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 1t5g_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGCPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLAVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPAISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSAFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.730 176.600 0.217 0.000 0.988 6 K CA 0.000 56.377 56.287 0.151 0.000 0.838 6 K CB 0.000 32.678 32.500 0.297 0.000 1.064 7 P HA 0.528 nan 4.420 nan 0.000 0.296 7 P C -0.874 176.425 177.300 -0.001 0.000 1.301 7 P CA -0.714 62.431 63.100 0.074 0.000 0.862 7 P CB 0.803 32.528 31.700 0.042 0.000 1.046 8 I N 2.023 122.537 120.570 -0.094 0.000 2.509 8 I HA 0.404 4.574 4.170 0.000 0.000 0.293 8 I C 0.055 176.087 176.117 -0.141 0.000 1.020 8 I CA -0.804 60.350 61.300 -0.243 0.000 1.088 8 I CB 1.674 39.360 38.000 -0.523 0.000 1.267 8 I HN 0.410 nan 8.210 nan 0.000 0.430 9 E N 5.667 125.802 120.200 -0.108 0.000 2.235 9 E HA 0.470 4.821 4.350 0.000 0.000 0.252 9 E C -1.266 175.314 176.600 -0.034 0.000 0.886 9 E CA -0.503 55.871 56.400 -0.042 0.000 0.767 9 E CB 0.960 30.660 29.700 0.001 0.000 1.205 9 E HN 0.339 nan 8.360 nan 0.000 0.421 10 I N 5.082 125.636 120.570 -0.027 0.000 2.556 10 I HA 0.196 4.366 4.170 0.000 0.000 0.284 10 I C -0.171 175.954 176.117 0.014 0.000 1.114 10 I CA 0.357 61.650 61.300 -0.012 0.000 1.418 10 I CB 0.635 38.628 38.000 -0.012 0.000 1.394 10 I HN 0.585 nan 8.210 nan 0.000 0.552 11 I N 5.801 126.365 120.570 -0.009 0.000 2.497 11 I HA 0.374 4.544 4.170 0.000 0.000 0.284 11 I C 0.378 176.489 176.117 -0.009 0.000 1.060 11 I CA -0.501 60.767 61.300 -0.052 0.000 1.071 11 I CB 1.633 39.560 38.000 -0.123 0.000 1.216 11 I HN 0.646 nan 8.210 nan 0.000 0.442 12 G N 4.228 113.029 108.800 0.002 0.000 2.390 12 G HA2 0.570 4.530 3.960 0.000 0.000 0.270 12 G HA3 0.570 4.530 3.960 0.000 0.000 0.270 12 G C -0.120 174.831 174.900 0.084 0.000 1.211 12 G CA -0.323 44.801 45.100 0.040 0.000 0.842 12 G HN 0.737 nan 8.290 nan 0.000 0.519 13 A N 4.507 127.434 122.820 0.179 0.000 3.064 13 A HA 0.595 4.915 4.320 0.000 0.000 0.339 13 A C -2.071 175.777 177.584 0.440 0.000 1.078 13 A CA -1.283 50.987 52.037 0.389 0.000 0.869 13 A CB 0.954 20.137 19.000 0.306 0.000 1.067 13 A HN 0.480 nan 8.150 nan 0.000 0.480 14 P HA 0.114 nan 4.420 nan 0.000 0.244 14 P C -0.915 176.663 177.300 0.464 0.000 1.723 14 P CA 0.451 63.749 63.100 0.330 0.000 1.110 14 P CB -0.599 31.223 31.700 0.202 0.000 1.972 15 F N 2.209 122.268 119.950 0.182 0.000 2.520 15 F HA 0.388 4.915 4.527 0.000 0.000 0.322 15 F C 0.846 176.657 175.800 0.019 0.000 1.103 15 F CA -0.457 57.561 58.000 0.030 0.000 0.926 15 F CB 2.157 41.008 39.000 -0.249 0.000 1.154 15 F HN 0.047 nan 8.300 nan 0.000 0.453 16 S N 1.898 117.185 115.700 -0.688 0.000 2.787 16 S HA 0.172 4.642 4.470 0.000 0.000 0.255 16 S C 0.849 175.137 174.600 -0.520 0.000 1.051 16 S CA -0.400 57.549 58.200 -0.420 0.000 1.124 16 S CB 0.016 63.087 63.200 -0.215 0.000 1.104 16 S HN 0.564 nan 8.310 nan 0.000 0.623 17 K N 2.146 121.914 120.400 -1.053 0.000 2.574 17 K HA 0.243 4.563 4.320 0.000 0.000 0.193 17 K C 1.767 178.306 176.600 -0.101 0.000 1.035 17 K CA 0.855 56.844 56.287 -0.496 0.000 0.982 17 K CB -0.765 31.488 32.500 -0.412 0.000 0.795 17 K HN 0.544 nan 8.250 nan 0.000 0.491 18 G N -0.545 108.250 108.800 -0.008 0.000 2.572 18 G HA2 0.013 3.973 3.960 0.000 0.000 0.216 18 G HA3 0.013 3.973 3.960 0.000 0.000 0.216 18 G C 0.560 175.484 174.900 0.040 0.000 1.133 18 G CA 0.714 45.880 45.100 0.111 0.000 0.791 18 G HN 0.485 nan 8.290 nan 0.000 0.538 19 C N 0.429 119.724 119.300 -0.008 0.000 2.626 19 C HA 0.791 5.251 4.460 0.000 0.000 0.310 19 C C -0.775 174.196 174.990 -0.032 0.000 1.191 19 C CA -1.589 57.423 59.018 -0.011 0.000 1.517 19 C CB 2.035 29.773 27.740 -0.003 0.000 2.102 19 C HN 0.047 nan 8.230 nan 0.000 0.479 20 P HA -0.083 nan 4.420 nan 0.000 0.220 20 P C 0.255 177.539 177.300 -0.026 0.000 1.148 20 P CA 0.938 64.025 63.100 -0.022 0.000 0.803 20 P CB 0.244 31.938 31.700 -0.011 0.000 0.782 21 R N 0.765 121.252 120.500 -0.022 0.000 2.347 21 R HA 0.435 4.775 4.340 0.000 0.000 0.304 21 R C 0.991 177.273 176.300 -0.029 0.000 1.072 21 R CA -0.199 55.891 56.100 -0.018 0.000 0.980 21 R CB 0.512 30.807 30.300 -0.008 0.000 0.986 21 R HN 0.080 nan 8.270 nan 0.000 0.448 22 G N 0.122 108.904 108.800 -0.029 0.000 2.451 22 G HA2 0.477 4.437 3.960 0.000 0.000 0.303 22 G HA3 0.477 4.437 3.960 0.000 0.000 0.303 22 G C 0.616 175.504 174.900 -0.019 0.000 1.166 22 G CA 0.186 45.264 45.100 -0.037 0.000 0.884 22 G HN 0.665 nan 8.290 nan 0.000 0.514 23 G N -1.417 107.373 108.800 -0.016 0.000 2.905 23 G HA2 -0.161 3.799 3.960 0.000 0.000 0.196 23 G HA3 -0.161 3.799 3.960 0.000 0.000 0.196 23 G C 1.430 176.336 174.900 0.010 0.000 1.044 23 G CA 0.857 45.957 45.100 -0.000 0.000 0.778 23 G HN 1.618 nan 8.290 nan 0.000 0.474 24 V N 1.544 121.463 119.914 0.009 0.000 2.828 24 V HA -0.045 4.076 4.120 0.000 0.000 0.260 24 V C 2.520 178.641 176.094 0.045 0.000 1.101 24 V CA 2.522 64.838 62.300 0.027 0.000 1.123 24 V CB -0.604 31.237 31.823 0.030 0.000 0.704 24 V HN 0.697 nan 8.190 nan 0.000 0.493 25 E N 1.765 121.987 120.200 0.037 0.000 2.274 25 E HA -0.217 4.134 4.350 0.000 0.000 0.194 25 E C 1.765 178.405 176.600 0.066 0.000 0.996 25 E CA 1.169 57.612 56.400 0.072 0.000 0.840 25 E CB -0.377 29.358 29.700 0.059 0.000 0.772 25 E HN 0.653 nan 8.360 nan 0.000 0.491 26 K N 0.662 121.088 120.400 0.043 0.000 2.459 26 K HA 0.072 4.392 4.320 0.000 0.000 0.193 26 K C 1.997 178.619 176.600 0.036 0.000 1.030 26 K CA 0.509 56.817 56.287 0.035 0.000 1.026 26 K CB 0.001 32.516 32.500 0.024 0.000 0.809 26 K HN 0.264 nan 8.250 nan 0.000 0.504 27 G N 2.916 111.741 108.800 0.042 0.000 2.491 27 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 27 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 27 G C -1.043 173.880 174.900 0.038 0.000 1.180 27 G CA 0.629 45.752 45.100 0.039 0.000 0.774 27 G HN 0.217 nan 8.290 nan 0.000 0.562 28 P HA -0.109 nan 4.420 nan 0.000 0.216 28 P C 2.260 179.577 177.300 0.029 0.000 1.153 28 P CA 2.149 65.274 63.100 0.041 0.000 0.858 28 P CB -0.173 31.559 31.700 0.054 0.000 0.789 29 A N 0.183 123.020 122.820 0.028 0.000 1.841 29 A HA -0.198 4.122 4.320 0.000 0.000 0.216 29 A C 2.389 179.983 177.584 0.017 0.000 1.199 29 A CA 2.628 54.677 52.037 0.020 0.000 0.621 29 A CB -1.771 17.242 19.000 0.020 0.000 0.835 29 A HN 0.186 nan 8.150 nan 0.000 0.445 30 A N -0.424 122.407 122.820 0.019 0.000 1.927 30 A HA -0.177 4.143 4.320 0.000 0.000 0.220 30 A C 2.226 179.818 177.584 0.014 0.000 1.185 30 A CA 1.884 53.930 52.037 0.016 0.000 0.639 30 A CB -0.753 18.258 19.000 0.018 0.000 0.820 30 A HN 0.522 nan 8.150 nan 0.000 0.451 31 L N -1.541 119.691 121.223 0.015 0.000 2.027 31 L HA -0.171 4.169 4.340 0.000 0.000 0.206 31 L C 2.938 179.813 176.870 0.009 0.000 1.074 31 L CA 1.494 56.341 54.840 0.011 0.000 0.745 31 L CB -0.584 41.482 42.059 0.011 0.000 0.898 31 L HN 0.357 nan 8.230 nan 0.000 0.433 32 R N 0.403 120.909 120.500 0.010 0.000 2.073 32 R HA -0.200 4.140 4.340 0.000 0.000 0.234 32 R C 2.291 178.595 176.300 0.006 0.000 1.134 32 R CA 1.343 57.447 56.100 0.007 0.000 0.952 32 R CB -0.346 29.958 30.300 0.007 0.000 0.850 32 R HN 0.094 nan 8.270 nan 0.000 0.433 33 K N 1.039 121.444 120.400 0.008 0.000 2.281 33 K HA -0.091 4.229 4.320 0.000 0.000 0.203 33 K C 1.563 178.168 176.600 0.007 0.000 1.046 33 K CA 1.423 57.714 56.287 0.007 0.000 0.938 33 K CB -0.095 32.410 32.500 0.009 0.000 0.737 33 K HN 0.194 nan 8.250 nan 0.000 0.458 34 A N -0.844 121.981 122.820 0.008 0.000 2.208 34 A HA 0.299 4.619 4.320 0.000 0.000 0.209 34 A C 1.369 178.958 177.584 0.008 0.000 1.161 34 A CA 0.683 52.726 52.037 0.009 0.000 0.782 34 A CB -0.322 18.684 19.000 0.010 0.000 0.816 34 A HN 0.494 nan 8.150 nan 0.000 0.477 35 G N -1.492 107.311 108.800 0.006 0.000 2.148 35 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 35 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 35 G C 0.702 175.604 174.900 0.003 0.000 0.993 35 G CA 0.462 45.565 45.100 0.005 0.000 0.661 35 G HN 0.729 nan 8.290 nan 0.000 0.518 36 L N 1.031 122.256 121.223 0.003 0.000 1.978 36 L HA -0.085 4.255 4.340 0.000 0.000 0.218 36 L C 2.890 179.757 176.870 -0.006 0.000 1.075 36 L CA 3.162 58.003 54.840 0.001 0.000 0.767 36 L CB -0.959 41.101 42.059 0.002 0.000 0.890 36 L HN 0.382 nan 8.230 nan 0.000 0.434 37 V N -0.386 119.522 119.914 -0.010 0.000 2.287 37 V HA -0.291 3.829 4.120 0.000 0.000 0.248 37 V C 2.588 178.673 176.094 -0.015 0.000 1.053 37 V CA 1.966 64.255 62.300 -0.019 0.000 1.027 37 V CB -0.826 30.988 31.823 -0.015 0.000 0.646 37 V HN 0.448 nan 8.190 nan 0.000 0.447 38 E N 0.387 120.582 120.200 -0.007 0.000 2.051 38 E HA -0.170 4.180 4.350 0.000 0.000 0.192 38 E C 2.232 178.833 176.600 0.001 0.000 0.991 38 E CA 1.245 57.643 56.400 -0.003 0.000 0.799 38 E CB -0.347 29.353 29.700 0.000 0.000 0.748 38 E HN 0.557 nan 8.360 nan 0.000 0.449 39 K N 0.263 120.665 120.400 0.003 0.000 2.063 39 K HA -0.102 4.218 4.320 0.000 0.000 0.208 39 K C 2.225 178.831 176.600 0.010 0.000 1.048 39 K CA 1.007 57.299 56.287 0.009 0.000 0.928 39 K CB -0.300 32.207 32.500 0.010 0.000 0.713 39 K HN 0.097 nan 8.250 nan 0.000 0.442 40 L N 1.362 122.585 121.223 -0.000 0.000 2.012 40 L HA -0.240 4.100 4.340 0.000 0.000 0.210 40 L C 2.226 179.096 176.870 -0.001 0.000 1.073 40 L CA 1.526 56.359 54.840 -0.011 0.000 0.748 40 L CB -0.401 41.618 42.059 -0.067 0.000 0.891 40 L HN 0.198 nan 8.230 nan 0.000 0.431 41 K N 0.041 120.437 120.400 -0.008 0.000 2.286 41 K HA -0.213 4.107 4.320 0.000 0.000 0.203 41 K C 1.514 178.125 176.600 0.018 0.000 1.045 41 K CA 1.231 57.520 56.287 0.003 0.000 0.935 41 K CB -0.137 32.361 32.500 -0.004 0.000 0.737 41 K HN 0.448 nan 8.250 nan 0.000 0.460 42 E N 0.684 120.897 120.200 0.022 0.000 2.502 42 E HA -0.045 4.305 4.350 0.000 0.000 0.194 42 E C 0.428 177.050 176.600 0.036 0.000 1.062 42 E CA 0.322 56.738 56.400 0.026 0.000 0.867 42 E CB 0.168 29.883 29.700 0.024 0.000 0.888 42 E HN 0.342 nan 8.360 nan 0.000 0.510 43 T N -1.651 112.937 114.554 0.057 0.000 2.897 43 T HA 0.101 4.451 4.350 0.000 0.000 0.278 43 T C 0.939 175.675 174.700 0.059 0.000 0.981 43 T CA -0.859 61.294 62.100 0.089 0.000 0.973 43 T CB 1.339 70.330 68.868 0.205 0.000 1.092 43 T HN 0.135 nan 8.240 nan 0.000 0.543 44 E N -0.579 119.617 120.200 -0.006 0.000 2.482 44 E HA 0.002 4.353 4.350 0.000 0.000 0.200 44 E C -0.826 175.600 176.600 -0.290 0.000 1.147 44 E CA 0.111 56.421 56.400 -0.150 0.000 0.912 44 E CB -0.521 29.048 29.700 -0.219 0.000 0.938 44 E HN 0.637 nan 8.360 nan 0.000 0.519 45 Y N 0.228 120.522 120.300 -0.010 0.000 2.602 45 Y HA 0.344 4.894 4.550 0.000 0.000 0.330 45 Y C 0.328 176.190 175.900 -0.063 0.000 1.114 45 Y CA -1.438 56.635 58.100 -0.045 0.000 1.182 45 Y CB 1.302 