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 2wqt_1_Q DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.896 176.870 0.044 0.000 1.165 0 L CA 0.000 54.864 54.840 0.040 0.000 0.813 0 L CB 0.000 42.078 42.059 0.032 0.000 0.961 1 M N 0.551 120.174 119.600 0.038 0.000 2.099 1 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 1 M C 1.988 178.320 176.300 0.054 0.000 1.067 1 M CA 2.386 57.710 55.300 0.040 0.000 1.124 1 M CB -1.203 31.415 32.600 0.031 0.000 1.353 1 M HN 0.406 nan 8.290 nan 0.000 0.410 2 T N -3.115 111.468 114.554 0.049 0.000 3.107 2 T HA 0.044 4.394 4.350 -0.000 0.000 0.249 2 T C 1.612 176.344 174.700 0.053 0.000 1.096 2 T CA 0.346 62.475 62.100 0.048 0.000 1.012 2 T CB 0.001 68.889 68.868 0.034 0.000 0.977 2 T HN 0.316 nan 8.240 nan 0.000 0.527 3 K N 0.981 121.421 120.400 0.066 0.000 2.103 3 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 3 K C 2.261 178.908 176.600 0.079 0.000 1.048 3 K CA 1.617 57.944 56.287 0.067 0.000 0.930 3 K CB -0.317 32.225 32.500 0.070 0.000 0.716 3 K HN 0.513 nan 8.250 nan 0.000 0.444 4 H N 0.075 119.154 119.070 0.015 0.000 2.353 4 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 4 H C 1.496 176.828 175.328 0.006 0.000 1.090 4 H CA 2.443 58.497 56.048 0.010 0.000 1.327 4 H CB -0.310 29.457 29.762 0.008 0.000 1.383 4 H HN 0.228 nan 8.280 nan 0.000 0.508 5 T N 0.945 115.453 114.554 -0.076 0.000 2.788 5 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 5 T C 1.960 176.590 174.700 -0.116 0.000 1.044 5 T CA 1.177 63.205 62.100 -0.120 0.000 1.139 5 T CB -0.265 68.590 68.868 -0.022 0.000 0.867 5 T HN 0.101 nan 8.240 nan 0.000 0.454 6 L N 1.393 122.579 121.223 -0.062 0.000 2.017 6 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 6 L C 2.639 179.469 176.870 -0.067 0.000 1.073 6 L CA 1.552 56.365 54.840 -0.044 0.000 0.745 6 L CB -1.036 41.022 42.059 -0.001 0.000 0.894 6 L HN 0.200 nan 8.230 nan 0.000 0.432 7 E N -0.461 119.691 120.200 -0.080 0.000 2.085 7 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 7 E C 2.136 178.656 176.600 -0.133 0.000 0.994 7 E CA 1.215 57.563 56.400 -0.087 0.000 0.801 7 E CB -0.176 29.485 29.700 -0.065 0.000 0.743 7 E HN 0.627 nan 8.360 nan 0.000 0.453 8 Q N 0.192 119.866 119.800 -0.210 0.000 2.050 8 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 8 Q C 2.545 178.469 176.000 -0.127 0.000 0.980 8 Q CA 1.018 56.706 55.803 -0.190 0.000 0.840 8 Q CB -0.136 28.455 28.738 -0.244 0.000 0.898 8 Q HN 0.272 nan 8.270 nan 0.000 0.424 9 L N 0.045 121.201 121.223 -0.113 0.000 2.056 9 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 9 L C 2.546 179.360 176.870 -0.094 0.000 1.078 9 L CA 0.860 55.644 54.840 -0.093 0.000 0.749 9 L CB -0.666 41.345 42.059 -0.080 0.000 0.901 9 L HN 0.213 nan 8.230 nan 0.000 0.433 10 A N 0.296 123.062 122.820 -0.091 0.000 1.908 10 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 10 A C 2.541 180.052 177.584 -0.121 0.000 1.181 10 A CA 1.967 53.947 52.037 -0.094 0.000 0.627 10 A CB -0.735 18.219 19.000 -0.076 0.000 0.818 10 A HN 0.414 nan 8.150 nan 0.000 0.445 11 A N -0.187 122.559 122.820 -0.123 0.000 1.933 11 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 11 A C 1.767 179.284 177.584 -0.112 0.000 1.175 11 A CA 1.825 53.783 52.037 -0.132 0.000 0.628 11 A CB -0.572 18.362 19.000 -0.110 0.000 0.814 11 A HN 0.471 nan 8.150 nan 0.000 0.444 12 D N -0.193 120.148 120.400 -0.098 0.000 2.123 12 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 12 D C 1.747 177.992 176.300 -0.092 0.000 0.992 12 D CA 0.938 54.886 54.000 -0.086 0.000 0.833 12 D CB -0.294 40.458 40.800 -0.080 0.000 0.954 12 D HN 0.249 nan 8.370 nan 0.000 0.455 13 L N 0.901 122.064 121.223 -0.101 0.000 2.093 13 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 13 L C 2.366 179.174 176.870 -0.103 0.000 1.085 13 L CA 1.331 56.109 54.840 -0.104 0.000 0.755 13 L CB -0.606 41.389 42.059 -0.106 0.000 0.904 13 L HN -0.025 nan 8.230 nan 0.000 0.435 14 R N -1.049 119.380 120.500 -0.118 0.000 2.075 14 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 14 R C 2.330 178.571 176.300 -0.098 0.000 1.126 14 R CA 1.328 57.352 56.100 -0.126 0.000 0.963 14 R CB -0.274 29.909 30.300 -0.195 0.000 0.858 14 R HN 0.270 nan 8.270 nan 0.000 0.435 15 R N 0.643 121.088 120.500 -0.091 0.000 2.092 15 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 15 R C 2.185 178.447 176.300 -0.064 0.000 1.119 15 R CA 1.368 57.426 56.100 -0.070 0.000 0.970 15 R CB -0.217 30.046 30.300 -0.063 0.000 0.864 15 R HN 0.198 nan 8.270 nan 0.000 0.440 16 A N 0.838 123.615 122.820 -0.072 0.000 1.892 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 16 A C 2.371 179.913 177.584 -0.069 0.000 1.188 16 A CA 1.997 53.991 52.037 -0.073 0.000 0.631 16 A CB -0.965 17.982 19.000 -0.088 0.000 0.822 16 A HN 0.553 nan 8.150 nan 0.000 0.447 17 A N -0.515 122.262 122.820 -0.071 0.000 1.873 17 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 17 A C 1.908 179.463 177.584 -0.048 0.000 1.186 17 A CA 1.656 53.656 52.037 -0.062 0.000 0.616 17 A CB -0.592 18.372 19.000 -0.060 0.000 0.823 17 A HN 0.630 nan 8.150 nan 0.000 0.442 18 E N -0.567 119.605 120.200 -0.047 0.000 2.118 18 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 18 E C 2.080 178.662 176.600 -0.029 0.000 0.992 18 E CA 1.502 57.881 56.400 -0.036 0.000 0.804 18 E CB -0.114 29.564 29.700 -0.036 0.000 0.741 18 E HN 0.725 nan 8.360 nan 0.000 0.458 19 Q N -1.134 118.646 119.800 -0.034 0.000 2.384 19 Q HA 0.093 4.433 4.340 -0.000 0.000 0.207 19 Q C 0.803 176.788 176.000 -0.026 0.000 0.904 19 Q CA 0.359 56.146 55.803 -0.027 0.000 0.933 19 Q CB 1.069 29.789 28.738 -0.029 0.000 1.077 19 Q HN 0.359 nan 8.270 nan 0.000 0.522 20 G N 2.113 110.891 108.800 -0.035 0.000 2.273 20 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.280 20 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.280 20 G C -0.440 174.438 174.900 -0.037 0.000 1.047 20 G CA 0.460 45.536 45.100 -0.039 0.000 0.869 20 G HN 0.322 nan 8.290 nan 0.000 0.502 21 E N -0.135 120.039 120.200 -0.043 0.000 2.216 21 E HA 0.602 4.952 4.350 -0.000 0.000 0.260 21 E C 0.444 177.010 176.600 -0.056 0.000 0.880 21 E CA -0.235 56.141 56.400 -0.041 0.000 0.765 21 E CB 1.493 31.174 29.700 -0.031 0.000 1.174 21 E HN 0.615 nan 8.360 nan 0.000 0.417 22 A N 3.799 126.582 122.820 -0.062 0.000 2.407 22 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 22 A C 0.243 177.783 177.584 -0.073 0.000 1.082 22 A CA -0.293 51.694 52.037 -0.084 0.000 0.785 22 A CB 0.010 18.952 19.000 -0.096 0.000 1.020 22 A HN 0.692 nan 8.150 nan 0.000 0.489 23 I N -0.962 119.557 120.570 -0.085 0.000 2.947 23 I HA 0.806 4.976 4.170 -0.000 0.000 0.314 23 I C 0.468 176.542 176.117 -0.071 0.000 1.028 23 I CA -1.130 60.127 61.300 -0.071 0.000 1.077 23 I CB 1.689 39.645 38.000 -0.073 0.000 1.274 23 I HN 0.650 nan 8.210 nan 0.000 0.485 24 A N 2.545 125.332 122.820 -0.057 0.000 2.386 24 A HA 0.535 4.855 4.320 -0.000 0.000 0.248 24 A C -2.316 175.233 177.584 -0.059 0.000 1.082 24 A CA -1.125 50.882 52.037 -0.049 0.000 0.789 24 A CB -0.949 18.029 19.000 -0.036 0.000 1.025 24 A HN 0.639 nan 8.150 nan 0.000 0.490 25 P HA 0.039 nan 4.420 nan 0.000 0.265 25 P C 0.301 177.570 177.300 -0.053 0.000 1.187 25 P CA -0.129 62.937 63.100 -0.058 0.000 0.766 25 P CB 0.281 31.957 31.700 -0.041 0.000 0.820 26 L N 2.831 124.016 121.223 -0.063 0.000 2.509 26 L HA 0.050 4.390 4.340 -0.000 0.000 0.222 26 L C 2.381 179.226 176.870 -0.041 0.000 1.123 26 L CA 1.046 55.852 54.840 -0.057 0.000 0.856 26 L CB -1.232 40.782 42.059 -0.075 0.000 0.985 26 L HN 0.421 nan 8.230 nan 0.000 0.456 27 R N 0.153 120.633 120.500 -0.034 0.000 2.103 27 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 27 R C 1.242 177.538 176.300 -0.007 0.000 1.142 27 R CA 2.186 58.277 56.100 -0.016 0.000 0.960 27 R CB -0.986 29.311 30.300 -0.005 0.000 0.858 27 R HN 0.319 nan 8.270 nan 0.000 0.439 28 D N 0.942 121.337 120.400 -0.009 0.000 2.224 28 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 28 D C 1.775 178.073 176.300 -0.005 0.000 0.965 28 D CA 0.747 54.745 54.000 -0.004 0.000 0.852 28 D CB -0.050 40.748 40.800 -0.004 0.000 0.947 28 D HN 0.172 nan 8.370 nan 0.000 0.494 29 L N 0.348 121.564 121.223 -0.012 0.000 2.240 29 L HA 0.069 4.409 4.340 -0.000 0.000 0.211 29 L C 2.073 178.938 176.870 -0.008 0.000 1.106 29 L CA 0.861 55.694 54.840 -0.012 0.000 0.793 29 L CB -0.273 41.773 42.059 -0.021 0.000 0.927 29 L HN 0.251 nan 8.230 nan 0.000 0.446 30 I N -4.553 116.012 120.570 -0.008 0.000 4.035 30 I HA 0.525 4.695 4.170 -0.000 0.000 0.321 30 I C 0.661 176.785 176.117 0.012 0.000 1.289 30 I CA 0.187 61.487 61.300 -0.000 0.000 1.236 30 I CB 0.097 38.091 38.000 -0.009 0.000 1.076 30 I HN 0.098 nan 8.210 nan 0.000 0.418 31 G N 2.497 111.305 108.800 0.013 0.000 3.209 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G C 0.014 174.933 174.900 0.031 0.000 1.065 31 G CA -0.109 45.004 45.100 0.021 0.000 0.812 31 G HN 0.344 nan 8.290 nan 0.000 0.573 32 I N 0.470 121.058 120.570 0.030 0.000 2.300 32 I HA -0.159 4.011 4.170 -0.000 0.000 0.252 32 I C 1.451 177.608 176.117 0.067 0.000 1.119 32 I CA 2.283 63.609 61.300 0.043 0.000 1.384 32 I CB 0.160 38.180 38.000 0.032 0.000 1.062 32 I HN 0.612 nan 8.210 nan 0.000 0.426 