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 1gd1_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.573 177.584 -0.018 0.000 1.274 0 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 1 V N 2.583 122.483 119.914 -0.024 0.000 2.585 1 V HA 0.335 4.488 4.120 0.054 0.000 0.296 1 V C -0.266 175.811 176.094 -0.029 0.000 1.035 1 V CA 0.361 62.645 62.300 -0.026 0.000 1.084 1 V CB 0.399 32.203 31.823 -0.033 0.000 0.953 1 V HN 0.520 nan 8.190 nan 0.000 0.483 2 K N 5.653 126.039 120.400 -0.023 0.000 2.248 2 K HA 0.580 4.933 4.320 0.054 0.000 0.281 2 K C -0.943 175.630 176.600 -0.044 0.000 1.054 2 K CA -0.431 55.845 56.287 -0.017 0.000 0.903 2 K CB 1.722 34.226 32.500 0.007 0.000 1.077 2 K HN 0.525 nan 8.250 nan 0.000 0.474 3 V N 1.824 121.707 119.914 -0.051 0.000 2.628 3 V HA 0.572 4.724 4.120 0.054 0.000 0.306 3 V C 0.293 176.334 176.094 -0.088 0.000 1.045 3 V CA -0.845 61.397 62.300 -0.097 0.000 0.905 3 V CB 2.009 33.783 31.823 -0.081 0.000 0.997 3 V HN 0.932 nan 8.190 nan 0.000 0.436 4 G N 3.409 112.068 108.800 -0.236 0.000 2.452 4 G HA2 0.769 4.761 3.960 0.054 0.000 0.324 4 G HA3 0.769 4.761 3.960 0.054 0.000 0.324 4 G C -1.187 173.555 174.900 -0.262 0.000 1.214 4 G CA -0.558 44.374 45.100 -0.281 0.000 0.947 4 G HN 0.586 nan 8.290 nan 0.000 0.478 5 I N 1.453 122.014 120.570 -0.014 0.000 2.389 5 I HA 0.219 4.421 4.170 0.054 0.000 0.288 5 I C -0.659 175.574 176.117 0.194 0.000 0.999 5 I CA -0.854 60.489 61.300 0.071 0.000 1.129 5 I CB 2.183 40.310 38.000 0.211 0.000 1.288 5 I HN 0.347 nan 8.210 nan 0.000 0.444 6 N N 4.923 123.736 118.700 0.189 0.000 2.501 6 N HA 0.596 5.369 4.740 0.054 0.000 0.245 6 N C -0.292 175.389 175.510 0.285 0.000 0.974 6 N CA 0.080 53.331 53.050 0.336 0.000 0.941 6 N CB 1.182 39.941 38.487 0.454 0.000 1.122 6 N HN 0.840 nan 8.380 nan 0.000 0.507 7 G N 3.053 112.020 108.800 0.278 0.000 2.860 7 G HA2 -0.184 3.808 3.960 0.054 0.000 0.547 7 G HA3 -0.184 3.808 3.960 0.054 0.000 0.547 7 G C -0.843 174.232 174.900 0.292 0.000 1.103 7 G CA -0.794 44.445 45.100 0.232 0.000 1.126 7 G HN 0.480 nan 8.290 nan 0.000 0.490 8 F N 3.677 123.675 119.950 0.080 0.000 2.759 8 F HA 0.543 5.105 4.527 0.058 0.000 0.322 8 F C 1.125 176.954 175.800 0.050 0.000 1.199 8 F CA -0.277 57.756 58.000 0.055 0.000 1.272 8 F CB -0.054 38.963 39.000 0.028 0.000 1.467 8 F HN 0.588 nan 8.300 nan 0.000 0.561 9 G N 1.343 110.158 108.800 0.025 0.000 2.773 9 G HA2 0.149 4.142 3.960 0.054 0.000 0.186 9 G HA3 0.149 4.142 3.960 0.054 0.000 0.186 9 G C 1.095 175.959 174.900 -0.059 0.000 1.411 9 G CA -0.337 44.755 45.100 -0.013 0.000 1.054 9 G HN 0.132 nan 8.290 nan 0.000 0.579 10 R N -0.641 119.859 120.500 0.000 0.000 2.073 10 R HA -0.018 4.354 4.340 0.054 0.000 0.234 10 R C 2.429 178.747 176.300 0.029 0.000 1.134 10 R CA 0.784 56.897 56.100 0.022 0.000 0.952 10 R CB -0.958 29.379 30.300 0.062 0.000 0.850 10 R HN 0.396 nan 8.270 nan 0.000 0.433 11 I N -0.037 120.566 120.570 0.055 0.000 2.286 11 I HA -0.087 4.116 4.170 0.054 0.000 0.245 11 I C 2.393 178.561 176.117 0.085 0.000 1.104 11 I CA 1.437 62.796 61.300 0.098 0.000 1.397 11 I CB -1.780 36.301 38.000 0.134 0.000 1.072 11 I HN 0.198 nan 8.210 nan 0.000 0.417 12 G N 1.190 110.033 108.800 0.072 0.000 2.446 12 G HA2 -0.256 3.736 3.960 0.054 0.000 0.217 12 G HA3 -0.256 3.736 3.960 0.054 0.000 0.217 12 G C 1.876 176.785 174.900 0.014 0.000 1.168 12 G CA 0.486 45.661 45.100 0.126 0.000 0.771 12 G HN 0.336 nan 8.290 nan 0.000 0.551 13 R N 0.113 120.415 120.500 -0.329 0.000 2.115 13 R HA 0.025 4.398 4.340 0.054 0.000 0.226 13 R C 2.324 178.587 176.300 -0.062 0.000 1.100 13 R CA 0.914 56.749 56.100 -0.443 0.000 0.980 13 R CB -0.257 29.655 30.300 -0.646 0.000 0.875 13 R HN 0.290 nan 8.270 nan 0.000 0.445 14 N N 0.487 119.166 118.700 -0.035 0.000 2.188 14 N HA -0.100 4.672 4.740 0.054 0.000 0.184 14 N C 1.888 177.399 175.510 0.001 0.000 1.018 14 N CA 0.994 54.032 53.050 -0.020 0.000 0.858 14 N CB -0.038 38.432 38.487 -0.028 0.000 0.989 14 N HN 0.009 nan 8.380 nan 0.000 0.426 15 V N 1.329 121.273 119.914 0.049 0.000 2.343 15 V HA -0.216 3.936 4.120 0.054 0.000 0.247 15 V C 2.035 178.161 176.094 0.054 0.000 1.051 15 V CA 1.288 63.603 62.300 0.025 0.000 1.036 15 V CB -0.668 31.197 31.823 0.070 0.000 0.654 15 V HN 0.156 nan 8.190 nan 0.000 0.451 16 F N 1.162 121.132 119.950 0.032 0.000 2.069 16 F HA -0.228 4.331 4.527 0.053 0.000 0.298 16 F C 2.630 178.432 175.800 0.003 0.000 1.113 16 F CA 1.955 60.006 58.000 0.085 0.000 1.214 16 F CB -0.262 38.899 39.000 0.268 0.000 0.978 16 F HN -0.036 nan 8.300 nan 0.000 0.474 17 R N 0.128 120.711 120.500 0.139 0.000 2.080 17 R HA -0.192 4.181 4.340 0.054 0.000 0.236 17 R C 2.458 178.680 176.300 -0.131 0.000 1.137 17 R CA 1.450 57.558 56.100 0.013 0.000 0.943 17 R CB -1.060 29.253 30.300 0.022 0.000 0.846 17 R HN 0.424 nan 8.270 nan 0.000 0.431 18 A N 1.169 123.852 122.820 -0.230 0.000 1.908 18 A HA -0.136 4.217 4.320 0.054 0.000 0.218 18 A C 2.363 179.757 177.584 -0.318 0.000 1.181 18 A CA 1.773 53.523 52.037 -0.479 0.000 0.627 18 A CB -0.625 17.831 19.000 -0.907 0.000 0.818 18 A HN 0.433 nan 8.150 nan 0.000 0.445 19 A N -0.369 122.288 122.820 -0.271 0.000 1.969 19 A HA 0.002 4.354 4.320 0.054 0.000 0.218 19 A C 2.090 179.515 177.584 -0.265 0.000 1.169 19 A CA 1.270 53.158 52.037 -0.249 0.000 0.635 19 A CB -0.570 18.283 19.000 -0.246 0.000 0.810 19 A HN 0.476 nan 8.150 nan 0.000 0.445 20 L N -0.501 120.526 121.223 -0.328 0.000 2.129 20 L HA -0.234 4.138 4.340 0.054 0.000 0.212 20 L C 2.153 178.935 176.870 -0.147 0.000 1.087 20 L CA 1.571 56.250 54.840 -0.268 0.000 0.757 20 L CB -0.363 41.553 42.059 -0.238 0.000 0.896 20 L HN 0.398 nan 8.230 nan 0.000 0.434 21 K N -0.966 119.365 120.400 -0.115 0.000 2.361 21 K HA 0.025 4.378 4.320 0.054 0.000 0.196 21 K C 0.667 177.233 176.600 -0.056 0.000 1.039 21 K CA 0.033 56.284 56.287 -0.060 0.000 1.001 21 K CB -0.217 32.274 32.500 -0.016 0.000 0.795 21 K HN 0.173 nan 8.250 nan 0.000 0.495 22 N N 2.507 121.157 118.700 -0.084 0.000 2.414 22 N HA 0.074 4.846 4.740 0.054 0.000 0.256 22 N C -1.832 173.638 175.510 -0.065 0.000 1.029 22 N CA -1.701 51.309 53.050 -0.067 0.000 0.948 22 N CB 1.620 40.062 38.487 -0.076 0.000 1.102 22 N HN -0.109 nan 8.380 nan 0.000 0.496 23 P HA 0.064 nan 4.420 nan 0.000 0.230 23 P C 0.156 177.435 177.300 -0.036 0.000 1.168 23 P CA 0.579 63.656 63.100 -0.039 0.000 0.793 23 P CB 0.740 32.424 31.700 -0.026 0.000 0.851 24 D N 0.582 120.961 120.400 -0.035 0.000 2.224 24 D HA 0.019 4.692 4.640 0.054 0.000 0.205 24 D C 1.129 177.405 176.300 -0.039 0.000 0.965 24 D CA 0.751 54.732 54.000 -0.031 0.000 0.852 24 D CB -0.178 40.607 40.800 -0.025 0.000 0.947 24 D HN 0.365 nan 8.370 nan 0.000 0.494 25 I N -2.303 118.235 120.570 -0.053 0.000 2.646 25 I HA 0.501 4.703 4.170 0.054 0.000 0.299 25 I C -0.834 175.241 176.117 -0.070 0.000 1.036 25 I CA -0.837 60.427 61.300 -0.061 0.000 1.074 25 I CB 2.661 40.619 38.000 -0.070 0.000 1.258 25 I HN -0.353 nan 8.210 nan 0.000 0.430 26 E N 4.489 124.654 120.200 -0.058 0.000 2.244 26 E HA 0.493 4.876 4.350 0.054 0.000 0.260 26 E C -1.679 174.901 176.600 -0.034 0.000 0.884 26 E CA -0.849 55.520 56.400 -0.052 0.000 0.777 26 E CB 2.209 31.892 29.700 -0.028 0.000 1.197 26 E HN 0.649 nan 8.360 nan 0.000 0.416 27 V N 5.564 125.458 119.914 -0.033 0.000 2.408 27 V HA 0.055 4.208 4.120 0.054 0.000 0.267 27 V C 1.169 177.314 176.094 0.085 0.000 1.047 27 V CA -0.095 62.229 62.300 0.040 0.000 0.937 27 V CB 0.899 32.790 31.823 0.114 0.000 0.999 27 V HN 0.695 nan 8.190 nan 0.000 0.472 28 V N 2.082 122.042 119.914 0.076 0.000 3.431 28 V HA 0.754 4.906 4.120 0.054 0.000 0.253 28 V C 0.633 176.784 176.094 0.096 0.000 1.184 28 V CA 0.798 63.147 62.300 0.082 0.000 1.104 28 V CB 0.179 32.044 31.823 0.069 0.000 0.799 28 V HN 0.898 nan 8.190 nan 0.000 0.462 29 A N 0.147 123.038 122.820 0.118 0.000 2.612 29 A HA 0.842 5.194 4.320 0.054 0.000 0.293 29 A C -0.943 176.703 177.584 0.104 0.000 1.075 29 A CA 0.055 52.164 52.037 0.120 0.000 0.680 29 A CB 1.919 21.063 19.000 0.240 0.000 1.279 29 A HN 1.501 nan 8.150 nan 0.000 0.411 30 V N -0.837 119.074 119.914 -0.006 0.000 3.078 30 V HA 0.943 5.096 4.120 0.054 0.000 0.311 30 V C -1.021 175.073 176.094 0.000 0.000 1.138 30 V CA -0.843 61.402 62.300 -0.092 0.000 1.007 30 V CB 1.976 33.400 31.823 -0.666 0.000 1.045 30 V HN 1.193 nan 8.190 nan 0.000 0.432 31 N N 1.477 120.235 118.700 0.097 0.000 2.225 31 N HA 0.663 5.436 4.740 0.054 0.000 0.298 31 N C -1.190 174.402 175.510 0.137 0.000 1.076 31 N CA -0.312 52.800 53.050 0.104 0.000 0.792 31 N CB 2.507 41.100 38.487 0.177 0.000 1.498 31 N HN 1.100 nan 8.380 nan 0.000 0.474 32 D N 1.562 122.027 120.400 0.108 0.000 3.236 32 D HA 0.345 5.017 4.640 0.054 0.000 0.325 32 D C -0.652 175.706 176.300 0.098 0.000 1.352 32 D CA -0.249 53.832 54.000 0.135 0.000 0.979 32 D CB 0.777 41.679 40.800 0.169 0.000 1.410 32 D HN 0.444 nan 8.370 nan 0.000 0.588 33 L N 0.860 122.136 121.223 0.089 0.000 3.168 33 L HA 0.291 4.664 4.340 0.054 0.000 0.277 33 L C 0.511 177.413 176.870 0.053 0.000 1.245 33 L CA 0.042 54.921 54.840 0.065 0.000 1.035 33 L CB 1.206 43.303 42.059 0.064 0.000 1.399 33 L HN 0.172 nan 8.230 nan 0.000 0.580 37 A N 0.824 123.656 122.820 0.020 0.000 1.940 37 A HA -0.213 4.139 4.320 0.054 0.000 0.219 37 A C 1.680 179.289 177.584 0.042 0.000 1.176 37 A CA 2.293 54.341 52.037 0.018 0.000 0.631 37 A CB -1.134 17.868 19.000 0.004 0.000 0.814 37 A HN 0.629 nan 8.150 nan 0.000 0.446 38 N N -0.338 118.387 118.700 0.042 0.000 2.084 38 N HA -0.106 4.667 4.740 0.054 0.000 0.190 38 N C 1.673 177.235 175.510 0.087 0.000 1.030 38 N CA 2.036 55.120 53.050 0.057 0.000 0.849 38 N CB -0.611 37.899 38.487 0.038 0.000 1.012 38 N HN 0.446 nan 8.380 nan 0.000 0.423 39 T N 1.222 115.820 114.554 0.074 0.000 2.684 39 T HA -0.060 4.323 4.350 0.054 0.000 0.267 39 T C 1.911 176.699 174.700 0.147 0.000 1.036 39 T CA 0.890 63.050 62.100 0.100 0.000 1.148 39 T CB -0.443 68.469 68.868 0.072 0.000 0.863 39 T HN 0.127 nan 8.240 nan 0.000 0.436 40 L N 0.758 122.063 121.223 0.136 0.000 2.083 40 L HA -0.089 4.284 4.340 0.054 0.000 0.209 40 L C 3.102 180.069 176.870 0.161 0.000 1.083 40 L CA 1.187 56.139 54.840 0.187 0.000 0.752 40 L CB -0.800 41.383 42.059 0.206 0.000 0.899 40 L HN 0.259 nan 8.230 nan 0.000 0.433 41 A N -0.317 122.575 122.820 0.120 0.000 1.877 41 A HA -0.303 4.049 4.320 0.054 0.000 0.216 41 A C 2.128 179.776 177.584 0.107 0.000 1.186 41 A CA 2.042 54.131 52.037 0.086 0.000 0.620 41 A CB -0.871 18.175 19.000 0.076 0.000 0.822 41 A HN 0.514 nan 8.150 nan 0.000 0.443 42 H N -0.251 118.864 119.070 0.075 0.000 2.353 42 H HA 0.016 4.604 4.556 0.053 0.000 0.300 42 H C 1.745 177.150 175.328 0.129 0.000 1.090 42 H CA 1.870 57.999 56.048 0.135 0.000 1.327 42 H CB -0.218 29.631 29.762 0.146 0.000 1.383 42 H HN 0.360 nan 8.280 nan 0.000 0.508 43 L N -0.504 120.805 121.223 0.144 0.000 2.131 43 L HA -0.129 4.243 4.340 0.054 0.000 0.210 43 L C 2.251 179.094 176.870 -0.046 0.000 1.092 43 L CA 0.644 55.516 54.840 0.052 0.000 0.759 43 L CB -0.258 41.839 42.059 0.064 0.000 0.903 43 L HN 0.318 nan 8.230 nan 0.000 0.435 44 L N -0.412 120.776 121.223 -0.058 0.000 2.131 44 L HA -0.117 4.255 4.340 0.054 0.000 0.206 44 L C 2.456 179.250 176.870 -0.126 0.000 1.087 44 L CA 1.654 56.433 54.840 -0.102 0.000 0.767 44 L CB -0.390 41.632 42.059 -0.062 0.000 0.917 44 L HN 0.055 nan 8.230 nan 