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 1i41_1_J DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.851 175.900 -0.082 0.000 1.272 50 Y CA 0.000 58.055 58.100 -0.076 0.000 1.940 50 Y CB 0.000 38.391 38.460 -0.114 0.000 1.050 51 A N 0.080 122.825 122.820 -0.126 0.000 2.572 51 A HA 0.546 4.866 4.320 0.000 0.000 0.295 51 A C 0.753 178.244 177.584 -0.155 0.000 1.072 51 A CA 0.088 51.999 52.037 -0.210 0.000 0.691 51 A CB 0.703 19.492 19.000 -0.353 0.000 1.291 51 A HN 0.785 nan 8.150 nan 0.000 0.404 52 S N 0.782 116.477 115.700 -0.009 0.000 2.374 52 S HA -0.216 4.254 4.470 0.000 0.000 0.227 52 S C 1.306 175.938 174.600 0.052 0.000 1.037 52 S CA 2.153 60.376 58.200 0.038 0.000 1.024 52 S CB -1.018 62.237 63.200 0.091 0.000 0.861 52 S HN 1.625 nan 8.310 nan 0.000 0.456 53 F N 1.269 121.216 119.950 -0.005 0.000 2.707 53 F HA 0.593 5.120 4.527 0.000 0.000 0.299 53 F C 0.004 175.803 175.800 -0.002 0.000 1.259 53 F CA -0.534 57.460 58.000 -0.009 0.000 1.437 53 F CB -0.539 38.447 39.000 -0.023 0.000 1.071 53 F HN 0.049 nan 8.300 nan 0.000 0.518 54 L N 1.974 123.033 121.223 -0.273 0.000 2.611 54 L HA 0.293 4.633 4.340 0.000 0.000 0.263 54 L C -0.379 176.420 176.870 -0.118 0.000 0.969 54 L CA -0.277 54.418 54.840 -0.241 0.000 0.894 54 L CB 1.552 43.393 42.059 -0.363 0.000 1.229 54 L HN 0.180 nan 8.230 nan 0.000 0.416 55 N N 0.194 118.853 118.700 -0.067 0.000 2.297 55 N HA 0.012 4.752 4.740 0.000 0.000 0.208 55 N C 0.551 176.036 175.510 -0.041 0.000 1.176 55 N CA 0.008 53.033 53.050 -0.042 0.000 0.882 55 N CB 1.507 39.983 38.487 -0.019 0.000 1.134 55 N HN 0.484 nan 8.380 nan 0.000 0.489 56 S N 0.826 116.499 115.700 -0.045 0.000 2.554 56 S HA 0.181 4.651 4.470 0.000 0.000 0.278 56 S C 0.635 175.189 174.600 -0.077 0.000 1.242 56 S CA -0.415 57.759 58.200 -0.043 0.000 1.051 56 S CB 1.707 64.895 63.200 -0.021 0.000 0.986 56 S HN -0.090 nan 8.310 nan 0.000 0.502 57 D N 4.215 124.568 120.400 -0.078 0.000 2.103 57 D HA -0.054 4.586 4.640 0.000 0.000 0.190 57 D C 2.144 178.325 176.300 -0.199 0.000 0.997 57 D CA 2.058 55.989 54.000 -0.114 0.000 0.833 57 D CB -1.066 39.680 40.800 -0.089 0.000 0.961 57 D HN 0.799 nan 8.370 nan 0.000 0.447 58 G N 0.192 108.838 108.800 -0.256 0.000 2.574 58 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 58 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 58 G C 1.877 176.470 174.900 -0.512 0.000 1.173 58 G CA 1.721 46.395 45.100 -0.709 0.000 0.772 58 G HN 0.289 nan 8.290 nan 0.000 0.585 59 S N -0.274 115.293 115.700 -0.221 0.000 2.387 59 S HA -0.136 4.334 4.470 0.000 0.000 0.230 59 S C 2.504 177.042 174.600 -0.102 0.000 1.035 59 S CA 1.272 59.417 58.200 -0.091 0.000 1.014 59 S CB -0.283 62.881 63.200 -0.060 0.000 0.836 59 S HN 0.233 nan 8.310 nan 0.000 0.466 60 V N 1.937 121.749 119.914 -0.170 0.000 2.244 60 V HA -0.199 3.921 4.120 0.000 0.000 0.244 60 V C 2.671 178.626 176.094 -0.232 0.000 1.042 60 V CA 1.658 63.831 62.300 -0.212 0.000 1.006 60 V CB -1.368 30.339 31.823 -0.193 0.000 0.641 60 V HN 0.541 nan 8.190 nan 0.000 0.446 61 A N -0.266 122.412 122.820 -0.237 0.000 1.985 61 A HA -0.286 4.034 4.320 0.000 0.000 0.223 61 A C 2.145 179.606 177.584 -0.204 0.000 1.189 61 A CA 2.571 54.474 52.037 -0.223 0.000 0.658 61 A CB -0.650 18.201 19.000 -0.248 0.000 0.820 61 A HN 0.562 nan 8.150 nan 0.000 0.464 62 I N -2.371 118.084 120.570 -0.192 0.000 2.188 62 I HA -0.133 4.037 4.170 0.000 0.000 0.237 62 I C 1.943 177.902 176.117 -0.264 0.000 1.073 62 I CA 1.352 62.534 61.300 -0.197 0.000 1.359 62 I CB -0.316 37.600 38.000 -0.140 0.000 1.083 62 I HN 0.363 nan 8.210 nan 0.000 0.412 63 H N 0.568 119.544 119.070 -0.157 0.000 2.539 63 H HA 0.381 4.937 4.556 0.000 0.000 0.269 63 H C 0.649 175.772 175.328 -0.341 0.000 0.980 63 H CA -0.049 55.915 56.048 -0.140 0.000 1.152 63 H CB -0.161 29.583 29.762 -0.030 0.000 1.407 63 H HN 0.203 nan 8.280 nan 0.000 0.564 64 A N 1.071 123.650 122.820 -0.401 0.000 2.545 64 A HA 0.390 4.710 4.320 0.000 0.000 0.253 64 A C 1.475 178.768 177.584 -0.487 0.000 1.074 64 A CA 0.566 52.144 52.037 -0.766 0.000 0.760 64 A CB -0.839 17.868 19.000 -0.488 0.000 1.005 64 A HN 0.665 nan 8.150 nan 0.000 0.506 65 G N 2.041 110.544 108.800 -0.495 0.000 2.273 65 G HA2 -0.226 3.734 3.960 0.000 0.000 0.280 65 G HA3 -0.226 3.734 3.960 0.000 0.000 0.280 65 G C 0.203 175.141 174.900 0.063 0.000 1.047 65 G CA 0.925 46.038 45.100 0.022 0.000 0.869 65 G HN 0.902 nan 8.290 nan 0.000 0.502 66 E N -2.047 118.224 120.200 0.119 0.000 3.575 66 E HA 0.095 4.445 4.350 0.000 0.000 0.263 66 E C 2.035 178.752 176.600 0.195 0.000 1.230 66 E CA -0.086 56.382 56.400 0.113 0.000 1.875 66 E CB -0.026 29.687 29.700 0.023 0.000 1.961 66 E HN 0.126 nan 8.360 nan 0.000 0.904 67 R N 1.655 122.320 120.500 0.275 0.000 2.133 67 R HA -0.091 4.249 4.340 0.000 0.000 0.247 67 R C 1.945 178.416 176.300 0.285 0.000 1.151 67 R CA 1.581 57.885 56.100 0.340 0.000 0.971 67 R CB -0.414 30.166 30.300 0.466 0.000 0.866 67 R HN 0.188 nan 8.270 nan 0.000 0.447 68 L N -1.773 119.639 121.223 0.316 0.000 2.307 68 L HA 0.283 4.623 4.340 0.000 0.000 0.211 68 L C 0.951 177.897 176.870 0.127 0.000 1.099 68 L CA 0.382 55.333 54.840 0.186 0.000 0.816 68 L CB 0.029 42.130 42.059 0.070 0.000 0.952 68 L HN 0.432 nan 8.230 nan 0.000 0.455 69 G N -1.104 107.784 108.800 0.148 0.000 2.340 69 G HA2 0.247 4.207 3.960 0.000 0.000 0.298 69 G HA3 0.247 4.207 3.960 0.000 0.000 0.298 69 G C -0.475 174.490 174.900 0.109 0.000 1.498 69 G CA -0.646 44.516 45.100 0.104 0.000 0.847 69 G HN -0.146 nan 8.290 nan 0.000 0.594 70 R N -0.987 119.563 120.500 0.084 0.000 2.507 70 R HA 0.395 4.735 4.340 0.000 0.000 0.230 70 R C 1.706 178.052 176.300 0.076 0.000 0.897 70 R CA 1.220 57.369 56.100 0.082 0.000 1.006 70 R CB 0.708 31.053 30.300 0.075 0.000 1.341 70 R HN 1.873 nan 8.270 nan 0.000 0.604 71 G N 1.267 110.104 108.800 0.060 0.000 2.217 71 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 71 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 71 G C 0.135 175.062 174.900 0.045 0.000 0.990 71 G CA 0.214 45.342 45.100 0.047 0.000 0.627 71 G HN 0.337 nan 8.290 nan 0.000 0.522 72 I N 2.332 122.935 120.570 0.056 0.000 2.833 72 I HA 0.475 4.645 4.170 0.000 0.000 0.286 72 I C 0.553 176.698 176.117 0.046 0.000 1.287 72 I CA -0.918 60.414 61.300 0.053 0.000 1.046 72 I CB 0.499 38.540 38.000 0.069 0.000 1.612 72 I HN -0.020 nan 8.210 nan 0.000 0.585 73 V N 4.952 124.889 119.914 0.037 0.000 2.742 73 V HA -0.026 4.094 4.120 0.000 0.000 0.302 73 V C 0.612 176.727 176.094 0.035 0.000 1.133 73 V CA 1.047 63.368 62.300 0.035 0.000 1.284 73 V CB -0.641 31.198 31.823 0.027 0.000 0.850 73 V HN 0.858 nan 8.190 nan 0.000 0.494 74 T N 0.263 114.840 114.554 0.037 0.000 3.047 74 T HA 0.336 4.686 4.350 0.000 0.000 0.340 74 T C -0.384 174.338 174.700 0.036 0.000 1.421 74 T CA -0.471 61.649 62.100 0.035 0.000 1.090 74 T CB 1.777 70.666 68.868 0.036 0.000 1.292 74 T HN 0.703 nan 8.240 nan 0.000 0.480 75 D N 0.500 120.919 120.400 0.030 0.000 2.434 75 D HA 0.387 5.027 4.640 0.000 0.000 0.232 75 D C 0.637 176.957 176.300 0.032 0.000 1.166 75 D CA -0.423 53.595 54.000 0.031 0.000 0.830 75 D CB -0.231 40.583 40.800 0.024 0.000 0.960 75 D HN 0.818 nan 8.370 nan 0.000 0.497 76 A N 0.015 122.856 122.820 0.035 0.000 2.282 76 A HA 0.530 4.850 4.320 0.000 0.000 0.319 76 A C 1.086 178.697 177.584 0.045 0.000 1.121 76 A CA -0.711 51.348 52.037 0.036 0.000 0.836 76 A CB 0.800 19.820 19.000 0.033 0.000 1.146 76 A HN 0.099 nan 8.150 nan 0.000 0.494 77 I N 0.154 120.751 120.570 0.045 0.000 2.235 77 I HA -0.061 4.109 4.170 0.000 0.000 0.241 77 I C 1.746 177.890 176.117 0.046 0.000 1.085 77 I CA 1.663 62.991 61.300 0.047 0.000 1.378 77 I CB -0.128 37.896 38.000 0.040 0.000 1.076 77 I HN 0.830 nan 8.210 nan 0.000 0.415 78 T N -1.815 112.774 114.554 0.059 0.000 2.816 78 T HA 0.169 4.519 4.350 0.000 0.000 0.282 78 T C 0.279 175.046 174.700 0.111 0.000 0.993 78 T CA -0.567 61.588 62.100 0.092 0.000 0.994 78 T CB 0.807 69.775 68.868 0.166 0.000 1.025 78 T HN -0.039 nan 8.240 nan 0.000 0.529 79 T N 3.624 118.273 114.554 0.158 0.000 2.832 79 T HA 0.424 4.774 4.350 0.000 0.000 0.296 79 T C -2.346 172.459 174.700 0.175 0.000 0.968 79 T CA -0.757 61.431 62.100 0.147 0.000 1.107 79 T CB 0.530 69.472 68.868 0.125 0.000 0.916 79 T HN 0.529 nan 8.240 nan 0.000 0.517 80 P HA 0.243 nan 4.420 nan 0.000 0.281 80 P C -0.730 176.574 177.300 0.006 0.000 1.252 80 P CA -0.511 62.601 63.100 0.020 0.000 0.778 80 P CB 0.433 32.143 31.700 0.017 0.000 0.895 81 V N 4.749 124.616 119.914 -0.078 0.000 2.381 81 V HA 0.025 4.145 4.120 0.000 0.000 0.257 81 V C 0.634 176.695 176.094 -0.055 0.000 1.057 81 V CA -0.255 61.999 62.300 -0.077 0.000 1.013 81 V CB 0.395 32.109 31.823 -0.181 0.000 1.069 81 V HN 0.273 nan 8.190 nan 0.000 0.484 82 V N 5.781 125.680 119.914 -0.025 0.000 2.389 82 V HA 0.218 4.338 4.120 0.000 0.000 0.264 82 V C 0.654 176.716 176.094 -0.054 0.000 1.049 82 V CA -0.333 61.953 62.300 -0.023 0.000 0.932 82 V CB 0.782 32.618 31.823 0.022 0.000 1.011 82 V HN 0.809 nan 8.190 nan 0.000 0.475 83 N N 3.608 122.266 118.700 -0.070 0.000 3.105 83 N HA 0.210 4.950 4.740 0.000 0.000 0.256 83 N C -0.164 175.273 175.510 -0.121 0.000 1.174 83 N CA 0.110 53.105 53.050 -0.091 0.000 1.030 83 N CB 1.319 39.757 38.487 -0.082 0.000 1.305 83 N HN 0.668 nan 8.380 nan 0.000 0.509 84 T N -1.104 113.345 114.554 -0.174 0.000 2.893 84 T HA 0.271 4.621 4.350 0.000 0.000 0.291 84 T C 1.010 175.508 174.700 -0.337 0.000 1.028 84 T CA -0.551 61.391 62.100 -0.262 0.000 0.995 84 T CB 0.979 69.620 68.868 -0.378 0.000 1.051 84 T HN 0.241 nan 8.240 nan 0.000 0.470 85 S N 1.973 117.484 115.700 -0.314 0.000 2.556 85 S HA 0.657 5.127 4.470 0.000 0.000 0.216 85 S C 0.514 174.865 174.600 -0.416 0.000 0.970 85 S CA 0.175 58.166 58.200 -0.349 0.000 0.912 85 S CB 0.043 63.113 63.200 -0.217 0.000 0.790 85 S HN 1.157 nan 8.310 nan 0.000 0.504 86 A N 0.032 122.583 122.820 -0.447 0.000 2.586 86 A HA 0.685 5.005 4.320 0.000 0.000 0.291 86 A C -2.121 175.113 177.584 -0.583 0.000 1.062 86 A CA -0.919 50.925 52.037 -0.322 0.000 0.666 86 A CB 0.495 19.518 19.000 0.039 0.000 1.281 86 A HN 0.313 nan 8.150 nan 0.000 0.421 87 Y N -0.090 120.233 120.300 0.037 0.000 2.446 87 Y HA 0.635 5.185 4.550 0.000 0.000 0.345 87 Y C 0.103 175.926 175.900 -0.128 0.000 0.984 87 Y CA -0.698 57.347 58.100 -0.092 0.000 1.058 87 Y CB 1.494 39.821 38.460 -0.222 0.000 1.220 87 Y HN 0.777 nan 8.280 nan 0.000 0.455 88 F N -0.045 119.841 119.950 -0.108 0.000 2.461 88 F HA 0.916 5.444 4.527 0.000 0.000 0.337 88 F C -1.507 174.054 175.800 -0.399 0.000 1.079 88 F CA -1.719 56.234 58.000 -0.079 0.000 1.032 88 F CB 0.851 39.860 39.000 0.015 0.000 1.327 88 F HN 0.168 nan 8.300 nan 0.000 0.491 89 F N -0.118 119.980 119.950 0.246 0.000 2.588 89 F HA 0.404 4.931 4.527 0.000 0.000 0.314 89 F C 0.759 176.729 175.800 0.284 0.000 1.069 89 F CA -1.045 57.025 58.000 0.116 0.000 0.931 89 F CB 1.605 40.649 39.000 0.074 0.000 1.260 89 F HN 0.423 nan 8.300 nan 0.000 0.465 90 N N 1.091 120.001 118.700 0.350 0.000 2.416 90 N HA -0.006 4.734 4.740 0.000 0.000 0.177 90 N C -0.562 175.069 175.510 0.202 0.000 1.036 90 N CA 0.593 53.807 53.050 0.274 0.000 0.901 90 N CB 0.220 38.824 38.487 0.194 0.000 0.976 90 N HN 0.660 nan 8.380 nan 0.000 0.444 91 K N -2.497 118.026 120.400 0.205 0.000 2.622 91 K HA 0.287 4.607 4.320 0.000 0.000 0.273 91 K C 0.126 176.790 176.600 0.107 0.000 0.957 91 K CA -0.558 55.809 56.287 0.133 0.000 0.861 91 K CB 0.471 33.029 32.500 0.097 0.000 1.405 91 K HN -0.343 nan 8.250 nan 0.000 0.406 92 T N 0.167 114.755 114.554 0.057 0.000 2.680 92 T HA -0.332 4.018 4.350 0.000 0.000 0.268 92 T C 1.872 176.580 174.700 0.013 0.000 1.033 92 T CA 2.466 64.571 62.100 0.008 0.000 1.152 92 T CB -0.484 68.386 68.868 0.002 0.000 0.859 92 T HN 0.756 nan 8.240 nan 0.000 0.452 93 S N 1.582 117.304 115.700 0.037 0.000 2.380 93 S HA -0.304 4.166 4.470 0.000 0.000 0.229 93 S C 1.964 176.599 174.600 0.060 0.000 1.050 93 S CA 2.051 60.275 58.200 0.040 0.000 1.100 93 S CB -0.512 62.715 63.200 0.045 0.000 0.984 93 S HN 0.685 nan 8.310 nan 0.000 0.434 94 E N 0.621 120.881 120.200 0.100 0.000 2.031 94 E HA -0.134 4.216 4.350 0.000 0.000 0.193 94 E C 2.196 178.912 176.600 0.193 0.000 0.994 94 E CA 1.321 57.817 56.400 0.159 0.000 0.800 94 E CB -0.442 29.386 29.700 0.213 0.000 0.752 94 E HN 0.516 nan 8.360 nan 0.000 0.447 95 L N 1.502 122.777 121.223 0.087 0.000 2.051 95 L HA -0.229 4.111 4.340 0.000 0.000 0.214 95 L C 2.016 178.877 176.870 -0.015 0.000 1.076 95 L CA 1.644 56.338 54.840 -0.244 0.000 0.758 95 L CB -0.449 41.225 42.059 -0.643 0.000 0.890 95 L HN 0.128 nan 8.230 nan 0.000 0.433 96 I N -0.381 120.181 120.570 -0.013 0.000 2.142 96 I HA -0.309 3.861 4.170 0.000 0.000 0.240 96 I C 2.225 178.352 176.117 0.017 0.000 1.078 96 I CA 1.562 62.855 61.300 -0.012 0.000 1.343 96 I CB -0.609 37.384 38.000 -0.012 0.000 1.046 96 I HN 0.292 nan 8.210 nan 0.000 0.405 97 D N 0.631 121.068 120.400 0.061 0.000 2.154 97 D HA -0.282 4.358 4.640 0.000 0.000 0.190 97 D C 1.914 178.270 176.300 0.093 0.000 1.003 97 D CA 1.710 55.753 54.000 0.072 0.000 0.849 97 D CB -0.577 40.282 40.800 0.099 0.000 0.942 97 D HN 0.335 nan 8.370 nan 0.000 0.446 98 F N 1.981 121.963 119.950 0.053 0.000 2.069 98 F HA -0.200 4.327 4.527 0.000 0.000 0.298 98 F C 1.938 177.759 175.800 0.035 0.000 1.113 98 F CA 1.418 59.463 58.000 0.074 0.000 1.214 98 F CB -0.183 38.946 39.000 0.214 0.000 0.978 98 F HN -0.244 nan 8.300 nan 0.000 0.474 99 K N 0.791 120.913 120.400 -0.463 0.000 2.211 99 K HA -0.147 4.173 4.320 0.000 0.000 0.204 99 K C 1.495 177.888 176.600 -0.345 0.000 1.047 99 K CA 1.470 57.423 56.287 -0.558 0.000 0.935 99 K CB -0.543 31.819 32.500 -0.231 0.000 0.728 99 K HN 0.563 nan 8.250 nan 0.000 0.452 100 E N 0.595 120.674 120.200 -0.202 0.000 2.419 100 E