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 3dea_1_B DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGTLFIX XXXFLYQTDA AVAAPRFLQA RIG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.603 174.600 0.004 0.000 1.055 32 S CA 0.000 58.202 58.200 0.003 0.000 1.107 32 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 33 S N 0.550 116.251 115.700 0.003 0.000 2.496 33 S HA 0.237 4.713 4.470 0.011 0.000 0.224 33 S C 0.533 175.145 174.600 0.020 0.000 0.996 33 S CA 0.604 58.809 58.200 0.009 0.000 0.927 33 S CB -0.008 63.193 63.200 0.001 0.000 0.774 33 S HN 0.417 nan 8.310 nan 0.000 0.524 34 T N 3.723 118.285 114.554 0.012 0.000 2.809 34 T HA 0.531 4.888 4.350 0.011 0.000 0.296 34 T C -0.826 173.880 174.700 0.010 0.000 1.015 34 T CA -0.709 61.398 62.100 0.011 0.000 0.954 34 T CB 0.837 69.704 68.868 -0.002 0.000 0.950 34 T HN 0.180 nan 8.240 nan 0.000 0.450 35 R N 3.238 123.748 120.500 0.017 0.000 2.513 35 R HA 0.442 4.789 4.340 0.011 0.000 0.301 35 R C -0.463 175.830 176.300 -0.013 0.000 0.968 35 R CA -0.732 55.374 56.100 0.010 0.000 0.872 35 R CB 1.282 31.605 30.300 0.040 0.000 1.177 35 R HN 0.477 nan 8.270 nan 0.000 0.444 36 N N 1.901 120.575 118.700 -0.042 0.000 2.571 36 N HA 0.071 4.818 4.740 0.011 0.000 0.298 36 N C 0.094 175.520 175.510 -0.140 0.000 1.671 36 N CA -0.040 52.965 53.050 -0.075 0.000 0.900 36 N CB 1.057 39.500 38.487 -0.073 0.000 1.365 36 N HN 0.562 nan 8.380 nan 0.000 0.493 37 E N 0.142 120.256 120.200 -0.143 0.000 2.150 37 E HA -0.129 4.228 4.350 0.011 0.000 0.193 37 E C 1.732 177.969 176.600 -0.605 0.000 0.985 37 E CA 0.680 56.888 56.400 -0.321 0.000 0.814 37 E CB 0.316 29.908 29.700 -0.180 0.000 0.752 37 E HN 0.170 nan 8.360 nan 0.000 0.466 38 L N 1.601 122.676 121.223 -0.246 0.000 2.056 38 L HA -0.145 4.201 4.340 0.011 0.000 0.207 38 L C 2.244 178.967 176.870 -0.244 0.000 1.078 38 L CA 1.873 56.634 54.840 -0.132 0.000 0.749 38 L CB -0.267 41.857 42.059 0.109 0.000 0.901 38 L HN -0.072 nan 8.230 nan 0.000 0.433 39 E N -0.718 119.371 120.200 -0.185 0.000 2.077 39 E HA -0.201 4.155 4.350 0.011 0.000 0.193 39 E C 1.915 178.397 176.600 -0.195 0.000 0.989 39 E CA 1.852 58.165 56.400 -0.146 0.000 0.800 39 E CB -0.165 29.472 29.700 -0.105 0.000 0.746 39 E HN 0.680 nan 8.360 nan 0.000 0.452 40 T N -3.017 111.371 114.554 -0.277 0.000 3.060 40 T HA 0.288 4.644 4.350 0.011 0.000 0.249 40 T C 0.962 175.422 174.700 -0.399 0.000 1.079 40 T CA 0.036 61.976 62.100 -0.267 0.000 1.013 40 T CB 0.202 68.946 68.868 -0.208 0.000 0.975 40 T HN 0.151 nan 8.240 nan 0.000 0.518 41 G N 1.154 109.502 108.800 -0.753 0.000 2.491 41 G HA2 0.392 4.359 3.960 0.011 0.000 0.242 41 G HA3 0.392 4.359 3.960 0.011 0.000 0.242 41 G C -0.396 174.243 174.900 -0.435 0.000 1.266 41 G CA -0.448 43.910 45.100 -1.236 0.000 0.844 41 G HN 0.368 nan 8.290 nan 0.000 0.571 42 S N -0.552 115.140 115.700 -0.012 0.000 2.508 42 S HA 0.321 4.798 4.470 0.011 0.000 0.284 42 S C 1.682 176.492 174.600 0.349 0.000 1.192 42 S CA 0.051 58.347 58.200 0.161 0.000 1.070 42 S CB 1.104 64.379 63.200 0.126 0.000 1.004 42 S HN 0.997 nan 8.310 nan 0.000 0.493 43 S N 3.028 118.863 115.700 0.226 0.000 2.507 43 S HA -0.077 4.399 4.470 0.011 0.000 0.235 43 S C 1.435 176.111 174.600 0.127 0.000 0.988 43 S CA 1.010 59.328 58.200 0.195 0.000 0.944 43 S CB -0.454 62.821 63.200 0.125 0.000 0.762 43 S HN 0.819 nan 8.310 nan 0.000 0.526 44 S N 0.137 115.908 115.700 0.119 0.000 2.556 44 S HA 0.636 5.112 4.470 0.011 0.000 0.216 44 S C 0.696 175.348 174.600 0.085 0.000 0.970 44 S CA -0.067 58.180 58.200 0.080 0.000 0.912 44 S CB 0.253 63.489 63.200 0.061 0.000 0.790 44 S HN 0.775 nan 8.310 nan 0.000 0.504 45 A N 0.691 123.595 122.820 0.140 0.000 3.176 45 A HA 0.537 4.863 4.320 0.011 0.000 0.265 45 A C 0.143 177.790 177.584 0.106 0.000 0.936 45 A CA -0.592 51.522 52.037 0.127 0.000 1.033 45 A CB -0.789 18.310 19.000 0.165 0.000 1.158 45 A HN 0.460 nan 8.150 nan 0.000 0.485 46 c N 2.667 121.242 118.600 -0.042 0.000 2.634 46 c HA 0.402 4.979 4.570 0.011 0.000 0.417 46 c C -1.092 172.746 174.090 -0.421 0.000 1.334 46 c CA -0.065 56.054 56.329 -0.350 0.000 1.829 46 c CB -0.063 42.299 42.510 -0.246 0.000 2.665 46 c HN 0.689 nan 8.230 nan 0.000 0.614 47 P HA 0.303 nan 4.420 nan 0.000 0.289 47 P C 0.212 177.295 177.300 -0.362 0.000 1.300 47 P CA -0.599 62.199 63.100 -0.504 0.000 0.828 47 P CB 0.827 32.103 31.700 -0.706 0.000 1.235 48 K N -0.701 119.543 120.400 -0.260 0.000 2.057 48 K HA 0.050 4.376 4.320 0.011 0.000 0.206 48 K C 0.012 176.440 176.600 -0.286 0.000 1.050 48 K CA 1.153 57.295 56.287 -0.242 0.000 0.935 48 K CB -0.065 32.299 32.500 -0.225 0.000 0.715 48 K HN 0.228 nan 8.250 nan 0.000 0.439 49 V N 1.674 121.412 119.914 -0.293 0.000 2.709 49 V HA 0.375 4.502 4.120 0.011 0.000 0.308 49 V C -0.673 175.353 176.094 -0.113 0.000 1.062 49 V CA -0.833 61.333 62.300 -0.224 0.000 0.901 49 V CB 1.914 33.555 31.823 -0.305 0.000 1.003 49 V HN 0.062 nan 8.190 nan 0.000 0.425 50 I N 4.501 125.061 120.570 -0.017 0.000 2.389 50 I HA 0.418 4.594 4.170 0.011 0.000 0.288 50 I C -1.404 174.831 176.117 0.196 0.000 0.999 50 I CA -0.729 60.633 61.300 0.103 0.000 1.129 50 I CB 1.640 39.694 38.000 0.089 0.000 1.288 50 I HN 0.680 nan 8.210 nan 0.000 0.444 51 Y N 8.225 128.589 120.300 0.107 0.000 2.328 51 Y HA 0.647 5.242 4.550 0.076 0.000 0.333 51 Y C -1.075 174.891 175.900 0.110 0.000 0.958 51 Y CA -1.124 57.047 58.100 0.119 0.000 1.167 51 Y CB 0.928 39.467 38.460 0.131 0.000 1.151 51 Y HN 0.360 nan 8.280 nan 0.000 0.470 52 I N 7.916 128.273 120.570 -0.356 0.000 2.406 52 I HA 0.352 4.528 4.170 0.011 0.000 0.290 52 I C -1.332 174.510 176.117 -0.459 0.000 0.999 52 I CA -0.789 60.243 61.300 -0.446 0.000 1.124 52 I CB 1.520 39.190 38.000 -0.550 0.000 1.289 52 I HN 0.599 nan 8.210 nan 0.000 0.441 53 F N 5.889 125.517 119.950 -0.537 0.000 2.547 53 F HA 0.761 5.270 4.527 -0.030 0.000 0.316 53 F C -0.615 175.130 175.800 -0.091 0.000 1.121 53 F CA -0.506 57.313 58.000 -0.301 0.000 0.911 53 F CB 1.556 40.376 39.000 -0.301 0.000 1.179 53 F HN 0.446 nan 8.300 nan 0.000 0.443 54 A N 7.318 129.604 122.820 -0.890 0.000 2.273 54 A HA 0.593 4.919 4.320 0.011 0.000 0.315 54 A C -0.287 176.866 177.584 -0.717 0.000 1.256 54 A CA -0.870 50.842 52.037 -0.542 0.000 0.851 54 A CB 0.566 19.330 19.000 -0.393 0.000 1.172 54 A HN 0.934 nan 8.150 nan 0.000 0.508 55 R N 2.145 122.576 120.500 -0.114 0.000 2.747 55 R HA 0.661 5.008 4.340 0.011 0.000 0.278 55 R C 0.232 176.601 176.300 