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 2oc3_1_A DATA FIRST_RESID 6 DATA SEQUENCE DSAXSFLERL XXXXXXXXAV LAGEFSDIQA CSAAWKADGV CSTVAGSRPE DATA SEQUENCE NVRKNRYKDV LPYDQTRVIL SLLQEEGHSD YINGNFIRGV DGSLAYIATQ DATA SEQUENCE GPLPHTLLDF WRLVWEFGVK VILMACREIE NGRKRCERYW AQEQEPLQTG DATA SEQUENCE LFCITLIKEK WLNEDIMLRT LKVTFQKESR SVYQLQYMSW PDRGVPSSPD DATA SEQUENCE HMLAMVEEAR RLQGSGPEPL CVHCSAGCGR TGVLCTVDYV RQLLLTQMIP DATA SEQUENCE PDFSLFDVVL KMRKQRPAAV QTEEQYRFLY HTVAQMFC 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.255 176.300 -0.074 0.000 2.045 6 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 6 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 7 S N 0.391 116.031 115.700 -0.100 0.000 2.419 7 S HA 0.370 4.839 4.470 -0.001 0.000 0.233 7 S C 1.727 176.255 174.600 -0.120 0.000 1.016 7 S CA 0.993 59.153 58.200 -0.067 0.000 0.974 7 S CB -0.309 62.850 63.200 -0.069 0.000 0.786 7 S HN 1.195 nan 8.310 nan 0.000 0.492 11 F N 3.681 123.719 119.950 0.148 0.000 2.126 11 F HA 0.160 4.687 4.527 -0.001 0.000 0.299 11 F C 1.715 177.658 175.800 0.237 0.000 1.096 11 F CA 2.095 60.249 58.000 0.257 0.000 1.255 11 F CB -0.231 39.040 39.000 0.452 0.000 0.997 11 F HN 0.309 nan 8.300 nan 0.000 0.479 12 L N 0.230 121.614 121.223 0.268 0.000 2.093 12 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 12 L C 2.936 179.817 176.870 0.019 0.000 1.085 12 L CA 1.512 56.429 54.840 0.129 0.000 0.755 12 L CB -1.602 40.591 42.059 0.223 0.000 0.904 12 L HN 0.336 nan 8.230 nan 0.000 0.435 13 E N 0.874 121.099 120.200 0.042 0.000 2.085 13 E HA -0.270 4.079 4.350 -0.001 0.000 0.194 13 E C 2.194 178.780 176.600 -0.024 0.000 0.994 13 E CA 1.662 58.070 56.400 0.014 0.000 0.801 13 E CB -0.639 29.078 29.700 0.029 0.000 0.743 13 E HN 0.488 nan 8.360 nan 0.000 0.453 14 R N -0.663 119.808 120.500 -0.048 0.000 2.081 14 R HA 0.089 4.428 4.340 -0.001 0.000 0.235 14 R C 2.068 178.287 176.300 -0.136 0.000 1.131 14 R CA 1.209 57.259 56.100 -0.084 0.000 0.960 14 R CB -1.198 29.050 30.300 -0.086 0.000 0.856 14 R HN 0.515 nan 8.270 nan 0.000 0.436 25 V N 1.437 121.336 119.914 -0.025 0.000 2.295 25 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 25 V C 2.467 178.557 176.094 -0.007 0.000 1.049 25 V CA 2.328 64.610 62.300 -0.030 0.000 1.024 25 V CB -0.734 31.050 31.823 -0.064 0.000 0.648 25 V HN 0.574 nan 8.190 nan 0.000 0.447 26 L N -0.283 120.923 121.223 -0.027 0.000 2.156 26 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 26 L C 2.718 179.683 176.870 0.158 0.000 1.095 26 L CA 1.255 56.123 54.840 0.046 0.000 0.770 26 L CB -0.803 41.221 42.059 -0.058 0.000 0.914 26 L HN 0.376 nan 8.230 nan 0.000 0.439 27 A N 0.615 123.494 122.820 0.098 0.000 1.877 27 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 27 A C 2.404 180.054 177.584 0.110 0.000 1.186 27 A CA 1.843 53.949 52.037 0.115 0.000 0.620 27 A CB -1.251 17.790 19.000 0.069 0.000 0.822 27 A HN 0.421 nan 8.150 nan 0.000 0.443 28 G N -0.818 108.024 108.800 0.069 0.000 2.418 28 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 28 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 28 G C 1.490 176.429 174.900 0.065 0.000 1.158 28 G CA 1.135 46.264 45.100 0.048 0.000 0.771 28 G HN 0.656 nan 8.290 nan 0.000 0.545 29 E N -0.713 119.552 120.200 0.108 0.000 2.077 29 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 29 E C 2.060 178.730 176.600 0.117 0.000 0.989 29 E CA 0.655 57.164 56.400 0.183 0.000 0.800 29 E CB -0.233 29.657 29.700 0.316 0.000 0.746 29 E HN 0.369 nan 8.360 nan 0.000 0.452 30 F N 0.653 120.497 119.950 -0.175 0.000 2.186 30 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 30 F C 2.540 178.247 175.800 -0.154 0.000 1.090 30 F CA 1.507 59.279 58.000 -0.380 0.000 1.307 30 F CB -0.509 38.297 39.000 -0.324 0.000 1.019 30 F HN -0.029 nan 8.300 nan 0.000 0.489 31 S N -0.241 115.411 115.700 -0.080 0.000 2.382 31 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 31 S C 1.819 176.342 174.600 -0.128 0.000 1.027 31 S CA 1.727 59.856 58.200 -0.119 0.000 0.991 31 S CB -0.486 62.705 63.200 -0.015 0.000 0.823 31 S HN 0.419 nan 8.310 nan 0.000 0.469 32 D N 1.378 121.762 120.400 -0.026 0.000 2.117 32 D HA -0.036 4.604 4.640 -0.001 0.000 0.198 32 D C 2.034 178.367 176.300 0.055 0.000 0.982 32 D CA 0.752 54.798 54.000 0.076 0.000 0.828 32 D CB -0.351 40.559 40.800 0.184 0.000 0.967 32 D HN 0.347 nan 8.370 nan 0.000 0.464 33 I N 1.187 121.695 120.570 -0.103 0.000 2.113 33 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 33 I C 2.322 178.202 176.117 -0.394 0.000 1.064 33 I CA 1.511 62.539 61.300 -0.453 0.000 1.320 33 I CB -0.900 36.667 38.000 -0.721 0.000 1.028 33 I HN 0.156 nan 8.210 nan 0.000 0.406 34 Q N 0.011 119.514 119.800 -0.495 0.000 2.079 34 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 34 Q C 2.393 178.292 176.000 -0.169 0.000 0.974 34 Q CA 1.731 57.314 55.803 -0.367 0.000 0.840 34 Q CB -0.163 28.323 28.738 -0.419 0.000 0.898 34 Q HN 0.572 nan 8.270 nan 0.000 0.430 35 A N 0.110 122.857 122.820 -0.122 0.000 1.898 35 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 35 A C 2.288 179.866 177.584 -0.011 0.000 1.181 35 A CA 1.231 53.241 52.037 -0.046 0.000 0.620 35 A CB -0.846 18.141 19.000 -0.022 0.000 0.819 35 A HN 0.479 nan 8.150 nan 0.000 0.442 36 C N 0.020 119.317 119.300 -0.005 0.000 2.446 36 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 36 C C 3.416 178.434 174.990 0.047 0.000 1.275 36 C CA 1.347 60.384 59.018 0.033 0.000 1.727 36 C CB -1.142 26.629 27.740 0.051 0.000 2.010 36 C HN 0.792 nan 8.230 nan 0.000 0.486 37 S N 1.847 117.540 115.700 -0.012 0.000 2.383 37 S HA -0.052 4.417 4.470 -0.001 0.000 0.227 37 S C 1.979 176.683 174.600 0.173 0.000 1.026 37 S CA 1.309 59.551 58.200 0.069 0.000 0.981 37 S CB -0.554 62.632 63.200 -0.023 0.000 0.818 37 S HN 0.600 nan 8.310 nan 0.000 0.472 38 A N 2.219 125.083 122.820 0.072 0.000 1.902 38 A HA 0.304 4.623 4.320 -0.001 0.000 0.217 38 A C 2.544 180.158 177.584 0.050 0.000 1.181 38 A CA 1.716 53.787 52.037 0.057 0.000 0.623 38 A CB -1.476 17.531 19.000 0.012 0.000 0.818 38 A HN 0.862 nan 8.150 nan 0.000 0.443 39 A N -1.522 121.334 122.820 0.059 0.000 1.933 39 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 39 A C 1.985 179.606 177.584 0.063 0.000 1.175 39 A CA 1.568 53.633 52.037 0.046 0.000 0.628 39 A CB -0.852 18.180 19.000 0.053 0.000 0.814 39 A HN 0.912 nan 8.150 nan 0.000 0.444 40 W N 0.882 122.147 121.300 -0.057 0.000 2.381 40 W HA -0.101 4.558 4.660 -0.001 0.000 0.301 40 W C 1.903 178.363 176.519 -0.099 0.000 1.205 40 W CA 1.824 59.125 57.345 -0.074 0.000 1.285 40 W CB -0.051 29.358 29.460 -0.084 0.000 1.133 40 W HN 0.222 nan 8.180 nan 0.000 0.521 41 K N 0.110 120.376 120.400 -0.224 0.000 2.103 41 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 41 K C 2.261 178.613 176.600 -0.415 0.000 1.048 41 K CA 1.754 57.737 56.287 -0.507 0.000 0.930 41 K CB -0.566 31.852 32.500 -0.136 0.000 0.716 41 K HN 0.228 nan 8.250 nan 0.000 0.444 42 A N 1.122 123.805 122.820 -0.230 0.000 1.930 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 42 A C 1.262 178.734 177.584 -0.187 0.000 1.176 42 A CA 1.583 53.520 52.037 -0.166 0.000 0.632 42 A CB 0.052 18.999 19.000 -0.088 0.000 0.819 42 A HN 0.137 nan 8.150 nan 0.000 0.445 43 D N -1.408 118.869 120.400 -0.205 0.000 2.449 43 D HA 0.211 4.850 4.640 -0.001 0.000 0.210 43 D C 1.025 177.199 176.300 -0.210 0.000 1.094 43 D CA 0.735 54.639 54.000 -0.160 0.000 0.846 43 D CB 0.208 40.960 40.800 -0.079 0.000 1.003 43 D HN 0.354 nan 8.370 nan 0.000 0.504 44 G N 0.089 108.644 108.800 -0.409 0.000 2.537 44 G HA2 0.381 4.340 3.960 -0.001 0.000 0.297 44 G HA3 0.381 4.340 3.960 -0.001 0.000 0.297 44 G C -0.175 174.453 174.900 -0.453 0.000 1.310 44 G CA -0.396 44.429 45.100 -0.459 0.000 1.027 44 G HN -0.047 nan 8.290 nan 0.000 0.505 45 V N 0.001 119.758 119.914 -0.261 0.000 2.352 45 V HA 0.342 4.461 4.120 -0.001 0.000 0.253 45 V C -0.013 175.904 176.094 -0.295 0.000 1.083 45 V CA -0.290 61.905 62.300 -0.174 0.000 0.993 45 V CB -0.310 31.504 31.823 -0.016 0.000 1.111 45 V HN 0.695 nan 8.190 nan 0.000 0.490 46 C N 5.731 124.778 119.300 -0.421 0.000 2.727 46 C HA 0.746 5.205 4.460 -0.001 0.000 0.369 46 C C -0.112 174.704 174.990 -0.291 0.000 1.067 46 C CA -0.029 58.651 59.018 -0.563 0.000 1.273 46 C CB 0.507 27.507 27.740 -1.234 0.000 1.778 46 C HN 0.968 nan 8.230 nan 0.000 0.467 47 S N 2.687 118.327 115.700 -0.099 0.000 2.607 47 S HA 0.810 5.279 4.470 -0.001 0.000 0.273 47 S C -0.300 174.376 174.600 0.127 0.000 1.148 47 S CA 0.035 58.237 58.200 0.003 0.000 0.833 47 S CB 1.779 64.976 63.200 -0.004 0.000 1.130 47 S HN 1.299 nan 8.310 nan 0.000 0.470 48 T N -1.793 112.827 114.554 0.109 0.000 3.533 48 T HA 0.337 4.686 4.350 -0.001 0.000 0.275 48 T C 0.969 175.718 174.700 0.081 0.000 1.000 48 T CA -0.226 61.953 62.100 0.132 0.000 1.015 48 T CB -0.296 68.652 68.868 0.134 0.000 1.153 48 T HN 0.387 nan 8.240 nan 0.000 0.504 49 V N 1.324 121.279 119.914 0.068 0.000 2.295 49 V HA -0.094 4.025 4.120 -0.001 0.000 0.246 49 V C 3.094 179.205 176.094 0.029 0.000 1.049 49 V CA 2.383 64.706 62.300 0.039 0.000 1.024 49 V CB -1.161 30.684 31.823 0.038 0.000 0.648 49 V HN 0.760 nan 8.190 nan 0.000 0.447 50 A N 0.544 123.404 122.820 0.067 0.000 1.877 50 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 50 A C 2.401 179.923 177.584 -0.103 0.000 1.186 50 A CA 1.857 53.924 52.037 0.051 0.000 0.620 50 A CB -1.309 17.809 19.000 0.196 0.000 0.822 50 A HN 0.544 nan 8.150 nan 0.000 0.443 51 G N -0.367 108.442 108.800 0.015 0.000 2.498 51 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.219 51 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.219 51 G C 1.583 176.393 174.900 -0.150 0.000 1.119 51 G CA 1.560 46.593 