HA 0.015 4.365 4.350 0.000 0.000 0.190 100 E C -0.486 176.048 176.600 -0.110 0.000 1.040 100 E CA -0.177 56.148 56.400 -0.126 0.000 0.900 100 E CB 0.220 29.880 29.700 -0.067 0.000 1.054 100 E HN -0.011 nan 8.360 nan 0.000 0.462 101 K N 0.381 120.688 120.400 -0.155 0.000 3.096 101 K HA -0.212 4.108 4.320 0.000 0.000 0.266 101 K C 0.624 177.207 176.600 -0.029 0.000 1.043 101 K CA 0.368 56.599 56.287 -0.093 0.000 0.758 101 K CB -1.091 31.360 32.500 -0.082 0.000 1.260 101 K HN 0.099 nan 8.250 nan 0.000 0.481 102 R N -0.787 119.714 120.500 0.001 0.000 2.419 102 R HA 0.205 4.545 4.340 0.000 0.000 0.235 102 R C 0.628 176.958 176.300 0.049 0.000 0.899 102 R CA -0.099 56.014 56.100 0.021 0.000 1.048 102 R CB 0.670 30.982 30.300 0.019 0.000 1.182 102 R HN 0.185 nan 8.270 nan 0.000 0.544 103 R N -0.321 120.237 120.500 0.097 0.000 2.855 103 R HA 0.612 4.952 4.340 0.000 0.000 0.266 103 R C -1.858 174.534 176.300 0.153 0.000 1.034 103 R CA -0.558 55.612 56.100 0.116 0.000 0.944 103 R CB 2.068 32.467 30.300 0.164 0.000 1.219 103 R HN 0.018 nan 8.270 nan 0.000 0.474 104 A N 1.014 123.862 122.820 0.046 0.000 2.331 104 A HA 0.660 4.980 4.320 0.000 0.000 0.320 104 A C -1.146 176.291 177.584 -0.245 0.000 1.138 104 A CA -0.403 51.609 52.037 -0.042 0.000 0.790 104 A CB 1.643 20.564 19.000 -0.132 0.000 1.206 104 A HN 0.510 nan 8.150 nan 0.000 0.470 105 S N 0.736 116.217 115.700 -0.364 0.000 2.556 105 S HA 0.517 4.987 4.470 0.000 0.000 0.280 105 S C -0.520 173.675 174.600 -0.675 0.000 1.141 105 S CA -0.471 57.282 58.200 -0.745 0.000 0.883 105 S CB 0.362 62.989 63.200 -0.956 0.000 1.103 105 S HN 0.513 nan 8.310 nan 0.000 0.453 106 F N 2.241 121.877 119.950 -0.524 0.000 2.558 106 F HA 0.246 4.773 4.527 0.000 0.000 0.298 106 F C 1.990 177.751 175.800 -0.064 0.000 1.119 106 F CA 1.002 58.791 58.000 -0.351 0.000 1.451 106 F CB -0.262 38.286 39.000 -0.754 0.000 1.091 106 F HN 0.956 nan 8.300 nan 0.000 0.563 107 E N -0.754 119.447 120.200 0.001 0.000 4.072 107 E HA -0.405 3.945 4.350 0.000 0.000 0.199 107 E C -0.232 176.685 176.600 0.528 0.000 1.247 107 E CA 1.860 58.419 56.400 0.264 0.000 2.229 107 E CB -1.243 28.690 29.700 0.389 0.000 1.859 107 E HN 0.296 nan 8.360 nan 0.000 0.321 108 Y N 0.176 120.624 120.300 0.247 0.000 2.487 108 Y HA 0.545 5.095 4.550 0.000 0.000 0.337 108 Y C 1.037 176.945 175.900 0.013 0.000 1.076 108 Y CA -0.010 58.069 58.100 -0.036 0.000 1.115 108 Y CB 1.781 39.923 38.460 -0.530 0.000 1.235 108 Y HN 0.241 nan 8.280 nan 0.000 0.468 109 G N 3.017 111.511 108.800 -0.511 0.000 2.422 109 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 109 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 109 G C 1.482 176.183 174.900 -0.332 0.000 1.146 109 G CA 0.474 45.371 45.100 -0.337 0.000 0.769 109 G HN 0.648 nan 8.290 nan 0.000 0.547 110 R N -0.860 119.300 120.500 -0.567 0.000 2.328 110 R HA -0.039 4.301 4.340 0.000 0.000 0.207 110 R C 1.285 177.545 176.300 -0.067 0.000 1.056 110 R CA 0.686 56.616 56.100 -0.282 0.000 1.016 110 R CB -0.083 30.093 30.300 -0.208 0.000 0.872 110 R HN 0.489 nan 8.270 nan 0.000 0.471 111 Y N -1.872 118.370 120.300 -0.097 0.000 2.507 111 Y HA 0.403 4.953 4.550 0.000 0.000 0.263 111 Y C 1.105 177.044 175.900 0.065 0.000 1.093 111 Y CA 0.162 58.098 58.100 -0.273 0.000 1.285 111 Y CB 0.731 39.047 38.460 -0.240 0.000 1.115 111 Y HN 0.057 nan 8.280 nan 0.000 0.533 112 G N -0.341 108.548 108.800 0.147 0.000 2.338 112 G HA2 0.311 4.271 3.960 0.000 0.000 0.295 112 G HA3 0.311 4.271 3.960 0.000 0.000 0.295 112 G C -2.067 172.444 174.900 -0.649 0.000 1.461 112 G CA -0.881 44.151 45.100 -0.114 0.000 0.817 112 G HN -0.024 nan 8.290 nan 0.000 0.556 113 N N 0.296 118.364 118.700 -1.052 0.000 2.452 113 N HA 0.393 5.134 4.740 0.000 0.000 0.277 113 N C -2.121 172.932 175.510 -0.762 0.000 1.078 113 N CA -1.436 51.128 53.050 -0.811 0.000 0.947 113 N CB 3.267 41.592 38.487 -0.272 0.000 1.655 113 N HN 0.143 nan 8.380 nan 0.000 0.490 114 P HA -0.098 nan 4.420 nan 0.000 0.216 114 P C 1.130 178.413 177.300 -0.028 0.000 1.150 114 P CA 1.411 64.468 63.100 -0.072 0.000 0.837 114 P CB 0.278 32.040 31.700 0.103 0.000 0.786 115 T N -1.719 112.809 114.554 -0.043 0.000 3.085 115 T HA 0.013 4.363 4.350 0.000 0.000 0.263 115 T C 1.487 176.181 174.700 -0.010 0.000 1.127 115 T CA 1.405 63.508 62.100 0.005 0.000 1.103 115 T CB -0.457 68.424 68.868 0.022 0.000 0.921 115 T HN 0.113 nan 8.240 nan 0.000 0.510 116 T N 0.908 115.425 114.554 -0.062 0.000 3.004 116 T HA 0.026 4.376 4.350 0.000 0.000 0.243 116 T C 2.110 176.793 174.700 -0.028 0.000 1.020 116 T CA 1.056 63.127 62.100 -0.049 0.000 1.145 116 T CB -0.293 68.534 68.868 -0.069 0.000 0.876 116 T HN 0.377 nan 8.240 nan 0.000 0.449 117 V N 1.191 121.089 119.914 -0.027 0.000 2.439 117 V HA -0.177 3.943 4.120 0.000 0.000 0.253 117 V C 2.274 178.391 176.094 0.038 0.000 1.074 117 V CA 1.499 63.824 62.300 0.042 0.000 1.076 117 V CB -1.656 30.245 31.823 0.131 0.000 0.664 117 V HN 0.292 nan 8.190 nan 0.000 0.461 118 V N 0.414 120.343 119.914 0.026 0.000 2.219 118 V HA -0.264 3.856 4.120 0.000 0.000 0.248 118 V C 2.587 178.671 176.094 -0.017 0.000 1.053 118 V CA 2.587 64.895 62.300 0.014 0.000 1.009 118 V CB -0.903 30.925 31.823 0.009 0.000 0.636 118 V HN 0.627 nan 8.190 nan 0.000 0.445 119 L N 0.170 121.374 121.223 -0.032 0.000 2.043 119 L HA -0.227 4.113 4.340 0.000 0.000 0.212 119 L C 2.314 179.160 176.870 -0.039 0.000 1.075 119 L CA 2.129 56.937 54.840 -0.053 0.000 0.752 119 L CB -0.937 41.089 42.059 -0.055 0.000 0.891 119 L HN 0.422 nan 8.230 nan 0.000 0.432 120 E N -0.456 119.735 120.200 -0.015 0.000 2.033 120 E HA -0.266 4.084 4.350 0.000 0.000 0.199 120 E C 2.049 178.650 176.600 0.002 0.000 1.011 120 E CA 1.929 58.329 56.400 -0.000 0.000 0.815 120 E CB -0.139 29.576 29.700 0.026 0.000 0.755 120 E HN 0.668 nan 8.360 nan 0.000 0.451 121 E N 0.482 120.690 120.200 0.013 0.000 2.077 121 E HA -0.216 4.134 4.350 0.000 0.000 0.193 121 E C 2.105 178.691 176.600 -0.025 0.000 0.989 121 E CA 0.821 57.233 56.400 0.020 0.000 0.800 121 E CB -0.095 29.638 29.700 0.054 0.000 0.746 121 E HN 0.113 nan 8.360 nan 0.000 0.452 122 K N 1.288 121.650 120.400 -0.063 0.000 2.001 122 K HA -0.197 4.123 4.320 0.000 0.000 0.214 122 K C 2.147 178.683 176.600 -0.108 0.000 1.050 122 K CA 1.545 57.758 56.287 -0.124 0.000 0.934 122 K CB -0.195 32.227 32.500 -0.129 0.000 0.718 122 K HN 0.039 nan 8.250 nan 0.000 0.443 123 I N 0.882 121.403 120.570 -0.081 0.000 2.264 123 I HA -0.295 3.875 4.170 0.000 0.000 0.248 123 I C 2.315 178.404 176.117 -0.046 0.000 1.111 123 I CA 1.102 62.357 61.300 -0.074 0.000 1.382 123 I CB -0.255 37.708 38.000 -0.061 0.000 1.060 123 I HN 0.249 nan 8.210 nan 0.000 0.418 124 S N 0.843 116.529 115.700 -0.024 0.000 2.359 124 S HA -0.281 4.189 4.470 0.000 0.000 0.223 124 S C 2.288 176.885 174.600 -0.005 0.000 1.039 124 S CA 1.661 59.861 58.200 -0.000 0.000 1.042 124 S CB -0.504 62.707 63.200 0.017 0.000 0.915 124 S HN 0.583 nan 8.310 nan 0.000 0.439 125 A N 1.454 124.261 122.820 -0.021 0.000 1.892 125 A HA -0.101 4.219 4.320 0.000 0.000 0.218 125 A C 2.162 179.718 177.584 -0.046 0.000 1.188 125 A CA 1.409 53.431 52.037 -0.025 0.000 0.631 125 A CB -0.903 18.045 19.000 -0.087 0.000 0.822 125 A HN 0.441 nan 8.150 nan 0.000 0.447 126 L N -0.502 120.676 121.223 -0.075 0.000 1.956 126 L HA -0.200 4.140 4.340 0.000 0.000 0.216 126 L C 2.518 179.361 176.870 -0.044 0.000 1.073 126 L CA 1.871 56.665 54.840 -0.078 0.000 0.762 126 L CB -0.627 41.371 42.059 -0.102 0.000 0.889 126 L HN 0.460 nan 8.230 nan 0.000 0.433 127 E N -0.141 120.044 120.200 -0.025 0.000 2.478 127 E HA -0.064 4.286 4.350 0.000 0.000 0.198 127 E C 1.199 177.806 176.600 0.013 0.000 1.046 127 E CA 0.778 57.184 56.400 0.010 0.000 0.870 127 E CB -0.118 29.608 29.700 0.043 0.000 0.818 127 E HN 0.629 nan 8.360 nan 0.000 0.527 128 G N 1.496 110.299 108.800 0.005 0.000 2.246 128 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 128 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 128 G C 0.325 175.238 174.900 0.022 0.000 1.055 128 G CA 0.376 45.484 45.100 0.013 0.000 0.851 128 G HN 0.500 nan 8.290 nan 0.000 0.500 129 A N -1.082 121.752 122.820 0.025 0.000 2.252 129 A HA 0.835 5.155 4.320 0.000 0.000 0.305 129 A C 1.059 178.661 177.584 0.031 0.000 1.097 129 A CA 0.625 52.680 52.037 0.030 0.000 0.849 129 A CB 0.770 19.790 19.000 0.033 0.000 1.142 129 A HN 0.390 nan 8.150 nan 0.000 0.499 130 E N -0.754 119.464 120.200 0.031 0.000 2.122 130 E HA 0.075 4.425 4.350 0.000 0.000 0.190 130 E C 0.322 176.941 176.600 0.032 0.000 0.977 130 E CA 1.008 57.426 56.400 0.030 0.000 0.820 130 E CB 0.182 29.898 29.700 0.027 0.000 0.770 130 E HN 0.637 nan 8.360 nan 0.000 0.462 131 S N -1.145 114.574 115.700 0.031 0.000 2.552 131 S HA 0.383 4.853 4.470 0.000 0.000 0.272 131 S C -1.112 173.505 174.600 0.027 0.000 1.150 131 S CA -0.854 57.365 58.200 0.032 0.000 0.849 131 S CB 1.940 65.159 63.200 0.032 0.000 1.113 131 S HN -0.029 nan 8.310 nan 0.000 0.458 132 T N 2.872 117.441 114.554 0.026 0.000 2.906 132 T HA 0.730 5.080 4.350 0.000 0.000 0.295 132 T C -1.379 173.326 174.700 0.008 0.000 1.061 132 T CA -0.506 61.604 62.100 0.017 0.000 1.000 132 T CB 1.479 70.356 68.868 0.013 0.000 1.103 132 T HN 0.688 nan 8.240 nan 0.000 0.486 133 L N 1.707 122.922 121.223 -0.014 0.000 2.323 133 L HA 0.814 5.154 4.340 0.000 0.000 0.265 133 L C -1.876 174.951 176.870 -0.072 0.000 1.012 133 L CA -0.822 53.989 54.840 -0.048 0.000 0.820 133 L CB 1.682 43.687 42.059 -0.090 0.000 1.334 133 L HN 0.593 nan 8.230 nan 0.000 0.427 134 L N 3.881 125.043 121.223 -0.101 0.000 2.406 134 L HA 0.485 4.825 4.340 0.000 0.000 0.270 134 L C -0.496 176.290 176.870 -0.139 0.000 0.982 134 L CA -0.112 54.673 54.840 -0.091 0.000 0.843 134 L CB 1.710 43.744 42.059 -0.042 0.000 1.225 134 L HN 0.664 nan 8.230 nan 0.000 0.412 135 M N 1.126 120.639 119.600 -0.145 0.000 2.310 135 M HA 0.476 4.956 4.480 0.000 0.000 0.241 135 M C 1.276 177.561 176.300 -0.025 0.000 1.162 135 M CA 0.279 55.512 55.300 -0.112 0.000 0.958 135 M CB 0.780 33.313 32.600 -0.111 0.000 1.348 135 M HN 0.543 nan 8.290 nan 0.000 0.541 136 A N -0.559 122.268 122.820 0.013 0.000 2.072 136 A HA 0.312 4.632 4.320 0.000 0.000 0.216 136 A C 0.448 178.019 177.584 -0.023 0.000 1.156 136 A CA 1.102 53.142 52.037 0.006 0.000 0.701 136 A CB -0.350 18.665 19.000 0.025 0.000 0.816 136 A HN 0.759 nan 8.150 nan 0.000 0.458 137 S N -4.215 111.465 115.700 -0.033 0.000 2.578 137 S HA 0.489 4.959 4.470 0.000 0.000 0.272 137 S C 0.939 175.503 174.600 -0.060 0.000 1.145 137 S CA 0.172 58.340 58.200 -0.052 0.000 0.835 137 S CB 0.678 63.851 63.200 -0.045 0.000 1.104 137 S HN 0.833 nan 8.310 nan 0.000 0.458 138 G N 1.726 110.480 108.800 -0.077 0.000 2.553 138 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 138 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 138 G C 1.336 176.199 174.900 -0.063 0.000 1.195 138 G CA 1.579 46.636 45.100 -0.072 0.000 0.779 138 G HN 0.614 nan 8.290 nan 0.000 0.577 139 M N 0.297 119.868 119.600 -0.048 0.000 2.113 139 M HA -0.172 4.308 4.480 0.000 0.000 0.255 139 M C 2.716 178.946 176.300 -0.117 0.000 1.073 139 M CA 1.217 56.485 55.300 -0.054 0.000 1.091 139 M CB -1.732 30.865 32.600 -0.005 0.000 1.309 139 M HN 0.418 nan 8.290 nan 0.000 0.407 140 C N -0.030 119.224 119.300 -0.077 0.000 2.367 140 C HA -0.259 4.201 4.460 0.000 0.000 0.276 140 C C 2.855 177.782 174.990 -0.105 0.000 1.195 140 C CA 1.774 60.751 59.018 -0.068 0.000 1.756 140 C CB -1.416 26.311 27.740 -0.022 0.000 2.046 140 C HN 0.658 nan 8.230 nan 0.000 0.453 141 A N 0.724 123.484 122.820 -0.100 0.000 1.852 141 A HA -0.230 4.090 4.320 0.000 0.000 0.217 141 A C 2.317 179.808 177.584 -0.155 0.000 1.215 141 A CA 3.553 55.524 52.037 -0.109 0.000 0.641 141 A CB -1.462 17.491 19.000 -0.078 0.000 0.838 141 A HN 0.832 nan 8.150 nan 0.000 0.450 142 S N -0.346 115.245 115.700 -0.182 0.000 2.378 142 S HA -0.254 4.216 4.470 0.000 0.000 0.229 142 S C 1.927 176.245 174.600 -0.470 0.000 1.052 142 S CA 2.100 60.109 58.200 -0.319 0.000 1.084 142 S CB -1.463 61.545 63.200 -0.320 0.000 0.950 142 S HN 0.666 nan 8.310 nan 0.000 0.440 143 T N 2.768 116.994 114.554 -0.547 0.000 2.544 143 T HA -0.147 4.203 4.350 0.000 0.000 0.264 143 T C 2.003 176.528 174.700 -0.291 0.000 1.096 143 T CA 1.861 63.529 62.100 -0.721 0.000 1.181 143 T CB -0.907 67.696 68.868 -0.442 0.000 0.864 143 T HN 0.253 nan 8.240 nan 0.000 0.415 144 V N 2.286 122.117 119.914 -0.139 0.000 2.231 144 V HA -0.289 3.831 4.120 0.000 0.000 0.250 144 V C 2.533 178.598 176.094 -0.048 0.000 1.058 144 V CA 2.330 64.610 62.300 -0.034 0.000 1.022 144 V CB -0.803 31.022 31.823 0.003 0.000 0.640 144 V HN 0.496 nan 8.190 nan 0.000 0.445 145 M N -0.570 118.974 119.600 -0.094 0.000 2.113 145 M HA -0.264 4.216 4.480 0.000 0.000 0.255 145 M C 2.193 178.446 176.300 -0.078 0.000 1.073 145 M CA 2.293 57.542 55.300 -0.084 0.000 1.091 145 M CB -0.486 32.049 32.600 -0.108 0.000 1.309 145 M HN 0.321 nan 8.290 nan 0.000 0.407 146 L N 0.133 121.278 121.223 -0.130 0.000 1.955 146 L HA -0.274 4.066 4.340 0.000 0.000 0.213 146 L C 2.529 179.419 176.870 0.033 0.000 1.072 146 L CA 1.372 56.175 54.840 -0.062 0.000 0.755 146 L CB -0.897 41.144 42.059 -0.030 0.000 0.888 146 L HN 0.370 nan 8.230 nan 0.000 0.432 147 L N -0.428 120.852 121.223 0.094 0.000 2.189 147 L HA -0.263 4.077 4.340 0.000 0.000 0.214 147 L C 2.646 179.546 176.870 0.051 0.000 1.097 147 L CA 1.124 56.025 54.840 0.101 0.000 0.764 147 L CB -0.615 41.527 42.059 0.137 0.000 0.900 147 L HN 0.327 nan 8.230 nan 0.000 0.436 148 A N -0.548 122.290 122.820 0.029 0.000 1.911 148 A HA 0.044 4.364 4.320 0.000 0.000 0.212 148 A C 2.096 179.688 177.584 0.014 0.000 1.189 148 A CA 0.755 52.804 52.037 0.019 0.000 0.639 148 A CB -0.184 18.822 19.000 0.010 0.000 0.839 148 A HN 0.343 nan 8.150 nan 0.000 0.449 