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 2ijz_1_H DATA FIRST_RESID 9 DATA SEQUENCE LIDFLKASPT PFHATASLAR RLEAAGYRRL DEXXXXXXXX GGRYYVTRND DATA SEQUENCE SSLIAIRLGX XSPLESGFRL VGAHTDSPCL RVKPNPEIAR NGFLQLGVEV DATA SEQUENCE YGGALFAPWF DRDLSLAGRV TFRANGKLES RLVDFRKAIA VIPNLNXXXX DATA SEQUENCE XXXXXXXPIN AQNELPPIIA QLAPGEXXXX XXXXXXXXXX XXXXTADVVL DATA SEQUENCE DYELSFYDTQ SAAVVGLNDE FIAGARLDNL LSCHAGLEAL LNAEGDENCI DATA SEQUENCE LVCTDHEEVG SCSHCGADGP FLEQVLRRLL PEGDAFSRAI QRSLLVSADN DATA SEQUENCE AHGVHPNYAD RHDANHGPAL NGGPVIKINS NQRYATNSET AGFFRHLCQD DATA SEQUENCE SEVPVQSFVT RSDMGCGSTI GPITASQVGV RTVDIGLPTF AMHSIRELAG DATA SEQUENCE SHDLAHLVKV LGAFYASS 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.771 176.870 -0.165 0.000 1.165 9 L CA 0.000 54.652 54.840 -0.314 0.000 0.813 9 L CB 0.000 nan 42.059 nan 0.000 0.961 10 I N 0.385 120.842 120.570 -0.188 0.000 2.548 10 I HA 0.800 4.971 4.170 0.001 0.000 0.287 10 I C -1.231 174.861 176.117 -0.041 0.000 1.103 10 I CA -0.115 61.142 61.300 -0.072 0.000 1.049 10 I CB 2.049 40.027 38.000 -0.036 0.000 1.232 10 I HN 0.570 nan 8.210 nan 0.000 0.429 11 D N 6.262 126.670 120.400 0.013 0.000 2.587 11 D HA 0.128 4.769 4.640 0.001 0.000 0.233 11 D C 0.615 176.968 176.300 0.087 0.000 1.213 11 D CA 0.454 54.470 54.000 0.026 0.000 0.827 11 D CB 0.049 40.864 40.800 0.024 0.000 1.006 11 D HN 0.550 nan 8.370 nan 0.000 0.490 12 F N 0.785 120.703 119.950 -0.053 0.000 2.419 12 F HA 0.143 4.670 4.527 0.001 0.000 0.283 12 F C 1.632 177.401 175.800 -0.052 0.000 1.044 12 F CA 0.350 58.323 58.000 -0.045 0.000 1.376 12 F CB 0.115 39.090 39.000 -0.042 0.000 1.131 12 F HN -0.012 nan 8.300 nan 0.000 0.585 13 L N -0.603 120.591 121.223 -0.049 0.000 2.492 13 L HA 0.177 4.517 4.340 0.001 0.000 0.223 13 L C 1.868 178.649 176.870 -0.148 0.000 1.132 13 L CA 0.960 55.709 54.840 -0.151 0.000 0.850 13 L CB -0.516 41.512 42.059 -0.052 0.000 0.966 13 L HN 0.051 nan 8.230 nan 0.000 0.454 14 K N 1.679 122.018 120.400 -0.102 0.000 2.243 14 K HA 0.161 4.482 4.320 0.001 0.000 0.201 14 K C 1.596 178.150 176.600 -0.077 0.000 1.051 14 K CA 1.135 57.376 56.287 -0.077 0.000 0.970 14 K CB -0.053 32.417 32.500 -0.050 0.000 0.755 14 K HN 0.390 nan 8.250 nan 0.000 0.465 15 A N -0.246 122.506 122.820 -0.114 0.000 2.476 15 A HA 0.209 4.530 4.320 0.001 0.000 0.263 15 A C 1.046 178.521 177.584 -0.181 0.000 1.342 15 A CA 0.121 52.089 52.037 -0.116 0.000 0.926 15 A CB -0.177 18.766 19.000 -0.096 0.000 1.019 15 A HN 0.244 nan 8.150 nan 0.000 0.515 16 S N 0.499 116.080 115.700 -0.199 0.000 2.566 16 S HA 0.074 4.545 4.470 0.001 0.000 0.234 16 S C -0.767 173.741 174.600 -0.152 0.000 1.075 16 S CA 0.601 58.673 58.200 -0.213 0.000 0.926 16 S CB -0.357 62.675 63.200 -0.280 0.000 0.811 16 S HN 0.547 nan 8.310 nan 0.000 0.518 17 P HA 0.080 nan 4.420 nan 0.000 0.229 17 P C 0.945 178.146 177.300 -0.165 0.000 1.160 17 P CA 1.059 64.031 63.100 -0.215 0.000 0.777 17 P CB -0.286 31.273 31.700 -0.235 0.000 0.814 18 T N 1.388 115.936 114.554 -0.009 0.000 2.643 18 T HA -0.039 4.311 4.350 0.001 0.000 0.264 18 T C -0.646 174.087 174.700 0.054 0.000 1.045 18 T CA 2.260 64.409 62.100 0.082 0.000 1.155 18 T CB -1.792 67.106 68.868 0.051 0.000 0.863 18 T HN 0.251 nan 8.240 nan 0.000 0.420 19 P HA 0.052 nan 4.420 nan 0.000 0.225 19 P C 1.129 178.437 177.300 0.014 0.000 1.156 19 P CA 0.446 63.550 63.100 0.006 0.000 0.787 19 P CB -0.139 31.553 31.700 -0.013 0.000 0.802 20 F N 0.468 120.325 119.950 -0.155 0.000 2.084 20 F HA -0.191 4.336 4.527 0.001 0.000 0.296 20 F C 2.176 177.893 175.800 -0.137 0.000 1.111 20 F CA 1.780 59.666 58.000 -0.191 0.000 1.224 20 F CB -0.976 37.851 39.000 -0.290 0.000 0.991 20 F HN -0.010 nan 8.300 nan 0.000 0.471 21 H N -0.563 118.452 119.070 -0.093 0.000 2.422 21 H HA -0.076 4.481 4.556 0.001 0.000 0.298 21 H C 2.311 177.531 175.328 -0.180 0.000 1.098 21 H CA 0.927 56.869 56.048 -0.176 0.000 1.315 21 H CB -0.271 29.477 29.762 -0.023 0.000 1.382 21 H HN 0.389 nan 8.280 nan 0.000 0.523 22 A N 0.354 123.169 122.820 -0.008 0.000 1.930 22 A HA -0.174 4.147 4.320 0.001 0.000 0.217 22 A C 2.477 180.004 177.584 -0.094 0.000 1.175 22 A CA 1.843 53.859 52.037 -0.035 0.000 0.627 22 A CB -0.777 18.215 19.000 -0.013 0.000 0.815 22 A HN 0.569 nan 8.150 nan 0.000 0.443 23 T N -2.906 111.556 114.554 -0.153 0.000 2.978 23 T HA 0.333 4.684 4.350 0.001 0.000 0.262 23 T C 1.271 175.804 174.700 -0.279 0.000 1.063 23 T CA 0.851 62.841 62.100 -0.183 0.000 1.140 23 T CB -0.295 68.476 68.868 -0.160 0.000 0.886 23 T HN 0.583 nan 8.240 nan 0.000 0.470 24 A N 2.229 124.767 122.820 -0.471 0.000 3.117 24 A HA 0.525 4.846 4.320 0.001 0.000 0.255 24 A C 2.002 179.425 177.584 -0.268 0.000 1.583 24 A CA 0.150 51.867 52.037 -0.534 0.000 1.234 24 A CB -0.901 17.386 19.000 -1.188 0.000 1.076 24 A HN 0.589 nan 8.150 nan 0.000 0.653 25 S N -0.539 115.053 115.700 -0.181 0.000 2.399 25 S HA 0.026 4.497 4.470 0.001 0.000 0.231 25 S C 0.638 175.172 174.600 -0.111 0.000 1.022 25 S CA 0.876 59.005 58.200 -0.120 0.000 0.983 25 S CB -0.302 62.835 63.200 -0.105 0.000 0.803 25 S HN 0.492 nan 8.310 nan 0.000 0.480 26 L N -0.980 120.173 121.223 -0.116 0.000 2.171 26 L HA 0.831 5.172 4.340 0.001 0.000 0.253 26 L C 1.267 178.105 176.870 -0.054 0.000 1.054 26 L CA -0.005 54.780 54.840 -0.091 0.000 0.927 26 L CB 0.582 42.570 42.059 -0.118 0.000 1.513 26 L HN -0.025 nan 8.230 nan 0.000 0.471 27 A N 0.052 122.863 122.820 -0.014 0.000 1.898 27 A HA -0.103 4.218 4.320 0.001 0.000 0.216 27 A C 1.850 179.458 177.584 0.040 0.000 1.181 27 A CA 1.790 53.850 52.037 0.039 0.000 0.620 27 A CB -0.567 18.482 19.000 0.080 0.000 0.819 27 A HN 0.738 nan 8.150 nan 0.000 0.442 28 R N -1.888 118.629 120.500 0.028 0.000 2.210 28 R HA 0.162 4.502 4.340 0.001 0.000 0.203 28 R C 1.619 177.927 176.300 0.015 0.000 1.010 28 R CA 0.267 56.393 56.100 0.043 0.000 1.008 28 R CB -0.119 30.214 30.300 0.055 0.000 0.923 28 R HN 0.168 nan 8.270 nan 0.000 0.469 29 R N 1.011 121.489 120.500 -0.037 0.000 2.193 29 R HA 0.062 4.403 4.340 0.001 0.000 0.213 29 R C 2.067 178.287 176.300 -0.134 0.000 1.055 29 R CA 0.527 56.578 56.100 -0.081 0.000 0.995 29 R CB -0.475 29.760 30.300 -0.108 0.000 0.893 29 R HN 0.309 nan 8.270 nan 0.000 0.459 30 L N 0.986 122.138 121.223 -0.119 0.000 2.072 30 L HA -0.132 4.209 4.340 0.001 0.000 0.205 30 L C 2.327 179.196 176.870 -0.001 0.000 1.079 30 L CA 1.397 56.152 54.840 -0.142 0.000 0.752 30 L CB -0.102 41.925 42.059 -0.052 0.000 0.906 30 L HN 0.033 nan 8.230 nan 0.000 0.436 31 E N 0.033 120.261 120.200 0.046 0.000 2.077 31 E HA -0.232 4.119 4.350 0.001 0.000 0.193 31 E C 2.023 178.696 176.600 0.120 0.000 0.989 31 E CA 1.573 58.045 56.400 0.121 0.000 0.800 31 E CB -0.138 29.650 29.700 0.147 0.000 0.746 31 E HN 0.552 nan 8.360 nan 0.000 0.452 32 A N 0.577 123.406 122.820 0.015 0.000 1.898 32 A HA -0.023 4.298 4.320 0.001 0.000 0.216 32 A C 2.381 179.703 177.584 -0.437 0.000 1.181 32 A CA 1.857 53.768 52.037 -0.211 0.000 0.620 32 A CB -0.895 18.049 19.000 -0.093 0.000 0.819 32 A HN 0.372 nan 8.150 nan 0.000 0.442 33 A N -0.654 122.037 122.820 -0.214 0.000 2.119 33 A HA 0.258 4.579 4.320 0.001 0.000 0.217 33 A C 2.201 179.802 177.584 0.028 0.000 1.153 33 A CA 1.538 53.498 52.037 -0.127 0.000 0.692 33 A CB -0.999 17.899 19.000 -0.171 0.000 0.799 33 A HN 0.622 nan 8.150 nan 0.000 0.458 34 G N -0.173 108.648 108.800 0.036 0.000 2.434 34 G HA2 -0.188 3.772 3.960 0.001 0.000 0.214 34 G HA3 -0.188 3.772 3.960 0.001 0.000 0.214 34 G C 1.473 176.325 174.900 -0.081 0.000 1.202 34 G CA 1.166 46.303 45.100 0.063 0.000 0.788 34 G HN 0.832 nan 8.290 nan 0.000 0.539 35 Y N 0.039 120.249 120.300 -0.151 0.000 2.516 35 Y HA 0.326 4.876 4.550 0.001 0.000 0.291 35 Y C 2.622 178.424 175.900 -0.163 0.000 1.131 35 Y CA 0.407 58.301 58.100 -0.343 0.000 1.281 35 Y CB -0.108 38.059 38.460 -0.489 0.000 1.013 35 Y HN -0.001 nan 8.280 nan 0.000 0.554 36 R N 0.451 120.684 120.500 -0.446 0.000 2.115 36 R HA -0.065 4.276 4.340 0.001 0.000 0.230 36 R C 2.365 178.610 176.300 -0.092 0.000 1.111 36 R CA 1.305 57.255 56.100 -0.250 0.000 0.976 36 R CB -0.146 29.975 30.300 -0.298 0.000 0.870 36 R HN 0.371 nan 8.270 nan 0.000 0.445 37 R N 0.480 120.925 120.500 -0.091 0.000 2.146 37 R HA 0.039 4.380 4.340 0.001 0.000 0.206 37 R C 0.492 176.762 176.300 -0.051 0.000 1.049 37 R CA 0.200 56.264 56.100 -0.059 0.000 1.029 37 R CB 0.061 30.320 30.300 -0.069 0.000 0.949 37 R HN 0.037 nan 8.270 nan 0.000 0.471 38 L N 3.949 125.125 121.223 -0.079 0.000 2.376 38 L HA 0.087 4.428 4.340 0.001 0.000 0.250 38 L C -1.567 175.277 176.870 -0.044 0.000 1.335 38 L CA 0.453 55.244 54.840 -0.083 0.000 1.214 38 L CB -0.231 41.746 42.059 -0.137 0.000 1.395 38 L HN 0.171 nan 8.230 nan 0.000 0.424 39 D N 2.627 123.042 120.400 0.026 0.000 2.614 39 D HA 0.225 4.866 4.640 0.001 0.000 0.203 39 D C -0.739 175.598 176.300 0.061 0.000 1.312 39 D CA -0.503 53.556 54.000 0.099 0.000 0.889 39 D CB 0.938 41.846 40.800 0.180 0.000 1.615 39 D HN 0.094 nan 8.370 nan 0.000 0.567 50 G N 0.221 108.941 108.800 -0.132 0.000 2.562 50 G HA2 0.611 4.572 3.960 0.001 0.000 0.275 50 G HA3 0.611 4.572 3.960 0.001 0.000 0.275 50 G C 0.359 174.988 174.900 -0.451 0.000 1.196 50 G CA -0.721 44.111 45.100 -0.448 0.000 0.908 50 G HN 0.737 nan 8.290 nan 0.000 0.524 51 R N -1.240 118.824 120.500 -0.727 0.000 2.522 51 R HA 0.225 4.566 4.340 0.001 0.000 0.418 51 R C -1.166 175.011 176.300 -0.205 0.000 0.973 51 R CA -0.829 55.077 56.100 -0.322 0.000 1.096 51 R CB -1.199 28.994 30.300 -0.178 0.000 1.449 51 R HN 0.406 nan 8.270 nan 0.000 0.622 52 Y N 1.071 121.417 120.300 0.078 0.000 2.281 52 Y HA 0.478 5.029 4.550 0.001 0.000 0.337 52 Y C 0.495 176.479 175.900 0.140 0.000 1.304 52 Y CA -0.730 57.397 58.100 0.044 0.000 1.465 52 Y CB 0.403 38.848 38.460 -0.025 0.000 1.350 52 Y HN 0.252 nan 8.280 nan 0.000 0.575 53 Y N -2.766 117.649 120.300 0.192 0.000 2.544 53 Y HA 0.770 5.321 4.550 0.001 0.000 0.342 53 Y C -1.875 174.066 175.900 0.068 0.000 1.062 53 Y CA -1.849 56.320 58.100 0.115 0.000 1.023 53 Y CB 0.635 39.151 38.460 0.094 0.000 1.308 53 Y HN 0.327 nan 8.280 nan 0.000 0.457 54 V N 2.285 122.317 119.914 0.196 0.000 2.513 54 V HA 0.440 4.561 4.120 0.001 0.000 0.299 54 V C -0.051 176.134 176.094 0.151 0.000 1.035 54 V CA -0.158 62.193 62.300 0.085 0.000 0.889 54 V CB 1.532 33.382 31.823 0.045 0.000 0.988 54 V HN 1.098 nan 8.190 nan 0.000 0.440 55 T N 1.544 116.149 114.554 0.085 0.000 3.026 55 T HA 0.168 4.519 4.350 0.001 0.000 0.245 55 T C 1.437 176.158 174.700 0.036 0.000 1.004 55 T CA 0.493 62.645 62.100 0.086 0.000 1.069 55 T CB 0.145 69.043 68.868 0.050 0.000 1.005 55 T HN 0.684 nan 8.240 nan 0.000 0.472 56 R N 0.956 121.456 120.500 0.000 0.000 3.596 56 R HA -0.324 4.017 4.340 0.001 0.000 0.259 56 R C 1.161 177.448 176.300 -0.022 0.000 0.674 56 R CA 2.219 58.307 56.100 -0.019 0.000 1.213 56 R CB -1.551 28.734 30.300 -0.024 0.000 0.823 56 R HN 0.422 nan 8.270 nan 0.000 0.604 57 N N 1.167 119.858 118.700 -0.015 0.000 2.461 57 N HA -0.076 4.664 4.740 0.001 0.000 0.188 57 N C -0.678 174.825 175.510 -0.011 0.000 1.134 57 N CA 1.113 54.146 53.050 -0.027 0.000 0.878 57 N CB 0.136 38.606 38.487 -0.028 0.000 0.972 57 N HN 0.378 nan 8.380 nan 0.000 0.456 58 D N -0.641 119.769 120.400 0.016 0.000 2.981 58 D HA -0.129 4.512 4.640 0.001 0.000 0.223 58 D C -0.011 176.332 176.300 0.073 0.000 1.151 58 D CA 0.795 54.824 54.000 0.048 0.000 0.827 58 D CB -1.357 39.463 40.800 0.034 0.000 1.101 58 D HN 0.279 nan 8.370 nan 0.000 0.426 59 S N -1.764 113.980 115.700 0.074 0.000 2.546 59 S HA 0.089 4.560 4.470 0.001 0.000 0.282 59 S C 0.208 174.875 174.600 0.112 0.000 1.074 59 S CA -0.179 58.078 58.200 0.094 0.000 1.254 59 S CB 1.159 64.413 63.200 0.091 0.000 1.103 59 S HN 0.101 nan 8.310 nan 0.000 0.589 60 S N 2.215 117.974 115.700 0.098 0.000 2.520 60 S HA 0.605 5.076 4.470 0.001 0.000 0.324 60 S C -0.988 173.673 174.600 0.102 0.000 1.069 60 S CA -0.384 57.883 58.200 0.112 0.000 1.121 60 S CB 1.326 64.579 63.200 0.087 0.000 0.971 60 S HN 0.291 nan 8.310 nan 0.000 0.463 61 L N 4.691 125.981 121.223 0.112 0.000 2.309 61 L HA 0.652 4.993 4.340 0.001 0.000 0.282 61 L C -1.088 175.861 176.870 0.131 0.000 1.036 61 L CA -0.310 54.606 54.840 0.128 0.000 0.806 61 L CB 0.903 43.034 42.059 0.120 0.000 1.220 61 L HN 0.590 nan 8.230 nan 0.000 0.429 62 I N 4.990 125.656 120.570 0.159 0.000 2.439 62 I HA 0.476 4.647 4.170 0.001 0.000 0.283 62 I C -0.405 175.831 176.117 0.199 0.000 1.023 62 I CA -0.549 60.850 61.300 0.166 0.000 1.100 62 I CB 1.800 39.892 38.000 0.153 0.000 1.238 62 I HN 0.706 nan 8.210 nan 0.000 0.445 63 A N 8.027 130.955 122.820 0.180 0.000 2.294 63 A HA 0.756 5.077 4.320 0.001 0.000 0.316 63 A C -0.480 177.201 177.584 0.162 0.000 1.359 63 A CA -0.304 51.847 52.037 0.190 0.000 0.956 63 A CB -0.156 18.921 19.000 0.129 0.000 1.155 63 A HN 0.598 nan 8.150 nan 0.000 0.544 64 I N 2.094 122.776 120.570 0.187 0.000 2.428 