205 60.343 58.100 0.063 0.000 1.135 111 Y CB 0.035 38.583 38.460 0.146 0.000 0.980 111 Y HN -0.117 nan 8.280 nan 0.000 0.499 112 K N -0.230 120.312 120.400 0.237 0.000 2.211 112 K HA -0.223 4.098 4.320 0.001 0.000 0.203 112 K C 1.826 178.388 176.600 -0.063 0.000 1.050 112 K CA 1.732 58.087 56.287 0.114 0.000 0.945 112 K CB -0.304 32.274 32.500 0.131 0.000 0.732 112 K HN 0.296 nan 8.250 nan 0.000 0.451 113 E N 1.807 121.950 120.200 -0.096 0.000 2.106 113 E HA -0.165 4.185 4.350 0.001 0.000 0.192 113 E C 2.173 178.629 176.600 -0.240 0.000 0.984 113 E CA 1.149 57.468 56.400 -0.136 0.000 0.806 113 E CB -0.003 29.629 29.700 -0.113 0.000 0.750 113 E HN 0.428 nan 8.360 nan 0.000 0.458 114 R N -1.327 118.942 120.500 -0.385 0.000 2.073 114 R HA -0.049 4.291 4.340 0.001 0.000 0.229 114 R C 1.329 177.172 176.300 -0.762 0.000 1.120 114 R CA 1.535 57.248 56.100 -0.644 0.000 0.967 114 R CB -0.209 29.509 30.300 -0.970 0.000 0.862 114 R HN 0.231 nan 8.270 nan 0.000 0.436 115 F N -0.757 118.858 119.950 -0.559 0.000 2.678 115 F HA 0.384 4.911 4.527 0.001 0.000 0.291 115 F C 1.442 176.760 175.800 -0.804 0.000 1.123 115 F CA 0.532 58.035 58.000 -0.827 0.000 1.395 115 F CB 0.604 38.748 39.000 -1.427 0.000 1.121 115 F HN 0.292 nan 8.300 nan 0.000 0.592 116 G N 1.174 109.763 108.800 -0.351 0.000 2.176 116 G HA2 -0.298 3.662 3.960 0.001 0.000 0.252 116 G HA3 -0.298 3.662 3.960 0.001 0.000 0.252 116 G C -0.094 174.832 174.900 0.044 0.000 1.024 116 G CA 0.522 45.551 45.100 -0.119 0.000 0.755 116 G HN 0.458 nan 8.290 nan 0.000 0.507 117 F N -3.207 116.850 119.950 0.179 0.000 2.711 117 F HA 0.818 5.345 4.527 0.001 0.000 0.313 117 F C -2.848 173.123 175.800 0.285 0.000 1.141 117 F CA -3.086 55.023 58.000 0.182 0.000 0.941 117 F CB 0.445 39.525 39.000 0.133 0.000 1.349 117 F HN -0.045 nan 8.300 nan 0.000 0.464 118 P HA 0.146 nan 4.420 nan 0.000 0.274 118 P C -0.893 176.615 177.300 0.347 0.000 1.231 118 P CA -0.069 63.246 63.100 0.359 0.000 0.790 118 P CB 0.473 32.309 31.700 0.226 0.000 0.951 119 F N 3.027 122.884 119.950 -0.155 0.000 2.533 119 F HA 0.194 4.721 4.527 0.001 0.000 0.378 119 F C -0.568 175.079 175.800 -0.254 0.000 1.070 119 F CA 0.367 57.996 58.000 -0.618 0.000 1.172 119 F CB 0.055 38.541 39.000 -0.857 0.000 1.085 119 F HN -0.047 nan 8.300 nan 0.000 0.552 120 V N 8.619 128.053 119.914 -0.799 0.000 2.555 120 V HA 0.540 4.660 4.120 0.001 0.000 0.302 120 V C -0.246 175.346 176.094 -0.836 0.000 1.038 120 V CA -0.925 61.000 62.300 -0.625 0.000 0.887 120 V CB 1.699 33.210 31.823 -0.521 0.000 