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 3hyw_1_A 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 RLSAIXIADF 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 0.000 177.644 177.584 0.099 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.032 19.000 0.053 0.000 0.831 3 K N 1.039 121.522 120.400 0.138 0.000 2.149 3 K HA 0.316 4.636 4.320 0.000 0.000 0.245 3 K C -0.348 176.414 176.600 0.269 0.000 1.024 3 K CA -0.080 56.335 56.287 0.213 0.000 0.899 3 K CB 0.381 33.054 32.500 0.289 0.000 1.038 3 K HN 0.843 nan 8.250 nan 0.000 0.496 4 H N 0.099 119.280 119.070 0.184 0.000 2.727 4 H HA 0.335 4.891 4.556 0.000 0.000 0.330 4 H C -1.280 174.193 175.328 0.241 0.000 0.986 4 H CA -0.745 55.405 56.048 0.170 0.000 1.251 4 H CB 1.112 30.954 29.762 0.134 0.000 1.493 4 H HN 0.067 nan 8.280 nan 0.000 0.515 5 V N 6.358 126.354 119.914 0.136 0.000 2.398 5 V HA 0.179 4.299 4.120 0.000 0.000 0.286 5 V C -0.024 175.974 176.094 -0.159 0.000 1.026 5 V CA -0.724 61.594 62.300 0.030 0.000 0.868 5 V CB 1.505 33.369 31.823 0.068 0.000 0.982 5 V HN 0.474 nan 8.190 nan 0.000 0.443 6 V N 5.802 125.594 119.914 -0.204 0.000 2.427 6 V HA 0.429 4.549 4.120 0.000 0.000 0.286 6 V C -0.106 175.930 176.094 -0.097 0.000 1.034 6 V CA -0.452 61.749 62.300 -0.164 0.000 0.893 6 V CB 1.850 33.573 31.823 -0.167 0.000 0.982 6 V HN 0.618 nan 8.190 nan 0.000 0.452 7 V N 6.566 126.464 119.914 -0.027 0.000 2.384 7 V HA 0.471 4.591 4.120 0.000 0.000 0.287 7 V C -0.098 176.001 176.094 0.007 0.000 1.020 7 V CA -0.427 61.870 62.300 -0.006 0.000 0.850 7 V CB 1.663 33.501 31.823 0.024 0.000 0.987 7 V HN 0.664 nan 8.190 nan 0.000 0.436 8 I N 4.688 125.253 120.570 -0.009 0.000 2.297 8 I HA 0.719 4.889 4.170 0.000 0.000 0.291 8 I C 0.720 176.849 176.117 0.019 0.000 1.033 8 I CA 0.018 61.319 61.300 0.001 0.000 1.253 8 I CB 1.098 39.087 38.000 -0.019 0.000 1.396 8 I HN 0.865 nan 8.210 nan 0.000 0.476 9 G N 3.569 112.394 108.800 0.043 0.000 3.239 9 G HA2 0.071 4.031 3.960 0.000 0.000 0.666 9 G HA3 0.071 4.031 3.960 0.000 0.000 0.666 9 G C -0.134 174.816 174.900 0.084 0.000 1.313 9 G CA -0.582 44.547 45.100 0.049 0.000 1.001 9 G HN 0.916 nan 8.290 nan 0.000 0.573 10 G N 0.500 109.366 108.800 0.111 0.000 4.084 10 G HA2 0.675 4.635 3.960 0.000 0.000 0.293 10 G HA3 0.675 4.635 3.960 0.000 0.000 0.293 10 G C 0.750 175.754 174.900 0.174 0.000 1.303 10 G CA 0.862 46.048 45.100 0.144 0.000 1.289 10 G HN 1.257 nan 8.290 nan 0.000 0.609 11 G N -0.714 108.180 108.800 0.157 0.000 3.119 11 G HA2 0.376 4.336 3.960 0.000 0.000 0.206 11 G HA3 0.376 4.336 3.960 0.000 0.000 0.206 11 G C 1.055 176.160 174.900 0.342 0.000 1.313 11 G CA 0.047 45.279 45.100 0.221 0.000 1.010 11 G HN 0.017 nan 8.290 nan 0.000 0.578 12 V N 1.003 121.112 119.914 0.325 0.000 2.255 12 V HA -0.109 4.011 4.120 0.000 0.000 0.247 12 V C 3.079 179.255 176.094 0.137 0.000 1.051 12 V CA 2.754 65.242 62.300 0.314 0.000 1.018 12 V CB -1.127 30.773 31.823 0.130 0.000 0.641 12 V HN 0.787 nan 8.190 nan 0.000 0.445 13 G N -0.420 108.420 108.800 0.066 0.000 2.402 13 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 13 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 13 G C 1.609 176.509 174.900 0.000 0.000 1.162 13 G CA 0.912 46.025 45.100 0.022 0.000 0.777 13 G HN 0.598 nan 8.290 nan 0.000 0.539 14 G N 1.118 109.926 108.800 0.013 0.000 2.404 14 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 14 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 14 G C 1.688 176.549 174.900 -0.064 0.000 1.174 14 G CA 0.852 45.951 45.100 -0.001 0.000 0.780 14 G HN 0.287 nan 8.290 nan 0.000 0.537 15 I N 1.951 122.446 120.570 -0.124 0.000 2.163 15 I HA -0.169 4.001 4.170 0.000 0.000 0.243 15 I C 3.295 179.110 176.117 -0.503 0.000 1.085 15 I CA 1.387 62.437 61.300 -0.417 0.000 1.347 15 I CB -1.316 36.340 38.000 -0.573 0.000 1.044 15 I HN 0.267 nan 8.210 nan 0.000 0.408 16 A N 0.647 123.302 122.820 -0.274 0.000 1.902 16 A HA -0.199 4.121 4.320 0.000 0.000 0.217 16 A C 2.430 179.941 177.584 -0.121 0.000 1.181 16 A CA 2.524 54.450 52.037 -0.185 0.000 0.623 16 A CB -1.081 17.891 19.000 -0.047 0.000 0.818 16 A HN 0.452 nan 8.150 nan 0.000 0.443 17 T N 0.378 114.876 114.554 -0.093 0.000 2.737 17 T HA 0.018 4.368 4.350 0.000 0.000 0.265 17 T C 2.262 176.927 174.700 -0.058 0.000 1.038 17 T CA 1.583 63.636 62.100 -0.077 0.000 1.144 17 T CB -0.570 68.261 68.868 -0.062 0.000 0.866 17 T HN 0.599 nan 8.240 nan 0.000 0.434 18 A N 0.950 123.751 122.820 -0.031 0.000 1.883 18 A HA -0.128 4.192 4.320 0.000 0.000 0.217 18 A C 2.145 179.808 177.584 0.133 0.000 1.186 18 A CA 1.511 53.578 52.037 0.050 0.000 0.624 18 A CB -1.064 17.992 19.000 0.094 0.000 0.822 18 A HN 0.492 nan 8.150 nan 0.000 0.444 19 Y N 0.570 120.783 120.300 -0.145 0.000 2.200 19 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 19 Y C 2.493 178.276 175.900 -0.195 0.000 1.137 19 Y CA 0.782 58.753 58.100 -0.215 0.000 1.163 19 Y CB -0.864 37.411 38.460 -0.308 0.000 0.988 19 Y HN 0.329 nan 8.280 nan 0.000 0.518 20 N N 0.229 118.921 118.700 -0.013 0.000 2.084 20 N HA -0.151 4.589 4.740 0.000 0.000 0.190 20 N C 2.059 177.485 175.510 -0.140 0.000 1.030 20 N CA 1.086 54.076 53.050 -0.099 0.000 0.849 20 N CB -0.660 37.754 38.487 -0.122 0.000 1.012 20 N HN 0.313 nan 8.380 nan 0.000 0.423 21 L N 0.646 121.798 121.223 -0.118 0.000 2.046 21 L HA -0.156 4.185 4.340 0.000 0.000 0.208 21 L C 2.567 179.382 176.870 -0.090 0.000 1.077 21 L CA 1.038 55.804 54.840 -0.124 0.000 0.747 21 L CB -0.261 41.740 42.059 -0.097 0.000 0.896 21 L HN 0.095 nan 8.230 nan 0.000 0.432 22 R N 0.786 121.250 120.500 -0.059 0.000 2.081 22 R HA -0.152 4.188 4.340 0.000 0.000 0.235 22 R C 1.757 178.005 176.300 -0.087 0.000 1.131 22 R CA 1.979 58.044 56.100 -0.058 0.000 0.960 22 R CB -0.620 29.645 30.300 -0.059 0.000 0.856 22 R HN 0.401 nan 8.270 nan 0.000 0.436 23 N N -0.737 117.895 118.700 -0.115 0.000 2.270 23 N HA -0.058 4.682 4.740 0.000 0.000 0.181 23 N C 1.002 176.453 175.510 -0.098 0.000 1.016 23 N CA 0.748 53.730 53.050 -0.114 0.000 0.870 23 N CB -0.002 38.408 38.487 -0.128 0.000 0.979 23 N HN 0.057 nan 8.380 nan 0.000 0.431 24 L N -0.060 121.090 121.223 -0.123 0.000 2.109 24 L HA 0.154 4.494 4.340 0.000 0.000 0.207 24 L C 0.570 177.388 176.870 -0.086 0.000 1.086 24 L CA 1.392 56.153 54.840 -0.131 0.000 0.760 24 L CB -0.143 41.782 42.059 -0.222 0.000 0.910 24 L HN 0.219 nan 8.230 nan 0.000 0.437 25 M N -0.997 118.557 119.600 -0.075 0.000 1.988 25 M HA 0.240 4.720 4.480 0.000 0.000 0.243 25 M C -1.907 174.375 176.300 -0.029 0.000 0.897 25 M CA -1.483 53.790 55.300 -0.046 0.000 0.935 25 M CB 1.693 34.264 32.600 -0.049 0.000 1.956 25 M HN -0.170 nan 8.290 nan 0.000 0.389 26 P HA -0.175 nan 4.420 nan 0.000 0.217 26 P C 0.618 177.918 177.300 0.000 0.000 1.148 26 P CA 1.383 64.475 63.100 -0.014 0.000 0.828 26 P CB 0.034 31.726 31.700 -0.013 0.000 0.783 27 D N -1.544 118.859 120.400 0.005 0.000 2.354 27 D HA -0.042 4.598 4.640 0.000 0.000 0.209 27 D C 0.781 177.098 176.300 0.028 0.000 1.015 27 D CA -0.001 54.008 54.000 0.015 0.000 0.867 27 D CB -0.795 40.014 40.800 0.015 0.000 0.933 27 D HN 0.151 nan 8.370 nan 0.000 0.520 28 L N 1.306 122.546 121.223 0.029 0.000 2.540 28 L HA 0.002 4.342 4.340 0.000 0.000 0.276 28 L C 0.643 177.558 176.870 0.075 0.000 1.212 28 L CA 0.143 55.014 54.840 0.052 0.000 0.893 28 L CB 0.546 42.623 42.059 0.029 0.000 1.138 28 L HN -0.039 nan 8.230 nan 0.000 0.491 29 K N 5.624 126.091 120.400 0.112 0.000 2.297 29 K HA 0.441 4.761 4.320 0.000 0.000 0.286 29 K C -0.985 175.777 176.600 0.270 0.000 1.053 29 K CA -0.316 56.052 56.287 0.134 0.000 0.940 29 K CB 0.583 33.108 32.500 0.041 0.000 1.019 29 K HN 0.504 nan 8.250 nan 0.000 0.475 30 I N 3.247 123.952 120.570 0.226 0.000 2.499 30 I HA 0.178 4.348 4.170 0.000 0.000 0.288 30 I C -0.793 175.467 176.117 0.238 0.000 1.048 30 I CA -0.683 60.750 61.300 0.223 0.000 1.062 30 I CB 2.441 40.522 38.000 0.135 0.000 1.238 30 I HN 0.521 nan 8.210 nan 0.000 0.426 31 T N 6.811 121.519 114.554 0.257 0.000 2.792 31 T HA 0.534 4.884 4.350 0.000 0.000 0.280 31 T C -0.655 174.137 174.700 0.153 0.000 0.990 31 T CA -0.398 61.843 62.100 0.234 0.000 0.960 31 T CB 1.627 70.694 68.868 0.333 0.000 0.939 31 T HN 0.327 nan 8.240 nan 0.000 0.439 32 L N 4.756 126.091 121.223 0.187 0.000 2.296 32 L HA 0.663 5.003 4.340 0.000 0.000 0.286 32 L C -1.157 175.810 176.870 0.161 0.000 1.023 32 L CA -0.768 54.188 54.840 0.193 0.000 0.812 32 L CB 0.593 42.814 42.059 0.270 0.000 1.223 32 L HN 0.634 nan 8.230 nan 0.000 0.421 33 I N 4.247 124.862 120.570 0.074 0.000 2.362 33 I HA 0.442 4.612 4.170 0.000 0.000 0.289 33 I C -0.239 175.889 176.117 0.019 0.000 0.994 33 I CA -0.180 61.104 61.300 -0.026 0.000 1.158 33 I CB 1.768 39.750 38.000 -0.030 0.000 1.315 33 I HN 0.516 nan 8.210 nan 0.000 0.451 34 S N 3.223 118.910 115.700 -0.022 0.000 2.540 34 S HA 0.238 4.708 4.470 0.000 0.000 0.275 34 S C 0.236 174.836 174.600 -0.001 0.000 1.123 34 S CA -0.734 57.505 58.200 0.066 0.000 0.907 34 S CB 1.357 64.711 63.200 0.258 0.000 1.081 34 S HN 0.751 nan 8.310 nan 0.000 0.476 35 D N 2.794 123.194 120.400 -0.000 0.000 2.277 35 D HA -0.004 4.636 4.640 0.000 0.000 0.208 35 D C 0.419 176.723 176.300 0.007 0.000 0.962 35 D CA 0.544 54.537 54.000 -0.010 0.000 0.865 35 D CB 0.045 40.837 40.800 -0.013 0.000 0.939 35 D HN 0.320 nan 8.370 nan 0.000 0.510 36 R N 0.887 121.381 120.500 -0.010 0.000 2.368 36 R HA 0.279 4.619 4.340 0.000 0.000 0.302 36 R C -1.720 174.623 176.300 0.072 0.000 1.002 36 R CA -1.595 54.452 56.100 -0.089 0.000 0.929 36 R CB 1.489 31.528 30.300 -0.434 0.000 1.073 36 R HN 0.002 nan 8.270 nan 0.000 0.464 37 P HA -0.056 nan 4.420 nan 0.000 0.245 37 P C -1.065 176.416 177.300 0.301 0.000 1.212 37 P CA 0.789 64.099 63.100 0.351 0.000 0.774 37 P CB 0.107 32.010 31.700 0.339 0.000 0.999 38 Y N -2.699 117.724 120.300 0.204 0.000 2.553 38 Y HA 0.638 5.188 4.550 0.000 0.000 0.347 38 Y C -0.909 175.099 175.900 0.179 0.000 1.019 38 Y CA -2.586 55.612 58.100 0.164 0.000 1.032 38 Y CB 0.459 39.050 38.460 0.217 0.000 1.284 38 Y HN -0.272 nan 8.280 nan 0.000 0.466 39 F N 2.575 122.621 119.950 0.160 0.000 2.438 39 F HA 0.715 5.242 4.527 0.000 0.000 0.356 39 F C 0.303 176.327 175.800 0.374 0.000 1.099 39 F CA -0.389 57.699 58.000 0.146 0.000 1.185 39 F CB 0.730 39.776 39.000 0.077 0.000 1.115 39 F HN 0.837 nan 8.300 nan 0.000 0.526 40 G N 6.004 114.558 108.800 -0.409 0.000 2.335 40 G HA2 0.300 4.260 3.960 0.000 0.000 0.316 40 G HA3 0.300 4.260 3.960 0.000 0.000 0.316 40 G C -1.505 172.951 174.900 -0.740 0.000 1.129 40 G CA -0.610 44.453 45.100 -0.062 0.000 0.899 40 G HN 0.692 nan 8.290 nan 0.000 0.448 41 F N 3.954 123.625 119.950 -0.465 0.000 2.541 41 F HA 0.216 4.743 4.527 0.000 0.000 0.347 41 F C 1.824 177.214 175.800 -0.684 0.000 1.242 41 F CA -0.405 57.366 58.000 -0.381 0.000 1.123 41 F CB 0.100 39.115 39.000 0.025 0.000 1.354 41 F HN 0.468 nan 8.300 nan 0.000 0.621 42 T N 5.106 118.860 114.554 -1.333 0.000 2.665 42 T HA -0.162 4.188 4.350 0.000 0.000 0.268 42 T C -0.682 173.363 174.700 -1.093 0.000 1.035 42 T CA 1.655 62.734 62.100 -1.703 0.000 1.151 42 T CB -0.994 67.312 68.868 -0.936 0.000 0.862 42 T HN 0.383 nan 8.240 nan 0.000 0.438 43 P HA 0.106 nan 4.420 nan 0.000 0.226 43 P C 0.825 178.079 177.300 -0.077 0.000 1.146 43 P CA 0.779 63.572 63.100 -0.512 0.000 0.773 43 P CB -0.163 31.166 31.700 -0.619 0.000 0.772 44 A N -2.442 120.365 122.820 -0.023 0.000 2.348 44 A HA 0.117 4.437 4.320 0.000 0.000 0.224 44 A C 1.309 179.226 177.584 0.555 0.000 1.227 44 A CA -0.084 52.152 52.037 0.332 0.000 0.885 44 A CB -1.003 18.222 19.000 0.376 0.000 0.933 44 A HN -0.029 nan 8.150 nan 0.000 0.506 45 F N 0.945 121.026 119.950 0.218 0.000 2.171 45 F HA 0.003 4.530 4.527 0.000 0.000 0.300 45 F C -0.494 175.435 175.800 0.214 0.000 1.090 45 F CA 0.768 58.883 58.000 0.192 0.000 1.293 45 F CB -1.991 37.081 39.000 0.119 0.000 1.013 45 F HN 0.193 nan 8.300 nan 0.000 0.486 46 P HA -0.135 nan 4.420 nan 0.000 0.216 46 P C 1.113 178.499 177.300 0.143 0.000 1.150 46 P CA 1.783 65.045 63.100 0.270 0.000 0.837 46 P CB -0.192 31.612 31.700 0.173 0.000 0.786 47 H N -1.483 117.718 119.070 0.220 0.000 2.389 47 H HA -0.037 4.519 4.556 0.000 0.000 0.299 47 H C 1.818 177.256 175.328 0.182 0.000 1.081 47 H CA 0.747 56.916 56.048 0.203 0.000 1.345 47 H CB -1.187 28.793 29.762 0.363 0.000 1.393 47 H HN 0.003 nan 8.280 nan 0.000 0.520 48 L N 0.765 122.211 121.223 0.371 0.000 2.046 48 L HA -0.104 4.236 4.340 0.000 0.000 0.208 48 L C 2.339 179.314 176.870 0.175 0.000 1.077 48 L CA 1.732 56.733 54.840 0.268 0.000 0.747 48 L CB -0.859 41.356 42.059 0.260 0.000 0.896 48 L HN 0.275 nan 8.230 nan 0.000 0.432 49 A N -1.212 121.713 122.820 0.175 0.000 1.972 49 A HA -0.174 4.146 4.320 0.000 0.000 0.219 49 A C 2.087 179.745 177.584 0.123 0.000 1.169 49 A CA 1.827 53.970 52.037 0.177 0.000 0.635 49 A CB -0.486 18.666 19.000 0.253 0.000 0.810 49 A HN 0.469 nan 8.150 nan 0.000 0.446 50 M N -1.575 117.977 119.600 -0.079 0.000 2.595 50 M HA 0.120 4.600 4.480 0.000 0.000 0.248 50 M C 1.515 177.673 176.300 -0.236 0.000 1.119 50 M CA 0.893 55.933 55.300 -0.433 0.000 1.079 50 M CB -0.947 30.811 32.600 -1.402 0.000 1.472 50 M HN 0.785 nan 8.290 nan 0.000 0.501 51 G N -0.871 107.945 108.800 0.026 0.000 2.136 51 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 51 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 51 G C 0.207 175.345 174.900 0.395 0.000 0.989 51 G CA 0.138 45.357 45.100 0.198 0.000 0.682 51 G HN 0.511 nan 8.290 nan 0.000 0.522 52 W N 0.262 121.677 121.300 0.192 0.000 3.290 52 W HA 0.475 5.135 4.660 0.000 0.000 0.287 52 W C 1.038 177.670 176.519 0.189 0.000 1.288 52 W CA -0.378 57.082 57.345 0.192 0.000 1.725 52 W CB 0.008 29.607 29.460 0.233 0.000 1.103 52 W HN 0.111 nan 8.180 nan 0.000 0.670 53 R N 0.186 120.915 120.500 0.382 0.000 2.771 53 R HA 0.396 4.736 4.340 0.000 0.000 0.274 53 R C -0.333 176.100 176.300 0.220 0.000 0.987 53 R CA -1.025 55.240 56.100 0.274 0.000 0.908 53 R CB 1.802 32.271 30.300 0.281 0.000 1.213 53 R HN -0.120 nan 8.270 nan 0.000 0.468 54 K N 0.986 121.490 120.400 0.173 0.000 2.130 54 K HA 0.232 4.552 4.320 0.000 0.000 0.268 54 K C 0.924 177.623 176.600 0.166 0.000 0.983 54 K CA -0.368 56.015 56.287 0.160 0.000 0.893 54 K CB 1.087 33.661 32.500 0.123 0.000 1.066 54 K HN 0.412 nan 8.250 nan 0.000 0.450 55 F N 2.691 122.661 119.950 0.032 0.000 2.120 55 F HA -0.220 4.307 4.527 0.000 0.000 0.300 55 F C 1.459 177.254 175.800 -0.008 0.000 1.095 55 F CA 1.770 59.763 58.000 -0.012 0.000 1.249 