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 2nxo_1_B DATA FIRST_RESID 5 DATA SEQUENCE TRPRVGHIQF LNCLPLYWGL ARTGTLLDFE LTKDTPEKLS EQLVRGDLDI DATA SEQUENCE GPVTLVEFLK NADDLVAFPD IAVGCDGPVM SCVIVSQVPL DRXXXXRVAL DATA SEQUENCE GSTSRTSVRL AQLLLSERXX XXPDYYTCPP DLSLMXXEAD AAVLIGDAAL DATA SEQUENCE RANMIDGPRY GLDVHDLGAL WKEWTGLPFV FAVWAARRDY AEREPVITRK DATA SEQUENCE VHEAFLASRN LSLEEVEKVA EQAARWEAFD EDTLAKYFTT LDFRFGAPQL DATA SEQUENCE EAVTEFARRV GPTTGFPADV KVELLK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.765 174.700 0.109 0.000 1.109 5 T CA 0.000 62.148 62.100 0.081 0.000 1.349 5 T CB 0.000 68.914 68.868 0.076 0.000 0.612 6 R N 2.826 123.387 120.500 0.101 0.000 2.640 6 R HA 0.342 4.675 4.340 -0.011 0.000 0.270 6 R C -2.019 174.353 176.300 0.121 0.000 1.024 6 R CA -1.061 55.117 56.100 0.129 0.000 1.085 6 R CB 0.004 30.380 30.300 0.126 0.000 0.963 6 R HN 0.522 nan 8.270 nan 0.000 0.426 7 P HA 0.016 nan 4.420 nan 0.000 0.271 7 P C -0.884 176.364 177.300 -0.086 0.000 1.216 7 P CA 0.092 63.194 63.100 0.003 0.000 0.776 7 P CB 0.619 32.340 31.700 0.034 0.000 0.881 8 R N 1.752 122.153 120.500 -0.164 0.000 2.248 8 R HA 0.358 4.691 4.340 -0.011 0.000 0.337 8 R C -0.373 175.831 176.300 -0.160 0.000 1.085 8 R CA -0.553 55.477 56.100 -0.117 0.000 0.934 8 R CB 0.341 30.581 30.300 -0.100 0.000 1.034 8 R HN 0.301 nan 8.270 nan 0.000 0.465 9 V N 2.572 122.405 119.914 -0.135 0.000 2.435 9 V HA 0.444 4.557 4.120 -0.011 0.000 0.290 9 V C 0.839 176.951 176.094 0.030 0.000 1.030 9 V CA -0.834 61.388 62.300 -0.130 0.000 0.881 9 V CB 1.782 33.354 31.823 -0.419 0.000 0.983 9 V HN 0.890 nan 8.190 nan 0.000 0.445 10 G N 1.876 110.708 108.800 0.053 0.000 2.451 10 G HA2 0.556 4.509 3.960 -0.011 0.000 0.303 10 G HA3 0.556 4.509 3.960 -0.011 0.000 0.303 10 G C -1.192 173.852 174.900 0.239 0.000 1.166 10 G CA -0.194 44.955 45.100 0.082 0.000 0.884 10 G HN 0.856 nan 8.290 nan 0.000 0.514 11 H N 0.096 119.227 119.070 0.101 0.000 2.966 11 H HA 0.348 4.897 4.556 -0.012 0.000 0.347 11 H C -0.307 175.043 175.328 0.038 0.000 1.048 11 H CA -0.800 55.356 56.048 0.180 0.000 1.295 11 H CB 1.128 31.065 29.762 0.291 0.000 1.744 11 H HN 0.377 nan 8.280 nan 0.000 0.513 12 I N 5.467 125.814 120.570 -0.372 0.000 2.587 12 I HA -0.068 4.095 4.170 -0.011 0.000 0.284 12 I C 1.678 177.664 176.117 -0.218 0.000 1.134 12 I CA 0.410 61.511 61.300 -0.333 0.000 1.410 12 I CB 1.140 38.960 38.000 -0.299 0.000 1.392 12 I HN 0.763 nan 8.210 nan 0.000 0.545 13 Q N 5.514 125.155 119.800 -0.267 0.000 2.364 13 Q HA -0.055 4.278 4.340 -0.011 0.000 0.207 13 Q C 0.070 176.101 176.000 0.052 0.000 0.970 13 Q CA 0.673 56.415 55.803 -0.102 0.000 0.888 13 Q CB -0.048 28.604 28.738 -0.144 0.000 0.951 13 Q HN 0.358 nan 8.270 nan 0.000 0.469 14 F N 1.184 121.187 119.950 0.087 0.000 2.480 14 F HA 0.074 4.595 4.527 -0.010 0.000 0.319 14 F C 1.577 177.504 175.800 0.210 0.000 1.230 14 F CA -1.029 57.047 58.000 0.127 0.000 1.285 14 F CB 0.209 39.267 39.000 0.098 0.000 1.208 14 F HN -0.115 nan 8.300 nan 0.000 0.579 15 L N 0.920 122.438 121.223 0.491 0.000 2.265 15 L HA -0.268 4.065 4.340 -0.011 0.000 0.215 15 L C 1.941 179.184 176.870 0.622 0.000 1.117 15 L CA 1.283 56.443 54.840 0.534 0.000 0.782 15 L CB -0.682 41.678 42.059 0.501 0.000 0.914 15 L HN 0.683 nan 8.230 nan 0.000 0.441 16 N N -0.774 118.272 118.700 0.578 0.000 2.272 16 N HA -0.182 4.551 4.740 -0.011 0.000 0.185 16 N C 1.187 176.960 175.510 0.438 0.000 1.014 16 N CA 1.462 54.790 53.050 0.463 0.000 0.870 16 N CB -0.689 38.039 38.487 0.402 0.000 0.975 16 N HN 0.224 nan 8.380 nan 0.000 0.433 17 C N -0.759 118.773 119.300 0.387 0.000 2.994 17 C HA 0.417 4.870 4.460 -0.011 0.000 0.284 17 C C 1.781 177.027 174.990 0.426 0.000 1.404 17 C CA -0.843 58.412 59.018 0.395 0.000 1.775 17 C CB -1.579 26.293 27.740 0.220 0.000 2.458 17 C HN 0.442 nan 8.230 nan 0.000 0.593 18 L N 2.737 124.136 121.223 0.293 0.000 2.109 18 L HA 0.084 4.417 4.340 -0.011 0.000 0.207 18 L C -0.815 176.119 176.870 0.107 0.000 1.086 18 L CA 2.235 57.230 54.840 0.259 0.000 0.760 18 L CB -1.158 41.044 42.059 0.238 0.000 0.910 18 L HN 0.102 nan 8.230 nan 0.000 0.437 19 P HA -0.152 nan 4.420 nan 0.000 0.216 19 P C 1.897 179.193 177.300 -0.006 0.000 1.153 19 P CA 1.033 63.949 63.100 -0.308 0.000 0.848 19 P CB -0.062 31.249 31.700 -0.648 0.000 0.787 20 L N -1.617 119.628 121.223 0.036 0.000 2.083 20 L HA -0.179 4.154 4.340 -0.011 0.000 0.209 20 L C 2.299 179.310 176.870 0.235 0.000 1.083 20 L CA 1.798 56.734 54.840 0.160 0.000 0.752 20 L CB -1.459 40.812 42.059 0.354 0.000 0.899 20 L HN -0.077 nan 8.230 nan 0.000 0.433 21 Y N -0.928 119.490 120.300 0.197 0.000 2.181 21 Y HA -0.297 4.246 4.550 -0.012 0.000 0.288 21 Y C 2.375 178.300 175.900 0.042 0.000 1.146 21 Y CA 2.170 60.286 58.100 0.026 0.000 1.164 21 Y CB -0.580 37.881 38.460 0.002 0.000 0.982 21 Y HN 0.481 nan 8.280 nan 0.000 0.515 22 W N 0.936 122.233 121.300 -0.005 0.000 2.358 22 W HA -0.146 4.509 4.660 -0.009 0.000 0.303 22 W C 2.004 178.427 176.519 -0.159 0.000 1.208 22 W CA 1.876 59.173 57.345 -0.080 0.000 1.274 22 W CB -0.954 28.479 29.460 -0.044 0.000 1.138 22 W HN 0.209 nan 8.180 nan 0.000 0.515 23 G N 1.474 110.283 108.800 0.015 0.000 2.418 23 G HA2 -0.243 3.710 3.960 -0.011 0.000 0.217 23 G HA3 -0.243 3.710 3.960 -0.011 0.000 0.217 23 G C 1.751 176.479 174.900 -0.286 0.000 1.158 23 G CA 1.110 46.134 45.100 -0.127 0.000 0.771 23 G HN 0.293 nan 8.290 nan 0.000 0.545 24 L N 0.490 121.522 121.223 -0.319 0.000 2.141 24 L HA -0.001 4.332 4.340 -0.011 0.000 0.209 24 L C 3.307 179.863 176.870 -0.524 0.000 1.094 24 L CA 0.877 55.446 54.840 -0.451 0.000 0.763 24 L CB -0.283 41.494 42.059 -0.470 0.000 0.908 24 L HN 0.320 nan 8.230 nan 0.000 0.437 25 A N -0.215 122.261 122.820 -0.573 0.000 1.855 25 A HA -0.100 4.214 4.320 -0.011 0.000 0.213 25 A C 2.341 179.630 177.584 -0.493 0.000 1.195 25 A CA 0.733 52.444 52.037 -0.542 0.000 0.610 25 A CB -0.339 18.333 19.000 -0.546 0.000 0.837 25 A HN 0.184 nan 8.150 nan 0.000 0.444 26 R N 0.109 120.242 120.500 -0.610 0.000 2.159 26 R HA -0.117 4.216 4.340 -0.011 0.000 0.237 26 R C 2.086 178.162 176.300 -0.373 0.000 1.131 26 R CA 1.878 57.634 56.100 -0.574 0.000 0.982 26 R CB -1.058 28.785 30.300 -0.762 0.000 0.868 26 R HN 0.765 nan 8.270 nan 0.000 0.453 27 T N -4.020 110.327 114.554 -0.345 0.000 3.065 27 T HA 0.184 4.528 4.350 -0.011 0.000 0.252 27 T C 1.427 175.964 174.700 -0.273 0.000 1.099 27 T CA 0.748 62.683 62.100 -0.274 0.000 1.063 27 T CB 0.540 69.250 68.868 -0.264 0.000 0.948 27 T HN 0.372 nan 8.240 nan 0.000 0.506 28 G N 0.694 109.307 108.800 -0.311 0.000 2.176 28 G HA2 -0.336 3.617 3.960 -0.011 0.000 0.253 28 G HA3 -0.336 3.617 3.960 -0.011 0.000 0.253 28 G C 0.997 175.692 174.900 -0.341 0.000 0.979 28 G CA 0.607 45.537 45.100 -0.284 0.000 0.641 28 G HN 0.509 nan 8.290 nan 0.000 0.530 29 T N 1.169 115.465 114.554 -0.430 0.000 2.778 29 T HA -0.079 4.265 4.350 -0.011 0.000 0.269 29 T C 2.493 176.701 174.700 -0.820 0.000 1.050 29 T CA 1.433 63.160 62.100 -0.622 0.000 1.137 29 T CB -0.180 68.255 68.868 -0.721 0.000 0.860 29 T HN 0.415 nan 8.240 nan 0.000 0.468 30 L N 0.152 120.997 121.223 -0.631 0.000 2.129 30 L HA -0.131 4.202 4.340 -0.011 0.000 0.212 30 L C 2.144 178.836 176.870 -0.295 0.000 1.087 30 L CA 0.896 55.450 54.840 -0.476 0.000 0.757 30 L CB -0.568 41.275 42.059 -0.360 0.000 0.896 30 L HN 0.261 nan 8.230 nan 0.000 0.434 31 L N -0.841 120.222 121.223 -0.266 0.000 2.362 31 L HA -0.178 4.155 4.340 -0.011 0.000 0.219 31 L C 1.732 178.540 176.870 -0.102 0.000 1.134 31 L CA 1.387 56.137 54.840 -0.149 0.000 0.807 31 L CB -0.535 41.442 42.059 -0.136 0.000 0.927 31 L HN 0.198 nan 8.230 nan 0.000 0.447 32 D N -1.484 118.812 120.400 -0.174 0.000 2.339 32 D HA 0.059 4.692 4.640 -0.011 0.000 0.217 32 D C 0.245 176.689 176.300 0.241 0.000 1.050 32 D CA 0.382 54.366 54.000 -0.026 0.000 0.856 32 D CB 0.407 41.159 40.800 -0.080 0.000 0.922 32 D HN 0.070 nan 8.370 nan 0.000 0.518 33 F N 0.686 120.622 119.950 -0.025 0.000 2.483 33 F HA 0.370 4.890 4.527 -0.012 0.000 0.329 33 F C 0.729 176.537 175.800 0.014 0.000 1.064 33 F CA -1.879 56.124 58.000 0.005 0.000 0.986 33 F CB 1.220 40.218 39.000 -0.004 0.000 1.218 33 F HN -0.316 nan 8.300 nan 0.000 0.484 34 E N 2.240 122.571 120.200 0.218 0.000 2.683 34 E HA 0.359 4.702 4.350 -0.011 0.000 0.224 34 E C -1.773 174.892 176.600 0.109 0.000 1.046 34 E CA -0.209 56.263 56.400 0.121 0.000 0.811 34 E CB 0.399 30.141 29.700 0.071 0.000 1.296 34 E HN 0.605 nan 8.360 nan 0.000 0.421 35 L N 2.805 124.125 121.223 0.161 0.000 2.350 35 L HA 0.588 4.921 4.340 -0.011 0.000 0.275 35 L C -0.660 176.285 176.870 0.125 0.000 1.099 35 L CA -0.066 54.875 54.840 0.169 0.000 0.808 35 L CB 1.391 43.614 42.059 0.275 0.000 1.149 35 L HN 0.387 nan 8.230 nan 0.000 0.442 36 T N 4.337 118.958 114.554 0.111 0.000 2.812 36 T HA 0.396 4.740 4.350 -0.011 0.000 0.282 36 T C -0.717 174.039 174.700 0.093 0.000 0.990 36 T CA -0.650 61.494 62.100 0.073 0.000 0.960 36 T CB 1.223 70.109 68.868 0.030 0.000 0.948 36 T HN 0.481 nan 