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 3eb4_1_A DATA FIRST_RESID 35 DATA SEQUENCE MLQFYRNLGK SGLRVSCLGL GTWVTFGGQI TDEMAEHLMT LAYDNGINLF DATA SEQUENCE DTAEVYAAGK AEVVLGNIIK KKGWRRSSLV ITTKIFWGGK AETERGLSRK DATA SEQUENCE HIIEGLKASL ERLQLEYVDV VFANRPDPNT PMEETVRAMT HVINQGMAMY DATA SEQUENCE WGTSRWSSME IMEAYSVARQ FNLIPPRCEQ AEYHMFQREK VEVQLPELFH DATA SEQUENCE KIGVGAMTWS PLACGIVSGK YDSGIPPYSR ASLKGYQWLK DKILSEEGRR DATA SEQUENCE QQAKLKELQA IAERLGCTLP QLAIAWCLRN EGVSSVLLGA SNAEQLMENI DATA SEQUENCE GAIQVLPKLS SSIVHEIDSI LGNKPYS 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.295 176.300 -0.008 0.000 1.140 35 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 35 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 36 L N 3.304 124.524 121.223 -0.004 0.000 2.416 36 L HA 0.426 4.765 4.340 -0.001 0.000 0.272 36 L C -0.440 176.439 176.870 0.014 0.000 1.161 36 L CA 0.924 55.761 54.840 -0.006 0.000 0.845 36 L CB 0.820 42.880 42.059 0.002 0.000 1.119 36 L HN 0.243 nan 8.230 nan 0.000 0.464 37 Q N 5.002 124.803 119.800 0.001 0.000 2.400 37 Q HA 0.101 4.440 4.340 -0.001 0.000 0.255 37 Q C 0.394 176.399 176.000 0.009 0.000 1.008 37 Q CA -0.214 55.608 55.803 0.031 0.000 0.841 37 Q CB 1.148 29.898 28.738 0.020 0.000 1.220 37 Q HN 0.839 nan 8.270 nan 0.000 0.474 38 F N 2.525 122.399 119.950 -0.126 0.000 2.154 38 F HA -0.204 4.322 4.527 -0.001 0.000 0.301 38 F C -0.145 175.414 175.800 -0.403 0.000 1.087 38 F CA 1.446 59.270 58.000 -0.293 0.000 1.274 38 F CB 0.327 39.080 39.000 -0.412 0.000 1.009 38 F HN 0.436 nan 8.300 nan 0.000 0.485 39 Y N 1.635 121.952 120.300 0.029 0.000 2.387 39 Y HA 0.520 5.069 4.550 -0.001 0.000 0.336 39 Y C 0.046 175.907 175.900 -0.065 0.000 1.067 39 Y CA -1.186 56.882 58.100 -0.054 0.000 1.114 39 Y CB 0.941 39.428 38.460 0.046 0.000 1.208 39 Y HN -0.107 nan 8.280 nan 0.000 0.458 40 R N 0.760 121.297 120.500 0.061 0.000 2.764 40 R HA 0.454 4.794 4.340 -0.001 0.000 0.270 40 R C -1.676 174.622 176.300 -0.003 0.000 1.014 40 R CA -1.099 55.005 56.100 0.006 0.000 0.904 40 R CB 0.748 31.010 30.300 -0.064 0.000 1.236 40 R HN 0.586 nan 8.270 nan 0.000 0.466 41 N N 0.248 118.942 118.700 -0.010 0.000 2.518 41 N HA 0.160 4.899 4.740 -0.001 0.000 0.266 41 N C -0.548 174.937 175.510 -0.043 0.000 1.196 41 N CA -0.466 52.572 53.050 -0.020 0.000 0.947 41 N CB 0.445 38.933 38.487 0.002 0.000 1.098 41 N HN 0.431 nan 8.380 nan 0.000 0.450 42 L N 2.772 123.949 121.223 -0.076 0.000 2.363 42 L HA 0.354 4.693 4.340 -0.001 0.000 0.286 42 L C 1.052 177.881 176.870 -0.068 0.000 1.106 42 L CA 0.749 55.534 54.840 -0.091 0.000 0.859 42 L CB -1.036 40.937 42.059 -0.143 0.000 1.223 42 L HN 0.800 nan 8.230 nan 0.000 0.446 43 G N 4.692 113.497 108.800 0.009 0.000 2.564 43 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.273 43 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.273 43 G C 0.147 175.136 174.900 0.150 0.000 1.242 43 G CA 0.252 45.442 45.100 0.150 0.000 0.951 43 G HN 0.648 nan 8.290 nan 0.000 0.564 44 K N 1.531 121.935 120.400 0.008 0.000 2.535 44 K HA 0.477 4.796 4.320 -0.001 0.000 0.242 44 K C 0.342 176.901 176.600 -0.067 0.000 1.210 44 K CA 0.505 56.758 56.287 -0.058 0.000 1.178 44 K CB 0.395 32.773 32.500 -0.204 0.000 1.778 44 K HN 0.776 nan 8.250 nan 0.000 0.372 45 S N -2.119 113.538 115.700 -0.073 0.000 2.704 45 S HA 0.474 4.943 4.470 -0.001 0.000 0.296 45 S C 0.879 175.436 174.600 -0.071 0.000 1.138 45 S CA -0.835 57.304 58.200 -0.103 0.000 0.875 45 S CB 1.623 64.653 63.200 -0.283 0.000 1.151 45 S HN 0.270 nan 8.310 nan 0.000 0.500 46 G N -0.398 108.385 108.800 -0.028 0.000 2.985 46 G HA2 0.238 4.198 3.960 -0.001 0.000 0.209 46 G HA3 0.238 4.198 3.960 -0.001 0.000 0.209 46 G C 0.103 174.999 174.900 -0.007 0.000 1.165 46 G CA -0.094 45.011 45.100 0.008 0.000 0.776 46 G HN 0.585 nan 8.290 nan 0.000 0.541 47 L N 2.030 123.190 121.223 -0.103 0.000 2.361 47 L HA 0.385 4.724 4.340 -0.001 0.000 0.278 47 L C -0.119 176.715 176.870 -0.059 0.000 1.113 47 L CA -0.639 54.144 54.840 -0.096 0.000 0.849 47 L CB 0.386 42.261 42.059 -0.306 0.000 1.155 47 L HN -0.066 nan 8.230 nan 0.000 0.452 48 R N 5.425 125.919 120.500 -0.010 0.000 2.229 48 R HA 0.537 4.876 4.340 -0.001 0.000 0.328 48 R C -0.842 175.487 176.300 0.048 0.000 1.009 48 R CA -0.508 55.598 56.100 0.011 0.000 0.864 48 R CB 1.206 31.500 30.300 -0.010 0.000 1.085 48 R HN 0.568 nan 8.270 nan 0.000 0.453 49 V N -0.813 119.136 119.914 0.058 0.000 2.864 49 V HA 0.581 4.700 4.120 -0.001 0.000 0.314 49 V C 0.398 176.520 176.094 0.046 0.000 1.073 49 V CA -1.102 61.234 62.300 0.060 0.000 0.956 49 V CB 1.984 33.797 31.823 -0.015 0.000 1.023 49 V HN 0.762 nan 8.190 nan 0.000 0.435 50 S N 1.197 116.873 115.700 -0.039 0.000 2.576 50 S HA 0.086 4.556 4.470 -0.001 0.000 0.276 50 S C 1.364 175.626 174.600 -0.563 0.000 1.339 50 S CA -0.026 57.858 58.200 -0.525 0.000 1.039 50 S CB 0.610 63.525 63.200 -0.475 0.000 0.902 50 S HN 1.866 nan 8.310 nan 0.000 0.516 51 C N 2.086 120.890 119.300 -0.826 0.000 2.430 51 C HA 0.268 4.727 4.460 -0.001 0.000 0.288 51 C C 0.606 175.376 174.990 -0.366 0.000 1.448 51 C CA -0.467 58.250 59.018 -0.501 0.000 1.784 51 C CB -1.777 25.677 27.740 -0.475 0.000 1.776 51 C HN 0.711 nan 8.230 nan 0.000 0.547 52 L N 0.760 121.729 121.223 -0.423 0.000 2.386 52 L HA 0.728 5.067 4.340 -0.001 0.000 0.271 52 L C 0.459 177.193 176.870 -0.227 0.000 0.993 52 L CA 0.110 54.812 54.840 -0.231 0.000 0.819 52 L CB 1.800 43.772 42.059 -0.146 0.000 1.294 52 L HN 0.345 nan 8.230 nan 0.000 0.414 53 G N 1.742 110.441 108.800 -0.170 0.000 2.714 53 G HA2 0.682 4.641 3.960 -0.001 0.000 0.292 53 G HA3 0.682 4.641 3.960 -0.001 0.000 0.292 53 G C -2.072 172.719 174.900 -0.182 0.000 1.308 53 G CA -0.525 44.433 45.100 -0.238 0.000 0.964 53 G HN 0.330 nan 8.290 nan 0.000 0.484 54 L N 0.883 121.948 121.223 -0.264 0.000 2.349 54 L HA 0.778 5.118 4.340 -0.001 0.000 0.278 54 L C 0.527 177.409 176.870 0.019 0.000 0.996 54 L CA -0.318 54.490 54.840 -0.054 0.000 0.825 54 L CB 1.368 43.470 42.059 0.072 0.000 1.243 54 L HN 0.752 nan 8.230 nan 0.000 0.412 55 G N 1.551 110.385 108.800 0.057 0.000 2.522 55 G HA2 0.470 4.430 3.960 -0.001 0.000 0.304 55 G HA3 0.470 4.430 3.960 -0.001 0.000 0.304 55 G C 0.238 175.115 174.900 -0.039 0.000 1.210 55 G CA 0.244 45.382 45.100 0.063 0.000 0.960 55 G HN 0.748 nan 8.290 nan 0.000 0.497 56 T N -3.937 110.594 114.554 -0.039 0.000 3.111 56 T HA 0.085 4.434 4.350 -0.001 0.000 0.284 56 T C 0.070 174.776 174.700 0.011 0.000 0.983 56 T CA -0.503 61.482 62.100 -0.192 0.000 0.900 56 T CB -0.107 68.514 68.868 -0.411 0.000 1.132 56 T HN 0.421 nan 8.240 nan 0.000 0.531 57 W N 2.913 123.968 121.300 -0.408 0.000 2.210 57 W HA 0.402 5.061 4.660 -0.001 0.000 0.330 57 W C 0.902 177.246 176.519 -0.292 0.000 1.334 57 W CA -0.006 56.839 57.345 -0.834 0.000 1.227 57 W CB 0.103 29.062 29.460 -0.835 0.000 1.178 57 W HN 0.117 nan 8.180 nan 0.000 0.560 58 V N 2.200 121.836 119.914 -0.463 0.000 0.481 58 V HA -0.518 3.601 4.120 -0.001 0.000 0.092 58 V C 2.022 178.025 176.094 -0.152 0.000 2.400 58 V CA 3.207 65.247 62.300 -0.434 0.000 3.646 58 V CB -2.316 29.012 31.823 -0.825 0.000 0.927 58 V HN 0.840 nan 8.190 nan 0.000 0.973 59 T N -1.627 112.902 114.554 -0.041 0.000 2.643 59 T HA 0.047 4.396 4.350 -0.001 0.000 0.256 59 T C 0.577 175.407 174.700 0.218 0.000 1.061 59 T CA 1.348 63.510 62.100 0.103 0.000 1.163 59 T CB -0.388 68.606 68.868 0.209 0.000 0.865 59 T HN 0.298 nan 8.240 nan 0.000 0.407 60 F N 3.023 123.007 119.950 0.056 0.000 2.608 60 F HA 0.432 4.959 4.527 -0.001 0.000 0.380 60 F C 1.942 177.801 175.800 0.098 0.000 1.083 60 F CA 0.200 58.257 58.000 0.095 0.000 1.266 60 F CB -0.543 38.545 39.000 0.145 0.000 1.076 60 F HN 0.625 nan 8.300 nan 0.000 0.574 61 G N 2.014 110.922 108.800 0.180 0.000 2.200 61 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.267 61 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.267 61 G C 0.777 175.747 174.900 0.116 0.000 0.993 61 G CA 0.605 45.790 45.100 0.141 0.000 0.701 61 G HN 1.259 nan 8.290 nan 0.000 0.524 62 G N -1.459 107.400 108.800 0.098 0.000 2.573 62 G HA2 0.340 4.299 3.960 -0.001 0.000 0.178 62 G HA3 0.340 4.299 3.960 -0.001 0.000 0.178 62 G C 0.980 175.895 174.900 0.026 0.000 1.706 62 G CA 1.154 46.295 45.100 0.069 0.000 0.760 62 G HN 0.511 nan 8.290 nan 0.000 0.778 63 Q N 0.203 120.000 119.800 -0.007 0.000 2.124 63 Q HA 0.036 4.375 4.340 -0.001 0.000 0.202 63 Q C 1.144 177.134 176.000 -0.016 0.000 0.977 63 Q CA 0.935 56.718 55.803 -0.035 0.000 0.850 63 Q CB -0.303 28.375 28.738 -0.099 0.000 0.901 63 Q HN 0.609 nan 8.270 nan 0.000 0.429 64 I N -1.382 119.177 120.570 -0.018 0.000 2.822 64 I HA 0.455 4.624 4.170 -0.001 0.000 0.312 64 I C 0.149 176.234 176.117 -0.054 0.000 1.011 64 I CA -1.018 60.261 61.300 -0.035 0.000 1.105 64 I CB 1.735 39.704 38.000 -0.051 0.000 1.291 64 I HN -0.106 nan 8.210 nan 0.000 0.474 65 T N -0.710 113.811 114.554 -0.056 0.000 2.828 65 T HA 0.182 4.531 4.350 -0.001 0.000 0.290 65 T C 0.510 175.147 174.700 -0.105 0.000 1.019 65 T CA -0.266 61.799 62.100 -0.059 0.000 1.031 65 T CB 0.987 69.829 68.868 -0.042 0.000 1.001 65 T HN 0.658 nan 8.240 nan 0.000 0.531 66 D N 0.622 120.968 120.400 -0.090 0.000 2.218 66 D HA -0.031 4.608 4.640 -0.001 0.000 0.204 66 D C 1.908 178.143 176.300 -0.108 0.000 0.976 66 D CA 1.037 54.966 54.000 -0.118 0.000 0.853 66 D CB -0.155 40.606 40.800 -0.064 0.000 0.939 66 D HN 0.692 nan 8.370 nan 0.000 0.481 67 E N 0.021 120.178 120.200 -0.071 0.000 2.047 67 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 67 E C 1.853 178.435 176.600 -0.029 0.000 0.987 67 E CA 0.642 57.014 56.400 -0.046 0.000 0.799 67 E CB -0.239 29.436 29.700 -0.041 0.000 0.752 67 E HN 0.170 nan 8.360 nan 0.000 0.449 68 M N 0.493 120.067 119.600 -0.043 0.000 2.159 68 M HA -0.016 4.464 4.480 -0.001 0.000 0.263 68 M C 1.959 178.233 176.300 -0.043 0.000 1.063 68 M CA 1.740 57.037 55.300 -0.005 0.000 1.110 68 M CB -0.431 32.157 32.600 -0.021 0.000 1.374 68 M HN 0.093 nan 8.290 nan 0.000 0.411 69 A N -0.457 122.228 122.820 -0.225 0.000 1.902 69 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 69 A C 2.178 179.652 177.584 -0.183 0.000 1.181 69 A CA 2.049 53.775 52.037 -0.519 0.000 0.623 69 A CB -1.022 17.348 19.000 -1.049 0.000 0.818 69 A HN 0.702 nan 8.150 nan 0.000 0.443 70 E N -1.261 118.895 120.200 -0.074 0.000 2.077 70 E HA -0.291 4.058 4.350 -0.001 0.000 0.193 70 E C 1.931 178.622 176.600 0.152 0.000 0.989 70 E CA 1.452 57.877 56.400 0.043 0.000 0.800 70 E CB -0.234 29.471 29.700 0.008 0.000 0.746 70 E HN 0.786 nan 8.360 nan 0.000 0.452 71 H N 0.503 119.598 119.070 0.042 0.000 2.353 71 H HA -0.056 4.499 4.556 -0.001 0.000 0.300 71 H C 2.056 177.466 175.328 0.137 0.000 1.090 71 H CA 1.721 57.817 56.048 0.080 0.000 1.327 71 H CB -0.260 29.528 29.762 0.043 0.000 1.383 71 H HN 0.136 nan 8.280 nan 0.000 0.508 72 L N -0.605 120.656 121.223 0.064 0.000 2.046 72 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 72 L C 2.747 179.745 176.870 0.212 0.000 1.077 72 L CA 1.730 56.618 54.840 0.079 0.000 0.747 72 L CB -0.433 41.733 42.059 0.178 0.000 0.896 72 L HN 0.377 nan 8.230 nan 0.000 0.432 73 M N -0.626 119.169 119.600 0.326 0.000 2.175 73 M HA -0.174 4.306 4.480 -0.001 0.000 0.264 73 M C 2.170 178.705 176.300 0.393 0.000 1.063 73 M CA 1.748 57.305 55.300 0.428 0.000 1.119 73 M CB -0.091 32.755 32.600 0.411 0.000 1.377 73 M HN 0.118 nan 8.290 nan 0.000 0.415 74 T N 1.384 116.168 114.554 0.382 0.000 2.708 74 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 74 T C 1.725 176.583 174.700 0.264 0.000 1.037 74 T CA 1.550 63.906 62.100 0.427 0.000 1.146 74 T CB -0.411 68.668 68.868 0.351 0.000 0.865 