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_F 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 0.000 175.010 175.328 -0.530 0.000 0.993 3 H CA 0.000 55.806 56.048 -0.403 0.000 1.023 3 H CB 0.000 29.615 29.762 -0.246 0.000 1.292 4 H N -1.853 117.199 119.070 -0.029 0.000 1.955 4 H HA 0.111 4.667 4.556 0.000 0.000 0.196 4 H C 2.067 177.381 175.328 -0.025 0.000 0.891 4 H CA 1.092 57.122 56.048 -0.030 0.000 1.001 4 H CB 0.086 29.821 29.762 -0.045 0.000 1.195 4 H HN 0.343 nan 8.280 nan 0.000 0.384 5 T N 2.011 116.639 114.554 0.123 0.000 2.812 5 T HA -0.131 4.219 4.350 0.000 0.000 0.264 5 T C 1.824 176.525 174.700 0.001 0.000 1.042 5 T CA 1.715 63.841 62.100 0.044 0.000 1.140 5 T CB -0.112 68.766 68.868 0.016 0.000 0.870 5 T HN 0.465 nan 8.240 nan 0.000 0.445 6 K N 2.044 122.430 120.400 -0.024 0.000 2.059 6 K HA -0.223 4.097 4.320 0.000 0.000 0.212 6 K C 1.969 178.564 176.600 -0.009 0.000 1.050 6 K CA 2.008 58.276 56.287 -0.032 0.000 0.927 6 K CB -0.330 32.140 32.500 -0.050 0.000 0.714 6 K HN 0.355 nan 8.250 nan 0.000 0.447 7 E N 0.819 121.018 120.200 -0.001 0.000 2.072 7 E HA -0.059 4.291 4.350 0.000 0.000 0.191 7 E C 0.577 177.211 176.600 0.056 0.000 0.985 7 E CA 1.089 57.507 56.400 0.030 0.000 0.801 7 E CB -0.222 29.497 29.700 0.031 0.000 0.750 7 E HN 0.376 nan 8.360 nan 0.000 0.452 11 L N 2.496 123.751 121.223 0.052 0.000 2.017 11 L HA 0.037 4.377 4.340 0.000 0.000 0.208 11 L C 2.305 179.154 176.870 -0.033 0.000 1.073 11 L CA 1.698 56.556 54.840 0.029 0.000 0.745 11 L CB -0.565 41.519 42.059 0.042 0.000 0.894 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 I N -0.393 120.162 120.570 -0.024 0.000 2.185 12 I HA -0.388 3.782 4.170 0.000 0.000 0.246 12 I C 2.579 178.664 176.117 -0.054 0.000 1.088 12 I CA 1.856 63.132 61.300 -0.040 0.000 1.347 12 I CB -0.494 37.494 38.000 -0.019 0.000 1.041 12 I HN 0.331 nan 8.210 nan 0.000 0.415 13 K N 0.756 121.134 120.400 -0.036 0.000 2.155 13 K HA -0.150 4.170 4.320 0.000 0.000 0.203 13 K C 1.965 178.518 176.600 -0.077 0.000 1.052 13 K CA 1.095 57.358 56.287 -0.040 0.000 0.948 13 K CB 0.100 32.592 32.500 -0.014 0.000 0.728 13 K HN 0.323 nan 8.250 nan 0.000 0.448 14 E N 0.531 120.680 120.200 -0.086 0.000 2.051 14 E HA -0.183 4.167 4.350 0.000 0.000 0.192 14 E C 2.004 178.412 176.600 -0.320 0.000 0.991 14 E CA 1.176 57.478 56.400 -0.164 0.000 0.799 14 E CB 0.012 29.665 29.700 -0.078 0.000 0.748 14 E HN 0.232 nan 8.360 nan 0.000 0.449 15 L N 0.345 121.397 121.223 -0.286 0.000 1.988 15 L HA -0.169 4.171 4.340 0.000 0.000 0.207 15 L C 2.498 179.218 176.870 -0.250 0.000 1.071 15 L CA 0.719 55.367 54.840 -0.320 0.000 0.744 15 L CB -0.523 41.408 42.059 -0.214 0.000 0.893 15 L HN 0.051 nan 8.230 nan 0.000 0.433 16 V N -0.485 119.327 119.914 -0.169 0.000 2.439 16 V HA -0.330 3.790 4.120 0.000 0.000 0.253 16 V C 2.436 178.431 176.094 -0.165 0.000 1.074 16 V CA 2.095 64.310 62.300 -0.142 0.000 1.076 16 V CB -0.493 31.291 31.823 -0.064 0.000 0.664 16 V HN 0.396 nan 8.190 nan 0.000 0.461 17 S N -1.102 114.500 115.700 -0.163 0.000 2.522 17 S HA 0.225 4.695 4.470 0.000 0.000 0.227 17 S C 0.758 175.252 174.600 -0.176 0.000 0.986 17 S CA 0.392 58.507 58.200 -0.142 0.000 0.929 17 S CB -0.139 62.992 63.200 -0.115 0.000 0.769 17 S HN 0.458 nan 8.310 nan 0.000 0.529 18 I N 3.070 123.495 120.570 -0.241 0.000 2.330 18 I HA 0.275 4.445 4.170 0.000 0.000 0.286 18 I C -2.715 173.270 176.117 -0.220 0.000 1.025 18 I CA -2.593 58.562 61.300 -0.242 0.000 1.197 18 I CB 1.317 39.108 38.000 -0.348 0.000 1.358 18 I HN -0.183 nan 8.210 nan 0.000 0.467 19 P HA -0.004 nan 4.420 nan 0.000 0.265 19 P C -0.398 176.786 177.300 -0.193 0.000 1.193 19 P CA 0.142 63.125 63.100 -0.194 0.000 0.765 19 P CB 0.506 32.121 31.700 -0.141 0.000 0.823 20 S N 2.157 117.734 115.700 -0.206 0.000 2.708 20 S HA 0.312 4.782 4.470 0.000 0.000 0.141 20 S C -2.846 171.669 174.600 -0.142 0.000 1.349 20 S CA -1.326 56.767 58.200 -0.180 0.000 1.206 20 S CB 0.268 63.378 63.200 -0.150 0.000 1.603 20 S HN 0.172 nan 8.310 nan 0.000 0.415 21 P HA 0.264 nan 4.420 nan 0.000 0.274 21 P C 0.058 177.356 177.300 -0.003 0.000 1.231 21 P CA 0.002 63.086 63.100 -0.026 0.000 0.790 21 P CB 0.703 32.425 31.700 0.036 0.000 0.951 22 S N 0.649 116.397 115.700 0.080 0.000 2.593 22 S HA 0.265 4.735 4.470 0.000 0.000 0.300 22 S C 1.576 176.267 174.600 0.151 0.000 1.267 22 S CA 1.493 59.746 58.200 0.090 0.000 1.065 22 S CB -0.890 62.372 63.200 0.104 0.000 0.807 22 S HN 0.909 nan 8.310 nan 0.000 0.499 23 G N 3.197 112.041 108.800 0.072 0.000 2.234 23 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 23 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 23 G C 0.064 174.832 174.900 -0.221 0.000 0.997 23 G CA 0.135 45.316 45.100 0.135 0.000 0.623 23 G HN 0.697 nan 8.290 nan 0.000 0.514 24 N N 0.567 118.911 118.700 -0.594 0.000 2.752 24 N HA 0.459 5.200 4.740 0.000 0.000 0.260 24 N C 0.832 176.093 175.510 -0.415 0.000 1.562 24 N CA 0.604 53.164 53.050 -0.817 0.000 0.788 24 N CB 0.555 37.970 38.487 -1.787 0.000 1.192 24 N HN 0.339 nan 8.380 nan 0.000 0.503 25 T N -2.834 111.581 114.554 -0.232 0.000 3.040 25 T HA 0.297 4.647 4.350 0.000 0.000 0.266 25 T C 1.648 176.288 174.700 -0.099 0.000 1.005 25 T CA 0.293 62.307 62.100 -0.145 0.000 0.906 25 T CB 0.383 69.200 68.868 -0.085 0.000 1.082 25 T HN 0.160 nan 8.240 nan 0.000 0.531 26 A N 2.471 125.232 122.820 -0.099 0.000 1.997 26 A HA -0.155 4.165 4.320 0.000 0.000 0.221 26 A C 2.409 179.968 177.584 -0.042 0.000 1.172 26 A CA 1.502 53.504 52.037 -0.059 0.000 0.645 26 A CB -0.562 18.407 19.000 -0.053 0.000 0.813 26 A HN 0.369 nan 8.150 nan 0.000 0.454 27 K N -0.631 119.733 120.400 -0.059 0.000 1.984 27 K HA -0.043 4.277 4.320 0.000 0.000 0.209 27 K C 1.950 178.552 176.600 0.004 0.000 1.046 27 K CA 1.520 57.788 56.287 -0.033 0.000 0.934 27 K CB -0.456 32.007 32.500 -0.062 0.000 0.717 27 K HN 0.560 nan 8.250 nan 0.000 0.438 28 I N 1.025 121.573 120.570 -0.037 0.000 2.361 28 I HA -0.279 3.891 4.170 0.000 0.000 0.251 28 I C 1.959 178.114 176.117 0.064 0.000 1.133 28 I CA 0.917 62.207 61.300 -0.017 0.000 1.413 28 I CB 0.073 38.011 38.000 -0.104 0.000 1.073 28 I HN 0.107 nan 8.210 nan 0.000 0.424 29 I N 0.841 121.424 120.570 0.022 0.000 2.202 29 I HA -0.309 3.861 4.170 0.000 0.000 0.242 29 I C 2.044 178.179 176.117 0.030 0.000 1.091 29 I CA 1.663 62.977 61.300 0.023 0.000 1.368 29 I CB -0.589 37.412 38.000 0.002 0.000 1.058 29 I HN 0.216 nan 8.210 nan 0.000 0.410 30 N N 0.186 118.905 118.700 0.031 0.000 2.061 30 N HA -0.271 4.469 4.740 0.000 0.000 0.193 30 N C 1.828 177.358 175.510 0.033 0.000 1.030 30 N CA 1.572 54.634 53.050 0.020 0.000 0.856 30 N CB -0.363 38.137 38.487 0.022 0.000 1.023 30 N HN 0.276 nan 8.380 nan 0.000 0.424 31 F N 1.223 121.140 119.950 -0.054 0.000 2.091 31 F HA -0.187 4.340 4.527 0.000 0.000 0.299 31 F C 1.824 177.593 175.800 -0.051 0.000 1.103 31 F CA 1.437 59.409 58.000 -0.047 0.000 1.228 31 F CB -0.228 38.734 39.000 -0.064 0.000 0.984 31 F HN 0.035 nan 8.300 nan 0.000 0.477 32 I N 0.165 120.782 120.570 0.078 0.000 2.252 32 I HA -0.250 3.920 4.170 0.000 0.000 0.245 32 I C 2.325 178.346 176.117 -0.158 0.000 1.102 32 I CA 1.433 62.691 61.300 -0.069 0.000 1.385 32 I CB -0.652 37.345 38.000 -0.004 0.000 1.064 32 I HN 0.193 nan 8.210 nan 0.000 0.414 33 E N 0.959 121.093 120.200 -0.109 0.000 2.065 33 E HA -0.298 4.052 4.350 0.000 0.000 0.201 33 E C 1.860 178.346 176.600 -0.190 0.000 1.016 33 E CA 2.012 58.336 56.400 -0.127 0.000 0.818 33 E CB -0.367 29.287 29.700 -0.076 0.000 0.749 33 E HN 0.547 nan 8.360 nan 0.000 0.453 34 N N -0.469 118.104 118.700 -0.211 0.000 2.166 34 N HA -0.178 4.562 4.740 0.000 0.000 0.186 34 N C 1.665 176.971 175.510 -0.339 0.000 1.019 34 N CA 0.760 53.658 53.050 -0.253 0.000 0.856 34 N CB -0.172 38.172 38.487 -0.238 0.000 0.993 34 N HN 0.169 nan 8.380 nan 0.000 0.426 35 Y N 0.849 120.788 120.300 -0.600 0.000 2.274 35 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 35 Y C 1.791 177.174 175.900 -0.862 0.000 1.145 35 Y CA 0.971 58.681 58.100 -0.651 0.000 1.203 35 Y CB 0.052 38.117 38.460 -0.659 0.000 0.984 35 Y HN -0.015 nan 8.280 nan 0.000 0.533 36 V N -2.243 117.199 119.914 -0.787 0.000 3.596 36 V HA 0.065 4.185 4.120 0.000 0.000 0.289 36 V C 1.785 177.496 176.094 -0.638 0.000 1.336 36 V CA 0.661 62.217 62.300 -1.240 0.000 1.137 36 V CB -0.727 30.623 31.823 -0.788 0.000 0.966 36 V HN 0.379 nan 8.190 nan 0.000 0.428 37 S N 1.768 117.223 115.700 -0.408 0.000 2.381 37 S HA -0.267 4.203 4.470 0.000 0.000 0.230 37 S C 1.620 176.162 174.600 -0.096 0.000 1.052 37 S CA 1.994 60.075 58.200 -0.197 0.000 1.068 37 S CB -0.573 62.534 63.200 -0.155 0.000 0.918 37 S HN 0.677 nan 8.310 nan 0.000 0.448 38 E N -0.333 119.839 120.200 -0.047 0.000 2.478 38 E HA 0.110 4.460 4.350 0.000 0.000 0.194 38 E C -0.241 176.507 176.600 0.246 0.000 1.045 38 E CA -0.055 56.401 56.400 0.093 0.000 0.868 38 E CB -0.141 29.620 29.700 0.102 0.000 0.885 38 E HN 0.604 nan 8.360 nan 0.000 0.505 39 W N 1.613 122.875 121.300 -0.062 0.000 2.161 39 W HA 0.153 4.813 4.660 0.000 0.000 0.344 39 W C 1.634 178.131 176.519 -0.037 0.000 1.262 39 W CA -1.287 56.026 57.345 -0.053 0.000 1.270 39 W CB -0.164 29.263 29.460 -0.055 0.000 1.126 39 W HN -0.093 nan 8.180 nan 0.000 0.598 40 N N 0.298 119.099 118.700 0.168 0.000 2.192 40 N HA -0.170 4.570 4.740 0.000 0.000 0.188 40 N C 0.489 176.062 175.510 0.104 0.000 1.013 40 N CA 0.513 53.619 53.050 0.092 0.000 0.863 40 N CB -0.298 38.211 38.487 0.037 0.000 0.990 40 N HN 0.157 nan 8.380 nan 0.000 0.430 41 V N 2.078 122.085 119.914 0.156 0.000 2.617 41 V HA -0.078 4.042 4.120 0.000 0.000 0.304 41 V C 0.567 176.719 176.094 0.097 0.000 1.040 41 V CA -0.214 62.164 62.300 0.131 0.000 1.149 41 V CB 0.453 32.379 31.823 0.171 0.000 0.914 41 V HN 0.205 nan 8.190 nan 0.000 0.487 42 E N 4.209 124.460 120.200 0.085 0.000 2.351 42 E HA 0.106 4.456 4.350 0.000 0.000 0.266 42 E C -0.380 176.269 176.600 0.081 0.000 1.031 42 E CA 0.147 56.591 