33 D N -0.525 119.909 120.400 0.056 0.000 2.980 33 D HA 0.071 4.711 4.640 -0.000 0.000 0.333 33 D C -0.198 176.150 176.300 0.079 0.000 1.356 33 D CA -0.287 53.753 54.000 0.066 0.000 0.847 33 D CB -0.819 39.993 40.800 0.020 0.000 1.122 33 D HN 0.089 nan 8.370 nan 0.000 0.475 34 N N 0.986 119.739 118.700 0.088 0.000 3.083 34 N HA 0.279 5.019 4.740 -0.000 0.000 0.260 34 N C 1.030 176.619 175.510 0.131 0.000 1.163 34 N CA -0.181 52.922 53.050 0.090 0.000 1.060 34 N CB 0.818 39.340 38.487 0.059 0.000 1.345 34 N HN 0.221 nan 8.380 nan 0.000 0.515 35 A N 1.880 124.821 122.820 0.201 0.000 1.902 35 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 35 A C 1.948 179.704 177.584 0.287 0.000 1.181 35 A CA 1.522 53.754 52.037 0.326 0.000 0.623 35 A CB -0.494 18.774 19.000 0.447 0.000 0.818 35 A HN 0.711 nan 8.150 nan 0.000 0.443 36 E N -0.137 120.195 120.200 0.221 0.000 2.097 36 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 36 E C 2.074 178.761 176.600 0.145 0.000 1.000 36 E CA 1.346 57.857 56.400 0.184 0.000 0.804 36 E CB -0.279 29.488 29.700 0.112 0.000 0.740 36 E HN 0.555 nan 8.360 nan 0.000 0.454 37 A N 0.989 123.867 122.820 0.095 0.000 1.898 37 A HA -0.021 4.298 4.320 -0.000 0.000 0.216 37 A C 2.410 180.007 177.584 0.021 0.000 1.181 37 A CA 1.640 53.709 52.037 0.054 0.000 0.620 37 A CB -0.787 18.234 19.000 0.034 0.000 0.819 37 A HN 0.425 nan 8.150 nan 0.000 0.442 38 A N -1.277 121.529 122.820 -0.023 0.000 1.908 38 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 38 A C 2.103 179.565 177.584 -0.204 0.000 1.181 38 A CA 1.633 53.575 52.037 -0.160 0.000 0.627 38 A CB -0.894 17.937 19.000 -0.283 0.000 0.818 38 A HN 0.624 nan 8.150 nan 0.000 0.445 39 Y N -0.313 119.950 120.300 -0.062 0.000 2.293 39 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 39 Y C 2.870 178.775 175.900 0.009 0.000 1.137 39 Y CA 0.822 58.880 58.100 -0.070 0.000 1.202 39 Y CB -0.178 38.255 38.460 -0.044 0.000 0.990 39 Y HN 0.367 nan 8.280 nan 0.000 0.537 40 A N 0.221 123.138 122.820 0.161 0.000 1.898 40 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 40 A C 2.143 179.804 177.584 0.128 0.000 1.181 40 A CA 1.594 53.716 52.037 0.143 0.000 0.620 40 A CB -0.946 18.111 19.000 0.095 0.000 0.819 40 A HN 0.483 nan 8.150 nan 0.000 0.442 41 I N -0.632 119.969 120.570 0.050 0.000 2.179 41 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 41 I C 2.814 178.944 176.117 0.020 0.000 1.088 41 I CA 1.838 63.144 61.300 0.010 0.000 1.357 41 I CB -0.389 37.583 38.000 -0.046 0.000 1.051 41 I HN 0.519 nan 8.210 nan 0.000 0.409 42 Q N 0.345 120.150 119.800 0.010 0.000 2.096 42 Q HA -0.323 4.017 4.340 -0.000 0.000 0.204 42 Q C 2.258 178.335 176.000 0.128 0.000 0.982 42 Q CA 2.170 57.992 55.803 0.032 0.000 0.850 42 Q CB -0.169 28.557 28.738 -0.020 0.000 0.901 42 Q HN 0.560 nan 8.270 nan 0.000 0.422 43 H N 0.290 119.414 119.070 0.090 0.000 2.321 43 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 43 H C 1.926 177.315 175.328 0.102 0.000 1.087 43 H CA 2.056 58.175 56.048 0.118 0.000 1.319 43 H CB -0.118 29.717 29.762 0.123 0.000 1.379 43 H HN 0.256 nan 8.280 nan 0.000 0.501 44 I N 0.734 121.359 120.570 0.092 0.000 2.151 44 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 44 I C 1.759 177.883 176.117 0.011 0.000 1.080 44 I CA 1.424 62.742 61.300 0.031 0.000 1.339 44 I CB -1.008 37.017 38.000 0.040 0.000 1.039 44 I HN 0.408 nan 8.210 nan 0.000 0.409 45 N N 0.611 119.322 118.700 0.019 0.000 2.270 45 N HA -0.075 4.665 4.740 -0.000 0.000 0.181 45 N C 2.008 177.578 175.510 0.100 0.000 1.016 45 N CA 0.759 53.825 53.050 0.027 0.000 0.870 45 N CB -0.326 38.158 38.487 -0.004 0.000 0.979 45 N HN 0.167 nan 8.380 nan 0.000 0.431 46 V N 0.998 120.982 119.914 0.117 0.000 2.307 46 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 46 V C 2.397 178.567 176.094 0.126 0.000 1.045 46 V CA 1.432 63.873 62.300 0.234 0.000 1.024 46 V CB -0.433 31.503 31.823 0.188 0.000 0.651 46 V HN 0.190 nan 8.190 nan 0.000 0.449 47 Q N -0.339 119.432 119.800 -0.048 0.000 2.084 47 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 47 Q C 2.112 178.122 176.000 0.017 0.000 0.978 47 Q CA 2.250 58.007 55.803 -0.076 0.000 0.844 47 Q CB -0.577 28.039 28.738 -0.203 0.000 0.898 47 Q HN 0.861 nan 8.270 nan 0.000 0.426 48 H N -0.332 118.711 119.070 -0.045 0.000 2.321 48 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 48 H C 1.165 176.462 175.328 -0.051 0.000 1.087 48 H CA 2.046 58.070 56.048 -0.040 0.000 1.319 48 H CB 0.111 29.849 29.762 -0.040 0.000 1.379 48 H HN 0.245 nan 8.280 nan 0.000 0.501 49 D N -0.392 120.053 120.400 0.076 0.000 2.144 49 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 49 D C 2.411 178.658 176.300 -0.089 0.000 0.978 49 D CA 1.071 55.025 54.000 -0.077 0.000 0.833 49 D CB -0.320 40.312 40.800 -0.280 0.000 0.961 49 D HN 0.267 nan 8.370 nan 0.000 0.470 50 V N 1.263 121.190 119.914 0.021 0.000 2.407 50 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 50 V C 2.423 178.506 176.094 -0.020 0.000 1.055 50 V CA 1.739 64.070 62.300 0.051 0.000 1.049 50 V CB -0.740 31.142 31.823 0.097 0.000 0.662 50 V HN 0.203 nan 8.190 nan 0.000 0.455 51 A N -0.653 122.127 122.820 -0.067 0.000 2.070 51 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 51 A C 1.974 179.486 177.584 -0.119 0.000 1.159 51 A CA 1.381 53.359 52.037 -0.098 0.000 0.656 51 A CB -0.345 18.570 19.000 -0.141 0.000 0.800 51 A HN 0.701 nan 8.150 nan 0.000 0.453 52 Q N -1.489 118.227 119.800 -0.140 0.000 2.246 52 Q HA 0.336 4.676 4.340 -0.000 0.000 0.202 52 Q C 0.938 176.891 176.000 -0.078 0.000 0.883 52 Q CA 0.265 55.996 55.803 -0.120 0.000 0.952 52 Q CB 0.291 28.945 28.738 -0.139 0.000 1.078 52 Q HN 0.794 nan 8.270 nan 0.000 0.493 53 G N 1.882 110.650 108.800 -0.055 0.000 2.157 53 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 53 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 53 G C 0.097 174.989 174.900 -0.013 0.000 0.979 53 G CA -0.246 44.839 45.100 -0.026 0.000 0.650 53 G HN 0.282 nan 8.290 nan 0.000 0.529 54 R N 0.463 120.940 120.500 -0.039 0.000 2.491 54 R HA 0.419 4.759 4.340 -0.000 0.000 0.283 54 R C 0.624 177.024 176.300 0.167 0.000 1.072 54 R CA -0.349 55.732 56.100 -0.032 0.000 1.048 54 R CB 0.303 30.415 30.300 -0.314 0.000 0.983 54 R HN 0.327 nan 8.270 nan 0.000 0.450 55 R N 3.725 124.368 120.500 0.238 0.000 2.229 55 R HA 0.201 4.541 4.340 -0.000 0.000 0.332 55 R C -0.942 175.533 176.300 0.292 0.000 0.989 55 R CA -0.566 55.670 56.100 0.227 0.000 0.842 55 R CB 1.103 31.476 30.300 0.121 0.000 1.119 55 R HN 0.344 nan 8.270 nan 0.000 0.456 56 V N 6.199 126.210 119.914 0.162 0.000 2.572 56 V HA -0.003 4.117 4.120 -0.000 0.000 0.291 56 V C 1.147 177.225 176.094 -0.026 0.000 1.039 56 V CA 0.183 62.439 62.300 -0.073 0.000 1.055 56 V CB 1.337 33.088 31.823 -0.119 0.000 0.969 56 V HN 0.813 nan 8.190 nan 0.000 0.482 57 V N 1.566 121.451 119.914 -0.047 0.000 3.604 57 V HA 0.819 4.939 4.120 -0.000 0.000 0.277 57 V C 0.648 176.723 176.094 -0.031 0.000 1.399 57 V CA 0.828 63.130 62.300 0.003 0.000 1.034 57 V CB -0.025 31.843 31.823 0.076 0.000 0.824 57 V HN 1.129 nan 8.190 nan 0.000 0.439 58 G N 0.364 109.113 108.800 -0.085 0.000 2.344 58 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 58 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 58 G C -1.750 173.086 174.900 -0.107 0.000 1.281 58 G CA -0.836 44.209 45.100 -0.091 0.000 0.877 58 G HN 0.269 nan 8.290 nan 0.000 0.494 59 R N -0.170 120.281 120.500 -0.082 0.000 2.867 59 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 59 R C -0.896 175.402 176.300 -0.004 0.000 1.014 59 R CA -0.935 55.153 56.100 -0.019 0.000 0.946 59 R CB 2.125 32.419 30.300 -0.010 0.000 1.208 59 R HN 0.694 nan 8.270 nan 0.000 0.477 60 K N 1.393 121.839 120.400 0.076 0.000 2.270 60 K HA 0.382 4.702 4.320 -0.000 0.000 0.255 60 K C -1.140 175.567 176.600 0.178 0.000 0.936 60 K CA -0.511 55.819 56.287 0.071 0.000 0.809 60 K CB 1.885 34.410 32.500 0.040 0.000 1.131 60 K HN 0.331 nan 8.250 nan 0.000 0.427 61 V N 2.749 122.755 119.914 0.153 0.000 2.427 61 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 61 V C 0.668 176.826 176.094 0.106 0.000 1.034 61 V CA -0.535 61.877 62.300 0.187 0.000 0.893 61 V CB 1.251 33.180 31.823 0.178 0.000 0.982 61 V HN 0.923 nan 8.190 nan 0.000 0.452 62 G N 2.707 111.561 108.800 0.090 0.000 2.685 62 G HA2 0.632 4.592 3.960 -0.000 0.000 0.298 62 G HA3 0.632 4.592 3.960 -0.000 0.000 0.298 62 G C -0.384 174.531 174.900 0.026 0.000 1.277 62 G CA -1.183 43.950 45.100 0.054 0.000 0.986 62 G HN 0.895 nan 8.290 nan 0.000 0.487 63 L N -0.484 120.763 121.223 0.040 0.000 3.713 63 L HA -0.239 4.101 4.340 -0.000 0.000 0.499 63 L C 1.622 178.508 176.870 0.025 0.000 1.281 63 L CA 0.502 55.371 54.840 0.048 0.000 0.796 63 L CB -2.163 39.948 42.059 0.086 0.000 1.535 63 L HN 0.800 nan 8.230 nan 0.000 0.851 64 T N -5.553 109.053 114.554 0.085 0.000 3.060 64 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 64 T C 0.775 175.531 174.700 0.093 0.000 1.079 64 T CA 0.100 62.235 62.100 0.057 0.000 1.013 64 T CB -0.007 68.897 68.868 0.061 0.000 0.975 64 T HN 0.549 nan 8.240 nan 0.000 0.518 65 H N 2.205 121.259 119.070 -0.027 0.000 2.604 65 H HA 0.193 4.749 4.556 -0.000 0.000 0.306 65 H C -1.833 