74 T HN 0.383 nan 8.240 nan 0.000 0.435 75 L N 0.729 122.017 121.223 0.107 0.000 2.012 75 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 75 L C 3.072 180.011 176.870 0.115 0.000 1.073 75 L CA 1.343 56.210 54.840 0.044 0.000 0.748 75 L CB -0.762 41.238 42.059 -0.097 0.000 0.891 75 L HN 0.257 nan 8.230 nan 0.000 0.431 76 A N -0.555 122.374 122.820 0.182 0.000 1.851 76 A HA -0.313 4.006 4.320 -0.001 0.000 0.216 76 A C 2.198 179.904 177.584 0.203 0.000 1.195 76 A CA 1.852 54.011 52.037 0.204 0.000 0.622 76 A CB -1.137 18.060 19.000 0.328 0.000 0.831 76 A HN 0.440 nan 8.150 nan 0.000 0.444 77 Y N 1.100 121.474 120.300 0.124 0.000 2.114 77 Y HA -0.263 4.286 4.550 -0.001 0.000 0.282 77 Y C 1.825 177.698 175.900 -0.046 0.000 1.165 77 Y CA 2.294 60.355 58.100 -0.066 0.000 1.148 77 Y CB -0.192 37.895 38.460 -0.621 0.000 0.972 77 Y HN 0.371 nan 8.280 nan 0.000 0.504 78 D N -0.400 120.093 120.400 0.155 0.000 2.263 78 D HA -0.147 4.492 4.640 -0.001 0.000 0.208 78 D C 0.957 177.254 176.300 -0.005 0.000 0.971 78 D CA 1.003 55.062 54.000 0.098 0.000 0.867 78 D CB -0.308 40.587 40.800 0.158 0.000 0.929 78 D HN 0.452 nan 8.370 nan 0.000 0.492 79 N N -0.459 118.235 118.700 -0.011 0.000 2.276 79 N HA 0.117 4.856 4.740 -0.001 0.000 0.212 79 N C 1.102 176.537 175.510 -0.126 0.000 1.127 79 N CA 0.508 53.521 53.050 -0.061 0.000 0.834 79 N CB 1.430 39.908 38.487 -0.014 0.000 1.014 79 N HN 0.196 nan 8.380 nan 0.000 0.491 80 G N 0.958 109.691 108.800 -0.112 0.000 2.194 80 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.236 80 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.236 80 G C 0.201 175.234 174.900 0.221 0.000 0.987 80 G CA -0.419 44.672 45.100 -0.016 0.000 0.635 80 G HN 0.317 nan 8.290 nan 0.000 0.520 81 I N 2.321 122.964 120.570 0.122 0.000 2.587 81 I HA 0.125 4.294 4.170 -0.001 0.000 0.284 81 I C 1.272 177.381 176.117 -0.014 0.000 1.134 81 I CA 0.444 61.758 61.300 0.023 0.000 1.410 81 I CB 0.719 38.665 38.000 -0.090 0.000 1.392 81 I HN 0.383 nan 8.210 nan 0.000 0.545 82 N N 6.372 125.078 118.700 0.009 0.000 2.184 82 N HA 0.054 4.793 4.740 -0.001 0.000 0.206 82 N C -0.311 175.244 175.510 0.075 0.000 1.151 82 N CA -0.249 52.889 53.050 0.145 0.000 0.878 82 N CB 0.363 38.952 38.487 0.170 0.000 1.014 82 N HN 0.403 nan 8.380 nan 0.000 0.512 83 L N 0.923 121.973 121.223 -0.289 0.000 2.287 83 L HA 0.598 4.937 4.340 -0.001 0.000 0.287 83 L C -1.695 174.797 176.870 -0.630 0.000 1.022 83 L CA -0.642 54.047 54.840 -0.252 0.000 0.814 83 L CB 0.314 42.284 42.059 -0.148 0.000 1.217 83 L HN -0.054 nan 8.230 nan 0.000 0.420 84 F N 3.238 123.244 119.950 0.092 0.000 2.536 84 F HA 0.420 4.946 4.527 -0.001 0.000 0.322 84 F C -0.208 175.635 175.800 0.072 0.000 1.144 84 F CA -0.860 57.181 58.000 0.069 0.000 0.924 84 F CB 1.726 40.772 39.000 0.077 0.000 1.181 84 F HN 0.443 nan 8.300 nan 0.000 0.438 85 D N 1.289 121.788 120.400 0.164 0.000 2.185 85 D HA 0.659 5.298 4.640 -0.001 0.000 0.247 85 D C -0.450 175.944 176.300 0.157 0.000 1.027 85 D CA 0.095 54.181 54.000 0.142 0.000 0.861 85 D CB 1.907 42.757 40.800 0.083 0.000 1.202 85 D HN 0.582 nan 8.370 nan 0.000 0.453 86 T N 0.865 115.501 114.554 0.136 0.000 2.626 86 T HA 0.823 5.172 4.350 -0.001 0.000 0.299 86 T C -1.919 172.653 174.700 -0.212 0.000 1.181 86 T CA -0.094 62.080 62.100 0.124 0.000 1.053 86 T CB 0.804 69.748 68.868 0.127 0.000 1.566 86 T HN 0.649 nan 8.240 nan 0.000 0.486 87 A N 0.290 122.813 122.820 -0.496 0.000 2.605 87 A HA 0.589 4.908 4.320 -0.001 0.000 0.294 87 A C 0.564 177.992 177.584 -0.261 0.000 1.062 87 A CA 0.273 51.983 52.037 -0.545 0.000 0.682 87 A CB 0.958 19.285 19.000 -1.121 0.000 1.278 87 A HN 0.960 nan 8.150 nan 0.000 0.410 88 E N 1.017 121.181 120.200 -0.059 0.000 2.204 88 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 88 E C 1.168 177.837 176.600 0.116 0.000 0.990 88 E CA 1.676 58.113 56.400 0.061 0.000 0.821 88 E CB -0.074 29.693 29.700 0.112 0.000 0.750 88 E HN 0.504 nan 8.360 nan 0.000 0.477 89 V N 0.559 120.543 119.914 0.117 0.000 2.871 89 V HA -0.077 4.042 4.120 -0.001 0.000 0.256 89 V C 0.056 176.333 176.094 0.305 0.000 1.082 89 V CA 0.367 62.800 62.300 0.222 0.000 1.105 89 V CB -0.533 31.470 31.823 0.299 0.000 0.713 89 V HN 0.201 nan 8.190 nan 0.000 0.473 90 Y N 0.906 121.324 120.300 0.197 0.000 2.745 90 Y HA 0.369 4.918 4.550 -0.001 0.000 0.335 90 Y C 1.186 177.209 175.900 0.204 0.000 1.212 90 Y CA -0.334 57.908 58.100 0.237 0.000 1.535 90 Y CB -0.954 37.658 38.460 0.253 0.000 1.220 90 Y HN 0.382 nan 8.280 nan 0.000 0.531 91 A N 3.204 126.234 122.820 0.351 0.000 2.745 91 A HA -0.018 4.301 4.320 -0.001 0.000 0.296 91 A C 1.341 179.044 177.584 0.198 0.000 1.500 91 A CA 1.049 53.228 52.037 0.238 0.000 0.766 91 A CB -1.953 17.182 19.000 0.225 0.000 1.030 91 A HN 2.171 nan 8.150 nan 0.000 0.489 92 A N -2.024 120.913 122.820 0.194 0.000 2.748 92 A HA 0.311 4.630 4.320 -0.001 0.000 0.297 92 A C 1.686 179.360 177.584 0.150 0.000 1.508 92 A CA 1.735 53.866 52.037 0.157 0.000 0.799 92 A CB -1.881 17.193 19.000 0.122 0.000 1.011 92 A HN 3.153 nan 8.150 nan 0.000 0.500 93 G N -1.833 107.070 108.800 0.172 0.000 2.254 93 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.225 93 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.225 93 G C 0.897 175.890 174.900 0.155 0.000 1.003 93 G CA 0.992 46.181 45.100 0.149 0.000 0.622 93 G HN 0.937 nan 8.290 nan 0.000 0.507 94 K N 0.797 121.296 120.400 0.164 0.000 2.147 94 K HA 0.192 4.511 4.320 -0.001 0.000 0.205 94 K C 2.927 179.652 176.600 0.208 0.000 1.049 94 K CA 1.424 57.808 56.287 0.161 0.000 0.936 94 K CB -0.232 32.355 32.500 0.144 0.000 0.722 94 K HN 0.562 nan 8.250 nan 0.000 0.446 95 A N 1.875 124.857 122.820 0.270 0.000 1.908 95 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 95 A C 1.905 179.665 177.584 0.293 0.000 1.181 95 A CA 1.572 53.818 52.037 0.349 0.000 0.627 95 A CB -0.366 18.891 19.000 0.429 0.000 0.818 95 A HN 0.316 nan 8.150 nan 0.000 0.445 96 E N -0.421 119.908 120.200 0.215 0.000 2.106 96 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 96 E C 1.969 178.658 176.600 0.147 0.000 0.984 96 E CA 1.156 57.652 56.400 0.160 0.000 0.806 96 E CB -0.264 29.506 29.700 0.117 0.000 0.750 96 E HN 0.411 nan 8.360 nan 0.000 0.458 97 V N 0.980 120.979 119.914 0.141 0.000 2.343 97 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 97 V C 2.327 178.494 176.094 0.122 0.000 1.051 97 V CA 1.336 63.702 62.300 0.110 0.000 1.036 97 V CB -0.351 31.529 31.823 0.095 0.000 0.654 97 V HN 0.133 nan 8.190 nan 0.000 0.451 98 V N -0.353 119.664 119.914 0.172 0.000 2.307 98 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 98 V C 2.365 178.604 176.094 0.242 0.000 1.045 98 V CA 1.995 64.403 62.300 0.180 0.000 1.024 98 V CB -0.580 31.365 31.823 0.203 0.000 0.651 98 V HN 0.509 nan 8.190 nan 0.000 0.449 99 L N 1.462 122.892 121.223 0.345 0.000 2.042 99 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 99 L C 2.328 179.289 176.870 0.152 0.000 1.076 99 L CA 2.504 57.525 54.840 0.302 0.000 0.749 99 L CB -1.339 40.841 42.059 0.202 0.000 0.893 99 L HN 0.274 nan 8.230 nan 0.000 0.432 100 G N -0.918 107.949 108.800 0.112 0.000 2.422 100 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 100 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 100 G C 1.439 176.353 174.900 0.024 0.000 1.146 100 G CA 0.759 45.893 45.100 0.056 0.000 0.769 100 G HN 0.452 nan 8.290 nan 0.000 0.547 101 N N 0.771 119.491 118.700 0.032 0.000 2.084 101 N HA -0.046 4.693 4.740 -0.001 0.000 0.190 101 N C 2.250 177.730 175.510 -0.049 0.000 1.030 101 N CA 0.805 53.850 53.050 -0.007 0.000 0.849 101 N CB -0.291 38.198 38.487 0.004 0.000 1.012 101 N HN 0.351 nan 8.380 nan 0.000 0.423 102 I N 1.107 121.662 120.570 -0.025 0.000 2.163 102 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 102 I C 2.084 178.062 176.117 -0.232 0.000 1.085 102 I CA 0.946 62.191 61.300 -0.093 0.000 1.347 102 I CB -0.261 37.757 38.000 0.030 0.000 1.044 102 I HN 0.050 nan 8.210 nan 0.000 0.408 103 I N 0.661 121.165 120.570 -0.111 0.000 2.163 103 I HA -0.354 3.815 4.170 -0.001 0.000 0.243 103 I C 2.678 178.670 176.117 -0.210 0.000 1.085 103 I CA 1.610 62.840 61.300 -0.117 0.000 1.347 103 I CB -0.413 37.598 38.000 0.017 0.000 1.044 103 I HN 0.227 nan 8.210 nan 0.000 0.408 104 K N 1.311 121.625 120.400 -0.142 0.000 2.025 104 K HA -0.247 4.072 4.320 -0.001 0.000 0.207 104 K C 2.255 178.742 176.600 -0.188 0.000 1.049 104 K CA 1.589 57.797 56.287 -0.132 0.000 0.933 104 K CB -0.037 32.415 32.500 -0.080 0.000 0.714 104 K HN 0.111 nan 8.250 nan 0.000 0.438 105 K N 0.513 120.787 120.400 -0.211 0.000 2.026 105 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 105 K C 1.815 178.210 176.600 -0.343 0.000 1.048 105 K CA 1.378 57.530 56.287 -0.225 0.000 0.929 105 K CB 0.114 32.501 32.500 -0.188 0.000 0.713 105 K HN -0.051 nan 8.250 nan 0.000 0.439 106 K N -0.491 119.559 120.400 -0.584 0.000 2.211 106 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 106 K C 1.273 177.405 176.600 -0.781 0.000 1.050 106 K CA 1.103 56.840 56.287 -0.915 0.000 0.945 106 K CB -0.322 30.973 32.500 -2.010 0.000 0.732 106 K HN 0.554 nan 8.250 nan 0.000 0.451 107 G N 1.323 109.799 108.800 -0.539 0.000 2.179 107 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.257 107 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.257 107 G C -0.122 174.679 174.900 -0.166 0.000 1.010 107 G CA 0.113 45.043 45.100 -0.282 0.000 0.736 107 G HN 0.129 nan 8.290 nan 0.000 0.513 108 W N 0.588 121.795 121.300 -0.156 0.000 2.209 108 W HA 0.318 4.977 4.660 -0.001 0.000 0.344 108 W C 1.185 177.673 176.519 -0.052 0.000 1.285 108 W CA -0.531 56.714 57.345 -0.167 0.000 1.267 108 W CB 0.219 29.426 29.460 -0.422 0.000 1.167 108 W HN 0.174 nan 8.180 nan 0.000 0.574 109 R N 1.831 122.488 120.500 0.262 0.000 2.522 109 R HA -0.018 4.321 4.340 -0.001 0.000 0.284 109 R C 1.494 177.905 176.300 0.185 0.000 1.032 109 R CA -0.332 55.877 56.100 0.182 0.000 1.049 109 R CB 0.439 30.840 30.300 0.169 0.000 0.956 109 R HN 0.276 nan 8.270 nan 0.000 0.422 110 R N 2.149 122.728 120.500 0.133 0.000 2.127 110 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 110 R C 1.740 178.138 176.300 0.163 0.000 1.134 110 R CA 2.240 58.411 56.100 0.118 0.000 0.975 110 R CB -0.249 30.081 30.300 0.050 0.000 0.865 110 R HN 0.742 nan 8.270 nan 0.000 0.447 111 S N -1.010 114.787 115.700 0.162 0.000 2.507 111 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 111 S C 1.586 176.278 174.600 0.153 0.000 0.988 111 S CA 0.774 59.070 58.200 0.161 0.000 0.944 111 S CB -0.262 63.014 63.200 0.128 0.000 0.762 111 S HN 0.434 nan 8.310 nan 0.000 0.526 112 S N 0.232 116.040 115.700 0.180 0.000 2.556 112 S HA 0.431 4.900 4.470 -0.001 0.000 0.216 112 S C 0.208 174.948 174.600 0.233 0.000 0.970 112 S CA -0.699 57.612 58.200 0.184 0.000 0.912 112 S CB -0.397 62.947 63.200 0.240 0.000 0.790 112 S HN 0.452 nan 8.310 nan 0.000 0.504 113 L N 1.346 122.716 121.223 0.246 0.000 2.342 113 L HA 0.661 5.000 4.340 -0.001 0.000 0.271 113 L C -1.077 175.950 176.870 0.262 0.000 1.008 113 L CA -1.081 53.933 54.840 0.290 0.000 0.818 113 L CB 2.293 44.518 42.059 0.276 0.000 1.296 113 L HN -0.072 nan 8.230 nan 0.000 0.427 114 V N 4.043 124.133 119.914 0.293 0.000 2.325 114 V HA 0.377 4.496 4.120 -0.001 0.000 0.280 114 V C -0.255 176.013 176.094 0.289 0.000 1.016 114 V CA -0.393 62.056 62.300 0.250 0.000 0.818 114 V CB 1.315 33.248 31.823 0.182 0.000 1.019 114 V HN 0.382 nan 8.190 nan 0.000 0.434 115 I N 4.602 125.332 120.570 0.266 0.000 2.336 115 I HA 0.557 4.727 4.170 -0.001 0.000 0.292 115 I C 0.534 176.794 176.117 0.238 0.000 0.991 115 I CA -0.040 61.414 61.300 0.257 0.000 1.227 