45.100 -0.111 0.000 0.766 51 G HN 0.895 nan 8.290 nan 0.000 0.552 52 S N -0.745 114.906 115.700 -0.082 0.000 2.540 52 S HA 0.225 4.694 4.470 -0.001 0.000 0.218 52 S C 0.910 175.462 174.600 -0.081 0.000 0.977 52 S CA -0.437 57.726 58.200 -0.062 0.000 0.918 52 S CB 0.382 63.572 63.200 -0.017 0.000 0.806 52 S HN 0.131 nan 8.310 nan 0.000 0.496 53 R N 3.249 123.679 120.500 -0.117 0.000 2.585 53 R HA 0.209 4.548 4.340 -0.001 0.000 0.275 53 R C -1.615 174.623 176.300 -0.103 0.000 1.018 53 R CA -0.856 55.184 56.100 -0.100 0.000 1.072 53 R CB -0.817 29.418 30.300 -0.109 0.000 0.953 53 R HN 0.391 nan 8.270 nan 0.000 0.419 54 P HA -0.258 nan 4.420 nan 0.000 0.216 54 P C 1.253 178.516 177.300 -0.062 0.000 1.150 54 P CA 1.406 64.473 63.100 -0.055 0.000 0.843 54 P CB 0.084 31.762 31.700 -0.037 0.000 0.787 55 E N -0.859 119.301 120.200 -0.066 0.000 2.347 55 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 55 E C 0.951 177.501 176.600 -0.082 0.000 1.008 55 E CA 0.901 57.267 56.400 -0.056 0.000 0.852 55 E CB -0.770 28.908 29.700 -0.037 0.000 0.783 55 E HN 0.251 nan 8.360 nan 0.000 0.505 56 N N 0.505 119.102 118.700 -0.172 0.000 2.250 56 N HA 0.047 4.786 4.740 -0.001 0.000 0.190 56 N C 1.766 177.152 175.510 -0.206 0.000 1.116 56 N CA 0.247 53.116 53.050 -0.303 0.000 0.881 56 N CB 0.608 38.608 38.487 -0.810 0.000 1.006 56 N HN -0.006 nan 8.380 nan 0.000 0.491 57 V N 1.945 121.784 119.914 -0.124 0.000 2.392 57 V HA -0.258 3.861 4.120 -0.001 0.000 0.249 57 V C 2.878 178.974 176.094 0.002 0.000 1.059 57 V CA 2.469 64.733 62.300 -0.060 0.000 1.051 57 V CB -0.745 31.052 31.823 -0.043 0.000 0.658 57 V HN 0.432 nan 8.190 nan 0.000 0.455 58 R N 0.274 120.786 120.500 0.020 0.000 2.237 58 R HA -0.078 4.261 4.340 -0.001 0.000 0.219 58 R C 1.973 178.412 176.300 0.231 0.000 1.080 58 R CA 1.407 57.556 56.100 0.083 0.000 0.995 58 R CB -0.902 29.406 30.300 0.013 0.000 0.875 58 R HN 0.655 nan 8.270 nan 0.000 0.462 59 K N 0.714 121.218 120.400 0.173 0.000 2.444 59 K HA 0.080 4.400 4.320 -0.001 0.000 0.193 59 K C -0.412 176.274 176.600 0.145 0.000 1.024 59 K CA -0.159 56.243 56.287 0.192 0.000 1.077 59 K CB 0.347 33.016 32.500 0.281 0.000 0.833 59 K HN 0.263 nan 8.250 nan 0.000 0.517 60 N N 1.348 120.117 118.700 0.114 0.000 2.419 60 N HA 0.087 4.826 4.740 -0.001 0.000 0.277 60 N C 0.373 175.868 175.510 -0.025 0.000 1.006 60 N CA -0.104 52.988 53.050 0.071 0.000 0.923 60 N CB 1.705 40.247 38.487 0.092 0.000 1.140 60 N HN 0.028 nan 8.380 nan 0.000 0.488 61 R N 1.937 122.365 120.500 -0.120 0.000 2.092 61 R HA -0.043 4.297 4.340 -0.001 0.000 0.231 61 R C -0.372 175.609 176.300 -0.532 0.000 1.119 61 R CA 1.433 57.310 56.100 -0.371 0.000 0.970 61 R CB 0.171 30.167 30.300 -0.508 0.000 0.864 61 R HN 0.507 nan 8.270 nan 0.000 0.440 62 Y N -0.365 119.943 120.300 0.013 0.000 2.391 62 Y HA 0.301 4.850 4.550 -0.001 0.000 0.341 62 Y C 0.499 176.408 175.900 0.015 0.000 0.965 62 Y CA -1.052 57.055 58.100 0.011 0.000 1.067 62 Y CB 2.046 40.506 38.460 0.001 0.000 1.199 62 Y HN -0.228 nan 8.280 nan 0.000 0.450 63 K N 0.584 121.079 120.400 0.158 0.000 2.211 63 K HA -0.128 4.192 4.320 -0.001 0.000 0.203 63 K C 0.519 177.171 176.600 0.087 0.000 1.050 63 K CA 1.616 57.959 56.287 0.094 0.000 0.945 63 K CB 0.110 32.651 32.500 0.068 0.000 0.732 63 K HN 0.721 nan 8.250 nan 0.000 0.451 64 D N -0.080 120.380 120.400 0.100 0.000 2.340 64 D HA -0.014 4.625 4.640 -0.001 0.000 0.217 64 D C -0.147 176.183 176.300 0.051 0.000 1.081 64 D CA 0.015 54.052 54.000 0.061 0.000 0.842 64 D CB 0.251 41.074 40.800 0.038 0.000 0.934 64 D HN -0.189 nan 8.370 nan 0.000 0.511 65 V N 1.612 121.573 119.914 0.079 0.000 2.325 65 V HA 0.333 4.453 4.120 -0.001 0.000 0.280 65 V C -0.324 175.796 176.094 0.044 0.000 1.016 65 V CA -0.654 61.673 62.300 0.044 0.000 0.818 65 V CB 1.349 33.213 31.823 0.068 0.000 1.019 65 V HN 0.099 nan 8.190 nan 0.000 0.434 66 L N 6.986 128.212 121.223 0.005 0.000 2.346 66 L HA 0.630 4.969 4.340 -0.001 0.000 0.274 66 L C -2.323 174.513 176.870 -0.057 0.000 1.007 66 L CA -1.936 52.923 54.840 0.032 0.000 0.818 66 L CB 2.991 45.090 42.059 0.066 0.000 1.284 66 L HN 0.350 nan 8.230 nan 0.000 0.424 67 P HA 0.062 nan 4.420 nan 0.000 0.275 67 P C -1.266 176.047 177.300 0.023 0.000 1.227 67 P CA -0.236 62.813 63.100 -0.084 0.000 0.781 67 P CB 0.400 32.077 31.700 -0.039 0.000 0.906 68 Y N 1.196 121.555 120.300 0.099 0.000 2.425 68 Y HA -0.020 4.529 4.550 -0.002 0.000 0.331 68 Y C 1.932 177.897 175.900 0.108 0.000 1.157 68 Y CA 0.175 58.345 58.100 0.116 0.000 1.372 68 Y CB -0.416 38.151 38.460 0.178 0.000 1.253 68 Y HN 0.396 nan 8.280 nan 0.000 0.536 69 D N 1.781 122.342 120.400 0.268 0.000 2.182 69 D HA -0.182 4.457 4.640 -0.001 0.000 0.201 69 D C 1.532 177.939 176.300 0.177 0.000 0.986 69 D CA 1.415 55.527 54.000 0.186 0.000 0.847 69 D CB 0.075 40.957 40.800 0.137 0.000 0.942 69 D HN 0.659 nan 8.370 nan 0.000 0.467 70 Q N -0.510 119.407 119.800 0.196 0.000 2.226 70 Q HA -0.062 4.277 4.340 -0.001 0.000 0.204 70 Q C 1.738 177.842 176.000 0.173 0.000 0.975 70 Q CA 1.463 57.366 55.803 0.166 0.000 0.866 70 Q CB -0.134 28.708 28.738 0.172 0.000 0.915 70 Q HN 0.420 nan 8.270 nan 0.000 0.440 71 T N -3.273 111.406 114.554 0.209 0.000 3.209 71 T HA 0.240 4.589 4.350 -0.001 0.000 0.295 71 T C 0.237 175.055 174.700 0.196 0.000 0.977 71 T CA -0.716 61.510 62.100 0.210 0.000 0.922 71 T CB 0.056 69.052 68.868 0.214 0.000 1.152 71 T HN 0.232 nan 8.240 nan 0.000 0.527 72 R N 0.962 121.552 120.500 0.150 0.000 2.694 72 R HA 0.491 4.830 4.340 -0.001 0.000 0.268 72 R C -0.620 175.706 176.300 0.043 0.000 1.061 72 R CA -0.619 55.513 56.100 0.054 0.000 1.133 72 R CB 0.228 30.564 30.300 0.060 0.000 1.020 72 R HN 0.020 nan 8.270 nan 0.000 0.475 73 V N 4.290 124.104 119.914 -0.167 0.000 2.470 73 V HA 0.102 4.221 4.120 -0.001 0.000 0.276 73 V C 0.478 176.573 176.094 0.003 0.000 1.040 73 V CA -0.172 61.995 62.300 -0.222 0.000 1.008 73 V CB 0.703 32.199 31.823 -0.545 0.000 0.990 73 V HN 0.584 nan 8.190 nan 0.000 0.477 74 I N 6.752 127.434 120.570 0.186 0.000 2.307 74 I HA 0.340 4.509 4.170 -0.001 0.000 0.289 74 I C 0.092 176.361 176.117 0.254 0.000 1.021 74 I CA -0.208 61.206 61.300 0.191 0.000 1.224 74 I CB 1.206 39.322 38.000 0.194 0.000 1.376 74 I HN 0.412 nan 8.210 nan 0.000 0.470 75 L N 5.762 127.090 121.223 0.174 0.000 2.371 75 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 75 L C 1.252 178.190 176.870 0.113 0.000 1.124 75 L CA 0.051 54.980 54.840 0.148 0.000 0.816 75 L CB 1.301 43.418 42.059 0.098 0.000 1.129 75 L HN 0.751 nan 8.230 nan 0.000 0.448 76 S N 1.782 117.521 115.700 0.066 0.000 2.649 76 S HA 0.128 4.597 4.470 -0.001 0.000 0.246 76 S C 0.088 174.714 174.600 0.043 0.000 1.057 76 S CA -0.433 57.803 58.200 0.060 0.000 1.051 76 S CB 0.157 63.387 63.200 0.051 0.000 1.018 76 S HN 0.356 nan 8.310 nan 0.000 0.569 77 L N 3.629 124.857 121.223 0.009 0.000 2.455 77 L HA 0.388 4.727 4.340 -0.001 0.000 0.272 77 L C 0.493 177.375 176.870 0.020 0.000 1.174 77 L CA 0.460 55.310 54.840 0.016 0.000 0.869 77 L CB -0.323 41.724 42.059 -0.020 0.000 1.130 77 L HN 0.471 nan 8.230 nan 0.000 0.474 78 L N 2.277 123.532 121.223 0.054 0.000 4.560 78 L HA -0.356 3.983 4.340 -0.001 0.000 0.415 78 L C 1.694 178.655 176.870 0.151 0.000 1.123 78 L CA 0.856 55.733 54.840 0.061 0.000 0.991 78 L CB -1.953 40.007 42.059 -0.166 0.000 2.127 78 L HN 0.872 nan 8.230 nan 0.000 0.765 79 Q N -0.623 119.250 119.800 0.122 0.000 2.124 79 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 79 Q C 1.892 177.963 176.000 0.118 0.000 0.977 79 Q CA 1.787 57.669 55.803 0.130 0.000 0.850 79 Q CB -0.916 27.881 28.738 0.097 0.000 0.901 79 Q HN 0.839 nan 8.270 nan 0.000 0.429 80 E N 0.559 120.817 120.200 0.097 0.000 2.265 80 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 80 E C 1.516 178.167 176.600 0.084 0.000 0.996 80 E CA 1.189 57.635 56.400 0.076 0.000 0.832 80 E CB -0.901 28.833 29.700 0.057 0.000 0.756 80 E HN 0.872 nan 8.360 nan 0.000 0.491 81 E N -0.755 119.525 120.200 0.133 0.000 2.463 81 E HA 0.422 4.771 4.350 -0.001 0.000 0.193 81 E C 1.419 178.096 176.600 0.129 0.000 1.041 81 E CA 0.335 56.824 56.400 0.147 0.000 0.879 81 E CB -0.006 29.817 29.700 0.205 0.000 0.997 81 E HN 0.911 nan 8.360 nan 0.000 0.478 82 G N 1.425 110.293 108.800 0.113 0.000 2.141 82 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.231 82 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.231 82 G C 0.032 174.928 174.900 -0.006 0.000 0.984 82 G CA 0.003 45.121 45.100 0.031 0.000 0.660 82 G HN 0.566 nan 8.290 nan 0.000 0.525 83 H N 0.718 119.827 119.070 0.065 0.000 2.652 83 H HA 0.432 4.987 4.556 -0.001 0.000 0.349 83 H C 0.908 176.285 175.328 0.081 0.000 1.099 83 H CA 0.659 56.753 56.048 0.077 0.000 1.417 83 H CB 1.485 31.301 29.762 0.089 0.000 1.457 83 H HN 0.286 nan 8.280 nan 0.000 0.568 84 S N 1.033 116.843 115.700 0.183 0.000 2.573 84 S HA -0.087 4.382 4.470 -0.001 0.000 0.277 84 S C 1.089 175.795 174.600 0.177 0.000 1.346 84 S CA -0.490 57.806 58.200 0.159 0.000 1.034 84 S CB 0.457 63.752 63.200 0.159 0.000 0.879 84 S HN 0.756 nan 8.310 nan 0.000 0.528 85 D N 1.620 122.120 120.400 0.167 0.000 2.363 85 D HA -0.045 4.594 4.640 -0.001 0.000 0.226 85 D C 0.078 176.479 176.300 0.168 0.000 1.020 85 D CA 0.240 54.335 54.000 0.159 0.000 0.892 85 D CB -0.352 40.536 40.800 0.146 0.000 0.900 85 D HN 0.532 nan 8.370 nan 0.000 0.531 86 Y N 0.497 120.839 120.300 0.070 0.000 2.320 86 Y HA 0.509 5.058 4.550 -0.001 0.000 0.334 86 Y C -0.755 175.166 175.900 0.035 0.000 1.055 86 Y CA -1.082 57.048 58.100 0.050 0.000 1.143 86 Y CB 0.642 39.128 38.460 0.044 0.000 1.193 86 Y HN -0.050 nan 8.280 nan 0.000 0.477 87 I N 5.788 125.865 120.570 -0.821 0.000 2.802 87 I HA 0.272 4.441 4.170 -0.001 0.000 