8.240 nan 0.000 0.438 37 K N 2.660 123.096 120.400 0.061 0.000 2.182 37 K HA 0.653 4.967 4.320 -0.011 0.000 0.262 37 K C -0.720 175.865 176.600 -0.025 0.000 0.957 37 K CA -0.768 55.547 56.287 0.047 0.000 0.842 37 K CB 1.216 33.729 32.500 0.021 0.000 1.099 37 K HN 0.547 nan 8.250 nan 0.000 0.438 38 D N -0.142 120.207 120.400 -0.086 0.000 2.809 38 D HA 0.073 4.706 4.640 -0.011 0.000 0.336 38 D C -1.167 174.969 176.300 -0.273 0.000 1.367 38 D CA -0.298 53.620 54.000 -0.137 0.000 0.815 38 D CB 1.351 42.095 40.800 -0.093 0.000 1.381 38 D HN 0.538 nan 8.370 nan 0.000 0.471 39 T N -0.762 113.629 114.554 -0.272 0.000 2.904 39 T HA 0.384 4.727 4.350 -0.011 0.000 0.290 39 T C -1.582 172.962 174.700 -0.258 0.000 1.018 39 T CA -0.916 60.952 62.100 -0.387 0.000 1.075 39 T CB 1.370 70.132 68.868 -0.176 0.000 0.986 39 T HN 0.170 nan 8.240 nan 0.000 0.523 40 P HA -0.252 nan 4.420 nan 0.000 0.216 40 P C 1.420 178.653 177.300 -0.111 0.000 1.153 40 P CA 1.461 64.461 63.100 -0.166 0.000 0.858 40 P CB 0.124 31.761 31.700 -0.105 0.000 0.789 41 E N 0.692 120.854 120.200 -0.063 0.000 2.077 41 E HA -0.210 4.133 4.350 -0.011 0.000 0.193 41 E C 1.777 178.344 176.600 -0.055 0.000 0.989 41 E CA 1.342 57.716 56.400 -0.043 0.000 0.800 41 E CB -0.267 29.426 29.700 -0.013 0.000 0.746 41 E HN 0.089 nan 8.360 nan 0.000 0.452 42 K N 0.649 121.012 120.400 -0.063 0.000 2.057 42 K HA -0.050 4.263 4.320 -0.011 0.000 0.206 42 K C 2.473 179.028 176.600 -0.075 0.000 1.050 42 K CA 0.746 56.997 56.287 -0.060 0.000 0.935 42 K CB -0.437 32.028 32.500 -0.058 0.000 0.715 42 K HN 0.285 nan 8.250 nan 0.000 0.439 43 L N 0.923 122.084 121.223 -0.102 0.000 2.083 43 L HA -0.172 4.162 4.340 -0.011 0.000 0.209 43 L C 2.732 179.533 176.870 -0.115 0.000 1.083 43 L CA 1.089 55.860 54.840 -0.114 0.000 0.752 43 L CB -0.504 41.463 42.059 -0.153 0.000 0.899 43 L HN 0.178 nan 8.230 nan 0.000 0.433 44 S N -0.115 115.516 115.700 -0.114 0.000 2.356 44 S HA -0.207 4.256 4.470 -0.011 0.000 0.223 44 S C 1.821 176.375 174.600 -0.078 0.000 1.032 44 S CA 1.569 59.708 58.200 -0.102 0.000 1.005 44 S CB -0.100 63.047 63.200 -0.087 0.000 0.867 44 S HN 0.463 nan 8.310 nan 0.000 0.449 45 E N 0.574 120.736 120.200 -0.063 0.000 2.058 45 E HA -0.215 4.128 4.350 -0.011 0.000 0.194 45 E C 2.456 179.025 176.600 -0.051 0.000 0.997 45 E CA 1.444 57.814 56.400 -0.049 0.000 0.801 45 E CB -0.267 29.411 29.700 -0.037 0.000 0.746 45 E HN 0.634 nan 8.360 nan 0.000 0.450 46 Q N 0.387 120.154 119.800 -0.056 0.000 2.061 46 Q HA -0.190 4.143 4.340 -0.011 0.000 0.204 46 Q C 2.323 178.286 176.000 -0.061 0.000 0.984 46 Q CA 1.169 56.940 55.803 -0.053 0.000 0.846 46 Q CB -0.158 28.548 28.738 -0.055 0.000 0.902 46 Q HN 0.177 nan 8.270 nan 0.000 0.421 47 L N -0.061 121.116 121.223 -0.077 0.000 2.027 47 L HA -0.143 4.190 4.340 -0.011 0.000 0.206 47 L C 2.117 178.945 176.870 -0.070 0.000 1.074 47 L CA 1.383 56.172 54.840 -0.085 0.000 0.745 47 L CB -0.443 41.551 42.059 -0.108 0.000 0.898 47 L HN 0.012 nan 8.230 nan 0.000 0.433 48 V N 0.823 120.695 119.914 -0.069 0.000 2.392 48 V HA -0.286 3.827 4.120 -0.011 0.000 0.249 48 V C 2.666 178.732 176.094 -0.047 0.000 1.059 48 V CA 2.235 64.497 62.300 -0.063 0.000 1.051 48 V CB -0.874 30.910 31.823 -0.066 0.000 0.658 48 V HN 0.659 nan 8.190 nan 0.000 0.455 49 R N 0.510 120.986 120.500 -0.040 0.000 2.275 49 R HA 0.272 4.605 4.340 -0.011 0.000 0.199 49 R C 1.459 177.744 176.300 -0.024 0.000 0.989 49 R CA 0.968 57.050 56.100 -0.029 0.000 1.016 49 R CB -0.013 30.273 30.300 -0.025 0.000 0.918 49 R HN 0.434 nan 8.270 nan 0.000 0.473 50 G N 0.768 109.550 108.800 -0.030 0.000 2.134 50 G HA2 -0.172 3.782 3.960 -0.011 0.000 0.209 50 G HA3 -0.172 3.782 3.960 -0.011 0.000 0.209 50 G C -0.025 174.859 174.900 -0.028 0.000 0.993 50 G CA 0.132 45.218 45.100 -0.024 0.000 0.669 50 G HN 0.383 nan 8.290 nan 0.000 0.519 51 D N 0.093 120.471 120.400 -0.036 0.000 2.339 51 D HA 0.275 4.908 4.640 -0.011 0.000 0.217 51 D C 1.112 177.382 176.300 -0.051 0.000 1.050 51 D CA 0.602 54.581 54.000 -0.034 0.000 0.856 51 D CB 0.559 41.342 40.800 -0.028 0.000 0.922 51 D HN 0.458 nan 8.370 nan 0.000 0.518 52 L N -0.083 121.096 121.223 -0.073 0.000 2.415 52 L HA 0.275 4.608 4.340 -0.011 0.000 0.256 52 L C 0.394 177.169 176.870 -0.158 0.000 1.010 52 L CA -0.701 54.074 54.840 -0.108 0.000 0.826 52 L CB 2.774 44.773 42.059 -0.099 0.000 1.405 52 L HN -0.338 nan 8.230 nan 0.000 0.410 53 D N 0.879 121.119 120.400 -0.266 0.000 2.394 53 D HA 0.350 4.983 4.640 -0.011 0.000 0.226 53 D C 0.123 176.227 176.300 -0.328 0.000 0.990 53 D CA 1.005 54.729 54.000 -0.460 0.000 0.902 53 D CB 1.668 41.809 40.800 -1.099 0.000 1.038 53 D HN 0.207 nan 8.370 nan 0.000 0.499 54 I N -0.350 120.071 120.570 -0.248 0.000 2.802 54 I HA 0.548 4.711 4.170 -0.011 0.000 0.298 54 I C -0.154 175.883 176.117 -0.133 0.000 1.176 54 I CA -0.709 60.496 61.300 -0.159 0.000 1.025 54 I CB 2.808 40.787 38.000 -0.034 0.000 1.243 54 I HN -0.037 nan 8.210 nan 0.000 0.424 55 G N 4.329 113.018 108.800 -0.186 0.000 2.322 55 G HA2 0.387 4.340 3.960 -0.011 0.000 0.295 55 G HA3 0.387 4.340 3.960 -0.011 0.000 0.295 55 G C -3.393 171.217 174.900 -0.483 0.000 1.369 55 G CA -0.665 44.326 45.100 -0.181 0.000 0.821 55 G HN 0.282 nan 8.290 nan 0.000 0.536 56 P HA 0.475 nan 4.420 nan 0.000 0.280 56 P C -0.662 176.267 177.300 -0.618 0.000 1.244 56 P CA -0.226 62.185 63.100 -1.149 0.000 0.784 56 P CB 1.842 32.823 31.700 -1.198 0.000 0.913 57 V N 2.702 122.286 119.914 -0.550 0.000 2.482 57 V HA 0.183 4.297 4.120 -0.011 0.000 0.295 57 V C 0.832 176.766 176.094 -0.267 0.000 1.026 57 V CA -0.620 61.504 62.300 -0.294 0.000 0.856 57 V CB 1.385 33.143 31.823 -0.108 0.000 1.001 57 V HN 0.613 nan 8.190 nan 0.000 0.424 58 T N 4.082 118.520 114.554 -0.194 0.000 2.933 58 T HA 0.030 4.374 4.350 -0.011 0.000 0.306 58 T C 1.129 175.777 174.700 -0.087 0.000 1.045 58 T CA 0.187 62.210 62.100 -0.129 0.000 1.143 58 T CB 0.200 69.034 68.868 -0.056 0.000 1.003 58 T HN 0.583 nan 8.240 nan 0.000 0.540 59 L N 6.796 127.954 121.223 -0.108 0.000 1.997 59 L HA -0.096 4.237 4.340 -0.011 0.000 0.216 59 L C 2.606 179.478 176.870 0.003 0.000 1.074 59 L CA 1.929 56.710 54.840 -0.098 0.000 0.763 59 L CB -0.963 40.979 42.059 -0.195 0.000 0.890 59 L HN 0.680 nan 8.230 nan 0.000 0.434 60 V N -0.241 119.720 119.914 0.079 0.000 2.332 60 V HA -0.274 3.839 4.120 -0.011 0.000 0.248 60 V C 2.653 178.752 176.094 0.009 0.000 1.055 60 V CA 1.943 64.309 62.300 0.109 0.000 1.038 60 V CB -0.676 31.284 31.823 0.228 0.000 0.651 60 V HN 0.494 nan 8.190 nan 0.000 0.450 61 E N -0.755 119.454 120.200 0.014 0.000 2.106 61 E HA -0.182 4.161 4.350 -0.011 0.000 0.192 61 E C 1.953 178.517 176.600 -0.060 0.000 0.984 61 E CA 1.186 57.575 56.400 -0.018 0.000 0.806 61 E CB -0.364 29.323 29.700 -0.023 0.000 0.750 61 E HN 0.668 nan 8.360 nan 0.000 0.458 62 F N 1.347 121.192 119.950 -0.175 0.000 2.113 62 F HA -0.130 4.390 4.527 -0.011 0.000 0.297 62 F C 2.116 177.779 175.800 -0.228 0.000 1.103 62 F CA 1.090 58.973 58.000 -0.194 0.000 1.248 62 F CB -0.150 38.721 39.000 -0.216 0.000 0.999 62 F HN -0.087 nan 8.300 nan 0.000 0.475 63 L N 0.211 121.324 121.223 -0.184 0.000 2.131 63 L HA -0.216 4.117 4.340 -0.011 0.000 0.210 63 L C 2.247 178.837 176.870 -0.468 0.000 1.092 63 L CA 1.432 55.970 54.840 -0.503 0.000 0.759 63 L CB -0.680 40.686 42.059 -1.154 0.000 0.903 63 L HN 0.085 nan 8.230 nan 0.000 0.435 64 K N -0.164 120.066 120.400 -0.283 0.000 2.365 64 K HA -0.031 4.282 4.320 -0.011 0.000 0.199 64 K C 0.802 177.332 176.600 -0.118 0.000 1.045 64 K CA 0.636 56.890 56.287 -0.055 0.000 0.962 64 K CB 0.050 32.572 32.500 0.036 0.000 0.759 64 K HN 0.342 nan 8.250 nan 0.000 0.469 65 N N -0.234 118.319 118.700 -0.246 0.000 2.291 65 N HA 0.122 4.856 4.740 -0.011 0.000 0.244 65 N C 0.626 175.888 175.510 -0.413 0.000 1.216 65 N CA 0.091 52.982 53.050 -0.266 0.000 0.879 65 N CB 1.226 39.568 38.487 -0.242 0.000 1.167 65 N HN 0.035 nan 8.380 nan 0.000 0.515 66 A N 0.892 123.429 122.820 -0.472 0.000 2.032 66 A HA -0.190 4.123 4.320 -0.011 0.000 0.221 66 A C 1.642 179.050 177.584 -0.294 0.000 1.165 66 A CA 1.468 53.187 52.037 -0.529 0.000 0.645 66 A CB -0.093 18.722 19.000 -0.308 0.000 0.807 66 A HN 0.088 nan 8.150 nan 0.000 0.453 67 D N 0.111 120.398 120.400 -0.188 0.000 2.224 67 D HA -0.063 4.571 4.640 -0.011 0.000 0.205 67 D C 0.550 176.788 176.300 -0.104 0.000 0.965 67 D CA 1.092 55.027 54.000 -0.109 0.000 0.852 67 D CB -0.200 40.557 40.800 -0.071 0.000 0.947 67 D HN 0.492 nan 8.370 nan 0.000 0.494 68 D N -0.164 120.150 120.400 -0.143 0.000 2.395 68 D HA 0.148 4.782 4.640 -0.011 0.000 0.213 68 D C 0.353 176.585 176.300 -0.113 0.000 1.110 68 D CA 0.044 53.981 54.000 -0.105 0.000 0.835 68 D CB 1.391 42.137 40.800 -0.090 0.000 0.965 68 D HN 0.174 nan 8.370 nan 0.000 0.505 69 L N 0.496 121.610 121.223 -0.182 0.000 2.401 69 L HA 0.465 4.798 4.340 -0.011 0.000 0.266 69 L C -0.690 176.193 176.870 0.023 0.000 0.991 69 L CA -1.061 53.706 54.840 -0.122 0.000 0.818 69 L CB 3.071 44.959 42.059 -0.285 0.000 1.321 69 L HN -0.361 nan 