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 3dwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRYDSLLQA LGNTPLVGLQ RLSPRWDDGR DGPHVRLWAK LEDRNPTGSI DATA SEQUENCE KDRPAVRMIE QAEADGLLRP GATILEPTSG NTGISLAMAA RLKGYRLICV DATA SEQUENCE MPENTSVERR QLLELYGAQI IFSAXXGGSN TAVATAKELA ATNPSWVMLY DATA SEQUENCE QYGNPANTDS HYCGTGPELL ADLPEITHFV AGLGTTGTLM GTGRFLREHV DATA SEQUENCE ANVAIVAAEP RXXXXXXXXX XXXXXXVPEL YDPEILTARY SVGAVDAVRR DATA SEQUENCE TRELVHTEGI FAGISTGAVL HAALGVGAGA LAAGERADIA LVVADAGWKY DATA SEQUENCE LSTGAYAGSL DDAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 T N -0.490 113.929 114.554 -0.226 0.000 3.316 2 T HA 0.594 4.944 4.350 0.000 0.000 0.253 2 T C -0.198 174.175 174.700 -0.546 0.000 0.995 2 T CA -0.069 61.819 62.100 -0.353 0.000 1.031 2 T CB -0.387 68.433 68.868 -0.080 0.000 1.125 2 T HN 0.823 nan 8.240 nan 0.000 0.539 3 R N 1.304 121.437 120.500 -0.611 0.000 2.310 3 R HA 0.502 4.842 4.340 0.000 0.000 0.324 3 R C -1.628 174.335 176.300 -0.561 0.000 0.955 3 R CA -0.638 55.189 56.100 -0.456 0.000 0.830 3 R CB 0.833 31.005 30.300 -0.214 0.000 1.154 3 R HN 0.410 nan 8.270 nan 0.000 0.458 4 Y N 2.124 122.421 120.300 -0.006 0.000 2.429 4 Y HA 0.240 4.790 4.550 -0.000 0.000 0.342 4 Y C 0.684 176.580 175.900 -0.007 0.000 1.004 4 Y CA -0.895 57.202 58.100 -0.006 0.000 1.075 4 Y CB 1.934 40.391 38.460 -0.005 0.000 1.214 4 Y HN 0.560 nan 8.280 nan 0.000 0.455 5 D N 0.099 120.584 120.400 0.142 0.000 2.213 5 D HA -0.026 4.614 4.640 0.000 0.000 0.205 5 D C 0.286 176.629 176.300 0.072 0.000 0.961 5 D CA 0.982 55.028 54.000 0.075 0.000 0.853 5 D CB 0.422 41.249 40.800 0.046 0.000 0.967 5 D HN 0.303 nan 8.370 nan 0.000 0.496 6 S N -0.439 115.313 115.700 0.087 0.000 2.536 6 S HA 0.311 4.781 4.470 0.000 0.000 0.298 6 S C 0.934 175.552 174.600 0.030 0.000 1.083 6 S CA -0.748 57.479 58.200 0.045 0.000 0.995 6 S CB 1.177 64.390 63.200 0.022 0.000 1.058 6 S HN 0.011 nan 8.310 nan 0.000 0.488 7 L N 3.823 125.047 121.223 0.002 0.000 2.089 7 L HA -0.166 4.174 4.340 0.000 0.000 0.213 7 L C 1.882 178.691 176.870 -0.102 0.000 1.079 7 L CA 1.533 56.345 54.840 -0.047 0.000 0.758 7 L CB -0.372 41.676 42.059 -0.018 0.000 0.891 7 L HN 0.772 nan 8.230 nan 0.000 0.433 8 L N -0.915 120.272 121.223 -0.060 0.000 2.129 8 L HA -0.304 4.036 4.340 0.000 0.000 0.212 8 L C 2.504 179.305 176.870 -0.115 0.000 1.087 8 L CA 1.398 56.196 54.840 -0.069 0.000 0.757 8 L CB -0.489 41.554 42.059 -0.028 0.000 0.896 8 L HN 0.417 nan 8.230 nan 0.000 0.434 9 Q N -0.323 119.404 119.800 -0.123 0.000 2.291 9 Q HA -0.056 4.284 4.340 0.000 0.000 0.205 9 Q C 1.786 177.474 176.000 -0.519 0.000 0.970 9 Q CA 1.026 56.740 55.803 -0.148 0.000 0.876 9 Q CB -0.108 28.698 28.738 0.114 0.000 0.935 9 Q HN 0.508 nan 8.270 nan 0.000 0.455 10 A N 0.651 123.016 122.820 -0.758 0.000 2.346 10 A HA 0.152 4.472 4.320 0.000 0.000 0.242 10 A C 0.066 177.425 177.584 -0.374 0.000 1.323 10 A CA -0.110 51.392 52.037 -0.891 0.000 0.940 10 A CB -0.354 18.229 19.000 -0.694 0.000 0.943 10 A HN 0.231 nan 8.150 nan 0.000 0.501 11 L N -0.376 120.688 121.223 -0.264 0.000 2.309 11 L HA 0.708 5.048 4.340 0.000 0.000 0.282 11 L C 0.764 177.566 176.870 -0.113 0.000 1.036 11 L CA 1.183 55.935 54.840 -0.148 0.000 0.806 11 L CB 0.819 42.808 42.059 -0.117 0.000 1.220 11 L HN 0.805 nan 8.230 nan 0.000 0.429 12 G N 3.814 112.567 108.800 -0.079 0.000 2.601 12 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 12 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 12 G C 0.152 175.026 174.900 -0.044 0.000 1.289 12 G CA -0.061 45.004 45.100 -0.058 0.000 0.920 12 G HN 1.296 nan 8.290 nan 0.000 0.571 13 N N -0.223 118.456 118.700 -0.036 0.000 2.716 13 N HA -0.194 4.546 4.740 0.000 0.000 0.250 13 N C 0.780 176.293 175.510 0.006 0.000 1.033 13 N CA 2.132 55.173 53.050 -0.014 0.000 0.727 13 N CB -1.953 36.536 38.487 0.003 0.000 0.950 13 N HN 1.739 nan 8.380 nan 0.000 0.541 14 T N -1.636 112.923 114.554 0.009 0.000 2.913 14 T HA 0.454 4.804 4.350 0.000 0.000 0.297 14 T C -2.086 172.641 174.700 0.046 0.000 1.029 14 T CA -1.381 60.737 62.100 0.030 0.000 1.104 14 T CB 1.928 70.820 68.868 0.040 0.000 0.964 14 T HN -0.024 nan 8.240 nan 0.000 0.532 15 P HA 0.286 nan 4.420 nan 0.000 0.271 15 P C -0.927 176.434 177.300 0.102 0.000 1.218 15 P CA -0.717 62.428 63.100 0.076 0.000 0.780 15 P CB 0.553 32.301 31.700 0.080 0.000 0.901 16 L N 4.389 125.686 121.223 0.123 0.000 2.294 16 L HA 0.417 4.757 4.340 0.000 0.000 0.283 16 L C -0.587 176.462 176.870 0.298 0.000 1.015 16 L CA -0.771 54.182 54.840 0.189 0.000 0.831 16 L CB 1.079 43.212 42.059 0.124 0.000 1.217 16 L HN 0.221 nan 8.230 nan 0.000 0.420 17 V N 2.866 122.958 119.914 0.296 0.000 2.513 17 V HA 0.926 5.046 4.120 0.000 0.000 0.299 17 V C 0.462 176.683 176.094 0.213 0.000 1.035 17 V CA -0.071 62.383 62.300 0.257 0.000 0.889 17 V CB 1.254 33.142 31.823 0.109 0.000 0.988 17 V HN 0.842 nan 8.190 nan 0.000 0.440 18 G N 4.547 113.356 108.800 0.016 0.000 2.442 18 G HA2 0.487 4.447 3.960 0.000 0.000 0.249 18 G HA3 0.487 4.447 3.960 0.000 0.000 0.249 18 G C -0.259 174.321 174.900 -0.532 0.000 1.263 18 G CA -0.761 44.007 45.100 -0.554 0.000 0.846 18 G HN 0.977 nan 8.290 nan 0.000 0.555 19 L N 2.889 123.861 121.223 -0.418 0.000 2.475 19 L HA 0.181 4.521 4.340 0.000 0.000 0.253 19 L C 1.583 178.210 176.870 -0.406 0.000 1.137 19 L CA -0.298 54.358 54.840 -0.307 0.000 1.058 19 L CB 0.585 42.571 42.059 -0.122 0.000 1.382 19 L HN 0.698 nan 8.230 nan 0.000 0.416 20 Q N 0.654 119.997 119.800 -0.762 0.000 2.135 20 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 20 Q C 1.789 177.623 176.000 -0.277 0.000 0.981 20 Q CA 1.644 56.951 55.803 -0.827 0.000 0.856 20 Q CB 0.068 28.156 28.738 -1.083 0.000 0.902 20 Q HN 0.588 nan 8.270 nan 0.000 0.425 21 R N -0.424 119.945 120.500 -0.217 0.000 2.127 21 R HA -0.021 4.319 4.340 0.000 0.000 0.217 21 R C 1.846 178.116 176.300 -0.050 0.000 1.074 21 R CA 0.456 56.493 56.100 -0.106 0.000 0.991 21 R CB -0.010 30.231 30.300 -0.097 0.000 0.895 21 R HN 0.097 nan 8.270 nan 0.000 0.450 22 L N 0.657 121.846 121.223 -0.056 0.000 2.270 22 L HA 0.128 4.468 4.340 0.000 0.000 0.210 22 L C 0.281 177.150 176.870 -0.002 0.000 1.104 22 L CA 1.111 55.938 54.840 -0.023 0.000 0.804 22 L CB -0.060 41.982 42.059 -0.028 0.000 0.937 22 L HN -0.095 nan 8.230 nan 0.000 0.450 23 S N 1.074 116.790 115.700 0.026 0.000 2.525 23 S HA 0.047 4.517 4.470 0.000 0.000 0.285 23 S C -1.290 173.343 174.600 0.056 0.000 1.283 23 S CA -0.844 57.397 58.200 0.067 0.000 1.072 23 S CB 0.728 64.053 63.200 0.209 0.000 0.867 23 S HN 0.114 nan 8.310 nan 0.000 0.492 24 P HA -0.197 nan 4.420 nan 0.000 0.222 24 P C 0.334 177.658 177.300 0.041 0.000 1.159 24 P CA 1.456 64.567 63.100 0.019 0.000 0.920 24 P CB 0.213 31.913 31.700 -0.000 0.000 0.793 25 R N -2.360 118.173 120.500 0.056 0.000 2.695 25 R HA 0.052 4.392 4.340 0.000 0.000 0.288 25 R C 0.505 176.850 176.300 0.075 0.000 1.344 25 R CA -0.504 55.639 56.100 0.073 0.000 1.005 25 R CB -0.149 30.181 30.300 0.050 0.000 1.233 25 R HN 0.070 nan 8.270 nan 0.000 0.442 26 W N 4.232 125.506 121.300 -0.043 0.000 2.358 26 W HA -0.034 4.626 4.660 -0.000 0.000 0.303 26 W C -0.677 175.826 176.519 -0.025 0.000 1.208 26 W CA 1.449 58.739 57.345 -0.091 0.000 1.274 26 W CB 0.459 29.842 29.460 -0.129 0.000 1.138 26 W HN 0.458 nan 8.180 nan 0.000 0.515 27 D N 1.470 121.902 120.400 0.053 0.000 2.192 27 D HA 0.073 4.713 4.640 0.000 0.000 0.246 27 D C -0.519 175.809 176.300 0.047 0.000 1.042 27 D CA -0.263 53.755 54.000 0.031 0.000 0.847 27 D CB 1.249 42.127 40.800 0.130 0.000 1.186 27 D HN -0.033 nan 8.370 nan 0.000 0.461 28 D N 1.099 121.533 120.400 0.058 0.000 2.455 28 D HA 0.309 4.949 4.640 0.000 0.000 0.241 28 D C 0.537 176.849 176.300 0.021 0.000 1.138 28 D CA 0.381 54.392 54.000 0.019 0.000 0.877 28 D CB 1.448 42.234 40.800 -0.023 0.000 1.187 28 D HN 0.394 nan 8.370 nan 0.000 0.451 29 G N -0.338 108.468 108.800 0.011 0.000 2.949 29 G HA2 0.436 4.396 3.960 0.000 0.000 0.285 29 G HA3 0.436 4.396 3.960 0.000 0.000 0.285 29 G C 0.853 175.757 174.900 0.006 0.000 1.395 29 G CA -0.229 44.880 45.100 0.015 0.000 0.901 29 G HN 0.423 nan 8.290 nan 0.000 0.519 30 R N -1.638 118.867 120.500 0.009 0.000 2.120 30 R HA 0.085 4.425 4.340 0.000 0.000 0.234 30 R C 1.977 178.279 176.300 0.004 0.000 1.123 30 R CA 2.543 58.647 56.100 0.006 0.000 0.975 30 R CB -1.796 28.509 30.300 0.008 0.000 0.866 30 R HN 0.975 nan 8.270 nan 0.000 0.446 31 D N -0.756 119.648 120.400 0.007 0.000 2.336 31 D HA 0.426 5.066 4.640 0.000 0.000 0.229 31 D C 1.042 177.344 176.300 0.002 0.000 1.061 31 D CA 1.043 55.047 54.000 0.006 0.000 0.875 31 D CB -0.466 40.341 40.800 0.011 0.000 0.904 31 D HN 1.288 nan 8.370 nan 0.000 0.525 32 G N -0.447 108.351 108.800 -0.003 0.000 2.371 32 G HA2 0.243 4.203 3.960 0.000 0.000 0.663 32 G HA3 0.243 4.203 3.960 0.000 0.000 0.663 32 G C -3.189 171.694 174.900 -0.027 0.000 1.311 32 G CA -0.334 44.758 45.100 -0.014 0.000 0.985 32 G HN 0.237 nan 8.290 nan 0.000 0.566 33 P HA 0.282 nan 4.420 nan 0.000 0.279 33 P C 0.196 177.446 177.300 -0.083 0.000 1.252 33 P CA -0.389 62.644 63.100 -0.111 0.000 0.811 33 P CB 0.321 31.926 31.700 -0.157 0.000 1.035 34 H N -0.322 118.707 119.070 -0.070 0.000 2.972 34 H HA 0.178 4.734 4.556 0.000 0.000 0.343 34 H C -1.020 174.252 175.328 -0.094 0.000 1.054 34 H CA -0.576 55.402 56.048 -0.118 0.000 1.412 34 H CB 0.003 29.624 29.762 -0.235 0.000 1.385 34 H HN 0.062 nan 8.280 nan 0.000 0.600 35 V N 5.912 125.905 119.914 0.132 0.000 2.325 35 V HA 0.282 4.402 4.120 0.000 0.000 0.280 35 V C 0.055 176.143 176.094 -0.010 0.000 1.016 35 V CA -0.610 61.741 62.300 0.084 0.000 0.818 35 V CB 0.770 32.611 31.823 0.030 0.000 1.019 35 V HN 0.783 nan 8.190 nan 0.000 0.434 36 R N 4.769 125.229 120.500 -0.068 0.000 2.387 36 R HA 0.674 5.014 4.340 0.000 0.000 0.314 36 R C -1.048 175.212 176.300 -0.068 0.000 0.958 36 R CA -0.696 55.257 56.100 -0.245 0.000 0.846 36 R CB 2.091 31.945 30.300 -0.743 0.000 1.147 36 R HN 0.551 nan 8.270 nan 0.000 0.447 37 L N 2.989 124.179 121.223 -0.054 0.000 2.292 37 L HA 0.403 4.743 4.340 0.000 0.000 0.284 37 L C -0.779 176.051 176.870 -0.067 0.000 1.065 37 L CA -0.406 54.443 54.840 0.014 