115 I CB 1.766 39.881 38.000 0.190 0.000 1.366 115 I HN 0.683 nan 8.210 nan 0.000 0.466 116 T N 1.510 116.216 114.554 0.252 0.000 2.887 116 T HA 0.723 5.073 4.350 -0.001 0.000 0.288 116 T C -0.281 174.567 174.700 0.247 0.000 1.021 116 T CA -0.688 61.590 62.100 0.296 0.000 1.000 116 T CB 2.552 71.698 68.868 0.462 0.000 1.034 116 T HN 0.590 nan 8.240 nan 0.000 0.467 117 T N 0.770 115.477 114.554 0.256 0.000 2.883 117 T HA 0.607 4.956 4.350 -0.001 0.000 0.296 117 T C -1.603 173.221 174.700 0.208 0.000 1.117 117 T CA -0.853 61.342 62.100 0.157 0.000 1.006 117 T CB 1.434 70.361 68.868 0.099 0.000 1.191 117 T HN 0.753 nan 8.240 nan 0.000 0.508 118 K N 2.525 122.975 120.400 0.083 0.000 2.316 118 K HA 0.647 4.967 4.320 -0.001 0.000 0.251 118 K C -0.966 175.695 176.600 0.102 0.000 0.934 118 K CA -1.011 55.349 56.287 0.122 0.000 0.802 118 K CB 1.702 34.212 32.500 0.017 0.000 1.171 118 K HN 0.344 nan 8.250 nan 0.000 0.426 119 I N 3.119 123.779 120.570 0.150 0.000 2.474 119 I HA 0.378 4.548 4.170 -0.001 0.000 0.294 119 I C -0.110 176.136 176.117 0.214 0.000 1.005 119 I CA -0.197 61.181 61.300 0.130 0.000 1.113 119 I CB 1.282 39.292 38.000 0.017 0.000 1.289 119 I HN 0.865 nan 8.210 nan 0.000 0.436 120 F N 4.873 124.851 119.950 0.047 0.000 1.660 120 F HA 0.075 4.602 4.527 -0.001 0.000 0.330 120 F C -1.073 174.555 175.800 -0.286 0.000 1.169 120 F CA -0.135 57.734 58.000 -0.218 0.000 1.240 120 F CB 0.200 38.759 39.000 -0.734 0.000 1.856 120 F HN 0.293 nan 8.300 nan 0.000 0.202 121 W N 2.688 124.206 121.300 0.364 0.000 2.295 121 W HA 0.603 5.263 4.660 -0.001 0.000 0.333 121 W C 0.810 177.409 176.519 0.133 0.000 0.990 121 W CA -0.174 57.288 57.345 0.195 0.000 1.453 121 W CB 0.762 30.344 29.460 0.203 0.000 1.263 121 W HN 0.361 nan 8.180 nan 0.000 0.380 122 G N 1.133 110.039 108.800 0.176 0.000 3.863 122 G HA2 0.453 4.412 3.960 -0.001 0.000 0.290 122 G HA3 0.453 4.412 3.960 -0.001 0.000 0.290 122 G C 0.248 175.222 174.900 0.122 0.000 1.018 122 G CA 0.101 45.335 45.100 0.224 0.000 0.824 122 G HN 0.588 nan 8.290 nan 0.000 0.507 123 G N -0.426 108.425 108.800 0.084 0.000 2.336 123 G HA2 0.167 4.127 3.960 -0.001 0.000 0.300 123 G HA3 0.167 4.127 3.960 -0.001 0.000 0.300 123 G C 0.044 174.971 174.900 0.046 0.000 1.375 123 G CA -0.655 44.481 45.100 0.060 0.000 0.885 123 G HN 0.007 nan 8.290 nan 0.000 0.599 124 K N -0.232 120.192 120.400 0.041 0.000 2.305 124 K HA 0.363 4.682 4.320 -0.001 0.000 0.199 124 K C 1.493 178.101 176.600 0.015 0.000 1.047 124 K CA 0.759 57.067 56.287 0.036 0.000 0.976 124 K CB 0.286 32.807 32.500 0.036 0.000 0.765 124 K HN 0.731 nan 8.250 nan 0.000 0.474 125 A N 1.504 124.324 122.820 -0.000 0.000 2.425 125 A HA -0.021 4.298 4.320 -0.001 0.000 0.242 125 A C 1.085 178.647 177.584 -0.037 0.000 1.077 125 A CA -0.118 51.911 52.037 -0.013 0.000 0.781 125 A CB 0.563 19.555 19.000 -0.013 0.000 1.020 125 A HN 0.185 nan 8.150 nan 0.000 0.494 126 E N 0.673 120.853 120.200 -0.034 0.000 2.097 126 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 126 E C 1.736 178.283 176.600 -0.089 0.000 1.000 126 E CA 2.607 58.978 56.400 -0.048 0.000 0.804 126 E CB -0.312 29.367 29.700 -0.034 0.000 0.740 126 E HN 0.796 nan 8.360 nan 0.000 0.454 127 T N -2.201 112.304 114.554 -0.082 0.000 3.169 127 T HA 0.113 4.462 4.350 -0.001 0.000 0.250 127 T C 0.722 175.331 174.700 -0.151 0.000 1.111 127 T CA 0.258 62.299 62.100 -0.099 0.000 1.010 127 T CB -0.064 68.773 68.868 -0.052 0.000 0.984 127 T HN 0.170 nan 8.240 nan 0.000 0.537 128 E N 1.392 121.468 120.200 -0.207 0.000 2.419 128 E HA 0.162 4.512 4.350 -0.001 0.000 0.190 128 E C 0.489 176.605 176.600 -0.808 0.000 1.040 128 E CA -0.327 55.871 56.400 -0.335 0.000 0.900 128 E CB 0.292 29.921 29.700 -0.118 0.000 1.054 128 E HN 0.675 nan 8.360 nan 0.000 0.462 129 R N -1.010 119.036 120.500 -0.757 0.000 2.740 129 R HA 0.746 5.085 4.340 -0.001 0.000 0.273 129 R C 0.005 175.802 176.300 -0.839 0.000 0.998 129 R CA -0.603 55.000 56.100 -0.828 0.000 0.900 129 R CB 1.553 31.620 30.300 -0.388 0.000 1.223 129 R HN 0.034 nan 8.270 nan 0.000 0.466 130 G N 0.467 108.457 108.800 -1.350 0.000 2.483 130 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.521 130 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.521 130 G C -0.544 173.965 174.900 -0.651 0.000 1.278 130 G CA -0.455 43.889 45.100 -1.259 0.000 0.965 130 G HN 0.487 nan 8.290 nan 0.000 0.504 131 L N 1.383 122.416 121.223 -0.317 0.000 3.141 131 L HA 0.361 4.700 4.340 -0.001 0.000 0.267 131 L C 1.503 178.329 176.870 -0.073 0.000 1.281 131 L CA 0.258 55.045 54.840 -0.089 0.000 1.037 131 L CB 0.156 42.259 42.059 0.074 0.000 1.407 131 L HN 0.766 nan 8.230 nan 0.000 0.566 132 S N -0.885 114.760 115.700 -0.092 0.000 2.600 132 S HA 0.141 4.610 4.470 -0.001 0.000 0.265 132 S C 1.253 175.808 174.600 -0.076 0.000 1.325 132 S CA -0.463 57.691 58.200 -0.077 0.000 1.002 132 S CB 1.522 64.677 63.200 -0.074 0.000 0.921 132 S HN 0.422 nan 8.310 nan 0.000 0.554 133 R N 1.121 121.567 120.500 -0.089 0.000 2.091 133 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 133 R C 2.295 178.542 176.300 -0.089 0.000 1.136 133 R CA 1.820 57.857 56.100 -0.106 0.000 0.959 133 R CB -0.456 29.765 30.300 -0.131 0.000 0.856 133 R HN 0.869 nan 8.270 nan 0.000 0.437 134 K N -0.624 119.736 120.400 -0.067 0.000 2.009 134 K HA -0.271 4.048 4.320 -0.001 0.000 0.210 134 K C 2.127 178.718 176.600 -0.014 0.000 1.049 134 K CA 2.180 58.443 56.287 -0.041 0.000 0.929 134 K CB -0.356 32.127 32.500 -0.028 0.000 0.714 134 K HN 0.276 nan 8.250 nan 0.000 0.440 135 H N 0.337 119.346 119.070 -0.101 0.000 2.428 135 H HA 0.063 4.618 4.556 -0.001 0.000 0.296 135 H C 1.835 177.111 175.328 -0.085 0.000 1.062 135 H CA 1.491 57.476 56.048 -0.104 0.000 1.350 135 H CB -0.018 29.646 29.762 -0.163 0.000 1.403 135 H HN 0.224 nan 8.280 nan 0.000 0.533 136 I N -0.281 120.157 120.570 -0.219 0.000 2.179 136 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 136 I C 2.060 178.066 176.117 -0.186 0.000 1.088 136 I CA 1.306 62.471 61.300 -0.224 0.000 1.357 136 I CB -0.168 37.751 38.000 -0.136 0.000 1.051 136 I HN 0.277 nan 8.210 nan 0.000 0.409 137 I N 0.351 120.850 120.570 -0.118 0.000 2.233 137 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 137 I C 2.409 178.482 176.117 -0.074 0.000 1.093 137 I CA 1.423 62.689 61.300 -0.057 0.000 1.380 137 I CB -0.373 37.619 38.000 -0.012 0.000 1.067 137 I HN 0.221 nan 8.210 nan 0.000 0.413 138 E N 0.852 120.998 120.200 -0.090 0.000 2.072 138 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 138 E C 2.291 178.831 176.600 -0.101 0.000 0.985 138 E CA 1.175 57.541 56.400 -0.055 0.000 0.801 138 E CB -0.317 29.387 29.700 0.007 0.000 0.750 138 E HN 0.577 nan 8.360 nan 0.000 0.452 139 G N 1.611 110.229 108.800 -0.303 0.000 2.421 139 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 139 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 139 G C 1.560 176.373 174.900 -0.145 0.000 1.171 139 G CA 0.525 45.423 45.100 -0.336 0.000 0.775 139 G HN 0.139 nan 8.290 nan 0.000 0.543 140 L N 0.869 122.011 121.223 -0.135 0.000 2.093 140 L HA 0.115 4.454 4.340 -0.001 0.000 0.208 140 L C 2.623 179.481 176.870 -0.020 0.000 1.085 140 L CA 2.312 57.121 54.840 -0.051 0.000 0.755 140 L CB -0.536 41.499 42.059 -0.040 0.000 0.904 140 L HN 0.283 nan 8.230 nan 0.000 0.435 141 K N -0.586 119.799 120.400 -0.025 0.000 2.057 141 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 141 K C 1.961 178.565 176.600 0.007 0.000 1.049 141 K CA 1.454 57.739 56.287 -0.003 0.000 0.931 141 K CB -0.231 32.268 32.500 -0.002 0.000 0.714 141 K HN 0.419 nan 8.250 nan 0.000 0.440 142 A N 0.503 123.327 122.820 0.007 0.000 1.898 142 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 142 A C 2.192 179.796 177.584 0.033 0.000 1.181 142 A CA 1.897 53.950 52.037 0.026 0.000 0.620 142 A CB -0.598 18.425 19.000 0.039 0.000 0.819 142 A HN 0.368 nan 8.150 nan 0.000 0.442 143 S N -0.131 115.586 115.700 0.029 0.000 2.368 143 S HA -0.094 4.375 4.470 -0.001 0.000 0.225 143 S C 1.823 176.446 174.600 0.038 0.000 1.030 143 S CA 1.435 59.659 58.200 0.040 0.000 0.999 143 S CB -0.448 62.774 63.200 0.037 0.000 0.844 143 S HN 0.516 nan 8.310 nan 0.000 0.459 144 L N 1.303 122.543 121.223 0.028 0.000 2.083 144 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 144 L C 2.820 179.700 176.870 0.018 0.000 1.083 144 L CA 1.161 56.014 54.840 0.022 0.000 0.752 144 L CB -0.479 41.592 42.059 0.021 0.000 0.899 144 L HN 0.302 nan 8.230 nan 0.000 0.433 145 E N 0.885 121.098 120.200 0.022 0.000 2.047 145 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 145 E C 2.289 178.906 176.600 0.027 0.000 0.987 145 E CA 1.299 57.711 56.400 0.021 0.000 0.799 145 E CB 0.064 29.778 29.700 0.023 0.000 0.752 145 E HN 0.407 nan 8.360 nan 0.000 0.449 146 R N -0.095 120.428 120.500 0.038 0.000 2.096 146 R HA -0.024 4.315 4.340 -0.001 0.000 0.235 146 R C 2.616 178.945 176.300 0.049 0.000 1.127 146 R CA 0.956 57.086 56.100 0.049 0.000 0.968 146 R CB -0.227 30.112 30.300 0.066 0.000 0.861 146 R HN 0.210 nan 8.270 nan 0.000 0.440 147 L N 0.591 121.841 121.223 0.044 0.000 2.478 147 L HA -0.058 4.281 4.340 -0.001 0.000 0.223 147 L C 0.492 177.372 176.870 0.016 0.000 1.140 147 L CA 0.551 55.416 54.840 0.040 0.000 0.842 147 L CB -0.148 41.934 42.059 0.038 0.000 0.953 147 L HN 0.278 nan 8.230 nan 0.000 0.452 148 Q N 0.045 119.850 119.800 0.008 0.000 2.487 148 Q HA -0.191 4.148 4.340 -0.001 0.000 0.279 148 Q C -0.689 175.293 176.000 -0.030 0.000 1.228 148 Q CA 0.462 56.261 55.803 -0.007 0.000 0.873 148 Q CB -1.598 27.137 28.738 -0.007 0.000 1.260 148 Q HN 0.444 nan 8.270 nan 0.000 0.471 149 L N -0.893 120.305 121.223 -0.042 0.000 2.341 149 L HA 0.325 4.664 4.340 -0.001 0.000 0.267 149 L C 1.404 178.216 176.870 -0.096 0.000 1.009 149 L CA -0.522 54.256 54.840 -0.103 0.000 0.819 149 L CB 1.482 43.465 42.059 -0.127 0.000 1.323 149 L HN 0.094 nan 8.230 nan 0.000 0.425 150 E N 1.181 121.284 120.200 -0.161 0.000 2.230 150 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 150 E C -1.030 175.614 176.600 0.074 0.000 0.987 150 E CA 0.708 57.091 56.400 -0.028 0.000 0.841 150 E CB 0.457 30.190 29.700 0.055 0.000 0.783 150 E HN 0.509 nan 8.360 nan 0.000 0.481 151 Y N -2.756 117.557 120.300 0.020 0.000 2.677 151 Y HA 0.431 4.980 4.550 -0.001 0.000 0.334 151 Y C -0.928 174.998 175.900 0.043 0.000 1.196 151 Y CA -1.723 56.387 58.100 0.017 0.000 1.059 151 Y CB 0.646 39.106 38.460 -0.001 0.000 1.315 151 Y HN -0.210 nan 8.280 nan 0.000 0.455 152 V N -1.427 118.642 119.914 0.259 0.000 2.850 152 V HA 0.497 4.616 4.120 -0.001 0.000 0.315 152 V C 0.094 176.382 176.094 0.323 0.000 1.064 152 V CA -0.477 61.953 62.300 0.217 0.000 0.979 152 V CB 1.981 33.900 31.823 0.161 0.000 1.039 152 V HN 0.985 nan 8.190 nan 0.000 0.452 153 D N 0.607 121.184 120.400 0.295 0.000 2.162 153 D HA 0.065 4.704 4.640 -0.001 0.000 0.203 153 D C 0.250 176.714 176.300 0.273 0.000 0.967 153 D CA 1.559 55.742 54.000 0.305 0.000 0.840 153 D CB 0.752 41.732 40.800 0.300 0.000 0.972 153 D HN 0.435 nan 8.370 nan 0.000 0.482 154 V N 1.259 121.286 119.914 0.189 0.000 2.686 154 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 154 V C -0.455 175.639 176.094 0.001 0.000 1.065 154 V CA -0.884 61.436 62.300 0.033 0.000 0.894 154 V CB 2.842 34.568 31.823 -0.161 0.000 1.004 154 V HN -0.195 nan 8.190 nan 0.000 0.424 155 V N 5.808 125.696 119.914 -0.043 0.000 2.398 155 V HA 0.697 4.816 4.120 -0.001 0.000 0.286 155 V C -1.133 174.952 176.094 -0.015 0.000 1.026 155 V CA -0.188 62.144 62.300 0.054 0.000 0.868 155 V CB 1.243 33.111 31.823 0.075 0.000 0.982 155 V HN 0.644 nan 8.190 nan 0.000 0.443 156 F N 4.621 124.640 119.950 