56.400 0.073 0.000 0.911 42 E CB 0.693 30.438 29.700 0.074 0.000 0.986 42 E HN 0.798 nan 8.360 nan 0.000 0.446 43 T N 4.659 119.246 114.554 0.054 0.000 2.829 43 T HA 0.453 4.803 4.350 0.000 0.000 0.280 43 T C -0.943 173.780 174.700 0.038 0.000 0.999 43 T CA -0.643 61.481 62.100 0.041 0.000 0.983 43 T CB 0.985 69.854 68.868 0.002 0.000 0.968 43 T HN 0.469 nan 8.240 nan 0.000 0.446 44 K N 2.843 123.268 120.400 0.041 0.000 2.562 44 K HA 0.423 4.743 4.320 0.000 0.000 0.267 44 K C -1.470 175.146 176.600 0.027 0.000 0.938 44 K CA -0.888 55.418 56.287 0.032 0.000 0.840 44 K CB 1.512 34.036 32.500 0.040 0.000 1.390 44 K HN 0.384 nan 8.250 nan 0.000 0.428 45 R N 3.101 123.612 120.500 0.019 0.000 2.239 45 R HA 0.218 4.558 4.340 0.000 0.000 0.332 45 R C -0.253 176.058 176.300 0.018 0.000 0.988 45 R CA -0.631 55.479 56.100 0.017 0.000 0.859 45 R CB 0.685 30.991 30.300 0.010 0.000 1.148 45 R HN 0.770 nan 8.270 nan 0.000 0.482 46 N N 1.366 120.078 118.700 0.020 0.000 2.056 46 N HA -0.217 4.523 4.740 0.000 0.000 0.265 46 N C 0.788 176.311 175.510 0.021 0.000 1.215 46 N CA 0.255 53.318 53.050 0.022 0.000 0.842 46 N CB 0.497 38.999 38.487 0.025 0.000 1.063 46 N HN 0.445 nan 8.380 nan 0.000 0.472 47 N N 1.450 120.164 118.700 0.024 0.000 2.331 47 N HA -0.080 4.660 4.740 0.000 0.000 0.180 47 N C 0.712 176.236 175.510 0.023 0.000 1.019 47 N CA 1.051 54.114 53.050 0.022 0.000 0.881 47 N CB 0.064 38.565 38.487 0.024 0.000 0.972 47 N HN 0.489 nan 8.380 nan 0.000 0.435 48 K N 0.042 120.459 120.400 0.027 0.000 2.504 48 K HA 0.057 4.377 4.320 0.000 0.000 0.195 48 K C 0.880 177.494 176.600 0.023 0.000 1.036 48 K CA 0.598 56.903 56.287 0.029 0.000 0.984 48 K CB 0.129 32.650 32.500 0.035 0.000 0.788 48 K HN 0.222 nan 8.250 nan 0.000 0.488 49 G N 0.846 109.657 108.800 0.019 0.000 2.157 49 G HA2 -0.278 3.682 3.960 0.000 0.000 0.239 49 G HA3 -0.278 3.682 3.960 0.000 0.000 0.239 49 G C 0.206 175.115 174.900 0.014 0.000 0.982 49 G CA 0.046 45.154 45.100 0.012 0.000 0.650 49 G HN 0.501 nan 8.290 nan 0.000 0.527 50 A N -0.382 122.451 122.820 0.023 0.000 2.257 50 A HA 0.846 5.166 4.320 0.000 0.000 0.289 50 A C 0.415 178.015 177.584 0.027 0.000 1.095 50 A CA -0.245 51.809 52.037 0.028 0.000 0.836 50 A CB 0.629 19.651 19.000 0.037 0.000 1.111 50 A HN 0.796 nan 8.150 nan 0.000 0.497 51 L N 0.890 122.133 121.223 0.033 0.000 2.331 51 L HA 0.494 4.834 4.340 0.000 0.000 0.275 51 L C -0.726 176.177 176.870 0.055 0.000 1.022 51 L CA -0.482 54.380 54.840 0.037 0.000 0.812 51 L CB 1.451 43.528 42.059 0.031 0.000 1.257 51 L HN 0.498 nan 8.230 nan 0.000 0.435 52 I N 4.459 125.067 120.570 0.064 0.000 2.411 52 I HA 0.353 4.523 4.170 0.000 0.000 0.284 52 I C -0.497 175.707 176.117 0.145 0.000 1.012 52 I CA -0.367 60.991 61.300 0.097 0.000 1.119 52 I CB 1.668 39.702 38.000 0.057 0.000 1.261 52 I HN 0.406 nan 8.210 nan 0.000 0.448 53 L N 5.747 127.098 121.223 0.214 0.000 2.272 53 L HA 0.494 4.834 4.340 0.000 0.000 0.289 53 L C 0.050 177.132 176.870 0.353 0.000 1.032 53 L CA -0.246 54.735 54.840 0.234 0.000 0.810 53 L CB 1.476 43.642 42.059 0.178 0.000 1.205 53 L HN 0.515 nan 8.230 nan 0.000 0.422 54 T N 2.740 117.443 114.554 0.249 0.000 2.786 54 T HA 0.437 4.787 4.350 0.000 0.000 0.283 54 T C -0.109 174.663 174.700 0.119 0.000 0.992 54 T CA -0.365 61.843 62.100 0.179 0.000 0.954 54 T CB 1.934 70.901 68.868 0.165 0.000 0.934 54 T HN 0.206 nan 8.240 nan 0.000 0.440 55 V N 4.750 124.738 119.914 0.123 0.000 2.370 55 V HA 0.358 4.478 4.120 0.000 0.000 0.279 55 V C 0.615 176.675 176.094 -0.056 0.000 1.029 55 V CA -1.011 61.331 62.300 0.070 0.000 0.870 55 V CB 1.219 33.131 31.823 0.148 0.000 0.984 55 V HN 0.707 nan 8.190 nan 0.000 0.451 56 K N 2.961 123.324 120.400 -0.061 0.000 2.412 56 K HA 0.359 4.679 4.320 0.000 0.000 0.281 56 K C 0.515 177.064 176.600 -0.086 0.000 1.027 56 K CA 0.195 56.424 56.287 -0.097 0.000 0.989 56 K CB 1.154 33.621 32.500 -0.055 0.000 0.935 56 K HN 0.937 nan 8.250 nan 0.000 0.475 57 G N 1.550 110.284 108.800 -0.110 0.000 2.597 57 G HA2 0.135 4.095 3.960 0.000 0.000 0.317 57 G HA3 0.135 4.095 3.960 0.000 0.000 0.317 57 G C 0.567 175.408 174.900 -0.099 0.000 1.230 57 G CA -0.472 44.565 45.100 -0.106 0.000 0.996 57 G HN 0.630 nan 8.290 nan 0.000 0.490 58 K N -0.641 119.680 120.400 -0.131 0.000 2.044 58 K HA -0.149 4.171 4.320 0.000 0.000 0.210 58 K C 0.719 177.265 176.600 -0.090 0.000 1.049 58 K CA 1.132 57.350 56.287 -0.115 0.000 0.927 58 K CB -0.015 32.397 32.500 -0.147 0.000 0.713 58 K HN 0.409 nan 8.250 nan 0.000 0.443 59 N N 1.153 119.780 118.700 -0.121 0.000 2.437 59 N HA -0.031 4.709 4.740 0.000 0.000 0.243 59 N C -0.853 174.717 175.510 0.100 0.000 1.041 59 N CA 0.170 53.220 53.050 -0.000 0.000 0.940 59 N CB 1.404 39.915 38.487 0.041 0.000 1.133 59 N HN 0.072 nan 8.380 nan 0.000 0.506 60 D N 2.313 122.778 120.400 0.108 0.000 2.363 60 D HA 0.265 4.905 4.640 0.000 0.000 0.214 60 D C 1.204 177.684 176.300 0.299 0.000 1.093 60 D CA 0.090 54.205 54.000 0.192 0.000 0.837 60 D CB 0.427 41.294 40.800 0.111 0.000 0.948 60 D HN 0.568 nan 8.370 nan 0.000 0.507 61 A N -0.444 122.486 122.820 0.183 0.000 2.021 61 A HA 0.112 4.432 4.320 0.000 0.000 0.216 61 A C 0.730 178.331 177.584 0.030 0.000 1.163 61 A CA 0.584 52.677 52.037 0.093 0.000 0.676 61 A CB 0.110 19.149 19.000 0.065 0.000 0.818 61 A HN 0.272 nan 8.150 nan 0.000 0.453 62 Q N -0.356 119.529 119.800 0.142 0.000 2.285 62 Q HA 0.479 4.819 4.340 0.000 0.000 0.269 62 Q C -1.511 174.619 176.000 0.217 0.000 1.030 62 Q CA -0.326 55.510 55.803 0.054 0.000 0.788 62 Q CB 1.861 30.608 28.738 0.014 0.000 1.266 62 Q HN 0.721 nan 8.270 nan 0.000 0.438 63 H N 0.347 119.418 119.070 0.002 0.000 2.676 63 H HA 0.706 5.262 4.556 0.000 0.000 0.352 63 H C -0.737 174.554 175.328 -0.063 0.000 1.193 63 H CA -1.158 54.889 56.048 -0.001 0.000 1.243 63 H CB 2.093 31.910 29.762 0.092 0.000 1.751 63 H HN 0.310 nan 8.280 nan 0.000 0.567 64 R N 1.190 121.730 120.500 0.066 0.000 2.686 64 R HA 0.408 4.748 4.340 0.000 0.000 0.283 64 R C -2.137 174.130 176.300 -0.054 0.000 0.978 64 R CA -0.901 55.181 56.100 -0.030 0.000 0.897 64 R CB 1.284 31.509 30.300 -0.125 0.000 1.192 64 R HN 0.413 nan 8.270 nan 0.000 0.457 65 L N 4.449 125.627 121.223 -0.075 0.000 2.439 65 L HA 0.553 4.893 4.340 0.000 0.000 0.270 65 L C -2.132 174.556 176.870 -0.304 0.000 0.972 65 L CA -0.709 54.013 54.840 -0.198 0.000 0.836 65 L CB 1.638 43.592 42.059 -0.175 0.000 1.255 65 L HN 0.584 nan 8.230 nan 0.000 0.404 66 L N 3.842 124.859 121.223 -0.344 0.000 2.309 66 L HA 0.798 5.138 4.340 0.000 0.000 0.282 66 L C 0.471 177.250 176.870 -0.152 0.000 1.036 66 L CA 0.104 54.821 54.840 -0.206 0.000 0.806 66 L CB 1.883 43.892 42.059 -0.083 0.000 1.220 66 L HN 0.806 nan 8.230 nan 0.000 0.429 67 T N 2.023 116.507 114.554 -0.117 0.000 2.900 67 T HA 0.919 5.270 4.350 0.000 0.000 0.295 67 T C -1.374 173.369 174.700 0.073 0.000 1.044 67 T CA -0.355 61.723 62.100 -0.038 0.000 0.995 67 T CB 1.377 70.177 68.868 -0.113 0.000 1.072 67 T HN 0.775 nan 8.240 nan 0.000 0.473 68 A N 3.499 126.385 122.820 0.109 0.000 2.547 68 A HA 0.706 5.026 4.320 0.000 0.000 0.297 68 A C -1.099 176.571 177.584 0.145 0.000 1.056 68 A CA -0.842 51.268 52.037 0.123 0.000 0.688 68 A CB 1.177 20.224 19.000 0.079 0.000 1.282 68 A HN 1.018 nan 8.150 nan 0.000 0.400 69 H N 0.925 120.029 119.070 0.057 0.000 2.492 69 H HA 0.564 5.120 4.556 0.000 0.000 0.345 69 H C 0.249 175.594 175.328 0.029 0.000 1.136 69 H CA -0.170 55.906 56.048 0.046 0.000 1.202 69 H CB 1.391 31.187 29.762 0.056 0.000 1.524 69 H HN 0.704 nan 8.280 nan 0.000 0.506 70 V N -0.467 119.470 119.914 0.038 0.000 3.506 70 V HA 0.004 4.124 4.120 0.000 0.000 0.263 70 V C 0.647 176.740 176.094 -0.002 0.000 1.203 70 V CA 0.219 62.496 62.300 -0.039 0.000 1.133 70 V CB -0.461 31.341 31.823 -0.035 0.000 0.802 70 V HN 0.797 nan 8.190 nan 0.000 0.459 71 D N 2.247 122.720 120.400 0.121 0.000 2.362 71 D HA 0.322 4.962 4.640 0.000 0.000 0.242 71 D C 0.251 176.663 176.300 0.186 0.000 1.132 71 D CA 0.764 54.837 54.000 0.121 0.000 0.907 71 D CB 1.763 42.643 40.800 0.133 0.000 1.195 71 D HN 0.501 nan 8.370 nan 0.000 0.429 72 T N -2.183 112.440 114.554 0.115 0.000 2.887 72 T HA 0.489 4.839 4.350 0.000 0.000 0.292 72 T C 0.417 175.212 174.700 0.158 0.000 1.087 72 T CA -1.087 61.111 62.100 0.163 0.000 1.009 72 T CB 0.710 69.659 68.868 0.134 0.000 1.203 72 T HN 0.349 nan 8.240 nan 0.000 0.518 73 L N 1.212 122.528 121.223 0.156 0.000 2.529 73 L HA 0.521 4.861 4.340 0.000 0.000 0.287 73 L C 1.194 178.133 176.870 0.115 0.000 1.241 73 L CA 0.555 55.450 54.840 0.091 0.000 0.857 73 L CB -0.441 41.477 42.059 -0.236 0.000 1.113 73 L HN 1.167 nan 8.230 nan 0.000 0.504 74 G N 0.560 109.425 108.800 0.109 0.000 2.494 74 G HA2 0.697 4.657 3.960 0.000 0.000 0.308 74 G HA3 0.697 4.657 3.960 0.000 0.000 0.308 74 G C -1.993 172.981 174.900 0.124 0.000 1.263 74 G CA 0.110 45.090 45.100 -0.201 0.000 0.840 74 G HN 0.872 nan 8.290 nan 0.000 0.479 78 K N 2.495 122.888 120.400 -0.011 0.000 2.425 78 K HA 0.526 4.846 4.320 0.000 0.000 0.201 78 K C 0.306 176.897 176.600 -0.015 0.000 1.128 78 K CA 0.285 56.565 56.287 -0.011 0.000 1.000 78 K CB 1.591 34.097 32.500 0.009 0.000 0.961 78 K HN 0.679 nan 8.250 nan 0.000 0.555 79 E N 0.505 120.694 120.200 -0.017 0.000 2.380 79 E HA 0.257 4.607 4.350 0.000 0.000 0.281 79 E C -1.589 174.998 176.600 -0.021 0.000 0.999 79 E CA -0.692 55.697 56.400 -0.018 0.000 0.800 79 E CB 1.596 31.286 29.700 -0.017 0.000 1.228 79 E HN 0.191 nan 8.360 nan 0.000 0.436 80 I N 4.226 124.784 120.570 -0.020 0.000 2.307 80 I HA 0.234 4.404 4.170 0.000 0.000 0.287 80 I C 0.158 176.264 176.117 -0.018 0.000 1.054 80 I CA -0.507 60.780 61.300 -0.023 0.000 1.218 80 I CB 0.785 38.770 38.000 -0.025 0.000 1.398 80 I HN 0.246 nan 8.210 nan 0.000 0.475 81 K N 7.656 128.045 120.400 -0.019 0.000 2.355 81 K HA 0.127 4.447 4.320 0.000 0.000 0.270 81 K C -1.387 175.210 176.600 -0.005 0.000 1.003 81 K CA -1.289 54.990 56.287 -0.013 0.000 0.957 81 K