0.114 0.000 1.153 55 R CA 0.129 56.303 56.100 0.124 0.000 1.206 55 R CB 0.484 30.923 30.300 0.231 0.000 1.161 55 R HN 0.630 nan 8.270 nan 0.000 0.589 56 A N 1.079 123.957 122.820 0.096 0.000 2.304 56 A HA 0.302 4.629 4.320 0.011 0.000 0.271 56 A C -0.219 177.319 177.584 -0.077 0.000 1.091 56 A CA -0.634 51.341 52.037 -0.103 0.000 0.812 56 A CB 0.478 19.217 19.000 -0.435 0.000 1.056 56 A HN 0.788 nan 8.150 nan 0.000 0.489 57 S N 0.987 116.639 115.700 -0.081 0.000 2.642 57 S HA 0.244 4.720 4.470 0.011 0.000 0.308 57 S C 1.310 175.870 174.600 -0.067 0.000 1.255 57 S CA 1.206 59.368 58.200 -0.064 0.000 1.057 57 S CB -0.180 63.001 63.200 -0.032 0.000 0.785 57 S HN 2.188 nan 8.310 nan 0.000 0.500 58 T N -1.008 113.501 114.554 -0.076 0.000 6.885 58 T HA -0.258 4.098 4.350 0.011 0.000 0.286 58 T C -0.159 174.511 174.700 -0.050 0.000 2.119 58 T CA 1.492 63.559 62.100 -0.056 0.000 3.358 58 T CB -2.045 66.808 68.868 -0.026 0.000 1.764 58 T HN 0.760 nan 8.240 nan 0.000 1.202 59 E N 3.147 123.314 120.200 -0.055 0.000 2.354 59 E HA 0.380 4.736 4.350 0.011 0.000 0.269 59 E C -1.981 174.596 176.600 -0.039 0.000 1.036 59 E CA -1.609 54.776 56.400 -0.025 0.000 0.876 59 E CB 0.805 30.518 29.700 0.022 0.000 1.009 59 E HN 0.474 nan 8.360 nan 0.000 0.416 60 P HA 0.135 nan 4.420 nan 0.000 0.277 60 P C 0.485 177.775 177.300 -0.016 0.000 1.271 60 P CA 0.006 63.090 63.100 -0.027 0.000 0.795 60 P CB 0.620 32.309 31.700 -0.019 0.000 1.101 61 G N 1.522 110.309 108.800 -0.021 0.000 2.564 61 G HA2 -0.304 3.662 3.960 0.011 0.000 0.273 61 G HA3 -0.304 3.662 3.960 0.011 0.000 0.273 61 G C 0.475 175.371 174.900 -0.007 0.000 1.242 61 G CA 0.656 45.750 45.100 -0.009 0.000 0.951 61 G HN 0.827 nan 8.290 nan 0.000 0.564 62 N N -1.282 117.432 118.700 0.024 0.000 2.171 62 N HA 0.218 4.965 4.740 0.011 0.000 0.212 62 N C 1.578 177.173 175.510 0.143 0.000 1.184 62 N CA 1.044 54.124 53.050 0.051 0.000 0.888 62 N CB 0.357 38.866 38.487 0.036 0.000 1.038 62 N HN 0.431 nan 8.380 nan 0.000 0.517 63 M N -0.217 119.475 119.600 0.154 0.000 2.379 63 M HA 0.324 4.810 4.480 0.011 0.000 0.265 63 M C 0.924 177.373 176.300 0.250 0.000 1.095 63 M CA 0.563 56.015 55.300 0.252 0.000 1.075 63 M CB -0.295 32.367 32.600 0.102 0.000 1.443 63 M HN 0.271 nan 8.290 nan 0.000 0.519 64 G N 2.698 111.590 108.800 0.153 0.000 2.601 64 G HA2 -0.263 3.703 3.960 0.011 0.000 0.252 64 G HA3 -0.263 3.703 3.960 0.011 0.000 0.252 64 G C 0.340 175.252 174.900 0.020 0.000 1.294 64 G CA 0.087 45.248 45.100 0.100 0.000 0.912 64 G HN 0.581 nan 8.290 nan 0.000 0.574 65 I N -2.301 118.256 120.570 -0.021 0.000 4.225 65 I HA 0.414 4.590 4.170 0.011 0.000 0.327 65 I C 1.016 177.035 176.117 -0.163 0.000 1.422 65 I CA 0.789 62.044 61.300 -0.074 0.000 1.150 65 I CB 0.131 38.098 38.000 -0.056 0.000 1.192 65 I HN 0.602 nan 8.210 nan 0.000 0.440 66 S N 1.619 117.174 115.700 -0.242 0.000 3.853 66 S HA 0.552 5.028 4.470 0.011 0.000 0.186 66 S C 1.891 176.244 174.600 -0.412 0.000 0.956 66 S CA 0.355 58.231 58.200 -0.539 0.000 1.468 66 S CB -0.276 62.247 63.200 -1.128 0.000 0.854 66 S HN 0.209 nan 8.310 nan 0.000 0.807 67 A N 1.575 124.112 122.820 -0.472 0.000 1.948 67 A HA 0.098 4.424 4.320 0.011 0.000 0.220 67 A C 2.156 179.395 177.584 -0.574 0.000 1.177 67 A CA 2.174 53.932 52.037 -0.464 0.000 0.636 67 A CB -1.902 16.723 19.000 -0.625 0.000 0.815 67 A HN 0.783 nan 8.150 nan 0.000 0.449 68 G N 0.150 108.336 108.800 -1.023 0.000 2.484 68 G HA2 -0.162 3.804 3.960 0.011 0.000 0.215 68 G HA3 -0.162 3.804 3.960 0.011 0.000 0.215 68 G C -0.075 174.518 174.900 -0.512 0.000 1.219 68 G CA 1.203 45.326 45.100 -1.629 0.000 0.791 68 G HN 0.529 nan 8.290 nan 0.000 0.550 69 P HA -0.057 nan 4.420 nan 0.000 0.219 69 P C 1.752 178.978 177.300 -0.124 0.000 1.146 69 P CA 0.945 63.964 63.100 -0.135 0.000 0.808 69 P CB -0.041 31.598 31.700 -0.103 0.000 0.779 70 I N -1.139 119.330 120.570 -0.168 0.000 2.333 70 I HA -0.133 4.044 4.170 0.011 0.000 0.246 70 I C 2.443 178.481 176.117 -0.131 0.000 1.106 70 I CA 0.855 62.079 61.300 -0.127 0.000 1.411 70 I CB -0.500 37.429 38.000 -0.117 0.000 1.082 70 I HN -0.224 nan 8.210 nan 0.000 0.420 71 V N 1.033 120.845 119.914 -0.170 0.000 2.358 71 V HA -0.259 3.867 4.120 0.011 0.000 0.246 71 V C 2.714 178.626 176.094 -0.304 0.000 1.047 71 V CA 1.866 64.058 62.300 -0.180 0.000 1.035 71 V CB -1.032 30.732 31.823 -0.098 0.000 0.658 71 V HN 0.466 nan 8.190 nan 0.000 0.452 72 A N 0.243 122.909 122.820 -0.257 0.000 1.883 72 A HA -0.273 4.053 4.320 0.011 0.000 0.217 72 A C 1.958 179.499 177.584 -0.071 0.000 1.186 72 A CA 2.273 54.220 52.037 -0.150 0.000 0.624 72 A CB -0.668 18.398 19.000 0.110 0.000 0.822 72 A HN 0.536 nan 8.150 nan 0.000 0.444 73 D N -0.250 120.117 120.400 -0.054 0.000 2.183 73 D HA 0.066 4.713 4.640 0.011 0.000 0.203 73 D C 2.127 178.406 176.300 -0.035 0.000 0.969 73 D CA 1.301 55.283 54.000 -0.029 0.000 0.842 73 D CB -0.336 40.446 40.800 -0.029 0.000 0.957 73 D HN 0.431 nan 8.370 nan 0.000 0.484 74 A N 0.270 123.056 122.820 -0.057 0.000 1.969 74 A HA -0.052 4.274 4.320 0.011 0.000 0.218 74 A C 2.223 179.785 177.584 -0.037 0.000 1.169 74 A CA 0.710 52.718 52.037 -0.049 0.000 0.635 74 A CB -0.573 18.397 19.000 -0.050 0.000 0.810 74 A HN 0.198 nan 8.150 nan 0.000 0.445 75 L N -0.836 120.366 121.223 -0.035 0.000 2.109 75 L HA -0.109 4.237 4.340 0.011 0.000 0.207 75 L C 2.320 179.271 176.870 0.135 0.000 1.086 75 L CA 1.174 56.055 54.840 0.069 0.000 0.760 75 L CB -0.416 41.643 42.059 0.001 0.000 0.910 75 L HN 0.430 nan 8.230 nan 0.000 0.437 76 E N -0.344 119.897 120.200 0.067 0.000 2.427 76 E HA -0.099 4.257 4.350 0.011 0.000 0.196 76 E C 2.154 178.779 176.600 0.042 0.000 1.028 76 E CA 0.246 56.696 56.400 0.083 0.000 0.864 76 E CB 0.219 29.961 29.700 0.070 0.000 0.813 76 E HN 0.404 nan 8.360 nan 0.000 0.514 77 R N 0.259 120.759 120.500 -0.000 0.000 2.080 77 R HA 0.047 4.393 4.340 0.011 0.000 0.222 77 R C 2.293 178.544 176.300 -0.083 0.000 1.107 77 R CA 0.605 56.686 56.100 -0.032 0.000 0.980 77 R CB -0.025 30.253 30.300 -0.038 0.000 0.879 77 R HN 0.101 nan 8.270 nan 0.000 0.439 78 I N -0.588 119.890 120.570 -0.154 0.000 2.208 78 I HA -0.293 3.884 4.170 0.011 0.000 0.245 78 I C 1.279 177.105 176.117 -0.485 0.000 1.097 78 I CA 1.645 62.718 61.300 -0.379 0.000 1.363 78 I CB -0.023 37.618 38.000 -0.599 0.000 1.051 78 I HN 0.207 nan 8.210 nan 0.000 0.413 79 Y N -0.165 120.131 120.300 -0.006 0.000 2.483 79 Y HA 0.446 5.009 4.550 0.022 0.000 0.258 79 Y C 1.131 177.033 