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 6ldh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKDKLIGH LATSQEPRSY NKITVVGVGA VGMACAISIL MKDLADEVAL DATA SEQUENCE VDVMEDKLKG EMMDLQHGSL FLHTAKIVSG KDYSVSAGSK LVVITAGARQ DATA SEQUENCE QEGESRLNLV QRNVNIFKFI IPNIVKHSPD CIILVVSNPV DVLTYVAWKL DATA SEQUENCE SGLPMHRIIG SGCNLDSARF RYLMGERLGV HSCSCHGWVI GEHGDSVPSV DATA SEQUENCE WSGMNVASIK LHPLDGTNKD KQDWKKLHKD VVDSAYEVIK LKGYTSWAIG DATA SEQUENCE LSVADLAETI MKNLCRVHPV STMVKDFYGI KDNVFLSLPC VLNDHGISNI DATA SEQUENCE VKMKLKPNEE QQLQKSATTL WDIQKDLKF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N 0.460 115.020 114.554 0.010 0.000 2.863 2 T HA 0.429 4.806 4.350 0.044 0.000 0.285 2 T C 1.253 175.957 174.700 0.008 0.000 1.009 2 T CA -0.427 61.678 62.100 0.009 0.000 0.989 2 T CB 1.497 70.373 68.868 0.014 0.000 1.004 2 T HN 0.339 nan 8.240 nan 0.000 0.455 3 L N 3.043 124.269 121.223 0.005 0.000 2.012 3 L HA -0.118 4.249 4.340 0.044 0.000 0.210 3 L C 2.566 179.438 176.870 0.003 0.000 1.073 3 L CA 1.900 56.741 54.840 0.001 0.000 0.748 3 L CB -0.278 41.781 42.059 -0.001 0.000 0.891 3 L HN 0.708 nan 8.230 nan 0.000 0.431 4 K N -0.376 120.029 120.400 0.007 0.000 2.063 4 K HA -0.249 4.097 4.320 0.044 0.000 0.208 4 K C 1.673 178.284 176.600 0.019 0.000 1.048 4 K CA 2.077 58.372 56.287 0.013 0.000 0.928 4 K CB -0.090 32.422 32.500 0.020 0.000 0.713 4 K HN 0.335 nan 8.250 nan 0.000 0.442 5 D N 0.138 120.553 120.400 0.026 0.000 2.234 5 D HA -0.059 4.607 4.640 0.044 0.000 0.205 5 D C 1.522 177.829 176.300 0.013 0.000 0.962 5 D CA 0.878 54.901 54.000 0.037 0.000 0.855 5 D CB 0.229 41.055 40.800 0.043 0.000 0.951 5 D HN 0.249 nan 8.370 nan 0.000 0.500 6 K N -0.163 120.239 120.400 0.004 0.000 2.305 6 K HA -0.008 4.339 4.320 0.044 0.000 0.199 6 K C 1.726 178.316 176.600 -0.016 0.000 1.047 6 K CA 0.277 56.561 56.287 -0.004 0.000 0.976 6 K CB 0.380 32.879 32.500 -0.002 0.000 0.765 6 K HN 0.037 nan 8.250 nan 0.000 0.474 7 L N -0.048 121.164 121.223 -0.020 0.000 2.642 7 L HA 0.262 4.628 4.340 0.044 0.000 0.233 7 L C -0.376 176.465 176.870 -0.049 0.000 1.077 7 L CA 0.309 55.132 54.840 -0.029 0.000 0.879 7 L CB 0.820 42.869 42.059 -0.018 0.000 1.151 7 L HN -0.146 nan 8.230 nan 0.000 0.495 8 I N 1.094 121.626 120.570 -0.063 0.000 2.382 8 I HA 0.483 4.680 4.170 0.044 0.000 0.286 8 I C 0.669 176.613 176.117 -0.288 0.000 1.002 8 I CA -0.349 60.880 61.300 -0.118 0.000 1.135 8 I CB 0.518 38.481 38.000 -0.062 0.000 1.288 8 I HN 0.114 nan 8.210 nan 0.000 0.448 9 G N 6.103 114.678 108.800 -0.375 0.000 2.568 9 G HA2 0.604 4.590 3.960 0.044 0.000 0.293 9 G HA3 0.604 4.590 3.960 0.044 0.000 0.293 9 G C -0.612 173.694 174.900 -0.989 0.000 1.347 9 G CA -0.274 44.447 45.100 -0.631 0.000 1.039 9 G HN 0.646 nan 8.290 nan 0.000 0.523 10 H N -1.131 117.941 119.070 0.003 0.000 2.930 10 H HA 0.379 4.961 4.556 0.044 0.000 0.371 10 H C -1.151 174.179 175.328 0.004 0.000 1.169 10 H CA -0.713 55.338 56.048 0.004 0.000 1.157 10 H CB 2.018 31.782 29.762 0.004 0.000 1.789 10 H HN 0.240 nan 8.280 nan 0.000 0.547 11 L N 1.117 122.411 121.223 0.119 0.000 2.453 11 L HA 0.259 4.626 4.340 0.044 0.000 0.261 11 L C 1.555 178.477 176.870 0.087 0.000 1.179 11 L CA 0.142 55.026 54.840 0.072 0.000 0.813 11 L CB 0.755 42.842 42.059 0.047 0.000 1.110 11 L HN 0.919 nan 8.230 nan 0.000 0.466 12 A N 1.276 124.129 122.820 0.056 0.000 2.172 12 A HA 0.061 4.407 4.320 0.044 0.000 0.216 12 A C 0.785 178.388 177.584 0.031 0.000 1.154 12 A CA 1.021 53.083 52.037 0.042 0.000 0.701 12 A CB -0.548 18.469 19.000 0.029 0.000 0.789 12 A HN 0.677 nan 8.150 nan 0.000 0.465 13 T N -0.390 114.185 114.554 0.034 0.000 2.900 13 T HA 0.617 4.993 4.350 0.044 0.000 0.295 13 T C -0.602 174.116 174.700 0.030 0.000 1.044 13 T CA 0.167 62.282 62.100 0.025 0.000 0.995 13 T CB 1.798 70.680 68.868 0.022 0.000 1.072 13 T HN 0.581 nan 8.240 nan 0.000 0.473 14 S N 2.219 117.933 115.700 0.024 0.000 2.636 14 S HA 0.680 5.176 4.470 0.044 0.000 0.266 14 S C -2.189 172.425 174.600 0.024 0.000 1.147 14 S CA -1.203 57.013 58.200 0.027 0.000 0.815 14 S CB 1.728 64.944 63.200 0.026 0.000 1.119 14 S HN 0.635 nan 8.310 nan 0.000 0.470 15 Q N -0.025 119.791 119.800 0.027 0.000 2.284 15 Q HA 0.427 4.794 4.340 0.044 0.000 0.269 15 Q C -1.544 174.471 176.000 0.024 0.000 1.026 15 Q CA -0.636 55.184 55.803 0.028 0.000 0.831 15 Q CB 2.503 31.265 28.738 0.041 0.000 1.322 15 Q HN 0.748 nan 8.270 nan 0.000 0.419 16 E N 2.821 123.030 120.200 0.014 0.000 2.708 16 E HA -0.068 4.309 4.350 0.044 0.000 0.260 16 E C -2.066 174.534 176.600 -0.000 0.000 0.937 16 E CA -0.592 55.810 56.400 0.003 0.000 0.953 16 E CB 0.127 29.826 29.700 -0.003 0.000 0.915 16 E HN 0.244 nan 8.360 nan 0.000 0.487 17 P HA -0.077 nan 4.420 nan 0.000 0.267 17 P C -0.969 176.296 177.300 -0.057 0.000 1.195 17 P CA 0.703 63.792 63.100 -0.018 0.000 0.773 17 P CB 0.469 32.160 31.700 -0.015 0.000 0.837 18 R N -0.089 120.365 120.500 -0.077 0.000 2.548 18 R HA 0.652 5.018 4.340 0.044 0.000 0.280 18 R C -1.572 174.591 176.300 -0.228 0.000 1.061 18 R CA -0.615 55.370 56.100 -0.192 0.000 0.915 18 R CB 0.874 31.138 30.300 -0.060 0.000 1.210 18 R HN 0.223 nan 8.270 nan 0.000 0.442 19 S N 2.247 117.736 115.700 -0.352 0.000 2.594 19 S HA 0.471 4.968 4.470 0.044 0.000 0.296 19 S C -0.741 173.644 174.600 -0.358 0.000 1.124 19 S CA -0.437 57.629 58.200 -0.222 0.000 1.011 19 S CB 0.822 63.960 63.200 -0.104 0.000 1.016 19 S HN 0.681 nan 8.310 nan 0.000 0.485 20 Y N 1.466 121.777 120.300 0.019 0.000 2.467 20 Y HA 0.291 4.866 4.550 0.042 0.000 0.259 20 Y C 0.849 176.763 175.900 0.023 0.000 1.084 20 Y CA -0.291 57.822 58.100 0.022 0.000 1.275 20 Y CB 0.273 38.746 38.460 0.021 0.000 1.208 20 Y HN 0.504 nan 8.280 nan 0.000 0.511 21 N N 0.640 119.438 118.700 0.162 0.000 2.535 21 N HA 0.092 4.858 4.740 0.044 0.000 0.294 21 N C -0.526 175.022 175.510 0.064 0.000 1.408 21 N CA -0.281 52.830 53.050 0.103 0.000 0.927 21 N CB 0.456 38.999 38.487 0.093 0.000 1.276 21 N HN -0.011 nan 8.380 nan 0.000 0.505 22 K N 1.456 121.886 120.400 0.049 0.000 2.401 22 K HA 0.255 4.602 4.320 0.044 0.000 0.278 22 K C -0.691 175.924 176.600 0.024 0.000 1.018 22 K CA 0.248 56.550 56.287 0.024 0.000 0.981 22 K CB 0.598 33.100 32.500 0.004 0.000 0.933 22 K HN 0.193 nan 8.250 nan 0.000 0.477 23 I N 2.578 123.158 120.570 0.016 0.000 2.608 23 I HA 0.201 4.398 4.170 0.044 0.000 0.295 23 I C -0.496 175.620 176.117 -0.002 0.000 1.049 23 I CA -0.762 60.545 61.300 0.012 0.000 1.063 23 I CB 2.496 40.505 38.000 0.015 0.000 1.248 23 I HN 0.543 nan 8.210 nan 0.000 0.424 24 T N 4.804 119.354 114.554 -0.006 0.000 2.841 24 T HA 0.539 4.916 4.350 0.044 0.000 0.283 24 T C -0.538 174.145 174.700 -0.029 0.000 1.000 24 T CA -0.489 61.597 62.100 -0.025 0.000 0.977 24 T CB 2.023 70.874 68.868 -0.029 0.000 0.979 24 T HN 0.173 nan 8.240 nan 0.000 0.446 25 V N 3.333 123.221 119.914 -0.044 0.000 2.417 25 V HA 0.467 4.613 4.120 0.044 0.000 0.291 25 V C -0.151 175.902 176.094 -0.068 0.000 1.024 25 V CA -0.833 61.440 62.300 -0.044 0.000 0.861 25 V CB 1.792 33.595 31.823 -0.033 0.000 0.985 25 V HN 0.684 nan 8.190 nan 0.000 0.436 26 V N 3.933 123.812 119.914 -0.059 0.000 2.350 26 V HA 0.869 5.015 4.120 0.044 0.000 0.276 26 V C 0.578 176.644 176.094 -0.047 0.000 1.028 26 V CA 0.451 62.710 62.300 -0.070 0.000 0.860 26 V CB 0.842 32.638 31.823 -0.045 0.000 0.990 26 V HN 1.317 nan 8.190 nan 0.000 0.453 27 G N 3.744 112.513 108.800 -0.052 0.000 3.444 27 G HA2 0.025 4.011 3.960 0.044 0.000 0.685 27 G HA3 0.025 4.011 3.960 0.044 0.000 0.685 27 G C -0.632 174.242 174.900 -0.044 0.000 1.145 27 G CA -0.401 44.680 45.100 -0.031 0.000 0.973 27 G HN 1.578 nan 8.290 nan 0.000 0.525 28 V N 1.658 121.542 119.914 -0.050 0.000 2.852 28 V HA 0.771 4.917 4.120 0.044 0.000 0.359 28 V C 1.188 177.240 176.094 -0.070 0.000 1.244 28 V CA 0.681 62.947 62.300 -0.058 0.000 1.371 28 V CB 0.085 31.873 31.823 -0.058 0.000 1.491 28 V HN 1.537 nan 8.190 nan 0.000 0.603 29 G N 0.838 109.594 108.800 -0.073 0.000 2.582 29 G HA2 0.520 4.507 3.960 0.044 0.000 0.232 29 G HA3 0.520 4.507 3.960 0.044 0.000 0.232 29 G C 1.053 175.870 174.900 -0.138 0.000 1.458 29 G CA 0.016 45.055 45.100 -0.101 0.000 1.062 29 G HN 0.675 nan 8.290 nan 0.000 0.566 30 A N -1.691 121.023 122.820 -0.177 0.000 1.975 30 A HA 0.199 4.546 4.320 0.044 0.000 0.215 30 A C 2.422 179.915 177.584 -0.152 0.000 1.170 30 A CA 1.621 53.528 52.037 -0.217 0.000 0.656 30 A CB -0.456 18.358 19.000 -0.310 0.000 0.821 30 A HN 0.388 nan 8.150 nan 0.000 0.449 31 V N -0.162 119.699 119.914 -0.090 0.000 2.379 31 V HA -0.080 4.066 4.120 0.044 0.000 0.245 31 V C 2.787 178.852 176.094 -0.050 0.000 1.044 31 V CA 1.773 64.039 62.300 -0.057 0.000 1.036 31 V CB -1.426 30.386 31.823 -0.019 0.000 0.664 31 V HN 0.540 nan 8.190 nan 0.000 0.453 32 G N -0.300 108.471 108.800 -0.048 0.000 2.404 32 G HA2 -0.211 3.776 3.960 0.044 0.000 0.215 32 G HA3 -0.211 3.776 3.960 0.044 0.000 0.215 32 G C 1.494 176.370 174.900 -0.040 0.000 1.174 32 G CA 0.871 45.947 45.100 -0.039 0.000 0.780 32 G HN 0.296 nan 8.290 nan 0.000 0.537 33 M N 1.242 120.807 119.600 -0.058 0.000 2.374 33 M HA 0.191 4.698 4.480 0.044 0.000 0.264 33 M C 2.783 179.078 176.300 -0.008 0.000 1.067 33 M CA 0.569 55.847 55.300 -0.036 0.000 1.103 33 M CB -1.035 31.540 32.600 -0.042 0.000 1.402 33 M HN 0.324 nan 8.290 nan 0.000 0.444 34 A N -0.907 121.888 122.820 -0.042 0.000 1.874 34 A HA -0.124 4.222 4.320 0.044 0.000 0.214 34 A C 2.489 180.106 177.584 0.055 0.000 1.189 34 A CA 1.437 53.473 52.037 -0.001 0.000 0.615 34 A CB -1.139 17.787 19.000 -0.124 0.000 0.830 34 A HN 0.520 nan 8.150 nan 0.000 0.443 35 C N -0.763 118.547 119.300 0.017 0.000 2.429 35 C HA 0.036 4.523 4.460 0.044 0.000 0.277 35 C C 3.300 178.308 174.990 0.029 0.000 1.262 35 C CA 0.902 59.933 59.018 0.023 0.000 1.733 35 C CB -1.301 26.442 27.740 0.004 0.000 2.010 35 C HN 0.685 nan 8.230 nan 0.000 0.483 36 A N -0.360 122.472 122.820 0.021 0.000 1.930 36 A HA -0.045 4.302 4.320 0.044 0.000 0.217 36 A C 2.098 179.707 177.584 0.042 0.000 1.175 36 A CA 1.232 53.282 52.037 0.021 0.000 0.627 36 A CB -0.488 18.515 19.000 0.005 0.000 0.815 36 A HN 0.536 nan 8.150 nan 0.000 0.443 37 I N -0.210 120.399 120.570 0.065 0.000 3.059 37 I HA -0.045 4.151 4.170 0.044 0.000 0.270 37 I C 1.718 177.884 176.117 0.083 0.000 1.238 37 I CA 0.938 62.287 61.300 0.082 0.000 1.478 37 I CB -0.314 37.754 38.000 0.114 0.000 1.097 37 I HN 0.229 nan 8.210 nan 0.000 0.455 38 S N 0.778 116.528 115.700 0.084 0.000 2.406 38 S HA 0.060 4.556 4.470 0.044 0.000 0.224 38 S C 1.960 176.594 174.600 0.057 0.000 1.030 38 S CA 0.596 58.841 58.200 0.075 0.000 0.958 38 S CB 0.151 63.401 63.200 0.084 0.000 0.811 38 S HN 0.334 nan 8.310 nan 0.000 0.489 39 I N 1.535 122.134 120.570 0.048 0.000 2.226 39 I HA -0.184 4.013 4.170 0.044 0.000 0.245 39 I C 1.942 178.088 176.117 0.048 0.000 1.100 39 I CA 1.145 62.470 61.300 0.041 0.000 1.374 39 I CB -0.422 37.596 38.000 0.031 0.000 1.057 39 I HN 0.226 nan 8.210 nan 0.000 0.413 40 L N -0.368 120.884 121.223 0.049 0.000 2.056 40 L HA -0.197 4.170 4.340 0.044 0.000 0.207 40 L C 2.570 179.475 176.870 0.059 0.000 1.078 40 L CA 1.364 56.235 54.840 0.052 0.000 0.749 40 L CB -0.431 41.657 42.059 0.048 0.000 0.901 40 L HN 0.253 nan 8.230 nan 0.000 0.433 41 M N -0.559 119.075 119.600 0.056 0.000 2.632 41 M HA -0.143 4.363 4.480 0.044 0.000 0.256 41 M C 1.788 178.123 176.300 0.058 0.000 1.080 41 M CA 1.350 56.681 55.300 0.052 0.000 1.084 41 M CB 0.134 32.761 32.600 