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 3i6i_1_A DATA FIRST_RESID 11 DATA SEQUENCE GRVLIAGATG FIGQFVATAS LDAHRPTYIL ARPGPRSPSK AKIFKALEDK DATA SEQUENCE GAIIVYGLIN EQEAMEKILK EHEIDIVVST VGGESILDQI ALVKAMKAVG DATA SEQUENCE TIKRFLPSEF GHDVNRADPV EPGLNMYREK RRVRQLVEES GIPFTYICCN DATA SEQUENCE SIASWPYYNN XXXXXVLPPT DFFQIYGDGN VKAYFVAGTD IGKFTMKTVD DATA SEQUENCE DVRTLNKSVH FRPSCNCLNI NELASVWEKK IGRTLPRVTV TEDDLLAAAG DATA SEQUENCE ENIIPQSVVA AFTHDIFIKG CQVNFSIDGP EDVEVTTLYP EDSFRTVEEC DATA SEQUENCE FGEYIVK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 4.042 3.960 0.136 0.000 0.244 11 G C 0.000 174.934 174.900 0.056 0.000 0.946 11 G CA 0.000 45.124 45.100 0.040 0.000 0.502 12 R N 1.086 121.625 120.500 0.064 0.000 2.347 12 R HA 0.437 4.859 4.340 0.136 0.000 0.304 12 R C -0.087 176.266 176.300 0.089 0.000 1.072 12 R CA -0.347 55.817 56.100 0.106 0.000 0.980 12 R CB 1.665 32.011 30.300 0.075 0.000 0.986 12 R HN 0.247 nan 8.270 nan 0.000 0.448 13 V N 5.258 125.258 119.914 0.144 0.000 2.398 13 V HA 0.252 4.454 4.120 0.136 0.000 0.286 13 V C -0.439 175.748 176.094 0.154 0.000 1.026 13 V CA -0.852 61.520 62.300 0.121 0.000 0.868 13 V CB 1.496 33.379 31.823 0.100 0.000 0.982 13 V HN 0.476 nan 8.190 nan 0.000 0.443 14 L N 6.946 128.232 121.223 0.106 0.000 2.287 14 L HA 0.638 5.059 4.340 0.136 0.000 0.287 14 L C -0.549 176.388 176.870 0.112 0.000 1.022 14 L CA 0.185 55.086 54.840 0.103 0.000 0.814 14 L CB 1.039 43.126 42.059 0.047 0.000 1.217 14 L HN 0.528 nan 8.230 nan 0.000 0.420 15 I N 5.218 125.848 120.570 0.100 0.000 2.378 15 I HA 0.597 4.848 4.170 0.136 0.000 0.291 15 I C -0.048 176.118 176.117 0.082 0.000 0.992 15 I CA -0.706 60.648 61.300 0.089 0.000 1.154 15 I CB 1.770 39.802 38.000 0.054 0.000 1.315 15 I HN 0.761 nan 8.210 nan 0.000 0.448 16 A N 4.207 127.086 122.820 0.098 0.000 2.292 16 A HA 0.700 5.102 4.320 0.136 0.000 0.319 16 A C 0.748 178.373 177.584 0.068 0.000 1.206 16 A CA 0.128 52.219 52.037 0.091 0.000 0.835 16 A CB 0.871 19.940 19.000 0.114 0.000 1.164 16 A HN 1.159 nan 8.150 nan 0.000 0.505 17 G N 0.610 109.441 108.800 0.051 0.000 2.130 17 G HA2 0.077 4.119 3.960 0.136 0.000 0.216 17 G HA3 0.077 4.119 3.960 0.136 0.000 0.216 17 G C 0.930 175.807 174.900 -0.038 0.000 0.999 17 G CA 0.611 45.721 45.100 0.016 0.000 0.686 17 G HN 1.944 nan 8.290 nan 0.000 0.515 18 A N -0.054 122.741 122.820 -0.042 0.000 2.125 18 A HA 0.221 4.623 4.320 0.136 0.000 0.219 18 A C 2.437 179.903 177.584 -0.198 0.000 1.156 18 A CA 2.617 54.592 52.037 -0.104 0.000 0.671 18 A CB -0.536 18.424 19.000 -0.066 0.000 0.794 18 A HN 1.638 nan 8.150 nan 0.000 0.459 19 T N -3.166 111.253 114.554 -0.224 0.000 3.107 19 T HA 0.370 4.802 4.350 0.136 0.000 0.249 19 T C 0.953 175.560 174.700 -0.155 0.000 1.096 19 T CA 0.391 62.318 62.100 -0.289 0.000 1.012 19 T CB -0.163 68.477 68.868 -0.380 0.000 0.977 19 T HN 0.380 nan 8.240 nan 0.000 0.527 20 G N 0.162 108.904 108.800 -0.097 0.000 2.599 20 G HA2 0.418 4.460 3.960 0.136 0.000 0.264 20 G HA3 0.418 4.460 3.960 0.136 0.000 0.264 20 G C 0.198 175.100 174.900 0.003 0.000 1.200 20 G CA -0.716 44.373 45.100 -0.019 0.000 0.896 20 G HN 0.102 nan 8.290 nan 0.000 0.536 21 F N 0.526 120.435 119.950 -0.068 0.000 2.046 21 F HA -0.112 4.495 4.527 0.133 0.000 0.297 21 F C 2.386 178.191 175.800 0.009 0.000 1.123 21 F CA 1.330 59.310 58.000 -0.034 0.000 1.199 21 F CB -0.039 38.988 39.000 0.045 0.000 0.972 21 F HN 0.172 nan 8.300 nan 0.000 0.474 22 I N 0.725 121.236 120.570 -0.099 0.000 2.252 22 I HA -0.154 4.097 4.170 0.136 0.000 0.245 22 I C 2.835 178.814 176.117 -0.230 0.000 1.102 22 I CA 1.466 62.645 61.300 -0.200 0.000 1.385 22 I CB -2.324 35.496 38.000 -0.300 0.000 1.064 22 I HN 0.318 nan 8.210 nan 0.000 0.414 23 G N 0.279 108.945 108.800 -0.224 0.000 2.469 23 G HA2 -0.278 3.764 3.960 0.136 0.000 0.220 23 G HA3 -0.278 3.764 3.960 0.136 0.000 0.220 23 G C 1.587 176.370 174.900 -0.196 0.000 1.136 23 G CA 0.487 45.465 45.100 -0.203 0.000 0.759 23 G HN 0.438 nan 8.290 nan 0.000 0.562 24 Q N -0.710 118.927 119.800 -0.271 0.000 2.084 24 Q HA -0.061 4.361 4.340 0.136 0.000 0.202 24 Q C 2.321 178.125 176.000 -0.326 0.000 0.978 24 Q CA 1.232 56.828 55.803 -0.346 0.000 0.844 24 Q CB -0.245 28.199 28.738 -0.490 0.000 0.898 24 Q HN 0.549 nan 8.270 nan 0.000 0.426 25 F N -0.383 119.438 119.950 -0.215 0.000 2.146 25 F HA -0.186 4.423 4.527 0.136 0.000 0.298 25 F C 2.252 177.959 175.800 -0.154 0.000 1.096 25 F CA 0.737 58.623 58.000 -0.190 0.000 1.275 25 F CB -0.699 38.160 39.000 -0.235 0.000 1.008 25 F HN -0.123 nan 8.300 nan 0.000 0.480 26 V N -0.060 119.858 119.914 0.007 0.000 2.307 26 V HA -0.284 3.918 4.120 0.136 0.000 0.245 26 V C 2.585 178.666 176.094 -0.021 0.000 1.045 26 V CA 1.760 64.047 62.300 -0.023 0.000 1.024 26 V CB -1.377 30.390 31.823 -0.093 0.000 0.651 26 V HN 0.351 nan 8.190 nan 0.000 0.449 27 A N -0.306 122.482 122.820 -0.052 0.000 1.902 27 A HA -0.222 4.180 4.320 0.136 0.000 0.217 27 A C 2.402 179.959 177.584 -0.044 0.000 1.181 27 A CA 2.507 54.516 52.037 -0.047 0.000 0.623 27 A CB -0.996 17.962 19.000 -0.070 0.000 0.818 27 A HN 0.495 nan 8.150 nan 0.000 0.443 28 T N 0.280 114.801 114.554 -0.055 0.000 2.746 28 T HA -0.021 4.411 4.350 0.136 0.000 0.267 28 T C 2.223 176.906 174.700 -0.027 0.000 1.039 28 T CA 1.584 63.657 62.100 -0.045 0.000 1.142 28 T CB -0.445 68.392 68.868 -0.051 0.000 0.866 28 T HN 0.597 nan 8.240 nan 0.000 0.444 29 A N 0.969 123.779 122.820 -0.018 0.000 1.902 29 A HA -0.098 4.304 4.320 0.136 0.000 0.217 29 A C 2.573 180.138 177.584 -0.032 0.000 1.181 29 A CA 2.106 54.123 52.037 -0.034 0.000 0.623 29 A CB -1.144 17.835 19.000 -0.035 0.000 0.818 29 A HN 0.440 nan 8.150 nan 0.000 0.443 30 S N -0.498 115.192 115.700 -0.018 0.000 2.359 30 S HA -0.149 4.402 4.470 0.136 0.000 0.224 30 S C 1.926 176.516 174.600 -0.017 0.000 1.035 30 S CA 1.698 59.892 58.200 -0.010 0.000 1.018 30 S CB -0.491 62.711 63.200 0.004 0.000 0.876 30 S HN 0.473 nan 8.310 nan 0.000 0.448 31 L N 0.968 122.176 121.223 -0.025 0.000 2.056 31 L HA -0.076 4.346 4.340 0.136 0.000 0.207 31 L C 2.194 179.064 176.870 0.000 0.000 1.078 31 L CA 1.306 56.129 54.840 -0.027 0.000 0.749 31 L CB -0.542 41.496 42.059 -0.036 0.000 0.901 31 L HN 0.219 nan 8.230 nan 0.000 0.433 32 D N 0.226 120.622 120.400 -0.007 0.000 2.263 32 D HA -0.115 4.606 4.640 0.136 0.000 0.208 32 D C 1.989 178.292 176.300 0.004 0.000 0.971 32 D CA 1.239 55.236 54.000 -0.004 0.000 0.867 32 D CB 0.022 40.804 40.800 -0.029 0.000 0.929 32 D HN 0.307 nan 8.370 nan 0.000 0.492 33 A N -0.464 122.356 122.820 0.001 0.000 2.238 33 A HA -0.005 4.397 4.320 0.136 0.000 0.208 33 A C 0.445 178.083 177.584 0.090 0.000 1.177 33 A CA 0.397 52.440 52.037 0.010 0.000 0.804 33 A CB -0.626 18.360 19.000 -0.022 0.000 0.823 33 A HN 0.310 nan 8.150 nan 0.000 0.482 34 H N -1.028 118.022 119.070 -0.033 0.000 2.899 34 H HA -0.153 4.485 4.556 0.136 0.000 0.282 34 H C 0.056 175.375 175.328 -0.014 0.000 1.198 34 H CA 1.031 57.065 56.048 -0.024 0.000 1.140 34 H CB -1.678 28.070 29.762 -0.022 0.000 1.317 34 H HN 0.650 nan 8.280 nan 0.000 0.375 35 R N 0.905 121.384 120.500 -0.036 0.000 2.357 35 R HA 0.283 4.704 4.340 0.136 0.000 0.296 35 R C -2.370 173.881 176.300 -0.082 0.000 1.052 35 R CA -1.471 54.604 56.100 -0.042 0.000 0.988 35 R CB 0.528 30.828 30.300 0.000 0.000 1.025 35 R HN 0.153 nan 8.270 nan 0.000 0.469 36 P HA 0.037 nan 4.420 nan 0.000 0.266 36 P C -0.952 176.360 177.300 0.021 0.000 1.215 36 P CA 0.213 63.283 63.100 -0.051 0.000 0.763 36 P CB 0.834 32.559 31.700 0.042 0.000 0.806 37 T N 3.833 118.330 114.554 -0.095 0.000 2.840 37 T HA 0.430 4.861 4.350 0.136 0.000 0.287 37 T C -0.867 173.740 174.700 -0.155 0.000 0.991 37 T CA -0.240 61.842 62.100 -0.030 0.000 0.964 37 T CB 0.414 69.255 68.868 -0.045 0.000 0.954 37 T HN 0.126 nan 8.240 nan 0.000 0.438 38 Y N 2.572 122.833 120.300 -0.065 0.000 2.377 38 Y HA 0.607 5.239 4.550 0.136 0.000 0.339 38 Y C 0.005 175.859 175.900 -0.075 0.000 1.011 38 Y CA -1.382 56.654 58.100 -0.107 0.000 1.093 38 Y CB 1.300 39.667 38.460 -0.156 0.000 1.201 38 Y HN 0.359 nan 8.280 nan 0.000 0.455 39 I N 4.668 125.256 120.570 0.031 0.000 2.389 39 I HA 0.178 4.430 4.170 0.136 0.000 0.288 39 I C -0.709 175.414 176.117 0.010 0.000 0.999 39 I CA -0.897 60.429 61.300 0.044 0.000 1.129 39 I CB 1.409 39.456 38.000 0.080 0.000 1.288 39 I HN 0.444 nan 8.210 nan 0.000 0.444 40 L N 6.548 127.795 121.223 0.040 0.000 2.360 40 L HA 0.583 5.005 4.340 0.136 0.000 0.276 40 L C 0.169 177.072 176.870 0.054 0.000 1.121 40 L CA 0.212 55.060 54.840 0.013 0.000 0.845 40 L CB 0.802 42.889 42.059 0.048 0.000 1.143 40 L HN 0.732 nan 8.230 nan 0.000 0.452 41 A N 5.837 128.623 122.820 -0.055 0.000 2.355 41 A HA 0.585 4.986 4.320 0.136 0.000 0.317 41 A C -0.329 177.320 177.584 0.109 0.000 1.094 41 A CA -0.848 51.194 52.037 0.008 0.000 0.764 41 A CB 0.737 19.479 19.000 -0.430 0.000 1.230 41 A HN 0.752 nan 8.150 nan 0.000 0.448 42 R N 2.440 123.042 120.500 0.170 0.000 2.449 42 R HA 0.287 4.708 4.340 0.136 0.000 0.296 42 R C -2.318 174.091 176.300 0.182 0.000 1.047 42 R CA -0.961 55.233 56.100 0.158 0.000 1.018 42 R CB 0.058 30.441 30.300 0.137 0.000 0.962 42 R HN 0.429 nan 8.270 nan 0.000 0.428 43 P HA 0.182 nan 4.420 nan 0.000 0.266 43 P C -0.399 176.923 177.300 0.036 0.000 1.195 43 P CA 0.274 63.419 63.100 0.074 0.000 0.768 43 P CB 1.055 32.761 31.700 0.011 0.000 0.838 44 G N 0.165 108.960 108.800 -0.008 0.000 2.331 44 G HA2 0.330 4.372 3.960 0.136 0.000 0.402 44 G HA3 0.330 4.372 3.960 0.136 0.000 0.402 44 G C -2.615 172.293 174.900 0.013 0.000 1.275 44 G CA -0.447 44.652 45.100 -0.002 0.000 1.003 44 G HN 0.619 nan 8.290 nan 0.000 0.500 45 P HA 0.687 nan 4.420 nan 0.000 0.269 45 P C -0.046 177.289 177.300 0.058 0.000 1.215 45 P CA 0.587 63.704 63.100 0.029 0.000 0.780 45 P CB 0.272 31.986 31.700 0.022 0.000 0.898 46 R N 1.723 122.264 120.500 0.069 0.000 2.387 46 R HA 0.490 4.912 4.340 0.136 0.000 0.314 46 R C 0.558 176.909 176.300 0.085 0.000 0.958 46 R CA -0.247 55.918 56.100 0.110 0.000 0.846 46 R CB 1.733 32.121 30.300 0.147 0.000 1.147 46 R HN 0.658 nan 8.270 nan 0.000 0.447 47 S N 2.998 118.747 115.700 0.082 0.000 2.559 47 S HA 0.021 4.572 4.470 0.136 0.000 0.282 47 S C -1.332 173.298 174.600 0.050 0.000 1.336 47 S CA -1.064 57.169 58.200 0.053 0.000 1.037 47 S CB 0.560 63.786 63.200 0.042 0.000 0.853 47 S HN 0.384 nan 8.310 nan 0.000 0.523 48 P HA -0.137 