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 2z86_1_A DATA FIRST_RESID 61 DATA SEQUENCE IDIDAATKIM CSNAKAISLN EVEKNEIISK YREITAKKSE RAELKEVEPI DATA SEQUENCE PLDWPSDLTL PPLPESTNDY VWAGKRKELX XXXXXXLIID GLSIVIPTYN DATA SEQUENCE RAKILAITLA CLCNQKTIYD YEVIVADDGS KENIEEIVRE FESLLNIKYV DATA SEQUENCE RQKDYGYQLC AVRNLGLRAA KYNYVAILDC DMAPNPLWVQ SYMELLAVDD DATA SEQUENCE NVALIGPRKY IDTSKHTYLD FLSQKSLINE IPEXXXXXXX XXXXXXXXSV DATA SEQUENCE DWRIEHFKNT DNLRLCNTPF RFFSGGNVAF AKKWLFRAGW FDEEFTHWGG DATA SEQUENCE EDNEFGYRLY REGCYFRSVE GAMAYHQEPP XXXXXXXXXX XXXXXXQLLQ DATA SEQUENCE QKVPYFYRKK EKIESATLKR VPLVSIYIPA YNCSKYIVRC VESALNQTIT DATA SEQUENCE DLEVCICDDG STDDTLRILQ EHYANHPRVR FISQKNKGIG SASNTAVRLC DATA SEQUENCE RGFYIGQLDS DDFLEPDAVE LCLDEFRKDL SLACVYTTNR NIDREGNLIS DATA SEQUENCE NGYNWPIYSR EKLTSAMICH HFRMFTARAW NLTEGFNESI SNAVDYDMYL DATA SEQUENCE KLSEVGPFKH INKICYNRVL HXXXXSIKKL DIQKENHFKV VNESLSRLGI DATA SEQUENCE KKYKYSPLTN LNECRKYTWE KI 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 61 I HA 0.000 nan 4.170 nan 0.000 0.288 61 I C 0.000 176.018 176.117 -0.165 0.000 1.063 61 I CA 0.000 61.180 61.300 -0.199 0.000 1.566 61 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 62 D N 2.569 122.905 120.400 -0.106 0.000 2.377 62 D HA 0.516 5.157 4.640 0.002 0.000 0.245 62 D C 0.354 176.629 176.300 -0.042 0.000 1.196 62 D CA 0.078 54.040 54.000 -0.064 0.000 0.962 62 D CB 1.091 41.871 40.800 -0.033 0.000 1.127 62 D HN 0.473 nan 8.370 nan 0.000 0.471 63 I N -1.742 118.822 120.570 -0.010 0.000 2.947 63 I HA 0.406 4.577 4.170 0.002 0.000 0.314 63 I C 0.208 176.376 176.117 0.084 0.000 1.028 63 I CA -1.055 60.279 61.300 0.057 0.000 1.077 63 I CB 1.237 39.215 38.000 -0.036 0.000 1.274 63 I HN 0.257 nan 8.210 nan 0.000 0.485 64 D N 2.646 123.144 120.400 0.164 0.000 2.419 64 D HA -0.009 4.632 4.640 0.002 0.000 0.236 64 D C 1.013 177.367 176.300 0.089 0.000 1.165 64 D CA 0.089 54.175 54.000 0.143 0.000 0.882 64 D CB 1.450 42.360 40.800 0.184 0.000 1.201 64 D HN 0.783 nan 8.370 nan 0.000 0.443 65 A N 2.451 125.335 122.820 0.107 0.000 1.865 65 A HA -0.081 4.240 4.320 0.002 0.000 0.217 65 A C 2.292 179.848 177.584 -0.047 0.000 1.191 65 A CA 2.781 54.864 52.037 0.077 0.000 0.623 65 A CB -1.143 17.972 19.000 0.192 0.000 0.826 65 A HN 0.791 nan 8.150 nan 0.000 0.444 66 A N -1.273 121.457 122.820 -0.151 0.000 1.842 66 A HA -0.238 4.083 4.320 0.002 0.000 0.217 66 A C 2.424 179.895 177.584 -0.189 0.000 1.206 66 A CA 2.989 54.773 52.037 -0.420 0.000 0.630 66 A CB -1.668 17.067 19.000 -0.442 0.000 0.839 66 A HN 0.577 nan 8.150 nan 0.000 0.447 67 T N -1.132 113.382 114.554 -0.066 0.000 2.721 67 T HA -0.244 4.107 4.350 0.002 0.000 0.268 67 T C 1.960 176.621 174.700 -0.064 0.000 1.038 67 T CA 2.328 64.410 62.100 -0.031 0.000 1.145 67 T CB -0.335 68.558 68.868 0.042 0.000 0.858 67 T HN 0.546 nan 8.240 nan 0.000 0.459 68 K N -0.222 120.141 120.400 -0.062 0.000 2.057 68 K HA 0.018 4.339 4.320 0.002 0.000 0.206 68 K C 2.293 178.856 176.600 -0.061 0.000 1.050 68 K CA 1.365 57.617 56.287 -0.058 0.000 0.935 68 K CB -0.230 32.247 32.500 -0.038 0.000 0.715 68 K HN 0.434 nan 8.250 nan 0.000 0.439 69 I N 0.931 121.452 120.570 -0.082 0.000 2.127 69 I HA -0.347 3.824 4.170 0.002 0.000 0.241 69 I C 2.477 178.549 176.117 -0.075 0.000 1.075 69 I CA 1.448 62.698 61.300 -0.083 0.000 1.334 69 I CB -0.270 37.653 38.000 -0.128 0.000 1.040 69 I HN 0.250 nan 8.210 nan 0.000 0.405 70 M N -0.253 119.293 119.600 -0.089 0.000 2.106 70 M HA -0.283 4.198 4.480 0.002 0.000 0.259 70 M C 2.594 178.865 176.300 -0.048 0.000 1.068 70 M CA 1.717 56.977 55.300 -0.067 0.000 1.100 70 M CB -0.826 31.736 32.600 -0.064 0.000 1.351 70 M HN 0.429 nan 8.290 nan 0.000 0.404 71 C N -0.679 118.592 119.300 -0.048 0.000 2.429 71 C HA -0.121 4.340 4.460 0.002 0.000 0.277 71 C C 3.251 178.221 174.990 -0.034 0.000 1.262 71 C CA 1.422 60.416 59.018 -0.039 0.000 1.733 71 C CB -0.871 26.841 27.740 -0.046 0.000 2.010 71 C HN 0.619 nan 8.230 nan 0.000 0.483 72 S N 0.986 116.664 115.700 -0.036 0.000 2.356 72 S HA -0.165 4.306 4.470 0.002 0.000 0.223 72 S C 1.812 176.397 174.600 -0.026 0.000 1.032 72 S CA 1.613 59.796 58.200 -0.029 0.000 1.005 72 S CB -0.459 62.724 63.200 -0.028 0.000 0.867 72 S HN 0.614 nan 8.310 nan 0.000 0.449 73 N N 1.851 120.533 118.700 -0.030 0.000 2.061 73 N HA -0.112 4.629 4.740 0.002 0.000 0.193 73 N C 1.664 177.160 175.510 -0.023 0.000 1.030 73 N CA 1.493 54.527 53.050 -0.026 0.000 0.856 73 N CB -0.721 37.747 38.487 -0.031 0.000 1.023 73 N HN 0.519 nan 8.380 nan 0.000 0.424 74 A N 0.582 123.388 122.820 -0.024 0.000 2.255 74 A HA 0.017 4.339 4.320 0.002 0.000 0.206 74 A C 0.458 178.031 177.584 -0.017 0.000 1.193 74 A CA 0.117 52.141 52.037 -0.021 0.000 0.794 74 A CB -0.409 18.578 19.000 -0.022 0.000 0.794 74 A HN 0.311 nan 8.150 nan 0.000 0.481 75 K N -2.191 118.198 120.400 -0.018 0.000 3.419 75 K HA -0.240 4.081 4.320 0.002 0.000 0.272 75 K C 0.525 177.116 176.600 -0.014 0.000 0.973 75 K CA 0.360 56.638 56.287 -0.015 0.000 0.749 75 K CB -1.401 31.092 32.500 -0.012 0.000 1.403 75 K HN 0.710 nan 8.250 nan 0.000 0.456 76 A N 0.735 123.545 122.820 -0.017 0.000 2.508 76 A HA 0.368 4.690 4.320 0.002 0.000 0.250 76 A C 0.329 177.902 177.584 -0.018 0.000 1.208 76 A CA 0.048 52.076 52.037 -0.016 0.000 0.960 76 A CB 0.286 19.276 19.000 -0.017 0.000 1.099 76 A HN 0.472 nan 8.150 nan 0.000 0.542 77 I N -3.952 116.606 120.570 -0.020 0.000 2.722 77 I HA 0.554 4.725 4.170 0.002 0.000 0.292 77 I C -0.732 175.374 176.117 -0.018 0.000 1.267 77 I CA -0.668 60.620 61.300 -0.021 0.000 1.036 77 I CB 1.846 39.830 38.000 -0.027 0.000 1.281 77 I HN -0.138 nan 8.210 nan 0.000 0.423 78 S N 6.323 122.013 115.700 -0.016 0.000 2.523 78 S HA 0.743 5.215 4.470 0.002 0.000 0.275 78 S C -0.664 173.928 174.600 -0.014 0.000 1.281 78 S CA -0.278 57.914 58.200 -0.013 0.000 1.050 78 S CB 0.305 63.498 63.200 -0.011 0.000 0.937 78 S HN 0.569 nan 8.310 nan 0.000 0.492 79 L N 4.649 125.865 121.223 -0.012 0.000 2.580 79 L HA 0.325 4.667 4.340 0.002 0.000 0.266 79 L C -0.733 176.132 176.870 -0.009 0.000 0.955 79 L CA -1.002 53.831 54.840 -0.011 0.000 0.886 79 L CB 1.893 43.944 42.059 -0.013 0.000 1.263 79 L HN 0.760 nan 8.230 nan 0.000 0.406 80 N N 1.261 119.957 118.700 -0.007 0.000 2.482 80 N HA 0.001 4.742 4.740 0.002 0.000 0.260 80 N C 0.932 176.439 175.510 -0.004 0.000 1.236 80 N CA -0.486 52.561 53.050 -0.006 0.000 0.938 80 N CB 0.489 38.973 38.487 -0.005 0.000 1.128 80 N HN 0.681 nan 8.380 nan 0.000 0.448 81 E N -0.429 119.769 120.200 -0.004 0.000 2.339 81 E HA -0.232 4.119 4.350 0.002 0.000 0.201 81 E C 0.623 177.223 176.600 -0.000 0.000 1.015 81 E CA 1.185 57.584 56.400 -0.002 0.000 0.841 81 E CB -0.370 29.328 29.700 -0.002 0.000 0.754 81 E HN 0.448 nan 8.360 nan 0.000 0.508 82 V N 0.827 120.741 119.914 -0.001 0.000 2.500 82 V HA -0.151 3.971 4.120 0.002 0.000 0.243 82 V C 2.341 178.437 176.094 0.002 0.000 1.039 82 V CA 1.768 64.068 62.300 0.001 0.000 1.053 82 V CB -0.230 31.593 31.823 -0.000 0.000 0.695 82 V HN 0.206 nan 8.190 nan 0.000 0.463 83 E N 1.320 121.520 120.200 0.000 0.000 2.076 83 E HA -0.195 4.156 4.350 0.002 0.000 0.190 83 E C 2.030 178.631 176.600 0.002 0.000 0.979 83 E CA 1.449 57.850 56.400 0.001 0.000 0.807 83 E CB -0.295 29.404 29.700 -0.003 0.000 0.761 83 E HN 0.414 nan 8.360 nan 0.000 0.454 84 K N 1.300 121.700 120.400 -0.000 0.000 2.034 84 K HA -0.229 4.093 4.320 0.002 0.000 0.214 84 K C 1.476 178.081 176.600 0.007 0.000 1.051 84 K CA 2.356 58.643 56.287 -0.001 0.000 0.931 84 K CB -0.674 31.824 32.500 -0.004 0.000 0.715 84 K HN 0.495 nan 8.250 nan 0.000 0.446 85 N N -1.184 117.522 118.700 0.009 0.000 2.398 85 N HA -0.076 4.665 4.740 0.002 0.000 0.188 85 N C 1.443 176.966 175.510 0.021 0.000 1.122 85 N CA 0.238 53.298 53.050 0.017 0.000 0.866 85 N CB 0.176 38.671 38.487 0.013 0.000 0.970 85 N HN 0.394 nan 8.380 nan 0.000 0.462 86 E N 1.006 121.216 120.200 0.017 0.000 2.276 86 E HA 0.106 4.458 4.350 0.002 0.000 0.193 86 E C 1.700 178.317 176.600 0.028 0.000 0.983 86 E CA 0.081 56.492 56.400 0.018 0.000 0.861 86 E CB 0.221 29.928 29.700 0.011 0.000 0.817 86 E HN 0.366 nan 8.360 nan 0.000 0.485 87 I N 0.637 121.225 120.570 0.030 0.000 2.584 87 I HA -0.144 4.027 4.170 0.002 0.000 0.255 87 I C 2.029 178.193 176.117 0.078 0.000 1.145 87 I CA 0.470 61.796 61.300 0.043 0.000 1.462 87 I CB 0.108 38.122 38.000 0.023 0.000 1.102 87 I HN 0.169 nan 8.210 nan 0.000 0.433 88 I N -0.411 120.199 120.570 0.068 0.000 2.252 88 I HA -0.295 3.877 4.170 0.002 0.000 0.245 88 I C 2.706 178.897 176.117 0.123 0.000 1.102 88 I CA 1.175 62.538 61.300 0.106 0.000 1.385 88 I CB -0.332 37.708 38.000 0.067 0.000 1.064 88 I HN 0.149 nan 8.210 nan 0.000 0.414 89 S N 0.804 116.546 115.700 0.070 0.000 2.370 89 S HA -0.263 4.208 4.470 0.002 0.000 0.226 89 S C 2.066 176.692 174.600 0.044 0.000 1.033 89 S CA 1.950 60.178 58.200 0.046 0.000 1.011 89 S CB -0.144 63.072 63.200 0.027 0.000 0.852 89 S HN 0.249 nan 8.310 nan 0.000 0.457 90 K N 0.216 120.651 120.400 0.058 0.000 2.097 90 K HA -0.124 4.198 4.320 0.002 0.000 0.206 90 K C 1.887 178.529 176.600 0.070 0.000 1.049 90 K CA 1.710 58.028 56.287 0.052 0.000 0.933 90 K CB -0.849 31.685 32.500 0.056 0.000 0.717 90 K HN 0.555 nan 8.250 nan 0.000 0.442 91 Y N 0.573 120.876 120.300 0.005 0.000 2.242 91 Y HA -0.074 4.477 4.550 0.002 0.000 0.291 91 Y C 1.835 177.739 175.900 0.006 0.000 1.137 91 Y CA 1.438 59.542 58.100 0.008 0.000 1.181 91 Y CB -0.108 38.358 38.460 0.011 0.000 0.989 91 Y HN -0.026 nan 8.280 nan 0.000 0.527 92 R N 0.898 121.314 120.500 -0.140 0.000 2.066 92 R HA -0.143 4.199 4.340 0.002 0.000 0.232 92 R C 2.276 178.467 176.300 -0.182 0.000 1.131 92 R CA 1.798 57.781 56.100 -0.195 0.000 0.955 92 R CB -0.745 29.528 30.300 -0.045 0.000 0.851 92 R HN 0.646 nan 8.270 nan 0.000 0.432 93 E N 0.300 120.437 120.200 -0.104 0.000 2.110 93 E HA -0.162 4.189 4.350 0.002 0.000 0.193 93 E C 1.791 178.330 176.600 -0.102 0.000 0.988 93 E CA 1.490 57.841 56.400 -0.082 0.000 0.804 93 E CB -0.621 29.052 29.700 -0.044 0.000 0.745 93 E HN 0.465 nan 8.360 nan 0.000 0.458 94 I N 0.884 121.380 120.570 -0.123 0.000 2.830 94 I HA -0.082 4.089 4.170 0.002 0.000 0.263 94 I C 0.841 176.865 176.117 -0.155 0.000 1.230 94 I CA 1.657 62.891 61.300 -0.110 0.000 1.480 94 I CB -0.029 37.934 38.000 -0.062 0.000 1.095 94 I HN 0.391 nan 8.210 nan 0.000 0.455 95 T N -3.090 111.308 114.554 -0.260 0.000 3.200 95 T HA 0.448 4.799 4.350 0.002 0.000 0.284 95 T C 1.285 175.885 174.700 -0.168 0.000 1.009 95 T CA 0.193 62.148 62.100 -0.241 0.000 0.907 95 T CB 0.604 69.221 68.868 -0.420 0.000 1.120 95 T HN 0.181 nan 8.240 nan 0.000 0.534 96 A N 1.734 124.474 122.820 -0.133 0.000 1.930 96 A HA 0.218 4.540 4.320 0.002 0.000 0.215 96 A C 1.303 178.852 177.584 -0.059 0.000 1.176 96 A CA 0.435 52.419 52.037 -0.090 0.000 0.632 96 A CB -0.294 18.660 19.000 -0.076 0.000 0.819 96 A HN 0.538 nan 8.150 nan 0.000 0.445 97 K N 1.247 121.617 120.400 -0.050 0.000 2.451 97 K HA 0.105 4.426 4.320 0.002 0.000 0.280 97 K C -0.384 176.200 176.600 -0.027 0.000 1.020 97 K CA 0.272 56.540 56.287 -0.032 0.000 1.008 97 K CB 0.285 32.772 32.500 -0.021 0.000 0.917 97 K HN 0.315 nan 8.250 nan 0.000 0.478 98 K N 1.574 121.961 120.400 -0.022 0.000 2.132 98 K HA 0.214 4.535 4.320 0.002 0.000 0.241 98 K C -0.308 176.283 176.600 -0.014 0.000 1.000 98 K CA -0.807 55.468 56.287 -0.019 0.000 0.911 98 K CB 1.478 33.966 32.500 -0.020 0.000 1.093 98 K HN 0.458 nan 8.250 nan 0.000 0.460 99 S N 1.189 116.881 115.700 -0.012 0.000 2.565 99 S HA 0.004 4.475 4.470 0.002 0.000 0.276 99 S C -0.315 174.277 174.600 -0.014 0.000 1.326 99 S CA -0.448 57.747 58.200 -0.009 0.000 1.045 99 S CB 0.702 63.900 63.200 -0.003 0.000 0.918 99 S HN 0.492 nan 8.310 nan 0.000 0.505 100 E N 2.872 123.065 120.200 -0.012 0.000 2.313 100 E HA 0.134 4.485 4.350 0.002 0.000 0.276 100 E C -0.091 176.498 176.600 -0.018 0.000 1.031 100 E CA -0.785 55.607 56.400 -0.014 0.000 0.857 100 E CB 0.549 30.243 29.700 -0.011 0.000 1.040 100 E HN 0.561 nan 8.360 nan 0.000 0.408 101 R N 2.735 123.220 120.500 -0.025 0.000 2.390 101 R HA 0.508 4.849 4.340 0.002 0.000 0.291 101 R C -0.128 176.155 176.300 -0.028 0.000 1.070 101 R CA -0.554 55.525 56.100 -0.034 0.000 1.014 101 R CB 0.975 31.250 30.300 -0.042 0.000 1.007 101 R HN 0.422 nan 8.270 nan 0.000 0.466 102 A N 2.113 124.915 122.820 -0.029 0.000 2.251 102 A HA 0.163 4.485 4.320 0.002 0.000 0.278 102 A C -0.207 177.362 177.584 -0.024 0.000 1.206 102 A CA -0.295 51.731 52.037 -0.018 0.000 0.822 102 A CB 0.311 19.306 19.000 -0.009 0.000 1.187 102 A HN 0.792 nan 8.150 nan 0.000 0.504 103 E N -0.765 119.425 120.200 -0.016 0.000 2.204 103 E HA 0.535 4.886 4.350 0.002 0.000 0.276 103 E C -0.843 175.740 176.600 -0.028 0.000 0.974 103 E CA -0.472 55.916 56.400 -0.020 0.000 0.815 103 E CB 0.833 30.528 29.700 -0.009 0.000 1.119 103 E HN 0.366 nan 8.360 nan 0.000 0.393 104 L N 2.328 123.526 121.223 -0.043 0.000 2.397 104 L HA 0.647 4.989 4.340 0.002 0.000 0.266 104 L C 0.178 177.008 176.870 -0.066 0.000 1.040 104 L CA -0.620 54.180 54.840 -0.066 0.000 0.800 104 L CB 0.171 42.182 42.059 -0.079 0.000 1.324 104 L HN 0.729 nan 8.230 nan 0.000 0.469 105 K N -1.506 118.831 120.400 -0.104 0.000 2.579 105 K HA 0.385 4.706 4.320 0.002 0.000 0.284 105 K C -1.086 175.437 176.600 -0.129 0.000 0.990 105 K CA -0.766 55.467 56.287 -0.090 0.000 0.880 105 K CB 1.365 33.828 32.500 -0.062 0.000 1.488 105 K HN 0.389 nan 8.250 nan 0.000 0.425 106 E N 1.968 122.117 120.200 -0.085 0.000 2.127 106 E HA 0.031 4.382 4.350 0.002 0.000 0.295 106 E C 0.447 176.984 176.600 -0.105 0.000 1.155 106 E CA -0.376 55.976 56.400 -0.080 0.000 1.201 106 E CB -0.285 29.394 29.700 -0.034 0.000 1.083 106 E HN 0.395 nan 8.360 nan 0.000 0.472 107 V N -0.701 119.077 119.914 -0.226 0.000 2.863 107 V HA 0.403 4.524 4.120 0.002 0.000 0.307 107 V C 0.047 176.069 176.094 -0.119 0.000 1.061 107 V CA -0.967 61.147 62.300 -0.309 0.000 1.024 107 V CB 1.826 33.018 31.823 -1.052 0.000 1.049 107 V HN 0.169 nan 8.190 nan 0.000 0.471 108 E N 3.066 123.313 120.200 0.078 0.000 2.166 108 E HA 0.517 4.868 4.350 0.002 0.000 0.275 108 E C -2.047 174.697 176.600 0.239 0.000 0.941 108 E CA -2.168 54.310 56.400 0.130 0.000 0.784 108 E CB 1.941 31.734 29.700 0.155 0.000 1.115 108 E HN 0.589 nan 8.360 nan 0.000 0.399 109 P HA -0.149 nan 4.420 nan 0.000 0.205 109 P C -0.091 177.271 177.300 0.102 0.000 1.164 109 P CA 1.116 64.292 63.100 0.128 0.000 0.938 109 P CB 0.101 31.812 31.700 0.018 0.000 0.777 110 I N 0.427 120.989 120.570 -0.014 0.000 2.496 110 I HA 0.104 4.276 4.170 0.002 0.000 0.285 110 I C -1.958 174.178 176.117 0.032 0.000 1.080 110 I CA -2.245 58.981 61.300 -0.122 0.000 1.404 110 I CB 0.522 38.398 38.000 -0.206 0.000 1.403 110 I HN -0.096 nan 8.210 nan 0.000 0.539 111 P HA -0.039 nan 4.420 nan 0.000 0.269 111 P C 0.452 177.895 177.300 0.239 0.000 1.211 111 P CA -0.201 63.021 63.100 0.203 0.000 0.781 111 P CB 0.564 32.461 31.700 0.329 0.000 0.877 112 L N 1.629 122.985 121.223 0.222 0.000 2.005 112 L HA -0.118 4.223 4.340 0.002 0.000 0.207 112 L C 1.557 178.545 176.870 0.197 0.000 1.072 112 L CA 1.923 56.871 54.840 0.180 0.000 0.744 112 L CB -1.218 40.924 42.059 0.139 0.000 0.895 112 L HN 0.467 nan 8.230 nan 0.000 0.433 113 D N -1.367 119.163 120.400 0.216 0.000 2.494 113 D HA -0.181 4.460 4.640 0.002 0.000 0.249 113 D C 0.300 176.769 176.300 0.282 0.000 1.223 113 D CA -0.304 53.815 54.000 0.198 0.000 0.865 113 D CB -0.730 40.142 40.800 0.121 0.000 0.974 113 D HN 0.316 nan 8.370 nan 0.000 0.491 114 W N 2.248 123.593 121.300 0.076 0.000 2.356 114 W HA 0.267 4.928 4.660 0.002 0.000 0.311 114 W C -2.388 173.978 176.519 -0.255 0.000 1.328 114 W CA -2.167 55.130 57.345 -0.079 0.000 1.251 114 W CB 0.662 30.087 29.460 -0.058 0.000 1.280 114 W HN -0.102 nan 8.180 nan 0.000 0.524 115 P HA -0.148 nan 4.420 nan 0.000 0.257 115 P C 0.991 178.000 177.300 -0.485 0.000 1.162 115 P CA 0.953 63.517 63.100 -0.895 0.000 0.762 115 P CB 0.532 31.237 31.700 -1.658 0.000 0.753 116 S N 1.775 117.367 115.700 -0.181 0.000 2.442 116 S HA -0.177 4.294 4.470 0.002 0.000 0.236 116 S C 1.106 175.692 174.600 -0.023 0.000 1.007 116 S CA 1.404 59.580 58.200 -0.039 0.000 0.965 116 S CB -0.469 62.731 63.200 -0.000 0.000 0.773 116 S HN 0.533 nan 8.310 nan 0.000 0.504 117 D N -0.115 120.258 120.400 -0.044 0.000 2.407 117 D HA 0.173 4.815 4.640 0.002 0.000 0.208 117 D C 0.522 176.825 176.300 0.004 0.000 1.083 117 D CA -0.411 53.594 54.000 0.009 0.000 0.844 117 D CB -0.322 40.505 40.800 0.046 0.000 0.967 117 D HN 0.353 nan 8.370 nan 0.000 0.506 118 L N 1.771 122.919 121.223 -0.126 0.000 2.319 118 L HA 0.383 4.724 4.340 0.002 0.000 0.280 118 L C -1.056 175.791 176.870 -0.040 0.000 1.099 118 L CA 0.611 55.339 54.840 -0.187 0.000 0.828 118 L CB 0.778 42.376 42.059 -0.767 0.000 1.150 118 L HN -0.135 nan 8.230 nan 0.000 0.442 119 T N 6.155 120.735 114.554 0.043 0.000 2.847 119 T HA 0.319 4.670 4.350 0.002 0.000 0.291 119 T C -0.162 174.609 174.700 0.118 0.000 0.998 119 T CA -0.568 61.600 62.100 0.114 0.000 0.967 119 T CB 1.285 70.200 68.868 0.078 0.000 0.954 119 T HN 0.323 nan 8.240 nan 0.000 0.441 120 L N 5.445 126.768 121.223 0.167 0.000 2.513 120 L HA 0.274 4.615 4.340 0.002 0.000 0.272 120 L C -1.962 174.967 176.870 0.098 0.000 1.187 120 L CA -1.818 53.102 54.840 0.133 0.000 0.895 120 L CB -0.329 41.796 42.059 0.111 0.000 1.147 120 L HN 0.393 nan 8.230 nan 0.000 0.483 121 P HA 0.041 nan 4.420 nan 0.000 0.258 121 P C -2.277 175.123 177.300 0.167 0.000 1.187 121 P CA -0.634 62.542 63.100 0.126 0.000 0.767 121 P CB -0.126 31.648 31.700 0.124 0.000 0.770 122 P HA -0.069 nan 4.420 nan 0.000 0.266 122 P C 0.071 177.459 177.300 0.147 0.000 1.180 122 P CA 0.602 63.776 63.100 0.124 0.000 0.765 122 P CB 0.381 32.151 31.700 0.117 0.000 0.806 123 L N 4.141 125.318 121.223 -0.076 0.000 2.490 123 L HA 0.386 4.727 4.340 0.002 0.000 0.245 123 L C -1.663 174.667 176.870 -0.899 0.000 1.185 123 L CA -1.958 52.634 54.840 -0.414 0.000 0.813 123 L CB -0.065 41.829 42.059 -0.274 0.000 1.233 123 L HN 0.313 nan 8.230 nan 0.000 0.489 124 P HA 0.050 nan 4.420 nan 0.000 0.274 124 P C -0.276 176.807 177.300 -0.361 0.000 1.256 124 P CA -0.260 62.230 63.100 -1.017 0.000 0.795 124 P CB 0.904 32.075 31.700 -0.882 0.000 1.038 125 E N -0.295 119.819 120.200 -0.143 0.000 2.285 125 E HA -0.011 4.340 4.350 0.002 0.000 0.194 125 E C 0.495 177.075 176.600 -0.032 0.000 0.997 125 E CA 0.536 56.897 56.400 -0.066 0.000 0.845 125 E CB 0.167 29.849 29.700 -0.029 0.000 0.782 125 E HN 0.564 nan 8.360 nan 0.000 0.491 126 S N -3.092 112.599 115.700 -0.014 0.000 2.636 126 S HA 0.083 4.555 4.470 0.002 0.000 0.268 126 S C 0.946 175.603 174.600 0.096 0.000 1.159 126 S CA -0.167 58.063 58.200 0.049 0.000 0.815 126 S CB 0.621 63.866 63.200 0.075 0.000 1.130 126 S HN 0.059 nan 8.310 nan 0.000 0.471 127 T N -0.914 113.732 114.554 0.155 0.000 2.897 127 T HA -0.098 4.253 4.350 0.002 0.000 0.271 127 T C 0.769 175.631 174.700 0.269 0.000 1.084 127 T CA 2.006 64.225 62.100 0.199 0.000 1.123 127 T CB -0.815 68.227 68.868 0.290 0.000 0.865 127 T HN 0.650 nan 8.240 nan 0.000 0.496 128 N N 1.380 120.266 118.700 0.310 0.000 2.635 128 N HA 0.157 4.898 4.740 0.002 0.000 0.307 128 N C -1.250 174.545 175.510 0.476 0.000 1.433 128 N CA -0.433 52.893 53.050 0.461 0.000 0.973 128 N CB 0.129 38.848 38.487 0.386 0.000 1.304 128 N HN 0.182 nan 8.380 nan 0.000 0.507 129 D N 0.610 121.267 120.400 0.429 0.000 2.522 129 D HA -0.015 4.626 4.640 0.002 0.000 0.218 129 D C 0.929 177.272 176.300 0.072 0.000 1.149 129 D CA -0.521 53.572 54.000 0.155 0.000 0.981 129 D CB -0.044 40.851 40.800 0.158 0.000 1.041 129 D HN 0.445 nan 8.370 nan 0.000 0.518 130 Y N 0.873 121.185 120.300 0.020 0.000 2.333 130 Y HA -0.118 4.433 4.550 0.002 0.000 0.290 130 Y C 1.787 177.594 175.900 -0.155 0.000 1.144 130 Y CA 0.216 58.143 58.100 -0.288 0.000 1.228 130 Y CB -0.760 37.591 38.460 -0.181 0.000 0.985 130 Y HN 0.096 nan 8.280 nan 0.000 0.542 131 V N 0.069 119.838 119.914 -0.242 0.000 2.270 131 V HA -0.266 3.855 4.120 0.002 0.000 0.245 131 V C 2.282 