0.000 0.806 37 L CB 0.610 42.674 42.059 0.010 0.000 1.175 37 L HN 0.461 nan 8.230 nan 0.000 0.431 38 W N 2.192 123.576 121.300 0.140 0.000 2.538 38 W HA 0.624 5.284 4.660 0.000 0.000 0.322 38 W C -0.211 176.370 176.519 0.104 0.000 1.028 38 W CA -0.482 56.951 57.345 0.146 0.000 1.228 38 W CB 1.847 31.392 29.460 0.142 0.000 1.356 38 W HN 0.455 nan 8.180 nan 0.000 0.452 39 A N 3.409 126.400 122.820 0.284 0.000 2.276 39 A HA 0.523 4.843 4.320 0.000 0.000 0.300 39 A C -0.326 177.377 177.584 0.198 0.000 1.235 39 A CA -0.763 51.388 52.037 0.188 0.000 0.867 39 A CB 0.540 19.608 19.000 0.113 0.000 1.137 39 A HN 0.447 nan 8.150 nan 0.000 0.527 40 K N 3.485 123.994 120.400 0.182 0.000 2.250 40 K HA 0.328 4.648 4.320 0.000 0.000 0.285 40 K C -0.654 176.020 176.600 0.123 0.000 1.097 40 K CA 0.034 56.417 56.287 0.160 0.000 0.913 40 K CB -0.374 32.238 32.500 0.186 0.000 1.179 40 K HN 0.622 nan 8.250 nan 0.000 0.462 41 L N 5.263 126.551 121.223 0.108 0.000 2.400 41 L HA 0.065 4.405 4.340 0.000 0.000 0.262 41 L C 0.846 177.764 176.870 0.079 0.000 1.309 41 L CA -0.132 54.762 54.840 0.090 0.000 1.186 41 L CB 0.050 42.162 42.059 0.088 0.000 1.375 41 L HN 0.631 nan 8.230 nan 0.000 0.433 42 E N 1.119 121.368 120.200 0.080 0.000 2.478 42 E HA -0.153 4.197 4.350 0.000 0.000 0.198 42 E C 1.407 178.044 176.600 0.062 0.000 1.046 42 E CA 0.547 56.990 56.400 0.072 0.000 0.870 42 E CB 0.131 29.884 29.700 0.088 0.000 0.818 42 E HN 0.707 nan 8.360 nan 0.000 0.527 43 D N 0.277 120.718 120.400 0.069 0.000 2.264 43 D HA -0.159 4.481 4.640 0.000 0.000 0.208 43 D C 1.206 177.546 176.300 0.067 0.000 0.966 43 D CA 0.310 54.355 54.000 0.075 0.000 0.864 43 D CB -0.185 40.672 40.800 0.096 0.000 0.933 43 D HN -0.065 nan 8.370 nan 0.000 0.499 44 R N 0.788 121.324 120.500 0.060 0.000 2.366 44 R HA 0.125 4.465 4.340 0.000 0.000 0.201 44 R C 0.195 176.507 176.300 0.019 0.000 1.057 44 R CA -0.098 56.029 56.100 0.045 0.000 1.086 44 R CB -1.070 29.258 30.300 0.047 0.000 0.914 44 R HN 0.308 nan 8.270 nan 0.000 0.476 45 N N 0.429 119.139 118.700 0.016 0.000 2.493 45 N HA 0.112 4.852 4.740 0.000 0.000 0.275 45 N C -1.711 173.794 175.510 -0.008 0.000 1.186 45 N CA -1.778 51.266 53.050 -0.010 0.000 0.978 45 N CB 1.028 39.511 38.487 -0.008 0.000 1.184 45 N HN -0.217 nan 8.380 nan 0.000 0.487 46 P HA -0.243 nan 4.420 nan 0.000 0.214 46 P C 1.146 178.467 177.300 0.035 0.000 1.099 46 P CA 2.756 65.851 63.100 -0.009 0.000 0.976 46 P CB -0.226 31.461 31.700 -0.023 0.000 0.774 47 T N -5.279 109.290 114.554 0.024 0.000 3.160 47 T HA 0.258 4.608 4.350 0.000 0.000 0.257 47 T C 1.256 175.972 174.700 0.027 0.000 1.147 47 T CA 0.564 62.683 62.100 0.033 0.000 1.064 47 T CB -0.977 67.819 68.868 -0.120 0.000 0.949 47 T HN 0.419 nan 8.240 nan 0.000 0.526 48 G N 0.676 109.493 108.800 0.027 0.000 2.142 48 G HA2 -0.094 3.866 3.960 0.000 0.000 0.225 48 G HA3 -0.094 3.866 3.960 0.000 0.000 0.225 48 G C 0.027 174.954 174.900 0.045 0.000 1.015 48 G CA 0.223 45.352 45.100 0.047 0.000 0.716 48 G HN 1.546 nan 8.290 nan 0.000 0.508 49 S N -1.607 114.107 115.700 0.023 0.000 2.550 49 S HA 0.614 5.084 4.470 0.000 0.000 0.270 49 S C 0.927 175.544 174.600 0.029 0.000 1.145 49 S CA 0.124 58.343 58.200 0.031 0.000 0.852 49 S CB 1.410 64.622 63.200 0.019 0.000 1.119 49 S HN 1.223 nan 8.310 nan 0.000 0.465 50 I N 2.282 122.884 120.570 0.055 0.000 2.367 50 I HA -0.167 4.003 4.170 0.000 0.000 0.256 50 I C 1.976 178.131 176.117 0.063 0.000 1.132 50 I CA 1.773 63.125 61.300 0.087 0.000 1.397 50 I CB -0.174 37.903 38.000 0.127 0.000 1.074 50 I HN 0.714 nan 8.210 nan 0.000 0.435 51 K N 0.117 120.531 120.400 0.023 0.000 2.439 51 K HA -0.085 4.235 4.320 0.000 0.000 0.197 51 K C 1.394 177.966 176.600 -0.046 0.000 1.041 51 K CA 0.825 57.107 56.287 -0.009 0.000 0.970 51 K CB -0.353 32.124 32.500 -0.038 0.000 0.773 51 K HN 0.419 nan 8.250 nan 0.000 0.479 52 D N 1.522 121.894 120.400 -0.045 0.000 2.149 52 D HA -0.135 4.505 4.640 0.000 0.000 0.198 52 D C 1.957 178.211 176.300 -0.077 0.000 0.990 52 D CA 1.003 54.967 54.000 -0.059 0.000 0.839 52 D CB -0.049 40.721 40.800 -0.051 0.000 0.948 52 D HN 0.228 nan 8.370 nan 0.000 0.460 53 R N 0.409 120.853 120.500 -0.093 0.000 2.103 53 R HA -0.135 4.205 4.340 0.000 0.000 0.234 53 R C -0.372 175.818 176.300 -0.183 0.000 1.132 53 R CA 1.487 57.489 56.100 -0.164 0.000 0.925 53 R CB -1.592 28.555 30.300 -0.256 0.000 0.842 53 R HN 0.253 nan 8.270 nan 0.000 0.430 54 P HA -0.139 nan 4.420 nan 0.000 0.215 54 P C 1.006 178.248 177.300 -0.096 0.000 1.153 54 P CA 1.852 64.871 63.100 -0.135 0.000 0.853 54 P CB -0.061 31.592 31.700 -0.078 0.000 0.788 55 A N -0.574 122.195 122.820 -0.084 0.000 1.865 55 A HA -0.186 4.134 4.320 0.000 0.000 0.217 55 A C 2.349 179.901 177.584 -0.053 0.000 1.191 55 A CA 2.119 54.115 52.037 -0.069 0.000 0.623 55 A CB -1.756 17.204 19.000 -0.067 0.000 0.826 55 A HN 0.020 nan 8.150 nan 0.000 0.444 56 V N -0.139 119.743 119.914 -0.053 0.000 2.295 56 V HA -0.256 3.864 4.120 0.000 0.000 0.246 56 V C 2.677 178.750 176.094 -0.036 0.000 1.049 56 V CA 2.448 64.727 62.300 -0.034 0.000 1.024 56 V CB -0.843 30.956 31.823 -0.040 0.000 0.648 56 V HN 0.613 nan 8.190 nan 0.000 0.447 57 R N -0.221 120.243 120.500 -0.059 0.000 2.091 57 R HA -0.127 4.213 4.340 0.000 0.000 0.238 57 R C 2.264 178.540 176.300 -0.041 0.000 1.136 57 R CA 1.933 58.001 56.100 -0.053 0.000 0.959 57 R CB -0.501 29.753 30.300 -0.076 0.000 0.856 57 R HN 0.449 nan 8.270 nan 0.000 0.437 58 M N -0.554 119.017 119.600 -0.048 0.000 2.065 58 M HA -0.213 4.267 4.480 0.000 0.000 0.259 58 M C 2.134 178.406 176.300 -0.047 0.000 1.069 58 M CA 1.875 57.149 55.300 -0.044 0.000 1.110 58 M CB -0.381 32.188 32.600 -0.051 0.000 1.328 58 M HN 0.167 nan 8.290 nan 0.000 0.405 59 I N 0.002 120.542 120.570 -0.049 0.000 2.076 59 I HA -0.314 3.856 4.170 0.000 0.000 0.237 59 I C 2.262 178.359 176.117 -0.032 0.000 1.059 59 I CA 1.642 62.904 61.300 -0.063 0.000 1.317 59 I CB -0.488 37.505 38.000 -0.011 0.000 1.037 59 I HN 0.312 nan 8.210 nan 0.000 0.398 60 E N 0.058 120.260 120.200 0.002 0.000 2.114 60 E HA -0.346 4.004 4.350 0.000 0.000 0.199 60 E C 2.129 178.730 176.600 0.002 0.000 1.008 60 E CA 1.558 57.967 56.400 0.016 0.000 0.810 60 E CB -0.169 29.538 29.700 0.011 0.000 0.739 60 E HN 0.344 nan 8.360 nan 0.000 0.456 61 Q N 0.422 120.216 119.800 -0.010 0.000 2.124 61 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 61 Q C 1.902 177.894 176.000 -0.014 0.000 0.977 61 Q CA 1.713 57.511 55.803 -0.008 0.000 0.850 61 Q CB -0.312 28.421 28.738 -0.009 0.000 0.901 61 Q HN 0.287 nan 8.270 nan 0.000 0.429 62 A N 0.135 122.935 122.820 -0.033 0.000 1.930 62 A HA -0.194 4.126 4.320 0.000 0.000 0.217 62 A C 1.914 179.473 177.584 -0.041 0.000 1.175 62 A CA 1.536 53.544 52.037 -0.048 0.000 0.627 62 A CB -0.495 18.449 19.000 -0.094 0.000 0.815 62 A HN 0.513 nan 8.150 nan 0.000 0.443 63 E N -0.150 120.032 120.200 -0.030 0.000 2.038 63 E HA -0.150 4.200 4.350 0.000 0.000 0.195 63 E C 2.364 178.976 176.600 0.020 0.000 1.000 63 E CA 1.079 57.488 56.400 0.015 0.000 0.803 63 E CB -0.318 29.422 29.700 0.067 0.000 0.750 63 E HN 0.611 nan 8.360 nan 0.000 0.448 64 A N 1.809 124.638 122.820 0.015 0.000 1.902 64 A HA -0.201 4.119 4.320 0.000 0.000 0.217 64 A C 1.520 179.111 177.584 0.011 0.000 1.181 64 A CA 1.795 53.841 52.037 0.015 0.000 0.623 64 A CB -0.398 18.609 19.000 0.013 0.000 0.818 64 A HN 0.100 nan 8.150 nan 0.000 0.443 65 D N -0.860 119.543 120.400 0.005 0.000 2.378 65 D HA 0.231 4.871 4.640 0.000 0.000 0.227 65 D C 1.412 177.716 176.300 0.007 0.000 1.012 65 D CA 1.065 55.068 54.000 0.006 0.000 0.905 65 D CB -0.428 40.375 40.800 0.004 0.000 0.895 65 D HN 0.641 nan 8.370 nan 0.000 0.532 66 G N -0.069 108.736 108.800 0.009 0.000 2.175 66 G HA2 -0.403 3.557 3.960 0.000 0.000 0.265 66 G HA3 -0.403 3.557 3.960 0.000 0.000 0.265 66 G C 1.433 176.337 174.900 0.008 0.000 0.979 66 G CA 0.779 45.886 45.100 0.013 0.000 0.663 66 G HN 0.579 nan 8.290 nan 0.000 0.533 67 L N -1.629 119.592 121.223 -0.003 0.000 2.450 67 L HA 0.707 5.047 4.340 0.000 0.000 0.224 67 L C 1.402 178.257 176.870 -0.025 0.000 1.149 67 L CA 2.204 57.038 54.840 -0.010 0.000 0.816 67 L CB -0.285 41.765 42.059 -0.014 0.000 0.932 67 L HN 0.704 nan 8.230 nan 0.000 0.449 68 L N 0.382 121.585 121.223 -0.032 0.000 2.492 68 L HA 0.501 4.841 4.340 0.000 0.000 0.258 68 L C 0.112 177.007 176.870 0.041 0.000 1.028 68 L CA -0.379 54.415 54.840 -0.078 0.000 0.900 68 L CB 1.204 43.119 42.059 -0.240 0.000 1.191 68 L HN 0.358 nan 8.230 nan 0.000 0.459 69 R N 3.931 124.484 120.500 0.089 0.000 2.410 69 R HA 0.490 4.830 4.340 0.000 0.000 0.288 69 R C -2.195 174.252 176.300 0.245 0.000 1.051 69 R CA -1.800 54.384 56.100 0.140 0.000 1.021 69 R CB 0.355 30.706 30.300 0.084 0.000 1.032 69 R HN 0.308 nan 8.270 nan 0.000 0.481 70 P HA -0.167 nan 4.420 nan 0.000 0.260 70 P C 0.618 177.993 177.300 0.125 0.000 1.147 70 P CA 1.325 64.502 63.100 0.130 0.000 0.758 70 P CB 0.200 31.923 31.700 0.039 0.000 0.744 71 G N 1.655 110.513 108.800 0.097 0.000 2.168 71 G HA2 -0.201 3.759 3.960 0.000 0.000 0.263 71 G HA3 -0.201 3.759 3.960 0.000 0.000 0.263 71 G C 0.530 175.553 174.900 0.205 0.000 0.977 71 G CA 0.169 45.341 45.100 0.120 0.000 0.659 71 G HN 0.887 nan 8.290 nan 0.000 0.533 72 A N -0.574 122.427 122.820 0.302 0.000 2.386 72 A HA 0.656 4.976 4.320 0.000 0.000 0.246 72 A C 0.741 178.457 177.584 0.220 0.000 1.089 72 A CA 1.253 53.419 52.037 0.214 0.000 0.790 72 A CB 0.384 19.466 19.000 0.137 0.000 1.042 72 A HN 0.761 nan 8.150 nan 0.000 0.497 73 T N 1.132 115.808 114.554 0.203 0.000 2.794 73 T HA 0.505 4.855 4.350 0.000 0.000 0.280 73 T C -0.136 174.616 174.700 0.086 0.000 0.987 73 T CA 0.100 62.309 62.100 0.182 0.000 0.993 73 T CB 0.481 69.521 68.868 0.288 0.000 0.939 73 T HN 0.398 nan 8.240 nan 0.000 0.449 74 I N 3.388 123.955 120.570 -0.006 0.000 2.365 74 I HA 0.385 4.555 4.170 0.000 0.000 0.291 74 I C -0.462 175.564 176.117 -0.153 0.000 1.004 74 I CA -0.609 60.646 61.300 -0.074 0.000 1.311 74 I CB 1.163 39.115 38.000 -0.081 0.000 1.401 74 I HN 0.341 nan 8.210 nan 0.000 0.491 75 L N 7.010 128.119 121.223 -0.190 0.000 2.313 75 L HA 0.568 4.908 4.340 0.000 0.000 0.283 75 L C -0.806 175.966 