0.000 0.441 45 K N -1.160 119.113 120.400 -0.211 0.000 2.025 45 K HA -0.080 4.272 4.320 0.054 0.000 0.207 45 K C -0.286 175.966 176.600 -0.579 0.000 1.049 45 K CA 1.101 57.116 56.287 -0.454 0.000 0.933 45 K CB -0.124 31.929 32.500 -0.745 0.000 0.714 45 K HN 0.152 nan 8.250 nan 0.000 0.438 46 Y N 0.813 121.009 120.300 -0.175 0.000 2.356 46 Y HA 0.235 4.817 4.550 0.053 0.000 0.334 46 Y C -0.452 175.387 175.900 -0.102 0.000 0.958 46 Y CA -1.384 56.620 58.100 -0.161 0.000 1.196 46 Y CB 1.166 39.455 38.460 -0.286 0.000 1.137 46 Y HN -0.061 nan 8.280 nan 0.000 0.485 47 D N 1.316 121.767 120.400 0.085 0.000 2.391 47 D HA 0.214 4.887 4.640 0.054 0.000 0.245 47 D C 0.303 176.635 176.300 0.053 0.000 1.069 47 D CA -0.149 53.892 54.000 0.067 0.000 0.831 47 D CB 2.030 42.881 40.800 0.086 0.000 1.204 47 D HN 0.519 nan 8.370 nan 0.000 0.503 48 S N 1.874 117.595 115.700 0.035 0.000 2.400 48 S HA -0.105 4.397 4.470 0.054 0.000 0.232 48 S C 1.851 176.423 174.600 -0.047 0.000 1.025 48 S CA 0.797 59.003 58.200 0.010 0.000 0.993 48 S CB 0.261 63.475 63.200 0.023 0.000 0.808 48 S HN 0.490 nan 8.310 nan 0.000 0.478 49 V N 0.398 120.244 119.914 -0.113 0.000 2.492 49 V HA 0.031 4.184 4.120 0.054 0.000 0.241 49 V C 1.456 177.290 176.094 -0.434 0.000 1.041 49 V CA 0.956 63.063 62.300 -0.321 0.000 1.057 49 V CB -0.410 31.121 31.823 -0.487 0.000 0.711 49 V HN 0.520 nan 8.190 nan 0.000 0.468 50 H N 0.092 119.167 119.070 0.008 0.000 2.549 50 H HA 0.452 5.045 4.556 0.061 0.000 0.279 50 H C 1.226 176.560 175.328 0.010 0.000 1.018 50 H CA 0.816 56.869 56.048 0.008 0.000 1.175 50 H CB 0.381 30.152 29.762 0.016 0.000 1.485 50 H HN 0.480 nan 8.280 nan 0.000 0.543 51 G N 1.739 110.582 108.800 0.072 0.000 2.782 51 G HA2 -0.280 3.713 3.960 0.054 0.000 0.228 51 G HA3 -0.280 3.713 3.960 0.054 0.000 0.228 51 G C -0.553 174.387 174.900 0.066 0.000 1.372 51 G CA -0.877 44.263 45.100 0.066 0.000 0.862 51 G HN 0.330 nan 8.290 nan 0.000 0.547 52 R N -0.774 119.757 120.500 0.051 0.000 2.489 52 R HA 0.409 4.781 4.340 0.054 0.000 0.287 52 R C 0.738 177.019 176.300 -0.032 0.000 1.053 52 R CA -0.486 55.606 56.100 -0.014 0.000 1.036 52 R CB 0.525 30.826 30.300 0.002 0.000 0.966 52 R HN 0.652 nan 8.270 nan 0.000 0.432 53 L N 2.714 123.889 121.223 -0.080 0.000 2.462 53 L HA 0.032 4.404 4.340 0.054 0.000 0.272 53 L C -0.208 176.643 176.870 -0.032 0.000 1.166 53 L CA 0.341 55.160 54.840 -0.035 0.000 0.880 53 L CB 0.478 42.518 42.059 -0.032 0.000 1.142 53 L HN 0.531 nan 8.230 nan 0.000 0.473 54 D N 4.878 125.277 120.400 -0.002 0.000 2.517 54 D HA 0.583 5.255 4.640 0.054 0.000 0.220 54 D C -0.701 175.604 176.300 0.009 0.000 1.158 54 D CA 0.501 54.501 54.000 0.000 0.000 0.992 54 D CB -0.035 40.769 40.800 0.007 0.000 1.058 54 D HN 0.790 nan 8.370 nan 0.000 0.516 55 A N 2.568 125.392 122.820 0.007 0.000 2.597 55 A HA 0.448 4.801 4.320 0.054 0.000 0.292 55 A C -1.001 176.592 177.584 0.016 0.000 1.057 55 A CA -0.879 51.172 52.037 0.025 0.000 0.674 55 A CB 1.090 20.126 19.000 0.060 0.000 1.278 55 A HN 0.166 nan 8.150 nan 0.000 0.416 56 E N 0.830 121.045 120.200 0.024 0.000 2.180 56 E HA 0.456 4.839 4.350 0.054 0.000 0.283 56 E C -0.891 175.727 176.600 0.029 0.000 1.061 56 E CA 0.016 56.428 56.400 0.020 0.000 0.861 56 E CB 1.360 31.073 29.700 0.023 0.000 1.056 56 E HN 0.410 nan 8.360 nan 0.000 0.407 57 V N 3.013 122.935 119.914 0.014 0.000 2.487 57 V HA 0.488 4.640 4.120 0.054 0.000 0.298 57 V C 0.030 176.136 176.094 0.020 0.000 1.028 57 V CA -0.529 61.782 62.300 0.019 0.000 0.860 57 V CB 1.694 33.513 31.823 -0.006 0.000 0.991 57 V HN 0.773 nan 8.190 nan 0.000 0.427 58 S N 3.274 118.991 115.700 0.028 0.000 2.705 58 S HA 0.820 5.322 4.470 0.054 0.000 0.280 58 S C -1.161 173.456 174.600 0.029 0.000 1.174 58 S CA -0.887 57.332 58.200 0.031 0.000 0.823 58 S CB 2.037 65.255 63.200 0.030 0.000 1.162 58 S HN 0.361 nan 8.310 nan 0.000 0.487 59 V N 2.063 121.995 119.914 0.029 0.000 2.448 59 V HA 0.579 4.732 4.120 0.054 0.000 0.295 59 V C -0.817 175.289 176.094 0.020 0.000 1.025 59 V CA -0.617 61.697 62.300 0.023 0.000 0.859 59 V CB 1.512 33.352 31.823 0.028 0.000 0.988 59 V HN 0.902 nan 8.190 nan 0.000 0.431 60 N N 3.446 122.155 118.700 0.015 0.000 2.696 60 N HA 0.418 5.191 4.740 0.054 0.000 0.246 60 N C 0.699 176.214 175.510 0.008 0.000 1.057 60 N CA 0.935 53.993 53.050 0.013 0.000 0.867 60 N CB 1.586 40.081 38.487 0.014 0.000 1.141 60 N HN 0.934 nan 8.380 nan 0.000 0.517 61 G N 3.721 112.526 108.800 0.008 0.000 3.729 61 G HA2 -0.376 3.617 3.960 0.054 0.000 0.327 61 G HA3 -0.376 3.617 3.960 0.054 0.000 0.327 61 G C 0.612 175.514 174.900 0.004 0.000 1.293 61 G CA 0.410 45.513 45.100 0.006 0.000 1.011 61 G HN 0.572 nan 8.290 nan 0.000 0.673 62 N N 2.158 120.858 118.700 -0.001 0.000 2.177 62 N HA 0.127 4.900 4.740 0.054 0.000 0.218 62 N C 0.085 175.589 175.510 -0.010 0.000 1.182 62 N CA 0.188 53.235 53.050 -0.005 0.000 0.882 62 N CB 0.138 38.619 38.487 -0.009 0.000 1.052 62 N HN 0.697 nan 8.380 nan 0.000 0.519 63 N N -0.155 118.541 118.700 -0.007 0.000 2.362 63 N HA 0.399 5.172 4.740 0.054 0.000 0.299 63 N C -0.904 174.600 175.510 -0.009 0.000 1.170 63 N CA -0.608 52.434 53.050 -0.013 0.000 0.825 63 N CB 2.243 40.727 38.487 -0.005 0.000 1.299 63 N HN -0.076 nan 8.380 nan 0.000 0.502 64 L N 1.638 122.848 121.223 -0.023 0.000 2.334 64 L HA 0.450 4.822 4.340 0.054 0.000 0.277 64 L C -0.649 176.229 176.870 0.013 0.000 1.075 64 L CA -0.745 54.085 54.840 -0.017 0.000 0.804 64 L CB 1.317 43.336 42.059 -0.067 0.000 1.174 64 L HN 0.219 nan 8.230 nan 0.000 0.438 65 V N 4.184 124.114 119.914 0.028 0.000 2.378 65 V HA 0.345 4.497 4.120 0.054 0.000 0.288 65 V C -0.149 175.984 176.094 0.066 0.000 1.016 65 V CA -0.583 61.744 62.300 0.045 0.000 0.840 65 V CB 1.958 33.802 31.823 0.034 0.000 0.994 65 V HN 0.410 nan 8.190 nan 0.000 0.431 66 V N 5.137 125.112 119.914 0.102 0.000 2.349 66 V HA 0.451 4.604 4.120 0.054 0.000 0.284 66 V C 0.233 176.385 176.094 0.096 0.000 1.014 66 V CA -0.749 61.634 62.300 0.138 0.000 0.826 66 V CB 1.156 33.155 31.823 0.292 0.000 1.009 66 V HN 0.981 nan 8.190 nan 0.000 0.431 67 N N 4.459 123.198 118.700 0.065 0.000 2.725 67 N HA -0.218 4.554 4.740 0.054 0.000 0.251 67 N C 1.232 176.764 175.510 0.036 0.000 1.031 67 N CA 1.619 54.695 53.050 0.042 0.000 0.720 67 N CB -1.031 37.477 38.487 0.035 0.000 0.930 67 N HN 1.431 nan 8.380 nan 0.000 0.543 68 G N -1.682 107.140 108.800 0.036 0.000 2.284 68 G HA2 -0.356 3.636 3.960 0.054 0.000 0.247 68 G HA3 -0.356 3.636 3.960 0.054 0.000 0.247 68 G C -0.045 174.876 174.900 0.035 0.000 1.012 68 G CA 0.685 45.803 45.100 0.030 0.000 0.618 68 G HN 0.383 nan 8.290 nan 0.000 0.521 69 K N 1.573 122.001 120.400 0.046 0.000 2.258 69 K HA 0.462 4.815 4.320 0.054 0.000 0.284 69 K C 0.027 176.664 176.600 0.062 0.000 1.051 69 K CA -0.422 55.897 56.287 0.052 0.000 0.923 69 K CB 1.822 34.358 32.500 0.061 0.000 1.046 69 K HN 0.561 nan 8.250 nan 0.000 0.474 70 E N 3.173 123.401 120.200 0.047 0.000 2.259 70 E HA 0.201 4.584 4.350 0.054 0.000 0.281 70 E C -0.603 176.026 176.600 0.049 0.000 1.027 70 E CA -0.551 55.873 56.400 0.041 0.000 0.838 70 E CB 0.629 30.345 29.700 0.027 0.000 1.066 70 E HN 0.305 nan 8.360 nan 0.000 0.401 71 I N 5.902 126.496 120.570 0.041 0.000 2.382 71 I HA 0.269 4.472 4.170 0.054 0.000 0.286 71 I C 0.055 176.166 176.117 -0.010 0.000 1.002 71 I CA -0.729 60.590 61.300 0.032 0.000 1.135 71 I CB 0.892 38.906 38.000 0.024 0.000 1.288 71 I HN 0.567 nan 8.210 nan 0.000 0.448 72 I N 6.034 126.606 120.570 0.003 0.000 2.598 72 I HA 0.048 4.251 4.170 0.054 0.000 0.284 72 I C 0.219 176.310 176.117 -0.042 0.000 1.140 72 I CA 0.064 61.358 61.300 -0.010 0.000 1.420 72 I CB 0.731 38.739 38.000 0.012 0.000 1.387 72 I HN 0.208 nan 8.210 nan 0.000 0.553 73 V N 7.841 127.723 119.914 -0.054 0.000 2.370 73 V HA 0.297 4.449 4.120 0.054 0.000 0.279 73 V C 0.237 176.299 176.094 -0.054 0.000 1.029 73 V CA -0.633 61.623 62.300 -0.074 0.000 0.870 73 V CB 1.151 32.932 31.823 -0.071 0.000 0.984 73 V HN 0.668 nan 8.190 nan 0.000 0.451 74 K N 2.972 123.338 120.400 -0.056 0.000 2.245 74 K HA 0.890 5.243 4.320 0.054 0.000 0.234 74 K C -0.115 176.468 176.600 -0.029 0.000 1.021 74 K CA -0.570 55.679 56.287 -0.063 0.000 0.898 74 K CB 1.879 34.307 32.500 -0.119 0.000 1.163 74 K HN 0.659 nan 8.250 nan 0.000 0.459 75 A N 1.692 124.497 122.820 -0.025 0.000 3.339 75 A HA 0.151 4.503 4.320 0.054 0.000 0.219 75 A C -1.139 176.448 177.584 0.004 0.000 0.974 75 A CA -0.519 51.520 52.037 0.005 0.000 1.050 75 A CB 0.313 19.317 19.000 0.006 0.000 1.271 75 A HN 0.460 nan 8.150 nan 0.000 0.565 76 E N 0.539 120.737 120.200 -0.003 0.000 2.092 76 E HA 0.240 4.623 4.350 0.054 0.000 0.271 76 E C 0.765 177.391 176.600 0.045 0.000 0.919 76 E CA -0.504 55.891 56.400 -0.008 0.000 0.760 76 E CB 1.543 31.202 29.700 -0.068 0.000 1.106 76 E HN 0.555 nan 8.360 nan 0.000 0.408 77 R N 1.958 122.493 120.500 0.059 0.000 2.152 77 R HA -0.085 4.288 4.340 0.054 0.000 0.232 77 R C 0.256 176.633 176.300 0.129 0.000 1.117 77 R CA 1.023 57.190 56.100 0.111 0.000 0.981 77 R CB 0.382 30.730 30.300 0.080 0.000 0.870 77 R HN 0.376 nan 8.270 nan 0.000 0.451 78 D N -0.603 119.814 120.400 0.028 0.000 2.349 78 D HA 0.117 4.789 4.640 0.054 0.000 0.232 78 D C -1.884 174.330 176.300 -0.143 0.000 1.071 78 D CA -2.199 51.766 54.000 -0.060 0.000 0.832 78 D CB 1.935 42.700 40.800 -0.057 0.000 1.086 78 D HN -0.019 nan 8.370 nan 0.000 0.504 79 P HA -0.149 nan 4.420 nan 0.000 0.217 79 P C 1.121 178.261 177.300 -0.266 0.000 1.148 79 P CA 0.831 63.725 63.100 -0.344 0.000 0.828 79 P CB 0.463 31.713 31.700 -0.751 0.000 0.783 80 E N -0.034 120.028 120.200 -0.229 0.000 2.171 80 E HA -0.195 4.187 4.350 0.054 0.000 0.197 80 E C 1.055 177.576 176.600 -0.131 0.000 0.997 80 E CA 1.109 57.417 56.400 -0.153 0.000 0.810 80 E CB -0.493 29.134 29.700 -0.123 0.000 0.738 80 E HN 0.397 nan 8.360 nan 0.000 0.467 81 N N -0.419 118.195 118.700 -0.144 0.000 2.370 81 N HA 0.058 4.831 4.740 0.054 0.000 0.198 81 N C 0.929 176.307 175.510 -0.221 0.000 1.156 81 N CA -0.263 52.699 53.050 -0.146 0.000 0.839 81 N CB 0.328 38.747 38.487 -0.114 0.000 0.989 81 N HN 0.131 nan 8.380 nan 0.000 0.468 82 L N 0.470 121.496 121.223 -0.327 0.000 2.418 82 L HA 0.181 4.553 4.340 0.054 0.000 0.218 82 L C 0.962 177.449 176.870 -0.639 0.000 1.125 82 L CA -0.184 54.282 54.840 -0.625 0.000 0.835 82 L CB -0.193 41.263 42.059 -1.005 0.000 0.953 82 L HN 0.097 nan 8.230 nan 0.000 0.454 83 A N -0.501 122.102 122.820 -0.361 0.000 2.511 83 A HA -0.242 4.111 4.320 0.054 0.000 0.297 83 A C 0.862 178.368 177.584 -0.131 0.000 1.476 83 A CA 0.911 52.835 52.037 -0.188 0.000 0.757 83 A CB -2.269 16.645 19.000 -0.144 0.000 1.072 83 A HN 0.646 nan 8.150 nan 0.000 0.413 84 W N -0.522 120.798 121.300 0.033 0.000 2.338 84 W HA -0.024 4.668 4.660 0.053 0.000 0.304 84 W C 2.304 178.835 176.519 0.019 0.000 1.212 84 W CA 1.302 58.667 57.345 0.033 0.000 1.264 84 W CB -0.508 28.983 29.460 0.052 0.000 1.142 84 W HN 0.698 nan 8.180 nan 0.000 0.512 85 G N 0.449 109.387 108.800 0.230 0.000 2.469 85 G HA2 -0.290 3.703 3.960 0.054 0.000 0.219 85 G HA3 -0.290 3.703 3.960 0.054 0.000 0.219 85 G C 1.255 176.208 174.900 0.088 0.000 1.150 85 G CA 1.249 46.429 45.100 0.134 0.000 0.763 85 G HN 0.313 nan 8.290 nan 0.000 0.561 86 E N 0.232 120.469 120.200 0.061 0.000 2.160 86 E HA -0.117 4.265 4.350 0.054 0.000 0.195 86 E C 2.315 178.942 176.600 0.045 0.000 