0.116 0.000 2.492 156 F HA 0.773 5.299 4.527 -0.001 0.000 0.327 156 F C 0.695 176.571 175.800 0.126 0.000 1.079 156 F CA -0.476 57.587 58.000 0.105 0.000 0.967 156 F CB 1.815 40.842 39.000 0.045 0.000 1.169 156 F HN 0.622 nan 8.300 nan 0.000 0.472 157 A N 2.049 125.086 122.820 0.362 0.000 2.354 157 A HA 0.189 4.508 4.320 -0.001 0.000 0.281 157 A C 1.125 178.915 177.584 0.342 0.000 1.174 157 A CA -0.422 51.841 52.037 0.377 0.000 0.828 157 A CB 0.038 19.370 19.000 0.554 0.000 1.099 157 A HN 0.825 nan 8.150 nan 0.000 0.516 158 N N 1.328 120.189 118.700 0.267 0.000 2.381 158 N HA -0.082 4.657 4.740 -0.001 0.000 0.182 158 N C 0.518 176.073 175.510 0.076 0.000 1.025 158 N CA 1.207 54.343 53.050 0.143 0.000 0.888 158 N CB -0.098 38.480 38.487 0.151 0.000 0.965 158 N HN 0.891 nan 8.380 nan 0.000 0.438 159 R N -2.099 118.433 120.500 0.054 0.000 2.752 159 R HA 0.474 4.813 4.340 -0.001 0.000 0.277 159 R C -3.189 173.193 176.300 0.137 0.000 1.024 159 R CA -1.269 54.834 56.100 0.005 0.000 0.866 159 R CB 0.507 30.554 30.300 -0.422 0.000 1.278 159 R HN -0.242 nan 8.270 nan 0.000 0.473 160 P HA 0.157 nan 4.420 nan 0.000 0.277 160 P C -1.246 176.017 177.300 -0.062 0.000 1.240 160 P CA -0.099 62.796 63.100 -0.343 0.000 0.798 160 P CB 0.557 31.918 31.700 -0.566 0.000 0.979 161 D N 2.161 122.557 120.400 -0.006 0.000 2.461 161 D HA 0.176 4.815 4.640 -0.001 0.000 0.240 161 D C -1.567 174.721 176.300 -0.020 0.000 1.094 161 D CA -2.392 51.682 54.000 0.123 0.000 0.868 161 D CB 0.806 41.684 40.800 0.129 0.000 1.062 161 D HN 0.151 nan 8.370 nan 0.000 0.530 162 P HA -0.040 nan 4.420 nan 0.000 0.230 162 P C 0.359 177.642 177.300 -0.028 0.000 1.158 162 P CA 0.598 63.674 63.100 -0.040 0.000 0.769 162 P CB 0.437 32.121 31.700 -0.026 0.000 0.807 163 N N -1.000 117.689 118.700 -0.019 0.000 2.353 163 N HA 0.044 4.783 4.740 -0.001 0.000 0.185 163 N C -0.290 175.196 175.510 -0.041 0.000 1.098 163 N CA 0.183 53.216 53.050 -0.028 0.000 0.872 163 N CB 0.345 38.814 38.487 -0.030 0.000 0.970 163 N HN 0.047 nan 8.380 nan 0.000 0.467 164 T N 1.931 116.459 114.554 -0.043 0.000 2.812 164 T HA 0.340 4.689 4.350 -0.001 0.000 0.282 164 T C -2.589 172.088 174.700 -0.039 0.000 0.990 164 T CA -1.287 60.785 62.100 -0.046 0.000 0.960 164 T CB 2.198 71.036 68.868 -0.050 0.000 0.948 164 T HN -0.135 nan 8.240 nan 0.000 0.438 165 P HA 0.142 nan 4.420 nan 0.000 0.268 165 P C 0.977 178.272 177.300 -0.009 0.000 1.205 165 P CA -0.457 62.629 63.100 -0.024 0.000 0.771 165 P CB 0.475 32.157 31.700 -0.031 0.000 0.858 166 M N 2.872 122.484 119.600 0.020 0.000 2.106 166 M HA -0.226 4.254 4.480 -0.001 0.000 0.259 166 M C 1.805 178.145 176.300 0.068 0.000 1.068 166 M CA 1.863 57.210 55.300 0.078 0.000 1.100 166 M CB -0.935 31.741 32.600 0.126 0.000 1.351 166 M HN 0.522 nan 8.290 nan 0.000 0.404 167 E N -0.505 119.713 120.200 0.030 0.000 2.097 167 E HA -0.304 4.045 4.350 -0.001 0.000 0.196 167 E C 1.992 178.535 176.600 -0.095 0.000 1.000 167 E CA 1.850 58.226 56.400 -0.040 0.000 0.804 167 E CB -0.300 29.310 29.700 -0.150 0.000 0.740 167 E HN 0.759 nan 8.360 nan 0.000 0.454 168 E N -0.673 119.473 120.200 -0.091 0.000 2.077 168 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 168 E C 1.922 178.458 176.600 -0.107 0.000 0.989 168 E CA 1.742 58.078 56.400 -0.108 0.000 0.800 168 E CB 0.029 29.674 29.700 -0.092 0.000 0.746 168 E HN 0.224 nan 8.360 nan 0.000 0.452 169 T N 0.387 114.899 114.554 -0.071 0.000 2.708 169 T HA -0.119 4.231 4.350 -0.001 0.000 0.266 169 T C 1.928 176.486 174.700 -0.236 0.000 1.037 169 T CA 1.333 63.378 62.100 -0.091 0.000 1.146 169 T CB -0.184 68.712 68.868 0.046 0.000 0.865 169 T HN 0.029 nan 8.240 nan 0.000 0.435 170 V N 1.384 121.197 119.914 -0.168 0.000 2.407 170 V HA -0.140 3.979 4.120 -0.001 0.000 0.248 170 V C 2.582 178.524 176.094 -0.254 0.000 1.055 170 V CA 1.624 63.768 62.300 -0.261 0.000 1.049 170 V CB -0.603 31.253 31.823 0.054 0.000 0.662 170 V HN 0.350 nan 8.190 nan 0.000 0.455 171 R N 0.087 120.488 120.500 -0.164 0.000 2.092 171 R HA -0.109 4.230 4.340 -0.001 0.000 0.231 171 R C 2.292 178.505 176.300 -0.144 0.000 1.119 171 R CA 1.473 57.491 56.100 -0.137 0.000 0.970 171 R CB -0.349 29.865 30.300 -0.142 0.000 0.864 171 R HN 0.488 nan 8.270 nan 0.000 0.440 172 A N 0.810 123.523 122.820 -0.178 0.000 1.898 172 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 172 A C 2.130 179.608 177.584 -0.177 0.000 1.181 172 A CA 1.151 53.102 52.037 -0.145 0.000 0.620 172 A CB -0.295 18.614 19.000 -0.151 0.000 0.819 172 A HN 0.239 nan 8.150 nan 0.000 0.442 173 M N -0.330 119.036 119.600 -0.391 0.000 2.117 173 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 173 M C 2.192 178.272 176.300 -0.368 0.000 1.065 173 M CA 2.004 56.973 55.300 -0.551 0.000 1.114 173 M CB -1.943 29.811 32.600 -1.410 0.000 1.361 173 M HN 0.430 nan 8.290 nan 0.000 0.408 174 T N -0.971 113.401 114.554 -0.303 0.000 2.746 174 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 174 T C 1.719 176.377 174.700 -0.070 0.000 1.039 174 T CA 1.900 63.925 62.100 -0.124 0.000 1.142 174 T CB -0.495 68.336 68.868 -0.062 0.000 0.866 174 T HN 0.466 nan 8.240 nan 0.000 0.444 175 H N 1.513 120.500 119.070 -0.138 0.000 2.290 175 H HA -0.083 4.472 4.556 -0.001 0.000 0.298 175 H C 2.179 177.451 175.328 -0.093 0.000 1.087 175 H CA 2.117 58.102 56.048 -0.104 0.000 1.291 175 H CB -0.544 29.154 29.762 -0.107 0.000 1.369 175 H HN 0.235 nan 8.280 nan 0.000 0.492 176 V N -1.130 118.685 119.914 -0.164 0.000 2.626 176 V HA -0.132 3.988 4.120 -0.001 0.000 0.252 176 V C 2.414 178.407 176.094 -0.170 0.000 1.067 176 V CA 1.843 64.030 62.300 -0.188 0.000 1.081 176 V CB -0.777 30.998 31.823 -0.080 0.000 0.686 176 V HN 0.452 nan 8.190 nan 0.000 0.468 177 I N 0.960 121.446 120.570 -0.140 0.000 2.252 177 I HA -0.131 4.039 4.170 -0.001 0.000 0.245 177 I C 2.493 178.516 176.117 -0.158 0.000 1.102 177 I CA 1.602 62.826 61.300 -0.126 0.000 1.385 177 I CB -0.534 37.419 38.000 -0.078 0.000 1.064 177 I HN 0.324 nan 8.210 nan 0.000 0.414 178 N N 0.440 119.041 118.700 -0.165 0.000 2.381 178 N HA -0.141 4.599 4.740 -0.001 0.000 0.182 178 N C 1.600 176.993 175.510 -0.195 0.000 1.025 178 N CA 0.848 53.802 53.050 -0.160 0.000 0.888 178 N CB -0.092 38.319 38.487 -0.128 0.000 0.965 178 N HN 0.375 nan 8.380 nan 0.000 0.438 179 Q N -0.330 119.309 119.800 -0.269 0.000 2.403 179 Q HA 0.132 4.472 4.340 -0.001 0.000 0.203 179 Q C 0.737 176.650 176.000 -0.146 0.000 0.932 179 Q CA 0.148 55.805 55.803 -0.243 0.000 0.945 179 Q CB 0.112 28.642 28.738 -0.346 0.000 1.045 179 Q HN 0.412 nan 8.270 nan 0.000 0.511 180 G N 1.005 109.718 108.800 -0.146 0.000 2.147 180 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 180 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 180 G C 0.703 175.574 174.900 -0.048 0.000 1.005 180 G CA 0.732 45.754 45.100 -0.131 0.000 0.713 180 G HN 0.366 nan 8.290 nan 0.000 0.515 181 M N -0.341 119.239 119.600 -0.034 0.000 2.510 181 M HA 0.488 4.967 4.480 -0.001 0.000 0.256 181 M C 1.088 177.447 176.300 0.099 0.000 1.132 181 M CA 1.398 56.728 55.300 0.051 0.000 1.105 181 M CB 0.505 33.105 32.600 -0.001 0.000 1.375 181 M HN 0.795 nan 8.290 nan 0.000 0.477 182 A N -0.620 122.210 122.820 0.017 0.000 2.594 182 A HA 0.610 4.929 4.320 -0.001 0.000 0.295 182 A C 0.035 177.555 177.584 -0.108 0.000 1.071 182 A CA -0.704 51.352 52.037 0.031 0.000 0.685 182 A CB 1.191 20.214 19.000 0.038 0.000 1.285 182 A HN 0.038 nan 8.150 nan 0.000 0.405 183 M N -0.376 119.143 119.600 -0.135 0.000 2.447 183 M HA 0.229 4.708 4.480 -0.001 0.000 0.266 183 M C -0.480 175.416 176.300 -0.674 0.000 1.120 183 M CA 1.550 56.578 55.300 -0.452 0.000 1.166 183 M CB -0.778 31.552 32.600 -0.449 0.000 1.349 183 M HN 0.693 nan 8.290 nan 0.000 0.463 184 Y N -1.245 119.052 120.300 -0.005 0.000 2.655 184 Y HA 0.476 5.025 4.550 -0.001 0.000 0.336 184 Y C -0.649 175.260 175.900 0.015 0.000 1.154 184 Y CA -1.808 56.286 58.100 -0.009 0.000 1.055 184 Y CB 0.958 39.366 38.460 -0.088 0.000 1.295 184 Y HN 0.220 nan 8.280 nan 0.000 0.465 185 W N 0.248 121.517 121.300 -0.051 0.000 2.962 185 W HA 0.909 5.568 4.660 -0.001 0.000 0.341 185 W C -1.126 175.190 176.519 -0.337 0.000 1.155 185 W CA -1.315 55.901 57.345 -0.214 0.000 1.165 185 W CB 1.533 30.914 29.460 -0.133 0.000 1.435 185 W HN 0.811 nan 8.180 nan 0.000 0.546 186 G N 0.671 109.206 108.800 -0.442 0.000 2.721 186 G HA2 0.622 4.581 3.960 -0.001 0.000 0.296 186 G HA3 0.622 4.581 3.960 -0.001 0.000 0.296 186 G C -1.258 173.483 174.900 -0.265 0.000 1.383 186 G CA -0.524 44.186 45.100 -0.650 0.000 0.788 186 G HN 0.734 nan 8.290 nan 0.000 0.500 187 T N -2.624 111.759 114.554 -0.284 0.000 2.940 187 T HA 0.777 5.126 4.350 -0.001 0.000 0.288 187 T C -0.447 174.205 174.700 -0.080 0.000 1.045 187 T CA -0.768 61.004 62.100 -0.548 0.000 1.018 187 T CB 1.893 69.944 68.868 -1.362 0.000 1.151 187 T HN 1.206 nan 8.240 nan 0.000 0.529 188 S N -0.102 115.556 115.700 -0.070 0.000 2.649 188 S HA 0.466 4.936 4.470 -0.001 0.000 0.274 188 S C -0.314 174.494 174.600 0.346 0.000 1.176 188 S CA -0.749 57.543 58.200 0.153 0.000 0.988 188 S CB 0.352 63.602 63.200 0.083 0.000 1.071 188 S HN 0.921 nan 8.310 nan 0.000 0.478 189 R N 0.959 121.670 120.500 0.352 0.000 3.776 189 R HA -0.148 4.192 4.340 -0.001 0.000 0.312 189 R C -1.320 175.225 176.300 0.408 0.000 1.181 189 R CA 1.004 57.313 56.100 0.349 0.000 0.836 189 R CB -1.814 28.669 30.300 0.304 0.000 1.324 189 R HN 0.519 nan 8.270 nan 0.000 0.501 190 W N 1.305 122.661 121.300 0.093 0.000 2.449 190 W HA 0.394 5.054 4.660 -0.001 0.000 0.331 190 W C 1.053 177.605 176.519 0.055 0.000 1.119 190 W CA -0.568 56.824 57.345 0.078 0.000 1.240 190 W CB 0.846 30.365 29.460 0.098 0.000 1.251 190 W HN 0.090 nan 8.180 nan 0.000 0.576 191 S N 0.235 116.076 115.700 0.236 0.000 2.614 191 S HA 0.126 4.596 4.470 -0.001 0.000 0.265 191 S C 1.229 175.927 174.600 0.164 0.000 1.303 191 S CA 0.007 58.294 58.200 0.144 0.000 1.000 191 S CB 1.111 64.359 63.200 0.078 0.000 0.935 191 S HN 0.493 nan 8.310 nan 0.000 0.551 192 S N 1.527 117.289 115.700 0.103 0.000 2.399 192 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 192 S C 1.756 176.417 174.600 0.101 0.000 1.022 192 S CA 1.024 59.277 58.200 0.088 0.000 0.983 192 S CB -0.649 62.577 63.200 0.044 0.000 0.803 192 S HN 0.731 nan 8.310 nan 0.000 0.480 193 M N 1.808 121.463 119.600 0.091 0.000 2.132 193 M HA -0.041 4.438 4.480 -0.001 0.000 0.263 193 M C 1.843 178.220 176.300 0.128 0.000 1.065 193 M CA 1.690 57.042 55.300 0.087 0.000 1.122 193 M CB -0.776 31.858 32.600 0.058 0.000 1.365 193 M HN 0.411 nan 8.290 nan 0.000 0.411 194 E N 0.227 120.518 120.200 0.151 0.000 2.106 194 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 194 E C 2.021 178.890 176.600 0.449 0.000 0.984 194 E CA 1.412 57.931 56.400 0.197 0.000 0.806 194 E CB -0.148 29.580 29.700 0.046 0.000 0.750 194 E HN 0.558 nan 8.360 nan 0.000 0.458 195 I N 0.485 121.318 120.570 0.439 0.000 2.252 195 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 195 I C 2.450 178.719 176.117 0.253 0.000 1.102 195 I CA 0.734 62.243 61.300 0.348 0.000 1.385 195 I CB -0.063 38.031 38.000 0.156 0.000 1.064 195 I HN 0.172 nan 8.210 nan 0.000 0.414 196 M N 0.708 120.424 119.600 0.192 0.000 2.296 196 M HA -0.192 4.287 4.480 -0.001 0.000 0.265 196 M C 2.071 178.517 176.300 0.243 0.000 1.064 196 M CA 1.692 57.097 55.300 0.175 0.000 1.109 196 M CB -0.539 32.121 32.600 0.099 0.000 1.396 196 M HN 0.165 nan 8.290 nan 0.000 0.430 197 E N -0.603 119.737 120.200 0.234 0.000 2.072 197 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 197 E C 1.845 178.614 176.600 0.282 0.000 0.985 197 E CA 1.138 57.670 56.400 0.220 0.000 0.801 197 E CB -0.110 29.694 29.700 0.174 0.000 0.750 197 E HN 0.587 nan 8.360 nan 0.000 0.452 198 A N 0.352 123.406 122.820 0.391 0.000 1.933 198 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 198 A C 2.014 179.808 177.584 0.351 0.000 1.175 198 A CA 1.410 53.726 52.037 0.464 0.000 0.628 198 A CB -0.875 18.507 19.000 0.636 0.000 0.814 198 A HN 0.555 nan 8.150 nan 0.000 0.444 199 Y N 0.519 120.928 120.300 0.181 0.000 2.181 199 Y HA -0.161 4.388 4.550 -0.001 0.000 0.288 199 Y C 2.941 178.906 175.900 0.108 0.000 1.146 199 Y CA 1.692 59.859 58.100 0.112 0.000 1.164 199 Y CB -0.465 38.025 38.460 0.049 0.000 0.982 199 Y HN 0.324 nan 8.280 nan 0.000 0.515 200 S N -0.911 114.904 115.700 0.191 0.000 2.359 200 S HA -0.193 4.277 4.470 -0.001 0.000 0.224 200 S C 2.082 176.694 174.600 0.021 0.000 1.035 200 S CA 1.690 59.944 58.200 0.090 0.000 1.018 200 S CB -0.856 62.421 63.200 0.129 0.000 0.876 200 S HN 0.307 nan 8.310 nan 0.000 0.448 201 V N 2.074 122.061 119.914 0.122 0.000 2.343 201 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 201 V C 2.843 179.046 176.094 0.182 0.000 1.051 201 V CA 1.793 64.224 62.300 0.218 0.000 1.036 201 V CB -1.371 30.619 31.823 0.278 0.000 0.654 201 V HN 0.621 nan 8.190 nan 0.000 0.451 202 A N -0.157 122.713 122.820 0.083 0.000 1.902 202 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 202 A C 2.310 179.841 177.584 -0.088 0.000 1.181 202 A CA 1.551 53.605 52.037 0.027 0.000 0.623 202 A CB -0.422 18.576 19.000 -0.003 0.000 0.818 202 A HN 0.397 nan 8.150 nan 0.000 0.443 203 R N -0.498 119.855 120.500 -0.245 0.000 2.115 203 R HA -0.072 4.268 4.340 -0.001 0.000 0.226 203 R C 2.230 178.420 176.300 -0.184 0.000 1.100 203 R CA 1.482 57.438 56.100 -0.239 0.000 0.980 203 R CB -0.872 29.238 30.300 -0.317 0.000 0.875 203 R HN 0.867 nan 8.270 nan 0.000 0.445 204 Q N -0.629 119.030 119.800 -0.236 0.000 2.123 204 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 204 Q C 0.367 176.022 176.000 -0.574 0.000 0.966 204 Q CA 1.267 56.796 55.803 -0.457 0.000 0.845 204 Q CB 0.164 28.488 28.738 -0.689 0.000 0.907 204 Q HN 0.224 nan 8.270 nan 0.000 0.439 205 F N 0.359 120.292 119.950 -0.028 0.000 2.639 205 F HA 0.290 4.816 4.527 -0.001 0.000 0.302 205 F C 0.094 175.879 175.800 -0.025 0.000 1.097 205 F CA -0.332 57.655 58.000 -0.022 0.000 1.294 205 F CB 0.104 39.094 39.000 -0.016 0.000 1.027 205 F HN 0.051 nan 8.300 nan 0.000 0.550 206 N N 1.597 120.337 118.700 0.066 0.000 2.714 206 N HA -0.206 4.533 4.740 -0.001 0.000 0.253 206 N C -0.800 174.744 175.510 0.057 0.000 1.024 206 N CA 0.381 53.452 53.050 0.035 0.000 0.726 206 N CB -1.120 37.384 38.487 0.028 0.000 0.908 206 N HN 0.332 nan 8.380 nan 0.000 0.542 207 L N -0.308 120.958 121.223 0.072 0.000 2.421 207 L HA 0.590 4.929 4.340 -0.001 0.000 0.267 207 L C 0.985 177.904 176.870 0.081 0.000 1.036 207 L CA -1.279 53.606 54.840 0.074 0.000 0.829 207 L CB 0.591 42.705 42.059 0.092 0.000 1.437 207 L HN 0.024 nan 8.230 nan 0.000 0.488 208 I N 1.416 122.063 120.570 0.128 0.000 2.342 208 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 208 I C -2.193 174.151 176.117 0.378 0.000 1.010 208 I CA -1.702 59.719 61.300 0.201 0.000 1.308 208 I CB 1.259 39.386 38.000 0.212 0.000 1.400 208 I HN 0.184 nan 8.210 nan 0.000 0.488 209 P HA 0.163 nan 4.420 nan 0.000 0.274 209 P C -2.440 174.796 177.300 -0.106 0.000 1.231 209 P CA -1.149 62.040 63.100 0.149 0.000 0.790 209 P CB -0.004 31.757 31.700 0.101 0.000 0.951 210 P HA 0.178 nan 4.420 nan 0.000 0.274 210 P C 0.119 177.044 177.300 -0.626 0.000 1.231 210 P CA -0.047 62.236 63.100 -1.361 0.000 0.790 210 P CB 1.045 31.797 31.700 -1.580 0.000 0.951 211 R N 0.181 120.336 120.500 -0.575 0.000 2.373 211 R HA 0.241 4.580 4.340 -0.001 0.000 0.221 211 R C 0.237 176.376 176.300 -0.268 0.000 0.893 211 R CA 0.044 55.948 56.100 -0.326 0.000 1.049 211 R CB -0.497 29.643 30.300 -0.267 0.000 1.119 211 R HN 0.581 nan 8.270 nan 0.000 0.535 212 C N 0.587 119.710 119.300 -0.294 0.000 3.171 212 C HA 0.521 4.981 4.460 -0.001 0.000 0.336 212 C C -1.537 173.450 174.990 -0.005 0.000 1.198 212 C CA -0.720 58.236 59.018 -0.103 0.000 1.319 212 C CB 1.913 29.655 27.740 0.002 0.000 1.682 212 C HN 0.385 nan 8.230 nan 0.000 0.497 213 E N 2.828 123.052 120.200 0.039 0.000 2.191 213 E HA 0.396 4.745 4.350 -0.001 0.000 0.263 213 E C -0.997 175.647 176.600 0.073 0.000 0.881 213 E CA 0.061 56.487 56.400 0.043 0.000 0.757 213 E CB 1.349 31.035 29.700 -0.022 0.000 1.147 213 E HN 0.695 nan 8.360 nan 0.000 0.414 214 Q N 3.324 123.164 119.800 0.067 0.000 2.406 214 Q HA 0.595 4.934 4.340 -0.001 0.000 0.242 214 Q C -1.256 174.904 176.000 0.266 0.000 1.036 214 Q CA -0.486 55.341 55.803 0.040 0.000 0.904 214 Q CB 0.774 29.315 28.738 -0.327 0.000 1.244 214 Q HN 0.647 nan 8.270 nan 0.000 0.478 215 A N 3.547 126.377 122.820 0.017 0.000 2.356 215 A HA 0.380 4.699 4.320 -0.001 0.000 0.323 215 A C -0.786 176.122 177.584 -1.126 0.000 1.119 215 A CA -0.742 51.113 52.037 -0.303 0.000 0.790 215 A CB 1.262 20.145 19.000 -0.195 0.000 1.273 215 A HN 0.795 nan 8.150 nan 0.000 0.452 216 E N 0.291 119.472 120.200 -1.697 0.000 2.376 216 E HA 0.273 4.622 4.350 -0.001 0.000 0.266 216 E C -1.739 174.505 176.600 -0.593 0.000 1.009 216 E CA 0.278 55.620 56.400 -1.764 0.000 0.902 216 E CB 0.358 29.083 29.700 -1.626 0.000 0.972 216 E HN 0.522 nan 8.360 nan 0.000 0.439 217 Y N 4.617 124.631 120.300 -0.476 0.000 2.358 217 Y HA 0.290 4.839 4.550 -0.001 0.000 0.324 217 Y C -1.509 174.384 175.900 -0.012 0.000 1.123 217 Y CA -0.519 57.424 58.100 -0.260 0.000 1.067 217 Y CB 0.814 39.163 38.460 -0.184 0.000 1.230 217 Y HN 0.787 nan 8.280 nan 0.000 0.429 218 H N 2.025 120.907 119.070 -0.314 0.000 2.917 218 H HA 0.374 4.929 4.556 -0.001 0.000 0.299 218 H C -0.002 175.114 175.328 -0.354 0.000 1.418 218 H CA -0.979 54.906 56.048 -0.271 0.000 1.138 218 H CB 0.559 30.256 29.762 -0.107 0.000 1.830 218 H HN 0.451 nan 8.280 nan 0.000 0.514 219 M N -0.395 118.874 119.600 -0.551 0.000 2.337 219 M HA -0.051 4.428 4.480 -0.001 0.000 0.261 219 M C 0.051 175.987 176.300 -0.606 0.000 1.067 219 M CA 1.887 56.557 55.300 -1.050 0.000 1.074 219 M CB -0.327 31.430 32.600 -1.406 0.000 1.395 219 M HN 0.393 nan 8.290 nan 0.000 0.431 220 F N -0.825 119.210 119.950 0.142 0.000 2.639 220 F HA 0.300 4.827 4.527 -0.001 0.000 0.302 220 F C 0.405 176.199 175.800 -0.010 0.000 1.097 220 F CA -0.241 57.832 58.000 0.121 0.000 1.294 220 F CB 0.163 39.297 39.000 0.223 0.000 1.027 220 F HN 0.014 nan 8.300 nan 0.000 0.550 221 Q N 0.351 120.049 119.800 -0.169 0.000 3.025 221 Q HA 0.366 4.705 4.340 -0.001 0.000 0.216 221 Q C 0.092 176.046 176.000 -0.077 0.000 0.828 221 Q CA 0.040 55.715 55.803 -0.213 0.000 0.806 221 Q CB 0.708 29.134 28.738 -0.521 0.000 1.423 221 Q HN 0.357 nan 8.270 nan 0.000 0.455 222 R N 1.249 121.801 120.500 0.086 0.000 2.383 222 R HA 0.190 4.529 4.340 -0.001 0.000 0.205 222 R C 1.243 177.628 176.300 0.142 0.000 0.875 222 R CA -0.279 55.969 56.100 0.246 0.000 1.039 222 R CB 0.291 30.762 30.300 0.285 0.000 1.267 222 R HN 0.372 nan 8.270 nan 0.000 0.635 223 E N 2.590 122.840 120.200 0.084 0.000 2.055 223 E HA -0.295 4.055 4.350 -0.001 0.000 0.209 223 E C 1.657 178.261 176.600 0.007 0.000 1.036 223 E CA 1.808 58.240 56.400 0.053 0.000 0.849 223 E CB 0.029 29.764 29.700 0.058 0.000 0.767 223 E HN 0.173 nan 8.360 nan 0.000 0.461 224 K N -0.040 120.352 120.400 -0.013 0.000 2.020 224 K HA -0.150 4.169 4.320 -0.001 0.000 0.212 224 K C 2.256 178.791 176.600 -0.109 0.000 1.050 224 K CA 1.880 58.139 56.287 -0.047 0.000 0.929 224 K CB -0.154 32.316 32.500 -0.050 0.000 0.714 224 K HN 0.029 nan 8.250 nan 0.000 0.443 225 V N 1.298 121.101 119.914 -0.185 0.000 2.427 225 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 225 V C 1.922 177.801 176.094 -0.358 0.000 1.051 225 V CA 1.894 63.972 62.300 -0.370 0.000 1.048 225 V CB -0.368 30.993 31.823 -0.771 0.000 0.666 225 V HN 0.384 nan 8.190 nan 0.000 0.456 226 E N -0.705 119.354 120.200 -0.235 0.000 2.230 226 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 226 E C 1.999 178.539 176.600 -0.101 0.000 0.987 226 E CA 0.897 57.194 56.400 -0.170 0.000 0.841 226 E CB 0.350 30.010 29.700 -0.066 0.000 0.783 226 E HN 0.479 nan 8.360 nan 0.000 0.481 227 V N 0.326 120.202 119.914 -0.063 0.000 2.743 227 V HA -0.075 4.044 4.120 -0.001 0.000 0.237 227 V C 1.936 178.014 176.094 -0.026 0.000 1.113 227 V CA 0.705 62.989 62.300 -0.026 0.000 1.141 227 V CB -0.134 31.696 31.823 0.011 0.000 0.873 227 V HN 0.084 nan 8.190 nan 0.000 0.486 228 Q N 0.186 119.966 119.800 -0.033 0.000 2.033 228 Q HA 0.024 4.363 4.340 -0.001 0.000 0.196 228 Q C 2.327 178.303 176.000 -0.041 0.000 0.970 228 Q CA 1.300 57.089 55.803 -0.024 0.000 0.828 228 Q CB -0.164 28.566 28.738 -0.012 0.000 0.895 228 Q HN 0.461 nan 8.270 nan 0.000 0.440 229 L N 0.719 121.896 121.223 -0.077 0.000 2.081 229 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 229 L C -0.620 176.200 176.870 -0.084 0.000 1.080 229 L CA 1.164 55.950 54.840 -0.090 0.000 0.754 229 L CB -1.571 40.401 42.059 -0.145 0.000 0.893 229 L HN 0.168 nan 8.230 nan 0.000 0.433 230 P HA -0.148 nan 4.420 nan 0.000 0.218 230 P C 1.380 178.674 177.300 -0.009 0.000 1.149 230 P CA 1.036 64.077 63.100 -0.099 0.000 0.817 230 P CB 0.049 31.702 31.700 -0.078 0.000 0.785 231 E N -0.435 119.778 120.200 0.022 0.000 2.072 231 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 231 E C 2.066 178.670 176.600 0.006 0.000 0.985 231 E CA 0.997 57.427 56.400 0.051 0.000 0.801 231 E CB -0.795 28.920 29.700 0.025 0.000 0.750 231 E HN 0.333 nan 8.360 nan 0.000 0.452 232 L N -0.008 121.198 121.223 -0.028 0.000 2.141 232 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 232 L C 2.441 179.248 176.870 -0.104 0.000 1.094 232 L CA 0.698 55.494 54.840 -0.073 0.000 0.763 232 L CB -0.409 41.613 42.059 -0.061 0.000 0.908 232 L HN 0.049 nan 8.230 nan 0.000 0.437 233 F N 0.499 120.316 119.950 -0.221 0.000 2.075 233 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 233 F C 2.777 178.431 175.800 -0.244 0.000 1.113 233 F CA 1.747 59.579 58.000 -0.281 0.000 1.218 233 F CB -0.330 38.421 39.000 -0.415 0.000 0.984 233 F HN 0.100 nan 8.300 nan 0.000 0.472 234 H N 0.414 119.417 119.070 -0.112 0.000 2.389 234 H HA -0.042 4.514 4.556 -0.001 0.000 0.299 234 H C 2.137 177.326 175.328 -0.231 0.000 1.081 234 H CA 1.574 57.507 56.048 -0.193 0.000 1.345 234 H CB -0.314 29.444 29.762 -0.008 0.000 1.393 234 H HN 0.364 nan 8.280 nan 0.000 0.520 235 K N 0.457 120.805 120.400 -0.087 0.000 2.021 235 K HA 0.053 4.373 4.320 -0.001 0.000 0.205 235 K C 1.690 178.117 176.600 -0.288 0.000 1.047 235 K CA 1.331 57.526 56.287 -0.154 0.000 0.943 235 K CB 0.329 32.748 32.500 -0.135 0.000 0.725 235 K HN 0.289 nan 8.250 nan 0.000 0.439 236 I N -4.170 116.181 120.570 -0.365 0.000 3.966 236 I HA 0.419 4.588 4.170 -0.001 0.000 0.324 236 I C 0.452 176.362 176.117 -0.345 0.000 1.517 236 I CA -0.228 60.770 61.300 -0.502 0.000 1.117 236 I CB 0.955 38.438 38.000 -0.862 0.000 1.190 236 I HN 0.211 nan 8.210 nan 0.000 0.466 237 G N 1.961 110.528 108.800 -0.389 0.000 2.168 237 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.257 237 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.257 237 G C 0.216 174.976 174.900 -0.234 0.000 0.997 237 G CA 0.358 45.206 45.100 -0.420 0.000 0.708 237 G HN 0.345 nan 8.290 nan 0.000 0.520 238 V N 0.668 120.478 119.914 -0.174 0.000 2.572 238 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 238 V C 1.390 177.487 176.094 0.005 0.000 1.039 238 V CA 0.451 62.686 62.300 -0.107 0.000 1.055 238 V CB 1.259 33.007 31.823 -0.125 0.000 0.969 238 V HN 0.645 nan 8.190 nan 0.000 0.482 239 G N 2.966 111.757 108.800 -0.016 