64 I HA 0.553 4.724 4.170 0.001 0.000 0.296 64 I C 0.611 176.798 176.117 0.117 0.000 0.985 64 I CA -0.331 61.079 61.300 0.183 0.000 1.260 64 I CB 1.234 39.380 38.000 0.243 0.000 1.389 64 I HN 0.616 nan 8.210 nan 0.000 0.484 65 R N 6.595 127.139 120.500 0.074 0.000 2.514 65 R HA 0.593 4.933 4.340 0.001 0.000 0.296 65 R C -1.954 174.340 176.300 -0.009 0.000 1.012 65 R CA -0.581 55.507 56.100 -0.020 0.000 0.897 65 R CB 1.320 31.566 30.300 -0.090 0.000 1.184 65 R HN 0.697 nan 8.270 nan 0.000 0.440 66 L N 2.641 123.849 121.223 -0.025 0.000 2.360 66 L HA 0.723 5.064 4.340 0.001 0.000 0.271 66 L C 0.868 177.709 176.870 -0.048 0.000 1.057 66 L CA -0.689 54.142 54.840 -0.015 0.000 0.803 66 L CB 1.922 43.999 42.059 0.030 0.000 1.207 66 L HN 0.814 nan 8.230 nan 0.000 0.445 71 P HA 0.264 nan 4.420 nan 0.000 0.277 71 P C 0.981 178.243 177.300 -0.062 0.000 1.617 71 P CA 0.032 63.083 63.100 -0.083 0.000 0.829 71 P CB -0.179 31.475 31.700 -0.077 0.000 1.774 72 L N -0.034 121.156 121.223 -0.054 0.000 3.497 72 L HA -0.343 3.998 4.340 0.001 0.000 0.054 72 L C 1.226 178.081 176.870 -0.026 0.000 4.400 72 L CA 2.688 57.518 54.840 -0.016 0.000 0.545 72 L CB -1.263 40.799 42.059 0.004 0.000 3.530 72 L HN 0.308 nan 8.230 nan 0.000 0.785 73 E N -0.507 119.677 120.200 -0.027 0.000 2.368 73 E HA 0.153 4.504 4.350 0.001 0.000 0.188 73 E C 1.350 177.928 176.600 -0.036 0.000 1.061 73 E CA 0.790 57.176 56.400 -0.023 0.000 0.933 73 E CB 0.497 30.190 29.700 -0.012 0.000 1.091 73 E HN 0.530 nan 8.360 nan 0.000 0.458 74 S N -0.134 115.526 115.700 -0.066 0.000 2.506 74 S HA 0.347 4.817 4.470 0.001 0.000 0.219 74 S C 0.985 175.528 174.600 -0.095 0.000 1.031 74 S CA 0.659 58.811 58.200 -0.080 0.000 0.911 74 S CB -0.008 63.128 63.200 -0.107 0.000 0.812 74 S HN 0.616 nan 8.310 nan 0.000 0.497 75 G N 0.498 109.230 108.800 -0.114 0.000 2.693 75 G HA2 -0.192 3.769 3.960 0.001 0.000 0.226 75 G HA3 -0.192 3.769 3.960 0.001 0.000 0.226 75 G C -0.588 174.200 174.900 -0.187 0.000 1.354 75 G CA -0.232 44.822 45.100 -0.076 0.000 0.873 75 G HN 0.407 nan 8.290 nan 0.000 0.562 76 F N -0.140 119.813 119.950 0.005 0.000 2.598 76 F HA 0.772 5.300 4.527 0.001 0.000 0.327 76 F C 0.963 176.792 175.800 0.048 0.000 1.057 76 F CA -0.954 57.062 58.000 0.028 0.000 0.957 76 F CB 2.084 41.108 39.000 0.041 0.000 1.278 76 F HN 0.259 nan 8.300 nan 0.000 0.484 77 R N 3.070 123.766 120.500 0.326 0.000 2.868 77 R HA 0.341 4.682 4.340 0.001 0.000 0.289 77 R C -1.459 175.118 176.300 0.462 0.000 1.443 77 R CA -0.505 55.750 56.100 0.258 0.000 1.651 77 R CB -0.051 30.221 30.300 -0.047 0.000 1.242 77 R HN 0.449 nan 8.270 nan 0.000 0.621 78 L N 0.402 121.864 121.223 0.399 0.000 2.439 78 L HA 0.438 4.779 4.340 0.001 0.000 0.269 78 L C 0.555 177.598 176.870 0.289 0.000 1.179 78 L CA -0.162 54.848 54.840 0.283 0.000 0.828 78 L CB 0.823 42.946 42.059 0.106 0.000 1.106 78 L HN -0.008 nan 8.230 nan 0.000 0.467 79 V N 0.947 120.993 119.914 0.219 0.000 3.023 79 V HA 0.926 5.046 4.120 0.001 0.000 0.294 79 V C -0.703 175.446 176.094 0.092 0.000 1.324 79 V CA 0.303 62.667 62.300 0.107 0.000 0.979 79 V CB 1.974 33.856 31.823 0.099 0.000 1.093 79 V HN 0.916 nan 8.190 nan 0.000 0.434 80 G N 3.246 112.063 108.800 0.029 0.000 2.601 80 G HA2 0.970 4.931 3.960 0.001 0.000 0.291 80 G HA3 0.970 4.931 3.960 0.001 0.000 0.291 80 G C -1.236 173.648 174.900 -0.028 0.000 1.456 80 G CA -0.002 45.106 45.100 0.014 0.000 0.804 80 G HN 1.886 nan 8.290 nan 0.000 0.499 81 A N 0.163 122.919 122.820 -0.106 0.000 2.589 81 A HA 0.791 5.112 4.320 0.001 0.000 0.296 81 A C -0.508 176.957 177.584 -0.197 0.000 1.062 81 A CA -0.567 51.408 52.037 -0.103 0.000 0.686 81 A CB 0.723 19.680 19.000 -0.072 0.000 1.282 81 A HN 1.999 nan 8.150 nan 0.000 0.404 82 H N -0.389 118.646 119.070 -0.060 0.000 2.679 82 H HA 0.527 5.084 4.556 0.001 0.000 0.369 82 H C 1.151 176.511 175.328 0.053 0.000 1.178 82 H CA 0.362 56.433 56.048 0.038 0.000 1.419 82 H CB 0.516 30.422 29.762 0.240 0.000 1.458 82 H HN 0.590 nan 8.280 nan 0.000 0.605 83 T N -1.839 112.821 114.554 0.175 0.000 3.010 83 T HA -0.041 4.309 4.350 0.001 0.000 0.252 83 T C 0.569 175.364 174.700 0.159 0.000 1.047 83 T CA 0.180 62.353 62.100 0.121 0.000 1.140 83 T CB -0.327 68.615 68.868 0.123 0.000 0.885 83 T HN 0.820 nan 8.240 nan 0.000 0.464 84 D N 2.660 123.229 120.400 0.281 0.000 2.360 84 D HA 0.337 4.977 4.640 0.001 0.000 0.242 84 D C -0.295 176.162 176.300 0.261 0.000 1.184 84 D CA -0.283 53.874 54.000 0.261 0.000 0.930 84 D CB 1.125 42.112 40.800 0.313 0.000 1.161 84 D HN 0.502 nan 8.370 nan 0.000 0.447 85 S N -1.209 114.594 115.700 0.171 0.000 2.536 85 S HA 0.477 4.948 4.470 0.001 0.000 0.271 85 S C -3.114 171.503 174.600 0.029 0.000 1.134 85 S CA -1.472 56.767 58.200 0.065 0.000 0.897 85 S CB 1.471 64.687 63.200 0.027 0.000 1.094 85 S HN 0.203 nan 8.310 nan 0.000 0.473 86 P HA 0.161 nan 4.420 nan 0.000 0.255 86 P C 0.002 177.296 177.300 -0.011 0.000 1.173 86 P CA 0.110 63.126 63.100 -0.140 0.000 0.780 86 P CB -0.641 30.883 31.700 -0.294 0.000 0.758 87 C N 2.341 121.688 119.300 0.080 0.000 3.335 87 C HA 0.635 5.096 4.460 0.001 0.000 0.356 87 C C -1.114 173.889 174.990 0.022 0.000 1.570 87 C CA -1.112 57.923 59.018 0.029 0.000 1.271 87 C CB 0.356 28.091 27.740 -0.008 0.000 1.873 87 C HN 0.195 nan 8.230 nan 0.000 0.439 88 L N 2.091 123.282 121.223 -0.053 0.000 2.264 88 L HA 0.571 4.912 4.340 0.001 0.000 0.287 88 L C 0.356 177.143 176.870 -0.138 0.000 1.039 88 L CA 0.233 55.023 54.840 -0.084 0.000 0.829 88 L CB 0.310 42.300 42.059 -0.115 0.000 1.211 88 L HN 0.708 nan 8.230 nan 0.000 0.427 89 R N 2.637 123.054 120.500 -0.138 0.000 2.267 89 R HA 0.454 4.795 4.340 0.001 0.000 0.319 89 R C -0.904 175.302 176.300 -0.158 0.000 1.067 89 R CA -0.394 55.575 56.100 -0.217 0.000 0.936 89 R CB 0.632 30.736 30.300 -0.326 0.000 1.006 89 R HN 0.370 nan 8.270 nan 0.000 0.452 90 V N 5.431 125.264 119.914 -0.136 0.000 2.585 90 V HA 0.070 4.191 4.120 0.001 0.000 0.296 90 V C 0.736 176.798 176.094 -0.054 0.000 1.035 90 V CA -0.118 62.136 62.300 -0.076 0.000 1.084 90 V CB 0.579 32.388 31.823 -0.024 0.000 0.953 90 V HN 0.757 nan 8.190 nan 0.000 0.483 91 K N 5.244 125.623 120.400 -0.035 0.000 2.230 91 K HA 0.151 4.472 4.320 0.001 0.000 0.253 91 K C -1.457 175.143 176.600 0.000 0.000 1.008 91 K CA -1.028 55.246 56.287 -0.021 0.000 0.910 91 K CB 0.047 32.541 32.500 -0.010 0.000 0.994 91 K HN 0.370 nan 8.250 nan 0.000 0.495 92 P HA -0.223 nan 4.420 nan 0.000 0.209 92 P C -0.365 176.950 177.300 0.024 0.000 1.167 92 P CA 1.555 64.666 63.100 0.019 0.000 0.941 92 P CB 0.187 31.898 31.700 0.018 0.000 0.787 93 N N -1.427 117.286 118.700 0.021 0.000 2.750 93 N HA 0.178 4.918 4.740 0.001 0.000 0.253 93 N C -2.572 172.950 175.510 0.020 0.000 1.408 93 N CA -0.692 52.376 53.050 0.029 0.000 0.780 93 N CB 1.331 39.822 38.487 0.007 0.000 1.191 93 N HN 0.165 nan 8.380 nan 0.000 0.511 94 P HA 0.230 nan 4.420 nan 0.000 0.206 94 P C -0.510 176.819 177.300 0.048 0.000 1.854 94 P CA -0.183 62.936 63.100 0.032 0.000 0.969 94 P CB 0.169 31.886 31.700 0.028 0.000 1.843 95 E N 1.685 121.908 120.200 0.038 0.000 2.081 95 E HA 0.158 4.509 4.350 0.001 0.000 0.270 95 E C 0.148 176.771 176.600 0.038 0.000 1.180 95 E CA 0.058 56.488 56.400 0.050 0.000 0.926 95 E CB 0.486 30.196 29.700 0.016 0.000 1.035 95 E HN 0.473 nan 8.360 nan 0.000 0.418 96 I N 2.082 122.685 120.570 0.056 0.000 2.371 96 I HA 0.259 4.430 4.170 0.001 0.000 0.282 96 I C 0.105 176.260 176.117 0.064 0.000 1.031 96 I CA -0.680 60.651 61.300 0.052 0.000 1.180 96 I CB 1.359 39.391 38.000 0.054 0.000 1.336 96 I HN 0.265 nan 8.210 nan 0.000 0.467 97 A N 7.556 130.404 122.820 0.047 0.000 2.444 97 A HA 0.648 4.968 4.320 0.001 0.000 0.332 97 A C -0.069 177.530 177.584 0.024 0.000 1.430 97 A CA -0.477 51.584 52.037 0.041 0.000 0.975 97 A CB 0.136 19.149 19.000 0.022 0.000 1.147 97 A HN 0.718 nan 8.150 nan 0.000 0.524 98 R N 2.362 122.890 120.500 0.046 0.000 2.621 98 R HA 0.378 4.718 4.340 0.001 0.000 0.292 98 R C -0.415 175.855 176.300 -0.050 0.000 0.969 98 R CA -0.840 55.278 56.100 0.029 0.000 0.887 98 R CB 1.135 31.485 30.300 0.083 0.000 1.180 98 R HN 0.783 nan 8.270 nan 0.000 0.450 99 N N 1.243 119.853 118.700 -0.150 0.000 2.714 99 N HA -0.219 4.522 4.740 0.001 0.000 0.250 99 N C 0.651 175.668 175.510 -0.820 0.000 1.117 99 N CA 1.571 54.401 53.050 -0.368 0.000 0.719 99 N CB -0.968 37.386 38.487 -0.222 0.000 1.081 99 N HN 1.125 nan 8.380 nan 0.000 0.557 100 G N -1.841 106.651 108.800 -0.513 0.000 2.176 100 G HA2 -0.319 3.642 3.960 0.001 0.000 0.253 100 G HA3 -0.319 3.642 3.960 0.001 0.000 0.253 100 G C -0.018 174.658 174.900 -0.373 0.000 0.979 100 G CA 0.363 45.191 45.100 -0.453 0.000 0.641 100 G HN 0.436 nan 8.290 nan 0.000 0.530 101 F N 0.032 119.987 119.950 0.008 0.000 2.421 101 F HA 0.692 5.219 4.527 0.001 0.000 0.337 101 F C 0.641 176.450 175.800 0.014 0.000 1.105 101 F CA -1.197 56.807 58.000 0.007 0.000 1.049 101 F CB 1.586 40.592 39.000 0.008 0.000 1.139 101 F HN 0.020 nan 8.300 nan 0.000 0.479 102 L N 3.544 124.884 121.223 0.194 0.000 2.292 102 L HA 0.400 4.741 4.340 0.001 0.000 0.284 102 L C -0.683 176.265 176.870 0.130 0.000 1.065 102 L CA -0.132 54.784 54.840 0.127 0.000 0.806 102 L CB 1.015 43.129 42.059 0.091 0.000 1.175 102 L HN 0.703 nan 8.230 nan 0.000 0.431 103 Q N 4.659 124.533 119.800 0.123 0.000 2.423 103 Q HA 0.580 4.920 4.340 0.001 0.000 0.278 103 Q C -1.535 174.536 176.000 0.118 0.000 1.097 103 Q CA -0.849 55.025 55.803 0.119 0.000 0.809 103 Q CB 3.082 31.879 28.738 0.098 0.000 1.391 103 Q HN 0.549 nan 8.270 nan 0.000 0.428 104 L N 1.243 122.542 121.223 0.126 0.000 2.345 104 L HA 0.478 4.819 4.340 0.001 0.000 0.274 104 L C 0.393 177.285 176.870 0.038 0.000 0.999 104 L CA -0.810 54.089 54.840 0.098 0.000 0.849 104 L CB 1.588 43.733 42.059 0.142 0.000 1.220 104 L HN 0.721 nan 8.230 nan 0.000 0.422 105 G N 2.642 111.457 108.800 0.025 0.000 2.414 105 G HA2 0.369 4.330 3.960 0.001 0.000 0.236 105 G HA3 0.369 4.330 3.960 0.001 0.000 0.236 105 G C -0.143 174.743 174.900 -0.024 0.000 1.293 105 G CA -0.118 44.981 45.100 -0.001 0.000 0.869 105 G HN 0.443 nan 8.290 nan 0.000 0.556 106 V N 0.100 119.989 119.914 -0.042 0.000 2.823 106 V HA 0.637 4.757 4.120 0.001 0.000 0.312 106 V C -0.284 175.782 176.094 -0.047 0.000 1.072 106 V CA -1.395 60.867 62.300 -0.062 0.000 0.937 106 V CB 2.038 33.804 31.823 -0.095 0.000 1.013 106 V HN 0.759 nan 8.190 nan 0.000 0.430 107 E N 1.684 121.855 120.200 -0.048 0.000 2.301 107 E HA 0.446 4.796 4.350 0.001 0.000 0.275 107 E C -0.700 175.899 176.600 -0.001 0.000 1.030 107 E CA -0.788 55.599 56.400 -0.021 0.000 0.852 107 E CB 2.172 31.858 29.700 -0.022 0.000 1.060 107 E HN 0.631 nan 8.360 nan 0.000 0.401 108 V N 4.321 124.241 119.914 0.009 0.000 2.149 108 V HA -0.046 4.075 4.120 0.001 0.000 0.245 108 V C -0.408 175.707 176.094 0.033 0.000 1.349 108 V CA -0.056 62.251 62.300 0.012 0.000 1.289 108 V CB -1.523 30.300 31.823 0.000 0.000 1.401 108 V HN 0.517 nan 8.190 nan 0.000 0.501 109 Y N 3.943 124.193 120.300 -0.082 0.000 2.402 109 Y HA 0.517 5.068 4.550 0.002 0.000 0.333 109 Y C 1.096 176.945 175.900 -0.085 0.000 1.076 109 Y CA 1.224 59.270 58.100 -0.090 0.000 1.299 109 Y CB 0.507 38.892 38.460 -0.124 0.000 1.197 109 Y HN 0.770 nan 8.280 nan 0.000 0.517 110 G N 3.743 112.171 108.800 -0.620 0.000 2.509 110 G HA2 -0.191 3.769 3.960 0.001 0.000 0.256 110 G HA3 -0.191 3.769 3.960 0.001 0.000 0.256 110 G C 0.398 175.173 174.900 -0.208 0.000 1.152 110 G CA -0.332 44.462 45.100 -0.510 0.000 0.951 110 G HN 1.268 nan 8.290 nan 0.000 0.559 111 G N -0.539 108.188 108.800 -0.122 0.000 2.621 111 G HA2 0.705 4.665 3.960 0.001 0.000 0.271 111 G HA3 0.705 4.665 3.960 0.001 0.000 0.271 111 G C 0.852 175.765 174.900 0.022 0.000 1.236 111 G CA 1.377 46.537 45.100 0.100 0.000 0.958 111 G HN 1.947 nan 8.290 nan 0.000 0.512 112 A N -1.211 121.620 122.820 0.019 0.000 3.469 112 A HA 0.789 5.110 4.320 0.001 0.000 0.198 112 A C 0.570 178.121 177.584 -0.054 0.000 2.008 112 A CA 0.233 52.253 52.037 -0.028 0.000 1.746 112 A CB -0.636 18.330 19.000 -0.057 0.000 1.237 112 A HN 1.327 nan 8.150 nan 0.000 0.358 113 L N -3.432 117.682 121.223 -0.182 0.000 0.586 113 L HA -0.242 4.099 4.340 0.001 0.000 0.356 113 L C 0.595 177.332 176.870 -0.221 0.000 0.969 113 L CA 0.206 54.830 54.840 -0.360 0.000 1.223 113 L CB -0.771 41.191 42.059 -0.162 0.000 0.020 113 L HN 0.716 nan 8.230 nan 0.000 0.091 114 F N 0.345 120.399 119.950 0.172 0.000 2.078 114 F HA 0.286 4.812 4.527 -0.001 0.000 0.282 114 F C 1.689 177.775 175.800 0.477 0.000 1.246 114 F CA 0.780 58.959 58.000 0.298 0.000 1.116 114 F CB -0.728 38.308 39.000 0.061 0.000 0.995 114 F HN 0.579 nan 8.300 nan 0.000 0.499 115 A N 2.066 125.222 122.820 0.561 0.000 2.526 115 A HA 0.145 4.466 4.320 0.001 0.000 0.267 115 A C -1.466 176.263 177.584 0.241 0.000 1.095 115 A CA -0.969 51.300 52.037 0.386 0.000 0.775 115 A CB -1.044 18.096 19.000 0.233 