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 1t9h_1_A DATA FIRST_RESID -7 DATA SEQUENCE ARHHHHHHMP EGKIIKALSG FYYVLDESED SDKVIQCRGR GIFRKNKITP DATA SEQUENCE LVGDYVVYQA ENDKEGYLME IKERTNELIR PPICNVDQAV LVFSAVQPSF DATA SEQUENCE STALLDRFLV LVEANDIQPI ICITKMDLIE DQDTEDTIQA YAEDYRNIGY DATA SEQUENCE DVYLTSSKDQ DSLADIIPHF QDKTTVFAGQ SGVGKSSLLN AISPXXXXXX DATA SEQUENCE XXXXXXXXXX XXXTRHVELI HTSGGLVADT PGFSSLEFTD IEEEELGYTF DATA SEQUENCE PDIREKSSSC KFRGCLHLKE PKCAVKQAVE DGELKQYRYD HYVEFMTEIK DATA SEQUENCE DRKPRY 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 -7 A HA 0.000 nan 4.320 nan 0.000 0.244 -7 A C 0.000 177.667 177.584 0.139 0.000 1.274 -7 A CA 0.000 52.087 52.037 0.084 0.000 0.836 -7 A CB 0.000 19.038 19.000 0.063 0.000 0.831 -6 R N 0.742 121.287 120.500 0.075 0.000 2.389 -6 R HA 0.555 4.891 4.340 -0.007 0.000 0.295 -6 R C -0.313 176.053 176.300 0.111 0.000 1.075 -6 R CA 0.115 56.236 56.100 0.036 0.000 1.005 -6 R CB 0.244 30.527 30.300 -0.028 0.000 0.987 -6 R HN 0.954 nan 8.270 nan 0.000 0.452 -5 H N -2.430 116.639 119.070 -0.003 0.000 3.046 -5 H HA 0.287 4.839 4.556 -0.006 0.000 0.361 -5 H C -0.799 174.543 175.328 0.023 0.000 1.235 -5 H CA -1.225 54.785 56.048 -0.064 0.000 1.146 -5 H CB 0.754 30.479 29.762 -0.061 0.000 1.859 -5 H HN 0.755 nan 8.280 nan 0.000 0.548 -4 H N -1.182 118.018 119.070 0.217 0.000 2.741 -4 H HA -0.239 4.313 4.556 -0.007 0.000 0.305 -4 H C 0.954 176.361 175.328 0.132 0.000 1.169 -4 H CA 1.085 57.281 56.048 0.248 0.000 1.144 -4 H CB -1.629 28.241 29.762 0.181 0.000 1.397 -4 H HN 0.877 nan 8.280 nan 0.000 0.409 -3 H N -0.167 118.866 119.070 -0.062 0.000 2.426 -3 H HA -0.125 4.426 4.556 -0.007 0.000 0.298 -3 H C 1.713 176.896 175.328 -0.241 0.000 1.107 -3 H CA 2.354 58.237 56.048 -0.274 0.000 1.298 -3 H CB 0.112 29.625 29.762 -0.415 0.000 1.377 -3 H HN 0.732 nan 8.280 nan 0.000 0.519 -2 H N -1.468 117.651 119.070 0.082 0.000 2.539 -2 H HA 0.085 4.637 4.556 -0.006 0.000 0.267 -2 H C 0.427 175.708 175.328 -0.078 0.000 0.982 -2 H CA 0.391 56.441 56.048 0.003 0.000 1.146 -2 H CB 0.203 29.950 29.762 -0.025 0.000 1.382 -2 H HN 0.486 nan 8.280 nan 0.000 0.577 -1 H N 1.708 120.897 119.070 0.198 0.000 2.672 -1 H HA 0.083 4.635 4.556 -0.007 0.000 0.262 -1 H C 0.127 175.540 175.328 0.141 0.000 1.577 -1 H CA 0.031 56.167 56.048 0.147 0.000 1.183 -1 H CB -0.463 29.372 29.762 0.122 0.000 1.546 -1 H HN 0.576 nan 8.280 nan 0.000 0.502 0 H N -1.091 117.944 119.070 -0.059 0.000 2.942 0 H HA 0.287 4.838 4.556 -0.008 0.000 0.316 0 H C -0.855 174.385 175.328 -0.148 0.000 1.323 0 H CA -1.695 54.297 56.048 -0.094 0.000 1.144 0 H CB 0.951 30.634 29.762 -0.131 0.000 1.866 0 H HN -0.044 nan 8.280 nan 0.000 0.545 1 M N 2.696 122.056 119.600 -0.401 0.000 2.480 1 M HA 0.272 4.748 4.480 -0.007 0.000 0.320 1 M C -2.623 173.316 176.300 -0.602 0.000 1.141 1 M CA -1.774 53.251 55.300 -0.459 0.000 1.102 1 M CB 0.491 32.968 32.600 -0.204 0.000 1.249 1 M HN 0.399 nan 8.290 nan 0.000 0.446 2 P HA 0.253 nan 4.420 nan 0.000 0.274 2 P C -0.736 176.334 177.300 -0.383 0.000 1.256 2 P CA -0.046 62.636 63.100 -0.697 0.000 0.795 2 P CB 1.267 32.479 31.700 -0.813 0.000 1.038 3 E N -0.737 119.423 120.200 -0.066 0.000 2.277 3 E HA 0.701 5.046 4.350 -0.007 0.000 0.266 3 E C -0.172 176.534 176.600 0.176 0.000 0.901 3 E CA -0.941 55.508 56.400 0.081 0.000 0.782 3 E CB 2.167 31.896 29.700 0.049 0.000 1.228 3 E HN 0.682 nan 8.360 nan 0.000 0.424 4 G N 0.968 109.842 108.800 0.124 0.000 2.561 4 G HA2 0.457 4.413 3.960 -0.007 0.000 0.310 4 G HA3 0.457 4.413 3.960 -0.007 0.000 0.310 4 G C -1.539 173.275 174.900 -0.142 0.000 1.292 4 G CA -0.777 44.315 45.100 -0.014 0.000 0.811 4 G HN 0.250 nan 8.290 nan 0.000 0.482 5 K N 0.032 120.304 120.400 -0.214 0.000 2.397 5 K HA 0.509 4.825 4.320 -0.007 0.000 0.253 5 K C -0.584 175.930 176.600 -0.143 0.000 0.932 5 K CA -0.672 55.464 56.287 -0.252 0.000 0.795 5 K CB 2.834 35.102 32.500 -0.386 0.000 1.159 5 K HN 0.348 nan 8.250 nan 0.000 0.424 6 I N 4.914 125.438 120.570 -0.078 0.000 2.587 6 I HA -0.022 4.144 4.170 -0.007 0.000 0.284 6 I C 1.367 177.494 176.117 0.017 0.000 1.134 6 I CA 0.310 61.608 61.300 -0.002 0.000 1.410 6 I CB 0.214 38.243 38.000 0.048 0.000 1.392 6 I HN 0.685 nan 8.210 nan 0.000 0.545 7 I N 2.976 123.566 120.570 0.034 0.000 4.070 7 I HA 0.342 4.508 4.170 -0.007 0.000 0.328 7 I C 0.477 176.629 176.117 0.059 0.000 1.298 7 I CA -0.008 61.304 61.300 0.020 0.000 1.173 7 I CB 0.217 38.202 38.000 -0.026 0.000 1.051 7 I HN 0.470 nan 8.210 nan 0.000 0.409 8 K N 1.749 122.236 120.400 0.146 0.000 2.542 8 K HA 0.777 5.092 4.320 -0.007 0.000 0.259 8 K C -1.936 174.862 176.600 0.329 0.000 0.932 8 K CA -0.552 55.842 56.287 0.178 0.000 0.820 8 K CB 2.482 34.980 32.500 -0.005 0.000 1.345 8 K HN 0.106 nan 8.250 nan 0.000 0.432 9 A N 3.632 126.635 122.820 0.305 0.000 2.446 9 A HA 0.689 5.005 4.320 -0.007 0.000 0.282 9 A C -2.027 175.532 