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 2onr_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 0.000 174.904 174.900 0.007 0.000 0.946 29 G CA 0.000 45.107 45.100 0.011 0.000 0.502 30 H N -0.527 118.553 119.070 0.018 0.000 2.561 30 H HA 0.120 4.675 4.556 -0.002 0.000 0.278 30 H C 0.851 176.192 175.328 0.022 0.000 1.014 30 H CA 0.766 56.825 56.048 0.019 0.000 1.211 30 H CB 0.015 29.787 29.762 0.016 0.000 1.365 30 H HN 0.192 nan 8.280 nan 0.000 0.594 31 M N 1.483 120.863 119.600 -0.367 0.000 2.655 31 M HA 0.187 4.665 4.480 -0.002 0.000 0.311 31 M C -0.672 175.574 176.300 -0.090 0.000 1.229 31 M CA -0.026 55.134 55.300 -0.234 0.000 0.972 31 M CB -0.084 32.334 32.600 -0.303 0.000 1.366 31 M HN 0.159 nan 8.290 nan 0.000 0.500 32 N N 1.072 119.746 118.700 -0.043 0.000 2.640 32 N HA 0.262 5.001 4.740 -0.002 0.000 0.262 32 N C -0.980 174.542 175.510 0.020 0.000 1.174 32 N CA -0.049 52.999 53.050 -0.003 0.000 0.791 32 N CB 2.339 40.824 38.487 -0.004 0.000 1.279 32 N HN -0.084 nan 8.380 nan 0.000 0.535 33 V N 1.852 121.786 119.914 0.035 0.000 2.546 33 V HA 0.298 4.417 4.120 -0.002 0.000 0.284 33 V C 0.372 176.491 176.094 0.041 0.000 1.050 33 V CA -0.346 61.978 62.300 0.040 0.000 0.981 33 V CB 1.154 33.008 31.823 0.050 0.000 0.990 33 V HN 0.219 nan 8.190 nan 0.000 0.474 34 K N 4.496 124.911 120.400 0.024 0.000 2.334 34 K HA 0.457 4.775 4.320 -0.002 0.000 0.265 34 K C -0.881 175.704 176.600 -0.024 0.000 1.039 34 K CA -0.679 55.616 56.287 0.013 0.000 0.920 34 K CB 1.687 34.196 32.500 0.014 0.000 1.160 34 K HN 0.525 nan 8.250 nan 0.000 0.451 35 L N 3.166 124.358 121.223 -0.052 0.000 2.278 35 L HA 0.220 4.559 4.340 -0.002 0.000 0.287 35 L C -0.306 176.443 176.870 -0.202 0.000 1.072 35 L CA 0.131 54.877 54.840 -0.156 0.000 0.819 35 L CB 0.364 42.277 42.059 -0.243 0.000 1.176 35 L HN 0.329 nan 8.230 nan 0.000 0.435 36 K N 4.567 124.835 120.400 -0.220 0.000 2.262 36 K HA 0.481 4.800 4.320 -0.002 0.000 0.282 36 K C -1.219 175.159 176.600 -0.370 0.000 1.066 36 K CA -0.502 55.651 56.287 -0.223 0.000 0.901 36 K CB 1.387 33.748 32.500 -0.231 0.000 1.089 36 K HN 0.396 nan 8.250 nan 0.000 0.476 37 V N 5.552 125.338 119.914 -0.214 0.000 2.349 37 V HA 0.316 4.435 4.120 -0.002 0.000 0.284 37 V C -0.893 175.316 176.094 0.191 0.000 1.014 37 V CA -0.866 61.324 62.300 -0.183 0.000 0.826 37 V CB 0.383 32.026 31.823 -0.299 0.000 1.009 37 V HN 0.525 nan 8.190 nan 0.000 0.431 38 F N 4.826 124.762 119.950 -0.024 0.000 2.410 38 F HA 0.716 5.242 4.527 -0.001 0.000 0.349 38 F C 0.433 176.248 175.800 0.025 0.000 1.117 38 F CA -1.141 56.828 58.000 -0.052 0.000 1.104 38 F CB 0.845 39.800 39.000 -0.076 0.000 1.122 38 F HN 0.791 nan 8.300 nan 0.000 0.483 39 H N -0.410 118.796 119.070 0.226 0.000 3.016 39 H HA 0.797 5.352 4.556 -0.002 0.000 0.362 39 H C -0.861 174.561 175.328 0.157 0.000 1.233 39 H CA -1.519 54.644 56.048 0.192 0.000 1.124 39 H CB 0.651 30.547 29.762 0.223 0.000 1.850 39 H HN 0.735 nan 8.280 nan 0.000 0.549 40 A N 0.786 123.788 122.820 0.304 0.000 2.561 40 A HA 0.307 4.626 4.320 -0.002 0.000 0.234 40 A C 1.748 179.533 177.584 0.334 0.000 1.055 40 A CA 0.485 52.659 52.037 0.229 0.000 0.756 40 A CB -0.682 18.428 19.000 0.183 0.000 0.986 40 A HN 1.134 nan 8.150 nan 0.000 0.505 41 G N 0.991 109.918 108.800 0.211 0.000 2.442 41 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 41 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 41 G C 1.716 176.796 174.900 0.300 0.000 1.141 41 G CA 1.459 46.700 45.100 0.234 0.000 0.763 41 G HN 1.425 nan 8.290 nan 0.000 0.554 42 S N 0.047 115.932 115.700 0.307 0.000 2.547 42 S HA 0.136 4.605 4.470 -0.002 0.000 0.235 42 S C 1.847 176.601 174.600 0.256 0.000 0.980 42 S CA 0.423 58.802 58.200 0.299 0.000 0.941 42 S CB -0.162 63.209 63.200 0.285 0.000 0.763 42 S HN 0.269 nan 8.310 nan 0.000 0.532 43 L N 1.289 122.702 121.223 0.316 0.000 2.629 43 L HA 0.154 4.493 4.340 -0.002 0.000 0.230 43 L C 2.001 178.896 176.870 0.041 0.000 1.151 43 L CA 0.085 55.050 54.840 0.209 0.000 0.924 43 L CB -0.540 41.697 42.059 0.296 0.000 1.137 43 L HN 0.291 nan 8.230 nan 0.000 0.457 44 T N -0.496 114.166 114.554 0.180 0.000 2.708 44 T HA -0.152 4.197 4.350 -0.002 0.000 0.266 44 T C 1.748 176.477 174.700 0.049 0.000 1.037 44 T CA 1.282 63.486 62.100 0.174 0.000 1.146 44 T CB 0.036 69.065 68.868 0.269 0.000 0.865 44 T HN 0.285 nan 8.240 nan 0.000 0.435 45 E N 0.573 120.801 120.200 0.046 0.000 2.072 45 E HA -0.032 4.317 4.350 -0.002 0.000 0.191 45 E C -0.361 176.152 176.600 -0.144 0.000 0.985 45 E CA 1.124 57.508 56.400 -0.027 0.000 0.801 45 E CB -1.613 28.076 29.700 -0.018 0.000 0.750 45 E HN 0.386 nan 8.360 nan 0.000 0.452 46 P HA -0.094 nan 4.420 nan 0.000 0.216 46 P C 1.540 178.433 177.300 -0.678 0.000 1.150 46 P CA 1.176 63.965 63.100 -0.519 0.000 0.837 46 P CB -0.026 31.431 31.700 -0.405 0.000 0.786 47 M N -0.953 118.477 119.600 -0.283 0.000 2.213 47 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 47 M C 1.746 178.051 176.300 0.008 0.000 1.062 47 M CA 1.689 56.958 55.300 -0.051 0.000 1.105 47 M CB -1.105 31.350 32.600 -0.241 0.000 1.385 47 M HN 0.005 nan 8.290 nan 0.000 0.417 48 K N -0.031 120.340 120.400 -0.047 0.000 2.057 48 K HA -0.077 4.241 4.320 -0.002 0.000 0.207 48 K C 2.086 178.685 176.600 -0.001 0.000 1.049 48 K CA 1.493 57.785 56.287 0.008 0.000 0.931 48 K CB -0.167 32.331 32.500 -0.004 0.000 0.714 48 K HN 0.285 nan 8.250 nan 0.000 0.440 49 A N 0.748 123.499 122.820 -0.115 0.000 1.897 49 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 49 A C 1.843 179.432 177.584 0.009 0.000 1.181 49 A CA 1.075 53.046 52.037 -0.110 0.000 0.620 49 A CB -0.537 18.320 19.000 -0.239 0.000 0.821 49 A HN 0.138 nan 8.150 nan 0.000 0.443 50 F N 0.512 120.491 119.950 0.049 0.000 2.134 50 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 50 F C 2.205 178.128 175.800 0.205 0.000 1.097 50 F CA 1.308 59.329 58.000 0.035 0.000 1.264 50 F CB -0.631 38.331 39.000 -0.062 0.000 1.001 50 F HN 0.276 nan 8.300 nan 0.000 0.479 51 K N 1.285 121.942 120.400 0.428 0.000 2.032 51 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 51 K C 2.370 179.153 176.600 0.305 0.000 1.048 51 K CA 1.890 58.401 56.287 0.374 0.000 0.927 51 K CB -0.163 32.481 32.500 0.240 0.000 0.712 51 K HN 0.332 nan 8.250 nan 0.000 0.441 52 R N 0.071 120.695 120.500 0.207 0.000 2.075 52 R HA -0.019 4.320 4.340 -0.002 0.000 0.232 52 R C 2.223 178.623 176.300 0.166 0.000 1.126 52 R CA 1.263 57.455 56.100 0.153 0.000 0.963 52 R CB -0.621 29.734 30.300 0.091 0.000 0.858 52 R HN 0.171 nan 8.270 nan 0.000 0.435 53 A N 0.888 123.822 122.820 0.190 0.000 1.898 53 A HA -0.117 4.202 4.320 -0.002 0.000 0.216 53 A C 2.004 179.718 177.584 0.217 0.000 1.181 53 A CA 1.057 53.196 52.037 0.171 0.000 0.620 53 A CB -0.689 18.415 19.000 0.174 0.000 0.819 53 A HN 0.454 nan 8.150 nan 0.000 0.442 54 F N 0.842 120.895 119.950 0.171 0.000 2.146 54 F HA -0.103 4.422 4.527 -0.002 0.000 0.298 54 F C 2.224 178.172 175.800 0.246 0.000 1.096 54 F CA 2.037 60.177 58.000 0.233 0.000 1.275 54 F CB -0.167 39.027 39.000 0.323 0.000 1.008 54 F HN 0.338 nan 8.300 nan 0.000 0.480 55 E N -0.347 120.031 120.200 0.297 0.000 2.268 55 E HA -0.235 4.114 4.350 -0.002 0.000 0.195 55 E C 2.046 178.680 176.600 0.057 0.000 0.995 55 E CA 0.978 57.481 56.400 0.172 0.000 0.836 55 E CB -0.237 29.575 29.700 0.186 0.000 0.763 55 E HN 0.573 nan 8.360 nan 0.000 0.491 56 E N 1.196 121.423 120.200 0.044 0.000 2.106 56 E HA -0.221 4.128 4.350 -0.002 0.000 0.192 56 E C 1.926 178.480 176.600 -0.077 0.000 0.984 56 E CA 1.005 57.403 56.400 -0.003 0.000 0.806 56 E CB 0.184 29.891 29.700 0.012 0.000 0.750 56 E HN -0.101 nan 8.360 nan 0.000 0.458 57 K N -0.191 120.123 120.400 -0.143 0.000 2.314 57 K HA -0.012 4.307 4.320 -0.002 0.000 0.198 57 K C -0.035 176.218 176.600 -0.578 0.000 1.045 57 K CA 0.763 56.855 56.287 -0.324 0.000 0.988 57 K CB 0.323 32.616 32.500 -0.346 0.000 0.783 57 K HN 0.136 nan 8.250 nan 0.000 0.484 58 H N -0.082 118.816 119.070 -0.287 0.000 2.380 58 H HA 0.222 4.777 4.556 -0.002 0.000 0.231 58 H C -2.239 173.027 175.328 -0.104 0.000 1.415 58 H CA -1.784 54.122 56.048 -0.238 0.000 1.433 58 H CB 1.529 31.045 29.762 -0.409 0.000 1.544 58 H HN 0.036 nan 8.280 nan 0.000 0.503 59 P HA -0.175 nan 4.420 nan 0.000 0.220 59 P C 1.373 178.693 177.300 0.033 0.000 1.144 59 P CA 1.143 64.250 63.100 0.011 0.000 0.800 59 P CB 0.293 31.984 31.700 -0.016 0.000 0.772 60 N N -1.242 117.483 118.700 0.043 0.000 2.322 60 N HA 0.012 4.751 4.740 -0.002 0.000 0.194 60 N C -0.330 175.219 175.510 0.065 0.000 1.126 60 N CA 0.217 53.290 53.050 0.039 0.000 0.845 60 N CB 0.007 38.509 38.487 0.024 0.000 0.976 60 N HN -0.027 nan 8.380 nan 0.000 0.475 61 V N 0.911 120.887 119.914 0.104 0.000 2.513 61 V HA 0.287 4.405 4.120 -0.002 0.000 0.299 61 V C -0.169 176.012 176.094 0.144 0.000 1.035 61 V CA -0.951 61.431 62.300 0.136 0.000 0.889 61 V CB 1.991 33.943 31.823 0.215 0.000 0.988 61 V HN 0.199 nan 8.190 nan 0.000 0.440 62 E N 3.584 123.849 120.200 0.109 0.000 2.113 62 E HA 0.468 4.817 4.350 -0.002 0.000 0.273 62 E C -1.381 175.269 176.600 0.084 0.000 0.924 62 E CA -0.549 55.910 56.400 0.099 0.000 0.764 62 E CB 1.860 31.599 29.700 0.066 0.000 1.104 62 E HN 0.493 nan 8.360 nan 0.000 0.406 63 V N 5.577 125.553 119.914 0.104 0.000 2.408 63 V HA 0.082 4.201 4.120 -0.002 0.000 0.267 63 V C 0.024 176.132 176.094 0.023 0.000 1.047 63 V CA -0.195 62.113 62.300 0.014 0.000 0.937 63 V CB 0.944 32.784 31.823 0.030 0.000 0.999 63 V HN 0.697 nan 8.190 nan 0.000 0.472 64 Q N 3.627 123.426 119.800 -0.002 0.000 2.390 64 Q HA 0.381 4.720 4.340 -0.002 0.000 0.249 64 Q C 0.238 176.287 176.000 0.081 0.000 0.996 64 Q CA -0.346 55.486 55.803 0.049 0.000 0.899 64 Q CB 1.365 30.136 28.738 0.055 0.000 1.216 64 Q HN 0.880 nan 8.270 nan 0.000 0.465 65 T N 0.097 114.726 114.554 0.125 0.000 2.902 65 T HA 0.534 4.883 4.350 -0.002 0.000 0.283 65 T C -0.201 174.607 174.700 0.180 0.000 1.009 65 T CA -0.827 61.406 62.100 0.222 0.000 1.051 65 T CB 1.701 70.752 68.868 0.304 0.000 0.999 65 T HN 0.449 nan 8.240 nan 0.000 0.474 66 E N 0.538 120.802 120.200 0.106 0.000 2.278 66 E HA 0.561 4.910 4.350 -0.002 0.000 0.272 66 E C -1.113 175.219 176.600 -0.447 0.000 0.890 66 E CA -1.098 55.232 56.400 -0.117 0.000 0.770 66 E CB 2.245 31.812 29.700 -0.220 0.000 1.212 66 E HN 0.919 nan 8.360 nan 0.000 0.415 67 A N 2.137 124.728 122.820 -0.381 0.000 2.305 67 A HA 0.906 5.225 4.320 -0.002 0.000 0.322 67 A C -0.681 176.780 177.584 -0.205 0.000 1.187 67 A CA -0.138 51.642 52.037 -0.429 0.000 0.825 67 A CB 1.127 20.082 19.000 -0.075 0.000 1.164 67 A HN 0.633 nan 8.150 nan 0.000 0.498 68 A N 1.091 123.821 122.820 -0.150 0.000 2.597 68 A HA 0.724 5.043 4.320 -0.002 0.000 0.292 68 A C 0.179 177.750 177.584 -0.022 0.000 1.057 68 A CA -0.106 51.883 52.037 -0.079 0.000 0.674 68 A CB 0.204 19.134 19.000 -0.118 0.000 1.278 68 A HN 2.210 nan 8.150 nan 0.000 0.416 69 G N 0.369 109.168 108.800 -0.002 0.000 2.474 69 G HA2 0.385 4.344 3.960 -0.002 0.000 