173.483 175.328 -0.020 0.000 1.075 65 H CA -2.148 53.889 56.048 -0.018 0.000 1.357 65 H CB 1.798 31.553 29.762 -0.012 0.000 1.426 65 H HN 0.104 nan 8.280 nan 0.000 0.470 66 P HA -0.130 nan 4.420 nan 0.000 0.221 66 P C 1.413 178.735 177.300 0.036 0.000 1.145 66 P CA 1.156 64.269 63.100 0.022 0.000 0.795 66 P CB 0.363 32.060 31.700 -0.004 0.000 0.775 67 K N -0.327 120.110 120.400 0.062 0.000 1.973 67 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 67 K C 1.860 178.487 176.600 0.045 0.000 1.047 67 K CA 1.537 57.855 56.287 0.052 0.000 0.937 67 K CB -0.849 31.689 32.500 0.064 0.000 0.721 67 K HN -0.092 nan 8.250 nan 0.000 0.440 68 V N 1.770 121.719 119.914 0.058 0.000 2.469 68 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 68 V C 2.263 178.384 176.094 0.046 0.000 1.064 68 V CA 1.724 64.046 62.300 0.038 0.000 1.066 68 V CB -0.584 31.248 31.823 0.015 0.000 0.667 68 V HN 0.395 nan 8.190 nan 0.000 0.461 69 Q N -0.801 119.025 119.800 0.043 0.000 2.050 69 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 69 Q C 2.508 178.513 176.000 0.008 0.000 0.980 69 Q CA 1.496 57.313 55.803 0.023 0.000 0.840 69 Q CB -0.222 28.515 28.738 -0.002 0.000 0.898 69 Q HN 0.560 nan 8.270 nan 0.000 0.424 70 Q N 0.687 120.491 119.800 0.008 0.000 2.016 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 70 Q C 1.814 177.820 176.000 0.009 0.000 0.978 70 Q CA 1.328 57.132 55.803 0.002 0.000 0.833 70 Q CB -0.469 28.271 28.738 0.004 0.000 0.895 70 Q HN 0.453 nan 8.270 nan 0.000 0.427 71 Q N -0.119 119.692 119.800 0.018 0.000 2.576 71 Q HA -0.142 4.198 4.340 -0.000 0.000 0.218 71 Q C 0.234 176.254 176.000 0.033 0.000 0.983 71 Q CA 0.663 56.479 55.803 0.022 0.000 0.920 71 Q CB 0.224 28.975 28.738 0.022 0.000 0.973 71 Q HN 0.162 nan 8.270 nan 0.000 0.528 72 L N -1.610 119.635 121.223 0.037 0.000 3.217 72 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 72 L C 0.822 177.714 176.870 0.037 0.000 1.202 72 L CA 0.808 55.684 54.840 0.060 0.000 1.027 72 L CB 1.261 43.386 42.059 0.109 0.000 1.427 72 L HN 0.210 nan 8.230 nan 0.000 0.600 73 G N -0.037 108.763 108.800 0.000 0.000 2.141 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 73 G C 0.108 174.956 174.900 -0.087 0.000 0.982 73 G CA 0.205 45.287 45.100 -0.030 0.000 0.662 73 G HN 0.342 nan 8.290 nan 0.000 0.527 74 V N -2.932 116.917 119.914 -0.109 0.000 3.141 74 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 74 V C 0.299 176.326 176.094 -0.113 0.000 1.157 74 V CA -0.140 62.050 62.300 -0.183 0.000 1.041 74 V CB 2.098 33.672 31.823 -0.415 0.000 1.071 74 V HN 0.237 nan 8.190 nan 0.000 0.441 75 D N -1.421 118.911 120.400 -0.113 0.000 2.503 75 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 75 D C 0.283 176.540 176.300 -0.071 0.000 1.183 75 D CA -0.069 53.890 54.000 -0.068 0.000 0.827 75 D CB 0.352 41.129 40.800 -0.039 0.000 1.034 75 D HN 0.470 nan 8.370 nan 0.000 0.510 76 Q N 0.945 120.684 119.800 -0.103 0.000 2.257 76 Q HA 0.407 4.747 4.340 -0.000 0.000 0.262 76 Q C -2.372 173.533 176.000 -0.158 0.000 0.997 76 Q CA -1.706 54.046 55.803 -0.085 0.000 0.873 76 Q CB 2.623 31.389 28.738 0.047 0.000 1.312 76 Q HN 0.111 nan 8.270 nan 0.000 0.450 77 P HA 0.272 nan 4.420 nan 0.000 0.333 77 P C -0.830 176.368 177.300 -0.171 0.000 1.315 77 P CA -0.162 62.675 63.100 -0.439 0.000 0.746 77 P CB 0.790 31.997 31.700 -0.822 0.000 1.575 78 D N -2.254 118.086 120.400 -0.100 0.000 2.756 78 D HA 0.536 5.176 4.640 -0.000 0.000 0.226 78 D C -1.549 175.020 176.300 0.448 0.000 1.186 78 D CA -0.431 53.719 54.000 0.250 0.000 0.845 78 D CB 1.257 42.112 40.800 0.092 0.000 1.610 78 D HN 0.265 nan 8.370 nan 0.000 0.465 79 F N 0.289 120.518 119.950 0.465 0.000 2.576 79 F HA 0.914 5.441 4.527 -0.000 0.000 0.313 79 F C -0.336 175.606 175.800 0.238 0.000 1.078 79 F CA -0.670 57.540 58.000 0.350 0.000 0.921 79 F CB 1.860 41.084 39.000 0.373 0.000 1.232 79 F HN 0.317 nan 8.300 nan 0.000 0.459 80 G N 0.637 109.638 108.800 0.336 0.000 2.658 80 G HA2 0.584 4.544 3.960 -0.000 0.000 0.292 80 G HA3 0.584 4.544 3.960 -0.000 0.000 0.292 80 G C -1.778 173.272 174.900 0.251 0.000 1.320 80 G CA -1.104 44.109 45.100 0.188 0.000 0.933 80 G HN 0.742 nan 8.290 nan 0.000 0.476 81 T N 0.964 115.594 114.554 0.127 0.000 2.794 81 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 81 T C -0.043 174.544 174.700 -0.188 0.000 0.987 81 T CA -0.162 61.917 62.100 -0.035 0.000 0.993 81 T CB 1.065 69.873 68.868 -0.100 0.000 0.939 81 T HN 0.278 nan 8.240 nan 0.000 0.449 82 L N 3.330 124.403 121.223 -0.250 0.000 2.309 82 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 82 L C -0.830 175.859 176.870 -0.301 0.000 1.036 82 L CA -0.843 53.908 54.840 -0.149 0.000 0.806 82 L CB 0.889 42.888 42.059 -0.099 0.000 1.220 82 L HN 0.538 nan 8.230 nan 0.000 0.429 83 F N 0.071 120.119 119.950 0.164 0.000 2.507 83 F HA 0.473 5.000 4.527 -0.000 0.000 0.327 83 F C 1.160 177.031 175.800 0.119 0.000 1.068 83 F CA -0.494 57.574 58.000 0.113 0.000 0.965 83 F CB 1.752 40.796 39.000 0.073 0.000 1.192 83 F HN 0.541 nan 8.300 nan 0.000 0.476 84 A N 0.971 123.945 122.820 0.257 0.000 1.917 84 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 84 A C 1.679 179.281 177.584 0.030 0.000 1.182 84 A CA 2.365 54.478 52.037 0.127 0.000 0.633 84 A CB -1.228 17.822 19.000 0.083 0.000 0.819 84 A HN 0.907 nan 8.150 nan 0.000 0.448 85 D N -1.309 119.116 120.400 0.041 0.000 2.371 85 D HA -0.065 4.575 4.640 -0.000 0.000 0.221 85 D C 1.501 177.725 176.300 -0.126 0.000 0.986 85 D CA 0.854 54.812 54.000 -0.070 0.000 0.899 85 D CB -0.415 40.355 40.800 -0.050 0.000 0.902 85 D HN 0.483 nan 8.370 nan 0.000 0.530 86 M N -0.141 119.449 119.600 -0.017 0.000 2.562 86 M HA 0.067 4.547 4.480 -0.000 0.000 0.257 86 M C 0.335 176.385 176.300 -0.418 0.000 1.099 86 M CA -0.002 55.284 55.300 -0.023 0.000 1.099 86 M CB 0.378 33.137 32.600 0.264 0.000 1.427 86 M HN 0.186 nan 8.290 nan 0.000 0.489 87 C N 1.511 120.444 119.300 -0.612 0.000 2.303 87 C HA 0.338 4.798 4.460 -0.000 0.000 0.341 87 C C -0.497 174.128 174.990 -0.608 0.000 1.244 87 C CA -0.809 57.668 59.018 -0.902 0.000 1.765 87 C CB -0.980 26.419 27.740 -0.569 0.000 2.379 87 C HN 0.297 nan 8.230 nan 0.000 0.530 88 Y N 3.526 123.599 120.300 -0.380 0.000 2.387 88 Y HA 0.536 5.086 4.550 -0.000 0.000 0.330 88 Y C 1.104 176.910 175.900 -0.157 0.000 1.133 88 Y CA 0.358 58.332 58.100 -0.210 0.000 1.152 88 Y CB 1.393 39.744 38.460 -0.182 0.000 1.215 88 Y HN 0.857 nan 8.280 nan 0.000 0.466 89 G N 0.842 109.658 108.800 0.027 0.000 2.572 89 G HA2 0.101 4.061 3.960 -0.000 0.000 0.261 89 G HA3 0.101 4.061 3.960 -0.000 0.000 0.261 89 G C -0.845 174.066 174.900 0.018 0.000 1.197 89 G CA -0.553 44.549 45.100 0.003 0.000 0.870 89 G HN 0.615 nan 8.290 nan 0.000 0.548 90 D N -0.692 119.707 120.400 -0.000 0.000 2.533 90 D HA -0.100 4.540 4.640 -0.000 0.000 0.236 90 D C 1.095 177.389 176.300 -0.010 0.000 1.137 90 D CA 0.966 54.963 54.000 -0.006 0.000 0.867 90 D CB -0.059 40.731 40.800 -0.017 0.000 1.170 90 D HN 0.659 nan 8.370 nan 0.000 0.474 91 N N 1.208 119.899 118.700 -0.016 0.000 2.754 91 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 91 N C -0.582 174.913 175.510 -0.025 0.000 1.093 91 N CA 0.377 53.415 53.050 -0.021 0.000 0.699 91 N CB -0.421 38.057 38.487 -0.014 0.000 1.016 91 N HN 0.592 nan 8.380 nan 0.000 0.552 92 E N -0.073 120.107 120.200 -0.032 0.000 2.302 92 E HA 0.524 4.874 4.350 -0.000 0.000 0.255 92 E C -0.084 176.458 176.600 -0.096 0.000 1.099 92 E CA -0.655 55.732 56.400 -0.022 0.000 0.929 92 E CB 0.957 30.695 29.700 0.063 0.000 1.203 92 E HN 0.219 nan 8.360 nan 0.000 0.459 93 I N 2.271 122.792 120.570 -0.082 0.000 2.321 93 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 93 I C -0.494 175.474 176.117 -0.247 0.000 0.998 93 I CA -0.317 60.896 61.300 -0.144 0.000 1.227 93 I CB 0.987 38.954 38.000 -0.055 0.000 1.368 93 I HN 0.294 nan 8.210 nan 0.000 0.466 94 I N 8.364 128.645 120.570 -0.482 0.000 2.336 94 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 94 I C -2.255 173.745 176.117 -0.196 0.000 0.991 94 I CA -2.101 58.819 61.300 -0.633 0.000 1.227 94 I CB 1.218 38.557 38.000 -1.102 0.000 1.366 94 I HN 0.227 nan 8.210 nan 0.000 0.466 95 P HA -0.034 nan 4.420 nan 0.000 0.267 95 P C 0.370 177.799 177.300 0.215 0.000 1.209 95 P CA 0.010 63.173 63.100 0.106 0.000 0.763 95 P CB 0.327 32.085 31.700 0.096 0.000 0.816 96 F N 3.853 123.902 119.950 0.164 0.000 2.202 96 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 96 F C 1.943 177.818 175.800 0.125 0.000 1.082 96 F CA 2.224 60.346 58.000 0.205 0.000 1.313 96 F CB -0.426 38.657 39.000 0.138 0.000 1.024 96 F HN 0.265 nan 8.300 nan 0.000 0.495 97 S N -0.400 115.339 115.700 0.064 0.000 2.522 97 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 97 S C 1.967 176.538 174.600 -0.049 0.000 0.986 97 S CA 0.575 58.753 58.200 -0.036 0.000 0.929 97 S CB -0.513 62.720 63.200 0.056 0.000 0.769 97 S HN 0.438 nan 8.310 nan 0.000 0.529 98 R N 1.814 122.314 120.500 -0.000 0.000 2.091 98 R HA 0.019 4.359 4.340 -0.000 0.000 0.238 98 R C 0.018 176.316 176.300 -0.004 0.000 1.136 98 R CA 1.318 57.434 56.100 0.026 0.000 0.959 98 R CB -0.583 29.767 30.300 0.084 0.000 0.856 98 R HN 0.352 nan 8.270 nan 0.000 0.437 99 V N 1.800 121.687 119.914 -0.045 