0.000 2.502 239 G HA2 0.650 4.609 3.960 -0.001 0.000 0.305 239 G HA3 0.650 4.609 3.960 -0.001 0.000 0.305 239 G C -0.558 174.314 174.900 -0.045 0.000 1.190 239 G CA -0.238 44.865 45.100 0.005 0.000 0.933 239 G HN 1.112 nan 8.290 nan 0.000 0.503 240 A N 0.864 123.630 122.820 -0.091 0.000 2.291 240 A HA 0.663 4.982 4.320 -0.001 0.000 0.311 240 A C -0.354 177.174 177.584 -0.093 0.000 1.224 240 A CA -0.533 51.438 52.037 -0.111 0.000 0.821 240 A CB 0.972 19.855 19.000 -0.197 0.000 1.172 240 A HN 0.692 nan 8.150 nan 0.000 0.494 241 M N 4.254 123.833 119.600 -0.035 0.000 2.072 241 M HA 0.387 4.866 4.480 -0.001 0.000 0.331 241 M C 0.031 176.334 176.300 0.005 0.000 1.004 241 M CA -0.225 55.070 55.300 -0.008 0.000 0.952 241 M CB 1.134 33.761 32.600 0.046 0.000 1.511 241 M HN 0.802 nan 8.290 nan 0.000 0.422 242 T N 2.649 117.205 114.554 0.004 0.000 2.934 242 T HA 0.661 5.011 4.350 -0.001 0.000 0.283 242 T C -0.567 174.245 174.700 0.187 0.000 1.005 242 T CA -0.713 61.399 62.100 0.020 0.000 1.041 242 T CB 1.008 69.898 68.868 0.036 0.000 1.042 242 T HN 0.818 nan 8.240 nan 0.000 0.505 243 W N -1.302 120.049 121.300 0.084 0.000 2.929 243 W HA 0.579 5.239 4.660 -0.001 0.000 0.345 243 W C -0.512 176.121 176.519 0.190 0.000 1.151 243 W CA -1.346 56.061 57.345 0.103 0.000 1.111 243 W CB 0.278 29.766 29.460 0.045 0.000 1.449 243 W HN 0.790 nan 8.180 nan 0.000 0.572 244 S N 2.077 118.172 115.700 0.657 0.000 3.524 244 S HA -0.166 4.303 4.470 -0.001 0.000 0.377 244 S C -1.046 173.786 174.600 0.386 0.000 0.949 244 S CA 0.813 59.347 58.200 0.557 0.000 1.264 244 S CB -1.140 62.524 63.200 0.775 0.000 0.918 244 S HN 0.463 nan 8.310 nan 0.000 0.517 245 P HA -0.042 nan 4.420 nan 0.000 0.225 245 P C 0.749 178.126 177.300 0.128 0.000 1.148 245 P CA 0.903 64.122 63.100 0.199 0.000 0.779 245 P CB 0.070 31.863 31.700 0.156 0.000 0.780 246 L N -1.533 119.751 121.223 0.103 0.000 2.857 246 L HA 0.435 4.774 4.340 -0.001 0.000 0.249 246 L C 0.778 177.630 176.870 -0.030 0.000 1.172 246 L CA -0.177 54.681 54.840 0.029 0.000 0.980 246 L CB -0.341 41.751 42.059 0.055 0.000 1.299 246 L HN -0.142 nan 8.230 nan 0.000 0.535 247 A N -1.091 121.655 122.820 -0.122 0.000 2.791 247 A HA -0.294 4.025 4.320 -0.001 0.000 0.292 247 A C 1.168 178.794 177.584 0.071 0.000 1.487 247 A CA 0.518 52.418 52.037 -0.229 0.000 0.760 247 A CB -2.268 16.432 19.000 -0.501 0.000 1.031 247 A HN 0.664 nan 8.150 nan 0.000 0.503 248 C N -4.093 115.319 119.300 0.187 0.000 4.465 248 C HA 0.067 4.526 4.460 -0.001 0.000 0.274 248 C C 2.610 177.666 174.990 0.109 0.000 1.337 248 C CA 1.479 60.605 59.018 0.180 0.000 1.822 248 C CB -1.967 25.892 27.740 0.199 0.000 1.357 248 C HN 2.928 nan 8.230 nan 0.000 0.753 249 G N -0.968 107.903 108.800 0.118 0.000 2.253 249 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.209 249 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.209 249 G C 0.524 175.558 174.900 0.223 0.000 0.997 249 G CA 0.341 45.524 45.100 0.139 0.000 0.640 249 G HN 0.571 nan 8.290 nan 0.000 0.496 250 I N 1.048 121.756 120.570 0.231 0.000 2.264 250 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 250 I C 2.628 178.854 176.117 0.182 0.000 1.111 250 I CA 1.737 63.185 61.300 0.247 0.000 1.382 250 I CB -0.294 37.745 38.000 0.066 0.000 1.060 250 I HN 0.168 nan 8.210 nan 0.000 0.418 251 V N 0.780 120.755 119.914 0.103 0.000 3.141 251 V HA -0.184 3.935 4.120 -0.001 0.000 0.265 251 V C 2.489 178.598 176.094 0.026 0.000 1.126 251 V CA 1.691 64.024 62.300 0.055 0.000 1.141 251 V CB -0.705 31.093 31.823 -0.041 0.000 0.743 251 V HN 0.591 nan 8.190 nan 0.000 0.492 252 S N 0.538 116.257 115.700 0.031 0.000 2.423 252 S HA 0.048 4.518 4.470 -0.001 0.000 0.231 252 S C 1.829 176.420 174.600 -0.016 0.000 1.014 252 S CA 1.135 59.331 58.200 -0.007 0.000 0.965 252 S CB -0.095 63.085 63.200 -0.033 0.000 0.785 252 S HN 1.210 nan 8.310 nan 0.000 0.495 253 G N 2.020 110.828 108.800 0.014 0.000 2.141 253 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.242 253 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.242 253 G C 0.584 175.458 174.900 -0.043 0.000 0.982 253 G CA 0.403 45.510 45.100 0.012 0.000 0.662 253 G HN 0.806 nan 8.290 nan 0.000 0.527 254 K N -0.723 119.587 120.400 -0.150 0.000 2.487 254 K HA 0.258 4.578 4.320 -0.001 0.000 0.192 254 K C 1.024 177.417 176.600 -0.344 0.000 1.027 254 K CA 0.546 56.672 56.287 -0.269 0.000 1.054 254 K CB 0.033 32.310 32.500 -0.371 0.000 0.824 254 K HN 0.342 nan 8.250 nan 0.000 0.510 255 Y N 2.444 122.727 120.300 -0.028 0.000 2.571 255 Y HA 0.032 4.581 4.550 -0.001 0.000 0.275 255 Y C 1.345 177.227 175.900 -0.029 0.000 1.179 255 Y CA -0.775 57.305 58.100 -0.034 0.000 1.242 255 Y CB 0.082 38.515 38.460 -0.045 0.000 1.126 255 Y HN 0.265 nan 8.280 nan 0.000 0.524 256 D N -0.728 119.713 120.400 0.069 0.000 2.182 256 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 256 D C 0.966 177.285 176.300 0.033 0.000 0.986 256 D CA 1.357 55.383 54.000 0.042 0.000 0.847 256 D CB 0.028 40.836 40.800 0.013 0.000 0.942 256 D HN 0.223 nan 8.370 nan 0.000 0.467 257 S N -0.399 115.318 115.700 0.029 0.000 2.474 257 S HA 0.528 4.998 4.470 -0.001 0.000 0.224 257 S C 0.051 174.670 174.600 0.031 0.000 1.209 257 S CA 0.238 58.451 58.200 0.021 0.000 1.212 257 S CB -0.402 62.802 63.200 0.005 0.000 1.137 257 S HN 0.794 nan 8.310 nan 0.000 0.446 258 G N 2.048 110.883 108.800 0.059 0.000 2.483 258 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.521 258 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.521 258 G C -1.084 173.903 174.900 0.145 0.000 1.278 258 G CA -0.650 44.490 45.100 0.068 0.000 0.965 258 G HN 0.421 nan 8.290 nan 0.000 0.504 259 I N 2.038 122.681 120.570 0.122 0.000 2.287 259 I HA 0.311 4.480 4.170 -0.001 0.000 0.290 259 I C -1.860 174.317 176.117 0.100 0.000 1.069 259 I CA -2.148 59.266 61.300 0.190 0.000 1.237 259 I CB 0.059 38.115 38.000 0.093 0.000 1.418 259 I HN 0.146 nan 8.210 nan 0.000 0.481 260 P HA 0.135 nan 4.420 nan 0.000 0.265 260 P C -2.414 174.906 177.300 0.034 0.000 1.193 260 P CA -0.745 62.346 63.100 -0.016 0.000 0.765 260 P CB -0.121 31.500 31.700 -0.132 0.000 0.823 261 P HA -0.061 nan 4.420 nan 0.000 0.264 261 P C -0.517 176.966 177.300 0.306 0.000 1.183 261 P CA 0.598 63.807 63.100 0.181 0.000 0.763 261 P CB -0.084 31.762 31.700 0.244 0.000 0.807 262 Y N -0.729 119.545 120.300 -0.044 0.000 4.798 262 Y HA -0.275 4.274 4.550 -0.001 0.000 0.237 262 Y C 1.055 176.909 175.900 -0.076 0.000 1.017 262 Y CA 1.055 59.120 58.100 -0.058 0.000 2.010 262 Y CB -2.736 35.690 38.460 -0.056 0.000 1.582 262 Y HN 0.371 nan 8.280 nan 0.000 0.621 263 S N -0.104 115.615 115.700 0.033 0.000 2.614 263 S HA 0.316 4.785 4.470 -0.001 0.000 0.265 263 S C 1.402 175.976 174.600 -0.043 0.000 1.303 263 S CA -0.231 57.965 58.200 -0.006 0.000 1.000 263 S CB 1.737 64.938 63.200 0.002 0.000 0.935 263 S HN 0.450 nan 8.310 nan 0.000 0.551 264 R N 0.850 121.303 120.500 -0.078 0.000 2.096 264 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 264 R C 2.224 178.362 176.300 -0.270 0.000 1.139 264 R CA 1.682 57.622 56.100 -0.267 0.000 0.952 264 R CB -1.183 28.919 30.300 -0.330 0.000 0.854 264 R HN 0.871 nan 8.270 nan 0.000 0.436 265 A N 0.114 122.856 122.820 -0.129 0.000 2.186 265 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 265 A C 1.908 179.409 177.584 -0.139 0.000 1.159 265 A CA 1.710 53.620 52.037 -0.212 0.000 0.680 265 A CB -0.371 18.439 19.000 -0.317 0.000 0.787 265 A HN 0.615 nan 8.150 nan 0.000 0.467 266 S N -1.390 114.253 115.700 -0.096 0.000 2.540 266 S HA 0.385 4.855 4.470 -0.001 0.000 0.218 266 S C 0.452 174.972 174.600 -0.134 0.000 0.977 266 S CA -0.497 57.641 58.200 -0.103 0.000 0.918 266 S CB -0.407 62.735 63.200 -0.095 0.000 0.806 266 S HN 0.344 nan 8.310 nan 0.000 0.496 267 L N 1.877 123.016 121.223 -0.140 0.000 2.464 267 L HA 0.334 4.673 4.340 -0.001 0.000 0.264 267 L C 0.585 177.477 176.870 0.037 0.000 1.199 267 L CA -0.508 54.269 54.840 -0.104 0.000 0.818 267 L CB 0.438 42.370 42.059 -0.212 0.000 1.102 267 L HN 0.153 nan 8.230 nan 0.000 0.473 268 K N 0.680 121.109 120.400 0.048 0.000 2.368 268 K HA 0.281 4.600 4.320 -0.001 0.000 0.282 268 K C 0.713 177.404 176.600 0.152 0.000 1.035 268 K CA 0.828 57.154 56.287 0.066 0.000 0.973 268 K CB 0.448 32.966 32.500 0.029 0.000 0.957 268 K HN 0.766 nan 8.250 nan 0.000 0.474 269 G N 3.447 112.286 108.800 0.064 0.000 2.157 269 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 269 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 269 G C -0.238 174.503 174.900 -0.266 0.000 0.982 269 G CA 0.117 45.187 45.100 -0.050 0.000 0.650 269 G HN 0.661 nan 8.290 nan 0.000 0.527 270 Y N -0.189 120.078 120.300 -0.055 0.000 2.713 270 Y HA 0.407 4.957 4.550 -0.001 0.000 0.269 270 Y C 1.811 177.437 175.900 -0.457 0.000 1.106 270 Y CA 0.187 58.087 58.100 -0.334 0.000 1.174 270 Y CB 0.740 38.955 38.460 -0.409 0.000 1.186 270 Y HN 0.246 nan 8.280 nan 0.000 0.555 271 Q N 1.058 120.786 119.800 -0.121 0.000 2.170 271 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 271 Q C 2.079 178.025 176.000 -0.091 0.000 0.976 271 Q CA 2.343 58.096 55.803 -0.084 0.000 0.858 271 Q CB -0.330 28.408 28.738 -0.000 0.000 0.907 271 Q HN 0.687 nan 8.270 nan 0.000 0.433 272 W N -0.327 120.960 121.300 -0.023 0.000 2.342 272 W HA -0.179 4.480 4.660 -0.001 0.000 0.297 272 W C 1.295 177.816 176.519 0.004 0.000 1.213 272 W CA 0.719 58.056 57.345 -0.012 0.000 1.251 272 W CB -1.061 28.388 29.460 -0.017 0.000 1.136 272 W HN 0.280 nan 8.180 nan 0.000 0.526 273 L N 2.154 122.778 121.223 -0.999 0.000 2.056 273 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 273 L C 2.819 179.417 176.870 -0.453 0.000 1.078 273 L CA 2.419 56.711 54.840 -0.914 0.000 0.749 273 L CB -1.125 40.191 42.059 -1.239 0.000 0.901 273 L HN -0.032 nan 8.230 nan 0.000 0.433 274 K N -0.673 119.497 120.400 -0.382 0.000 2.063 274 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 274 K C 1.718 178.214 176.600 -0.173 0.000 1.048 274 K CA 1.838 57.967 56.287 -0.264 0.000 0.928 274 K CB -0.176 32.215 32.500 -0.181 0.000 0.713 274 K HN 0.388 nan 8.250 nan 0.000 0.442 275 D N 0.766 121.103 120.400 -0.105 0.000 2.117 275 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 275 D C 1.782 178.056 176.300 -0.044 0.000 0.987 275 D CA 1.217 55.191 54.000 -0.044 0.000 0.829 275 D CB -0.014 40.795 40.800 0.015 0.000 0.961 275 D HN 0.288 nan 8.370 nan 0.000 0.460 276 K N 0.303 120.682 120.400 -0.035 0.000 2.057 276 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 276 K C 2.354 178.892 176.600 -0.103 0.000 1.049 276 K CA 0.665 56.936 56.287 -0.027 0.000 0.931 276 K CB -0.075 32.447 32.500 0.036 0.000 0.714 276 K HN 0.172 nan 8.250 nan 0.000 0.440 277 I N 1.046 121.505 120.570 -0.185 0.000 2.226 277 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 277 I C 1.907 177.937 176.117 -0.145 0.000 1.100 277 I CA 1.205 62.365 61.300 -0.233 0.000 1.374 277 I CB -0.150 37.589 38.000 -0.435 0.000 1.057 277 I HN 0.119 nan 8.210 nan 0.000 0.413 278 L N 0.470 121.623 121.223 -0.116 0.000 2.591 278 L HA 0.055 4.394 4.340 -0.001 0.000 0.228 278 L C 1.395 178.233 176.870 -0.054 0.000 1.133 278 L CA -0.254 54.542 54.840 -0.072 0.000 0.880 278 L CB -0.462 41.561 42.059 -0.060 0.000 1.033 278 L HN 0.282 nan 8.230 nan 0.000 0.450 279 S N -1.241 114.425 115.700 -0.057 0.000 2.600 279 S HA -0.009 4.460 4.470 -0.001 0.000 0.265 279 S C 1.088 175.661 174.600 -0.045 0.000 1.325 279 S CA -0.483 57.693 58.200 -0.040 0.000 1.002 279 S CB 1.479 64.660 63.200 -0.030 0.000 0.921 279 S HN 0.254 nan 8.310 nan 0.000 0.554 280 E N 0.537 120.717 120.200 -0.034 0.000 2.058 280 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 