0.991 120 V HN 0.781 nan 8.190 nan 0.000 0.434 121 I N 2.787 123.044 120.570 -0.521 0.000 3.006 121 I HA 0.406 4.577 4.170 0.001 0.000 0.306 121 I C -0.619 175.409 176.117 -0.150 0.000 1.250 121 I CA -0.566 60.525 61.300 -0.350 0.000 0.996 121 I CB 2.060 39.914 38.000 -0.243 0.000 1.261 121 I HN 0.756 nan 8.210 nan 0.000 0.442 122 C N 6.357 125.598 119.300 -0.098 0.000 2.423 122 C HA 0.441 4.901 4.460 0.001 0.000 0.378 122 C C 1.676 176.655 174.990 -0.017 0.000 1.068 122 C CA 0.125 59.116 59.018 -0.045 0.000 1.371 122 C CB -1.129 26.588 27.740 -0.039 0.000 1.856 122 C HN 0.844 nan 8.230 nan 0.000 0.523 123 A N 4.920 127.739 122.820 -0.002 0.000 2.024 123 A HA -0.166 4.155 4.320 0.001 0.000 0.220 123 A C 2.354 179.945 177.584 0.013 0.000 1.164 123 A CA 1.332 53.378 52.037 0.016 0.000 0.643 123 A CB -0.324 18.692 19.000 0.026 0.000 0.806 123 A HN 0.889 nan 8.150 nan 0.000 0.451 124 R N -0.870 119.634 120.500 0.007 0.000 2.235 124 R HA 0.116 4.456 4.340 0.001 0.000 0.213 124 R C 0.930 177.230 176.300 0.000 0.000 1.059 124 R CA 0.733 56.835 56.100 0.004 0.000 0.997 124 R CB -0.186 30.116 30.300 0.002 0.000 0.884 124 R HN 0.503 nan 8.270 nan 0.000 0.462 125 L N -0.285 120.937 121.223 -0.002 0.000 2.728 125 L HA 0.207 4.548 4.340 0.001 0.000 0.238 125 L C -0.551 176.321 176.870 0.004 0.000 1.143 125 L CA -0.093 54.745 54.840 -0.004 0.000 0.937 125 L CB 0.117 42.169 42.059 -0.011 0.000 1.225 125 L HN 0.076 nan 8.230 nan 0.000 0.507 126 N N -0.112 118.595 118.700 0.011 0.000 2.262 126 N HA 0.309 5.050 4.740 0.001 0.000 0.295 126 N C -0.869 174.654 175.510 0.022 0.000 1.161 126 N CA -0.759 52.304 53.050 0.021 0.000 0.767 126 N CB 1.305 39.813 38.487 0.034 0.000 1.499 126 N HN -0.006 nan 8.380 nan 0.000 0.476 127 N N -0.659 118.055 118.700 0.023 0.000 2.671 127 N HA 0.298 5.038 4.740 0.001 0.000 0.303 127 N C 0.536 176.061 175.510 0.024 0.000 1.277 127 N CA -0.741 52.322 53.050 0.021 0.000 0.933 127 N CB 0.786 39.283 38.487 0.017 0.000 1.190 127 N HN 0.459 nan 8.380 nan 0.000 0.600 128 K N -0.878 119.535 120.400 0.021 0.000 2.074 128 K HA -0.144 4.176 4.320 0.001 0.000 0.209 128 K C 1.672 178.282 176.600 0.016 0.000 1.048 128 K CA 1.781 58.080 56.287 0.019 0.000 0.926 128 K CB -0.608 31.905 32.500 0.021 0.000 0.713 128 K HN 0.612 nan 8.250 nan 0.000 0.444 129 A N 1.231 124.063 122.820 0.020 0.000 1.930 129 A HA -0.165 4.155 4.320 0.001 0.000 0.217 129 A C 1.670 179.265 177.584 0.019 0.000 1.175 129 A CA 1.809 53.858 52.037 0.021 0.000 0.627 129 A CB -0.500 18.513 19.000 0.022 0.000 