0.000 2.417 99 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 99 V C -0.711 175.306 176.094 -0.128 0.000 1.024 99 V CA -1.077 61.196 62.300 -0.044 0.000 0.861 99 V CB 1.479 33.315 31.823 0.021 0.000 0.985 99 V HN 0.144 nan 8.190 nan 0.000 0.436 100 L N 5.633 126.801 121.223 -0.091 0.000 2.361 100 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 100 L C 0.628 177.466 176.870 -0.054 0.000 1.113 100 L CA 0.647 55.426 54.840 -0.102 0.000 0.849 100 L CB 0.033 42.034 42.059 -0.097 0.000 1.155 100 L HN 0.861 nan 8.230 nan 0.000 0.452 101 Q N 3.900 123.683 119.800 -0.029 0.000 2.457 101 Q HA -0.151 4.189 4.340 -0.000 0.000 0.333 101 Q C -2.227 173.931 176.000 0.264 0.000 1.448 101 Q CA 0.126 56.017 55.803 0.147 0.000 0.891 101 Q CB -1.402 27.482 28.738 0.244 0.000 1.142 101 Q HN 0.519 nan 8.270 nan 0.000 0.375 102 P HA 0.339 nan 4.420 nan 0.000 0.279 102 P C -0.494 176.772 177.300 -0.057 0.000 1.239 102 P CA -0.085 63.016 63.100 0.002 0.000 0.789 102 P CB 0.990 32.580 31.700 -0.183 0.000 0.933 103 R N 1.697 122.156 120.500 -0.069 0.000 2.673 103 R HA 0.587 4.927 4.340 -0.000 0.000 0.281 103 R C -0.548 175.632 176.300 -0.200 0.000 0.991 103 R CA -0.707 55.261 56.100 -0.219 0.000 0.896 103 R CB 1.154 31.228 30.300 -0.376 0.000 1.201 103 R HN 0.397 nan 8.270 nan 0.000 0.457 104 I N -0.738 119.638 120.570 -0.323 0.000 2.562 104 I HA 0.559 4.729 4.170 -0.000 0.000 0.301 104 I C -0.275 175.717 176.117 -0.209 0.000 1.003 104 I CA -0.731 60.401 61.300 -0.281 0.000 1.127 104 I CB 1.648 39.355 38.000 -0.488 0.000 1.304 104 I HN 0.592 nan 8.210 nan 0.000 0.446 105 E N 3.207 123.343 120.200 -0.108 0.000 2.367 105 E HA 0.851 5.201 4.350 -0.000 0.000 0.273 105 E C -1.512 175.082 176.600 -0.010 0.000 0.903 105 E CA -1.427 54.937 56.400 -0.061 0.000 0.764 105 E CB 2.067 31.734 29.700 -0.056 0.000 1.252 105 E HN 0.789 nan 8.360 nan 0.000 0.446 106 A N 2.174 125.003 122.820 0.015 0.000 2.327 106 A HA 0.490 4.810 4.320 -0.000 0.000 0.283 106 A C -0.382 177.229 177.584 0.046 0.000 1.127 106 A CA -0.355 51.706 52.037 0.039 0.000 0.810 106 A CB 0.579 19.611 19.000 0.053 0.000 1.066 106 A HN 0.663 nan 8.150 nan 0.000 0.492 107 E N 0.972 121.200 120.200 0.047 0.000 2.429 107 E HA 0.447 4.797 4.350 -0.000 0.000 0.276 107 E C -1.460 175.164 176.600 0.041 0.000 0.953 107 E CA -0.666 55.761 56.400 0.045 0.000 0.787 107 E CB 2.102 31.827 29.700 0.041 0.000 1.307 107 E HN 0.584 nan 8.360 nan 0.000 0.458 108 I N 1.556 122.147 120.570 0.034 0.000 2.336 108 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 108 I C -0.246 175.888 176.117 0.028 0.000 0.991 108 I CA -0.333 60.986 61.300 0.032 0.000 1.227 108 I CB 1.363 39.377 38.000 0.023 0.000 1.366 108 I HN 0.462 nan 8.210 nan 0.000 0.466 109 A N 7.865 130.706 122.820 0.035 0.000 2.312 109 A HA 0.854 5.174 4.320 -0.000 0.000 0.326 109 A C -0.748 176.864 177.584 0.046 0.000 1.172 109 A CA -0.500 51.553 52.037 0.026 0.000 0.821 109 A CB 0.769 19.786 19.000 0.028 0.000 1.166 109 A HN 0.676 nan 8.150 nan 0.000 0.493 110 L N 2.122 123.365 121.223 0.034 0.000 2.346 110 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 110 L C -0.802 176.105 176.870 0.063 0.000 1.007 110 L CA -1.008 53.862 54.840 0.051 0.000 0.818 110 L CB 1.987 44.054 42.059 0.013 0.000 1.284 110 L HN 0.412 nan 8.230 nan 0.000 0.424 111 V N 3.321 123.303 119.914 0.113 0.000 2.555 111 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 111 V C -0.061 176.074 176.094 0.069 0.000 1.038 111 V CA -0.573 61.799 62.300 0.120 0.000 0.887 111 V CB 2.137 34.106 31.823 0.244 0.000 0.991 111 V HN 0.493 nan 8.190 nan 0.000 0.434 112 L N 3.741 124.984 121.223 0.034 0.000 2.322 112 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 112 L C 1.135 177.998 176.870 -0.012 0.000 1.036 112 L CA -0.669 54.168 54.840 -0.005 0.000 0.807 112 L CB 1.236 43.284 42.059 -0.019 0.000 1.226 112 L HN 0.639 nan 8.230 nan 0.000 0.433 113 N N 2.243 120.920 118.700 -0.038 0.000 2.331 113 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 113 N C 0.332 175.825 175.510 -0.029 0.000 1.019 113 N CA 0.643 53.667 53.050 -0.043 0.000 0.881 113 N CB 0.077 38.529 38.487 -0.059 0.000 0.972 113 N HN 0.610 nan 8.380 nan 0.000 0.435 114 R N 0.164 120.646 120.500 -0.029 0.000 2.752 114 R HA 0.292 4.632 4.340 -0.000 0.000 0.271 114 R C -1.809 174.473 176.300 -0.031 0.000 1.026 114 R CA -0.606 55.477 56.100 -0.028 0.000 0.901 114 R CB 0.699 30.981 30.300 -0.030 0.000 1.243 114 R HN -0.301 nan 8.270 nan 0.000 0.463 115 D N 1.204 121.585 120.400 -0.031 0.000 2.382 115 D HA 0.224 4.864 4.640 -0.000 0.000 0.240 115 D C -0.098 176.176 176.300 -0.044 0.000 1.146 115 D CA 0.196 54.174 54.000 -0.037 0.000 0.897 115 D CB 0.785 41.565 40.800 -0.033 0.000 1.197 115 D HN 0.324 nan 8.370 nan 0.000 0.432 116 L N 3.263 124.454 121.223 -0.054 0.000 2.495 116 L HA 0.203 4.543 4.340 -0.000 0.000 0.248 116 L C -1.536 175.293 176.870 -0.068 0.000 1.229 116 L CA -1.241 53.562 54.840 -0.061 0.000 0.942 116 L CB 1.780 43.796 42.059 -0.072 0.000 1.242 116 L HN 0.211 nan 8.230 nan 0.000 0.484 117 P HA -0.017 nan 4.420 nan 0.000 0.227 117 P C 0.640 177.903 177.300 -0.061 0.000 1.161 117 P CA 0.315 63.380 63.100 -0.058 0.000 0.788 117 P CB 0.470 32.144 31.700 -0.045 0.000 0.822 118 A N 0.991 123.777 122.820 -0.056 0.000 2.451 118 A HA 0.292 4.612 4.320 -0.000 0.000 0.266 118 A C 1.454 178.999 177.584 -0.065 0.000 1.119 118 A CA 0.229 52.234 52.037 -0.052 0.000 0.786 118 A CB -0.278 18.698 19.000 -0.039 0.000 1.061 118 A HN 0.259 nan 8.150 nan 0.000 0.503 119 T N -0.820 113.695 114.554 -0.066 0.000 3.118 119 T HA -0.033 4.317 4.350 -0.000 0.000 0.260 119 T C 0.358 175.018 174.700 -0.067 0.000 1.139 119 T CA 1.085 63.136 62.100 -0.081 0.000 1.085 119 T CB -0.221 68.601 68.868 -0.078 0.000 0.934 119 T HN 0.689 nan 8.240 nan 0.000 0.518 120 D N 0.291 120.663 120.400 -0.046 0.000 2.696 120 D HA 0.199 4.839 4.640 -0.000 0.000 0.269 120 D C 0.280 176.570 176.300 -0.017 0.000 1.319 120 D CA -0.844 53.139 54.000 -0.028 0.000 0.826 120 D CB -0.903 39.886 40.800 -0.019 0.000 1.086 120 D HN 0.508 nan 8.370 nan 0.000 0.481 121 I N 2.152 122.706 120.570 -0.027 0.000 2.775 121 I HA -0.011 4.159 4.170 -0.000 0.000 0.290 121 I C 0.390 176.513 176.117 0.010 0.000 1.203 121 I CA 0.505 61.794 61.300 -0.018 0.000 1.433 121 I CB 0.681 38.658 38.000 -0.038 0.000 1.354 121 I HN 0.149 nan 8.210 nan 0.000 0.579 122 T N 3.507 118.078 114.554 0.028 0.000 2.944 122 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 122 T C 0.784 175.544 174.700 0.100 0.000 1.010 122 T CA -0.514 61.631 62.100 0.075 0.000 1.025 122 T CB 1.196 70.112 68.868 0.080 0.000 1.079 122 T HN 0.599 nan 8.240 nan 0.000 0.516 123 F N 1.916 121.858 119.950 -0.013 0.000 2.087 123 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 123 F C 2.355 178.164 175.800 0.015 0.000 1.100 123 F CA 2.654 60.633 58.000 -0.035 0.000 1.226 123 F CB -0.229 38.743 39.000 -0.047 0.000 0.983 123 F HN 0.855 nan 8.300 nan 0.000 0.479 124 D N -0.619 119.945 120.400 0.272 0.000 2.178 124 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 124 D C 1.659 178.027 176.300 0.114 0.000 0.974 124 D CA 1.490 55.631 54.000 0.234 0.000 0.841 124 D CB -0.742 40.176 40.800 0.196 0.000 0.953 124 D HN 0.485 nan 8.370 nan 0.000 0.478 125 E N 0.249 120.482 120.200 0.054 0.000 2.106 125 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 125 E C 2.251 178.838 176.600 -0.021 0.000 0.984 125 E CA 0.233 56.642 56.400 0.016 0.000 0.806 125 E CB -0.052 29.651 29.700 0.006 0.000 0.750 125 E HN 0.177 nan 8.360 nan 0.000 0.458 126 L N -0.031 121.142 121.223 -0.083 0.000 2.083 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 126 L C 1.992 178.770 176.870 -0.154 0.000 1.083 126 L CA 1.378 56.125 54.840 -0.155 0.000 0.752 126 L CB -0.250 41.652 42.059 -0.262 0.000 0.899 126 L HN 0.097 nan 8.230 nan 0.000 0.433 127 Y N 0.286 120.462 120.300 -0.208 0.000 2.102 127 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 127 Y C 2.649 178.486 175.900 -0.105 0.000 1.178 127 Y CA 2.136 60.138 58.100 -0.165 0.000 1.146 127 Y CB -0.711 37.666 38.460 -0.138 0.000 0.968 127 Y HN 0.394 nan 8.280 nan 0.000 0.504 128 N N -0.291 118.469 118.700 0.099 0.000 2.520 128 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 128 N C 1.363 176.868 175.510 -0.007 0.000 1.068 128 N CA 0.763 53.831 53.050 0.030 0.000 0.911 128 N CB -0.017 38.477 38.487 0.012 0.000 0.961 128 N HN 0.355 nan 8.380 nan 0.000 0.446 129 A N 0.136 122.943 122.820 -0.021 0.000 2.267 129 A HA 0.253 4.573 4.320 -0.000 0.000 0.213 129 A C 0.805 178.361 177.584 -0.047 0.000 1.192 129 A CA -0.303 51.709 52.037 -0.041 0.000 0.851 129 A CB 0.191 19.161 19.000 -0.051 0.000 0.881 129 A HN 0.154 nan 8.150 nan 0.000 0.494 130 I N 0.472 121.018 120.570 -0.040 0.000 2.396 130 I HA 0.090 4.260 4.170 -0.000 0.000 0.289 130 I C 1.298 177.367 176.117 -0.080 0.000 1.056 130 I CA -0.023 61.253 61.300 -0.040 0.000 1.365 130 I CB 1.386 39.376 38.000 -0.017 0.000 1.407 130 I HN 0.460 nan 8.210 nan 0.000 0.509 131 E N 5.807 125.943 120.200 -0.106 0.000 2.079 131 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 131 E C -0.481 175.837 176.600 -0.469 0.000 0.961 131 E CA 0.526 56.749 56.400 -0.295 0.000 