0.298 87 I C -1.173 174.367 176.117 -0.961 0.000 1.176 87 I CA -0.939 59.942 61.300 -0.697 0.000 1.025 87 I CB 1.686 39.498 38.000 -0.315 0.000 1.243 87 I HN 0.635 nan 8.210 nan 0.000 0.424 88 N N 5.041 123.399 118.700 -0.570 0.000 2.549 88 N HA 0.388 5.127 4.740 -0.001 0.000 0.267 88 N C -0.687 174.672 175.510 -0.252 0.000 1.182 88 N CA 0.358 53.218 53.050 -0.317 0.000 1.019 88 N CB 0.202 38.648 38.487 -0.068 0.000 1.380 88 N HN 0.833 nan 8.380 nan 0.000 0.505 89 G N 1.688 110.314 108.800 -0.290 0.000 2.667 89 G HA2 0.380 4.339 3.960 -0.001 0.000 0.294 89 G HA3 0.380 4.339 3.960 -0.001 0.000 0.294 89 G C -1.628 173.105 174.900 -0.278 0.000 1.467 89 G CA -0.789 44.149 45.100 -0.270 0.000 0.852 89 G HN 0.490 nan 8.290 nan 0.000 0.521 90 N N -0.806 117.737 118.700 -0.262 0.000 2.242 90 N HA 0.633 5.373 4.740 -0.001 0.000 0.292 90 N C -1.142 174.223 175.510 -0.241 0.000 1.125 90 N CA -0.637 52.297 53.050 -0.193 0.000 0.783 90 N CB 1.922 40.376 38.487 -0.056 0.000 1.558 90 N HN 0.343 nan 8.380 nan 0.000 0.472 91 F N 1.167 121.073 119.950 -0.073 0.000 2.418 91 F HA 0.420 4.946 4.527 -0.001 0.000 0.341 91 F C 0.445 176.249 175.800 0.007 0.000 1.120 91 F CA -0.098 57.864 58.000 -0.063 0.000 1.232 91 F CB 0.474 39.417 39.000 -0.095 0.000 1.175 91 F HN 0.144 nan 8.300 nan 0.000 0.569 92 I N 3.401 124.137 120.570 0.276 0.000 2.466 92 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 92 I C -0.261 176.031 176.117 0.292 0.000 1.026 92 I CA -0.976 60.472 61.300 0.246 0.000 1.078 92 I CB 1.789 39.922 38.000 0.221 0.000 1.249 92 I HN 0.446 nan 8.210 nan 0.000 0.429 93 R N 3.350 123.973 120.500 0.203 0.000 2.543 93 R HA 0.409 4.748 4.340 -0.001 0.000 0.277 93 R C 0.419 176.912 176.300 0.321 0.000 1.074 93 R CA -0.202 56.003 56.100 0.175 0.000 1.076 93 R CB 0.911 31.279 30.300 0.112 0.000 0.993 93 R HN 0.831 nan 8.270 nan 0.000 0.459 94 G N -0.145 108.779 108.800 0.206 0.000 2.583 94 G HA2 0.271 4.230 3.960 -0.001 0.000 0.280 94 G HA3 0.271 4.230 3.960 -0.001 0.000 0.280 94 G C 1.035 176.014 174.900 0.132 0.000 1.376 94 G CA -0.392 44.854 45.100 0.243 0.000 1.043 94 G HN 0.442 nan 8.290 nan 0.000 0.538 95 V N -1.516 118.283 119.914 -0.191 0.000 2.759 95 V HA -0.034 4.086 4.120 -0.001 0.000 0.256 95 V C 1.645 177.670 176.094 -0.114 0.000 1.080 95 V CA 2.290 64.387 62.300 -0.339 0.000 1.101 95 V CB -0.598 30.938 31.823 -0.478 0.000 0.698 95 V HN 0.620 nan 8.190 nan 0.000 0.477 96 D N 0.017 120.370 120.400 -0.077 0.000 2.340 96 D HA 0.255 4.894 4.640 -0.001 0.000 0.217 96 D C 1.646 177.935 176.300 -0.018 0.000 1.081 96 D CA 0.522 54.493 54.000 -0.048 0.000 0.842 96 D CB 0.157 40.921 40.800 -0.060 0.000 0.934 96 D HN 0.812 nan 8.370 nan 0.000 0.511 97 G N 0.406 109.213 108.800 0.012 0.000 2.179 97 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.260 97 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.260 97 G C 0.490 175.388 174.900 -0.004 0.000 0.977 97 G CA 0.597 45.711 45.100 0.024 0.000 0.641 97 G HN 0.839 nan 8.290 nan 0.000 0.533 98 S N -0.263 115.419 115.700 -0.031 0.000 2.624 98 S HA 0.656 5.125 4.470 -0.001 0.000 0.263 98 S C 0.574 175.128 174.600 -0.076 0.000 1.287 98 S CA -0.685 57.476 58.200 -0.065 0.000 0.990 98 S CB 1.173 64.326 63.200 -0.079 0.000 0.950 98 S HN 0.696 nan 8.310 nan 0.000 0.561 99 L N 1.931 123.077 121.223 -0.127 0.000 2.404 99 L HA 0.307 4.646 4.340 -0.001 0.000 0.277 99 L C 1.302 178.111 176.870 -0.101 0.000 1.184 99 L CA -0.380 54.382 54.840 -0.130 0.000 1.013 99 L CB -0.308 41.522 42.059 -0.383 0.000 1.318 99 L HN 0.977 nan 8.230 nan 0.000 0.435 100 A N 2.902 125.622 122.820 -0.167 0.000 2.095 100 A HA 0.173 4.492 4.320 -0.001 0.000 0.212 100 A C 0.226 177.398 177.584 -0.688 0.000 1.162 100 A CA 0.672 52.432 52.037 -0.462 0.000 0.753 100 A CB 0.204 18.806 19.000 -0.663 0.000 0.840 100 A HN 0.512 nan 8.150 nan 0.000 0.468 101 Y N -1.466 118.886 120.300 0.086 0.000 2.512 101 Y HA 0.658 5.208 4.550 -0.001 0.000 0.348 101 Y C -0.406 175.511 175.900 0.028 0.000 0.990 101 Y CA -1.162 56.966 58.100 0.048 0.000 1.033 101 Y CB 1.384 39.865 38.460 0.034 0.000 1.259 101 Y HN -0.063 nan 8.280 nan 0.000 0.461 102 I N 2.546 123.157 120.570 0.069 0.000 2.382 102 I HA 0.601 4.770 4.170 -0.001 0.000 0.286 102 I C -0.501 175.558 176.117 -0.095 0.000 1.002 102 I CA -0.843 60.355 61.300 -0.171 0.000 1.135 102 I CB 1.352 39.131 38.000 -0.368 0.000 1.288 102 I HN 0.756 nan 8.210 nan 0.000 0.448 103 A N 4.861 127.618 122.820 -0.105 0.000 2.249 103 A HA 0.726 5.045 4.320 -0.001 0.000 0.314 103 A C -0.190 177.328 177.584 -0.110 0.000 1.290 103 A CA -0.257 51.736 52.037 -0.074 0.000 0.893 103 A CB 1.037 19.996 19.000 -0.068 0.000 1.165 103 A HN 0.638 nan 8.150 nan 0.000 0.530 104 T N 0.973 115.491 114.554 -0.060 0.000 2.838 104 T HA 0.525 4.874 4.350 -0.001 0.000 0.292 104 T C -0.344 174.350 174.700 -0.010 0.000 1.113 104 T CA -0.508 61.544 62.100 -0.080 0.000 1.008 104 T CB 1.208 69.996 68.868 -0.134 0.000 1.259 104 T HN 0.877 nan 8.240 nan 0.000 0.520 105 Q N 0.761 120.533 119.800 -0.046 0.000 2.318 105 Q HA 0.616 4.955 4.340 -0.001 0.000 0.222 105 Q C 0.453 176.391 176.000 -0.104 0.000 1.003 105 Q CA -0.908 54.886 55.803 -0.016 0.000 0.936 105 Q CB 0.309 29.034 28.738 -0.022 0.000 1.204 105 Q HN 0.742 nan 8.270 nan 0.000 0.524 106 G N 2.112 110.886 108.800 -0.043 0.000 2.361 106 G HA2 0.293 4.252 3.960 -0.001 0.000 0.260 106 G HA3 0.293 4.252 3.960 -0.001 0.000 0.260 106 G C -2.237 172.509 174.900 -0.257 0.000 1.261 106 G CA -0.985 44.014 45.100 -0.168 0.000 0.897 106 G HN 0.553 nan 8.290 nan 0.000 0.499 107 P HA 0.112 nan 4.420 nan 0.000 0.269 107 P C 0.087 177.231 177.300 -0.259 0.000 1.215 107 P CA -0.125 62.759 63.100 -0.361 0.000 0.780 107 P CB 1.300 32.683 31.700 -0.528 0.000 0.898 108 L N 3.772 124.825 121.223 -0.283 0.000 2.431 108 L HA 0.293 4.632 4.340 -0.001 0.000 0.260 108 L C -1.095 175.627 176.870 -0.247 0.000 1.098 108 L CA -2.147 52.514 54.840 -0.298 0.000 0.800 108 L CB 0.366 42.107 42.059 -0.529 0.000 1.210 108 L HN 0.196 nan 8.230 nan 0.000 0.465 109 P HA -0.196 nan 4.420 nan 0.000 0.216 109 P C 0.900 178.217 177.300 0.028 0.000 1.153 109 P CA 1.503 64.598 63.100 -0.009 0.000 0.858 109 P CB -0.115 31.631 31.700 0.078 0.000 0.789 110 H N -2.505 116.567 119.070 0.003 0.000 2.539 110 H HA 0.221 4.776 4.556 -0.001 0.000 0.267 110 H C 0.685 176.036 175.328 0.040 0.000 0.982 110 H CA 1.356 57.419 56.048 0.025 0.000 1.146 110 H CB -0.969 28.805 29.762 0.020 0.000 1.382 110 H HN 0.168 nan 8.280 nan 0.000 0.577 111 T N -2.104 112.311 114.554 -0.231 0.000 3.084 111 T HA 0.260 4.609 4.350 -0.001 0.000 0.270 111 T C 1.738 176.404 174.700 -0.057 0.000 1.008 111 T CA -0.394 61.638 62.100 -0.113 0.000 0.900 111 T CB -0.259 68.510 68.868 -0.164 0.000 1.084 111 T HN 0.147 nan 8.240 nan 0.000 0.538 112 L N 0.276 121.478 121.223 -0.035 0.000 2.013 112 L HA -0.045 4.294 4.340 -0.001 0.000 0.212 112 L C 2.485 179.441 176.870 0.142 0.000 1.073 112 L CA 1.322 56.179 54.840 0.027 0.000 0.753 112 L CB -0.584 41.530 42.059 0.092 0.000 0.890 112 L HN 0.322 nan 8.230 nan 0.000 0.432 113 L N -0.116 121.204 121.223 0.163 0.000 2.046 113 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 113 L C 2.057 178.990 176.870 0.105 0.000 1.077 113 L CA 1.904 56.866 54.840 0.203 0.000 0.747 113 L CB -0.734 41.470 42.059 0.243 0.000 0.896 113 L HN 0.208 nan 8.230 nan 0.000 0.432 114 D N -0.876 119.570 120.400 0.077 0.000 2.144 114 D HA -0.238 4.401 4.640 -0.001 0.000 0.199 114 D C 2.037 178.293 176.300 -0.074 0.000 0.984 114 D CA 1.506 55.518 54.000 0.021 0.000 0.834 114 D CB -0.369 40.451 40.800 0.033 0.000 0.955 114 D HN 0.430 nan 8.370 nan 0.000 0.465 115 F N 0.019 119.796 119.950 -0.287 0.000 2.095 115 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 115 F C 1.989 177.440 175.800 -0.583 0.000 1.104 115 F CA 1.568 59.269 58.000 -0.498 0.000 1.232 115 F CB -0.399 38.181 39.000 -0.699 0.000 0.987 115 F HN -0.035 nan 8.300 nan 0.000 0.475 116 W N 0.486 121.590 121.300 -0.326 0.000 2.436 116 W HA -0.036 4.623 4.660 -0.001 0.000 0.284 116 W C 2.572 178.627 176.519 -0.773 0.000 1.225 116 W CA 0.862 57.761 57.345 -0.744 0.000 1.271 116 W CB -0.359 28.355 29.460 -1.243 0.000 1.114 116 W HN -0.168 nan 8.180 nan 0.000 0.559 117 R N 0.288 120.609 120.500 -0.298 0.000 2.091 117 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 117 R C 2.191 178.446 176.300 -0.075 0.000 1.136 117 R CA 1.696 57.740 56.100 -0.093 0.000 0.959 117 R CB -0.984 29.296 30.300 -0.034 0.000 0.856 117 R HN 0.289 nan 8.270 nan 0.000 0.437 118 L N 0.568 121.702 121.223 -0.149 0.000 1.994 118 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 118 L C 2.107 178.944 176.870 -0.054 0.000 1.071 118 L CA 1.444 56.243 54.840 -0.068 0.000 0.745 118 L CB -0.259 41.644 42.059 -0.259 0.000 0.892 118 L HN -0.006 nan 8.230 nan 0.000 0.431 119 V N -0.578 119.162 119.914 -0.290 0.000 2.332 119 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 119 V C 2.150 178.270 176.094 0.043 0.000 1.055 119 V CA 2.362 64.552 62.300 -0.184 0.000 1.038 119 V CB -0.857 30.779 31.823 -0.310 0.000 0.651 119 V HN 0.710 nan 8.190 nan 0.000 0.450 120 W N 0.974 122.226 121.300 -0.081 0.000 2.379 120 W HA -0.166 4.494 4.660 -0.001 0.000 0.307 120 W C 2.520 178.978 176.519 -0.103 0.000 1.200 120 W CA 2.049 59.376 57.345 -0.029 0.000 1.297 120 W CB -0.140 29.308 29.460 -0.019 0.000 1.140 120 W HN 0.414 nan 8.180 nan 0.000 0.507 121 E N -0.299 119.902 120.200 0.002 0.000 2.085 121 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 121 E C 1.683 177.973 176.600 -0.518 0.000 0.994 121 E CA 1.687 57.901 56.400 -0.310 0.000 0.801 121 E CB -0.652 28.697 29.700 -0.585 0.000 0.743 121 E HN 0.161 nan 8.360 nan 0.000 0.453 122 F N -0.467 119.480 119.950 -0.006 0.000 2.732 122 F HA 0.329 4.856 4.527 -0.001 0.000 0.303 122 F C 1.431 177.199 175.800 -0.054 0.000 1.110 122 F CA 0.486 58.486 58.000 -0.001 0.000 1.355 122 F CB 0.716 39.751 39.000 0.059 0.000 1.081 122 F HN 0.158 nan 8.300 nan 0.000 0.565 123 G N 0.890 109.660 108.800 -0.050 0.000 2.198 123 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.260 123 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.260 123 G C 0.219 175.092 174.900 -0.045 0.000 1.025 123 G CA 0.096 45.128 45.100 -0.113 0.000 0.769 123 G HN 0.160 nan 8.290 nan 0.000 0.507 124 V N -0.258 119.654 119.914 -0.003 0.000 2.644 124 V HA 0.064 4.183 4.120 -0.001 0.000 0.305 124 V C 1.607 177.718 176.094 0.028 0.000 1.053 124 V CA 1.619 63.927 62.300 0.014 0.000 1.186 124 V CB 1.168 32.984 31.823 -0.011 0.000 0.895 124 V HN 0.536 nan 8.190 nan 0.000 0.490 125 K N 3.022 123.454 120.400 0.054 0.000 2.350 125 K HA 0.286 4.605 4.320 -0.001 0.000 0.196 125 K C -0.355 176.347 176.600 0.170 0.000 1.084 125 K CA 0.349 56.698 56.287 0.104 0.000 0.967 125 K CB 0.915 33.471 32.500 0.092 0.000 0.950 125 K HN 0.508 nan 8.250 nan 0.000 0.512 126 V N 2.324 122.316 119.914 0.130 0.000 2.577 126 V HA 0.383 4.502 4.120 -0.001 0.000 0.303 126 V C -0.770 175.396 176.094 0.119 0.000 1.042 126 V CA -0.837 61.553 62.300 0.150 0.000 0.872 126 V CB 2.010 33.899 31.823 0.111 0.000 0.998 126 V HN 0.072 nan 8.190 nan 0.000 0.423 127 I N 5.224 125.884 120.570 0.150 0.000 2.377 127 I HA 0.487 4.656 4.170 -0.001 0.000 0.293 127 I C -1.038 175.159 176.117 0.133 0.000 0.987 127 I CA -0.612 60.783 61.300 0.158 0.000 1.185 127 I CB 1.751 39.901 38.000 0.250 0.000 1.341 127 I HN 0.359 nan 8.210 nan 0.000 0.455 128 L N 6.934 128.213 121.223 0.093 0.000 2.305 128 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 128 L C -0.317 176.491 176.870 -0.104 0.000 1.013 128 L CA -0.142 54.712 54.840 0.024 0.000 0.819 128 L CB 1.489 43.566 42.059 0.031 0.000 1.227 128 L HN 0.579 nan 8.230 nan 0.000 0.417 129 M N 3.266 122.758 119.600 -0.180 0.000 2.181 129 M HA 0.685 5.164 4.480 -0.001 0.000 0.323 129 M C -0.350 175.810 176.300 -0.233 0.000 1.004 129 M CA -0.364 54.657 55.300 -0.466 0.000 0.941 129 M CB 1.573 34.011 32.600 -0.270 0.000 1.579 129 M HN 0.675 nan 8.290 nan 0.000 0.427 130 A N 5.143 127.798 122.820 -0.275 0.000 2.965 130 A HA 0.558 4.877 4.320 -0.001 0.000 0.304 130 A C -0.472 177.008 177.584 -0.175 0.000 1.214 130 A CA -0.320 51.612 52.037 -0.174 0.000 0.977 130 A CB -0.615 18.166 19.000 -0.364 0.000 1.127 130 A HN 1.012 nan 8.150 nan 0.000 0.572 131 C N -2.163 117.102 119.300 -0.058 0.000 3.320 131 C HA 0.822 5.282 4.460 -0.001 0.000 0.335 131 C C -0.480 174.562 174.990 0.086 0.000 1.430 131 C CA -1.197 57.831 59.018 0.015 0.000 1.271 131 C CB 0.701 28.442 27.740 0.001 0.000 1.609 131 C HN 0.546 nan 8.230 nan 0.000 0.457 132 R N 0.500 121.069 120.500 0.116 0.000 2.691 132 R HA 0.443 4.782 4.340 -0.001 0.000 0.259 132 R C 1.069 177.460 176.300 0.151 0.000 1.048 132 R CA -0.491 55.691 56.100 0.137 0.000 1.086 132 R CB 0.959 31.340 30.300 0.135 0.000 1.166 132 R HN 0.838 nan 8.270 nan 0.000 0.526 133 E N 0.481 120.789 120.200 0.179 0.000 2.085 133 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 133 E C 0.085 176.739 176.600 0.089 0.000 0.994 133 E CA 1.174 57.655 56.400 0.136 0.000 0.801 133 E CB 0.067 29.834 29.700 0.111 0.000 0.743 133 E HN 0.343 nan 8.360 nan 0.000 0.453 134 I N 0.773 121.397 120.570 0.090 0.000 2.498 134 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 134 I C -0.804 175.362 176.117 0.082 0.000 1.032 134 I CA -0.402 60.941 61.300 0.073 0.000 1.073 134 I CB 2.032 40.068 38.000 0.060 0.000 1.251 134 I HN -0.126 nan 8.210 nan 0.000 0.426 135 E N 4.954 125.201 120.200 0.078 0.000 2.218 135 E HA 0.247 4.596 4.350 -0.001 0.000 0.263 135 E C -0.579 176.062 176.600 0.068 0.000 0.879 135 E CA -0.722 55.726 56.400 0.081 0.000 0.762 135 E CB 1.433 31.185 29.700 0.086 0.000 1.166 135 E HN 0.545 nan 8.360 nan 0.000 0.415 136 N N 2.341 121.079 118.700 0.064 0.000 2.714 136 N HA -0.243 4.496 4.740 -0.001 0.000 0.252 136 N C 0.501 176.039 175.510 0.047 0.000 1.014 136 N CA 1.525 54.607 53.050 0.053 0.000 0.735 136 N CB -1.110 37.408 38.487 0.052 0.000 0.924 136 N HN 0.992 nan 8.380 nan 0.000 0.540 137 G N -1.108 107.720 108.800 0.047 0.000 2.143 137 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.249 137 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.249 137 G C -0.020 174.904 174.900 0.041 0.000 0.981 137 G CA 0.497 45.621 45.100 0.040 0.000 0.665 137 G HN 0.646 nan 8.290 nan 0.000 0.528 138 R N -0.421 120.109 120.500 0.049 0.000 2.561 138 R HA 0.506 4.845 4.340 -0.001 0.000 0.297 138 R C -0.320 176.012 176.300 0.053 0.000 0.969 138 R CA -1.099 55.032 56.100 0.052 0.000 0.879 138 R CB 1.489 31.828 30.300 0.065 0.000 1.178 138 R HN 0.049 nan 8.270 nan 0.000 0.445 139 K N 2.016 122.440 120.400 0.040 0.000 2.416 139 K HA 0.045 4.364 4.320 -0.001 0.000 0.283 139 K C 0.564 177.187 176.600 0.039 0.000 1.037 139 K CA 0.322 56.627 56.287 0.031 0.000 0.995 139 K CB 0.591 33.095 32.500 0.007 0.000 0.938 139 K HN 0.420 nan 8.250 nan 0.000 0.475 140 R N 1.952 122.484 120.500 0.054 0.000 2.435 140 R HA 0.205 4.544 4.340 -0.001 0.000 0.221 140 R C -0.438 175.900 176.300 0.063 0.000 0.885 140 R CA 0.025 56.172 56.100 0.079 0.000 1.018 140 R CB 0.043 30.405 30.300 0.103 0.000 1.259 140 R HN 0.588 nan 8.270 nan 0.000 0.597 141 C N 1.647 120.977 119.300 0.051 0.000 3.113 141 C HA 0.338 4.797 4.460 -0.001 0.000 0.376 141 C C -1.050 173.939 174.990 -0.002 0.000 1.077 141 C CA -0.758 58.286 59.018 0.043 0.000 1.253 141 C CB 1.514 29.352 27.740 0.163 0.000 1.637 141 C HN 0.219 nan 8.230 nan 0.000 0.535 142 E N 2.610 122.772 120.200 -0.064 0.000 2.383 142 E HA 0.157 4.506 4.350 -0.001 0.000 0.264 142 E C 0.095 176.565 176.600 -0.217 0.000 1.050 142 E CA -0.052 56.276 56.400 -0.119 0.000 0.896 142 E CB 0.712 30.340 29.700 -0.120 0.000 0.982 142 E HN 0.655 nan 8.360 nan 0.000 0.424 143 R N 2.484 122.722 120.500 -0.437 0.000 2.421 143 R HA -0.035 4.304 4.340 -0.001 0.000 0.305 143 R C 0.127 176.029 176.300 -0.664 0.000 1.039 143 R CA 0.259 55.727 56.100 -1.054 0.000 1.003 143 R CB 0.052 29.696 30.300 -1.093 0.000 0.959 143 R HN 0.595 nan 8.270 nan 0.000 0.427 144 Y N 2.425 122.412 120.300 -0.522 0.000 2.481 144 Y HA 0.308 4.857 4.550 -0.001 0.000 0.247 144 Y C -0.702 175.391 175.900 0.323 0.000 1.151 144 Y CA -1.466 56.616 58.100 -0.029 0.000 1.238 144 Y CB -0.312 38.063 38.460 -0.141 0.000 1.179 144 Y HN 0.504 nan 8.280 nan 0.000 0.524 145 W N 1.438 122.744 121.300 0.009 0.000 2.509 145 W HA 0.895 5.554 4.660 -0.001 0.000 0.351 145 W C -0.410 176.142 176.519 0.055 0.000 1.107 145 W CA -1.720 55.691 57.345 0.109 0.000 1.264 145 W CB 0.683 30.114 29.460 -0.049 0.000 1.312 145 W HN 0.050 nan 8.180 nan 0.000 0.608 146 A N 1.704 124.666 122.820 0.237 0.000 2.286 146 A HA 0.525 4.844 4.320 -0.001 0.000 0.286 146 A C -0.304 177.382 177.584 0.169 0.000 1.097 146 A CA -0.702 51.401 52.037 0.109 0.000 0.821 146 A CB 0.588 19.642 19.000 0.090 0.000 1.076 146 A HN 0.804 nan 8.150 nan 0.000 0.490 147 Q N -0.383 119.469 119.800 0.087 0.000 2.240 147 Q HA 0.405 4.744 4.340 -0.001 0.000 0.260 147 Q C -0.321 175.726 176.000 0.078 0.000 1.018 147 Q CA -0.784 55.082 55.803 0.106 0.000 0.898 147 Q CB 1.303 30.082 28.738 0.069 0.000 1.301 147 Q HN 0.749 nan 8.270 nan 0.000 0.469 148 E N 0.891 121.137 120.200 0.076 0.000 2.480 148 E HA -0.111 4.238 4.350 -0.001 0.000 0.258 148 E C -0.518 176.107 176.600 0.043 0.000 0.984 148 E CA 0.586 57.021 56.400 0.059 0.000 0.930 148 E CB -0.195 29.540 29.700 0.058 0.000 0.936 148 E HN 0.660 nan 8.360 nan 0.000 0.466 149 Q N 0.090 119.911 119.800 0.036 0.000 2.461 149 Q HA -0.289 4.050 4.340 -0.001 0.000 0.264 149 Q C 0.053 176.066 176.000 0.021 0.000 1.085 149 Q CA 1.157 56.976 55.803 0.026 0.000 1.006 149 Q CB -1.942 26.810 28.738 0.023 0.000 1.437 149 Q HN 0.875 nan 8.270 nan 0.000 0.514 150 E N -0.503 119.711 120.200 0.023 0.000 3.117 150 E HA 0.444 4.793 4.350 -0.001 0.000 0.262 150 E C -2.848 173.760 176.600 0.013 0.000 1.202 150 E CA -1.534 54.875 56.400 0.014 0.000 0.853 150 E CB 0.766 30.473 29.700 0.011 0.000 1.426 150 E HN 0.040 nan 8.360 nan 0.000 0.387 151 P HA 0.251 nan 4.420 nan 0.000 0.268 151 P C -0.377 176.921 177.300 -0.003 0.000 1.208 151 P CA -0.529 62.574 63.100 0.005 0.000 0.777 151 P CB 0.823 32.522 31.700 -0.001 0.000 0.875 152 L N 2.689 123.908 121.223 -0.006 0.000 2.287 152 L HA 0.408 4.747 4.340 -0.001 0.000 0.287 152 L C -0.404 176.461 176.870 -0.009 0.000 1.022 152 L CA -0.537 54.299 54.840 -0.008 0.000 0.814 152 L CB 1.214 43.272 42.059 -0.001 0.000 1.217 152 L HN 0.202 nan 8.230 nan 0.000 0.420 153 Q N 2.656 122.458 119.800 0.004 0.000 2.303 153 Q HA 0.531 4.870 4.340 -0.001 0.000 0.257 153 Q C -1.188 174.843 176.000 0.052 0.000 0.941 153 Q CA 0.058 55.871 55.803 0.016 0.000 0.931 153 Q CB 1.100 29.843 28.738 0.008 0.000 1.215 153 Q HN 0.724 nan 8.270 nan 0.000 0.437 154 T N 3.913 118.523 114.554 0.093 0.000 2.912 154 T HA 0.611 4.961 4.350 -0.001 0.000 0.326 154 T C 0.325 175.157 174.700 0.221 0.000 1.080 154 T CA -0.125 62.071 62.100 0.160 0.000 1.000 154 T CB 0.961 69.963 68.868 0.223 0.000 1.008 154 T HN 0.923 nan 8.240 nan 0.000 0.473 155 G N 2.830 111.732 108.800 0.168 0.000 2.634 155 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.309 155 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.309 155 G C 0.731 175.687 174.900 0.093 0.000 1.265 155 G CA 0.328 45.524 45.100 0.161 0.000 0.998 155 G HN 0.686 nan 8.290 nan 0.000 0.551 156 L N 0.383 121.635 121.223 0.049 0.000 2.599 156 L HA 0.339 4.678 4.340 -0.001 0.000 