178.361 176.094 -0.026 0.000 1.043 131 V CA 1.902 64.147 62.300 -0.091 0.000 1.014 131 V CB -0.983 30.762 31.823 -0.131 0.000 0.645 131 V HN 0.722 nan 8.190 nan 0.000 0.447 132 W N 1.189 122.409 121.300 -0.133 0.000 2.342 132 W HA -0.218 4.443 4.660 0.002 0.000 0.297 132 W C 2.396 178.868 176.519 -0.078 0.000 1.213 132 W CA 2.063 59.364 57.345 -0.073 0.000 1.251 132 W CB -0.392 29.049 29.460 -0.032 0.000 1.136 132 W HN 0.206 nan 8.180 nan 0.000 0.526 133 A N 0.783 123.474 122.820 -0.214 0.000 1.902 133 A HA -0.057 4.264 4.320 0.002 0.000 0.217 133 A C 2.286 179.643 177.584 -0.378 0.000 1.181 133 A CA 2.182 53.954 52.037 -0.441 0.000 0.623 133 A CB -1.713 16.934 19.000 -0.589 0.000 0.818 133 A HN 0.430 nan 8.150 nan 0.000 0.443 134 G N 0.875 109.533 108.800 -0.236 0.000 2.514 134 G HA2 -0.326 3.635 3.960 0.002 0.000 0.217 134 G HA3 -0.326 3.635 3.960 0.002 0.000 0.217 134 G C 1.480 176.263 174.900 -0.195 0.000 1.198 134 G CA 1.270 46.272 45.100 -0.165 0.000 0.780 134 G HN 0.754 nan 8.290 nan 0.000 0.565 135 K N 0.281 120.551 120.400 -0.218 0.000 2.574 135 K HA 0.083 4.404 4.320 0.002 0.000 0.193 135 K C 1.197 177.628 176.600 -0.282 0.000 1.035 135 K CA -0.017 56.148 56.287 -0.203 0.000 0.982 135 K CB 0.089 32.502 32.500 -0.145 0.000 0.795 135 K HN 0.206 nan 8.250 nan 0.000 0.491 136 R N 1.620 121.883 120.500 -0.396 0.000 2.404 136 R HA 0.246 4.587 4.340 0.002 0.000 0.291 136 R C -0.899 175.253 176.300 -0.247 0.000 1.025 136 R CA -0.324 55.531 56.100 -0.409 0.000 0.991 136 R CB 0.784 30.706 30.300 -0.629 0.000 1.053 136 R HN 0.060 nan 8.270 nan 0.000 0.479 137 K N 1.777 122.066 120.400 -0.184 0.000 2.571 137 K HA 0.265 4.586 4.320 0.002 0.000 0.289 137 K C -0.731 175.804 176.600 -0.108 0.000 1.028 137 K CA -0.856 55.353 56.287 -0.130 0.000 0.895 137 K CB 1.816 34.253 32.500 -0.105 0.000 1.534 137 K HN 0.522 nan 8.250 nan 0.000 0.421 138 E N -0.281 119.866 120.200 -0.088 0.000 2.142 138 E HA 0.049 4.400 4.350 0.002 0.000 0.282 138 E C -1.373 175.186 176.600 -0.068 0.000 1.062 138 E CA 0.812 57.166 56.400 -0.077 0.000 2.109 138 E CB -0.391 29.259 29.700 -0.085 0.000 2.783 138 E HN 0.581 nan 8.360 nan 0.000 1.124 148 I N 2.852 123.476 120.570 0.090 0.000 2.378 148 I HA 0.428 4.599 4.170 0.002 0.000 0.291 148 I C 0.091 176.320 176.117 0.186 0.000 0.992 148 I CA -0.629 60.736 61.300 0.109 0.000 1.154 148 I CB 2.114 40.165 38.000 0.086 0.000 1.315 148 I HN 0.156 nan 8.210 nan 0.000 0.448 149 I N 6.459 127.123 120.570 0.157 0.000 2.268 149 I HA 0.114 4.285 4.170 0.002 0.000 0.290 149 I C 1.025 177.219 176.117 0.128 0.000 1.125 149 I CA -0.266 61.128 61.300 0.157 0.000 1.236 149 I CB -0.103 37.946 38.000 0.082 0.000 1.469 149 I HN 0.498 nan 8.210 nan 0.000 0.512 150 D N 3.433 123.924 120.400 0.152 0.000 2.162 150 D HA 0.160 4.802 4.640 0.002 0.000 0.205 150 D C 0.949 177.104 176.300 -0.242 0.000 0.964 150 D CA 0.720 54.770 54.000 0.083 0.000 0.847 150 D CB 0.494 41.464 40.800 0.284 0.000 0.988 150 D HN 0.488 nan 8.370 nan 0.000 0.480 151 G N -0.817 107.742 108.800 -0.401 0.000 2.321 151 G HA2 0.381 4.343 3.960 0.002 0.000 0.296 151 G HA3 0.381 4.343 3.960 0.002 0.000 0.296 151 G C -2.270 172.414 174.900 -0.358 0.000 1.287 151 G CA -0.625 44.029 45.100 -0.743 0.000 0.846 151 G HN 0.222 nan 8.290 nan 0.000 0.508 152 L N 0.915 122.012 121.223 -0.209 0.000 2.356 152 L HA 0.736 5.077 4.340 0.002 0.000 0.277 152 L C -0.540 176.474 176.870 0.239 0.000 0.996 152 L CA -0.661 54.202 54.840 0.039 0.000 0.822 152 L CB 1.842 43.871 42.059 -0.050 0.000 1.256 152 L HN 0.513 nan 8.230 nan 0.000 0.413 153 S N 6.107 121.966 115.700 0.265 0.000 2.422 153 S HA 0.517 4.988 4.470 0.002 0.000 0.298 153 S C -0.043 174.651 174.600 0.157 0.000 1.118 153 S CA -0.426 57.932 58.200 0.263 0.000 1.083 153 S CB 0.549 63.872 63.200 0.205 0.000 0.971 153 S HN 0.448 nan 8.310 nan 0.000 0.478 154 I N 3.783 124.474 120.570 0.201 0.000 2.287 154 I HA 0.242 4.413 4.170 0.002 0.000 0.290 154 I C -0.420 175.776 176.117 0.132 0.000 1.069 154 I CA -0.637 60.783 61.300 0.200 0.000 1.237 154 I CB 0.722 38.909 38.000 0.311 0.000 1.418 154 I HN 0.209 nan 8.210 nan 0.000 0.481 155 V N 7.853 127.820 119.914 0.088 0.000 2.432 155 V HA 0.261 4.382 4.120 0.002 0.000 0.271 155 V C 0.392 176.504 176.094 0.031 0.000 1.046 155 V CA -0.072 62.256 62.300 0.047 0.000 0.945 155 V CB 1.094 32.934 31.823 0.029 0.000 0.992 155 V HN 0.502 nan 8.190 nan 0.000 0.471 156 I N 7.502 128.076 120.570 0.008 0.000 2.460 156 I HA 0.311 4.482 4.170 0.002 0.000 0.277 156 I C -2.509 173.588 176.117 -0.033 0.000 1.057 156 I CA -1.962 59.327 61.300 -0.017 0.000 1.179 156 I CB 1.514 39.494 38.000 -0.032 0.000 1.329 156 I HN 0.404 nan 8.210 nan 0.000 0.478 157 P HA 0.073 nan 4.420 nan 0.000 0.266 157 P C -0.672 176.604 177.300 -0.040 0.000 1.215 157 P CA 0.423 63.486 63.100 -0.061 0.000 0.763 157 P CB 0.554 32.197 31.700 -0.094 0.000 0.806 158 T N 3.629 118.171 114.554 -0.019 0.000 2.881 158 T HA 0.318 4.670 4.350 0.002 0.000 0.290 158 T C -1.435 173.304 174.700 0.065 0.000 1.000 158 T CA -0.224 61.882 62.100 0.009 0.000 0.978 158 T CB 0.726 69.596 68.868 0.004 0.000 0.997 158 T HN 0.138 nan 8.240 nan 0.000 0.443 159 Y N 4.854 125.108 120.300 -0.076 0.000 2.686 159 Y HA 0.256 4.807 4.550 0.002 0.000 0.331 159 Y C 0.651 176.528 175.900 -0.039 0.000 0.996 159 Y CA -1.521 56.533 58.100 -0.076 0.000 1.293 159 Y CB -0.056 38.329 38.460 -0.126 0.000 1.092 159 Y HN 0.882 nan 8.280 nan 0.000 0.524 160 N N 3.908 122.420 118.700 -0.312 0.000 2.844 160 N HA -0.288 4.453 4.740 0.002 0.000 0.298 160 N C -0.610 174.812 175.510 -0.147 0.000 1.063 160 N CA 0.429 53.328 53.050 -0.251 0.000 0.818 160 N CB -0.154 38.126 38.487 -0.345 0.000 0.971 160 N HN 0.695 nan 8.380 nan 0.000 0.596 161 R N 0.587 121.045 120.500 -0.070 0.000 2.772 161 R HA 0.240 4.581 4.340 0.002 0.000 0.358 161 R C 1.307 177.594 176.300 -0.021 0.000 1.143 161 R CA 0.232 56.313 56.100 -0.032 0.000 1.153 161 R CB 0.584 30.875 30.300 -0.014 0.000 1.329 161 R HN 0.574 nan 8.270 nan 0.000 0.615 162 A N 2.023 124.829 122.820 -0.024 0.000 1.906 162 A HA -0.350 3.971 4.320 0.002 0.000 0.236 162 A C 1.858 179.461 177.584 0.031 0.000 1.793 162 A CA 1.870 53.904 52.037 -0.003 0.000 0.813 162 A CB -0.355 18.648 19.000 0.004 0.000 0.841 162 A HN 0.414 nan 8.150 nan 0.000 0.491 163 K N -0.868 119.572 120.400 0.067 0.000 2.089 163 K HA -0.199 4.122 4.320 0.002 0.000 0.210 163 K C 1.960 178.629 176.600 0.116 0.000 1.048 163 K CA 1.913 58.276 56.287 0.127 0.000 0.926 163 K CB -0.522 32.050 32.500 0.121 0.000 0.714 163 K HN 0.675 nan 8.250 nan 0.000 0.448 164 I N 0.785 121.389 120.570 0.057 0.000 2.252 164 I HA -0.263 3.908 4.170 0.002 0.000 0.245 164 I C 2.409 178.508 176.117 -0.031 0.000 1.102 164 I CA 0.542 61.853 61.300 0.018 0.000 1.385 164 I CB -0.277 37.716 38.000 -0.012 0.000 1.064 164 I HN 0.118 nan 8.210 nan 0.000 0.414 165 L N 1.662 122.858 121.223 -0.044 0.000 1.989 165 L HA -0.182 4.159 4.340 0.002 0.000 0.211 165 L C 2.614 179.398 176.870 -0.144 0.000 1.071 165 L CA 2.267 57.048 54.840 -0.099 0.000 0.749 165 L CB -0.971 41.034 42.059 -0.090 0.000 0.890 165 L HN 0.189 nan 8.230 nan 0.000 0.431 166 A N -0.207 122.560 122.820 -0.087 0.000 1.948 166 A HA -0.244 4.078 4.320 0.002 0.000 0.220 166 A C 2.284 179.878 177.584 0.018 0.000 1.177 166 A CA 2.357 54.337 52.037 -0.096 0.000 0.636 166 A CB -1.045 17.995 19.000 0.066 0.000 0.815 166 A HN 0.610 nan 8.150 nan 0.000 0.449 167 I N -0.771 119.838 120.570 0.065 0.000 2.179 167 I HA -0.215 3.956 4.170 0.002 0.000 0.242 167 I C 2.602 178.622 176.117 -0.162 0.000 1.088 167 I CA 1.756 63.068 61.300 0.021 0.000 1.357 167 I CB -0.757 37.207 38.000 -0.061 0.000 1.051 167 I HN 0.262 nan 8.210 nan 0.000 0.409 168 T N 1.476 115.914 114.554 -0.193 0.000 2.708 168 T HA -0.119 4.232 4.350 0.002 0.000 0.266 168 T C 1.998 176.571 174.700 -0.210 0.000 1.037 168 T CA 1.230 63.191 62.100 -0.232 0.000 1.146 168 T CB -0.424 68.306 68.868 -0.229 0.000 0.865 168 T HN 0.204 nan 8.240 nan 0.000 0.435 169 L N 0.881 121.938 121.223 -0.276 0.000 2.013 169 L HA -0.205 4.136 4.340 0.002 0.000 0.212 169 L C 3.063 179.852 176.870 -0.134 0.000 1.073 169 L CA 1.459 56.059 54.840 -0.399 0.000 0.753 169 L CB -0.787 40.644 42.059 -1.047 0.000 0.890 169 L HN 0.266 nan 8.230 nan 0.000 0.432 170 A N -0.767 122.092 122.820 0.064 0.000 1.859 170 A HA -0.292 4.029 4.320 0.002 0.000 0.217 170 A C 2.361 180.044 177.584 0.166 0.000 1.198 170 A CA 2.160 54.390 52.037 0.320 0.000 0.629 170 A CB -1.410 17.827 19.000 0.395 0.000 0.830 170 A HN 0.574 nan 8.150 nan 0.000 0.446 171 C N -0.765 118.550 119.300 0.025 0.000 2.409 171 C HA -0.044 4.417 4.460 0.002 0.000 0.284 171 C C 2.536 177.532 174.990 0.009 0.000 1.354 171 C CA 0.978 59.986 59.018 -0.017 0.000 1.787 171 C CB -1.597 26.054 27.740 -0.148 0.000 1.900 171 C HN 0.595 nan 8.230 nan 0.000 0.520 172 L N -0.659 120.575 121.223 0.017 0.000 2.240 172 L HA -0.084 4.257 4.340 0.002 0.000 0.211 172 L C 2.449 179.449 176.870 0.217 0.000 1.106 172 L CA 0.882 55.775 54.840 0.088 0.000 0.793 172 L CB -0.441 41.671 42.059 0.088 0.000 0.927 172 L HN 0.429 nan 8.230 nan 0.000 0.446 173 C N 0.267 119.691 119.300 0.206 0.000 2.435 173 C HA -0.103 4.358 4.460 0.002 0.000 0.279 173 C C 1.775 176.886 174.990 0.201 0.000 1.321 173 C CA 0.507 59.663 59.018 0.230 0.000 1.752 173 C CB -1.369 26.509 27.740 0.230 0.000 1.959 173 C HN 0.600 nan 8.230 nan 0.000 0.500 174 N N 0.595 119.392 118.700 0.161 0.000 2.375 174 N HA 0.033 4.774 4.740 0.002 0.000 0.220 174 N C 0.046 175.623 175.510 0.112 0.000 1.170 174 N CA 0.187 53.315 53.050 0.130 0.000 0.833 174 N CB -0.194 38.363 38.487 0.116 0.000 1.069 174 N HN 0.516 nan 8.380 nan 0.000 0.479 175 Q N 0.994 120.873 119.800 0.132 0.000 2.332 175 Q HA 0.143 4.484 4.340 0.002 0.000 0.263 175 Q C -0.123 175.927 176.000 0.082 0.000 0.979 175 Q CA 0.450 56.296 55.803 0.072 0.000 0.885 175 Q CB 0.967 29.677 28.738 -0.047 0.000 1.218 175 Q HN 0.274 nan 8.270 nan 0.000 0.405 176 K N 1.985 122.416 120.400 0.051 0.000 2.423 176 K HA 0.302 4.624 4.320 0.002 0.000 0.234 176 K C -0.197 176.427 176.600 0.040 0.000 1.051 176 K CA -0.159 56.159 56.287 0.052 0.000 1.021 176 K CB 1.044 33.569 32.500 0.041 0.000 1.474 176 K HN 0.460 nan 8.250 nan 0.000 0.474 177 T N 0.178 114.767 114.554 0.059 0.000 2.841 177 T HA 0.437 4.788 4.350 0.002 0.000 0.296 177 T C 0.621 175.355 174.700 0.056 0.000 1.166 177 T CA -0.837 61.305 62.100 0.071 0.000 1.007 177 T CB 0.991 69.910 68.868 0.085 0.000 1.253 177 T HN 0.487 nan 8.240 nan 0.000 0.511 178 I N -0.973 119.587 120.570 -0.016 0.000 3.941 178 I HA 0.440 4.611 4.170 0.002 0.000 0.321 178 I C -0.512 175.469 176.117 -0.226 0.000 1.284 178 I CA -0.448 60.748 61.300 -0.174 0.000 1.226 178 I CB 0.009 37.801 38.000 -0.347 0.000 1.045 178 I HN 0.349 nan 8.210 nan 0.000 0.420 179 Y N 2.499 122.797 120.300 -0.004 0.000 2.320 179 Y HA 0.439 4.991 4.550 0.002 0.000 0.324 179 Y C 0.059 176.007 175.900 0.080 0.000 1.190 179 Y CA -0.805 57.285 58.100 -0.017 0.000 1.215 179 Y CB 0.336 38.746 38.460 -0.083 0.000 1.221 179 Y HN 0.006 nan 8.280 nan 0.000 0.486 180 D N 0.953 121.447 120.400 0.156 0.000 2.344 180 D HA 0.303 4.944 4.640 0.002 0.000 0.244 180 D C -1.270 175.126 176.300 0.160 0.000 1.134 180 D CA 0.369 54.430 54.000 0.102 0.000 0.930 180 D CB 0.390 41.165 40.800 -0.042 0.000 1.175 180 D HN 0.473 nan 8.370 nan 0.000 0.437 181 Y N -2.396 117.912 120.300 0.015 0.000 2.376 181 Y HA 0.333 4.885 4.550 0.002 0.000 0.321 181 Y C -1.082 174.933 175.900 0.193 0.000 1.189 181 Y CA -1.295 56.849 58.100 0.074 0.000 1.069 181 Y CB 0.190 38.703 38.460 0.087 0.000 1.292 181 Y HN 0.430 nan 8.280 nan 0.000 0.430 182 E N 2.119 122.514 120.200 0.325 0.000 2.250 182 E HA 0.818 5.169 4.350 0.002 0.000 0.265 182 E C -1.444 175.280 176.600 0.208 0.000 1.033 182 E CA -1.349 55.170 56.400 0.197 0.000 0.888 182 E CB 2.597 32.423 29.700 0.211 0.000 1.151 182 E HN 0.423 nan 8.360 nan 0.000 0.412 183 V N 2.069 122.060 119.914 0.128 0.000 2.443 183 V HA 0.273 4.394 4.120 0.002 0.000 0.293 183 V C -0.967 175.173 176.094 0.078 0.000 1.021 183 V CA -0.749 61.624 62.300 0.121 0.000 0.848 183 V CB 0.972 32.849 31.823 0.091 0.000 0.998 183 V HN 0.551 nan 8.190 nan 0.000 0.424 184 I N 5.460 126.073 120.570 0.073 0.000 2.328 184 I HA 0.343 4.514 4.170 0.002 0.000 0.287 184 I C 0.085 176.217 176.117 0.026 0.000 1.012 184 I CA -0.259 61.068 61.300 0.045 0.000 1.195 184 I CB 1.749 39.771 38.000 0.036 0.000 1.350 184 I HN 0.303 nan 8.210 nan 0.000 0.464 185 V N 6.146 126.081 119.914 0.035 0.000 2.408 185 V HA 0.475 4.596 4.120 0.002 0.000 0.267 185 V C 0.731 176.798 176.094 -0.045 0.000 1.047 185 V CA -0.568 61.751 62.300 0.032 0.000 0.937 185 V CB 0.882 32.785 31.823 0.134 0.000 0.999 185 V HN 0.818 nan 8.190 nan 0.000 0.472 186 A N 3.930 126.718 122.820 -0.052 0.000 2.621 186 A HA 0.389 4.710 4.320 0.002 0.000 0.329 186 A C 0.088 177.628 177.584 -0.075 0.000 1.458 186 A CA -0.427 51.557 52.037 -0.089 0.000 1.052 186 A CB -0.148 18.815 19.000 -0.063 0.000 1.142 186 A HN 0.806 nan 8.150 nan 0.000 0.523 187 D N 2.185 122.515 120.400 -0.115 0.000 2.352 187 D HA 0.108 4.749 4.640 0.002 0.000 0.245 187 D C -0.293 176.000 176.300 -0.012 0.000 1.224 187 D CA -0.106 53.874 54.000 -0.034 0.000 0.879 187 D CB 0.864 41.668 40.800 0.005 0.000 1.057 187 D HN 0.398 nan 8.370 nan 0.000 0.491 188 D N 3.210 123.632 120.400 0.037 0.000 2.801 188 D HA 0.238 4.879 4.640 0.002 0.000 0.232 188 D C 0.993 177.380 176.300 0.145 0.000 1.128 188 D CA 0.135 54.166 54.000 0.050 0.000 1.003 188 D CB -0.971 39.805 40.800 -0.039 0.000 1.110 188 D HN 0.622 nan 8.370 nan 0.000 0.477 189 G N 1.661 110.532 108.800 0.118 0.000 2.295 189 G HA2 -0.268 3.693 3.960 0.002 0.000 0.287 189 G HA3 -0.268 3.693 3.960 0.002 0.000 0.287 189 G C 0.428 175.402 174.900 0.124 0.000 1.055 189 G CA 0.372 45.554 45.100 0.136 0.000 0.922 189 G HN 0.432 nan 8.290 nan 0.000 0.503 190 S N -0.417 115.298 115.700 0.025 0.000 2.573 190 S HA 0.312 4.783 4.470 0.002 0.000 0.277 190 S C 1.444 175.975 174.600 -0.116 0.000 1.346 190 S CA -0.010 58.078 58.200 -0.185 0.000 1.034 190 S CB 1.684 64.783 63.200 -0.169 0.000 0.879 190 S HN 0.376 nan 8.310 nan 0.000 0.528 191 K N 1.186 121.475 120.400 -0.184 0.000 2.284 191 K HA 0.135 4.456 4.320 0.002 0.000 0.198 191 K C 0.146 176.703 176.600 -0.071 0.000 1.048 191 K CA 0.543 56.780 56.287 -0.083 0.000 0.987 191 K CB 0.104 32.563 32.500 -0.067 0.000 0.800 191 K HN 0.672 nan 8.250 nan 0.000 0.486 192 E N 1.666 121.802 120.200 -0.107 0.000 2.383 192 E HA 0.003 4.354 4.350 0.002 0.000 0.264 192 E C -0.038 176.533 176.600 -0.048 0.000 1.050 192 E CA -0.240 56.118 56.400 -0.070 0.000 0.896 192 E CB 0.449 30.100 29.700 -0.082 0.000 0.982 192 E HN 0.033 nan 8.360 nan 0.000 0.424 193 N N 4.105 122.785 118.700 -0.033 0.000 2.434 193 N HA -0.035 4.706 4.740 0.002 0.000 0.273 193 N C 0.456 175.934 175.510 -0.053 0.000 1.210 193 N CA -0.069 52.961 53.050 -0.033 0.000 0.992 193 N CB 0.272 38.740 38.487 -0.031 0.000 1.355 193 N HN 0.449 nan 8.380 nan 0.000 0.495 194 I N 1.710 122.252 120.570 -0.047 0.000 2.406 194 I HA -0.151 4.020 4.170 0.002 0.000 0.249 194 I C 2.283 178.249 176.117 -0.250 0.000 1.122 194 I CA 0.689 61.949 61.300 -0.066 0.000 1.431 194 I CB -0.914 37.126 38.000 0.066 0.000 1.087 194 I HN 0.591 nan 8.210 nan 0.000 0.424 195 E N 1.786 121.723 120.200 -0.438 0.000 2.130 195 E HA -0.299 4.052 4.350 0.002 0.000 0.196 195 E C 1.951 178.326 176.600 -0.374 0.000 0.998 195 E CA 1.664 57.594 56.400 -0.782 0.000 0.806 195 E CB -0.018 29.352 29.700 -0.549 0.000 0.738 195 E HN 0.603 nan 8.360 nan 0.000 0.459 196 E N 0.518 120.599 120.200 -0.199 0.000 2.058 196 E HA -0.195 4.156 4.350 0.002 0.000 0.194 196 E C 2.403 178.969 176.600 -0.057 0.000 0.997 196 E CA 2.017 58.357 56.400 -0.099 0.000 0.801 196 E CB -0.367 29.302 29.700 -0.052 0.000 0.746 196 E HN 0.565 nan 8.360 nan 0.000 0.450 197 I N -2.256 118.285 120.570 -0.049 0.000 3.059 197 I HA -0.036 4.135 4.170 0.002 0.000 0.270 197 I C 1.879 178.040 176.117 0.073 0.000 1.238 197 I CA 0.215 61.533 61.300 0.030 0.000 1.478 197 I CB 0.085 38.103 38.000 0.029 0.000 1.097 197 I HN -0.069 nan 8.210 nan 0.000 0.455 198 V N 2.085 121.963 119.914 -0.059 0.000 2.379 198 V HA -0.139 3.982 4.120 0.002 0.000 0.245 198 V C 2.757 178.877 176.094 0.044 0.000 1.044 198 V CA 1.747 64.018 62.300 -0.049 0.000 1.036 198 V CB -0.766 30.965 31.823 -0.153 0.000 0.664 198 V HN 0.435 nan 8.190 nan 0.000 0.453 199 R N 0.318 120.809 120.500 -0.016 0.000 2.120 199 R HA -0.193 4.148 4.340 0.002 0.000 0.234 199 R C 2.154 178.480 176.300 0.044 0.000 1.123 199 R CA 1.397 57.500 56.100 0.005 0.000 0.975 199 R CB -0.323 29.958 30.300 -0.031 0.000 0.866 199 R HN 0.426 nan 8.270 nan 0.000 0.446 200 E N 0.079 120.318 120.200 0.066 0.000 2.510 200 E HA -0.138 4.213 4.350 0.002 0.000 0.202 200 E C 0.305 176.835 176.600 -0.117 0.000 1.072 200 E CA 0.996 57.394 56.400 -0.003 0.000 0.883 200 E CB 0.047 29.744 29.700 -0.006 0.000 0.818 200 E HN 0.289 nan 8.360 nan 0.000 0.548 201 F N -0.877 119.025 119.950 -0.080 0.000 2.817 201 F HA 0.282 4.811 4.527 0.002 0.000 0.333 201 F C 1.454 177.235 175.800 -0.032 0.000 1.085 201 F CA -0.347 57.615 58.000 -0.063 0.000 1.170 201 F CB 0.319 39.270 39.000 -0.081 0.000 1.066 201 F HN -0.022 nan 8.300 nan 0.000 0.564 202 E N 0.179 120.459 120.200 0.133 0.000 2.279 202 E HA -0.246 4.105 4.350 0.002 0.000 0.205 202 E C 1.784 178.418 176.600 0.057 0.000 1.028 202 E CA 1.839 58.285 56.400 0.078 0.000 0.830 202 E CB -0.248 29.478 29.700 0.044 0.000 0.736 202 E HN 0.282 nan 8.360 nan 0.000 0.478 203 S N 0.250 115.975 115.700 0.042 0.000 2.439 203 S HA 0.053 4.524 4.470 0.002 0.000 0.224 203 S C 1.901 176.524 174.600 0.038 0.000 1.029 203 S CA 0.305 58.521 58.200 0.027 0.000 0.946 203 S CB 0.143 63.347 63.200 0.007 0.000 0.797 203 S HN 0.154 nan 8.310 nan 0.000 0.504 204 L N 0.492 121.752 121.223 0.062 0.000 2.418 204 L HA 0.299 4.641 4.340 0.002 0.000 0.218 204 L C 0.160 177.092 176.870 0.103 0.000 1.125 204 L CA 0.613 55.506 54.840 0.089 0.000 0.835 204 L CB 0.036 42.165 42.059 0.117 0.000 0.953 204 L HN 0.155 nan 8.230 nan 0.000 0.454 205 L N -1.027 120.254 121.223 0.098 0.000 2.424 205 L HA 0.274 4.615 4.340 0.002 0.000 0.258 205 L C -0.470 176.405 176.870 0.007 0.000 0.995 205 L CA -0.735 54.130 54.840 0.042 0.000 0.821 205 L CB 2.145 44.250 42.059 0.076 0.000 1.383 205 L HN -0.195 nan 8.230 nan 0.000 0.410 206 N N 2.596 121.263 118.700 -0.055 0.000 3.178 206 N HA 0.182 4.923 4.740 0.002 0.000 0.300 206 N C -0.808 174.705 175.510 0.005 0.000 1.242 206 N CA 0.075 53.109 53.050 -0.027 0.000 1.192 206 N CB -0.119 38.338 38.487 -0.050 0.000 1.463 206 N HN 0.481 nan 8.380 nan 0.000 0.539 207 I N 1.009 121.595 120.570 0.026 0.000 2.353 207 I HA 0.338 4.509 4.170 0.002 0.000 0.293 207 I C -0.289 175.862 176.117 0.056 0.000 0.992 207 I CA -0.769 60.556 61.300 0.040 0.000 1.268 207 I CB 0.673 38.692 38.000 0.033 0.000 1.387 207 I HN 0.121 nan 8.210 nan 0.000 0.478 208 K N 5.397 125.837 120.400 0.067 0.000 2.221 208 K HA 0.441 4.762 4.320 0.002 0.000 0.243 208 K C -1.695 174.989 176.600 0.140 0.000 0.968 208 K CA -0.418 55.918 56.287 0.082 0.000 0.846 208 K CB 1.450 33.979 32.500 0.048 0.000 1.141 208 K HN 0.424 nan 8.250 nan 0.000 0.434 209 Y N 1.180 121.479 120.300 -0.001 0.000 2.361 209 Y HA 0.598 5.149 4.550 0.002 0.000 0.337 209 Y C -1.518 174.382 175.900 0.000 0.000 0.965 209 Y CA -0.883 57.214 58.100 -0.005 0.000 1.091 209 Y CB 1.213 39.670 38.460 -0.006 0.000 1.182 209 Y HN 0.253 nan 8.280 nan 0.000 0.450 210 V N 7.150 126.698 119.914 -0.610 0.000 2.656 210 V HA 0.663 4.784 4.120 0.002 0.000 0.307 210 V C -0.869 174.832 176.094 -0.655 0.000 1.051 210 V CA -0.922 61.087 62.300 -0.486 0.000 0.893 210 V CB 2.032 33.728 31.823 -0.212 0.000 0.999 210 V HN 0.784 nan 8.190 nan 0.000 0.426 211 R N 3.279 123.517 120.500 -0.438 0.000 2.668 211 R HA 0.663 5.005 4.340 0.002 0.000 0.272 211 R C -1.441 174.796 176.300 -0.105 0.000 1.019 211 R CA -0.561 55.370 56.100 -0.281 0.000 0.894 211 R CB 2.419 