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 1pl6_1_D DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRXHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPXVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKXGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGXVTLLV AKAXGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEXTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISXL ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIXLKCD DATA SEQUENCE PSDQNP 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 0.871 123.690 122.820 -0.002 0.000 2.296 2 A HA 0.811 5.131 4.320 0.000 0.000 0.264 2 A C 0.955 178.538 177.584 -0.002 0.000 1.097 2 A CA 0.277 52.312 52.037 -0.003 0.000 0.811 2 A CB -0.071 18.926 19.000 -0.006 0.000 1.072 2 A HN 2.612 nan 8.150 nan 0.000 0.495 3 A N -0.199 122.619 122.820 -0.002 0.000 2.466 3 A HA 0.512 4.833 4.320 0.000 0.000 0.238 3 A C 0.845 178.429 177.584 -0.000 0.000 1.074 3 A CA 0.249 52.286 52.037 -0.000 0.000 0.774 3 A CB -0.499 18.500 19.000 -0.001 0.000 1.015 3 A HN 2.187 nan 8.150 nan 0.000 0.498 4 A N 1.895 124.717 122.820 0.004 0.000 2.477 4 A HA 0.450 4.770 4.320 0.000 0.000 0.246 4 A C 0.502 178.089 177.584 0.004 0.000 1.078 4 A CA 0.043 52.084 52.037 0.006 0.000 0.770 4 A CB -0.087 18.920 19.000 0.012 0.000 1.011 4 A HN 0.786 nan 8.150 nan 0.000 0.494 5 K N 1.859 122.260 120.400 0.001 0.000 2.107 5 K HA 0.448 4.768 4.320 0.000 0.000 0.251 5 K C -1.845 174.758 176.600 0.005 0.000 1.012 5 K CA -1.034 55.248 56.287 -0.009 0.000 0.920 5 K CB 0.208 32.698 32.500 -0.017 0.000 1.033 5 K HN 0.655 nan 8.250 nan 0.000 0.478 6 P HA 0.121 nan 4.420 nan 0.000 0.274 6 P C -1.247 176.100 177.300 0.078 0.000 1.256 6 P CA -0.506 62.622 63.100 0.047 0.000 0.795 6 P CB 0.507 32.196 31.700 -0.019 0.000 1.038 7 N N -0.664 118.137 118.700 0.168 0.000 2.457 7 N HA 0.339 5.080 4.740 0.000 0.000 0.290 7 N C -0.543 175.125 175.510 0.265 0.000 1.232 7 N CA -0.805 52.341 53.050 0.159 0.000 0.852 7 N CB 0.763 39.318 38.487 0.112 0.000 1.313 7 N HN 0.191 nan 8.380 nan 0.000 0.522 8 N N 0.430 119.261 118.700 0.217 0.000 2.703 8 N HA 0.196 4.936 4.740 0.000 0.000 0.283 8 N C -1.697 173.904 175.510 0.152 0.000 1.851 8 N CA -0.533 52.663 53.050 0.245 0.000 0.826 8 N CB -0.089 38.576 38.487 0.297 0.000 1.239 8 N HN 0.659 nan 8.380 nan 0.000 0.495 9 L N 1.010 122.288 121.223 0.092 0.000 2.540 9 L HA 0.269 4.609 4.340 0.000 0.000 0.276 9 L C -0.292 176.571 176.870 -0.012 0.000 1.212 9 L CA 0.917 55.786 54.840 0.047 0.000 0.893 9 L CB 0.282 42.349 42.059 0.013 0.000 1.138 9 L HN 0.268 nan 8.230 nan 0.000 0.491 10 S N 4.613 120.287 115.700 -0.043 0.000 2.570 10 S HA 0.596 5.067 4.470 0.000 0.000 0.286 10 S C -1.169 173.342 174.600 -0.149 0.000 1.099 10 S CA -0.668 57.432 58.200 -0.167 0.000 0.913 10 S CB 1.757 64.687 63.200 -0.450 0.000 1.085 10 S HN 0.595 nan 8.310 nan 0.000 0.480 11 L N 3.409 124.525 121.223 -0.178 0.000 2.257 11 L HA 0.644 4.984 4.340 0.000 0.000 0.290 11 L C -1.232 175.534 176.870 -0.173 0.000 1.044 11 L CA -0.078 54.646 54.840 -0.194 0.000 0.810 11 L CB 0.459 42.371 42.059 -0.244 0.000 1.193 11 L HN 0.457 nan 8.230 nan 0.000 0.425 12 V N 5.495 125.347 119.914 -0.103 0.000 2.604 12 V HA 0.472 4.592 4.120 0.000 0.000 0.305 12 V C -0.493 175.633 176.094 0.053 0.000 1.043 12 V CA -0.870 61.416 62.300 -0.023 0.000 0.888 12 V CB 1.946 33.823 31.823 0.091 0.000 0.995 12 V HN 0.485 nan 8.190 nan 0.000 0.429 13 V N 4.116 124.055 119.914 0.042 0.000 2.370 13 V HA 0.419 4.539 4.120 0.000 0.000 0.279 13 V C 0.724 176.890 176.094 0.120 0.000 1.029 13 V CA 0.044 62.422 62.300 0.130 0.000 0.870 13 V CB 0.944 32.865 31.823 0.163 0.000 0.984 13 V HN 0.955 nan 8.190 nan 0.000 0.451 14 H N 4.885 124.004 119.070 0.082 0.000 2.582 14 H HA 0.401 4.957 4.556 0.000 0.000 0.269 14 H C 0.850 176.228 175.328 0.083 0.000 0.962 14 H CA 0.709 56.802 56.048 0.075 0.000 1.230 14 H CB 1.473 31.271 29.762 0.060 0.000 1.445 14 H HN 0.797 nan 8.280 nan 0.000 0.528 15 G N 0.530 109.461 108.800 0.218 0.000 2.320 15 G HA2 0.110 4.070 3.960 0.000 0.000 0.296 15 G HA3 0.110 4.070 3.960 0.000 0.000 0.296 15 G C -3.051 171.932 174.900 0.137 0.000 1.306 15 G CA -1.173 44.021 45.100 0.156 0.000 0.836 15 G HN -0.264 nan 8.290 nan 0.000 0.517 16 P HA 0.269 nan 4.420 nan 0.000 0.260 16 P C 1.030 178.293 177.300 -0.061 0.000 1.172 16 P CA 2.085 65.165 63.100 -0.033 0.000 0.760 16 P CB 0.660 32.325 31.700 -0.059 0.000 0.773 17 G N 2.400 111.092 108.800 -0.180 0.000 2.233 17 G HA2 -0.252 3.709 3.960 0.000 0.000 0.270 17 G HA3 -0.252 3.709 3.960 0.000 0.000 0.270 17 G C -0.003 174.995 174.900 0.164 0.000 1.011 17 G CA 0.222 45.245 45.100 -0.128 0.000 0.762 17 G HN 0.642 nan 8.290 nan 0.000 0.511 18 D N -0.331 120.214 120.400 0.242 0.000 2.404 18 D HA 0.492 5.132 4.640 0.000 0.000 0.267 18 D C -0.380 176.045 176.300 0.208 0.000 1.194 18 D CA -0.556 53.555 54.000 0.186 0.000 0.910 18 D CB 0.456 41.332 40.800 0.126 0.000 1.090 18 D HN 0.158 nan 8.370 nan 0.000 0.511 19 L N 3.402 124.704 121.223 0.132 0.000 2.307 19 L HA 0.611 4.951 4.340 0.000 0.000 0.284 19 L C -0.600 176.199 176.870 -0.118 0.000 1.023 19 L CA -0.202 54.584 54.840 -0.089 0.000 0.810 19 L CB 0.993 42.734 42.059 -0.530 0.000 1.231 19 L HN 0.231 nan 8.230 nan 0.000 0.423 20 R N 4.757 125.209 120.500 -0.080 0.000 2.771 20 R HA 0.617 4.957 4.340 0.000 0.000 0.274 20 R C -1.562 174.699 176.300 -0.065 0.000 0.987 20 R CA -0.956 55.100 56.100 -0.074 0.000 0.908 20 R CB 1.767 32.033 30.300 -0.056 0.000 1.213 20 R HN 0.498 nan 8.270 nan 0.000 0.468 21 L N 2.754 123.937 121.223 -0.066 0.000 2.272 21 L HA 0.414 4.754 4.340 0.000 0.000 0.289 21 L C -0.101 176.777 176.870 0.014 0.000 1.032 21 L CA -0.114 54.696 54.840 -0.050 0.000 0.810 21 L CB 0.987 43.004 42.059 -0.070 0.000 1.205 21 L HN 0.714 nan 8.230 nan 0.000 0.422 22 E N 2.010 122.252 120.200 0.069 0.000 2.413 22 E HA 0.316 4.666 4.350 0.000 0.000 0.277 22 E C -1.450 175.274 176.600 0.207 0.000 0.958 22 E CA -1.085 55.396 56.400 0.135 0.000 0.779 22 E CB 1.892 31.708 29.700 0.193 0.000 1.278 22 E HN 0.330 nan 8.360 nan 0.000 0.456 23 N N 0.574 119.386 118.700 0.186 0.000 2.499 23 N HA 0.245 4.985 4.740 0.000 0.000 0.281 23 N C -1.774 173.922 175.510 0.310 0.000 1.098 23 N CA 0.071 53.248 53.050 0.212 0.000 0.979 23 N CB 0.567 39.125 38.487 0.118 0.000 1.121 23 N HN 0.428 nan 8.380 nan 0.000 0.466 24 Y N 1.764 122.098 120.300 0.057 0.000 2.587 24 Y HA 0.469 5.019 4.550 0.000 0.000 0.337 24 Y C -1.793 174.141 175.900 0.056 0.000 1.065 24 Y CA -2.438 55.696 58.100 0.057 0.000 1.126 24 Y CB 1.849 40.352 38.460 0.071 0.000 1.279 24 Y HN 0.537 nan 8.280 nan 0.000 0.489 25 P HA 0.089 nan 4.420 nan 0.000 0.271 25 P C -0.835 176.535 177.300 0.117 0.000 1.233 25 P CA 0.061 63.208 63.100 0.079 0.000 0.789 25 P CB 0.635 32.352 31.700 0.029 0.000 0.951 26 I N 2.631 123.230 120.570 0.048 0.000 2.325 26 I HA 0.194 4.364 4.170 0.000 0.000 0.291 26 I C -1.826 174.295 176.117 0.007 0.000 1.019 26 I CA -2.016 59.295 61.300 0.019 0.000 1.302 26 I CB 0.665 38.588 38.000 -0.128 0.000 1.401 26 I HN 0.208 nan 8.210 nan 0.000 0.485 27 P HA 0.051 nan 4.420 nan 0.000 0.267 27 P C -0.681 176.600 177.300 -0.032 0.000 1.200 27 P CA -0.083 63.021 63.100 0.008 0.000 0.772 27 P CB 0.552 32.255 31.700 0.004 0.000 0.855 28 E N 3.042 123.217 120.200 -0.042 0.000 2.155 28 E HA 0.330 4.681 4.350 0.000 0.000 0.264 28 E C -2.464 174.101 176.600 -0.059 0.000 0.886 28 E CA -2.819 53.551 56.400 -0.050 0.000 0.752 28 E CB 0.543 30.216 29.700 -0.044 0.000 1.133 28 E HN 0.243 nan 8.360 nan 0.000 0.414 29 P HA 0.237 nan 4.420 nan 0.000 0.276 29 P C 0.139 177.401 177.300 -0.063 0.000 1.230 29 P CA -0.326 62.732 63.100 -0.071 0.000 0.776 29 P CB 1.333 32.996 31.700 -0.061 0.000 0.888 30 G N 3.361 112.117 108.800 -0.073 0.000 2.621 30 G HA2 0.226 4.187 3.960 0.000 0.000 0.271 30 G HA3 0.226 4.187 3.960 0.000 0.000 0.271 30 G C -1.595 173.274 174.900 -0.052 0.000 1.236 30 G CA -1.306 43.757 45.100 -0.061 0.000 0.958 30 G HN 0.262 nan 8.290 nan 0.000 0.512 31 P HA -0.131 nan 4.420 nan 0.000 0.218 31 P C 0.848 178.130 177.300 -0.031 0.000 1.152 31 P CA 1.451 64.531 63.100 -0.033 0.000 0.857 31 P CB 0.085 31.768 31.700 -0.028 0.000 0.787 32 N N -1.443 117.233 118.700 -0.039 0.000 2.273 32 N HA 0.116 4.856 4.740 0.000 0.000 0.231 32 N C -0.123 175.359 175.510 -0.046 0.000 1.134 32 N CA -0.039 52.991 53.050 -0.033 0.000 0.856 32 N CB 0.329 38.797 38.487 -0.033 0.000 1.068 32 N HN 0.251 nan 8.380 nan 0.000 0.510 33 E N -0.023 120.140 120.200 -0.061 0.000 2.281 33 E HA 0.578 4.928 4.350 0.000 0.000 0.262 33 E C -0.823 175.742 176.600 -0.058 0.000 0.933 33 E CA -1.199 55.154 56.400 -0.078 0.000 0.809 33 E CB 2.377 32.006 29.700 -0.119 0.000 1.242 33 E HN -0.072 nan 8.360 nan 0.000 0.418 34 V N -0.828 119.056 119.914 -0.049 0.000 2.914 34 V HA 0.592 4.712 4.120 0.000 0.000 0.314 34 V C -1.034 175.051 176.094 -0.015 0.000 1.084 34 V CA -1.152 61.130 62.300 -0.030 0.000 0.963 34 V CB 1.563 33.370 31.823 -0.026 0.000 1.025 34 V HN 0.498 nan 8.190 nan 0.000 0.432 35 L N 4.011 125.241 121.223 0.011 0.000 2.282 35 L HA 0.693 5.033 4.340 0.000 0.000 0.288 35 L C -0.709 176.235 176.870 0.123 0.000 1.033 35 L CA -0.107 54.765 54.840 0.053 0.000 0.807 35 L CB 0.884 42.972 42.059 0.050 0.000 1.209 35 L HN 0.738 nan 8.230 nan 0.000 0.423 36 L N 5.177 126.502 121.223 0.170 0.000 2.334 36 L HA 0.617 4.957 4.340 0.000 0.000 0.276 36 L C 0.184 177.160 176.870 0.177 0.000 1.014 36 L CA -0.745 54.202 54.840 0.179 0.000 0.815 36 L CB 1.771 43.938 42.059 0.180 0.000 1.268 36 L HN 0.683 nan 8.230 nan 0.000 0.428 40 S N 1.436 117.184 115.700 0.080 0.000 2.532 40 S HA 0.654 5.124 4.470 0.000 0.000 0.299 40 S C -0.858 173.773 174.600 0.052 0.000 1.105 40 S CA -0.503 57.754 58.200 0.094 0.000 1.018 40 S CB 2.851 66.196 63.200 0.242 0.000 1.021 40 S HN 0.225 nan 8.310 nan 0.000 0.483 41 V N 2.148 122.073 119.914 0.017 0.000 2.569 41 V HA 0.654 4.774 4.120 0.000 0.000 0.301 41 V C 0.568 176.663 176.094 0.001 0.000 1.044 41 V CA -0.739 61.556 62.300 -0.009 0.000 0.874 41 V CB 1.785 33.581 31.823 -0.045 0.000 1.002 41 V HN 0.959 nan 8.190 nan 0.000 0.424 42 G N 4.026 112.817 108.800 -0.015 0.000 2.444 42 G HA2 0.639 4.599 3.960 0.000 0.000 0.268 42 G HA3 0.639 4.599 3.960 0.000 0.000 0.268 42 G C -0.457 174.403 174.900 -0.066 0.000 1.203 42 G CA -0.533 44.562 45.100 -0.009 0.000 0.835 42 G HN 0.643 nan 8.290 nan 0.000 0.543 43 I N 0.715 121.257 120.570 -0.046 0.000 2.342 43 I HA 0.217 4.387 4.170 0.000 0.000 0.291 43 I C 0.393 176.434 176.117 -0.128 0.000 1.010 43 I CA -0.411 60.783 61.300 -0.176 0.000 1.308 43 I CB 1.246 39.059 38.000 -0.312 0.000 1.400 43 I HN 0.380 nan 8.210 nan 0.000 0.488 44 C N 4.678 123.860 119.300 -0.197 0.000 2.391 44 C HA 0.568 5.028 4.460 0.000 0.000 0.339 44 C C 1.835 176.720 174.990 -0.175 0.000 1.205 44 C CA -0.247 58.741 59.018 -0.049 0.000 1.937 44 C CB 0.842 28.617 27.740 0.059 0.000 2.341 44 C HN 1.027 nan 8.230 nan 0.000 0.516 45 G N 2.602 111.407 108.800 0.008 0.000 2.475 45 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 45 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 45 G C 1.635 176.526 174.900 -0.017 0.000 1.125 45 G CA 1.394 46.484 45.100 -0.016 0.000 0.755 45 G HN 0.771 nan 8.290 nan 0.000 0.565 46 S N 0.398 116.130 115.700 0.054 0.000 2.368 46 S HA -0.078 4.392 4.470 0.000 0.000 0.224 46 S C 2.054 176.766 174.600 0.186 0.000 1.029 46 S