176.870 -0.164 0.000 1.013 75 L CA -0.055 54.595 54.840 -0.318 0.000 0.816 75 L CB 1.311 43.082 42.059 -0.481 0.000 1.236 75 L HN 0.503 nan 8.230 nan 0.000 0.419 76 E N 6.348 126.458 120.200 -0.149 0.000 2.274 76 E HA 0.490 4.840 4.350 0.000 0.000 0.269 76 E C -2.753 173.822 176.600 -0.042 0.000 0.891 76 E CA -2.164 54.201 56.400 -0.058 0.000 0.784 76 E CB 2.287 31.951 29.700 -0.060 0.000 1.225 76 E HN 0.245 nan 8.360 nan 0.000 0.412 77 P HA 0.184 nan 4.420 nan 0.000 0.268 77 P C -0.844 176.513 177.300 0.094 0.000 1.541 77 P CA -0.130 63.010 63.100 0.065 0.000 1.093 77 P CB 0.605 32.390 31.700 0.143 0.000 1.551 78 T N 0.683 115.245 114.554 0.014 0.000 2.885 78 T HA 0.420 4.770 4.350 0.000 0.000 0.322 78 T C 0.352 175.032 174.700 -0.032 0.000 1.387 78 T CA -0.273 61.830 62.100 0.006 0.000 1.041 78 T CB 0.843 69.688 68.868 -0.039 0.000 1.287 78 T HN 0.108 nan 8.240 nan 0.000 0.491 79 S N 0.746 116.434 115.700 -0.020 0.000 2.787 79 S HA 0.483 4.953 4.470 0.000 0.000 0.255 79 S C 0.897 175.478 174.600 -0.033 0.000 1.051 79 S CA 0.225 58.405 58.200 -0.033 0.000 1.124 79 S CB 0.732 63.925 63.200 -0.011 0.000 1.104 79 S HN 0.980 nan 8.310 nan 0.000 0.623 80 G N 2.087 110.867 108.800 -0.033 0.000 3.286 80 G HA2 0.360 4.320 3.960 0.000 0.000 0.166 80 G HA3 0.360 4.320 3.960 0.000 0.000 0.166 80 G C 0.262 175.120 174.900 -0.070 0.000 1.155 80 G CA -0.343 44.735 45.100 -0.036 0.000 0.871 80 G HN 0.159 nan 8.290 nan 0.000 0.637 81 N N 0.207 118.875 118.700 -0.054 0.000 2.244 81 N HA -0.068 4.672 4.740 0.000 0.000 0.183 81 N C 2.205 177.651 175.510 -0.106 0.000 1.016 81 N CA 1.498 54.500 53.050 -0.079 0.000 0.866 81 N CB -0.413 38.056 38.487 -0.029 0.000 0.980 81 N HN 0.342 nan 8.380 nan 0.000 0.430 82 T N 0.026 114.522 114.554 -0.095 0.000 2.777 82 T HA -0.059 4.291 4.350 0.000 0.000 0.266 82 T C 1.922 176.550 174.700 -0.120 0.000 1.040 82 T CA 1.397 63.429 62.100 -0.112 0.000 1.141 82 T CB -0.602 68.184 68.868 -0.137 0.000 0.868 82 T HN 0.381 nan 8.240 nan 0.000 0.444 83 G N 2.022 110.752 108.800 -0.116 0.000 2.421 83 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 83 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 83 G C 1.463 176.261 174.900 -0.170 0.000 1.171 83 G CA 0.517 45.545 45.100 -0.121 0.000 0.775 83 G HN 0.367 nan 8.290 nan 0.000 0.543 84 I N 1.488 121.912 120.570 -0.243 0.000 2.127 84 I HA -0.148 4.022 4.170 0.000 0.000 0.241 84 I C 2.975 178.849 176.117 -0.404 0.000 1.075 84 I CA 1.387 62.399 61.300 -0.479 0.000 1.334 84 I CB -1.349 36.313 38.000 -0.565 0.000 1.040 84 I HN 0.115 nan 8.210 nan 0.000 0.405 85 S N 1.071 116.624 115.700 -0.246 0.000 2.351 85 S HA -0.149 4.321 4.470 0.000 0.000 0.220 85 S C 2.151 176.684 174.600 -0.111 0.000 1.035 85 S CA 1.281 59.386 58.200 -0.160 0.000 1.031 85 S CB -0.532 62.601 63.200 -0.111 0.000 0.928 85 S HN 0.347 nan 8.310 nan 0.000 0.433 86 L N 1.113 122.278 121.223 -0.098 0.000 2.042 86 L HA -0.207 4.133 4.340 0.000 0.000 0.210 86 L C 2.763 179.616 176.870 -0.029 0.000 1.076 86 L CA 1.198 56.003 54.840 -0.057 0.000 0.749 86 L CB -0.751 41.270 42.059 -0.064 0.000 0.893 86 L HN 0.338 nan 8.230 nan 0.000 0.432 87 A N 0.768 123.554 122.820 -0.057 0.000 1.851 87 A HA -0.312 4.008 4.320 0.000 0.000 0.216 87 A C 2.271 179.901 177.584 0.077 0.000 1.195 87 A CA 2.489 54.533 52.037 0.012 0.000 0.622 87 A CB -0.615 18.394 19.000 0.015 0.000 0.831 87 A HN 0.527 nan 8.150 nan 0.000 0.444 88 M N -0.075 119.573 119.600 0.080 0.000 2.159 88 M HA 0.124 4.604 4.480 0.000 0.000 0.263 88 M C 1.999 178.343 176.300 0.073 0.000 1.063 88 M CA 2.164 57.551 55.300 0.145 0.000 1.110 88 M CB -0.921 31.813 32.600 0.223 0.000 1.374 88 M HN 0.242 nan 8.290 nan 0.000 0.411 89 A N 0.630 123.473 122.820 0.038 0.000 1.877 89 A HA 0.164 4.484 4.320 0.000 0.000 0.216 89 A C 2.531 180.172 177.584 0.093 0.000 1.186 89 A CA 2.387 54.450 52.037 0.044 0.000 0.620 89 A CB -1.486 17.525 19.000 0.019 0.000 0.822 89 A HN 0.737 nan 8.150 nan 0.000 0.443 90 A N -0.064 122.823 122.820 0.112 0.000 1.841 90 A HA -0.188 4.132 4.320 0.000 0.000 0.216 90 A C 2.246 179.916 177.584 0.143 0.000 1.199 90 A CA 1.642 53.804 52.037 0.209 0.000 0.621 90 A CB -0.653 18.442 19.000 0.158 0.000 0.835 90 A HN 0.528 nan 8.150 nan 0.000 0.445 91 R N -0.517 120.035 120.500 0.086 0.000 2.112 91 R HA -0.159 4.181 4.340 0.000 0.000 0.242 91 R C 2.134 178.434 176.300 -0.001 0.000 1.137 91 R CA 1.702 57.825 56.100 0.040 0.000 0.944 91 R CB -0.848 29.483 30.300 0.052 0.000 0.857 91 R HN 0.536 nan 8.270 nan 0.000 0.435 92 L N 0.805 122.038 121.223 0.016 0.000 2.127 92 L HA -0.173 4.167 4.340 0.000 0.000 0.211 92 L C 1.972 178.813 176.870 -0.048 0.000 1.089 92 L CA 1.371 56.207 54.840 -0.007 0.000 0.757 92 L CB -0.279 41.786 42.059 0.011 0.000 0.899 92 L HN 0.175 nan 8.230 nan 0.000 0.434 93 K N -0.134 120.233 120.400 -0.056 0.000 2.476 93 K HA 0.111 4.431 4.320 0.000 0.000 0.196 93 K C 1.106 177.380 176.600 -0.542 0.000 1.025 93 K CA 0.538 56.727 56.287 -0.164 0.000 1.138 93 K CB 0.294 32.832 32.500 0.064 0.000 0.860 93 K HN 0.400 nan 8.250 nan 0.000 0.515 94 G N 0.927 109.497 108.800 -0.384 0.000 2.143 94 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 94 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 94 G C -0.285 174.339 174.900 -0.461 0.000 0.981 94 G CA 0.148 44.998 45.100 -0.417 0.000 0.665 94 G HN 0.220 nan 8.290 nan 0.000 0.528 95 Y N 0.333 120.644 120.300 0.019 0.000 2.432 95 Y HA 0.797 5.347 4.550 -0.000 0.000 0.322 95 Y C 1.068 176.982 175.900 0.024 0.000 1.246 95 Y CA -1.267 56.847 58.100 0.023 0.000 1.268 95 Y CB 0.711 39.183 38.460 0.019 0.000 1.276 95 Y HN 0.077 nan 8.280 nan 0.000 0.499 96 R N 1.477 122.104 120.500 0.212 0.000 2.598 96 R HA 0.642 4.982 4.340 0.000 0.000 0.279 96 R C -1.503 174.853 176.300 0.092 0.000 0.984 96 R CA -1.107 55.067 56.100 0.123 0.000 0.999 96 R CB 1.596 31.962 30.300 0.108 0.000 1.114 96 R HN 0.644 nan 8.270 nan 0.000 0.493 97 L N 1.713 122.960 121.223 0.040 0.000 2.385 97 L HA 0.570 4.910 4.340 0.000 0.000 0.273 97 L C -1.137 175.695 176.870 -0.063 0.000 0.990 97 L CA -0.459 54.371 54.840 -0.016 0.000 0.821 97 L CB 1.606 43.659 42.059 -0.010 0.000 1.279 97 L HN 0.578 nan 8.230 nan 0.000 0.412 98 I N 4.115 124.596 120.570 -0.149 0.000 2.404 98 I HA 0.395 4.565 4.170 0.000 0.000 0.293 98 I C -0.767 175.219 176.117 -0.219 0.000 0.992 98 I CA -0.543 60.636 61.300 -0.202 0.000 1.149 98 I CB 1.688 39.488 38.000 -0.333 0.000 1.315 98 I HN 0.547 nan 8.210 nan 0.000 0.446 99 C N 6.015 125.201 119.300 -0.190 0.000 2.295 99 C HA 0.478 4.938 4.460 0.000 0.000 0.331 99 C C 0.438 175.293 174.990 -0.224 0.000 1.280 99 C CA -0.676 58.233 59.018 -0.182 0.000 1.746 99 C CB 0.769 28.420 27.740 -0.148 0.000 2.328 99 C HN 0.425 nan 8.230 nan 0.000 0.521 100 V N 6.444 126.245 119.914 -0.189 0.000 2.407 100 V HA 0.613 4.733 4.120 0.000 0.000 0.278 100 V C 0.151 176.167 176.094 -0.130 0.000 1.037 100 V CA 0.113 62.309 62.300 -0.174 0.000 0.900 100 V CB 0.886 32.628 31.823 -0.134 0.000 0.983 100 V HN 0.972 nan 8.190 nan 0.000 0.459 101 M N 5.156 124.659 119.600 -0.163 0.000 2.520 101 M HA 0.642 5.122 4.480 0.000 0.000 0.280 101 M C -3.183 173.108 176.300 -0.014 0.000 1.232 101 M CA -1.973 53.271 55.300 -0.095 0.000 0.892 101 M CB 2.558 35.076 32.600 -0.137 0.000 1.728 101 M HN 0.216 nan 8.290 nan 0.000 0.475 102 P HA 0.157 nan 4.420 nan 0.000 0.269 102 P C 0.677 178.152 177.300 0.292 0.000 1.209 102 P CA 0.606 63.789 63.100 0.138 0.000 0.776 102 P CB 0.307 32.061 31.700 0.090 0.000 0.876 103 E N 2.358 122.745 120.200 0.311 0.000 2.114 103 E HA -0.331 4.019 4.350 0.000 0.000 0.199 103 E C 2.070 178.765 176.600 0.159 0.000 1.008 103 E CA 2.491 59.033 56.400 0.236 0.000 0.810 103 E CB -2.165 27.538 29.700 0.004 0.000 0.739 103 E HN 0.670 nan 8.360 nan 0.000 0.456 104 N N 0.835 119.605 118.700 0.115 0.000 2.258 104 N HA -0.100 4.640 4.740 0.000 0.000 0.187 104 N C 1.709 177.279 175.510 0.101 0.000 1.012 104 N CA 1.414 54.512 53.050 0.080 0.000 0.870 104 N CB -1.099 37.424 38.487 0.060 0.000 0.977 104 N HN 0.495 nan 8.380 nan 0.000 0.434 105 T N 1.385 116.029 114.554 0.149 0.000 2.866 105 T HA 0.193 4.543 4.350 0.000 0.000 0.293 105 T C 0.639 175.407 174.700 0.114 0.000 1.005 105 T CA 0.235 62.409 62.100 0.123 0.000 1.162 105 T CB 0.176 69.117 68.868 0.121 0.000 0.968 105 T HN 0.602 nan 8.240 nan 0.000 0.530 106 S N 2.365 118.111 115.700 0.077 0.000 2.642 106 S HA 0.009 4.479 4.470 0.000 0.000 0.308 106 S C 1.819 176.463 174.600 0.072 0.000 1.255 106 S CA 0.061 58.299 58.200 0.064 0.000 1.057 106 S CB -0.349 62.881 63.200 0.050 0.000 0.785 106 S HN 0.689 nan 8.310 nan 0.000 0.500 107 V N 4.673 124.628 119.914 0.068 0.000 2.278 107 V HA -0.212 3.908 4.120 0.000 0.000 0.251 107 V C 2.640 178.768 176.094 0.057 0.000 1.062 107 V CA 3.317 65.658 62.300 0.069 0.000 1.038 107 V CB -2.328 29.527 31.823 0.053 0.000 0.646 107 V HN 1.122 nan 8.190 nan 0.000 0.447 108 E N 0.130 120.357 120.200 0.045 0.000 2.035 108 E HA -0.367 3.983 4.350 0.000 0.000 0.204 108 E C 2.312 178.930 176.600 0.030 0.000 1.025 108 E CA 2.038 58.459 56.400 0.035 0.000 0.835 108 E CB -0.730 28.986 29.700 0.027 0.000 0.764 108 E HN 0.798 nan 8.360 nan 0.000 0.457 109 R N -0.005 120.508 120.500 0.022 0.000 2.136 109 R HA -0.251 4.089 4.340 0.000 0.000 0.242 109 R C 2.880 179.190 176.300 0.016 0.000 1.131 109 R CA 2.553 58.659 56.100 0.010 0.000 0.937 109 R CB -0.436 29.871 30.300 0.012 0.000 0.863 109 R HN 0.655 nan 8.270 nan 0.000 0.435 110 R N -0.564 119.956 120.500 0.033 0.000 2.119 110 R HA -0.021 4.319 4.340 0.000 0.000 0.222 110 R C 2.517 178.844 176.300 0.046 0.000 1.088 110 R CA 1.259 57.376 56.100 0.029 0.000 0.984 110 R CB -0.838 29.496 30.300 0.058 0.000 0.884 110 R HN 0.243 nan 8.270 nan 0.000 0.447 111 Q N 1.958 121.792 119.800 0.056 0.000 2.124 111 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 111 Q C 2.167 178.201 176.000 0.058 0.000 0.977 111 Q CA 1.631 57.467 55.803 0.055 0.000 0.850 111 Q CB -0.829 27.938 28.738 0.049 0.000 0.901 111 Q HN 0.516 nan 8.270 nan 0.000 0.429 112 L N -0.452 120.807 121.223 0.061 0.000 1.971 112 L HA -0.213 4.127 4.340 0.000 0.000 0.215 112 L C 2.754 179.713 176.870 