0.823 131 E CB 0.414 29.971 29.700 -0.238 0.000 0.789 131 E HN 0.571 nan 8.360 nan 0.000 0.459 132 W N 0.141 121.450 121.300 0.015 0.000 3.032 132 W HA 0.459 5.119 4.660 -0.000 0.000 0.335 132 W C -1.255 175.275 176.519 0.019 0.000 1.154 132 W CA -1.144 56.212 57.345 0.020 0.000 1.204 132 W CB 1.916 31.388 29.460 0.020 0.000 1.416 132 W HN -0.186 nan 8.180 nan 0.000 0.521 133 V N 5.809 125.913 119.914 0.318 0.000 2.448 133 V HA 0.811 4.930 4.120 -0.000 0.000 0.295 133 V C -0.919 175.274 176.094 0.165 0.000 1.025 133 V CA -0.735 61.678 62.300 0.189 0.000 0.859 133 V CB 0.909 32.808 31.823 0.127 0.000 0.988 133 V HN 0.536 nan 8.190 nan 0.000 0.431 134 L N 4.075 125.364 121.223 0.109 0.000 2.393 134 L HA 0.834 5.174 4.340 -0.000 0.000 0.260 134 L C -2.888 174.013 176.870 0.052 0.000 1.002 134 L CA -2.118 52.762 54.840 0.066 0.000 0.818 134 L CB 2.296 44.370 42.059 0.025 0.000 1.369 134 L HN 0.370 nan 8.230 nan 0.000 0.412 135 P HA 0.414 nan 4.420 nan 0.000 0.279 135 P C -1.075 176.252 177.300 0.045 0.000 1.239 135 P CA -0.007 63.114 63.100 0.036 0.000 0.789 135 P CB 1.858 33.569 31.700 0.018 0.000 0.933 136 A N 3.371 126.224 122.820 0.056 0.000 2.515 136 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 136 A C -1.144 176.487 177.584 0.078 0.000 1.094 136 A CA -0.836 51.251 52.037 0.084 0.000 0.718 136 A CB 1.164 20.226 19.000 0.102 0.000 1.307 136 A HN 0.461 nan 8.150 nan 0.000 0.408 137 L N 0.886 122.168 121.223 0.099 0.000 2.329 137 L HA 0.554 4.894 4.340 -0.000 0.000 0.279 137 L C 0.123 177.067 176.870 0.124 0.000 1.014 137 L CA -0.329 54.560 54.840 0.083 0.000 0.814 137 L CB 1.865 43.963 42.059 0.065 0.000 1.257 137 L HN 0.820 nan 8.230 nan 0.000 0.424 138 E N 2.194 122.449 120.200 0.093 0.000 2.145 138 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 138 E C -1.349 175.305 176.600 0.089 0.000 0.906 138 E CA -0.677 55.798 56.400 0.125 0.000 0.761 138 E CB 1.973 31.734 29.700 0.101 0.000 1.116 138 E HN 0.303 nan 8.360 nan 0.000 0.408 139 V N 6.096 126.090 119.914 0.133 0.000 2.322 139 V HA 0.090 4.210 4.120 -0.000 0.000 0.258 139 V C 0.484 176.659 176.094 0.136 0.000 1.074 139 V CA -0.562 61.810 62.300 0.121 0.000 0.909 139 V CB 0.208 32.150 31.823 0.198 0.000 1.090 139 V HN 0.461 nan 8.190 nan 0.000 0.486 140 V N 2.712 122.703 119.914 0.128 0.000 2.834 140 V HA 0.991 5.111 4.120 -0.000 0.000 0.301 140 V C 0.620 176.890 176.094 0.293 0.000 1.066 140 V CA 0.051 62.479 62.300 0.214 0.000 1.052 140 V CB 1.201 33.197 31.823 0.288 0.000 1.021 140 V HN 0.786 nan 8.190 nan 0.000 0.480 141 G N 0.986 109.928 108.800 0.238 0.000 2.672 141 G HA2 0.594 4.554 3.960 -0.000 0.000 0.292 141 G HA3 0.594 4.554 3.960 -0.000 0.000 0.292 141 G C -1.275 173.479 174.900 -0.243 0.000 1.375 141 G CA -0.485 44.695 45.100 0.133 0.000 0.890 141 G HN 1.035 nan 8.290 nan 0.000 0.476 142 S N -1.018 114.372 115.700 -0.515 0.000 2.561 142 S HA 0.492 4.962 4.470 -0.000 0.000 0.303 142 S C 0.582 174.912 174.600 -0.449 0.000 1.110 142 S CA -0.671 57.044 58.200 -0.809 0.000 1.034 142 S CB 1.478 63.667 63.200 -1.684 0.000 1.010 142 S HN 0.449 nan 8.310 nan 0.000 0.482 143 R N 2.737 123.036 120.500 -0.334 0.000 2.310 143 R HA 0.417 4.757 4.340 -0.000 0.000 0.202 143 R C -0.286 175.884 176.300 -0.216 0.000 0.933 143 R CA 0.345 56.312 56.100 -0.222 0.000 1.054 143 R CB -0.241 29.958 30.300 -0.169 0.000 0.985 143 R HN 0.567 nan 8.270 nan 0.000 0.489 144 I N 0.594 120.992 120.570 -0.287 0.000 2.377 144 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 144 I C 0.353 176.344 176.117 -0.210 0.000 0.987 144 I CA -0.997 60.168 61.300 -0.226 0.000 1.185 144 I CB 1.405 39.274 38.000 -0.218 0.000 1.341 144 I HN -0.073 nan 8.210 nan 0.000 0.455 145 R N 5.616 126.042 120.500 -0.123 0.000 2.489 145 R HA -0.148 4.192 4.340 -0.000 0.000 0.287 145 R C -0.133 176.146 176.300 -0.036 0.000 0.902 145 R CA 0.883 56.942 56.100 -0.069 0.000 1.136 145 R CB -0.136 30.138 30.300 -0.043 0.000 0.872 145 R HN 0.678 nan 8.270 nan 0.000 0.421 146 D N 3.478 123.886 120.400 0.013 0.000 2.811 146 D HA -0.243 4.397 4.640 -0.000 0.000 0.231 146 D C -0.318 176.105 176.300 0.205 0.000 1.157 146 D CA 1.412 55.472 54.000 0.101 0.000 0.716 146 D CB -0.894 39.947 40.800 0.069 0.000 1.077 146 D HN 0.837 nan 8.370 nan 0.000 0.428 147 W N -0.314 120.967 121.300 -0.031 0.000 4.973 147 W HA -0.280 4.380 4.660 -0.000 0.000 0.350 147 W C 0.893 177.393 176.519 -0.031 0.000 1.280 147 W CA 0.995 58.319 57.345 -0.035 0.000 0.854 147 W CB -2.155 27.284 29.460 -0.035 0.000 2.367 147 W HN 0.202 nan 8.180 nan 0.000 1.511 148 S N 1.100 116.854 115.700 0.090 0.000 3.517 148 S HA 0.424 4.894 4.470 -0.000 0.000 0.284 148 S C -0.227 174.384 174.600 0.019 0.000 1.260 148 S CA -0.301 57.934 58.200 0.058 0.000 0.975 148 S CB -0.376 62.840 63.200 0.027 0.000 1.540 148 S HN 0.159 nan 8.310 nan 0.000 0.506 149 I N 4.280 124.881 120.570 0.053 0.000 2.465 149 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 149 I C -0.258 175.881 176.117 0.037 0.000 1.014 149 I CA -0.223 61.087 61.300 0.016 0.000 1.093 149 I CB 1.905 39.916 38.000 0.020 0.000 1.267 149 I HN 0.491 nan 8.210 nan 0.000 0.431 150 Q N 4.181 123.991 119.800 0.016 0.000 2.333 150 Q HA 0.297 4.637 4.340 -0.000 0.000 0.266 150 Q C 0.678 176.714 176.000 0.060 0.000 1.053 150 Q CA -0.631 55.206 55.803 0.057 0.000 0.890 150 Q CB 1.001 29.775 28.738 0.060 0.000 1.337 150 Q HN 0.632 nan 8.270 nan 0.000 0.474 151 F N 1.111 121.043 119.950 -0.030 0.000 2.063 151 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 151 F C 1.913 177.659 175.800 -0.091 0.000 1.109 151 F CA 1.976 59.947 58.000 -0.048 0.000 1.212 151 F CB -0.316 38.667 39.000 -0.028 0.000 0.973 151 F HN 0.323 nan 8.300 nan 0.000 0.480 152 V N 0.682 120.596 119.914 -0.000 0.000 2.490 152 V HA -0.295 3.825 4.120 -0.000 0.000 0.250 152 V C 2.059 178.022 176.094 -0.218 0.000 1.061 152 V CA 2.360 64.585 62.300 -0.125 0.000 1.064 152 V CB -0.628 31.217 31.823 0.037 0.000 0.670 152 V HN 0.408 nan 8.190 nan 0.000 0.461 153 D N -0.414 119.890 120.400 -0.160 0.000 2.097 153 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 153 D C 2.193 178.351 176.300 -0.236 0.000 0.984 153 D CA 2.024 55.922 54.000 -0.170 0.000 0.826 153 D CB -0.378 40.350 40.800 -0.121 0.000 0.973 153 D HN 0.491 nan 8.370 nan 0.000 0.460 154 T N 1.183 115.580 114.554 -0.262 0.000 2.674 154 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 154 T C 2.397 176.878 174.700 -0.365 0.000 1.039 154 T CA 0.941 62.872 62.100 -0.281 0.000 1.150 154 T CB -0.714 68.012 68.868 -0.238 0.000 0.864 154 T HN -0.046 nan 8.240 nan 0.000 0.427 155 V N 2.239 121.816 119.914 -0.562 0.000 2.252 155 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 155 V C 3.071 178.866 176.094 -0.499 0.000 1.056 155 V CA 1.846 63.715 62.300 -0.719 0.000 1.022 155 V CB -1.448 29.666 31.823 -1.181 0.000 0.641 155 V HN 0.606 nan 8.190 nan 0.000 0.445 156 A N -0.262 122.325 122.820 -0.388 0.000 1.908 156 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 156 A C 1.834 179.304 177.584 -0.190 0.000 1.181 156 A CA 2.043 53.933 52.037 -0.245 0.000 0.627 156 A CB -0.611 18.274 19.000 -0.191 0.000 0.818 156 A HN 0.544 nan 8.150 nan 0.000 0.445 157 D N -0.502 119.774 120.400 -0.207 0.000 2.504 157 D HA 0.031 4.671 4.640 -0.000 0.000 0.243 157 D C 0.306 176.523 176.300 -0.139 0.000 1.203 157 D CA 0.035 53.932 54.000 -0.171 0.000 0.847 157 D CB -1.108 39.566 40.800 -0.209 0.000 0.973 157 D HN 0.320 nan 8.370 nan 0.000 0.490 158 N N 0.788 119.412 118.700 -0.128 0.000 2.738 158 N HA -0.307 4.433 4.740 -0.000 0.000 0.249 158 N C 0.101 175.565 175.510 -0.078 0.000 1.047 158 N CA 0.975 53.982 53.050 -0.072 0.000 0.707 158 N CB -1.506 36.996 38.487 0.025 0.000 0.937 158 N HN 0.303 nan 8.380 nan 0.000 0.545 159 A N -0.512 122.211 122.820 -0.163 0.000 2.748 159 A HA -0.181 4.139 4.320 -0.000 0.000 0.297 159 A C 1.179 178.729 177.584 -0.057 0.000 1.508 159 A CA 1.810 53.769 52.037 -0.131 0.000 0.799 159 A CB -2.096 16.864 19.000 -0.066 0.000 1.011 159 A HN 1.773 nan 8.150 nan 0.000 0.500 160 S N -3.517 112.125 115.700 -0.097 0.000 3.549 160 S HA -0.253 4.217 4.470 -0.000 0.000 0.366 160 S C 0.605 175.218 174.600 0.022 0.000 1.012 160 S CA 0.621 58.770 58.200 -0.085 0.000 1.141 160 S CB -2.674 60.476 63.200 -0.083 0.000 0.910 160 S HN 1.515 nan 8.310 nan 0.000 0.471 161 C N 0.706 120.027 119.300 0.035 0.000 2.652 161 C HA 0.565 5.025 4.460 -0.000 0.000 0.412 161 C C 1.885 176.936 174.990 0.102 0.000 1.294 161 C CA 0.410 59.486 59.018 0.095 0.000 2.127 161 C CB 0.550 28.363 27.740 0.122 0.000 2.691 161 C HN 0.838 nan 8.230 nan 0.000 0.615 162 G N 1.350 110.236 108.800 0.143 0.000 2.477 162 G HA2 0.564 4.524 3.960 -0.000 0.000 0.197 162 G HA3 0.564 4.524 3.960 -0.000 0.000 0.197 162 G C -0.056 174.961 174.900 0.195 0.000 1.860 162 G CA 0.759 45.943 45.100 0.141 0.000 0.714 162 G HN 1.047 nan 8.290 nan 0.000 0.782 163 V N -2.078 117.970 119.914 0.222 0.000 3.167 163 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 163 V C -1.112 175.172 176.094 0.317 0.000 1.207 163 V CA -1.305 61.155 62.300 0.267 0.000 1.059 163 V CB 1.354 33.354 31.823 0.295 0.000 1.079 163 V HN 1.132 nan 8.190 nan 0.000 0.446 164 Y N 0.359 120.770 120.300 