32.566 30.300 -0.256 0.000 1.228 211 R HN 0.908 nan 8.270 nan 0.000 0.460 212 Q N 2.927 122.709 119.800 -0.031 0.000 2.423 212 Q HA 0.370 4.711 4.340 0.002 0.000 0.278 212 Q C -1.137 174.911 176.000 0.080 0.000 1.097 212 Q CA -1.236 54.583 55.803 0.027 0.000 0.809 212 Q CB 2.381 31.163 28.738 0.074 0.000 1.391 212 Q HN 0.619 nan 8.270 nan 0.000 0.428 213 K N 0.780 121.225 120.400 0.076 0.000 2.234 213 K HA 0.014 4.335 4.320 0.002 0.000 0.251 213 K C -0.565 176.179 176.600 0.239 0.000 1.011 213 K CA -0.247 56.104 56.287 0.106 0.000 0.889 213 K CB 0.470 32.995 32.500 0.042 0.000 1.011 213 K HN 0.729 nan 8.250 nan 0.000 0.505 214 D N 1.717 122.243 120.400 0.210 0.000 2.313 214 D HA 0.031 4.672 4.640 0.002 0.000 0.239 214 D C -0.955 175.521 176.300 0.293 0.000 1.142 214 D CA -0.469 53.669 54.000 0.230 0.000 0.847 214 D CB 0.408 41.313 40.800 0.175 0.000 1.082 214 D HN 0.676 nan 8.370 nan 0.000 0.480 215 Y N 2.360 122.670 120.300 0.017 0.000 2.685 215 Y HA 0.501 5.052 4.550 0.002 0.000 0.257 215 Y C 0.246 176.146 175.900 -0.000 0.000 1.053 215 Y CA -0.495 57.612 58.100 0.012 0.000 1.106 215 Y CB 0.282 38.748 38.460 0.011 0.000 1.193 215 Y HN 0.551 nan 8.280 nan 0.000 0.602 216 G N 0.446 109.162 108.800 -0.140 0.000 2.466 216 G HA2 -0.234 3.727 3.960 0.002 0.000 0.316 216 G HA3 -0.234 3.727 3.960 0.002 0.000 0.316 216 G C -1.492 173.224 174.900 -0.307 0.000 1.270 216 G CA -0.817 44.171 45.100 -0.188 0.000 0.982 216 G HN 0.400 nan 8.290 nan 0.000 0.506 217 Y N 2.190 122.282 120.300 -0.347 0.000 2.530 217 Y HA 0.428 4.979 4.550 0.002 0.000 0.340 217 Y C 1.126 176.828 175.900 -0.330 0.000 1.247 217 Y CA 0.099 57.996 58.100 -0.338 0.000 1.727 217 Y CB 0.317 38.619 38.460 -0.263 0.000 1.613 217 Y HN 0.289 nan 8.280 nan 0.000 0.464 218 Q N 5.971 125.517 119.800 -0.423 0.000 2.735 218 Q HA 0.061 4.402 4.340 0.002 0.000 0.380 218 Q C 1.590 177.449 176.000 -0.235 0.000 1.060 218 Q CA 0.004 55.593 55.803 -0.357 0.000 1.025 218 Q CB 0.485 28.807 28.738 -0.692 0.000 1.350 218 Q HN 0.902 nan 8.270 nan 0.000 0.424 219 L N -0.613 120.486 121.223 -0.206 0.000 2.042 219 L HA -0.273 4.068 4.340 0.002 0.000 0.210 219 L C 1.528 178.322 176.870 -0.127 0.000 1.076 219 L CA 1.438 56.169 54.840 -0.182 0.000 0.749 219 L CB 0.049 42.089 42.059 -0.032 0.000 0.893 219 L HN 0.406 nan 8.230 nan 0.000 0.432 220 C N -0.588 118.698 119.300 -0.023 0.000 2.446 220 C HA -0.100 4.362 4.460 0.002 0.000 0.277 220 C C 3.051 178.059 174.990 0.031 0.000 1.275 220 C CA 0.632 59.655 59.018 0.009 0.000 1.727 220 C CB -1.135 26.718 27.740 0.189 0.000 2.010 220 C HN 0.714 nan 8.230 nan 0.000 0.486 221 A N -0.148 122.699 122.820 0.045 0.000 1.883 221 A HA -0.166 4.155 4.320 0.002 0.000 0.217 221 A C 2.382 179.986 177.584 0.032 0.000 1.186 221 A CA 2.188 54.270 52.037 0.076 0.000 0.624 221 A CB -1.067 18.029 19.000 0.161 0.000 0.822 221 A HN 0.355 nan 8.150 nan 0.000 0.444 222 V N -0.010 119.894 119.914 -0.017 0.000 2.295 222 V HA -0.260 3.861 4.120 0.002 0.000 0.246 222 V C 2.639 178.706 176.094 -0.046 0.000 1.049 222 V CA 2.400 64.678 62.300 -0.037 0.000 1.024 222 V CB -0.652 31.129 31.823 -0.069 0.000 0.648 222 V HN 0.614 nan 8.190 nan 0.000 0.447 223 R N 0.150 120.588 120.500 -0.102 0.000 2.117 223 R HA -0.167 4.174 4.340 0.002 0.000 0.243 223 R C 2.018 178.352 176.300 0.056 0.000 1.143 223 R CA 1.840 57.864 56.100 -0.127 0.000 0.968 223 R CB -0.447 29.581 30.300 -0.453 0.000 0.863 223 R HN 0.553 nan 8.270 nan 0.000 0.444 224 N N 0.559 119.335 118.700 0.125 0.000 2.331 224 N HA -0.104 4.638 4.740 0.002 0.000 0.180 224 N C 1.694 177.266 175.510 0.103 0.000 1.019 224 N CA 0.642 53.848 53.050 0.260 0.000 0.881 224 N CB -0.018 38.562 38.487 0.155 0.000 0.972 224 N HN 0.238 nan 8.380 nan 0.000 0.435 225 L N 0.458 121.702 121.223 0.035 0.000 2.044 225 L HA -0.012 4.329 4.340 0.002 0.000 0.205 225 L C 2.098 178.987 176.870 0.031 0.000 1.075 225 L CA 1.306 56.145 54.840 -0.001 0.000 0.747 225 L CB -0.720 41.327 42.059 -0.020 0.000 0.903 225 L HN 0.138 nan 8.230 nan 0.000 0.435 226 G N -0.128 108.693 108.800 0.035 0.000 2.422 226 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 226 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 226 G C 1.575 176.536 174.900 0.100 0.000 1.146 226 G CA 0.600 45.723 45.100 0.039 0.000 0.769 226 G HN 0.330 nan 8.290 nan 0.000 0.547 227 L N -0.346 120.987 121.223 0.184 0.000 2.141 227 L HA 0.009 4.350 4.340 0.002 0.000 0.209 227 L C 3.170 180.256 176.870 0.360 0.000 1.094 227 L CA 0.683 55.691 54.840 0.279 0.000 0.763 227 L CB -0.229 42.080 42.059 0.416 0.000 0.908 227 L HN 0.153 nan 8.230 nan 0.000 0.437 228 R N -0.215 120.477 120.500 0.320 0.000 2.092 228 R HA -0.089 4.252 4.340 0.002 0.000 0.231 228 R C 2.370 178.760 176.300 0.149 0.000 1.119 228 R CA 1.253 57.491 56.100 0.229 0.000 0.970 228 R CB -0.398 29.916 30.300 0.024 0.000 0.864 228 R HN 0.318 nan 8.270 nan 0.000 0.440 229 A N 1.665 124.541 122.820 0.093 0.000 1.969 229 A HA 0.075 4.397 4.320 0.002 0.000 0.218 229 A C 1.214 178.825 177.584 0.045 0.000 1.169 229 A CA 0.826 52.893 52.037 0.049 0.000 0.635 229 A CB -0.331 18.681 19.000 0.020 0.000 0.810 229 A HN 0.353 nan 8.150 nan 0.000 0.445 230 A N 0.509 123.374 122.820 0.075 0.000 2.567 230 A HA 0.266 4.587 4.320 0.002 0.000 0.240 230 A C 1.202 178.796 177.584 0.017 0.000 1.053 230 A CA 0.716 52.787 52.037 0.057 0.000 0.755 230 A CB 0.042 19.096 19.000 0.091 0.000 0.978 230 A HN 0.638 nan 8.150 nan 0.000 0.507 231 K N 1.586 121.925 120.400 -0.101 0.000 2.354 231 K HA 0.126 4.447 4.320 0.002 0.000 0.194 231 K C -0.705 175.774 176.600 -0.201 0.000 1.045 231 K CA 0.076 56.240 56.287 -0.204 0.000 1.026 231 K CB 0.127 32.408 32.500 -0.364 0.000 0.866 231 K HN 0.582 nan 8.250 nan 0.000 0.530 232 Y N 1.762 122.102 120.300 0.067 0.000 2.432 232 Y HA 0.234 4.785 4.550 0.002 0.000 0.322 232 Y C 1.156 177.072 175.900 0.026 0.000 1.246 232 Y CA -1.293 56.851 58.100 0.074 0.000 1.268 232 Y CB 0.586 39.117 38.460 0.118 0.000 1.276 232 Y HN -0.073 nan 8.280 nan 0.000 0.499 233 N N 0.316 119.123 118.700 0.177 0.000 2.571 233 N HA -0.090 4.651 4.740 0.002 0.000 0.189 233 N C -1.137 174.047 175.510 -0.543 0.000 1.154 233 N CA 0.816 53.757 53.050 -0.181 0.000 0.907 233 N CB -0.139 38.173 38.487 -0.291 0.000 0.977 233 N HN 0.490 nan 8.380 nan 0.000 0.449 234 Y N -0.670 119.660 120.300 0.049 0.000 2.442 234 Y HA 0.431 4.983 4.550 0.002 0.000 0.344 234 Y C 0.155 175.999 175.900 -0.095 0.000 0.976 234 Y CA -1.290 56.778 58.100 -0.053 0.000 1.040 234 Y CB 1.764 40.161 38.460 -0.104 0.000 1.228 234 Y HN -0.273 nan 8.280 nan 0.000 0.451 235 V N -0.418 119.409 119.914 -0.144 0.000 3.001 235 V HA 1.067 5.188 4.120 0.002 0.000 0.314 235 V C -0.891 174.943 176.094 -0.433 0.000 1.099 235 V CA -1.146 61.005 62.300 -0.248 0.000 0.989 235 V CB 1.723 33.356 31.823 -0.316 0.000 1.040 235 V HN 0.988 nan 8.190 nan 0.000 0.434 236 A N 3.159 125.813 122.820 -0.276 0.000 2.455 236 A HA 0.874 5.196 4.320 0.002 0.000 0.300 236 A C -0.988 176.579 177.584 -0.028 0.000 1.040 236 A CA -0.645 51.238 52.037 -0.258 0.000 0.697 236 A CB 1.378 20.216 19.000 -0.270 0.000 1.265 236 A HN 0.940 nan 8.150 nan 0.000 0.407 237 I N 1.869 122.458 120.570 0.032 0.000 2.392 237 I HA 0.565 4.736 4.170 0.002 0.000 0.295 237 I C -0.922 175.293 176.117 0.164 0.000 0.985 237 I CA -0.784 60.568 61.300 0.087 0.000 1.221 237 I CB 1.735 39.786 38.000 0.084 0.000 1.366 237 I HN 0.535 nan 8.210 nan 0.000 0.467 238 L N 5.823 127.112 121.223 0.111 0.000 2.611 238 L HA 0.435 4.776 4.340 0.002 0.000 0.263 238 L C -1.020 175.838 176.870 -0.019 0.000 0.969 238 L CA -0.272 54.608 54.840 0.066 0.000 0.894 238 L CB 1.130 43.198 42.059 0.016 0.000 1.229 238 L HN 0.417 nan 8.230 nan 0.000 0.416 239 D N 2.160 122.550 120.400 -0.016 0.000 2.443 239 D HA -0.016 4.625 4.640 0.002 0.000 0.234 239 D C 1.466 177.720 176.300 -0.076 0.000 1.172 239 D CA 0.777 54.759 54.000 -0.031 0.000 0.878 239 D CB 0.694 41.499 40.800 0.008 0.000 1.204 239 D HN 0.784 nan 8.370 nan 0.000 0.453 240 C N 0.139 119.396 119.300 -0.071 0.000 2.419 240 C HA -0.089 4.372 4.460 0.002 0.000 0.283 240 C C 1.432 176.349 174.990 -0.122 0.000 1.373 240 C CA 0.472 59.434 59.018 -0.093 0.000 1.781 240 C CB -0.669 27.033 27.740 -0.063 0.000 1.886 240 C HN 0.674 nan 8.230 nan 0.000 0.520 241 D N -0.474 119.845 120.400 -0.135 0.000 2.340 241 D HA 0.038 4.679 4.640 0.002 0.000 0.217 241 D C 0.582 176.743 176.300 -0.232 0.000 1.081 241 D CA 0.154 54.035 54.000 -0.198 0.000 0.842 241 D CB -0.252 40.381 40.800 -0.279 0.000 0.934 241 D HN 0.377 nan 8.370 nan 0.000 0.511 242 M N 1.807 121.294 119.600 -0.188 0.000 2.495 242 M HA 0.403 4.884 4.480 0.002 0.000 0.346 242 M C -0.276 175.863 176.300 -0.269 0.000 1.251 242 M CA -0.867 54.320 55.300 -0.188 0.000 1.249 242 M CB 0.698 33.216 32.600 -0.137 0.000 1.229 242 M HN -0.029 nan 8.290 nan 0.000 0.450 243 A N 6.659 129.343 122.820 -0.227 0.000 2.444 243 A HA 0.513 4.834 4.320 0.002 0.000 0.273 243 A C -2.126 175.288 177.584 -0.283 0.000 1.136 243 A CA -0.869 51.016 52.037 -0.254 0.000 0.799 243 A CB -0.508 18.357 19.000 -0.226 0.000 1.081 243 A HN 0.417 nan 8.150 nan 0.000 0.509 244 P HA 0.122 nan 4.420 nan 0.000 0.282 244 P C -0.492 176.684 177.300 -0.206 0.000 1.249 244 P CA -0.571 62.187 63.100 -0.570 0.000 0.806 244 P CB 1.023 32.099 31.700 -1.040 0.000 0.984 245 N N 3.073 121.715 118.700 -0.096 0.000 2.381 245 N HA 0.089 4.830 4.740 0.002 0.000 0.254 245 N C -1.953 173.592 175.510 0.058 0.000 1.264 245 N CA -1.392 51.689 53.050 0.052 0.000 0.942 245 N CB -0.087 38.444 38.487 0.073 0.000 1.190 245 N HN 0.120 nan 8.380 nan 0.000 0.495 246 P HA 0.027 nan 4.420 nan 0.000 0.225 246 P C 0.516 177.848 177.300 0.054 0.000 1.148 246 P CA 1.091 64.227 63.100 0.061 0.000 0.779 246 P CB 0.177 31.913 31.700 0.060 0.000 0.780 247 L N -3.703 117.551 121.223 0.052 0.000 3.110 247 L HA 0.250 4.591 4.340 0.002 0.000 0.266 247 L C 1.270 178.136 176.870 -0.006 0.000 1.257 247 L CA -0.420 54.429 54.840 0.015 0.000 1.038 247 L CB -0.111 41.943 42.059 -0.008 0.000 1.395 247 L HN 0.040 nan 8.230 nan 0.000 0.566 248 W N 0.775 121.968 121.300 -0.177 0.000 2.381 248 W HA -0.162 4.499 4.660 0.002 0.000 0.321 248 W C 2.026 178.392 176.519 -0.254 0.000 1.196 248 W CA 1.726 58.919 57.345 -0.254 0.000 1.304 248 W CB -0.244 29.105 29.460 -0.185 0.000 1.166 248 W HN -0.116 nan 8.180 nan 0.000 0.473 249 V N 0.935 120.824 119.914 -0.043 0.000 2.282 249 V HA -0.383 3.738 4.120 0.002 0.000 0.249 249 V C 2.325 178.271 176.094 -0.246 0.000 1.057 249 V CA 2.516 64.674 62.300 -0.238 0.000 1.032 249 V CB -1.385 30.255 31.823 -0.305 0.000 0.645 249 V HN 0.309 nan 8.190 nan 0.000 0.447 250 Q N 0.497 120.215 119.800 -0.137 0.000 2.050 250 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 250 Q C 2.312 178.222 176.000 -0.150 0.000 0.980 250 Q CA 2.401 58.169 55.803 -0.058 0.000 0.840 250 Q CB -0.608 28.131 28.738 0.001 0.000 0.898 250 Q HN 0.608 nan 8.270 nan 0.000 0.424 251 S N -0.546 115.010 115.700 -0.240 0.000 2.399 251 S HA -0.116 4.355 4.470 0.002 0.000 0.231 251 S C 1.363 175.756 174.600 -0.344 0.000 1.022 251 S CA 1.075 59.096 58.200 -0.298 0.000 0.983 251 S CB -0.371 62.603 63.200 -0.376 0.000 0.803 251 S HN 0.413 nan 8.310 nan 0.000 0.480 252 Y N 1.254 121.309 120.300 -0.409 0.000 2.138 252 Y HA 0.103 4.655 4.550 0.002 0.000 0.286 252 Y C 2.526 178.150 175.900 -0.460 0.000 1.115 252 Y CA 0.490 58.324 58.100 -0.444 0.000 1.105 252 Y CB -0.791 37.322 38.460 -0.579 0.000 1.004 252 Y HN 0.138 nan 8.280 nan 0.000 0.494 253 M N 0.252 119.591 119.600 -0.435 0.000 2.195 253 M HA -0.239 4.242 4.480 0.002 0.000 0.260 253 M C 1.849 177.744 176.300 -0.675 0.000 1.066 253 M CA 1.406 56.188 55.300 -0.864 0.000 1.089 253 M CB -1.266 30.293 32.600 -1.737 0.000 1.377 253 M HN 0.400 nan 8.290 nan 0.000 0.411 254 E N 0.131 120.125 120.200 -0.344 0.000 2.085 254 E HA -0.175 4.176 4.350 0.002 0.000 0.194 254 E C 2.142 178.668 176.600 -0.123 0.000 0.994 254 E CA 1.133 57.469 56.400 -0.107 0.000 0.801 254 E CB -0.098 29.570 29.700 -0.052 0.000 0.743 254 E HN 0.464 nan 8.360 nan 0.000 0.453 255 L N 0.223 121.355 121.223 -0.152 0.000 2.102 255 L HA -0.110 4.231 4.340 0.002 0.000 0.202 255 L C 2.367 179.161 176.870 -0.126 0.000 1.076 255 L CA 0.558 55.326 54.840 -0.120 0.000 0.761 255 L CB -0.238 41.755 42.059 -0.110 0.000 0.921 255 L HN 0.121 nan 8.230 nan 0.000 0.444 256 L N -0.196 120.919 121.223 -0.180 0.000 2.131 256 L HA -0.194 4.148 4.340 0.002 0.000 0.210 256 L C 2.857 179.612 176.870 -0.192 0.000 1.092 256 L CA 1.018 55.760 54.840 -0.164 0.000 0.759 256 L CB -0.863 41.025 42.059 -0.285 0.000 0.903 256 L HN 0.255 nan 8.230 nan 0.000 0.435 257 A N 0.314 122.971 122.820 -0.271 0.000 1.940 257 A HA -0.171 4.150 4.320 0.002 0.000 0.219 257 A C 2.361 179.910 177.584 -0.057 0.000 1.176 257 A CA 2.054 53.990 52.037 -0.168 0.000 0.631 257 A CB -0.837 18.108 19.000 -0.091 0.000 0.814 257 A HN 0.347 nan 8.150 nan 0.000 0.446 258 V N -2.930 116.952 119.914 -0.053 0.000 2.488 258 V HA 0.123 4.245 4.120 0.002 0.000 0.246 258 V C 0.410 176.494 176.094 -0.016 0.000 1.046 258 V CA 1.678 63.961 62.300 -0.028 0.000 1.053 258 V CB -0.215 31.590 31.823 -0.031 0.000 0.679 258 V HN 0.427 nan 8.190 nan 0.000 0.458 259 D N 0.637 121.033 120.400 -0.008 0.000 2.452 259 D HA 0.162 4.803 4.640 0.002 0.000 0.226 259 D C -0.294 176.053 176.300 0.078 0.000 1.366 259 D CA 0.019 54.031 54.000 0.020 0.000 0.986 259 D CB 1.340 42.134 40.800 -0.010 0.000 1.420 259 D HN 0.452 nan 8.370 nan 0.000 0.583 260 D N 2.055 122.538 120.400 0.137 0.000 2.323 260 D HA -0.018 4.623 4.640 0.002 0.000 0.239 260 D C 0.106 176.593 176.300 0.312 0.000 1.129 260 D CA -0.091 54.053 54.000 0.241 0.000 0.865 260 D CB 0.114 41.057 40.800 0.240 0.000 0.913 260 D HN 0.103 nan 8.370 nan 0.000 0.517 261 N N 0.131 118.994 118.700 0.271 0.000 2.230 261 N HA 0.051 4.792 4.740 0.002 0.000 0.202 261 N C -0.470 175.238 175.510 0.330 0.000 1.119 261 N CA -0.010 53.305 53.050 0.441 0.000 0.851 261 N CB 1.712 40.383 38.487 0.306 0.000 0.990 261 N HN 0.183 nan 8.380 nan 0.000 0.497 262 V N 0.180 120.178 119.914 0.140 0.000 2.531 262 V HA 0.770 4.892 4.120 0.002 0.000 0.301 262 V C -0.647 175.352 176.094 -0.158 0.000 1.034 262 V CA -0.895 61.382 62.300 -0.039 0.000 0.865 262 V CB 1.214 32.990 31.823 -0.079 0.000 0.995 262 V HN 0.101 nan 8.190 nan 0.000 0.424 263 A N 7.100 129.656 122.820 -0.441 0.000 2.371 263 A HA 0.773 5.095 4.320 0.002 0.000 0.257 263 A C -0.479 177.046 177.584 -0.099 0.000 1.089 263 A CA -0.403 51.425 52.037 -0.347 0.000 0.794 263 A CB 0.352 18.816 19.000 -0.893 0.000 1.029 263 A HN 1.004 nan 8.150 nan 0.000 0.488 264 L N 2.187 123.471 121.223 0.102 0.000 2.341 264 L HA 0.526 4.867 4.340 0.002 0.000 0.278 264 L C -0.720 176.335 176.870 0.309 0.000 1.005 264 L CA -0.248 54.685 54.840 0.154 0.000 0.818 264 L CB 1.597 43.754 42.059 0.162 0.000 1.259 264 L HN 0.568 nan 8.230 nan 0.000 0.418 265 I N 1.773 122.499 120.570 0.261 0.000 2.404 265 I HA 0.484 4.656 4.170 0.002 0.000 0.293 265 I C 0.485 176.656 176.117 0.090 0.000 0.992 265 I CA -0.342 61.105 61.300 0.245 0.000 1.149 265 I CB 1.960 40.134 38.000 0.289 0.000 1.315 265 I HN 0.632 nan 8.210 nan 0.000 0.446 266 G N 6.736 115.637 108.800 0.170 0.000 2.372 266 G HA2 0.612 4.573 3.960 0.002 0.000 0.323 266 G HA3 0.612 4.573 3.960 0.002 0.000 0.323 266 G C -2.749 172.180 174.900 0.050 0.000 1.152 266 G CA -1.301 43.843 45.100 0.072 0.000 0.906 266 G HN 0.293 nan 8.290 nan 0.000 0.460 267 P HA 0.282 nan 4.420 nan 0.000 0.274 267 P C -0.586 176.693 177.300 -0.035 0.000 1.237 267 P CA -0.327 62.796 63.100 0.038 0.000 0.793 267 P CB 1.396 33.103 31.700 0.012 0.000 0.977 268 R N 0.117 120.588 120.500 -0.050 0.000 2.854 268 R HA 0.751 5.092 4.340 0.002 0.000 0.271 268 R C -0.511 175.658 176.300 -0.218 0.000 0.994 268 R CA -1.079 54.912 56.100 -0.183 0.000 0.945 268 R CB 2.168 32.351 30.300 -0.194 0.000 1.194 268 R HN 0.272 nan 8.270 nan 0.000 0.476 269 K N 0.506 120.732 120.400 -0.290 0.000 2.349 269 K HA 0.425 4.746 4.320 0.002 0.000 0.243 269 K C -1.370 175.068 176.600 -0.270 0.000 1.058 269 K CA -0.941 55.291 56.287 -0.091 0.000 0.871 269 K CB 1.786 34.414 32.500 0.213 0.000 1.337 269 K HN 0.431 nan 8.250 nan 0.000 0.469 270 Y N 0.353 120.795 120.300 0.236 0.000 2.446 270 Y HA 0.605 5.156 4.550 0.002 0.000 0.345 270 Y C -0.090 175.920 175.900 0.183 0.000 0.984 270 Y CA -0.789 57.442 58.100 0.218 0.000 1.058 270 Y CB 1.541 40.101 38.460 0.166 0.000 1.220 270 Y HN 0.247 nan 8.280 nan 0.000 0.455 271 I N 1.091 121.827 120.570 0.277 0.000 2.984 271 I HA 0.177 4.348 4.170 0.002 0.000 0.303 271 I C -1.716 174.492 176.117 0.152 0.000 1.381 271 I CA -0.833 60.565 61.300 0.163 0.000 0.988 271 I CB 2.764 40.795 38.000 0.053 0.000 1.307 271 I HN 0.513 nan 8.210 nan 0.000 0.460 272 D N 1.384 121.865 120.400 0.135 0.000 2.349 272 D HA 0.268 4.909 4.640 0.002 0.000 0.232 272 D C 0.212 176.617 176.300 0.174 0.000 1.071 272 D CA -0.006 54.076 54.000 0.137 0.000 0.832 272 D CB 1.566 42.438 40.800 0.119 0.000 1.086 272 D HN 0.482 nan 8.370 nan 0.000 0.504 273 T N 1.504 116.164 114.554 0.177 0.000 3.105 273 T HA 0.060 4.412 4.350 0.002 0.000 0.253 273 T C 1.558 176.412 174.700 0.256 0.000 1.047 273 T CA 0.210 62.476 62.100 0.275 0.000 0.944 273 T CB -0.033 68.959 68.868 0.207 0.000 1.016 273 T HN 0.302 nan 8.240 nan 0.000 0.544 274 S N 1.682 117.478 115.700 0.159 0.000 2.374 274 S HA -0.052 4.419 4.470 0.002 0.000 0.227 274 S C 1.526 176.149 174.600 0.037 0.000 1.037 274 S CA 1.065 59.320 58.200 0.092 0.000 1.024 274 S CB -0.062 63.175 63.200 0.062 0.000 0.861 274 S HN 0.376 nan 8.310 nan 0.000 0.456 275 K N 1.854 122.241 120.400 -0.021 0.000 2.708 275 K HA 0.205 4.526 4.320 0.002 0.000 0.219 275 K C -0.478 175.742 176.600 -0.634 0.000 1.068 275 K CA 0.198 56.326 56.287 -0.266 0.000 1.212 275 K CB -0.242 32.074 32.500 -0.306 0.000 0.978 275 K HN 0.491 nan 8.250 nan 0.000 0.475 276 H N -0.508 118.571 119.070 0.016 0.000 3.042 276 H HA 0.096 4.653 4.556 0.002 0.000 0.345 276 H C 0.113 175.476 175.328 0.058 0.000 1.052 276 H CA -0.599 55.418 56.048 -0.052 0.000 1.311 276 H CB 1.727 31.409 29.762 -0.134 0.000 1.810 276 H HN 0.096 nan 8.280 nan 0.000 0.505 277 T N -1.028 113.572 114.554 0.076 0.000 2.849 277 T HA 0.122 4.473 4.350 0.002 0.000 0.276 277 T C 1.501 176.341 174.700 0.234 0.000 0.971 277 T CA -0.515 61.647 62.100 0.103 0.000 0.949 277 T CB 0.655 69.478 68.868 -0.077 0.000 1.093 277 T HN 0.586 nan 8.240 nan 0.000 0.545 278 Y N 0.139 120.585 120.300 0.243 0.000 2.293 278 Y HA 0.147 4.698 4.550 0.002 0.000 0.291 278 Y C 1.973 178.010 175.900 0.229 0.000 1.137 278 Y CA 0.667 58.973 58.100 0.344 0.000 1.202 278 Y CB -1.207 37.441 38.460 0.313 0.000 0.990 278 Y HN 0.448 nan 8.280 nan 0.000 0.537 279 L N 0.610 121.694 121.223 -0.231 0.000 2.081 279 L HA -0.233 4.108 4.340 0.002 0.000 0.212 279 L C 2.013 178.844 176.870 -0.066 0.000 1.080 279 L CA 1.647 56.369 54.840 -0.196 0.000 0.754 279 L CB -0.702 41.149 42.059 -0.347 0.000 0.893 279 L HN 0.219 nan 8.230 nan 0.000 0.433 280 D N 0.150 120.463 120.400 -0.145 0.000 2.104 280 D HA -0.185 4.456 4.640 0.002 0.000 0.194 280 D C 2.046 178.180 176.300 -0.277 0.000 0.994 280 D CA 1.530 55.368 54.000 -0.270 0.000 0.830 280 D CB -0.384 40.149 40.800 -0.445 0.000 0.959 280 D HN 0.251 nan 8.370 nan 0.000 0.452 281 F N 0.616 120.610 119.950 0.073 0.000 2.293 281 F HA 0.033 4.561 4.527 0.002 0.000 0.300 281 F C 2.363 178.213 175.800 0.083 0.000 1.086 281 F CA 0.335 58.371 58.000 0.060 0.000 1.375 281 F CB -0.610 38.434 39.000 0.073 0.000 1.045 281 F HN -0.078 nan 8.300 nan 0.000 0.516 282 L N -0.380 120.999 121.223 0.260 0.000 2.056 282 L HA -0.198 4.143 4.340 0.002 0.000 0.207 282 L C 2.566 179.503 176.870 0.113 0.000 1.078 282 L CA 1.721 56.679 54.840 0.196 0.000 0.749 282 L CB -0.842 41.334 42.059 0.194 0.000 0.901 282 L HN 0.241 nan 8.230 nan 0.000 0.433 283 S N -1.268 114.471 115.700 0.064 0.000 2.478 283 S HA -0.055 4.416 4.470 0.002 0.000 0.222 283 S C 0.996 175.614 174.600 0.030 0.000 1.008 283 S CA -0.110 58.110 