nan 4.420 nan 0.000 0.216 48 P C 1.721 179.032 177.300 0.018 0.000 1.153 48 P CA 1.801 64.916 63.100 0.026 0.000 0.858 48 P CB -0.167 31.543 31.700 0.017 0.000 0.789 49 S N -1.225 114.478 115.700 0.005 0.000 2.371 49 S HA -0.121 4.431 4.470 0.136 0.000 0.224 49 S C 2.210 176.783 174.600 -0.045 0.000 1.029 49 S CA 1.645 59.834 58.200 -0.019 0.000 0.978 49 S CB -1.433 61.753 63.200 -0.023 0.000 0.833 49 S HN 0.141 nan 8.310 nan 0.000 0.466 50 K N 1.749 122.132 120.400 -0.029 0.000 2.032 50 K HA 0.251 4.652 4.320 0.136 0.000 0.209 50 K C 2.561 179.190 176.600 0.049 0.000 1.048 50 K CA 1.767 58.016 56.287 -0.063 0.000 0.927 50 K CB -1.781 30.762 32.500 0.073 0.000 0.712 50 K HN 0.766 nan 8.250 nan 0.000 0.441 51 A N 1.053 123.950 122.820 0.128 0.000 1.892 51 A HA -0.083 4.319 4.320 0.136 0.000 0.218 51 A C 2.680 180.319 177.584 0.092 0.000 1.188 51 A CA 3.451 55.578 52.037 0.151 0.000 0.631 51 A CB -1.047 18.010 19.000 0.095 0.000 0.822 51 A HN 0.757 nan 8.150 nan 0.000 0.447 52 K N -0.118 120.298 120.400 0.027 0.000 2.002 52 K HA -0.039 4.362 4.320 0.136 0.000 0.209 52 K C 1.914 178.495 176.600 -0.032 0.000 1.048 52 K CA 1.671 57.957 56.287 -0.002 0.000 0.930 52 K CB -1.122 31.366 32.500 -0.020 0.000 0.714 52 K HN 0.558 nan 8.250 nan 0.000 0.438 53 I N -0.737 119.770 120.570 -0.105 0.000 2.142 53 I HA -0.172 4.080 4.170 0.136 0.000 0.240 53 I C 2.507 178.537 176.117 -0.145 0.000 1.078 53 I CA 1.453 62.638 61.300 -0.190 0.000 1.343 53 I CB -0.325 37.471 38.000 -0.340 0.000 1.046 53 I HN 0.243 nan 8.210 nan 0.000 0.405 54 F N 1.401 121.330 119.950 -0.035 0.000 2.161 54 F HA -0.246 4.363 4.527 0.137 0.000 0.300 54 F C 2.758 178.537 175.800 -0.036 0.000 1.089 54 F CA 1.871 59.848 58.000 -0.037 0.000 1.282 54 F CB -1.285 37.701 39.000 -0.022 0.000 1.010 54 F HN 0.008 nan 8.300 nan 0.000 0.485 55 K N 0.382 120.875 120.400 0.154 0.000 2.002 55 K HA 0.041 4.443 4.320 0.136 0.000 0.209 55 K C 2.363 178.985 176.600 0.037 0.000 1.048 55 K CA 1.405 57.739 56.287 0.078 0.000 0.930 55 K CB -1.626 nan 32.500 nan 0.000 0.714 55 K HN 0.277 nan 8.250 nan 0.000 0.438 56 A N 1.044 123.872 122.820 0.013 0.000 1.892 56 A HA -0.074 4.328 4.320 0.136 0.000 0.218 56 A C 2.517 180.092 177.584 -0.014 0.000 1.188 56 A CA 1.792 53.822 52.037 -0.012 0.000 0.631 56 A CB -0.473 18.504 19.000 -0.038 0.000 0.822 56 A HN 0.463 nan 8.150 nan 0.000 0.447 57 L N -1.144 120.074 121.223 -0.009 0.000 2.056 57 L HA -0.171 4.250 4.340 0.136 0.000 0.207 57 L C 2.623 179.488 176.870 -0.009 0.000 1.078 57 L CA 1.562 56.395 54.840 -0.012 0.000 0.749 57 L CB -0.697 41.361 42.059 -0.003 0.000 0.901 57 L HN 0.462 nan 8.230 nan 0.000 0.433 58 E N 0.189 120.398 120.200 0.014 0.000 2.110 58 E HA -0.230 4.202 4.350 0.136 0.000 0.193 58 E C 1.674 178.263 176.600 -0.019 0.000 0.988 58 E CA 1.301 57.695 56.400 -0.010 0.000 0.804 58 E CB -0.056 29.646 29.700 0.004 0.000 0.745 58 E HN 0.442 nan 8.360 nan 0.000 0.458 59 D N 0.501 120.897 120.400 -0.007 0.000 2.218 59 D HA -0.107 4.614 4.640 0.136 0.000 0.204 59 D C 1.331 177.622 176.300 -0.014 0.000 0.976 59 D CA 0.998 54.993 54.000 -0.009 0.000 0.853 59 D CB -0.001 40.797 40.800 -0.003 0.000 0.939 59 D HN 0.097 nan 8.370 nan 0.000 0.481 60 K N -0.738 119.650 120.400 -0.020 0.000 2.444 60 K HA 0.190 4.591 4.320 0.136 0.000 0.193 60 K C 1.008 177.585 176.600 -0.038 0.000 1.024 60 K CA 0.544 56.817 56.287 -0.022 0.000 1.077 60 K CB 0.856 33.340 32.500 -0.025 0.000 0.833 60 K HN 0.141 nan 8.250 nan 0.000 0.517 61 G N 0.994 109.762 108.800 -0.054 0.000 2.154 61 G HA2 -0.209 3.833 3.960 0.136 0.000 0.186 61 G HA3 -0.209 3.833 3.960 0.136 0.000 0.186 61 G C 0.136 174.955 174.900 -0.135 0.000 1.000 61 G CA -0.150 44.899 45.100 -0.086 0.000 0.664 61 G HN 0.396 nan 8.290 nan 0.000 0.513 62 A N -0.005 122.744 122.820 -0.117 0.000 2.462 62 A HA 0.650 5.052 4.320 0.136 0.000 0.243 62 A C 0.449 177.907 177.584 -0.209 0.000 1.076 62 A CA 0.359 52.303 52.037 -0.155 0.000 0.773 62 A CB 0.244 19.196 19.000 -0.079 0.000 1.010 62 A HN 0.820 nan 8.150 nan 0.000 0.493 63 I N 2.895 123.257 120.570 -0.346 0.000 2.330 63 I HA 0.238 4.490 4.170 0.136 0.000 0.289 63 I C -0.277 175.682 176.117 -0.264 0.000 1.001 63 I CA -0.100 60.981 61.300 -0.365 0.000 1.193 63 I CB 1.151 38.745 38.000 -0.676 0.000 1.345 63 I HN 0.488 nan 8.210 nan 0.000 0.461 64 I N 7.265 127.697 120.570 -0.229 0.000 2.441 64 I HA 0.236 4.487 4.170 0.136 0.000 0.287 64 I C -0.002 175.874 176.117 -0.401 0.000 1.049 64 I CA -0.533 60.570 61.300 -0.329 0.000 1.381 64 I CB 1.104 38.836 38.000 -0.446 0.000 1.409 64 I HN 0.321 nan 8.210 nan 0.000 0.523 65 V N 4.138 123.803 119.914 -0.415 0.000 2.604 65 V HA 0.499 4.701 4.120 0.136 0.000 0.305 65 V C -1.197 174.652 176.094 -0.408 0.000 1.043 65 V CA -0.776 61.334 62.300 -0.318 0.000 0.888 65 V CB 1.527 33.257 31.823 -0.156 0.000 0.995 65 V HN 0.456 nan 8.190 nan 0.000 0.429 66 Y N 3.411 123.716 120.300 0.008 0.000 2.328 66 Y HA 0.904 5.536 4.550 0.136 0.000 0.337 66 Y C 0.930 176.844 175.900 0.024 0.000 1.008 66 Y CA 0.703 58.803 58.100 -0.001 0.000 1.129 66 Y CB 1.780 40.231 38.460 -0.015 0.000 1.185 66 Y HN 1.303 nan 8.280 nan 0.000 0.476 67 G N 2.068 110.956 108.800 0.147 0.000 2.320 67 G HA2 0.481 4.522 3.960 0.136 0.000 0.296 67 G HA3 0.481 4.522 3.960 0.136 0.000 0.296 67 G C -2.375 172.578 174.900 0.088 0.000 1.306 67 G CA -1.029 44.136 45.100 0.109 0.000 0.836 67 G HN 0.459 nan 8.290 nan 0.000 0.517 68 L N 0.697 121.964 121.223 0.072 0.000 2.431 68 L HA 0.427 4.848 4.340 0.136 0.000 0.266 68 L C 1.551 178.454 176.870 0.055 0.000 0.978 68 L CA -0.993 53.886 54.840 0.066 0.000 0.822 68 L CB 2.318 44.413 42.059 0.060 0.000 1.310 68 L HN 0.799 nan 8.230 nan 0.000 0.409 69 I N -0.489 120.115 120.570 0.057 0.000 2.830 69 I HA -0.121 4.131 4.170 0.136 0.000 0.263 69 I C 1.572 177.712 176.117 0.038 0.000 1.230 69 I CA 0.953 62.283 61.300 0.050 0.000 1.480 69 I CB -0.241 37.799 38.000 0.067 0.000 1.095 69 I HN 0.759 nan 8.210 nan 0.000 0.455 70 N N 1.561 120.285 118.700 0.040 0.000 2.461 70 N HA -0.066 4.756 4.740 0.136 0.000 0.188 70 N C -0.142 175.383 175.510 0.024 0.000 1.134 70 N CA 0.292 53.361 53.050 0.032 0.000 0.878 70 N CB -0.243 38.264 38.487 0.035 0.000 0.972 70 N HN 0.609 nan 8.380 nan 0.000 0.456 71 E N 1.126 121.341 120.200 0.025 0.000 2.103 71 E HA 0.065 4.497 4.350 0.136 0.000 0.254 71 E C 0.530 177.138 176.600 0.013 0.000 0.940 71 E CA -0.309 56.104 56.400 0.021 0.000 0.771 71 E CB 1.385 31.102 29.700 0.027 0.000 1.153 71 E HN 0.253 nan 8.360 nan 0.000 0.428 72 Q N 3.010 122.814 119.800 0.006 0.000 2.030 72 Q HA -0.271 4.150 4.340 0.136 0.000 0.204 72 Q C 1.908 177.906 176.000 -0.003 0.000 0.986 72 Q CA 1.792 57.593 55.803 -0.003 0.000 0.843 72 Q CB 0.156 28.890 28.738 -0.006 0.000 0.904 72 Q HN 0.613 nan 8.270 nan 0.000 0.420 73 E N -0.331 119.869 120.200 0.001 0.000 2.070 73 E HA -0.258 4.174 4.350 0.136 0.000 0.197 73 E C 1.817 178.420 176.600 0.005 0.000 1.004 73 E CA 1.248 57.649 56.400 0.000 0.000 0.805 73 E CB -0.240 29.462 29.700 0.002 0.000 0.744 73 E HN 0.455 nan 8.360 nan 0.000 0.451 74 A N 0.977 123.805 122.820 0.013 0.000 1.908 74 A HA -0.198 4.203 4.320 0.136 0.000 0.218 74 A C 2.204 179.803 177.584 0.024 0.000 1.181 74 A CA 1.901 53.952 52.037 0.024 0.000 0.627 74 A CB -0.430 18.591 19.000 0.035 0.000 0.818 74 A HN 0.318 nan 8.150 nan 0.000 0.445 75 M N -0.384 119.225 119.600 0.015 0.000 2.175 75 M HA -0.093 4.469 4.480 0.136 0.000 0.264 75 M C 1.869 178.167 176.300 -0.004 0.000 1.063 75 M CA 1.263 56.568 55.300 0.008 0.000 1.119 75 M CB -1.513 31.084 32.600 -0.005 0.000 1.377 75 M HN 0.537 nan 8.290 nan 0.000 0.415 76 E N -0.072 120.122 120.200 -0.010 0.000 2.077 76 E HA -0.168 4.264 4.350 0.136 0.000 0.193 76 E C 2.251 178.841 176.600 -0.017 0.000 0.989 76 E CA 1.399 57.788 56.400 -0.018 0.000 0.800 76 E CB -0.039 29.650 29.700 -0.018 0.000 0.746 76 E HN 0.328 nan 8.360 nan 0.000 0.452 77 K N 0.464 120.859 120.400 -0.009 0.000 2.026 77 K HA -0.099 4.303 4.320 0.136 0.000 0.208 77 K C 2.117 178.705 176.600 -0.020 0.000 1.048 77 K CA 0.968 57.245 56.287 -0.016 0.000 0.929 77 K CB -0.540 31.956 32.500 -0.006 0.000 0.713 77 K HN 0.228 nan 8.250 nan 0.000 0.439 78 I N 0.487 121.071 120.570 0.024 0.000 2.179 78 I HA -0.252 3.999 4.170 0.136 0.000 0.242 78 I C 2.265 178.413 176.117 0.052 0.000 1.088 78 I CA 1.471 62.829 61.300 0.096 0.000 1.357 78 I CB -0.313 37.755 38.000 0.113 0.000 1.051 78 I HN 0.143 nan 8.210 nan 0.000 0.409 79 L N 0.215 121.439 121.223 0.002 0.000 2.083 79 L HA -0.226 4.196 4.340 0.136 0.000 0.209 79 L C 2.504 179.345 176.870 -0.048 0.000 1.083 79 L CA 1.456 56.279 54.840 -0.029 0.000 0.752 79 L CB -0.526 41.514 42.059 -0.033 0.000 0.899 79 L HN 0.195 nan 8.230 nan 0.000 0.433 80 K N -0.524 119.844 120.400 -0.053 0.000 2.021 80 K HA -0.155 4.247 4.320 0.136 0.000 0.205 80 K C 2.255 178.793 176.600 -0.104 0.000 1.047 80 K CA 1.317 57.565 56.287 -0.065 0.000 0.943 80 K CB -0.152 32.315 32.500 -0.054 0.000 0.725 80 K HN 0.072 nan 8.250 nan 0.000 0.439 81 E N 0.610 120.714 120.200 -0.161 0.000 2.085 81 E HA -0.186 4.245 4.350 0.136 0.000 0.194 81 E C 1.490 177.864 176.600 -0.377 0.000 0.994 81 E CA 1.335 57.560 56.400 -0.292 0.000 0.801 81 E CB -0.266 29.184 29.700 -0.416 0.000 0.743 81 E HN 0.412 nan 8.360 nan 0.000 0.453 82 H N -0.355 118.637 119.070 -0.130 0.000 2.551 82 H HA 0.290 4.928 4.556 0.136 0.000 0.271 82 H C 0.336 175.508 175.328 -0.260 0.000 0.984 82 H CA 0.761 56.661 56.048 -0.246 0.000 1.164 82 H CB 0.073 29.541 29.762 -0.490 0.000 1.437 82 H HN 0.485 nan 8.280 nan 0.000 0.550 83 E N 0.726 120.874 120.200 -0.088 0.000 2.297 83 E HA -0.167 4.265 4.350 0.136 0.000 0.228 83 E C -0.409 176.144 176.600 -0.078 0.000 1.213 83 E CA -0.046 56.315 56.400 -0.065 0.000 0.712 83 E CB -1.200 28.479 29.700 -0.035 0.000 1.202 83 E HN 0.271 nan 8.360 nan 0.000 0.376 84 I N 1.315 121.824 120.570 -0.100 0.000 2.588 84 I HA -0.032 4.220 4.170 0.136 0.000 0.283 84 I C 1.534 177.632 176.117 -0.032 0.000 1.119 84 I CA 0.446 61.689 61.300 -0.096 0.000 1.419 84 I CB 0.546 38.486 38.000 -0.099 0.000 1.394 84 I HN 0.156 nan 8.210 nan 0.000 0.562 85 D N 4.849 125.245 120.400 -0.006 0.000 2.394 85 D HA 0.148 4.869 4.640 0.136 0.000 0.226 85 D C 0.337 176.662 176.300 0.043 0.000 0.990 85 D CA 0.855 54.865 54.000 0.018 0.000 0.902 85 D CB 1.075 41.889 40.800 0.023 0.000 1.038 85 D HN 0.176 nan 