8.230 nan 0.000 0.413 70 V N 1.720 121.723 119.914 0.149 0.000 2.378 70 V HA 0.616 4.729 4.120 -0.011 0.000 0.288 70 V C 0.413 176.670 176.094 0.272 0.000 1.016 70 V CA -0.593 61.838 62.300 0.218 0.000 0.840 70 V CB 1.385 33.317 31.823 0.182 0.000 0.994 70 V HN 0.862 nan 8.190 nan 0.000 0.431 71 A N 4.890 127.894 122.820 0.307 0.000 2.332 71 A HA 0.767 5.080 4.320 -0.011 0.000 0.258 71 A C -0.542 177.201 177.584 0.265 0.000 1.087 71 A CA -0.205 51.900 52.037 0.113 0.000 0.802 71 A CB 0.240 19.170 19.000 -0.117 0.000 1.042 71 A HN 0.553 nan 8.150 nan 0.000 0.489 72 F N 1.897 121.820 119.950 -0.044 0.000 2.411 72 F HA 0.394 4.914 4.527 -0.012 0.000 0.350 72 F C -1.742 174.062 175.800 0.006 0.000 1.114 72 F CA -2.838 55.054 58.000 -0.181 0.000 1.135 72 F CB 1.059 39.983 39.000 -0.127 0.000 1.120 72 F HN 0.324 nan 8.300 nan 0.000 0.495 73 P HA 0.130 nan 4.420 nan 0.000 0.277 73 P C -0.281 177.234 177.300 0.358 0.000 1.240 73 P CA -0.003 63.237 63.100 0.234 0.000 0.798 73 P CB 1.177 32.929 31.700 0.087 0.000 0.979 74 D N -1.173 119.423 120.400 0.327 0.000 3.077 74 D HA -0.182 4.451 4.640 -0.011 0.000 0.212 74 D C 0.143 176.620 176.300 0.296 0.000 1.125 74 D CA 1.081 55.249 54.000 0.280 0.000 0.970 74 D CB -1.205 39.712 40.800 0.195 0.000 1.110 74 D HN 0.482 nan 8.370 nan 0.000 0.419 75 I N -0.694 120.081 120.570 0.341 0.000 2.692 75 I HA 0.595 4.758 4.170 -0.011 0.000 0.293 75 I C -1.465 174.757 176.117 0.175 0.000 1.200 75 I CA -0.323 61.108 61.300 0.217 0.000 1.036 75 I CB 1.804 39.835 38.000 0.052 0.000 1.258 75 I HN 0.023 nan 8.210 nan 0.000 0.421 76 A N 5.193 128.092 122.820 0.132 0.000 2.540 76 A HA 0.685 4.998 4.320 -0.011 0.000 0.291 76 A C -2.052 175.362 177.584 -0.283 0.000 1.083 76 A CA -0.533 51.484 52.037 -0.033 0.000 0.650 76 A CB 1.486 20.222 19.000 -0.441 0.000 1.292 76 A HN 0.378 nan 8.150 nan 0.000 0.435 77 V N 1.344 121.023 119.914 -0.392 0.000 2.313 77 V HA 0.691 4.804 4.120 -0.011 0.000 0.278 77 V C 0.691 176.658 176.094 -0.211 0.000 1.017 77 V CA 0.661 62.625 62.300 -0.559 0.000 0.823 77 V CB 0.386 31.985 31.823 -0.374 0.000 1.010 77 V HN 1.580 nan 8.190 nan 0.000 0.443 78 G N 2.788 111.501 108.800 -0.145 0.000 2.911 78 G HA2 0.787 4.740 3.960 -0.011 0.000 0.299 78 G HA3 0.787 4.740 3.960 -0.011 0.000 0.299 78 G C -0.852 174.158 174.900 0.183 0.000 1.283 78 G CA 0.009 45.159 45.100 0.083 0.000 0.805 78 G HN 1.074 nan 8.290 nan 0.000 0.548 79 C N -2.070 117.354 119.300 0.206 0.000 3.321 79 C HA 0.827 5.280 4.460 -0.011 0.000 0.329 79 C C -1.907 173.205 174.990 0.203 0.000 1.394 79 C CA -0.856 58.296 59.018 0.223 0.000 1.291 79 C CB 1.775 29.692 27.740 0.296 0.000 1.606 79 C HN 0.687 nan 8.230 nan 0.000 0.463 80 D N 0.029 120.541 120.400 0.188 0.000 2.517 80 D HA 0.533 5.166 4.640 -0.011 0.000 0.263 80 D C 0.512 176.912 176.300 0.168 0.000 1.233 80 D CA 1.583 55.689 54.000 0.177 0.000 0.849 80 D CB 0.733 41.615 40.800 0.137 0.000 1.261 80 D HN 1.841 nan 8.370 nan 0.000 0.516 81 G N 2.888 111.808 108.800 0.200 0.000 2.456 81 G HA2 -0.109 3.844 3.960 -0.011 0.000 0.204 81 G HA3 -0.109 3.844 3.960 -0.011 0.000 0.204 81 G C -2.669 172.340 174.900 0.182 0.000 1.193 81 G CA -0.554 44.650 45.100 0.172 0.000 1.220 81 G HN 0.294 nan 8.290 nan 0.000 0.565 82 P HA 0.415 nan 4.420 nan 0.000 0.271 82 P C 0.346 177.741 177.300 0.158 0.000 1.218 82 P CA 0.433 63.616 63.100 0.139 0.000 0.780 82 P CB 2.000 33.761 31.700 0.102 0.000 0.901 83 V N 3.416 123.422 119.914 0.154 0.000 3.556 83 V HA 0.080 4.193 4.120 -0.011 0.000 0.287 83 V C 1.713 177.901 176.094 0.157 0.000 1.422 83 V CA 0.450 62.847 62.300 0.161 0.000 1.038 83 V CB -0.911 31.004 31.823 0.153 0.000 0.850 83 V HN 0.563 nan 8.190 nan 0.000 0.437 84 M N 0.272 119.929 119.600 0.095 0.000 2.809 84 M HA -0.268 4.206 4.480 -0.011 0.000 0.149 84 M C 1.202 177.453 176.300 -0.082 0.000 0.695 84 M CA 2.146 57.463 55.300 0.029 0.000 0.567 84 M CB -1.932 30.723 32.600 0.093 0.000 2.087 84 M HN 0.653 nan 8.290 nan 0.000 0.260 85 S N -1.403 114.270 115.700 -0.046 0.000 2.574 85 S HA 0.483 4.947 4.470 -0.011 0.000 0.242 85 S C -0.143 174.320 174.600 -0.229 0.000 0.982 85 S CA -0.607 57.491 58.200 -0.171 0.000 0.977 85 S CB 0.410 63.538 63.200 -0.119 0.000 0.814 85 S HN 0.467 nan 8.310 nan 0.000 0.464 86 C N 1.944 121.110 119.300 -0.223 0.000 2.571 86 C HA 0.786 5.239 4.460 -0.011 0.000 0.343 86 C C -0.056 174.859 174.990 -0.124 0.000 1.082 86 C CA -0.774 58.083 59.018 -0.269 0.000 1.339 86 C CB 0.207 27.615 27.740 -0.552 0.000 1.893 86 C HN 0.597 nan 8.230 nan 0.000 0.445 87 V N 0.998 120.859 119.914 -0.087 0.000 3.182 87 V HA 0.739 4.852 4.120 -0.011 0.000 0.308 87 V C -1.053 175.044 176.094 0.005 0.000 1.240 87 V CA -0.902 61.383 62.300 -0.024 0.000 1.063 87 V CB 2.115 33.919 31.823 -0.031 0.000 1.076 87 V HN 0.575 nan 8.190 nan 0.000 0.446 88 I N 1.374 121.979 120.570 0.059 0.000 2.382 88 I HA 0.554 4.717 4.170 -0.011 0.000 0.286 88 I C -0.935 175.242 176.117 0.100 0.000 1.002 88 I CA -0.876 60.474 61.300 0.083 0.000 1.135 88 I CB 1.954 40.023 38.000 0.116 0.000 1.288 88 I HN 0.446 nan 8.210 nan 0.000 0.448 89 V N 5.194 125.142 119.914 0.058 0.000 2.370 89 V HA 0.478 4.591 4.120 -0.011 0.000 0.283 89 V C -0.035 176.093 176.094 0.057 0.000 1.023 89 V CA -0.241 62.087 62.300 0.045 0.000 0.857 89 V CB 1.512 33.347 31.823 0.019 0.000 0.985 89 V HN 0.777 nan 8.190 nan 0.000 0.443 90 S N 3.082 118.825 115.700 0.072 0.000 2.546 90 S HA 0.410 4.873 4.470 -0.011 0.000 0.274 90 S C 0.168 174.797 174.600 0.048 0.000 1.121 90 S CA -0.650 57.588 58.200 0.063 0.000 0.887 90 S CB 2.161 65.413 63.200 0.087 0.000 1.094 90 S HN 0.843 nan 8.310 nan 0.000 0.474 91 Q N 1.890 121.709 119.800 0.031 0.000 2.222 91 Q HA 0.388 4.722 4.340 -0.011 0.000 0.206 91 Q C 0.175 176.189 176.000 0.023 0.000 0.877 91 Q CA -0.298 55.519 55.803 0.022 0.000 0.958 91 Q CB -0.070 28.673 28.738 0.007 0.000 1.075 91 Q HN 0.516 nan 8.270 nan 0.000 0.483 92 V N -4.633 115.300 119.914 0.033 0.000 3.178 92 V HA 0.597 4.710 4.120 -0.011 0.000 0.302 92 V C -3.120 173.000 176.094 0.043 0.000 1.262 92 V CA -2.866 59.450 62.300 0.028 0.000 1.030 92 V CB 1.438 33.268 31.823 0.012 0.000 1.074 92 V HN -0.144 nan 8.190 nan 0.000 0.438 93 P HA 0.246 nan 4.420 nan 0.000 0.267 93 P C 0.720 178.022 177.300 0.004 0.000 1.201 93 P CA -0.042 63.079 63.100 0.035 0.000 0.775 93 P CB 0.431 32.141 31.700 0.017 0.000 0.854 94 L N 1.617 122.818 121.223 -0.036 0.000 2.127 94 L HA -0.185 4.148 4.340 -0.011 0.000 0.211 94 L C 1.754 178.587 176.870 -0.063 0.000 1.089 94 L CA 1.943 56.736 54.840 -0.078 0.000 0.757 94 L CB -0.998 40.953 42.059 -0.180 0.000 0.899 94 L HN 0.498 nan 8.230 nan 0.000 0.434 95 D N -1.490 118.877 120.400 -0.054 0.000 2.379 95 D HA 0.094 4.727 4.640 -0.011 0.000 0.218 95 D C 1.506 177.787 176.300 -0.032 0.000 1.006 95 D CA 0.510 54.482 54.000 -0.046 0.000 0.893 95 D CB -0.065 40.707 40.800 -0.047 0.000 1.019 95 D HN 0.235 nan 8.370 nan 0.000 0.503 102 V N -1.859 118.075 119.914 0.034 0.000 2.709 102 V HA 0.923 5.036 4.120 -0.011 0.000 0.308 102 V C 0.008 176.103 176.094 0.002 0.000 1.062 102 V CA -0.661 61.663 62.300 0.038 0.000 0.901 102 V CB 1.665 33.467 31.823 -0.036 0.000 1.003 102 V HN 1.061 nan 8.190 nan 0.000 0.425 103 A N 4.909 127.643 122.820 -0.144 0.000 2.331 103 A HA 0.841 5.154 4.320 -0.011 0.000 0.283 103 A C -0.385 177.022 177.584 -0.294 0.000 1.142 103 A CA -0.552 51.123 52.037 -0.603 0.000 0.812 103 A CB 0.399 19.117 19.000 -0.470 0.000 1.074 103 A HN 1.017 nan 8.150 nan 0.000 0.497 104 L N 3.052 124.077 121.223 -0.329 0.000 2.318 104 L HA 0.420 4.753 4.340 -0.011 0.000 0.277 104 L C 1.028 177.822 176.870 -0.126 0.000 1.008 104 L CA -0.718 54.037 54.840 -0.142 0.000 0.846 104 L CB 1.355 43.363 42.059 -0.085 0.000 1.220 104 L HN 0.897 nan 8.230 nan 0.000 0.423 105 G N 1.092 109.840 108.800 -0.086 0.000 2.178 105 G HA2 0.016 3.969 3.960 -0.011 0.000 0.244 105 G HA3 0.016 3.969 3.960 -0.011 0.000 0.244 105 G C 1.066 175.949 174.900 -0.028 0.000 1.213 105 G CA 0.271 45.340 45.100 -0.052 0.000 0.912 105 G HN 0.820 nan 8.290 nan 0.000 0.474 106 S N 0.667 116.360 115.700 -0.011 0.000 2.555 106 S HA -0.120 4.343 4.470 -0.011 0.000 0.230 106 S C 2.019 176.633 174.600 0.023 0.000 0.978 106 S CA 1.128 59.331 58.200 0.005 0.000 0.934 106 S CB -0.178 63.029 63.200 0.013 0.000 0.766 106 S HN 0.851 nan 8.310 nan 0.000 0.533 107 T N -1.314 113.266 114.554 0.045 0.000 3.100 107 T HA 0.208 4.551 4.350 -0.011 0.000 0.253 107 T C 0.697 175.437 174.700 0.066 0.000 1.118 107 T CA 0.252 62.398 62.100 0.077 0.000 1.058 107 T CB -0.144 68.833 68.868 0.182 0.000 0.953 107 T HN 0.312 nan 8.240 nan 0.000 0.515 108 S N -0.102 115.621 115.700 0.039 0.000 2.565 108 S HA 0.603 5.066 4.470 -0.011 0.000 0.290 108 S C 0.646 175.262 174.600 0.027 0.000 1.150 108 S CA -0.956 57.263 58.200 0.031 0.000 1.058 108 S CB 1.084 64.290 63.200 0.010 0.000 1.032 108 S HN 0.202 nan 8.310 nan 0.000 0.510 109 R N 2.076 122.602 120.500 0.043 0.000 2.561 109 R HA 0.181 4.514 4.340 -0.011 0.000 0.213 109 R C 1.520 