CA 1.203 59.435 58.200 0.053 0.000 0.988 46 S CB -0.215 63.030 63.200 0.074 0.000 0.838 46 S HN 0.427 nan 8.310 nan 0.000 0.462 47 D N 1.051 121.602 120.400 0.251 0.000 2.123 47 D HA -0.080 4.560 4.640 0.000 0.000 0.196 47 D C 2.042 178.559 176.300 0.363 0.000 0.992 47 D CA 0.973 55.190 54.000 0.361 0.000 0.833 47 D CB -0.405 40.534 40.800 0.232 0.000 0.954 47 D HN 0.221 nan 8.370 nan 0.000 0.455 48 V N 1.216 121.155 119.914 0.043 0.000 2.407 48 V HA -0.223 3.897 4.120 0.000 0.000 0.248 48 V C 2.413 178.689 176.094 0.303 0.000 1.055 48 V CA 1.451 63.834 62.300 0.137 0.000 1.049 48 V CB -0.596 30.982 31.823 -0.408 0.000 0.662 48 V HN 0.338 nan 8.190 nan 0.000 0.455 49 H N -1.090 118.042 119.070 0.103 0.000 2.389 49 H HA -0.158 4.398 4.556 0.000 0.000 0.299 49 H C 2.331 177.735 175.328 0.127 0.000 1.081 49 H CA 2.096 58.209 56.048 0.108 0.000 1.345 49 H CB -0.110 29.608 29.762 -0.074 0.000 1.393 49 H HN 0.535 nan 8.280 nan 0.000 0.520 50 Y N -1.150 119.377 120.300 0.379 0.000 2.224 50 Y HA -0.259 4.291 4.550 0.000 0.000 0.289 50 Y C 2.583 178.652 175.900 0.282 0.000 1.146 50 Y CA 1.051 59.336 58.100 0.307 0.000 1.182 50 Y CB -0.426 38.181 38.460 0.245 0.000 0.983 50 Y HN 0.321 nan 8.280 nan 0.000 0.524 51 W N 1.684 123.134 121.300 0.250 0.000 2.355 51 W HA -0.155 4.505 4.660 0.000 0.000 0.309 51 W C 1.779 178.300 176.519 0.004 0.000 1.206 51 W CA 1.873 59.293 57.345 0.126 0.000 1.284 51 W CB -0.479 29.074 29.460 0.155 0.000 1.145 51 W HN 0.086 nan 8.180 nan 0.000 0.502 52 E N -1.481 118.541 120.200 -0.297 0.000 2.046 52 E HA -0.197 4.153 4.350 0.000 0.000 0.190 52 E C 1.788 177.903 176.600 -0.810 0.000 0.982 52 E CA 1.667 57.572 56.400 -0.825 0.000 0.800 52 E CB -0.505 28.631 29.700 -0.940 0.000 0.756 52 E HN 0.390 nan 8.360 nan 0.000 0.449 53 Y N -1.182 118.983 120.300 -0.226 0.000 2.442 53 Y HA 0.282 4.832 4.550 0.000 0.000 0.250 53 Y C 1.551 177.471 175.900 0.033 0.000 1.113 53 Y CA 0.230 58.253 58.100 -0.128 0.000 1.273 53 Y CB 1.207 39.550 38.460 -0.195 0.000 1.138 53 Y HN 0.122 nan 8.280 nan 0.000 0.522 54 G N 1.447 110.387 108.800 0.232 0.000 2.168 54 G HA2 -0.303 3.657 3.960 0.000 0.000 0.263 54 G HA3 -0.303 3.657 3.960 0.000 0.000 0.263 54 G C 0.245 175.373 174.900 0.379 0.000 0.977 54 G CA 0.555 45.823 45.100 0.280 0.000 0.659 54 G HN 0.523 nan 8.290 nan 0.000 0.533 55 R N -1.685 119.071 120.500 0.426 0.000 2.774 55 R HA 0.710 5.050 4.340 0.000 0.000 0.279 55 R C -1.729 174.688 176.300 0.195 0.000 1.022 55 R CA -1.184 55.162 56.100 0.411 0.000 0.855 55 R CB 0.681 31.147 30.300 0.277 0.000 1.279 55 R HN 0.402 nan 8.270 nan 0.000 0.485 56 I N 1.650 122.298 120.570 0.129 0.000 2.529 56 I HA 0.422 4.592 4.170 0.000 0.000 0.284 56 I C 0.651 176.822 176.117 0.089 0.000 1.088 56 I CA 0.085 61.313 61.300 -0.120 0.000 1.062 56 I CB 1.576 39.332 38.000 -0.406 0.000 1.218 56 I HN 1.139 nan 8.210 nan 0.000 0.442 57 G N 6.117 114.937 108.800 0.034 0.000 2.583 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.292 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.292 57 G C 0.519 175.487 174.900 0.112 0.000 1.203 57 G CA 0.402 45.550 45.100 0.080 0.000 0.987 57 G HN 0.629 nan 8.290 nan 0.000 0.554 58 N N 0.693 119.452 118.700 0.099 0.000 2.322 58 N HA 0.185 4.925 4.740 0.000 0.000 0.194 58 N C -0.053 175.389 175.510 -0.112 0.000 1.126 58 N CA 0.312 53.340 53.050 -0.036 0.000 0.845 58 N CB 0.007 38.406 38.487 -0.147 0.000 0.976 58 N HN 0.281 nan 8.380 nan 0.000 0.475 59 F N 1.818 121.817 119.950 0.082 0.000 2.334 59 F HA 0.354 4.882 4.527 0.000 0.000 0.365 59 F C 0.776 176.700 175.800 0.207 0.000 1.124 59 F CA -0.934 57.143 58.000 0.128 0.000 1.166 59 F CB 0.219 39.321 39.000 0.169 0.000 1.355 59 F HN -0.090 nan 8.300 nan 0.000 0.532 60 I N 0.713 121.417 120.570 0.223 0.000 2.562 60 I HA 0.635 4.805 4.170 0.000 0.000 0.301 60 I C -0.885 175.322 176.117 0.150 0.000 1.003 60 I CA -1.047 60.383 61.300 0.217 0.000 1.127 60 I CB 1.794 39.876 38.000 0.137 0.000 1.304 60 I HN 0.019 nan 8.210 nan 0.000 0.446 61 V N 6.767 126.776 119.914 0.159 0.000 2.397 61 V HA 0.143 4.263 4.120 0.000 0.000 0.262 61 V C 0.930 177.065 176.094 0.069 0.000 1.047 61 V CA 0.140 62.487 62.300 0.079 0.000 1.003 61 V CB -0.053 31.827 31.823 0.095 0.000 1.037 61 V HN 0.824 nan 8.190 nan 0.000 0.480 62 K N 3.629 124.054 120.400 0.043 0.000 2.352 62 K HA 0.147 4.467 4.320 0.000 0.000 0.194 62 K C 0.479 177.093 176.600 0.024 0.000 1.038 62 K CA 0.311 56.620 56.287 0.036 0.000 1.023 62 K CB 0.360 32.876 32.500 0.026 0.000 0.840 62 K HN 0.747 nan 8.250 nan 0.000 0.519 63 K N 0.209 120.614 120.400 0.010 0.000 2.512 63 K HA 0.425 4.745 4.320 0.000 0.000 0.263 63 K C -3.116 173.454 176.600 -0.049 0.000 0.966 63 K CA -2.052 54.228 56.287 -0.011 0.000 0.851 63 K CB 1.415 33.913 32.500 -0.002 0.000 1.395 63 K HN -0.352 nan 8.250 nan 0.000 0.440 67 L N 2.740 123.929 121.223 -0.057 0.000 2.472 67 L HA 0.948 5.288 4.340 0.000 0.000 0.256 67 L C 0.900 177.785 176.870 0.025 0.000 1.111 67 L CA 0.190 55.048 54.840 0.031 0.000 0.800 67 L CB 1.264 43.385 42.059 0.104 0.000 1.286 67 L HN 1.118 nan 8.230 nan 0.000 0.479 68 G N 0.280 109.144 108.800 0.108 0.000 3.190 68 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 68 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 68 G C -0.399 174.527 174.900 0.043 0.000 1.033 68 G CA -0.041 45.074 45.100 0.025 0.000 0.797 68 G HN 1.103 nan 8.290 nan 0.000 0.567 69 H N -0.244 118.808 119.070 -0.030 0.000 3.770 69 H HA 0.192 4.749 4.556 0.000 0.000 0.264 69 H C -0.023 175.313 175.328 0.014 0.000 1.164 69 H CA 0.383 56.397 56.048 -0.057 0.000 1.158 69 H CB 0.674 30.449 29.762 0.023 0.000 1.653 69 H HN 0.546 nan 8.280 nan 0.000 0.795 70 E N 1.924 121.990 120.200 -0.224 0.000 2.103 70 E HA 0.666 5.016 4.350 0.000 0.000 0.254 70 E C -0.708 175.887 176.600 -0.009 0.000 0.940 70 E CA -0.442 55.925 56.400 -0.056 0.000 0.771 70 E CB 1.567 31.201 29.700 -0.111 0.000 1.153 70 E HN 0.471 nan 8.360 nan 0.000 0.428 71 A N 1.949 124.798 122.820 0.047 0.000 2.583 71 A HA 0.814 5.134 4.320 0.000 0.000 0.289 71 A C -0.783 176.875 177.584 0.123 0.000 1.151 71 A CA -0.705 51.361 52.037 0.048 0.000 0.695 71 A CB 1.833 20.808 19.000 -0.042 0.000 1.290 71 A HN 0.445 nan 8.150 nan 0.000 0.419 72 S N -1.180 114.606 115.700 0.143 0.000 2.618 72 S HA 0.966 5.436 4.470 0.000 0.000 0.277 72 S C -0.152 174.579 174.600 0.219 0.000 1.138 72 S CA -0.056 58.281 58.200 0.228 0.000 0.844 72 S CB 1.485 64.877 63.200 0.320 0.000 1.127 72 S HN 2.507 nan 8.310 nan 0.000 0.474 73 G N -0.085 108.887 108.800 0.287 0.000 2.490 73 G HA2 0.604 4.564 3.960 0.000 0.000 0.308 73 G HA3 0.604 4.564 3.960 0.000 0.000 0.308 73 G C -1.645 173.449 174.900 0.325 0.000 1.286 73 G CA -0.560 44.667 45.100 0.211 0.000 0.825 73 G HN 0.883 nan 8.290 nan 0.000 0.479 74 T N 0.459 115.137 114.554 0.206 0.000 2.824 74 T HA 0.519 4.869 4.350 0.000 0.000 0.282 74 T C -0.010 174.775 174.700 0.143 0.000 0.993 74 T CA -0.323 61.902 62.100 0.209 0.000 0.967 74 T CB 1.819 70.806 68.868 0.198 0.000 0.960 74 T HN 0.512 nan 8.240 nan 0.000 0.441 75 V N 3.547 123.529 119.914 0.114 0.000 2.485 75 V HA 0.066 4.187 4.120 0.000 0.000 0.287 75 V C 1.403 177.552 176.094 0.093 0.000 1.022 75 V CA 0.391 62.741 62.300 0.082 0.000 1.067 75 V CB 0.685 32.528 31.823 0.032 0.000 0.967 75 V HN 0.942 nan 8.190 nan 0.000 0.479 76 E N 4.535 124.803 120.200 0.113 0.000 2.132 76 E HA 0.150 4.501 4.350 0.000 0.000 0.193 76 E C 0.733 177.372 176.600 0.065 0.000 0.951 76 E CA 0.786 57.261 56.400 0.126 0.000 0.843 76 E CB 0.371 30.207 29.700 0.226 0.000 0.807 76 E HN 0.653 nan 8.360 nan 0.000 0.467 77 K N -0.190 120.237 120.400 0.044 0.000 2.527 77 K HA 0.429 4.749 4.320 0.000 0.000 0.260 77 K C -1.569 175.027 176.600 -0.006 0.000 0.937 77 K CA -0.788 55.505 56.287 0.009 0.000 0.826 77 K CB 2.067 34.562 32.500 -0.008 0.000 1.359 77 K HN -0.006 nan 8.250 nan 0.000 0.434 78 V N -0.191 119.711 119.914 -0.020 0.000 2.715 78 V HA 0.809 4.929 4.120 0.000 0.000 0.310 78 V C 0.285 176.360 176.094 -0.032 0.000 1.054 78 V CA -0.533 61.747 62.300 -0.033 0.000 0.928 78 V CB 1.422 33.218 31.823 -0.046 0.000 1.007 78 V HN 0.821 nan 8.190 nan 0.000 0.437 79 G N 1.958 110.736 108.800 -0.036 0.000 2.636 79 G HA2 0.353 4.313 3.960 0.000 0.000 0.246 79 G HA3 0.353 4.313 3.960 0.000 0.000 0.246 79 G C 1.034 175.919 174.900 -0.025 0.000 1.216 79 G CA 0.152 45.233 45.100 -0.033 0.000 0.854 79 G HN 1.609 nan 8.290 nan 0.000 0.572 80 S N -0.284 115.403 115.700 -0.023 0.000 2.440 80 S HA -0.129 4.341 4.470 0.000 0.000 0.238 80 S C 1.954 176.547 174.600 -0.012 0.000 1.010 80 S CA 1.519 59.709 58.200 -0.017 0.000 0.972 80 S CB -0.056 63.134 63.200 -0.017 0.000 0.774 80 S HN 0.347 nan 8.310 nan 0.000 0.501 81 S N 0.480 116.173 115.700 -0.012 0.000 2.556 81 S HA 0.296 4.766 4.470 0.000 0.000 0.216 81 S C 0.339 174.945 174.600 0.010 0.000 0.970 81 S CA -0.293 57.904 58.200 -0.004 0.000 0.912 81 S CB 0.161 63.356 63.200 -0.008 0.000 0.790 81 S HN 0.351 nan 8.310 nan 0.000 0.504 82 V N 2.941 122.859 119.914 0.007 0.000 2.508 82 V HA 0.191 4.311 4.120 0.000 0.000 0.281 82 V C 0.695 176.804 176.094 0.024 0.000 1.041 82 V CA 0.429 62.744 62.300 0.025 0.000 1.016 82 V CB 1.041 32.846 31.823 -0.029 0.000 0.984 82 V HN 0.330 nan 8.190 nan 0.000 0.478 83 K N 2.244 122.696 120.400 0.087 0.000 2.464 83 K HA 0.122 4.442 4.320 0.000 0.000 0.206 83 K C 1.423 178.072 176.600 0.082 0.000 1.186 83 K CA -0.088 56.236 56.287 0.061 0.000 0.990 83 K CB 0.309 32.840 32.500 0.052 0.000 1.003 83 K HN 0.893 nan 8.250 nan 0.000 0.562 84 H N 0.505 119.552 119.070 -0.039 0.000 2.539 84 H HA 0.251 4.807 4.556 0.000 0.000 0.267 84 H C 0.167 175.476 175.328 -0.031 0.000 0.982 84 H CA 0.041 56.067 56.048 -0.038 0.000 1.146 84 H CB 0.068 29.796 29.762 -0.057 0.000 1.382 84 H HN -0.002 nan 8.280 nan 0.000 0.577 85 L N 1.467 122.471 121.223 -0.366 0.000 2.371 85 L HA 0.456 4.797 4.340 0.000 0.000 0.262 85 L C -0.582 176.203 176.870 -0.142 0.000 1.006 85 L CA -1.090 53.577 54.840 -0.289 0.000 0.818 85 L CB 2.672 44.477 42.059 -0.422 0.000 1.354 85 L HN 0.125 nan 8.230 nan 0.000 0.415 86 K N 0.687 121.039 120.400 -0.081 0.000 2.509 86 K HA 0.697 5.017 4.320 0.000 0.000 0.266 86 K C -3.022 173.568 176.600 -0.017 0.000 0.987 86 K CA -2.111 54.152 56.287 -0.041 0.000 0.868 86 K CB 1.861 34.346 32.500 -0.024 0.000 1.421 86 K HN 0.054 nan 8.250 nan 0.000 0.444 87 P HA -0.007 nan 4.420 nan 0.000 0.265 87 P C 0.521 177.838 177.300 0.029 0.000 1.187 87 P CA 1.589 64.701 63.100 0.020 0.000 0.766 87 P CB 0.547 32.259 31.700 0.020 0.000 0.820 88 G N 1.737 110.567 108.800 0.050 0.000 2.234 88 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 88 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 88 G C -0.066 174.867 174.900 0.056 0.000 0.997 88 G CA -0.315 44.819 45.100 0.057 0.000 0.623 88 G HN 0.512 nan 8.290 nan 0.000 0.514 89 D N 1.384 121.806 120.400 0.037 0.000 2.425 89 D HA 0.409 5.050 4.640 0.000 0.000 0.247 89 D C 0.992 177.326 176.300 0.056 0.000 1.147 89 D CA 0.158 54.173 54.000 0.025 0.000 0.879 89 D CB 0.492 41.291 40.800 -0.002 0.000 1.179 89 D HN 0.426 nan 8.370 nan 0.000 0.456 90 R N 1.036 121.548 120.500 0.021 0.000 2.265 90 R HA 0.449 4.790 4.340 0.000 0.000 0.314 90 R C -0.160 176.156 176.300 0.026 0.000 1.053 90 R CA -0.691 55.417 56.100 0.014 0.000 0.931 90 R CB 0.981 31.107 30.300 -0.289 0.000 1.024 90 R HN 0.252 nan 8.270 nan 0.000 0.457 91 V N -0.870 119.118 119.914 