55 F CB 0.250 39.193 39.000 -0.095 0.000 0.995 55 F HN 0.664 nan 8.300 nan 0.000 0.480 56 E N -0.403 119.776 120.200 -0.035 0.000 2.409 56 E HA -0.172 4.178 4.350 0.000 0.000 0.198 56 E C 1.191 177.725 176.600 -0.110 0.000 1.024 56 E CA 0.861 57.186 56.400 -0.125 0.000 0.861 56 E CB -0.177 29.543 29.700 0.034 0.000 0.788 56 E HN 0.504 nan 8.360 nan 0.000 0.521 57 D N 0.400 120.767 120.400 -0.054 0.000 2.348 57 D HA -0.004 4.636 4.640 0.000 0.000 0.211 57 D C 1.376 177.662 176.300 -0.023 0.000 0.998 57 D CA 0.584 54.574 54.000 -0.017 0.000 0.873 57 D CB 0.349 41.168 40.800 0.032 0.000 0.925 57 D HN 0.358 nan 8.370 nan 0.000 0.524 58 I N -2.238 118.299 120.570 -0.055 0.000 3.658 58 I HA 0.288 4.458 4.170 0.000 0.000 0.328 58 I C -0.359 175.753 176.117 -0.009 0.000 1.567 58 I CA -0.497 60.826 61.300 0.039 0.000 1.078 58 I CB 0.490 38.607 38.000 0.195 0.000 1.267 58 I HN -0.260 nan 8.210 nan 0.000 0.495 59 S N -0.116 115.480 115.700 -0.174 0.000 2.588 59 S HA 0.845 5.315 4.470 0.000 0.000 0.275 59 S C -0.798 173.804 174.600 0.003 0.000 1.130 59 S CA -0.702 57.397 58.200 -0.167 0.000 0.855 59 S CB 2.499 65.174 63.200 -0.874 0.000 1.116 59 S HN 0.021 nan 8.310 nan 0.000 0.472 60 V N 1.887 121.914 119.914 0.188 0.000 2.488 60 V HA 0.464 4.584 4.120 0.000 0.000 0.293 60 V C -2.815 173.380 176.094 0.169 0.000 1.027 60 V CA -1.884 60.508 62.300 0.153 0.000 0.862 60 V CB 1.468 33.386 31.823 0.158 0.000 1.008 60 V HN 0.778 nan 8.190 nan 0.000 0.428 61 P HA 0.229 nan 4.420 nan 0.000 0.267 61 P C 0.668 177.959 177.300 -0.014 0.000 1.209 61 P CA 0.191 63.353 63.100 0.103 0.000 0.763 61 P CB 0.777 32.530 31.700 0.089 0.000 0.816 62 L N 2.721 123.856 121.223 -0.148 0.000 2.249 62 L HA -0.003 4.337 4.340 0.000 0.000 0.207 62 L C 2.325 178.921 176.870 -0.458 0.000 1.090 62 L CA 1.040 55.611 54.840 -0.449 0.000 0.802 62 L CB -0.728 40.728 42.059 -1.005 0.000 0.947 62 L HN 0.358 nan 8.230 nan 0.000 0.453 63 A N 1.328 124.011 122.820 -0.229 0.000 1.883 63 A HA -0.115 4.205 4.320 0.000 0.000 0.217 63 A C -0.078 177.516 177.584 0.017 0.000 1.186 63 A CA 1.763 53.849 52.037 0.081 0.000 0.624 63 A CB -1.740 17.412 19.000 0.254 0.000 0.822 63 A HN 0.321 nan 8.150 nan 0.000 0.444 64 P HA 0.047 nan 4.420 nan 0.000 0.240 64 P C 1.262 178.492 177.300 -0.116 0.000 1.190 64 P CA 0.437 63.508 63.100 -0.048 0.000 0.781 64 P CB 0.141 31.822 31.700 -0.032 0.000 0.931 65 L N -0.513 120.628 121.223 -0.137 0.000 2.189 65 L HA 0.118 4.458 4.340 0.000 0.000 0.199 65 L C 2.364 179.062 176.870 -0.286 0.000 1.074 65 L CA 1.284 56.002 54.840 -0.203 0.000 0.783 65 L CB -1.167 40.835 42.059 -0.095 0.000 0.955 65 L HN -0.261 nan 8.230 nan 0.000 0.460 66 L N 0.119 121.265 121.223 -0.129 0.000 2.083 66 L HA -0.118 4.222 4.340 0.000 0.000 0.209 66 L C -0.342 176.487 176.870 -0.069 0.000 1.083 66 L CA 1.024 55.859 54.840 -0.007 0.000 0.752 66 L CB -2.017 40.085 42.059 0.071 0.000 0.899 66 L HN 0.260 nan 8.230 nan 0.000 0.433 67 P HA -0.184 nan 4.420 nan 0.000 0.218 67 P C 1.232 178.413 177.300 -0.199 0.000 1.148 67 P CA 1.313 64.358 63.100 -0.091 0.000 0.822 67 P CB -0.031 31.631 31.700 -0.064 0.000 0.784 68 K N -1.602 118.552 120.400 -0.411 0.000 2.280 68 K HA -0.075 4.245 4.320 0.000 0.000 0.202 68 K C 0.534 176.785 176.600 -0.581 0.000 1.047 68 K CA 1.049 56.987 56.287 -0.583 0.000 0.942 68 K CB -0.355 31.623 32.500 -0.869 0.000 0.739 68 K HN 0.227 nan 8.250 nan 0.000 0.457 69 F N 0.640 120.506 119.950 -0.139 0.000 2.708 69 F HA 0.216 4.743 4.527 0.000 0.000 0.300 69 F C -0.326 175.412 175.800 -0.105 0.000 1.118 69 F CA -1.078 56.815 58.000 -0.179 0.000 1.307 69 F CB -0.952 37.852 39.000 -0.326 0.000 0.986 69 F HN 0.001 nan 8.300 nan 0.000 0.522 70 N N 0.952 119.668 118.700 0.028 0.000 2.727 70 N HA -0.230 4.510 4.740 0.000 0.000 0.249 70 N C -0.676 174.876 175.510 0.070 0.000 1.048 70 N CA 0.208 53.277 53.050 0.032 0.000 0.714 70 N CB -1.223 37.279 38.487 0.025 0.000 0.959 70 N HN 0.293 nan 8.380 nan 0.000 0.544 71 I N 0.570 121.198 120.570 0.096 0.000 2.378 71 I HA 0.138 4.308 4.170 0.000 0.000 0.291 71 I C 0.505 176.710 176.117 0.147 0.000 0.992 71 I CA -0.581 60.803 61.300 0.141 0.000 1.154 71 I CB 1.557 39.675 38.000 0.197 0.000 1.315 71 I HN 0.111 nan 8.210 nan 0.000 0.448 72 E N 6.730 127.023 120.200 0.154 0.000 2.290 72 E HA 0.169 4.519 4.350 0.000 0.000 0.277 72 E C -1.530 175.214 176.600 0.240 0.000 1.035 72 E CA -0.342 56.154 56.400 0.159 0.000 0.873 72 E CB 0.915 30.686 29.700 0.120 0.000 1.029 72 E HN 0.471 nan 8.360 nan 0.000 0.419 73 F N 5.933 125.920 119.950 0.060 0.000 2.411 73 F HA 0.429 4.956 4.527 0.000 0.000 0.352 73 F C -0.731 175.100 175.800 0.052 0.000 1.123 73 F CA -0.860 57.177 58.000 0.061 0.000 1.044 73 F CB 0.714 39.750 39.000 0.060 0.000 1.135 73 F HN 0.378 nan 8.300 nan 0.000 0.461 74 I N 5.807 126.074 120.570 -0.504 0.000 2.359 74 I HA 0.151 4.321 4.170 0.000 0.000 0.284 74 I C -0.364 175.239 176.117 -0.856 0.000 1.018 74 I CA -0.681 60.322 61.300 -0.495 0.000 1.173 74 I CB 1.143 39.021 38.000 -0.204 0.000 1.326 74 I HN 0.525 nan 8.210 nan 0.000 0.462 75 N N 6.906 125.114 118.700 -0.819 0.000 3.050 75 N HA 0.162 4.902 4.740 0.000 0.000 0.289 75 N C -0.739 174.627 175.510 -0.240 0.000 1.209 75 N CA 0.330 53.033 53.050 -0.578 0.000 1.154 75 N CB 0.107 38.451 38.487 -0.239 0.000 1.444 75 N HN 0.565 nan 8.380 nan 0.000 0.529 76 E N 0.149 120.222 120.200 -0.212 0.000 2.383 76 E HA 0.168 4.518 4.350 0.000 0.000 0.275 76 E C -1.025 175.529 176.600 -0.077 0.000 0.918 76 E CA -0.914 55.421 56.400 -0.107 0.000 0.764 76 E CB 2.109 31.754 29.700 -0.092 0.000 1.252 76 E HN 0.179 nan 8.360 nan 0.000 0.449 77 K N 1.218 121.592 120.400 -0.044 0.000 2.379 77 K HA 0.307 4.627 4.320 0.000 0.000 0.284 77 K C -0.623 175.962 176.600 -0.026 0.000 1.044 77 K CA -0.113 56.157 56.287 -0.028 0.000 0.974 77 K CB 0.648 33.138 32.500 -0.017 0.000 0.962 77 K HN 0.536 nan 8.250 nan 0.000 0.474 78 A N 4.072 126.879 122.820 -0.021 0.000 2.454 78 A HA 0.034 4.354 4.320 0.000 0.000 0.260 78 A C 0.792 178.371 177.584 -0.008 0.000 1.106 78 A CA -0.111 51.918 52.037 -0.013 0.000 0.780 78 A CB 0.433 19.426 19.000 -0.012 0.000 1.044 78 A HN 1.062 nan 8.150 nan 0.000 0.498 79 E N 1.833 122.030 120.200 -0.004 0.000 2.132 79 E HA 0.060 4.410 4.350 0.000 0.000 0.193 79 E C 0.571 177.171 176.600 -0.000 0.000 0.951 79 E CA 0.992 57.390 56.400 -0.002 0.000 0.843 79 E CB 0.224 29.923 29.700 -0.002 0.000 0.807 79 E HN 0.807 nan 8.360 nan 0.000 0.467 80 S N -0.668 115.034 115.700 0.003 0.000 2.607 80 S HA 0.589 5.059 4.470 0.000 0.000 0.273 80 S C -0.780 173.827 174.600 0.011 0.000 1.148 80 S CA -0.991 57.211 58.200 0.003 0.000 0.833 80 S CB 1.560 64.761 63.200 0.001 0.000 1.130 80 S HN 0.143 nan 8.310 nan 0.000 0.470 81 I N 1.534 122.108 120.570 0.007 0.000 2.466 81 I HA 0.392 4.562 4.170 0.000 0.000 0.289 81 I C -1.350 174.763 176.117 -0.007 0.000 1.026 81 I CA -0.398 60.914 61.300 0.021 0.000 1.078 81 I CB 2.002 40.005 38.000 0.005 0.000 1.249 81 I HN 0.677 nan 8.210 nan 0.000 0.429 82 D N 8.896 129.293 120.400 -0.004 0.000 2.454 82 D HA 0.280 4.920 4.640 0.000 0.000 0.225 82 D C -1.792 174.437 176.300 -0.117 0.000 1.081 82 D CA -2.268 51.696 54.000 -0.061 0.000 0.864 82 D CB 1.770 42.539 40.800 -0.052 0.000 1.040 82 D HN 0.190 nan 8.370 nan 0.000 0.517 83 P HA -0.006 nan 4.420 nan 0.000 0.229 83 P C 0.529 177.570 177.300 -0.432 0.000 1.160 83 P CA 0.481 63.292 63.100 -0.482 0.000 0.777 83 P CB 0.791 31.790 31.700 -1.168 0.000 0.814 84 D N 0.399 120.662 120.400 -0.228 0.000 2.194 84 D HA -0.001 4.639 4.640 0.000 0.000 0.204 84 D C 1.810 178.069 176.300 -0.069 0.000 0.964 84 D CA 1.065 55.047 54.000 -0.030 0.000 0.846 84 D CB -0.153 40.666 40.800 0.032 0.000 0.962 84 D HN 0.162 nan 8.370 nan 0.000 0.490 85 A N 0.541 123.291 122.820 -0.117 0.000 2.275 85 A HA 0.005 4.325 4.320 0.000 0.000 0.212 85 A C 0.392 177.827 177.584 -0.248 0.000 1.201 85 A CA -0.101 51.856 52.037 -0.133 0.000 0.843 85 A CB -0.078 18.863 19.000 -0.098 0.000 0.873 85 A HN 0.071 nan 8.150 nan 0.000 0.492 86 N N 0.975 119.452 118.700 -0.371 0.000 2.714 86 N HA -0.129 4.611 4.740 0.000 0.000 0.253 86 N C -0.115 174.794 175.510 -1.001 0.000 1.024 86 N CA 1.532 54.037 53.050 -0.909 0.000 0.726 86 N CB -1.817 36.176 38.487 -0.823 0.000 0.908 86 N HN 0.817 nan 8.380 nan 0.000 0.542 87 T N -3.909 110.413 114.554 -0.386 0.000 2.906 87 T HA 0.744 5.094 4.350 0.000 0.000 0.295 87 T C -0.109 174.693 174.700 0.170 0.000 1.061 87 T CA -0.779 61.274 62.100 -0.080 0.000 1.000 87 T CB 2.882 71.713 68.868 -0.062 0.000 1.103 87 T HN -0.094 nan 8.240 nan 0.000 0.486 88 V N 1.754 121.775 119.914 0.177 0.000 2.604 88 V HA 0.662 4.782 4.120 0.000 0.000 0.305 88 V C -0.089 176.042 176.094 0.061 0.000 1.043 88 V CA -0.754 61.617 62.300 0.118 0.000 0.888 88 V CB 2.076 33.962 31.823 0.105 0.000 0.995 88 V HN 1.172 nan 8.190 nan 0.000 0.429 89 T N 2.476 117.051 114.554 0.034 0.000 2.807 89 T HA 0.547 4.897 4.350 0.000 0.000 0.279 89 T C 0.212 174.917 174.700 0.008 0.000 0.993 89 T CA -0.516 61.594 62.100 0.018 0.000 0.970 89 T CB 1.549 70.423 68.868 0.010 0.000 0.950 89 T HN 0.918 nan 8.240 nan 0.000 0.441 90 T N 0.418 114.973 114.554 0.002 0.000 2.824 90 T HA 0.269 4.619 4.350 0.000 0.000 0.277 90 T C 1.364 176.059 174.700 -0.009 0.000 0.975 90 T CA -0.699 61.395 62.100 -0.009 0.000 0.966 90 T CB 1.052 69.908 68.868 -0.020 0.000 1.054 90 T HN 0.558 nan 8.240 nan 0.000 0.533 91 Q N 0.285 120.077 119.800 -0.014 0.000 2.135 91 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 91 Q C 2.217 178.211 176.000 -0.009 0.000 0.981 91 Q CA 1.910 57.707 55.803 -0.011 0.000 0.856 91 Q CB -0.379 28.351 28.738 -0.012 0.000 0.902 91 Q HN 0.897 nan 8.270 nan 0.000 0.425 92 S N -2.044 113.648 115.700 -0.012 0.000 2.561 92 S HA 0.144 4.614 4.470 0.000 0.000 0.225 92 S C 1.298 175.894 174.600 -0.007 0.000 0.977 92 S CA 0.564 58.758 58.200 -0.010 0.000 0.926 92 S CB 0.497 63.689 63.200 -0.013 0.000 0.769 92 S HN 0.635 nan 8.310 nan 0.000 0.533 93 G N 1.007 109.804 108.800 -0.006 0.000 2.179 93 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 93 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 93 G C -0.070 174.830 174.900 -0.000 0.000 0.990 93 G CA 0.000 45.099 45.100 -0.003 0.000 0.646 93 G HN 0.697 nan 8.290 nan 0.000 0.517 94 K N 1.198 121.598 120.400 -0.001 0.000 2.447 94 K HA 0.283 4.603 4.320 0.000 0.000 0.281 94 K C -0.013 176.594 176.600 0.012 0.000 1.031 94 K CA 0.004 56.293 56.287 0.004 0.000 1.019 94 K CB 0.226 32.726 32.500 0.000 0.000 0.918 94 K HN -0.011 nan 8.250 nan 0.000 0.476 95 K N 5.347 125.756 120.400 0.016 0.000 2.234 95 K HA 0.300 4.620 4.320 0.000 0.000 0.277 95 K C -0.402 176.223 176.600 0.041 0.000 1.038 95 K CA -0.534 55.767 56.287 0.023 0.000 0.888 95 K CB 0.922 33.429 32.500 0.011 0.000 1.091 95 K HN 0.520 nan 8.250 nan 0.000 0.467 96 I N 2.081 122.689 120.570 0.064 0.000 2.389 96 I HA 0.180 4.350 4.170 0.000 0.000 0.288 96 I C 0.305 176.495 176.117 0.122 0.000 0.999 96 I CA -0.592 60.774 61.300 0.110 0.000 1.129 96 I CB 1.742 39.819 38.000 0.129 0.000 1.288 96 I HN 0.451 nan 8.210 nan 0.000 0.444 97 E N 5.638 125.908 120.200 0.118 0.000 2.313 97 E HA 0.450 4.800 4.350 0.000 0.000 0.272 97 E C -1.523 175.153 176.600 0.126 0.000 1.038 97 E CA -0.451 55.972 56.400 0.039 0.000 0.863 97 E CB 1.082 30.788 29.700 0.010 0.000 1.060 97 E HN 0.485 nan 8.360 nan 0.000 0.402 98 Y N 0.330 120.627 120.300 -0.005 0.000 2.553 98 Y HA 0.444 4.994 4.550 0.000 0.000 0.347 98 Y C -0.159 175.714 175.900 -0.045 0.000 1.019 98 Y CA -0.945 57.111 58.100 -0.074 0.000 1.032 98 Y CB 1.294 39.676 38.460 -0.131 0.000 1.284 98 Y HN 0.349 nan 8.280 nan 0.000 0.466 99 D N 0.665 121.173 120.400 0.180 0.000 2.262 99 D HA 0.046 4.686 4.640 0.000 0.000 0.212 99 D C -0.666 175.526 176.300 -0.179 0.000 0.964 99 D CA 1.427 55.413 54.000 -0.023 0.000 0.875 99 D CB 0.269 41.099 40.800 0.050 0.000 0.996 99 D HN 0.526 nan 8.370 nan 0.000 0.497 100 Y N -0.361 120.129 120.300 0.317 0.000 2.512 100 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 100 Y C -0.660 175.233 175.900 -0.012 0.000 0.990 100 Y CA -1.238 57.013 58.100 0.251 0.000 1.033 100 Y CB 2.189 40.765 38.460 0.194 0.000 1.259 100 Y HN -0.275 nan 8.280 nan 0.000 0.461 101 L N 2.786 123.978 121.223 -0.052 0.000 2.385 101 L HA 0.824 5.164 4.340 0.000 0.000 0.273 101 L C -1.650 175.200 176.870 -0.033 0.000 0.990 101 L CA -0.674 53.926 54.840 -0.401 0.000 0.821 101 L CB 1.740 43.156 42.059 -1.072 0.000 1.279 101 L HN 0.454 nan 8.230 nan 0.000 0.412 102 V N 6.550 126.443 119.914 -0.035 0.000 2.357 102 V HA 0.448 4.568 4.120 0.000 0.000 0.284 102 V C 0.077 176.177 176.094 0.009 0.000 1.018 102 V CA -0.399 61.932 62.300 0.051 0.000 0.841 102 V CB 1.344 33.188 31.823 0.034 0.000 0.991 102 V HN 0.594 nan 8.190 nan 0.000 0.437 103 I N 4.297 124.890 120.570 0.038 0.000 2.304 103 I HA 0.612 4.782 4.170 0.000 0.000 0.291 103 I C 0.605 176.747 176.117 0.042 0.000 1.018 103 I CA -0.062 61.250 61.300 0.021 0.000 1.260 103 I CB 1.391 39.401 38.000 0.016 0.000 1.390 103 I HN 0.692 nan 8.210 nan 0.000 0.475 104 A N 3.501 126.336 122.820 0.024 0.000 3.045 104 A HA 0.238 4.558 4.320 0.000 0.000 0.244 104 A C 0.882 178.470 177.584 0.008 0.000 0.917 104 A CA -0.336 51.715 52.037 0.024 0.000 1.075 104 A CB -0.348 18.667 19.000 0.026 0.000 1.202 104 A HN 0.728 nan 8.150 nan 0.000 0.486 105 T N -2.798 111.754 114.554 -0.002 0.000 3.148 105 T HA 0.434 4.784 4.350 0.000 0.000 0.253 105 T C 1.292 175.964 174.700 -0.046 0.000 1.134 105 T CA 0.975 63.065 62.100 -0.017 0.000 1.051 105 T CB -0.285 68.573 68.868 -0.016 0.000 0.959 105 T HN 2.098 nan 8.240 nan 0.000 0.525 106 G N 2.415 111.178 108.800 -0.061 0.000 2.698 106 G HA2 -0.104 3.856 3.960 0.000 0.000 0.233 106 G HA3 -0.104 3.856 3.960 0.000 0.000 0.233 106 G C -2.862 171.918 174.900 -0.200 0.000 1.352 106 G CA -0.593 44.430 45.100 -0.127 0.000 0.879 106 G HN 0.496 nan 8.290 nan 0.000 0.567 107 P HA 0.378 nan 4.420 nan 0.000 0.280 107 P C -0.650 176.468 177.300 -0.302 0.000 1.244 107 P CA -0.100 62.653 63.100 -0.579 0.000 0.784 107 P CB 1.275 32.038 31.700 -1.562 0.000 0.913 108 K N 3.837 124.143 120.400 -0.156 0.000 2.227 108 K HA 0.341 4.661 4.320 0.000 0.000 0.280 108 K C -0.368 176.218 176.600 -0.023 0.000 1.041 108 K CA -0.548 55.703 56.287 -0.060 0.000 0.905 108 K CB 0.116 32.608 32.500 -0.014 0.000 1.068 108 K HN 0.411 nan 8.250 nan 0.000 0.470 109 L N 4.541 125.746 121.223 -0.030 0.000 2.331 109 L HA 0.316 4.656 4.340 0.000 0.000 0.278 109 L