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 2gre_1_L DATA FIRST_RESID 3 DATA SEQUENCE HHTKETXELI KELVSIPSPS GNTAKIINFI ENYVSEWNVE TKRNNKGALI DATA SEQUENCE LTVKGKNDAQ HRLLTAHVDT LGAXVKEIKP DGRLSLSXIG GFRWNSVEGE DATA SEQUENCE YCEIETSSGK TYTGTILXXX XXXXXXXXXX XXXXXXKNIE VRIDERVFSA DATA SEQUENCE DEVRELGIEV GDFVSFDPRV QITESGYIKS RHLDDKVSVA ILLKLIKRLQ DATA SEQUENCE DENVTLPYTT HFLISNNEXX XXXXXSNIPE ETVEYLAVDX GALGDGXXXD DATA SEQUENCE EYTVSICAKD SSGPYHYALR KHLVELAKTN HIEYKVDIYP YYXXXXXXXX DATA SEQUENCE RAGFDVKHAL IGAGIDSSHA FERTHESSIA HTEALVYAYV XSNLIE 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.370 175.328 0.069 0.000 0.993 3 H CA 0.000 56.065 56.048 0.027 0.000 1.023 3 H CB 0.000 29.774 29.762 0.020 0.000 1.292 4 H N 1.433 120.481 119.070 -0.036 0.000 2.276 4 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 4 H C 2.364 177.675 175.328 -0.027 0.000 1.073 4 H CA 2.935 58.964 56.048 -0.033 0.000 1.311 4 H CB -0.112 29.623 29.762 -0.045 0.000 1.379 4 H HN 0.580 nan 8.280 nan 0.000 0.494 5 T N 0.316 115.025 114.554 0.258 0.000 2.795 5 T HA -0.319 4.031 4.350 -0.000 0.000 0.266 5 T C 1.779 176.520 174.700 0.069 0.000 1.056 5 T CA 1.836 64.004 62.100 0.113 0.000 1.141 5 T CB -0.367 68.489 68.868 -0.021 0.000 0.840 5 T HN 0.350 nan 8.240 nan 0.000 0.493 6 K N 1.572 122.004 120.400 0.053 0.000 2.009 6 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 6 K C 2.219 178.839 176.600 0.032 0.000 1.049 6 K CA 1.821 58.123 56.287 0.025 0.000 0.929 6 K CB -0.338 32.172 32.500 0.016 0.000 0.714 6 K HN 0.438 nan 8.250 nan 0.000 0.440 7 E N -0.142 120.077 120.200 0.030 0.000 2.216 7 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 7 E C 0.059 176.688 176.600 0.050 0.000 0.988 7 E CA 0.546 56.960 56.400 0.022 0.000 0.834 7 E CB 0.138 29.822 29.700 -0.027 0.000 0.772 7 E HN 0.370 nan 8.360 nan 0.000 0.479 11 L N 2.148 123.408 121.223 0.061 0.000 2.131 11 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 11 L C 1.913 178.769 176.870 -0.023 0.000 1.092 11 L CA 1.641 56.507 54.840 0.042 0.000 0.759 11 L CB -0.154 41.930 42.059 0.041 0.000 0.903 11 L HN 0.220 nan 8.230 nan 0.000 0.435 12 I N -0.481 120.080 120.570 -0.015 0.000 2.202 12 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 12 I C 2.549 178.644 176.117 -0.037 0.000 1.091 12 I CA 1.555 62.836 61.300 -0.032 0.000 1.368 12 I CB -0.411 37.580 38.000 -0.014 0.000 1.058 12 I HN 0.274 nan 8.210 nan 0.000 0.410 13 K N 1.297 121.688 120.400 -0.015 0.000 2.059 13 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 13 K C 1.956 178.530 176.600 -0.043 0.000 1.050 13 K CA 1.881 58.161 56.287 -0.013 0.000 0.927 13 K CB -0.064 32.441 32.500 0.008 0.000 0.714 13 K HN 0.346 nan 8.250 nan 0.000 0.447 14 E N 0.291 120.460 120.200 -0.053 0.000 2.077 14 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 14 E C 2.122 178.563 176.600 -0.264 0.000 0.989 14 E CA 1.342 57.670 56.400 -0.120 0.000 0.800 14 E CB -0.085 29.582 29.700 -0.055 0.000 0.746 14 E HN 0.363 nan 8.360 nan 0.000 0.452 15 L N 0.520 121.598 121.223 -0.242 0.000 2.109 15 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 15 L C 2.454 179.200 176.870 -0.206 0.000 1.086 15 L CA 0.409 55.075 54.840 -0.290 0.000 0.760 15 L CB -0.251 41.679 42.059 -0.215 0.000 0.910 15 L HN 0.002 nan 8.230 nan 0.000 0.437 16 V N -0.889 118.950 119.914 -0.125 0.000 2.594 16 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 16 V C 2.310 178.368 176.094 -0.060 0.000 1.069 16 V CA 1.804 64.066 62.300 -0.063 0.000 1.082 16 V CB -0.248 31.574 31.823 -0.002 0.000 0.680 16 V HN 0.362 nan 8.190 nan 0.000 0.469 17 S N -0.731 114.915 115.700 -0.091 0.000 2.603 17 S HA 0.264 4.734 4.470 -0.000 0.000 0.220 17 S C 0.734 175.267 174.600 -0.111 0.000 0.967 17 S CA 0.254 58.410 58.200 -0.073 0.000 0.920 17 S CB -0.166 62.995 63.200 -0.066 0.000 0.773 17 S HN 0.433 nan 8.310 nan 0.000 0.529 18 I N 3.307 123.771 120.570 -0.177 0.000 2.297 18 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 18 I C -2.678 173.343 176.117 -0.161 0.000 1.033 18 I CA -2.619 58.571 61.300 -0.184 0.000 1.253 18 I CB 1.110 38.943 38.000 -0.279 0.000 1.396 18 I HN -0.190 nan 8.210 nan 0.000 0.476 19 P HA -0.008 nan 4.420 nan 0.000 0.263 19 P C -0.378 176.816 177.300 -0.177 0.000 1.195 19 P CA 0.095 63.109 63.100 -0.144 0.000 0.762 19 P CB 0.429 32.077 31.700 -0.087 0.000 0.799 20 S N 3.122 118.688 115.700 -0.223 0.000 2.235 20 S HA 0.374 4.844 4.470 -0.000 0.000 0.152 20 S C -2.713 171.768 174.600 -0.198 0.000 1.649 20 S CA -1.598 56.480 58.200 -0.203 0.000 1.277 20 S CB 0.379 63.478 63.200 -0.168 0.000 1.299 20 S HN 0.177 nan 8.310 nan 0.000 0.388 21 P HA 0.241 nan 4.420 nan 0.000 0.275 21 P C 0.006 177.279 177.300 -0.046 0.000 1.228 21 P CA 0.010 63.053 63.100 -0.095 0.000 0.786 21 P CB 0.741 32.438 31.700 -0.005 0.000 0.927 22 S N 1.318 117.028 115.700 0.016 0.000 2.642 22 S HA 0.214 4.684 4.470 -0.000 0.000 0.308 22 S C 1.600 176.281 174.600 0.136 0.000 1.255 22 S CA 1.552 59.779 58.200 0.046 0.000 1.057 22 S CB -0.891 62.344 63.200 0.058 0.000 0.785 22 S HN 0.921 nan 8.310 nan 0.000 0.500 23 G N 3.028 111.862 108.800 0.057 0.000 2.254 23 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 23 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 23 G C 0.025 174.783 174.900 -0.237 0.000 1.003 23 G CA 0.088 45.266 45.100 0.130 0.000 0.622 23 G HN 0.707 nan 8.290 nan 0.000 0.507 24 N N 0.603 118.972 118.700 -0.550 0.000 2.725 24 N HA 0.453 5.193 4.740 -0.000 0.000 0.248 24 N C 0.757 176.037 175.510 -0.384 0.000 1.402 24 N CA 0.593 53.190 53.050 -0.754 0.000 0.766 24 N CB 0.581 38.071 38.487 -1.662 0.000 1.223 24 N HN 0.371 nan 8.380 nan 0.000 0.515 25 T N -2.426 111.992 114.554 -0.227 0.000 3.043 25 T HA 0.346 4.696 4.350 -0.000 0.000 0.272 25 T C 1.603 176.244 174.700 -0.098 0.000 0.990 25 T CA 0.322 62.336 62.100 -0.142 0.000 0.897 25 T CB 0.416 69.229 68.868 -0.092 0.000 1.111 25 T HN 0.161 nan 8.240 nan 0.000 0.529 26 A N 3.352 126.113 122.820 -0.098 0.000 1.863 26 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 26 A C 2.315 179.875 177.584 -0.039 0.000 1.233 26 A CA 2.171 54.173 52.037 -0.059 0.000 0.655 26 A CB -0.875 18.090 19.000 -0.058 0.000 0.839 26 A HN 0.496 nan 8.150 nan 0.000 0.454 27 K N -1.171 119.200 120.400 -0.048 0.000 2.015 27 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 27 K C 1.985 178.592 176.600 0.011 0.000 1.052 27 K CA 1.703 57.979 56.287 -0.018 0.000 0.937 27 K CB -0.457 32.020 32.500 -0.038 0.000 0.719 27 K HN 0.478 nan 8.250 nan 0.000 0.446 28 I N 1.707 122.256 120.570 -0.035 0.000 2.163 28 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 28 I C 2.158 178.300 176.117 0.042 0.000 1.085 28 I CA 1.365 62.646 61.300 -0.032 0.000 1.347 28 I CB -0.573 37.364 38.000 -0.105 0.000 1.044 28 I HN 0.188 nan 8.210 nan 0.000 0.408 29 I N 0.801 121.377 120.570 0.009 0.000 2.091 29 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 29 I C 2.201 178.338 176.117 0.034 0.000 1.061 29 I CA 1.533 62.843 61.300 0.016 0.000 1.317 29 I CB -1.790 36.208 38.000 -0.004 0.000 1.031 29 I HN 0.292 nan 8.210 nan 0.000 0.401 30 N N 0.700 119.419 118.700 0.032 0.000 2.055 30 N HA -0.310 4.430 4.740 -0.000 0.000 0.200 30 N C 1.824 177.369 175.510 0.059 0.000 1.037 30 N CA 2.236 55.306 53.050 0.033 0.000 0.881 30 N CB -0.604 37.904 38.487 0.036 0.000 1.075 30 N HN 0.265 nan 8.380 nan 0.000 0.470 31 F N 1.105 121.031 119.950 -0.041 0.000 2.063 31 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 31 F C 1.960 177.743 175.800 -0.027 0.000 1.105 31 F CA 1.657 59.639 58.000 -0.028 0.000 1.215 31 F CB -0.351 38.627 39.000 -0.038 0.000 0.972 31 F HN 0.133 nan 8.300 nan 0.000 0.483 32 I N 0.038 120.712 120.570 0.174 0.000 2.179 32 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 32 I C 2.340 178.403 176.117 -0.090 0.000 1.088 32 I CA 1.638 62.956 61.300 0.029 0.000 1.357 32 I CB -0.851 37.156 38.000 0.011 0.000 1.051 32 I HN 0.220 nan 8.210 nan 0.000 0.409 33 E N 1.100 121.256 120.200 -0.074 0.000 2.086 33 E HA -0.293 4.057 4.350 -0.000 0.000 0.205 33 E C 1.911 178.414 176.600 -0.162 0.000 1.027 33 E CA 1.917 58.255 56.400 -0.103 0.000 0.830 33 E CB -0.435 29.225 29.700 -0.067 0.000 0.751 33 E HN 0.500 nan 8.360 nan 0.000 0.456 34 N N 0.181 118.773 118.700 -0.180 0.000 2.058 34 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 34 N C 1.613 176.944 175.510 -0.299 0.000 1.037 34 N CA 0.950 53.863 53.050 -0.229 0.000 0.848 34 N CB -0.750 37.584 38.487 -0.255 0.000 1.021 34 N HN 0.207 nan 8.380 nan 0.000 0.422 35 Y N 1.029 121.026 120.300 -0.505 0.000 2.096 35 Y HA -0.281 4.269 4.550 -0.000 0.000 0.276 35 Y C 1.951 177.397 175.900 -0.756 0.000 1.209 35 Y CA 1.986 59.768 58.100 -0.530 0.000 1.137 35 Y CB -0.192 37.988 38.460 -0.468 0.000 0.956 35 Y HN 0.047 nan 8.280 nan 0.000 0.506 36 V N -2.430 117.059 119.914 -0.709 0.000 3.647 36 V HA 0.068 4.188 4.120 -0.000 0.000 0.279 36 V C 1.787 177.476 176.094 -0.674 0.000 1.314 36 V CA 0.755 62.282 62.300 -1.287 0.000 1.125 36 V CB -0.444 30.860 31.823 -0.866 0.000 0.907 36 V HN 0.427 nan 8.190 nan 0.000 0.434 37 S N 1.500 116.974 115.700 -0.378 0.000 2.382 37 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 37 S C 1.688 176.262 174.600 -0.042 0.000 1.027 37 S CA 1.423 59.526 58.200 -0.161 0.000 0.991 37 S CB -0.493 62.629 63.200 -0.129 0.000 0.823 37 S HN 0.724 nan 8.310 nan 0.000 0.469 38 E N 0.225 120.435 120.200 0.017 0.000 2.285 38 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 38 E C 0.032 176.786 176.600 0.257 0.000 0.997 38 E CA 0.024 56.501 56.400 0.127 0.000 0.845 38 E CB -0.353 29.417 29.700 0.117 0.000 0.782 38 E HN 0.614 nan 8.360 nan 0.000 0.491 39 W N 2.673 123.943 121.300 -0.051 0.000 2.124 39 W HA 0.032 4.692 4.660 -0.000 0.000 0.356 39 W C 1.588 178.092 176.519 -0.025 0.000 1.302 39 W CA -0.751 56.571 57.345 -0.038 0.000 1.293 39 W CB -0.200 29.240 29.460 -0.033 0.000 1.199 39 W HN -0.062 nan 8.180 nan 0.000 0.606 40 N N 0.181 119.002 118.700 0.202 0.000 2.300 40 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 40 N C 0.321 175.903 175.510 0.119 0.000 1.016 40 N CA 0.426 53.544 53.050 0.113 0.000 0.876 40 N CB -0.487 38.034 38.487 0.057 0.000 0.979 40 N HN 