0.123 0.000 2.962 91 V HA 0.891 5.011 4.120 0.000 0.000 0.313 91 V C -0.443 175.774 176.094 0.205 0.000 1.099 91 V CA -1.240 61.147 62.300 0.144 0.000 0.971 91 V CB 2.003 33.904 31.823 0.130 0.000 1.028 91 V HN 0.800 nan 8.190 nan 0.000 0.430 92 A N 3.808 126.790 122.820 0.270 0.000 2.306 92 A HA 0.887 5.207 4.320 0.000 0.000 0.314 92 A C -0.429 177.385 177.584 0.383 0.000 1.164 92 A CA -0.703 51.546 52.037 0.353 0.000 0.822 92 A CB 0.509 19.765 19.000 0.427 0.000 1.130 92 A HN 0.919 nan 8.150 nan 0.000 0.496 93 I N 1.555 122.298 120.570 0.288 0.000 2.339 93 I HA 0.241 4.411 4.170 0.000 0.000 0.290 93 I C 0.322 176.384 176.117 -0.091 0.000 0.994 93 I CA -0.151 61.193 61.300 0.073 0.000 1.191 93 I CB 1.634 39.595 38.000 -0.066 0.000 1.343 93 I HN 0.798 nan 8.210 nan 0.000 0.458 94 E N 9.197 129.151 120.200 -0.410 0.000 2.089 94 E HA 0.228 4.579 4.350 0.000 0.000 0.284 94 E C -1.669 174.788 176.600 -0.237 0.000 1.023 94 E CA -1.825 54.021 56.400 -0.922 0.000 0.819 94 E CB 1.106 30.186 29.700 -1.034 0.000 1.076 94 E HN 0.348 nan 8.360 nan 0.000 0.396 95 P HA -0.077 nan 4.420 nan 0.000 0.220 95 P C 0.414 177.449 177.300 -0.441 0.000 1.148 95 P CA 0.571 63.439 63.100 -0.386 0.000 0.803 95 P CB 0.198 31.475 31.700 -0.705 0.000 0.782 96 G N 0.199 108.850 108.800 -0.247 0.000 2.356 96 G HA2 0.504 4.465 3.960 0.000 0.000 0.312 96 G HA3 0.504 4.465 3.960 0.000 0.000 0.312 96 G C -0.728 174.008 174.900 -0.273 0.000 1.096 96 G CA -0.183 44.941 45.100 0.039 0.000 0.950 96 G HN 0.297 nan 8.290 nan 0.000 0.428 97 A N 5.136 127.797 122.820 -0.264 0.000 2.311 97 A HA 0.804 5.125 4.320 0.000 0.000 0.306 97 A C -2.632 174.779 177.584 -0.288 0.000 1.189 97 A CA -1.563 50.023 52.037 -0.752 0.000 0.791 97 A CB 1.696 20.282 19.000 -0.689 0.000 1.172 97 A HN 0.472 nan 8.150 nan 0.000 0.481 98 P HA 0.161 nan 4.420 nan 0.000 0.266 98 P C 0.510 177.808 177.300 -0.003 0.000 1.195 98 P CA 0.039 63.130 63.100 -0.014 0.000 0.768 98 P CB 0.638 32.373 31.700 0.058 0.000 0.838 99 R N 1.373 121.902 120.500 0.049 0.000 2.223 99 R HA 0.049 4.389 4.340 0.000 0.000 0.198 99 R C 0.614 176.938 176.300 0.040 0.000 0.984 99 R CA 0.709 56.829 56.100 0.034 0.000 1.018 99 R CB 0.328 30.665 30.300 0.061 0.000 0.945 99 R HN 0.653 nan 8.270 nan 0.000 0.479 100 E N -0.580 119.659 120.200 0.066 0.000 2.356 100 E HA 0.151 4.501 4.350 0.000 0.000 0.275 100 E C -1.295 175.359 176.600 0.090 0.000 0.904 100 E CA -0.908 55.532 56.400 0.067 0.000 0.757 100 E CB 0.905 30.645 29.700 0.067 0.000 1.232 100 E HN -0.258 nan 8.360 nan 0.000 0.442 101 N N 2.443 121.188 118.700 0.075 0.000 3.050 101 N HA 0.042 4.782 4.740 0.000 0.000 0.289 101 N C -1.143 174.419 175.510 0.086 0.000 1.209 101 N CA -0.133 52.968 53.050 0.086 0.000 1.154 101 N CB -0.191 38.333 38.487 0.062 0.000 1.444 101 N HN 0.546 nan 8.380 nan 0.000 0.529 102 D N -0.465 120.005 120.400 0.118 0.000 2.447 102 D HA 0.093 4.733 4.640 0.000 0.000 0.265 102 D C 0.947 177.283 176.300 0.060 0.000 1.250 102 D CA -0.221 53.839 54.000 0.100 0.000 1.046 102 D CB 0.561 41.461 40.800 0.165 0.000 1.095 102 D HN -0.001 nan 8.370 nan 0.000 0.555 103 E N -0.712 119.455 120.200 -0.054 0.000 2.153 103 E HA -0.099 4.251 4.350 0.000 0.000 0.194 103 E C 1.924 178.418 176.600 -0.175 0.000 0.988 103 E CA 0.734 57.034 56.400 -0.166 0.000 0.811 103 E CB -0.459 29.059 29.700 -0.303 0.000 0.746 103 E HN 0.524 nan 8.360 nan 0.000 0.466 104 F N 0.283 120.283 119.950 0.082 0.000 2.146 104 F HA -0.197 4.330 4.527 0.000 0.000 0.298 104 F C 2.633 178.521 175.800 0.147 0.000 1.096 104 F CA 0.803 58.863 58.000 0.100 0.000 1.275 104 F CB -0.521 38.538 39.000 0.098 0.000 1.008 104 F HN 0.053 nan 8.300 nan 0.000 0.480 105 C N -0.078 119.421 119.300 0.332 0.000 2.453 105 C HA -0.079 4.381 4.460 0.000 0.000 0.277 105 C C 1.717 176.841 174.990 0.222 0.000 1.262 105 C CA 0.146 59.352 59.018 0.314 0.000 1.718 105 C CB -0.890 27.003 27.740 0.255 0.000 2.031 105 C HN 0.235 nan 8.230 nan 0.000 0.480 109 R N 1.270 121.891 120.500 0.202 0.000 3.026 109 R HA 0.245 4.585 4.340 0.000 0.000 0.317 109 R C 1.224 177.621 176.300 0.162 0.000 1.278 109 R CA -0.691 55.488 56.100 0.131 0.000 1.407 109 R CB -0.242 30.180 30.300 0.204 0.000 1.368 109 R HN 0.474 nan 8.270 nan 0.000 0.612 110 Y N 0.239 120.685 120.300 0.242 0.000 2.384 110 Y HA -0.224 4.326 4.550 0.000 0.000 0.289 110 Y C 1.802 177.806 175.900 0.174 0.000 1.152 110 Y CA 1.122 59.360 58.100 0.230 0.000 1.258 110 Y CB -0.569 38.041 38.460 0.251 0.000 0.979 110 Y HN 0.181 nan 8.280 nan 0.000 0.549 111 N N 1.723 120.365 118.700 -0.097 0.000 2.364 111 N HA -0.179 4.561 4.740 0.000 0.000 0.183 111 N C 1.161 176.745 175.510 0.123 0.000 1.022 111 N CA 1.603 54.664 53.050 0.019 0.000 0.883 111 N CB -0.761 37.627 38.487 -0.165 0.000 0.965 111 N HN 0.566 nan 8.380 nan 0.000 0.438 112 L N 0.272 121.487 121.223 -0.015 0.000 2.592 112 L HA 0.150 4.490 4.340 0.000 0.000 0.227 112 L C 0.933 177.476 176.870 -0.544 0.000 1.127 112 L CA -0.286 54.359 54.840 -0.325 0.000 0.884 112 L CB -0.104 41.654 42.059 -0.503 0.000 1.065 112 L HN 0.015 nan 8.230 nan 0.000 0.457 113 S N 1.086 116.718 115.700 -0.114 0.000 2.509 113 S HA 0.081 4.552 4.470 0.000 0.000 0.287 113 S C -1.232 173.356 174.600 -0.021 0.000 1.248 113 S CA -1.151 57.071 58.200 0.037 0.000 1.089 113 S CB 0.789 64.118 63.200 0.214 0.000 0.900 113 S HN 0.005 nan 8.310 nan 0.000 0.496 114 P HA -0.101 nan 4.420 nan 0.000 0.216 114 P C 1.001 178.330 177.300 0.048 0.000 1.150 114 P CA 1.138 64.223 63.100 -0.024 0.000 0.843 114 P CB -0.005 31.702 31.700 0.013 0.000 0.787 115 S N -1.927 113.823 115.700 0.085 0.000 2.614 115 S HA 0.136 4.607 4.470 0.000 0.000 0.230 115 S C 0.577 175.251 174.600 0.124 0.000 0.952 115 S CA -0.642 57.617 58.200 0.098 0.000 0.949 115 S CB -1.249 62.007 63.200 0.092 0.000 0.786 115 S HN 0.051 nan 8.310 nan 0.000 0.478 116 I N 2.155 122.805 120.570 0.135 0.000 2.813 116 I HA 0.226 4.396 4.170 0.000 0.000 0.287 116 I C -0.017 176.221 176.117 0.202 0.000 1.196 116 I CA -0.594 60.804 61.300 0.164 0.000 1.421 116 I CB 0.470 38.582 38.000 0.187 0.000 1.365 116 I HN 0.389 nan 8.210 nan 0.000 0.591 117 F N 8.135 128.116 119.950 0.053 0.000 2.394 117 F HA 0.457 4.984 4.527 0.000 0.000 0.340 117 F C -1.327 174.550 175.800 0.130 0.000 1.105 117 F CA -0.426 57.615 58.000 0.067 0.000 1.124 117 F CB 0.864 39.856 39.000 -0.013 0.000 1.145 117 F HN 0.336 nan 8.300 nan 0.000 0.505 118 F N 6.308 125.810 119.950 -0.745 0.000 2.617 118 F HA 0.369 4.896 4.527 0.000 0.000 0.325 118 F C -0.658 174.757 175.800 -0.643 0.000 1.179 118 F CA -1.051 56.653 58.000 -0.492 0.000 0.965 118 F CB 0.565 39.401 39.000 -0.274 0.000 1.232 118 F HN 0.578 nan 8.300 nan 0.000 0.461 119 C N 5.213 124.093 119.300 -0.700 0.000 2.334 119 C HA 0.345 4.806 4.460 0.000 0.000 0.395 119 C C 1.334 176.257 174.990 -0.112 0.000 1.507 119 C CA 1.002 59.826 59.018 -0.324 0.000 1.494 119 C CB -1.068 26.546 27.740 -0.210 0.000 2.509 119 C HN 1.333 nan 8.230 nan 0.000 0.599 120 A N 3.202 125.963 122.820 -0.098 0.000 2.847 120 A HA -0.179 4.141 4.320 0.000 0.000 0.263 120 A C 0.414 177.899 177.584 -0.164 0.000 1.391 120 A CA 1.418 53.412 52.037 -0.072 0.000 0.866 120 A CB -2.136 16.914 19.000 0.082 0.000 1.057 120 A HN 0.905 nan 8.150 nan 0.000 0.673 121 T N 2.757 117.225 114.554 -0.143 0.000 2.788 121 T HA 0.547 4.897 4.350 0.000 0.000 0.296 121 T C -2.442 172.183 174.700 -0.125 0.000 1.009 121 T CA -0.871 61.124 62.100 -0.176 0.000 0.949 121 T CB 1.850 70.618 68.868 -0.167 0.000 0.946 121 T HN 0.343 nan 8.240 nan 0.000 0.453 122 P HA 0.052 nan 4.420 nan 0.000 0.263 122 P C -2.184 175.172 177.300 0.093 0.000 1.175 122 P CA -0.801 62.279 63.100 -0.034 0.000 0.761 122 P CB 0.277 31.964 31.700 -0.021 0.000 0.794 123 P HA 0.150 nan 4.420 nan 0.000 0.254 123 P C -0.630 176.680 177.300 0.017 0.000 1.494 123 P CA 0.083 63.196 63.100 0.022 0.000 0.961 123 P CB 0.379 32.104 31.700 0.041 0.000 1.493 124 D N 1.128 121.500 120.400 -0.046 0.000 2.295 124 D HA 0.142 4.782 4.640 0.000 0.000 0.248 124 D C 0.136 176.403 176.300 -0.055 0.000 1.154 124 D CA 0.125 54.069 54.000 -0.093 0.000 0.857 124 D CB 0.957 41.426 40.800 -0.551 0.000 1.117 124 D HN 0.016 nan 8.370 nan 0.000 0.468 125 D N 1.049 121.518 120.400 0.114 0.000 2.414 125 D HA 0.235 4.875 4.640 0.000 0.000 0.242 125 D C 0.974 177.352 176.300 0.130 0.000 1.129 125 D CA 0.080 54.148 54.000 0.113 0.000 0.885 125 D CB 1.209 42.116 40.800 0.178 0.000 1.198 125 D HN 0.346 nan 8.370 nan 0.000 0.437 126 G N 0.654 109.459 108.800 0.009 0.000 2.508 126 G HA2 0.118 4.078 3.960 0.000 0.000 0.278 126 G HA3 0.118 4.078 3.960 0.000 0.000 0.278 126 G C 0.505 175.274 174.900 -0.218 0.000 1.389 126 G CA -0.599 44.458 45.100 -0.072 0.000 1.050 126 G HN 0.676 nan 8.290 nan 0.000 0.522 127 N N -1.048 117.421 118.700 -0.386 0.000 2.282 127 N HA 0.114 4.854 4.740 0.000 0.000 0.240 127 N C -0.133 175.221 175.510 -0.259 0.000 1.182 127 N CA -0.301 52.427 53.050 -0.538 0.000 0.874 127 N CB 0.535 38.406 38.487 -1.027 0.000 1.126 127 N HN 0.154 nan 8.380 nan 0.000 0.516 128 L N 2.515 123.636 121.223 -0.170 0.000 2.395 128 L HA 0.279 4.620 4.340 0.000 0.000 0.268 128 L C -0.206 176.584 176.870 -0.134 0.000 1.223 128 L CA -0.364 54.402 54.840 -0.124 0.000 1.093 128 L CB -0.436 41.573 42.059 -0.083 0.000 1.349 128 L HN 0.535 nan 8.230 nan 0.000 0.427 129 C N -0.080 119.145 119.300 -0.124 0.000 3.260 129 C HA 0.448 4.908 4.460 0.000 0.000 0.366 129 C C 1.255 176.170 174.990 -0.125 0.000 1.537 129 C CA -1.010 57.945 59.018 -0.105 0.000 1.160 129 C CB 1.757 29.450 27.740 -0.078 0.000 1.760 129 C HN 0.525 nan 8.230 nan 0.000 0.432 130 R N 0.089 120.515 120.500 -0.123 0.000 2.066 130 R HA 0.311 4.651 4.340 0.000 0.000 0.224 130 R C -0.423 175.500 176.300 -0.629 0.000 1.122 130 R CA 1.226 57.113 56.100 -0.356 0.000 0.974 130 R CB -0.465 29.670 30.300 -0.274 0.000 0.871 130 R HN 0.724 nan 8.270 nan 0.000 0.435 131 F N -0.387 119.600 119.950 0.062 0.000 2.529 131 F HA 0.359 4.886 4.527 0.000 0.000 0.320 131 F C -0.619 175.275 175.800 0.156 0.000 1.118 131 F CA -1.280 56.774 58.000 0.090 0.000 0.915 131 F CB 1.722 40.757 39.000 0.059 0.000 1.161 131 F HN -0.144 nan 8.300 nan 0.000 0.445 132 Y N 3.724 124.124 120.300 0.166 0.000 2.470 132 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 132 Y C -1.250 174.718 175.900 0.113 0.000 1.021 132 Y CA -1.425 56.741 58.100 0.111 0.000 1.025 132 Y CB 1.601 40.092 38.460 0.052 0.000 1.266 132 Y HN 0.641 nan 8.280 nan 0.000 0.448 133 K N 3.675 123.720 120.400 -0.592 0.000 2.118 133 K HA 0.690 5.010 4.320 0.000 0.000 0.254 133 K C -1.798 174.408 176.600 -0.658 0.000 0.961 133 K CA -0.724 55.302 56.287 -0.435 0.000 0.876 133 K CB 2.249 34.603 32.500 -0.244 0.000 1.077 133 K HN 0.846 nan 8.250 nan 0.000 0.440 134 H N -0.175 118.646 119.070 -0.416 0.000 3.064 134 H HA 0.195 4.751 4.556 0.000 0.000 0.352 134 H C -1.405 173.827 175.328 -0.160 0.000 1.260 134 H CA -0.719 55.147 56.048 -0.304 0.000 1.160 134 H CB 1.664 31.396 29.762 -0.051 0.000 1.879 134 H HN 0.811 nan 8.280 nan 0.000 0.544 135 N N 1.867 120.287 118.700 -0.466 0.000 2.411 135 N HA -0.028 4.712 4.740 0.000 0.000 0.261 135 N C 0.805 176.304 175.510 -0.018 0.000 1.248 135 N CA 0.800 53.721 53.050 -0.214 0.000 0.885 135 N CB 1.081 39.452 38.487 -0.194 0.000 1.062 135 N HN 0.727 nan 8.380 nan 0.000 0.471 136 A N 4.251 127.071 122.820 -0.001 0.000 2.019 136 A HA -0.100 4.221 4.320 0.000 0.000 0.219 136 A C 2.054 179.677 