177.584 -0.042 0.000 1.102 9 A CA -0.581 51.548 52.037 0.153 0.000 0.737 9 A CB 1.114 20.258 19.000 0.240 0.000 1.212 9 A HN 0.507 nan 8.150 nan 0.000 0.434 10 L N 1.824 123.030 121.223 -0.028 0.000 2.543 10 L HA 0.609 4.945 4.340 -0.007 0.000 0.265 10 L C 0.370 177.232 176.870 -0.014 0.000 0.945 10 L CA 0.716 55.539 54.840 -0.028 0.000 0.869 10 L CB 1.719 43.819 42.059 0.068 0.000 1.294 10 L HN 1.062 nan 8.230 nan 0.000 0.405 11 S N 3.483 119.137 115.700 -0.078 0.000 3.581 11 S HA -0.076 4.390 4.470 -0.007 0.000 0.354 11 S C 1.086 175.594 174.600 -0.153 0.000 1.059 11 S CA 1.774 59.938 58.200 -0.059 0.000 1.060 11 S CB -1.667 61.554 63.200 0.033 0.000 0.908 11 S HN 2.143 nan 8.310 nan 0.000 0.475 12 G N -1.428 107.193 108.800 -0.299 0.000 2.176 12 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.232 12 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.232 12 G C -0.101 174.328 174.900 -0.784 0.000 0.986 12 G CA 0.074 44.886 45.100 -0.481 0.000 0.643 12 G HN 0.639 nan 8.290 nan 0.000 0.522 13 F N -0.502 119.132 119.950 -0.527 0.000 2.538 13 F HA 0.776 5.299 4.527 -0.006 0.000 0.325 13 F C 0.003 175.276 175.800 -0.879 0.000 1.066 13 F CA -1.238 56.390 58.000 -0.620 0.000 0.946 13 F CB 1.603 40.291 39.000 -0.521 0.000 1.199 13 F HN -0.004 nan 8.300 nan 0.000 0.473 14 Y N 0.855 121.091 120.300 -0.107 0.000 2.338 14 Y HA 0.433 4.978 4.550 -0.008 0.000 0.333 14 Y C -1.296 174.453 175.900 -0.251 0.000 0.968 14 Y CA -1.168 56.883 58.100 -0.081 0.000 1.123 14 Y CB 1.072 39.495 38.460 -0.063 0.000 1.165 14 Y HN 0.358 nan 8.280 nan 0.000 0.452 15 Y N 2.289 122.626 120.300 0.061 0.000 2.335 15 Y HA 0.534 5.079 4.550 -0.008 0.000 0.339 15 Y C -0.288 175.565 175.900 -0.079 0.000 0.987 15 Y CA -1.131 56.946 58.100 -0.039 0.000 1.140 15 Y CB 1.165 39.594 38.460 -0.052 0.000 1.173 15 Y HN 0.282 nan 8.280 nan 0.000 0.486 16 V N 5.702 125.565 119.914 -0.085 0.000 2.370 16 V HA 0.250 4.366 4.120 -0.007 0.000 0.283 16 V C -0.502 175.475 176.094 -0.195 0.000 1.023 16 V CA -0.867 61.308 62.300 -0.208 0.000 0.857 16 V CB 1.497 33.029 31.823 -0.484 0.000 0.985 16 V HN 0.519 nan 8.190 nan 0.000 0.443 17 L N 4.773 125.904 121.223 -0.154 0.000 2.281 17 L HA 0.582 4.918 4.340 -0.007 0.000 0.285 17 L C -0.371 176.421 176.870 -0.129 0.000 1.074 17 L CA 0.499 55.250 54.840 -0.148 0.000 0.817 17 L CB 1.003 42.941 42.059 -0.203 0.000 1.168 17 L HN 0.672 nan 8.230 nan 0.000 0.434 18 D N 3.630 123.993 120.400 -0.061 0.000 2.471 18 D HA 0.201 4.837 4.640 -0.007 0.000 0.245 18 D C 0.154 176.469 176.300 0.026 0.000 1.116 18 D CA -0.100 53.919 54.000 0.031 0.000 0.853 18 D CB 1.248 42.149 40.800 0.168 0.000 1.123 18 D HN 0.725 nan 8.370 nan 0.000 0.540 19 E N 0.942 121.144 120.200 0.004 0.000 2.479 19 E HA 0.005 4.351 4.350 -0.007 0.000 0.193 19 E C 0.286 176.918 176.600 0.055 0.000 1.049 19 E CA 0.021 56.434 56.400 0.022 0.000 0.870 19 E CB 0.386 30.086 29.700 0.001 0.000 0.944 19 E HN 0.379 nan 8.360 nan 0.000 0.492 20 S N 1.135 116.878 115.700 0.072 0.000 4.120 20 S HA 0.313 4.779 4.470 -0.007 0.000 0.196 20 S C -0.264 174.395 174.600 0.098 0.000 1.447 20 S CA -0.437 57.812 58.200 0.080 0.000 0.939 20 S CB 0.160 63.411 63.200 0.084 0.000 1.496 20 S HN 0.135 nan 8.310 nan 0.000 0.460 21 E N 0.136 120.386 120.200 0.082 0.000 2.369 21 E HA 0.151 4.497 4.350 -0.007 0.000 0.279 21 E C -0.629 176.002 176.600 0.051 0.000 1.179 21 E CA -0.433 56.012 56.400 0.075 0.000 0.919 21 E CB -0.225 29.548 29.700 0.122 0.000 1.253 21 E HN 0.049 nan 8.360 nan 0.000 0.421 22 D N 0.156 120.574 120.400 0.030 0.000 2.191 22 D HA -0.134 4.501 4.640 -0.007 0.000 0.195 22 D C 0.447 176.761 176.300 0.024 0.000 1.003 22 D CA 1.946 55.958 54.000 0.020 0.000 0.867 22 D CB -0.432 40.370 40.800 0.003 0.000 0.926 22 D HN 0.396 nan 8.370 nan 0.000 0.450 23 S N 0.486 116.200 115.700 0.022 0.000 2.576 23 S HA 0.132 4.597 4.470 -0.007 0.000 0.276 23 S C -0.099 174.530 174.600 0.049 0.000 1.339 23 S CA -0.736 57.480 58.200 0.027 0.000 1.039 23 S CB 1.567 64.776 63.200 0.016 0.000 0.902 23 S HN -0.116 nan 8.310 nan 0.000 0.516 24 D N 1.948 122.380 120.400 0.053 0.000 2.412 24 D HA 0.392 5.028 4.640 -0.007 0.000 0.224 24 D C -0.405 175.924 176.300 0.048 0.000 1.093 24 D CA -0.136 53.904 54.000 0.066 0.000 0.850 24 D CB 0.814 41.682 40.800 0.113 0.000 1.046 24 D HN 0.364 nan 8.370 nan 0.000 0.507 25 K N 1.527 121.950 120.400 0.039 0.000 2.378 25 K HA 0.473 4.789 4.320 -0.007 0.000 0.252 25 K C -1.037 175.568 176.600 0.008 0.000 0.931 25 K CA -0.902 55.407 56.287 0.037 0.000 0.794 25 K CB 2.710 35.252 32.500 0.071 0.000 1.181 25 K HN 0.100 nan 8.250 nan 0.000 0.425 26 V N 4.961 124.878 119.914 0.005 0.000 2.384 26 V HA 0.405 4.521 4.120 -0.007 0.000 0.287 26 V C -0.321 175.767 176.094 -0.010 0.000 1.020 26 V CA -0.888 61.407 62.300 -0.008 0.000 0.850 26 V CB 1.255 33.089 31.823 0.019 0.000 0.987 26 V HN 0.533 nan 8.190 nan 0.000 