CB 0.540 33.031 32.500 -0.016 0.000 0.939 81 K HN 0.249 nan 8.250 nan 0.000 0.482 82 P HA -0.247 nan 4.420 nan 0.000 0.217 82 P C 0.685 177.998 177.300 0.022 0.000 1.151 82 P CA 1.592 64.696 63.100 0.008 0.000 0.849 82 P CB 0.035 31.738 31.700 0.005 0.000 0.787 83 D N -1.459 118.955 120.400 0.024 0.000 2.363 83 D HA -0.009 4.631 4.640 0.000 0.000 0.220 83 D C 1.446 177.781 176.300 0.058 0.000 0.994 83 D CA 1.082 55.111 54.000 0.049 0.000 0.890 83 D CB -0.883 39.941 40.800 0.039 0.000 0.906 83 D HN 0.301 nan 8.370 nan 0.000 0.530 84 G N 0.230 109.042 108.800 0.020 0.000 2.175 84 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 84 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 84 G C 0.290 175.172 174.900 -0.031 0.000 0.982 84 G CA -0.019 45.074 45.100 -0.012 0.000 0.641 84 G HN 0.464 nan 8.290 nan 0.000 0.527 85 R N -0.802 119.689 120.500 -0.015 0.000 2.549 85 R HA 0.671 5.011 4.340 0.000 0.000 0.267 85 R C -0.341 175.942 176.300 -0.028 0.000 1.045 85 R CA -0.796 55.291 56.100 -0.022 0.000 1.115 85 R CB 0.675 30.968 30.300 -0.012 0.000 1.121 85 R HN 0.070 nan 8.270 nan 0.000 0.543 86 L N 0.601 121.806 121.223 -0.029 0.000 2.295 86 L HA 0.293 4.633 4.340 0.000 0.000 0.285 86 L C 0.354 177.200 176.870 -0.040 0.000 1.035 86 L CA 0.127 54.950 54.840 -0.029 0.000 0.806 86 L CB 1.579 43.628 42.059 -0.017 0.000 1.214 86 L HN 0.533 nan 8.230 nan 0.000 0.426 87 S N 2.947 118.623 115.700 -0.041 0.000 2.601 87 S HA 0.747 5.217 4.470 0.000 0.000 0.271 87 S C -0.395 174.180 174.600 -0.042 0.000 1.305 87 S CA -0.381 57.784 58.200 -0.058 0.000 1.022 87 S CB 0.406 63.580 63.200 -0.043 0.000 0.940 87 S HN 0.432 nan 8.310 nan 0.000 0.525 88 L N 2.043 123.227 121.223 -0.066 0.000 2.388 88 L HA 0.586 4.926 4.340 0.000 0.000 0.264 88 L C -0.028 176.929 176.870 0.145 0.000 0.998 88 L CA -0.605 54.250 54.840 0.025 0.000 0.817 88 L CB 2.230 44.289 42.059 0.000 0.000 1.338 88 L HN 0.597 nan 8.230 nan 0.000 0.414 92 G N 3.811 112.659 108.800 0.080 0.000 2.610 92 G HA2 0.264 4.224 3.960 0.000 0.000 0.304 92 G HA3 0.264 4.224 3.960 0.000 0.000 0.304 92 G C -0.340 174.541 174.900 -0.033 0.000 1.309 92 G CA -0.360 44.779 45.100 0.066 0.000 0.906 92 G HN 1.204 nan 8.290 nan 0.000 0.521 93 G N -0.126 108.640 108.800 -0.058 0.000 2.671 93 G HA2 0.917 4.877 3.960 0.000 0.000 0.318 93 G HA3 0.917 4.877 3.960 0.000 0.000 0.318 93 G C -0.405 174.426 174.900 -0.115 0.000 1.250 93 G CA 0.409 45.406 45.100 -0.171 0.000 1.028 93 G HN 1.705 nan 8.290 nan 0.000 0.501 94 F N 0.183 119.939 119.950 -0.323 0.000 2.950 94 F HA 0.812 5.339 4.527 0.000 0.000 0.327 94 F C -0.402 175.223 175.800 -0.291 0.000 1.197 94 F CA -2.101 55.724 58.000 -0.292 0.000 0.954 94 F CB 1.142 39.958 39.000 -0.307 0.000 1.442 94 F HN 0.437 nan 8.300 nan 0.000 0.509 95 R N -0.530 119.969 120.500 -0.003 0.000 2.393 95 R HA 0.382 4.722 4.340 0.000 0.000 0.310 95 R C -0.602 175.753 176.300 0.092 0.000 0.968 95 R CA -0.631 55.427 56.100 -0.069 0.000 0.867 95 R CB 1.255 31.549 30.300 -0.010 0.000 1.124 95 R HN 0.943 nan 8.270 nan 0.000 0.450 96 W N 1.589 122.887 121.300 -0.003 0.000 2.350 96 W HA -0.185 4.475 4.660 0.000 0.000 0.289 96 W C 1.126 177.677 176.519 0.053 0.000 1.215 96 W CA 0.691 58.069 57.345 0.056 0.000 1.236 96 W CB -0.097 29.360 29.460 -0.005 0.000 1.130 96 W HN 0.690 nan 8.180 nan 0.000 0.541 97 N N 0.329 119.184 118.700 0.260 0.000 2.091 97 N HA -0.258 4.482 4.740 0.000 0.000 0.193 97 N C 1.665 177.278 175.510 0.173 0.000 1.021 97 N CA 2.220 55.374 53.050 0.173 0.000 0.862 97 N CB -1.533 37.030 38.487 0.127 0.000 1.018 97 N HN 0.145 nan 8.380 nan 0.000 0.429 98 S N -0.316 115.470 115.700 0.142 0.000 2.547 98 S HA -0.018 4.452 4.470 0.000 0.000 0.235 98 S C 1.325 175.926 174.600 0.002 0.000 0.980 98 S CA 0.714 58.947 58.200 0.055 0.000 0.941 98 S CB -0.443 62.644 63.200 -0.189 0.000 0.763 98 S HN 0.290 nan 8.310 nan 0.000 0.532 99 V N -2.146 117.784 119.914 0.027 0.000 3.070 99 V HA 0.444 4.564 4.120 0.000 0.000 0.345 99 V C 0.042 176.144 176.094 0.014 0.000 1.403 99 V CA -0.737 61.500 62.300 -0.106 0.000 1.155 99 V CB -0.397 31.151 31.823 -0.457 0.000 1.140 99 V HN 0.338 nan 8.190 nan 0.000 0.505 100 E N 1.430 121.677 120.200 0.079 0.000 2.376 100 E HA 0.392 4.742 4.350 0.000 0.000 0.266 100 E C 1.376 177.997 176.600 0.034 0.000 1.009 100 E CA 1.009 57.445 56.400 0.060 0.000 0.902 100 E CB 0.698 30.436 29.700 0.062 0.000 0.972 100 E HN 0.916 nan 8.360 nan 0.000 0.439 101 G N 3.809 112.631 108.800 0.036 0.000 2.162 101 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 101 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 101 G C 0.104 174.991 174.900 -0.021 0.000 0.976 101 G CA 0.462 45.578 45.100 0.026 0.000 0.655 101 G HN 0.608 nan 8.290 nan 0.000 0.533 102 E N -0.530 119.671 120.200 0.001 0.000 2.373 102 E HA 0.408 4.758 4.350 0.000 0.000 0.263 102 E C -0.044 176.656 176.600 0.166 0.000 1.073 102 E CA -0.522 55.866 56.400 -0.020 0.000 0.894 102 E CB 0.554 30.245 29.700 -0.015 0.000 1.008 102 E HN 0.463 nan 8.360 nan 0.000 0.420 103 Y N 0.903 121.275 120.300 0.121 0.000 2.299 103 Y HA 0.245 4.795 4.550 0.000 0.000 0.326 103 Y C 0.648 176.655 175.900 0.178 0.000 1.164 103 Y CA -1.151 57.024 58.100 0.125 0.000 1.234 103 Y CB 0.740 39.255 38.460 0.091 0.000 1.219 103 Y HN 0.535 nan 8.280 nan 0.000 0.497 104 C N 0.364 119.867 119.300 0.339 0.000 3.154 104 C HA 0.711 5.171 4.460 0.000 0.000 0.312 104 C C -0.932 174.161 174.990 0.171 0.000 1.349 104 C CA -0.988 58.196 59.018 0.277 0.000 1.518 104 C CB 1.698 29.633 27.740 0.325 0.000 1.934 104 C HN 0.850 nan 8.230 nan 0.000 0.462 105 E N 0.216 120.487 120.200 0.118 0.000 2.238 105 E HA 0.701 5.051 4.350 0.000 0.000 0.267 105 E C -1.379 175.275 176.600 0.090 0.000 0.887 105 E CA -0.480 55.972 56.400 0.088 0.000 0.769 105 E CB 2.048 31.778 29.700 0.050 0.000 1.187 105 E HN 0.606 nan 8.360 nan 0.000 0.416 106 I N 1.916 122.557 120.570 0.118 0.000 2.378 106 I HA 0.210 4.380 4.170 0.000 0.000 0.291 106 I C -0.156 176.047 176.117 0.144 0.000 0.992 106 I CA -0.408 60.973 61.300 0.134 0.000 1.154 106 I CB 1.640 39.728 38.000 0.146 0.000 1.315 106 I HN 0.420 nan 8.210 nan 0.000 0.448 107 E N 4.946 125.225 120.200 0.132 0.000 2.166 107 E HA 0.509 4.859 4.350 0.000 0.000 0.275 107 E C -0.702 175.979 176.600 0.135 0.000 0.941 107 E CA -0.648 55.819 56.400 0.112 0.000 0.784 107 E CB 1.375 31.122 29.700 0.078 0.000 1.115 107 E HN 0.677 nan 8.360 nan 0.000 0.399 108 T N 1.364 115.990 114.554 0.119 0.000 2.928 108 T HA 0.177 4.527 4.350 0.000 0.000 0.284 108 T C 1.082 175.835 174.700 0.088 0.000 1.008 108 T CA -0.386 61.785 62.100 0.118 0.000 1.057 108 T CB 1.540 70.496 68.868 0.147 0.000 1.018 108 T HN 0.411 nan 8.240 nan 0.000 0.493 109 S N 1.649 117.399 115.700 0.083 0.000 2.434 109 S HA -0.176 4.294 4.470 0.000 0.000 0.243 109 S C 1.741 176.370 174.600 0.049 0.000 1.045 109 S CA 1.830 60.071 58.200 0.067 0.000 1.019 109 S CB -0.638 62.596 63.200 0.056 0.000 0.811 109 S HN 0.994 nan 8.310 nan 0.000 0.485 110 S N -0.350 115.377 115.700 0.044 0.000 2.583 110 S HA 0.534 5.004 4.470 0.000 0.000 0.239 110 S C 1.254 175.861 174.600 0.010 0.000 0.966 110 S CA 0.219 58.435 58.200 0.027 0.000 0.973 110 S CB 0.326 63.543 63.200 0.028 0.000 0.794 110 S HN 0.748 nan 8.310 nan 0.000 0.463 111 G N 1.363 110.170 108.800 0.011 0.000 2.189 111 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 111 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 111 G C 0.151 175.029 174.900 -0.038 0.000 0.975 111 G CA 0.199 45.293 45.100 -0.010 0.000 0.644 111 G HN 0.468 nan 8.290 nan 0.000 0.537 112 K N 2.109 122.483 120.400 -0.044 0.000 2.379 112 K HA 0.423 4.743 4.320 0.000 0.000 0.284 112 K C 1.000 177.506 176.600 -0.157 0.000 1.044 112 K CA 0.703 56.907 56.287 -0.138 0.000 0.974 112 K CB 0.390 32.807 32.500 -0.138 0.000 0.962 112 K HN 0.542 nan 8.250 nan 0.000 0.474 113 T N 1.259 115.668 114.554 -0.241 0.000 2.929 113 T HA 0.607 4.957 4.350 0.000 0.000 0.284 113 T C -0.450 174.026 174.700 -0.373 0.000 1.014 113 T CA -0.540 61.459 62.100 -0.169 0.000 1.051 113 T CB 0.717 69.532 68.868 -0.089 0.000 1.028 113 T HN 0.356 nan 8.240 nan 0.000 0.485 114 Y N -0.129 120.173 120.300 0.002 0.000 2.553 114 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 114 Y C 0.870 176.771 175.900 0.001 0.000 1.019 114 Y CA -1.081 57.016 58.100 -0.006 0.000 1.032 114 Y CB 2.174 40.627 38.460 -0.012 0.000 1.284 114 Y HN 1.021 nan 8.280 nan 0.000 0.466 115 T N -1.088 113.556 114.554 0.150 0.000 2.881 115 T HA 0.934 5.284 4.350 0.000 0.000 0.278 115 T C 0.177 174.918 174.700 0.067 0.000 0.982 115 T CA -0.116 62.033 62.100 0.082 0.000 0.989 115 T CB 1.698 70.577 68.868 0.018 0.000 1.058 115 T HN 1.127 nan 8.240 nan 0.000 0.529 116 G N -0.342 108.491 108.800 0.056 0.000 2.342 116 G HA2 0.536 4.496 3.960 0.000 0.000 0.297 116 G HA3 0.536 4.496 3.960 0.000 0.000 0.297 116 G C -1.401 173.566 174.900 0.112 0.000 1.313 116 G CA -0.796 44.334 45.100 0.049 0.000 0.830 116 G HN 0.878 nan 8.290 nan 0.000 0.506 117 T N 0.358 114.988 114.554 0.126 0.000 2.893 117 T HA 0.588 4.938 4.350 0.000 0.000 0.293 117 T C -0.392 174.400 174.700 0.154 0.000 1.027 117 T CA -0.261 61.965 62.100 0.211 0.000 0.988 117 T CB 1.705 70.701 68.868 0.213 0.000 1.043 117 T HN 0.485 nan 8.240 nan 0.000 0.461 118 I N 3.265 123.936 120.570 0.170 0.000 2.395 118 I HA 0.477 4.647 4.170 0.000 0.000 0.289 118 I C -0.301 175.853 176.117 0.061 0.000 1.023 118 I CA -0.106 61.260 61.300 0.109 0.000 1.350 118 I CB 0.437 38.526 38.000 0.149 0.000 1.409 118 I HN 0.389 nan 8.210 nan 0.000 0.507 140 N N 1.120 119.752 118.700 -0.113 0.000 2.520 140 N HA 0.048 4.788 4.740 0.000 0.000 0.185 140 N C 0.621 176.038 175.510 -0.155 0.000 1.068 140 N CA 0.661 53.650 53.050 -0.102 0.000 0.911 140 N CB -0.044 38.404 38.487 -0.064 0.000 0.961 140 N HN 0.507 nan 8.380 nan 0.000 0.446 141 I N 1.644 122.048 120.570 -0.277 0.000 2.836 141 I HA -0.063 4.107 4.170 0.000 0.000 0.285 