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 3hyx_1_F DATA FIRST_RESID 2 DATA SEQUENCE AKHVVVIGGG VGGIATAYNL RNLMPDLKIT LISDRPYFGF TPAFPHLAMG DATA SEQUENCE WRKFEDISVP LAPLLPKFNI EFINEKAESI DPDANTVTTQ SGKKIEYDYL DATA SEQUENCE VIATGPKLVF GAEGQEENST SICTAEHALE TQKKLQELYA NPGPVVIGAI DATA SEQUENCE PGVSXFGPAY EFALMLHYEL KKRGIRYKVP MTFITSEPYL GHFGVGGIGA DATA SEQUENCE SKRLVEDLFA ERNIDWIANV AVKAIEPDKV IYEDLNGNTH EVPAKFTMFM DATA SEQUENCE PSFQGPEVVA SAGDKVANPA NKMVIVNRcF QNPTYKNIFG VGVVTAIPPI DATA SEQUENCE EKTPIPTGVP KTGMMIEQMA MAVAHNIVND IRNNPDKYAP RLSAICIADF DATA SEQUENCE GEDAGFFFAD PVIPPRERVI TKMGKWAHYF KTAFEKYFLW KVRNGNIAPS DATA SEQUENCE FEEKVLEIFL KVHPIELcKD cEGAPGSRc 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.642 177.584 0.097 0.000 1.274 2 A CA 0.000 52.075 52.037 0.063 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 K N 1.161 121.643 120.400 0.137 0.000 2.107 3 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 3 K C -0.359 176.398 176.600 0.263 0.000 1.012 3 K CA -0.191 56.220 56.287 0.208 0.000 0.920 3 K CB 0.637 33.312 32.500 0.292 0.000 1.033 3 K HN 0.866 nan 8.250 nan 0.000 0.478 4 H N -0.175 118.997 119.070 0.170 0.000 2.505 4 H HA 0.414 4.970 4.556 -0.000 0.000 0.338 4 H C -1.374 174.093 175.328 0.232 0.000 1.057 4 H CA -0.852 55.293 56.048 0.161 0.000 1.202 4 H CB 1.657 31.494 29.762 0.124 0.000 1.466 4 H HN 0.220 nan 8.280 nan 0.000 0.499 5 V N 6.113 126.167 119.914 0.233 0.000 2.680 5 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 5 V C -1.350 174.708 176.094 -0.060 0.000 1.052 5 V CA -0.439 61.917 62.300 0.093 0.000 0.908 5 V CB 1.791 33.703 31.823 0.148 0.000 1.001 5 V HN 0.540 nan 8.190 nan 0.000 0.431 6 V N 6.556 126.391 119.914 -0.132 0.000 2.495 6 V HA 0.526 4.646 4.120 -0.000 0.000 0.298 6 V C -0.381 175.663 176.094 -0.083 0.000 1.031 6 V CA -0.484 61.742 62.300 -0.124 0.000 0.871 6 V CB 1.997 33.713 31.823 -0.177 0.000 0.988 6 V HN 0.732 nan 8.190 nan 0.000 0.432 7 V N 6.581 126.484 119.914 -0.018 0.000 2.384 7 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 7 V C -0.123 175.969 176.094 -0.004 0.000 1.020 7 V CA -0.403 61.894 62.300 -0.005 0.000 0.850 7 V CB 1.572 33.411 31.823 0.028 0.000 0.987 7 V HN 0.668 nan 8.190 nan 0.000 0.436 8 I N 4.587 125.145 120.570 -0.020 0.000 2.304 8 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 8 I C 0.702 176.823 176.117 0.006 0.000 1.018 8 I CA -0.012 61.279 61.300 -0.014 0.000 1.260 8 I CB 1.219 39.199 38.000 -0.033 0.000 1.390 8 I HN 0.844 nan 8.210 nan 0.000 0.475 9 G N 3.530 112.345 108.800 0.025 0.000 3.162 9 G HA2 0.086 4.046 3.960 -0.000 0.000 0.599 9 G HA3 0.086 4.046 3.960 -0.000 0.000 0.599 9 G C -0.121 174.825 174.900 0.077 0.000 1.335 9 G CA -0.632 44.490 45.100 0.037 0.000 1.091 9 G HN 0.941 nan 8.290 nan 0.000 0.570 10 G N 0.555 109.420 108.800 0.109 0.000 3.741 10 G HA2 0.658 4.618 3.960 -0.000 0.000 0.263 10 G HA3 0.658 4.618 3.960 -0.000 0.000 0.263 10 G C 0.753 175.776 174.900 0.204 0.000 1.175 10 G CA 0.844 46.043 45.100 0.165 0.000 1.642 10 G HN 1.255 nan 8.290 nan 0.000 0.644 11 G N -0.824 108.083 108.800 0.177 0.000 3.217 11 G HA2 0.380 4.340 3.960 -0.000 0.000 0.213 11 G HA3 0.380 4.340 3.960 -0.000 0.000 0.213 11 G C 0.993 176.077 174.900 0.308 0.000 1.294 11 G CA 0.013 45.261 45.100 0.248 0.000 0.987 11 G HN 0.025 nan 8.290 nan 0.000 0.584 12 V N 1.081 121.179 119.914 0.306 0.000 2.252 12 V HA -0.127 3.993 4.120 -0.000 0.000 0.249 12 V C 3.103 179.284 176.094 0.145 0.000 1.056 12 V CA 2.850 65.323 62.300 0.288 0.000 1.022 12 V CB -1.267 30.654 31.823 0.164 0.000 0.641 12 V HN 0.829 nan 8.190 nan 0.000 0.445 13 G N -0.029 108.823 108.800 0.087 0.000 2.587 13 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 13 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 13 G C 1.661 176.575 174.900 0.023 0.000 1.240 13 G CA 1.116 46.245 45.100 0.048 0.000 0.794 13 G HN 0.611 nan 8.290 nan 0.000 0.580 14 G N 0.815 109.631 108.800 0.027 0.000 2.476 14 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 14 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 14 G C 1.703 176.566 174.900 -0.061 0.000 1.164 14 G CA 1.084 46.187 45.100 0.006 0.000 0.768 14 G HN 0.331 nan 8.290 nan 0.000 0.560 15 I N 1.694 122.188 120.570 -0.127 0.000 2.252 15 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 15 I C 3.271 179.104 176.117 -0.473 0.000 1.102 15 I CA 1.241 62.289 61.300 -0.421 0.000 1.385 15 I CB -1.289 36.355 38.000 -0.593 0.000 1.064 15 I HN 0.272 nan 8.210 nan 0.000 0.414 16 A N 0.686 123.363 122.820 -0.239 0.000 1.902 16 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 16 A C 2.415 179.954 177.584 -0.075 0.000 1.181 16 A CA 2.356 54.311 52.037 -0.137 0.000 0.623 16 A CB -1.024 17.968 19.000 -0.014 0.000 0.818 16 A HN 0.433 nan 8.150 nan 0.000 0.443 17 T N 0.443 114.962 114.554 -0.059 0.000 2.737 17 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 17 T C 2.243 176.924 174.700 -0.031 0.000 1.038 17 T CA 1.556 63.631 62.100 -0.043 0.000 1.144 17 T CB -0.538 68.311 68.868 -0.033 0.000 0.866 17 T HN 0.583 nan 8.240 nan 0.000 0.434 18 A N 0.766 123.570 122.820 -0.027 0.000 1.902 18 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 18 A C 2.144 179.813 177.584 0.141 0.000 1.181 18 A CA 1.355 53.417 52.037 0.042 0.000 0.623 18 A CB -0.950 18.078 19.000 0.047 0.000 0.818 18 A HN 0.478 nan 8.150 nan 0.000 0.443 19 Y N 0.236 120.467 120.300 -0.116 0.000 2.220 19 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 19 Y C 2.371 178.173 175.900 -0.162 0.000 1.129 19 Y CA 1.007 58.995 58.100 -0.186 0.000 1.161 19 Y CB -1.061 37.227 38.460 -0.287 0.000 0.997 19 Y HN 0.346 nan 8.280 nan 0.000 0.522 20 N N 0.084 118.805 118.700 0.034 0.000 2.058 20 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 20 N C 1.989 177.459 175.510 -0.066 0.000 1.037 20 N CA 1.139 54.172 53.050 -0.029 0.000 0.848 20 N CB -0.766 37.705 38.487 -0.026 0.000 1.021 20 N HN 0.211 nan 8.380 nan 0.000 0.422 21 L N 0.253 121.440 121.223 -0.061 0.000 2.013 21 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 21 L C 2.485 179.319 176.870 -0.060 0.000 1.073 21 L CA 1.320 56.112 54.840 -0.080 0.000 0.753 21 L CB -0.351 41.674 42.059 -0.057 0.000 0.890 21 L HN 0.167 nan 8.230 nan 0.000 0.432 22 R N 0.862 121.345 120.500 -0.029 0.000 2.091 22 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 22 R C 1.747 178.009 176.300 -0.065 0.000 1.136 22 R CA 2.165 58.246 56.100 -0.032 0.000 0.959 22 R CB -0.688 29.596 30.300 -0.025 0.000 0.856 22 R HN 0.402 nan 8.270 nan 0.000 0.437 23 N N -0.607 118.039 118.700 -0.091 0.000 2.396 23 N HA 0.023 4.763 4.740 -0.000 0.000 0.180 23 N C 1.148 176.606 175.510 -0.085 0.000 1.028 23 N CA 0.907 53.901 53.050 -0.094 0.000 0.893 23 N CB 0.075 38.497 38.487 -0.108 0.000 0.967 23 N HN 0.188 nan 8.380 nan 0.000 0.440 24 L N -0.702 120.456 121.223 -0.108 0.000 2.509 24 L HA 0.234 4.574 4.340 -0.000 0.000 0.222 24 L C 0.394 177.202 176.870 -0.103 0.000 1.123 24 L CA 0.312 55.069 54.840 -0.139 0.000 0.856 24 L CB 0.217 42.129 42.059 -0.245 0.000 0.985 24 L HN 0.200 nan 8.230 nan 0.000 0.456 25 M N -0.807 118.748 119.600 -0.075 0.000 2.571 25 M HA 0.194 4.674 4.480 -0.000 0.000 0.179 25 M C -2.422 173.861 176.300 -0.028 0.000 1.009 25 M CA -0.829 54.441 55.300 -0.050 0.000 0.864 25 M CB 1.235 33.800 32.600 -0.058 0.000 3.064 25 M HN -0.269 nan 8.290 nan 0.000 0.364 26 P HA -0.085 nan 4.420 nan 0.000 0.223 26 P C 0.609 177.909 177.300 -0.000 0.000 1.151 26 P CA 1.189 64.282 63.100 -0.012 0.000 0.787 26 P CB -0.023 31.669 31.700 -0.013 0.000 0.788 27 D N -0.411 119.990 120.400 0.001 0.000 2.183 27 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 27 D C 0.993 177.304 176.300 0.019 0.000 0.969 27 D CA 0.303 54.308 54.000 0.009 0.000 0.842 27 D CB -0.848 39.958 40.800 0.010 0.000 0.957 27 D HN 0.129 nan 8.370 nan 0.000 0.484 28 L N 1.380 122.617 121.223 0.023 0.000 2.490 28 L HA 0.063 4.403 4.340 -0.000 0.000 0.274 28 L C 0.257 177.163 176.870 0.059 0.000 1.201 28 L CA 0.048 54.916 54.840 0.047 0.000 0.869 28 L CB 0.333 42.413 42.059 0.035 0.000 1.123 28 L HN -0.172 nan 8.230 nan 0.000 0.484 29 K N 5.484 125.934 120.400 0.084 0.000 2.234 29 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 29 K C -1.194 175.529 176.600 0.205 0.000 1.039 29 K CA -0.393 55.937 56.287 0.071 0.000 0.928 29 K CB 0.473 32.933 32.500 -0.066 0.000 1.039 29 K HN 0.666 nan 8.250 nan 0.000 0.470 30 I N 2.813 123.487 120.570 0.174 0.000 2.498 30 I HA 0.233 4.403 4.170 -0.000 0.000 0.290 30 I C -0.705 175.547 176.117 0.227 0.000 1.032 30 I CA -0.646 60.784 61.300 0.216 0.000 1.073 30 I CB 2.462 40.547 38.000 0.142 0.000 1.251 30 I HN 0.519 nan 8.210 nan 0.000 0.426 31 T N 6.544 121.260 114.554 0.271 0.000 2.861 31 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 31 T C -0.869 173.922 174.700 0.151 0.000 1.003 31 T CA -0.465 61.776 62.100 0.235 0.000 0.977 31 T CB 1.904 70.975 68.868 0.339 0.000 0.996 31 T HN 0.335 nan 8.240 nan 0.000 0.448 32 L N 3.957 125.272 121.223 0.154 0.000 2.325 32 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 32 L C -1.299 175.595 176.870 0.040 0.000 1.004 32 L CA -0.764 54.161 54.840 0.142 0.000 0.823 32 L CB 0.688 42.897 42.059 0.249 0.000 1.236 32 L HN 0.641 nan 8.230 nan 0.000 0.415 33 I N 4.137 124.698 120.570 -0.016 0.000 2.339 33 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 33 I C -0.154 175.918 176.117 -0.074 0.000 0.994 33 I CA -0.063 61.169 61.300 -0.112 0.000 1.191 33 I CB 1.715 39.670 38.000 -0.075 0.000 1.343 33 I HN 0.517 nan 8.210 nan 0.000 0.458 34 S N 3.343 118.956 115.700 -0.144 0.000 2.546 34 S HA 0.239 4.709 4.470 -0.000 0.000 0.272 34 S C 0.187 174.753 174.600 -0.056 0.000 1.140 34 S CA -0.786 57.403 58.200 -0.019 0.000 0.920 34 S CB 1.237 64.545 63.200 0.179 0.000 1.083 34 S HN 0.723 nan 8.310 nan 0.000 0.476 35 D N 2.878 123.254 120.400 -0.039 0.000 2.312 35 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 35 D C 0.390 176.668 176.300 -0.037 0.000 0.964 35 D CA 0.681 54.654 54.000 -0.044 0.000 0.877 35 D CB 0.015 40.789 40.800 -0.043 0.000 0.924 35 D HN 0.359 nan 8.370 nan 0.000 0.515 36 R N 0.621 121.092 120.500 -0.048 0.000 2.460 36 R HA 0.298 4.638 4.340 -0.000 0.000 0.303 36 R C -1.788 174.536 176.300 0.040 0.000 0.968 36 R CA -1.714 54.293 56.100 -0.155 0.000 0.889 36 R CB 1.691 31.689 30.300 -0.504 0.000 1.123 36 R HN -0.021 nan 8.270 nan 0.000 0.455 37 P HA -0.080 nan 4.420 nan 0.000 0.231 37 P C -0.598 176.797 177.300 0.159 0.000 1.168 37 P CA 0.960 64.208 63.100 0.246 0.000 0.779 37 P CB 0.136 31.990 31.700 0.256 0.000 0.844 38 Y N -1.532 118.880 120.300 0.186 0.000 2.457 38 Y HA 0.642 5.192 4.550 -0.000 0.000 0.333 38 Y C -0.378 175.644 175.900 0.203 0.000 1.119 38 Y CA -2.568 55.631 58.100 0.166 0.000 1.143 38 Y CB 0.267 38.858 38.460 0.217 0.000 1.230 38 Y HN -0.261 nan 8.280 nan 0.000 0.469 39 F N 2.219 122.317 119.950 0.246 0.000 2.404 39 F HA 0.733 5.260 4.527 -0.000 0.000 0.345 39 F C 0.154 176.206 175.800 0.420 0.000 1.110 39 F CA -0.779 57.359 58.000 0.229 0.000 1.130 39 F CB 0.941 40.011 39.000 0.117 0.000 1.129 39 F HN 0.832 nan 8.300 nan 0.000 0.500 40 G N 6.028 114.578 108.800 -0.417 0.000 2.437 40 G HA2 0.284 4.244 3.960 -0.000 0.000 0.315 40 G HA3 0.284 4.244 3.960 -0.000 0.000 0.315 40 G C -1.412 173.023 174.900 -0.775 0.000 1.210 40 G CA -0.608 44.388 45.100 -0.173 0.000 0.943 40 G HN 0.708 nan 8.290 nan 0.000 0.471 41 F N 4.704 124.288 119.950 -0.611 0.000 2.604 41 F HA 0.128 4.655 4.527 -0.000 0.000 0.337 41 F C 2.120 177.541 175.800 -0.632 0.000 1.294 41 F CA 0.016 57.758 58.000 -0.430 0.000 1.066 41 F CB 0.193 39.174 39.000 -0.031 0.000 1.391 41 F HN 0.519 nan 8.300 nan 0.000 0.652 42 T N 2.236 116.086 114.554 -1.174 0.000 2.803 42 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 42 T C -0.529 173.560 174.700 -1.019 0.000 1.052 42 T CA 0.822 61.952 62.100 -1.616 0.000 1.136 42 T CB -1.229 67.057 68.868 -0.970 0.000 0.864 42 T HN 0.366 nan 8.240 nan 0.000 0.467 43 P HA 0.139 nan 4.420 nan 0.000 0.226 43 P C 1.169 178.439 177.300 -0.051 0.000 1.146 43 P CA 1.125 63.925 63.100 -0.499 0.000 0.773 43 P CB -0.351 30.958 31.700 -0.652 0.000 0.772 44 A N -2.391 120.431 122.820 0.004 0.000 2.275 44 A HA 0.064 4.384 4.320 -0.000 0.000 0.212 44 A C 1.458 179.378 177.584 0.561 0.000 1.201 44 A CA 0.025 52.299 52.037 0.396 0.000 0.843 44 A CB -1.093 18.163 19.000 0.426 0.000 0.873 44 A HN -0.030 nan 8.150 nan 0.000 0.492 45 F N 0.973 121.056 119.950 0.221 0.000 2.095 45 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 45 F C -0.359 175.551 175.800 0.183 0.000 1.104 45 F CA 1.127 59.231 58.000 0.174 0.000 1.232 45 F CB -2.085 36.973 39.000 0.097 0.000 0.987 45 F HN 0.185 nan 8.300 nan 0.000 0.475 46 P HA -0.154 nan 4.420 nan 0.000 0.216 46 P C 1.189 178.586 177.300 0.161 0.000 1.150 46 P CA 1.878 65.139 63.100 0.269 0.000 0.843 46 P CB -0.204 31.625 31.700 0.215 0.000 0.787 47 H N -1.537 117.692 119.070 0.266 0.000 2.357 47 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 47 H C 1.837 177.261 175.328 0.161 0.000 1.082 47 H CA 0.896 57.085 56.048 0.235 0.000 1.342 47 H CB -1.161 28.852 29.762 0.418 0.000 1.389 47 H HN -0.005 nan 8.280 nan 0.000 0.511 48 L N 0.665 122.105 121.223 0.362 0.000 2.079 48 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 48 L C 2.332 179.282 176.870 0.133 0.000 1.081 48 L CA 1.682 56.671 54.840 0.249 0.000 0.752 48 L CB -0.767 41.449 42.059 0.262 0.000 0.896 48 L HN 0.297 nan 8.230 nan 0.000 0.433 49 A N -1.366 121.531 122.820 0.130 0.000 1.930 49 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 49 A C 2.122 179.746 177.584 0.067 0.000 1.175 49 A CA 1.810 53.917 52.037 0.117 0.000 0.627 49 A CB -0.452 18.654 19.000 0.177 0.000 0.815 49 A HN 0.441 nan 8.150 nan 0.000 0.443 50 M N -1.665 117.873 119.600 -0.102 0.000 2.558 50 M HA 0.114 4.593 4.480 -0.000 0.000 0.255 50 M C 1.504 177.538 176.300 -0.443 0.000 1.113 50 M CA 0.978 55.992 55.300 -0.477 0.000 1.097 50 M CB -0.827 31.018 32.600 -1.258 0.000 1.426 50 M HN 0.809 nan 8.290 nan 0.000 0.488 51 G N -1.118 107.595 108.800 -0.144 0.000 2.131 51 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 51 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 51 G C 0.132 175.209 174.900 0.295 0.000 0.990 51 G CA 0.038 45.182 45.100 0.073 0.000 0.671 51 G HN 0.499 nan 8.290 nan 0.000 0.521 52 W N 0.317 121.746 121.300 0.215 0.000 3.127 52 W HA 0.509 5.169 4.660 -0.000 0.000 0.344 52 W C 0.887 177.535 176.519 0.214 0.000 1.151 52 W CA -0.558 56.919 57.345 0.220 0.000 1.765 52 W CB 0.009 29.638 29.460 0.282 0.000 1.085 52 W HN 0.094 nan 8.180 nan 0.000 0.596 53 R N 0.357 121.093 120.500 0.394 0.000 2.808 53 R HA 0.460 4.800 4.340 -0.000 0.000 0.272 53 R C -0.560 175.880 176.300 0.233 0.000 0.995 53 R CA -1.062 55.215 56.100 0.295 0.000 0.917 53 R CB 2.001 32.489 30.300 0.312 0.000 1.217 53 R HN -0.171 nan 8.270 nan 0.000 0.471 54 K N 0.974 121.486 120.400 0.187 0.000 2.159 54 K HA 0.249 4.569 