C -0.583 176.181 176.870 -0.176 0.000 1.106 109 L CA -1.003 53.764 54.840 -0.121 0.000 0.824 109 L CB 1.315 43.231 42.059 -0.239 0.000 1.142 109 L HN 0.355 nan 8.230 nan 0.000 0.443 110 V N 3.860 123.622 119.914 -0.253 0.000 2.350 110 V HA 0.252 4.372 4.120 0.000 0.000 0.285 110 V C -0.330 175.570 176.094 -0.324 0.000 1.014 110 V CA -0.331 61.862 62.300 -0.179 0.000 0.831 110 V CB 1.126 32.904 31.823 -0.074 0.000 1.000 110 V HN 0.419 nan 8.190 nan 0.000 0.433 111 F N 3.487 123.419 119.950 -0.031 0.000 2.605 111 F HA 0.355 4.882 4.527 0.000 0.000 0.352 111 F C 1.679 177.440 175.800 -0.066 0.000 1.236 111 F CA -0.238 57.725 58.000 -0.061 0.000 1.267 111 F CB 0.468 39.426 39.000 -0.070 0.000 1.632 111 F HN 0.599 nan 8.300 nan 0.000 0.639 112 G N 1.327 110.132 108.800 0.010 0.000 2.443 112 G HA2 0.017 3.977 3.960 0.000 0.000 0.219 112 G HA3 0.017 3.977 3.960 0.000 0.000 0.219 112 G C 0.938 175.824 174.900 -0.023 0.000 1.131 112 G CA 0.426 45.518 45.100 -0.013 0.000 0.775 112 G HN 0.610 nan 8.290 nan 0.000 0.547 113 A N 0.269 123.061 122.820 -0.046 0.000 2.425 113 A HA 0.489 4.809 4.320 0.000 0.000 0.249 113 A C 0.203 177.750 177.584 -0.062 0.000 1.084 113 A CA -0.323 51.663 52.037 -0.084 0.000 0.781 113 A CB 0.369 19.264 19.000 -0.176 0.000 1.019 113 A HN 0.285 nan 8.150 nan 0.000 0.490 114 E N 1.070 121.230 120.200 -0.066 0.000 2.417 114 E HA 0.370 4.720 4.350 0.000 0.000 0.261 114 E C 1.237 177.795 176.600 -0.069 0.000 1.000 114 E CA 1.514 57.880 56.400 -0.055 0.000 0.919 114 E CB -0.081 29.587 29.700 -0.053 0.000 0.955 114 E HN 1.541 nan 8.360 nan 0.000 0.455 115 G N 3.610 112.374 108.800 -0.060 0.000 2.155 115 G HA2 -0.421 3.539 3.960 0.000 0.000 0.257 115 G HA3 -0.421 3.539 3.960 0.000 0.000 0.257 115 G C 0.854 175.697 174.900 -0.095 0.000 0.983 115 G CA 0.746 45.801 45.100 -0.074 0.000 0.676 115 G HN 0.636 nan 8.290 nan 0.000 0.528 116 Q N -0.172 119.578 119.800 -0.083 0.000 2.016 116 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 116 Q C 2.236 178.136 176.000 -0.168 0.000 0.978 116 Q CA 1.641 57.395 55.803 -0.082 0.000 0.833 116 Q CB -0.209 28.536 28.738 0.012 0.000 0.895 116 Q HN 0.699 nan 8.270 nan 0.000 0.427 117 E N -0.339 119.701 120.200 -0.266 0.000 2.160 117 E HA -0.232 4.118 4.350 0.000 0.000 0.195 117 E C 1.564 177.946 176.600 -0.363 0.000 0.991 117 E CA 1.484 57.511 56.400 -0.622 0.000 0.810 117 E CB 0.200 29.527 29.700 -0.621 0.000 0.742 117 E HN 0.404 nan 8.360 nan 0.000 0.466 118 E N -0.086 119.986 120.200 -0.212 0.000 2.086 118 E HA -0.037 4.313 4.350 0.000 0.000 0.190 118 E C 1.516 178.039 176.600 -0.128 0.000 0.975 118 E CA 0.926 57.239 56.400 -0.146 0.000 0.813 118 E CB 0.176 29.815 29.700 -0.102 0.000 0.768 118 E HN 0.174 nan 8.360 nan 0.000 0.457 119 N N -0.701 117.924 118.700 -0.126 0.000 2.348 119 N HA 0.098 4.838 4.740 0.000 0.000 0.183 119 N C 0.451 175.883 175.510 -0.129 0.000 1.094 119 N CA 0.171 53.156 53.050 -0.107 0.000 0.885 119 N CB 0.710 39.144 38.487 -0.088 0.000 1.065 119 N HN -0.068 nan 8.380 nan 0.000 0.472 120 S N -0.214 115.398 115.700 -0.147 0.000 2.690 120 S HA 0.573 5.043 4.470 0.000 0.000 0.285 120 S C 0.028 174.508 174.600 -0.200 0.000 1.135 120 S CA -0.409 57.694 58.200 -0.161 0.000 1.020 120 S CB 0.807 63.968 63.200 -0.064 0.000 1.159 120 S HN 0.330 nan 8.310 nan 0.000 0.534 121 T N -0.641 113.773 114.554 -0.233 0.000 2.916 121 T HA 0.793 5.143 4.350 0.000 0.000 0.292 121 T C -0.761 173.850 174.700 -0.150 0.000 1.064 121 T CA -0.618 61.365 62.100 -0.195 0.000 1.011 121 T CB 1.302 70.045 68.868 -0.208 0.000 1.152 121 T HN 0.839 nan 8.240 nan 0.000 0.510 122 S N 0.085 115.720 115.700 -0.107 0.000 2.579 122 S HA 0.618 5.088 4.470 0.000 0.000 0.272 122 S C 0.056 174.628 174.600 -0.047 0.000 1.141 122 S CA -0.886 57.270 58.200 -0.074 0.000 0.843 122 S CB 1.209 64.430 63.200 0.036 0.000 1.122 122 S HN 1.365 nan 8.310 nan 0.000 0.468 123 I N -2.130 118.421 120.570 -0.032 0.000 3.966 123 I HA 0.404 4.574 4.170 0.000 0.000 0.324 123 I C 0.870 177.098 176.117 0.184 0.000 1.517 123 I CA -0.431 60.896 61.300 0.044 0.000 1.117 123 I CB -0.061 37.924 38.000 -0.026 0.000 1.190 123 I HN 0.583 nan 8.210 nan 0.000 0.466 124 C N 1.625 121.036 119.300 0.184 0.000 2.495 124 C HA 0.171 4.631 4.460 0.000 0.000 0.275 124 C C 1.604 176.813 174.990 0.365 0.000 1.392 124 C CA 1.435 60.605 59.018 0.253 0.000 1.766 124 C CB -0.789 27.051 27.740 0.166 0.000 1.933 124 C HN 0.741 nan 8.230 nan 0.000 0.519 125 T N -3.243 111.485 114.554 0.290 0.000 2.930 125 T HA 0.633 4.983 4.350 0.000 0.000 0.290 125 T C 0.914 175.381 174.700 -0.388 0.000 1.052 125 T CA 0.087 62.257 62.100 0.117 0.000 1.017 125 T CB 1.619 70.585 68.868 0.163 0.000 1.137 125 T HN 0.101 nan 8.240 nan 0.000 0.511 126 A N 0.870 123.199 122.820 -0.818 0.000 1.908 126 A HA -0.064 4.256 4.320 0.000 0.000 0.218 126 A C 2.053 179.441 177.584 -0.327 0.000 1.181 126 A CA 1.941 53.522 52.037 -0.761 0.000 0.627 126 A CB -1.119 17.688 19.000 -0.321 0.000 0.818 126 A HN 0.933 nan 8.150 nan 0.000 0.445 127 E N -0.661 119.393 120.200 -0.243 0.000 2.051 127 E HA -0.161 4.189 4.350 0.000 0.000 0.192 127 E C 1.815 178.293 176.600 -0.203 0.000 0.991 127 E CA 1.711 57.966 56.400 -0.241 0.000 0.799 127 E CB -0.435 29.108 29.700 -0.262 0.000 0.748 127 E HN 0.852 nan 8.360 nan 0.000 0.449 128 H N -0.430 118.594 119.070 -0.076 0.000 2.357 128 H HA 0.026 4.582 4.556 0.000 0.000 0.301 128 H C 1.961 177.258 175.328 -0.052 0.000 1.082 128 H CA 1.102 57.124 56.048 -0.043 0.000 1.342 128 H CB -0.039 29.736 29.762 0.021 0.000 1.389 128 H HN 0.219 nan 8.280 nan 0.000 0.511 129 A N 0.762 123.607 122.820 0.042 0.000 1.940 129 A HA -0.153 4.167 4.320 0.000 0.000 0.219 129 A C 2.257 179.859 177.584 0.030 0.000 1.176 129 A CA 1.307 53.359 52.037 0.024 0.000 0.631 129 A CB -0.730 18.264 19.000 -0.010 0.000 0.814 129 A HN 0.319 nan 8.150 nan 0.000 0.446 130 L N -0.697 120.515 121.223 -0.018 0.000 2.093 130 L HA -0.191 4.149 4.340 0.000 0.000 0.208 130 L C 2.582 179.458 176.870 0.010 0.000 1.085 130 L CA 1.524 56.359 54.840 -0.009 0.000 0.755 130 L CB -0.535 41.484 42.059 -0.067 0.000 0.904 130 L HN 0.468 nan 8.230 nan 0.000 0.435 131 E N -0.528 119.674 120.200 0.004 0.000 2.077 131 E HA -0.190 4.160 4.350 0.000 0.000 0.193 131 E C 2.095 178.730 176.600 0.058 0.000 0.989 131 E CA 1.751 58.163 56.400 0.019 0.000 0.800 131 E CB -0.219 29.490 29.700 0.014 0.000 0.746 131 E HN 0.460 nan 8.360 nan 0.000 0.452 132 T N 1.272 115.874 114.554 0.079 0.000 2.720 132 T HA -0.248 4.102 4.350 0.000 0.000 0.268 132 T C 1.913 176.719 174.700 0.176 0.000 1.037 132 T CA 1.532 63.721 62.100 0.149 0.000 1.144 132 T CB -0.232 68.704 68.868 0.114 0.000 0.864 132 T HN 0.224 nan 8.240 nan 0.000 0.444 133 Q N 0.886 120.760 119.800 0.125 0.000 2.112 133 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 133 Q C 2.149 178.191 176.000 0.071 0.000 0.987 133 Q CA 1.527 57.391 55.803 0.102 0.000 0.858 133 Q CB -0.067 28.727 28.738 0.094 0.000 0.905 133 Q HN 0.465 nan 8.270 nan 0.000 0.420 134 K N 0.023 120.461 120.400 0.062 0.000 2.148 134 K HA -0.124 4.196 4.320 0.000 0.000 0.204 134 K C 2.047 178.669 176.600 0.036 0.000 1.050 134 K CA 1.247 57.560 56.287 0.044 0.000 0.942 134 K CB 0.030 32.549 32.500 0.032 0.000 0.724 134 K HN 0.156 nan 8.250 nan 0.000 0.446 135 K N 0.696 121.141 120.400 0.075 0.000 2.228 135 K HA 0.038 4.358 4.320 0.000 0.000 0.202 135 K C 2.030 178.634 176.600 0.007 0.000 1.051 135 K CA 0.407 56.761 56.287 0.111 0.000 0.960 135 K CB 0.091 32.730 32.500 0.232 0.000 0.743 135 K HN 0.059 nan 8.250 nan 0.000 0.458 136 L N 1.085 122.230 121.223 -0.131 0.000 2.083 136 L HA -0.215 4.125 4.340 0.000 0.000 0.209 136 L C 2.466 178.847 176.870 -0.816 0.000 1.083 136 L CA 1.023 55.500 54.840 -0.606 0.000 0.752 136 L CB -0.304 41.470 42.059 -0.475 0.000 0.899 136 L HN 0.218 nan 8.230 nan 0.000 0.433 137 Q N -0.167 119.441 119.800 -0.319 0.000 2.152 137 Q HA -0.299 4.041 4.340 0.000 0.000 0.206 137 Q C 2.003 177.933 176.000 -0.117 0.000 0.985 137 Q CA 1.716 57.463 55.803 -0.093 0.000 0.863 137 Q CB -0.273 28.495 28.738 0.050 0.000 0.904 137 Q HN 0.575 nan 8.270 nan 0.000 0.422 138 E N 0.210 120.335 120.200 -0.125 0.000 2.150 138 E HA -0.168 4.182 4.350 0.000 0.000 0.193 138 E C 1.996 178.531 176.600 -0.108 0.000 0.985 138 E CA 0.463 56.821 56.400 -0.069 0.000 0.814 138 E CB 0.033 29.721 29.700 -0.020 0.000 0.752 138 E HN 0.191 nan 8.360 nan 0.000 0.466 139 L N 0.117 121.184 121.223 -0.261 0.000 2.072 139 L HA -0.145 4.195 4.340 0.000 0.000 0.205 139 L C 1.839 178.609 176.870 -0.167 0.000 1.079 139 L CA 1.593 56.275 54.840 -0.263 0.000 0.752 139 L CB -0.510 41.263 42.059 -0.477 0.000 0.906 139 L HN 0.216 nan 8.230 nan 0.000 0.436 140 Y N -0.652 119.603 120.300 -0.075 0.000 2.242 140 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 140 Y C 2.541 178.419 175.900 -0.036 0.000 1.137 140 Y CA 0.521 58.586 58.100 -0.058 0.000 1.181 140 Y CB -0.660 37.771 38.460 -0.048 0.000 0.989 140 Y HN 0.331 nan 8.280 nan 0.000 0.527 141 A N 0.239 123.123 122.820 0.106 0.000 1.898 141 A HA -0.104 4.216 4.320 0.000 0.000 0.216 141 A C 0.853 178.455 177.584 0.031 0.000 1.181 141 A CA 1.228 53.302 52.037 0.061 0.000 0.620 141 A CB -0.278 18.747 19.000 0.043 0.000 0.819 141 A HN 0.336 nan 8.150 nan 0.000 0.442 142 N N 0.613 119.321 118.700 0.012 0.000 2.804 142 N HA 0.266 5.006 4.740 0.000 0.000 0.251 142 N C -3.179 172.328 175.510 -0.006 0.000 1.250 142 N CA -1.106 51.945 53.050 0.003 0.000 0.820 142 N CB 1.360 39.850 38.487 0.004 0.000 1.156 142 N HN 0.251 nan 8.380 nan 0.000 0.512 143 P HA 0.210 nan 4.420 nan 0.000 0.268 143 P C 0.183 177.472 177.300 -0.019 0.000 1.205 143 P CA 0.276 63.363 63.100 -0.021 0.000 0.771 143 P CB 1.372 33.043 31.700 -0.048 0.000 0.858 144 G N 2.326 111.125 108.800 -0.002 0.000 2.619 144 G HA2 0.500 4.461 3.960 0.000 0.000 0.305 144 G HA3 0.500 4.461 3.960 0.000 0.000 0.305 144 G C -3.363 171.560 174.900 0.038 0.000 1.330 144 G CA -1.170 43.938 45.100 0.014 0.000 0.789 144 G HN 0.176 nan 8.290 nan 0.000 0.487 145 P HA 0.362 nan 4.420 nan 0.000 0.267 145 P C -0.408 176.960 177.300 0.114 0.000 1.205 145 P CA -0.150 62.992 63.100 0.070 0.000 0.765 145 P CB 1.257 32.995 31.700 0.065 0.000 0.828 146 V N 4.974 124.964 119.914 0.126 0.000 2.483 146 V HA 0.467 4.587 4.120 0.000 0.000 0.295 146 V C 0.049 176.232 176.094 0.147 0.000 1.035 146 V CA -0.594 61.824 62.300 0.197 0.000 0.896 146 V CB 2.130 34.082 31.823 0.215 0.000 0.986 146 V HN 0.345 nan 8.190 nan 0.000 0.447 147 V N 7.024 127.024 119.914 0.144 0.000 2.638 147 V HA 0.703 4.823 4.120 0.000 0.000 0.306 147 V C -0.968 175.063 176.094 -0.106 0.000 1.052 147 V CA -0.275 62.066 62.300 0.068 0.000 0.885 147 V CB 1.749 33.656 31.823 0.141 0.000 0.999 147 V HN 0.772 nan 8.190 nan 0.000 0.424 148 I N 5.830 126.207 120.570 -0.321 0.000 2.828 148 I HA 0.992 5.162 4.170 0.000 0.000 0.302 148 I C 0.532 175.909 176.117 -1.234 0.000 1.101 148 I CA 0.098 61.008 61.300 -0.650 0.000 1.031 148 I CB 2.309 40.255 38.000 -0.091 0.000 1.231 148 I HN 0.979 nan 8.210 nan 0.000 0.427 149 G N 2.953 110.792 108.800 -1.601 0.000 2.452 149 G HA2 0.619 4.579 3.960 0.000 0.000 0.224 149 G HA3 0.619 4.579 3.960 0.000 0.000 0.224 149 G C -2.162 172.370 174.900 -0.613 0.000 1.208 149 G CA 0.096 44.403 45.100 -1.323 0.000 0.946 149 G HN 0.871 nan 8.290 nan 0.000 0.481 150 A N -0.207 122.529 122.820 -0.140 0.000 2.393 150 A HA 0.783 5.103 4.320 0.000 0.000 0.306 150 A C 0.083 177.761 177.584 0.157 0.000 1.050 150 A CA -0.256 51.808 52.037 0.046 0.000 0.724 150 A CB 0.760 19.774 19.000 0.024 0.000 1.248 150 A HN 1.820 nan 8.150 nan 0.000 0.424 151 I N -0.281 120.333 120.570 0.073 0.000 3.211 151 I HA 0.556 4.726 4.170 0.000 0.000 0.297 151 I C -2.498 173.607 176.117 -0.020 0.000 1.095 151 I CA -2.383 58.911 61.300 -0.011 0.000 1.239 151 I CB 0.360 38.311 38.000 -0.081 0.000 1.455 151 I HN 0.251 nan 8.210 nan 0.000 0.630 152 P HA 0.145 nan 4.420 nan 0.000 0.269 152 P C 0.544 177.814 177.300 -0.049 0.000 1.209 152 P CA 0.874 63.967 63.100 -0.011 0.000 0.776 152 P CB 0.695 32.389 31.700 -0.011 0.000 0.876 153 G N 0.321 109.102 108.800 -0.033 0.000 2.179 153 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 153 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 153 G C 0.219 175.019 174.900 -0.167 0.000 0.977 153 G CA -0.072 44.987 45.100 -0.068 0.000 0.641 153 G HN 0.540 nan 8.290 nan 0.000 0.533 154 V N 1.558 121.330 119.914 -0.237 0.000 2.843 154 V HA 0.512 4.632 4.120 0.000 0.000 0.305 154 V C 1.075 176.839 176.094 -0.551 0.000 1.065 154 V CA 0.833 62.793 62.300 -0.566 0.000 1.116 154 V CB 1.440 32.790 31.823 -0.789 0.000 0.968 154 V HN 1.120 nan 8.190 nan 0.000 0.487 158 G N 2.405 111.457 108.800 0.420 0.000 2.574 158 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 158 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 158 G C -0.863 174.235 174.900 0.331 0.000 1.173 158 G CA 1.875 47.120 45.100 0.242 0.000 0.772 158 G HN 0.250 nan 8.290 nan 0.000 0.585 159 P HA -0.005 nan 4.420 nan 0.000 0.218 159 P C 2.089 179.562 177.300 0.288 0.000 1.148 159 P CA 1.779 65.016 63.100 0.228 0.000 0.822 159 P CB -0.139 31.651 31.700 0.151 0.000 0.784 160 A N -1.482 121.511 122.820 0.288 0.000 1.898 160 A HA -0.207 4.113 4.320 0.000 0.000 0.216 160 A C 2.002 179.868 177.584 0.471 0.000 1.181 160 A CA 1.360 53.571 52.037 0.289 0.000 0.620 160 A CB -1.839 17.250 19.000 0.149 0.000 0.819 160 A HN 0.117 nan 8.150 nan 0.000 0.442 161 Y N 0.266 120.877 120.300 0.518 0.000 2.181 161 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 161 Y C 2.531 178.664 175.900 0.388 0.000 1.146 161 Y CA 1.770 60.094 58.100 0.372 0.000 1.164 161 Y CB -0.374 38.261 38.460 0.291 0.000 0.982 161 Y HN 0.408 nan 8.280 nan 0.000 0.515 162 E N -0.661 119.865 120.200 0.543 0.000 2.038 162 E HA -0.257 4.093 4.350 0.000 0.000 0.195 162 E C 2.018 178.820 176.600 0.337 0.000 1.000 162 E CA 1.566 58.232 56.400 0.443 0.000 0.803 162 E CB -0.491 29.390 29.700 0.301 0.000 0.750 162 E HN 0.454 nan 8.360 nan 0.000 0.448 163 F N 1.230 121.286 119.950 0.177 0.000 2.134 163 F HA -0.194 4.333 4.527 0.000 0.000 0.299 163 F C 2.219 178.094 175.800 0.125 0.000 1.097 163 F CA 1.395 59.452 58.000 0.096 0.000 1.264 163 F CB -0.161 38.892 39.000 0.088 0.000 1.001 163 F HN -0.044 nan 8.300 nan 0.000 0.479 164 A N 0.454 123.448 122.820 0.290 0.000 1.877 164 A HA -0.154 4.166 4.320 0.000 0.000 0.216 164 A C 2.212 179.835 177.584 0.065 0.000 1.186 164 A CA 1.914 54.049 52.037 0.163 0.000 0.620 164 