39.691 38.460 -0.117 0.000 1.305 45 Y HN -0.075 nan 8.280 nan 0.000 0.502 46 N N 1.014 119.792 118.700 0.130 0.000 2.469 46 N HA 0.355 5.095 4.740 0.000 0.000 0.253 46 N C -1.738 173.771 175.510 -0.002 0.000 0.970 46 N CA -0.080 52.995 53.050 0.041 0.000 0.940 46 N CB 1.252 39.757 38.487 0.031 0.000 1.128 46 N HN 0.322 nan 8.380 nan 0.000 0.503 47 V N 3.535 123.433 119.914 -0.026 0.000 2.439 47 V HA 0.481 4.601 4.120 0.000 0.000 0.282 47 V C 0.540 176.608 176.094 -0.044 0.000 1.039 47 V CA -0.662 61.599 62.300 -0.065 0.000 0.913 47 V CB 1.516 33.295 31.823 -0.074 0.000 0.983 47 V HN 0.483 nan 8.190 nan 0.000 0.460 48 R N 2.492 122.964 120.500 -0.047 0.000 2.575 48 R HA 0.369 4.709 4.340 0.000 0.000 0.293 48 R C -1.672 174.618 176.300 -0.016 0.000 0.983 48 R CA -0.597 55.486 56.100 -0.028 0.000 0.887 48 R CB 1.870 32.158 30.300 -0.020 0.000 1.184 48 R HN 0.786 nan 8.270 nan 0.000 0.445 49 D N 2.098 122.493 120.400 -0.009 0.000 2.329 49 D HA 0.062 4.702 4.640 0.000 0.000 0.232 49 D C 0.390 176.714 176.300 0.040 0.000 1.088 49 D CA -0.099 53.908 54.000 0.013 0.000 0.835 49 D CB 0.928 41.728 40.800 0.000 0.000 1.078 49 D HN 0.610 nan 8.370 nan 0.000 0.495 50 H N 3.582 122.630 119.070 -0.036 0.000 2.551 50 H HA 0.163 4.719 4.556 0.000 0.000 0.266 50 H C 0.795 176.097 175.328 -0.043 0.000 0.977 50 H CA 1.227 57.253 56.048 -0.037 0.000 1.163 50 H CB 0.139 29.880 29.762 -0.035 0.000 1.381 50 H HN 0.700 nan 8.280 nan 0.000 0.581 51 G N 0.907 109.782 108.800 0.124 0.000 2.796 51 G HA2 -0.217 3.743 3.960 0.000 0.000 0.571 51 G HA3 -0.217 3.743 3.960 0.000 0.000 0.571 51 G C -1.146 173.790 174.900 0.060 0.000 1.370 51 G CA -0.156 44.986 45.100 0.069 0.000 0.856 51 G HN 0.395 nan 8.290 nan 0.000 0.538 52 D N 0.601 121.003 120.400 0.004 0.000 2.249 52 D HA 0.430 5.070 4.640 0.000 0.000 0.246 52 D C 1.131 177.346 176.300 -0.141 0.000 1.114 52 D CA -0.193 53.779 54.000 -0.046 0.000 0.854 52 D CB 1.172 41.953 40.800 -0.031 0.000 1.132 52 D HN 0.492 nan 8.370 nan 0.000 0.461 53 L N 1.255 122.312 121.223 -0.277 0.000 2.485 53 L HA 0.173 4.513 4.340 0.000 0.000 0.275 53 L C 0.829 177.236 176.870 -0.772 0.000 1.207 53 L CA -0.240 54.287 54.840 -0.522 0.000 0.855 53 L CB 0.279 41.913 42.059 -0.709 0.000 1.114 53 L HN 0.330 nan 8.230 nan 0.000 0.485 54 A N 4.495 127.003 122.820 -0.519 0.000 2.294 54 A HA 0.557 4.877 4.320 0.000 0.000 0.316 54 A C -0.701 176.686 177.584 -0.328 0.000 1.359 54 A CA -0.420 51.405 52.037 -0.353 0.000 0.956 54 A CB -0.344 18.564 19.000 -0.154 0.000 1.155 54 A HN 0.440 nan 8.150 nan 0.000 0.544 55 F N 2.773 122.750 119.950 0.044 0.000 2.424 55 F HA 0.366 4.893 4.527 0.000 0.000 0.356 55 F C 0.801 176.635 175.800 0.055 0.000 1.110 55 F CA -0.862 57.166 58.000 0.047 0.000 1.161 55 F CB 1.177 40.252 39.000 0.124 0.000 1.115 55 F HN 0.444 nan 8.300 nan 0.000 0.507 56 V N 0.696 120.729 119.914 0.199 0.000 2.508 56 V HA 0.242 4.362 4.120 0.000 0.000 0.281 56 V C 0.183 176.360 176.094 0.138 0.000 1.041 56 V CA -0.685 61.689 62.300 0.123 0.000 1.016 56 V CB 0.821 32.684 31.823 0.067 0.000 0.984 56 V HN 0.616 nan 8.190 nan 0.000 0.478 57 D N 3.424 123.897 120.400 0.122 0.000 2.350 57 D HA 0.273 4.913 4.640 0.000 0.000 0.249 57 D C -0.352 175.999 176.300 0.085 0.000 1.119 57 D CA -0.041 54.029 54.000 0.116 0.000 0.886 57 D CB 1.954 42.811 40.800 0.095 0.000 1.195 57 D HN 0.570 nan 8.370 nan 0.000 0.437 58 V N 6.797 126.763 119.914 0.087 0.000 2.322 58 V HA 0.174 4.294 4.120 0.000 0.000 0.258 58 V C -1.674 174.460 176.094 0.066 0.000 1.074 58 V CA -1.328 61.014 62.300 0.069 0.000 0.909 58 V CB 0.656 32.522 31.823 0.071 0.000 1.090 58 V HN 0.465 nan 8.190 nan 0.000 0.486 59 P HA -0.039 nan 4.420 nan 0.000 0.267 59 P C 0.378 177.709 177.300 0.052 0.000 1.201 59 P CA 0.186 63.316 63.100 0.049 0.000 0.775 59 P CB 0.306 32.030 31.700 0.041 0.000 0.854 60 N N -0.222 118.507 118.700 0.048 0.000 2.716 60 N HA -0.230 4.511 4.740 0.000 0.000 0.250 60 N C -0.474 175.074 175.510 0.063 0.000 1.033 60 N CA 0.768 53.848 53.050 0.050 0.000 0.727 60 N CB -1.560 36.954 38.487 0.046 0.000 0.950 60 N HN 0.412 nan 8.380 nan 0.000 0.541 61 D N 0.077 120.520 120.400 0.071 0.000 2.600 61 D HA 0.141 4.781 4.640 0.000 0.000 0.226 61 D C -0.464 175.893 176.300 0.096 0.000 1.119 61 D CA 0.063 54.117 54.000 0.090 0.000 1.051 61 D CB -0.254 40.605 40.800 0.097 0.000 1.106 61 D HN 0.284 nan 8.370 nan 0.000 0.491 62 S N 3.130 118.887 115.700 0.095 0.000 2.566 62 S HA 0.143 4.613 4.470 0.000 0.000 0.280 62 S C -2.099 172.577 174.600 0.126 0.000 1.343 62 S CA -0.849 57.408 58.200 0.095 0.000 1.036 62 S CB 0.664 63.917 63.200 0.088 0.000 0.866 62 S HN 0.462 nan 8.310 nan 0.000 0.526 63 P HA 0.179 nan 4.420 nan 0.000 0.280 63 P C -0.893 176.505 177.300 0.164 0.000 1.244 63 P CA -0.395 62.783 63.100 0.131 0.000 0.784 63 P CB 0.306 32.053 31.700 0.077 0.000 0.913 64 F N 4.962 124.957 119.950 0.076 0.000 2.439 64 F HA 0.106 4.633 4.527 0.000 0.000 0.356 64 F C 1.476 177.310 175.800 0.056 0.000 1.161 64 F CA 0.607 58.651 58.000 0.074 0.000 1.151 64 F CB -0.122 38.938 39.000 0.100 0.000 1.222 64 F HN 0.582 nan 8.300 nan 0.000 0.558 65 Q N 2.695 122.257 119.800 -0.398 0.000 1.936 65 Q HA -0.366 3.974 4.340 0.000 0.000 0.357 65 Q C 1.263 177.197 176.000 -0.111 0.000 0.853 65 Q CA 2.448 58.060 55.803 -0.319 0.000 0.966 65 Q CB -1.349 27.121 28.738 -0.448 0.000 2.301 65 Q HN 0.710 nan 8.270 nan 0.000 0.757 66 I N 0.428 120.966 120.570 -0.055 0.000 2.927 66 I HA 0.045 4.215 4.170 0.000 0.000 0.268 66 I C 0.830 176.973 176.117 0.045 0.000 1.153 66 I CA 0.068 61.366 61.300 -0.004 0.000 1.459 66 I CB 0.378 38.375 38.000 -0.006 0.000 1.149 66 I HN 0.100 nan 8.210 nan 0.000 0.443 67 V N 3.813 123.784 119.914 0.096 0.000 2.678 67 V HA -0.171 3.949 4.120 0.000 0.000 0.304 67 V C 0.313 176.487 176.094 0.133 0.000 1.086 67 V CA 0.894 63.276 62.300 0.137 0.000 1.246 67 V CB -0.709 31.259 31.823 0.242 0.000 0.861 67 V HN 0.303 nan 8.190 nan 0.000 0.491 68 K N 4.537 124.999 120.400 0.104 0.000 2.138 68 K HA 0.399 4.719 4.320 0.000 0.000 0.263 68 K C 0.552 177.228 176.600 0.127 0.000 0.965 68 K CA -0.809 55.536 56.287 0.098 0.000 0.868 68 K CB 0.728 33.264 32.500 0.060 0.000 1.083 68 K HN 0.686 nan 8.250 nan 0.000 0.443 69 N N 1.326 120.104 118.700 0.130 0.000 2.716 69 N HA -0.149 4.591 4.740 0.000 0.000 0.250 69 N C -1.853 173.793 175.510 0.226 0.000 1.033 69 N CA 0.442 53.586 53.050 0.156 0.000 0.727 69 N CB -0.980 37.586 38.487 0.131 0.000 0.950 69 N HN 0.569 nan 8.380 nan 0.000 0.541 70 P HA -0.219 nan 4.420 nan 0.000 0.212 70 P C 1.334 178.857 177.300 0.372 0.000 1.178 70 P CA 1.423 64.747 63.100 0.372 0.000 0.915 70 P CB -0.003 31.892 31.700 0.324 0.000 0.788 71 R N -0.046 120.593 120.500 0.231 0.000 2.117 71 R HA -0.078 4.262 4.340 0.000 0.000 0.243 71 R C 2.687 179.031 176.300 0.073 0.000 1.143 71 R CA 1.840 58.017 56.100 0.127 0.000 0.968 71 R CB -0.972 29.393 30.300 0.109 0.000 0.863 71 R HN 0.265 nan 8.270 nan 0.000 0.444 72 S N 0.240 116.021 115.700 0.135 0.000 2.383 72 S HA -0.067 4.403 4.470 0.000 0.000 0.227 72 S C 2.122 176.800 174.600 0.129 0.000 1.026 72 S CA 1.099 59.394 58.200 0.159 0.000 0.981 72 S CB -0.033 63.304 63.200 0.229 0.000 0.818 72 S HN 0.076 nan 8.310 nan 0.000 0.472 73 V N 1.728 121.758 119.914 0.194 0.000 2.323 73 V HA -0.059 4.062 4.120 0.000 0.000 0.244 73 V C 2.686 178.583 176.094 -0.329 0.000 1.041 73 V CA 1.799 64.119 62.300 0.034 0.000 1.025 73 V CB -1.574 30.471 31.823 0.370 0.000 0.656 73 V HN 0.551 nan 8.190 nan 0.000 0.451 74 G N 0.332 108.815 108.800 -0.529 0.000 2.491 74 G HA2 -0.393 3.567 3.960 0.000 0.000 0.218 74 G HA3 -0.393 3.567 3.960 0.000 0.000 0.218 74 G C 1.594 176.240 174.900 -0.423 0.000 1.180 74 G CA 1.546 45.970 45.100 -1.125 0.000 0.774 74 G HN 0.459 nan 8.290 nan 0.000 0.562 75 K N 1.249 121.469 120.400 -0.300 0.000 2.057 75 K HA 0.127 4.447 4.320 0.000 0.000 0.207 75 K C 2.679 179.079 176.600 -0.334 0.000 1.049 75 K CA 1.668 57.792 56.287 -0.271 0.000 0.931 75 K CB -0.821 31.598 32.500 -0.135 0.000 0.714 75 K HN 0.210 nan 8.250 nan 0.000 0.440 76 A N 1.078 123.639 122.820 -0.433 0.000 1.902 76 A HA -0.180 4.140 4.320 0.000 0.000 0.217 76 A C 1.983 179.240 177.584 -0.544 0.000 1.181 76 A CA 1.840 53.488 52.037 -0.649 0.000 0.623 76 A CB -0.688 17.378 19.000 -1.555 0.000 0.818 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 N N -0.427 117.981 118.700 -0.485 0.000 2.106 77 N HA -0.175 4.565 4.740 0.000 0.000 0.188 77 N C 1.800 177.051 175.510 -0.431 0.000 1.029 77 N CA 1.511 54.425 53.050 -0.227 0.000 0.848 77 N CB -0.396 38.159 38.487 0.113 0.000 1.007 77 N HN 0.767 nan 8.380 nan 0.000 0.423 78 E N 1.138 120.756 120.200 -0.970 0.000 2.118 78 E HA -0.241 4.109 4.350 0.000 0.000 0.195 78 E C 1.906 178.029 176.600 -0.796 0.000 0.992 78 E CA 1.106 56.431 56.400 -1.791 0.000 0.804 78 E CB 0.025 28.597 29.700 -1.879 0.000 0.741 78 E HN 0.376 nan 8.360 nan 0.000 0.458 79 Q N -0.043 119.485 119.800 -0.452 0.000 2.172 79 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 79 Q C 2.251 178.174 176.000 -0.129 0.000 0.964 79 Q CA 0.820 56.496 55.803 -0.212 0.000 0.855 79 Q CB 0.032 28.741 28.738 -0.049 0.000 0.918 79 Q HN 0.325 nan 8.270 nan 0.000 0.444 80 L N 0.530 121.691 121.223 -0.104 0.000 2.044 80 L HA 0.006 4.346 4.340 0.000 0.000 0.205 80 L C 2.226 179.068 176.870 -0.045 0.000 1.075 80 L CA 2.055 56.878 54.840 -0.028 0.000 0.747 80 L CB -0.873 41.191 42.059 0.009 0.000 0.903 80 L HN 0.217 nan 8.230 nan 0.000 0.435 81 A N -0.330 122.444 122.820 -0.077 0.000 1.908 81 A HA -0.188 4.132 4.320 0.000 0.000 0.218 81 A C 2.444 180.012 177.584 -0.028 0.000 1.181 81 A CA 2.125 54.166 52.037 0.006 0.000 0.627 81 A CB -1.237 17.802 19.000 0.065 0.000 0.818 81 A HN 0.587 nan 8.150 nan 0.000 0.445 82 A N -0.431 122.324 122.820 -0.109 0.000 1.835 82 A HA -0.028 4.292 4.320 0.000 0.000 0.215 82 A C 2.239 179.798 177.584 -0.041 0.000 1.199 82 A CA 2.060 54.051 52.037 -0.076 0.000 0.615 82 A CB -1.275 17.657 19.000 -0.113 0.000 0.838 82 A HN 0.508 nan 8.150 nan 0.000 0.444 83 V N -0.192 119.688 119.914 -0.057 0.000 2.220 83 V HA -0.318 3.803 4.120 0.000 0.000 0.250 83 V C 2.546 178.616 176.094 -0.041 0.000 1.056 83 V CA 2.331 64.595 62.300 -0.059 0.000 1.016 83 V CB -1.317 30.403 31.823 -0.172 0.000 0.639 83 V HN 0.364 nan 8.190 nan 0.000 0.446 84 V N 0.386 120.279 119.914 -0.036 0.000 2.282 84 V HA -0.330 3.790 4.120 0.000 0.000 0.249 84 V C 2.758 178.856 176.094 0.006 0.000 1.057 84 V CA 2.284 64.579 62.300 -0.008 0.000 1.032 84 V CB -1.363 30.483 31.823 0.037 0.000 0.645 84 V HN 0.608 nan 8.190 nan 0.000 0.447 85 A N -0.627 122.206 122.820 0.022 0.000 1.986 85 A HA -0.290 4.030 4.320 0.000 0.000 0.220 85 A C 2.164 179.750 177.584 0.003 0.000 1.171 85 A CA 2.237 54.288 52.037 0.023 0.000 0.640 85 A CB -0.467 18.553 19.000 0.033 