0.046 0.000 1.439 41 M HN -0.075 nan 8.290 nan 0.000 0.509 42 K N 0.030 120.466 120.400 0.060 0.000 2.354 42 K HA 0.054 4.401 4.320 0.044 0.000 0.194 42 K C -0.560 176.080 176.600 0.067 0.000 1.038 42 K CA 0.329 56.651 56.287 0.059 0.000 1.052 42 K CB 0.548 33.078 32.500 0.051 0.000 0.861 42 K HN 0.209 nan 8.250 nan 0.000 0.535 43 D N 0.657 121.104 120.400 0.079 0.000 2.735 43 D HA -0.186 4.481 4.640 0.044 0.000 0.235 43 D C -0.100 176.238 176.300 0.064 0.000 1.175 43 D CA 0.375 54.428 54.000 0.089 0.000 0.683 43 D CB -0.866 40.005 40.800 0.119 0.000 1.008 43 D HN 0.103 nan 8.370 nan 0.000 0.416 44 L N -0.688 120.567 121.223 0.054 0.000 2.554 44 L HA 0.405 4.772 4.340 0.044 0.000 0.225 44 L C 1.132 178.029 176.870 0.045 0.000 1.104 44 L CA 0.641 55.508 54.840 0.044 0.000 0.866 44 L CB 0.084 42.166 42.059 0.037 0.000 1.047 44 L HN 0.384 nan 8.230 nan 0.000 0.468 45 A N -0.851 121.999 122.820 0.049 0.000 2.486 45 A HA 0.529 4.876 4.320 0.044 0.000 0.300 45 A C -0.197 177.419 177.584 0.053 0.000 1.048 45 A CA -0.294 51.772 52.037 0.048 0.000 0.696 45 A CB 0.878 19.900 19.000 0.038 0.000 1.278 45 A HN 0.158 nan 8.150 nan 0.000 0.405 46 D N 0.533 120.969 120.400 0.059 0.000 2.328 46 D HA 0.127 4.793 4.640 0.044 0.000 0.226 46 D C 0.226 176.551 176.300 0.041 0.000 1.066 46 D CA 0.531 54.567 54.000 0.060 0.000 0.861 46 D CB 0.392 41.240 40.800 0.080 0.000 0.912 46 D HN 0.598 nan 8.370 nan 0.000 0.521 47 E N -0.491 119.727 120.200 0.030 0.000 2.354 47 E HA 0.424 4.801 4.350 0.044 0.000 0.283 47 E C -2.009 174.596 176.600 0.008 0.000 0.938 47 E CA -0.794 55.614 56.400 0.012 0.000 0.777 47 E CB 2.190 31.889 29.700 -0.003 0.000 1.222 47 E HN -0.130 nan 8.360 nan 0.000 0.423 48 V N 2.397 122.312 119.914 0.001 0.000 2.483 48 V HA 0.745 4.891 4.120 0.044 0.000 0.297 48 V C -0.480 175.601 176.094 -0.021 0.000 1.027 48 V CA -0.573 61.724 62.300 -0.006 0.000 0.855 48 V CB 1.360 33.186 31.823 0.004 0.000 0.995 48 V HN 0.737 nan 8.190 nan 0.000 0.424 49 A N 6.090 128.891 122.820 -0.033 0.000 2.318 49 A HA 0.893 5.239 4.320 0.044 0.000 0.324 49 A C -0.889 176.653 177.584 -0.069 0.000 1.170 49 A CA -0.536 51.468 52.037 -0.055 0.000 0.810 49 A CB 0.962 19.922 19.000 -0.066 0.000 1.198 49 A HN 0.778 nan 8.150 nan 0.000 0.484 50 L N 3.125 124.299 121.223 -0.081 0.000 2.313 50 L HA 0.566 4.933 4.340 0.044 0.000 0.283 50 L C -1.058 175.733 176.870 -0.132 0.000 1.013 50 L CA -0.738 54.048 54.840 -0.090 0.000 0.816 50 L CB 1.710 43.728 42.059 -0.069 0.000 1.236 50 L HN 0.446 nan 8.230 nan 0.000 0.419 51 V N 2.620 122.435 119.914 -0.165 0.000 2.525 51 V HA 0.544 4.691 4.120 0.044 0.000 0.299 51 V C -0.876 175.104 176.094 -0.190 0.000 1.034 51 V CA -0.486 61.666 62.300 -0.248 0.000 0.863 51 V CB 2.197 33.746 31.823 -0.456 0.000 0.999 51 V HN 0.668 nan 8.190 nan 0.000 0.423 52 D N 1.633 121.943 120.400 -0.150 0.000 2.626 52 D HA 0.451 5.118 4.640 0.044 0.000 0.278 52 D C 0.472 176.738 176.300 -0.056 0.000 1.211 52 D CA -0.158 53.794 54.000 -0.080 0.000 0.903 52 D CB 2.742 43.506 40.800 -0.060 0.000 1.408 52 D HN 0.336 nan 8.370 nan 0.000 0.454 53 V N -1.401 118.503 119.914 -0.016 0.000 3.354 53 V HA 0.331 4.477 4.120 0.044 0.000 0.258 53 V C 1.049 177.132 176.094 -0.018 0.000 1.159 53 V CA 0.393 62.692 62.300 -0.002 0.000 1.125 53 V CB -0.443 31.391 31.823 0.018 0.000 0.774 53 V HN 0.379 nan 8.190 nan 0.000 0.464 54 M N 2.132 121.717 119.600 -0.025 0.000 2.725 54 M HA 0.265 4.771 4.480 0.044 0.000 0.322 54 M C 1.224 177.504 176.300 -0.034 0.000 1.393 54 M CA -0.054 55.229 55.300 -0.028 0.000 1.452 54 M CB 0.482 33.065 32.600 -0.030 0.000 1.242 54 M HN 0.319 nan 8.290 nan 0.000 0.487 55 E N 1.371 121.552 120.200 -0.031 0.000 2.103 55 E HA -0.283 4.094 4.350 0.044 0.000 0.229 55 E C 0.838 177.417 176.600 -0.035 0.000 1.061 55 E CA 2.233 58.613 56.400 -0.033 0.000 0.916 55 E CB -0.335 29.349 29.700 -0.027 0.000 0.806 55 E HN 0.686 nan 8.360 nan 0.000 0.489 56 D N 0.604 120.985 120.400 -0.031 0.000 2.108 56 D HA -0.184 4.483 4.640 0.044 0.000 0.190 56 D C 1.937 178.215 176.300 -0.036 0.000 0.995 56 D CA 1.992 55.974 54.000 -0.030 0.000 0.834 56 D CB -0.328 40.457 40.800 -0.026 0.000 0.967 56 D HN 0.060 nan 8.370 nan 0.000 0.446 57 K N 0.092 120.469 120.400 -0.038 0.000 2.063 57 K HA -0.137 4.209 4.320 0.044 0.000 0.208 57 K C 1.895 178.465 176.600 -0.049 0.000 1.048 57 K CA 0.738 56.999 56.287 -0.043 0.000 0.928 57 K CB -0.528 31.945 32.500 -0.045 0.000 0.713 57 K HN 0.090 nan 8.250 nan 0.000 0.442 58 L N 1.136 122.329 121.223 -0.050 0.000 1.994 58 L HA -0.105 4.262 4.340 0.044 0.000 0.208 58 L C 2.169 179.005 176.870 -0.056 0.000 1.071 58 L CA 1.974 56.780 54.840 -0.056 0.000 0.745 58 L CB -0.690 41.332 42.059 -0.061 0.000 0.892 58 L HN 0.205 nan 8.230 nan 0.000 0.431 59 K N -0.994 119.376 120.400 -0.051 0.000 2.057 59 K HA -0.122 4.224 4.320 0.044 0.000 0.207 59 K C 1.917 178.481 176.600 -0.060 0.000 1.049 59 K CA 1.440 57.697 56.287 -0.050 0.000 0.931 59 K CB -0.623 31.854 32.500 -0.040 0.000 0.714 59 K HN 0.510 nan 8.250 nan 0.000 0.440 60 G N 0.349 109.115 108.800 -0.057 0.000 2.448 60 G HA2 -0.176 3.811 3.960 0.044 0.000 0.218 60 G HA3 -0.176 3.811 3.960 0.044 0.000 0.218 60 G C 1.239 176.091 174.900 -0.079 0.000 1.135 60 G CA 0.299 45.359 45.100 -0.067 0.000 0.784 60 G HN 0.228 nan 8.290 nan 0.000 0.543 61 E N 0.016 120.177 120.200 -0.066 0.000 2.072 61 E HA -0.008 4.368 4.350 0.044 0.000 0.190 61 E C 2.358 178.918 176.600 -0.066 0.000 0.982 61 E CA 0.304 56.668 56.400 -0.059 0.000 0.803 61 E CB -0.385 29.284 29.700 -0.052 0.000 0.755 61 E HN 0.412 nan 8.360 nan 0.000 0.453 62 M N -0.175 119.383 119.600 -0.070 0.000 2.108 62 M HA -0.188 4.319 4.480 0.044 0.000 0.261 62 M C 2.188 178.430 176.300 -0.097 0.000 1.066 62 M CA 1.429 56.687 55.300 -0.069 0.000 1.107 62 M CB -0.036 32.527 32.600 -0.062 0.000 1.356 62 M HN 0.091 nan 8.290 nan 0.000 0.406 63 M N -0.591 118.923 119.600 -0.144 0.000 2.123 63 M HA -0.193 4.313 4.480 0.044 0.000 0.263 63 M C 1.709 177.743 176.300 -0.443 0.000 1.069 63 M CA 1.471 56.600 55.300 -0.285 0.000 1.133 63 M CB -0.623 31.795 32.600 -0.303 0.000 1.356 63 M HN 0.193 nan 8.290 nan 0.000 0.415 64 D N 0.881 121.108 120.400 -0.287 0.000 2.160 64 D HA -0.198 4.468 4.640 0.044 0.000 0.189 64 D C 1.954 178.197 176.300 -0.095 0.000 1.003 64 D CA 1.503 55.394 54.000 -0.183 0.000 0.846 64 D CB -0.255 40.498 40.800 -0.077 0.000 0.949 64 D HN 0.234 nan 8.370 nan 0.000 0.446 65 L N 0.039 121.225 121.223 -0.062 0.000 1.989 65 L HA -0.229 4.137 4.340 0.044 0.000 0.211 65 L C 2.671 179.544 176.870 0.006 0.000 1.071 65 L CA 1.427 56.262 54.840 -0.008 0.000 0.749 65 L CB -0.600 41.453 42.059 -0.011 0.000 0.890 65 L HN 0.193 nan 8.230 nan 0.000 0.431 66 Q N -0.938 118.853 119.800 -0.015 0.000 2.181 66 Q HA -0.221 4.145 4.340 0.044 0.000 0.205 66 Q C 1.971 178.042 176.000 0.119 0.000 0.980 66 Q CA 1.410 57.236 55.803 0.038 0.000 0.862 66 Q CB -0.205 28.558 28.738 0.042 0.000 0.905 66 Q HN 0.664 nan 8.270 nan 0.000 0.429 67 H N -1.469 117.599 119.070 -0.004 0.000 2.521 67 H HA -0.027 4.554 4.556 0.043 0.000 0.286 67 H C 1.740 177.052 175.328 -0.028 0.000 1.034 67 H CA 0.293 56.334 56.048 -0.011 0.000 1.278 67 H CB 0.197 29.967 29.762 0.014 0.000 1.386 67 H HN 0.310 nan 8.280 nan 0.000 0.567 68 G N -0.607 108.268 108.800 0.124 0.000 3.141 68 G HA2 -0.064 3.923 3.960 0.044 0.000 0.218 68 G HA3 -0.064 3.923 3.960 0.044 0.000 0.218 68 G C 1.384 176.243 174.900 -0.069 0.000 1.170 68 G CA -0.006 45.167 45.100 0.121 0.000 0.769 68 G HN 0.182 nan 8.290 nan 0.000 0.546 69 S N 0.767 116.411 115.700 -0.093 0.000 2.378 69 S HA -0.239 4.258 4.470 0.044 0.000 0.229 69 S C 2.189 176.662 174.600 -0.213 0.000 1.052 69 S CA 1.421 59.556 58.200 -0.109 0.000 1.084 69 S CB -0.347 62.810 63.200 -0.071 0.000 0.950 69 S HN 0.302 nan 8.310 nan 0.000 0.440 70 L N 0.978 121.958 121.223 -0.404 0.000 2.137 70 L HA -0.112 4.254 4.340 0.044 0.000 0.213 70 L C 1.620 178.224 176.870 -0.444 0.000 1.085 70 L CA 1.724 56.257 54.840 -0.513 0.000 0.760 70 L CB -0.856 40.723 42.059 -0.800 0.000 0.893 70 L HN 0.406 nan 8.230 nan 0.000 0.434 71 F N -2.182 117.728 119.950 -0.067 0.000 2.754 71 F HA 0.147 4.696 4.527 0.036 0.000 0.297 71 F C 1.028 176.722 175.800 -0.176 0.000 1.122 71 F CA -0.599 57.342 58.000 -0.099 0.000 1.400 71 F CB -0.016 38.952 39.000 -0.054 0.000 1.117 71 F HN -0.063 nan 8.300 nan 0.000 0.587 72 L N -1.389 119.789 121.223 -0.075 0.000 2.341 72 L HA 0.388 4.754 4.340 0.044 0.000 0.267 72 L C 0.106 176.803 176.870 -0.288 0.000 1.022 72 L CA -0.778 53.975 54.840 -0.144 0.000 0.844 72 L CB 1.012 43.063 42.059 -0.013 0.000 1.436 72 L HN -0.092 nan 8.230 nan 0.000 0.483 73 H N -1.828 117.268 119.070 0.043 0.000 2.767 73 H HA 0.122 4.687 4.556 0.015 0.000 0.260 73 H C -0.415 174.931 175.328 0.029 0.000 1.172 73 H CA -0.115 55.953 56.048 0.032 0.000 1.048 73 H CB 0.989 30.772 29.762 0.035 0.000 1.697 73 H HN 0.463 nan 8.280 nan 0.000 0.606 74 T N -0.785 113.837 114.554 0.114 0.000 2.770 74 T HA 0.477 4.853 4.350 0.044 0.000 0.283 74 T C 1.219 175.951 174.700 0.053 0.000 0.988 74 T CA -0.175 61.971 62.100 0.077 0.000 0.957 74 T CB 1.385 70.289 68.868 0.060 0.000 0.930 74 T HN 0.296 nan 8.240 nan 0.000 0.443 75 A N 4.710 127.561 122.820 0.051 0.000 1.930 75 A HA 0.173 4.519 4.320 0.044 0.000 0.217 75 A C 1.119 178.716 177.584 0.021 0.000 1.175 75 A CA 1.067 53.126 52.037 0.037 0.000 0.627 75 A CB -0.173 18.850 19.000 0.039 0.000 0.815 75 A HN 0.754 nan 8.150 nan 0.000 0.443 76 K N -0.339 120.071 120.400 0.017 0.000 2.578 76 K HA 0.611 4.958 4.320 0.044 0.000 0.250 76 K C -1.882 174.719 176.600 0.001 0.000 0.955 76 K CA -0.420 55.870 56.287 0.005 0.000 0.825 76 K CB 1.048 33.547 32.500 -0.001 0.000 1.151 76 K HN 0.199 nan 8.250 nan 0.000 0.432 77 I N 4.894 125.462 120.570 -0.003 0.000 2.474 77 I HA 0.488 4.684 4.170 0.044 0.000 0.294 77 I C -0.521 175.584 176.117 -0.020 0.000 1.005 77 I CA -0.944 60.350 61.300 -0.010 0.000 1.113 77 I CB 1.903 39.900 38.000 -0.005 0.000 1.289 77 I HN 0.438 nan 8.210 nan 0.000 0.436 78 V N 2.049 121.945 119.914 -0.031 0.000 3.188 78 V HA 0.928 5.074 4.120 0.044 0.000 0.305 78 V C -0.706 175.354 176.094 -0.056 0.000 1.232 78 V CA -0.589 61.686 62.300 -0.042 0.000 1.043 78 V CB 2.008 33.805 31.823 -0.044 0.000 1.068 78 V HN 0.788 nan 8.190 nan 0.000 0.439 79 S N 0.321 115.983 115.700 -0.064 0.000 2.540 79 S HA 1.005 5.501 4.470 0.044 0.000 0.275 79 S C -0.309 174.237 174.600 -0.091 0.000 1.123 79 S CA -0.089 58.063 58.200 -0.080 0.000 0.907 79 S CB 1.504 64.661 63.200 -0.071 0.000 1.081 79 S HN 2.369 nan 8.310 nan 0.000 0.476 80 G N 0.634 109.362 108.800 -0.122 0.000 2.720 80 G HA2 0.514 4.501 3.960 0.044 0.000 0.295 80 G HA3 0.514 4.501 3.960 0.044 0.000 0.295 80 G C -0.295 174.514 174.900 -0.153 0.000 1.437 80 G CA -0.834 44.193 45.100 -0.122 0.000 0.886 80 G HN 0.690 nan 8.290 nan 0.000 0.509 81 K N -0.036 120.300 120.400 -0.107 0.000 2.186 81 K HA 0.081 4.428 4.320 0.044 0.000 0.202 81 K C 0.604 177.169 176.600 -0.059 0.000 1.052 81 K CA 0.552 56.791 56.287 -0.081 0.000 0.965 81 K CB 0.107 32.585 32.500 -0.036 0.000 0.746 81 K HN 0.463 nan 8.250 nan 0.000 0.457 82 D N -1.405 118.962 120.400 -0.055 0.000 2.304 82 D HA 0.021 4.687 4.640 0.044 0.000 0.247 82 D C 0.175 176.448 176.300 -0.045 0.000 1.089 82 D CA -0.042 53.966 54.000 0.013 0.000 0.910 82 D CB 0.584 41.382 40.800 -0.005 0.000 1.199 82 D HN 0.072 nan 8.370 nan 0.000 0.426 83 Y N 0.446 120.715 