0.230 156 L C 0.426 177.132 176.870 -0.275 0.000 1.141 156 L CA -0.058 54.700 54.840 -0.138 0.000 0.877 156 L CB -0.270 41.667 42.059 -0.204 0.000 1.009 156 L HN 0.195 nan 8.230 nan 0.000 0.447 157 F N -0.841 119.101 119.950 -0.015 0.000 2.421 157 F HA 0.290 4.816 4.527 -0.001 0.000 0.337 157 F C 0.287 175.983 175.800 -0.174 0.000 1.105 157 F CA -0.755 57.163 58.000 -0.137 0.000 1.049 157 F CB 1.211 40.047 39.000 -0.274 0.000 1.139 157 F HN -0.225 nan 8.300 nan 0.000 0.479 158 C N 6.706 125.989 119.300 -0.027 0.000 2.301 158 C HA 0.678 5.137 4.460 -0.001 0.000 0.323 158 C C -0.635 174.296 174.990 -0.098 0.000 1.265 158 C CA -0.765 58.219 59.018 -0.057 0.000 1.503 158 C CB -1.056 26.653 27.740 -0.051 0.000 2.195 158 C HN 0.563 nan 8.230 nan 0.000 0.477 159 I N 6.143 126.635 120.570 -0.130 0.000 2.336 159 I HA 0.399 4.568 4.170 -0.001 0.000 0.292 159 I C 0.506 176.605 176.117 -0.030 0.000 0.991 159 I CA 0.148 61.364 61.300 -0.140 0.000 1.227 159 I CB 1.279 39.171 38.000 -0.179 0.000 1.366 159 I HN 0.597 nan 8.210 nan 0.000 0.466 160 T N 6.655 121.207 114.554 -0.004 0.000 2.841 160 T HA 0.436 4.785 4.350 -0.001 0.000 0.283 160 T C -0.333 174.394 174.700 0.044 0.000 1.000 160 T CA -0.495 61.618 62.100 0.021 0.000 0.977 160 T CB 2.087 70.962 68.868 0.012 0.000 0.979 160 T HN 0.327 nan 8.240 nan 0.000 0.446 161 L N 4.938 126.197 121.223 0.060 0.000 2.315 161 L HA 0.328 4.667 4.340 -0.001 0.000 0.283 161 L C 0.676 177.571 176.870 0.041 0.000 1.089 161 L CA -0.039 54.842 54.840 0.068 0.000 0.833 161 L CB -0.034 42.081 42.059 0.093 0.000 1.170 161 L HN 0.600 nan 8.230 nan 0.000 0.442 162 I N 3.144 123.730 120.570 0.026 0.000 2.494 162 I HA 0.152 4.321 4.170 -0.001 0.000 0.250 162 I C 0.738 176.872 176.117 0.028 0.000 1.112 162 I CA 0.717 62.028 61.300 0.018 0.000 1.438 162 I CB -0.784 37.215 38.000 -0.002 0.000 1.111 162 I HN 0.651 nan 8.210 nan 0.000 0.431 163 K N 0.580 120.997 120.400 0.029 0.000 2.587 163 K HA 0.359 4.678 4.320 -0.001 0.000 0.276 163 K C -1.375 175.240 176.600 0.025 0.000 0.956 163 K CA -0.451 55.858 56.287 0.037 0.000 0.857 163 K CB 2.189 34.719 32.500 0.049 0.000 1.431 163 K HN -0.090 nan 8.250 nan 0.000 0.420 164 E N 2.148 122.360 120.200 0.020 0.000 2.266 164 E HA 0.339 4.689 4.350 -0.001 0.000 0.268 164 E C -1.601 174.995 176.600 -0.007 0.000 0.879 164 E CA -0.939 55.447 56.400 -0.024 0.000 0.762 164 E CB 2.535 32.219 29.700 -0.027 0.000 1.199 164 E HN 0.374 nan 8.360 nan 0.000 0.422 165 K N 2.876 123.237 120.400 -0.065 0.000 2.581 165 K HA 0.247 4.567 4.320 -0.001 0.000 0.249 165 K C -1.735 174.818 176.600 -0.079 0.000 0.966 165 K CA -0.631 55.655 56.287 -0.001 0.000 0.811 165 K CB 0.961 33.471 32.500 0.016 0.000 1.223 165 K HN 0.380 nan 8.250 nan 0.000 0.438 166 W N 6.194 127.467 121.300 -0.045 0.000 2.419 166 W HA 0.200 4.859 4.660 -0.002 0.000 0.312 166 W C 1.024 177.495 176.519 -0.081 0.000 1.323 166 W CA -0.439 56.863 57.345 -0.072 0.000 1.293 166 W CB 0.474 29.889 29.460 -0.075 0.000 1.324 166 W HN 0.563 nan 8.180 nan 0.000 0.512 167 L N 2.894 124.149 121.223 0.053 0.000 2.179 167 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 167 L C 0.501 177.356 176.870 -0.026 0.000 1.096 167 L CA 0.870 55.711 54.840 0.001 0.000 0.779 167 L CB -0.570 41.461 42.059 -0.047 0.000 0.922 167 L HN 0.568 nan 8.230 nan 0.000 0.443 168 N N -2.556 116.122 118.700 -0.038 0.000 3.308 168 N HA -0.024 4.716 4.740 -0.001 0.000 0.276 168 N C 0.084 175.554 175.510 -0.065 0.000 1.533 168 N CA -0.457 52.488 53.050 -0.175 0.000 0.878 168 N CB 0.283 38.454 38.487 -0.527 0.000 1.566 168 N HN 0.027 nan 8.380 nan 0.000 0.546 169 E N -1.478 118.627 120.200 -0.157 0.000 2.409 169 E HA -0.112 4.237 4.350 -0.001 0.000 0.198 169 E C -0.394 176.258 176.600 0.086 0.000 1.024 169 E CA 1.176 57.543 56.400 -0.055 0.000 0.861 169 E CB -0.286 29.376 29.700 -0.064 0.000 0.788 169 E HN 0.521 nan 8.360 nan 0.000 0.521 170 D N 0.247 120.641 120.400 -0.009 0.000 2.441 170 D HA 0.160 4.799 4.640 -0.001 0.000 0.210 170 D C 0.029 176.168 176.300 -0.268 0.000 1.102 170 D CA 0.045 53.976 54.000 -0.116 0.000 0.840 170 D CB 0.900 41.549 40.800 -0.252 0.000 0.990 170 D HN 0.151 nan 8.370 nan 0.000 0.505 171 I N 1.467 121.949 120.570 -0.147 0.000 2.478 171 I HA 0.339 4.508 4.170 -0.001 0.000 0.287 171 I C -0.253 175.652 176.117 -0.353 0.000 1.042 171 I CA -0.519 60.629 61.300 -0.253 0.000 1.067 171 I CB 1.804 39.701 38.000 -0.171 0.000 1.233 171 I HN -0.238 nan 8.210 nan 0.000 0.431 172 M N 5.904 125.155 119.600 -0.583 0.000 2.363 172 M HA 0.512 4.991 4.480 -0.001 0.000 0.343 172 M C -1.315 174.736 176.300 -0.416 0.000 1.165 172 M CA -0.852 53.989 55.300 -0.764 0.000 1.046 172 M CB 2.174 34.156 32.600 -1.030 0.000 1.648 172 M HN 0.434 nan 8.290 nan 0.000 0.452 173 L N 4.981 126.017 121.223 -0.312 0.000 2.319 173 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 173 L C -1.187 175.612 176.870 -0.118 0.000 1.005 173 L CA -0.069 54.684 54.840 -0.146 0.000 0.828 173 L CB 1.133 43.156 42.059 -0.059 0.000 1.227 173 L HN 0.628 nan 8.230 nan 0.000 0.415 174 R N 3.226 123.670 120.500 -0.094 0.000 2.393 174 R HA 0.597 4.936 4.340 -0.001 0.000 0.310 174 R C -0.710 175.611 176.300 0.035 0.000 0.968 174 R CA -0.686 55.379 56.100 -0.058 0.000 0.867 174 R CB 1.485 31.703 30.300 -0.137 0.000 1.124 174 R HN 0.557 nan 8.270 nan 0.000 0.450 175 T N 4.620 119.181 114.554 0.012 0.000 2.743 175 T HA 0.400 4.749 4.350 -0.001 0.000 0.292 175 T C 0.009 174.654 174.700 -0.091 0.000 0.972 175 T CA -0.503 61.526 62.100 -0.118 0.000 0.967 175 T CB 0.518 69.357 68.868 -0.049 0.000 0.926 175 T HN 0.216 nan 8.240 nan 0.000 0.459 176 L N 2.840 123.995 121.223 -0.113 0.000 2.334 176 L HA 0.622 4.961 4.340 -0.001 0.000 0.273 176 L C 0.103 176.953 176.870 -0.034 0.000 1.013 176 L CA -1.129 53.713 54.840 0.003 0.000 0.816 176 L CB 2.027 44.170 42.059 0.141 0.000 1.278 176 L HN 0.420 nan 8.230 nan 0.000 0.431 177 K N 1.779 122.180 120.400 0.001 0.000 2.307 177 K HA 0.607 4.927 4.320 -0.001 0.000 0.263 177 K C -1.576 175.038 176.600 0.023 0.000 0.973 177 K CA -0.492 55.803 56.287 0.014 0.000 0.846 177 K CB 1.675 34.184 32.500 0.014 0.000 1.100 177 K HN 0.372 nan 8.250 nan 0.000 0.438 178 V N 3.765 123.727 119.914 0.080 0.000 2.409 178 V HA 0.340 4.459 4.120 -0.001 0.000 0.291 178 V C -0.575 175.666 176.094 0.246 0.000 1.020 178 V CA -0.695 61.656 62.300 0.085 0.000 0.848 178 V CB 1.714 33.622 31.823 0.141 0.000 0.990 178 V HN 0.854 nan 8.190 nan 0.000 0.430 179 T N 5.896 120.515 114.554 0.108 0.000 2.792 179 T HA 0.687 5.036 4.350 -0.001 0.000 0.280 179 T C -1.068 173.563 174.700 -0.115 0.000 0.990 179 T CA -0.257 61.877 62.100 0.056 0.000 0.960 179 T CB 1.095 69.966 68.868 0.004 0.000 0.939 179 T HN 0.494 nan 8.240 nan 0.000 0.439 180 F N 2.606 122.244 119.950 -0.521 0.000 2.588 180 F HA 0.340 4.866 4.527 -0.001 0.000 0.318 180 F C 0.097 175.541 175.800 -0.593 0.000 1.155 180 F CA -0.777 56.667 58.000 -0.927 0.000 0.967 180 F CB 1.473 39.349 39.000 -1.872 0.000 1.236 180 F HN 0.665 nan 8.300 nan 0.000 0.455 181 Q N 5.591 124.743 119.800 -1.080 0.000 2.435 181 Q HA -0.290 4.049 4.340 -0.001 0.000 0.312 181 Q C 0.176 175.965 176.000 -0.351 0.000 1.333 181 Q CA 1.271 56.594 55.803 -0.799 0.000 0.883 181 Q CB -0.956 27.163 28.738 -1.032 0.000 1.170 181 Q HN 0.861 nan 8.270 nan 0.000 0.443 182 K N -2.238 118.014 120.400 -0.247 0.000 3.446 182 K HA -0.227 4.092 4.320 -0.001 0.000 0.312 182 K C -0.050 176.544 176.600 -0.010 0.000 1.329 182 K CA 1.489 57.711 56.287 -0.108 0.000 0.935 182 K CB -0.809 31.631 32.500 -0.099 0.000 1.281 182 K HN 0.616 nan 8.250 nan 0.000 0.457 183 E N 1.025 121.261 120.200 0.061 0.000 2.199 183 E HA 0.425 4.775 4.350 -0.001 0.000 0.269 183 E C -1.178 175.606 176.600 0.306 0.000 0.899 183 E CA -0.630 55.902 56.400 0.221 0.000 0.772 183 E CB 1.583 31.528 29.700 0.409 0.000 1.155 183 E HN 0.124 nan 8.360 nan 0.000 0.408 184 S N 3.100 118.944 115.700 0.241 0.000 2.500 184 S HA 0.565 5.034 4.470 -0.001 0.000 0.301 184 S C -0.666 174.052 174.600 0.196 0.000 1.092 184 S CA -0.793 57.546 58.200 0.232 0.000 1.030 184 S CB 1.331 64.602 63.200 0.117 0.000 1.031 184 S HN 0.440 nan 8.310 nan 0.000 0.483 185 R N 0.899 121.525 120.500 0.210 0.000 2.807 185 R HA 0.573 4.912 4.340 -0.001 0.000 0.276 185 R C -0.821 175.514 176.300 0.058 0.000 0.979 185 R CA -0.713 55.432 56.100 0.076 0.000 0.928 185 R CB 1.852 32.122 30.300 -0.050 0.000 1.191 185 R HN 0.513 nan 8.270 nan 0.000 0.471 186 S N 1.155 116.856 115.700 0.002 0.000 2.513 186 S HA 0.336 4.805 4.470 -0.001 0.000 0.276 186 S C -0.444 174.121 174.600 -0.060 0.000 1.254 186 S CA -0.566 57.588 58.200 -0.076 0.000 1.053 186 S CB 1.164 64.292 63.200 -0.120 0.000 0.958 186 S HN 0.223 nan 8.310 nan 0.000 0.491 187 V N 4.273 124.137 119.914 -0.084 0.000 2.577 187 V HA 0.360 4.480 4.120 -0.001 0.000 0.303 187 V C -1.344 174.705 176.094 -0.076 0.000 1.042 187 V CA -0.786 61.540 62.300 0.043 0.000 0.872 187 V CB 1.169 33.144 31.823 0.254 0.000 0.998 187 V HN 0.807 nan 8.190 nan 0.000 0.423 188 Y N 2.956 123.329 120.300 0.121 0.000 2.308 188 Y HA 0.520 5.070 4.550 -0.001 0.000 0.329 188 Y C 0.456 176.417 175.900 0.102 0.000 1.111 188 Y CA -0.091 58.062 58.100 0.089 0.000 1.179 188 Y CB 1.274 39.763 38.460 0.048 0.000 1.201 188 Y HN 0.536 nan 8.280 nan 0.000 0.483 189 Q N 4.284 124.207 119.800 0.206 0.000 2.325 189 Q HA 0.483 4.822 4.340 -0.001 0.000 0.270 189 Q C -1.937 174.070 176.000 0.012 0.000 1.020 189 Q CA -0.721 55.160 55.803 0.131 0.000 0.785 189 Q CB 1.258 30.070 28.738 0.123 0.000 1.259 189 Q HN 0.790 nan 8.270 nan 0.000 0.452 190 L N 3.290 124.517 121.223 0.007 0.000 2.295 190 L HA 0.466 4.805 4.340 -0.001 0.000 0.285 190 L C -0.289 176.519 176.870 -0.103 