0.000 0.811 85 A HN 0.589 nan 8.150 nan 0.000 0.451 86 E N -0.542 119.661 120.200 0.005 0.000 2.028 86 E HA -0.114 4.236 4.350 0.000 0.000 0.190 86 E C 2.320 178.925 176.600 0.009 0.000 0.984 86 E CA 1.956 58.361 56.400 0.010 0.000 0.800 86 E CB -0.421 29.294 29.700 0.024 0.000 0.758 86 E HN 0.675 nan 8.360 nan 0.000 0.448 87 T N -1.097 113.464 114.554 0.013 0.000 2.788 87 T HA -0.164 4.186 4.350 0.000 0.000 0.268 87 T C 1.757 176.451 174.700 -0.009 0.000 1.044 87 T CA 1.032 63.139 62.100 0.011 0.000 1.139 87 T CB -0.217 68.659 68.868 0.014 0.000 0.867 87 T HN -0.000 nan 8.240 nan 0.000 0.454 88 Q N 1.179 120.960 119.800 -0.032 0.000 2.135 88 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 88 Q C 2.285 178.242 176.000 -0.071 0.000 0.981 88 Q CA 1.630 57.391 55.803 -0.071 0.000 0.856 88 Q CB -0.450 28.229 28.738 -0.098 0.000 0.902 88 Q HN 0.728 nan 8.270 nan 0.000 0.425 89 K N 0.553 120.928 120.400 -0.042 0.000 2.209 89 K HA -0.092 4.228 4.320 0.000 0.000 0.204 89 K C 0.660 177.259 176.600 -0.001 0.000 1.048 89 K CA 0.929 57.202 56.287 -0.024 0.000 0.940 89 K CB 0.171 32.666 32.500 -0.009 0.000 0.729 89 K HN 0.074 nan 8.250 nan 0.000 0.451 90 N N 0.397 119.100 118.700 0.005 0.000 2.322 90 N HA 0.050 4.790 4.740 0.000 0.000 0.216 90 N C 0.325 175.853 175.510 0.030 0.000 1.144 90 N CA 0.802 53.862 53.050 0.017 0.000 0.830 90 N CB 0.817 39.313 38.487 0.015 0.000 1.034 90 N HN 0.427 nan 8.380 nan 0.000 0.484 91 G N 1.243 110.067 108.800 0.039 0.000 2.212 91 G HA2 -0.325 3.635 3.960 0.000 0.000 0.267 91 G HA3 -0.325 3.635 3.960 0.000 0.000 0.267 91 G C 0.464 175.412 174.900 0.079 0.000 1.002 91 G CA 1.343 46.489 45.100 0.077 0.000 0.729 91 G HN 0.524 nan 8.290 nan 0.000 0.517 92 T N -1.671 112.913 114.554 0.050 0.000 2.934 92 T HA 0.695 5.045 4.350 0.000 0.000 0.283 92 T C 0.540 175.261 174.700 0.035 0.000 1.005 92 T CA -0.963 61.163 62.100 0.043 0.000 1.041 92 T CB 1.643 70.522 68.868 0.018 0.000 1.042 92 T HN 0.449 nan 8.240 nan 0.000 0.505 93 I N 3.329 123.916 120.570 0.030 0.000 2.416 93 I HA 0.241 4.411 4.170 0.000 0.000 0.288 93 I C 0.901 177.004 176.117 -0.023 0.000 1.051 93 I CA -0.464 60.852 61.300 0.027 0.000 1.375 93 I CB 1.105 39.152 38.000 0.079 0.000 1.407 93 I HN 0.824 nan 8.210 nan 0.000 0.516 94 S N 5.887 121.563 115.700 -0.040 0.000 2.525 94 S HA 0.652 5.122 4.470 0.000 0.000 0.278 94 S C -0.499 174.101 174.600 0.000 0.000 1.234 94 S CA -0.752 57.426 58.200 -0.038 0.000 1.058 94 S CB 1.790 64.954 63.200 -0.060 0.000 0.983 94 S HN 0.330 nan 8.310 nan 0.000 0.495 95 V N 3.497 123.416 119.914 0.008 0.000 2.409 95 V HA 0.336 4.456 4.120 0.000 0.000 0.290 95 V C -0.573 175.537 176.094 0.027 0.000 1.017 95 V CA -0.726 61.600 62.300 0.043 0.000 0.841 95 V CB 1.538 33.398 31.823 0.062 0.000 1.003 95 V HN 0.855 nan 8.190 nan 0.000 0.426 96 V N 6.917 126.854 119.914 0.039 0.000 2.364 96 V HA 0.414 4.534 4.120 0.000 0.000 0.272 96 V C -0.034 176.092 176.094 0.054 0.000 1.036 96 V CA -0.330 62.001 62.300 0.052 0.000 0.880 96 V CB 1.333 33.207 31.823 0.086 0.000 0.991 96 V HN 0.634 nan 8.190 nan 0.000 0.460 97 L N 5.693 126.946 121.223 0.051 0.000 2.262 97 L HA 0.801 5.141 4.340 0.000 0.000 0.288 97 L C 0.769 177.685 176.870 0.076 0.000 1.035 97 L CA 0.053 54.922 54.840 0.048 0.000 0.820 97 L CB 0.985 43.066 42.059 0.036 0.000 1.204 97 L HN 0.744 nan 8.230 nan 0.000 0.424 98 G N 1.473 110.322 108.800 0.081 0.000 3.247 98 G HA2 0.709 4.669 3.960 0.000 0.000 0.226 98 G HA3 0.709 4.669 3.960 0.000 0.000 0.226 98 G C -0.118 174.848 174.900 0.110 0.000 1.220 98 G CA 0.127 45.300 45.100 0.122 0.000 0.875 98 G HN 0.595 nan 8.290 nan 0.000 0.606 99 G N -0.588 108.298 108.800 0.143 0.000 3.345 99 G HA2 0.434 4.394 3.960 0.000 0.000 0.202 99 G HA3 0.434 4.394 3.960 0.000 0.000 0.202 99 G C -0.183 174.783 174.900 0.110 0.000 1.740 99 G CA 0.603 45.772 45.100 0.114 0.000 0.806 99 G HN 0.869 nan 8.290 nan 0.000 0.718 100 D N -2.058 118.421 120.400 0.132 0.000 2.368 100 D HA 0.057 4.697 4.640 0.000 0.000 0.240 100 D C 0.837 177.272 176.300 0.225 0.000 1.169 100 D CA -0.140 53.949 54.000 0.149 0.000 0.906 100 D CB 0.646 41.527 40.800 0.135 0.000 1.187 100 D HN 0.499 nan 8.370 nan 0.000 0.435 101 H N -0.513 118.634 119.070 0.128 0.000 2.545 101 H HA -0.101 4.455 4.556 0.000 0.000 0.282 101 H C 1.716 177.150 175.328 0.178 0.000 1.020 101 H CA 0.558 56.694 56.048 0.146 0.000 1.243 101 H CB 0.367 30.242 29.762 0.188 0.000 1.377 101 H HN 0.546 nan 8.280 nan 0.000 0.581 102 S N -0.026 115.837 115.700 0.272 0.000 2.440 102 S HA -0.166 4.304 4.470 0.000 0.000 0.238 102 S C 1.874 176.557 174.600 0.138 0.000 1.010 102 S CA 0.758 59.062 58.200 0.173 0.000 0.972 102 S CB -0.145 63.158 63.200 0.172 0.000 0.774 102 S HN 0.326 nan 8.310 nan 0.000 0.501 103 M N 1.474 121.165 119.600 0.152 0.000 2.632 103 M HA 0.249 4.729 4.480 0.000 0.000 0.256 103 M C 2.298 178.689 176.300 0.151 0.000 1.080 103 M CA 0.609 55.960 55.300 0.085 0.000 1.084 103 M CB -1.881 30.771 32.600 0.088 0.000 1.439 103 M HN 0.568 nan 8.290 nan 0.000 0.509 104 A N 0.630 123.574 122.820 0.205 0.000 1.969 104 A HA -0.095 4.225 4.320 0.000 0.000 0.218 104 A C 2.232 179.927 177.584 0.186 0.000 1.169 104 A CA 0.924 53.084 52.037 0.205 0.000 0.635 104 A CB -0.587 18.504 19.000 0.152 0.000 0.810 104 A HN 0.438 nan 8.150 nan 0.000 0.445 105 I N -0.263 120.412 120.570 0.175 0.000 2.069 105 I HA -0.285 3.885 4.170 0.000 0.000 0.237 105 I C 2.760 179.013 176.117 0.227 0.000 1.053 105 I CA 1.572 62.979 61.300 0.178 0.000 1.311 105 I CB -0.849 37.251 38.000 0.166 0.000 1.030 105 I HN 0.389 nan 8.210 nan 0.000 0.398 106 G N -0.660 108.293 108.800 0.255 0.000 2.408 106 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 106 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 106 G C 1.774 176.787 174.900 0.189 0.000 1.150 106 G CA 1.010 46.277 45.100 0.278 0.000 0.776 106 G HN 0.406 nan 8.290 nan 0.000 0.542 107 S N 0.111 115.911 115.700 0.166 0.000 2.370 107 S HA -0.071 4.399 4.470 0.000 0.000 0.226 107 S C 2.370 177.081 174.600 0.186 0.000 1.033 107 S CA 1.276 59.592 58.200 0.194 0.000 1.011 107 S CB -0.241 63.115 63.200 0.261 0.000 0.852 107 S HN 0.380 nan 8.310 nan 0.000 0.457 108 I N 0.580 121.180 120.570 0.049 0.000 2.339 108 I HA -0.054 4.116 4.170 0.000 0.000 0.245 108 I C 2.572 178.734 176.117 0.074 0.000 1.096 108 I CA 0.860 62.102 61.300 -0.097 0.000 1.408 108 I CB -0.553 37.322 38.000 -0.209 0.000 1.092 108 I HN 0.245 nan 8.210 nan 0.000 0.423 109 S N 1.065 116.842 115.700 0.128 0.000 2.402 109 S HA -0.160 4.310 4.470 0.000 0.000 0.233 109 S C 2.022 176.738 174.600 0.194 0.000 1.030 109 S CA 1.494 59.797 58.200 0.171 0.000 1.003 109 S CB -0.708 62.650 63.200 0.263 0.000 0.813 109 S HN 0.664 nan 8.310 nan 0.000 0.477 110 G N 0.423 109.340 108.800 0.196 0.000 2.424 110 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 110 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 110 G C 1.083 176.092 174.900 0.182 0.000 1.202 110 G CA 0.785 45.981 45.100 0.160 0.000 0.793 110 G HN 0.639 nan 8.290 nan 0.000 0.534 111 H N 0.720 119.845 119.070 0.090 0.000 2.394 111 H HA -0.136 4.420 4.556 0.000 0.000 0.297 111 H C 2.781 178.162 175.328 0.087 0.000 1.113 111 H CA 1.081 57.193 56.048 0.108 0.000 1.277 111 H CB 0.093 29.979 29.762 0.208 0.000 1.370 111 H HN 0.350 nan 8.280 nan 0.000 0.506 112 A N 1.117 124.026 122.820 0.149 0.000 1.902 112 A HA -0.197 4.123 4.320 0.000 0.000 0.217 112 A C 2.376 180.007 177.584 0.077 0.000 1.181 112 A CA 1.549 53.624 52.037 0.062 0.000 0.623 112 A CB -0.516 18.512 19.000 0.046 0.000 0.818 112 A HN 0.468 nan 8.150 nan 0.000 0.443 113 R N -0.856 119.697 120.500 0.088 0.000 2.170 113 R HA -0.115 4.225 4.340 0.000 0.000 0.242 113 R C 1.608 177.933 176.300 0.040 0.000 1.145 113 R CA 1.586 57.726 56.100 0.067 0.000 0.984 113 R CB -0.334 30.009 30.300 0.072 0.000 0.869 113 R HN 0.450 nan 8.270 nan 0.000 0.455 114 V N -1.598 118.325 119.914 0.014 0.000 3.431 114 V HA 0.010 4.130 4.120 0.000 0.000 0.253 114 V C 0.188 176.227 176.094 -0.093 0.000 1.184 114 V CA 0.656 62.900 62.300 -0.094 0.000 1.104 114 V CB -0.060 31.624 31.823 -0.233 0.000 0.799 114 V HN 0.303 nan 8.190 nan 0.000 0.462 115 H N 0.830 119.960 119.070 0.099 0.000 2.538 115 H HA 0.217 4.773 4.556 0.000 0.000 0.239 115 H C -1.923 173.389 175.328 -0.027 0.000 1.401 115 H CA -1.397 54.674 56.048 0.039 0.000 1.499 115 H CB 1.672 31.463 29.762 0.048 0.000 1.624 115 H HN 0.101 nan 8.280 nan 0.000 0.524 116 P HA -0.156 nan 4.420 nan 0.000 0.222 116 P C 0.656 177.969 177.300 0.021 0.000 1.147 116 P CA 1.071 64.200 63.100 0.047 0.000 0.790 116 P CB 0.450 32.177 31.700 0.045 0.000 0.780 117 D N 0.004 120.417 120.400 0.022 0.000 2.325 117 D HA 0.028 4.668 4.640 0.000 0.000 0.225 117 D C 0.824 177.110 176.300 -0.023 0.000 1.096 117 D CA -0.313 53.684 54.000 -0.005 0.000 0.844 117 D CB -0.822 39.973 40.800 -0.009 0.000 0.925 117 D HN 0.129 nan 8.370 nan 0.000 0.513 118 L N -0.498 120.701 121.223 -0.040 0.000 2.456 118 L HA 0.543 4.883 4.340 0.000 0.000 0.272 118 L C 0.064 176.927 176.870 -0.011 0.000 1.189 118 L CA -1.266 53.534 54.840 -0.066 0.000 0.846 118 L CB 0.117 42.042 42.059 -0.224 0.000 1.111 118 L HN -0.006 nan 8.230 nan 0.000 0.475 119 A N 3.273 126.114 122.820 0.036 0.000 2.306 119 A HA 0.834 5.154 4.320 0.000 0.000 0.330 119 A C -0.529 177.138 177.584 0.137 0.000 1.146 119 A CA -0.619 51.468 52.037 0.082 0.000 0.827 119 A CB 1.312 20.375 19.000 0.105 0.000 1.178 119 A HN 0.723 nan 8.150 nan 0.000 0.490 120 V N 2.404 122.409 119.914 0.153 0.000 2.483 120 V HA 0.363 4.483 4.120 0.000 0.000 0.297 120 V C -0.607 175.612 176.094 0.207 0.000 1.027 120 V CA -0.082 62.348 62.300 0.217 0.000 0.855 120 V CB 1.370 33.322 31.823 0.215 0.000 0.995 120 V HN 0.709 nan 8.190 nan 0.000 0.424 121 I N 4.484 125.188 120.570 0.223 0.000 2.328 121 I HA 0.284 4.454 4.170 0.000 0.000 0.287 121 I C -0.601 175.649 176.117 0.222 0.000 1.012 121 I CA -0.203 61.206 61.300 0.182 0.000 1.195 121 I CB 1.056 39.132 38.000 0.127 0.000 1.350 121 I HN 0.641 nan 8.210 nan 0.000 0.464 122 W N 8.185 129.510 121.300 0.042 0.000 2.317 122 W HA 0.415 5.075 4.660 0.000 0.000 0.327 122 W C -1.255 175.320 176.519 0.093 0.000 1.036 122 W CA -0.458 56.952 57.345 0.108 0.000 1.419 122 W CB 1.331 30.863 29.460 0.121 0.000 1.253 122 W HN 0.108 nan 8.180 nan 0.000 0.392 123 V N 7.307 127.160 119.914 -0.101 0.000 2.348 123 V HA 0.253 4.373 4.120 0.000 0.000 0.270 123 V C -0.053 175.900 176.094 -0.236 0.000 1.037 123 V CA 0.249 62.361 62.300 -0.312 0.000 0.872 123 V CB 1.049 32.250 31.823 -1.037 0.000 1.002 123 V HN 0.445 nan 8.190 nan 0.000 0.464 124 D N 3.135 123.582 120.400 0.078 0.000 2.694 124 D HA 0.465 5.105 4.640 0.000 0.000 0.260 124 D C 0.313 176.700 176.300 0.145 0.000 1.250 124 D CA 0.020 54.144 54.000 0.206 0.000 0.763 124 