0.233 69 G HA3 0.385 4.344 3.960 -0.002 0.000 0.233 69 G C 0.942 175.848 174.900 0.010 0.000 1.278 69 G CA 0.534 45.644 45.100 0.016 0.000 0.861 69 G HN 1.058 nan 8.290 nan 0.000 0.567 70 S N 1.773 117.480 115.700 0.012 0.000 2.383 70 S HA -0.185 4.284 4.470 -0.002 0.000 0.229 70 S C 2.760 177.372 174.600 0.020 0.000 1.030 70 S CA 1.441 59.651 58.200 0.017 0.000 1.002 70 S CB -0.251 62.946 63.200 -0.006 0.000 0.829 70 S HN 0.879 nan 8.310 nan 0.000 0.467 71 A N 1.382 124.221 122.820 0.030 0.000 1.930 71 A HA 0.232 4.551 4.320 -0.002 0.000 0.217 71 A C 2.340 179.927 177.584 0.004 0.000 1.175 71 A CA 1.482 53.536 52.037 0.030 0.000 0.627 71 A CB -0.949 18.087 19.000 0.061 0.000 0.815 71 A HN 0.508 nan 8.150 nan 0.000 0.443 72 A N -1.083 121.735 122.820 -0.003 0.000 1.930 72 A HA -0.057 4.262 4.320 -0.002 0.000 0.217 72 A C 2.273 179.829 177.584 -0.046 0.000 1.175 72 A CA 2.182 54.202 52.037 -0.029 0.000 0.627 72 A CB -1.176 17.803 19.000 -0.034 0.000 0.815 72 A HN 0.398 nan 8.150 nan 0.000 0.443 73 T N 0.329 114.865 114.554 -0.030 0.000 2.684 73 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 73 T C 1.765 176.485 174.700 0.034 0.000 1.036 73 T CA 1.649 63.743 62.100 -0.011 0.000 1.148 73 T CB -0.393 68.494 68.868 0.032 0.000 0.863 73 T HN 0.437 nan 8.240 nan 0.000 0.436 74 I N 0.423 121.001 120.570 0.013 0.000 2.315 74 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 74 I C 2.686 178.769 176.117 -0.057 0.000 1.117 74 I CA 1.156 62.449 61.300 -0.011 0.000 1.404 74 I CB -0.283 37.705 38.000 -0.020 0.000 1.071 74 I HN 0.107 nan 8.210 nan 0.000 0.419 75 R N 0.827 121.295 120.500 -0.054 0.000 2.193 75 R HA -0.153 4.186 4.340 -0.002 0.000 0.229 75 R C 2.135 178.382 176.300 -0.089 0.000 1.110 75 R CA 0.949 57.002 56.100 -0.078 0.000 0.988 75 R CB -0.187 30.080 30.300 -0.054 0.000 0.871 75 R HN 0.384 nan 8.270 nan 0.000 0.458 76 K N -0.029 120.333 120.400 -0.063 0.000 2.103 76 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 76 K C 1.919 178.509 176.600 -0.017 0.000 1.048 76 K CA 1.350 57.607 56.287 -0.049 0.000 0.930 76 K CB 0.063 32.509 32.500 -0.090 0.000 0.716 76 K HN 0.032 nan 8.250 nan 0.000 0.444 77 V N 0.611 120.484 119.914 -0.068 0.000 2.500 77 V HA -0.141 3.978 4.120 -0.002 0.000 0.243 77 V C 2.365 178.063 176.094 -0.660 0.000 1.039 77 V CA 2.008 64.154 62.300 -0.257 0.000 1.053 77 V CB -0.060 31.610 31.823 -0.255 0.000 0.695 77 V HN 0.494 nan 8.190 nan 0.000 0.463 78 T N -2.444 111.744 114.554 -0.610 0.000 3.067 78 T HA 0.028 4.377 4.350 -0.002 0.000 0.261 78 T C 1.289 175.817 174.700 -0.286 0.000 1.110 78 T CA 1.212 62.870 62.100 -0.736 0.000 1.113 78 T CB 0.067 68.732 68.868 -0.338 0.000 0.917 78 T HN 0.595 nan 8.240 nan 0.000 0.499 79 E N 0.101 120.196 120.200 -0.175 0.000 2.444 79 E HA 0.317 4.666 4.350 -0.002 0.000 0.209 79 E C 1.602 178.174 176.600 -0.046 0.000 0.806 79 E CA -0.055 56.306 56.400 -0.066 0.000 1.240 79 E CB 0.406 30.081 29.700 -0.043 0.000 1.238 79 E HN 0.344 nan 8.360 nan 0.000 0.591 80 L N 0.446 121.632 121.223 -0.063 0.000 2.592 80 L HA 0.232 4.571 4.340 -0.002 0.000 0.227 80 L C 1.258 178.117 176.870 -0.018 0.000 1.127 80 L CA 0.590 55.408 54.840 -0.038 0.000 0.884 80 L CB 0.025 42.054 42.059 -0.049 0.000 1.065 80 L HN 0.311 nan 8.230 nan 0.000 0.457 81 G N 1.103 109.889 108.800 -0.023 0.000 2.153 81 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.252 81 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.252 81 G C 0.364 175.283 174.900 0.031 0.000 0.994 81 G CA 0.050 45.160 45.100 0.016 0.000 0.698 81 G HN 0.380 nan 8.290 nan 0.000 0.521 82 R N -0.152 120.371 120.500 0.037 0.000 2.528 82 R HA 0.562 4.901 4.340 -0.002 0.000 0.271 82 R C 0.116 176.473 176.300 0.094 0.000 1.056 82 R CA -0.260 55.902 56.100 0.103 0.000 1.117 82 R CB 0.772 31.182 30.300 0.185 0.000 1.085 82 R HN 0.188 nan 8.270 nan 0.000 0.530 83 K N 0.888 121.331 120.400 0.073 0.000 2.274 83 K HA 0.486 4.805 4.320 -0.002 0.000 0.262 83 K C -0.985 175.491 176.600 -0.207 0.000 0.961 83 K CA -0.475 55.792 56.287 -0.033 0.000 0.833 83 K CB 2.179 34.670 32.500 -0.015 0.000 1.102 83 K HN 0.590 nan 8.250 nan 0.000 0.436 84 A N 2.076 124.650 122.820 -0.411 0.000 2.356 84 A HA 0.334 4.653 4.320 -0.002 0.000 0.323 84 A C -0.171 177.159 177.584 -0.424 0.000 1.119 84 A CA -0.685 50.883 52.037 -0.781 0.000 0.790 84 A CB 0.808 19.023 19.000 -1.308 0.000 1.273 84 A HN 0.766 nan 8.150 nan 0.000 0.452 85 D N -0.128 120.033 120.400 -0.398 0.000 2.271 85 D HA 0.145 4.784 4.640 -0.002 0.000 0.206 85 D C -0.062 176.090 176.300 -0.248 0.000 0.967 85 D CA 1.370 55.213 54.000 -0.262 0.000 0.867 85 D CB 0.610 41.264 40.800 -0.242 0.000 0.960 85 D HN 0.212 nan 8.370 nan 0.000 0.509 86 V N 1.844 121.569 119.914 -0.314 0.000 2.808 86 V HA 0.286 4.405 4.120 -0.002 0.000 0.308 86 V C -0.749 175.230 176.094 -0.192 0.000 1.099 86 V CA -0.760 61.408 62.300 -0.220 0.000 0.920 86 V CB 3.203 34.880 31.823 -0.243 0.000 1.014 86 V HN -0.097 nan 8.190 nan 0.000 0.425 87 I N 3.531 124.040 120.570 -0.103 0.000 2.406 87 I HA 0.772 4.941 4.170 -0.002 0.000 0.290 87 I C 0.154 176.317 176.117 0.077 0.000 0.999 87 I CA -0.354 60.939 61.300 -0.012 0.000 1.124 87 I CB 1.753 39.735 38.000 -0.030 0.000 1.289 87 I HN 0.778 nan 8.210 nan 0.000 0.441 88 A N 4.490 127.417 122.820 0.178 0.000 2.343 88 A HA 0.724 5.043 4.320 -0.002 0.000 0.308 88 A C -0.325 177.434 177.584 0.292 0.000 1.092 88 A CA -0.523 51.686 52.037 0.287 0.000 0.751 88 A CB 1.651 20.861 19.000 0.350 0.000 1.203 88 A HN 0.640 nan 8.150 nan 0.000 0.452 89 T N 0.704 115.414 114.554 0.262 0.000 2.908 89 T HA 0.566 4.915 4.350 -0.002 0.000 0.290 89 T C 1.006 175.632 174.700 -0.124 0.000 1.034 89 T CA 0.304 62.461 62.100 0.096 0.000 1.010 89 T CB 1.453 70.355 68.868 0.055 0.000 1.068 89 T HN 1.256 nan 8.240 nan 0.000 0.481 90 A N 2.194 124.767 122.820 -0.412 0.000 2.206 90 A HA 0.237 4.556 4.320 -0.002 0.000 0.211 90 A C 0.641 177.781 177.584 -0.741 0.000 1.158 90 A CA 0.482 51.782 52.037 -1.227 0.000 0.761 90 A CB -0.141 18.342 19.000 -0.861 0.000 0.801 90 A HN 0.718 nan 8.150 nan 0.000 0.473 91 D N -1.317 118.922 120.400 -0.269 0.000 2.476 91 D HA 0.275 4.914 4.640 -0.002 0.000 0.251 91 D C 0.583 176.874 176.300 -0.014 0.000 1.291 91 D CA -0.744 53.209 54.000 -0.078 0.000 0.939 91 D CB 0.508 41.309 40.800 0.002 0.000 1.221 91 D HN 0.308 nan 8.370 nan 0.000 0.567 92 Y N 1.781 122.077 120.300 -0.006 0.000 2.315 92 Y HA -0.160 4.389 4.550 -0.002 0.000 0.288 92 Y C 1.948 177.845 175.900 -0.005 0.000 1.154 92 Y CA 1.620 59.739 58.100 0.031 0.000 1.229 92 Y CB -0.801 37.706 38.460 0.078 0.000 0.980 92 Y HN 0.291 nan 8.280 nan 0.000 0.540 93 T N -1.489 112.580 114.554 -0.808 0.000 3.007 93 T HA -0.083 4.266 4.350 -0.002 0.000 0.270 93 T C 1.636 176.151 174.700 -0.308 0.000 1.107 93 T CA 1.184 62.903 62.100 -0.634 0.000 1.118 93 T CB -0.687 67.817 68.868 -0.606 0.000 0.889 93 T HN 0.535 nan 8.240 nan 0.000 0.506 94 L N -0.142 120.969 121.223 -0.186 0.000 2.156 94 L HA 0.123 4.462 4.340 -0.002 0.000 0.208 94 L C 2.660 179.448 176.870 -0.138 0.000 1.095 94 L CA 0.944 55.717 54.840 -0.112 0.000 0.770 94 L CB -0.475 41.570 42.059 -0.024 0.000 0.914 94 L HN 0.272 nan 8.230 nan 0.000 0.439 95 I N -0.398 120.088 120.570 -0.140 0.000 2.179 95 I HA -0.321 3.848 4.170 -0.002 0.000 0.242 95 I C 2.629 178.477 176.117 -0.447 0.000 1.088 95 I CA 1.382 62.581 61.300 -0.169 0.000 1.357 95 I CB -0.277 37.681 38.000 -0.070 0.000 1.051 95 I HN 0.343 nan 8.210 nan 0.000 0.409 96 Q N 0.837 120.261 119.800 -0.625 0.000 2.020 96 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 96 Q C 2.214 177.869 176.000 -0.575 0.000 0.982 96 Q CA 1.599 56.737 55.803 -1.107 0.000 0.838 96 Q CB -0.193 28.200 28.738 -0.576 0.000 0.899 96 Q HN 0.469 nan 8.270 nan 0.000 0.423 97 K N -0.021 120.199 120.400 -0.301 0.000 2.148 97 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 97 K C 1.867 178.414 176.600 -0.088 0.000 1.050 97 K CA 1.168 57.364 56.287 -0.152 0.000 0.942 97 K CB 0.092 32.515 32.500 -0.129 0.000 0.724 97 K HN 0.205 nan 8.250 nan 0.000 0.446 98 M N -0.826 118.718 119.600 -0.092 0.000 2.514 98 M HA 0.147 4.626 4.480 -0.002 0.000 0.258 98 M C 1.665 177.992 176.300 0.045 0.000 1.159 98 M CA 0.755 56.042 55.300 -0.022 0.000 1.116 98 M CB 0.476 33.058 32.600 -0.029 0.000 1.333 98 M HN 0.067 nan 8.290 nan 0.000 0.487 99 M N -1.221 118.404 119.600 0.042 0.000 2.449 99 M HA 0.164 4.643 4.480 -0.002 0.000 0.262 99 M C -0.446 176.060 176.300 0.343 0.000 1.152 99 M CA 0.079 55.500 55.300 0.202 0.000 1.104 99 M CB 0.716 33.412 32.600 0.160 0.000 1.416 99 M HN -0.046 nan 8.290 nan 0.000 0.519 100 Y N 2.357 122.694 120.300 0.062 0.000 2.319 100 Y HA 0.231 4.780 4.550 -0.002 0.000 0.328 100 Y C -1.385 174.534 175.900 0.032 0.000 1.133 100 Y CA -2.601 55.522 58.100 0.040 0.000 1.265 100 Y CB -0.305 38.178 38.460 0.037 0.000 1.218 100 Y HN 0.123 nan 8.280 nan 0.000 0.508 101 P HA 0.094 nan 4.420 nan 0.000 0.282 101 P C 0.804 178.085 177.300 -0.032 0.000 1.327 101 P CA 0.268 63.391 63.100 0.039 0.000 0.949 101 P CB 0.600 32.294 31.700 -0.011 0.000 1.445 102 E N -0.006 120.157 120.200 -0.061 0.000 2.106 102 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 102 E C 0.641 176.935 176.600 -0.510 0.000 0.984 102 E CA 1.205 57.414 56.400 -0.318 0.000 0.806 102 E CB -0.199 29.239 29.700 -0.438 0.000 0.750 102 E HN 0.175 nan 8.360 nan 0.000 0.458 103 F N -0.724 119.242 119.950 0.026 0.000 2.728 103 F HA 0.475 5.001 4.527 -0.001 0.000 0.314 103 F C 0.282 176.071 175.800 -0.020 0.000 1.094 103 F CA 0.142 58.144 58.000 0.003 0.000 1.217 103 F CB 1.402 40.405 39.000 0.006 0.000 1.056 103 F HN 0.008 nan 8.300 nan 0.000 0.577 104 A N 0.580 123.487 122.820 0.143 0.000 2.601 104 A HA 0.590 4.909 4.320 -0.002 0.000 0.291 104 A C -0.789 176.732 177.584 -0.106 0.000 1.075 104 A CA -0.519 51.530 52.037 0.019 0.000 0.671 104 A CB 0.627 19.684 19.000 0.095 0.000 1.277 104 A HN 0.120 nan 8.150 nan 0.000 0.417 105 N N -0.546 117.972 118.700 -0.303 0.000 2.217 105 N HA 0.210 4.949 4.740 -0.002 0.000 0.239 105 N C -0.543 174.794 175.510 -0.289 0.000 1.330 105 N CA 0.185 52.923 53.050 -0.520 0.000 0.838 105 N CB 0.315 38.669 38.487 -0.222 0.000 1.287 105 N HN 1.035 nan 8.380 nan 0.000 0.498 106 W N -1.021 120.224 121.300 -0.092 0.000 3.153 106 W HA 0.660 5.319 4.660 -0.002 0.000 0.316 106 W C -1.934 174.759 176.519 0.289 0.000 1.255 106 W CA -0.749 56.657 57.345 0.101 0.000 1.192 106 W CB 0.566 30.051 29.460 0.042 0.000 1.400 106 W HN -0.211 nan 8.180 nan 0.000 0.568 107 T N 2.701 117.669 114.554 0.689 0.000 2.952 107 T HA 0.529 4.878 4.350 -0.002 0.000 0.305 107 T C -0.689 174.330 174.700 0.531 0.000 1.064 107 T CA -0.529 61.885 62.100 0.524 0.000 1.008 107 T CB 2.103 71.218 68.868 0.412 0.000 1.078 107 T HN 0.340 nan 8.240 nan 0.000 0.459 108 I N 3.081 123.959 120.570 0.513 0.000 2.377 108 I HA 0.425 4.594 4.170 -0.002 0.000 0.293 108 I C -0.096 176.220 176.117 0.332 0.000 0.987 108 I CA -0.819 60.696 61.300 