0.000 1.036 115 A HN 0.322 nan 8.150 nan 0.000 0.510 116 P HA -0.259 nan 4.420 nan 0.000 0.235 116 P C 0.167 177.573 177.300 0.176 0.000 1.024 116 P CA 1.836 65.001 63.100 0.108 0.000 1.059 116 P CB -0.475 31.224 31.700 -0.001 0.000 0.714 117 W N -1.282 120.131 121.300 0.188 0.000 2.484 117 W HA 0.116 4.777 4.660 0.001 0.000 0.337 117 W C 1.094 177.901 176.519 0.479 0.000 1.214 117 W CA 0.852 58.379 57.345 0.304 0.000 1.296 117 W CB -0.816 28.837 29.460 0.321 0.000 1.174 117 W HN 0.060 nan 8.180 nan 0.000 0.564 118 F N -0.919 119.178 119.950 0.244 0.000 2.183 118 F HA -0.355 4.173 4.527 0.001 0.000 0.318 118 F C 0.742 176.599 175.800 0.095 0.000 0.587 118 F CA 0.297 58.387 58.000 0.150 0.000 0.912 118 F CB -1.651 37.435 39.000 0.144 0.000 4.135 118 F HN 0.493 nan 8.300 nan 0.000 0.137 119 D N -0.839 119.752 120.400 0.318 0.000 10.890 119 D HA -0.145 4.496 4.640 0.001 0.000 0.359 119 D C 0.681 177.051 176.300 0.116 0.000 3.118 119 D CA 0.671 54.778 54.000 0.178 0.000 2.613 119 D CB -0.151 40.736 40.800 0.146 0.000 1.178 119 D HN 0.463 nan 8.370 nan 0.000 0.941 120 R N 0.809 121.363 120.500 0.090 0.000 2.070 120 R HA -0.074 4.267 4.340 0.001 0.000 0.233 120 R C -0.032 176.323 176.300 0.093 0.000 1.137 120 R CA 1.489 57.634 56.100 0.075 0.000 0.945 120 R CB -0.651 29.686 30.300 0.060 0.000 0.845 120 R HN 0.660 nan 8.270 nan 0.000 0.430 121 D N -0.282 120.171 120.400 0.088 0.000 10.484 121 D HA -0.180 4.461 4.640 0.001 0.000 0.318 121 D C -0.645 175.770 176.300 0.192 0.000 3.002 121 D CA 0.755 54.818 54.000 0.104 0.000 2.679 121 D CB -0.134 40.744 40.800 0.129 0.000 1.149 121 D HN 0.101 nan 8.370 nan 0.000 0.891 122 L N 0.598 121.889 121.223 0.114 0.000 2.513 122 L HA 0.413 4.754 4.340 0.001 0.000 0.261 122 L C -0.818 176.039 176.870 -0.022 0.000 0.945 122 L CA -0.343 54.604 54.840 0.178 0.000 0.848 122 L CB 2.227 44.346 42.059 0.101 0.000 1.334 122 L HN 0.381 nan 8.230 nan 0.000 0.407 123 S N 5.067 120.814 115.700 0.079 0.000 2.545 123 S HA 0.761 5.231 4.470 0.001 0.000 0.275 123 S C -0.233 174.233 174.600 -0.224 0.000 1.299 123 S CA -0.419 57.730 58.200 -0.084 0.000 1.048 123 S CB 0.457 63.839 63.200 0.303 0.000 0.938 123 S HN 0.554 nan 8.310 nan 0.000 0.496 124 L N 0.805 121.540 121.223 -0.812 0.000 2.540 124 L HA 1.017 5.358 4.340 0.001 0.000 0.256 124 L C -0.703 175.430 176.870 -1.228 0.000 1.001 124 L CA -1.035 53.313 54.840 -0.819 0.000 0.843 124 L CB 1.255 43.096 42.059 -0.364 0.000 1.436 124 L HN 0.823 nan 8.230 nan 0.000 0.410 125 A N 0.225 122.676 122.820 -0.615 0.000 2.435 125 A HA 0.432 4.752 4.320 0.001 0.000 0.465 125 A C -0.334 177.322 177.584 0.120 0.000 0.754 125 A CA -0.244 51.662 52.037 -0.218 0.000 0.431 125 A CB -1.653 17.235 19.000 -0.187 0.000 2.477 125 A HN 1.889 nan 8.150 nan 0.000 0.592 126 G N -0.235 108.663 108.800 0.164 0.000 2.339 126 G HA2 0.563 4.524 3.960 0.001 0.000 0.287 126 G HA3 0.563 4.524 3.960 0.001 0.000 0.287 126 G C -0.065 174.946 174.900 0.186 0.000 1.163 126 G CA 0.264 45.459 45.100 0.158 0.000 0.872 126 G HN 0.927 nan 8.290 nan 0.000 0.464 127 R N 2.664 123.242 120.500 0.129 0.000 2.343 127 R HA 0.419 4.760 4.340 0.001 0.000 0.320 127 R C -0.948 175.343 176.300 -0.015 0.000 0.956 127 R CA -0.592 55.530 56.100 0.038 0.000 0.836 127 R CB 1.505 31.790 30.300 -0.025 0.000 1.151 127 R HN 0.295 nan 8.270 nan 0.000 0.450 128 V N 5.502 125.384 119.914 -0.053 0.000 2.372 128 V HA 0.099 4.219 4.120 0.001 0.000 0.261 128 V C 0.754 176.756 176.094 -0.153 0.000 1.055 128 V CA -0.283 61.965 62.300 -0.086 0.000 0.930 128 V CB 0.669 32.437 31.823 -0.092 0.000 1.031 128 V HN 0.954 nan 8.190 nan 0.000 0.479 129 T N 1.754 116.242 114.554 -0.109 0.000 2.754 129 T HA 0.385 4.736 4.350 0.001 0.000 0.286 129 T C 0.032 174.648 174.700 -0.139 0.000 0.997 129 T CA -0.466 61.565 62.100 -0.115 0.000 0.982 129 T CB 0.362 69.231 68.868 0.000 0.000 1.027 129 T HN 0.206 nan 8.240 nan 0.000 0.529 130 F N 1.437 121.387 119.950 -0.001 0.000 2.685 130 F HA 0.363 4.891 4.527 0.001 0.000 0.349 130 F C 1.719 177.519 175.800 0.000 0.000 1.294 130 F CA -0.015 57.986 58.000 0.001 0.000 1.201 130 F CB -0.697 38.304 39.000 0.003 0.000 1.615 130 F HN 0.588 nan 8.300 nan 0.000 0.674 131 R N 1.302 121.867 120.500 0.108 0.000 2.531 131 R HA 0.263 4.604 4.340 0.001 0.000 0.093 131 R C 0.086 176.403 176.300 0.029 0.000 0.512 131 R CA 0.490 56.634 56.100 0.073 0.000 0.739 131 R CB -0.337 30.002 30.300 0.066 0.000 0.992 131 R HN 0.307 nan 8.270 nan 0.000 0.573 132 A N 1.458 124.281 122.820 0.005 0.000 2.519 132 A HA -0.228 4.092 4.320 0.001 0.000 0.297 132 A C -0.748 176.825 177.584 -0.018 0.000 1.472 132 A CA 1.458 53.485 52.037 -0.017 0.000 0.739 132 A CB -1.614 17.380 19.000 -0.009 0.000 1.096 132 A HN 0.570 nan 8.150 nan 0.000 0.414 133 N N 0.197 118.883 118.700 -0.023 0.000 2.425 133 N HA 0.529 5.270 4.740 0.001 0.000 0.289 133 N C -0.223 175.275 175.510 -0.021 0.000 1.074 133 N CA 0.420 53.462 53.050 -0.015 0.000 0.905 133 N CB 1.849 40.337 38.487 0.002 0.000 1.586 133 N HN 0.825 nan 8.380 nan 0.000 0.490 134 G N 1.872 110.662 108.800 -0.016 0.000 2.356 134 G HA2 0.508 4.469 3.960 0.001 0.000 0.322 134 G HA3 0.508 4.469 3.960 0.001 0.000 0.322 134 G C -0.996 173.913 174.900 0.014 0.000 1.125 134 G CA -0.358 44.737 45.100 -0.009 0.000 0.885 134 G HN 0.614 nan 8.290 nan 0.000 0.467 135 K N 1.126 121.543 120.400 0.029 0.000 2.543 135 K HA 0.432 4.753 4.320 0.001 0.000 0.255 135 K C -0.983 175.660 176.600 0.073 0.000 0.934 135 K CA -0.792 55.522 56.287 0.046 0.000 0.810 135 K CB 1.670 34.193 32.500 0.038 0.000 1.315 135 K HN 0.455 nan 8.250 nan 0.000 0.433 136 L N 0.259 121.528 121.223 0.077 0.000 2.360 136 L HA 0.823 5.164 4.340 0.001 0.000 0.271 136 L C -0.471 176.453 176.870 0.090 0.000 1.057 136 L CA -0.384 54.513 54.840 0.095 0.000 0.803 136 L CB 1.369 43.465 42.059 0.062 0.000 1.207 136 L HN 0.623 nan 8.230 nan 0.000 0.445 137 E N 0.014 120.285 120.200 0.118 0.000 2.375 137 E HA 0.768 5.119 4.350 0.001 0.000 0.280 137 E C -1.249 175.403 176.600 0.088 0.000 0.972 137 E CA 0.079 56.539 56.400 0.101 0.000 0.782 137 E CB 2.041 31.813 29.700 0.121 0.000 1.229 137 E HN 0.994 nan 8.360 nan 0.000 0.439 138 S N 2.034 117.764 115.700 0.049 0.000 3.070 138 S HA 0.891 5.361 4.470 0.001 0.000 0.320 138 S C -0.960 173.662 174.600 0.037 0.000 1.215 138 S CA -0.517 57.696 58.200 0.022 0.000 0.956 138 S CB 0.954 64.129 63.200 -0.042 0.000 1.337 138 S HN 0.740 nan 8.310 nan 0.000 0.639 139 R N -0.093 120.421 120.500 0.023 0.000 1.005 139 R HA 0.098 4.439 4.340 0.001 0.000 0.429 139 R C -1.268 175.058 176.300 0.044 0.000 1.360 139 R CA 0.701 56.816 56.100 0.025 0.000 1.140 139 R CB -1.425 28.884 30.300 0.014 0.000 3.349 139 R HN 1.845 nan 8.270 nan 0.000 0.512 140 L N 1.800 123.046 121.223 0.038 0.000 0.611 140 L HA -0.109 4.231 4.340 0.001 0.000 0.358 140 L C -1.010 175.892 176.870 0.053 0.000 1.004 140 L CA 0.833 55.695 54.840 0.036 0.000 1.220 140 L CB -0.422 41.652 42.059 0.026 0.000 0.234 140 L HN 0.757 nan 8.230 nan 0.000 0.165 141 V N 4.664 124.600 119.914 0.037 0.000 2.470 141 V HA 0.326 4.446 4.120 0.001 0.000 0.276 141 V C 0.737 176.829 176.094 -0.004 0.000 1.040 141 V CA 1.407 63.733 62.300 0.044 0.000 1.008 141 V CB 1.108 32.950 31.823 0.031 0.000 0.990 141 V HN 0.845 nan 8.190 nan 0.000 0.477 142 D N 4.699 125.092 120.400 -0.011 0.000 2.449 142 D HA 0.279 4.920 4.640 0.001 0.000 0.255 142 D C -0.561 175.427 176.300 -0.521 0.000 1.121 142 D CA 0.252 54.071 54.000 -0.302 0.000 0.830 142 D CB 0.420 40.929 40.800 -0.486 0.000 1.280 142 D HN 0.531 nan 8.370 nan 0.000 0.522 143 F N 0.391 120.336 119.950 -0.008 0.000 2.579 143 F HA 0.673 5.201 4.527 0.001 0.000 0.324 143 F C 0.176 175.955 175.800 -0.035 0.000 1.058 143 F CA -0.893 57.094 58.000 -0.020 0.000 0.944 143 F CB 1.756 40.746 39.000 -0.016 0.000 1.245 143 F HN -0.510 nan 8.300 nan 0.000 0.477 144 R N 0.629 121.209 120.500 0.134 0.000 2.629 144 R HA 0.373 4.713 4.340 0.001 0.000 0.266 144 R C -1.716 174.572 176.300 -0.020 0.000 1.051 144 R CA -1.166 54.952 56.100 0.031 0.000 0.895 144 R CB 2.768 33.047 30.300 -0.034 0.000 1.246 144 R HN 0.593 nan 8.270 nan 0.000 0.459 145 K N 1.399 121.772 120.400 -0.045 0.000 2.464 145 K HA 0.450 4.771 4.320 0.001 0.000 0.252 145 K C -0.656 175.942 176.600 -0.004 0.000 1.000 145 K CA -0.300 55.926 56.287 -0.102 0.000 0.951 145 K CB 1.976 34.329 32.500 -0.246 0.000 1.183 145 K HN 0.591 nan 8.250 nan 0.000 0.445 146 A N 3.518 126.328 122.820 -0.016 0.000 2.304 146 A HA 0.552 4.872 4.320 0.001 0.000 0.271 146 A C -0.446 177.332 177.584 0.323 0.000 1.091 146 A CA -0.500 51.541 52.037 0.008 0.000 0.812 146 A CB 0.417 19.363 19.000 -0.091 0.000 1.056 146 A HN 0.803 nan 8.150 nan 0.000 0.489 147 I N -0.236 120.485 120.570 0.251 0.000 2.957 147 I HA 0.663 4.834 4.170 0.001 0.000 0.310 147 I C 0.399 176.580 176.117 0.107 0.000 1.063 147 I CA -0.839 60.623 61.300 0.269 0.000 1.033 147 I CB 2.005 40.124 38.000 0.198 0.000 1.230 147 I HN 0.753 nan 8.210 nan 0.000 0.447 148 A N 3.619 126.466 122.820 0.045 0.000 2.302 148 A HA 0.568 4.889 4.320 0.001 0.000 0.285 148 A C 0.209 177.790 177.584 -0.005 0.000 1.105 148 A CA 0.071 52.121 52.037 0.021 0.000 0.816 148 A CB 0.968 19.979 19.000 0.018 0.000 1.067 148 A HN 0.756 nan 8.150 nan 0.000 0.489 149 V N -0.699 119.216 119.914 0.002 0.000 3.629 149 V HA 0.183 4.304 4.120 0.001 0.000 0.194 149 V C 1.532 177.621 176.094 -0.008 0.000 1.343 149 V CA 0.152 62.450 62.300 -0.004 0.000 1.292 149 V CB -0.948 30.884 31.823 0.015 0.000 1.287 149 V HN 0.622 nan 8.190 nan 0.000 0.554 150 I N 1.529 122.099 120.570 0.000 0.000 2.493 150 I HA 0.038 4.209 4.170 0.001 0.000 0.254 150 I C -0.799 175.316 176.117 -0.002 0.000 1.160 150 I CA 0.861 62.161 61.300 -0.001 0.000 1.445 150 I CB -2.027 35.975 38.000 0.005 0.000 1.086 150 I HN 0.356 nan 8.210 nan 0.000 0.433 151 P HA -0.075 nan 4.420 nan 0.000 0.314 151 P C 0.058 177.352 177.300 -0.010 0.000 1.521 151 P CA 0.348 63.447 63.100 -0.001 0.000 0.754 151 P CB -0.774 30.928 31.700 0.003 0.000 1.692 152 N N -2.141 116.551 118.700 -0.014 0.000 1.673 152 N HA -0.237 4.504 4.740 0.001 0.000 0.120 152 N C -0.507 174.985 175.510 -0.030 0.000 0.843 152 N CA 0.085 53.124 53.050 -0.019 0.000 0.859 152 N CB -1.235 37.244 38.487 -0.014 0.000 0.883 152 N HN 0.024 nan 8.380 nan 0.000 0.676 153 L N 1.510 122.715 121.223 -0.030 0.000 2.584 153 L HA 0.076 4.417 4.340 0.001 0.000 0.272 153 L C 0.360 177.202 176.870 -0.046 0.000 1.195 153 L CA 0.402 55.218 54.840 -0.039 0.000 0.920 153 L CB -0.258 41.782 42.059 -0.032 0.000 1.173 153 L HN 0.366 nan 8.230 nan 0.000 0.489 167 I N 0.946 121.556 120.570 0.066 0.000 2.863 167 I HA 0.530 4.701 4.170 0.001 0.000 0.311 167 I C -0.271 175.919 176.117 0.123 0.000 1.026 167 I CA -0.899 60.448 61.300 0.079 0.000 1.077 167 I CB 1.192 39.225 38.000 0.054 0.000 1.262 167 I HN 0.327 nan 8.210 nan 0.000 0.461 168 N N 2.857 121.654 118.700 0.163 0.000 2.454 168 N HA -0.098 4.643 4.740 0.001 0.000 0.280 168 N C -1.020 174.583 175.510 0.155 0.000 1.515 168 N CA 0.657 53.846 53.050 0.232 0.000 0.892 168 N CB -0.652 38.017 38.487 0.304 0.000 0.892 168 N HN 0.897 nan 8.380 nan 0.000 0.475 169 A N 2.148 125.051 122.820 0.139 0.000 2.684 169 A HA 0.546 4.867 4.320 0.001 0.000 0.289 169 A C 0.889 178.521 177.584 0.079 0.000 1.139 169 A CA 0.593 52.685 52.037 0.091 0.000 0.793 169 A CB 1.035 20.079 19.000 0.072 0.000 1.334 169 A HN 0.740 nan 8.150 nan 0.000 0.408 170 Q N 1.996 121.834 119.800 0.063 0.000 1.868 170 Q HA -0.332 4.009 4.340 0.001 0.000 0.209 170 Q C 0.473 176.498 176.000 0.042 0.000 2.846 170 Q CA 2.510 58.337 55.803 0.040 0.000 0.366 170 Q CB -1.102 27.656 28.738 0.033 0.000 0.587 170 Q HN 0.995 nan 8.270 nan 0.000 0.453 171 N N 1.579 120.312 118.700 0.056 0.000 3.167 171 N HA -0.013 4.728 4.740 0.001 0.000 0.318 171 N C -0.080 175.486 175.510 0.093 0.000 1.268 171 N CA 1.275 54.361 53.050 0.060 0.000 1.197 171 N CB 0.609 39.132 38.487 0.061 0.000 1.464 171 N HN 0.515 nan 8.380 nan 0.000 0.555 172 E N -0.715 119.532 120.200 0.078 0.000 2.537 172 E HA 0.147 4.497 4.350 0.001 0.000 0.191 172 E C 1.158 177.627 176.600 -0.218 0.000 0.987 172 E CA -0.093 56.389 56.400 0.136 0.000 1.607 172 E CB 0.189 30.139 29.700 0.417 0.000 2.499 172 E HN 0.183 nan 8.360 nan 0.000 1.073 173 L N 1.388 122.483 121.223 -0.212 0.000 2.375 173 L HA 0.155 4.495 4.340 0.001 0.000 0.215 173 L C -1.842 174.869 176.870 -0.264 0.000 1.108 173 L CA -0.162 54.457 54.840 -0.369 0.000 0.830 173 L CB -0.562 41.366 42.059 -0.219 0.000 0.959 173 L HN -0.103 nan 8.230 nan 0.000 0.457 174 P HA 0.083 nan 4.420 nan 0.000 0.266 174 P C -2.393 174.863 177.300 -0.074 0.000 1.215 174 P CA -0.693 62.358 63.100 -0.082 0.000 0.763 174 P CB 0.198 31.883 31.700 -0.025 0.000 0.806 175 P HA 0.270 nan 4.420 nan 0.000 0.276 175 P C -0.290 177.065 177.300 0.093 0.000 1.252 175 P CA -0.444 62.665 63.100 0.015 0.000 0.802 