0.991 86 E CA 1.106 57.526 56.400 0.034 0.000 0.810 86 E CB -0.179 29.523 29.700 0.004 0.000 0.742 86 E HN 0.784 nan 8.360 nan 0.000 0.466 87 I N -3.946 116.670 120.570 0.076 0.000 3.928 87 I HA 0.366 4.569 4.170 0.054 0.000 0.335 87 I C 1.103 177.276 176.117 0.094 0.000 1.325 87 I CA 0.402 61.752 61.300 0.082 0.000 1.107 87 I CB 0.303 38.358 38.000 0.092 0.000 1.014 87 I HN 0.066 nan 8.210 nan 0.000 0.400 88 G N 1.843 110.699 108.800 0.094 0.000 2.148 88 G HA2 -0.237 3.756 3.960 0.054 0.000 0.254 88 G HA3 -0.237 3.756 3.960 0.054 0.000 0.254 88 G C 0.230 175.177 174.900 0.079 0.000 0.981 88 G CA 0.220 45.365 45.100 0.075 0.000 0.670 88 G HN 0.311 nan 8.290 nan 0.000 0.528 89 V N 1.237 121.226 119.914 0.126 0.000 2.485 89 V HA 0.148 4.300 4.120 0.054 0.000 0.287 89 V C 1.321 177.420 176.094 0.009 0.000 1.022 89 V CA 0.814 63.154 62.300 0.067 0.000 1.067 89 V CB 1.178 33.085 31.823 0.140 0.000 0.967 89 V HN 0.330 nan 8.190 nan 0.000 0.479 90 D N 3.700 124.081 120.400 -0.033 0.000 2.197 90 D HA 0.194 4.867 4.640 0.054 0.000 0.212 90 D C 0.513 176.764 176.300 -0.082 0.000 0.963 90 D CA 1.103 55.081 54.000 -0.035 0.000 0.864 90 D CB 0.511 41.298 40.800 -0.022 0.000 1.009 90 D HN 0.435 nan 8.370 nan 0.000 0.479 91 I N 1.304 121.796 120.570 -0.130 0.000 2.433 91 I HA 0.229 4.432 4.170 0.054 0.000 0.292 91 I C -0.580 175.347 176.117 -0.318 0.000 1.001 91 I CA -0.781 60.414 61.300 -0.173 0.000 1.119 91 I CB 2.802 40.731 38.000 -0.117 0.000 1.289 91 I HN -0.370 nan 8.210 nan 0.000 0.438 92 V N 6.707 126.373 119.914 -0.413 0.000 2.459 92 V HA 0.327 4.480 4.120 0.054 0.000 0.295 92 V C -0.034 175.843 176.094 -0.361 0.000 1.029 92 V CA -0.732 61.193 62.300 -0.626 0.000 0.874 92 V CB 2.113 33.317 31.823 -1.033 0.000 0.985 92 V HN 0.388 nan 8.190 nan 0.000 0.438 93 V N 3.891 123.632 119.914 -0.289 0.000 2.348 93 V HA 0.318 4.471 4.120 0.054 0.000 0.270 93 V C 0.133 176.182 176.094 -0.076 0.000 1.037 93 V CA -0.468 61.763 62.300 -0.116 0.000 0.872 93 V CB 1.383 33.184 31.823 -0.036 0.000 1.002 93 V HN 0.909 nan 8.190 nan 0.000 0.464 94 E N 4.227 124.418 120.200 -0.015 0.000 2.001 94 E HA 0.266 4.649 4.350 0.054 0.000 0.279 94 E C 0.472 177.160 176.600 0.146 0.000 1.045 94 E CA -0.214 56.250 56.400 0.107 0.000 0.833 94 E CB 0.710 30.533 29.700 0.205 0.000 1.077 94 E HN 0.656 nan 8.360 nan 0.000 0.397 95 S N 1.430 117.222 115.700 0.153 0.000 2.751 95 S HA 0.061 4.563 4.470 0.054 0.000 0.247 95 S C 0.914 175.579 174.600 0.107 0.000 1.103 95 S CA 0.017 58.295 58.200 0.130 0.000 1.090 95 S CB -0.128 63.155 63.200 0.140 0.000 0.928 95 S HN 0.417 nan 8.310 nan 0.000 0.502 96 T N -2.610 111.995 114.554 0.086 0.000 3.054 96 T HA 0.429 4.811 4.350 0.054 0.000 0.259 96 T C 1.806 176.459 174.700 -0.078 0.000 1.092 96 T CA 0.853 62.955 62.100 0.004 0.000 1.121 96 T CB -0.457 68.364 68.868 -0.078 0.000 0.912 96 T HN 1.325 nan 8.240 nan 0.000 0.489 97 G N 1.872 110.624 108.800 -0.080 0.000 2.176 97 G HA2 -0.266 3.726 3.960 0.054 0.000 0.253 97 G HA3 -0.266 3.726 3.960 0.054 0.000 0.253 97 G C 1.141 175.941 174.900 -0.168 0.000 0.979 97 G CA 0.260 45.310 45.100 -0.084 0.000 0.641 97 G HN 0.513 nan 8.290 nan 0.000 0.530 98 R N -0.737 119.536 120.500 -0.378 0.000 2.254 98 R HA 0.283 4.655 4.340 0.054 0.000 0.193 98 R C 0.404 176.406 176.300 -0.498 0.000 0.929 98 R CA 0.469 56.226 56.100 -0.571 0.000 1.038 98 R CB 0.079 29.770 30.300 -1.015 0.000 1.009 98 R HN 0.422 nan 8.270 nan 0.000 0.512 99 F N 1.298 121.296 119.950 0.080 0.000 2.798 99 F HA 0.227 4.788 4.527 0.056 0.000 0.333 99 F C 1.312 177.164 175.800 0.086 0.000 1.324 99 F CA -0.821 57.229 58.000 0.084 0.000 1.183 99 F CB 0.344 39.415 39.000 0.118 0.000 1.132 99 F HN -0.129 nan 8.300 nan 0.000 0.521 100 T N -3.288 111.373 114.554 0.178 0.000 3.065 100 T HA 0.131 4.513 4.350 0.054 0.000 0.252 100 T C 0.745 175.517 174.700 0.120 0.000 1.099 100 T CA 0.091 62.269 62.100 0.131 0.000 1.063 100 T CB -0.037 68.875 68.868 0.074 0.000 0.948 100 T HN 0.088 nan 8.240 nan 0.000 0.506 101 K N 1.640 122.117 120.400 0.129 0.000 2.205 101 K HA 0.344 4.697 4.320 0.054 0.000 0.279 101 K C 1.391 178.056 176.600 0.109 0.000 1.027 101 K CA -0.790 55.558 56.287 0.101 0.000 0.932 101 K CB 1.080 33.634 32.500 0.089 0.000 1.032 101 K HN -0.089 nan 8.250 nan 0.000 0.466 102 R N 3.245 123.798 120.500 0.088 0.000 2.140 102 R HA -0.284 4.088 4.340 0.054 0.000 0.250 102 R C 1.098 177.441 176.300 0.073 0.000 1.150 102 R CA 2.609 58.759 56.100 0.085 0.000 0.966 102 R CB -0.076 30.268 30.300 0.073 0.000 0.869 102 R HN 0.852 nan 8.270 nan 0.000 0.445 103 E N -0.213 120.022 120.200 0.059 0.000 2.160 103 E HA -0.168 4.214 4.350 0.054 0.000 0.195 103 E C 1.366 177.974 176.600 0.012 0.000 0.991 103 E CA 1.565 57.986 56.400 0.036 0.000 0.810 103 E CB -0.161 29.559 29.700 0.033 0.000 0.742 103 E HN 0.413 nan 8.360 nan 0.000 0.466 104 D N 0.691 121.115 120.400 0.040 0.000 2.201 104 D HA 0.063 4.735 4.640 0.054 0.000 0.209 104 D C 2.027 178.283 176.300 -0.073 0.000 0.961 104 D CA 1.223 55.207 54.000 -0.026 0.000 0.861 104 D CB -0.072 40.831 40.800 0.172 0.000 0.997 104 D HN 0.286 nan 8.370 nan 0.000 0.486 105 A N 1.293 124.163 122.820 0.084 0.000 1.969 105 A HA 0.041 4.394 4.320 0.054 0.000 0.218 105 A C 2.259 179.921 177.584 0.131 0.000 1.169 105 A CA 1.638 53.776 52.037 0.168 0.000 0.635 105 A CB -0.422 18.707 19.000 0.215 0.000 0.810 105 A HN 0.204 nan 8.150 nan 0.000 0.445 106 A N 0.311 123.174 122.820 0.070 0.000 2.019 106 A HA -0.129 4.224 4.320 0.054 0.000 0.219 106 A C 1.979 179.572 177.584 0.015 0.000 1.164 106 A CA 1.513 53.588 52.037 0.063 0.000 0.644 106 A CB -0.365 18.666 19.000 0.052 0.000 0.805 106 A HN 0.465 nan 8.150 nan 0.000 0.449 107 K N -0.233 120.118 120.400 -0.082 0.000 2.127 107 K HA -0.222 4.131 4.320 0.054 0.000 0.208 107 K C 1.623 178.169 176.600 -0.091 0.000 1.047 107 K CA 1.636 57.831 56.287 -0.153 0.000 0.927 107 K CB -0.664 31.653 32.500 -0.305 0.000 0.716 107 K HN 0.686 nan 8.250 nan 0.000 0.450 108 H N 0.814 119.951 119.070 0.112 0.000 2.423 108 H HA -0.006 4.583 4.556 0.054 0.000 0.297 108 H C 2.322 177.761 175.328 0.184 0.000 1.075 108 H CA 0.913 57.108 56.048 0.244 0.000 1.342 108 H CB -0.147 29.708 29.762 0.155 0.000 1.395 108 H HN 0.146 nan 8.280 nan 0.000 0.530 109 L N 0.639 121.980 121.223 0.197 0.000 2.027 109 L HA -0.131 4.242 4.340 0.054 0.000 0.206 109 L C 2.403 179.325 176.870 0.087 0.000 1.074 109 L CA 1.142 56.050 54.840 0.114 0.000 0.745 109 L CB -0.368 41.733 42.059 0.071 0.000 0.898 109 L HN 0.227 nan 8.230 nan 0.000 0.433 110 E N 0.714 120.953 120.200 0.065 0.000 2.153 110 E HA -0.177 4.205 4.350 0.054 0.000 0.194 110 E C 1.958 178.588 176.600 0.051 0.000 0.988 110 E CA 1.150 57.571 56.400 0.034 0.000 0.811 110 E CB -0.174 29.528 29.700 0.002 0.000 0.746 110 E HN 0.496 nan 8.360 nan 0.000 0.466 111 A N 0.377 123.259 122.820 0.103 0.000 2.259 111 A HA 0.319 4.671 4.320 0.054 0.000 0.208 111 A C 1.659 179.348 177.584 0.174 0.000 1.201 111 A CA 0.762 52.866 52.037 0.112 0.000 0.824 111 A CB -0.104 18.948 19.000 0.087 0.000 0.838 111 A HN 0.350 nan 8.150 nan 0.000 0.485 112 G N -2.217 106.684 108.800 0.168 0.000 2.201 112 G HA2 0.137 4.129 3.960 0.054 0.000 0.212 112 G HA3 0.137 4.129 3.960 0.054 0.000 0.212 112 G C 0.494 175.493 174.900 0.165 0.000 0.994 112 G CA 0.081 45.271 45.100 0.150 0.000 0.644 112 G HN 1.484 nan 8.290 nan 0.000 0.508 113 A N 0.195 123.138 122.820 0.206 0.000 2.366 113 A HA 0.674 5.027 4.320 0.054 0.000 0.249 113 A C 1.386 178.991 177.584 0.036 0.000 1.084 113 A CA 0.896 52.977 52.037 0.073 0.000 0.794 113 A CB 0.426 19.399 19.000 -0.045 0.000 1.034 113 A HN 0.194 nan 8.150 nan 0.000 0.491 114 K N 0.092 120.495 120.400 0.006 0.000 2.276 114 K HA 0.132 4.484 4.320 0.054 0.000 0.198 114 K C -0.135 176.494 176.600 0.049 0.000 1.052 114 K CA 0.813 57.109 56.287 0.014 0.000 0.984 114 K CB 0.108 32.622 32.500 0.023 0.000 0.836 114 K HN 0.516 nan 8.250 nan 0.000 0.490 115 K N 0.937 121.356 120.400 0.032 0.000 2.508 115 K HA 0.431 4.783 4.320 0.054 0.000 0.260 115 K C -0.975 175.626 176.600 0.002 0.000 0.949 115 K CA -0.752 55.580 56.287 0.075 0.000 0.834 115 K CB 2.820 35.369 32.500 0.082 0.000 1.365 115 K HN -0.266 nan 8.250 nan 0.000 0.437 116 V N 2.793 122.729 119.914 0.037 0.000 2.531 116 V HA 0.501 4.653 4.120 0.054 0.000 0.301 116 V C -0.207 175.892 176.094 0.009 0.000 1.034 116 V CA -0.847 61.447 62.300 -0.010 0.000 0.865 116 V CB 1.832 33.696 31.823 0.069 0.000 0.995 116 V HN 0.593 nan 8.190 nan 0.000 0.424 117 I N 5.556 126.106 120.570 -0.032 0.000 2.328 117 I HA 0.429 4.631 4.170 0.054 0.000 0.287 117 I C -0.341 175.798 176.117 0.036 0.000 1.012 117 I CA -0.274 61.023 61.300 -0.006 0.000 1.195 117 I CB 1.321 39.298 38.000 -0.039 0.000 1.350 117 I HN 0.455 nan 8.210 nan 0.000 0.464 118 I N 5.516 126.130 120.570 0.074 0.000 2.352 118 I HA 0.047 4.250 4.170 0.054 0.000 0.290 118 I C 1.157 177.358 176.117 0.141 0.000 1.036 118 I CA 0.015 61.382 61.300 0.112 0.000 1.336 118 I CB 1.277 39.348 38.000 0.119 0.000 1.407 118 I HN 0.624 nan 8.210 nan 0.000 0.497 119 S N 5.319 121.122 115.700 0.172 0.000 2.930 119 S HA 0.615 5.117 4.470 0.054 0.000 0.257 119 S C 0.098 174.810 174.600 0.187 0.000 1.208 119 S CA -0.263 58.118 58.200 0.302 0.000 1.233 119 S CB -0.343 63.030 63.200 0.288 0.000 0.900 119 S HN 0.758 nan 8.310 nan 0.000 0.472 120 A N 0.651 123.560 122.820 0.147 0.000 2.586 120 A HA 0.757 5.109 4.320 0.054 0.000 0.291 120 A C -3.251 174.374 177.584 0.068 0.000 1.062 120 A CA -1.547 50.521 52.037 0.051 0.000 0.666 120 A CB 0.057 19.068 19.000 0.019 0.000 1.281 120 A HN 0.325 nan 8.150 nan 0.000 0.421 121 P HA 0.338 nan 4.420 nan 0.000 0.272 121 P C -0.802 176.523 177.300 0.042 0.000 1.243 121 P CA 0.354 63.475 63.100 0.036 0.000 0.803 121 P CB 0.322 32.032 31.700 0.016 0.000 0.974 122 K N 1.553 121.983 120.400 0.050 0.000 2.553 122 K HA 0.337 4.690 4.320 0.054 0.000 0.250 122 K C -0.664 175.964 176.600 0.047 0.000 0.953 122 K CA -0.422 55.890 56.287 0.042 0.000 0.800 122 K CB 0.691 33.216 32.500 0.042 0.000 1.243 122 K HN 0.331 nan 8.250 nan 0.000 0.435 123 N N 0.993 119.716 118.700 0.039 0.000 2.850 123 N HA -0.176 4.597 4.740 0.054 0.000 0.249 123 N C -0.241 175.298 175.510 0.049 0.000 1.060 123 N CA 1.281 54.356 53.050 0.042 0.000 0.825 123 N CB -0.817 37.697 38.487 0.045 0.000 1.132 123 N HN 0.831 nan 8.380 nan 0.000 0.564 124 E N 0.985 121.212 120.200 0.045 0.000 2.416 124 E HA 0.050 4.433 4.350 0.054 0.000 0.254 124 E C 0.405 177.029 176.600 0.039 0.000 1.241 124 E CA 0.142 56.572 56.400 0.050 0.000 0.969 124 E CB 0.635 30.359 29.700 0.039 0.000 0.999 124 E HN -0.028 nan 8.360 nan 0.000 0.481 125 D N 0.014 120.442 120.400 0.047 0.000 2.149 125 D HA 0.169 4.842 4.640 0.054 0.000 0.201 125 D C 0.654 176.893 176.300 -0.101 0.000 0.972 125 D CA 0.979 55.011 54.000 0.054 0.000 0.835 125 D CB 0.299 41.182 40.800 0.139 0.000 0.966 125 D HN 0.393 nan 8.370 nan 0.000 0.476 126 I N -1.253 119.224 120.570 -0.155 0.000 2.897 126 I HA 0.083 4.286 4.170 0.054 0.000 0.299 126 I C -1.526 174.529 176.117 -0.105 0.000 1.527 126 I CA -0.294 60.866 61.300 -0.233 0.000 0.979 126 I CB 2.417 40.063 38.000 -0.589 0.000 1.360 126 I HN -0.337 nan 8.210 nan 0.000 0.495 127 T N 6.300 120.803 114.554 -0.084 0.000 2.791 127 T HA 0.608 4.990 4.350 0.054 0.000 0.288 127 T C -0.537 174.131 174.700 -0.052 0.000 0.999 127 T