58.200 0.034 0.000 0.928 283 S CB -0.057 63.146 63.200 0.005 0.000 0.781 283 S HN 0.474 nan 8.310 nan 0.000 0.518 284 Q N 2.281 122.098 119.800 0.030 0.000 2.788 284 Q HA 0.254 4.595 4.340 0.002 0.000 0.285 284 Q C -0.855 175.187 176.000 0.069 0.000 1.063 284 Q CA -0.374 55.444 55.803 0.024 0.000 0.958 284 Q CB 0.607 29.331 28.738 -0.025 0.000 1.211 284 Q HN 0.561 nan 8.270 nan 0.000 0.478 285 K N 0.061 120.510 120.400 0.081 0.000 2.408 285 K HA 0.131 4.452 4.320 0.002 0.000 0.231 285 K C 0.336 176.985 176.600 0.082 0.000 1.261 285 K CA 0.138 56.485 56.287 0.100 0.000 1.193 285 K CB 0.175 32.730 32.500 0.092 0.000 1.431 285 K HN 0.283 nan 8.250 nan 0.000 0.243 286 S N 0.649 116.399 115.700 0.084 0.000 2.132 286 S HA -0.089 4.383 4.470 0.002 0.000 0.218 286 S C 0.660 175.288 174.600 0.047 0.000 0.862 286 S CA -0.272 57.964 58.200 0.060 0.000 1.672 286 S CB -0.334 62.890 63.200 0.041 0.000 1.219 286 S HN 0.457 nan 8.310 nan 0.000 0.560 287 L N 2.190 123.452 121.223 0.066 0.000 2.263 287 L HA 0.172 4.514 4.340 0.002 0.000 0.216 287 L C 1.647 178.537 176.870 0.034 0.000 1.111 287 L CA 1.805 56.662 54.840 0.028 0.000 0.773 287 L CB -0.583 41.457 42.059 -0.032 0.000 0.906 287 L HN 0.577 nan 8.230 nan 0.000 0.439 288 I N -0.093 120.513 120.570 0.060 0.000 2.439 288 I HA -0.225 3.946 4.170 0.002 0.000 0.251 288 I C 1.793 177.728 176.117 -0.303 0.000 1.139 288 I CA 1.423 62.654 61.300 -0.114 0.000 1.438 288 I CB -0.485 37.493 38.000 -0.037 0.000 1.085 288 I HN 0.426 nan 8.210 nan 0.000 0.427 289 N N -0.196 118.450 118.700 -0.090 0.000 2.370 289 N HA -0.012 4.729 4.740 0.002 0.000 0.198 289 N C 0.981 176.446 175.510 -0.074 0.000 1.156 289 N CA 0.173 53.198 53.050 -0.041 0.000 0.839 289 N CB 0.260 38.786 38.487 0.064 0.000 0.989 289 N HN 0.519 nan 8.380 nan 0.000 0.468 290 E N 0.495 120.625 120.200 -0.117 0.000 2.357 290 E HA 0.170 4.521 4.350 0.002 0.000 0.202 290 E C 0.192 176.742 176.600 -0.084 0.000 0.855 290 E CA -0.187 56.170 56.400 -0.072 0.000 1.048 290 E CB 0.634 30.309 29.700 -0.042 0.000 1.037 290 E HN 0.163 nan 8.360 nan 0.000 0.499 291 I N 5.198 125.697 120.570 -0.118 0.000 2.919 291 I HA -0.104 4.067 4.170 0.002 0.000 0.303 291 I C -1.313 174.768 176.117 -0.060 0.000 1.221 291 I CA -0.958 60.298 61.300 -0.073 0.000 1.444 291 I CB -0.246 37.705 38.000 -0.081 0.000 1.331 291 I HN 0.101 nan 8.210 nan 0.000 0.572 292 P HA 0.029 nan 4.420 nan 0.000 0.286 292 P C -0.216 177.119 177.300 0.057 0.000 1.394 292 P CA 0.660 63.779 63.100 0.032 0.000 0.763 292 P CB 0.477 32.205 31.700 0.047 0.000 1.632 310 V N -0.149 119.823 119.914 0.097 0.000 2.656 310 V HA 0.693 4.814 4.120 0.002 0.000 0.307 310 V C -0.359 175.923 176.094 0.313 0.000 1.051 310 V CA -0.966 61.474 62.300 0.233 0.000 0.893 310 V CB 1.827 33.741 31.823 0.152 0.000 0.999 310 V HN 0.772 nan 8.190 nan 0.000 0.426 311 D N 5.737 126.359 120.400 0.370 0.000 2.376 311 D HA -0.065 4.577 4.640 0.002 0.000 0.278 311 D C 1.388 177.767 176.300 0.132 0.000 1.384 311 D CA -0.078 54.092 54.000 0.283 0.000 1.033 311 D CB 0.265 41.150 40.800 0.142 0.000 1.102 311 D HN 0.827 nan 8.370 nan 0.000 0.530 312 W N 5.045 126.424 121.300 0.131 0.000 2.279 312 W HA -0.317 4.344 4.660 0.002 0.000 0.298 312 W C 0.912 177.494 176.519 0.105 0.000 1.228 312 W CA 0.615 58.017 57.345 0.095 0.000 1.230 312 W CB -0.744 28.770 29.460 0.091 0.000 1.138 312 W HN 0.377 nan 8.180 nan 0.000 0.532 313 R N 0.642 120.552 120.500 -0.983 0.000 2.090 313 R HA -0.050 4.292 4.340 0.002 0.000 0.228 313 R C 2.481 178.261 176.300 -0.866 0.000 1.110 313 R CA 1.856 57.244 56.100 -1.188 0.000 0.973 313 R CB -0.663 28.831 30.300 -1.344 0.000 0.869 313 R HN 0.213 nan 8.270 nan 0.000 0.440 314 I N 1.067 121.449 120.570 -0.313 0.000 2.181 314 I HA -0.353 3.818 4.170 0.002 0.000 0.247 314 I C 2.472 178.586 176.117 -0.004 0.000 1.081 314 I CA 1.479 62.815 61.300 0.060 0.000 1.340 314 I CB -0.337 37.735 38.000 0.120 0.000 1.036 314 I HN 0.194 nan 8.210 nan 0.000 0.417 315 E N 0.554 120.699 120.200 -0.092 0.000 2.028 315 E HA -0.213 4.138 4.350 0.002 0.000 0.191 315 E C 2.218 178.732 176.600 -0.144 0.000 0.988 315 E CA 1.508 57.847 56.400 -0.102 0.000 0.799 315 E CB -0.290 29.323 29.700 -0.145 0.000 0.755 315 E HN 0.436 nan 8.360 nan 0.000 0.447 316 H N -0.735 118.215 119.070 -0.199 0.000 2.431 316 H HA -0.184 4.373 4.556 0.002 0.000 0.297 316 H C 1.918 177.055 175.328 -0.318 0.000 1.115 316 H CA 1.520 57.400 56.048 -0.279 0.000 1.277 316 H CB -0.292 29.245 29.762 -0.374 0.000 1.372 316 H HN 0.217 nan 8.280 nan 0.000 0.516 317 F N 1.487 121.364 119.950 -0.121 0.000 2.060 317 F HA -0.157 4.371 4.527 0.002 0.000 0.295 317 F C 2.602 178.352 175.800 -0.083 0.000 1.120 317 F CA 1.351 59.262 58.000 -0.148 0.000 1.205 317 F CB -0.485 38.447 39.000 -0.114 0.000 0.986 317 F HN 0.186 nan 8.300 nan 0.000 0.470 318 K N 0.046 120.538 120.400 0.153 0.000 2.148 318 K HA -0.153 4.168 4.320 0.002 0.000 0.204 318 K C 1.441 178.068 176.600 0.045 0.000 1.050 318 K CA 1.863 58.198 56.287 0.080 0.000 0.942 318 K CB -0.736 31.799 32.500 0.058 0.000 0.724 318 K HN 0.173 nan 8.250 nan 0.000 0.446 319 N N 1.132 119.848 118.700 0.026 0.000 2.381 319 N HA -0.085 4.657 4.740 0.002 0.000 0.182 319 N C 0.827 176.347 175.510 0.016 0.000 1.025 319 N CA 1.666 54.724 53.050 0.013 0.000 0.888 319 N CB 0.098 38.584 38.487 -0.002 0.000 0.965 319 N HN 0.532 nan 8.380 nan 0.000 0.438 320 T N -3.141 111.422 114.554 0.016 0.000 3.215 320 T HA 0.142 4.493 4.350 0.002 0.000 0.271 320 T C -0.016 174.703 174.700 0.032 0.000 1.012 320 T CA -0.424 61.682 62.100 0.009 0.000 0.899 320 T CB 0.008 68.855 68.868 -0.035 0.000 1.089 320 T HN -0.010 nan 8.240 nan 0.000 0.552 321 D N 3.020 123.444 120.400 0.041 0.000 2.697 321 D HA -0.225 4.416 4.640 0.002 0.000 0.235 321 D C -0.341 176.017 176.300 0.097 0.000 1.167 321 D CA 0.858 54.888 54.000 0.050 0.000 0.656 321 D CB -2.082 38.730 40.800 0.019 0.000 1.025 321 D HN 0.626 nan 8.370 nan 0.000 0.419 322 N N 0.216 118.978 118.700 0.103 0.000 2.726 322 N HA -0.236 4.505 4.740 0.002 0.000 0.253 322 N C 1.226 176.852 175.510 0.193 0.000 1.059 322 N CA 1.005 54.118 53.050 0.105 0.000 0.701 322 N CB -1.234 37.305 38.487 0.086 0.000 0.899 322 N HN 0.687 nan 8.380 nan 0.000 0.548 323 L N -2.883 118.427 121.223 0.144 0.000 5.279 323 L HA -0.387 3.954 4.340 0.002 0.000 0.428 323 L C 2.003 178.987 176.870 0.189 0.000 0.974 323 L CA 1.866 56.781 54.840 0.124 0.000 1.338 323 L CB -0.959 41.205 42.059 0.175 0.000 1.740 323 L HN 0.456 nan 8.230 nan 0.000 0.657 324 R N 0.449 121.072 120.500 0.204 0.000 2.226 324 R HA -0.164 4.178 4.340 0.002 0.000 0.246 324 R C 1.224 177.525 176.300 0.001 0.000 1.161 324 R CA 1.323 57.410 56.100 -0.022 0.000 0.997 324 R CB 0.044 30.190 30.300 -0.257 0.000 0.870 324 R HN 0.364 nan 8.270 nan 0.000 0.465 325 L N -0.653 120.584 121.223 0.025 0.000 2.910 325 L HA 0.159 4.501 4.340 0.002 0.000 0.252 325 L C 0.196 177.079 176.870 0.023 0.000 1.195 325 L CA -0.003 54.850 54.840 0.021 0.000 1.003 325 L CB -0.349 41.715 42.059 0.009 0.000 1.328 325 L HN 0.095 nan 8.230 nan 0.000 0.540 326 C N 0.743 120.056 119.300 0.022 0.000 2.401 326 C HA 0.361 4.822 4.460 0.002 0.000 0.365 326 C C 1.673 176.669 174.990 0.009 0.000 1.250 326 C CA -0.317 58.684 59.018 -0.028 0.000 2.131 326 C CB 0.546 28.221 27.740 -0.109 0.000 2.445 326 C HN 0.419 nan 8.230 nan 0.000 0.550 327 N N 1.101 119.787 118.700 -0.023 0.000 2.184 327 N HA 0.079 4.821 4.740 0.002 0.000 0.206 327 N C 0.358 175.802 175.510 -0.110 0.000 1.151 327 N CA 0.413 53.498 53.050 0.059 0.000 0.878 327 N CB 0.554 39.141 38.487 0.168 0.000 1.014 327 N HN 0.893 nan 8.380 nan 0.000 0.512 328 T N -2.072 112.245 114.554 -0.396 0.000 3.533 328 T HA 0.221 4.572 4.350 0.002 0.000 0.275 328 T C -1.904 172.150 174.700 -1.077 0.000 1.000 328 T CA -0.993 60.527 62.100 -0.967 0.000 1.015 328 T CB 1.239 69.370 68.868 -1.229 0.000 1.153 328 T HN -0.117 nan 8.240 nan 0.000 0.504 329 P HA -0.196 nan 4.420 nan 0.000 0.218 329 P C 1.429 178.297 177.300 -0.720 0.000 1.146 329 P CA 1.127 63.923 63.100 -0.507 0.000 0.820 329 P CB -0.386 31.040 31.700 -0.457 0.000 0.778 330 F N -0.030 119.415 119.950 -0.842 0.000 2.451 330 F HA 0.084 4.613 4.527 0.002 0.000 0.299 330 F C 2.189 177.885 175.800 -0.175 0.000 1.101 330 F CA 0.182 57.832 58.000 -0.583 0.000 1.436 330 F CB -1.576 37.169 39.000 -0.423 0.000 1.074 330 F HN -0.258 nan 8.300 nan 0.000 0.553 331 R N -0.134 119.947 120.500 -0.699 0.000 2.235 331 R HA -0.014 4.327 4.340 0.002 0.000 0.213 331 R C 0.575 176.524 176.300 -0.585 0.000 1.059 331 R CA 1.011 56.754 56.100 -0.595 0.000 0.997 331 R CB -0.435 29.236 30.300 -1.047 0.000 0.884 331 R HN 0.382 nan 8.270 nan 0.000 0.462 332 F N -1.593 118.314 119.950 -0.072 0.000 2.639 332 F HA 0.174 4.703 4.527 0.002 0.000 0.302 332 F C 0.462 176.413 175.800 0.251 0.000 1.097 332 F CA -0.607 57.404 58.000 0.019 0.000 1.294 332 F CB 0.162 39.125 39.000 -0.062 0.000 1.027 332 F HN -0.147 nan 8.300 nan 0.000 0.550 333 F N 1.645 121.718 119.950 0.204 0.000 2.640 333 F HA 0.285 4.813 4.527 0.002 0.000 0.354 333 F C 0.735 176.708 175.800 0.288 0.000 1.213 333 F CA -0.478 57.692 58.000 0.283 0.000 1.314 333 F CB -0.302 38.872 39.000 0.289 0.000 1.679 333 F HN -0.232 nan 8.300 nan 0.000 0.622 334 S N 1.851 117.648 115.700 0.161 0.000 2.533 334 S HA 0.081 4.552 4.470 0.002 0.000 0.282 334 S C 1.321 175.908 174.600 -0.021 0.000 1.304 334 S CA 0.046 58.314 58.200 0.112 0.000 1.063 334 S CB 1.273 64.564 63.200 0.153 0.000 0.881 334 S HN 0.764 nan 8.310 nan 0.000 0.493 335 G N 2.232 111.058 108.800 0.044 0.000 2.882 335 G HA2 0.122 4.083 3.960 0.002 0.000 0.206 335 G HA3 0.122 4.083 3.960 0.002 0.000 0.206 335 G C 1.044 175.962 174.900 0.029 0.000 1.155 335 G CA 0.198 45.316 45.100 0.030 0.000 0.800 335 G HN 0.771 nan 8.290 nan 0.000 0.524 336 G N -0.260 108.577 108.800 0.062 0.000 2.683 336 G HA2 0.095 4.057 3.960 0.002 0.000 0.213 336 G HA3 0.095 4.057 3.960 0.002 0.000 0.213 336 G C 0.432 175.394 174.900 0.103 0.000 1.142 336 G CA 0.131 45.280 45.100 0.082 0.000 0.793 336 G HN 0.443 nan 8.290 nan 0.000 0.534 337 N N -0.405 118.374 118.700 0.131 0.000 3.112 337 N HA 0.273 5.014 4.740 0.002 0.000 0.231 337 N C -1.111 174.547 175.510 0.247 0.000 1.385 337 N CA -0.225 52.985 53.050 0.267 0.000 0.790 337 N CB 0.843 39.504 38.487 0.290 0.000 1.563 337 N HN 0.309 nan 8.380 nan 0.000 0.613 338 V N -0.240 119.771 119.914 0.160 0.000 3.147 338 V HA 1.073 5.194 4.120 0.002 0.000 0.306 338 V C -0.880 175.100 176.094 -0.189 0.000 1.209 338 V CA -0.847 61.480 62.300 0.046 0.000 1.023 338 V CB 1.322 33.067 31.823 -0.131 0.000 1.059 338 V HN 0.693 nan 8.190 nan 0.000 0.435 339 A N 2.384 124.971 122.820 -0.389 0.000 2.475 339 A HA 1.099 5.420 4.320 0.002 0.000 0.301 339 A C -1.084 176.459 177.584 -0.068 0.000 1.059 339 A CA -0.523 51.127 52.037 -0.644 0.000 0.710 339 A CB 1.773 19.785 19.000 -1.646 0.000 1.288 339 A HN 2.275 nan 8.150 nan 0.000 0.408 340 F N -1.361 118.542 119.950 -0.078 0.000 2.770 340 F HA 0.737 5.265 4.527 0.002 0.000 0.313 340 F C -0.086 175.803 175.800 0.149 0.000 1.154 340 F CA -0.804 57.229 58.000 0.054 0.000 0.923 340 F CB 0.879 39.917 39.000 0.064 0.000 1.301 340 F HN 0.947 nan 8.300 nan 0.000 0.449 341 A N 1.814 124.905 122.820 0.451 0.000 2.492 341 A HA 0.262 4.584 4.320 0.002 0.000 0.254 341 A C 1.197 178.890 177.584 0.183 0.000 1.091 341 A CA -0.127 51.995 52.037 0.143 0.000 0.768 341 A CB 0.405 19.465 19.000 0.100 0.000 1.028 341 A HN 0.969 nan 8.150 nan 0.000 0.498 342 K N 2.009 122.376 120.400 -0.056 0.000 2.360 342 K HA -0.185 4.136 4.320 0.002 0.000 0.201 342 K C 1.752 178.412 176.600 0.102 0.000 1.046 342 K CA 1.832 58.142 56.287 0.038 0.000 0.940 342 K CB -0.103 32.401 32.500 0.007 0.000 0.748 342 K HN 0.839 nan 8.250 nan 0.000 0.465 343 K N -1.231 119.156 120.400 -0.021 0.000 2.360 343 K HA -0.155 4.166 4.320 0.002 0.000 0.201 343 K C 1.283 177.815 176.600 -0.113 0.000 1.046 343 K CA 1.218 57.459 56.287 -0.076 0.000 0.945 343 K CB -0.280 32.041 32.500 -0.297 0.000 0.750 343 K HN 0.232 nan 8.250 nan 0.000 0.464 344 W N 1.316 122.628 121.300 0.019 0.000 2.518 344 W HA 0.144 4.805 4.660 0.002 0.000 0.273 344 W C 1.657 178.083 176.519 -0.155 0.000 1.247 344 W CA -0.040 57.257 57.345 -0.080 0.000 1.288 344 W CB 0.042 29.413 29.460 -0.147 0.000 1.107 344 W HN -0.050 nan 8.180 nan 0.000 0.586 345 L N -1.224 119.986 121.223 -0.023 0.000 2.046 345 L HA -0.202 4.139 4.340 0.002 0.000 0.208 345 L C 1.954 178.500 176.870 -0.540 0.000 1.077 345 L CA 1.301 55.813 54.840 -0.546 0.000 0.747 345 L CB -0.713 40.590 42.059 -1.259 0.000 0.896 345 L HN -0.020 nan 8.230 nan 0.000 0.432 346 F N -0.613 119.296 119.950 -0.068 0.000 2.293 346 F HA -0.029 4.499 4.527 0.002 0.000 0.297 346 F C 2.646 178.468 175.800 0.037 0.000 1.089 346 F CA 0.696 58.727 58.000 0.051 0.000 1.377 346 F CB -0.292 38.737 39.000 0.049 0.000 1.051 346 F HN -0.107 nan 8.300 nan 0.000 0.511 347 R N -0.130 120.450 120.500 0.133 0.000 2.093 347 R HA 0.097 4.438 4.340 0.002 0.000 0.224 347 R C 2.017 178.382 176.300 0.109 0.000 1.101 347 R CA 1.316 57.465 56.100 0.082 0.000 0.979 347 R CB -0.595 29.686 30.300 -0.031 0.000 0.877 347 R HN 0.277 nan 8.270 nan 0.000 0.441 348 A N 0.128 123.008 122.820 0.100 0.000 2.229 348 A HA 0.408 4.729 4.320 0.002 0.000 0.211 348 A C 0.787 178.394 177.584 0.039 0.000 1.193 348 A CA 0.661 52.709 52.037 0.019 0.000 0.879 348 A CB 0.612 19.539 19.000 -0.123 0.000 0.911 348 A HN 0.423 nan 8.150 nan 0.000 0.492 349 G N -2.160 106.674 108.800 0.057 0.000 2.566 349 G HA2 -0.023 3.938 3.960 0.002 0.000 0.599 349 G HA3 -0.023 3.938 3.960 0.002 0.000 0.599 349 G C -0.634 174.332 174.900 0.110 0.000 1.292 349 G CA -0.427 44.775 45.100 0.171 0.000 0.922 349 G HN 0.568 nan 8.290 nan 0.000 0.514 350 W N -1.157 120.198 121.300 0.091 0.000 2.767 350 W HA 0.785 5.446 4.660 0.002 0.000 0.375 350 W C 0.357 176.847 176.519 -0.049 0.000 1.461 350 W CA -1.119 56.228 57.345 0.003 0.000 1.415 350 W CB 0.085 29.559 29.460 0.024 0.000 1.581 350 W HN 0.403 nan 8.180 nan 0.000 0.672 351 F N 1.912 121.906 119.950 0.074 0.000 2.538 351 F HA -0.018 4.510 4.527 0.002 0.000 0.371 351 F C 1.183 177.085 175.800 0.171 0.000 1.087 351 F CA 0.250 58.262 58.000 0.020 0.000 1.250 351 F CB 0.092 39.051 39.000 -0.069 0.000 1.110 351 F HN 0.020 nan 8.300 nan 0.000 0.570 352 D N 4.360 124.975 120.400 0.359 0.000 2.368 352 D HA -0.060 4.581 4.640 0.002 0.000 0.268 352 D C 0.743 177.298 176.300 0.425 0.000 1.298 352 D CA 0.336 54.577 54.000 0.401 0.000 0.938 352 D CB 0.381 41.509 40.800 0.546 0.000 1.101 352 D HN 0.659 nan 8.370 nan 0.000 0.509 353 E N 2.225 122.606 120.200 0.302 0.000 2.533 353 E HA -0.103 4.249 4.350 0.002 0.000 0.201 353 E C 0.917 177.658 176.600 0.235 0.000 1.097 353 E CA 0.324 56.875 56.400 0.250 0.000 0.887 353 E CB 0.370 30.182 29.700 0.187 0.000 0.855 353 E HN 0.595 nan 8.360 nan 0.000 0.540 354 E N -0.305 120.049 120.200 0.256 0.000 2.318 354 E HA -0.032 4.319 4.350 0.002 0.000 0.193 354 E C 0.086 176.786 176.600 0.167 0.000 0.998 354 E CA 0.032 56.520 56.400 0.147 0.000 0.859 354 E CB 0.135 29.844 29.700 0.015 0.000 0.812 354 E HN 0.215 nan 8.360 nan 0.000 0.492 355 F N 1.523 121.590 119.950 0.195 0.000 2.591 355 F HA -0.062 4.466 4.527 0.002 0.000 0.378 355 F C 1.827 177.775 175.800 0.248 0.000 1.181 355 F CA 0.413 58.580 58.000 0.278 0.000 1.340 355 F CB -0.035 39.103 39.000 0.230 0.000 1.749 355 F HN -0.052 nan 8.300 nan 0.000 0.662 356 T N -0.660 114.072 114.554 0.298 0.000 2.781 356 T HA -0.122 4.229 4.350 0.002 0.000 0.252 356 T C 1.329 175.846 174.700 -0.305 0.000 1.039 356 T CA 1.195 63.270 62.100 -0.040 0.000 1.147 356 T CB -0.113 68.600 68.868 -0.259 0.000 0.865 356 T HN 0.494 nan 8.240 nan 0.000 0.423 357 H N -0.749 118.161 119.070 -0.267 0.000 2.568 357 H HA 0.293 4.850 4.556 0.002 0.000 0.302 357 H C 0.684 175.493 175.328 -0.864 0.000 1.065 357 H CA -0.517 55.096 56.048 -0.725 0.000 1.140 357 H CB 0.131 29.240 29.762 -1.089 0.000 1.474 357 H HN 0.393 nan 8.280 nan 0.000 0.545 358 W N -0.026 121.263 121.300 -0.018 0.000 4.441 358 W HA 0.512 5.174 4.660 0.002 0.000 0.179 358 W C 0.612 177.172 176.519 0.068 0.000 2.822 358 W CA 0.733 58.098 57.345 0.034 0.000 2.030 358 W CB 0.071 29.562 29.460 0.051 0.000 1.760 358 W HN 0.329 nan 8.180 nan 0.000 0.574 359 G N -0.916 108.220 108.800 0.559 0.000 2.408 359 G HA2 0.319 4.280 3.960 0.002 0.000 0.682 359 G HA3 0.319 4.280 3.960 0.002 0.000 0.682 359 G C 0.312 175.418 174.900 0.345 0.000 1.303 359 G CA 0.200 45.491 45.100 0.318 0.000 0.966 359 G HN 1.246 nan 8.290 nan 0.000 0.560 360 G N -1.150 107.725 108.800 0.125 0.000 2.176 360 G HA2 -0.070 3.891 3.960 0.002 0.000 0.253 360 G HA3 -0.070 3.891 3.960 0.002 0.000 0.253 360 G C 0.954 175.708 174.900 -0.244 0.000 0.979 360 G CA 1.172 46.300 45.100 0.048 0.000 0.641 360 G HN 1.967 nan 8.290 nan 0.000 0.530 361 E N 1.294 121.167 120.200 -0.545 0.000 2.265 361 E HA 0.040 4.391 4.350 0.002 0.000 0.196 361 E C 1.581 178.146 176.600 -0.058 0.000 0.996 361 E CA 1.435 57.318 56.400 -0.862 0.000 0.832 361 E CB -0.221 29.195 29.700 -0.473 0.000 0.756 361 E HN 0.485 nan 8.360 nan 0.000 0.491 362 D N 0.999 121.488 120.400 0.149 0.000 2.091 362 D HA -0.102 4.539 4.640 0.002 0.000 0.199 362 D C 1.365 177.906 176.300 0.402 0.000 0.980 362 D CA 1.292 55.527 54.000 0.391 0.000 0.831 362 D CB -0.606 40.385 40.800 0.318 0.000 0.987 362 D HN 0.220 nan 8.370 nan 0.000 0.460 363 N N 0.637 119.510 118.700 0.288 0.000 2.289 363 N HA -0.129 4.612 4.740 0.002 0.000 0.184 363 N C 1.531 177.239 175.510 0.329 0.000 1.016 363 N CA 0.724 54.002 53.050 0.379 0.000 0.872 363 N CB 0.049 38.764 38.487 0.380 0.000 0.973 363 N HN 0.173 nan 8.380 nan 0.000 0.433 364 E N 0.042 120.340 120.200 0.164 0.000 2.086 364 E HA -0.079 4.272 4.350 0.002 0.000 0.190 364 E C 1.477 178.166 176.600 0.148 0.000 0.975 364 E CA 0.415 56.909 56.400 0.157 0.000 0.813 364 E CB -0.109 29.614 29.700 0.038 0.000 0.768 364 E HN 0.328 nan 8.360 nan 0.000 0.457 365 F N 1.133 121.042 119.950 -0.068 0.000 2.102 365 F HA 0.004 4.533 4.527 0.002 0.000 0.298 365 F C 2.071 177.767 175.800 -0.174 0.000 1.105 365 F CA 2.016 59.885 58.000 -0.219 0.000 1.239 365 F CB -0.720 37.940 39.000 -0.565 0.000 0.991 365 F HN 0.024 nan 8.300 nan 0.000 0.474 366 G N -1.546 107.167 108.800 -0.145 0.000 2.484 366 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 366 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 366 G C 1.511 176.269 174.900 -0.237 0.000 1.130 366 G CA 0.760 45.668 45.100 -0.320 0.000 0.784 366 G HN 0.547 nan 8.290 nan 0.000 0.543 367 Y N 1.325 121.436 120.300 -0.315 0.000 2.314 367 Y HA 0.079 4.630 4.550 0.002 0.000 0.293 367 Y C 2.724 178.416 175.900 -0.347 0.000 1.129 367 Y CA 1.126 58.855 58.100 -0.619 0.000 1.201 367 Y CB -0.084 38.008 38.460 -0.614 0.000 0.999 367 Y HN 0.095 nan 8.280 nan 0.000 0.541 368 R N -0.770 119.370 120.500 -0.601 0.000 2.090 368 R HA -0.071 4.270 4.340 0.002 0.000 0.228 368 R C 1.948 177.920 176.300 -0.547 0.000 1.110 368 R CA 1.155 56.909 56.100 -0.576 0.000 0.973 368 R CB -0.336 29.796 30.300 -0.280 0.000 0.869 368 R HN 0.284 nan 8.270 nan 0.000 0.440 369 L N -0.198 120.636 121.223 -0.648 0.000 2.046 369 L HA -0.180 4.161 4.340 0.002 0.000 0.208 369 L C 2.111 178.663 176.870 -0.530 0.000 1.077 369 L CA 1.624 56.023 54.840 -0.735 0.000 0.747 369 L CB -0.929 40.491 42.059 -1.065 0.000 0.896 369 L HN 0.150 nan 8.230 nan 0.000 0.432 370 Y N 1.414 121.458 120.300 -0.426 0.000 2.049 370 Y HA -0.395 4.156 4.550 0.002 0.000 0.277 370 Y C 2.813 178.504 175.900 -0.348 0.000 1.143 370 Y CA 2.300 60.239 58.100 -0.268 0.000 1.115 370 Y CB -0.178 38.136 38.460 -0.242 0.000 0.975 370 Y HN 0.227 nan 8.280 nan 0.000 0.487 371 R N 0.177 120.327 120.500 -0.583 0.000 2.200 371 R HA -0.135 4.206 4.340 0.002 0.000 0.234 371 R C 1.099 177.192 176.300 -0.346 0.000 1.127 371 R CA 1.764 57.571 56.100 -0.488 0.000 0.989 371 R CB -0.501 29.583 30.300 -0.359 0.000 0.869 371 R HN 0.299 nan 8.270 nan 0.000 0.459 372 E N 0.334 120.362 120.200 -0.286 0.000 2.445 372 E HA 