0.358 0.000 1.185 108 I CB 1.595 39.791 38.000 0.327 0.000 1.341 108 I HN 0.428 nan 8.210 nan 0.000 0.455 109 M N 6.609 126.324 119.600 0.193 0.000 2.144 109 M HA 0.261 4.740 4.480 -0.002 0.000 0.356 109 M C 0.007 176.431 176.300 0.206 0.000 1.217 109 M CA -0.025 55.342 55.300 0.112 0.000 1.087 109 M CB 0.773 33.297 32.600 -0.127 0.000 1.609 109 M HN 0.644 nan 8.290 nan 0.000 0.467 110 F N 0.283 120.270 119.950 0.063 0.000 2.925 110 F HA 0.832 5.358 4.527 -0.002 0.000 0.355 110 F C -0.145 175.663 175.800 0.014 0.000 1.073 110 F CA -0.456 57.566 58.000 0.036 0.000 1.127 110 F CB 0.356 39.377 39.000 0.035 0.000 1.123 110 F HN 0.469 nan 8.300 nan 0.000 0.551 111 A N 0.670 123.121 122.820 -0.616 0.000 2.599 111 A HA 0.780 5.099 4.320 -0.002 0.000 0.290 111 A C -1.274 176.085 177.584 -0.374 0.000 1.101 111 A CA -0.969 50.744 52.037 -0.539 0.000 0.674 111 A CB 1.613 20.087 19.000 -0.877 0.000 1.277 111 A HN 0.205 nan 8.150 nan 0.000 0.419 112 K N 0.046 120.261 120.400 -0.309 0.000 2.349 112 K HA 0.726 5.045 4.320 -0.002 0.000 0.243 112 K C -0.878 175.610 176.600 -0.187 0.000 1.058 112 K CA -1.042 55.163 56.287 -0.135 0.000 0.871 112 K CB 1.761 34.227 32.500 -0.057 0.000 1.337 112 K HN 0.646 nan 8.250 nan 0.000 0.469 113 N N 0.196 118.877 118.700 -0.031 0.000 3.378 113 N HA 0.158 4.897 4.740 -0.002 0.000 0.294 113 N C -2.059 173.485 175.510 0.057 0.000 1.544 113 N CA -0.492 52.547 53.050 -0.018 0.000 0.872 113 N CB 2.212 40.664 38.487 -0.059 0.000 1.670 113 N HN 0.552 nan 8.380 nan 0.000 0.551 114 Q N 1.083 120.940 119.800 0.095 0.000 2.320 114 Q HA 0.409 4.748 4.340 -0.002 0.000 0.272 114 Q C -1.410 174.601 176.000 0.019 0.000 1.023 114 Q CA -0.612 55.210 55.803 0.031 0.000 0.855 114 Q CB 1.425 30.149 28.738 -0.024 0.000 1.367 114 Q HN 0.498 nan 8.270 nan 0.000 0.406 115 I N 4.535 125.076 120.570 -0.048 0.000 2.416 115 I HA 0.277 4.446 4.170 -0.002 0.000 0.288 115 I C 0.475 176.501 176.117 -0.151 0.000 1.051 115 I CA -0.090 61.139 61.300 -0.119 0.000 1.375 115 I CB 0.578 38.505 38.000 -0.121 0.000 1.407 115 I HN 0.545 nan 8.210 nan 0.000 0.516 116 V N 5.325 125.110 119.914 -0.215 0.000 3.158 116 V HA 0.651 4.770 4.120 -0.002 0.000 0.311 116 V C -0.928 175.000 176.094 -0.276 0.000 1.181 116 V CA -1.086 61.078 62.300 -0.227 0.000 1.054 116 V CB 2.450 34.068 31.823 -0.342 0.000 1.085 116 V HN 0.474 nan 8.190 nan 0.000 0.446 117 L N 2.489 123.564 121.223 -0.247 0.000 2.295 117 L HA 0.917 5.255 4.340 -0.002 0.000 0.281 117 L C 0.198 177.084 176.870 0.027 0.000 1.018 117 L CA -0.085 54.541 54.840 -0.356 0.000 0.841 117 L CB 0.354 42.108 42.059 -0.508 0.000 1.218 117 L HN 1.200 nan 8.230 nan 0.000 0.424 118 A N 4.717 127.494 122.820 -0.072 0.000 2.294 118 A HA 0.870 5.189 4.320 -0.002 0.000 0.330 118 A C -1.298 176.508 177.584 0.371 0.000 1.133 118 A CA -0.224 51.868 52.037 0.093 0.000 0.836 118 A CB 0.790 19.603 19.000 -0.312 0.000 1.190 118 A HN 0.879 nan 8.150 nan 0.000 0.492 119 Y N -1.757 118.655 120.300 0.186 0.000 2.818 119 Y HA 0.708 5.257 4.550 -0.002 0.000 0.341 119 Y C -0.608 175.434 175.900 0.236 0.000 1.283 119 Y CA -1.446 56.691 58.100 0.062 0.000 1.075 119 Y CB 0.695 39.057 38.460 -0.164 0.000 1.370 119 Y HN 0.674 nan 8.280 nan 0.000 0.448 120 R N 0.457 121.126 120.500 0.283 0.000 2.674 120 R HA 0.391 4.730 4.340 -0.002 0.000 0.266 120 R C -0.049 176.381 176.300 0.216 0.000 1.016 120 R CA -0.957 55.268 56.100 0.209 0.000 1.062 120 R CB 0.687 31.079 30.300 0.153 0.000 1.142 120 R HN 0.679 nan 8.270 nan 0.000 0.517 121 N N 1.329 120.106 118.700 0.128 0.000 2.512 121 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 121 N C 0.238 175.809 175.510 0.102 0.000 1.073 121 N CA 1.033 54.170 53.050 0.145 0.000 0.911 121 N CB 0.044 38.579 38.487 0.080 0.000 0.964 121 N HN 0.601 nan 8.380 nan 0.000 0.447 122 D N -1.426 119.010 120.400 0.061 0.000 2.368 122 D HA 0.070 4.709 4.640 -0.002 0.000 0.218 122 D C -0.140 176.146 176.300 -0.023 0.000 1.112 122 D CA -0.172 53.836 54.000 0.014 0.000 0.834 122 D CB -0.149 40.651 40.800 0.001 0.000 0.953 122 D HN -0.274 nan 8.370 nan 0.000 0.505 123 S N 0.691 116.380 115.700 -0.019 0.000 2.579 123 S HA 0.140 4.609 4.470 -0.002 0.000 0.275 123 S C 0.530 175.035 174.600 -0.158 0.000 1.345 123 S CA -0.514 57.603 58.200 -0.139 0.000 1.031 123 S CB 0.843 63.859 63.200 -0.307 0.000 0.892 123 S HN 0.178 nan 8.310 nan 0.000 0.529 124 R N 1.536 121.917 120.500 -0.199 0.000 2.504 124 R HA -0.041 4.298 4.340 -0.002 0.000 0.291 124 R C -0.385 175.788 176.300 -0.211 0.000 0.974 124 R CA 0.452 56.349 56.100 -0.338 0.000 1.077 124 R CB -0.313 29.777 30.300 -0.349 0.000 0.926 124 R HN 0.727 nan 8.270 nan 0.000 0.407 125 Y N -0.639 119.698 120.300 0.060 0.000 4.409 125 Y HA -0.330 4.220 4.550 -0.001 0.000 0.228 125 Y C 1.445 177.370 175.900 0.042 0.000 1.108 125 Y CA 0.398 58.529 58.100 0.051 0.000 1.955 125 Y CB -2.396 36.092 38.460 0.046 0.000 1.615 125 Y HN 0.824 nan 8.280 nan 0.000 0.665 126 A N -0.146 122.731 122.820 0.096 0.000 1.978 126 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 126 A C 2.087 179.728 177.584 0.095 0.000 1.170 126 A CA 1.952 54.013 52.037 0.041 0.000 0.636 126 A CB -0.328 18.765 19.000 0.155 0.000 0.810 126 A HN 0.523 nan 8.150 nan 0.000 0.448 127 D N -0.226 120.237 120.400 0.106 0.000 2.264 127 D HA -0.125 4.514 4.640 -0.002 0.000 0.208 127 D C 1.707 178.053 176.300 0.077 0.000 0.966 127 D CA 1.497 55.554 54.000 0.095 0.000 0.864 127 D CB -0.093 40.754 40.800 0.079 0.000 0.933 127 D HN 0.917 nan 8.370 nan 0.000 0.499 128 E N -0.196 120.051 120.200 0.078 0.000 2.490 128 E HA 0.097 4.446 4.350 -0.002 0.000 0.209 128 E C 1.061 177.660 176.600 -0.001 0.000 0.971 128 E CA -0.295 56.127 56.400 0.037 0.000 0.988 128 E CB 0.519 30.235 29.700 0.027 0.000 1.029 128 E HN 0.118 nan 8.360 nan 0.000 0.496 129 I N 2.995 123.556 120.570 -0.014 0.000 2.634 129 I HA 0.041 4.210 4.170 -0.002 0.000 0.284 129 I C -0.635 175.478 176.117 -0.007 0.000 1.124 129 I CA -0.129 61.132 61.300 -0.065 0.000 1.417 129 I CB 0.364 38.255 38.000 -0.181 0.000 1.396 129 I HN 0.216 nan 8.210 nan 0.000 0.571 130 N N 2.434 121.145 118.700 0.017 0.000 3.243 130 N HA 0.250 4.989 4.740 -0.002 0.000 0.280 130 N C -0.335 175.258 175.510 0.140 0.000 1.545 130 N CA -0.744 52.349 53.050 0.071 0.000 0.854 130 N CB 0.958 39.475 38.487 0.051 0.000 1.612 130 N HN 0.287 nan 8.380 nan 0.000 0.577 131 S N -0.966 114.831 115.700 0.161 0.000 2.474 131 S HA -0.093 4.375 4.470 -0.002 0.000 0.235 131 S C 0.942 175.766 174.600 0.373 0.000 0.997 131 S CA 1.103 59.461 58.200 0.264 0.000 0.949 131 S CB -0.344 62.971 63.200 0.191 0.000 0.766 131 S HN 0.521 nan 8.310 nan 0.000 0.517 132 Q N 1.267 121.183 119.800 0.192 0.000 2.339 132 Q HA 0.134 4.473 4.340 -0.002 0.000 0.205 132 Q C 1.325 177.220 176.000 -0.175 0.000 0.925 132 Q CA 0.734 56.599 55.803 0.103 0.000 0.898 132 Q CB -0.030 28.744 28.738 0.060 0.000 1.013 132 Q HN 0.656 nan 8.270 nan 0.000 0.504 133 N N -0.802 117.776 118.700 -0.203 0.000 2.187 133 N HA -0.056 4.683 4.740 -0.002 0.000 0.212 133 N C 0.987 176.193 175.510 -0.507 0.000 1.152 133 N CA -0.179 52.598 53.050 -0.456 0.000 0.872 133 N CB -0.654 37.656 38.487 -0.296 0.000 1.025 133 N HN 0.360 nan 8.380 nan 0.000 0.514 134 W N 1.576 122.671 121.300 -0.342 0.000 2.318 134 W HA -0.288 4.371 4.660 -0.002 0.000 0.313 134 W C 1.096 177.430 176.519 -0.309 0.000 1.221 134 W CA 1.215 58.379 57.345 -0.302 0.000 1.266 134 W CB -1.436 27.924 29.460 -0.168 0.000 1.150 134 W HN 0.212 nan 8.180 nan 0.000 0.496 135 Y N 0.458 120.021 120.300 -1.229 0.000 2.439 135 Y HA 0.085 4.634 4.550 -0.002 0.000 0.292 135 Y C 2.197 177.757 175.900 -0.567 0.000 1.130 135 Y CA 1.344 58.805 58.100 -1.066 0.000 1.254 135 Y CB -1.250 36.267 38.460 -1.571 0.000 1.000 135 Y HN -0.128 nan 8.280 nan 0.000 0.554 136 E N 0.973 120.718 120.200 -0.758 0.000 2.107 136 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 136 E C 2.191 178.602 176.600 -0.316 0.000 0.982 136 E CA 0.693 56.813 56.400 -0.466 0.000 0.809 136 E CB -0.067 29.319 29.700 -0.524 0.000 0.756 136 E HN 0.484 nan 8.360 nan 0.000 0.459 137 I N 1.037 121.411 120.570 -0.327 0.000 2.226 137 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 137 I C 2.440 178.467 176.117 -0.150 0.000 1.100 137 I CA 0.923 62.080 61.300 -0.240 0.000 1.374 137 I CB -1.089 36.762 38.000 -0.248 0.000 1.057 137 I HN 0.097 nan 8.210 nan 0.000 0.413 138 L N 0.156 121.259 121.223 -0.200 0.000 2.275 138 L HA -0.169 4.169 4.340 -0.002 0.000 0.215 138 L C 2.224 179.102 176.870 0.014 0.000 1.119 138 L CA 1.028 55.798 54.840 -0.116 0.000 0.790 138 L CB -0.461 41.432 42.059 -0.277 0.000 0.919 138 L HN 0.212 nan 8.230 nan 0.000 0.443 139 K N -0.129 120.245 120.400 -0.043 0.000 2.432 139 K HA 0.015 4.333 4.320 -0.002 0.000 0.196 139 K C 0.445 177.056 176.600 0.019 0.000 1.038 139 K CA 0.065 56.353 56.287 0.001 0.000 0.986 139 K CB 0.134 32.606 32.500 -0.047 0.000 0.782 139 K HN 0.241 nan 8.250 nan 0.000 0.485 140 R N 1.680 122.186 120.500 0.011 0.000 2.489 140 R HA -0.008 4.331 4.340 -0.002 0.000 0.287 140 R C -1.644 174.718 176.300 0.103 0.000 1.053 140 R CA -1.088 55.031 56.100 0.031 0.000 1.036 140 R CB 0.179 30.484 30.300 0.008 0.000 0.966 140 R HN 0.023 nan 8.270 nan 0.000 0.432 141 P HA -0.241 nan 4.420 nan 0.000 0.217 141 P C 0.231 177.593 177.300 0.103 0.000 1.148 141 P CA 1.586 64.736 63.100 0.084 0.000 0.834 141 P CB 0.171 31.905 31.700 0.057 0.000 0.783 142 D N -0.922 119.560 120.400 0.136 0.000 2.339 142 D HA 0.021 4.660 4.640 -0.002 0.000 0.217 142 D C 0.574 176.959 176.300 0.141 0.000 1.050 142 D CA -0.066 54.006 54.000 0.120 0.000 0.856 142 D CB -0.571 40.295 40.800 0.110 0.000 0.922 142 D HN 0.040 nan 8.370 nan 0.000 0.518 143 V N 1.309 121.349 119.914 0.210 0.000 2.488 143 V HA 0.258 4.377 4.120 -0.002 0.000 0.277 143 V C 0.507 176.763 176.094 0.271 0.000 1.046 143 V CA -0.457 62.004 62.300 0.267 0.000 0.986 143 V CB 0.882 32.914 31.823 0.349 0.000 0.989 143 V HN -0.006 nan 8.190 nan 0.000 0.475 144 R N 4.792 125.435 120.500 0.238 0.000 2.514 144 R HA 0.728 5.067 4.340 -0.002 0.000 0.301 144 R C -0.934 175.546 176.300 0.300 0.000 0.962 144 R CA -0.392 55.809 56.100 0.168 0.000 0.882 144 R CB 1.942 32.261 30.300 0.033 0.000 1.143 144 R HN 0.713 nan 8.270 nan 0.000 0.452 145 F N -1.320 118.720 119.950 0.150 0.000 2.629 145 F HA 0.893 5.419 4.527 -0.002 0.000 0.316 145 F C -0.382 175.515 175.800 0.161 0.000 1.081 145 F CA -1.190 56.936 58.000 0.209 0.000 0.954 145 F CB 1.644 40.827 39.000 0.305 0.000 1.337 145 F HN 0.532 nan 8.300 nan 0.000 0.474 146 G N 0.387 109.429 108.800 0.403 0.000 2.642 146 G HA2 0.752 4.711 3.960 -0.002 0.000 0.293 146 G HA3 0.752 4.711 3.960 -0.002 0.000 0.293 146 G C -2.137 173.056 174.900 0.488 0.000 1.341 146 G CA -0.976 44.221 45.100 0.162 0.000 0.916 146 G HN 1.085 nan 8.290 nan 0.000 0.474 147 F N -0.613 119.492 119.950 0.258 0.000 2.668 147 F HA 0.796 5.323 4.527 -0.001 0.000 0.309 147 F C 0.028 175.897 175.800 0.114 0.000 1.117 