280 E C 1.928 178.497 176.600 -0.051 0.000 0.997 280 E CA 1.631 58.010 56.400 -0.035 0.000 0.801 280 E CB -0.205 29.481 29.700 -0.023 0.000 0.746 280 E HN 0.891 nan 8.360 nan 0.000 0.450 281 E N -0.798 119.367 120.200 -0.057 0.000 2.150 281 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 281 E C 1.986 178.500 176.600 -0.142 0.000 0.985 281 E CA 0.962 57.309 56.400 -0.087 0.000 0.814 281 E CB -0.212 29.443 29.700 -0.074 0.000 0.752 281 E HN 0.362 nan 8.360 nan 0.000 0.466 282 G N 0.887 109.611 108.800 -0.126 0.000 2.422 282 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 282 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 282 G C 1.584 176.401 174.900 -0.138 0.000 1.146 282 G CA 0.304 45.310 45.100 -0.157 0.000 0.769 282 G HN 0.093 nan 8.290 nan 0.000 0.547 283 R N 0.060 120.504 120.500 -0.094 0.000 2.153 283 R HA 0.111 4.450 4.340 -0.001 0.000 0.218 283 R C 2.312 178.572 176.300 -0.066 0.000 1.072 283 R CA 0.653 56.715 56.100 -0.063 0.000 0.990 283 R CB -0.699 29.576 30.300 -0.042 0.000 0.889 283 R HN 0.426 nan 8.270 nan 0.000 0.452 284 R N 1.159 121.607 120.500 -0.087 0.000 2.148 284 R HA -0.045 4.294 4.340 -0.001 0.000 0.223 284 R C 1.877 178.114 176.300 -0.105 0.000 1.088 284 R CA 1.076 57.130 56.100 -0.075 0.000 0.985 284 R CB 0.140 30.398 30.300 -0.071 0.000 0.880 284 R HN 0.290 nan 8.270 nan 0.000 0.451 285 Q N -0.332 119.333 119.800 -0.225 0.000 2.079 285 Q HA -0.150 4.189 4.340 -0.001 0.000 0.200 285 Q C 2.090 178.059 176.000 -0.052 0.000 0.974 285 Q CA 0.993 56.571 55.803 -0.375 0.000 0.840 285 Q CB 0.022 28.243 28.738 -0.861 0.000 0.898 285 Q HN 0.317 nan 8.270 nan 0.000 0.430 286 Q N 0.433 120.206 119.800 -0.045 0.000 2.096 286 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 286 Q C 2.142 178.162 176.000 0.033 0.000 0.982 286 Q CA 1.565 57.383 55.803 0.023 0.000 0.850 286 Q CB -0.466 28.280 28.738 0.013 0.000 0.901 286 Q HN 0.396 nan 8.270 nan 0.000 0.422 287 A N 1.439 124.268 122.820 0.014 0.000 1.883 287 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 287 A C 2.106 179.712 177.584 0.036 0.000 1.186 287 A CA 1.937 53.985 52.037 0.018 0.000 0.624 287 A CB -0.412 18.592 19.000 0.007 0.000 0.822 287 A HN 0.318 nan 8.150 nan 0.000 0.444 288 K N -0.442 119.998 120.400 0.066 0.000 2.148 288 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 288 K C 1.828 178.469 176.600 0.070 0.000 1.050 288 K CA 1.068 57.406 56.287 0.085 0.000 0.942 288 K CB -0.333 32.267 32.500 0.166 0.000 0.724 288 K HN 0.465 nan 8.250 nan 0.000 0.446 289 L N 1.012 122.297 121.223 0.104 0.000 2.042 289 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 289 L C 2.469 179.350 176.870 0.018 0.000 1.076 289 L CA 1.077 55.953 54.840 0.060 0.000 0.749 289 L CB -0.399 41.714 42.059 0.090 0.000 0.893 289 L HN 0.091 nan 8.230 nan 0.000 0.432 290 K N 0.828 121.241 120.400 0.022 0.000 2.063 290 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 290 K C 1.860 178.460 176.600 -0.000 0.000 1.048 290 K CA 1.682 57.974 56.287 0.008 0.000 0.928 290 K CB -0.146 32.360 32.500 0.009 0.000 0.713 290 K HN 0.316 nan 8.250 nan 0.000 0.442 291 E N -0.137 120.063 120.200 0.001 0.000 2.072 291 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 291 E C 2.043 178.631 176.600 -0.020 0.000 0.985 291 E CA 1.305 57.701 56.400 -0.006 0.000 0.801 291 E CB -0.132 29.566 29.700 -0.003 0.000 0.750 291 E HN 0.255 nan 8.360 nan 0.000 0.452 292 L N 0.794 121.997 121.223 -0.034 0.000 2.046 292 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 292 L C 2.723 179.567 176.870 -0.044 0.000 1.077 292 L CA 0.952 55.755 54.840 -0.061 0.000 0.747 292 L CB -0.383 41.611 42.059 -0.108 0.000 0.896 292 L HN 0.139 nan 8.230 nan 0.000 0.432 293 Q N 0.746 120.527 119.800 -0.031 0.000 2.173 293 Q HA -0.247 4.092 4.340 -0.001 0.000 0.208 293 Q C 2.136 178.126 176.000 -0.018 0.000 0.989 293 Q CA 2.346 58.135 55.803 -0.023 0.000 0.872 293 Q CB -0.326 28.403 28.738 -0.015 0.000 0.909 293 Q HN 0.447 nan 8.270 nan 0.000 0.420 294 A N 0.225 123.036 122.820 -0.015 0.000 1.883 294 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 294 A C 2.191 179.769 177.584 -0.010 0.000 1.186 294 A CA 1.661 53.692 52.037 -0.011 0.000 0.624 294 A CB -0.804 18.191 19.000 -0.008 0.000 0.822 294 A HN 0.503 nan 8.150 nan 0.000 0.444 295 I N -0.283 120.279 120.570 -0.014 0.000 2.226 295 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 295 I C 2.992 179.103 176.117 -0.009 0.000 1.100 295 I CA 0.955 62.249 61.300 -0.010 0.000 1.374 295 I CB -0.485 37.506 38.000 -0.015 0.000 1.057 295 I HN 0.380 nan 8.210 nan 0.000 0.413 296 A N 0.893 123.704 122.820 -0.015 0.000 1.859 296 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 296 A C 2.223 179.803 177.584 -0.006 0.000 1.198 296 A CA 2.045 54.075 52.037 -0.011 0.000 0.629 296 A CB -0.791 18.199 19.000 -0.017 0.000 0.830 296 A HN 0.455 nan 8.150 nan 0.000 0.446 297 E N -0.745 119.450 120.200 -0.008 0.000 2.118 297 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 297 E C 2.258 178.856 176.600 -0.003 0.000 0.992 297 E CA 1.277 57.673 56.400 -0.006 0.000 0.804 297 E CB -0.200 29.496 29.700 -0.006 0.000 0.741 297 E HN 0.531 nan 8.360 nan 0.000 0.458 298 R N 0.127 120.625 120.500 -0.003 0.000 2.189 298 R HA -0.048 4.292 4.340 -0.001 0.000 0.223 298 R C 2.063 178.364 176.300 0.002 0.000 1.092 298 R CA 0.702 56.802 56.100 -0.000 0.000 0.989 298 R CB 0.017 30.317 30.300 0.000 0.000 0.876 298 R HN 0.190 nan 8.270 nan 0.000 0.457 299 L N -1.517 119.707 121.223 0.003 0.000 2.513 299 L HA 0.228 4.568 4.340 -0.001 0.000 0.222 299 L C 1.011 177.884 176.870 0.004 0.000 1.096 299 L CA 0.370 55.214 54.840 0.005 0.000 0.857 299 L CB 0.472 42.536 42.059 0.009 0.000 1.026 299 L HN 0.412 nan 8.230 nan 0.000 0.469 300 G N 0.636 109.437 108.800 0.002 0.000 2.142 300 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.225 300 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.225 300 G C 0.049 174.950 174.900 0.002 0.000 1.015 300 G CA -0.005 45.096 45.100 0.001 0.000 0.716 300 G HN 0.433 nan 8.290 nan 0.000 0.508 301 C N -1.072 118.229 119.300 0.002 0.000 3.044 301 C HA 0.986 5.446 4.460 -0.001 0.000 0.315 301 C C 0.921 175.910 174.990 -0.002 0.000 1.320 301 C CA 0.103 59.122 59.018 0.002 0.000 1.582 301 C CB 1.402 29.146 27.740 0.007 0.000 2.039 301 C HN 1.323 nan 8.230 nan 0.000 0.466 302 T N -0.443 114.110 114.554 -0.002 0.000 2.788 302 T HA 0.356 4.705 4.350 -0.001 0.000 0.280 302 T C 0.809 175.502 174.700 -0.011 0.000 0.984 302 T CA -0.274 61.822 62.100 -0.007 0.000 0.972 302 T CB 0.620 69.484 68.868 -0.007 0.000 1.039 302 T HN 0.973 nan 8.240 nan 0.000 0.530 303 L N 1.492 122.704 121.223 -0.019 0.000 2.017 303 L HA 0.186 4.525 4.340 -0.001 0.000 0.208 303 L C -0.855 175.999 176.870 -0.028 0.000 1.073 303 L CA 1.506 56.328 54.840 -0.030 0.000 0.745 303 L CB -1.750 40.290 42.059 -0.032 0.000 0.894 303 L HN 0.529 nan 8.230 nan 0.000 0.432 304 P HA -0.198 nan 4.420 nan 0.000 0.215 304 P C 1.495 178.800 177.300 0.008 0.000 1.153 304 P CA 1.552 64.650 63.100 -0.004 0.000 0.853 304 P CB -0.053 31.648 31.700 0.002 0.000 0.788 305 Q N -1.178 118.628 119.800 0.010 0.000 2.124 305 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 305 Q C 2.101 178.118 176.000 0.028 0.000 0.977 305 Q CA 1.006 56.821 55.803 0.020 0.000 0.850 305 Q CB -0.804 27.944 28.738 0.016 0.000 0.901 305 Q HN 0.196 nan 8.270 nan 0.000 0.429 306 L N 0.665 121.897 121.223 0.015 0.000 2.027 306 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 306 L C 2.183 179.081 176.870 0.046 0.000 1.074 306 L CA 2.072 56.925 54.840 0.022 0.000 0.745 306 L CB -0.747 41.303 42.059 -0.015 0.000 0.898 306 L HN 0.103 nan 8.230 nan 0.000 0.433 307 A N -0.259 122.558 122.820 -0.006 0.000 1.902 307 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 307 A C 2.273 179.927 177.584 0.117 0.000 1.181 307 A CA 2.097 54.124 52.037 -0.016 0.000 0.623 307 A CB -0.864 18.081 19.000 -0.091 0.000 0.818 307 A HN 0.528 nan 8.150 nan 0.000 0.443 308 I N -0.403 120.218 120.570 0.085 0.000 2.202 308 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 308 I C 2.972 179.150 176.117 0.101 0.000 1.091 308 I CA 0.992 62.348 61.300 0.093 0.000 1.368 308 I CB -0.373 37.664 38.000 0.061 0.000 1.058 308 I HN 0.347 nan 8.210 nan 0.000 0.410 309 A N 0.122 122.997 122.820 0.093 0.000 1.933 309 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 309 A C 2.106 179.753 177.584 0.105 0.000 1.175 309 A CA 1.498 53.580 52.037 0.075 0.000 0.628 309 A CB -1.201 17.838 19.000 0.065 0.000 0.814 309 A HN 0.681 nan 8.150 nan 0.000 0.444 310 W N 0.139 121.411 121.300 -0.047 0.000 2.358 310 W HA -0.240 4.419 4.660 -0.002 0.000 0.303 310 W C 2.174 178.671 176.519 -0.037 0.000 1.208 310 W CA 1.873 59.183 57.345 -0.058 0.000 1.274 310 W CB -0.601 28.797 29.460 -0.104 0.000 1.138 310 W HN 0.339 nan 8.180 nan 0.000 0.515 311 C N 0.205 119.589 119.300 0.140 0.000 2.419 311 C HA -0.116 4.344 4.460 -0.001 0.000 0.281 311 C C 2.441 177.440 174.990 0.015 0.000 1.336 311 C CA 0.831 59.880 59.018 0.052 0.000 1.770 311 C CB -1.488 26.345 27.740 0.154 0.000 1.929 311 C HN 0.305 nan 8.230 nan 0.000 0.509 312 L N 0.969 122.169 121.223 -0.038 0.000 2.628 312 L HA 0.075 4.414 4.340 -0.001 0.000 0.229 312 L C 2.576 179.372 176.870 -0.123 0.000 1.137 312 L CA 0.120 54.911 54.840 -0.081 0.000 0.909 312 L CB -0.480 41.541 42.059 -0.064 0.000 1.137 312 L HN 0.456 nan 8.230 nan 0.000 0.470 313 R N -0.364 120.033 120.500 -0.171 0.000 2.152 313 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 313 R C 0.241 176.435 176.300 -0.177 0.000 1.117 313 R CA 0.848 56.844 56.100 -0.174 0.000 0.981 313 R CB -0.298 29.860 30.300 -0.236 0.000 0.870 313 R HN 0.245 nan 8.270 nan 0.000 0.451 314 N N 1.099 119.670 118.700 -0.216 0.000 2.405 314 N HA 0.045 4.784 4.740 -0.001 0.000 0.299 314 N C -0.229 175.151 175.510 -0.217 0.000 1.075 314 N CA -0.404 52.520 53.050 -0.209 0.000 0.884 314 N CB 1.855 40.196 38.487 -0.243 0.000 1.194 314 N HN 0.090 nan 8.380 nan 0.000 0.491 315 E N 0.631 120.706 120.200 -0.208 0.000 2.333 315 E HA -0.046 4.303 4.350 -0.001 0.000 0.198 315 E C 1.735 178.129 176.600 -0.343 0.000 1.007 315 E CA 0.629 56.886 56.400 -0.238 0.000 0.845 315 E CB -0.264 29.309 29.700 -0.211 0.000 0.766 315 E HN 0.805 nan 8.360 nan 0.000 0.507 316 G N 0.566 109.148 108.800 -0.363 0.000 2.462 316 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 316 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 316 G C 0.562 175.220 174.900 -0.403 0.000 1.121 316 G CA 0.376 45.209 45.100 -0.446 0.000 0.758 316 G HN 0.169 nan 8.290 nan 0.000 0.559 317 V N 1.088 120.801 119.914 -0.334 0.000 2.406 317 V HA 0.231 4.351 4.120 -0.001 0.000 0.272 317 V C 1.040 176.999 176.094 -0.224 0.000 1.043 317 V CA -0.093 62.041 62.300 -0.277 0.000 0.915 317 V CB 1.475 33.152 31.823 -0.243 0.000 0.988 317 V HN 0.219 nan 8.190 nan 0.000 0.466 318 S N 2.812 118.397 115.700 -0.193 0.000 2.377 318 S HA 0.012 4.482 4.470 -0.001 0.000 0.223 318 S C 0.790 175.302 174.600 -0.146 0.000 1.030 318 S CA 0.961 59.065 58.200 -0.160 0.000 0.970 318 S CB 0.157 63.285 63.200 -0.121 0.000 0.830 318 S HN 0.747 nan 8.310 nan 0.000 0.473 319 S N -0.177 115.451 115.700 -0.121 0.000 2.537 319 S HA 0.527 4.996 4.470 -0.001 0.000 0.271 319 S C -1.609 172.951 174.600 -0.065 0.000 1.148 319 S CA -0.676 57.453 58.200 -0.117 0.000 0.868 319 S CB 1.514 64.647 63.200 -0.113 0.000 1.115 319 S HN -0.056 nan 8.310 nan 0.000 0.461 320 V N 4.772 124.653 119.914 -0.055 0.000 2.384 320 V HA 0.466 4.585 4.120 -0.001 0.000 0.287 320 V C -0.273 175.832 176.094 0.019 0.000 1.020 320 V CA -0.640 61.669 62.300 0.015 0.000 