0.815 129 A HN 0.373 nan 8.150 nan 0.000 0.443 130 D N 0.244 120.658 120.400 0.024 0.000 2.116 130 D HA -0.161 4.479 4.640 0.001 0.000 0.193 130 D C 1.859 178.184 176.300 0.042 0.000 0.998 130 D CA 1.350 55.370 54.000 0.033 0.000 0.836 130 D CB -0.333 40.488 40.800 0.035 0.000 0.951 130 D HN 0.530 nan 8.370 nan 0.000 0.449 131 I N 0.477 121.070 120.570 0.038 0.000 2.142 131 I HA -0.238 3.933 4.170 0.001 0.000 0.240 131 I C 2.509 178.574 176.117 -0.087 0.000 1.078 131 I CA 0.636 61.958 61.300 0.036 0.000 1.343 131 I CB -0.213 37.809 38.000 0.037 0.000 1.046 131 I HN -0.118 nan 8.210 nan 0.000 0.405 132 V N 0.856 120.717 119.914 -0.089 0.000 2.332 132 V HA -0.322 3.799 4.120 0.001 0.000 0.248 132 V C 2.626 178.662 176.094 -0.097 0.000 1.055 132 V CA 2.040 64.259 62.300 -0.135 0.000 1.038 132 V CB -0.847 30.942 31.823 -0.055 0.000 0.651 132 V HN 0.424 nan 8.190 nan 0.000 0.450 133 R N -0.465 120.017 120.500 -0.031 0.000 2.073 133 R HA -0.168 4.173 4.340 0.001 0.000 0.234 133 R C 2.422 178.725 176.300 0.005 0.000 1.134 133 R CA 1.497 57.597 56.100 -0.000 0.000 0.952 133 R CB -0.181 30.132 30.300 0.022 0.000 0.850 133 R HN 0.459 nan 8.270 nan 0.000 0.433 134 Q N 0.539 120.356 119.800 0.028 0.000 2.167 134 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 134 Q C 2.236 178.264 176.000 0.046 0.000 0.970 134 Q CA 0.984 56.857 55.803 0.117 0.000 0.855 134 Q CB -0.132 28.759 28.738 0.255 0.000 0.911 134 Q HN 0.415 nan 8.270 nan 0.000 0.438 135 L N 0.831 121.858 121.223 -0.326 0.000 2.083 135 L HA -0.203 4.137 4.340 0.001 0.000 0.209 135 L C 2.461 179.248 176.870 -0.138 0.000 1.083 135 L CA 1.591 56.074 54.840 -0.595 0.000 0.752 135 L CB -0.304 41.279 42.059 -0.792 0.000 0.899 135 L HN 0.254 nan 8.230 nan 0.000 0.433 136 S N -1.814 113.846 115.700 -0.067 0.000 2.406 136 S HA -0.058 4.413 4.470 0.001 0.000 0.224 136 S C 1.782 176.426 174.600 0.074 0.000 1.030 136 S CA 0.223 58.432 58.200 0.015 0.000 0.958 136 S CB -0.140 63.066 63.200 0.010 0.000 0.811 136 S HN 0.294 nan 8.310 nan 0.000 0.489 137 E N 1.982 122.230 120.200 0.080 0.000 2.046 137 E HA 0.046 4.396 4.350 0.001 0.000 0.190 137 E C 2.250 178.944 176.600 0.156 0.000 0.982 137 E CA 0.833 57.294 56.400 0.101 0.000 0.800 137 E CB -0.352 29.399 29.700 0.085 0.000 0.756 137 E HN 0.544 nan 8.360 nan 0.000 0.449 138 R N 0.420 121.054 120.500 0.222 0.000 2.193 138 R HA -0.069 4.271 4.340 0.001 0.000 0.229 138 R C 2.320 178.858 176.300 0.396 0.000 1.110 138 R CA 0.332 56.612 56.100 0.300 0.000 0.988 138 R CB -0.321 30.219 30.300 