147 F CA -1.373 56.765 58.000 0.232 0.000 0.951 147 F CB 1.079 40.213 39.000 0.223 0.000 1.323 147 F HN 0.674 nan 8.300 nan 0.000 0.451 148 S N 0.590 116.473 115.700 0.305 0.000 2.681 148 S HA 0.363 4.831 4.470 -0.002 0.000 0.270 148 S C -0.372 174.364 174.600 0.226 0.000 1.209 148 S CA -0.786 57.511 58.200 0.161 0.000 0.988 148 S CB 0.952 64.215 63.200 0.106 0.000 1.006 148 S HN 0.842 nan 8.310 nan 0.000 0.558 149 N N 1.750 120.524 118.700 0.124 0.000 2.427 149 N HA 0.216 4.955 4.740 -0.002 0.000 0.269 149 N C -1.906 173.692 175.510 0.146 0.000 1.235 149 N CA -1.993 51.136 53.050 0.132 0.000 0.934 149 N CB 0.615 39.143 38.487 0.068 0.000 1.121 149 N HN 0.269 nan 8.380 nan 0.000 0.480 150 P HA -0.083 nan 4.420 nan 0.000 0.219 150 P C 0.597 178.030 177.300 0.221 0.000 1.146 150 P CA 0.985 64.219 63.100 0.224 0.000 0.808 150 P CB 0.334 32.160 31.700 0.210 0.000 0.779 151 N N -0.848 117.931 118.700 0.131 0.000 2.381 151 N HA -0.093 4.646 4.740 -0.002 0.000 0.182 151 N C 0.845 176.407 175.510 0.087 0.000 1.025 151 N CA 1.141 54.246 53.050 0.092 0.000 0.888 151 N CB -0.364 38.154 38.487 0.052 0.000 0.965 151 N HN 0.198 nan 8.380 nan 0.000 0.438 152 D N -0.851 119.599 120.400 0.082 0.000 2.454 152 D HA 0.066 4.705 4.640 -0.002 0.000 0.219 152 D C -0.430 175.898 176.300 0.045 0.000 1.081 152 D CA 0.363 54.395 54.000 0.052 0.000 0.867 152 D CB 0.703 41.520 40.800 0.029 0.000 1.054 152 D HN 0.072 nan 8.370 nan 0.000 0.500 153 D N -0.995 119.429 120.400 0.040 0.000 2.936 153 D HA 0.234 4.873 4.640 -0.002 0.000 0.238 153 D C -2.113 174.024 176.300 -0.272 0.000 1.248 153 D CA -1.948 52.025 54.000 -0.046 0.000 0.903 153 D CB 2.695 43.491 40.800 -0.006 0.000 1.544 153 D HN -0.330 nan 8.370 nan 0.000 0.543 154 P HA -0.118 nan 4.420 nan 0.000 0.216 154 P C 1.491 178.334 177.300 -0.762 0.000 1.150 154 P CA 0.669 63.050 63.100 -1.198 0.000 0.843 154 P CB 0.219 31.579 31.700 -0.566 0.000 0.787 155 C N -0.780 118.335 119.300 -0.308 0.000 2.413 155 C HA -0.046 4.413 4.460 -0.002 0.000 0.277 155 C C 2.865 177.711 174.990 -0.240 0.000 1.265 155 C CA 1.721 60.533 59.018 -0.344 0.000 1.752 155 C CB -1.891 25.629 27.740 -0.367 0.000 1.998 155 C HN 0.267 nan 8.230 nan 0.000 0.489 156 G N -0.436 108.281 108.800 -0.138 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 1.304 176.210 174.900 0.010 0.000 1.188 156 G CA 1.198 46.321 45.100 0.039 0.000 0.783 156 G HN 0.735 nan 8.290 nan 0.000 0.537 157 Y N 0.449 120.748 120.300 -0.000 0.000 2.293 157 Y HA 0.196 4.745 4.550 -0.002 0.000 0.291 157 Y C 2.685 178.557 175.900 -0.047 0.000 1.137 157 Y CA 0.716 58.800 58.100 -0.026 0.000 1.202 157 Y CB -0.581 37.869 38.460 -0.016 0.000 0.990 157 Y HN 0.037 nan 8.280 nan 0.000 0.537 158 R N 0.542 121.046 120.500 0.006 0.000 2.115 158 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 158 R C 2.363 178.594 176.300 -0.115 0.000 1.111 158 R CA 1.316 57.403 56.100 -0.022 0.000 0.976 158 R CB -0.298 29.929 30.300 -0.122 0.000 0.870 158 R HN 0.345 nan 8.270 nan 0.000 0.445 159 S N 1.116 116.702 115.700 -0.189 0.000 2.356 159 S HA -0.078 4.391 4.470 -0.002 0.000 0.223 159 S C 1.925 176.271 174.600 -0.423 0.000 1.032 159 S CA 1.050 59.025 58.200 -0.374 0.000 1.005 159 S CB -0.164 62.836 63.200 -0.332 0.000 0.867 159 S HN 0.216 nan 8.310 nan 0.000 0.449 160 L N 0.719 121.789 121.223 -0.255 0.000 2.083 160 L HA -0.111 4.228 4.340 -0.002 0.000 0.209 160 L C 2.523 179.484 176.870 0.151 0.000 1.083 160 L CA 1.131 55.981 54.840 0.018 0.000 0.752 160 L CB -0.630 41.510 42.059 0.134 0.000 0.899 160 L HN 0.337 nan 8.230 nan 0.000 0.433 161 M N -0.226 119.432 119.600 0.096 0.000 2.108 161 M HA -0.200 4.279 4.480 -0.002 0.000 0.261 161 M C 2.568 178.825 176.300 -0.071 0.000 1.066 161 M CA 1.993 57.316 55.300 0.037 0.000 1.107 161 M CB -0.526 32.112 32.600 0.064 0.000 1.356 161 M HN 0.325 nan 8.290 nan 0.000 0.406 162 A N 0.533 123.297 122.820 -0.094 0.000 1.902 162 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 162 A C 2.062 179.640 177.584 -0.011 0.000 1.181 162 A CA 1.507 53.491 52.037 -0.088 0.000 0.623 162 A CB -0.913 18.005 19.000 -0.136 0.000 0.818 162 A HN 0.477 nan 8.150 nan 0.000 0.443 163 I N -0.935 119.619 120.570 -0.027 0.000 2.315 163 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 163 I C 2.718 178.904 176.117 0.114 0.000 1.117 163 I CA 1.677 63.059 61.300 0.136 0.000 1.404 163 I CB -0.243 37.819 38.000 0.104 0.000 1.071 163 I HN 0.378 nan 8.210 nan 0.000 0.419 164 Q N 1.339 121.102 119.800 -0.062 0.000 2.119 164 Q HA -0.111 4.228 4.340 -0.002 0.000 0.201 164 Q C 2.088 177.894 176.000 -0.323 0.000 0.972 164 Q CA 1.609 57.153 55.803 -0.431 0.000 0.847 164 Q CB -0.327 27.622 28.738 -1.316 0.000 0.903 164 Q HN 0.481 nan 8.270 nan 0.000 0.433 165 L N -0.213 120.902 121.223 -0.180 0.000 2.191 165 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 165 L C 2.253 179.135 176.870 0.020 0.000 1.103 165 L CA 0.849 55.650 54.840 -0.066 0.000 0.769 165 L CB -0.621 41.446 42.059 0.013 0.000 0.908 165 L HN 0.284 nan 8.230 nan 0.000 0.438 166 A N -0.149 122.730 122.820 0.099 0.000 1.972 166 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 166 A C 2.166 179.845 177.584 0.158 0.000 1.169 166 A CA 1.412 53.615 52.037 0.276 0.000 0.635 166 A CB -0.318 18.954 19.000 0.455 0.000 0.810 166 A HN 0.451 nan 8.150 nan 0.000 0.446 167 E N -0.096 120.088 120.200 -0.026 0.000 2.110 167 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 167 E C 1.924 178.480 176.600 -0.074 0.000 0.988 167 E CA 1.228 57.568 56.400 -0.100 0.000 0.804 167 E CB -0.302 29.272 29.700 -0.211 0.000 0.745 167 E HN 0.667 nan 8.360 nan 0.000 0.458 168 L N -0.220 120.958 121.223 -0.075 0.000 2.044 168 L HA -0.163 4.176 4.340 -0.002 0.000 0.205 168 L C 2.578 179.445 176.870 -0.005 0.000 1.075 168 L CA 1.043 55.866 54.840 -0.028 0.000 0.747 168 L CB -0.546 41.518 42.059 0.008 0.000 0.903 168 L HN 0.149 nan 8.230 nan 0.000 0.435 169 Y N 0.216 120.440 120.300 -0.127 0.000 2.145 169 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 169 Y C 2.134 177.866 175.900 -0.279 0.000 1.145 169 Y CA 1.532 59.488 58.100 -0.240 0.000 1.148 169 Y CB -0.328 37.894 38.460 -0.397 0.000 0.981 169 Y HN 0.057 nan 8.280 nan 0.000 0.507 170 Y N 0.267 120.524 120.300 -0.072 0.000 2.490 170 Y HA 0.102 4.651 4.550 -0.002 0.000 0.281 170 Y C 1.066 176.887 175.900 -0.132 0.000 1.174 170 Y CA 0.434 58.453 58.100 -0.136 0.000 1.295 170 Y CB -0.699 37.722 38.460 -0.066 0.000 1.062 170 Y HN 0.194 nan 8.280 nan 0.000 0.522 171 N N 1.565 120.253 118.700 -0.021 0.000 2.725 171 N HA -0.224 4.515 4.740 -0.002 0.000 0.251 171 N C -1.448 174.054 175.510 -0.013 0.000 1.031 171 N CA 0.942 53.976 53.050 -0.028 0.000 0.720 171 N CB -1.030 37.433 38.487 -0.040 0.000 0.930 171 N HN 0.360 nan 8.380 nan 0.000 0.543 172 D N -0.529 119.855 120.400 -0.028 0.000 2.358 172 D HA 0.301 4.940 4.640 -0.002 0.000 0.253 172 D C -1.989 174.261 176.300 -0.082 0.000 1.288 172 D CA -1.715 52.253 54.000 -0.054 0.000 0.950 172 D CB 1.293 42.037 40.800 -0.093 0.000 1.197 172 D HN 0.104 nan 8.370 nan 0.000 0.550 173 P HA -0.066 nan 4.420 nan 0.000 0.236 173 P C 0.866 178.139 177.300 -0.044 0.000 1.172 173 P CA 0.732 63.793 63.100 -0.066 0.000 0.759 173 P CB 0.005 31.684 31.700 -0.035 0.000 0.843 174 T N -4.971 109.555 114.554 -0.047 0.000 3.054 174 T HA 0.213 4.562 4.350 -0.002 0.000 0.255 174 T C 1.699 176.374 174.700 -0.041 0.000 1.035 174 T CA -0.187 61.900 62.100 -0.022 0.000 0.941 174 T CB -0.773 68.085 68.868 -0.018 0.000 1.026 174 T HN -0.054 nan 8.240 nan 0.000 0.533 175 I N 0.210 120.716 120.570 -0.107 0.000 2.179 175 I HA -0.025 4.144 4.170 -0.002 0.000 0.242 175 I C 2.131 178.214 176.117 -0.057 0.000 1.088 175 I CA 1.581 62.778 61.300 -0.172 0.000 1.357 175 I CB -0.403 37.368 38.000 -0.381 0.000 1.051 175 I HN 0.222 nan 8.210 nan 0.000 0.409 176 F N 1.823 121.713 119.950 -0.099 0.000 2.186 176 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 176 F C 2.253 178.074 175.800 0.035 0.000 1.090 176 F CA 1.613 59.601 58.000 -0.021 0.000 1.307 176 F CB -0.250 38.737 39.000 -0.021 0.000 1.019 176 F HN 0.113 nan 8.300 nan 0.000 0.489 177 D N 0.054 120.554 120.400 0.166 0.000 2.117 177 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 177 D C 1.927 178.234 176.300 0.013 0.000 0.987 177 D CA 1.366 55.434 54.000 0.112 0.000 0.829 177 D CB -0.237 40.630 40.800 0.112 0.000 0.961 177 D HN 0.400 nan 8.370 nan 0.000 0.460 178 E N 0.586 120.783 120.200 -0.005 0.000 2.107 178 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 178 E C 2.533 179.139 176.600 0.010 0.000 0.982 178 E CA 0.221 56.621 56.400 -0.000 0.000 0.809 178 E CB -0.076 29.621 29.700 -0.006 0.000 0.756 178 E HN 0.366 nan 8.360 nan 0.000 0.459 179 L N -0.189 121.018 121.223 -0.027 0.000 2.127 179 L HA -0.044 4.295 4.340 -0.002 0.000 0.203 179 L C 2.243 179.187 176.870 0.125 0.000 1.080 179 L CA 0.651 55.539 54.840 0.080 0.000 0.768 179 L CB 0.006 42.068 42.059 0.005 0.000 0.924 179 L HN -0.042 nan 8.230 nan 0.000 0.444 180 V N -1.144 118.636 119.914 -0.223 0.000 2.854 180 V HA 0.156 4.275 4.120 -0.002 0.000 0.236 180 V C 2.396 178.379 176.094 -0.186 0.000 1.157 180 V CA 1.009 63.135 62.300 -0.289 0.000 1.187 180 V CB -0.029 31.244 31.823 -0.917 0.000 0.949 180 V HN 0.268 nan 8.190 nan 0.000 0.488 181 A N 0.135 122.826 122.820 -0.214 0.000 1.978 181 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 181 A C 2.088 179.699 177.584 0.045 0.000 1.170 181 A CA 1.783 53.852 52.037 0.053 0.000 0.636 181 A CB -0.401 18.721 19.000 0.203 0.000 0.810 181 A HN 0.511 nan 8.150 nan 0.000 0.448 182 K N -0.442 119.972 120.400 0.024 0.000 2.459 182 K HA 0.050 4.369 4.320 -0.002 0.000 0.193 182 K C 0.085 176.702 176.600 0.028 0.000 1.030 182 K CA 0.371 56.677 56.287 0.032 0.000 1.026 182 K CB 0.083 32.601 32.500 0.031 0.000 0.809 182 K HN 0.358 nan 8.250 nan 0.000 0.504 183 N N 0.645 119.361 118.700 0.026 0.000 2.238 183 N HA 0.031 4.770 4.740 -0.002 0.000 0.235 183 N C -0.615 174.904 175.510 0.015 0.000 1.209 183 N CA 0.128 53.187 53.050 0.016 0.000 0.879 183 N CB 1.210 39.706 38.487 0.015 0.000 1.136 183 N HN 0.100 nan 8.380 nan 0.000 0.517 184 S N -0.039 115.682 115.700 0.035 0.000 2.669 184 S HA 0.181 4.650 4.470 -0.002 0.000 0.266 184 S C -0.967 173.668 174.600 0.058 0.000 1.149 184 S CA -0.775 57.454 58.200 0.049 0.000 0.842 184 S CB 0.533 63.791 63.200 0.097 0.000 1.160 184 S HN 0.078 nan 8.310 nan 0.000 0.487 185 N N 0.555 119.291 118.700 0.061 0.000 2.380 185 N HA 0.269 5.008 4.740 -0.002 0.000 0.255 185 N C -0.624 174.929 175.510 0.072 0.000 1.158 185 N CA -0.378 52.706 53.050 0.057 0.000 0.878 185 N CB -0.376 38.133 38.487 0.037 0.000 1.138 185 N HN 0.621 nan 8.380 nan 0.000 0.509 186 L N 0.437 121.728 121.223 0.112 0.000 2.272 186 L HA 0.526 4.865 4.340 -0.002 0.000 0.289 186 L C 0.200 177.210 176.870 0.233 0.000 1.032 186 L CA -0.665 54.256 54.840 0.135 0.000 0.810 186 L CB 1.253 43.424 42.059 0.187 0.000 1.205 186 L HN 0.123 nan 8.230 