0.089 4.440 4.350 0.002 0.000 0.189 372 E C 0.864 177.464 176.600 0.000 0.000 1.069 372 E CA 0.642 56.992 56.400 -0.085 0.000 0.871 372 E CB 0.699 30.416 29.700 0.029 0.000 0.991 372 E HN 0.676 nan 8.360 nan 0.000 0.481 373 G N 0.820 109.502 108.800 -0.197 0.000 2.175 373 G HA2 -0.284 3.677 3.960 0.002 0.000 0.244 373 G HA3 -0.284 3.677 3.960 0.002 0.000 0.244 373 G C 0.504 175.257 174.900 -0.246 0.000 0.982 373 G CA 0.083 45.089 45.100 -0.156 0.000 0.641 373 G HN 0.402 nan 8.290 nan 0.000 0.527 374 C N 0.453 119.359 119.300 -0.657 0.000 2.604 374 C HA 0.750 5.211 4.460 0.002 0.000 0.396 374 C C 0.795 175.373 174.990 -0.688 0.000 1.282 374 C CA -0.485 57.868 59.018 -1.108 0.000 2.292 374 C CB -0.223 26.283 27.740 -2.056 0.000 2.633 374 C HN 0.342 nan 8.230 nan 0.000 0.620 375 Y N 1.211 121.203 120.300 -0.513 0.000 2.602 375 Y HA 0.696 5.247 4.550 0.002 0.000 0.330 375 Y C -0.165 175.392 175.900 -0.571 0.000 1.114 375 Y CA -0.402 57.582 58.100 -0.195 0.000 1.182 375 Y CB 1.121 39.596 38.460 0.025 0.000 1.305 375 Y HN 0.563 nan 8.280 nan 0.000 0.502 376 F N 0.609 120.650 119.950 0.152 0.000 2.561 376 F HA 0.599 5.127 4.527 0.002 0.000 0.313 376 F C -0.458 175.353 175.800 0.018 0.000 1.126 376 F CA -0.903 57.116 58.000 0.032 0.000 0.918 376 F CB 2.109 41.124 39.000 0.025 0.000 1.199 376 F HN 0.188 nan 8.300 nan 0.000 0.444 377 R N 1.638 122.133 120.500 -0.008 0.000 2.538 377 R HA 0.554 4.896 4.340 0.002 0.000 0.292 377 R C -1.208 175.011 176.300 -0.135 0.000 1.008 377 R CA -0.586 55.361 56.100 -0.254 0.000 0.896 377 R CB 1.731 31.569 30.300 -0.770 0.000 1.187 377 R HN 0.746 nan 8.270 nan 0.000 0.440 378 S N 2.454 118.039 115.700 -0.191 0.000 2.513 378 S HA 0.352 4.824 4.470 0.002 0.000 0.276 378 S C -0.110 174.295 174.600 -0.325 0.000 1.254 378 S CA -0.694 57.254 58.200 -0.419 0.000 1.053 378 S CB 1.613 64.179 63.200 -1.056 0.000 0.958 378 S HN 0.299 nan 8.310 nan 0.000 0.491 379 V N 4.186 123.933 119.914 -0.278 0.000 2.350 379 V HA 0.272 4.394 4.120 0.002 0.000 0.276 379 V C 1.473 177.416 176.094 -0.252 0.000 1.028 379 V CA -0.535 61.617 62.300 -0.247 0.000 0.860 379 V CB 1.084 32.741 31.823 -0.277 0.000 0.990 379 V HN 1.017 nan 8.190 nan 0.000 0.453 380 E N 4.617 124.698 120.200 -0.197 0.000 2.031 380 E HA -0.148 4.204 4.350 0.002 0.000 0.193 380 E C 2.116 178.629 176.600 -0.145 0.000 0.994 380 E CA 1.772 58.084 56.400 -0.147 0.000 0.800 380 E CB -0.125 29.517 29.700 -0.097 0.000 0.752 380 E HN 0.875 nan 8.360 nan 0.000 0.447 381 G N 0.115 108.819 108.800 -0.160 0.000 2.708 381 G HA2 -0.067 3.894 3.960 0.002 0.000 0.210 381 G HA3 -0.067 3.894 3.960 0.002 0.000 0.210 381 G C 1.207 175.987 174.900 -0.200 0.000 1.141 381 G CA 0.628 45.637 45.100 -0.151 0.000 0.788 381 G HN 0.316 nan 8.290 nan 0.000 0.531 382 A N 0.017 122.659 122.820 -0.297 0.000 2.327 382 A HA 0.521 4.843 4.320 0.002 0.000 0.228 382 A C 1.025 178.613 177.584 0.007 0.000 1.275 382 A CA -0.294 51.525 52.037 -0.363 0.000 0.875 382 A CB -0.345 18.204 19.000 -0.751 0.000 0.925 382 A HN 0.332 nan 8.150 nan 0.000 0.493 383 M N 1.074 120.632 119.600 -0.069 0.000 2.260 383 M HA 0.415 4.896 4.480 0.002 0.000 0.348 383 M C -0.097 176.033 176.300 -0.283 0.000 1.342 383 M CA -0.259 54.939 55.300 -0.171 0.000 1.040 383 M CB -0.198 32.271 32.600 -0.217 0.000 1.810 383 M HN 0.399 nan 8.290 nan 0.000 0.453 384 A N 4.777 127.351 122.820 -0.410 0.000 2.469 384 A HA 0.767 5.089 4.320 0.002 0.000 0.299 384 A C -1.959 175.225 177.584 -0.667 0.000 1.098 384 A CA -0.616 51.117 52.037 -0.507 0.000 0.737 384 A CB 1.034 19.840 19.000 -0.324 0.000 1.312 384 A HN 0.749 nan 8.150 nan 0.000 0.414 385 Y N 0.884 121.093 120.300 -0.152 0.000 2.334 385 Y HA 0.310 4.861 4.550 0.002 0.000 0.336 385 Y C 0.479 176.305 175.900 -0.123 0.000 0.960 385 Y CA -0.364 57.658 58.100 -0.130 0.000 1.164 385 Y CB 1.155 39.547 38.460 -0.113 0.000 1.155 385 Y HN 0.729 nan 8.280 nan 0.000 0.478 386 H N 5.157 124.151 119.070 -0.126 0.000 3.004 386 H HA 0.148 4.705 4.556 0.002 0.000 0.267 386 H C -0.572 174.772 175.328 0.026 0.000 1.165 386 H CA -0.151 55.832 56.048 -0.107 0.000 1.450 386 H CB 0.314 29.920 29.762 -0.260 0.000 1.488 386 H HN 0.806 nan 8.280 nan 0.000 0.478 387 Q N 3.385 123.098 119.800 -0.146 0.000 2.313 387 Q HA 0.026 4.367 4.340 0.002 0.000 0.266 387 Q C 0.156 176.135 176.000 -0.035 0.000 0.989 387 Q CA -0.284 55.490 55.803 -0.048 0.000 0.890 387 Q CB 1.043 29.735 28.738 -0.077 0.000 1.200 387 Q HN 0.559 nan 8.270 nan 0.000 0.396 388 E N 4.090 124.353 120.200 0.105 0.000 2.392 388 E HA 0.071 4.422 4.350 0.002 0.000 0.264 388 E C -2.081 174.566 176.600 0.079 0.000 1.024 388 E CA -1.677 54.807 56.400 0.140 0.000 0.903 388 E CB 0.110 29.905 29.700 0.158 0.000 0.963 388 E HN 0.405 nan 8.360 nan 0.000 0.432 389 P HA 0.138 nan 4.420 nan 0.000 0.271 389 P C -1.921 175.421 177.300 0.069 0.000 1.226 389 P CA -0.870 62.275 63.100 0.074 0.000 0.765 389 P CB -0.079 31.682 31.700 0.102 0.000 0.835 408 L N 1.478 122.565 121.223 -0.228 0.000 2.803 408 L HA 0.056 4.398 4.340 0.002 0.000 0.241 408 L C 0.911 177.589 176.870 -0.320 0.000 1.404 408 L CA 0.675 55.283 54.840 -0.386 0.000 1.211 408 L CB -0.453 41.164 42.059 -0.735 0.000 1.585 408 L HN 0.561 nan 8.230 nan 0.000 0.430 409 L N -0.809 120.313 121.223 -0.168 0.000 2.416 409 L HA 0.038 4.379 4.340 0.002 0.000 0.216 409 L C 2.091 178.917 176.870 -0.073 0.000 1.098 409 L CA 0.456 55.251 54.840 -0.076 0.000 0.840 409 L CB -0.465 41.426 42.059 -0.280 0.000 0.981 409 L HN 0.414 nan 8.230 nan 0.000 0.462 410 Q N 0.186 119.924 119.800 -0.104 0.000 2.173 410 Q HA -0.229 4.112 4.340 0.002 0.000 0.208 410 Q C 2.018 177.975 176.000 -0.071 0.000 0.989 410 Q CA 1.413 57.176 55.803 -0.068 0.000 0.872 410 Q CB -0.136 28.553 28.738 -0.081 0.000 0.909 410 Q HN 0.508 nan 8.270 nan 0.000 0.420 411 Q N -0.145 119.588 119.800 -0.112 0.000 2.269 411 Q HA 0.012 4.354 4.340 0.002 0.000 0.201 411 Q C 1.222 177.186 176.000 -0.060 0.000 0.946 411 Q CA 0.888 56.629 55.803 -0.104 0.000 0.877 411 Q CB 0.325 28.957 28.738 -0.176 0.000 0.963 411 Q HN 0.395 nan 8.270 nan 0.000 0.472 412 K N -0.644 119.734 120.400 -0.037 0.000 2.412 412 K HA 0.198 4.520 4.320 0.002 0.000 0.202 412 K C -0.176 176.396 176.600 -0.046 0.000 1.102 412 K CA 0.056 56.356 56.287 0.022 0.000 1.027 412 K CB 1.744 34.318 32.500 0.122 0.000 0.931 412 K HN -0.179 nan 8.250 nan 0.000 0.557 413 V N 3.808 123.643 119.914 -0.132 0.000 2.325 413 V HA 0.147 4.269 4.120 0.002 0.000 0.280 413 V C -1.900 173.992 176.094 -0.336 0.000 1.016 413 V CA -1.341 60.660 62.300 -0.498 0.000 0.818 413 V CB 1.433 33.126 31.823 -0.216 0.000 1.019 413 V HN 0.007 nan 8.190 nan 0.000 0.434 414 P HA -0.117 nan 4.420 nan 0.000 0.220 414 P C 1.502 178.741 177.300 -0.102 0.000 1.154 414 P CA 0.702 63.730 63.100 -0.119 0.000 0.830 414 P CB 0.414 32.127 31.700 0.021 0.000 0.803 415 Y N 0.768 120.801 120.300 -0.445 0.000 2.062 415 Y HA -0.259 4.292 4.550 0.002 0.000 0.276 415 Y C 2.043 177.871 175.900 -0.120 0.000 1.189 415 Y CA 2.090 59.917 58.100 -0.455 0.000 1.130 415 Y CB -1.100 36.822 38.460 -0.897 0.000 0.959 415 Y HN -0.035 nan 8.280 nan 0.000 0.499 416 F N -2.687 116.906 119.950 -0.596 0.000 2.640 416 F HA 0.108 4.636 4.527 0.002 0.000 0.285 416 F C 1.348 176.903 175.800 -0.409 0.000 1.031 416 F CA -0.152 57.455 58.000 -0.656 0.000 1.240 416 F CB -0.606 37.923 39.000 -0.786 0.000 1.011 416 F HN -0.098 nan 8.300 nan 0.000 0.656 417 Y N 1.055 121.226 120.300 -0.215 0.000 2.114 417 Y HA 0.103 4.655 4.550 0.002 0.000 0.284 417 Y C 1.266 177.010 175.900 -0.261 0.000 1.119 417 Y CA 0.935 58.865 58.100 -0.285 0.000 1.108 417 Y CB -1.240 37.170 38.460 -0.083 0.000 0.995 417 Y HN -0.228 nan 8.280 nan 0.000 0.491 418 R N 2.390 122.891 120.500 0.001 0.000 2.526 418 R HA -0.083 4.258 4.340 0.002 0.000 0.319 418 R C -0.338 175.919 176.300 -0.073 0.000 0.888 418 R CA 0.081 56.160 56.100 -0.035 0.000 1.127 418 R CB 0.073 30.361 30.300 -0.021 0.000 0.888 418 R HN -0.084 nan 8.270 nan 0.000 0.410 419 K N 4.100 124.459 120.400 -0.068 0.000 2.156 419 K HA 0.166 4.487 4.320 0.002 0.000 0.271 419 K C -0.954 175.622 176.600 -0.040 0.000 0.995 419 K CA -0.534 55.711 56.287 -0.070 0.000 0.890 419 K CB 1.048 33.503 32.500 -0.075 0.000 1.073 419 K HN 0.306 nan 8.250 nan 0.000 0.454 420 K N 2.778 123.160 120.400 -0.030 0.000 2.489 420 K HA 0.024 4.345 4.320 0.002 0.000 0.278 420 K C -0.233 176.360 176.600 -0.012 0.000 1.000 420 K CA 0.329 56.609 56.287 -0.012 0.000 1.012 420 K CB 0.238 32.736 32.500 -0.003 0.000 0.903 420 K HN 0.665 nan 8.250 nan 0.000 0.485 421 E N 1.678 121.874 120.200 -0.007 0.000 2.221 421 E HA 0.350 4.702 4.350 0.002 0.000 0.268 421 E C -0.775 175.826 176.600 0.001 0.000 0.933 421 E CA -1.337 55.058 56.400 -0.008 0.000 0.809 421 E CB 1.338 31.029 29.700 -0.014 0.000 1.190 421 E HN 0.042 nan 8.360 nan 0.000 0.406 422 K N 1.085 121.487 120.400 0.002 0.000 2.286 422 K HA 0.053 4.374 4.320 0.002 0.000 0.256 422 K C 0.797 177.400 176.600 0.005 0.000 0.999 422 K CA 0.011 56.306 56.287 0.013 0.000 0.908 422 K CB 0.239 32.745 32.500 0.011 0.000 0.981 422 K HN 0.536 nan 8.250 nan 0.000 0.500 423 I N 1.644 122.225 120.570 0.017 0.000 2.179 423 I HA -0.243 3.928 4.170 0.002 0.000 0.242 423 I C 1.871 177.969 176.117 -0.032 0.000 1.088 423 I CA 1.311 62.598 61.300 -0.022 0.000 1.357 423 I CB -0.599 37.402 38.000 0.001 0.000 1.051 423 I HN 0.691 nan 8.210 nan 0.000 0.409 424 E N 0.361 120.557 120.200 -0.007 0.000 2.463 424 E HA -0.095 4.256 4.350 0.002 0.000 0.201 424 E C 1.510 178.101 176.600 -0.015 0.000 1.045 424 E CA 1.266 57.660 56.400 -0.010 0.000 0.872 424 E CB -0.450 29.251 29.700 0.003 0.000 0.797 424 E HN 0.512 nan 8.360 nan 0.000 0.538 425 S N 0.090 115.780 115.700 -0.016 0.000 2.554 425 S HA 0.346 4.817 4.470 0.002 0.000 0.227 425 S C 0.889 175.475 174.600 -0.024 0.000 1.050 425 S CA 0.039 58.228 58.200 -0.018 0.000 0.927 425 S CB 0.615 63.807 63.200 -0.013 0.000 0.859 425 S HN 0.458 nan 8.310 nan 0.000 0.494 426 A N 2.105 124.908 122.820 -0.029 0.000 2.565 426 A HA 0.463 4.785 4.320 0.002 0.000 0.237 426 A C 0.345 177.905 177.584 -0.039 0.000 1.053 426 A CA 0.603 52.619 52.037 -0.035 0.000 0.755 426 A CB 0.015 18.988 19.000 -0.046 0.000 0.980 426 A HN 0.199 nan 8.150 nan 0.000 0.506 427 T N 2.393 116.927 114.554 -0.033 0.000 2.916 427 T HA 0.502 4.853 4.350 0.002 0.000 0.305 427 T C -0.228 174.458 174.700 -0.024 0.000 1.119 427 T CA -0.678 61.404 62.100 -0.031 0.000 1.008 427 T CB 0.304 69.155 68.868 -0.029 0.000 1.129 427 T HN 0.577 nan 8.240 nan 0.000 0.480 428 L N 3.592 124.804 121.223 -0.019 0.000 2.516 428 L HA 0.285 4.626 4.340 0.002 0.000 0.288 428 L C 0.626 177.490 176.870 -0.010 0.000 1.246 428 L CA -0.049 54.787 54.840 -0.007 0.000 0.844 428 L CB 0.267 42.327 42.059 0.002 0.000 1.106 428 L HN 0.442 nan 8.230 nan 0.000 0.509 429 K N 1.589 121.989 120.400 -0.001 0.000 2.203 429 K HA 0.259 4.580 4.320 0.002 0.000 0.251 429 K C 0.486 177.085 176.600 -0.001 0.000 0.944 429 K CA -0.878 55.404 56.287 -0.008 0.000 0.829 429 K CB 1.801 34.299 32.500 -0.002 0.000 1.125 429 K HN 0.303 nan 8.250 nan 0.000 0.430 430 R N 0.617 121.109 120.500 -0.013 0.000 2.094 430 R HA -0.058 4.283 4.340 0.002 0.000 0.239 430 R C 0.236 176.549 176.300 0.021 0.000 1.137 430 R CA 1.444 57.542 56.100 -0.004 0.000 0.943 430 R CB -0.137 30.149 30.300 -0.024 0.000 0.850 430 R HN 0.344 nan 8.270 nan 0.000 0.433 431 V N 3.460 123.390 119.914 0.026 0.000 2.350 431 V HA 0.355 4.476 4.120 0.002 0.000 0.285 431 V C -2.227 173.897 176.094 0.050 0.000 1.014 431 V CA -2.048 60.283 62.300 0.053 0.000 0.831 431 V CB 1.419 33.287 31.823 0.075 0.000 1.000 431 V HN 0.252 nan 8.190 nan 0.000 0.433 432 P HA 0.088 nan 4.420 nan 0.000 0.272 432 P C 0.671 178.029 177.300 0.097 0.000 1.230 432 P CA -0.218 62.921 63.100 0.065 0.000 0.788 432 P CB 1.665 33.401 31.700 0.061 0.000 0.949 433 L N 1.656 122.947 121.223 0.113 0.000 2.102 433 L HA 0.081 4.422 4.340 0.002 0.000 0.202 433 L C 0.339 177.352 176.870 0.239 0.000 1.076 433 L CA 1.651 56.603 54.840 0.187 0.000 0.761 433 L CB -0.075 42.086 42.059 0.169 0.000 0.921 433 L HN 0.053 nan 8.230 nan 0.000 0.444 434 V N 0.303 120.316 119.914 0.166 0.000 2.581 434 V HA 0.416 4.537 4.120 0.002 0.000 0.303 434 V C -0.338 175.807 176.094 0.084 0.000 1.041 434 V CA -0.488 61.899 62.300 0.144 0.000 0.907 434 V CB 1.742 33.640 31.823 0.126 0.000 0.994 434 V HN 0.277 nan 8.190 nan 0.000 0.442 435 S N 4.826 120.555 115.700 0.049 0.000 2.733 435 S HA 0.557 5.028 4.470 0.002 0.000 0.294 435 S C -0.778 173.838 174.600 0.026 0.000 1.149 435 S CA -0.412 57.802 58.200 0.023 0.000 1.034 435 S CB 1.007 64.200 63.200 -0.012 0.000 1.015 435 S HN 0.438 nan 8.310 nan 0.000 0.486 436 I N 4.495 125.090 120.570 0.043 0.000 2.312 436 I HA 0.232 4.404 4.170 0.002 0.000 0.291 436 I C -0.109 176.043 176.117 0.059 0.000 1.031 436 I CA -0.767 60.564 61.300 0.051 0.000 1.293 436 I CB 0.164 38.187 38.000 0.037 0.000 1.403 436 I HN 0.723 nan 8.210 nan 0.000 0.484 437 Y N 7.193 127.501 120.300 0.014 0.000 2.320 437 Y HA 0.763 5.314 4.550 0.002 0.000 0.334 437 Y C -0.703 175.230 175.900 0.055 0.000 1.055 437 Y CA -0.881 57.225 58.100 0.010 0.000 1.143 437 Y CB 0.921 39.372 38.460 -0.015 0.000 1.193 437 Y HN 0.369 nan 8.280 nan 0.000 0.477 438 I N 7.416 128.017 120.570 0.051 0.000 2.436 438 I HA 0.361 4.533 4.170 0.002 0.000 0.289 438 I C -2.603 173.579 176.117 0.109 0.000 1.010 438 I CA -2.296 58.997 61.300 -0.011 0.000 1.098 438 I CB 2.714 40.710 38.000 -0.006 0.000 1.266 438 I HN 0.513 nan 8.210 nan 0.000 0.434 439 P HA 0.380 nan 4.420 nan 0.000 0.284 439 P C -1.063 176.307 177.300 0.117 0.000 1.459 439 P CA -0.291 62.885 63.100 0.128 0.000 0.982 439 P CB 1.461 33.245 31.700 0.140 0.000 1.184 440 A N 4.350 127.239 122.820 0.116 0.000 2.317 440 A HA 0.676 4.997 4.320 0.002 0.000 0.327 440 A C -1.583 176.112 177.584 0.186 0.000 1.178 440 A CA -0.772 51.337 52.037 0.121 0.000 0.817 440 A CB 1.082 20.124 19.000 0.070 0.000 1.189 440 A HN 0.579 nan 8.150 nan 0.000 0.489 441 Y N 2.283 122.593 120.300 0.017 0.000 2.358 441 Y HA 0.349 4.900 4.550 0.002 0.000 0.324 441 Y C -0.235 175.654 175.900 -0.019 0.000 1.123 441 Y CA -0.592 57.511 58.100 0.004 0.000 1.067 441 Y CB 1.258 39.726 38.460 0.013 0.000 1.230 441 Y HN 0.833 nan 8.280 nan 0.000 0.429 442 N N 3.242 121.603 118.700 -0.565 0.000 2.688 442 N HA -0.199 4.542 4.740 0.002 0.000 0.258 442 N C -0.547 174.781 175.510 -0.304 0.000 1.016 442 N CA 1.486 54.227 53.050 -0.515 0.000 0.747 442 N CB -1.349 36.692 38.487 -0.743 0.000 0.895 442 N HN 0.694 nan 8.380 nan 0.000 0.543 443 C N -3.234 115.934 119.300 -0.220 0.000 2.778 443 C HA 0.511 4.972 4.460 0.002 0.000 0.252 443 C C 2.050 176.908 174.990 -0.219 0.000 1.693 443 C CA -0.598 58.295 59.018 -0.209 0.000 1.724 443 C CB -0.353 27.352 27.740 -0.057 0.000 3.153 443 C HN 0.381 nan 8.230 nan 0.000 0.493 444 S N 2.850 118.404 115.700 -0.244 0.000 2.369 444 S HA -0.216 4.255 4.470 0.002 0.000 0.225 444 S C 2.258 176.750 174.600 -0.180 0.000 1.043 444 S CA 2.312 60.395 58.200 -0.195 0.000 1.074 444 S CB -0.101 62.991 63.200 -0.180 0.000 0.962 444 S HN 0.892 nan 8.310 nan 0.000 0.433 445 K N 0.256 120.501 120.400 -0.257 0.000 2.439 445 K HA -0.035 4.286 4.320 0.002 0.000 0.197 445 K C 0.987 177.707 176.600 0.199 0.000 1.041 445 K CA 1.117 57.346 56.287 -0.097 0.000 0.970 445 K CB -0.307 32.142 32.500 -0.084 0.000 0.773 445 K HN 0.618 nan 8.250 nan 0.000 0.479 446 Y N -0.504 119.773 120.300 -0.038 0.000 2.467 446 Y HA 0.122 4.673 4.550 0.002 0.000 0.259 446 Y C 2.042 177.922 175.900 -0.033 0.000 1.084 446 Y CA -0.872 57.211 58.100 -0.028 0.000 1.275 446 Y CB 0.133 38.598 38.460 0.008 0.000 1.208 446 Y HN -0.146 nan 8.280 nan 0.000 0.511 447 I N 0.769 121.392 120.570 0.088 0.000 2.194 447 I HA -0.283 3.888 4.170 0.002 0.000 0.246 447 I C 2.021 178.168 176.117 0.050 0.000 1.093 447 I CA 1.346 62.672 61.300 0.043 0.000 1.355 447 I CB -0.438 37.557 38.000 -0.009 0.000 1.046 447 I HN -0.028 nan 8.210 nan 0.000 0.413 448 V N 1.510 121.436 119.914 0.020 0.000 2.237 448 V HA -0.302 3.819 4.120 0.002 0.000 0.245 448 V C 2.712 178.847 176.094 0.069 0.000 1.046 448 V CA 2.325 64.665 62.300 0.066 0.000 1.007 448 V CB -1.086 30.690 31.823 -0.077 0.000 0.638 448 V HN 0.489 nan 8.190 nan 0.000 0.445 449 R N -0.080 120.423 120.500 0.005 0.000 2.103 449 R HA -0.258 4.084 4.340 0.002 0.000 0.242 449 R C 2.425 178.696 176.300 -0.048 0.000 1.142 449 R CA 2.393 58.447 56.100 -0.076 0.000 0.960 449 R CB -1.112 29.086 30.300 -0.170 0.000 0.858 449 R HN 0.615 nan 8.270 nan 0.000 0.439 450 C N 0.145 119.452 119.300 0.012 0.000 2.442 450 C HA -0.071 4.390 4.460 0.002 0.000 0.279 450 C C 2.771 177.757 174.990 -0.008 0.000 1.237 450 C CA 1.152 60.187 59.018 0.027 0.000 1.722 450 C CB -0.926 26.840 27.740 0.043 0.000 2.056 450 C HN 0.426 nan 8.230 nan 0.000 0.469 451 V N 1.367 121.262 119.914 -0.031 0.000 2.407 451 V HA -0.132 3.989 4.120 0.002 0.000 0.248 451 V C 2.682 178.733 176.094 -0.072 0.000 1.055 451 V CA 2.137 64.361 62.300 -0.127 0.000 1.049 451 V CB -0.771 30.838 31.823 -0.357 0.000 0.662 451 V HN 0.558 nan 8.190 nan 0.000 0.455 452 E N 0.842 121.058 120.200 0.027 0.000 2.106 452 E HA -0.148 4.203 4.350 0.002 0.000 0.192 452 E C 2.486 179.100 176.600 0.024 0.000 0.984 452 E CA 1.556 57.992 56.400 0.060 0.000 0.806 452 E CB -0.459 29.296 29.700 0.091 0.000 0.750 452 E HN 0.769 nan 8.360 nan 0.000 0.458 453 S N 0.536 116.237 115.700 0.003 0.000 2.469 453 S HA -0.022 4.449 4.470 0.002 0.000 0.238 453 S C 2.016 176.623 174.600 0.012 0.000 0.998 453 S CA 0.983 59.196 58.200 0.021 0.000 0.957 453 S CB 0.012 63.265 63.200 0.089 0.000 0.764 453 S HN 0.248 nan 8.310 nan 0.000 0.514 454 A N 1.546 124.362 122.820 -0.007 0.000 1.924 454 A HA 0.445 4.766 4.320 0.002 0.000 0.211 454 A C 2.153 179.746 177.584 0.014 0.000 1.198 454 A CA 0.418 52.447 52.037 -0.013 0.000 0.657 454 A CB -0.543 18.434 19.000 -0.038 0.000 0.852 454 A HN 0.477 nan 8.150 nan 0.000 0.454 455 L N 0.185 121.416 121.223 0.013 0.000 2.201 455 L HA -0.061 4.280 4.340 0.002 0.000 0.212 455 L C 0.383 177.322 176.870 0.115 0.000 1.105 455 L CA 0.524 55.395 54.840 0.052 0.000 0.775 455 L CB -0.347 41.748 42.059 0.060 0.000 0.913 455 L HN 0.277 nan 8.230 nan 0.000 0.440 456 N N 0.939 119.705 118.700 0.110 0.000 3.250 456 N HA 0.106 4.847 4.740 0.002 0.000 0.307 456 N C -0.267 175.314 175.510 0.118 0.000 1.355 456 N CA 0.178 53.319 53.050 0.153 0.000 1.192 456 N CB 0.413 38.957 38.487 0.096 0.000 1.478 456 N HN 0.273 nan 8.380 nan 0.000 0.543 457 Q N -0.557 119.333 119.800 0.149 0.000 2.241 457 Q HA 0.312 4.653 4.340 0.002 0.000 0.262 457 Q C 1.177 177.273 176.000 0.160 0.000 1.014 457 Q CA -0.429 55.437 55.803 0.106 0.000 0.885 457 Q CB 1.374 30.162 28.738 0.082 0.000 1.311 457 Q HN 0.118 nan 8.270 nan 0.000 0.461 458 T N 0.268 114.878 114.554 0.093 0.000 2.759 458 T HA -0.019 4.333 4.350 0.002 0.000 0.269 458 T C 0.962 175.752 174.700 0.150 0.000 1.042 458 T CA 0.911 63.072 62.100 0.102 0.000 1.140 458 T CB 0.076 68.972 68.868 0.047 0.000 0.864 458 T HN 0.305 nan 8.240 nan 0.000 0.455 459 I N 2.920 123.559 120.570 0.115 0.000 2.312 459 I HA 0.141 4.312 4.170 0.002 0.000 0.291 459 I C 1.587 177.765 176.117 0.102 0.000 1.031 459 I CA 0.159 61.518 61.300 0.098 0.000 1.293 459 I CB 0.898 38.945 38.000 0.079 0.000 1.403 459 I HN 0.240 nan 8.210 nan 0.000 0.484 460 T N -0.162 114.441 114.554 0.081 0.000 3.086 460 T HA 0.044 4.395 4.350 0.002 0.000 0.250 460 T C 0.641 175.361 174.700 0.033 0.000 1.074 460 T CA -0.148 61.978 62.100 0.043 0.000 0.988 460 T CB -0.065 68.782 68.868 -0.036 0.000 0.988 460 T HN 0.388 nan 8.240 nan 0.000 0.530 461 D N 2.307 122.734 120.400 0.044 0.000 2.619 461 D HA 0.355 4.996 4.640 0.002 0.000 0.224 461 D C 0.040 176.378 176.300 0.063 0.000 1.133 461 D CA -0.495 53.533 54.000 0.045 0.000 1.017 461 D CB -0.560 40.267 40.800 0.045 0.000 1.077 461 D HN 0.716 nan 8.370 nan 0.000 0.503 462 L N -0.618 120.640 121.223 0.059 0.000 2.801 462 L HA 0.713 5.054 4.340 0.002 0.000 0.264 462 L C -1.675 175.223 176.870 0.048 0.000 