0.000 1.035 190 L CA -0.305 54.500 54.840 -0.058 0.000 0.806 190 L CB 1.809 43.863 42.059 -0.008 0.000 1.214 190 L HN 0.571 nan 8.230 nan 0.000 0.426 191 Q N 2.628 122.312 119.800 -0.193 0.000 2.310 191 Q HA 0.276 4.616 4.340 -0.001 0.000 0.270 191 Q C -1.658 174.269 176.000 -0.122 0.000 1.025 191 Q CA -0.765 54.919 55.803 -0.199 0.000 0.772 191 Q CB 1.862 30.371 28.738 -0.381 0.000 1.253 191 Q HN 0.548 nan 8.270 nan 0.000 0.450 192 Y N 4.558 124.816 120.300 -0.069 0.000 2.393 192 Y HA 0.083 4.632 4.550 -0.002 0.000 0.338 192 Y C 0.557 176.492 175.900 0.057 0.000 1.029 192 Y CA 0.140 58.267 58.100 0.044 0.000 1.239 192 Y CB 0.799 39.359 38.460 0.167 0.000 1.170 192 Y HN 0.720 nan 8.280 nan 0.000 0.515 193 M N 3.143 122.721 119.600 -0.038 0.000 2.382 193 M HA 0.081 4.560 4.480 -0.001 0.000 0.247 193 M C 0.852 177.267 176.300 0.192 0.000 1.104 193 M CA 0.506 55.856 55.300 0.084 0.000 1.030 193 M CB -0.280 32.382 32.600 0.104 0.000 1.424 193 M HN 0.682 nan 8.290 nan 0.000 0.486 194 S N -2.184 113.680 115.700 0.274 0.000 3.009 194 S HA 0.108 4.577 4.470 -0.001 0.000 0.254 194 S C -0.355 174.474 174.600 0.381 0.000 1.004 194 S CA -0.667 57.697 58.200 0.272 0.000 1.119 194 S CB -0.112 63.186 63.200 0.163 0.000 1.075 194 S HN 0.462 nan 8.310 nan 0.000 0.618 195 W N 5.451 126.943 121.300 0.320 0.000 2.397 195 W HA 0.267 4.927 4.660 -0.001 0.000 0.327 195 W C -2.605 173.931 176.519 0.028 0.000 1.421 195 W CA -1.406 55.995 57.345 0.092 0.000 1.288 195 W CB 0.483 29.902 29.460 -0.069 0.000 1.312 195 W HN 0.200 nan 8.180 nan 0.000 0.559 196 P HA 0.095 nan 4.420 nan 0.000 0.274 196 P C 0.399 177.811 177.300 0.187 0.000 1.231 196 P CA 0.684 63.855 63.100 0.118 0.000 0.790 196 P CB 0.600 32.287 31.700 -0.022 0.000 0.951 197 D N 0.792 121.263 120.400 0.117 0.000 2.144 197 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 197 D C 1.179 177.524 176.300 0.075 0.000 0.984 197 D CA 1.664 55.721 54.000 0.095 0.000 0.834 197 D CB -0.159 40.682 40.800 0.068 0.000 0.955 197 D HN 0.717 nan 8.370 nan 0.000 0.465 198 R N -1.113 119.420 120.500 0.054 0.000 2.534 198 R HA 0.728 5.067 4.340 -0.001 0.000 0.301 198 R C 0.952 177.257 176.300 0.009 0.000 0.961 198 R CA 0.370 56.490 56.100 0.033 0.000 0.871 198 R CB 0.492 30.802 30.300 0.018 0.000 1.170 198 R HN 1.732 nan 8.270 nan 0.000 0.446 199 G N -0.111 108.692 108.800 0.005 0.000 2.527 199 G HA2 0.211 4.170 3.960 -0.001 0.000 0.227 199 G HA3 0.211 4.170 3.960 -0.001 0.000 0.227 199 G C 0.038 174.868 174.900 -0.117 0.000 1.291 199 G CA 0.533 45.602 45.100 -0.052 0.000 0.904 199 G HN 2.175 nan 8.290 nan 0.000 0.577 200 V N -3.492 116.229 119.914 -0.321 0.000 3.141 200 V HA 0.898 5.017 4.120 -0.001 0.000 0.312 200 V C -2.482 173.091 176.094 -0.869 0.000 1.157 200 V CA -1.820 60.011 62.300 -0.781 0.000 1.041 200 V CB 1.482 32.759 31.823 -0.911 0.000 1.071 200 V HN 0.831 nan 8.190 nan 0.000 0.441 201 P HA 0.203 nan 4.420 nan 0.000 0.267 201 P C 0.877 177.954 177.300 -0.372 0.000 1.201 201 P CA 0.334 63.006 63.100 -0.713 0.000 0.775 201 P CB 0.534 31.817 31.700 -0.696 0.000 0.854 202 S N -0.468 115.126 115.700 -0.176 0.000 2.400 202 S HA -0.049 4.421 4.470 -0.001 0.000 0.232 202 S C 0.898 175.492 174.600 -0.009 0.000 1.025 202 S CA 1.473 59.626 58.200 -0.077 0.000 0.993 202 S CB -0.377 62.789 63.200 -0.057 0.000 0.808 202 S HN 0.762 nan 8.310 nan 0.000 0.478 203 S N -1.072 114.623 115.700 -0.008 0.000 2.570 203 S HA 0.479 4.949 4.470 -0.001 0.000 0.270 203 S C -3.105 171.507 174.600 0.019 0.000 1.149 203 S CA -1.192 57.003 58.200 -0.007 0.000 0.837 203 S CB 1.489 64.638 63.200 -0.085 0.000 1.124 203 S HN -0.141 nan 8.310 nan 0.000 0.465 204 P HA 0.171 nan 4.420 nan 0.000 0.241 204 P C 0.203 177.428 177.300 -0.125 0.000 1.191 204 P CA 0.652 63.596 63.100 -0.259 0.000 0.771 204 P CB -0.220 31.117 31.700 -0.606 0.000 0.929 205 D N -0.938 119.377 120.400 -0.141 0.000 2.104 205 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 205 D C 1.693 178.041 176.300 0.080 0.000 0.994 205 D CA 1.290 55.239 54.000 -0.085 0.000 0.830 205 D CB -0.618 40.087 40.800 -0.158 0.000 0.959 205 D HN 0.413 nan 8.370 nan 0.000 0.452 206 H N -0.739 118.378 119.070 0.078 0.000 2.428 206 H HA 0.055 4.610 4.556 -0.001 0.000 0.296 206 H C 2.032 177.474 175.328 0.189 0.000 1.062 206 H CA 0.430 56.535 56.048 0.096 0.000 1.350 206 H CB 0.066 29.856 29.762 0.047 0.000 1.403 206 H HN 0.092 nan 8.280 nan 0.000 0.533 207 M N 0.828 120.680 119.600 0.420 0.000 2.117 207 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 207 M C 1.757 178.166 176.300 0.182 0.000 1.065 207 M CA 1.469 56.995 55.300 0.377 0.000 1.114 207 M CB 0.011 32.791 32.600 0.301 0.000 1.361 207 M HN 0.261 nan 8.290 nan 0.000 0.408 208 L N 0.224 121.501 121.223 0.089 0.000 2.042 208 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 208 L C 2.773 179.679 176.870 0.060 0.000 1.076 208 L CA 1.306 56.167 54.840 0.035 0.000 0.749 208 L CB -0.928 41.123 42.059 -0.015 0.000 0.893 208 L HN 0.432 nan 8.230 nan 0.000 0.432 209 A N -0.442 122.433 122.820 0.091 0.000 1.908 209 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 209 A C 2.336 179.954 177.584 0.057 0.000 1.181 209 A CA 2.123 54.203 52.037 0.072 0.000 0.627 209 A CB -0.566 18.487 19.000 0.087 0.000 0.818 209 A HN 0.458 nan 8.150 nan 0.000 0.445 210 M N -0.416 119.240 119.600 0.094 0.000 2.086 210 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 210 M C 1.963 178.302 176.300 0.065 0.000 1.067 210 M CA 2.018 57.369 55.300 0.085 0.000 1.116 210 M CB -0.220 32.480 32.600 0.165 0.000 1.348 210 M HN 0.225 nan 8.290 nan 0.000 0.407 211 V N 0.899 120.856 119.914 0.072 0.000 2.343 211 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 211 V C 1.995 178.109 176.094 0.033 0.000 1.051 211 V CA 2.154 64.486 62.300 0.054 0.000 1.036 211 V CB -0.856 30.997 31.823 0.049 0.000 0.654 211 V HN 0.538 nan 8.190 nan 0.000 0.451 212 E N -0.103 120.112 120.200 0.024 0.000 2.058 212 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 212 E C 2.238 178.834 176.600 -0.007 0.000 0.997 212 E CA 1.587 57.992 56.400 0.007 0.000 0.801 212 E CB -0.150 29.554 29.700 0.007 0.000 0.746 212 E HN 0.578 nan 8.360 nan 0.000 0.450 213 E N 0.926 121.121 120.200 -0.009 0.000 2.072 213 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 213 E C 1.857 178.429 176.600 -0.046 0.000 0.985 213 E CA 1.316 57.694 56.400 -0.037 0.000 0.801 213 E CB -0.262 29.415 29.700 -0.039 0.000 0.750 213 E HN 0.228 nan 8.360 nan 0.000 0.452 214 A N 1.015 123.826 122.820 -0.014 0.000 1.908 214 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 214 A C 2.213 179.790 177.584 -0.012 0.000 1.181 214 A CA 1.671 53.706 52.037 -0.003 0.000 0.627 214 A CB -0.504 18.519 19.000 0.038 0.000 0.818 214 A HN 0.111 nan 8.150 nan 0.000 0.445 215 R N -0.536 119.961 120.500 -0.006 0.000 2.115 215 R HA -0.010 4.329 4.340 -0.001 0.000 0.230 215 R C 2.276 178.556 176.300 -0.034 0.000 1.111 215 R CA 1.180 57.274 56.100 -0.011 0.000 0.976 215 R CB -0.486 29.812 30.300 -0.003 0.000 0.870 215 R HN 0.591 nan 8.270 nan 0.000 0.445 216 R N 0.299 120.770 120.500 -0.049 0.000 2.081 216 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 216 R C 2.396 178.638 176.300 -0.096 0.000 1.131 216 R CA 1.072 57.132 56.100 -0.066 0.000 0.960 216 R CB -0.326 29.930 30.300 -0.074 0.000 0.856 216 R HN 0.154 nan 8.270 nan 0.000 0.436 217 L N 0.313 121.454 121.223 -0.137 0.000 2.156 217 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 217 L C 2.636 179.457 176.870 -0.082 0.000 1.095 217 L CA 0.933 55.650 54.840 -0.206 0.000 0.770 217 L CB -0.320 41.534 42.059 -0.341 0.000 0.914 217 L HN 0.130 nan 8.230 nan 0.000 0.439 218 Q N 0.664 120.440 119.800 -0.040 0.000 2.079 218 Q HA 0.018 4.357 4.340 -0.001 0.000 0.200 218 Q C 1.305 177.295 176.000 -0.015 0.000 0.974 218 Q CA 1.262 57.059 55.803 -0.009 0.000 0.840 218 Q CB -0.295 28.438 28.738 -0.007 0.000 0.898 218 Q HN 0.397 nan 8.270 nan 0.000 0.430 219 G N -0.985 107.799 108.800 -0.028 0.000 2.575 219 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.267 219 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.267 219 G C 0.164 175.049 174.900 -0.026 0.000 1.264 219 G CA 0.484 45.568 45.100 -0.026 0.000 0.935 219 G HN 0.975 nan 8.290 nan 0.000 0.568 220 S N -0.835 114.850 115.700 -0.024 0.000 2.624 220 S HA 0.867 5.336 4.470 -0.001 0.000 0.263 220 S C 1.419 176.003 174.600 -0.026 0.000 1.287 220 S CA 1.278 59.462 58.200 -0.027 0.000 0.990 220 S CB 0.799 63.984 63.200 -0.024 0.000 0.950 220 S HN 2.833 nan 8.310 nan 0.000 0.561 221 G N 0.204 108.985 108.800 -0.031 0.000 2.650 221 G HA2 0.120 4.079 3.960 -0.001 0.000 0.686 221 G HA3 0.120 4.079 3.960 -0.001 0.000 0.686 221 G C -2.108 172.769 174.900 -0.038 0.000 1.205 221 G CA -0.030 45.051 45.100 -0.030 0.000 0.781 221 G HN 0.676 nan 8.290 nan 0.000 0.648 222 P HA 0.175 nan 4.420 nan 0.000 0.261 222 P C 0.367 177.641 177.300 -0.043 0.000 1.268 222 P CA 0.207 63.277 63.100 -0.049 0.000 0.833 222 P CB 0.310 31.984 31.700 -0.043 0.000 1.231 223 E N 2.978 123.164 120.200 -0.024 0.000 2.414 223 E HA 0.102 4.451 4.350 -0.001 0.000 0.263 223 E C -1.975 174.615 176.600 -0.017 0.000 1.000 223 E CA -1.375 55.026 56.400 0.001 0.000 0.914 223 E CB -0.452 29.252 29.700 0.007 0.000 0.948 223 E HN 0.332 nan 8.360 nan 0.000 0.444 224 P HA 0.040 nan 4.420 nan 0.000 0.275 224 P C -0.527 176.766 177.300 -0.011 0.000 1.228 224 P CA -0.204 62.880 63.100 -0.028 0.000 0.786 224 P CB 0.684 32.409 31.700 0.041 0.000 0.927 225 L N 1.860 123.071 121.223 -0.019 0.000 2.416 225 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 225 L C 1.017 177.928 176.870 0.069 0.000 1.161 225 L CA -0.324 54.551 54.840 0.058 0.000 0.845 225 L CB 0.484 42.628 42.059 