177.881 176.300 0.102 0.000 0.885 109 R CA 0.588 56.721 56.100 0.055 0.000 1.002 109 R CB -0.872 29.453 30.300 0.042 0.000 1.432 109 R HN 0.636 nan 8.270 nan 0.000 0.651 110 T N 0.643 115.271 114.554 0.123 0.000 2.925 110 T HA 0.045 4.389 4.350 -0.011 0.000 0.245 110 T C 1.788 176.598 174.700 0.183 0.000 1.025 110 T CA 1.125 63.338 62.100 0.188 0.000 1.149 110 T CB -0.000 68.975 68.868 0.178 0.000 0.866 110 T HN 0.044 nan 8.240 nan 0.000 0.437 111 S N 1.856 117.662 115.700 0.178 0.000 2.400 111 S HA -0.125 4.338 4.470 -0.011 0.000 0.232 111 S C 2.435 177.065 174.600 0.050 0.000 1.025 111 S CA 1.374 59.646 58.200 0.120 0.000 0.993 111 S CB -0.580 62.632 63.200 0.019 0.000 0.808 111 S HN 0.521 nan 8.310 nan 0.000 0.478 112 V N 0.642 120.579 119.914 0.038 0.000 2.427 112 V HA -0.003 4.110 4.120 -0.011 0.000 0.248 112 V C 2.224 178.312 176.094 -0.009 0.000 1.051 112 V CA 1.708 64.003 62.300 -0.008 0.000 1.048 112 V CB -0.736 31.066 31.823 -0.036 0.000 0.666 112 V HN 0.216 nan 8.190 nan 0.000 0.456 113 R N 0.663 121.210 120.500 0.078 0.000 2.115 113 R HA 0.025 4.358 4.340 -0.011 0.000 0.226 113 R C 1.981 178.406 176.300 0.209 0.000 1.100 113 R CA 1.738 57.917 56.100 0.133 0.000 0.980 113 R CB -0.942 29.515 30.300 0.260 0.000 0.875 113 R HN 0.562 nan 8.270 nan 0.000 0.445 114 L N 0.058 121.408 121.223 0.212 0.000 2.056 114 L HA 0.125 4.458 4.340 -0.011 0.000 0.207 114 L C 2.033 178.960 176.870 0.095 0.000 1.078 114 L CA 2.089 57.024 54.840 0.158 0.000 0.749 114 L CB -0.928 41.002 42.059 -0.215 0.000 0.901 114 L HN 0.212 nan 8.230 nan 0.000 0.433 115 A N -0.826 122.020 122.820 0.042 0.000 1.883 115 A HA -0.278 4.035 4.320 -0.011 0.000 0.217 115 A C 2.180 179.790 177.584 0.043 0.000 1.186 115 A CA 2.002 54.059 52.037 0.034 0.000 0.624 115 A CB -0.657 18.360 19.000 0.029 0.000 0.822 115 A HN 0.669 nan 8.150 nan 0.000 0.444 116 Q N -1.152 118.650 119.800 0.003 0.000 2.084 116 Q HA -0.147 4.186 4.340 -0.011 0.000 0.202 116 Q C 2.087 178.115 176.000 0.047 0.000 0.978 116 Q CA 1.392 57.191 55.803 -0.007 0.000 0.844 116 Q CB -0.367 28.244 28.738 -0.211 0.000 0.898 116 Q HN 0.580 nan 8.270 nan 0.000 0.426 117 L N 0.606 121.881 121.223 0.086 0.000 2.083 117 L HA -0.159 4.175 4.340 -0.011 0.000 0.209 117 L C 1.848 178.707 176.870 -0.018 0.000 1.083 117 L CA 1.575 56.492 54.840 0.128 0.000 0.752 117 L CB -0.237 42.015 42.059 0.322 0.000 0.899 117 L HN 0.174 nan 8.230 nan 0.000 0.433 118 L N -1.125 120.064 121.223 -0.056 0.000 2.068 118 L HA -0.095 4.238 4.340 -0.011 0.000 0.204 118 L C 1.123 177.860 176.870 -0.221 0.000 1.076 118 L CA 0.455 55.136 54.840 -0.264 0.000 0.753 118 L CB -0.315 41.664 42.059 -0.134 0.000 0.910 118 L HN 0.093 nan 8.230 nan 0.000 0.439 119 L N 0.006 121.182 121.223 -0.079 0.000 2.437 119 L HA 0.048 4.381 4.340 -0.011 0.000 0.243 119 L C 0.777 177.644 176.870 -0.005 0.000 1.346 119 L CA 0.132 54.950 54.840 -0.037 0.000 1.233 119 L CB -0.101 41.991 42.059 0.055 0.000 1.436 119 L HN 0.205 nan 8.230 nan 0.000 0.416 120 S N -0.449 115.210 115.700 -0.068 0.000 6.541 120 S HA -0.064 4.399 4.470 -0.011 0.000 0.087 120 S C 1.179 175.741 174.600 -0.063 0.000 1.262 120 S CA -0.227 57.956 58.200 -0.028 0.000 1.323 120 S CB -0.085 63.127 63.200 0.019 0.000 1.739 120 S HN 0.441 nan 8.310 nan 0.000 0.531 121 E N 1.590 121.716 120.200 -0.123 0.000 2.299 121 E HA 0.241 4.584 4.350 -0.011 0.000 0.193 121 E C 0.967 177.427 176.600 -0.234 0.000 0.998 121 E CA 0.448 56.785 56.400 -0.104 0.000 0.851 121 E CB 0.076 29.783 29.700 0.013 0.000 0.795 121 E HN 0.479 nan 8.360 nan 0.000 0.492 128 D N 1.620 121.751 120.400 -0.447 0.000 2.861 128 D HA 0.196 4.829 4.640 -0.011 0.000 0.357 128 D C -0.869 175.262 176.300 -0.281 0.000 1.250 128 D CA -0.083 53.766 54.000 -0.251 0.000 0.802 128 D CB 0.111 40.788 40.800 -0.204 0.000 1.141 128 D HN 0.232 nan 8.370 nan 0.000 0.489 129 Y N 0.526 120.877 120.300 0.085 0.000 2.403 129 Y HA 0.489 5.032 4.550 -0.012 0.000 0.323 129 Y C 0.142 176.155 175.900 0.189 0.000 1.226 129 Y CA -0.939 57.222 58.100 0.102 0.000 1.235 129 Y CB 1.161 39.645 38.460 0.040 0.000 1.248 129 Y HN 0.085 nan 8.280 nan 0.000 0.489 130 Y N -2.306 118.107 120.300 0.188 0.000 2.592 130 Y HA 0.701 5.244 4.550 -0.012 0.000 0.334 130 Y C -1.525 174.432 175.900 0.094 0.000 1.136 130 Y CA -1.241 56.922 58.100 0.105 0.000 1.042 130 Y CB 1.206 39.701 38.460 0.058 0.000 1.325 130 Y HN 0.481 nan 8.280 nan 0.000 0.457 131 T N 3.435 118.033 114.554 0.074 0.000 2.823 131 T HA 0.662 5.006 4.350 -0.011 0.000 0.279 131 T C -0.760 173.954 174.700 0.024 0.000 0.998 131 T CA -0.319 61.752 62.100 -0.048 0.000 0.994 131 T CB 0.535 69.408 68.868 0.009 0.000 0.960 131 T HN 1.140 nan 8.240 nan 0.000 0.448 132 C N 2.142 121.409 119.300 -0.056 0.000 3.321 132 C HA 0.777 5.230 4.460 -0.011 0.000 0.329 132 C C -3.194 171.799 174.990 0.004 0.000 1.394 132 C CA -2.535 56.502 59.018 0.033 0.000 1.291 132 C CB 0.681 28.498 27.740 0.130 0.000 1.606 132 C HN 0.512 nan 8.230 nan 0.000 0.463 133 P HA 0.226 nan 4.420 nan 0.000 0.268 133 P C -2.395 174.913 177.300 0.014 0.000 1.205 133 P CA -0.361 62.754 63.100 0.026 0.000 0.771 133 P CB 0.201 31.924 31.700 0.037 0.000 0.858 134 P HA 0.051 nan 4.420 nan 0.000 0.259 134 P C -0.931 176.369 177.300 0.001 0.000 1.635 134 P CA 0.532 63.628 63.100 -0.006 0.000 1.199 134 P CB -0.289 31.404 31.700 -0.012 0.000 1.850 135 D N 2.635 123.038 120.400 0.006 0.000 2.469 135 D HA 0.105 4.738 4.640 -0.011 0.000 0.251 135 D C 0.982 177.287 176.300 0.009 0.000 1.173 135 D CA -0.631 53.376 54.000 0.012 0.000 0.882 135 D CB 0.932 41.744 40.800 0.021 0.000 1.129 135 D HN -0.023 nan 8.370 nan 0.000 0.549 136 L N 2.743 123.970 121.223 0.007 0.000 2.127 136 L HA -0.130 4.203 4.340 -0.011 0.000 0.211 136 L C 1.842 178.711 176.870 -0.002 0.000 1.089 136 L CA 1.263 56.107 54.840 0.007 0.000 0.757 136 L CB -0.172 41.900 42.059 0.021 0.000 0.899 136 L HN 0.468 nan 8.230 nan 0.000 0.434 137 S N -0.157 115.541 115.700 -0.002 0.000 2.368 137 S HA -0.207 4.256 4.470 -0.011 0.000 0.224 137 S C 1.926 176.517 174.600 -0.015 0.000 1.029 137 S CA 1.170 59.355 58.200 -0.024 0.000 0.988 137 S CB -0.152 63.041 63.200 -0.012 0.000 0.838 137 S HN 0.404 nan 8.310 nan 0.000 0.462 138 L N 0.578 121.806 121.223 0.009 0.000 2.201 138 L HA 0.160 4.494 4.340 -0.011 0.000 0.212 138 L C 0.466 177.364 176.870 0.046 0.000 1.105 138 L CA 1.015 55.871 54.840 0.026 0.000 0.775 138 L CB -0.190 41.895 42.059 0.043 0.000 0.913 138 L HN 0.560 nan 8.230 nan 0.000 0.440 143 A N 0.408 123.285 122.820 0.094 0.000 2.479 143 A HA 0.535 4.848 4.320 -0.011 0.000 0.296 143 A C -0.447 177.174 177.584 0.061 0.000 1.121 143 A CA -0.454 51.659 52.037 0.126 0.000 0.743 143 A CB 1.360 20.522 19.000 0.269 0.000 1.323 143 A HN -0.088 nan 8.150 nan 0.000 0.415 144 D N -0.069 120.358 120.400 0.045 0.000 2.213 144 D HA 0.393 5.026 4.640 -0.011 0.000 0.205 144 D C 0.712 177.026 176.300 0.023 0.000 0.961 144 D CA 2.009 56.021 54.000 0.019 0.000 0.853 144 D CB 0.382 41.184 40.800 0.003 0.000 0.967 144 D HN 0.832 nan 8.370 nan 0.000 0.496 145 A N -0.714 122.125 122.820 0.031 0.000 2.602 145 A HA 0.838 5.151 4.320 -0.011 0.000 0.290 145 A C -1.595 176.005 177.584 0.026 0.000 1.114 145 A CA -0.148 51.907 52.037 0.030 0.000 0.683 145 A CB 1.505 20.524 19.000 0.031 0.000 1.281 145 A HN 0.084 nan 8.150 nan 0.000 0.416 146 A N -0.535 122.298 122.820 0.021 0.000 2.606 146 A HA 0.699 5.012 4.320 -0.011 0.000 0.293 146 A C -1.521 176.065 177.584 0.004 0.000 1.082 146 A CA -0.404 51.631 52.037 -0.003 0.000 0.685 146 A CB 1.229 20.216 19.000 -0.022 0.000 1.284 146 A HN 1.588 nan 8.150 nan 0.000 0.408 147 V N 1.966 121.874 119.914 -0.011 0.000 2.370 147 V HA 0.570 4.683 4.120 -0.011 0.000 0.283 147 V C -0.328 175.741 176.094 -0.042 0.000 1.023 147 V CA -0.150 62.143 62.300 -0.013 0.000 0.857 147 V CB 0.813 32.634 31.823 -0.004 0.000 0.985 147 V HN 0.703 nan 8.190 nan 0.000 0.443 148 L N 6.045 127.234 121.223 -0.056 0.000 2.354 148 L HA 0.752 5.086 4.340 -0.011 0.000 0.264 148 L C -0.468 176.323 176.870 -0.131 0.000 1.008 148 L CA -0.709 54.079 54.840 -0.086 0.000 0.819 148 L CB 2.270 44.279 42.059 -0.083 0.000 1.339 148 L HN 0.686 nan 8.230 nan 0.000 0.420 149 I N -1.923 118.544 120.570 -0.173 0.000 3.264 149 I HA 0.970 5.133 4.170 -0.011 0.000 0.315 149 I C 0.460 176.326 176.117 -0.418 0.000 1.154 149 I CA -0.453 60.702 61.300 -0.241 0.000 0.962 149 I CB 1.932 39.830 38.000 -0.171 0.000 1.265 149 I HN 0.701 nan 8.210 nan 0.000 0.463 150 G N 2.181 110.685 108.800 -0.494 0.000 2.569 150 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.259 150 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.259 150 G C 0.067 174.574 174.900 -0.656 0.000 1.263 150 G CA 0.718 45.252 45.100 -0.943 0.000 0.928 150 G HN 0.859 nan 8.290 nan 0.000 0.572 151 D N 0.361 120.340 120.400 -0.703 0.000 2.144 151 D HA 0.094 4.727 4.640 -0.011 0.000 0.199 151 D C 2.748 178.956 176.300 -0.152 0.000 0.984 151 D CA 2.314 56.163 54.000 -0.252 0.000 0.834 151 D CB -0.719 40.062 40.800 -0.031 