4.320 -0.000 0.000 0.266 54 K C 0.870 177.575 176.600 0.176 0.000 0.975 54 K CA -0.380 56.007 56.287 0.167 0.000 0.865 54 K CB 1.248 33.821 32.500 0.122 0.000 1.087 54 K HN 0.459 nan 8.250 nan 0.000 0.446 55 F N 3.464 123.440 119.950 0.042 0.000 2.115 55 F HA -0.313 4.214 4.527 -0.000 0.000 0.300 55 F C 1.651 177.451 175.800 -0.000 0.000 1.092 55 F CA 1.945 59.945 58.000 -0.000 0.000 1.245 55 F CB 0.228 39.178 39.000 -0.083 0.000 0.995 55 F HN 0.721 nan 8.300 nan 0.000 0.481 56 E N -0.326 119.752 120.200 -0.202 0.000 2.130 56 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 56 E C 1.487 177.982 176.600 -0.175 0.000 0.998 56 E CA 1.644 57.891 56.400 -0.254 0.000 0.806 56 E CB -0.630 29.023 29.700 -0.077 0.000 0.738 56 E HN 0.474 nan 8.360 nan 0.000 0.459 57 D N 1.076 121.438 120.400 -0.062 0.000 2.234 57 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 57 D C 1.709 178.012 176.300 0.004 0.000 0.962 57 D CA 0.925 54.920 54.000 -0.008 0.000 0.855 57 D CB 0.073 40.901 40.800 0.047 0.000 0.951 57 D HN 0.484 nan 8.370 nan 0.000 0.500 58 I N -1.684 118.897 120.570 0.018 0.000 3.736 58 I HA 0.272 4.442 4.170 -0.000 0.000 0.338 58 I C -0.218 175.956 176.117 0.094 0.000 1.558 58 I CA -0.500 60.872 61.300 0.121 0.000 1.147 58 I CB 0.367 38.529 38.000 0.270 0.000 1.275 58 I HN -0.250 nan 8.210 nan 0.000 0.454 59 S N -0.272 115.388 115.700 -0.067 0.000 2.579 59 S HA 0.845 5.315 4.470 -0.000 0.000 0.272 59 S C -0.902 173.709 174.600 0.018 0.000 1.141 59 S CA -0.688 57.472 58.200 -0.066 0.000 0.843 59 S CB 2.440 65.298 63.200 -0.569 0.000 1.122 59 S HN 0.021 nan 8.310 nan 0.000 0.468 60 V N 1.972 122.000 119.914 0.190 0.000 2.524 60 V HA 0.497 4.617 4.120 -0.000 0.000 0.297 60 V C -2.860 173.324 176.094 0.149 0.000 1.035 60 V CA -1.751 60.637 62.300 0.147 0.000 0.867 60 V CB 1.798 33.721 31.823 0.167 0.000 1.004 60 V HN 0.823 nan 8.190 nan 0.000 0.426 61 P HA 0.305 nan 4.420 nan 0.000 0.276 61 P C 0.778 178.044 177.300 -0.057 0.000 1.253 61 P CA -0.018 63.116 63.100 0.057 0.000 0.766 61 P CB 0.837 32.564 31.700 0.045 0.000 0.845 62 L N 2.678 123.782 121.223 -0.198 0.000 2.131 62 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 62 L C 2.392 178.944 176.870 -0.531 0.000 1.087 62 L CA 1.379 55.939 54.840 -0.467 0.000 0.767 62 L CB -0.886 40.616 42.059 -0.928 0.000 0.917 62 L HN 0.352 nan 8.230 nan 0.000 0.441 63 A N 1.312 123.876 122.820 -0.427 0.000 1.859 63 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 63 A C -0.078 177.469 177.584 -0.063 0.000 1.198 63 A CA 2.002 53.971 52.037 -0.115 0.000 0.629 63 A CB -1.979 17.082 19.000 0.102 0.000 0.830 63 A HN 0.317 nan 8.150 nan 0.000 0.446 64 P HA 0.031 nan 4.420 nan 0.000 0.237 64 P C 1.183 178.416 177.300 -0.111 0.000 1.178 64 P CA 0.386 63.447 63.100 -0.064 0.000 0.766 64 P CB 0.138 31.811 31.700 -0.045 0.000 0.876 65 L N -1.032 120.114 121.223 -0.128 0.000 2.187 65 L HA 0.109 4.449 4.340 -0.000 0.000 0.197 65 L C 2.110 178.877 176.870 -0.172 0.000 1.090 65 L CA 1.282 56.035 54.840 -0.144 0.000 0.781 65 L CB -1.225 40.801 42.059 -0.054 0.000 0.956 65 L HN -0.237 nan 8.230 nan 0.000 0.463 66 L N 0.286 121.469 121.223 -0.066 0.000 2.043 66 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 66 L C -0.214 176.647 176.870 -0.015 0.000 1.075 66 L CA 1.470 56.350 54.840 0.067 0.000 0.752 66 L CB -2.245 39.876 42.059 0.103 0.000 0.891 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 P HA -0.219 nan 4.420 nan 0.000 0.217 67 P C 1.283 178.457 177.300 -0.211 0.000 1.151 67 P CA 1.473 64.521 63.100 -0.088 0.000 0.849 67 P CB -0.065 31.591 31.700 -0.073 0.000 0.787 68 K N -1.589 118.554 120.400 -0.429 0.000 2.218 68 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 68 K C 0.913 177.095 176.600 -0.697 0.000 1.046 68 K CA 1.262 57.145 56.287 -0.673 0.000 0.933 68 K CB -0.534 31.328 32.500 -1.063 0.000 0.728 68 K HN 0.309 nan 8.250 nan 0.000 0.454 69 F N 0.289 120.165 119.950 -0.125 0.000 2.735 69 F HA 0.253 4.780 4.527 -0.000 0.000 0.304 69 F C -0.225 175.524 175.800 -0.085 0.000 1.119 69 F CA -0.891 57.014 58.000 -0.158 0.000 1.280 69 F CB 0.110 38.930 39.000 -0.300 0.000 0.994 69 F HN -0.110 nan 8.300 nan 0.000 0.520 70 N N 1.886 120.605 118.700 0.030 0.000 2.727 70 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 70 N C -0.881 174.676 175.510 0.078 0.000 1.040 70 N CA 0.690 53.761 53.050 0.035 0.000 0.712 70 N CB -1.506 36.996 38.487 0.024 0.000 0.912 70 N HN 0.416 nan 8.380 nan 0.000 0.545 71 I N 0.176 120.811 120.570 0.109 0.000 2.439 71 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 71 I C 0.654 176.864 176.117 0.155 0.000 1.021 71 I CA -0.645 60.746 61.300 0.152 0.000 1.091 71 I CB 1.850 39.981 38.000 0.220 0.000 1.242 71 I HN 0.048 nan 8.210 nan 0.000 0.439 72 E N 6.480 126.766 120.200 0.144 0.000 2.324 72 E HA 0.117 4.467 4.350 -0.000 0.000 0.271 72 E C -1.499 175.233 176.600 0.219 0.000 1.028 72 E CA -0.149 56.339 56.400 0.146 0.000 0.890 72 E CB 0.826 30.585 29.700 0.098 0.000 1.004 72 E HN 0.441 nan 8.360 nan 0.000 0.431 73 F N 6.478 126.460 119.950 0.055 0.000 2.444 73 F HA 0.387 4.914 4.527 -0.000 0.000 0.342 73 F C -0.944 174.883 175.800 0.045 0.000 1.121 73 F CA -1.085 56.947 58.000 0.054 0.000 0.997 73 F CB 0.739 39.771 39.000 0.053 0.000 1.130 73 F HN 0.304 nan 8.300 nan 0.000 0.454 74 I N 5.653 125.843 120.570 -0.634 0.000 2.354 74 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 74 I C -0.157 175.432 176.117 -0.880 0.000 1.007 74 I CA -0.588 60.387 61.300 -0.543 0.000 1.167 74 I CB 0.994 38.852 38.000 -0.238 0.000 1.320 74 I HN 0.590 nan 8.210 nan 0.000 0.458 75 N N 6.176 124.435 118.700 -0.735 0.000 3.254 75 N HA 0.106 4.846 4.740 -0.000 0.000 0.308 75 N C -0.366 175.020 175.510 -0.208 0.000 1.281 75 N CA 0.346 53.116 53.050 -0.467 0.000 1.212 75 N CB 0.130 38.564 38.487 -0.088 0.000 1.478 75 N HN 0.543 nan 8.380 nan 0.000 0.548 76 E N -0.186 119.887 120.200 -0.211 0.000 2.393 76 E HA 0.210 4.560 4.350 -0.000 0.000 0.273 76 E C -0.962 175.582 176.600 -0.092 0.000 0.918 76 E CA -0.939 55.393 56.400 -0.113 0.000 0.773 76 E CB 2.100 31.743 29.700 -0.094 0.000 1.275 76 E HN 0.107 nan 8.360 nan 0.000 0.451 77 K N 1.073 121.437 120.400 -0.059 0.000 2.298 77 K HA 0.419 4.739 4.320 -0.000 0.000 0.280 77 K C -0.760 175.815 176.600 -0.041 0.000 1.032 77 K CA -0.164 56.095 56.287 -0.046 0.000 0.958 77 K CB 0.933 33.413 32.500 -0.033 0.000 0.978 77 K HN 0.556 nan 8.250 nan 0.000 0.472 78 A N 3.795 126.593 122.820 -0.037 0.000 2.363 78 A HA 0.145 4.465 4.320 -0.000 0.000 0.270 78 A C 0.450 178.021 177.584 -0.022 0.000 1.121 78 A CA -0.224 51.796 52.037 -0.029 0.000 0.800 78 A CB 0.535 19.517 19.000 -0.029 0.000 1.052 78 A HN 0.968 nan 8.150 nan 0.000 0.493 79 E N 0.616 120.806 120.200 -0.017 0.000 2.207 79 E HA 0.066 4.416 4.350 -0.000 0.000 0.197 79 E C 0.521 177.114 176.600 -0.012 0.000 0.914 79 E CA 1.066 57.458 56.400 -0.013 0.000 0.914 79 E CB 0.322 30.015 29.700 -0.011 0.000 0.893 79 E HN 0.776 nan 8.360 nan 0.000 0.479 80 S N 0.042 115.736 115.700 -0.010 0.000 2.632 80 S HA 0.660 5.130 4.470 -0.000 0.000 0.289 80 S C -0.589 174.007 174.600 -0.006 0.000 1.115 80 S CA -0.863 57.331 58.200 -0.010 0.000 0.889 80 S CB 1.737 64.931 63.200 -0.010 0.000 1.116 80 S HN 0.073 nan 8.310 nan 0.000 0.486 81 I N 1.509 122.072 120.570 -0.013 0.000 2.466 81 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 81 I C -1.256 174.840 176.117 -0.035 0.000 1.026 81 I CA -0.459 60.837 61.300 -0.007 0.000 1.078 81 I CB 2.043 40.031 38.000 -0.021 0.000 1.249 81 I HN 0.649 nan 8.210 nan 0.000 0.429 82 D N 8.686 129.069 120.400 -0.030 0.000 2.477 82 D HA 0.273 4.912 4.640 -0.000 0.000 0.239 82 D C -1.719 174.502 176.300 -0.131 0.000 1.102 82 D CA -2.157 51.798 54.000 -0.075 0.000 0.901 82 D CB 1.606 42.373 40.800 -0.055 0.000 1.026 82 D HN 0.204 nan 8.370 nan 0.000 0.515 83 P HA -0.022 nan 4.420 nan 0.000 0.229 83 P C 0.503 177.613 177.300 -0.317 0.000 1.160 83 P CA 0.484 63.287 63.100 -0.495 0.000 0.777 83 P CB 0.759 31.644 31.700 -1.359 0.000 0.814 84 D N 0.287 120.605 120.400 -0.136 0.000 2.234 84 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 84 D C 1.828 178.108 176.300 -0.034 0.000 0.962 84 D CA 1.040 55.062 54.000 0.036 0.000 0.855 84 D CB -0.227 40.610 40.800 0.062 0.000 0.951 84 D HN 0.179 nan 8.370 nan 0.000 0.500 85 A N 0.318 123.083 122.820 -0.093 0.000 2.267 85 A HA 0.031 4.351 4.320 -0.000 0.000 0.213 85 A C 0.436 177.880 177.584 -0.234 0.000 1.192 85 A CA -0.125 51.840 52.037 -0.121 0.000 0.851 85 A CB -0.023 18.922 19.000 -0.092 0.000 0.881 85 A HN 0.048 nan 8.150 nan 0.000 0.494 86 N N 0.548 119.048 118.700 -0.334 0.000 2.738 86 N HA -0.116 4.624 4.740 -0.000 0.000 0.249 86 N C -0.704 174.256 175.510 -0.916 0.000 1.047 86 N CA 1.516 54.068 53.050 -0.830 0.000 0.707 86 N CB -1.609 36.391 38.487 -0.811 0.000 0.937 86 N HN 0.445 nan 8.380 nan 0.000 0.545 87 T N -0.240 114.120 114.554 -0.323 0.000 2.876 87 T HA 0.575 4.924 4.350 -0.000 0.000 0.289 87 T C 0.106 174.877 174.700 0.117 0.000 1.014 87 T CA -0.493 61.556 62.100 -0.086 0.000 0.986 87 T CB 2.888 71.710 68.868 -0.076 0.000 1.021 87 T HN -0.078 nan 8.240 nan 0.000 0.458 88 V N 3.103 123.105 119.914 0.146 0.000 2.409 88 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 88 V C 0.128 176.248 176.094 0.044 0.000 1.020 88 V CA -0.772 61.587 62.300 0.099 0.000 0.848 88 V CB 1.698 33.575 31.823 0.091 0.000 0.990 88 V HN 1.013 nan 8.190 nan 0.000 0.430 89 T N 3.464 118.030 114.554 0.020 0.000 2.837 89 T HA 0.511 4.861 4.350 -0.000 0.000 0.285 89 T C 0.524 175.222 174.700 -0.002 0.000 0.984 89 T CA -0.347 61.757 62.100 0.006 0.000 1.049 89 T CB 1.493 70.361 68.868 -0.000 0.000 0.947 89 T HN 0.905 nan 8.240 nan 0.000 0.472 90 T N 0.479 115.029 114.554 -0.007 0.000 2.867 90 T HA 0.282 4.632 4.350 -0.000 0.000 0.286 90 T C 1.237 175.927 174.700 -0.016 0.000 1.022 90 T CA -0.556 61.534 62.100 -0.018 0.000 0.933 90 T CB 0.872 69.724 68.868 -0.027 0.000 1.280 90 T HN 0.507 nan 8.240 nan 0.000 0.566 91 Q N -0.317 119.471 119.800 -0.020 0.000 2.269 91 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 91 Q C 2.345 178.337 176.000 -0.013 0.000 0.946 91 Q CA 1.163 56.956 55.803 -0.016 0.000 0.877 91 Q CB -0.165 28.562 28.738 -0.018 0.000 0.963 91 Q HN 0.860 nan 8.270 nan 0.000 0.472 92 S N -1.791 113.900 115.700 -0.015 0.000 2.371 92 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 92 S C 1.473 176.068 174.600 -0.008 0.000 1.029 92 S CA 0.905 59.098 58.200 -0.011 0.000 0.978 92 S CB 0.324 63.516 63.200 -0.013 0.000 0.833 92 S HN 0.529 nan 8.310 nan 0.000 0.466 93 G N 0.357 109.152 108.800 -0.009 0.000 2.425 93 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.177 93 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.177 93 G C -0.187 174.711 174.900 -0.004 0.000 0.999 93 G CA -0.496 44.601 45.100 -0.006 0.000 0.723 93 G HN 0.412 nan 8.290 nan 0.000 0.491 94 K N 1.486 121.883 120.400 -0.004 0.000 2.453 94 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 94 K C 0.107 176.711 176.600 0.006 0.000 1.045 94 K CA 0.511 56.798 56.287 0.000 0.000 1.059 94 K CB 0.405 32.903 32.500 -0.002 0.000 0.901 94 K HN 0.157 nan 8.250 nan 0.000 0.475 95 K N 4.242 124.648 120.400 0.010 0.000 2.262 95 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 95 K C -0.201 176.417 176.600 0.030 0.000 1.066 95 K CA -0.230 56.065 56.287 0.014 0.000 0.901 95 K CB 0.662 33.165 32.500 0.004 0.000 1.089 95 K HN 0.416 nan 8.250 nan 0.000 0.476 96 I N 2.811 123.410 120.570 0.048 0.000 2.339 96 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 96 I C 0.326 176.495 176.117 0.086 0.000 0.994 96 I CA -0.616 60.734 61.300 0.083 0.000 1.191 96 I CB 1.474 39.533 38.000 0.099 0.000 1.343 96 I HN 0.522 nan 8.210 nan 0.000 0.458 97 E N 5.772 126.017 120.200 0.074 0.000 2.349 97 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 97 E C -1.507 175.113 176.600 0.034 0.000 1.064 97 E CA -0.285 56.112 56.400 -0.004 0.000 0.886 97 E CB 1.143 30.847 29.700 0.006 0.000 1.036 97 E HN 0.491 nan 8.360 nan 0.000 0.413 98 Y N -0.336 119.920 120.300 -0.073 0.000 2.571 98 Y HA 0.363 4.913 4.550 -0.000 0.000 0.341 98 Y C -0.371 175.472 175.900 -0.095 0.000 1.076 98 Y CA -0.924 57.083 58.100 -0.154 0.000 1.029 98 Y CB 1.199 39.545 38.460 -0.190 0.000 1.308 98 Y HN 0.342 nan 8.280 nan 0.000 0.461 99 D N 0.898 121.386 120.400 0.146 0.000 2.277 99 D HA 0.053 4.693 4.640 -0.000 0.000 0.209 99 D C -0.713 175.452 176.300 -0.225 0.000 0.970 99 D CA 1.392 55.357 54.000 -0.058 0.000 0.874 99 D CB 0.396 41.194 40.800 -0.004 0.000 0.982 99 D HN 0.506 nan 8.370 nan 0.000 0.504 100 Y N -0.212 120.280 120.300 0.320 0.000 2.492 100 Y HA 0.442 4.992 4.550 -0.000 0.000 0.346 100 Y C -0.682 175.194 175.900 -0.040 0.000 0.997 100 Y CA -1.194 57.048 58.100 0.236 0.000 1.025 100 Y CB 2.107 40.681 38.460 0.190 0.000 1.263 100 Y HN -0.272 nan 8.280 nan 0.000 0.454 101 L N 3.012 124.212 121.223 -0.038 0.000 2.362 101 L HA 0.832 5.172 4.340 -0.000 0.000 0.275 101 L C -1.536 175.328 176.870 -0.009 0.000 0.998 101 L CA -0.771 53.854 54.840 -0.358 0.000 0.820 101 L CB 1.777 43.304 42.059 -0.887 0.000 1.270 101 L HN 0.450 nan 8.230 nan 0.000 0.415 102 V N 6.562 126.456 119.914 -0.033 0.000 2.378 102 V HA 0.443 4.562 4.120 -0.000 0.000 0.288 102 V C 0.038 176.137 176.094 0.008 0.000 1.016 102 V CA -0.421 61.910 62.300 0.051 0.000 0.840 102 V CB 1.363 33.208 31.823 0.037 0.000 0.994 102 V HN 0.585 nan 8.190 nan 0.000 0.431 103 I N 4.376 124.969 120.570 0.038 0.000 2.297 103 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 103 I C 0.629 176.772 176.117 0.044 0.000 1.033 103 I CA -0.086 61.226 61.300 0.019 0.000 1.253 103 I CB 1.318 39.326 38.000 0.013 0.000 1.396 103 I HN 0.687 nan 8.210 nan 0.000 0.476 104 A N 3.603 126.439 122.820 0.027 0.000 2.992 104 A HA 0.234 4.554 4.320 -0.000 0.000 0.263 104 A C 0.992 178.583 177.584 0.012 0.000 0.928 104 A CA -0.325 51.730 52.037 0.031 0.000 1.061 104 A CB -0.332 18.689 19.000 0.036 0.000 1.173 104 A HN 0.728 nan 8.150 nan 0.000 0.482 105 T N -3.035 111.517 114.554 -0.004 0.000 3.118 105 T HA 0.411 4.761 4.350 -0.000 0.000 0.260 105 T C 1.382 176.051 174.700 -0.052 0.000 1.139 105 T CA 1.091 63.177 62.100 -0.023 0.000 1.085 105 T CB -0.330 68.520 68.868 -0.029 0.000 0.934 105 T HN 2.030 nan 8.240 nan 0.000 0.518 106 G N 2.520 111.287 108.800 -0.055 0.000 2.601 106 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.252 106 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.252 106 G C -2.731 172.049 174.900 -0.200 0.000 1.294 106 G CA -0.394 44.637 45.100 -0.115 0.000 0.912 106 G HN 0.578 nan 8.290 nan 0.000 0.574 107 P HA 0.402 nan 4.420 nan 0.000 0.285 107 P C -0.808 176.268 177.300 -0.373 0.000 1.259 107 P CA -0.174 62.546 63.100 -0.635 0.000 0.794 107 P CB 1.428 32.160 31.700 -1.612 0.000 0.940 108 K N 4.133 124.399 120.400 -0.223 0.000 2.213 108 K HA 0.369 4.689 4.320 -0.000 0.000 0.270 108 K C -0.499 176.057 176.600 -0.073 0.000 1.002 108 K CA -0.653 55.566 