D CB 2.422 43.575 40.800 0.589 0.000 1.311 124 D HN 0.382 nan 8.370 nan 0.000 0.420 125 A N 0.711 123.573 122.820 0.070 0.000 2.178 125 A HA 0.186 4.506 4.320 0.000 0.000 0.211 125 A C 0.067 177.408 177.584 -0.405 0.000 1.157 125 A CA 0.954 52.866 52.037 -0.209 0.000 0.780 125 A CB -0.272 18.511 19.000 -0.362 0.000 0.828 125 A HN 0.507 nan 8.150 nan 0.000 0.476 126 H N -2.665 116.453 119.070 0.080 0.000 2.797 126 H HA 0.429 4.986 4.556 0.000 0.000 0.372 126 H C 1.185 176.452 175.328 -0.102 0.000 1.168 126 H CA -0.000 56.045 56.048 -0.005 0.000 1.163 126 H CB 1.095 30.884 29.762 0.046 0.000 1.778 126 H HN 0.080 nan 8.280 nan 0.000 0.551 127 T N -2.807 111.615 114.554 -0.219 0.000 2.985 127 T HA -0.057 4.293 4.350 0.000 0.000 0.266 127 T C 0.197 174.689 174.700 -0.347 0.000 1.076 127 T CA 0.693 62.390 62.100 -0.671 0.000 1.135 127 T CB -0.294 68.142 68.868 -0.719 0.000 0.890 127 T HN 0.684 nan 8.240 nan 0.000 0.480 128 D N 0.085 120.424 120.400 -0.102 0.000 2.811 128 D HA -0.145 4.495 4.640 0.000 0.000 0.231 128 D C 0.134 176.350 176.300 -0.139 0.000 1.157 128 D CA 0.479 54.449 54.000 -0.049 0.000 0.716 128 D CB -1.744 39.116 40.800 0.100 0.000 1.077 128 D HN 0.604 nan 8.370 nan 0.000 0.428 129 I N -0.519 119.957 120.570 -0.156 0.000 3.914 129 I HA 0.011 4.181 4.170 0.000 0.000 0.333 129 I C 0.165 176.203 176.117 -0.132 0.000 1.449 129 I CA -0.218 60.993 61.300 -0.147 0.000 1.135 129 I CB 0.088 38.010 38.000 -0.131 0.000 1.073 129 I HN -0.104 nan 8.210 nan 0.000 0.401 130 N N 2.750 121.384 118.700 -0.110 0.000 2.434 130 N HA -0.001 4.739 4.740 0.000 0.000 0.268 130 N C 0.280 175.683 175.510 -0.179 0.000 1.256 130 N CA 0.450 53.435 53.050 -0.108 0.000 0.914 130 N CB 0.777 39.221 38.487 -0.072 0.000 1.088 130 N HN 0.303 nan 8.380 nan 0.000 0.478 131 T N 0.394 114.807 114.554 -0.235 0.000 2.868 131 T HA 0.232 4.582 4.350 0.000 0.000 0.292 131 T C -1.704 172.825 174.700 -0.284 0.000 1.028 131 T CA -1.554 60.267 62.100 -0.465 0.000 1.059 131 T CB 1.430 70.058 68.868 -0.400 0.000 0.991 131 T HN 0.163 nan 8.240 nan 0.000 0.531 132 P HA 0.012 nan 4.420 nan 0.000 0.224 132 P C 1.056 178.362 177.300 0.010 0.000 1.142 132 P CA 0.863 63.937 63.100 -0.044 0.000 0.778 132 P CB -0.063 31.697 31.700 0.101 0.000 0.764 133 L N -2.138 119.082 121.223 -0.005 0.000 2.513 133 L HA 0.067 4.407 4.340 0.000 0.000 0.222 133 L C 1.822 178.681 176.870 -0.018 0.000 1.096 133 L CA 1.280 56.128 54.840 0.013 0.000 0.857 133 L CB -0.722 41.363 42.059 0.044 0.000 1.026 133 L HN 0.094 nan 8.230 nan 0.000 0.469 134 T N -4.890 109.640 114.554 -0.039 0.000 3.001 134 T HA 0.052 4.402 4.350 0.000 0.000 0.251 134 T C 0.917 175.595 174.700 -0.037 0.000 1.040 134 T CA -0.109 61.967 62.100 -0.039 0.000 0.985 134 T CB -0.412 68.431 68.868 -0.041 0.000 1.011 134 T HN 0.156 nan 8.240 nan 0.000 0.509 135 T N 1.352 115.884 114.554 -0.037 0.000 2.930 135 T HA 0.283 4.634 4.350 0.000 0.000 0.306 135 T C 1.002 175.689 174.700 -0.021 0.000 1.045 135 T CA -0.447 61.636 62.100 -0.028 0.000 1.134 135 T CB 1.253 70.108 68.868 -0.022 0.000 0.961 135 T HN 0.072 nan 8.240 nan 0.000 0.545 136 S N 1.155 116.844 115.700 -0.018 0.000 2.503 136 S HA 0.149 4.619 4.470 0.000 0.000 0.217 136 S C 1.129 175.722 174.600 -0.011 0.000 0.999 136 S CA -0.010 58.181 58.200 -0.015 0.000 0.914 136 S CB -0.024 63.168 63.200 -0.014 0.000 0.782 136 S HN 0.950 nan 8.310 nan 0.000 0.520 137 S N -0.667 115.027 115.700 -0.010 0.000 2.709 137 S HA 0.701 5.171 4.470 0.000 0.000 0.302 137 S C 0.568 175.169 174.600 0.002 0.000 1.127 137 S CA -0.419 57.779 58.200 -0.004 0.000 0.905 137 S CB 1.398 64.595 63.200 -0.005 0.000 1.151 137 S HN 0.106 nan 8.310 nan 0.000 0.510 138 G N 0.321 109.128 108.800 0.012 0.000 3.284 138 G HA2 0.155 4.115 3.960 0.000 0.000 0.236 138 G HA3 0.155 4.115 3.960 0.000 0.000 0.236 138 G C -0.242 174.676 174.900 0.030 0.000 1.158 138 G CA -0.569 44.547 45.100 0.028 0.000 0.774 138 G HN 0.625 nan 8.290 nan 0.000 0.545 139 N N 1.422 120.132 118.700 0.016 0.000 2.416 139 N HA 0.087 4.827 4.740 0.000 0.000 0.271 139 N C 1.274 176.792 175.510 0.013 0.000 1.245 139 N CA -0.053 53.007 53.050 0.016 0.000 0.940 139 N CB 1.790 40.280 38.487 0.005 0.000 1.175 139 N HN 0.093 nan 8.380 nan 0.000 0.483 140 L N 1.428 122.663 121.223 0.020 0.000 2.275 140 L HA -0.134 4.206 4.340 0.000 0.000 0.215 140 L C 2.216 179.092 176.870 0.010 0.000 1.119 140 L CA 0.680 55.507 54.840 -0.022 0.000 0.790 140 L CB -0.232 41.802 42.059 -0.043 0.000 0.919 140 L HN 0.545 nan 8.230 nan 0.000 0.443 141 A N 0.132 122.989 122.820 0.062 0.000 2.131 141 A HA -0.133 4.187 4.320 0.000 0.000 0.220 141 A C 2.052 179.694 177.584 0.097 0.000 1.158 141 A CA 1.636 53.738 52.037 0.110 0.000 0.665 141 A CB -0.760 18.303 19.000 0.106 0.000 0.795 141 A HN 0.454 nan 8.150 nan 0.000 0.460 142 G N -1.788 107.033 108.800 0.034 0.000 3.337 142 G HA2 0.333 4.293 3.960 0.000 0.000 0.246 142 G HA3 0.333 4.293 3.960 0.000 0.000 0.246 142 G C 0.795 175.690 174.900 -0.009 0.000 1.131 142 G CA 0.227 45.334 45.100 0.010 0.000 0.773 142 G HN 0.598 nan 8.290 nan 0.000 0.544 143 Q N -0.626 119.170 119.800 -0.007 0.000 2.140 143 Q HA 0.095 4.435 4.340 0.000 0.000 0.227 143 Q C -1.407 174.610 176.000 0.029 0.000 0.798 143 Q CA -0.880 54.916 55.803 -0.012 0.000 0.987 143 Q CB 0.914 29.661 28.738 0.014 0.000 1.161 143 Q HN 0.179 nan 8.270 nan 0.000 0.480 144 P HA -0.260 nan 4.420 nan 0.000 0.218 144 P C 1.452 178.785 177.300 0.054 0.000 1.165 144 P CA 1.519 64.652 63.100 0.056 0.000 0.922 144 P CB 0.073 31.878 31.700 0.174 0.000 0.794 145 V N -0.331 119.505 119.914 -0.130 0.000 2.392 145 V HA -0.265 3.855 4.120 0.000 0.000 0.249 145 V C 2.450 178.498 176.094 -0.077 0.000 1.059 145 V CA 2.106 64.286 62.300 -0.201 0.000 1.051 145 V CB -1.924 29.653 31.823 -0.410 0.000 0.658 145 V HN 0.133 nan 8.190 nan 0.000 0.455 146 A N -0.513 122.265 122.820 -0.071 0.000 1.978 146 A HA -0.168 4.152 4.320 0.000 0.000 0.220 146 A C 1.946 179.466 177.584 -0.106 0.000 1.170 146 A CA 1.774 53.714 52.037 -0.161 0.000 0.636 146 A CB -0.635 18.140 19.000 -0.375 0.000 0.810 146 A HN 0.506 nan 8.150 nan 0.000 0.448 147 F N -0.859 119.018 119.950 -0.122 0.000 2.664 147 F HA 0.195 4.722 4.527 0.000 0.000 0.296 147 F C 1.752 177.552 175.800 -0.000 0.000 1.125 147 F CA 0.550 58.549 58.000 -0.003 0.000 1.444 147 F CB -0.010 38.963 39.000 -0.046 0.000 1.114 147 F HN 0.079 nan 8.300 nan 0.000 0.576 148 L N -0.870 120.435 121.223 0.137 0.000 2.416 148 L HA 0.116 4.456 4.340 0.000 0.000 0.216 148 L C 0.622 177.504 176.870 0.022 0.000 1.098 148 L CA 0.089 54.970 54.840 0.068 0.000 0.840 148 L CB -0.010 42.084 42.059 0.059 0.000 0.981 148 L HN -0.084 nan 8.230 nan 0.000 0.462 149 L N 0.521 121.747 121.223 0.006 0.000 2.397 149 L HA 0.062 4.402 4.340 0.000 0.000 0.271 149 L C 1.203 178.069 176.870 -0.006 0.000 1.148 149 L CA 0.110 54.943 54.840 -0.011 0.000 0.825 149 L CB 1.246 43.288 42.059 -0.027 0.000 1.117 149 L HN 0.111 nan 8.230 nan 0.000 0.456 150 K N 1.592 121.982 120.400 -0.016 0.000 2.044 150 K HA -0.115 4.205 4.320 0.000 0.000 0.204 150 K C 1.441 178.026 176.600 -0.025 0.000 1.049 150 K CA 1.111 57.384 56.287 -0.023 0.000 0.945 150 K CB 0.135 32.622 32.500 -0.021 0.000 0.724 150 K HN 0.501 nan 8.250 nan 0.000 0.440 151 E N 0.655 120.843 120.200 -0.021 0.000 2.401 151 E HA -0.127 4.223 4.350 0.000 0.000 0.199 151 E C 1.007 177.601 176.600 -0.011 0.000 1.023 151 E CA 0.629 57.016 56.400 -0.021 0.000 0.859 151 E CB 0.063 29.747 29.700 -0.025 0.000 0.780 151 E HN 0.052 nan 8.360 nan 0.000 0.523 152 L N 0.016 121.243 121.223 0.007 0.000 2.616 152 L HA 0.158 4.498 4.340 0.000 0.000 0.229 152 L C 0.570 177.473 176.870 0.055 0.000 1.110 152 L CA 0.246 55.124 54.840 0.064 0.000 0.884 152 L CB -0.014 42.100 42.059 0.092 0.000 1.115 152 L HN -0.127 nan 8.230 nan 0.000 0.481 153 K N -0.283 120.087 120.400 -0.050 0.000 2.412 153 K HA 0.335 4.656 4.320 0.000 0.000 0.281 153 K C 1.240 177.701 176.600 -0.233 0.000 1.027 153 K CA 0.940 57.113 56.287 -0.191 0.000 0.989 153 K CB 0.172 32.583 32.500 -0.149 0.000 0.935 153 K HN 0.244 nan 8.250 nan 0.000 0.475 154 G N 3.846 112.401 108.800 -0.409 0.000 2.253 154 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 154 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 154 G C 0.820 175.583 174.900 -0.229 0.000 0.998 154 G CA 0.220 45.137 45.100 -0.304 0.000 0.621 154 G HN 0.648 nan 8.290 nan 0.000 0.524 155 K N -0.039 120.269 120.400 -0.154 0.000 2.362 155 K HA 0.178 4.498 4.320 0.000 0.000 0.200 155 K C 0.813 177.466 176.600 0.090 0.000 1.046 155 K CA 1.239 57.532 56.287 0.010 0.000 0.952 155 K CB -0.248 32.315 32.500 0.104 0.000 0.753 155 K HN 0.819 nan 8.250 nan 0.000 0.466 156 F N 0.143 120.029 119.950 -0.107 0.000 2.588 156 F HA 0.520 5.047 4.527 0.000 0.000 0.310 156 F C -2.872 172.873 175.800 -0.091 0.000 1.082 156 F CA -3.470 54.472 58.000 -0.097 0.000 0.929 156 F CB 0.582 39.496 39.000 -0.143 0.000 1.254 156 F HN -0.257 nan 8.300 nan 0.000 0.455 157 P HA 0.026 nan 4.420 nan 0.000 0.265 157 P C -0.693 176.556 177.300 -0.085 0.000 1.193 157 P CA 0.066 63.183 63.100 0.028 0.000 0.765 157 P CB 0.745 32.607 31.700 0.271 0.000 0.823 158 D N 1.585 121.859 120.400 -0.211 0.000 2.525 158 D HA 0.057 4.697 4.640 0.000 0.000 0.235 158 D C 0.284 176.366 176.300 -0.363 0.000 1.137 158 D CA 0.351 54.197 54.000 -0.257 0.000 0.868 158 D CB 0.747 41.434 40.800 -0.188 0.000 1.180 158 D HN 0.077 nan 8.370 nan 0.000 0.465 159 V N 3.696 123.453 119.914 -0.262 0.000 2.547 159 V HA 0.239 4.359 4.120 0.000 0.000 0.299 159 V C -2.120 173.920 176.094 -0.090 0.000 1.040 159 V CA -1.873 60.184 62.300 -0.406 0.000 0.913 159 V CB 1.583 33.356 31.823 -0.083 0.000 0.992 159 V HN 0.367 nan 8.190 nan 0.000 0.449 160 P HA 0.243 nan 4.420 nan 0.000 0.262 160 P C 0.905 178.338 177.300 0.222 0.000 1.199 160 P CA 1.414 64.541 63.100 0.045 0.000 0.763 160 P CB 0.422 32.156 31.700 0.057 0.000 0.790 161 G N 2.289 111.193 108.800 0.174 0.000 2.213 161 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 161 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 161 G C 0.317 175.235 174.900 0.031 0.000 0.992 161 G CA -0.474 44.685 45.100 0.097 0.000 0.632 161 G HN 0.429 nan 8.290 nan 0.000 0.511 162 F N 2.371 122.382 119.950 0.102 0.000 2.850 162 F HA 0.361 4.888 4.527 0.000 0.000 0.306 162 F C 1.950 177.612 175.800 -0.230 0.000 1.162 162 F CA 0.439 58.384 58.000 -0.092 0.000 1.327 162 F CB 0.751 39.821 39.000 0.117 0.000 0.953 162 F HN 0.206 nan 8.300 nan 0.000 0.507 163 S N -0.469 115.252 115.700 0.035 0.000 2.470 163 S HA -0.119 4.351 4.470 0.000 0.000 0.225 163 S C 1.808 176.402 174.600 -0.009 0.000 1.006 163 S CA 0.135 58.340 58.200 0.008 0.000 0.934 163 S CB -0.684 62.552 63.200 0.060 0.000 0.778 163 S HN 0.680 nan 8.310 nan 0.000 0.517 164 W N 2.293 123.612 121.300 