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 2ons_1_A DATA FIRST_RESID 29 DATA SEQUENCE GHMNVKLKVF HAGSLTEPMK AFKRAFEEKH PNVEVQTEAA GSAATIRKVT DATA SEQUENCE ELGRKADVIA TADYTLIQKM MYPEFANWTI MFAKNQIVLA YRNDSRYADE DATA SEQUENCE INSQNWYEIL KRPDVRFGFS NPNDDPCGYR SLMAIQLAEL YYNDPTIFDE DATA SEQUENCE LVAKNSNLRF SEDNGSYVLR MPSSERIEIN KSKIMIRSME MELIHLVESG DATA SEQUENCE ELDYFFIYKS VAKQHGFNFV ELPVEIDLSS PDYAELYSKV KVVLANGKEV DATA SEQUENCE TGKPIVYGIT IPKNAENREL AVEFVKLVIS EEGQEILREL GQEPLVPPRA DATA SEQUENCE DTAVPSLKAM VEVS 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 29 G C 0.000 174.932 174.900 0.054 0.000 0.946 29 G CA 0.000 45.133 45.100 0.056 0.000 0.502 30 H N -0.413 118.668 119.070 0.018 0.000 2.563 30 H HA 0.162 4.718 4.556 -0.002 0.000 0.272 30 H C 0.877 176.218 175.328 0.022 0.000 1.005 30 H CA 0.687 56.746 56.048 0.019 0.000 1.171 30 H CB 0.024 29.796 29.762 0.016 0.000 1.351 30 H HN 0.198 nan 8.280 nan 0.000 0.602 31 M N 1.289 120.644 119.600 -0.407 0.000 2.673 31 M HA 0.182 4.661 4.480 -0.002 0.000 0.334 31 M C -0.669 175.564 176.300 -0.111 0.000 1.211 31 M CA -0.021 55.100 55.300 -0.297 0.000 0.962 31 M CB 0.035 32.423 32.600 -0.354 0.000 1.343 31 M HN 0.134 nan 8.290 nan 0.000 0.511 32 N N 1.219 119.885 118.700 -0.057 0.000 2.648 32 N HA 0.273 5.013 4.740 -0.002 0.000 0.261 32 N C -0.882 174.636 175.510 0.014 0.000 1.138 32 N CA -0.028 53.017 53.050 -0.009 0.000 0.804 32 N CB 2.260 40.746 38.487 -0.002 0.000 1.237 32 N HN -0.078 nan 8.380 nan 0.000 0.532 33 V N 1.692 121.621 119.914 0.025 0.000 2.607 33 V HA 0.305 4.424 4.120 -0.002 0.000 0.289 33 V C 0.403 176.519 176.094 0.037 0.000 1.053 33 V CA -0.341 61.978 62.300 0.032 0.000 0.996 33 V CB 1.093 32.940 31.823 0.039 0.000 0.995 33 V HN 0.219 nan 8.190 nan 0.000 0.476 34 K N 4.129 124.541 120.400 0.021 0.000 2.307 34 K HA 0.535 4.854 4.320 -0.002 0.000 0.263 34 K C -0.965 175.619 176.600 -0.027 0.000 0.973 34 K CA -0.712 55.581 56.287 0.011 0.000 0.846 34 K CB 2.070 34.577 32.500 0.013 0.000 1.100 34 K HN 0.528 nan 8.250 nan 0.000 0.438 35 L N 2.942 124.131 121.223 -0.057 0.000 2.265 35 L HA 0.291 4.630 4.340 -0.002 0.000 0.289 35 L C -0.461 176.281 176.870 -0.214 0.000 1.033 35 L CA -0.056 54.686 54.840 -0.163 0.000 0.814 35 L CB 0.578 42.489 42.059 -0.247 0.000 1.203 35 L HN 0.364 nan 8.230 nan 0.000 0.423 36 K N 4.620 124.875 120.400 -0.242 0.000 2.262 36 K HA 0.500 4.819 4.320 -0.002 0.000 0.282 36 K C -1.236 175.103 176.600 -0.435 0.000 1.066 36 K CA -0.486 55.639 56.287 -0.270 0.000 0.901 36 K CB 1.390 33.706 32.500 -0.307 0.000 1.089 36 K HN 0.400 nan 8.250 nan 0.000 0.476 37 V N 5.487 125.240 119.914 -0.269 0.000 2.376 37 V HA 0.326 4.445 4.120 -0.002 0.000 0.287 37 V C -0.907 175.289 176.094 0.171 0.000 1.015 37 V CA -0.881 61.284 62.300 -0.226 0.000 0.834 37 V CB 0.421 32.041 31.823 -0.339 0.000 1.001 37 V HN 0.521 nan 8.190 nan 0.000 0.428 38 F N 4.773 124.706 119.950 -0.029 0.000 2.415 38 F HA 0.733 5.259 4.527 -0.001 0.000 0.348 38 F C 0.408 176.226 175.800 0.029 0.000 1.119 38 F CA -1.151 56.817 58.000 -0.053 0.000 1.069 38 F CB 0.942 39.895 39.000 -0.078 0.000 1.124 38 F HN 0.799 nan 8.300 nan 0.000 0.472 39 H N -0.428 118.776 119.070 0.224 0.000 3.008 39 H HA 0.796 5.351 4.556 -0.002 0.000 0.354 39 H C -0.878 174.542 175.328 0.153 0.000 1.252 39 H CA -1.526 54.635 56.048 0.187 0.000 1.117 39 H CB 0.663 30.557 29.762 0.219 0.000 1.857 39 H HN 0.738 nan 8.280 nan 0.000 0.547 40 A N 0.801 123.806 122.820 0.309 0.000 2.587 40 A HA 0.300 4.619 4.320 -0.002 0.000 0.235 40 A C 1.750 179.532 177.584 0.331 0.000 1.044 40 A CA 0.507 52.682 52.037 0.229 0.000 0.754 40 A CB -0.698 18.411 19.000 0.181 0.000 0.968 40 A HN 1.134 nan 8.150 nan 0.000 0.509 41 G N 1.150 110.075 108.800 0.208 0.000 2.440 41 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 41 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 41 G C 1.718 176.795 174.900 0.295 0.000 1.154 41 G CA 1.467 46.705 45.100 0.230 0.000 0.767 41 G HN 1.435 nan 8.290 nan 0.000 0.552 42 S N 0.030 115.910 115.700 0.301 0.000 2.547 42 S HA 0.139 4.608 4.470 -0.002 0.000 0.235 42 S C 1.843 176.590 174.600 0.246 0.000 0.980 42 S CA 0.432 58.806 58.200 0.290 0.000 0.941 42 S CB -0.158 63.203 63.200 0.268 0.000 0.763 42 S HN 0.271 nan 8.310 nan 0.000 0.532 43 L N 1.282 122.688 121.223 0.305 0.000 2.629 43 L HA 0.153 4.492 4.340 -0.002 0.000 0.230 43 L C 2.021 178.914 176.870 0.038 0.000 1.151 43 L CA 0.080 55.039 54.840 0.199 0.000 0.924 43 L CB -0.540 41.686 42.059 0.279 0.000 1.137 43 L HN 0.286 nan 8.230 nan 0.000 0.457 44 T N -0.461 114.202 114.554 0.181 0.000 2.652 44 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 44 T C 1.742 176.475 174.700 0.054 0.000 1.039 44 T CA 1.325 63.532 62.100 0.179 0.000 1.153 44 T CB 0.021 69.052 68.868 0.271 0.000 0.863 44 T HN 0.289 nan 8.240 nan 0.000 0.428 45 E N 0.609 120.838 120.200 0.050 0.000 2.072 45 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 45 E C -0.331 176.185 176.600 -0.140 0.000 0.985 45 E CA 1.168 57.553 56.400 -0.024 0.000 0.801 45 E CB -1.647 28.041 29.700 -0.020 0.000 0.750 45 E HN 0.393 nan 8.360 nan 0.000 0.452 46 P HA -0.101 nan 4.420 nan 0.000 0.216 46 P C 1.546 178.445 177.300 -0.668 0.000 1.150 46 P CA 1.186 63.980 63.100 -0.510 0.000 0.837 46 P CB -0.035 31.424 31.700 -0.402 0.000 0.786 47 M N -0.912 118.521 119.600 -0.278 0.000 2.213 47 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 47 M C 1.753 178.065 176.300 0.019 0.000 1.062 47 M CA 1.702 56.974 55.300 -0.046 0.000 1.105 47 M CB -1.123 31.340 32.600 -0.228 0.000 1.385 47 M HN 0.008 nan 8.290 nan 0.000 0.417 48 K N -0.032 120.347 120.400 -0.035 0.000 2.057 48 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 48 K C 2.081 178.685 176.600 0.007 0.000 1.049 48 K CA 1.536 57.833 56.287 0.017 0.000 0.931 48 K CB -0.189 32.312 32.500 0.002 0.000 0.714 48 K HN 0.289 nan 8.250 nan 0.000 0.440 49 A N 0.785 123.543 122.820 -0.104 0.000 1.897 49 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 49 A C 1.851 179.447 177.584 0.021 0.000 1.181 49 A CA 1.029 53.009 52.037 -0.096 0.000 0.620 49 A CB -0.533 18.338 19.000 -0.215 0.000 0.821 49 A HN 0.133 nan 8.150 nan 0.000 0.443 50 F N 0.561 120.541 119.950 0.049 0.000 2.134 50 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 50 F C 2.217 178.135 175.800 0.197 0.000 1.097 50 F CA 1.353 59.371 58.000 0.029 0.000 1.264 50 F CB -0.633 38.331 39.000 -0.059 0.000 1.001 50 F HN 0.284 nan 8.300 nan 0.000 0.479 51 K N 1.220 121.877 120.400 0.428 0.000 2.057 51 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 51 K C 2.374 179.155 176.600 0.303 0.000 1.049 51 K CA 1.816 58.330 56.287 0.379 0.000 0.931 51 K CB -0.153 32.496 32.500 0.249 0.000 0.714 51 K HN 0.332 nan 8.250 nan 0.000 0.440 52 R N 0.091 120.714 120.500 0.205 0.000 2.075 52 R HA -0.018 4.322 4.340 -0.002 0.000 0.232 52 R C 2.213 178.609 176.300 0.160 0.000 1.126 52 R CA 1.276 57.466 56.100 0.151 0.000 0.963 52 R CB -0.626 29.728 30.300 0.090 0.000 0.858 52 R HN 0.166 nan 8.270 nan 0.000 0.435 53 A N 0.815 123.744 122.820 0.181 0.000 1.930 53 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 53 A C 2.001 179.703 177.584 0.196 0.000 1.175 53 A CA 1.068 53.199 52.037 0.157 0.000 0.627 53 A CB -0.686 18.409 19.000 0.159 0.000 0.815 53 A HN 0.472 nan 8.150 nan 0.000 0.443 54 F N 0.819 120.864 119.950 0.159 0.000 2.146 54 F HA -0.089 4.437 4.527 -0.002 0.000 0.298 54 F C 2.220 178.161 175.800 0.235 0.000 1.096 54 F CA 1.993 60.127 58.000 0.222 0.000 1.275 54 F CB -0.148 39.047 39.000 0.325 0.000 1.008 54 F HN 0.335 nan 8.300 nan 0.000 0.480 55 E N -0.289 120.086 120.200 0.292 0.000 2.204 55 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 55 E C 2.048 178.675 176.600 0.046 0.000 0.989 55 E CA 1.027 57.529 56.400 0.170 0.000 0.824 55 E CB -0.258 29.556 29.700 0.190 0.000 0.756 55 E HN 0.572 nan 8.360 nan 0.000 0.477 56 E N 1.202 121.420 120.200 0.031 0.000 2.106 56 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 56 E C 1.938 178.479 176.600 -0.099 0.000 0.984 56 E CA 1.034 57.423 56.400 -0.017 0.000 0.806 56 E CB 0.179 29.878 29.700 -0.001 0.000 0.750 56 E HN -0.101 nan 8.360 nan 0.000 0.458 57 K N -0.171 120.122 120.400 -0.178 0.000 2.243 57 K HA -0.019 4.300 4.320 -0.002 0.000 0.201 57 K C 0.013 176.226 176.600 -0.645 0.000 1.051 57 K CA 0.843 56.900 56.287 -0.384 0.000 0.970 57 K CB 0.320 32.561 32.500 -0.432 0.000 0.755 57 K HN 0.142 nan 8.250 nan 0.000 0.465 58 H N -0.170 118.722 119.070 -0.296 0.000 2.380 58 H HA 0.229 4.784 4.556 -0.002 0.000 0.231 58 H C -2.233 173.035 175.328 -0.099 0.000 1.415 58 H CA -1.826 54.080 56.048 -0.236 0.000 1.433 58 H CB 1.492 31.017 29.762 -0.395 0.000 1.544 58 H HN 0.036 nan 8.280 nan 0.000 0.503 59 P HA -0.176 nan 4.420 nan 0.000 0.220 59 P C 1.381 178.702 177.300 0.034 0.000 1.144 59 P CA 1.158 64.266 63.100 0.012 0.000 0.800 59 P CB 0.293 31.985 31.700 -0.015 0.000 0.772 60 N N -1.262 117.463 118.700 0.043 0.000 2.322 60 N HA 0.010 4.749 4.740 -0.002 0.000 0.194 60 N C -0.320 175.228 175.510 0.062 0.000 1.126 60 N CA 0.228 53.300 53.050 0.036 0.000 0.845 60 N CB 0.033 38.530 38.487 0.017 0.000 0.976 60 N HN -0.025 nan 8.380 nan 0.000 0.475 61 V N 0.933 120.911 119.914 0.106 0.000 2.459 61 V HA 0.280 4.399 4.120 -0.002 0.000 0.295 61 V C -0.159 176.026 176.094 0.151 0.000 1.029 61 V CA -0.938 61.446 62.300 0.141 0.000 0.874 61 V CB 2.005 33.968 31.823 0.232 0.000 0.985 61 V HN 0.193 nan 8.190 nan 0.000 0.438 62 E N 3.600 123.868 120.200 0.113 0.000 2.113 62 E HA 0.460 4.809 4.350 -0.002 0.000 0.273 62 E C -1.379 175.275 176.600 0.090 0.000 0.924 62 E CA -0.540 55.922 56.400 0.104 0.000 0.764 62 E CB 1.873 31.615 29.700 0.069 0.000 1.104 62 E HN 0.491 nan 8.360 nan 0.000 0.406 63 V N 5.538 125.518 119.914 0.111 0.000 2.408 63 V HA 0.078 4.197 4.120 -0.002 0.000 0.267 63 V C 0.043 176.154 176.094 0.030 0.000 1.047 63 V CA -0.180 62.134 62.300 0.023 0.000 0.937 63 V CB 0.975 32.825 31.823 0.046 0.000 0.999 63 V HN 0.693 nan 8.190 nan 0.000 0.472 64 Q N 3.605 123.406 119.800 0.002 0.000 2.390 64 Q HA 0.370 4.709 4.340 -0.002 0.000 0.249 64 Q C 0.252 176.304 176.000 0.087 0.000 0.996 64 Q CA -0.334 55.501 55.803 0.053 0.000 0.899 64 Q CB 1.303 30.077 28.738 0.061 0.000 1.216 64 Q HN 0.884 nan 8.270 nan 0.000 0.465 65 T N 0.141 114.772 114.554 0.130 0.000 2.867 65 T HA 0.513 4.862 4.350 -0.002 0.000 0.282 65 T C -0.208 174.599 174.700 0.178 0.000 1.000 65 T CA -0.837 61.397 62.100 0.224 0.000 1.042 65 T CB 1.644 70.698 68.868 0.310 0.000 0.973 65 T HN 0.438 nan 8.240 nan 0.000 0.465 66 E N 0.700 120.961 120.200 0.102 0.000 2.263 66 E HA 0.563 4.912 4.350 -0.002 0.000 0.268 66 E C -1.098 175.223 176.600 -0.464 0.000 0.884 66 E CA -1.154 55.167 56.400 -0.131 0.000 0.766 66 E CB 2.279 31.823 29.700 -0.261 0.000 1.196 66 E HN 0.904 nan 8.360 nan 0.000 0.416 67 A N 2.105 124.692 122.820 -0.388 0.000 2.305 67 A HA 0.896 5.215 4.320 -0.002 0.000 0.322 67 A C -0.678 176.784 177.584 -0.203 0.000 1.187 67 A CA -0.175 