nan 0.000 0.422 187 R N 2.832 123.402 120.500 0.116 0.000 2.604 187 R HA 0.496 4.835 4.340 -0.002 0.000 0.281 187 R C -1.679 174.566 176.300 -0.091 0.000 1.020 187 R CA -0.588 55.611 56.100 0.164 0.000 0.899 187 R CB 1.778 32.159 30.300 0.135 0.000 1.205 187 R HN 0.322 nan 8.270 nan 0.000 0.450 188 F N 1.431 121.289 119.950 -0.154 0.000 2.385 188 F HA 0.390 4.916 4.527 -0.002 0.000 0.336 188 F C 0.342 176.118 175.800 -0.040 0.000 1.100 188 F CA 0.338 58.211 58.000 -0.211 0.000 1.116 188 F CB 2.122 40.851 39.000 -0.451 0.000 1.166 188 F HN 0.367 nan 8.300 nan 0.000 0.511 189 S N 1.639 117.470 115.700 0.218 0.000 2.568 189 S HA 0.291 4.760 4.470 -0.002 0.000 0.302 189 S C -0.853 173.883 174.600 0.228 0.000 1.082 189 S CA -0.857 57.444 58.200 0.169 0.000 1.009 189 S CB 1.718 64.965 63.200 0.077 0.000 1.069 189 S HN 0.624 nan 8.310 nan 0.000 0.500 190 E N 1.235 121.541 120.200 0.177 0.000 2.191 190 E HA 0.351 4.700 4.350 -0.002 0.000 0.278 190 E C -1.513 175.046 176.600 -0.069 0.000 0.972 190 E CA -0.591 55.836 56.400 0.045 0.000 0.804 190 E CB 0.628 30.410 29.700 0.136 0.000 1.110 190 E HN 0.680 nan 8.360 nan 0.000 0.394 191 D N 4.012 124.302 120.400 -0.183 0.000 2.405 191 D HA 0.124 4.763 4.640 -0.002 0.000 0.264 191 D C -0.722 175.484 176.300 -0.157 0.000 1.240 191 D CA -0.694 53.233 54.000 -0.123 0.000 0.893 191 D CB 0.290 41.042 40.800 -0.080 0.000 1.198 191 D HN 0.464 nan 8.370 nan 0.000 0.514 192 N N 2.349 120.965 118.700 -0.140 0.000 2.663 192 N HA -0.222 4.517 4.740 -0.002 0.000 0.263 192 N C 1.088 176.493 175.510 -0.174 0.000 1.109 192 N CA 1.562 54.539 53.050 -0.121 0.000 0.701 192 N CB -1.138 37.299 38.487 -0.083 0.000 0.879 192 N HN 1.232 nan 8.380 nan 0.000 0.550 193 G N -0.706 107.950 108.800 -0.240 0.000 2.708 193 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.229 193 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.229 193 G C 0.305 174.877 174.900 -0.546 0.000 1.236 193 G CA 0.783 45.720 45.100 -0.271 0.000 0.749 193 G HN 0.814 nan 8.290 nan 0.000 0.515 194 S N 0.201 115.622 115.700 -0.465 0.000 2.632 194 S HA 0.704 5.173 4.470 -0.002 0.000 0.267 194 S C -0.610 173.515 174.600 -0.793 0.000 1.276 194 S CA -0.094 57.831 58.200 -0.459 0.000 0.998 194 S CB 0.780 63.873 63.200 -0.180 0.000 0.953 194 S HN 0.426 nan 8.310 nan 0.000 0.547 195 Y N -0.336 119.960 120.300 -0.007 0.000 2.499 195 Y HA 0.631 5.180 4.550 -0.002 0.000 0.347 195 Y C -0.325 175.693 175.900 0.197 0.000 0.987 195 Y CA -0.899 57.229 58.100 0.047 0.000 1.044 195 Y CB 1.440 39.821 38.460 -0.132 0.000 1.245 195 Y HN 0.253 nan 8.280 nan 0.000 0.461 196 V N 3.895 124.029 119.914 0.367 0.000 2.760 196 V HA 0.479 4.598 4.120 -0.002 0.000 0.309 196 V C -1.150 174.915 176.094 -0.047 0.000 1.077 196 V CA -0.933 61.475 62.300 0.179 0.000 0.910 196 V CB 2.425 34.269 31.823 0.036 0.000 1.008 196 V HN 0.668 nan 8.190 nan 0.000 0.424 197 L N 4.504 125.484 121.223 -0.405 0.000 2.349 197 L HA 0.683 5.021 4.340 -0.002 0.000 0.278 197 L C -0.156 176.511 176.870 -0.338 0.000 0.996 197 L CA -0.493 53.941 54.840 -0.678 0.000 0.825 197 L CB 1.290 42.465 42.059 -1.473 0.000 1.243 197 L HN 0.776 nan 8.230 nan 0.000 0.412 198 R N 5.828 126.201 120.500 -0.213 0.000 2.255 198 R HA 0.456 4.795 4.340 -0.002 0.000 0.326 198 R C -0.777 175.459 176.300 -0.107 0.000 0.986 198 R CA -0.767 55.254 56.100 -0.131 0.000 0.847 198 R CB 0.940 31.190 30.300 -0.083 0.000 1.111 198 R HN 0.568 nan 8.270 nan 0.000 0.452 199 M N 5.233 124.781 119.600 -0.087 0.000 2.233 199 M HA 0.280 4.759 4.480 -0.002 0.000 0.350 199 M C -2.009 174.276 176.300 -0.025 0.000 1.176 199 M CA -2.331 52.941 55.300 -0.046 0.000 1.150 199 M CB 0.685 33.270 32.600 -0.026 0.000 1.530 199 M HN 0.481 nan 8.290 nan 0.000 0.459 200 P HA 0.182 nan 4.420 nan 0.000 0.276 200 P C -0.521 176.780 177.300 0.002 0.000 1.252 200 P CA -0.494 62.605 63.100 -0.002 0.000 0.802 200 P CB 0.406 32.111 31.700 0.008 0.000 1.035 201 S N -0.136 115.564 115.700 0.000 0.000 2.569 201 S HA 0.005 4.474 4.470 -0.002 0.000 0.274 201 S C 1.254 175.858 174.600 0.007 0.000 1.353 201 S CA 0.048 58.249 58.200 0.002 0.000 1.023 201 S CB -0.155 63.045 63.200 -0.001 0.000 0.876 201 S HN 0.341 nan 8.310 nan 0.000 0.540 202 S N 1.585 117.291 115.700 0.008 0.000 2.387 202 S HA -0.188 4.281 4.470 -0.002 0.000 0.230 202 S C 1.938 176.540 174.600 0.005 0.000 1.035 202 S CA 1.663 59.870 58.200 0.011 0.000 1.014 202 S CB -0.660 62.545 63.200 0.009 0.000 0.836 202 S HN 0.952 nan 8.310 nan 0.000 0.466 203 E N 1.145 121.346 120.200 0.000 0.000 2.265 203 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 203 E C 1.621 178.220 176.600 -0.001 0.000 0.996 203 E CA 0.806 57.205 56.400 -0.003 0.000 0.832 203 E CB -0.218 29.480 29.700 -0.004 0.000 0.756 203 E HN 0.403 nan 8.360 nan 0.000 0.491 204 R N 0.522 121.023 120.500 0.002 0.000 2.334 204 R HA 0.296 4.635 4.340 -0.002 0.000 0.216 204 R C 0.270 176.575 176.300 0.008 0.000 0.905 204 R CA -0.237 55.865 56.100 0.003 0.000 1.064 204 R CB 0.230 30.532 30.300 0.003 0.000 1.046 204 R HN 0.165 nan 8.270 nan 0.000 0.508 205 I N 2.103 122.679 120.570 0.011 0.000 2.618 205 I HA -0.051 4.118 4.170 -0.002 0.000 0.284 205 I C 0.207 176.330 176.117 0.009 0.000 1.146 205 I CA 0.760 62.072 61.300 0.019 0.000 1.425 205 I CB 0.550 38.566 38.000 0.028 0.000 1.383 205 I HN -0.005 nan 8.210 nan 0.000 0.562 206 E N 6.829 127.038 120.200 0.014 0.000 2.158 206 E HA 0.546 4.894 4.350 -0.002 0.000 0.271 206 E C -0.989 175.611 176.600 0.000 0.000 0.911 206 E CA -0.712 55.690 56.400 0.003 0.000 0.767 206 E CB 2.311 32.015 29.700 0.008 0.000 1.120 206 E HN 0.309 nan 8.360 nan 0.000 0.405 207 I N 2.512 123.066 120.570 -0.026 0.000 2.545 207 I HA 0.172 4.341 4.170 -0.002 0.000 0.292 207 I C -0.267 175.815 176.117 -0.059 0.000 1.040 207 I CA -1.012 60.256 61.300 -0.052 0.000 1.068 207 I CB 1.724 39.660 38.000 -0.107 0.000 1.251 207 I HN 0.457 nan 8.210 nan 0.000 0.424 208 N N 5.861 124.524 118.700 -0.061 0.000 2.415 208 N HA 0.066 4.805 4.740 -0.002 0.000 0.250 208 N C 0.743 176.202 175.510 -0.086 0.000 1.127 208 N CA -0.033 52.983 53.050 -0.056 0.000 0.945 208 N CB 0.687 39.152 38.487 -0.037 0.000 1.196 208 N HN 0.242 nan 8.380 nan 0.000 0.499 209 K N 1.587 121.941 120.400 -0.076 0.000 2.442 209 K HA -0.023 4.296 4.320 -0.002 0.000 0.199 209 K C 0.984 177.538 176.600 -0.078 0.000 1.044 209 K CA 0.533 56.768 56.287 -0.087 0.000 0.941 209 K CB -0.165 32.295 32.500 -0.067 0.000 0.759 209 K HN 0.417 nan 8.250 nan 0.000 0.472 210 S N 0.499 116.164 115.700 -0.058 0.000 2.489 210 S HA 0.052 4.521 4.470 -0.002 0.000 0.228 210 S C 1.447 176.023 174.600 -0.039 0.000 0.995 210 S CA 0.723 58.901 58.200 -0.038 0.000 0.934 210 S CB 0.252 63.441 63.200 -0.017 0.000 0.771 210 S HN 0.201 nan 8.310 nan 0.000 0.522 211 K N -0.167 120.187 120.400 -0.078 0.000 2.504 211 K HA 0.422 4.741 4.320 -0.002 0.000 0.203 211 K C 0.173 176.598 176.600 -0.293 0.000 1.350 211 K CA 0.380 56.609 56.287 -0.097 0.000 0.953 211 K CB 0.792 33.264 32.500 -0.047 0.000 1.243 211 K HN 0.265 nan 8.250 nan 0.000 0.534 212 I N 1.291 121.658 120.570 -0.339 0.000 2.730 212 I HA 0.382 4.551 4.170 -0.002 0.000 0.298 212 I C -0.782 175.117 176.117 -0.363 0.000 1.089 212 I CA -0.742 60.249 61.300 -0.515 0.000 1.041 212 I CB 2.294 39.951 38.000 -0.573 0.000 1.235 212 I HN -0.205 nan 8.210 nan 0.000 0.423 213 M N 6.367 125.740 119.600 -0.378 0.000 2.395 213 M HA 0.614 5.093 4.480 -0.002 0.000 0.307 213 M C -0.949 175.130 176.300 -0.369 0.000 1.091 213 M CA -0.660 54.464 55.300 -0.293 0.000 0.919 213 M CB 2.808 35.280 32.600 -0.213 0.000 1.662 213 M HN 0.463 nan 8.290 nan 0.000 0.440 214 I N -0.878 119.504 120.570 -0.313 0.000 2.785 214 I HA 0.808 4.977 4.170 -0.002 0.000 0.302 214 I C -1.042 174.990 176.117 -0.142 0.000 1.069 214 I CA -0.869 60.251 61.300 -0.300 0.000 1.045 214 I CB 2.180 39.973 38.000 -0.344 0.000 1.236 214 I HN 0.605 nan 8.210 nan 0.000 0.429 215 R N 1.943 122.397 120.500 -0.078 0.000 2.799 215 R HA 0.366 4.705 4.340 -0.002 0.000 0.270 215 R C 0.549 176.849 176.300 0.001 0.000 1.010 215 R CA -0.752 55.332 56.100 -0.027 0.000 0.916 215 R CB 1.755 32.054 30.300 -0.002 0.000 1.228 215 R HN 0.875 nan 8.270 nan 0.000 0.469 216 S N 0.572 116.275 115.700 0.005 0.000 2.370 216 S HA -0.090 4.379 4.470 -0.002 0.000 0.226 216 S C 0.959 175.575 174.600 0.027 0.000 1.033 216 S CA 1.553 59.760 58.200 0.012 0.000 1.011 216 S CB 0.052 63.251 63.200 -0.001 0.000 0.852 216 S HN 0.470 nan 8.310 nan 0.000 0.457 217 M N -0.202 119.418 119.600 0.033 0.000 2.644 217 M HA 0.570 5.049 4.480 -0.002 0.000 0.304 217 M C 0.796 177.142 176.300 0.076 0.000 1.215 217 M CA -0.742 54.590 55.300 0.052 0.000 0.871 217 M CB 1.517 34.148 32.600 0.052 0.000 1.740 217 M HN -0.043 nan 8.290 nan 0.000 0.464 218 E N 1.857 122.116 120.200 0.099 0.000 2.160 218 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 218 E C 1.338 178.037 176.600 0.165 0.000 0.991 218 E CA 1.723 58.206 56.400 0.137 0.000 0.810 218 E CB -0.408 29.352 29.700 0.101 0.000 0.742 218 E HN 0.852 nan 8.360 nan 0.000 0.466 219 M N 0.871 120.555 119.600 0.140 0.000 2.279 219 M HA -0.049 4.430 4.480 -0.002 0.000 0.264 219 M C 1.817 178.164 176.300 0.078 0.000 1.062 219 M CA 1.249 56.617 55.300 0.114 0.000 1.099 219 M CB -0.857 31.813 32.600 0.116 0.000 1.394 219 M HN 0.175 nan 8.290 nan 0.000 0.426 220 E N 0.194 120.442 120.200 0.080 0.000 2.347 220 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 220 E C 2.006 178.668 176.600 0.103 0.000 1.008 220 E CA 0.488 56.948 56.400 0.099 0.000 0.852 220 E CB -0.122 29.620 29.700 0.071 0.000 0.783 220 E HN 0.479 nan 8.360 nan 0.000 0.505 221 L N 0.429 121.648 121.223 -0.006 0.000 2.313 221 L HA -0.071 4.268 4.340 -0.002 0.000 0.214 221 L C 2.174 178.770 176.870 -0.458 0.000 1.119 221 L CA 0.388 55.104 54.840 -0.207 0.000 0.809 221 L CB -0.239 41.741 42.059 -0.132 0.000 0.933 221 L HN 0.170 nan 8.230 nan 0.000 0.449 222 I N 0.320 120.717 120.570 -0.287 0.000 2.151 222 I HA -0.370 3.799 4.170 -0.002 0.000 0.243 222 I C 2.791 178.852 176.117 -0.093 0.000 1.080 222 I CA 1.734 62.889 61.300 -0.241 0.000 1.339 222 I CB -0.632 37.346 38.000 -0.036 0.000 1.039 222 I HN 0.481 nan 8.210 nan 0.000 0.409 223 H N 1.475 120.487 119.070 -0.096 0.000 2.457 223 H HA -0.082 4.473 4.556 -0.002 0.000 0.294 223 H C 2.047 177.325 175.328 -0.084 0.000 1.064 223 H CA 1.175 57.191 56.048 -0.053 0.000 1.330 223 H CB -0.545 29.195 29.762 -0.036 0.000 1.395 223 H HN 0.356 nan 8.280 nan 0.000 0.541 224 L N 0.549 121.293 121.223 -0.799 0.000 2.109 224 L HA -0.086 4.252 4.340 -0.002 0.000 0.207 224 L C 2.808 179.462 176.870 -0.360 0.000 1.086 224 L CA 0.650 55.112 54.840 -0.630 0.000 0.760 224 L CB -0.176 41.552 42.059 -0.552 0.000 0.910 224 L HN 0.111 nan 8.230 nan 0.000 0.437 225 V N -0.277 119.406 119.914 -0.385 0.000 2.488 225 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 225 V C 2.281 178.342 176.094 -0.056 0.000 1.046 225 V CA 1.418 63.551 62.300 -0.279 0.000 