175 P CB 0.720 32.463 31.700 0.070 0.000 1.035 176 I N 2.546 123.153 120.570 0.062 0.000 2.331 176 I HA 0.247 4.418 4.170 0.001 0.000 0.292 176 I C 0.659 176.791 176.117 0.025 0.000 0.998 176 I CA -0.417 60.906 61.300 0.038 0.000 1.267 176 I CB 0.697 38.654 38.000 -0.070 0.000 1.386 176 I HN 0.350 nan 8.210 nan 0.000 0.476 177 I N 7.198 127.766 120.570 -0.003 0.000 3.196 177 I HA 0.402 4.573 4.170 0.001 0.000 0.248 177 I C 0.705 176.727 176.117 -0.159 0.000 1.105 177 I CA 0.246 61.411 61.300 -0.225 0.000 1.482 177 I CB 0.540 38.396 38.000 -0.240 0.000 1.400 177 I HN 0.632 nan 8.210 nan 0.000 0.464 178 A N 0.609 123.402 122.820 -0.045 0.000 2.313 178 A HA 0.634 4.954 4.320 0.001 0.000 0.323 178 A C -0.772 176.852 177.584 0.066 0.000 1.133 178 A CA -0.358 51.673 52.037 -0.011 0.000 0.847 178 A CB 1.430 20.427 19.000 -0.004 0.000 1.308 178 A HN 0.356 nan 8.150 nan 0.000 0.475 179 Q N 0.886 120.730 119.800 0.073 0.000 3.550 179 Q HA 0.573 4.914 4.340 0.001 0.000 0.206 179 Q C -2.067 173.979 176.000 0.075 0.000 0.891 179 Q CA 0.098 55.987 55.803 0.143 0.000 0.737 179 Q CB 0.664 29.519 28.738 0.194 0.000 1.417 179 Q HN 0.777 nan 8.270 nan 0.000 0.460 180 L N 0.453 121.699 121.223 0.038 0.000 3.055 180 L HA 0.839 5.179 4.340 0.001 0.000 0.260 180 L C -1.875 174.990 176.870 -0.008 0.000 0.986 180 L CA -0.540 54.304 54.840 0.006 0.000 1.009 180 L CB 1.905 43.969 42.059 0.010 0.000 1.508 180 L HN 0.496 nan 8.230 nan 0.000 0.407 181 A N 0.642 123.451 122.820 -0.017 0.000 2.612 181 A HA 0.868 5.188 4.320 0.001 0.000 0.293 181 A C -2.579 174.996 177.584 -0.015 0.000 1.075 181 A CA -0.609 51.417 52.037 -0.018 0.000 0.680 181 A CB 1.262 20.241 19.000 -0.033 0.000 1.279 181 A HN 0.549 nan 8.150 nan 0.000 0.411 182 P HA 0.333 nan 4.420 nan 0.000 0.259 182 P C 0.681 177.981 177.300 0.001 0.000 1.233 182 P CA 1.109 64.205 63.100 -0.006 0.000 0.827 182 P CB 0.982 32.677 31.700 -0.008 0.000 1.154 183 G N -0.167 108.633 108.800 0.001 0.000 2.240 183 G HA2 -0.104 3.856 3.960 0.001 0.000 0.181 183 G HA3 -0.104 3.856 3.960 0.001 0.000 0.181 183 G C -0.220 174.681 174.900 0.002 0.000 1.028 183 G CA -0.294 44.809 45.100 0.004 0.000 0.760 183 G HN 0.446 nan 8.290 nan 0.000 0.508 204 A N 3.498 126.328 122.820 0.017 0.000 1.873 204 A HA 0.386 4.707 4.320 0.001 0.000 0.215 204 A C 0.880 178.472 177.584 0.013 0.000 1.186 204 A CA 1.503 53.547 52.037 0.013 0.000 0.616 204 A CB -0.814 18.193 19.000 0.012 0.000 0.823 204 A HN 1.355 nan 8.150 nan 0.000 0.442 205 D N -2.075 118.334 120.400 0.016 0.000 10.532 205 D HA -0.121 4.520 4.640 0.001 0.000 0.323 205 D C -0.490 175.813 176.300 0.006 0.000 3.008 205 D CA 0.711 54.720 54.000 0.014 0.000 2.668 205 D CB -0.472 40.339 40.800 0.019 0.000 1.147 205 D HN 0.420 nan 8.370 nan 0.000 0.894 206 V N 5.521 125.437 119.914 0.004 0.000 2.529 206 V HA 0.061 4.182 4.120 0.001 0.000 0.292 206 V C 2.166 178.246 176.094 -0.024 0.000 1.028 206 V CA -0.038 62.260 62.300 -0.005 0.000 1.074 206 V CB 1.020 32.847 31.823 0.008 0.000 0.958 206 V HN 0.647 nan 8.190 nan 0.000 0.481 207 V N 4.573 124.468 119.914 -0.031 0.000 2.352 207 V HA -0.390 3.730 4.120 0.001 0.000 0.242 207 V C 1.630 177.690 176.094 -0.057 0.000 1.032 207 V CA 3.439 65.712 62.300 -0.045 0.000 1.108 207 V CB -1.085 30.701 31.823 -0.061 0.000 0.838 207 V HN 1.026 nan 8.190 nan 0.000 0.488 208 L N -6.198 114.968 121.223 -0.096 0.000 1.315 208 L HA 0.392 4.733 4.340 0.001 0.000 0.105 208 L C 0.370 177.123 176.870 -0.195 0.000 1.415 208 L CA 0.687 55.458 54.840 -0.115 0.000 1.170 208 L CB -0.426 41.578 42.059 -0.091 0.000 2.420 208 L HN 0.306 nan 8.230 nan 0.000 0.465 209 D N 0.474 120.678 120.400 -0.327 0.000 3.229 209 D HA -0.263 4.377 4.640 0.001 0.000 0.214 209 D C -0.967 174.946 176.300 -0.645 0.000 1.556 209 D CA 2.648 56.267 54.000 -0.636 0.000 1.086 209 D CB -0.880 39.717 40.800 -0.339 0.000 0.676 209 D HN 0.536 nan 8.370 nan 0.000 0.791 210 Y N -0.130 120.187 120.300 0.028 0.000 2.646 210 Y HA 0.585 5.136 4.550 0.001 0.000 0.334 210 Y C -0.019 175.883 175.900 0.004 0.000 1.004 210 Y CA -0.468 57.640 58.100 0.014 0.000 1.301 210 Y CB 1.488 39.968 38.460 0.033 0.000 1.093 210 Y HN 0.245 nan 8.280 nan 0.000 0.530 211 E N 2.288 122.504 120.200 0.027 0.000 3.844 211 E HA 0.320 4.671 4.350 0.001 0.000 0.260 211 E C -1.372 175.158 176.600 -0.117 0.000 1.163 211 E CA 0.005 56.361 56.400 -0.073 0.000 1.261 211 E CB -0.089 29.525 29.700 -0.143 0.000 1.261 211 E HN 0.625 nan 8.360 nan 0.000 0.399 212 L N 1.241 122.420 121.223 -0.075 0.000 2.919 212 L HA 0.247 4.588 4.340 0.001 0.000 0.242 212 L C 0.875 177.720 176.870 -0.042 0.000 1.366 212 L CA 0.346 55.115 54.840 -0.118 0.000 1.212 212 L CB -1.270 40.756 42.059 -0.054 0.000 1.604 212 L HN 0.402 nan 8.230 nan 0.000 0.433 213 S N -0.205 115.477 115.700 -0.029 0.000 4.150 213 S HA -0.385 4.085 4.470 0.001 0.000 0.541 213 S C 0.441 175.189 174.600 0.245 0.000 1.860 213 S CA 1.874 60.128 58.200 0.091 0.000 4.226 213 S CB -0.855 62.445 63.200 0.166 0.000 0.445 213 S HN 0.434 nan 8.310 nan 0.000 0.470 214 F N 0.374 120.372 119.950 0.080 0.000 2.523 214 F HA 0.436 4.964 4.527 0.002 0.000 0.395 214 F C -0.971 174.856 175.800 0.044 0.000 1.359 214 F CA -0.631 57.383 58.000 0.024 0.000 1.050 214 F CB 0.044 39.039 39.000 -0.008 0.000 1.969 214 F HN 0.441 nan 8.300 nan 0.000 0.470 215 Y N 1.612 121.854 120.300 -0.098 0.000 2.310 215 Y HA 0.488 5.038 4.550 0.001 0.000 0.326 215 Y C 0.402 176.180 175.900 -0.204 0.000 1.151 215 Y CA 0.065 58.097 58.100 -0.113 0.000 1.195 215 Y CB 0.870 39.287 38.460 -0.071 0.000 1.210 215 Y HN 0.277 nan 8.280 nan 0.000 0.483 216 D N -0.024 120.173 120.400 -0.337 0.000 2.650 216 D HA 0.600 5.241 4.640 0.001 0.000 0.255 216 D C -1.176 174.925 176.300 -0.332 0.000 1.135 216 D CA -0.581 53.233 54.000 -0.311 0.000 1.099 216 D CB 1.497 42.114 40.800 -0.305 0.000 1.273 216 D HN 0.333 nan 8.370 nan 0.000 0.628 217 T N 0.597 114.984 114.554 -0.278 0.000 2.991 217 T HA 0.469 4.820 4.350 0.001 0.000 0.303 217 T C -1.377 173.218 174.700 -0.174 0.000 1.015 217 T CA -0.891 61.039 62.100 -0.283 0.000 1.007 217 T CB 1.496 70.152 68.868 -0.354 0.000 1.034 217 T HN 0.331 nan 8.240 nan 0.000 0.446 218 Q N 1.785 121.505 119.800 -0.133 0.000 2.397 218 Q HA 0.567 4.908 4.340 0.001 0.000 0.275 218 Q C -0.959 175.023 176.000 -0.030 0.000 1.090 218 Q CA -0.714 55.044 55.803 -0.075 0.000 0.809 218 Q CB 2.271 30.960 28.738 -0.080 0.000 1.362 218 Q HN 0.530 nan 8.270 nan 0.000 0.431 219 S N 1.145 116.841 115.700 -0.007 0.000 2.531 219 S HA 0.467 4.937 4.470 0.001 0.000 0.279 219 S C 0.764 175.373 174.600 0.015 0.000 1.305 219 S CA 0.471 58.684 58.200 0.022 0.000 1.058 219 S CB 0.406 63.629 63.200 0.038 0.000 0.899 219 S HN 0.726 nan 8.310 nan 0.000 0.493 220 A N 5.784 128.621 122.820 0.028 0.000 1.823 220 A HA 0.448 4.769 4.320 0.001 0.000 0.214 220 A C 1.457 179.054 177.584 0.022 0.000 1.225 220 A CA 0.763 52.813 52.037 0.022 0.000 0.604 220 A CB -1.603 17.415 19.000 0.030 0.000 0.878 220 A HN 1.861 nan 8.150 nan 0.000 0.450 221 A N 0.096 122.934 122.820 0.030 0.000 1.898 221 A HA 0.125 4.446 4.320 0.001 0.000 0.338 221 A C 0.586 178.186 177.584 0.026 0.000 0.853 221 A CA 0.726 52.781 52.037 0.030 0.000 1.514 221 A CB -1.634 17.389 19.000 0.038 0.000 0.632 221 A HN 1.400 nan 8.150 nan 0.000 0.231 222 V N 4.674 124.603 119.914 0.025 0.000 2.928 222 V HA 0.068 4.189 4.120 0.001 0.000 0.307 222 V C 1.155 177.271 176.094 0.037 0.000 1.105 222 V CA 0.457 62.775 62.300 0.030 0.000 1.223 222 V CB 0.711 32.551 31.823 0.028 0.000 0.930 222 V HN 0.838 nan 8.190 nan 0.000 0.499 223 V N 6.272 126.217 119.914 0.052 0.000 2.752 223 V HA 0.338 4.458 4.120 0.001 0.000 0.306 223 V C 0.908 177.034 176.094 0.054 0.000 1.099 223 V CA 1.157 63.494 62.300 0.061 0.000 1.240 223 V CB 0.043 31.944 31.823 0.128 0.000 0.887 223 V HN 1.184 nan 8.190 nan 0.000 0.499 224 G N 3.891 112.719 108.800 0.046 0.000 2.667 224 G HA2 0.619 4.580 3.960 0.001 0.000 0.298 224 G HA3 0.619 4.580 3.960 0.001 0.000 0.298 224 G C -1.169 173.755 174.900 0.040 0.000 1.377 224 G CA -1.080 44.044 45.100 0.040 0.000 0.964 224 G HN 0.634 nan 8.290 nan 0.000 0.493 225 L N 1.914 123.159 121.223 0.037 0.000 2.416 225 L HA 0.257 4.598 4.340 0.001 0.000 0.272 225 L C 0.254 177.145 176.870 0.033 0.000 1.161 225 L CA -0.507 54.356 54.840 0.038 0.000 0.845 225 L CB 0.469 42.550 42.059 0.036 0.000 1.119 225 L HN 0.449 nan 8.230 nan 0.000 0.464 226 N N 1.376 120.098 118.700 0.037 0.000 2.906 226 N HA 0.477 5.218 4.740 0.001 0.000 0.327 226 N C -0.958 174.565 175.510 0.021 0.000 1.344 226 N CA -0.759 52.307 53.050 0.027 0.000 0.823 226 N CB 0.700 39.206 38.487 0.031 0.000 1.351 226 N HN 0.522 nan 8.380 nan 0.000 0.604 227 D N -0.257 120.143 120.400 0.000 0.000 10.852 227 D HA -0.162 4.478 4.640 0.001 0.000 0.361 227 D C 0.530 176.768 176.300 -0.104 0.000 3.101 227 D CA 0.624 54.604 54.000 -0.033 0.000 2.575 227 D CB 0.102 40.912 40.800 0.018 0.000 1.168 227 D HN 0.712 nan 8.370 nan 0.000 0.953 228 E N -0.997 119.048 120.200 -0.258 0.000 2.072 228 E HA -0.105 4.245 4.350 0.001 0.000 0.191 228 E C 1.123 177.449 176.600 -0.457 0.000 0.985 228 E CA 1.315 57.438 56.400 -0.461 0.000 0.801 228 E CB 0.133 29.366 29.700 -0.778 0.000 0.750 228 E HN 0.402 nan 8.360 nan 0.000 0.452 229 F N -0.352 119.617 119.950 0.032 0.000 2.463 229 F HA 0.201 4.728 4.527 0.001 0.000 0.225 229 F C 1.024 176.846 175.800 0.035 0.000 1.146 229 F CA -0.708 57.312 58.000 0.034 0.000 0.956 229 F CB 0.056 39.081 39.000 0.041 0.000 1.076 229 F HN -0.085 nan 8.300 nan 0.000 0.649 230 I N -1.495 119.255 120.570 0.299 0.000 2.944 230 I HA 0.509 4.679 4.170 0.001 0.000 0.330 230 I C -0.208 176.013 176.117 0.173 0.000 1.482 230 I CA -0.465 60.935 61.300 0.167 0.000 0.880 230 I CB 0.498 38.565 38.000 0.112 0.000 1.728 230 I HN 0.196 nan 8.210 nan 0.000 0.561 231 A N 1.298 124.232 122.820 0.191 0.000 3.181 231 A HA 0.881 5.202 4.320 0.001 0.000 0.293 231 A C 0.762 178.422 177.584 0.128 0.000 1.346 231 A CA 0.160 52.308 52.037 0.184 0.000 1.018 231 A CB -0.813 18.319 19.000 0.221 0.000 1.093 231 A HN 1.034 nan 8.150 nan 0.000 0.629 232 G N -1.819 107.046 108.800 0.108 0.000 2.321 232 G HA2 0.604 4.564 3.960 0.001 0.000 0.339 232 G HA3 0.604 4.564 3.960 0.001 0.000 0.339 232 G C -0.604 174.337 174.900 0.070 0.000 1.518 232 G CA -0.092 45.060 45.100 0.087 0.000 0.994 232 G HN 1.699 nan 8.290 nan 0.000 0.668 233 A N 0.335 123.195 122.820 0.067 0.000 5.650 233 A HA 1.036 5.356 4.320 0.001 0.000 0.194 233 A C -0.201 177.418 177.584 0.058 0.000 0.895 233 A CA 0.653 52.725 52.037 0.058 0.000 0.804 233 A CB 0.265 19.299 19.000 0.056 0.000 2.103 233 A HN 2.290 nan 8.150 nan 0.000 1.022 234 R N -1.794 118.739 120.500 0.055 0.000 0.959 234 R HA -0.105 4.235 4.340 0.001 0.000 0.432 234 R C -0.398 175.904 176.300 0.003 0.000 1.366 234 R CA 0.840 56.962 56.100 0.037 0.000 1.194 234 R CB -1.535 28.795 30.300 0.050 0.000 3.435 234 R HN 1.316 nan 8.270 nan 0.000 0.516 235 L N 0.386 121.571 121.223 -0.065 0.000 3.087 235 L HA 0.196 4.537 4.340 0.001 0.000 0.169 235 L C 1.719 178.526 176.870 -0.105 0.000 1.276 235 L CA 0.383 55.184 54.840 -0.065 0.000 0.865 235 L CB -0.174 41.850 42.059 -0.058 0.000 1.368 235 L HN 0.683 nan 8.230 nan 0.000 0.548 236 D N 0.465 120.728 120.400 -0.229 0.000 2.119 236 D HA -0.167 4.474 4.640 0.001 0.000 0.231 236 D C 0.295 176.490 176.300 -0.175 0.000 0.999 236 D CA 1.296 55.181 54.000 -0.192 0.000 0.915 236 D CB -0.174 40.498 40.800 -0.212 0.000 1.017 236 D HN 0.602 nan 8.370 nan 0.000 0.437 237 N N -0.045 118.476 118.700 -0.298 0.000 2.693 237 N HA -0.233 4.508 4.740 0.001 0.000 0.250 237 N C -0.623 174.922 175.510 0.059 0.000 1.033 237 N CA 0.298 53.335 53.050 -0.021 0.000 0.747 237 N CB -2.132 36.377 38.487 0.036 0.000 0.964 237 N HN 0.239 nan 8.380 nan 0.000 0.540 238 L N 0.084 121.316 121.223 0.014 0.000 2.387 238 L HA 0.281 4.622 4.340 0.001 0.000 0.267 238 L C 0.701 177.510 176.870 -0.103 0.000 1.197 238 L CA -0.671 54.169 54.840 -0.001 0.000 1.070 238 L CB -0.033 42.040 42.059 0.023 0.000 1.349 238 L HN 0.317 nan 8.230 nan 0.000 0.422 239 L N 0.159 121.282 121.223 -0.166 0.000 4.988 239 L HA -0.299 4.041 4.340 0.001 0.000 0.439 239 L C 1.071 177.895 176.870 -0.076 0.000 1.080 239 L CA 1.158 55.815 54.840 -0.306 0.000 1.018 239 L CB -1.430 40.172 42.059 -0.762 0.000 1.945 239 L HN 0.658 nan 8.230 nan 0.000 0.782 240 S N -1.497 114.234 115.700 0.051 0.000 2.585 240 S HA 0.379 4.850 4.470 0.001 0.000 0.273 240 S C 1.561 176.391 174.600 0.383 0.000 1.339 240 S CA 0.150 58.488 58.200 0.230 0.000 1.028 240 S CB 1.058 64.399 63.200 0.236 0.000 0.906 240 S HN 1.407 nan 8.310 nan 0.000 0.528 241 C N 3.128 122.682 119.300 0.424 0.000 5.883 241 C HA -0.256 4.205 4.460 0.001 0.000 0.327 241 C C 1.445 176.417 174.990 -0.029 0.000 2.424 241 C CA 1.902 61.013 59.018 0.155 0.000 2.187 241 C CB -2.920 24.964 27.740 0.240 0.000 