8.370 nan 0.000 0.499 86 I N 1.742 122.348 120.570 0.059 0.000 2.545 86 I HA 0.277 4.529 4.170 0.136 0.000 0.292 86 I C -0.308 175.883 176.117 0.123 0.000 1.040 86 I CA -0.941 60.416 61.300 0.095 0.000 1.068 86 I CB 2.118 40.172 38.000 0.089 0.000 1.251 86 I HN -0.351 nan 8.210 nan 0.000 0.424 87 V N 6.434 126.467 119.914 0.198 0.000 2.487 87 V HA 0.529 4.731 4.120 0.136 0.000 0.298 87 V C -0.226 176.073 176.094 0.341 0.000 1.028 87 V CA -0.726 61.730 62.300 0.259 0.000 0.860 87 V CB 2.415 34.398 31.823 0.267 0.000 0.991 87 V HN 0.426 nan 8.190 nan 0.000 0.427 88 V N 3.558 123.623 119.914 0.252 0.000 2.407 88 V HA 0.493 4.695 4.120 0.136 0.000 0.291 88 V C 0.107 176.337 176.094 0.227 0.000 1.018 88 V CA -0.311 62.120 62.300 0.217 0.000 0.842 88 V CB 1.877 33.807 31.823 0.177 0.000 0.996 88 V HN 0.853 nan 8.190 nan 0.000 0.426 89 S N 3.136 118.982 115.700 0.243 0.000 2.433 89 S HA 0.492 5.043 4.470 0.136 0.000 0.310 89 S C 0.588 175.315 174.600 0.213 0.000 1.097 89 S CA 0.050 58.391 58.200 0.234 0.000 1.103 89 S CB 1.031 64.416 63.200 0.308 0.000 0.992 89 S HN 0.982 nan 8.310 nan 0.000 0.469 90 T N 1.626 116.245 114.554 0.107 0.000 3.331 90 T HA 0.318 4.749 4.350 0.136 0.000 0.282 90 T C 0.408 175.132 174.700 0.039 0.000 1.010 90 T CA -0.193 61.910 62.100 0.004 0.000 0.928 90 T CB -0.751 67.992 68.868 -0.208 0.000 1.154 90 T HN 0.661 nan 8.240 nan 0.000 0.516 91 V N -0.311 119.657 119.914 0.091 0.000 3.096 91 V HA 0.783 4.985 4.120 0.136 0.000 0.306 91 V C 0.999 177.145 176.094 0.087 0.000 1.088 91 V CA -0.395 61.955 62.300 0.084 0.000 1.129 91 V CB 0.066 31.947 31.823 0.096 0.000 1.014 91 V HN 0.472 nan 8.190 nan 0.000 0.486 92 G N 1.982 110.829 108.800 0.078 0.000 2.634 92 G HA2 0.430 4.471 3.960 0.136 0.000 0.255 92 G HA3 0.430 4.471 3.960 0.136 0.000 0.255 92 G C 0.989 175.943 174.900 0.090 0.000 1.205 92 G CA -0.245 44.905 45.100 0.083 0.000 0.884 92 G HN 1.440 nan 8.290 nan 0.000 0.549 93 G N 0.055 108.914 108.800 0.099 0.000 2.469 93 G HA2 -0.217 3.824 3.960 0.136 0.000 0.220 93 G HA3 -0.217 3.824 3.960 0.136 0.000 0.220 93 G C 1.477 176.428 174.900 0.084 0.000 1.136 93 G CA 1.379 46.545 45.100 0.109 0.000 0.759 93 G HN 0.691 nan 8.290 nan 0.000 0.562 94 E N 0.890 121.130 120.200 0.066 0.000 2.338 94 E HA -0.018 4.413 4.350 0.136 0.000 0.197 94 E C 1.427 178.059 176.600 0.054 0.000 1.007 94 E CA 1.167 57.598 56.400 0.051 0.000 0.849 94 E CB -0.438 29.286 29.700 0.039 0.000 0.774 94 E HN 0.320 nan 8.360 nan 0.000 0.506 95 S N 0.434 116.171 115.700 0.063 0.000 2.602 95 S HA 0.233 4.785 4.470 0.136 0.000 0.240 95 S C 1.396 176.040 174.600 0.073 0.000 0.992 95 S CA -0.535 57.704 58.200 0.064 0.000 0.971 95 S CB 0.118 63.357 63.200 0.066 0.000 0.855 95 S HN 0.087 nan 8.310 nan 0.000 0.481 96 I N 1.838 122.453 120.570 0.075 0.000 2.163 96 I HA -0.136 4.116 4.170 0.136 0.000 0.243 96 I C 1.886 178.046 176.117 0.072 0.000 1.085 96 I CA 1.628 62.975 61.300 0.079 0.000 1.347 96 I CB -1.056 36.990 38.000 0.076 0.000 1.044 96 I HN 0.372 nan 8.210 nan 0.000 0.408 97 L N 0.199 121.458 121.223 0.060 0.000 2.551 97 L HA -0.127 4.294 4.340 0.136 0.000 0.228 97 L C 1.683 178.584 176.870 0.051 0.000 1.153 97 L CA 0.411 55.282 54.840 0.051 0.000 0.851 97 L CB -0.602 41.481 42.059 0.040 0.000 0.959 97 L HN 0.180 nan 8.230 nan 0.000 0.451 98 D N 0.257 120.691 120.400 0.057 0.000 2.309 98 D HA -0.180 4.541 4.640 0.136 0.000 0.212 98 D C 2.058 178.396 176.300 0.063 0.000 0.968 98 D CA 0.935 54.969 54.000 0.056 0.000 0.882 98 D CB 0.020 40.857 40.800 0.061 0.000 0.918 98 D HN 0.441 nan 8.370 nan 0.000 0.503 99 Q N -0.235 119.616 119.800 0.084 0.000 2.369 99 Q HA 0.019 4.440 4.340 0.136 0.000 0.206 99 Q C 2.172 178.208 176.000 0.060 0.000 0.963 99 Q CA 0.206 56.073 55.803 0.106 0.000 0.894 99 Q CB 0.257 29.105 28.738 0.184 0.000 0.965 99 Q HN 0.385 nan 8.270 nan 0.000 0.475 100 I N 0.569 121.166 120.570 0.045 0.000 2.179 100 I HA -0.302 3.950 4.170 0.136 0.000 0.242 100 I C 2.394 178.511 176.117 0.000 0.000 1.088 100 I CA 1.133 62.447 61.300 0.023 0.000 1.357 100 I CB -0.410 37.603 38.000 0.022 0.000 1.051 100 I HN 0.178 nan 8.210 nan 0.000 0.409 101 A N 0.584 123.407 122.820 0.004 0.000 1.933 101 A HA -0.219 4.183 4.320 0.136 0.000 0.218 101 A C 2.241 179.807 177.584 -0.030 0.000 1.175 101 A CA 1.461 53.494 52.037 -0.008 0.000 0.628 101 A CB -0.766 18.237 19.000 0.004 0.000 0.814 101 A HN 0.389 nan 8.150 nan 0.000 0.444 102 L N -0.004 121.197 121.223 -0.036 0.000 2.046 102 L HA -0.119 4.303 4.340 0.136 0.000 0.208 102 L C 2.397 179.156 176.870 -0.184 0.000 1.077 102 L CA 1.932 56.718 54.840 -0.090 0.000 0.747 102 L CB -0.575 41.440 42.059 -0.073 0.000 0.896 102 L HN 0.164 nan 8.230 nan 0.000 0.432 103 V N -0.247 119.557 119.914 -0.184 0.000 2.295 103 V HA -0.265 3.937 4.120 0.136 0.000 0.246 103 V C 2.691 178.714 176.094 -0.120 0.000 1.049 103 V CA 1.721 63.897 62.300 -0.208 0.000 1.024 103 V CB -0.805 30.959 31.823 -0.100 0.000 0.648 103 V HN 0.387 nan 8.190 nan 0.000 0.447 104 K N 0.646 121.005 120.400 -0.069 0.000 2.103 104 K HA -0.087 4.315 4.320 0.136 0.000 0.207 104 K C 2.242 178.811 176.600 -0.052 0.000 1.048 104 K CA 1.654 57.913 56.287 -0.045 0.000 0.930 104 K CB -1.013 31.471 32.500 -0.026 0.000 0.716 104 K HN 0.499 nan 8.250 nan 0.000 0.444 105 A N 1.064 123.846 122.820 -0.063 0.000 1.873 105 A HA -0.105 4.297 4.320 0.136 0.000 0.215 105 A C 2.304 179.846 177.584 -0.070 0.000 1.186 105 A CA 1.582 53.585 52.037 -0.057 0.000 0.616 105 A CB -0.407 18.561 19.000 -0.052 0.000 0.823 105 A HN 0.209 nan 8.150 nan 0.000 0.442 106 M N -0.808 118.726 119.600 -0.111 0.000 2.117 106 M HA -0.158 4.404 4.480 0.136 0.000 0.262 106 M C 2.293 178.552 176.300 -0.069 0.000 1.065 106 M CA 1.967 57.200 55.300 -0.111 0.000 1.114 106 M CB -0.307 32.175 32.600 -0.198 0.000 1.361 106 M HN 0.467 nan 8.290 nan 0.000 0.408 107 K N 0.634 120.996 120.400 -0.063 0.000 2.057 107 K HA -0.146 4.256 4.320 0.136 0.000 0.207 107 K C 1.968 178.553 176.600 -0.025 0.000 1.049 107 K CA 1.503 57.770 56.287 -0.033 0.000 0.931 107 K CB -0.088 32.397 32.500 -0.025 0.000 0.714 107 K HN 0.277 nan 8.250 nan 0.000 0.440 108 A N 0.912 123.715 122.820 -0.029 0.000 1.902 108 A HA -0.141 4.261 4.320 0.136 0.000 0.217 108 A C 2.236 179.807 177.584 -0.022 0.000 1.181 108 A CA 1.992 54.016 52.037 -0.022 0.000 0.623 108 A CB -0.818 18.169 19.000 -0.022 0.000 0.818 108 A HN 0.315 nan 8.150 nan 0.000 0.443 109 V N -3.204 116.694 119.914 -0.027 0.000 2.453 109 V HA 0.331 4.533 4.120 0.136 0.000 0.247 109 V C 1.917 177.999 176.094 -0.020 0.000 1.048 109 V CA 1.534 63.819 62.300 -0.025 0.000 1.049 109 V CB -1.402 30.403 31.823 -0.031 0.000 0.672 109 V HN 1.657 nan 8.190 nan 0.000 0.457 110 G N 0.627 109.416 108.800 -0.019 0.000 2.162 110 G HA2 -0.306 3.736 3.960 0.136 0.000 0.260 110 G HA3 -0.306 3.736 3.960 0.136 0.000 0.260 110 G C 0.798 175.693 174.900 -0.007 0.000 0.976 110 G CA 1.279 46.373 45.100 -0.011 0.000 0.655 110 G HN 1.271 nan 8.290 nan 0.000 0.533 111 T N -1.714 112.834 114.554 -0.010 0.000 3.054 111 T HA 0.565 4.996 4.350 0.136 0.000 0.255 111 T C 0.824 175.524 174.700 -0.001 0.000 1.035 111 T CA -0.249 61.847 62.100 -0.007 0.000 0.941 111 T CB 0.593 69.453 68.868 -0.013 0.000 1.026 111 T HN 0.231 nan 8.240 nan 0.000 0.533 112 I N 2.977 123.549 120.570 0.002 0.000 2.471 112 I HA 0.288 4.539 4.170 0.136 0.000 0.286 112 I C 1.079 177.216 176.117 0.033 0.000 1.079 112 I CA -0.415 60.896 61.300 0.019 0.000 1.398 112 I CB 1.094 39.105 38.000 0.018 0.000 1.403 112 I HN 0.075 nan 8.210 nan 0.000 0.530 113 K N 4.934 125.357 120.400 0.038 0.000 2.284 113 K HA 0.116 4.518 4.320 0.136 0.000 0.198 113 K C 0.597 177.223 176.600 0.043 0.000 1.048 113 K CA 0.381 56.687 56.287 0.031 0.000 0.987 113 K CB 0.123 32.637 32.500 0.023 0.000 0.800 113 K HN 0.391 nan 8.250 nan 0.000 0.486 114 R N -0.567 119.981 120.500 0.080 0.000 2.536 114 R HA 0.306 4.728 4.340 0.136 0.000 0.269 114 R C -2.104 174.327 176.300 0.219 0.000 1.113 114 R CA -0.428 55.736 56.100 0.106 0.000 0.948 114 R CB 0.834 31.169 30.300 0.059 0.000 1.237 114 R HN 0.004 nan 8.270 nan 0.000 0.441 115 F N 5.044 125.036 119.950 0.071 0.000 2.467 115 F HA 0.579 5.189 4.527 0.138 0.000 0.336 115 F C -1.249 174.627 175.800 0.126 0.000 1.123 115 F CA -1.218 56.842 58.000 0.101 0.000 0.964 115 F CB 1.023 40.092 39.000 0.115 0.000 1.136 115 F HN 0.352 nan 8.300 nan 0.000 0.447 116 L N 8.830 129.884 121.223 -0.281 0.000 2.301 116 L HA 0.448 4.870 4.340 0.136 0.000 0.278 116 L C -2.124 174.273 176.870 -0.788 0.000 1.022 116 L CA -2.074 52.522 54.840 -0.407 0.000 0.854 116 L CB 0.689 42.699 42.059 -0.082 0.000 1.226 116 L HN 0.414 nan 8.230 nan 0.000 0.429 117 P HA 0.046 nan 4.420 nan 0.000 0.275 117 P C -0.125 177.063 177.300 -0.187 0.000 1.266 117 P CA -0.520 62.181 63.100 -0.665 0.000 0.793 117 P CB 0.704 32.170 31.700 -0.390 0.000 1.074 118 S N 0.392 116.096 115.700 0.008 0.000 3.517 118 S HA 0.054 4.605 4.470 0.136 0.000 0.284 118 S C 0.668 175.301 174.600 0.056 0.000 1.260 118 S CA -0.246 58.054 58.200 0.166 0.000 0.975 118 S CB -1.055 62.247 63.200 0.171 0.000 1.540 118 S HN 0.226 nan 8.310 nan 0.000 0.506 119 E N 2.662 122.806 120.200 -0.092 0.000 2.799 119 E HA 0.231 4.663 4.350 0.136 0.000 0.298 119 E C 0.062 176.576 176.600 -0.144 0.000 0.805 119 E CA -0.023 56.217 56.400 -0.267 0.000 1.265 119 E CB -0.295 29.140 29.700 -0.442 0.000 2.052 119 E HN 0.689 nan 8.360 nan 0.000 0.541 120 F N -0.156 119.710 119.950 -0.140 0.000 3.074 120 F HA -0.241 4.368 4.527 0.137 0.000 0.289 120 F C 0.778 176.469 175.800 -0.182 0.000 0.863 120 F CA 0.491 58.398 58.000 -0.156 0.000 1.121 120 F CB -1.589 37.351 39.000 -0.101 0.000 1.169 120 F HN 0.397 nan 8.300 nan 0.000 0.570 121 G N -1.713 106.990 108.800 -0.161 0.000 3.535 121 G HA2 0.442 4.484 3.960 0.136 0.000 0.169 121 G HA3 0.442 4.484 3.960 0.136 0.000 0.169 121 G C -0.462 174.349 174.900 -0.148 0.000 1.241 121 G CA -0.280 44.675 45.100 -0.240 0.000 1.334 121 G HN 0.355 nan 8.290 nan 0.000 0.717 122 H N 0.009 118.984 119.070 -0.159 0.000 2.497 122 H HA 0.448 5.078 4.556 0.122 0.000 0.348 122 H C -0.815 174.394 175.328 -0.200 0.000 1.335 122 H CA -0.515 55.468 56.048 -0.108 0.000 1.395 122 H CB 1.565 31.306 29.762 -0.035 0.000 1.658 122 H HN 0.277 nan 8.280 nan 0.000 0.613 123 D N 1.720 122.133 120.400 0.022 0.000 2.393 123 D HA -0.020 4.702 4.640 0.136 0.000 0.232 123 D