0.148 0.000 1.072 112 L CA 1.726 56.626 54.840 0.100 0.000 0.758 112 L CB -0.291 41.811 42.059 0.072 0.000 0.889 112 L HN 0.473 nan 8.230 nan 0.000 0.433 113 L N -0.759 120.510 121.223 0.076 0.000 2.046 113 L HA -0.259 4.081 4.340 0.000 0.000 0.208 113 L C 2.462 179.385 176.870 0.088 0.000 1.077 113 L CA 1.363 56.239 54.840 0.060 0.000 0.747 113 L CB -0.461 41.589 42.059 -0.015 0.000 0.896 113 L HN 0.284 nan 8.230 nan 0.000 0.432 114 E N -0.005 120.231 120.200 0.060 0.000 2.085 114 E HA -0.253 4.097 4.350 0.000 0.000 0.194 114 E C 2.351 178.987 176.600 0.060 0.000 0.994 114 E CA 1.074 57.505 56.400 0.052 0.000 0.801 114 E CB -0.136 29.592 29.700 0.047 0.000 0.743 114 E HN 0.405 nan 8.360 nan 0.000 0.453 115 L N -0.301 120.962 121.223 0.067 0.000 2.042 115 L HA -0.230 4.110 4.340 0.000 0.000 0.210 115 L C 1.850 178.714 176.870 -0.010 0.000 1.076 115 L CA 1.289 56.139 54.840 0.018 0.000 0.749 115 L CB -0.171 41.891 42.059 0.005 0.000 0.893 115 L HN 0.261 nan 8.230 nan 0.000 0.432 116 Y N -0.531 119.761 120.300 -0.013 0.000 2.529 116 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 116 Y C 1.656 177.549 175.900 -0.011 0.000 1.177 116 Y CA 0.744 58.835 58.100 -0.015 0.000 1.305 116 Y CB 0.254 38.703 38.460 -0.019 0.000 1.047 116 Y HN 0.338 nan 8.280 nan 0.000 0.522 117 G N -0.585 108.282 108.800 0.113 0.000 2.176 117 G HA2 -0.219 3.741 3.960 0.000 0.000 0.232 117 G HA3 -0.219 3.741 3.960 0.000 0.000 0.232 117 G C 0.349 175.282 174.900 0.055 0.000 0.986 117 G CA -0.152 44.987 45.100 0.067 0.000 0.643 117 G HN 0.581 nan 8.290 nan 0.000 0.522 118 A N -0.043 122.810 122.820 0.054 0.000 2.407 118 A HA 0.667 4.987 4.320 0.000 0.000 0.248 118 A C 0.551 178.132 177.584 -0.005 0.000 1.082 118 A CA 0.371 52.414 52.037 0.010 0.000 0.785 118 A CB 0.317 19.306 19.000 -0.018 0.000 1.020 118 A HN 0.567 nan 8.150 nan 0.000 0.489 119 Q N -0.017 119.769 119.800 -0.023 0.000 2.260 119 Q HA 0.612 4.952 4.340 0.000 0.000 0.238 119 Q C -1.159 174.787 176.000 -0.090 0.000 0.948 119 Q CA -0.042 55.744 55.803 -0.028 0.000 0.895 119 Q CB 1.552 30.286 28.738 -0.007 0.000 1.218 119 Q HN 0.659 nan 8.270 nan 0.000 0.470 120 I N 1.570 122.078 120.570 -0.103 0.000 2.509 120 I HA 0.410 4.580 4.170 0.000 0.000 0.293 120 I C -0.812 175.160 176.117 -0.241 0.000 1.020 120 I CA -0.331 60.819 61.300 -0.250 0.000 1.088 120 I CB 1.633 39.412 38.000 -0.368 0.000 1.267 120 I HN 0.415 nan 8.210 nan 0.000 0.430 121 I N 5.406 125.789 120.570 -0.311 0.000 2.465 121 I HA 0.405 4.575 4.170 0.000 0.000 0.291 121 I C -0.941 175.012 176.117 -0.273 0.000 1.014 121 I CA -0.561 60.638 61.300 -0.168 0.000 1.093 121 I CB 1.593 39.528 38.000 -0.107 0.000 1.267 121 I HN 0.318 nan 8.210 nan 0.000 0.431 122 F N 3.750 123.703 119.950 0.005 0.000 2.385 122 F HA 0.510 5.037 4.527 -0.000 0.000 0.336 122 F C 1.193 176.999 175.800 0.010 0.000 1.100 122 F CA -0.057 57.947 58.000 0.007 0.000 1.116 122 F CB 1.156 40.163 39.000 0.012 0.000 1.166 122 F HN 0.625 nan 8.300 nan 0.000 0.511 123 S N 1.690 117.482 115.700 0.154 0.000 2.298 123 S HA 0.843 5.313 4.470 0.000 0.000 0.245 123 S C 0.102 174.775 174.600 0.121 0.000 1.230 123 S CA 0.039 58.300 58.200 0.101 0.000 1.009 123 S CB 0.040 63.276 63.200 0.060 0.000 1.019 123 S HN 0.839 nan 8.310 nan 0.000 0.459 128 G N -0.871 107.937 108.800 0.015 0.000 3.271 128 G HA2 0.438 4.398 3.960 0.000 0.000 0.174 128 G HA3 0.438 4.398 3.960 0.000 0.000 0.174 128 G C 1.358 176.270 174.900 0.020 0.000 1.385 128 G CA 1.276 46.387 45.100 0.018 0.000 0.979 128 G HN 0.882 nan 8.290 nan 0.000 0.610 129 S N 0.445 116.153 115.700 0.014 0.000 2.371 129 S HA -0.108 4.362 4.470 0.000 0.000 0.224 129 S C 2.339 176.935 174.600 -0.006 0.000 1.029 129 S CA 1.431 59.640 58.200 0.014 0.000 0.978 129 S CB -0.423 62.784 63.200 0.012 0.000 0.833 129 S HN 0.499 nan 8.310 nan 0.000 0.466 130 N N 1.068 119.753 118.700 -0.026 0.000 2.060 130 N HA -0.151 4.589 4.740 0.000 0.000 0.195 130 N C 1.991 177.492 175.510 -0.015 0.000 1.028 130 N CA 2.003 55.030 53.050 -0.039 0.000 0.861 130 N CB -0.791 37.673 38.487 -0.039 0.000 1.029 130 N HN 0.585 nan 8.380 nan 0.000 0.428 131 T N -1.386 113.167 114.554 -0.001 0.000 2.788 131 T HA -0.035 4.315 4.350 0.000 0.000 0.268 131 T C 1.870 176.579 174.700 0.015 0.000 1.044 131 T CA 1.338 63.443 62.100 0.009 0.000 1.139 131 T CB -0.426 68.452 68.868 0.016 0.000 0.867 131 T HN 0.215 nan 8.240 nan 0.000 0.454 132 A N 1.870 124.701 122.820 0.018 0.000 1.845 132 A HA 0.275 4.595 4.320 0.000 0.000 0.215 132 A C 2.990 180.589 177.584 0.025 0.000 1.195 132 A CA 2.276 54.325 52.037 0.020 0.000 0.616 132 A CB -1.517 17.497 19.000 0.024 0.000 0.832 132 A HN 0.978 nan 8.150 nan 0.000 0.443 133 V N -0.702 119.234 119.914 0.037 0.000 2.324 133 V HA -0.065 4.055 4.120 0.000 0.000 0.250 133 V C 2.792 178.896 176.094 0.016 0.000 1.060 133 V CA 3.400 65.741 62.300 0.068 0.000 1.042 133 V CB -1.350 30.489 31.823 0.026 0.000 0.650 133 V HN 0.641 nan 8.190 nan 0.000 0.450 134 A N -0.547 122.271 122.820 -0.003 0.000 1.872 134 A HA 0.066 4.386 4.320 0.000 0.000 0.214 134 A C 2.534 180.115 177.584 -0.005 0.000 1.187 134 A CA 2.930 54.959 52.037 -0.014 0.000 0.614 134 A CB -1.297 17.698 19.000 -0.010 0.000 0.826 134 A HN 0.884 nan 8.150 nan 0.000 0.442 135 T N -0.189 114.370 114.554 0.008 0.000 2.652 135 T HA 0.025 4.375 4.350 0.000 0.000 0.267 135 T C 2.177 176.884 174.700 0.012 0.000 1.039 135 T CA 3.166 65.278 62.100 0.019 0.000 1.153 135 T CB -0.749 68.135 68.868 0.026 0.000 0.863 135 T HN 0.776 nan 8.240 nan 0.000 0.428 136 A N 1.392 124.208 122.820 -0.007 0.000 1.978 136 A HA 0.160 4.480 4.320 0.000 0.000 0.220 136 A C 2.728 180.297 177.584 -0.026 0.000 1.170 136 A CA 2.941 54.960 52.037 -0.029 0.000 0.636 136 A CB -1.129 17.858 19.000 -0.021 0.000 0.810 136 A HN 0.790 nan 8.150 nan 0.000 0.448 137 K N -1.230 119.142 120.400 -0.047 0.000 2.209 137 K HA 0.016 4.336 4.320 0.000 0.000 0.204 137 K C 1.915 178.504 176.600 -0.020 0.000 1.048 137 K CA 2.214 58.452 56.287 -0.082 0.000 0.940 137 K CB -1.304 31.118 32.500 -0.129 0.000 0.729 137 K HN 0.853 nan 8.250 nan 0.000 0.451 138 E N 0.100 120.312 120.200 0.019 0.000 2.201 138 E HA 0.262 4.612 4.350 0.000 0.000 0.193 138 E C 2.064 178.727 176.600 0.104 0.000 0.957 138 E CA 0.673 57.100 56.400 0.045 0.000 0.858 138 E CB -0.287 29.437 29.700 0.040 0.000 0.816 138 E HN 0.267 nan 8.360 nan 0.000 0.475 139 L N 1.032 122.350 121.223 0.158 0.000 2.012 139 L HA -0.012 4.328 4.340 0.000 0.000 0.210 139 L C 2.957 180.117 176.870 0.483 0.000 1.073 139 L CA 2.132 57.193 54.840 0.369 0.000 0.748 139 L CB -1.072 41.142 42.059 0.258 0.000 0.891 139 L HN 0.420 nan 8.230 nan 0.000 0.431 140 A N -0.925 122.069 122.820 0.290 0.000 1.933 140 A HA -0.130 4.190 4.320 0.000 0.000 0.218 140 A C 2.445 180.134 177.584 0.174 0.000 1.175 140 A CA 1.970 54.163 52.037 0.259 0.000 0.628 140 A CB -0.792 18.262 19.000 0.091 0.000 0.814 140 A HN 0.406 nan 8.150 nan 0.000 0.444 141 A N -1.418 121.466 122.820 0.107 0.000 1.935 141 A HA 0.247 4.567 4.320 0.000 0.000 0.214 141 A C 2.410 180.014 177.584 0.033 0.000 1.178 141 A CA 2.133 54.199 52.037 0.049 0.000 0.640 141 A CB -1.398 17.617 19.000 0.026 0.000 0.825 141 A HN 0.622 nan 8.150 nan 0.000 0.447 142 T N -1.043 113.540 114.554 0.048 0.000 2.867 142 T HA -0.055 4.295 4.350 0.000 0.000 0.268 142 T C 0.986 175.640 174.700 -0.077 0.000 1.057 142 T CA 1.474 63.574 62.100 -0.001 0.000 1.136 142 T CB -0.234 68.647 68.868 0.022 0.000 0.874 142 T HN 0.310 nan 8.240 nan 0.000 0.466 143 N N 0.739 119.386 118.700 -0.088 0.000 2.626 143 N HA 0.325 5.065 4.740 0.000 0.000 0.249 143 N C -2.141 173.303 175.510 -0.110 0.000 1.021 143 N CA -2.586 50.305 53.050 -0.264 0.000 0.886 143 N CB 2.012 39.977 38.487 -0.870 0.000 1.149 143 N HN -0.155 nan 8.380 nan 0.000 0.517 144 P HA -0.218 nan 4.420 nan 0.000 0.218 144 P C 1.272 178.568 177.300 -0.007 0.000 1.154 144 P CA 1.773 64.858 63.100 -0.025 0.000 0.872 144 P CB 0.084 31.760 31.700 -0.039 0.000 0.790 145 S N -1.964 113.690 115.700 -0.077 0.000 2.400 145 S HA -0.165 4.305 4.470 0.000 0.000 0.232 145 S C 0.793 175.469 174.600 0.127 0.000 1.025 145 S CA 0.915 59.096 58.200 -0.032 0.000 0.993 145 S CB -0.922 62.197 63.200 -0.136 0.000 0.808 145 S HN 0.060 nan 8.310 nan 0.000 0.478 146 W N 1.720 123.017 121.300 -0.004 0.000 2.332 146 W HA 0.514 5.174 4.660 0.000 0.000 0.306 146 W C -0.810 175.697 176.519 -0.019 0.000 1.149 146 W CA -1.541 55.799 57.345 -0.009 0.000 1.271 146 W CB 0.475 29.932 29.460 -0.006 0.000 1.243 146 W HN -0.129 nan 8.180 nan 0.000 0.459 147 V N 6.384 126.404 119.914 0.177 0.000 2.334 147 V HA 0.155 4.275 4.120 0.000 0.000 0.267 147 V C 0.398 176.507 176.094 0.024 0.000 1.040 147 V CA -0.734 61.605 62.300 0.064 0.000 0.866 147 V CB 0.576 32.394 31.823 -0.007 0.000 1.019 147 V HN 0.492 nan 8.190 nan 0.000 0.468 148 M N 4.949 124.571 119.600 0.036 0.000 2.162 148 M HA 0.356 4.836 4.480 0.000 0.000 0.356 148 M C 0.358 176.685 176.300 0.045 0.000 1.303 148 M CA -0.039 55.272 55.300 0.019 0.000 1.116 148 M CB 0.817 33.425 32.600 0.012 0.000 1.632 148 M HN 0.575 nan 8.290 nan 0.000 0.469 149 L N 4.789 126.039 121.223 0.045 0.000 2.202 149 L HA 0.041 4.381 4.340 0.000 0.000 0.205 149 L C -0.098 176.866 176.870 0.156 0.000 1.083 149 L CA 0.104 54.975 54.840 0.052 0.000 0.790 149 L CB -0.096 41.956 42.059 -0.010 0.000 0.942 149 L HN 0.854 nan 8.230 nan 0.000 0.452 150 Y N 1.975 122.271 120.300 -0.008 0.000 2.916 150 Y HA -0.299 4.251 4.550 0.000 0.000 0.095 150 Y C 1.313 177.218 175.900 0.007 0.000 2.013 150 Y CA 0.096 58.222 58.100 0.043 0.000 1.039 150 Y CB -1.179 37.323 38.460 0.070 0.000 1.689 150 Y HN 0.477 nan 8.280 nan 0.000 0.322 151 Q N 1.339 120.981 119.800 -0.264 0.000 2.234 151 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 151 Q C 1.094 176.781 176.000 -0.521 0.000 0.980 151 Q CA 2.161 57.714 55.803 -0.417 0.000 0.869 151 Q CB -0.401 28.017 28.738 -0.534 0.000 0.912 151 Q HN 0.786 nan 8.270 nan 0.000 0.436 152 Y N 0.241 120.192 120.300 -0.582 0.000 2.583 152 Y HA 0.211 4.761 4.550 -0.000 0.000 0.293 152 Y C 1.991 177.628 175.900 -0.437 0.000 1.157 152 Y CA 0.562 58.359 58.100 -0.505 0.000 1.315 152 