0.401 0.000 0.871 138 R HN 0.046 nan 8.270 nan 0.000 0.458 139 L N 1.559 123.019 121.223 0.395 0.000 2.187 139 L HA -0.200 4.140 4.340 0.001 0.000 0.213 139 L C 1.222 178.225 176.870 0.222 0.000 1.100 139 L CA 1.814 56.866 54.840 0.353 0.000 0.765 139 L CB -0.051 42.122 42.059 0.190 0.000 0.904 139 L HN 0.008 nan 8.230 nan 0.000 0.437 140 K N -0.753 119.758 120.400 0.185 0.000 2.418 140 K HA 0.041 4.362 4.320 0.001 0.000 0.195 140 K C 0.348 177.035 176.600 0.145 0.000 1.035 140 K CA -0.209 56.150 56.287 0.119 0.000 1.003 140 K CB -0.213 32.338 32.500 0.086 0.000 0.793 140 K HN 0.299 nan 8.250 nan 0.000 0.494 141 N N 1.980 120.819 118.700 0.232 0.000 2.482 141 N HA 0.076 4.816 4.740 0.001 0.000 0.260 141 N C -0.050 175.614 175.510 0.256 0.000 1.236 141 N CA 0.109 53.283 53.050 0.207 0.000 0.938 141 N CB 0.601 39.183 38.487 0.158 0.000 1.128 141 N HN -0.008 nan 8.380 nan 0.000 0.448 142 R N 0.920 121.521 120.500 0.169 0.000 2.615 142 R HA 0.189 4.529 4.340 0.001 0.000 0.270 142 R C 1.595 178.036 176.300 0.235 0.000 1.081 142 R CA -0.385 55.808 56.100 0.156 0.000 1.154 142 R CB 0.956 31.310 30.300 0.089 0.000 1.063 142 R HN 0.481 nan 8.270 nan 0.000 0.519 143 R N 0.119 120.754 120.500 0.226 0.000 2.112 143 R HA -0.220 4.120 4.340 0.001 0.000 0.242 143 R C 2.251 178.670 176.300 0.198 0.000 1.137 143 R CA 2.579 58.846 56.100 0.279 0.000 0.944 143 R CB -0.545 29.859 30.300 0.173 0.000 0.857 143 R HN 0.828 nan 8.270 nan 0.000 0.435 144 T N -1.390 113.238 114.554 0.124 0.000 2.777 144 T HA -0.042 4.308 4.350 0.001 0.000 0.266 144 T C 2.063 176.801 174.700 0.064 0.000 1.040 144 T CA 1.210 63.361 62.100 0.084 0.000 1.141 144 T CB -0.194 68.707 68.868 0.056 0.000 0.868 144 T HN 0.279 nan 8.240 nan 0.000 0.444 145 A N 1.514 124.372 122.820 0.064 0.000 1.940 145 A HA -0.076 4.245 4.320 0.001 0.000 0.219 145 A C 2.296 179.891 177.584 0.020 0.000 1.176 145 A CA 2.134 54.197 52.037 0.042 0.000 0.631 145 A CB -0.937 18.093 19.000 0.050 0.000 0.814 145 A HN 0.621 nan 8.150 nan 0.000 0.446 146 E N -0.337 119.871 120.200 0.013 0.000 2.072 146 E HA -0.141 4.209 4.350 0.001 0.000 0.191 146 E C 1.764 178.338 176.600 -0.044 0.000 0.985 146 E CA 1.049 57.390 56.400 -0.099 0.000 0.801 146 E CB -0.427 28.978 29.700 -0.491 0.000 0.750 146 E HN 0.363 nan 8.360 nan 0.000 0.452 147 L N 1.158 122.400 121.223 0.032 0.000 2.013 147 L HA -0.195 4.145 4.340 0.001 0.000 0.212 147 L C 2.216 179.019 176.870 -0.112 0.000 1.073 147 L CA 2.399 57.190 54.840 -0.081 0.000 0.753 147 L CB -0.955 41.082 42.059 -0.038 