0.033 0.000 2.519 164 W HA 0.272 4.932 4.660 0.000 0.000 0.266 164 W C -0.228 176.318 176.519 0.045 0.000 1.253 164 W CA -0.312 57.044 57.345 0.017 0.000 1.274 164 W CB -1.074 28.375 29.460 -0.018 0.000 1.114 164 W HN -0.035 nan 8.180 nan 0.000 0.596 165 V N 3.224 122.623 119.914 -0.858 0.000 2.637 165 V HA 0.188 4.308 4.120 0.000 0.000 0.296 165 V C 0.289 176.236 176.094 -0.245 0.000 1.046 165 V CA 0.563 62.419 62.300 -0.740 0.000 1.066 165 V CB 0.926 32.275 31.823 -0.789 0.000 0.968 165 V HN -0.018 nan 8.190 nan 0.000 0.483 166 T N 5.926 120.404 114.554 -0.126 0.000 2.881 166 T HA 0.381 4.731 4.350 0.000 0.000 0.291 166 T C -2.651 172.029 174.700 -0.033 0.000 0.990 166 T CA -1.221 60.846 62.100 -0.055 0.000 0.976 166 T CB 1.644 70.508 68.868 -0.007 0.000 0.970 166 T HN 0.448 nan 8.240 nan 0.000 0.438 167 P HA 0.086 nan 4.420 nan 0.000 0.255 167 P C 0.353 177.652 177.300 -0.001 0.000 1.161 167 P CA 0.116 63.208 63.100 -0.012 0.000 0.768 167 P CB 0.276 31.962 31.700 -0.023 0.000 0.746 168 A N 5.312 128.138 122.820 0.010 0.000 1.975 168 A HA 0.064 4.384 4.320 0.000 0.000 0.215 168 A C 1.023 178.608 177.584 0.003 0.000 1.170 168 A CA 1.112 53.157 52.037 0.013 0.000 0.656 168 A CB -0.423 18.590 19.000 0.022 0.000 0.821 168 A HN 0.602 nan 8.150 nan 0.000 0.449 169 I N -2.974 117.595 120.570 -0.002 0.000 3.095 169 I HA 0.646 4.816 4.170 0.000 0.000 0.310 169 I C -0.460 175.650 176.117 -0.012 0.000 1.196 169 I CA -0.616 60.680 61.300 -0.007 0.000 0.985 169 I CB 1.253 39.251 38.000 -0.005 0.000 1.250 169 I HN 0.107 nan 8.210 nan 0.000 0.446 170 S N 1.976 117.669 115.700 -0.012 0.000 2.718 170 S HA 0.748 5.218 4.470 0.000 0.000 0.300 170 S C 1.205 175.798 174.600 -0.013 0.000 1.117 170 S CA -0.063 58.129 58.200 -0.014 0.000 1.002 170 S CB 1.564 64.756 63.200 -0.013 0.000 1.092 170 S HN 1.290 nan 8.310 nan 0.000 0.542 171 A N 1.223 124.034 122.820 -0.014 0.000 1.997 171 A HA -0.112 4.208 4.320 0.000 0.000 0.221 171 A C 1.822 179.430 177.584 0.040 0.000 1.172 171 A CA 1.487 53.519 52.037 -0.009 0.000 0.645 171 A CB -0.742 18.251 19.000 -0.011 0.000 0.813 171 A HN 0.699 nan 8.150 nan 0.000 0.454 172 K N 0.235 120.667 120.400 0.053 0.000 2.505 172 K HA 0.031 4.351 4.320 0.000 0.000 0.192 172 K C -0.076 176.578 176.600 0.089 0.000 1.025 172 K CA 0.480 56.830 56.287 0.104 0.000 1.086 172 K CB -0.001 32.506 32.500 0.012 0.000 0.840 172 K HN 0.552 nan 8.250 nan 0.000 0.514 173 D N -0.139 120.303 120.400 0.070 0.000 2.469 173 D HA 0.127 4.767 4.640 0.000 0.000 0.213 173 D C 0.125 176.475 176.300 0.083 0.000 1.135 173 D CA -0.039 53.998 54.000 0.062 0.000 0.834 173 D CB 1.175 41.987 40.800 0.020 0.000 1.009 173 D HN 0.128 nan 8.370 nan 0.000 0.507 174 I N 0.895 121.502 120.570 0.061 0.000 2.689 174 I HA 0.329 4.499 4.170 0.000 0.000 0.299 174 I C -1.523 174.554 176.117 -0.067 0.000 1.059 174 I CA -0.801 60.482 61.300 -0.028 0.000 1.055 174 I CB 2.465 40.352 38.000 -0.190 0.000 1.243 174 I HN -0.410 nan 8.210 nan 0.000 0.425 175 V N 6.940 126.815 119.914 -0.064 0.000 2.569 175 V HA 0.364 4.484 4.120 0.000 0.000 0.301 175 V C -1.105 174.999 176.094 0.017 0.000 1.044 175 V CA -0.546 61.729 62.300 -0.042 0.000 0.874 175 V CB 1.558 33.434 31.823 0.089 0.000 1.002 175 V HN 0.499 nan 8.190 nan 0.000 0.424 176 Y N 4.636 125.028 120.300 0.154 0.000 2.301 176 Y HA 0.662 5.212 4.550 0.000 0.000 0.325 176 Y C 0.348 176.389 175.900 0.235 0.000 1.203 176 Y CA -0.808 57.416 58.100 0.206 0.000 1.255 176 Y CB 1.229 39.773 38.460 0.140 0.000 1.232 176 Y HN 0.414 nan 8.280 nan 0.000 0.501 177 I N 1.129 121.931 120.570 0.386 0.000 2.571 177 I HA 0.413 4.583 4.170 0.000 0.000 0.289 177 I C 0.419 176.632 176.117 0.161 0.000 1.115 177 I CA -0.405 61.046 61.300 0.252 0.000 1.045 177 I CB 2.091 40.162 38.000 0.119 0.000 1.238 177 I HN 0.786 nan 8.210 nan 0.000 0.424 178 G N 5.136 114.026 108.800 0.150 0.000 2.179 178 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 178 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 178 G C 0.223 175.158 174.900 0.059 0.000 0.990 178 G CA -0.622 44.531 45.100 0.087 0.000 0.646 178 G HN 0.475 nan 8.290 nan 0.000 0.517 179 L N 0.494 121.760 121.223 0.071 0.000 2.615 179 L HA 0.214 4.554 4.340 0.000 0.000 0.284 179 L C 1.740 178.590 176.870 -0.034 0.000 1.237 179 L CA 1.594 56.420 54.840 -0.023 0.000 0.905 179 L CB 0.269 42.291 42.059 -0.062 0.000 1.149 179 L HN 0.639 nan 8.230 nan 0.000 0.499 180 R N 0.296 120.737 120.500 -0.100 0.000 2.371 180 R HA 0.155 4.495 4.340 0.000 0.000 0.261 180 R C -0.700 175.534 176.300 -0.110 0.000 0.768 180 R CA -0.393 55.658 56.100 -0.080 0.000 0.992 180 R CB 0.188 30.456 30.300 -0.054 0.000 1.687 180 R HN 0.513 nan 8.270 nan 0.000 0.463 181 D N 1.309 121.616 120.400 -0.154 0.000 2.586 181 D HA 0.250 4.890 4.640 0.000 0.000 0.254 181 D C -1.420 174.858 176.300 -0.038 0.000 1.248 181 D CA -0.244 53.697 54.000 -0.100 0.000 0.843 181 D CB 1.652 42.368 40.800 -0.140 0.000 1.332 181 D HN 0.059 nan 8.370 nan 0.000 0.523 182 V N 2.252 122.129 119.914 -0.062 0.000 2.513 182 V HA 0.432 4.552 4.120 0.000 0.000 0.299 182 V C 0.350 176.424 176.094 -0.033 0.000 1.035 182 V CA -0.883 61.381 62.300 -0.059 0.000 0.889 182 V CB 1.918 33.678 31.823 -0.106 0.000 0.988 182 V HN 0.334 nan 8.190 nan 0.000 0.440 183 D N 4.847 125.240 120.400 -0.012 0.000 2.358 183 D HA 0.233 4.873 4.640 0.000 0.000 0.244 183 D C -1.592 174.722 176.300 0.023 0.000 1.163 183 D CA -1.409 52.589 54.000 -0.003 0.000 0.945 183 D CB 1.508 42.306 40.800 -0.004 0.000 1.152 183 D HN 0.223 nan 8.370 nan 0.000 0.451 184 P HA -0.127 nan 4.420 nan 0.000 0.215 184 P C 1.356 178.716 177.300 0.100 0.000 1.157 184 P CA 1.517 64.651 63.100 0.056 0.000 0.874 184 P CB 0.186 31.894 31.700 0.013 0.000 0.790 185 G N -0.293 108.536 108.800 0.049 0.000 2.404 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 185 G C 1.471 176.419 174.900 0.080 0.000 1.174 185 G CA 0.522 45.657 45.100 0.060 0.000 0.780 185 G HN 0.257 nan 8.290 nan 0.000 0.537 186 E N -0.488 119.725 120.200 0.022 0.000 2.085 186 E HA -0.203 4.147 4.350 0.000 0.000 0.194 186 E C 2.142 178.718 176.600 -0.040 0.000 0.994 186 E CA 0.972 57.353 56.400 -0.032 0.000 0.801 186 E CB -0.298 29.361 29.700 -0.067 0.000 0.743 186 E HN 0.591 nan 8.360 nan 0.000 0.453 187 H N -0.314 118.707 119.070 -0.082 0.000 2.326 187 H HA -0.174 4.382 4.556 0.000 0.000 0.301 187 H C 2.144 177.437 175.328 -0.057 0.000 1.081 187 H CA 1.676 57.656 56.048 -0.113 0.000 1.334 187 H CB -0.148 29.563 29.762 -0.085 0.000 1.385 187 H HN 0.212 nan 8.280 nan 0.000 0.504 188 Y N 1.503 121.724 120.300 -0.132 0.000 2.114 188 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 188 Y C 2.576 178.373 175.900 -0.172 0.000 1.165 188 Y CA 2.029 60.038 58.100 -0.150 0.000 1.148 188 Y CB -0.648 37.778 38.460 -0.056 0.000 0.972 188 Y HN 0.152 nan 8.280 nan 0.000 0.504 189 I N 0.634 121.137 120.570 -0.111 0.000 2.099 189 I HA -0.335 3.835 4.170 0.000 0.000 0.239 189 I C 2.584 178.559 176.117 -0.238 0.000 1.066 189 I CA 2.137 63.332 61.300 -0.175 0.000 1.324 189 I CB -0.770 37.200 38.000 -0.050 0.000 1.037 189 I HN 0.418 nan 8.210 nan 0.000 0.401 190 I N -0.842 119.594 120.570 -0.223 0.000 2.335 190 I HA -0.254 3.916 4.170 0.000 0.000 0.251 190 I C 2.333 178.312 176.117 -0.229 0.000 1.129 190 I CA 1.578 62.758 61.300 -0.199 0.000 1.402 190 I CB -0.494 37.355 38.000 -0.252 0.000 1.069 190 I HN 0.128 nan 8.210 nan 0.000 0.424 191 K N 1.182 121.365 120.400 -0.362 0.000 2.076 191 K HA 0.006 4.326 4.320 0.000 0.000 0.204 191 K C 2.184 178.616 176.600 -0.280 0.000 1.051 191 K CA 1.755 57.855 56.287 -0.312 0.000 0.949 191 K CB -0.836 31.403 32.500 -0.435 0.000 0.726 191 K HN 0.366 nan 8.250 nan 0.000 0.443 192 T N 1.848 116.151 114.554 -0.418 0.000 2.833 192 T HA -0.076 4.274 4.350 0.000 0.000 0.269 192 T C 1.373 175.940 174.700 -0.222 0.000 1.054 192 T CA 0.930 62.790 62.100 -0.399 0.000 1.135 192 T CB 0.006 68.483 68.868 -0.653 0.000 0.869 192 T HN -0.046 nan 8.240 nan 0.000 0.466 193 L N 0.156 121.272 121.223 -0.179 0.000 2.607 193 L HA 0.406 4.746 4.340 0.000 0.000 0.228 193 L C 1.648 178.481 176.870 -0.063 0.000 1.123 193 L CA 0.126 54.905 54.840 -0.102 0.000 0.890 193 L CB -0.859 41.150 42.059 -0.083 0.000 1.103 193 L HN 0.341 nan 8.230 nan 0.000 0.468 194 G N 0.890 109.650 108.800 -0.067 0.000 2.338 194 G HA2 -0.303 3.657 3.960 0.000 0.000 0.296 194 G HA3 -0.303 3.657 3.960 0.000 0.000 0.296 194 G C 0.310 175.211 174.900 0.001 0.000 1.040 194 G CA 0.044 45.128 45.100 -0.027 0.000 1.004 194 G HN 0.326 nan 8.290 nan 0.000 0.509 195 I N 0.102 120.679 120.570 0.011 0.000 2.337 195 I HA 0.183 4.353 4.170 0.000 0.000 0.291 195 I C 0.897 177.045 176.117 0.051 0.000 1.046 195 I CA -0.780 60.535 61.300 0.025 0.000 1.324 195 I CB 0.944 38.963 38.000 0.031 0.000 1.409 195 I HN 0.092 nan 8.210 nan 0.000 0.494 196 K N 7.716 128.019 120.400 -0.162 0.000 2.489 196 K HA 0.088 4.409 4.320 0.000 0.000 0.278 196 K C -1.151 175.309 176.600 -0.233 0.000 1.000 196 K CA 0.585 56.605 56.287 -0.446 0.000 1.012 196 K CB 0.238 32.082 32.500 -1.092 0.000 0.903 196 K HN 0.443 nan 8.250 nan 0.000 0.485 197 Y N 1.025 121.053 120.300 -0.453 0.000 2.592 197 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 197 Y C -1.598 173.978 175.900 -0.540 0.000 1.136 197 Y CA -1.531 56.406 58.100 -0.272 0.000 1.042 197 Y CB 0.840 39.314 38.460 0.022 0.000 1.325 197 Y HN 0.303 nan 8.280 nan 0.000 0.457 198 F N 2.548 122.546 119.950 0.079 0.000 2.451 198 F HA 0.516 5.043 4.527 0.000 0.000 0.367 198 F C 0.538 176.412 175.800 0.123 0.000 1.100 198 F CA -0.706 57.299 58.000 0.007 0.000 1.171 198 F CB 1.260 40.247 39.000 -0.023 0.000 1.405 198 F HN 0.722 nan 8.300 nan 0.000 0.482 199 S N 2.196 118.071 115.700 0.292 0.000 2.606 199 S HA 0.125 4.595 4.470 0.000 0.000 0.257 199 S C 1.503 176.197 174.600 0.156 0.000 1.327 199 S CA -0.714 57.621 58.200 0.225 0.000 0.984 199 S CB 0.707 64.036 63.200 0.214 0.000 0.941 199 S HN 0.491 nan 8.310 nan 0.000 0.576 200 M N 1.367 121.027 119.600 0.100 0.000 2.346 200 M HA -0.070 4.410 4.480 0.000 0.000 0.263 200 M C 2.398 178.741 176.300 0.072 0.000 1.064 200 M CA 1.927 57.273 55.300 0.077 0.000 1.083 200 M CB -2.325 30.305 32.600 0.050 0.000 1.399 200 M HN 1.030 nan 8.290 nan 0.000 0.435 201 T N -2.163 112.437 114.554 0.076 0.000 2.821 201 T HA -0.108 4.242 4.350 0.000 0.000 0.267 201 T C 1.652 176.393 174.700 0.069 0.000 1.046 201 T CA 1.336 63.473 62.100 0.062 0.000 1.139 201 T CB -0.133 68.769 68.868 0.057 0.000 0.871 201 T HN 0.222 nan 8.240 nan 0.000 0.454 202 E N 1.017 121.277 120.200 0.100 0.000 2.072 202 E HA 0.038 4.388 4.350 0.000 0.000 0.190 202 E C 2.398 179.066 176.600 0.114 0.000 0.982 202 E CA 0.770 57.246 56.400 0.127 0.000 0.803 202 E CB -0.693 29.140 29.700 0.222 0.000 0.755 202 E HN 0.390 nan 8.360 nan 0.000 0.453 