1.053 225 V CB -0.374 31.118 31.823 -0.552 0.000 0.679 225 V HN 0.431 nan 8.190 nan 0.000 0.458 226 E N 0.954 121.165 120.200 0.018 0.000 2.153 226 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 226 E C 2.222 178.828 176.600 0.010 0.000 0.988 226 E CA 1.580 58.022 56.400 0.071 0.000 0.811 226 E CB -0.202 29.551 29.700 0.088 0.000 0.746 226 E HN 0.724 nan 8.360 nan 0.000 0.466 227 S N -0.857 114.822 115.700 -0.035 0.000 2.562 227 S HA 0.135 4.604 4.470 -0.002 0.000 0.221 227 S C 1.638 176.211 174.600 -0.046 0.000 0.975 227 S CA 0.480 58.661 58.200 -0.032 0.000 0.918 227 S CB 0.474 63.652 63.200 -0.038 0.000 0.772 227 S HN 0.385 nan 8.310 nan 0.000 0.531 228 G N 1.114 109.878 108.800 -0.060 0.000 2.195 228 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.246 228 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.246 228 G C 0.604 175.457 174.900 -0.079 0.000 0.984 228 G CA 0.361 45.425 45.100 -0.061 0.000 0.633 228 G HN 0.542 nan 8.290 nan 0.000 0.525 229 E N -0.472 119.666 120.200 -0.104 0.000 2.153 229 E HA 0.098 4.447 4.350 -0.002 0.000 0.194 229 E C 1.074 177.609 176.600 -0.108 0.000 0.988 229 E CA 0.687 57.022 56.400 -0.110 0.000 0.811 229 E CB 0.092 29.704 29.700 -0.145 0.000 0.746 229 E HN 0.553 nan 8.360 nan 0.000 0.466 230 L N 0.377 121.523 121.223 -0.130 0.000 2.354 230 L HA 0.205 4.544 4.340 -0.002 0.000 0.269 230 L C 0.433 177.249 176.870 -0.090 0.000 1.005 230 L CA -0.671 54.112 54.840 -0.095 0.000 0.819 230 L CB 1.858 43.835 42.059 -0.136 0.000 1.311 230 L HN -0.108 nan 8.230 nan 0.000 0.423 231 D N 0.579 120.954 120.400 -0.041 0.000 2.262 231 D HA 0.056 4.694 4.640 -0.002 0.000 0.212 231 D C -0.544 175.489 176.300 -0.445 0.000 0.964 231 D CA 1.424 55.295 54.000 -0.215 0.000 0.875 231 D CB 0.575 41.302 40.800 -0.123 0.000 0.996 231 D HN 0.244 nan 8.370 nan 0.000 0.497 232 Y N -0.746 119.649 120.300 0.158 0.000 2.581 232 Y HA 0.415 4.965 4.550 -0.001 0.000 0.345 232 Y C -0.564 175.504 175.900 0.279 0.000 1.036 232 Y CA -1.444 56.774 58.100 0.196 0.000 1.042 232 Y CB 1.929 40.443 38.460 0.090 0.000 1.289 232 Y HN -0.212 nan 8.280 nan 0.000 0.471 233 F N -0.691 119.282 119.950 0.038 0.000 2.619 233 F HA 0.721 5.247 4.527 -0.001 0.000 0.308 233 F C -1.990 173.738 175.800 -0.119 0.000 1.097 233 F CA -1.584 56.426 58.000 0.015 0.000 0.953 233 F CB 1.192 40.167 39.000 -0.042 0.000 1.287 233 F HN 0.227 nan 8.300 nan 0.000 0.446 234 F N 4.022 124.030 119.950 0.097 0.000 2.427 234 F HA 0.632 5.158 4.527 -0.002 0.000 0.352 234 F C -0.006 175.573 175.800 -0.369 0.000 1.100 234 F CA -0.252 57.662 58.000 -0.144 0.000 1.191 234 F CB 1.349 40.340 39.000 -0.015 0.000 1.128 234 F HN 0.520 nan 8.300 nan 0.000 0.533 235 I N 2.585 122.907 120.570 -0.413 0.000 3.021 235 I HA 0.357 4.526 4.170 -0.002 0.000 0.305 235 I C -1.661 174.173 176.117 -0.472 0.000 1.434 235 I CA -1.186 59.774 61.300 -0.567 0.000 0.969 235 I CB 1.176 38.554 38.000 -1.036 0.000 1.328 235 I HN 0.263 nan 8.210 nan 0.000 0.486 236 Y N 3.608 123.804 120.300 -0.175 0.000 2.497 236 Y HA 0.210 4.759 4.550 -0.002 0.000 0.334 236 Y C 1.616 177.367 175.900 -0.249 0.000 1.199 236 Y CA 0.340 58.351 58.100 -0.148 0.000 1.425 236 Y CB 0.456 38.897 38.460 -0.032 0.000 1.291 236 Y HN 0.566 nan 8.280 nan 0.000 0.562 237 K N 0.856 121.175 120.400 -0.136 0.000 2.063 237 K HA -0.225 4.094 4.320 -0.002 0.000 0.208 237 K C 2.070 178.544 176.600 -0.211 0.000 1.048 237 K CA 1.831 57.880 56.287 -0.397 0.000 0.928 237 K CB -0.110 32.174 32.500 -0.359 0.000 0.713 237 K HN 0.840 nan 8.250 nan 0.000 0.442 238 S N -0.173 115.491 115.700 -0.060 0.000 2.368 238 S HA -0.120 4.349 4.470 -0.002 0.000 0.225 238 S C 2.009 176.644 174.600 0.059 0.000 1.030 238 S CA 1.423 59.611 58.200 -0.019 0.000 0.999 238 S CB -0.559 62.612 63.200 -0.047 0.000 0.844 238 S HN 0.129 nan 8.310 nan 0.000 0.459 239 V N 2.461 122.452 119.914 0.127 0.000 2.453 239 V HA -0.021 4.098 4.120 -0.002 0.000 0.247 239 V C 3.139 179.411 176.094 0.297 0.000 1.048 239 V CA 1.401 63.852 62.300 0.252 0.000 1.049 239 V CB -1.472 30.515 31.823 0.272 0.000 0.672 239 V HN 0.665 nan 8.190 nan 0.000 0.457 240 A N 0.023 122.921 122.820 0.129 0.000 1.908 240 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 240 A C 2.297 180.049 177.584 0.280 0.000 1.181 240 A CA 2.106 54.280 52.037 0.229 0.000 0.627 240 A CB -0.422 18.511 19.000 -0.111 0.000 0.818 240 A HN 0.540 nan 8.150 nan 0.000 0.445 241 K N -0.701 119.786 120.400 0.145 0.000 2.057 241 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 241 K C 2.328 178.983 176.600 0.092 0.000 1.050 241 K CA 1.618 57.993 56.287 0.147 0.000 0.935 241 K CB -0.206 32.354 32.500 0.101 0.000 0.715 241 K HN 0.602 nan 8.250 nan 0.000 0.439 242 Q N -0.276 119.578 119.800 0.089 0.000 2.124 242 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 242 Q C 1.384 177.293 176.000 -0.152 0.000 0.977 242 Q CA 1.137 56.929 55.803 -0.017 0.000 0.850 242 Q CB 0.070 28.816 28.738 0.014 0.000 0.901 242 Q HN 0.445 nan 8.270 nan 0.000 0.429 243 H N -1.628 117.480 119.070 0.065 0.000 2.529 243 H HA 0.195 4.749 4.556 -0.002 0.000 0.277 243 H C 0.694 175.837 175.328 -0.307 0.000 1.004 243 H CA 0.615 56.632 56.048 -0.053 0.000 1.167 243 H CB 0.914 30.748 29.762 0.120 0.000 1.445 243 H HN 0.427 nan 8.280 nan 0.000 0.554 244 G N 1.286 110.028 108.800 -0.097 0.000 2.198 244 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.257 244 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.257 244 G C -0.359 174.415 174.900 -0.210 0.000 1.042 244 G CA -0.128 44.879 45.100 -0.154 0.000 0.791 244 G HN 0.160 nan 8.290 nan 0.000 0.502 245 F N 0.224 120.249 119.950 0.126 0.000 2.397 245 F HA 0.556 5.081 4.527 -0.002 0.000 0.331 245 F C 0.761 176.573 175.800 0.020 0.000 1.090 245 F CA -1.380 56.671 58.000 0.084 0.000 1.065 245 F CB 1.000 40.112 39.000 0.188 0.000 1.184 245 F HN 0.062 nan 8.300 nan 0.000 0.499 246 N N 1.824 120.508 118.700 -0.027 0.000 2.408 246 N HA 0.442 5.181 4.740 -0.002 0.000 0.260 246 N C -1.086 174.216 175.510 -0.347 0.000 1.242 246 N CA -0.022 52.804 53.050 -0.373 0.000 0.959 246 N CB 0.700 38.715 38.487 -0.785 0.000 1.201 246 N HN 0.458 nan 8.380 nan 0.000 0.511 247 F N -2.043 117.721 119.950 -0.311 0.000 2.703 247 F HA 0.467 4.993 4.527 -0.002 0.000 0.308 247 F C -1.432 174.453 175.800 0.142 0.000 1.126 247 F CA -1.215 56.763 58.000 -0.037 0.000 0.959 247 F CB 0.403 39.369 39.000 -0.056 0.000 1.297 247 F HN 0.017 nan 8.300 nan 0.000 0.441 248 V N 1.733 121.894 119.914 0.411 0.000 2.432 248 V HA 0.285 4.404 4.120 -0.002 0.000 0.275 248 V C -0.047 176.167 176.094 0.200 0.000 1.043 248 V CA -0.490 61.938 62.300 0.214 0.000 0.925 248 V CB 1.214 33.093 31.823 0.093 0.000 0.985 248 V HN 0.863 nan 8.190 nan 0.000 0.466 249 E N 4.769 125.070 120.200 0.169 0.000 2.259 249 E HA 0.389 4.738 4.350 -0.002 0.000 0.281 249 E C -0.856 175.739 176.600 -0.007 0.000 1.037 249 E CA -0.435 56.047 56.400 0.136 0.000 0.854 249 E CB 0.710 30.495 29.700 0.141 0.000 1.051 249 E HN 0.574 nan 8.360 nan 0.000 0.409 250 L N 5.579 126.743 121.223 -0.099 0.000 2.399 250 L HA 0.433 4.772 4.340 -0.002 0.000 0.265 250 L C -1.976 174.821 176.870 -0.122 0.000 1.089 250 L CA -2.467 52.271 54.840 -0.171 0.000 0.802 250 L CB 0.644 42.529 42.059 -0.290 0.000 1.180 250 L HN 0.514 nan 8.230 nan 0.000 0.454 251 P HA -0.093 nan 4.420 nan 0.000 0.265 251 P C 0.680 177.784 177.300 -0.328 0.000 1.187 251 P CA 0.091 62.988 63.100 -0.339 0.000 0.766 251 P CB 0.686 31.881 31.700 -0.841 0.000 0.820 252 V N 2.834 122.543 119.914 -0.341 0.000 2.720 252 V HA -0.243 3.876 4.120 -0.002 0.000 0.256 252 V C 1.541 177.384 176.094 -0.420 0.000 1.082 252 V CA 2.028 64.115 62.300 -0.356 0.000 1.101 252 V CB -0.909 30.636 31.823 -0.463 0.000 0.693 252 V HN 0.506 nan 8.190 nan 0.000 0.479 253 E N 0.219 120.102 120.200 -0.528 0.000 2.409 253 E HA -0.059 4.290 4.350 -0.002 0.000 0.198 253 E C 1.646 178.242 176.600 -0.005 0.000 1.024 253 E CA 1.589 57.803 56.400 -0.310 0.000 0.861 253 E CB -0.065 29.454 29.700 -0.302 0.000 0.788 253 E HN 0.925 nan 8.360 nan 0.000 0.521 254 I N -3.093 117.431 120.570 -0.076 0.000 4.439 254 I HA 0.184 4.353 4.170 -0.002 0.000 0.331 254 I C 0.648 176.708 176.117 -0.095 0.000 1.345 254 I CA -0.081 61.212 61.300 -0.012 0.000 1.193 254 I CB 0.580 38.567 38.000 -0.022 0.000 1.221 254 I HN -0.162 nan 8.210 nan 0.000 0.429 255 D N 2.189 122.513 120.400 -0.126 0.000 2.328 255 D HA 0.028 4.667 4.640 -0.002 0.000 0.221 255 D C 1.190 177.327 176.300 -0.272 0.000 1.072 255 D CA -0.102 53.794 54.000 -0.175 0.000 0.850 255 D CB -0.197 40.524 40.800 -0.131 0.000 0.922 255 D HN 0.496 nan 8.370 nan 0.000 0.516 256 L N 0.135 120.973 121.223 -0.642 0.000 4.179 256 L HA -0.303 4.036 4.340 -0.002 0.000 0.418 256 L C 1.437 178.089 176.870 -0.363 0.000 1.168 256 L CA 0.706 54.929 54.840 -1.028 0.000 0.972 256 L CB -2.565 39.169 42.059 -0.541 0.000 2.005 256 L HN 0.297 nan 8.230 nan 0.000 0.935 257 S N -3.217 112.436 115.700 -0.078 0.000 2.470 257 S HA 0.099 4.568 4.470 -0.002 0.000 0.222 257 S C 0.821 175.531 174.600 0.183 0.000 1.024 257 S CA 0.521 58.758 58.200 0.062 0.000 0.931 257 S CB 0.726 63.947 63.200 0.034 0.000 0.791 257 S HN 0.395 nan 8.310 nan 0.000 0.513 258 S N 2.002 117.917 115.700 0.358 0.000 2.454 258 S HA 0.559 5.028 4.470 -0.002 0.000 0.306 258 S C -2.269 172.538 174.600 0.346 0.000 1.100 258 S CA -1.786 56.612 58.200 0.330 0.000 1.087 258 S CB 1.419 64.832 63.200 0.356 0.000 1.019 258 S HN -0.010 nan 8.310 nan 0.000 0.480 259 P HA -0.037 nan 4.420 nan 0.000 0.219 259 P C 0.173 177.509 177.300 0.060 0.000 1.146 259 P CA 1.097 64.282 63.100 0.142 0.000 0.808 259 P CB 0.000 31.754 31.700 0.089 0.000 0.779 260 D N -2.639 117.786 120.400 0.042 0.000 2.350 260 D HA -0.116 4.523 4.640 -0.002 0.000 0.216 260 D C 0.536 176.592 176.300 -0.406 0.000 0.968 260 D CA 0.911 54.826 54.000 -0.143 0.000 0.894 260 D CB -0.455 40.258 40.800 -0.145 0.000 0.909 260 D HN 0.330 nan 8.370 nan 0.000 0.520 261 Y N -0.556 119.597 120.300 -0.245 0.000 2.636 261 Y HA 0.441 4.990 4.550 -0.002 0.000 0.260 261 Y C 1.835 177.248 175.900 -0.811 0.000 1.177 261 Y CA -0.536 57.240 58.100 -0.540 0.000 1.209 261 Y CB 0.266 38.304 38.460 -0.702 0.000 1.166 261 Y HN -0.082 nan 8.280 nan 0.000 0.531 262 A N 0.387 123.038 122.820 -0.282 0.000 1.948 262 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 262 A C 2.027 179.562 177.584 -0.081 0.000 1.177 262 A CA 2.078 54.068 52.037 -0.078 0.000 0.636 262 A CB -0.295 18.730 19.000 0.042 0.000 0.815 262 A HN 0.533 nan 8.150 nan 0.000 0.449 263 E N -0.442 119.688 120.200 -0.118 0.000 2.153 263 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 263 E C 1.871 178.442 176.600 -0.048 0.000 0.988 263 E CA 1.022 57.382 56.400 -0.068 0.000 0.811 263 E CB -0.225 29.427 29.700 -0.081 0.000 0.746 263 E HN 0.665 nan 8.360 nan 0.000 0.466 264 L N -0.306 120.855 121.223 -0.103 0.000 2.127 264 L HA -0.097 4.242 4.340 -0.002 0.000 0.203 264 L C 2.209 179.133 176.870 0.090 0.000 1.080 