51.607 52.037 -0.425 0.000 0.825 67 A CB 1.136 20.092 19.000 -0.072 0.000 1.164 67 A HN 0.645 nan 8.150 nan 0.000 0.498 68 A N 1.130 123.862 122.820 -0.148 0.000 2.608 68 A HA 0.727 5.046 4.320 -0.002 0.000 0.292 68 A C 0.178 177.749 177.584 -0.021 0.000 1.066 68 A CA -0.105 51.885 52.037 -0.078 0.000 0.676 68 A CB 0.225 19.155 19.000 -0.117 0.000 1.277 68 A HN 2.206 nan 8.150 nan 0.000 0.413 69 G N 0.400 109.199 108.800 -0.002 0.000 2.474 69 G HA2 0.384 4.343 3.960 -0.002 0.000 0.233 69 G HA3 0.384 4.343 3.960 -0.002 0.000 0.233 69 G C 0.942 175.847 174.900 0.008 0.000 1.278 69 G CA 0.538 45.646 45.100 0.015 0.000 0.861 69 G HN 1.057 nan 8.290 nan 0.000 0.567 70 S N 1.848 117.553 115.700 0.009 0.000 2.383 70 S HA -0.196 4.273 4.470 -0.002 0.000 0.229 70 S C 2.752 177.363 174.600 0.017 0.000 1.030 70 S CA 1.476 59.684 58.200 0.014 0.000 1.002 70 S CB -0.241 62.953 63.200 -0.010 0.000 0.829 70 S HN 0.881 nan 8.310 nan 0.000 0.467 71 A N 1.345 124.181 122.820 0.026 0.000 1.929 71 A HA 0.246 4.565 4.320 -0.002 0.000 0.216 71 A C 2.342 179.927 177.584 0.002 0.000 1.176 71 A CA 1.461 53.515 52.037 0.027 0.000 0.628 71 A CB -0.949 18.085 19.000 0.058 0.000 0.816 71 A HN 0.507 nan 8.150 nan 0.000 0.444 72 A N -1.043 121.774 122.820 -0.006 0.000 1.930 72 A HA -0.060 4.260 4.320 -0.002 0.000 0.217 72 A C 2.273 179.828 177.584 -0.048 0.000 1.175 72 A CA 2.193 54.212 52.037 -0.030 0.000 0.627 72 A CB -1.186 17.793 19.000 -0.036 0.000 0.815 72 A HN 0.399 nan 8.150 nan 0.000 0.443 73 T N 0.341 114.876 114.554 -0.032 0.000 2.684 73 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 73 T C 1.768 176.482 174.700 0.023 0.000 1.036 73 T CA 1.646 63.736 62.100 -0.016 0.000 1.148 73 T CB -0.396 68.488 68.868 0.027 0.000 0.863 73 T HN 0.438 nan 8.240 nan 0.000 0.436 74 I N 0.458 121.032 120.570 0.007 0.000 2.315 74 I HA -0.130 4.039 4.170 -0.002 0.000 0.248 74 I C 2.680 178.760 176.117 -0.061 0.000 1.117 74 I CA 1.173 62.464 61.300 -0.015 0.000 1.404 74 I CB -0.295 37.693 38.000 -0.020 0.000 1.071 74 I HN 0.111 nan 8.210 nan 0.000 0.419 75 R N 0.843 121.309 120.500 -0.058 0.000 2.193 75 R HA -0.157 4.182 4.340 -0.002 0.000 0.229 75 R C 2.130 178.373 176.300 -0.096 0.000 1.110 75 R CA 0.947 56.998 56.100 -0.082 0.000 0.988 75 R CB -0.205 30.061 30.300 -0.057 0.000 0.871 75 R HN 0.392 nan 8.270 nan 0.000 0.458 76 K N -0.016 120.342 120.400 -0.070 0.000 2.103 76 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 76 K C 1.916 178.493 176.600 -0.039 0.000 1.048 76 K CA 1.343 57.595 56.287 -0.058 0.000 0.930 76 K CB 0.065 32.520 32.500 -0.075 0.000 0.716 76 K HN 0.035 nan 8.250 nan 0.000 0.444 77 V N 0.610 120.469 119.914 -0.092 0.000 2.575 77 V HA -0.139 3.980 4.120 -0.002 0.000 0.242 77 V C 2.381 178.072 176.094 -0.672 0.000 1.045 77 V CA 1.993 64.132 62.300 -0.267 0.000 1.065 77 V CB -0.004 31.670 31.823 -0.249 0.000 0.717 77 V HN 0.495 nan 8.190 nan 0.000 0.467 78 T N -2.408 111.777 114.554 -0.616 0.000 3.043 78 T HA 0.015 4.364 4.350 -0.002 0.000 0.263 78 T C 1.320 175.838 174.700 -0.303 0.000 1.094 78 T CA 1.267 62.927 62.100 -0.734 0.000 1.127 78 T CB 0.065 68.737 68.868 -0.327 0.000 0.905 78 T HN 0.586 nan 8.240 nan 0.000 0.490 79 E N 0.085 120.174 120.200 -0.185 0.000 2.444 79 E HA 0.325 4.674 4.350 -0.002 0.000 0.209 79 E C 1.591 178.159 176.600 -0.054 0.000 0.806 79 E CA -0.056 56.300 56.400 -0.074 0.000 1.240 79 E CB 0.429 30.100 29.700 -0.048 0.000 1.238 79 E HN 0.344 nan 8.360 nan 0.000 0.591 80 L N 0.419 121.600 121.223 -0.071 0.000 2.592 80 L HA 0.240 4.579 4.340 -0.002 0.000 0.227 80 L C 1.214 178.069 176.870 -0.025 0.000 1.127 80 L CA 0.530 55.344 54.840 -0.044 0.000 0.884 80 L CB 0.068 42.095 42.059 -0.053 0.000 1.065 80 L HN 0.302 nan 8.230 nan 0.000 0.457 81 G N 1.136 109.916 108.800 -0.033 0.000 2.153 81 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.252 81 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.252 81 G C 0.359 175.272 174.900 0.022 0.000 0.994 81 G CA 0.075 45.179 45.100 0.007 0.000 0.698 81 G HN 0.386 nan 8.290 nan 0.000 0.521 82 R N -0.219 120.295 120.500 0.024 0.000 2.528 82 R HA 0.588 4.927 4.340 -0.002 0.000 0.271 82 R C 0.131 176.482 176.300 0.085 0.000 1.056 82 R CA -0.313 55.840 56.100 0.089 0.000 1.117 82 R CB 0.833 31.231 30.300 0.163 0.000 1.085 82 R HN 0.180 nan 8.270 nan 0.000 0.530 83 K N 0.754 121.198 120.400 0.074 0.000 2.244 83 K HA 0.521 4.840 4.320 -0.002 0.000 0.260 83 K C -1.035 175.453 176.600 -0.187 0.000 0.951 83 K CA -0.501 55.772 56.287 -0.023 0.000 0.826 83 K CB 2.217 34.710 32.500 -0.012 0.000 1.108 83 K HN 0.603 nan 8.250 nan 0.000 0.433 84 A N 1.960 124.561 122.820 -0.365 0.000 2.380 84 A HA 0.343 4.662 4.320 -0.002 0.000 0.315 84 A C -0.232 177.106 177.584 -0.410 0.000 1.101 84 A CA -0.684 50.913 52.037 -0.733 0.000 0.771 84 A CB 0.867 19.157 19.000 -1.184 0.000 1.287 84 A HN 0.774 nan 8.150 nan 0.000 0.436 85 D N -0.145 120.013 120.400 -0.404 0.000 2.271 85 D HA 0.144 4.783 4.640 -0.002 0.000 0.206 85 D C -0.050 176.098 176.300 -0.252 0.000 0.967 85 D CA 1.382 55.221 54.000 -0.267 0.000 0.867 85 D CB 0.605 41.255 40.800 -0.251 0.000 0.960 85 D HN 0.211 nan 8.370 nan 0.000 0.509 86 V N 1.919 121.639 119.914 -0.323 0.000 2.733 86 V HA 0.280 4.399 4.120 -0.002 0.000 0.306 86 V C -0.720 175.259 176.094 -0.191 0.000 1.084 86 V CA -0.753 61.410 62.300 -0.229 0.000 0.905 86 V CB 3.172 34.834 31.823 -0.268 0.000 1.010 86 V HN -0.089 nan 8.190 nan 0.000 0.424 87 I N 3.628 124.139 120.570 -0.098 0.000 2.406 87 I HA 0.768 4.937 4.170 -0.002 0.000 0.290 87 I C 0.176 176.341 176.117 0.080 0.000 0.999 87 I CA -0.335 60.962 61.300 -0.006 0.000 1.124 87 I CB 1.745 39.731 38.000 -0.022 0.000 1.289 87 I HN 0.774 nan 8.210 nan 0.000 0.441 88 A N 4.509 127.437 122.820 0.180 0.000 2.343 88 A HA 0.710 5.029 4.320 -0.002 0.000 0.308 88 A C -0.310 177.445 177.584 0.284 0.000 1.092 88 A CA -0.524 51.685 52.037 0.287 0.000 0.751 88 A CB 1.634 20.847 19.000 0.355 0.000 1.203 88 A HN 0.638 nan 8.150 nan 0.000 0.452 89 T N 0.755 115.458 114.554 0.249 0.000 2.912 89 T HA 0.562 4.912 4.350 -0.002 0.000 0.288 89 T C 1.021 175.639 174.700 -0.136 0.000 1.030 89 T CA 0.293 62.443 62.100 0.085 0.000 1.020 89 T CB 1.422 70.320 68.868 0.050 0.000 1.056 89 T HN 1.245 nan 8.240 nan 0.000 0.480 90 A N 2.329 124.897 122.820 -0.419 0.000 2.167 90 A HA 0.233 4.552 4.320 -0.002 0.000 0.214 90 A C 0.664 177.796 177.584 -0.755 0.000 1.151 90 A CA 0.474 51.775 52.037 -1.228 0.000 0.735 90 A CB -0.130 18.369 19.000 -0.835 0.000 0.802 90 A HN 0.725 nan 8.150 nan 0.000 0.467 91 D N -1.290 118.946 120.400 -0.273 0.000 2.476 91 D HA 0.271 4.910 4.640 -0.002 0.000 0.251 91 D C 0.603 176.898 176.300 -0.008 0.000 1.291 91 D CA -0.752 53.204 54.000 -0.074 0.000 0.939 91 D CB 0.454 41.258 40.800 0.007 0.000 1.221 91 D HN 0.314 nan 8.370 nan 0.000 0.567 92 Y N 1.826 122.122 120.300 -0.007 0.000 2.315 92 Y HA -0.184 4.365 4.550 -0.002 0.000 0.288 92 Y C 1.950 177.847 175.900 -0.004 0.000 1.154 92 Y CA 1.687 59.805 58.100 0.031 0.000 1.229 92 Y CB -0.843 37.663 38.460 0.077 0.000 0.980 92 Y HN 0.291 nan 8.280 nan 0.000 0.540 93 T N -1.410 112.667 114.554 -0.795 0.000 2.962 93 T HA -0.102 4.247 4.350 -0.002 0.000 0.270 93 T C 1.655 176.172 174.700 -0.305 0.000 1.088 93 T CA 1.259 62.980 62.100 -0.632 0.000 1.127 93 T CB -0.717 67.790 68.868 -0.602 0.000 0.883 93 T HN 0.538 nan 8.240 nan 0.000 0.493 94 L N -0.160 120.955 121.223 -0.180 0.000 2.141 94 L HA 0.110 4.449 4.340 -0.002 0.000 0.209 94 L C 2.671 179.460 176.870 -0.135 0.000 1.094 94 L CA 0.980 55.754 54.840 -0.109 0.000 0.763 94 L CB -0.494 41.551 42.059 -0.023 0.000 0.908 94 L HN 0.272 nan 8.230 nan 0.000 0.437 95 I N -0.417 120.070 120.570 -0.137 0.000 2.179 95 I HA -0.317 3.852 4.170 -0.002 0.000 0.242 95 I C 2.642 178.495 176.117 -0.440 0.000 1.088 95 I CA 1.367 62.568 61.300 -0.165 0.000 1.357 95 I CB -0.245 37.716 38.000 -0.065 0.000 1.051 95 I HN 0.339 nan 8.210 nan 0.000 0.409 96 Q N 0.781 120.211 119.800 -0.617 0.000 2.020 96 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 96 Q C 2.206 177.862 176.000 -0.573 0.000 0.982 96 Q CA 1.596 56.741 55.803 -1.096 0.000 0.838 96 Q CB -0.198 28.196 28.738 -0.573 0.000 0.899 96 Q HN 0.458 nan 8.270 nan 0.000 0.423 97 K N -0.046 120.173 120.400 -0.301 0.000 2.148 97 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 97 K C 1.854 178.401 176.600 -0.089 0.000 1.050 97 K CA 1.151 57.346 56.287 -0.153 0.000 0.942 97 K CB 0.108 32.530 32.500 -0.130 0.000 0.724 97 K HN 0.208 nan 8.250 nan 0.000 0.446 98 M N -0.915 118.629 119.600 -0.093 0.000 2.514 98 M HA 0.151 4.630 4.480 -0.002 0.000 0.258 98 M C 1.661 177.989 176.300 0.047 0.000 1.159 98 M CA 0.720 56.007 55.300 -0.021 0.000 1.116 98 M CB 0.490 33.073 32.600 -0.029 0.000 1.333 98 M HN 0.063 nan 8.290 nan 0.000 0.487 99 M N -1.192 118.435 119.600 0.045 0.000 2.449 99 M HA 0.162 4.641 4.480 -0.002 0.000 0.262 99 M C -0.450 176.054 176.300 0.340 0.000 1.152 99 M CA 0.096 55.519 55.300 0.205 0.000 1.104 99 M CB 0.725 33.421 32.600 0.161 0.000 1.416 99 M HN -0.042 nan 8.290 nan 0.000 0.519 100 Y N 2.372 122.708 120.300 0.060 0.000 2.335 100 Y HA 0.220 4.769 4.550 -0.002 0.000 0.331 100 Y C -1.346 174.572 175.900 0.029 0.000 1.094 100 Y CA -2.590 55.532 58.100 0.037 0.000 1.253 100 Y CB -0.291 38.190 38.460 0.035 0.000 1.203 100 Y HN 0.130 nan 8.280 nan 0.000 0.508 101 P HA 0.082 nan 4.420 nan 0.000 0.272 101 P C 0.855 178.132 177.300 -0.037 0.000 1.276 101 P CA 0.294 63.416 63.100 0.037 0.000 0.871 101 P CB 0.602 32.295 31.700 -0.012 0.000 1.313 102 E N 0.019 120.176 120.200 -0.072 0.000 2.110 102 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 102 E C 0.669 176.948 176.600 -0.535 0.000 0.988 102 E CA 1.252 57.451 56.400 -0.335 0.000 0.804 102 E CB -0.219 29.211 29.700 -0.450 0.000 0.745 102 E HN 0.181 nan 8.360 nan 0.000 0.458 103 F N -0.808 119.158 119.950 0.027 0.000 2.706 103 F HA 0.476 5.002 4.527 -0.001 0.000 0.308 103 F C 0.258 176.046 175.800 -0.019 0.000 1.095 103 F CA 0.146 58.148 58.000 0.003 0.000 1.244 103 F CB 1.395 40.399 39.000 0.006 0.000 1.063 103 F HN 0.009 nan 8.300 nan 0.000 0.582 104 A N 0.564 123.468 122.820 0.141 0.000 2.608 104 A HA 0.597 4.916 4.320 -0.002 0.000 0.292 104 A C -0.835 176.684 177.584 -0.109 0.000 1.066 104 A CA -0.560 51.490 52.037 0.022 0.000 0.676 104 A CB 0.629 19.691 19.000 0.103 0.000 1.277 104 A HN 0.139 nan 8.150 nan 0.000 0.413 105 N N -0.474 118.034 118.700 -0.321 0.000 2.217 105 N HA 0.235 4.975 4.740 -0.002 0.000 0.239 105 N C -0.594 174.728 175.510 -0.312 0.000 1.330 105 N CA 0.116 52.824 53.050 -0.570 0.000 0.838 105 N CB 0.325 38.661 38.487 -0.251 0.000 1.287 105 N HN 1.024 nan 8.380 nan 0.000 0.498 106 W N -1.187 120.053 121.300 -0.100 0.000 3.298 106 W HA 0.645 5.304 4.660 -0.001 0.000 0.302 106 W C -1.966 174.729 176.519 0.294 0.000 1.255 106 W CA -0.762 56.647 57.345 0.106 0.000 1.196 106 W CB 0.568 30.053 29.460 0.042 0.000 1.364 106 W HN -0.204 nan 8.180 nan 0.000 0.566 107 T N 2.760 117.731 114.554 0.695 