CA -0.234 61.840 62.100 -0.043 0.000 0.952 127 T CB 0.700 69.554 68.868 -0.024 0.000 0.938 127 T HN 0.227 nan 8.240 nan 0.000 0.444 128 I N 2.986 123.526 120.570 -0.051 0.000 2.474 128 I HA 0.498 4.701 4.170 0.054 0.000 0.294 128 I C -0.531 175.542 176.117 -0.074 0.000 1.005 128 I CA -1.158 60.100 61.300 -0.069 0.000 1.113 128 I CB 2.185 40.131 38.000 -0.090 0.000 1.289 128 I HN 0.230 nan 8.210 nan 0.000 0.436 129 V N 6.575 126.440 119.914 -0.082 0.000 2.313 129 V HA 0.285 4.438 4.120 0.054 0.000 0.278 129 V C 0.372 176.396 176.094 -0.117 0.000 1.017 129 V CA -0.727 61.522 62.300 -0.085 0.000 0.823 129 V CB 1.328 33.110 31.823 -0.068 0.000 1.010 129 V HN 0.611 nan 8.190 nan 0.000 0.443 130 M N 3.540 123.055 119.600 -0.141 0.000 2.284 130 M HA 0.191 4.704 4.480 0.054 0.000 0.351 130 M C 1.450 177.676 176.300 -0.122 0.000 1.443 130 M CA 1.368 56.566 55.300 -0.170 0.000 1.031 130 M CB -0.530 31.968 32.600 -0.170 0.000 1.893 130 M HN 1.018 nan 8.290 nan 0.000 0.456 131 G N 2.658 111.378 108.800 -0.133 0.000 2.195 131 G HA2 -0.201 3.792 3.960 0.054 0.000 0.246 131 G HA3 -0.201 3.792 3.960 0.054 0.000 0.246 131 G C 0.528 175.386 174.900 -0.071 0.000 0.984 131 G CA 0.270 45.317 45.100 -0.088 0.000 0.633 131 G HN 0.536 nan 8.290 nan 0.000 0.525 132 V N 0.837 120.703 119.914 -0.080 0.000 2.721 132 V HA 0.214 4.366 4.120 0.054 0.000 0.236 132 V C 1.548 177.607 176.094 -0.058 0.000 1.116 132 V CA 1.819 64.082 62.300 -0.062 0.000 1.148 132 V CB 0.139 31.923 31.823 -0.065 0.000 0.886 132 V HN 0.696 nan 8.190 nan 0.000 0.490 133 N N 0.395 119.054 118.700 -0.069 0.000 2.387 133 N HA -0.017 4.756 4.740 0.054 0.000 0.259 133 N C 1.324 176.803 175.510 -0.052 0.000 1.369 133 N CA -0.038 52.985 53.050 -0.045 0.000 0.867 133 N CB 0.010 38.478 38.487 -0.032 0.000 1.341 133 N HN 0.508 nan 8.380 nan 0.000 0.495 134 Q N 1.134 120.854 119.800 -0.132 0.000 2.291 134 Q HA -0.200 4.173 4.340 0.054 0.000 0.206 134 Q C 0.503 176.520 176.000 0.028 0.000 0.976 134 Q CA 1.975 57.651 55.803 -0.212 0.000 0.875 134 Q CB -0.629 27.685 28.738 -0.706 0.000 0.927 134 Q HN 0.586 nan 8.270 nan 0.000 0.450 135 D N 0.995 121.426 120.400 0.052 0.000 2.221 135 D HA -0.183 4.489 4.640 0.054 0.000 0.204 135 D C 1.300 177.702 176.300 0.170 0.000 0.982 135 D CA 1.177 55.269 54.000 0.154 0.000 0.857 135 D CB 0.008 40.857 40.800 0.081 0.000 0.934 135 D HN 0.107 nan 8.370 nan 0.000 0.475 136 K N -0.866 119.620 120.400 0.143 0.000 2.486 136 K HA 0.073 4.426 4.320 0.054 0.000 0.194 136 K C 0.336 177.081 176.600 0.243 0.000 1.033 136 K CA 0.054 56.426 56.287 0.143 0.000 1.004 136 K CB -0.442 32.107 32.500 0.081 0.000 0.798 136 K HN 0.457 nan 8.250 nan 0.000 0.495 137 Y N 0.620 121.036 120.300 0.193 0.000 2.183 137 Y HA 0.028 4.611 4.550 0.055 0.000 0.380 137 Y C -1.445 174.624 175.900 0.281 0.000 1.308 137 Y CA -0.517 57.766 58.100 0.305 0.000 1.813 137 Y CB 0.537 39.180 38.460 0.306 0.000 1.584 137 Y HN -0.052 nan 8.280 nan 0.000 0.665 138 P HA 0.146 nan 4.420 nan 0.000 0.501 138 P C 0.370 177.530 177.300 -0.234 0.000 1.067 138 P CA 0.293 63.095 63.100 -0.498 0.000 2.185 138 P CB 0.878 32.446 31.700 -0.219 0.000 1.236 139 K N 0.886 121.132 120.400 -0.256 0.000 2.103 139 K HA 0.156 4.509 4.320 0.054 0.000 0.204 139 K C 1.890 178.390 176.600 -0.167 0.000 1.052 139 K CA 1.695 57.913 56.287 -0.115 0.000 0.945 139 K CB -0.950 31.480 32.500 -0.117 0.000 0.722 139 K HN 0.121 nan 8.250 nan 0.000 0.443 140 A N 0.356 122.911 122.820 -0.442 0.000 2.140 140 A HA 0.064 4.417 4.320 0.054 0.000 0.209 140 A C 0.099 177.307 177.584 -0.626 0.000 1.181 140 A CA 0.029 51.775 52.037 -0.485 0.000 0.824 140 A CB -0.197 18.495 19.000 -0.513 0.000 0.879 140 A HN 0.324 nan 8.150 nan 0.000 0.480 141 H N -0.274 118.458 119.070 -0.564 0.000 2.597 141 H HA 0.441 5.029 4.556 0.055 0.000 0.303 141 H C 0.157 175.254 175.328 -0.386 0.000 1.057 141 H CA -0.600 55.238 56.048 -0.351 0.000 1.261 141 H CB 0.649 30.376 29.762 -0.058 0.000 1.397 141 H HN 0.401 nan 8.280 nan 0.000 0.461 142 H N 1.673 120.881 119.070 0.230 0.000 3.091 142 H HA 0.139 4.727 4.556 0.054 0.000 0.249 142 H C 0.002 175.411 175.328 0.134 0.000 0.985 142 H CA 0.210 56.358 56.048 0.166 0.000 1.177 142 H CB 1.069 30.895 29.762 0.107 0.000 1.456 142 H HN 0.259 nan 8.280 nan 0.000 0.467 143 V N 3.320 123.358 119.914 0.207 0.000 2.313 143 V HA 0.293 4.446 4.120 0.054 0.000 0.278 143 V C -0.192 175.963 176.094 0.102 0.000 1.017 143 V CA -0.298 62.090 62.300 0.146 0.000 0.823 143 V CB 1.279 33.184 31.823 0.138 0.000 1.010 143 V HN 0.098 nan 8.190 nan 0.000 0.443 144 I N 3.570 124.189 120.570 0.082 0.000 2.465 144 I HA 0.469 4.671 4.170 0.054 0.000 0.291 144 I C 0.164 176.302 176.117 0.034 0.000 1.014 144 I CA -0.144 61.180 61.300 0.040 0.000 1.093 144 I CB 2.246 40.262 38.000 0.027 0.000 1.267 144 I HN 0.548 nan 8.210 nan 0.000 0.431 145 S N 4.266 119.981 115.700 0.024 0.000 2.489 145 S HA 0.281 4.783 4.470 0.054 0.000 0.291 145 S C 0.346 174.965 174.600 0.032 0.000 1.151 145 S CA -0.590 57.637 58.200 0.046 0.000 1.082 145 S CB 0.807 64.035 63.200 0.046 0.000 1.019 145 S HN 0.753 nan 8.310 nan 0.000 0.492 146 N N 2.903 121.645 118.700 0.070 0.000 2.251 146 N HA 0.261 5.033 4.740 0.054 0.000 0.217 146 N C 0.609 176.211 175.510 0.153 0.000 1.124 146 N CA 0.446 53.516 53.050 0.034 0.000 0.843 146 N CB -0.128 38.314 38.487 -0.075 0.000 1.024 146 N HN 0.886 nan 8.380 nan 0.000 0.501 147 A N 0.524 123.434 122.820 0.149 0.000 6.082 147 A HA -0.246 4.107 4.320 0.054 0.000 0.269 147 A C 0.255 177.969 177.584 0.217 0.000 2.078 147 A CA 0.817 52.937 52.037 0.139 0.000 0.711 147 A CB -1.867 17.180 19.000 0.079 0.000 1.114 147 A HN 0.625 nan 8.150 nan 0.000 0.371 148 S N -1.362 114.414 115.700 0.125 0.000 2.690 148 S HA 0.494 4.997 4.470 0.054 0.000 0.291 148 S C 1.468 176.131 174.600 0.104 0.000 1.138 148 S CA 0.204 58.414 58.200 0.017 0.000 1.013 148 S CB 0.925 64.116 63.200 -0.016 0.000 1.053 148 S HN 2.367 nan 8.310 nan 0.000 0.539 149 C N 0.340 119.610 119.300 -0.049 0.000 2.413 149 C HA -0.045 4.448 4.460 0.054 0.000 0.276 149 C C 2.549 177.576 174.990 0.061 0.000 1.236 149 C CA 1.336 60.472 59.018 0.196 0.000 1.735 149 C CB -2.343 25.527 27.740 0.216 0.000 2.031 149 C HN 0.911 nan 8.230 nan 0.000 0.474 150 T N 1.297 115.881 114.554 0.049 0.000 2.746 150 T HA -0.141 4.241 4.350 0.054 0.000 0.267 150 T C 1.835 176.413 174.700 -0.203 0.000 1.039 150 T CA 2.418 64.427 62.100 -0.151 0.000 1.142 150 T CB -0.758 68.159 68.868 0.083 0.000 0.866 150 T HN 0.717 nan 8.240 nan 0.000 0.444 151 T N 2.009 116.512 114.554 -0.086 0.000 2.821 151 T HA -0.073 4.309 4.350 0.054 0.000 0.267 151 T C 1.973 176.609 174.700 -0.106 0.000 1.046 151 T CA 1.213 63.260 62.100 -0.089 0.000 1.139 151 T CB -0.452 68.394 68.868 -0.035 0.000 0.871 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 N N 0.085 118.756 118.700 -0.049 0.000 2.289 152 N HA -0.057 4.715 4.740 0.054 0.000 0.184 152 N C 1.977 177.416 175.510 -0.118 0.000 1.016 152 N CA 0.747 53.773 53.050 -0.039 0.000 0.872 152 N CB -0.329 38.197 38.487 0.065 0.000 0.973 152 N HN 0.408 nan 8.380 nan 0.000 0.433 153 C N -0.412 118.721 119.300 -0.280 0.000 2.489 153 C HA 0.132 4.625 4.460 0.054 0.000 0.279 153 C C 2.436 177.327 174.990 -0.165 0.000 1.266 153 C CA 0.214 59.045 59.018 -0.312 0.000 1.707 153 C CB -1.100 26.090 27.740 -0.917 0.000 2.059 153 C HN 0.462 nan 8.230 nan 0.000 0.481 154 L N 2.171 123.217 121.223 -0.294 0.000 2.027 154 L HA 0.150 4.523 4.340 0.054 0.000 0.206 154 L C 2.650 179.147 176.870 -0.622 0.000 1.074 154 L CA 2.611 57.127 54.840 -0.540 0.000 0.745 154 L CB -1.119 40.717 42.059 -0.372 0.000 0.898 154 L HN 0.378 nan 8.230 nan 0.000 0.433 155 A N 0.050 122.672 122.820 -0.329 0.000 1.902 155 A HA -0.089 4.264 4.320 0.054 0.000 0.217 155 A C 0.086 177.554 177.584 -0.192 0.000 1.181 155 A CA 1.800 53.691 52.037 -0.243 0.000 0.623 155 A CB -2.069 16.841 19.000 -0.151 0.000 0.818 155 A HN 0.458 nan 8.150 nan 0.000 0.443 156 P HA -0.180 nan 4.420 nan 0.000 0.215 156 P C 1.466 178.791 177.300 0.041 0.000 1.153 156 P CA 1.592 64.679 63.100 -0.021 0.000 0.853 156 P CB -0.214 31.504 31.700 0.030 0.000 0.788 157 F N -1.384 118.567 119.950 0.001 0.000 2.387 157 F HA 0.391 4.950 4.527 0.053 0.000 0.294 157 F C 2.092 177.915 175.800 0.037 0.000 1.093 157 F CA 0.539 58.555 58.000 0.027 0.000 1.420 157 F CB -1.362 37.660 39.000 0.037 0.000 1.086 157 F HN -0.189 nan 8.300 nan 0.000 0.531 158 A N 1.525 124.072 122.820 -0.455 0.000 1.978 158 A HA -0.217 4.136 4.320 0.054 0.000 0.220 158 A C 2.402 179.968 177.584 -0.031 0.000 1.170 158 A CA 1.951 53.856 52.037 -0.220 0.000 0.636 158 A CB -0.903 17.895 19.000 -0.338 0.000 0.810 158 A HN 0.530 nan 8.150 nan 0.000 0.448 159 K N -0.213 120.163 120.400 -0.040 0.000 2.002 159 K HA -0.123 4.229 4.320 0.054 0.000 0.209 159 K C 1.883 178.512 176.600 0.048 0.000 1.048 159 K CA 1.873 58.167 56.287 0.012 0.000 0.930 159 K CB -0.370 32.123 32.500 -0.012 0.000 0.714 159 K HN 0.246 nan 8.250 nan 0.000 0.438 160 V N 2.084 122.032 119.914 0.057 0.000 2.287 160 V HA -0.277 3.876 4.120 0.054 0.000 0.248 160 V C 2.487 178.588 176.094 0.013 0.000 1.053 160 V CA 1.639 63.961 62.300 0.036 0.000 1.027 160 V CB -0.390 31.491 31.823 0.097 0.000 0.646 160 V HN 0.374 nan 8.190 nan 0.000 0.447 161 L N -0.772 120.541 121.223 0.150 0.000 2.012 161 L HA -0.244 4.128 4.340 0.054 0.000 0.210 161 L C 2.638 179.599 176.870 0.151 0.000 1.073 161 L CA 2.251 57.244 54.840 0.256 0.000 0.748 161 L CB -0.661 41.615 42.059 0.362 0.000 0.891 161 L HN 0.470 nan 8.230 nan 0.000 0.431 162 H N 0.159 119.247 119.070 0.029 0.000 2.321 162 H HA -0.174 4.415 4.556 0.054 0.000 0.300 162 H C 2.143 177.437 175.328 -0.057 0.000 1.087 162 H CA 1.989 58.038 56.048 0.001 0.000 1.319 162 H CB 0.118 29.872 29.762 -0.012 0.000 1.379 162 H HN 0.300 nan 8.280 nan 0.000 0.501 163 E N -0.213 119.918 120.200 -0.115 0.000 2.023 163 E HA -0.215 4.168 4.350 0.054 0.000 0.196 163 E C 2.346 178.766 176.600 -0.300 0.000 1.003 163 E CA 1.295 57.577 56.400 -0.197 0.000 0.809 163 E CB 0.036 29.665 29.700 -0.119 0.000 0.755 163 E HN 0.559 nan 8.360 nan 0.000 0.449 164 Q N -0.551 118.980 119.800 -0.448 0.000 2.016 164 Q HA -0.122 4.251 4.340 0.054 0.000 0.200 164 Q C 2.009 177.560 176.000 -0.749 0.000 0.978 164 Q CA 1.573 56.912 55.803 -0.773 0.000 0.833 164 Q CB -0.056 27.786 28.738 -1.494 0.000 0.895 164 Q HN 0.377 nan 8.270 nan 0.000 0.427 165 F N -1.381 118.549 119.950 -0.033 0.000 2.711 165 F HA 0.424 4.984 4.527 0.054 0.000 0.296 165 F C 0.937 176.710 175.800 -0.045 0.000 1.096 165 F CA 0.131 58.116 58.000 -0.025 0.000 1.280 165 F CB 0.380 39.384 39.000 0.008 0.000 1.060 165 F HN 0.060 nan 8.300 nan 0.000 0.608 166 G N 2.554 111.372 108.800 0.030 0.000 3.295 166 G HA2 -0.203 3.790 3.960 0.054 0.000 0.686 166 G HA3 -0.203 3.790 3.960 0.054 0.000 0.686 166 G C -0.800 174.224 174.900 0.206 0.000 0.958 166 G CA -0.913 44.163 45.100 -0.039 0.000 0.787 166 G HN 0.223 nan 8.290 nan 0.000 0.523 167 I N 2.779 123.616 120.570 0.446 0.000 2.371 167 I HA 0.193 4.395 4.170 0.054 0.000 0.290 167 I C 1.681 177.908 176.117 0.184 0.000 1.028 167 I CA -0.782 60.681 61.300 0.271 0.000 1.345 167 I CB 1.377 39.483 38.000 0.176 0.000 1.407 167 I HN 0.350 nan 8.210 nan 0.000 0.501 168 V N 6.285 126.266 119.914 0.113 0.000 2.374 168 V HA 0.066 4.219 4.120 0.054 0.000 0.241 168 V C 0.616 176.735 