149 L N -0.259 120.970 121.223 0.010 0.000 2.253 149 L HA 0.102 4.442 4.340 0.000 0.000 0.205 149 L C 0.156 177.039 176.870 0.021 0.000 1.078 149 L CA 0.024 54.872 54.840 0.014 0.000 0.805 149 L CB -0.248 41.819 42.059 0.013 0.000 0.963 149 L HN 0.038 nan 8.230 nan 0.000 0.459 150 V N 1.639 121.566 119.914 0.021 0.000 2.439 150 V HA 0.161 4.281 4.120 0.000 0.000 0.271 150 V C -1.972 174.139 176.094 0.028 0.000 1.040 150 V CA -1.391 60.925 62.300 0.027 0.000 1.002 150 V CB -0.309 31.528 31.823 0.023 0.000 1.000 150 V HN 0.032 nan 8.190 nan 0.000 0.477 151 P HA 0.309 nan 4.420 nan 0.000 0.273 151 P C -0.150 177.166 177.300 0.026 0.000 1.250 151 P CA -0.349 62.767 63.100 0.027 0.000 0.793 151 P CB 0.514 32.230 31.700 0.028 0.000 1.011 152 A N 0.601 123.434 122.820 0.021 0.000 2.462 152 A HA 0.436 4.756 4.320 0.000 0.000 0.243 152 A C 1.523 179.121 177.584 0.023 0.000 1.076 152 A CA 0.586 52.633 52.037 0.017 0.000 0.773 152 A CB -1.467 17.540 19.000 0.012 0.000 1.010 152 A HN 0.866 nan 8.150 nan 0.000 0.493 153 G N 1.447 110.261 108.800 0.024 0.000 2.220 153 G HA2 -0.093 3.867 3.960 0.000 0.000 0.269 153 G HA3 -0.093 3.867 3.960 0.000 0.000 0.269 153 G C 1.066 176.001 174.900 0.057 0.000 0.977 153 G CA 0.944 46.065 45.100 0.035 0.000 0.634 153 G HN 1.978 nan 8.290 nan 0.000 0.539 154 G N -0.860 107.976 108.800 0.060 0.000 2.716 154 G HA2 0.455 4.415 3.960 0.000 0.000 0.251 154 G HA3 0.455 4.415 3.960 0.000 0.000 0.251 154 G C -0.237 174.748 174.900 0.141 0.000 1.224 154 G CA 0.465 45.617 45.100 0.088 0.000 0.891 154 G HN 0.824 nan 8.290 nan 0.000 0.561 155 H N -1.202 117.893 119.070 0.043 0.000 2.569 155 H HA 0.695 5.251 4.556 0.000 0.000 0.357 155 H C -0.688 174.684 175.328 0.074 0.000 1.153 155 H CA -0.893 55.188 56.048 0.054 0.000 1.193 155 H CB 1.544 31.339 29.762 0.056 0.000 1.602 155 H HN 0.407 nan 8.280 nan 0.000 0.523 156 I N 4.148 124.420 120.570 -0.496 0.000 2.828 156 I HA 0.525 4.695 4.170 0.000 0.000 0.302 156 I C -1.486 174.449 176.117 -0.303 0.000 1.101 156 I CA -1.018 60.135 61.300 -0.246 0.000 1.031 156 I CB 1.938 39.871 38.000 -0.110 0.000 1.231 156 I HN 0.402 nan 8.210 nan 0.000 0.427 157 V N 4.567 124.484 119.914 0.005 0.000 2.531 157 V HA 0.589 4.710 4.120 0.000 0.000 0.301 157 V C -0.055 176.130 176.094 0.151 0.000 1.034 157 V CA -0.318 62.078 62.300 0.160 0.000 0.865 157 V CB 1.647 33.699 31.823 0.381 0.000 0.995 157 V HN 0.891 nan 8.190 nan 0.000 0.424 158 T N 0.227 114.847 114.554 0.110 0.000 2.864 158 T HA 0.731 5.081 4.350 0.000 0.000 0.289 158 T C 0.049 174.810 174.700 0.103 0.000 1.082 158 T CA -0.161 61.944 62.100 0.007 0.000 1.009 158 T CB 2.050 70.965 68.868 0.079 0.000 1.234 158 T HN 0.766 nan 8.240 nan 0.000 0.526 159 T N -1.764 112.817 114.554 0.045 0.000 2.852 159 T HA 0.433 4.783 4.350 0.000 0.000 0.281 159 T C 1.606 176.346 174.700 0.066 0.000 0.993 159 T CA 0.215 62.373 62.100 0.096 0.000 0.933 159 T CB 0.589 69.504 68.868 0.077 0.000 1.187 159 T HN 1.005 nan 8.240 nan 0.000 0.559 160 T N -2.773 111.825 114.554 0.073 0.000 3.035 160 T HA 0.085 4.435 4.350 0.000 0.000 0.259 160 T C 0.833 175.494 174.700 -0.064 0.000 1.078 160 T CA 0.596 62.714 62.100 0.029 0.000 1.132 160 T CB -0.612 68.339 68.868 0.138 0.000 0.900 160 T HN 0.562 nan 8.240 nan 0.000 0.480 161 D N 1.121 121.532 120.400 0.018 0.000 2.870 161 D HA 0.292 4.932 4.640 0.000 0.000 0.241 161 D C -0.248 176.063 176.300 0.018 0.000 1.234 161 D CA -0.210 53.803 54.000 0.023 0.000 0.844 161 D CB -0.790 40.068 40.800 0.097 0.000 1.051 161 D HN 0.417 nan 8.370 nan 0.000 0.469 162 C N 0.787 120.082 119.300 -0.008 0.000 2.705 162 C HA 0.075 4.535 4.460 0.000 0.000 0.382 162 C C 0.310 175.364 174.990 0.106 0.000 1.322 162 C CA -0.609 58.443 59.018 0.058 0.000 2.290 162 C CB -0.141 27.625 27.740 0.043 0.000 2.650 162 C HN 0.427 nan 8.230 nan 0.000 0.695 163 Y N 2.613 122.951 120.300 0.063 0.000 2.359 163 Y HA 0.341 4.891 4.550 0.000 0.000 0.334 163 Y C 1.285 177.204 175.900 0.031 0.000 1.058 163 Y CA -0.439 57.703 58.100 0.069 0.000 1.244 163 Y CB 0.141 38.657 38.460 0.093 0.000 1.187 163 Y HN 0.754 nan 8.280 nan 0.000 0.510 164 R N 3.939 124.173 120.500 -0.445 0.000 2.307 164 R HA -0.366 3.974 4.340 0.000 0.000 0.224 164 R C 1.815 177.743 176.300 -0.619 0.000 1.106 164 R CA 2.996 58.759 56.100 -0.562 0.000 0.840 164 R CB -0.556 29.369 30.300 -0.626 0.000 0.952 164 R HN 0.845 nan 8.270 nan 0.000 0.401 165 K N -1.144 118.677 120.400 -0.964 0.000 2.044 165 K HA -0.086 4.234 4.320 0.000 0.000 0.210 165 K C 2.156 178.600 176.600 -0.260 0.000 1.049 165 K CA 2.343 58.331 56.287 -0.498 0.000 0.927 165 K CB -0.693 31.585 32.500 -0.371 0.000 0.713 165 K HN 0.424 nan 8.250 nan 0.000 0.443 166 T N 0.408 114.809 114.554 -0.255 0.000 2.721 166 T HA -0.230 4.120 4.350 0.000 0.000 0.268 166 T C 1.802 176.510 174.700 0.012 0.000 1.038 166 T CA 1.806 63.896 62.100 -0.016 0.000 1.145 166 T CB -0.252 68.711 68.868 0.159 0.000 0.858 166 T HN 0.139 nan 8.240 nan 0.000 0.459 167 R N 0.970 121.439 120.500 -0.052 0.000 2.088 167 R HA 0.018 4.358 4.340 0.000 0.000 0.232 167 R C 2.275 178.582 176.300 0.011 0.000 1.136 167 R CA 1.529 57.617 56.100 -0.019 0.000 0.926 167 R CB -1.066 29.190 30.300 -0.073 0.000 0.837 167 R HN 0.437 nan 8.270 nan 0.000 0.429 168 I N 0.056 120.612 120.570 -0.024 0.000 2.113 168 I HA -0.356 3.814 4.170 0.000 0.000 0.242 168 I C 2.176 178.317 176.117 0.040 0.000 1.057 168 I CA 1.954 63.251 61.300 -0.005 0.000 1.314 168 I CB -0.492 37.488 38.000 -0.033 0.000 1.022 168 I HN 0.190 nan 8.210 nan 0.000 0.408 169 F N 1.697 121.601 119.950 -0.076 0.000 2.043 169 F HA -0.295 4.232 4.527 0.000 0.000 0.297 169 F C 2.390 178.153 175.800 -0.061 0.000 1.118 169 F CA 2.061 60.022 58.000 -0.065 0.000 1.202 169 F CB -0.320 38.635 39.000 -0.075 0.000 0.965 169 F HN -0.096 nan 8.300 nan 0.000 0.482 170 I N 0.094 120.797 120.570 0.222 0.000 2.335 170 I HA -0.274 3.896 4.170 0.000 0.000 0.251 170 I C 2.041 178.143 176.117 -0.026 0.000 1.129 170 I CA 1.697 63.048 61.300 0.086 0.000 1.402 170 I CB -0.620 37.441 38.000 0.103 0.000 1.069 170 I HN 0.337 nan 8.210 nan 0.000 0.424 171 E N -0.219 119.972 120.200 -0.016 0.000 2.400 171 E HA -0.077 4.273 4.350 0.000 0.000 0.195 171 E C 1.960 178.530 176.600 -0.051 0.000 1.012 171 E CA 1.390 57.779 56.400 -0.019 0.000 0.875 171 E CB 0.276 29.983 29.700 0.011 0.000 0.859 171 E HN 0.607 nan 8.360 nan 0.000 0.498 172 T N -2.110 112.387 114.554 -0.096 0.000 3.019 172 T HA 0.099 4.449 4.350 0.000 0.000 0.247 172 T C 1.758 176.354 174.700 -0.173 0.000 0.992 172 T CA -0.216 61.820 62.100 -0.106 0.000 1.036 172 T CB 0.126 68.948 68.868 -0.077 0.000 1.063 172 T HN -0.121 nan 8.240 nan 0.000 0.476 173 I N 1.944 122.324 120.570 -0.317 0.000 2.368 173 I HA 0.247 4.417 4.170 0.000 0.000 0.238 173 I C 2.578 178.467 176.117 -0.380 0.000 1.076 173 I CA 0.499 61.550 61.300 -0.416 0.000 1.397 173 I CB -1.562 35.983 38.000 -0.759 0.000 1.141 173 I HN 0.206 nan 8.210 nan 0.000 0.430 174 L N 1.645 122.574 121.223 -0.491 0.000 2.064 174 L HA -0.205 4.135 4.340 0.000 0.000 0.216 174 L C -0.203 176.583 176.870 -0.140 0.000 1.077 174 L CA 1.889 56.565 54.840 -0.274 0.000 0.766 174 L CB -2.265 39.681 42.059 -0.188 0.000 0.890 174 L HN 0.224 nan 8.230 nan 0.000 0.435 175 P HA -0.194 nan 4.420 nan 0.000 0.219 175 P C 1.209 178.475 177.300 -0.057 0.000 1.146 175 P CA 1.433 64.497 63.100 -0.061 0.000 0.808 175 P CB -0.092 31.578 31.700 -0.049 0.000 0.779 176 K N -0.593 119.757 120.400 -0.084 0.000 2.211 176 K HA -0.016 4.304 4.320 0.000 0.000 0.204 176 K C 1.832 178.403 176.600 -0.049 0.000 1.047 176 K CA 1.099 57.347 56.287 -0.065 0.000 0.935 176 K CB -0.241 32.210 32.500 -0.082 0.000 0.728 176 K HN 0.251 nan 8.250 nan 0.000 0.452 177 M N -0.531 119.036 119.600 -0.054 0.000 2.453 177 M HA 0.145 4.625 4.480 0.000 0.000 0.239 177 M C 0.758 177.050 176.300 -0.014 0.000 1.151 177 M CA 0.379 55.661 55.300 -0.031 0.000 0.989 177 M CB 0.712 33.293 32.600 -0.032 0.000 1.548 177 M HN 0.298 nan 8.290 nan 0.000 0.479 178 G N 2.275 111.067 108.800 -0.013 0.000 2.153 178 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 178 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 178 G C 0.094 175.006 174.900 0.021 0.000 0.994 178 G CA -0.097 45.006 45.100 0.005 0.000 0.698 178 G HN 0.534 nan 8.290 nan 0.000 0.521 179 I N 2.018 122.595 120.570 0.010 0.000 2.308 179 I HA 0.276 4.446 4.170 0.000 0.000 0.293 179 I C 1.099 177.242 176.117 0.042 0.000 1.078 179 I CA 0.154 61.471 61.300 0.028 0.000 1.292 179 I CB 1.032 39.034 38.000 0.002 0.000 1.423 179 I HN 0.191 nan 8.210 nan 0.000 0.493 180 T N 5.398 120.022 114.554 0.118 0.000 2.922 180 T HA 0.752 5.102 4.350 0.000 0.000 0.285 180 T C -0.318 174.458 174.700 0.126 0.000 1.005 180 T CA -0.439 61.770 62.100 0.182 0.000 1.061 180 T CB 1.207 70.234 68.868 0.265 0.000 1.007 180 T HN 0.663 nan 8.240 nan 0.000 0.502 181 A N 2.510 125.369 122.820 0.064 0.000 2.469 181 A HA 0.722 5.042 4.320 0.000 0.000 0.299 181 A C -0.299 177.333 177.584 0.080 0.000 1.098 181 A CA -0.786 51.159 52.037 -0.154 0.000 0.737 181 A CB 1.868 20.824 19.000 -0.074 0.000 1.312 181 A HN 0.787 nan 8.150 nan 0.000 0.414 182 T N 1.313 115.880 114.554 0.021 0.000 2.786 182 T HA 0.510 4.860 4.350 0.000 0.000 0.283 182 T C -0.753 174.031 174.700 0.140 0.000 0.992 182 T CA -0.223 61.990 62.100 0.187 0.000 0.954 182 T CB 1.023 70.084 68.868 0.321 0.000 0.934 182 T HN 0.525 nan 8.240 nan 0.000 0.440 183 V N 6.303 126.300 119.914 0.138 0.000 2.318 183 V HA 0.481 4.601 4.120 0.000 0.000 0.271 183 V C 0.351 176.532 176.094 0.145 0.000 1.030 183 V CA -0.804 61.577 62.300 0.135 0.000 0.844 183 V CB -0.041 31.859 31.823 0.128 0.000 1.015 183 V HN 0.807 nan 8.190 nan 0.000 0.460 184 I N 0.615 121.281 120.570 0.159 0.000 2.822 184 I HA 0.738 4.908 4.170 0.000 0.000 0.312 184 I C -0.137 176.065 176.117 0.143 0.000 1.011 184 I CA -0.770 60.618 61.300 0.146 0.000 1.105 184 I CB 1.862 39.950 38.000 0.147 0.000 1.291 184 I HN 0.502 nan 8.210 nan 0.000 0.474 185 D N 3.490 123.962 120.400 0.120 0.000 2.345 185 D HA 0.284 4.925 4.640 0.000 0.000 0.247 185 D C -1.802 174.568 176.300 0.117 0.000 1.108 185 D CA -1.576 52.492 54.000 0.113 0.000 0.894 185 D CB 1.444 42.298 40.800 0.090 0.000 1.203 185 D HN 0.325 nan 8.370 nan 0.000 0.430 186 P HA -0.214 nan 4.420 nan 0.000 0.216 186 P C 0.619 177.979 177.300 0.100 0.000 1.154 186 P CA 1.800 64.975 63.100 0.125 0.000 0.865 186 P CB 0.064 31.831 31.700 0.113 0.000 0.789 187 A N -0.580 122.291 122.820 0.085 0.000 1.874 187 A HA -0.109 4.211 4.320 0.000 0.000 0.214 187 A C 1.429 179.046 177.584 0.056 0.000 1.189 187 A CA 0.817 52.897 52.037 0.071 0.000 0.615 187 A CB -1.450 17.596 19.000 0.075 0.000 0.830 187 A HN 0.095 nan 8.150 nan 0.000 0.443 188 D N 0.975 121.409 120.400 0.057 0.000 2.552 188 D HA 0.045 4.685 4.640 0.000 0.000 0.274 188 D C 0.995 177.310 176.300 0.026 0.000 1.406 188 D CA 0.251 54.278 54.000 0.044 0.000 1.311 188 D CB 0.058 40.890 40.800 0.053 0.000 1.146 188 D HN 0.064 nan 8.370 nan 0.000 0.541 189 V N 3.376 123.297 119.914 0.011 0.000 2.809 189 V HA -0.081 4.039 4.120 0.000 0.000 0.256 189 V C 2.444 178.526 176.094 -0.019 0.000 1.080 189 V CA 1.628 63.915 62.300 -0.021 0.000 1.102 189 V CB -0.261 31.549 31.823 -0.022 0.000 0.705 189 V HN 0.609 nan 8.190 nan 0.000 0.475 190 G N 0.207 109.007 108.800 0.001 0.000 2.433 190 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 190 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 190 G C 1.823 176.727 174.900 0.008 0.000 1.186 190 G CA 1.062 46.164 45.100 0.004 0.000 0.779 190 G HN 0.570 nan 8.290 nan 0.000 0.543 191 A N 0.571 123.403 122.820 0.020 0.000 1.903 191 A HA -0.094 4.226 4.320 0.000 0.000 0.219 191 A C 2.407 180.008 177.584 0.029 0.000 1.191 191 A CA 2.053 54.111 52.037 0.035 0.000 0.638 191 A CB -0.630 18.403 19.000 0.054 0.000 0.823 191 A HN 0.569 nan 8.150 nan 0.000 0.451 192 L N -0.064 121.160 121.223 0.001 0.000 1.955 192 L HA -0.208 4.132 4.340 0.000 0.000 0.213 192 L C 2.349 179.200 176.870 -0.032 0.000 1.072 192 L CA 2.948 57.763 54.840 -0.041 0.000 0.755 192 L CB -0.875 41.087 42.059 -0.163 0.000 0.888 192 L HN 0.607 nan 8.230 nan 0.000 0.432 193 E N -0.944 119.233 120.200 -0.038 0.000 2.130 193 E HA -0.294 4.056 4.350 0.000 0.000 0.196 193 E C 2.141 178.742 176.600 0.001 0.000 0.998 193 E CA 1.740 58.126 56.400 -0.023 0.000 0.806 193 E CB -0.293 29.395 29.700 -0.020 0.000 0.738 193 E HN 0.499 nan 8.360 nan 0.000 0.459 194 L N 0.737 121.966 121.223 0.010 0.000 1.961 194 L HA -0.084 4.256 4.340 0.000 0.000 0.209 194 L C 2.362 179.249 176.870 0.029 0.000 1.075 194 L CA 2.429 57.280 54.840 0.019 0.000 0.749 194 L CB -1.088 40.985 42.059 0.024 0.000 0.890 194 L HN 0.144 nan 8.230 nan 0.000 0.433 195 A N -0.194 122.654 122.820 0.047 0.000 1.903 195 A HA -0.252 4.069 4.320 0.000 0.000 0.219 195 A C 2.245 179.873 177.584 0.072 0.000 1.191 195 A CA 2.196 54.279 52.037 0.075 0.000 0.638 195 A CB -1.217 17.861 19.000 0.130 0.000 0.823 195 A HN 0.524 nan 8.150 nan 0.000 0.451 196 L N 0.359 121.617 121.223 0.059 0.000 2.051 196 L HA -0.229 4.111 4.340 0.000 0.000 0.214 196 L C 2.085 178.981 176.870 0.044 0.000 1.076 196 L CA 2.095 56.968 54.840 0.054 0.000 0.758 196 L CB -1.448 40.626 42.059 0.024 0.000 0.890 196 L HN 0.519 nan 8.230 nan 0.000 0.433 197 N N -1.479 117.239 118.700 0.029 0.000 2.336 197 N HA -0.089 4.651 4.740 0.000 0.000 0.177 197 N C 1.641 177.159 175.510 0.014 0.000 1.018 197 N CA 0.447 53.509 53.050 0.020 0.000 0.878 197 N CB 0.168 38.663 38.487 0.014 0.000 0.997 197 N HN 0.501 nan 8.380 nan 0.000 0.433 198 Q N 1.186 120.993 119.800 0.011 0.000 1.921 198 Q HA -0.086 4.254 4.340 0.000 0.000 0.208 198 Q C 0.444 176.430 176.000 -0.023 0.000 0.994 198 Q CA 1.459 57.259 55.803 -0.005 0.000 0.857 198 Q CB -0.006 28.728 