175.900 0.003 0.000 1.083 79 Y CA 0.198 58.296 58.100 -0.004 0.000 1.283 79 Y CB 0.591 39.048 38.460 -0.005 0.000 1.178 79 Y HN 0.111 nan 8.280 nan 0.000 0.515 80 G N 0.375 109.249 108.800 0.124 0.000 2.712 80 G HA2 0.052 4.019 3.960 0.011 0.000 0.686 80 G HA3 0.052 4.019 3.960 0.011 0.000 0.686 80 G C 0.469 175.433 174.900 0.107 0.000 1.181 80 G CA -0.478 44.677 45.100 0.091 0.000 0.762 80 G HN 0.409 nan 8.290 nan 0.000 0.641 81 A N 0.767 123.639 122.820 0.087 0.000 2.014 81 A HA 0.059 4.386 4.320 0.011 0.000 0.218 81 A C 2.007 179.665 177.584 0.123 0.000 1.163 81 A CA 1.874 53.970 52.037 0.099 0.000 0.652 81 A CB -0.237 18.809 19.000 0.077 0.000 0.808 81 A HN 0.738 nan 8.150 nan 0.000 0.449 82 N N -0.639 118.126 118.700 0.109 0.000 2.446 82 N HA -0.078 4.668 4.740 0.011 0.000 0.179 82 N C 0.138 175.715 175.510 0.112 0.000 1.054 82 N CA 0.778 53.903 53.050 0.126 0.000 0.905 82 N CB 0.067 38.611 38.487 0.096 0.000 0.973 82 N HN 0.297 nan 8.380 nan 0.000 0.448 83 D N 0.337 120.784 120.400 0.078 0.000 2.368 83 D HA 0.137 4.783 4.640 0.011 0.000 0.218 83 D C -0.819 175.467 176.300 -0.023 0.000 1.112 83 D CA 0.159 54.164 54.000 0.009 0.000 0.834 83 D CB 0.648 41.470 40.800 0.036 0.000 0.953 83 D HN -0.166 nan 8.370 nan 0.000 0.505 84 V N 1.339 121.293 119.914 0.067 0.000 2.525 84 V HA 0.297 4.423 4.120 0.011 0.000 0.299 84 V C -0.683 175.573 176.094 0.269 0.000 1.034 84 V CA -1.057 61.300 62.300 0.095 0.000 0.863 84 V CB 1.651 33.557 31.823 0.139 0.000 0.999 84 V HN 0.018 nan 8.190 nan 0.000 0.423 85 W N 3.911 125.246 121.300 0.058 0.000 2.335 85 W HA 0.569 5.163 4.660 -0.111 0.000 0.306 85 W C -0.227 176.351 176.519 0.097 0.000 1.216 85 W CA -1.045 56.335 57.345 0.058 0.000 1.237 85 W CB 1.212 30.690 29.460 0.030 0.000 1.243 85 W HN 0.277 nan 8.180 nan 0.000 0.493 86 V N 4.428 124.520 119.914 0.297 0.000 2.394 86 V HA 0.285 4.412 4.120 0.011 0.000 0.282 86 V C -0.187 175.972 176.094 0.108 0.000 1.031 86 V CA -0.727 61.723 62.300 0.250 0.000 0.881 86 V CB 1.157 33.137 31.823 0.261 0.000 0.982 86 V HN 0.377 nan 8.190 nan 0.000 0.451 87 Q N 3.389 123.199 119.800 0.016 0.000 2.285 87 Q HA 0.669 5.016 4.340 0.011 0.000 0.269 87 Q C -0.313 175.635 176.000 -0.087 0.000 1.030 87 Q CA -0.104 55.673 55.803 -0.042 0.000 0.788 87 Q CB 2.065 30.770 28.738 -0.055 0.000 1.266 87 Q HN 0.868 nan 8.270 nan 0.000 0.438 88 G N 1.428 110.214 108.800 -0.024 0.000 2.412 88 G HA2 0.512 4.479 3.960 0.011 0.000 0.318 88 G HA3 0.512 4.479 3.960 0.011 0.000 0.318 88 G C -0.970 173.922 174.900 -0.014 0.000 1.146 88 G CA -0.584 44.530 45.100 0.023 0.000 0.882 88 G HN 0.500 nan 8.290 nan 0.000 0.501 89 V N 2.284 122.197 119.914 -0.001 0.000 2.356 89 V HA 0.500 4.626 4.120 0.011 0.000 0.258 89 V C 1.054 177.230 176.094 0.138 0.000 1.065 89 V CA 0.564 62.873 62.300 0.015 0.000 0.935 89 V CB 0.156 31.953 31.823 -0.042 0.000 1.061 89 V HN 0.948 nan 8.190 nan 0.000 0.484 90 G N 2.789 111.632 108.800 0.071 0.000 3.414 90 G HA2 0.702 4.669 3.960 0.011 0.000 0.189 90 G HA3 0.702 4.669 3.960 0.011 0.000 0.189 90 G C 0.688 175.623 174.900 0.059 0.000 1.329 90 G CA 0.293 45.426 45.100 0.056 0.000 0.851 90 G HN 1.170 nan 8.290 nan 0.000 0.671 91 G N 0.750 109.562 108.800 0.021 0.000 2.622 91 G HA2 -0.255 3.711 3.960 0.011 0.000 0.307 91 G HA3 -0.255 3.711 3.960 0.011 0.000 0.307 91 G C -0.384 174.535 174.900 0.031 0.000 1.226 91 G CA 1.071 46.183 45.100 0.019 0.000 0.997 91 G HN 0.825 nan 8.290 nan 0.000 0.551 92 P HA 0.029 nan 4.420 nan 0.000 0.234 92 P C 0.407 177.773 177.300 0.110 0.000 1.167 92 P CA 0.783 63.915 63.100 0.054 0.000 0.763 92 P CB 0.010 31.737 31.700 0.045 0.000 0.835 93 Y N 2.257 122.543 120.300 -0.024 0.000 2.644 93 Y HA 0.102 4.654 4.550 0.003 0.000 0.354 93 Y C 1.265 177.151 175.900 -0.023 0.000 1.166 93 Y CA -0.864 57.219 58.100 -0.029 0.000 1.591 93 Y CB -0.700 37.733 38.460 -0.044 0.000 1.346 93 Y HN -0.182 nan 8.280 nan 0.000 0.497 94 L N 5.396 126.549 121.223 -0.116 0.000 2.492 94 L HA 0.133 4.480 4.340 0.011 0.000 0.223 94 L C 1.639 178.292 176.870 -0.361 0.000 1.132 94 L CA 0.507 55.225 54.840 -0.204 0.000 0.850 94 L CB -0.580 41.437 42.059 -0.071 0.000 0.966 94 L HN 0.794 nan 8.230 nan 0.000 0.454 95 A N 1.373 123.826 122.820 -0.613 0.000 2.783 95 A HA -0.219 4.107 4.320 0.011 0.000 0.292 95 A C 0.432 177.928 177.584 -0.146 0.000 1.495 95 A CA 0.955 52.721 52.037 -0.451 0.000 0.787 95 A CB -2.283 16.379 19.000 -0.563 0.000 1.017 95 A HN 0.689 nan 8.150 nan 0.000 0.516 96 D N -1.125 119.238 120.400 -0.061 0.000 2.341 96 D HA 0.285 4.931 4.640 0.011 0.000 0.245 96 D C 1.071 177.395 176.300 0.040 0.000 1.106 96 D CA -0.174 53.822 54.000 -0.006 0.000 0.905 96 D CB 0.923 41.731 40.800 0.013 0.000 1.202 96 D HN 0.304 nan 8.370 nan 0.000 0.426 97 L N 2.628 123.885 121.223 0.055 0.000 2.093 97 L HA -0.082 4.265 4.340 0.011 0.000 0.208 97 L C 2.527 179.514 176.870 0.194 0.000 1.085 97 L CA 1.885 56.786 54.840 0.103 0.000 0.755 97 L CB -0.742 41.381 42.059 0.106 0.000 0.904 97 L HN 0.688 nan 8.230 nan 0.000 0.435 98 A N -1.430 121.494 122.820 0.173 0.000 1.917 98 A HA -0.260 4.067 4.320 0.011 0.000 0.219 98 A C 2.413 180.155 177.584 0.263 0.000 1.182 98 A CA 2.227 54.397 52.037 0.221 0.000 0.633 98 A CB -0.997 18.067 19.000 0.108 0.000 0.819 98 A HN 0.498 nan 8.150 nan 0.000 0.448 99 S N 0.432 116.225 115.700 0.156 0.000 2.419 99 S HA -0.140 4.336 4.470 0.011 0.000 0.233 99 S C 1.698 176.339 174.600 0.069 0.000 1.016 99 S CA 0.914 59.183 58.200 0.115 0.000 0.974 99 S CB -0.539 62.723 63.200 0.104 0.000 0.786 99 S HN 0.667 nan 8.310 nan 0.000 0.492 100 N N 0.705 119.412 118.700 0.012 0.000 2.322 100 N HA -0.115 4.631 4.740 0.011 0.000 0.189 100 N C 0.622 175.927 175.510 -0.342 0.000 1.012 100 N CA 1.136 54.065 53.050 -0.201 0.000 0.880 100 N CB -0.251 38.010 38.487 -0.378 0.000 0.967 100 N HN 0.455 nan 8.380 nan 0.000 0.439 101 F N 0.644 120.607 119.950 0.022 0.000 2.695 101 F HA 0.286 4.820 4.527 0.013 0.000 0.303 101 F C 1.017 176.825 175.800 0.012 0.000 1.091 101 F CA -0.280 57.730 58.000 0.016 0.000 1.300 101 F CB 0.093 39.103 39.000 0.016 0.000 1.071 101 F HN -0.178 nan 8.300 nan 0.000 0.578 102 L N 2.235 123.532 121.223 0.123 0.000 2.452 102 L HA 0.109 4.455 4.340 0.011 0.000 0.267 102 L C -0.727 176.167 176.870 0.040 0.000 1.188 102 L CA -1.596 53.290 54.840 0.076 0.000 0.821 102 L CB 0.251 42.342 42.059 0.054 0.000 1.102 102 L HN -0.149 nan 8.230 nan 0.000 0.470 103 P HA -0.178 nan 4.420 nan 0.000 0.217 