177.584 0.065 0.000 1.164 136 A CA 1.748 53.811 52.037 0.043 0.000 0.644 136 A CB -0.541 18.505 19.000 0.076 0.000 0.805 136 A HN 0.817 nan 8.150 nan 0.000 0.449 137 A N -1.856 120.926 122.820 -0.063 0.000 2.119 137 A HA 0.198 4.519 4.320 0.000 0.000 0.217 137 A C 1.166 178.286 177.584 -0.774 0.000 1.153 137 A CA 0.712 52.514 52.037 -0.392 0.000 0.692 137 A CB -0.513 18.220 19.000 -0.445 0.000 0.799 137 A HN 0.457 nan 8.150 nan 0.000 0.458 138 F N -1.188 118.617 119.950 -0.241 0.000 2.684 138 F HA 0.264 4.791 4.527 0.000 0.000 0.298 138 F C 0.074 175.780 175.800 -0.158 0.000 1.120 138 F CA -0.549 57.321 58.000 -0.217 0.000 1.332 138 F CB 0.410 39.395 39.000 -0.025 0.000 0.986 138 F HN 0.005 nan 8.300 nan 0.000 0.524 139 C N 0.402 119.578 119.300 -0.207 0.000 2.340 139 C HA 0.551 5.011 4.460 0.000 0.000 0.323 139 C C -0.678 174.184 174.990 -0.214 0.000 1.260 139 C CA -1.031 57.960 59.018 -0.044 0.000 1.464 139 C CB -0.508 27.253 27.740 0.035 0.000 2.156 139 C HN 0.234 nan 8.230 nan 0.000 0.476 140 Y N 1.461 121.827 120.300 0.111 0.000 2.352 140 Y HA 0.421 4.972 4.550 0.000 0.000 0.339 140 Y C 0.481 176.445 175.900 0.106 0.000 0.992 140 Y CA -0.723 57.456 58.100 0.132 0.000 1.100 140 Y CB 0.888 39.470 38.460 0.203 0.000 1.192 140 Y HN 0.536 nan 8.280 nan 0.000 0.458 141 K N 3.743 124.259 120.400 0.193 0.000 2.451 141 K HA 0.242 4.562 4.320 0.000 0.000 0.280 141 K C -1.001 175.655 176.600 0.094 0.000 1.020 141 K CA -0.074 56.276 56.287 0.104 0.000 1.008 141 K CB 0.338 32.875 32.500 0.062 0.000 0.917 141 K HN 0.723 nan 8.250 nan 0.000 0.478 142 L N 6.673 127.911 121.223 0.025 0.000 2.312 142 L HA 0.360 4.701 4.340 0.000 0.000 0.281 142 L C -1.966 174.869 176.870 -0.058 0.000 1.070 142 L CA -2.345 52.478 54.840 -0.028 0.000 0.805 142 L CB 1.283 43.273 42.059 -0.114 0.000 1.174 142 L HN 0.598 nan 8.230 nan 0.000 0.434 143 P HA 0.086 nan 4.420 nan 0.000 0.272 143 P C -0.187 177.061 177.300 -0.087 0.000 1.230 143 P CA -0.401 62.668 63.100 -0.051 0.000 0.788 143 P CB 0.658 32.335 31.700 -0.039 0.000 0.949 144 D N 0.526 120.882 120.400 -0.074 0.000 2.218 144 D HA -0.138 4.502 4.640 0.000 0.000 0.204 144 D C 1.096 177.342 176.300 -0.090 0.000 0.976 144 D CA 1.247 55.194 54.000 -0.088 0.000 0.853 144 D CB -0.485 40.280 40.800 -0.058 0.000 0.939 144 D HN 0.459 nan 8.370 nan 0.000 0.481 145 N N 0.380 119.037 118.700 -0.071 0.000 2.362 145 N HA -0.033 4.707 4.740 0.000 0.000 0.204 145 N C -0.582 174.884 175.510 -0.074 0.000 1.166 145 N CA -0.000 53.012 53.050 -0.063 0.000 0.831 145 N CB 0.232 38.692 38.487 -0.045 0.000 1.008 145 N HN -0.106 nan 8.380 nan 0.000 0.472 146 V N 1.229 121.082 119.914 -0.102 0.000 2.444 146 V HA 0.311 4.431 4.120 0.000 0.000 0.294 146 V C 0.496 176.493 176.094 -0.162 0.000 1.022 146 V CA -0.882 61.353 62.300 -0.108 0.000 0.850 146 V CB 1.280 33.044 31.823 -0.098 0.000 0.992 146 V HN 0.380 nan 8.190 nan 0.000 0.426 147 T N 0.995 115.476 114.554 -0.122 0.000 2.813 147 T HA 0.316 4.666 4.350 0.000 0.000 0.297 147 T C 1.007 175.629 174.700 -0.130 0.000 1.036 147 T CA 0.085 62.106 62.100 -0.131 0.000 1.044 147 T CB 0.486 69.340 68.868 -0.024 0.000 0.993 147 T HN 0.287 nan 8.240 nan 0.000 0.535 148 F N 0.385 120.259 119.950 -0.127 0.000 2.134 148 F HA -0.001 4.526 4.527 0.000 0.000 0.299 148 F C 2.791 178.576 175.800 -0.025 0.000 1.097 148 F CA 1.526 59.439 58.000 -0.144 0.000 1.264 148 F CB -0.294 38.450 39.000 -0.427 0.000 1.001 148 F HN 0.705 nan 8.300 nan 0.000 0.479 149 E N -0.021 120.295 120.200 0.194 0.000 2.106 149 E HA -0.200 4.150 4.350 0.000 0.000 0.192 149 E C 2.004 178.642 176.600 0.064 0.000 0.984 149 E CA 1.176 57.652 56.400 0.128 0.000 0.806 149 E CB -0.202 29.559 29.700 0.103 0.000 0.750 149 E HN 0.532 nan 8.360 nan 0.000 0.458 150 E N 0.101 120.317 120.200 0.028 0.000 2.106 150 E HA -0.132 4.218 4.350 0.000 0.000 0.192 150 E C 2.202 178.788 176.600 -0.022 0.000 0.984 150 E CA 0.815 57.206 56.400 -0.015 0.000 0.806 150 E CB -0.164 29.512 29.700 -0.040 0.000 0.750 150 E HN 0.298 nan 8.360 nan 0.000 0.458 151 G N 1.230 110.034 108.800 0.008 0.000 2.440 151 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 151 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 151 G C 1.670 176.616 174.900 0.076 0.000 1.154 151 G CA 0.877 45.999 45.100 0.038 0.000 0.767 151 G HN 0.346 nan 8.290 nan 0.000 0.552 152 A N 0.374 123.251 122.820 0.094 0.000 1.969 152 A HA 0.203 4.524 4.320 0.000 0.000 0.218 152 A C 2.311 179.917 177.584 0.037 0.000 1.169 152 A CA 0.892 52.982 52.037 0.089 0.000 0.635 152 A CB -0.294 18.759 19.000 0.089 0.000 0.810 152 A HN 0.347 nan 8.150 nan 0.000 0.445 153 L N -0.349 120.874 121.223 0.000 0.000 2.465 153 L HA -0.030 4.310 4.340 0.000 0.000 0.224 153 L C 2.000 178.796 176.870 -0.122 0.000 1.145 153 L CA 0.270 55.088 54.840 -0.038 0.000 0.834 153 L CB -0.354 41.685 42.059 -0.032 0.000 0.944 153 L HN 0.378 nan 8.230 nan 0.000 0.451 154 I N -0.503 119.949 120.570 -0.197 0.000 2.361 154 I HA -0.243 3.927 4.170 0.000 0.000 0.251 154 I C 2.676 178.422 176.117 -0.618 0.000 1.133 154 I CA 0.907 61.920 61.300 -0.477 0.000 1.413 154 I CB -0.214 37.367 38.000 -0.700 0.000 1.073 154 I HN 0.332 nan 8.210 nan 0.000 0.424 155 E N 1.696 121.744 120.200 -0.253 0.000 2.017 155 E HA -0.194 4.156 4.350 0.000 0.000 0.193 155 E C -0.500 176.096 176.600 -0.007 0.000 0.997 155 E CA 1.853 58.235 56.400 -0.030 0.000 0.804 155 E CB -1.168 28.709 29.700 0.296 0.000 0.757 155 E HN 0.298 nan 8.360 nan 0.000 0.448 156 P HA -0.124 nan 4.420 nan 0.000 0.219 156 P C 1.921 179.219 177.300 -0.003 0.000 1.150 156 P CA 0.771 63.912 63.100 0.067 0.000 0.814 156 P CB -0.136 31.598 31.700 0.057 0.000 0.787 157 L N 0.484 121.646 121.223 -0.102 0.000 2.079 157 L HA -0.108 4.232 4.340 0.000 0.000 0.210 157 L C 2.351 179.134 176.870 -0.146 0.000 1.081 157 L CA 1.924 56.687 54.840 -0.128 0.000 0.752 157 L CB -1.387 40.558 42.059 -0.191 0.000 0.896 157 L HN -0.144 nan 8.230 nan 0.000 0.433 158 S N -1.421 114.110 115.700 -0.282 0.000 2.419 158 S HA -0.131 4.339 4.470 0.000 0.000 0.233 158 S C 1.938 176.599 174.600 0.101 0.000 1.016 158 S CA 1.193 59.231 58.200 -0.270 0.000 0.974 158 S CB -0.304 62.420 63.200 -0.792 0.000 0.786 158 S HN 0.352 nan 8.310 nan 0.000 0.492 159 V N 1.483 121.522 119.914 0.208 0.000 2.358 159 V HA -0.121 4.000 4.120 0.000 0.000 0.246 159 V C 2.605 178.801 176.094 0.170 0.000 1.047 159 V CA 1.916 64.385 62.300 0.281 0.000 1.035 159 V CB -1.385 30.565 31.823 0.212 0.000 0.658 159 V HN 0.573 nan 8.190 nan 0.000 0.452 160 G N -0.229 108.624 108.800 0.089 0.000 2.402 160 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 160 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 160 G C 1.582 176.515 174.900 0.055 0.000 1.162 160 G CA 0.915 46.047 45.100 0.054 0.000 0.777 160 G HN 0.476 nan 8.290 nan 0.000 0.539 161 I N -0.153 120.446 120.570 0.048 0.000 2.179 161 I HA -0.170 4.000 4.170 0.000 0.000 0.242 161 I C 2.524 178.711 176.117 0.116 0.000 1.088 161 I CA 1.472 62.801 61.300 0.049 0.000 1.357 161 I CB -0.333 37.672 38.000 0.008 0.000 1.051 161 I HN 0.187 nan 8.210 nan 0.000 0.409 162 H N 1.117 120.231 119.070 0.072 0.000 2.353 162 H HA -0.118 4.438 4.556 0.000 0.000 0.300 162 H C 2.141 177.507 175.328 0.063 0.000 1.090 162 H CA 1.694 57.797 56.048 0.092 0.000 1.327 162 H CB -0.040 29.814 29.762 0.154 0.000 1.383 162 H HN 0.301 nan 8.280 nan 0.000 0.508 163 A N -0.437 122.425 122.820 0.070 0.000 1.902 163 A HA -0.180 4.140 4.320 0.000 0.000 0.217 163 A C 2.752 180.319 177.584 -0.029 0.000 1.181 163 A CA 1.517 53.548 52.037 -0.010 0.000 0.623 163 A CB -1.192 17.831 19.000 0.037 0.000 0.818 163 A HN 0.632 nan 8.150 nan 0.000 0.443 164 C N -1.131 118.170 119.300 0.002 0.000 2.440 164 C HA -0.026 4.434 4.460 0.000 0.000 0.278 164 C C 2.866 177.852 174.990 -0.007 0.000 1.295 164 C CA 0.926 59.947 59.018 0.006 0.000 1.738 164 C CB -1.325 26.425 27.740 0.016 0.000 1.987 164 C HN 0.590 nan 8.230 nan 0.000 0.492 165 R N 0.469 120.955 120.500 -0.024 0.000 2.066 165 R HA -0.054 4.286 4.340 0.000 0.000 0.232 165 R C 2.477 178.739 176.300 -0.064 0.000 1.131 165 R CA 1.045 57.128 56.100 -0.029 0.000 0.955 165 R CB -0.265 30.027 30.300 -0.013 0.000 0.851 165 R HN 0.535 nan 8.270 nan 0.000 0.432 166 R N -0.289 120.124 120.500 -0.146 0.000 2.152 166 R HA -0.065 4.275 4.340 0.000 0.000 0.232 166 R C 2.107 178.371 176.300 -0.061 0.000 1.117 166 R CA 1.367 57.381 56.100 -0.143 0.000 0.981 166 R CB -0.286 29.872 30.300 -0.236 0.000 0.870 166 R HN 0.328 nan 8.270 nan 0.000 0.451 167 G N -0.564 108.215 108.800 -0.036 0.000 2.777 167 G HA2 0.088 4.048 3.960 0.000 0.000 0.211 167 G HA3 0.088 4.048 3.960 0.000 0.000 0.211 167 G C 0.886 175.808 174.900 0.037 0.000 1.149 167 G CA 0.462 45.561 45.100 -0.001 0.000 0.785 167 G HN 0.448 nan 8.290 nan 0.000 0.536 168 G N -0.614 108.209 108.800 0.038 0.000 2.147 168 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 168 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 168 G C 0.308 175.288 174.900 0.132 0.000 1.005 168 G CA 0.067 45.210 45.100 0.072 0.000 0.713 168 G HN 0.693 nan 8.290 nan 0.000 0.515 169 V N 0.429 120.413 119.914 0.115 0.000 2.617 169 V HA 0.525 4.645 4.120 0.000 0.000 0.304 169 V C 0.972 177.034 176.094 -0.053 0.000 1.040 169 V CA 1.502 63.897 62.300 0.158 0.000 1.149 169 V CB 1.162 33.044 31.823 0.099 0.000 0.914 169 V HN 0.692 nan 8.190 nan 0.000 0.487 170 T N 4.057 118.405 114.554 -0.344 0.000 2.645 170 T HA 0.425 4.775 4.350 0.000 0.000 0.300 170 T C -0.958 173.523 174.700 -0.363 0.000 1.210 170 T CA -0.828 61.056 62.100 -0.360 0.000 1.034 170 T CB 0.977 69.638 68.868 -0.345 0.000 1.537 170 T HN 0.474 nan 8.240 nan 0.000 0.492 171 L N 2.400 123.490 121.223 -0.222 0.000 2.640 171 L HA 0.349 4.689 4.340 0.000 0.000 0.280 171 L C 1.580 178.385 176.870 -0.109 0.000 1.229 171 L CA 2.510 57.272 54.840 -0.129 0.000 0.919 171 L CB -0.288 41.720 42.059 -0.086 0.000 1.168 171 L HN 1.102 nan 8.230 nan 0.000 0.496 172 G N 2.163 110.944 108.800 -0.032 0.000 2.205 172 G HA2 -0.312 3.649 3.960 0.000 0.000 0.261 172 G HA3 -0.312 3.649 3.960 0.000 0.000 0.261 172 G C 0.568 175.536 174.900 0.114 0.000 0.980 172 G CA 0.459 45.576 45.100 0.028 0.000 0.632 172 G HN 0.832 nan 8.290 nan 0.000 0.533 173 H N 0.972 120.041 119.070 -0.000 0.000 2.852 173 H HA 0.331 4.887 4.556 0.000 0.000 0.362 173 H C 0.156 175.484 175.328 0.001 0.000 1.122 173 H CA 0.027 56.075 56.048 0.000 0.000 1.419 173 H CB 0.504 30.266 29.762 -0.001 0.000 1.401 173 H HN -0.021 nan 8.280 nan 0.000 0.609 174 K N 2.728 123.175 120.400 0.078 0.000 2.265 174 K HA 0.325 4.645 4.320 0.000 0.000 0.267 174 K C -1.009 175.592 176.600 0.002 0.000 0.994 174 K CA -0.599 55.706 56.287 0.029 0.000 0.860 174 K CB 1.970 34.473 32.500 0.004 0.000 1.099 174 K HN 0.217 nan 8.250 nan 0.000 0.448 175 V N 3.559 123.485 119.914 0.019 0.000 2.604 175 V HA 0.379 4.499 4.120 0.000 0.000 0.305 175 V C -0.698 175.400 176.094 0.007 0.000 1.043 175 V CA -1.157 61.149 62.300 0.010 0.000 0.888 175 V CB 2.005 33.849 31.823 0.035 0.000 0.995 175 V HN 0.575 nan 8.190 nan 0.000 0.429 176 L N 5.892 127.115 121.223 0.001 0.000 2.296 176 L HA 0.730 5.070 4.340 0.000 0.000 0.286 176 L C -0.620 176.253 176.870 0.006 0.000 1.023 176 L CA 0.078 54.920 54.840 0.004 0.000 0.812 176 L CB 1.646 43.707 42.059 0.004 0.000 1.223 176 L HN 0.446 nan 8.230 nan 0.000 0.421 177 V N 4.831 124.749 119.914 0.008 0.000 2.357 177 V HA 0.317 4.437 4.120 0.000 0.000 