0.436 27 I N 4.065 124.580 120.570 -0.091 0.000 2.339 27 I HA 0.345 4.511 4.170 -0.007 0.000 0.290 27 I C 0.248 176.240 176.117 -0.209 0.000 0.994 27 I CA -0.048 61.169 61.300 -0.140 0.000 1.191 27 I CB 1.558 39.413 38.000 -0.241 0.000 1.343 27 I HN 0.597 nan 8.210 nan 0.000 0.458 28 Q N 5.305 124.962 119.800 -0.238 0.000 2.296 28 Q HA 0.339 4.675 4.340 -0.007 0.000 0.263 28 Q C -1.333 174.469 176.000 -0.329 0.000 1.026 28 Q CA -0.081 55.421 55.803 -0.501 0.000 0.912 28 Q CB 0.717 29.123 28.738 -0.553 0.000 1.198 28 Q HN 0.759 nan 8.270 nan 0.000 0.407 29 C N 4.061 123.208 119.300 -0.255 0.000 2.614 29 C HA 0.615 5.071 4.460 -0.007 0.000 0.320 29 C C -0.301 174.717 174.990 0.048 0.000 1.200 29 C CA -1.029 57.921 59.018 -0.114 0.000 1.700 29 C CB 1.636 29.326 27.740 -0.082 0.000 2.275 29 C HN 0.822 nan 8.230 nan 0.000 0.492 30 R N 0.833 121.306 120.500 -0.045 0.000 2.500 30 R HA 0.435 4.770 4.340 -0.007 0.000 0.277 30 R C 0.973 177.404 176.300 0.219 0.000 1.026 30 R CA -0.418 55.711 56.100 0.049 0.000 1.058 30 R CB 0.671 30.993 30.300 0.036 0.000 1.078 30 R HN 1.053 nan 8.270 nan 0.000 0.509 31 G N 0.896 109.869 108.800 0.288 0.000 3.189 31 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.225 31 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.225 31 G C 0.854 175.882 174.900 0.212 0.000 1.159 31 G CA -0.110 45.103 45.100 0.189 0.000 0.763 31 G HN 0.302 nan 8.290 nan 0.000 0.549 32 R N -0.075 120.566 120.500 0.235 0.000 2.257 32 R HA 0.103 4.439 4.340 -0.007 0.000 0.195 32 R C 2.364 178.732 176.300 0.114 0.000 0.921 32 R CA 0.632 56.831 56.100 0.164 0.000 1.069 32 R CB -0.518 29.857 30.300 0.125 0.000 1.115 32 R HN 0.167 nan 8.270 nan 0.000 0.571 33 G N 1.499 110.366 108.800 0.112 0.000 2.615 33 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.213 33 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.213 33 G C 1.222 176.075 174.900 -0.078 0.000 1.135 33 G CA 0.951 45.961 45.100 -0.151 0.000 0.772 33 G HN 0.415 nan 8.290 nan 0.000 0.542 34 I N -4.277 116.320 120.570 0.046 0.000 3.560 34 I HA 0.324 4.490 4.170 -0.007 0.000 0.267 34 I C 0.867 177.058 176.117 0.124 0.000 1.051 34 I CA -0.407 60.932 61.300 0.065 0.000 1.433 34 I CB -0.273 37.776 38.000 0.082 0.000 1.972 34 I HN -0.097 nan 8.210 nan 0.000 0.362 35 F N 4.814 124.763 119.950 -0.001 0.000 2.704 35 F HA 0.226 4.750 4.527 -0.005 0.000 0.297 35 F C 0.445 176.238 175.800 -0.013 0.000 1.305 35 F CA 0.601 58.596 