103 P C 0.383 177.680 177.300 -0.004 0.000 1.148 103 P CA 1.317 64.427 63.100 0.015 0.000 0.828 103 P CB 0.144 31.853 31.700 0.015 0.000 0.783 104 D N -1.408 118.988 120.400 -0.007 0.000 2.340 104 D HA 0.129 4.775 4.640 0.011 0.000 0.220 104 D C 1.572 177.853 176.300 -0.032 0.000 1.039 104 D CA 0.856 54.845 54.000 -0.019 0.000 0.866 104 D CB -0.224 40.564 40.800 -0.020 0.000 0.913 104 D HN 0.212 nan 8.370 nan 0.000 0.523 105 G N 0.597 109.373 108.800 -0.040 0.000 2.184 105 G HA2 -0.260 3.706 3.960 0.011 0.000 0.264 105 G HA3 -0.260 3.706 3.960 0.011 0.000 0.264 105 G C 0.586 175.456 174.900 -0.050 0.000 0.975 105 G CA 0.875 45.935 45.100 -0.066 0.000 0.642 105 G HN 0.550 nan 8.290 nan 0.000 0.536 106 T N -1.352 113.185 114.554 -0.028 0.000 2.661 106 T HA 0.603 4.960 4.350 0.011 0.000 0.305 106 T C 0.132 174.835 174.700 0.006 0.000 1.441 106 T CA 0.975 63.070 62.100 -0.009 0.000 0.999 106 T CB 0.760 69.587 68.868 -0.068 0.000 1.650 106 T HN 1.497 nan 8.240 nan 0.000 0.489 107 S N 0.895 116.612 115.700 0.029 0.000 2.580 107 S HA 0.336 4.812 4.470 0.011 0.000 0.274 107 S C 1.613 176.212 174.600 -0.001 0.000 1.329 107 S CA 0.412 58.630 58.200 0.030 0.000 1.036 107 S CB 1.229 64.466 63.200 0.062 0.000 0.919 107 S HN 0.887 nan 8.310 nan 0.000 0.515 108 S N 2.719 118.421 115.700 0.003 0.000 2.400 108 S HA -0.154 4.322 4.470 0.011 0.000 0.232 108 S C 1.956 176.554 174.600 -0.004 0.000 1.025 108 S CA 1.321 59.518 58.200 -0.005 0.000 0.993 108 S CB -1.028 62.173 63.200 0.002 0.000 0.808 108 S HN 1.043 nan 8.310 nan 0.000 0.478 109 A N 0.714 123.540 122.820 0.011 0.000 2.014 109 A HA 0.387 4.714 4.320 0.011 0.000 0.218 109 A C 2.398 179.989 177.584 0.012 0.000 1.163 109 A CA 1.488 53.535 52.037 0.017 0.000 0.652 109 A CB -1.075 17.944 19.000 0.032 0.000 0.808 109 A HN 0.760 nan 8.150 nan 0.000 0.449 110 A N -0.029 122.791 122.820 0.000 0.000 1.897 110 A HA 0.037 4.363 4.320 0.011 0.000 0.215 110 A C 2.062 179.563 177.584 -0.138 0.000 1.181 110 A CA 1.235 53.229 52.037 -0.071 0.000 0.620 110 A CB -0.510 18.375 19.000 -0.192 0.000 0.821 110 A HN 0.439 nan 8.150 nan 0.000 0.443 111 I N 0.018 120.523 120.570 -0.108 0.000 2.127 111 I HA -0.311 3.866 4.170 0.011 0.000 0.241 111 I C 2.281 178.375 176.117 -0.040 0.000 1.075 111 I CA 1.746 62.997 61.300 -0.083 0.000 1.334 111 I CB -0.445 37.518 38.000 -0.061 0.000 1.040 111 I HN 0.347 nan 8.210 nan 0.000 0.405 112 N N 0.290 118.976 118.700 -0.023 0.000 2.104 112 N HA -0.262 4.485 4.740 0.011 0.000 0.190 112 N C 1.759 177.267 175.510 -0.003 0.000 1.024 112 N CA 1.363 54.410 53.050 -0.006 0.000 0.853 112 N CB -0.109 38.377 38.487 -0.001 0.000 1.008 112 N HN 0.270 nan 8.380 nan 0.000 0.424 113 E N 0.461 120.654 120.200 -0.013 0.000 2.072 113 E HA -0.022 4.335 4.350 0.011 0.000 0.191 113 E C 1.757 178.335 176.600 -0.036 0.000 0.985 113 E CA 1.322 57.713 56.400 -0.014 0.000 0.801 113 E CB -0.391 29.310 29.700 0.002 0.000 0.750 113 E HN 0.355 nan 8.360 nan 0.000 0.452 114 A N 0.761 123.549 122.820 -0.053 0.000 1.902 114 A HA -0.179 4.147 4.320 0.011 0.000 0.217 114 A C 2.250 179.883 177.584 0.082 0.000 1.181 114 A CA 1.678 53.681 52.037 -0.057 0.000 0.623 114 A CB -0.496 18.480 19.000 -0.041 0.000 0.818 114 A HN 0.212 nan 8.150 nan 0.000 0.443 115 R N -1.070 119.497 120.500 0.111 0.000 2.073 115 R HA -0.127 4.220 4.340 0.011 0.000 0.234 115 R C 2.538 178.904 176.300 0.110 0.000 1.134 115 R CA 1.492 57.680 56.100 0.146 0.000 0.952 115 R CB -0.350 29.988 30.300 0.064 0.000 0.850 115 R HN 0.560 nan 8.270 nan 0.000 0.433 116 R N 1.014 121.543 120.500 0.048 0.000 2.113 116 R HA -0.186 4.160 4.340 0.011 0.000 0.244 116 R C 2.207 178.520 176.300 0.022 0.000 1.142 116 R CA 1.681 57.798 56.100 0.029 0.000 0.953 116 R CB -0.336 29.969 30.300 0.008 0.000 0.860 116 R HN 0.200 nan 8.270 nan 0.000 0.438 117 L N -0.659 120.547 121.223 -0.028 0.000 2.056 117 L HA -0.136 4.210 4.340 0.011 0.000 0.207 117 L C 2.323 179.146 176.870 -0.078 0.000 1.078 117 L CA 0.996 55.782 54.840 -0.090 0.000 0.749 117 L CB -0.460 41.480 42.059 -0.198 0.000 0.901 117 L HN 0.132 nan 8.230 nan 0.000 0.433 118 F N 0.364 120.307 119.950 -0.011 0.000 2.171 118 F HA -0.211 4.381 4.527 0.108 0.000 0.300 118 F C 2.657 178.461 175.800 0.007 0.000 1.090 118 F CA 1.637 59.632 58.000 -0.008 0.000 1.293 118 F CB -1.040 37.938 39.000 -0.037 0.000 1.013 118 F HN 0.009 nan 8.300 nan 0.000 0.486 119 T N 0.284 114.954 114.554 0.194 0.000 2.821 119 T HA -0.118 4.238 4.350 0.011 0.000 0.267 119 T C 2.291 177.046 174.700 0.092 0.000 1.046 119 T CA 0.758 62.929 62.100 0.117 0.000 1.139 119 T CB -0.398 68.519 68.868 0.081 0.000 0.871 119 T HN 0.184 nan 8.240 nan 0.000 0.454 120 L N 0.676 121.946 121.223 0.078 0.000 2.093 120 L HA -0.063 4.284 4.340 0.011 0.000 0.208 120 L C 2.876 179.810 176.870 0.106 0.000 1.085 120 L CA 1.281 56.165 54.840 0.074 0.000 0.755 120 L CB -0.662 41.428 42.059 0.052 0.000 0.904 120 L HN 0.276 nan 8.230 nan 0.000 0.435 121 A N 0.013 122.903 122.820 0.116 0.000 1.908 121 A HA -0.293 4.033 4.320 0.011 0.000 0.218 121 A C 2.077 179.724 177.584 0.105 0.000 1.181 121 A CA 2.111 54.230 52.037 0.137 0.000 0.627 121 A CB -0.858 18.222 19.000 0.134 0.000 0.818 121 A HN 0.603 nan 8.150 nan 0.000 0.445 122 N N -0.878 117.882 118.700 0.099 0.000 2.244 122 N HA -0.123 4.624 4.740 0.011 0.000 0.183 122 N C 1.556 177.101 175.510 0.058 0.000 1.016 122 N CA 1.817 54.910 53.050 0.071 0.000 0.866 122 N CB -0.121 38.409 38.487 0.072 0.000 0.980 122 N HN 0.417 nan 8.380 nan 0.000 0.430 123 T N 1.060 115.654 114.554 0.066 0.000 2.737 123 T HA -0.029 4.327 4.350 0.011 0.000 0.265 123 T C 1.861 176.600 174.700 0.065 0.000 1.038 123 T CA 1.028 63.163 62.100 0.058 0.000 1.144 123 T CB 0.063 68.965 68.868 0.057 0.000 0.866 123 T HN 0.300 nan 8.240 nan 0.000 0.434 124 K N -0.136 120.321 120.400 0.094 0.000 2.044 124 K HA 0.096 4.423 4.320 0.011 0.000 0.204 124 K C 0.612 177.259 176.600 0.078 0.000 1.045 124 K CA 0.744 57.105 56.287 0.122 0.000 0.951 124 K CB 0.206 32.846 32.500 0.234 0.000 0.738 124 K HN 0.204 nan 8.250 nan 0.000 0.443 125 c N 2.375 121.001 118.600 0.043 0.000 3.169 125 c HA 0.254 4.830 4.570 0.011 0.000 0.232 125 c C -1.725 172.349 174.090 -0.028 0.000 1.316 125 c CA -1.312 54.993 56.329 -0.040 0.000 1.545 125 c CB 0.536 42.939 42.510 -0.179 0.000 1.785 125 c HN 0.332 nan 8.230 nan 0.000 0.454 126 P HA -0.108 nan 4.420 nan 0.000 0.225 126 P C 0.754 178.045 177.300 -0.015 0.000 1.148 126 P CA 1.511 