1.086 462 L CA -0.980 53.898 54.840 0.062 0.000 0.920 462 L CB 2.048 44.148 42.059 0.068 0.000 1.529 462 L HN 0.050 nan 8.230 nan 0.000 0.399 463 E N 0.379 120.602 120.200 0.038 0.000 2.429 463 E HA 0.706 5.057 4.350 0.002 0.000 0.276 463 E C -1.901 174.698 176.600 -0.001 0.000 0.953 463 E CA -0.989 55.422 56.400 0.019 0.000 0.787 463 E CB 2.802 32.519 29.700 0.029 0.000 1.307 463 E HN 0.452 nan 8.360 nan 0.000 0.458 464 V N 1.088 120.980 119.914 -0.036 0.000 2.487 464 V HA 0.380 4.501 4.120 0.002 0.000 0.298 464 V C -0.807 175.274 176.094 -0.022 0.000 1.028 464 V CA -0.684 61.585 62.300 -0.051 0.000 0.860 464 V CB 1.350 33.088 31.823 -0.141 0.000 0.991 464 V HN 0.847 nan 8.190 nan 0.000 0.427 465 C N 6.608 125.921 119.300 0.021 0.000 2.319 465 C HA 0.710 5.171 4.460 0.002 0.000 0.323 465 C C 0.003 175.045 174.990 0.087 0.000 1.277 465 C CA -0.731 58.320 59.018 0.056 0.000 1.517 465 C CB 0.054 27.826 27.740 0.053 0.000 2.206 465 C HN 0.717 nan 8.230 nan 0.000 0.486 466 I N 1.888 122.530 120.570 0.121 0.000 2.693 466 I HA 0.526 4.697 4.170 0.002 0.000 0.303 466 I C -0.256 175.959 176.117 0.164 0.000 1.025 466 I CA -0.339 61.042 61.300 0.134 0.000 1.086 466 I CB 1.634 39.704 38.000 0.117 0.000 1.268 466 I HN 0.582 nan 8.210 nan 0.000 0.440 467 C N 3.689 123.071 119.300 0.138 0.000 2.316 467 C HA 0.378 4.840 4.460 0.002 0.000 0.324 467 C C -0.306 174.760 174.990 0.126 0.000 1.226 467 C CA -0.518 58.577 59.018 0.128 0.000 1.450 467 C CB 0.072 27.867 27.740 0.092 0.000 2.123 467 C HN 0.826 nan 8.230 nan 0.000 0.454 468 D N 3.685 124.171 120.400 0.143 0.000 2.402 468 D HA 0.116 4.757 4.640 0.002 0.000 0.235 468 D C 0.311 176.688 176.300 0.128 0.000 1.226 468 D CA 0.329 54.407 54.000 0.129 0.000 0.918 468 D CB 0.498 41.374 40.800 0.128 0.000 1.043 468 D HN 0.633 nan 8.370 nan 0.000 0.506 469 D N 3.262 123.747 120.400 0.142 0.000 2.941 469 D HA 0.207 4.848 4.640 0.002 0.000 0.236 469 D C 1.072 177.461 176.300 0.149 0.000 1.147 469 D CA 0.514 54.577 54.000 0.106 0.000 0.975 469 D CB -0.889 39.942 40.800 0.052 0.000 1.162 469 D HN 0.622 nan 8.370 nan 0.000 0.444 470 G N 1.091 109.983 108.800 0.154 0.000 2.298 470 G HA2 -0.279 3.682 3.960 0.002 0.000 0.287 470 G HA3 -0.279 3.682 3.960 0.002 0.000 0.287 470 G C 0.389 175.466 174.900 0.296 0.000 1.075 470 G CA 0.279 45.480 45.100 0.168 0.000 0.960 470 G HN 0.380 nan 8.290 nan 0.000 0.502 471 S N -0.351 115.496 115.700 0.244 0.000 2.552 471 S HA 0.347 4.818 4.470 0.002 0.000 0.289 471 S C 1.909 176.506 174.600 -0.005 0.000 1.304 471 S CA 0.521 58.764 58.200 0.072 0.000 1.063 471 S CB 1.228 64.406 63.200 -0.036 0.000 0.848 471 S HN 1.098 nan 8.310 nan 0.000 0.499 472 T N -0.543 113.936 114.554 -0.124 0.000 3.009 472 T HA -0.020 4.331 4.350 0.002 0.000 0.258 472 T C 0.566 175.211 174.700 -0.091 0.000 1.063 472 T CA 0.542 62.604 62.100 -0.064 0.000 1.139 472 T CB -0.396 68.440 68.868 -0.054 0.000 0.890 472 T HN 0.702 nan 8.240 nan 0.000 0.471 473 D N 2.605 122.913 120.400 -0.154 0.000 2.376 473 D HA 0.077 4.718 4.640 0.002 0.000 0.268 473 D C -0.048 176.194 176.300 -0.098 0.000 1.252 473 D CA -0.528 53.397 54.000 -0.126 0.000 1.041 473 D CB 0.094 40.796 40.800 -0.162 0.000 1.109 473 D HN 0.339 nan 8.370 nan 0.000 0.552 474 D N -1.549 118.797 120.400 -0.091 0.000 3.072 474 D HA 0.071 4.712 4.640 0.002 0.000 0.250 474 D C 0.574 176.820 176.300 -0.091 0.000 1.304 474 D CA -0.273 53.683 54.000 -0.074 0.000 0.861 474 D CB -0.216 40.549 40.800 -0.058 0.000 1.062 474 D HN 0.234 nan 8.370 nan 0.000 0.481 475 T N 0.761 115.254 114.554 -0.103 0.000 2.674 475 T HA -0.168 4.184 4.350 0.002 0.000 0.265 475 T C 1.719 176.349 174.700 -0.116 0.000 1.039 475 T CA 0.579 62.612 62.100 -0.112 0.000 1.150 475 T CB -0.138 68.670 68.868 -0.100 0.000 0.864 475 T HN 0.175 nan 8.240 nan 0.000 0.427 476 L N 1.496 122.670 121.223 -0.083 0.000 2.081 476 L HA -0.072 4.269 4.340 0.002 0.000 0.212 476 L C 2.482 179.292 176.870 -0.100 0.000 1.080 476 L CA 1.703 56.492 54.840 -0.085 0.000 0.754 476 L CB -0.514 41.547 42.059 0.004 0.000 0.893 476 L HN 0.050 nan 8.230 nan 0.000 0.433 477 R N -0.250 120.210 120.500 -0.067 0.000 2.075 477 R HA -0.110 4.231 4.340 0.002 0.000 0.232 477 R C 2.120 178.376 176.300 -0.073 0.000 1.126 477 R CA 1.563 57.635 56.100 -0.046 0.000 0.963 477 R CB -0.294 29.987 30.300 -0.032 0.000 0.858 477 R HN 0.375 nan 8.270 nan 0.000 0.435 478 I N 1.526 122.028 120.570 -0.112 0.000 2.142 478 I HA -0.279 3.892 4.170 0.002 0.000 0.240 478 I C 2.570 178.577 176.117 -0.183 0.000 1.078 478 I CA 1.058 62.265 61.300 -0.155 0.000 1.343 478 I CB -1.303 36.573 38.000 -0.206 0.000 1.046 478 I HN 0.180 nan 8.210 nan 0.000 0.405 479 L N 0.092 121.169 121.223 -0.243 0.000 2.081 479 L HA -0.275 4.067 4.340 0.002 0.000 0.212 479 L C 2.747 179.355 176.870 -0.435 0.000 1.080 479 L CA 1.519 56.118 54.840 -0.402 0.000 0.754 479 L CB -0.479 41.103 42.059 -0.796 0.000 0.893 479 L HN 0.362 nan 8.230 nan 0.000 0.433 480 Q N -0.298 119.349 119.800 -0.254 0.000 2.049 480 Q HA -0.213 4.128 4.340 0.002 0.000 0.198 480 Q C 1.976 178.023 176.000 0.077 0.000 0.971 480 Q CA 1.687 57.523 55.803 0.055 0.000 0.833 480 Q CB -0.029 28.777 28.738 0.113 0.000 0.896 480 Q HN 0.626 nan 8.270 nan 0.000 0.434 481 E N -0.960 119.254 120.200 0.024 0.000 2.482 481 E HA -0.141 4.210 4.350 0.002 0.000 0.196 481 E C 0.925 177.511 176.600 -0.022 0.000 1.047 481 E CA 0.781 57.195 56.400 0.024 0.000 0.869 481 E CB 0.108 29.827 29.700 0.031 0.000 0.836 481 E HN 0.397 nan 8.360 nan 0.000 0.520 482 H N -0.937 117.978 119.070 -0.259 0.000 2.422 482 H HA 0.153 4.710 4.556 0.002 0.000 0.303 482 H C 0.230 175.186 175.328 -0.620 0.000 1.033 482 H CA 1.034 56.750 56.048 -0.553 0.000 1.335 482 H CB 0.425 29.635 29.762 -0.920 0.000 1.458 482 H HN 0.142 nan 8.280 nan 0.000 0.556 483 Y N -0.771 119.662 120.300 0.222 0.000 2.557 483 Y HA 0.472 5.024 4.550 0.002 0.000 0.247 483 Y C 1.857 178.008 175.900 0.418 0.000 1.164 483 Y CA 0.149 58.420 58.100 0.285 0.000 1.218 483 Y CB -0.077 38.504 38.460 0.202 0.000 1.210 483 Y HN 0.193 nan 8.280 nan 0.000 0.529 484 A N 1.136 124.235 122.820 0.465 0.000 1.852 484 A HA -0.239 4.082 4.320 0.002 0.000 0.217 484 A C 1.723 179.470 177.584 0.272 0.000 1.215 484 A CA 2.088 54.389 52.037 0.439 0.000 0.641 484 A CB -0.669 18.503 19.000 0.287 0.000 0.838 484 A HN 0.401 nan 8.150 nan 0.000 0.450 485 N N -0.067 118.751 118.700 0.196 0.000 2.410 485 N HA 0.011 4.752 4.740 0.002 0.000 0.231 485 N C -0.341 175.262 175.510 0.154 0.000 1.172 485 N CA 0.062 53.192 53.050 0.133 0.000 0.849 485 N CB -0.178 38.352 38.487 0.071 0.000 1.116 485 N HN 0.542 nan 8.380 nan 0.000 0.485 486 H N 1.974 121.138 119.070 0.157 0.000 2.527 486 H HA 0.181 4.738 4.556 0.002 0.000 0.321 486 H C -1.474 173.923 175.328 0.114 0.000 1.087 486 H CA -1.468 54.677 56.048 0.161 0.000 1.337 486 H CB 1.758 31.695 29.762 0.291 0.000 1.440 486 H HN 0.056 nan 8.280 nan 0.000 0.490 487 P HA 0.029 nan 4.420 nan 0.000 0.233 487 P C 0.502 177.951 177.300 0.247 0.000 1.167 487 P CA 0.658 63.870 63.100 0.186 0.000 0.770 487 P CB 0.622 32.353 31.700 0.053 0.000 0.837 488 R N -0.816 119.959 120.500 0.459 0.000 2.508 488 R HA 0.316 4.657 4.340 0.002 0.000 0.300 488 R C -0.343 175.958 176.300 0.001 0.000 0.970 488 R CA -0.026 56.188 56.100 0.189 0.000 1.102 488 R CB 1.201 31.622 30.300 0.202 0.000 1.246 488 R HN -0.005 nan 8.270 nan 0.000 0.539 489 V N 1.236 121.141 119.914 -0.015 0.000 2.638 489 V HA 0.460 4.581 4.120 0.002 0.000 0.306 489 V C -0.681 175.457 176.094 0.075 0.000 1.052 489 V CA -0.909 61.332 62.300 -0.098 0.000 0.885 489 V CB 2.218 33.822 31.823 -0.365 0.000 0.999 489 V HN 0.165 nan 8.190 nan 0.000 0.424 490 R N 4.281 124.826 120.500 0.075 0.000 2.574 490 R HA 0.764 5.106 4.340 0.002 0.000 0.288 490 R C -1.365 175.020 176.300 0.142 0.000 1.004 490 R CA -0.462 55.672 56.100 0.056 0.000 0.895 490 R CB 2.227 32.525 30.300 -0.004 0.000 1.191 490 R HN 0.672 nan 8.270 nan 0.000 0.444 491 F N 0.638 120.614 119.950 0.043 0.000 2.611 491 F HA 0.802 5.329 4.527 0.001 0.000 0.324 491 F C -0.760 175.070 175.800 0.049 0.000 1.061 491 F CA -1.534 56.493 58.000 0.045 0.000 0.954 491 F CB 1.508 40.545 39.000 0.062 0.000 1.301 491 F HN 0.412 nan 8.300 nan 0.000 0.482 492 I N 1.148 121.846 120.570 0.213 0.000 2.722 492 I HA 0.472 4.644 4.170 0.002 0.000 0.292 492 I C -1.405 174.814 176.117 0.170 0.000 1.267 492 I CA -0.286 61.080 61.300 0.110 0.000 1.036 492 I CB 2.180 40.209 38.000 0.047 0.000 1.281 492 I HN 0.847 nan 8.210 nan 0.000 0.423 493 S N 5.435 121.227 115.700 0.153 0.000 2.651 493 S HA 0.765 5.236 4.470 0.002 0.000 0.291 493 S C -0.933 173.721 174.600 0.091 0.000 1.141 493 S CA -0.290 57.992 58.200 0.137 0.000 1.027 493 S CB 1.334 64.621 63.200 0.146 0.000 1.043 493 S HN 0.733 nan 8.310 nan 0.000 0.530 494 Q N 1.171 121.020 119.800 0.082 0.000 2.782 494 Q HA 0.481 4.822 4.340 0.002 0.000 0.308 494 Q C -1.714 174.320 176.000 0.056 0.000 0.883 494 Q CA -1.242 54.597 55.803 0.060 0.000 0.755 494 Q CB 0.728 29.495 28.738 0.048 0.000 1.454 494 Q HN 0.471 nan 8.270 nan 0.000 0.452 495 K N 1.039 121.463 120.400 0.040 0.000 2.270 495 K HA 0.166 4.487 4.320 0.002 0.000 0.276 495 K C -0.338 176.270 176.600 0.012 0.000 1.023 495 K CA -0.496 55.810 56.287 0.033 0.000 0.955 495 K CB 0.345 32.858 32.500 0.023 0.000 0.975 495 K HN 0.517 nan 8.250 nan 0.000 0.471 496 N N 2.544 121.243 118.700 -0.001 0.000 2.396 496 N HA -0.092 4.649 4.740 0.002 0.000 0.287 496 N C -0.193 175.265 175.510 -0.085 0.000 1.316 496 N CA 0.521 53.520 53.050 -0.086 0.000 0.972 496 N CB 0.327 38.705 38.487 -0.181 0.000 1.341 496 N HN 0.382 nan 8.380 nan 0.000 0.487 497 K N 2.102 122.461 120.400 -0.068 0.000 2.372 497 K HA 0.242 4.563 4.320 0.002 0.000 0.200 497 K C 0.546 177.108 176.600 -0.063 0.000 1.022 497 K CA 0.138 56.396 56.287 -0.049 0.000 1.125 497 K CB 0.276 32.763 32.500 -0.021 0.000 0.855 497 K HN 0.718 nan 8.250 nan 0.000 0.524 498 G N 1.563 110.298 108.800 -0.108 0.000 2.603 498 G HA2 -0.218 3.743 3.960 0.002 0.000 0.686 498 G HA3 -0.218 3.743 3.960 0.002 0.000 0.686 498 G C 0.282 175.138 174.900 -0.073 0.000 1.286 498 G CA -0.373 44.668 45.100 -0.099 0.000 0.871 498 G HN 0.142 nan 8.290 nan 0.000 0.568 499 I N 0.762 121.305 120.570 -0.045 0.000 2.179 499 I HA 0.024 4.195 4.170 0.002 0.000 0.242 499 I C 2.526 178.611 176.117 -0.055 0.000 1.088 499 I CA 2.807 64.096 61.300 -0.019 0.000 1.357 499 I CB -0.544 37.476 38.000 0.034 0.000 1.051 499 I HN 0.894 nan 8.210 nan 0.000 0.409 500 G N -0.333 108.454 108.800 -0.021 0.000 2.459 500 G HA2 -0.368 3.594 3.960 0.002 0.000 0.217 500 G HA3 -0.368 3.594 3.960 0.002 0.000 0.217 500 G C 1.735 176.608 174.900 -0.045 0.000 1.183 500 G CA 1.022 46.121 45.100 -0.003 0.000 0.776 500 G HN 0.478 nan 8.290 nan 0.000 0.552 501 S N 0.829 116.519 115.700 -0.016 0.000 2.370 501 S HA -0.015 4.456 4.470 0.002 0.000 0.226 501 S C 2.730 177.310 174.600 -0.032 0.000 1.033 501 S CA 1.755 59.952 58.200 -0.005 0.000 1.011 501 S CB -0.528 62.669 63.200 -0.005 0.000 0.852 501 S HN 0.613 nan 8.310 nan 0.000 0.457 502 A N 0.681 123.470 122.820 -0.051 0.000 1.908 502 A HA -0.043 4.278 4.320 0.002 0.000 0.218 502 A C 2.451 179.986 177.584 -0.083 0.000 1.181 502 A CA 2.155 54.173 52.037 -0.031 0.000 0.627 502 A CB -1.226 17.773 19.000 -0.003 0.000 0.818 502 A HN 0.577 nan 8.150 nan 0.000 0.445 503 S N 0.444 115.991 115.700 -0.256 0.000 2.348 503 S HA -0.175 4.296 4.470 0.002 0.000 0.221 503 S C 1.993 176.312 174.600 -0.469 0.000 1.033 503 S CA 1.324 59.151 58.200 -0.621 0.000 1.010 503 S CB -0.512 61.647 63.200 -1.735 0.000 0.891 503 S HN 0.669 nan 8.310 nan 0.000 0.442 504 N N 1.153 119.763 118.700 -0.150 0.000 2.036 504 N HA -0.103 4.638 4.740 0.002 0.000 0.195 504 N C 1.852 177.391 175.510 0.048 0.000 1.037 504 N CA 1.781 54.939 53.050 0.180 0.000 0.855 504 N CB -0.987 37.656 38.487 0.261 0.000 1.033 504 N HN 0.365 nan 8.380 nan 0.000 0.423 505 T N 1.399 115.964 114.554 0.018 0.000 2.759 505 T HA -0.107 4.244 4.350 0.002 0.000 0.269 505 T C 1.991 176.689 174.700 -0.003 0.000 1.042 505 T CA 1.437 63.550 62.100 0.020 0.000 1.140 505 T CB -0.332 68.553 68.868 0.028 0.000 0.864 505 T HN 0.376 nan 8.240 nan 0.000 0.455 506 A N 0.731 123.536 122.820 -0.025 0.000 1.902 506 A HA -0.020 4.301 4.320 0.002 0.000 0.217 506 A C 2.565 180.109 177.584 -0.067 0.000 1.181 506 A CA 1.281 53.327 52.037 0.016 0.000 0.623 506 A CB -0.832 18.259 19.000 0.151 0.000 0.818 506 A HN 0.375 nan 8.150 nan 0.000 0.443 507 V N -0.111 119.651 119.914 -0.253 0.000 2.591 507 V HA -0.135 3.986 4.120 0.002 0.000 0.249 507 V C 2.433 178.314 176.094 -0.354 0.000 1.053 507 V CA 1.623 63.663 62.300 -0.434 0.000 1.068 507 V CB -0.716 30.594 31.823 -0.854 0.000 0.689 507 V HN 0.486 nan 8.190 nan 0.000 0.462 508 R N -0.431 119.958 120.500 -0.184 0.000 2.280 508 R HA 0.038 4.379 4.340 0.002 0.000 0.207 508 R C 1.995 178.272 176.300 -0.038 0.000 1.043 508 R CA 0.549 56.610 56.100 -0.064 0.000 1.006 508 R CB -0.143 30.188 30.300 0.052 0.000 0.885 508 R HN 0.330 nan 8.270 nan 0.000 0.467 509 L N 0.691 121.889 121.223 -0.042 0.000 2.270 509 L HA 0.049 4.390 4.340 0.002 0.000 0.210 509 L C 0.471 177.330 176.870 -0.020 0.000 1.104 509 L CA 0.696 55.528 54.840 -0.013 0.000 0.804 509 L CB -0.301 41.761 42.059 0.005 0.000 0.937 509 L HN 0.146 nan 8.230 nan 0.000 0.450 510 C N 0.474 119.743 119.300 -0.052 0.000 2.679 510 C HA 0.051 4.512 4.460 0.002 0.000 0.417 510 C C 2.029 176.997 174.990 -0.036 0.000 1.302 510 C CA -0.153 58.835 59.018 -0.049 0.000 1.973 510 C CB 0.202 27.881 27.740 -0.103 0.000 2.715 510 C HN 0.442 nan 8.230 nan 0.000 0.628 511 R N 0.888 121.384 120.500 -0.006 0.000 2.342 511 R HA 0.182 4.523 4.340 0.002 0.000 0.204 511 R C 1.220 177.549 176.300 0.049 0.000 0.882 511 R CA 0.272 56.386 56.100 0.024 0.000 1.041 511 R CB -0.045 30.280 30.300 0.041 0.000 1.188 511 R HN 0.834 nan 8.270 nan 0.000 0.598 512 G N -0.030 108.793 108.800 0.038 0.000 2.631 512 G HA2 -0.039 3.922 3.960 0.002 0.000 0.271 512 G HA3 -0.039 3.922 3.960 0.002 0.000 0.271 512 G C -0.151 174.792 174.900 0.072 0.000 1.302 512 G CA -0.296 44.852 45.100 0.080 0.000 1.002 512 G HN 0.127 nan 8.290 nan 0.000 0.519 513 F N -1.306 118.605 119.950 -0.066 0.000 2.437 513 F HA 0.392 4.920 4.527 0.002 0.000 0.288 513 F C 0.195 175.729 175.800 -0.443 0.000 1.085 513 F CA -0.257 57.599 58.000 -0.241 0.000 1.430 513 F CB 0.281 39.125 39.000 -0.260 0.000 1.120 513 F HN 0.237 nan 8.300 nan 0.000 0.556 514 Y N 1.549 121.756 120.300 -0.156 0.000 2.353 514 Y HA 0.457 5.008 4.550 0.002 0.000 0.340 514 Y C -0.584 175.124 175.900 -0.319 0.000 0.972 514 Y CA -1.131 56.755 58.100 -0.357 0.000 1.157 514 Y CB 0.635 38.953 38.460 -0.237 0.000 1.157 514 Y HN -0.225 nan 8.280 nan 0.000 0.495 515 I N 2.726 123.062 120.570 -0.391 0.000 2.437 515 I HA 0.652 4.823 4.170 0.002 0.000 0.298 515 I C 0.631 176.493 176.117 -0.425 0.000 0.984 515 I CA -0.368 60.656 61.300 -0.461 0.000 1.214 515 I CB 1.714 39.223 38.000 -0.819 0.000 1.365 515 I HN 0.687 nan 8.210 nan 0.000 0.469 516 G N 3.630 112.364 108.800 -0.110 0.000 2.481 516 G HA2 0.590 4.551 3.960 0.002 0.000 0.315 516 G HA3 0.590 4.551 3.960 0.002 0.000 0.315 516 G C -1.534 173.434 174.900 0.115 0.000 1.231 516 G CA -0.539 44.596 45.100 0.058 0.000 0.968 516 G HN 0.545 nan 8.290 nan 0.000 0.482 517 Q N 0.942 120.849 119.800 0.180 0.000 2.307 517 Q HA 0.602 4.944 4.340 0.002 0.000 0.262 517 Q C -1.469 174.607 176.000 0.127 0.000 0.961 517 Q CA -0.695 55.047 55.803 -0.101 0.000 0.882 517 Q CB 1.525 30.415 28.738 0.254 0.000 1.264 517 Q HN 0.451 nan 8.270 nan 0.000 0.446 518 L N 4.747 125.930 121.223 -0.066 0.000 2.457 518 L HA 0.407 4.748 4.340 0.002 0.000 0.266 518 L C -1.336 175.567 176.870 0.055 0.000 0.979 518 L CA -0.688 54.237 54.840 0.141 0.000 0.857 518 L CB 1.636 43.733 42.059 0.064 0.000 1.213 518 L HN 0.777 nan 8.230 nan 0.000 0.418 519 D N 2.018 122.524 120.400 0.177 0.000 2.382 519 D HA 0.012 4.654 4.640 0.002 0.000 0.245 519 D C 1.365 177.728 176.300 0.106 0.000 1.120 519 D CA 0.214 54.299 54.000 0.143 0.000 0.890 519 D CB 1.854 42.790 40.800 0.226 0.000 1.201 519 D HN 0.641 nan 8.370 nan 0.000 0.433 520 S N 0.847 116.610 115.700 0.106 0.000 2.520 520 S HA -0.207 4.264 4.470 0.002 0.000 0.249 520 S C 0.887 175.585 174.600 0.163 0.000 0.983 520 S CA 1.136 59.398 58.200 0.103 0.000 0.958 520 S CB -0.056 63.199 63.200 0.092 0.000 0.750 520 S HN 0.618 nan 8.310 nan 0.000 0.527 521 D N -0.483 120.038 120.400 0.202 0.000 2.469 521 D HA 0.140 4.781 4.640 0.002 0.000 0.213 521 D C -0.359 176.010 176.300 0.116 0.000 1.135 521 D CA -0.264 53.931 54.000 0.324 0.000 0.834 521 D CB -0.057 41.017 40.800 0.456 0.000 1.009 521 D HN 0.264 nan 8.370 nan 0.000 0.507 522 D N 0.411 120.815 120.400 0.007 0.000 2.494 522 D HA 0.517 5.158 4.640 0.002 0.000 0.259 522 D C -0.143 176.036 176.300 -0.200 0.000 1.109 522 D CA -0.426 53.438 54.000 -0.228 0.000 1.040 522 D CB 1.283 41.790 40.800 -0.489 0.000 1.175 522 D HN 0.171 nan 8.370 nan 0.000 0.584 523 F N -1.560 118.055 119.950 -0.559 0.000 2.654 523 F HA 0.527 5.055 4.527 0.002 0.000 0.308 523 F C -1.720 173.783 175.800 -0.494 0.000 1.108 523 F CA -1.147 56.601 58.000 -0.420 0.000 0.957 523 F CB 0.584 39.431 39.000 -0.256 0.000 1.309 523 F HN 0.086 nan 8.300 nan 0.000 0.446 524 L N 2.119 123.231 121.223 -0.184 0.000 2.454 524 L HA 0.482 4.823 4.340 0.002 0.000 0.256 524 L C 0.171 177.015 176.870 -0.043 0.000 1.136 524 L CA -0.943 53.763 54.840 -0.223 0.000 0.804 524 L CB 0.741 42.662 42.059 -0.230 0.000 1.181 524 L HN 0.591 nan 8.230 nan 0.000 0.469 525 E N 1.545 121.695 120.200 -0.083 0.000 2.242 525 E HA 0.200 4.552 4.350 0.002 0.000 0.275 525 E C -1.845 174.746 176.600 -0.014 0.000 1.002 525 E CA -1.863 54.529 56.400 -0.012 0.000 0.841 525 E CB 1.261 30.946 29.700 -0.026 0.000 1.109 525 E HN 0.297 nan 8.360 nan 0.000 0.394 526 P HA -0.131 nan 4.420 nan 0.000 0.240 526 P C 0.116 177.411 177.300 -0.009 0.000 1.186 526 P CA 1.159 64.252 63.100 -0.011 0.000 0.755 526 P CB 0.261 31.941 31.700 -0.033 0.000 0.870 527 D N -2.850 117.549 120.400 -0.003 0.000 2.615 527 D HA 0.137 4.778 4.640 0.002 0.000 0.274 527 D C 1.194 177.514 176.300 0.033 0.000 1.512 527 D CA -0.160 53.847 54.000 0.012 0.000 0.803 527 D CB -0.373 40.428 40.800 0.001 0.000 1.182 527 D HN -0.039 nan 8.370 nan 0.000 0.473 528 A N 0.981 123.816 122.820 0.026 0.000 1.858 528 A HA -0.047 4.274 4.320 0.002 0.000 0.216 528 A C 2.257 179.968 177.584 0.213 0.000 1.190 528 A CA 1.827 53.916 52.037 0.087 0.000 0.617 528 A CB -0.791 18.149 19.000 -0.101 0.000 0.827 528 A HN 0.106 nan 8.150 nan 0.000 0.443 529 V N 0.352 120.370 119.914 0.172 0.000 2.287 529 V HA -0.327 3.794 4.120 0.002 0.000 0.248 529 V C 2.578 178.756 176.094 0.140 0.000 1.053 529 V CA 2.521 64.953 62.300 0.221 0.000 1.027 529 V CB -0.882 31.032 31.823 0.151 0.000 0.646 529 V HN 0.825 nan 8.190 nan 0.000 0.447 530 E N 0.172 120.426 120.200 0.090 0.000 2.058 530 E HA -0.238 4.114 4.350 0.002 0.000 0.194 530 E C 2.222 178.846 176.600 0.040 0.000 0.997 530 E CA 1.702 58.135 56.400 0.055 0.000 0.801 530 E CB -0.213 29.512 29.700 0.041 0.000 0.746 530 E HN 0.581 nan 8.360 nan 0.000 0.450 531 L N 0.375 121.624 121.223 0.043 0.000 1.989 531 L HA -0.272 4.069 4.340 0.002 0.000 0.211 531 L C 2.883 179.742 176.870 -0.018 0.000 1.071 531 L CA 1.441 56.287 54.840 0.009 0.000 0.749 531 L CB -0.609 41.458 42.059 0.013 0.000 0.890 531 L HN 0.419 nan 8.230 nan 0.000 0.431 532 C N -0.583 118.725 119.300 0.013 0.000 2.425 532 C HA -0.154 4.307 4.460 0.002 0.000 0.277 532 C C 2.699 177.670 174.990 -0.032 0.000 1.280 532 C CA 0.143 59.118 59.018 -0.071 0.000 1.744 532 C CB -0.826 26.919 27.740 0.007 0.000 1.989 532 C HN 0.404 nan 8.230 nan 0.000 0.491 533 L N 1.150 122.415 121.223 0.069 0.000 2.079 533 L HA -0.135 4.206 4.340 0.002 0.000 0.210 533 L C 2.124 179.012 176.870 0.030 0.000 1.081 533 L CA 1.901 56.773 54.840 0.054 0.000 0.752 533 L CB -0.996 41.059 42.059 -0.008 0.000 0.896 533 L HN 0.340 nan 8.230 nan 0.000 0.433 534 D N -0.661 119.738 120.400 -0.003 0.000 2.117 