56.287 -0.113 0.000 0.868 108 K CB 0.281 32.749 32.500 -0.053 0.000 1.093 108 K HN 0.404 nan 8.250 nan 0.000 0.454 109 L N 4.585 125.759 121.223 -0.081 0.000 2.319 109 L HA 0.280 4.619 4.340 -0.000 0.000 0.280 109 L C -0.575 176.159 176.870 -0.228 0.000 1.099 109 L CA -0.978 53.766 54.840 -0.159 0.000 0.828 109 L CB 1.203 43.105 42.059 -0.262 0.000 1.150 109 L HN 0.359 nan 8.230 nan 0.000 0.442 110 V N 4.195 123.963 119.914 -0.244 0.000 2.313 110 V HA 0.242 4.362 4.120 -0.000 0.000 0.278 110 V C -0.249 175.683 176.094 -0.269 0.000 1.017 110 V CA -0.325 61.875 62.300 -0.167 0.000 0.823 110 V CB 0.861 32.650 31.823 -0.057 0.000 1.010 110 V HN 0.403 nan 8.190 nan 0.000 0.443 111 F N 3.411 123.364 119.950 0.007 0.000 2.567 111 F HA 0.366 4.893 4.527 -0.000 0.000 0.352 111 F C 1.632 177.405 175.800 -0.045 0.000 1.229 111 F CA -0.394 57.589 58.000 -0.028 0.000 1.228 111 F CB 0.579 39.554 39.000 -0.041 0.000 1.568 111 F HN 0.572 nan 8.300 nan 0.000 0.634 112 G N 1.612 110.442 108.800 0.050 0.000 2.598 112 G HA2 0.163 4.123 3.960 -0.000 0.000 0.215 112 G HA3 0.163 4.123 3.960 -0.000 0.000 0.215 112 G C 0.697 175.591 174.900 -0.009 0.000 1.131 112 G CA 0.361 45.467 45.100 0.010 0.000 0.785 112 G HN 0.616 nan 8.290 nan 0.000 0.539 113 A N 0.220 123.026 122.820 -0.024 0.000 2.309 113 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 113 A C 0.148 177.698 177.584 -0.056 0.000 1.165 113 A CA -0.547 51.449 52.037 -0.068 0.000 0.821 113 A CB 0.586 19.497 19.000 -0.149 0.000 1.102 113 A HN 0.282 nan 8.150 nan 0.000 0.500 114 E N 1.299 121.464 120.200 -0.059 0.000 2.351 114 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 114 E C 1.173 177.729 176.600 -0.073 0.000 1.031 114 E CA 1.015 57.383 56.400 -0.054 0.000 0.911 114 E CB -0.005 29.667 29.700 -0.047 0.000 0.986 114 E HN 1.384 nan 8.360 nan 0.000 0.446 115 G N 3.771 112.527 108.800 -0.075 0.000 2.175 115 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.244 115 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.244 115 G C 0.803 175.627 174.900 -0.127 0.000 0.982 115 G CA 0.496 45.539 45.100 -0.095 0.000 0.641 115 G HN 0.642 nan 8.290 nan 0.000 0.527 116 Q N 0.098 119.827 119.800 -0.119 0.000 1.975 116 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 116 Q C 2.244 178.082 176.000 -0.271 0.000 0.990 116 Q CA 2.097 57.818 55.803 -0.137 0.000 0.845 116 Q CB -0.228 28.499 28.738 -0.019 0.000 0.913 116 Q HN 0.680 nan 8.270 nan 0.000 0.420 117 E N -0.330 119.650 120.200 -0.367 0.000 2.171 117 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 117 E C 1.592 177.934 176.600 -0.430 0.000 0.997 117 E CA 1.739 57.736 56.400 -0.671 0.000 0.810 117 E CB 0.172 29.551 29.700 -0.535 0.000 0.738 117 E HN 0.392 nan 8.360 nan 0.000 0.467 118 E N -0.207 119.836 120.200 -0.261 0.000 2.076 118 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 118 E C 1.485 177.976 176.600 -0.182 0.000 0.979 118 E CA 1.062 57.347 56.400 -0.190 0.000 0.807 118 E CB 0.145 29.768 29.700 -0.128 0.000 0.761 118 E HN 0.204 nan 8.360 nan 0.000 0.454 119 N N -0.606 117.986 118.700 -0.179 0.000 2.294 119 N HA 0.093 4.833 4.740 -0.000 0.000 0.186 119 N C 0.349 175.752 175.510 -0.177 0.000 1.107 119 N CA 0.171 53.130 53.050 -0.150 0.000 0.884 119 N CB 0.800 39.218 38.487 -0.116 0.000 1.030 119 N HN -0.040 nan 8.380 nan 0.000 0.482 120 S N -0.006 115.570 115.700 -0.206 0.000 2.745 120 S HA 0.602 5.072 4.470 -0.000 0.000 0.292 120 S C -0.166 174.267 174.600 -0.278 0.000 1.127 120 S CA -0.374 57.700 58.200 -0.211 0.000 1.007 120 S CB 0.905 64.053 63.200 -0.087 0.000 1.165 120 S HN 0.283 nan 8.310 nan 0.000 0.544 121 T N -0.224 114.157 114.554 -0.289 0.000 2.906 121 T HA 0.760 5.110 4.350 -0.000 0.000 0.295 121 T C -0.619 173.963 174.700 -0.196 0.000 1.075 121 T CA -0.701 61.236 62.100 -0.271 0.000 1.005 121 T CB 1.294 70.016 68.868 -0.244 0.000 1.136 121 T HN 0.800 nan 8.240 nan 0.000 0.498 122 S N 0.393 115.993 115.700 -0.167 0.000 2.632 122 S HA 0.689 5.159 4.470 -0.000 0.000 0.289 122 S C 0.232 174.804 174.600 -0.047 0.000 1.115 122 S CA -1.031 57.138 58.200 -0.053 0.000 0.889 122 S CB 1.200 64.495 63.200 0.159 0.000 1.116 122 S HN 1.229 nan 8.310 nan 0.000 0.486 123 I N -2.561 117.993 120.570 -0.026 0.000 3.817 123 I HA 0.415 4.585 4.170 -0.000 0.000 0.325 123 I C 0.716 176.930 176.117 0.161 0.000 1.550 123 I CA -0.459 60.842 61.300 0.001 0.000 1.100 123 I CB 0.006 37.928 38.000 -0.130 0.000 1.216 123 I HN 0.576 nan 8.210 nan 0.000 0.481 124 C N 1.728 121.152 119.300 0.207 0.000 2.618 124 C HA 0.274 4.734 4.460 -0.000 0.000 0.264 124 C C 1.318 176.486 174.990 0.296 0.000 1.334 124 C CA 1.174 60.359 59.018 0.277 0.000 1.731 124 C CB -1.116 26.770 27.740 0.242 0.000 1.852 124 C HN 0.706 nan 8.230 nan 0.000 0.566 125 T N -3.061 111.569 114.554 0.127 0.000 2.912 125 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 125 T C 0.799 175.186 174.700 -0.522 0.000 1.052 125 T CA 0.118 62.162 62.100 -0.094 0.000 0.996 125 T CB 1.592 70.376 68.868 -0.141 0.000 1.070 125 T HN 0.056 nan 8.240 nan 0.000 0.465 126 A N 1.641 123.881 122.820 -0.966 0.000 1.927 126 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 126 A C 1.992 179.266 177.584 -0.516 0.000 1.185 126 A CA 2.202 53.673 52.037 -0.943 0.000 0.639 126 A CB -1.001 17.564 19.000 -0.725 0.000 0.820 126 A HN 0.926 nan 8.150 nan 0.000 0.451 127 E N -0.854 119.110 120.200 -0.392 0.000 2.077 127 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 127 E C 2.022 178.528 176.600 -0.156 0.000 0.989 127 E CA 1.492 57.719 56.400 -0.287 0.000 0.800 127 E CB -0.334 29.203 29.700 -0.271 0.000 0.746 127 E HN 0.730 nan 8.360 nan 0.000 0.452 128 H N -0.218 118.761 119.070 -0.152 0.000 2.363 128 H HA 0.128 4.684 4.556 -0.000 0.000 0.301 128 H C 2.005 177.261 175.328 -0.120 0.000 1.074 128 H CA 1.266 57.253 56.048 -0.102 0.000 1.354 128 H CB -0.660 29.082 29.762 -0.034 0.000 1.397 128 H HN 0.225 nan 8.280 nan 0.000 0.516 129 A N 1.098 123.886 122.820 -0.053 0.000 1.908 129 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 129 A C 2.660 180.219 177.584 -0.041 0.000 1.181 129 A CA 1.344 53.337 52.037 -0.073 0.000 0.627 129 A CB -0.908 17.997 19.000 -0.158 0.000 0.818 129 A HN 0.314 nan 8.150 nan 0.000 0.445 130 L N -1.062 120.113 121.223 -0.080 0.000 2.056 130 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 130 L C 2.610 179.471 176.870 -0.014 0.000 1.078 130 L CA 1.577 56.387 54.840 -0.049 0.000 0.749 130 L CB -0.680 41.321 42.059 -0.097 0.000 0.901 130 L HN 0.472 nan 8.230 nan 0.000 0.433 131 E N -0.275 119.919 120.200 -0.009 0.000 2.097 131 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 131 E C 2.071 178.682 176.600 0.019 0.000 1.000 131 E CA 1.984 58.387 56.400 0.005 0.000 0.804 131 E CB -0.091 29.620 29.700 0.018 0.000 0.740 131 E HN 0.484 nan 8.360 nan 0.000 0.454 132 T N 0.782 115.354 114.554 0.031 0.000 2.708 132 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 132 T C 1.826 176.598 174.700 0.120 0.000 1.037 132 T CA 1.591 63.750 62.100 0.097 0.000 1.146 132 T CB -0.299 68.618 68.868 0.081 0.000 0.865 132 T HN 0.114 nan 8.240 nan 0.000 0.435 133 Q N 1.666 121.508 119.800 0.070 0.000 2.096 133 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 133 Q C 2.068 178.083 176.000 0.025 0.000 0.993 133 Q CA 1.836 57.667 55.803 0.047 0.000 0.862 133 Q CB -0.309 28.457 28.738 0.047 0.000 0.915 133 Q HN 0.443 nan 8.270 nan 0.000 0.416 134 K N -0.028 120.389 120.400 0.029 0.000 1.991 134 K HA -0.163 4.156 4.320 -0.000 0.000 0.212 134 K C 2.200 178.807 176.600 0.012 0.000 1.049 134 K CA 1.784 58.083 56.287 0.019 0.000 0.932 134 K CB -0.190 32.320 32.500 0.016 0.000 0.717 134 K HN 0.194 nan 8.250 nan 0.000 0.441 135 K N 0.812 121.243 120.400 0.051 0.000 2.280 135 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 135 K C 2.100 178.718 176.600 0.030 0.000 1.047 135 K CA 0.657 57.002 56.287 0.097 0.000 0.942 135 K CB -0.024 32.591 32.500 0.192 0.000 0.739 135 K HN 0.147 nan 8.250 nan 0.000 0.457 136 L N 0.372 121.531 121.223 -0.106 0.000 2.093 136 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 136 L C 2.450 178.870 176.870 -0.750 0.000 1.085 136 L CA 1.075 55.585 54.840 -0.550 0.000 0.755 136 L CB -0.141 41.635 42.059 -0.472 0.000 0.904 136 L HN 0.154 nan 8.230 nan 0.000 0.435 137 Q N 0.072 119.678 119.800 -0.323 0.000 2.224 137 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 137 Q C 1.912 177.855 176.000 -0.095 0.000 0.970 137 Q CA 1.244 56.972 55.803 -0.124 0.000 0.865 137 Q CB 0.126 28.892 28.738 0.047 0.000 0.922 137 Q HN 0.404 nan 8.270 nan 0.000 0.445 138 E N -0.707 119.429 120.200 -0.106 0.000 2.106 138 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 138 E C 1.680 178.230 176.600 -0.083 0.000 0.984 138 E CA 0.800 57.168 56.400 -0.054 0.000 0.806 138 E CB -0.039 29.652 29.700 -0.015 0.000 0.750 138 E HN 0.268 nan 8.360 nan 0.000 0.458 139 L N 0.158 121.257 121.223 -0.206 0.000 2.093 139 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 139 L C 1.833 178.627 176.870 -0.126 0.000 1.085 139 L CA 1.626 56.337 54.840 -0.214 0.000 0.755 139 L CB -0.377 41.436 42.059 -0.409 0.000 0.904 139 L HN 0.191 nan 8.230 nan 0.000 0.435 140 Y N -0.942 119.316 120.300 -0.070 0.000 2.224 140 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 140 Y C 2.471 178.351 175.900 -0.034 0.000 1.146 140 Y CA 0.423 58.488 58.100 -0.057 0.000 1.182 140 Y CB -0.531 37.897 38.460 -0.052 0.000 0.983 140 Y HN 0.356 nan 8.280 nan 0.000 0.524 141 A N 0.689 123.576 122.820 0.111 0.000 1.832 141 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 141 A C 0.848 178.453 177.584 0.035 0.000 1.204 141 A CA 1.037 53.111 52.037 0.063 0.000 0.606 141 A CB -0.562 18.464 19.000 0.044 0.000 0.849 141 A HN 0.362 nan 8.150 nan 0.000 0.445 142 N N 1.443 120.153 118.700 0.017 0.000 2.817 142 N HA 0.313 5.053 4.740 -0.000 0.000 0.234 142 N C -3.034 172.475 175.510 -0.002 0.000 1.066 142 N CA -1.182 51.871 53.050 0.006 0.000 0.926 142 N CB 0.831 39.322 38.487 0.005 0.000 1.176 142 N HN 0.179 nan 8.380 nan 0.000 0.506 143 P HA 0.217 nan 4.420 nan 0.000 0.271 143 P C 0.228 177.515 177.300 -0.022 0.000 1.220 143 P CA 0.032 63.121 63.100 -0.019 0.000 0.768 143 P CB 1.190 32.866 31.700 -0.041 0.000 0.848 144 G N 2.874 111.669 108.800 -0.008 0.000 2.682 144 G HA2 0.550 4.510 3.960 -0.000 0.000 0.303 144 G HA3 0.550 4.510 3.960 -0.000 0.000 0.303 144 G C -3.238 171.676 174.900 0.025 0.000 1.341 144 G CA -1.203 43.900 45.100 0.004 0.000 0.784 144 G HN 0.226 nan 8.290 nan 0.000 0.497 145 P HA 0.384 nan 4.420 nan 0.000 0.271 145 P C -0.648 176.710 177.300 0.096 0.000 1.216 145 P CA -0.097 63.035 63.100 0.054 0.000 0.776 145 P CB 1.689 33.419 31.700 0.050 0.000 0.881 146 V N 3.986 123.964 119.914 0.107 0.000 2.540 146 V HA 0.326 4.446 4.120 -0.000 0.000 0.302 146 V C 0.026 176.201 176.094 0.135 0.000 1.035 146 V CA -0.620 61.784 62.300 0.173 0.000 0.873 146 V CB 2.242 34.164 31.823 0.166 0.000 0.992 146 V HN 0.268 nan 8.190 nan 0.000 0.428 147 V N 6.703 126.699 119.914 0.136 0.000 2.483 147 V HA 0.593 4.713 4.120 -0.000 0.000 0.297 147 V C -0.458 175.568 176.094 -0.113 0.000 1.027 147 V CA -0.376 61.965 62.300 0.068 0.000 0.855 147 V CB 1.829 33.746 31.823 0.157 0.000 0.995 147 V HN 0.689 nan 8.190 nan 0.000 0.424 148 I N 3.096 123.491 120.570 -0.292 0.000 2.689 148 I HA 0.955 5.124 4.170 -0.000 0.000 0.299 148 I C 0.592 176.036 176.117 -1.123 0.000 1.059 148 I CA -0.219 60.729 61.300 -0.586 0.000 1.055 148 I CB 2.432 40.416 38.000 -0.027 0.000 1.243 148 I HN 0.852 nan 8.210 nan 0.000 0.425 149 G N 3.145 111.031 108.800 -1.523 0.000 2.404 149 G HA2 0.577 4.537 3.960 -0.000 0.000 0.253 149 G HA3 0.577 4.537 3.960 -0.000 0.000 0.253 149 G C -2.162 172.418 174.900 -0.534 0.000 1.253 149 G CA 0.067 44.388 45.100 -1.298 0.000 0.917 149 G HN 0.854 nan 8.290 nan 0.000 0.480 150 A N -0.125 122.618 122.820 -0.128 0.000 2.356 150 A HA 0.787 5.107 4.320 -0.000 0.000 0.310 150 A C 0.194 177.863 177.584 0.142 0.000 1.075 150 A CA -0.292 51.782 52.037 0.061 0.000 0.746 150 A CB 0.673 19.707 19.000 0.056 0.000 1.221 150 A HN 1.799 nan 8.150 nan 0.000 0.443 151 I N -0.291 120.321 120.570 0.070 0.000 3.211 151 I HA 0.524 4.694 4.170 -0.000 0.000 0.297 151 I C -2.485 173.624 176.117 -0.014 0.000 1.095 151 I CA -2.391 58.901 61.300 -0.013 0.000 1.239 151 I CB 0.341 38.299 38.000 -0.069 0.000 1.455 151 I HN 0.245 nan 8.210 nan 0.000 0.630 152 P HA 0.129 nan 4.420 nan 0.000 0.266 152 P C 0.522 177.801 177.300 -0.035 0.000 1.195 152 P CA 0.979 64.075 63.100 -0.007 0.000 0.768 152 P CB 0.659 32.354 31.700 -0.009 0.000 0.838 153 G N 0.707 109.495 108.800 -0.020 0.000 2.176 153 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 153 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 153 G C 0.208 175.032 174.900 -0.127 0.000 0.979 153 G CA -0.149 44.923 45.100 -0.047 0.000 0.641 153 G HN 0.532 nan 8.290 nan 0.000 0.530 154 V N 1.442 121.246 119.914 -0.184 0.000 2.963 154 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 154 V C 1.082 176.913 176.094 -0.439 0.000 1.077 154 V CA 0.816 62.830 62.300 -0.477 0.000 1.124 154 V CB 1.481 32.886 31.823 -0.698 0.000 0.987 154 V HN 1.147 nan 8.190 nan 0.000 0.487 158 G N 2.780 111.928 108.800 0.581 0.000 2.681 158 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 158 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 158 G C -0.805 174.367 174.900 0.454 0.000 1.210 158 G CA 2.021 47.398 45.100 0.461 0.000 0.783 158 G HN 0.234 nan 8.290 nan 0.000 0.609 159 P HA -0.073 nan 4.420 nan 0.000 0.216 159 P C 2.145 179.651 177.300 0.343 0.000 1.150 159 P CA 2.086 65.356 63.100 0.283 0.000 0.843 159 P CB -0.228 31.586 31.700 0.191 0.000 0.787 160 A N -1.458 121.563 122.820 0.334 0.000 1.858 160 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 160 A C 2.097 180.004 177.584 0.538 0.000 1.190 160 A CA 1.530 53.783 52.037 0.360 0.000 0.617 160 A CB -1.891 17.245 19.000 0.226 0.000 0.827 160 A HN 0.113 nan 8.150 nan 0.000 0.443 161 Y N -0.459 120.169 120.300 0.546 0.000 2.070 161 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 161 Y C 2.481 178.627 175.900 0.410 0.000 1.148 161 Y CA 1.884 60.202 58.100 0.364 0.000 1.125 161 Y CB -0.606 38.034 38.460 0.300 0.000 0.975 161 Y HN 0.472 nan 8.280 nan 0.000 0.492 162 E N -0.464 120.094 120.200 0.597 0.000 2.147 162 E HA -0.297 4.052 4.350 -0.000 0.000 0.199 162 E C 1.972 178.821 176.600 0.414 0.000 1.005 162 E CA 1.660 58.352 56.400 0.488 0.000 0.810 162 E CB -0.415 29.506 29.700 0.370 0.000 0.736 162 E HN 0.498 nan 8.360 nan 0.000 0.460 163 F N 0.002 120.102 119.950 0.250 0.000 2.187 163 F HA -0.003 4.524 4.527 -0.000 0.000 0.295 163 F C 2.079 177.986 175.800 0.178 0.000 1.091 163 F CA 1.057 59.158 58.000 0.169 0.000 1.308 163 F CB -0.229 38.858 39.000 0.146 0.000 1.030 163 F HN 0.091 nan 8.300 nan 0.000 0.487 164 A N 0.731 123.705 122.820 0.257 0.000 1.851 164 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 164 A C 2.030 179.642 177.584 0.046 0.000 