0.141 0.000 1.119 225 L HN 0.456 nan 8.230 nan 0.000 0.464 226 C N 5.121 124.445 119.300 0.042 0.000 2.255 226 C HA 0.635 5.094 4.460 -0.001 0.000 0.326 226 C C 0.030 175.066 174.990 0.076 0.000 1.258 226 C CA -0.423 58.596 59.018 0.001 0.000 1.676 226 C CB -0.167 27.514 27.740 -0.098 0.000 2.314 226 C HN 0.545 nan 8.230 nan 0.000 0.509 227 V N 7.087 127.048 119.914 0.077 0.000 2.540 227 V HA 0.648 4.767 4.120 -0.001 0.000 0.302 227 V C -0.375 175.778 176.094 0.098 0.000 1.035 227 V CA -0.282 62.055 62.300 0.062 0.000 0.873 227 V CB 1.658 33.495 31.823 0.023 0.000 0.992 227 V HN 1.026 nan 8.190 nan 0.000 0.428 228 H N 1.944 121.012 119.070 -0.003 0.000 3.037 228 H HA 0.838 5.393 4.556 -0.001 0.000 0.355 228 H C -0.276 175.029 175.328 -0.039 0.000 1.263 228 H CA -0.334 55.703 56.048 -0.018 0.000 1.129 228 H CB 1.404 31.179 29.762 0.022 0.000 1.861 228 H HN 0.801 nan 8.280 nan 0.000 0.546 229 C N -0.071 119.244 119.300 0.024 0.000 4.212 229 C HA 0.666 5.125 4.460 -0.001 0.000 0.235 229 C C 1.890 176.964 174.990 0.139 0.000 3.607 229 C CA 0.230 59.218 59.018 -0.050 0.000 1.820 229 C CB 0.975 28.594 27.740 -0.202 0.000 4.340 229 C HN 0.870 nan 8.230 nan 0.000 0.498 230 S N 0.417 116.163 115.700 0.077 0.000 2.327 230 S HA 0.129 4.598 4.470 -0.001 0.000 0.213 230 S C 1.982 176.723 174.600 0.236 0.000 1.032 230 S CA 1.554 59.854 58.200 0.167 0.000 0.960 230 S CB -0.878 62.439 63.200 0.195 0.000 0.900 230 S HN 1.155 nan 8.310 nan 0.000 0.469 231 A N -0.260 122.686 122.820 0.209 0.000 2.067 231 A HA 0.438 4.757 4.320 -0.001 0.000 0.217 231 A C 1.670 179.295 177.584 0.068 0.000 1.156 231 A CA 1.144 53.301 52.037 0.200 0.000 0.683 231 A CB -1.040 17.933 19.000 -0.046 0.000 0.808 231 A HN 1.487 nan 8.150 nan 0.000 0.455 232 G N -2.681 106.130 108.800 0.017 0.000 2.149 232 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.235 232 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.235 232 G C 0.489 175.351 174.900 -0.063 0.000 1.018 232 G CA 0.406 45.496 45.100 -0.017 0.000 0.728 232 G HN 0.588 nan 8.290 nan 0.000 0.508 233 C N -1.428 117.822 119.300 -0.084 0.000 2.926 233 C HA 0.614 5.074 4.460 -0.001 0.000 0.272 233 C C 2.996 177.929 174.990 -0.095 0.000 2.141 233 C CA 1.382 60.348 59.018 -0.086 0.000 1.841 233 C CB -0.390 27.301 27.740 -0.082 0.000 1.421 233 C HN 0.694 nan 8.230 nan 0.000 0.756 234 G N 0.782 109.512 108.800 -0.116 0.000 2.454 234 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.214 234 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.214 234 G C 1.647 176.446 174.900 -0.169 0.000 1.217 234 G CA 0.400 45.436 45.100 -0.107 0.000 0.799 234 G HN 0.535 nan 8.290 nan 0.000 0.538 235 R N -0.225 120.071 120.500 -0.339 0.000 2.092 235 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 235 R C 2.826 178.920 176.300 -0.343 0.000 1.119 235 R CA 1.552 57.317 56.100 -0.559 0.000 0.970 235 R CB -0.735 28.927 30.300 -1.064 0.000 0.864 235 R HN 0.262 nan 8.270 nan 0.000 0.440 236 T N 0.130 114.532 114.554 -0.253 0.000 2.720 236 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 236 T C 1.905 176.517 174.700 -0.147 0.000 1.037 236 T CA 1.645 63.642 62.100 -0.171 0.000 1.144 236 T CB -0.487 68.309 68.868 -0.120 0.000 0.864 236 T HN 0.568 nan 8.240 nan 0.000 0.444 237 G N 0.650 109.375 108.800 -0.125 0.000 2.422 237 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.218 237 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.218 237 G C 1.692 176.540 174.900 -0.086 0.000 1.140 237 G CA 0.686 45.722 45.100 -0.107 0.000 0.775 237 G HN 0.431 nan 8.290 nan 0.000 0.545 238 V N 0.945 120.833 119.914 -0.044 0.000 2.261 238 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 238 V C 2.913 178.997 176.094 -0.017 0.000 1.047 238 V CA 1.546 63.861 62.300 0.026 0.000 1.015 238 V CB -0.496 31.440 31.823 0.189 0.000 0.642 238 V HN 0.345 nan 8.190 nan 0.000 0.446 239 L N -0.782 120.417 121.223 -0.041 0.000 2.012 239 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 239 L C 2.640 179.437 176.870 -0.121 0.000 1.073 239 L CA 1.771 56.584 54.840 -0.044 0.000 0.748 239 L CB -0.702 41.332 42.059 -0.043 0.000 0.891 239 L HN 0.415 nan 8.230 nan 0.000 0.431 240 C N -0.913 118.242 119.300 -0.241 0.000 2.425 240 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 240 C C 2.913 177.680 174.990 -0.372 0.000 1.280 240 C CA 1.306 60.000 59.018 -0.540 0.000 1.744 240 C CB -0.893 26.428 27.740 -0.698 0.000 1.989 240 C HN 0.535 nan 8.230 nan 0.000 0.491 241 T N 0.761 115.190 114.554 -0.209 0.000 2.812 241 T HA -0.106 4.243 4.350 -0.001 0.000 0.264 241 T C 1.866 176.547 174.700 -0.032 0.000 1.042 241 T CA 1.339 63.368 62.100 -0.118 0.000 1.140 241 T CB -0.261 68.542 68.868 -0.109 0.000 0.870 241 T HN 0.353 nan 8.240 nan 0.000 0.445 242 V N 1.844 121.723 119.914 -0.058 0.000 2.343 242 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 242 V C 2.347 178.445 176.094 0.007 0.000 1.051 242 V CA 2.109 64.378 62.300 -0.052 0.000 1.036 242 V CB -0.612 31.171 31.823 -0.067 0.000 0.654 242 V HN 0.517 nan 8.190 nan 0.000 0.451 243 D N -1.354 119.066 120.400 0.033 0.000 2.117 243 D HA -0.246 4.393 4.640 -0.001 0.000 0.198 243 D C 2.047 178.454 176.300 0.180 0.000 0.982 243 D CA 1.366 55.432 54.000 0.109 0.000 0.828 243 D CB -0.234 40.682 40.800 0.193 0.000 0.967 243 D HN 0.515 nan 8.370 nan 0.000 0.464 244 Y N 0.358 120.706 120.300 0.080 0.000 2.081 244 Y HA -0.254 4.295 4.550 -0.002 0.000 0.280 244 Y C 2.134 178.068 175.900 0.056 0.000 1.163 244 Y CA 1.750 59.924 58.100 0.123 0.000 1.135 244 Y CB -0.310 38.203 38.460 0.087 0.000 0.970 244 Y HN -0.072 nan 8.280 nan 0.000 0.498 245 V N 0.681 120.750 119.914 0.258 0.000 2.407 245 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 245 V C 2.417 178.513 176.094 0.004 0.000 1.055 245 V CA 2.229 64.597 62.300 0.114 0.000 1.049 245 V CB -0.747 31.113 31.823 0.062 0.000 0.662 245 V HN 0.356 nan 8.190 nan 0.000 0.455 246 R N -0.365 120.141 120.500 0.011 0.000 2.092 246 R HA -0.155 4.184 4.340 -0.001 0.000 0.231 246 R C 2.425 178.706 176.300 -0.032 0.000 1.119 246 R CA 1.237 57.335 56.100 -0.003 0.000 0.970 246 R CB -0.109 30.193 30.300 0.003 0.000 0.864 246 R HN 0.456 nan 8.270 nan 0.000 0.440 247 Q N 0.558 120.330 119.800 -0.046 0.000 2.084 247 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 247 Q C 2.256 178.175 176.000 -0.135 0.000 0.978 247 Q CA 1.237 56.986 55.803 -0.090 0.000 0.844 247 Q CB -0.203 28.470 28.738 -0.108 0.000 0.898 247 Q HN 0.422 nan 8.270 nan 0.000 0.426 248 L N 0.086 121.203 121.223 -0.176 0.000 2.042 248 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 248 L C 2.396 179.165 176.870 -0.170 0.000 1.076 248 L CA 0.777 55.504 54.840 -0.188 0.000 0.749 248 L CB -0.568 41.367 42.059 -0.208 0.000 0.893 248 L HN 0.203 nan 8.230 nan 0.000 0.432 249 L N -0.145 120.990 121.223 -0.146 0.000 2.017 249 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 249 L C 2.278 179.078 176.870 -0.116 0.000 1.073 249 L CA 1.739 56.489 54.840 -0.150 0.000 0.745 249 L CB -0.346 41.682 42.059 -0.053 0.000 0.894 249 L HN 0.105 nan 8.230 nan 0.000 0.432 250 L N -0.988 120.184 121.223 -0.084 0.000 2.291 250 L HA -0.095 4.244 4.340 -0.001 0.000 0.214 250 L C 1.961 178.785 176.870 -0.075 0.000 1.120 250 L CA 1.325 56.124 54.840 -0.069 0.000 0.799 250 L CB -0.890 41.138 42.059 -0.052 0.000 0.925 250 L HN 0.482 nan 8.230 nan 0.000 0.446 251 T N -4.534 109.966 114.554 -0.089 0.000 3.144 251 T HA 0.043 4.392 4.350 -0.001 0.000 0.249 251 T C 0.740 175.387 174.700 -0.088 0.000 1.089 251 T CA -0.306 61.744 62.100 -0.084 0.000 0.989 251 T CB 0.253 69.068 68.868 -0.089 0.000 0.992 251 T HN 0.270 nan 8.240 nan 0.000 0.540 252 Q N 0.066 119.803 119.800 -0.105 0.000 2.503 252 Q HA -0.132 4.208 4.340 -0.001 0.000 0.267 252 Q C 0.034 175.967 176.000 -0.112 0.000 1.030 252 Q CA 0.749 56.485 55.803 -0.111 0.000 1.041 252 Q CB -2.297 26.391 28.738 -0.084 0.000 1.406 252 Q HN 0.531 nan 8.270 nan 0.000 0.524 253 M N 0.159 119.684 119.600 -0.125 0.000 2.869 253 M HA 0.290 4.769 4.480 -0.001 0.000 0.338 253 M C -0.022 176.200 176.300 -0.129 0.000 1.227 253 M CA -0.216 55.021 55.300 -0.105 0.000 0.946 253 M CB 0.317 32.863 32.600 -0.091 0.000 1.299 253 M HN 0.010 nan 8.290 nan 0.000 0.518 254 I N 4.161 124.612 120.570 -0.198 0.000 2.301 254 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 254 I C -1.923 174.131 176.117 -0.105 0.000 1.046 254 I CA -1.718 59.422 61.300 -0.266 0.000 1.282 254 I CB 0.544 38.229 38.000 -0.524 0.000 1.409 254 I HN 0.023 nan 8.210 nan 0.000 0.484 255 P HA 0.305 nan 4.420 nan 0.000 0.278 255 P C -2.213 175.160 177.300 0.121 0.000 1.258 255 P CA -1.602 61.542 63.100 0.073 0.000 0.811 255 P CB 0.355 32.120 31.700 0.108 0.000 1.063 256 P HA -0.124 nan 4.420 nan 0.000 0.222 256 P C 0.412 177.814 177.300 0.170 0.000 1.147 256 P CA 1.436 64.605 63.100 0.115 0.000 0.790 256 P CB -0.157 31.586 31.700 0.073 0.000 0.780 257 D N -1.232 119.269 120.400 0.168 0.000 2.491 257 D HA -0.010 4.629 4.640 -0.001 0.000 0.228 257 D C 0.174 176.611 176.300 0.228 0.000 1.183 257 D CA -1.199 52.905 54.000 0.174 0.000 0.827 257 D CB -1.371 39.497 40.800 0.113 0.000 0.989 257 D HN 0.013 nan 8.370 nan 0.000 0.494 258 F N 2.019 122.058 119.950 0.148 0.000 2.623 258 F HA 0.196 4.722 4.527 -0.002 0.000 0.383 258 F C 0.159 176.098 175.800 0.232 0.000 1.077 258 F CA -0.011 58.072 58.000 0.140 0.000 1.268 258 F CB 0.775 39.815 39.000 0.066 0.000 1.053 258 F HN -0.062 nan 8.300 nan 0.000 0.571 259 S N 7.138 122.423 115.700 -0.692 0.000 2.756 259 S HA 0.340 4.810 4.470 -0.001 0.000 0.303 259 S C 0.302 174.467 174.600 -0.726 0.000 1.135 259 S CA -0.901 57.050 58.200 -0.415 0.000 1.066 259 S CB 0.899 64.067 63.200 -0.055 0.000 1.008 259 S HN 0.815 nan 