176.094 0.041 0.000 1.034 168 V CA 1.096 63.439 62.300 0.073 0.000 1.037 168 V CB -0.400 31.458 31.823 0.059 0.000 0.682 168 V HN 0.885 nan 8.190 nan 0.000 0.463 169 R N -0.980 119.541 120.500 0.035 0.000 2.664 169 R HA 0.640 5.013 4.340 0.054 0.000 0.266 169 R C -0.760 175.551 176.300 0.018 0.000 1.046 169 R CA -0.379 55.730 56.100 0.015 0.000 0.885 169 R CB 1.517 31.823 30.300 0.010 0.000 1.254 169 R HN 0.201 nan 8.270 nan 0.000 0.465 170 G N 1.842 110.646 108.800 0.007 0.000 2.718 170 G HA2 0.637 4.630 3.960 0.054 0.000 0.295 170 G HA3 0.637 4.630 3.960 0.054 0.000 0.295 170 G C -1.161 173.740 174.900 0.002 0.000 1.421 170 G CA -0.901 44.206 45.100 0.012 0.000 0.902 170 G HN 0.281 nan 8.290 nan 0.000 0.501 171 M N 1.265 120.870 119.600 0.008 0.000 2.464 171 M HA 0.555 5.067 4.480 0.054 0.000 0.308 171 M C -0.357 175.949 176.300 0.011 0.000 1.127 171 M CA -0.696 54.606 55.300 0.003 0.000 0.913 171 M CB 2.053 34.655 32.600 0.003 0.000 1.689 171 M HN 0.813 nan 8.290 nan 0.000 0.445 172 M N 0.803 120.407 119.600 0.007 0.000 2.644 172 M HA 0.822 5.334 4.480 0.054 0.000 0.304 172 M C -1.247 175.063 176.300 0.016 0.000 1.215 172 M CA -0.179 55.131 55.300 0.017 0.000 0.871 172 M CB 2.569 35.176 32.600 0.013 0.000 1.740 172 M HN 0.479 nan 8.290 nan 0.000 0.464 173 T N 1.011 115.578 114.554 0.021 0.000 2.881 173 T HA 0.508 4.890 4.350 0.054 0.000 0.290 173 T C -1.094 173.632 174.700 0.043 0.000 1.000 173 T CA -0.580 61.535 62.100 0.023 0.000 0.978 173 T CB 1.716 70.590 68.868 0.010 0.000 0.997 173 T HN 0.793 nan 8.240 nan 0.000 0.443 174 T N 2.635 117.233 114.554 0.074 0.000 2.758 174 T HA 0.512 4.895 4.350 0.054 0.000 0.285 174 T C -0.492 174.276 174.700 0.113 0.000 0.981 174 T CA -0.489 61.691 62.100 0.132 0.000 0.965 174 T CB 0.263 69.283 68.868 0.253 0.000 0.927 174 T HN 0.334 nan 8.240 nan 0.000 0.448 175 V N 7.666 127.612 119.914 0.054 0.000 2.334 175 V HA 0.372 4.524 4.120 0.054 0.000 0.267 175 V C 0.092 176.201 176.094 0.025 0.000 1.040 175 V CA -0.680 61.639 62.300 0.031 0.000 0.866 175 V CB 0.362 32.172 31.823 -0.021 0.000 1.019 175 V HN 0.810 nan 8.190 nan 0.000 0.468 176 H N 2.764 121.818 119.070 -0.027 0.000 2.538 176 H HA 0.470 5.056 4.556 0.050 0.000 0.353 176 H C -0.059 175.236 175.328 -0.055 0.000 1.109 176 H CA -0.388 55.629 56.048 -0.052 0.000 1.192 176 H CB 2.288 32.050 29.762 -0.001 0.000 1.555 176 H HN 0.578 nan 8.280 nan 0.000 0.518 177 S N 2.902 118.606 115.700 0.006 0.000 2.576 177 S HA 0.033 4.535 4.470 0.054 0.000 0.272 177 S C -0.330 174.357 174.600 0.146 0.000 1.352 177 S CA -0.307 57.863 58.200 -0.051 0.000 1.021 177 S CB -0.011 63.058 63.200 -0.218 0.000 0.887 177 S HN 0.459 nan 8.310 nan 0.000 0.542 178 Y N 0.397 120.755 120.300 0.097 0.000 2.357 178 Y HA 0.593 5.142 4.550 -0.002 0.000 0.340 178 Y C 0.624 176.565 175.900 0.068 0.000 1.260 178 Y CA -1.019 57.119 58.100 0.064 0.000 1.425 178 Y CB -0.439 38.038 38.460 0.028 0.000 1.326 178 Y HN 0.618 nan 8.280 nan 0.000 0.580 179 T N -2.015 112.723 114.554 0.308 0.000 2.864 179 T HA 0.317 4.700 4.350 0.054 0.000 0.289 179 T C 0.262 175.052 174.700 0.150 0.000 1.082 179 T CA -1.023 61.199 62.100 0.205 0.000 1.009 179 T CB 1.235 70.171 68.868 0.112 0.000 1.234 179 T HN 0.592 nan 8.240 nan 0.000 0.526 180 N N 0.381 119.146 118.700 0.108 0.000 2.573 180 N HA -0.061 4.712 4.740 0.054 0.000 0.187 180 N C 1.046 176.590 175.510 0.057 0.000 1.107 180 N CA 0.764 53.855 53.050 0.069 0.000 0.918 180 N CB -0.394 38.126 38.487 0.056 0.000 0.966 180 N HN 0.764 nan 8.380 nan 0.000 0.448 181 D N 0.051 120.491 120.400 0.068 0.000 2.348 181 D HA -0.031 4.642 4.640 0.054 0.000 0.216 181 D C 0.614 177.011 176.300 0.163 0.000 0.970 181 D CA 0.669 54.731 54.000 0.103 0.000 0.889 181 D CB 0.419 41.276 40.800 0.095 0.000 0.912 181 D HN 0.306 nan 8.370 nan 0.000 0.524 182 Q N -0.446 119.400 119.800 0.078 0.000 2.173 182 Q HA 0.424 4.797 4.340 0.054 0.000 0.186 182 Q C -0.129 175.891 176.000 0.033 0.000 1.018 182 Q CA -0.670 55.149 55.803 0.026 0.000 1.064 182 Q CB 0.892 29.616 28.738 -0.023 0.000 1.130 182 Q HN -0.045 nan 8.270 nan 0.000 0.553 183 R N 0.293 120.787 120.500 -0.010 0.000 2.740 183 R HA 0.344 4.716 4.340 0.054 0.000 0.282 183 R C 0.932 177.191 176.300 -0.068 0.000 0.969 183 R CA -0.397 55.695 56.100 -0.013 0.000 0.918 183 R CB 0.883 31.191 30.300 0.013 0.000 1.175 183 R HN 0.637 nan 8.270 nan 0.000 0.464 184 I N 0.913 121.442 120.570 -0.069 0.000 2.163 184 I HA -0.118 4.084 4.170 0.054 0.000 0.240 184 I C 0.555 176.631 176.117 -0.068 0.000 1.081 184 I CA 1.513 62.758 61.300 -0.091 0.000 1.353 184 I CB 0.154 38.112 38.000 -0.070 0.000 1.054 184 I HN 0.199 nan 8.210 nan 0.000 0.407 185 L N 0.414 121.612 121.223 -0.043 0.000 2.438 185 L HA 0.273 4.645 4.340 0.054 0.000 0.270 185 L C -1.231 175.628 176.870 -0.019 0.000 0.972 185 L CA -1.064 53.757 54.840 -0.031 0.000 0.831 185 L CB 1.772 43.816 42.059 -0.025 0.000 1.273 185 L HN -0.023 nan 8.230 nan 0.000 0.405 186 D N 4.147 124.537 120.400 -0.017 0.000 6.725 186 D HA -0.109 4.563 4.640 0.054 0.000 0.164 186 D C -0.648 175.652 176.300 0.001 0.000 1.245 186 D CA 1.408 55.403 54.000 -0.008 0.000 0.790 186 D CB -0.041 40.754 40.800 -0.008 0.000 1.490 186 D HN 0.227 nan 8.370 nan 0.000 0.862 187 L N 2.989 124.219 121.223 0.012 0.000 2.376 187 L HA 0.466 4.839 4.340 0.054 0.000 0.258 187 L C -2.058 174.838 176.870 0.042 0.000 1.013 187 L CA -2.207 52.645 54.840 0.021 0.000 0.822 187 L CB 2.302 44.372 42.059 0.018 0.000 1.388 187 L HN 0.093 nan 8.230 nan 0.000 0.413 191 K N 0.771 121.236 120.400 0.108 0.000 2.148 191 K HA -0.062 4.291 4.320 0.054 0.000 0.204 191 K C 0.306 177.020 176.600 0.190 0.000 1.050 191 K CA 1.100 57.454 56.287 0.111 0.000 0.942 191 K CB 0.307 32.827 32.500 0.034 0.000 0.724 191 K HN 0.182 nan 8.250 nan 0.000 0.446 192 D N 1.187 121.812 120.400 0.375 0.000 2.317 192 D HA 0.116 4.788 4.640 0.054 0.000 0.234 192 D C 0.694 176.999 176.300 0.009 0.000 1.112 192 D CA -0.408 53.651 54.000 0.099 0.000 0.840 192 D CB 1.173 41.978 40.800 0.009 0.000 1.078 192 D HN 0.048 nan 8.370 nan 0.000 0.486 193 L N 3.535 124.762 121.223 0.008 0.000 2.456 193 L HA -0.034 4.339 4.340 0.054 0.000 0.224 193 L C 2.329 179.170 176.870 -0.048 0.000 1.148 193 L CA 0.359 55.196 54.840 -0.005 0.000 0.825 193 L CB -0.128 41.933 42.059 0.003 0.000 0.937 193 L HN 0.277 nan 8.230 nan 0.000 0.450 194 R N 0.366 120.819 120.500 -0.078 0.000 2.066 194 R HA 0.004 4.377 4.340 0.054 0.000 0.224 194 R C 2.145 178.358 176.300 -0.146 0.000 1.122 194 R CA 0.838 56.885 56.100 -0.088 0.000 0.974 194 R CB -0.332 29.922 30.300 -0.077 0.000 0.871 194 R HN 0.353 nan 8.270 nan 0.000 0.435 195 R N 0.796 121.127 120.500 -0.281 0.000 2.285 195 R HA 0.068 4.440 4.340 0.054 0.000 0.213 195 R C 2.022 178.090 176.300 -0.388 0.000 1.068 195 R CA 0.741 56.569 56.100 -0.455 0.000 1.004 195 R CB -0.188 29.603 30.300 -0.849 0.000 0.873 195 R HN 0.159 nan 8.270 nan 0.000 0.467 196 A N 1.391 124.088 122.820 -0.204 0.000 2.015 196 A HA -0.074 4.278 4.320 0.054 0.000 0.219 196 A C 0.801 178.365 177.584 -0.032 0.000 1.163 196 A CA 0.823 52.844 52.037 -0.027 0.000 0.646 196 A CB -0.020 18.989 19.000 0.016 0.000 0.806 196 A HN 0.038 nan 8.150 nan 0.000 0.448 197 R N -0.374 120.092 120.500 -0.057 0.000 2.531 197 R HA 0.479 4.851 4.340 0.054 0.000 0.273 197 R C 0.285 176.556 176.300 -0.048 0.000 1.070 197 R CA 0.120 56.195 56.100 -0.041 0.000 1.112 197 R CB -0.188 30.090 30.300 -0.037 0.000 1.049 197 R HN 0.227 nan 8.270 nan 0.000 0.508 198 A N 1.972 124.767 122.820 -0.042 0.000 2.547 198 A HA 0.067 4.419 4.320 0.054 0.000 0.269 198 A C 1.505 179.051 177.584 -0.064 0.000 1.041 198 A CA 0.847 52.851 52.037 -0.054 0.000 0.855 198 A CB -0.388 18.587 19.000 -0.041 0.000 0.934 198 A HN 0.854 nan 8.150 nan 0.000 0.521 199 A N 3.381 126.136 122.820 -0.109 0.000 1.908 199 A HA 0.102 4.455 4.320 0.054 0.000 0.218 199 A C 2.196 179.737 177.584 -0.072 0.000 1.181 199 A CA 2.033 53.997 52.037 -0.121 0.000 0.627 199 A CB -0.527 18.293 19.000 -0.300 0.000 0.818 199 A HN 1.827 nan 8.150 nan 0.000 0.445 200 A N -1.391 121.354 122.820 -0.126 0.000 2.251 200 A HA 0.177 4.529 4.320 0.054 0.000 0.209 200 A C 1.547 179.146 177.584 0.025 0.000 1.187 200 A CA 0.695 52.730 52.037 -0.003 0.000 0.823 200 A CB -0.090 18.878 19.000 -0.053 0.000 0.846 200 A HN 0.405 nan 8.150 nan 0.000 0.486 201 E N -0.445 119.757 120.200 0.004 0.000 2.473 201 E HA 0.192 4.575 4.350 0.054 0.000 0.204 201 E C -0.301 176.307 176.600 0.014 0.000 0.994 201 E CA 0.340 56.744 56.400 0.007 0.000 0.945 201 E CB 0.609 30.305 29.700 -0.007 0.000 0.990 201 E HN 0.398 nan 8.360 nan 0.000 0.493 202 S N -0.187 115.525 115.700 0.019 0.000 2.638 202 S HA 0.506 5.008 4.470 0.054 0.000 0.274 202 S C -0.313 174.305 174.600 0.030 0.000 1.157 202 S CA -0.687 57.524 58.200 0.018 0.000 0.826 202 S CB 1.744 64.947 63.200 0.004 0.000 1.139 202 S HN -0.005 nan 8.310 nan 0.000 0.474 203 I N 2.056 122.639 120.570 0.022 0.000 2.337 203 I HA 0.344 4.547 4.170 0.054 0.000 0.291 203 I C -0.817 175.307 176.117 0.011 0.000 1.046 203 I CA 0.114 61.427 61.300 0.023 0.000 1.324 203 I CB 0.245 38.255 38.000 0.017 0.000 1.409 203 I HN 0.368 nan 8.210 nan 0.000 0.494 204 I N 8.938 129.515 120.570 0.012 0.000 2.437 204 I HA 0.303 4.506 4.170 0.054 0.000 0.279 204 I C -2.362 173.749 176.117 -0.011 0.000 1.028 204 I CA -2.057 59.239 61.300 -0.007 0.000 1.142 204 I CB 1.456 39.445 38.000 -0.017 0.000 1.266 204 I HN 0.234 nan 8.210 nan 0.000 0.461 205 P HA 0.146 nan 4.420 nan 0.000 0.268 205 P C -0.315 176.968 177.300 -0.027 0.000 1.205 205 P CA 0.144 63.237 63.100 -0.013 0.000 0.771 205 P CB 0.929 32.623 31.700 -0.010 0.000 0.858 206 T N 0.165 114.703 114.554 -0.027 0.000 2.886 206 T HA 0.447 4.829 4.350 0.054 0.000 0.330 206 T C -0.719 173.965 174.700 -0.027 0.000 1.488 206 T CA -0.515 61.562 62.100 -0.039 0.000 1.054 206 T CB 0.601 69.430 68.868 -0.064 0.000 1.348 206 T HN 0.471 nan 8.240 nan 0.000 0.489 207 T N 0.869 115.409 114.554 -0.024 0.000 2.813 207 T HA 0.617 4.999 4.350 0.054 0.000 0.297 207 T C 0.176 174.865 174.700 -0.018 0.000 1.036 207 T CA -0.353 61.737 62.100 -0.015 0.000 1.044 207 T CB 1.275 70.137 68.868 -0.010 0.000 0.993 207 T HN 0.698 nan 8.240 nan 0.000 0.535 208 T N -0.729 113.818 114.554 -0.012 0.000 2.923 208 T HA 0.616 4.999 4.350 0.054 0.000 0.311 208 T C 0.701 175.396 174.700 -0.010 0.000 1.183 208 T CA -0.150 61.944 62.100 -0.011 0.000 1.020 208 T CB 1.304 70.171 68.868 -0.001 0.000 1.165 208 T HN 0.932 nan 8.240 nan 0.000 0.482 209 G N 0.806 109.599 108.800 -0.011 0.000 3.324 209 G HA2 0.453 4.445 3.960 0.054 0.000 0.251 209 G HA3 0.453 4.445 3.960 0.054 0.000 0.251 209 G C 1.365 176.254 174.900 -0.018 0.000 1.072 209 G CA 0.605 45.697 45.100 -0.012 0.000 0.787 209 G HN 0.901 nan 8.290 nan 0.000 0.537 210 A N 1.088 123.897 122.820 -0.017 0.000 1.972 210 A HA 0.285 4.637 4.320 0.054 0.000 0.219 210 A C 2.675 180.231 177.584 -0.047 0.000 1.169 210 A CA 2.128 54.149 52.037 -0.027 0.000 0.635 210 A CB -0.446 18.544 19.000 -0.018 0.000 0.810 210 A HN 0.636 nan 8.150 nan 0.000 0.446 211 A N -0.014 122.781 122.820 -0.042 0.000 1.841 211 A HA -0.133 4.220 4.320 0.054 0.000 0.214 211 A C 2.103 179.653 177.584 -0.057 0.000 1.195 211 A CA 1.786 53.790 52.037 -0.055 0.000 0.611 211 A CB -0.504 18.473 19.000 -0.039 0.000 0.835 211 A HN 0.497 nan 8.150 nan 0.000 0.443 212 