64.611 63.100 0.001 0.000 0.779 126 P CB 0.286 31.990 31.700 0.007 0.000 0.780 127 N N -0.473 118.205 118.700 -0.035 0.000 2.299 127 N HA 0.114 4.861 4.740 0.011 0.000 0.187 127 N C 0.807 176.276 175.510 -0.068 0.000 1.099 127 N CA 0.026 53.049 53.050 -0.045 0.000 0.867 127 N CB -0.053 38.408 38.487 -0.044 0.000 0.974 127 N HN 0.101 nan 8.380 nan 0.000 0.477 128 A N 0.689 123.454 122.820 -0.091 0.000 2.407 128 A HA 0.612 4.939 4.320 0.011 0.000 0.248 128 A C 0.337 177.874 177.584 -0.079 0.000 1.082 128 A CA -0.423 51.539 52.037 -0.126 0.000 0.785 128 A CB 0.242 19.124 19.000 -0.197 0.000 1.020 128 A HN 0.216 nan 8.150 nan 0.000 0.489 129 A N 2.122 124.886 122.820 -0.095 0.000 2.409 129 A HA 0.541 4.867 4.320 0.011 0.000 0.267 129 A C -0.002 177.576 177.584 -0.010 0.000 1.127 129 A CA -0.252 51.754 52.037 -0.052 0.000 0.795 129 A CB -0.295 18.653 19.000 -0.087 0.000 1.061 129 A HN 0.695 nan 8.150 nan 0.000 0.502 130 I N 3.317 123.924 120.570 0.062 0.000 2.365 130 I HA 0.417 4.594 4.170 0.011 0.000 0.291 130 I C 0.010 176.238 176.117 0.186 0.000 1.004 130 I CA -0.519 60.867 61.300 0.143 0.000 1.311 130 I CB 1.464 39.600 38.000 0.226 0.000 1.401 130 I HN 0.522 nan 8.210 nan 0.000 0.491 131 V N 2.545 122.603 119.914 0.239 0.000 2.914 131 V HA 0.912 5.038 4.120 0.011 0.000 0.314 131 V C -0.275 176.070 176.094 0.419 0.000 1.084 131 V CA -0.465 62.021 62.300 0.309 0.000 0.963 131 V CB 1.674 33.663 31.823 0.276 0.000 1.025 131 V HN 0.825 nan 8.190 nan 0.000 0.432 132 S N 1.394 117.346 115.700 0.420 0.000 2.618 132 S HA 1.012 5.489 4.470 0.011 0.000 0.277 132 S C -0.288 174.567 174.600 0.426 0.000 1.138 132 S CA -0.152 58.279 58.200 0.385 0.000 0.844 132 S CB 1.705 65.139 63.200 0.390 0.000 1.127 132 S HN 2.104 nan 8.310 nan 0.000 0.474 133 G N -1.057 108.000 108.800 0.428 0.000 2.690 133 G HA2 0.773 4.740 3.960 0.011 0.000 0.291 133 G HA3 0.773 4.740 3.960 0.011 0.000 0.291 133 G C -0.650 174.350 174.900 0.167 0.000 1.403 133 G CA -0.478 44.907 45.100 0.474 0.000 0.864 133 G HN 1.238 nan 8.290 nan 0.000 0.480 134 G N -1.322 107.551 108.800 0.122 0.000 2.667 134 G HA2 0.548 4.515 3.960 0.011 0.000 0.298 134 G HA3 0.548 4.515 3.960 0.011 0.000 0.298 134 G C -2.149 172.938 174.900 0.312 0.000 1.377 134 G CA -0.606 44.424 45.100 -0.116 0.000 0.964 134 G HN 0.759 nan 8.290 nan 0.000 0.493 135 Y N 2.105 122.477 120.300 0.119 0.000 2.328 135 Y HA 0.574 5.127 4.550 0.005 0.000 0.336 135 Y C 0.886 176.892 175.900 0.176 0.000 0.960 135 Y CA -0.192 58.096 58.100 0.313 0.000 1.134 135 Y CB 1.454 40.184 38.460 0.450 0.000 1.166 135 Y HN 1.100 nan 8.280 nan 0.000 0.464 136 S N 2.921 118.702 115.700 0.135 0.000 4.155 136 S HA -0.428 4.049 4.470 0.011 0.000 0.552 136 S C 1.702 176.300 174.600 -0.004 0.000 1.869 136 S CA 2.197 60.369 58.200 -0.046 0.000 4.246 136 S CB -1.532 61.446 63.200 -0.369 0.000 0.245 136 S HN 0.960 nan 8.310 nan 0.000 0.461 137 Q N 1.113 120.891 119.800 -0.037 0.000 2.226 137 Q HA -0.024 4.322 4.340 0.011 0.000 0.204 137 Q C 2.117 178.118 176.000 0.001 0.000 0.975 137 Q CA 1.739 57.550 55.803 0.013 0.000 0.866 137 Q CB -0.958 27.824 28.738 0.073 0.000 0.915 137 Q HN 0.775 nan 8.270 nan 0.000 0.440 138 G N -0.492 108.311 108.800 0.005 0.000 2.448 138 G HA2 -0.228 3.738 3.960 0.011 0.000 0.219 138 G HA3 -0.228 3.738 3.960 0.011 0.000 0.219 138 G C 1.330 176.142 174.900 -0.147 0.000 1.127 138 G CA 1.108 46.131 45.100 -0.129 0.000 0.766 138 G HN 0.324 nan 8.290 nan 0.000 0.552 139 T N 1.198 115.730 114.554 -0.037 0.000 2.720 139 T HA -0.058 4.298 4.350 0.011 0.000 0.268 139 T C 2.760 177.478 174.700 0.029 0.000 1.037 139 T CA 1.735 63.834 62.100 -0.002 0.000 1.144 139 T CB -0.270 68.688 68.868 0.151 0.000 0.864 139 T HN 0.378 nan 8.240 nan 0.000 0.444 140 A N 0.459 123.295 122.820 0.026 0.000 1.929 140 A HA 0.029 4.356 4.320 0.011 0.000 0.216 140 A C 2.524 180.061 177.584 -0.079 0.000 1.176 140 A CA 1.070 53.112 52.037 0.008 0.000 0.628 140 A CB -0.786 18.200 19.000 -0.023 0.000 0.816 140 A HN 0.363 nan 8.150 nan 0.000 0.444 141 V N 0.174 119.977 119.914 -0.184 0.000 2.282 141 V HA -0.337 3.789 4.120 0.011 0.000 0.249 141 V C 2.718 178.716 176.094 -0.161 0.000 1.057 141 V CA 2.168 64.305 62.300 -0.271 0.000 1.032 141 V CB -0.720 30.777 31.823 -0.543 0.000 0.645 141 V HN 0.502 nan 8.190 nan 0.000 0.447 142 M N -0.252 119.265 119.600 -0.138 0.000 2.059 142 M HA -0.118 4.369 4.480 0.011 0.000 0.259 142 M C 2.510 178.730 176.300 -0.135 0.000 1.072 142 M CA 2.354 57.596 55.300 -0.097 0.000 1.117 142 M CB -1.489 31.042 32.600 -0.115 0.000 1.320 142 M HN 0.405 nan 8.290 nan 0.000 0.408 143 A N 0.337 123.088 122.820 -0.114 0.000 1.917 143 A HA -0.099 4.228 4.320 0.011 0.000 0.219 143 A C 2.407 179.951 177.584 -0.066 0.000 1.182 143 A CA 2.266 54.259 52.037 -0.073 0.000 0.633 143 A CB -1.535 17.524 19.000 0.098 0.000 0.819 143 A HN 0.561 nan 8.150 nan 0.000 0.448 144 G N -0.317 108.450 108.800 -0.055 0.000 2.421 144 G HA2 -0.177 3.790 3.960 0.011 0.000 0.216 144 G HA3 -0.177 3.790 3.960 0.011 0.000 0.216 144 G C 2.024 176.884 174.900 -0.068 0.000 1.171 144 G CA 1.913 46.981 45.100 -0.053 0.000 0.775 144 G HN 0.854 nan 8.290 nan 0.000 0.543 145 S N 0.701 116.354 115.700 -0.078 0.000 2.345 145 S HA 0.010 4.487 4.470 0.011 0.000 0.219 145 S C 2.367 176.878 174.600 -0.149 0.000 1.031 145 S CA 1.031 59.195 58.200 -0.061 0.000 0.984 145 S CB -0.458 62.761 63.200 0.031 0.000 0.874 145 S HN 0.301 nan 8.310 nan 0.000 0.451 146 I N 3.091 123.496 120.570 -0.276 0.000 2.226 146 I HA -0.172 4.004 4.170 0.011 0.000 0.245 146 I C 2.930 178.876 176.117 -0.286 0.000 1.100 146 I CA 1.471 62.483 61.300 -0.479 0.000 1.374 146 I CB -0.651 36.888 38.000 -0.768 0.000 1.057 146 I HN 0.522 nan 8.210 nan 0.000 0.413 147 S N 0.510 116.107 115.700 -0.171 0.000 2.447 147 S HA -0.059 4.417 4.470 0.011 0.000 0.233 147 S C 1.849 176.418 174.600 -0.051 0.000 1.006 147 S CA 0.936 59.093 58.200 -0.071 0.000 0.957 147 S CB -0.664 62.517 63.200 -0.032 0.000 0.773 147 S HN 0.497 nan 8.310 nan 0.000 0.507 148 G N 0.471 109.232 108.800 -0.065 0.000 3.233 148 G HA2 0.452 4.418 3.960 0.011 0.000 0.234 148 G HA3 0.452 4.418 3.960 0.011 0.000 0.234 148 G C 0.200 175.073 174.900 -0.045 0.000 1.137 148 G CA -0.481 44.594 45.100 -0.042 0.000 0.763 148 G HN 0.400 nan 8.290 nan 0.000 0.549 149 L N 1.535 122.711 121.223 -0.077 0.000 2.439 149 L HA 0.339 4.685 4.340 0.011 0.000 0.261 149 L C 1.364 178.213 176.870 -0.036 0.000 1.153 149 L CA -0.664 