120.300 -0.052 0.000 2.519 83 Y HA -0.036 4.541 4.550 0.045 0.000 0.287 83 Y C 2.463 178.183 175.900 -0.301 0.000 1.128 83 Y CA 0.838 58.902 58.100 -0.061 0.000 1.282 83 Y CB -0.040 38.472 38.460 0.087 0.000 1.027 83 Y HN 0.432 nan 8.280 nan 0.000 0.551 84 S N -1.569 113.884 115.700 -0.411 0.000 2.474 84 S HA -0.127 4.370 4.470 0.044 0.000 0.235 84 S C 1.973 176.371 174.600 -0.337 0.000 0.997 84 S CA 0.968 58.700 58.200 -0.779 0.000 0.949 84 S CB -0.934 61.937 63.200 -0.547 0.000 0.766 84 S HN 0.206 nan 8.310 nan 0.000 0.517 85 V N 2.696 122.482 119.914 -0.212 0.000 2.867 85 V HA -0.091 4.056 4.120 0.044 0.000 0.260 85 V C 2.588 178.611 176.094 -0.119 0.000 1.099 85 V CA 1.778 63.990 62.300 -0.146 0.000 1.122 85 V CB -0.597 31.144 31.823 -0.136 0.000 0.708 85 V HN 0.858 nan 8.190 nan 0.000 0.490 86 S N -0.275 115.355 115.700 -0.117 0.000 2.524 86 S HA 0.317 4.814 4.470 0.044 0.000 0.215 86 S C 1.178 175.779 174.600 0.001 0.000 0.986 86 S CA 0.341 58.510 58.200 -0.051 0.000 0.911 86 S CB 0.043 63.222 63.200 -0.034 0.000 0.805 86 S HN 0.527 nan 8.310 nan 0.000 0.501 87 A N 1.604 124.409 122.820 -0.025 0.000 2.504 87 A HA 0.422 4.769 4.320 0.044 0.000 0.280 87 A C 1.366 178.965 177.584 0.025 0.000 1.125 87 A CA 0.529 52.588 52.037 0.037 0.000 0.873 87 A CB -1.557 17.442 19.000 -0.003 0.000 0.997 87 A HN 1.699 nan 8.150 nan 0.000 0.542 88 G N 1.999 110.825 108.800 0.043 0.000 2.245 88 G HA2 -0.011 3.975 3.960 0.044 0.000 0.130 88 G HA3 -0.011 3.975 3.960 0.044 0.000 0.130 88 G C -0.017 174.896 174.900 0.021 0.000 1.040 88 G CA -0.067 45.047 45.100 0.024 0.000 0.713 88 G HN 1.045 nan 8.290 nan 0.000 0.488 89 S N 0.256 115.975 115.700 0.032 0.000 2.585 89 S HA 0.530 5.027 4.470 0.044 0.000 0.277 89 S C 1.303 175.928 174.600 0.042 0.000 1.241 89 S CA -0.726 57.492 58.200 0.030 0.000 1.041 89 S CB 1.901 65.117 63.200 0.026 0.000 0.987 89 S HN 0.265 nan 8.310 nan 0.000 0.512 90 K N 0.860 121.288 120.400 0.046 0.000 2.044 90 K HA 0.209 4.556 4.320 0.044 0.000 0.204 90 K C 0.348 176.976 176.600 0.048 0.000 1.049 90 K CA 0.811 57.132 56.287 0.057 0.000 0.945 90 K CB -0.023 32.511 32.500 0.057 0.000 0.724 90 K HN 0.445 nan 8.250 nan 0.000 0.440 91 L N 1.045 122.289 121.223 0.035 0.000 2.422 91 L HA 0.346 4.713 4.340 0.044 0.000 0.264 91 L C -1.592 175.288 176.870 0.016 0.000 0.984 91 L CA -0.753 54.102 54.840 0.026 0.000 0.819 91 L CB 2.403 44.475 42.059 0.022 0.000 1.330 91 L HN -0.258 nan 8.230 nan 0.000 0.410 92 V N 4.284 124.204 119.914 0.011 0.000 2.487 92 V HA 0.453 4.599 4.120 0.044 0.000 0.298 92 V C -0.271 175.818 176.094 -0.009 0.000 1.028 92 V CA -0.712 61.589 62.300 0.002 0.000 0.860 92 V CB 1.914 33.743 31.823 0.009 0.000 0.991 92 V HN 0.450 nan 8.190 nan 0.000 0.427 93 V N 5.947 125.852 119.914 -0.015 0.000 2.370 93 V HA 0.529 4.676 4.120 0.044 0.000 0.283 93 V C -0.186 175.888 176.094 -0.032 0.000 1.023 93 V CA -0.392 61.897 62.300 -0.019 0.000 0.857 93 V CB 1.402 33.216 31.823 -0.014 0.000 0.985 93 V HN 0.713 nan 8.190 nan 0.000 0.443 94 I N 4.414 124.959 120.570 -0.043 0.000 2.339 94 I HA 0.462 4.659 4.170 0.044 0.000 0.290 94 I C 0.762 176.872 176.117 -0.013 0.000 0.994 94 I CA -0.113 61.146 61.300 -0.068 0.000 1.191 94 I CB 1.895 39.788 38.000 -0.178 0.000 1.343 94 I HN 0.755 nan 8.210 nan 0.000 0.458 95 T N 1.669 116.223 114.554 0.001 0.000 3.337 95 T HA 0.546 4.922 4.350 0.044 0.000 0.299 95 T C 0.024 174.758 174.700 0.057 0.000 0.998 95 T CA -0.408 61.711 62.100 0.031 0.000 0.948 95 T CB 0.252 69.123 68.868 0.004 0.000 1.170 95 T HN 0.556 nan 8.240 nan 0.000 0.508 96 A N 0.168 123.042 122.820 0.089 0.000 2.304 96 A HA 0.965 5.312 4.320 0.044 0.000 0.323 96 A C 0.460 178.207 177.584 0.270 0.000 1.195 96 A CA -0.312 51.805 52.037 0.135 0.000 0.826 96 A CB 0.918 19.988 19.000 0.116 0.000 1.184 96 A HN 1.013 nan 8.150 nan 0.000 0.496 97 G N -0.478 108.431 108.800 0.182 0.000 2.506 97 G HA2 0.707 4.694 3.960 0.044 0.000 0.292 97 G HA3 0.707 4.694 3.960 0.044 0.000 0.292 97 G C -0.742 174.201 174.900 0.071 0.000 1.425 97 G CA 0.090 45.283 45.100 0.156 0.000 0.788 97 G HN 1.566 nan 8.290 nan 0.000 0.490 98 A N -0.521 122.316 122.820 0.027 0.000 2.282 98 A HA 0.812 5.159 4.320 0.044 0.000 0.319 98 A C 0.796 178.379 177.584 -0.001 0.000 1.121 98 A CA -0.499 51.542 52.037 0.007 0.000 0.836 98 A CB 1.302 20.294 19.000 -0.012 0.000 1.146 98 A HN 0.676 nan 8.150 nan 0.000 0.494 99 R N -0.594 119.903 120.500 -0.004 0.000 2.397 99 R HA 0.198 4.565 4.340 0.044 0.000 0.241 99 R C -0.476 175.814 176.300 -0.017 0.000 0.914 99 R CA 0.396 56.492 56.100 -0.005 0.000 1.071 99 R CB -0.053 30.246 30.300 -0.001 0.000 1.116 99 R HN 0.939 nan 8.270 nan 0.000 0.524 100 Q N 0.599 120.384 119.800 -0.024 0.000 3.001 100 Q HA -0.141 4.226 4.340 0.044 0.000 0.109 100 Q C -1.532 174.451 176.000 -0.029 0.000 1.575 100 Q CA 0.270 56.054 55.803 -0.032 0.000 0.345 100 Q CB 0.083 28.797 28.738 -0.039 0.000 0.591 100 Q HN 0.123 nan 8.270 nan 0.000 0.321 101 Q N 1.768 121.552 119.800 -0.027 0.000 2.252 101 Q HA 0.273 4.639 4.340 0.044 0.000 0.256 101 Q C -0.526 175.461 176.000 -0.022 0.000 1.020 101 Q CA -0.542 55.248 55.803 -0.021 0.000 0.913 101 Q CB 1.196 29.925 28.738 -0.014 0.000 1.286 101 Q HN 0.722 nan 8.270 nan 0.000 0.480 102 E N 0.083 120.273 120.200 -0.017 0.000 2.463 102 E HA 0.078 4.454 4.350 0.044 0.000 0.248 102 E C 0.116 176.709 176.600 -0.010 0.000 1.106 102 E CA 0.826 57.217 56.400 -0.015 0.000 0.946 102 E CB -0.594 29.100 29.700 -0.011 0.000 0.971 102 E HN 0.778 nan 8.360 nan 0.000 0.478 103 G N 3.904 112.697 108.800 -0.013 0.000 2.137 103 G HA2 -0.312 3.674 3.960 0.044 0.000 0.237 103 G HA3 -0.312 3.674 3.960 0.044 0.000 0.237 103 G C -0.037 174.859 174.900 -0.006 0.000 1.002 103 G CA 0.313 45.409 45.100 -0.007 0.000 0.702 103 G HN 0.632 nan 8.290 nan 0.000 0.515 104 E N 0.830 121.021 120.200 -0.016 0.000 2.249 104 E HA 0.577 4.954 4.350 0.044 0.000 0.280 104 E C 0.806 177.388 176.600 -0.030 0.000 1.016 104 E CA 0.064 56.450 56.400 -0.022 0.000 0.830 104 E CB 0.686 30.369 29.700 -0.029 0.000 1.081 104 E HN 0.481 nan 8.360 nan 0.000 0.395 105 S N 3.742 119.421 115.700 -0.036 0.000 2.585 105 S HA 0.251 4.748 4.470 0.044 0.000 0.277 105 S C 0.967 175.525 174.600 -0.070 0.000 1.241 105 S CA -0.728 57.444 58.200 -0.047 0.000 1.041 105 S CB 1.800 64.975 63.200 -0.042 0.000 0.987 105 S HN 0.727 nan 8.310 nan 0.000 0.512 106 R N 0.898 121.359 120.500 -0.064 0.000 2.159 106 R HA -0.042 4.325 4.340 0.044 0.000 0.237 106 R C 1.876 178.115 176.300 -0.102 0.000 1.131 106 R CA 1.144 57.202 56.100 -0.071 0.000 0.982 106 R CB -0.419 29.849 30.300 -0.053 0.000 0.868 106 R HN 0.835 nan 8.270 nan 0.000 0.453 107 L N 0.501 121.650 121.223 -0.124 0.000 2.027 107 L HA -0.192 4.174 4.340 0.044 0.000 0.206 107 L C 1.554 178.284 176.870 -0.233 0.000 1.074 107 L CA 1.683 56.413 54.840 -0.184 0.000 0.745 107 L CB -0.356 41.578 42.059 -0.209 0.000 0.898 107 L HN 0.366 nan 8.230 nan 0.000 0.433 108 N N -0.423 118.147 118.700 -0.218 0.000 2.331 108 N HA -0.168 4.599 4.740 0.044 0.000 0.180 108 N C 1.697 177.120 175.510 -0.146 0.000 1.019 108 N CA 0.718 53.635 53.050 -0.221 0.000 0.881 108 N CB 0.148 38.543 38.487 -0.154 0.000 0.972 108 N HN 0.201 nan 8.380 nan 0.000 0.435 109 L N 1.122 122.274 121.223 -0.117 0.000 2.109 109 L HA -0.017 4.350 4.340 0.044 0.000 0.207 109 L C 1.885 178.682 176.870 -0.121 0.000 1.086 109 L CA 1.240 56.023 54.840 -0.096 0.000 0.760 109 L CB -0.356 41.658 42.059 -0.074 0.000 0.910 109 L HN -0.135 nan 8.230 nan 0.000 0.437 110 V N -0.530 119.302 119.914 -0.137 0.000 2.379 110 V HA -0.220 3.927 4.120 0.044 0.000 0.245 110 V C 2.587 178.576 176.094 -0.174 0.000 1.044 110 V CA 1.555 63.761 62.300 -0.157 0.000 1.036 110 V CB -0.591 31.152 31.823 -0.134 0.000 0.664 110 V HN 0.498 nan 8.190 nan 0.000 0.453 111 Q N 0.421 120.116 119.800 -0.174 0.000 2.124 111 Q HA -0.173 4.194 4.340 0.044 0.000 0.202 111 Q C 2.328 178.255 176.000 -0.122 0.000 0.977 111 Q CA 1.775 57.483 55.803 -0.159 0.000 0.850 111 Q CB -0.297 28.322 28.738 -0.199 0.000 0.901 111 Q HN 0.471 nan 8.270 nan 0.000 0.429 112 R N -0.322 120.111 120.500 -0.110 0.000 2.081 112 R HA -0.075 4.292 4.340 0.044 0.000 0.235 112 R C 1.921 178.170 176.300 -0.084 0.000 1.131 112 R CA 1.371 57.430 56.100 -0.068 0.000 0.960 112 R CB -0.300 29.970 30.300 -0.051 0.000 0.856 112 R HN 0.411 nan 8.270 nan 0.000 0.436 113 N N 0.348 118.945 118.700 -0.172 0.000 2.166 113 N HA -0.123 4.644 4.740 0.044 0.000 0.186 113 N C 1.889 177.159 175.510 -0.401 0.000 1.019 113 N CA 1.075 53.920 53.050 -0.342 0.000 0.856 113 N CB -0.166 38.032 38.487 -0.481 0.000 0.993 113 N HN 0.022 nan 8.380 nan 0.000 0.426 114 V N 2.405 122.158 119.914 -0.269 0.000 2.392 114 V HA -0.201 3.946 4.120 0.044 0.000 0.249 114 V C 1.737 177.795 176.094 -0.059 0.000 1.059 114 V CA 1.383 63.587 62.300 -0.159 0.000 1.051 114 V CB -0.430 31.323 31.823 -0.115 0.000 0.658 114 V HN 0.369 nan 8.190 nan 0.000 0.455 115 N N -0.189 118.498 118.700 -0.023 0.000 2.416 115 N HA 0.089 4.856 4.740 0.044 0.000 0.177 115 N C 1.694 177.324 175.510 0.199 0.000 1.036 115 N CA 1.082 54.165 53.050 0.054 0.000 0.901 115 N CB 0.155 38.690 38.487 0.080 0.000 0.976 115 N HN 0.476 nan 8.380 nan 0.000 0.444 116 I N -0.405 120.287 120.570 0.204 0.000 2.494 116 I HA -0.065 4.132 4.170 0.044 0.000 0.250 116 I C 1.465 177.831 176.117 0.415 0.000 1.112 116 I CA 0.587 62.091 61.300 0.340 0.000 1.438 116 I CB -0.217 37.952 38.000 0.283 0.000 1.111 116 I HN -0.145 nan 8.210 nan 0.000 0.431 117 F N 2.044 122.008 119.950 0.023 0.000 2.234 117 F HA -0.060 4.494 4.527 0.045 0.000 0.299 117 F C 2.416 178.141 175.800 -0.124 0.000 1.087 117 F CA 0.841 58.825 58.000 -0.027 0.000 1.340 117 F CB -0.801 38.178 39.000 -0.035 0.000 1.031 117 F HN -0.040 nan 8.300 nan 0.000 0.500 118 K N -0.570 119.810 120.400 -0.033 0.000 2.152 118 K HA -0.189 4.158 4.320 0.044 0.000 0.206 118 K C 1.929 178.208 176.600 -0.535 0.000 1.048 118 K CA 1.520 57.594 56.287 -0.356 0.000 0.933 118 K CB -0.506 31.644 32.500 -0.584 0.000 0.721 118 K HN 0.270 nan 8.250 nan 0.000 0.447 119 F N 0.258 120.201 119.950 -0.012 0.000 2.473 119 F HA 0.050 4.603 4.527 0.044 0.000 0.294 119 F C 2.040 177.706 175.800 -0.223 0.000 1.103 119 F CA 0.238 58.187 58.000 -0.085 0.000 1.442 119 F CB -0.086 38.898 39.000 -0.027 0.000 1.097 119 F HN -0.106 nan 8.300 nan 0.000 0.547 120 I N 0.052 120.580 120.570 -0.070 0.000 2.201 120 I HA -0.211 3.986 4.170 0.044 0.000 0.233 120 I C 2.328 178.217 176.117 -0.379 0.000 1.067 120 I CA 0.911 62.059 61.300 -0.253 0.000 1.354 120 I CB -0.581 37.377 38.000 -0.071 0.000 1.108 120 I HN -0.045 nan 8.210 nan 0.000 0.411 121 I N 1.267 121.691 120.570 -0.243 0.000 2.248 121 I HA -0.205 3.991 4.170 0.044 0.000 0.248 121 I C -0.321 175.698 176.117 -0.163 0.000 1.107 121 I CA 1.921 63.109 61.300 -0.185 0.000 1.373 121 I CB -2.262 35.637 38.000 -0.167 0.000 1.055 121 I HN 0.213 nan 8.210 nan 0.000 0.418 122 P HA -0.091 nan 4.420 nan 0.000 0.219 122 P C 1.295 178.497 177.300 -0.165 0.000 1.150 122 P CA 1.470 64.473 63.100 -0.162 0.000 0.814 122 P CB -0.160 31.438 31.700 -0.169 0.000 0.787 123 N N -0.921 117.642 118.700 -0.229 0.000 2.300 123 N HA -0.034 4.732 4.740 0.044 0.000 0.179 123 N C 1.557 177.061 175.510 -0.011 0.000 1.016 123 N CA 0.392 53.330 53.050 -0.187 0.000 0.876 123 N CB -0.101 38.162 38.487 -0.373 0.000 0.979 123 N HN -0.001 nan 8.380 nan 0.000 0.432 124 I N 1.015 121.579 120.570 -0.010 0.000 2.142 