0.284 177 V C -0.401 175.698 176.094 0.008 0.000 1.018 177 V CA -0.557 61.748 62.300 0.009 0.000 0.841 177 V CB 1.232 33.061 31.823 0.010 0.000 0.991 177 V HN 0.888 nan 8.190 nan 0.000 0.437 178 C N 4.533 123.838 119.300 0.008 0.000 2.281 178 C HA 0.815 5.275 4.460 0.000 0.000 0.336 178 C C 0.906 175.901 174.990 0.008 0.000 1.217 178 C CA -0.166 58.856 59.018 0.007 0.000 1.730 178 C CB -0.734 27.010 27.740 0.007 0.000 2.338 178 C HN 1.335 nan 8.230 nan 0.000 0.521 179 G N 2.546 111.350 108.800 0.007 0.000 3.069 179 G HA2 0.391 4.351 3.960 0.000 0.000 0.686 179 G HA3 0.391 4.351 3.960 0.000 0.000 0.686 179 G C -0.273 174.631 174.900 0.007 0.000 1.161 179 G CA -0.185 44.919 45.100 0.007 0.000 0.804 179 G HN 1.426 nan 8.290 nan 0.000 0.608 180 A N 1.420 124.242 122.820 0.004 0.000 2.701 180 A HA 0.791 5.111 4.320 0.000 0.000 0.297 180 A C 1.312 178.896 177.584 -0.001 0.000 1.197 180 A CA 1.120 53.157 52.037 0.002 0.000 0.963 180 A CB -0.119 18.880 19.000 -0.002 0.000 1.175 180 A HN 2.166 nan 8.150 nan 0.000 0.531 181 G N 0.233 109.036 108.800 0.004 0.000 2.588 181 G HA2 0.427 4.387 3.960 0.000 0.000 0.278 181 G HA3 0.427 4.387 3.960 0.000 0.000 0.278 181 G C -0.693 174.215 174.900 0.013 0.000 1.307 181 G CA -0.780 44.322 45.100 0.004 0.000 1.016 181 G HN 0.107 nan 8.290 nan 0.000 0.503 182 P HA -0.118 nan 4.420 nan 0.000 0.217 182 P C 1.779 179.099 177.300 0.034 0.000 1.148 182 P CA 0.861 63.978 63.100 0.029 0.000 0.828 182 P CB 0.169 31.899 31.700 0.050 0.000 0.783 183 I N -0.304 120.291 120.570 0.042 0.000 2.233 183 I HA -0.040 4.130 4.170 0.000 0.000 0.243 183 I C 1.924 178.059 176.117 0.029 0.000 1.093 183 I CA 0.836 62.161 61.300 0.043 0.000 1.380 183 I CB -2.125 35.903 38.000 0.047 0.000 1.067 183 I HN -0.084 nan 8.210 nan 0.000 0.413 187 T N 2.298 116.858 114.554 0.011 0.000 2.777 187 T HA -0.057 4.293 4.350 0.000 0.000 0.266 187 T C 1.775 176.480 174.700 0.009 0.000 1.040 187 T CA 2.466 64.575 62.100 0.014 0.000 1.141 187 T CB -0.237 68.642 68.868 0.020 0.000 0.868 187 T HN 0.561 nan 8.240 nan 0.000 0.444 188 L N 1.205 122.432 121.223 0.007 0.000 2.012 188 L HA -0.004 4.336 4.340 0.000 0.000 0.210 188 L C 2.129 178.999 176.870 0.000 0.000 1.073 188 L CA 1.691 56.534 54.840 0.005 0.000 0.748 188 L CB -0.854 41.207 42.059 0.003 0.000 0.891 188 L HN 0.231 nan 8.230 nan 0.000 0.431 189 L N -1.317 119.903 121.223 -0.005 0.000 2.042 189 L HA -0.213 4.127 4.340 0.000 0.000 0.210 189 L C 2.479 179.341 176.870 -0.014 0.000 1.076 189 L CA 1.265 56.098 54.840 -0.012 0.000 0.749 189 L CB -0.710 41.337 42.059 -0.019 0.000 0.893 189 L HN 0.178 nan 8.230 nan 0.000 0.432 190 V N -0.072 119.835 119.914 -0.013 0.000 2.358 190 V HA -0.248 3.872 4.120 0.000 0.000 0.246 190 V C 2.746 178.837 176.094 -0.005 0.000 1.047 190 V CA 1.687 63.979 62.300 -0.014 0.000 1.035 190 V CB -0.778 31.039 31.823 -0.010 0.000 0.658 190 V HN 0.468 nan 8.190 nan 0.000 0.452 191 A N -0.185 122.638 122.820 0.004 0.000 1.908 191 A HA -0.220 4.100 4.320 0.000 0.000 0.218 191 A C 2.301 179.889 177.584 0.008 0.000 1.181 191 A CA 1.767 53.812 52.037 0.013 0.000 0.627 191 A CB -0.396 18.617 19.000 0.023 0.000 0.818 191 A HN 0.462 nan 8.150 nan 0.000 0.445 192 K N 0.032 120.433 120.400 0.003 0.000 2.057 192 K HA 0.057 4.377 4.320 0.000 0.000 0.206 192 K C 1.429 178.025 176.600 -0.008 0.000 1.050 192 K CA 0.810 57.097 56.287 -0.001 0.000 0.935 192 K CB -0.769 31.729 32.500 -0.002 0.000 0.715 192 K HN 0.498 nan 8.250 nan 0.000 0.439 196 A N 0.725 123.548 122.820 0.004 0.000 2.511 196 A HA 0.658 4.978 4.320 0.000 0.000 0.242 196 A C 1.708 179.310 177.584 0.029 0.000 1.069 196 A CA 0.990 53.049 52.037 0.037 0.000 0.763 196 A CB 0.726 19.757 19.000 0.052 0.000 1.001 196 A HN 1.295 nan 8.150 nan 0.000 0.498 197 A N 2.120 124.964 122.820 0.040 0.000 1.897 197 A HA 0.090 4.410 4.320 0.000 0.000 0.215 197 A C 0.985 178.583 177.584 0.023 0.000 1.181 197 A CA 1.240 53.293 52.037 0.027 0.000 0.620 197 A CB -0.081 18.938 19.000 0.032 0.000 0.821 197 A HN 0.845 nan 8.150 nan 0.000 0.443 198 Q N -0.966 118.852 119.800 0.029 0.000 2.309 198 Q HA 0.559 4.899 4.340 0.000 0.000 0.273 198 Q C -1.971 174.043 176.000 0.023 0.000 1.040 198 Q CA -0.525 55.290 55.803 0.021 0.000 0.834 198 Q CB 2.760 31.509 28.738 0.017 0.000 1.345 198 Q HN 0.068 nan 8.270 nan 0.000 0.414 199 V N 2.191 122.115 119.914 0.017 0.000 2.483 199 V HA 0.428 4.548 4.120 0.000 0.000 0.297 199 V C -0.440 175.661 176.094 0.011 0.000 1.027 199 V CA -0.730 61.579 62.300 0.015 0.000 0.855 199 V CB 1.929 33.761 31.823 0.015 0.000 0.995 199 V HN 0.533 nan 8.190 nan 0.000 0.424 200 V N 5.621 125.541 119.914 0.010 0.000 2.427 200 V HA 0.579 4.699 4.120 0.000 0.000 0.286 200 V C -0.177 175.921 176.094 0.007 0.000 1.034 200 V CA -0.523 61.781 62.300 0.008 0.000 0.893 200 V CB 1.863 33.691 31.823 0.007 0.000 0.982 200 V HN 0.607 nan 8.190 nan 0.000 0.452 201 V N 3.732 123.649 119.914 0.006 0.000 2.604 201 V HA 0.694 4.814 4.120 0.000 0.000 0.305 201 V C 0.180 176.277 176.094 0.005 0.000 1.043 201 V CA -0.441 61.862 62.300 0.006 0.000 0.888 201 V CB 2.256 34.082 31.823 0.004 0.000 0.995 201 V HN 1.027 nan 8.190 nan 0.000 0.429 202 T N 0.174 114.732 114.554 0.006 0.000 2.912 202 T HA 0.806 5.156 4.350 0.000 0.000 0.288 202 T C -1.081 173.622 174.700 0.004 0.000 1.030 202 T CA -0.569 61.534 62.100 0.005 0.000 1.020 202 T CB 2.452 71.325 68.868 0.008 0.000 1.056 202 T HN 0.799 nan 8.240 nan 0.000 0.480 203 D N 0.436 120.838 120.400 0.003 0.000 2.742 203 D HA 0.132 4.772 4.640 0.000 0.000 0.262 203 D C 0.432 176.733 176.300 0.001 0.000 1.240 203 D CA -0.558 53.444 54.000 0.002 0.000 0.752 203 D CB 1.638 42.438 40.800 -0.000 0.000 1.290 203 D HN 0.551 nan 8.370 nan 0.000 0.420 204 L N 0.512 121.736 121.223 0.001 0.000 2.341 204 L HA 0.073 4.413 4.340 0.000 0.000 0.214 204 L C 1.396 178.265 176.870 -0.001 0.000 1.115 204 L CA 0.640 55.480 54.840 0.001 0.000 0.820 204 L CB -0.067 41.993 42.059 0.002 0.000 0.944 204 L HN 0.131 nan 8.230 nan 0.000 0.452 205 S N -0.142 115.556 115.700 -0.003 0.000 2.438 205 S HA 0.486 4.956 4.470 0.000 0.000 0.293 205 S C 1.005 175.602 174.600 -0.005 0.000 1.141 205 S CA -0.178 58.018 58.200 -0.006 0.000 1.080 205 S CB 1.821 65.015 63.200 -0.010 0.000 0.978 205 S HN 0.219 nan 8.310 nan 0.000 0.479 206 A N 4.650 127.467 122.820 -0.005 0.000 1.930 206 A HA 0.007 4.327 4.320 0.000 0.000 0.217 206 A C 2.131 179.712 177.584 -0.005 0.000 1.175 206 A CA 2.089 54.123 52.037 -0.004 0.000 0.627 206 A CB -1.347 17.651 19.000 -0.003 0.000 0.815 206 A HN 0.814 nan 8.150 nan 0.000 0.443 207 T N -0.232 114.317 114.554 -0.007 0.000 2.708 207 T HA -0.140 4.210 4.350 0.000 0.000 0.266 207 T C 2.061 176.755 174.700 -0.010 0.000 1.037 207 T CA 1.548 63.644 62.100 -0.008 0.000 1.146 207 T CB -0.235 68.627 68.868 -0.010 0.000 0.865 207 T HN 0.512 nan 8.240 nan 0.000 0.435 208 R N 0.482 120.975 120.500 -0.012 0.000 2.096 208 R HA 0.072 4.413 4.340 0.000 0.000 0.235 208 R C 2.450 178.746 176.300 -0.008 0.000 1.127 208 R CA 0.919 57.012 56.100 -0.013 0.000 0.968 208 R CB -0.493 29.798 30.300 -0.015 0.000 0.861 208 R HN 0.373 nan 8.270 nan 0.000 0.440 209 L N -0.090 121.130 121.223 -0.006 0.000 2.141 209 L HA -0.132 4.208 4.340 0.000 0.000 0.209 209 L C 2.623 179.490 176.870 -0.004 0.000 1.094 209 L CA 0.941 55.779 54.840 -0.004 0.000 0.763 209 L CB -0.410 41.647 42.059 -0.002 0.000 0.908 209 L HN 0.195 nan 8.230 nan 0.000 0.437 210 S N -0.251 115.447 115.700 -0.005 0.000 2.382 210 S HA -0.191 4.279 4.470 0.000 0.000 0.228 210 S C 2.173 176.770 174.600 -0.005 0.000 1.027 210 S CA 1.255 59.452 58.200 -0.004 0.000 0.991 210 S CB -0.045 63.152 63.200 -0.005 0.000 0.823 210 S HN 0.193 nan 8.310 nan 0.000 0.469 211 K N 1.209 121.605 120.400 -0.006 0.000 2.057 211 K HA 0.089 4.409 4.320 0.000 0.000 0.206 211 K C 2.235 178.832 176.600 -0.005 0.000 1.050 211 K CA 1.241 57.524 56.287 -0.006 0.000 0.935 211 K CB -0.902 31.593 32.500 -0.008 0.000 0.715 211 K HN 0.403 nan 8.250 nan 0.000 0.439 212 A N 1.812 124.630 122.820 -0.005 0.000 1.908 212 A HA -0.176 4.144 4.320 0.000 0.000 0.218 212 A C 2.088 179.671 177.584 -0.003 0.000 1.181 212 A CA 1.546 53.581 52.037 -0.003 0.000 0.627 212 A CB -0.318 18.680 19.000 -0.002 0.000 0.818 212 A HN 0.168 nan 8.150 nan 0.000 0.445 213 K N -0.015 120.383 120.400 -0.003 0.000 2.063 213 K HA -0.162 4.158 4.320 0.000 0.000 0.208 213 K C 1.838 178.436 176.600 -0.004 0.000 1.048 213 K CA 1.710 57.996 56.287 -0.003 0.000 0.928 213 K CB -0.467 32.031 32.500 -0.002 0.000 0.713 213 K HN 0.725 nan 8.250 nan 0.000 0.442 214 E N 0.596 120.793 120.200 -0.005 0.000 2.118 214 E HA -0.173 4.177 4.350 0.000 0.000 0.195 214 E C 1.836 178.432 176.600 -0.006 0.000 0.992 214 E CA 1.332 57.729 56.400 -0.006 0.000 0.804 214 E CB -0.241 29.455 29.700 -0.006 0.000 0.741 214 E HN 0.487 nan 8.360 nan 0.000 0.458 215 I N -3.928 116.639 120.570 -0.006 0.000 3.812 215 I HA 0.373 4.543 4.170 0.000 0.000 0.320 215 I C 1.172 177.285 176.117 -0.006 0.000 1.276 215 I CA 0.462 61.758 61.300 -0.007 0.000 1.164 215 I CB 0.625 38.620 38.000 -0.008 0.000 1.009 215 I HN 0.107 nan 8.210 nan 0.000 0.431 216 G N 1.041 109.838 108.800 -0.005 0.000 2.485 216 G HA2 -0.066 3.894 3.960 0.000 0.000 0.181 216 G HA3 -0.066 3.894 3.960 0.000 0.000 0.181 216 G C 0.470 175.369 174.900 -0.001 0.000 0.999 216 G CA -0.255 44.843 45.100 -0.003 0.000 0.721 216 G HN 0.717 nan 8.290 nan 0.000 0.486 217 A N 0.844 123.664 122.820 -0.000 0.000 2.546 217 A HA 0.471 4.792 4.320 0.000 0.000 0.243 217 A C 1.166 178.751 177.584 0.002 0.000 1.063 217 A CA 1.075 53.113 52.037 0.002 0.000 0.757 217 A CB 0.210 19.211 19.000 0.001 0.000 0.991 217 A HN 0.247 nan 8.150 nan 0.000 0.503 218 D N 1.202 121.605 120.400 0.004 0.000 2.213 218 D HA 0.122 4.763 4.640 0.000 0.000 0.205 218 D C 0.158 176.460 176.300 0.003 0.000 0.961 218 D CA 1.235 55.237 54.000 0.004 0.000 0.853 218 D CB 0.125 40.929 40.800 0.006 0.000 0.967 218 D HN 0.505 nan 8.370 nan 0.000 0.496 219 L N 0.159 121.385 121.223 0.004 0.000 2.434 219 L HA 0.407 4.747 4.340 0.000 0.000 0.260 219 L C -0.777 176.095 176.870 0.003 0.000 0.983 219 L CA -1.020 53.822 54.840 0.003 0.000 0.820 219 L CB 2.929 44.990 42.059 0.004 0.000 1.361 219 L HN -0.254 nan 8.230 nan 0.000 0.410 220 V N 0.152 120.067 119.914 0.002 0.000 3.007 220 V HA 0.711 4.831 4.120 0.000 0.000 0.311 220 V C -1.174 174.922 176.094 0.002 0.000 1.120 220 V CA -0.736 61.565 62.300 0.002 0.000 0.980 220 V CB 2.315 34.139 31.823 0.001 0.000 1.033 220 V HN 0.616 nan 8.190 nan 0.000 0.429 221 L N 2.741 123.965 121.223 0.003 0.000 2.441 221 L HA 0.552 4.892 4.340 0.000 0.000 0.270 221 L C -0.413 176.458 176.870 0.002 0.000 0.973 221 L CA -0.351 54.490 54.840 0.002 0.000 0.842 221 L CB 1.984 44.045 42.059 0.004 0.000 1.239 221 L HN 0.926 nan 8.230 nan 0.000 0.406 222 Q N 3.741 123.542 119.800 0.001 0.000 2.288 222 Q HA 0.385 4.725 4.340 0.000 0.000 0.258 222 Q C -0.858 175.142 176.000 0.001 0.000 0.957 222 Q CA -0.543 55.261 55.803 0.001 0.000 0.919 222 Q CB 1.103 29.840 28.738 -0.000 0.000 1.185 222 Q HN 0.413 nan 8.270 nan 0.000 0.408 223 I N 3.457 124.028 120.570 0.002 0.000 2.353 223 I HA 0.152 4.322 4.170 0.000 0.000 0.293 223 I C 0.745 176.863 176.117 0.002 0.000 0.992 223 I CA 0.105 61.407 61.300 0.003 0.000 1.268 223 I CB 0.959 38.962 38.000 0.005 0.000 1.387 223 I HN 0.880 nan 8.210 nan 0.000 0.478 224 S N 6.136 121.837 115.700 0.001 0.000 3.375 224 S HA 