203 V N 1.786 121.762 119.914 0.104 0.000 2.407 203 V HA -0.262 3.858 4.120 0.000 0.000 0.248 203 V C 1.473 177.580 176.094 0.021 0.000 1.055 203 V CA 1.952 64.276 62.300 0.040 0.000 1.049 203 V CB -0.506 31.342 31.823 0.042 0.000 0.662 203 V HN 0.226 nan 8.190 nan 0.000 0.455 204 D N 0.025 120.446 120.400 0.034 0.000 2.097 204 D HA -0.175 4.465 4.640 0.000 0.000 0.195 204 D C 2.157 178.466 176.300 0.015 0.000 0.989 204 D CA 1.536 55.550 54.000 0.023 0.000 0.827 204 D CB -0.234 40.582 40.800 0.028 0.000 0.966 204 D HN 0.437 nan 8.370 nan 0.000 0.456 205 K N 0.625 121.040 120.400 0.025 0.000 2.002 205 K HA -0.103 4.217 4.320 0.000 0.000 0.209 205 K C 2.220 178.827 176.600 0.012 0.000 1.048 205 K CA 0.938 57.238 56.287 0.021 0.000 0.930 205 K CB -0.112 32.407 32.500 0.031 0.000 0.714 205 K HN 0.117 nan 8.250 nan 0.000 0.438 206 L N -0.362 120.868 121.223 0.013 0.000 2.127 206 L HA 0.156 4.496 4.340 0.000 0.000 0.203 206 L C 0.877 177.723 176.870 -0.039 0.000 1.080 206 L CA 0.458 55.293 54.840 -0.009 0.000 0.768 206 L CB -0.430 41.622 42.059 -0.012 0.000 0.924 206 L HN 0.550 nan 8.230 nan 0.000 0.444 207 G N 0.280 109.052 108.800 -0.047 0.000 2.895 207 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 207 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 207 G C 0.070 174.904 174.900 -0.111 0.000 1.108 207 G CA -0.295 44.761 45.100 -0.074 0.000 0.761 207 G HN 0.030 nan 8.290 nan 0.000 0.611 208 I N 2.478 122.976 120.570 -0.120 0.000 2.381 208 I HA -0.085 4.086 4.170 0.000 0.000 0.255 208 I C 2.526 178.580 176.117 -0.106 0.000 1.140 208 I CA 3.263 64.498 61.300 -0.108 0.000 1.404 208 I CB -0.503 37.462 38.000 -0.060 0.000 1.075 208 I HN 0.943 nan 8.210 nan 0.000 0.433 209 G N -0.182 108.483 108.800 -0.225 0.000 2.480 209 G HA2 -0.354 3.606 3.960 0.000 0.000 0.216 209 G HA3 -0.354 3.606 3.960 0.000 0.000 0.216 209 G C 1.721 176.612 174.900 -0.015 0.000 1.200 209 G CA 1.041 46.054 45.100 -0.145 0.000 0.782 209 G HN 0.332 nan 8.290 nan 0.000 0.554 210 K N 0.303 120.663 120.400 -0.068 0.000 2.148 210 K HA 0.052 4.373 4.320 0.000 0.000 0.204 210 K C 2.504 179.003 176.600 -0.169 0.000 1.050 210 K CA 0.913 57.160 56.287 -0.067 0.000 0.942 210 K CB -0.639 31.832 32.500 -0.048 0.000 0.724 210 K HN 0.184 nan 8.250 nan 0.000 0.446 211 V N 0.774 120.523 119.914 -0.276 0.000 2.255 211 V HA -0.301 3.820 4.120 0.000 0.000 0.247 211 V C 2.336 178.037 176.094 -0.654 0.000 1.051 211 V CA 1.918 63.827 62.300 -0.651 0.000 1.018 211 V CB -0.462 31.023 31.823 -0.563 0.000 0.641 211 V HN 0.344 nan 8.190 nan 0.000 0.445 212 M N -0.697 118.691 119.600 -0.353 0.000 2.213 212 M HA -0.153 4.327 4.480 0.000 0.000 0.263 212 M C 2.098 178.182 176.300 -0.360 0.000 1.062 212 M CA 1.412 56.464 55.300 -0.414 0.000 1.105 212 M CB -1.282 31.203 32.600 -0.192 0.000 1.385 212 M HN 0.496 nan 8.290 nan 0.000 0.417 213 E N 0.306 120.438 120.200 -0.113 0.000 2.051 213 E HA -0.199 4.151 4.350 0.000 0.000 0.192 213 E C 1.866 178.484 176.600 0.029 0.000 0.991 213 E CA 1.336 57.756 56.400 0.034 0.000 0.799 213 E CB 0.133 29.857 29.700 0.040 0.000 0.748 213 E HN 0.539 nan 8.360 nan 0.000 0.449 214 E N -0.601 119.573 120.200 -0.043 0.000 2.072 214 E HA -0.158 4.192 4.350 0.000 0.000 0.191 214 E C 2.241 178.936 176.600 0.159 0.000 0.985 214 E CA 1.540 57.994 56.400 0.089 0.000 0.801 214 E CB -0.094 29.719 29.700 0.189 0.000 0.750 214 E HN 0.380 nan 8.360 nan 0.000 0.452 215 T N -0.764 113.784 114.554 -0.009 0.000 2.833 215 T HA -0.138 4.212 4.350 0.000 0.000 0.269 215 T C 1.617 176.390 174.700 0.122 0.000 1.054 215 T CA 0.852 63.002 62.100 0.083 0.000 1.135 215 T CB -0.276 68.521 68.868 -0.118 0.000 0.869 215 T HN -0.023 nan 8.240 nan 0.000 0.466 216 F N 2.560 122.577 119.950 0.111 0.000 2.293 216 F HA 0.141 4.668 4.527 0.000 0.000 0.297 216 F C 3.035 178.888 175.800 0.087 0.000 1.089 216 F CA 0.555 58.603 58.000 0.081 0.000 1.377 216 F CB -0.884 38.136 39.000 0.034 0.000 1.051 216 F HN 0.388 nan 8.300 nan 0.000 0.511 217 S N -1.168 114.702 115.700 0.283 0.000 2.428 217 S HA -0.216 4.254 4.470 0.000 0.000 0.230 217 S C 1.970 176.679 174.600 0.182 0.000 1.014 217 S CA 0.709 59.024 58.200 0.191 0.000 0.957 217 S CB -1.227 62.068 63.200 0.157 0.000 0.784 217 S HN 0.449 nan 8.310 nan 0.000 0.499 218 Y N 2.238 122.605 120.300 0.110 0.000 2.153 218 Y HA 0.176 4.726 4.550 0.000 0.000 0.289 218 Y C 1.949 177.895 175.900 0.076 0.000 1.127 218 Y CA 1.309 59.457 58.100 0.081 0.000 1.131 218 Y CB -0.342 38.170 38.460 0.086 0.000 0.995 218 Y HN 0.176 nan 8.280 nan 0.000 0.505 219 L N -0.510 120.826 121.223 0.189 0.000 2.209 219 L HA -0.060 4.280 4.340 0.000 0.000 0.207 219 L C 1.436 178.334 176.870 0.046 0.000 1.094 219 L CA 0.771 55.665 54.840 0.090 0.000 0.790 219 L CB -0.137 42.062 42.059 0.235 0.000 0.932 219 L HN 0.231 nan 8.230 nan 0.000 0.447 220 L N -1.170 120.111 121.223 0.096 0.000 2.857 220 L HA 0.259 4.599 4.340 0.000 0.000 0.249 220 L C 2.142 179.023 176.870 0.019 0.000 1.172 220 L CA -0.082 54.785 54.840 0.045 0.000 0.980 220 L CB -0.026 42.061 42.059 0.046 0.000 1.299 220 L HN 0.109 nan 8.230 nan 0.000 0.535 221 G N 0.938 109.746 108.800 0.013 0.000 2.480 221 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 221 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 221 G C 1.728 176.618 174.900 -0.017 0.000 1.200 221 G CA 0.639 45.741 45.100 0.004 0.000 0.782 221 G HN 0.268 nan 8.290 nan 0.000 0.554 222 R N -0.200 120.276 120.500 -0.039 0.000 2.046 222 R HA 0.161 4.501 4.340 0.000 0.000 0.223 222 R C 0.515 176.796 176.300 -0.032 0.000 1.179 222 R CA 0.684 56.762 56.100 -0.037 0.000 0.952 222 R CB -0.146 30.124 30.300 -0.050 0.000 0.843 222 R HN 0.158 nan 8.270 nan 0.000 0.439 223 K N 1.344 121.722 120.400 -0.036 0.000 2.185 223 K HA 0.298 4.618 4.320 0.000 0.000 0.240 223 K C -0.641 175.940 176.600 -0.032 0.000 0.983 223 K CA -0.863 55.404 56.287 -0.032 0.000 0.873 223 K CB 1.490 33.970 32.500 -0.033 0.000 1.118 223 K HN -0.257 nan 8.250 nan 0.000 0.441 224 K N 2.754 123.133 120.400 -0.036 0.000 2.354 224 K HA 0.152 4.472 4.320 0.000 0.000 0.257 224 K C -0.097 176.475 176.600 -0.046 0.000 1.062 224 K CA -0.443 55.818 56.287 -0.043 0.000 0.971 224 K CB 0.531 33.000 32.500 -0.052 0.000 1.305 224 K HN 0.477 nan 8.250 nan 0.000 0.449 225 R N 1.920 122.396 120.500 -0.039 0.000 2.797 225 R HA 0.636 4.976 4.340 0.000 0.000 0.251 225 R C -2.563 173.708 176.300 -0.049 0.000 1.107 225 R CA -2.296 53.774 56.100 -0.051 0.000 1.084 225 R CB -0.388 29.888 30.300 -0.039 0.000 1.205 225 R HN 0.100 nan 8.270 nan 0.000 0.515 226 P HA 0.234 nan 4.420 nan 0.000 0.271 226 P C -0.570 176.760 177.300 0.050 0.000 1.218 226 P CA 0.010 63.086 63.100 -0.039 0.000 0.780 226 P CB 0.482 32.103 31.700 -0.133 0.000 0.901 227 I N 2.196 122.838 120.570 0.120 0.000 2.377 227 I HA 0.254 4.424 4.170 0.000 0.000 0.293 227 I C 0.203 176.475 176.117 0.259 0.000 0.987 227 I CA -0.518 60.881 61.300 0.166 0.000 1.185 227 I CB 1.114 39.197 38.000 0.138 0.000 1.341 227 I HN 0.410 nan 8.210 nan 0.000 0.455 228 H N 6.613 125.800 119.070 0.196 0.000 2.691 228 H HA 0.398 4.955 4.556 0.000 0.000 0.281 228 H C -1.109 174.322 175.328 0.172 0.000 1.121 228 H CA -0.760 55.441 56.048 0.255 0.000 1.254 228 H CB 1.004 30.931 29.762 0.276 0.000 1.390 228 H HN 0.451 nan 8.280 nan 0.000 0.491 229 L N 4.521 125.704 121.223 -0.066 0.000 2.283 229 L HA 0.321 4.662 4.340 0.000 0.000 0.287 229 L C -0.416 176.421 176.870 -0.055 0.000 1.073 229 L CA 0.239 55.080 54.840 0.003 0.000 0.822 229 L CB 0.871 42.934 42.059 0.005 0.000 1.186 229 L HN 0.512 nan 8.230 nan 0.000 0.436 230 S N 5.527 121.245 115.700 0.030 0.000 2.434 230 S HA 0.394 4.864 4.470 0.000 0.000 0.318 230 S C -0.748 173.751 174.600 -0.168 0.000 1.062 230 S CA -0.460 57.704 58.200 -0.061 0.000 1.116 230 S CB -0.276 62.768 63.200 -0.261 0.000 0.977 230 S HN 0.452 nan 8.310 nan 0.000 0.480 231 F N 4.559 124.399 119.950 -0.183 0.000 2.371 231 F HA 0.349 4.876 4.527 0.000 0.000 0.363 231 F C 0.159 175.806 175.800 -0.254 0.000 1.122 231 F CA -1.406 56.489 58.000 -0.175 0.000 1.129 231 F CB 0.795 39.725 39.000 -0.117 0.000 1.173 231 F HN 0.409 nan 8.300 nan 0.000 0.489 232 D N 5.350 125.692 120.400 -0.098 0.000 2.380 232 D HA 0.052 4.692 4.640 0.000 0.000 0.230 232 D C 1.119 177.555 176.300 0.227 0.000 1.154 232 D CA 0.076 54.014 54.000 -0.104 0.000 0.859 232 D CB 1.495 42.226 40.800 -0.114 0.000 1.045 232 D HN 0.445 nan 8.370 nan 0.000 0.495 233 V N 3.732 123.796 119.914 0.250 0.000 2.636 233 V HA -0.288 3.832 4.120 0.000 0.000 0.258 233 V C 1.375 177.617 176.094 0.247 0.000 1.092 233 V CA 2.387 64.850 62.300 0.270 0.000 1.110 233 V CB -0.461 31.429 31.823 0.112 0.000 0.685 233 V HN 0.679 nan 8.190 nan 0.000 0.481 234 D N -0.764 119.750 120.400 0.190 0.000 2.344 234 D HA 0.088 4.728 4.640 0.000 0.000 0.242 234 D C 1.635 178.032 176.300 0.163 0.000 1.159 234 D CA 0.806 54.916 54.000 0.184 0.000 0.859 234 D CB -0.235 40.693 40.800 0.213 0.000 0.925 234 D HN 0.339 nan 8.370 nan 0.000 0.510 235 G N -0.185 108.718 108.800 0.172 0.000 2.623 235 G HA2 0.133 4.093 3.960 0.000 0.000 0.214 235 G HA3 0.133 4.093 3.960 0.000 0.000 0.214 235 G C 0.688 175.678 174.900 0.149 0.000 1.138 235 G CA -0.066 45.088 45.100 0.090 0.000 0.794 235 G HN 0.282 nan 8.290 nan 0.000 0.535 236 L N -0.255 121.113 121.223 0.241 0.000 2.416 236 L HA 0.399 4.739 4.340 0.000 0.000 0.263 236 L C -0.369 176.653 176.870 0.253 0.000 1.065 236 L CA -1.005 54.007 54.840 0.287 0.000 0.798 236 L CB 1.154 43.434 42.059 0.368 0.000 1.267 236 L HN -0.051 nan 8.230 nan 0.000 0.467 237 D N 0.034 120.626 120.400 0.320 0.000 2.382 237 D HA 0.110 4.750 4.640 0.000 0.000 0.245 237 D C -1.751 174.564 176.300 0.025 0.000 1.120 237 D CA -1.200 52.882 54.000 0.137 0.000 0.890 237 D CB 1.405 42.255 40.800 0.084 0.000 1.201 237 D HN 0.166 nan 8.370 nan 0.000 0.433 238 P HA -0.186 nan 4.420 nan 0.000 0.219 238 P C 0.991 178.217 177.300 -0.123 0.000 1.144 238 P CA 0.663 63.744 63.100 -0.033 0.000 0.806 238 P CB 0.206 31.890 31.700 -0.026 0.000 0.771 239 V N -2.536 117.193 119.914 -0.308 0.000 2.970 239 V HA -0.149 3.971 4.120 0.000 0.000 0.260 239 V C 1.497 177.253 176.094 -0.563 0.000 1.100 239 V CA 1.590 63.596 62.300 -0.490 0.000 1.122 239 V CB -1.078 30.306 31.823 -0.730 0.000 0.721 239 V HN 0.056 nan 8.190 nan 0.000 0.483 240 F N -0.117 119.870 119.950 0.063 0.000 2.592 240 F HA 0.159 4.686 4.527 0.000 0.000 0.280 240 F C 1.503 177.351 175.800 0.080 0.000 1.083 240 F CA 0.677 58.728 58.000 0.084 0.000 1.365 240 F CB -0.247 38.848 39.000 0.159 0.000 1.100 240 F HN 0.141 nan 8.300 nan 0.000 0.633 241 T N -1.565 113.110 114.554 0.201 0.000 3.585 241 T HA 0.259 4.609 4.350 0.000 0.000 0.252 241 T C -2.008 172.743 174.700 0.086 0.000 1.382 241 T CA -1.527 60.660 62.100 0.145 0.000 1.584 241 T CB 0.749 69.721 68.868 