0.000 2.971 107 T HA 0.512 4.861 4.350 -0.002 0.000 0.304 107 T C -0.685 174.332 174.700 0.529 0.000 1.038 107 T CA -0.522 61.896 62.100 0.530 0.000 1.007 107 T CB 2.048 71.165 68.868 0.413 0.000 1.055 107 T HN 0.343 nan 8.240 nan 0.000 0.451 108 I N 3.159 124.040 120.570 0.518 0.000 2.377 108 I HA 0.416 4.585 4.170 -0.002 0.000 0.293 108 I C -0.042 176.276 176.117 0.334 0.000 0.987 108 I CA -0.789 60.726 61.300 0.359 0.000 1.185 108 I CB 1.540 39.736 38.000 0.326 0.000 1.341 108 I HN 0.433 nan 8.210 nan 0.000 0.455 109 M N 6.673 126.390 119.600 0.197 0.000 2.144 109 M HA 0.248 4.727 4.480 -0.002 0.000 0.356 109 M C 0.044 176.473 176.300 0.215 0.000 1.217 109 M CA 0.010 55.381 55.300 0.118 0.000 1.087 109 M CB 0.726 33.258 32.600 -0.112 0.000 1.609 109 M HN 0.644 nan 8.290 nan 0.000 0.467 110 F N 0.367 120.357 119.950 0.067 0.000 2.925 110 F HA 0.829 5.355 4.527 -0.002 0.000 0.355 110 F C -0.121 175.691 175.800 0.021 0.000 1.073 110 F CA -0.445 57.580 58.000 0.042 0.000 1.127 110 F CB 0.361 39.388 39.000 0.044 0.000 1.123 110 F HN 0.464 nan 8.300 nan 0.000 0.551 111 A N 0.666 123.122 122.820 -0.606 0.000 2.599 111 A HA 0.786 5.105 4.320 -0.002 0.000 0.290 111 A C -1.244 176.118 177.584 -0.370 0.000 1.101 111 A CA -0.969 50.752 52.037 -0.526 0.000 0.674 111 A CB 1.625 20.106 19.000 -0.864 0.000 1.277 111 A HN 0.208 nan 8.150 nan 0.000 0.419 112 K N -0.012 120.202 120.400 -0.311 0.000 2.261 112 K HA 0.733 5.052 4.320 -0.002 0.000 0.242 112 K C -0.893 175.584 176.600 -0.204 0.000 1.083 112 K CA -1.046 55.156 56.287 -0.141 0.000 0.880 112 K CB 1.702 34.169 32.500 -0.056 0.000 1.353 112 K HN 0.643 nan 8.250 nan 0.000 0.486 113 N N 0.152 118.827 118.700 -0.041 0.000 3.339 113 N HA 0.137 4.876 4.740 -0.002 0.000 0.275 113 N C -2.077 173.468 175.510 0.058 0.000 1.514 113 N CA -0.497 52.539 53.050 -0.024 0.000 0.879 113 N CB 2.176 40.625 38.487 -0.064 0.000 1.557 113 N HN 0.549 nan 8.380 nan 0.000 0.524 114 Q N 1.111 120.966 119.800 0.092 0.000 2.320 114 Q HA 0.418 4.757 4.340 -0.002 0.000 0.272 114 Q C -1.395 174.612 176.000 0.012 0.000 1.023 114 Q CA -0.617 55.203 55.803 0.027 0.000 0.855 114 Q CB 1.457 30.177 28.738 -0.030 0.000 1.367 114 Q HN 0.499 nan 8.270 nan 0.000 0.406 115 I N 4.508 125.046 120.570 -0.054 0.000 2.416 115 I HA 0.280 4.449 4.170 -0.002 0.000 0.288 115 I C 0.460 176.482 176.117 -0.159 0.000 1.051 115 I CA -0.097 61.128 61.300 -0.126 0.000 1.375 115 I CB 0.614 38.540 38.000 -0.124 0.000 1.407 115 I HN 0.544 nan 8.210 nan 0.000 0.516 116 V N 5.333 125.113 119.914 -0.224 0.000 3.158 116 V HA 0.649 4.768 4.120 -0.002 0.000 0.311 116 V C -0.936 174.988 176.094 -0.283 0.000 1.181 116 V CA -1.087 61.072 62.300 -0.235 0.000 1.054 116 V CB 2.448 34.067 31.823 -0.340 0.000 1.085 116 V HN 0.468 nan 8.190 nan 0.000 0.446 117 L N 2.515 123.588 121.223 -0.249 0.000 2.294 117 L HA 0.913 5.252 4.340 -0.002 0.000 0.283 117 L C 0.218 177.122 176.870 0.058 0.000 1.015 117 L CA -0.077 54.556 54.840 -0.346 0.000 0.831 117 L CB 0.343 42.101 42.059 -0.501 0.000 1.217 117 L HN 1.198 nan 8.230 nan 0.000 0.420 118 A N 4.752 127.563 122.820 -0.015 0.000 2.294 118 A HA 0.867 5.186 4.320 -0.002 0.000 0.330 118 A C -1.290 176.559 177.584 0.443 0.000 1.133 118 A CA -0.224 51.917 52.037 0.172 0.000 0.836 118 A CB 0.786 19.681 19.000 -0.175 0.000 1.190 118 A HN 0.872 nan 8.150 nan 0.000 0.492 119 Y N -1.788 118.646 120.300 0.223 0.000 2.818 119 Y HA 0.709 5.258 4.550 -0.002 0.000 0.341 119 Y C -0.606 175.437 175.900 0.238 0.000 1.283 119 Y CA -1.440 56.706 58.100 0.076 0.000 1.075 119 Y CB 0.696 39.057 38.460 -0.165 0.000 1.370 119 Y HN 0.666 nan 8.280 nan 0.000 0.448 120 R N 0.484 121.144 120.500 0.267 0.000 2.674 120 R HA 0.385 4.724 4.340 -0.002 0.000 0.266 120 R C -0.016 176.402 176.300 0.196 0.000 1.016 120 R CA -0.944 55.269 56.100 0.189 0.000 1.062 120 R CB 0.685 31.065 30.300 0.133 0.000 1.142 120 R HN 0.683 nan 8.270 nan 0.000 0.517 121 N N 1.334 120.102 118.700 0.113 0.000 2.512 121 N HA -0.120 4.619 4.740 -0.002 0.000 0.183 121 N C 0.279 175.846 175.510 0.096 0.000 1.073 121 N CA 1.036 54.168 53.050 0.136 0.000 0.911 121 N CB 0.043 38.573 38.487 0.073 0.000 0.964 121 N HN 0.602 nan 8.380 nan 0.000 0.447 122 D N -1.382 119.050 120.400 0.054 0.000 2.368 122 D HA 0.068 4.707 4.640 -0.002 0.000 0.218 122 D C -0.121 176.161 176.300 -0.030 0.000 1.112 122 D CA -0.169 53.836 54.000 0.009 0.000 0.834 122 D CB -0.138 40.660 40.800 -0.004 0.000 0.953 122 D HN -0.270 nan 8.370 nan 0.000 0.505 123 S N 0.647 116.332 115.700 -0.026 0.000 2.579 123 S HA 0.145 4.614 4.470 -0.002 0.000 0.275 123 S C 0.514 175.015 174.600 -0.164 0.000 1.345 123 S CA -0.507 57.606 58.200 -0.145 0.000 1.031 123 S CB 0.824 63.836 63.200 -0.315 0.000 0.892 123 S HN 0.184 nan 8.310 nan 0.000 0.529 124 R N 1.378 121.755 120.500 -0.206 0.000 2.502 124 R HA -0.023 4.316 4.340 -0.002 0.000 0.292 124 R C -0.405 175.759 176.300 -0.226 0.000 0.998 124 R CA 0.418 56.305 56.100 -0.355 0.000 1.056 124 R CB -0.302 29.776 30.300 -0.370 0.000 0.939 124 R HN 0.717 nan 8.270 nan 0.000 0.411 125 Y N -0.584 119.754 120.300 0.063 0.000 4.409 125 Y HA -0.329 4.221 4.550 -0.001 0.000 0.228 125 Y C 1.442 177.369 175.900 0.045 0.000 1.108 125 Y CA 0.378 58.510 58.100 0.053 0.000 1.955 125 Y CB -2.398 36.090 38.460 0.047 0.000 1.615 125 Y HN 0.824 nan 8.280 nan 0.000 0.665 126 A N -0.130 122.747 122.820 0.094 0.000 1.940 126 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 126 A C 2.088 179.732 177.584 0.100 0.000 1.176 126 A CA 1.961 54.027 52.037 0.049 0.000 0.631 126 A CB -0.341 18.756 19.000 0.162 0.000 0.814 126 A HN 0.517 nan 8.150 nan 0.000 0.446 127 D N -0.254 120.210 120.400 0.106 0.000 2.309 127 D HA -0.127 4.512 4.640 -0.002 0.000 0.212 127 D C 1.684 178.032 176.300 0.079 0.000 0.968 127 D CA 1.507 55.564 54.000 0.095 0.000 0.882 127 D CB -0.072 40.776 40.800 0.079 0.000 0.918 127 D HN 0.920 nan 8.370 nan 0.000 0.503 128 E N -0.354 119.894 120.200 0.080 0.000 2.514 128 E HA 0.105 4.454 4.350 -0.002 0.000 0.215 128 E C 1.040 177.643 176.600 0.004 0.000 0.946 128 E CA -0.304 56.120 56.400 0.040 0.000 1.038 128 E CB 0.510 30.228 29.700 0.029 0.000 1.069 128 E HN 0.105 nan 8.360 nan 0.000 0.503 129 I N 3.029 123.594 120.570 -0.008 0.000 2.634 129 I HA 0.032 4.201 4.170 -0.002 0.000 0.284 129 I C -0.638 175.476 176.117 -0.005 0.000 1.124 129 I CA -0.053 61.210 61.300 -0.061 0.000 1.417 129 I CB 0.342 38.234 38.000 -0.180 0.000 1.396 129 I HN 0.235 nan 8.210 nan 0.000 0.571 130 N N 2.386 121.097 118.700 0.017 0.000 3.243 130 N HA 0.232 4.971 4.740 -0.002 0.000 0.280 130 N C -0.360 175.231 175.510 0.135 0.000 1.545 130 N CA -0.742 52.351 53.050 0.070 0.000 0.854 130 N CB 0.942 39.460 38.487 0.051 0.000 1.612 130 N HN 0.279 nan 8.380 nan 0.000 0.577 131 S N -0.958 114.835 115.700 0.155 0.000 2.474 131 S HA -0.091 4.378 4.470 -0.002 0.000 0.235 131 S C 0.965 175.780 174.600 0.358 0.000 0.997 131 S CA 1.092 59.444 58.200 0.252 0.000 0.949 131 S CB -0.336 62.973 63.200 0.182 0.000 0.766 131 S HN 0.518 nan 8.310 nan 0.000 0.517 132 Q N 1.329 121.240 119.800 0.186 0.000 2.339 132 Q HA 0.129 4.468 4.340 -0.002 0.000 0.205 132 Q C 1.310 177.211 176.000 -0.165 0.000 0.925 132 Q CA 0.751 56.616 55.803 0.103 0.000 0.898 132 Q CB -0.027 28.745 28.738 0.057 0.000 1.013 132 Q HN 0.652 nan 8.270 nan 0.000 0.504 133 N N -0.791 117.789 118.700 -0.201 0.000 2.204 133 N HA -0.054 4.685 4.740 -0.002 0.000 0.219 133 N C 0.952 176.154 175.510 -0.513 0.000 1.151 133 N CA -0.193 52.583 53.050 -0.456 0.000 0.867 133 N CB -0.657 37.654 38.487 -0.293 0.000 1.043 133 N HN 0.362 nan 8.380 nan 0.000 0.516 134 W N 1.477 122.562 121.300 -0.358 0.000 2.321 134 W HA -0.270 4.389 4.660 -0.002 0.000 0.306 134 W C 1.007 177.334 176.519 -0.321 0.000 1.217 134 W CA 1.147 58.304 57.345 -0.313 0.000 1.257 134 W CB -1.378 27.976 29.460 -0.176 0.000 1.145 134 W HN 0.208 nan 8.180 nan 0.000 0.509 135 Y N 0.385 119.952 120.300 -1.221 0.000 2.439 135 Y HA 0.121 4.670 4.550 -0.002 0.000 0.292 135 Y C 2.180 177.739 175.900 -0.568 0.000 1.130 135 Y CA 1.235 58.700 58.100 -1.058 0.000 1.254 135 Y CB -1.265 36.255 38.460 -1.565 0.000 1.000 135 Y HN -0.141 nan 8.280 nan 0.000 0.554 136 E N 0.988 120.738 120.200 -0.750 0.000 2.152 136 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 136 E C 2.178 178.592 176.600 -0.310 0.000 0.983 136 E CA 0.664 56.794 56.400 -0.450 0.000 0.818 136 E CB -0.051 29.350 29.700 -0.499 0.000 0.758 136 E HN 0.488 nan 8.360 nan 0.000 0.467 137 I N 0.961 121.336 120.570 -0.325 0.000 2.252 137 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 137 I C 2.437 178.462 176.117 -0.153 0.000 1.102 137 I CA 0.877 62.035 61.300 -0.237 0.000 1.385 137 I CB -1.059 36.792 38.000 -0.248 0.000 1.064 137 I HN 0.102 nan 8.210 nan 0.000 0.414 138 L N 0.229 121.330 121.223 -0.203 0.000 2.265 138 L HA -0.180 4.160 4.340 -0.002 0.000 0.215 138 L C 2.239 179.116 176.870 0.011 0.000 1.117 138 L CA 1.098 55.865 54.840 -0.121 0.000 0.782 138 L CB -0.459 41.441 42.059 -0.265 0.000 0.914 138 L HN 0.222 nan 8.230 nan 0.000 0.441 139 K N -0.158 120.216 120.400 -0.044 0.000 2.432 139 K HA 0.013 4.332 4.320 -0.002 0.000 0.196 139 K C 0.424 177.033 176.600 0.016 0.000 1.038 139 K CA 0.074 56.360 56.287 -0.002 0.000 0.986 139 K CB 0.139 32.611 32.500 -0.048 0.000 0.782 139 K HN 0.245 nan 8.250 nan 0.000 0.485 140 R N 1.715 122.219 120.500 0.006 0.000 2.489 140 R HA -0.001 4.338 4.340 -0.002 0.000 0.287 140 R C -1.658 174.701 176.300 0.098 0.000 1.053 140 R CA -1.126 54.987 56.100 0.023 0.000 1.036 140 R CB 0.185 30.474 30.300 -0.018 0.000 0.966 140 R HN 0.023 nan 8.270 nan 0.000 0.432 141 P HA -0.252 nan 4.420 nan 0.000 0.218 141 P C 0.254 177.616 177.300 0.103 0.000 1.152 141 P CA 1.616 64.765 63.100 0.082 0.000 0.857 141 P CB 0.172 31.905 31.700 0.055 0.000 0.787 142 D N -0.859 119.623 120.400 0.137 0.000 2.350 142 D HA 0.015 4.654 4.640 -0.002 0.000 0.213 142 D C 0.599 176.988 176.300 0.148 0.000 1.031 142 D CA -0.038 54.038 54.000 0.126 0.000 0.861 142 D CB -0.634 40.239 40.800 0.123 0.000 0.926 142 D HN 0.047 nan 8.370 nan 0.000 0.520 143 V N 1.360 121.404 119.914 0.216 0.000 2.488 143 V HA 0.237 4.356 4.120 -0.002 0.000 0.277 143 V C 0.542 176.799 176.094 0.272 0.000 1.046 143 V CA -0.442 62.022 62.300 0.272 0.000 0.986 143 V CB 0.811 32.845 31.823 0.352 0.000 0.989 143 V HN -0.004 nan 8.190 nan 0.000 0.475 144 R N 4.925 125.567 120.500 0.237 0.000 2.445 144 R HA 0.701 5.040 4.340 -0.002 0.000 0.308 144 R C -0.903 175.572 176.300 0.291 0.000 0.961 144 R CA -0.367 55.830 56.100 0.162 0.000 0.862 144 R CB 1.833 32.152 30.300 0.032 0.000 1.144 144 R HN 0.716 nan 8.270 nan 0.000 0.447 145 F N -1.198 118.846 119.950 0.157 0.000 2.620 145 F HA 0.890 5.417 4.527 -0.001 0.000 0.320 145 F C -0.304 175.598 175.800 0.170 0.000 1.069 145 F CA -1.202 56.929 58.000 0.218 0.000 0.953 145 F CB 1.640 40.831 39.000 0.318 0.000 1.322 145 F HN 0.516 nan 8.300 nan 0.000 0.479 146 G N 0.461 109.497 108.800 0.393 0.000 2.605 146 G HA2 0.756 4.715 3.960 -0.002 0.000 0.296 146 G HA3 0.756 4.715 3.960 -0.002 0.000 0.296 146 G C -2.108 173.091 174.900 0.498 0.000 1.304 146 G CA -0.996 44.204 45.100 0.168 0.000 0.941 146 G HN 1.059 nan 8.290 nan 0.000 0.475 147 F N -0.638 119.466 119.950 0.257 0.000 2.668 147 F HA 0.782 5.309 4.527 -0.001 0.000 0.309 147 F C 0.023 175.889 175.800 0.111 0.000 1.117 147 F CA -1.392 56.741 58.000 0.223 0.000 0.951 147 F CB 1.060 40.183 39.000 0.205 0.000 1.323 147 F HN 0.668 nan 8.300 nan 0.000 0.451 148 S N 0.624 116.506 115.700 0.303 0.000 2.669 148 S HA 0.350 4.819 4.470 -0.002 0.000 0.270 148 S C -0.347 174.389 174.600 0.228 0.000 1.225 148 S CA -0.786 57.513 58.200 0.164 0.000 0.991 148 S CB 0.949 64.213 63.200 0.106 0.000 0.987 148 S HN 0.842 nan 8.310 nan 0.000 0.552 149 N N 1.756 120.531 118.700 0.125 0.000 2.427 149 N HA 0.207 4.947 4.740 -0.002 0.000 0.269 149 N C -1.902 173.693 175.510 0.141 0.000 1.235 149 N CA -1.979 51.149 53.050 0.130 0.000 0.934 149 N CB 0.601 39.128 38.487 0.067 0.000 1.121 149 N HN 0.272 nan 8.380 nan 0.000 0.480 150 P HA -0.085 nan 4.420 nan 0.000 0.219 150 P C 0.616 178.047 177.300 0.218 0.000 1.146 150 P CA 0.986 64.216 63.100 0.217 0.000 0.808 150 P CB 0.336 32.157 31.700 0.201 0.000 0.779 151 N N -0.854 117.924 118.700 0.129 0.000 2.381 151 N HA -0.095 4.644 4.740 -0.002 0.000 0.182 151 N C 0.869 176.430 175.510 0.086 0.000 1.025 151 N CA 1.166 54.270 53.050 0.091 0.000 0.888 151 N CB -0.383 38.134 38.487 0.050 0.000 0.965 151 N HN 0.195 nan 8.380 nan 0.000 0.438 152 D N -0.795 119.652 120.400 0.079 0.000 2.454 152 D HA 0.066 4.705 4.640 -0.002 0.000 0.219 152 D C -0.450 175.874 176.300 0.041 0.000 1.081 152 D CA 0.380 54.410 54.000 0.049 0.000 0.867 152 D CB 0.664 41.480 40.800 0.027 0.000 1.054 152 D HN 0.064 nan 8.370 nan 0.000 0.500 153 D N -1.035 119.385 120.400 0.033 0.000 2.855 153 D HA 0.233 4.873 4.640 -0.002 0.000 0.241 153 D C -2.100 174.031 176.300 -0.281 0.000 1.277 153 D CA -1.962 52.006 54.000 -0.053 0.000 0.918 153 D CB 2.653 43.446 40.800 -0.010 0.000 1.462 153 D HN -0.326 nan 8.370 nan 0.000 0.559 154 P HA -0.131 nan 4.420 nan 0.000 0.216 154 P C 1.482 178.329 177.300 -0.754 0.000 1.150 154 P CA 0.714 63.098 63.100 -1.193 0.000 0.843 154 P CB 0.242 31.608 31.700 -0.557 0.000 0.787 155 C N -0.875 118.242 119.300 -0.304 0.000 2.425 155 C HA -0.041 4.418 4.460 -0.002 0.000 0.277 155 C C 2.854 177.702 174.990 -0.236 0.000 1.280 155 C CA 1.692 60.510 59.018 -0.334 0.000 1.744 155 C CB -1.891 25.635 27.740 -0.357 0.000 1.989 155 C HN 0.267 nan 8.230 nan 0.000 0.491 156 G N -0.412 108.305 108.800 -0.139 0.000 2.414 156 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.215 156 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.215 156 G C 1.301 176.207 174.900 0.010 0.000 1.188 156 G CA 1.202 46.321 45.100 0.033 0.000 0.783 156 G HN 0.732 nan 8.290 nan 0.000 0.537 157 Y N 0.433 120.732 120.300 -0.002 0.000 2.293 157 Y HA 0.199 4.748 4.550 -0.001 0.000 0.291 157 Y C 2.679 178.553 175.900 -0.044 0.000 1.137 157 Y CA 0.703 58.788 58.100 -0.027 0.000 1.202 157 Y CB -0.579 37.871 38.460 -0.016 0.000 0.990 157 Y HN 0.037 nan 8.280 nan 0.000 0.537 158 R N 0.514 121.031 120.500 0.028 0.000 2.115 158 R HA -0.078 4.261 4.340 -0.002 0.000 0.230 158 R C 2.343 178.581 176.300 -0.103 0.000 1.111 158 R CA 1.289 57.384 56.100 -0.008 0.000 0.976 158 R CB -0.280 29.955 30.300 -0.109 0.000 0.870 158 R HN 0.341 nan 8.270 nan 0.000 0.445 159 S N 1.052 116.645 115.700 -0.177 0.000 2.355 159 S HA -0.062 4.407 4.470 -0.002 0.000 0.222 159 S C 1.907 176.260 174.600 -0.412 0.000 1.031 159 S CA 0.991 58.977 58.200 -0.357 0.000 0.993 159 S CB -0.125 62.879 63.200 -0.327 0.000 0.859 159 S HN 0.216 nan 8.310 nan 0.000 0.453 160 L N 0.697 121.777 121.223 -0.239 0.000 2.093 160 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 160 L C 2.505 179.488 176.870 0.189 0.000 1.085 160 L CA 1.073 55.931 54.840 0.030 0.000 0.755 160 L CB -0.591 41.537 42.059 0.115 0.000 0.904 160 L HN 0.339 nan 8.230 nan 0.000 0.435 161 M N -0.273 119.399 119.600 0.119 0.000 2.117 161 M HA -0.198 4.281 4.480 -0.002 0.000 0.262 161 M C 2.561 178.831 176.300 -0.050 0.000 1.065 161 M CA 1.987 57.324 55.300 0.061 0.000 1.114 161 M CB -0.512 32.134 32.600 0.076 0.000 1.361 161 M HN 0.319 nan 8.290 nan 0.000 0.408 162 A N 0.543 123.317 122.820 -0.076 0.000 1.902 162 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 162 A C 2.062 179.652 177.584 0.010 0.000 1.181 162 A CA 1.505 53.500 52.037 -0.070 0.000 0.623 162 A CB -0.910 18.020 19.000 -0.118 0.000 0.818 162 A HN 0.469 nan 8.150 nan 0.000 0.443 163 I N -0.877 119.689 120.570 -0.006 0.000 2.226 163 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 163 I C 2.736 178.941 176.117 0.147 0.000 1.100 163 I CA 1.727 63.117 61.300 0.151 0.000 1.374 163 I CB -0.234 37.818 38.000 0.086 0.000 1.057 163 I HN 0.393 nan 8.210 nan 0.000 0.413 164 Q N 1.331 121.126 119.800 -0.009 0.000 2.079 164 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 164 Q C 2.098 177.923 176.000 -0.293 0.000 0.974 164 Q CA 1.639 57.214 55.803 -0.380 0.000 0.840 164 Q CB -0.357 27.643 28.738 -1.230 0.000 0.898 164 Q HN 0.477 nan 8.270 nan 0.000 0.430 165 L N -0.098 121.028 121.223 -0.160 0.000 2.191 165 L HA -0.136 4.203 4.340 -0.002 0.000 0.212 165 L C 2.290 179.182 176.870 0.037 0.000 1.103 165 L CA 0.898 55.708 54.840 -0.050 0.000 0.769 165 L CB -0.666 41.407 42.059 0.022 0.000 0.908 165 L HN 0.296 nan 8.230 nan 0.000 0.438 166 A N -0.194 122.697 122.820 0.118 0.000 1.972 166 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 166 A C 2.178 179.870 177.584 0.180 0.000 1.169 166 A CA 1.472 53.687 52.037 0.296 0.000 0.635 166 A CB -0.335 18.952 19.000 0.478 0.000 0.810 166 A HN 0.455 nan 8.150 nan 0.000 0.446 167 E N -0.181 120.014 120.200 -0.008 0.000 2.110 167 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 167 E C 1.921 178.484 176.600 -0.062 0.000 0.988 167 E CA 1.198 57.546 56.400 -0.088 0.000 0.804 167 E CB -0.279 29.297 29.700 -0.206 0.000 0.745 167 E HN 0.664 nan 8.360 nan 0.000 0.458 168 L N -0.252 120.935 121.223 -0.060 0.000 2.072 168 L HA -0.158 4.181 4.340 -0.002 0.000 0.205 168 L C 2.550 179.428 176.870 0.013 0.000 1.079 168 L CA 0.966 55.798 54.840 -0.014 0.000 0.752 168 L CB -0.459 41.614 42.059 0.023 0.000 0.906 168 L HN 0.161 nan 8.230 nan 0.000 0.436 169 Y N -0.016 120.218 120.300 -0.109 0.000 2.200 169 Y HA -0.246 4.303 4.550 -0.001 0.000 0.290 169 Y C 2.017 177.760 175.900 -0.261 0.000 1.137 169 Y CA 1.467 59.437 58.100 -0.217 0.000 1.163 169 Y CB -0.234 38.010 38.460 -0.361 0.000 0.988 169 Y HN 0.059 nan 8.280 nan 0.000 0.518 170 Y N 0.397 120.658 120.300 -0.065 0.000 2.490 170 Y HA 0.117 4.666 4.550 -0.002 0.000 0.281 170 Y C 1.075 176.895 175.900 -0.134 0.000 1.174 170 Y CA 0.338 58.356 58.100 -0.137 0.000 1.295 170 Y CB -0.685 37.729 38.460 -0.077 0.000 1.062 170 Y HN 0.185 nan 8.280 nan 0.000 0.522 171 N N 1.647 120.337 118.700 -0.017 0.000 2.725 171 N HA -0.233 4.506 4.740 -0.002 0.000 0.251 171 N C -1.342 174.160 175.510 -0.013 0.000 1.031 171 N CA 0.972 54.006 53.050 -0.026 0.000 0.720 171 N CB -1.047 37.416 38.487 -0.039 0.000 0.930 171 N HN 0.353 nan 8.380 nan 0.000 0.543 172 D N -0.456 119.928 120.400 -0.026 0.000 2.375 172 D HA 0.302 4.941 4.640 -0.002 0.000 0.259 172 D C -1.925 174.324 176.300 -0.085 0.000 1.235 172 D CA -1.770 52.195 54.000 -0.059 0.000 0.924 172 D CB 1.187 41.920 40.800 -0.111 0.000 1.143 172 D HN 0.135 nan 8.370 nan 0.000 0.529 173 P HA -0.070 nan 4.420 nan 0.000 0.236 173 P C 0.828 178.099 177.300 -0.049 0.000 1.172 173 P CA 0.733 63.793 63.100 -0.067 0.000 0.759 173 P CB -0.021 31.657 31.700 -0.037 0.000 0.843 174 T N -5.137 109.385 114.554 -0.054 0.000 3.044 174 T HA 0.226 4.576 4.350 -0.002 0.000 0.260 174 T C 1.654 176.324 174.700 -0.050 0.000 1.019 174 T CA -0.203 61.879 62.100 -0.030 0.000 0.921 174 T CB -0.732 68.121 68.868 -0.024 0.000 1.053 174 T HN -0.066 nan 8.240 nan 0.000 0.533 175 I N 0.212 120.712 120.570 -0.116 0.000 2.142 175 I HA -0.020 4.149 4.170 -0.002 0.000 0.240 175 I C 2.110 178.189 176.117 -0.063 0.000 1.078 175 I CA 1.587 62.779 61.300 -0.179 0.000 1.343 175 I CB -0.376 37.394 38.000 -0.382 0.000 1.046 175 I HN 0.235 nan 8.210 nan 0.000 0.405 176 F N 1.925 121.816 119.950 -0.099 0.000 2.186 176 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 176 F C 1.891 177.710 175.800 0.031 0.000 1.090 176 F CA 1.837 59.825 58.000 -0.022 0.000 1.307 176 F CB -0.254 38.732 39.000 -0.023 0.000 1.019 176 F HN 0.084 nan 8.300 nan 0.000 0.489 177 D N -0.114 120.382 120.400 0.160 0.000 2.097 177 D HA -0.185 4.454 4.640 -0.002 0.000 0.195 177 D C 2.096 178.404 176.300 0.014 0.000 0.989 177 D CA 1.540 55.607 54.000 0.111 0.000 0.827 177 D CB -0.152 40.711 40.800 0.104 0.000 0.966 177 D HN 0.264 nan 8.370 nan 0.000 0.456 178 E N 0.078 120.274 120.200 -0.007 0.000 2.107 178 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 178 E C 2.325 178.932 176.600 0.013 0.000 0.982 178 E CA 0.449 56.849 56.400 -0.001 0.000 0.809 178 E CB -0.067 29.629 29.700 -0.008 0.000 0.756 178 E HN 0.381 nan 8.360 nan 0.000 0.459 179 L N -0.149 121.060 121.223 -0.023 0.000 2.127 179 L HA -0.044 4.295 4.340 -0.002 0.000 0.203 179 L C 2.256 179.207 176.870 0.135 0.000 1.080 179 L CA 0.646 55.540 54.840 0.091 0.000 0.768 179 L CB -0.004 42.059 42.059 0.007 0.000 0.924 179 L HN -0.044 nan 8.230 nan 0.000 0.444 180 V N -1.121 118.666 119.914 -0.210 0.000 2.854 180 V HA 0.154 4.273 4.120 -0.002 0.000 0.236 180 V C 2.402 178.399 176.094 -0.162 0.000 1.157 180 V CA 1.016 63.153 62.300 -0.270 0.000 1.187 180 V CB -0.041 31.261 31.823 -0.869 0.000 0.949 180 V HN 0.268 nan 8.190 nan 0.000 0.488 181 A N 0.162 122.874 122.820 -0.181 0.000 1.940 181 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 181 A C 2.079 179.695 177.584 0.053 0.000 1.176 181 A CA 1.826 53.904 52.037 0.068 0.000 0.631 181 A CB -0.403 18.724 19.000 0.212 0.000 0.814 181 A HN 0.523 nan 8.150 nan 0.000 0.446 182 K N -0.431 119.987 120.400 0.030 0.000 2.487 182 K HA 0.061 4.380 4.320 -0.002 0.000 0.192 182 K C 0.074 176.692 176.600 0.030 0.000 1.027 182 K CA 0.317 56.624 56.287 0.034 0.000 1.054 182 K CB 0.104 32.624 32.500 0.032 0.000 0.824 182 K HN 0.347 nan 8.250 nan 0.000 0.510 183 N N 0.685 119.403 118.700 0.029 0.000 2.291 183 N HA 0.033 4.772 4.740 -0.002 0.000 0.244 183 N C -0.636 174.886 175.510 0.019 0.000 1.216 183 N CA 0.129 53.191 53.050 0.019 0.000 0.879 183 N CB 1.197 39.694 38.487 0.017 0.000 1.167 183 N HN 0.106 nan 8.380 nan 0.000 0.515 184 S N -0.036 115.686 115.700 0.038 0.000 2.669 184 S HA 0.170 4.639 4.470 -0.002 0.000 0.266 184 S C -0.978 173.657 174.600 0.059 0.000 1.149 184 S CA -0.771 57.460 58.200 0.051 0.000 0.842 184 S CB 0.508 63.767 63.200 0.098 0.000 1.160 184 S HN 0.079 nan 8.310 nan 0.000 0.487 185 N N 0.559 119.295 118.700 0.060 0.000 2.321 185 N HA 0.264 5.003 4.740 -0.002 0.000 0.242 185 N C -0.624 174.926 175.510 0.068 0.000 1.141 185 N CA -0.386 52.698 53.050 0.056 0.000 