0.049 nan 8.380 nan 0.000 0.432 41 V N 3.675 123.690 119.914 0.167 0.000 2.644 41 V HA -0.111 4.009 4.120 -0.000 0.000 0.305 41 V C 0.928 177.085 176.094 0.106 0.000 1.053 41 V CA 0.088 62.474 62.300 0.143 0.000 1.186 41 V CB 0.116 32.049 31.823 0.182 0.000 0.895 41 V HN 0.341 nan 8.190 nan 0.000 0.490 42 E N 3.757 124.010 120.200 0.088 0.000 2.345 42 E HA 0.439 4.789 4.350 -0.000 0.000 0.259 42 E C -0.537 176.106 176.600 0.072 0.000 1.117 42 E CA -0.666 55.775 56.400 0.069 0.000 0.913 42 E CB 1.370 31.107 29.700 0.063 0.000 1.057 42 E HN 0.511 nan 8.360 nan 0.000 0.432 43 T N 0.447 115.032 114.554 0.053 0.000 2.900 43 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 43 T C -1.137 173.590 174.700 0.045 0.000 1.044 43 T CA -0.701 61.425 62.100 0.043 0.000 0.995 43 T CB 1.703 70.578 68.868 0.012 0.000 1.072 43 T HN 0.463 nan 8.240 nan 0.000 0.473 44 K N 1.249 121.677 120.400 0.047 0.000 2.480 44 K HA 0.683 5.003 4.320 -0.000 0.000 0.258 44 K C -1.547 175.071 176.600 0.031 0.000 0.990 44 K CA -0.902 55.410 56.287 0.041 0.000 0.857 44 K CB 1.401 33.933 32.500 0.054 0.000 1.384 44 K HN 0.252 nan 8.250 nan 0.000 0.446 45 R N 2.306 122.822 120.500 0.026 0.000 2.507 45 R HA 0.309 4.649 4.340 -0.000 0.000 0.298 45 R C -0.716 175.597 176.300 0.022 0.000 1.087 45 R CA -0.634 55.478 56.100 0.020 0.000 0.917 45 R CB 1.001 31.309 30.300 0.014 0.000 1.173 45 R HN 0.832 nan 8.270 nan 0.000 0.472 46 N N 1.232 119.946 118.700 0.024 0.000 2.265 46 N HA -0.135 4.605 4.740 -0.000 0.000 0.231 46 N C 1.029 176.552 175.510 0.022 0.000 1.266 46 N CA 0.187 53.252 53.050 0.025 0.000 0.862 46 N CB 0.678 39.181 38.487 0.028 0.000 1.100 46 N HN 0.382 nan 8.380 nan 0.000 0.439 47 N N 1.583 120.298 118.700 0.024 0.000 2.166 47 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 47 N C 1.426 176.948 175.510 0.021 0.000 1.019 47 N CA 1.372 54.435 53.050 0.022 0.000 0.856 47 N CB 0.037 38.538 38.487 0.024 0.000 0.993 47 N HN 0.598 nan 8.380 nan 0.000 0.426 48 K N -1.515 118.899 120.400 0.024 0.000 2.366 48 K HA 0.135 4.455 4.320 -0.000 0.000 0.198 48 K C 0.996 177.606 176.600 0.016 0.000 1.044 48 K CA 1.194 57.495 56.287 0.023 0.000 0.973 48 K CB 0.271 32.788 32.500 0.029 0.000 0.767 48 K HN 0.083 nan 8.250 nan 0.000 0.475 49 G N 0.156 108.965 108.800 0.014 0.000 2.227 49 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.168 49 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.168 49 G C 0.101 175.006 174.900 0.009 0.000 1.006 49 G CA -0.245 44.859 45.100 0.007 0.000 0.684 49 G HN 0.590 nan 8.290 nan 0.000 0.489 50 A N 0.445 123.276 122.820 0.018 0.000 2.322 50 A HA 0.805 5.125 4.320 -0.000 0.000 0.269 50 A C 0.369 177.969 177.584 0.025 0.000 1.094 50 A CA -0.201 51.850 52.037 0.023 0.000 0.807 50 A CB 0.511 19.531 19.000 0.032 0.000 1.047 50 A HN 0.710 nan 8.150 nan 0.000 0.487 51 L N 1.730 122.970 121.223 0.028 0.000 2.312 51 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 51 L C -0.618 176.285 176.870 0.054 0.000 1.070 51 L CA -0.148 54.712 54.840 0.034 0.000 0.805 51 L CB 1.091 43.164 42.059 0.024 0.000 1.174 51 L HN 0.545 nan 8.230 nan 0.000 0.434 52 I N 4.332 124.940 120.570 0.063 0.000 2.378 52 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 52 I C -0.465 175.732 176.117 0.133 0.000 0.992 52 I CA -0.359 60.998 61.300 0.096 0.000 1.154 52 I CB 1.484 39.530 38.000 0.078 0.000 1.315 52 I HN 0.337 nan 8.210 nan 0.000 0.448 53 L N 5.420 126.761 121.223 0.197 0.000 2.346 53 L HA 0.705 5.045 4.340 -0.000 0.000 0.274 53 L C -0.570 176.499 176.870 0.330 0.000 1.007 53 L CA -0.527 54.444 54.840 0.218 0.000 0.818 53 L CB 2.136 44.299 42.059 0.172 0.000 1.284 53 L HN 0.512 nan 8.230 nan 0.000 0.424 54 T N 1.580 116.277 114.554 0.237 0.000 2.921 54 T HA 0.501 4.851 4.350 -0.000 0.000 0.297 54 T C -0.532 174.234 174.700 0.110 0.000 1.013 54 T CA -0.436 61.746 62.100 0.136 0.000 0.990 54 T CB 2.365 71.282 68.868 0.081 0.000 1.023 54 T HN 0.236 nan 8.240 nan 0.000 0.447 55 V N 3.668 123.636 119.914 0.089 0.000 2.357 55 V HA 0.455 4.575 4.120 -0.000 0.000 0.284 55 V C 0.394 176.446 176.094 -0.071 0.000 1.018 55 V CA -1.099 61.235 62.300 0.056 0.000 0.841 55 V CB 1.477 33.378 31.823 0.130 0.000 0.991 55 V HN 0.661 nan 8.190 nan 0.000 0.437 56 K N 2.798 123.157 120.400 -0.069 0.000 2.401 56 K HA 0.407 4.727 4.320 -0.000 0.000 0.278 56 K C 0.422 176.959 176.600 -0.106 0.000 1.018 56 K CA 0.338 56.559 56.287 -0.110 0.000 0.981 56 K CB 1.386 33.852 32.500 -0.057 0.000 0.933 56 K HN 0.965 nan 8.250 nan 0.000 0.477 57 G N 1.860 110.573 108.800 -0.145 0.000 2.735 57 G HA2 0.167 4.127 3.960 -0.000 0.000 0.301 57 G HA3 0.167 4.127 3.960 -0.000 0.000 0.301 57 G C 0.589 175.417 174.900 -0.119 0.000 1.279 57 G CA -0.405 44.616 45.100 -0.132 0.000 1.019 57 G HN 0.642 nan 8.290 nan 0.000 0.497 58 K N -0.600 119.711 120.400 -0.148 0.000 2.002 58 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 58 K C 0.589 177.133 176.600 -0.093 0.000 1.048 58 K CA 0.890 57.102 56.287 -0.125 0.000 0.930 58 K CB -0.105 32.300 32.500 -0.157 0.000 0.714 58 K HN 0.404 nan 8.250 nan 0.000 0.438 59 N N 1.721 120.352 118.700 -0.117 0.000 2.439 59 N HA -0.049 4.691 4.740 -0.000 0.000 0.243 59 N C -0.848 174.713 175.510 0.086 0.000 1.088 59 N CA 0.147 53.201 53.050 0.006 0.000 0.940 59 N CB 1.226 39.745 38.487 0.054 0.000 1.180 59 N HN 0.186 nan 8.380 nan 0.000 0.505 60 D N 2.342 122.797 120.400 0.091 0.000 2.342 60 D HA 0.237 4.877 4.640 -0.000 0.000 0.221 60 D C 1.070 177.589 176.300 0.364 0.000 1.101 60 D CA 0.087 54.185 54.000 0.164 0.000 0.837 60 D CB 0.426 41.280 40.800 0.090 0.000 0.938 60 D HN 0.523 nan 8.370 nan 0.000 0.508 61 A N -0.424 122.541 122.820 0.242 0.000 1.956 61 A HA 0.190 4.510 4.320 -0.000 0.000 0.212 61 A C 0.955 178.608 177.584 0.115 0.000 1.188 61 A CA 0.361 52.484 52.037 0.143 0.000 0.675 61 A CB 0.134 19.187 19.000 0.088 0.000 0.845 61 A HN 0.285 nan 8.150 nan 0.000 0.455 62 Q N -0.073 119.872 119.800 0.241 0.000 2.333 62 Q HA 0.525 4.865 4.340 -0.000 0.000 0.267 62 Q C -1.294 174.919 176.000 0.354 0.000 1.012 62 Q CA -0.241 55.657 55.803 0.159 0.000 0.824 62 Q CB 1.794 30.552 28.738 0.033 0.000 1.290 62 Q HN 0.715 nan 8.270 nan 0.000 0.449 63 H N 0.622 119.669 119.070 -0.037 0.000 2.679 63 H HA 0.615 5.171 4.556 -0.000 0.000 0.367 63 H C -0.821 174.453 175.328 -0.091 0.000 1.162 63 H CA -1.164 54.876 56.048 -0.013 0.000 1.181 63 H CB 2.127 31.960 29.762 0.120 0.000 1.693 63 H HN 0.273 nan 8.280 nan 0.000 0.538 64 R N 1.569 122.077 120.500 0.013 0.000 2.562 64 R HA 0.344 4.684 4.340 -0.000 0.000 0.298 64 R C -1.828 174.435 176.300 -0.061 0.000 0.961 64 R CA -0.881 55.178 56.100 -0.067 0.000 0.881 64 R CB 0.986 31.197 30.300 -0.149 0.000 1.159 64 R HN 0.394 nan 8.270 nan 0.000 0.450 65 L N 4.945 126.108 121.223 -0.101 0.000 2.349 65 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 65 L C -1.920 174.758 176.870 -0.320 0.000 0.996 65 L CA -0.681 54.014 54.840 -0.241 0.000 0.825 65 L CB 1.497 43.361 42.059 -0.324 0.000 1.243 65 L HN 0.561 nan 8.230 nan 0.000 0.412 66 L N 4.222 125.253 121.223 -0.320 0.000 2.289 66 L HA 0.679 5.019 4.340 -0.000 0.000 0.285 66 L C 0.535 177.336 176.870 -0.115 0.000 1.049 66 L CA 0.272 55.021 54.840 -0.152 0.000 0.804 66 L CB 1.683 43.759 42.059 0.029 0.000 1.195 66 L HN 0.776 nan 8.230 nan 0.000 0.428 67 T N 2.445 116.950 114.554 -0.082 0.000 2.887 67 T HA 0.924 5.274 4.350 -0.000 0.000 0.288 67 T C -1.080 173.677 174.700 0.095 0.000 1.021 67 T CA -0.309 61.791 62.100 -0.000 0.000 1.000 67 T CB 1.258 70.102 68.868 -0.040 0.000 1.034 67 T HN 0.765 nan 8.240 nan 0.000 0.467 68 A N 3.401 126.283 122.820 0.103 0.000 2.594 68 A HA 0.710 5.030 4.320 -0.000 0.000 0.295 68 A C -1.159 176.480 177.584 0.092 0.000 1.071 68 A CA -0.867 51.218 52.037 0.081 0.000 0.685 68 A CB 1.231 20.251 19.000 0.034 0.000 1.285 68 A HN 1.024 nan 8.150 nan 0.000 0.405 69 H N 0.328 119.419 119.070 0.036 0.000 2.569 69 H HA 0.613 5.169 4.556 -0.000 0.000 0.357 69 H C 0.145 175.470 175.328 -0.005 0.000 1.153 69 H CA -0.188 55.871 56.048 0.019 0.000 1.193 69 H CB 1.501 31.279 29.762 0.027 0.000 1.602 69 H HN 0.706 nan 8.280 nan 0.000 0.523 70 V N -0.875 119.090 119.914 0.086 0.000 3.471 70 V HA 0.006 4.126 4.120 -0.000 0.000 0.258 70 V C 0.542 176.648 176.094 0.020 0.000 1.192 70 V CA 0.202 62.500 62.300 -0.003 0.000 1.116 70 V CB -0.359 31.446 31.823 -0.030 0.000 0.792 70 V HN 0.779 nan 8.190 nan 0.000 0.459 71 D N 2.675 123.140 120.400 0.109 0.000 2.399 71 D HA 0.289 4.929 4.640 -0.000 0.000 0.241 71 D C 0.387 176.736 176.300 0.081 0.000 1.133 71 D CA 0.790 54.820 54.000 0.050 0.000 0.890 71 D CB 1.457 42.277 40.800 0.034 0.000 1.201 71 D HN 0.526 nan 8.370 nan 0.000 0.432 72 T N -1.892 112.638 114.554 -0.041 0.000 2.883 72 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 72 T C 0.681 175.382 174.700 0.002 0.000 1.041 72 T CA -1.124 60.949 62.100 -0.045 0.000 1.007 72 T CB 0.572 69.223 68.868 -0.362 0.000 1.220 72 T HN 0.344 nan 8.240 nan 0.000 0.552 73 L N 0.651 121.919 121.223 0.076 0.000 2.482 73 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 73 L C 1.183 178.019 176.870 -0.056 0.000 1.228 73 L CA 0.184 55.064 54.840 0.067 0.000 0.827 73 L CB -0.397 41.642 42.059 -0.034 0.000 1.099 73 L HN 1.187 nan 8.230 nan 0.000 0.494 74 G N -0.292 108.426 108.800 -0.136 0.000 2.348 74 G HA2 0.651 4.611 3.960 -0.000 0.000 0.296 74 G HA3 0.651 4.611 3.960 -0.000 0.000 0.296 74 G C -2.051 172.758 174.900 -0.151 0.000 1.258 74 G CA 0.104 44.895 45.100 -0.516 0.000 0.868 74 G HN 0.928 nan 8.290 nan 0.000 0.488 78 K N 1.904 122.297 120.400 -0.012 0.000 2.360 78 K HA 0.556 4.876 4.320 -0.000 0.000 0.196 78 K C 0.336 176.925 176.600 -0.017 0.000 1.049 78 K CA 0.089 56.367 56.287 -0.015 0.000 1.049 78 K CB 1.668 34.165 32.500 -0.004 0.000 0.881 78 K HN 0.635 nan 8.250 nan 0.000 0.542 79 E N 0.797 120.986 120.200 -0.019 0.000 2.400 79 E HA 0.252 4.602 4.350 -0.000 0.000 0.285 79 E C -1.524 175.063 176.600 -0.021 0.000 1.005 79 E CA -0.638 55.751 56.400 -0.020 0.000 0.816 79 E CB 1.556 31.243 29.700 -0.022 0.000 1.220 79 E HN 0.179 nan 8.360 nan 0.000 0.426 80 I N 4.029 124.587 120.570 -0.019 0.000 2.307 80 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 