124 I HA -0.189 4.008 4.170 0.044 0.000 0.240 124 I C 2.197 178.351 176.117 0.062 0.000 1.078 124 I CA 1.254 62.629 61.300 0.125 0.000 1.343 124 I CB -1.117 36.936 38.000 0.088 0.000 1.046 124 I HN -0.034 nan 8.210 nan 0.000 0.405 125 V N 1.332 121.237 119.914 -0.015 0.000 2.515 125 V HA -0.230 3.916 4.120 0.044 0.000 0.250 125 V C 2.522 178.582 176.094 -0.055 0.000 1.058 125 V CA 1.842 64.124 62.300 -0.029 0.000 1.064 125 V CB -0.959 30.835 31.823 -0.049 0.000 0.675 125 V HN 0.445 nan 8.190 nan 0.000 0.461 126 K N -0.105 120.224 120.400 -0.119 0.000 2.217 126 K HA -0.137 4.210 4.320 0.044 0.000 0.202 126 K C 1.918 178.348 176.600 -0.283 0.000 1.051 126 K CA 1.482 57.640 56.287 -0.215 0.000 0.952 126 K CB -0.220 32.090 32.500 -0.316 0.000 0.736 126 K HN 0.599 nan 8.250 nan 0.000 0.453 127 H N -1.299 117.782 119.070 0.018 0.000 2.547 127 H HA 0.260 4.842 4.556 0.044 0.000 0.272 127 H C -0.268 175.073 175.328 0.022 0.000 0.971 127 H CA 0.256 56.320 56.048 0.028 0.000 1.245 127 H CB 0.826 30.623 29.762 0.058 0.000 1.440 127 H HN -0.024 nan 8.280 nan 0.000 0.540 128 S N 1.279 117.044 115.700 0.108 0.000 2.216 128 S HA 0.109 4.605 4.470 0.044 0.000 0.156 128 S C -2.039 172.582 174.600 0.036 0.000 1.665 128 S CA -0.885 57.358 58.200 0.072 0.000 1.262 128 S CB 1.274 64.522 63.200 0.081 0.000 1.207 128 S HN 0.199 nan 8.310 nan 0.000 0.427 129 P HA -0.042 nan 4.420 nan 0.000 0.218 129 P C 0.228 177.540 177.300 0.019 0.000 1.149 129 P CA 1.098 64.204 63.100 0.010 0.000 0.817 129 P CB 0.182 31.886 31.700 0.007 0.000 0.785 130 D N -0.575 119.845 120.400 0.033 0.000 2.424 130 D HA 0.050 4.716 4.640 0.044 0.000 0.220 130 D C 0.776 177.109 176.300 0.055 0.000 1.150 130 D CA -0.048 53.978 54.000 0.045 0.000 0.831 130 D CB -0.008 40.827 40.800 0.058 0.000 0.981 130 D HN 0.246 nan 8.370 nan 0.000 0.500 131 C N 0.725 120.051 119.300 0.043 0.000 2.649 131 C HA 0.630 5.117 4.460 0.044 0.000 0.377 131 C C 0.540 175.551 174.990 0.035 0.000 1.321 131 C CA -1.113 57.931 59.018 0.044 0.000 2.368 131 C CB 0.072 27.835 27.740 0.038 0.000 2.597 131 C HN 0.258 nan 8.230 nan 0.000 0.678 132 I N 1.113 121.706 120.570 0.038 0.000 2.493 132 I HA 0.731 4.928 4.170 0.044 0.000 0.298 132 I C -0.660 175.469 176.117 0.020 0.000 0.998 132 I CA -0.845 60.472 61.300 0.028 0.000 1.137 132 I CB 0.934 38.962 38.000 0.048 0.000 1.310 132 I HN 0.746 nan 8.210 nan 0.000 0.445 133 I N 6.999 127.578 120.570 0.015 0.000 2.412 133 I HA 0.398 4.594 4.170 0.044 0.000 0.296 133 I C -0.825 175.295 176.117 0.006 0.000 0.987 133 I CA -0.732 60.571 61.300 0.005 0.000 1.180 133 I CB 1.796 39.792 38.000 -0.007 0.000 1.340 133 I HN 0.548 nan 8.210 nan 0.000 0.455 134 L N 7.427 128.648 121.223 -0.003 0.000 2.345 134 L HA 0.492 4.858 4.340 0.044 0.000 0.274 134 L C -1.025 175.841 176.870 -0.007 0.000 0.999 134 L CA -0.644 54.195 54.840 -0.002 0.000 0.849 134 L CB 1.244 43.300 42.059 -0.005 0.000 1.220 134 L HN 0.299 nan 8.230 nan 0.000 0.422 135 V N 6.083 125.998 119.914 0.001 0.000 2.385 135 V HA 0.145 4.292 4.120 0.044 0.000 0.269 135 V C 0.897 177.006 176.094 0.024 0.000 1.043 135 V CA -0.363 61.949 62.300 0.020 0.000 0.906 135 V CB 1.243 33.094 31.823 0.048 0.000 0.995 135 V HN 0.689 nan 8.190 nan 0.000 0.467 136 V N 2.754 122.685 119.914 0.028 0.000 2.825 136 V HA -0.014 4.133 4.120 0.044 0.000 0.246 136 V C 1.367 177.494 176.094 0.054 0.000 1.068 136 V CA 0.652 62.965 62.300 0.020 0.000 1.088 136 V CB 0.279 32.108 31.823 0.009 0.000 0.733 136 V HN 0.857 nan 8.190 nan 0.000 0.468 137 S N 1.534 117.296 115.700 0.103 0.000 2.573 137 S HA -0.027 4.469 4.470 0.044 0.000 0.297 137 S C 0.151 174.824 174.600 0.121 0.000 1.280 137 S CA 0.406 58.694 58.200 0.146 0.000 1.061 137 S CB -0.245 63.132 63.200 0.294 0.000 0.812 137 S HN 0.584 nan 8.310 nan 0.000 0.500 138 N N 2.961 121.724 118.700 0.105 0.000 2.456 138 N HA 0.361 5.127 4.740 0.044 0.000 0.296 138 N C -2.558 172.987 175.510 0.058 0.000 1.102 138 N CA -1.684 51.433 53.050 0.112 0.000 0.924 138 N CB 0.854 39.426 38.487 0.142 0.000 1.186 138 N HN 0.381 nan 8.380 nan 0.000 0.492 139 P HA -0.047 nan 4.420 nan 0.000 0.271 139 P C 0.564 177.928 177.300 0.107 0.000 1.233 139 P CA 0.069 63.219 63.100 0.084 0.000 0.764 139 P CB 1.425 33.147 31.700 0.036 0.000 0.825 140 V N 3.515 123.528 119.914 0.164 0.000 2.379 140 V HA -0.159 3.988 4.120 0.044 0.000 0.245 140 V C 1.651 177.810 176.094 0.109 0.000 1.044 140 V CA 1.945 64.315 62.300 0.117 0.000 1.036 140 V CB -0.653 31.210 31.823 0.066 0.000 0.664 140 V HN 0.387 nan 8.190 nan 0.000 0.453 141 D N 0.097 120.583 120.400 0.144 0.000 2.144 141 D HA -0.127 4.540 4.640 0.044 0.000 0.199 141 D C 2.125 178.521 176.300 0.160 0.000 0.984 141 D CA 1.815 55.920 54.000 0.175 0.000 0.834 141 D CB -0.205 40.713 40.800 0.197 0.000 0.955 141 D HN 0.488 nan 8.370 nan 0.000 0.465 142 V N 1.023 121.003 119.914 0.110 0.000 2.488 142 V HA -0.095 4.052 4.120 0.044 0.000 0.246 142 V C 2.575 178.727 176.094 0.097 0.000 1.046 142 V CA 0.697 63.052 62.300 0.091 0.000 1.053 142 V CB -0.264 31.569 31.823 0.017 0.000 0.679 142 V HN 0.175 nan 8.190 nan 0.000 0.458 143 L N 0.008 121.266 121.223 0.059 0.000 2.217 143 L HA -0.099 4.267 4.340 0.044 0.000 0.211 143 L C 2.558 179.506 176.870 0.130 0.000 1.107 143 L CA 1.427 56.309 54.840 0.071 0.000 0.783 143 L CB -0.783 41.300 42.059 0.039 0.000 0.919 143 L HN 0.385 nan 8.230 nan 0.000 0.442 144 T N -1.120 113.442 114.554 0.014 0.000 2.821 144 T HA -0.242 4.135 4.350 0.044 0.000 0.267 144 T C 1.666 176.118 174.700 -0.414 0.000 1.046 144 T CA 1.271 63.245 62.100 -0.210 0.000 1.139 144 T CB -0.305 68.372 68.868 -0.318 0.000 0.871 144 T HN 0.368 nan 8.240 nan 0.000 0.454 145 Y N 1.862 121.929 120.300 -0.388 0.000 2.242 145 Y HA -0.121 4.456 4.550 0.044 0.000 0.291 145 Y C 2.142 178.125 175.900 0.138 0.000 1.137 145 Y CA 0.702 58.747 58.100 -0.093 0.000 1.181 145 Y CB -0.448 38.151 38.460 0.232 0.000 0.989 145 Y HN -0.027 nan 8.280 nan 0.000 0.527 146 V N 0.650 120.657 119.914 0.155 0.000 2.358 146 V HA -0.287 3.859 4.120 0.044 0.000 0.246 146 V C 2.659 178.772 176.094 0.031 0.000 1.047 146 V CA 1.766 64.111 62.300 0.075 0.000 1.035 146 V CB -1.514 30.380 31.823 0.119 0.000 0.658 146 V HN 0.577 nan 8.190 nan 0.000 0.452 147 A N -0.771 122.106 122.820 0.095 0.000 1.897 147 A HA -0.209 4.137 4.320 0.044 0.000 0.215 147 A C 1.909 179.515 177.584 0.037 0.000 1.181 147 A CA 1.469 53.550 52.037 0.073 0.000 0.620 147 A CB -0.814 18.224 19.000 0.065 0.000 0.821 147 A HN 0.657 nan 8.150 nan 0.000 0.443 148 W N 1.352 122.537 121.300 -0.190 0.000 2.298 148 W HA -0.231 4.455 4.660 0.044 0.000 0.328 148 W C 1.984 178.412 176.519 -0.152 0.000 1.259 148 W CA 2.315 59.568 57.345 -0.153 0.000 1.251 148 W CB -0.428 28.932 29.460 -0.167 0.000 1.161 148 W HN 0.141 nan 8.180 nan 0.000 0.466 149 K N -0.331 119.750 120.400 -0.532 0.000 2.103 149 K HA -0.177 4.170 4.320 0.044 0.000 0.207 149 K C 1.938 178.303 176.600 -0.391 0.000 1.048 149 K CA 1.399 57.274 56.287 -0.687 0.000 0.930 149 K CB -1.003 31.076 32.500 -0.700 0.000 0.716 149 K HN 0.213 nan 8.250 nan 0.000 0.444 150 L N 0.755 121.838 121.223 -0.233 0.000 2.341 150 L HA -0.050 4.317 4.340 0.044 0.000 0.214 150 L C 2.324 179.101 176.870 -0.156 0.000 1.115 150 L CA 1.246 55.988 54.840 -0.164 0.000 0.820 150 L CB -0.501 41.506 42.059 -0.087 0.000 0.944 150 L HN 0.167 nan 8.230 nan 0.000 0.452 151 S N -1.446 114.165 115.700 -0.147 0.000 2.384 151 S HA 0.275 4.771 4.470 0.044 0.000 0.217 151 S C 1.530 176.060 174.600 -0.115 0.000 1.041 151 S CA 0.552 58.688 58.200 -0.107 0.000 0.948 151 S CB 0.000 63.169 63.200 -0.052 0.000 0.872 151 S HN 0.434 nan 8.310 nan 0.000 0.512 152 G N 1.075 109.789 108.800 -0.143 0.000 2.135 152 G HA2 -0.104 3.883 3.960 0.044 0.000 0.183 152 G HA3 -0.104 3.883 3.960 0.044 0.000 0.183 152 G C -0.221 174.662 174.900 -0.030 0.000 1.004 152 G CA -0.008 45.013 45.100 -0.131 0.000 0.677 152 G HN 0.514 nan 8.290 nan 0.000 0.512 153 L N 1.253 122.497 121.223 0.035 0.000 2.375 153 L HA 0.412 4.778 4.340 0.044 0.000 0.271 153 L C -1.350 175.646 176.870 0.209 0.000 1.107 153 L CA -2.051 52.844 54.840 0.092 0.000 0.806 153 L CB 0.764 42.866 42.059 0.071 0.000 1.146 153 L HN -0.067 nan 8.230 nan 0.000 0.447 154 P HA -0.066 nan 4.420 nan 0.000 0.264 154 P C 0.537 177.928 177.300 0.153 0.000 1.179 154 P CA 0.108 63.300 63.100 0.154 0.000 0.763 154 P CB 0.414 32.158 31.700 0.073 0.000 0.806 155 M N 1.812 121.546 119.600 0.224 0.000 2.446 155 M HA -0.163 4.344 4.480 0.044 0.000 0.263 155 M C 1.622 177.943 176.300 0.034 0.000 1.066 155 M CA 1.794 57.104 55.300 0.017 0.000 1.087 155 M CB -1.460 31.024 32.600 -0.192 0.000 1.406 155 M HN 0.441 nan 8.290 nan 0.000 0.459 156 H N -0.219 118.890 119.070 0.066 0.000 2.548 156 H HA 0.200 4.782 4.556 0.043 0.000 0.268 156 H C 1.310 176.696 175.328 0.096 0.000 0.975 156 H CA 0.403 56.493 56.048 0.070 0.000 1.195 156 H CB -0.153 29.651 29.762 0.070 0.000 1.397 156 H HN 0.398 nan 8.280 nan 0.000 0.572 157 R N 1.102 121.435 120.500 -0.278 0.000 2.426 157 R HA 0.270 4.636 4.340 0.044 0.000 0.263 157 R C -0.532 175.762 176.300 -0.010 0.000 0.961 157 R CA -0.046 55.961 56.100 -0.155 0.000 1.086 157 R CB 0.627 30.805 30.300 -0.203 0.000 1.186 157 R HN 0.351 nan 8.270 nan 0.000 0.537 158 I N 2.218 122.814 120.570 0.044 0.000 2.476 158 I HA 0.392 4.588 4.170 0.044 0.000 0.281 158 I C -0.426 175.763 176.117 0.120 0.000 1.040 158 I CA -0.511 60.836 61.300 0.078 0.000 1.094 158 I CB 1.558 39.629 38.000 0.119 0.000 1.219 158 I HN -0.047 nan 8.210 nan 0.000 0.450 159 I N 4.107 124.723 120.570 0.077 0.000 2.569 159 I HA 0.603 4.799 4.170 0.044 0.000 0.296 159 I C 0.434 176.580 176.117 0.048 0.000 1.028 159 I CA -0.674 60.679 61.300 0.089 0.000 1.082 159 I CB 2.518 40.557 38.000 0.064 0.000 1.264 159 I HN 0.566 nan 8.210 nan 0.000 0.429 160 G N 1.765 110.609 108.800 0.074 0.000 2.417 160 G HA2 0.292 4.279 3.960 0.044 0.000 0.320 160 G HA3 0.292 4.279 3.960 0.044 0.000 0.320 160 G C 0.549 175.468 174.900 0.032 0.000 1.204 160 G CA -0.266 44.864 45.100 0.050 0.000 0.923 160 G HN 0.677 nan 8.290 nan 0.000 0.466 161 S N 1.979 117.676 115.700 -0.004 0.000 2.399 161 S HA -0.150 4.346 4.470 0.044 0.000 0.235 161 S C 2.342 176.907 174.600 -0.058 0.000 1.063 161 S CA 2.727 60.901 58.200 -0.042 0.000 1.070 161 S CB -0.827 62.328 63.200 -0.073 0.000 0.904 161 S HN 2.077 nan 8.310 nan 0.000 0.456 162 G N -0.317 108.441 108.800 -0.070 0.000 2.660 162 G HA2 -0.373 3.613 3.960 0.044 0.000 0.321 162 G HA3 -0.373 3.613 3.960 0.044 0.000 0.321 162 G C 0.861 175.684 174.900 -0.128 0.000 1.246 162 G CA 0.524 45.597 45.100 -0.045 0.000 1.000 162 G HN 0.698 nan 8.290 nan 0.000 0.550 163 C N 1.133 120.439 119.300 0.009 0.000 2.780 163 C HA 0.353 4.840 4.460 0.044 0.000 0.287 163 C C 2.240 177.253 174.990 0.037 0.000 1.288 163 C CA 0.370 59.419 59.018 0.053 0.000 1.713 163 C CB -1.673 26.123 27.740 0.093 0.000 1.955 163 C HN 0.679 nan 8.230 nan 0.000 0.613 164 N N 1.366 120.080 118.700 0.022 0.000 2.058 164 N HA -0.138 4.628 4.740 0.044 0.000 0.191 164 N C 1.642 177.155 175.510 0.006 0.000 1.037 164 N CA 1.398 54.466 53.050 0.031 0.000 0.848 164 N CB -0.160 38.357 38.487 0.051 0.000 1.021 164 N HN 0.383 nan 8.380 nan 0.000 0.422 165 L N 0.862 122.082 121.223 -0.005 0.000 2.046 165 L HA -0.094 4.272 4.340 0.044 0.000 0.208 165 L C 1.294 178.182 176.870 0.030 0.000 1.077 165 L CA 1.848 56.692 54.840 0.007 0.000 0.747 165 L CB -0.918 41.142 42.059 0.002 