3.226 241 C HN 1.074 nan 8.230 nan 0.000 0.268 242 H N 1.913 120.987 119.070 0.008 0.000 2.457 242 H HA 0.387 4.944 4.556 0.001 0.000 0.294 242 H C 2.146 177.437 175.328 -0.062 0.000 1.064 242 H CA 2.069 58.090 56.048 -0.046 0.000 1.330 242 H CB -0.131 29.590 29.762 -0.069 0.000 1.395 242 H HN 0.957 nan 8.280 nan 0.000 0.541 243 A N -0.215 122.652 122.820 0.078 0.000 2.640 243 A HA 0.452 4.773 4.320 0.001 0.000 0.282 243 A C 1.672 179.223 177.584 -0.055 0.000 1.357 243 A CA 0.599 52.658 52.037 0.036 0.000 0.946 243 A CB -0.373 18.674 19.000 0.079 0.000 1.065 243 A HN 0.503 nan 8.150 nan 0.000 0.541 244 G N -1.225 107.434 108.800 -0.235 0.000 2.472 244 G HA2 0.138 4.098 3.960 0.001 0.000 0.212 244 G HA3 0.138 4.098 3.960 0.001 0.000 0.212 244 G C 1.076 175.713 174.900 -0.439 0.000 1.484 244 G CA 0.219 44.933 45.100 -0.644 0.000 0.542 244 G HN 0.235 nan 8.290 nan 0.000 1.118 245 L N 0.904 121.943 121.223 -0.306 0.000 2.141 245 L HA 0.130 4.471 4.340 0.001 0.000 0.209 245 L C 2.523 179.313 176.870 -0.133 0.000 1.094 245 L CA 1.337 56.045 54.840 -0.221 0.000 0.763 245 L CB -0.056 41.871 42.059 -0.220 0.000 0.908 245 L HN 0.308 nan 8.230 nan 0.000 0.437 246 E N 0.354 120.493 120.200 -0.101 0.000 2.152 246 E HA -0.186 4.165 4.350 0.001 0.000 0.192 246 E C 2.202 178.821 176.600 0.031 0.000 0.983 246 E CA 0.929 57.323 56.400 -0.011 0.000 0.818 246 E CB 0.102 29.809 29.700 0.011 0.000 0.758 246 E HN 0.467 nan 8.360 nan 0.000 0.467 247 A N 0.640 123.425 122.820 -0.058 0.000 1.968 247 A HA -0.030 4.291 4.320 0.001 0.000 0.217 247 A C 1.902 179.443 177.584 -0.071 0.000 1.169 247 A CA 0.517 52.515 52.037 -0.064 0.000 0.638 247 A CB -0.255 18.659 19.000 -0.144 0.000 0.812 247 A HN 0.255 nan 8.150 nan 0.000 0.446 248 L N -0.512 120.644 121.223 -0.113 0.000 2.645 248 L HA 0.060 4.401 4.340 0.001 0.000 0.235 248 L C 1.355 178.217 176.870 -0.013 0.000 1.150 248 L CA -0.126 54.660 54.840 -0.090 0.000 0.911 248 L CB 0.124 42.095 42.059 -0.147 0.000 1.077 248 L HN 0.257 nan 8.230 nan 0.000 0.438 249 L N -1.397 119.859 121.223 0.055 0.000 2.653 249 L HA 0.152 4.493 4.340 0.001 0.000 0.230 249 L C 1.868 178.895 176.870 0.262 0.000 1.055 249 L CA 0.770 55.706 54.840 0.161 0.000 0.880 249 L CB -0.449 41.714 42.059 0.173 0.000 1.195 249 L HN 0.089 nan 8.230 nan 0.000 0.492 250 N N 0.293 119.121 118.700 0.214 0.000 2.512 250 N HA -0.003 4.738 4.740 0.001 0.000 0.183 250 N C 1.283 176.780 175.510 -0.021 0.000 1.073 250 N CA 1.040 54.115 53.050 0.041 0.000 0.911 250 N CB 0.357 38.858 38.487 0.022 0.000 0.964 250 N HN 0.302 nan 8.380 nan 0.000 0.447 251 A N -1.021 121.806 122.820 0.012 0.000 2.431 251 A HA 0.266 4.586 4.320 0.001 0.000 0.239 251 A C 1.409 178.998 177.584 0.009 0.000 1.230 251 A CA -0.090 51.944 52.037 -0.005 0.000 0.928 251 A CB 0.399 19.392 19.000 -0.012 0.000 1.006 251 A HN 0.086 nan 8.150 nan 0.000 0.520 252 E N -0.113 120.108 120.200 0.036 0.000 2.453 252 E HA 0.113 4.464 4.350 0.001 0.000 0.211 252 E C 1.082 177.717 176.600 0.058 0.000 0.897 252 E CA 0.422 56.847 56.400 0.042 0.000 1.063 252 E CB 0.331 30.057 29.700 0.043 0.000 1.080 252 E HN 0.439 nan 8.360 nan 0.000 0.512 253 G N 1.872 110.729 108.800 0.095 0.000 2.491 253 G HA2 0.043 4.004 3.960 0.001 0.000 0.242 253 G HA3 0.043 4.004 3.960 0.001 0.000 0.242 253 G C -0.149 174.777 174.900 0.042 0.000 1.266 253 G CA -0.331 44.837 45.100 0.115 0.000 0.844 253 G HN -0.132 nan 8.290 nan 0.000 0.571 254 D N 1.075 121.498 120.400 0.039 0.000 2.417 254 D HA 0.124 4.765 4.640 0.001 0.000 0.250 254 D C 0.304 176.596 176.300 -0.013 0.000 1.166 254 D CA 0.473 54.479 54.000 0.010 0.000 0.881 254 D CB 1.153 41.960 40.800 0.012 0.000 1.164 254 D HN 0.281 nan 8.370 nan 0.000 0.467 255 E N 2.063 122.247 120.200 -0.026 0.000 2.265 255 E HA 0.074 4.425 4.350 0.001 0.000 0.272 255 E C 1.017 177.594 176.600 -0.039 0.000 1.067 255 E CA 0.040 56.414 56.400 -0.044 0.000 0.900 255 E CB 0.378 30.052 29.700 -0.043 0.000 1.017 255 E HN 0.426 nan 8.360 nan 0.000 0.431 256 N N 1.507 120.177 118.700 -0.049 0.000 2.228 256 N HA -0.033 4.708 4.740 0.001 0.000 0.299 256 N C -0.147 175.329 175.510 -0.057 0.000 0.829 256 N CA 0.365 53.389 53.050 -0.043 0.000 0.772 256 N CB -0.186 38.283 38.487 -0.030 0.000 2.041 256 N HN 0.451 nan 8.380 nan 0.000 1.019 257 C N 1.170 120.427 119.300 -0.072 0.000 2.822 257 C HA 0.847 5.308 4.460 0.001 0.000 0.341 257 C C 0.556 175.480 174.990 -0.110 0.000 1.301 257 C CA -1.517 57.447 59.018 -0.090 0.000 1.706 257 C CB 0.970 28.659 27.740 -0.085 0.000 2.178 257 C HN 0.354 nan 8.230 nan 0.000 0.481 258 I N 1.104 121.596 120.570 -0.130 0.000 2.533 258 I HA 0.537 4.707 4.170 0.001 0.000 0.284 258 I C -0.697 175.405 176.117 -0.024 0.000 1.109 258 I CA -0.009 61.226 61.300 -0.109 0.000 1.412 258 I CB -0.730 37.111 38.000 -0.265 0.000 1.396 258 I HN 0.670 nan 8.210 nan 0.000 0.543 259 L N 6.614 127.829 121.223 -0.014 0.000 2.408 259 L HA 0.692 5.033 4.340 0.001 0.000 0.268 259 L C -0.610 176.305 176.870 0.076 0.000 0.986 259 L CA -0.942 53.860 54.840 -0.063 0.000 0.820 259 L CB 2.237 43.938 42.059 -0.596 0.000 1.303 259 L HN 0.340 nan 8.230 nan 0.000 0.411 260 V N 1.494 121.539 119.914 0.217 0.000 2.531 260 V HA 0.300 4.420 4.120 0.001 0.000 0.301 260 V C -0.669 175.575 176.094 0.250 0.000 1.034 260 V CA -0.577 61.850 62.300 0.211 0.000 0.865 260 V CB 2.083 34.007 31.823 0.167 0.000 0.995 260 V HN 0.931 nan 8.190 nan 0.000 0.424 261 C N 4.656 124.076 119.300 0.200 0.000 2.258 261 C HA 0.647 5.108 4.460 0.001 0.000 0.321 261 C C 0.607 175.685 174.990 0.146 0.000 1.168 261 C CA -0.191 58.941 59.018 0.191 0.000 1.531 261 C CB -0.173 27.669 27.740 0.169 0.000 2.095 261 C HN 0.972 nan 8.230 nan 0.000 0.449 262 T N 5.465 120.103 114.554 0.140 0.000 2.947 262 T HA 0.369 4.720 4.350 0.001 0.000 0.337 262 T C -0.432 174.268 174.700 -0.001 0.000 1.139 262 T CA -0.216 61.976 62.100 0.153 0.000 0.992 262 T CB -0.333 68.719 68.868 0.306 0.000 1.043 262 T HN 0.806 nan 8.240 nan 0.000 0.498 263 D N 4.059 124.436 120.400 -0.038 0.000 2.193 263 D HA 0.517 5.158 4.640 0.001 0.000 0.249 263 D C 0.147 176.372 176.300 -0.125 0.000 1.034 263 D CA 0.014 53.903 54.000 -0.185 0.000 0.902 263 D CB 1.540 42.321 40.800 -0.033 0.000 1.182 263 D HN 0.859 nan 8.370 nan 0.000 0.436 264 H N -1.699 117.465 119.070 0.157 0.000 3.110 264 H HA 0.620 5.177 4.556 0.001 0.000 0.277 264 H C -1.033 174.391 175.328 0.160 0.000 1.571 264 H CA -0.995 55.131 56.048 0.131 0.000 1.206 264 H CB 1.361 31.186 29.762 0.106 0.000 1.852 264 H HN 0.291 nan 8.280 nan 0.000 0.629 265 E N -0.960 119.446 120.200 0.344 0.000 2.392 265 E HA 0.424 4.774 4.350 0.001 0.000 0.269 265 E C -0.766 175.938 176.600 0.173 0.000 0.924 265 E CA -0.567 55.989 56.400 0.259 0.000 0.784 265 E CB 1.442 31.267 29.700 0.208 0.000 1.292 265 E HN 0.778 nan 8.360 nan 0.000 0.447 266 E N -0.149 120.140 120.200 0.148 0.000 4.289 266 E HA -0.192 4.158 4.350 0.001 0.000 0.375 266 E C 0.810 177.359 176.600 -0.085 0.000 0.624 266 E CA 0.900 57.346 56.400 0.075 0.000 1.443 266 E CB -1.335 28.426 29.700 0.101 0.000 1.807 266 E HN 0.321 nan 8.360 nan 0.000 0.378 267 V N -0.106 119.694 119.914 -0.189 0.000 2.332 267 V HA -0.221 3.900 4.120 0.001 0.000 0.248 267 V C 2.154 178.028 176.094 -0.367 0.000 1.055 267 V CA 2.340 64.441 62.300 -0.331 0.000 1.038 267 V CB -0.499 31.029 31.823 -0.491 0.000 0.651 267 V HN 0.493 nan 8.190 nan 0.000 0.450 268 G N -1.833 106.697 108.800 -0.450 0.000 3.094 268 G HA2 0.026 3.987 3.960 0.001 0.000 0.208 268 G HA3 0.026 3.987 3.960 0.001 0.000 0.208 268 G C 1.311 176.008 174.900 -0.338 0.000 1.189 268 G CA 1.058 45.946 45.100 -0.354 0.000 0.856 268 G HN 0.488 nan 8.290 nan 0.000 0.510 269 S N -2.523 113.021 115.700 -0.261 0.000 3.792 269 S HA 0.077 4.547 4.470 0.001 0.000 0.229 269 S C 1.200 175.722 174.600 -0.130 0.000 1.118 269 S CA 1.026 59.101 58.200 -0.209 0.000 0.877 269 S CB 0.220 63.312 63.200 -0.181 0.000 1.077 269 S HN 0.314 nan 8.310 nan 0.000 0.546 270 C N -0.428 118.800 119.300 -0.119 0.000 4.921 270 C HA 0.518 4.979 4.460 0.001 0.000 0.477 270 C C 1.267 176.134 174.990 -0.205 0.000 1.492 270 C CA 0.961 59.877 59.018 -0.171 0.000 2.292 270 C CB -0.258 27.368 27.740 -0.189 0.000 3.214 270 C HN 0.714 nan 8.230 nan 0.000 0.562 271 S N -0.537 115.089 115.700 -0.123 0.000 1.405 271 S HA -0.262 4.208 4.470 0.001 0.000 0.247 271 S C 0.664 175.251 174.600 -0.023 0.000 0.689 271 S CA 1.724 59.862 58.200 -0.104 0.000 1.172 271 S CB -1.500 61.621 63.200 -0.131 0.000 1.331 271 S HN 0.869 nan 8.310 nan 0.000 0.501 272 H N -0.167 118.885 119.070 -0.031 0.000 1.452 272 H HA -0.356 4.201 4.556 0.001 0.000 0.090 272 H C 1.157 176.460 175.328 -0.041 0.000 0.966 272 H CA 1.800 57.835 56.048 -0.022 0.000 1.901 272 H CB -0.728 29.031 29.762 -0.004 0.000 2.257 272 H HN 0.740 nan 8.280 nan 0.000 0.961 273 C N 1.447 120.828 119.300 0.135 0.000 2.492 273 C HA 0.380 4.841 4.460 0.001 0.000 0.362 273 C C 1.500 176.480 174.990 -0.016 0.000 1.207 273 C CA 1.072 60.100 59.018 0.016 0.000 1.626 273 C CB -1.356 26.378 27.740 -0.010 0.000 2.239 273 C HN 0.802 nan 8.230 nan 0.000 0.547 274 G N 4.059 112.801 108.800 -0.096 0.000 2.697 274 G HA2 -0.103 3.858 3.960 0.001 0.000 0.200 274 G HA3 -0.103 3.858 3.960 0.001 0.000 0.200 274 G C 0.862 175.608 174.900 -0.257 0.000 1.106 274 G CA 0.127 45.154 45.100 -0.123 0.000 0.748 274 G HN 1.321 nan 8.290 nan 0.000 0.503 275 A N -0.364 122.303 122.820 -0.255 0.000 2.288 275 A HA 0.572 4.893 4.320 0.001 0.000 0.216 275 A C 0.623 178.142 177.584 -0.108 0.000 1.199 275 A CA 1.655 53.382 52.037 -0.517 0.000 0.891 275 A CB 0.275 18.928 19.000 -0.578 0.000 0.923 275 A HN 0.554 nan 8.150 nan 0.000 0.500 276 D N -0.575 119.810 120.400 -0.025 0.000 2.517 276 D HA 0.445 5.086 4.640 0.001 0.000 0.263 276 D C 0.010 176.381 176.300 0.118 0.000 1.233 276 D CA 0.843 54.932 54.000 0.149 0.000 0.849 276 D CB 0.014 40.839 40.800 0.043 0.000 1.261 276 D HN 0.777 nan 8.370 nan 0.000 0.516 277 G N 3.005 111.897 108.800 0.153 0.000 2.850 277 G HA2 -0.088 3.873 3.960 0.001 0.000 0.686 277 G HA3 -0.088 3.873 3.960 0.001 0.000 0.686 277 G C -2.836 172.031 174.900 -0.056 0.000 1.164 277 G CA -0.889 44.266 45.100 0.092 0.000 0.826 277 G HN 0.352 nan 8.290 nan 0.000 0.586 278 P HA 0.545 nan 4.420 nan 0.000 0.297 278 P C 0.390 177.653 177.300 -0.062 0.000 1.342 278 P CA -0.798 62.300 63.100 -0.004 0.000 0.801 278 P CB 0.603 32.297 31.700 -0.010 0.000 0.920 279 F N 1.288 121.266 119.950 0.046 0.000 2.558 279 F HA 0.028 4.555 4.527 0.001 0.000 0.298 279 F C 1.103 176.940 175.800 0.062 0.000 1.119 279 F CA 0.360 58.398 58.000 0.063 0.000 1.451 279 F CB -0.350 38.699 39.000 0.081 0.000 1.091 279 F HN 0.145 nan 8.300 nan 0.000 0.563 280 L N 0.467 121.807 121.223 0.195 0.000 2.483 280 L HA -0.003 4.338 4.340 0.001 0.000 0.276 280 L C 1.275 178.119 176.870 -0.044 0.000 1.213 280 L CA 0.449 55.294 54.840 0.010 0.000 0.843 280 L CB -0.042 41.943 42.059 -0.124 0.000 1.107 280 L HN 0.247 nan 8.230 nan 0.000 0.487 281 E N -0.522 119.616 120.200 -0.103 0.000 4.976 281 E HA -0.394 3.957 4.350 0.001 0.000 0.222 281 E C 1.475 178.065 176.600 -0.017 0.000 0.944 281 E CA 1.857 58.216 56.400 -0.067 0.000 1.778 281 E CB -0.683 28.972 29.700 -0.076 0.000 1.790 281 E HN 0.844 nan 8.360 nan 0.000 0.404 282 Q N 0.195 119.998 119.800 0.005 0.000 2.167 282 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 282 Q C 2.161 178.191 176.000 0.050 0.000 0.970 282 Q CA 1.816 57.633 55.803 0.024 0.000 0.855 282 Q CB 0.269 29.020 28.738 0.022 0.000 0.911 282 Q HN 0.267 nan 8.270 nan 0.000 0.438 283 V N -0.160 119.786 119.914 0.054 0.000 2.521 283 V HA -0.008 4.113 4.120 0.001 0.000 0.239 283 V C 0.741 176.849 176.094 0.024 0.000 1.053 283 V CA 0.444 62.733 62.300 -0.018 0.000 1.073 283 V CB 0.199 31.950 31.823 -0.119 0.000 0.746 283 V HN 0.260 nan 8.190 nan 0.000 0.476 284 L N 2.133 123.411 121.223 0.092 0.000 2.352 284 L HA 0.407 4.748 4.340 0.001 0.000 0.272 284 L C 0.761 177.670 176.870 0.064 0.000 1.109 284 L CA 0.680 55.618 54.840 0.163 0.000 0.952 284 L CB 0.065 42.273 42.059 0.248 0.000 1.314 284 L HN 0.215 nan 8.230 nan 0.000 0.427 285 R N 2.087 122.636 120.500 0.083 0.000 2.577 285 R HA 0.271 4.612 4.340 0.001 0.000 0.344 285 R C -0.494 175.832 176.300 0.044 0.000 1.037 285 R CA -0.265 55.855 56.100 0.032 0.000 1.102 285 R CB 0.471 30.776 30.300 0.008 0.000 1.313 285 R HN 0.376 nan 8.270 nan 0.000 0.561 286 R N 0.170 120.724 120.500 0.090 0.000 2.513 286 R HA 0.399 4.739 4.340 0.001 0.000 0.301 286 R C -0.872 175.476 176.300 0.080 0.000 0.968 286 R CA -0.690 55.462 56.100 0.086 0.000 0.872 286 R CB 1.425 31.798 30.300 0.122 0.000 1.177 286 R HN 0.044 nan 8.270 nan 0.000 0.444 287 L N 4.309 125.562 121.223 0.050 0.000 3.092 287 L HA -0.242 4.099 4.340 0.001 0.000 0.617 287 L C -0.718 176.179 176.870 0.046 0.000 1.006 287 L CA 0.170 55.036 54.840 0.043 0.000 1.302 287 L CB -0.511 41.575 