80 I C 0.296 176.403 176.117 -0.018 0.000 1.054 80 I CA -0.534 60.753 61.300 -0.021 0.000 1.218 80 I CB 0.854 38.839 38.000 -0.024 0.000 1.398 80 I HN 0.195 nan 8.210 nan 0.000 0.475 81 K N 7.461 127.851 120.400 -0.017 0.000 2.319 81 K HA 0.117 4.437 4.320 -0.000 0.000 0.265 81 K C -1.236 175.360 176.600 -0.006 0.000 1.000 81 K CA -1.141 55.138 56.287 -0.013 0.000 0.943 81 K CB 0.615 33.106 32.500 -0.015 0.000 0.950 81 K HN 0.298 nan 8.250 nan 0.000 0.485 82 P HA -0.219 nan 4.420 nan 0.000 0.219 82 P C 0.557 177.869 177.300 0.019 0.000 1.146 82 P CA 1.401 64.504 63.100 0.006 0.000 0.808 82 P CB 0.058 31.760 31.700 0.004 0.000 0.779 83 D N -0.693 119.718 120.400 0.018 0.000 2.310 83 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 83 D C 1.577 177.913 176.300 0.060 0.000 0.965 83 D CA 1.607 55.629 54.000 0.036 0.000 0.879 83 D CB -0.696 40.117 40.800 0.022 0.000 0.921 83 D HN 0.318 nan 8.370 nan 0.000 0.510 84 G N -0.000 108.819 108.800 0.032 0.000 2.316 84 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.203 84 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.203 84 G C 0.502 175.399 174.900 -0.004 0.000 0.999 84 G CA -0.127 44.983 45.100 0.018 0.000 0.649 84 G HN 0.398 nan 8.290 nan 0.000 0.489 85 R N -0.474 120.028 120.500 0.003 0.000 2.541 85 R HA 0.730 5.070 4.340 -0.000 0.000 0.263 85 R C -0.712 175.580 176.300 -0.014 0.000 1.112 85 R CA -0.433 55.665 56.100 -0.003 0.000 1.170 85 R CB 0.558 30.859 30.300 0.002 0.000 1.167 85 R HN 0.113 nan 8.270 nan 0.000 0.582 86 L N 0.246 121.461 121.223 -0.013 0.000 2.362 86 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 86 L C -0.267 176.586 176.870 -0.029 0.000 0.998 86 L CA -0.226 54.605 54.840 -0.015 0.000 0.820 86 L CB 1.948 44.007 42.059 0.000 0.000 1.270 86 L HN 0.561 nan 8.230 nan 0.000 0.415 87 S N 3.308 118.986 115.700 -0.038 0.000 2.586 87 S HA 0.777 5.247 4.470 -0.000 0.000 0.274 87 S C -0.198 174.377 174.600 -0.042 0.000 1.281 87 S CA -0.489 57.673 58.200 -0.063 0.000 1.035 87 S CB 0.934 64.099 63.200 -0.059 0.000 0.962 87 S HN 0.357 nan 8.310 nan 0.000 0.512 88 L N 1.254 122.432 121.223 -0.075 0.000 2.341 88 L HA 0.648 4.987 4.340 -0.000 0.000 0.267 88 L C 0.265 177.197 176.870 0.103 0.000 1.009 88 L CA -0.489 54.367 54.840 0.027 0.000 0.819 88 L CB 2.134 44.245 42.059 0.085 0.000 1.323 88 L HN 0.565 nan 8.230 nan 0.000 0.425 92 G N 3.686 112.537 108.800 0.085 0.000 2.796 92 G HA2 0.145 4.105 3.960 -0.000 0.000 0.571 92 G HA3 0.145 4.105 3.960 -0.000 0.000 0.571 92 G C -0.216 174.705 174.900 0.036 0.000 1.370 92 G CA -0.334 44.822 45.100 0.094 0.000 0.856 92 G HN 1.227 nan 8.290 nan 0.000 0.538 93 G N -0.170 108.651 108.800 0.036 0.000 2.415 93 G HA2 0.924 4.884 3.960 -0.000 0.000 0.317 93 G HA3 0.924 4.884 3.960 -0.000 0.000 0.317 93 G C -0.303 174.610 174.900 0.021 0.000 1.152 93 G CA 0.393 45.450 45.100 -0.071 0.000 0.956 93 G HN 1.770 nan 8.290 nan 0.000 0.458 94 F N 0.625 120.436 119.950 -0.230 0.000 3.049 94 F HA 0.764 5.291 4.527 -0.000 0.000 0.329 94 F C -0.650 174.977 175.800 -0.288 0.000 1.208 94 F CA -1.821 56.032 58.000 -0.245 0.000 0.956 94 F CB 1.242 40.103 39.000 -0.232 0.000 1.469 94 F HN 0.142 nan 8.300 nan 0.000 0.516 95 R N 0.591 121.086 120.500 -0.009 0.000 2.343 95 R HA 0.171 4.511 4.340 -0.000 0.000 0.320 95 R C -0.039 176.293 176.300 0.054 0.000 0.956 95 R CA -0.631 55.407 56.100 -0.102 0.000 0.836 95 R CB 0.916 31.193 30.300 -0.038 0.000 1.151 95 R HN 1.039 nan 8.270 nan 0.000 0.450 96 W N 2.526 123.787 121.300 -0.064 0.000 2.321 96 W HA -0.301 4.359 4.660 0.000 0.000 0.306 96 W C 1.902 178.454 176.519 0.054 0.000 1.217 96 W CA 1.302 58.664 57.345 0.029 0.000 1.257 96 W CB -0.154 29.284 29.460 -0.037 0.000 1.145 96 W HN 0.723 nan 8.180 nan 0.000 0.509 97 N N 0.115 118.966 118.700 0.251 0.000 2.064 97 N HA -0.301 4.439 4.740 -0.000 0.000 0.200 97 N C 1.631 177.225 175.510 0.140 0.000 1.028 97 N CA 2.806 55.949 53.050 0.154 0.000 0.880 97 N CB -0.596 37.955 38.487 0.106 0.000 1.062 97 N HN 0.004 nan 8.380 nan 0.000 0.454 98 S N -0.381 115.379 115.700 0.100 0.000 2.776 98 S HA -0.044 4.426 4.470 -0.000 0.000 0.242 98 S C 1.001 175.558 174.600 -0.072 0.000 0.977 98 S CA 0.842 59.041 58.200 -0.001 0.000 0.985 98 S CB -0.505 62.553 63.200 -0.237 0.000 0.782 98 S HN 0.349 nan 8.310 nan 0.000 0.542 99 V N -3.575 116.344 119.914 0.008 0.000 3.544 99 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 99 V C 0.004 176.085 176.094 -0.021 0.000 1.580 99 V CA -0.319 61.902 62.300 -0.131 0.000 1.122 99 V CB -0.804 30.734 31.823 -0.474 0.000 0.951 99 V HN 0.395 nan 8.190 nan 0.000 0.448 100 E N 1.690 121.927 120.200 0.062 0.000 2.558 100 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 100 E C 1.434 178.047 176.600 0.021 0.000 0.968 100 E CA 1.493 57.923 56.400 0.051 0.000 0.939 100 E CB 0.135 29.868 29.700 0.055 0.000 0.921 100 E HN 1.096 nan 8.360 nan 0.000 0.477 101 G N 3.557 112.372 108.800 0.024 0.000 2.199 101 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 101 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 101 G C 0.167 175.050 174.900 -0.028 0.000 0.982 101 G CA 0.189 45.299 45.100 0.016 0.000 0.632 101 G HN 0.586 nan 8.290 nan 0.000 0.529 102 E N 0.157 120.330 120.200 -0.046 0.000 2.404 102 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 102 E C 0.268 176.926 176.600 0.096 0.000 1.074 102 E CA -0.206 56.138 56.400 -0.094 0.000 0.917 102 E CB 0.254 29.887 29.700 -0.111 0.000 0.965 102 E HN 0.502 nan 8.360 nan 0.000 0.433 103 Y N 0.506 120.851 120.300 0.076 0.000 2.304 103 Y HA 0.210 4.760 4.550 -0.000 0.000 0.327 103 Y C 0.939 176.934 175.900 0.158 0.000 1.209 103 Y CA -1.036 57.125 58.100 0.102 0.000 1.299 103 Y CB 0.773 39.282 38.460 0.081 0.000 1.249 103 Y HN 0.469 nan 8.280 nan 0.000 0.519 104 C N -0.241 119.267 119.300 0.346 0.000 3.213 104 C HA 0.725 5.185 4.460 -0.000 0.000 0.319 104 C C -0.955 174.162 174.990 0.212 0.000 1.386 104 C CA -1.098 58.102 59.018 0.304 0.000 1.494 104 C CB 1.646 29.601 27.740 0.358 0.000 1.905 104 C HN 0.851 nan 8.230 nan 0.000 0.456 105 E N 0.566 120.871 120.200 0.175 0.000 2.277 105 E HA 0.714 5.064 4.350 -0.000 0.000 0.266 105 E C -0.986 175.699 176.600 0.142 0.000 0.901 105 E CA -0.606 55.876 56.400 0.137 0.000 0.782 105 E CB 1.899 31.655 29.700 0.094 0.000 1.228 105 E HN 0.619 nan 8.360 nan 0.000 0.424 106 I N 0.958 121.625 120.570 0.162 0.000 2.436 106 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 106 I C -0.318 175.905 176.117 0.177 0.000 1.010 106 I CA -0.566 60.839 61.300 0.176 0.000 1.098 106 I CB 1.363 39.480 38.000 0.195 0.000 1.266 106 I HN 0.596 nan 8.210 nan 0.000 0.434 107 E N 5.109 125.402 120.200 0.154 0.000 2.133 107 E HA 0.396 4.746 4.350 -0.000 0.000 0.274 107 E C -0.302 176.389 176.600 0.151 0.000 0.930 107 E CA -0.399 56.077 56.400 0.127 0.000 0.770 107 E CB 1.461 31.217 29.700 0.093 0.000 1.104 107 E HN 0.765 nan 8.360 nan 0.000 0.403 108 T N 1.315 115.955 114.554 0.143 0.000 2.849 108 T HA 0.135 4.485 4.350 -0.000 0.000 0.284 108 T C 1.233 175.993 174.700 0.101 0.000 1.004 108 T CA -0.486 61.695 62.100 0.135 0.000 1.021 108 T CB 1.542 70.508 68.868 0.164 0.000 1.013 108 T HN 0.329 nan 8.240 nan 0.000 0.527 109 S N 0.953 116.706 115.700 0.089 0.000 2.387 109 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 109 S C 2.128 176.761 174.600 0.055 0.000 1.035 109 S CA 1.676 59.920 58.200 0.073 0.000 1.014 109 S CB -0.777 62.460 63.200 0.061 0.000 0.836 109 S HN 0.961 nan 8.310 nan 0.000 0.466 110 S N 0.234 115.965 115.700 0.052 0.000 2.660 110 S HA 0.297 4.767 4.470 -0.000 0.000 0.228 110 S C 1.466 176.079 174.600 0.022 0.000 0.966 110 S CA 0.693 58.915 58.200 0.036 0.000 0.940 110 S CB -0.335 62.888 63.200 0.039 0.000 0.773 110 S HN 0.779 nan 8.310 nan 0.000 0.535 111 G N 0.565 109.380 108.800 0.025 0.000 2.184 111 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 111 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 111 G C 0.083 174.971 174.900 -0.019 0.000 0.975 111 G CA 0.358 45.461 45.100 0.005 0.000 0.642 111 G HN 0.673 nan 8.290 nan 0.000 0.536 112 K N 1.319 121.706 120.400 -0.021 0.000 2.249 112 K HA 0.657 4.977 4.320 -0.000 0.000 0.280 112 K C 0.090 176.586 176.600 -0.174 0.000 1.033 112 K CA 0.009 56.231 56.287 -0.108 0.000 0.946 112 K CB 0.659 33.110 32.500 -0.081 0.000 1.005 112 K HN 0.045 nan 8.250 nan 0.000 0.469 113 T N 4.201 118.550 114.554 -0.341 0.000 2.829 113 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 113 T C -1.192 173.197 174.700 -0.518 0.000 0.999 113 T CA -0.307 61.631 62.100 -0.269 0.000 0.983 113 T CB 0.297 69.086 68.868 -0.132 0.000 0.968 113 T HN 0.361 nan 8.240 nan 0.000 0.446 114 Y N 0.705 121.019 120.300 0.022 0.000 2.545 114 Y HA 0.562 5.112 4.550 -0.000 0.000 0.348 114 Y C 0.841 176.756 175.900 0.025 0.000 1.002 114 Y CA -1.129 56.981 58.100 0.016 0.000 1.039 114 Y CB 1.856 40.323 38.460 0.011 0.000 1.271 114 Y HN 0.639 nan 8.280 nan 0.000 0.467 115 T N -0.951 113.713 114.554 0.185 0.000 2.929 115 T HA 0.925 5.275 4.350 -0.000 0.000 0.284 115 T C -0.009 174.746 174.700 0.093 0.000 1.014 115 T CA -0.420 61.743 62.100 0.106 0.000 1.051 115 T CB 1.693 70.580 68.868 0.031 0.000 1.028 115 T HN 1.015 nan 8.240 nan 0.000 0.485 116 G N 0.345 109.199 108.800 0.090 0.000 2.600 116 G HA2 0.610 4.570 3.960 -0.000 0.000 0.293 116 G HA3 0.610 4.570 3.960 -0.000 0.000 0.293 116 G C -1.370 173.613 174.900 0.139 0.000 1.408 116 G CA -0.888 44.265 45.100 0.089 0.000 0.782 116 G HN 0.867 nan 8.290 nan 0.000 0.482 117 T N 0.564 115.207 114.554 0.148 0.000 2.861 117 T HA 0.514 4.864 4.350 -0.000 0.000 0.287 117 T C -0.197 174.600 174.700 0.161 0.000 1.003 117 T CA -0.245 61.990 62.100 0.225 0.000 0.977 117 T CB 1.642 70.658 68.868 0.246 0.000 0.996 117 T HN 0.429 nan 8.240 nan 0.000 0.448 118 I N 3.382 124.051 120.570 0.166 0.000 2.556 118 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 118 I C 0.019 176.179 176.117 0.072 0.000 1.114 118 I CA 0.166 61.538 61.300 0.119 0.000 1.418 118 I CB 0.163 38.243 38.000 0.132 0.000 1.394 118 I HN 0.365 nan 8.210 nan 0.000 0.552 140 N N -1.413 117.203 118.700 -0.140 0.000 2.922 140 N HA -0.159 4.581 4.740 -0.000 0.000 0.224 140 N C -0.219 175.170 