0.360 4.830 4.470 0.000 0.000 0.178 224 S C 0.667 175.267 174.600 0.001 0.000 0.868 224 S CA -0.429 57.772 58.200 0.001 0.000 1.129 224 S CB 0.653 63.853 63.200 -0.001 0.000 1.035 224 S HN 0.559 nan 8.310 nan 0.000 0.840 225 K N 1.377 121.777 120.400 -0.000 0.000 2.537 225 K HA 0.379 4.699 4.320 0.000 0.000 0.206 225 K C -0.890 175.709 176.600 -0.002 0.000 1.041 225 K CA -0.080 56.207 56.287 -0.000 0.000 1.090 225 K CB 0.582 33.081 32.500 -0.001 0.000 0.833 225 K HN 0.378 nan 8.250 nan 0.000 0.493 226 E N 1.652 121.851 120.200 -0.002 0.000 2.408 226 E HA -0.006 4.344 4.350 0.000 0.000 0.259 226 E C 0.271 176.870 176.600 -0.003 0.000 1.110 226 E CA -0.070 56.326 56.400 -0.006 0.000 0.929 226 E CB 0.542 30.239 29.700 -0.006 0.000 0.971 226 E HN 0.165 nan 8.360 nan 0.000 0.438 227 S N 1.202 116.895 115.700 -0.011 0.000 2.632 227 S HA 0.219 4.689 4.470 0.000 0.000 0.267 227 S C -1.866 172.736 174.600 0.005 0.000 1.276 227 S CA -1.174 57.021 58.200 -0.008 0.000 0.998 227 S CB 1.133 64.314 63.200 -0.033 0.000 0.953 227 S HN 0.199 nan 8.310 nan 0.000 0.547 228 P HA -0.074 nan 4.420 nan 0.000 0.216 228 P C 1.301 178.647 177.300 0.076 0.000 1.150 228 P CA 1.215 64.385 63.100 0.116 0.000 0.837 228 P CB -0.009 31.833 31.700 0.237 0.000 0.786 229 Q N -0.368 119.357 119.800 -0.124 0.000 2.119 229 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 229 Q C 2.073 177.990 176.000 -0.138 0.000 0.972 229 Q CA 1.439 57.050 55.803 -0.319 0.000 0.847 229 Q CB -0.682 27.758 28.738 -0.497 0.000 0.903 229 Q HN 0.388 nan 8.270 nan 0.000 0.433 230 E N -0.122 120.025 120.200 -0.088 0.000 2.077 230 E HA -0.165 4.185 4.350 0.000 0.000 0.193 230 E C 1.716 178.302 176.600 -0.024 0.000 0.989 230 E CA 0.792 57.161 56.400 -0.052 0.000 0.800 230 E CB -0.025 29.651 29.700 -0.039 0.000 0.746 230 E HN 0.255 nan 8.360 nan 0.000 0.452 231 I N 1.108 121.675 120.570 -0.005 0.000 2.226 231 I HA -0.225 3.945 4.170 0.000 0.000 0.245 231 I C 2.462 178.590 176.117 0.019 0.000 1.100 231 I CA 1.148 62.455 61.300 0.012 0.000 1.374 231 I CB -1.458 36.558 38.000 0.025 0.000 1.057 231 I HN 0.037 nan 8.210 nan 0.000 0.413 232 A N 0.781 123.621 122.820 0.033 0.000 1.908 232 A HA -0.215 4.105 4.320 0.000 0.000 0.218 232 A C 2.500 180.096 177.584 0.019 0.000 1.181 232 A CA 1.437 53.504 52.037 0.048 0.000 0.627 232 A CB -0.581 18.477 19.000 0.097 0.000 0.818 232 A HN 0.320 nan 8.150 nan 0.000 0.445 233 R N -0.388 120.107 120.500 -0.008 0.000 2.081 233 R HA -0.120 4.220 4.340 0.000 0.000 0.235 233 R C 2.245 178.543 176.300 -0.005 0.000 1.131 233 R CA 1.737 57.829 56.100 -0.013 0.000 0.960 233 R CB -0.284 29.997 30.300 -0.032 0.000 0.856 233 R HN 0.521 nan 8.270 nan 0.000 0.436 234 K N 0.078 120.475 120.400 -0.004 0.000 2.057 234 K HA -0.101 4.219 4.320 0.000 0.000 0.207 234 K C 2.074 178.676 176.600 0.003 0.000 1.049 234 K CA 1.298 57.584 56.287 -0.002 0.000 0.931 234 K CB -0.099 32.400 32.500 -0.002 0.000 0.714 234 K HN -0.010 nan 8.250 nan 0.000 0.440 235 V N 1.555 121.474 119.914 0.008 0.000 2.295 235 V HA -0.265 3.855 4.120 0.000 0.000 0.246 235 V C 2.314 178.414 176.094 0.009 0.000 1.049 235 V CA 2.006 64.312 62.300 0.010 0.000 1.024 235 V CB -0.401 31.432 31.823 0.016 0.000 0.648 235 V HN 0.407 nan 8.190 nan 0.000 0.447 236 E N 0.278 120.484 120.200 0.011 0.000 2.110 236 E HA -0.171 4.180 4.350 0.000 0.000 0.193 236 E C 2.241 178.844 176.600 0.006 0.000 0.988 236 E CA 1.307 57.713 56.400 0.010 0.000 0.804 236 E CB -0.436 29.272 29.700 0.014 0.000 0.745 236 E HN 0.579 nan 8.360 nan 0.000 0.458 237 G N 0.277 109.079 108.800 0.003 0.000 2.408 237 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 237 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 237 G C 1.432 176.333 174.900 0.002 0.000 1.150 237 G CA 0.676 45.777 45.100 0.001 0.000 0.776 237 G HN 0.278 nan 8.290 nan 0.000 0.542 238 Q N -0.473 119.329 119.800 0.003 0.000 2.083 238 Q HA 0.148 4.488 4.340 0.000 0.000 0.198 238 Q C 2.575 178.578 176.000 0.004 0.000 0.969 238 Q CA 0.691 56.495 55.803 0.003 0.000 0.838 238 Q CB -0.142 28.598 28.738 0.004 0.000 0.900 238 Q HN 0.419 nan 8.270 nan 0.000 0.436 239 L N -1.081 120.145 121.223 0.005 0.000 2.313 239 L HA 0.070 4.410 4.340 0.000 0.000 0.214 239 L C 1.339 178.212 176.870 0.005 0.000 1.119 239 L CA 0.642 55.485 54.840 0.005 0.000 0.809 239 L CB -0.130 41.932 42.059 0.005 0.000 0.933 239 L HN 0.488 nan 8.230 nan 0.000 0.449 240 G N -0.015 108.788 108.800 0.005 0.000 2.143 240 G HA2 -0.293 3.667 3.960 0.000 0.000 0.249 240 G HA3 -0.293 3.667 3.960 0.000 0.000 0.249 240 G C 0.160 175.063 174.900 0.005 0.000 0.981 240 G CA 0.080 45.183 45.100 0.004 0.000 0.665 240 G HN 0.535 nan 8.290 nan 0.000 0.528 241 C N -2.854 116.449 119.300 0.005 0.000 3.216 241 C HA 0.739 5.199 4.460 0.000 0.000 0.346 241 C C -0.200 174.792 174.990 0.004 0.000 1.384 241 C CA -1.633 57.387 59.018 0.004 0.000 1.208 241 C CB 1.089 28.831 27.740 0.002 0.000 1.483 241 C HN 0.447 nan 8.230 nan 0.000 0.453 242 K N 1.944 122.345 120.400 0.002 0.000 2.174 242 K HA 0.563 4.883 4.320 0.000 0.000 0.275 242 K C -2.435 174.155 176.600 -0.017 0.000 1.015 242 K CA -1.066 55.222 56.287 0.002 0.000 0.933 242 K CB 1.137 33.644 32.500 0.011 0.000 1.025 242 K HN 0.590 nan 8.250 nan 0.000 0.463 243 P HA 0.056 nan 4.420 nan 0.000 0.271 243 P C -0.540 176.708 177.300 -0.087 0.000 1.216 243 P CA 0.049 63.121 63.100 -0.045 0.000 0.776 243 P CB 0.949 32.633 31.700 -0.027 0.000 0.881 244 E N 0.758 120.855 120.200 -0.171 0.000 2.208 244 E HA 0.008 4.358 4.350 0.000 0.000 0.193 244 E C 0.219 176.686 176.600 -0.221 0.000 0.988 244 E CA 0.979 57.220 56.400 -0.265 0.000 0.828 244 E CB 0.025 29.367 29.700 -0.597 0.000 0.763 244 E HN 0.241 nan 8.360 nan 0.000 0.478 245 V N 0.167 119.979 119.914 -0.169 0.000 2.760 245 V HA 0.352 4.472 4.120 0.000 0.000 0.309 245 V C -0.446 175.624 176.094 -0.039 0.000 1.077 245 V CA -0.882 61.368 62.300 -0.083 0.000 0.910 245 V CB 2.330 34.129 31.823 -0.040 0.000 1.008 245 V HN -0.127 nan 8.190 nan 0.000 0.424 246 T N 5.408 119.948 114.554 -0.024 0.000 2.824 246 T HA 0.679 5.029 4.350 0.000 0.000 0.282 246 T C -0.551 174.145 174.700 -0.007 0.000 0.993 246 T CA -0.198 61.895 62.100 -0.011 0.000 0.967 246 T CB 1.164 70.027 68.868 -0.008 0.000 0.960 246 T HN 0.431 nan 8.240 nan 0.000 0.441 247 I N 2.697 123.267 120.570 -0.000 0.000 2.390 247 I HA 0.292 4.462 4.170 0.000 0.000 0.283 247 I C 0.145 176.265 176.117 0.004 0.000 1.016 247 I CA -0.787 60.514 61.300 0.003 0.000 1.151 247 I CB 1.379 39.384 38.000 0.009 0.000 1.293 247 I HN 0.374 nan 8.210 nan 0.000 0.458 248 E N 5.687 125.888 120.200 0.001 0.000 2.052 248 E HA 0.198 4.549 4.350 0.000 0.000 0.283 248 E C -0.640 175.962 176.600 0.004 0.000 1.071 248 E CA -0.129 56.272 56.400 0.001 0.000 0.851 248 E CB 1.069 30.766 29.700 -0.005 0.000 1.066 248 E HN 0.654 nan 8.360 nan 0.000 0.396 249 C N 3.146 122.450 119.300 0.007 0.000 2.638 249 C HA 0.174 4.634 4.460 0.000 0.000 0.282 249 C C 1.621 176.617 174.990 0.009 0.000 1.473 249 C CA 0.084 59.108 59.018 0.010 0.000 1.781 249 C CB -1.163 26.586 27.740 0.016 0.000 2.780 249 C HN 0.757 nan 8.230 nan 0.000 0.531 250 T N -4.076 110.480 114.554 0.004 0.000 2.989 250 T HA 0.353 4.703 4.350 0.000 0.000 0.250 250 T C 1.677 176.376 174.700 -0.003 0.000 0.981 250 T CA 1.275 63.377 62.100 0.004 0.000 0.980 250 T CB 0.072 68.942 68.868 0.004 0.000 1.133 250 T HN 0.900 nan 8.240 nan 0.000 0.489 251 G N 1.871 110.667 108.800 -0.007 0.000 2.179 251 G HA2 -0.042 3.918 3.960 0.000 0.000 0.260 251 G HA3 -0.042 3.918 3.960 0.000 0.000 0.260 251 G C 0.320 175.212 174.900 -0.014 0.000 0.977 251 G CA 0.051 45.143 45.100 -0.014 0.000 0.641 251 G HN 1.337 nan 8.290 nan 0.000 0.533 252 A N 0.297 123.112 122.820 -0.008 0.000 2.366 252 A HA 0.683 5.004 4.320 0.000 0.000 0.272 252 A C 1.143 178.723 177.584 -0.007 0.000 1.135 252 A CA 1.105 53.138 52.037 -0.006 0.000 0.804 252 A CB 0.505 19.505 19.000 -0.001 0.000 1.064 252 A HN 0.615 nan 8.150 nan 0.000 0.499 253 E N 2.856 123.051 120.200 -0.008 0.000 2.070 253 E HA -0.261 4.089 4.350 0.000 0.000 0.197 253 E C 1.924 178.521 176.600 -0.005 0.000 1.004 253 E CA 1.803 58.197 56.400 -0.010 0.000 0.805 253 E CB -0.136 29.559 29.700 -0.008 0.000 0.744 253 E HN 0.830 nan 8.360 nan 0.000 0.451 254 A N 0.305 123.128 122.820 0.005 0.000 1.933 254 A HA -0.177 4.143 4.320 0.000 0.000 0.218 254 A C 2.311 179.906 177.584 0.019 0.000 1.175 254 A CA 1.838 53.885 52.037 0.017 0.000 0.628 254 A CB -0.713 18.298 19.000 0.019 0.000 0.814 254 A HN 0.348 nan 8.150 nan 0.000 0.444 255 S N -0.603 115.102 115.700 0.009 0.000 2.387 255 S HA -0.060 4.410 4.470 0.000 0.000 0.226 255 S C 1.883 176.482 174.600 -0.002 0.000 1.026 255 S CA 1.145 59.350 58.200 0.009 0.000 0.972 255 S CB -0.489 62.714 63.200 0.005 0.000 0.814 255 S HN 0.494 nan 8.310 nan 0.000 0.477 256 I N 1.396 121.958 120.570 -0.014 0.000 2.179 256 I HA -0.224 3.947 4.170 0.000 0.000 0.242 256 I C 2.750 178.831 176.117 -0.060 0.000 1.088 256 I CA 1.348 62.629 61.300 -0.032 0.000 1.357 256 I CB -0.414 37.566 38.000 -0.034 0.000 1.051 256 I HN 0.401 nan 8.210 nan 0.000 0.409 257 Q N 0.571 120.334 119.800 -0.061 0.000 2.084 257 Q HA -0.205 4.136 4.340 0.000 0.000 0.202 257 Q C 2.472 178.412 176.000 -0.101 0.000 0.978 257 Q CA 1.735 57.459 55.803 -0.131 0.000 0.844 257 Q CB -0.323 28.394 28.738 -0.036 0.000 0.898 257 Q HN 0.594 nan 8.270 nan 0.000 0.426 258 A N 1.011 123.853 122.820 0.037 0.000 1.902 258 A HA -0.107 4.213 4.320 0.000 0.000 0.217 258 A C 2.308 179.928 177.584 0.061 0.000 1.181 258 A CA 1.598 53.700 52.037 0.109 0.000 0.623 258 A CB -1.123 17.922 19.000 0.075 0.000 0.818 258 A HN 0.482 nan 8.150 nan 0.000 0.443 259 G N -0.154 108.650 108.800 0.006 0.000 2.432 259 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 259 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 259 G C 1.507 176.399 174.900 -0.013 0.000 1.135 259 G CA 1.064 46.164 45.100 -0.000 0.000 0.767 259 G HN 0.483 nan 8.290 nan 0.000 0.550 260 I N -0.784 119.736 120.570 -0.083 0.000 2.202 260 I HA -0.143 4.027 4.170 0.000 0.000 0.242 260 I C 2.400 178.522 176.117 0.008 0.000 1.091 260 I CA 1.014 62.252 61.300 -0.103 0.000 1.368 260 I CB -0.231 37.618 38.000 -0.252 0.000 1.058 260 I HN 0.199 nan 8.210 nan 0.000 0.410 261 Y N 0.327 120.664 120.300 0.061 0.000 2.293 261 Y HA -0.153 4.397 4.550 0.000 0.000 0.291 261 Y C 2.566 178.507 175.900 0.069 0.000 1.137 261 Y CA 0.641 58.760 58.100 0.032 0.000 1.202 261 Y CB -0.251 38.151 38.460 -0.097 0.000 0.990 261 Y HN 0.141 nan 8.280 nan 0.000 0.537 262 A N -0.524 122.402 122.820 0.177 0.000 1.975 262 A HA 0.004 4.324 4.320 0.000 0.000 0.215 262 A C 1.222 178.847 177.584 0.069 0.000 1.170 262 A CA 0.532 52.633 52.037 0.106 0.000 0.656 262 A CB -0.715 18.326 19.000 0.069 0.000 0.821 262 A HN 0.156 nan 8.150 nan 0.000 0.449 263 T N 1.320 115.906 114.554 0.053 0.000 2.888 263 T HA 0.248 4.598 4.350 0.000 0.000 0.301 263 T C 0.374 175.080 174.700 0.011 0.000 1.001 263 T CA -0.304 61.805 62.100 0.015 0.000 1.147 263 T CB 0.501 69.366 68.868 -0.005 0.000 0.931 263 T HN 0.461 nan 8.240 nan 0.000 0.541 264 R N 2.413 122.904 120.500 -0.015 0.000 2.623 264 R HA 0.076 4.416 4.340 0.000 0.000 0.271 264 R C 0.074 176.357 176.300 -0.030 0.000 1.043 264 R CA -0.119 55.969 56.100 -0.020 0.000 1.083 264 R CB 0.271 30.547 30.300 -0.041 0.000 0.974 264 R HN 0.635 nan 8.270 nan 0.000 0.436 265 S N 1.837 117.520 115.700 -0.029 0.000 2.558 