A CB -1.137 18.002 19.000 0.232 0.000 0.822 164 A HN 0.488 nan 8.150 nan 0.000 0.443 165 L N -1.313 119.994 121.223 0.140 0.000 2.179 165 L HA -0.092 4.248 4.340 0.000 0.000 0.208 165 L C 2.797 179.816 176.870 0.249 0.000 1.096 165 L CA 0.888 55.825 54.840 0.162 0.000 0.779 165 L CB -0.375 41.744 42.059 0.100 0.000 0.922 165 L HN 0.400 nan 8.230 nan 0.000 0.443 166 M N -0.837 118.861 119.600 0.163 0.000 2.117 166 M HA -0.228 4.253 4.480 0.000 0.000 0.262 166 M C 2.291 178.625 176.300 0.055 0.000 1.065 166 M CA 1.613 56.988 55.300 0.126 0.000 1.114 166 M CB -0.337 32.126 32.600 -0.230 0.000 1.361 166 M HN 0.218 nan 8.290 nan 0.000 0.408 167 L N -0.208 120.897 121.223 -0.197 0.000 2.027 167 L HA -0.207 4.133 4.340 0.000 0.000 0.206 167 L C 2.460 179.345 176.870 0.025 0.000 1.074 167 L CA 2.209 56.931 54.840 -0.198 0.000 0.745 167 L CB -0.986 40.836 42.059 -0.395 0.000 0.898 167 L HN 0.325 nan 8.230 nan 0.000 0.433 168 H N -1.779 117.294 119.070 0.005 0.000 2.319 168 H HA -0.325 4.231 4.556 0.000 0.000 0.297 168 H C 2.126 177.517 175.328 0.106 0.000 1.097 168 H CA 2.560 58.635 56.048 0.045 0.000 1.285 168 H CB -0.621 29.161 29.762 0.032 0.000 1.368 168 H HN 0.526 nan 8.280 nan 0.000 0.495 169 Y N 0.946 121.242 120.300 -0.007 0.000 2.128 169 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 169 Y C 2.621 178.513 175.900 -0.013 0.000 1.154 169 Y CA 2.232 60.327 58.100 -0.009 0.000 1.149 169 Y CB -0.422 38.147 38.460 0.183 0.000 0.976 169 Y HN 0.400 nan 8.280 nan 0.000 0.505 170 E N 0.381 120.676 120.200 0.158 0.000 2.085 170 E HA -0.197 4.153 4.350 0.000 0.000 0.194 170 E C 2.027 178.524 176.600 -0.172 0.000 0.994 170 E CA 2.019 58.446 56.400 0.044 0.000 0.801 170 E CB -0.600 29.215 29.700 0.191 0.000 0.743 170 E HN 0.625 nan 8.360 nan 0.000 0.453 171 L N 0.106 121.253 121.223 -0.126 0.000 2.083 171 L HA -0.129 4.211 4.340 0.000 0.000 0.209 171 L C 2.670 179.438 176.870 -0.171 0.000 1.083 171 L CA 1.466 56.234 54.840 -0.120 0.000 0.752 171 L CB -0.390 41.645 42.059 -0.039 0.000 0.899 171 L HN 0.094 nan 8.230 nan 0.000 0.433 172 K N 0.480 120.714 120.400 -0.276 0.000 2.148 172 K HA -0.209 4.111 4.320 0.000 0.000 0.204 172 K C 2.219 178.658 176.600 -0.268 0.000 1.050 172 K CA 1.128 57.250 56.287 -0.275 0.000 0.942 172 K CB 0.086 32.353 32.500 -0.388 0.000 0.724 172 K HN 0.100 nan 8.250 nan 0.000 0.446 173 K N 0.592 120.771 120.400 -0.368 0.000 2.057 173 K HA -0.133 4.187 4.320 0.000 0.000 0.207 173 K C 1.738 178.210 176.600 -0.213 0.000 1.049 173 K CA 1.351 57.434 56.287 -0.340 0.000 0.931 173 K CB 0.093 32.333 32.500 -0.434 0.000 0.714 173 K HN 0.046 nan 8.250 nan 0.000 0.440 174 R N -0.776 119.601 120.500 -0.204 0.000 2.299 174 R HA 0.045 4.385 4.340 0.000 0.000 0.197 174 R C 0.807 177.059 176.300 -0.080 0.000 0.971 174 R CA 0.563 56.569 56.100 -0.157 0.000 1.030 174 R CB 0.219 30.385 30.300 -0.224 0.000 0.932 174 R HN 0.495 nan 8.270 nan 0.000 0.477 175 G N 2.113 110.872 108.800 -0.069 0.000 2.198 175 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 175 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 175 G C 0.506 175.480 174.900 0.123 0.000 1.025 175 G CA 0.649 45.753 45.100 0.006 0.000 0.769 175 G HN 0.555 nan 8.290 nan 0.000 0.507 176 I N -3.629 116.985 120.570 0.073 0.000 4.050 176 I HA 0.516 4.686 4.170 0.000 0.000 0.327 176 I C 1.760 177.892 176.117 0.024 0.000 1.473 176 I CA -0.180 61.158 61.300 0.064 0.000 1.124 176 I CB 0.400 38.401 38.000 0.002 0.000 1.129 176 I HN 0.008 nan 8.210 nan 0.000 0.428 177 R N 2.290 122.836 120.500 0.076 0.000 2.120 177 R HA -0.198 4.142 4.340 0.000 0.000 0.234 177 R C 2.030 178.396 176.300 0.110 0.000 1.123 177 R CA 2.331 58.467 56.100 0.061 0.000 0.975 177 R CB -0.998 29.310 30.300 0.013 0.000 0.866 177 R HN 0.764 nan 8.270 nan 0.000 0.446 178 Y N -1.103 119.203 120.300 0.010 0.000 2.639 178 Y HA 0.138 4.688 4.550 0.000 0.000 0.297 178 Y C 0.897 176.810 175.900 0.022 0.000 1.151 178 Y CA 0.610 58.722 58.100 0.020 0.000 1.335 178 Y CB 0.029 38.496 38.460 0.013 0.000 0.994 178 Y HN -0.074 nan 8.280 nan 0.000 0.548 179 K N 0.505 120.627 120.400 -0.464 0.000 2.353 179 K HA 0.254 4.574 4.320 0.000 0.000 0.195 179 K C -0.483 176.027 176.600 -0.150 0.000 1.031 179 K CA 0.133 56.180 56.287 -0.399 0.000 1.079 179 K CB 1.153 33.377 32.500 -0.459 0.000 0.857 179 K HN 0.101 nan 8.250 nan 0.000 0.535 180 V N 3.894 123.765 119.914 -0.071 0.000 2.284 180 V HA 0.211 4.331 4.120 0.000 0.000 0.274 180 V C -2.589 173.520 176.094 0.024 0.000 1.023 180 V CA -2.143 60.151 62.300 -0.010 0.000 0.808 180 V CB 0.940 32.767 31.823 0.008 0.000 1.035 180 V HN -0.024 nan 8.190 nan 0.000 0.445 181 P HA 0.269 nan 4.420 nan 0.000 0.268 181 P C -0.452 176.878 177.300 0.050 0.000 1.204 181 P CA 0.278 63.401 63.100 0.038 0.000 0.768 181 P CB 0.444 32.165 31.700 0.035 0.000 0.842 182 M N 2.128 121.754 119.600 0.043 0.000 2.326 182 M HA 0.375 4.855 4.480 0.000 0.000 0.306 182 M C -0.599 175.718 176.300 0.028 0.000 1.054 182 M CA -0.125 55.198 55.300 0.038 0.000 0.922 182 M CB 2.292 34.902 32.600 0.016 0.000 1.632 182 M HN 0.168 nan 8.290 nan 0.000 0.436 183 T N 2.525 117.111 114.554 0.053 0.000 2.881 183 T HA 0.527 4.877 4.350 0.000 0.000 0.290 183 T C -1.521 173.243 174.700 0.108 0.000 1.000 183 T CA -0.449 61.699 62.100 0.080 0.000 0.978 183 T CB 1.380 70.291 68.868 0.072 0.000 0.997 183 T HN 0.421 nan 8.240 nan 0.000 0.443 184 F N 4.032 123.992 119.950 0.017 0.000 2.427 184 F HA 0.695 5.222 4.527 0.000 0.000 0.346 184 F C -0.810 175.048 175.800 0.096 0.000 1.120 184 F CA -1.060 56.956 58.000 0.027 0.000 1.033 184 F CB 0.557 39.629 39.000 0.119 0.000 1.126 184 F HN 0.421 nan 8.300 nan 0.000 0.462 185 I N 5.488 125.862 120.570 -0.326 0.000 2.418 185 I HA 0.328 4.498 4.170 0.000 0.000 0.287 185 I C -0.403 175.602 176.117 -0.187 0.000 1.008 185 I CA -0.489 60.733 61.300 -0.131 0.000 1.104 185 I CB 2.031 40.011 38.000 -0.033 0.000 1.264 185 I HN 0.497 nan 8.210 nan 0.000 0.438 186 T N 2.127 116.669 114.554 -0.020 0.000 2.900 186 T HA 0.251 4.601 4.350 0.000 0.000 0.295 186 T C 0.935 175.679 174.700 0.075 0.000 1.044 186 T CA -0.404 61.727 62.100 0.053 0.000 0.995 186 T CB 1.641 70.618 68.868 0.182 0.000 1.072 186 T HN 0.673 nan 8.240 nan 0.000 0.473 187 S N 2.124 117.904 115.700 0.133 0.000 2.453 187 S HA 0.071 4.541 4.470 0.000 0.000 0.231 187 S C 0.584 175.152 174.600 -0.054 0.000 1.005 187 S CA 0.186 58.432 58.200 0.078 0.000 0.949 187 S CB -0.503 62.780 63.200 0.138 0.000 0.774 187 S HN 0.811 nan 8.310 nan 0.000 0.510 188 E N 3.006 123.105 120.200 -0.169 0.000 2.481 188 E HA 0.018 4.368 4.350 0.000 0.000 0.263 188 E C -1.505 174.854 176.600 -0.402 0.000 0.992 188 E CA -1.120 54.973 56.400 -0.512 0.000 0.938 188 E CB 0.376 29.710 29.700 -0.610 0.000 0.933 188 E HN 0.241 nan 8.360 nan 0.000 0.453 189 P HA -0.129 nan 4.420 nan 0.000 0.223 189 P C -0.633 176.599 177.300 -0.113 0.000 1.151 189 P CA 1.459 64.378 63.100 -0.302 0.000 0.787 189 P CB 0.010 31.519 31.700 -0.319 0.000 0.788 190 Y N -4.166 116.032 120.300 -0.169 0.000 2.656 190 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 190 Y C -0.692 175.036 175.900 -0.286 0.000 1.179 190 Y CA -2.354 55.643 58.100 -0.172 0.000 1.050 190 Y CB -0.282 38.087 38.460 -0.151 0.000 1.308 190 Y HN -0.415 nan 8.280 nan 0.000 0.456 191 L N 2.607 123.691 121.223 -0.230 0.000 2.485 191 L HA 0.418 4.758 4.340 0.000 0.000 0.275 191 L C 1.381 177.957 176.870 -0.491 0.000 1.207 191 L CA 1.578 56.164 54.840 -0.423 0.000 0.855 191 L CB 0.102 41.685 42.059 -0.794 0.000 1.114 191 L HN 1.162 nan 8.230 nan 0.000 0.485 192 G N 1.198 109.439 108.800 -0.932 0.000 2.160 192 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 192 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 192 G C 1.269 175.327 174.900 -1.403 0.000 1.008 192 G CA 0.684 44.783 45.100 -1.669 0.000 0.724 192 G HN 0.877 nan 8.290 nan 0.000 0.514 193 H N -0.281 118.120 119.070 -1.115 0.000 2.333 193 H HA -0.016 4.540 4.556 0.000 0.000 0.302 193 H C 2.077 177.012 175.328 -0.656 0.000 1.075 193 H CA 1.994 57.500 56.048 -0.904 0.000 1.348 193 H CB -0.122 28.932 29.762 -1.180 0.000 1.393 193 H HN 0.808 nan 8.280 nan 0.000 0.509 194 F N -1.157 118.552 119.950 -0.401 0.000 2.914 194 F HA -0.221 4.307 4.527 0.000 0.000 0.304 194 F C 1.606 177.367 175.800 -0.065 0.000 0.712 194 F CA 1.564 59.408 58.000 -0.260 0.000 1.211 194 F CB -1.960 36.882 39.000 -0.264 0.000 1.515 194 F HN 0.460 nan 8.300 nan 0.000 0.350 195 G N -0.651 108.195 108.800 0.077 0.000 2.153 195 G HA2 -0.063 3.897 3.960 0.000 0.000 0.252 195 G HA3 -0.063 3.897 3.960 0.000 0.000 0.252 195 G C 0.527 175.438 174.900 0.020 0.000 0.994 195 G CA 0.617 45.854 45.100 0.229 0.000 0.698 195 G HN 1.773 nan 8.290 nan 0.000 0.521 196 V N -3.889 115.865 119.914 -0.267 0.000 3.330 196 V HA 0.683 4.803 4.120 0.000 0.000 0.309 196 V C 1.581 177.455 176.094 -0.366 0.000 1.481 196 V CA 0.977 63.146 62.300 -0.218 0.000 1.068 196 V CB 0.145 31.912 31.823 -0.093 0.000 0.935 196 V HN 2.134 nan 8.190 nan 0.000 0.453 197 G N 0.015 108.288 108.800 -0.877 0.000 2.198 197 G HA2 0.238 4.198 3.960 0.000 0.000 0.257 197 G HA3 0.238 4.198 3.960 0.000 0.000 0.257 197 G C 1.183 175.927 174.900 -0.260 0.000 1.042 197 G CA 0.380 45.144 45.100 -0.559 0.000 0.791 197 G HN 2.566 nan 8.290 nan 0.000 0.502 198 G N -1.556 107.032 108.800 -0.353 0.000 2.733 198 G HA2 0.138 4.098 3.960 0.000 0.000 0.686 198 G HA3 0.138 4.098 3.960 0.000 0.000 0.686 198 G C -0.422 174.439 174.900 -0.065 0.000 1.373 198 G CA -0.217 44.796 45.100 -0.145 0.000 0.838 198 G HN 1.357 nan 8.290 nan 0.000 0.588 199 I N 2.699 123.276 120.570 0.011 0.000 2.448 199 I HA 0.552 4.722 4.170 0.000 0.000 0.281 199 I C 1.218 177.410 176.117 0.125 0.000 1.027 199 I CA 0.416 61.763 61.300 0.078 0.000 1.111 199 I CB 0.922 39.009 38.000 0.146 0.000 1.236 199 I HN 1.949 nan 8.210 nan 0.000 0.452 200 G N 4.845 113.686 108.800 0.069 0.000 2.614 200 G HA2 -0.326 3.634 3.960 0.000 0.000 0.303 200 G HA3 -0.326 3.634 3.960 0.000 0.000 0.303 200 G C 0.608 175.533 174.900 0.043 0.000 1.270 200 G CA 0.308 45.447 45.100 0.064 0.000 0.988 200 G HN 0.968 nan 8.290 nan 0.000 0.551 201 A N 0.318 123.170 122.820 0.054 0.000 2.840 201 A HA 0.593 4.913 4.320 0.000 0.000 0.269 201 A C 2.029 179.638 177.584 0.042 0.000 1.439 201 A CA 1.422 53.470 52.037 0.018 0.000 1.083 201 A CB -0.746 18.262 19.000 0.012 0.000 1.019 201 A HN 1.971 nan 8.150 nan 0.000 0.607 202 S N 0.231 115.977 115.700 0.077 0.000 2.399 202 S HA -0.225 4.245 4.470 0.000 0.000 0.231 202 S C 1.873 176.396 174.600 -0.128 0.000 1.022 202 S CA 1.378 59.641 58.200 0.105 0.000 0.983 202 S CB -0.259 62.983 63.200 0.070 0.000 0.803 202 S HN 0.699 nan 8.310 nan 0.000 0.480 203 K N 1.517 121.809 120.400 -0.181 0.000 2.002 203 K HA -0.087 4.233 4.320 0.000 0.000 0.209 203 K C 2.568 179.031 176.600 -0.229 0.000 1.048 203 K CA 1.204 57.344 56.287 -0.246 0.000 0.930 203 K CB -0.283 32.037 32.500 -0.300 0.000 0.714 203 K HN 0.354 nan 8.250 nan 0.000 0.438 204 R N 0.800 121.208 120.500 -0.154 0.000 2.091 204 R HA -0.126 4.214 4.340 0.000 0.000 0.238 204 R C 2.519 178.769 176.300 -0.082 0.000 1.136 204 R CA 1.482 57.521 56.100 -0.102 0.000 0.959 204 R CB -0.322 29.940 30.300 -0.064 0.000 0.856 204 R HN 0.348 nan 8.270 nan 0.000 0.437 205 L N -0.001 121.190 121.223 -0.054 0.000 1.994 205 L HA -0.159 4.181 4.340 0.000 0.000 0.208 205 L C 1.992 178.808 176.870 -0.091 0.000 1.071 205 L CA 1.353 56.185 54.840 -0.014 0.000 0.745 205 L CB -0.148 41.963 42.059 0.087 0.000 0.892 205 L HN 0.059 nan 8.230 nan 0.000 0.431 206 V N -0.199 119.589 119.914 -0.211 0.000 2.453 206 V HA -0.230 3.890 4.120 0.000 0.000 0.247 206 V C 2.378 178.138 176.094 -0.557 0.000 1.048 206 V CA 1.841 63.864 62.300 -0.461 0.000 1.049 206 V CB -0.541 30.857 31.823 -0.709 0.000 0.672 206 V HN 0.469 nan 8.190 nan 0.000 0.457 207 E N 0.159 120.099 120.200 -0.433 0.000 2.058 207 E HA -0.264 4.086 4.350 0.000 0.000 0.194 207 E C 1.981 178.552 176.600 -0.048 0.000 0.997 207 E CA 1.709 57.939 56.400 -0.284 0.000 0.801 207 E CB -0.184 29.411 29.700 -0.176 0.000 0.746 207 E HN 0.577 nan 8.360 nan 0.000 0.450 208 D N 0.347 120.721 120.400 -0.043 0.000 2.144 208 D HA -0.135 4.505 4.640 0.000 0.000 0.199 208 D C 1.872 178.191 176.300 0.031 0.000 0.984 208 D CA 0.508 54.519 54.000 0.019 0.000 0.834 208 D CB -0.152 40.655 40.800 0.012 0.000 0.955 208 D HN 0.049 nan 8.370 nan 0.000 0.465 209 L N -0.290 120.924 121.223 -0.015 0.000 2.027 209 L HA -0.100 4.240 4.340 0.000 0.000 0.206 209 L C 1.928 178.870 176.870 0.119 0.000 1.074 209 L CA 1.380 56.218 54.840 -0.004 0.000 0.745 209 L CB -0.426 41.565 42.059 -0.113 0.000 0.898 209 L HN -0.112 nan 8.230 nan 0.000 0.433 210 F N 0.091 119.971 119.950 -0.117 0.000 2.134 210 F HA -0.107 4.420 4.527 0.000 0.000 0.299 210 F C 2.564 178.377 175.800 0.021 0.000 1.097 210 F CA 0.757 58.720 58.000 -0.060 0.000 1.264 210 F CB -1.556 37.435 39.000 -0.015 0.000 1.001 210 F HN 0.217 nan 8.300 nan 0.000 0.479 211 A N -0.108 122.867 122.820 0.260 0.000 1.877 211 A HA -0.206 4.114 4.320 0.000 0.000 0.216 211 A C 2.122 179.763 177.584 0.094 0.000 1.186 211 A CA 1.760 53.902 52.037 0.175 0.000 0.620 211 A CB -0.852 18.247 19.000 0.164 0.000 0.822 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 E N -0.830 119.414 120.200 0.072 0.000 2.204 212 E HA -0.125 4.225 4.350 0.000 0.000 0.195 212 E C 1.645 178.254 176.600 0.016 0.000 0.990 212 E CA 1.014 57.442 56.400 0.047 0.000 0.821 212 E CB -0.041 29.687 29.700 0.046 0.000 0.750 212 E HN 0.518 nan 8.360 nan 0.000 0.477 213 R N 0.095 120.562 120.500 -0.055 0.000 2.509 213 R HA 0.137 4.477 4.340 0.000 0.000 0.300 213 R C -0.143 176.033 176.300 -0.207 0.000 0.985 213 R CA -0.112 55.843 56.100 -0.243 0.000 1.092 213 R CB 0.289 30.221 30.300 -0.614 0.000 1.237 213 R HN -0.006 nan 8.270 nan 0.000 0.546 214 N N 1.239 119.909 118.700 -0.049 0.000 2.727 214 N HA -0.159 4.581 4.740 0.000 0.000 0.251 214 N C -1.228 174.256 175.510 -0.043 0.000 1.040 214 N CA 0.514 53.563 53.050 -0.001 0.000 0.712 214 N CB -0.494 38.019 38.487 0.042 0.000 0.912 214 N HN 0.153 nan 8.380 nan 0.000 0.545 215 I N 0.718 121.233 120.570 -0.090 0.000 2.328 215 I HA 0.252 4.422 4.170 0.000 0.000 0.287 215 I C 0.521 176.655 176.117 0.027 0.000 1.012 215 I CA -0.621 60.563 61.300 -0.194 0.000 1.195 215 I CB 0.841 38.397 38.000 -0.740 0.000 1.350 215 I HN 0.112 nan 8.210 nan 0.000 0.464 216 D N 7.413 127.843 120.400 0.049 0.000 2.357 216 D HA 0.332 4.972 4.640 0.000 0.000 0.242 216 D C -0.301 