0.000 0.955 151 D HN 0.874 nan 8.370 nan 0.000 0.465 152 A N 0.901 123.585 122.820 -0.227 0.000 1.933 152 A HA -0.014 4.299 4.320 -0.011 0.000 0.218 152 A C 2.296 179.812 177.584 -0.113 0.000 1.175 152 A CA 2.064 54.029 52.037 -0.121 0.000 0.628 152 A CB -0.644 18.283 19.000 -0.121 0.000 0.814 152 A HN 0.241 nan 8.150 nan 0.000 0.444 153 A N -0.683 122.025 122.820 -0.186 0.000 1.898 153 A HA 0.043 4.356 4.320 -0.011 0.000 0.216 153 A C 2.115 179.601 177.584 -0.163 0.000 1.181 153 A CA 1.584 53.524 52.037 -0.162 0.000 0.620 153 A CB -0.552 18.328 19.000 -0.200 0.000 0.819 153 A HN 0.615 nan 8.150 nan 0.000 0.442 154 L N -0.222 120.857 121.223 -0.241 0.000 2.056 154 L HA -0.068 4.265 4.340 -0.011 0.000 0.207 154 L C 2.439 179.273 176.870 -0.061 0.000 1.078 154 L CA 2.205 56.843 54.840 -0.338 0.000 0.749 154 L CB -0.518 41.094 42.059 -0.745 0.000 0.901 154 L HN 0.458 nan 8.230 nan 0.000 0.433 155 R N -0.612 119.974 120.500 0.144 0.000 2.070 155 R HA -0.154 4.179 4.340 -0.011 0.000 0.233 155 R C 2.195 178.538 176.300 0.071 0.000 1.137 155 R CA 1.452 57.689 56.100 0.227 0.000 0.945 155 R CB -0.455 29.909 30.300 0.107 0.000 0.845 155 R HN 0.476 nan 8.270 nan 0.000 0.430 156 A N 0.962 123.792 122.820 0.016 0.000 1.940 156 A HA -0.225 4.088 4.320 -0.011 0.000 0.219 156 A C 1.909 179.488 177.584 -0.008 0.000 1.176 156 A CA 1.881 53.922 52.037 0.006 0.000 0.631 156 A CB -0.738 18.257 19.000 -0.008 0.000 0.814 156 A HN 0.464 nan 8.150 nan 0.000 0.446 157 N N -1.053 117.628 118.700 -0.032 0.000 2.250 157 N HA -0.058 4.676 4.740 -0.011 0.000 0.181 157 N C 1.566 177.056 175.510 -0.034 0.000 1.017 157 N CA 1.646 54.667 53.050 -0.049 0.000 0.866 157 N CB -0.177 38.259 38.487 -0.085 0.000 0.985 157 N HN 0.324 nan 8.380 nan 0.000 0.429 158 M N -0.784 118.816 119.600 -0.001 0.000 2.466 158 M HA 0.219 4.692 4.480 -0.011 0.000 0.265 158 M C 1.432 177.748 176.300 0.025 0.000 1.122 158 M CA 0.678 55.995 55.300 0.028 0.000 1.157 158 M CB -0.079 32.584 32.600 0.104 0.000 1.352 158 M HN 0.145 nan 8.290 nan 0.000 0.464 159 I N -1.142 119.440 120.570 0.020 0.000 3.623 159 I HA -0.004 4.159 4.170 -0.011 0.000 0.253 159 I C 1.516 177.579 176.117 -0.089 0.000 1.144 159 I CA 0.089 61.361 61.300 -0.047 0.000 1.461 159 I CB -0.164 37.787 38.000 -0.082 0.000 1.575 159 I HN 0.000 nan 8.210 nan 0.000 0.445 160 D N 1.784 122.153 120.400 -0.052 0.000 2.144 160 D HA -0.101 4.532 4.640 -0.011 0.000 0.200 160 D C 2.075 178.387 176.300 0.020 0.000 0.978 160 D CA 1.675 55.657 54.000 -0.030 0.000 0.833 160 D CB -0.378 40.474 40.800 0.087 0.000 0.961 160 D HN 0.427 nan 8.370 nan 0.000 0.470 161 G N 1.804 110.615 108.800 0.018 0.000 2.511 161 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.216 161 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.216 161 G C -0.699 174.200 174.900 -0.002 0.000 1.218 161 G CA 0.578 45.694 45.100 0.026 0.000 0.788 161 G HN 0.289 nan 8.290 nan 0.000 0.560 162 P HA -0.032 nan 4.420 nan 0.000 0.215 162 P C 1.960 179.199 177.300 -0.102 0.000 1.153 162 P CA 1.028 64.093 63.100 -0.059 0.000 0.853 162 P CB -0.066 31.598 31.700 -0.060 0.000 0.788 163 R N -2.071 118.307 120.500 -0.203 0.000 2.103 163 R HA -0.150 4.183 4.340 -0.011 0.000 0.242 163 R C 0.777 176.840 176.300 -0.394 0.000 1.142 163 R CA 1.382 57.256 56.100 -0.378 0.000 0.960 163 R CB -0.446 29.470 30.300 -0.639 0.000 0.858 163 R HN 0.290 nan 8.270 nan 0.000 0.439 164 Y N -2.087 118.201 120.300 -0.020 0.000 2.719 164 Y HA 0.432 4.978 4.550 -0.006 0.000 0.335 164 Y C 1.367 177.256 175.900 -0.017 0.000 1.198 164 Y CA -1.199 56.891 58.100 -0.017 0.000 1.274 164 Y CB 0.322 38.772 38.460 -0.015 0.000 1.500 164 Y HN -0.148 nan 8.280 nan 0.000 0.616 165 G N 0.922 109.832 108.800 0.185 0.000 4.294 165 G HA2 0.436 4.389 3.960 -0.011 0.000 0.301 165 G HA3 0.436 4.389 3.960 -0.011 0.000 0.301 165 G C -0.906 174.033 174.900 0.064 0.000 1.321 165 G CA -0.250 44.901 45.100 0.085 0.000 1.190 165 G HN 0.256 nan 8.290 nan 0.000 0.600 166 L N 1.207 122.476 121.223 0.077 0.000 2.280 166 L HA 0.361 4.695 4.340 -0.011 0.000 0.287 166 L C -0.584 176.291 176.870 0.008 0.000 1.023 166 L CA -1.122 53.746 54.840 0.047 0.000 0.819 166 L CB 1.443 43.543 42.059 0.068 0.000 1.212 166 L HN 0.072 nan 8.230 nan 0.000 0.420 167 D N 2.718 123.110 120.400 -0.013 0.000 2.362 167 D HA 0.274 4.908 4.640 -0.011 0.000 0.242 167 D C -0.322 175.898 176.300 -0.132 0.000 1.132 167 D CA 0.026 53.971 54.000 -0.092 0.000 0.907 167 D CB 2.562 43.311 40.800 -0.086 0.000 1.195 167 D HN 0.082 nan 8.370 nan 0.000 0.429 168 V N 2.731 122.494 119.914 -0.251 0.000 2.488 168 V HA 0.096 4.209 4.120 -0.011 0.000 0.293 168 V C -0.446 175.467 176.094 -0.302 0.000 1.027 168 V CA -0.759 61.426 62.300 -0.191 0.000 0.862 168 V CB 1.581 33.347 31.823 -0.096 0.000 1.008 168 V HN 0.479 nan 8.190 nan 0.000 0.428 169 H N 2.920 121.990 119.070 0.001 0.000 2.467 169 H HA 0.301 4.852 4.556 -0.010 0.000 0.326 169 H C -0.574 174.758 175.328 0.006 0.000 1.094 169 H CA -0.498 55.554 56.048 0.007 0.000 1.253 169 H CB 2.143 31.910 29.762 0.008 0.000 1.439 169 H HN 0.590 nan 8.280 nan 0.000 0.479 170 D N 3.930 124.396 120.400 0.109 0.000 2.336 170 D HA 0.011 4.644 4.640 -0.011 0.000 0.249 170 D C 1.271 177.635 176.300 0.108 0.000 1.213 170 D CA -0.188 53.859 54.000 0.079 0.000 0.870 170 D CB 0.884 41.728 40.800 0.073 0.000 1.076 170 D HN 0.522 nan 8.370 nan 0.000 0.483 171 L N 3.447 124.719 121.223 0.081 0.000 2.079 171 L HA -0.111 4.222 4.340 -0.011 0.000 0.210 171 L C 2.500 179.446 176.870 0.126 0.000 1.081 171 L CA 1.351 56.241 54.840 0.082 0.000 0.752 171 L CB -0.343 41.736 42.059 0.034 0.000 0.896 171 L HN 0.502 nan 8.230 nan 0.000 0.433 172 G N -0.448 108.457 108.800 0.174 0.000 2.422 172 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.218 172 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.218 172 G C 1.758 176.808 174.900 0.250 0.000 1.146 172 G CA 0.813 46.054 45.100 0.234 0.000 0.769 172 G HN 0.473 nan 8.290 nan 0.000 0.547 173 A N 0.460 123.395 122.820 0.191 0.000 1.897 173 A HA 0.213 4.526 4.320 -0.011 0.000 0.215 173 A C 2.415 180.107 177.584 0.180 0.000 1.181 173 A CA 0.955 53.094 52.037 0.170 0.000 0.620 173 A CB -0.348 18.730 19.000 0.130 0.000 0.821 173 A HN 0.327 nan 8.150 nan 0.000 0.443 174 L N -1.357 119.975 121.223 0.180 0.000 2.046 174 L HA -0.210 4.124 4.340 -0.011 0.000 0.208 174 L C 2.658 179.685 176.870 0.261 0.000 1.077 174 L CA 1.577 56.519 54.840 0.169 0.000 0.747 174 L CB -0.518 41.611 42.059 0.115 0.000 0.896 174 L HN 0.826 nan 8.230 nan 0.000 0.432 175 W N 1.820 123.196 121.300 0.126 0.000 2.388 175 W HA -0.231 4.422 4.660 -0.012 0.000 0.294 175 W C 2.357 179.005 176.519 0.215 0.000 1.212 175 W CA 1.512 58.985 57.345 0.213 0.000 1.271 175 W CB 0.029 29.519 29.460 0.051 0.000 1.126 175 W HN 0.079 nan 8.180 nan 0.000 0.535 176 K N 1.122 121.658 120.400 0.227 0.000 2.057 176 K HA -0.185 4.128 4.320 -0.011 0.000 0.206 176 K C 1.902 178.522 176.600 0.033 0.000 1.050 176 K CA 2.197 58.546 56.287 0.103 0.000 0.935 176 K CB -0.586 32.019 32.500 0.175 0.000 0.715 176 K HN 0.166 nan 8.250 nan 0.000 0.439 177 E N -1.139 119.117 120.200 0.093 0.000 2.072 177 E HA -0.191 4.153 4.350 -0.011 0.000 0.191 177 E C 1.642 178.306 176.600 0.107 0.000 0.985 177 E CA 1.170 57.623 56.400 0.088 0.000 0.801 177 E CB -0.305 29.458 29.700 0.106 0.000 0.750 177 E HN 0.422 nan 8.360 nan 0.000 0.452 178 W N 0.763 121.994 121.300 -0.116 0.000 2.409 178 W HA -0.077 4.576 4.660 -0.012 0.000 0.299 178 W C 2.128 178.495 176.519 -0.252 0.000 1.203 178 W CA 1.713 58.963 57.345 -0.158 0.000 1.298 178 W CB -0.124 29.253 29.460 -0.139 0.000 1.127 178 W HN -0.137 nan 8.180 nan 0.000 0.528 179 T N -1.620 112.657 114.554 -0.462 0.000 3.043 179 T HA 0.260 4.603 4.350 -0.011 0.000 0.272 179 T C 1.279 175.751 174.700 -0.381 0.000 0.990 179 T CA 0.840 62.544 62.100 -0.661 0.000 0.897 179 T CB -0.622 67.565 68.868 -1.135 0.000 1.111 179 T HN 0.353 nan 8.240 nan 0.000 0.529 180 G N 1.711 110.371 108.800 -0.233 0.000 2.168 180 G HA2 -0.212 3.741 3.960 -0.011 0.000 0.257 180 G HA3 -0.212 3.741 3.960 -0.011 0.000 0.257 180 G C -0.061 174.805 174.900 -0.057 0.000 0.997 180 G CA 0.848 45.886 45.100 -0.104 0.000 0.708 180 G HN 0.585 nan 8.290 nan 0.000 0.520 181 L N 0.504 121.681 121.223 -0.076 0.000 2.313 181 L HA 0.643 4.976 4.340 -0.011 0.000 0.268 181 L C -1.534 175.535 176.870 0.332 0.000 1.010 181 L CA -2.633 52.276 54.840 0.115 0.000 0.814 181 L CB 2.032 44.197 42.059 0.177 0.000 1.304 181 L HN -0.083 nan 8.230 nan 0.000 0.441 182 P HA 0.279 nan 4.420 nan 0.000 0.302 182 P C -1.417 176.119 177.300 0.394 0.000 1.307 182 P CA -0.209 63.078 63.100 0.311 0.000 0.754 182 P CB 1.161 32.968 31.700 0.179 0.000 1.298 183 F N -1.563 118.369 119.950 -0.031 0.000 2.619 183 F HA 0.412 4.933 4.527 -0.011 0.000 0.308 183 F C -1.414 174.110 175.800 -0.460 0.000 1.097 183 F CA -0.714 57.031 58.000 -0.426 0.000 0.953 183 F CB 1.859 40.363 39.000 -0.826 0.000 1.287 183 F HN -0.083 nan 8.300 nan 0.000 0.446 184 V N 6.110 125.393 