54.134 54.840 -0.070 0.000 0.808 149 L CB 1.299 43.273 42.059 -0.142 0.000 1.126 149 L HN 0.212 nan 8.230 nan 0.000 0.460 150 S N -0.861 114.827 115.700 -0.019 0.000 2.572 150 S HA -0.036 4.441 4.470 0.011 0.000 0.267 150 S C 1.251 175.852 174.600 0.002 0.000 1.361 150 S CA -0.020 58.177 58.200 -0.004 0.000 1.009 150 S CB 0.923 64.125 63.200 0.002 0.000 0.888 150 S HN 0.810 nan 8.310 nan 0.000 0.553 151 T N -0.931 113.627 114.554 0.007 0.000 2.833 151 T HA -0.112 4.245 4.350 0.011 0.000 0.269 151 T C 1.732 176.440 174.700 0.014 0.000 1.054 151 T CA 1.695 63.803 62.100 0.013 0.000 1.135 151 T CB -1.399 67.472 68.868 0.005 0.000 0.869 151 T HN 0.674 nan 8.240 nan 0.000 0.466 152 T N 2.133 116.693 114.554 0.011 0.000 2.708 152 T HA 0.106 4.463 4.350 0.011 0.000 0.266 152 T C 1.903 176.615 174.700 0.019 0.000 1.037 152 T CA 1.397 63.505 62.100 0.013 0.000 1.146 152 T CB -0.397 68.478 68.868 0.012 0.000 0.865 152 T HN 0.430 nan 8.240 nan 0.000 0.435 153 I N 0.513 121.093 120.570 0.016 0.000 2.233 153 I HA -0.113 4.063 4.170 0.011 0.000 0.243 153 I C 2.563 178.682 176.117 0.003 0.000 1.093 153 I CA 1.151 62.460 61.300 0.015 0.000 1.380 153 I CB -0.316 37.687 38.000 0.005 0.000 1.067 153 I HN 0.135 nan 8.210 nan 0.000 0.413 154 K N 0.774 121.179 120.400 0.008 0.000 2.044 154 K HA -0.262 4.065 4.320 0.011 0.000 0.210 154 K C 2.000 178.699 176.600 0.166 0.000 1.049 154 K CA 1.824 58.182 56.287 0.118 0.000 0.927 154 K CB -0.504 32.109 32.500 0.189 0.000 0.713 154 K HN 0.387 nan 8.250 nan 0.000 0.443 155 N N 1.256 119.998 118.700 0.070 0.000 2.149 155 N HA -0.245 4.502 4.740 0.011 0.000 0.188 155 N C 1.828 177.364 175.510 0.042 0.000 1.019 155 N CA 1.310 54.380 53.050 0.033 0.000 0.857 155 N CB 0.065 38.557 38.487 0.008 0.000 0.997 155 N HN 0.322 nan 8.380 nan 0.000 0.426 156 Q N 0.076 119.906 119.800 0.051 0.000 2.297 156 Q HA 0.059 4.406 4.340 0.011 0.000 0.204 156 Q C 0.171 176.223 176.000 0.086 0.000 0.962 156 Q CA 0.309 56.144 55.803 0.054 0.000 0.879 156 Q CB 0.198 28.969 28.738 0.055 0.000 0.947 156 Q HN 0.427 nan 8.270 nan 0.000 0.462 157 I N 2.174 122.818 120.570 0.123 0.000 2.347 157 I HA -0.006 4.171 4.170 0.011 0.000 0.294 157 I C 0.731 176.978 176.117 0.217 0.000 1.090 157 I CA -0.293 61.112 61.300 0.176 0.000 1.314 157 I CB 0.849 38.904 38.000 0.092 0.000 1.423 157 I HN -0.098 nan 8.210 nan 0.000 0.503 158 K N 4.465 124.953 120.400 0.147 0.000 2.243 158 K HA 0.250 4.576 4.320 0.011 0.000 0.201 158 K C 0.764 177.416 176.600 0.087 0.000 1.051 158 K CA 0.148 56.479 56.287 0.074 0.000 0.970 158 K CB 0.380 32.890 32.500 0.017 0.000 0.755 158 K HN 0.779 nan 8.250 nan 0.000 0.465 159 G N -0.016 108.900 108.800 0.193 0.000 2.732 159 G HA2 0.451 4.418 3.960 0.011 0.000 0.296 159 G HA3 0.451 4.418 3.960 0.011 0.000 0.296 159 G C -1.649 173.479 174.900 0.380 0.000 1.448 159 G CA -0.540 44.740 45.100 0.300 0.000 0.911 159 G HN -0.143 nan 8.290 nan 0.000 0.528 160 V N 1.080 121.245 119.914 0.419 0.000 2.487 160 V HA 0.654 4.780 4.120 0.011 0.000 0.298 160 V C 0.202 176.354 176.094 0.097 0.000 1.028 160 V CA -0.852 61.584 62.300 0.227 0.000 0.860 160 V CB 1.582 33.455 31.823 0.082 0.000 0.991 160 V HN 1.114 nan 8.190 nan 0.000 0.427 161 V N 4.125 124.078 119.914 0.066 0.000 2.347 161 V HA 0.678 4.805 4.120 0.011 0.000 0.280 161 V C -0.592 175.278 176.094 -0.374 0.000 1.021 161 V CA -0.532 61.658 62.300 -0.183 0.000 0.847 161 V CB 1.182 32.988 31.823 -0.029 0.000 0.990 161 V HN 0.656 nan 8.190 nan 0.000 0.444 162 L N 5.908 126.802 121.223 -0.547 0.000 2.305 162 L HA 0.633 4.980 4.340 0.011 0.000 0.284 162 L C -0.998 175.567 176.870 -0.507 0.000 1.013 162 L CA -0.209 54.352 54.840 -0.465 0.000 0.819 162 L CB 1.465 43.184 42.059 -0.568 0.000 1.227 162 L HN 0.565 nan 8.230 nan 0.000 0.417 163 F N 1.008 120.971 119.950 0.022 0.000 2.402 163 F HA 0.551 5.077 4.527 -0.001 0.000 0.355 163 F C 0.989 176.681 175.800 -0.179 0.000 1.123 163 F CA -0.923 56.915 58.000 -0.270 0.000 1.021 163 F CB 1.807 40.630 39.000 -0.294 0.000 1.160 163 F HN 0.654 nan 8.300 nan 0.000 0.451 164 G N 2.410 111.081 108.800 -0.215 0.000 2.422 164 G HA2 -0.323 3.643 3.960 0.011 0.000 0.290 164 G HA3 -0.323 3.643 3.960 0.011 0.000 0.290 164 G C -0.850 174.196 174.900 0.243 0.000 1.059 164 G CA -0.691 44.537 45.100 0.213 0.000 1.242 164 G HN 0.688 nan 8.290 nan 0.000 0.520 165 Y N 2.693 123.007 120.300 0.023 0.000 2.620 165 Y HA 0.347 4.907 4.550 0.017 0.000 0.352 165 Y C 2.066 177.962 175.900 -0.006 0.000 1.140 165 Y CA -0.183 57.909 58.100 -0.012 0.000 1.529 165 Y CB -0.110 38.313 38.460 -0.061 0.000 1.321 165 Y HN 0.611 nan 8.280 nan 0.000 0.501 166 T N 0.370 114.967 114.554 0.071 0.000 2.918 166 T HA -0.151 4.206 4.350 0.011 0.000 0.271 166 T C 1.131 175.690 174.700 -0.234 0.000 1.104 166 T CA 1.328 63.387 62.100 -0.068 0.000 1.114 166 T CB -0.002 68.839 68.868 -0.045 0.000 0.855 166 T HN 0.448 nan 8.240 nan 0.000 0.518 167 K N 0.554 120.635 120.400 -0.531 0.000 2.455 167 K HA 0.268 4.594 4.320 0.011 0.000 0.206 167 K C 1.414 177.457 176.600 -0.929 0.000 1.027 167 K CA -0.072 55.853 56.287 -0.604 0.000 1.113 167 K CB 0.110 32.392 32.500 -0.363 0.000 0.850 167 K HN 0.330 nan 8.250 nan 0.000 0.503 168 N N 1.798 119.878 118.700 -1.033 0.000 2.060 168 N HA -0.179 4.567 4.740 0.011 0.000 0.195 168 N C 1.555 176.875 175.510 -0.316 0.000 1.028 168 N CA 1.377 54.017 53.050 -0.684 0.000 0.861 168 N CB -0.002 38.300 38.487 -0.308 0.000 1.029 168 N HN 0.202 nan 8.380 nan 0.000 0.428 169 L N -0.468 120.616 121.223 -0.232 0.000 2.162 169 L HA -0.040 4.306 4.340 0.011 0.000 0.205 169 L C 1.814 178.620 176.870 -0.106 0.000 1.086 169 L CA 0.827 55.592 54.840 -0.125 0.000 0.778 169 L CB -0.197 41.822 42.059 -0.067 0.000 0.928 169 L HN 0.236 nan 8.230 nan 0.000 0.446 170 Q N -0.140 119.579 119.800 -0.136 0.000 2.167 170 Q HA -0.126 4.221 4.340 0.011 0.000 0.202 170 Q C 1.294 177.245 176.000 -0.080 0.000 0.970 170 Q CA 1.347 57.092 55.803 -0.097 0.000 0.855 170 Q CB -0.012 28.663 28.738 -0.106 0.000 0.911 170 Q HN 0.350 nan 8.270 nan 0.000 0.438 171 N N -0.747 117.887 118.700 -0.110 0.000 2.205 171 N HA 0.202 4.948 4.740 0.011 0.000 0.201 171 N C -0.560 174.946 175.510 -0.008 0.000 1.128 171 N CA 0.028 53.055 53.050 -0.039 0.000 0.867 171 N CB 0.770 39.262 38.487 0.008 0.000 0.996 171 N HN 0.092 nan 8.380 nan 0.000 0.503 172 L N -0.174 121.025 121.223 -0.039 0.000 3.608 172 L HA -0.246 4.100 4.340 0.011 0.000 0.422 172 L C 0.949 177.827 176.870 