Y CB 0.363 38.489 38.460 -0.556 0.000 1.021 152 Y HN 0.318 nan 8.280 nan 0.000 0.536 153 G N -1.422 107.168 108.800 -0.349 0.000 3.040 153 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 153 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 153 G C -0.178 174.748 174.900 0.043 0.000 1.093 153 G CA -0.363 44.718 45.100 -0.032 0.000 0.931 153 G HN 0.049 nan 8.290 nan 0.000 0.632 154 N N 1.796 120.495 118.700 -0.002 0.000 2.405 154 N HA 0.209 4.949 4.740 0.000 0.000 0.260 154 N C -1.514 174.002 175.510 0.011 0.000 1.152 154 N CA -1.842 51.227 53.050 0.032 0.000 0.948 154 N CB 1.993 40.494 38.487 0.024 0.000 1.111 154 N HN -0.131 nan 8.380 nan 0.000 0.485 155 P HA -0.130 nan 4.420 nan 0.000 0.220 155 P C 0.642 177.945 177.300 0.005 0.000 1.144 155 P CA 1.088 64.195 63.100 0.012 0.000 0.800 155 P CB 0.182 31.885 31.700 0.005 0.000 0.772 156 A N -0.666 122.154 122.820 -0.001 0.000 2.067 156 A HA -0.200 4.120 4.320 0.000 0.000 0.219 156 A C 2.286 179.857 177.584 -0.022 0.000 1.158 156 A CA 1.391 53.421 52.037 -0.011 0.000 0.661 156 A CB -1.253 17.737 19.000 -0.017 0.000 0.801 156 A HN 0.168 nan 8.150 nan 0.000 0.452 157 N N 0.199 118.890 118.700 -0.016 0.000 2.051 157 N HA -0.131 4.609 4.740 0.000 0.000 0.192 157 N C 1.707 177.253 175.510 0.060 0.000 1.049 157 N CA 2.299 55.343 53.050 -0.010 0.000 0.845 157 N CB -0.736 37.744 38.487 -0.011 0.000 1.031 157 N HN 0.325 nan 8.380 nan 0.000 0.425 158 T N 1.027 115.636 114.554 0.092 0.000 2.665 158 T HA -0.156 4.194 4.350 0.000 0.000 0.268 158 T C 1.193 175.977 174.700 0.140 0.000 1.035 158 T CA 1.786 63.976 62.100 0.149 0.000 1.151 158 T CB -0.610 68.307 68.868 0.082 0.000 0.862 158 T HN 0.298 nan 8.240 nan 0.000 0.438 159 D N 0.743 121.183 120.400 0.066 0.000 2.182 159 D HA -0.088 4.552 4.640 0.000 0.000 0.201 159 D C 2.361 178.691 176.300 0.051 0.000 0.986 159 D CA 1.320 55.368 54.000 0.080 0.000 0.847 159 D CB -0.201 40.619 40.800 0.034 0.000 0.942 159 D HN 0.504 nan 8.370 nan 0.000 0.467 160 S N -0.979 114.678 115.700 -0.071 0.000 2.423 160 S HA -0.168 4.302 4.470 0.000 0.000 0.231 160 S C 1.701 176.130 174.600 -0.286 0.000 1.014 160 S CA 0.797 58.870 58.200 -0.211 0.000 0.965 160 S CB -0.364 62.639 63.200 -0.329 0.000 0.785 160 S HN 0.403 nan 8.310 nan 0.000 0.495 161 H N -0.831 118.243 119.070 0.007 0.000 2.465 161 H HA 0.122 4.678 4.556 0.000 0.000 0.289 161 H C 1.791 177.079 175.328 -0.066 0.000 1.022 161 H CA 1.154 57.184 56.048 -0.030 0.000 1.340 161 H CB -0.545 29.228 29.762 0.018 0.000 1.437 161 H HN 0.597 nan 8.280 nan 0.000 0.539 162 Y N 0.823 121.137 120.300 0.023 0.000 2.333 162 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 162 Y C 1.788 177.581 175.900 -0.178 0.000 1.144 162 Y CA 1.181 59.278 58.100 -0.005 0.000 1.228 162 Y CB 0.039 38.538 38.460 0.066 0.000 0.985 162 Y HN 0.090 nan 8.280 nan 0.000 0.542 163 C N -0.837 118.374 119.300 -0.148 0.000 3.183 163 C HA 0.486 4.946 4.460 0.000 0.000 0.285 163 C C 2.013 176.828 174.990 -0.292 0.000 1.313 163 C CA 0.375 59.243 59.018 -0.249 0.000 1.711 163 C CB -0.169 27.532 27.740 -0.065 0.000 2.135 163 C HN 0.731 nan 8.230 nan 0.000 0.651 164 G N 0.756 109.391 108.800 -0.275 0.000 2.485 164 G HA2 0.105 4.065 3.960 0.000 0.000 0.192 164 G HA3 0.105 4.065 3.960 0.000 0.000 0.192 164 G C 1.372 176.127 174.900 -0.243 0.000 1.368 164 G CA 1.031 45.989 45.100 -0.236 0.000 0.685 164 G HN 0.242 nan 8.290 nan 0.000 0.608 165 T N 1.668 116.141 114.554 -0.135 0.000 2.607 165 T HA -0.102 4.248 4.350 0.000 0.000 0.267 165 T C 2.389 176.946 174.700 -0.239 0.000 1.049 165 T CA 1.993 64.047 62.100 -0.076 0.000 1.162 165 T CB -0.986 67.969 68.868 0.145 0.000 0.863 165 T HN 0.411 nan 8.240 nan 0.000 0.424 166 G N 2.814 111.400 108.800 -0.356 0.000 2.639 166 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 166 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 166 G C -0.637 173.856 174.900 -0.679 0.000 1.267 166 G CA 1.064 45.878 45.100 -0.477 0.000 0.801 166 G HN 0.393 nan 8.290 nan 0.000 0.592 167 P HA -0.096 nan 4.420 nan 0.000 0.216 167 P C 1.670 178.751 177.300 -0.366 0.000 1.157 167 P CA 1.700 64.256 63.100 -0.907 0.000 0.880 167 P CB -0.081 31.113 31.700 -0.843 0.000 0.791 168 E N -0.917 119.102 120.200 -0.303 0.000 2.118 168 E HA -0.163 4.187 4.350 0.000 0.000 0.195 168 E C 2.053 178.575 176.600 -0.130 0.000 0.992 168 E CA 0.821 57.120 56.400 -0.170 0.000 0.804 168 E CB -0.610 29.014 29.700 -0.126 0.000 0.741 168 E HN 0.215 nan 8.360 nan 0.000 0.458 169 L N 0.313 121.451 121.223 -0.140 0.000 1.994 169 L HA -0.205 4.135 4.340 0.000 0.000 0.208 169 L C 2.544 179.362 176.870 -0.087 0.000 1.071 169 L CA 0.733 55.513 54.840 -0.100 0.000 0.745 169 L CB -0.277 41.710 42.059 -0.120 0.000 0.892 169 L HN 0.225 nan 8.230 nan 0.000 0.431 170 L N -0.115 121.083 121.223 -0.043 0.000 2.079 170 L HA -0.181 4.159 4.340 0.000 0.000 0.210 170 L C 2.579 179.423 176.870 -0.042 0.000 1.081 170 L CA 1.942 56.784 54.840 0.004 0.000 0.752 170 L CB -0.548 41.606 42.059 0.157 0.000 0.896 170 L HN 0.180 nan 8.230 nan 0.000 0.433 171 A N -0.952 121.830 122.820 -0.062 0.000 1.902 171 A HA -0.197 4.123 4.320 0.000 0.000 0.217 171 A C 1.921 179.457 177.584 -0.080 0.000 1.181 171 A CA 1.935 53.933 52.037 -0.065 0.000 0.623 171 A CB -0.683 18.274 19.000 -0.072 0.000 0.818 171 A HN 0.512 nan 8.150 nan 0.000 0.443 172 D N -1.441 118.897 120.400 -0.103 0.000 2.323 172 D HA 0.119 4.759 4.640 0.000 0.000 0.209 172 D C 0.455 176.613 176.300 -0.236 0.000 0.973 172 D CA 0.576 54.494 54.000 -0.137 0.000 0.874 172 D CB 0.316 41.045 40.800 -0.118 0.000 0.930 172 D HN 0.311 nan 8.370 nan 0.000 0.521 173 L N 1.146 122.237 121.223 -0.220 0.000 2.574 173 L HA 0.178 4.518 4.340 0.000 0.000 0.258 173 L C -2.000 174.771 176.870 -0.166 0.000 1.520 173 L CA -1.152 53.506 54.840 -0.304 0.000 0.775 173 L CB 1.728 43.554 42.059 -0.387 0.000 1.028 173 L HN -0.217 nan 8.230 nan 0.000 0.516 174 P HA -0.189 nan 4.420 nan 0.000 0.221 174 P C 0.729 178.000 177.300 -0.048 0.000 1.145 174 P CA 1.101 64.164 63.100 -0.062 0.000 0.795 174 P CB 0.142 31.816 31.700 -0.044 0.000 0.775 175 E N 0.074 120.238 120.200 -0.060 0.000 2.368 175 E HA 0.038 4.388 4.350 0.000 0.000 0.188 175 E C 0.634 177.240 176.600 0.010 0.000 1.061 175 E CA -0.856 55.537 56.400 -0.012 0.000 0.933 175 E CB -0.957 28.753 29.700 0.017 0.000 1.091 175 E HN 0.296 nan 8.360 nan 0.000 0.458 176 I N 2.097 122.656 120.570 -0.017 0.000 2.815 176 I HA -0.120 4.050 4.170 0.000 0.000 0.291 176 I C 0.827 176.984 176.117 0.067 0.000 1.209 176 I CA 0.966 62.284 61.300 0.030 0.000 1.431 176 I CB 0.864 38.876 38.000 0.019 0.000 1.351 176 I HN 0.119 nan 8.210 nan 0.000 0.585 177 T N 1.652 116.290 114.554 0.139 0.000 2.958 177 T HA 0.301 4.651 4.350 0.000 0.000 0.256 177 T C -0.003 174.602 174.700 -0.159 0.000 0.983 177 T CA -0.131 62.005 62.100 0.060 0.000 0.924 177 T CB -0.103 68.904 68.868 0.232 0.000 1.136 177 T HN 0.708 nan 8.240 nan 0.000 0.506 178 H N -0.156 118.991 119.070 0.129 0.000 2.966 178 H HA 0.562 5.118 4.556 0.000 0.000 0.347 178 H C -2.047 173.415 175.328 0.223 0.000 1.048 178 H CA -0.937 55.197 56.048 0.143 0.000 1.295 178 H CB 1.590 31.410 29.762 0.096 0.000 1.744 178 H HN 0.280 nan 8.280 nan 0.000 0.513 179 F N 3.966 123.995 119.950 0.132 0.000 2.444 179 F HA 0.650 5.177 4.527 -0.000 0.000 0.342 179 F C -1.209 174.647 175.800 0.094 0.000 1.121 179 F CA -0.779 57.283 58.000 0.103 0.000 0.997 179 F CB 0.858 39.901 39.000 0.072 0.000 1.130 179 F HN 0.284 nan 8.300 nan 0.000 0.454 180 V N 5.635 125.181 119.914 -0.613 0.000 2.487 180 V HA 0.895 5.015 4.120 0.000 0.000 0.298 180 V C -0.548 175.081 176.094 -0.775 0.000 1.028 180 V CA -0.524 61.467 62.300 -0.516 0.000 0.860 180 V CB 1.081 32.751 31.823 -0.255 0.000 0.991 180 V HN 0.988 nan 8.190 nan 0.000 0.427 181 A N 3.172 125.633 122.820 -0.598 0.000 2.594 181 A HA 0.895 5.215 4.320 0.000 0.000 0.295 181 A C 0.060 177.529 177.584 -0.192 0.000 1.071 181 A CA -0.101 51.682 52.037 -0.422 0.000 0.685 181 A CB 1.533 20.253 19.000 -0.467 0.000 1.285 181 A HN 1.177 nan 8.150 nan 0.000 0.405 182 G N -0.775 107.957 108.800 -0.114 0.000 2.664 182 G HA2 0.502 4.462 3.960 0.000 0.000 0.242 182 G HA3 0.502 4.462 3.960 0.000 0.000 0.242 182 G C -0.635 174.247 174.900 -0.030 0.000 1.225 182 G CA -0.058 45.008 45.100 -0.058 0.000 0.849 182 G HN 1.323 nan 8.290 nan 0.000 0.581 183 L N 1.612 122.834 121.223 -0.002 0.000 2.388 183 L HA 0.647 4.987 4.340 0.000 0.000 0.267 183 L C 0.683 177.569 176.870 0.027 0.000 0.995 183 L CA 0.185 55.040 54.840 0.025 0.000 0.864 183 L CB 1.278 43.362 42.059 0.040 0.000 1.216 183 L HN 0.654 nan 8.230 nan 0.000 0.430 184 G N 1.035 109.854 108.800 0.033 0.000 2.478 184 G HA2 0.008 3.968 3.960 0.000 0.000 0.211 184 G HA3 0.008 3.968 3.960 0.000 0.000 0.211 184 G C 0.791 175.744 174.900 0.090 0.000 1.726 184 G CA 0.871 46.004 45.100 0.054 0.000 0.725 184 G HN 0.389 nan 8.290 nan 0.000 0.654 185 T N -0.162 114.423 114.554 0.051 0.000 2.788 185 T HA 0.048 4.398 4.350 0.000 0.000 0.268 185 T C 1.677 176.420 174.700 0.072 0.000 1.044 185 T CA 2.506 64.625 62.100 0.031 0.000 1.139 185 T CB -0.261 68.538 68.868 -0.115 0.000 0.867 185 T HN 0.490 nan 8.240 nan 0.000 0.454 186 T N -2.058 112.534 114.554 0.064 0.000 5.707 186 T HA -0.157 4.193 4.350 0.000 0.000 0.271 186 T C 1.300 176.048 174.700 0.080 0.000 2.204 186 T CA 1.358 63.517 62.100 0.099 0.000 3.764 186 T CB -1.829 67.138 68.868 0.165 0.000 0.583 186 T HN 0.504 nan 8.240 nan 0.000 0.832 187 G N 0.288 109.131 108.800 0.071 0.000 2.505 187 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 187 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 187 G C 1.435 176.364 174.900 0.048 0.000 1.145 187 G CA 2.141 47.320 45.100 0.131 0.000 0.761 187 G HN 0.638 nan 8.290 nan 0.000 0.571 188 T N 1.187 115.590 114.554 -0.252 0.000 2.708 188 T HA -0.026 4.324 4.350 0.000 0.000 0.266 188 T C 2.437 177.105 174.700 -0.053 0.000 1.037 188 T CA 1.093 62.813 62.100 -0.635 0.000 1.146 188 T CB -0.225 68.360 68.868 -0.472 0.000 0.865 188 T HN 0.166 nan 8.240 nan 0.000 0.435 189 L N 0.068 121.341 121.223 0.084 0.000 2.072 189 L HA -0.027 4.313 4.340 0.000 0.000 0.205 189 