C 1.190 177.316 176.300 -0.289 0.000 1.192 123 D CA -0.277 53.636 54.000 -0.145 0.000 0.882 123 D CB 0.890 41.591 40.800 -0.164 0.000 1.038 123 D HN 0.447 nan 8.370 nan 0.000 0.499 124 V N 1.939 121.567 119.914 -0.477 0.000 2.720 124 V HA -0.141 4.061 4.120 0.136 0.000 0.256 124 V C 1.374 177.284 176.094 -0.306 0.000 1.082 124 V CA 1.359 63.265 62.300 -0.656 0.000 1.101 124 V CB -0.810 30.509 31.823 -0.839 0.000 0.693 124 V HN 0.394 nan 8.190 nan 0.000 0.479 125 N N -0.056 118.488 118.700 -0.259 0.000 2.463 125 N HA 0.094 4.916 4.740 0.136 0.000 0.181 125 N C 1.925 177.344 175.510 -0.151 0.000 1.078 125 N CA 0.520 53.467 53.050 -0.171 0.000 0.902 125 N CB 0.012 38.409 38.487 -0.151 0.000 0.970 125 N HN 0.520 nan 8.380 nan 0.000 0.451 126 R N 0.046 120.420 120.500 -0.210 0.000 2.191 126 R HA 0.290 4.712 4.340 0.136 0.000 0.196 126 R C 0.290 176.523 176.300 -0.112 0.000 0.991 126 R CA -0.051 55.912 56.100 -0.228 0.000 1.075 126 R CB 0.409 30.399 30.300 -0.516 0.000 1.040 126 R HN -0.004 nan 8.270 nan 0.000 0.526 127 A N 1.542 124.333 122.820 -0.048 0.000 2.340 127 A HA 0.157 4.559 4.320 0.136 0.000 0.268 127 A C -0.677 177.013 177.584 0.175 0.000 1.100 127 A CA -0.054 52.042 52.037 0.098 0.000 0.803 127 A CB 0.540 19.690 19.000 0.250 0.000 1.043 127 A HN 0.119 nan 8.150 nan 0.000 0.488 128 D N 1.596 122.082 120.400 0.144 0.000 2.613 128 D HA 0.328 5.050 4.640 0.136 0.000 0.312 128 D C -2.509 173.858 176.300 0.112 0.000 1.202 128 D CA -1.362 52.711 54.000 0.122 0.000 0.825 128 D CB 0.695 41.539 40.800 0.073 0.000 1.113 128 D HN 0.306 nan 8.370 nan 0.000 0.502 129 P HA 0.092 nan 4.420 nan 0.000 0.272 129 P C 0.509 177.826 177.300 0.028 0.000 1.230 129 P CA -0.551 62.600 63.100 0.085 0.000 0.788 129 P CB 0.997 32.724 31.700 0.046 0.000 0.949 130 V N -1.143 118.778 119.914 0.012 0.000 3.376 130 V HA 0.180 4.382 4.120 0.136 0.000 0.303 130 V C 0.597 176.629 176.094 -0.102 0.000 1.100 130 V CA -0.407 61.858 62.300 -0.057 0.000 1.126 130 V CB -0.335 31.411 31.823 -0.128 0.000 1.085 130 V HN 0.396 nan 8.190 nan 0.000 0.480 131 E N 2.814 122.959 120.200 -0.092 0.000 2.404 131 E HA 0.211 4.643 4.350 0.136 0.000 0.261 131 E C -1.864 174.653 176.600 -0.139 0.000 1.074 131 E CA -1.478 54.860 56.400 -0.104 0.000 0.917 131 E CB 0.840 30.499 29.700 -0.069 0.000 0.965 131 E HN 0.690 nan 8.360 nan 0.000 0.433 132 P HA 0.069 nan 4.420 nan 0.000 0.262 132 P C 1.087 178.246 177.300 -0.235 0.000 1.304 132 P CA 0.201 63.209 63.100 -0.154 0.000 0.859 132 P CB 0.262 31.889 31.700 -0.123 0.000 1.310 133 G N 1.372 109.932 108.800 -0.400 0.000 2.440 133 G HA2 -0.271 3.771 3.960 0.136 0.000 0.218 133 G HA3 -0.271 3.771 3.960 0.136 0.000 0.218 133 G C 1.329 176.078 174.900 -0.252 0.000 1.154 133 G CA 0.511 45.231 45.100 -0.632 0.000 0.767 133 G HN 0.242 nan 8.290 nan 0.000 0.552 134 L N 1.253 122.382 121.223 -0.157 0.000 2.079 134 L HA -0.047 4.375 4.340 0.136 0.000 0.210 134 L C 2.320 179.209 176.870 0.032 0.000 1.081 134 L CA 2.258 57.075 54.840 -0.039 0.000 0.752 134 L CB -0.857 41.194 42.059 -0.012 0.000 0.896 134 L HN 0.300 nan 8.230 nan 0.000 0.433 135 N N -0.933 117.767 118.700 -0.000 0.000 2.120 135 N HA -0.268 4.554 4.740 0.136 0.000 0.188 135 N C 1.976 177.534 175.510 0.080 0.000 1.024 135 N CA 1.976 55.044 53.050 0.031 0.000 0.852 135 N CB -0.253 38.235 38.487 0.002 0.000 1.003 135 N HN 0.450 nan 8.380 nan 0.000 0.424 136 M N -1.073 118.588 119.600 0.102 0.000 2.108 136 M HA -0.216 4.345 4.480 0.136 0.000 0.261 136 M C 1.204 177.702 176.300 0.330 0.000 1.066 136 M CA 1.452 56.874 55.300 0.202 0.000 1.107 136 M CB -0.167 32.602 32.600 0.282 0.000 1.356 136 M HN 0.219 nan 8.290 nan 0.000 0.406 137 Y N 0.497 120.863 120.300 0.110 0.000 2.242 137 Y HA -0.106 4.464 4.550 0.033 0.000 0.291 137 Y C 2.450 178.354 175.900 0.006 0.000 1.137 137 Y CA 1.092 59.221 58.100 0.049 0.000 1.181 137 Y CB -0.933 37.570 38.460 0.070 0.000 0.989 137 Y HN 0.279 nan 8.280 nan 0.000 0.527 138 R N 0.235 120.842 120.500 0.177 0.000 2.103 138 R HA -0.206 4.216 4.340 0.136 0.000 0.242 138 R C 2.041 178.372 176.300 0.051 0.000 1.142 138 R CA 1.846 57.996 56.100 0.082 0.000 0.960 138 R CB -0.323 30.013 30.300 0.060 0.000 0.858 138 R HN 0.489 nan 8.270 nan 0.000 0.439 139 E N 0.456 120.697 120.200 0.068 0.000 2.072 139 E HA -0.162 4.269 4.350 0.136 0.000 0.191 139 E C 1.972 178.582 176.600 0.017 0.000 0.985 139 E CA 1.039 57.466 56.400 0.046 0.000 0.801 139 E CB 0.038 29.775 29.700 0.062 0.000 0.750 139 E HN 0.301 nan 8.360 nan 0.000 0.452 140 K N 0.647 121.053 120.400 0.010 0.000 2.097 140 K HA -0.110 4.291 4.320 0.136 0.000 0.206 140 K C 2.216 178.724 176.600 -0.153 0.000 1.049 140 K CA 0.933 57.171 56.287 -0.083 0.000 0.933 140 K CB -0.082 32.335 32.500 -0.138 0.000 0.717 140 K HN 0.007 nan 8.250 nan 0.000 0.442 141 R N 0.407 120.834 120.500 -0.123 0.000 2.092 141 R HA -0.042 4.380 4.340 0.136 0.000 0.231 141 R C 2.453 178.694 176.300 -0.100 0.000 1.119 141 R CA 0.813 56.829 56.100 -0.141 0.000 0.970 141 R CB -0.127 30.123 30.300 -0.084 0.000 0.864 141 R HN 0.079 nan 8.270 nan 0.000 0.440 142 R N 0.962 121.431 120.500 -0.051 0.000 2.075 142 R HA -0.089 4.333 4.340 0.136 0.000 0.232 142 R C 1.993 178.277 176.300 -0.026 0.000 1.126 142 R CA 1.330 57.413 56.100 -0.027 0.000 0.963 142 R CB -0.307 29.990 30.300 -0.004 0.000 0.858 142 R HN 0.106 nan 8.270 nan 0.000 0.435 143 V N 1.222 121.120 119.914 -0.026 0.000 2.343 143 V HA -0.223 3.978 4.120 0.136 0.000 0.247 143 V C 2.577 178.660 176.094 -0.018 0.000 1.051 143 V CA 1.841 64.145 62.300 0.006 0.000 1.036 143 V CB -0.501 31.343 31.823 0.035 0.000 0.654 143 V HN 0.360 nan 8.190 nan 0.000 0.451 144 R N -0.294 120.129 120.500 -0.129 0.000 2.081 144 R HA -0.185 4.237 4.340 0.136 0.000 0.235 144 R C 2.466 178.703 176.300 -0.104 0.000 1.131 144 R CA 1.524 57.509 56.100 -0.192 0.000 0.960 144 R CB -0.457 29.585 30.300 -0.428 0.000 0.856 144 R HN 0.556 nan 8.270 nan 0.000 0.436 145 Q N 1.285 121.036 119.800 -0.082 0.000 2.030 145 Q HA -0.208 4.214 4.340 0.136 0.000 0.204 145 Q C 2.098 178.087 176.000 -0.018 0.000 0.986 145 Q CA 1.579 57.355 55.803 -0.046 0.000 0.843 145 Q CB -0.251 28.467 28.738 -0.034 0.000 0.904 145 Q HN 0.261 nan 8.270 nan 0.000 0.420 146 L N 0.697 121.917 121.223 -0.004 0.000 2.012 146 L HA -0.158 4.264 4.340 0.136 0.000 0.210 146 L C 2.529 179.417 176.870 0.031 0.000 1.073 146 L CA 1.472 56.320 54.840 0.014 0.000 0.748 146 L CB -0.803 41.268 42.059 0.020 0.000 0.891 146 L HN 0.081 nan 8.230 nan 0.000 0.431 147 V N -0.241 119.706 119.914 0.056 0.000 2.287 147 V HA -0.326 3.876 4.120 0.136 0.000 0.248 147 V C 2.495 178.631 176.094 0.071 0.000 1.053 147 V CA 2.233 64.596 62.300 0.105 0.000 1.027 147 V CB -0.650 31.291 31.823 0.197 0.000 0.646 147 V HN 0.525 nan 8.190 nan 0.000 0.447 148 E N -0.308 119.891 120.200 -0.003 0.000 2.072 148 E HA -0.207 4.225 4.350 0.136 0.000 0.191 148 E C 2.193 178.827 176.600 0.057 0.000 0.985 148 E CA 1.247 57.662 56.400 0.026 0.000 0.801 148 E CB -0.143 29.535 29.700 -0.037 0.000 0.750 148 E HN 0.681 nan 8.360 nan 0.000 0.452 149 E N 0.449 120.668 120.200 0.032 0.000 2.274 149 E HA -0.048 4.384 4.350 0.136 0.000 0.194 149 E C 1.731 178.352 176.600 0.034 0.000 0.996 149 E CA 0.473 56.891 56.400 0.031 0.000 0.840 149 E CB 0.140 29.851 29.700 0.018 0.000 0.772 149 E HN 0.014 nan 8.360 nan 0.000 0.491 150 S N -0.398 115.325 115.700 0.039 0.000 2.562 150 S HA 0.070 4.621 4.470 0.136 0.000 0.221 150 S C 1.348 175.976 174.600 0.046 0.000 0.975 150 S CA 0.541 58.761 58.200 0.033 0.000 0.918 150 S CB 0.441 63.654 63.200 0.022 0.000 0.772 150 S HN 0.509 nan 8.310 nan 0.000 0.531 151 G N 1.737 110.580 108.800 0.071 0.000 2.179 151 G HA2 -0.269 3.773 3.960 0.136 0.000 0.257 151 G HA3 -0.269 3.773 3.960 0.136 0.000 0.257 151 G C -0.001 174.957 174.900 0.097 0.000 1.010 151 G CA 0.013 45.162 45.100 0.081 0.000 0.736 151 G HN 0.529 nan 8.290 nan 0.000 0.513 152 I N 1.495 122.143 120.570 0.131 0.000 2.371 152 I HA 0.294 4.545 4.170 0.136 0.000 0.290 152 I C -1.741 174.515 176.117 0.231 0.000 1.028 152 I CA -2.353 59.036 61.300 0.148 0.000 1.345 152 I CB 1.144 39.225 38.000 0.135 0.000 1.407 152 I HN -0.128 nan 8.210 nan 0.000 0.501 153 P HA 0.159 nan 4.420 nan 0.000 0.271 153 P C -0.992 176.377 177.300 0.114 0.000 1.216 153 P CA 0.074 63.204 63.100 0.050 0.000 0.771 153 P CB 0.299 31.989 31.700 -0.017 0.000 0.864 154 F N -0.951 118.955 119.950 -0.075 0.000 2.629 154 F HA 0.857 5.466 4.527 0.138 0.000 0.316 154 F C -0.912 174.710 175.800 -0.297 0.000 1.081 154 F CA -0.865 57.038 58.000 -0.160 0.000 0.954 154 F CB 1.350 40.202 39.000 -0.248 0.000 1.337 154 F HN 0.041 nan 8.300 nan 0.000 0.474 155 T N 1.347 115.841 114.554 -0.101 0.000 2.991 155 T HA 0.390 4.822 4.350 0.136 0.000 0.303 155 T C -1.948 172.708 174.700 -0.073 0.000 1.015 155 T CA -0.493 61.507 62.100 -0.167 0.000 1.007 155 T CB 0.773 69.579 68.868 -0.103 0.000 1.034 155 T HN 0.455 nan 8.240 nan 0.000 0.446 156 Y N 2.913 123.216 120.300 0.005 0.000 2.385 156 Y HA 0.448 5.085 4.550 0.146 0.000 0.341 156 Y C 0.297 176.052 175.900 -0.242 0.000 0.965 156 Y CA -1.990 56.015 58.100 -0.158 0.000 1.180 156 Y CB 0.405 38.789 38.460 -0.127 0.000 1.139 156 Y HN 0.439 nan 8.280 nan 0.000 0.502 157 I N 4.000 124.423 120.570 -0.245 0.000 2.308 157 I HA 0.059 4.311 4.170 0.136 0.000 0.293 157 I C -0.185 175.725 176.117 -0.344 0.000 1.078 157 I CA -0.236 60.874 61.300 -0.316 0.000 1.292 157 I CB -0.073 37.549 38.000 -0.629 0.000 1.423 157 I HN 0.620 nan 8.210 nan 0.000 0.493 158 C N 6.018 125.209 119.300 -0.182 0.000 2.364 158 C HA 0.169 4.710 4.460 0.136 0.000 0.405 158 C C 1.711 176.665 174.990 -0.060 0.000 1.122 158 C CA -0.804 58.139 59.018 -0.125 0.000 1.601 158 C CB -1.188 26.510 27.740 -0.070 0.000 1.601 158 C HN 0.914 nan 8.230 nan 0.000 0.509 159 C N 0.273 119.395 119.300 -0.295 0.000 2.626 159 C HA 0.178 4.719 4.460 0.136 0.000 0.266 159 C C 1.037 175.916 174.990 -0.184 0.000 1.317 159 C CA -0.615 58.048 59.018 -0.590 0.000 1.716 159 C CB -2.033 25.019 27.740 -1.146 0.000 1.819 159 C HN 0.865 nan 8.230 nan 0.000 0.578 160 N N 0.668 119.356 118.700 -0.022 0.000 1.476 160 N HA -0.184 4.638 4.740 0.136 0.000 0.130 160 N C -0.310 175.211 175.510 0.017 0.000 0.863 160 N CA 1.544 54.643 53.050 0.081 0.000 0.896 160 N CB -1.377 37.169 38.487 0.098 0.000 1.018 160 N HN 0.577 nan 8.380 nan 0.000 0.624 161 S N 0.561 116.248 