0.000 0.896 165 L HN 0.168 nan 8.230 nan 0.000 0.432 166 D N -0.685 119.746 120.400 0.051 0.000 2.158 166 D HA -0.168 4.499 4.640 0.044 0.000 0.197 166 D C 2.207 178.545 176.300 0.063 0.000 0.995 166 D CA 1.611 55.655 54.000 0.073 0.000 0.846 166 D CB -0.015 40.847 40.800 0.104 0.000 0.941 166 D HN 0.404 nan 8.370 nan 0.000 0.456 167 S N 0.350 116.059 115.700 0.016 0.000 2.357 167 S HA -0.058 4.439 4.470 0.044 0.000 0.221 167 S C 2.153 176.755 174.600 0.004 0.000 1.031 167 S CA 0.905 59.091 58.200 -0.022 0.000 0.982 167 S CB -0.205 62.887 63.200 -0.181 0.000 0.853 167 S HN 0.361 nan 8.310 nan 0.000 0.458 168 A N 2.335 125.145 122.820 -0.017 0.000 1.986 168 A HA -0.181 4.166 4.320 0.044 0.000 0.220 168 A C 2.155 179.767 177.584 0.047 0.000 1.171 168 A CA 1.327 53.360 52.037 -0.006 0.000 0.640 168 A CB -0.429 18.568 19.000 -0.005 0.000 0.811 168 A HN 0.371 nan 8.150 nan 0.000 0.451 169 R N -2.251 118.301 120.500 0.087 0.000 2.075 169 R HA -0.001 4.366 4.340 0.044 0.000 0.226 169 R C 2.019 178.451 176.300 0.222 0.000 1.114 169 R CA 1.205 57.388 56.100 0.139 0.000 0.972 169 R CB -0.721 29.647 30.300 0.113 0.000 0.869 169 R HN 0.585 nan 8.270 nan 0.000 0.437 170 F N 2.531 122.498 119.950 0.029 0.000 2.075 170 F HA -0.107 4.446 4.527 0.043 0.000 0.297 170 F C 2.514 178.324 175.800 0.016 0.000 1.113 170 F CA 1.377 59.395 58.000 0.029 0.000 1.218 170 F CB -0.138 38.859 39.000 -0.006 0.000 0.984 170 F HN -0.195 nan 8.300 nan 0.000 0.472 171 R N -0.856 119.648 120.500 0.005 0.000 2.096 171 R HA -0.280 4.086 4.340 0.044 0.000 0.240 171 R C 2.253 178.500 176.300 -0.088 0.000 1.139 171 R CA 2.167 58.199 56.100 -0.114 0.000 0.952 171 R CB -1.508 28.725 30.300 -0.112 0.000 0.854 171 R HN 0.490 nan 8.270 nan 0.000 0.436 172 Y N 1.804 122.028 120.300 -0.127 0.000 2.053 172 Y HA -0.271 4.305 4.550 0.044 0.000 0.277 172 Y C 2.256 178.084 175.900 -0.119 0.000 1.159 172 Y CA 1.809 59.832 58.100 -0.130 0.000 1.125 172 Y CB -0.349 38.060 38.460 -0.085 0.000 0.969 172 Y HN -0.053 nan 8.280 nan 0.000 0.492 173 L N -0.339 120.816 121.223 -0.113 0.000 2.083 173 L HA -0.279 4.088 4.340 0.044 0.000 0.209 173 L C 2.600 179.311 176.870 -0.265 0.000 1.083 173 L CA 1.517 56.221 54.840 -0.226 0.000 0.752 173 L CB -0.682 41.351 42.059 -0.042 0.000 0.899 173 L HN 0.365 nan 8.230 nan 0.000 0.433 174 M N 0.059 119.513 119.600 -0.244 0.000 2.082 174 M HA -0.182 4.325 4.480 0.044 0.000 0.258 174 M C 2.439 178.661 176.300 -0.129 0.000 1.069 174 M CA 2.119 57.335 55.300 -0.139 0.000 1.102 174 M CB -1.119 31.383 32.600 -0.164 0.000 1.336 174 M HN 0.432 nan 8.290 nan 0.000 0.404 175 G N -0.157 108.522 108.800 -0.202 0.000 2.469 175 G HA2 -0.233 3.753 3.960 0.044 0.000 0.219 175 G HA3 -0.233 3.753 3.960 0.044 0.000 0.219 175 G C 1.419 176.181 174.900 -0.230 0.000 1.150 175 G CA 0.996 45.973 45.100 -0.205 0.000 0.763 175 G HN 0.339 nan 8.290 nan 0.000 0.561 176 E N 0.227 120.216 120.200 -0.353 0.000 2.072 176 E HA 0.046 4.422 4.350 0.044 0.000 0.190 176 E C 2.721 179.194 176.600 -0.212 0.000 0.982 176 E CA 0.300 56.499 56.400 -0.336 0.000 0.803 176 E CB -0.292 29.125 29.700 -0.472 0.000 0.755 176 E HN 0.324 nan 8.360 nan 0.000 0.453 177 R N 0.007 120.378 120.500 -0.213 0.000 2.075 177 R HA 0.002 4.368 4.340 0.044 0.000 0.232 177 R C 2.411 178.671 176.300 -0.066 0.000 1.126 177 R CA 0.862 56.855 56.100 -0.179 0.000 0.963 177 R CB -0.206 29.920 30.300 -0.290 0.000 0.858 177 R HN 0.197 nan 8.270 nan 0.000 0.435 178 L N -1.728 119.475 121.223 -0.033 0.000 2.298 178 L HA 0.152 4.519 4.340 0.044 0.000 0.209 178 L C 1.307 178.170 176.870 -0.011 0.000 1.084 178 L CA 0.752 55.603 54.840 0.019 0.000 0.816 178 L CB 0.199 42.297 42.059 0.064 0.000 0.967 178 L HN 0.468 nan 8.230 nan 0.000 0.460 179 G N 0.183 108.958 108.800 -0.040 0.000 2.148 179 G HA2 -0.187 3.799 3.960 0.044 0.000 0.203 179 G HA3 -0.187 3.799 3.960 0.044 0.000 0.203 179 G C -0.010 174.883 174.900 -0.012 0.000 0.993 179 G CA -0.075 45.007 45.100 -0.029 0.000 0.661 179 G HN 0.092 nan 8.290 nan 0.000 0.518 180 V N -0.791 119.114 119.914 -0.016 0.000 2.815 180 V HA 0.749 4.895 4.120 0.044 0.000 0.314 180 V C 0.625 176.728 176.094 0.015 0.000 1.064 180 V CA -1.402 60.904 62.300 0.010 0.000 0.952 180 V CB 1.686 33.513 31.823 0.007 0.000 1.020 180 V HN 0.454 nan 8.190 nan 0.000 0.439 181 H N 1.957 121.004 119.070 -0.038 0.000 2.852 181 H HA 0.094 4.677 4.556 0.046 0.000 0.362 181 H C 1.574 176.866 175.328 -0.060 0.000 1.122 181 H CA 0.891 56.919 56.048 -0.034 0.000 1.419 181 H CB 1.295 31.046 29.762 -0.018 0.000 1.401 181 H HN 0.897 nan 8.280 nan 0.000 0.609 182 S N 1.805 117.136 115.700 -0.614 0.000 2.465 182 S HA -0.231 4.265 4.470 0.044 0.000 0.241 182 S C 2.127 176.583 174.600 -0.240 0.000 1.000 182 S CA 0.986 58.962 58.200 -0.374 0.000 0.964 182 S CB -0.937 62.098 63.200 -0.275 0.000 0.763 182 S HN 0.755 nan 8.310 nan 0.000 0.512 183 C N -0.035 119.255 119.300 -0.018 0.000 2.696 183 C HA 0.457 4.943 4.460 0.044 0.000 0.264 183 C C 2.224 177.165 174.990 -0.082 0.000 1.288 183 C CA -0.085 58.967 59.018 0.057 0.000 1.717 183 C CB -1.219 26.673 27.740 0.254 0.000 1.893 183 C HN 0.439 nan 8.230 nan 0.000 0.577 184 S N 0.018 115.659 115.700 -0.098 0.000 2.503 184 S HA 0.158 4.655 4.470 0.044 0.000 0.215 184 S C 0.710 175.081 174.600 -0.381 0.000 1.003 184 S CA 0.076 58.196 58.200 -0.133 0.000 0.910 184 S CB -0.186 63.021 63.200 0.011 0.000 0.790 184 S HN 0.783 nan 8.310 nan 0.000 0.514 185 C N 3.175 122.222 119.300 -0.421 0.000 2.401 185 C HA 0.539 5.025 4.460 0.044 0.000 0.365 185 C C 0.046 174.693 174.990 -0.573 0.000 1.250 185 C CA -0.930 57.880 59.018 -0.347 0.000 2.131 185 C CB -0.336 27.286 27.740 -0.196 0.000 2.445 185 C HN 0.485 nan 8.230 nan 0.000 0.550 186 H N 0.955 120.016 119.070 -0.014 0.000 2.840 186 H HA 0.624 5.206 4.556 0.043 0.000 0.340 186 H C 0.028 175.384 175.328 0.047 0.000 1.004 186 H CA 0.008 56.058 56.048 0.003 0.000 1.288 186 H CB 1.884 31.706 29.762 0.099 0.000 1.607 186 H HN 0.967 nan 8.280 nan 0.000 0.522 187 G N 1.402 110.250 108.800 0.080 0.000 2.677 187 G HA2 0.436 4.422 3.960 0.044 0.000 0.291 187 G HA3 0.436 4.422 3.960 0.044 0.000 0.291 187 G C -2.230 172.672 174.900 0.004 0.000 1.435 187 G CA -0.807 44.435 45.100 0.237 0.000 0.826 187 G HN 0.391 nan 8.290 nan 0.000 0.491 188 W N 0.327 121.660 121.300 0.055 0.000 2.900 188 W HA 0.557 5.244 4.660 0.045 0.000 0.336 188 W C -0.643 175.718 176.519 -0.264 0.000 1.064 188 W CA -0.675 56.631 57.345 -0.065 0.000 1.237 188 W CB 2.576 31.994 29.460 -0.069 0.000 1.391 188 W HN 0.342 nan 8.180 nan 0.000 0.468 189 V N 6.760 126.607 119.914 -0.112 0.000 2.370 189 V HA 0.456 4.602 4.120 0.044 0.000 0.283 189 V C 0.166 176.230 176.094 -0.051 0.000 1.023 189 V CA -0.646 61.499 62.300 -0.259 0.000 0.857 189 V CB 0.665 32.291 31.823 -0.329 0.000 0.985 189 V HN 0.409 nan 8.190 nan 0.000 0.443 190 I N 3.036 123.561 120.570 -0.076 0.000 3.516 190 I HA 1.079 5.275 4.170 0.044 0.000 0.297 190 I C 0.380 176.477 176.117 -0.033 0.000 1.139 190 I CA -0.456 60.835 61.300 -0.015 0.000 1.020 190 I CB 1.117 39.099 38.000 -0.030 0.000 1.341 190 I HN 0.939 nan 8.210 nan 0.000 0.490 191 G N 1.651 110.444 108.800 -0.013 0.000 2.484 191 G HA2 -0.188 3.798 3.960 0.044 0.000 0.225 191 G HA3 -0.188 3.798 3.960 0.044 0.000 0.225 191 G C -0.558 174.377 174.900 0.059 0.000 1.250 191 G CA 0.206 45.308 45.100 0.003 0.000 0.926 191 G HN 1.182 nan 8.290 nan 0.000 0.581 192 E N 0.716 120.955 120.200 0.064 0.000 2.070 192 E HA 0.330 4.707 4.350 0.044 0.000 0.282 192 E C 0.502 177.167 176.600 0.109 0.000 1.104 192 E CA -0.407 56.050 56.400 0.096 0.000 0.876 192 E CB -0.005 29.739 29.700 0.074 0.000 1.055 192 E HN 0.715 nan 8.360 nan 0.000 0.401 193 H N 4.626 123.729 119.070 0.055 0.000 3.231 193 H HA 0.054 4.637 4.556 0.045 0.000 0.280 193 H C 0.484 175.843 175.328 0.051 0.000 0.901 193 H CA 1.932 58.010 56.048 0.051 0.000 1.414 193 H CB -0.075 29.722 29.762 0.059 0.000 1.433 193 H HN 0.804 nan 8.280 nan 0.000 0.549 194 G N 4.326 112.930 108.800 -0.326 0.000 2.246 194 G HA2 -0.229 3.758 3.960 0.044 0.000 0.196 194 G HA3 -0.229 3.758 3.960 0.044 0.000 0.196 194 G C 0.425 175.243 174.900 -0.136 0.000 1.180 194 G CA 0.125 45.020 45.100 -0.342 0.000 1.291 194 G HN 0.516 nan 8.290 nan 0.000 0.508 195 D N 0.834 121.193 120.400 -0.067 0.000 2.249 195 D HA 0.226 4.892 4.640 0.044 0.000 0.205 195 D C 2.026 178.326 176.300 0.001 0.000 0.962 195 D CA 1.428 55.407 54.000 -0.034 0.000 0.860 195 D CB 0.108 40.916 40.800 0.013 0.000 0.955 195 D HN 0.219 nan 8.370 nan 0.000 0.505 196 S N 0.477 116.185 115.700 0.013 0.000 2.602 196 S HA 0.153 4.649 4.470 0.044 0.000 0.246 196 S C 0.389 175.022 174.600 0.054 0.000 1.009 196 S CA -0.476 57.748 58.200 0.041 0.000 1.052 196 S CB 0.120 63.340 63.200 0.033 0.000 0.778 196 S HN 0.134 nan 8.310 nan 0.000 0.455 197 V N 0.463 120.429 119.914 0.087 0.000 2.406 197 V HA 0.526 4.672 4.120 0.044 0.000 0.272 197 V C -3.005 173.111 176.094 0.037 0.000 1.043 197 V CA -2.802 59.550 62.300 0.086 0.000 0.915 197 V CB 0.652 32.547 31.823 0.119 0.000 0.988 197 V HN -0.049 nan 8.190 nan 0.000 0.466 198 P HA 0.285 nan 4.420 nan 0.000 0.287 198 P C -0.180 176.821 177.300 -0.498 0.000 1.294 198 P CA 0.086 63.032 63.100 -0.256 0.000 0.776 198 P CB 1.015 32.613 31.700 -0.170 0.000 0.889 199 S N 1.970 117.157 115.700 -0.855 0.000 2.399 199 S HA 0.233 4.729 4.470 0.044 0.000 0.301 199 S C 0.306 174.234 174.600 -1.120 0.000 1.093 199 S CA -0.736 56.704 58.200 -1.266 0.000 1.077 199 S CB -0.133 61.899 63.200 -1.948 0.000 0.980 199 S HN 0.157 nan 8.310 nan 0.000 0.494 200 V N 4.837 124.361 119.914 -0.650 0.000 2.324 200 V HA 0.007 4.154 4.120 0.044 0.000 0.244 200 V C 0.841 176.736 176.094 -0.331 0.000 1.144 200 V CA -0.281 61.798 62.300 -0.369 0.000 1.158 200 V CB -1.663 30.063 31.823 -0.162 0.000 1.254 200 V HN 1.021 nan 8.190 nan 0.000 0.492 201 W N 2.071 123.301 121.300 -0.117 0.000 2.342 201 W HA -0.199 4.489 4.660 0.045 0.000 0.297 201 W C 2.497 178.864 176.519 -0.253 0.000 1.213 201 W CA 1.176 58.416 57.345 -0.176 0.000 1.251 201 W CB -0.334 28.932 29.460 -0.323 0.000 1.136 201 W HN 0.670 nan 8.180 nan 0.000 0.526 202 S N -0.691 114.981 115.700 -0.048 0.000 2.603 202 S HA 0.184 4.680 4.470 0.044 0.000 0.220 202 S C 1.580 176.199 174.600 0.032 0.000 0.967 202 S CA 0.605 58.788 58.200 -0.028 0.000 0.920 202 S CB -0.254 62.967 63.200 0.035 0.000 0.773 202 S HN 0.223 nan 8.310 nan 0.000 0.529 203 G N 0.618 109.444 108.800 0.044 0.000 2.944 203 G HA2 0.338 4.325 3.960 0.044 0.000 0.220 203 G HA3 0.338 4.325 3.960 0.044 0.000 0.220 203 G C 0.330 175.318 174.900 0.146 0.000 1.100 203 G CA -0.584 44.566 45.100 0.085 0.000 0.780 203 G HN 0.432 nan 8.290 nan 0.000 0.539 204 M N 1.853 121.531 119.600 0.131 0.000 2.260 204 M HA 0.220 4.727 4.480 0.044 0.000 0.348 204 M C 0.171 176.522 176.300 0.086 0.000 1.342 204 M CA 0.515 55.888 55.300 0.121 0.000 1.040 204 M CB 0.286 32.946 32.600 0.100 0.000 1.810 204 M HN 0.529 nan 8.290 nan 0.000 0.453 205 N N 0.874 119.638 118.700 0.105 0.000 3.185 205 N HA 0.623 5.389 4.740 0.044 0.000 0.238 205 N C -2.116 173.478 175.510 0.140 0.000 1.451 205 N CA -1.059 52.051 53.050 0.100 0.000 0.888 205 N CB 1.499 40.050 38.487 0.106 0.000 1.413 205 N HN 0.300 nan 8.380 nan 0.000 0.511 206 V N 0.709 120.691 119.914 0.112 0.000 2.524 206 V HA 0.735 4.881 4.120 0.044 0.000 0.297 206 V C 0.767 176.925 176.094 0.106 0.000 1.035 206 V CA 0.208 62.575 62.300 0.111 0.000 0.867 