L C 2.751 179.722 176.870 0.168 0.000 1.079 189 L CA 0.749 55.720 54.840 0.219 0.000 0.752 189 L CB -0.472 41.680 42.059 0.155 0.000 0.906 189 L HN 0.218 nan 8.230 nan 0.000 0.436 190 M N -0.485 119.184 119.600 0.116 0.000 2.132 190 M HA -0.069 4.411 4.480 0.000 0.000 0.263 190 M C 2.298 178.678 176.300 0.133 0.000 1.065 190 M CA 1.857 57.214 55.300 0.095 0.000 1.122 190 M CB -1.743 30.897 32.600 0.068 0.000 1.365 190 M HN 0.275 nan 8.290 nan 0.000 0.411 191 G N -0.461 108.439 108.800 0.167 0.000 2.425 191 G HA2 -0.180 3.780 3.960 0.000 0.000 0.213 191 G HA3 -0.180 3.780 3.960 0.000 0.000 0.213 191 G C 1.579 176.634 174.900 0.258 0.000 1.201 191 G CA 1.475 46.732 45.100 0.263 0.000 0.799 191 G HN 0.476 nan 8.290 nan 0.000 0.534 192 T N 0.384 115.011 114.554 0.121 0.000 2.746 192 T HA 0.043 4.393 4.350 0.000 0.000 0.267 192 T C 2.437 177.110 174.700 -0.044 0.000 1.039 192 T CA 2.097 64.145 62.100 -0.087 0.000 1.142 192 T CB -0.825 67.769 68.868 -0.457 0.000 0.866 192 T HN 0.269 nan 8.240 nan 0.000 0.444 193 G N 1.285 110.127 108.800 0.069 0.000 2.586 193 G HA2 -0.329 3.631 3.960 0.000 0.000 0.218 193 G HA3 -0.329 3.631 3.960 0.000 0.000 0.218 193 G C 1.818 176.799 174.900 0.135 0.000 1.216 193 G CA 1.058 46.239 45.100 0.135 0.000 0.786 193 G HN 0.572 nan 8.290 nan 0.000 0.583 194 R N -0.724 119.888 120.500 0.187 0.000 2.105 194 R HA -0.073 4.267 4.340 0.000 0.000 0.239 194 R C 2.350 178.837 176.300 0.311 0.000 1.135 194 R CA 1.490 57.720 56.100 0.216 0.000 0.967 194 R CB -0.416 30.018 30.300 0.223 0.000 0.861 194 R HN 0.434 nan 8.270 nan 0.000 0.442 195 F N 0.984 121.072 119.950 0.231 0.000 2.075 195 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 195 F C 1.897 177.741 175.800 0.072 0.000 1.113 195 F CA 1.539 59.573 58.000 0.056 0.000 1.218 195 F CB -0.214 38.611 39.000 -0.292 0.000 0.984 195 F HN -0.040 nan 8.300 nan 0.000 0.472 196 L N -0.055 121.192 121.223 0.041 0.000 2.083 196 L HA -0.191 4.149 4.340 0.000 0.000 0.209 196 L C 2.568 179.396 176.870 -0.071 0.000 1.083 196 L CA 1.324 56.132 54.840 -0.054 0.000 0.752 196 L CB -0.596 41.456 42.059 -0.012 0.000 0.899 196 L HN 0.076 nan 8.230 nan 0.000 0.433 197 R N -0.087 120.400 120.500 -0.021 0.000 2.148 197 R HA -0.139 4.201 4.340 0.000 0.000 0.227 197 R C 2.024 178.276 176.300 -0.080 0.000 1.103 197 R CA 1.028 57.110 56.100 -0.031 0.000 0.983 197 R CB -0.092 30.207 30.300 -0.000 0.000 0.874 197 R HN 0.431 nan 8.270 nan 0.000 0.451 198 E N -1.253 118.885 120.200 -0.103 0.000 2.347 198 E HA -0.132 4.218 4.350 0.000 0.000 0.196 198 E C 0.847 177.176 176.600 -0.452 0.000 1.008 198 E CA 0.895 57.160 56.400 -0.225 0.000 0.852 198 E CB 0.201 29.794 29.700 -0.179 0.000 0.783 198 E HN 0.499 nan 8.360 nan 0.000 0.505 199 H N -1.728 117.140 119.070 -0.337 0.000 3.017 199 H HA 0.173 4.729 4.556 -0.000 0.000 0.255 199 H C -0.213 174.996 175.328 -0.198 0.000 0.990 199 H CA 0.006 55.859 56.048 -0.324 0.000 1.205 199 H CB 1.537 30.971 29.762 -0.547 0.000 1.460 199 H HN -0.052 nan 8.280 nan 0.000 0.478 200 V N 0.272 120.147 119.914 -0.065 0.000 2.577 200 V HA 0.838 4.958 4.120 0.000 0.000 0.303 200 V C -0.680 175.380 176.094 -0.056 0.000 1.042 200 V CA -0.923 61.347 62.300 -0.049 0.000 0.872 200 V CB 1.213 33.016 31.823 -0.033 0.000 0.998 200 V HN 0.247 nan 8.190 nan 0.000 0.423 201 A N 4.458 127.247 122.820 -0.052 0.000 2.340 201 A HA 0.650 4.970 4.320 0.000 0.000 0.268 201 A C 1.339 178.896 177.584 -0.045 0.000 1.100 201 A CA 0.508 52.514 52.037 -0.050 0.000 0.803 201 A CB -0.143 18.829 19.000 -0.046 0.000 1.043 201 A HN 2.707 nan 8.150 nan 0.000 0.488 202 N N -0.319 118.355 118.700 -0.044 0.000 2.778 202 N HA -0.144 4.596 4.740 0.000 0.000 0.249 202 N C 0.650 176.113 175.510 -0.079 0.000 1.069 202 N CA 1.146 54.167 53.050 -0.048 0.000 0.831 202 N CB -2.407 36.058 38.487 -0.037 0.000 1.142 202 N HN 2.007 nan 8.380 nan 0.000 0.573 203 V N -0.058 119.813 119.914 -0.073 0.000 2.788 203 V HA 0.522 4.642 4.120 0.000 0.000 0.307 203 V C 0.986 177.013 176.094 -0.112 0.000 1.069 203 V CA 0.296 62.539 62.300 -0.094 0.000 1.173 203 V CB 0.773 32.574 31.823 -0.037 0.000 0.925 203 V HN 1.601 nan 8.190 nan 0.000 0.492 204 A N 8.180 130.865 122.820 -0.224 0.000 2.290 204 A HA 0.693 5.013 4.320 0.000 0.000 0.310 204 A C -0.459 177.156 177.584 0.051 0.000 1.202 204 A CA -0.642 51.316 52.037 -0.131 0.000 0.837 204 A CB 0.410 19.229 19.000 -0.302 0.000 1.139 204 A HN 0.703 nan 8.150 nan 0.000 0.509 205 I N 4.069 124.705 120.570 0.110 0.000 2.359 205 I HA 0.269 4.439 4.170 0.000 0.000 0.284 205 I C -0.483 175.724 176.117 0.150 0.000 1.018 205 I CA -0.394 61.022 61.300 0.194 0.000 1.173 205 I CB 0.804 38.922 38.000 0.196 0.000 1.326 205 I HN 0.235 nan 8.210 nan 0.000 0.462 206 V N 5.599 125.581 119.914 0.113 0.000 2.370 206 V HA 0.588 4.708 4.120 0.000 0.000 0.283 206 V C 0.613 176.722 176.094 0.025 0.000 1.023 206 V CA -0.713 61.641 62.300 0.090 0.000 0.857 206 V CB 1.665 33.537 31.823 0.083 0.000 0.985 206 V HN 0.830 nan 8.190 nan 0.000 0.443 207 A N 4.220 127.090 122.820 0.083 0.000 2.276 207 A HA 0.770 5.090 4.320 0.000 0.000 0.300 207 A C 0.465 178.089 177.584 0.066 0.000 1.235 207 A CA -0.216 51.857 52.037 0.059 0.000 0.867 207 A CB 0.620 19.679 19.000 0.098 0.000 1.137 207 A HN 1.259 nan 8.150 nan 0.000 0.527 208 A N 2.895 125.720 122.820 0.008 0.000 2.391 208 A HA 0.596 4.916 4.320 0.000 0.000 0.316 208 A C 0.444 178.047 177.584 0.031 0.000 1.381 208 A CA 0.347 52.401 52.037 0.028 0.000 0.998 208 A CB -0.541 18.441 19.000 -0.031 0.000 1.147 208 A HN 1.248 nan 8.150 nan 0.000 0.545 209 E N 3.898 124.132 120.200 0.056 0.000 2.109 209 E HA 0.550 4.900 4.350 0.000 0.000 0.278 209 E C -3.030 173.582 176.600 0.020 0.000 0.954 209 E CA -2.221 54.197 56.400 0.029 0.000 0.779 209 E CB 0.500 30.213 29.700 0.022 0.000 1.093 209 E HN 0.479 nan 8.360 nan 0.000 0.401 210 P HA 0.126 nan 4.420 nan 0.000 0.237 210 P C 0.198 177.487 177.300 -0.018 0.000 1.788 210 P CA -0.351 62.738 63.100 -0.018 0.000 1.061 210 P CB -0.268 31.412 31.700 -0.034 0.000 1.967 228 P HA 0.233 nan 4.420 nan 0.000 0.267 228 P C 0.950 178.327 177.300 0.128 0.000 1.205 228 P CA 0.036 63.185 63.100 0.081 0.000 0.765 228 P CB 0.893 32.667 31.700 0.123 0.000 0.828 229 E N 1.111 121.377 120.200 0.109 0.000 2.209 229 E HA -0.154 4.196 4.350 0.000 0.000 0.196 229 E C 1.091 177.762 176.600 0.118 0.000 0.993 229 E CA 0.892 57.364 56.400 0.120 0.000 0.819 229 E CB -0.044 29.739 29.700 0.138 0.000 0.745 229 E HN 0.483 nan 8.360 nan 0.000 0.477 230 L N -0.029 121.263 121.223 0.116 0.000 2.591 230 L HA 0.036 4.376 4.340 0.000 0.000 0.228 230 L C 0.852 177.800 176.870 0.130 0.000 1.133 230 L CA -0.312 54.587 54.840 0.099 0.000 0.880 230 L CB -0.076 42.028 42.059 0.075 0.000 1.033 230 L HN 0.123 nan 8.230 nan 0.000 0.450 231 Y N 1.600 121.923 120.300 0.038 0.000 2.511 231 Y HA 0.084 4.634 4.550 -0.000 0.000 0.332 231 Y C -0.011 175.909 175.900 0.034 0.000 1.177 231 Y CA -0.131 57.992 58.100 0.038 0.000 1.422 231 Y CB 0.532 39.013 38.460 0.036 0.000 1.271 231 Y HN -0.055 nan 8.280 nan 0.000 0.550 232 D N 8.309 128.288 120.400 -0.703 0.000 2.492 232 D HA 0.243 4.883 4.640 0.000 0.000 0.248 232 D C -2.166 173.445 176.300 -1.148 0.000 1.101 232 D CA -2.433 51.155 54.000 -0.688 0.000 0.840 232 D CB 2.375 43.003 40.800 -0.286 0.000 1.209 232 D HN 0.337 nan 8.370 nan 0.000 0.524 233 P HA -0.039 nan 4.420 nan 0.000 0.220 233 P C 0.493 177.690 177.300 -0.171 0.000 1.152 233 P CA 0.723 63.585 63.100 -0.396 0.000 0.812 233 P CB 0.495 32.201 31.700 0.011 0.000 0.792 234 E N -0.879 119.228 120.200 -0.154 0.000 2.382 234 E HA 0.061 4.411 4.350 0.000 0.000 0.190 234 E C 1.165 177.728 176.600 -0.062 0.000 1.125 234 E CA -0.188 56.167 56.400 -0.075 0.000 0.929 234 E CB -0.158 29.508 29.700 -0.056 0.000 1.053 234 E HN 0.221 nan 8.360 nan 0.000 0.475 235 I N -0.285 120.238 120.570 -0.079 0.000 3.570 235 I HA 0.056 4.226 4.170 0.000 0.000 0.270 235 I C 0.826 176.957 176.117 0.024 0.000 1.162 235 I CA 0.309 61.593 61.300 -0.026 0.000 1.413 235 I CB -0.109 37.869 38.000 -0.037 0.000 1.437 235 I HN 0.059 nan 8.210 nan 0.000 0.457 236 L N 0.864 122.110 121.223 0.038 0.000 2.439 236 L HA 0.093 4.433 4.340 0.000 0.000 0.269 236 L C 1.394 178.314 176.870 0.082 0.000 1.179 236 L CA 0.252 55.148 54.840 0.094 0.000 0.828 236 L CB 0.539 42.684 42.059 0.144 0.000 1.106 236 L HN 0.028 nan 8.230 nan 0.000 0.467 237 T N 0.762 115.371 114.554 0.092 0.000 3.000 237 T HA 0.393 4.743 4.350 0.000 0.000 0.248 237 T C 0.145 174.901 174.700 0.094 0.000 1.034 237 T CA 0.515 62.662 62.100 0.078 0.000 1.060 237 T CB 0.482 69.393 68.868 0.072 0.000 0.983 237 T HN 0.725 nan 8.240 nan 0.000 0.482 238 A N 0.955 123.846 122.820 0.120 0.000 2.608 238 A HA 0.795 5.115 4.320 0.000 0.000 0.292 238 A C -1.348 176.329 177.584 0.154 0.000 1.066 238 A CA -0.860 51.259 52.037 0.137 0.000 0.676 238 A CB 1.333 20.449 19.000 0.192 0.000 1.277 238 A HN 0.166 nan 8.150 nan 0.000 0.413 239 R N 1.366 121.949 120.500 0.139 0.000 2.569 239 R HA 0.442 4.782 4.340 0.000 0.000 0.293 239 R C -2.138 174.239 176.300 0.128 0.000 1.186 239 R CA -0.324 55.859 56.100 0.140 0.000 0.956 239 R CB 0.819 31.177 30.300 0.097 0.000 1.196 239 R HN 0.749 nan 8.270 nan 0.000 0.444 240 Y N 1.802 122.117 120.300 0.026 0.000 2.393 240 Y HA 0.155 4.705 4.550 -0.000 0.000 0.338 240 Y C 0.676 176.595 175.900 0.031 0.000 1.029 240 Y CA 0.413 58.532 58.100 0.031 0.000 1.239 240 Y CB 1.790 40.270 38.460 0.033 0.000 1.170 240 Y HN 0.439 nan 8.280 nan 0.000 0.515 241 S N 3.190 118.953 115.700 0.104 0.000 2.513 241 S HA 0.515 4.985 4.470 0.000 0.000 0.276 241 S C -0.718 173.950 174.600 0.114 0.000 1.254 241 S CA -0.635 57.611 58.200 0.078 0.000 1.053 241 S CB 0.332 63.544 63.200 0.020 0.000 0.958 241 S HN 0.398 nan 8.310 nan 0.000 0.491 242 V N 3.924 123.885 119.914 0.077 0.000 2.540 242 V HA 0.620 4.740 4.120 0.000 0.000 0.302 242 V C 0.877 176.938 176.094 -0.055 0.000 1.035 242 V CA -0.767 61.552 62.300 0.032 0.000 0.873 242 V CB 1.717 33.565 31.823 0.041 0.000 0.992 242 V HN 0.930 nan 8.190 nan 0.000 0.428 243 G N 2.100 110.829 108.800 -0.118 0.000 2.537 243 G HA2 0.485 4.445 3.960 0.000 0.000 0.273 243 G