42.059 0.044 0.000 1.573 287 L HN 0.700 nan 8.230 nan 0.000 0.771 288 L N 2.550 123.790 121.223 0.029 0.000 0.735 288 L HA -0.124 4.217 4.340 0.001 0.000 0.364 288 L C -1.135 175.745 176.870 0.017 0.000 1.004 288 L CA 0.412 55.267 54.840 0.025 0.000 1.222 288 L CB -0.141 41.939 42.059 0.035 0.000 0.325 288 L HN 0.492 nan 8.230 nan 0.000 0.197 289 P HA -0.090 nan 4.420 nan 0.000 0.200 289 P C 0.418 177.689 177.300 -0.048 0.000 1.007 289 P CA 1.394 64.478 63.100 -0.027 0.000 0.916 289 P CB 0.320 32.003 31.700 -0.028 0.000 0.696 290 E N -1.866 118.308 120.200 -0.043 0.000 3.067 290 E HA 0.215 4.565 4.350 0.001 0.000 0.188 290 E C 1.326 177.930 176.600 0.007 0.000 0.964 290 E CA 0.061 56.425 56.400 -0.059 0.000 1.286 290 E CB 0.410 30.037 29.700 -0.121 0.000 1.051 290 E HN 0.270 nan 8.360 nan 0.000 0.465 291 G N 0.960 109.775 108.800 0.025 0.000 2.518 291 G HA2 -0.107 3.853 3.960 0.001 0.000 0.213 291 G HA3 -0.107 3.853 3.960 0.001 0.000 0.213 291 G C 0.974 175.911 174.900 0.063 0.000 1.226 291 G CA 0.549 45.671 45.100 0.037 0.000 0.822 291 G HN 0.026 nan 8.290 nan 0.000 0.546 292 D N -0.067 120.374 120.400 0.069 0.000 2.503 292 D HA 0.344 4.985 4.640 0.001 0.000 0.218 292 D C 2.108 178.476 176.300 0.114 0.000 1.183 292 D CA 0.391 54.440 54.000 0.082 0.000 0.827 292 D CB 0.945 41.779 40.800 0.057 0.000 1.034 292 D HN 0.248 nan 8.370 nan 0.000 0.510 293 A N 0.447 123.347 122.820 0.134 0.000 1.873 293 A HA -0.033 4.288 4.320 0.001 0.000 0.215 293 A C 1.078 178.865 177.584 0.339 0.000 1.186 293 A CA 0.837 52.986 52.037 0.187 0.000 0.616 293 A CB -0.161 18.925 19.000 0.143 0.000 0.823 293 A HN 0.043 nan 8.150 nan 0.000 0.442 294 F N -0.803 119.187 119.950 0.068 0.000 2.139 294 F HA 0.427 4.954 4.527 0.001 0.000 0.273 294 F C 2.063 177.896 175.800 0.056 0.000 1.058 294 F CA -0.517 57.525 58.000 0.069 0.000 1.149 294 F CB 0.055 39.085 39.000 0.051 0.000 1.739 294 F HN 0.323 nan 8.300 nan 0.000 0.536 295 S N -0.003 115.772 115.700 0.125 0.000 4.024 295 S HA -0.398 4.072 4.470 0.001 0.000 0.420 295 S C 1.865 176.472 174.600 0.011 0.000 1.771 295 S CA 2.016 60.242 58.200 0.043 0.000 4.062 295 S CB -1.047 62.202 63.200 0.080 0.000 0.800 295 S HN 0.638 nan 8.310 nan 0.000 0.459 296 R N 1.509 122.036 120.500 0.044 0.000 2.081 296 R HA 0.024 4.364 4.340 0.001 0.000 0.235 296 R C 2.599 178.912 176.300 0.022 0.000 1.131 296 R CA 1.546 57.664 56.100 0.030 0.000 0.960 296 R CB -0.440 29.884 30.300 0.041 0.000 0.856 296 R HN 0.592 nan 8.270 nan 0.000 0.436 297 A N 1.491 124.338 122.820 0.046 0.000 1.874 297 A HA -0.069 4.252 4.320 0.001 0.000 0.214 297 A C 2.190 179.794 177.584 0.033 0.000 1.189 297 A CA 1.047 53.121 52.037 0.061 0.000 0.615 297 A CB -0.450 18.645 19.000 0.158 0.000 0.830 297 A HN 0.399 nan 8.150 nan 0.000 0.443 298 I N -3.415 117.107 120.570 -0.079 0.000 2.493 298 I HA -0.152 4.019 4.170 0.001 0.000 0.254 298 I C 1.860 177.913 176.117 -0.106 0.000 1.160 298 I CA 1.293 62.487 61.300 -0.176 0.000 1.445 298 I CB -0.389 37.307 38.000 -0.507 0.000 1.086 298 I HN 0.102 nan 8.210 nan 0.000 0.433 299 Q N 0.909 120.664 119.800 -0.076 0.000 2.389 299 Q HA 0.052 4.393 4.340 0.001 0.000 0.204 299 Q C 1.872 177.847 176.000 -0.042 0.000 0.944 299 Q CA 0.612 56.382 55.803 -0.055 0.000 0.908 299 Q CB -0.107 28.607 28.738 -0.040 0.000 1.002 299 Q HN 0.473 nan 8.270 nan 0.000 0.493 300 R N 0.251 120.735 120.500 -0.026 0.000 2.317 300 R HA 0.206 4.547 4.340 0.001 0.000 0.208 300 R C 0.037 176.333 176.300 -0.007 0.000 0.914 300 R CA 0.056 56.143 56.100 -0.022 0.000 1.060 300 R CB 0.457 30.748 30.300 -0.015 0.000 1.015 300 R HN 0.027 nan 8.270 nan 0.000 0.498 301 S N -0.128 115.579 115.700 0.011 0.000 2.745 301 S HA 0.534 5.005 4.470 0.001 0.000 0.292 301 S C -0.480 174.149 174.600 0.047 0.000 1.133 301 S CA -0.527 57.713 58.200 0.068 0.000 0.998 301 S CB 1.936 65.207 63.200 0.118 0.000 1.087 301 S HN 0.194 nan 8.310 nan 0.000 0.551 302 L N 2.097 123.399 121.223 0.131 0.000 2.596 302 L HA 0.473 4.813 4.340 0.001 0.000 0.265 302 L C -1.658 175.335 176.870 0.204 0.000 0.962 302 L CA -0.582 54.345 54.840 0.146 0.000 0.891 302 L CB 1.324 43.522 42.059 0.231 0.000 1.248 302 L HN 0.531 nan 8.230 nan 0.000 0.410 303 L N 5.728 126.978 121.223 0.045 0.000 2.334 303 L HA 0.729 5.069 4.340 0.001 0.000 0.277 303 L C -1.031 175.757 176.870 -0.136 0.000 1.075 303 L CA 0.065 54.899 54.840 -0.009 0.000 0.804 303 L CB 1.710 43.724 42.059 -0.076 0.000 1.174 303 L HN 0.325 nan 8.230 nan 0.000 0.438 304 V N 3.308 123.107 119.914 -0.192 0.000 2.656 304 V HA 0.636 4.756 4.120 0.001 0.000 0.307 304 V C -0.468 175.482 176.094 -0.239 0.000 1.051 304 V CA -0.548 61.530 62.300 -0.370 0.000 0.893 304 V CB 2.041 33.445 31.823 -0.698 0.000 0.999 304 V HN 0.917 nan 8.190 nan 0.000 0.426 305 S N 2.456 118.008 115.700 -0.246 0.000 2.454 305 S HA 0.812 5.283 4.470 0.001 0.000 0.306 305 S C -0.150 174.352 174.600 -0.164 0.000 1.100 305 S CA -0.479 57.625 58.200 -0.160 0.000 1.087 305 S CB 1.790 64.907 63.200 -0.138 0.000 1.019 305 S HN 1.216 nan 8.310 nan 0.000 0.480 306 A N 2.604 125.370 122.820 -0.091 0.000 2.736 306 A HA 0.551 4.871 4.320 0.001 0.000 0.335 306 A C -0.059 177.427 177.584 -0.163 0.000 1.446 306 A CA -0.551 51.484 52.037 -0.004 0.000 1.028 306 A CB -0.249 18.848 19.000 0.162 0.000 1.154 306 A HN 0.855 nan 8.150 nan 0.000 0.507 307 D N 1.104 121.361 120.400 -0.239 0.000 2.481 307 D HA 0.390 5.031 4.640 0.001 0.000 0.283 307 D C -0.436 175.581 176.300 -0.471 0.000 1.192 307 D CA -0.194 53.595 54.000 -0.351 0.000 1.100 307 D CB 0.619 41.267 40.800 -0.253 0.000 1.166 307 D HN 0.376 nan 8.370 nan 0.000 0.584 308 N N -0.606 117.894 118.700 -0.335 0.000 2.549 308 N HA 0.594 5.335 4.740 0.001 0.000 0.281 308 N C -1.392 173.925 175.510 -0.321 0.000 1.084 308 N CA -0.493 52.394 53.050 -0.271 0.000 0.862 308 N CB 1.941 40.289 38.487 -0.232 0.000 1.333 308 N HN 0.416 nan 8.380 nan 0.000 0.523 309 A N 1.312 123.986 122.820 -0.244 0.000 2.322 309 A HA 0.336 4.657 4.320 0.001 0.000 0.269 309 A C 0.542 177.921 177.584 -0.341 0.000 1.094 309 A CA -0.199 51.667 52.037 -0.285 0.000 0.807 309 A CB 0.404 19.326 19.000 -0.130 0.000 1.047 309 A HN 0.737 nan 8.150 nan 0.000 0.487 310 H N 1.426 120.386 119.070 -0.185 0.000 2.273 310 H HA 0.269 4.826 4.556 0.002 0.000 0.311 310 H C 1.369 176.653 175.328 -0.073 0.000 1.057 310 H CA 1.268 57.086 56.048 -0.383 0.000 1.360 310 H CB -0.446 28.870 29.762 -0.742 0.000 1.414 310 H HN 1.325 nan 8.280 nan 0.000 0.516 311 G N 0.731 109.653 108.800 0.203 0.000 2.767 311 G HA2 -0.185 3.776 3.960 0.001 0.000 0.686 311 G HA3 -0.185 3.776 3.960 0.001 0.000 0.686 311 G C 0.024 175.263 174.900 0.566 0.000 1.213 311 G CA -0.117 45.100 45.100 0.194 0.000 0.803 311 G HN 0.558 nan 8.290 nan 0.000 0.603 312 V N 0.607 120.861 119.914 0.566 0.000 2.678 312 V HA 0.175 4.296 4.120 0.001 0.000 0.304 312 V C 1.082 177.486 176.094 0.517 0.000 1.086 312 V CA 0.212 62.898 62.300 0.642 0.000 1.246 312 V CB 0.638 32.727 31.823 0.445 0.000 0.861 312 V HN 1.042 nan 8.190 nan 0.000 0.491 313 H N 8.757 128.074 119.070 0.412 0.000 2.620 313 H HA 0.306 4.863 4.556 0.002 0.000 0.313 313 H C -1.581 173.815 175.328 0.114 0.000 1.075 313 H CA -1.943 54.220 56.048 0.192 0.000 1.397 313 H CB 2.199 31.930 29.762 -0.052 0.000 1.446 313 H HN 0.539 nan 8.280 nan 0.000 0.493 314 P HA -0.103 nan 4.420 nan 0.000 0.225 314 P C 0.429 177.795 177.300 0.110 0.000 1.148 314 P CA 1.039 64.216 63.100 0.127 0.000 0.779 314 P CB 0.708 32.438 31.700 0.051 0.000 0.780 315 N N -1.604 117.209 118.700 0.189 0.000 2.463 315 N HA 0.013 4.754 4.740 0.001 0.000 0.183 315 N C 0.062 175.305 175.510 -0.444 0.000 1.064 315 N CA 0.354 53.281 53.050 -0.205 0.000 0.879 315 N CB 0.161 38.400 38.487 -0.413 0.000 1.148 315 N HN 0.237 nan 8.380 nan 0.000 0.451 316 Y N 1.037 121.268 120.300 -0.115 0.000 2.723 316 Y HA 0.465 5.015 4.550 -0.000 0.000 0.374 316 Y C 1.217 177.118 175.900 0.002 0.000 1.062 316 Y CA -0.676 57.333 58.100 -0.152 0.000 1.321 316 Y CB 0.365 38.604 38.460 -0.368 0.000 1.405 316 Y HN 0.008 nan 8.280 nan 0.000 0.583 317 A N 0.187 123.081 122.820 0.123 0.000 2.067 317 A HA -0.139 4.182 4.320 0.001 0.000 0.219 317 A C 1.543 179.199 177.584 0.120 0.000 1.158 317 A CA 1.451 53.571 52.037 0.138 0.000 0.661 317 A CB -0.232 18.819 19.000 0.086 0.000 0.801 317 A HN 0.609 nan 8.150 nan 0.000 0.452 318 D N -1.465 118.988 120.400 0.088 0.000 2.690 318 D HA 0.057 4.697 4.640 0.001 0.000 0.236 318 D C 0.669 177.001 176.300 0.054 0.000 1.218 318 D CA -0.156 53.885 54.000 0.067 0.000 0.829 318 D CB -0.010 40.817 40.800 0.045 0.000 1.009 318 D HN 0.203 nan 8.370 nan 0.000 0.482 319 R N -0.369 120.158 120.500 0.045 0.000 2.446 319 R HA 0.221 4.562 4.340 0.001 0.000 0.254 319 R C 0.006 176.217 176.300 -0.148 0.000 0.918 319 R CA -0.071 55.991 56.100 -0.064 0.000 1.069 319 R CB 0.435 30.670 30.300 -0.110 0.000 1.194 319 R HN 0.386 nan 8.270 nan 0.000 0.534 320 H N -0.169 118.999 119.070 0.163 0.000 2.869 320 H HA 0.330 4.887 4.556 0.002 0.000 0.342 320 H C -0.812 174.600 175.328 0.141 0.000 1.250 320 H CA -0.973 55.184 56.048 0.183 0.000 1.217 320 H CB 1.939 31.839 29.762 0.231 0.000 1.917 320 H HN -0.039 nan 8.280 nan 0.000 0.586 321 D N 0.175 120.763 120.400 0.313 0.000 2.927 321 D HA 0.382 5.022 4.640 0.001 0.000 0.219 321 D C 0.489 176.819 176.300 0.050 0.000 1.248 321 D CA -0.047 54.036 54.000 0.138 0.000 0.861 321 D CB 1.828 42.691 40.800 0.105 0.000 1.677 321 D HN 0.842 nan 8.370 nan 0.000 0.511 322 A N 3.514 126.320 122.820 -0.023 0.000 4.191 322 A HA -0.393 3.928 4.320 0.001 0.000 0.361 322 A C 0.351 177.916 177.584 -0.033 0.000 1.622 322 A CA 2.192 54.188 52.037 -0.069 0.000 0.840 322 A CB -2.639 16.304 19.000 -0.096 0.000 1.507 322 A HN 1.008 nan 8.150 nan 0.000 0.562 323 N N 2.385 121.079 118.700 -0.011 0.000 2.452 323 N HA 0.490 5.230 4.740 0.001 0.000 0.266 323 N C -0.079 175.572 175.510 0.234 0.000 1.175 323 N CA 0.869 53.990 53.050 0.118 0.000 0.945 323 N CB 0.283 38.779 38.487 0.016 0.000 1.063 323 N HN 1.072 nan 8.380 nan 0.000 0.472 324 H N -0.642 118.422 119.070 -0.009 0.000 4.528 324 H HA 0.801 5.358 4.556 0.001 0.000 0.354 324 H C -0.241 175.037 175.328 -0.083 0.000 1.295 324 H CA -1.404 54.580 56.048 -0.107 0.000 0.752 324 H CB 0.694 30.433 29.762 -0.039 0.000 1.173 324 H HN 0.607 nan 8.280 nan 0.000 0.650 325 G N 1.491 110.068 108.800 -0.372 0.000 3.265 325 G HA2 0.135 4.096 3.960 0.001 0.000 0.236 325 G HA3 0.135 4.096 3.960 0.001 0.000 0.236 325 G C -3.351 171.454 174.900 -0.159 0.000 3.888 325 G CA -0.531 44.385 45.100 -0.306 0.000 0.423 325 G HN 0.431 nan 8.290 nan 0.000 0.303 326 P HA 0.432 nan 4.420 nan 0.000 0.270 326 P C 0.802 178.106 177.300 0.007 0.000 1.223 326 P CA 0.149 63.244 63.100 -0.009 0.000 0.785 326 P CB 1.007 32.712 31.700 0.008 0.000 0.923 327 A N 1.990 124.845 122.820 0.058 0.000 2.475 327 A HA 0.231 4.551 4.320 0.001 0.000 0.239 327 A C 0.511 178.137 177.584 0.071 0.000 1.087 327 A CA 0.042 52.123 52.037 0.074 0.000 0.779 327 A CB -1.043 18.012 19.000 0.093 0.000 1.036 327 A HN 0.569 nan 8.150 nan 0.000 0.506 328 L N -0.311 120.980 121.223 0.113 0.000 3.754 328 L HA -0.164 4.177 4.340 0.001 0.000 0.410 328 L C -0.349 176.588 176.870 0.111 0.000 1.230 328 L CA 0.870 55.801 54.840 0.151 0.000 0.901 328 L CB -2.267 39.852 42.059 0.100 0.000 1.982 328 L HN 0.823 nan 8.230 nan 0.000 0.822 329 N N -1.012 117.748 118.700 0.099 0.000 2.525 329 N HA 0.726 5.467 4.740 0.001 0.000 0.270 329 N C 0.389 175.877 175.510 -0.038 0.000 1.321 329 N CA 0.022 53.032 53.050 -0.067 0.000 0.797 329 N CB 1.466 39.889 38.487 -0.107 0.000 1.529 329 N HN 0.112 nan 8.380 nan 0.000 0.491 330 G N -0.991 107.646 108.800 -0.271 0.000 2.684 330 G HA2 0.361 4.322 3.960 0.001 0.000 0.255 330 G HA3 0.361 4.322 3.960 0.001 0.000 0.255 330 G C 0.346 175.245 174.900 -0.002 0.000 1.219 330 G CA -0.307 44.725 45.100 -0.115 0.000 0.901 330 G HN 0.464 nan 8.290 nan 0.000 0.548 331 G N 0.417 109.256 108.800 0.065 0.000 2.298 331 G HA2 0.429 4.390 3.960 0.001 0.000 0.263 331 G HA3 0.429 4.390 3.960 0.001 0.000 0.263 331 G C -2.447 172.507 174.900 0.090 0.000 1.229 331 G CA -0.473 44.690 45.100 0.106 0.000 0.976 331 G HN 0.415 nan 8.290 nan 0.000 0.459 332 P HA 0.159 nan 4.420 nan 0.000 0.276 332 P C 0.045 177.386 177.300 0.067 0.000 1.235 332 P CA -0.495 62.629 63.100 0.040 0.000 0.772 332 P CB 1.378 33.079 31.700 0.002 0.000 0.871 333 V N 5.703 125.674 119.914 0.095 0.000 2.381 333 V HA 0.057 4.178 4.120 0.001 0.000 0.257 333 V C 0.728 176.879 176.094 0.096 0.000 1.057 333 V CA 0.044 62.407 62.300 0.105 0.000 1.013 333 V CB -0.970 30.935 31.823 0.136 0.000 1.069 333 V HN 0.388 nan 8.190 nan 0.000 0.484 334 I N 5.518 126.128 120.570 0.068 0.000 2.379 334 I HA 0.276 4.446 4.170 0.001 0.000 0.290 334 I C 0.452 176.643 176.117 0.122 0.000 1.063 334 I CA 0.185 61.538 61.300 0.088 0.000 1.351 334 I CB 0.194 38.248 38.000 