28.738 -0.007 0.000 0.925 198 Q HN 0.194 nan 8.270 nan 0.000 0.421 199 K N 0.349 120.725 120.400 -0.041 0.000 2.419 199 K HA 0.221 4.541 4.320 0.000 0.000 0.246 199 K C -0.220 176.382 176.600 0.003 0.000 1.037 199 K CA -0.565 55.675 56.287 -0.078 0.000 0.982 199 K CB 0.625 32.954 32.500 -0.286 0.000 1.283 199 K HN -0.214 nan 8.250 nan 0.000 0.500 200 K N 2.020 122.433 120.400 0.021 0.000 2.296 200 K HA 0.184 4.504 4.320 0.000 0.000 0.257 200 K C -1.136 175.547 176.600 0.139 0.000 1.088 200 K CA -0.288 56.040 56.287 0.068 0.000 0.980 200 K CB 0.353 32.883 32.500 0.050 0.000 1.430 200 K HN 0.353 nan 8.250 nan 0.000 0.441 201 V N 4.449 124.466 119.914 0.172 0.000 2.529 201 V HA -0.025 4.095 4.120 0.000 0.000 0.292 201 V C 1.307 177.490 176.094 0.148 0.000 1.028 201 V CA 0.203 62.632 62.300 0.214 0.000 1.074 201 V CB 0.704 32.653 31.823 0.211 0.000 0.958 201 V HN 0.715 nan 8.190 nan 0.000 0.481 202 N N 3.107 121.887 118.700 0.133 0.000 2.336 202 N HA 0.280 5.020 4.740 0.000 0.000 0.177 202 N C 0.008 175.579 175.510 0.103 0.000 1.018 202 N CA 0.330 53.439 53.050 0.098 0.000 0.878 202 N CB 0.394 38.928 38.487 0.079 0.000 0.997 202 N HN 0.659 nan 8.380 nan 0.000 0.433 203 L N -1.180 120.116 121.223 0.121 0.000 2.549 203 L HA 0.443 4.783 4.340 0.000 0.000 0.259 203 L C -1.978 175.021 176.870 0.215 0.000 0.934 203 L CA -0.920 54.012 54.840 0.154 0.000 0.865 203 L CB 1.342 43.465 42.059 0.106 0.000 1.352 203 L HN -0.156 nan 8.230 nan 0.000 0.410 204 F N 5.203 125.223 119.950 0.116 0.000 2.415 204 F HA 0.692 5.219 4.527 0.000 0.000 0.348 204 F C -1.484 174.423 175.800 0.178 0.000 1.119 204 F CA -0.808 57.263 58.000 0.119 0.000 1.069 204 F CB 1.324 40.376 39.000 0.087 0.000 1.124 204 F HN 0.455 nan 8.300 nan 0.000 0.472 205 F N 5.610 125.115 119.950 -0.742 0.000 2.556 205 F HA 0.681 5.208 4.527 0.000 0.000 0.314 205 F C -0.828 174.541 175.800 -0.719 0.000 1.106 205 F CA -0.083 57.567 58.000 -0.583 0.000 0.911 205 F CB 1.878 40.723 39.000 -0.258 0.000 1.190 205 F HN 0.654 nan 8.300 nan 0.000 0.448 206 T N 3.665 117.350 114.554 -1.449 0.000 2.722 206 T HA 0.317 4.667 4.350 0.000 0.000 0.314 206 T C -2.181 172.048 174.700 -0.785 0.000 1.675 206 T CA -0.777 60.719 62.100 -1.007 0.000 1.003 206 T CB 1.342 69.871 68.868 -0.564 0.000 1.602 206 T HN 0.763 nan 8.240 nan 0.000 0.496 207 E N 0.886 120.835 120.200 -0.417 0.000 2.171 207 E HA 0.667 5.017 4.350 0.000 0.000 0.271 207 E C -1.084 175.476 176.600 -0.067 0.000 0.916 207 E CA -0.994 55.284 56.400 -0.204 0.000 0.774 207 E CB 1.932 31.599 29.700 -0.056 0.000 1.128 207 E HN 0.398 nan 8.360 nan 0.000 0.403 208 S N 3.382 119.066 115.700 -0.027 0.000 2.736 208 S HA 0.398 4.868 4.470 0.000 0.000 0.285 208 S C -2.694 171.932 174.600 0.043 0.000 1.163 208 S CA -1.435 56.772 58.200 0.011 0.000 1.025 208 S CB 1.024 64.226 63.200 0.003 0.000 1.030 208 S HN 0.295 nan 8.310 nan 0.000 0.486 209 P HA 0.178 nan 4.420 nan 0.000 0.271 209 P C 0.005 177.310 177.300 0.009 0.000 1.238 209 P CA -0.042 63.060 63.100 0.004 0.000 0.794 209 P CB 0.420 32.078 31.700 -0.071 0.000 0.959 210 T N -0.044 114.481 114.554 -0.048 0.000 2.897 210 T HA 0.355 4.705 4.350 0.000 0.000 0.278 210 T C -0.406 174.184 174.700 -0.184 0.000 0.981 210 T CA -0.594 61.490 62.100 -0.027 0.000 0.973 210 T CB 0.105 68.992 68.868 0.032 0.000 1.092 210 T HN 0.415 nan 8.240 nan 0.000 0.543 211 N N 0.548 119.212 118.700 -0.059 0.000 2.314 211 N HA 0.475 5.215 4.740 0.000 0.000 0.294 211 N C -2.262 173.133 175.510 -0.192 0.000 1.029 211 N CA -1.847 51.140 53.050 -0.105 0.000 0.845 211 N CB 2.126 40.771 38.487 0.264 0.000 1.321 211 N HN 0.227 nan 8.380 nan 0.000 0.481 212 P HA 0.195 nan 4.420 nan 0.000 0.275 212 P C -0.242 176.724 177.300 -0.557 0.000 1.310 212 P CA 0.030 62.823 63.100 -0.511 0.000 0.904 212 P CB 0.068 31.472 31.700 -0.495 0.000 1.381 213 F N 0.464 120.272 119.950 -0.238 0.000 2.769 213 F HA 0.230 4.757 4.527 0.000 0.000 0.304 213 F C 1.246 177.031 175.800 -0.024 0.000 1.158 213 F CA -0.482 57.377 58.000 -0.236 0.000 1.398 213 F CB -1.169 37.670 39.000 -0.269 0.000 1.094 213 F HN -0.288 nan 8.300 nan 0.000 0.553 214 L N -0.431 120.767 121.223 -0.042 0.000 3.851 214 L HA -0.326 4.014 4.340 0.000 0.000 0.438 214 L C 0.643 177.608 176.870 0.158 0.000 1.171 214 L CA 0.271 55.068 54.840 -0.072 0.000 0.895 214 L CB -1.781 40.225 42.059 -0.090 0.000 1.800 214 L HN 0.101 nan 8.230 nan 0.000 0.960 215 R N -0.218 120.406 120.500 0.208 0.000 2.679 215 R HA 0.372 4.712 4.340 0.000 0.000 0.268 215 R C 0.066 176.453 176.300 0.145 0.000 1.044 215 R CA 0.024 56.279 56.100 0.259 0.000 1.105 215 R CB 0.604 31.012 30.300 0.181 0.000 0.989 215 R HN 0.288 nan 8.270 nan 0.000 0.447 216 C N 1.237 120.626 119.300 0.148 0.000 2.493 216 C HA 0.551 5.011 4.460 0.000 0.000 0.326 216 C C 0.146 175.168 174.990 0.053 0.000 1.200 216 C CA -0.830 58.223 59.018 0.058 0.000 1.739 216 C CB 1.864 29.606 27.740 0.005 0.000 2.300 216 C HN 0.459 nan 8.230 nan 0.000 0.500 217 V N 1.852 121.790 119.914 0.041 0.000 2.459 217 V HA 0.241 4.361 4.120 0.000 0.000 0.295 217 V C 0.083 176.187 176.094 0.017 0.000 1.029 217 V CA -0.010 62.321 62.300 0.051 0.000 0.874 217 V CB 1.668 33.556 31.823 0.107 0.000 0.985 217 V HN 0.918 nan 8.190 nan 0.000 0.438 218 D N 4.511 124.909 120.400 -0.002 0.000 2.598 218 D HA 0.064 4.704 4.640 0.000 0.000 0.231 218 D C 1.296 177.584 176.300 -0.019 0.000 1.127 218 D CA 0.344 54.330 54.000 -0.023 0.000 1.126 218 D CB -0.016 40.768 40.800 -0.027 0.000 1.124 218 D HN 0.509 nan 8.370 nan 0.000 0.485 219 I N 1.119 121.685 120.570 -0.006 0.000 2.093 219 I HA -0.371 3.799 4.170 0.000 0.000 0.239 219 I C 2.408 178.504 176.117 -0.035 0.000 1.026 219 I CA 1.468 62.766 61.300 -0.003 0.000 1.295 219 I CB -0.223 37.776 38.000 -0.001 0.000 1.007 219 I HN 0.408 nan 8.210 nan 0.000 0.401 220 E N 0.476 120.653 120.200 -0.038 0.000 2.086 220 E HA -0.303 4.047 4.350 0.000 0.000 0.200 220 E C 2.148 178.706 176.600 -0.070 0.000 1.012 220 E CA 1.949 58.318 56.400 -0.052 0.000 0.812 220 E CB -0.125 29.554 29.700 -0.036 0.000 0.743 220 E HN 0.315 nan 8.360 nan 0.000 0.453 221 L N 0.483 121.671 121.223 -0.057 0.000 1.961 221 L HA -0.175 4.165 4.340 0.000 0.000 0.210 221 L C 2.433 179.243 176.870 -0.099 0.000 1.072 221 L CA 1.555 56.357 54.840 -0.064 0.000 0.749 221 L CB -0.979 41.052 42.059 -0.045 0.000 0.889 221 L HN 0.011 nan 8.230 nan 0.000 0.432 222 V N -0.484 119.362 119.914 -0.114 0.000 2.231 222 V HA -0.383 3.737 4.120 0.000 0.000 0.250 222 V C 2.658 178.642 176.094 -0.183 0.000 1.058 222 V CA 2.134 64.322 62.300 -0.187 0.000 1.022 222 V CB -1.282 30.416 31.823 -0.209 0.000 0.640 222 V HN 0.580 nan 8.190 nan 0.000 0.445 223 S N -1.052 114.547 115.700 -0.170 0.000 2.378 223 S HA -0.374 4.096 4.470 0.000 0.000 0.229 223 S C 2.046 176.386 174.600 -0.433 0.000 1.052 223 S CA 2.453 60.456 58.200 -0.329 0.000 1.084 223 S CB -0.400 62.611 63.200 -0.316 0.000 0.950 223 S HN 0.583 nan 8.310 nan 0.000 0.440 224 K N 0.457 120.708 120.400 -0.248 0.000 1.991 224 K HA -0.085 4.235 4.320 0.000 0.000 0.212 224 K C 2.102 178.656 176.600 -0.075 0.000 1.049 224 K CA 1.459 57.660 56.287 -0.144 0.000 0.932 224 K CB -0.359 32.092 32.500 -0.082 0.000 0.717 224 K HN 0.269 nan 8.250 nan 0.000 0.441 225 L N 0.475 121.650 121.223 -0.081 0.000 1.971 225 L HA -0.362 3.978 4.340 0.000 0.000 0.215 225 L C 2.742 179.603 176.870 -0.015 0.000 1.072 225 L CA 1.612 56.420 54.840 -0.053 0.000 0.758 225 L CB -0.751 41.255 42.059 -0.089 0.000 0.889 225 L HN 0.448 nan 8.230 nan 0.000 0.433 226 C N -0.899 118.385 119.300 -0.027 0.000 2.388 226 C HA -0.242 4.218 4.460 0.000 0.000 0.277 226 C C 2.584 177.685 174.990 0.185 0.000 1.210 226 C CA 0.919 59.979 59.018 0.071 0.000 1.743 226 C CB -1.500 26.307 27.740 0.111 0.000 2.047 226 C HN 0.507 nan 8.230 nan 0.000 0.458 227 H N -0.352 118.729 119.070 0.017 0.000 2.492 227 H HA -0.173 4.383 4.556 0.000 0.000 0.296 227 H C 2.201 177.540 175.328 0.017 0.000 1.095 227 H CA 1.172 57.234 56.048 0.023 0.000 1.281 227 H CB -0.112 29.663 29.762 0.022 0.000 1.374 227 H HN 0.646 nan 8.280 nan 0.000 0.545 228 E N 0.641 120.921 120.200 0.134 0.000 2.208 228 E HA -0.087 4.263 4.350 0.000 0.000 0.193 228 E C 1.274 177.908 176.600 0.057 0.000 0.988 228 E CA 0.549 56.993 56.400 0.073 0.000 0.828 228 E CB 0.373 30.099 29.700 0.044 0.000 0.763 228 E HN 0.256 nan 8.360 nan 0.000 0.478 229 K N -1.116 119.323 120.400 0.064 0.000 2.373 229 K HA 0.165 4.485 4.320 0.000 0.000 0.202 229 K C 0.842 177.475 176.600 0.054 0.000 1.025 229 K CA 0.655 56.974 56.287 0.053 0.000 1.115 229 K CB 1.492 34.023 32.500 0.052 0.000 0.858 229 K HN 0.225 nan 8.250 nan 0.000 0.525 230 G N 1.412 110.244 108.800 0.054 0.000 2.176 230 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 230 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 230 G C 0.380 175.305 174.900 0.042 0.000 0.979 230 G CA 0.240 45.358 45.100 0.030 0.000 0.641 230 G HN 0.512 nan 8.290 nan 0.000 0.530 231 A N -0.244 122.629 122.820 0.089 0.000 2.386 231 A HA 0.740 5.060 4.320 0.000 0.000 0.248 231 A C 0.445 178.117 177.584 0.146 0.000 1.082 231 A CA 0.117 52.229 52.037 0.125 0.000 0.789 231 A CB 0.485 19.579 19.000 0.157 0.000 1.025 231 A HN 0.859 nan 8.150 nan 0.000 0.490 232 L N 1.443 122.756 121.223 0.149 0.000 2.334 232 L HA 0.520 4.860 4.340 0.000 0.000 0.275 232 L C -0.630 176.390 176.870 0.251 0.000 1.036 232 L CA -0.690 54.243 54.840 0.155 0.000 0.807 232 L CB 1.872 43.989 42.059 0.097 0.000 1.231 232 L HN 0.440 nan 8.230 nan 0.000 0.438 233 V N 1.369 121.454 119.914 0.286 0.000 2.448 233 V HA 0.364 4.484 4.120 0.000 0.000 0.295 233 V C -0.593 175.618 176.094 0.195 0.000 1.025 233 V CA -0.635 61.843 62.300 0.298 0.000 0.859 233 V CB 1.670 33.674 31.823 0.302 0.000 0.988 233 V HN 0.856 nan 8.190 nan 0.000 0.431 234 C N 7.368 126.754 119.300 0.142 0.000 2.364 234 C HA 0.721 5.181 4.460 0.000 0.000 0.324 234 C C -0.840 174.096 174.990 -0.089 0.000 1.234 234 C CA -0.421 58.661 59.018 0.107 0.000 1.417 234 C CB 0.044 27.954 27.740 0.284 0.000 2.101 234 C HN 0.731 nan 8.230 nan 0.000 0.466 235 I N 5.256 125.769 120.570 -0.096 0.000 2.378 235 I HA 0.332 4.502 4.170 0.000 0.000 0.291 235 I C 0.005 175.986 176.117 -0.228 0.000 0.992 235 I CA -0.070 61.107 61.300 -0.204 0.000 1.154 235 I CB 1.533 39.475 38.000 -0.097 0.000 1.315 235 I HN 0.666 nan 8.210 nan 0.000 0.448 236 D N 5.290 125.500 120.400 -0.316 0.000 2.494 236 D HA 0.245 4.885 4.640 0.000 0.000 0.217 236 D C 1.042 177.236 176.300 -0.177 0.000 1.153 236 D CA -0.193 53.671 54.000 -0.227 0.000 0.954 236 D CB 0.728 41.421 40.800 -0.178 0.000 1.034 236 D HN 0.749 nan 8.370 nan 0.000 0.518 237 G N 2.381 111.000 108.800 -0.301 0.000 3.332 237 G HA2 -0.071 3.889 3.960 0.000 0.000 0.242 237 G HA3 -0.071 3.889 3.960 0.000 0.000 0.242 237 G C 1.360 176.272 174.900 0.020 0.000 1.276 237 G CA -0.079 44.936 45.100 -0.141 0.000 0.988 237 G HN 0.402 nan 8.290 nan 0.000 0.517 238 T N 0.991 115.563 114.554 0.031 0.000 2.597 238 T HA -0.234 4.116 4.350 0.000 0.000 0.267 238 T C 1.893 176.830 174.700 0.395 0.000 1.053 238 T CA 1.384 63.619 62.100 0.225 0.000 1.165 238 T CB -0.319 68.565 68.868 0.027 0.000 0.863 238 T HN 0.320 nan 8.240 nan 0.000 0.427 239 F N 1.274 121.453 119.950 0.382 0.000 2.171 239 F HA 0.003 4.530 4.527 0.000 0.000 0.300 239 F C 2.492 178.459 175.800 0.277 0.000 1.090 239 F CA 0.813 59.087 58.000 0.456 0.000 1.293 239 F CB -0.733 38.395 39.000 0.214 0.000 1.013 239 F HN 0.153 nan 8.300 nan 0.000 0.486 240 A N -1.236 121.783 122.820 0.332 0.000 1.840 240 A HA 0.080 4.400 4.320 0.000 0.000 0.214 240 A C 0.843 178.445 177.584 0.030 0.000 1.198 240 A CA 1.615 53.732 52.037 0.133 0.000 0.608 240 A CB -0.729 18.331 19.000 0.101 0.000 0.839 240 A HN 0.271 nan 8.150 nan 0.000 0.443 241 T N -1.616 113.031 114.554 0.155 0.000 0.542 241 T HA -0.059 4.291 4.350 0.000 0.000 0.774 241 T C -2.316 172.385 174.700 0.002 0.000 0.992 241 T CA 0.043 62.154 62.100 0.017 0.000 4.076 241 T CB -0.525 68.225 68.868 -0.195 0.000 2.302 241 T HN 0.227 nan 8.240 nan 0.000 0.398 242 P HA -0.080 nan 4.420 nan 0.000 0.220 242 P C 1.619 178.885 177.300 -0.056 0.000 1.144 242 P CA 1.149 64.215 63.100 -0.056 0.000 0.800 242 P CB 0.025 31.643 31.700 -0.136 0.000 0.772 243 L N -0.805 120.369 121.223 -0.081 0.000 2.095 243 L HA -0.041 4.299 4.340 0.000 0.000 0.204 243 L C 1.995 178.815 176.870 -0.084 0.000 1.080 243 L CA 1.251 56.044 54.840 -0.078 0.000 0.759 243 L CB -0.863 41.150 42.059 -0.077 0.000 0.914 243 L HN -0.043 nan 8.230 nan 0.000 0.439 244 N N 0.217 118.856 118.700 -0.101 0.000 2.467 244 N HA -0.032 4.708 4.740 0.000 0.000 0.184 244 N C 0.019 175.460 175.510 -0.115 0.000 1.106 244 N CA 0.267 53.236 53.050 -0.135 0.000 0.892 244 N CB 0.287 38.675 38.487 -0.165 0.000 0.969 244 N HN 0.550 nan 8.380 nan 0.000 0.454 245 Q N -1.714 118.049 119.800 -0.061 0.000 2.791 245 Q HA 0.221 4.561 4.340 0.000 0.000 0.280 245 Q C -1.784 174.213 176.000 -0.005 0.000 0.928 245 Q CA -0.889 54.890 55.803 -0.041 0.000 0.819 245 Q CB 0.866 29.582 28.738 -0.037 0.000 1.552 245 Q HN -0.233 nan 8.270 nan 0.000 0.410 246 K N 1.274 121.672 120.400 -0.004 0.000 2.682 246 K HA 0.409 4.729 4.320 0.000 0.000 0.189 246 K C 0.452 177.062 176.600 0.017 0.000 1.062 246 K CA 0.257 56.552 56.287 0.013 0.000 0.997 246 K CB 1.371 33.872 32.500 0.002 0.000 1.405 246 K HN 0.736 nan 8.250 nan 0.000 0.588 247 A N 1.998 124.833 122.820 0.025 0.000 1.915 247 A HA -0.220 4.100 4.320 0.000 0.000 0.220 247 A C 2.004 179.603 177.584 0.025 0.000 1.198 247 A CA 1.562 53.610 52.037 0.017 0.000 0.647 247 A CB -0.502 18.504 19.000 0.010 0.000 0.825 247 A HN 0.584 nan 8.150 nan 0.000 0.456 248 L N -1.249 119.996 121.223 0.036 0.000 2.042 248 L HA -0.252 4.088 4.340 0.000 0.000 0.210 248 L C 3.113 180.003 176.870 0.034 0.000 1.076 248 