265 S HA 0.160 4.630 4.470 0.000 0.000 0.293 265 S C 1.098 175.676 174.600 -0.036 0.000 1.292 265 S CA 0.679 58.854 58.200 -0.041 0.000 1.063 265 S CB 1.000 64.175 63.200 -0.041 0.000 0.831 265 S HN 0.915 nan 8.310 nan 0.000 0.499 266 G N 1.949 110.727 108.800 -0.037 0.000 2.179 266 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 266 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 266 G C 0.443 175.325 174.900 -0.031 0.000 0.977 266 G CA 0.084 45.167 45.100 -0.028 0.000 0.641 266 G HN 1.101 nan 8.290 nan 0.000 0.533 267 G N -1.245 107.529 108.800 -0.043 0.000 2.510 267 G HA2 0.625 4.585 3.960 0.000 0.000 0.280 267 G HA3 0.625 4.585 3.960 0.000 0.000 0.280 267 G C -0.281 174.594 174.900 -0.041 0.000 1.386 267 G CA 0.590 45.657 45.100 -0.056 0.000 1.047 267 G HN 0.740 nan 8.290 nan 0.000 0.527 268 T N -0.024 114.503 114.554 -0.044 0.000 2.881 268 T HA 0.418 4.768 4.350 0.000 0.000 0.290 268 T C -1.217 173.466 174.700 -0.028 0.000 1.000 268 T CA -0.289 61.793 62.100 -0.029 0.000 0.978 268 T CB 1.741 70.598 68.868 -0.018 0.000 0.997 268 T HN 0.439 nan 8.240 nan 0.000 0.443 269 L N 4.676 125.885 121.223 -0.024 0.000 2.280 269 L HA 0.696 5.036 4.340 0.000 0.000 0.287 269 L C -0.994 175.865 176.870 -0.018 0.000 1.023 269 L CA -0.472 54.355 54.840 -0.021 0.000 0.819 269 L CB 0.859 42.903 42.059 -0.025 0.000 1.212 269 L HN 0.444 nan 8.230 nan 0.000 0.420 270 V N 6.590 126.496 119.914 -0.015 0.000 2.407 270 V HA 0.366 4.487 4.120 0.000 0.000 0.278 270 V C 0.170 176.259 176.094 -0.007 0.000 1.037 270 V CA -0.523 61.769 62.300 -0.013 0.000 0.900 270 V CB 1.361 33.175 31.823 -0.015 0.000 0.983 270 V HN 0.588 nan 8.190 nan 0.000 0.459 271 L N 5.498 126.718 121.223 -0.004 0.000 2.264 271 L HA 0.386 4.726 4.340 0.000 0.000 0.287 271 L C 0.637 177.512 176.870 0.008 0.000 1.039 271 L CA -0.186 54.654 54.840 -0.001 0.000 0.829 271 L CB 1.234 43.290 42.059 -0.005 0.000 1.211 271 L HN 0.488 nan 8.230 nan 0.000 0.427 272 V N 1.759 121.678 119.914 0.008 0.000 2.690 272 V HA 0.134 4.255 4.120 0.000 0.000 0.240 272 V C 1.464 177.558 176.094 -0.000 0.000 1.078 272 V CA 0.595 62.903 62.300 0.013 0.000 1.102 272 V CB 0.032 31.868 31.823 0.021 0.000 0.800 272 V HN 0.824 nan 8.190 nan 0.000 0.479 273 G N 1.357 110.156 108.800 -0.002 0.000 2.432 273 G HA2 0.338 4.298 3.960 0.000 0.000 0.239 273 G HA3 0.338 4.298 3.960 0.000 0.000 0.239 273 G C -0.430 174.458 174.900 -0.020 0.000 1.291 273 G CA -0.122 44.971 45.100 -0.011 0.000 0.863 273 G HN 0.135 nan 8.290 nan 0.000 0.560 274 L N 2.481 123.683 121.223 -0.036 0.000 2.276 274 L HA 0.468 4.808 4.340 0.000 0.000 0.286 274 L C 1.052 177.894 176.870 -0.047 0.000 1.061 274 L CA 0.154 54.965 54.840 -0.047 0.000 0.807 274 L CB 0.766 42.778 42.059 -0.079 0.000 1.177 274 L HN 0.702 nan 8.230 nan 0.000 0.429 275 G N 2.649 111.426 108.800 -0.038 0.000 3.122 275 G HA2 0.476 4.436 3.960 0.000 0.000 0.180 275 G HA3 0.476 4.436 3.960 0.000 0.000 0.180 275 G C -0.360 174.517 174.900 -0.039 0.000 1.279 275 G CA -0.269 44.809 45.100 -0.036 0.000 0.987 275 G HN 0.536 nan 8.290 nan 0.000 0.589 276 S N -0.299 115.382 115.700 -0.032 0.000 2.624 276 S HA 0.264 4.734 4.470 0.000 0.000 0.263 276 S C 0.402 174.987 174.600 -0.025 0.000 1.287 276 S CA -0.420 57.762 58.200 -0.030 0.000 0.990 276 S CB 1.057 64.242 63.200 -0.025 0.000 0.950 276 S HN 0.547 nan 8.310 nan 0.000 0.561 280 T N 2.662 117.208 114.554 -0.014 0.000 2.749 280 T HA 0.734 5.084 4.350 0.000 0.000 0.287 280 T C 0.135 174.824 174.700 -0.019 0.000 0.970 280 T CA -0.611 61.482 62.100 -0.012 0.000 0.980 280 T CB 0.739 69.605 68.868 -0.004 0.000 0.924 280 T HN 0.781 nan 8.240 nan 0.000 0.456 281 V N 1.431 121.329 119.914 -0.028 0.000 3.159 281 V HA 0.776 4.896 4.120 0.000 0.000 0.308 281 V C -2.683 173.377 176.094 -0.057 0.000 1.190 281 V CA -2.593 59.675 62.300 -0.054 0.000 1.037 281 V CB 2.038 33.821 31.823 -0.067 0.000 1.060 281 V HN 0.571 nan 8.190 nan 0.000 0.437 282 P HA 0.343 nan 4.420 nan 0.000 0.219 282 P C 0.965 178.235 177.300 -0.049 0.000 1.832 282 P CA -0.169 62.885 63.100 -0.076 0.000 1.014 282 P CB 0.748 32.330 31.700 -0.198 0.000 1.939 283 L N 0.973 122.178 121.223 -0.029 0.000 2.043 283 L HA -0.216 4.124 4.340 0.000 0.000 0.212 283 L C 2.237 179.106 176.870 -0.001 0.000 1.075 283 L CA 1.360 56.187 54.840 -0.021 0.000 0.752 283 L CB -0.449 41.601 42.059 -0.016 0.000 0.891 283 L HN 0.204 nan 8.230 nan 0.000 0.432 284 L N -0.485 120.750 121.223 0.020 0.000 2.043 284 L HA -0.313 4.027 4.340 0.000 0.000 0.212 284 L C 2.437 179.331 176.870 0.040 0.000 1.075 284 L CA 2.162 57.020 54.840 0.030 0.000 0.752 284 L CB -0.872 41.214 42.059 0.046 0.000 0.891 284 L HN 0.283 nan 8.230 nan 0.000 0.432 285 H N -0.608 118.452 119.070 -0.016 0.000 2.387 285 H HA -0.081 4.475 4.556 0.000 0.000 0.299 285 H C 2.026 177.339 175.328 -0.026 0.000 1.099 285 H CA 1.917 57.964 56.048 -0.002 0.000 1.315 285 H CB -0.065 29.700 29.762 0.005 0.000 1.380 285 H HN 0.509 nan 8.280 nan 0.000 0.513 286 A N 0.502 123.307 122.820 -0.024 0.000 1.854 286 A HA 0.057 4.377 4.320 0.000 0.000 0.214 286 A C 2.613 180.153 177.584 -0.074 0.000 1.192 286 A CA 1.402 53.401 52.037 -0.064 0.000 0.611 286 A CB -1.338 17.637 19.000 -0.042 0.000 0.832 286 A HN 0.561 nan 8.150 nan 0.000 0.442 287 A N -0.322 122.469 122.820 -0.049 0.000 1.892 287 A HA -0.165 4.155 4.320 0.000 0.000 0.218 287 A C 2.033 179.586 177.584 -0.050 0.000 1.188 287 A CA 1.905 53.918 52.037 -0.040 0.000 0.631 287 A CB -0.640 18.346 19.000 -0.024 0.000 0.822 287 A HN 0.532 nan 8.150 nan 0.000 0.447 288 I N -0.681 119.852 120.570 -0.062 0.000 2.756 288 I HA -0.098 4.072 4.170 0.000 0.000 0.262 288 I C 1.856 177.920 176.117 -0.087 0.000 1.225 288 I CA 0.980 62.241 61.300 -0.065 0.000 1.472 288 I CB -0.171 37.795 38.000 -0.057 0.000 1.094 288 I HN 0.227 nan 8.210 nan 0.000 0.454 289 R N 0.151 120.578 120.500 -0.121 0.000 2.509 289 R HA 0.219 4.559 4.340 0.000 0.000 0.300 289 R C -0.147 176.107 176.300 -0.076 0.000 0.985 289 R CA -0.025 56.006 56.100 -0.115 0.000 1.092 289 R CB 0.138 30.329 30.300 -0.181 0.000 1.237 289 R HN 0.270 nan 8.270 nan 0.000 0.546 290 E N 0.502 120.665 120.200 -0.061 0.000 2.360 290 E HA -0.168 4.182 4.350 0.000 0.000 0.238 290 E C -0.854 175.721 176.600 -0.041 0.000 1.186 290 E CA 0.351 56.726 56.400 -0.042 0.000 0.719 290 E CB -1.162 28.520 29.700 -0.031 0.000 1.236 290 E HN 0.039 nan 8.360 nan 0.000 0.386 291 V N 2.051 121.935 119.914 -0.050 0.000 2.368 291 V HA 0.066 4.186 4.120 0.000 0.000 0.266 291 V C 0.552 176.626 176.094 -0.034 0.000 1.045 291 V CA -0.267 62.008 62.300 -0.042 0.000 0.899 291 V CB 1.142 32.939 31.823 -0.043 0.000 1.006 291 V HN 0.140 nan 8.190 nan 0.000 0.470 292 D N 4.758 125.142 120.400 -0.027 0.000 2.372 292 D HA 0.361 5.001 4.640 0.000 0.000 0.243 292 D C -0.059 176.228 176.300 -0.022 0.000 1.121 292 D CA 0.184 54.171 54.000 -0.021 0.000 0.898 292 D CB 1.683 42.474 40.800 -0.015 0.000 1.202 292 D HN 0.341 nan 8.370 nan 0.000 0.428 293 I N 2.182 122.741 120.570 -0.020 0.000 2.390 293 I HA 0.192 4.362 4.170 0.000 0.000 0.283 293 I C 0.117 176.225 176.117 -0.014 0.000 1.016 293 I CA -0.521 60.767 61.300 -0.020 0.000 1.151 293 I CB 0.760 38.746 38.000 -0.023 0.000 1.293 293 I HN -0.079 nan 8.210 nan 0.000 0.458 294 K N 4.658 125.050 120.400 -0.014 0.000 2.345 294 K HA 0.598 4.918 4.320 0.000 0.000 0.255 294 K C 0.087 176.684 176.600 -0.007 0.000 0.934 294 K CA -0.614 55.666 56.287 -0.011 0.000 0.801 294 K CB 2.597 35.086 32.500 -0.017 0.000 1.137 294 K HN 0.665 nan 8.250 nan 0.000 0.424 295 G N 0.965 109.768 108.800 0.005 0.000 2.528 295 G HA2 0.491 4.452 3.960 0.000 0.000 0.289 295 G HA3 0.491 4.452 3.960 0.000 0.000 0.289 295 G C -0.928 173.999 174.900 0.045 0.000 1.192 295 G CA -0.441 44.672 45.100 0.021 0.000 0.921 295 G HN 0.316 nan 8.290 nan 0.000 0.512 296 V N 0.192 120.152 119.914 0.077 0.000 2.588 296 V HA 0.515 4.635 4.120 0.000 0.000 0.304 296 V C -1.444 174.757 176.094 0.178 0.000 1.042 296 V CA -0.576 61.811 62.300 0.144 0.000 0.877 296 V CB 1.837 33.732 31.823 0.120 0.000 0.996 296 V HN 0.627 nan 8.190 nan 0.000 0.425 297 F N 6.568 126.527 119.950 0.015 0.000 2.564 297 F HA 0.625 5.152 4.527 0.000 0.000 0.368 297 F C 0.814 176.453 175.800 -0.268 0.000 1.127 297 F CA -0.648 57.269 58.000 -0.139 0.000 1.170 297 F CB -0.111 38.795 39.000 -0.157 0.000 1.397 297 F HN 0.681 nan 8.300 nan 0.000 0.493 298 R N 1.695 121.779 120.500 -0.694 0.000 3.956 298 R HA -0.315 4.025 4.340 0.000 0.000 0.281 298 R C -1.159 174.706 176.300 -0.726 0.000 0.339 298 R CA 2.343 57.876 56.100 -0.946 0.000 1.009 298 R CB -1.404 28.006 30.300 -1.483 0.000 0.951 298 R HN 0.714 nan 8.270 nan 0.000 0.579 299 Y N -2.105 117.969 120.300 -0.378 0.000 2.810 299 Y HA 0.542 5.092 4.550 0.000 0.000 0.355 299 Y C -1.171 174.475 175.900 -0.424 0.000 1.211 299 Y CA -1.445 56.296 58.100 -0.600 0.000 1.112 299 Y CB 0.716 39.143 38.460 -0.055 0.000 1.383 299 Y HN 0.898 nan 8.280 nan 0.000 0.458 300 C N -0.062 119.168 119.300 -0.117 0.000 3.090 300 C HA 0.682 5.142 4.460 0.000 0.000 0.347 300 C C -0.656 174.420 174.990 0.144 0.000 1.147 300 C CA -0.911 57.993 59.018 -0.191 0.000 1.305 300 C CB 1.219 28.553 27.740 -0.675 0.000 1.692 300 C HN 1.143 nan 8.230 nan 0.000 0.506 301 N N 1.225 120.155 118.700 0.384 0.000 2.738 301 N HA -0.171 4.569 4.740 0.000 0.000 0.249 301 N C 0.729 176.389 175.510 0.251 0.000 1.047 301 N CA 1.484 54.746 53.050 0.354 0.000 0.707 301 N CB -1.311 37.336 38.487 0.267 0.000 0.937 301 N HN 1.192 nan 8.380 nan 0.000 0.545 302 T N -5.900 108.825 114.554 0.285 0.000 2.971 302 T HA 0.083 4.433 4.350 0.000 0.000 0.252 302 T C 1.493 176.163 174.700 -0.050 0.000 1.022 302 T CA -0.337 61.822 62.100 0.098 0.000 0.980 302 T CB -0.006 68.860 68.868 -0.003 0.000 1.044 302 T HN 0.359 nan 8.240 nan 0.000 0.501 303 W N 2.225 123.353 121.300 -0.286 0.000 2.354 303 W HA 0.031 4.691 4.660 0.000 0.000 0.315 303 W C -1.149 175.116 176.519 -0.424 0.000 1.206 303 W CA 1.164 58.198 57.345 -0.519 0.000 1.290 303 W CB -1.277 27.468 29.460 -1.191 0.000 1.152 303 W HN 0.303 nan 8.180 nan 0.000 0.489 304 P HA -0.163 nan 4.420 nan 0.000 0.216 304 P C 1.805 179.077 177.300 -0.047 0.000 1.150 304 P CA 1.575 64.650 63.100 -0.042 0.000 0.837 304 P CB -0.220 31.514 31.700 0.056 0.000 0.786 305 V N 0.037 119.921 119.914 -0.050 0.000 2.307 305 V HA -0.244 3.876 4.120 0.000 0.000 0.245 305 V C 2.429 178.462 176.094 -0.101 0.000 1.045 305 V CA 2.243 64.512 62.300 -0.052 0.000 1.024 305 V CB -1.616 30.189 31.823 -0.029 0.000 0.651 305 V HN 0.088 nan 8.190 nan 0.000 0.449 306 A N -0.170 122.542 122.820 -0.181 0.000 1.908 306 A HA -0.210 4.110 4.320 0.000 0.000 0.218 306 A C 2.167 179.640 177.584 -0.184 0.000 1.181 306 A CA 2.057 53.953 52.037 -0.236 0.000 0.627 306 A CB -0.585 18.154 19.000 -0.435 0.000 0.818 306 A HN 0.509 nan 8.150 nan 0.000 0.445 307 I N -0.127 120.342 120.570 -0.168 0.000 2.226 307 I HA -0.168 4.003 4.170 0.000 0.000 0.245 307 I C 1.446 177.524 176.117 -0.066 0.000 1.100 307 I CA 0.411 61.651 61.300 -0.099 0.000 1.374 307 I CB -0.343 37.630 38.000 -0.044 0.000 1.057 307 I HN 0.169 nan 8.210 nan 0.000 0.413 311 A N 0.666 123.456 122.820 -0.050 0.000 1.972 311 A HA -0.141 4.179 4.320 0.000 0.000 0.219 311 A C 2.099 179.663 177.584 -0.033 0.000 1.169 311 A CA 2.145 54.158 52.037 -0.040 0.000 0.635 311 A CB -0.447 18.533 19.000 -0.034 0.000 0.810 311 A HN 0.528 nan 8.150 nan 0.000 0.446 312 S N -1.739 113.942 