1.195 164 A CA 1.773 53.873 52.037 0.105 0.000 0.622 164 A CB -1.173 17.898 19.000 0.119 0.000 0.831 164 A HN 0.358 nan 8.150 nan 0.000 0.444 165 L N -1.020 120.288 121.223 0.141 0.000 2.079 165 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 165 L C 2.652 179.681 176.870 0.264 0.000 1.081 165 L CA 1.837 56.781 54.840 0.174 0.000 0.752 165 L CB -1.406 40.758 42.059 0.176 0.000 0.896 165 L HN 0.454 nan 8.230 nan 0.000 0.433 166 M N -1.433 118.291 119.600 0.207 0.000 2.132 166 M HA -0.219 4.260 4.480 -0.000 0.000 0.263 166 M C 2.133 178.506 176.300 0.122 0.000 1.065 166 M CA 1.321 56.757 55.300 0.227 0.000 1.122 166 M CB -0.311 32.302 32.600 0.021 0.000 1.365 166 M HN 0.189 nan 8.290 nan 0.000 0.411 167 L N -0.315 120.815 121.223 -0.154 0.000 2.027 167 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 167 L C 2.398 179.270 176.870 0.003 0.000 1.074 167 L CA 2.237 56.959 54.840 -0.196 0.000 0.745 167 L CB -1.086 40.730 42.059 -0.405 0.000 0.898 167 L HN 0.346 nan 8.230 nan 0.000 0.433 168 H N -1.688 117.373 119.070 -0.015 0.000 2.289 168 H HA -0.327 4.229 4.556 -0.000 0.000 0.296 168 H C 2.138 177.525 175.328 0.098 0.000 1.091 168 H CA 2.601 58.665 56.048 0.026 0.000 1.274 168 H CB -0.646 29.121 29.762 0.010 0.000 1.364 168 H HN 0.502 nan 8.280 nan 0.000 0.490 169 Y N 1.075 121.366 120.300 -0.015 0.000 2.128 169 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 169 Y C 2.573 178.457 175.900 -0.028 0.000 1.154 169 Y CA 2.259 60.343 58.100 -0.028 0.000 1.149 169 Y CB -0.560 37.985 38.460 0.142 0.000 0.976 169 Y HN 0.453 nan 8.280 nan 0.000 0.505 170 E N 0.199 120.363 120.200 -0.059 0.000 2.047 170 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 170 E C 2.102 178.573 176.600 -0.215 0.000 0.987 170 E CA 1.790 58.107 56.400 -0.139 0.000 0.799 170 E CB -0.626 29.124 29.700 0.084 0.000 0.752 170 E HN 0.592 nan 8.360 nan 0.000 0.449 171 L N 0.354 121.496 121.223 -0.134 0.000 2.079 171 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 171 L C 2.588 179.365 176.870 -0.155 0.000 1.081 171 L CA 1.519 56.294 54.840 -0.109 0.000 0.752 171 L CB -0.379 41.654 42.059 -0.042 0.000 0.896 171 L HN 0.113 nan 8.230 nan 0.000 0.433 172 K N 0.115 120.370 120.400 -0.242 0.000 2.002 172 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 172 K C 2.173 178.646 176.600 -0.212 0.000 1.048 172 K CA 1.397 57.546 56.287 -0.230 0.000 0.930 172 K CB -0.070 32.248 32.500 -0.302 0.000 0.714 172 K HN 0.210 nan 8.250 nan 0.000 0.438 173 K N 0.444 120.656 120.400 -0.313 0.000 2.152 173 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 173 K C 1.919 178.399 176.600 -0.200 0.000 1.048 173 K CA 1.175 57.290 56.287 -0.286 0.000 0.933 173 K CB -0.015 32.240 32.500 -0.410 0.000 0.721 173 K HN 0.079 nan 8.250 nan 0.000 0.447 174 R N -0.400 119.977 120.500 -0.204 0.000 2.313 174 R HA 0.015 4.354 4.340 -0.000 0.000 0.199 174 R C 0.793 177.042 176.300 -0.085 0.000 0.958 174 R CA 0.494 56.494 56.100 -0.166 0.000 1.047 174 R CB 0.290 30.444 30.300 -0.243 0.000 0.955 174 R HN 0.333 nan 8.270 nan 0.000 0.481 175 G N 2.171 110.930 108.800 -0.069 0.000 2.225 175 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 175 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 175 G C 0.524 175.491 174.900 0.110 0.000 1.024 175 G CA 0.734 45.830 45.100 -0.007 0.000 0.784 175 G HN 0.570 nan 8.290 nan 0.000 0.507 176 I N -3.771 116.853 120.570 0.090 0.000 4.225 176 I HA 0.490 4.660 4.170 -0.000 0.000 0.327 176 I C 1.810 177.978 176.117 0.085 0.000 1.422 176 I CA 0.061 61.439 61.300 0.129 0.000 1.150 176 I CB 0.309 38.336 38.000 0.046 0.000 1.192 176 I HN 0.017 nan 8.210 nan 0.000 0.440 177 R N 2.364 122.922 120.500 0.098 0.000 2.120 177 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 177 R C 2.118 178.485 176.300 0.111 0.000 1.123 177 R CA 2.541 58.681 56.100 0.066 0.000 0.975 177 R CB -1.071 29.235 30.300 0.009 0.000 0.866 177 R HN 0.765 nan 8.270 nan 0.000 0.446 178 Y N -0.922 119.379 120.300 0.002 0.000 2.497 178 Y HA 0.118 4.668 4.550 -0.000 0.000 0.292 178 Y C 1.048 176.956 175.900 0.013 0.000 1.137 178 Y CA 0.743 58.850 58.100 0.012 0.000 1.285 178 Y CB -0.013 38.451 38.460 0.007 0.000 0.991 178 Y HN -0.061 nan 8.280 nan 0.000 0.556 179 K N 0.611 120.648 120.400 -0.605 0.000 2.393 179 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 179 K C -0.499 175.984 176.600 -0.196 0.000 1.026 179 K CA 0.164 56.145 56.287 -0.509 0.000 1.064 179 K CB 0.793 32.996 32.500 -0.496 0.000 0.833 179 K HN 0.107 nan 8.250 nan 0.000 0.521 180 V N 3.633 123.487 119.914 -0.100 0.000 2.325 180 V HA 0.204 4.324 4.120 -0.000 0.000 0.280 180 V C -2.575 173.522 176.094 0.006 0.000 1.016 180 V CA -2.194 60.087 62.300 -0.031 0.000 0.818 180 V CB 1.183 33.000 31.823 -0.009 0.000 1.019 180 V HN -0.020 nan 8.190 nan 0.000 0.434 181 P HA 0.329 nan 4.420 nan 0.000 0.271 181 P C -0.559 176.762 177.300 0.036 0.000 1.216 181 P CA 0.105 63.219 63.100 0.023 0.000 0.771 181 P CB 0.507 32.219 31.700 0.020 0.000 0.864 182 M N 2.034 121.653 119.600 0.032 0.000 2.326 182 M HA 0.421 4.901 4.480 -0.000 0.000 0.306 182 M C -0.596 175.721 176.300 0.028 0.000 1.054 182 M CA -0.136 55.182 55.300 0.031 0.000 0.922 182 M CB 2.384 34.988 32.600 0.007 0.000 1.632 182 M HN 0.188 nan 8.290 nan 0.000 0.436 183 T N 1.748 116.336 114.554 0.057 0.000 2.916 183 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 183 T C -1.474 173.301 174.700 0.126 0.000 1.031 183 T CA -0.530 61.623 62.100 0.088 0.000 0.993 183 T CB 1.615 70.526 68.868 0.072 0.000 1.045 183 T HN 0.427 nan 8.240 nan 0.000 0.454 184 F N 3.146 123.119 119.950 0.038 0.000 2.411 184 F HA 0.702 5.229 4.527 -0.000 0.000 0.352 184 F C -0.897 174.960 175.800 0.095 0.000 1.123 184 F CA -1.146 56.879 58.000 0.042 0.000 1.044 184 F CB 0.538 39.634 39.000 0.160 0.000 1.135 184 F HN 0.442 nan 8.300 nan 0.000 0.461 185 I N 5.180 125.568 120.570 -0.303 0.000 2.436 185 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 185 I C -0.405 175.593 176.117 -0.198 0.000 1.010 185 I CA -0.467 60.752 61.300 -0.135 0.000 1.098 185 I CB 2.188 40.154 38.000 -0.057 0.000 1.266 185 I HN 0.512 nan 8.210 nan 0.000 0.434 186 T N 2.200 116.720 114.554 -0.056 0.000 2.909 186 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 186 T C 0.778 175.505 174.700 0.044 0.000 1.073 186 T CA -0.451 61.654 62.100 0.008 0.000 0.999 186 T CB 1.535 70.455 68.868 0.086 0.000 1.098 186 T HN 0.650 nan 8.240 nan 0.000 0.477 187 S N 2.097 117.860 115.700 0.105 0.000 2.522 187 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 187 S C 0.518 175.083 174.600 -0.059 0.000 0.986 187 S CA -0.031 58.204 58.200 0.058 0.000 0.929 187 S CB -0.447 62.819 63.200 0.110 0.000 0.769 187 S HN 0.797 nan 8.310 nan 0.000 0.529 188 E N 2.532 122.627 120.200 -0.175 0.000 2.437 188 E HA 0.053 4.403 4.350 -0.000 0.000 0.263 188 E C -1.724 174.609 176.600 -0.445 0.000 1.030 188 E CA -1.423 54.675 56.400 -0.503 0.000 0.934 188 E CB 0.259 29.595 29.700 -0.607 0.000 0.943 188 E HN 0.145 nan 8.360 nan 0.000 0.444 189 P HA -0.136 nan 4.420 nan 0.000 0.216 189 P C -0.858 176.323 177.300 -0.198 0.000 1.150 189 P CA 1.479 64.334 63.100 -0.408 0.000 0.837 189 P CB 0.045 31.441 31.700 -0.506 0.000 0.786 190 Y N -5.734 114.442 120.300 -0.206 0.000 2.624 190 Y HA 0.548 5.098 4.550 -0.000 0.000 0.334 190 Y C -0.878 174.843 175.900 -0.298 0.000 1.155 190 Y CA -2.543 55.444 58.100 -0.190 0.000 1.046 190 Y CB -0.205 38.165 38.460 -0.150 0.000 1.316 190 Y HN -0.426 nan 8.280 nan 0.000 0.457 191 L N 2.863 123.956 121.223 -0.216 0.000 2.525 191 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 191 L C 1.303 177.919 176.870 -0.425 0.000 1.218 191 L CA 1.727 56.327 54.840 -0.400 0.000 0.878 191 L CB 0.015 41.611 42.059 -0.773 0.000 1.127 191 L HN 1.181 nan 8.230 nan 0.000 0.492 192 G N 1.611 109.899 108.800 -0.853 0.000 2.160 192 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 192 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 192 G C 1.100 175.276 174.900 -1.207 0.000 1.022 192 G CA 0.495 44.711 45.100 -1.473 0.000 0.741 192 G HN 0.868 nan 8.290 nan 0.000 0.508 193 H N -0.310 118.114 119.070 -1.077 0.000 2.465 193 H HA 0.051 4.607 4.556 -0.000 0.000 0.289 193 H C 2.063 177.042 175.328 -0.581 0.000 1.022 193 H CA 1.426 57.000 56.048 -0.789 0.000 1.340 193 H CB -0.037 29.092 29.762 -1.054 0.000 1.437 193 H HN 0.713 nan 8.280 nan 0.000 0.539 194 F N -0.087 119.632 119.950 -0.383 0.000 3.106 194 F HA -0.262 4.265 4.527 -0.000 0.000 0.281 194 F C 1.647 177.402 175.800 -0.076 0.000 0.869 194 F CA 1.277 59.139 58.000 -0.229 0.000 1.014 194 F CB -2.050 36.825 39.000 -0.207 0.000 1.131 194 F HN 0.419 nan 8.300 nan 0.000 0.546 195 G N -1.054 107.732 108.800 -0.023 0.000 2.175 195 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 195 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 195 G C 0.621 175.523 174.900 0.003 0.000 0.979 195 G CA 0.510 45.732 45.100 0.203 0.000 0.663 195 G HN 0.987 nan 8.290 nan 0.000 0.533 196 V N -0.369 119.400 119.914 -0.242 0.000 3.477 196 V HA 0.549 4.669 4.120 -0.000 0.000 0.297 196 V C 1.806 177.694 176.094 -0.344 0.000 1.433 196 V CA 1.749 63.933 62.300 -0.192 0.000 1.052 196 V CB -0.012 31.759 31.823 -0.088 0.000 0.895 196 V HN 2.088 nan 8.190 nan 0.000 0.438 197 G N 0.254 108.539 108.800 -0.859 0.000 2.147 197 G HA2 0.090 4.050 3.960 -0.000 0.000 0.244 197 G HA3 0.090 4.050 3.960 -0.000 0.000 0.244 197 G C 1.010 175.742 174.900 -0.281 0.000 1.005 197 G CA 0.273 45.004 45.100 -0.616 0.000 0.713 197 G HN 2.046 nan 8.290 nan 0.000 0.515 198 G N -1.349 107.255 108.800 -0.327 0.000 2.705 198 G HA2 0.141 4.101 3.960 -0.000 0.000 0.686 198 G HA3 0.141 4.101 3.960 -0.000 0.000 0.686 198 G C -0.395 174.468 174.900 -0.061 0.000 1.285 198 G CA -0.263 44.784 45.100 -0.089 0.000 0.800 198 G HN 1.289 nan 8.290 nan 0.000 0.611 199 I N 3.201 123.750 120.570 -0.036 0.000 2.428 199 I HA 0.535 4.705 4.170 -0.000 0.000 0.279 199 I C 1.287 177.412 176.117 0.014 0.000 1.040 199 I CA 0.471 61.732 61.300 -0.066 0.000 1.171 199 I CB 0.528 38.418 38.000 -0.183 0.000 1.312 199 I HN 1.881 nan 8.210 nan 0.000 0.470 200 G N 4.768 113.575 108.800 0.012 0.000 2.566 200 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.280 200 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.280 200 G C 0.738 175.652 174.900 0.023 0.000 1.225 200 G CA 0.191 45.312 45.100 0.035 0.000 0.966 200 G HN 0.851 nan 8.290 nan 0.000 0.560 201 A N 0.315 123.161 122.820 0.044 0.000 2.268 201 A HA 0.459 4.779 4.320 -0.000 0.000 0.221 201 A C 2.390 179.987 177.584 0.022 0.000 1.287 201 A CA 1.838 53.884 52.037 0.015 0.000 0.902 201 A CB -0.913 18.101 19.000 0.023 0.000 0.877 201 A HN 2.235 nan 8.150 nan 0.000 0.487 202 S N 0.185 115.917 115.700 0.053 0.000 2.440 202 S HA -0.267 4.203 4.470 -0.000 0.000 0.240 202 S C 1.853 176.396 174.600 -0.095 0.000 1.014 202 S CA 1.653 59.891 58.200 0.063 0.000 0.980 202 S CB -0.294 62.931 63.200 0.040 0.000 0.775 202 S HN 0.674 nan 8.310 nan 0.000 0.499 203 K N 1.216 121.530 120.400 -0.142 0.000 1.984 203 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 203 K C 2.597 179.078 176.600 -0.199 0.000 1.046 203 K CA 1.213 57.366 56.287 -0.223 0.000 0.934 203 K CB -0.298 32.005 32.500 -0.328 0.000 0.717 203 K HN 0.377 nan 8.250 nan 0.000 0.438 204 R N 0.769 121.188 120.500 -0.135 0.000 2.096 204 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 204 R C 2.496 178.754 176.300 -0.070 0.000 1.139 204 R CA 1.672 57.720 56.100 -0.086 0.000 0.952 204 R CB -0.390 29.880 30.300 -0.050 0.000 0.854 204 R HN 0.279 nan 8.270 nan 0.000 0.436 205 L N -0.159 121.040 121.223 -0.039 0.000 2.083 205 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 205 L C 1.860 178.690 176.870 -0.066 0.000 1.083 205 L CA 1.236 56.075 54.840 -0.000 0.000 0.752 205 L CB 0.023 42.141 42.059 0.099 0.000 0.899 205 L HN 0.053 nan 8.230 nan 0.000 0.433 206 V N -0.842 118.967 119.914 -0.175 0.000 2.649 206 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 206 V C 2.304 178.113 176.094 -0.476 0.000 1.054 206 V CA 1.285 63.350 62.300 -0.392 0.000 1.073 206 V CB -0.220 31.242 31.823 -0.601 0.000 0.699 206 V HN 0.424 nan 8.190 nan 0.000 0.463 207 E N 0.249 120.240 120.200 -0.349 0.000 2.058 207 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 207 E C 1.912 178.501 176.600 -0.018 0.000 0.997 207 E CA 1.621 57.898 56.400 -0.205 0.000 0.801 207 E CB -0.089 29.544 29.700 -0.112 0.000 0.746 207 E HN 0.598 nan 8.360 nan 0.000 0.450 208 D N 0.513 120.896 120.400 -0.028 0.000 2.117 208 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 208 D C 1.996 178.310 176.300 0.024 0.000 0.987 208 D CA 0.570 54.581 54.000 0.018 0.000 0.829 208 D CB -0.248 40.557 40.800 0.009 0.000 0.961 208 D HN 0.065 nan 8.370 nan 0.000 0.460 209 L N 0.317 121.523 121.223 -0.027 0.000 2.012 209 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 209 L C 2.129 179.077 176.870 0.130 0.000 1.073 209 L CA 1.475 56.300 54.840 -0.026 0.000 0.748 209 L CB -0.682 41.286 42.059 -0.153 0.000 0.891 209 L HN -0.077 nan 8.230 nan 0.000 0.431 210 F N -0.583 119.301 119.950 -0.111 0.000 2.163 210 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 210 F C 2.487 178.307 175.800 0.033 0.000 1.094 210 F CA 0.627 58.600 58.000 -0.045 0.000 1.290 210 F CB -1.589 37.422 39.000 0.019 0.000 1.017 210 F HN 0.155 nan 8.300 nan 0.000 0.483 211 A N 0.642 123.621 122.820 0.265 0.000 1.865 211 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 211 A C 2.072 179.710 177.584 0.091 0.000 1.191 211 A CA 1.973 54.116 52.037 0.176 0.000 0.623 211 A CB -0.969 18.124 19.000 0.155 0.000 0.826 211 A HN 0.524 nan 8.150 nan 0.000 0.444 212 E N -0.726 119.512 120.200 0.064 0.000 2.502 212 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 212 E C 1.285 177.887 176.600 0.003 0.000 1.062 212 E CA 0.447 56.869 56.400 0.036 0.000 0.867 212 E CB -0.097 29.625 29.700 0.037 0.000 0.888 212 E HN 0.594 nan 8.360 nan 0.000 0.510 213 R N 0.692 121.151 120.500 -0.068 0.000 2.432 213 R HA 0.085 4.425 4.340 -0.000 0.000 0.260 213 R C -0.083 176.093 176.300 -0.206 0.000 0.935 213 R CA -0.004 55.939 56.100 -0.262 0.000 1.080 213 R CB 0.024 29.947 30.300 -0.628 0.000 1.155 213 R HN 0.024 nan 8.270 nan 0.000 0.531 214 N N 1.441 120.109 118.700 -0.053 0.000 2.705 214 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 214 N C -1.245 174.233 175.510 -0.052 0.000 1.008 214 N CA 0.595 53.640 53.050 -0.007 0.000 0.742 214 N CB -0.887 37.623 38.487 0.038 0.000 0.906 214 N HN 0.300 nan 8.380 nan 0.000 0.541 215 I N 1.070 121.575 120.570 -0.109 0.000 2.330 215 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 215 I C 0.314 176.447 176.117 0.027 0.000 1.025 215 I CA -0.812 60.368 61.300 -0.200 0.000 1.197 215 I CB 0.689 38.248 38.000 -0.734 0.000 1.358 215 I HN 0.101 nan 8.210 nan 0.000 0.467 216 D N 7.196 127.618 120.400 0.038 0.000 2.368 216 D HA 0.201 4.841 4.640 -0.000 0.000 0.240 216 D C -0.620 175.812 176.300 0.220 0.000 1.169 216 D CA 0.429 