58.000 -0.008 0.000 1.461 35 F CB -0.602 38.390 39.000 -0.014 0.000 1.115 35 F HN 0.056 nan 8.300 nan 0.000 0.580 36 R N 0.130 120.559 120.500 -0.117 0.000 2.740 36 R HA 0.297 4.633 4.340 -0.007 0.000 0.273 36 R C -0.529 175.708 176.300 -0.106 0.000 0.998 36 R CA -1.189 54.806 56.100 -0.176 0.000 0.900 36 R CB 1.169 31.406 30.300 -0.105 0.000 1.223 36 R HN -0.179 nan 8.270 nan 0.000 0.466 37 K N 2.416 122.752 120.400 -0.106 0.000 2.395 37 K HA 0.049 4.365 4.320 -0.007 0.000 0.283 37 K C -0.424 176.053 176.600 -0.206 0.000 1.068 37 K CA 0.466 56.677 56.287 -0.126 0.000 1.039 37 K CB 0.003 32.451 32.500 -0.088 0.000 0.924 37 K HN 0.452 nan 8.250 nan 0.000 0.468 38 N N 2.796 121.337 118.700 -0.265 0.000 3.570 38 N HA 0.006 4.742 4.740 -0.007 0.000 0.193 38 N C -0.150 175.173 175.510 -0.311 0.000 1.465 38 N CA -0.177 52.647 53.050 -0.378 0.000 0.791 38 N CB 0.488 38.520 38.487 -0.758 0.000 1.677 38 N HN 0.327 nan 8.380 nan 0.000 0.678 39 K N 0.960 121.264 120.400 -0.160 0.000 2.504 39 K HA 0.123 4.439 4.320 -0.007 0.000 0.195 39 K C 1.063 177.641 176.600 -0.037 0.000 1.036 39 K CA 0.099 56.338 56.287 -0.080 0.000 0.984 39 K CB 0.511 32.982 32.500 -0.049 0.000 0.788 39 K HN 0.505 nan 8.250 nan 0.000 0.488 40 I N 2.969 123.512 120.570 -0.046 0.000 2.919 40 I HA -0.128 4.038 4.170 -0.007 0.000 0.299 40 I C -0.376 175.801 176.117 0.099 0.000 1.221 40 I CA 0.625 61.948 61.300 0.037 0.000 1.424 40 I CB 0.486 38.528 38.000 0.070 0.000 1.358 40 I HN 0.050 nan 8.210 nan 0.000 0.551 41 T N 9.134 123.737 114.554 0.080 0.000 2.870 41 T HA 0.257 4.603 4.350 -0.007 0.000 0.300 41 T C -2.191 172.545 174.700 0.060 0.000 0.989 41 T CA -0.682 61.469 62.100 0.084 0.000 1.139 41 T CB 0.546 69.466 68.868 0.086 0.000 0.920 41 T HN 0.483 nan 8.240 nan 0.000 0.537 42 P HA 0.330 nan 4.420 nan 0.000 0.271 42 P C -0.733 176.569 177.300 0.003 0.000 1.218 42 P CA -0.314 62.688 63.100 -0.162 0.000 0.780 42 P CB 0.525 31.830 31.700 -0.658 0.000 0.901 43 L N 1.259 122.504 121.223 0.037 0.000 2.354 43 L HA 0.396 4.731 4.340 -0.007 0.000 0.264 43 L C -0.216 176.727 176.870 0.123 0.000 1.008 43 L CA -1.564 53.346 54.840 0.116 0.000 0.819 43 L CB 2.044 44.158 42.059 0.091 0.000 1.339 43 L HN 0.035 nan 8.230 nan 0.000 0.420 44 V N 2.062 122.079 119.914 0.171 0.000 2.584 44 V HA 0.140 4.256 4.120 -0.007 0.000 0.303 44 V C 1.182 177.320 176.094 0.074 0.000 1.035 44 V CA 1.936 64.310 62.300 0.123 0.000 1.172 44 V CB 0.337 