115.700 -0.022 0.000 2.562 161 S HA 0.509 5.060 4.470 0.136 0.000 0.275 161 S C 0.543 175.222 174.600 0.132 0.000 1.281 161 S CA -0.593 57.618 58.200 0.019 0.000 1.045 161 S CB 1.027 64.162 63.200 -0.109 0.000 0.962 161 S HN 0.430 nan 8.310 nan 0.000 0.503 162 I N 2.490 123.182 120.570 0.204 0.000 2.754 162 I HA 0.163 4.415 4.170 0.136 0.000 0.285 162 I C 0.716 177.072 176.117 0.399 0.000 1.166 162 I CA -0.037 61.420 61.300 0.262 0.000 1.417 162 I CB 0.571 38.769 38.000 0.331 0.000 1.382 162 I HN 0.719 nan 8.210 nan 0.000 0.588 163 A N 6.417 129.463 122.820 0.376 0.000 3.048 163 A HA 0.401 4.803 4.320 0.136 0.000 0.264 163 A C 0.044 177.950 177.584 0.537 0.000 1.796 163 A CA 0.094 52.387 52.037 0.427 0.000 1.445 163 A CB -0.793 18.371 19.000 0.274 0.000 1.074 163 A HN 0.617 nan 8.150 nan 0.000 0.621 164 S N 0.175 116.191 115.700 0.526 0.000 2.599 164 S HA 0.483 5.035 4.470 0.136 0.000 0.287 164 S C -0.637 174.146 174.600 0.306 0.000 1.105 164 S CA -0.611 57.876 58.200 0.478 0.000 0.899 164 S CB 0.909 64.338 63.200 0.381 0.000 1.100 164 S HN 0.701 nan 8.310 nan 0.000 0.482 165 W N 5.355 126.640 121.300 -0.024 0.000 2.308 165 W HA 0.177 4.923 4.660 0.144 0.000 0.324 165 W C -2.652 173.786 176.519 -0.135 0.000 1.387 165 W CA -1.558 55.655 57.345 -0.221 0.000 1.250 165 W CB 0.567 29.661 29.460 -0.610 0.000 1.257 165 W HN 0.338 nan 8.180 nan 0.000 0.554 166 P HA 0.020 nan 4.420 nan 0.000 0.244 166 P C -1.069 176.227 177.300 -0.007 0.000 1.769 166 P CA 0.236 63.246 63.100 -0.150 0.000 1.102 166 P CB -0.494 31.177 31.700 -0.047 0.000 1.937 167 Y N 1.284 121.756 120.300 0.287 0.000 2.326 167 Y HA 0.002 4.633 4.550 0.135 0.000 0.333 167 Y C 2.214 178.294 175.900 0.299 0.000 1.240 167 Y CA -0.202 58.122 58.100 0.374 0.000 1.365 167 Y CB 0.245 38.847 38.460 0.237 0.000 1.289 167 Y HN 0.330 nan 8.280 nan 0.000 0.548 168 Y N 0.376 120.933 120.300 0.428 0.000 2.439 168 Y HA -0.109 4.520 4.550 0.132 0.000 0.292 168 Y C 1.159 177.152 175.900 0.155 0.000 1.130 168 Y CA 1.272 59.507 58.100 0.225 0.000 1.254 168 Y CB -0.156 38.438 38.460 0.225 0.000 1.000 168 Y HN 0.561 nan 8.280 nan 0.000 0.554 169 N N 0.804 119.074 118.700 -0.718 0.000 2.220 169 N HA 0.061 4.882 4.740 0.136 0.000 0.195 169 N C 0.479 175.836 175.510 -0.255 0.000 1.123 169 N CA 0.504 53.141 53.050 -0.689 0.000 0.874 169 N CB -1.410 36.490 38.487 -0.977 0.000 0.995 169 N HN 0.556 nan 8.380 nan 0.000 0.498 177 L N 1.559 122.619 121.223 -0.271 0.000 2.290 177 L HA 0.905 5.327 4.340 0.136 0.000 0.284 177 L C -1.588 175.000 176.870 -0.471 0.000 1.078 177 L CA -1.527 52.995 54.840 -0.530 0.000 0.815 177 L CB -0.306 41.559 42.059 -0.325 0.000 1.162 177 L HN 0.259 nan 8.230 nan 0.000 0.435 178 P HA 0.276 nan 4.420 nan 0.000 0.270 178 P C -2.519 174.234 177.300 -0.911 0.000 1.227 178 P CA -0.854 61.503 63.100 -1.239 0.000 0.788 178 P CB -0.250 29.977 31.700 -2.455 0.000 0.926 179 P HA 0.081 nan 4.420 nan 0.000 0.277 179 P C 0.304 177.385 177.300 -0.364 0.000 1.240 179 P CA 0.015 62.754 63.100 -0.602 0.000 0.798 179 P CB 0.336 31.559 31.700 -0.794 0.000 0.979 180 T N -3.139 111.268 114.554 -0.245 0.000 3.054 180 T HA 0.103 4.534 4.350 0.136 0.000 0.255 180 T C 0.524 175.104 174.700 -0.200 0.000 1.035 180 T CA 0.110 62.128 62.100 -0.137 0.000 0.941 180 T CB -0.356 68.478 68.868 -0.056 0.000 1.026 180 T HN 0.347 nan 8.240 nan 0.000 0.533 181 D N 1.432 121.652 120.400 -0.301 0.000 3.084 181 D HA 0.226 4.947 4.640 0.136 0.000 0.294 181 D C 0.330 176.557 176.300 -0.121 0.000 1.165 181 D CA 0.030 53.920 54.000 -0.184 0.000 1.008 181 D CB -0.128 40.599 40.800 -0.122 0.000 1.266 181 D HN 0.579 nan 8.370 nan 0.000 0.449 182 F N -1.580 118.189 119.950 -0.301 0.000 2.693 182 F HA 0.674 5.282 4.527 0.135 0.000 0.309 182 F C -1.767 173.819 175.800 -0.357 0.000 1.129 182 F CA -1.897 55.927 58.000 -0.292 0.000 0.948 182 F CB 0.924 39.857 39.000 -0.111 0.000 1.315 182 F HN -0.309 nan 8.300 nan 0.000 0.447 183 F N 1.611 121.622 119.950 0.102 0.000 2.420 183 F HA 0.463 5.071 4.527 0.136 0.000 0.342 183 F C 0.121 176.006 175.800 0.141 0.000 1.113 183 F CA -0.495 57.490 58.000 -0.026 0.000 1.059 183 F CB 1.775 40.781 39.000 0.011 0.000 1.128 183 F HN 0.443 nan 8.300 nan 0.000 0.475 184 Q N 4.181 124.139 119.800 0.263 0.000 2.349 184 Q HA 0.374 4.795 4.340 0.136 0.000 0.254 184 Q C -0.816 175.095 176.000 -0.148 0.000 0.980 184 Q CA -0.424 55.453 55.803 0.123 0.000 0.924 184 Q CB 1.416 30.227 28.738 0.122 0.000 1.209 184 Q HN 0.370 nan 8.270 nan 0.000 0.445 185 I N 3.698 124.184 120.570 -0.141 0.000 2.312 185 I HA 0.183 4.435 4.170 0.136 0.000 0.290 185 I C -0.379 175.583 176.117 -0.258 0.000 1.008 185 I CA -0.919 60.245 61.300 -0.226 0.000 1.226 185 I CB 0.141 38.115 38.000 -0.043 0.000 1.371 185 I HN 0.477 nan 8.210 nan 0.000 0.468 186 Y N 4.602 124.902 120.300 0.001 0.000 2.402 186 Y HA 0.450 5.088 4.550 0.147 0.000 0.333 186 Y C 1.511 177.445 175.900 0.056 0.000 1.076 186 Y CA 0.691 58.812 58.100 0.035 0.000 1.299 186 Y CB -0.004 38.478 38.460 0.035 0.000 1.197 186 Y HN 0.927 nan 8.280 nan 0.000 0.517 187 G N 3.122 112.047 108.800 0.209 0.000 2.622 187 G HA2 -0.386 3.656 3.960 0.136 0.000 0.307 187 G HA3 -0.386 3.656 3.960 0.136 0.000 0.307 187 G C 0.602 175.556 174.900 0.091 0.000 1.226 187 G CA 0.696 45.879 45.100 0.137 0.000 0.997 187 G HN 0.587 nan 8.290 nan 0.000 0.551 188 D N 2.192 122.639 120.400 0.079 0.000 2.340 188 D HA 0.361 5.082 4.640 0.136 0.000 0.220 188 D C 1.927 178.256 176.300 0.049 0.000 1.039 188 D CA 1.816 55.848 54.000 0.054 0.000 0.866 188 D CB -0.467 40.359 40.800 0.043 0.000 0.913 188 D HN 1.741 nan 8.370 nan 0.000 0.523 189 G N 2.318 111.157 108.800 0.066 0.000 2.179 189 G HA2 -0.320 3.722 3.960 0.136 0.000 0.257 189 G HA3 -0.320 3.722 3.960 0.136 0.000 0.257 189 G C 0.529 175.462 174.900 0.055 0.000 1.010 189 G CA 0.613 45.742 45.100 0.048 0.000 0.736 189 G HN 0.443 nan 8.290 nan 0.000 0.513 190 N N -0.947 117.793 118.700 0.067 0.000 2.291 190 N HA 0.285 5.107 4.740 0.136 0.000 0.244 190 N C -0.176 175.363 175.510 0.049 0.000 1.216 190 N CA 0.011 53.089 53.050 0.046 0.000 0.879 190 N CB 0.696 39.201 38.487 0.029 0.000 1.167 190 N HN 0.262 nan 8.380 nan 0.000 0.515 191 V N 1.312 121.282 119.914 0.093 0.000 2.370 191 V HA 0.278 4.479 4.120 0.136 0.000 0.283 191 V C 0.207 176.344 176.094 0.073 0.000 1.023 191 V CA -0.917 61.423 62.300 0.067 0.000 0.857 191 V CB 1.492 33.362 31.823 0.079 0.000 0.985 191 V HN 0.061 nan 8.190 nan 0.000 0.443 192 K N 3.365 123.741 120.400 -0.040 0.000 2.326 192 K HA 0.694 5.096 4.320 0.136 0.000 0.275 192 K C 0.031 176.489 176.600 -0.236 0.000 1.018 192 K CA 0.122 56.340 56.287 -0.114 0.000 0.962 192 K CB 1.623 33.995 32.500 -0.213 0.000 0.953 192 K HN 0.830 nan 8.250 nan 0.000 0.475 193 A N 2.681 125.341 122.820 -0.267 0.000 2.527 193 A HA 0.645 5.047 4.320 0.136 0.000 0.293 193 A C -1.673 175.538 177.584 -0.622 0.000 1.117 193 A CA -0.747 50.992 52.037 -0.498 0.000 0.723 193 A CB 0.873 19.493 19.000 -0.634 0.000 1.313 193 A HN 0.568 nan 8.150 nan 0.000 0.411 194 Y N -0.165 119.872 120.300 -0.439 0.000 2.331 194 Y HA 0.588 5.215 4.550 0.128 0.000 0.338 194 Y C -0.780 174.854 175.900 -0.444 0.000 0.992 194 Y CA 0.050 57.976 58.100 -0.290 0.000 1.121 194 Y CB 1.428 39.797 38.460 -0.152 0.000 1.184 194 Y HN 0.487 nan 8.280 nan 0.000 0.469 195 F N 2.474 122.531 119.950 0.178 0.000 2.458 195 F HA 0.661 5.275 4.527 0.146 0.000 0.336 195 F C -0.571 175.337 175.800 0.179 0.000 1.114 195 F CA -1.133 56.958 58.000 0.152 0.000 0.987 195 F CB 1.412 40.466 39.000 0.090 0.000 1.130 195 F HN 0.044 nan 8.300 nan 0.000 0.458 196 V N 2.667 122.781 119.914 0.334 0.000 2.638 196 V HA 0.668 4.870 4.120 0.136 0.000 0.306 196 V C -0.039 176.176 176.094 0.202 0.000 1.052 196 V CA -1.358 61.139 62.300 0.328 0.000 0.885 196 V CB 1.560 33.592 31.823 0.347 0.000 0.999 196 V HN 0.940 nan 8.190 nan 0.000 0.424 197 A N 3.238 126.153 122.820 0.159 0.000 2.540 197 A HA 0.467 4.869 4.320 0.136 0.000 0.239 197 A C 1.661 179.116 177.584 -0.215 0.000 1.061 197 A CA 0.631 52.665 52.037 -0.006 0.000 0.758 197 A CB 0.113 19.102 19.000 -0.018 0.000 0.991 197 A HN 1.392 nan 8.150 nan 0.000 0.502 198 G N 1.544 110.029 108.800 -0.524 0.000 2.556 198 G HA2 -0.368 3.674 3.960 0.136 0.000 0.220 198 G HA3 -0.368 3.674 3.960 0.136 0.000 0.220 198 G C 1.574 175.763 174.900 -1.185 0.000 1.156 198 G CA 2.102 46.342 45.100 -1.433 0.000 0.766 198 G HN 1.279 nan 8.290 nan 0.000 0.583 199 T N -1.545 112.619 114.554 -0.649 0.000 2.833 199 T HA -0.088 4.344 4.350 0.136 0.000 0.269 199 T C 1.826 176.417 174.700 -0.181 0.000 1.054 199 T CA 1.765 63.733 62.100 -0.220 0.000 1.135 199 T CB -0.216 68.611 68.868 -0.068 0.000 0.869 199 T HN 0.181 nan 8.240 nan 0.000 0.466 200 D N 1.161 121.467 120.400 -0.156 0.000 2.149 200 D HA 0.127 4.849 4.640 0.136 0.000 0.201 200 D C 2.106 178.511 176.300 0.176 0.000 0.972 200 D CA 0.539 54.505 54.000 -0.058 0.000 0.835 200 D CB -0.263 40.491 40.800 -0.077 0.000 0.966 200 D HN 0.440 nan 8.370 nan 0.000 0.476 201 I N 0.987 121.605 120.570 0.081 0.000 2.208 201 I HA -0.193 4.059 4.170 0.136 0.000 0.245 201 I C 2.523 178.725 176.117 0.142 0.000 1.097 201 I CA 1.418 62.791 61.300 0.120 0.000 1.363 201 I CB -0.450 37.490 38.000 -0.100 0.000 1.051 201 I HN 0.016 nan 8.210 nan 0.000 0.413 202 G N 0.723 109.531 108.800 0.014 0.000 2.421 202 G HA2 -0.278 3.763 3.960 0.136 0.000 0.216 202 G HA3 -0.278 3.763 3.960 0.136 0.000 0.216 202 G C 1.695 176.596 174.900 0.001 0.000 1.171 202 G CA 0.846 45.969 45.100 0.038 0.000 0.775 202 G HN 0.310 nan 8.290 nan 0.000 0.543 203 K N -0.534 119.794 120.400 -0.121 0.000 2.002 203 K HA -0.055 4.347 4.320 0.136 0.000 0.209 203 K C 2.214 178.602 176.600 -0.354 0.000 1.048 203 K CA 1.308 57.399 56.287 -0.326 0.000 0.930 203 K CB -0.299 31.841 32.500 -0.599 0.000 0.714 203 K HN 0.293 nan 8.250 nan 0.000 0.438 204 F N 1.032 120.960 119.950 -0.037 0.000 2.234 204 F HA -0.061 4.548 4.527 0.137 0.000 0.296 204 F C 2.512 178.383 175.800 0.119 0.000 1.089 204 F CA 1.116 59.086 58.000 -0.049 0.000 1.343 204 F CB -0.757 38.188 39.000 -0.091 0.000 1.040 204 F HN 0.045 nan 8.300 nan 0.000 0.498 205 T N 0.275 115.090 114.554 0.435 0.000 2.665 205 T HA -0.227 4.205 4.350 0.136 0.000 0.268 205 T C 2.060 176.875 174.700 0.193 0.000 1.035 205 T CA 1.484 63.801 62.100 0.362 0.000 1.151 205 T CB -0.202 68.906 68.868 0.400 0.000 0.862 205 T HN 0.037 