54.453 54.000 0.039 0.000 0.906 216 D CB 1.010 41.795 40.800 -0.025 0.000 1.187 216 D HN 0.492 nan 8.370 nan 0.000 0.435 217 W N -0.488 120.881 121.300 0.114 0.000 3.213 217 W HA 0.579 5.239 4.660 -0.000 0.000 0.318 217 W C -1.991 174.580 176.519 0.087 0.000 1.248 217 W CA -0.967 56.483 57.345 0.174 0.000 1.187 217 W CB 0.259 29.927 29.460 0.348 0.000 1.403 217 W HN 0.100 nan 8.180 nan 0.000 0.556 218 I N 2.617 123.411 120.570 0.372 0.000 2.468 218 I HA 0.557 4.727 4.170 -0.000 0.000 0.285 218 I C 0.153 176.430 176.117 0.267 0.000 1.039 218 I CA -0.574 60.835 61.300 0.181 0.000 1.074 218 I CB 1.573 39.478 38.000 -0.158 0.000 1.228 218 I HN 0.564 nan 8.210 nan 0.000 0.436 219 A N 4.010 127.060 122.820 0.385 0.000 2.269 219 A HA 0.696 5.016 4.320 -0.000 0.000 0.327 219 A C 0.643 178.300 177.584 0.120 0.000 1.112 219 A CA -0.366 51.805 52.037 0.224 0.000 0.865 219 A CB 0.674 19.804 19.000 0.216 0.000 1.227 219 A HN 0.800 nan 8.150 nan 0.000 0.498 220 N N -2.160 116.564 118.700 0.039 0.000 2.776 220 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 220 N C -0.396 175.146 175.510 0.052 0.000 1.111 220 N CA 1.198 54.260 53.050 0.020 0.000 0.711 220 N CB -1.695 36.819 38.487 0.044 0.000 1.065 220 N HN 1.506 nan 8.380 nan 0.000 0.556 221 V N -4.013 115.932 119.914 0.052 0.000 3.126 221 V HA 1.011 5.131 4.120 -0.000 0.000 0.314 221 V C 0.050 176.193 176.094 0.081 0.000 1.138 221 V CA -0.632 61.729 62.300 0.102 0.000 1.034 221 V CB 2.154 34.049 31.823 0.120 0.000 1.075 221 V HN 0.293 nan 8.190 nan 0.000 0.442 222 A N 1.435 124.330 122.820 0.126 0.000 2.291 222 A HA 0.764 5.084 4.320 -0.000 0.000 0.311 222 A C -0.470 177.175 177.584 0.103 0.000 1.224 222 A CA -0.630 51.454 52.037 0.079 0.000 0.821 222 A CB 1.111 20.143 19.000 0.054 0.000 1.172 222 A HN 1.158 nan 8.150 nan 0.000 0.494 223 V N 4.075 124.007 119.914 0.030 0.000 2.572 223 V HA 0.088 4.208 4.120 -0.000 0.000 0.291 223 V C 0.839 176.899 176.094 -0.057 0.000 1.039 223 V CA 0.363 62.644 62.300 -0.032 0.000 1.055 223 V CB 1.015 32.689 31.823 -0.247 0.000 0.969 223 V HN 0.962 nan 8.190 nan 0.000 0.482 224 K N 3.184 123.560 120.400 -0.040 0.000 2.350 224 K HA 0.467 4.787 4.320 -0.000 0.000 0.196 224 K C 0.316 176.868 176.600 -0.080 0.000 1.084 224 K CA 0.775 57.032 56.287 -0.050 0.000 0.967 224 K CB 1.065 33.545 32.500 -0.032 0.000 0.950 224 K HN 0.719 nan 8.250 nan 0.000 0.512 225 A N 1.236 123.995 122.820 -0.102 0.000 2.547 225 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 225 A C -1.347 176.150 177.584 -0.146 0.000 1.056 225 A CA -0.689 51.283 52.037 -0.109 0.000 0.688 225 A CB 1.256 20.212 19.000 -0.075 0.000 1.282 225 A HN 0.017 nan 8.150 nan 0.000 0.400 226 I N 2.410 122.890 120.570 -0.151 0.000 2.382 226 I HA 0.356 4.526 4.170 -0.000 0.000 0.285 226 I C 0.018 176.075 176.117 -0.100 0.000 1.007 226 I CA -0.158 61.053 61.300 -0.149 0.000 1.142 226 I CB 0.959 38.845 38.000 -0.189 0.000 1.289 226 I HN 0.715 nan 8.210 nan 0.000 0.453 227 E N 7.072 127.229 120.200 -0.071 0.000 2.284 227 E HA 0.375 4.725 4.350 -0.000 0.000 0.255 227 E C -1.729 174.841 176.600 -0.050 0.000 1.052 227 E CA -1.520 54.847 56.400 -0.055 0.000 0.904 227 E CB 1.111 30.787 29.700 -0.040 0.000 1.217 227 E HN 0.262 nan 8.360 nan 0.000 0.438 228 P HA -0.076 nan 4.420 nan 0.000 0.229 228 P C 0.293 177.583 177.300 -0.018 0.000 1.160 228 P CA 1.119 64.198 63.100 -0.035 0.000 0.777 228 P CB 0.220 31.901 31.700 -0.031 0.000 0.814 229 D N -1.579 118.814 120.400 -0.012 0.000 2.500 229 D HA 0.053 4.693 4.640 -0.000 0.000 0.218 229 D C 0.427 176.734 176.300 0.012 0.000 1.140 229 D CA 0.187 54.188 54.000 0.002 0.000 0.830 229 D CB 0.203 41.002 40.800 -0.001 0.000 1.055 229 D HN 0.228 nan 8.370 nan 0.000 0.512 230 K N -0.500 119.904 120.400 0.008 0.000 2.575 230 K HA 0.568 4.888 4.320 -0.000 0.000 0.279 230 K C -1.801 174.811 176.600 0.019 0.000 0.969 230 K CA -0.964 55.337 56.287 0.023 0.000 0.868 230 K CB 2.199 34.709 32.500 0.016 0.000 1.457 230 K HN -0.181 nan 8.250 nan 0.000 0.426 231 V N 3.014 122.960 119.914 0.054 0.000 2.378 231 V HA 0.388 4.508 4.120 -0.000 0.000 0.288 231 V C -0.284 175.869 176.094 0.099 0.000 1.016 231 V CA -0.733 61.594 62.300 0.046 0.000 0.840 231 V CB 1.060 32.934 31.823 0.084 0.000 0.994 231 V HN 0.633 nan 8.190 nan 0.000 0.431 232 I N 6.460 127.051 120.570 0.035 0.000 2.396 232 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 232 I C -0.350 175.821 176.117 0.091 0.000 0.999 232 I CA -0.376 60.938 61.300 0.024 0.000 1.310 232 I CB 0.998 38.974 38.000 -0.040 0.000 1.404 232 I HN 0.767 nan 8.210 nan 0.000 0.496 233 Y N 3.116 123.416 120.300 -0.001 0.000 2.644 233 Y HA 0.714 5.264 4.550 -0.000 0.000 0.338 233 Y C -1.159 174.765 175.900 0.039 0.000 1.119 233 Y CA -1.282 56.823 58.100 0.008 0.000 1.060 233 Y CB 1.237 39.716 38.460 0.032 0.000 1.294 233 Y HN 0.506 nan 8.280 nan 0.000 0.472 234 E N 1.534 121.842 120.200 0.180 0.000 2.248 234 E HA 0.299 4.649 4.350 -0.000 0.000 0.267 234 E C -1.555 175.185 176.600 0.234 0.000 0.877 234 E CA -0.925 55.522 56.400 0.079 0.000 0.759 234 E CB 1.611 31.323 29.700 0.020 0.000 1.182 234 E HN 0.799 nan 8.360 nan 0.000 0.418 235 D N 2.764 123.293 120.400 0.215 0.000 2.451 235 D HA 0.055 4.695 4.640 -0.000 0.000 0.259 235 D C 1.224 177.594 176.300 0.118 0.000 1.201 235 D CA -0.473 53.660 54.000 0.221 0.000 1.028 235 D CB 0.642 41.601 40.800 0.264 0.000 1.095 235 D HN 0.435 nan 8.370 nan 0.000 0.539 236 L N -0.400 120.881 121.223 0.097 0.000 2.012 236 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 236 L C 1.967 178.863 176.870 0.044 0.000 1.073 236 L CA 1.406 56.282 54.840 0.060 0.000 0.748 236 L CB -0.497 41.593 42.059 0.051 0.000 0.891 236 L HN 0.449 nan 8.230 nan 0.000 0.431 237 N N -0.819 117.910 118.700 0.049 0.000 2.453 237 N HA -0.100 4.639 4.740 -0.000 0.000 0.183 237 N C 1.027 176.545 175.510 0.014 0.000 1.041 237 N CA 0.698 53.767 53.050 0.031 0.000 0.900 237 N CB 0.115 38.624 38.487 0.037 0.000 0.961 237 N HN 0.530 nan 8.380 nan 0.000 0.443 238 G N 0.464 109.271 108.800 0.011 0.000 2.159 238 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.170 238 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.170 238 G C -0.611 174.256 174.900 -0.055 0.000 1.007 238 G CA -0.648 44.442 45.100 -0.016 0.000 0.672 238 G HN 0.209 nan 8.290 nan 0.000 0.507 239 N N 0.558 119.215 118.700 -0.072 0.000 2.509 239 N HA 0.614 5.354 4.740 -0.000 0.000 0.287 239 N C -0.243 175.069 175.510 -0.329 0.000 1.121 239 N CA 0.184 53.115 53.050 -0.199 0.000 0.977 239 N CB 1.254 39.612 38.487 -0.215 0.000 1.167 239 N HN 0.046 nan 8.380 nan 0.000 0.476 240 T N 1.268 115.558 114.554 -0.440 0.000 2.758 240 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 240 T C -0.867 173.426 174.700 -0.678 0.000 0.981 240 T CA -0.379 61.454 62.100 -0.445 0.000 0.965 240 T CB 0.016 68.733 68.868 -0.252 0.000 0.927 240 T HN 0.433 nan 8.240 nan 0.000 0.448 241 H N 1.031 119.764 119.070 -0.562 0.000 2.670 241 H HA 0.622 5.178 4.556 -0.000 0.000 0.361 241 H C -0.232 174.815 175.328 -0.469 0.000 1.169 241 H CA -1.090 54.624 56.048 -0.556 0.000 1.198 241 H CB 1.414 30.748 29.762 -0.713 0.000 1.700 241 H HN 0.593 nan 8.280 nan 0.000 0.542 242 E N 0.495 120.666 120.200 -0.049 0.000 2.293 242 E HA 0.615 4.965 4.350 -0.000 0.000 0.270 242 E C -1.431 175.242 176.600 0.123 0.000 0.879 242 E CA -1.148 55.275 56.400 0.037 0.000 0.756 242 E CB 2.925 32.627 29.700 0.002 0.000 1.208 242 E HN 0.196 nan 8.360 nan 0.000 0.428 243 V N 2.751 122.763 119.914 0.164 0.000 2.656 243 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 243 V C -2.555 173.599 176.094 0.100 0.000 1.051 243 V CA -2.434 59.956 62.300 0.149 0.000 0.893 243 V CB 2.297 34.240 31.823 0.201 0.000 0.999 243 V HN 0.631 nan 8.190 nan 0.000 0.426 244 P HA 0.504 nan 4.420 nan 0.000 0.275 244 P C -1.341 175.997 177.300 0.064 0.000 1.227 244 P CA -0.175 62.958 63.100 0.055 0.000 0.781 244 P CB 1.068 32.792 31.700 0.041 0.000 0.906 245 A N 2.395 125.249 122.820 0.057 0.000 2.429 245 A HA 0.398 4.718 4.320 -0.000 0.000 0.289 245 A C 0.685 178.302 177.584 0.055 0.000 1.043 245 A CA -0.491 51.587 52.037 0.068 0.000 0.722 245 A CB 1.099 20.145 19.000 0.077 0.000 1.243 245 A HN 0.488 nan 8.150 nan 0.000 0.415 246 K N 2.075 122.521 120.400 0.077 0.000 2.168 246 K HA 0.250 4.570 4.320 -0.000 0.000 0.201 246 K C -0.177 176.499 176.600 0.127 0.000 1.049 246 K CA 0.840 57.175 56.287 0.080 0.000 0.974 246 K CB 0.131 32.676 32.500 0.074 0.000 0.792 246 K HN 0.568 nan 8.250 nan 0.000 0.463 247 F N 1.821 121.774 119.950 0.005 0.000 2.493 247 F HA 0.357 4.884 4.527 -0.000 0.000 0.329 247 F C -1.026 174.799 175.800 0.043 0.000 1.126 247 F CA -0.582 57.422 58.000 0.008 0.000 0.937 247 F CB 1.621 40.613 39.000 -0.014 0.000 1.146 247 F HN 0.021 nan 8.300 nan 0.000 0.442 248 T N 4.725 118.865 114.554 -0.691 0.000 2.908 248 T HA 0.662 5.012 4.350 -0.000 0.000 0.290 248 T C -0.900 173.384 174.700 -0.694 0.000 1.034 248 T CA -0.918 60.934 62.100 -0.413 0.000 1.010 248 T CB 1.946 70.811 68.868 -0.004 0.000 1.068 248 T HN 0.649 nan 8.240 nan 0.000 0.481 249 M N 2.609 122.008 119.600 -0.336 0.000 2.238 249 M HA 0.570 5.050 4.480 -0.000 0.000 0.278 249 M C -2.461 173.617 176.300 -0.370 0.000 1.040 249 M CA -0.871 54.262 55.300 -0.278 0.000 0.969 249 M CB 1.374 33.881 32.600 -0.155 0.000 1.694 249 M HN 0.840 nan 8.290 nan 0.000 0.472 250 F N 3.621 123.483 119.950 -0.146 0.000 2.576 250 F HA 0.592 5.119 4.527 -0.000 0.000 0.313 250 F C 0.131 175.878 175.800 -0.088 0.000 1.078 250 F CA -0.728 57.201 58.000 -0.119 0.000 0.921 250 F CB 1.977 40.914 39.000 -0.105 0.000 1.232 250 F HN 0.380 nan 8.300 nan 0.000 0.459 251 M N 4.816 124.441 119.600 0.043 0.000 2.162 251 M HA 0.266 4.746 4.480 -0.000 0.000 0.356 251 M C -2.406 173.847 176.300 -0.079 0.000 1.303 251 M CA -1.923 53.344 55.300 -0.055 0.000 1.116 251 M CB 0.418 32.905 32.600 -0.188 0.000 1.632 251 M HN 0.169 nan 8.290 nan 0.000 0.469 252 P HA 0.123 nan 4.420 nan 0.000 0.274 252 P C -0.328 176.773 177.300 -0.331 0.000 1.246 252 P CA -0.332 62.606 63.100 -0.270 0.000 0.795 252 P CB 0.416 31.754 31.700 -0.602 0.000 1.006 253 S N 0.242 115.779 115.700 -0.272 0.000 2.617 253 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 253 S C -0.312 174.229 174.600 -0.098 0.000 1.292 253 S CA -0.418 57.608 58.200 -0.290 0.000 1.010 253 S CB -0.122 62.982 63.200 -0.161 0.000 0.944 253 S HN 0.166 nan 8.310 nan 0.000 0.536 254 F N 1.178 121.057 119.950 -0.118 0.000 2.432 254 F HA 0.621 5.148 4.527 -0.000 0.000 0.329 254 F C 0.633 176.395 175.800 -0.065 0.000 1.076 254 F CA -1.096 56.847 58.000 -0.095 0.000 1.018 254 F CB 1.382 40.340 39.000 -0.069 0.000 1.201 254 F HN 0.873 nan 8.300 nan 0.000 0.489 255 Q N 0.274 120.166 119.800 0.153 0.000 2.511 255 Q HA 0.714 5.054 4.340 -0.000 0.000 0.289 255 Q C -0.666 175.353 176.000 0.032 0.000 1.021 255 Q CA -1.254 54.593 55.803 0.073 0.000 0.785 255 Q CB 1.918 30.680 28.738 0.039 0.000 1.472 255 Q HN 0.789 nan 8.270 nan 0.000 0.411 256 G N 1.124 109.938 108.800 0.023 0.000 2.636 256 G HA2 0.483 4.443 3.960 -0.000 0.000 0.246 256 G HA3 0.483 4.443 3.960 -0.000 0.000 0.246 256 G C -2.477 172.420 174.900 -0.005 0.000 1.216 256 G CA -0.863 44.240 45.100 0.005 0.000 0.854 256 G HN 0.511 nan 8.290 nan 0.000 0.572 257 P HA 0.243 nan 4.420 nan 0.000 0.279 257 P C 0.521 177.816 177.300 -0.008 0.000 1.276 257 P CA -0.540 62.551 63.100 -0.014 0.000 0.801 257 P CB 1.060 32.747 31.700 -0.021 0.000 1.127 258 E N -0.200 119.995 120.200 -0.008 0.000 2.358 258 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 258 E C 1.722 178.316 176.600 -0.009 0.000 1.010 258 E CA 0.507 56.904 56.400 -0.006 0.000 0.856 258 E CB -0.752 28.946 29.700 -0.004 0.000 0.795 258 E HN 0.125 nan 8.360 nan 0.000 0.504 259 V N 0.738 120.644 119.914 -0.012 0.000 2.343 259 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 259 V C 2.198 178.282 176.094 -0.017 0.000 1.051 259 V CA 1.292 63.583 62.300 -0.015 0.000 1.036 259 V CB -0.104 31.707 31.823 -0.019 0.000 0.654 259 V HN 0.042 nan 8.190 nan 0.000 0.451 260 V N 0.516 120.422 119.914 -0.014 0.000 2.270 260 V HA -0.162 3.957 4.120 -0.000 0.000 0.245 260 V C 2.844 178.933 176.094 -0.008 0.000 1.043 260 V CA 1.939 64.232 62.300 -0.011 0.000 1.014 260 V CB -1.375 30.446 31.823 -0.004 0.000 0.645 260 V HN 0.623 nan 8.190 nan 0.000 0.447 261 A N 1.012 123.830 122.820 -0.004 0.000 1.927 261 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 261 A C 2.291 179.874 177.584 -0.002 0.000 1.185 261 A CA 2.525 54.561 52.037 -0.001 0.000 0.639 261 A CB -0.816 18.184 19.000 0.001 0.000 0.820 261 A HN 0.738 nan 8.150 nan 0.000 0.451 262 S N -1.058 114.637 115.700 -0.008 0.000 2.701 262 S HA 0.490 4.960 4.470 -0.000 0.000 0.220 262 S C 1.170 175.758 174.600 -0.019 0.000 0.954 262 S CA 0.526 58.720 58.200 -0.010 0.000 0.936 262 S CB -0.011 63.183 63.200 -0.010 0.000 0.777 262 S HN 0.851 nan 8.310 nan 0.000 0.518 263 A N 0.862 123.667 122.820 -0.024 0.000 2.275 263 A HA 0.654 4.974 4.320 -0.000 0.000 0.212 263 A C 1.230 178.797 177.584 -0.029 0.000 1.201 263 A CA 0.092 52.099 52.037 -0.051 0.000 0.843 263 A CB -0.763 18.198 19.000 -0.065 0.000 0.873 263 A HN 1.515 nan 8.150 nan 0.000 0.492 264 G N 0.372 109.175 108.800 0.004 0.000 2.699 264 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 264 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 264 G C -0.157 174.770 174.900 0.044 0.000 1.301 264 G CA 0.006 45.127 45.100 0.035 0.000 0.816 264 G HN 0.647 nan 8.290 nan 0.000 0.595 265 D N -0.066 120.361 120.400 0.044 0.000 2.324 265 D HA 0.011 4.651 4.640 -0.000 0.000 0.235 265 D C 1.494 177.820 176.300 0.044 0.000 1.095 265 D CA 0.594 54.615 54.000 0.035 0.000 0.871 265 D CB 0.111 40.925 40.800 0.023 0.000 0.906 265 D HN 0.507 nan 8.370 nan 0.000 0.522 266 K N 0.091 120.538 120.400 0.077 0.000 2.379 266 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 266 K C 1.595 178.256 176.600 0.100 0.000 1.031 266 K CA 0.085 56.421 56.287 0.082 0.000 1.037 266 K CB 0.728 33.291 32.500 0.104 0.000 0.824 266 K HN 0.128 nan 8.250 nan 0.000 0.516 267 V N 0.962 120.937 119.914 0.101 0.000 2.908 267 V HA 0.200 4.320 4.120 -0.000 0.000 0.240 267 V C 0.807 176.920 176.094 0.032 0.000 1.117 267 V CA 0.499 62.842 62.300 0.073 0.000 1.133 267 V CB 0.326 32.180 31.823 0.053 0.000 0.857 267 V HN 0.191 nan 8.190 nan 0.000 0.478 268 A N 1.612 124.447 122.820 0.026 0.000 2.289 268 A HA 0.451 4.771 4.320 -0.000 0.000 0.298 268 A C 0.004 177.596 177.584 0.014 0.000 1.208 268 A CA -0.165 51.881 52.037 0.015 0.000 0.845 268 A CB -0.006 19.001 19.000 0.011 0.000 1.125 268 A HN 0.328 nan 8.150 nan 0.000 0.517 269 N N 3.535 122.241 118.700 0.010 0.000 2.431 269 N HA 0.153 4.893 4.740 -0.000 0.000 0.265 269 N C -1.786 173.730 175.510 0.008 0.000 1.184 269 N CA -1.905 51.149 53.050 0.007 0.000 0.943 269 N CB 0.975 39.464 38.487 0.004 0.000 1.080 269 N HN 0.208 nan 8.380 nan 0.000 0.477 270 P HA -0.204 nan 4.420 nan 0.000 0.217 270 P C 0.757 