534 D HA -0.169 4.472 4.640 0.002 0.000 0.197 534 D C 2.038 178.324 176.300 -0.023 0.000 0.987 534 D CA 1.010 55.004 54.000 -0.011 0.000 0.829 534 D CB 0.033 40.819 40.800 -0.023 0.000 0.961 534 D HN 0.353 nan 8.370 nan 0.000 0.460 535 E N 0.063 120.206 120.200 -0.095 0.000 2.106 535 E HA -0.103 4.248 4.350 0.002 0.000 0.192 535 E C 2.253 178.805 176.600 -0.080 0.000 0.984 535 E CA 0.340 56.655 56.400 -0.142 0.000 0.806 535 E CB -0.498 29.034 29.700 -0.281 0.000 0.750 535 E HN 0.430 nan 8.360 nan 0.000 0.458 536 F N 0.891 120.832 119.950 -0.016 0.000 2.146 536 F HA -0.136 4.392 4.527 0.002 0.000 0.298 536 F C 2.505 178.370 175.800 0.109 0.000 1.096 536 F CA 0.667 58.701 58.000 0.057 0.000 1.275 536 F CB 0.050 39.003 39.000 -0.079 0.000 1.008 536 F HN -0.079 nan 8.300 nan 0.000 0.480 537 R N 0.608 121.246 120.500 0.231 0.000 2.189 537 R HA -0.063 4.278 4.340 0.002 0.000 0.223 537 R C 1.720 178.094 176.300 0.123 0.000 1.092 537 R CA 0.937 57.130 56.100 0.155 0.000 0.989 537 R CB -0.309 30.034 30.300 0.072 0.000 0.876 537 R HN 0.211 nan 8.270 nan 0.000 0.457 538 K N -0.854 119.607 120.400 0.102 0.000 2.262 538 K HA -0.001 4.321 4.320 0.002 0.000 0.200 538 K C -0.112 176.544 176.600 0.092 0.000 1.049 538 K CA 0.740 57.069 56.287 0.071 0.000 0.979 538 K CB 0.376 32.894 32.500 0.030 0.000 0.773 538 K HN -0.026 nan 8.250 nan 0.000 0.474 539 D N 0.661 121.140 120.400 0.132 0.000 2.363 539 D HA 0.122 4.763 4.640 0.002 0.000 0.258 539 D C 0.285 176.730 176.300 0.241 0.000 1.259 539 D CA -0.212 53.877 54.000 0.148 0.000 0.921 539 D CB 0.490 41.356 40.800 0.110 0.000 1.201 539 D HN -0.077 nan 8.370 nan 0.000 0.524 540 L N 1.379 122.756 121.223 0.256 0.000 2.784 540 L HA -0.022 4.320 4.340 0.002 0.000 0.247 540 L C 1.734 178.818 176.870 0.357 0.000 1.162 540 L CA 0.352 55.412 54.840 0.366 0.000 0.881 540 L CB -0.237 42.008 42.059 0.309 0.000 1.032 540 L HN 0.211 nan 8.230 nan 0.000 0.446 541 S N -0.664 115.195 115.700 0.265 0.000 2.492 541 S HA 0.143 4.614 4.470 0.002 0.000 0.218 541 S C 0.819 175.552 174.600 0.222 0.000 1.016 541 S CA -0.421 57.905 58.200 0.211 0.000 0.916 541 S CB 0.193 63.474 63.200 0.136 0.000 0.791 541 S HN 0.069 nan 8.310 nan 0.000 0.513 542 L N 1.890 123.277 121.223 0.273 0.000 2.525 542 L HA 0.135 4.476 4.340 0.002 0.000 0.278 542 L C 1.191 178.266 176.870 0.342 0.000 1.218 542 L CA 0.403 55.411 54.840 0.281 0.000 0.878 542 L CB 0.399 42.616 42.059 0.263 0.000 1.127 542 L HN 0.196 nan 8.230 nan 0.000 0.492 543 A N 2.650 125.602 122.820 0.221 0.000 2.085 543 A HA 0.229 4.550 4.320 0.002 0.000 0.208 543 A C 0.619 178.243 177.584 0.067 0.000 1.191 543 A CA 0.525 52.652 52.037 0.150 0.000 0.799 543 A CB 0.213 19.296 19.000 0.138 0.000 0.877 543 A HN 0.653 nan 8.150 nan 0.000 0.473 544 C N -0.624 118.564 119.300 -0.187 0.000 3.181 544 C HA 0.588 5.050 4.460 0.002 0.000 0.362 544 C C -1.676 173.064 174.990 -0.417 0.000 1.125 544 C CA -0.144 58.648 59.018 -0.375 0.000 1.265 544 C CB 0.914 27.916 27.740 -1.231 0.000 1.632 544 C HN 1.053 nan 8.230 nan 0.000 0.525 545 V N 5.645 125.355 119.914 -0.341 0.000 2.686 545 V HA 0.900 5.021 4.120 0.002 0.000 0.306 545 V C -1.370 174.627 176.094 -0.161 0.000 1.065 545 V CA -0.377 61.697 62.300 -0.378 0.000 0.894 545 V CB 1.526 32.894 31.823 -0.758 0.000 1.004 545 V HN 1.224 nan 8.190 nan 0.000 0.424 546 Y N 2.268 122.443 120.300 -0.208 0.000 2.512 546 Y HA 0.929 5.480 4.550 0.002 0.000 0.348 546 Y C 0.237 176.175 175.900 0.063 0.000 0.990 546 Y CA -0.123 57.887 58.100 -0.150 0.000 1.033 546 Y CB 1.694 40.024 38.460 -0.217 0.000 1.259 546 Y HN 0.926 nan 8.280 nan 0.000 0.461 547 T N -1.228 113.398 114.554 0.119 0.000 2.898 547 T HA 0.613 4.965 4.350 0.002 0.000 0.283 547 T C -0.056 174.839 174.700 0.326 0.000 1.059 547 T CA -0.079 62.109 62.100 0.147 0.000 0.958 547 T CB 1.509 70.474 68.868 0.163 0.000 1.594 547 T HN 0.875 nan 8.240 nan 0.000 0.598 548 T N -0.416 114.302 114.554 0.273 0.000 2.768 548 T HA 0.697 5.048 4.350 0.002 0.000 0.268 548 T C -0.955 173.865 174.700 0.200 0.000 0.969 548 T CA -0.465 61.794 62.100 0.265 0.000 1.008 548 T CB 0.723 69.692 68.868 0.167 0.000 1.371 548 T HN 1.085 nan 8.240 nan 0.000 0.587 549 N N -0.904 117.882 118.700 0.144 0.000 3.364 549 N HA 0.545 5.286 4.740 0.002 0.000 0.294 549 N C -1.614 173.941 175.510 0.074 0.000 1.562 549 N CA -1.080 52.060 53.050 0.150 0.000 0.862 549 N CB 0.943 39.579 38.487 0.249 0.000 1.691 549 N HN 0.840 nan 8.380 nan 0.000 0.572 550 R N -0.983 119.543 120.500 0.042 0.000 2.808 550 R HA 0.566 4.907 4.340 0.002 0.000 0.272 550 R C -1.498 174.799 176.300 -0.006 0.000 0.995 550 R CA -0.947 55.156 56.100 0.005 0.000 0.917 550 R CB 1.051 31.334 30.300 -0.029 0.000 1.217 550 R HN 0.478 nan 8.270 nan 0.000 0.471 551 N N 2.111 120.810 118.700 -0.000 0.000 2.434 551 N HA 0.291 5.032 4.740 0.002 0.000 0.272 551 N C -0.688 174.798 175.510 -0.040 0.000 1.040 551 N CA -0.248 52.797 53.050 -0.008 0.000 0.956 551 N CB 1.081 39.575 38.487 0.012 0.000 1.108 551 N HN 0.408 nan 8.380 nan 0.000 0.481 552 I N 0.864 121.392 120.570 -0.070 0.000 2.750 552 I HA 0.240 4.411 4.170 0.002 0.000 0.308 552 I C 0.501 176.563 176.117 -0.092 0.000 1.016 552 I CA -0.809 60.444 61.300 -0.079 0.000 1.098 552 I CB 1.844 39.783 38.000 -0.101 0.000 1.279 552 I HN 0.426 nan 8.210 nan 0.000 0.454 553 D N 2.209 122.563 120.400 -0.076 0.000 2.329 553 D HA 0.176 4.817 4.640 0.002 0.000 0.246 553 D C 1.242 177.470 176.300 -0.121 0.000 1.111 553 D CA -0.403 53.549 54.000 -0.080 0.000 0.941 553 D CB 1.014 41.787 40.800 -0.045 0.000 1.169 553 D HN 0.376 nan 8.370 nan 0.000 0.441 554 R N 2.330 122.768 120.500 -0.103 0.000 2.339 554 R HA -0.052 4.290 4.340 0.002 0.000 0.199 554 R C 0.764 177.022 176.300 -0.069 0.000 1.018 554 R CA 0.907 56.953 56.100 -0.089 0.000 1.036 554 R CB -0.329 30.025 30.300 0.089 0.000 0.899 554 R HN 0.591 nan 8.270 nan 0.000 0.473 555 E N -0.252 119.915 120.200 -0.056 0.000 2.465 555 E HA 0.098 4.449 4.350 0.002 0.000 0.209 555 E C 0.383 176.949 176.600 -0.058 0.000 0.951 555 E CA 0.598 56.978 56.400 -0.033 0.000 0.997 555 E CB 0.514 30.211 29.700 -0.006 0.000 1.025 555 E HN 0.495 nan 8.360 nan 0.000 0.500 556 G N 1.221 109.980 108.800 -0.068 0.000 2.541 556 G HA2 -0.228 3.734 3.960 0.002 0.000 0.201 556 G HA3 -0.228 3.734 3.960 0.002 0.000 0.201 556 G C 0.070 174.961 174.900 -0.015 0.000 1.026 556 G CA -0.124 44.952 45.100 -0.040 0.000 0.687 556 G HN 0.300 nan 8.290 nan 0.000 0.492 557 N N 1.695 120.382 118.700 -0.020 0.000 2.237 557 N HA 0.210 4.951 4.740 0.002 0.000 0.245 557 N C 0.124 175.626 175.510 -0.013 0.000 1.239 557 N CA 0.230 53.273 53.050 -0.013 0.000 0.842 557 N CB 0.761 39.241 38.487 -0.012 0.000 1.089 557 N HN 0.326 nan 8.380 nan 0.000 0.454 558 L N 3.802 125.020 121.223 -0.008 0.000 2.313 558 L HA 0.151 4.492 4.340 0.002 0.000 0.282 558 L C 0.438 177.302 176.870 -0.010 0.000 1.092 558 L CA 0.107 54.941 54.840 -0.009 0.000 0.831 558 L CB 0.398 42.454 42.059 -0.004 0.000 1.159 558 L HN 0.728 nan 8.230 nan 0.000 0.442 559 I N 3.517 124.079 120.570 -0.013 0.000 2.385 559 I HA -0.008 4.163 4.170 0.002 0.000 0.244 559 I C 0.656 176.773 176.117 0.000 0.000 1.089 559 I CA 0.749 62.045 61.300 -0.008 0.000 1.410 559 I CB 0.175 38.169 38.000 -0.011 0.000 1.117 559 I HN 0.822 nan 8.210 nan 0.000 0.429 560 S N -0.705 114.996 115.700 0.002 0.000 2.633 560 S HA 0.273 4.744 4.470 0.002 0.000 0.271 560 S C -1.144 173.465 174.600 0.014 0.000 1.112 560 S CA -1.107 57.099 58.200 0.010 0.000 0.828 560 S CB 1.114 64.324 63.200 0.018 0.000 1.086 560 S HN 0.004 nan 8.310 nan 0.000 0.461 561 N N 0.583 119.295 118.700 0.019 0.000 2.482 561 N HA 0.464 5.205 4.740 0.002 0.000 0.260 561 N C 0.638 176.171 175.510 0.039 0.000 1.236 561 N CA 0.642 53.705 53.050 0.022 0.000 0.938 561 N CB 0.745 39.244 38.487 0.019 0.000 1.128 561 N HN 0.931 nan 8.380 nan 0.000 0.448 562 G N -0.024 108.800 108.800 0.040 0.000 2.599 562 G HA2 0.105 4.066 3.960 0.002 0.000 0.264 562 G HA3 0.105 4.066 3.960 0.002 0.000 0.264 562 G C -0.560 174.373 174.900 0.055 0.000 1.200 562 G CA -0.220 44.917 45.100 0.061 0.000 0.896 562 G HN 0.487 nan 8.290 nan 0.000 0.536 563 Y N 0.788 121.036 120.300 -0.086 0.000 2.511 563 Y HA 0.293 4.844 4.550 0.002 0.000 0.332 563 Y C -0.065 175.577 175.900 -0.431 0.000 1.177 563 Y CA -0.835 57.191 58.100 -0.124 0.000 1.422 563 Y CB 0.675 39.120 38.460 -0.026 0.000 1.271 563 Y HN 0.473 nan 8.280 nan 0.000 0.550 564 N N 7.131 125.522 118.700 -0.515 0.000 2.533 564 N HA 0.112 4.854 4.740 0.002 0.000 0.289 564 N C -2.104 173.296 175.510 -0.183 0.000 1.103 564 N CA -0.617 52.082 53.050 -0.586 0.000 0.877 564 N CB 0.473 38.858 38.487 -0.170 0.000 1.419 564 N HN 0.767 nan 8.380 nan 0.000 0.517 565 W N 7.414 128.653 121.300 -0.102 0.000 2.283 565 W HA 0.358 5.020 4.660 0.002 0.000 0.317 565 W C -2.104 174.481 176.519 0.111 0.000 1.042 565 W CA -2.081 55.248 57.345 -0.028 0.000 1.348 565 W CB 1.417 30.829 29.460 -0.079 0.000 1.216 565 W HN 0.556 nan 8.180 nan 0.000 0.404 566 P HA -0.218 nan 4.420 nan 0.000 0.216 566 P C 0.232 177.586 177.300 0.089 0.000 1.157 566 P CA 1.897 64.969 63.100 -0.046 0.000 0.880 566 P CB 0.197 31.750 31.700 -0.245 0.000 0.791 567 I N -2.581 117.920 120.570 -0.114 0.000 2.433 567 I HA 0.224 4.395 4.170 0.002 0.000 0.292 567 I C -0.191 176.111 176.117 0.309 0.000 1.001 567 I CA -2.019 59.336 61.300 0.091 0.000 1.119 567 I CB 0.316 38.312 38.000 -0.007 0.000 1.289 567 I HN -0.091 nan 8.210 nan 0.000 0.438 568 Y N 5.769 126.202 120.300 0.221 0.000 2.304 568 Y HA 0.531 5.083 4.550 0.002 0.000 0.327 568 Y C 0.242 176.225 175.900 0.139 0.000 1.209 568 Y CA -0.108 58.138 58.100 0.242 0.000 1.299 568 Y CB 1.057 39.691 38.460 0.290 0.000 1.249 568 Y HN 0.727 nan 8.280 nan 0.000 0.519 569 S N 4.709 119.742 115.700 -1.112 0.000 2.542 569 S HA 0.411 4.882 4.470 0.002 0.000 0.276 569 S C -0.148 173.761 174.600 -1.152 0.000 1.148 569 S CA -1.136 56.486 58.200 -0.965 0.000 0.886 569 S CB 1.750 64.707 63.200 -0.405 0.000 1.109 569 S HN 0.859 nan 8.310 nan 0.000 0.458 570 R N 0.952 120.958 120.500 -0.824 0.000 2.096 570 R HA -0.089 4.252 4.340 0.002 0.000 0.235 570 R C 1.201 177.210 176.300 -0.485 0.000 1.127 570 R CA 1.932 57.723 56.100 -0.516 0.000 0.968 570 R CB -0.348 29.777 30.300 -0.291 0.000 0.861 570 R HN 0.701 nan 8.270 nan 0.000 0.440 571 E N 0.616 120.416 120.200 -0.667 0.000 2.150 571 E HA -0.161 4.190 4.350 0.002 0.000 0.193 571 E C 1.728 177.997 176.600 -0.552 0.000 0.985 571 E CA 1.004 56.787 56.400 -1.029 0.000 0.814 571 E CB 0.022 28.777 29.700 -1.575 0.000 0.752 571 E HN 0.029 nan 8.360 nan 0.000 0.466 572 K N 0.312 120.449 120.400 -0.438 0.000 2.167 572 K HA -0.013 4.308 4.320 0.002 0.000 0.203 572 K C 1.737 178.163 176.600 -0.289 0.000 1.052 572 K CA 0.455 56.532 56.287 -0.350 0.000 0.956 572 K CB -0.209 32.047 32.500 -0.406 0.000 0.735 572 K HN 0.125 nan 8.250 nan 0.000 0.451 573 L N 0.830 121.895 121.223 -0.263 0.000 2.109 573 L HA -0.046 4.295 4.340 0.002 0.000 0.207 573 L C 1.580 178.432 176.870 -0.031 0.000 1.086 573 L CA 2.192 56.959 54.840 -0.121 0.000 0.760 573 L CB -0.912 41.105 42.059 -0.070 0.000 0.910 573 L HN 0.394 nan 8.230 nan 0.000 0.437 574 T N -4.418 110.098 114.554 -0.063 0.000 3.163 574 T HA 0.040 4.391 4.350 0.002 0.000 0.260 574 T C 1.467 176.146 174.700 -0.035 0.000 1.156 574 T CA 0.965 63.060 62.100 -0.008 0.000 1.072 574 T CB -0.266 68.731 68.868 0.214 0.000 0.937 574 T HN 0.316 nan 8.240 nan 0.000 0.528 575 S N 0.464 116.138 115.700 -0.043 0.000 2.613 575 S HA 0.700 5.171 4.470 0.002 0.000 0.235 575 S C 0.640 175.136 174.600 -0.172 0.000 1.073 575 S CA -0.008 58.079 58.200 -0.188 0.000 0.899 575 S CB 0.621 63.776 63.200 -0.076 0.000 0.818 575 S HN 0.832 nan 8.310 nan 0.000 0.484 576 A N 1.090 123.866 122.820 -0.073 0.000 2.577 576 A HA 0.678 4.999 4.320 0.002 0.000 0.297 576 A C -0.984 176.463 177.584 -0.228 0.000 1.060 576 A CA -0.739 51.294 52.037 -0.007 0.000 0.697 576 A CB 0.669 19.669 19.000 0.001 0.000 1.281 576 A HN 0.135 nan 8.150 nan 0.000 0.402 577 M N 3.403 122.696 119.600 -0.513 0.000 2.720 577 M HA 0.212 4.693 4.480 0.002 0.000 0.328 577 M C 0.330 176.524 176.300 -0.176 0.000 1.682 577 M CA -0.067 54.849 55.300 -0.641 0.000 1.381 577 M CB -0.969 31.217 32.600 -0.690 0.000 1.868 577 M HN 0.646 nan 8.290 nan 0.000 0.459 578 I N 0.910 121.334 120.570 -0.244 0.000 4.018 578 I HA 0.292 4.463 4.170 0.002 0.000 0.337 578 I C 0.441 176.064 176.117 -0.825 0.000 1.327 578 I CA -0.310 60.786 61.300 -0.341 0.000 1.100 578 I CB -0.075 37.757 38.000 -0.280 0.000 1.025 578 I HN 0.586 nan 8.210 nan 0.000 0.396 579 C N 4.758 123.632 119.300 -0.710 0.000 2.756 579 C HA 0.257 4.719 4.460 0.002 0.000 0.504 579 C C 1.041 175.597 174.990 -0.723 0.000 1.028 579 C CA -0.434 57.876 59.018 -1.179 0.000 1.167 579 C CB -2.116 25.059 27.740 -0.941 0.000 1.444 579 C HN 0.410 nan 8.230 nan 0.000 0.577 580 H N 2.155 121.112 119.070 -0.188 0.000 2.871 580 H HA 0.084 4.641 4.556 0.002 0.000 0.377 580 H C 0.538 175.819 175.328 -0.078 0.000 1.307 580 H CA 0.653 56.681 56.048 -0.033 0.000 1.449 580 H CB 0.299 30.117 29.762 0.094 0.000 1.452 580 H HN 0.582 nan 8.280 nan 0.000 0.619 581 H N 0.350 119.427 119.070 0.011 0.000 2.502 581 H HA 0.093 4.650 4.556 0.002 0.000 0.327 581 H C -0.533 174.702 175.328 -0.155 0.000 1.099 581 H CA -0.328 55.568 56.048 -0.254 0.000 1.323 581 H CB 0.757 30.071 29.762 -0.747 0.000 1.450 581 H HN 0.322 nan 8.280 nan 0.000 0.502 582 F N 3.889 123.815 119.950 -0.039 0.000 2.444 582 F HA 0.426 4.955 4.527 0.002 0.000 0.342 582 F C -0.779 175.046 175.800 0.042 0.000 1.121 582 F CA -1.002 56.960 58.000 -0.063 0.000 0.997 582 F CB 0.649 39.720 39.000 0.117 0.000 1.130 582 F HN 0.362 nan 8.300 nan 0.000 0.454 583 R N 5.377 125.722 120.500 -0.258 0.000 2.604 583 R HA 0.697 5.038 4.340 0.002 0.000 0.287 583 R C -1.165 174.987 176.300 -0.246 0.000 0.970 583 R CA -0.851 55.104 56.100 -0.242 0.000 0.946 583 R CB 1.687 31.849 30.300 -0.230 0.000 1.127 583 R HN 0.861 nan 8.270 nan 0.000 0.473 584 M N 3.763 123.298 119.600 -0.107 0.000 2.124 584 M HA 0.451 4.932 4.480 0.002 0.000 0.280 584 M C -1.788 174.700 176.300 0.313 0.000 0.954 584 M CA -0.622 54.684 55.300 0.010 0.000 0.958 584 M CB 0.944 33.570 32.600 0.043 0.000 1.611 584 M HN 0.623 nan 8.290 nan 0.000 0.449 585 F N 0.810 120.883 119.950 0.205 0.000 2.546 585 F HA 0.781 5.309 4.527 0.002 0.000 0.320 585 F C -0.150 175.600 175.800 -0.083 0.000 1.076 585 F CA -1.024 57.054 58.000 0.130 0.000 0.928 585 F CB 1.026 40.069 39.000 0.071 0.000 1.189 585 F HN 0.358 nan 8.300 nan 0.000 0.465 586 T N 1.521 116.046 114.554 -0.048 0.000 2.919 586 T HA 0.382 4.733 4.350 0.002 0.000 0.302 586 T C 1.219 175.639 174.700 -0.467 0.000 1.031 586 T CA 0.365 62.135 62.100 -0.550 0.000 1.127 586 T CB 0.975 69.517 68.868 -0.543 0.000 0.952 586 T HN 0.917 nan 8.240 nan 0.000 0.540 587 A N 4.993 127.269 122.820 -0.907 0.000 1.883 587 A HA -0.121 4.200 4.320 0.002 0.000 0.217 587 A C 2.310 179.698 177.584 -0.327 0.000 1.186 587 A CA 2.038 53.760 52.037 -0.525 0.000 0.624 587 A CB -0.612 18.030 19.000 -0.597 0.000 0.822 587 A HN 0.935 nan 8.150 nan 0.000 0.444 588 R N -0.378 119.774 120.500 -0.580 0.000 2.096 588 R HA -0.174 4.167 4.340 0.002 0.000 0.240 588 R C 2.322 178.497 176.300 -0.209 0.000 1.139 588 R CA 1.736 57.590 56.100 -0.410 0.000 0.952 588 R CB -0.509 29.418 30.300 -0.621 0.000 0.854 588 R HN 0.448 nan 8.270 nan 0.000 0.436 589 A N 0.219 122.949 122.820 -0.149 0.000 1.908 589 A HA -0.240 4.081 4.320 0.002 0.000 0.218 589 A C 1.942 179.521 177.584 -0.008 0.000 1.181 589 A CA 1.532 53.550 52.037 -0.031 0.000 0.627 589 A CB -1.198 17.818 19.000 0.026 0.000 0.818 589 A HN 0.751 nan 8.150 nan 0.000 0.445 590 W N 1.357 122.567 121.300 -0.150 0.000 2.338 590 W HA -0.154 4.507 4.660 0.002 0.000 0.304 590 W C 1.419 177.833 176.519 -0.176 0.000 1.212 590 W CA 1.826 59.044 57.345 -0.211 0.000 1.264 590 W CB -0.169 29.240 29.460 -0.084 0.000 1.142 590 W HN 0.330 nan 8.180 nan 0.000 0.512 591 N N 0.455 119.186 118.700 0.051 0.000 2.571 591 N HA -0.051 4.690 4.740 0.002 0.000 0.189 591 N C 1.102 176.528 175.510 -0.140 0.000 1.154 591 N CA 0.964 53.970 53.050 -0.074 0.000 0.907 591 N CB -0.327 38.178 38.487 0.030 0.000 0.977 591 N HN 0.317 nan 8.380 nan 0.000 0.449 592 L N -0.416 120.722 121.223 -0.142 0.000 2.693 592 L HA 0.115 4.456 4.340 0.002 0.000 0.235 592 L C 0.947 177.732 176.870 -0.141 0.000 1.127 592 L CA 0.083 54.883 54.840 -0.065 0.000 0.914 592 L CB 0.211 42.298 42.059 0.046 0.000 1.193 592 L HN 0.067 nan 8.230 nan 0.000 0.502 593 T N -4.838 109.525 114.554 -0.318 0.000 2.841 593 T HA 0.291 4.642 4.350 0.002 0.000 0.276 593 T C 0.453 174.855 174.700 -0.498 0.000 1.003 593 T CA -0.696 61.169 62.100 -0.391 0.000 0.995 593 T CB 1.327 69.896 68.868 -0.497 0.000 1.260 593 T HN 0.050 nan 8.240 nan 0.000 0.581 594 E N 0.416 120.341 120.200 -0.458 0.000 2.394 594 E HA 0.401 4.752 4.350 0.002 0.000 0.191 594 E C 1.188 177.487 176.600 -0.502 0.000 1.044 594 E CA -0.160 55.995 56.400 -0.408 0.000 0.939 594 E CB -0.434 29.103 29.700 -0.271 0.000 1.089 594 E HN 0.984 nan 8.360 nan 0.000 0.456 595 G N 1.470 109.756 108.800 -0.856 0.000 2.575 595 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 595 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 595 G C -0.320 174.280 174.900 -0.499 0.000 1.264 595 G CA -0.478 44.114 45.100 -0.846 0.000 0.935 595 G HN 0.238 nan 8.290 nan 0.000 0.568 596 F N 1.183 121.095 119.950 -0.063 0.000 2.371 596 F HA 0.439 4.968 4.527 0.002 0.000 0.329 596 F C 1.034 176.785 175.800 -0.082 0.000 1.107 596 F CA -0.335 57.632 58.000 -0.055 0.000 1.137 596 F CB 0.999 40.010 39.000 0.018 0.000 1.214 596 F HN 0.463 nan 8.300 nan 0.000 0.536 597 N N 2.066 120.824 118.700 0.097 0.000 2.401 597 N HA 0.016 4.757 4.740 0.002 0.000 0.255 597 N C -0.039 175.491 175.510 0.032 0.000 1.110 597 N CA 0.196 53.250 53.050 0.007 0.000 0.949 597 N CB 0.537 38.992 38.487 -0.052 0.000 1.110 597 N HN 0.693 nan 8.380 nan 0.000 0.490 598 E N 1.188 121.396 120.200 0.013 0.000 2.437 598 E HA 0.014 4.365 4.350 0.002 0.000 0.189 598 E C 0.708 177.297 176.600 -0.018 0.000 1.054 598 E CA -0.022 56.382 56.400 0.007 0.000 0.874 598 E CB 0.348 30.056 29.700 0.014 0.000 1.011 598 E HN 0.690 nan 8.360 nan 0.000 0.474 599 S N -0.098 115.577 115.700 -0.041 0.000 2.539 599 S HA 0.104 4.575 4.470 0.002 0.000 0.226 599 S C 0.967 175.514 174.600 -0.089 0.000 1.054 599 S CA -0.572 57.598 58.200 -0.049 0.000 0.910 599 S CB -0.238 62.934 63.200 -0.047 0.000 0.818 599 S HN 0.257 nan 8.310 nan 0.000 0.490 600 I N 0.312 120.776 120.570 -0.176 0.000 2.472 600 I HA 0.518 4.689 4.170 0.002 0.000 0.290 600 I C 0.633 176.645 176.117 -0.175 0.000 1.016 600 I CA -0.542 60.507 61.300 -0.419 0.000 1.348 600 I CB 1.390 39.017 38.000 -0.621 0.000 1.417 600 I HN -0.083 nan 8.210 nan 0.000 0.521 601 S N 3.575 119.283 115.700 0.014 0.000 2.593 601 S HA 0.081 4.552 4.470 0.002 0.000 0.217 601 S C -0.148 174.562 174.600 0.184 0.000 0.966 601 S CA 0.189 58.486 58.200 0.161 0.000 0.914 601 S CB -0.865 62.477 63.200 0.237 0.000 0.776 601 S HN 0.965 nan 8.310 nan 0.000 0.523 602 N N -2.225 116.604 118.700 0.216 0.000 3.545 602 N HA 0.497 5.238 4.740 0.002 0.000 0.227 602 N C -0.373 175.266 175.510 0.215 0.000 1.380 602 N CA -0.282 52.904 53.050 0.226 0.000 0.892 602 N CB 0.419 39.059 38.487 0.255 0.000 1.441 602 N HN -0.004 nan 8.380 nan 0.000 0.497 603 A N -1.555 121.397 122.820 0.219 0.000 3.330 603 A HA -0.178 4.144 4.320 0.002 0.000 0.248 603 A C 1.123 178.797 177.584 0.151 0.000 1.237 603 A CA 0.707 52.876 52.037 0.221 0.000 1.268 603 A CB -2.470 16.661 19.000 0.219 0.000 1.128 603 A HN 0.996 nan 8.150 nan 0.000 0.922 604 V N 1.588 121.589 119.914 0.144 0.000 2.453 604 V HA -0.330 3.791 4.120 0.002 0.000 0.252 604 V C 2.502 178.727 176.094 0.219 0.000 1.068 604 V CA 2.788 65.182 62.300 0.156 0.000 1.070 604 V CB -0.689 31.242 31.823 0.179 0.000 0.664 604 V HN 0.935 nan 8.190 nan 0.000 0.461 605 D N -1.091 119.465 120.400 0.260 0.000 2.120 605 D HA -0.219 4.422 4.640 0.002 0.000 0.202 