0.850 320 V CB 1.274 33.117 31.823 0.034 0.000 0.987 320 V HN 0.787 nan 8.190 nan 0.000 0.436 321 L N 6.293 127.560 121.223 0.074 0.000 2.313 321 L HA 0.418 4.758 4.340 -0.001 0.000 0.282 321 L C -0.124 176.813 176.870 0.112 0.000 1.092 321 L CA -0.040 54.845 54.840 0.076 0.000 0.831 321 L CB 0.617 42.745 42.059 0.115 0.000 1.159 321 L HN 0.440 nan 8.230 nan 0.000 0.442 322 L N 2.548 123.815 121.223 0.073 0.000 2.439 322 L HA 0.691 5.030 4.340 -0.001 0.000 0.259 322 L C 0.651 177.594 176.870 0.122 0.000 1.129 322 L CA -0.423 54.474 54.840 0.095 0.000 0.803 322 L CB 1.220 43.318 42.059 0.065 0.000 1.161 322 L HN 0.623 nan 8.230 nan 0.000 0.462 323 G N 0.199 109.075 108.800 0.128 0.000 2.591 323 G HA2 0.768 4.727 3.960 -0.001 0.000 0.306 323 G HA3 0.768 4.727 3.960 -0.001 0.000 0.306 323 G C -1.734 173.226 174.900 0.101 0.000 1.334 323 G CA -0.359 44.818 45.100 0.129 0.000 0.981 323 G HN 0.804 nan 8.290 nan 0.000 0.491 324 A N 0.675 123.558 122.820 0.107 0.000 2.555 324 A HA 0.683 5.002 4.320 -0.001 0.000 0.297 324 A C 0.451 178.084 177.584 0.081 0.000 1.060 324 A CA 0.218 52.305 52.037 0.084 0.000 0.710 324 A CB 1.192 20.249 19.000 0.095 0.000 1.282 324 A HN 1.668 nan 8.150 nan 0.000 0.399 325 S N 0.404 116.128 115.700 0.039 0.000 2.511 325 S HA 0.243 4.712 4.470 -0.001 0.000 0.214 325 S C 0.337 174.955 174.600 0.030 0.000 0.997 325 S CA 0.639 58.852 58.200 0.023 0.000 0.908 325 S CB -0.515 62.676 63.200 -0.014 0.000 0.803 325 S HN 1.423 nan 8.310 nan 0.000 0.504 326 N N -0.630 118.096 118.700 0.042 0.000 2.825 326 N HA 0.656 5.395 4.740 -0.001 0.000 0.253 326 N C 0.348 175.902 175.510 0.072 0.000 1.426 326 N CA -0.372 52.710 53.050 0.053 0.000 0.851 326 N CB 0.725 39.230 38.487 0.029 0.000 1.470 326 N HN -0.051 nan 8.380 nan 0.000 0.517 327 A N -0.353 122.532 122.820 0.107 0.000 2.015 327 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 327 A C 1.749 179.375 177.584 0.069 0.000 1.163 327 A CA 1.599 53.699 52.037 0.105 0.000 0.646 327 A CB -0.916 18.219 19.000 0.226 0.000 0.806 327 A HN 0.848 nan 8.150 nan 0.000 0.448 328 E N -0.150 120.084 120.200 0.056 0.000 2.051 328 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 328 E C 2.143 178.760 176.600 0.028 0.000 0.991 328 E CA 1.377 57.798 56.400 0.036 0.000 0.799 328 E CB -0.149 29.564 29.700 0.020 0.000 0.748 328 E HN 0.780 nan 8.360 nan 0.000 0.449 329 Q N 0.165 119.981 119.800 0.027 0.000 2.020 329 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 329 Q C 2.391 178.412 176.000 0.035 0.000 0.982 329 Q CA 1.315 57.133 55.803 0.024 0.000 0.838 329 Q CB -0.224 28.528 28.738 0.022 0.000 0.899 329 Q HN 0.256 nan 8.270 nan 0.000 0.423 330 L N 0.370 121.620 121.223 0.045 0.000 2.012 330 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 330 L C 2.136 179.030 176.870 0.040 0.000 1.073 330 L CA 1.760 56.631 54.840 0.051 0.000 0.748 330 L CB -0.392 41.702 42.059 0.059 0.000 0.891 330 L HN 0.242 nan 8.230 nan 0.000 0.431 331 M N -0.787 118.833 119.600 0.033 0.000 2.159 331 M HA -0.191 4.288 4.480 -0.001 0.000 0.263 331 M C 2.205 178.521 176.300 0.026 0.000 1.063 331 M CA 1.471 56.788 55.300 0.029 0.000 1.110 331 M CB -1.287 31.331 32.600 0.030 0.000 1.374 331 M HN 0.455 nan 8.290 nan 0.000 0.411 332 E N 0.622 120.837 120.200 0.025 0.000 2.031 332 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 332 E C 1.708 178.323 176.600 0.024 0.000 0.994 332 E CA 1.403 57.815 56.400 0.020 0.000 0.800 332 E CB -0.009 29.699 29.700 0.014 0.000 0.752 332 E HN 0.630 nan 8.360 nan 0.000 0.447 333 N N 0.330 119.048 118.700 0.029 0.000 2.069 333 N HA -0.180 4.559 4.740 -0.001 0.000 0.191 333 N C 2.070 177.601 175.510 0.036 0.000 1.031 333 N CA 1.332 54.403 53.050 0.035 0.000 0.852 333 N CB -0.186 38.327 38.487 0.043 0.000 1.018 333 N HN 0.194 nan 8.380 nan 0.000 0.423 334 I N 0.868 121.461 120.570 0.039 0.000 2.423 334 I HA -0.160 4.009 4.170 -0.001 0.000 0.254 334 I C 2.374 178.514 176.117 0.040 0.000 1.151 334 I CA 0.784 62.112 61.300 0.045 0.000 1.421 334 I CB -0.542 37.485 38.000 0.045 0.000 1.079 334 I HN 0.243 nan 8.210 nan 0.000 0.431 335 G N 0.457 109.274 108.800 0.029 0.000 2.559 335 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.216 335 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.216 335 G C 1.801 176.716 174.900 0.025 0.000 1.126 335 G CA 0.647 45.760 45.100 0.022 0.000 0.778 335 G HN 0.488 nan 8.290 nan 0.000 0.543 336 A N 0.899 123.737 122.820 0.030 0.000 2.024 336 A HA 0.001 4.321 4.320 -0.001 0.000 0.220 336 A C 2.274 179.878 177.584 0.032 0.000 1.164 336 A CA 0.980 53.036 52.037 0.032 0.000 0.643 336 A CB -0.289 18.733 19.000 0.036 0.000 0.806 336 A HN 0.417 nan 8.150 nan 0.000 0.451 337 I N -0.836 119.757 120.570 0.038 0.000 2.335 337 I HA -0.300 3.869 4.170 -0.001 0.000 0.251 337 I C 2.450 178.584 176.117 0.028 0.000 1.129 337 I CA 1.379 62.705 61.300 0.043 0.000 1.402 337 I CB -0.256 37.791 38.000 0.079 0.000 1.069 337 I HN 0.300 nan 8.210 nan 0.000 0.424 338 Q N -0.101 119.711 119.800 0.021 0.000 2.297 338 Q HA -0.061 4.279 4.340 -0.001 0.000 0.204 338 Q C 2.152 178.161 176.000 0.014 0.000 0.962 338 Q CA 0.885 56.696 55.803 0.013 0.000 0.879 338 Q CB -0.209 28.534 28.738 0.008 0.000 0.947 338 Q HN 0.370 nan 8.270 nan 0.000 0.462 339 V N -0.078 119.848 119.914 0.019 0.000 2.591 339 V HA -0.156 3.964 4.120 -0.001 0.000 0.249 339 V C 2.001 178.109 176.094 0.023 0.000 1.053 339 V CA 0.798 63.111 62.300 0.022 0.000 1.068 339 V CB -0.491 31.349 31.823 0.028 0.000 0.689 339 V HN 0.328 nan 8.190 nan 0.000 0.462 340 L N 0.187 121.423 121.223 0.020 0.000 2.010 340 L HA -0.226 4.113 4.340 -0.001 0.000 0.219 340 L C 0.080 176.955 176.870 0.009 0.000 1.077 340 L CA 2.293 57.141 54.840 0.013 0.000 0.773 340 L CB -1.746 40.315 42.059 0.003 0.000 0.892 340 L HN 0.366 nan 8.230 nan 0.000 0.436 341 P HA -0.169 nan 4.420 nan 0.000 0.223 341 P C 0.851 178.156 177.300 0.008 0.000 1.144 341 P CA 1.352 64.455 63.100 0.005 0.000 0.783 341 P CB 0.006 31.709 31.700 0.004 0.000 0.771 342 K N -1.040 119.368 120.400 0.014 0.000 2.404 342 K HA 0.148 4.467 4.320 -0.001 0.000 0.194 342 K C 0.476 177.091 176.600 0.025 0.000 1.023 342 K CA 0.025 56.322 56.287 0.017 0.000 1.094 342 K CB 0.058 32.568 32.500 0.017 0.000 0.841 342 K HN 0.190 nan 8.250 nan 0.000 0.523 343 L N 3.359 124.600 121.223 0.029 0.000 2.391 343 L HA 0.061 4.401 4.340 -0.001 0.000 0.249 343 L C 0.416 177.308 176.870 0.037 0.000 1.308 343 L CA -0.517 54.349 54.840 0.044 0.000 1.209 343 L CB -0.536 41.551 42.059 0.047 0.000 1.401 343 L HN 0.135 nan 8.230 nan 0.000 0.416 344 S N -0.806 114.916 115.700 0.036 0.000 2.600 344 S HA 0.070 4.539 4.470 -0.001 0.000 0.265 344 S C 1.441 176.074 174.600 0.054 0.000 1.325 344 S CA -0.217 58.001 58.200 0.030 0.000 1.002 344 S CB 1.452 64.663 63.200 0.018 0.000 0.921 344 S HN 0.584 nan 8.310 nan 0.000 0.554 345 S N 0.766 116.494 115.700 0.048 0.000 2.419 345 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 345 S C 1.904 176.576 174.600 0.120 0.000 1.019 345 S CA 1.262 59.521 58.200 0.100 0.000 0.982 345 S CB -1.053 62.172 63.200 0.041 0.000 0.789 345 S HN 0.818 nan 8.310 nan 0.000 0.490 346 S N 1.269 116.983 115.700 0.022 0.000 2.371 346 S HA 0.021 4.491 4.470 -0.001 0.000 0.224 346 S C 1.838 176.483 174.600 0.075 0.000 1.029 346 S CA 0.923 59.125 58.200 0.002 0.000 0.978 346 S CB -0.474 62.714 63.200 -0.020 0.000 0.833 346 S HN 0.474 nan 8.310 nan 0.000 0.466 347 I N 1.875 122.489 120.570 0.074 0.000 2.315 347 I HA -0.078 4.092 4.170 -0.001 0.000 0.248 347 I C 2.388 178.576 176.117 0.118 0.000 1.117 347 I CA 0.939 62.287 61.300 0.079 0.000 1.404 347 I CB -1.522 36.517 38.000 0.065 0.000 1.071 347 I HN 0.216 nan 8.210 nan 0.000 0.419 348 V N 0.412 120.420 119.914 0.157 0.000 2.343 348 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 348 V C 2.475 178.658 176.094 0.148 0.000 1.051 348 V CA 1.805 64.212 62.300 0.177 0.000 1.036 348 V CB -1.087 30.825 31.823 0.148 0.000 0.654 348 V HN 0.353 nan 8.190 nan 0.000 0.451 349 H N 0.219 119.315 119.070 0.044 0.000 2.387 349 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 349 H C 2.379 177.719 175.328 0.021 0.000 1.090 349 H CA 1.682 57.747 56.048 0.028 0.000 1.332 349 H CB -0.082 29.688 29.762 0.013 0.000 1.386 349 H HN 0.511 nan 8.280 nan 0.000 0.516 350 E N 0.074 120.358 120.200 0.140 0.000 2.077 350 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 350 E C 2.106 178.724 176.600 0.030 0.000 0.989 350 E CA 1.165 57.606 56.400 0.069 0.000 0.800 350 E CB -0.067 29.662 29.700 0.049 0.000 0.746 350 E HN 0.454 nan 8.360 nan 0.000 0.452 351 I N 1.439 122.025 120.570 0.026 0.000 2.226 351 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 351 I C 1.937 178.026 176.117 -0.047 0.000 1.100 351 I CA 0.920 62.196 61.300 -0.039 0.000 1.374 351 I CB -0.251 37.719 38.000 -0.049 0.000 1.057 351 I HN 0.036 nan 8.210 nan 0.000 0.413 352 D N 0.634 121.034 120.400 -0.001 0.000 2.117 352 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 352 D C 2.391 178.678 176.300 -0.021 0.000 0.987 352 D CA 1.304 55.293 54.000 -0.018 0.000 0.829 352 D CB -0.048 40.718 40.800 -0.056 0.000 0.961 352 D HN 0.195 nan 8.370 nan 0.000 0.460 353 S N 0.406 116.103 115.700 -0.004 0.000 2.368 353 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 353 S C 2.205 176.806 174.600 0.000 0.000 1.030 353 S CA 0.554 58.757 58.200 0.005 0.000 0.999 353 S CB -0.062 63.152 63.200 0.023 0.000 0.844 353 S HN 0.281 nan 8.310 nan 0.000 0.459 354 I N 1.162 121.726 120.570 -0.010 0.000 2.163 354 I HA -0.149 4.020 4.170 -0.001 0.000 0.240 354 I C 2.058 178.173 176.117 -0.004 0.000 1.081 354 I CA 1.109 62.402 61.300 -0.012 0.000 1.353 354 I CB -0.373 37.608 38.000 -0.032 0.000 1.054 354 I HN 0.221 nan 8.210 nan 0.000 0.407 355 L N 0.490 121.692 121.223 -0.036 0.000 2.093 355 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 355 L C 1.815 178.705 176.870 0.034 0.000 1.085 355 L CA 1.091 55.924 54.840 -0.013 0.000 0.755 355 L CB -1.038 40.949 42.059 -0.121 0.000 0.904 355 L HN 0.541 nan 8.230 nan 0.000 0.435 356 G N 1.059 109.866 108.800 0.012 0.000 2.203 356 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.263 356 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.263 356 G C 0.302 175.222 174.900 0.033 0.000 1.012 356 G CA 0.752 45.864 45.100 0.020 0.000 0.749 356 G HN 0.634 nan 8.290 nan 0.000 0.512 357 N N -0.433 118.289 118.700 0.035 0.000 2.351 357 N HA 0.117 4.856 4.740 -0.001 0.000 0.254 357 N C 0.260 175.794 175.510 0.040 0.000 1.241 357 N CA -0.108 52.978 53.050 0.060 0.000 0.883 357 N CB 0.333 38.880 38.487 0.100 0.000 1.202 357 N HN 0.482 nan 8.380 nan 0.000 0.512 358 K N 2.603 122.994 120.400 -0.016 0.000 2.453 358 K HA 0.095 4.415 4.320 -0.001 0.000 0.280 358 K C -1.893 174.650 176.600 -0.095 0.000 1.045 358 K CA -0.937 55.323 56.287 -0.045 0.000 1.059 358 K CB 0.478 32.913 32.500 -0.109 0.000 0.901 358 K HN 0.166 nan 8.250 nan 0.000 0.475 359 P HA -0.041 nan 4.420 nan 0.000 0.272 359 P C -1.112 176.183 177.300 -0.009 0.000 1.230 359 P CA 0.035 63.173 63.100 0.064 0.000 0.788 359 P CB 0.317 32.070 31.700 0.089 0.000 0.949 360 Y N -0.201 120.107 120.300 0.013 0.000 2.327 360 Y HA 0.247 4.796 4.550 -0.001 0.000 0.336 360 Y C 1.334 177.236 175.900 0.004 0.000 1.035 360 Y CA 0.108 58.213 58.100 0.008 0.000 1.165 360 Y CB 0.852 39.318 38.460 0.010 0.000 1.181 360 Y HN 0.256 nan 8.280 nan 0.000 0.494 361 S N 0.000 115.772 115.700 0.119 0.000 2.498 361 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 361 S CA 0.000 58.243 58.200 0.072 0.000 1.107 361 S CB 0.000 63.218 63.200 0.029 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517