264 L CA 0.626 55.457 54.840 -0.015 0.000 0.768 264 L CB -0.378 41.682 42.059 0.000 0.000 0.924 264 L HN 0.145 nan 8.230 nan 0.000 0.444 265 Y N 0.521 120.873 120.300 0.087 0.000 2.274 265 Y HA -0.195 4.354 4.550 -0.001 0.000 0.290 265 Y C 3.023 178.955 175.900 0.052 0.000 1.145 265 Y CA 0.840 58.978 58.100 0.064 0.000 1.203 265 Y CB -1.362 37.144 38.460 0.077 0.000 0.984 265 Y HN 0.277 nan 8.280 nan 0.000 0.533 266 S N -0.496 115.315 115.700 0.186 0.000 2.547 266 S HA -0.088 4.381 4.470 -0.002 0.000 0.235 266 S C 1.595 176.244 174.600 0.082 0.000 0.980 266 S CA 0.421 58.690 58.200 0.114 0.000 0.941 266 S CB -0.210 63.035 63.200 0.074 0.000 0.763 266 S HN 0.219 nan 8.310 nan 0.000 0.532 267 K N 1.484 121.941 120.400 0.094 0.000 2.504 267 K HA 0.136 4.455 4.320 -0.002 0.000 0.195 267 K C 0.796 177.464 176.600 0.112 0.000 1.036 267 K CA 0.420 56.758 56.287 0.084 0.000 0.984 267 K CB -0.197 32.377 32.500 0.123 0.000 0.788 267 K HN 0.633 nan 8.250 nan 0.000 0.488 268 V N -1.780 118.196 119.914 0.103 0.000 2.680 268 V HA 0.617 4.735 4.120 -0.002 0.000 0.309 268 V C -0.633 175.543 176.094 0.137 0.000 1.052 268 V CA -1.185 61.182 62.300 0.112 0.000 0.908 268 V CB 2.364 34.175 31.823 -0.021 0.000 1.001 268 V HN -0.010 nan 8.190 nan 0.000 0.431 269 K N 2.503 123.028 120.400 0.208 0.000 2.502 269 K HA 0.828 5.147 4.320 -0.002 0.000 0.257 269 K C -2.142 174.500 176.600 0.069 0.000 0.938 269 K CA -0.655 55.688 56.287 0.092 0.000 0.819 269 K CB 2.748 35.267 32.500 0.032 0.000 1.333 269 K HN 0.709 nan 8.250 nan 0.000 0.434 270 V N 3.309 123.179 119.914 -0.074 0.000 2.588 270 V HA 0.385 4.504 4.120 -0.002 0.000 0.304 270 V C -0.799 175.182 176.094 -0.188 0.000 1.042 270 V CA -0.942 61.258 62.300 -0.166 0.000 0.877 270 V CB 1.834 33.551 31.823 -0.176 0.000 0.996 270 V HN 0.548 nan 8.190 nan 0.000 0.425 271 V N 6.100 125.920 119.914 -0.158 0.000 2.350 271 V HA 0.399 4.518 4.120 -0.002 0.000 0.276 271 V C 0.254 176.280 176.094 -0.113 0.000 1.028 271 V CA -0.425 61.798 62.300 -0.127 0.000 0.860 271 V CB 1.142 32.908 31.823 -0.095 0.000 0.990 271 V HN 0.623 nan 8.190 nan 0.000 0.453 272 L N 3.401 124.557 121.223 -0.112 0.000 2.472 272 L HA 0.302 4.641 4.340 -0.002 0.000 0.260 272 L C 1.915 178.759 176.870 -0.044 0.000 1.209 272 L CA -0.008 54.791 54.840 -0.068 0.000 0.817 272 L CB 0.368 42.390 42.059 -0.061 0.000 1.106 272 L HN 0.715 nan 8.230 nan 0.000 0.479 273 A N 1.613 124.421 122.820 -0.021 0.000 2.019 273 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 273 A C 1.627 179.201 177.584 -0.016 0.000 1.164 273 A CA 1.705 53.733 52.037 -0.016 0.000 0.644 273 A CB -0.783 18.214 19.000 -0.004 0.000 0.805 273 A HN 0.938 nan 8.150 nan 0.000 0.449 274 N N -0.921 117.769 118.700 -0.016 0.000 2.515 274 N HA 0.209 4.948 4.740 -0.002 0.000 0.191 274 N C 1.033 176.531 175.510 -0.020 0.000 1.182 274 N CA 1.236 54.277 53.050 -0.014 0.000 0.879 274 N CB -0.464 38.016 38.487 -0.011 0.000 0.984 274 N HN 0.770 nan 8.380 nan 0.000 0.453 275 G N -0.660 108.122 108.800 -0.030 0.000 2.199 275 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 275 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 275 G C -0.223 174.649 174.900 -0.047 0.000 0.982 275 G CA 0.139 45.219 45.100 -0.034 0.000 0.632 275 G HN 0.367 nan 8.290 nan 0.000 0.529 276 K N 1.514 121.880 120.400 -0.056 0.000 2.298 276 K HA 0.432 4.751 4.320 -0.002 0.000 0.280 276 K C 0.339 176.873 176.600 -0.110 0.000 1.032 276 K CA -0.098 56.144 56.287 -0.075 0.000 0.958 276 K CB 1.021 33.475 32.500 -0.078 0.000 0.978 276 K HN 0.570 nan 8.250 nan 0.000 0.472 277 E N 1.420 121.554 120.200 -0.111 0.000 2.174 277 E HA 0.245 4.594 4.350 -0.002 0.000 0.282 277 E C -0.400 176.094 176.600 -0.176 0.000 0.992 277 E CA -0.830 55.491 56.400 -0.132 0.000 0.803 277 E CB 1.461 31.107 29.700 -0.090 0.000 1.090 277 E HN 0.318 nan 8.360 nan 0.000 0.396 278 V N 0.409 120.168 119.914 -0.258 0.000 2.495 278 V HA 0.571 4.690 4.120 -0.002 0.000 0.298 278 V C -0.113 175.859 176.094 -0.204 0.000 1.031 278 V CA -0.683 61.428 62.300 -0.315 0.000 0.871 278 V CB 1.723 33.129 31.823 -0.694 0.000 0.988 278 V HN 0.506 nan 8.190 nan 0.000 0.432 279 T N 3.463 117.952 114.554 -0.110 0.000 2.895 279 T HA 0.640 4.989 4.350 -0.002 0.000 0.283 279 T C 0.644 175.361 174.700 0.028 0.000 1.014 279 T CA 0.195 62.280 62.100 -0.024 0.000 1.037 279 T CB 1.548 70.415 68.868 -0.001 0.000 1.006 279 T HN 1.312 nan 8.240 nan 0.000 0.468 280 G N 2.397 111.243 108.800 0.076 0.000 2.272 280 G HA2 0.395 4.354 3.960 -0.002 0.000 0.247 280 G HA3 0.395 4.354 3.960 -0.002 0.000 0.247 280 G C -0.491 174.509 174.900 0.167 0.000 1.272 280 G CA 0.059 45.226 45.100 0.111 0.000 0.921 280 G HN 0.586 nan 8.290 nan 0.000 0.495 281 K N 2.708 123.195 120.400 0.145 0.000 2.536 281 K HA 0.344 4.663 4.320 -0.002 0.000 0.269 281 K C -2.821 173.891 176.600 0.187 0.000 0.965 281 K CA -1.813 54.608 56.287 0.223 0.000 0.860 281 K CB 2.704 35.308 32.500 0.173 0.000 1.423 281 K HN 0.176 nan 8.250 nan 0.000 0.438 282 P HA 0.065 nan 4.420 nan 0.000 0.265 282 P C -0.602 176.793 177.300 0.160 0.000 1.193 282 P CA 0.087 63.331 63.100 0.241 0.000 0.765 282 P CB 0.289 32.165 31.700 0.293 0.000 0.823 283 I N 3.121 123.751 120.570 0.100 0.000 2.581 283 I HA 0.045 4.214 4.170 -0.002 0.000 0.285 283 I C -0.001 176.215 176.117 0.164 0.000 1.129 283 I CA 0.514 61.891 61.300 0.127 0.000 1.397 283 I CB 0.079 38.157 38.000 0.131 0.000 1.399 283 I HN 0.003 nan 8.210 nan 0.000 0.537 284 V N 7.652 127.693 119.914 0.211 0.000 2.569 284 V HA 0.297 4.416 4.120 -0.002 0.000 0.301 284 V C -0.564 175.672 176.094 0.237 0.000 1.044 284 V CA -0.733 61.683 62.300 0.194 0.000 0.874 284 V CB 1.585 33.476 31.823 0.112 0.000 1.002 284 V HN 0.397 nan 8.190 nan 0.000 0.424 285 Y N 2.243 122.430 120.300 -0.189 0.000 2.309 285 Y HA 0.623 5.172 4.550 -0.002 0.000 0.327 285 Y C 1.061 176.916 175.900 -0.074 0.000 1.172 285 Y CA -0.034 57.920 58.100 -0.244 0.000 1.280 285 Y CB 1.702 39.726 38.460 -0.726 0.000 1.234 285 Y HN 0.720 nan 8.280 nan 0.000 0.512 286 G N 2.849 111.856 108.800 0.344 0.000 2.498 286 G HA2 0.681 4.640 3.960 -0.002 0.000 0.312 286 G HA3 0.681 4.640 3.960 -0.002 0.000 0.312 286 G C -1.940 173.296 174.900 0.561 0.000 1.230 286 G CA -0.706 44.676 45.100 0.471 0.000 0.968 286 G HN 0.638 nan 8.290 nan 0.000 0.481 287 I N -0.112 120.722 120.570 0.439 0.000 2.722 287 I HA 0.748 4.917 4.170 -0.002 0.000 0.295 287 I C -0.707 175.486 176.117 0.128 0.000 1.161 287 I CA -0.422 61.016 61.300 0.231 0.000 1.032 287 I CB 2.562 40.564 38.000 0.003 0.000 1.244 287 I HN 0.691 nan 8.210 nan 0.000 0.421 288 T N 6.334 120.848 114.554 -0.067 0.000 2.816 288 T HA 0.598 4.947 4.350 -0.002 0.000 0.299 288 T C -1.503 172.963 174.700 -0.390 0.000 1.230 288 T CA -0.475 61.329 62.100 -0.492 0.000 1.007 288 T CB 1.381 69.919 68.868 -0.550 0.000 1.289 288 T HN 0.381 nan 8.240 nan 0.000 0.508 289 I N 3.602 123.815 120.570 -0.595 0.000 2.354 289 I HA 0.353 4.522 4.170 -0.002 0.000 0.286 289 I C -2.264 173.699 176.117 -0.257 0.000 1.007 289 I CA -2.374 58.791 61.300 -0.225 0.000 1.167 289 I CB 2.056 40.085 38.000 0.048 0.000 1.320 289 I HN 0.445 nan 8.210 nan 0.000 0.458 290 P HA 0.046 nan 4.420 nan 0.000 0.267 290 P C 0.269 177.549 177.300 -0.034 0.000 1.200 290 P CA -0.096 62.956 63.100 -0.080 0.000 0.772 290 P CB 0.654 32.328 31.700 -0.043 0.000 0.855 291 K N 1.732 122.135 120.400 0.004 0.000 2.211 291 K HA -0.166 4.153 4.320 -0.002 0.000 0.204 291 K C 1.097 177.710 176.600 0.023 0.000 1.047 291 K CA 1.797 58.089 56.287 0.007 0.000 0.935 291 K CB -0.450 32.040 32.500 -0.017 0.000 0.728 291 K HN 0.635 nan 8.250 nan 0.000 0.452 292 N N 0.174 118.908 118.700 0.056 0.000 2.276 292 N HA 0.152 4.891 4.740 -0.002 0.000 0.212 292 N C -0.274 175.248 175.510 0.020 0.000 1.127 292 N CA -0.462 52.619 53.050 0.051 0.000 0.834 292 N CB 0.482 39.031 38.487 0.103 0.000 1.014 292 N HN -0.063 nan 8.380 nan 0.000 0.491 293 A N 1.206 124.022 122.820 -0.007 0.000 2.546 293 A HA -0.016 4.303 4.320 -0.002 0.000 0.243 293 A C 0.932 178.502 177.584 -0.024 0.000 1.063 293 A CA -0.104 51.908 52.037 -0.041 0.000 0.757 293 A CB 0.189 19.157 19.000 -0.053 0.000 0.991 293 A HN 0.508 nan 8.150 nan 0.000 0.503 294 E N 1.420 121.599 120.200 -0.036 0.000 2.216 294 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 294 E C -0.002 176.590 176.600 -0.013 0.000 0.988 294 E CA 0.589 56.979 56.400 -0.017 0.000 0.834 294 E CB 0.143 29.832 29.700 -0.018 0.000 0.772 294 E HN 0.646 nan 8.360 nan 0.000 0.479 295 N N 0.748 119.432 118.700 -0.027 0.000 2.813 295 N HA 0.110 4.849 4.740 -0.002 0.000 0.282 295 N C 0.169 175.673 175.510 -0.010 0.000 1.748 295 N CA -0.030 53.011 53.050 -0.014 0.000 0.860 295 N CB 0.835 39.309 38.487 -0.022 0.000 1.204 295 N HN 0.037 nan 8.380 nan 0.000 0.490 296 R N 0.717 121.222 120.500 0.008 0.000 2.091 296 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 296 R C 0.857 177.185 176.300 0.046 0.000 1.136 296 R CA 1.826 57.944 56.100 0.030 0.000 0.959 296 R CB 0.425 30.753 30.300 0.047 0.000 0.856 296 R HN 0.159 nan 8.270 nan 0.000 0.437 297 E N 0.611 120.838 120.200 0.045 0.000 2.058 297 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 297 E C 1.948 178.589 176.600 0.069 0.000 0.997 297 E CA 1.339 57.773 56.400 0.057 0.000 0.801 297 E CB -0.277 29.455 29.700 0.054 0.000 0.746 297 E HN 0.343 nan 8.360 nan 0.000 0.450 298 L N 0.080 121.337 121.223 0.057 0.000 2.093 298 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 298 L C 2.321 179.224 176.870 0.053 0.000 1.085 298 L CA 0.965 55.852 54.840 0.078 0.000 0.755 298 L CB -0.439 41.655 42.059 0.059 0.000 0.904 298 L HN 0.158 nan 8.230 nan 0.000 0.435 299 A N -0.404 122.415 122.820 -0.001 0.000 1.933 299 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 299 A C 2.331 179.959 177.584 0.073 0.000 1.175 299 A CA 1.647 53.671 52.037 -0.022 0.000 0.628 299 A CB -0.759 18.220 19.000 -0.035 0.000 0.814 299 A HN 0.189 nan 8.150 nan 0.000 0.444 300 V N 0.391 120.361 119.914 0.094 0.000 2.343 300 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 300 V C 2.561 178.715 176.094 0.100 0.000 1.051 300 V CA 2.161 64.522 62.300 0.102 0.000 1.036 300 V CB -0.686 31.185 31.823 0.080 0.000 0.654 300 V HN 0.524 nan 8.190 nan 0.000 0.451 301 E N -0.586 119.704 120.200 0.149 0.000 2.110 301 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 301 E C 1.973 178.734 176.600 0.269 0.000 0.988 301 E CA 1.347 57.894 56.400 0.243 0.000 0.804 301 E CB -0.415 29.499 29.700 0.358 0.000 0.745 301 E HN 0.652 nan 8.360 nan 0.000 0.458 302 F N 1.164 121.073 119.950 -0.069 0.000 2.146 302 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 302 F C 2.247 177.883 175.800 -0.273 0.000 1.096 302 F CA 0.914 58.680 58.000 -0.390 0.000 1.275 302 F CB -0.080 38.466 39.000 -0.757 0.000 1.008 302 F HN -0.205 nan 8.300 nan 0.000 0.480 303 V N 0.690 120.574 119.914 -0.050 0.000 2.407 303 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 303 V C 2.309 178.281 