K N -0.212 120.163 120.400 -0.041 0.000 2.032 212 K HA -0.113 4.239 4.320 0.054 0.000 0.209 212 K C 2.102 178.678 176.600 -0.042 0.000 1.048 212 K CA 1.295 57.559 56.287 -0.038 0.000 0.927 212 K CB -0.373 32.112 32.500 -0.026 0.000 0.712 212 K HN 0.437 nan 8.250 nan 0.000 0.441 213 A N 0.913 123.710 122.820 -0.038 0.000 2.178 213 A HA -0.090 4.263 4.320 0.054 0.000 0.218 213 A C 2.181 179.735 177.584 -0.050 0.000 1.157 213 A CA 1.008 53.023 52.037 -0.036 0.000 0.689 213 A CB -0.492 18.493 19.000 -0.024 0.000 0.787 213 A HN 0.089 nan 8.150 nan 0.000 0.465 214 V N -0.367 119.505 119.914 -0.069 0.000 2.407 214 V HA -0.269 3.883 4.120 0.054 0.000 0.248 214 V C 2.996 179.041 176.094 -0.083 0.000 1.055 214 V CA 1.781 64.026 62.300 -0.091 0.000 1.049 214 V CB -0.974 30.774 31.823 -0.124 0.000 0.662 214 V HN 0.630 nan 8.190 nan 0.000 0.455 215 A N -0.378 122.398 122.820 -0.073 0.000 1.978 215 A HA -0.168 4.184 4.320 0.054 0.000 0.220 215 A C 2.187 179.741 177.584 -0.050 0.000 1.170 215 A CA 1.587 53.585 52.037 -0.065 0.000 0.636 215 A CB -0.478 18.489 19.000 -0.056 0.000 0.810 215 A HN 0.520 nan 8.150 nan 0.000 0.448 216 L N -0.337 120.860 121.223 -0.044 0.000 2.042 216 L HA -0.182 4.191 4.340 0.054 0.000 0.210 216 L C 2.547 179.393 176.870 -0.040 0.000 1.076 216 L CA 1.891 56.710 54.840 -0.036 0.000 0.749 216 L CB -0.509 41.531 42.059 -0.031 0.000 0.893 216 L HN 0.514 nan 8.230 nan 0.000 0.432 217 V N -4.040 115.845 119.914 -0.049 0.000 3.307 217 V HA 0.148 4.301 4.120 0.054 0.000 0.253 217 V C 0.922 176.985 176.094 -0.051 0.000 1.149 217 V CA 0.139 62.409 62.300 -0.050 0.000 1.112 217 V CB 0.245 32.033 31.823 -0.058 0.000 0.777 217 V HN 0.208 nan 8.190 nan 0.000 0.464 218 L N 1.010 122.197 121.223 -0.061 0.000 2.481 218 L HA 0.449 4.822 4.340 0.054 0.000 0.255 218 L C -2.021 174.804 176.870 -0.075 0.000 1.192 218 L CA -1.377 53.423 54.840 -0.066 0.000 0.924 218 L CB 1.933 43.937 42.059 -0.091 0.000 1.179 218 L HN 0.006 nan 8.230 nan 0.000 0.491 219 P HA -0.199 nan 4.420 nan 0.000 0.216 219 P C 0.900 178.167 177.300 -0.056 0.000 1.150 219 P CA 1.244 64.318 63.100 -0.043 0.000 0.843 219 P CB 0.347 32.034 31.700 -0.021 0.000 0.787 220 E N -0.588 119.575 120.200 -0.062 0.000 2.267 220 E HA -0.136 4.246 4.350 0.054 0.000 0.197 220 E C 1.579 178.074 176.600 -0.174 0.000 0.998 220 E CA 0.859 57.212 56.400 -0.078 0.000 0.830 220 E CB -1.150 28.535 29.700 -0.025 0.000 0.751 220 E HN 0.327 nan 8.360 nan 0.000 0.491 221 L N 0.367 121.463 121.223 -0.211 0.000 2.592 221 L HA 0.106 4.479 4.340 0.054 0.000 0.227 221 L C 1.014 177.812 176.870 -0.120 0.000 1.127 221 L CA -0.239 54.473 54.840 -0.213 0.000 0.884 221 L CB -0.121 41.795 42.059 -0.238 0.000 1.065 221 L HN -0.005 nan 8.230 nan 0.000 0.457 222 K N 1.135 121.483 120.400 -0.088 0.000 2.489 222 K HA 0.049 4.401 4.320 0.054 0.000 0.278 222 K C 1.174 177.745 176.600 -0.048 0.000 1.000 222 K CA 0.968 57.221 56.287 -0.057 0.000 1.012 222 K CB 0.401 32.877 32.500 -0.041 0.000 0.903 222 K HN 0.246 nan 8.250 nan 0.000 0.485 223 G N 3.528 112.305 108.800 -0.039 0.000 2.175 223 G HA2 -0.313 3.679 3.960 0.054 0.000 0.265 223 G HA3 -0.313 3.679 3.960 0.054 0.000 0.265 223 G C 0.629 175.511 174.900 -0.030 0.000 0.979 223 G CA 0.913 45.996 45.100 -0.029 0.000 0.663 223 G HN 0.762 nan 8.290 nan 0.000 0.533 224 K N -0.951 119.423 120.400 -0.043 0.000 2.354 224 K HA 0.445 4.797 4.320 0.054 0.000 0.194 224 K C 0.795 177.373 176.600 -0.038 0.000 1.045 224 K CA 0.259 56.522 56.287 -0.040 0.000 1.026 224 K CB 0.416 32.879 32.500 -0.062 0.000 0.866 224 K HN 0.401 nan 8.250 nan 0.000 0.530 225 L N 0.410 121.607 121.223 -0.045 0.000 2.354 225 L HA 0.462 4.834 4.340 0.054 0.000 0.264 225 L C -0.727 176.123 176.870 -0.033 0.000 1.008 225 L CA -1.151 53.665 54.840 -0.041 0.000 0.819 225 L CB 1.753 43.775 42.059 -0.061 0.000 1.339 225 L HN -0.086 nan 8.230 nan 0.000 0.420 226 N N -0.292 118.393 118.700 -0.025 0.000 2.927 226 N HA 0.835 5.608 4.740 0.054 0.000 0.248 226 N C -1.161 174.341 175.510 -0.014 0.000 1.443 226 N CA -0.005 53.034 53.050 -0.019 0.000 0.870 226 N CB 2.791 41.269 38.487 -0.014 0.000 1.444 226 N HN 0.841 nan 8.380 nan 0.000 0.519 227 G N -0.430 108.364 108.800 -0.010 0.000 2.488 227 G HA2 0.615 4.608 3.960 0.054 0.000 0.301 227 G HA3 0.615 4.608 3.960 0.054 0.000 0.301 227 G C -1.538 173.361 174.900 -0.001 0.000 1.339 227 G CA -0.401 44.697 45.100 -0.003 0.000 0.803 227 G HN 0.729 nan 8.290 nan 0.000 0.482 228 M N -1.277 118.327 119.600 0.006 0.000 2.813 228 M HA 0.895 5.408 4.480 0.054 0.000 0.270 228 M C -1.140 175.171 176.300 0.018 0.000 1.267 228 M CA -1.033 54.270 55.300 0.006 0.000 0.822 228 M CB 1.895 34.496 32.600 0.002 0.000 1.671 228 M HN 1.573 nan 8.290 nan 0.000 0.468 229 A N 1.586 124.414 122.820 0.013 0.000 2.384 229 A HA 0.947 5.300 4.320 0.054 0.000 0.312 229 A C -1.276 176.320 177.584 0.021 0.000 1.113 229 A CA -0.929 51.125 52.037 0.029 0.000 0.779 229 A CB 2.083 21.087 19.000 0.007 0.000 1.307 229 A HN 0.942 nan 8.150 nan 0.000 0.436 230 M N 2.343 121.968 119.600 0.041 0.000 2.106 230 M HA 0.347 4.860 4.480 0.054 0.000 0.288 230 M C -0.680 175.654 176.300 0.057 0.000 0.941 230 M CA -0.573 54.747 55.300 0.033 0.000 0.934 230 M CB 1.711 34.327 32.600 0.026 0.000 1.551 230 M HN 0.607 nan 8.290 nan 0.000 0.437 231 R N 2.334 122.861 120.500 0.044 0.000 2.308 231 R HA 0.655 5.027 4.340 0.054 0.000 0.305 231 R C -0.469 175.880 176.300 0.081 0.000 1.053 231 R CA -0.302 55.842 56.100 0.073 0.000 0.957 231 R CB 1.161 31.489 30.300 0.045 0.000 1.022 231 R HN 0.633 nan 8.270 nan 0.000 0.461 232 V N 0.051 120.026 119.914 0.102 0.000 3.141 232 V HA 0.556 4.708 4.120 0.054 0.000 0.312 232 V C -2.439 173.742 176.094 0.145 0.000 1.157 232 V CA -2.614 59.742 62.300 0.094 0.000 1.041 232 V CB 2.380 34.235 31.823 0.054 0.000 1.071 232 V HN 0.451 nan 8.190 nan 0.000 0.441 233 P HA 0.191 nan 4.420 nan 0.000 0.246 233 P C -0.178 177.185 177.300 0.104 0.000 1.675 233 P CA 0.528 63.766 63.100 0.230 0.000 0.908 233 P CB -0.963 30.832 31.700 0.157 0.000 1.890 234 T N -3.505 110.977 114.554 -0.122 0.000 2.876 234 T HA 0.435 4.817 4.350 0.054 0.000 0.289 234 T C -2.283 171.922 174.700 -0.824 0.000 1.014 234 T CA -2.454 59.474 62.100 -0.286 0.000 0.986 234 T CB 2.551 71.323 68.868 -0.160 0.000 1.021 234 T HN -0.173 nan 8.240 nan 0.000 0.458 235 P HA 0.122 nan 4.420 nan 0.000 0.227 235 P C -0.048 177.004 177.300 -0.413 0.000 1.161 235 P CA 0.499 63.154 63.100 -0.741 0.000 0.788 235 P CB 0.119 31.662 31.700 -0.261 0.000 0.822 236 N N -1.408 117.116 118.700 -0.295 0.000 2.815 236 N HA 0.339 5.112 4.740 0.054 0.000 0.253 236 N C -1.976 173.434 175.510 -0.167 0.000 1.202 236 N CA -0.275 52.664 53.050 -0.184 0.000 0.925 236 N CB 1.212 39.615 38.487 -0.139 0.000 1.622 236 N HN -0.273 nan 8.380 nan 0.000 0.497 237 V N 0.355 120.161 119.914 -0.179 0.000 3.224 237 V HA -0.013 4.139 4.120 0.054 0.000 0.465 237 V C -0.797 175.125 176.094 -0.286 0.000 0.682 237 V CA -0.245 61.948 62.300 -0.178 0.000 2.005 237 V CB -1.099 30.698 31.823 -0.045 0.000 2.469 237 V HN 0.811 nan 8.190 nan 0.000 0.497 238 S N 1.849 117.243 115.700 -0.509 0.000 2.661 238 S HA 0.921 5.424 4.470 0.054 0.000 0.285 238 S C -0.755 173.566 174.600 -0.466 0.000 1.138 238 S CA -0.372 57.418 58.200 -0.682 0.000 0.855 238 S CB 2.557 64.913 63.200 -1.406 0.000 1.136 238 S HN 1.661 nan 8.310 nan 0.000 0.484 239 V N 1.639 121.398 119.914 -0.258 0.000 2.733 239 V HA 0.627 4.780 4.120 0.054 0.000 0.306 239 V C -1.330 174.779 176.094 0.025 0.000 1.084 239 V CA -0.448 61.734 62.300 -0.197 0.000 0.905 239 V CB 1.843 33.261 31.823 -0.675 0.000 1.010 239 V HN 0.697 nan 8.190 nan 0.000 0.424 240 V N 5.211 125.182 119.914 0.096 0.000 2.439 240 V HA 0.479 4.631 4.120 0.054 0.000 0.282 240 V C -0.484 175.601 176.094 -0.014 0.000 1.039 240 V CA -0.298 62.061 62.300 0.099 0.000 0.913 240 V CB 1.827 33.747 31.823 0.162 0.000 0.983 240 V HN 0.966 nan 8.190 nan 0.000 0.460 241 D N 4.635 125.034 120.400 -0.001 0.000 2.464 241 D HA 0.368 5.040 4.640 0.054 0.000 0.243 241 D C -0.929 175.394 176.300 0.039 0.000 1.104 241 D CA -0.323 53.662 54.000 -0.025 0.000 0.883 241 D CB 1.266 42.032 40.800 -0.057 0.000 1.050 241 D HN 0.340 nan 8.370 nan 0.000 0.524 242 L N 4.319 125.597 121.223 0.092 0.000 2.296 242 L HA 0.573 4.946 4.340 0.054 0.000 0.286 242 L C -1.339 175.575 176.870 0.072 0.000 1.023 242 L CA -0.609 54.301 54.840 0.118 0.000 0.812 242 L CB 1.711 43.929 42.059 0.265 0.000 1.223 242 L HN 0.171 nan 8.230 nan 0.000 0.421 243 V N 5.350 125.291 119.914 0.045 0.000 2.357 243 V HA 0.851 5.004 4.120 0.054 0.000 0.284 243 V C 0.076 176.191 176.094 0.036 0.000 1.018 243 V CA -0.210 62.106 62.300 0.028 0.000 0.841 243 V CB 1.009 32.839 31.823 0.011 0.000 0.991 243 V HN 0.958 nan 8.190 nan 0.000 0.437 244 A N 3.997 126.842 122.820 0.042 0.000 2.386 244 A HA 0.785 5.138 4.320 0.054 0.000 0.311 244 A C -0.472 177.135 177.584 0.037 0.000 1.068 244 A CA -0.670 51.396 52.037 0.048 0.000 0.743 244 A CB 1.352 20.402 19.000 0.083 0.000 1.258 244 A HN 0.630 nan 8.150 nan 0.000 0.429 245 E N 1.308 121.530 120.200 0.036 0.000 2.223 245 E HA 0.380 4.763 4.350 0.054 0.000 0.282 245 E C -0.943 175.689 176.600 0.053 0.000 1.046 245 E CA -0.163 56.256 56.400 0.032 0.000 0.857 245 E CB 1.120 30.837 29.700 0.028 0.000 1.055 245 E HN 0.445 nan 8.360 nan 0.000 0.409 246 L N 2.501 123.753 121.223 0.048 0.000 2.365 246 L HA 0.218 4.591 4.340 0.054 0.000 0.267 246 L C 1.571 178.484 176.870 0.072 0.000 1.033 246 L CA 0.054 54.943 54.840 0.081 0.000 0.802 246 L CB 0.821 42.920 42.059 0.066 0.000 1.267 246 L HN 0.544 nan 8.230 nan 0.000 0.457 247 E N -0.242 120.017 120.200 0.099 0.000 2.140 247 E HA 0.015 4.397 4.350 0.054 0.000 0.191 247 E C -0.223 176.415 176.600 0.063 0.000 0.973 247 E CA 0.740 57.182 56.400 0.071 0.000 0.829 247 E CB 0.389 30.125 29.700 0.060 0.000 0.781 247 E HN 0.449 nan 8.360 nan 0.000 0.466 248 K N 0.667 121.122 120.400 0.092 0.000 2.168 248 K HA 0.293 4.646 4.320 0.054 0.000 0.239 248 K C -0.169 176.451 176.600 0.033 0.000 0.999 248 K CA -0.623 55.711 56.287 0.078 0.000 0.900 248 K CB 1.025 33.607 32.500 0.136 0.000 1.111 248 K HN -0.146 nan 8.250 nan 0.000 0.452 249 E N 1.813 122.021 120.200 0.014 0.000 2.200 249 E HA 0.222 4.605 4.350 0.054 0.000 0.283 249 E C -0.547 176.020 176.600 -0.054 0.000 1.015 249 E CA -0.362 56.025 56.400 -0.022 0.000 0.819 249 E CB 1.564 31.258 29.700 -0.011 0.000 1.081 249 E HN 0.414 nan 8.360 nan 0.000 0.397 250 V N -0.199 119.643 119.914 -0.120 0.000 3.158 250 V HA 0.691 4.843 4.120 0.054 0.000 0.311 250 V C 0.033 176.045 176.094 -0.137 0.000 1.181 250 V CA -0.996 61.190 62.300 -0.190 0.000 1.054 250 V CB 1.633 33.171 31.823 -0.474 0.000 1.085 250 V HN 0.708 nan 8.190 nan 0.000 0.446 251 T N -2.190 112.289 114.554 -0.124 0.000 2.950 251 T HA 0.583 4.966 4.350 0.054 0.000 0.288 251 T C 0.796 175.441 174.700 -0.092 0.000 1.035 251 T CA -0.108 61.945 62.100 -0.080 0.000 1.028 251 T CB 1.639 70.484 68.868 -0.039 0.000 1.109 251 T HN 0.598 nan 8.240 nan 0.000 0.514 252 V N 1.511 121.389 119.914 -0.060 0.000 2.343 252 V HA -0.138 4.015 4.120 0.054 0.000 0.247 252 V C 2.566 178.648 176.094 -0.019 0.000 1.051 252 V CA 2.204 64.476 62.300 -0.047 0.000 1.036 252 V CB -0.995 30.812 31.823 -0.028 0.000 0.654 252 V HN 0.945 nan 8.190 nan 0.000 0.451 253 E N -0.078 120.117 120.200 -0.008 