141 I C 0.644 176.589 176.117 -0.287 0.000 1.174 141 I CA 0.429 61.496 61.300 -0.389 0.000 1.405 141 I CB 0.402 37.865 38.000 -0.895 0.000 1.385 141 I HN 0.252 nan 8.210 nan 0.000 0.594 142 E N 3.033 123.101 120.200 -0.220 0.000 2.398 142 E HA 0.388 4.738 4.350 0.000 0.000 0.280 142 E C -2.043 174.524 176.600 -0.055 0.000 1.122 142 E CA -0.909 55.418 56.400 -0.122 0.000 0.873 142 E CB 1.108 30.760 29.700 -0.080 0.000 1.294 142 E HN 0.142 nan 8.360 nan 0.000 0.435 143 V N 1.783 121.685 119.914 -0.019 0.000 2.370 143 V HA 0.432 4.552 4.120 0.000 0.000 0.283 143 V C 0.176 176.275 176.094 0.009 0.000 1.023 143 V CA -0.780 61.533 62.300 0.022 0.000 0.857 143 V CB 1.162 33.009 31.823 0.040 0.000 0.985 143 V HN 0.601 nan 8.190 nan 0.000 0.443 144 R N 6.048 126.561 120.500 0.021 0.000 2.210 144 R HA 0.428 4.768 4.340 0.000 0.000 0.338 144 R C -0.786 175.513 176.300 -0.001 0.000 1.062 144 R CA -0.299 55.806 56.100 0.008 0.000 0.902 144 R CB 0.409 30.721 30.300 0.020 0.000 1.050 144 R HN 0.695 nan 8.270 nan 0.000 0.461 145 I N 3.743 124.294 120.570 -0.032 0.000 2.519 145 I HA 0.022 4.192 4.170 0.000 0.000 0.287 145 I C 0.168 176.248 176.117 -0.061 0.000 1.047 145 I CA -0.220 61.050 61.300 -0.050 0.000 1.381 145 I CB 1.159 39.096 38.000 -0.106 0.000 1.417 145 I HN 0.510 nan 8.210 nan 0.000 0.540 146 D N 4.635 125.011 120.400 -0.041 0.000 3.038 146 D HA 0.208 4.849 4.640 0.000 0.000 0.243 146 D C -0.366 175.908 176.300 -0.043 0.000 1.245 146 D CA 0.359 54.333 54.000 -0.044 0.000 0.871 146 D CB -0.054 40.721 40.800 -0.041 0.000 1.089 146 D HN 0.326 nan 8.370 nan 0.000 0.464 147 E N -0.404 119.738 120.200 -0.096 0.000 2.314 147 E HA 0.334 4.684 4.350 0.000 0.000 0.272 147 E C -0.600 175.864 176.600 -0.226 0.000 0.884 147 E CA -0.828 55.496 56.400 -0.127 0.000 0.753 147 E CB 1.060 30.661 29.700 -0.166 0.000 1.213 147 E HN -0.140 nan 8.360 nan 0.000 0.432 148 R N 1.656 122.012 120.500 -0.241 0.000 4.045 148 R HA 0.153 4.493 4.340 0.000 0.000 0.174 148 R C -0.189 175.688 176.300 -0.705 0.000 1.805 148 R CA -0.010 55.833 56.100 -0.430 0.000 1.368 148 R CB -0.845 29.324 30.300 -0.219 0.000 1.362 148 R HN 0.255 nan 8.270 nan 0.000 0.777 149 V N -1.984 117.463 119.914 -0.778 0.000 2.881 149 V HA 0.606 4.726 4.120 0.000 0.000 0.316 149 V C 0.089 175.668 176.094 -0.858 0.000 1.070 149 V CA -0.699 61.200 62.300 -0.668 0.000 0.976 149 V CB 1.597 33.213 31.823 -0.344 0.000 1.038 149 V HN 0.419 nan 8.190 nan 0.000 0.446 150 F N 0.691 120.620 119.950 -0.034 0.000 2.993 150 F HA 0.450 4.977 4.527 0.000 0.000 0.338 150 F C 0.493 176.278 175.800 -0.026 0.000 1.199 150 F CA 0.268 58.252 58.000 -0.027 0.000 1.069 150 F CB 0.835 39.823 39.000 -0.021 0.000 1.294 150 F HN 0.820 nan 8.300 nan 0.000 0.513 151 S N -0.877 114.880 115.700 0.094 0.000 2.597 151 S HA 0.661 5.131 4.470 0.000 0.000 0.274 151 S C 0.468 175.071 174.600 0.005 0.000 1.132 151 S CA -0.549 57.683 58.200 0.053 0.000 0.835 151 S CB 1.252 64.491 63.200 0.064 0.000 1.092 151 S HN 0.096 nan 8.310 nan 0.000 0.457 152 A N 1.632 124.453 122.820 0.001 0.000 1.883 152 A HA -0.277 4.043 4.320 0.000 0.000 0.222 152 A C 1.653 179.226 177.584 -0.019 0.000 1.339 152 A CA 2.861 54.891 52.037 -0.012 0.000 0.692 152 A CB -1.720 17.276 19.000 -0.006 0.000 0.845 152 A HN 0.910 nan 8.150 nan 0.000 0.467 153 D N -0.758 119.637 120.400 -0.008 0.000 2.092 153 D HA -0.127 4.513 4.640 0.000 0.000 0.193 153 D C 1.936 178.223 176.300 -0.021 0.000 0.994 153 D CA 1.562 55.556 54.000 -0.010 0.000 0.828 153 D CB -0.575 40.225 40.800 0.000 0.000 0.963 153 D HN 0.710 nan 8.370 nan 0.000 0.450 154 E N 0.016 120.203 120.200 -0.021 0.000 2.097 154 E HA -0.154 4.196 4.350 0.000 0.000 0.196 154 E C 2.196 178.742 176.600 -0.090 0.000 1.000 154 E CA 0.836 57.208 56.400 -0.047 0.000 0.804 154 E CB 0.055 29.728 29.700 -0.046 0.000 0.740 154 E HN 0.100 nan 8.360 nan 0.000 0.454 155 V N 0.857 120.714 119.914 -0.096 0.000 2.358 155 V HA -0.255 3.865 4.120 0.000 0.000 0.246 155 V C 2.200 178.227 176.094 -0.112 0.000 1.047 155 V CA 1.769 63.990 62.300 -0.132 0.000 1.035 155 V CB -0.460 31.295 31.823 -0.112 0.000 0.658 155 V HN 0.201 nan 8.190 nan 0.000 0.452 156 R N -0.340 120.121 120.500 -0.065 0.000 2.081 156 R HA -0.142 4.198 4.340 0.000 0.000 0.235 156 R C 2.405 178.685 176.300 -0.032 0.000 1.131 156 R CA 1.242 57.317 56.100 -0.041 0.000 0.960 156 R CB -0.373 29.914 30.300 -0.022 0.000 0.856 156 R HN 0.460 nan 8.270 nan 0.000 0.436 157 E N 0.770 120.951 120.200 -0.033 0.000 2.147 157 E HA -0.217 4.133 4.350 0.000 0.000 0.199 157 E C 1.851 178.444 176.600 -0.012 0.000 1.005 157 E CA 1.156 57.546 56.400 -0.017 0.000 0.810 157 E CB -0.059 29.630 29.700 -0.019 0.000 0.736 157 E HN 0.125 nan 8.360 nan 0.000 0.460 158 L N -0.622 120.562 121.223 -0.066 0.000 2.265 158 L HA -0.120 4.220 4.340 0.000 0.000 0.215 158 L C 1.873 178.783 176.870 0.066 0.000 1.117 158 L CA 1.891 56.682 54.840 -0.082 0.000 0.782 158 L CB -0.506 41.296 42.059 -0.428 0.000 0.914 158 L HN 0.373 nan 8.230 nan 0.000 0.441 159 G N -1.703 107.117 108.800 0.034 0.000 2.201 159 G HA2 -0.233 3.727 3.960 0.000 0.000 0.212 159 G HA3 -0.233 3.727 3.960 0.000 0.000 0.212 159 G C 0.481 175.422 174.900 0.067 0.000 0.994 159 G CA -0.023 45.127 45.100 0.085 0.000 0.644 159 G HN 0.249 nan 8.290 nan 0.000 0.508 160 I N 1.124 121.698 120.570 0.006 0.000 2.588 160 I HA 0.537 4.707 4.170 0.000 0.000 0.283 160 I C 0.453 176.565 176.117 -0.008 0.000 1.119 160 I CA 0.136 61.434 61.300 -0.003 0.000 1.419 160 I CB 1.332 39.287 38.000 -0.076 0.000 1.394 160 I HN 0.203 nan 8.210 nan 0.000 0.562 161 E N 4.359 124.561 120.200 0.004 0.000 2.390 161 E HA 0.375 4.725 4.350 0.000 0.000 0.277 161 E C -1.276 175.317 176.600 -0.012 0.000 0.939 161 E CA -0.707 55.690 56.400 -0.004 0.000 0.769 161 E CB 1.941 31.645 29.700 0.006 0.000 1.251 161 E HN 0.204 nan 8.360 nan 0.000 0.450 162 V N 3.050 122.953 119.914 -0.019 0.000 2.720 162 V HA 0.290 4.410 4.120 0.000 0.000 0.307 162 V C 1.538 177.605 176.094 -0.045 0.000 1.071 162 V CA 2.343 64.625 62.300 -0.030 0.000 1.199 162 V CB 0.526 32.333 31.823 -0.026 0.000 0.900 162 V HN 0.998 nan 8.190 nan 0.000 0.494 163 G N 3.674 112.425 108.800 -0.083 0.000 2.213 163 G HA2 -0.171 3.789 3.960 0.000 0.000 0.226 163 G HA3 -0.171 3.789 3.960 0.000 0.000 0.226 163 G C -0.087 174.703 174.900 -0.184 0.000 0.992 163 G CA -0.013 45.005 45.100 -0.137 0.000 0.632 163 G HN 0.679 nan 8.290 nan 0.000 0.511 164 D N 0.519 120.865 120.400 -0.090 0.000 2.424 164 D HA 0.456 5.096 4.640 0.000 0.000 0.244 164 D C 0.469 176.725 176.300 -0.073 0.000 1.134 164 D CA 0.145 54.135 54.000 -0.016 0.000 0.881 164 D CB 0.320 41.148 40.800 0.046 0.000 1.191 164 D HN 0.125 nan 8.370 nan 0.000 0.445 165 F N 0.886 120.846 119.950 0.016 0.000 2.412 165 F HA 0.239 4.766 4.527 0.000 0.000 0.348 165 F C 0.625 176.417 175.800 -0.014 0.000 1.102 165 F CA -0.299 57.700 58.000 -0.001 0.000 1.196 165 F CB 0.890 39.881 39.000 -0.015 0.000 1.144 165 F HN -0.063 nan 8.300 nan 0.000 0.541 166 V N 2.679 122.680 119.914 0.145 0.000 2.540 166 V HA 0.517 4.637 4.120 0.000 0.000 0.302 166 V C -0.558 175.459 176.094 -0.128 0.000 1.035 166 V CA -0.779 61.542 62.300 0.035 0.000 0.873 166 V CB 1.905 33.756 31.823 0.047 0.000 0.992 166 V HN 0.808 nan 8.190 nan 0.000 0.428 167 S N 3.792 119.397 115.700 -0.158 0.000 2.568 167 S HA 0.814 5.285 4.470 0.000 0.000 0.302 167 S C -0.951 173.517 174.600 -0.220 0.000 1.082 167 S CA -0.674 57.349 58.200 -0.295 0.000 1.009 167 S CB 1.526 64.645 63.200 -0.135 0.000 1.069 167 S HN 0.340 nan 8.310 nan 0.000 0.500 168 F N 0.815 120.865 119.950 0.166 0.000 2.404 168 F HA 0.355 4.882 4.527 0.000 0.000 0.339 168 F C 0.407 176.304 175.800 0.163 0.000 1.105 168 F CA -0.997 57.102 58.000 0.164 0.000 1.087 168 F CB 0.800 39.872 39.000 0.120 0.000 1.143 168 F HN 0.459 nan 8.300 nan 0.000 0.491 169 D N 4.769 125.365 120.400 0.326 0.000 2.450 169 D HA 0.045 4.685 4.640 0.000 0.000 0.247 169 D C -1.360 175.071 176.300 0.219 0.000 1.162 169 D CA -1.309 52.821 54.000 0.216 0.000 0.879 169 D CB 0.878 41.802 40.800 0.206 0.000 1.163 169 D HN 0.245 nan 8.370 nan 0.000 0.472 170 P HA -0.013 nan 4.420 nan 0.000 0.245 170 P C -0.225 177.155 177.300 0.134 0.000 1.206 170 P CA 0.062 63.305 63.100 0.239 0.000 0.781 170 P CB 0.385 32.177 31.700 0.154 0.000 0.994 171 R N -0.574 119.982 120.500 0.093 0.000 3.266 171 R HA -0.134 4.206 4.340 0.000 0.000 0.245 171 R C 0.272 176.604 176.300 0.053 0.000 0.941 171 R CA 0.035 56.170 56.100 0.060 0.000 0.638 171 R CB -2.280 28.043 30.300 0.039 0.000 1.019 171 R HN 0.192 nan 8.270 nan 0.000 0.462 172 V N 0.773 120.717 119.914 0.050 0.000 2.775 172 V HA 0.143 4.263 4.120 0.000 0.000 0.299 172 V C 0.318 176.433 176.094 0.035 0.000 1.062 172 V CA 0.404 62.729 62.300 0.041 0.000 1.063 172 V CB 1.477 33.317 31.823 0.029 0.000 0.994 172 V HN 0.387 nan 8.190 nan 0.000 0.483 173 Q N 4.805 124.628 119.800 0.038 0.000 2.281 173 Q HA 0.396 4.736 4.340 0.000 0.000 0.263 173 Q C -1.771 174.260 176.000 0.051 0.000 0.989 173 Q CA -0.679 55.148 55.803 0.040 0.000 0.852 173 Q CB 2.256 31.018 28.738 0.040 0.000 1.337 173 Q HN 0.653 nan 8.270 nan 0.000 0.418 174 I N 2.415 123.011 120.570 0.044 0.000 2.312 174 I HA 0.185 4.355 4.170 0.000 0.000 0.291 174 I C 0.295 176.448 176.117 0.061 0.000 1.031 174 I CA 0.241 61.569 61.300 0.047 0.000 1.293 174 I CB 1.392 39.404 38.000 0.021 0.000 1.403 174 I HN 0.451 nan 8.210 nan 0.000 0.484 175 T N 4.835 119.450 114.554 0.102 0.000 2.910 175 T HA 0.139 4.489 4.350 0.000 0.000 0.293 175 T C 1.234 175.984 174.700 0.084 0.000 1.015 175 T CA -0.475 61.696 62.100 0.118 0.000 1.094 175 T CB 1.058 70.059 68.868 0.223 0.000 0.968 175 T HN 0.446 nan 8.240 nan 0.000 0.521 176 E N 1.692 121.934 120.200 0.070 0.000 2.130 176 E HA -0.140 4.210 4.350 0.000 0.000 0.196 176 E C 2.280 178.912 176.600 0.053 0.000 0.998 176 E CA 1.657 58.086 56.400 0.047 0.000 0.806 176 E CB -0.424 29.300 29.700 0.041 0.000 0.738 