0.013 0.000 1.260 172 L CA 0.294 55.124 54.840 -0.017 0.000 0.889 172 L CB -2.127 39.928 42.059 -0.005 0.000 1.821 172 L HN 0.328 nan 8.230 nan 0.000 0.884 173 G N -0.508 108.313 108.800 0.034 0.000 2.175 173 G HA2 -0.354 3.612 3.960 0.011 0.000 0.265 173 G HA3 -0.354 3.612 3.960 0.011 0.000 0.265 173 G C 0.471 175.455 174.900 0.141 0.000 0.979 173 G CA 0.867 46.032 45.100 0.107 0.000 0.663 173 G HN 0.773 nan 8.290 nan 0.000 0.533 174 R N -0.241 120.353 120.500 0.157 0.000 2.902 174 R HA 0.753 5.099 4.340 0.011 0.000 0.258 174 R C -0.591 175.815 176.300 0.177 0.000 1.071 174 R CA -1.243 54.928 56.100 0.119 0.000 1.024 174 R CB 1.058 31.398 30.300 0.067 0.000 1.184 174 R HN 0.213 nan 8.270 nan 0.000 0.492 175 I N 2.730 123.373 120.570 0.121 0.000 2.325 175 I HA 0.263 4.440 4.170 0.011 0.000 0.291 175 I C -1.953 174.236 176.117 0.120 0.000 1.019 175 I CA -2.471 58.895 61.300 0.110 0.000 1.302 175 I CB 1.761 39.786 38.000 0.043 0.000 1.401 175 I HN 0.376 nan 8.210 nan 0.000 0.485 176 P HA 0.033 nan 4.420 nan 0.000 0.266 176 P C -0.315 177.032 177.300 0.078 0.000 1.195 176 P CA 0.252 63.390 63.100 0.064 0.000 0.768 176 P CB 0.245 31.968 31.700 0.038 0.000 0.838 177 N N -0.829 117.913 118.700 0.070 0.000 2.741 177 N HA -0.236 4.510 4.740 0.011 0.000 0.251 177 N C -0.620 174.980 175.510 0.152 0.000 1.112 177 N CA 1.079 54.173 53.050 0.073 0.000 0.750 177 N CB -1.886 36.630 38.487 0.048 0.000 1.119 177 N HN 0.422 nan 8.380 nan 0.000 0.561 178 F N 1.455 121.380 119.950 -0.042 0.000 2.574 178 F HA 0.249 4.785 4.527 0.016 0.000 0.313 178 F C -0.489 175.289 175.800 -0.036 0.000 1.130 178 F CA -1.149 56.820 58.000 -0.052 0.000 0.936 178 F CB 1.088 40.044 39.000 -0.074 0.000 1.219 178 F HN -0.064 nan 8.300 nan 0.000 0.445 179 E N 3.249 123.076 120.200 -0.621 0.000 2.415 179 E HA 0.054 4.411 4.350 0.011 0.000 0.263 179 E C 0.449 176.873 176.600 -0.293 0.000 0.995 179 E CA 0.296 56.456 56.400 -0.400 0.000 0.915 179 E CB 0.610 30.087 29.700 -0.371 0.000 0.951 179 E HN 0.740 nan 8.360 nan 0.000 0.449 180 T N 1.753 116.236 114.554 -0.118 0.000 2.788 180 T HA -0.175 4.182 4.350 0.011 0.000 0.268 180 T C 1.822 176.516 174.700 -0.010 0.000 1.044 180 T CA 1.667 63.743 62.100 -0.041 0.000 1.139 180 T CB -0.231 68.622 68.868 -0.025 0.000 0.867 180 T HN 0.638 nan 8.240 nan 0.000 0.454 181 S N 1.451 117.127 115.700 -0.040 0.000 2.465 181 S HA -0.044 4.433 4.470 0.011 0.000 0.241 181 S C 1.701 176.338 174.600 0.063 0.000 1.000 181 S CA 0.850 59.054 58.200 0.007 0.000 0.964 181 S CB -0.297 62.875 63.200 -0.046 0.000 0.763 181 S HN 0.425 nan 8.310 nan 0.000 0.512 182 K N 0.876 121.278 120.400 0.004 0.000 2.374 182 K HA 0.189 4.515 4.320 0.011 0.000 0.196 182 K C -0.445 176.386 176.600 0.385 0.000 1.023 182 K CA 0.231 56.572 56.287 0.090 0.000 1.103 182 K CB 0.622 32.999 32.500 -0.204 0.000 0.848 182 K HN 0.298 nan 8.250 nan 0.000 0.528 183 T N 0.595 115.313 114.554 0.273 0.000 2.770 183 T HA 0.284 4.641 4.350 0.011 0.000 0.283 183 T C -0.983 173.573 174.700 -0.240 0.000 0.988 183 T CA -0.684 61.478 62.100 0.103 0.000 0.957 183 T CB 1.748 70.650 68.868 0.056 0.000 0.930 183 T HN -0.121 nan 8.240 nan 0.000 0.443 184 E N 2.512 122.309 120.200 -0.672 0.000 2.129 184 E HA 0.479 4.836 4.350 0.011 0.000 0.268 184 E C -1.166 174.906 176.600 -0.880 0.000 0.900 184 E CA -0.551 55.214 56.400 -1.059 0.000 0.755 184 E CB 0.927 29.514 29.700 -1.854 0.000 1.117 184 E HN 0.365 nan 8.360 nan 0.000 0.410 185 V N 6.100 125.591 119.914 -0.705 0.000 2.350 185 V HA 0.246 4.373 4.120 0.011 0.000 0.276 185 V C -0.782 174.978 176.094 -0.557 0.000 1.028 185 V CA -0.543 61.449 62.300 -0.515 0.000 0.860 185 V CB 0.413 32.108 31.823 -0.213 0.000 0.990 185 V HN 0.629 nan 8.190 nan 0.000 0.453 186 Y N 3.303 123.449 120.300 -0.257 0.000 2.595 186 Y HA 0.393 4.946 4.550 0.005 0.000 0.336 186 Y C 0.392 176.300 175.900 0.014 0.000 0.996 186 Y CA -0.385 57.660 58.100 -0.092 0.000 1.260 186 Y CB 1.125 39.556 38.460 -0.047 0.000 1.108 186 Y HN 0.515 nan 8.280 nan 0.000 0.509 187 c N 3.741 122.468 118.600 0.211 0.000 2.335 187 c HA 0.185 4.762 4.570 0.011 0.000 0.318 187 c C -0.018 174.223 174.090 0.252 0.000 1.150 187 c CA -1.070 55.400 56.329 0.235 0.000 1.466 187 c CB -0.559 42.002 42.510 0.086 0.000 2.024 187 c HN 0.701 nan 8.230 nan 0.000 0.429 188 D N 2.042 122.665 120.400 0.372 0.000 2.455 188 D HA -0.010 4.637 4.640 0.011 0.000 0.241 188 D C 1.076 177.471 176.300 0.159 0.000 1.138 188 D CA 0.242 54.361 54.000 0.198 0.000 0.877 188 D CB 0.724 41.570 40.800 0.076 0.000 1.187 188 D HN 0.633 nan 8.370 nan 0.000 0.451 189 I N 3.496 124.147 120.570 0.136 0.000 2.335 189 I HA -0.259 3.917 4.170 0.011 0.000 0.251 189 I C 1.666 177.919 176.117 0.227 0.000 1.129 189 I CA 1.404 62.828 61.300 0.207 0.000 1.402 189 I CB 0.164 38.256 38.000 0.155 0.000 1.069 189 I HN 0.469 nan 8.210 nan 0.000 0.424 190 A N -0.428 122.455 122.820 0.104 0.000 2.476 190 A HA 0.077 4.403 4.320 0.011 0.000 0.263 190 A C 0.099 177.712 177.584 0.048 0.000 1.342 190 A CA -0.088 51.964 52.037 0.025 0.000 0.926 190 A CB -0.505 18.485 19.000 -0.017 0.000 1.019 190 A HN 0.368 nan 8.150 nan 0.000 0.515 191 D N -0.057 120.439 120.400 0.160 0.000 2.440 191 D HA 0.559 5.205 4.640 0.011 0.000 0.239 191 D C 1.013 177.463 176.300 0.250 0.000 1.084 191 D CA 0.277 54.391 54.000 0.189 0.000 0.843 191 D CB 1.613 42.575 40.800 0.270 0.000 1.097 191 D HN 0.058 nan 8.370 nan 0.000 0.531 192 A N 3.260 126.172 122.820 0.154 0.000 1.972 192 A HA -0.129 4.197 4.320 0.011 0.000 0.219 192 A C 2.205 179.977 177.584 0.314 0.000 1.169 192 A CA 1.789 53.935 52.037 0.183 0.000 0.635 192 A CB -0.677 18.381 19.000 0.098 0.000 0.810 192 A HN 0.657 nan 8.150 nan 0.000 0.446 193 V N -2.670 117.375 119.914 0.219 0.000 2.720 193 V HA -0.224 3.902 4.120 0.011 0.000 0.256 193 V C 1.926 178.090 176.094 0.116 0.000 1.082 193 V CA 1.964 64.356 62.300 0.152 0.000 1.101 193 V CB -1.723 30.167 31.823 0.113 0.000 0.693 193 V HN 0.538 nan 8.190 nan 0.000 0.479 194 c N -0.008 118.666 118.600 0.122 0.000 2.539 194 c HA 0.273 4.849 4.570 0.011 0.000 0.271 194 c C 1.397 175.348 174.090 -0.232 0.000 1.412 194 c CA 0.075 56.358 56.329 -0.078 0.000 1.729 194 c CB -2.112 40.314 42.510 -0.140 0.000 1.739 194 c HN 0.722 nan 8.230 nan 0.000 0.570 195 Y N 0.530 120.901 120.300 0.120 0.000 2.720 195 Y HA 0.421 4.978 4.550 0.012 0.000 0.268 195 Y C 1.607 177.556 175.900 0.082 0.000 1.142 195 Y CA 0.405 58.596 58.100 0.151 0.000 1.193 