605 D C 2.154 178.655 176.300 0.335 0.000 0.972 605 D CA 1.040 55.240 54.000 0.332 0.000 0.837 605 D CB -0.733 40.275 40.800 0.347 0.000 0.989 605 D HN 0.418 nan 8.370 nan 0.000 0.469 606 Y N 1.851 122.205 120.300 0.090 0.000 2.256 606 Y HA -0.154 4.397 4.550 0.002 0.000 0.288 606 Y C 1.763 177.610 175.900 -0.088 0.000 1.155 606 Y CA 1.451 59.539 58.100 -0.019 0.000 1.203 606 Y CB -0.707 37.664 38.460 -0.148 0.000 0.980 606 Y HN 0.024 nan 8.280 nan 0.000 0.530 607 D N -0.819 119.549 120.400 -0.053 0.000 2.097 607 D HA -0.207 4.434 4.640 0.002 0.000 0.197 607 D C 2.223 178.376 176.300 -0.246 0.000 0.984 607 D CA 1.391 55.267 54.000 -0.207 0.000 0.826 607 D CB -0.189 40.523 40.800 -0.146 0.000 0.973 607 D HN 0.247 nan 8.370 nan 0.000 0.460 608 M N -0.418 119.012 119.600 -0.284 0.000 2.059 608 M HA -0.143 4.339 4.480 0.002 0.000 0.259 608 M C 1.455 177.411 176.300 -0.573 0.000 1.072 608 M CA 1.643 56.592 55.300 -0.586 0.000 1.117 608 M CB -1.027 31.057 32.600 -0.861 0.000 1.320 608 M HN 0.157 nan 8.290 nan 0.000 0.408 609 Y N -0.656 119.591 120.300 -0.089 0.000 2.569 609 Y HA -0.112 4.439 4.550 0.002 0.000 0.293 609 Y C 1.988 177.883 175.900 -0.009 0.000 1.144 609 Y CA 0.613 58.737 58.100 0.040 0.000 1.321 609 Y CB -0.774 37.737 38.460 0.084 0.000 0.982 609 Y HN 0.225 nan 8.280 nan 0.000 0.558 610 L N 0.213 121.398 121.223 -0.064 0.000 2.068 610 L HA -0.085 4.256 4.340 0.002 0.000 0.204 610 L C 2.004 178.788 176.870 -0.144 0.000 1.076 610 L CA 1.580 56.327 54.840 -0.156 0.000 0.753 610 L CB -0.606 41.261 42.059 -0.319 0.000 0.910 610 L HN 0.043 nan 8.230 nan 0.000 0.439 611 K N -0.826 119.458 120.400 -0.193 0.000 2.147 611 K HA -0.101 4.220 4.320 0.002 0.000 0.205 611 K C 1.967 178.495 176.600 -0.120 0.000 1.049 611 K CA 0.995 57.167 56.287 -0.192 0.000 0.936 611 K CB -0.146 32.173 32.500 -0.301 0.000 0.722 611 K HN 0.283 nan 8.250 nan 0.000 0.446 612 L N 1.100 122.280 121.223 -0.072 0.000 2.341 612 L HA -0.055 4.286 4.340 0.002 0.000 0.214 612 L C 2.161 179.252 176.870 0.368 0.000 1.115 612 L CA 0.664 55.569 54.840 0.110 0.000 0.820 612 L CB -0.172 41.941 42.059 0.090 0.000 0.944 612 L HN 0.216 nan 8.230 nan 0.000 0.452 613 S N -1.672 114.106 115.700 0.130 0.000 2.607 613 S HA -0.053 4.418 4.470 0.002 0.000 0.224 613 S C 1.369 175.950 174.600 -0.032 0.000 0.969 613 S CA 0.307 58.372 58.200 -0.225 0.000 0.927 613 S CB -0.012 62.921 63.200 -0.445 0.000 0.772 613 S HN 0.461 nan 8.310 nan 0.000 0.533 614 E N 0.596 120.828 120.200 0.053 0.000 2.307 614 E HA 0.108 4.459 4.350 0.002 0.000 0.195 614 E C 1.547 178.275 176.600 0.213 0.000 0.975 614 E CA 0.436 56.907 56.400 0.118 0.000 0.878 614 E CB 0.183 29.947 29.700 0.107 0.000 0.845 614 E HN 0.397 nan 8.360 nan 0.000 0.488 615 V N 0.135 120.162 119.914 0.188 0.000 2.878 615 V HA 0.154 4.276 4.120 0.002 0.000 0.250 615 V C 0.948 177.016 176.094 -0.044 0.000 1.075 615 V CA 1.029 63.433 62.300 0.174 0.000 1.096 615 V CB 0.454 32.387 31.823 0.183 0.000 0.724 615 V HN 0.260 nan 8.190 nan 0.000 0.467 616 G N -0.135 108.714 108.800 0.082 0.000 2.576 616 G HA2 0.489 4.450 3.960 0.002 0.000 0.290 616 G HA3 0.489 4.450 3.960 0.002 0.000 0.290 616 G C -3.377 171.680 174.900 0.261 0.000 1.442 616 G CA -0.905 44.247 45.100 0.086 0.000 0.792 616 G HN -0.112 nan 8.290 nan 0.000 0.491 617 P HA 0.394 nan 4.420 nan 0.000 0.276 617 P C -1.020 176.518 177.300 0.398 0.000 1.235 617 P CA -0.041 63.234 63.100 0.292 0.000 0.772 617 P CB 0.846 32.650 31.700 0.174 0.000 0.871 618 F N 2.728 122.617 119.950 -0.102 0.000 2.403 618 F HA 0.589 5.117 4.527 0.002 0.000 0.326 618 F C 0.992 176.673 175.800 -0.198 0.000 1.081 618 F CA -0.755 57.044 58.000 -0.336 0.000 1.041 618 F CB 1.052 39.423 39.000 -1.048 0.000 1.234 618 F HN 0.168 nan 8.300 nan 0.000 0.503 619 K N 0.963 121.349 120.400 -0.024 0.000 2.507 619 K HA 0.227 4.548 4.320 0.002 0.000 0.251 619 K C -1.345 175.122 176.600 -0.221 0.000 0.943 619 K CA -0.435 55.812 56.287 -0.066 0.000 0.794 619 K CB 0.814 33.233 32.500 -0.134 0.000 1.188 619 K HN 0.749 nan 8.250 nan 0.000 0.428 620 H N 4.979 123.835 119.070 -0.356 0.000 2.467 620 H HA 0.506 5.063 4.556 0.002 0.000 0.331 620 H C -0.704 174.402 175.328 -0.371 0.000 1.120 620 H CA -0.768 54.879 56.048 -0.669 0.000 1.270 620 H CB 0.966 30.386 29.762 -0.570 0.000 1.466 620 H HN 0.527 nan 8.280 nan 0.000 0.504 621 I N 4.412 124.551 120.570 -0.718 0.000 2.418 621 I HA 0.056 4.228 4.170 0.002 0.000 0.287 621 I C -0.161 175.526 176.117 -0.717 0.000 1.008 621 I CA -0.775 60.193 61.300 -0.554 0.000 1.104 621 I CB 1.461 39.292 38.000 -0.281 0.000 1.264 621 I HN 0.594 nan 8.210 nan 0.000 0.438 622 N N 7.809 126.167 118.700 -0.569 0.000 3.124 622 N HA 0.236 4.977 4.740 0.002 0.000 0.284 622 N C -0.805 174.610 175.510 -0.158 0.000 1.209 622 N CA 0.041 52.874 53.050 -0.362 0.000 1.149 622 N CB 0.411 38.742 38.487 -0.261 0.000 1.434 622 N HN 0.523 nan 8.380 nan 0.000 0.529 623 K N 0.616 120.958 120.400 -0.097 0.000 2.527 623 K HA 0.465 4.786 4.320 0.002 0.000 0.260 623 K C -0.482 176.130 176.600 0.019 0.000 0.937 623 K CA -0.649 55.616 56.287 -0.037 0.000 0.826 623 K CB 2.254 34.729 32.500 -0.042 0.000 1.359 623 K HN 0.093 nan 8.250 nan 0.000 0.434 624 I N 2.097 122.679 120.570 0.021 0.000 2.294 624 I HA 0.098 4.269 4.170 0.002 0.000 0.295 624 I C 0.260 176.400 176.117 0.038 0.000 1.098 624 I CA -0.411 60.913 61.300 0.040 0.000 1.277 624 I CB 0.106 38.115 38.000 0.015 0.000 1.434 624 I HN 0.651 nan 8.210 nan 0.000 0.498 625 C N 4.884 124.236 119.300 0.087 0.000 3.336 625 C HA 0.240 4.701 4.460 0.002 0.000 0.291 625 C C 0.336 175.357 174.990 0.051 0.000 1.363 625 C CA -0.358 58.699 59.018 0.066 0.000 1.737 625 C CB -1.071 26.745 27.740 0.127 0.000 2.274 625 C HN 0.654 nan 8.230 nan 0.000 0.663 626 Y N 1.535 121.773 120.300 -0.102 0.000 2.545 626 Y HA 0.482 5.034 4.550 0.002 0.000 0.348 626 Y C -0.789 174.931 175.900 -0.301 0.000 1.002 626 Y CA -0.662 57.317 58.100 -0.201 0.000 1.039 626 Y CB 1.020 39.449 38.460 -0.052 0.000 1.271 626 Y HN 0.081 nan 8.280 nan 0.000 0.467 627 N N 4.492 122.742 118.700 -0.749 0.000 2.491 627 N HA 0.287 5.028 4.740 0.002 0.000 0.274 627 N C -1.562 173.581 175.510 -0.613 0.000 1.023 627 N CA -0.645 51.966 53.050 -0.732 0.000 0.902 627 N CB 2.108 39.711 38.487 -1.473 0.000 1.267 627 N HN 0.544 nan 8.380 nan 0.000 0.503 628 R N 2.188 122.570 120.500 -0.197 0.000 2.338 628 R HA 0.418 4.760 4.340 0.002 0.000 0.317 628 R C -0.748 175.506 176.300 -0.077 0.000 0.968 628 R CA -0.510 55.553 56.100 -0.061 0.000 0.849 628 R CB 1.021 31.417 30.300 0.159 0.000 1.128 628 R HN 0.159 nan 8.270 nan 0.000 0.448 629 V N 5.762 125.617 119.914 -0.098 0.000 2.649 629 V HA 0.286 4.407 4.120 0.002 0.000 0.292 629 V C -0.140 175.809 176.094 -0.241 0.000 1.055 629 V CA -0.526 61.666 62.300 -0.180 0.000 1.023 629 V CB 1.197 32.884 31.823 -0.225 0.000 0.992 629 V HN 0.582 nan 8.190 nan 0.000 0.480 630 L N 4.138 125.170 121.223 -0.318 0.000 2.319 630 L HA 0.717 5.058 4.340 0.002 0.000 0.267 630 L C -0.343 176.253 176.870 -0.457 0.000 1.011 630 L CA -0.318 54.369 54.840 -0.255 0.000 0.818 630 L CB 1.843 43.873 42.059 -0.049 0.000 1.316 630 L HN 0.773 nan 8.230 nan 0.000 0.432 637 I N 2.191 122.772 120.570 0.019 0.000 3.204 637 I HA 0.596 4.767 4.170 0.002 0.000 0.313 637 I C 0.904 177.027 176.117 0.010 0.000 1.082 637 I CA -0.627 60.681 61.300 0.014 0.000 1.033 637 I CB 1.369 39.377 38.000 0.014 0.000 1.304 637 I HN 0.374 nan 8.210 nan 0.000 0.536 638 K N -0.402 120.001 120.400 0.005 0.000 2.588 638 K HA 0.318 4.639 4.320 0.002 0.000 0.216 638 K C 0.852 177.449 176.600 -0.004 0.000 1.382 638 K CA -0.202 56.085 56.287 0.000 0.000 1.008 638 K CB 0.447 32.947 32.500 -0.000 0.000 1.138 638 K HN 0.274 nan 8.250 nan 0.000 0.619 639 K N 0.295 120.693 120.400 -0.004 0.000 2.335 639 K HA 0.244 4.566 4.320 0.002 0.000 0.195 639 K C 1.076 177.667 176.600 -0.014 0.000 1.058 639 K CA 0.140 56.422 56.287 -0.009 0.000 0.988 639 K CB 0.249 32.746 32.500 -0.005 0.000 0.880 639 K HN -0.068 nan 8.250 nan 0.000 0.513 640 L N 1.575 122.795 121.223 -0.006 0.000 2.313 640 L HA -0.104 4.238 4.340 0.002 0.000 0.214 640 L C 1.127 177.991 176.870 -0.010 0.000 1.119 640 L CA 1.566 56.403 54.840 -0.005 0.000 0.809 640 L CB -0.081 41.985 42.059 0.012 0.000 0.933 640 L HN 0.116 nan 8.230 nan 0.000 0.449 641 D N -0.962 119.434 120.400 -0.006 0.000 2.289 641 D HA -0.052 4.590 4.640 0.002 0.000 0.207 641 D C 2.238 178.525 176.300 -0.021 0.000 0.966 641 D CA 0.491 54.488 54.000 -0.005 0.000 0.868 641 D CB 0.307 41.106 40.800 -0.001 0.000 0.943 641 D HN 0.175 nan 8.370 nan 0.000 0.514 642 I N 1.944 122.497 120.570 -0.029 0.000 2.133 642 I HA -0.249 3.922 4.170 0.002 0.000 0.238 642 I C 2.588 178.665 176.117 -0.066 0.000 1.074 642 I CA 1.266 62.544 61.300 -0.037 0.000 1.342 642 I CB -1.082 36.900 38.000 -0.031 0.000 1.053 642 I HN 0.129 nan 8.210 nan 0.000 0.404 643 Q N 0.778 120.515 119.800 -0.105 0.000 2.291 643 Q HA -0.196 4.145 4.340 0.002 0.000 0.206 643 Q C 1.900 177.706 176.000 -0.324 0.000 0.976 643 Q CA 1.347 57.006 55.803 -0.240 0.000 0.875 643 Q CB -0.309 28.276 28.738 -0.255 0.000 0.927 643 Q HN 0.389 nan 8.270 nan 0.000 0.450 644 K N 0.978 121.303 120.400 -0.124 0.000 2.025 644 K HA -0.170 4.151 4.320 0.002 0.000 0.207 644 K C 1.965 178.607 176.600 0.070 0.000 1.049 644 K CA 1.546 57.829 56.287 -0.007 0.000 0.933 644 K CB 0.041 32.564 32.500 0.039 0.000 0.714 644 K HN 0.369 nan 8.250 nan 0.000 0.438 645 E N 0.821 121.040 120.200 0.032 0.000 2.427 645 E HA -0.138 4.213 4.350 0.002 0.000 0.196 645 E C 1.614 178.287 176.600 0.121 0.000 1.028 645 E CA 0.556 56.996 56.400 0.066 0.000 0.864 645 E CB 0.064 29.759 29.700 -0.008 0.000 0.813 645 E HN 0.290 nan 8.360 nan 0.000 0.514 646 N N -0.611 118.117 118.700 0.048 0.000 2.092 646 N HA -0.176 4.565 4.740 0.002 0.000 0.189 646 N C 1.749 177.371 175.510 0.186 0.000 1.040 646 N CA 1.014 54.101 53.050 0.061 0.000 0.845 646 N CB -0.139 38.318 38.487 -0.050 0.000 1.017 646 N HN 0.320 nan 8.380 nan 0.000 0.426 647 H N -1.053 118.096 119.070 0.132 0.000 2.387 647 H HA -0.149 4.408 4.556 0.002 0.000 0.299 647 H C 1.799 177.222 175.328 0.159 0.000 1.099 647 H CA 1.279 57.399 56.048 0.119 0.000 1.315 647 H CB -0.124 29.706 29.762 0.113 0.000 1.380 647 H HN 0.305 nan 8.280 nan 0.000 0.513 648 F N 1.915 122.004 119.950 0.232 0.000 2.126 648 F HA -0.218 4.311 4.527 0.002 0.000 0.299 648 F C 1.999 177.918 175.800 0.198 0.000 1.096 648 F CA 1.313 59.461 58.000 0.248 0.000 1.255 648 F CB 0.154 39.289 39.000 0.226 0.000 0.997 648 F HN -0.122 nan 8.300 nan 0.000 0.479 649 K N 0.163 120.828 120.400 0.442 0.000 2.031 649 K HA -0.036 4.285 4.320 0.002 0.000 0.205 649 K C 2.054 178.738 176.600 0.141 0.000 1.049 649 K CA 1.345 57.838 56.287 0.343 0.000 0.939 649 K CB -0.969 31.698 32.500 0.278 0.000 0.717 649 K HN 0.154 nan 8.250 nan 0.000 0.438 650 V N 0.570 120.555 119.914 0.118 0.000 2.231 650 V HA -0.288 3.833 4.120 0.002 0.000 0.248 650 V C 2.208 178.269 176.094 -0.054 0.000 1.054 650 V CA 1.909 64.239 62.300 0.051 0.000 1.015 650 V CB -0.577 31.299 31.823 0.089 0.000 0.638 650 V HN 0.040 nan 8.190 nan 0.000 0.444 651 V N 0.218 120.060 119.914 -0.120 0.000 2.282 651 V HA -0.372 3.750 4.120 0.002 0.000 0.249 651 V C 2.232 178.082 176.094 -0.407 0.000 1.057 651 V CA 2.739 64.870 62.300 -0.282 0.000 1.032 651 V CB -1.054 30.537 31.823 -0.386 0.000 0.645 651 V HN 0.660 nan 8.190 nan 0.000 0.447 652 N N -0.387 118.021 118.700 -0.487 0.000 2.223 652 N HA -0.175 4.567 4.740 0.002 0.000 0.185 652 N C 1.718 177.063 175.510 -0.276 0.000 1.016 652 N CA 1.383 54.096 53.050 -0.561 0.000 0.863 652 N CB -0.002 37.980 38.487 -0.843 0.000 0.983 652 N HN 0.591 nan 8.380 nan 0.000 0.429 653 E N -1.198 118.926 120.200 -0.126 0.000 2.385 653 E HA 0.139 4.491 4.350 0.002 0.000 0.194 653 E C 1.569 178.141 176.600 -0.046 0.000 1.013 653 E CA 0.134 56.520 56.400 -0.023 0.000 0.866 653 E CB 0.296 30.024 29.700 0.047 0.000 0.832 653 E HN 0.157 nan 8.360 nan 0.000 0.500 654 S N 0.958 116.603 115.700 -0.092 0.000 2.419 654 S HA -0.052 4.419 4.470 0.002 0.000 0.233 654 S C 1.554 176.093 174.600 -0.101 0.000 1.016 654 S CA 0.412 58.557 58.200 -0.092 0.000 0.974 654 S CB -0.045 63.083 63.200 -0.120 0.000 0.786 654 S HN 0.251 nan 8.310 nan 0.000 0.492 655 L N 2.538 123.683 121.223 -0.129 0.000 2.549 655 L HA -0.035 4.306 4.340 0.002 0.000 0.230 655 L C 2.187 179.028 176.870 -0.048 0.000 1.162 655 L CA 1.270 56.041 54.840 -0.116 0.000 0.834 655 L CB -1.365 40.599 42.059 -0.159 0.000 0.947 655 L HN 0.446 nan 8.230 nan 0.000 0.452 656 S N 0.288 115.973 115.700 -0.026 0.000 2.537 656 S HA -0.192 4.279 4.470 0.002 0.000 0.240 656 S C 1.650 176.244 174.600 -0.010 0.000 0.981 656 S CA 0.439 58.644 58.200 0.008 0.000 0.948 656 S CB -0.638 62.574 63.200 0.020 0.000 0.759 656 S HN 0.685 nan 8.310 nan 0.000 0.531 657 R N 0.982 121.461 120.500 -0.035 0.000 2.416 657 R HA 0.117 4.458 4.340 0.002 0.000 0.205 657 R C 0.754 177.033 176.300 -0.035 0.000 1.150 657 R CA 0.662 56.735 56.100 -0.046 0.000 1.139 657 R CB -0.880 29.378 30.300 -0.069 0.000 0.861 657 R HN 0.459 nan 8.270 nan 0.000 0.480 658 L N 0.431 121.647 121.223 -0.012 0.000 2.872 658 L HA 0.339 4.680 4.340 0.002 0.000 0.245 658 L C 0.653 177.526 176.870 0.006 0.000 1.211 658 L CA -0.027 54.816 54.840 0.006 0.000 1.013 658 L CB 0.532 42.611 42.059 0.034 0.000 1.326 658 L HN 0.522 nan 8.230 nan 0.000 0.525 659 G N 1.660 110.456 108.800 -0.007 0.000 2.273 659 G HA2 -0.282 3.679 3.960 0.002 0.000 0.280 659 G HA3 -0.282 3.679 3.960 0.002 0.000 0.280 659 G C 0.027 174.932 174.900 0.008 0.000 1.047 659 G CA 0.072 45.168 45.100 -0.007 0.000 0.869 659 G HN 0.395 nan 8.290 nan 0.000 0.502 660 I N -0.415 120.170 120.570 0.024 0.000 2.355 660 I HA 0.364 4.535 4.170 0.002 0.000 0.288 660 I C 0.712 176.855 176.117 0.044 0.000 0.999 660 I CA -0.970 60.355 61.300 0.042 0.000 1.163 660 I CB 1.503 39.545 38.000 0.070 0.000 1.316 660 I HN -0.122 nan 8.210 nan 0.000 0.454 661 K N 4.789 125.202 120.400 0.021 0.000 2.436 661 K HA 0.081 4.402 4.320 0.002 0.000 0.198 661 K C 1.521 178.107 176.600 -0.024 0.000 1.174 661 K CA 0.333 56.624 56.287 0.007 0.000 0.951 661 K CB 0.156 32.648 32.500 -0.013 0.000 1.040 661 K HN 0.530 nan 8.250 nan 0.000 0.536 662 K N -0.237 120.118 120.400 -0.075 0.000 2.519 662 K HA -0.049 4.273 4.320 0.002 0.000 0.196 662 K C -0.093 176.238 176.600 -0.448 0.000 1.041 662 K CA 0.875 57.010 56.287 -0.253 0.000 0.954 662 K CB -0.116 32.191 32.500 -0.321 0.000 0.774 662 K HN 0.012 nan 8.250 nan 0.000 0.480 663 Y N 0.119 120.438 120.300 0.032 0.000 2.581 663 Y HA 0.386 4.937 4.550 0.002 0.000 0.345 663 Y C -0.784 175.228 175.900 0.187 0.000 1.036 663 Y CA -1.303 56.864 58.100 0.111 0.000 1.042 663 Y CB 2.460 40.973 38.460 0.089 0.000 1.289 663 Y HN -0.239 nan 8.280 nan 0.000 0.471 664 K N 1.959 122.639 120.400 0.466 0.000 2.541 664 K HA 0.234 4.555 4.320 0.002 0.000 0.250 664 K C -1.959 174.793 176.600 0.253 0.000 0.950 664 K CA -0.775 55.690 56.287 0.295 0.000 0.805 664 K CB 1.166 33.763 32.500 0.162 0.000 1.166 664 K HN 0.771 nan 8.250 nan 0.000 0.430 665 Y N 3.552 123.838 120.300 -0.024 0.000 2.594 665 Y HA 0.178 4.729 4.550 0.002 0.000 0.344 665 Y C -0.833 174.962 175.900 -0.175 0.000 1.185 665 Y CA 0.218 58.087 58.100 -0.385 0.000 1.565 665 Y CB 0.256 38.431 38.460 -0.475 0.000 1.415 665 Y HN 0.384 nan 8.280 nan 0.000 0.488 666 S N 7.042 122.562 115.700 -0.300 0.000 2.617 666 S HA 0.425 4.896 4.470 0.002 0.000 0.283 666 S C -2.553 171.875 174.600 -0.287 0.000 1.189 666 S CA -1.426 56.652 58.200 -0.203 0.000 1.036 666 S CB 1.267 64.415 63.200 -0.086 0.000 1.014 666 S HN 0.475 nan 8.310 nan 0.000 0.522 667 P HA 0.122 nan 4.420 nan 0.000 0.269 667 P C 0.408 177.625 177.300 -0.138 0.000 1.209 667 P CA -0.359 62.652 63.100 -0.149 0.000 0.776 667 P CB 0.438 32.091 31.700 -0.078 0.000 0.876 668 L N 1.968 123.107 121.223 -0.140 0.000 2.509 668 L HA 0.205 4.546 4.340 0.002 0.000 0.222 668 L C 0.067 176.884 176.870 -0.088 0.000 1.123 668 L CA 1.638 56.403 54.840 -0.125 0.000 0.856 668 L CB -0.148 41.823 42.059 -0.147 0.000 0.985 668 L HN 0.361 nan 8.230 nan 0.000 0.456 669 T N -1.239 113.267 114.554 -0.079 0.000 2.739 669 T HA 0.265 4.616 4.350 0.002 0.000 0.303 669 T C -0.678 173.991 174.700 -0.053 0.000 1.389 669 T CA -0.190 61.874 62.100 -0.060 0.000 1.001 669 T CB 1.306 70.139 68.868 -0.058 0.000 1.436 669 T HN 0.163 nan 8.240 nan 0.000 0.500 670 N N 0.533 119.208 118.700 -0.042 0.000 2.635 670 N HA 0.317 5.058 4.740 0.002 0.000 0.307 670 N C -0.772 174.718 175.510 -0.034 0.000 1.433 670 N CA -0.418 52.611 53.050 -0.035 0.000 0.973 670 N CB 0.104 38.575 38.487 -0.026 0.000 1.304 670 N HN 0.475 nan 8.380 nan 0.000 0.507 671 L N 0.628 121.825 121.223 -0.043 0.000 2.277 671 L HA 0.386 4.727 4.340 0.002 0.000 0.284 671 L C 0.272 177.114 176.870 -0.048 0.000 1.028 671 L CA -0.492 54.323 54.840 -0.041 0.000 0.835 671 L CB 0.554 42.587 42.059 -0.043 0.000 1.215 671 L HN 0.066 nan 8.230 nan 0.000 0.425 672 N N 2.160 120.837 118.700 -0.038 0.000 2.184 672 N HA -0.346 4.395 4.740 0.002 0.000 0.188 672 N C 1.074 176.552 175.510 -0.054 0.000 0.923 672 N CA 2.620 55.647 53.050 -0.038 0.000 0.897 672 N CB -0.126 38.346 38.487 -0.026 0.000 1.060 672 N HN 0.660 nan 8.380 nan 0.000 0.763 673 E N -0.773 119.397 120.200 -0.050 0.000 2.204 673 E HA -0.068 4.283 4.350 0.002 0.000 0.195 673 E C 0.497 177.039 176.600 -0.097 0.000 0.990 673 E CA 0.338 56.700 56.400 -0.062 0.000 0.821 673 E CB -0.105 29.568 29.700 -0.045 0.000 0.750 673 E HN 0.369 nan 8.360 nan 0.000 0.477 674 C N 1.462 120.705 119.300 -0.095 0.000 2.593 674 C HA 0.182 4.643 4.460 0.002 0.000 0.409 674 C C 1.002 175.890 174.990 -0.170 0.000 1.304 674 C CA -0.425 58.524 59.018 -0.114 0.000 2.007 674 C CB -0.166 27.523 27.740 -0.086 0.000 2.614 674 C HN 0.251 nan 8.230 nan 0.000 0.585 675 R N 3.069 123.446 120.500 -0.206 0.000 2.596 675 R HA 0.196 4.537 4.340 0.002 0.000 0.369 675 R C 0.216 176.446 176.300 -0.116 0.000 1.042 675 R CA -0.105 55.803 56.100 -0.320 0.000 1.120 675 R CB -0.129 29.810 30.300 -0.603 0.000 1.353 675 R HN 0.728 nan 8.270 nan 0.000 0.564 676 K N 1.377 121.740 120.400 -0.060 0.000 2.382 676 K HA 0.041 4.362 4.320 0.002 0.000 0.275 676 K C -0.124 176.466 176.600 -0.015 0.000 1.009 676 K CA 0.373 56.661 56.287 0.003 0.000 0.970 676 K CB 0.378 32.831 32.500 -0.079 0.000 0.934 676 K HN -0.053 nan 8.250 nan 0.000 0.479 677 Y N -1.661 118.483 120.300 -0.260 0.000 2.753 677 Y HA 0.735 5.286 4.550 0.002 0.000 0.324 677 Y C -0.246 175.424 175.900 -0.383 0.000 1.147 677 Y CA -1.419 56.389 58.100 -0.486 0.000 1.173 677 Y CB 1.367 39.293 38.460 -0.890 0.000 1.361 677 Y HN 0.478 nan 8.280 nan 0.000 0.545 678 T N -0.035 114.259 114.554 -0.434 0.000 3.393 678 T HA 0.299 4.650 4.350 0.002 0.000 0.359 678 T C -2.545 172.004 174.700 -0.253 0.000 1.380 678 T CA -0.641 61.274 62.100 -0.308 0.000 1.132 678 T CB 0.084 68.843 68.868 -0.182 0.000 1.284 678 T HN 0.627 nan 8.240 nan 0.000 0.477 679 W N 4.740 126.026 121.300 -0.024 0.000 2.387 679 W HA 0.444 5.105 4.660 0.002 0.000 0.310 679 W C 0.725 177.311 176.519 0.112 0.000 1.181 679 W CA -0.650 56.708 57.345 0.021 0.000 1.333 679 W CB 0.561 29.914 29.460 -0.178 0.000 1.286 679 W HN 0.659 nan 8.180 nan 0.000 0.455 680 E N 3.194 123.588 120.200 0.324 0.000 2.175 680 E HA 0.424 4.775 4.350 0.002 0.000 0.278 680 E C -0.402 176.340 176.600 0.237 0.000 0.969 680 E CA -0.966 55.569 56.400 0.225 0.000 0.796 680 E CB 1.432 31.193 29.700 0.101 0.000 1.104 680 E HN 0.321 nan 8.360 nan 0.000 0.395 681 K N 2.061 122.529 120.400 0.112 0.000 2.149 681 K HA 0.368 4.689 4.320 0.002 0.000 0.245 681 K C 0.192 176.739 176.600 -0.090 0.000 1.024 681 K CA -0.416 55.798 56.287 -0.121 0.000 0.899 681 K CB 0.259 32.665 32.500 -0.157 0.000 1.038 681 K HN 0.571 nan 8.250 nan 0.000 0.496 682 I N 0.000 120.478 120.570 -0.153 0.000 2.984 682 I HA 0.000 4.171 4.170 0.002 0.000 0.288 682 I CA 0.000 61.246 61.300 -0.089 0.000 1.566 682 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 682 I HN 0.000 nan 8.210 nan 0.000 0.494