119.914 -1.053 0.000 2.444 184 V HA 0.257 4.371 4.120 -0.011 0.000 0.294 184 V C -0.199 175.381 176.094 -0.856 0.000 1.022 184 V CA -0.158 61.731 62.300 -0.684 0.000 0.850 184 V CB 1.403 32.912 31.823 -0.522 0.000 0.992 184 V HN 0.814 nan 8.190 nan 0.000 0.426 185 F N 2.534 122.336 119.950 -0.246 0.000 2.446 185 F HA 0.613 5.133 4.527 -0.011 0.000 0.292 185 F C 1.145 176.783 175.800 -0.269 0.000 1.096 185 F CA 0.774 58.681 58.000 -0.155 0.000 1.438 185 F CB 0.361 39.320 39.000 -0.067 0.000 1.107 185 F HN 0.582 nan 8.300 nan 0.000 0.546 186 A N -0.379 122.307 122.820 -0.224 0.000 2.612 186 A HA 0.697 5.010 4.320 -0.011 0.000 0.293 186 A C -1.186 176.052 177.584 -0.576 0.000 1.075 186 A CA -0.470 51.334 52.037 -0.390 0.000 0.680 186 A CB 1.014 19.770 19.000 -0.406 0.000 1.279 186 A HN 0.051 nan 8.150 nan 0.000 0.411 187 V N -2.803 116.707 119.914 -0.674 0.000 3.155 187 V HA 0.798 4.911 4.120 -0.011 0.000 0.313 187 V C -0.716 174.984 176.094 -0.656 0.000 1.162 187 V CA -1.159 60.717 62.300 -0.707 0.000 1.048 187 V CB 1.805 33.056 31.823 -0.954 0.000 1.092 187 V HN 0.895 nan 8.190 nan 0.000 0.447 188 W N 0.525 121.488 121.300 -0.562 0.000 2.496 188 W HA 0.830 5.482 4.660 -0.012 0.000 0.327 188 W C -0.074 175.967 176.519 -0.797 0.000 1.086 188 W CA -0.004 56.948 57.345 -0.655 0.000 1.222 188 W CB 2.239 31.271 29.460 -0.713 0.000 1.304 188 W HN 1.097 nan 8.180 nan 0.000 0.547 189 A N 1.666 124.117 122.820 -0.616 0.000 2.587 189 A HA 0.865 5.178 4.320 -0.011 0.000 0.293 189 A C -1.666 175.668 177.584 -0.417 0.000 1.087 189 A CA -0.666 51.094 52.037 -0.462 0.000 0.692 189 A CB 1.335 20.343 19.000 0.012 0.000 1.291 189 A HN 0.623 nan 8.150 nan 0.000 0.407 190 A N 0.743 123.467 122.820 -0.160 0.000 2.355 190 A HA 0.753 5.067 4.320 -0.011 0.000 0.324 190 A C 0.018 177.643 177.584 0.067 0.000 1.117 190 A CA -0.715 51.336 52.037 0.023 0.000 0.785 190 A CB 0.716 19.887 19.000 0.284 0.000 1.254 190 A HN 0.829 nan 8.150 nan 0.000 0.453 191 R N 0.293 120.832 120.500 0.065 0.000 2.623 191 R HA 0.070 4.403 4.340 -0.011 0.000 0.271 191 R C 1.359 177.722 176.300 0.105 0.000 1.043 191 R CA -0.063 56.072 56.100 0.057 0.000 1.083 191 R CB 0.461 30.796 30.300 0.058 0.000 0.974 191 R HN 0.851 nan 8.270 nan 0.000 0.436 192 R N 2.313 122.848 120.500 0.058 0.000 2.096 192 R HA -0.221 4.112 4.340 -0.011 0.000 0.240 192 R C 1.001 177.343 176.300 0.071 0.000 1.139 192 R CA 2.232 58.367 56.100 0.059 0.000 0.952 192 R CB -0.258 30.054 30.300 0.020 0.000 0.854 192 R HN 0.682 nan 8.270 nan 0.000 0.436 193 D N -1.006 119.435 120.400 0.068 0.000 2.104 193 D HA -0.210 4.423 4.640 -0.011 0.000 0.194 193 D C 1.721 178.075 176.300 0.090 0.000 0.994 193 D CA 1.490 55.530 54.000 0.066 0.000 0.830 193 D CB -0.399 40.438 40.800 0.061 0.000 0.959 193 D HN 0.304 nan 8.370 nan 0.000 0.452 194 Y N 1.684 122.002 120.300 0.030 0.000 2.181 194 Y HA -0.171 4.372 4.550 -0.011 0.000 0.288 194 Y C 2.300 178.236 175.900 0.060 0.000 1.146 194 Y CA 1.577 59.703 58.100 0.043 0.000 1.164 194 Y CB -0.286 38.201 38.460 0.046 0.000 0.982 194 Y HN -0.063 nan 8.280 nan 0.000 0.515 195 A N 0.040 122.950 122.820 0.149 0.000 1.972 195 A HA -0.192 4.121 4.320 -0.011 0.000 0.219 195 A C 2.031 179.612 177.584 -0.005 0.000 1.169 195 A CA 1.971 54.066 52.037 0.097 0.000 0.635 195 A CB -0.548 18.547 19.000 0.159 0.000 0.810 195 A HN 0.657 nan 8.150 nan 0.000 0.446 196 E N -1.134 119.060 120.200 -0.011 0.000 2.170 196 E HA -0.074 4.269 4.350 -0.011 0.000 0.191 196 E C 2.184 178.745 176.600 -0.065 0.000 0.981 196 E CA 0.544 56.930 56.400 -0.024 0.000 0.830 196 E CB -0.035 29.663 29.700 -0.003 0.000 0.775 196 E HN 0.323 nan 8.360 nan 0.000 0.470 197 R N 0.827 121.261 120.500 -0.110 0.000 2.119 197 R HA 0.058 4.391 4.340 -0.011 0.000 0.222 197 R C 0.480 176.651 176.300 -0.215 0.000 1.088 197 R CA 0.816 56.833 56.100 -0.138 0.000 0.984 197 R CB 0.335 30.560 30.300 -0.124 0.000 0.884 197 R HN -0.021 nan 8.270 nan 0.000 0.447 198 E N -0.659 119.323 120.200 -0.364 0.000 3.651 198 E HA 0.196 4.539 4.350 -0.011 0.000 0.220 198 E C -2.227 174.247 176.600 -0.210 0.000 1.222 198 E CA -1.528 54.654 56.400 -0.364 0.000 1.114 198 E CB 1.469 30.736 29.700 -0.721 0.000 1.278 198 E HN 0.028 nan 8.360 nan 0.000 0.412 199 P HA -0.128 nan 4.420 nan 0.000 0.217 199 P C 1.559 178.862 177.300 0.004 0.000 1.150 199 P CA 0.684 63.768 63.100 -0.026 0.000 0.832 199 P CB 0.481 32.171 31.700 -0.017 0.000 0.787 200 V N -0.504 119.408 119.914 -0.005 0.000 2.323 200 V HA -0.194 3.919 4.120 -0.011 0.000 0.244 200 V C 2.336 178.461 176.094 0.052 0.000 1.041 200 V CA 1.534 63.845 62.300 0.019 0.000 1.025 200 V CB -1.024 30.805 31.823 0.009 0.000 0.656 200 V HN 0.036 nan 8.190 nan 0.000 0.451 201 I N 0.162 120.770 120.570 0.063 0.000 2.226 201 I HA -0.235 3.928 4.170 -0.011 0.000 0.245 201 I C 2.570 178.814 176.117 0.211 0.000 1.100 201 I CA 1.827 63.212 61.300 0.142 0.000 1.374 201 I CB -0.717 37.393 38.000 0.184 0.000 1.057 201 I HN 0.321 nan 8.210 nan 0.000 0.413 202 T N 0.312 114.993 114.554 0.213 0.000 2.684 202 T HA -0.239 4.104 4.350 -0.011 0.000 0.267 202 T C 2.039 176.837 174.700 0.164 0.000 1.036 202 T CA 1.400 63.674 62.100 0.291 0.000 1.148 202 T CB -0.312 68.716 68.868 0.267 0.000 0.863 202 T HN 0.299 nan 8.240 nan 0.000 0.436 203 R N 1.343 121.900 120.500 0.096 0.000 2.073 203 R HA -0.140 4.193 4.340 -0.011 0.000 0.234 203 R C 2.504 178.832 176.300 0.047 0.000 1.134 203 R CA 1.869 58.001 56.100 0.053 0.000 0.952 203 R CB -0.143 30.182 30.300 0.041 0.000 0.850 203 R HN 0.520 nan 8.270 nan 0.000 0.433 204 K N -0.486 119.956 120.400 0.072 0.000 2.211 204 K HA -0.033 4.280 4.320 -0.011 0.000 0.203 204 K C 1.790 178.463 176.600 0.121 0.000 1.050 204 K CA 1.330 57.654 56.287 0.063 0.000 0.945 204 K CB -0.121 32.416 32.500 0.062 0.000 0.732 204 K HN -0.001 nan 8.250 nan 0.000 0.451 205 V N 2.108 122.160 119.914 0.230 0.000 2.295 205 V HA -0.274 3.839 4.120 -0.011 0.000 0.246 205 V C 2.628 178.965 176.094 0.405 0.000 1.049 205 V CA 2.167 64.716 62.300 0.414 0.000 1.024 205 V CB -0.828 31.286 31.823 0.484 0.000 0.648 205 V HN 0.575 nan 8.190 nan 0.000 0.447 206 H N 0.212 119.253 119.070 -0.048 0.000 2.352 206 H HA -0.211 4.338 4.556 -0.012 0.000 0.299 206 H C 2.315 177.597 175.328 -0.076 0.000 1.097 206 H CA 2.076 57.867 56.048 -0.428 0.000 1.311 206 H CB 0.216 29.384 29.762 -0.989 0.000 1.377 206 H HN 0.555 nan 8.280 nan 0.000 0.504 207 E N 0.188 120.234 120.200 -0.256 0.000 2.106 207 E HA -0.094 4.249 4.350 -0.011 0.000 0.192 207 E C 2.426 178.946 176.600 -0.134 0.000 0.984 207 E CA 0.604 56.834 56.400 -0.283 0.000 0.806 207 E CB -0.010 29.583 29.700 -0.179 0.000 0.750 207 E HN 0.555 nan 8.360 nan 0.000 0.458 208 A N 0.653 123.443 122.820 -0.050 0.000 1.930 208 A HA -0.149 4.165 4.320 -0.011 0.000 0.217 208 A C 1.864 179.379 177.584 -0.115 0.000 1.175 208 A CA 0.948 52.919 52.037 -0.109 0.000 0.627 208 A CB -0.690 18.219 19.000 -0.152 0.000 0.815 208 A HN 0.178 nan 8.150 nan 0.000 0.443 209 F N 0.184 120.138 119.950 0.006 0.000 2.102 209 F HA -0.156 4.363 4.527 -0.012 0.000 0.298 209 F C 2.162 177.902 175.800 -0.100 0.000 1.105 209 F CA 1.559 59.542 58.000 -0.028 0.000 1.239 209 F CB -0.234 38.753 39.000 -0.021 0.000 0.991 209 F HN 0.116 nan 8.300 nan 0.000 0.474 210 L N -0.756 120.503 121.223 0.060 0.000 2.046 210 L HA -0.212 4.121 4.340 -0.011 0.000 0.208 210 L C 2.714 179.565 176.870 -0.032 0.000 1.077 210 L CA 1.158 55.993 54.840 -0.008 0.000 0.747 210 L CB -1.169 40.829 42.059 -0.101 0.000 0.896 210 L HN 0.120 nan 8.230 nan 0.000 0.432 211 A N -0.622 122.157 122.820 -0.068 0.000 1.930 211 A HA -0.162 4.151 4.320 -0.011 0.000 0.217 211 A C 2.522 180.056 177.584 -0.082 0.000 1.175 211 A CA 1.954 53.944 52.037 -0.079 0.000 0.627 211 A CB -0.511 18.427 19.000 -0.103 0.000 0.815 211 A HN 0.356 nan 8.150 nan 0.000 0.443 212 S N -0.783 114.856 115.700 -0.102 0.000 2.368 212 S HA -0.127 4.336 4.470 -0.011 0.000 0.224 212 S C 2.200 176.768 174.600 -0.053 0.000 1.029 212 S CA 1.104 59.234 58.200 -0.116 0.000 0.988 212 S CB -0.338 62.752 63.200 -0.183 0.000 0.838 212 S HN 0.589 nan 8.310 nan 0.000 0.462 213 R N 2.079 122.566 120.500 -0.022 0.000 2.073 213 R HA -0.039 4.295 4.340 -0.011 0.000 0.234 213 R C 1.516 177.796 176.300 -0.034 0.000 1.134 213 R CA 1.442 57.525 56.100 -0.029 0.000 0.952 213 R CB -1.053 29.259 30.300 0.019 0.000 0.850 213 R HN 0.330 nan 8.270 nan 0.000 0.433 214 N N 1.345 120.035 118.700 -0.017 0.000 2.104 214 N HA -0.195 4.538 4.740 -0.011 0.000 0.190 214 N C 1.766 177.271 175.510 -0.008 0.000 1.024 214 N CA 1.098 54.142 53.050 -0.011 0.000 0.853 214 N CB -0.528 37.952 38.487 -0.013 0.000 1.008 214 N HN 0.154 nan 8.380 nan 0.000 0.424 215 L N 1.418 122.635 121.223 -0.009 0.000 2.046 215 L HA -0.121 4.212 4.340 -0.011 0.000 0.208 215 L C 2.333 179.248 176.870 0.074 0.000 1.077 215 L CA 1.603 56.457 54.840 0.023 0.000 0.747 215 L CB -1.032 41.025 42.059 -0.004 0.000 0.896 215 L HN 0.265 nan 8.230 nan 0.000 0.432 216 S N -1.275 114.458 115.700 0.055 0.000 2.419 216 