175.510 -0.202 0.000 0.833 140 N CA 1.864 54.829 53.050 -0.141 0.000 1.103 140 N CB -0.612 37.806 38.487 -0.115 0.000 1.000 140 N HN 0.722 nan 8.380 nan 0.000 0.621 141 I N 2.508 122.882 120.570 -0.328 0.000 2.330 141 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 141 I C 0.506 176.451 176.117 -0.287 0.000 1.001 141 I CA -0.140 60.904 61.300 -0.427 0.000 1.193 141 I CB 1.105 38.505 38.000 -1.001 0.000 1.345 141 I HN 0.184 nan 8.210 nan 0.000 0.461 142 E N 6.005 126.108 120.200 -0.161 0.000 2.416 142 E HA 0.735 5.085 4.350 -0.000 0.000 0.273 142 E C -1.711 174.878 176.600 -0.018 0.000 0.935 142 E CA -0.879 55.472 56.400 -0.081 0.000 0.784 142 E CB 2.386 32.051 29.700 -0.058 0.000 1.301 142 E HN 0.114 nan 8.360 nan 0.000 0.454 143 V N 1.295 121.217 119.914 0.012 0.000 2.417 143 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 143 V C -0.078 176.038 176.094 0.037 0.000 1.024 143 V CA -0.849 61.482 62.300 0.051 0.000 0.861 143 V CB 1.360 33.228 31.823 0.075 0.000 0.985 143 V HN 0.635 nan 8.190 nan 0.000 0.436 144 R N 5.638 126.168 120.500 0.049 0.000 2.196 144 R HA 0.469 4.809 4.340 -0.000 0.000 0.340 144 R C -0.656 175.665 176.300 0.034 0.000 1.043 144 R CA -0.371 55.752 56.100 0.039 0.000 0.883 144 R CB 0.432 30.760 30.300 0.047 0.000 1.078 144 R HN 0.721 nan 8.270 nan 0.000 0.462 145 I N 3.100 123.675 120.570 0.009 0.000 2.581 145 I HA 0.048 4.218 4.170 -0.000 0.000 0.288 145 I C 0.302 176.414 176.117 -0.009 0.000 1.047 145 I CA -0.300 60.995 61.300 -0.007 0.000 1.374 145 I CB 0.906 38.864 38.000 -0.071 0.000 1.423 145 I HN 0.396 nan 8.210 nan 0.000 0.549 146 D N 5.296 125.699 120.400 0.006 0.000 2.994 146 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 146 D C -0.124 176.176 176.300 0.001 0.000 1.195 146 D CA 0.376 54.378 54.000 0.003 0.000 0.957 146 D CB 0.111 40.910 40.800 -0.001 0.000 1.105 146 D HN 0.409 nan 8.370 nan 0.000 0.477 147 E N -0.023 120.151 120.200 -0.044 0.000 2.331 147 E HA 0.218 4.567 4.350 -0.000 0.000 0.275 147 E C 0.031 176.539 176.600 -0.153 0.000 0.895 147 E CA -0.671 55.679 56.400 -0.083 0.000 0.753 147 E CB 1.700 31.318 29.700 -0.136 0.000 1.216 147 E HN 0.077 nan 8.360 nan 0.000 0.434 148 R N 0.817 121.207 120.500 -0.182 0.000 4.113 148 R HA 0.125 4.465 4.340 -0.000 0.000 0.179 148 R C 0.406 176.243 176.300 -0.773 0.000 1.781 148 R CA -0.060 55.818 56.100 -0.371 0.000 1.402 148 R CB -0.902 29.285 30.300 -0.188 0.000 1.375 148 R HN 0.133 nan 8.270 nan 0.000 0.786 149 V N -1.620 117.856 119.914 -0.730 0.000 2.459 149 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 149 V C -0.027 175.672 176.094 -0.657 0.000 1.029 149 V CA -0.838 61.051 62.300 -0.685 0.000 0.874 149 V CB 0.992 32.618 31.823 -0.328 0.000 0.985 149 V HN 0.368 nan 8.190 nan 0.000 0.438 150 F N 2.934 122.867 119.950 -0.028 0.000 2.805 150 F HA 0.585 5.112 4.527 -0.000 0.000 0.317 150 F C 0.843 176.629 175.800 -0.023 0.000 1.146 150 F CA 0.112 58.098 58.000 -0.023 0.000 1.265 150 F CB 0.718 39.708 39.000 -0.017 0.000 0.992 150 F HN 0.821 nan 8.300 nan 0.000 0.511 151 S N -1.095 114.640 115.700 0.059 0.000 2.595 151 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 151 S C 0.459 175.052 174.600 -0.011 0.000 1.145 151 S CA -0.412 57.808 58.200 0.034 0.000 0.825 151 S CB 1.049 64.274 63.200 0.042 0.000 1.107 151 S HN 0.035 nan 8.310 nan 0.000 0.461 152 A N 1.318 124.133 122.820 -0.008 0.000 1.873 152 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 152 A C 1.505 179.071 177.584 -0.030 0.000 1.193 152 A CA 2.650 54.675 52.037 -0.021 0.000 0.629 152 A CB -1.789 17.204 19.000 -0.013 0.000 0.826 152 A HN 0.925 nan 8.150 nan 0.000 0.447 153 D N -0.406 119.981 120.400 -0.021 0.000 2.092 153 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 153 D C 1.904 178.179 176.300 -0.040 0.000 0.994 153 D CA 1.596 55.582 54.000 -0.024 0.000 0.828 153 D CB -0.363 40.428 40.800 -0.013 0.000 0.963 153 D HN 0.676 nan 8.370 nan 0.000 0.450 154 E N 0.107 120.276 120.200 -0.052 0.000 2.171 154 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 154 E C 2.095 178.627 176.600 -0.113 0.000 0.997 154 E CA 0.653 57.001 56.400 -0.086 0.000 0.810 154 E CB 0.027 29.657 29.700 -0.117 0.000 0.738 154 E HN 0.135 nan 8.360 nan 0.000 0.467 155 V N 0.837 120.686 119.914 -0.108 0.000 2.323 155 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 155 V C 2.188 178.216 176.094 -0.111 0.000 1.041 155 V CA 1.648 63.867 62.300 -0.135 0.000 1.025 155 V CB -0.381 31.374 31.823 -0.113 0.000 0.656 155 V HN 0.176 nan 8.190 nan 0.000 0.451 156 R N 0.060 120.519 120.500 -0.068 0.000 2.105 156 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 156 R C 2.198 178.476 176.300 -0.037 0.000 1.135 156 R CA 1.758 57.833 56.100 -0.043 0.000 0.967 156 R CB -0.352 29.933 30.300 -0.025 0.000 0.861 156 R HN 0.628 nan 8.270 nan 0.000 0.442 157 E N 0.311 120.484 120.200 -0.045 0.000 2.267 157 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 157 E C 1.541 178.128 176.600 -0.022 0.000 0.998 157 E CA 0.664 57.045 56.400 -0.030 0.000 0.830 157 E CB -0.010 29.669 29.700 -0.035 0.000 0.751 157 E HN 0.118 nan 8.360 nan 0.000 0.491 158 L N -0.725 120.459 121.223 -0.066 0.000 2.275 158 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 158 L C 1.758 178.674 176.870 0.077 0.000 1.119 158 L CA 1.863 56.670 54.840 -0.056 0.000 0.790 158 L CB -0.431 41.403 42.059 -0.375 0.000 0.919 158 L HN 0.329 nan 8.230 nan 0.000 0.443 159 G N -1.427 107.395 108.800 0.037 0.000 2.192 159 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 159 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 159 G C 0.351 175.290 174.900 0.064 0.000 0.999 159 G CA -0.170 44.977 45.100 0.077 0.000 0.659 159 G HN 0.213 nan 8.290 nan 0.000 0.503 160 I N 1.373 121.950 120.570 0.011 0.000 2.352 160 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 160 I C 0.205 176.320 176.117 -0.003 0.000 1.036 160 I CA -0.385 60.917 61.300 0.003 0.000 1.336 160 I CB 1.438 39.398 38.000 -0.067 0.000 1.407 160 I HN 0.058 nan 8.210 nan 0.000 0.497 161 E N 4.994 125.202 120.200 0.013 0.000 2.336 161 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 161 E C -0.942 175.656 176.600 -0.003 0.000 0.906 161 E CA -0.822 55.581 56.400 0.004 0.000 0.781 161 E CB 2.094 31.802 29.700 0.013 0.000 1.261 161 E HN 0.189 nan 8.360 nan 0.000 0.436 162 V N 2.450 122.358 119.914 -0.011 0.000 2.953 162 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 162 V C 1.583 177.657 176.094 -0.032 0.000 1.138 162 V CA 1.908 64.195 62.300 -0.022 0.000 1.266 162 V CB 0.424 32.235 31.823 -0.020 0.000 0.923 162 V HN 0.977 nan 8.190 nan 0.000 0.505 163 G N 2.932 111.692 108.800 -0.066 0.000 2.195 163 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 163 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 163 G C -0.132 174.668 174.900 -0.168 0.000 0.984 163 G CA 0.052 45.083 45.100 -0.116 0.000 0.633 163 G HN 0.717 nan 8.290 nan 0.000 0.525 164 D N 0.459 120.811 120.400 -0.081 0.000 2.389 164 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 164 D C 0.493 176.749 176.300 -0.074 0.000 1.128 164 D CA 0.028 54.024 54.000 -0.006 0.000 0.884 164 D CB 0.262 41.100 40.800 0.063 0.000 1.194 164 D HN 0.110 nan 8.370 nan 0.000 0.441 165 F N 0.980 120.946 119.950 0.025 0.000 2.467 165 F HA 0.187 4.714 4.527 -0.000 0.000 0.362 165 F C 0.615 176.421 175.800 0.010 0.000 1.090 165 F CA -0.457 57.547 58.000 0.008 0.000 1.202 165 F CB 0.618 39.610 39.000 -0.014 0.000 1.113 165 F HN -0.067 nan 8.300 nan 0.000 0.541 166 V N 3.136 123.133 119.914 0.138 0.000 2.435 166 V HA 0.510 4.630 4.120 -0.000 0.000 0.290 166 V C -0.263 175.819 176.094 -0.020 0.000 1.030 166 V CA -0.750 61.606 62.300 0.094 0.000 0.881 166 V CB 1.679 33.572 31.823 0.118 0.000 0.983 166 V HN 0.808 nan 8.190 nan 0.000 0.445 167 S N 4.269 119.959 115.700 -0.017 0.000 2.503 167 S HA 0.756 5.226 4.470 -0.000 0.000 0.301 167 S C -0.825 173.780 174.600 0.008 0.000 1.087 167 S CA -0.670 57.456 58.200 -0.123 0.000 1.042 167 S CB 1.160 64.339 63.200 -0.035 0.000 1.043 167 S HN 0.350 nan 8.310 nan 0.000 0.489 168 F N 1.251 121.310 119.950 0.182 0.000 2.399 168 F HA 0.289 4.816 4.527 -0.000 0.000 0.342 168 F C 1.120 177.006 175.800 0.143 0.000 1.106 168 F CA -0.904 57.176 58.000 0.134 0.000 1.196 168 F CB 0.654 39.665 39.000 0.018 0.000 1.163 168 F HN 0.503 nan 8.300 nan 0.000 0.547 169 D N 4.729 125.315 120.400 0.310 0.000 2.383 169 D HA 0.064 4.704 4.640 -0.000 0.000 0.252 169 D C -1.405 174.979 176.300 0.141 0.000 1.166 169 D CA -1.003 53.121 54.000 0.208 0.000 0.879 169 D CB 1.570 42.494 40.800 0.207 0.000 1.164 169 D HN 0.260 nan 8.370 nan 0.000 0.462 170 P HA -0.053 nan 4.420 nan 0.000 0.231 170 P C -0.203 177.120 177.300 0.037 0.000 1.168 170 P CA 0.252 63.408 63.100 0.093 0.000 0.779 170 P CB 0.349 32.164 31.700 0.191 0.000 0.844 171 R N -0.874 119.654 120.500 0.046 0.000 3.158 171 R HA -0.120 4.220 4.340 -0.000 0.000 0.244 171 R C 0.058 176.373 176.300 0.025 0.000 0.900 171 R CA 0.031 56.147 56.100 0.027 0.000 0.618 171 R CB -2.593 27.705 30.300 -0.003 0.000 1.061 171 R HN 0.190 nan 8.270 nan 0.000 0.471 172 V N 1.168 121.102 119.914 0.034 0.000 2.583 172 V HA 0.175 4.295 4.120 -0.000 0.000 0.287 172 V C 0.303 176.415 176.094 0.030 0.000 1.051 172 V CA 0.186 62.505 62.300 0.031 0.000 1.010 172 V CB 1.516 33.358 31.823 0.032 0.000 0.988 172 V HN 0.388 nan 8.190 nan 0.000 0.478 173 Q N 5.890 125.710 119.800 0.033 0.000 2.347 173 Q HA 0.564 4.904 4.340 -0.000 0.000 0.271 173 Q C -1.306 174.724 176.000 0.050 0.000 1.064 173 Q CA -0.555 55.271 55.803 0.038 0.000 0.800 173 Q CB 2.811 31.569 28.738 0.035 0.000 1.304 173 Q HN 0.719 nan 8.270 nan 0.000 0.438 174 I N 1.454 122.053 120.570 0.049 0.000 2.377 174 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 174 I C -0.139 176.018 176.117 0.067 0.000 0.987 174 I CA -0.444 60.889 61.300 0.055 0.000 1.185 174 I CB 2.006 40.027 38.000 0.035 0.000 1.341 174 I HN 0.437 nan 8.210 nan 0.000 0.455 175 T N 4.174 118.786 114.554 0.097 0.000 2.867 175 T HA 0.120 4.470 4.350 -0.000 0.000 0.282 175 T C 0.927 175.685 174.700 0.097 0.000 1.000 175 T CA -0.372 61.802 62.100 0.123 0.000 1.042 175 T CB 1.823 70.828 68.868 0.228 0.000 0.973 175 T HN 