0.185 0.000 2.581 164 Y HA 0.912 5.462 4.550 -0.000 0.000 0.345 164 Y C -0.905 175.087 175.900 0.154 0.000 1.036 164 Y CA -1.181 56.999 58.100 0.133 0.000 1.042 164 Y CB 1.728 40.245 38.460 0.096 0.000 1.289 164 Y HN 1.037 nan 8.280 nan 0.000 0.471 165 V N 3.172 123.207 119.914 0.203 0.000 2.709 165 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 165 V C -1.543 174.642 176.094 0.152 0.000 1.062 165 V CA -0.964 61.401 62.300 0.108 0.000 0.901 165 V CB 1.568 33.420 31.823 0.049 0.000 1.003 165 V HN 0.852 nan 8.190 nan 0.000 0.425 166 I N 5.825 126.459 120.570 0.107 0.000 2.404 166 I HA 0.788 4.958 4.170 -0.000 0.000 0.293 166 I C 0.885 177.021 176.117 0.033 0.000 0.992 166 I CA 0.300 61.657 61.300 0.095 0.000 1.149 166 I CB 1.921 39.988 38.000 0.113 0.000 1.315 166 I HN 0.891 nan 8.210 nan 0.000 0.446 167 G N 3.143 111.954 108.800 0.018 0.000 3.099 167 G HA2 0.867 4.827 3.960 -0.000 0.000 0.151 167 G HA3 0.867 4.827 3.960 -0.000 0.000 0.151 167 G C -0.480 174.402 174.900 -0.030 0.000 1.265 167 G CA -0.392 44.702 45.100 -0.011 0.000 0.981 167 G HN 0.832 nan 8.290 nan 0.000 0.601 168 G N -1.540 107.241 108.800 -0.032 0.000 2.559 168 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 168 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 168 G C -3.370 171.517 174.900 -0.020 0.000 1.424 168 G CA -0.734 44.342 45.100 -0.040 0.000 0.786 168 G HN 0.500 nan 8.290 nan 0.000 0.485 169 P HA 0.477 nan 4.420 nan 0.000 0.274 169 P C -0.082 177.200 177.300 -0.029 0.000 1.237 169 P CA -0.153 62.934 63.100 -0.023 0.000 0.793 169 P CB 0.979 32.684 31.700 0.009 0.000 0.977 170 A N 2.309 125.063 122.820 -0.110 0.000 2.450 170 A HA 0.285 4.605 4.320 -0.000 0.000 0.255 170 A C -0.036 177.631 177.584 0.138 0.000 1.096 170 A CA -0.021 51.934 52.037 -0.137 0.000 0.778 170 A CB -0.276 18.313 19.000 -0.685 0.000 1.031 170 A HN 0.427 nan 8.150 nan 0.000 0.494 171 Q N 1.672 121.665 119.800 0.321 0.000 2.377 171 Q HA 0.402 4.742 4.340 -0.000 0.000 0.271 171 Q C -0.641 175.601 176.000 0.405 0.000 1.077 171 Q CA -0.918 55.083 55.803 0.329 0.000 0.820 171 Q CB 1.887 30.738 28.738 0.188 0.000 1.347 171 Q HN 0.707 nan 8.270 nan 0.000 0.444 172 R N 1.826 122.462 120.500 0.227 0.000 2.490 172 R HA 0.226 4.566 4.340 -0.000 0.000 0.278 172 R C -1.497 174.841 176.300 0.063 0.000 1.069 172 R CA -1.734 54.385 56.100 0.032 0.000 1.080 172 R CB 0.116 30.380 30.300 -0.059 0.000 1.030 172 R HN 0.407 nan 8.270 nan 0.000 0.491 173 P HA -0.069 nan 4.420 nan 0.000 0.219 173 P C 0.079 177.433 177.300 0.090 0.000 1.150 173 P CA 0.758 63.924 63.100 0.110 0.000 0.814 173 P CB 0.137 31.925 31.700 0.147 0.000 0.787 174 A N 0.284 123.118 122.820 0.023 0.000 2.545 174 A HA 0.388 4.708 4.320 -0.000 0.000 0.253 174 A C 1.587 179.177 177.584 0.011 0.000 1.074 174 A CA 0.745 52.773 52.037 -0.014 0.000 0.760 174 A CB -1.359 17.621 19.000 -0.033 0.000 1.005 174 A HN 0.407 nan 8.150 nan 0.000 0.506 175 G N 1.602 110.404 108.800 0.004 0.000 2.253 175 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 175 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 175 G C 0.297 175.231 174.900 0.057 0.000 0.998 175 G CA 0.211 45.325 45.100 0.023 0.000 0.621 175 G HN 0.784 nan 8.290 nan 0.000 0.524 176 L N 1.495 122.769 121.223 0.085 0.000 2.455 176 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 176 L C 0.123 177.069 176.870 0.127 0.000 1.174 176 L CA -0.199 54.705 54.840 0.105 0.000 0.869 176 L CB 0.768 42.901 42.059 0.124 0.000 1.130 176 L HN 0.186 nan 8.230 nan 0.000 0.474 177 D N 3.989 124.449 120.400 0.101 0.000 2.393 177 D HA 0.170 4.810 4.640 -0.000 0.000 0.232 177 D C 0.651 177.000 176.300 0.082 0.000 1.192 177 D CA 0.019 54.081 54.000 0.104 0.000 0.882 177 D CB 0.879 41.724 40.800 0.075 0.000 1.038 177 D HN 0.353 nan 8.370 nan 0.000 0.499 178 L N 3.320 124.605 121.223 0.103 0.000 2.529 178 L HA 0.146 4.486 4.340 -0.000 0.000 0.223 178 L C 2.251 178.975 176.870 -0.244 0.000 1.113 178 L CA 0.157 54.979 54.840 -0.029 0.000 0.861 178 L CB 0.114 42.191 42.059 0.030 0.000 1.012 178 L HN 0.329 nan 8.230 nan 0.000 0.461 179 K N 0.755 121.076 120.400 -0.133 0.000 2.099 179 K HA -0.002 4.317 4.320 -0.000 0.000 0.203 179 K C 0.657 177.221 176.600 -0.060 0.000 1.047 179 K CA 0.944 57.140 56.287 -0.152 0.000 0.963 179 K CB 0.257 32.816 32.500 0.099 0.000 0.759 179 K HN 0.194 nan 8.250 nan 0.000 0.451 180 N N 0.661 119.358 118.700 -0.005 0.000 2.451 180 N HA 0.084 4.824 4.740 -0.000 0.000 0.264 180 N C -1.090 174.425 175.510 0.009 0.000 1.167 180 N CA -0.416 52.637 53.050 0.006 0.000 0.898 180 N CB 0.413 38.914 38.487 0.024 0.000 1.176 180 N HN 0.251 nan 8.380 nan 0.000 0.507 181 C N 0.124 119.422 119.300 -0.003 0.000 2.289 181 C HA 0.760 5.220 4.460 -0.000 0.000 0.340 181 C C 1.172 176.173 174.990 0.018 0.000 1.152 181 C CA -1.847 57.179 59.018 0.013 0.000 1.650 181 C CB -1.401 26.346 27.740 0.013 0.000 2.203 181 C HN 0.357 nan 8.230 nan 0.000 0.511 182 A N 6.434 129.270 122.820 0.027 0.000 2.462 182 A HA 0.550 4.870 4.320 -0.000 0.000 0.243 182 A C 0.098 177.711 177.584 0.048 0.000 1.076 182 A CA 0.060 52.116 52.037 0.032 0.000 0.773 182 A CB 0.257 19.275 19.000 0.029 0.000 1.010 182 A HN 1.013 nan 8.150 nan 0.000 0.493 183 M N 2.583 122.214 119.600 0.052 0.000 2.321 183 M HA 0.402 4.882 4.480 -0.000 0.000 0.315 183 M C -1.426 174.919 176.300 0.075 0.000 1.052 183 M CA -0.330 55.013 55.300 0.071 0.000 0.936 183 M CB 1.577 34.217 32.600 0.066 0.000 1.639 183 M HN 0.649 nan 8.290 nan 0.000 0.433 184 K N 5.802 126.263 120.400 0.101 0.000 2.426 184 K HA 0.491 4.811 4.320 -0.000 0.000 0.254 184 K C -1.164 175.524 176.600 0.146 0.000 0.936 184 K CA -0.542 55.803 56.287 0.097 0.000 0.801 184 K CB 2.905 35.440 32.500 0.059 0.000 1.139 184 K HN 0.867 nan 8.250 nan 0.000 0.424 185 M N 2.130 121.809 119.600 0.131 0.000 2.294 185 M HA 0.257 4.737 4.480 -0.000 0.000 0.335 185 M C -0.523 175.875 176.300 0.163 0.000 1.079 185 M CA -0.197 55.205 55.300 0.169 0.000 0.982 185 M CB 1.697 34.396 32.600 0.166 0.000 1.651 185 M HN 0.711 nan 8.290 nan 0.000 0.437 186 T N 1.744 116.400 114.554 0.169 0.000 2.925 186 T HA 0.578 4.928 4.350 -0.000 0.000 0.285 186 T C -0.688 174.026 174.700 0.023 0.000 1.021 186 T CA -0.985 61.170 62.100 0.091 0.000 1.042 186 T CB 1.622 70.522 68.868 0.053 0.000 1.037 186 T HN 0.865 nan 8.240 nan 0.000 0.481 187 R N 1.819 122.240 120.500 -0.132 0.000 2.393 187 R HA 0.314 4.654 4.340 -0.000 0.000 0.315 187 R C -0.292 175.832 176.300 -0.294 0.000 0.952 187 R CA -0.473 55.337 56.100 -0.484 0.000 0.842 187 R CB 0.309 30.288 30.300 -0.535 0.000 1.163 187 R HN 0.828 nan 8.270 nan 0.000 0.450 188 N N 4.462 122.986 118.700 -0.293 0.000 2.707 188 N HA -0.278 4.462 4.740 -0.000 0.000 0.253 188 N C -0.846 174.607 175.510 -0.095 0.000 0.998 188 N CA 1.399 54.353 53.050 -0.160 0.000 0.751 188 N CB -0.859 37.538 38.487 -0.149 0.000 0.920 188 N HN 0.927 nan 8.380 nan 0.000 0.539 189 N N -1.983 116.675 118.700 -0.070 0.000 2.850 189 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 189 N C -1.117 174.375 175.510 -0.030 0.000 1.060 189 N CA 1.088 54.118 53.050 -0.032 0.000 0.825 189 N CB -0.421 38.051 38.487 -0.024 0.000 1.132 189 N HN 0.480 nan 8.380 nan 0.000 0.564 190 E N 1.114 121.289 120.200 -0.042 0.000 2.191 190 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 190 E C 0.079 176.674 176.600 -0.009 0.000 0.881 190 E CA -0.374 56.009 56.400 -0.029 0.000 0.757 190 E CB 1.334 31.010 29.700 -0.040 0.000 1.147 190 E HN 0.108 nan 8.360 nan 0.000 0.414 191 E N 2.236 122.439 120.200 0.006 0.000 2.558 191 E HA 0.011 4.361 4.350 -0.000 0.000 0.255 191 E C 0.601 177.220 176.600 0.032 0.000 0.968 191 E CA 0.257 56.672 56.400 0.026 0.000 0.939 191 E CB 0.637 30.348 29.700 0.018 0.000 0.921 191 E HN 0.374 nan 8.360 nan 0.000 0.477 192 V N 0.565 120.515 119.914 0.060 0.000 3.485 192 V HA 0.331 4.451 4.120 -0.000 0.000 0.280 192 V C 0.318 176.450 176.094 0.062 0.000 1.495 192 V CA -0.018 62.322 62.300 0.066 0.000 1.018 192 V CB 0.985 32.875 31.823 0.111 0.000 0.818 192 V HN 0.359 nan 8.190 nan 0.000 0.436 193 S N 0.133 115.873 115.700 0.067 0.000 2.543 193 S HA 0.756 5.226 4.470 -0.000 0.000 0.274 193 S C -0.823 173.812 174.600 0.057 0.000 1.149 193 S CA 0.415 58.647 58.200 0.053 0.000 0.866 193 S CB 1.945 65.176 63.200 0.052 0.000 1.111 193 S HN 1.512 nan 8.310 nan 0.000 0.457 194 S N 1.719 117.449 115.700 0.049 0.000 2.615 194 S HA 1.009 5.479 4.470 -0.000 0.000 0.269 194 S C -0.035 174.598 174.600 0.055 0.000 1.161 194 S CA -0.137 58.094 58.200 0.052 0.000 0.817 194 S CB 0.966 64.191 63.200 0.042 0.000 1.131 194 S HN 1.914 nan 8.310 nan 0.000 0.467 195 G N 0.293 109.125 108.800 0.053 0.000 2.356 195 G HA2 0.664 4.624 3.960 -0.000 0.000 0.281 195 G HA3 0.664 4.624 3.960 -0.000 0.000 0.281 195 G C -2.007 172.914 174.900 0.035 0.000 1.246 195 G CA -0.410 44.721 45.100 0.052 0.000 0.889 195 G HN 1.260 nan 8.290 nan 0.000 0.486 196 R N -1.635 118.877 120.500 0.019 0.000 2.712 196 R HA 0.579 4.919 4.340 -0.000 0.000 0.272 196 R C 1.029 177.314 176.300 -0.025 0.000 1.032 196 R CA -0.238 55.862 56.100 0.001 0.000 0.874 196 R CB 0.979 31.276 30.300 -0.004 0.000 1.256 196 R HN 1.329 nan 8.270 nan 0.000 0.468 197 G N 0.508 109.282 