178.062 177.300 0.007 0.000 1.162 270 P CA 2.110 65.214 63.100 0.007 0.000 0.901 270 P CB 0.101 31.805 31.700 0.006 0.000 0.793 271 A N -0.376 122.449 122.820 0.007 0.000 1.972 271 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 271 A C 1.709 179.299 177.584 0.011 0.000 1.169 271 A CA 2.253 54.295 52.037 0.008 0.000 0.635 271 A CB -1.097 17.907 19.000 0.007 0.000 0.810 271 A HN 0.408 nan 8.150 nan 0.000 0.446 272 N N -3.865 114.843 118.700 0.014 0.000 2.129 272 N HA 0.099 4.839 4.740 -0.000 0.000 0.222 272 N C 0.321 175.843 175.510 0.020 0.000 1.303 272 N CA 0.536 53.597 53.050 0.020 0.000 0.897 272 N CB 0.129 38.632 38.487 0.027 0.000 1.093 272 N HN 0.348 nan 8.380 nan 0.000 0.501 273 K N -0.652 119.757 120.400 0.015 0.000 3.500 273 K HA -0.153 4.167 4.320 -0.000 0.000 0.313 273 K C -0.477 176.132 176.600 0.014 0.000 1.338 273 K CA 0.999 57.294 56.287 0.013 0.000 0.963 273 K CB -1.435 31.071 32.500 0.010 0.000 1.267 273 K HN 0.358 nan 8.250 nan 0.000 0.448 274 M N 0.818 120.430 119.600 0.019 0.000 2.202 274 M HA 0.154 4.634 4.480 -0.000 0.000 0.316 274 M C 0.785 177.094 176.300 0.015 0.000 1.138 274 M CA -0.388 54.925 55.300 0.022 0.000 1.151 274 M CB 0.674 33.296 32.600 0.036 0.000 1.422 274 M HN -0.198 nan 8.290 nan 0.000 0.471 275 V N 2.749 122.675 119.914 0.018 0.000 2.521 275 V HA 0.065 4.185 4.120 -0.000 0.000 0.286 275 V C 0.326 176.415 176.094 -0.007 0.000 1.034 275 V CA -0.011 62.297 62.300 0.013 0.000 1.045 275 V CB -0.035 31.806 31.823 0.029 0.000 0.974 275 V HN 0.548 nan 8.190 nan 0.000 0.480 276 I N 6.646 127.209 120.570 -0.012 0.000 2.517 276 I HA 0.285 4.455 4.170 -0.000 0.000 0.285 276 I C 0.128 176.206 176.117 -0.065 0.000 1.106 276 I CA 0.381 61.658 61.300 -0.037 0.000 1.402 276 I CB 0.666 38.654 38.000 -0.020 0.000 1.399 276 I HN 0.561 nan 8.210 nan 0.000 0.535 277 V N 3.048 122.883 119.914 -0.130 0.000 3.130 277 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 277 V C -0.648 175.313 176.094 -0.222 0.000 1.158 277 V CA -0.929 61.259 62.300 -0.187 0.000 1.029 277 V CB 1.925 33.580 31.823 -0.280 0.000 1.057 277 V HN 0.787 nan 8.190 nan 0.000 0.436 278 N N 1.493 120.085 118.700 -0.179 0.000 2.681 278 N HA 0.441 5.181 4.740 -0.000 0.000 0.311 278 N C 0.728 176.158 175.510 -0.133 0.000 1.303 278 N CA -0.595 52.377 53.050 -0.131 0.000 0.926 278 N CB 0.282 38.735 38.487 -0.057 0.000 1.136 278 N HN 0.638 nan 8.380 nan 0.000 0.592 279 R N -1.048 119.443 120.500 -0.015 0.000 2.127 279 R HA -0.002 4.338 4.340 -0.000 0.000 0.238 279 R C 0.890 177.346 176.300 0.259 0.000 1.134 279 R CA 1.551 57.706 56.100 0.092 0.000 0.975 279 R CB -0.648 29.704 30.300 0.087 0.000 0.865 279 R HN 0.543 nan 8.270 nan 0.000 0.447 280 c N -0.270 118.467 118.600 0.228 0.000 2.673 280 c HA 0.228 4.798 4.570 -0.000 0.000 0.274 280 c C -0.022 174.365 174.090 0.494 0.000 1.276 280 c CA -0.683 55.846 56.329 0.333 0.000 1.701 280 c CB -1.419 41.241 42.510 0.250 0.000 1.836 280 c HN 0.528 nan 8.230 nan 0.000 0.596 281 F N 0.635 120.676 119.950 0.152 0.000 3.084 281 F HA -0.204 4.323 4.527 -0.000 0.000 0.286 281 F C 0.676 176.588 175.800 0.188 0.000 0.855 281 F CA 1.152 59.252 58.000 0.167 0.000 1.091 281 F CB -1.672 37.437 39.000 0.182 0.000 1.177 281 F HN 0.469 nan 8.300 nan 0.000 0.542 282 Q N 0.487 120.347 119.800 0.100 0.000 2.266 282 Q HA 0.379 4.719 4.340 -0.000 0.000 0.261 282 Q C 0.093 175.962 176.000 -0.218 0.000 0.985 282 Q CA -0.971 54.637 55.803 -0.325 0.000 0.873 282 Q CB 1.364 29.861 28.738 -0.401 0.000 1.306 282 Q HN 0.260 nan 8.270 nan 0.000 0.447 283 N N 3.563 122.116 118.700 -0.245 0.000 2.468 283 N HA 0.073 4.813 4.740 -0.000 0.000 0.265 283 N C -2.025 173.425 175.510 -0.100 0.000 1.199 283 N CA -1.066 51.920 53.050 -0.107 0.000 0.928 283 N CB 1.112 39.590 38.487 -0.015 0.000 1.059 283 N HN 0.377 nan 8.380 nan 0.000 0.467 284 P HA -0.130 nan 4.420 nan 0.000 0.215 284 P C 0.645 177.887 177.300 -0.097 0.000 1.157 284 P CA 1.594 64.648 63.100 -0.076 0.000 0.868 284 P CB 0.170 31.833 31.700 -0.063 0.000 0.788 285 T N -2.319 112.166 114.554 -0.116 0.000 2.706 285 T HA -0.080 4.270 4.350 -0.000 0.000 0.255 285 T C 0.574 175.083 174.700 -0.319 0.000 1.048 285 T CA 1.091 63.035 62.100 -0.260 0.000 1.153 285 T CB -0.996 67.643 68.868 -0.383 0.000 0.865 285 T HN 0.020 nan 8.240 nan 0.000 0.414 286 Y N 2.448 122.722 120.300 -0.043 0.000 2.724 286 Y HA 0.272 4.822 4.550 -0.000 0.000 0.332 286 Y C 1.317 177.179 175.900 -0.064 0.000 1.276 286 Y CA -0.877 57.205 58.100 -0.031 0.000 1.597 286 Y CB 0.195 38.653 38.460 -0.003 0.000 1.584 286 Y HN -0.093 nan 8.280 nan 0.000 0.478 287 K N 1.091 121.499 120.400 0.015 0.000 2.444 287 K HA -0.197 4.123 4.320 -0.000 0.000 0.200 287 K C 0.857 177.454 176.600 -0.004 0.000 1.045 287 K CA 0.918 57.183 56.287 -0.036 0.000 0.934 287 K CB -0.137 32.364 32.500 0.003 0.000 0.756 287 K HN 0.698 nan 8.250 nan 0.000 0.477 288 N N 0.092 118.849 118.700 0.094 0.000 2.230 288 N HA 0.013 4.753 4.740 -0.000 0.000 0.202 288 N C 0.087 175.744 175.510 0.246 0.000 1.119 288 N CA -0.064 53.115 53.050 0.216 0.000 0.851 288 N CB 0.185 38.706 38.487 0.057 0.000 0.990 288 N HN 0.070 nan 8.380 nan 0.000 0.497 289 I N 1.121 121.721 120.570 0.049 0.000 2.355 289 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 289 I C -0.896 175.148 176.117 -0.121 0.000 0.999 289 I CA -0.791 60.531 61.300 0.038 0.000 1.163 289 I CB 0.712 38.731 38.000 0.032 0.000 1.316 289 I HN -0.234 nan 8.210 nan 0.000 0.454 290 F N 3.280 123.285 119.950 0.091 0.000 2.507 290 F HA 0.730 5.257 4.527 -0.000 0.000 0.327 290 F C 0.799 176.655 175.800 0.093 0.000 1.068 290 F CA -0.722 57.346 58.000 0.112 0.000 0.965 290 F CB 1.980 41.055 39.000 0.125 0.000 1.192 290 F HN 0.334 nan 8.300 nan 0.000 0.476 291 G N 0.615 109.604 108.800 0.314 0.000 2.513 291 G HA2 0.585 4.545 3.960 -0.000 0.000 0.317 291 G HA3 0.585 4.545 3.960 -0.000 0.000 0.317 291 G C -2.012 173.088 174.900 0.334 0.000 1.277 291 G CA -0.893 44.355 45.100 0.247 0.000 0.955 291 G HN 0.700 nan 8.290 nan 0.000 0.484 292 V N 2.102 122.147 119.914 0.217 0.000 2.760 292 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 292 V C 0.473 176.637 176.094 0.116 0.000 1.077 292 V CA 1.163 63.562 62.300 0.165 0.000 0.910 292 V CB 1.276 33.145 31.823 0.077 0.000 1.008 292 V HN 2.527 nan 8.190 nan 0.000 0.424 293 G N 4.219 113.083 108.800 0.106 0.000 2.512 293 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.210 293 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.210 293 G C 0.382 175.340 174.900 0.097 0.000 1.295 293 G CA -0.037 45.107 45.100 0.074 0.000 0.934 293 G HN 1.545 nan 8.290 nan 0.000 0.554 294 V N 0.160 120.103 119.914 0.049 0.000 2.568 294 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 294 V C 2.965 179.090 176.094 0.051 0.000 1.072 294 V CA 2.298 64.627 62.300 0.048 0.000 1.084 294 V CB -0.306 31.487 31.823 -0.050 0.000 0.676 294 V HN 1.080 nan 8.190 nan 0.000 0.469 295 V N 0.866 120.799 119.914 0.031 0.000 3.078 295 V HA -0.065 4.055 4.120 -0.000 0.000 0.265 295 V C 1.462 177.596 176.094 0.066 0.000 1.122 295 V CA 1.457 63.776 62.300 0.031 0.000 1.141 295 V CB -0.667 31.165 31.823 0.015 0.000 0.735 295 V HN 0.806 nan 8.190 nan 0.000 0.498 296 T N 0.233 114.854 114.554 0.112 0.000 2.884 296 T HA 0.560 4.910 4.350 -0.000 0.000 0.298 296 T C 0.037 174.777 174.700 0.068 0.000 0.998 296 T CA -0.038 62.129 62.100 0.112 0.000 1.124 296 T CB 1.364 70.377 68.868 0.243 0.000 0.931 296 T HN 0.517 nan 8.240 nan 0.000 0.531 297 A N 4.801 127.627 122.820 0.010 0.000 2.350 297 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 297 A C 0.223 177.789 177.584 -0.029 0.000 1.231 297 A CA -0.764 51.274 52.037 0.001 0.000 0.883 297 A CB -0.575 18.418 19.000 -0.011 0.000 1.133 297 A HN 0.906 nan 8.150 nan 0.000 0.533 298 I N 4.381 124.961 120.570 0.015 0.000 2.389 298 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 298 I C -2.283 173.850 176.117 0.027 0.000 0.999 298 I CA -2.167 59.143 61.300 0.016 0.000 1.129 298 I CB 2.013 40.060 38.000 0.077 0.000 1.288 298 I HN 0.415 nan 8.210 nan 0.000 0.444 299 P HA 0.103 nan 4.420 nan 0.000 0.265 299 P C -2.321 175.000 177.300 0.035 0.000 1.193 299 P CA -0.661 62.450 63.100 0.019 0.000 0.765 299 P CB -0.287 31.419 31.700 0.009 0.000 0.823 300 P HA 0.047 nan 4.420 nan 0.000 0.267 300 P C 0.791 178.119 177.300 0.048 0.000 1.200 300 P CA 0.160 63.292 63.100 0.053 0.000 0.772 300 P CB 0.867 32.598 31.700 0.052 0.000 0.855 301 I N 0.049 120.652 120.570 0.054 0.000 2.252 301 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 301 I C 1.415 177.557 176.117 0.042 0.000 1.102 301 I CA 1.526 62.850 61.300 0.039 0.000 1.385 301 I CB 0.065 38.078 38.000 0.021 0.000 1.064 301 I HN 0.467 nan 8.210 nan 0.000 0.414 302 E N 1.064 121.301 120.200 0.062 0.000 2.278 302 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 302 E C -0.847 175.786 176.600 0.056 0.000 0.890 302 E CA -0.691 55.749 56.400 0.066 0.000 0.770 302 E CB 1.284 31.047 29.700 0.106 0.000 1.212 302 E HN -0.118 nan 8.360 nan 0.000 0.415 303 K N 3.428 123.848 120.400 0.034 0.000 2.383 303 K HA 0.129 4.449 4.320 -0.000 0.000 0.286 303 K C -0.554 176.047 176.600 0.001 0.000 1.051 303 K CA 0.175 56.473 56.287 0.019 0.000 0.974 303 K CB 0.459 32.968 32.500 0.015 0.000 0.968 303 K HN 0.594 nan 8.250 nan 0.000 0.475 304 T N 2.040 116.581 114.554 -0.021 0.000 2.925 304 T HA 0.308 4.658 4.350 -0.000 0.000 0.285 304 T C -1.778 172.894 174.700 -0.046 0.000 1.021 304 T CA -1.956 60.103 62.100 -0.068 0.000 1.042 304 T CB 1.457 70.229 68.868 -0.160 0.000 1.037 304 T HN 0.330 nan 8.240 nan 0.000 0.481 305 P HA -0.060 nan 4.420 nan 0.000 0.217 305 P C 0.225 177.514 177.300 -0.018 0.000 1.158 305 P CA 1.141 64.226 63.100 -0.024 0.000 0.887 305 P CB -0.024 31.662 31.700 -0.023 0.000 0.792 306 I N -0.751 119.799 120.570 -0.033 0.000 2.330 306 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 306 I C -2.418 173.689 176.117 -0.015 0.000 1.001 306 I CA -3.623 57.669 61.300 -0.014 0.000 1.193 306 I CB 0.696 38.694 38.000 -0.003 0.000 1.345 306 I HN -0.234 nan 8.210 nan 0.000 0.461 307 P HA -0.028 nan 4.420 nan 0.000 0.259 307 P C -0.000 177.317 177.300 0.029 0.000 1.163 307 P CA 0.759 63.863 63.100 0.007 0.000 0.760 307 P CB 0.297 32.000 31.700 0.006 0.000 0.762 308 T N 0.535 115.118 114.554 0.048 0.000 2.838 308 T HA 0.852 5.202 4.350 -0.000 0.000 0.292 308 T C -0.257 174.511 174.700 0.112 0.000 1.113 308 T CA -0.807 61.367 62.100 0.123 0.000 1.008 308 T CB 2.238 71.223 68.868 0.195 0.000 1.259 308 T HN 0.395 nan 8.240 nan 0.000 0.520 309 G N -0.434 108.456 108.800 0.150 0.000 2.708 309 G HA2 0.586 4.546 3.960 -0.000 0.000 0.289 309 G HA3 0.586 4.546 3.960 -0.000 0.000 0.289 309 G C -1.261 173.727 174.900 0.146 0.000 1.416 309 G CA -0.804 44.362 45.100 0.110 0.000 0.829 309 G HN 0.882 nan 8.290 nan 0.000 0.480 310 V N 2.342 122.325 119.914 0.115 0.000 2.530 310 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 310 V C -1.626 174.545 176.094 0.128 0.000 1.048 310 V CA -1.083 61.288 62.300 0.119 0.000 0.997 310 V CB 1.166 33.047 31.823 0.096 0.000 0.987 310 V HN 0.609 nan 8.190 nan 0.000 0.477 311 P HA 0.262 nan 4.420 nan 0.000 0.271 311 P C -1.031 176.336 177.300 0.112 0.000 1.216 311 P CA -0.565 62.613 63.100 0.130 0.000 0.776 311 P CB 0.769 32.547 31.700 0.130 0.000 0.881 312 K N 1.416 121.889 120.400 0.122 0.000 2.414 312 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 312 K C 0.567 177.207 176.600 0.066 0.000 1.037 312 K CA -0.376 55.969 56.287 0.098 0.000 0.980 312 K CB 0.530 33.100 32.500 0.116 0.000 1.280 312 K HN 0.453 nan 8.250 nan 0.000 0.451 313 T N -1.797 112.781 114.554 0.039 0.000 2.824 313 T HA 0.280 4.630 4.350 -0.000 0.000 0.277 313 T C 1.567 176.271 174.700 0.007 0.000 0.975 313 T CA -0.441 61.667 62.100 0.014 0.000 0.966 313 T CB 1.462 70.326 68.868 -0.006 0.000 1.054 313 T HN 0.439 nan 8.240 nan 0.000 0.533 314 G N -0.041 108.754 108.800 -0.009 0.000 2.476 314 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 314 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 314 G C 1.430 176.367 174.900 0.063 0.000 1.164 314 G CA 1.081 46.186 45.100 0.009 0.000 0.768 314 G HN 0.770 nan 8.290 nan 0.000 0.560 315 M N -0.275 119.357 119.600 0.053 0.000 2.132 315 M HA 0.031 4.511 4.480 -0.000 0.000 0.263 315 M C 2.647 178.975 176.300 0.048 0.000 1.065 315 M CA 1.355 56.698 55.300 0.072 0.000 1.122 315 M CB -0.128 32.507 32.600 0.059 0.000 1.365 315 M HN 0.280 nan 8.290 nan 0.000 0.411 316 M N -0.234 119.380 119.600 0.023 0.000 2.117 316 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 316 M C 1.934 178.211 176.300 -0.039 0.000 1.065 316 M CA 1.632 56.928 55.300 -0.005 0.000 1.114 316 M CB -0.536 32.068 32.600 0.007 0.000 1.361 316 M HN 0.279 nan 8.290 nan 0.000 0.408 317 I N -0.176 120.389 120.570 -0.008 0.000 2.315 317 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 317 I C 2.298 178.413 176.117 -0.003 0.000 1.117 317 I CA 1.221 62.512 61.300 -0.015 0.000 1.404 317 I CB -0.473 37.539 38.000 0.021 0.000 1.071 317 I HN 0.333 nan 8.210 nan 0.000 0.419 318 E N 0.515 120.744 120.200 0.047 0.000 2.153 318 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 318 E C 2.210 178.815 176.600 0.009 0.000 0.988 318 E CA 1.087 57.528 56.400 0.069 0.000 0.811 318 E CB 0.006 29.792 29.700 0.143 0.000 0.746 318 E HN 0.579 nan 8.360 nan 0.000 0.466 319 Q N -0.203 119.586 119.800 -0.019 0.000 2.123 319 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 319 Q C 2.150 178.077 176.000 -0.122 0.000 0.966 319 Q CA 1.032 56.803 55.803 -0.053 0.000 0.845 319 Q CB 0.000 28.717 28.738 -0.036 0.000 0.907 319 Q HN 0.284 nan 8.270 nan 0.000 0.439 320 M N 0.175 119.647 119.600 -0.214 0.000 2.080 320 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 320 M C 2.356 178.562 176.300 -0.157 0.000 1.068 320 M CA 1.675 56.763 55.300 -0.354 0.000 1.109 320 M CB -0.354 31.952 32.600 -0.490 0.000 1.342 320 M HN 0.251 nan 8.290 nan 0.000 0.405 321 A N 0.006 122.774 122.820 -0.088 0.000 1.933 321 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 321 A C 2.132 179.696 177.584 -0.034 0.000 1.175 321 A CA 1.578 53.589 52.037 -0.044 0.000 0.628 321 A CB -0.615 18.373 19.000 -0.019 0.000 0.814 321 A HN 0.483 nan 8.150 nan 0.000 0.444 322 M N -0.728 118.854 119.600 -0.031 0.000 2.132 322 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 322 M C 2.551 178.854 176.300 0.004 0.000 1.065 322 M CA 1.331 56.626 55.300 -0.008 0.000 1.122 322 M CB -0.400 32.167 32.600 -0.056 0.000 1.365 322 M HN 0.482 nan 8.290 nan 0.000 0.411 323 A N -0.033 122.773 122.820 -0.024 0.000 1.855 323 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 323 A C 2.227 179.852 177.584 0.068 0.000 1.191 323 A CA 1.500 53.567 52.037 0.049 0.000 0.613 323 A CB -1.013 18.028 19.000 0.068 0.000 0.829 323 A HN 0.266 nan 8.150 nan 0.000 0.442 324 V N -0.015 119.894 119.914 -0.008 0.000 2.332 324 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 324 V C 3.035 178.943 176.094 -0.310 0.000 1.055 324 V CA 2.025 64.213 62.300 -0.186 0.000 1.038 324 V CB -1.170 30.583 31.823 -0.117 0.000 0.651 324 V HN 0.625 nan 8.190 nan 0.000 0.450 325 A N -1.430 121.302 122.820 -0.148 0.000 1.898 325 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 325 A C 2.123 179.608 177.584 -0.165 0.000 1.181 325 A CA 1.608 53.547 52.037 -0.163 0.000 0.620 325 A CB -0.745 18.197 19.000 -0.096 0.000 0.819 325 A HN 0.674 nan 8.150 nan 0.000 0.442 326 H N -0.305 118.692 119.070 -0.121 0.000 2.389 326 H HA -0.061 4.495 4.556 -0.000 0.000 0.299 326 H C 1.905 177.251 175.328 0.031 0.000 1.081 326 H CA 1.505 57.528 56.048 -0.042 0.000 1.345 326 H CB -0.078 29.631 29.762 -0.089 0.000 1.393 326 H HN 0.652 nan 8.280 nan 0.000 0.520 327 N N 0.518 119.283 118.700 0.110 0.000 2.106 327 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 327 N C 1.995 177.450 175.510 -0.092 0.000 1.029 327 N CA 0.719 53.818 53.050 0.082 0.000 0.848 327 N CB 0.094 38.684 38.487 0.172 0.000 1.007 327 N HN 0.183 nan 8.380 nan 0.000 0.423 328 I N 0.807 121.127 120.570 -0.416 0.000 2.163 328 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 328 I C 2.160 178.035 176.117 -0.405 0.000 1.085 328 I CA 1.009 61.973 61.300 -0.560 0.000 1.347 328 I CB -0.236 37.358 38.000 -0.677 0.000 1.044 328 I HN 0.004 nan 8.210 nan 0.000 0.408 329 V N 0.995 120.750 119.914 -0.264 0.000 2.295 329 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 329 V C 2.106 178.152 176.094 -0.080 0.000 1.049 329 V CA 2.003 64.195 62.300 -0.180 0.000 1.024 329 V CB -0.795 30.907 31.823 -0.200 0.000 0.648 329 V HN 0.430 nan 8.190 nan 0.000 0.447 330 N N 0.095 118.787 118.700 -0.012 0.000 2.223 330 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 330 N C 1.573 177.116 175.510 0.056 0.000 1.016 330 N CA 1.669 54.752 53.050 0.056 0.000 0.863 330 N CB -0.390 38.172 38.487 0.125 0.000 0.983 330 N HN 0.640 nan 8.380 nan 0.000 0.429 331 D N 0.111 120.541 120.400 0.050 0.000 2.103 331 D HA 0.032 4.672 4.640 -0.000 0.000 0.199 331 D C 1.858 178.231 176.300 0.122 0.000 0.978 331 D CA 0.676 54.745 54.000 0.115 0.000 0.829 331 D CB 0.019 40.943 40.800 0.207 0.000 0.981 331 D HN 0.186 nan 8.370 nan 0.000 0.464 332 I N -0.106 120.494 120.570 0.050 0.000 2.361 332 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 332 I C 1.975 178.137 176.117 0.075 0.000 1.133 332 I CA 0.944 62.302 61.300 0.097 0.000 1.413 332 I CB -0.200 37.816 38.000 0.027 0.000 1.073 332 I HN -0.031 nan 8.210 nan 0.000 0.424 333 R N 0.720 121.247 120.500 0.045 0.000 2.334 333 R HA 0.117 4.457 4.340 -0.000 0.000 0.220 333 R C 0.060 176.391 176.300 0.051 0.000 0.917 333 R CA -0.056 56.069 56.100 0.042 0.000 1.073 333 R CB -0.040 30.276 30.300 0.025 0.000 1.056 333 R HN 0.272 nan 8.270 nan 0.000 0.506 334 N N 1.913 120.652 118.700 0.065 0.000 2.727 334 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 334 N C -0.999 174.544 175.510 0.054 0.000 1.048 334 N CA 0.803 53.891 53.050 0.063 0.000 0.714 334 N CB -1.101 37.420 38.487 0.057 0.000 0.959 334 N HN 0.297 nan 8.380 nan 0.000 0.544 335 N N 1.200 119.934 118.700 0.057 0.000 2.422 335 N HA 0.271 5.011 4.740 -0.000 0.000 0.266 335 N C -1.183 174.358 175.510 0.052 0.000 1.007 335 N CA -1.963 51.120 53.050 0.056 0.000 0.941 335 N CB 1.110 39.638 38.487 0.068 0.000 1.115 335 N HN -0.022 nan 8.380 nan 0.000 0.492 336 P HA -0.038 nan 4.420 nan 0.000 0.225 336 P C -0.666 176.630 177.300 -0.007 0.000 1.148 336 P CA 0.658 63.771 63.100 0.022 0.000 0.779 336 P CB 0.213 31.920 31.700 0.013 0.000 0.780 337 D N 1.616 121.999 120.400 -0.029 0.000 2.417 337 D HA 0.119 4.759 4.640 -0.000 0.000 0.250 337 D C 0.569 176.746 176.300 -0.205 0.000 1.166 337 D CA 0.632 54.540 54.000 -0.154 0.000 0.881 337 D CB 0.624 41.312 40.800 -0.186 0.000 1.164 337 D HN -0.009 nan 8.370 nan 0.000 0.467 338 K N 2.359 122.601 120.400 -0.262 0.000 2.207 338 K HA 0.373 4.693 4.320 -0.000 0.000 0.255 338 K C -0.727 175.683 176.600 -0.318 0.000 0.941 338 K CA -0.739 55.457 56.287 -0.152 0.000 0.825 338 K CB 1.467 33.965 32.500 -0.004 0.000 1.119 338 K HN 0.341 nan 8.250 nan 0.000 0.430 339 Y N -0.130 120.229 120.300 0.099 0.000 2.393 339 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 339 Y C 0.168 176.126 175.900 0.098 0.000 0.988 339 Y CA -0.892 57.249 58.100 0.069 0.000 1.078 339 Y CB 2.118 40.590 38.460 0.021 0.000 1.203 339 Y HN 0.604 nan 8.280 nan 0.000 0.453 340 A N 5.607 128.569 122.820 0.236 0.000 2.304 340 A HA 0.663 4.983 4.320 -0.000 0.000 0.323 340 A C -2.741 174.936 177.584 0.154 0.000 1.195 340 A CA -2.035 50.123 52.037 0.200 0.000 0.826 340 A CB 0.405 19.502 19.000 0.161 0.000 1.184 340 A HN 0.432 nan 8.150 nan 0.000 0.496 341 P HA 0.091 nan 4.420 nan 0.000 0.268 341 P C 0.382 177.717 177.300 0.058 0.000 1.205 341 P CA -0.119 62.992 63.100 0.019 0.000 0.771 341 P CB 0.970 32.589 31.700 -0.136 0.000 0.858 342 R N 3.490 124.022 120.500 0.054 0.000 2.115 342 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 342 R C 0.536 176.867 176.300 0.052 0.000 1.111 342 R CA 0.879 57.019 56.100 0.066 0.000 0.976 342 R CB -1.067 29.283 30.300 0.083 0.000 0.870 342 R HN 0.318 nan 8.270 nan 0.000 0.445 343 L N 1.416 122.658 121.223 0.032 0.000 3.550 343 L HA -0.195 4.145 4.340 -0.000 0.000 0.523 343 L C -0.578 176.300 176.870 0.014 0.000 1.312 343 L CA 1.312 56.167 54.840 0.025 0.000 0.864 343 L CB -2.696 39.400 42.059 0.061 0.000 1.592 343 L HN 0.501 nan 8.230 nan 0.000 0.859 344 S N -1.479 114.234 115.700 0.022 0.000 2.722 344 S HA 0.960 5.430 4.470 -0.000 0.000 0.292 344 S C 0.117 174.729 174.600 0.020 0.000 1.135 344 S CA -0.187 58.012 58.200 -0.002 0.000 1.003 344 S CB 2.652 65.893 63.200 0.068 0.000 1.067 344 S HN 1.315 nan 8.310 nan 0.000 0.546 345 A N 1.066 123.879 122.820 -0.012 0.000 2.408 345 A HA 0.688 5.008 4.320 -0.000 0.000 0.295 345 A C -0.857 176.780 177.584 0.087 0.000 1.040 345 A CA -0.729 51.314 52.037 0.010 0.000 0.707 345 A CB 0.663 19.627 19.000 -0.060 0.000 1.235 345 A HN 0.833 nan 8.150 nan 0.000 0.418 346 I N 1.920 122.530 120.570 0.067 0.000 2.304 346 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 346 I C -0.528 175.499 176.117 -0.151 0.000 1.018 346 I CA -0.171 61.091 61.300 -0.063 0.000 1.260 346 I CB 1.050 39.017 38.000 -0.055 0.000 1.390 346 I HN 0.592 nan 8.210 nan 0.000 0.475 347 C N 7.474 126.638 119.300 -0.228 0.000 2.408 347 C HA 0.584 5.044 4.460 -0.000 0.000 0.321 347 C C -0.018 174.863 174.990 -0.181 0.000 1.245 347 C CA -0.539 58.389 59.018 -0.150 0.000 1.523 347 C CB 0.980 28.653 27.740 -0.112 0.000 2.178 347 C HN 0.569 nan 8.230 nan 0.000 0.488 348 I N 4.339 124.855 120.570 -0.090 0.000 2.464 348 I HA 0.334 4.504 4.170 -0.000 0.000 0.277 348 I C 0.502 176.570 176.117 -0.082 0.000 1.040 348 I CA -0.029 61.208 61.300 -0.105 0.000 1.153 348 I CB 0.987 38.989 38.000 0.003 0.000 1.274 348 I HN 0.740 nan 8.210 nan 0.000 0.469 349 A N 4.304 127.051 122.820 -0.121 0.000 2.404 349 A HA 0.231 4.550 4.320 -0.000 0.000 0.273 349 A C -0.301 176.955 177.584 -0.546 0.000 1.144 349 A CA -0.084 51.901 52.037 -0.087 0.000 0.806 349 A CB 0.141 19.280 19.000 0.232 0.000 1.080 349 A HN 0.638 nan 8.150 nan 0.000 0.509 350 D N 1.872 122.135 120.400 -0.227 0.000 2.198 350 D HA 0.488 5.128 4.640 -0.000 0.000 0.245 350 D C -0.702 175.557 176.300 -0.069 0.000 1.079 350 D CA -0.342 53.529 54.000 -0.214 0.000 0.854 350 D CB 0.430 41.353 40.800 0.205 0.000 1.148 350 D HN 0.276 nan 8.370 nan 0.000 0.456 351 F N 2.247 122.229 119.950 0.052 0.000 2.908 351 F HA 0.387 4.914 4.527 -0.000 0.000 0.328 351 F C 1.668 177.405 175.800 -0.105 0.000 1.211 351 F CA -0.414 57.603 58.000 0.030 0.000 1.291 351 F CB 0.372 39.379 39.000 0.011 0.000 0.962 351 F HN 0.617 nan 8.300 nan 0.000 0.505 352 G N 0.524 109.349 108.800 0.041 0.000 4.766 352 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.314 352 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.314 352 G C 1.423 175.726 174.900 -0.996 0.000 1.427 352 G CA 0.675 45.556 45.100 -0.364 0.000 1.024 352 G HN 0.344 nan 8.290 nan 0.000 0.754 353 E N 1.647 121.109 120.200 -1.231 0.000 2.033 353 E HA 0.080 4.430 4.350 -0.000 0.000 0.189 353 E C 0.745 176.937 176.600 -0.680 0.000 0.979 353 E CA 1.407 57.237 56.400 -0.951 0.000 0.802 353 E CB -0.011 29.297 29.700 -0.653 0.000 0.763 353 E HN 0.714 nan 8.360 nan 0.000 0.449 354 D N -1.057 119.118 120.400 -0.376 0.000 2.449 354 D HA 0.615 5.254 4.640 -0.000 0.000 0.250 354 D C -0.849 175.302 176.300 -0.248 0.000 1.050 354 D CA -0.914 52.950 54.000 -0.227 0.000 1.024 354 D CB 1.502 42.266 40.800 -0.060 0.000 1.218 354 D HN 0.129 nan 8.370 nan 0.000 0.566 355 A N -1.074 121.515 122.820 -0.384 0.000 2.566 355 A HA 0.804 5.124 4.320 -0.000 0.000 0.292 355 A C -0.397 176.764 177.584 -0.704 0.000 1.112 355 A CA -0.538 51.025 52.037 -0.791 0.000 0.707 355 A CB 1.595 20.276 19.000 -0.532 0.000 1.302 355 A HN 0.753 nan 8.150 nan 0.000 0.409 356 G N -0.617 107.651 108.800 -0.887 0.000 2.379 356 G HA2 0.571 4.531 3.960 -0.000 0.000 0.327 356 G HA3 0.571 4.531 3.960 -0.000 0.000 0.327 356 G C -1.311 173.222 174.900 -0.611 0.000 1.145 356 G CA -0.354 44.440 45.100 -0.510 0.000 0.905 356 G HN 0.833 nan 8.290 nan 0.000 0.466 357 F N 2.585 122.073 119.950 -0.771 0.000 2.427 357 F HA 0.728 5.255 4.527 -0.000 0.000 0.348 357 F C -1.434 174.000 175.800 -0.611 0.000 1.125 357 F CA -1.480 56.182 58.000 -0.563 0.000 0.989 357 F CB 1.117 39.920 39.000 -0.328 0.000 1.165 357 F HN 0.274 nan 8.300 nan 0.000 0.442 358 F N 7.158 126.756 119.950 -0.586 0.000 2.482 358 F HA 0.437 4.964 4.527 -0.000 0.000 0.331 358 F C -0.959 174.522 175.800 -0.531 0.000 1.115 358 F CA -1.168 56.578 58.000 -0.425 0.000 0.955 358 F CB 1.618 40.404 39.000 -0.356 0.000 1.136 358 F HN 0.377 nan 8.300 nan 0.000 0.452 359 F N 2.714 122.522 119.950 -0.238 0.000 2.493 359 F HA 0.817 5.344 4.527 -0.000 0.000 0.329 359 F C -1.025 174.749 175.800 -0.042 0.000 1.126 359 F CA -0.703 57.192 58.000 -0.175 0.000 0.937 359 F CB 1.025 39.995 39.000 -0.050 0.000 1.146 359 F HN 0.575 nan 8.300 nan 0.000 0.442 360 A N 4.679 127.127 122.820 -0.620 0.000 2.319 360 A HA 0.516 4.835 4.320 -0.000 0.000 0.310 360 A C -1.801 175.327 177.584 -0.761 0.000 1.152 360 A CA -0.528 51.156 52.037 -0.588 0.000 0.783 360 A CB 1.163 19.991 19.000 -0.287 0.000 1.184 360 A HN 0.698 nan 8.150 nan 0.000 0.474 361 D N 3.522 123.508 120.400 -0.689 0.000 2.440 361 D HA 0.568 5.208 4.640 -0.000 0.000 0.252 361 D C -2.760 173.438 176.300 -0.169 0.000 1.180 361 D CA -1.395 52.364 54.000 -0.401 0.000 0.894 361 D CB 2.136 42.735 40.800 -0.336 0.000 1.111 361 D HN 0.226 nan 8.370 nan 0.000 0.544 362 P HA 0.102 nan 4.420 nan 0.000 0.277 362 P C 0.996 178.227 177.300 -0.116 0.000 1.271 362 P CA -0.672 62.374 63.100 -0.089 0.000 0.795 362 P CB 0.963 32.648 31.700 -0.024 0.000 1.101 363 V N 0.004 119.864 119.914 -0.089 0.000 2.233 363 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 363 V C 1.351 177.411 176.094 -0.056 0.000 1.050 363 V CA 1.596 63.846 62.300 -0.084 0.000 1.010 363 V CB -1.049 30.745 31.823 -0.048 0.000 0.637 363 V HN 0.395 nan 8.190 nan 0.000 0.444 364 I N 2.454 123.012 120.570 -0.020 0.000 2.587 364 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 364 I C -2.097 174.010 176.117 -0.017 0.000 1.134 364 I CA -1.441 59.855 61.300 -0.007 0.000 1.410 364 I CB 0.166 38.180 38.000 0.023 0.000 1.392 364 I HN 0.178 nan 8.210 nan 0.000 0.545 365 P HA 0.125 nan 4.420 nan 0.000 0.273 365 P C -2.353 174.943 177.300 -0.007 0.000 1.250 365 P CA -0.872 62.215 63.100 -0.022 0.000 0.793 365 P CB -0.330 31.357 31.700 -0.022 0.000 1.011 366 P HA 0.208 nan 4.420 nan 0.000 0.274 366 P C -0.607 176.682 177.300 -0.020 0.000 1.231 366 P CA 0.058 63.151 63.100 -0.011 0.000 0.790 366 P CB 0.884 32.581 31.700 -0.004 0.000 0.951 367 R N 1.003 121.486 120.500 -0.028 0.000 2.604 367 R HA 0.229 4.569 4.340 -0.000 0.000 0.287 367 R C 0.894 177.178 176.300 -0.028 0.000 0.970 367 R CA -0.583 55.491 56.100 -0.044 0.000 0.946 367 R CB 1.181 31.438 30.300 -0.072 0.000 1.127 367 R HN 0.418 nan 8.270 nan 0.000 0.473 368 E N 1.664 121.848 120.200 -0.027 0.000 2.122 368 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 368 E C -0.093 176.512 176.600 0.008 0.000 0.977 368 E CA 1.031 57.430 56.400 -0.000 0.000 0.820 368 E CB 0.438 30.148 29.700 0.017 0.000 0.770 368 E HN 0.514 nan 8.360 nan 0.000 0.462 369 R N -1.662 118.825 120.500 -0.021 0.000 2.728 369 R HA 0.443 4.783 4.340 -0.000 0.000 0.274 369 R C -1.564 174.695 176.300 -0.068 0.000 1.032 369 R CA -0.553 55.550 56.100 0.006 0.000 0.866 369 R CB 0.888 31.247 30.300 0.099 0.000 1.263 369 R HN -0.047 nan 8.270 nan 0.000 0.475 370 V N -0.895 119.026 119.914 0.013 0.000 2.962 370 V HA 0.765 4.885 4.120 -0.000 0.000 0.313 370 V C -0.578 175.630 176.094 0.189 0.000 1.099 370 V CA -0.980 61.333 62.300 0.023 0.000 0.971 370 V CB 2.060 33.888 31.823 0.008 0.000 1.028 370 V HN 0.779 nan 8.190 nan 0.000 0.430 371 I N 2.273 123.025 120.570 0.304 0.000 2.478 371 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 371 I C -0.346 175.969 176.117 0.329 0.000 1.042 371 I CA -0.201 61.309 61.300 0.349 0.000 1.067 371 I CB 2.247 40.531 38.000 0.474 0.000 1.233 371 I HN 0.831 nan 8.210 nan 0.000 0.431 372 T N 6.326 121.039 114.554 0.265 0.000 3.226 372 T HA 0.414 4.764 4.350 -0.000 0.000 0.378 372 T C -0.471 174.319 174.700 0.150 0.000 1.380 372 T CA -0.409 61.828 62.100 0.229 0.000 1.396 372 T CB -0.164 68.890 68.868 0.310 0.000 1.044 372 T HN 0.493 nan 8.240 nan 0.000 0.586 373 K N 2.414 122.917 120.400 0.171 0.000 2.280 373 K HA 0.767 5.087 4.320 -0.000 0.000 0.234 373 K C -0.799 175.831 176.600 0.051 0.000 1.028 373 K CA -1.094 55.296 56.287 0.172 0.000 0.882 373 K CB 2.077 34.757 32.500 0.299 0.000 1.194 373 K HN 0.342 nan 8.250 nan 0.000 0.458 374 M N 0.595 120.240 119.600 0.075 0.000 2.365 374 M HA 0.455 4.935 4.480 -0.000 0.000 0.287 374 M C -1.445 174.843 176.300 -0.019 0.000 1.154 374 M CA -0.163 55.114 55.300 -0.038 0.000 0.941 374 M CB 2.191 34.806 32.600 0.025 0.000 1.704 374 M HN 0.882 nan 8.290 nan 0.000 0.479 375 G N 2.826 111.492 108.800 -0.222 0.000 2.321 375 G HA2 0.190 4.149 3.960 -0.000 0.000 0.296 375 G HA3 0.190 4.149 3.960 -0.000 0.000 0.296 375 G C -0.828 173.869 174.900 -0.338 0.000 1.287 375 G CA -0.542 44.451 45.100 -0.177 0.000 0.846 375 G HN 0.719 nan 8.290 nan 0.000 0.508 376 K N -0.376 119.946 120.400 -0.129 0.000 2.116 376 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 376 K C 2.208 178.760 176.600 -0.081 0.000 1.052 376 K CA 1.745 57.969 56.287 -0.105 0.000 0.952 376 K CB -0.093 32.449 32.500 0.070 0.000 0.729 376 K HN 0.645 nan 8.250 nan 0.000 0.446 377 W N 0.777 122.140 121.300 0.105 0.000 2.331 377 W HA -0.140 4.520 4.660 -0.000 0.000 0.291 377 W C 1.528 178.113 176.519 0.110 0.000 1.214 377 W CA 1.016 58.458 57.345 0.161 0.000 1.228 377 W CB -0.872 28.617 29.460 0.048 0.000 1.135 377 W HN -0.016 nan 8.180 nan 0.000 0.537 378 A N 1.045 123.269 122.820 -0.994 0.000 1.969 378 