S HA -0.172 4.291 4.470 -0.011 0.000 0.233 216 S C 2.002 176.565 174.600 -0.062 0.000 1.016 216 S CA 1.344 59.564 58.200 0.034 0.000 0.974 216 S CB -0.832 62.336 63.200 -0.053 0.000 0.786 216 S HN 0.516 nan 8.310 nan 0.000 0.492 217 L N 1.765 122.956 121.223 -0.053 0.000 2.109 217 L HA -0.049 4.284 4.340 -0.011 0.000 0.207 217 L C 2.971 179.830 176.870 -0.019 0.000 1.086 217 L CA 1.740 56.552 54.840 -0.047 0.000 0.760 217 L CB -0.656 41.390 42.059 -0.022 0.000 0.910 217 L HN 0.603 nan 8.230 nan 0.000 0.437 218 E N 0.210 120.412 120.200 0.002 0.000 2.299 218 E HA -0.135 4.208 4.350 -0.011 0.000 0.193 218 E C 0.842 177.451 176.600 0.016 0.000 0.998 218 E CA 0.605 57.013 56.400 0.013 0.000 0.851 218 E CB 0.015 29.728 29.700 0.022 0.000 0.795 218 E HN 0.549 nan 8.360 nan 0.000 0.492 219 E N 0.971 121.184 120.200 0.022 0.000 2.569 219 E HA 0.068 4.411 4.350 -0.011 0.000 0.205 219 E C 1.382 177.886 176.600 -0.161 0.000 1.006 219 E CA -0.148 56.251 56.400 -0.001 0.000 0.985 219 E CB 1.152 30.966 29.700 0.191 0.000 1.060 219 E HN 0.046 nan 8.360 nan 0.000 0.460 220 V N 1.370 121.212 119.914 -0.121 0.000 2.380 220 V HA -0.357 3.757 4.120 -0.011 0.000 0.251 220 V C 1.590 177.624 176.094 -0.100 0.000 1.063 220 V CA 2.332 64.549 62.300 -0.138 0.000 1.055 220 V CB 0.009 31.806 31.823 -0.042 0.000 0.657 220 V HN 0.259 nan 8.190 nan 0.000 0.455 221 E N 0.045 120.200 120.200 -0.075 0.000 2.077 221 E HA -0.221 4.122 4.350 -0.011 0.000 0.193 221 E C 2.237 178.767 176.600 -0.118 0.000 0.989 221 E CA 1.597 57.964 56.400 -0.054 0.000 0.800 221 E CB -0.293 29.386 29.700 -0.034 0.000 0.746 221 E HN 0.599 nan 8.360 nan 0.000 0.452 222 K N 0.329 120.596 120.400 -0.223 0.000 2.148 222 K HA -0.054 4.259 4.320 -0.011 0.000 0.204 222 K C 2.103 178.378 176.600 -0.541 0.000 1.050 222 K CA 0.988 57.071 56.287 -0.340 0.000 0.942 222 K CB -0.038 32.230 32.500 -0.387 0.000 0.724 222 K HN -0.003 nan 8.250 nan 0.000 0.446 223 V N 1.429 120.940 119.914 -0.672 0.000 2.295 223 V HA -0.250 3.863 4.120 -0.011 0.000 0.246 223 V C 2.363 178.421 176.094 -0.059 0.000 1.049 223 V CA 2.106 64.060 62.300 -0.576 0.000 1.024 223 V CB -0.657 30.794 31.823 -0.621 0.000 0.648 223 V HN 0.341 nan 8.190 nan 0.000 0.447 224 A N -0.435 122.458 122.820 0.122 0.000 1.930 224 A HA -0.255 4.059 4.320 -0.011 0.000 0.217 224 A C 2.292 179.916 177.584 0.067 0.000 1.175 224 A CA 1.882 54.053 52.037 0.222 0.000 0.627 224 A CB -0.491 18.597 19.000 0.146 0.000 0.815 224 A HN 0.638 nan 8.150 nan 0.000 0.443 225 E N -0.450 119.743 120.200 -0.010 0.000 2.077 225 E HA -0.288 4.055 4.350 -0.011 0.000 0.193 225 E C 2.200 178.786 176.600 -0.024 0.000 0.989 225 E CA 1.481 57.863 56.400 -0.029 0.000 0.800 225 E CB -0.186 29.485 29.700 -0.048 0.000 0.746 225 E HN 0.777 nan 8.360 nan 0.000 0.452 226 Q N -0.066 119.726 119.800 -0.015 0.000 2.046 226 Q HA -0.151 4.182 4.340 -0.011 0.000 0.200 226 Q C 2.101 178.178 176.000 0.128 0.000 0.975 226 Q CA 1.460 57.300 55.803 0.062 0.000 0.836 226 Q CB -0.212 28.590 28.738 0.106 0.000 0.896 226 Q HN 0.330 nan 8.270 nan 0.000 0.428 227 A N 0.840 123.772 122.820 0.187 0.000 1.933 227 A HA -0.102 4.211 4.320 -0.011 0.000 0.218 227 A C 2.277 179.960 177.584 0.166 0.000 1.175 227 A CA 1.569 53.775 52.037 0.281 0.000 0.628 227 A CB -0.963 18.250 19.000 0.355 0.000 0.814 227 A HN 0.566 nan 8.150 nan 0.000 0.444 228 A N -0.273 122.587 122.820 0.067 0.000 2.076 228 A HA -0.179 4.134 4.320 -0.011 0.000 0.220 228 A C 2.152 179.660 177.584 -0.127 0.000 1.160 228 A CA 1.430 53.466 52.037 -0.001 0.000 0.653 228 A CB -0.482 18.506 19.000 -0.020 0.000 0.801 228 A HN 0.577 nan 8.150 nan 0.000 0.455 229 R N -2.103 118.216 120.500 -0.302 0.000 2.148 229 R HA -0.134 4.200 4.340 -0.011 0.000 0.223 229 R C 1.254 177.053 176.300 -0.834 0.000 1.088 229 R CA 1.519 57.195 56.100 -0.708 0.000 0.985 229 R CB -0.165 29.469 30.300 -1.110 0.000 0.880 229 R HN 0.852 nan 8.270 nan 0.000 0.451 230 W N -0.039 121.298 121.300 0.061 0.000 2.865 230 W HA 0.209 4.864 4.660 -0.008 0.000 0.300 230 W C 0.430 176.979 176.519 0.050 0.000 1.096 230 W CA -0.692 56.687 57.345 0.056 0.000 1.524 230 W CB 0.576 30.079 29.460 0.073 0.000 0.991 230 W HN -0.231 nan 8.180 nan 0.000 0.571 231 E N 0.455 120.793 120.200 0.230 0.000 2.250 231 E HA 0.367 4.710 4.350 -0.011 0.000 0.265 231 E C 0.822 177.424 176.600 0.004 0.000 1.033 231 E CA -0.126 56.371 56.400 0.162 0.000 0.888 231 E CB 1.312 31.178 29.700 0.277 0.000 1.151 231 E HN -0.068 nan 8.360 nan 0.000 0.412 232 A N 1.019 123.728 122.820 -0.185 0.000 2.206 232 A HA 0.048 4.361 4.320 -0.011 0.000 0.211 232 A C 0.163 177.450 177.584 -0.495 0.000 1.158 232 A CA 0.500 52.306 52.037 -0.384 0.000 0.761 232 A CB -0.374 18.306 19.000 -0.532 0.000 0.801 232 A HN 0.336 nan 8.150 nan 0.000 0.473 233 F N 0.843 120.768 119.950 -0.042 0.000 2.422 233 F HA 0.418 4.936 4.527 -0.014 0.000 0.333 233 F C 0.471 176.231 175.800 -0.067 0.000 1.095 233 F CA -1.736 56.221 58.000 -0.072 0.000 1.038 233 F CB 0.887 39.823 39.000 -0.106 0.000 1.156 233 F HN 0.231 nan 8.300 nan 0.000 0.483 234 D N 0.088 120.549 120.400 0.101 0.000 2.371 234 D HA 0.042 4.675 4.640 -0.011 0.000 0.242 234 D C 1.002 177.315 176.300 0.022 0.000 1.218 234 D CA -0.418 53.600 54.000 0.031 0.000 0.945 234 D CB 0.504 41.306 40.800 0.003 0.000 1.137 234 D HN 0.726 nan 8.370 nan 0.000 0.464 235 E N -0.507 119.690 120.200 -0.005 0.000 2.058 235 E HA -0.272 4.072 4.350 -0.011 0.000 0.194 235 E C 0.966 177.548 176.600 -0.030 0.000 0.997 235 E CA 1.481 57.872 56.400 -0.015 0.000 0.801 235 E CB 0.025 29.713 29.700 -0.020 0.000 0.746 235 E HN 0.455 nan 8.360 nan 0.000 0.450 236 D N -0.410 119.975 120.400 -0.024 0.000 2.144 236 D HA -0.123 4.510 4.640 -0.011 0.000 0.199 236 D C 1.925 178.196 176.300 -0.047 0.000 0.984 236 D CA 1.483 55.466 54.000 -0.028 0.000 0.834 236 D CB -0.513 40.276 40.800 -0.018 0.000 0.955 236 D HN 0.188 nan 8.370 nan 0.000 0.465 237 T N 1.035 115.561 114.554 -0.046 0.000 2.777 237 T HA -0.039 4.304 4.350 -0.011 0.000 0.266 237 T C 2.225 176.814 174.700 -0.185 0.000 1.040 237 T CA 0.506 62.558 62.100 -0.080 0.000 1.141 237 T CB -0.189 68.667 68.868 -0.020 0.000 0.868 237 T HN 0.116 nan 8.240 nan 0.000 0.444 238 L N 0.727 121.815 121.223 -0.224 0.000 2.056 238 L HA -0.051 4.282 4.340 -0.011 0.000 0.207 238 L C 3.072 179.581 176.870 -0.602 0.000 1.078 238 L CA 1.210 55.737 54.840 -0.521 0.000 0.749 238 L CB -0.691 41.142 42.059 -0.378 0.000 0.901 238 L HN 0.232 nan 8.230 nan 0.000 0.433 239 A N 0.155 122.844 122.820 -0.218 0.000 1.902 239 A HA -0.260 4.053 4.320 -0.011 0.000 0.217 239 A C 2.396 179.956 177.584 -0.039 0.000 1.181 239 A CA 2.024 54.031 52.037 -0.051 0.000 0.623 239 A CB -0.458 18.540 19.000 -0.003 0.000 0.818 239 A HN 0.345 nan 8.150 nan 0.000 0.443 240 K N -1.703 118.662 120.400 -0.058 0.000 2.002 240 K HA -0.231 4.082 4.320 -0.011 0.000 0.209 240 K C 1.997 178.607 176.600 0.017 0.000 1.048 240 K CA 1.896 58.175 56.287 -0.012 0.000 0.930 240 K CB -0.476 32.014 32.500 -0.016 0.000 0.714 240 K HN 0.457 nan 8.250 nan 0.000 0.438 241 Y N 0.777 120.950 120.300 -0.212 0.000 2.128 241 Y HA -0.247 4.296 4.550 -0.011 0.000 0.284 241 Y C 1.753 177.649 175.900 -0.008 0.000 1.154 241 Y CA 1.686 59.669 58.100 -0.195 0.000 1.149 241 Y CB -0.527 37.694 38.460 -0.400 0.000 0.976 241 Y HN 0.055 nan 8.280 nan 0.000 0.505 242 F N 0.155 120.026 119.950 -0.132 0.000 2.216 242 F HA -0.146 4.376 4.527 -0.008 0.000 0.300 242 F C 2.688 178.404 175.800 -0.140 0.000 1.085 242 F CA 1.678 59.547 58.000 -0.219 0.000 1.326 242 F CB -1.697 37.228 39.000 -0.124 0.000 1.027 242 F HN 0.212 nan 8.300 nan 0.000 0.497 243 T N -4.915 109.705 114.554 0.110 0.000 3.081 243 T HA -0.015 4.328 4.350 -0.011 0.000 0.255 243 T C 1.737 176.478 174.700 0.070 0.000 1.113 243 T CA 1.182 63.326 62.100 0.074 0.000 1.082 243 T CB -0.548 68.356 68.868 0.060 0.000 0.939 243 T HN 0.119 nan 8.240 nan 0.000 0.506 244 T N 1.951 116.540 114.554 0.058 0.000 2.937 244 T HA 0.318 4.661 4.350 -0.011 0.000 0.260 244 T C 0.760 175.519 174.700 0.098 0.000 1.051 244 T CA 0.065 62.212 62.100 0.079 0.000 1.141 244 T CB -0.328 68.597 68.868 0.094 0.000 0.879 244 T HN 0.346 nan 8.240 nan 0.000 0.459 245 L N 2.302 123.563 121.223 0.064 0.000 2.506 245 L HA 0.134 4.467 4.340 -0.011 0.000 0.281 245 L C 0.258 177.293 176.870 0.274 0.000 1.228 245 L CA 0.017 54.957 54.840 0.167 0.000 0.850 245 L CB 0.173 42.370 42.059 0.231 0.000 1.110 245 L HN 0.140 nan 8.230 nan 0.000 0.496 246 D N 1.711 122.278 120.400 0.279 0.000 2.471 246 D HA 0.208 4.841 4.640 -0.011 0.000 0.245 246 D C -0.204 176.259 176.300 0.271 0.000 1.116 246 D CA -0.384 53.775 54.000 0.265 0.000 0.853 246 D CB 1.092 41.997 40.800 0.175 0.000 1.123 246 D HN 0.208 nan 8.370 nan 0.000 0.540 247 F N 2.069 122.080 119.950 0.102 0.000 2.660 247 F HA 0.267 4.787 4.527 -0.012 0.000 0.302 247 F C 1.345 177.223 175.800 0.131 0.000 1.103 247 F CA -0.231 57.841 58.000 0.120 0.000 1.340 247 F CB 0.143 39.201 39.000 0.098 0.000 1.048 247 F HN 0.020 nan 8.300 nan 0.000 