0.864 185 N CB -0.372 38.136 38.487 0.035 0.000 1.100 185 N HN 0.626 nan 8.380 nan 0.000 0.510 186 L N 0.458 121.744 121.223 0.106 0.000 2.272 186 L HA 0.518 4.857 4.340 -0.002 0.000 0.289 186 L C 0.216 177.211 176.870 0.208 0.000 1.032 186 L CA -0.615 54.296 54.840 0.119 0.000 0.810 186 L CB 1.168 43.327 42.059 0.168 0.000 1.205 186 L HN 0.106 nan 8.230 nan 0.000 0.422 187 R N 2.968 123.523 120.500 0.092 0.000 2.604 187 R HA 0.490 4.830 4.340 -0.002 0.000 0.281 187 R C -1.650 174.593 176.300 -0.095 0.000 1.020 187 R CA -0.596 55.589 56.100 0.141 0.000 0.899 187 R CB 1.792 32.163 30.300 0.120 0.000 1.205 187 R HN 0.326 nan 8.270 nan 0.000 0.450 188 F N 1.510 121.372 119.950 -0.146 0.000 2.394 188 F HA 0.361 4.887 4.527 -0.002 0.000 0.340 188 F C 0.450 176.230 175.800 -0.034 0.000 1.105 188 F CA 0.327 58.208 58.000 -0.200 0.000 1.124 188 F CB 2.067 40.801 39.000 -0.442 0.000 1.145 188 F HN 0.365 nan 8.300 nan 0.000 0.505 189 S N 1.718 117.549 115.700 0.219 0.000 2.621 189 S HA 0.315 4.784 4.470 -0.002 0.000 0.302 189 S C -0.790 173.944 174.600 0.224 0.000 1.093 189 S CA -0.848 57.453 58.200 0.167 0.000 1.017 189 S CB 1.720 64.967 63.200 0.079 0.000 1.077 189 S HN 0.639 nan 8.310 nan 0.000 0.517 190 E N 0.915 121.212 120.200 0.162 0.000 2.191 190 E HA 0.392 4.741 4.350 -0.002 0.000 0.274 190 E C -1.660 174.895 176.600 -0.076 0.000 0.948 190 E CA -0.627 55.789 56.400 0.026 0.000 0.802 190 E CB 0.788 30.564 29.700 0.126 0.000 1.137 190 E HN 0.687 nan 8.360 nan 0.000 0.397 191 D N 3.776 124.062 120.400 -0.190 0.000 2.429 191 D HA 0.126 4.765 4.640 -0.002 0.000 0.255 191 D C -0.766 175.444 176.300 -0.151 0.000 1.257 191 D CA -0.668 53.257 54.000 -0.125 0.000 0.890 191 D CB 0.251 41.001 40.800 -0.084 0.000 1.267 191 D HN 0.484 nan 8.370 nan 0.000 0.521 192 N N 2.333 120.956 118.700 -0.129 0.000 2.699 192 N HA -0.221 4.518 4.740 -0.002 0.000 0.257 192 N C 1.075 176.491 175.510 -0.156 0.000 1.077 192 N CA 1.595 54.579 53.050 -0.110 0.000 0.702 192 N CB -1.145 37.296 38.487 -0.078 0.000 0.886 192 N HN 1.286 nan 8.380 nan 0.000 0.549 193 G N -0.953 107.723 108.800 -0.208 0.000 2.498 193 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.229 193 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.229 193 G C 0.275 174.874 174.900 -0.501 0.000 1.156 193 G CA 0.757 45.716 45.100 -0.236 0.000 0.680 193 G HN 0.790 nan 8.290 nan 0.000 0.512 194 S N 0.024 115.432 115.700 -0.486 0.000 2.669 194 S HA 0.733 5.202 4.470 -0.002 0.000 0.270 194 S C -0.697 173.336 174.600 -0.945 0.000 1.225 194 S CA -0.156 57.717 58.200 -0.546 0.000 0.991 194 S CB 0.888 63.955 63.200 -0.220 0.000 0.987 194 S HN 0.417 nan 8.310 nan 0.000 0.552 195 Y N -0.250 120.034 120.300 -0.026 0.000 2.425 195 Y HA 0.606 5.155 4.550 -0.001 0.000 0.344 195 Y C -0.388 175.629 175.900 0.194 0.000 0.969 195 Y CA -0.909 57.206 58.100 0.025 0.000 1.052 195 Y CB 1.364 39.696 38.460 -0.213 0.000 1.215 195 Y HN 0.241 nan 8.280 nan 0.000 0.451 196 V N 4.437 124.564 119.914 0.354 0.000 2.709 196 V HA 0.478 4.597 4.120 -0.002 0.000 0.308 196 V C -1.027 175.069 176.094 0.003 0.000 1.062 196 V CA -0.922 61.491 62.300 0.189 0.000 0.901 196 V CB 2.344 34.191 31.823 0.041 0.000 1.003 196 V HN 0.677 nan 8.190 nan 0.000 0.425 197 L N 4.877 125.900 121.223 -0.333 0.000 2.349 197 L HA 0.679 5.018 4.340 -0.002 0.000 0.278 197 L C -0.127 176.556 176.870 -0.311 0.000 0.996 197 L CA -0.513 53.958 54.840 -0.615 0.000 0.825 197 L CB 1.271 42.481 42.059 -1.415 0.000 1.243 197 L HN 0.763 nan 8.230 nan 0.000 0.412 198 R N 5.896 126.278 120.500 -0.197 0.000 2.255 198 R HA 0.449 4.788 4.340 -0.002 0.000 0.326 198 R C -0.764 175.475 176.300 -0.102 0.000 0.986 198 R CA -0.770 55.256 56.100 -0.123 0.000 0.847 198 R CB 0.926 31.180 30.300 -0.077 0.000 1.111 198 R HN 0.569 nan 8.270 nan 0.000 0.452 199 M N 5.268 124.817 119.600 -0.085 0.000 2.238 199 M HA 0.260 4.739 4.480 -0.002 0.000 0.347 199 M C -1.997 174.287 176.300 -0.025 0.000 1.173 199 M CA -2.214 53.058 55.300 -0.047 0.000 1.147 199 M CB 0.632 33.216 32.600 -0.027 0.000 1.547 199 M HN 0.482 nan 8.290 nan 0.000 0.455 200 P HA 0.186 nan 4.420 nan 0.000 0.276 200 P C -0.532 176.769 177.300 0.001 0.000 1.261 200 P CA -0.507 62.591 63.100 -0.003 0.000 0.800 200 P CB 0.412 32.116 31.700 0.006 0.000 1.066 201 S N -0.400 115.299 115.700 -0.000 0.000 2.576 201 S HA 0.023 4.492 4.470 -0.002 0.000 0.272 201 S C 1.259 175.863 174.600 0.006 0.000 1.352 201 S CA 0.001 58.202 58.200 0.001 0.000 1.021 201 S CB -0.108 63.091 63.200 -0.001 0.000 0.887 201 S HN 0.332 nan 8.310 nan 0.000 0.542 202 S N 1.499 117.204 115.700 0.008 0.000 2.374 202 S HA -0.190 4.279 4.470 -0.002 0.000 0.227 202 S C 1.974 176.576 174.600 0.004 0.000 1.037 202 S CA 1.654 59.860 58.200 0.010 0.000 1.024 202 S CB -0.667 62.538 63.200 0.008 0.000 0.861 202 S HN 0.954 nan 8.310 nan 0.000 0.456 203 E N 1.144 121.344 120.200 -0.000 0.000 2.265 203 E HA -0.129 4.220 4.350 -0.002 0.000 0.196 203 E C 1.541 178.140 176.600 -0.002 0.000 0.996 203 E CA 0.837 57.236 56.400 -0.003 0.000 0.832 203 E CB -0.222 29.475 29.700 -0.004 0.000 0.756 203 E HN 0.413 nan 8.360 nan 0.000 0.491 204 R N 0.520 121.021 120.500 0.001 0.000 2.359 204 R HA 0.311 4.650 4.340 -0.002 0.000 0.231 204 R C 0.255 176.559 176.300 0.007 0.000 0.913 204 R CA -0.258 55.844 56.100 0.002 0.000 1.075 204 R CB 0.244 30.546 30.300 0.002 0.000 1.087 204 R HN 0.163 nan 8.270 nan 0.000 0.515 205 I N 2.009 122.585 120.570 0.010 0.000 2.556 205 I HA -0.045 4.124 4.170 -0.002 0.000 0.284 205 I C 0.231 176.353 176.117 0.009 0.000 1.114 205 I CA 0.726 62.037 61.300 0.018 0.000 1.418 205 I CB 0.591 38.607 38.000 0.027 0.000 1.394 205 I HN -0.000 nan 8.210 nan 0.000 0.552 206 E N 6.784 126.992 120.200 0.014 0.000 2.187 206 E HA 0.564 4.913 4.350 -0.002 0.000 0.268 206 E C -1.016 175.585 176.600 0.001 0.000 0.896 206 E CA -0.711 55.691 56.400 0.003 0.000 0.766 206 E CB 2.370 32.074 29.700 0.007 0.000 1.142 206 E HN 0.307 nan 8.360 nan 0.000 0.408 207 I N 2.401 122.956 120.570 -0.025 0.000 2.582 207 I HA 0.181 4.350 4.170 -0.002 0.000 0.292 207 I C -0.326 175.757 176.117 -0.057 0.000 1.066 207 I CA -0.992 60.277 61.300 -0.050 0.000 1.053 207 I CB 1.772 39.709 38.000 -0.106 0.000 1.241 207 I HN 0.461 nan 8.210 nan 0.000 0.421 208 N N 5.671 124.336 118.700 -0.059 0.000 2.415 208 N HA 0.068 4.807 4.740 -0.002 0.000 0.250 208 N C 0.729 176.189 175.510 -0.084 0.000 1.127 208 N CA -0.016 53.002 53.050 -0.053 0.000 0.945 208 N CB 0.726 39.191 38.487 -0.036 0.000 1.196 208 N HN 0.250 nan 8.380 nan 0.000 0.499 209 K N 1.645 122.001 120.400 -0.074 0.000 2.442 209 K HA -0.012 4.307 4.320 -0.002 0.000 0.198 209 K C 1.033 177.587 176.600 -0.077 0.000 1.044 209 K CA 0.547 56.783 56.287 -0.085 0.000 0.948 209 K CB -0.150 32.310 32.500 -0.066 0.000 0.762 209 K HN 0.427 nan 8.250 nan 0.000 0.472 210 S N 0.539 116.205 115.700 -0.056 0.000 2.489 210 S HA 0.047 4.516 4.470 -0.002 0.000 0.228 210 S C 1.460 176.037 174.600 -0.040 0.000 0.995 210 S CA 0.752 58.929 58.200 -0.037 0.000 0.934 210 S CB 0.245 63.435 63.200 -0.017 0.000 0.771 210 S HN 0.198 nan 8.310 nan 0.000 0.522 211 K N -0.124 120.230 120.400 -0.077 0.000 2.462 211 K HA 0.419 4.738 4.320 -0.002 0.000 0.201 211 K C 0.229 176.657 176.600 -0.287 0.000 1.268 211 K CA 0.387 56.615 56.287 -0.099 0.000 0.933 211 K CB 0.744 33.214 32.500 -0.051 0.000 1.162 211 K HN 0.273 nan 8.250 nan 0.000 0.527 212 I N 1.262 121.635 120.570 -0.329 0.000 2.689 212 I HA 0.382 4.551 4.170 -0.002 0.000 0.299 212 I C -0.769 175.135 176.117 -0.355 0.000 1.059 212 I CA -0.759 60.244 61.300 -0.495 0.000 1.055 212 I CB 2.267 39.934 38.000 -0.556 0.000 1.243 212 I HN -0.203 nan 8.210 nan 0.000 0.425 213 M N 6.364 125.740 119.600 -0.374 0.000 2.395 213 M HA 0.598 5.077 4.480 -0.002 0.000 0.307 213 M C -0.956 175.124 176.300 -0.366 0.000 1.091 213 M CA -0.633 54.493 55.300 -0.289 0.000 0.919 213 M CB 2.772 35.247 32.600 -0.209 0.000 1.662 213 M HN 0.464 nan 8.290 nan 0.000 0.440 214 I N -0.685 119.697 120.570 -0.313 0.000 2.740 214 I HA 0.816 4.985 4.170 -0.002 0.000 0.303 214 I C -1.034 175.000 176.117 -0.140 0.000 1.044 214 I CA -0.823 60.297 61.300 -0.300 0.000 1.064 214 I CB 2.103 39.895 38.000 -0.345 0.000 1.249 214 I HN 0.600 nan 8.210 nan 0.000 0.433 215 R N 2.133 122.588 120.500 -0.075 0.000 2.799 215 R HA 0.359 4.698 4.340 -0.002 0.000 0.270 215 R C 0.528 176.830 176.300 0.003 0.000 1.010 215 R CA -0.739 55.347 56.100 -0.023 0.000 0.916 215 R CB 1.741 32.044 30.300 0.004 0.000 1.228 215 R HN 0.881 nan 8.270 nan 0.000 0.469 216 S N 0.726 116.430 115.700 0.007 0.000 2.359 216 S HA -0.094 4.376 4.470 -0.002 0.000 0.224 216 S C 0.964 175.581 174.600 0.028 0.000 1.035 216 S CA 1.542 59.750 58.200 0.013 0.000 1.018 216 S CB 0.047 63.247 63.200 -0.000 0.000 0.876 216 S HN 0.478 nan 8.310 nan 0.000 0.448 217 M N -0.073 119.548 119.600 0.034 0.000 2.644 217 M HA 0.572 5.051 4.480 -0.002 0.000 0.304 217 M C 0.836 177.183 176.300 0.079 0.000 1.215 217 M CA -0.736 54.596 55.300 0.053 0.000 0.871 217 M CB 1.528 34.159 32.600 0.052 0.000 1.740 217 M HN -0.027 nan 8.290 nan 0.000 0.464 218 E N 1.914 122.174 120.200 0.099 0.000 2.160 218 E HA -0.168 4.181 4.350 -0.002 0.000 0.195 218 E C 1.341 178.042 176.600 0.168 0.000 0.991 218 E CA 1.707 58.189 56.400 0.137 0.000 0.810 218 E CB -0.424 29.333 29.700 0.094 0.000 0.742 218 E HN 0.852 nan 8.360 nan 0.000 0.466 219 M N 0.835 120.521 119.600 0.143 0.000 2.279 219 M HA -0.045 4.435 4.480 -0.002 0.000 0.264 219 M C 1.775 178.126 176.300 0.086 0.000 1.062 219 M CA 1.235 56.607 55.300 0.119 0.000 1.099 219 M CB -0.836 31.835 32.600 0.120 0.000 1.394 219 M HN 0.173 nan 8.290 nan 0.000 0.426 220 E N 0.192 120.445 120.200 0.087 0.000 2.347 220 E HA -0.038 4.311 4.350 -0.002 0.000 0.196 220 E C 1.983 178.653 176.600 0.117 0.000 1.008 220 E CA 0.424 56.887 56.400 0.106 0.000 0.852 220 E CB -0.105 29.640 29.700 0.075 0.000 0.783 220 E HN 0.478 nan 8.360 nan 0.000 0.505 221 L N 0.413 121.649 121.223 0.021 0.000 2.313 221 L HA -0.056 4.283 4.340 -0.002 0.000 0.214 221 L C 2.154 178.782 176.870 -0.403 0.000 1.119 221 L CA 0.349 55.095 54.840 -0.158 0.000 0.809 221 L CB -0.218 41.807 42.059 -0.056 0.000 0.933 221 L HN 0.168 nan 8.230 nan 0.000 0.449 222 I N 0.349 120.771 120.570 -0.246 0.000 2.118 222 I HA -0.373 3.796 4.170 -0.002 0.000 0.241 222 I C 2.807 178.870 176.117 -0.090 0.000 1.070 222 I CA 1.758 62.921 61.300 -0.228 0.000 1.327 222 I CB -0.628 37.350 38.000 -0.038 0.000 1.034 222 I HN 0.478 nan 8.210 nan 0.000 0.405 223 H N 1.525 120.541 119.070 -0.091 0.000 2.457 223 H HA -0.093 4.462 4.556 -0.002 0.000 0.294 223 H C 2.061 177.339 175.328 -0.082 0.000 1.064 223 H CA 1.240 57.258 56.048 -0.050 0.000 1.330 223 H CB -0.631 29.111 29.762 -0.033 0.000 1.395 223 H HN 0.353 nan 8.280 nan 0.000 0.541 224 L N 0.570 121.324 121.223 -0.782 0.000 2.093 224 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 224 L C 2.851 179.509 176.870 -0.354 0.000 1.085 224 L CA 0.727 55.197 54.840 -0.616 0.000 0.755 224 L CB -0.233 41.505 42.059 -0.535 0.000 0.904 224 L HN 0.111 nan 8.230 nan 0.000 0.435 225 V N -0.219 119.466 119.914 -0.382 0.000 2.453 225 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 225 V C 2.286 178.339 176.094 -0.068 0.000 1.048 225 V CA 1.476 63.602 62.300 -0.289 0.000 1.049 225 V CB -0.399 31.071 31.823 -0.587 0.000 0.672 225 V HN 0.441 nan 8.190 nan 0.000 0.457 226 E N 0.885 121.090 120.200 0.007 0.000 2.150 226 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 226 E C 2.239 178.841 176.600 0.003 0.000 0.985 226 E CA 1.535 57.972 56.400 0.061 0.000 0.814 226 E CB -0.190 29.559 29.700 0.082 0.000 0.752 226 E HN 0.731 nan 8.360 nan 0.000 0.466 227 S N -0.924 114.752 115.700 -0.040 0.000 2.527 227 S HA 0.136 4.605 4.470 -0.002 0.000 0.222 227 S C 1.661 176.231 174.600 -0.050 0.000 0.985 227 S CA 0.496 58.674 58.200 -0.037 0.000 0.921 227 S CB 0.524 63.697 63.200 -0.045 0.000 0.772 227 S HN 0.380 nan 8.310 nan 0.000 0.529 228 G N 1.108 109.868 108.800 -0.066 0.000 2.194 228 G HA2 -0.277 3.683 3.960 -0.002 0.000 0.236 228 G HA3 -0.277 3.683 3.960 -0.002 0.000 0.236 228 G C 0.614 175.465 174.900 -0.082 0.000 0.987 228 G CA 0.327 45.387 45.100 -0.066 0.000 0.635 228 G HN 0.528 nan 8.290 nan 0.000 0.520 229 E N -0.414 119.723 120.200 -0.105 0.000 2.160 229 E HA 0.076 4.425 4.350 -0.002 0.000 0.195 229 E C 1.040 177.574 176.600 -0.110 0.000 0.991 229 E CA 0.713 57.047 56.400 -0.111 0.000 0.810 229 E CB 0.088 29.700 29.700 -0.146 0.000 0.742 229 E HN 0.547 nan 8.360 nan 0.000 0.466 230 L N 0.366 121.510 121.223 -0.132 0.000 2.354 230 L HA 0.199 4.539 4.340 -0.002 0.000 0.269 230 L C 0.458 177.272 176.870 -0.094 0.000 1.005 230 L CA -0.665 54.117 54.840 -0.097 0.000 0.819 230 L CB 1.870 43.847 42.059 -0.136 0.000 1.311 230 L HN -0.113 nan 8.230 nan 0.000 0.423 231 D N 0.658 121.033 120.400 -0.041 0.000 2.262 231 D HA 0.053 4.692 4.640 -0.002 0.000 0.212 231 D C -0.543 175.490 176.300 -0.444 0.000 0.964 231 D CA 1.437 55.311 54.000 -0.211 0.000 0.875 231 D CB 0.570 41.308 40.800 -0.104 0.000 0.996 231 D HN 0.247 nan 8.370 nan 0.000 0.497 232 Y N -0.820 119.574 120.300 0.157 0.000 2.581 232 Y HA 0.420 4.970 4.550 -0.001 0.000 0.345 232 Y C -0.575 175.498 175.900 0.288 0.000 1.036 232 Y CA -1.448 56.772 58.100 0.201 0.000 1.042 232 Y CB 1.939 40.459 38.460 0.100 0.000 1.289 232 Y HN -0.208 nan 8.280 nan 0.000 0.471 233 F N -0.778 119.208 119.950 0.059 0.000 2.641 233 F HA 0.703 5.229 4.527 -0.000 0.000 0.308 233 F C -2.054 173.687 175.800 -0.099 0.000 1.105 233 F CA -1.559 56.464 58.000 0.037 0.000 0.964 233 F CB 1.163 40.145 39.000 -0.030 0.000 1.294 233 F HN 0.235 nan 8.300 nan 0.000 0.442 234 F N 4.107 124.106 119.950 0.082 0.000 2.438 234 F HA 0.633 5.159 4.527 -0.002 0.000 0.356 234 F C -0.018 175.540 175.800 -0.404 0.000 1.099 234 F CA -0.255 57.650 58.000 -0.158 0.000 1.185 234 F CB 1.351 40.341 39.000 -0.017 0.000 1.115 234 F HN 0.516 nan 8.300 nan 0.000 0.526 235 I N 2.731 123.034 120.570 -0.445 0.000 3.066 235 I HA 0.363 4.532 4.170 -0.002 0.000 0.307 235 I C -1.634 174.193 176.117 -0.484 0.000 1.366 235 I CA -1.155 59.786 61.300 -0.598 0.000 0.972 235 I CB 1.197 38.535 38.000 -1.103 0.000 1.307 235 I HN 0.263 nan 8.210 nan 0.000 0.470 236 Y N 3.706 123.896 120.300 -0.184 0.000 2.480 236 Y HA 0.203 4.752 4.550 -0.002 0.000 0.338 236 Y C 1.622 177.373 175.900 -0.249 0.000 1.220 236 Y CA 0.353 58.361 58.100 -0.153 0.000 1.430 236 Y CB 0.446 38.883 38.460 -0.038 0.000 1.311 236 Y HN 0.574 nan 8.280 nan 0.000 0.575 237 K N 0.852 121.168 120.400 -0.140 0.000 2.063 237 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 237 K C 2.072 178.549 176.600 -0.206 0.000 1.048 237 K CA 1.879 57.932 56.287 -0.389 0.000 0.928 237 K CB -0.130 32.153 32.500 -0.362 0.000 0.713 237 K HN 0.839 nan 8.250 nan 0.000 0.442 238 S N -0.158 115.507 115.700 -0.059 0.000 2.368 238 S HA -0.119 4.350 4.470 -0.002 0.000 0.225 238 S C 2.013 176.650 174.600 0.062 0.000 1.030 238 S CA 1.425 59.615 58.200 -0.017 0.000 0.999 238 S CB -0.567 62.604 63.200 -0.047 0.000 0.844 238 S HN 0.134 nan 8.310 nan 0.000 0.459 239 V N 2.513 122.505 119.914 0.129 0.000 2.453 239 V HA -0.029 4.090 4.120 -0.002 0.000 0.247 239 V C 3.152 179.431 176.094 0.309 0.000 1.048 239 V CA 1.413 63.866 62.300 0.255 0.000 1.049 239 V CB -1.505 30.481 31.823 0.273 0.000 0.672 239 V HN 0.666 nan 8.190 nan 0.000 0.457 240 A N 0.030 122.939 122.820 0.149 0.000 1.883 240 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 240 A C 2.300 180.067 177.584 0.304 0.000 1.186 240 A CA 2.175 54.368 52.037 0.260 0.000 0.624 240 A CB -0.440 18.529 19.000 -0.053 0.000 0.822 240 A HN 0.543 nan 8.150 nan 0.000 0.444 241 K N -0.741 119.758 120.400 0.164 0.000 2.057 241 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 241 K C 2.344 179.003 176.600 0.099 0.000 1.050 241 K CA 1.631 58.012 56.287 0.157 0.000 0.935 241 K CB -0.215 32.350 32.500 0.108 0.000 0.715 241 K HN 0.604 nan 8.250 nan 0.000 0.439 242 Q N -0.247 119.609 119.800 0.094 0.000 2.135 242 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 242 Q C 1.357 177.270 176.000 -0.145 0.000 0.981 242 Q CA 1.177 56.972 55.803 -0.014 0.000 0.856 242 Q CB 0.051 28.797 28.738 0.015 0.000 0.902 242 Q HN 0.451 nan 8.270 nan 0.000 0.425 243 H N -1.626 117.487 119.070 0.072 0.000 2.529 243 H HA 0.197 4.752 4.556 -0.002 0.000 0.277 243 H C 0.689 175.830 175.328 -0.312 0.000 1.004 243 H CA 0.583 56.602 56.048 -0.048 0.000 1.167 243 H CB 0.865 30.704 29.762 0.127 0.000 1.445 243 H HN 0.430 nan 8.280 nan 0.000 0.554 244 G N 1.315 110.058 108.800 -0.095 0.000 2.198 244 G HA2 -0.278 3.682 3.960 -0.002 0.000 0.257 244 G HA3 -0.278 3.682 3.960 -0.002 0.000 0.257 244 G C -0.350 174.424 174.900 -0.210 0.000 1.042 244 G CA -0.097 44.911 45.100 -0.153 0.000 0.791 244 G HN 0.168 nan 8.290 nan 0.000 0.502 245 F N 0.175 120.201 119.950 0.127 0.000 2.397 245 F HA 0.553 5.079 4.527 -0.002 0.000 0.331 245 F C 0.753 176.567 175.800 0.022 0.000 1.090 245 F CA -1.376 56.675 58.000 0.086 0.000 1.065 245 F CB 1.007 40.131 39.000 0.206 0.000 1.184 245 F HN 0.067 nan 8.300 nan 0.000 0.499 246 N N 1.856 120.532 118.700 -0.039 0.000 2.408 246 N HA 0.447 5.186 4.740 -0.002 0.000 0.260 246 N C -1.080 174.224 175.510 -0.343 0.000 1.242 246 N CA -0.042 52.780 53.050 -0.381 0.000 0.959 246 N CB 0.671 38.688 38.487 -0.783 0.000 1.201 246 N HN 0.453 nan 8.380 nan 0.000 0.511 247 F N -2.047 117.733 119.950 -0.283 0.000 2.719 247 F HA 0.473 4.999 4.527 -0.002 0.000 0.309 247 F C -1.436 174.456 175.800 0.153 0.000 1.138 247 F CA -1.222 56.771 58.000 -0.012 0.000 0.943 247 F CB 0.409 39.387 39.000 -0.036 0.000 1.304 247 F HN 0.020 nan 8.300 nan 0.000 0.445 248 V N 1.692 121.858 119.914 0.421 0.000 2.407 248 V HA 0.299 4.418 4.120 -0.002 0.000 0.278 248 V C -0.065 176.151 176.094 0.203 0.000 1.037 248 V CA -0.492 61.940 62.300 0.219 0.000 0.900 248 V CB 1.215 33.093 31.823 0.092 0.000 0.983 248 V HN 0.861 nan 8.190 nan 0.000 0.459 249 E N 4.659 124.963 120.200 0.172 0.000 2.289 249 E HA 0.420 4.769 4.350 -0.002 0.000 0.278 249 E C -0.901 175.692 176.600 -0.012 0.000 1.032 249 E CA -0.444 56.037 56.400 0.135 0.000 0.854 249 E CB 0.765 30.551 29.700 0.144 0.000 1.046 249 E HN 0.574 nan 8.360 nan 0.000 0.409 250 L N 5.398 126.558 121.223 -0.105 0.000 2.399 250 L HA 0.454 4.793 4.340 -0.002 0.000 0.265 250 L C -1.996 174.800 176.870 -0.123 0.000 1.089 250 L CA -2.507 52.227 54.840 -0.176 0.000 0.802 250 L CB 0.746 42.625 42.059 -0.300 0.000 1.180 250 L HN 0.511 nan 8.230 nan 0.000 0.454 251 P HA -0.094 nan 4.420 nan 0.000 0.265 251 P C 0.667 177.775 177.300 -0.320 0.000 1.187 251 P CA 0.099 63.001 63.100 -0.331 0.000 0.766 251 P CB 0.693 31.903 31.700 -0.816 0.000 0.820 252 V N 2.828 122.540 119.914 -0.337 0.000 2.720 252 V HA -0.236 3.883 4.120 -0.002 0.000 0.256 252 V C 1.536 177.383 176.094 -0.413 0.000 1.082 252 V CA 2.011 64.097 62.300 -0.358 0.000 1.101 252 V CB -0.898 30.635 31.823 -0.483 0.000 0.693 252 V HN 0.500 nan 8.190 nan 0.000 0.479 253 E N 0.276 120.174 120.200 -0.504 0.000 2.338 253 E HA -0.052 4.297 4.350 -0.002 0.000 0.197 253 E C 1.658 178.257 176.600 -0.000 0.000 1.007 253 E CA 1.612 57.837 56.400 -0.292 0.000 0.849 253 E CB -0.056 29.454 29.700 -0.316 0.000 0.774 253 E HN 0.924 nan 8.360 nan 0.000 0.506 254 I N -3.033 117.487 120.570 -0.083 0.000 4.439 254 I HA 0.191 4.360 4.170 -0.002 0.000 0.331 254 I C 0.641 176.697 176.117 -0.102 0.000 1.345 254 I CA -0.084 61.206 61.300 -0.018 0.000 1.193 254 I CB 0.588 38.574 38.000 -0.024 0.000 1.221 254 I HN -0.164 nan 8.210 nan 0.000 0.429 255 D N 2.116 122.435 120.400 -0.134 0.000 2.339 255 D HA 0.025 4.664 4.640 -0.002 0.000 0.217 255 D C 1.201 177.336 176.300 -0.275 0.000 1.050 255 D CA -0.081 53.811 54.000 -0.180 0.000 0.856 255 D CB -0.159 40.560 40.800 -0.135 0.000 0.922 255 D HN 0.491 nan 8.370 nan 0.000 0.518 256 L N 0.150 120.989 121.223 -0.640 0.000 4.179 256 L HA -0.301 4.038 4.340 -0.002 0.000 0.418 256 L C 1.464 178.130 176.870 -0.340 0.000 1.168 256 L CA 0.685 54.927 54.840 -0.997 0.000 0.972 256 L CB -2.557 39.186 42.059 -0.528 0.000 2.005 256 L HN 0.295 nan 8.230 nan 0.000 0.935 257 S N -3.122 112.533 115.700 -0.075 0.000 2.470 257 S HA 0.087 4.556 4.470 -0.002 0.000 0.222 257 S C 0.843 175.550 174.600 0.178 0.000 1.024 257 S CA 0.554 58.790 58.200 0.060 0.000 0.931 257 S CB 0.680 63.899 63.200 0.031 0.000 0.791 257 S HN 0.393 nan 8.310 nan 0.000 0.513 258 S N 2.004 117.910 115.700 0.344 0.000 2.451 258 S HA 0.547 5.017 4.470 -0.002 0.000 0.301 258 S C -2.216 172.586 174.600 0.337 0.000 1.116 258 S CA -1.774 56.619 58.200 0.321 0.000 1.093 258 S CB 1.343 64.755 63.200 0.353 0.000 1.017 258 S HN -0.010 nan 8.310 nan 0.000 0.482 259 P HA -0.059 nan 4.420 nan 0.000 0.218 259 P C 0.189 177.530 177.300 0.069 0.000 1.148 259 P CA 1.177 64.361 63.100 0.140 0.000 0.822 259 P CB 0.018 31.770 31.700 0.087 0.000 0.784 260 D N -2.827 117.606 120.400 0.054 0.000 2.350 260 D HA -0.119 4.520 4.640 -0.002 0.000 0.216 260 D C 0.530 176.596 176.300 -0.391 0.000 0.968 260 D CA 0.883 54.807 54.000 -0.126 0.000 0.894 260 D CB -0.417 40.306 40.800 -0.127 0.000 0.909 260 D HN 0.340 nan 8.370 nan 0.000 0.520 261 Y N -0.604 119.545 120.300 -0.252 0.000 2.636 261 Y HA 0.433 4.982 4.550 -0.001 0.000 0.260 261 Y C 1.841 177.252 175.900 -0.815 0.000 1.177 261 Y CA -0.539 57.231 58.100 -0.550 0.000 1.209 261 Y CB 0.288 38.321 38.460 -0.713 0.000 1.166 261 Y HN -0.082 nan 8.280 nan 0.000 0.531 262 A N 0.412 123.056 122.820 -0.293 0.000 1.958 262 A HA -0.267 4.053 4.320 -0.002 0.000 0.221 262 A C 2.016 179.550 177.584 -0.082 0.000 1.178 262 A CA 2.146 54.131 52.037 -0.087 0.000 0.642 262 A CB -0.287 18.733 19.000 0.034 0.000 0.816 262 A HN 0.544 nan 8.150 nan 0.000 0.453 263 E N -0.462 119.665 120.200 -0.122 0.000 2.150 263 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 263 E C 1.890 178.461 176.600 -0.048 0.000 0.985 263 E CA 0.971 57.330 56.400 -0.069 0.000 0.814 263 E CB -0.219 29.433 29.700 -0.080 0.000 0.752 263 E HN 0.665 