0.172 0.000 0.892 241 T HN -0.131 nan 8.240 nan 0.000 0.671 242 P HA -0.040 nan 4.420 nan 0.000 0.215 242 P C 0.862 178.183 177.300 0.036 0.000 1.153 242 P CA 0.777 63.893 63.100 0.026 0.000 0.853 242 P CB -0.154 31.548 31.700 0.003 0.000 0.788 243 A N 1.036 123.879 122.820 0.038 0.000 2.993 243 A HA 0.358 4.678 4.320 0.000 0.000 0.281 243 A C 0.338 177.948 177.584 0.043 0.000 1.847 243 A CA 0.402 52.460 52.037 0.035 0.000 1.470 243 A CB -1.482 17.536 19.000 0.031 0.000 1.028 243 A HN 0.383 nan 8.150 nan 0.000 0.604 244 T N -2.697 111.885 114.554 0.046 0.000 2.853 244 T HA 0.548 4.898 4.350 0.000 0.000 0.311 244 T C 1.049 175.779 174.700 0.049 0.000 1.307 244 T CA -0.077 62.056 62.100 0.054 0.000 1.019 244 T CB 1.291 70.206 68.868 0.078 0.000 1.264 244 T HN 0.513 nan 8.240 nan 0.000 0.497 245 G N 0.402 109.229 108.800 0.045 0.000 2.408 245 G HA2 0.162 4.122 3.960 0.000 0.000 0.217 245 G HA3 0.162 4.122 3.960 0.000 0.000 0.217 245 G C 0.511 175.436 174.900 0.042 0.000 1.150 245 G CA 0.632 45.752 45.100 0.033 0.000 0.776 245 G HN 0.839 nan 8.290 nan 0.000 0.542 246 T N 2.645 117.240 114.554 0.069 0.000 3.466 246 T HA 0.370 4.720 4.350 0.000 0.000 0.297 246 T C -2.727 172.080 174.700 0.178 0.000 1.640 246 T CA -0.929 61.234 62.100 0.106 0.000 1.631 246 T CB 2.088 70.989 68.868 0.054 0.000 0.928 246 T HN 0.096 nan 8.240 nan 0.000 0.688 247 P HA 0.410 nan 4.420 nan 0.000 0.271 247 P C -0.794 176.555 177.300 0.081 0.000 1.218 247 P CA -0.281 62.876 63.100 0.096 0.000 0.780 247 P CB 1.291 33.026 31.700 0.058 0.000 0.901 248 V N 2.712 122.658 119.914 0.053 0.000 2.733 248 V HA 0.179 4.299 4.120 0.000 0.000 0.306 248 V C 0.590 176.688 176.094 0.007 0.000 1.084 248 V CA -1.014 61.297 62.300 0.018 0.000 0.905 248 V CB 1.928 33.732 31.823 -0.032 0.000 1.010 248 V HN 0.534 nan 8.190 nan 0.000 0.424 249 V N 1.367 121.282 119.914 0.002 0.000 3.051 249 V HA 0.797 4.917 4.120 0.000 0.000 0.306 249 V C 1.155 177.251 176.094 0.005 0.000 1.083 249 V CA 0.650 62.949 62.300 -0.001 0.000 1.104 249 V CB 0.696 32.515 31.823 -0.007 0.000 1.027 249 V HN 2.140 nan 8.190 nan 0.000 0.483 250 G N 1.622 110.431 108.800 0.014 0.000 2.212 250 G HA2 0.006 3.966 3.960 0.000 0.000 0.255 250 G HA3 0.006 3.966 3.960 0.000 0.000 0.255 250 G C 0.397 175.325 174.900 0.047 0.000 1.062 250 G CA 0.211 45.328 45.100 0.028 0.000 0.815 250 G HN 1.768 nan 8.290 nan 0.000 0.497 251 G N -1.277 107.566 108.800 0.072 0.000 2.531 251 G HA2 0.682 4.642 3.960 0.000 0.000 0.281 251 G HA3 0.682 4.642 3.960 0.000 0.000 0.281 251 G C 0.505 175.493 174.900 0.147 0.000 1.382 251 G CA -1.097 44.062 45.100 0.098 0.000 1.045 251 G HN 0.637 nan 8.290 nan 0.000 0.533 252 L N 0.685 122.001 121.223 0.155 0.000 2.461 252 L HA 0.241 4.581 4.340 0.000 0.000 0.272 252 L C 1.310 178.320 176.870 0.234 0.000 1.197 252 L CA -0.368 54.565 54.840 0.155 0.000 0.836 252 L CB 1.061 43.198 42.059 0.130 0.000 1.105 252 L HN 0.646 nan 8.230 nan 0.000 0.477 253 S N 1.296 117.084 115.700 0.147 0.000 2.669 253 S HA 0.073 4.543 4.470 0.000 0.000 0.270 253 S C 0.827 175.221 174.600 -0.343 0.000 1.225 253 S CA -0.489 57.731 58.200 0.033 0.000 0.991 253 S CB 0.631 63.852 63.200 0.034 0.000 0.987 253 S HN 0.571 nan 8.310 nan 0.000 0.552 254 Y N 1.717 121.259 120.300 -1.263 0.000 2.165 254 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 254 Y C 2.512 178.200 175.900 -0.354 0.000 1.155 254 Y CA 1.991 59.577 58.100 -0.856 0.000 1.164 254 Y CB -0.298 37.562 38.460 -1.000 0.000 0.978 254 Y HN 0.710 nan 8.280 nan 0.000 0.513 255 R N 0.114 120.484 120.500 -0.216 0.000 2.073 255 R HA -0.169 4.171 4.340 0.000 0.000 0.234 255 R C 2.221 178.474 176.300 -0.078 0.000 1.134 255 R CA 1.960 57.989 56.100 -0.117 0.000 0.952 255 R CB -0.347 29.936 30.300 -0.029 0.000 0.850 255 R HN 0.477 nan 8.270 nan 0.000 0.433 256 E N -0.458 119.713 120.200 -0.048 0.000 2.150 256 E HA -0.111 4.239 4.350 0.000 0.000 0.193 256 E C 2.058 178.696 176.600 0.063 0.000 0.985 256 E CA 0.949 57.371 56.400 0.036 0.000 0.814 256 E CB -0.122 29.595 29.700 0.030 0.000 0.752 256 E HN 0.494 nan 8.360 nan 0.000 0.466 257 G N 1.396 110.194 108.800 -0.004 0.000 2.433 257 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 257 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 257 G C 1.565 176.445 174.900 -0.034 0.000 1.186 257 G CA 0.490 45.630 45.100 0.067 0.000 0.779 257 G HN 0.092 nan 8.290 nan 0.000 0.543 258 L N -1.056 120.043 121.223 -0.207 0.000 2.083 258 L HA -0.061 4.279 4.340 0.000 0.000 0.209 258 L C 2.598 179.429 176.870 -0.066 0.000 1.083 258 L CA 1.102 55.822 54.840 -0.201 0.000 0.752 258 L CB -0.440 41.437 42.059 -0.303 0.000 0.899 258 L HN 0.290 nan 8.230 nan 0.000 0.433 259 Y N 0.703 120.948 120.300 -0.092 0.000 2.207 259 Y HA -0.262 4.288 4.550 0.000 0.000 0.287 259 Y C 2.343 178.239 175.900 -0.006 0.000 1.156 259 Y CA 1.391 59.467 58.100 -0.040 0.000 1.182 259 Y CB -0.175 38.260 38.460 -0.041 0.000 0.979 259 Y HN 0.030 nan 8.280 nan 0.000 0.521 260 I N -0.390 120.178 120.570 -0.004 0.000 2.163 260 I HA -0.367 3.804 4.170 0.000 0.000 0.243 260 I C 2.441 178.531 176.117 -0.044 0.000 1.085 260 I CA 2.138 63.421 61.300 -0.028 0.000 1.347 260 I CB -0.657 37.394 38.000 0.084 0.000 1.044 260 I HN 0.366 nan 8.210 nan 0.000 0.408 261 T N -2.281 112.257 114.554 -0.026 0.000 2.951 261 T HA -0.091 4.259 4.350 0.000 0.000 0.268 261 T C 1.542 176.215 174.700 -0.046 0.000 1.073 261 T CA 0.923 62.998 62.100 -0.041 0.000 1.134 261 T CB -0.359 68.448 68.868 -0.101 0.000 0.884 261 T HN 0.415 nan 8.240 nan 0.000 0.479 262 E N 0.714 120.859 120.200 -0.091 0.000 2.216 262 E HA -0.045 4.305 4.350 0.000 0.000 0.192 262 E C 2.321 178.920 176.600 -0.002 0.000 0.988 262 E CA 0.578 56.952 56.400 -0.043 0.000 0.834 262 E CB 0.059 29.705 29.700 -0.089 0.000 0.772 262 E HN 0.484 nan 8.360 nan 0.000 0.479 263 E N 0.881 121.016 120.200 -0.108 0.000 2.033 263 E HA -0.073 4.277 4.350 0.000 0.000 0.189 263 E C 2.197 178.868 176.600 0.117 0.000 0.979 263 E CA 0.566 56.959 56.400 -0.011 0.000 0.802 263 E CB -0.110 29.584 29.700 -0.011 0.000 0.763 263 E HN 0.290 nan 8.360 nan 0.000 0.449 264 I N 0.873 121.568 120.570 0.209 0.000 2.335 264 I HA -0.305 3.865 4.170 0.000 0.000 0.251 264 I C 2.491 178.627 176.117 0.030 0.000 1.129 264 I CA 1.140 62.555 61.300 0.192 0.000 1.402 264 I CB -0.329 37.771 38.000 0.167 0.000 1.069 264 I HN 0.104 nan 8.210 nan 0.000 0.424 265 Y N 2.167 122.430 120.300 -0.060 0.000 2.145 265 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 265 Y C 2.390 178.261 175.900 -0.049 0.000 1.145 265 Y CA 1.624 59.690 58.100 -0.057 0.000 1.148 265 Y CB -0.306 38.124 38.460 -0.049 0.000 0.981 265 Y HN -0.039 nan 8.280 nan 0.000 0.507 266 K N -0.467 119.792 120.400 -0.236 0.000 2.211 266 K HA -0.155 4.165 4.320 0.000 0.000 0.204 266 K C 2.066 178.464 176.600 -0.338 0.000 1.047 266 K CA 1.722 57.822 56.287 -0.312 0.000 0.935 266 K CB -0.420 32.009 32.500 -0.118 0.000 0.728 266 K HN 0.572 nan 8.250 nan 0.000 0.452 267 T N -2.064 112.277 114.554 -0.355 0.000 3.007 267 T HA -0.039 4.311 4.350 0.000 0.000 0.270 267 T C 1.573 176.108 174.700 -0.275 0.000 1.107 267 T CA 0.936 62.803 62.100 -0.389 0.000 1.118 267 T CB -0.436 68.118 68.868 -0.523 0.000 0.889 267 T HN 0.377 nan 8.240 nan 0.000 0.506 268 G N 1.108 109.738 108.800 -0.283 0.000 2.180 268 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 268 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 268 G C 0.555 175.390 174.900 -0.108 0.000 0.989 268 G CA 0.686 45.661 45.100 -0.208 0.000 0.692 268 G HN 0.626 nan 8.290 nan 0.000 0.526 269 L N -0.754 120.407 121.223 -0.104 0.000 2.766 269 L HA 0.424 4.764 4.340 0.000 0.000 0.242 269 L C 1.134 178.014 176.870 0.018 0.000 1.136 269 L CA -0.666 54.147 54.840 -0.046 0.000 0.933 269 L CB 0.381 42.399 42.059 -0.068 0.000 1.241 269 L HN 0.238 nan 8.230 nan 0.000 0.522 270 L N -0.293 120.944 121.223 0.023 0.000 2.534 270 L HA -0.009 4.331 4.340 0.000 0.000 0.271 270 L C 1.118 178.058 176.870 0.117 0.000 1.178 270 L CA 0.873 55.744 54.840 0.052 0.000 0.907 270 L CB 1.110 43.157 42.059 -0.019 0.000 1.164 270 L HN -0.005 nan 8.230 nan 0.000 0.482 271 S N 2.614 118.417 115.700 0.172 0.000 2.641 271 S HA 0.473 4.944 4.470 0.000 0.000 0.239 271 S C 0.464 175.106 174.600 0.069 0.000 1.081 271 S CA 0.332 58.670 58.200 0.231 0.000 0.904 271 S CB 0.105 63.593 63.200 0.480 0.000 0.803 271 S HN 0.847 nan 8.310 nan 0.000 0.510 272 G N 1.049 109.894 108.800 0.075 0.000 2.682 272 G HA2 0.643 4.603 3.960 0.000 0.000 0.300 272 G HA3 0.643 4.603 3.960 0.000 0.000 0.300 272 G C -2.023 172.691 174.900 -0.310 0.000 1.391 272 G CA -0.452 44.548 45.100 -0.166 0.000 0.990 272 G HN 0.357 nan 8.290 nan 0.000 0.501 273 L N 1.323 122.405 121.223 -0.234 0.000 2.422 273 L HA 0.622 4.962 4.340 0.000 0.000 0.264 273 L C -1.514 175.289 176.870 -0.113 0.000 0.984 273 L CA -0.940 53.776 54.840 -0.207 0.000 0.819 273 L CB 2.565 44.558 42.059 -0.110 0.000 1.330 273 L HN 0.402 nan 8.230 nan 0.000 0.410 274 D N 5.040 125.398 120.400 -0.070 0.000 2.646 274 D HA 0.458 5.098 4.640 0.000 0.000 0.245 274 D C -0.716 175.595 176.300 0.018 0.000 1.099 274 D CA -0.213 53.800 54.000 0.022 0.000 0.849 274 D CB 3.054 43.913 40.800 0.099 0.000 1.448 274 D HN 0.209 nan 8.370 nan 0.000 0.489 275 I N 3.316 123.891 120.570 0.008 0.000 2.464 275 I HA 0.233 4.403 4.170 0.000 0.000 0.277 275 I C -0.114 175.991 176.117 -0.020 0.000 1.040 275 I CA -0.395 60.895 61.300 -0.016 0.000 1.153 275 I CB 0.543 38.519 38.000 -0.040 0.000 1.274 275 I HN 0.174 nan 8.210 nan 0.000 0.469 276 M N 4.017 123.574 119.600 -0.071 0.000 2.811 276 M HA 0.490 4.970 4.480 0.000 0.000 0.303 276 M C 0.860 177.118 176.300 -0.071 0.000 1.227 276 M CA -0.433 54.809 55.300 -0.097 0.000 0.874 276 M CB 0.842 33.288 32.600 -0.258 0.000 1.681 276 M HN 0.261 nan 8.290 nan 0.000 0.500 277 E N -1.133 119.049 120.200 -0.031 0.000 3.370 277 E HA -0.122 4.228 4.350 0.000 0.000 0.291 277 E C -0.729 175.888 176.600 0.028 0.000 0.916 277 E CA 0.397 56.802 56.400 0.009 0.000 0.981 277 E CB -2.303 27.403 29.700 0.010 0.000 1.498 277 E HN 0.513 nan 8.360 nan 0.000 0.452 278 V N 2.214 122.143 119.914 0.025 0.000 2.397 278 V HA 0.119 4.239 4.120 0.000 0.000 0.262 278 V C 0.714 176.827 176.094 0.031 0.000 1.047 278 V CA -0.135 62.183 62.300 0.030 0.000 1.003 278 V CB 0.753 32.589 31.823 0.022 0.000 1.037 278 V HN 0.121 nan 8.190 nan 0.000 0.480 279 N N 7.476 126.195 118.700 0.031 0.000 2.511 279 N HA 0.376 5.117 4.740 0.000 0.000 0.249 279 N C -2.072 173.453 175.510 0.024 0.000 0.971 279 N CA -2.083 50.983 53.050 0.026 0.000 0.938 279 N CB 2.556 41.058 38.487 0.024 0.000 1.131 279 N HN 0.177 nan 8.380 nan 0.000 0.505 280 P HA -0.010 nan 4.420 nan 0.000 0.229 280 P C 0.924 178.233 177.300 0.015 0.000 1.160 280 P CA 1.063 64.174 63.100 0.019 0.000 0.777 280 P