L CA 1.234 56.100 54.840 0.042 0.000 0.749 248 L CB -0.525 41.561 42.059 0.044 0.000 0.893 248 L HN 0.499 nan 8.230 nan 0.000 0.432 249 A N -0.294 122.540 122.820 0.023 0.000 1.969 249 A HA -0.128 4.192 4.320 0.000 0.000 0.218 249 A C 2.050 179.640 177.584 0.009 0.000 1.169 249 A CA 1.057 53.103 52.037 0.015 0.000 0.635 249 A CB -0.573 18.431 19.000 0.007 0.000 0.810 249 A HN 0.406 nan 8.150 nan 0.000 0.445 250 L N -1.281 119.944 121.223 0.004 0.000 2.622 250 L HA 0.066 4.406 4.340 0.000 0.000 0.233 250 L C 1.773 178.633 176.870 -0.016 0.000 1.156 250 L CA 0.747 55.582 54.840 -0.008 0.000 0.866 250 L CB -0.585 41.468 42.059 -0.011 0.000 0.980 250 L HN 0.648 nan 8.230 nan 0.000 0.448 251 G N -0.645 108.156 108.800 0.002 0.000 2.238 251 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 251 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 251 G C 0.525 175.444 174.900 0.032 0.000 0.996 251 G CA -0.119 44.980 45.100 -0.002 0.000 0.632 251 G HN 0.483 nan 8.290 nan 0.000 0.503 252 A N 0.561 123.403 122.820 0.037 0.000 2.555 252 A HA 0.448 4.768 4.320 0.000 0.000 0.233 252 A C 1.261 178.928 177.584 0.139 0.000 1.060 252 A CA 1.225 53.313 52.037 0.086 0.000 0.759 252 A CB 0.216 19.252 19.000 0.059 0.000 0.995 252 A HN 0.252 nan 8.150 nan 0.000 0.506 253 D N 0.439 120.951 120.400 0.187 0.000 2.120 253 D HA 0.098 4.738 4.640 0.000 0.000 0.202 253 D C 0.200 176.557 176.300 0.095 0.000 0.972 253 D CA 1.356 55.445 54.000 0.148 0.000 0.837 253 D CB 0.037 40.924 40.800 0.144 0.000 0.989 253 D HN 0.492 nan 8.370 nan 0.000 0.469 254 L N 0.444 121.722 121.223 0.092 0.000 2.408 254 L HA 0.446 4.786 4.340 0.000 0.000 0.268 254 L C -0.772 176.128 176.870 0.050 0.000 0.986 254 L CA -0.835 54.046 54.840 0.068 0.000 0.820 254 L CB 3.309 45.410 42.059 0.071 0.000 1.303 254 L HN -0.287 nan 8.230 nan 0.000 0.411 255 V N 4.773 124.707 119.914 0.033 0.000 2.588 255 V HA 0.740 4.860 4.120 0.000 0.000 0.304 255 V C -1.148 174.930 176.094 -0.026 0.000 1.042 255 V CA -0.455 61.834 62.300 -0.018 0.000 0.877 255 V CB 1.986 33.812 31.823 0.004 0.000 0.996 255 V HN 0.621 nan 8.190 nan 0.000 0.425 256 L N 4.704 125.857 121.223 -0.116 0.000 2.354 256 L HA 0.823 5.163 4.340 0.000 0.000 0.264 256 L C -0.708 176.004 176.870 -0.263 0.000 1.008 256 L CA -0.187 54.609 54.840 -0.073 0.000 0.819 256 L CB 2.325 44.393 42.059 0.014 0.000 1.339 256 L HN 0.709 nan 8.230 nan 0.000 0.420 257 H N 0.249 119.322 119.070 0.005 0.000 2.928 257 H HA 0.439 4.995 4.556 0.000 0.000 0.371 257 H C -1.111 174.190 175.328 -0.046 0.000 1.186 257 H CA -0.773 55.271 56.048 -0.007 0.000 1.134 257 H CB 2.383 32.146 29.762 0.002 0.000 1.824 257 H HN 0.735 nan 8.280 nan 0.000 0.554 258 S N 0.987 116.719 115.700 0.053 0.000 2.567 258 S HA 0.329 4.799 4.470 0.000 0.000 0.262 258 S C 1.108 175.652 174.600 -0.093 0.000 1.237 258 S CA -0.175 57.979 58.200 -0.076 0.000 1.093 258 S CB -0.240 62.843 63.200 -0.194 0.000 1.095 258 S HN 0.714 nan 8.310 nan 0.000 0.489 259 A N 3.636 126.423 122.820 -0.054 0.000 2.194 259 A HA -0.047 4.273 4.320 0.000 0.000 0.220 259 A C 2.015 179.526 177.584 -0.121 0.000 1.162 259 A CA 2.007 54.004 52.037 -0.068 0.000 0.674 259 A CB -1.044 17.922 19.000 -0.055 0.000 0.789 259 A HN 0.754 nan 8.150 nan 0.000 0.470 260 T N 0.091 114.541 114.554 -0.174 0.000 2.849 260 T HA -0.125 4.225 4.350 0.000 0.000 0.270 260 T C 1.728 176.238 174.700 -0.317 0.000 1.066 260 T CA 1.544 63.510 62.100 -0.222 0.000 1.130 260 T CB -0.045 68.670 68.868 -0.254 0.000 0.864 260 T HN 0.535 nan 8.240 nan 0.000 0.481 261 K N 0.701 120.844 120.400 -0.428 0.000 2.311 261 K HA 0.222 4.542 4.320 0.000 0.000 0.206 261 K C 1.848 178.193 176.600 -0.426 0.000 1.056 261 K CA 0.585 56.478 56.287 -0.657 0.000 1.051 261 K CB -1.042 30.792 32.500 -1.110 0.000 1.299 261 K HN 0.233 nan 8.250 nan 0.000 0.461 262 F N 1.984 121.858 119.950 -0.126 0.000 2.098 262 F HA 0.019 4.546 4.527 0.000 0.000 0.294 262 F C 2.581 178.353 175.800 -0.047 0.000 1.107 262 F CA 0.755 58.730 58.000 -0.041 0.000 1.234 262 F CB -1.136 37.872 39.000 0.014 0.000 1.002 262 F HN -0.024 nan 8.300 nan 0.000 0.472 263 L N -0.149 121.146 121.223 0.120 0.000 2.034 263 L HA -0.267 4.073 4.340 0.000 0.000 0.217 263 L C 2.635 179.522 176.870 0.028 0.000 1.077 263 L CA 1.799 56.656 54.840 0.027 0.000 0.769 263 L CB -1.430 40.606 42.059 -0.038 0.000 0.890 263 L HN 0.346 nan 8.230 nan 0.000 0.435 264 G N -1.705 107.102 108.800 0.012 0.000 2.492 264 G HA2 0.068 4.028 3.960 0.000 0.000 0.214 264 G HA3 0.068 4.028 3.960 0.000 0.000 0.214 264 G C 1.227 176.223 174.900 0.159 0.000 1.147 264 G CA 0.456 45.580 45.100 0.041 0.000 0.809 264 G HN 0.546 nan 8.290 nan 0.000 0.533 265 G N -0.062 108.772 108.800 0.058 0.000 2.450 265 G HA2 -0.286 3.674 3.960 0.000 0.000 0.302 265 G HA3 -0.286 3.674 3.960 0.000 0.000 0.302 265 G C 0.441 175.266 174.900 -0.125 0.000 0.957 265 G CA 1.263 46.361 45.100 -0.003 0.000 1.005 265 G HN 0.679 nan 8.290 nan 0.000 0.514 266 H N -1.227 117.815 119.070 -0.047 0.000 3.367 266 H HA 0.196 4.753 4.556 0.000 0.000 0.257 266 H C 1.098 176.389 175.328 -0.063 0.000 1.201 266 H CA -0.231 55.796 56.048 -0.035 0.000 1.102 266 H CB 0.424 30.171 29.762 -0.026 0.000 1.656 266 H HN 0.324 nan 8.280 nan 0.000 0.662 267 N N 2.294 120.984 118.700 -0.017 0.000 2.725 267 N HA -0.159 4.581 4.740 0.000 0.000 0.251 267 N C -0.813 174.660 175.510 -0.062 0.000 1.031 267 N CA 1.543 54.545 53.050 -0.080 0.000 0.720 267 N CB -0.953 37.470 38.487 -0.106 0.000 0.930 267 N HN 0.756 nan 8.380 nan 0.000 0.543 268 D N -2.387 117.990 120.400 -0.039 0.000 2.740 268 D HA 0.331 4.971 4.640 0.000 0.000 0.305 268 D C -0.118 176.153 176.300 -0.048 0.000 1.583 268 D CA -0.299 53.676 54.000 -0.042 0.000 0.790 268 D CB -0.073 40.716 40.800 -0.018 0.000 1.187 268 D HN 0.096 nan 8.370 nan 0.000 0.447 269 V N -0.025 119.850 119.914 -0.064 0.000 3.036 269 V HA 0.361 4.481 4.120 0.000 0.000 0.280 269 V C -1.973 174.070 176.094 -0.085 0.000 1.497 269 V CA -0.794 61.468 62.300 -0.064 0.000 0.982 269 V CB 1.817 33.611 31.823 -0.049 0.000 1.171 269 V HN 0.172 nan 8.190 nan 0.000 0.444 270 L N 4.988 126.164 121.223 -0.079 0.000 2.334 270 L HA 1.048 5.388 4.340 0.000 0.000 0.272 270 L C 0.048 176.874 176.870 -0.073 0.000 1.020 270 L CA -0.381 54.404 54.840 -0.091 0.000 0.812 270 L CB 1.712 43.722 42.059 -0.082 0.000 1.264 270 L HN 1.063 nan 8.230 nan 0.000 0.439 271 A N 0.868 123.640 122.820 -0.080 0.000 2.572 271 A HA 0.607 4.927 4.320 0.000 0.000 0.303 271 A C -0.586 176.961 177.584 -0.063 0.000 1.059 271 A CA -0.156 51.843 52.037 -0.062 0.000 0.788 271 A CB 0.993 19.960 19.000 -0.056 0.000 1.282 271 A HN 0.801 nan 8.150 nan 0.000 0.397 272 G N -0.530 108.237 108.800 -0.056 0.000 2.437 272 G HA2 0.669 4.629 3.960 0.000 0.000 0.319 272 G HA3 0.669 4.629 3.960 0.000 0.000 0.319 272 G C -0.262 174.611 174.900 -0.044 0.000 1.158 272 G CA 0.003 45.071 45.100 -0.054 0.000 0.899 272 G HN 2.283 nan 8.290 nan 0.000 0.502 273 C N 1.820 121.109 119.300 -0.018 0.000 2.871 273 C HA 0.732 5.192 4.460 0.000 0.000 0.378 273 C C -1.092 173.915 174.990 0.029 0.000 1.052 273 C CA -0.939 58.081 59.018 0.002 0.000 1.250 273 C CB -0.319 27.437 27.740 0.027 0.000 1.689 273 C HN 0.646 nan 8.230 nan 0.000 0.506 274 I N 5.262 125.836 120.570 0.007 0.000 2.499 274 I HA 0.534 4.704 4.170 0.000 0.000 0.288 274 I C -0.055 176.078 176.117 0.027 0.000 1.048 274 I CA 0.015 61.326 61.300 0.019 0.000 1.062 274 I CB 2.390 40.383 38.000 -0.011 0.000 1.238 274 I HN 0.762 nan 8.210 nan 0.000 0.426 275 S N 3.230 118.961 115.700 0.050 0.000 2.566 275 S HA 0.999 5.469 4.470 0.000 0.000 0.298 275 S C -0.047 174.579 174.600 0.043 0.000 1.083 275 S CA -0.758 57.470 58.200 0.046 0.000 0.978 275 S CB 2.451 65.688 63.200 0.062 0.000 1.073 275 S HN 1.048 nan 8.310 nan 0.000 0.491 276 G N 0.927 109.749 108.800 0.037 0.000 2.323 276 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 276 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 276 G C -3.583 171.336 174.900 0.032 0.000 1.278 276 G CA -0.768 44.355 45.100 0.038 0.000 0.860 276 G HN 0.514 nan 8.290 nan 0.000 0.504 277 P HA 0.231 nan 4.420 nan 0.000 0.271 277 P C 1.233 178.544 177.300 0.019 0.000 1.218 277 P CA -0.402 62.713 63.100 0.024 0.000 0.780 277 P CB 1.580 33.293 31.700 0.022 0.000 0.901 278 L N 2.659 123.893 121.223 0.018 0.000 1.944 278 L HA -0.232 4.108 4.340 0.000 0.000 0.218 278 L C 2.625 179.500 176.870 0.009 0.000 1.075 278 L CA 1.982 56.831 54.840 0.015 0.000 0.767 278 L CB -0.554 41.514 42.059 0.015 0.000 0.890 278 L HN 0.473 nan 8.230 nan 0.000 0.434 279 K N -0.408 119.996 120.400 0.007 0.000 2.259 279 K HA -0.255 4.065 4.320 0.000 0.000 0.206 279 K C 1.855 178.455 176.600 0.001 0.000 1.044 279 K CA 1.671 57.959 56.287 0.002 0.000 0.931 279 K CB -0.104 32.397 32.500 0.000 0.000 0.726 279 K HN 0.399 nan 8.250 nan 0.000 0.467 280 L N -0.815 120.411 121.223 0.004 0.000 2.187 280 L HA -0.087 4.254 4.340 0.000 0.000 0.197 280 L C 2.357 179.229 176.870 0.002 0.000 1.090 280 L CA 0.479 55.322 54.840 0.005 0.000 0.781 280 L CB -0.563 41.503 42.059 0.012 0.000 0.956 280 L HN 0.001 nan 8.230 nan 0.000 0.463 281 V N 0.073 119.990 119.914 0.005 0.000 2.380 281 V HA -0.324 3.796 4.120 0.000 0.000 0.251 281 V C 2.795 178.881 176.094 -0.013 0.000 1.063 281 V CA 2.542 64.841 62.300 -0.002 0.000 1.055 281 V CB -0.239 31.586 31.823 0.004 0.000 0.657 281 V HN 0.711 nan 8.190 nan 0.000 0.455 282 S N -0.870 114.824 115.700 -0.010 0.000 2.359 282 S HA -0.275 4.195 4.470 0.000 0.000 0.224 282 S C 1.958 176.536 174.600 -0.037 0.000 1.035 282 S CA 1.728 59.914 58.200 -0.022 0.000 1.018 282 S CB -0.775 62.419 63.200 -0.010 0.000 0.876 282 S HN 0.744 nan 8.310 nan 0.000 0.448 283 E N 1.064 121.251 120.200 -0.022 0.000 2.219 283 E HA -0.104 4.246 4.350 0.000 0.000 0.198 283 E C 2.034 178.620 176.600 -0.022 0.000 0.998 283 E CA 1.465 57.853 56.400 -0.020 0.000 0.818 283 E CB -0.311 29.384 29.700 -0.008 0.000 0.741 283 E HN 0.747 nan 8.360 nan 0.000 0.477 284 I N -0.174 120.382 120.570 -0.023 0.000 2.400 284 I HA -0.148 4.022 4.170 0.000 0.000 0.248 284 I C 2.650 178.756 176.117 -0.018 0.000 1.109 284 I CA 0.507 61.798 61.300 -0.015 0.000 1.425 284 I CB -0.330 37.657 38.000 -0.021 0.000 1.094 284 I HN -0.044 nan 8.210 nan 0.000 0.425 285 R N 1.893 122.357 120.500 -0.060 0.000 2.103 285 R HA -0.216 4.124 4.340 0.000 0.000 0.242 285 R C 2.084 178.191 176.300 -0.322 0.000 1.142 285 R CA 2.026 58.048 56.100 -0.130 0.000 0.960 285 R CB -0.287 29.919 30.300 -0.156 0.000 0.858 285 R HN 0.310 nan 8.270 nan 0.000 0.439 286 N N 0.420 118.979 118.700 -0.235 0.000 2.043 286 N HA -0.188 4.552 4.740 0.000 0.000 0.193 286 N C 1.549 177.027 175.510 -0.054 0.000 1.037 286 N CA 1.518 54.458 53.050 -0.183 0.000 0.851 286 N CB -0.523 37.918 38.487 -0.076 0.000 1.027 286 N HN 0.230 nan 8.380 nan 0.000 0.422 287 L N 0.754 121.975 121.223 -0.002 0.000 2.131 287 L HA -0.129 4.211 4.340 0.000 0.000 0.210 287 L C 2.108 179.039 176.870 0.101 0.000 1.092 287 L CA 1.827 56.697 54.840 0.050 0.000 0.759 287 L CB -1.167 40.921 42.059 0.048 0.000 0.903 287 L HN 0.306 nan 8.230 nan 0.000 0.435 288 H N -1.182 117.891 119.070 0.006 0.000 2.456 288 H HA -0.141 4.415 4.556 0.000 0.000 0.296 288 H C 1.808 177.262 175.328 0.209 0.000 1.079 288 H CA 2.089 58.178 56.048 0.067 0.000 1.322 288 H CB -0.381 29.398 29.762 0.028 0.000 1.388 288 H HN 0.648 nan 8.280 nan 0.000 0.538 289 H N -1.331 117.725 119.070 -0.023 0.000 2.563 289 H HA 0.055 4.611 4.556 0.000 0.000 0.272 289 H C 1.245 176.630 175.328 0.095 0.000 1.005 289 H CA 0.619 56.685 56.048 0.029 0.000 1.171 289 H CB 0.483 30.251 29.762 0.010 0.000 1.351 289 H HN 0.395 nan 8.280 nan 0.000 0.602 290 I N -0.706 119.957 120.570 0.155 0.000 3.673 290 I HA -0.107 4.063 4.170 0.000 0.000 0.281 290 I C 1.596 177.764 176.117 0.085 0.000 1.182 290 I CA 0.195 61.569 61.300 0.124 0.000 1.391 290 I CB 0.356 38.415 38.000 0.098 0.000 1.383 290 I HN 0.112 nan 8.210 nan 0.000 0.456 291 L N 1.326 122.593 121.223 0.074 0.000 2.450 291 L HA 0.016 4.356 4.340 0.000 0.000 0.224 291 L C 1.004 177.907 176.870 0.055 0.000 1.149 291 L CA 0.706 55.590 54.840 0.073 0.000 0.816 291 L CB -1.304 40.813 42.059 0.098 0.000 0.932 291 L HN 0.518 nan 8.230 nan 0.000 0.449 292 G N 0.992 109.798 108.800 0.010 0.000 2.352 292 G HA2 -0.212 3.748 3.960 0.000 0.000 0.283 292 G HA3 -0.212 3.748 3.960 0.000 0.000 0.283 292 G C 0.580 175.495 174.900 0.025 0.000 0.946 292 G CA 0.261 45.349 45.100 -0.019 0.000 1.317 292 G HN 0.552 nan 8.290 nan 0.000 0.478 293 G N -0.163 108.689 108.800 0.087 0.000 3.805 293 G HA2 0.692 4.652 3.960 0.000 0.000 0.290 293 G HA3 0.692 4.652 3.960 0.000 0.000 0.290 293 G C 0.859 175.929 174.900 0.283 0.000 1.077 293 G CA 0.842 46.056 45.100 0.190 0.000 0.852 293 G HN 1.707 nan 8.290 nan 0.000 0.531 294 A N 0.110 123.047 122.820 0.195 0.000 2.586 294 A HA 0.352 4.672 4.320 0.000 0.000 0.231 294 A C -0.003 177.644 177.584 0.105 0.000 1.055 294 A CA 0.183 52.331 52.037 0.185 0.000 0.756 294 A CB 0.414 19.438 19.000 0.041 0.000 0.988 294 A HN 0.804 nan 8.150 nan 0.000 0.509 295 L N 2.407 123.679 121.223 0.083 0.000 2.295 295 L HA 0.325 4.665 4.340 0.000 0.000 0.285 295 L C 0.410 177.277 176.870 -0.005 0.000 1.035 295 L CA -0.498 54.357 54.840 0.025 0.000 0.806 295 L CB 1.026 43.092 42.059 0.011 0.000 1.214 295 L HN 0.831 nan 8.230 nan 0.000 0.426 296 N N 5.303 123.992 118.700 -0.019 0.000 2.492 296 N HA 0.101 4.841 4.740 0.000 0.000 0.260 296 N C -1.963 173.530 175.510 -0.028 0.000 1.215 296 N CA -1.075 51.955 53.050 -0.034 0.000 0.923 296 N CB 1.630 40.096 38.487 -0.036 0.000 1.092 296 N HN 0.467 nan 8.380 nan 0.000 0.448 297 P HA -0.150 nan 4.420 nan 0.000 0.215 297 P C 0.897 178.203 177.300 0.010 0.000 1.157 297 P CA 1.445 64.531 63.100 -0.023 0.000 0.874 297 P CB 