0.000 0.890 147 L HN 0.216 nan 8.230 nan 0.000 0.432 148 E N -1.063 119.108 120.200 -0.049 0.000 2.038 148 E HA -0.264 4.086 4.350 0.001 0.000 0.195 148 E C 2.419 178.986 176.600 -0.056 0.000 1.000 148 E CA 1.832 58.209 56.400 -0.038 0.000 0.803 148 E CB -0.939 28.758 29.700 -0.006 0.000 0.750 148 E HN 0.624 nan 8.360 nan 0.000 0.448 149 C N 0.184 119.453 119.300 -0.052 0.000 2.376 149 C HA -0.189 4.272 4.460 0.001 0.000 0.275 149 C C 2.822 177.748 174.990 -0.108 0.000 1.200 149 C CA 1.935 60.916 59.018 -0.061 0.000 1.756 149 C CB -1.456 26.259 27.740 -0.041 0.000 2.050 149 C HN 0.595 nan 8.230 nan 0.000 0.460 150 A N 0.227 122.965 122.820 -0.138 0.000 1.902 150 A HA -0.036 4.284 4.320 0.001 0.000 0.217 150 A C 2.132 179.581 177.584 -0.225 0.000 1.181 150 A CA 1.819 53.729 52.037 -0.211 0.000 0.623 150 A CB -0.623 18.241 19.000 -0.226 0.000 0.818 150 A HN 0.596 nan 8.150 nan 0.000 0.443 151 I N 0.242 120.697 120.570 -0.192 0.000 2.286 151 I HA -0.172 3.999 4.170 0.001 0.000 0.248 151 I C 2.277 178.335 176.117 -0.098 0.000 1.115 151 I CA 1.287 62.501 61.300 -0.144 0.000 1.392 151 I CB -1.215 36.723 38.000 -0.104 0.000 1.065 151 I HN 0.357 nan 8.210 nan 0.000 0.418 152 E N 0.690 120.838 120.200 -0.087 0.000 2.110 152 E HA -0.200 4.150 4.350 0.001 0.000 0.193 152 E C 2.013 178.566 176.600 -0.079 0.000 0.988 152 E CA 0.892 57.252 56.400 -0.066 0.000 0.804 152 E CB -0.121 29.546 29.700 -0.055 0.000 0.745 152 E HN 0.469 nan 8.360 nan 0.000 0.458 153 E N 0.500 120.629 120.200 -0.119 0.000 2.077 153 E HA -0.105 4.245 4.350 0.001 0.000 0.193 153 E C 2.389 178.921 176.600 -0.114 0.000 0.989 153 E CA 0.539 56.858 56.400 -0.135 0.000 0.800 153 E CB -0.420 29.150 29.700 -0.217 0.000 0.746 153 E HN 0.098 nan 8.360 nan 0.000 0.452 154 V N 1.837 121.669 119.914 -0.137 0.000 2.324 154 V HA -0.276 3.845 4.120 0.001 0.000 0.250 154 V C 2.289 178.381 176.094 -0.005 0.000 1.060 154 V CA 1.926 64.183 62.300 -0.072 0.000 1.042 154 V CB -0.426 31.345 31.823 -0.086 0.000 0.650 154 V HN 0.234 nan 8.190 nan 0.000 0.450 155 K N -0.320 120.070 120.400 -0.016 0.000 2.155 155 K HA -0.127 4.193 4.320 0.001 0.000 0.203 155 K C 2.238 178.842 176.600 0.006 0.000 1.052 155 K CA 1.010 57.301 56.287 0.006 0.000 0.948 155 K CB -0.146 32.354 32.500 0.001 0.000 0.728 155 K HN 0.454 nan 8.250 nan 0.000 0.448 156 K N 0.829 121.222 120.400 -0.012 0.000 2.025 156 K HA -0.074 4.246 4.320 0.001 0.000 0.207 156 K C 2.080 178.683 176.600 0.005 0.000 1.049 156 K CA 1.158 57.438 56.287 -0.010 0.000 0.933 156 K CB -0.140 