0.562 nan 8.240 nan 0.000 0.465 176 E N 1.823 122.074 120.200 0.085 0.000 2.136 176 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 176 E C 2.018 178.660 176.600 0.070 0.000 1.019 176 E CA 2.100 58.539 56.400 0.066 0.000 0.819 176 E CB -0.030 29.707 29.700 0.061 0.000 0.739 176 E HN 0.672 nan 8.360 nan 0.000 0.458 177 S N -2.416 113.352 115.700 0.112 0.000 2.593 177 S HA 0.265 4.735 4.470 -0.000 0.000 0.217 177 S C 1.414 176.058 174.600 0.074 0.000 0.966 177 S CA 0.309 58.575 58.200 0.110 0.000 0.914 177 S CB 0.771 64.074 63.200 0.172 0.000 0.776 177 S HN 0.418 nan 8.310 nan 0.000 0.523 178 G N -0.228 108.579 108.800 0.011 0.000 2.159 178 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.170 178 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.170 178 G C -0.238 174.465 174.900 -0.328 0.000 1.007 178 G CA -0.552 44.424 45.100 -0.208 0.000 0.672 178 G HN 0.512 nan 8.290 nan 0.000 0.507 179 Y N -0.439 119.919 120.300 0.096 0.000 2.335 179 Y HA 0.693 5.243 4.550 -0.000 0.000 0.323 179 Y C 0.711 176.627 175.900 0.027 0.000 1.224 179 Y CA -0.787 57.375 58.100 0.103 0.000 1.241 179 Y CB 1.587 40.141 38.460 0.156 0.000 1.235 179 Y HN 0.188 nan 8.280 nan 0.000 0.492 180 I N 3.780 124.464 120.570 0.190 0.000 2.382 180 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 180 I C -1.086 175.089 176.117 0.097 0.000 1.007 180 I CA -0.535 60.829 61.300 0.106 0.000 1.142 180 I CB 0.355 38.386 38.000 0.051 0.000 1.289 180 I HN 0.580 nan 8.210 nan 0.000 0.453 181 K N 4.874 125.319 120.400 0.075 0.000 2.098 181 K HA 0.599 4.919 4.320 -0.000 0.000 0.261 181 K C -0.510 176.111 176.600 0.035 0.000 0.987 181 K CA -0.367 55.946 56.287 0.044 0.000 0.916 181 K CB 1.885 34.400 32.500 0.024 0.000 1.039 181 K HN 0.643 nan 8.250 nan 0.000 0.455 182 S N -0.001 115.716 115.700 0.029 0.000 2.930 182 S HA 0.301 4.771 4.470 -0.000 0.000 0.306 182 S C -0.208 174.394 174.600 0.003 0.000 1.238 182 S CA -0.650 57.562 58.200 0.019 0.000 1.000 182 S CB 1.158 64.372 63.200 0.023 0.000 1.342 182 S HN 0.749 nan 8.310 nan 0.000 0.575 183 R N -0.826 119.635 120.500 -0.066 0.000 2.492 183 R HA 0.296 4.636 4.340 -0.000 0.000 0.219 183 R C 1.129 177.234 176.300 -0.325 0.000 0.886 183 R CA 0.029 56.015 56.100 -0.190 0.000 1.003 183 R CB -0.287 29.861 30.300 -0.253 0.000 1.345 183 R HN 0.662 nan 8.270 nan 0.000 0.631 184 H N 1.236 120.296 119.070 -0.017 0.000 3.207 184 H HA 0.191 4.747 4.556 -0.000 0.000 0.314 184 H C 1.110 176.415 175.328 -0.038 0.000 1.209 184 H CA 1.228 57.257 56.048 -0.033 0.000 1.692 184 H CB -0.423 29.320 29.762 -0.031 0.000 1.686 184 H HN -0.054 nan 8.280 nan 0.000 0.875 185 L N -0.579 120.706 121.223 0.104 0.000 7.272 185 L HA -0.322 4.018 4.340 -0.000 0.000 0.167 185 L C -0.154 176.732 176.870 0.027 0.000 1.192 185 L CA 0.918 55.775 54.840 0.029 0.000 1.417 185 L CB -1.111 40.953 42.059 0.009 0.000 2.687 185 L HN 0.731 nan 8.230 nan 0.000 1.105 186 D N -0.090 120.302 120.400 -0.014 0.000 5.070 186 D HA -0.073 4.567 4.640 -0.000 0.000 0.239 186 D C 0.439 176.681 176.300 -0.098 0.000 1.194 186 D CA 1.359 55.345 54.000 -0.023 0.000 1.284 186 D CB -0.154 40.666 40.800 0.033 0.000 0.729 186 D HN 0.790 nan 8.370 nan 0.000 0.365 187 D N 0.967 121.219 120.400 -0.246 0.000 2.844 187 D HA -0.313 4.327 4.640 -0.000 0.000 0.175 187 D C 1.374 177.524 176.300 -0.250 0.000 1.480 187 D CA 2.082 55.830 54.000 -0.420 0.000 1.209 187 D CB -0.301 39.909 40.800 -0.983 0.000 1.076 187 D HN 0.681 nan 8.370 nan 0.000 0.484 188 K N 0.012 120.318 120.400 -0.157 0.000 2.211 188 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 188 K C 2.056 178.609 176.600 -0.080 0.000 1.047 188 K CA 1.194 57.415 56.287 -0.110 0.000 0.935 188 K CB 0.021 32.467 32.500 -0.089 0.000 0.728 188 K HN 0.173 nan 8.250 nan 0.000 0.452 189 V N 1.145 121.022 119.914 -0.062 0.000 2.261 189 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 189 V C 2.116 178.194 176.094 -0.027 0.000 1.047 189 V CA 1.971 64.251 62.300 -0.034 0.000 1.015 189 V CB -0.343 31.468 31.823 -0.020 0.000 0.642 189 V HN 0.279 nan 8.190 nan 0.000 0.446 190 S N -0.142 115.534 115.700 -0.040 0.000 2.382 190 S HA -0.176 4.294 4.470 -0.000 0.000 0.228 190 S C 2.001 176.595 174.600 -0.011 0.000 1.027 190 S CA 1.498 59.689 58.200 -0.015 0.000 0.991 190 S CB -0.316 62.870 63.200 -0.022 0.000 0.823 190 S HN 0.394 nan 8.310 nan 0.000 0.469 191 V N 2.312 122.198 119.914 -0.046 0.000 2.282 191 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 191 V C 2.717 178.789 176.094 -0.037 0.000 1.057 191 V CA 1.833 64.109 62.300 -0.041 0.000 1.032 191 V CB -1.404 30.376 31.823 -0.072 0.000 0.645 191 V HN 0.564 nan 8.190 nan 0.000 0.447 192 A N -0.011 122.784 122.820 -0.042 0.000 1.877 192 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 192 A C 2.177 179.780 177.584 0.031 0.000 1.186 192 A CA 2.146 54.169 52.037 -0.023 0.000 0.620 192 A CB -0.631 18.358 19.000 -0.017 0.000 0.822 192 A HN 0.487 nan 8.150 nan 0.000 0.443 193 I N -0.021 120.574 120.570 0.041 0.000 2.087 193 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 193 I C 2.491 178.655 176.117 0.078 0.000 1.054 193 I CA 1.670 63.013 61.300 0.072 0.000 1.311 193 I CB -0.402 37.641 38.000 0.072 0.000 1.024 193 I HN 0.329 nan 8.210 nan 0.000 0.402 194 L N -0.691 120.569 121.223 0.063 0.000 2.012 194 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 194 L C 2.590 179.437 176.870 -0.039 0.000 1.073 194 L CA 1.199 56.062 54.840 0.038 0.000 0.748 194 L CB -0.680 41.437 42.059 0.095 0.000 0.891 194 L HN 0.267 nan 8.230 nan 0.000 0.431 195 L N -0.192 121.037 121.223 0.010 0.000 2.017 195 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 195 L C 2.635 179.657 176.870 0.254 0.000 1.073 195 L CA 1.704 56.597 54.840 0.088 0.000 0.745 195 L CB -0.872 41.183 42.059 -0.005 0.000 0.894 195 L HN 0.123 nan 8.230 nan 0.000 0.432 196 K N -0.648 119.860 120.400 0.181 0.000 2.025 196 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 196 K C 2.164 178.827 176.600 0.105 0.000 1.049 196 K CA 1.033 57.423 56.287 0.173 0.000 0.933 196 K CB -0.927 31.670 32.500 0.163 0.000 0.714 196 K HN 0.168 nan 8.250 nan 0.000 0.438 197 L N 1.274 122.554 121.223 0.096 0.000 2.051 197 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 197 L C 2.151 179.026 176.870 0.008 0.000 1.076 197 L CA 1.414 56.307 54.840 0.087 0.000 0.758 197 L CB -0.286 41.832 42.059 0.098 0.000 0.890 197 L HN 0.094 nan 8.230 nan 0.000 0.433 198 I N -0.750 119.760 120.570 -0.099 0.000 2.163 198 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 198 I C 2.528 178.574 176.117 -0.118 0.000 1.085 198 I CA 1.390 62.608 61.300 -0.136 0.000 1.347 198 I CB -0.367 37.550 38.000 -0.138 0.000 1.044 198 I HN 0.201 nan 8.210 nan 0.000 0.408 199 K N 1.215 121.471 120.400 -0.240 0.000 2.057 199 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 199 K C 2.159 178.572 176.600 -0.312 0.000 1.049 199 K CA 1.412 57.320 56.287 -0.631 0.000 0.931 199 K CB -0.378 31.619 32.500 -0.839 0.000 0.714 199 K HN 0.101 nan 8.250 nan 0.000 0.440 200 R N 0.155 120.575 120.500 -0.135 0.000 2.119 200 R HA -0.172 4.168 4.340 -0.000 0.000 0.246 200 R C 2.049 178.340 176.300 -0.015 0.000 1.146 200 R CA 2.005 58.080 56.100 -0.043 0.000 0.962 200 R CB -0.367 29.971 30.300 0.063 0.000 0.863 200 R HN 0.233 nan 8.270 nan 0.000 0.442 201 L N 0.039 121.269 121.223 0.012 0.000 2.131 201 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 201 L C 2.853 179.708 176.870 -0.025 0.000 1.087 201 L CA 1.102 55.968 54.840 0.044 0.000 0.767 201 L CB -0.610 41.481 42.059 0.053 0.000 0.917 201 L HN 0.312 nan 8.230 nan 0.000 0.441 202 Q N 0.424 120.170 119.800 -0.090 0.000 2.096 202 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 202 Q C 1.522 177.451 176.000 -0.119 0.000 0.982 202 Q CA 2.069 57.799 55.803 -0.121 0.000 0.850 202 Q CB 0.081 28.689 28.738 -0.218 0.000 0.901 202 Q HN 0.510 nan 8.270 nan 0.000 0.422 203 D N 0.001 120.315 120.400 -0.142 0.000 2.162 203 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 203 D C 1.449 177.707 176.300 -0.071 0.000 0.967 203 D CA 0.776 54.703 54.000 -0.123 0.000 0.840 203 D CB -0.111 40.595 40.800 -0.158 0.000 0.972 203 D HN 0.365 nan 8.370 nan 0.000 0.482 204 E N 0.609 120.784 120.200 -0.041 0.000 2.338 204 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 204 E C 0.156 176.752 176.600 -0.006 0.000 1.007 204 E CA 0.114 56.508 56.400 -0.010 0.000 0.849 204 E CB -0.119 29.603 29.700 0.037 0.000 0.774 204 E HN 0.285 nan 8.360 nan 0.000 0.506 205 N N -0.414 118.275 118.700 -0.019 0.000 2.815 205 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 205 N C -1.005 174.497 175.510 -0.013 0.000 1.110 205 N CA 0.167 53.203 53.050 -0.024 0.000 0.699 205 N CB -0.956 37.514 38.487 -0.029 0.000 1.040 205 N HN 0.051 nan 8.380 nan 0.000 0.555 206 V N -2.870 117.043 119.914 -0.002 0.000 3.040 206 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 206 V C 0.442 176.525 176.094 -0.019 0.000 1.115 206 V CA -0.622 61.675 62.300 -0.005 0.000 0.998 206 V CB 1.751 33.582 31.823 0.013 0.000 1.042 206 V HN 0.068 nan 8.190 nan 0.000 0.433 207 T N 3.915 118.446 114.554 -0.039 0.000 2.817 207 T HA 0.553 4.903 4.350 -0.000 0.000 0.293 207 T C 0.115 174.761 174.700 -0.090 0.000 0.964 207 T CA -0.273 61.791 62.100 -0.059 0.000 1.085 207 T CB 0.735 69.563 68.868 -0.065 0.000 0.921 207 T HN 0.621 nan 8.240 nan 0.000 0.502 208 L N 5.675 126.842 121.223 -0.094 0.000 2.456 208 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 208 L C -0.682 176.060 176.870 -0.213 0.000 1.189 208 L CA -1.655 53.106 54.840 -0.133 0.000 0.846 208 L CB 0.623 42.626 42.059 -0.093 0.000 1.111 208 L HN 0.475 nan 8.230 nan 0.000 0.475 209 P HA -0.142 nan 4.420 nan 0.000 0.218 209 P C -0.551 176.245 177.300 -0.839 0.000 1.149 209 P CA 1.473 64.203 63.100 -0.618 0.000 0.817 209 P CB 0.163 31.392 31.700 -0.785 0.000 0.785 210 Y N -1.994 118.220 120.300 -0.144 0.000 2.524 210 Y HA 0.298 4.848 4.550 -0.000 0.000 0.347 210 Y C 0.678 176.427 175.900 -0.250 0.000 1.005 210 Y CA -1.131 56.872 58.100 -0.162 0.000 1.025 210 Y CB 0.873 39.247 38.460 -0.142 0.000 1.275 210 Y HN -0.449 nan 8.280 nan 0.000 0.460 211 T N 2.529 116.951 114.554 -0.220 0.000 2.866 211 T HA 