115.700 -0.032 0.000 2.575 312 S HA 0.142 4.612 4.470 0.000 0.000 0.215 312 S C 0.453 175.037 174.600 -0.027 0.000 0.966 312 S CA 0.417 58.601 58.200 -0.026 0.000 0.911 312 S CB 0.033 63.219 63.200 -0.024 0.000 0.780 312 S HN 0.389 nan 8.310 nan 0.000 0.514 313 K N 0.560 120.941 120.400 -0.031 0.000 3.117 313 K HA -0.122 4.198 4.320 0.000 0.000 0.269 313 K C 0.467 177.050 176.600 -0.028 0.000 1.098 313 K CA 0.856 57.125 56.287 -0.030 0.000 0.785 313 K CB -2.832 29.652 32.500 -0.025 0.000 1.242 313 K HN 0.517 nan 8.250 nan 0.000 0.491 314 S N -0.607 115.075 115.700 -0.031 0.000 2.501 314 S HA 0.080 4.550 4.470 0.000 0.000 0.220 314 S C 0.811 175.393 174.600 -0.031 0.000 0.997 314 S CA 0.458 58.641 58.200 -0.029 0.000 0.919 314 S CB 0.699 63.881 63.200 -0.030 0.000 0.778 314 S HN 0.314 nan 8.310 nan 0.000 0.523 315 V N 1.782 121.675 119.914 -0.036 0.000 2.971 315 V HA 0.620 4.740 4.120 0.000 0.000 0.309 315 V C -2.024 174.048 176.094 -0.037 0.000 1.130 315 V CA -1.037 61.241 62.300 -0.037 0.000 0.964 315 V CB 2.368 34.163 31.823 -0.046 0.000 1.029 315 V HN 0.147 nan 8.190 nan 0.000 0.427 316 N N 3.637 122.319 118.700 -0.031 0.000 2.569 316 N HA 0.344 5.084 4.740 0.000 0.000 0.254 316 N C 0.186 175.679 175.510 -0.027 0.000 1.004 316 N CA 0.072 53.105 53.050 -0.028 0.000 0.904 316 N CB 1.727 40.200 38.487 -0.022 0.000 1.165 316 N HN 0.620 nan 8.380 nan 0.000 0.513 317 V N 1.121 121.016 119.914 -0.031 0.000 3.650 317 V HA 0.192 4.312 4.120 0.000 0.000 0.271 317 V C 1.679 177.762 176.094 -0.018 0.000 1.281 317 V CA 0.511 62.795 62.300 -0.028 0.000 1.120 317 V CB -0.438 31.361 31.823 -0.039 0.000 0.856 317 V HN 0.396 nan 8.190 nan 0.000 0.443 318 K N 1.304 121.694 120.400 -0.017 0.000 2.074 318 K HA -0.098 4.222 4.320 0.000 0.000 0.209 318 K C -0.198 176.397 176.600 -0.008 0.000 1.048 318 K CA 2.113 58.394 56.287 -0.010 0.000 0.926 318 K CB -1.461 31.032 32.500 -0.012 0.000 0.713 318 K HN 0.467 nan 8.250 nan 0.000 0.444 319 P HA -0.129 nan 4.420 nan 0.000 0.223 319 P C 0.822 178.119 177.300 -0.005 0.000 1.144 319 P CA 1.006 64.101 63.100 -0.009 0.000 0.783 319 P CB 0.028 31.721 31.700 -0.010 0.000 0.771 320 L N -2.023 119.198 121.223 -0.003 0.000 2.291 320 L HA -0.019 4.321 4.340 0.000 0.000 0.214 320 L C 0.663 177.541 176.870 0.013 0.000 1.120 320 L CA 0.347 55.189 54.840 0.003 0.000 0.799 320 L CB -0.471 41.590 42.059 0.003 0.000 0.925 320 L HN -0.207 nan 8.230 nan 0.000 0.446 321 V N 0.810 120.732 119.914 0.014 0.000 2.427 321 V HA 0.009 4.129 4.120 0.000 0.000 0.268 321 V C 1.339 177.444 176.094 0.018 0.000 1.046 321 V CA 0.612 62.927 62.300 0.025 0.000 0.970 321 V CB 0.933 32.769 31.823 0.022 0.000 1.001 321 V HN 0.393 nan 8.190 nan 0.000 0.476 322 T N 0.504 115.084 114.554 0.044 0.000 2.990 322 T HA 0.249 4.599 4.350 0.000 0.000 0.250 322 T C 0.361 175.101 174.700 0.066 0.000 1.041 322 T CA 0.201 62.329 62.100 0.047 0.000 1.010 322 T CB 0.075 68.982 68.868 0.064 0.000 1.003 322 T HN 0.647 nan 8.240 nan 0.000 0.499 323 H N 0.701 119.768 119.070 -0.004 0.000 3.064 323 H HA 0.639 5.195 4.556 0.000 0.000 0.352 323 H C -1.279 174.020 175.328 -0.049 0.000 1.260 323 H CA -1.070 54.936 56.048 -0.070 0.000 1.160 323 H CB 1.677 31.430 29.762 -0.015 0.000 1.879 323 H HN 0.326 nan 8.280 nan 0.000 0.544 324 R N 2.387 122.812 120.500 -0.126 0.000 2.564 324 R HA 0.575 4.915 4.340 0.000 0.000 0.284 324 R C -2.002 174.217 176.300 -0.135 0.000 1.031 324 R CA -0.759 55.333 56.100 -0.014 0.000 0.904 324 R CB 1.406 31.683 30.300 -0.038 0.000 1.199 324 R HN 0.187 nan 8.270 nan 0.000 0.443 325 F N 1.961 121.962 119.950 0.085 0.000 2.588 325 F HA 0.587 5.114 4.527 0.000 0.000 0.314 325 F C -2.182 173.624 175.800 0.009 0.000 1.069 325 F CA -2.543 55.495 58.000 0.064 0.000 0.931 325 F CB 2.376 41.420 39.000 0.074 0.000 1.260 325 F HN 0.404 nan 8.300 nan 0.000 0.465 326 P HA 0.062 nan 4.420 nan 0.000 0.274 326 P C 0.780 178.113 177.300 0.055 0.000 1.237 326 P CA -0.297 62.842 63.100 0.065 0.000 0.793 326 P CB 1.320 33.041 31.700 0.035 0.000 0.977 327 L N 2.624 123.840 121.223 -0.011 0.000 2.051 327 L HA -0.243 4.097 4.340 0.000 0.000 0.214 327 L C 1.974 178.816 176.870 -0.046 0.000 1.076 327 L CA 2.172 56.989 54.840 -0.038 0.000 0.758 327 L CB -1.481 40.534 42.059 -0.072 0.000 0.890 327 L HN 0.310 nan 8.230 nan 0.000 0.433 328 E N -0.292 119.889 120.200 -0.032 0.000 2.265 328 E HA -0.167 4.183 4.350 0.000 0.000 0.196 328 E C 1.313 177.889 176.600 -0.040 0.000 0.996 328 E CA 1.089 57.468 56.400 -0.036 0.000 0.832 328 E CB -0.145 29.544 29.700 -0.019 0.000 0.756 328 E HN 0.491 nan 8.360 nan 0.000 0.491 329 K N -0.081 120.311 120.400 -0.012 0.000 2.570 329 K HA 0.312 4.633 4.320 0.000 0.000 0.210 329 K C 1.224 177.723 176.600 -0.169 0.000 1.048 329 K CA 0.184 56.452 56.287 -0.032 0.000 1.167 329 K CB 0.767 33.342 32.500 0.126 0.000 0.892 329 K HN 0.047 nan 8.250 nan 0.000 0.480 330 A N 0.983 123.701 122.820 -0.169 0.000 1.917 330 A HA -0.191 4.129 4.320 0.000 0.000 0.219 330 A C 1.908 179.294 177.584 -0.329 0.000 1.182 330 A CA 1.405 53.307 52.037 -0.225 0.000 0.633 330 A CB -0.279 18.561 19.000 -0.268 0.000 0.819 330 A HN 0.234 nan 8.150 nan 0.000 0.448 331 L N -0.424 120.589 121.223 -0.349 0.000 2.042 331 L HA -0.181 4.159 4.340 0.000 0.000 0.210 331 L C 2.411 179.121 176.870 -0.266 0.000 1.076 331 L CA 2.251 56.868 54.840 -0.372 0.000 0.749 331 L CB -0.692 41.209 42.059 -0.263 0.000 0.893 331 L HN 0.405 nan 8.230 nan 0.000 0.432 332 E N -0.822 119.223 120.200 -0.258 0.000 2.150 332 E HA -0.129 4.221 4.350 0.000 0.000 0.193 332 E C 2.274 178.569 176.600 -0.509 0.000 0.985 332 E CA 1.105 57.344 56.400 -0.267 0.000 0.814 332 E CB -0.361 29.231 29.700 -0.180 0.000 0.752 332 E HN 0.478 nan 8.360 nan 0.000 0.466 333 A N 0.086 122.426 122.820 -0.801 0.000 1.898 333 A HA -0.127 4.193 4.320 0.000 0.000 0.216 333 A C 1.782 179.236 177.584 -0.215 0.000 1.181 333 A CA 0.982 52.460 52.037 -0.931 0.000 0.620 333 A CB -0.610 17.955 19.000 -0.724 0.000 0.819 333 A HN 0.204 nan 8.150 nan 0.000 0.442 334 F N 0.508 120.240 119.950 -0.363 0.000 2.234 334 F HA -0.049 4.478 4.527 0.000 0.000 0.299 334 F C 2.433 178.241 175.800 0.012 0.000 1.087 334 F CA 1.288 59.140 58.000 -0.247 0.000 1.340 334 F CB -0.121 38.460 39.000 -0.699 0.000 1.031 334 F HN 0.234 nan 8.300 nan 0.000 0.500 335 E N -0.598 119.684 120.200 0.137 0.000 2.152 335 E HA -0.103 4.247 4.350 0.000 0.000 0.192 335 E C 2.187 178.876 176.600 0.148 0.000 0.983 335 E CA 1.392 57.921 56.400 0.215 0.000 0.818 335 E CB -0.606 29.172 29.700 0.130 0.000 0.758 335 E HN 0.308 nan 8.360 nan 0.000 0.467 336 T N 1.088 115.677 114.554 0.058 0.000 2.821 336 T HA -0.098 4.252 4.350 0.000 0.000 0.267 336 T C 1.566 176.317 174.700 0.086 0.000 1.046 336 T CA 0.692 62.819 62.100 0.045 0.000 1.139 336 T CB -0.354 68.520 68.868 0.010 0.000 0.871 336 T HN 0.155 nan 8.240 nan 0.000 0.454 337 F N 2.033 121.970 119.950 -0.021 0.000 2.095 337 F HA -0.104 4.423 4.527 0.000 0.000 0.298 337 F C 2.269 178.088 175.800 0.031 0.000 1.104 337 F CA 1.403 59.389 58.000 -0.023 0.000 1.232 337 F CB -0.085 38.844 39.000 -0.117 0.000 0.987 337 F HN -0.043 nan 8.300 nan 0.000 0.475 338 K N -0.002 120.638 120.400 0.400 0.000 2.152 338 K HA -0.179 4.141 4.320 0.000 0.000 0.206 338 K C 1.711 178.377 176.600 0.111 0.000 1.048 338 K CA 1.182 57.640 56.287 0.286 0.000 0.933 338 K CB -0.138 32.529 32.500 0.279 0.000 0.721 338 K HN 0.109 nan 8.250 nan 0.000 0.447 339 K N -0.234 120.210 120.400 0.074 0.000 2.585 339 K HA -0.065 4.256 4.320 0.000 0.000 0.194 339 K C 1.328 177.916 176.600 -0.019 0.000 1.037 339 K CA 0.981 57.284 56.287 0.027 0.000 0.964 339 K CB -0.408 32.107 32.500 0.025 0.000 0.787 339 K HN 0.464 nan 8.250 nan 0.000 0.488 340 G N 1.221 109.977 108.800 -0.074 0.000 2.205 340 G HA2 -0.298 3.662 3.960 0.000 0.000 0.269 340 G HA3 -0.298 3.662 3.960 0.000 0.000 0.269 340 G C 0.058 174.883 174.900 -0.124 0.000 0.977 340 G CA 0.586 45.605 45.100 -0.136 0.000 0.652 340 G HN 0.313 nan 8.290 nan 0.000 0.539 341 L N 0.935 122.108 121.223 -0.084 0.000 2.334 341 L HA 0.702 5.043 4.340 0.000 0.000 0.277 341 L C 0.992 177.825 176.870 -0.062 0.000 1.075 341 L CA 1.366 56.174 54.840 -0.054 0.000 0.804 341 L CB 1.057 43.105 42.059 -0.017 0.000 1.174 341 L HN 1.734 nan 8.230 nan 0.000 0.438 342 G N 2.936 111.711 108.800 -0.042 0.000 2.685 342 G HA2 -0.091 3.869 3.960 0.000 0.000 0.387 342 G HA3 -0.091 3.869 3.960 0.000 0.000 0.387 342 G C -0.806 174.052 174.900 -0.068 0.000 1.324 342 G CA -0.079 45.008 45.100 -0.021 0.000 0.878 342 G HN 0.921 nan 8.290 nan 0.000 0.527 343 L N -0.824 120.375 121.223 -0.039 0.000 3.785 343 L HA 0.782 5.123 4.340 0.000 0.000 0.203 343 L C 0.685 177.543 176.870 -0.020 0.000 1.234 343 L CA 0.814 55.621 54.840 -0.054 0.000 1.539 343 L CB -0.208 41.838 42.059 -0.020 0.000 1.841 343 L HN 0.834 nan 8.230 nan 0.000 0.835 344 K N 1.141 121.559 120.400 0.031 0.000 2.258 344 K HA 0.540 4.861 4.320 0.000 0.000 0.284 344 K C -0.795 175.871 176.600 0.110 0.000 1.051 344 K CA 0.197 56.527 56.287 0.072 0.000 0.923 344 K CB 0.137 32.671 32.500 0.056 0.000 1.046 344 K HN 0.341 nan 8.250 nan 0.000 0.474 348 K N 1.908 122.299 120.400 -0.015 0.000 2.292 348 K HA 0.350 4.670 4.320 0.000 0.000 0.270 348 K C 0.175 176.671 176.600 -0.173 0.000 1.062 348 K CA -0.428 55.777 56.287 -0.136 0.000 0.916 348 K CB 1.455 33.875 32.500 -0.134 0.000 1.166 348 K HN 0.646 nan 8.250 nan 0.000 0.458 349 C N 0.524 119.686 119.300 -0.231 0.000 2.696 349 C HA 0.073 4.533 4.460 0.000 0.000 0.264 349 C C 0.759 175.593 174.990 -0.259 0.000 1.288 349 C CA -0.183 58.707 59.018 -0.214 0.000 1.717 349 C CB -0.397 27.225 27.740 -0.196 0.000 1.893 349 C HN 0.644 nan 8.230 nan 0.000 0.577 350 D N 0.880 121.070 120.400 -0.349 0.000 2.427 350 D HA 0.231 4.872 4.640 0.000 0.000 0.226 350 D C -1.808 174.356 176.300 -0.226 0.000 1.076 350 D CA -1.878 51.937 54.000 -0.309 0.000 0.849 350 D CB 1.435 42.004 40.800 -0.386 0.000 1.052 350 D HN 0.023 nan 8.370 nan 0.000 0.515 351 P HA -0.132 nan 4.420 nan 0.000 0.219 351 P C 1.263 178.522 177.300 -0.069 0.000 1.146 351 P CA 0.948 63.994 63.100 -0.090 0.000 0.808 351 P CB 0.235 31.903 31.700 -0.054 0.000 0.779 352 S N -2.468 113.194 115.700 -0.062 0.000 2.522 352 S HA -0.038 4.432 4.470 0.000 0.000 0.227 352 S C 0.605 175.193 174.600 -0.020 0.000 0.986 352 S CA 0.535 58.719 58.200 -0.026 0.000 0.929 352 S CB -0.524 62.676 63.200 -0.001 0.000 0.769 352 S HN 0.023 nan 8.310 nan 0.000 0.529 353 D N 0.033 120.394 120.400 -0.066 0.000 2.365 353 D HA 0.239 4.879 4.640 0.000 0.000 0.235 353 D C -0.206 176.010 176.300 -0.140 0.000 1.368 353 D CA -0.246 53.742 54.000 -0.020 0.000 1.001 353 D CB 1.153 42.021 40.800 0.113 0.000 1.364 353 D HN -0.077 nan 8.370 nan 0.000 0.577 354 Q N 1.756 121.509 119.800 -0.078 0.000 2.247 354 Q HA 0.224 4.564 4.340 0.000 0.000 0.204 354 Q C -0.202 175.791 176.000 -0.012 0.000 0.872 354 Q CA -0.011 55.732 55.803 -0.102 0.000 0.951 354 Q CB 0.146 28.842 28.738 -0.069 0.000 1.099 354 Q HN 0.523 nan 8.270 nan 0.000 0.501 355 N N 1.330 120.075 118.700 0.074 0.000 2.408 355 N HA 0.174 4.914 4.740 0.000 0.000 0.260 355 N C -2.464 173.165 175.510 0.197 0.000 1.242 355 N CA -1.308 51.809 53.050 0.111 0.000 0.959 355 N CB 0.367 38.921 38.487 0.113 0.000 1.201 355 N HN -0.101 nan 8.380 nan 0.000 0.511 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.193 63.100 0.155 0.000 0.800 356 P CB 0.000 31.747 31.700 0.077 0.000 0.726