108.800 -0.043 0.000 2.507 197 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.221 197 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.221 197 G C 1.235 176.078 174.900 -0.096 0.000 1.119 197 G CA 1.327 46.374 45.100 -0.088 0.000 0.751 197 G HN 0.725 nan 8.290 nan 0.000 0.574 198 S N 0.486 116.143 115.700 -0.072 0.000 2.481 198 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 198 S C 1.782 176.324 174.600 -0.097 0.000 0.996 198 S CA 1.201 59.368 58.200 -0.056 0.000 0.942 198 S CB -0.159 63.023 63.200 -0.029 0.000 0.768 198 S HN 0.608 nan 8.310 nan 0.000 0.520 199 E N 0.083 120.192 120.200 -0.151 0.000 2.347 199 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 199 E C 0.368 176.703 176.600 -0.443 0.000 1.008 199 E CA 0.367 56.563 56.400 -0.339 0.000 0.852 199 E CB -0.146 29.316 29.700 -0.398 0.000 0.783 199 E HN 0.528 nan 8.360 nan 0.000 0.505 200 C N 2.208 121.386 119.300 -0.203 0.000 2.225 200 C HA 0.244 4.704 4.460 -0.000 0.000 0.437 200 C C 1.150 176.116 174.990 -0.041 0.000 1.039 200 C CA -0.321 58.637 59.018 -0.100 0.000 1.406 200 C CB -2.225 25.500 27.740 -0.024 0.000 1.548 200 C HN 0.497 nan 8.230 nan 0.000 0.515 201 L N 3.714 124.899 121.223 -0.064 0.000 3.737 201 L HA -0.288 4.052 4.340 -0.000 0.000 0.418 201 L C 1.507 178.387 176.870 0.016 0.000 1.216 201 L CA 0.993 55.818 54.840 -0.025 0.000 0.915 201 L CB -1.555 40.501 42.059 -0.005 0.000 1.834 201 L HN 1.080 nan 8.230 nan 0.000 0.943 202 G N -1.266 107.530 108.800 -0.005 0.000 2.347 202 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.247 202 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.247 202 G C 0.115 175.086 174.900 0.119 0.000 1.037 202 G CA 0.595 45.715 45.100 0.034 0.000 0.622 202 G HN 0.778 nan 8.290 nan 0.000 0.521 203 H N -0.396 118.692 119.070 0.030 0.000 3.153 203 H HA 0.289 4.845 4.556 -0.000 0.000 0.323 203 H C -2.521 172.860 175.328 0.088 0.000 1.096 203 H CA -0.214 55.882 56.048 0.081 0.000 1.385 203 H CB 1.514 31.365 29.762 0.149 0.000 2.027 203 H HN -0.035 nan 8.280 nan 0.000 0.499 204 P HA -0.090 nan 4.420 nan 0.000 0.217 204 P C 1.721 179.129 177.300 0.178 0.000 1.148 204 P CA 1.081 64.237 63.100 0.093 0.000 0.828 204 P CB 0.326 32.019 31.700 -0.010 0.000 0.783 205 L N -1.513 119.923 121.223 0.355 0.000 2.376 205 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 205 L C 1.907 178.840 176.870 0.106 0.000 1.133 205 L CA 0.883 55.735 54.840 0.021 0.000 0.816 205 L CB -0.813 40.928 42.059 -0.531 0.000 0.933 205 L HN 0.034 nan 8.230 nan 0.000 0.449 206 N N 0.897 119.777 118.700 0.301 0.000 2.142 206 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 206 N C 1.977 177.614 175.510 0.213 0.000 1.023 206 N CA 1.524 54.731 53.050 0.261 0.000 0.852 206 N CB -0.182 38.437 38.487 0.220 0.000 0.998 206 N HN 0.290 nan 8.380 nan 0.000 0.424 207 A N 1.014 123.936 122.820 0.171 0.000 1.902 207 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 207 A C 2.365 180.083 177.584 0.223 0.000 1.181 207 A CA 1.937 54.078 52.037 0.175 0.000 0.623 207 A CB -0.822 18.242 19.000 0.107 0.000 0.818 207 A HN 0.315 nan 8.150 nan 0.000 0.443 208 A N -0.626 122.268 122.820 0.123 0.000 1.902 208 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 208 A C 2.239 179.858 177.584 0.058 0.000 1.181 208 A CA 1.766 53.840 52.037 0.062 0.000 0.623 208 A CB -0.897 18.087 19.000 -0.027 0.000 0.818 208 A HN 0.371 nan 8.150 nan 0.000 0.443 209 V N -1.996 117.962 119.914 0.073 0.000 2.295 209 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 209 V C 2.186 178.342 176.094 0.104 0.000 1.049 209 V CA 1.923 64.262 62.300 0.064 0.000 1.024 209 V CB -0.997 30.889 31.823 0.104 0.000 0.648 209 V HN 0.873 nan 8.190 nan 0.000 0.447 210 W N 0.480 121.791 121.300 0.018 0.000 2.318 210 W HA -0.272 4.388 4.660 -0.000 0.000 0.313 210 W C 2.200 178.720 176.519 0.001 0.000 1.221 210 W CA 2.150 59.510 57.345 0.025 0.000 1.266 210 W CB -0.345 29.148 29.460 0.055 0.000 1.150 210 W HN 0.234 nan 8.180 nan 0.000 0.496 211 L N 1.599 122.926 121.223 0.174 0.000 2.017 211 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 211 L C 2.547 179.254 176.870 -0.272 0.000 1.073 211 L CA 2.862 57.645 54.840 -0.095 0.000 0.745 211 L CB -1.516 40.616 42.059 0.122 0.000 0.894 211 L HN 0.072 nan 8.230 nan 0.000 0.432 212 A N -0.321 122.405 122.820 -0.156 0.000 1.917 212 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 212 A C 2.427 179.883 177.584 -0.213 0.000 1.182 212 A CA 2.102 54.041 52.037 -0.165 0.000 0.633 212 A CB -0.597 18.340 19.000 -0.105 0.000 0.819 212 A HN 0.537 nan 8.150 nan 0.000 0.448 213 R N -0.781 119.576 120.500 -0.237 0.000 2.062 213 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 213 R C 2.310 178.407 176.300 -0.338 0.000 1.136 213 R CA 1.292 57.243 56.100 -0.249 0.000 0.948 213 R CB -0.299 29.867 30.300 -0.224 0.000 0.845 213 R HN 0.309 nan 8.270 nan 0.000 0.430 214 K N 0.405 120.482 120.400 -0.539 0.000 2.015 214 K HA -0.165 4.155 4.320 -0.000 0.000 0.216 214 K C 2.064 178.404 176.600 -0.433 0.000 1.052 214 K CA 1.561 57.506 56.287 -0.570 0.000 0.937 214 K CB -0.189 31.779 32.500 -0.887 0.000 0.719 214 K HN 0.135 nan 8.250 nan 0.000 0.446 215 M N 0.012 119.338 119.600 -0.457 0.000 2.108 215 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 215 M C 2.341 178.492 176.300 -0.247 0.000 1.066 215 M CA 1.541 56.612 55.300 -0.381 0.000 1.107 215 M CB -1.308 31.076 32.600 -0.360 0.000 1.356 215 M HN 0.125 nan 8.290 nan 0.000 0.406 216 A N 0.253 122.944 122.820 -0.215 0.000 1.902 216 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 216 A C 2.409 179.910 177.584 -0.139 0.000 1.181 216 A CA 2.335 54.280 52.037 -0.153 0.000 0.623 216 A CB -0.873 18.047 19.000 -0.133 0.000 0.818 216 A HN 0.610 nan 8.150 nan 0.000 0.443 217 S N -1.172 114.430 115.700 -0.162 0.000 2.461 217 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 217 S C 1.380 175.905 174.600 -0.125 0.000 1.005 217 S CA 0.933 59.053 58.200 -0.133 0.000 0.942 217 S CB -0.259 62.858 63.200 -0.138 0.000 0.776 217 S HN 0.176 nan 8.310 nan 0.000 0.514 218 L N 1.766 122.897 121.223 -0.153 0.000 2.599 218 L HA 0.379 4.719 4.340 -0.000 0.000 0.230 218 L C 1.881 178.688 176.870 -0.104 0.000 1.141 218 L CA 0.765 55.526 54.840 -0.132 0.000 0.877 218 L CB -1.117 40.848 42.059 -0.157 0.000 1.009 218 L HN 0.617 nan 8.230 nan 0.000 0.447 219 G N -0.065 108.677 108.800 -0.097 0.000 2.153 219 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 219 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 219 G C 0.364 175.225 174.900 -0.066 0.000 0.994 219 G CA 0.329 45.387 45.100 -0.071 0.000 0.698 219 G HN 0.507 nan 8.290 nan 0.000 0.521 220 E N 0.592 120.738 120.200 -0.090 0.000 3.406 220 E HA 0.289 4.639 4.350 -0.000 0.000 0.210 220 E C -2.735 173.798 176.600 -0.112 0.000 1.167 220 E CA -1.968 54.384 56.400 -0.081 0.000 1.132 220 E CB 1.306 30.966 29.700 -0.067 0.000 1.309 220 E HN 0.289 nan 8.360 nan 0.000 0.424 221 P HA -0.049 nan 4.420 nan 0.000 0.267 221 P C 0.047 177.287 177.300 -0.101 0.000 1.200 221 P CA 0.007 63.043 63.100 -0.107 0.000 0.772 221 P CB 0.681 32.333 31.700 -0.080 0.000 0.855 222 L N 2.986 124.141 121.223 -0.113 0.000 2.499 222 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 222 L C 1.408 178.238 176.870 -0.066 0.000 1.195 222 L CA 0.372 55.154 54.840 -0.095 0.000 0.882 222 L CB -0.131 41.868 42.059 -0.100 0.000 1.133 222 L HN 0.303 nan 8.230 nan 0.000 0.483 223 R N 1.170 121.638 120.500 -0.052 0.000 2.536 223 R HA 0.255 4.595 4.340 -0.000 0.000 0.279 223 R C 0.054 176.339 176.300 -0.026 0.000 1.001 223 R CA -0.724 55.356 56.100 -0.035 0.000 1.027 223 R CB 1.394 31.679 30.300 -0.025 0.000 1.096 223 R HN 0.586 nan 8.270 nan 0.000 0.502 224 T N -0.375 114.167 114.554 -0.019 0.000 2.933 224 T HA 0.125 4.475 4.350 -0.000 0.000 0.306 224 T C 1.274 175.976 174.700 0.004 0.000 1.045 224 T CA 1.428 63.522 62.100 -0.010 0.000 1.143 224 T CB 0.191 69.054 68.868 -0.009 0.000 1.003 224 T HN 0.799 nan 8.240 nan 0.000 0.540 225 G N 3.836 112.646 108.800 0.017 0.000 2.241 225 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 225 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 225 G C -0.026 174.895 174.900 0.034 0.000 0.998 225 G CA 0.130 45.252 45.100 0.038 0.000 0.621 225 G HN 0.838 nan 8.290 nan 0.000 0.519 226 D N 0.277 120.683 120.400 0.010 0.000 2.449 226 D HA 0.398 5.038 4.640 -0.000 0.000 0.236 226 D C 0.581 176.883 176.300 0.004 0.000 1.149 226 D CA 0.200 54.198 54.000 -0.004 0.000 0.878 226 D CB 1.130 41.911 40.800 -0.031 0.000 1.198 226 D HN 0.455 nan 8.370 nan 0.000 0.446 227 I N 1.915 122.479 120.570 -0.009 0.000 2.412 227 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 227 I C -0.751 175.329 176.117 -0.061 0.000 0.987 227 I CA -0.616 60.672 61.300 -0.021 0.000 1.180 227 I CB 0.724 38.713 38.000 -0.018 0.000 1.340 227 I HN 0.201 nan 8.210 nan 0.000 0.455 228 I N 7.952 128.494 120.570 -0.048 0.000 2.418 228 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 228 I C -0.819 175.269 176.117 -0.049 0.000 1.008 228 I CA -0.602 60.671 61.300 -0.046 0.000 1.104 228 I CB 1.656 39.645 38.000 -0.019 0.000 1.264 228 I HN 0.386 nan 8.210 nan 0.000 0.438 229 L N 5.968 127.149 121.223 -0.069 0.000 2.260 229 