195 Y CB -0.459 38.220 38.460 0.364 0.000 1.176 195 Y HN 0.353 nan 8.280 nan 0.000 0.542 196 G N 1.071 109.940 108.800 0.114 0.000 2.583 196 G HA2 -0.416 3.550 3.960 0.011 0.000 0.292 196 G HA3 -0.416 3.550 3.960 0.011 0.000 0.292 196 G C 1.125 176.073 174.900 0.079 0.000 1.203 196 G CA 0.816 45.944 45.100 0.047 0.000 0.987 196 G HN 0.466 nan 8.290 nan 0.000 0.554 197 T N -0.698 113.886 114.554 0.049 0.000 3.144 197 T HA 0.465 4.822 4.350 0.011 0.000 0.249 197 T C 2.206 176.919 174.700 0.023 0.000 1.089 197 T CA 1.152 63.283 62.100 0.052 0.000 0.989 197 T CB 0.269 69.160 68.868 0.039 0.000 0.992 197 T HN 0.449 nan 8.240 nan 0.000 0.540 198 L N -0.396 120.818 121.223 -0.014 0.000 2.201 198 L HA 0.279 4.626 4.340 0.011 0.000 0.212 198 L C 1.400 178.013 176.870 -0.428 0.000 1.105 198 L CA 1.532 56.234 54.840 -0.229 0.000 0.775 198 L CB -0.512 41.365 42.059 -0.302 0.000 0.913 198 L HN 0.329 nan 8.230 nan 0.000 0.440 199 F N -1.811 118.163 119.950 0.039 0.000 2.682 199 F HA 0.289 4.823 4.527 0.010 0.000 0.308 199 F C 0.741 176.572 175.800 0.051 0.000 1.093 199 F CA -0.894 57.119 58.000 0.022 0.000 1.244 199 F CB 0.259 39.255 39.000 -0.007 0.000 1.052 199 F HN -0.091 nan 8.300 nan 0.000 0.573 206 L N 5.380 126.392 121.223 -0.351 0.000 2.592 206 L HA 0.225 4.571 4.340 0.011 0.000 0.227 206 L C 0.098 176.275 176.870 -1.155 0.000 1.127 206 L CA 0.796 55.169 54.840 -0.778 0.000 0.884 206 L CB -0.840 40.709 42.059 -0.850 0.000 1.065 206 L HN 0.522 nan 8.230 nan 0.000 0.457 207 Y N -2.196 117.586 120.300 -0.864 0.000 2.696 207 Y HA 0.257 4.816 4.550 0.014 0.000 0.255 207 Y C 1.771 177.084 175.900 -0.978 0.000 1.103 207 Y CA -0.515 57.172 58.100 -0.689 0.000 1.126 207 Y CB -0.161 38.115 38.460 -0.306 0.000 1.197 207 Y HN 0.088 nan 8.280 nan 0.000 0.574 208 Q N 0.117 119.278 119.800 -1.065 0.000 2.084 208 Q HA -0.133 4.213 4.340 0.011 0.000 0.202 208 Q C 1.471 177.288 176.000 -0.306 0.000 0.978 208 Q CA 2.572 58.012 55.803 -0.604 0.000 0.844 208 Q CB 0.243 28.721 28.738 -0.435 0.000 0.898 208 Q HN 0.445 nan 8.270 nan 0.000 0.426 209 T N 0.601 114.995 114.554 -0.267 0.000 2.809 209 T HA -0.082 4.274 4.350 0.011 0.000 0.260 209 T C 1.114 175.719 174.700 -0.158 0.000 1.039 209 T CA 0.996 62.997 62.100 -0.166 0.000 1.141 209 T CB -0.329 68.463 68.868 -0.126 0.000 0.869 209 T HN 0.283 nan 8.240 nan 0.000 0.437 210 D N 1.663 121.952 120.400 -0.185 0.000 2.172 210 D HA -0.088 4.558 4.640 0.011 0.000 0.196 210 D C 2.161 178.309 176.300 -0.253 0.000 0.999 210 D CA 1.366 55.181 54.000 -0.309 0.000 0.856 210 D CB -0.237 40.368 40.800 -0.324 0.000 0.934 210 D HN 0.451 nan 8.370 nan 0.000 0.453 211 A N 0.198 122.887 122.820 -0.219 0.000 1.984 211 A HA 0.275 4.601 4.320 0.011 0.000 0.214 211 A C 2.172 179.692 177.584 -0.107 0.000 1.173 211 A CA 1.259 53.164 52.037 -0.220 0.000 0.673 211 A CB -0.099 18.578 19.000 -0.538 0.000 0.830 211 A HN 0.205 nan 8.150 nan 0.000 0.453 212 A N -1.129 121.625 122.820 -0.111 0.000 2.021 212 A HA 0.349 4.676 4.320 0.011 0.000 0.216 212 A C 1.748 179.305 177.584 -0.044 0.000 1.163 212 A CA 1.722 53.714 52.037 -0.074 0.000 0.676 212 A CB -0.043 18.911 19.000 -0.076 0.000 0.818 212 A HN 0.382 nan 8.150 nan 0.000 0.453 213 V N -2.381 117.510 119.914 -0.037 0.000 3.279 213 V HA 0.196 4.323 4.120 0.011 0.000 0.213 213 V C 2.564 178.677 176.094 0.031 0.000 1.335 213 V CA 0.657 62.952 62.300 -0.009 0.000 1.317 213 V CB -0.636 31.175 31.823 -0.018 0.000 1.209 213 V HN 0.373 nan 8.190 nan 0.000 0.525 214 A N 0.384 123.214 122.820 0.017 0.000 1.930 214 A HA 0.021 4.348 4.320 0.011 0.000 0.217 214 A C 2.224 179.945 177.584 0.229 0.000 1.175 214 A CA 2.332 54.429 52.037 0.101 0.000 0.627 214 A CB -0.609 18.435 19.000 0.073 0.000 0.815 214 A HN 0.627 nan 8.150 nan 0.000 0.443 215 A N 0.066 122.979 122.820 0.155 0.000 1.855 215 A HA 0.097 4.423 4.320 0.011 0.000 0.213 215 A C 0.182 177.947 177.584 0.302 0.000 1.195 215 A CA 1.474 53.703 52.037 0.322 0.000 0.610 215 A CB -1.467 17.758 19.000 0.376 0.000 0.837 215 A HN 0.432 nan 8.150 nan 0.000 0.444 216 P HA -0.111 nan 4.420 nan 0.000 0.218 216 P C 1.525 178.905 177.300 0.134 0.000 1.149 216 P CA 1.027 64.202 63.100 0.125 0.000 0.817 216 P CB -0.107 31.620 31.700 0.045 0.000 0.785 217 R N -1.541 119.043 120.500 0.140 0.000 2.081 217 R HA -0.142 4.205 4.340 0.011 0.000 0.235 217 R C 2.228 178.637 176.300 0.181 0.000 1.131 217 R CA 1.432 57.611 56.100 0.131 0.000 0.960 217 R CB -1.027 29.349 30.300 0.126 0.000 0.856 217 R HN 0.207 nan 8.270 nan 0.000 0.436 218 F N 1.340 121.356 119.950 0.110 0.000 2.134 218 F HA -0.159 4.369 4.527 0.002 0.000 0.299 218 F C 1.823 177.680 175.800 0.095 0.000 1.097 218 F CA 1.397 59.460 58.000 0.104 0.000 1.264 218 F CB -0.133 38.949 39.000 0.136 0.000 1.001 218 F HN -0.086 nan 8.300 nan 0.000 0.479 219 L N -0.027 121.299 121.223 0.173 0.000 2.044 219 L HA -0.207 4.140 4.340 0.011 0.000 0.205 219 L C 2.652 179.550 176.870 0.046 0.000 1.075 219 L CA 1.689 56.581 54.840 0.087 0.000 0.747 219 L CB -1.084 41.110 42.059 0.224 0.000 0.903 219 L HN 0.252 nan 8.230 nan 0.000 0.435 220 Q N 0.441 120.310 119.800 0.114 0.000 2.096 220 Q HA -0.295 4.052 4.340 0.011 0.000 0.208 220 Q C 2.210 178.238 176.000 0.046 0.000 0.993 220 Q CA 2.328 58.213 55.803 0.137 0.000 0.862 220 Q CB -0.138 28.636 28.738 0.060 0.000 0.915 220 Q HN 0.525 nan 8.270 nan 0.000 0.416 221 A N 0.258 123.059 122.820 -0.032 0.000 1.972 221 A HA -0.175 4.152 4.320 0.011 0.000 0.219 221 A C 2.018 179.525 177.584 -0.129 0.000 1.169 221 A CA 1.601 53.591 52.037 -0.078 0.000 0.635 221 A CB -0.327 18.612 19.000 -0.101 0.000 0.810 221 A HN 0.334 nan 8.150 nan 0.000 0.446 222 R N -0.901 119.477 120.500 -0.204 0.000 2.140 222 R HA 0.274 4.620 4.340 0.011 0.000 0.213 222 R C 1.850 178.091 176.300 -0.098 0.000 1.059 222 R CA 0.686 56.659 56.100 -0.210 0.000 1.000 222 R CB -0.254 29.838 30.300 -0.347 0.000 0.910 222 R HN 0.575 nan 8.270 nan 0.000 0.455 223 I N -0.202 120.340 120.570 -0.047 0.000 2.202 223 I HA -0.029 4.147 4.170 0.011 0.000 0.242 223 I C 1.157 177.271 176.117 -0.005 0.000 1.091 223 I CA 1.090 62.377 61.300 -0.023 0.000 1.368 223 I CB -0.358 37.635 38.000 -0.011 0.000 1.058 223 I HN 0.386 nan 8.210 nan 0.000 0.410 224 G N 0.000 108.818 108.800 0.030 0.000 5.446 224 G HA2 0.000 3.966 3.960 0.011 0.000 0.244 224 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 224 G CA 0.000 45.130 45.100 0.050 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925