176 E HN 0.764 nan 8.360 nan 0.000 0.459 177 S N -1.297 114.464 115.700 0.102 0.000 2.584 177 S HA 0.034 4.504 4.470 0.000 0.000 0.240 177 S C 1.556 176.181 174.600 0.040 0.000 0.975 177 S CA 0.766 59.037 58.200 0.118 0.000 0.949 177 S CB -0.279 63.059 63.200 0.230 0.000 0.761 177 S HN 0.404 nan 8.310 nan 0.000 0.536 178 G N -0.773 108.001 108.800 -0.044 0.000 2.176 178 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 178 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 178 G C -0.165 174.486 174.900 -0.414 0.000 0.986 178 G CA -0.022 44.901 45.100 -0.296 0.000 0.643 178 G HN 0.583 nan 8.290 nan 0.000 0.522 179 Y N -0.341 119.981 120.300 0.038 0.000 2.320 179 Y HA 0.678 5.228 4.550 0.000 0.000 0.324 179 Y C 0.708 176.612 175.900 0.006 0.000 1.190 179 Y CA -0.829 57.307 58.100 0.061 0.000 1.215 179 Y CB 1.435 39.977 38.460 0.136 0.000 1.221 179 Y HN 0.202 nan 8.280 nan 0.000 0.486 180 I N 3.780 124.444 120.570 0.157 0.000 2.339 180 I HA 0.322 4.492 4.170 0.000 0.000 0.290 180 I C -0.937 175.240 176.117 0.100 0.000 0.994 180 I CA -0.412 60.945 61.300 0.095 0.000 1.191 180 I CB 0.291 38.316 38.000 0.041 0.000 1.343 180 I HN 0.543 nan 8.210 nan 0.000 0.458 181 K N 5.087 125.535 120.400 0.081 0.000 2.164 181 K HA 0.624 4.944 4.320 0.000 0.000 0.258 181 K C -0.811 175.820 176.600 0.052 0.000 0.951 181 K CA -0.460 55.861 56.287 0.057 0.000 0.844 181 K CB 1.980 34.505 32.500 0.041 0.000 1.099 181 K HN 0.664 nan 8.250 nan 0.000 0.435 182 S N 0.614 116.345 115.700 0.052 0.000 3.070 182 S HA 0.416 4.886 4.470 0.000 0.000 0.320 182 S C -1.576 173.057 174.600 0.055 0.000 1.215 182 S CA -0.772 57.464 58.200 0.059 0.000 0.956 182 S CB 0.899 64.141 63.200 0.071 0.000 1.337 182 S HN 0.715 nan 8.310 nan 0.000 0.639 183 R N 0.928 121.442 120.500 0.023 0.000 2.648 183 R HA 0.434 4.774 4.340 0.000 0.000 0.341 183 R C -0.537 175.601 176.300 -0.270 0.000 1.154 183 R CA -0.245 55.785 56.100 -0.117 0.000 1.228 183 R CB -0.720 29.501 30.300 -0.132 0.000 1.311 183 R HN 0.691 nan 8.270 nan 0.000 0.659 184 H N -0.051 119.010 119.070 -0.015 0.000 1.997 184 H HA 0.339 4.895 4.556 0.000 0.000 0.148 184 H C 0.894 176.208 175.328 -0.023 0.000 1.058 184 H CA 0.306 56.343 56.048 -0.017 0.000 1.092 184 H CB 0.288 30.042 29.762 -0.014 0.000 0.873 184 H HN -0.032 nan 8.280 nan 0.000 0.301 185 L N 0.524 121.813 121.223 0.110 0.000 5.859 185 L HA -0.343 3.997 4.340 0.000 0.000 0.053 185 L C 0.149 177.037 176.870 0.030 0.000 1.796 185 L CA 1.485 56.349 54.840 0.041 0.000 1.897 185 L CB -1.007 41.062 42.059 0.016 0.000 2.475 185 L HN 0.619 nan 8.230 nan 0.000 0.914 186 D N 0.760 121.159 120.400 -0.002 0.000 7.852 186 D HA -0.185 4.455 4.640 0.000 0.000 0.156 186 D C -0.065 176.226 176.300 -0.016 0.000 1.133 186 D CA 1.377 55.374 54.000 -0.005 0.000 0.907 186 D CB -0.269 40.551 40.800 0.033 0.000 1.634 186 D HN 0.636 nan 8.370 nan 0.000 0.929 187 D N 1.921 122.195 120.400 -0.211 0.000 2.599 187 D HA 0.082 4.722 4.640 0.000 0.000 0.249 187 D C 0.996 177.179 176.300 -0.195 0.000 1.313 187 D CA -0.275 53.572 54.000 -0.256 0.000 0.815 187 D CB 0.366 40.864 40.800 -0.502 0.000 1.077 187 D HN 0.353 nan 8.370 nan 0.000 0.492 188 K N -0.205 120.113 120.400 -0.137 0.000 2.365 188 K HA -0.001 4.319 4.320 0.000 0.000 0.199 188 K C 1.683 178.244 176.600 -0.065 0.000 1.045 188 K CA 0.397 56.621 56.287 -0.106 0.000 0.962 188 K CB 0.361 32.799 32.500 -0.104 0.000 0.759 188 K HN 0.107 nan 8.250 nan 0.000 0.469 189 V N 1.767 121.654 119.914 -0.046 0.000 2.295 189 V HA -0.234 3.886 4.120 0.000 0.000 0.246 189 V C 2.185 178.274 176.094 -0.007 0.000 1.049 189 V CA 1.979 64.267 62.300 -0.020 0.000 1.024 189 V CB -0.452 31.366 31.823 -0.008 0.000 0.648 189 V HN 0.285 nan 8.190 nan 0.000 0.447 190 S N -0.290 115.403 115.700 -0.011 0.000 2.406 190 S HA -0.120 4.350 4.470 0.000 0.000 0.228 190 S C 2.002 176.616 174.600 0.023 0.000 1.020 190 S CA 1.215 59.426 58.200 0.018 0.000 0.965 190 S CB -0.091 63.124 63.200 0.026 0.000 0.798 190 S HN 0.390 nan 8.310 nan 0.000 0.488 191 V N 2.326 122.233 119.914 -0.011 0.000 2.287 191 V HA -0.237 3.883 4.120 0.000 0.000 0.248 191 V C 2.727 178.823 176.094 0.003 0.000 1.053 191 V CA 1.764 64.061 62.300 -0.005 0.000 1.027 191 V CB -1.326 30.471 31.823 -0.043 0.000 0.646 191 V HN 0.548 nan 8.190 nan 0.000 0.447 192 A N -0.041 122.772 122.820 -0.011 0.000 1.883 192 A HA -0.213 4.107 4.320 0.000 0.000 0.217 192 A C 2.201 179.811 177.584 0.044 0.000 1.186 192 A CA 2.150 54.187 52.037 0.000 0.000 0.624 192 A CB -0.600 18.395 19.000 -0.007 0.000 0.822 192 A HN 0.503 nan 8.150 nan 0.000 0.444 193 I N -0.200 120.399 120.570 0.048 0.000 2.127 193 I HA -0.298 3.872 4.170 0.000 0.000 0.241 193 I C 2.423 178.593 176.117 0.089 0.000 1.075 193 I CA 1.398 62.740 61.300 0.071 0.000 1.334 193 I CB -0.360 37.685 38.000 0.075 0.000 1.040 193 I HN 0.317 nan 8.210 nan 0.000 0.405 194 L N -0.434 120.848 121.223 0.098 0.000 2.046 194 L HA -0.241 4.099 4.340 0.000 0.000 0.208 194 L C 2.537 179.415 176.870 0.013 0.000 1.077 194 L CA 0.889 55.792 54.840 0.106 0.000 0.747 194 L CB -0.607 41.565 42.059 0.188 0.000 0.896 194 L HN 0.275 nan 8.230 nan 0.000 0.432 195 L N -0.084 121.179 121.223 0.066 0.000 2.046 195 L HA -0.185 4.155 4.340 0.000 0.000 0.208 195 L C 2.630 179.637 176.870 0.228 0.000 1.077 195 L CA 1.693 56.637 54.840 0.173 0.000 0.747 195 L CB -1.029 41.134 42.059 0.174 0.000 0.896 195 L HN 0.184 nan 8.230 nan 0.000 0.432 196 K N -0.747 119.741 120.400 0.147 0.000 2.057 196 K HA -0.112 4.208 4.320 0.000 0.000 0.206 196 K C 2.047 178.661 176.600 0.023 0.000 1.050 196 K CA 0.770 57.117 56.287 0.101 0.000 0.935 196 K CB -0.878 31.675 32.500 0.088 0.000 0.715 196 K HN 0.155 nan 8.250 nan 0.000 0.439 197 L N 1.975 123.220 121.223 0.036 0.000 2.043 197 L HA -0.183 4.157 4.340 0.000 0.000 0.212 197 L C 2.024 178.853 176.870 -0.069 0.000 1.075 197 L CA 1.571 56.434 54.840 0.039 0.000 0.752 197 L CB -0.524 41.601 42.059 0.110 0.000 0.891 197 L HN 0.072 nan 8.230 nan 0.000 0.432 198 I N -0.598 119.859 120.570 -0.189 0.000 2.127 198 I HA -0.294 3.876 4.170 0.000 0.000 0.241 198 I C 2.482 178.447 176.117 -0.254 0.000 1.075 198 I CA 1.479 62.631 61.300 -0.247 0.000 1.334 198 I CB -1.031 36.915 38.000 -0.089 0.000 1.040 198 I HN 0.284 nan 8.210 nan 0.000 0.405 199 K N 1.236 121.395 120.400 -0.402 0.000 2.147 199 K HA -0.128 4.192 4.320 0.000 0.000 0.205 199 K C 2.216 178.604 176.600 -0.353 0.000 1.049 199 K CA 1.181 57.048 56.287 -0.701 0.000 0.936 199 K CB -0.232 31.775 32.500 -0.821 0.000 0.722 199 K HN 0.123 nan 8.250 nan 0.000 0.446 200 R N -0.159 120.233 120.500 -0.179 0.000 2.070 200 R HA -0.078 4.262 4.340 0.000 0.000 0.233 200 R C 2.237 178.509 176.300 -0.047 0.000 1.137 200 R CA 1.790 57.839 56.100 -0.084 0.000 0.945 200 R CB -0.500 29.800 30.300 -0.000 0.000 0.845 200 R HN 0.193 nan 8.270 nan 0.000 0.430 201 L N 0.420 121.632 121.223 -0.018 0.000 2.042 201 L HA -0.256 4.084 4.340 0.000 0.000 0.210 201 L C 2.807 179.646 176.870 -0.051 0.000 1.076 201 L CA 1.548 56.391 54.840 0.004 0.000 0.749 201 L CB -0.536 41.527 42.059 0.006 0.000 0.893 201 L HN 0.346 nan 8.230 nan 0.000 0.432 202 Q N -0.088 119.638 119.800 -0.122 0.000 2.083 202 Q HA -0.199 4.142 4.340 0.000 0.000 0.198 202 Q C 1.644 177.561 176.000 -0.139 0.000 0.969 202 Q CA 1.572 57.289 55.803 -0.144 0.000 0.838 202 Q CB 0.159 28.759 28.738 -0.229 0.000 0.900 202 Q HN 0.472 nan 8.270 nan 0.000 0.436 203 D N 0.597 120.900 120.400 -0.161 0.000 2.149 203 D HA -0.114 4.526 4.640 0.000 0.000 0.201 203 D C 0.982 177.235 176.300 -0.078 0.000 0.972 203 D CA 1.053 54.976 54.000 -0.130 0.000 0.835 203 D CB -0.003 40.713 40.800 -0.141 0.000 0.966 203 D HN 0.403 nan 8.370 nan 0.000 0.476 204 E N 0.429 120.596 120.200 -0.056 0.000 2.502 204 E HA -0.024 4.326 4.350 0.000 0.000 0.194 204 E C -0.045 176.546 176.600 -0.015 0.000 1.062 204 E CA -0.205 56.180 56.400 -0.025 0.000 0.867 204 E CB -0.115 29.587 29.700 0.003 0.000 0.888 204 E HN 0.049 nan 8.360 nan 0.000 0.510 205 N N 0.658 119.341 118.700 -0.029 0.000 2.725 205 N HA -0.170 4.570 4.740 0.000 0.000 0.251 205 N C -1.135 174.367 175.510 -0.013 0.000 1.031 205 N CA 0.306 53.341 53.050 -0.026 0.000 0.720 205 N CB -1.228 37.243 38.487 -0.026 0.000 0.930 205 N HN -0.062 nan 8.380 nan 0.000 0.543 206 V N 0.075 119.988 119.914 -0.002 0.000 2.607 206 V HA 0.379 4.499 4.120 0.000 0.000 0.289 206 V C 1.095 177.175 176.094 -0.023 0.000 1.053 206 V CA -0.325 61.977 62.300 0.004 0.000 0.996 206 V CB 1.761 33.606 31.823 0.037 0.000 0.995 206 V HN 0.282 nan 8.190 nan 0.000 0.476 207 T N 5.690 120.220 114.554 -0.040 0.000 2.749 207 T HA 0.486 4.836 4.350 0.000 0.000 0.287 207 T C -0.056 174.588 174.700 -0.094 0.000 0.970 207 T CA -0.243 61.820 62.100 -0.062 0.000 0.980 207 T CB 0.447 69.276 68.868 -0.065 0.000 0.924 207 T HN 0.378 nan 8.240 nan 0.000 0.456 208 L N 6.441 127.606 121.223 -0.097 0.000 2.426 208 L HA 0.205 4.545 4.340 0.000 0.000 0.271 208 L C -0.835 175.918 176.870 -0.196 0.000 1.169 208 L CA -1.656 53.107 54.840 -0.129 0.000 0.836 208 L CB 0.959 42.967 42.059 -0.085 0.000 1.112 208 L HN 0.455 nan 8.230 nan 0.000 0.465 209 P HA -0.061 nan 4.420 nan 0.000 0.227 209 P C -0.695 176.092 177.300 -0.855 0.000 1.161 209 P CA 1.095 63.873 63.100 -0.537 0.000 0.788 209 P CB 0.260 31.605 31.700 -0.591 0.000 0.822 210 Y N -1.755 118.480 120.300 -0.110 0.000 2.545 210 Y HA 0.380 4.930 4.550 0.000 0.000 0.348 210 Y C 0.775 176.574 175.900 -0.167 0.000 1.002 210 Y CA -1.134 56.906 58.100 -0.101 0.000 1.039 210 Y CB 0.528 38.941 38.460 -0.078 0.000 1.271 210 Y HN -0.458 nan 8.280 nan 0.000 0.467 211 T N 2.217 116.734 114.554 -0.063 0.000 2.867 211 T HA 0.240 4.590 4.350 0.000 0.000 0.297 211 T C -0.278 174.159 174.700 -0.439 0.000 0.989 211 T CA 0.303 62.189 62.100 -0.357 0.000 1.159 211 T CB -0.088 68.371 68.868 -0.681 0.000 0.928 211 T HN 0.565 nan 8.240 nan 0.000 0.538 212 T N 4.726 119.009 114.554 -0.451 0.000 2.841 212 T HA 