HA3 0.485 4.445 3.960 0.000 0.000 0.273 243 G C 0.998 175.822 174.900 -0.128 0.000 1.189 243 G CA 0.191 45.229 45.100 -0.104 0.000 0.881 243 G HN 1.022 nan 8.290 nan 0.000 0.535 244 A N 0.384 123.143 122.820 -0.101 0.000 1.933 244 A HA -0.013 4.307 4.320 0.000 0.000 0.218 244 A C 2.515 180.021 177.584 -0.129 0.000 1.175 244 A CA 1.832 53.804 52.037 -0.109 0.000 0.628 244 A CB -0.541 18.408 19.000 -0.086 0.000 0.814 244 A HN 0.562 nan 8.150 nan 0.000 0.444 245 V N 0.736 120.578 119.914 -0.120 0.000 2.343 245 V HA -0.259 3.861 4.120 0.000 0.000 0.247 245 V C 2.155 178.157 176.094 -0.153 0.000 1.051 245 V CA 2.280 64.508 62.300 -0.120 0.000 1.036 245 V CB -0.782 30.985 31.823 -0.093 0.000 0.654 245 V HN 0.519 nan 8.190 nan 0.000 0.451 246 D N 0.368 120.632 120.400 -0.227 0.000 2.117 246 D HA -0.130 4.510 4.640 0.000 0.000 0.197 246 D C 2.270 178.423 176.300 -0.244 0.000 0.987 246 D CA 1.637 55.431 54.000 -0.343 0.000 0.829 246 D CB -0.296 39.996 40.800 -0.846 0.000 0.961 246 D HN 0.440 nan 8.370 nan 0.000 0.460 247 A N 1.159 123.852 122.820 -0.212 0.000 1.859 247 A HA -0.196 4.124 4.320 0.000 0.000 0.217 247 A C 2.527 180.028 177.584 -0.138 0.000 1.198 247 A CA 2.600 54.549 52.037 -0.148 0.000 0.629 247 A CB -1.112 17.798 19.000 -0.149 0.000 0.830 247 A HN 0.233 nan 8.150 nan 0.000 0.446 248 V N 1.102 120.918 119.914 -0.163 0.000 2.358 248 V HA -0.272 3.848 4.120 0.000 0.000 0.246 248 V C 2.496 178.521 176.094 -0.115 0.000 1.047 248 V CA 2.484 64.670 62.300 -0.189 0.000 1.035 248 V CB -0.975 30.711 31.823 -0.228 0.000 0.658 248 V HN 0.760 nan 8.190 nan 0.000 0.452 249 R N 0.057 120.503 120.500 -0.091 0.000 2.091 249 R HA -0.198 4.142 4.340 0.000 0.000 0.238 249 R C 2.303 178.595 176.300 -0.014 0.000 1.136 249 R CA 1.974 58.044 56.100 -0.050 0.000 0.959 249 R CB -0.700 29.572 30.300 -0.047 0.000 0.856 249 R HN 0.393 nan 8.270 nan 0.000 0.437 250 R N 0.739 121.235 120.500 -0.007 0.000 2.073 250 R HA -0.027 4.313 4.340 0.000 0.000 0.234 250 R C 2.404 178.726 176.300 0.037 0.000 1.134 250 R CA 2.463 58.580 56.100 0.028 0.000 0.952 250 R CB -0.979 29.349 30.300 0.047 0.000 0.850 250 R HN 0.404 nan 8.270 nan 0.000 0.433 251 T N 0.272 114.842 114.554 0.027 0.000 2.665 251 T HA -0.182 4.168 4.350 0.000 0.000 0.268 251 T C 1.839 176.649 174.700 0.183 0.000 1.035 251 T CA 1.601 63.762 62.100 0.102 0.000 1.151 251 T CB -0.213 68.704 68.868 0.083 0.000 0.862 251 T HN 0.250 nan 8.240 nan 0.000 0.438 252 R N 0.561 121.141 120.500 0.134 0.000 2.081 252 R HA -0.068 4.272 4.340 0.000 0.000 0.235 252 R C 2.650 179.019 176.300 0.116 0.000 1.131 252 R CA 1.458 57.646 56.100 0.146 0.000 0.960 252 R CB -0.191 30.145 30.300 0.060 0.000 0.856 252 R HN 0.536 nan 8.270 nan 0.000 0.436 253 E N 0.424 120.668 120.200 0.073 0.000 2.072 253 E HA -0.189 4.161 4.350 0.000 0.000 0.191 253 E C 1.911 178.570 176.600 0.099 0.000 0.985 253 E CA 0.696 57.138 56.400 0.071 0.000 0.801 253 E CB 0.044 29.766 29.700 0.037 0.000 0.750 253 E HN 0.073 nan 8.360 nan 0.000 0.452 254 L N 0.461 121.734 121.223 0.084 0.000 1.989 254 L HA -0.173 4.167 4.340 0.000 0.000 0.211 254 L C 2.413 179.328 176.870 0.075 0.000 1.071 254 L CA 1.753 56.635 54.840 0.070 0.000 0.749 254 L CB -0.759 41.341 42.059 0.068 0.000 0.890 254 L HN 0.158 nan 8.230 nan 0.000 0.431 255 V N -1.357 118.621 119.914 0.107 0.000 2.379 255 V HA -0.301 3.819 4.120 0.000 0.000 0.245 255 V C 2.528 178.634 176.094 0.021 0.000 1.044 255 V CA 2.110 64.446 62.300 0.061 0.000 1.036 255 V CB -0.541 31.307 31.823 0.042 0.000 0.664 255 V HN 0.827 nan 8.190 nan 0.000 0.453 256 H N 0.221 119.278 119.070 -0.022 0.000 2.319 256 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 256 H C 2.202 177.511 175.328 -0.031 0.000 1.092 256 H CA 2.719 58.747 56.048 -0.033 0.000 1.302 256 H CB -0.190 29.560 29.762 -0.021 0.000 1.373 256 H HN 0.501 nan 8.280 nan 0.000 0.497 257 T N -0.355 114.253 114.554 0.089 0.000 2.976 257 T HA 0.022 4.372 4.350 0.000 0.000 0.257 257 T C 1.215 175.887 174.700 -0.046 0.000 1.051 257 T CA 1.003 63.118 62.100 0.026 0.000 1.141 257 T CB 0.232 69.138 68.868 0.064 0.000 0.881 257 T HN 0.340 nan 8.240 nan 0.000 0.461 258 E N -0.206 119.973 120.200 -0.034 0.000 2.601 258 E HA 0.274 4.624 4.350 0.000 0.000 0.219 258 E C 1.323 177.897 176.600 -0.043 0.000 0.964 258 E CA 0.319 56.686 56.400 -0.055 0.000 1.050 258 E CB 0.978 30.651 29.700 -0.045 0.000 1.068 258 E HN 0.485 nan 8.360 nan 0.000 0.496 259 G N 2.055 110.834 108.800 -0.035 0.000 2.148 259 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 259 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 259 G C 0.291 175.206 174.900 0.024 0.000 0.981 259 G CA 0.366 45.450 45.100 -0.027 0.000 0.670 259 G HN 0.251 nan 8.290 nan 0.000 0.528 260 I N 0.280 120.877 120.570 0.045 0.000 2.377 260 I HA 0.516 4.686 4.170 0.000 0.000 0.293 260 I C -0.276 175.924 176.117 0.139 0.000 0.987 260 I CA -1.140 60.212 61.300 0.087 0.000 1.185 260 I CB 1.249 39.287 38.000 0.064 0.000 1.341 260 I HN 0.033 nan 8.210 nan 0.000 0.455 261 F N 7.758 127.656 119.950 -0.087 0.000 2.291 261 F HA 0.668 5.195 4.527 0.000 0.000 0.368 261 F C 0.115 175.809 175.800 -0.177 0.000 1.085 261 F CA -1.190 56.670 58.000 -0.234 0.000 1.165 261 F CB 0.203 38.917 39.000 -0.476 0.000 1.429 261 F HN 0.402 nan 8.300 nan 0.000 0.503 262 A N 3.605 126.359 122.820 -0.111 0.000 2.295 262 A HA 0.747 5.067 4.320 0.000 0.000 0.318 262 A C 0.523 178.000 177.584 -0.179 0.000 1.134 262 A CA -0.134 51.824 52.037 -0.132 0.000 0.827 262 A CB 0.361 19.350 19.000 -0.018 0.000 1.136 262 A HN 0.875 nan 8.150 nan 0.000 0.493 263 G N -0.411 108.309 108.800 -0.133 0.000 2.653 263 G HA2 0.402 4.362 3.960 0.000 0.000 0.265 263 G HA3 0.402 4.362 3.960 0.000 0.000 0.265 263 G C 0.736 175.430 174.900 -0.343 0.000 1.237 263 G CA -0.355 44.620 45.100 -0.209 0.000 0.946 263 G HN 0.624 nan 8.290 nan 0.000 0.522 264 I N 0.313 120.457 120.570 -0.710 0.000 2.226 264 I HA -0.191 3.979 4.170 0.000 0.000 0.245 264 I C 3.040 178.983 176.117 -0.289 0.000 1.100 264 I CA 1.766 62.793 61.300 -0.455 0.000 1.374 264 I CB -0.162 37.529 38.000 -0.516 0.000 1.057 264 I HN 0.543 nan 8.210 nan 0.000 0.413 265 S N 0.029 115.557 115.700 -0.287 0.000 2.440 265 S HA -0.197 4.273 4.470 0.000 0.000 0.238 265 S C 1.916 176.451 174.600 -0.110 0.000 1.010 265 S CA 1.966 60.072 58.200 -0.157 0.000 0.972 265 S CB -0.752 62.380 63.200 -0.112 0.000 0.774 265 S HN 0.446 nan 8.310 nan 0.000 0.501 266 T N 0.953 115.442 114.554 -0.108 0.000 2.985 266 T HA 0.138 4.488 4.350 0.000 0.000 0.266 266 T C 1.947 176.617 174.700 -0.051 0.000 1.076 266 T CA 0.969 63.031 62.100 -0.063 0.000 1.135 266 T CB -0.861 67.983 68.868 -0.040 0.000 0.890 266 T HN 0.617 nan 8.240 nan 0.000 0.480 267 G N 1.453 110.212 108.800 -0.068 0.000 2.418 267 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 267 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 267 G C 1.827 176.711 174.900 -0.027 0.000 1.158 267 G CA 0.883 45.954 45.100 -0.048 0.000 0.771 267 G HN 0.558 nan 8.290 nan 0.000 0.545 268 A N 0.168 122.958 122.820 -0.051 0.000 1.883 268 A HA 0.001 4.321 4.320 0.000 0.000 0.217 268 A C 2.622 180.205 177.584 -0.001 0.000 1.186 268 A CA 2.057 54.082 52.037 -0.020 0.000 0.624 268 A CB -0.780 18.197 19.000 -0.038 0.000 0.822 268 A HN 0.288 nan 8.150 nan 0.000 0.444 269 V N -0.138 119.750 119.914 -0.043 0.000 2.343 269 V HA -0.223 3.897 4.120 0.000 0.000 0.247 269 V C 2.481 178.525 176.094 -0.084 0.000 1.051 269 V CA 1.776 64.028 62.300 -0.080 0.000 1.036 269 V CB -0.659 31.108 31.823 -0.093 0.000 0.654 269 V HN 0.595 nan 8.190 nan 0.000 0.451 270 L N -0.716 120.483 121.223 -0.040 0.000 2.027 270 L HA -0.215 4.125 4.340 0.000 0.000 0.206 270 L C 2.646 179.488 176.870 -0.048 0.000 1.074 270 L CA 1.980 56.799 54.840 -0.035 0.000 0.745 270 L CB -0.670 41.389 42.059 0.001 0.000 0.898 270 L HN 0.475 nan 8.230 nan 0.000 0.433 271 H N -0.283 118.726 119.070 -0.101 0.000 2.319 271 H HA -0.226 4.330 4.556 0.000 0.000 0.297 271 H C 2.022 177.218 175.328 -0.221 0.000 1.097 271 H CA 1.824 57.813 56.048 -0.098 0.000 1.285 271 H CB 0.310 30.047 29.762 -0.042 0.000 1.368 271 H HN 0.477 nan 8.280 nan 0.000 0.495 272 A N 0.972 123.618 122.820 -0.290 0.000 1.877 272 A HA -0.099 4.221 4.320 0.000 0.000 0.216 272 A C 2.693 179.826 177.584 -0.752 0.000 1.186 272 A CA 1.785 53.337 52.037 -0.807 0.000 0.620 272 A CB -1.032 17.690 19.000 -0.462 0.000 0.822 272 A HN 0.566 nan 8.150 nan 0.000 0.443 273 A N -0.570 122.019 122.820 -0.384 0.000 1.933 273 A HA -0.020 4.300 4.320 0.000 0.000 0.218 273 A C 2.171 179.600 177.584 -0.259 0.000 1.175 273 A CA 1.461 53.337 52.037 -0.268 0.000 0.628 273 A CB -0.503 18.410 19.000 -0.145 0.000 0.814 273 A HN 0.472 nan 8.150 nan 0.000 0.444 274 L N -1.096 119.974 121.223 -0.255 0.000 2.156 274 L HA -0.055 4.285 4.340 0.000 0.000 0.208 274 L C 2.750 179.486 176.870 -0.223 0.000 1.095 274 L CA 0.853 55.575 54.840 -0.196 0.000 0.770 274 L CB -0.670 41.293 42.059 -0.160 0.000 0.914 274 L HN 0.518 nan 8.230 nan 0.000 0.439 275 G N -0.399 108.191 108.800 -0.349 0.000 2.484 275 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 275 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 275 G C 1.571 176.410 174.900 -0.101 0.000 1.219 275 G CA 0.791 45.780 45.100 -0.185 0.000 0.791 275 G HN 0.124 nan 8.290 nan 0.000 0.550 276 V N 1.893 121.656 119.914 -0.251 0.000 2.317 276 V HA -0.208 3.912 4.120 0.000 0.000 0.251 276 V C 3.160 179.134 176.094 -0.200 0.000 1.065 276 V CA 2.340 64.539 62.300 -0.168 0.000 1.049 276 V CB -1.151 30.513 31.823 -0.265 0.000 0.651 276 V HN 0.489 nan 8.190 nan 0.000 0.450 277 G N -0.712 107.969 108.800 -0.198 0.000 2.476 277 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 277 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 277 G C 1.741 176.594 174.900 -0.079 0.000 1.164 277 G CA 1.241 46.261 45.100 -0.133 0.000 0.768 277 G HN 0.670 nan 8.290 nan 0.000 0.560 278 A N 0.654 123.435 122.820 -0.065 0.000 1.929 278 A HA 0.238 4.558 4.320 0.000 0.000 0.216 278 A C 2.701 180.278 177.584 -0.013 0.000 1.176 278 A CA 1.964 53.982 52.037 -0.032 0.000 0.628 278 A CB -0.992 17.991 19.000 -0.028 0.000 0.816 278 A HN 