0.148 4.498 4.350 -0.000 0.000 0.293 211 T C -0.222 174.153 174.700 -0.542 0.000 1.005 211 T CA 0.559 62.357 62.100 -0.502 0.000 1.162 211 T CB -0.191 68.135 68.868 -0.902 0.000 0.968 211 T HN 0.564 nan 8.240 nan 0.000 0.530 212 T N 4.778 119.016 114.554 -0.528 0.000 2.881 212 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 212 T C -0.596 173.633 174.700 -0.786 0.000 1.000 212 T CA -0.789 60.974 62.100 -0.561 0.000 0.978 212 T CB 0.855 69.482 68.868 -0.402 0.000 0.997 212 T HN 0.546 nan 8.240 nan 0.000 0.443 213 H N 1.904 120.656 119.070 -0.530 0.000 2.472 213 H HA 0.457 5.013 4.556 -0.000 0.000 0.338 213 H C -1.050 173.890 175.328 -0.646 0.000 1.133 213 H CA -0.681 55.130 56.048 -0.396 0.000 1.216 213 H CB 1.312 30.965 29.762 -0.183 0.000 1.497 213 H HN 0.479 nan 8.280 nan 0.000 0.500 214 F N 2.446 122.449 119.950 0.088 0.000 2.434 214 F HA 0.141 4.668 4.527 -0.000 0.000 0.355 214 F C -0.163 175.656 175.800 0.032 0.000 1.115 214 F CA -0.852 57.174 58.000 0.044 0.000 1.010 214 F CB 1.152 40.182 39.000 0.050 0.000 1.234 214 F HN 0.214 nan 8.300 nan 0.000 0.439 215 L N 5.826 127.113 121.223 0.107 0.000 2.259 215 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 215 L C -0.496 176.423 176.870 0.082 0.000 1.051 215 L CA -0.381 54.494 54.840 0.059 0.000 0.824 215 L CB 0.036 42.077 42.059 -0.029 0.000 1.206 215 L HN 0.364 nan 8.230 nan 0.000 0.429 216 I N 4.783 125.402 120.570 0.083 0.000 2.243 216 I HA 0.131 4.301 4.170 -0.000 0.000 0.297 216 I C 0.853 177.009 176.117 0.065 0.000 1.161 216 I CA 0.089 61.430 61.300 0.068 0.000 1.298 216 I CB -0.370 37.656 38.000 0.044 0.000 1.475 216 I HN 0.721 nan 8.210 nan 0.000 0.561 217 S N 5.301 121.055 115.700 0.089 0.000 2.617 217 S HA 0.282 4.752 4.470 -0.000 0.000 0.269 217 S C 0.692 175.348 174.600 0.094 0.000 1.292 217 S CA -0.519 57.735 58.200 0.090 0.000 1.010 217 S CB 0.826 64.090 63.200 0.106 0.000 0.944 217 S HN 0.757 nan 8.310 nan 0.000 0.536 218 N N 1.181 119.916 118.700 0.059 0.000 2.241 218 N HA 0.237 4.977 4.740 -0.000 0.000 0.238 218 N C -0.633 174.887 175.510 0.016 0.000 1.244 218 N CA -0.730 52.344 53.050 0.040 0.000 0.880 218 N CB 0.063 38.558 38.487 0.014 0.000 1.179 218 N HN 0.540 nan 8.380 nan 0.000 0.513 219 N N 0.208 118.907 118.700 -0.001 0.000 2.697 219 N HA 0.191 4.931 4.740 -0.000 0.000 0.272 219 N C -0.986 174.442 175.510 -0.136 0.000 1.381 219 N CA -0.741 52.285 53.050 -0.041 0.000 0.797 219 N CB 1.389 39.872 38.487 -0.007 0.000 1.523 219 N HN -0.041 nan 8.380 nan 0.000 0.518 229 N N 0.154 118.922 118.700 0.114 0.000 6.076 229 N HA 0.224 4.964 4.740 -0.000 0.000 0.131 229 N C -2.362 173.175 175.510 0.044 0.000 1.042 229 N CA -0.124 53.023 53.050 0.162 0.000 1.110 229 N CB 0.248 38.811 38.487 0.127 0.000 1.487 229 N HN 0.353 nan 8.380 nan 0.000 1.149 230 I N 4.060 124.669 120.570 0.065 0.000 2.339 230 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 230 I C -1.776 174.345 176.117 0.008 0.000 0.994 230 I CA -1.913 59.340 61.300 -0.079 0.000 1.191 230 I CB 1.077 38.883 38.000 -0.323 0.000 1.343 230 I HN 0.313 nan 8.210 nan 0.000 0.458 231 P HA -0.118 nan 4.420 nan 0.000 0.261 231 P C 0.645 177.916 177.300 -0.048 0.000 1.158 231 P CA 0.279 63.314 63.100 -0.109 0.000 0.758 231 P CB 0.656 32.197 31.700 -0.264 0.000 0.763 232 E N 3.135 123.317 120.200 -0.030 0.000 2.209 232 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 232 E C 1.184 177.745 176.600 -0.064 0.000 0.993 232 E CA 1.415 57.806 56.400 -0.016 0.000 0.819 232 E CB -0.048 29.641 29.700 -0.017 0.000 0.745 232 E HN 0.490 nan 8.360 nan 0.000 0.477 233 E N -0.171 119.927 120.200 -0.169 0.000 2.465 233 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 233 E C -0.344 176.151 176.600 -0.175 0.000 1.028 233 E CA -0.005 56.251 56.400 -0.240 0.000 0.899 233 E CB -0.217 29.236 29.700 -0.411 0.000 1.032 233 E HN -0.033 nan 8.360 nan 0.000 0.468 234 T N 1.458 115.972 114.554 -0.067 0.000 2.784 234 T HA 0.129 4.479 4.350 -0.000 0.000 0.291 234 T C 1.312 176.005 174.700 -0.012 0.000 0.942 234 T CA -0.117 61.993 62.100 0.016 0.000 1.161 234 T CB 1.579 70.457 68.868 0.016 0.000 0.885 234 T HN -0.060 nan 8.240 nan 0.000 0.534 235 V N 2.490 122.381 119.914 -0.039 0.000 2.685 235 V HA 0.158 4.278 4.120 -0.000 0.000 0.244 235 V C 1.013 177.050 176.094 -0.095 0.000 1.054 235 V CA 0.986 63.237 62.300 -0.082 0.000 1.076 235 V CB -0.068 31.676 31.823 -0.132 0.000 0.725 235 V HN 0.761 nan 8.190 nan 0.000 0.467 236 E N -0.925 119.235 120.200 -0.066 0.000 2.266 236 E HA 0.488 4.838 4.350 -0.000 0.000 0.268 236 E C -1.911 174.733 176.600 0.073 0.000 0.879 236 E CA -0.665 55.720 56.400 -0.025 0.000 0.762 236 E CB 2.638 32.343 29.700 0.008 0.000 1.199 236 E HN 0.210 nan 8.360 nan 0.000 0.422 237 Y N 3.130 123.378 120.300 -0.086 0.000 2.322 237 Y HA 0.385 4.935 4.550 -0.000 0.000 0.324 237 Y C -1.966 173.944 175.900 0.015 0.000 1.027 237 Y CA -1.079 56.996 58.100 -0.043 0.000 1.179 237 Y CB 0.890 39.281 38.460 -0.114 0.000 1.136 237 Y HN 0.424 nan 8.280 nan 0.000 0.449 238 L N 6.405 127.724 121.223 0.160 0.000 2.294 238 L HA 0.881 5.221 4.340 -0.000 0.000 0.283 238 L C -0.633 176.323 176.870 0.142 0.000 1.015 238 L CA -0.410 54.492 54.840 0.102 0.000 0.831 238 L CB 0.873 42.874 42.059 -0.096 0.000 1.217 238 L HN 0.734 nan 8.230 nan 0.000 0.420 239 A N 5.165 128.125 122.820 0.233 0.000 2.362 239 A HA 0.591 4.911 4.320 -0.000 0.000 0.276 239 A C -0.530 177.113 177.584 0.099 0.000 1.153 239 A CA -0.418 51.743 52.037 0.207 0.000 0.813 239 A CB 0.331 19.478 19.000 0.246 0.000 1.081 239 A HN 0.557 nan 8.150 nan 0.000 0.507 240 V N 4.204 124.176 119.914 0.098 0.000 2.328 240 V HA 0.509 4.629 4.120 -0.000 0.000 0.278 240 V C -0.284 175.851 176.094 0.067 0.000 1.021 240 V CA -0.240 62.104 62.300 0.073 0.000 0.838 240 V CB 0.633 32.501 31.823 0.075 0.000 0.999 240 V HN 1.025 nan 8.190 nan 0.000 0.447 244 A N -1.236 121.503 122.820 -0.135 0.000 2.247 244 A HA 0.901 5.221 4.320 -0.000 0.000 0.313 244 A C 0.860 178.525 177.584 0.136 0.000 1.109 244 A CA -0.179 51.891 52.037 0.055 0.000 0.890 244 A CB 0.692 19.797 19.000 0.175 0.000 1.239 244 A HN 1.231 nan 8.150 nan 0.000 0.506 245 L N -2.384 118.929 121.223 0.149 0.000 2.688 245 L HA 0.507 4.847 4.340 -0.000 0.000 0.216 245 L C 1.484 178.407 176.870 0.090 0.000 1.036 245 L CA 0.341 55.246 54.840 0.109 0.000 0.906 245 L CB -0.292 41.834 42.059 0.113 0.000 1.501 245 L HN 1.219 nan 8.230 nan 0.000 0.489 246 G N 0.147 109.027 108.800 0.135 0.000 2.195 246 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.224 246 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.224 246 G C -0.073 174.873 174.900 0.078 0.000 0.990 246 G CA 0.351 45.522 45.100 0.117 0.000 0.639 246 G HN 0.338 nan 8.290 nan 0.000 0.514 247 D N -0.113 120.329 120.400 0.070 0.000 2.574 247 D HA 0.575 5.215 4.640 -0.000 0.000 0.210 247 D C 1.409 177.746 176.300 0.060 0.000 1.277 247 D CA 0.523 54.558 54.000 0.057 0.000 1.121 247 D CB -0.472 40.358 40.800 0.051 0.000 1.192 247 D HN 0.436 nan 8.370 nan 0.000 0.602 253 E N 1.965 121.968 120.200 -0.329 0.000 2.502 253 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 253 E C 0.193 176.457 176.600 -0.560 0.000 1.062 253 E CA 0.360 56.457 56.400 -0.505 0.000 0.867 253 E CB 0.321 29.669 29.700 -0.587 0.000 0.888 253 E HN 0.543 nan 8.360 nan 0.000 0.510 254 Y N 0.226 120.604 120.300 0.131 0.000 2.612 254 Y HA 0.154 4.704 4.550 -0.000 0.000 0.250 254 Y C 0.644 176.625 175.900 0.136 0.000 1.175 254 Y CA -0.397 57.788 58.100 0.142 0.000 1.205 254 Y CB 0.841 39.338 38.460 0.061 0.000 1.201 254 Y HN -0.097 nan 8.280 nan 0.000 0.532 255 T N -3.294 111.359 114.554 0.166 0.000 2.868 255 T HA 0.489 4.839 4.350 -0.000 0.000 0.306 255 T C -1.126 173.640 174.700 0.110 0.000 1.224 255 T CA -0.933 61.208 62.100 0.069 0.000 1.012 255 T CB 1.572 70.435 68.868 -0.008 0.000 1.221 255 T HN -0.154 nan 8.240 nan 0.000 0.499 256 V N 2.105 122.095 119.914 0.127 0.000 2.530 256 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 256 V C 0.384 176.564 176.094 0.142 0.000 1.048 256 V CA 0.047 62.435 62.300 0.146 0.000 0.997 256 V CB 0.993 32.913 31.823 0.162 0.000 0.987 256 V HN 1.185 nan 8.190 nan 0.000 0.477 257 S N 7.265 123.051 115.700 0.144 0.000 2.457 257 S HA 0.588 5.058 4.470 -0.000 0.000 0.289 257 S C -0.595 174.085 174.600 0.133 0.000 1.163 257 S CA -0.659 57.642 58.200 0.168 0.000 1.078 257 S CB 0.453 63.799 63.200 0.243 0.000 0.987 257 S HN 0.650 nan 8.310 nan 0.000 0.482 258 I N 4.577 125.192 120.570 0.076 0.000 2.339 258 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 258 I C 0.029 176.078 176.117 -0.113 0.000 0.994 258 I CA -0.594 60.696 61.300 -0.017 0.000 1.191 258 I CB 1.328 39.317 38.000 -0.019 0.000 1.343 258 I HN 0.648 nan 8.210 nan 0.000 0.458 259 C N 5.776 124.937 119.300 -0.232 0.000 2.415 259 C HA 0.591 5.051 4.460 -0.000 0.000 0.369 259 C C 1.554 176.460 174.990 -0.140 0.000 1.279 259 C CA -0.286 58.501 59.018 -0.385 0.000 1.886 259 C CB 0.143 27.564 27.740 -0.531 0.000 2.468 259 C HN 0.951 nan 8.230 nan 0.000 0.553 260 A N 4.851 127.623 122.820 -0.079 0.000 2.030 260 A HA 0.270 4.590 4.320 -0.000 0.000 0.215 260 A C 0.713 178.372 177.584 0.125 0.000 1.164 260 A CA 0.756 52.818 52.037 0.041 0.000 0.697 260 A CB 0.043 19.038 19.000 -0.007 0.000 0.827 260 A HN 0.864 nan 8.150 nan 0.000 0.457 261 K N -0.071 120.378 120.400 0.082 0.000 2.622 261 K HA 0.329 4.649 4.320 -0.000 0.000 0.273 261 K C -2.546 174.058 176.600 0.007 0.000 0.957 261 K CA -0.176 56.124 56.287 0.021 0.000 0.861 261 K CB 1.124 33.586 32.500 -0.063 0.000 1.405 261 K HN 0.211 nan 8.250 nan 0.000 0.406 262 D N 0.508 120.901 120.400 -0.012 0.000 2.758 262 D HA 0.295 4.935 4.640 -0.000 0.000 0.279 262 D C 0.374 176.651 176.300 -0.038 0.000 1.111 262 D CA -0.525 53.498 54.000 0.038 0.000 1.109 262 D CB 0.782 41.691 40.800 0.182 0.000 1.428 262 D HN 0.299 nan 8.370 nan 0.000 0.586 263 S N -0.916 114.778 115.700 -0.009 0.000 2.407 263 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 263 S C 1.708 176.278 174.600 -0.050 0.000 1.036 263 S CA 1.812 59.999 58.200 -0.023 0.000 1.013 263 S CB -0.632 62.580 63.200 0.020 0.000 0.820 263 S HN 0.598 nan 8.310 nan 0.000 0.476 264 S N 0.170 115.824 