176.142 176.300 0.239 0.000 1.153 216 D CA 0.440 54.485 54.000 0.075 0.000 0.918 216 D CB 1.453 42.251 40.800 -0.002 0.000 1.181 216 D HN 0.520 nan 8.370 nan 0.000 0.435 217 W N -0.014 121.358 121.300 0.120 0.000 3.213 217 W HA 0.601 5.261 4.660 0.000 0.000 0.318 217 W C -1.938 174.636 176.519 0.092 0.000 1.248 217 W CA -0.949 56.508 57.345 0.187 0.000 1.187 217 W CB 0.343 30.029 29.460 0.376 0.000 1.403 217 W HN 0.113 nan 8.180 nan 0.000 0.556 218 I N 2.505 123.290 120.570 0.358 0.000 2.500 218 I HA 0.579 4.749 4.170 0.000 0.000 0.286 218 I C -0.021 176.241 176.117 0.241 0.000 1.063 218 I CA -0.650 60.724 61.300 0.123 0.000 1.062 218 I CB 1.648 39.508 38.000 -0.232 0.000 1.223 218 I HN 0.588 nan 8.210 nan 0.000 0.435 219 A N 3.988 127.005 122.820 0.327 0.000 2.313 219 A HA 0.719 5.039 4.320 0.000 0.000 0.323 219 A C 0.491 178.138 177.584 0.104 0.000 1.133 219 A CA -0.449 51.721 52.037 0.222 0.000 0.847 219 A CB 0.914 20.071 19.000 0.261 0.000 1.308 219 A HN 0.798 nan 8.150 nan 0.000 0.475 220 N N -2.069 116.654 118.700 0.038 0.000 2.754 220 N HA -0.157 4.583 4.740 0.000 0.000 0.248 220 N C -0.452 175.081 175.510 0.038 0.000 1.093 220 N CA 1.207 54.266 53.050 0.016 0.000 0.699 220 N CB -1.624 36.886 38.487 0.038 0.000 1.016 220 N HN 1.613 nan 8.380 nan 0.000 0.552 221 V N -3.956 115.980 119.914 0.036 0.000 3.102 221 V HA 0.994 5.114 4.120 0.000 0.000 0.312 221 V C -0.001 176.139 176.094 0.078 0.000 1.135 221 V CA -0.650 61.700 62.300 0.083 0.000 1.022 221 V CB 2.182 34.057 31.823 0.088 0.000 1.056 221 V HN 0.291 nan 8.190 nan 0.000 0.436 222 A N 2.011 124.901 122.820 0.118 0.000 2.277 222 A HA 0.733 5.053 4.320 0.000 0.000 0.318 222 A C -0.289 177.349 177.584 0.090 0.000 1.339 222 A CA -0.592 51.490 52.037 0.075 0.000 0.875 222 A CB 0.621 19.653 19.000 0.052 0.000 1.158 222 A HN 1.247 nan 8.150 nan 0.000 0.514 223 V N 4.240 124.175 119.914 0.036 0.000 2.493 223 V HA 0.032 4.152 4.120 0.000 0.000 0.292 223 V C 0.898 176.950 176.094 -0.071 0.000 1.016 223 V CA 0.503 62.781 62.300 -0.036 0.000 1.097 223 V CB 0.547 32.227 31.823 -0.238 0.000 0.947 223 V HN 0.914 nan 8.190 nan 0.000 0.479 224 K N 3.182 123.550 120.400 -0.053 0.000 2.365 224 K HA 0.479 4.799 4.320 0.000 0.000 0.195 224 K C 0.375 176.923 176.600 -0.087 0.000 1.079 224 K CA 0.788 57.041 56.287 -0.058 0.000 0.979 224 K CB 1.107 33.586 32.500 -0.035 0.000 0.929 224 K HN 0.741 nan 8.250 nan 0.000 0.523 225 A N 0.878 123.631 122.820 -0.112 0.000 2.566 225 A HA 0.682 5.002 4.320 0.000 0.000 0.297 225 A C -1.408 176.083 177.584 -0.155 0.000 1.059 225 A CA -0.652 51.315 52.037 -0.117 0.000 0.691 225 A CB 1.058 20.010 19.000 -0.080 0.000 1.282 225 A HN 0.069 nan 8.150 nan 0.000 0.401 226 I N 2.022 122.496 120.570 -0.160 0.000 2.410 226 I HA 0.346 4.516 4.170 0.000 0.000 0.286 226 I C 0.050 176.108 176.117 -0.097 0.000 1.009 226 I CA -0.023 61.185 61.300 -0.154 0.000 1.111 226 I CB 1.810 39.686 38.000 -0.207 0.000 1.262 226 I HN 0.730 nan 8.210 nan 0.000 0.443 227 E N 6.739 126.898 120.200 -0.069 0.000 2.239 227 E HA 0.329 4.679 4.350 0.000 0.000 0.261 227 E C -1.800 174.775 176.600 -0.043 0.000 1.016 227 E CA -1.751 54.618 56.400 -0.052 0.000 0.882 227 E CB 1.017 30.693 29.700 -0.040 0.000 1.190 227 E HN 0.288 nan 8.360 nan 0.000 0.415 228 P HA -0.131 nan 4.420 nan 0.000 0.225 228 P C 0.405 177.698 177.300 -0.011 0.000 1.148 228 P CA 1.202 64.286 63.100 -0.026 0.000 0.779 228 P CB 0.281 31.968 31.700 -0.023 0.000 0.780 229 D N -0.962 119.433 120.400 -0.009 0.000 2.422 229 D HA 0.042 4.682 4.640 0.000 0.000 0.218 229 D C 0.467 176.774 176.300 0.012 0.000 1.047 229 D CA 0.638 54.639 54.000 0.002 0.000 0.885 229 D CB 0.536 41.334 40.800 -0.003 0.000 1.035 229 D HN 0.193 nan 8.370 nan 0.000 0.502 230 K N -1.575 118.829 120.400 0.007 0.000 2.642 230 K HA 0.430 4.750 4.320 0.000 0.000 0.290 230 K C -1.599 175.008 176.600 0.012 0.000 1.006 230 K CA -0.906 55.394 56.287 0.021 0.000 0.869 230 K CB 1.347 33.857 32.500 0.016 0.000 1.499 230 K HN -0.253 nan 8.250 nan 0.000 0.403 231 V N 2.001 121.942 119.914 0.045 0.000 2.459 231 V HA 0.464 4.584 4.120 0.000 0.000 0.295 231 V C -0.389 175.745 176.094 0.066 0.000 1.029 231 V CA -0.763 61.554 62.300 0.028 0.000 0.874 231 V CB 1.333 33.198 31.823 0.070 0.000 0.985 231 V HN 0.580 nan 8.190 nan 0.000 0.438 232 I N 6.005 126.581 120.570 0.009 0.000 2.362 232 I HA 0.507 4.677 4.170 0.000 0.000 0.289 232 I C -0.734 175.413 176.117 0.049 0.000 0.994 232 I CA -0.602 60.690 61.300 -0.012 0.000 1.158 232 I CB 1.145 39.108 38.000 -0.061 0.000 1.315 232 I HN 0.743 nan 8.210 nan 0.000 0.451 233 Y N 3.084 123.388 120.300 0.008 0.000 2.570 233 Y HA 0.725 5.275 4.550 0.000 0.000 0.345 233 Y C -0.833 175.109 175.900 0.071 0.000 1.014 233 Y CA -1.302 56.811 58.100 0.021 0.000 1.063 233 Y CB 1.184 39.665 38.460 0.035 0.000 1.272 233 Y HN 0.491 nan 8.280 nan 0.000 0.477 234 E N 2.086 122.405 120.200 0.197 0.000 2.187 234 E HA 0.240 4.590 4.350 0.000 0.000 0.268 234 E C -1.292 175.452 176.600 0.240 0.000 0.896 234 E CA -0.948 55.530 56.400 0.130 0.000 0.766 234 E CB 1.181 30.914 29.700 0.054 0.000 1.142 234 E HN 0.820 nan 8.360 nan 0.000 0.408 235 D N 2.925 123.482 120.400 0.261 0.000 2.447 235 D HA 0.002 4.642 4.640 0.000 0.000 0.265 235 D C 1.073 177.449 176.300 0.126 0.000 1.250 235 D CA -0.308 53.824 54.000 0.220 0.000 1.046 235 D CB 0.590 41.533 40.800 0.238 0.000 1.095 235 D HN 0.456 nan 8.370 nan 0.000 0.555 236 L N -0.695 120.586 121.223 0.097 0.000 2.465 236 L HA 0.021 4.361 4.340 0.000 0.000 0.224 236 L C 1.474 178.376 176.870 0.052 0.000 1.145 236 L CA 0.699 55.576 54.840 0.063 0.000 0.834 236 L CB -0.652 41.437 42.059 0.050 0.000 0.944 236 L HN 0.385 nan 8.230 nan 0.000 0.451 237 N N -0.417 118.321 118.700 0.063 0.000 2.461 237 N HA 0.022 4.762 4.740 0.000 0.000 0.188 237 N C 1.289 176.818 175.510 0.031 0.000 1.134 237 N CA 0.530 53.608 53.050 0.046 0.000 0.878 237 N CB 0.326 38.845 38.487 0.054 0.000 0.972 237 N HN 0.361 nan 8.380 nan 0.000 0.456 238 G N 0.708 109.529 108.800 0.035 0.000 2.176 238 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 238 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 238 G C -0.351 174.539 174.900 -0.018 0.000 0.979 238 G CA -0.408 44.699 45.100 0.011 0.000 0.641 238 G HN 0.272 nan 8.290 nan 0.000 0.530 239 N N 1.819 120.511 118.700 -0.014 0.000 2.497 239 N HA 0.427 5.167 4.740 0.000 0.000 0.271 239 N C 0.622 175.999 175.510 -0.223 0.000 1.142 239 N CA 0.863 53.841 53.050 -0.121 0.000 0.965 239 N CB 1.169 39.589 38.487 -0.110 0.000 1.077 239 N HN 0.562 nan 8.380 nan 0.000 0.462 240 T N -0.281 114.076 114.554 -0.328 0.000 2.889 240 T HA 0.471 4.821 4.350 0.000 0.000 0.291 240 T C -0.258 174.041 174.700 -0.668 0.000 0.995 240 T CA -0.397 61.489 62.100 -0.356 0.000 1.092 240 T CB 0.709 69.441 68.868 -0.225 0.000 0.954 240 T HN 0.454 nan 8.240 nan 0.000 0.506 241 H N -0.319 118.436 119.070 -0.525 0.000 2.894 241 H HA 0.721 5.277 4.556 0.000 0.000 0.368 241 H C -0.677 174.316 175.328 -0.558 0.000 1.181 241 H CA -0.895 54.777 56.048 -0.627 0.000 1.146 241 H CB 1.862 31.034 29.762 -0.984 0.000 1.839 241 H HN 0.817 nan 8.280 nan 0.000 0.557 242 E N 1.204 121.317 120.200 -0.145 0.000 2.272 242 E HA 0.572 4.922 4.350 0.000 0.000 0.269 242 E C -1.736 174.919 176.600 0.092 0.000 0.877 242 E CA -0.767 55.615 56.400 -0.029 0.000 0.755 242 E CB 2.359 32.037 29.700 -0.036 0.000 1.192 242 E HN 0.273 nan 8.360 nan 0.000 0.422 243 V N 5.578 125.577 119.914 0.143 0.000 2.638 243 V HA 0.481 4.601 4.120 0.000 0.000 0.306 243 V C -2.421 173.735 176.094 0.102 0.000 1.052 243 V CA -2.040 60.352 62.300 0.153 0.000 0.885 243 V CB 2.368 34.327 31.823 0.228 0.000 0.999 243 V HN 0.637 nan 8.190 nan 0.000 0.424 244 P HA 0.472 nan 4.420 nan 0.000 0.275 244 P C -1.160 176.183 177.300 0.071 0.000 1.227 244 P CA -0.168 62.968 63.100 0.060 0.000 0.781 244 P CB 1.350 33.079 31.700 0.047 0.000 0.906 245 A N 2.411 125.269 122.820 0.064 0.000 2.465 245 A HA 0.375 4.695 4.320 0.000 0.000 0.292 245 A C 0.585 178.209 177.584 0.067 0.000 1.041 245 A CA -0.574 51.509 52.037 0.078 0.000 0.718 245 A CB 1.288 20.340 19.000 0.087 0.000 1.266 245 A HN 0.503 nan 8.150 nan 0.000 0.403 246 K N 1.485 121.940 120.400 0.092 0.000 2.276 246 K HA 0.299 4.619 4.320 0.000 0.000 0.198 246 K C -0.360 176.333 176.600 0.155 0.000 1.052 246 K CA 0.650 56.993 56.287 0.095 0.000 0.984 246 K CB 0.211 32.760 32.500 0.082 0.000 0.836 246 K HN 0.614 nan 8.250 nan 0.000 0.490 247 F N 1.309 121.271 119.950 0.020 0.000 2.547 247 F HA 0.354 4.881 4.527 0.000 0.000 0.316 247 F C -1.025 174.811 175.800 0.060 0.000 1.121 247 F CA -0.557 57.458 58.000 0.025 0.000 0.911 247 F CB 1.856 40.859 39.000 0.004 0.000 1.179 247 F HN -0.026 nan 8.300 nan 0.000 0.443 248 T N 4.471 118.595 114.554 -0.717 0.000 2.907 248 T HA 0.663 5.013 4.350 0.000 0.000 0.292 248 T C -1.168 173.078 174.700 -0.756 0.000 1.043 248 T CA -0.864 60.967 62.100 -0.449 0.000 1.003 248 T CB 1.884 70.755 68.868 0.004 0.000 1.084 248 T HN 0.694 nan 8.240 nan 0.000 0.483 249 M N 2.905 122.263 119.600 -0.402 0.000 2.149 249 M HA 0.529 5.009 4.480 0.000 0.000 0.273 249 M C -2.460 173.582 176.300 -0.430 0.000 0.972 249 M CA -1.047 54.019 55.300 -0.390 0.000 0.984 249 M CB 0.818 33.145 32.600 -0.457 0.000 1.699 249 M HN 0.820 nan 8.290 nan 0.000 0.462 250 F N 4.035 123.860 119.950 -0.210 0.000 2.508 250 F HA 0.588 5.115 4.527 0.000 0.000 0.325 250 F C 0.394 176.104 175.800 -0.149 0.000 1.090 250 F CA -0.728 57.170 58.000 -0.171 0.000 0.945 250 F CB 1.716 40.633 39.000 -0.138 0.000 1.156 250 F HN 0.382 nan 8.300 nan 0.000 0.463 251 M N 4.771 124.346 119.600 -0.041 0.000 2.228 251 M HA 0.241 4.721 4.480 0.000 0.000 0.351 251 M C -2.392 173.816 176.300 -0.155 0.000 1.233 251 M CA -2.310 52.915 55.300 -0.125 0.000 1.129 251 M CB -0.089 32.369 32.600 -0.237 0.000 1.604 251 M HN 0.197 nan 8.290 nan 0.000 0.457 252 P HA 0.255 nan 4.420 nan 0.000 0.278 252 P C -0.550 176.493 177.300 -0.429 0.000 1.258 252 P CA -0.480 62.368 63.100 -0.421 0.000 0.811 252 P CB 0.585 31.762 31.700 -0.873 0.000 1.063 253 S N 0.139 115.621 115.700 -0.364 0.000 2.645 253 S HA 0.573 5.043 4.470 0.000 0.000 0.266 253 S C -0.411 174.092 174.600 -0.162 0.000 1.258 253 S CA -0.354 57.613 58.200 -0.389 0.000 0.990 253 S CB -0.079 62.982 63.200 -0.231 0.000 0.967 253 S HN 0.198 nan 8.310 nan 0.000 0.556 254 F N 0.944 120.811 119.950 -0.140 0.000 2.480 254 F HA 0.574 5.101 4.527 0.000 0.000 0.329 254 F C 0.507 176.264 175.800 -0.072 0.000 1.091 254 F CA -1.133 56.801 58.000 -0.110 0.000 0.972 254 F CB 1.654 40.605 39.000 -0.083 0.000 1.150 254 F HN 0.853 nan 8.300 nan 0.000 0.467 255 Q N 0.719 120.605 119.800 0.142 0.000 2.633 255 Q HA 0.854 5.194 4.340 0.000 0.000 0.292 255 Q C -0.428 175.598 176.000 0.044 0.000 1.089 255 Q CA -1.349 54.498 55.803 0.073 0.000 0.811 255 Q CB 2.001 30.762 28.738 0.039 0.000 1.472 255 Q HN 0.735 nan 8.270 nan 0.000 0.464 256 G N 0.530 109.348 108.800 0.031 0.000 2.562 256 G HA2 0.557 4.517 3.960 0.000 0.000 0.275 256 G HA3 0.557 4.517 3.960 0.000 0.000 0.275 256 G C -2.430 172.475 174.900 0.009 0.000 1.196 256 G CA -1.220 43.889 45.100 0.015 0.000 0.908 256 G HN 0.577 nan 8.290 nan 0.000 0.524 257 P HA 0.286 nan 4.420 nan 0.000 0.281 257 P C 0.232 177.535 177.300 0.006 0.000 1.281 257 P CA -0.459 62.642 63.100 0.002 0.000 0.811 257 P CB 1.788 33.486 31.700 -0.004 0.000 1.154 258 E N -0.017 120.187 120.200 0.006 0.000 2.204 258 E HA -0.080 4.270 4.350 0.000 0.000 0.194 258 E C 1.735 178.337 176.600 0.003 0.000 0.989 258 E CA 0.687 57.090 56.400 0.006 0.000 0.824 258 E CB -0.873 28.831 29.700 0.007 0.000 0.756 258 E HN 0.170 nan 8.360 nan 0.000 0.477 259 V N 0.732 120.646 119.914 0.001 0.000 2.407 259 V HA -0.216 3.904 4.120 0.000 0.000 0.248 259 V C 2.224 178.316 176.094 -0.003 0.000 1.055 259 V CA 1.374 63.673 62.300 -0.002 0.000 1.049 259 V CB -0.144 31.676 31.823 -0.005 0.000 0.662 259 V HN 0.041 nan 8.190 nan 0.000 0.455 260 V N 0.475 120.389 119.914 -0.000 0.000 2.307 260 V HA -0.150 3.970 4.120 0.000 0.000 0.245 260 V C 2.849 178.946 176.094 0.006 0.000 1.045 260 V CA 1.934 64.235 62.300 0.002 0.000 1.024 260 V CB -1.274 30.554 31.823 0.008 0.000 0.651 260 V HN 0.637 nan 8.190 nan 0.000 0.449 261 A N 0.916 123.741 122.820 0.008 0.000 1.986 261 A HA -0.264 4.056 4.320 0.000 0.000 0.220 261 A C 2.510 180.099 177.584 0.008 0.000 1.171 261 A CA 2.436 54.479 52.037 0.010 0.000 0.640 261 A CB -0.813 18.193 19.000 0.010 0.000 0.811 261 A HN 0.727 nan 8.150 nan 0.000 0.451 262 S N -0.333 115.369 115.700 0.003 0.000 2.447 262 S HA 0.152 4.622 4.470 0.000 0.000 0.233 262 S C 1.761 176.358 174.600 -0.005 0.000 1.006 262 S CA 1.077 59.277 58.200 0.000 0.000 0.957 262 S CB -0.447 62.752 63.200 -0.002 0.000 0.773 262 S HN 0.943 nan 8.310 nan 0.000 0.507 263 A N 1.038 123.852 122.820 -0.009 0.000 2.208 263 A HA 0.568 4.888 4.320 0.000 0.000 0.209 263 A C 1.353 178.940 177.584 0.005 0.000 1.161 263 A CA 0.485 52.505 52.037 -0.028 0.000 0.782 263 A CB -1.108 17.864 19.000 -0.046 0.000 0.816 263 A HN 1.616 nan 8.150 nan 0.000 0.477 264 G N 0.140 108.954 108.800 0.023 0.000 2.710 264 G HA2 -0.081 3.879 3.960 0.000 0.000 0.668 264 G HA3 -0.081 3.879 3.960 0.000 0.000 0.668 264 G C -0.081 174.851 174.900 0.053 0.000 1.320 264 G CA 0.212 45.338 45.100 0.043 0.000 0.860 264 G HN 0.679 nan 8.290 nan 0.000 0.538 265 D N -0.443 119.987 120.400 0.050 0.000 2.363 265 D HA 0.045 4.685 4.640 0.000 0.000 0.226 265 D C 1.718 178.045 176.300 0.045 0.000 1.020 265 D CA 1.061 55.084 54.000 0.039 0.000 0.892 265 D CB 0.170 40.985 40.800 0.026 0.000 0.900 265 D HN 0.365 nan 8.370 nan 0.000 0.531 266 K N 0.119 120.565 120.400 0.077 0.000 2.365 266 K HA 0.122 4.442 4.320 0.000 0.000 0.197 266 K C 1.571 178.232 176.600 0.102 0.000 1.042 266 K CA 0.244 56.578 56.287 0.078 0.000 0.987 266 K CB 0.564 33.120 32.500 0.092 0.000 0.779 266 K HN 0.226 nan 8.250 nan 0.000 0.484 267 V N 0.281 120.261 119.914 0.109 0.000 3.013 267 V HA 0.210 4.330 4.120 0.000 0.000 0.238 267 V C 0.708 176.827 176.094 0.043 0.000 1.161 267 V CA 0.366 62.716 62.300 0.084 0.000 1.170 267 V CB 0.231 32.099 31.823 0.075 0.000 0.917 267 V HN 0.076 nan 8.190 nan 0.000 0.478 268 A N 1.998 124.840 122.820 0.036 0.000 2.269 268 A HA 0.383 4.703 4.320 0.000 0.000 0.302 268 A C 0.209 177.806 177.584 0.021 0.000 1.266 268 A CA -0.213 51.839 52.037 0.025 0.000 0.894 268 A CB -0.166 18.846 19.000 0.021 0.000 1.147 268 A HN 0.360 nan 8.150 nan 0.000 0.537 269 N N 3.672 122.382 118.700 