0.541 nan 8.150 nan 0.000 0.444 279 G N -0.246 108.552 108.800 -0.003 0.000 2.433 279 G HA2 -0.021 3.939 3.960 0.000 0.000 0.216 279 G HA3 -0.021 3.939 3.960 0.000 0.000 0.216 279 G C 1.795 176.698 174.900 0.006 0.000 1.186 279 G CA 1.558 46.667 45.100 0.015 0.000 0.779 279 G HN 0.794 nan 8.290 nan 0.000 0.543 280 A N 0.251 123.061 122.820 -0.017 0.000 1.908 280 A HA 0.009 4.329 4.320 0.000 0.000 0.218 280 A C 2.385 179.968 177.584 -0.000 0.000 1.181 280 A CA 1.786 53.820 52.037 -0.005 0.000 0.627 280 A CB -0.489 18.490 19.000 -0.034 0.000 0.818 280 A HN 0.404 nan 8.150 nan 0.000 0.445 281 L N -0.240 120.978 121.223 -0.008 0.000 1.955 281 L HA -0.118 4.222 4.340 0.000 0.000 0.213 281 L C 2.832 179.703 176.870 0.002 0.000 1.072 281 L CA 2.390 57.230 54.840 -0.001 0.000 0.755 281 L CB -0.883 41.174 42.059 -0.002 0.000 0.888 281 L HN 0.363 nan 8.230 nan 0.000 0.432 282 A N -0.645 122.177 122.820 0.003 0.000 1.917 282 A HA -0.202 4.118 4.320 0.000 0.000 0.219 282 A C 2.224 179.812 177.584 0.007 0.000 1.182 282 A CA 2.015 54.055 52.037 0.005 0.000 0.633 282 A CB -1.223 17.782 19.000 0.007 0.000 0.819 282 A HN 0.588 nan 8.150 nan 0.000 0.448 283 A N -1.619 121.208 122.820 0.010 0.000 2.238 283 A HA 0.411 4.731 4.320 0.000 0.000 0.208 283 A C 1.819 179.408 177.584 0.008 0.000 1.177 283 A CA 1.138 53.182 52.037 0.013 0.000 0.804 283 A CB -1.202 17.811 19.000 0.023 0.000 0.823 283 A HN 1.917 nan 8.150 nan 0.000 0.482 284 G N -0.068 108.735 108.800 0.004 0.000 2.233 284 G HA2 -0.282 3.678 3.960 0.000 0.000 0.270 284 G HA3 -0.282 3.678 3.960 0.000 0.000 0.270 284 G C -0.049 174.847 174.900 -0.007 0.000 1.011 284 G CA 0.687 45.786 45.100 -0.003 0.000 0.762 284 G HN 0.704 nan 8.290 nan 0.000 0.511 285 E N -0.496 119.706 120.200 0.004 0.000 2.318 285 E HA 0.383 4.733 4.350 0.000 0.000 0.265 285 E C 0.584 177.183 176.600 -0.003 0.000 1.069 285 E CA -0.887 55.518 56.400 0.007 0.000 0.893 285 E CB 1.286 31.009 29.700 0.039 0.000 1.076 285 E HN 0.341 nan 8.360 nan 0.000 0.414 286 R N 0.551 121.038 120.500 -0.022 0.000 2.390 286 R HA 0.442 4.782 4.340 0.000 0.000 0.291 286 R C -1.304 175.035 176.300 0.066 0.000 1.070 286 R CA -0.129 55.936 56.100 -0.058 0.000 1.014 286 R CB 0.753 30.954 30.300 -0.166 0.000 1.007 286 R HN 0.551 nan 8.270 nan 0.000 0.466 287 A N 4.114 127.023 122.820 0.148 0.000 2.402 287 A HA 0.295 4.615 4.320 0.000 0.000 0.291 287 A C -1.689 176.063 177.584 0.280 0.000 1.051 287 A CA -0.860 51.301 52.037 0.207 0.000 0.716 287 A CB 1.490 20.532 19.000 0.070 0.000 1.223 287 A HN 0.815 nan 8.150 nan 0.000 0.425 288 D N 2.274 122.864 120.400 0.316 0.000 2.454 288 D HA 0.480 5.120 4.640 0.000 0.000 0.225 288 D C -0.459 176.055 176.300 0.357 0.000 1.081 288 D CA 0.198 54.412 54.000 0.357 0.000 0.864 288 D CB 0.939 41.916 40.800 0.294 0.000 1.040 288 D HN 0.487 nan 8.370 nan 0.000 0.517 289 I N 1.982 122.769 120.570 0.361 0.000 2.321 289 I HA 0.491 4.661 4.170 0.000 0.000 0.291 289 I C 0.259 176.595 176.117 0.365 0.000 0.998 289 I CA -0.958 60.519 61.300 0.296 0.000 1.227 289 I CB 1.464 39.529 38.000 0.109 0.000 1.368 289 I HN 0.287 nan 8.210 nan 0.000 0.466 290 A N 7.835 130.855 122.820 0.333 0.000 2.290 290 A HA 0.824 5.144 4.320 0.000 0.000 0.310 290 A C -0.593 177.133 177.584 0.237 0.000 1.202 290 A CA -0.441 51.803 52.037 0.344 0.000 0.837 290 A CB 0.663 19.874 19.000 0.353 0.000 1.139 290 A HN 0.680 nan 8.150 nan 0.000 0.509 291 L N 0.989 122.314 121.223 0.170 0.000 2.370 291 L HA 0.839 5.179 4.340 0.000 0.000 0.266 291 L C -0.662 176.232 176.870 0.039 0.000 1.002 291 L CA -0.923 53.921 54.840 0.006 0.000 0.818 291 L CB 1.489 43.536 42.059 -0.021 0.000 1.325 291 L HN 0.254 nan 8.230 nan 0.000 0.418 292 V N 2.505 122.390 119.914 -0.049 0.000 2.461 292 V HA 0.330 4.450 4.120 0.000 0.000 0.275 292 V C 0.133 176.240 176.094 0.022 0.000 1.047 292 V CA -0.471 61.851 62.300 0.036 0.000 0.955 292 V CB 1.530 33.373 31.823 0.034 0.000 0.988 292 V HN 0.605 nan 8.190 nan 0.000 0.471 293 V N 5.771 125.718 119.914 0.054 0.000 2.258 293 V HA 0.230 4.350 4.120 0.000 0.000 0.258 293 V C 1.317 177.438 176.094 0.046 0.000 1.121 293 V CA 0.380 62.702 62.300 0.038 0.000 0.942 293 V CB 0.407 32.260 31.823 0.049 0.000 1.170 293 V HN 1.059 nan 8.190 nan 0.000 0.487 294 A N 3.713 126.552 122.820 0.031 0.000 2.024 294 A HA -0.061 4.259 4.320 0.000 0.000 0.220 294 A C 0.930 178.548 177.584 0.057 0.000 1.164 294 A CA 1.941 54.005 52.037 0.045 0.000 0.643 294 A CB -0.203 18.814 19.000 0.028 0.000 0.806 294 A HN 0.881 nan 8.150 nan 0.000 0.451 295 D N -3.860 116.572 120.400 0.053 0.000 2.710 295 D HA 0.515 5.155 4.640 0.000 0.000 0.276 295 D C -0.606 175.726 176.300 0.054 0.000 1.267 295 D CA 0.033 54.082 54.000 0.081 0.000 0.772 295 D CB 0.719 41.601 40.800 0.137 0.000 1.299 295 D HN 0.313 nan 8.370 nan 0.000 0.421 296 A N -0.741 122.117 122.820 0.064 0.000 2.257 296 A HA 0.664 4.984 4.320 0.000 0.000 0.289 296 A C 1.337 178.746 177.584 -0.291 0.000 1.095 296 A CA 0.052 52.039 52.037 -0.083 0.000 0.836 296 A CB 0.467 19.588 19.000 0.202 0.000 1.111 296 A HN 0.758 nan 8.150 nan 0.000 0.497 297 G N -1.273 106.810 108.800 -1.194 0.000 2.464 297 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 297 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 297 G C 1.058 175.377 174.900 -0.968 0.000 1.138 297 G CA 0.603 44.776 45.100 -1.545 0.000 0.793 297 G HN 0.824 nan 8.290 nan 0.000 0.539 298 W N 2.306 123.249 121.300 -0.593 0.000 2.262 298 W HA -0.283 4.377 4.660 -0.000 0.000 0.331 298 W C 2.736 179.204 176.519 -0.084 0.000 1.315 298 W CA 1.657 58.949 57.345 -0.088 0.000 1.302 298 W CB -0.112 29.332 29.460 -0.027 0.000 1.128 298 W HN 0.158 nan 8.180 nan 0.000 0.482 299 K N -0.299 120.099 120.400 -0.004 0.000 2.211 299 K HA -0.176 4.144 4.320 0.000 0.000 0.204 299 K C 1.386 177.763 176.600 -0.372 0.000 1.047 299 K CA 1.607 57.732 56.287 -0.269 0.000 0.935 299 K CB -1.538 30.661 32.500 -0.500 0.000 0.728 299 K HN 0.348 nan 8.250 nan 0.000 0.452 300 Y N 0.776 121.133 120.300 0.095 0.000 2.500 300 Y HA 0.102 4.652 4.550 0.000 0.000 0.270 300 Y C 2.058 178.136 175.900 0.297 0.000 1.134 300 Y CA -0.405 57.810 58.100 0.191 0.000 1.293 300 Y CB -0.084 38.520 38.460 0.241 0.000 1.063 300 Y HN -0.200 nan 8.280 nan 0.000 0.534 301 L N 0.150 121.590 121.223 0.362 0.000 1.997 301 L HA -0.387 3.953 4.340 0.000 0.000 0.227 301 L C 2.720 179.739 176.870 0.247 0.000 1.087 301 L CA 2.343 57.384 54.840 0.335 0.000 0.797 301 L CB -1.698 40.513 42.059 0.252 0.000 0.902 301 L HN 0.377 nan 8.230 nan 0.000 0.441 302 S N -0.870 114.934 115.700 0.173 0.000 2.409 302 S HA -0.308 4.162 4.470 0.000 0.000 0.237 302 S C 2.004 176.678 174.600 0.122 0.000 1.060 302 S CA 2.745 61.018 58.200 0.123 0.000 1.052 302 S CB -0.571 62.681 63.200 0.088 0.000 0.871 302 S HN 0.722 nan 8.310 nan 0.000 0.465 303 T N -2.230 112.416 114.554 0.154 0.000 2.977 303 T HA 0.183 4.533 4.350 0.000 0.000 0.271 303 T C 1.856 176.612 174.700 0.094 0.000 1.105 303 T CA 1.518 63.692 62.100 0.123 0.000 1.116 303 T CB -1.262 67.691 68.868 0.141 0.000 0.878 303 T HN 1.430 nan 8.240 nan 0.000 0.509 304 G N 0.754 109.629 108.800 0.125 0.000 2.189 304 G HA2 -0.242 3.718 3.960 0.000 0.000 0.267 304 G HA3 -0.242 3.718 3.960 0.000 0.000 0.267 304 G C 1.160 176.099 174.900 0.066 0.000 0.975 304 G CA 0.454 45.614 45.100 0.099 0.000 0.644 304 G HN 1.221 nan 8.290 nan 0.000 0.537 305 A N -0.898 121.931 122.820 0.016 0.000 2.015 305 A HA 0.265 4.585 4.320 0.000 0.000 0.219 305 A C 1.874 179.309 177.584 -0.249 0.000 1.163 305 A CA 2.038 53.968 52.037 -0.178 0.000 0.646 305 A CB -0.343 18.447 19.000 -0.350 0.000 0.806 305 A HN 0.717 nan 8.150 nan 0.000 0.448 306 Y N -0.597 119.740 120.300 0.062 0.000 2.448 306 Y HA 0.414 4.964 4.550 -0.000 0.000 0.289 306 Y C 1.487 177.393 175.900 0.010 0.000 1.114 306 Y CA 0.217 58.347 58.100 0.050 0.000 1.235 306 Y CB -0.039 38.480 38.460 0.097 0.000 1.045 306 Y HN 0.273 nan 8.280 nan 0.000 0.554 307 A N 0.279 123.188 122.820 0.148 0.000 2.301 307 A HA 0.674 4.994 4.320 0.000 0.000 0.312 307 A C 0.755 178.360 177.584 0.035 0.000 1.182 307 A CA 0.290 52.371 52.037 0.073 0.000 0.826 307 A CB -0.061 18.980 19.000 0.069 0.000 1.134 307 A HN 0.542 nan 8.150 nan 0.000 0.501 308 G N 0.629 109.439 108.800 0.017 0.000 2.472 308 G HA2 0.244 4.204 3.960 0.000 0.000 0.205 308 G HA3 0.244 4.204 3.960 0.000 0.000 0.205 308 G C 0.188 175.082 174.900 -0.009 0.000 1.270 308 G CA 0.007 45.110 45.100 0.004 0.000 0.974 308 G HN 2.224 nan 8.290 nan 0.000 0.542 309 S N 0.110 115.803 115.700 -0.012 0.000 2.560 309 S HA 0.378 4.848 4.470 0.000 0.000 0.284 309 S C 1.595 176.177 174.600 -0.030 0.000 1.327 309 S CA 0.011 58.200 58.200 -0.019 0.000 1.055 309 S CB 1.083 64.273 63.200 -0.016 0.000 0.868 309 S HN 1.042 nan 8.310 nan 0.000 0.506 310 L N 0.894 122.095 121.223 -0.036 0.000 2.353 310 L HA 0.036 4.376 4.340 0.000 0.000 0.220 310 L C 0.503 177.345 176.870 -0.047 0.000 1.133 310 L CA 1.164 55.975 54.840 -0.049 0.000 0.798 310 L CB -1.833 40.196 42.059 -0.051 0.000 0.922 310 L HN 0.674 nan 8.230 nan 0.000 0.445 311 D N 1.457 121.836 120.400 -0.035 0.000 2.359 311 D HA 0.047 4.687 4.640 0.000 0.000 0.273 311 D C -0.022 176.260 176.300 -0.030 0.000 1.362 311 D CA 0.533 54.515 54.000 -0.030 0.000 1.010 311 D CB 0.154 40.940 40.800 -0.022 0.000 1.090 311 D HN 0.013 nan 8.370 nan 0.000 0.521 312 D N 1.376 121.754 120.400 -0.037 0.000 2.634 312 D HA 0.181 4.821 4.640 0.000 0.000 0.318 312 D C 0.348 176.629 176.300 -0.031 0.000 1.226 312 D CA -0.532 53.445 54.000 -0.038 0.000 0.899 312 D CB 0.548 41.314 40.800 -0.057 0.000 1.025 312 D HN 0.264 nan 8.370 nan 0.000 0.501 313 A N 1.676 124.484 122.820 -0.020 0.000 3.007 313 A HA 0.024 4.344 4.320 0.000 0.000 0.246 313 A C 0.766 178.345 177.584 -0.008 0.000 2.059 313 A CA 1.119 53.149 52.037 -0.012 0.000 1.778 313 A CB -0.648 18.348 19.000 -0.007 0.000 0.668 313 A HN 0.361 nan 8.150 nan 0.000 0.635 314 E N 0.000 120.192 120.200 -0.014 0.000 2.725 314 E HA 0.000 4.350 4.350 0.000 0.000 0.291 314 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 314 E CB 0.000 29.702 29.700 0.004 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440