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 378 A C 2.199 179.616 177.584 -0.278 0.000 1.169 378 A CA 1.741 53.253 52.037 -0.876 0.000 0.635 378 A CB -1.538 16.713 19.000 -1.248 0.000 0.810 378 A HN 0.600 nan 8.150 nan 0.000 0.445 379 H N -1.755 117.081 119.070 -0.390 0.000 2.321 379 H HA -0.187 4.368 4.556 -0.000 0.000 0.300 379 H C 1.799 177.022 175.328 -0.174 0.000 1.087 379 H CA 2.177 58.031 56.048 -0.324 0.000 1.319 379 H CB -0.212 29.249 29.762 -0.501 0.000 1.379 379 H HN 0.518 nan 8.280 nan 0.000 0.501 380 Y N -0.274 119.922 120.300 -0.173 0.000 2.274 380 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 380 Y C 2.632 178.516 175.900 -0.028 0.000 1.145 380 Y CA 1.059 59.071 58.100 -0.146 0.000 1.203 380 Y CB -0.993 37.484 38.460 0.028 0.000 0.984 380 Y HN 0.196 nan 8.280 nan 0.000 0.533 381 F N 1.143 121.153 119.950 0.100 0.000 2.102 381 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 381 F C 2.430 178.300 175.800 0.117 0.000 1.105 381 F CA 1.888 59.960 58.000 0.120 0.000 1.239 381 F CB -0.220 38.878 39.000 0.163 0.000 0.991 381 F HN -0.089 nan 8.300 nan 0.000 0.474 382 K N -0.164 120.348 120.400 0.186 0.000 2.103 382 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 382 K C 1.812 178.459 176.600 0.078 0.000 1.048 382 K CA 2.197 58.584 56.287 0.168 0.000 0.930 382 K CB -0.621 31.957 32.500 0.129 0.000 0.716 382 K HN 0.282 nan 8.250 nan 0.000 0.444 383 T N 0.133 114.647 114.554 -0.066 0.000 2.737 383 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 383 T C 1.890 176.555 174.700 -0.059 0.000 1.038 383 T CA 1.218 63.271 62.100 -0.079 0.000 1.144 383 T CB -0.517 68.280 68.868 -0.117 0.000 0.866 383 T HN 0.371 nan 8.240 nan 0.000 0.434 384 A N 1.331 124.104 122.820 -0.080 0.000 1.908 384 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 384 A C 2.037 179.563 177.584 -0.095 0.000 1.181 384 A CA 1.562 53.528 52.037 -0.119 0.000 0.627 384 A CB -1.017 17.867 19.000 -0.193 0.000 0.818 384 A HN 0.475 nan 8.150 nan 0.000 0.445 385 F N 0.866 120.662 119.950 -0.257 0.000 2.146 385 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 385 F C 2.149 177.965 175.800 0.028 0.000 1.096 385 F CA 1.928 59.871 58.000 -0.095 0.000 1.275 385 F CB -0.415 38.531 39.000 -0.091 0.000 1.008 385 F HN 0.476 nan 8.300 nan 0.000 0.480 386 E N 0.429 120.506 120.200 -0.205 0.000 2.070 386 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 386 E C 2.078 178.344 176.600 -0.557 0.000 1.004 386 E CA 1.679 57.716 56.400 -0.604 0.000 0.805 386 E CB -0.089 29.463 29.700 -0.247 0.000 0.744 386 E HN 0.286 nan 8.360 nan 0.000 0.451 387 K N -0.091 120.158 120.400 -0.252 0.000 2.057 387 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 387 K C 2.155 178.714 176.600 -0.068 0.000 1.050 387 K CA 1.264 57.469 56.287 -0.137 0.000 0.935 387 K CB -0.664 31.795 32.500 -0.069 0.000 0.715 387 K HN 0.355 nan 8.250 nan 0.000 0.439 388 Y N 0.536 120.718 120.300 -0.198 0.000 2.200 388 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 388 Y C 2.126 177.974 175.900 -0.087 0.000 1.137 388 Y CA 1.045 59.081 58.100 -0.107 0.000 1.163 388 Y CB -0.522 37.884 38.460 -0.091 0.000 0.988 388 Y HN -0.030 nan 8.280 nan 0.000 0.518 389 F N 0.153 119.702 119.950 -0.669 0.000 2.146 389 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 389 F C 1.933 177.468 175.800 -0.441 0.000 1.096 389 F CA 1.609 59.200 58.000 -0.683 0.000 1.275 389 F CB -0.350 38.196 39.000 -0.756 0.000 1.008 389 F HN 0.032 nan 8.300 nan 0.000 0.480 390 L N -1.509 119.584 121.223 -0.217 0.000 2.275 390 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 390 L C 2.084 178.874 176.870 -0.135 0.000 1.119 390 L CA 1.116 55.879 54.840 -0.127 0.000 0.790 390 L CB -0.697 41.306 42.059 -0.093 0.000 0.919 390 L HN 0.411 nan 8.230 nan 0.000 0.443 391 W N 1.084 122.216 121.300 -0.280 0.000 2.418 391 W HA -0.135 4.525 4.660 -0.000 0.000 0.292 391 W C 2.394 178.736 176.519 -0.296 0.000 1.213 391 W CA 1.070 58.281 57.345 -0.223 0.000 1.283 391 W CB 0.127 29.494 29.460 -0.154 0.000 1.119 391 W HN -0.132 nan 8.180 nan 0.000 0.542 392 K N -0.109 120.064 120.400 -0.379 0.000 2.097 392 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 392 K C 1.765 177.989 176.600 -0.627 0.000 1.049 392 K CA 1.784 57.696 56.287 -0.626 0.000 0.933 392 K CB -0.661 31.400 32.500 -0.731 0.000 0.717 392 K HN 0.102 nan 8.250 nan 0.000 0.442 393 V N 1.376 120.935 119.914 -0.592 0.000 2.407 393 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 393 V C 2.068 178.039 176.094 -0.205 0.000 1.055 393 V CA 1.642 63.696 62.300 -0.410 0.000 1.049 393 V CB -0.437 31.021 31.823 -0.608 0.000 0.662 393 V HN 0.285 nan 8.190 nan 0.000 0.455 394 R N 0.092 120.403 120.500 -0.314 0.000 2.236 394 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 394 R C 1.160 177.310 176.300 -0.250 0.000 1.036 394 R CA 0.994 56.966 56.100 -0.213 0.000 1.001 394 R CB -0.147 30.016 30.300 -0.228 0.000 0.896 394 R HN 0.516 nan 8.270 nan 0.000 0.464 395 N N -0.947 117.370 118.700 -0.638 0.000 2.187 395 N HA 0.111 4.851 4.740 -0.000 0.000 0.212 395 N C 0.198 175.157 175.510 -0.918 0.000 1.152 395 N CA 0.521 53.148 53.050 -0.705 0.000 0.872 395 N CB 1.745 39.453 38.487 -1.298 0.000 1.025 395 N HN 0.227 nan 8.380 nan 0.000 0.514 396 G N 0.892 108.835 108.800 -1.429 0.000 2.176 396 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 396 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 396 G C -0.319 173.818 174.900 -1.271 0.000 1.024 396 G CA -0.117 43.553 45.100 -2.384 0.000 0.755 396 G HN 0.385 nan 8.290 nan 0.000 0.507 397 N N -0.289 117.991 118.700 -0.700 0.000 2.549 397 N HA 0.404 5.144 4.740 -0.000 0.000 0.290 397 N C 0.997 176.360 175.510 -0.245 0.000 1.122 397 N CA -0.834 52.004 53.050 -0.355 0.000 0.885 397 N CB 0.857 39.195 38.487 -0.248 0.000 1.455 397 N HN -0.092 nan 8.380 nan 0.000 0.521 398 I N 0.641 121.121 120.570 -0.151 0.000 3.226 398 I HA 0.177 4.347 4.170 -0.000 0.000 0.277 398 I C 0.859 176.910 176.117 -0.111 0.000 1.243 398 I CA 0.513 61.685 61.300 -0.214 0.000 1.459 398 I CB -0.422 37.461 38.000 -0.195 0.000 1.093 398 I HN 0.508 nan 8.210 nan 0.000 0.453 399 A N 3.395 126.174 122.820 -0.068 0.000 3.218 399 A HA 0.471 4.791 4.320 -0.000 0.000 0.321 399 A C -2.360 175.205 177.584 -0.032 0.000 1.012 399 A CA -1.073 50.943 52.037 -0.036 0.000 0.948 399 A CB -0.476 18.512 19.000 -0.020 0.000 1.050 399 A HN -0.042 nan 8.150 nan 0.000 0.492 400 P HA 0.040 nan 4.420 nan 0.000 0.268 400 P C 1.223 178.517 177.300 -0.009 0.000 1.205 400 P CA 0.496 63.630 63.100 0.057 0.000 0.771 400 P CB 1.232 33.078 31.700 0.244 0.000 0.858 401 S N 3.288 119.033 115.700 0.074 0.000 2.387 401 S HA -0.263 4.207 4.470 -0.000 0.000 0.230 401 S C 1.779 176.404 174.600 0.042 0.000 1.035 401 S CA 1.521 59.752 58.200 0.051 0.000 1.014 401 S CB -1.653 61.596 63.200 0.081 0.000 0.836 401 S HN 0.552 nan 8.310 nan 0.000 0.466 402 F N 2.075 122.056 119.950 0.051 0.000 2.216 402 F HA 0.142 4.669 4.527 -0.000 0.000 0.300 402 F C 2.228 178.061 175.800 0.056 0.000 1.085 402 F CA 1.184 59.210 58.000 0.044 0.000 1.326 402 F CB -0.754 38.267 39.000 0.035 0.000 1.027 402 F HN 0.276 nan 8.300 nan 0.000 0.497 403 E N 0.462 120.071 120.200 -0.985 0.000 2.110 403 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 403 E C 2.206 178.670 176.600 -0.226 0.000 0.988 403 E CA 1.249 57.235 56.400 -0.689 0.000 0.804 403 E CB -0.251 29.156 29.700 -0.489 0.000 0.745 403 E HN 0.717 nan 8.360 nan 0.000 0.458 404 E N 0.422 120.528 120.200 -0.156 0.000 2.072 404 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 404 E C 1.825 178.387 176.600 -0.063 0.000 0.982 404 E CA 0.713 57.061 56.400 -0.086 0.000 0.803 404 E CB 0.175 29.827 29.700 -0.080 0.000 0.755 404 E HN 0.124 nan 8.360 nan 0.000 0.453 405 K N 0.078 120.461 120.400 -0.030 0.000 2.211 405 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 405 K C 2.039 178.672 176.600 0.054 0.000 1.050 405 K CA 0.688 56.980 56.287 0.009 0.000 0.945 405 K CB 0.237 32.767 32.500 0.050 0.000 0.732 405 K HN 0.033 nan 8.250 nan 0.000 0.451 406 V N 1.459 121.422 119.914 0.081 0.000 2.346 406 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 406 V C 2.097 178.300 176.094 0.181 0.000 1.037 406 V CA 1.337 63.743 62.300 0.176 0.000 1.029 406 V CB -0.249 31.667 31.823 0.154 0.000 0.663 406 V HN 0.252 nan 8.190 nan 0.000 0.454 407 L N -0.013 121.248 121.223 0.063 0.000 2.131 407 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 407 L C 2.535 179.421 176.870 0.027 0.000 1.092 407 L CA 1.721 56.584 54.840 0.037 0.000 0.759 407 L CB -0.459 41.602 42.059 0.004 0.000 0.903 407 L HN 0.472 nan 8.230 nan 0.000 0.435 408 E N 1.103 121.297 120.200 -0.011 0.000 2.007 408 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 408 E C 2.330 178.923 176.600 -0.011 0.000 0.999 408 E CA 1.541 57.908 56.400 -0.054 0.000 0.811 408 E CB -0.128 29.493 29.700 -0.132 0.000 0.762 408 E HN 0.393 nan 8.360 nan 0.000 0.450 409 I N -0.035 120.533 120.570 -0.004 0.000 2.185 409 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 409 I C 2.107 178.126 176.117 -0.163 0.000 1.088 409 I CA 1.435 62.689 61.300 -0.078 0.000 1.347 409 I CB -0.217 37.731 38.000 -0.086 0.000 1.041 409 I HN 0.190 nan 8.210 nan 0.000 0.415 410 F N -0.833 119.070 119.950 -0.077 0.000 2.446 410 F HA 0.134 4.661 4.527 -0.000 0.000 0.292 410 F C 1.761 177.474 175.800 -0.145 0.000 1.096 410 F CA 0.756 58.689 58.000 -0.112 0.000 1.438 410 F CB 0.275 39.197 39.000 -0.130 0.000 1.107 410 F HN -0.150 nan 8.300 nan 0.000 0.546 411 L N -0.725 120.509 121.223 0.018 0.000 3.135 411 L HA 0.191 4.531 4.340 -0.000 0.000 0.279 411 L C 0.408 177.285 176.870 0.012 0.000 1.200 411 L CA 0.064 54.823 54.840 -0.135 0.000 1.016 411 L CB 0.105 41.882 42.059 -0.471 0.000 1.391 411 L HN -0.007 nan 8.230 nan 0.000 0.588 412 K N -0.594 119.835 120.400 0.048 0.000 3.274 412 K HA -0.168 4.152 4.320 -0.000 0.000 0.305 412 K C 0.177 176.880 176.600 0.172 0.000 1.225 412 K CA 0.373 56.724 56.287 0.107 0.000 0.904 412 K CB -1.948 30.628 32.500 0.127 0.000 1.227 412 K HN 0.128 nan 8.250 nan 0.000 0.453 413 V N 2.269 122.263 119.914 0.133 0.000 2.572 413 V HA 0.023 4.143 4.120 -0.000 0.000 0.291 413 V C 0.798 176.941 176.094 0.083 0.000 1.039 413 V CA 0.170 62.573 62.300 0.172 0.000 1.055 413 V CB 0.623 32.534 31.823 0.147 0.000 0.969 413 V HN 0.151 nan 8.190 nan 0.000 0.482 414 H N 6.412 125.528 119.070 0.077 0.000 2.511 414 H HA 0.257 4.813 4.556 -0.000 0.000 0.328 414 H C -1.719 173.633 175.328 0.039 0.000 1.044 414 H CA -1.609 54.467 56.048 0.046 0.000 1.212 414 H CB 2.401 32.188 29.762 0.043 0.000 1.428 414 H HN 0.463 nan 8.280 nan 0.000 0.483 415 P HA -0.035 nan 4.420 nan 0.000 0.215 415 P C 0.487 177.809 177.300 0.037 0.000 1.157 415 P CA 1.002 64.128 63.100 0.043 0.000 0.856 415 P CB 0.565 32.259 31.700 -0.010 0.000 0.786 416 I N -3.946 116.637 120.570 0.021 0.000 2.689 416 I HA 0.581 4.751 4.170 -0.000 0.000 0.299 416 I C -0.776 175.414 176.117 0.122 0.000 1.059 416 I CA -1.187 60.133 61.300 0.034 0.000 1.055 416 I CB 2.926 40.875 38.000 -0.085 0.000 1.243 416 I HN -0.288 nan 8.210 nan 0.000 0.425 417 E N 3.394 123.701 120.200 0.179 0.000 2.227 417 E HA 0.427 4.777 4.350 -0.000 0.000 0.268 417 E C -1.354 175.388 176.600 0.237 0.000 0.907 417 E CA -1.167 55.340 56.400 0.179 0.000 0.786 417 E CB 2.710 32.468 29.700 0.097 0.000 1.191 417 E HN 0.518 nan 8.360 nan 0.000 0.411 418 L N 2.682 123.997 121.223 0.154 0.000 2.562 418 L HA 0.034 4.374 4.340 -0.000 0.000 0.271 418 L C -0.752 176.085 176.870 -0.055 0.000 1.167 418 L CA 0.281 55.082 54.840 -0.065 0.000 0.917 418 L CB 0.006 42.032 42.059 -0.055 0.000 1.187 418 L HN 0.572 nan 8.230 nan 0.000 0.482 419 c N 6.377 124.919 118.600 -0.096 0.000 2.273 419 c HA 0.302 4.872 4.570 -0.000 0.000 0.328 419 c C 1.597 175.662 174.090 -0.043 0.000 1.275 419 c CA -0.770 55.541 56.329 -0.029 0.000 1.704 419 c CB 0.021 42.542 42.510 0.019 0.000 2.326 419 c HN 1.047 nan 8.230 nan 0.000 0.517 420 K N 2.596 122.984 120.400 -0.021 0.000 2.103 420 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 420 K C -0.086 176.509 176.600 -0.008 0.000 1.052 420 K CA 1.180 57.456 56.287 -0.018 0.000 0.945 420 K CB 0.153 32.647 32.500 -0.010 0.000 0.722 420 K HN 0.655 nan 8.250 nan 0.000 0.443 421 D N -0.514 119.887 120.400 0.002 0.000 2.478 421 D HA 0.180 4.820 4.640 -0.000 0.000 0.240 421 D C 0.007 176.317 176.300 0.016 0.000 1.364 421 D CA -0.747 53.257 54.000 0.007 0.000 0.987 421 D CB 1.130 41.932 40.800 0.004 0.000 1.328 421 D HN 0.126 nan 8.370 nan 0.000 0.584 422 c N 2.551 121.165 118.600 0.022 0.000 2.419 422 c HA -0.007 4.563 4.570 -0.000 0.000 0.281 422 c C 1.251 175.350 174.090 0.014 0.000 1.336 422 c CA 0.172 56.521 56.329 0.033 0.000 1.770 422 c CB -1.030 41.507 42.510 0.044 0.000 1.929 422 c HN 0.615 nan 8.230 nan 0.000 0.509 423 E N 0.526 120.728 120.200 0.003 0.000 2.292 423 E HA 0.407 4.757 4.350 -0.000 0.000 0.265 423 E C 0.287 176.882 176.600 -0.008 0.000 1.093 423 E CA 0.422 56.816 56.400 -0.009 0.000 0.922 423 E CB -0.157 29.536 29.700 -0.011 0.000 1.001 423 E HN 0.572 nan 8.360 nan 0.000 0.444 424 G N 2.280 111.070 108.800 -0.016 0.000 2.350 424 G HA2 0.335 4.295 3.960 -0.000 0.000 0.305 424 G HA3 0.335 4.295 3.960 -0.000 0.000 0.305 424 G C -1.076 173.805 174.900 -0.031 0.000 1.479 424 G CA -0.514 44.577 45.100 -0.015 0.000 0.949 424 G HN 0.655 nan 8.290 nan 0.000 0.651 425 A N 1.348 124.150 122.820 -0.031 0.000 2.445 425 A HA 0.712 5.032 4.320 -0.000 0.000 0.242 425 A C -1.631 175.915 177.584 -0.063 0.000 1.075 425 A CA -0.671 51.335 52.037 -0.052 0.000 0.777 425 A CB -0.168 18.812 19.000 -0.033 0.000 1.013 425 A HN 0.590 nan 8.150 nan 0.000 0.493 426 P HA 0.213 nan 4.420 nan 0.000 0.268 426 P C 0.923 178.232 177.300 0.015 0.000 1.205 426 P CA 1.456 64.451 63.100 -0.176 0.000 0.771 426 P CB 0.901 32.239 31.700 -0.603 0.000 0.858 427 G N 1.843 110.727 108.800 0.139 0.000 2.258 427 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.233 427 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.233 427 G C 0.338 175.286 174.900 0.080 0.000 1.006 427 G CA 0.307 45.486 45.100 0.133 0.000 0.620 427 G HN 0.874 nan 8.290 nan 0.000 0.511 428 S N 1.288 117.021 115.700 0.055 0.000 2.585 428 S HA 0.653 5.123 4.470 -0.000 0.000 0.273 428 S C 0.427 175.053 174.600 0.044 0.000 1.339 428 S CA -0.473 57.750 58.200 0.038 0.000 1.028 428 S CB 1.235 64.448 63.200 0.021 0.000 0.906 428 S HN 0.469 nan 8.310 nan 0.000 0.528 429 R N 1.248 121.768 120.500 0.033 0.000 2.248 429 R HA 0.275 4.615 4.340 -0.000 0.000 0.328 429 R C 0.473 176.790 176.300 0.030 0.000 1.067 429 R CA -0.430 55.690 56.100 0.033 0.000 0.924 429 R CB -0.267 30.047 30.300 0.024 0.000 1.013 429 R HN 0.777 nan 8.270 nan 0.000 0.454 430 c N 0.000 118.622 118.600 0.036 0.000 2.653 430 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 430 c CA 0.000 56.348 56.329 0.031 0.000 1.963 430 c CB 0.000 42.536 42.510 0.043 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568