nan 8.240 nan 0.000 0.438 206 M N 0.779 120.437 119.600 0.097 0.000 2.296 206 M HA 0.064 4.626 4.480 0.136 0.000 0.265 206 M C 2.003 178.306 176.300 0.006 0.000 1.064 206 M CA 1.232 56.558 55.300 0.043 0.000 1.109 206 M CB -0.865 31.736 32.600 0.003 0.000 1.396 206 M HN 0.221 nan 8.290 nan 0.000 0.430 207 K N -0.195 120.171 120.400 -0.058 0.000 2.211 207 K HA -0.084 4.317 4.320 0.136 0.000 0.203 207 K C 1.910 178.542 176.600 0.054 0.000 1.050 207 K CA 1.718 57.935 56.287 -0.117 0.000 0.945 207 K CB -0.240 31.969 32.500 -0.484 0.000 0.732 207 K HN 0.495 nan 8.250 nan 0.000 0.451 208 T N -1.118 113.517 114.554 0.134 0.000 3.035 208 T HA -0.065 4.367 4.350 0.136 0.000 0.268 208 T C 1.955 176.714 174.700 0.098 0.000 1.109 208 T CA 0.953 63.158 62.100 0.175 0.000 1.119 208 T CB -0.486 68.488 68.868 0.177 0.000 0.900 208 T HN 0.076 nan 8.240 nan 0.000 0.503 209 V N 0.996 120.957 119.914 0.079 0.000 2.759 209 V HA 0.040 4.242 4.120 0.136 0.000 0.256 209 V C 1.395 177.515 176.094 0.043 0.000 1.080 209 V CA 1.578 63.914 62.300 0.060 0.000 1.101 209 V CB -0.758 31.106 31.823 0.069 0.000 0.698 209 V HN 0.683 nan 8.190 nan 0.000 0.477 210 D N -1.633 118.794 120.400 0.045 0.000 2.620 210 D HA 0.152 4.874 4.640 0.136 0.000 0.260 210 D C 0.047 176.368 176.300 0.034 0.000 1.367 210 D CA -0.387 53.632 54.000 0.032 0.000 0.805 210 D CB -0.454 40.365 40.800 0.032 0.000 1.096 210 D HN 0.413 nan 8.370 nan 0.000 0.488 211 D N 0.918 121.348 120.400 0.050 0.000 2.312 211 D HA -0.021 4.701 4.640 0.136 0.000 0.252 211 D C 1.261 177.563 176.300 0.005 0.000 1.150 211 D CA -0.301 53.732 54.000 0.056 0.000 0.870 211 D CB 2.253 43.123 40.800 0.118 0.000 1.153 211 D HN -0.115 nan 8.370 nan 0.000 0.457 212 V N 5.565 125.475 119.914 -0.006 0.000 2.568 212 V HA -0.217 3.984 4.120 0.136 0.000 0.253 212 V C 2.037 178.098 176.094 -0.054 0.000 1.072 212 V CA 1.791 64.071 62.300 -0.032 0.000 1.084 212 V CB -0.217 31.590 31.823 -0.027 0.000 0.676 212 V HN 0.514 nan 8.190 nan 0.000 0.469 213 R N -0.158 120.311 120.500 -0.052 0.000 2.275 213 R HA 0.017 4.438 4.340 0.136 0.000 0.199 213 R C 1.770 178.017 176.300 -0.088 0.000 0.989 213 R CA 1.215 57.270 56.100 -0.075 0.000 1.016 213 R CB -0.212 30.031 30.300 -0.095 0.000 0.918 213 R HN 0.727 nan 8.270 nan 0.000 0.473 214 T N -2.123 112.384 114.554 -0.079 0.000 3.054 214 T HA 0.154 4.585 4.350 0.136 0.000 0.255 214 T C 0.399 174.996 174.700 -0.172 0.000 1.035 214 T CA -0.471 61.571 62.100 -0.097 0.000 0.941 214 T CB 0.108 68.953 68.868 -0.038 0.000 1.026 214 T HN -0.050 nan 8.240 nan 0.000 0.533 215 L N 3.147 124.262 121.223 -0.181 0.000 2.477 215 L HA 0.313 4.735 4.340 0.136 0.000 0.272 215 L C -0.200 176.408 176.870 -0.438 0.000 1.157 215 L CA 0.534 55.212 54.840 -0.271 0.000 0.889 215 L CB -0.762 41.185 42.059 -0.187 0.000 1.158 215 L HN 0.296 nan 8.230 nan 0.000 0.473 216 N N 2.539 120.734 118.700 -0.840 0.000 2.735 216 N HA -0.199 4.623 4.740 0.136 0.000 0.248 216 N C -0.864 174.178 175.510 -0.780 0.000 1.083 216 N CA 0.889 53.054 53.050 -1.474 0.000 0.703 216 N CB -0.930 37.034 38.487 -0.871 0.000 1.005 216 N HN 0.574 nan 8.380 nan 0.000 0.550 217 K N -0.321 119.767 120.400 -0.521 0.000 2.395 217 K HA 0.491 4.893 4.320 0.136 0.000 0.247 217 K C 0.003 176.554 176.600 -0.082 0.000 0.973 217 K CA -0.593 55.590 56.287 -0.174 0.000 0.828 217 K CB 1.657 34.080 32.500 -0.128 0.000 1.272 217 K HN -0.096 nan 8.250 nan 0.000 0.439 218 S N 0.833 116.550 115.700 0.028 0.000 2.489 218 S HA 0.299 4.851 4.470 0.136 0.000 0.277 218 S C -0.138 174.335 174.600 -0.212 0.000 1.230 218 S CA -0.734 57.443 58.200 -0.039 0.000 1.053 218 S CB 0.697 63.900 63.200 0.004 0.000 0.955 218 S HN 0.240 nan 8.310 nan 0.000 0.488 219 V N 5.885 125.668 119.914 -0.217 0.000 2.350 219 V HA 0.288 4.490 4.120 0.136 0.000 0.276 219 V C -0.125 175.893 176.094 -0.128 0.000 1.028 219 V CA -0.662 61.569 62.300 -0.116 0.000 0.860 219 V CB 0.453 32.302 31.823 0.043 0.000 0.990 219 V HN 0.799 nan 8.190 nan 0.000 0.453 220 H N 4.621 123.765 119.070 0.125 0.000 2.467 220 H HA 0.412 5.046 4.556 0.129 0.000 0.326 220 H C -1.044 174.346 175.328 0.103 0.000 1.094 220 H CA -0.531 55.599 56.048 0.136 0.000 1.253 220 H CB 1.557 31.348 29.762 0.048 0.000 1.439 220 H HN 0.430 nan 8.280 nan 0.000 0.479 221 F N 2.646 122.546 119.950 -0.083 0.000 2.335 221 F HA 0.316 4.924 4.527 0.136 0.000 0.365 221 F C 1.027 176.511 175.800 -0.527 0.000 1.122 221 F CA -0.574 57.304 58.000 -0.205 0.000 1.151 221 F CB 0.501 39.479 39.000 -0.036 0.000 1.282 221 F HN 0.279 nan 8.300 nan 0.000 0.513 222 R N 3.632 123.771 120.500 -0.602 0.000 2.835 222 R HA 0.216 4.637 4.340 0.136 0.000 0.290 222 R C -2.685 173.210 176.300 -0.674 0.000 1.410 222 R CA -1.533 53.873 56.100 -1.158 0.000 1.590 222 R CB 0.534 30.207 30.300 -1.044 0.000 1.288 222 R HN 0.238 nan 8.270 nan 0.000 0.637 223 P HA -0.034 nan 4.420 nan 0.000 0.264 223 P C 0.852 178.111 177.300 -0.068 0.000 1.229 223 P CA 0.406 63.203 63.100 -0.505 0.000 0.780 223 P CB 1.389 32.613 31.700 -0.792 0.000 0.808 224 S N 2.263 117.927 115.700 -0.059 0.000 2.400 224 S HA -0.169 4.382 4.470 0.136 0.000 0.232 224 S C 1.537 176.157 174.600 0.034 0.000 1.025 224 S CA 1.097 59.320 58.200 0.039 0.000 0.993 224 S CB -1.215 61.979 63.200 -0.009 0.000 0.808 224 S HN 0.501 nan 8.310 nan 0.000 0.478 225 C N 1.772 121.081 119.300 0.016 0.000 2.500 225 C HA 0.300 4.842 4.460 0.136 0.000 0.273 225 C C 1.412 176.432 174.990 0.050 0.000 1.428 225 C CA -0.072 58.963 59.018 0.029 0.000 1.766 225 C CB -1.541 26.220 27.740 0.034 0.000 1.817 225 C HN 0.575 nan 8.230 nan 0.000 0.543 226 N N -0.577 118.174 118.700 0.085 0.000 2.275 226 N HA 0.113 4.934 4.740 0.136 0.000 0.236 226 N C -0.452 175.159 175.510 0.167 0.000 1.154 226 N CA 0.053 53.191 53.050 0.146 0.000 0.866 226 N CB 0.072 38.680 38.487 0.202 0.000 1.093 226 N HN 0.354 nan 8.380 nan 0.000 0.515 227 C N 1.996 121.314 119.300 0.030 0.000 2.192 227 C HA 0.525 5.067 4.460 0.136 0.000 0.337 227 C C -0.394 174.544 174.990 -0.087 0.000 1.103 227 C CA -0.537 58.338 59.018 -0.238 0.000 1.581 227 C CB -2.102 25.422 27.740 -0.360 0.000 2.070 227 C HN 0.247 nan 8.230 nan 0.000 0.485 228 L N 6.290 127.543 121.223 0.050 0.000 2.381 228 L HA 0.513 4.935 4.340 0.136 0.000 0.268 228 L C -0.263 176.722 176.870 0.192 0.000 0.997 228 L CA -0.553 54.359 54.840 0.119 0.000 0.818 228 L CB 1.985 44.120 42.059 0.127 0.000 1.310 228 L HN 0.706 nan 8.230 nan 0.000 0.416 229 N N 0.618 119.383 118.700 0.108 0.000 2.413 229 N HA 0.238 5.059 4.740 0.136 0.000 0.266 229 N C 0.827 176.396 175.510 0.098 0.000 1.238 229 N CA -0.581 52.558 53.050 0.148 0.000 0.972 229 N CB 0.664 39.201 38.487 0.083 0.000 1.210 229 N HN 0.441 nan 8.380 nan 0.000 0.547 230 I N -3.589 117.012 120.570 0.051 0.000 2.439 230 I HA -0.015 4.237 4.170 0.136 0.000 0.251 230 I C 1.538 177.587 176.117 -0.114 0.000 1.139 230 I CA 0.767 61.978 61.300 -0.148 0.000 1.438 230 I CB -1.688 36.101 38.000 -0.352 0.000 1.085 230 I HN 0.475 nan 8.210 nan 0.000 0.427 231 N N 1.263 119.928 118.700 -0.058 0.000 2.166 231 N HA -0.183 4.638 4.740 0.136 0.000 0.186 231 N C 1.874 177.347 175.510 -0.062 0.000 1.019 231 N CA 2.087 55.098 53.050 -0.064 0.000 0.856 231 N CB -0.368 38.101 38.487 -0.030 0.000 0.993 231 N HN 0.701 nan 8.380 nan 0.000 0.426 232 E N 0.353 120.534 120.200 -0.032 0.000 2.107 232 E HA -0.108 4.324 4.350 0.136 0.000 0.191 232 E C 1.915 178.509 176.600 -0.011 0.000 0.982 232 E CA 0.357 56.747 56.400 -0.017 0.000 0.809 232 E CB -0.058 29.639 29.700 -0.004 0.000 0.756 232 E HN 0.109 nan 8.360 nan 0.000 0.459 233 L N 1.096 122.294 121.223 -0.043 0.000 2.017 233 L HA -0.151 4.271 4.340 0.136 0.000 0.208 233 L C 2.258 179.283 176.870 0.259 0.000 1.073 233 L CA 1.863 56.698 54.840 -0.009 0.000 0.745 233 L CB -0.570 41.313 42.059 -0.294 0.000 0.894 233 L HN 0.054 nan 8.230 nan 0.000 0.432 234 A N -1.447 121.418 122.820 0.075 0.000 1.892 234 A HA -0.255 4.146 4.320 0.136 0.000 0.218 234 A C 2.400 179.873 177.584 -0.186 0.000 1.188 234 A CA 2.315 54.122 52.037 -0.384 0.000 0.631 234 A CB -1.081 17.336 19.000 -0.972 0.000 0.822 234 A HN 0.528 nan 8.150 nan 0.000 0.447 235 S N -0.508 115.151 115.700 -0.067 0.000 2.382 235 S HA -0.123 4.429 4.470 0.136 0.000 0.228 235 S C 1.858 176.536 174.600 0.131 0.000 1.027 235 S CA 1.358 59.574 58.200 0.027 0.000 0.991 235 S CB -0.493 62.714 63.200 0.011 0.000 0.823 235 S HN 0.365 nan 8.310 nan 0.000 0.469 236 V N 0.972 121.006 119.914 0.199 0.000 2.343 236 V HA -0.194 4.008 4.120 0.136 0.000 0.247 236 V C 1.891 178.272 176.094 0.478 0.000 1.051 236 V CA 1.528 63.998 62.300 0.282 0.000 1.036 236 V CB -0.682 31.284 31.823 0.239 0.000 0.654 236 V HN 0.712 nan 8.190 nan 0.000 0.451 237 W N 1.092 122.624 121.300 0.387 0.000 2.381 237 W HA -0.146 4.597 4.660 0.139 0.000 0.301 237 W C 2.294 178.942 176.519 0.215 0.000 1.205 237 W CA 1.665 59.189 57.345 0.298 0.000 1.285 237 W CB 0.070 29.648 29.460 0.197 0.000 1.133 237 W HN 0.366 nan 8.180 nan 0.000 0.521 238 E N 0.230 120.544 120.200 0.190 0.000 2.077 238 E HA -0.212 4.220 4.350 0.136 0.000 0.193 238 E C 2.226 178.796 176.600 -0.050 0.000 0.989 238 E CA 1.696 58.123 56.400 0.045 0.000 0.800 238 E CB -0.247 29.541 29.700 0.146 0.000 0.746 238 E HN -0.022 nan 8.360 nan 0.000 0.452 239 K N 0.663 121.072 120.400 0.014 0.000 2.063 239 K HA -0.117 4.285 4.320 0.136 0.000 0.208 239 K C 2.006 178.569 176.600 -0.062 0.000 1.048 239 K CA 1.050 57.336 56.287 -0.001 0.000 0.928 239 K CB -0.186 32.343 32.500 0.048 0.000 0.713 239 K HN 0.090 nan 8.250 nan 0.000 0.442 240 K N 0.552 120.890 120.400 -0.102 0.000 2.097 240 K HA 0.038 4.439 4.320 0.136 0.000 0.205 240 K C 2.087 178.468 176.600 -0.365 0.000 1.050 240 K CA 1.535 57.708 56.287 -0.189 0.000 0.938 240 K CB -0.318 32.100 32.500 -0.136 0.000 0.718 240 K HN 0.612 nan 8.250 nan 0.000 0.442 241 I N -3.265 116.972 120.570 -0.555 0.000 3.728 241 I HA 0.234 4.485 4.170 0.136 0.000 0.307 241 I C 0.903 176.872 176.117 -0.247 0.000 1.276 241 I CA 0.577 61.589 61.300 -0.480 0.000 1.285 241 I CB -0.108 37.491 38.000 -0.668 0.000 1.038 241 I HN 0.116 nan 8.210 nan 0.000 0.445 242 G N 2.834 111.526 108.800 -0.180 0.000 2.179 242 G HA2 -0.296 3.746 3.960 0.136 0.000 0.257 242 G HA3 -0.296 3.746 3.960 0.136 0.000 0.257 242 G C 0.185 175.040 174.900 -0.075 0.000 1.010 242 G CA 0.551 45.592 45.100 -0.099 0.000 0.736 242 G HN 0.862 nan 8.290 nan 