0.334 4.684 4.350 0.000 0.000 0.285 212 T C -0.576 173.737 174.700 -0.645 0.000 0.991 212 T CA -0.775 61.034 62.100 -0.485 0.000 0.966 212 T CB 0.703 69.357 68.868 -0.357 0.000 0.962 212 T HN 0.528 nan 8.240 nan 0.000 0.438 213 H N 2.144 120.993 119.070 -0.368 0.000 2.458 213 H HA 0.416 4.972 4.556 0.000 0.000 0.330 213 H C -0.951 174.085 175.328 -0.487 0.000 1.111 213 H CA -0.632 55.261 56.048 -0.259 0.000 1.245 213 H CB 1.056 30.743 29.762 -0.126 0.000 1.456 213 H HN 0.461 nan 8.280 nan 0.000 0.488 214 F N 2.790 122.801 119.950 0.100 0.000 2.402 214 F HA 0.141 4.668 4.527 0.000 0.000 0.355 214 F C -0.013 175.811 175.800 0.042 0.000 1.123 214 F CA -0.964 57.070 58.000 0.056 0.000 1.021 214 F CB 1.158 40.198 39.000 0.066 0.000 1.160 214 F HN 0.237 nan 8.300 nan 0.000 0.451 215 L N 6.011 127.308 121.223 0.122 0.000 2.262 215 L HA 0.523 4.863 4.340 0.000 0.000 0.288 215 L C -0.767 176.156 176.870 0.089 0.000 1.035 215 L CA -0.654 54.227 54.840 0.068 0.000 0.820 215 L CB 0.224 42.268 42.059 -0.026 0.000 1.204 215 L HN 0.369 nan 8.230 nan 0.000 0.424 216 I N 4.519 125.145 120.570 0.093 0.000 2.278 216 I HA 0.169 4.339 4.170 0.000 0.000 0.296 216 I C 0.824 176.988 176.117 0.078 0.000 1.121 216 I CA 0.124 61.473 61.300 0.081 0.000 1.267 216 I CB 0.015 38.050 38.000 0.059 0.000 1.447 216 I HN 0.754 nan 8.210 nan 0.000 0.509 217 S N 5.474 121.238 115.700 0.106 0.000 2.617 217 S HA 0.271 4.741 4.470 0.000 0.000 0.269 217 S C 0.718 175.391 174.600 0.121 0.000 1.292 217 S CA -0.529 57.736 58.200 0.109 0.000 1.010 217 S CB 0.687 63.965 63.200 0.130 0.000 0.944 217 S HN 0.784 nan 8.310 nan 0.000 0.536 218 N N 1.619 120.371 118.700 0.086 0.000 2.291 218 N HA 0.214 4.954 4.740 0.000 0.000 0.244 218 N C -0.855 174.693 175.510 0.064 0.000 1.216 218 N CA -0.801 52.295 53.050 0.076 0.000 0.879 218 N CB 0.158 38.669 38.487 0.040 0.000 1.167 218 N HN 0.394 nan 8.380 nan 0.000 0.515 219 N N 0.942 119.668 118.700 0.044 0.000 2.380 219 N HA 0.195 4.935 4.740 0.000 0.000 0.290 219 N C -0.531 174.908 175.510 -0.118 0.000 1.236 219 N CA -0.503 52.546 53.050 -0.002 0.000 0.780 219 N CB 1.349 39.842 38.487 0.009 0.000 1.438 219 N HN 0.157 nan 8.380 nan 0.000 0.491 229 N N 2.503 121.218 118.700 0.025 0.000 3.322 229 N HA 0.362 5.102 4.740 0.000 0.000 0.290 229 N C -0.790 174.665 175.510 -0.091 0.000 1.297 229 N CA -0.175 52.879 53.050 0.005 0.000 1.167 229 N CB -0.098 38.388 38.487 -0.001 0.000 1.434 229 N HN 0.447 nan 8.380 nan 0.000 0.526 230 I N 2.260 122.741 120.570 -0.148 0.000 2.322 230 I HA 0.244 4.414 4.170 0.000 0.000 0.292 230 I C -1.768 174.308 176.117 -0.068 0.000 1.060 230 I CA -1.930 59.231 61.300 -0.231 0.000 1.309 230 I CB 0.723 38.382 38.000 -0.569 0.000 1.415 230 I HN 0.277 nan 8.210 nan 0.000 0.492 231 P HA 0.045 nan 4.420 nan 0.000 0.266 231 P C 0.602 177.910 177.300 0.014 0.000 1.195 231 P CA -0.143 62.945 63.100 -0.019 0.000 0.768 231 P CB 0.727 32.431 31.700 0.007 0.000 0.838 232 E N 2.168 122.380 120.200 0.020 0.000 2.169 232 E HA -0.258 4.093 4.350 0.000 0.000 0.202 232 E C 1.469 178.042 176.600 -0.045 0.000 1.016 232 E CA 1.592 58.001 56.400 0.014 0.000 0.817 232 E CB -0.174 29.527 29.700 0.002 0.000 0.736 232 E HN 0.565 nan 8.360 nan 0.000 0.462 233 E N -0.414 119.687 120.200 -0.165 0.000 2.502 233 E HA -0.011 4.339 4.350 0.000 0.000 0.194 233 E C -0.008 176.466 176.600 -0.210 0.000 1.062 233 E CA 0.241 56.475 56.400 -0.277 0.000 0.867 233 E CB -0.323 29.045 29.700 -0.553 0.000 0.888 233 E HN -0.022 nan 8.360 nan 0.000 0.510 234 T N 1.526 116.039 114.554 -0.068 0.000 2.871 234 T HA 0.107 4.457 4.350 0.000 0.000 0.296 234 T C 1.078 175.795 174.700 0.028 0.000 0.998 234 T CA 0.005 62.138 62.100 0.056 0.000 1.162 234 T CB 1.602 70.525 68.868 0.092 0.000 0.947 234 T HN -0.055 nan 8.240 nan 0.000 0.536 235 V N 2.538 122.457 119.914 0.008 0.000 3.359 235 V HA 0.196 4.316 4.120 0.000 0.000 0.245 235 V C 0.731 176.822 176.094 -0.006 0.000 1.247 235 V CA 0.667 62.952 62.300 -0.025 0.000 1.145 235 V CB 0.292 32.060 31.823 -0.092 0.000 0.906 235 V HN 0.777 nan 8.190 nan 0.000 0.464 236 E N -0.807 119.405 120.200 0.021 0.000 2.288 236 E HA 0.524 4.874 4.350 0.000 0.000 0.268 236 E C -1.859 174.847 176.600 0.175 0.000 0.885 236 E CA -0.707 55.747 56.400 0.090 0.000 0.767 236 E CB 2.815 32.577 29.700 0.103 0.000 1.220 236 E HN 0.187 nan 8.360 nan 0.000 0.427 237 Y N 2.091 122.424 120.300 0.054 0.000 2.322 237 Y HA 0.404 4.954 4.550 0.000 0.000 0.324 237 Y C -1.901 174.020 175.900 0.034 0.000 1.027 237 Y CA -1.055 57.073 58.100 0.046 0.000 1.179 237 Y CB 1.000 39.488 38.460 0.047 0.000 1.136 237 Y HN 0.443 nan 8.280 nan 0.000 0.449 238 L N 6.338 127.591 121.223 0.050 0.000 2.294 238 L HA 0.875 5.215 4.340 0.000 0.000 0.283 238 L C -0.664 176.199 176.870 -0.012 0.000 1.015 238 L CA -0.420 54.412 54.840 -0.013 0.000 0.831 238 L CB 0.893 42.834 42.059 -0.198 0.000 1.217 238 L HN 0.724 nan 8.230 nan 0.000 0.420 239 A N 4.883 127.768 122.820 0.107 0.000 2.363 239 A HA 0.631 4.951 4.320 0.000 0.000 0.270 239 A C -0.624 176.992 177.584 0.054 0.000 1.121 239 A CA -0.416 51.694 52.037 0.121 0.000 0.800 239 A CB 0.547 19.680 19.000 0.220 0.000 1.052 239 A HN 0.541 nan 8.150 nan 0.000 0.493 240 V N 3.791 123.748 119.914 0.073 0.000 2.334 240 V HA 0.550 4.670 4.120 0.000 0.000 0.281 240 V C -0.431 175.718 176.094 0.091 0.000 1.016 240 V CA -0.237 62.103 62.300 0.068 0.000 0.832 240 V CB 0.735 32.601 31.823 0.072 0.000 0.999 240 V HN 1.048 nan 8.190 nan 0.000 0.439 244 A N -0.361 122.304 122.820 -0.258 0.000 2.306 244 A HA 0.858 5.178 4.320 0.000 0.000 0.330 244 A C 0.529 178.119 177.584 0.011 0.000 1.146 244 A CA -0.542 51.444 52.037 -0.086 0.000 0.827 244 A CB 1.146 20.120 19.000 -0.044 0.000 1.178 244 A HN 0.871 nan 8.150 nan 0.000 0.490 245 L N 1.225 122.482 121.223 0.057 0.000 2.615 245 L HA 0.289 4.629 4.340 0.000 0.000 0.155 245 L C 2.043 178.926 176.870 0.021 0.000 1.194 245 L CA 1.165 56.036 54.840 0.051 0.000 1.826 245 L CB 0.150 42.246 42.059 0.063 0.000 2.324 245 L HN 0.826 nan 8.230 nan 0.000 0.520 246 G N -1.486 107.324 108.800 0.018 0.000 2.796 246 G HA2 0.112 4.072 3.960 0.000 0.000 0.210 246 G HA3 0.112 4.072 3.960 0.000 0.000 0.210 246 G C -1.087 173.857 174.900 0.074 0.000 1.146 246 G CA 0.618 45.755 45.100 0.060 0.000 0.779 246 G HN 0.700 nan 8.290 nan 0.000 0.535 247 D N -1.346 119.086 120.400 0.053 0.000 2.219 247 D HA 0.391 5.031 4.640 0.000 0.000 0.191 247 D C 0.258 176.583 176.300 0.042 0.000 1.272 247 D CA -0.462 53.567 54.000 0.048 0.000 0.873 247 D CB 0.084 40.910 40.800 0.043 0.000 1.730 247 D HN 0.200 nan 8.370 nan 0.000 0.519 253 E N 1.968 122.001 120.200 -0.278 0.000 2.437 253 E HA 0.100 4.450 4.350 0.000 0.000 0.189 253 E C -0.126 176.072 176.600 -0.669 0.000 1.054 253 E CA 0.143 56.242 56.400 -0.501 0.000 0.874 253 E CB 0.366 29.717 29.700 -0.583 0.000 1.011 253 E HN 0.469 nan 8.360 nan 0.000 0.474 254 Y N -0.513 119.869 120.300 0.136 0.000 2.738 254 Y HA 0.175 4.725 4.550 0.000 0.000 0.249 254 Y C 0.167 176.190 175.900 0.205 0.000 1.153 254 Y CA -0.578 57.620 58.100 0.162 0.000 1.165 254 Y CB 0.815 39.322 38.460 0.079 0.000 1.235 254 Y HN -0.091 nan 8.280 nan 0.000 0.559 255 T N -3.351 111.350 114.554 0.246 0.000 2.802 255 T HA 0.474 4.824 4.350 0.000 0.000 0.311 255 T C -1.399 173.395 174.700 0.155 0.000 1.405 255 T CA -0.901 61.304 62.100 0.174 0.000 1.016 255 T CB 1.524 70.441 68.868 0.081 0.000 1.352 255 T HN -0.132 nan 8.240 nan 0.000 0.498 256 V N 2.495 122.496 119.914 0.145 0.000 2.498 256 V HA 0.663 4.783 4.120 0.000 0.000 0.279 256 V C 0.264 176.445 176.094 0.144 0.000 1.048 256 V CA -0.039 62.351 62.300 0.149 0.000 0.967 256 V CB 1.068 32.982 31.823 0.152 0.000 0.988 256 V HN 1.284 nan 8.190 nan 0.000 0.473 257 S N 7.539 123.323 115.700 0.141 0.000 2.541 257 S HA 0.697 5.167 4.470 0.000 0.000 0.283 257 S C -0.572 174.091 174.600 0.105 0.000 1.196 257 S CA -0.747 57.543 58.200 0.150 0.000 1.062 257 S CB 1.303 64.632 63.200 0.215 0.000 1.009 257 S HN 0.621 nan 8.310 nan 0.000 0.502 258 I N 2.001 122.601 120.570 0.049 0.000 2.378 258 I HA 0.307 4.477 4.170 0.000 0.000 0.291 258 I C -0.319 175.718 176.117 -0.134 0.000 0.992 258 I CA -0.730 60.543 61.300 -0.045 0.000 1.154 258 I CB 1.578 39.551 38.000 -0.046 0.000 1.315 258 I HN 0.752 nan 8.210 nan 0.000 0.448 259 C N 5.684 124.835 119.300 -0.248 0.000 2.285 259 C HA 0.629 5.089 4.460 0.000 0.000 0.335 259 C C 1.447 176.332 174.990 -0.176 0.000 1.267 259 C CA -0.293 58.484 59.018 -0.402 0.000 1.762 259 C CB 0.196 27.593 27.740 -0.572 0.000 2.365 259 C HN 0.950 nan 8.230 nan 0.000 0.527 260 A N 4.906 127.658 122.820 -0.113 0.000 2.147 260 A HA 0.302 4.622 4.320 0.000 0.000 0.211 260 A C 0.674 178.287 177.584 0.049 0.000 1.160 260 A CA 0.583 52.615 52.037 -0.008 0.000 0.781 260 A CB 0.036 19.012 19.000 -0.041 0.000 0.842 260 A HN 0.849 nan 8.150 nan 0.000 0.475 261 K N 0.185 120.605 120.400 0.034 0.000 2.600 261 K HA 0.293 4.613 4.320 0.000 0.000 0.262 261 K C -2.470 174.126 176.600 -0.006 0.000 0.935 261 K CA -0.200 56.082 56.287 -0.009 0.000 0.866 261 K CB 1.060 33.516 32.500 -0.072 0.000 1.354 261 K HN 0.234 nan 8.250 nan 0.000 0.419 262 D N 0.626 121.024 120.400 -0.003 0.000 2.727 262 D HA 0.182 4.822 4.640 0.000 0.000 0.264 262 D C 0.682 176.992 176.300 0.017 0.000 1.101 262 D CA -0.379 53.664 54.000 0.072 0.000 1.122 262 D CB 0.881 41.828 40.800 0.246 0.000 1.390 262 D HN 0.286 nan 8.370 nan 0.000 0.606 263 S N -1.362 114.375 115.700 0.061 0.000 2.441 263 S HA -0.187 4.284 4.470 0.000 0.000 0.242 263 S C 1.256 175.866 174.600 0.016 0.000 1.018 263 S CA 1.935 60.163 58.200 0.047 0.000 0.988 263 S CB -0.720 62.541 63.200 0.102 0.000 0.778 263 S HN 0.588 nan 8.310 nan 0.000 0.498 264 S N -0.850 114.844 115.700 -0.010 0.000 2.664 264 S HA 0.606 5.076 4.470 0.000 0.000 0.245 264 S C 0.510 175.056 174.600 -0.090 0.000 1.019 264 S CA 0.258 58.434 58.200 -0.039 0.000 0.996 264 S CB 0.169 63.351 63.200 -0.031 