115.700 -0.077 0.000 2.489 264 S HA 0.449 4.919 4.470 -0.000 0.000 0.228 264 S C 1.060 175.568 174.600 -0.154 0.000 0.995 264 S CA 0.282 58.414 58.200 -0.114 0.000 0.934 264 S CB -0.117 62.998 63.200 -0.141 0.000 0.771 264 S HN 0.821 nan 8.310 nan 0.000 0.522 265 G N 1.006 109.700 108.800 -0.177 0.000 2.353 265 G HA2 0.195 4.155 3.960 -0.000 0.000 0.615 265 G HA3 0.195 4.155 3.960 -0.000 0.000 0.615 265 G C -3.573 171.167 174.900 -0.267 0.000 1.280 265 G CA -0.887 44.103 45.100 -0.183 0.000 1.000 265 G HN 0.194 nan 8.290 nan 0.000 0.516 266 P HA 0.495 nan 4.420 nan 0.000 0.274 266 P C -0.717 176.442 177.300 -0.235 0.000 1.237 266 P CA -0.154 62.840 63.100 -0.177 0.000 0.793 266 P CB 0.307 31.927 31.700 -0.133 0.000 0.977 267 Y N -0.802 119.492 120.300 -0.010 0.000 2.374 267 Y HA 0.154 4.704 4.550 -0.000 0.000 0.322 267 Y C 1.615 177.586 175.900 0.118 0.000 1.275 267 Y CA -0.172 57.965 58.100 0.062 0.000 1.307 267 Y CB 0.427 38.922 38.460 0.058 0.000 1.282 267 Y HN 0.408 nan 8.280 nan 0.000 0.509 268 H N 3.412 122.655 119.070 0.288 0.000 3.237 268 H HA -0.171 4.385 4.556 -0.000 0.000 0.270 268 H C 0.705 176.180 175.328 0.244 0.000 0.900 268 H CA 0.895 57.067 56.048 0.207 0.000 1.415 268 H CB -0.087 29.776 29.762 0.168 0.000 1.484 268 H HN 0.951 nan 8.280 nan 0.000 0.540 269 Y N 4.356 124.555 120.300 -0.169 0.000 2.069 269 Y HA -0.376 4.174 4.550 -0.000 0.000 0.278 269 Y C 2.262 178.153 175.900 -0.015 0.000 1.175 269 Y CA 1.396 59.443 58.100 -0.089 0.000 1.134 269 Y CB 0.030 38.408 38.460 -0.136 0.000 0.965 269 Y HN 0.775 nan 8.280 nan 0.000 0.498 270 A N -0.158 122.643 122.820 -0.033 0.000 1.902 270 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 270 A C 2.016 179.709 177.584 0.181 0.000 1.181 270 A CA 1.594 53.640 52.037 0.015 0.000 0.623 270 A CB -1.046 18.008 19.000 0.090 0.000 0.818 270 A HN 0.532 nan 8.150 nan 0.000 0.443 271 L N 0.063 121.534 121.223 0.414 0.000 2.046 271 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 271 L C 2.437 179.418 176.870 0.185 0.000 1.077 271 L CA 2.364 57.359 54.840 0.257 0.000 0.747 271 L CB -0.748 41.437 42.059 0.210 0.000 0.896 271 L HN 0.513 nan 8.230 nan 0.000 0.432 272 R N -0.481 120.126 120.500 0.179 0.000 2.075 272 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 272 R C 2.327 178.659 176.300 0.054 0.000 1.126 272 R CA 1.576 57.737 56.100 0.103 0.000 0.963 272 R CB -0.128 30.268 30.300 0.160 0.000 0.858 272 R HN 0.309 nan 8.270 nan 0.000 0.435 273 K N -0.597 119.831 120.400 0.046 0.000 2.103 273 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 273 K C 2.179 178.782 176.600 0.005 0.000 1.048 273 K CA 1.687 57.956 56.287 -0.030 0.000 0.930 273 K CB -0.364 32.036 32.500 -0.166 0.000 0.716 273 K HN 0.396 nan 8.250 nan 0.000 0.444 274 H N 0.672 119.720 119.070 -0.037 0.000 2.319 274 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 274 H C 2.028 177.339 175.328 -0.029 0.000 1.092 274 H CA 1.603 57.644 56.048 -0.013 0.000 1.302 274 H CB 0.058 29.846 29.762 0.042 0.000 1.373 274 H HN 0.098 nan 8.280 nan 0.000 0.497 275 L N 0.159 121.336 121.223 -0.077 0.000 2.083 275 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 275 L C 2.892 179.602 176.870 -0.266 0.000 1.083 275 L CA 0.751 55.485 54.840 -0.177 0.000 0.752 275 L CB -0.313 41.665 42.059 -0.134 0.000 0.899 275 L HN 0.116 nan 8.230 nan 0.000 0.433 276 V N -0.461 119.285 119.914 -0.280 0.000 2.233 276 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 276 V C 2.564 178.427 176.094 -0.385 0.000 1.050 276 V CA 1.794 63.807 62.300 -0.478 0.000 1.010 276 V CB -0.501 31.122 31.823 -0.333 0.000 0.637 276 V HN 0.438 nan 8.190 nan 0.000 0.444 277 E N -0.067 119.993 120.200 -0.233 0.000 2.070 277 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 277 E C 2.240 178.717 176.600 -0.205 0.000 1.004 277 E CA 1.538 57.833 56.400 -0.175 0.000 0.805 277 E CB -0.423 29.211 29.700 -0.110 0.000 0.744 277 E HN 0.524 nan 8.360 nan 0.000 0.451 278 L N 0.433 121.489 121.223 -0.279 0.000 1.990 278 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 278 L C 2.642 179.423 176.870 -0.148 0.000 1.072 278 L CA 1.515 56.223 54.840 -0.221 0.000 0.755 278 L CB -0.596 41.327 42.059 -0.227 0.000 0.889 278 L HN 0.104 nan 8.230 nan 0.000 0.432 279 A N -0.221 122.491 122.820 -0.181 0.000 1.865 279 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 279 A C 2.314 179.864 177.584 -0.058 0.000 1.191 279 A CA 1.897 53.870 52.037 -0.107 0.000 0.623 279 A CB -0.482 18.396 19.000 -0.202 0.000 0.826 279 A HN 0.307 nan 8.150 nan 0.000 0.444 280 K N -0.953 119.388 120.400 -0.099 0.000 2.015 280 K HA -0.174 4.146 4.320 -0.000 0.000 0.216 280 K C 2.149 178.674 176.600 -0.125 0.000 1.052 280 K CA 2.078 58.364 56.287 -0.001 0.000 0.937 280 K CB -0.752 31.749 32.500 0.003 0.000 0.719 280 K HN 0.540 nan 8.250 nan 0.000 0.446 281 T N 1.344 115.801 114.554 -0.160 0.000 2.685 281 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 281 T C 1.233 175.697 174.700 -0.393 0.000 1.034 281 T CA 1.660 63.622 62.100 -0.230 0.000 1.149 281 T CB -0.292 68.498 68.868 -0.131 0.000 0.860 281 T HN 0.366 nan 8.240 nan 0.000 0.449 282 N N 0.196 118.748 118.700 -0.247 0.000 2.268 282 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 282 N C -0.816 174.653 175.510 -0.069 0.000 1.124 282 N CA -0.153 52.807 53.050 -0.150 0.000 0.838 282 N CB 0.183 38.670 38.487 0.000 0.000 0.994 282 N HN 0.460 nan 8.380 nan 0.000 0.489 283 H N -0.053 119.069 119.070 0.088 0.000 2.692 283 H HA -0.147 4.409 4.556 -0.000 0.000 0.316 283 H C -0.225 175.194 175.328 0.152 0.000 1.176 283 H CA 0.675 56.785 56.048 0.103 0.000 1.142 283 H CB -2.087 27.722 29.762 0.079 0.000 1.475 283 H HN 0.396 nan 8.280 nan 0.000 0.423 284 I N 1.075 121.772 120.570 0.211 0.000 2.331 284 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 284 I C 0.844 177.067 176.117 0.176 0.000 0.998 284 I CA -0.458 61.009 61.300 0.279 0.000 1.267 284 I CB 1.442 39.580 38.000 0.229 0.000 1.386 284 I HN -0.009 nan 8.210 nan 0.000 0.476 285 E N 5.882 125.986 120.200 -0.160 0.000 2.290 285 E HA 0.231 4.581 4.350 -0.000 0.000 0.277 285 E C -1.212 175.301 176.600 -0.145 0.000 1.035 285 E CA 0.232 56.438 56.400 -0.323 0.000 0.873 285 E CB 0.507 29.804 29.700 -0.670 0.000 1.029 285 E HN 0.370 nan 8.360 nan 0.000 0.419 286 Y N 0.480 120.709 120.300 -0.118 0.000 2.609 286 Y HA 0.779 5.329 4.550 -0.000 0.000 0.342 286 Y C -0.976 174.912 175.900 -0.021 0.000 1.058 286 Y CA -1.504 56.566 58.100 -0.050 0.000 1.055 286 Y CB 1.351 39.798 38.460 -0.022 0.000 1.292 286 Y HN 0.133 nan 8.280 nan 0.000 0.476 287 K N 1.117 121.587 120.400 0.116 0.000 2.427 287 K HA 0.630 4.950 4.320 -0.000 0.000 0.252 287 K C -1.806 174.913 176.600 0.199 0.000 0.931 287 K CA -0.751 55.572 56.287 0.060 0.000 0.793 287 K CB 2.467 34.989 32.500 0.036 0.000 1.211 287 K HN 0.675 nan 8.250 nan 0.000 0.426 288 V N 4.130 124.156 119.914 0.187 0.000 2.408 288 V HA 0.203 4.323 4.120 -0.000 0.000 0.267 288 V C -0.250 175.863 176.094 0.032 0.000 1.047 288 V CA -0.159 62.211 62.300 0.116 0.000 0.937 288 V CB 0.850 32.747 31.823 0.123 0.000 0.999 288 V HN 0.696 nan 8.190 nan 0.000 0.472 289 D N 4.090 124.463 120.400 -0.045 0.000 2.340 289 D HA 0.587 5.227 4.640 -0.000 0.000 0.243 289 D C -0.448 175.710 176.300 -0.237 0.000 0.988 289 D CA -0.314 53.627 54.000 -0.098 0.000 0.959 289 D CB 2.691 43.488 40.800 -0.005 0.000 1.226 289 D HN 0.301 nan 8.370 nan 0.000 0.509 290 I N 1.978 122.461 120.570 -0.145 0.000 2.410 290 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 290 I C -0.976 175.133 176.117 -0.013 0.000 1.009 290 I CA -0.800 60.413 61.300 -0.144 0.000 1.111 290 I CB 1.051 39.007 38.000 -0.073 0.000 1.262 290 I HN 0.130 nan 8.210 nan 0.000 0.443 291 Y N 7.600 127.896 120.300 -0.006 0.000 2.594 291 Y HA 0.288 4.838 4.550 -0.000 0.000 0.342 291 Y C -1.550 174.269 175.900 -0.136 0.000 1.010 291 Y CA -3.292 54.785 58.100 -0.037 0.000 1.270 291 Y CB -0.156 38.328 38.460 0.039 0.000 1.125 291 Y HN 0.437 nan 8.280 nan 0.000 0.513 292 P HA -0.107 nan 4.420 nan 0.000 0.234 292 P C -0.845 176.129 177.300 -0.544 0.000 1.167 292 P CA 1.063 63.890 63.100 -0.455 0.000 0.763 292 P CB 0.071 31.333 31.700 -0.730 0.000 0.835 293 Y N -0.594 119.763 120.300 0.096 0.000 2.426 293 Y HA 0.584 5.134 4.550 -0.000 0.000 0.325 293 Y C 0.661 176.608 175.900 0.079 0.000 0.989 293 Y CA -1.103 57.034 58.100 0.061 0.000 1.284 293 Y CB -0.066 38.413 38.460 0.032 0.000 1.104 293 Y HN 0.031 nan 8.280 nan 0.000 0.481 304 A N -0.542 122.288 122.820 0.017 0.000 1.999 304 A HA 0.177 4.497 4.320 -0.000 0.000 0.261 304 A C 1.086 178.741 177.584 0.119 0.000 1.316 304 A CA 1.786 53.864 52.037 0.069 0.000 0.752 304 A CB -1.351 17.529 19.000 -0.200 0.000 1.166 304 A HN 2.503 nan 8.150 nan 0.000 0.311 305 G N -0.378 108.544 108.800 0.204 0.000 4.867 305 G HA2 0.521 4.481 3.960 -0.000 0.000 0.258 305 G HA3 0.521 4.481 3.960 -0.000 0.000 0.258 305 G C -0.482 174.380 174.900 -0.063 0.000 0.999 305 G CA -0.299 44.823 45.100 0.036 0.000 0.797 305 G HN 0.451 nan 8.290 nan 0.000 0.505 306 F N 0.126 120.099 119.950 0.038 0.000 2.556 306 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 306 F C -0.503 175.307 175.800 0.018 0.000 1.106 306 F CA -1.175 56.844 58.000 0.031 0.000 0.911 306 F CB 2.517 41.548 39.000 0.051 0.000 1.190 306 F HN -0.019 nan 8.300 nan 0.000 0.448 307 D N 3.281 123.775 120.400 0.157 0.000 2.455 307 D HA 0.413 5.053 4.640 -0.000 0.000 0.234 307 D C -1.144 175.178 176.300 0.036 0.000 1.224 307 D CA 0.481 54.527 54.000 0.077 0.000 0.999 307 D CB 0.123 40.945 40.800 0.037 0.000 1.072 307 D HN 0.189 nan 8.370 nan 0.000 0.514 308 V N 3.384 123.282 119.914 -0.027 0.000 2.932 308 V HA 0.274 4.394 4.120 -0.000 0.000 0.307 308 V C -0.104 175.792 176.094 -0.329 0.000 1.147 308 V CA -1.201 60.998 62.300 -0.167 0.000 0.951 308 V CB 2.382 34.089 31.823 -0.194 0.000 1.031 308 V HN 0.231 nan 8.190 nan 0.000 0.426 309 K N 2.332 122.542 120.400 -0.318 0.000 2.322 309 K HA 0.484 4.804 4.320 -0.000 0.000 0.283 309 K C -0.864 175.565 176.600 -0.284 0.000 1.042 309 K CA -0.260 55.797 56.287 -0.384 0.000 0.958 309 K CB 0.479 32.620 32.500 -0.599 0.000 0.984 309 K HN 0.680 nan 8.250 nan 0.000 0.473 310 H N 0.142 