0.017 0.000 2.411 269 N HA 0.017 4.757 4.740 0.000 0.000 0.265 269 N C -1.695 173.823 175.510 0.013 0.000 1.266 269 N CA -1.139 51.918 53.050 0.013 0.000 0.889 269 N CB 1.005 39.499 38.487 0.012 0.000 1.069 269 N HN 0.236 nan 8.380 nan 0.000 0.476 270 P HA -0.119 nan 4.420 nan 0.000 0.216 270 P C 0.797 178.103 177.300 0.010 0.000 1.153 270 P CA 1.705 64.811 63.100 0.011 0.000 0.858 270 P CB 0.077 31.782 31.700 0.008 0.000 0.789 271 A N -0.157 122.669 122.820 0.010 0.000 1.969 271 A HA -0.165 4.155 4.320 0.000 0.000 0.218 271 A C 1.580 179.172 177.584 0.013 0.000 1.169 271 A CA 2.092 54.135 52.037 0.010 0.000 0.635 271 A CB -1.054 17.952 19.000 0.009 0.000 0.810 271 A HN 0.406 nan 8.150 nan 0.000 0.445 272 N N -4.004 114.706 118.700 0.017 0.000 2.082 272 N HA 0.103 4.843 4.740 0.000 0.000 0.228 272 N C 0.203 175.728 175.510 0.025 0.000 1.341 272 N CA 0.378 53.442 53.050 0.023 0.000 0.873 272 N CB 0.046 38.551 38.487 0.031 0.000 1.137 272 N HN 0.290 nan 8.380 nan 0.000 0.505 273 K N -0.466 119.947 120.400 0.021 0.000 3.341 273 K HA -0.175 4.145 4.320 0.000 0.000 0.305 273 K C -0.548 176.065 176.600 0.022 0.000 1.270 273 K CA 0.855 57.154 56.287 0.020 0.000 0.897 273 K CB -1.539 30.971 32.500 0.018 0.000 1.264 273 K HN 0.395 nan 8.250 nan 0.000 0.468 274 M N 0.643 120.259 119.600 0.027 0.000 2.227 274 M HA 0.177 4.657 4.480 0.000 0.000 0.316 274 M C 0.614 176.930 176.300 0.027 0.000 1.144 274 M CA -0.586 54.733 55.300 0.032 0.000 1.121 274 M CB 1.031 33.658 32.600 0.044 0.000 1.440 274 M HN -0.172 nan 8.290 nan 0.000 0.473 275 V N 2.929 122.863 119.914 0.032 0.000 2.479 275 V HA 0.080 4.200 4.120 0.000 0.000 0.281 275 V C 0.232 176.331 176.094 0.008 0.000 1.031 275 V CA -0.095 62.222 62.300 0.028 0.000 1.038 275 V CB -0.307 31.544 31.823 0.046 0.000 0.981 275 V HN 0.559 nan 8.190 nan 0.000 0.478 276 I N 6.617 127.187 120.570 -0.001 0.000 2.505 276 I HA 0.232 4.402 4.170 0.000 0.000 0.287 276 I C 0.167 176.251 176.117 -0.055 0.000 1.104 276 I CA 0.377 61.661 61.300 -0.027 0.000 1.387 276 I CB 0.457 38.448 38.000 -0.015 0.000 1.404 276 I HN 0.573 nan 8.210 nan 0.000 0.528 277 V N 2.899 122.744 119.914 -0.116 0.000 3.040 277 V HA 0.649 4.769 4.120 0.000 0.000 0.312 277 V C -0.467 175.495 176.094 -0.221 0.000 1.115 277 V CA -0.964 61.228 62.300 -0.180 0.000 0.998 277 V CB 1.845 33.497 31.823 -0.285 0.000 1.042 277 V HN 0.774 nan 8.190 nan 0.000 0.433 278 N N 1.766 120.352 118.700 -0.191 0.000 2.593 278 N HA 0.411 5.151 4.740 0.000 0.000 0.304 278 N C 0.738 176.130 175.510 -0.197 0.000 1.296 278 N CA -0.596 52.364 53.050 -0.151 0.000 0.950 278 N CB 0.170 38.614 38.487 -0.071 0.000 1.127 278 N HN 0.613 nan 8.380 nan 0.000 0.587 279 R N -1.201 119.257 120.500 -0.070 0.000 2.152 279 R HA 0.028 4.368 4.340 0.000 0.000 0.232 279 R C 0.577 176.984 176.300 0.180 0.000 1.117 279 R CA 1.270 57.382 56.100 0.019 0.000 0.981 279 R CB -0.629 29.703 30.300 0.054 0.000 0.870 279 R HN 0.514 nan 8.270 nan 0.000 0.451 280 c N -0.160 118.549 118.600 0.181 0.000 2.693 280 c HA 0.265 4.835 4.570 0.000 0.000 0.286 280 c C -0.119 174.264 174.090 0.488 0.000 1.277 280 c CA -0.738 55.787 56.329 0.327 0.000 1.705 280 c CB -1.433 41.229 42.510 0.253 0.000 1.879 280 c HN 0.516 nan 8.230 nan 0.000 0.607 281 F N 0.872 120.923 119.950 0.169 0.000 3.093 281 F HA -0.205 4.322 4.527 0.000 0.000 0.287 281 F C 0.636 176.574 175.800 0.230 0.000 0.882 281 F CA 1.227 59.339 58.000 0.186 0.000 1.063 281 F CB -1.609 37.504 39.000 0.188 0.000 1.097 281 F HN 0.500 nan 8.300 nan 0.000 0.604 282 Q N 0.629 120.503 119.800 0.122 0.000 2.274 282 Q HA 0.405 4.745 4.340 0.000 0.000 0.260 282 Q C 0.051 175.933 176.000 -0.196 0.000 0.974 282 Q CA -1.017 54.633 55.803 -0.255 0.000 0.876 282 Q CB 1.415 29.971 28.738 -0.303 0.000 1.297 282 Q HN 0.243 nan 8.270 nan 0.000 0.446 283 N N 3.800 122.364 118.700 -0.227 0.000 2.483 283 N HA 0.067 4.807 4.740 0.000 0.000 0.264 283 N C -2.017 173.431 175.510 -0.104 0.000 1.197 283 N CA -1.052 51.935 53.050 -0.105 0.000 0.927 283 N CB 1.105 39.579 38.487 -0.022 0.000 1.065 283 N HN 0.410 nan 8.380 nan 0.000 0.461 284 P HA -0.068 nan 4.420 nan 0.000 0.218 284 P C 0.441 177.677 177.300 -0.107 0.000 1.149 284 P CA 1.295 64.346 63.100 -0.082 0.000 0.817 284 P CB 0.322 31.980 31.700 -0.070 0.000 0.785 285 T N -2.690 111.783 114.554 -0.134 0.000 2.953 285 T HA 0.039 4.389 4.350 0.000 0.000 0.247 285 T C 0.188 174.649 174.700 -0.399 0.000 1.029 285 T CA 0.806 62.731 62.100 -0.291 0.000 1.144 285 T CB -0.434 68.203 68.868 -0.385 0.000 0.870 285 T HN -0.018 nan 8.240 nan 0.000 0.446 286 Y N 2.103 122.374 120.300 -0.048 0.000 2.504 286 Y HA 0.382 4.932 4.550 0.000 0.000 0.339 286 Y C 1.231 177.078 175.900 -0.088 0.000 0.974 286 Y CA -0.804 57.272 58.100 -0.040 0.000 1.232 286 Y CB 0.688 39.144 38.460 -0.007 0.000 1.108 286 Y HN -0.060 nan 8.280 nan 0.000 0.509 287 K N 1.320 121.734 120.400 0.023 0.000 2.439 287 K HA -0.103 4.217 4.320 0.000 0.000 0.197 287 K C 0.942 177.506 176.600 -0.059 0.000 1.041 287 K CA 0.793 57.047 56.287 -0.054 0.000 0.970 287 K CB 0.121 32.624 32.500 0.006 0.000 0.773 287 K HN 0.658 nan 8.250 nan 0.000 0.479 288 N N 0.747 119.487 118.700 0.066 0.000 2.270 288 N HA 0.012 4.752 4.740 0.000 0.000 0.198 288 N C 0.105 175.743 175.510 0.214 0.000 1.117 288 N CA 0.056 53.237 53.050 0.218 0.000 0.845 288 N CB 0.160 38.687 38.487 0.066 0.000 0.980 288 N HN 0.076 nan 8.380 nan 0.000 0.486 289 I N 0.862 121.412 120.570 -0.033 0.000 2.354 289 I HA 0.370 4.540 4.170 0.000 0.000 0.292 289 I C -0.885 175.075 176.117 -0.261 0.000 0.989 289 I CA -0.796 60.483 61.300 -0.035 0.000 1.188 289 I CB 0.831 38.831 38.000 0.000 0.000 1.342 289 I HN -0.231 nan 8.210 nan 0.000 0.457 290 F N 2.877 122.874 119.950 0.078 0.000 2.577 290 F HA 0.723 5.250 4.527 0.000 0.000 0.318 290 F C 0.603 176.458 175.800 0.092 0.000 1.065 290 F CA -0.752 57.313 58.000 0.107 0.000 0.929 290 F CB 2.146 41.217 39.000 0.118 0.000 1.237 290 F HN 0.345 nan 8.300 nan 0.000 0.468 291 G N 0.805 109.796 108.800 0.318 0.000 2.461 291 G HA2 0.648 4.608 3.960 0.000 0.000 0.323 291 G HA3 0.648 4.608 3.960 0.000 0.000 0.323 291 G C -2.019 173.073 174.900 0.319 0.000 1.229 291 G CA -0.790 44.460 45.100 0.250 0.000 0.941 291 G HN 0.502 nan 8.290 nan 0.000 0.477 292 V N 1.349 121.376 119.914 0.190 0.000 2.686 292 V HA 0.925 5.045 4.120 0.000 0.000 0.306 292 V C 0.734 176.872 176.094 0.074 0.000 1.065 292 V CA 0.683 63.048 62.300 0.109 0.000 0.894 292 V CB 0.918 32.765 31.823 0.040 0.000 1.004 292 V HN 1.934 nan 8.190 nan 0.000 0.424 293 G N 3.300 112.130 108.800 0.051 0.000 2.472 293 G HA2 -0.084 3.876 3.960 0.000 0.000 0.205 293 G HA3 -0.084 3.876 3.960 0.000 0.000 0.205 293 G C 0.410 175.347 174.900 0.063 0.000 1.270 293 G CA -0.203 44.917 45.100 0.033 0.000 0.974 293 G HN 0.898 nan 8.290 nan 0.000 0.542 294 V N 0.210 120.133 119.914 0.015 0.000 2.594 294 V HA -0.100 4.020 4.120 0.000 0.000 0.253 294 V C 2.936 179.051 176.094 0.035 0.000 1.069 294 V CA 2.170 64.480 62.300 0.017 0.000 1.082 294 V CB -0.218 31.541 31.823 -0.108 0.000 0.680 294 V HN 1.042 nan 8.190 nan 0.000 0.469 295 V N 1.018 120.944 119.914 0.020 0.000 3.078 295 V HA -0.072 4.048 4.120 0.000 0.000 0.265 295 V C 1.444 177.581 176.094 0.071 0.000 1.122 295 V CA 1.473 63.791 62.300 0.030 0.000 1.141 295 V CB -0.725 31.107 31.823 0.016 0.000 0.735 295 V HN 0.806 nan 8.190 nan 0.000 0.498 296 T N 0.258 114.883 114.554 0.117 0.000 2.884 296 T HA 0.557 4.907 4.350 0.000 0.000 0.298 296 T C 0.051 174.807 174.700 0.094 0.000 0.998 296 T CA -0.033 62.150 62.100 0.138 0.000 1.124 296 T CB 1.384 70.428 68.868 0.293 0.000 0.931 296 T HN 0.500 nan 8.240 nan 0.000 0.531 297 A N 4.648 127.492 122.820 0.041 0.000 2.376 297 A HA 0.565 4.885 4.320 0.000 0.000 0.298 297 A C 0.159 177.744 177.584 0.002 0.000 1.271 297 A CA -0.739 51.313 52.037 0.024 0.000 0.926 297 A CB -0.668 18.335 19.000 0.006 0.000 1.141 297 A HN 0.902 nan 8.150 nan 0.000 0.539 298 I N 4.354 124.947 120.570 0.039 0.000 2.406 298 I HA 0.305 4.475 4.170 0.000 0.000 0.290 298 I C -2.184 173.956 176.117 0.038 0.000 0.999 298 I CA -2.179 59.142 61.300 0.035 0.000 1.124 298 I CB 2.114 40.168 38.000 0.091 0.000 1.289 298 I HN 0.426 nan 8.210 nan 0.000 0.441 299 P HA 0.151 nan 4.420 nan 0.000 0.269 299 P C -2.438 174.885 177.300 0.039 0.000 1.215 299 P CA -0.809 62.305 63.100 0.025 0.000 0.780 299 P CB -0.304 31.404 31.700 0.013 0.000 0.898 300 P HA 0.138 nan 4.420 nan 0.000 0.271 300 P C 0.733 178.062 177.300 0.049 0.000 1.218 300 P CA 0.039 63.172 63.100 0.054 0.000 0.780 300 P CB 0.812 32.544 31.700 0.055 0.000 0.901 301 I N 0.307 120.909 120.570 0.054 0.000 2.394 301 I HA -0.148 4.022 4.170 0.000 0.000 0.251 301 I C 1.156 177.299 176.117 0.044 0.000 1.136 301 I CA 1.427 62.750 61.300 0.037 0.000 1.425 301 I CB -0.102 37.907 38.000 0.015 0.000 1.079 301 I HN 0.535 nan 8.210 nan 0.000 0.425 302 E N 0.311 120.552 120.200 0.067 0.000 2.372 302 E HA 0.266 4.616 4.350 0.000 0.000 0.279 302 E C -0.819 175.814 176.600 0.056 0.000 0.946 302 E CA -0.957 55.483 56.400 0.067 0.000 0.769 302 E CB 1.338 31.093 29.700 0.091 0.000 1.230 302 E HN -0.100 nan 8.360 nan 0.000 0.442 303 K N 2.437 122.858 120.400 0.035 0.000 2.278 303 K HA 0.118 4.438 4.320 0.000 0.000 0.289 303 K C -0.433 176.169 176.600 0.002 0.000 1.080 303 K CA -0.004 56.295 56.287 0.018 0.000 0.934 303 K CB 0.233 32.742 32.500 0.015 0.000 1.093 303 K HN 0.641 nan 8.250 nan 0.000 0.459 304 T N 1.812 116.349 114.554 -0.027 0.000 2.899 304 T HA 0.242 4.592 4.350 0.000 0.000 0.284 304 T C -1.742 172.925 174.700 -0.055 0.000 1.004 304 T CA -1.813 60.238 62.100 -0.082 0.000 1.043 304 T CB 1.210 69.948 68.868 -0.217 0.000 1.013 304 T HN 0.302 nan 8.240 nan 0.000 0.518 305 P HA 0.038 nan 4.420 nan 0.000 0.216 305 P C 0.176 177.464 177.300 -0.019 0.000 1.153 305 P CA 0.831 63.917 63.100 -0.023 0.000 0.858 305 P CB 0.036 31.728 31.700 -0.014 0.000 0.789 306 I N -0.066 120.482 120.570 -0.035 0.000 2.321 306 I HA 0.257 4.427 4.170 0.000 0.000 0.291 306 I C -2.415 173.688 176.117 -0.024 0.000 0.998 306 I CA -3.784 57.505 61.300 -0.018 0.000 1.227 306 I CB 0.645 38.641 38.000 -0.007 0.000 1.368 306 I HN -0.243 nan 8.210 nan 0.000 0.466 307 P HA 0.087 nan 4.420 nan 0.000 0.264 307 P C -0.201 177.114 177.300 0.025 0.000 1.193 307 P CA 0.369 63.469 63.100 0.001 0.000 0.763 307 P CB 0.432 32.133 31.700 0.002 0.000 0.810 308 T N 0.118 114.699 114.554 0.044 0.000 2.883 308 T HA 0.812 5.162 4.350 0.000 0.000 0.296 308 T C -0.160 174.609 174.700 0.116 0.000 1.117 308 T CA -0.891 61.289 62.100 0.133 0.000 1.006 308 T CB 2.047 71.034 68.868 0.199 0.000 1.191 308 T HN 0.341 nan 8.240 nan 0.000 0.508 309 G N -0.544 108.340 108.800 0.140 0.000 2.788 309 G HA2 0.639 4.599 3.960 0.000 0.000 0.293 309 G HA3 0.639 4.599 3.960 0.000 0.000 0.293 309 G C -1.179 173.810 174.900 0.148 0.000 1.305 309 G CA -0.810 44.350 45.100 0.099 0.000 1.005 309 G HN 0.910 nan 8.290 nan 0.000 0.496 310 V N 2.198 122.180 119.914 0.113 0.000 2.498 310 V HA 0.484 4.604 4.120 0.000 0.000 0.279 310 V C -1.772 174.393 176.094 0.119 0.000 1.048 310 V CA -1.920 60.450 62.300 0.117 0.000 0.967 310 V CB 1.568 33.446 31.823 0.091 0.000 0.988 310 V HN 0.595 nan 8.190 nan 0.000 0.473 311 P HA 0.249 nan 4.420 nan 0.000 0.271 311 P C -1.474 175.881 177.300 0.093 0.000 1.218 311 P CA -0.444 62.723 63.100 0.111 0.000 0.780 311 P CB 0.648 32.404 31.700 0.093 0.000 0.901 312 K N 1.284 121.743 120.400 0.099 0.000 2.414 312 K HA 0.320 4.640 4.320 0.000 0.000 0.251 312 K C 0.555 177.171 176.600 0.027 0.000 1.037 312 K CA -0.391 55.937 56.287 0.069 0.000 0.980 312 K CB 0.507 33.057 32.500 0.084 0.000 1.280 312 K HN 0.449 nan 8.250 nan 0.000 0.451 313 T N -1.659 112.896 114.554 0.002 0.000 2.816 313 T HA 0.264 4.614 4.350 0.000 0.000 0.282 313 T C 1.562 176.237 174.700 -0.041 0.000 0.993 313 T CA -0.329 61.752 62.100 -0.032 0.000 0.994 313 T CB 1.424 70.263 68.868 -0.049 0.000 1.025 313 T HN 0.447 nan 8.240 nan 0.000 0.529 314 G N 0.301 109.060 108.800 -0.068 0.000 2.476 314 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 314 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 314 G C 1.447 176.346 174.900 -0.001 0.000 1.164 314 G CA 1.219 46.281 45.100 -0.063 0.000 0.768 314 G HN 0.847 nan 8.290 nan 0.000 0.560 315 M N -0.229 119.374 119.600 0.004 0.000 2.117 315 M HA 0.019 4.499 4.480 0.000 0.000 0.262 315 M C 2.609 178.924 176.300 0.026 0.000 1.065 315 M CA 1.527 56.851 55.300 0.041 0.000 1.114 315 M CB -0.172 32.455 32.600 0.045 0.000 1.361 315 M HN 0.264 nan 8.290 nan 0.000 0.408 316 M N 0.114 119.714 119.600 0.001 0.000 2.108 316 M HA -0.217 4.263 4.480 0.000 0.000 0.261 316 M C 1.999 178.259 176.300 -0.067 0.000 1.066 316 M CA 1.745 57.032 55.300 -0.021 0.000 1.107 316 M CB -0.544 32.050 32.600 -0.009 0.000 1.356 316 M HN 0.345 nan 8.290 nan 0.000 0.406 317 I N -0.245 120.296 120.570 -0.047 0.000 2.353 317 I HA -0.225 3.945 4.170 0.000 0.000 0.248 317 I C 2.198 178.288 176.117 -0.044 0.000 1.119 317 I CA 1.231 62.494 61.300 -0.062 0.000 1.417 317 I CB -0.433 37.550 38.000 -0.028 0.000 1.078 317 I HN 0.322 nan 8.210 nan 0.000 0.421 318 E N 0.596 120.804 120.200 0.013 0.000 2.110 318 E HA -0.274 4.076 4.350 0.000 0.000 0.193 318 E C 2.213 178.811 176.600 -0.002 0.000 0.988 318 E CA 1.190 57.617 56.400 0.045 0.000 0.804 318 E CB -0.094 29.682 29.700 0.126 0.000 0.745 318 E HN 0.573 nan 8.360 nan 0.000 0.458 319 Q N 0.062 119.849 119.800 -0.020 0.000 2.079 319 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 319 Q C 2.214 178.146 176.000 -0.114 0.000 0.974 319 Q CA 1.226 57.005 55.803 -0.040 0.000 0.840 319 Q CB -0.099 28.626 28.738 -0.021 0.000 0.898 319 Q HN 0.318 nan 8.270 nan 0.000 0.430 320 M N 0.259 119.719 119.600 -0.233 0.000 2.080 320 M HA -0.227 4.253 4.480 0.000 0.000 0.260 320 M C 2.402 178.589 176.300 -0.189 0.000 1.068 320 M CA 1.687 56.744 55.300 -0.405 0.000 1.109 320 M CB -0.422 31.833 32.600 -0.574 0.000 1.342 320 M HN 0.275 nan 8.290 nan 0.000 0.405 321 A N 0.185 122.934 122.820 -0.118 0.000 1.908 321 A HA -0.190 4.130 4.320 0.000 0.000 0.218 321 A C 2.128 179.671 177.584 -0.068 0.000 1.181 321 A CA 1.814 53.806 52.037 -0.076 0.000 0.627 321 A CB -0.652 18.316 19.000 -0.054 0.000 0.818 321 A HN 0.483 nan 8.150 nan 0.000 0.445 322 M N -0.589 118.986 119.600 -0.042 0.000 2.086 322 M HA -0.148 4.332 4.480 0.000 0.000 0.261 322 M C 2.576 178.905 176.300 0.049 0.000 1.067 322 M CA 1.523 56.824 55.300 0.002 0.000 1.116 322 M CB -0.478 32.135 32.600 