176.094 -0.203 0.000 1.055 303 V CA 2.099 64.317 62.300 -0.136 0.000 1.049 303 V CB -0.696 31.162 31.823 0.058 0.000 0.662 303 V HN 0.277 nan 8.190 nan 0.000 0.455 304 K N -0.308 120.030 120.400 -0.104 0.000 2.063 304 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 304 K C 2.118 178.633 176.600 -0.143 0.000 1.048 304 K CA 1.628 57.863 56.287 -0.086 0.000 0.928 304 K CB -0.424 32.069 32.500 -0.013 0.000 0.713 304 K HN 0.328 nan 8.250 nan 0.000 0.442 305 L N 1.006 122.112 121.223 -0.195 0.000 2.017 305 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 305 L C 1.999 178.623 176.870 -0.410 0.000 1.073 305 L CA 1.528 56.226 54.840 -0.237 0.000 0.745 305 L CB -0.407 41.515 42.059 -0.228 0.000 0.894 305 L HN -0.108 nan 8.230 nan 0.000 0.432 306 V N 0.837 120.304 119.914 -0.745 0.000 2.392 306 V HA -0.266 3.853 4.120 -0.002 0.000 0.249 306 V C 2.256 178.110 176.094 -0.400 0.000 1.059 306 V CA 2.158 63.896 62.300 -0.937 0.000 1.051 306 V CB -0.751 30.330 31.823 -1.237 0.000 0.658 306 V HN 0.696 nan 8.190 nan 0.000 0.455 307 I N -1.182 119.234 120.570 -0.257 0.000 3.875 307 I HA 0.252 4.421 4.170 -0.002 0.000 0.329 307 I C 1.072 177.162 176.117 -0.044 0.000 1.295 307 I CA -0.092 61.159 61.300 -0.082 0.000 1.129 307 I CB -0.157 37.817 38.000 -0.044 0.000 1.008 307 I HN 0.309 nan 8.210 nan 0.000 0.413 308 S N 0.506 116.168 115.700 -0.064 0.000 2.655 308 S HA 0.270 4.739 4.470 -0.002 0.000 0.265 308 S C 0.863 175.464 174.600 0.001 0.000 1.240 308 S CA -0.417 57.766 58.200 -0.029 0.000 0.986 308 S CB 1.338 64.518 63.200 -0.033 0.000 0.985 308 S HN 0.384 nan 8.310 nan 0.000 0.562 309 E N 0.399 120.603 120.200 0.007 0.000 2.118 309 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 309 E C 1.926 178.544 176.600 0.030 0.000 0.992 309 E CA 1.379 57.789 56.400 0.018 0.000 0.804 309 E CB -0.173 29.534 29.700 0.012 0.000 0.741 309 E HN 0.879 nan 8.360 nan 0.000 0.458 310 E N 0.479 120.696 120.200 0.029 0.000 2.077 310 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 310 E C 2.179 178.833 176.600 0.090 0.000 0.989 310 E CA 1.301 57.729 56.400 0.047 0.000 0.800 310 E CB -0.179 29.546 29.700 0.041 0.000 0.746 310 E HN 0.258 nan 8.360 nan 0.000 0.452 311 G N 0.120 108.974 108.800 0.090 0.000 2.421 311 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.217 311 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.217 311 G C 1.418 176.454 174.900 0.227 0.000 1.143 311 G CA 0.615 45.843 45.100 0.214 0.000 0.784 311 G HN 0.275 nan 8.290 nan 0.000 0.541 312 Q N -0.076 119.796 119.800 0.121 0.000 2.084 312 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 312 Q C 2.498 178.543 176.000 0.076 0.000 0.978 312 Q CA 1.196 57.059 55.803 0.101 0.000 0.844 312 Q CB -0.022 28.753 28.738 0.061 0.000 0.898 312 Q HN 0.320 nan 8.270 nan 0.000 0.426 313 E N 0.635 120.872 120.200 0.062 0.000 2.106 313 E HA -0.122 4.226 4.350 -0.002 0.000 0.192 313 E C 1.991 178.606 176.600 0.025 0.000 0.984 313 E CA 0.762 57.184 56.400 0.036 0.000 0.806 313 E CB -0.151 29.566 29.700 0.029 0.000 0.750 313 E HN 0.415 nan 8.360 nan 0.000 0.458 314 I N 0.807 121.403 120.570 0.044 0.000 2.163 314 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 314 I C 2.401 178.477 176.117 -0.069 0.000 1.085 314 I CA 0.970 62.253 61.300 -0.027 0.000 1.347 314 I CB -0.220 37.751 38.000 -0.048 0.000 1.044 314 I HN 0.060 nan 8.210 nan 0.000 0.408 315 L N -0.065 121.158 121.223 0.001 0.000 2.017 315 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 315 L C 2.766 179.614 176.870 -0.038 0.000 1.073 315 L CA 1.383 56.211 54.840 -0.020 0.000 0.745 315 L CB -0.577 41.520 42.059 0.063 0.000 0.894 315 L HN 0.173 nan 8.230 nan 0.000 0.432 316 R N 0.097 120.589 120.500 -0.013 0.000 2.091 316 R HA -0.172 4.167 4.340 -0.002 0.000 0.238 316 R C 2.149 178.436 176.300 -0.022 0.000 1.136 316 R CA 1.468 57.558 56.100 -0.017 0.000 0.959 316 R CB -0.062 30.237 30.300 -0.002 0.000 0.856 316 R HN 0.347 nan 8.270 nan 0.000 0.437 317 E N 0.338 120.523 120.200 -0.024 0.000 2.265 317 E HA -0.168 4.180 4.350 -0.002 0.000 0.196 317 E C 1.521 178.098 176.600 -0.039 0.000 0.996 317 E CA 0.817 57.200 56.400 -0.027 0.000 0.832 317 E CB 0.054 29.736 29.700 -0.029 0.000 0.756 317 E HN 0.440 nan 8.360 nan 0.000 0.491 318 L N -0.094 121.096 121.223 -0.055 0.000 2.653 318 L HA 0.196 4.535 4.340 -0.002 0.000 0.231 318 L C 1.014 177.858 176.870 -0.044 0.000 1.153 318 L CA 0.147 54.951 54.840 -0.060 0.000 0.933 318 L CB 0.132 42.134 42.059 -0.095 0.000 1.175 318 L HN 0.154 nan 8.230 nan 0.000 0.473 319 G N 0.475 109.255 108.800 -0.034 0.000 2.147 319 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.244 319 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.244 319 G C 0.050 174.920 174.900 -0.050 0.000 1.005 319 G CA 0.171 45.256 45.100 -0.025 0.000 0.713 319 G HN 0.449 nan 8.290 nan 0.000 0.515 320 Q N 0.054 119.808 119.800 -0.076 0.000 2.330 320 Q HA 0.472 4.811 4.340 -0.002 0.000 0.269 320 Q C -0.600 175.333 176.000 -0.112 0.000 1.022 320 Q CA -0.840 54.886 55.803 -0.128 0.000 0.796 320 Q CB 0.973 29.591 28.738 -0.200 0.000 1.271 320 Q HN 0.167 nan 8.270 nan 0.000 0.450 321 E N 5.436 125.568 120.200 -0.113 0.000 2.299 321 E HA 0.192 4.541 4.350 -0.002 0.000 0.272 321 E C -2.274 174.266 176.600 -0.101 0.000 1.043 321 E CA -1.615 54.737 56.400 -0.080 0.000 0.895 321 E CB 0.829 30.495 29.700 -0.056 0.000 1.011 321 E HN 0.479 nan 8.360 nan 0.000 0.432 322 P HA 0.129 nan 4.420 nan 0.000 0.276 322 P C -0.348 176.936 177.300 -0.027 0.000 1.244 322 P CA -0.704 62.382 63.100 -0.024 0.000 0.801 322 P CB 0.898 32.623 31.700 0.041 0.000 1.006 323 L N 2.698 123.911 121.223 -0.018 0.000 2.261 323 L HA 0.309 4.648 4.340 -0.002 0.000 0.289 323 L C -0.857 176.025 176.870 0.021 0.000 1.059 323 L CA -0.228 54.606 54.840 -0.010 0.000 0.816 323 L CB 0.414 42.459 42.059 -0.024 0.000 1.191 323 L HN 0.042 nan 8.230 nan 0.000 0.431 324 V N 6.788 126.710 119.914 0.014 0.000 2.443 324 V HA 0.524 4.643 4.120 -0.002 0.000 0.293 324 V C -1.785 174.316 176.094 0.012 0.000 1.021 324 V CA -1.042 61.269 62.300 0.018 0.000 0.848 324 V CB 1.413 33.246 31.823 0.017 0.000 0.998 324 V HN 0.775 nan 8.190 nan 0.000 0.424 325 P HA 0.471 nan 4.420 nan 0.000 0.276 325 P C -2.821 174.490 177.300 0.020 0.000 1.252 325 P CA -1.628 61.480 63.100 0.014 0.000 0.802 325 P CB 0.775 32.479 31.700 0.007 0.000 1.035 326 P HA 0.218 nan 4.420 nan 0.000 0.272 326 P C -0.321 176.996 177.300 0.030 0.000 1.230 326 P CA -0.011 63.120 63.100 0.052 0.000 0.788 326 P CB 1.174 32.917 31.700 0.072 0.000 0.949 327 R N 0.353 120.872 120.500 0.031 0.000 2.888 327 R HA 0.822 5.161 4.340 -0.002 0.000 0.266 327 R C -0.748 175.575 176.300 0.038 0.000 1.020 327 R CA -0.940 55.167 56.100 0.013 0.000 0.963 327 R CB 2.315 32.603 30.300 -0.019 0.000 1.197 327 R HN 0.552 nan 8.270 nan 0.000 0.481 328 A N 0.479 123.322 122.820 0.038 0.000 2.454 328 A HA 0.280 4.599 4.320 -0.002 0.000 0.302 328 A C -0.306 177.337 177.584 0.099 0.000 1.079 328 A CA -0.728 51.362 52.037 0.089 0.000 0.731 328 A CB 1.303 20.329 19.000 0.043 0.000 1.299 328 A HN 0.860 nan 8.150 nan 0.000 0.413 329 D N 0.093 120.600 120.400 0.177 0.000 2.355 329 D HA 0.132 4.771 4.640 -0.002 0.000 0.218 329 D C 0.442 176.840 176.300 0.163 0.000 1.004 329 D CA 1.178 55.291 54.000 0.188 0.000 0.880 329 D CB 0.350 41.328 40.800 0.296 0.000 0.911 329 D HN 0.470 nan 8.370 nan 0.000 0.528 330 T N -1.497 113.139 114.554 0.137 0.000 2.733 330 T HA 0.538 4.887 4.350 -0.002 0.000 0.312 330 T C -1.588 173.129 174.700 0.028 0.000 1.590 330 T CA -0.262 61.891 62.100 0.088 0.000 1.005 330 T CB 0.964 69.895 68.868 0.106 0.000 1.528 330 T HN 0.140 nan 8.240 nan 0.000 0.496 331 A N 1.176 123.992 122.820 -0.008 0.000 2.531 331 A HA 0.528 4.846 4.320 -0.002 0.000 0.236 331 A C 0.008 177.502 177.584 -0.149 0.000 1.062 331 A CA -0.008 51.990 52.037 -0.063 0.000 0.760 331 A CB -0.089 18.881 19.000 -0.050 0.000 0.995 331 A HN 0.902 nan 8.150 nan 0.000 0.501 332 V N 5.517 125.284 119.914 -0.245 0.000 2.384 332 V HA 0.154 4.273 4.120 -0.002 0.000 0.257 332 V C -1.800 174.099 176.094 -0.325 0.000 0.969 332 V CA -0.626 61.390 62.300 -0.473 0.000 0.910 332 V CB 0.874 32.230 31.823 -0.779 0.000 1.150 332 V HN 0.784 nan 8.190 nan 0.000 0.481 333 P HA -0.239 nan 4.420 nan 0.000 0.219 333 P C 1.770 178.990 177.300 -0.133 0.000 1.158 333 P CA 2.167 65.184 63.100 -0.137 0.000 0.895 333 P CB 0.101 31.745 31.700 -0.093 0.000 0.792 334 S N -1.872 113.736 115.700 -0.152 0.000 2.537 334 S HA -0.046 4.423 4.470 -0.002 0.000 0.240 334 S C 1.228 175.751 174.600 -0.128 0.000 0.981 334 S CA 0.912 59.044 58.200 -0.113 0.000 0.948 334 S CB -0.847 62.304 63.200 -0.081 0.000 0.759 334 S HN 0.149 nan 8.310 nan 0.000 0.531 335 L N -0.074 121.039 121.223 -0.185 0.000 3.519 335 L HA 0.280 4.619 4.340 -0.002 0.000 0.323 335 L C 1.462 178.248 176.870 -0.140 0.000 1.289 335 L CA -0.344 54.398 54.840 -0.163 0.000 1.039 335 L CB 0.278 42.200 42.059 -0.228 0.000 1.438 335 L HN 0.145 nan 8.230 nan 0.000 0.619 336 K N 1.155 121.480 120.400 -0.126 0.000 2.089 336 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 336 K C 1.850 178.409 176.600 -0.067 0.000 1.048 336 K CA 1.983 58.212 56.287 -0.096 0.000 0.926 336 K CB -0.515 31.939 32.500 -0.077 0.000 0.714 336 K HN 0.215 nan 8.250 nan 0.000 0.448 337 A N 0.833 123.619 122.820 -0.057 0.000 2.119 337 A HA 0.078 4.397 4.320 -0.002 0.000 0.217 337 A C 1.988 179.549 177.584 -0.037 0.000 1.153 337 A CA 1.008 53.021 52.037 -0.040 0.000 0.692 337 A CB -0.350 18.630 19.000 -0.032 0.000 0.799 337 A HN 0.330 nan 8.150 nan 0.000 0.458 338 M N -0.336 119.236 119.600 -0.047 0.000 2.510 338 M HA 0.133 4.611 4.480 -0.002 0.000 0.256 338 M C 0.581 176.861 176.300 -0.033 0.000 1.132 338 M CA 0.646 55.922 55.300 -0.039 0.000 1.105 338 M CB -0.500 32.070 32.600 -0.049 0.000 1.375 338 M HN 0.313 nan 8.290 nan 0.000 0.477 339 V N -1.619 118.269 119.914 -0.043 0.000 2.960 339 V HA 0.555 4.674 4.120 -0.002 0.000 0.315 339 V C -0.605 175.473 176.094 -0.025 0.000 1.087 339 V CA -1.042 61.240 62.300 -0.031 0.000 0.982 339 V CB 2.496 34.293 31.823 -0.043 0.000 1.039 339 V HN 0.260 nan 8.190 nan 0.000 0.437 340 E N 1.850 122.043 120.200 -0.012 0.000 2.146 340 E HA 0.581 4.930 4.350 -0.002 0.000 0.282 340 E C -1.603 174.993 176.600 -0.006 0.000 0.989 340 E CA -0.590 55.804 56.400 -0.009 0.000 0.799 340 E CB 1.862 31.559 29.700 -0.004 0.000 1.088 340 E HN 0.688 nan 8.360 nan 0.000 0.397 341 V N 4.155 124.064 119.914 -0.008 0.000 2.357 341 V HA 0.219 4.338 4.120 -0.002 0.000 0.284 341 V C 0.232 176.329 176.094 0.006 0.000 1.018 341 V CA -0.479 61.821 62.300 0.001 0.000 0.841 341 V CB 1.300 33.117 31.823 -0.009 0.000 0.991 341 V HN 0.707 nan 8.190 nan 0.000 0.437 342 S N 0.000 115.709 115.700 0.015 0.000 2.498 342 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 342 S CA 0.000 58.210 58.200 0.017 0.000 1.107 342 S CB 0.000 63.211 63.200 0.019 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517