8.310 nan 0.000 0.482 260 L N 5.872 126.744 121.223 -0.584 0.000 2.141 260 L HA 0.194 4.533 4.340 -0.001 0.000 0.209 260 L C 1.637 178.513 176.870 0.009 0.000 1.094 260 L CA 1.763 56.373 54.840 -0.383 0.000 0.763 260 L CB -0.986 40.801 42.059 -0.453 0.000 0.908 260 L HN 0.863 nan 8.230 nan 0.000 0.437 261 F N 0.409 120.409 119.950 0.084 0.000 2.095 261 F HA -0.288 4.238 4.527 -0.001 0.000 0.298 261 F C 2.096 177.913 175.800 0.029 0.000 1.104 261 F CA 2.136 60.244 58.000 0.180 0.000 1.232 261 F CB -0.221 38.882 39.000 0.171 0.000 0.987 261 F HN 0.182 nan 8.300 nan 0.000 0.475 262 D N 0.010 120.520 120.400 0.184 0.000 2.144 262 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 262 D C 2.513 178.745 176.300 -0.113 0.000 0.978 262 D CA 1.412 55.441 54.000 0.048 0.000 0.833 262 D CB -0.505 40.339 40.800 0.074 0.000 0.961 262 D HN 0.261 nan 8.370 nan 0.000 0.470 263 V N 0.589 120.419 119.914 -0.140 0.000 2.307 263 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 263 V C 2.647 178.599 176.094 -0.236 0.000 1.045 263 V CA 1.049 63.216 62.300 -0.221 0.000 1.024 263 V CB -0.479 31.229 31.823 -0.193 0.000 0.651 263 V HN 0.057 nan 8.190 nan 0.000 0.449 264 V N -0.321 119.499 119.914 -0.157 0.000 2.343 264 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 264 V C 2.381 178.343 176.094 -0.219 0.000 1.051 264 V CA 1.907 64.136 62.300 -0.119 0.000 1.036 264 V CB -0.608 31.259 31.823 0.074 0.000 0.654 264 V HN 0.486 nan 8.190 nan 0.000 0.451 265 L N 0.306 121.322 121.223 -0.344 0.000 2.042 265 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 265 L C 2.403 179.080 176.870 -0.321 0.000 1.076 265 L CA 1.959 56.568 54.840 -0.386 0.000 0.749 265 L CB -0.804 40.969 42.059 -0.476 0.000 0.893 265 L HN 0.231 nan 8.230 nan 0.000 0.432 266 K N -1.213 119.021 120.400 -0.276 0.000 2.103 266 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 266 K C 2.067 178.515 176.600 -0.254 0.000 1.048 266 K CA 1.890 58.019 56.287 -0.263 0.000 0.930 266 K CB -0.260 32.117 32.500 -0.205 0.000 0.716 266 K HN 0.388 nan 8.250 nan 0.000 0.444 267 M N 0.193 119.655 119.600 -0.230 0.000 2.254 267 M HA -0.088 4.391 4.480 -0.001 0.000 0.265 267 M C 1.935 178.152 176.300 -0.139 0.000 1.066 267 M CA 1.116 56.311 55.300 -0.176 0.000 1.123 267 M CB -0.026 32.463 32.600 -0.184 0.000 1.388 267 M HN 0.006 nan 8.290 nan 0.000 0.425 268 R N 0.759 121.160 120.500 -0.164 0.000 2.193 268 R HA -0.096 4.243 4.340 -0.001 0.000 0.229 268 R C 1.445 177.652 176.300 -0.156 0.000 1.110 268 R CA 1.068 57.102 56.100 -0.109 0.000 0.988 268 R CB -0.369 29.850 30.300 -0.134 0.000 0.871 268 R HN 0.463 nan 8.270 nan 0.000 0.458 269 K N 0.073 120.196 120.400 -0.463 0.000 2.444 269 K HA -0.004 4.315 4.320 -0.001 0.000 0.193 269 K C 1.475 177.899 176.600 -0.294 0.000 1.024 269 K CA 0.450 56.146 56.287 -0.985 0.000 1.077 269 K CB 0.375 32.088 32.500 -1.311 0.000 0.833 269 K HN 0.248 nan 8.250 nan 0.000 0.517 270 Q N -0.445 119.348 119.800 -0.012 0.000 2.477 270 Q HA 0.112 4.451 4.340 -0.001 0.000 0.252 270 Q C 0.169 176.284 176.000 0.191 0.000 0.869 270 Q CA 0.042 55.923 55.803 0.130 0.000 0.969 270 Q CB 0.785 29.549 28.738 0.043 0.000 1.144 270 Q HN -0.099 nan 8.270 nan 0.000 0.577 271 R N 1.520 122.078 120.500 0.097 0.000 2.532 271 R HA 0.344 4.684 4.340 -0.001 0.000 0.297 271 R C -2.895 173.361 176.300 -0.074 0.000 0.984 271 R CA -2.430 53.646 56.100 -0.040 0.000 0.884 271 R CB 1.110 31.373 30.300 -0.060 0.000 1.182 271 R HN -0.192 nan 8.270 nan 0.000 0.442 272 P HA 0.025 nan 4.420 nan 0.000 0.264 272 P C -0.393 176.872 177.300 -0.058 0.000 1.183 272 P CA 0.914 63.876 63.100 -0.230 0.000 0.763 272 P CB 0.820 32.272 31.700 -0.413 0.000 0.807 273 A N 2.297 125.136 122.820 0.031 0.000 2.826 273 A HA -0.139 4.181 4.320 -0.001 0.000 0.274 273 A C 0.854 178.446 177.584 0.014 0.000 1.443 273 A CA 0.666 52.719 52.037 0.026 0.000 0.833 273 A CB -2.270 16.732 19.000 0.004 0.000 1.023 273 A HN 0.792 nan 8.150 nan 0.000 0.600 274 A N -0.157 122.663 122.820 -0.001 0.000 2.537 274 A HA 0.521 4.840 4.320 -0.001 0.000 0.260 274 A C 0.986 178.591 177.584 0.036 0.000 1.082 274 A CA 0.785 52.811 52.037 -0.018 0.000 0.765 274 A CB -0.454 18.517 19.000 -0.050 0.000 1.019 274 A HN 1.994 nan 8.150 nan 0.000 0.507 275 V N 2.218 122.159 119.914 0.045 0.000 3.964 275 V HA -0.218 3.901 4.120 -0.001 0.000 0.444 275 V C 1.082 177.301 176.094 0.207 0.000 0.680 275 V CA 1.302 63.672 62.300 0.118 0.000 1.854 275 V CB -2.267 29.674 31.823 0.197 0.000 2.264 275 V HN 1.182 nan 8.190 nan 0.000 0.491 276 Q N 2.173 122.049 119.800 0.126 0.000 2.297 276 Q HA 0.101 4.441 4.340 -0.001 0.000 0.203 276 Q C 1.033 177.182 176.000 0.248 0.000 0.931 276 Q CA 1.345 57.247 55.803 0.165 0.000 0.885 276 Q CB 0.648 29.411 28.738 0.041 0.000 0.991 276 Q HN 1.080 nan 8.270 nan 0.000 0.498 277 T N -3.590 110.970 114.554 0.009 0.000 2.916 277 T HA 0.242 4.591 4.350 -0.001 0.000 0.292 277 T C 0.488 174.771 174.700 -0.696 0.000 1.055 277 T CA -0.734 61.291 62.100 -0.125 0.000 1.009 277 T CB 1.627 70.472 68.868 -0.038 0.000 1.118 277 T HN 0.204 nan 8.240 nan 0.000 0.497 278 E N 0.703 120.582 120.200 -0.536 0.000 2.085 278 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 278 E C 2.254 178.726 176.600 -0.214 0.000 0.994 278 E CA 1.955 58.063 56.400 -0.486 0.000 0.801 278 E CB -0.397 29.286 29.700 -0.028 0.000 0.743 278 E HN 0.896 nan 8.360 nan 0.000 0.453 279 E N 0.863 120.998 120.200 -0.108 0.000 2.110 279 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 279 E C 1.781 178.394 176.600 0.023 0.000 0.988 279 E CA 1.547 57.933 56.400 -0.025 0.000 0.804 279 E CB -0.717 28.971 29.700 -0.020 0.000 0.745 279 E HN 0.492 nan 8.360 nan 0.000 0.458 280 Q N -1.710 118.088 119.800 -0.003 0.000 2.084 280 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 280 Q C 2.173 178.254 176.000 0.135 0.000 0.978 280 Q CA 1.569 57.441 55.803 0.115 0.000 0.844 280 Q CB -0.276 28.513 28.738 0.086 0.000 0.898 280 Q HN 0.746 nan 8.270 nan 0.000 0.426 281 Y N 1.255 121.445 120.300 -0.184 0.000 2.181 281 Y HA -0.184 4.365 4.550 -0.002 0.000 0.288 281 Y C 2.085 178.062 175.900 0.127 0.000 1.146 281 Y CA 1.489 59.544 58.100 -0.075 0.000 1.164 281 Y CB 0.114 38.401 38.460 -0.288 0.000 0.982 281 Y HN -0.074 nan 8.280 nan 0.000 0.515 282 R N -1.307 119.275 120.500 0.135 0.000 2.081 282 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 282 R C 2.177 178.587 176.300 0.184 0.000 1.131 282 R CA 1.652 57.823 56.100 0.119 0.000 0.960 282 R CB -0.824 29.528 30.300 0.088 0.000 0.856 282 R HN 0.376 nan 8.270 nan 0.000 0.436 283 F N 1.620 121.590 119.950 0.033 0.000 2.126 283 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 283 F C 1.994 177.804 175.800 0.016 0.000 1.096 283 F CA 1.236 59.255 58.000 0.032 0.000 1.255 283 F CB -0.368 38.621 39.000 -0.019 0.000 0.997 283 F HN -0.055 nan 8.300 nan 0.000 0.479 284 L N -0.465 120.747 121.223 -0.019 0.000 2.017 284 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 284 L C 2.116 178.848 176.870 -0.229 0.000 1.073 284 L CA 1.903 56.630 54.840 -0.188 0.000 0.745 284 L CB -1.373 40.608 42.059 -0.130 0.000 0.894 284 L HN 0.211 nan 8.230 nan 0.000 0.432 285 Y N -0.848 119.316 120.300 -0.226 0.000 2.151 285 Y HA -0.331 4.218 4.550 -0.001 0.000 0.284 285 Y C 2.897 178.764 175.900 -0.054 0.000 1.166 285 Y CA 2.210 60.225 58.100 -0.141 0.000 1.163 285 Y CB -0.446 37.931 38.460 -0.139 0.000 0.974 285 Y HN 0.422 nan 8.280 nan 0.000 0.511 286 H N -0.339 118.718 119.070 -0.022 0.000 2.353 286 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 286 H C 2.029 177.244 175.328 -0.189 0.000 1.090 286 H CA 2.118 58.119 56.048 -0.079 0.000 1.327 286 H CB -0.494 29.223 29.762 -0.075 0.000 1.383 286 H HN 0.256 nan 8.280 nan 0.000 0.508 287 T N 0.103 114.479 114.554 -0.296 0.000 2.708 287 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 287 T C 2.404 176.926 174.700 -0.298 0.000 1.037 287 T CA 1.492 63.346 62.100 -0.409 0.000 1.146 287 T CB -0.543 68.005 68.868 -0.532 0.000 0.865 287 T HN 0.132 nan 8.240 nan 0.000 0.435 288 V N 1.694 121.407 119.914 -0.334 0.000 2.358 288 V HA -0.128 3.991 4.120 -0.001 0.000 0.246 288 V C 2.910 178.679 176.094 -0.542 0.000 1.047 288 V CA 1.563 63.539 62.300 -0.540 0.000 1.035 288 V CB -1.226 30.210 31.823 -0.645 0.000 0.658 288 V HN 0.525 nan 8.190 nan 0.000 0.452 289 A N -0.424 122.287 122.820 -0.182 0.000 1.908 289 A HA -0.347 3.972 4.320 -0.001 0.000 0.218 289 A C 2.262 179.876 177.584 0.050 0.000 1.181 289 A CA 2.367 54.423 52.037 0.033 0.000 0.627 289 A CB -0.582 18.505 19.000 0.146 0.000 0.818 289 A HN 0.634 nan 8.150 nan 0.000 0.445 290 Q N -1.028 118.778 119.800 0.010 0.000 2.084 290 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 290 Q C 2.108 178.115 176.000 0.012 0.000 0.978 290 Q CA 1.719 57.529 55.803 0.012 0.000 0.844 290 Q CB -0.213 28.490 28.738 -0.059 0.000 0.898 290 Q HN 0.672 nan 8.270 nan 0.000 0.426 291 M N -0.524 119.051 119.600 -0.041 0.000 2.159 291 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 291 M C 1.228 177.668 176.300 0.233 0.000 1.063 291 M CA 1.141 56.464 55.300 0.038 0.000 1.110 291 M CB -0.038 32.545 32.600 -0.028 0.000 1.374 291 M HN 0.252 nan 8.290 nan 0.000 0.411 292 F N -0.213 119.727 119.950 -0.017 0.000 2.748 292 F HA 0.058 4.584 4.527 -0.002 0.000 0.299 292 F C 1.433 177.247 175.800 0.023 0.000 1.154 292 F CA -0.865 57.135 58.000 -0.001 0.000 1.446 292 F CB -1.177 37.854 39.000 0.052 0.000 1.112 292 F HN 0.236 nan 8.300 nan 0.000 0.584 293 C N 0.000 119.420 119.300 0.200 0.000 2.653 293 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 293 C CA 0.000 59.090 59.018 0.119 0.000 1.963 293 C CB 0.000 27.788 27.740 0.080 0.000 2.134 293 C HN 0.000 nan 8.230 nan 0.000 0.568