32.219 31.823 0.100 0.000 0.896 44 V HN 1.137 nan 8.190 nan 0.000 0.486 45 G N 3.727 112.562 108.800 0.058 0.000 2.213 45 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.226 45 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.226 45 G C 0.036 175.016 174.900 0.134 0.000 0.992 45 G CA 0.002 45.148 45.100 0.075 0.000 0.632 45 G HN 0.653 nan 8.290 nan 0.000 0.511 46 D N 0.391 120.850 120.400 0.099 0.000 2.472 46 D HA 0.333 4.969 4.640 -0.007 0.000 0.237 46 D C 0.046 176.443 176.300 0.162 0.000 1.141 46 D CA 0.401 54.476 54.000 0.126 0.000 0.875 46 D CB 0.235 41.045 40.800 0.018 0.000 1.192 46 D HN 0.176 nan 8.370 nan 0.000 0.450 47 Y N 0.849 121.133 120.300 -0.025 0.000 2.327 47 Y HA 0.305 4.853 4.550 -0.004 0.000 0.336 47 Y C 0.677 176.550 175.900 -0.045 0.000 1.035 47 Y CA -0.738 57.349 58.100 -0.020 0.000 1.165 47 Y CB 0.971 39.430 38.460 -0.003 0.000 1.181 47 Y HN 0.018 nan 8.280 nan 0.000 0.494 48 V N 1.193 121.146 119.914 0.066 0.000 3.040 48 V HA 0.819 4.935 4.120 -0.007 0.000 0.312 48 V C -0.962 175.164 176.094 0.053 0.000 1.115 48 V CA -1.143 61.156 62.300 -0.001 0.000 0.998 48 V CB 1.719 33.497 31.823 -0.076 0.000 1.042 48 V HN 0.333 nan 8.190 nan 0.000 0.433 49 V N 4.350 124.270 119.914 0.011 0.000 2.427 49 V HA 0.624 4.740 4.120 -0.007 0.000 0.286 49 V C -0.360 175.764 176.094 0.049 0.000 1.034 49 V CA -0.244 62.059 62.300 0.006 0.000 0.893 49 V CB 0.828 32.630 31.823 -0.036 0.000 0.982 49 V HN 1.132 nan 8.190 nan 0.000 0.452 50 Y N 2.049 122.294 120.300 -0.092 0.000 2.609 50 Y HA 0.781 5.325 4.550 -0.009 0.000 0.342 50 Y C -0.616 175.244 175.900 -0.066 0.000 1.058 50 Y CA -1.176 56.885 58.100 -0.066 0.000 1.055 50 Y CB 1.761 40.184 38.460 -0.061 0.000 1.292 50 Y HN 0.583 nan 8.280 nan 0.000 0.476 51 Q N 2.655 122.461 119.800 0.011 0.000 2.356 51 Q HA 0.848 5.184 4.340 -0.007 0.000 0.270 51 Q C -2.066 174.028 176.000 0.156 0.000 1.058 51 Q CA -1.027 54.746 55.803 -0.049 0.000 0.802 51 Q CB 2.252 31.003 28.738 0.020 0.000 1.303 51 Q HN 1.205 nan 8.270 nan 0.000 0.444 52 A N 3.366 126.252 122.820 0.110 0.000 2.517 52 A HA 0.586 4.902 4.320 -0.007 0.000 0.297 52 A C -1.375 176.271 177.584 0.103 0.000 1.050 52 A CA -0.686 51.454 52.037 0.171 0.000 0.694 52 A CB 1.769 20.951 19.000 0.303 0.000 1.277 52 A HN 0.844 nan 8.150 nan 0.000 0.400 53 E N 0.447 120.613 120.200 -0.056 0.000 2.264 53 E HA 0.285 4.630 4.350 -0.007 0.000 0.260 53 E C -0.455 175.811 176.600 -0.557 