0.090 0.000 1.410 334 I HN 0.473 nan 8.210 nan 0.000 0.505 335 K N 7.951 128.396 120.400 0.075 0.000 2.559 335 K HA 0.662 4.983 4.320 0.001 0.000 0.249 335 K C -1.050 175.492 176.600 -0.097 0.000 0.958 335 K CA -0.314 56.007 56.287 0.057 0.000 0.901 335 K CB 1.685 34.272 32.500 0.146 0.000 1.124 335 K HN 0.516 nan 8.250 nan 0.000 0.437 336 I N 2.350 122.777 120.570 -0.238 0.000 2.647 336 I HA 0.250 4.421 4.170 0.001 0.000 0.295 336 I C 0.453 176.408 176.117 -0.270 0.000 1.078 336 I CA -0.591 60.465 61.300 -0.407 0.000 1.048 336 I CB 1.967 39.413 38.000 -0.923 0.000 1.239 336 I HN 0.696 nan 8.210 nan 0.000 0.421 337 N N 2.222 120.819 118.700 -0.171 0.000 2.104 337 N HA -0.038 4.703 4.740 0.001 0.000 0.227 337 N C 0.999 176.458 175.510 -0.086 0.000 1.321 337 N CA 0.152 53.142 53.050 -0.101 0.000 0.877 337 N CB 0.437 38.899 38.487 -0.042 0.000 1.117 337 N HN 0.588 nan 8.380 nan 0.000 0.486 338 S N 2.149 117.792 115.700 -0.095 0.000 2.436 338 S HA -0.066 4.405 4.470 0.001 0.000 0.208 338 S C 1.216 175.778 174.600 -0.063 0.000 1.063 338 S CA 0.927 59.090 58.200 -0.062 0.000 1.120 338 S CB -0.492 62.678 63.200 -0.049 0.000 1.053 338 S HN 0.232 nan 8.310 nan 0.000 0.407 339 N N 0.282 118.936 118.700 -0.077 0.000 2.291 339 N HA 0.335 5.076 4.740 0.001 0.000 0.244 339 N C 0.649 176.119 175.510 -0.066 0.000 1.216 339 N CA 0.007 53.023 53.050 -0.057 0.000 0.879 339 N CB 0.751 39.214 38.487 -0.040 0.000 1.167 339 N HN 0.610 nan 8.380 nan 0.000 0.515 340 Q N -0.565 119.166 119.800 -0.116 0.000 2.527 340 Q HA 0.278 4.619 4.340 0.001 0.000 0.252 340 Q C -0.442 175.506 176.000 -0.086 0.000 0.827 340 Q CA -0.340 55.402 55.803 -0.101 0.000 0.979 340 Q CB 1.086 29.702 28.738 -0.204 0.000 1.248 340 Q HN -0.009 nan 8.270 nan 0.000 0.578 341 R N 1.550 121.935 120.500 -0.192 0.000 2.728 341 R HA -0.179 4.162 4.340 0.001 0.000 0.283 341 R C -1.514 174.807 176.300 0.035 0.000 0.956 341 R CA 0.486 56.520 56.100 -0.110 0.000 0.785 341 R CB -1.500 28.775 30.300 -0.041 0.000 2.035 341 R HN 0.368 nan 8.270 nan 0.000 0.510 342 Y N 0.694 120.964 120.300 -0.050 0.000 2.286 342 Y HA 0.362 4.913 4.550 0.001 0.000 0.347 342 Y C 1.778 177.649 175.900 -0.048 0.000 1.351 342 Y CA -0.667 57.400 58.100 -0.055 0.000 1.640 342 Y CB 0.254 38.673 38.460 -0.068 0.000 1.560 342 Y HN 0.567 nan 8.280 nan 0.000 0.574 343 A N -0.113 122.786 122.820 0.132 0.000 3.656 343 A HA 0.232 4.553 4.320 0.001 0.000 0.151 343 A C 0.225 177.835 177.584 0.043 0.000 1.657 343 A CA 0.394 52.457 52.037 0.043 0.000 1.148 343 A CB -1.157 17.838 19.000 -0.008 0.000 1.569 343 A HN 0.805 nan 8.150 nan 0.000 0.709 344 T N 0.959 115.521 114.554 0.014 0.000 1.654 344 T HA -0.118 4.232 4.350 0.001 0.000 0.631 344 T C -0.175 174.545 174.700 0.034 0.000 0.940 344 T CA 0.866 62.979 62.100 0.022 0.000 3.353 344 T CB -1.833 67.059 68.868 0.039 0.000 1.933 344 T HN 1.135 nan 8.240 nan 0.000 0.395 345 N N 0.703 119.421 118.700 0.029 0.000 2.909 345 N HA 0.660 5.401 4.740 0.001 0.000 0.326 345 N C 1.418 176.957 175.510 0.048 0.000 1.368 345 N CA -0.271 52.799 53.050 0.032 0.000 0.797 345 N CB 0.073 38.571 38.487 0.018 0.000 1.150 345 N HN 0.210 nan 8.380 nan 0.000 0.550 346 S N -0.303 115.424 115.700 0.044 0.000 2.338 346 S HA -0.176 4.295 4.470 0.001 0.000 0.218 346 S C 1.159 175.804 174.600 0.076 0.000 1.032 346 S CA 1.406 59.638 58.200 0.053 0.000 0.999 346 S CB -0.866 62.358 63.200 0.040 0.000 0.905 346 S HN 0.800 nan 8.310 nan 0.000 0.439 347 E N 0.942 121.183 120.200 0.069 0.000 2.463 347 E HA 0.110 4.460 4.350 0.001 0.000 0.191 347 E C 0.588 177.262 176.600 0.124 0.000 1.083 347 E CA 0.509 56.969 56.400 0.101 0.000 0.872 347 E CB -0.292 29.440 29.700 0.053 0.000 0.966 347 E HN 0.336 nan 8.360 nan 0.000 0.491 348 T N 0.217 114.839 114.554 0.112 0.000 3.071 348 T HA 0.189 4.539 4.350 0.001 0.000 0.239 348 T C 1.931 176.738 174.700 0.179 0.000 0.997 348 T CA 0.551 62.721 62.100 0.118 0.000 1.134 348 T CB 0.166 69.059 68.868 0.041 0.000 0.928 348 T HN 0.314 nan 8.240 nan 0.000 0.453 349 A N 1.452 124.360 122.820 0.146 0.000 1.898 349 A HA 0.191 4.512 4.320 0.001 0.000 0.216 349 A C 2.453 180.146 177.584 0.183 0.000 1.181 349 A CA 1.835 53.968 52.037 0.159 0.000 0.620 349 A CB -1.233 17.836 19.000 0.116 0.000 0.819 349 A HN 0.485 nan 8.150 nan 0.000 0.442 350 G N -2.262 106.642 108.800 0.174 0.000 2.448 350 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 350 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 350 G C 1.244 176.267 174.900 0.205 0.000 1.135 350 G CA 0.809 46.004 45.100 0.157 0.000 0.784 350 G HN 0.431 nan 8.290 nan 0.000 0.543 351 F N -0.832 119.202 119.950 0.139 0.000 2.789 351 F HA 0.436 4.964 4.527 0.001 0.000 0.300 351 F C 0.529 176.478 175.800 0.249 0.000 1.132 351 F CA -0.222 57.886 58.000 0.181 0.000 1.404 351 F CB 0.403 39.503 39.000 0.167 0.000 1.114 351 F HN 0.068 nan 8.300 nan 0.000 0.584 352 F N 0.440 120.487 119.950 0.162 0.000 2.623 352 F HA 0.341 4.868 4.527 0.001 0.000 0.361 352 F C 0.933 176.752 175.800 0.032 0.000 1.469 352 F CA -0.187 57.853 58.000 0.067 0.000 1.126 352 F CB -0.193 38.819 39.000 0.021 0.000 1.221 352 F HN -0.151 nan 8.300 nan 0.000 0.536 353 R N -1.262 119.228 120.500 -0.017 0.000 3.071 353 R HA -0.001 4.339 4.340 0.001 0.000 0.138 353 R C 1.638 177.904 176.300 -0.057 0.000 0.826 353 R CA 0.207 56.285 56.100 -0.037 0.000 1.659 353 R CB -0.294 30.036 30.300 0.049 0.000 1.678 353 R HN 0.437 nan 8.270 nan 0.000 0.514 354 H N 1.204 120.201 119.070 -0.121 0.000 2.395 354 H HA -0.006 4.550 4.556 0.001 0.000 0.299 354 H C 1.676 176.892 175.328 -0.187 0.000 1.070 354 H CA 1.179 57.142 56.048 -0.142 0.000 1.356 354 H CB 0.513 30.185 29.762 -0.150 0.000 1.401 354 H HN 0.182 nan 8.280 nan 0.000 0.524 355 L N 0.838 121.891 121.223 -0.283 0.000 2.141 355 L HA -0.136 4.204 4.340 0.001 0.000 0.209 355 L C 2.657 179.311 176.870 -0.358 0.000 1.094 355 L CA 1.256 55.899 54.840 -0.329 0.000 0.763 355 L CB -1.320 40.611 42.059 -0.214 0.000 0.908 355 L HN 0.421 nan 8.230 nan 0.000 0.437 356 C N -0.308 118.753 119.300 -0.398 0.000 2.486 356 C HA -0.122 4.339 4.460 0.001 0.000 0.279 356 C C 2.821 177.670 174.990 -0.235 0.000 1.302 356 C CA 0.841 59.653 59.018 -0.344 0.000 1.720 356 C CB -0.396 27.126 27.740 -0.365 0.000 2.030 356 C HN 0.629 nan 8.230 nan 0.000 0.490 357 Q N -0.044 119.622 119.800 -0.222 0.000 2.119 357 Q HA -0.204 4.137 4.340 0.001 0.000 0.201 357 Q C 1.943 177.826 176.000 -0.194 0.000 0.972 357 Q CA 1.764 57.463 55.803 -0.172 0.000 0.847 357 Q CB -0.376 28.289 28.738 -0.122 0.000 0.903 357 Q HN 0.687 nan 8.270 nan 0.000 0.433 358 D N -0.520 119.702 120.400 -0.298 0.000 2.144 358 D HA -0.077 4.564 4.640 0.001 0.000 0.199 358 D C 0.526 176.726 176.300 -0.167 0.000 0.984 358 D CA 0.899 54.737 54.000 -0.270 0.000 0.834 358 D CB 0.211 40.775 40.800 -0.394 0.000 0.955 358 D HN 0.106 nan 8.370 nan 0.000 0.465 359 S N 0.564 116.169 115.700 -0.159 0.000 2.552 359 S HA 0.136 4.607 4.470 0.001 0.000 0.246 359 S C -0.720 173.833 174.600 -0.079 0.000 1.019 359 S CA -0.252 57.887 58.200 -0.101 0.000 1.045 359 S CB 0.463 63.609 63.200 -0.090 0.000 0.784 359 S HN 0.227 nan 8.310 nan 0.000 0.453 360 E N 0.439 120.586 120.200 -0.088 0.000 7.548 360 E HA -0.134 4.216 4.350 0.001 0.000 0.443 360 E C 0.154 176.705 176.600 -0.082 0.000 0.387 360 E CA 0.107 56.466 56.400 -0.068 0.000 0.714 360 E CB -0.632 29.049 29.700 -0.031 0.000 0.961 360 E HN 0.305 nan 8.360 nan 0.000 0.264 361 V N -0.003 119.851 119.914 -0.100 0.000 3.923 361 V HA 0.471 4.591 4.120 0.001 0.000 0.264 361 V C -1.724 174.257 176.094 -0.189 0.000 0.897 361 V CA -0.462 61.758 62.300 -0.134 0.000 0.882 361 V CB -0.431 31.323 31.823 -0.117 0.000 1.206 361 V HN 0.630 nan 8.190 nan 0.000 0.396 362 P HA 0.479 nan 4.420 nan 0.000 0.297 362 P C -0.927 176.269 177.300 -0.173 0.000 1.319 362 P CA -0.219 62.768 63.100 -0.189 0.000 0.810 362 P CB 1.478 33.067 31.700 -0.185 0.000 0.947 363 V N 4.045 123.888 119.914 -0.117 0.000 2.439 363 V HA 0.274 4.395 4.120 0.001 0.000 0.282 363 V C -0.046 176.022 176.094 -0.044 0.000 1.039 363 V CA -0.028 62.227 62.300 -0.075 0.000 0.913 363 V CB 1.111 32.892 31.823 -0.070 0.000 0.983 363 V HN 0.539 nan 8.190 nan 0.000 0.460 364 Q N 3.545 123.329 119.800 -0.027 0.000 2.823 364 Q HA 0.810 5.150 4.340 0.001 0.000 0.230 364 Q C -0.805 175.214 176.000 0.032 0.000 1.026 364 Q CA -0.619 55.172 55.803 -0.020 0.000 0.940 364 Q CB 2.088 30.784 28.738 -0.070 0.000 1.382 364 Q HN 0.935 nan 8.270 nan 0.000 0.502 365 S N -0.870 114.862 115.700 0.053 0.000 2.565 365 S HA 0.670 5.141 4.470 0.001 0.000 0.269 365 S C -0.983 173.747 174.600 0.217 0.000 1.153 365 S CA -0.796 57.479 58.200 0.126 0.000 0.835 365 S CB 1.135 64.413 63.200 0.130 0.000 1.122 365 S HN 0.690 nan 8.310 nan 0.000 0.462 366 F N -0.469 119.490 119.950 0.015 0.000 2.183 366 F HA -0.143 4.385 4.527 0.001 0.000 0.318 366 F C 0.504 176.307 175.800 0.006 0.000 1.277 366 F CA 0.837 58.850 58.000 0.021 0.000 0.914 366 F CB -0.445 38.568 39.000 0.023 0.000 4.133 366 F HN 0.836 nan 8.300 nan 0.000 0.140 367 V N 0.982 120.758 119.914 -0.230 0.000 3.406 367 V HA 0.174 4.294 4.120 0.001 0.000 0.266 367 V C 0.121 176.294 176.094 0.131 0.000 1.697 367 V CA 1.297 63.594 62.300 -0.005 0.000 1.046 367 V CB 0.886 32.734 31.823 0.041 0.000 0.879 367 V HN 0.999 nan 8.190 nan 0.000 0.399 368 T N 0.048 114.456 114.554 -0.243 0.000 2.819 368 T HA 0.652 5.003 4.350 0.001 0.000 0.271 368 T C -0.410 174.392 174.700 0.170 0.000 0.986 368 T CA -0.466 61.577 62.100 -0.096 0.000 0.989 368 T CB 1.646 70.344 68.868 -0.283 0.000 1.396 368 T HN 0.342 nan 8.240 nan 0.000 0.597 369 R N -0.288 120.291 120.500 0.131 0.000 2.867 369 R HA 0.498 4.839 4.340 0.001 0.000 0.268 369 R C 1.229 177.612 176.300 0.138 0.000 1.014 369 R CA -0.724 55.494 56.100 0.197 0.000 0.946 369 R CB 1.564 31.936 30.300 0.119 0.000 1.208 369 R HN 0.574 nan 8.270 nan 0.000 0.477 370 S N 0.411 116.194 115.700 0.139 0.000 2.368 370 S HA -0.178 4.293 4.470 0.001 0.000 0.225 370 S C 1.152 175.780 174.600 0.046 0.000 1.030 370 S CA 1.886 60.140 58.200 0.090 0.000 0.999 370 S CB -0.120 63.124 63.200 0.073 0.000 0.844 370 S HN 0.683 nan 8.310 nan 0.000 0.459 371 D N -0.095 120.329 120.400 0.039 0.000 2.201 371 D HA 0.127 4.768 4.640 0.001 0.000 0.209 371 D C 1.098 177.403 176.300 0.008 0.000 0.961 371 D CA 0.549 54.560 54.000 0.019 0.000 0.861 371 D CB 0.083 40.894 40.800 0.017 0.000 0.997 371 D HN 0.231 nan 8.370 nan 0.000 0.486 372 M N -0.559 119.048 119.600 0.011 0.000 2.066 372 M HA 0.399 4.879 4.480 0.001 0.000 0.203 372 M C -0.088 176.201 176.300 -0.018 0.000 1.145 372 M CA 0.648 55.944 55.300 -0.007 0.000 1.084 372 M CB 0.823 33.416 32.600 -0.011 0.000 1.177 372 M HN 0.214 nan 8.290 nan 0.000 0.588 373 G N 0.616 109.398 108.800 -0.031 0.000 3.190 373 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 373 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 373 G C -1.056 173.825 174.900 -0.032 0.000 1.033 373 G CA -0.542 44.536 45.100 -0.038 0.000 0.797 373 G HN 1.300 nan 8.290 nan 0.000 0.567 374 C N 2.319 121.610 119.300 -0.015 0.000 2.686 374 C HA 1.035 5.496 4.460 0.001 0.000 0.318 374 C C 1.739 176.742 174.990 0.022 0.000 1.160 374 C CA 0.496 59.509 59.018 -0.009 0.000 1.396 374 C CB 1.299 29.026 27.740 -0.022 0.000 1.924 374 C HN 3.037 nan 8.230 nan 0.000 0.471 375 G N 2.281 111.095 108.800 0.025 0.000 2.704 375 G HA2 -0.197 3.763 3.960 0.001 0.000 0.344 375 G HA3 -0.197 3.763 3.960 0.001 0.000 0.344 375 G C 0.770 175.741 174.900 0.119 0.000 1.200 375 G CA 1.902 47.028 45.100 0.044 0.000 0.962 375 G HN 2.881 nan 8.290 nan 0.000 0.552 376 S N -0.598 115.140 115.700 0.063 0.000 3.572 376 S HA -0.121 4.349 4.470 0.001 0.000 0.394 376 S C 0.792 175.363 174.600 -0.048 0.000 0.923 376 S CA 1.724 59.932 58.200 0.013 0.000 1.291 376 S CB -1.828 61.402 63.200 0.051 0.000 0.914 376 S HN 2.525 nan 8.310 nan 0.000 0.545 377 T N 1.471 115.999 114.554 -0.043 0.000 3.624 377 T HA 0.366 4.716 4.350 0.001 0.000 0.231 377 T C 0.963 175.594 174.700 -0.114 0.000 0.865 377 T CA -0.178 61.887 62.100 -0.058 0.000 0.926 377 T CB -0.710 68.132 68.868 -0.044 0.000 1.189 377 T HN 0.815 nan 8.240 nan 0.000 0.640 378 I N -0.112 120.345 120.570 -0.188 0.000 2.671 378 I HA 0.395 4.566 4.170 0.001 0.000 0.285 378 I C 1.108 177.180 176.117 -0.076 0.000 1.148 378 I CA 0.131 61.348 61.300 -0.138 0.000 1.386 378 I CB -1.236 36.652 38.000 -0.186 0.000 1.406 378 I HN 0.578 nan 8.210 nan 0.000 0.540 379 G N 9.030 117.838 108.800 0.013 0.000 2.700 379 G HA2 -0.305 3.656 3.960 0.001 0.000 0.350 379 G HA3 -0.305 3.656 3.960 0.001 0.000 0.350 379 G C -2.147 172.749 174.900 -0.005 0.000 1.250 379 G CA 0.223 45.373 45.100 0.084 0.000 0.978 379 G HN 0.673 nan 8.290 nan 0.000 0.551 380 P HA 0.362 nan 4.420 nan 0.000 0.258 380 P C 0.433 177.680 177.300 -0.088 0.000 1.187 380 P CA 1.380 64.425 63.100 -0.091 0.000 0.767 380 P CB 0.664 