206 V CB 0.404 32.257 31.823 0.050 0.000 1.004 206 V HN 1.366 nan 8.190 nan 0.000 0.426 207 A N 4.685 127.586 122.820 0.136 0.000 4.159 207 A HA -0.231 4.115 4.320 0.044 0.000 0.263 207 A C 1.223 178.844 177.584 0.061 0.000 0.889 207 A CA 2.282 54.373 52.037 0.090 0.000 1.227 207 A CB -1.728 17.309 19.000 0.061 0.000 1.051 207 A HN 2.371 nan 8.150 nan 0.000 0.820 208 S N -3.342 112.393 115.700 0.060 0.000 4.175 208 S HA 0.011 4.507 4.470 0.044 0.000 0.111 208 S C -0.275 174.346 174.600 0.035 0.000 0.994 208 S CA 0.180 58.400 58.200 0.033 0.000 0.926 208 S CB -2.077 61.132 63.200 0.014 0.000 0.707 208 S HN 1.625 nan 8.310 nan 0.000 0.764 209 I N 2.751 123.347 120.570 0.044 0.000 2.325 209 I HA 0.418 4.614 4.170 0.044 0.000 0.291 209 I C 0.514 176.652 176.117 0.034 0.000 1.019 209 I CA -0.177 61.142 61.300 0.032 0.000 1.302 209 I CB 1.022 39.038 38.000 0.026 0.000 1.401 209 I HN 0.282 nan 8.210 nan 0.000 0.485 210 K N 4.924 125.344 120.400 0.033 0.000 2.349 210 K HA 0.137 4.484 4.320 0.044 0.000 0.288 210 K C 0.752 177.369 176.600 0.028 0.000 1.058 210 K CA -0.542 55.771 56.287 0.044 0.000 0.953 210 K CB 0.887 33.424 32.500 0.061 0.000 0.997 210 K HN 0.393 nan 8.250 nan 0.000 0.477 211 L N 4.059 125.283 121.223 0.003 0.000 2.012 211 L HA -0.215 4.151 4.340 0.044 0.000 0.210 211 L C 2.022 178.887 176.870 -0.007 0.000 1.073 211 L CA 1.846 56.643 54.840 -0.071 0.000 0.748 211 L CB -0.892 41.037 42.059 -0.216 0.000 0.891 211 L HN 0.858 nan 8.230 nan 0.000 0.431 212 H N -0.745 118.280 119.070 -0.075 0.000 2.394 212 H HA -0.160 4.423 4.556 0.044 0.000 0.297 212 H C -0.624 174.675 175.328 -0.048 0.000 1.113 212 H CA 1.731 57.748 56.048 -0.053 0.000 1.277 212 H CB -0.309 29.457 29.762 0.006 0.000 1.370 212 H HN 0.297 nan 8.280 nan 0.000 0.506 213 P HA -0.073 nan 4.420 nan 0.000 0.221 213 P C 1.341 178.612 177.300 -0.048 0.000 1.155 213 P CA 0.662 63.739 63.100 -0.038 0.000 0.812 213 P CB 0.113 31.809 31.700 -0.006 0.000 0.801 214 L N -0.154 121.048 121.223 -0.035 0.000 2.095 214 L HA -0.033 4.334 4.340 0.044 0.000 0.204 214 L C 1.663 178.505 176.870 -0.047 0.000 1.080 214 L CA 1.801 56.619 54.840 -0.036 0.000 0.759 214 L CB -1.312 40.730 42.059 -0.028 0.000 0.914 214 L HN -0.103 nan 8.230 nan 0.000 0.439 215 D N -1.123 119.236 120.400 -0.068 0.000 2.324 215 D HA 0.157 4.823 4.640 0.044 0.000 0.235 215 D C 1.601 177.866 176.300 -0.058 0.000 1.095 215 D CA 0.804 54.765 54.000 -0.065 0.000 0.871 215 D CB -0.026 40.706 40.800 -0.113 0.000 0.906 215 D HN 0.313 nan 8.370 nan 0.000 0.522 216 G N -0.417 108.340 108.800 -0.071 0.000 2.299 216 G HA2 -0.312 3.674 3.960 0.044 0.000 0.237 216 G HA3 -0.312 3.674 3.960 0.044 0.000 0.237 216 G C 0.696 175.509 174.900 -0.146 0.000 1.027 216 G CA 0.807 45.859 45.100 -0.080 0.000 0.619 216 G HN 1.199 nan 8.290 nan 0.000 0.513 217 T N -4.032 110.423 114.554 -0.165 0.000 2.615 217 T HA 0.387 4.763 4.350 0.044 0.000 0.177 217 T C -1.119 173.567 174.700 -0.024 0.000 2.437 217 T CA 0.615 62.555 62.100 -0.267 0.000 1.009 217 T CB 0.061 68.682 68.868 -0.412 0.000 2.517 217 T HN 2.059 nan 8.240 nan 0.000 0.286 218 N N 0.069 118.866 118.700 0.161 0.000 7.062 218 N HA 0.240 5.007 4.740 0.044 0.000 0.097 218 N C -0.735 174.721 175.510 -0.091 0.000 0.921 218 N CA 0.085 53.163 53.050 0.048 0.000 1.240 218 N CB 1.221 39.657 38.487 -0.085 0.000 1.293 218 N HN 0.896 nan 8.380 nan 0.000 1.160 219 K N 0.258 120.508 120.400 -0.250 0.000 3.130 219 K HA 0.135 4.482 4.320 0.044 0.000 0.201 219 K C -1.285 175.115 176.600 -0.333 0.000 1.981 219 K CA -0.112 55.856 56.287 -0.531 0.000 1.473 219 K CB 0.357 32.730 32.500 -0.212 0.000 2.283 219 K HN 0.394 nan 8.250 nan 0.000 0.609 220 D N 2.626 122.941 120.400 -0.143 0.000 2.391 220 D HA 0.178 4.845 4.640 0.044 0.000 0.245 220 D C -0.936 175.331 176.300 -0.055 0.000 1.069 220 D CA -0.385 53.567 54.000 -0.080 0.000 0.831 220 D CB 1.650 42.428 40.800 -0.035 0.000 1.204 220 D HN -0.055 nan 8.370 nan 0.000 0.503 221 K N 2.213 122.588 120.400 -0.042 0.000 4.219 221 K HA -0.244 4.102 4.320 0.044 0.000 0.459 221 K C -0.584 176.015 176.600 -0.002 0.000 1.025 221 K CA 1.060 57.336 56.287 -0.019 0.000 0.929 221 K CB -0.121 32.374 32.500 -0.008 0.000 1.918 221 K HN 0.480 nan 8.250 nan 0.000 0.276 222 Q N 2.937 122.746 119.800 0.016 0.000 3.571 222 Q HA -0.008 4.358 4.340 0.044 0.000 0.155 222 Q C -1.791 174.257 176.000 0.080 0.000 0.894 222 Q CA -0.282 55.545 55.803 0.041 0.000 1.347 222 Q CB -0.105 28.664 28.738 0.051 0.000 1.337 222 Q HN 0.628 nan 8.270 nan 0.000 0.649 223 D N 1.564 121.989 120.400 0.042 0.000 8.243 223 D HA -0.203 4.464 4.640 0.044 0.000 0.131 223 D C 0.412 176.722 176.300 0.016 0.000 1.185 223 D CA 1.560 55.568 54.000 0.014 0.000 0.889 223 D CB -0.213 40.564 40.800 -0.039 0.000 1.714 223 D HN 0.672 nan 8.370 nan 0.000 0.978 224 W N 0.178 121.459 121.300 -0.032 0.000 3.797 224 W HA 0.011 4.696 4.660 0.043 0.000 0.155 224 W C 1.707 178.245 176.519 0.033 0.000 0.873 224 W CA -0.263 57.076 57.345 -0.010 0.000 1.458 224 W CB -0.313 29.119 29.460 -0.047 0.000 0.547 224 W HN 0.095 nan 8.180 nan 0.000 0.942 225 K N 0.951 121.417 120.400 0.110 0.000 2.173 225 K HA -0.212 4.135 4.320 0.044 0.000 0.207 225 K C 1.357 178.146 176.600 0.314 0.000 1.046 225 K CA 1.730 58.068 56.287 0.085 0.000 0.929 225 K CB -0.756 31.733 32.500 -0.019 0.000 0.720 225 K HN -0.128 nan 8.250 nan 0.000 0.453 226 K N 0.710 121.222 120.400 0.186 0.000 2.173 226 K HA -0.072 4.274 4.320 0.044 0.000 0.207 226 K C 1.701 178.429 176.600 0.213 0.000 1.046 226 K CA 0.817 57.185 56.287 0.136 0.000 0.929 226 K CB -0.517 31.998 32.500 0.027 0.000 0.720 226 K HN 0.185 nan 8.250 nan 0.000 0.453 227 L N -0.153 121.274 121.223 0.339 0.000 2.353 227 L HA -0.139 4.228 4.340 0.044 0.000 0.220 227 L C 1.880 179.089 176.870 0.564 0.000 1.133 227 L CA 1.743 56.820 54.840 0.395 0.000 0.798 227 L CB -0.443 41.854 42.059 0.396 0.000 0.922 227 L HN 0.388 nan 8.230 nan 0.000 0.445 228 H N -1.493 117.847 119.070 0.450 0.000 2.486 228 H HA 0.023 4.605 4.556 0.044 0.000 0.287 228 H C 2.240 177.640 175.328 0.119 0.000 1.010 228 H CA 1.305 57.502 56.048 0.249 0.000 1.324 228 H CB 0.311 30.205 29.762 0.220 0.000 1.446 228 H HN 0.176 nan 8.280 nan 0.000 0.537 229 K N 0.038 120.428 120.400 -0.015 0.000 2.057 229 K HA -0.100 4.246 4.320 0.044 0.000 0.206 229 K C 0.911 177.457 176.600 -0.091 0.000 1.050 229 K CA 1.727 57.957 56.287 -0.095 0.000 0.935 229 K CB 0.151 32.652 32.500 0.003 0.000 0.715 229 K HN 0.524 nan 8.250 nan 0.000 0.439 230 D N -0.879 119.513 120.400 -0.013 0.000 2.349 230 D HA -0.046 4.621 4.640 0.044 0.000 0.214 230 D C 1.359 177.643 176.300 -0.027 0.000 1.063 230 D CA 0.003 53.984 54.000 -0.032 0.000 0.847 230 D CB 0.229 41.026 40.800 -0.005 0.000 0.933 230 D HN -0.061 nan 8.370 nan 0.000 0.513 231 V N 0.086 120.001 119.914 0.003 0.000 2.323 231 V HA -0.158 3.988 4.120 0.044 0.000 0.244 231 V C 2.306 178.335 176.094 -0.108 0.000 1.041 231 V CA 1.329 63.647 62.300 0.030 0.000 1.025 231 V CB 0.036 31.953 31.823 0.157 0.000 0.656 231 V HN 0.292 nan 8.190 nan 0.000 0.451 232 V N -0.484 119.298 119.914 -0.221 0.000 2.719 232 V HA -0.146 4.001 4.120 0.044 0.000 0.252 232 V C 1.881 177.619 176.094 -0.593 0.000 1.065 232 V CA 2.202 64.287 62.300 -0.358 0.000 1.086 232 V CB -0.006 31.605 31.823 -0.354 0.000 0.700 232 V HN 0.611 nan 8.190 nan 0.000 0.467 233 D N -0.356 119.795 120.400 -0.414 0.000 2.154 233 D HA -0.045 4.621 4.640 0.044 0.000 0.211 233 D C 2.321 178.472 176.300 -0.249 0.000 0.977 233 D CA 1.531 55.322 54.000 -0.347 0.000 0.869 233 D CB -0.223 40.502 40.800 -0.125 0.000 1.022 233 D HN 0.334 nan 8.370 nan 0.000 0.461 234 S N 0.288 115.905 115.700 -0.138 0.000 2.461 234 S HA -0.233 4.264 4.470 0.044 0.000 0.249 234 S C 1.865 176.420 174.600 -0.075 0.000 1.012 234 S CA 0.988 59.150 58.200 -0.064 0.000 0.982 234 S CB -0.312 62.877 63.200 -0.019 0.000 0.764 234 S HN 0.358 nan 8.310 nan 0.000 0.506 235 A N -0.049 122.666 122.820 -0.175 0.000 2.016 235 A HA 0.051 4.398 4.320 0.044 0.000 0.217 235 A C 1.635 179.228 177.584 0.015 0.000 1.162 235 A CA 0.790 52.741 52.037 -0.142 0.000 0.662 235 A CB -0.415 18.411 19.000 -0.290 0.000 0.812 235 A HN 0.531 nan 8.150 nan 0.000 0.450 236 Y N -0.452 119.845 120.300 -0.006 0.000 2.448 236 Y HA 0.089 4.665 4.550 0.044 0.000 0.289 236 Y C 2.142 178.038 175.900 -0.008 0.000 1.114 236 Y CA 0.231 58.327 58.100 -0.007 0.000 1.235 236 Y CB -0.767 37.686 38.460 -0.011 0.000 1.045 236 Y HN 0.547 nan 8.280 nan 0.000 0.554 237 E N 0.372 120.640 120.200 0.113 0.000 2.058 237 E HA -0.173 4.204 4.350 0.044 0.000 0.194 237 E C 2.161 178.786 176.600 0.042 0.000 0.997 237 E CA 1.788 58.224 56.400 0.061 0.000 0.801 237 E CB -0.206 29.508 29.700 0.024 0.000 0.746 237 E HN 0.125 nan 8.360 nan 0.000 0.450 238 V N 0.993 120.923 119.914 0.028 0.000 2.214 238 V HA -0.344 3.803 4.120 0.044 0.000 0.247 238 V C 2.404 178.490 176.094 -0.013 0.000 1.051 238 V CA 2.303 64.601 62.300 -0.004 0.000 1.003 238 V CB -0.517 31.298 31.823 -0.014 0.000 0.635 238 V HN 0.375 nan 8.190 nan 0.000 0.447 239 I N -0.476 120.106 120.570 0.021 0.000 2.091 239 I HA -0.403 3.793 4.170 0.044 0.000 0.240 239 I C 2.503 178.637 176.117 0.030 0.000 1.046 239 I CA 2.187 63.505 61.300 0.030 0.000 1.306 239 I CB -0.551 37.495 38.000 0.077 0.000 1.018 239 I HN 0.291 nan 8.210 nan 0.000 0.404 240 K N -0.217 120.210 120.400 0.044 0.000 2.293 240 K HA -0.214 4.133 4.320 0.044 0.000 0.204 240 K C 1.774 178.387 176.600 0.022 0.000 1.045 240 K CA 1.222 57.528 56.287 0.033 0.000 0.933 240 K CB -0.091 32.434 32.500 0.041 0.000 0.736 240 K HN 0.184 nan 8.250 nan 0.000 0.463 241 L N 0.151 121.380 121.223 0.011 0.000 2.269 241 L HA 0.041 4.407 4.340 0.044 0.000 0.200 241 L C 1.988 178.852 176.870 -0.010 0.000 1.069 241 L CA 1.507 56.347 54.840 0.001 0.000 0.804 241 L CB -0.030 42.027 42.059 -0.004 0.000 0.987 241 L HN -0.081 nan 8.230 nan 0.000 0.468 242 K N -1.497 118.874 120.400 -0.047 0.000 2.335 242 K HA 0.187 4.534 4.320 0.044 0.000 0.195 242 K C 0.994 177.567 176.600 -0.044 0.000 1.058 242 K CA 0.811 57.036 56.287 -0.104 0.000 0.988 242 K CB 0.478 32.830 32.500 -0.247 0.000 0.880 242 K HN 0.308 nan 8.250 nan 0.000 0.513 243 G N 0.503 109.309 108.800 0.010 0.000 2.157 243 G HA2 -0.269 3.718 3.960 0.044 0.000 0.239 243 G HA3 -0.269 3.718 3.960 0.044 0.000 0.239 243 G C -0.276 174.809 174.900 0.307 0.000 0.982 243 G CA 0.608 45.799 45.100 0.150 0.000 0.650 243 G HN 0.502 nan 8.290 nan 0.000 0.527 244 Y N -3.608 116.684 120.300 -0.013 0.000 2.970 244 Y HA 0.640 5.216 4.550 0.043 0.000 0.396 244 Y C -0.761 175.112 175.900 -0.044 0.000 1.171 244 Y CA -0.689 57.392 58.100 -0.032 0.000 1.197 244 Y CB 0.399 38.821 38.460 -0.063 0.000 1.550 244 Y HN 0.604 nan 8.280 nan 0.000 0.470 245 T N 0.838 115.401 114.554 0.016 0.000 2.841 245 T HA 0.656 5.033 4.350 0.044 0.000 0.283 245 T C -0.044 174.630 174.700 -0.044 0.000 1.000 245 T CA 0.260 62.315 62.100 -0.075 0.000 0.977 245 T CB 1.205 70.074 68.868 0.001 0.000 0.979 245 T HN 1.196 nan 8.240 nan 0.000 0.446 246 S N 2.300 117.880 115.700 -0.199 0.000 3.364 246 S HA 0.093 4.589 4.470 0.044 0.000 0.257 246 S C 1.350 175.846 174.600 -0.174 0.000 1.098 246 S CA -0.563 57.479 58.200 -0.263 0.000 0.888 246 S CB -0.519 62.345 63.200 -0.560 0.000 0.925 246 S HN 0.758 nan 8.310 nan 0.000 0.442 247 W N 2.977 124.287 121.300 0.017 0.000 2.354 247 W HA 0.175 4.862 4.660 0.044 0.000 0.315 247 W C 2.972 179.481 176.519 -0.017 0.000 1.206 