0.021 0.000 1.348 322 M HN 0.474 nan 8.290 nan 0.000 0.407 323 A N -0.132 122.700 122.820 0.020 0.000 1.877 323 A HA -0.113 4.207 4.320 0.000 0.000 0.216 323 A C 2.262 179.892 177.584 0.076 0.000 1.186 323 A CA 1.738 53.824 52.037 0.082 0.000 0.620 323 A CB -1.041 18.026 19.000 0.111 0.000 0.822 323 A HN 0.297 nan 8.150 nan 0.000 0.443 324 V N -0.207 119.699 119.914 -0.014 0.000 2.343 324 V HA -0.231 3.889 4.120 0.000 0.000 0.247 324 V C 3.066 178.962 176.094 -0.330 0.000 1.051 324 V CA 1.898 64.095 62.300 -0.171 0.000 1.036 324 V CB -1.177 30.575 31.823 -0.118 0.000 0.654 324 V HN 0.627 nan 8.190 nan 0.000 0.451 325 A N -1.124 121.561 122.820 -0.225 0.000 1.908 325 A HA -0.270 4.051 4.320 0.000 0.000 0.218 325 A C 2.133 179.549 177.584 -0.281 0.000 1.181 325 A CA 1.912 53.786 52.037 -0.271 0.000 0.627 325 A CB -0.799 18.050 19.000 -0.251 0.000 0.818 325 A HN 0.666 nan 8.150 nan 0.000 0.445 326 H N -0.296 118.680 119.070 -0.157 0.000 2.357 326 H HA -0.083 4.473 4.556 0.000 0.000 0.301 326 H C 2.015 177.343 175.328 0.000 0.000 1.082 326 H CA 1.651 57.641 56.048 -0.096 0.000 1.342 326 H CB -0.312 29.321 29.762 -0.215 0.000 1.389 326 H HN 0.660 nan 8.280 nan 0.000 0.511 327 N N 0.291 119.058 118.700 0.111 0.000 2.120 327 N HA -0.112 4.628 4.740 0.000 0.000 0.188 327 N C 1.997 177.465 175.510 -0.070 0.000 1.024 327 N CA 0.831 53.937 53.050 0.092 0.000 0.852 327 N CB 0.060 38.632 38.487 0.142 0.000 1.003 327 N HN 0.203 nan 8.380 nan 0.000 0.424 328 I N 0.437 120.785 120.570 -0.370 0.000 2.202 328 I HA -0.222 3.948 4.170 0.000 0.000 0.242 328 I C 2.119 177.996 176.117 -0.401 0.000 1.091 328 I CA 0.836 61.816 61.300 -0.534 0.000 1.368 328 I CB -0.214 37.366 38.000 -0.700 0.000 1.058 328 I HN -0.010 nan 8.210 nan 0.000 0.410 329 V N 1.257 121.017 119.914 -0.257 0.000 2.295 329 V HA -0.285 3.835 4.120 0.000 0.000 0.246 329 V C 2.104 178.171 176.094 -0.045 0.000 1.049 329 V CA 2.014 64.223 62.300 -0.152 0.000 1.024 329 V CB -0.806 30.932 31.823 -0.143 0.000 0.648 329 V HN 0.447 nan 8.190 nan 0.000 0.447 330 N N -0.006 118.708 118.700 0.024 0.000 2.244 330 N HA -0.156 4.584 4.740 0.000 0.000 0.183 330 N C 1.581 177.142 175.510 0.086 0.000 1.016 330 N CA 1.569 54.670 53.050 0.086 0.000 0.866 330 N CB -0.411 38.167 38.487 0.152 0.000 0.980 330 N HN 0.637 nan 8.380 nan 0.000 0.430 331 D N 0.388 120.839 120.400 0.086 0.000 2.097 331 D HA -0.000 4.640 4.640 0.000 0.000 0.197 331 D C 1.923 178.322 176.300 0.166 0.000 0.984 331 D CA 0.737 54.834 54.000 0.161 0.000 0.826 331 D CB -0.011 40.960 40.800 0.286 0.000 0.973 331 D HN 0.154 nan 8.370 nan 0.000 0.460 332 I N -0.023 120.611 120.570 0.107 0.000 2.194 332 I HA -0.233 3.937 4.170 0.000 0.000 0.246 332 I C 2.043 178.218 176.117 0.098 0.000 1.093 332 I CA 1.164 62.541 61.300 0.130 0.000 1.355 332 I CB -0.211 37.818 38.000 0.048 0.000 1.046 332 I HN -0.001 nan 8.210 nan 0.000 0.413 333 R N 0.636 121.177 120.500 0.069 0.000 2.320 333 R HA 0.036 4.376 4.340 0.000 0.000 0.211 333 R C 0.368 176.709 176.300 0.067 0.000 0.931 333 R CA -0.013 56.124 56.100 0.062 0.000 1.071 333 R CB -0.220 30.110 30.300 0.050 0.000 1.025 333 R HN 0.249 nan 8.270 nan 0.000 0.495 334 N N 1.626 120.374 118.700 0.080 0.000 2.727 334 N HA -0.217 4.523 4.740 0.000 0.000 0.249 334 N C -1.364 174.185 175.510 0.065 0.000 1.048 334 N CA 0.417 53.511 53.050 0.074 0.000 0.714 334 N CB -1.168 37.357 38.487 0.064 0.000 0.959 334 N HN 0.218 nan 8.380 nan 0.000 0.544 335 N N 0.544 119.287 118.700 0.071 0.000 2.437 335 N HA 0.336 5.076 4.740 0.000 0.000 0.259 335 N C -1.795 173.753 175.510 0.063 0.000 0.983 335 N CA -1.908 51.182 53.050 0.066 0.000 0.937 335 N CB 1.188 39.724 38.487 0.081 0.000 1.122 335 N HN 0.097 nan 8.380 nan 0.000 0.499 336 P HA 0.048 nan 4.420 nan 0.000 0.242 336 P C -0.553 176.745 177.300 -0.002 0.000 1.197 336 P CA 0.206 63.324 63.100 0.030 0.000 0.765 336 P CB 0.305 32.017 31.700 0.020 0.000 0.936 337 D N 1.551 121.938 120.400 -0.023 0.000 2.458 337 D HA 0.133 4.773 4.640 0.000 0.000 0.243 337 D C 0.519 176.721 176.300 -0.164 0.000 1.146 337 D CA 0.835 54.754 54.000 -0.135 0.000 0.877 337 D CB 0.600 41.315 40.800 -0.142 0.000 1.176 337 D HN -0.038 nan 8.370 nan 0.000 0.461 338 K N 2.279 122.514 120.400 -0.276 0.000 2.426 338 K HA 0.394 4.714 4.320 0.000 0.000 0.251 338 K C -0.951 175.450 176.600 -0.332 0.000 0.941 338 K CA -0.764 55.430 56.287 -0.155 0.000 0.808 338 K CB 1.720 34.228 32.500 0.014 0.000 1.265 338 K HN 0.342 nan 8.250 nan 0.000 0.432 339 Y N -0.288 120.064 120.300 0.087 0.000 2.429 339 Y HA 0.563 5.113 4.550 0.000 0.000 0.342 339 Y C 0.163 176.132 175.900 0.116 0.000 1.004 339 Y CA -0.994 57.147 58.100 0.069 0.000 1.075 339 Y CB 2.214 40.689 38.460 0.026 0.000 1.214 339 Y HN 0.620 nan 8.280 nan 0.000 0.455 340 A N 4.421 127.393 122.820 0.254 0.000 2.324 340 A HA 0.729 5.049 4.320 0.000 0.000 0.330 340 A C -2.800 174.902 177.584 0.198 0.000 1.165 340 A CA -2.103 50.078 52.037 0.240 0.000 0.813 340 A CB 0.678 19.791 19.000 0.190 0.000 1.197 340 A HN 0.430 nan 8.150 nan 0.000 0.484 341 P HA 0.155 nan 4.420 nan 0.000 0.275 341 P C 0.345 177.702 177.300 0.096 0.000 1.228 341 P CA -0.244 62.896 63.100 0.067 0.000 0.786 341 P CB 1.051 32.701 31.700 -0.083 0.000 0.927 342 R N 3.865 124.414 120.500 0.083 0.000 2.105 342 R HA -0.050 4.290 4.340 0.000 0.000 0.239 342 R C 0.889 177.232 176.300 0.071 0.000 1.135 342 R CA 1.150 57.302 56.100 0.087 0.000 0.967 342 R CB -1.421 28.940 30.300 0.100 0.000 0.861 342 R HN 0.524 nan 8.270 nan 0.000 0.442 343 L N 1.425 122.679 121.223 0.051 0.000 3.597 343 L HA -0.249 4.091 4.340 0.000 0.000 0.440 343 L C -0.330 176.553 176.870 0.023 0.000 1.277 343 L CA 0.409 55.272 54.840 0.039 0.000 0.852 343 L CB -2.396 39.709 42.059 0.077 0.000 1.708 343 L HN 0.410 nan 8.230 nan 0.000 0.885 344 S N -1.021 114.697 115.700 0.030 0.000 2.693 344 S HA 0.890 5.360 4.470 0.000 0.000 0.276 344 S C 0.144 174.755 174.600 0.020 0.000 1.192 344 S CA -0.155 58.043 58.200 -0.003 0.000 0.994 344 S CB 2.568 65.800 63.200 0.054 0.000 1.012 344 S HN 0.683 nan 8.310 nan 0.000 0.550 345 A N 0.876 123.687 122.820 -0.015 0.000 2.408 345 A HA 0.722 5.042 4.320 0.000 0.000 0.295 345 A C -0.559 177.094 177.584 0.114 0.000 1.040 345 A CA -0.856 51.193 52.037 0.021 0.000 0.707 345 A CB 0.645 19.616 19.000 -0.047 0.000 1.235 345 A HN 0.801 nan 8.150 nan 0.000 0.418 349 A N 3.868 126.633 122.820 -0.093 0.000 2.294 349 A HA 0.484 4.804 4.320 0.000 0.000 0.316 349 A C -0.437 176.869 177.584 -0.463 0.000 1.359 349 A CA -0.217 51.766 52.037 -0.091 0.000 0.956 349 A CB 0.332 19.433 19.000 0.168 0.000 1.155 349 A HN 0.622 nan 8.150 nan 0.000 0.544 350 D N 2.020 122.334 120.400 -0.143 0.000 2.348 350 D HA 0.325 4.965 4.640 0.000 0.000 0.253 350 D C -0.149 176.175 176.300 0.041 0.000 1.161 350 D CA -0.024 53.923 54.000 -0.089 0.000 0.876 350 D CB 0.219 41.165 40.800 0.244 0.000 1.160 350 D HN 0.347 nan 8.370 nan 0.000 0.459 351 F N 1.556 121.559 119.950 0.088 0.000 2.678 351 F HA 0.356 4.883 4.527 0.000 0.000 0.305 351 F C 1.808 177.613 175.800 0.008 0.000 1.090 351 F CA 0.045 58.095 58.000 0.083 0.000 1.272 351 F CB 0.386 39.439 39.000 0.089 0.000 1.060 351 F HN 0.604 nan 8.300 nan 0.000 0.576 352 G N 0.233 109.038 108.800 0.009 0.000 2.475 352 G HA2 -0.211 3.749 3.960 0.000 0.000 0.198 352 G HA3 -0.211 3.749 3.960 0.000 0.000 0.198 352 G C 0.954 175.230 174.900 -1.039 0.000 2.226 352 G CA 0.163 44.966 45.100 -0.494 0.000 1.626 352 G HN 0.231 nan 8.290 nan 0.000 0.534 353 E N 1.202 120.853 120.200 -0.916 0.000 2.465 353 E HA 0.235 4.585 4.350 0.000 0.000 0.209 353 E C -0.082 176.235 176.600 -0.473 0.000 0.951 353 E CA 0.840 56.754 56.400 -0.811 0.000 0.997 353 E CB 0.471 29.961 29.700 -0.349 0.000 1.025 353 E HN 0.618 nan 8.360 nan 0.000 0.500 354 D N -0.710 119.549 120.400 -0.233 0.000 2.614 354 D HA 0.657 5.297 4.640 0.000 0.000 0.264 354 D C -0.857 175.357 176.300 -0.144 0.000 1.092 354 D CA -1.007 52.941 54.000 -0.087 0.000 1.071 354 D CB 1.264 42.094 40.800 0.050 0.000 1.443 354 D HN -0.002 nan 8.370 nan 0.000 0.528 355 A N -1.160 121.478 122.820 -0.303 0.000 2.612 355 A HA 0.729 5.049 4.320 0.000 0.000 0.293 355 A C -0.474 176.683 177.584 -0.712 0.000 1.075 355 A CA -0.519 51.063 52.037 -0.758 0.000 0.680 355 A CB 1.434 20.146 19.000 -0.480 0.000 1.279 355 A HN 0.837 nan 8.150 nan 0.000 0.411 356 G N -0.202 108.030 108.800 -0.947 0.000 2.332 356 G HA2 0.540 4.500 3.960 0.000 0.000 0.310 356 G HA3 0.540 4.500 3.960 0.000 0.000 0.310 356 G C -0.933 173.651 174.900 -0.527 0.000 1.123 356 G CA -0.268 44.550 45.100 -0.470 0.000 0.873 356 G HN 0.884 nan 8.290 nan 0.000 0.460 357 F N 3.288 122.798 119.950 -0.733 0.000 2.411 357 F HA 0.717 5.244 4.527 0.000 0.000 0.352 357 F C -1.221 174.192 175.800 -0.644 0.000 1.123 357 F CA -1.428 56.260 58.000 -0.520 0.000 1.044 357 F CB 0.904 39.710 39.000 -0.324 0.000 1.135 357 F HN 0.294 nan 8.300 nan 0.000 0.461 358 F N 7.140 126.754 119.950 -0.559 0.000 2.507 358 F HA 0.474 5.001 4.527 0.000 0.000 0.325 358 F C -1.019 174.486 175.800 -0.491 0.000 1.116 358 F CA -1.063 56.722 58.000 -0.358 0.000 0.930 358 F CB 1.745 40.595 39.000 -0.251 0.000 1.146 358 F HN 0.381 nan 8.300 nan 0.000 0.447 359 F N 2.436 122.262 119.950 -0.206 0.000 2.557 359 F HA 0.819 5.347 4.527 0.000 0.000 0.316 359 F C -1.295 174.502 175.800 -0.005 0.000 1.141 359 F CA -0.658 57.253 58.000 -0.147 0.000 0.922 359 F CB 1.240 40.223 39.000 -0.027 0.000 1.194 359 F HN 0.585 nan 8.300 nan 0.000 0.443 360 A N 4.566 127.004 122.820 -0.637 0.000 2.353 360 A HA 0.544 4.864 4.320 0.000 0.000 0.299 360 A C -1.979 175.177 177.584 -0.712 0.000 1.089 360 A CA -0.514 51.189 52.037 -0.556 0.000 0.736 360 A CB 1.320 20.179 19.000 -0.236 0.000 1.195 360 A HN 0.689 nan 8.150 nan 0.000 0.447 361 D N 3.526 123.545 120.400 -0.634 0.000 2.473 361 D HA 0.590 5.230 4.640 0.000 0.000 0.253 361 D C -2.807 173.401 176.300 -0.152 0.000 1.233 361 D CA -1.389 52.380 54.000 -0.385 0.000 0.908 361 D CB 2.329 42.914 40.800 -0.360 0.000 1.170 361 D HN 0.226 nan 8.370 nan 0.000 0.558 362 P HA 0.098 nan 4.420 nan 0.000 0.279 362 P C 0.970 178.209 177.300 -0.103 0.000 1.282 362 P CA -0.641 62.413 63.100 -0.077 0.000 0.788 362 P CB 0.911 32.605 31.700 -0.012 0.000 1.139 363 V N -0.451 119.418 119.914 -0.076 0.000 2.358 363 V HA -0.139 3.981 4.120 0.000 0.000 0.246 363 V C 1.284 177.353 176.094 -0.041 0.000 1.047 363 V CA 1.500 63.758 62.300 -0.069 0.000 1.035 363 V CB -0.900 30.898 31.823 -0.043 0.000 0.658 363 V HN 0.379 nan 8.190 nan 0.000 0.452 364 I N 2.145 122.708 120.570 -0.012 0.000 2.396 364 I HA 0.206 4.376 4.170 0.000 0.000 0.289 364 I C -2.196 173.916 176.117 -0.008 0.000 1.056 364 I CA -1.732 59.568 61.300 0.000 0.000 1.365 364 I CB 0.696 38.712 38.000 0.026 0.000 1.407 364 I HN 0.121 nan 8.210 nan 0.000 0.509 365 P HA 0.154 nan 4.420 nan 0.000 0.270 365 P C -2.438 174.862 177.300 -0.001 0.000 1.223 365 P CA -0.927 62.165 63.100 -0.012 0.000 0.785 365 P CB -0.293 31.399 31.700 -0.013 0.000 0.923 366 P HA 0.226 nan 4.420 nan 0.000 0.271 366 P C -0.405 176.889 177.300 -0.010 0.000 1.216 366 P CA 0.057 63.154 63.100 -0.004 0.000 0.776 366 P CB 0.624 32.325 31.700 0.002 0.000 0.881 367 R N 1.781 122.271 120.500 -0.018 0.000 2.428 367 R HA 0.197 4.537 4.340 0.000 0.000 0.294 367 R C 0.879 177.169 176.300 -0.016 0.000 1.000 367 R CA -0.542 55.539 56.100 -0.032 0.000 0.960 367 R CB 1.078 31.345 30.300 -0.055 0.000 1.076 367 R HN 0.440 nan 8.270 nan 0.000 0.475 368 E N 1.849 122.041 120.200 -0.014 0.000 2.076 368 E HA -0.075 4.275 4.350 0.000 0.000 0.190 368 E C -0.099 176.513 176.600 0.019 0.000 0.979 368 E CA 1.176 57.583 56.400 0.013 0.000 0.807 368 E CB 0.401 30.122 29.700 0.035 0.000 0.761 368 E HN 0.538 nan 8.360 nan 0.000 0.454 369 R N -1.899 118.597 120.500 -0.007 0.000 2.712 369 R HA 0.517 4.857 4.340 0.000 0.000 0.272 369 R C -1.413 174.854 176.300 -0.054 0.000 1.032 369 R CA -0.690 55.421 56.100 0.019 0.000 0.874 369 R CB 1.110 31.477 30.300 0.112 0.000 1.256 369 R HN -0.058 nan 8.270 nan 0.000 0.468 370 V N -1.205 118.724 119.914 0.025 0.000 3.040 370 V HA 0.781 4.901 4.120 0.000 0.000 0.312 370 V C -0.645 175.569 176.094 0.199 0.000 1.115 370 V CA -1.004 61.317 62.300 0.036 0.000 0.998 370 V CB 2.105 33.945 31.823 0.028 0.000 1.042 370 V HN 0.795 nan 8.190 nan 0.000 0.433 371 I N 2.414 123.166 120.570 0.303 0.000 2.499 371 I HA 0.647 4.817 4.170 0.000 0.000 0.288 371 I C -0.498 175.791 176.117 0.286 0.000 1.048 371 I CA -0.402 61.099 61.300 0.336 0.000 1.062 371 I CB 2.564 40.857 38.000 0.489 0.000 1.238 371 I HN 0.950 nan 8.210 nan 0.000 0.426 372 T N 2.299 116.973 114.554 0.201 0.000 2.864 372 T HA 0.631 4.981 4.350 0.000 0.000 0.299 372 T C -0.669 174.068 174.700 0.062 0.000 1.011 372 T CA -0.861 61.290 62.100 0.086 0.000 0.975 372 T CB 1.303 70.256 68.868 0.141 0.000 0.962 372 T HN 0.526 nan 8.240 nan 0.000 0.448 373 K N 2.580 122.993 120.400 0.023 0.000 2.509 373 K HA 0.735 5.055 4.320 0.000 0.000 0.266 373 K C -1.365 175.232 176.600 -0.005 0.000 0.987 373 K CA -1.047 55.309 56.287 0.116 0.000 0.868 373 K CB 2.998 35.690 32.500 0.320 0.000 1.421 373 K HN 0.648 nan 8.250 nan 0.000 0.444 374 M N 0.786 120.428 119.600 0.068 0.000 2.421 374 M HA 0.577 5.057 4.480 0.000 0.000 0.287 374 M C -1.586 174.741 176.300 0.045 0.000 1.183 374 M CA -0.166 55.124 55.300 -0.016 0.000 0.916 374 M CB 2.320 34.963 32.600 0.072 0.000 1.701 374 M HN 0.833 nan 8.290 nan 0.000 0.470 375 G N 2.625 111.338 108.800 -0.144 0.000 2.338 375 G HA2 0.180 4.140 3.960 0.000 0.000 0.295 375 G HA3 0.180 4.140 3.960 0.000 0.000 0.295 375 G C -0.767 174.028 174.900 -0.175 0.000 1.461 375 G CA -0.656 44.422 45.100 -0.036 0.000 0.817 375 G HN 0.795 nan 8.290 nan 0.000 0.556 376 K N -0.343 120.102 120.400 0.075 0.000 2.103 376 K HA -0.075 4.245 4.320 0.000 0.000 0.207 376 K C 2.293 179.053 176.600 0.266 0.000 1.048 376 K CA 2.225 58.614 56.287 0.170 0.000 0.930 376 K CB -0.130 32.558 32.500 0.313 0.000 0.716 376 K HN 0.701 nan 8.250 nan 0.000 0.444 377 W N 0.853 122.297 121.300 0.240 0.000 2.325 377 W HA -0.187 4.473 4.660 0.000 0.000 0.299 377 W C 1.626 178.271 176.519 0.209 0.000 1.215 377 W CA 1.079 58.557 57.345 0.222 0.000 1.244 377 W CB -0.925 28.564 29.460 0.048 0.000 1.140 377 W HN -0.004 nan 8.180 nan 0.000 0.523 378 A N 0.952 123.226 122.820 -0.911 0.000 2.015 378 A HA -0.256 4.064 4.320 0.000 0.000 0.219 378 A C 2.193 179.636 177.584 -0.234 0.000 1.163 378 A CA 1.704 53.228 52.037 -0.855 0.000 0.646 378 A CB -1.517 16.737 