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 229 L C 1.334 178.212 176.870 0.012 0.000 1.057 229 L CA -0.247 54.563 54.840 -0.048 0.000 0.811 229 L CB 1.212 43.215 42.059 -0.094 0.000 1.184 229 L HN 0.701 nan 8.230 nan 0.000 0.429 230 T N -1.186 113.383 114.554 0.026 0.000 3.129 230 T HA 0.369 4.719 4.350 -0.000 0.000 0.251 230 T C 0.772 175.507 174.700 0.058 0.000 1.117 230 T CA 0.190 62.320 62.100 0.049 0.000 1.034 230 T CB 0.142 69.035 68.868 0.041 0.000 0.968 230 T HN 0.879 nan 8.240 nan 0.000 0.526 231 G N 0.506 109.339 108.800 0.056 0.000 2.515 231 G HA2 0.399 4.359 3.960 -0.000 0.000 0.686 231 G HA3 0.399 4.359 3.960 -0.000 0.000 0.686 231 G C -0.371 174.580 174.900 0.086 0.000 1.274 231 G CA -0.675 44.467 45.100 0.071 0.000 0.874 231 G HN 0.874 nan 8.290 nan 0.000 0.631 232 A N -0.034 122.851 122.820 0.107 0.000 2.520 232 A HA 0.586 4.906 4.320 -0.000 0.000 0.245 232 A C 1.549 179.278 177.584 0.242 0.000 1.072 232 A CA 0.563 52.668 52.037 0.113 0.000 0.761 232 A CB 0.205 19.204 19.000 -0.002 0.000 1.004 232 A HN 1.302 nan 8.150 nan 0.000 0.499 233 L N 2.222 123.535 121.223 0.149 0.000 2.375 233 L HA 0.245 4.585 4.340 -0.000 0.000 0.215 233 L C 1.335 178.308 176.870 0.172 0.000 1.108 233 L CA 0.881 55.799 54.840 0.131 0.000 0.830 233 L CB -0.147 41.955 42.059 0.070 0.000 0.959 233 L HN 0.837 nan 8.230 nan 0.000 0.457 234 G N -1.464 107.429 108.800 0.156 0.000 2.649 234 G HA2 0.484 4.444 3.960 -0.000 0.000 0.290 234 G HA3 0.484 4.444 3.960 -0.000 0.000 0.290 234 G C -2.995 171.899 174.900 -0.009 0.000 1.426 234 G CA -0.832 44.343 45.100 0.125 0.000 0.794 234 G HN -0.347 nan 8.290 nan 0.000 0.483 235 P HA 0.245 nan 4.420 nan 0.000 0.268 235 P C 0.510 177.740 177.300 -0.116 0.000 1.205 235 P CA -0.193 62.831 63.100 -0.128 0.000 0.771 235 P CB 0.567 32.218 31.700 -0.082 0.000 0.858 236 M N 2.400 121.899 119.600 -0.168 0.000 2.226 236 M HA 0.470 4.950 4.480 -0.000 0.000 0.324 236 M C -0.229 175.966 176.300 -0.175 0.000 1.112 236 M CA -0.468 54.723 55.300 -0.181 0.000 1.176 236 M CB 0.661 33.116 32.600 -0.242 0.000 1.430 236 M HN 0.160 nan 8.290 nan 0.000 0.462 237 V N 0.235 120.047 119.914 -0.171 0.000 2.962 237 V HA 0.918 5.038 4.120 -0.000 0.000 0.313 237 V C -0.363 175.640 176.094 -0.152 0.000 1.099 237 V CA -0.657 61.573 62.300 -0.116 0.000 0.971 237 V CB 1.511 33.347 31.823 0.021 0.000 1.028 237 V HN 1.220 nan 8.190 nan 0.000 0.430 238 A N 3.642 126.402 122.820 -0.100 0.000 2.440 238 A HA 0.641 4.961 4.320 -0.000 0.000 0.251 238 A C -0.038 177.551 177.584 0.007 0.000 1.089 238 A CA -0.185 51.797 52.037 -0.092 0.000 0.779 238 A CB 0.393 19.354 19.000 -0.066 0.000 1.022 238 A HN 1.457 nan 8.150 nan 0.000 0.492 239 V N 3.757 123.638 119.914 -0.056 0.000 2.439 239 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 239 V C 0.127 176.290 176.094 0.115 0.000 1.039 239 V CA -0.404 61.874 62.300 -0.037 0.000 0.913 239 V CB 0.997 32.534 31.823 -0.477 0.000 0.983 239 V HN 1.013 nan 8.190 nan 0.000 0.460 240 N N 2.025 120.771 118.700 0.077 0.000 2.404 240 N HA 0.720 5.460 4.740 -0.000 0.000 0.297 240 N C -0.219 175.080 175.510 -0.352 0.000 1.163 240 N CA -0.693 52.312 53.050 -0.076 0.000 0.864 240 N CB 1.370 39.797 38.487 -0.101 0.000 1.247 240 N HN 0.847 nan 8.380 nan 0.000 0.510 241 A N 0.356 122.565 122.820 -1.018 0.000 2.584 241 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 241 A C 1.497 178.906 177.584 -0.291 0.000 1.043 241 A CA 0.930 52.429 52.037 -0.897 0.000 0.756 241 A CB -1.120 17.345 19.000 -0.893 0.000 0.963 241 A HN 1.029 nan 8.150 nan 0.000 0.511 242 G N 2.018 110.766 108.800 -0.085 0.000 2.234 242 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 242 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 242 G C 0.045 174.958 174.900 0.023 0.000 0.987 242 G CA 0.429 45.520 45.100 -0.014 0.000 0.625 242 G HN 0.896 nan 8.290 nan 0.000 0.532 243 D N 0.359 120.785 120.400 0.044 0.000 2.455 243 D HA 0.357 4.997 4.640 -0.000 0.000 0.241 243 D C 0.795 177.149 176.300 0.090 0.000 1.138 243 D CA 0.318 54.309 54.000 -0.016 0.000 0.877 243 D CB 0.597 41.374 40.800 -0.038 0.000 1.187 243 D HN 0.475 nan 8.370 nan 0.000 0.451 244 R N 2.779 123.213 120.500 -0.111 0.000 2.360 244 R HA 0.324 4.664 4.340 -0.000 0.000 0.318 244 R C -1.227 174.969 176.300 -0.173 0.000 0.950 244 R CA -0.552 55.533 56.100 -0.026 0.000 0.837 244 R CB 0.361 30.646 30.300 -0.025 0.000 1.165 244 R HN 0.199 nan 8.270 nan 0.000 0.458 245 F N 2.042 122.067 119.950 0.125 0.000 2.450 245 F HA 0.355 4.882 4.527 -0.000 0.000 0.332 245 F C 0.201 176.040 175.800 0.064 0.000 1.093 245 F CA -0.466 57.597 58.000 0.105 0.000 1.003 245 F CB 1.969 41.062 39.000 0.155 0.000 1.151 245 F HN 0.497 nan 8.300 nan 0.000 0.474 246 E N 1.992 122.334 120.200 0.236 0.000 2.278 246 E HA 0.733 5.083 4.350 -0.000 0.000 0.272 246 E C -1.833 174.857 176.600 0.149 0.000 0.890 246 E CA -0.749 55.732 56.400 0.135 0.000 0.770 246 E CB 1.633 31.389 29.700 0.094 0.000 1.212 246 E HN 0.708 nan 8.360 nan 0.000 0.415 247 A N 4.526 127.384 122.820 0.062 0.000 2.350 247 A HA 0.575 4.895 4.320 -0.000 0.000 0.324 247 A C -1.245 176.309 177.584 -0.051 0.000 1.118 247 A CA -0.625 51.462 52.037 0.083 0.000 0.783 247 A CB 0.929 19.977 19.000 0.080 0.000 1.236 247 A HN 0.727 nan 8.150 nan 0.000 0.457 248 H N 1.728 120.830 119.070 0.054 0.000 2.505 248 H HA 0.459 5.015 4.556 -0.000 0.000 0.338 248 H C -1.209 174.143 175.328 0.040 0.000 1.057 248 H CA -0.178 55.896 56.048 0.043 0.000 1.202 248 H CB 1.620 31.404 29.762 0.037 0.000 1.466 248 H HN 0.496 nan 8.280 nan 0.000 0.499 249 I N 2.590 123.231 120.570 0.118 0.000 2.382 249 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 249 I C 0.613 176.779 176.117 0.083 0.000 1.007 249 I CA -0.391 60.960 61.300 0.085 0.000 1.142 249 I CB 1.721 39.755 38.000 0.056 0.000 1.289 249 I HN 0.452 nan 8.210 nan 0.000 0.453 250 E N 5.066 125.311 120.200 0.076 0.000 2.480 250 E HA 0.069 4.419 4.350 -0.000 0.000 0.258 250 E C 1.196 177.830 176.600 0.057 0.000 0.984 250 E CA 1.155 57.595 56.400 0.066 0.000 0.930 250 E CB 0.491 30.221 29.700 0.050 0.000 0.936 250 E HN 0.949 nan 8.360 nan 0.000 0.466 251 G N 3.844 112.680 108.800 0.059 0.000 2.205 251 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.261 251 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.261 251 G C 0.726 175.663 174.900 0.062 0.000 0.980 251 G CA 0.569 45.703 45.100 0.057 0.000 0.632 251 G HN 0.602 nan 8.290 nan 0.000 0.533 252 I N -0.651 119.956 120.570 0.061 0.000 3.518 252 I HA 0.578 4.748 4.170 -0.000 0.000 0.260 252 I C 1.579 177.726 176.117 0.052 0.000 1.148 252 I CA 1.139 62.475 61.300 0.060 0.000 1.440 252 I CB 0.794 38.827 38.000 0.056 0.000 1.485 252 I HN 0.731 nan 8.210 nan 0.000 0.456 253 G N 0.159 108.986 108.800 0.045 0.000 2.398 253 G HA2 0.304 4.264 3.960 -0.000 0.000 0.251 253 G HA3 0.304 4.264 3.960 -0.000 0.000 0.251 253 G C -1.409 173.482 174.900 -0.015 0.000 1.277 253 G CA 0.103 45.217 45.100 0.023 0.000 0.927 253 G HN 0.365 nan 8.290 nan 0.000 0.477 254 S N -1.542 114.114 115.700 -0.073 0.000 2.579 254 S HA 0.852 5.322 4.470 -0.000 0.000 0.272 254 S C -0.982 173.546 174.600 -0.120 0.000 1.141 254 S CA -0.069 58.020 58.200 -0.186 0.000 0.843 254 S CB 1.809 64.729 63.200 -0.467 0.000 1.122 254 S HN 1.933 nan 8.310 nan 0.000 0.468 255 V N -0.363 119.485 119.914 -0.110 0.000 2.876 255 V HA 1.002 5.122 4.120 -0.000 0.000 0.312 255 V C -0.062 176.016 176.094 -0.027 0.000 1.085 255 V CA -0.653 61.622 62.300 -0.042 0.000 0.945 255 V CB 1.057 32.883 31.823 0.006 0.000 1.017 255 V HN 1.505 nan 8.190 nan 0.000 0.428 256 A N 2.068 124.885 122.820 -0.006 0.000 2.475 256 A HA 1.069 5.389 4.320 -0.000 0.000 0.301 256 A C -0.458 177.136 177.584 0.018 0.000 1.059 256 A CA -0.219 51.833 52.037 0.025 0.000 0.710 256 A CB 1.996 21.001 19.000 0.008 0.000 1.288 256 A HN 2.195 nan 8.150 nan 0.000 0.408 257 A N 0.706 123.554 122.820 0.047 0.000 2.549 257 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 257 A C -0.509 177.062 177.584 -0.023 0.000 1.061 257 A CA -0.431 51.569 52.037 -0.063 0.000 0.690 257 A CB 1.413 20.321 19.000 -0.154 0.000 1.287 257 A HN 1.000 nan 8.150 nan 0.000 0.402 258 T N 1.351 115.812 114.554 -0.155 0.000 2.841 258 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 258 T C -0.861 173.714 174.700 -0.208 0.000 1.000 258 T CA -0.045 62.024 62.100 -0.051 0.000 0.977 258 T CB 0.641 69.495 68.868 -0.022 0.000 0.979 258 T HN 0.343 nan 8.240 nan 0.000 0.446 259 F N 1.930 121.926 119.950 0.077 0.000 2.422 259 F HA 0.490 5.017 4.527 -0.000 0.000 0.333 259 F C 1.495 177.332 175.800 0.062 0.000 1.095 259 F CA -0.722 57.337 58.000 0.099 0.000 1.038 259 F CB 1.380 40.518 39.000 0.231 0.000 1.156 259 F HN 0.680 nan 8.300 nan 0.000 0.483 260 S N 1.301 117.133 115.700 0.221 0.000 2.562 260 S HA 0.497 4.967 4.470 -0.000 0.000 0.256 260 S C 0.088 174.754 174.600 0.110 0.000 1.248 260 S CA -0.685 57.593 58.200 0.131 0.000 0.988 260 S CB 0.480 63.748 63.200 0.115 0.000 1.035 260 S HN 0.532 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.739 115.700 0.065 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.205 58.200 0.009 0.000 1.107 261 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517