0.000 0.513 243 R N -1.596 118.855 120.500 -0.082 0.000 2.680 243 R HA 0.696 5.118 4.340 0.136 0.000 0.269 243 R C -0.203 176.093 176.300 -0.007 0.000 1.026 243 R CA -0.321 55.753 56.100 -0.043 0.000 0.889 243 R CB 0.481 30.749 30.300 -0.054 0.000 1.241 243 R HN 0.507 nan 8.270 nan 0.000 0.463 244 T N 0.179 114.752 114.554 0.031 0.000 2.922 244 T HA 0.576 5.008 4.350 0.136 0.000 0.285 244 T C 0.300 175.053 174.700 0.088 0.000 1.005 244 T CA -0.784 61.374 62.100 0.097 0.000 1.061 244 T CB 0.917 69.838 68.868 0.089 0.000 1.007 244 T HN 0.427 nan 8.240 nan 0.000 0.502 245 L N 1.672 122.995 121.223 0.168 0.000 2.319 245 L HA 0.563 4.985 4.340 0.136 0.000 0.267 245 L C -2.346 174.629 176.870 0.175 0.000 1.011 245 L CA -2.913 51.969 54.840 0.070 0.000 0.818 245 L CB 1.630 43.553 42.059 -0.225 0.000 1.316 245 L HN 0.453 nan 8.230 nan 0.000 0.432 246 P HA 0.168 nan 4.420 nan 0.000 0.267 246 P C -1.117 176.329 177.300 0.243 0.000 1.200 246 P CA -0.103 63.081 63.100 0.141 0.000 0.772 246 P CB 0.442 32.186 31.700 0.072 0.000 0.855 247 R N 0.982 121.605 120.500 0.204 0.000 2.445 247 R HA 0.607 5.029 4.340 0.136 0.000 0.308 247 R C -0.584 175.792 176.300 0.126 0.000 0.961 247 R CA -1.064 55.174 56.100 0.229 0.000 0.862 247 R CB 1.748 32.154 30.300 0.176 0.000 1.144 247 R HN 0.345 nan 8.270 nan 0.000 0.447 248 V N -1.059 118.939 119.914 0.139 0.000 2.914 248 V HA 0.582 4.783 4.120 0.136 0.000 0.314 248 V C -0.170 175.959 176.094 0.059 0.000 1.084 248 V CA -0.740 61.593 62.300 0.055 0.000 0.963 248 V CB 2.180 33.989 31.823 -0.024 0.000 1.025 248 V HN 0.633 nan 8.190 nan 0.000 0.432 249 T N 3.139 117.712 114.554 0.032 0.000 2.817 249 T HA 0.563 4.994 4.350 0.136 0.000 0.293 249 T C -0.209 174.517 174.700 0.044 0.000 0.964 249 T CA -0.170 61.950 62.100 0.034 0.000 1.085 249 T CB 1.260 70.149 68.868 0.034 0.000 0.921 249 T HN 0.713 nan 8.240 nan 0.000 0.502 250 V N 4.845 124.794 119.914 0.060 0.000 2.347 250 V HA 0.355 4.556 4.120 0.136 0.000 0.280 250 V C 0.973 177.164 176.094 0.161 0.000 1.021 250 V CA -0.894 61.476 62.300 0.117 0.000 0.847 250 V CB 1.210 33.147 31.823 0.190 0.000 0.990 250 V HN 1.124 nan 8.190 nan 0.000 0.444 251 T N 0.694 115.317 114.554 0.115 0.000 2.828 251 T HA 0.195 4.626 4.350 0.136 0.000 0.290 251 T C 1.161 175.948 174.700 0.145 0.000 1.019 251 T CA 0.086 62.254 62.100 0.113 0.000 1.031 251 T CB 1.216 70.128 68.868 0.073 0.000 1.001 251 T HN 0.774 nan 8.240 nan 0.000 0.531 252 E N 0.386 120.675 120.200 0.150 0.000 2.085 252 E HA -0.255 4.177 4.350 0.136 0.000 0.194 252 E C 1.220 177.903 176.600 0.138 0.000 0.994 252 E CA 1.770 58.290 56.400 0.200 0.000 0.801 252 E CB -0.234 29.585 29.700 0.199 0.000 0.743 252 E HN 0.716 nan 8.360 nan 0.000 0.453 253 D N 0.558 121.008 120.400 0.084 0.000 2.178 253 D HA -0.129 4.593 4.640 0.136 0.000 0.202 253 D C 1.442 177.755 176.300 0.023 0.000 0.974 253 D CA 0.982 55.005 54.000 0.039 0.000 0.841 253 D CB -0.277 40.540 40.800 0.030 0.000 0.953 253 D HN 0.252 nan 8.370 nan 0.000 0.478 254 D N 0.132 120.552 120.400 0.034 0.000 2.116 254 D HA -0.139 4.583 4.640 0.136 0.000 0.193 254 D C 2.286 178.586 176.300 -0.000 0.000 0.998 254 D CA 0.664 54.668 54.000 0.006 0.000 0.836 254 D CB -0.324 40.480 40.800 0.006 0.000 0.951 254 D HN 0.263 nan 8.370 nan 0.000 0.449 255 L N 0.191 121.440 121.223 0.044 0.000 2.093 255 L HA -0.094 4.328 4.340 0.136 0.000 0.208 255 L C 2.614 179.478 176.870 -0.011 0.000 1.085 255 L CA 0.496 55.366 54.840 0.049 0.000 0.755 255 L CB -0.318 41.808 42.059 0.112 0.000 0.904 255 L HN 0.023 nan 8.230 nan 0.000 0.435 256 L N -0.377 120.808 121.223 -0.063 0.000 2.093 256 L HA -0.175 4.247 4.340 0.136 0.000 0.208 256 L C 2.902 179.731 176.870 -0.069 0.000 1.085 256 L CA 1.022 55.781 54.840 -0.136 0.000 0.755 256 L CB -0.742 41.219 42.059 -0.163 0.000 0.904 256 L HN 0.243 nan 8.230 nan 0.000 0.435 257 A N 0.227 123.027 122.820 -0.033 0.000 1.877 257 A HA -0.191 4.210 4.320 0.136 0.000 0.216 257 A C 2.549 180.132 177.584 -0.001 0.000 1.186 257 A CA 1.842 53.869 52.037 -0.017 0.000 0.620 257 A CB -0.695 18.300 19.000 -0.009 0.000 0.822 257 A HN 0.398 nan 8.150 nan 0.000 0.443 258 A N -0.187 122.645 122.820 0.020 0.000 1.877 258 A HA 0.170 4.572 4.320 0.136 0.000 0.216 258 A C 2.526 180.135 177.584 0.042 0.000 1.186 258 A CA 2.127 54.212 52.037 0.079 0.000 0.620 258 A CB -1.087 18.027 19.000 0.190 0.000 0.822 258 A HN 1.103 nan 8.150 nan 0.000 0.443 259 A N -0.466 122.354 122.820 -0.001 0.000 1.908 259 A HA 0.078 4.480 4.320 0.136 0.000 0.218 259 A C 2.362 179.912 177.584 -0.057 0.000 1.181 259 A CA 1.921 53.925 52.037 -0.055 0.000 0.627 259 A CB -1.373 17.564 19.000 -0.105 0.000 0.818 259 A HN 0.815 nan 8.150 nan 0.000 0.445 260 G N -0.874 107.898 108.800 -0.048 0.000 2.509 260 G HA2 -0.111 3.931 3.960 0.136 0.000 0.218 260 G HA3 -0.111 3.931 3.960 0.136 0.000 0.218 260 G C 1.210 176.093 174.900 -0.027 0.000 1.124 260 G CA 0.781 45.856 45.100 -0.042 0.000 0.776 260 G HN 0.465 nan 8.290 nan 0.000 0.547 261 E N 0.758 120.949 120.200 -0.015 0.000 2.347 261 E HA -0.046 4.386 4.350 0.136 0.000 0.196 261 E C 0.838 177.428 176.600 -0.016 0.000 1.008 261 E CA -0.040 56.355 56.400 -0.008 0.000 0.852 261 E CB -0.143 29.562 29.700 0.009 0.000 0.783 261 E HN 0.314 nan 8.360 nan 0.000 0.505 262 N N 0.328 119.010 118.700 -0.029 0.000 2.740 262 N HA -0.214 4.607 4.740 0.136 0.000 0.248 262 N C -0.772 174.720 175.510 -0.030 0.000 1.062 262 N CA 0.584 53.613 53.050 -0.036 0.000 0.704 262 N CB -1.468 37.001 38.487 -0.031 0.000 0.968 262 N HN 0.239 nan 8.380 nan 0.000 0.547 263 I N 1.429 121.982 120.570 -0.028 0.000 2.304 263 I HA 0.211 4.462 4.170 0.136 0.000 0.291 263 I C 0.577 176.672 176.117 -0.037 0.000 1.018 263 I CA -0.485 60.801 61.300 -0.024 0.000 1.260 263 I CB 0.805 38.798 38.000 -0.012 0.000 1.390 263 I HN -0.087 nan 8.210 nan 0.000 0.475 264 I N 9.313 129.863 120.570 -0.034 0.000 2.331 264 I HA 0.267 4.519 4.170 0.136 0.000 0.292 264 I C -1.176 174.922 176.117 -0.033 0.000 0.998 264 I CA -2.144 59.134 61.300 -0.038 0.000 1.267 264 I CB 0.882 38.865 38.000 -0.028 0.000 1.386 264 I HN 0.479 nan 8.210 nan 0.000 0.476 265 P HA 0.131 nan 4.420 nan 0.000 0.267 265 P C 0.830 178.087 177.300 -0.071 0.000 1.289 265 P CA 0.235 63.306 63.100 -0.048 0.000 0.866 265 P CB 0.792 32.477 31.700 -0.025 0.000 1.309 266 Q N 0.609 120.364 119.800 -0.074 0.000 2.096 266 Q HA -0.135 4.287 4.340 0.136 0.000 0.208 266 Q C 2.352 178.300 176.000 -0.086 0.000 0.993 266 Q CA 2.407 58.150 55.803 -0.099 0.000 0.862 266 Q CB -0.971 27.708 28.738 -0.098 0.000 0.915 266 Q HN 0.196 nan 8.270 nan 0.000 0.416 267 S N -0.513 115.144 115.700 -0.071 0.000 2.428 267 S HA -0.072 4.480 4.470 0.136 0.000 0.230 267 S C 1.957 176.458 174.600 -0.165 0.000 1.014 267 S CA 0.821 58.977 58.200 -0.074 0.000 0.957 267 S CB -0.109 63.053 63.200 -0.065 0.000 0.784 267 S HN 0.153 nan 8.310 nan 0.000 0.499 268 V N 1.383 121.167 119.914 -0.217 0.000 2.295 268 V HA -0.137 4.065 4.120 0.136 0.000 0.246 268 V C 2.298 178.090 176.094 -0.503 0.000 1.049 268 V CA 1.451 63.494 62.300 -0.428 0.000 1.024 268 V CB -0.776 30.850 31.823 -0.329 0.000 0.648 268 V HN 0.347 nan 8.190 nan 0.000 0.447 269 V N 0.399 120.195 119.914 -0.197 0.000 2.407 269 V HA -0.254 3.948 4.120 0.136 0.000 0.248 269 V C 2.721 178.813 176.094 -0.004 0.000 1.055 269 V CA 1.938 64.219 62.300 -0.032 0.000 1.049 269 V CB -1.200 30.630 31.823 0.011 0.000 0.662 269 V HN 0.555 nan 8.190 nan 0.000 0.455 270 A N 0.165 122.975 122.820 -0.016 0.000 1.883 270 A HA -0.157 4.245 4.320 0.136 0.000 0.217 270 A C 2.456 180.046 177.584 0.011 0.000 1.186 270 A CA 2.228 54.306 52.037 0.069 0.000 0.624 270 A CB -0.854 18.223 19.000 0.128 0.000 0.822 270 A HN 0.577 nan 8.150 nan 0.000 0.444 271 A N -1.005 121.739 122.820 -0.127 0.000 1.902 271 A HA -0.012 4.390 4.320 0.136 0.000 0.217 271 A C 1.902 179.499 177.584 0.021 0.000 1.181 271 A CA 1.712 53.664 52.037 -0.141 0.000 0.623 271 A CB -0.732 18.066 19.000 -0.337 0.000 0.818 271 A HN 0.454 nan 8.150 nan 0.000 0.443 272 F N 0.719 120.680 119.950 0.017 0.000 2.206 272 F HA -0.060 4.524 4.527 0.095 0.000 0.298 272 F C 2.698 178.555 175.800 0.094 0.000 1.090 272 F CA 1.237 59.273 58.000 0.059 0.000 1.323 272 F CB -1.530 37.499 39.000 0.048 0.000 1.028 272 F HN 0.134 nan 8.300 nan 0.000 0.492 273 T N -1.127 113.581 114.554 0.256 0.000 2.684 273 T HA -0.273 4.159 4.350 0.136 0.000 0.267 273 T C 2.031 176.809 174.700 0.131 0.000 1.036 273 T CA 1.858 64.059 62.100 0.168 0.000 1.148 273 T CB -0.639 68.208 68.868 -0.034 0.000 0.863 273 T HN 0.399 nan 8.240 nan 0.000 0.436 274 H N 0.946 120.032 119.070 0.028 0.000 2.319 274 H HA -0.136 4.488 4.556 0.114 0.000 0.299 274 H C 2.185 177.534 175.328 0.034 0.000 1.092 274 H CA 1.989 58.055 56.048 0.030 0.000 1.302 274 H CB -0.327 29.446 29.762 0.019 0.000 1.373 274 H HN 0.229 nan 8.280 nan 0.000 0.497 275 D N 0.272 120.726 120.400 0.090 0.000 2.104 275 D HA -0.117 4.605 4.640 0.136 0.000 0.194 275 D C 2.559 178.767 176.300 -0.154 0.000 0.994 275 D CA 1.254 55.253 54.000 -0.001 0.000 0.830 275 D CB -0.254 40.631 40.800 0.141 0.000 0.959 275 D HN 0.482 nan 8.370 nan 0.000 0.452 276 I N -0.931 119.517 120.570 -0.204 0.000 2.133 276 I HA -0.214 4.038 4.170 0.136 0.000 0.238 276 I C 1.689 177.481 176.117 -0.541 0.000 1.074 276 I CA 0.841 61.834 61.300 -0.512 0.000 1.342 276 I CB -0.213 37.309 38.000 -0.797 0.000 1.053 276 I HN -0.065 nan 8.210 nan 0.000 0.404 277 F N -0.458 119.449 119.950 -0.071 0.000 2.714 277 F HA 0.127 4.745 4.527 0.153 0.000 0.294 277 F C 2.004 177.781 175.800 -0.039 0.000 1.120 277 F CA 0.375 58.362 58.000 -0.020 0.000 1.398 277 F CB -0.021 39.022 39.000 0.072 0.000 1.120 277 F HN -0.060 nan 8.300 nan 0.000 0.589 278 I N -0.283 120.273 120.570 -0.023 0.000 2.729 278 I HA -0.013 4.239 4.170 0.136 0.000 0.256 278 I C 1.742 177.761 176.117 -0.164 0.000 1.115 278 I CA 1.018 62.244 61.300 -0.122 0.000 1.446 278 I CB -0.853 36.962 38.000 -0.308 0.000 1.176 278 I HN 0.018 nan 8.210 nan 0.000 0.446 279 K N 0.673 120.932 120.400 -0.235 0.000 2.367 279 K HA 0.248 4.650 4.320 0.136 0.000 0.194 279 K C 0.903 177.436 176.600 -0.111 0.000 1.027 279 K CA 0.632 56.825 56.287 -0.158 0.000 1.075 279 K CB 0.605 33.014 32.500 -0.151 0.000 0.845 279 K HN 0.395 nan 8.250 nan 0.000 0.529 280 G N 2.457 111.172 108.800 -0.142 0.000 2.198 280 G HA2 -0.317 3.725 3.960 0.136 0.000 0.257 280 