nan 8.360 nan 0.000 0.466 264 L N -0.171 120.992 121.223 -0.101 0.000 2.095 264 L HA -0.110 4.229 4.340 -0.002 0.000 0.204 264 L C 2.239 179.167 176.870 0.097 0.000 1.080 264 L CA 0.677 55.511 54.840 -0.011 0.000 0.759 264 L CB -0.376 41.689 42.059 0.010 0.000 0.914 264 L HN 0.148 nan 8.230 nan 0.000 0.439 265 Y N 0.460 120.811 120.300 0.086 0.000 2.274 265 Y HA -0.198 4.351 4.550 -0.001 0.000 0.290 265 Y C 3.034 178.964 175.900 0.050 0.000 1.145 265 Y CA 0.832 58.971 58.100 0.064 0.000 1.203 265 Y CB -1.387 37.119 38.460 0.078 0.000 0.984 265 Y HN 0.283 nan 8.280 nan 0.000 0.533 266 S N -0.464 115.347 115.700 0.185 0.000 2.547 266 S HA -0.095 4.374 4.470 -0.002 0.000 0.235 266 S C 1.602 176.246 174.600 0.073 0.000 0.980 266 S CA 0.468 58.734 58.200 0.110 0.000 0.941 266 S CB -0.212 63.030 63.200 0.070 0.000 0.763 266 S HN 0.227 nan 8.310 nan 0.000 0.532 267 K N 1.485 121.934 120.400 0.083 0.000 2.439 267 K HA 0.133 4.452 4.320 -0.002 0.000 0.197 267 K C 0.806 177.452 176.600 0.076 0.000 1.041 267 K CA 0.428 56.752 56.287 0.060 0.000 0.970 267 K CB -0.243 32.315 32.500 0.096 0.000 0.773 267 K HN 0.632 nan 8.250 nan 0.000 0.479 268 V N -1.688 118.276 119.914 0.084 0.000 2.680 268 V HA 0.613 4.732 4.120 -0.002 0.000 0.309 268 V C -0.595 175.573 176.094 0.123 0.000 1.052 268 V CA -1.172 61.182 62.300 0.090 0.000 0.908 268 V CB 2.318 34.121 31.823 -0.032 0.000 1.001 268 V HN -0.016 nan 8.190 nan 0.000 0.431 269 K N 2.524 123.043 120.400 0.197 0.000 2.498 269 K HA 0.822 5.141 4.320 -0.002 0.000 0.254 269 K C -2.125 174.525 176.600 0.082 0.000 0.933 269 K CA -0.654 55.688 56.287 0.091 0.000 0.806 269 K CB 2.744 35.261 32.500 0.029 0.000 1.301 269 K HN 0.704 nan 8.250 nan 0.000 0.432 270 V N 3.356 123.231 119.914 -0.065 0.000 2.588 270 V HA 0.383 4.502 4.120 -0.002 0.000 0.304 270 V C -0.776 175.210 176.094 -0.180 0.000 1.042 270 V CA -0.941 61.266 62.300 -0.156 0.000 0.877 270 V CB 1.819 33.538 31.823 -0.175 0.000 0.996 270 V HN 0.542 nan 8.190 nan 0.000 0.425 271 V N 6.175 125.999 119.914 -0.150 0.000 2.350 271 V HA 0.397 4.517 4.120 -0.002 0.000 0.276 271 V C 0.244 176.273 176.094 -0.109 0.000 1.028 271 V CA -0.420 61.807 62.300 -0.122 0.000 0.860 271 V CB 1.137 32.907 31.823 -0.090 0.000 0.990 271 V HN 0.623 nan 8.190 nan 0.000 0.453 272 L N 3.434 124.593 121.223 -0.108 0.000 2.472 272 L HA 0.314 4.653 4.340 -0.002 0.000 0.260 272 L C 1.922 178.767 176.870 -0.042 0.000 1.209 272 L CA -0.029 54.772 54.840 -0.065 0.000 0.817 272 L CB 0.368 42.394 42.059 -0.055 0.000 1.106 272 L HN 0.712 nan 8.230 nan 0.000 0.479 273 A N 1.723 124.531 122.820 -0.020 0.000 1.978 273 A HA -0.193 4.126 4.320 -0.002 0.000 0.220 273 A C 1.669 179.244 177.584 -0.016 0.000 1.170 273 A CA 1.805 53.833 52.037 -0.015 0.000 0.636 273 A CB -0.797 18.200 19.000 -0.004 0.000 0.810 273 A HN 0.947 nan 8.150 nan 0.000 0.448 274 N N -0.874 117.817 118.700 -0.015 0.000 2.521 274 N HA 0.196 4.935 4.740 -0.002 0.000 0.188 274 N C 1.041 176.539 175.510 -0.019 0.000 1.146 274 N CA 1.316 54.358 53.050 -0.014 0.000 0.893 274 N CB -0.503 37.978 38.487 -0.010 0.000 0.975 274 N HN 0.821 nan 8.380 nan 0.000 0.451 275 G N -0.725 108.057 108.800 -0.029 0.000 2.195 275 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.246 275 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.246 275 G C -0.242 174.631 174.900 -0.045 0.000 0.984 275 G CA 0.105 45.185 45.100 -0.033 0.000 0.633 275 G HN 0.365 nan 8.290 nan 0.000 0.525 276 K N 1.514 121.881 120.400 -0.055 0.000 2.249 276 K HA 0.438 4.757 4.320 -0.002 0.000 0.280 276 K C 0.323 176.858 176.600 -0.108 0.000 1.033 276 K CA -0.129 56.114 56.287 -0.074 0.000 0.946 276 K CB 1.051 33.506 32.500 -0.076 0.000 1.005 276 K HN 0.565 nan 8.250 nan 0.000 0.469 277 E N 1.462 121.596 120.200 -0.109 0.000 2.174 277 E HA 0.238 4.587 4.350 -0.002 0.000 0.282 277 E C -0.380 176.115 176.600 -0.175 0.000 0.992 277 E CA -0.821 55.501 56.400 -0.130 0.000 0.803 277 E CB 1.436 31.083 29.700 -0.089 0.000 1.090 277 E HN 0.318 nan 8.360 nan 0.000 0.396 278 V N 0.461 120.222 119.914 -0.256 0.000 2.495 278 V HA 0.564 4.683 4.120 -0.002 0.000 0.298 278 V C -0.106 175.866 176.094 -0.204 0.000 1.031 278 V CA -0.670 61.441 62.300 -0.315 0.000 0.871 278 V CB 1.713 33.118 31.823 -0.697 0.000 0.988 278 V HN 0.499 nan 8.190 nan 0.000 0.432 279 T N 3.531 118.019 114.554 -0.110 0.000 2.895 279 T HA 0.638 4.987 4.350 -0.002 0.000 0.283 279 T C 0.651 175.367 174.700 0.026 0.000 1.014 279 T CA 0.203 62.288 62.100 -0.026 0.000 1.037 279 T CB 1.543 70.409 68.868 -0.003 0.000 1.006 279 T HN 1.313 nan 8.240 nan 0.000 0.468 280 G N 2.466 111.309 108.800 0.073 0.000 2.254 280 G HA2 0.379 4.338 3.960 -0.002 0.000 0.253 280 G HA3 0.379 4.338 3.960 -0.002 0.000 0.253 280 G C -0.476 174.525 174.900 0.169 0.000 1.246 280 G CA 0.085 45.251 45.100 0.110 0.000 0.946 280 G HN 0.579 nan 8.290 nan 0.000 0.474 281 K N 2.816 123.304 120.400 0.147 0.000 2.536 281 K HA 0.349 4.668 4.320 -0.002 0.000 0.269 281 K C -2.800 173.919 176.600 0.198 0.000 0.965 281 K CA -1.849 54.574 56.287 0.227 0.000 0.860 281 K CB 2.717 35.322 32.500 0.176 0.000 1.423 281 K HN 0.171 nan 8.250 nan 0.000 0.438 282 P HA 0.053 nan 4.420 nan 0.000 0.265 282 P C -0.592 176.811 177.300 0.170 0.000 1.193 282 P CA 0.115 63.369 63.100 0.256 0.000 0.765 282 P CB 0.282 32.159 31.700 0.295 0.000 0.823 283 I N 3.128 123.765 120.570 0.111 0.000 2.581 283 I HA 0.036 4.205 4.170 -0.002 0.000 0.285 283 I C 0.003 176.224 176.117 0.172 0.000 1.129 283 I CA 0.539 61.922 61.300 0.138 0.000 1.397 283 I CB 0.044 38.129 38.000 0.142 0.000 1.399 283 I HN -0.001 nan 8.210 nan 0.000 0.537 284 V N 7.675 127.720 119.914 0.218 0.000 2.569 284 V HA 0.298 4.417 4.120 -0.002 0.000 0.301 284 V C -0.552 175.683 176.094 0.235 0.000 1.044 284 V CA -0.734 61.682 62.300 0.194 0.000 0.874 284 V CB 1.564 33.446 31.823 0.099 0.000 1.002 284 V HN 0.393 nan 8.190 nan 0.000 0.424 285 Y N 2.272 122.460 120.300 -0.186 0.000 2.309 285 Y HA 0.623 5.171 4.550 -0.002 0.000 0.327 285 Y C 1.054 176.902 175.900 -0.087 0.000 1.172 285 Y CA -0.041 57.909 58.100 -0.249 0.000 1.280 285 Y CB 1.718 39.748 38.460 -0.717 0.000 1.234 285 Y HN 0.719 nan 8.280 nan 0.000 0.512 286 G N 2.955 111.954 108.800 0.331 0.000 2.498 286 G HA2 0.679 4.638 3.960 -0.002 0.000 0.312 286 G HA3 0.679 4.638 3.960 -0.002 0.000 0.312 286 G C -1.945 173.290 174.900 0.558 0.000 1.230 286 G CA -0.702 44.678 45.100 0.465 0.000 0.968 286 G HN 0.636 nan 8.290 nan 0.000 0.481 287 I N -0.073 120.765 120.570 0.447 0.000 2.722 287 I HA 0.751 4.920 4.170 -0.002 0.000 0.295 287 I C -0.669 175.532 176.117 0.140 0.000 1.161 287 I CA -0.424 61.021 61.300 0.241 0.000 1.032 287 I CB 2.574 40.587 38.000 0.022 0.000 1.244 287 I HN 0.685 nan 8.210 nan 0.000 0.421 288 T N 6.341 120.861 114.554 -0.058 0.000 2.816 288 T HA 0.598 4.947 4.350 -0.002 0.000 0.299 288 T C -1.504 172.965 174.700 -0.385 0.000 1.230 288 T CA -0.471 61.336 62.100 -0.488 0.000 1.007 288 T CB 1.362 69.897 68.868 -0.554 0.000 1.289 288 T HN 0.377 nan 8.240 nan 0.000 0.508 289 I N 3.619 123.834 120.570 -0.591 0.000 2.354 289 I HA 0.356 4.525 4.170 -0.002 0.000 0.286 289 I C -2.269 173.694 176.117 -0.255 0.000 1.007 289 I CA -2.380 58.788 61.300 -0.221 0.000 1.167 289 I CB 2.071 40.105 38.000 0.058 0.000 1.320 289 I HN 0.444 nan 8.210 nan 0.000 0.458 290 P HA 0.051 nan 4.420 nan 0.000 0.267 290 P C 0.279 177.559 177.300 -0.033 0.000 1.200 290 P CA -0.112 62.942 63.100 -0.077 0.000 0.772 290 P CB 0.662 32.342 31.700 -0.034 0.000 0.855 291 K N 1.762 122.162 120.400 0.001 0.000 2.152 291 K HA -0.169 4.151 4.320 -0.002 0.000 0.206 291 K C 1.113 177.726 176.600 0.022 0.000 1.048 291 K CA 1.822 58.112 56.287 0.004 0.000 0.933 291 K CB -0.445 32.042 32.500 -0.022 0.000 0.721 291 K HN 0.636 nan 8.250 nan 0.000 0.447 292 N N 0.192 118.926 118.700 0.057 0.000 2.276 292 N HA 0.145 4.884 4.740 -0.002 0.000 0.212 292 N C -0.243 175.280 175.510 0.022 0.000 1.127 292 N CA -0.452 52.629 53.050 0.053 0.000 0.834 292 N CB 0.454 39.005 38.487 0.107 0.000 1.014 292 N HN -0.060 nan 8.380 nan 0.000 0.491 293 A N 1.167 123.984 122.820 -0.005 0.000 2.540 293 A HA -0.021 4.298 4.320 -0.002 0.000 0.239 293 A C 0.916 178.486 177.584 -0.025 0.000 1.061 293 A CA -0.070 51.943 52.037 -0.040 0.000 0.758 293 A CB 0.193 19.162 19.000 -0.052 0.000 0.991 293 A HN 0.512 nan 8.150 nan 0.000 0.502 294 E N 1.286 121.463 120.200 -0.038 0.000 2.216 294 E HA -0.044 4.305 4.350 -0.002 0.000 0.192 294 E C 0.014 176.604 176.600 -0.017 0.000 0.988 294 E CA 0.582 56.969 56.400 -0.021 0.000 0.834 294 E CB 0.152 29.839 29.700 -0.022 0.000 0.772 294 E HN 0.653 nan 8.360 nan 0.000 0.479 295 N N 0.766 119.447 118.700 -0.033 0.000 2.757 295 N HA 0.105 4.845 4.740 -0.002 0.000 0.296 295 N C 0.166 175.666 175.510 -0.017 0.000 1.874 295 N CA -0.030 53.008 53.050 -0.021 0.000 0.885 295 N CB 0.821 39.291 38.487 -0.029 0.000 1.242 295 N HN 0.039 nan 8.380 nan 0.000 0.488 296 R N 0.710 121.212 120.500 0.003 0.000 2.105 296 R HA -0.150 4.189 4.340 -0.002 0.000 0.239 296 R C 0.809 177.133 176.300 0.041 0.000 1.135 296 R CA 1.782 57.897 56.100 0.025 0.000 0.967 296 R CB 0.436 30.763 30.300 0.044 0.000 0.861 296 R HN 0.158 nan 8.270 nan 0.000 0.442 297 E N 0.638 120.860 120.200 0.038 0.000 2.058 297 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 297 E C 1.948 178.582 176.600 0.057 0.000 0.997 297 E CA 1.306 57.735 56.400 0.048 0.000 0.801 297 E CB -0.274 29.452 29.700 0.044 0.000 0.746 297 E HN 0.339 nan 8.360 nan 0.000 0.450 298 L N 0.071 121.319 121.223 0.042 0.000 2.093 298 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 298 L C 2.319 179.219 176.870 0.050 0.000 1.085 298 L CA 0.952 55.831 54.840 0.064 0.000 0.755 298 L CB -0.441 41.644 42.059 0.044 0.000 0.904 298 L HN 0.157 nan 8.230 nan 0.000 0.435 299 A N -0.371 122.446 122.820 -0.006 0.000 1.902 299 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 299 A C 2.330 179.959 177.584 0.074 0.000 1.181 299 A CA 1.729 53.751 52.037 -0.024 0.000 0.623 299 A CB -0.788 18.189 19.000 -0.037 0.000 0.818 299 A HN 0.191 nan 8.150 nan 0.000 0.443 300 V N 0.348 120.319 119.914 0.094 0.000 2.343 300 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 300 V C 2.574 178.731 176.094 0.105 0.000 1.051 300 V CA 2.172 64.534 62.300 0.103 0.000 1.036 300 V CB -0.692 31.178 31.823 0.079 0.000 0.654 300 V HN 0.521 nan 8.190 nan 0.000 0.451 301 E N -0.590 119.702 120.200 0.153 0.000 2.110 301 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 301 E C 1.969 178.745 176.600 0.294 0.000 0.988 301 E CA 1.347 57.897 56.400 0.249 0.000 0.804 301 E CB -0.418 29.492 29.700 0.350 0.000 0.745 301 E HN 0.652 nan 8.360 nan 0.000 0.458 302 F N 1.144 121.086 119.950 -0.014 0.000 2.146 302 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 302 F C 2.249 177.906 175.800 -0.238 0.000 1.096 302 F CA 0.917 58.726 58.000 -0.318 0.000 1.275 302 F CB -0.092 38.483 39.000 -0.708 0.000 1.008 302 F HN -0.203 nan 8.300 nan 0.000 0.480 303 V N 0.733 120.639 119.914 -0.013 0.000 