247 W CA 0.925 58.267 57.345 -0.004 0.000 1.290 247 W CB -0.386 29.058 29.460 -0.028 0.000 1.152 247 W HN 0.492 nan 8.180 nan 0.000 0.489 248 A N 0.261 123.192 122.820 0.184 0.000 1.968 248 A HA -0.089 4.257 4.320 0.044 0.000 0.217 248 A C 1.828 179.447 177.584 0.058 0.000 1.169 248 A CA 1.307 53.395 52.037 0.085 0.000 0.638 248 A CB -0.838 18.180 19.000 0.030 0.000 0.812 248 A HN 0.282 nan 8.150 nan 0.000 0.446 249 I N -0.326 120.272 120.570 0.047 0.000 2.090 249 I HA -0.191 4.006 4.170 0.044 0.000 0.236 249 I C 2.829 178.965 176.117 0.031 0.000 1.064 249 I CA 1.237 62.552 61.300 0.024 0.000 1.324 249 I CB -1.129 36.877 38.000 0.010 0.000 1.044 249 I HN 0.375 nan 8.210 nan 0.000 0.399 250 G N 1.611 110.438 108.800 0.044 0.000 2.574 250 G HA2 -0.272 3.714 3.960 0.044 0.000 0.220 250 G HA3 -0.272 3.714 3.960 0.044 0.000 0.220 250 G C 1.726 176.663 174.900 0.062 0.000 1.173 250 G CA 1.032 46.165 45.100 0.055 0.000 0.772 250 G HN 0.280 nan 8.290 nan 0.000 0.585 251 L N 0.533 121.806 121.223 0.083 0.000 2.012 251 L HA -0.123 4.243 4.340 0.044 0.000 0.210 251 L C 3.132 180.028 176.870 0.042 0.000 1.073 251 L CA 1.405 56.285 54.840 0.067 0.000 0.748 251 L CB -0.624 41.478 42.059 0.072 0.000 0.891 251 L HN 0.400 nan 8.230 nan 0.000 0.431 252 S N -0.307 115.413 115.700 0.033 0.000 2.389 252 S HA -0.215 4.282 4.470 0.044 0.000 0.231 252 S C 1.923 176.521 174.600 -0.003 0.000 1.052 252 S CA 1.955 60.165 58.200 0.017 0.000 1.053 252 S CB -0.272 62.932 63.200 0.007 0.000 0.886 252 S HN 0.209 nan 8.310 nan 0.000 0.456 253 V N 1.586 121.499 119.914 -0.002 0.000 2.488 253 V HA 0.045 4.191 4.120 0.044 0.000 0.246 253 V C 2.848 178.933 176.094 -0.015 0.000 1.046 253 V CA 1.434 63.724 62.300 -0.017 0.000 1.053 253 V CB -1.148 30.670 31.823 -0.008 0.000 0.679 253 V HN 0.631 nan 8.190 nan 0.000 0.458 254 A N -0.035 122.791 122.820 0.009 0.000 1.972 254 A HA -0.290 4.056 4.320 0.044 0.000 0.219 254 A C 1.979 179.568 177.584 0.009 0.000 1.169 254 A CA 2.102 54.148 52.037 0.016 0.000 0.635 254 A CB -0.650 18.371 19.000 0.034 0.000 0.810 254 A HN 0.589 nan 8.150 nan 0.000 0.446 255 D N -0.663 119.743 120.400 0.010 0.000 2.104 255 D HA -0.157 4.509 4.640 0.044 0.000 0.194 255 D C 1.670 177.936 176.300 -0.057 0.000 0.994 255 D CA 1.178 55.191 54.000 0.021 0.000 0.830 255 D CB -0.119 40.718 40.800 0.061 0.000 0.959 255 D HN 0.219 nan 8.370 nan 0.000 0.452 256 L N 0.209 121.342 121.223 -0.150 0.000 2.093 256 L HA 0.097 4.464 4.340 0.044 0.000 0.208 256 L C 2.303 179.104 176.870 -0.115 0.000 1.085 256 L CA 1.579 56.266 54.840 -0.255 0.000 0.755 256 L CB -1.042 40.895 42.059 -0.203 0.000 0.904 256 L HN 0.105 nan 8.230 nan 0.000 0.435 257 A N -1.289 121.499 122.820 -0.053 0.000 1.968 257 A HA -0.198 4.149 4.320 0.044 0.000 0.217 257 A C 2.310 179.895 177.584 0.001 0.000 1.169 257 A CA 1.436 53.463 52.037 -0.016 0.000 0.638 257 A CB -0.423 18.576 19.000 -0.001 0.000 0.812 257 A HN 0.505 nan 8.150 nan 0.000 0.446 258 E N -0.341 119.864 120.200 0.008 0.000 2.047 258 E HA -0.146 4.230 4.350 0.044 0.000 0.191 258 E C 1.924 178.547 176.600 0.038 0.000 0.987 258 E CA 1.610 58.028 56.400 0.030 0.000 0.799 258 E CB -0.229 29.497 29.700 0.043 0.000 0.752 258 E HN 0.508 nan 8.360 nan 0.000 0.449 259 T N 1.846 116.432 114.554 0.052 0.000 2.597 259 T HA -0.237 4.139 4.350 0.044 0.000 0.267 259 T C 1.954 176.682 174.700 0.046 0.000 1.053 259 T CA 1.933 64.081 62.100 0.080 0.000 1.165 259 T CB -0.380 68.585 68.868 0.162 0.000 0.863 259 T HN 0.197 nan 8.240 nan 0.000 0.427 260 I N 0.617 121.200 120.570 0.022 0.000 2.099 260 I HA -0.194 4.003 4.170 0.044 0.000 0.239 260 I C 2.620 178.741 176.117 0.006 0.000 1.066 260 I CA 1.213 62.522 61.300 0.015 0.000 1.324 260 I CB -0.350 37.656 38.000 0.010 0.000 1.037 260 I HN 0.222 nan 8.210 nan 0.000 0.401 261 M N 0.192 119.799 119.600 0.012 0.000 2.159 261 M HA -0.188 4.319 4.480 0.044 0.000 0.263 261 M C 1.789 178.095 176.300 0.010 0.000 1.063 261 M CA 1.761 57.070 55.300 0.014 0.000 1.110 261 M CB -1.088 31.526 32.600 0.023 0.000 1.374 261 M HN 0.149 nan 8.290 nan 0.000 0.411 262 K N -0.137 120.272 120.400 0.015 0.000 2.387 262 K HA 0.067 4.414 4.320 0.044 0.000 0.198 262 K C 0.166 176.771 176.600 0.007 0.000 1.022 262 K CA -0.196 56.099 56.287 0.014 0.000 1.128 262 K CB 0.040 32.554 32.500 0.024 0.000 0.853 262 K HN 0.177 nan 8.250 nan 0.000 0.523 263 N N 1.247 119.945 118.700 -0.002 0.000 2.725 263 N HA -0.200 4.566 4.740 0.044 0.000 0.251 263 N C 0.104 175.620 175.510 0.010 0.000 1.031 263 N CA 0.309 53.349 53.050 -0.016 0.000 0.720 263 N CB -1.240 37.224 38.487 -0.038 0.000 0.930 263 N HN 0.264 nan 8.380 nan 0.000 0.543 264 L N -1.140 120.103 121.223 0.034 0.000 2.179 264 L HA -0.007 4.359 4.340 0.044 0.000 0.208 264 L C 1.270 178.170 176.870 0.051 0.000 1.096 264 L CA 0.863 55.731 54.840 0.047 0.000 0.779 264 L CB -0.186 41.914 42.059 0.068 0.000 0.922 264 L HN 0.533 nan 8.230 nan 0.000 0.443 265 C N 0.883 120.219 119.300 0.061 0.000 4.614 265 C HA -0.143 4.344 4.460 0.044 0.000 0.300 265 C C 0.837 175.864 174.990 0.061 0.000 1.301 265 C CA -0.126 58.925 59.018 0.056 0.000 2.073 265 C CB -2.702 25.059 27.740 0.034 0.000 1.219 265 C HN 0.430 nan 8.230 nan 0.000 0.772 266 R N -0.078 120.479 120.500 0.095 0.000 2.486 266 R HA 0.617 4.983 4.340 0.044 0.000 0.286 266 R C -0.080 176.247 176.300 0.046 0.000 0.999 266 R CA -0.555 55.585 56.100 0.065 0.000 0.993 266 R CB 1.124 31.482 30.300 0.098 0.000 1.084 266 R HN 0.234 nan 8.270 nan 0.000 0.487 267 V N 4.440 124.324 119.914 -0.050 0.000 2.385 267 V HA 0.186 4.333 4.120 0.044 0.000 0.269 267 V C 0.004 176.031 176.094 -0.113 0.000 1.043 267 V CA -0.180 62.121 62.300 0.002 0.000 0.906 267 V CB 0.602 32.450 31.823 0.041 0.000 0.995 267 V HN 0.648 nan 8.190 nan 0.000 0.467 268 H N 5.978 125.200 119.070 0.253 0.000 2.637 268 H HA 0.364 4.944 4.556 0.041 0.000 0.363 268 H C -2.574 172.941 175.328 0.311 0.000 1.131 268 H CA -2.125 54.085 56.048 0.271 0.000 1.183 268 H CB 2.656 32.500 29.762 0.136 0.000 1.637 268 H HN 0.342 nan 8.280 nan 0.000 0.531 269 P HA 0.026 nan 4.420 nan 0.000 0.260 269 P C -0.182 177.247 177.300 0.215 0.000 1.651 269 P CA -0.125 63.200 63.100 0.376 0.000 1.139 269 P CB 0.032 31.988 31.700 0.426 0.000 1.756 270 V N 0.224 120.243 119.914 0.175 0.000 3.046 270 V HA 0.654 4.801 4.120 0.044 0.000 0.316 270 V C 0.054 176.216 176.094 0.114 0.000 1.104 270 V CA -1.261 61.114 62.300 0.124 0.000 1.006 270 V CB 1.867 33.759 31.823 0.115 0.000 1.058 270 V HN 0.278 nan 8.190 nan 0.000 0.440 271 S N 1.976 117.751 115.700 0.125 0.000 2.448 271 S HA 0.658 5.155 4.470 0.044 0.000 0.279 271 S C 0.127 174.893 174.600 0.276 0.000 1.195 271 S CA 0.192 58.505 58.200 0.188 0.000 1.051 271 S CB -0.509 62.807 63.200 0.194 0.000 0.948 271 S HN 1.269 nan 8.310 nan 0.000 0.493 272 T N 2.992 117.664 114.554 0.197 0.000 2.888 272 T HA 0.517 4.894 4.350 0.044 0.000 0.288 272 T C -0.225 174.205 174.700 -0.449 0.000 1.063 272 T CA -0.983 61.143 62.100 0.043 0.000 1.010 272 T CB 0.922 69.750 68.868 -0.067 0.000 1.214 272 T HN 0.602 nan 8.240 nan 0.000 0.533 273 M N 2.979 122.057 119.600 -0.870 0.000 2.292 273 M HA 0.329 4.836 4.480 0.044 0.000 0.342 273 M C 0.294 176.409 176.300 -0.309 0.000 1.538 273 M CA -0.378 54.338 55.300 -0.973 0.000 1.163 273 M CB 0.128 32.173 32.600 -0.925 0.000 1.823 273 M HN 0.582 nan 8.290 nan 0.000 0.462 274 V N 2.251 122.067 119.914 -0.162 0.000 3.121 274 V HA 0.335 4.482 4.120 0.044 0.000 0.344 274 V C 0.479 176.683 176.094 0.184 0.000 1.390 274 V CA -0.549 61.823 62.300 0.119 0.000 1.177 274 V CB -0.767 31.085 31.823 0.048 0.000 1.163 274 V HN 0.823 nan 8.190 nan 0.000 0.484 275 K N 3.068 123.483 120.400 0.026 0.000 2.436 275 K HA 0.029 4.376 4.320 0.044 0.000 0.282 275 K C 0.657 177.193 176.600 -0.107 0.000 1.044 275 K CA 1.083 57.341 56.287 -0.048 0.000 1.028 275 K CB -0.018 32.426 32.500 -0.093 0.000 0.919 275 K HN 0.899 nan 8.250 nan 0.000 0.474 276 D N 2.314 122.645 120.400 -0.115 0.000 2.699 276 D HA -0.232 4.435 4.640 0.044 0.000 0.239 276 D C -1.392 174.692 176.300 -0.360 0.000 1.136 276 D CA 0.861 54.744 54.000 -0.194 0.000 0.668 276 D CB -2.072 38.609 40.800 -0.198 0.000 1.060 276 D HN 0.287 nan 8.370 nan 0.000 0.429 277 F N 0.946 120.776 119.950 -0.200 0.000 2.646 277 F HA 0.420 4.974 4.527 0.045 0.000 0.364 277 F C -0.302 175.353 175.800 -0.242 0.000 1.137 277 F CA -0.806 56.967 58.000 -0.379 0.000 1.085 277 F CB 0.781 39.572 39.000 -0.348 0.000 1.331 277 F HN 0.092 nan 8.300 nan 0.000 0.472 278 Y N 0.593 120.980 120.300 0.145 0.000 4.545 278 Y HA -0.093 4.483 4.550 0.044 0.000 0.244 278 Y C 1.324 177.247 175.900 0.038 0.000 1.121 278 Y CA 0.142 58.288 58.100 0.078 0.000 2.110 278 Y CB -1.623 36.878 38.460 0.068 0.000 1.623 278 Y HN 0.911 nan 8.280 nan 0.000 0.711 279 G N -0.076 108.778 108.800 0.090 0.000 2.160 279 G HA2 -0.327 3.659 3.960 0.044 0.000 0.251 279 G HA3 -0.327 3.659 3.960 0.044 0.000 0.251 279 G C 0.121 175.038 174.900 0.030 0.000 1.008 279 G CA 0.103 45.226 45.100 0.038 0.000 0.724 279 G HN 0.565 nan 8.290 nan 0.000 0.514 280 I N 0.311 120.909 120.570 0.046 0.000 2.416 280 I HA 0.210 4.406 4.170 0.044 0.000 0.288 280 I C 1.444 177.537 176.117 -0.041 0.000 1.051 280 I CA -0.267 61.046 61.300 0.022 0.000 1.375 280 I CB 1.044 39.087 38.000 0.071 0.000 1.407 280 I HN 0.048 nan 8.210 nan 0.000 0.516 281 K N 4.056 124.407 120.400 -0.082 0.000 2.354 281 K HA 0.141 4.487 4.320 0.044 0.000 0.194 281 K C -0.335 176.146 176.600 -0.198 0.000 1.045 281 K CA 0.127 56.338 56.287 -0.126 0.000 1.026 281 K CB 0.206 32.633 32.500 -0.121 0.000 0.866 281 K HN 0.670 nan 8.250 nan 0.000 0.530 282 D N -0.096 120.146 120.400 -0.264 0.000 2.525 282 D HA 0.120 4.786 4.640 0.044 0.000 0.249 282 D C -0.399 175.766 176.300 -0.226 0.000 1.072 282 D CA -0.892 52.837 54.000 -0.453 0.000 1.067 282 D CB 0.170 40.314 40.800 -1.094 0.000 1.282 282 D HN -0.308 nan 8.370 nan 0.000 0.587 283 N N -0.442 118.163 118.700 -0.158 0.000 2.744 283 N HA 0.262 5.028 4.740 0.044 0.000 0.290 283 N C -1.190 174.587 175.510 0.444 0.000 1.206 283 N CA 0.008 53.213 53.050 0.258 0.000 1.119 283 N CB -0.047 38.806 38.487 0.610 0.000 1.449 283 N HN 0.223 nan 8.380 nan 0.000 0.514 284 V N 1.742 121.799 119.914 0.238 0.000 2.709 284 V HA 0.470 4.617 4.120 0.044 0.000 0.308 284 V C -0.343 175.821 176.094 0.117 0.000 1.062 284 V CA -0.911 61.543 62.300 0.256 0.000 0.901 284 V CB 1.422 33.351 31.823 0.178 0.000 1.003 284 V HN 0.142 nan 8.190 nan 0.000 0.425 285 F N 4.759 124.793 119.950 0.140 0.000 2.420 285 F HA 0.845 5.398 4.527 0.043 0.000 0.342 285 F C 0.045 175.899 175.800 0.091 0.000 1.113 285 F CA -0.324 57.736 58.000 0.101 0.000 1.059 285 F CB 1.416 40.491 39.000 0.126 0.000 1.128 285 F HN 0.256 nan 8.300 nan 0.000 0.475 286 L N 0.727 122.062 121.223 0.187 0.000 2.630 286 L HA 0.482 4.849 4.340 0.044 0.000 0.258 286 L C -0.663 176.265 176.870 0.098 0.000 1.072 286 L CA -0.957 53.966 54.840 0.139 0.000 0.885 286 L CB 1.992 44.109 42.059 0.097 0.000 1.502 286 L HN 0.263 nan 8.230 nan 0.000 0.406 287 S N 1.016 116.765 115.700 0.081 0.000 2.554 287 S HA 0.798 5.295 4.470 0.044 0.000 0.278 287 S C -0.856 173.753 174.600 0.014 0.000 1.242 287 S CA -0.351 57.889 58.200 0.066 0.000 1.051 287 S CB 1.161 64.414 63.200 0.089 0.000 0.986 287 S HN 0.279 nan 8.310 nan 0.000 0.502 288 L N 3.330 124.552 121.223 -0.002 0.000 2.465 288 L HA 0.512 4.879 4.340 0.044 0.000 0.257 288 L C -2.621 174.234 176.870 -0.025 