32.343 32.500 -0.028 0.000 0.714 156 K HN 0.050 nan 8.250 nan 0.000 0.438 157 I N 0.911 121.485 120.570 0.007 0.000 2.208 157 I HA -0.403 3.767 4.170 0.001 0.000 0.245 157 I C 2.773 178.917 176.117 0.045 0.000 1.097 157 I CA 0.976 62.292 61.300 0.028 0.000 1.363 157 I CB -0.380 37.651 38.000 0.051 0.000 1.051 157 I HN 0.359 nan 8.210 nan 0.000 0.413 158 C N -0.204 119.127 119.300 0.051 0.000 2.413 158 C HA -0.203 4.257 4.460 0.001 0.000 0.276 158 C C 3.331 178.364 174.990 0.072 0.000 1.236 158 C CA 1.777 60.830 59.018 0.058 0.000 1.735 158 C CB -0.851 26.923 27.740 0.056 0.000 2.031 158 C HN 0.567 nan 8.230 nan 0.000 0.474 159 S N -0.293 115.453 115.700 0.076 0.000 2.370 159 S HA -0.124 4.347 4.470 0.001 0.000 0.226 159 S C 1.769 176.486 174.600 0.196 0.000 1.033 159 S CA 1.880 60.163 58.200 0.137 0.000 1.011 159 S CB -0.361 62.888 63.200 0.083 0.000 0.852 159 S HN 0.689 nan 8.310 nan 0.000 0.457 160 L N 0.494 121.773 121.223 0.094 0.000 2.056 160 L HA -0.050 4.290 4.340 0.001 0.000 0.207 160 L C 2.862 179.789 176.870 0.095 0.000 1.078 160 L CA 1.291 56.177 54.840 0.078 0.000 0.749 160 L CB -0.416 41.660 42.059 0.027 0.000 0.901 160 L HN 0.251 nan 8.230 nan 0.000 0.433 161 R N -0.141 120.401 120.500 0.069 0.000 2.081 161 R HA -0.137 4.204 4.340 0.001 0.000 0.235 161 R C 2.305 178.634 176.300 0.049 0.000 1.131 161 R CA 1.135 57.261 56.100 0.044 0.000 0.960 161 R CB -0.391 29.926 30.300 0.028 0.000 0.856 161 R HN 0.292 nan 8.270 nan 0.000 0.436 162 L N -0.278 120.992 121.223 0.078 0.000 2.042 162 L HA -0.231 4.110 4.340 0.001 0.000 0.210 162 L C 2.362 179.221 176.870 -0.018 0.000 1.076 162 L CA 1.304 56.175 54.840 0.052 0.000 0.749 162 L CB -0.461 41.610 42.059 0.020 0.000 0.893 162 L HN 0.360 nan 8.230 nan 0.000 0.432 163 H N -1.554 117.528 119.070 0.020 0.000 2.502 163 H HA 0.003 4.559 4.556 0.001 0.000 0.283 163 H C 2.421 177.748 175.328 -0.001 0.000 1.015 163 H CA 1.094 57.149 56.048 0.012 0.000 1.298 163 H CB 0.381 30.147 29.762 0.007 0.000 1.411 163 H HN 0.293 nan 8.280 nan 0.000 0.556 164 S N 0.147 115.899 115.700 0.087 0.000 2.428 164 S HA 0.059 4.530 4.470 0.001 0.000 0.230 164 S C 0.424 175.011 174.600 -0.021 0.000 1.014 164 S CA 0.435 58.651 58.200 0.027 0.000 0.957 164 S CB 0.312 63.520 63.200 0.013 0.000 0.784 164 S HN 0.258 nan 8.310 nan 0.000 0.499 165 I N 0.000 120.541 120.570 -0.048 0.000 2.984 165 I HA 0.000 4.170 4.170 0.001 0.000 0.288 165 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 165 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494