0.551 248 R N -0.109 120.535 120.500 0.240 0.000 2.615 248 R HA 0.279 4.612 4.340 -0.011 0.000 0.270 248 R C -1.013 175.455 176.300 0.281 0.000 1.081 248 R CA -0.071 56.159 56.100 0.217 0.000 1.154 248 R CB 0.549 30.947 30.300 0.163 0.000 1.063 248 R HN -0.015 nan 8.270 nan 0.000 0.519 249 F N 0.833 120.812 119.950 0.049 0.000 3.065 249 F HA 0.394 4.914 4.527 -0.012 0.000 0.383 249 F C -0.480 175.331 175.800 0.018 0.000 1.259 249 F CA -0.555 57.454 58.000 0.015 0.000 1.217 249 F CB 0.718 39.728 39.000 0.017 0.000 2.042 249 F HN 0.609 nan 8.300 nan 0.000 0.641 250 G N 1.010 109.743 108.800 -0.112 0.000 3.217 250 G HA2 0.538 4.491 3.960 -0.011 0.000 0.213 250 G HA3 0.538 4.491 3.960 -0.011 0.000 0.213 250 G C 0.695 175.468 174.900 -0.211 0.000 1.294 250 G CA -0.115 44.882 45.100 -0.172 0.000 0.987 250 G HN 0.514 nan 8.290 nan 0.000 0.584 251 A N 0.027 122.768 122.820 -0.132 0.000 1.908 251 A HA 0.042 4.356 4.320 -0.011 0.000 0.218 251 A C 0.362 177.907 177.584 -0.066 0.000 1.181 251 A CA 2.473 54.446 52.037 -0.106 0.000 0.627 251 A CB -1.339 17.623 19.000 -0.063 0.000 0.818 251 A HN 0.415 nan 8.150 nan 0.000 0.445 252 P HA -0.098 nan 4.420 nan 0.000 0.219 252 P C 1.226 178.538 177.300 0.019 0.000 1.150 252 P CA 1.223 64.326 63.100 0.006 0.000 0.814 252 P CB 0.023 31.739 31.700 0.026 0.000 0.787 253 Q N -1.093 118.715 119.800 0.013 0.000 2.096 253 Q HA -0.030 4.304 4.340 -0.011 0.000 0.197 253 Q C 1.983 178.004 176.000 0.035 0.000 0.964 253 Q CA 0.799 56.640 55.803 0.062 0.000 0.838 253 Q CB -1.253 27.603 28.738 0.197 0.000 0.906 253 Q HN 0.121 nan 8.270 nan 0.000 0.444 254 L N 1.065 122.231 121.223 -0.096 0.000 2.191 254 L HA -0.166 4.167 4.340 -0.011 0.000 0.212 254 L C 2.067 178.922 176.870 -0.026 0.000 1.103 254 L CA 1.743 56.517 54.840 -0.110 0.000 0.769 254 L CB -0.343 41.560 42.059 -0.260 0.000 0.908 254 L HN 0.307 nan 8.230 nan 0.000 0.438 255 E N -0.749 119.443 120.200 -0.012 0.000 2.110 255 E HA -0.234 4.109 4.350 -0.011 0.000 0.193 255 E C 2.092 178.734 176.600 0.070 0.000 0.988 255 E CA 1.040 57.454 56.400 0.025 0.000 0.804 255 E CB -0.078 29.637 29.700 0.025 0.000 0.745 255 E HN 0.600 nan 8.360 nan 0.000 0.458 256 A N 0.521 123.382 122.820 0.068 0.000 1.902 256 A HA -0.128 4.186 4.320 -0.011 0.000 0.217 256 A C 2.399 179.985 177.584 0.004 0.000 1.181 256 A CA 1.375 53.475 52.037 0.105 0.000 0.623 256 A CB -0.659 18.345 19.000 0.007 0.000 0.818 256 A HN 0.221 nan 8.150 nan 0.000 0.443 257 V N -0.227 119.642 119.914 -0.076 0.000 2.343 257 V HA -0.234 3.879 4.120 -0.011 0.000 0.247 257 V C 2.762 178.908 176.094 0.085 0.000 1.051 257 V CA 2.500 64.765 62.300 -0.058 0.000 1.036 257 V CB -1.237 30.574 31.823 -0.020 0.000 0.654 257 V HN 0.614 nan 8.190 nan 0.000 0.451 258 T N -0.403 114.199 114.554 0.080 0.000 2.684 258 T HA -0.239 4.104 4.350 -0.011 0.000 0.267 258 T C 1.934 176.715 174.700 0.134 0.000 1.036 258 T CA 1.924 64.080 62.100 0.094 0.000 1.148 258 T CB -0.219 68.684 68.868 0.060 0.000 0.863 258 T HN 0.529 nan 8.240 nan 0.000 0.436 259 E N 0.534 120.839 120.200 0.174 0.000 2.106 259 E HA -0.060 4.283 4.350 -0.011 0.000 0.192 259 E C 1.734 178.543 176.600 0.348 0.000 0.984 259 E CA 0.768 57.302 56.400 0.224 0.000 0.806 259 E CB -0.480 29.366 29.700 0.244 0.000 0.750 259 E HN 0.466 nan 8.360 nan 0.000 0.458 260 F N 0.745 120.823 119.950 0.213 0.000 2.113 260 F HA 0.000 4.521 4.527 -0.011 0.000 0.297 260 F C 2.048 177.968 175.800 0.200 0.000 1.103 260 F CA 1.602 59.709 58.000 0.177 0.000 1.248 260 F CB -0.874 38.030 39.000 -0.159 0.000 0.999 260 F HN 0.103 nan 8.300 nan 0.000 0.475 261 A N 0.740 123.634 122.820 0.124 0.000 1.940 261 A HA -0.220 4.094 4.320 -0.011 0.000 0.219 261 A C 2.472 180.112 177.584 0.094 0.000 1.176 261 A CA 1.735 53.888 52.037 0.192 0.000 0.631 261 A CB -0.915 18.241 19.000 0.259 0.000 0.814 261 A HN 0.461 nan 8.150 nan 0.000 0.446 262 R N -0.323 120.224 120.500 0.079 0.000 2.081 262 R HA -0.123 4.210 4.340 -0.011 0.000 0.235 262 R C 2.267 178.564 176.300 -0.004 0.000 1.131 262 R CA 1.624 57.748 56.100 0.040 0.000 0.960 262 R CB -0.219 30.114 30.300 0.056 0.000 0.856 262 R HN 0.545 nan 8.270 nan 0.000 0.436 263 R N -0.130 120.379 120.500 0.015 0.000 2.153 263 R HA -0.033 4.300 4.340 -0.011 0.000 0.218 263 R C 2.000 178.259 176.300 -0.068 0.000 1.072 263 R CA 1.360 57.476 56.100 0.026 0.000 0.990 263 R CB 0.200 30.604 30.300 0.173 0.000 0.889 263 R HN 0.298 nan 8.270 nan 0.000 0.452 264 V N -4.270 115.503 119.914 -0.235 0.000 3.502 264 V HA 0.363 4.476 4.120 -0.011 0.000 0.288 264 V C 1.764 177.549 176.094 -0.515 0.000 1.461 264 V CA 0.615 62.722 62.300 -0.321 0.000 1.029 264 V CB 0.349 31.913 31.823 -0.432 0.000 0.843 264 V HN 0.147 nan 8.190 nan 0.000 0.438 265 G N 1.831 110.259 108.800 -0.621 0.000 2.553 265 G HA2 -0.179 3.774 3.960 -0.011 0.000 0.218 265 G HA3 -0.179 3.774 3.960 -0.011 0.000 0.218 265 G C -0.081 174.378 174.900 -0.735 0.000 1.195 265 G CA 1.785 46.200 45.100 -1.142 0.000 0.779 265 G HN 0.569 nan 8.290 nan 0.000 0.577 266 P HA -0.109 nan 4.420 nan 0.000 0.215 266 P C 2.182 179.353 177.300 -0.215 0.000 1.157 266 P CA 2.568 65.528 63.100 -0.233 0.000 0.874 266 P CB -0.326 31.289 31.700 -0.141 0.000 0.790 267 T N -6.498 107.931 114.554 -0.209 0.000 3.129 267 T HA 0.095 4.438 4.350 -0.011 0.000 0.251 267 T C 1.207 175.807 174.700 -0.167 0.000 1.117 267 T CA 0.806 62.817 62.100 -0.148 0.000 1.034 267 T CB -0.920 67.891 68.868 -0.096 0.000 0.968 267 T HN -0.019 nan 8.240 nan 0.000 0.526 268 T N 0.407 114.791 114.554 -0.284 0.000 2.971 268 T HA 0.492 4.835 4.350 -0.011 0.000 0.252 268 T C 1.422 176.021 174.700 -0.167 0.000 1.022 268 T CA 0.294 62.261 62.100 -0.222 0.000 0.980 268 T CB 0.332 69.055 68.868 -0.241 0.000 1.044 268 T HN 0.656 nan 8.240 nan 0.000 0.501 269 G N 2.094 110.740 108.800 -0.257 0.000 2.141 269 G HA2 -0.067 3.886 3.960 -0.011 0.000 0.164 269 G HA3 -0.067 3.886 3.960 -0.011 0.000 0.164 269 G C -0.186 174.718 174.900 0.007 0.000 1.009 269 G CA -0.200 44.846 45.100 -0.091 0.000 0.677 269 G HN 0.596 nan 8.290 nan 0.000 0.508 270 F N -2.263 117.664 119.950 -0.037 0.000 2.645 270 F HA 0.817 5.337 4.527 -0.012 0.000 0.310 270 F C -2.969 172.810 175.800 -0.034 0.000 1.102 270 F CA -3.405 54.574 58.000 -0.036 0.000 0.952 270 F CB 0.355 39.334 39.000 -0.036 0.000 1.326 270 F HN -0.058 nan 8.300 nan 0.000 0.456 271 P HA 0.163 nan 4.420 nan 0.000 0.262 271 P C 0.384 177.775 177.300 0.152 0.000 1.182 271 P CA 0.546 63.713 63.100 0.112 0.000 0.761 271 P CB 1.011 32.775 31.700 0.106 0.000 0.795 272 A N 3.970 126.803 122.820 0.021 0.000 2.076 272 A HA -0.168 4.145 4.320 -0.011 0.000 0.220 272 A C 1.268 178.905 177.584 0.089 0.000 1.160 272 A CA 1.814 53.865 52.037 0.022 0.000 0.653 272 A CB -0.710 18.274 19.000 -0.026 0.000 0.801 272 A HN 0.643 nan 8.150 nan 0.000 0.455 273 D N -0.775 119.676 120.400 0.085 0.000 2.538 273 D HA 0.142 4.775 4.640 -0.011 0.000 0.231 273 D C 0.271 176.624 176.300 0.087 0.000 1.229 273 D CA -0.331 53.714 54.000 0.075 0.000 0.828 273 D CB -0.802 40.025 40.800 0.045 0.000 1.035 273 D HN 0.100 nan 8.370 nan 0.000 0.495 274 V N 0.718 120.713 119.914 0.133 0.000 2.843 274 V HA -0.032 4.081 4.120 -0.011 0.000 0.305 274 V C 0.050 176.188 176.094 0.074 0.000 1.120 274 V CA 0.408 62.772 62.300 0.107 0.000 1.254 274 V CB 0.627 32.524 31.823 0.123 0.000 0.901 274 V HN 0.152 nan 8.190 nan 0.000 0.503 275 K N 4.966 125.399 120.400 0.056 0.000 2.182 275 K HA 0.534 4.848 4.320 -0.011 0.000 0.262 275 K C -1.106 175.548 176.600 0.090 0.000 0.957 275 K CA -0.453 55.870 56.287 0.060 0.000 0.842 275 K CB 1.865 34.391 32.500 0.043 0.000 1.099 275 K HN 0.511 nan 8.250 nan 0.000 0.438 276 V N 4.123 124.112 119.914 0.125 0.000 2.353 276 V HA 0.164 4.277 4.120 -0.011 0.000 0.264 276 V C -0.048 176.155 176.094 0.180 0.000 1.049 276 V CA -0.702 61.734 62.300 0.228 0.000 0.896 276 V CB 0.502 32.450 31.823 0.207 0.000 1.025 276 V HN 0.741 nan 8.190 nan 0.000 0.475 277 E N 5.260 125.579 120.200 0.199 0.000 2.299 277 E HA 0.324 4.667 4.350 -0.011 0.000 0.272 277 E C -0.790 175.915 176.600 0.176 0.000 1.043 277 E CA 0.167 56.653 56.400 0.144 0.000 0.895 277 E CB 0.480 30.244 29.700 0.107 0.000 1.011 277 E HN 0.594 nan 8.360 nan 0.000 0.432 278 L N 4.351 125.644 121.223 0.116 0.000 2.334 278 L HA 0.383 4.716 4.340 -0.011 0.000 0.275 278 L C -0.137 176.786 176.870 0.088 0.000 1.036 278 L CA -1.477 53.428 54.840 0.108 0.000 0.807 278 L CB 1.072 43.164 42.059 0.056 0.000 1.231 278 L HN 0.531 nan 8.230 nan 0.000 0.438 279 L N 3.354 124.629 121.223 0.087 0.000 2.455 279 L HA 0.158 4.492 4.340 -0.011 0.000 0.272 279 L C 0.109 176.991 176.870 0.020 0.000 1.174 279 L CA 0.390 55.262 54.840 0.054 0.000 0.869 279 L CB -0.024 42.036 42.059 0.002 0.000 1.130 279 L HN 0.415 nan 8.230 nan 0.000 0.474 280 K N 0.000 120.419 120.400 0.032 0.000 2.780 280 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 280 K CA 0.000 56.304 56.287 0.029 0.000 0.838 280 K CB 0.000 32.516 32.500 0.027 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543