32.304 31.700 -0.100 0.000 0.770 381 I N 2.258 122.780 120.570 -0.079 0.000 4.707 381 I HA -0.207 3.964 4.170 0.001 0.000 0.304 381 I C 0.965 177.060 176.117 -0.038 0.000 0.531 381 I CA 1.806 63.081 61.300 -0.042 0.000 1.492 381 I CB -1.061 36.933 38.000 -0.010 0.000 3.431 381 I HN 0.226 nan 8.210 nan 0.000 1.054 382 T N 0.424 114.951 114.554 -0.045 0.000 3.037 382 T HA 0.489 4.840 4.350 0.001 0.000 0.252 382 T C 1.466 176.148 174.700 -0.030 0.000 1.073 382 T CA 0.720 62.803 62.100 -0.028 0.000 1.091 382 T CB 0.045 68.896 68.868 -0.028 0.000 0.935 382 T HN 0.466 nan 8.240 nan 0.000 0.488 383 A N 1.333 124.088 122.820 -0.108 0.000 2.218 383 A HA 0.277 4.598 4.320 0.001 0.000 0.209 383 A C 2.193 179.614 177.584 -0.271 0.000 1.168 383 A CA 0.248 52.100 52.037 -0.308 0.000 0.804 383 A CB -0.461 18.170 19.000 -0.616 0.000 0.834 383 A HN 0.357 nan 8.150 nan 0.000 0.482 384 S N 0.018 115.628 115.700 -0.149 0.000 2.555 384 S HA -0.066 4.405 4.470 0.001 0.000 0.230 384 S C 1.636 176.194 174.600 -0.071 0.000 0.978 384 S CA 0.721 58.855 58.200 -0.112 0.000 0.934 384 S CB -0.107 63.048 63.200 -0.075 0.000 0.766 384 S HN 0.578 nan 8.310 nan 0.000 0.533 385 Q N 0.771 120.545 119.800 -0.044 0.000 2.437 385 Q HA 0.073 4.413 4.340 0.001 0.000 0.210 385 Q C 1.935 177.956 176.000 0.034 0.000 0.972 385 Q CA 0.453 56.261 55.803 0.007 0.000 0.903 385 Q CB -0.540 28.221 28.738 0.039 0.000 0.967 385 Q HN 0.374 nan 8.270 nan 0.000 0.486 386 V N -1.043 118.870 119.914 -0.001 0.000 2.295 386 V HA -0.081 4.040 4.120 0.001 0.000 0.246 386 V C 1.357 177.415 176.094 -0.061 0.000 1.049 386 V CA 1.740 64.058 62.300 0.030 0.000 1.024 386 V CB -0.540 31.240 31.823 -0.070 0.000 0.648 386 V HN 0.517 nan 8.190 nan 0.000 0.447 387 G N -0.656 108.080 108.800 -0.106 0.000 2.245 387 G HA2 -0.065 3.896 3.960 0.001 0.000 0.116 387 G HA3 -0.065 3.896 3.960 0.001 0.000 0.116 387 G C -0.478 174.341 174.900 -0.136 0.000 1.054 387 G CA -0.192 44.844 45.100 -0.107 0.000 0.728 387 G HN 0.424 nan 8.290 nan 0.000 0.483 388 V N 0.211 120.047 119.914 -0.130 0.000 2.680 388 V HA 0.597 4.718 4.120 0.001 0.000 0.309 388 V C 0.711 176.752 176.094 -0.087 0.000 1.052 388 V CA -1.318 60.914 62.300 -0.113 0.000 0.908 388 V CB 1.814 33.562 31.823 -0.124 0.000 1.001 388 V HN 0.402 nan 8.190 nan 0.000 0.431 389 R N 1.648 122.105 120.500 -0.072 0.000 2.489 389 R HA 0.458 4.799 4.340 0.001 0.000 0.287 389 R C -0.406 175.852 176.300 -0.070 0.000 1.053 389 R CA 0.001 56.063 56.100 -0.064 0.000 1.036 389 R CB 0.396 30.657 30.300 -0.064 0.000 0.966 389 R HN 0.724 nan 8.270 nan 0.000 0.432 390 T N 2.356 116.865 114.554 -0.076 0.000 2.792 390 T HA 0.225 4.576 4.350 0.001 0.000 0.280 390 T C -0.205 174.422 174.700 -0.122 0.000 0.990 390 T CA -0.697 61.340 62.100 -0.105 0.000 0.960 390 T CB 1.757 70.563 68.868 -0.104 0.000 0.939 390 T HN 0.182 nan 8.240 nan 0.000 0.439 391 V N 3.724 123.514 119.914 -0.207 0.000 2.389 391 V HA 0.202 4.322 4.120 0.001 0.000 0.264 391 V C 0.398 176.317 176.094 -0.291 0.000 1.049 391 V CA -0.519 61.610 62.300 -0.285 0.000 0.932 391 V CB 0.728 32.214 31.823 -0.563 0.000 1.011 391 V HN 0.835 nan 8.190 nan 0.000 0.475 392 D N 5.502 125.796 120.400 -0.178 0.000 2.479 392 D HA 0.398 5.038 4.640 0.001 0.000 0.218 392 D C -0.181 176.032 176.300 -0.145 0.000 1.131 392 D CA -0.145 53.759 54.000 -0.160 0.000 0.916 392 D CB 0.822 41.563 40.800 -0.097 0.000 1.022 392 D HN 0.531 nan 8.370 nan 0.000 0.515 393 I N -0.083 120.368 120.570 -0.198 0.000 3.540 393 I HA 0.945 5.115 4.170 0.001 0.000 0.288 393 I C 0.720 176.781 176.117 -0.093 0.000 1.169 393 I CA -0.698 60.532 61.300 -0.117 0.000 1.038 393 I CB 1.718 39.655 38.000 -0.105 0.000 1.338 393 I HN 0.215 nan 8.210 nan 0.000 0.507 394 G N 0.070 108.860 108.800 -0.018 0.000 2.474 394 G HA2 0.553 4.514 3.960 0.001 0.000 0.234 394 G HA3 0.553 4.514 3.960 0.001 0.000 0.234 394 G C -2.008 172.962 174.900 0.116 0.000 1.204 394 G CA -0.835 44.272 45.100 0.012 0.000 0.939 394 G HN 0.630 nan 8.290 nan 0.000 0.491 395 L N 0.954 122.251 121.223 0.123 0.000 2.436 395 L HA 0.424 4.765 4.340 0.001 0.000 0.268 395 L C -2.610 174.290 176.870 0.050 0.000 0.974 395 L CA -1.872 53.045 54.840 0.128 0.000 0.826 395 L CB 3.006 45.194 42.059 0.215 0.000 1.291 395 L HN 0.200 nan 8.230 nan 0.000 0.406 396 P HA 0.029 nan 4.420 nan 0.000 0.256 396 P C -0.983 176.352 177.300 0.058 0.000 1.189 396 P CA 0.626 63.742 63.100 0.026 0.000 0.808 396 P CB 0.227 31.946 31.700 0.032 0.000 0.793 397 T N 3.929 118.503 114.554 0.034 0.000 3.395 397 T HA 0.379 4.730 4.350 0.001 0.000 0.330 397 T C -0.936 173.826 174.700 0.103 0.000 1.076 397 T CA -0.209 61.941 62.100 0.083 0.000 1.070 397 T CB 0.455 69.363 68.868 0.067 0.000 1.119 397 T HN -0.042 nan 8.240 nan 0.000 0.462 398 F N 1.956 121.997 119.950 0.153 0.000 2.544 398 F HA 0.715 5.243 4.527 0.001 0.000 0.378 398 F C 0.862 176.769 175.800 0.178 0.000 1.112 398 F CA -0.448 57.690 58.000 0.231 0.000 1.115 398 F CB 0.872 40.026 39.000 0.257 0.000 1.436 398 F HN 0.811 nan 8.300 nan 0.000 0.496 399 A N 1.802 125.023 122.820 0.668 0.000 2.610 399 A HA -0.244 4.077 4.320 0.001 0.000 0.299 399 A C 0.153 177.897 177.584 0.267 0.000 1.487 399 A CA 0.766 53.017 52.037 0.355 0.000 0.743 399 A CB -2.372 16.778 19.000 0.251 0.000 1.070 399 A HN 0.648 nan 8.150 nan 0.000 0.439 400 M N -0.319 119.449 119.600 0.279 0.000 1.878 400 M HA 0.421 4.902 4.480 0.001 0.000 0.236 400 M C 1.450 177.905 176.300 0.258 0.000 1.315 400 M CA 1.164 56.599 55.300 0.226 0.000 0.986 400 M CB -0.031 32.675 32.600 0.177 0.000 1.324 400 M HN 0.588 nan 8.290 nan 0.000 0.474 401 H N -1.153 117.950 119.070 0.054 0.000 2.690 401 H HA -0.166 4.391 4.556 0.001 0.000 0.309 401 H C -0.373 174.971 175.328 0.027 0.000 1.138 401 H CA 0.399 56.464 56.048 0.028 0.000 1.142 401 H CB -1.117 28.649 29.762 0.007 0.000 1.410 401 H HN 0.539 nan 8.280 nan 0.000 0.409 402 S N -0.750 115.027 115.700 0.129 0.000 3.144 402 S HA 0.626 5.096 4.470 0.001 0.000 0.325 402 S C 0.174 174.812 174.600 0.063 0.000 1.161 402 S CA -0.477 57.779 58.200 0.093 0.000 0.920 402 S CB 1.303 64.571 63.200 0.112 0.000 1.340 402 S HN 0.266 nan 8.310 nan 0.000 0.681 403 I N 0.984 121.592 120.570 0.062 0.000 3.283 403 I HA 0.584 4.754 4.170 0.001 0.000 0.342 403 I C 0.070 176.210 176.117 0.037 0.000 1.510 403 I CA -0.192 61.130 61.300 0.037 0.000 1.006 403 I CB 0.166 38.187 38.000 0.035 0.000 1.596 403 I HN 0.428 nan 8.210 nan 0.000 0.509 404 R N 1.198 121.727 120.500 0.047 0.000 3.324 404 R HA 0.236 4.577 4.340 0.001 0.000 0.270 404 R C -1.565 174.778 176.300 0.071 0.000 0.893 404 R CA -0.849 55.279 56.100 0.046 0.000 0.794 404 R CB 0.468 30.797 30.300 0.048 0.000 1.510 404 R HN 0.200 nan 8.270 nan 0.000 0.493 405 E N 0.877 121.118 120.200 0.070 0.000 7.553 405 E HA -0.119 4.232 4.350 0.001 0.000 0.426 405 E C -1.922 174.742 176.600 0.107 0.000 0.455 405 E CA 0.860 57.313 56.400 0.088 0.000 0.852 405 E CB -0.206 29.556 29.700 0.104 0.000 0.955 405 E HN 0.873 nan 8.360 nan 0.000 0.262 406 L N 1.102 122.383 121.223 0.096 0.000 3.052 406 L HA 0.157 4.498 4.340 0.001 0.000 0.540 406 L C -0.773 176.167 176.870 0.117 0.000 1.001 406 L CA 2.548 57.452 54.840 0.107 0.000 1.287 406 L CB -0.867 41.269 42.059 0.127 0.000 1.312 406 L HN 1.618 nan 8.230 nan 0.000 0.637 407 A N 4.063 126.944 122.820 0.102 0.000 2.401 407 A HA 0.651 4.972 4.320 0.001 0.000 0.313 407 A C 0.248 177.889 177.584 0.096 0.000 1.013 407 A CA -0.254 51.845 52.037 0.103 0.000 1.034 407 A CB -0.248 18.811 19.000 0.099 0.000 1.324 407 A HN 1.907 nan 8.150 nan 0.000 0.366 408 G N 0.762 109.624 108.800 0.104 0.000 2.484 408 G HA2 0.415 4.375 3.960 0.001 0.000 0.235 408 G HA3 0.415 4.375 3.960 0.001 0.000 0.235 408 G C 0.737 175.701 174.900 0.106 0.000 1.282 408 G CA 0.651 45.820 45.100 0.114 0.000 0.857 408 G HN 1.582 nan 8.290 nan 0.000 0.571 409 S N 0.503 116.268 115.700 0.109 0.000 2.519 409 S HA 0.247 4.717 4.470 0.001 0.000 0.245 409 S C 0.692 175.306 174.600 0.022 0.000 1.152 409 S CA -0.347 57.888 58.200 0.058 0.000 1.175 409 S CB -0.351 62.877 63.200 0.046 0.000 0.829 409 S HN 0.754 nan 8.310 nan 0.000 0.472 410 H N -0.828 118.245 119.070 0.005 0.000 3.678 410 H HA 0.205 4.762 4.556 0.001 0.000 0.246 410 H C 0.888 176.128 175.328 -0.147 0.000 1.016 410 H CA 0.220 56.235 56.048 -0.056 0.000 1.104 410 H CB 0.385 30.181 29.762 0.056 0.000 1.449 410 H HN 0.385 nan 8.280 nan 0.000 0.606 411 D N 1.972 122.478 120.400 0.177 0.000 2.178 411 D HA -0.146 4.495 4.640 0.001 0.000 0.201 411 D C 2.053 178.389 176.300 0.061 0.000 0.980 411 D CA 1.293 55.430 54.000 0.229 0.000 0.842 411 D CB 0.045 40.944 40.800 0.165 0.000 0.948 411 D HN 0.345 nan 8.370 nan 0.000 0.472 412 L N -0.466 120.735 121.223 -0.037 0.000 2.201 412 L HA 0.129 4.470 4.340 0.001 0.000 0.212 412 L C 2.127 178.920 176.870 -0.128 0.000 1.105 412 L CA 1.590 56.375 54.840 -0.091 0.000 0.775 412 L CB -1.791 40.211 42.059 -0.096 0.000 0.913 412 L HN -0.002 nan 8.230 nan 0.000 0.440 413 A N 0.029 122.714 122.820 -0.225 0.000 2.119 413 A HA -0.117 4.204 4.320 0.001 0.000 0.217 413 A C 1.848 179.288 177.584 -0.241 0.000 1.153 413 A CA 1.002 52.883 52.037 -0.260 0.000 0.692 413 A CB -0.801 17.997 19.000 -0.336 0.000 0.799 413 A HN 0.652 nan 8.150 nan 0.000 0.458 414 H N -2.076 117.009 119.070 0.025 0.000 2.520 414 H HA 0.203 4.760 4.556 0.001 0.000 0.279 414 H C 1.735 177.060 175.328 -0.005 0.000 0.990 414 H CA 0.679 56.733 56.048 0.010 0.000 1.288 414 H CB 0.158 29.930 29.762 0.015 0.000 1.446 414 H HN 0.367 nan 8.280 nan 0.000 0.538 415 L N 1.406 122.675 121.223 0.076 0.000 2.240 415 L HA -0.074 4.267 4.340 0.001 0.000 0.211 415 L C 2.158 179.026 176.870 -0.002 0.000 1.106 415 L CA 0.636 55.495 54.840 0.033 0.000 0.793 415 L CB -0.112 41.928 42.059 -0.031 0.000 0.927 415 L HN 0.287 nan 8.230 nan 0.000 0.446 416 V N -2.847 117.053 119.914 -0.024 0.000 2.379 416 V HA -0.137 3.984 4.120 0.001 0.000 0.245 416 V C 1.734 177.832 176.094 0.006 0.000 1.044 416 V CA 0.944 63.231 62.300 -0.022 0.000 1.036 416 V CB -0.915 30.885 31.823 -0.037 0.000 0.664 416 V HN 0.299 nan 8.190 nan 0.000 0.453 417 K N -0.578 119.830 120.400 0.013 0.000 2.273 417 K HA 0.372 4.693 4.320 0.001 0.000 0.240 417 K C 1.053 177.664 176.600 0.017 0.000 1.056 417 K CA 0.610 56.908 56.287 0.019 0.000 0.910 417 K CB 1.217 33.731 32.500 0.023 0.000 1.196 417 K HN 0.129 nan 8.250 nan 0.000 0.509 418 V N -0.911 118.998 119.914 -0.009 0.000 0.558 418 V HA -0.452 3.669 4.120 0.001 0.000 0.092 418 V C 1.707 177.827 176.094 0.043 0.000 2.022 418 V CA 2.316 64.579 62.300 -0.062 0.000 3.478 418 V CB -1.445 30.286 31.823 -0.154 0.000 0.770 418 V HN 0.773 nan 8.190 nan 0.000 0.801 419 L N 0.536 121.814 121.223 0.093 0.000 2.141 419 L HA 0.012 4.353 4.340 0.001 0.000 0.209 419 L C 2.458 179.330 176.870 0.002 0.000 1.094 419 L CA 1.902 56.808 54.840 0.110 0.000 0.763 419 L CB -0.662 41.401 42.059 0.006 0.000 0.908 419 L HN 0.653 nan 8.230 nan 0.000 0.437 420 G N -0.716 108.105 108.800 0.034 0.000 2.421 420 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 420 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 420 G C 1.708 176.689 174.900 0.135 0.000 1.143 420 G CA 0.675 45.840 45.100 0.108 0.000 0.784 420 G HN 0.444 nan 8.290 nan 0.000 0.541 421 A N 0.362 123.240 122.820 0.096 0.000 2.016 421 A HA 0.212 4.533 4.320 0.001 0.000 0.217 421 A C 2.030 179.694 177.584 0.134 0.000 1.162 421 A CA 1.158 53.243 52.037 0.079 0.000 0.662 421 A CB -0.417 18.593 19.000 0.017 0.000 0.812 421 A HN 0.423 nan 8.150 nan 0.000 0.450 422 F N -0.683 119.296 119.950 0.048 0.000 2.186 422 F HA -0.115 4.412 4.527 0.002 0.000 0.299 422 F C 1.509 177.423 175.800 0.190 0.000 1.090 422 F CA 0.988 59.061 58.000 0.121 0.000 1.307 422 F CB -0.327 38.773 39.000 0.166 0.000 1.019 422 F HN 0.279 nan 8.300 nan 0.000 0.489 423 Y N 1.192 121.428 120.300 -0.107 0.000 2.665 423 Y HA 0.343 4.894 4.550 0.001 0.000 0.320 423 Y C 0.780 176.587 175.900 -0.155 0.000 1.204 423 Y CA -0.278 57.702 58.100 -0.199 0.000 1.315 423 Y CB -1.391 37.059 38.460 -0.017 0.000 1.033 423 Y HN 0.160 nan 8.280 nan 0.000 0.509 424 A N -1.921 120.908 122.820 0.015 0.000 2.587 424 A HA 0.731 5.052 4.320 0.001 0.000 0.293 424 A C 0.088 177.674 177.584 0.003 0.000 1.087 424 A CA -0.260 51.781 52.037 0.006 0.000 0.692 424 A CB 0.966 19.984 19.000 0.030 0.000 1.291 424 A HN 0.054 nan 8.150 nan 0.000 0.407 425 S N -0.995 114.711 115.700 0.009 0.000 3.377 425 S HA 0.063 4.533 4.470 0.001 0.000 0.846 425 S C -0.030 174.608 174.600 0.064 0.000 1.142 425 S CA 0.455 58.675 58.200 0.033 0.000 1.051 425 S CB -1.059 62.164 63.200 0.038 0.000 0.704 425 S HN 2.181 nan 8.310 nan 0.000 0.286 426 S N 0.000 115.750 115.700 0.083 0.000 2.498 426 S HA 0.000 4.471 4.470 0.001 0.000 0.327 426 S CA 0.000 58.272 58.200 0.120 0.000 1.107 426 S CB 0.000 63.235 63.200 0.058 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517