G HA3 -0.317 3.725 3.960 0.136 0.000 0.257 280 G C 1.038 175.860 174.900 -0.130 0.000 1.042 280 G CA 0.318 45.334 45.100 -0.140 0.000 0.791 280 G HN 0.468 nan 8.290 nan 0.000 0.502 281 C N -1.773 117.427 119.300 -0.166 0.000 2.419 281 C HA 0.055 4.597 4.460 0.136 0.000 0.281 281 C C 2.281 177.237 174.990 -0.058 0.000 1.336 281 C CA 1.799 60.750 59.018 -0.111 0.000 1.770 281 C CB -0.653 26.990 27.740 -0.162 0.000 1.929 281 C HN 0.656 nan 8.230 nan 0.000 0.509 282 Q N 0.998 120.687 119.800 -0.185 0.000 2.331 282 Q HA 0.039 4.460 4.340 0.136 0.000 0.203 282 Q C 2.233 178.187 176.000 -0.077 0.000 0.944 282 Q CA 1.664 57.419 55.803 -0.081 0.000 0.892 282 Q CB 0.079 28.729 28.738 -0.148 0.000 0.983 282 Q HN 0.862 nan 8.270 nan 0.000 0.482 283 V N -2.004 117.830 119.914 -0.132 0.000 3.477 283 V HA 0.124 4.326 4.120 0.136 0.000 0.297 283 V C 0.824 176.795 176.094 -0.205 0.000 1.433 283 V CA 0.184 62.372 62.300 -0.186 0.000 1.052 283 V CB -0.031 31.690 31.823 -0.170 0.000 0.895 283 V HN 0.255 nan 8.190 nan 0.000 0.438 284 N N 1.676 120.328 118.700 -0.080 0.000 2.313 284 N HA 0.183 5.004 4.740 0.136 0.000 0.207 284 N C -0.193 175.374 175.510 0.095 0.000 1.141 284 N CA -0.203 52.849 53.050 0.003 0.000 0.830 284 N CB -0.306 38.204 38.487 0.037 0.000 1.008 284 N HN 0.736 nan 8.380 nan 0.000 0.481 285 F N -2.979 116.925 119.950 -0.077 0.000 2.599 285 F HA 0.678 5.294 4.527 0.148 0.000 0.311 285 F C -0.023 175.713 175.800 -0.107 0.000 1.076 285 F CA -1.697 56.251 58.000 -0.086 0.000 0.937 285 F CB 0.886 39.827 39.000 -0.099 0.000 1.282 285 F HN -0.156 nan 8.300 nan 0.000 0.460 286 S N 1.487 117.208 115.700 0.034 0.000 2.584 286 S HA 0.495 5.047 4.470 0.136 0.000 0.273 286 S C 0.512 175.112 174.600 -0.000 0.000 1.311 286 S CA -0.617 57.552 58.200 -0.051 0.000 1.034 286 S CB 0.350 63.543 63.200 -0.012 0.000 0.939 286 S HN 0.796 nan 8.310 nan 0.000 0.513 287 I N 0.123 120.631 120.570 -0.104 0.000 3.927 287 I HA 0.444 4.696 4.170 0.136 0.000 0.332 287 I C 1.027 177.128 176.117 -0.026 0.000 1.485 287 I CA 0.033 61.290 61.300 -0.072 0.000 1.131 287 I CB -0.534 37.359 38.000 -0.179 0.000 1.092 287 I HN 0.575 nan 8.210 nan 0.000 0.410 288 D N 1.859 122.245 120.400 -0.024 0.000 2.347 288 D HA 0.258 4.979 4.640 0.136 0.000 0.215 288 D C 1.349 177.647 176.300 -0.003 0.000 0.976 288 D CA 0.709 54.696 54.000 -0.021 0.000 0.884 288 D CB -0.073 40.712 40.800 -0.025 0.000 0.915 288 D HN 0.604 nan 8.370 nan 0.000 0.526 289 G N 0.372 109.181 108.800 0.016 0.000 2.599 289 G HA2 0.399 4.441 3.960 0.136 0.000 0.264 289 G HA3 0.399 4.441 3.960 0.136 0.000 0.264 289 G C -0.989 173.924 174.900 0.023 0.000 1.200 289 G CA -0.055 45.057 45.100 0.021 0.000 0.896 289 G HN 0.134 nan 8.290 nan 0.000 0.536 290 P HA 0.014 nan 4.420 nan 0.000 0.233 290 P C 0.734 178.042 177.300 0.014 0.000 1.167 290 P CA 0.960 64.065 63.100 0.008 0.000 0.770 290 P CB 0.492 32.194 31.700 0.003 0.000 0.837 291 E N -0.409 119.814 120.200 0.039 0.000 2.481 291 E HA 0.085 4.516 4.350 0.136 0.000 0.198 291 E C -0.178 176.474 176.600 0.086 0.000 1.027 291 E CA 0.006 56.438 56.400 0.053 0.000 0.900 291 E CB 0.302 30.050 29.700 0.081 0.000 0.993 291 E HN 0.354 nan 8.360 nan 0.000 0.482 292 D N 1.356 121.820 120.400 0.107 0.000 2.375 292 D HA 0.270 4.992 4.640 0.136 0.000 0.247 292 D C -0.240 176.137 176.300 0.128 0.000 1.061 292 D CA -0.369 53.754 54.000 0.204 0.000 0.834 292 D CB 2.715 43.676 40.800 0.268 0.000 1.247 292 D HN -0.123 nan 8.370 nan 0.000 0.489 293 V N -1.068 118.923 119.914 0.128 0.000 3.074 293 V HA 0.663 4.864 4.120 0.136 0.000 0.314 293 V C -0.435 175.686 176.094 0.045 0.000 1.117 293 V CA -0.826 61.491 62.300 0.028 0.000 1.014 293 V CB 2.927 34.716 31.823 -0.056 0.000 1.057 293 V HN 0.386 nan 8.190 nan 0.000 0.438 294 E N 0.887 121.049 120.200 -0.064 0.000 2.210 294 E HA 0.412 4.843 4.350 0.136 0.000 0.266 294 E C 0.671 177.129 176.600 -0.237 0.000 0.883 294 E CA -0.235 56.094 56.400 -0.119 0.000 0.761 294 E CB 2.268 31.881 29.700 -0.145 0.000 1.156 294 E HN 0.824 nan 8.360 nan 0.000 0.412 295 V N 2.230 121.945 119.914 -0.332 0.000 2.282 295 V HA -0.277 3.925 4.120 0.136 0.000 0.249 295 V C 2.157 178.057 176.094 -0.323 0.000 1.057 295 V CA 2.664 64.722 62.300 -0.404 0.000 1.032 295 V CB -1.956 29.411 31.823 -0.760 0.000 0.645 295 V HN 0.796 nan 8.190 nan 0.000 0.447 296 T N -0.369 113.971 114.554 -0.356 0.000 2.915 296 T HA -0.181 4.251 4.350 0.136 0.000 0.269 296 T C 1.789 176.386 174.700 -0.173 0.000 1.071 296 T CA 2.123 64.072 62.100 -0.252 0.000 1.132 296 T CB -0.984 67.701 68.868 -0.304 0.000 0.878 296 T HN 0.812 nan 8.240 nan 0.000 0.479 297 T N -0.247 114.185 114.554 -0.203 0.000 3.035 297 T HA 0.272 4.704 4.350 0.136 0.000 0.259 297 T C 2.000 176.563 174.700 -0.228 0.000 1.078 297 T CA 0.126 62.123 62.100 -0.171 0.000 1.132 297 T CB -0.593 68.186 68.868 -0.148 0.000 0.900 297 T HN 0.373 nan 8.240 nan 0.000 0.480 298 L N -0.773 120.229 121.223 -0.369 0.000 2.046 298 L HA 0.048 4.470 4.340 0.136 0.000 0.208 298 L C 0.512 176.946 176.870 -0.727 0.000 1.077 298 L CA 1.081 55.516 54.840 -0.674 0.000 0.747 298 L CB -0.269 41.120 42.059 -1.116 0.000 0.896 298 L HN 0.311 nan 8.230 nan 0.000 0.432 299 Y N -0.646 119.639 120.300 -0.024 0.000 2.658 299 Y HA 0.332 4.963 4.550 0.135 0.000 0.362 299 Y C -2.186 173.740 175.900 0.043 0.000 1.017 299 Y CA -3.610 54.519 58.100 0.048 0.000 1.134 299 Y CB -0.458 38.100 38.460 0.163 0.000 1.144 299 Y HN -0.037 nan 8.280 nan 0.000 0.655 300 P HA 0.042 nan 4.420 nan 0.000 0.272 300 P C -0.103 177.255 177.300 0.097 0.000 1.223 300 P CA 0.179 63.317 63.100 0.063 0.000 0.784 300 P CB 0.931 32.642 31.700 0.019 0.000 0.923 301 E N -1.182 119.067 120.200 0.080 0.000 2.476 301 E HA -0.213 4.219 4.350 0.136 0.000 0.251 301 E C -0.346 176.321 176.600 0.113 0.000 1.130 301 E CA 0.686 57.135 56.400 0.081 0.000 0.736 301 E CB -1.307 28.428 29.700 0.058 0.000 1.298 301 E HN 0.463 nan 8.360 nan 0.000 0.400 302 D N 0.374 120.873 120.400 0.166 0.000 2.405 302 D HA 0.153 4.875 4.640 0.136 0.000 0.264 302 D C -0.778 175.702 176.300 0.300 0.000 1.240 302 D CA -0.216 53.918 54.000 0.223 0.000 0.893 302 D CB 0.758 41.739 40.800 0.301 0.000 1.198 302 D HN -0.054 nan 8.370 nan 0.000 0.514 303 S N 1.655 117.487 115.700 0.219 0.000 2.560 303 S HA 0.190 4.741 4.470 0.136 0.000 0.284 303 S C 0.396 175.185 174.600 0.316 0.000 1.327 303 S CA -0.044 58.306 58.200 0.249 0.000 1.055 303 S CB 0.313 63.606 63.200 0.156 0.000 0.868 303 S HN 0.268 nan 8.310 nan 0.000 0.506 304 F N 2.044 122.067 119.950 0.122 0.000 2.399 304 F HA 0.236 4.845 4.527 0.136 0.000 0.342 304 F C 1.415 177.281 175.800 0.109 0.000 1.106 304 F CA -0.583 57.508 58.000 0.153 0.000 1.196 304 F CB 0.667 39.720 39.000 0.087 0.000 1.163 304 F HN 0.375 nan 8.300 nan 0.000 0.547 305 R N 1.486 122.103 120.500 0.195 0.000 2.538 305 R HA 0.073 4.495 4.340 0.136 0.000 0.282 305 R C 0.304 176.699 176.300 0.159 0.000 1.009 305 R CA 0.013 56.192 56.100 0.132 0.000 1.063 305 R CB 0.165 30.507 30.300 0.069 0.000 0.945 305 R HN 0.687 nan 8.270 nan 0.000 0.414 306 T N -1.424 113.192 114.554 0.103 0.000 2.849 306 T HA 0.098 4.530 4.350 0.136 0.000 0.284 306 T C 1.534 176.237 174.700 0.005 0.000 1.004 306 T CA -1.031 61.110 62.100 0.069 0.000 1.021 306 T CB 1.148 70.043 68.868 0.046 0.000 1.013 306 T HN 0.228 nan 8.240 nan 0.000 0.527 307 V N 1.221 121.093 119.914 -0.069 0.000 2.343 307 V HA -0.145 4.056 4.120 0.136 0.000 0.247 307 V C 3.096 178.999 176.094 -0.320 0.000 1.051 307 V CA 2.094 64.221 62.300 -0.289 0.000 1.036 307 V CB -1.201 30.344 31.823 -0.463 0.000 0.654 307 V HN 0.974 nan 8.190 nan 0.000 0.451 308 E N -0.354 119.764 120.200 -0.137 0.000 2.070 308 E HA -0.260 4.172 4.350 0.136 0.000 0.197 308 E C 2.397 179.043 176.600 0.077 0.000 1.004 308 E CA 1.593 58.001 56.400 0.014 0.000 0.805 308 E CB -0.501 29.223 29.700 0.040 0.000 0.744 308 E HN 0.873 nan 8.360 nan 0.000 0.451 309 E N -0.878 119.347 120.200 0.042 0.000 2.051 309 E HA -0.198 4.233 4.350 0.136 0.000 0.192 309 E C 2.299 178.931 176.600 0.053 0.000 0.991 309 E CA 1.163 57.594 56.400 0.053 0.000 0.799 309 E CB -1.025 28.698 29.700 0.039 0.000 0.748 309 E HN 0.699 nan 8.360 nan 0.000 0.449 310 C N 0.244 119.553 119.300 0.015 0.000 2.413 310 C HA -0.104 4.437 4.460 0.136 0.000 0.276 310 C C 2.369 177.373 174.990 0.023 0.000 1.236 310 C CA 0.597 59.593 59.018 -0.036 0.000 1.735 310 C CB -1.406 26.312 27.740 -0.036 0.000 2.031 310 C HN 0.453 nan 8.230 nan 0.000 0.474 311 F N 1.593 121.581 119.950 0.063 0.000 2.216 311 F HA 0.018 4.626 4.527 0.135 0.000 0.300 311 F C 2.496 178.494 175.800 0.330 0.000 1.085 311 F CA 1.212 59.419 58.000 0.344 0.000 1.326 311 F CB -1.763 37.556 39.000 0.532 0.000 1.027 311 F HN 0.299 nan 8.300 nan 0.000 0.497 312 G N 0.427 109.441 108.800 0.357 0.000 2.469 312 G HA2 -0.300 3.741 3.960 0.136 0.000 0.219 312 G HA3 -0.300 3.741 3.960 0.136 0.000 0.219 312 G C 1.496 176.501 174.900 0.174 0.000 1.150 312 G CA 1.101 46.334 45.100 0.220 0.000 0.763 312 G HN 0.536 nan 8.290 nan 0.000 0.561 313 E N -0.966 119.294 120.200 0.101 0.000 2.216 313 E HA -0.060 4.371 4.350 0.136 0.000 0.192 313 E C 1.998 178.689 176.600 0.151 0.000 0.988 313 E CA 0.383 56.827 56.400 0.074 0.000 0.834 313 E CB -0.410 29.295 29.700 0.009 0.000 0.772 313 E HN 0.440 nan 8.360 nan 0.000 0.479 314 Y N 1.260 121.704 120.300 0.240 0.000 2.224 314 Y HA -0.169 4.462 4.550 0.135 0.000 0.289 314 Y C 2.557 178.605 175.900 0.246 0.000 1.146 314 Y CA 0.421 58.647 58.100 0.209 0.000 1.182 314 Y CB -0.766 37.781 38.460 0.144 0.000 0.983 314 Y HN 0.023 nan 8.280 nan 0.000 0.524 315 I N -1.120 119.721 120.570 0.453 0.000 2.179 315 I HA -0.164 4.087 4.170 0.136 0.000 0.242 315 I C 1.187 177.417 176.117 0.188 0.000 1.088 315 I CA 0.481 61.959 61.300 0.296 0.000 1.357 315 I CB -1.045 37.065 38.000 0.184 0.000 1.051 315 I HN -0.033 nan 8.210 nan 0.000 0.409 316 V N 2.134 122.147 119.914 0.164 0.000 2.054 316 V HA 0.410 4.612 4.120 0.136 0.000 0.243 316 V C 0.388 176.559 176.094 0.129 0.000 1.480 316 V CA 0.529 62.901 62.300 0.119 0.000 1.440 316 V CB -1.575 30.303 31.823 0.092 0.000 1.489 316 V HN 0.603 nan 8.190 nan 0.000 0.502 317 K N 0.000 120.480 120.400 0.133 0.000 2.780 317 K HA 0.000 4.402 4.320 0.136 0.000 0.191 317 K CA 0.000 56.360 56.287 0.121 0.000 0.838 317 K CB 0.000 32.596 32.500 0.159 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543