0.000 2.110 253 E HA -0.215 4.167 4.350 0.054 0.000 0.193 253 E C 2.108 178.721 176.600 0.021 0.000 0.988 253 E CA 1.346 57.756 56.400 0.016 0.000 0.804 253 E CB -0.230 29.479 29.700 0.014 0.000 0.745 253 E HN 0.670 nan 8.360 nan 0.000 0.458 254 E N 0.251 120.449 120.200 -0.003 0.000 2.047 254 E HA -0.141 4.241 4.350 0.054 0.000 0.191 254 E C 2.127 178.773 176.600 0.078 0.000 0.987 254 E CA 1.241 57.660 56.400 0.032 0.000 0.799 254 E CB -0.030 29.669 29.700 -0.003 0.000 0.752 254 E HN 0.060 nan 8.360 nan 0.000 0.449 255 V N 1.811 121.699 119.914 -0.044 0.000 2.255 255 V HA -0.334 3.818 4.120 0.054 0.000 0.247 255 V C 1.810 177.995 176.094 0.151 0.000 1.051 255 V CA 2.193 64.499 62.300 0.010 0.000 1.018 255 V CB -0.732 31.006 31.823 -0.142 0.000 0.641 255 V HN 0.303 nan 8.190 nan 0.000 0.445 256 N N 0.098 118.871 118.700 0.122 0.000 2.149 256 N HA -0.153 4.620 4.740 0.054 0.000 0.188 256 N C 1.833 177.410 175.510 0.112 0.000 1.019 256 N CA 1.157 54.339 53.050 0.219 0.000 0.857 256 N CB -0.254 38.384 38.487 0.252 0.000 0.997 256 N HN 0.519 nan 8.380 nan 0.000 0.426 257 A N 0.920 123.776 122.820 0.060 0.000 1.968 257 A HA 0.143 4.495 4.320 0.054 0.000 0.217 257 A C 2.283 179.862 177.584 -0.009 0.000 1.169 257 A CA 1.246 53.270 52.037 -0.023 0.000 0.638 257 A CB -0.504 18.502 19.000 0.009 0.000 0.812 257 A HN 0.325 nan 8.150 nan 0.000 0.446 258 A N 0.151 123.032 122.820 0.101 0.000 1.877 258 A HA -0.034 4.318 4.320 0.054 0.000 0.216 258 A C 2.139 179.764 177.584 0.068 0.000 1.186 258 A CA 1.485 53.587 52.037 0.108 0.000 0.620 258 A CB -0.638 18.520 19.000 0.262 0.000 0.822 258 A HN 0.461 nan 8.150 nan 0.000 0.443 259 L N -0.524 120.767 121.223 0.113 0.000 2.046 259 L HA -0.190 4.182 4.340 0.054 0.000 0.208 259 L C 2.644 179.521 176.870 0.013 0.000 1.077 259 L CA 1.954 56.871 54.840 0.129 0.000 0.747 259 L CB -0.475 41.727 42.059 0.237 0.000 0.896 259 L HN 0.453 nan 8.230 nan 0.000 0.432 260 K N 0.582 120.815 120.400 -0.278 0.000 2.097 260 K HA -0.168 4.184 4.320 0.054 0.000 0.205 260 K C 2.141 178.592 176.600 -0.247 0.000 1.050 260 K CA 1.260 57.186 56.287 -0.602 0.000 0.938 260 K CB -0.040 31.767 32.500 -1.155 0.000 0.718 260 K HN 0.266 nan 8.250 nan 0.000 0.442 261 A N 1.128 123.855 122.820 -0.154 0.000 1.898 261 A HA -0.074 4.279 4.320 0.054 0.000 0.216 261 A C 2.323 179.879 177.584 -0.047 0.000 1.181 261 A CA 1.775 53.762 52.037 -0.084 0.000 0.620 261 A CB -0.713 18.253 19.000 -0.058 0.000 0.819 261 A HN 0.472 nan 8.150 nan 0.000 0.442 262 A N -0.169 122.636 122.820 -0.024 0.000 1.898 262 A HA 0.199 4.552 4.320 0.054 0.000 0.216 262 A C 2.483 180.077 177.584 0.017 0.000 1.181 262 A CA 1.952 53.991 52.037 0.004 0.000 0.620 262 A CB -0.973 18.046 19.000 0.031 0.000 0.819 262 A HN 1.051 nan 8.150 nan 0.000 0.442 263 A N -0.324 122.511 122.820 0.026 0.000 1.972 263 A HA -0.141 4.211 4.320 0.054 0.000 0.219 263 A C 1.853 179.454 177.584 0.028 0.000 1.169 263 A CA 1.658 53.726 52.037 0.052 0.000 0.635 263 A CB -0.383 18.680 19.000 0.105 0.000 0.810 263 A HN 0.637 nan 8.150 nan 0.000 0.446 264 E N -1.119 119.078 120.200 -0.005 0.000 2.400 264 E HA 0.148 4.530 4.350 0.054 0.000 0.195 264 E C 1.555 178.151 176.600 -0.006 0.000 1.012 264 E CA 0.273 56.668 56.400 -0.008 0.000 0.875 264 E CB 0.184 29.866 29.700 -0.030 0.000 0.859 264 E HN 0.579 nan 8.360 nan 0.000 0.498 265 G N 0.799 109.595 108.800 -0.007 0.000 2.930 265 G HA2 -0.033 3.959 3.960 0.054 0.000 0.209 265 G HA3 -0.033 3.959 3.960 0.054 0.000 0.209 265 G C 0.723 175.623 174.900 -0.000 0.000 2.018 265 G CA -0.172 44.925 45.100 -0.006 0.000 0.751 265 G HN -0.051 nan 8.290 nan 0.000 0.770 266 E N 0.756 120.954 120.200 -0.003 0.000 2.072 266 E HA -0.177 4.206 4.350 0.054 0.000 0.218 266 E C 2.204 178.806 176.600 0.003 0.000 1.051 266 E CA 1.321 57.720 56.400 -0.002 0.000 0.880 266 E CB -0.798 28.899 29.700 -0.004 0.000 0.783 266 E HN 0.330 nan 8.360 nan 0.000 0.473 267 L N 0.531 121.760 121.223 0.010 0.000 2.645 267 L HA 0.061 4.433 4.340 0.054 0.000 0.235 267 L C 0.848 177.732 176.870 0.023 0.000 1.150 267 L CA -0.196 54.655 54.840 0.018 0.000 0.911 267 L CB -0.339 41.740 42.059 0.033 0.000 1.077 267 L HN 0.023 nan 8.230 nan 0.000 0.438 268 K N 1.047 121.458 120.400 0.019 0.000 2.504 268 K HA 0.006 4.358 4.320 0.054 0.000 0.278 268 K C 1.240 177.852 176.600 0.021 0.000 1.025 268 K CA 1.041 57.341 56.287 0.022 0.000 1.093 268 K CB 0.170 32.679 32.500 0.016 0.000 0.873 268 K HN 0.316 nan 8.250 nan 0.000 0.483 269 G N 3.469 112.285 108.800 0.027 0.000 2.225 269 G HA2 -0.268 3.724 3.960 0.054 0.000 0.254 269 G HA3 -0.268 3.724 3.960 0.054 0.000 0.254 269 G C 0.686 175.600 174.900 0.022 0.000 0.988 269 G CA 0.409 45.521 45.100 0.021 0.000 0.625 269 G HN 0.635 nan 8.290 nan 0.000 0.527 270 I N -0.939 119.648 120.570 0.029 0.000 3.366 270 I HA 0.415 4.617 4.170 0.054 0.000 0.267 270 I C 0.686 176.839 176.117 0.059 0.000 1.149 270 I CA 0.059 61.377 61.300 0.030 0.000 1.436 270 I CB 0.344 38.350 38.000 0.010 0.000 1.379 270 I HN 0.143 nan 8.210 nan 0.000 0.460 271 L N 1.254 122.520 121.223 0.073 0.000 2.313 271 L HA 0.775 5.147 4.340 0.054 0.000 0.283 271 L C -0.327 176.611 176.870 0.113 0.000 1.013 271 L CA -0.252 54.652 54.840 0.107 0.000 0.816 271 L CB 1.126 43.257 42.059 0.120 0.000 1.236 271 L HN 0.089 nan 8.230 nan 0.000 0.419 272 A N 4.167 127.070 122.820 0.138 0.000 2.437 272 A HA 0.757 5.110 4.320 0.054 0.000 0.292 272 A C -2.010 175.708 177.584 0.223 0.000 1.173 272 A CA -0.489 51.646 52.037 0.162 0.000 0.785 272 A CB 1.226 20.314 19.000 0.147 0.000 1.351 272 A HN 0.710 nan 8.150 nan 0.000 0.431 273 Y N 0.151 120.495 120.300 0.073 0.000 2.433 273 Y HA 0.604 5.188 4.550 0.056 0.000 0.337 273 Y C -0.407 175.544 175.900 0.084 0.000 1.026 273 Y CA -0.213 57.925 58.100 0.065 0.000 1.037 273 Y CB 1.976 40.462 38.460 0.043 0.000 1.245 273 Y HN 0.797 nan 8.280 nan 0.000 0.443 274 S N 4.057 119.573 115.700 -0.306 0.000 2.538 274 S HA 0.404 4.906 4.470 0.054 0.000 0.288 274 S C -0.557 173.908 174.600 -0.226 0.000 1.108 274 S CA -0.585 57.548 58.200 -0.111 0.000 0.971 274 S CB 1.361 64.611 63.200 0.082 0.000 1.041 274 S HN 0.884 nan 8.310 nan 0.000 0.483 275 E N 1.858 122.013 120.200 -0.076 0.000 2.499 275 E HA 0.165 4.548 4.350 0.054 0.000 0.199 275 E C -0.385 176.213 176.600 -0.004 0.000 1.016 275 E CA -0.135 56.237 56.400 -0.046 0.000 0.933 275 E CB 0.487 30.207 29.700 0.033 0.000 1.050 275 E HN 0.575 nan 8.360 nan 0.000 0.462 276 E N 2.024 122.226 120.200 0.005 0.000 2.277 276 E HA 0.163 4.546 4.350 0.054 0.000 0.274 276 E C -2.240 174.378 176.600 0.029 0.000 1.022 276 E CA -2.167 54.236 56.400 0.005 0.000 0.853 276 E CB 1.136 30.825 29.700 -0.020 0.000 1.086 276 E HN -0.032 nan 8.360 nan 0.000 0.397 277 P HA 0.237 nan 4.420 nan 0.000 0.232 277 P C -0.377 176.945 177.300 0.036 0.000 1.814 277 P CA 0.053 63.181 63.100 0.047 0.000 1.085 277 P CB 0.000 31.717 31.700 0.028 0.000 1.901 278 L N 2.107 123.366 121.223 0.059 0.000 2.416 278 L HA 0.664 5.036 4.340 0.054 0.000 0.263 278 L C 0.958 177.814 176.870 -0.023 0.000 1.065 278 L CA -1.246 53.564 54.840 -0.049 0.000 0.798 278 L CB 1.531 43.488 42.059 -0.171 0.000 1.267 278 L HN 0.057 nan 8.230 nan 0.000 0.467 279 V N -2.932 116.870 119.914 -0.187 0.000 3.126 279 V HA 0.392 4.545 4.120 0.054 0.000 0.314 279 V C 0.856 176.679 176.094 -0.451 0.000 1.138 279 V CA -0.001 62.202 62.300 -0.161 0.000 1.034 279 V CB 1.520 33.321 31.823 -0.037 0.000 1.075 279 V HN 0.912 nan 8.190 nan 0.000 0.442 280 S N 0.862 116.380 115.700 -0.304 0.000 2.365 280 S HA -0.215 4.288 4.470 0.054 0.000 0.225 280 S C 1.740 176.229 174.600 -0.186 0.000 1.039 280 S CA 1.692 59.740 58.200 -0.254 0.000 1.033 280 S CB -0.727 62.535 63.200 0.104 0.000 0.887 280 S HN 0.822 nan 8.310 nan 0.000 0.447 281 R N 1.509 121.919 120.500 -0.150 0.000 2.152 281 R HA -0.021 4.351 4.340 0.054 0.000 0.232 281 R C 1.420 177.602 176.300 -0.197 0.000 1.117 281 R CA 1.302 57.319 56.100 -0.140 0.000 0.981 281 R CB -0.879 29.354 30.300 -0.112 0.000 0.870 281 R HN 0.582 nan 8.270 nan 0.000 0.451 282 D N -0.439 119.780 120.400 -0.302 0.000 2.310 282 D HA -0.128 4.545 4.640 0.054 0.000 0.212 282 D C 0.971 176.899 176.300 -0.620 0.000 0.965 282 D CA 1.027 54.754 54.000 -0.455 0.000 0.879 282 D CB -0.050 40.407 40.800 -0.570 0.000 0.921 282 D HN 0.323 nan 8.370 nan 0.000 0.510 283 Y N 0.018 120.122 120.300 -0.328 0.000 2.457 283 Y HA 0.121 4.701 4.550 0.050 0.000 0.263 283 Y C 0.622 176.450 175.900 -0.120 0.000 1.164 283 Y CA -0.677 57.279 58.100 -0.240 0.000 1.274 283 Y CB -0.174 38.112 38.460 -0.290 0.000 1.097 283 Y HN -0.228 nan 8.280 nan 0.000 0.523 284 N N 1.011 119.694 118.700 -0.029 0.000 2.434 284 N HA 0.229 5.001 4.740 0.054 0.000 0.268 284 N C 1.014 176.557 175.510 0.055 0.000 1.256 284 N CA 1.533 54.591 53.050 0.013 0.000 0.914 284 N CB 0.271 38.727 38.487 -0.052 0.000 1.088 284 N HN 0.513 nan 8.380 nan 0.000 0.478 285 G N 1.593 110.479 108.800 0.142 0.000 2.175 285 G HA2 -0.264 3.728 3.960 0.054 0.000 0.244 285 G HA3 -0.264 3.728 3.960 0.054 0.000 0.244 285 G C 0.179 175.090 174.900 0.019 0.000 0.982 285 G CA 0.242 45.400 45.100 0.096 0.000 0.641 285 G HN 0.813 nan 8.290 nan 0.000 0.527 286 S N 0.859 116.586 115.700 0.045 0.000 2.515 286 S HA 0.428 4.931 4.470 0.054 0.000 0.285 286 S C 1.772 176.366 174.600 -0.009 0.000 1.265 286 S CA 1.282 59.512 58.200 0.051 0.000 1.079 286 S CB 0.702 64.019 63.200 0.195 0.000 0.877 286 S HN 1.257 nan 8.310 nan 0.000 0.493 287 T N 2.241 116.723 114.554 -0.120 0.000 3.107 287 T HA 0.181 4.563 4.350 0.054 0.000 0.249 287 T C 0.750 175.383 174.700 -0.113 0.000 1.096 287 T CA 0.270 62.200 62.100 -0.284 0.000 1.012 287 T CB -0.630 67.802 68.868 -0.728 0.000 0.977 287 T HN 0.574 nan 8.240 nan 0.000 0.527 288 V N -0.742 119.170 119.914 -0.004 0.000 3.336 288 V HA 0.527 4.679 4.120 0.054 0.000 0.304 288 V C 1.349 177.495 176.094 0.087 0.000 1.073 288 V CA -0.373 61.953 62.300 0.043 0.000 1.074 288 V CB 0.912 32.780 31.823 0.074 0.000 1.161 288 V HN 0.179 nan 8.190 nan 0.000 0.460 289 S N -0.017 115.733 115.700 0.084 0.000 2.425 289 S HA 0.153 4.655 4.470 0.054 0.000 0.225 289 S C 0.858 175.530 174.600 0.121 0.000 1.024 289 S CA 1.030 59.287 58.200 0.095 0.000 0.951 289 S CB 0.003 63.229 63.200 0.044 0.000 0.796 289 S HN 0.953 nan 8.310 nan 0.000 0.498 290 S N 0.461 116.238 115.700 0.128 0.000 2.592 290 S HA 0.462 4.964 4.470 0.054 0.000 0.275 290 S C -1.382 173.298 174.600 0.134 0.000 1.169 290 S CA -0.532 57.757 58.200 0.149 0.000 0.958 290 S CB 1.632 64.940 63.200 0.180 0.000 1.095 290 S HN 0.074 nan 8.310 nan 0.000 0.471 291 T N 5.440 120.059 114.554 0.109 0.000 2.864 291 T HA 0.397 4.780 4.350 0.054 0.000 0.310 291 T C -0.063 174.650 174.700 0.022 0.000 1.040 291 T CA -0.501 61.658 62.100 0.098 0.000 0.977 291 T CB 0.223 69.176 68.868 0.141 0.000 0.976 291 T HN 0.526 nan 8.240 nan 0.000 0.459 292 I N 3.024 123.576 120.570 -0.030 0.000 2.668 292 I HA 0.051 4.254 4.170 0.054 0.000 0.285 292 I C 0.851 176.858 176.117 -0.183 0.000 1.168 292 I CA -0.105 61.089 61.300 -0.177 0.000 1.424 292 I CB 0.019 37.931 38.000 -0.146 0.000 1.377 292 I HN 0.696 nan 8.210 nan 0.000 0.560 293 D N 5.362 125.658 120.400 -0.174 0.000 2.522 293 D HA 0.386 5.059 4.640 0.054 0.000 0.218 293 D C 1.179 177.372 176.300 -0.177 0.000 1.149 293 D CA -0.113 53.846 54.000 -0.068 0.000 0.981 293 D CB 0.788 41.545 