0.199 31.873 31.700 -0.042 0.000 0.790 298 N N -0.445 118.250 118.700 -0.008 0.000 2.104 298 N HA -0.173 4.568 4.740 0.000 0.000 0.190 298 N C 1.748 177.284 175.510 0.042 0.000 1.024 298 N CA 1.686 54.741 53.050 0.008 0.000 0.853 298 N CB -0.707 37.764 38.487 -0.027 0.000 1.008 298 N HN 0.096 nan 8.380 nan 0.000 0.424 299 A N 1.622 124.448 122.820 0.010 0.000 1.865 299 A HA -0.044 4.276 4.320 0.000 0.000 0.217 299 A C 2.500 180.090 177.584 0.009 0.000 1.191 299 A CA 2.072 54.110 52.037 0.002 0.000 0.623 299 A CB -1.021 17.969 19.000 -0.017 0.000 0.826 299 A HN 0.335 nan 8.150 nan 0.000 0.444 300 A N -1.187 121.639 122.820 0.010 0.000 1.881 300 A HA -0.263 4.057 4.320 0.000 0.000 0.219 300 A C 2.165 179.751 177.584 0.004 0.000 1.215 300 A CA 2.126 54.163 52.037 -0.000 0.000 0.648 300 A CB -1.181 17.821 19.000 0.002 0.000 0.832 300 A HN 0.835 nan 8.150 nan 0.000 0.455 301 Y N 0.384 120.651 120.300 -0.056 0.000 2.053 301 Y HA -0.252 4.298 4.550 0.000 0.000 0.277 301 Y C 2.143 178.003 175.900 -0.067 0.000 1.159 301 Y CA 2.125 60.191 58.100 -0.057 0.000 1.125 301 Y CB -0.479 37.948 38.460 -0.055 0.000 0.969 301 Y HN 0.243 nan 8.280 nan 0.000 0.492 302 L N -0.449 120.817 121.223 0.073 0.000 2.064 302 L HA -0.323 4.017 4.340 0.000 0.000 0.216 302 L C 2.423 179.200 176.870 -0.154 0.000 1.077 302 L CA 1.878 56.695 54.840 -0.038 0.000 0.766 302 L CB -0.663 41.394 42.059 -0.003 0.000 0.890 302 L HN 0.355 nan 8.230 nan 0.000 0.435 303 I N -0.459 120.037 120.570 -0.122 0.000 2.202 303 I HA -0.292 3.878 4.170 0.000 0.000 0.242 303 I C 2.337 178.355 176.117 -0.165 0.000 1.091 303 I CA 1.253 62.485 61.300 -0.113 0.000 1.368 303 I CB -0.104 37.847 38.000 -0.081 0.000 1.058 303 I HN 0.109 nan 8.210 nan 0.000 0.410 304 I N -0.118 120.310 120.570 -0.236 0.000 2.194 304 I HA -0.347 3.823 4.170 0.000 0.000 0.246 304 I C 2.692 178.616 176.117 -0.321 0.000 1.093 304 I CA 1.381 62.515 61.300 -0.278 0.000 1.355 304 I CB -0.554 37.238 38.000 -0.346 0.000 1.046 304 I HN 0.213 nan 8.210 nan 0.000 0.413 305 R N 0.934 121.161 120.500 -0.454 0.000 2.092 305 R HA -0.113 4.227 4.340 0.000 0.000 0.231 305 R C 2.343 178.523 176.300 -0.200 0.000 1.119 305 R CA 1.489 57.369 56.100 -0.367 0.000 0.970 305 R CB -0.414 29.640 30.300 -0.410 0.000 0.864 305 R HN 0.451 nan 8.270 nan 0.000 0.440 306 G N 0.416 109.116 108.800 -0.167 0.000 2.402 306 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 306 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 306 G C 1.392 176.321 174.900 0.049 0.000 1.162 306 G CA 0.347 45.445 45.100 -0.004 0.000 0.777 306 G HN 0.220 nan 8.290 nan 0.000 0.539 307 M N 0.354 119.937 119.600 -0.028 0.000 2.549 307 M HA 0.053 4.533 4.480 0.000 0.000 0.260 307 M C 2.142 178.428 176.300 -0.023 0.000 1.076 307 M CA 0.592 55.876 55.300 -0.026 0.000 1.090 307 M CB -0.009 32.544 32.600 -0.079 0.000 1.418 307 M HN 0.011 nan 8.290 nan 0.000 0.486 308 K N 0.163 120.538 120.400 -0.042 0.000 2.281 308 K HA -0.090 4.230 4.320 0.000 0.000 0.203 308 K C 1.412 178.066 176.600 0.090 0.000 1.046 308 K CA 1.506 57.774 56.287 -0.032 0.000 0.938 308 K CB -0.417 32.044 32.500 -0.065 0.000 0.737 308 K HN 0.431 nan 8.250 nan 0.000 0.458 309 T N -1.891 112.740 114.554 0.129 0.000 3.487 309 T HA 0.161 4.511 4.350 0.000 0.000 0.287 309 T C 1.019 175.838 174.700 0.197 0.000 1.004 309 T CA -0.488 61.718 62.100 0.177 0.000 0.977 309 T CB 0.025 68.949 68.868 0.093 0.000 1.180 309 T HN -0.121 nan 8.240 nan 0.000 0.490 310 L N 2.853 124.228 121.223 0.254 0.000 1.948 310 L HA -0.018 4.322 4.340 0.000 0.000 0.212 310 L C 2.672 179.677 176.870 0.225 0.000 1.074 310 L CA 2.459 57.406 54.840 0.179 0.000 0.753 310 L CB -1.039 41.064 42.059 0.073 0.000 0.888 310 L HN 0.675 nan 8.230 nan 0.000 0.432 311 H N -0.025 119.032 119.070 -0.023 0.000 2.252 311 H HA -0.241 4.315 4.556 0.000 0.000 0.292 311 H C 2.290 177.612 175.328 -0.009 0.000 1.082 311 H CA 2.300 58.333 56.048 -0.025 0.000 1.229 311 H CB -1.632 28.115 29.762 -0.024 0.000 1.353 311 H HN 0.398 nan 8.280 nan 0.000 0.488 312 L N 0.342 121.280 121.223 -0.476 0.000 2.034 312 L HA -0.247 4.093 4.340 0.000 0.000 0.217 312 L C 3.070 179.881 176.870 -0.099 0.000 1.077 312 L CA 2.254 56.895 54.840 -0.332 0.000 0.769 312 L CB -0.648 41.197 42.059 -0.357 0.000 0.890 312 L HN 0.281 nan 8.230 nan 0.000 0.435 313 R N -0.601 119.881 120.500 -0.030 0.000 2.066 313 R HA -0.106 4.234 4.340 0.000 0.000 0.232 313 R C 2.267 178.598 176.300 0.052 0.000 1.131 313 R CA 1.256 57.373 56.100 0.029 0.000 0.955 313 R CB -0.503 29.831 30.300 0.056 0.000 0.851 313 R HN 0.191 nan 8.270 nan 0.000 0.432 314 V N 1.337 121.269 119.914 0.030 0.000 2.233 314 V HA -0.327 3.793 4.120 0.000 0.000 0.247 314 V C 2.407 178.503 176.094 0.003 0.000 1.050 314 V CA 1.889 64.178 62.300 -0.018 0.000 1.010 314 V CB -0.724 31.057 31.823 -0.070 0.000 0.637 314 V HN 0.383 nan 8.190 nan 0.000 0.444 315 Q N -0.495 119.304 119.800 -0.002 0.000 2.028 315 Q HA -0.420 3.920 4.340 0.000 0.000 0.213 315 Q C 2.418 178.424 176.000 0.010 0.000 1.017 315 Q CA 2.928 58.729 55.803 -0.004 0.000 0.875 315 Q CB -0.293 28.432 28.738 -0.021 0.000 0.962 315 Q HN 0.733 nan 8.270 nan 0.000 0.413 316 Q N 0.107 119.916 119.800 0.015 0.000 2.061 316 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 316 Q C 1.891 177.931 176.000 0.067 0.000 0.984 316 Q CA 2.240 58.061 55.803 0.031 0.000 0.846 316 Q CB -0.091 28.671 28.738 0.041 0.000 0.902 316 Q HN 0.421 nan 8.270 nan 0.000 0.421 317 Q N -0.421 119.445 119.800 0.111 0.000 2.084 317 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 317 Q C 2.021 178.118 176.000 0.162 0.000 0.978 317 Q CA 1.186 57.100 55.803 0.186 0.000 0.844 317 Q CB -0.190 28.709 28.738 0.268 0.000 0.898 317 Q HN 0.444 nan 8.270 nan 0.000 0.426 318 N N 0.296 119.068 118.700 0.120 0.000 2.094 318 N HA -0.131 4.609 4.740 0.000 0.000 0.191 318 N C 1.719 177.303 175.510 0.123 0.000 1.023 318 N CA 1.543 54.681 53.050 0.147 0.000 0.857 318 N CB -0.181 38.352 38.487 0.077 0.000 1.013 318 N HN 0.102 nan 8.380 nan 0.000 0.426 319 S N -0.219 115.501 115.700 0.034 0.000 2.326 319 S HA -0.058 4.412 4.470 0.000 0.000 0.211 319 S C 2.027 176.543 174.600 -0.141 0.000 1.031 319 S CA 1.481 59.647 58.200 -0.056 0.000 0.985 319 S CB -0.924 62.217 63.200 -0.098 0.000 0.961 319 S HN 0.333 nan 8.310 nan 0.000 0.436 320 T N 3.067 117.550 114.554 -0.118 0.000 2.635 320 T HA -0.298 4.052 4.350 0.000 0.000 0.265 320 T C 1.981 176.465 174.700 -0.360 0.000 1.058 320 T CA 1.759 63.803 62.100 -0.093 0.000 1.162 320 T CB -0.944 67.947 68.868 0.040 0.000 0.859 320 T HN 0.491 nan 8.240 nan 0.000 0.449 321 A N 1.689 124.307 122.820 -0.337 0.000 1.837 321 A HA -0.101 4.219 4.320 0.000 0.000 0.216 321 A C 2.232 179.498 177.584 -0.530 0.000 1.210 321 A CA 2.032 53.809 52.037 -0.435 0.000 0.632 321 A CB -1.216 17.807 19.000 0.039 0.000 0.843 321 A HN 0.416 nan 8.150 nan 0.000 0.448 322 L N 0.127 121.117 121.223 -0.389 0.000 1.987 322 L HA -0.286 4.054 4.340 0.000 0.000 0.230 322 L C 2.491 179.192 176.870 -0.282 0.000 1.089 322 L CA 2.731 57.371 54.840 -0.333 0.000 0.802 322 L CB -1.109 40.942 42.059 -0.012 0.000 0.905 322 L HN 0.479 nan 8.230 nan 0.000 0.441 323 R N -1.452 118.905 120.500 -0.238 0.000 2.112 323 R HA -0.222 4.118 4.340 0.000 0.000 0.242 323 R C 2.182 178.426 176.300 -0.093 0.000 1.137 323 R CA 1.878 57.854 56.100 -0.207 0.000 0.944 323 R CB -0.604 29.425 30.300 -0.451 0.000 0.857 323 R HN 0.416 nan 8.270 nan 0.000 0.435 324 M N 0.174 119.714 119.600 -0.100 0.000 2.213 324 M HA -0.095 4.385 4.480 0.000 0.000 0.263 324 M C 2.283 178.458 176.300 -0.208 0.000 1.062 324 M CA 1.369 56.561 55.300 -0.180 0.000 1.105 324 M CB -1.041 31.191 32.600 -0.614 0.000 1.385 324 M HN 0.214 nan 8.290 nan 0.000 0.417 325 A N 0.182 122.844 122.820 -0.263 0.000 1.828 325 A HA -0.197 4.123 4.320 0.000 0.000 0.215 325 A C 2.026 179.525 177.584 -0.143 0.000 1.203 325 A CA 1.868 53.777 52.037 -0.213 0.000 0.614 325 A CB -0.878 17.904 19.000 -0.362 0.000 0.844 325 A HN 0.529 nan 8.150 nan 0.000 0.445 326 E N -0.270 119.850 120.200 -0.133 0.000 2.086 326 E HA -0.250 4.100 4.350 0.000 0.000 0.205 326 E C 1.927 178.480 176.600 -0.080 0.000 1.027 326 E CA 1.634 57.977 56.400 -0.095 0.000 0.830 326 E CB -0.481 29.168 29.700 -0.086 0.000 0.751 326 E HN 0.660 nan 8.360 nan 0.000 0.456 327 I N 0.814 121.343 120.570 -0.069 0.000 2.185 327 I HA -0.326 3.844 4.170 0.000 0.000 0.246 327 I C 2.459 178.539 176.117 -0.061 0.000 1.088 327 I CA 1.199 62.471 61.300 -0.047 0.000 1.347 327 I CB -0.356 37.629 38.000 -0.025 0.000 1.041 327 I HN 0.171 nan 8.210 nan 0.000 0.415 328 L N 0.250 121.395 121.223 -0.130 0.000 2.027 328 L HA -0.212 4.128 4.340 0.000 0.000 0.206 328 L C 2.609 179.406 176.870 -0.122 0.000 1.074 328 L CA 1.366 56.082 54.840 -0.207 0.000 0.745 328 L CB -0.508 41.317 42.059 -0.391 0.000 0.898 328 L HN 0.234 nan 8.230 nan 0.000 0.433 329 E N 0.394 120.534 120.200 -0.099 0.000 2.085 329 E HA -0.271 4.079 4.350 0.000 0.000 0.194 329 E C 2.124 178.686 176.600 -0.064 0.000 0.994 329 E CA 1.485 57.837 56.400 -0.081 0.000 0.801 329 E CB -0.039 29.610 29.700 -0.085 0.000 0.743 329 E HN 0.444 nan 8.360 nan 0.000 0.453 330 A N 0.603 123.391 122.820 -0.053 0.000 2.015 330 A HA -0.130 4.190 4.320 0.000 0.000 0.219 330 A C 1.137 178.696 177.584 -0.040 0.000 1.163 330 A CA 0.574 52.581 52.037 -0.051 0.000 0.646 330 A CB -0.618 18.351 19.000 -0.052 0.000 0.806 330 A HN 0.431 nan 8.150 nan 0.000 0.448 331 H N 0.801 119.805 119.070 -0.110 0.000 3.001 331 H HA 0.038 4.594 4.556 0.000 0.000 0.334 331 H C -1.373 173.899 175.328 -0.093 0.000 1.034 331 H CA -0.543 55.439 56.048 -0.109 0.000 1.420 331 H CB 1.150 30.823 29.762 -0.149 0.000 1.405 331 H HN 0.155 nan 8.280 nan 0.000 0.593 332 P HA -0.077 nan 4.420 nan 0.000 0.217 332 P C 0.835 178.179 177.300 0.073 0.000 1.151 332 P CA 1.191 64.260 63.100 -0.052 0.000 0.828 332 P CB 0.405 32.025 31.700 -0.132 0.000 0.788 333 K N -0.444 120.111 120.400 0.257 0.000 2.486 333 K HA 0.082 4.402 4.320 0.000 0.000 0.194 333 K C 0.320 176.954 176.600 0.056 0.000 1.033 333 K CA 0.204 56.583 56.287 0.153 0.000 1.004 333 K CB -0.160 32.427 32.500 0.145 0.000 0.798 333 K HN -0.010 nan 8.250 nan 0.000 0.495 334 V N 1.837 121.793 119.914 0.070 0.000 2.320 334 V HA 0.131 4.251 4.120 0.000 0.000 0.265 334 V C 1.143 177.263 176.094 0.044 0.000 1.048 334 V CA -0.291 62.008 62.300 -0.001 0.000 0.865 334 V CB 0.933 32.697 31.823 -0.099 0.000 1.043 334 V HN 0.177 nan 8.190 nan 0.000 0.474 335 R N 2.939 123.490 120.500 0.085 0.000 2.091 335 R HA -0.083 4.258 4.340 0.000 0.000 0.238 335 R C 0.876 177.234 176.300 0.098 0.000 1.136 335 R CA 1.614 57.766 56.100 0.088 0.000 0.959 335 R CB 0.112 30.484 30.300 0.120 0.000 0.856 335 R HN 0.753 nan 8.270 nan 0.000 0.437 336 H N -1.893 117.205 119.070 0.048 0.000 3.017 336 H HA 0.464 5.020 4.556 0.000 0.000 0.346 336 H C -1.829 173.504 175.328 0.007 0.000 1.286 336 H CA -0.737 55.281 56.048 -0.049 0.000 1.120 336 H CB 1.900 31.585 29.762 -0.129 0.000 1.860 336 H HN -0.085 nan 8.280 nan 0.000 0.542 337 V N 3.546 123.651 119.914 0.319 0.000 2.733 337 V HA 0.274 4.394 4.120 0.000 0.000 0.306 337 V C -1.340 174.837 176.094 0.140 0.000 1.084 337 V CA -0.688 61.777 62.300 0.275 0.000 0.905 337 V CB 1.737 33.653 31.823 0.155 0.000 1.010 337 V HN 0.558 nan 8.190 nan 0.000 0.424 338 Y N 4.463 125.000 120.300 0.394 0.000 2.328 338 Y HA 0.770 5.320 4.550 0.000 0.000 0.337 338 Y C -0.595 175.583 175.900 0.464 0.000 0.966 338 Y CA -0.935 57.386 58.100 0.369 0.000 1.136 338 Y CB 1.534 40.175 38.460 0.303 0.000 1.170 338 Y HN 0.648 nan 8.280 nan 0.000 0.470 339 Y N 4.967 125.521 120.300 0.425 0.000 2.294 339 Y HA 0.261 4.811 4.550 0.000 0.000 0.316 339 Y C -2.543 173.324 175.900 -0.055 0.000 1.265 339 Y CA -2.384 55.829 58.100 0.188 0.000 1.149 339 Y CB 1.967 40.494 38.460 0.112 0.000 1.293 339 Y HN 0.271 nan 8.280 nan 0.000 0.416 340 P HA -0.112 nan 4.420 nan 0.000 0.218 340 P C 1.392 178.121 177.300 -0.951 0.000 1.146 340 P CA 2.368 64.940 63.100 -0.880 0.000 0.813 340 P CB 0.265 31.672 31.700 -0.489 0.000 0.778 341 G N -0.587 107.392 108.800 -1.367 0.000 2.408 341 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 341 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 341 G C 0.579 175.024 174.900 -0.759 0.000 1.150 341 G CA 0.149 44.384 45.100 -1.442 0.000 0.776 341 G HN 0.214 nan 8.290 nan 0.000 0.542 342 L N 0.500 121.520 121.223 -0.338 0.000 2.467 342 L HA 0.084 4.424 4.340 0.000 0.000 0.270 342 L C 1.741 178.274 176.870 -0.562 0.000 1.205 342 L CA -0.299 54.359 54.840 -0.304 0.000 0.828 342 L CB 0.611 42.636 42.059 -0.058 0.000 1.101 342 L HN 0.207 nan 8.230 nan 0.000 0.479 343 Q N 0.669 120.238 119.800 -0.385 0.000 2.311 343 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 343 Q C 1.942 177.953 176.000 0.018 0.000 0.954 343 Q CA 1.306 57.015 55.803 -0.156 0.000 0.885 343 Q CB 0.114 28.855 28.738 0.004 0.000 0.963 343 Q HN 0.855 nan 8.270 nan 0.000 0.471 344 S N -0.028 115.656 115.700 -0.026 0.000 2.481 344 S HA -0.089 4.382 4.470 0.000 0.000 0.231 344 S C 0.833 175.474 174.600 0.068 0.000 0.996 344 S CA 0.192 58.392 58.200 0.000 0.000 0.942 344 S CB -0.330 62.828 63.200 -0.071 0.000 0.768 344 S HN 0.369 nan 8.310 nan 0.000 0.520 345 H N 3.613 122.695 119.070 0.021 0.000 2.929 345 H HA 0.135 4.691 4.556 0.000 0.000 0.317 345 H C -1.828 173.585 175.328 0.141 0.000 1.031 345 H CA -1.483 54.614 56.048 0.082 0.000 1.466 345 H CB 1.011 30.801 29.762 0.046 0.000 1.482 345 H HN -0.036 nan 8.280 nan 0.000 0.561 346 P HA -0.202 nan 4.420 nan 0.000 0.217 346 P C 0.447 177.933 177.300 0.311 0.000 1.158 346 P CA 1.682 64.838 63.100 0.094 0.000 0.887 346 P CB 0.285 31.955 31.700 -0.050 0.000 0.792 347 E N -2.170 118.291 120.200 0.435 0.000 2.496 347 E HA 0.011 4.361 4.350 0.000 