19.000 -1.242 0.000 0.806 378 A HN 0.625 nan 8.150 nan 0.000 0.448 379 H N -1.725 117.176 119.070 -0.281 0.000 2.357 379 H HA -0.167 4.389 4.556 0.000 0.000 0.301 379 H C 1.742 176.941 175.328 -0.215 0.000 1.082 379 H CA 2.034 57.920 56.048 -0.270 0.000 1.342 379 H CB -0.179 29.332 29.762 -0.417 0.000 1.389 379 H HN 0.558 nan 8.280 nan 0.000 0.511 380 Y N -0.515 119.705 120.300 -0.134 0.000 2.242 380 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 380 Y C 2.595 178.478 175.900 -0.028 0.000 1.137 380 Y CA 1.133 59.157 58.100 -0.128 0.000 1.181 380 Y CB -0.702 37.784 38.460 0.042 0.000 0.989 380 Y HN 0.166 nan 8.280 nan 0.000 0.527 381 F N 1.057 121.062 119.950 0.090 0.000 2.186 381 F HA -0.169 4.358 4.527 0.000 0.000 0.299 381 F C 2.361 178.216 175.800 0.091 0.000 1.090 381 F CA 1.592 59.651 58.000 0.100 0.000 1.307 381 F CB -0.152 38.931 39.000 0.138 0.000 1.019 381 F HN -0.112 nan 8.300 nan 0.000 0.489 382 K N -0.119 120.370 120.400 0.148 0.000 2.032 382 K HA -0.162 4.158 4.320 0.000 0.000 0.209 382 K C 1.929 178.546 176.600 0.028 0.000 1.048 382 K CA 2.329 58.685 56.287 0.117 0.000 0.927 382 K CB -0.748 31.799 32.500 0.078 0.000 0.712 382 K HN 0.206 nan 8.250 nan 0.000 0.441 383 T N 0.408 114.884 114.554 -0.130 0.000 2.708 383 T HA -0.131 4.219 4.350 0.000 0.000 0.266 383 T C 1.856 176.494 174.700 -0.103 0.000 1.037 383 T CA 1.375 63.389 62.100 -0.144 0.000 1.146 383 T CB -0.520 68.209 68.868 -0.232 0.000 0.865 383 T HN 0.416 nan 8.240 nan 0.000 0.435 384 A N 1.081 123.830 122.820 -0.119 0.000 1.902 384 A HA -0.051 4.269 4.320 0.000 0.000 0.217 384 A C 2.025 179.519 177.584 -0.149 0.000 1.181 384 A CA 1.420 53.365 52.037 -0.154 0.000 0.623 384 A CB -1.014 17.858 19.000 -0.214 0.000 0.818 384 A HN 0.473 nan 8.150 nan 0.000 0.443 385 F N 0.827 120.584 119.950 -0.321 0.000 2.171 385 F HA -0.146 4.381 4.527 0.000 0.000 0.300 385 F C 2.176 177.970 175.800 -0.010 0.000 1.090 385 F CA 2.006 59.928 58.000 -0.131 0.000 1.293 385 F CB -0.280 38.665 39.000 -0.092 0.000 1.013 385 F HN 0.476 nan 8.300 nan 0.000 0.486 386 E N 0.314 120.424 120.200 -0.149 0.000 2.049 386 E HA -0.264 4.086 4.350 0.000 0.000 0.198 386 E C 2.121 178.395 176.600 -0.543 0.000 1.007 386 E CA 1.611 57.677 56.400 -0.557 0.000 0.809 386 E CB -0.029 29.524 29.700 -0.246 0.000 0.749 386 E HN 0.222 nan 8.360 nan 0.000 0.450 387 K N 0.073 120.315 120.400 -0.264 0.000 2.063 387 K HA -0.199 4.121 4.320 0.000 0.000 0.208 387 K C 2.127 178.667 176.600 -0.100 0.000 1.048 387 K CA 1.347 57.541 56.287 -0.155 0.000 0.928 387 K CB -0.916 31.532 32.500 -0.086 0.000 0.713 387 K HN 0.348 nan 8.250 nan 0.000 0.442 388 Y N 0.616 120.765 120.300 -0.252 0.000 2.145 388 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 388 Y C 2.215 178.003 175.900 -0.187 0.000 1.145 388 Y CA 1.219 59.202 58.100 -0.195 0.000 1.148 388 Y CB -0.648 37.691 38.460 -0.202 0.000 0.981 388 Y HN -0.003 nan 8.280 nan 0.000 0.507 389 F N -0.437 119.065 119.950 -0.748 0.000 2.134 389 F HA -0.209 4.318 4.527 0.000 0.000 0.299 389 F C 2.022 177.535 175.800 -0.479 0.000 1.097 389 F CA 1.143 58.702 58.000 -0.735 0.000 1.264 389 F CB -0.384 38.199 39.000 -0.695 0.000 1.001 389 F HN 0.058 nan 8.300 nan 0.000 0.479 390 L N -0.926 120.128 121.223 -0.281 0.000 2.083 390 L HA -0.252 4.088 4.340 0.000 0.000 0.209 390 L C 2.063 178.823 176.870 -0.184 0.000 1.083 390 L CA 1.671 56.404 54.840 -0.179 0.000 0.752 390 L CB -1.931 40.050 42.059 -0.130 0.000 0.899 390 L HN 0.488 nan 8.230 nan 0.000 0.433 391 W N 1.162 122.279 121.300 -0.305 0.000 2.335 391 W HA -0.249 4.411 4.660 0.000 0.000 0.311 391 W C 2.582 178.912 176.519 -0.315 0.000 1.213 391 W CA 1.888 59.086 57.345 -0.244 0.000 1.274 391 W CB -0.022 29.332 29.460 -0.177 0.000 1.148 391 W HN 0.024 nan 8.180 nan 0.000 0.498 392 K N -0.335 119.859 120.400 -0.343 0.000 2.057 392 K HA -0.191 4.129 4.320 0.000 0.000 0.207 392 K C 1.773 178.017 176.600 -0.593 0.000 1.049 392 K CA 1.897 57.844 56.287 -0.567 0.000 0.931 392 K CB -0.788 31.259 32.500 -0.755 0.000 0.714 392 K HN 0.124 nan 8.250 nan 0.000 0.440 393 V N 1.463 121.000 119.914 -0.628 0.000 2.287 393 V HA -0.251 3.869 4.120 0.000 0.000 0.248 393 V C 2.156 178.133 176.094 -0.195 0.000 1.053 393 V CA 1.719 63.739 62.300 -0.468 0.000 1.027 393 V CB -0.480 30.941 31.823 -0.670 0.000 0.646 393 V HN 0.299 nan 8.190 nan 0.000 0.447 394 R N 0.088 120.410 120.500 -0.297 0.000 2.235 394 R HA -0.031 4.309 4.340 0.000 0.000 0.213 394 R C 1.250 177.403 176.300 -0.246 0.000 1.059 394 R CA 1.237 57.209 56.100 -0.214 0.000 0.997 394 R CB -0.190 29.963 30.300 -0.245 0.000 0.884 394 R HN 0.567 nan 8.270 nan 0.000 0.462 395 N N -1.272 117.078 118.700 -0.582 0.000 2.184 395 N HA 0.114 4.854 4.740 0.000 0.000 0.206 395 N C 0.299 175.335 175.510 -0.789 0.000 1.151 395 N CA 0.544 53.189 53.050 -0.675 0.000 0.878 395 N CB 1.810 39.475 38.487 -1.370 0.000 1.014 395 N HN 0.223 nan 8.380 nan 0.000 0.512 396 G N 0.782 108.878 108.800 -1.173 0.000 2.136 396 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 396 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 396 G C -0.336 173.856 174.900 -1.179 0.000 0.989 396 G CA -0.228 43.556 45.100 -2.192 0.000 0.682 396 G HN 0.367 nan 8.290 nan 0.000 0.522 397 N N -0.002 118.357 118.700 -0.567 0.000 2.571 397 N HA 0.393 5.133 4.740 0.000 0.000 0.286 397 N C 1.018 176.413 175.510 -0.192 0.000 1.138 397 N CA -0.788 52.096 53.050 -0.276 0.000 0.859 397 N CB 0.742 39.105 38.487 -0.206 0.000 1.414 397 N HN -0.089 nan 8.380 nan 0.000 0.529 398 I N 0.728 121.217 120.570 -0.135 0.000 3.419 398 I HA 0.172 4.342 4.170 0.000 0.000 0.286 398 I C 0.934 176.965 176.117 -0.142 0.000 1.268 398 I CA 0.451 61.596 61.300 -0.259 0.000 1.414 398 I CB -0.779 37.050 38.000 -0.284 0.000 1.074 398 I HN 0.510 nan 8.210 nan 0.000 0.457 399 A N 2.418 125.183 122.820 -0.091 0.000 3.248 399 A HA 0.558 4.878 4.320 0.000 0.000 0.315 399 A C -2.446 175.101 177.584 -0.062 0.000 0.974 399 A CA -1.025 50.977 52.037 -0.058 0.000 0.939 399 A CB -0.411 18.568 19.000 -0.035 0.000 1.061 399 A HN -0.043 nan 8.150 nan 0.000 0.481 400 P HA 0.064 nan 4.420 nan 0.000 0.268 400 P C 1.340 178.576 177.300 -0.107 0.000 1.204 400 P CA 0.448 63.528 63.100 -0.035 0.000 0.768 400 P CB 1.172 32.892 31.700 0.034 0.000 0.842 401 S N 3.309 119.022 115.700 0.021 0.000 2.387 401 S HA -0.269 4.201 4.470 0.000 0.000 0.230 401 S C 1.729 176.350 174.600 0.035 0.000 1.035 401 S CA 1.629 59.849 58.200 0.033 0.000 1.014 401 S CB -1.612 61.635 63.200 0.078 0.000 0.836 401 S HN 0.549 nan 8.310 nan 0.000 0.466 402 F N 2.086 122.074 119.950 0.063 0.000 2.216 402 F HA 0.130 4.657 4.527 0.000 0.000 0.300 402 F C 2.270 178.113 175.800 0.072 0.000 1.085 402 F CA 1.093 59.127 58.000 0.056 0.000 1.326 402 F CB -0.793 38.232 39.000 0.042 0.000 1.027 402 F HN 0.318 nan 8.300 nan 0.000 0.497 403 E N 0.729 120.401 120.200 -0.880 0.000 2.051 403 E HA -0.287 4.063 4.350 0.000 0.000 0.192 403 E C 2.278 178.796 176.600 -0.138 0.000 0.991 403 E CA 1.425 57.505 56.400 -0.535 0.000 0.799 403 E CB -0.356 29.073 29.700 -0.452 0.000 0.748 403 E HN 0.712 nan 8.360 nan 0.000 0.449 404 E N 0.466 120.603 120.200 -0.104 0.000 2.085 404 E HA -0.244 4.106 4.350 0.000 0.000 0.194 404 E C 1.981 178.568 176.600 -0.021 0.000 0.994 404 E CA 1.389 57.767 56.400 -0.037 0.000 0.801 404 E CB 0.097 29.783 29.700 -0.024 0.000 0.743 404 E HN 0.168 nan 8.360 nan 0.000 0.453 405 K N -0.042 120.363 120.400 0.009 0.000 2.026 405 K HA -0.127 4.193 4.320 0.000 0.000 0.208 405 K C 2.199 178.834 176.600 0.058 0.000 1.048 405 K CA 1.451 57.758 56.287 0.034 0.000 0.929 405 K CB -0.085 32.460 32.500 0.074 0.000 0.713 405 K HN 0.057 nan 8.250 nan 0.000 0.439 406 V N 1.520 121.506 119.914 0.121 0.000 2.343 406 V HA -0.219 3.901 4.120 0.000 0.000 0.247 406 V C 2.169 178.396 176.094 0.221 0.000 1.051 406 V CA 1.332 63.764 62.300 0.221 0.000 1.036 406 V CB -0.349 31.638 31.823 0.273 0.000 0.654 406 V HN 0.211 nan 8.190 nan 0.000 0.451 407 L N -0.064 121.222 121.223 0.105 0.000 2.083 407 L HA -0.153 4.187 4.340 0.000 0.000 0.209 407 L C 2.429 179.302 176.870 0.005 0.000 1.083 407 L CA 1.827 56.701 54.840 0.058 0.000 0.752 407 L CB -1.078 40.999 42.059 0.029 0.000 0.899 407 L HN 0.461 nan 8.230 nan 0.000 0.433 408 E N -0.285 119.886 120.200 -0.049 0.000 2.051 408 E HA -0.214 4.136 4.350 0.000 0.000 0.192 408 E C 2.323 178.873 176.600 -0.084 0.000 0.991 408 E CA 1.246 57.563 56.400 -0.137 0.000 0.799 408 E CB -0.038 29.543 29.700 -0.198 0.000 0.748 408 E HN 0.477 nan 8.360 nan 0.000 0.449 409 I N -0.132 120.400 120.570 -0.064 0.000 2.179 409 I HA -0.249 3.921 4.170 0.000 0.000 0.242 409 I C 1.970 177.929 176.117 -0.262 0.000 1.088 409 I CA 1.134 62.328 61.300 -0.176 0.000 1.357 409 I CB -0.242 37.609 38.000 -0.248 0.000 1.051 409 I HN 0.107 nan 8.210 nan 0.000 0.409 410 F N -0.116 119.778 119.950 -0.093 0.000 2.317 410 F HA 0.086 4.613 4.527 0.000 0.000 0.293 410 F C 1.832 177.534 175.800 -0.164 0.000 1.085 410 F CA 0.982 58.904 58.000 -0.131 0.000 1.390 410 F CB 0.091 39.001 39.000 -0.149 0.000 1.077 410 F HN -0.121 nan 8.300 nan 0.000 0.517 411 L N -0.991 120.226 121.223 -0.010 0.000 3.086 411 L HA 0.212 4.553 4.340 0.000 0.000 0.274 411 L C 0.253 177.126 176.870 0.004 0.000 1.184 411 L CA -0.012 54.741 54.840 -0.144 0.000 1.002 411 L CB 0.075 41.822 42.059 -0.519 0.000 1.383 411 L HN -0.062 nan 8.230 nan 0.000 0.582 412 K N 0.273 120.676 120.400 0.006 0.000 3.069 412 K HA -0.177 4.143 4.320 0.000 0.000 0.267 412 K C -0.018 176.627 176.600 0.075 0.000 1.082 412 K CA 0.644 56.955 56.287 0.040 0.000 0.782 412 K CB -1.648 30.913 32.500 0.102 0.000 1.230 412 K HN 0.203 nan 8.250 nan 0.000 0.488 413 V N 1.009 120.937 119.914 0.023 0.000 2.465 413 V HA 0.305 4.425 4.120 0.000 0.000 0.279 413 V C -0.322 175.702 176.094 -0.118 0.000 1.045 413 V CA -0.453 61.897 62.300 0.083 0.000 0.938 413 V CB 0.789 32.715 31.823 0.172 0.000 0.986 413 V HN 0.276 nan 8.190 nan 0.000 0.467 414 H N 7.786 126.910 119.070 0.090 0.000 2.539 414 H HA 0.495 5.051 4.556 0.000 0.000 0.332 414 H C -1.837 173.528 175.328 0.062 0.000 1.031 414 H CA -1.754 54.332 56.048 0.063 0.000 1.206 414 H CB 1.755 31.550 29.762 0.055 0.000 1.446 414 H HN 0.489 nan 8.280 nan 0.000 0.496 415 P HA -0.061 nan 4.420 nan 0.000 0.220 415 P C 0.071 177.418 177.300 0.077 0.000 1.152 415 P CA 1.032 64.184 63.100 0.086 0.000 0.812 415 P CB 0.989 32.718 31.700 0.049 0.000 0.792 416 I N -2.943 117.673 120.570 0.076 0.000 2.969 416 I HA 0.612 4.782 4.170 0.000 0.000 0.307 416 I C -1.105 175.097 176.117 0.142 0.000 1.149 416 I CA -1.417 59.933 61.300 0.084 0.000 1.008 416 I CB 2.845 40.841 38.000 -0.008 0.000 1.232 416 I HN -0.192 nan 8.210 nan 0.000 0.435 417 E N 4.917 125.238 120.200 0.202 0.000 2.340 417 E HA 0.473 4.823 4.350 0.000 0.000 0.273 417 E C -1.459 175.255 176.600 0.189 0.000 0.891 417 E CA -1.017 55.490 56.400 0.179 0.000 0.757 417 E CB 2.720 32.475 29.700 0.092 0.000 1.231 417 E HN 0.680 nan 8.360 nan 0.000 0.439 418 L N 1.454 122.716 121.223 0.065 0.000 2.540 418 L HA 0.026 4.366 4.340 0.000 0.000 0.276 418 L C -0.137 176.679 176.870 -0.091 0.000 1.212 418 L CA -0.156 54.576 54.840 -0.179 0.000 0.893 418 L CB 0.434 42.388 42.059 -0.174 0.000 1.138 418 L HN 0.656 nan 8.230 nan 0.000 0.491 419 c N 5.272 123.801 118.600 -0.119 0.000 2.293 419 c HA 0.241 4.811 4.570 0.000 0.000 0.323 419 c C 1.363 175.423 174.090 -0.050 0.000 1.240 419 c CA -1.009 55.297 56.329 -0.038 0.000 1.497 419 c CB 0.261 42.782 42.510 0.018 0.000 2.171 419 c HN 0.987 nan 8.230 nan 0.000 0.465 420 K N 2.061 122.441 120.400 -0.034 0.000 2.365 420 K HA 0.064 4.384 4.320 0.000 0.000 0.199 420 K C -0.185 176.406 176.600 -0.015 0.000 1.045 420 K CA 0.917 57.186 56.287 -0.030 0.000 0.962 420 K CB 0.233 32.719 32.500 -0.023 0.000 0.759 420 K HN 0.596 nan 8.250 nan 0.000 0.469 421 D N -0.346 120.051 120.400 -0.005 0.000 2.365 421 D HA 0.163 4.803 4.640 0.000 0.000 0.235 421 D C -0.133 176.174 176.300 0.010 0.000 1.368 421 D CA -0.774 53.227 54.000 0.001 0.000 1.001 421 D CB 0.796 41.596 40.800 -0.001 0.000 1.364 421 D HN 0.065 nan 8.370 nan 0.000 0.577 422 c N 2.333 120.943 118.600 0.017 0.000 2.448 422 c HA 0.033 4.603 4.570 0.000 0.000 0.280 422 c C 1.224 175.319 174.090 0.008 0.000 1.398 422 c CA 0.079 56.425 56.329 0.029 0.000 1.774 422 c CB -0.942 41.596 42.510 0.047 0.000 1.888 422 c HN 0.568 nan 8.230 nan 0.000 0.519 423 E N 0.482 120.681 120.200 -0.002 0.000 2.265 423 E HA 0.424 4.774 4.350 0.000 0.000 0.272 423 E C 0.338 176.929 176.600 -0.015 0.000 1.067 423 E CA 0.510 56.902 56.400 -0.014 0.000 0.900 423 E CB -0.050 29.642 29.700 -0.015 0.000 1.017 423 E HN 0.557 nan 8.360 nan 0.000 0.431 424 G N 2.314 111.098 108.800 -0.026 0.000 2.361 424 G HA2 0.294 4.254 3.960 0.000 0.000 0.305 424 G HA3 0.294 4.254 3.960 0.000 0.000 0.305 424 G C -1.035 173.839 174.900 -0.045 0.000 1.367 424 G CA -0.545 44.539 45.100 -0.026 0.000 0.951 424 G HN 0.680 nan 8.290 nan 0.000 0.615 425 A N 1.179 123.974 122.820 -0.040 0.000 2.462 425 A HA 0.681 5.001 4.320 0.000 0.000 0.243 425 A C -1.596 175.941 177.584 -0.078 0.000 1.076 425 A CA -0.513 51.488 52.037 -0.059 0.000 0.773 425 A CB -0.230 18.750 19.000 -0.033 0.000 1.010 425 A HN 0.620 nan 8.150 nan 0.000 0.493 426 P HA 0.174 nan 4.420 nan 0.000 0.265 426 P C 0.965 178.264 177.300 -0.002 0.000 1.193 426 P CA 1.538 64.514 63.100 -0.207 0.000 0.765 426 P CB 0.811 32.201 31.700 -0.518 0.000 0.823 427 G N 2.076 110.940 108.800 0.106 0.000 2.268 427 G HA2 -0.256 3.704 3.960 0.000 0.000 0.240 427 G HA3 -0.256 3.704 3.960 0.000 0.000 0.240 427 G C 0.345 175.285 174.900 0.067 0.000 1.010 427 G CA 0.328 45.495 45.100 0.111 0.000 0.618 427 G HN 0.882 nan 8.290 nan 0.000 0.516 428 S N 0.360 116.085 115.700 0.041 0.000 2.580 428 S HA 0.706 5.176 4.470 0.000 0.000 0.274 428 S C 0.240 174.862 174.600 0.037 0.000 1.329 428 S CA -0.255 57.963 58.200 0.029 0.000 1.036 428 S CB 1.661 64.868 63.200 0.012 0.000 0.919 428 S HN 0.474 nan 8.310 nan 0.000 0.515 429 R N 1.530 122.048 120.500 0.030 0.000 2.298 429 R HA 0.399 4.739 4.340 0.000 0.000 0.310 429 R C 0.069 176.384 176.300 0.025 0.000 1.068 429 R CA -0.329 55.790 56.100 0.032 0.000 0.957 429 R CB -0.309 30.006 30.300 0.025 0.000 1.003 429 R HN 0.785 nan 8.270 nan 0.000 0.454 430 c N 0.000 118.617 118.600 0.029 0.000 2.653 430 c HA 0.000 4.570 4.570 0.000 0.000 0.325 430 c CA 0.000 56.341 56.329 0.020 0.000 1.963 430 c CB 0.000 42.523 42.510 0.022 0.000 2.134 430 c HN 0.000 nan 8.230 nan 0.000 0.568