40.800 -0.071 0.000 1.041 293 D HN 0.632 nan 8.370 nan 0.000 0.518 294 A N 3.417 126.059 122.820 -0.296 0.000 1.978 294 A HA -0.155 4.197 4.320 0.054 0.000 0.220 294 A C 2.008 179.517 177.584 -0.125 0.000 1.170 294 A CA 0.913 52.770 52.037 -0.300 0.000 0.636 294 A CB -0.483 18.178 19.000 -0.566 0.000 0.810 294 A HN 0.679 nan 8.150 nan 0.000 0.448 295 L N -0.307 120.866 121.223 -0.082 0.000 2.353 295 L HA -0.105 4.267 4.340 0.054 0.000 0.220 295 L C 2.093 178.939 176.870 -0.039 0.000 1.133 295 L CA 1.147 55.966 54.840 -0.035 0.000 0.798 295 L CB -0.262 41.794 42.059 -0.005 0.000 0.922 295 L HN 0.282 nan 8.230 nan 0.000 0.445 296 S N -1.730 113.931 115.700 -0.065 0.000 2.548 296 S HA 0.026 4.528 4.470 0.054 0.000 0.215 296 S C 0.874 175.426 174.600 -0.081 0.000 0.976 296 S CA -0.076 58.079 58.200 -0.075 0.000 0.908 296 S CB -0.001 63.132 63.200 -0.112 0.000 0.781 296 S HN 0.340 nan 8.310 nan 0.000 0.519 297 T N 3.116 117.622 114.554 -0.080 0.000 2.934 297 T HA 0.276 4.658 4.350 0.054 0.000 0.306 297 T C -0.319 174.350 174.700 -0.052 0.000 1.042 297 T CA 0.570 62.628 62.100 -0.070 0.000 1.145 297 T CB 0.295 69.132 68.868 -0.052 0.000 0.982 297 T HN 0.281 nan 8.240 nan 0.000 0.544 298 M N 3.206 122.774 119.600 -0.053 0.000 2.433 298 M HA 0.608 5.120 4.480 0.054 0.000 0.290 298 M C -1.990 174.281 176.300 -0.047 0.000 1.173 298 M CA -0.733 54.540 55.300 -0.044 0.000 0.905 298 M CB 1.813 34.389 32.600 -0.041 0.000 1.692 298 M HN 0.382 nan 8.290 nan 0.000 0.462 299 V N 5.014 124.900 119.914 -0.046 0.000 2.735 299 V HA 0.636 4.788 4.120 0.054 0.000 0.310 299 V C -0.814 175.257 176.094 -0.039 0.000 1.061 299 V CA -0.597 61.672 62.300 -0.052 0.000 0.913 299 V CB 2.281 34.062 31.823 -0.069 0.000 1.005 299 V HN 0.788 nan 8.190 nan 0.000 0.428 300 I N 2.669 123.218 120.570 -0.035 0.000 2.498 300 I HA 0.468 4.671 4.170 0.054 0.000 0.290 300 I C -0.017 176.086 176.117 -0.025 0.000 1.032 300 I CA -0.390 60.895 61.300 -0.025 0.000 1.073 300 I CB 1.922 39.910 38.000 -0.019 0.000 1.251 300 I HN 0.631 nan 8.210 nan 0.000 0.426 301 D N 4.549 124.937 120.400 -0.021 0.000 3.012 301 D HA -0.197 4.476 4.640 0.054 0.000 0.222 301 D C 1.282 177.568 176.300 -0.023 0.000 1.167 301 D CA 1.688 55.677 54.000 -0.018 0.000 0.854 301 D CB -0.782 40.010 40.800 -0.013 0.000 1.107 301 D HN 1.151 nan 8.370 nan 0.000 0.421 302 G N -0.553 108.227 108.800 -0.034 0.000 2.238 302 G HA2 -0.431 3.561 3.960 0.054 0.000 0.270 302 G HA3 -0.431 3.561 3.960 0.054 0.000 0.270 302 G C 1.289 176.157 174.900 -0.054 0.000 0.977 302 G CA 1.287 46.360 45.100 -0.046 0.000 0.639 302 G HN 0.424 nan 8.290 nan 0.000 0.544 303 K N -1.062 119.315 120.400 -0.038 0.000 2.387 303 K HA 0.349 4.701 4.320 0.054 0.000 0.197 303 K C 1.200 177.785 176.600 -0.025 0.000 1.127 303 K CA 0.291 56.562 56.287 -0.028 0.000 0.950 303 K CB 0.278 32.773 32.500 -0.009 0.000 1.017 303 K HN 0.542 nan 8.250 nan 0.000 0.519 304 M N 1.904 121.488 119.600 -0.025 0.000 2.180 304 M HA 0.261 4.774 4.480 0.054 0.000 0.350 304 M C -1.162 175.120 176.300 -0.029 0.000 1.125 304 M CA -0.398 54.892 55.300 -0.017 0.000 1.031 304 M CB 1.434 34.028 32.600 -0.010 0.000 1.623 304 M HN -0.224 nan 8.290 nan 0.000 0.451 305 V N 5.477 125.377 119.914 -0.022 0.000 2.715 305 V HA 0.601 4.754 4.120 0.054 0.000 0.310 305 V C -1.261 174.827 176.094 -0.010 0.000 1.054 305 V CA -0.670 61.611 62.300 -0.031 0.000 0.928 305 V CB 2.317 34.109 31.823 -0.051 0.000 1.007 305 V HN 0.943 nan 8.190 nan 0.000 0.437 306 K N 4.571 124.956 120.400 -0.025 0.000 2.358 306 K HA 0.763 5.115 4.320 0.054 0.000 0.260 306 K C -1.973 174.594 176.600 -0.055 0.000 0.956 306 K CA -0.494 55.776 56.287 -0.028 0.000 0.834 306 K CB 1.873 34.350 32.500 -0.039 0.000 1.102 306 K HN 0.529 nan 8.250 nan 0.000 0.431 307 V N 4.250 124.126 119.914 -0.064 0.000 2.588 307 V HA 0.419 4.571 4.120 0.054 0.000 0.304 307 V C -0.796 175.151 176.094 -0.246 0.000 1.042 307 V CA -0.954 61.235 62.300 -0.185 0.000 0.877 307 V CB 1.922 33.594 31.823 -0.252 0.000 0.996 307 V HN 0.537 nan 8.190 nan 0.000 0.425 308 V N 3.140 122.860 119.914 -0.323 0.000 2.495 308 V HA 0.725 4.878 4.120 0.054 0.000 0.298 308 V C -0.101 175.719 176.094 -0.458 0.000 1.031 308 V CA -0.188 61.902 62.300 -0.350 0.000 0.871 308 V CB 1.920 33.542 31.823 -0.335 0.000 0.988 308 V HN 0.886 nan 8.190 nan 0.000 0.432 309 S N 3.842 119.299 115.700 -0.404 0.000 2.575 309 S HA 0.632 5.134 4.470 0.054 0.000 0.278 309 S C -1.423 173.041 174.600 -0.226 0.000 1.139 309 S CA -0.596 57.412 58.200 -0.320 0.000 0.954 309 S CB 0.857 63.915 63.200 -0.235 0.000 1.054 309 S HN 0.546 nan 8.310 nan 0.000 0.483 310 W N 4.014 125.199 121.300 -0.192 0.000 2.303 310 W HA 0.593 5.280 4.660 0.046 0.000 0.334 310 W C -0.308 176.205 176.519 -0.011 0.000 1.197 310 W CA -0.321 56.858 57.345 -0.278 0.000 1.262 310 W CB 0.694 29.561 29.460 -0.989 0.000 1.153 310 W HN 0.683 nan 8.180 nan 0.000 0.596 311 Y N -0.303 120.053 120.300 0.094 0.000 2.436 311 Y HA 0.227 4.814 4.550 0.061 0.000 0.327 311 Y C -0.962 174.987 175.900 0.080 0.000 1.138 311 Y CA -1.646 56.499 58.100 0.075 0.000 1.042 311 Y CB 0.877 39.377 38.460 0.067 0.000 1.302 311 Y HN 0.280 nan 8.280 nan 0.000 0.439 312 D N 4.217 124.705 120.400 0.146 0.000 2.359 312 D HA -0.007 4.665 4.640 0.054 0.000 0.250 312 D C 0.717 177.089 176.300 0.120 0.000 1.264 312 D CA 0.134 54.187 54.000 0.088 0.000 0.911 312 D CB 0.566 41.451 40.800 0.141 0.000 1.056 312 D HN 0.872 nan 8.370 nan 0.000 0.499 313 N N 3.325 122.021 118.700 -0.007 0.000 2.364 313 N HA -0.184 4.588 4.740 0.054 0.000 0.183 313 N C 0.765 176.387 175.510 0.187 0.000 1.022 313 N CA 0.893 54.011 53.050 0.114 0.000 0.883 313 N CB 0.141 38.593 38.487 -0.059 0.000 0.965 313 N HN 0.546 nan 8.380 nan 0.000 0.438 314 E N 0.419 120.719 120.200 0.168 0.000 2.045 314 E HA -0.004 4.379 4.350 0.054 0.000 0.190 314 E C 1.762 178.476 176.600 0.190 0.000 0.968 314 E CA 1.282 57.794 56.400 0.187 0.000 0.813 314 E CB -0.087 29.745 29.700 0.220 0.000 0.780 314 E HN 0.319 nan 8.360 nan 0.000 0.455 315 T N 0.583 115.231 114.554 0.157 0.000 2.732 315 T HA -0.087 4.295 4.350 0.054 0.000 0.261 315 T C 1.950 176.789 174.700 0.231 0.000 1.040 315 T CA 1.208 63.398 62.100 0.151 0.000 1.145 315 T CB -0.633 68.275 68.868 0.066 0.000 0.866 315 T HN 0.322 nan 8.240 nan 0.000 0.427 316 G N -0.004 108.914 108.800 0.196 0.000 2.421 316 G HA2 -0.240 3.753 3.960 0.054 0.000 0.216 316 G HA3 -0.240 3.753 3.960 0.054 0.000 0.216 316 G C 1.404 176.422 174.900 0.196 0.000 1.171 316 G CA 0.733 45.938 45.100 0.174 0.000 0.775 316 G HN 0.512 nan 8.290 nan 0.000 0.543 317 Y N 1.962 122.347 120.300 0.142 0.000 2.128 317 Y HA -0.168 4.415 4.550 0.055 0.000 0.284 317 Y C 3.188 179.143 175.900 0.091 0.000 1.154 317 Y CA 2.008 60.175 58.100 0.111 0.000 1.149 317 Y CB -0.203 38.330 38.460 0.123 0.000 0.976 317 Y HN 0.231 nan 8.280 nan 0.000 0.505 318 S N -0.687 115.124 115.700 0.186 0.000 2.370 318 S HA -0.229 4.273 4.470 0.054 0.000 0.226 318 S C 1.786 176.357 174.600 -0.047 0.000 1.033 318 S CA 1.450 59.696 58.200 0.076 0.000 1.011 318 S CB -0.550 62.705 63.200 0.091 0.000 0.852 318 S HN 0.619 nan 8.310 nan 0.000 0.457 319 H N 0.576 119.623 119.070 -0.039 0.000 2.423 319 H HA 0.094 4.682 4.556 0.053 0.000 0.297 319 H C 2.187 177.456 175.328 -0.097 0.000 1.075 319 H CA 0.868 56.883 56.048 -0.055 0.000 1.342 319 H CB 0.121 29.866 29.762 -0.029 0.000 1.395 319 H HN 0.150 nan 8.280 nan 0.000 0.530 320 R N 0.599 121.070 120.500 -0.048 0.000 2.115 320 R HA -0.055 4.317 4.340 0.054 0.000 0.230 320 R C 2.404 178.569 176.300 -0.224 0.000 1.111 320 R CA 0.340 56.347 56.100 -0.155 0.000 0.976 320 R CB -0.767 29.396 30.300 -0.228 0.000 0.870 320 R HN 0.175 nan 8.270 nan 0.000 0.445 321 V N 0.592 120.341 119.914 -0.274 0.000 2.295 321 V HA -0.188 3.965 4.120 0.054 0.000 0.246 321 V C 2.518 178.529 176.094 -0.137 0.000 1.049 321 V CA 1.516 63.687 62.300 -0.214 0.000 1.024 321 V CB -0.456 31.275 31.823 -0.154 0.000 0.648 321 V HN 0.004 nan 8.190 nan 0.000 0.447 322 V N 0.201 120.037 119.914 -0.131 0.000 2.407 322 V HA -0.249 3.904 4.120 0.054 0.000 0.248 322 V C 2.258 178.303 176.094 -0.082 0.000 1.055 322 V CA 2.077 64.308 62.300 -0.115 0.000 1.049 322 V CB -0.738 30.989 31.823 -0.160 0.000 0.662 322 V HN 0.549 nan 8.190 nan 0.000 0.455 323 D N -0.030 120.327 120.400 -0.073 0.000 2.097 323 D HA -0.149 4.523 4.640 0.054 0.000 0.195 323 D C 1.962 178.239 176.300 -0.038 0.000 0.989 323 D CA 1.223 55.196 54.000 -0.046 0.000 0.827 323 D CB -0.364 40.403 40.800 -0.054 0.000 0.966 323 D HN 0.359 nan 8.370 nan 0.000 0.456 324 L N 0.875 122.048 121.223 -0.084 0.000 2.046 324 L HA -0.062 4.311 4.340 0.054 0.000 0.208 324 L C 2.087 178.929 176.870 -0.047 0.000 1.077 324 L CA 1.859 56.651 54.840 -0.081 0.000 0.747 324 L CB -0.869 41.109 42.059 -0.135 0.000 0.896 324 L HN -0.016 nan 8.230 nan 0.000 0.432 325 A N -0.256 122.523 122.820 -0.068 0.000 1.883 325 A HA -0.164 4.188 4.320 0.054 0.000 0.217 325 A C 2.465 180.023 177.584 -0.044 0.000 1.186 325 A CA 2.127 54.123 52.037 -0.068 0.000 0.624 325 A CB -1.331 17.623 19.000 -0.076 0.000 0.822 325 A HN 0.600 nan 8.150 nan 0.000 0.444 326 A N -1.893 120.913 122.820 -0.024 0.000 1.972 326 A HA -0.086 4.266 4.320 0.054 0.000 0.219 326 A C 2.123 179.721 177.584 0.023 0.000 1.169 326 A CA 1.709 53.742 52.037 -0.007 0.000 0.635 326 A CB -0.710 18.287 19.000 -0.005 0.000 0.810 326 A HN 0.741 nan 8.150 nan 0.000 0.446 327 Y N 0.212 120.459 120.300 -0.089 0.000 2.133 327 Y HA -0.125 4.458 4.550 0.055 0.000 0.287 327 Y C 2.047 177.890 175.900 -0.096 0.000 1.134 327 Y CA 1.585 59.634 58.100 -0.086 0.000 1.133 327 Y CB -0.315 38.075 38.460 -0.116 0.000 0.987 327 Y HN 0.242 nan 8.280 nan 0.000 0.502 328 I N 0.098 120.573 120.570 -0.159 0.000 2.127 328 I HA -0.403 3.800 4.170 0.054 0.000 0.241 328 I C 2.673 178.729 176.117 -0.101 0.000 1.075 328 I CA 1.461 62.598 61.300 -0.272 0.000 1.334 328 I CB -0.850 36.974 38.000 -0.293 0.000 1.040 328 I HN 0.377 nan 8.210 nan 0.000 0.405 329 A N 0.729 123.505 122.820 -0.074 0.000 1.903 329 A HA -0.315 4.037 4.320 0.054 0.000 0.219 329 A C 2.448 180.000 177.584 -0.054 0.000 1.191 329 A CA 2.736 54.746 52.037 -0.044 0.000 0.638 329 A CB -1.094 17.882 19.000 -0.040 0.000 0.823 329 A HN 0.581 nan 8.150 nan 0.000 0.451 330 S N -0.976 114.669 115.700 -0.091 0.000 2.442 330 S HA -0.094 4.409 4.470 0.054 0.000 0.236 330 S C 1.485 176.018 174.600 -0.112 0.000 1.007 330 S CA 1.338 59.480 58.200 -0.097 0.000 0.965 330 S CB -0.160 62.972 63.200 -0.113 0.000 0.773 330 S HN 0.438 nan 8.310 nan 0.000 0.504 331 K N 1.549 121.871 120.400 -0.131 0.000 2.444 331 K HA 0.308 4.661 4.320 0.054 0.000 0.193 331 K C 1.006 177.597 176.600 -0.015 0.000 1.024 331 K CA 0.586 56.827 56.287 -0.078 0.000 1.077 331 K CB -0.443 32.045 32.500 -0.020 0.000 0.833 331 K HN 0.623 nan 8.250 nan 0.000 0.517 332 G N 1.736 110.533 108.800 -0.005 0.000 3.190 332 G HA2 -0.168 3.824 3.960 0.054 0.000 0.686 332 G HA3 -0.168 3.824 3.960 0.054 0.000 0.686 332 G C -0.832 174.092 174.900 0.039 0.000 1.033 332 G CA -0.852 44.253 45.100 0.008 0.000 0.797 332 G HN 0.008 nan 8.290 nan 0.000 0.567 333 L N 0.000 121.243 121.223 0.033 0.000 2.949 333 L HA 0.000 4.373 4.340 0.054 0.000 0.249 333 L CA 0.000 54.868 54.840 0.046 0.000 0.813 333 L CB 0.000 42.075 42.059 0.026 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502