0.000 0.988 288 L CA -1.972 52.828 54.840 -0.067 0.000 0.827 288 L CB 2.072 44.026 42.059 -0.175 0.000 1.397 288 L HN 0.331 nan 8.230 nan 0.000 0.410 289 P HA 0.209 nan 4.420 nan 0.000 0.269 289 P C -1.092 176.167 177.300 -0.068 0.000 1.252 289 P CA -0.221 62.812 63.100 -0.113 0.000 0.780 289 P CB 0.176 31.551 31.700 -0.542 0.000 0.829 290 C N 3.688 123.013 119.300 0.042 0.000 2.411 290 C HA 0.449 4.935 4.460 0.044 0.000 0.330 290 C C 0.581 175.625 174.990 0.090 0.000 1.224 290 C CA -0.750 58.296 59.018 0.047 0.000 1.770 290 C CB 1.640 29.420 27.740 0.067 0.000 2.297 290 C HN 0.320 nan 8.230 nan 0.000 0.507 291 V N 3.833 123.783 119.914 0.060 0.000 2.530 291 V HA 0.332 4.478 4.120 0.044 0.000 0.282 291 V C 0.080 176.240 176.094 0.109 0.000 1.048 291 V CA 0.138 62.486 62.300 0.078 0.000 0.997 291 V CB 0.723 32.573 31.823 0.044 0.000 0.987 291 V HN 0.633 nan 8.190 nan 0.000 0.477 292 L N 6.066 127.373 121.223 0.140 0.000 2.346 292 L HA 0.657 5.024 4.340 0.044 0.000 0.274 292 L C 0.175 177.095 176.870 0.084 0.000 1.007 292 L CA -0.448 54.465 54.840 0.122 0.000 0.818 292 L CB 1.719 43.859 42.059 0.135 0.000 1.284 292 L HN 0.879 nan 8.230 nan 0.000 0.424 293 N N -0.632 118.103 118.700 0.058 0.000 3.439 293 N HA 0.250 5.017 4.740 0.044 0.000 0.343 293 N C -0.604 174.889 175.510 -0.027 0.000 1.597 293 N CA -0.649 52.404 53.050 0.005 0.000 0.733 293 N CB 1.047 39.522 38.487 -0.020 0.000 1.973 293 N HN 0.564 nan 8.380 nan 0.000 0.646 294 D N -1.475 118.841 120.400 -0.140 0.000 2.371 294 D HA -0.069 4.597 4.640 0.044 0.000 0.221 294 D C 0.454 176.683 176.300 -0.118 0.000 0.986 294 D CA 1.096 55.001 54.000 -0.159 0.000 0.899 294 D CB -0.566 40.118 40.800 -0.193 0.000 0.902 294 D HN 0.578 nan 8.370 nan 0.000 0.530 295 H N -1.045 118.088 119.070 0.105 0.000 2.520 295 H HA 0.461 5.045 4.556 0.047 0.000 0.284 295 H C 1.376 176.831 175.328 0.211 0.000 1.037 295 H CA -0.413 55.730 56.048 0.158 0.000 1.168 295 H CB 0.791 30.674 29.762 0.200 0.000 1.497 295 H HN 0.271 nan 8.280 nan 0.000 0.547 296 G N 1.498 110.430 108.800 0.220 0.000 2.669 296 G HA2 -0.266 3.720 3.960 0.044 0.000 0.250 296 G HA3 -0.266 3.720 3.960 0.044 0.000 0.250 296 G C -0.414 174.592 174.900 0.177 0.000 1.247 296 G CA -0.304 44.899 45.100 0.173 0.000 0.958 296 G HN 0.129 nan 8.290 nan 0.000 0.559 297 I N 2.919 123.608 120.570 0.198 0.000 2.347 297 I HA 0.287 4.483 4.170 0.044 0.000 0.294 297 I C 1.693 177.894 176.117 0.139 0.000 1.090 297 I CA 1.113 62.505 61.300 0.154 0.000 1.314 297 I CB 0.698 38.782 38.000 0.139 0.000 1.423 297 I HN 0.582 nan 8.210 nan 0.000 0.503 298 S N 5.808 121.568 115.700 0.100 0.000 2.446 298 S HA 0.083 4.579 4.470 0.044 0.000 0.225 298 S C 0.741 175.364 174.600 0.039 0.000 1.016 298 S CA 0.666 58.903 58.200 0.062 0.000 0.943 298 S CB 0.197 63.431 63.200 0.058 0.000 0.786 298 S HN 0.765 nan 8.310 nan 0.000 0.508 299 N N -0.661 118.066 118.700 0.044 0.000 3.227 299 N HA 0.398 5.164 4.740 0.044 0.000 0.241 299 N C -2.032 173.490 175.510 0.019 0.000 1.480 299 N CA -0.526 52.543 53.050 0.032 0.000 0.886 299 N CB 1.147 39.645 38.487 0.019 0.000 1.406 299 N HN 0.115 nan 8.380 nan 0.000 0.514 300 I N 1.309 121.886 120.570 0.011 0.000 2.509 300 I HA 0.344 4.540 4.170 0.044 0.000 0.293 300 I C -0.519 175.560 176.117 -0.064 0.000 1.020 300 I CA -0.839 60.427 61.300 -0.057 0.000 1.088 300 I CB 2.203 40.112 38.000 -0.152 0.000 1.267 300 I HN 0.155 nan 8.210 nan 0.000 0.430 301 V N 6.815 126.658 119.914 -0.120 0.000 2.353 301 V HA 0.176 4.322 4.120 0.044 0.000 0.264 301 V C 0.288 176.308 176.094 -0.124 0.000 1.049 301 V CA -0.690 61.529 62.300 -0.134 0.000 0.896 301 V CB 0.520 32.213 31.823 -0.217 0.000 1.025 301 V HN 0.588 nan 8.190 nan 0.000 0.475 302 K N 6.165 126.533 120.400 -0.053 0.000 2.237 302 K HA 0.293 4.639 4.320 0.044 0.000 0.283 302 K C 0.236 176.855 176.600 0.032 0.000 1.080 302 K CA 0.220 56.519 56.287 0.020 0.000 0.965 302 K CB 0.107 32.635 32.500 0.047 0.000 1.098 302 K HN 0.628 nan 8.250 nan 0.000 0.434 303 M N 1.613 121.256 119.600 0.071 0.000 2.163 303 M HA 0.135 4.641 4.480 0.044 0.000 0.305 303 M C 0.500 176.855 176.300 0.091 0.000 1.166 303 M CA 0.153 55.443 55.300 -0.016 0.000 1.132 303 M CB 0.531 33.051 32.600 -0.132 0.000 1.413 303 M HN 0.223 nan 8.290 nan 0.000 0.478 304 K N 2.644 123.058 120.400 0.023 0.000 2.484 304 K HA 0.452 4.798 4.320 0.044 0.000 0.226 304 K C -1.399 175.195 176.600 -0.010 0.000 1.031 304 K CA -0.173 56.138 56.287 0.041 0.000 1.026 304 K CB 0.290 32.801 32.500 0.019 0.000 1.412 304 K HN 0.623 nan 8.250 nan 0.000 0.492 305 L N 2.763 123.963 121.223 -0.038 0.000 2.421 305 L HA 0.369 4.735 4.340 0.044 0.000 0.263 305 L C 0.618 177.472 176.870 -0.027 0.000 1.122 305 L CA -0.966 53.818 54.840 -0.094 0.000 0.804 305 L CB 0.582 42.500 42.059 -0.235 0.000 1.150 305 L HN 0.288 nan 8.230 nan 0.000 0.457 306 K N 1.442 121.827 120.400 -0.025 0.000 2.102 306 K HA 0.259 4.605 4.320 0.044 0.000 0.244 306 K C -1.748 174.852 176.600 0.000 0.000 1.021 306 K CA -2.077 54.215 56.287 0.007 0.000 0.913 306 K CB 0.341 32.857 32.500 0.026 0.000 1.062 306 K HN 0.166 nan 8.250 nan 0.000 0.485 307 P HA -0.174 nan 4.420 nan 0.000 0.217 307 P C 1.096 178.405 177.300 0.015 0.000 1.150 307 P CA 1.298 64.410 63.100 0.020 0.000 0.832 307 P CB 0.045 31.761 31.700 0.026 0.000 0.787 308 N N 0.316 119.028 118.700 0.020 0.000 2.060 308 N HA -0.243 4.524 4.740 0.044 0.000 0.195 308 N C 1.530 177.049 175.510 0.015 0.000 1.028 308 N CA 1.495 54.561 53.050 0.026 0.000 0.861 308 N CB -0.281 38.231 38.487 0.041 0.000 1.029 308 N HN 0.184 nan 8.380 nan 0.000 0.428 309 E N 0.496 120.692 120.200 -0.006 0.000 2.016 309 E HA -0.193 4.183 4.350 0.044 0.000 0.190 309 E C 2.095 178.648 176.600 -0.078 0.000 0.985 309 E CA 1.510 57.881 56.400 -0.049 0.000 0.802 309 E CB -0.135 29.517 29.700 -0.081 0.000 0.762 309 E HN 0.669 nan 8.360 nan 0.000 0.448 310 E N 1.061 121.214 120.200 -0.079 0.000 2.204 310 E HA -0.251 4.125 4.350 0.044 0.000 0.194 310 E C 2.061 178.655 176.600 -0.010 0.000 0.989 310 E CA 0.859 57.214 56.400 -0.075 0.000 0.824 310 E CB -0.104 29.578 29.700 -0.029 0.000 0.756 310 E HN 0.141 nan 8.360 nan 0.000 0.477 311 Q N 1.245 121.046 119.800 0.002 0.000 1.993 311 Q HA -0.242 4.124 4.340 0.044 0.000 0.202 311 Q C 2.313 178.324 176.000 0.018 0.000 0.984 311 Q CA 2.165 57.979 55.803 0.019 0.000 0.837 311 Q CB -0.074 28.677 28.738 0.022 0.000 0.902 311 Q HN 0.361 nan 8.270 nan 0.000 0.423 312 Q N -0.647 119.158 119.800 0.009 0.000 2.197 312 Q HA -0.216 4.151 4.340 0.044 0.000 0.207 312 Q C 1.904 177.909 176.000 0.008 0.000 0.984 312 Q CA 1.347 57.157 55.803 0.011 0.000 0.869 312 Q CB -0.087 28.653 28.738 0.003 0.000 0.906 312 Q HN 0.321 nan 8.270 nan 0.000 0.426 313 L N 0.327 121.545 121.223 -0.009 0.000 2.027 313 L HA -0.203 4.164 4.340 0.044 0.000 0.206 313 L C 2.113 179.004 176.870 0.035 0.000 1.074 313 L CA 1.851 56.686 54.840 -0.007 0.000 0.745 313 L CB -0.482 41.544 42.059 -0.054 0.000 0.898 313 L HN 0.195 nan 8.230 nan 0.000 0.433 314 Q N -0.950 118.875 119.800 0.042 0.000 2.084 314 Q HA -0.197 4.170 4.340 0.044 0.000 0.202 314 Q C 2.110 178.141 176.000 0.052 0.000 0.978 314 Q CA 1.504 57.339 55.803 0.053 0.000 0.844 314 Q CB -0.042 28.726 28.738 0.050 0.000 0.898 314 Q HN 0.394 nan 8.270 nan 0.000 0.426 315 K N -0.215 120.211 120.400 0.044 0.000 2.209 315 K HA -0.063 4.283 4.320 0.044 0.000 0.204 315 K C 2.103 178.735 176.600 0.053 0.000 1.048 315 K CA 1.033 57.348 56.287 0.046 0.000 0.940 315 K CB 0.025 32.549 32.500 0.039 0.000 0.729 315 K HN 0.052 nan 8.250 nan 0.000 0.451 316 S N 0.914 116.647 115.700 0.054 0.000 2.371 316 S HA -0.056 4.441 4.470 0.044 0.000 0.224 316 S C 2.103 176.754 174.600 0.084 0.000 1.029 316 S CA 0.981 59.218 58.200 0.063 0.000 0.978 316 S CB -0.035 63.201 63.200 0.061 0.000 0.833 316 S HN 0.414 nan 8.310 nan 0.000 0.466 317 A N 0.672 123.546 122.820 0.089 0.000 1.972 317 A HA -0.111 4.236 4.320 0.044 0.000 0.219 317 A C 2.219 179.893 177.584 0.150 0.000 1.169 317 A CA 2.105 54.210 52.037 0.113 0.000 0.635 317 A CB -1.062 17.991 19.000 0.088 0.000 0.810 317 A HN 0.477 nan 8.150 nan 0.000 0.446 318 T N -1.440 113.189 114.554 0.125 0.000 2.735 318 T HA -0.094 4.282 4.350 0.044 0.000 0.256 318 T C 2.021 176.806 174.700 0.142 0.000 1.042 318 T CA 2.134 64.320 62.100 0.143 0.000 1.147 318 T CB -0.571 68.353 68.868 0.094 0.000 0.865 318 T HN 0.446 nan 8.240 nan 0.000 0.421 319 T N 2.345 116.954 114.554 0.091 0.000 2.737 319 T HA -0.050 4.326 4.350 0.044 0.000 0.269 319 T C 1.826 176.553 174.700 0.044 0.000 1.040 319 T CA 1.329 63.464 62.100 0.058 0.000 1.142 319 T CB -0.368 68.528 68.868 0.046 0.000 0.861 319 T HN 0.264 nan 8.240 nan 0.000 0.456 320 L N -0.690 120.576 121.223 0.073 0.000 2.162 320 L HA 0.099 4.466 4.340 0.044 0.000 0.205 320 L C 2.443 179.314 176.870 0.001 0.000 1.086 320 L CA 0.749 55.614 54.840 0.043 0.000 0.778 320 L CB -0.325 41.788 42.059 0.091 0.000 0.928 320 L HN 0.461 nan 8.230 nan 0.000 0.446 321 W N 1.307 122.572 121.300 -0.058 0.000 2.425 321 W HA -0.183 4.503 4.660 0.043 0.000 0.277 321 W C 1.622 178.104 176.519 -0.063 0.000 1.231 321 W CA 1.299 58.598 57.345 -0.076 0.000 1.248 321 W CB 0.103 29.544 29.460 -0.032 0.000 1.117 321 W HN 0.247 nan 8.180 nan 0.000 0.568 322 D N 0.731 121.050 120.400 -0.135 0.000 2.117 322 D HA -0.181 4.486 4.640 0.044 0.000 0.198 322 D C 2.208 178.374 176.300 -0.223 0.000 0.982 322 D CA 1.502 55.418 54.000 -0.140 0.000 0.828 322 D CB -0.393 40.393 40.800 -0.022 0.000 0.967 322 D HN 0.004 nan 8.370 nan 0.000 0.464 323 I N 0.862 121.308 120.570 -0.206 0.000 2.226 323 I HA -0.183 4.014 4.170 0.044 0.000 0.245 323 I C 0.750 176.689 176.117 -0.298 0.000 1.100 323 I CA 0.887 62.063 61.300 -0.206 0.000 1.374 323 I CB -1.110 36.797 38.000 -0.154 0.000 1.057 323 I HN 0.123 nan 8.210 nan 0.000 0.413 324 Q N 2.147 121.672 119.800 -0.458 0.000 2.903 324 Q HA -0.039 4.328 4.340 0.044 0.000 0.243 324 Q C 0.656 176.296 176.000 -0.599 0.000 1.366 324 Q CA 0.354 55.780 55.803 -0.628 0.000 0.898 324 Q CB -0.263 27.888 28.738 -0.979 0.000 1.718 324 Q HN 0.311 nan 8.270 nan 0.000 0.557 325 K N 1.540 121.740 120.400 -0.334 0.000 3.099 325 K HA 0.108 4.455 4.320 0.044 0.000 0.197 325 K C -1.222 175.287 176.600 -0.151 0.000 1.114 325 K CA -0.187 55.972 56.287 -0.213 0.000 1.024 325 K CB 0.692 33.088 32.500 -0.173 0.000 0.711 325 K HN 0.225 nan 8.250 nan 0.000 0.432 326 D N 1.001 121.316 120.400 -0.142 0.000 2.253 326 D HA 0.378 5.045 4.640 0.044 0.000 0.249 326 D C 0.108 176.371 176.300 -0.061 0.000 1.049 326 D CA -0.017 53.919 54.000 -0.106 0.000 0.929 326 D CB 1.265 42.016 40.800 -0.082 0.000 1.176 326 D HN 0.298 nan 8.370 nan 0.000 0.437 327 L N 1.290 122.480 121.223 -0.055 0.000 1.749 327 L HA -0.173 4.194 4.340 0.044 0.000 0.702 327 L C -0.534 176.336 176.870 0.001 0.000 1.204 327 L CA -0.159 54.663 54.840 -0.030 0.000 1.426 327 L CB -0.840 41.201 42.059 -0.030 0.000 2.258 327 L HN 0.624 nan 8.230 nan 0.000 0.996 328 K N 1.262 121.674 120.400 0.019 0.000 5.248 328 K HA -0.022 4.325 4.320 0.044 0.000 0.573 328 K C -0.042 176.647 176.600 0.148 0.000 2.577 328 K CA 1.292 57.611 56.287 0.053 0.000 2.028 328 K CB -0.140 32.408 32.500 0.082 0.000 2.551 328 K HN 1.230 nan 8.250 nan 0.000 0.155 329 F N 0.000 119.937 119.950 -0.022 0.000 2.286 329 F HA 0.000 4.554 4.527 0.045 0.000 0.279 329 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 329 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574