0.000 0.878 264 S HN 1.141 nan 8.310 nan 0.000 0.493 265 G N 1.252 109.985 108.800 -0.112 0.000 2.440 265 G HA2 0.155 4.115 3.960 0.000 0.000 0.684 265 G HA3 0.155 4.115 3.960 0.000 0.000 0.684 265 G C -3.609 171.158 174.900 -0.222 0.000 1.309 265 G CA -1.052 43.967 45.100 -0.135 0.000 0.931 265 G HN 0.171 nan 8.290 nan 0.000 0.612 266 P HA 0.370 nan 4.420 nan 0.000 0.268 266 P C -0.308 176.842 177.300 -0.250 0.000 1.204 266 P CA 0.096 63.095 63.100 -0.169 0.000 0.768 266 P CB 0.153 31.774 31.700 -0.131 0.000 0.842 267 Y N 0.654 120.865 120.300 -0.149 0.000 2.357 267 Y HA 0.037 4.587 4.550 0.000 0.000 0.340 267 Y C 1.793 177.521 175.900 -0.287 0.000 1.260 267 Y CA 0.126 57.993 58.100 -0.388 0.000 1.425 267 Y CB 0.179 38.470 38.460 -0.280 0.000 1.326 267 Y HN 0.412 nan 8.280 nan 0.000 0.580 268 H N 3.517 122.385 119.070 -0.337 0.000 3.216 268 H HA -0.189 4.367 4.556 0.000 0.000 0.283 268 H C 0.678 176.068 175.328 0.103 0.000 0.921 268 H CA 0.853 56.875 56.048 -0.043 0.000 1.419 268 H CB -0.000 29.764 29.762 0.004 0.000 1.460 268 H HN 0.941 nan 8.280 nan 0.000 0.553 269 Y N 4.443 124.562 120.300 -0.301 0.000 2.030 269 Y HA -0.363 4.187 4.550 0.000 0.000 0.274 269 Y C 2.340 178.187 175.900 -0.088 0.000 1.153 269 Y CA 1.399 59.394 58.100 -0.176 0.000 1.115 269 Y CB -0.117 38.233 38.460 -0.182 0.000 0.969 269 Y HN 0.784 nan 8.280 nan 0.000 0.488 270 A N -0.088 122.655 122.820 -0.129 0.000 1.948 270 A HA -0.267 4.053 4.320 0.000 0.000 0.220 270 A C 2.031 179.697 177.584 0.137 0.000 1.177 270 A CA 1.885 53.891 52.037 -0.051 0.000 0.636 270 A CB -1.058 17.962 19.000 0.034 0.000 0.815 270 A HN 0.580 nan 8.150 nan 0.000 0.449 271 L N -0.064 121.379 121.223 0.367 0.000 2.072 271 L HA -0.050 4.290 4.340 0.000 0.000 0.205 271 L C 2.450 179.411 176.870 0.152 0.000 1.079 271 L CA 2.275 57.274 54.840 0.265 0.000 0.752 271 L CB -0.633 41.563 42.059 0.228 0.000 0.906 271 L HN 0.511 nan 8.230 nan 0.000 0.436 272 R N -0.110 120.462 120.500 0.119 0.000 2.081 272 R HA -0.195 4.145 4.340 0.000 0.000 0.235 272 R C 2.203 178.510 176.300 0.011 0.000 1.131 272 R CA 1.753 57.879 56.100 0.043 0.000 0.960 272 R CB -0.240 30.100 30.300 0.067 0.000 0.856 272 R HN 0.328 nan 8.270 nan 0.000 0.436 273 K N -0.427 119.981 120.400 0.013 0.000 2.097 273 K HA -0.197 4.123 4.320 0.000 0.000 0.206 273 K C 2.206 178.802 176.600 -0.007 0.000 1.049 273 K CA 1.674 57.934 56.287 -0.044 0.000 0.933 273 K CB -0.403 32.012 32.500 -0.142 0.000 0.717 273 K HN 0.420 nan 8.250 nan 0.000 0.442 274 H N 0.801 119.836 119.070 -0.058 0.000 2.319 274 H HA -0.120 4.436 4.556 0.000 0.000 0.299 274 H C 2.054 177.356 175.328 -0.044 0.000 1.092 274 H CA 1.533 57.563 56.048 -0.030 0.000 1.302 274 H CB 0.039 29.816 29.762 0.024 0.000 1.373 274 H HN 0.103 nan 8.280 nan 0.000 0.497 275 L N 0.246 121.374 121.223 -0.159 0.000 2.079 275 L HA -0.204 4.136 4.340 0.000 0.000 0.210 275 L C 2.821 179.511 176.870 -0.301 0.000 1.081 275 L CA 0.963 55.653 54.840 -0.250 0.000 0.752 275 L CB -0.309 41.627 42.059 -0.204 0.000 0.896 275 L HN 0.175 nan 8.230 nan 0.000 0.433 276 V N -0.587 119.145 119.914 -0.304 0.000 2.295 276 V HA -0.270 3.850 4.120 0.000 0.000 0.246 276 V C 2.465 178.316 176.094 -0.405 0.000 1.049 276 V CA 1.752 63.753 62.300 -0.498 0.000 1.024 276 V CB -0.368 31.231 31.823 -0.374 0.000 0.648 276 V HN 0.366 nan 8.190 nan 0.000 0.447 277 E N 0.286 120.349 120.200 -0.228 0.000 2.049 277 E HA -0.214 4.136 4.350 0.000 0.000 0.198 277 E C 2.078 178.581 176.600 -0.162 0.000 1.007 277 E CA 1.501 57.815 56.400 -0.144 0.000 0.809 277 E CB -0.506 29.166 29.700 -0.046 0.000 0.749 277 E HN 0.520 nan 8.360 nan 0.000 0.450 278 L N -0.358 120.733 121.223 -0.219 0.000 2.081 278 L HA -0.264 4.077 4.340 0.000 0.000 0.212 278 L C 2.370 179.163 176.870 -0.129 0.000 1.080 278 L CA 1.333 56.068 54.840 -0.176 0.000 0.754 278 L CB -0.532 41.395 42.059 -0.221 0.000 0.893 278 L HN 0.178 nan 8.230 nan 0.000 0.433 279 A N -0.058 122.653 122.820 -0.182 0.000 1.855 279 A HA -0.199 4.122 4.320 0.000 0.000 0.215 279 A C 2.310 179.857 177.584 -0.061 0.000 1.191 279 A CA 1.567 53.537 52.037 -0.112 0.000 0.613 279 A CB -0.356 18.512 19.000 -0.220 0.000 0.829 279 A HN 0.279 nan 8.150 nan 0.000 0.442 280 K N -0.754 119.591 120.400 -0.092 0.000 2.034 280 K HA -0.165 4.155 4.320 0.000 0.000 0.214 280 K C 2.106 178.563 176.600 -0.238 0.000 1.051 280 K CA 2.078 58.321 56.287 -0.073 0.000 0.931 280 K CB -0.660 31.814 32.500 -0.043 0.000 0.715 280 K HN 0.483 nan 8.250 nan 0.000 0.446 281 T N 1.285 115.729 114.554 -0.183 0.000 2.759 281 T HA -0.105 4.245 4.350 0.000 0.000 0.269 281 T C 1.260 175.802 174.700 -0.263 0.000 1.042 281 T CA 1.255 63.239 62.100 -0.193 0.000 1.140 281 T CB -0.134 68.686 68.868 -0.079 0.000 0.864 281 T HN 0.271 nan 8.240 nan 0.000 0.455 282 N N 0.114 118.714 118.700 -0.167 0.000 2.235 282 N HA 0.008 4.748 4.740 0.000 0.000 0.209 282 N C -0.712 174.839 175.510 0.067 0.000 1.122 282 N CA -0.009 53.033 53.050 -0.013 0.000 0.845 282 N CB 0.314 38.835 38.487 0.057 0.000 1.004 282 N HN 0.459 nan 8.380 nan 0.000 0.499 283 H N 0.062 119.176 119.070 0.073 0.000 2.756 283 H HA -0.130 4.426 4.556 0.000 0.000 0.315 283 H C -0.169 175.216 175.328 0.095 0.000 1.210 283 H CA 0.640 56.734 56.048 0.077 0.000 1.150 283 H CB -1.983 27.818 29.762 0.065 0.000 1.463 283 H HN 0.337 nan 8.280 nan 0.000 0.427 284 I N 1.074 121.720 120.570 0.127 0.000 2.331 284 I HA 0.084 4.254 4.170 0.000 0.000 0.292 284 I C 0.892 177.016 176.117 0.011 0.000 0.998 284 I CA -0.493 60.866 61.300 0.098 0.000 1.267 284 I CB 1.227 39.307 38.000 0.134 0.000 1.386 284 I HN -0.069 nan 8.210 nan 0.000 0.476 285 E N 6.473 126.445 120.200 -0.380 0.000 2.383 285 E HA 0.057 4.407 4.350 0.000 0.000 0.257 285 E C -1.132 175.369 176.600 -0.166 0.000 1.079 285 E CA 0.559 56.715 56.400 -0.406 0.000 0.934 285 E CB -0.028 29.157 29.700 -0.857 0.000 0.978 285 E HN 0.375 nan 8.360 nan 0.000 0.462 286 Y N 0.673 120.904 120.300 -0.115 0.000 2.605 286 Y HA 0.773 5.323 4.550 0.000 0.000 0.343 286 Y C -0.694 175.195 175.900 -0.019 0.000 1.036 286 Y CA -1.566 56.503 58.100 -0.052 0.000 1.065 286 Y CB 1.391 39.824 38.460 -0.044 0.000 1.288 286 Y HN 0.054 nan 8.280 nan 0.000 0.481 287 K N 1.270 121.744 120.400 0.123 0.000 2.378 287 K HA 0.642 4.962 4.320 0.000 0.000 0.252 287 K C -1.756 174.951 176.600 0.179 0.000 0.931 287 K CA -0.743 55.590 56.287 0.076 0.000 0.794 287 K CB 2.319 34.849 32.500 0.049 0.000 1.181 287 K HN 0.682 nan 8.250 nan 0.000 0.425 288 V N 4.035 124.049 119.914 0.166 0.000 2.432 288 V HA 0.299 4.419 4.120 0.000 0.000 0.271 288 V C -0.302 175.804 176.094 0.020 0.000 1.046 288 V CA -0.266 62.094 62.300 0.100 0.000 0.945 288 V CB 1.039 32.928 31.823 0.110 0.000 0.992 288 V HN 0.701 nan 8.190 nan 0.000 0.471 289 D N 3.678 124.042 120.400 -0.059 0.000 2.490 289 D HA 0.591 5.231 4.640 0.000 0.000 0.232 289 D C -0.684 175.475 176.300 -0.234 0.000 1.053 289 D CA -0.364 53.573 54.000 -0.105 0.000 0.914 289 D CB 2.835 43.600 40.800 -0.058 0.000 1.431 289 D HN 0.307 nan 8.370 nan 0.000 0.483 290 I N 2.179 122.656 120.570 -0.155 0.000 2.389 290 I HA 0.188 4.358 4.170 0.000 0.000 0.288 290 I C -0.947 175.132 176.117 -0.064 0.000 0.999 290 I CA -0.803 60.401 61.300 -0.160 0.000 1.129 290 I CB 0.957 38.906 38.000 -0.084 0.000 1.288 290 I HN 0.120 nan 8.210 nan 0.000 0.444 291 Y N 7.547 127.837 120.300 -0.016 0.000 2.353 291 Y HA 0.320 4.870 4.550 0.000 0.000 0.340 291 Y C -1.646 174.170 175.900 -0.142 0.000 0.972 291 Y CA -3.094 54.969 58.100 -0.061 0.000 1.157 291 Y CB 0.245 38.709 38.460 0.008 0.000 1.157 291 Y HN 0.422 nan 8.280 nan 0.000 0.495 292 P HA -0.049 nan 4.420 nan 0.000 0.241 292 P C -0.199 176.863 177.300 -0.397 0.000 1.191 292 P CA 1.086 63.944 63.100 -0.403 0.000 0.771 292 P CB 0.248 31.531 31.700 -0.695 0.000 0.929 293 Y N -2.231 118.140 120.300 0.119 0.000 2.696 293 Y HA 0.271 4.821 4.550 0.000 0.000 0.260 293 Y C 1.956 177.929 175.900 0.121 0.000 1.165 293 Y CA -1.920 56.239 58.100 0.099 0.000 1.189 293 Y CB -1.683 36.826 38.460 0.080 0.000 1.180 293 Y HN -0.091 nan 8.280 nan 0.000 0.538 304 A N -0.514 122.228 122.820 -0.130 0.000 3.408 304 A HA -0.160 4.160 4.320 0.000 0.000 0.269 304 A C 2.382 179.901 177.584 -0.109 0.000 1.124 304 A CA 2.917 54.834 52.037 -0.199 0.000 0.999 304 A CB -2.292 16.549 19.000 -0.265 0.000 1.067 304 A HN 2.421 nan 8.150 nan 0.000 0.815 305 G N -1.204 107.577 108.800 -0.031 0.000 2.733 305 G HA2 0.267 4.227 3.960 0.000 0.000 0.213 305 G HA3 0.267 4.227 3.960 0.000 0.000 0.213 305 G C 0.598 175.469 174.900 -0.049 0.000 1.351 305 G CA 0.188 45.243 45.100 -0.073 0.000 0.853 305 G HN 0.880 nan 8.290 nan 0.000 0.590 306 F N 1.138 121.041 119.950 -0.079 0.000 2.023 306 F HA -0.151 4.376 4.527 0.000 0.000 0.436 306 F C 0.736 176.493 175.800 -0.071 0.000 0.764 306 F CA 0.758 58.720 58.000 -0.063 0.000 1.010 306 F CB 0.077 39.043 39.000 -0.057 0.000 0.809 306 F HN 0.213 nan 8.300 nan 0.000 0.537 307 D N 4.604 125.091 120.400 0.144 0.000 2.545 307 D HA 0.345 4.985 4.640 0.000 0.000 0.227 307 D C -0.666 175.679 176.300 0.076 0.000 1.150 307 D CA 0.051 54.095 54.000 0.073 0.000 1.046 307 D CB -0.024 40.802 40.800 0.043 0.000 1.098 307 D HN 0.340 nan 8.370 nan 0.000 0.502 308 V N -0.596 119.353 119.914 0.058 0.000 3.114 308 V HA 0.556 4.676 4.120 0.000 0.000 0.308 308 V C -0.322 175.804 176.094 0.053 0.000 1.168 308 V CA -1.345 60.991 62.300 0.060 0.000 1.015 308 V CB 1.776 33.666 31.823 0.112 0.000 1.050 308 V HN 0.025 nan 8.190 nan 0.000 0.433 309 K N 2.269 122.671 120.400 0.005 0.000 2.339 309 K HA 0.427 4.747 4.320 0.000 0.000 0.286 309 K C -0.408 176.308 176.600 0.193 0.000 1.050 309 K CA -0.102 56.152 56.287 -0.055 0.000 0.956 309 K CB 0.202 32.437 32.500 -0.441 0.000 0.990 309 K HN 1.066 nan 8.250 nan 0.000 0.475 310 H N -0.100 119.036 119.070 0.109 0.000 2.457 310 H HA 0.737 5.293 4.556 0.000 0.000 0.335 310 H C -0.871 174.633 175.328 0.294 0.000 1.115 310 H CA -1.314 