0.000 0.202 347 E C 1.105 177.757 176.600 0.087 0.000 1.021 347 E CA -0.223 56.270 56.400 0.155 0.000 1.015 347 E CB -0.856 28.891 29.700 0.078 0.000 1.102 347 E HN 0.383 nan 8.360 nan 0.000 0.452 348 H N 3.421 122.619 119.070 0.214 0.000 2.353 348 H HA -0.214 4.342 4.556 0.000 0.000 0.298 348 H C 2.009 177.382 175.328 0.075 0.000 1.103 348 H CA 2.625 58.723 56.048 0.083 0.000 1.293 348 H CB -0.180 29.653 29.762 0.117 0.000 1.372 348 H HN 0.421 nan 8.280 nan 0.000 0.501 349 H N -0.570 118.408 119.070 -0.152 0.000 2.387 349 H HA -0.077 4.479 4.556 0.000 0.000 0.299 349 H C 2.421 177.696 175.328 -0.088 0.000 1.090 349 H CA 1.508 57.428 56.048 -0.214 0.000 1.332 349 H CB -0.846 28.854 29.762 -0.104 0.000 1.386 349 H HN 0.476 nan 8.280 nan 0.000 0.516 350 I N 1.316 121.560 120.570 -0.544 0.000 2.233 350 I HA -0.131 4.039 4.170 0.000 0.000 0.243 350 I C 3.075 179.125 176.117 -0.112 0.000 1.093 350 I CA 0.924 62.044 61.300 -0.301 0.000 1.380 350 I CB -0.466 37.343 38.000 -0.318 0.000 1.067 350 I HN 0.288 nan 8.210 nan 0.000 0.413 351 A N 0.874 123.663 122.820 -0.051 0.000 1.883 351 A HA -0.268 4.052 4.320 0.000 0.000 0.217 351 A C 2.380 180.064 177.584 0.166 0.000 1.186 351 A CA 1.837 53.934 52.037 0.099 0.000 0.624 351 A CB -0.588 18.547 19.000 0.226 0.000 0.822 351 A HN 0.299 nan 8.150 nan 0.000 0.444 352 K N -0.440 120.055 120.400 0.158 0.000 2.280 352 K HA -0.154 4.166 4.320 0.000 0.000 0.202 352 K C 2.091 178.711 176.600 0.034 0.000 1.047 352 K CA 1.559 57.928 56.287 0.137 0.000 0.942 352 K CB -0.067 32.416 32.500 -0.028 0.000 0.739 352 K HN 0.631 nan 8.250 nan 0.000 0.457 353 K N 0.622 121.018 120.400 -0.006 0.000 2.242 353 K HA -0.094 4.226 4.320 0.000 0.000 0.200 353 K C 1.638 178.223 176.600 -0.026 0.000 1.050 353 K CA 0.854 57.132 56.287 -0.016 0.000 0.981 353 K CB 0.249 32.738 32.500 -0.018 0.000 0.795 353 K HN 0.176 nan 8.250 nan 0.000 0.477 354 Q N -0.299 119.479 119.800 -0.036 0.000 2.280 354 Q HA 0.251 4.591 4.340 0.000 0.000 0.228 354 Q C 0.431 176.388 176.000 -0.071 0.000 0.857 354 Q CA -0.246 55.530 55.803 -0.045 0.000 0.939 354 Q CB 0.368 29.083 28.738 -0.038 0.000 1.114 354 Q HN 0.140 nan 8.270 nan 0.000 0.514 355 M N 0.747 120.283 119.600 -0.106 0.000 2.811 355 M HA 0.341 4.821 4.480 0.000 0.000 0.303 355 M C 0.329 176.471 176.300 -0.263 0.000 1.227 355 M CA -0.207 54.968 55.300 -0.208 0.000 0.874 355 M CB 2.094 34.502 32.600 -0.321 0.000 1.681 355 M HN 0.136 nan 8.290 nan 0.000 0.500 356 T N -3.293 111.065 114.554 -0.327 0.000 2.986 356 T HA 0.450 4.800 4.350 0.000 0.000 0.264 356 T C 0.355 174.812 174.700 -0.405 0.000 0.964 356 T CA 0.148 62.084 62.100 -0.274 0.000 0.895 356 T CB 0.337 69.111 68.868 -0.156 0.000 1.163 356 T HN 0.823 nan 8.240 nan 0.000 0.517 357 G N 0.078 108.507 108.800 -0.619 0.000 2.827 357 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 357 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 357 G C -1.340 172.940 174.900 -1.032 0.000 1.362 357 G CA -0.951 43.774 45.100 -0.625 0.000 0.809 357 G HN 0.118 nan 8.290 nan 0.000 0.522 358 F N 0.655 120.601 119.950 -0.007 0.000 2.777 358 F HA 0.527 5.054 4.527 0.000 0.000 0.361 358 F C 1.134 176.931 175.800 -0.005 0.000 1.254 358 F CA -0.059 57.851 58.000 -0.149 0.000 1.181 358 F CB 0.879 39.590 39.000 -0.482 0.000 1.082 358 F HN 1.139 nan 8.300 nan 0.000 0.510 359 G N 0.748 109.644 108.800 0.161 0.000 2.804 359 G HA2 0.005 3.965 3.960 0.000 0.000 0.230 359 G HA3 0.005 3.965 3.960 0.000 0.000 0.230 359 G C 0.814 175.978 174.900 0.440 0.000 1.386 359 G CA -0.251 44.981 45.100 0.221 0.000 0.875 359 G HN 0.783 nan 8.290 nan 0.000 0.557 360 G N -0.734 108.396 108.800 0.550 0.000 3.377 360 G HA2 0.701 4.661 3.960 0.000 0.000 0.257 360 G HA3 0.701 4.661 3.960 0.000 0.000 0.257 360 G C 0.493 175.815 174.900 0.703 0.000 1.038 360 G CA 1.243 46.711 45.100 0.613 0.000 0.809 360 G HN 1.893 nan 8.290 nan 0.000 0.526 361 A N 0.387 123.593 122.820 0.642 0.000 2.301 361 A HA 0.734 5.054 4.320 0.000 0.000 0.298 361 A C -0.841 177.036 177.584 0.489 0.000 1.185 361 A CA -0.316 51.997 52.037 0.459 0.000 0.830 361 A CB 1.476 20.667 19.000 0.318 0.000 1.112 361 A HN 0.333 nan 8.150 nan 0.000 0.508 362 V N 2.260 122.437 119.914 0.439 0.000 2.623 362 V HA 0.465 4.585 4.120 0.000 0.000 0.304 362 V C -0.046 176.302 176.094 0.423 0.000 1.054 362 V CA -0.453 62.147 62.300 0.501 0.000 0.882 362 V CB 2.060 34.244 31.823 0.602 0.000 1.002 362 V HN 0.913 nan 8.190 nan 0.000 0.424 363 S N 4.928 120.875 115.700 0.411 0.000 2.501 363 S HA 0.936 5.406 4.470 0.000 0.000 0.301 363 S C -0.850 174.105 174.600 0.591 0.000 1.096 363 S CA -0.482 57.890 58.200 0.286 0.000 1.063 363 S CB 1.270 64.535 63.200 0.109 0.000 1.042 363 S HN 0.727 nan 8.310 nan 0.000 0.494 364 F N -0.753 119.432 119.950 0.391 0.000 2.654 364 F HA 0.528 5.055 4.527 0.000 0.000 0.314 364 F C -0.889 175.096 175.800 0.308 0.000 1.116 364 F CA -1.060 57.175 58.000 0.392 0.000 1.017 364 F CB 0.818 39.965 39.000 0.246 0.000 1.285 364 F HN 0.386 nan 8.300 nan 0.000 0.448 365 E N 2.649 123.146 120.200 0.495 0.000 2.301 365 E HA 0.540 4.890 4.350 0.000 0.000 0.275 365 E C -0.882 175.906 176.600 0.313 0.000 1.030 365 E CA -1.098 55.495 56.400 0.321 0.000 0.852 365 E CB 2.645 32.527 29.700 0.304 0.000 1.060 365 E HN 0.475 nan 8.360 nan 0.000 0.401 366 V N 1.858 121.899 119.914 0.212 0.000 2.617 366 V HA 0.010 4.130 4.120 0.000 0.000 0.298 366 V C 0.110 176.261 176.094 0.094 0.000 1.048 366 V CA -0.599 61.782 62.300 0.136 0.000 0.964 366 V CB 1.599 33.466 31.823 0.073 0.000 1.004 366 V HN 0.668 nan 8.190 nan 0.000 0.466 367 D N 2.803 123.239 120.400 0.060 0.000 2.597 367 D HA 0.464 5.104 4.640 0.000 0.000 0.228 367 D C 0.359 176.689 176.300 0.050 0.000 1.120 367 D CA 1.046 55.079 54.000 0.055 0.000 1.083 367 D CB -0.388 40.438 40.800 0.043 0.000 1.116 367 D HN 0.809 nan 8.370 nan 0.000 0.487 368 G N 1.602 110.439 108.800 0.061 0.000 2.500 368 G HA2 0.306 4.266 3.960 0.000 0.000 0.299 368 G HA3 0.306 4.266 3.960 0.000 0.000 0.299 368 G C -1.368 173.574 174.900 0.069 0.000 1.242 368 G CA -0.404 44.733 45.100 0.061 0.000 0.859 368 G HN 0.333 nan 8.290 nan 0.000 0.481 369 D N -1.131 119.312 120.400 0.071 0.000 2.689 369 D HA 0.367 5.007 4.640 0.000 0.000 0.255 369 D C 1.448 177.799 176.300 0.085 0.000 1.113 369 D CA -0.750 53.296 54.000 0.076 0.000 1.115 369 D CB 0.788 41.629 40.800 0.069 0.000 1.334 369 D HN 0.345 nan 8.370 nan 0.000 0.621 370 L N -0.248 121.031 121.223 0.094 0.000 1.957 370 L HA -0.208 4.132 4.340 0.000 0.000 0.228 370 L C 2.269 179.185 176.870 0.076 0.000 1.086 370 L CA 1.690 56.590 54.840 0.100 0.000 0.796 370 L CB -0.918 41.225 42.059 0.140 0.000 0.900 370 L HN 0.446 nan 8.230 nan 0.000 0.439 371 L N -0.327 120.939 121.223 0.071 0.000 2.081 371 L HA -0.240 4.100 4.340 0.000 0.000 0.212 371 L C 2.574 179.482 176.870 0.063 0.000 1.080 371 L CA 2.079 56.952 54.840 0.056 0.000 0.754 371 L CB -1.654 40.437 42.059 0.054 0.000 0.893 371 L HN 0.417 nan 8.230 nan 0.000 0.433 372 T N -1.082 113.516 114.554 0.074 0.000 2.668 372 T HA -0.144 4.206 4.350 0.000 0.000 0.262 372 T C 1.854 176.627 174.700 0.121 0.000 1.045 372 T CA 1.862 64.013 62.100 0.086 0.000 1.152 372 T CB -0.210 68.704 68.868 0.076 0.000 0.864 372 T HN 0.317 nan 8.240 nan 0.000 0.419 373 T N 2.237 116.867 114.554 0.125 0.000 2.699 373 T HA -0.146 4.204 4.350 0.000 0.000 0.268 373 T C 2.310 177.126 174.700 0.194 0.000 1.036 373 T CA 1.336 63.545 62.100 0.181 0.000 1.147 373 T CB -0.666 68.287 68.868 0.141 0.000 0.862 373 T HN 0.432 nan 8.240 nan 0.000 0.446 374 A N 1.677 124.557 122.820 0.100 0.000 1.859 374 A HA -0.211 4.109 4.320 0.000 0.000 0.217 374 A C 2.204 179.823 177.584 0.057 0.000 1.198 374 A CA 2.275 54.337 52.037 0.042 0.000 0.629 374 A CB -0.755 18.245 19.000 -0.000 0.000 0.830 374 A HN 0.503 nan 8.150 nan 0.000 0.446 375 K N -1.584 118.865 120.400 0.081 0.000 2.144 375 K HA -0.245 4.075 4.320 0.000 0.000 0.209 375 K C 1.746 178.428 176.600 0.136 0.000 1.047 375 K CA 2.003 58.341 56.287 0.086 0.000 0.927 375 K CB -0.376 32.180 32.500 0.094 0.000 0.716 375 K HN 0.462 nan 8.250 nan 0.000 0.454 376 F N 1.483 121.455 119.950 0.036 0.000 1.997 376 F HA -0.243 4.284 4.527 0.000 0.000 0.296 376 F C 2.074 177.904 175.800 0.050 0.000 1.160 376 F CA 1.963 59.995 58.000 0.054 0.000 1.176 376 F CB -1.220 37.832 39.000 0.087 0.000 0.964 376 F HN -0.059 nan 8.300 nan 0.000 0.484 377 V N -0.202 119.460 119.914 -0.419 0.000 2.370 377 V HA -0.322 3.798 4.120 0.000 0.000 0.252 377 V C 2.002 177.919 176.094 -0.296 0.000 1.068 377 V CA 2.580 64.564 62.300 -0.525 0.000 1.061 377 V CB -1.264 30.393 31.823 -0.277 0.000 0.656 377 V HN 0.388 nan 8.190 nan 0.000 0.455 378 D N 1.107 121.415 120.400 -0.153 0.000 2.178 378 D HA -0.041 4.599 4.640 0.000 0.000 0.201 378 D C 2.245 178.491 176.300 -0.090 0.000 0.980 378 D CA 1.852 55.793 54.000 -0.098 0.000 0.842 378 D CB -0.396 40.376 40.800 -0.047 0.000 0.948 378 D HN 0.666 nan 8.370 nan 0.000 0.472 379 A N 0.282 123.052 122.820 -0.083 0.000 1.968 379 A HA 0.005 4.325 4.320 0.000 0.000 0.217 379 A C 1.157 178.698 177.584 -0.072 0.000 1.169 379 A CA 0.191 52.203 52.037 -0.041 0.000 0.638 379 A CB -0.540 18.482 19.000 0.037 0.000 0.812 379 A HN 0.194 nan 8.150 nan 0.000 0.446 380 L N 0.123 121.253 121.223 -0.155 0.000 2.543 380 L HA -0.036 4.304 4.340 0.000 0.000 0.285 380 L C 1.293 178.101 176.870 -0.104 0.000 1.236 380 L CA 0.064 54.827 54.840 -0.128 0.000 0.871 380 L CB 0.272 42.213 42.059 -0.198 0.000 1.121 380 L HN 0.297 nan 8.230 nan 0.000 0.501 381 K N 2.738 123.093 120.400 -0.075 0.000 2.399 381 K HA 0.223 4.543 4.320 0.000 0.000 0.196 381 K C 1.522 178.044 176.600 -0.131 0.000 1.117 381 K CA 0.436 56.669 56.287 -0.091 0.000 0.965 381 K CB 0.631 33.096 32.500 -0.058 0.000 0.983 381 K HN 0.530 nan 8.250 nan 0.000 0.531 382 I N 2.459 122.970 120.570 -0.098 0.000 2.368 382 I HA -0.018 4.152 4.170 0.000 0.000 0.238 382 I C -1.441 174.548 176.117 -0.215 0.000 1.076 382 I CA -0.245 60.983 61.300 -0.120 0.000 1.397 382 I CB -0.949 37.046 38.000 -0.007 0.000 1.141 382 I HN -0.024 nan 8.210 nan 0.000 0.430 383 P HA -0.061 nan 4.420 nan 0.000 0.269 383 P C -1.366 175.773 177.300 -0.268 0.000 1.215 383 P CA 0.540 63.508 63.100 -0.219 0.000 0.780 383 P CB 0.260 31.727 31.700 -0.389 0.000 0.898 384 Y N 0.394 120.598 120.300 -0.161 0.000 2.310 384 Y HA 0.314 4.864 4.550 0.000 0.000 0.326 384 Y C 1.118 176.914 175.900 -0.174 0.000 1.151 384 Y CA -0.393 57.625 58.100 -0.136 0.000 1.195 384 Y CB 0.744 39.141 38.460 -0.104 0.000 1.210 384 Y HN 0.150 nan 8.280 nan 0.000 0.483 385 I N 3.838 124.419 120.570 0.018 0.000 2.308 385 I HA 0.487 4.657 4.170 0.000 0.000 0.293 385 I C 0.069 176.160 176.117 -0.043 0.000 1.078 385 I CA 0.216 61.477 61.300 -0.064 0.000 1.292 385 I CB -0.374 37.578 38.000 -0.081 0.000 1.423 385 I HN 0.703 nan 8.210 nan 0.000 0.493 386 A N 7.815 130.598 122.820 -0.062 0.000 2.515 386 A HA 0.766 5.086 4.320 0.000 0.000 0.292 386 A C -2.884 174.666 177.584 -0.056 0.000 1.065 386 A CA -1.004 50.996 52.037 -0.061 0.000 0.641 386 A CB 1.057 20.012 19.000 -0.074 0.000 1.306 386 A HN 0.344 nan 8.150 nan 0.000 0.441 387 P HA 0.531 nan 4.420 nan 0.000 0.318 387 P C 0.410 177.683 177.300 -0.046 0.000 1.309 387 P CA 0.783 63.869 63.100 -0.023 0.000 0.736 387 P CB 0.353 32.039 31.700 -0.023 0.000 1.440 388 S N -2.390 113.272 115.700 -0.064 0.000 3.795 388 S HA -0.016 4.454 4.470 0.000 0.000 0.682 388 S C -0.824 173.732 174.600 -0.074 0.000 1.792 388 S CA 0.693 58.762 58.200 -0.218 0.000 1.892 388 S CB -1.387 61.657 63.200 -0.261 0.000 0.343 388 S HN 0.636 nan 8.310 nan 0.000 1.341 389 F N -2.456 117.333 119.950 -0.269 0.000 2.878 389 F HA 0.621 5.148 4.527 0.000 0.000 0.322 389 F C 0.745 176.250 175.800 -0.492 0.000 1.154 389 F CA 0.001 57.831 58.000 -0.283 0.000 0.896 389 F CB 0.704 39.579 39.000 -0.208 0.000 1.313 389 F HN 1.786 nan 8.300 nan 0.000 0.451 390 G N -0.447 108.222 108.800 -0.218 0.000 2.176 390 G HA2 0.239 4.199 3.960 0.000 0.000 0.232 390 G HA3 0.239 4.199 3.960 0.000 0.000 0.232 390 G C 0.253 175.048 174.900 -0.175 0.000 0.986 390 G CA -0.023 44.712 45.100 -0.609 0.000 0.643 390 G HN 1.779 nan 8.290 nan 0.000 0.522 391 G N -1.390 107.341 108.800 -0.116 0.000 2.477 391 G HA2 0.462 4.422 3.960 0.000 0.000 0.304 391 G HA3 0.462 4.422 3.960 0.000 0.000 0.304 391 G C 1.292 176.181 174.900 -0.018 0.000 1.175 391 G CA 0.355 45.404 45.100 -0.084 0.000 0.907 391 G HN 0.655 nan 8.290 nan 0.000 0.509 392 C N -0.282 118.964 119.300 -0.089 0.000 2.403 392 C HA -0.021 4.439 4.460 0.000 0.000 0.279 392 C C 1.283 176.302 174.990 0.049 0.000 1.269 392 C CA 0.498 59.494 59.018 -0.037 0.000 1.774 392 C CB -1.016 26.650 27.740 -0.123 0.000 1.993 392 C HN 0.663 nan 8.230 nan 0.000 0.496 393 E N 0.905 121.138 120.200 0.055 0.000 2.354 393 E HA 0.293 4.643 4.350 0.000 0.000 0.269 393 E C 0.020 176.697 176.600 0.128 0.000 1.036 393 E CA 0.206 56.683 56.400 0.128 0.000 0.876 393 E CB 0.510 30.325 29.700 0.192 0.000 1.009 393 E HN 0.148 nan 8.360 nan 0.000 0.416 394 S N 1.640 117.422 115.700 0.136 0.000 2.562 394 S HA 0.498 4.968 4.470 0.000 0.000 0.275 394 S C -0.174 174.412 174.600 -0.023 0.000 1.281 394 S CA -0.483 57.772 58.200 0.092 0.000 1.045 394 S CB 0.198 63.499 63.200 0.169 0.000 0.962 394 S HN 0.298 nan 8.310 nan 0.000 0.503 395 I N 2.751 123.222 120.570 -0.165 0.000 2.730 395 I HA 0.588 4.758 4.170 0.000 0.000 0.298 395 I C -0.839 174.971 176.117 -0.512 0.000 1.089 395 I CA -1.000 60.165 61.300 -0.224 0.000 1.041 395 I CB 2.143 40.090 38.000 -0.089 0.000 1.235 395 I HN 0.320 nan 8.210 nan 0.000 0.423 396 V N 0.743 120.385 119.914 -0.453 0.000 3.078 396 V HA 0.839 4.959 4.120 0.000 0.000 0.311 396 V C -1.416 174.523 176.094 -0.257 0.000 1.138 396 V CA -0.543 61.459 62.300 -0.497 0.000 1.007 396 