2.343 303 V HA -0.328 3.791 4.120 -0.002 0.000 0.247 303 V C 2.335 178.319 176.094 -0.183 0.000 1.051 303 V CA 2.180 64.418 62.300 -0.104 0.000 1.036 303 V CB -0.711 31.156 31.823 0.073 0.000 0.654 303 V HN 0.277 nan 8.190 nan 0.000 0.451 304 K N -0.353 119.993 120.400 -0.089 0.000 2.063 304 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 304 K C 2.119 178.636 176.600 -0.138 0.000 1.048 304 K CA 1.742 57.981 56.287 -0.080 0.000 0.928 304 K CB -0.449 32.044 32.500 -0.011 0.000 0.713 304 K HN 0.342 nan 8.250 nan 0.000 0.442 305 L N 0.963 122.072 121.223 -0.190 0.000 2.017 305 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 305 L C 1.999 178.628 176.870 -0.403 0.000 1.073 305 L CA 1.524 56.222 54.840 -0.237 0.000 0.745 305 L CB -0.422 41.498 42.059 -0.233 0.000 0.894 305 L HN -0.106 nan 8.230 nan 0.000 0.432 306 V N 0.899 120.377 119.914 -0.727 0.000 2.392 306 V HA -0.277 3.843 4.120 -0.002 0.000 0.249 306 V C 2.292 178.157 176.094 -0.383 0.000 1.059 306 V CA 2.211 63.969 62.300 -0.902 0.000 1.051 306 V CB -0.791 30.326 31.823 -1.176 0.000 0.658 306 V HN 0.707 nan 8.190 nan 0.000 0.455 307 I N -1.096 119.327 120.570 -0.245 0.000 3.875 307 I HA 0.243 4.412 4.170 -0.002 0.000 0.329 307 I C 1.081 177.173 176.117 -0.042 0.000 1.295 307 I CA -0.080 61.173 61.300 -0.077 0.000 1.129 307 I CB -0.155 37.820 38.000 -0.042 0.000 1.008 307 I HN 0.320 nan 8.210 nan 0.000 0.413 308 S N 0.494 116.156 115.700 -0.063 0.000 2.655 308 S HA 0.272 4.741 4.470 -0.002 0.000 0.265 308 S C 0.854 175.453 174.600 -0.000 0.000 1.240 308 S CA -0.425 57.757 58.200 -0.029 0.000 0.986 308 S CB 1.364 64.543 63.200 -0.034 0.000 0.985 308 S HN 0.386 nan 8.310 nan 0.000 0.562 309 E N 0.422 120.625 120.200 0.006 0.000 2.110 309 E HA -0.210 4.140 4.350 -0.002 0.000 0.193 309 E C 1.930 178.547 176.600 0.028 0.000 0.988 309 E CA 1.357 57.767 56.400 0.017 0.000 0.804 309 E CB -0.175 29.531 29.700 0.011 0.000 0.745 309 E HN 0.872 nan 8.360 nan 0.000 0.458 310 E N 0.438 120.653 120.200 0.026 0.000 2.085 310 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 310 E C 2.187 178.838 176.600 0.085 0.000 0.994 310 E CA 1.292 57.717 56.400 0.042 0.000 0.801 310 E CB -0.180 29.540 29.700 0.034 0.000 0.743 310 E HN 0.269 nan 8.360 nan 0.000 0.453 311 G N 0.211 109.061 108.800 0.085 0.000 2.408 311 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 311 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 311 G C 1.426 176.462 174.900 0.226 0.000 1.150 311 G CA 0.686 45.906 45.100 0.200 0.000 0.776 311 G HN 0.284 nan 8.290 nan 0.000 0.542 312 Q N -0.080 119.792 119.800 0.121 0.000 2.124 312 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 312 Q C 2.484 178.531 176.000 0.077 0.000 0.977 312 Q CA 1.189 57.054 55.803 0.103 0.000 0.850 312 Q CB -0.030 28.746 28.738 0.063 0.000 0.901 312 Q HN 0.334 nan 8.270 nan 0.000 0.429 313 E N 0.613 120.850 120.200 0.062 0.000 2.107 313 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 313 E C 1.977 178.591 176.600 0.024 0.000 0.982 313 E CA 0.695 57.116 56.400 0.035 0.000 0.809 313 E CB -0.102 29.614 29.700 0.027 0.000 0.756 313 E HN 0.416 nan 8.360 nan 0.000 0.459 314 I N 0.792 121.388 120.570 0.043 0.000 2.163 314 I HA -0.294 3.876 4.170 -0.002 0.000 0.243 314 I C 2.369 178.444 176.117 -0.070 0.000 1.085 314 I CA 0.944 62.227 61.300 -0.028 0.000 1.347 314 I CB -0.180 37.791 38.000 -0.048 0.000 1.044 314 I HN 0.056 nan 8.210 nan 0.000 0.408 315 L N -0.092 121.129 121.223 -0.002 0.000 2.027 315 L HA -0.216 4.123 4.340 -0.002 0.000 0.206 315 L C 2.749 179.597 176.870 -0.038 0.000 1.074 315 L CA 1.329 56.155 54.840 -0.023 0.000 0.745 315 L CB -0.556 41.538 42.059 0.060 0.000 0.898 315 L HN 0.172 nan 8.230 nan 0.000 0.433 316 R N 0.104 120.596 120.500 -0.013 0.000 2.081 316 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 316 R C 2.123 178.410 176.300 -0.022 0.000 1.131 316 R CA 1.384 57.474 56.100 -0.017 0.000 0.960 316 R CB -0.039 30.259 30.300 -0.002 0.000 0.856 316 R HN 0.325 nan 8.270 nan 0.000 0.436 317 E N 0.407 120.592 120.200 -0.024 0.000 2.265 317 E HA -0.164 4.185 4.350 -0.002 0.000 0.196 317 E C 1.530 178.107 176.600 -0.038 0.000 0.996 317 E CA 0.815 57.199 56.400 -0.027 0.000 0.832 317 E CB 0.055 29.738 29.700 -0.029 0.000 0.756 317 E HN 0.441 nan 8.360 nan 0.000 0.491 318 L N -0.188 121.003 121.223 -0.054 0.000 2.653 318 L HA 0.203 4.542 4.340 -0.002 0.000 0.231 318 L C 1.059 177.903 176.870 -0.043 0.000 1.153 318 L CA 0.180 54.985 54.840 -0.059 0.000 0.933 318 L CB 0.129 42.131 42.059 -0.094 0.000 1.175 318 L HN 0.154 nan 8.230 nan 0.000 0.473 319 G N 0.411 109.191 108.800 -0.033 0.000 2.143 319 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.248 319 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.248 319 G C 0.063 174.933 174.900 -0.050 0.000 0.991 319 G CA 0.144 45.230 45.100 -0.024 0.000 0.689 319 G HN 0.444 nan 8.290 nan 0.000 0.522 320 Q N 0.140 119.895 119.800 -0.076 0.000 2.330 320 Q HA 0.473 4.812 4.340 -0.002 0.000 0.269 320 Q C -0.590 175.344 176.000 -0.111 0.000 1.022 320 Q CA -0.832 54.895 55.803 -0.128 0.000 0.796 320 Q CB 0.960 29.578 28.738 -0.200 0.000 1.271 320 Q HN 0.179 nan 8.270 nan 0.000 0.450 321 E N 5.420 125.553 120.200 -0.112 0.000 2.299 321 E HA 0.190 4.539 4.350 -0.002 0.000 0.272 321 E C -2.271 174.270 176.600 -0.099 0.000 1.043 321 E CA -1.601 54.751 56.400 -0.079 0.000 0.895 321 E CB 0.821 30.487 29.700 -0.056 0.000 1.011 321 E HN 0.481 nan 8.360 nan 0.000 0.432 322 P HA 0.133 nan 4.420 nan 0.000 0.276 322 P C -0.356 176.931 177.300 -0.023 0.000 1.244 322 P CA -0.715 62.373 63.100 -0.020 0.000 0.801 322 P CB 0.912 32.639 31.700 0.044 0.000 1.006 323 L N 2.786 124.001 121.223 -0.013 0.000 2.261 323 L HA 0.285 4.624 4.340 -0.002 0.000 0.289 323 L C -0.820 176.065 176.870 0.025 0.000 1.059 323 L CA -0.204 54.633 54.840 -0.005 0.000 0.816 323 L CB 0.293 42.342 42.059 -0.017 0.000 1.191 323 L HN 0.043 nan 8.230 nan 0.000 0.431 324 V N 6.908 126.832 119.914 0.017 0.000 2.443 324 V HA 0.513 4.632 4.120 -0.002 0.000 0.293 324 V C -1.736 174.366 176.094 0.013 0.000 1.021 324 V CA -1.047 61.265 62.300 0.020 0.000 0.848 324 V CB 1.310 33.144 31.823 0.019 0.000 0.998 324 V HN 0.767 nan 8.190 nan 0.000 0.424 325 P HA 0.486 nan 4.420 nan 0.000 0.276 325 P C -2.825 174.488 177.300 0.022 0.000 1.252 325 P CA -1.648 61.461 63.100 0.016 0.000 0.802 325 P CB 0.772 32.477 31.700 0.008 0.000 1.035 326 P HA 0.232 nan 4.420 nan 0.000 0.274 326 P C -0.340 176.978 177.300 0.031 0.000 1.237 326 P CA -0.052 63.081 63.100 0.054 0.000 0.793 326 P CB 1.205 32.949 31.700 0.073 0.000 0.977 327 R N 0.336 120.856 120.500 0.033 0.000 2.888 327 R HA 0.835 5.174 4.340 -0.002 0.000 0.266 327 R C -0.769 175.555 176.300 0.039 0.000 1.020 327 R CA -0.958 55.151 56.100 0.015 0.000 0.963 327 R CB 2.275 32.565 30.300 -0.016 0.000 1.197 327 R HN 0.551 nan 8.270 nan 0.000 0.481 328 A N 0.464 123.309 122.820 0.040 0.000 2.498 328 A HA 0.280 4.599 4.320 -0.002 0.000 0.298 328 A C -0.308 177.336 177.584 0.101 0.000 1.075 328 A CA -0.729 51.362 52.037 0.090 0.000 0.714 328 A CB 1.340 20.369 19.000 0.049 0.000 1.299 328 A HN 0.864 nan 8.150 nan 0.000 0.407 329 D N 0.133 120.641 120.400 0.179 0.000 2.355 329 D HA 0.117 4.756 4.640 -0.002 0.000 0.218 329 D C 0.469 176.868 176.300 0.166 0.000 1.004 329 D CA 1.271 55.386 54.000 0.192 0.000 0.880 329 D CB 0.347 41.327 40.800 0.300 0.000 0.911 329 D HN 0.478 nan 8.370 nan 0.000 0.528 330 T N -1.492 113.147 114.554 0.141 0.000 2.733 330 T HA 0.541 4.890 4.350 -0.002 0.000 0.312 330 T C -1.588 173.132 174.700 0.034 0.000 1.590 330 T CA -0.259 61.896 62.100 0.092 0.000 1.005 330 T CB 1.025 69.958 68.868 0.109 0.000 1.528 330 T HN 0.145 nan 8.240 nan 0.000 0.496 331 A N 1.193 124.011 122.820 -0.003 0.000 2.531 331 A HA 0.528 4.847 4.320 -0.002 0.000 0.236 331 A C -0.012 177.490 177.584 -0.137 0.000 1.062 331 A CA -0.013 51.989 52.037 -0.058 0.000 0.760 331 A CB -0.092 18.880 19.000 -0.046 0.000 0.995 331 A HN 0.902 nan 8.150 nan 0.000 0.501 332 V N 5.383 125.155 119.914 -0.237 0.000 2.383 332 V HA 0.157 4.276 4.120 -0.002 0.000 0.261 332 V C -1.826 174.075 176.094 -0.322 0.000 0.987 332 V CA -0.616 61.407 62.300 -0.461 0.000 0.853 332 V CB 0.900 32.247 31.823 -0.794 0.000 1.095 332 V HN 0.783 nan 8.190 nan 0.000 0.461 333 P HA -0.223 nan 4.420 nan 0.000 0.219 333 P C 1.680 178.901 177.300 -0.132 0.000 1.158 333 P CA 2.054 65.073 63.100 -0.135 0.000 0.895 333 P CB 0.119 31.765 31.700 -0.090 0.000 0.792 334 S N -2.026 113.583 115.700 -0.152 0.000 2.603 334 S HA 0.023 4.492 4.470 -0.002 0.000 0.229 334 S C 1.098 175.619 174.600 -0.133 0.000 0.972 334 S CA 0.676 58.808 58.200 -0.113 0.000 0.935 334 S CB -0.810 62.345 63.200 -0.075 0.000 0.769 334 S HN 0.137 nan 8.310 nan 0.000 0.536 335 L N -0.202 120.909 121.223 -0.187 0.000 3.573 335 L HA 0.256 4.595 4.340 -0.002 0.000 0.335 335 L C 1.374 178.157 176.870 -0.145 0.000 1.321 335 L CA -0.333 54.406 54.840 -0.169 0.000 1.009 335 L CB 0.315 42.229 42.059 -0.241 0.000 1.417 335 L HN 0.147 nan 8.230 nan 0.000 0.619 336 K N 1.023 121.346 120.400 -0.127 0.000 2.089 336 K HA -0.157 4.162 4.320 -0.002 0.000 0.210 336 K C 1.844 178.403 176.600 -0.068 0.000 1.048 336 K CA 1.929 58.158 56.287 -0.097 0.000 0.926 336 K CB -0.454 31.999 32.500 -0.078 0.000 0.714 336 K HN 0.217 nan 8.250 nan 0.000 0.448 337 A N 0.858 123.644 122.820 -0.057 0.000 2.119 337 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 337 A C 1.996 179.557 177.584 -0.038 0.000 1.153 337 A CA 1.015 53.027 52.037 -0.041 0.000 0.692 337 A CB -0.348 18.632 19.000 -0.033 0.000 0.799 337 A HN 0.302 nan 8.150 nan 0.000 0.458 338 M N -0.304 119.267 119.600 -0.048 0.000 2.514 338 M HA 0.124 4.603 4.480 -0.002 0.000 0.258 338 M C 0.592 176.872 176.300 -0.035 0.000 1.119 338 M CA 0.670 55.945 55.300 -0.041 0.000 1.111 338 M CB -0.651 31.919 32.600 -0.050 0.000 1.390 338 M HN 0.333 nan 8.290 nan 0.000 0.475 339 V N -1.711 118.176 119.914 -0.045 0.000 2.914 339 V HA 0.548 4.667 4.120 -0.002 0.000 0.314 339 V C -0.603 175.476 176.094 -0.025 0.000 1.084 339 V CA -1.074 61.207 62.300 -0.031 0.000 0.963 339 V CB 2.546 34.343 31.823 -0.043 0.000 1.025 339 V HN 0.260 nan 8.190 nan 0.000 0.432 340 E N 2.109 122.302 120.200 -0.011 0.000 2.115 340 E HA 0.553 4.902 4.350 -0.002 0.000 0.282 340 E C -1.526 175.071 176.600 -0.004 0.000 0.987 340 E CA -0.568 55.827 56.400 -0.008 0.000 0.797 340 E CB 1.788 31.486 29.700 -0.003 0.000 1.086 340 E HN 0.696 nan 8.360 nan 0.000 0.397 341 V N 4.370 124.280 119.914 -0.007 0.000 2.357 341 V HA 0.187 4.306 4.120 -0.002 0.000 0.284 341 V C 0.331 176.430 176.094 0.008 0.000 1.018 341 V CA -0.446 61.855 62.300 0.002 0.000 0.841 341 V CB 1.159 32.977 31.823 -0.008 0.000 0.991 341 V HN 0.703 nan 8.190 nan 0.000 0.437 342 S N 0.000 115.710 115.700 0.017 0.000 2.498 342 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 342 S CA 0.000 58.211 58.200 0.018 0.000 1.107 342 S CB 0.000 63.212 63.200 0.020 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517