54.859 56.048 0.208 0.000 1.219 310 H CB 1.616 31.493 29.762 0.193 0.000 1.471 310 H HN 0.562 nan 8.280 nan 0.000 0.491 311 A N 3.705 126.588 122.820 0.105 0.000 2.527 311 A HA 0.645 4.965 4.320 0.000 0.000 0.293 311 A C -1.574 175.750 177.584 -0.433 0.000 1.117 311 A CA -1.001 50.899 52.037 -0.229 0.000 0.723 311 A CB 2.051 20.936 19.000 -0.192 0.000 1.313 311 A HN 0.731 nan 8.150 nan 0.000 0.411 312 L N 2.414 123.231 121.223 -0.676 0.000 2.476 312 L HA 0.611 4.951 4.340 0.000 0.000 0.269 312 L C -1.671 175.045 176.870 -0.256 0.000 0.965 312 L CA -0.768 53.793 54.840 -0.465 0.000 0.845 312 L CB 1.639 43.268 42.059 -0.716 0.000 1.259 312 L HN 0.879 nan 8.230 nan 0.000 0.403 313 I N 1.798 122.303 120.570 -0.109 0.000 3.145 313 I HA 1.047 5.217 4.170 0.000 0.000 0.313 313 I C -0.476 175.675 176.117 0.057 0.000 1.122 313 I CA -1.431 59.853 61.300 -0.026 0.000 0.987 313 I CB 1.534 39.494 38.000 -0.067 0.000 1.236 313 I HN 0.547 nan 8.210 nan 0.000 0.453 314 G N 0.937 109.793 108.800 0.095 0.000 2.519 314 G HA2 0.751 4.711 3.960 0.000 0.000 0.292 314 G HA3 0.751 4.711 3.960 0.000 0.000 0.292 314 G C -1.279 173.674 174.900 0.088 0.000 1.507 314 G CA -0.221 44.931 45.100 0.088 0.000 0.806 314 G HN 1.138 nan 8.290 nan 0.000 0.523 315 A N -0.434 122.426 122.820 0.066 0.000 2.507 315 A HA 0.597 4.917 4.320 0.000 0.000 0.235 315 A C 1.164 178.774 177.584 0.043 0.000 1.070 315 A CA 0.780 52.855 52.037 0.062 0.000 0.768 315 A CB 0.158 19.184 19.000 0.045 0.000 1.011 315 A HN 2.057 nan 8.150 nan 0.000 0.502 316 G N 0.534 109.359 108.800 0.041 0.000 2.364 316 G HA2 0.494 4.454 3.960 0.000 0.000 0.267 316 G HA3 0.494 4.454 3.960 0.000 0.000 0.267 316 G C -0.004 174.880 174.900 -0.026 0.000 1.233 316 G CA -0.323 44.785 45.100 0.014 0.000 0.885 316 G HN 0.994 nan 8.290 nan 0.000 0.490 317 I N -0.215 120.327 120.570 -0.047 0.000 2.562 317 I HA 0.575 4.745 4.170 0.000 0.000 0.301 317 I C -0.687 175.398 176.117 -0.054 0.000 1.003 317 I CA -1.214 60.054 61.300 -0.055 0.000 1.127 317 I CB 2.363 40.315 38.000 -0.081 0.000 1.304 317 I HN 0.301 nan 8.210 nan 0.000 0.446 318 D N 2.714 123.089 120.400 -0.041 0.000 2.277 318 D HA 0.280 4.920 4.640 0.000 0.000 0.250 318 D C 0.214 176.499 176.300 -0.026 0.000 1.032 318 D CA 0.088 54.071 54.000 -0.027 0.000 0.947 318 D CB 1.338 42.126 40.800 -0.021 0.000 1.159 318 D HN 0.916 nan 8.370 nan 0.000 0.460 319 S N 1.670 117.364 115.700 -0.010 0.000 3.523 319 S HA -0.245 4.225 4.470 0.000 0.000 0.218 319 S C 0.160 174.702 174.600 -0.098 0.000 0.645 319 S CA 0.533 58.722 58.200 -0.017 0.000 1.390 319 S CB -1.604 61.638 63.200 0.071 0.000 1.199 319 S HN 0.488 nan 8.310 nan 0.000 0.375 320 S N 2.464 118.073 115.700 -0.152 0.000 2.554 320 S HA 0.083 4.553 4.470 0.000 0.000 0.290 320 S C 1.100 175.543 174.600 -0.262 0.000 1.309 320 S CA 1.067 59.100 58.200 -0.279 0.000 1.047 320 S CB -0.485 62.453 63.200 -0.437 0.000 0.828 320 S HN 1.183 nan 8.310 nan 0.000 0.509 321 H N -0.254 118.718 119.070 -0.164 0.000 3.631 321 H HA -0.245 4.311 4.556 0.000 0.000 0.202 321 H C 0.045 175.138 175.328 -0.392 0.000 1.029 321 H CA 0.662 56.581 56.048 -0.216 0.000 1.208 321 H CB -1.316 28.383 29.762 -0.105 0.000 1.124 321 H HN 0.757 nan 8.280 nan 0.000 0.329 322 A N 0.326 122.903 122.820 -0.406 0.000 2.497 322 A HA 0.493 4.813 4.320 0.000 0.000 0.280 322 A C -0.258 176.754 177.584 -0.955 0.000 1.065 322 A CA -0.239 51.212 52.037 -0.977 0.000 0.781 322 A CB 0.161 18.519 19.000 -1.071 0.000 1.289 322 A HN 0.545 nan 8.150 nan 0.000 0.415 323 F N -0.340 119.550 119.950 -0.099 0.000 2.572 323 F HA -0.207 4.320 4.527 0.000 0.000 0.282 323 F C 0.366 176.127 175.800 -0.065 0.000 1.047 323 F CA 0.857 58.809 58.000 -0.079 0.000 1.022 323 F CB -1.838 37.121 39.000 -0.069 0.000 1.226 323 F HN 0.697 nan 8.300 nan 0.000 0.827 324 E N 1.400 121.613 120.200 0.022 0.000 2.318 324 E HA 0.749 5.099 4.350 0.000 0.000 0.265 324 E C 0.248 176.861 176.600 0.023 0.000 1.069 324 E CA -0.971 55.426 56.400 -0.005 0.000 0.893 324 E CB 1.480 31.156 29.700 -0.040 0.000 1.076 324 E HN 0.484 nan 8.360 nan 0.000 0.414 325 R N 0.578 121.085 120.500 0.011 0.000 2.634 325 R HA 0.399 4.739 4.340 0.000 0.000 0.263 325 R C -1.500 174.821 176.300 0.034 0.000 1.060 325 R CA -0.289 55.828 56.100 0.028 0.000 0.898 325 R CB 2.188 32.489 30.300 0.002 0.000 1.253 325 R HN 0.603 nan 8.270 nan 0.000 0.461 326 T N 0.047 114.655 114.554 0.090 0.000 2.671 326 T HA 0.361 4.711 4.350 0.000 0.000 0.300 326 T C -1.951 172.874 174.700 0.208 0.000 1.238 326 T CA -0.506 61.646 62.100 0.087 0.000 1.020 326 T CB 1.242 70.127 68.868 0.028 0.000 1.503 326 T HN 0.590 nan 8.240 nan 0.000 0.497 327 H N 0.900 119.958 119.070 -0.020 0.000 2.572 327 H HA 0.344 4.900 4.556 0.000 0.000 0.359 327 H C 1.159 176.461 175.328 -0.043 0.000 1.134 327 H CA 0.083 56.091 56.048 -0.066 0.000 1.187 327 H CB 2.288 31.953 29.762 -0.162 0.000 1.597 327 H HN 0.963 nan 8.280 nan 0.000 0.524 328 E N 1.829 121.681 120.200 -0.580 0.000 2.187 328 E HA -0.245 4.105 4.350 0.000 0.000 0.199 328 E C 1.243 177.764 176.600 -0.132 0.000 1.004 328 E CA 2.154 58.356 56.400 -0.330 0.000 0.813 328 E CB 0.013 29.482 29.700 -0.384 0.000 0.736 328 E HN 0.547 nan 8.360 nan 0.000 0.468 329 S N 0.463 116.187 115.700 0.039 0.000 2.399 329 S HA -0.190 4.280 4.470 0.000 0.000 0.231 329 S C 2.184 176.849 174.600 0.110 0.000 1.022 329 S CA 1.112 59.377 58.200 0.107 0.000 0.983 329 S CB -0.334 63.060 63.200 0.323 0.000 0.803 329 S HN 0.329 nan 8.310 nan 0.000 0.480 330 S N 1.561 117.374 115.700 0.188 0.000 2.356 330 S HA -0.054 4.416 4.470 0.000 0.000 0.223 330 S C 1.881 176.551 174.600 0.117 0.000 1.032 330 S CA 1.244 59.550 58.200 0.177 0.000 1.005 330 S CB -0.575 62.686 63.200 0.102 0.000 0.867 330 S HN 0.467 nan 8.310 nan 0.000 0.449 331 I N 2.310 122.911 120.570 0.051 0.000 2.127 331 I HA -0.176 3.994 4.170 0.000 0.000 0.241 331 I C 2.901 179.033 176.117 0.024 0.000 1.075 331 I CA 1.577 62.896 61.300 0.032 0.000 1.334 331 I CB -2.079 35.920 38.000 -0.001 0.000 1.040 331 I HN 0.370 nan 8.210 nan 0.000 0.405 332 A N 0.573 123.372 122.820 -0.033 0.000 1.873 332 A HA -0.266 4.054 4.320 0.000 0.000 0.218 332 A C 2.248 179.806 177.584 -0.044 0.000 1.193 332 A CA 1.977 53.961 52.037 -0.087 0.000 0.629 332 A CB -1.100 17.783 19.000 -0.195 0.000 0.826 332 A HN 0.469 nan 8.150 nan 0.000 0.447 333 H N -0.493 118.619 119.070 0.070 0.000 2.353 333 H HA -0.072 4.484 4.556 0.000 0.000 0.300 333 H C 2.424 177.801 175.328 0.082 0.000 1.090 333 H CA 1.923 58.021 56.048 0.083 0.000 1.327 333 H CB -0.873 28.951 29.762 0.103 0.000 1.383 333 H HN 0.496 nan 8.280 nan 0.000 0.508 334 T N 1.056 115.727 114.554 0.196 0.000 2.746 334 T HA -0.122 4.228 4.350 0.000 0.000 0.267 334 T C 1.869 176.643 174.700 0.123 0.000 1.039 334 T CA 1.246 63.430 62.100 0.140 0.000 1.142 334 T CB -0.088 68.847 68.868 0.111 0.000 0.866 334 T HN 0.473 nan 8.240 nan 0.000 0.444 335 E N 1.036 121.297 120.200 0.102 0.000 2.085 335 E HA -0.137 4.213 4.350 0.000 0.000 0.194 335 E C 2.555 179.227 176.600 0.120 0.000 0.994 335 E CA 1.091 57.549 56.400 0.098 0.000 0.801 335 E CB -0.231 29.500 29.700 0.052 0.000 0.743 335 E HN 0.507 nan 8.360 nan 0.000 0.453 336 A N 1.262 124.149 122.820 0.111 0.000 1.930 336 A HA -0.133 4.187 4.320 0.000 0.000 0.217 336 A C 2.149 179.841 177.584 0.180 0.000 1.175 336 A CA 0.782 52.894 52.037 0.125 0.000 0.627 336 A CB -0.490 18.584 19.000 0.123 0.000 0.815 336 A HN 0.208 nan 8.150 nan 0.000 0.443 337 L N -0.498 120.821 121.223 0.159 0.000 2.056 337 L HA -0.120 4.220 4.340 0.000 0.000 0.207 337 L C 2.501 179.476 176.870 0.174 0.000 1.078 337 L CA 1.228 56.147 54.840 0.132 0.000 0.749 337 L CB -0.251 41.858 42.059 0.083 0.000 0.901 337 L HN 0.261 nan 8.230 nan 0.000 0.433 338 V N -0.739 119.289 119.914 0.189 0.000 2.332 338 V HA -0.366 3.754 4.120 0.000 0.000 0.248 338 V C 2.143 178.405 176.094 0.279 0.000 1.055 338 V CA 2.096 64.541 62.300 0.242 0.000 1.038 338 V CB -0.649 31.304 31.823 0.215 0.000 0.651 338 V HN 0.498 nan 8.190 nan 0.000 0.450 339 Y N 1.099 121.477 120.300 0.131 0.000 2.070 339 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 339 Y C 2.419 178.370 175.900 0.083 0.000 1.148 339 Y CA 2.141 60.299 58.100 0.097 0.000 1.125 339 Y CB -0.571 37.924 38.460 0.059 0.000 0.975 339 Y HN 0.174 nan 8.280 nan 0.000 0.492 340 A N -0.510 122.457 122.820 0.244 0.000 1.908 340 A HA -0.296 4.024 4.320 0.000 0.000 0.218 340 A C 2.186 179.796 177.584 0.044 0.000 1.181 340 A CA 1.846 53.955 52.037 0.119 0.000 0.627 340 A CB -1.718 17.362 19.000 0.132 0.000 0.818 340 A HN 0.806 nan 8.150 nan 0.000 0.445 341 Y N 0.515 120.799 120.300 -0.027 0.000 2.128 341 Y HA -0.083 4.467 4.550 0.000 0.000 0.284 341 Y C 1.080 176.973 175.900 -0.012 0.000 1.154 341 Y CA 1.368 59.446 58.100 -0.036 0.000 1.149 341 Y CB -0.219 38.228 38.460 -0.022 0.000 0.976 341 Y HN 0.134 nan 8.280 nan 0.000 0.505 345 N N 0.315 119.098 118.700 0.138 0.000 2.463 345 N HA 0.533 5.273 4.740 0.000 0.000 0.270 345 N C -0.176 175.364 175.510 0.049 0.000 1.205 345 N CA -0.626 52.535 53.050 0.185 0.000 0.974 345 N CB 0.101 38.647 38.487 0.098 0.000 1.197 345 N HN 0.654 nan 8.380 nan 0.000 0.504 346 L N 0.835 122.041 121.223 -0.029 0.000 2.482 346 L HA 0.124 4.465 4.340 0.000 0.000 0.273 346 L C 0.659 177.420 176.870 -0.181 0.000 1.228 346 L CA -0.091 54.610 54.840 -0.232 0.000 0.827 346 L CB 0.358 42.210 42.059 -0.345 0.000 1.099 346 L HN 0.311 nan 8.230 nan 0.000 0.494 347 I N 1.820 122.280 120.570 -0.183 0.000 2.371 347 I HA 0.132 4.302 4.170 0.000 0.000 0.290 347 I C 0.759 176.817 176.117 -0.097 0.000 1.028 347 I CA 0.155 61.347 61.300 -0.179 0.000 1.345 347 I CB 1.193 39.121 38.000 -0.120 0.000 1.407 347 I HN 0.774 nan 8.210 nan 0.000 0.501 348 E N 0.000 120.151 120.200 -0.082 0.000 2.725 348 E HA 0.000 4.350 4.350 0.000 0.000 0.291 348 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 348 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440