V CB 2.218 33.689 31.823 -0.586 0.000 1.045 396 V HN 0.902 nan 8.190 nan 0.000 0.432 397 D N 1.037 121.317 120.400 -0.200 0.000 2.683 397 D HA 0.194 4.834 4.640 0.000 0.000 0.246 397 D C -1.403 174.839 176.300 -0.096 0.000 1.238 397 D CA -0.530 53.397 54.000 -0.122 0.000 0.759 397 D CB 2.332 43.087 40.800 -0.075 0.000 1.349 397 D HN 0.598 nan 8.370 nan 0.000 0.426 398 Q N 1.110 120.872 119.800 -0.064 0.000 2.636 398 Q HA 0.299 4.639 4.340 0.000 0.000 0.233 398 Q C -1.777 174.234 176.000 0.017 0.000 1.143 398 Q CA -1.991 53.792 55.803 -0.034 0.000 0.969 398 Q CB 1.381 30.099 28.738 -0.033 0.000 1.185 398 Q HN 0.177 nan 8.270 nan 0.000 0.546 399 P HA -0.369 nan 4.420 nan 0.000 0.226 399 P C 0.892 178.332 177.300 0.233 0.000 1.154 399 P CA 2.189 65.362 63.100 0.123 0.000 0.918 399 P CB 0.220 31.942 31.700 0.038 0.000 0.790 400 A N -1.268 121.643 122.820 0.152 0.000 1.884 400 A HA -0.247 4.073 4.320 0.000 0.000 0.219 400 A C 2.230 180.039 177.584 0.376 0.000 1.197 400 A CA 2.484 54.659 52.037 0.231 0.000 0.637 400 A CB -1.590 17.523 19.000 0.189 0.000 0.827 400 A HN 0.225 nan 8.150 nan 0.000 0.450 401 I N -2.551 118.147 120.570 0.214 0.000 2.429 401 I HA -0.084 4.086 4.170 0.000 0.000 0.247 401 I C 2.463 178.630 176.117 0.084 0.000 1.099 401 I CA 0.980 62.329 61.300 0.082 0.000 1.422 401 I CB -0.324 37.499 38.000 -0.295 0.000 1.112 401 I HN 0.223 nan 8.210 nan 0.000 0.430 402 M N 0.919 120.548 119.600 0.049 0.000 2.144 402 M HA -0.168 4.312 4.480 0.000 0.000 0.260 402 M C 1.223 177.568 176.300 0.075 0.000 1.067 402 M CA 1.692 57.015 55.300 0.039 0.000 1.095 402 M CB -0.632 31.984 32.600 0.026 0.000 1.365 402 M HN 0.232 nan 8.290 nan 0.000 0.406 403 S N -2.808 112.973 115.700 0.136 0.000 3.078 403 S HA 0.267 4.737 4.470 0.000 0.000 0.248 403 S C -0.195 174.297 174.600 -0.180 0.000 0.857 403 S CA -0.554 57.645 58.200 -0.002 0.000 1.139 403 S CB -0.239 62.937 63.200 -0.039 0.000 1.186 403 S HN 0.461 nan 8.310 nan 0.000 0.567 404 Y N -1.351 119.036 120.300 0.145 0.000 2.861 404 Y HA 0.280 4.830 4.550 0.000 0.000 0.284 404 Y C 0.997 177.011 175.900 0.190 0.000 1.006 404 Y CA -1.036 57.146 58.100 0.136 0.000 1.245 404 Y CB 0.086 38.616 38.460 0.117 0.000 1.415 404 Y HN 0.512 nan 8.280 nan 0.000 0.586 405 W N 3.086 124.461 121.300 0.125 0.000 2.468 405 W HA -0.169 4.491 4.660 0.000 0.000 0.262 405 W C 1.235 177.791 176.519 0.060 0.000 1.241 405 W CA 2.037 59.431 57.345 0.081 0.000 1.232 405 W CB 0.233 29.723 29.460 0.050 0.000 1.124 405 W HN 0.347 nan 8.180 nan 0.000 0.597 406 D N 0.314 120.778 120.400 0.106 0.000 2.371 406 D HA -0.085 4.555 4.640 0.000 0.000 0.221 406 D C 0.695 176.968 176.300 -0.046 0.000 0.986 406 D CA 0.645 54.647 54.000 0.003 0.000 0.899 406 D CB -0.431 40.383 40.800 0.024 0.000 0.902 406 D HN 0.160 nan 8.370 nan 0.000 0.530 407 L N 0.663 121.868 121.223 -0.031 0.000 2.313 407 L HA 0.281 4.621 4.340 0.000 0.000 0.268 407 L C 0.658 177.454 176.870 -0.124 0.000 1.010 407 L CA -1.138 53.685 54.840 -0.028 0.000 0.814 407 L CB 1.859 43.972 42.059 0.089 0.000 1.304 407 L HN -0.081 nan 8.230 nan 0.000 0.441 408 S N -0.647 114.997 115.700 -0.094 0.000 2.592 408 S HA 0.058 4.528 4.470 0.000 0.000 0.271 408 S C 0.599 175.143 174.600 -0.093 0.000 1.326 408 S CA -0.471 57.656 58.200 -0.121 0.000 1.024 408 S CB 1.466 64.617 63.200 -0.082 0.000 0.921 408 S HN 0.701 nan 8.310 nan 0.000 0.527 409 Q N 2.097 121.835 119.800 -0.103 0.000 2.173 409 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 409 Q C 1.791 177.771 176.000 -0.033 0.000 0.989 409 Q CA 2.565 58.335 55.803 -0.055 0.000 0.872 409 Q CB -0.623 28.091 28.738 -0.040 0.000 0.909 409 Q HN 0.887 nan 8.270 nan 0.000 0.420 410 S N 0.144 115.820 115.700 -0.039 0.000 2.348 410 S HA -0.095 4.375 4.470 0.000 0.000 0.219 410 S C 1.512 176.087 174.600 -0.042 0.000 1.033 410 S CA 0.915 59.093 58.200 -0.037 0.000 0.974 410 S CB -0.504 62.675 63.200 -0.036 0.000 0.868 410 S HN 0.389 nan 8.310 nan 0.000 0.459 411 D N 1.334 121.713 120.400 -0.035 0.000 2.221 411 D HA -0.014 4.626 4.640 0.000 0.000 0.204 411 D C 2.120 178.418 176.300 -0.004 0.000 0.982 411 D CA 0.672 54.658 54.000 -0.023 0.000 0.857 411 D CB -0.193 40.607 40.800 -0.000 0.000 0.934 411 D HN 0.357 nan 8.370 nan 0.000 0.475 412 R N 0.317 120.816 120.500 -0.002 0.000 2.057 412 R HA 0.021 4.361 4.340 0.000 0.000 0.229 412 R C 2.193 178.467 176.300 -0.044 0.000 1.136 412 R CA 1.088 57.185 56.100 -0.006 0.000 0.952 412 R CB -0.259 30.043 30.300 0.003 0.000 0.848 412 R HN 0.056 nan 8.270 nan 0.000 0.430 413 A N 1.208 124.006 122.820 -0.037 0.000 2.125 413 A HA -0.165 4.155 4.320 0.000 0.000 0.219 413 A C 1.870 179.409 177.584 -0.074 0.000 1.156 413 A CA 1.138 53.154 52.037 -0.035 0.000 0.671 413 A CB -0.305 18.679 19.000 -0.026 0.000 0.794 413 A HN 0.205 nan 8.150 nan 0.000 0.459 414 K N -2.006 118.315 120.400 -0.130 0.000 2.360 414 K HA -0.143 4.177 4.320 0.000 0.000 0.201 414 K C -0.475 175.830 176.600 -0.493 0.000 1.046 414 K CA 1.007 57.114 56.287 -0.300 0.000 0.940 414 K CB -0.139 32.152 32.500 -0.348 0.000 0.748 414 K HN 0.571 nan 8.250 nan 0.000 0.465 415 Y N -0.675 119.618 120.300 -0.012 0.000 2.555 415 Y HA 0.225 4.775 4.550 0.000 0.000 0.317 415 Y C 0.847 176.773 175.900 0.044 0.000 0.928 415 Y CA -0.444 57.662 58.100 0.010 0.000 1.116 415 Y CB 0.877 39.337 38.460 -0.000 0.000 1.169 415 Y HN 0.147 nan 8.280 nan 0.000 0.627 416 G N 0.345 109.240 108.800 0.159 0.000 2.413 416 G HA2 -0.360 3.600 3.960 0.000 0.000 0.259 416 G HA3 -0.360 3.600 3.960 0.000 0.000 0.259 416 G C 0.431 175.463 174.900 0.220 0.000 1.003 416 G CA 0.497 45.700 45.100 0.172 0.000 0.629 416 G HN 0.288 nan 8.290 nan 0.000 0.548 417 I N 2.127 122.741 120.570 0.074 0.000 2.907 417 I HA 0.087 4.258 4.170 0.000 0.000 0.285 417 I C 0.998 177.111 176.117 -0.007 0.000 1.189 417 I CA 0.767 62.018 61.300 -0.081 0.000 1.376 417 I CB -0.628 37.118 38.000 -0.422 0.000 1.420 417 I HN 0.162 nan 8.210 nan 0.000 0.544 418 M N 5.070 124.699 119.600 0.049 0.000 2.573 418 M HA 0.239 4.719 4.480 0.000 0.000 0.309 418 M C 0.923 177.266 176.300 0.071 0.000 1.202 418 M CA -0.538 54.801 55.300 0.065 0.000 0.975 418 M CB 1.199 33.853 32.600 0.090 0.000 1.600 418 M HN 0.307 nan 8.290 nan 0.000 0.479 419 D N 0.536 120.988 120.400 0.088 0.000 2.348 419 D HA -0.053 4.587 4.640 0.000 0.000 0.216 419 D C 1.204 177.560 176.300 0.093 0.000 0.970 419 D CA 1.007 55.071 54.000 0.107 0.000 0.889 419 D CB -0.089 40.784 40.800 0.122 0.000 0.912 419 D HN 0.611 nan 8.370 nan 0.000 0.524 420 N N 0.120 118.875 118.700 0.092 0.000 2.305 420 N HA -0.010 4.730 4.740 0.000 0.000 0.179 420 N C 0.446 176.004 175.510 0.080 0.000 1.019 420 N CA -0.298 52.811 53.050 0.099 0.000 0.869 420 N CB -0.029 38.529 38.487 0.117 0.000 1.000 420 N HN -0.005 nan 8.380 nan 0.000 0.431 421 L N 2.284 123.551 121.223 0.074 0.000 2.747 421 L HA -0.034 4.306 4.340 0.000 0.000 0.286 421 L C -0.762 176.062 176.870 -0.077 0.000 1.216 421 L CA 0.554 55.407 54.840 0.022 0.000 0.930 421 L CB -0.060 42.007 42.059 0.013 0.000 1.216 421 L HN -0.086 nan 8.230 nan 0.000 0.486 422 V N 6.913 126.683 119.914 -0.239 0.000 2.638 422 V HA 0.523 4.643 4.120 0.000 0.000 0.306 422 V C 0.005 175.841 176.094 -0.430 0.000 1.052 422 V CA -0.822 61.262 62.300 -0.360 0.000 0.885 422 V CB 1.915 33.436 31.823 -0.504 0.000 0.999 422 V HN 0.747 nan 8.190 nan 0.000 0.424 423 R N 3.569 123.928 120.500 -0.234 0.000 2.246 423 R HA 0.433 4.773 4.340 0.000 0.000 0.332 423 R C -1.827 174.416 176.300 -0.094 0.000 0.974 423 R CA -0.448 55.570 56.100 -0.137 0.000 0.837 423 R CB 1.085 31.320 30.300 -0.107 0.000 1.145 423 R HN 0.564 nan 8.270 nan 0.000 0.467 424 F N 2.222 122.091 119.950 -0.134 0.000 2.411 424 F HA 0.228 4.755 4.527 0.000 0.000 0.352 424 F C 0.061 175.684 175.800 -0.296 0.000 1.123 424 F CA -0.312 57.545 58.000 -0.238 0.000 1.044 424 F CB 1.745 40.581 39.000 -0.273 0.000 1.135 424 F HN 0.288 nan 8.300 nan 0.000 0.461 425 S N 7.050 122.683 115.700 -0.112 0.000 2.466 425 S HA 0.420 4.890 4.470 0.000 0.000 0.313 425 S C -0.613 174.085 174.600 0.163 0.000 1.078 425 S CA -0.509 57.750 58.200 0.098 0.000 1.115 425 S CB -0.589 62.690 63.200 0.132 0.000 1.006 425 S HN 0.378 nan 8.310 nan 0.000 0.487 426 F N 3.704 123.966 119.950 0.519 0.000 2.543 426 F HA 0.340 4.867 4.527 0.000 0.000 0.375 426 F C 1.626 177.619 175.800 0.321 0.000 1.075 426 F CA 0.484 58.757 58.000 0.454 0.000 1.225 426 F CB 0.262 39.452 39.000 0.317 0.000 1.099 426 F HN 0.675 nan 8.300 nan 0.000 0.561 427 G N 1.807 110.860 108.800 0.422 0.000 2.711 427 G HA2 0.197 4.157 3.960 0.000 0.000 0.186 427 G HA3 0.197 4.157 3.960 0.000 0.000 0.186 427 G C 0.545 175.599 174.900 0.256 0.000 1.635 427 G CA -0.187 45.077 45.100 0.273 0.000 1.065 427 G HN 0.466 nan 8.290 nan 0.000 0.545 428 V N 0.094 120.112 119.914 0.175 0.000 3.432 428 V HA 0.187 4.307 4.120 0.000 0.000 0.298 428 V C 0.446 176.613 176.094 0.122 0.000 1.464 428 V CA 0.150 62.532 62.300 0.136 0.000 1.046 428 V CB 0.074 31.944 31.823 0.079 0.000 0.887 428 V HN 0.564 nan 8.190 nan 0.000 0.441 429 E N 0.947 121.226 120.200 0.132 0.000 2.461 429 E HA -0.019 4.331 4.350 0.000 0.000 0.263 429 E C -0.038 176.629 176.600 0.112 0.000 1.143 429 E CA 0.322 56.786 56.400 0.107 0.000 0.994 429 E CB 0.210 29.974 29.700 0.107 0.000 0.973 429 E HN 0.315 nan 8.360 nan 0.000 0.457 430 D N -0.096 120.356 120.400 0.087 0.000 2.455 430 D HA -0.040 4.600 4.640 0.000 0.000 0.241 430 D C 0.214 176.581 176.300 0.112 0.000 1.138 430 D CA 0.091 54.150 54.000 0.098 0.000 0.877 430 D CB 0.345 41.187 40.800 0.070 0.000 1.187 430 D HN 0.362 nan 8.370 nan 0.000 0.451 431 F N 3.201 123.149 119.950 -0.003 0.000 2.027 431 F HA -0.300 4.227 4.527 0.000 0.000 0.297 431 F C 1.844 177.628 175.800 -0.026 0.000 1.129 431 F CA 1.866 59.846 58.000 -0.034 0.000 1.195 431 F CB -0.218 38.745 39.000 -0.061 0.000 0.960 431 F HN 0.468 nan 8.300 nan 0.000 0.485 432 D N 0.308 120.693 120.400 -0.025 0.000 2.133 432 D HA -0.240 4.400 4.640 0.000 0.000 0.192 432 D C 1.976 178.180 176.300 -0.161 0.000 1.001 432 D CA 1.843 55.769 54.000 -0.123 0.000 0.844 432 D CB -0.725 40.089 40.800 0.023 0.000 0.944 432 D HN 0.394 nan 8.370 nan 0.000 0.447 433 D N 0.271 120.624 120.400 -0.077 0.000 2.116 433 D HA -0.114 4.526 4.640 0.000 0.000 0.193 433 D C 2.452 178.706 176.300 -0.077 0.000 0.998 433 D CA 0.469 54.439 54.000 -0.051 0.000 0.836 433 D CB -0.294 40.503 40.800 -0.005 0.000 0.951 433 D HN 0.226 nan 8.370 nan 0.000 0.449 434 L N 0.656 121.812 121.223 -0.111 0.000 1.976 434 L HA -0.179 4.161 4.340 0.000 0.000 0.209 434 L C 2.587 179.343 176.870 -0.190 0.000 1.071 434 L CA 1.304 56.093 54.840 -0.086 0.000 0.746 434 L CB -0.449 41.581 42.059 -0.049 0.000 0.890 434 L HN -0.009 nan 8.230 nan 0.000 0.432 435 K N 0.345 120.474 120.400 -0.451 0.000 2.015 435 K HA -0.297 4.023 4.320 0.000 0.000 0.216 435 K C 2.099 178.575 176.600 -0.207 0.000 1.052 435 K CA 1.934 57.954 56.287 -0.444 0.000 0.937 435 K CB -0.307 31.770 32.500 -0.704 0.000 0.719 435 K HN 0.276 nan 8.250 nan 0.000 0.446 436 A N 1.435 124.154 122.820 -0.168 0.000 1.884 436 A HA -0.304 4.016 4.320 0.000 0.000 0.219 436 A C 1.953 179.515 177.584 -0.036 0.000 1.197 436 A CA 2.436 54.427 52.037 -0.078 0.000 0.637 436 A CB -1.162 17.803 19.000 -0.059 0.000 0.827 436 A HN 0.684 nan 8.150 nan 0.000 0.450 437 D N -0.211 120.171 120.400 -0.031 0.000 2.095 437 D HA -0.165 4.475 4.640 0.000 0.000 0.192 437 D C 1.841 178.173 176.300 0.052 0.000 0.990 437 D CA 1.789 55.798 54.000 0.014 0.000 0.836 437 D CB -0.365 40.454 40.800 0.032 0.000 0.979 437 D HN 0.455 nan 8.370 nan 0.000 0.447 438 I N 0.260 120.864 120.570 0.057 0.000 2.074 438 I HA -0.361 3.809 4.170 0.000 0.000 0.238 438 I C 2.684 178.870 176.117 0.114 0.000 1.037 438 I CA 1.105 62.480 61.300 0.126 0.000 1.301 438 I CB -0.626 37.376 38.000 0.005 0.000 1.016 438 I HN 0.166 nan 8.210 nan 0.000 0.400 439 L N 0.166 121.399 121.223 0.017 0.000 1.978 439 L HA -0.310 4.030 4.340 0.000 0.000 0.218 439 L C 2.832 179.745 176.870 0.072 0.000 1.075 439 L CA 1.903 56.761 54.840 0.029 0.000 0.767 439 L CB -0.970 41.100 42.059 0.018 0.000 0.890 439 L HN 0.467 nan 8.230 nan 0.000 0.434 440 Q N 0.410 120.246 119.800 0.059 0.000 2.173 440 Q HA -0.285 4.055 4.340 0.000 0.000 0.208 440 Q C 2.047 178.108 176.000 0.101 0.000 0.989 440 Q CA 2.331 58.172 55.803 0.064 0.000 0.872 440 Q CB -0.118 28.645 28.738 0.040 0.000 0.909 440 Q HN 0.542 nan 8.270 nan 0.000 0.420 441 A N 1.060 123.971 122.820 0.152 0.000 1.828 441 A HA -0.153 4.167 4.320 0.000 0.000 0.215 441 A C 2.352 180.117 177.584 0.303 0.000 1.203 441 A CA 1.600 53.785 52.037 0.246 0.000 0.614 441 A CB -1.012 18.184 19.000 0.327 0.000 0.844 441 A HN 0.405 nan 8.150 nan 0.000 0.445 442 L N -0.203 121.179 121.223 0.265 0.000 2.051 442 L HA -0.253 4.087 4.340 0.000 0.000 0.214 442 L C 1.821 178.729 176.870 0.063 0.000 1.076 442 L CA 1.672 56.501 54.840 -0.018 0.000 0.758 442 L CB -0.896 40.926 42.059 -0.395 0.000 0.890 442 L HN 0.264 nan 8.230 nan 0.000 0.433 443 D N -0.519 119.945 120.400 0.106 0.000 2.411 443 D HA -0.111 4.529 4.640 0.000 0.000 0.226 443 D C 1.424 177.774 176.300 0.084 0.000 0.988 443 D CA 0.744 54.807 54.000 0.105 0.000 0.938 443 D CB -0.030 40.824 40.800 0.089 0.000 0.883 443 D HN 0.170 nan 8.370 nan 0.000 0.525 444 S N -0.499 115.259 115.700 0.097 0.000 2.573 444 S HA 0.301 4.771 4.470 0.000 0.000 0.244 444 S C 0.518 175.170 174.600 0.085 0.000 0.984 444 S CA -0.278 57.974 58.200 0.088 0.000 1.001 444 S CB 0.477 63.736 63.200 0.098 0.000 0.788 444 S HN 0.130 nan 8.310 nan 0.000 0.456 445 I N 0.000 120.615 120.570 0.075 0.000 2.984 445 I HA 0.000 4.170 4.170 0.000 0.000 0.288 445 I CA 0.000 61.338 61.300 0.063 0.000 1.566 445 I CB 0.000 38.036 38.000 0.060 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494