CB 0.213 31.924 31.700 0.018 0.000 0.814 281 T N -3.830 110.733 114.554 0.014 0.000 3.194 281 T HA 0.124 4.474 4.350 0.000 0.000 0.251 281 T C 1.037 175.743 174.700 0.010 0.000 1.132 281 T CA 0.389 62.495 62.100 0.010 0.000 1.028 281 T CB -0.937 67.936 68.868 0.008 0.000 0.976 281 T HN 0.046 nan 8.240 nan 0.000 0.535 282 L N 0.303 121.534 121.223 0.014 0.000 2.858 282 L HA 0.441 4.781 4.340 0.000 0.000 0.251 282 L C 1.357 178.235 176.870 0.013 0.000 1.149 282 L CA -0.603 54.245 54.840 0.014 0.000 0.955 282 L CB 0.228 42.298 42.059 0.018 0.000 1.289 282 L HN 0.346 nan 8.230 nan 0.000 0.542 283 G N 0.218 109.025 108.800 0.013 0.000 2.351 283 G HA2 0.126 4.086 3.960 0.000 0.000 0.287 283 G HA3 0.126 4.086 3.960 0.000 0.000 0.287 283 G C 0.637 175.541 174.900 0.006 0.000 1.159 283 G CA -0.304 44.803 45.100 0.011 0.000 0.929 283 G HN 0.138 nan 8.290 nan 0.000 0.435 284 K N 0.444 120.846 120.400 0.004 0.000 2.362 284 K HA -0.075 4.245 4.320 0.000 0.000 0.202 284 K C 1.304 177.905 176.600 0.000 0.000 1.045 284 K CA 1.472 57.760 56.287 0.001 0.000 0.936 284 K CB -0.028 32.471 32.500 -0.002 0.000 0.747 284 K HN 0.689 nan 8.250 nan 0.000 0.467 285 T N -5.121 109.433 114.554 0.001 0.000 2.889 285 T HA 0.239 4.589 4.350 0.000 0.000 0.315 285 T C -2.700 172.001 174.700 0.003 0.000 1.291 285 T CA -1.847 60.253 62.100 0.000 0.000 1.028 285 T CB 2.053 70.920 68.868 -0.002 0.000 1.235 285 T HN -0.349 nan 8.240 nan 0.000 0.491 286 P HA -0.092 nan 4.420 nan 0.000 0.221 286 P C 1.323 178.626 177.300 0.005 0.000 1.145 286 P CA 1.281 64.384 63.100 0.004 0.000 0.795 286 P CB 0.167 31.869 31.700 0.003 0.000 0.775 287 E N 0.644 120.846 120.200 0.002 0.000 2.107 287 E HA -0.196 4.154 4.350 0.000 0.000 0.191 287 E C 1.698 178.301 176.600 0.005 0.000 0.982 287 E CA 1.458 57.858 56.400 0.001 0.000 0.809 287 E CB -0.959 28.739 29.700 -0.003 0.000 0.756 287 E HN 0.245 nan 8.360 nan 0.000 0.459 288 E N 0.304 120.507 120.200 0.004 0.000 2.077 288 E HA -0.130 4.220 4.350 0.000 0.000 0.193 288 E C 2.258 178.868 176.600 0.017 0.000 0.989 288 E CA 1.385 57.790 56.400 0.008 0.000 0.800 288 E CB -0.063 29.640 29.700 0.004 0.000 0.746 288 E HN 0.181 nan 8.360 nan 0.000 0.452 289 V N 1.388 121.312 119.914 0.015 0.000 2.307 289 V HA -0.238 3.882 4.120 0.000 0.000 0.245 289 V C 2.360 178.467 176.094 0.021 0.000 1.045 289 V CA 2.139 64.451 62.300 0.019 0.000 1.024 289 V CB -0.655 31.177 31.823 0.015 0.000 0.651 289 V HN 0.330 nan 8.190 nan 0.000 0.449 290 T N -0.425 114.140 114.554 0.017 0.000 2.652 290 T HA -0.270 4.080 4.350 0.000 0.000 0.267 290 T C 2.050 176.765 174.700 0.024 0.000 1.039 290 T CA 1.866 63.976 62.100 0.017 0.000 1.153 290 T CB -0.323 68.552 68.868 0.011 0.000 0.863 290 T HN 0.340 nan 8.240 nan 0.000 0.428 291 R N 0.345 120.860 120.500 0.025 0.000 2.103 291 R HA -0.155 4.185 4.340 0.000 0.000 0.242 291 R C 2.472 178.812 176.300 0.067 0.000 1.142 291 R CA 1.952 58.075 56.100 0.039 0.000 0.960 291 R CB -0.620 29.701 30.300 0.035 0.000 0.858 291 R HN 0.370 nan 8.270 nan 0.000 0.439 292 T N 0.419 115.009 114.554 0.060 0.000 2.643 292 T HA -0.110 4.240 4.350 0.000 0.000 0.264 292 T C 1.921 176.653 174.700 0.054 0.000 1.045 292 T CA 1.554 63.696 62.100 0.069 0.000 1.155 292 T CB -0.322 68.579 68.868 0.055 0.000 0.863 292 T HN 0.037 nan 8.240 nan 0.000 0.420 293 V N 2.877 122.813 119.914 0.037 0.000 2.278 293 V HA -0.265 3.855 4.120 0.000 0.000 0.251 293 V C 2.467 178.577 176.094 0.027 0.000 1.062 293 V CA 1.832 64.147 62.300 0.025 0.000 1.038 293 V CB -0.797 31.038 31.823 0.020 0.000 0.646 293 V HN 0.448 nan 8.190 nan 0.000 0.447 294 N N 0.249 118.972 118.700 0.038 0.000 2.069 294 N HA -0.176 4.564 4.740 0.000 0.000 0.191 294 N C 2.104 177.661 175.510 0.078 0.000 1.031 294 N CA 2.243 55.322 53.050 0.047 0.000 0.852 294 N CB -0.882 37.630 38.487 0.042 0.000 1.018 294 N HN 0.656 nan 8.380 nan 0.000 0.423 295 T N -0.636 113.993 114.554 0.126 0.000 2.951 295 T HA 0.094 4.444 4.350 0.000 0.000 0.268 295 T C 1.849 176.550 174.700 0.001 0.000 1.073 295 T CA 1.193 63.411 62.100 0.197 0.000 1.134 295 T CB -0.209 68.879 68.868 0.366 0.000 0.884 295 T HN 0.193 nan 8.240 nan 0.000 0.479 296 A N 0.544 123.350 122.820 -0.024 0.000 2.015 296 A HA 0.142 4.462 4.320 0.000 0.000 0.219 296 A C 2.543 180.063 177.584 -0.106 0.000 1.163 296 A CA 1.470 53.441 52.037 -0.110 0.000 0.646 296 A CB -0.778 18.185 19.000 -0.062 0.000 0.806 296 A HN 0.461 nan 8.150 nan 0.000 0.448 297 V N -0.357 119.530 119.914 -0.045 0.000 2.323 297 V HA -0.164 3.956 4.120 0.000 0.000 0.244 297 V C 3.051 179.117 176.094 -0.047 0.000 1.041 297 V CA 1.668 63.949 62.300 -0.031 0.000 1.025 297 V CB -1.129 30.693 31.823 -0.002 0.000 0.656 297 V HN 0.583 nan 8.190 nan 0.000 0.451 298 A N -0.038 122.761 122.820 -0.034 0.000 1.917 298 A HA -0.215 4.105 4.320 0.000 0.000 0.219 298 A C 2.213 179.710 177.584 -0.144 0.000 1.182 298 A CA 1.989 53.995 52.037 -0.051 0.000 0.633 298 A CB -0.627 18.382 19.000 0.014 0.000 0.819 298 A HN 0.510 nan 8.150 nan 0.000 0.448 299 L N -0.943 120.145 121.223 -0.226 0.000 2.046 299 L HA -0.178 4.162 4.340 0.000 0.000 0.208 299 L C 2.820 179.537 176.870 -0.254 0.000 1.077 299 L CA 1.813 56.454 54.840 -0.331 0.000 0.747 299 L CB -0.899 40.810 42.059 -0.583 0.000 0.896 299 L HN 0.371 nan 8.230 nan 0.000 0.432 300 T N 0.125 114.573 114.554 -0.177 0.000 2.701 300 T HA -0.117 4.233 4.350 0.000 0.000 0.263 300 T C 1.991 176.685 174.700 -0.010 0.000 1.040 300 T CA 1.074 63.122 62.100 -0.086 0.000 1.147 300 T CB -0.269 68.601 68.868 0.003 0.000 0.865 300 T HN 0.160 nan 8.240 nan 0.000 0.426 301 L N 1.018 122.243 121.223 0.002 0.000 2.043 301 L HA -0.173 4.167 4.340 0.000 0.000 0.212 301 L C 2.898 179.743 176.870 -0.042 0.000 1.075 301 L CA 1.347 56.205 54.840 0.030 0.000 0.752 301 L CB -0.734 41.326 42.059 0.001 0.000 0.891 301 L HN 0.309 nan 8.230 nan 0.000 0.432 302 S N -0.237 115.394 115.700 -0.115 0.000 2.351 302 S HA -0.257 4.213 4.470 0.000 0.000 0.220 302 S C 2.200 176.672 174.600 -0.213 0.000 1.035 302 S CA 1.444 59.544 58.200 -0.166 0.000 1.031 302 S CB -0.245 62.855 63.200 -0.167 0.000 0.928 302 S HN 0.441 nan 8.310 nan 0.000 0.433 303 A N 0.594 123.260 122.820 -0.257 0.000 1.940 303 A HA -0.105 4.215 4.320 0.000 0.000 0.221 303 A C 1.495 178.839 177.584 -0.400 0.000 1.190 303 A CA 1.845 53.657 52.037 -0.375 0.000 0.647 303 A CB -1.071 17.545 19.000 -0.640 0.000 0.821 303 A HN 0.638 nan 8.150 nan 0.000 0.457 304 F N -0.533 119.363 119.950 -0.091 0.000 2.757 304 F HA 0.425 4.952 4.527 0.000 0.000 0.292 304 F C 1.726 177.466 175.800 -0.099 0.000 1.204 304 F CA 0.432 58.395 58.000 -0.062 0.000 1.417 304 F CB -0.127 38.696 39.000 -0.296 0.000 1.001 304 F HN 0.406 nan 8.300 nan 0.000 0.508 305 G N -0.864 107.466 108.800 -0.783 0.000 2.307 305 G HA2 -0.249 3.711 3.960 0.000 0.000 0.210 305 G HA3 -0.249 3.711 3.960 0.000 0.000 0.210 305 G C 0.607 175.117 174.900 -0.651 0.000 1.005 305 G CA -0.186 44.063 45.100 -1.418 0.000 0.634 305 G HN 0.216 nan 8.290 nan 0.000 0.496 306 T N 2.651 117.016 114.554 -0.315 0.000 2.871 306 T HA 0.429 4.779 4.350 0.000 0.000 0.296 306 T C 0.256 174.855 174.700 -0.168 0.000 0.998 306 T CA 0.762 62.760 62.100 -0.171 0.000 1.162 306 T CB 0.403 69.217 68.868 -0.089 0.000 0.947 306 T HN 0.377 nan 8.240 nan 0.000 0.536 307 K N 3.126 123.462 120.400 -0.107 0.000 2.259 307 K HA 0.386 4.706 4.320 0.000 0.000 0.252 307 K C 1.089 177.676 176.600 -0.023 0.000 0.936 307 K CA -0.925 55.326 56.287 -0.059 0.000 0.810 307 K CB 1.699 34.179 32.500 -0.032 0.000 1.143 307 K HN 0.411 nan 8.250 nan 0.000 0.427 308 R N 1.231 121.728 120.500 -0.004 0.000 2.189 308 R HA -0.128 4.213 4.340 0.000 0.000 0.218 308 R C 1.463 177.775 176.300 0.020 0.000 1.074 308 R CA 1.315 57.424 56.100 0.014 0.000 0.991 308 R CB 0.131 30.448 30.300 0.029 0.000 0.883 308 R HN 0.710 nan 8.270 nan 0.000 0.457 309 E N 0.099 120.311 120.200 0.021 0.000 2.482 309 E HA 0.078 4.428 4.350 0.000 0.000 0.196 309 E C 0.471 177.081 176.600 0.017 0.000 1.047 309 E CA 0.455 56.869 56.400 0.023 0.000 0.869 309 E CB 0.318 30.037 29.700 0.031 0.000 0.836 309 E HN 0.196 nan 8.360 nan 0.000 0.520 310 G N 0.184 108.990 108.800 0.011 0.000 2.459 310 G HA2 -0.069 3.891 3.960 0.000 0.000 0.685 310 G HA3 -0.069 3.891 3.960 0.000 0.000 0.685 310 G C -1.656 173.251 174.900 0.012 0.000 1.303 310 G CA -0.542 44.564 45.100 0.009 0.000 0.907 310 G HN 0.144 nan 8.290 nan 0.000 0.632 311 N N 0.495 119.202 118.700 0.012 0.000 2.277 311 N HA 0.618 5.358 4.740 0.000 0.000 0.286 311 N C -1.020 174.513 175.510 0.038 0.000 1.140 311 N CA -0.582 52.464 53.050 -0.007 0.000 0.799 311 N CB 2.167 40.636 38.487 -0.029 0.000 1.596 311 N HN 0.973 nan 8.380 nan 0.000 0.473 312 H N -1.126 117.924 119.070 -0.032 0.000 3.012 312 H HA 0.392 4.948 4.556 0.000 0.000 0.367 312 H C -1.182 174.199 175.328 0.088 0.000 1.211 312 H CA -0.662 55.374 56.048 -0.020 0.000 1.139 312 H CB 1.887 31.522 29.762 -0.212 0.000 1.838 312 H HN 0.253 nan 8.280 nan 0.000 0.550 313 K N 2.300 122.875 120.400 0.291 0.000 2.326 313 K HA 0.242 4.562 4.320 0.000 0.000 0.275 313 K C -2.386 174.346 176.600 0.221 0.000 1.018 313 K CA -1.346 55.050 56.287 0.181 0.000 0.962 313 K CB 0.521 33.126 32.500 0.175 0.000 0.953 313 K HN 0.393 nan 8.250 nan 0.000 0.475 314 P HA 0.056 nan 4.420 nan 0.000 0.275 314 P C -0.900 176.455 177.300 0.092 0.000 1.228 314 P CA 0.072 63.223 63.100 0.086 0.000 0.786 314 P CB 0.675 32.386 31.700 0.018 0.000 0.927 315 E N -2.047 118.210 120.200 0.095 0.000 3.673 315 E HA -0.167 4.183 4.350 0.000 0.000 0.309 315 E C -0.552 176.067 176.600 0.032 0.000 0.819 315 E CA 0.932 57.364 56.400 0.055 0.000 1.111 315 E CB -1.907 27.808 29.700 0.024 0.000 1.561 315 E HN 0.439 nan 8.360 nan 0.000 0.450 316 T N 1.198 115.788 114.554 0.061 0.000 2.753 316 T HA 0.241 4.591 4.350 0.000 0.000 0.297 316 T C -0.541 174.118 174.700 -0.067 0.000 0.981 316 T CA -0.523 61.519 62.100 -0.098 0.000 0.956 316 T CB 1.002 69.699 68.868 -0.285 0.000 0.936 316 T HN 0.090 nan 8.240 nan 0.000 0.463 317 D N 2.286 122.634 120.400 -0.086 0.000 2.422 317 D HA 0.154 4.795 4.640 0.000 0.000 0.227 317 D C 0.311 176.578 176.300 -0.056 0.000 1.190 317 D CA -0.409 53.591 54.000 -0.001 0.000 0.905 317 D CB 0.260 41.058 40.800 -0.003 0.000 1.034 317 D HN 0.467 nan 8.370 nan 0.000 0.507 318 Y N 2.310 122.592 120.300 -0.030 0.000 2.574 318 Y HA 0.065 4.615 4.550 -0.000 0.000 0.294 318 Y C 0.832 176.716 175.900 -0.026 0.000 1.142 318 Y CA 0.363 58.446 58.100 -0.029 0.000 1.314 318 Y CB -0.156 38.276 38.460 -0.048 0.000 0.991 318 Y HN 0.337 nan 8.280 nan 0.000 0.555 319 L N 0.000 121.282 121.223 0.099 0.000 2.949 319 L HA 0.000 4.340 4.340 0.000 0.000 0.249 319 L CA 0.000 54.871 54.840 0.052 0.000 0.813 319 L CB 0.000 42.083 42.059 0.039 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502