119.272 119.070 0.100 0.000 2.469 310 H HA 0.539 5.095 4.556 -0.000 0.000 0.342 310 H C -0.729 174.754 175.328 0.259 0.000 1.115 310 H CA -0.479 55.687 56.048 0.196 0.000 1.204 310 H CB 1.831 31.735 29.762 0.237 0.000 1.492 310 H HN 0.755 nan 8.280 nan 0.000 0.499 311 A N 3.267 126.230 122.820 0.239 0.000 2.566 311 A HA 0.656 4.976 4.320 -0.000 0.000 0.292 311 A C -1.798 175.602 177.584 -0.308 0.000 1.112 311 A CA -0.723 51.245 52.037 -0.114 0.000 0.707 311 A CB 1.691 20.614 19.000 -0.128 0.000 1.302 311 A HN 0.622 nan 8.150 nan 0.000 0.409 312 L N 2.926 123.806 121.223 -0.572 0.000 2.516 312 L HA 0.622 4.962 4.340 -0.000 0.000 0.267 312 L C -1.438 175.307 176.870 -0.208 0.000 0.957 312 L CA -0.672 53.951 54.840 -0.361 0.000 0.860 312 L CB 1.362 43.116 42.059 -0.509 0.000 1.265 312 L HN 0.928 nan 8.230 nan 0.000 0.403 313 I N 1.579 122.106 120.570 -0.072 0.000 3.445 313 I HA 1.026 5.196 4.170 -0.000 0.000 0.303 313 I C -0.472 175.690 176.117 0.075 0.000 1.129 313 I CA -0.626 60.678 61.300 0.008 0.000 0.989 313 I CB 1.974 39.961 38.000 -0.021 0.000 1.314 313 I HN 0.636 nan 8.210 nan 0.000 0.488 314 G N 0.541 109.400 108.800 0.097 0.000 2.358 314 G HA2 0.605 4.565 3.960 -0.000 0.000 0.301 314 G HA3 0.605 4.565 3.960 -0.000 0.000 0.301 314 G C -1.296 173.661 174.900 0.094 0.000 1.539 314 G CA -0.211 44.942 45.100 0.088 0.000 0.893 314 G HN 1.129 nan 8.290 nan 0.000 0.636 315 A N -0.379 122.480 122.820 0.066 0.000 2.425 315 A HA 0.716 5.036 4.320 -0.000 0.000 0.242 315 A C 1.149 178.762 177.584 0.047 0.000 1.077 315 A CA 0.647 52.722 52.037 0.064 0.000 0.781 315 A CB 0.339 19.366 19.000 0.046 0.000 1.020 315 A HN 2.174 nan 8.150 nan 0.000 0.494 316 G N 0.496 109.323 108.800 0.045 0.000 2.380 316 G HA2 0.492 4.452 3.960 -0.000 0.000 0.262 316 G HA3 0.492 4.452 3.960 -0.000 0.000 0.262 316 G C -0.073 174.820 174.900 -0.011 0.000 1.243 316 G CA -0.121 44.994 45.100 0.025 0.000 0.865 316 G HN 1.149 nan 8.290 nan 0.000 0.513 317 I N 1.064 121.621 120.570 -0.021 0.000 2.534 317 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 317 I C -1.571 174.535 176.117 -0.020 0.000 1.077 317 I CA -0.963 60.323 61.300 -0.024 0.000 1.051 317 I CB 2.244 40.228 38.000 -0.027 0.000 1.234 317 I HN 0.379 nan 8.210 nan 0.000 0.425 318 D N 4.465 124.856 120.400 -0.014 0.000 2.255 318 D HA 0.142 4.782 4.640 -0.000 0.000 0.249 318 D C 0.614 176.919 176.300 0.008 0.000 1.078 318 D CA 0.658 54.657 54.000 -0.001 0.000 0.896 318 D CB 1.530 42.324 40.800 -0.010 0.000 1.194 318 D HN 0.868 nan 8.370 nan 0.000 0.429 319 S N 2.076 117.788 115.700 0.020 0.000 3.561 319 S HA -0.236 4.234 4.470 -0.000 0.000 0.318 319 S C 0.085 174.673 174.600 -0.020 0.000 1.181 319 S CA 1.063 59.280 58.200 0.028 0.000 0.916 319 S CB -1.738 61.513 63.200 0.085 0.000 0.966 319 S HN 0.682 nan 8.310 nan 0.000 0.550 320 S N 0.350 116.035 115.700 -0.025 0.000 2.953 320 S HA 0.287 4.757 4.470 -0.000 0.000 0.348 320 S C 1.403 175.952 174.600 -0.084 0.000 1.215 320 S CA 2.394 60.564 58.200 -0.049 0.000 1.019 320 S CB -0.653 62.526 63.200 -0.035 0.000 0.726 320 S HN 2.392 nan 8.310 nan 0.000 0.503 321 H N -0.424 118.581 119.070 -0.109 0.000 4.339 321 H HA -0.225 4.331 4.556 -0.000 0.000 0.128 321 H C 1.390 176.550 175.328 -0.281 0.000 0.719 321 H CA 2.506 58.471 56.048 -0.139 0.000 1.252 321 H CB -2.193 27.530 29.762 -0.066 0.000 0.741 321 H HN 1.485 nan 8.280 nan 0.000 0.528 322 A N 0.188 122.785 122.820 -0.371 0.000 3.129 322 A HA 0.653 4.973 4.320 -0.000 0.000 0.200 322 A C 0.631 177.674 177.584 -0.901 0.000 1.924 322 A CA 0.876 52.419 52.037 -0.824 0.000 0.781 322 A CB 0.072 18.618 19.000 -0.758 0.000 1.283 322 A HN 0.949 nan 8.150 nan 0.000 0.467 323 F N 1.263 121.161 119.950 -0.088 0.000 2.375 323 F HA 0.432 4.959 4.527 -0.000 0.000 0.361 323 F C -0.073 175.682 175.800 -0.074 0.000 1.117 323 F CA -0.429 57.515 58.000 -0.093 0.000 1.037 323 F CB 1.204 40.152 39.000 -0.088 0.000 1.192 323 F HN 0.304 nan 8.300 nan 0.000 0.452 324 E N 3.303 123.527 120.200 0.041 0.000 2.231 324 E HA 0.607 4.957 4.350 -0.000 0.000 0.277 324 E C -0.509 176.105 176.600 0.025 0.000 0.999 324 E CA -0.974 55.431 56.400 0.009 0.000 0.827 324 E CB 2.373 32.058 29.700 -0.025 0.000 1.101 324 E HN 0.527 nan 8.360 nan 0.000 0.393 325 R N 1.296 121.806 120.500 0.017 0.000 2.584 325 R HA 0.387 4.727 4.340 -0.000 0.000 0.276 325 R C -1.287 175.038 176.300 0.043 0.000 1.046 325 R CA -0.266 55.851 56.100 0.028 0.000 0.906 325 R CB 2.320 32.611 30.300 -0.015 0.000 1.215 325 R HN 0.581 nan 8.270 nan 0.000 0.449 326 T N 0.459 115.068 114.554 0.093 0.000 2.804 326 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 326 T C -1.678 173.157 174.700 0.225 0.000 1.099 326 T CA -0.495 61.663 62.100 0.095 0.000 1.011 326 T CB 1.229 70.117 68.868 0.033 0.000 1.291 326 T HN 0.603 nan 8.240 nan 0.000 0.523 327 H N 0.827 119.911 119.070 0.024 0.000 2.569 327 H HA 0.343 4.899 4.556 -0.000 0.000 0.357 327 H C 1.205 176.519 175.328 -0.022 0.000 1.153 327 H CA -0.096 55.930 56.048 -0.036 0.000 1.193 327 H CB 2.183 31.859 29.762 -0.144 0.000 1.602 327 H HN 0.956 nan 8.280 nan 0.000 0.523 328 E N 1.670 121.391 120.200 -0.799 0.000 2.130 328 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 328 E C 1.435 177.953 176.600 -0.137 0.000 0.998 328 E CA 1.902 58.061 56.400 -0.401 0.000 0.806 328 E CB -0.039 29.418 29.700 -0.405 0.000 0.738 328 E HN 0.584 nan 8.360 nan 0.000 0.459 329 S N 1.145 116.898 115.700 0.088 0.000 2.365 329 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 329 S C 2.259 177.011 174.600 0.253 0.000 1.039 329 S CA 1.524 59.879 58.200 0.259 0.000 1.033 329 S CB -0.806 62.697 63.200 0.504 0.000 0.887 329 S HN 0.365 nan 8.310 nan 0.000 0.447 330 S N 1.710 117.559 115.700 0.249 0.000 2.359 330 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 330 S C 1.824 176.501 174.600 0.128 0.000 1.035 330 S CA 1.434 59.752 58.200 0.197 0.000 1.018 330 S CB -0.730 62.530 63.200 0.101 0.000 0.876 330 S HN 0.563 nan 8.310 nan 0.000 0.448 331 I N 1.586 122.189 120.570 0.055 0.000 2.208 331 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 331 I C 2.748 178.865 176.117 0.001 0.000 1.097 331 I CA 1.217 62.532 61.300 0.025 0.000 1.363 331 I CB -0.502 37.498 38.000 -0.000 0.000 1.051 331 I HN 0.379 nan 8.210 nan 0.000 0.413 332 A N 0.153 122.941 122.820 -0.054 0.000 1.873 332 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 332 A C 2.089 179.591 177.584 -0.138 0.000 1.186 332 A CA 1.776 53.717 52.037 -0.159 0.000 0.616 332 A CB -1.101 17.756 19.000 -0.239 0.000 0.823 332 A HN 0.440 nan 8.150 nan 0.000 0.442 333 H N -0.851 118.236 119.070 0.029 0.000 2.319 333 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 333 H C 2.394 177.757 175.328 0.058 0.000 1.092 333 H CA 2.020 58.101 56.048 0.056 0.000 1.302 333 H CB -0.233 29.582 29.762 0.089 0.000 1.373 333 H HN 0.435 nan 8.280 nan 0.000 0.497 334 T N 0.264 114.917 114.554 0.165 0.000 2.652 334 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 334 T C 1.781 176.542 174.700 0.102 0.000 1.039 334 T CA 1.567 63.740 62.100 0.121 0.000 1.153 334 T CB -0.228 68.698 68.868 0.096 0.000 0.863 334 T HN 0.441 nan 8.240 nan 0.000 0.428 335 E N 0.545 120.783 120.200 0.063 0.000 2.114 335 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 335 E C 2.457 179.108 176.600 0.084 0.000 1.008 335 E CA 1.176 57.607 56.400 0.052 0.000 0.810 335 E CB -0.218 29.458 29.700 -0.040 0.000 0.739 335 E HN 0.492 nan 8.360 nan 0.000 0.456 336 A N 1.114 123.968 122.820 0.056 0.000 1.858 336 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 336 A C 2.176 179.867 177.584 0.179 0.000 1.190 336 A CA 0.933 53.027 52.037 0.094 0.000 0.617 336 A CB -0.694 18.341 19.000 0.058 0.000 0.827 336 A HN 0.240 nan 8.150 nan 0.000 0.443 337 L N -0.161 121.154 121.223 0.152 0.000 1.989 337 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 337 L C 2.569 179.548 176.870 0.182 0.000 1.071 337 L CA 1.840 56.763 54.840 0.137 0.000 0.749 337 L CB -0.425 41.692 42.059 0.097 0.000 0.890 337 L HN 0.278 nan 8.230 nan 0.000 0.431 338 V N -0.828 119.198 119.914 0.186 0.000 2.380 338 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 338 V C 2.114 178.367 176.094 0.265 0.000 1.063 338 V CA 2.182 64.624 62.300 0.235 0.000 1.055 338 V CB -0.774 31.170 31.823 0.203 0.000 0.657 338 V HN 0.520 nan 8.190 nan 0.000 0.455 339 Y N 1.169 121.546 120.300 0.128 0.000 2.133 339 Y HA -0.161 4.389 4.550 -0.000 0.000 0.287 339 Y C 2.405 178.359 175.900 0.090 0.000 1.134 339 Y CA 1.777 59.936 58.100 0.099 0.000 1.133 339 Y CB -0.550 37.945 38.460 0.058 0.000 0.987 339 Y HN 0.137 nan 8.280 nan 0.000 0.502 340 A N -0.444 122.497 122.820 0.202 0.000 1.972 340 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 340 A C 2.150 179.750 177.584 0.025 0.000 1.169 340 A CA 1.699 53.792 52.037 0.094 0.000 0.635 340 A CB -1.589 17.496 19.000 0.142 0.000 0.810 340 A HN 0.801 nan 8.150 nan 0.000 0.446 341 Y N 0.152 120.442 120.300 -0.017 0.000 2.070 341 Y HA -0.018 4.532 4.550 -0.000 0.000 0.279 341 Y C 1.422 177.331 175.900 0.015 0.000 1.134 341 Y CA 1.487 59.594 58.100 0.012 0.000 1.113 341 Y CB -0.610 37.870 38.460 0.033 0.000 0.981 341 Y HN 0.099 nan 8.280 nan 0.000 0.487 345 N N 0.168 118.952 118.700 0.140 0.000 2.493 345 N HA 0.419 5.159 4.740 -0.000 0.000 0.275 345 N C -0.413 175.133 175.510 0.060 0.000 1.186 345 N CA -0.611 52.569 53.050 0.218 0.000 0.978 345 N CB 0.689 39.250 38.487 0.123 0.000 1.184 345 N HN 0.523 nan 8.380 nan 0.000 0.487 346 L N 1.876 123.089 121.223 -0.016 0.000 2.514 346 L HA 0.010 4.350 4.340 -0.000 0.000 0.280 346 L C 0.845 177.595 176.870 -0.200 0.000 1.223 346 L CA -0.244 54.441 54.840 -0.258 0.000 0.864 346 L CB 0.047 41.883 42.059 -0.372 0.000 1.118 346 L HN 0.539 nan 8.230 nan 0.000 0.494 347 I N 1.804 122.225 120.570 -0.247 0.000 2.906 347 I HA 0.071 4.241 4.170 -0.000 0.000 0.301 347 I C 0.867 176.911 176.117 -0.122 0.000 1.221 347 I CA 0.350 61.511 61.300 -0.232 0.000 1.435 347 I CB 0.058 37.959 38.000 -0.165 0.000 1.345 347 I HN 0.780 nan 8.210 nan 0.000 0.558 348 E N 0.000 120.141 120.200 -0.098 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 348 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440