0.000 0.961 53 E CA -1.007 55.179 56.400 -0.356 0.000 0.834 53 E CB 1.404 31.003 29.700 -0.169 0.000 1.230 53 E HN 0.739 nan 8.360 nan 0.000 0.412 54 N N 1.450 119.628 118.700 -0.869 0.000 2.412 54 N HA -0.094 4.642 4.740 -0.007 0.000 0.258 54 N C -0.851 174.563 175.510 -0.160 0.000 1.236 54 N CA 0.344 53.125 53.050 -0.448 0.000 0.882 54 N CB 0.222 38.588 38.487 -0.203 0.000 1.066 54 N HN 0.380 nan 8.380 nan 0.000 0.465 55 D N 0.940 121.298 120.400 -0.070 0.000 2.701 55 D HA -0.207 4.429 4.640 -0.007 0.000 0.235 55 D C -0.874 175.402 176.300 -0.040 0.000 1.155 55 D CA 1.231 55.210 54.000 -0.035 0.000 0.649 55 D CB -0.654 40.135 40.800 -0.019 0.000 1.050 55 D HN 0.603 nan 8.370 nan 0.000 0.425 56 K N -0.123 120.246 120.400 -0.052 0.000 2.508 56 K HA 0.275 4.591 4.320 -0.007 0.000 0.260 56 K C 0.132 176.692 176.600 -0.066 0.000 0.949 56 K CA -1.002 55.261 56.287 -0.040 0.000 0.834 56 K CB 2.204 34.694 32.500 -0.017 0.000 1.365 56 K HN 0.094 nan 8.250 nan 0.000 0.437 57 E N 0.803 120.945 120.200 -0.096 0.000 2.398 57 E HA 0.196 4.542 4.350 -0.007 0.000 0.263 57 E C -0.002 176.412 176.600 -0.309 0.000 1.046 57 E CA -0.535 55.754 56.400 -0.185 0.000 0.908 57 E CB 0.651 30.258 29.700 -0.155 0.000 0.963 57 E HN 0.630 nan 8.360 nan 0.000 0.431 58 G N 1.236 109.868 108.800 -0.280 0.000 2.588 58 G HA2 0.375 4.331 3.960 -0.007 0.000 0.281 58 G HA3 0.375 4.331 3.960 -0.007 0.000 0.281 58 G C -1.353 173.209 174.900 -0.564 0.000 1.236 58 G CA -0.618 44.345 45.100 -0.229 0.000 0.969 58 G HN 0.549 nan 8.290 nan 0.000 0.504 59 Y N -1.119 119.251 120.300 0.118 0.000 2.386 59 Y HA 0.337 4.884 4.550 -0.006 0.000 0.334 59 Y C 0.227 176.177 175.900 0.084 0.000 1.002 59 Y CA -0.838 57.314 58.100 0.086 0.000 1.068 59 Y CB 1.963 40.461 38.460 0.063 0.000 1.203 59 Y HN 0.251 nan 8.280 nan 0.000 0.443 60 L N 4.332 125.651 121.223 0.160 0.000 2.455 60 L HA 0.099 4.434 4.340 -0.007 0.000 0.272 60 L C 0.794 177.676 176.870 0.019 0.000 1.174 60 L CA 0.079 54.927 54.840 0.014 0.000 0.869 60 L CB 0.499 42.441 42.059 -0.194 0.000 1.130 60 L HN 0.810 nan 8.230 nan 0.000 0.474 61 M N 1.277 120.868 119.600 -0.016 0.000 2.691 61 M HA 0.199 4.675 4.480 -0.007 0.000 0.261 61 M C 0.453 176.769 176.300 0.026 0.000 1.227 61 M CA 0.882 56.201 55.300 0.031 0.000 1.197 61 M CB 0.054 32.667 32.600 0.023 0.000 1.294 61 M HN 0.614 nan 8.290 nan 0.000 0.508 62 E N 0.430 120.545 120.200 -0.142 0.000 2.335 62 E HA 0.457 4.802 4.350 -0.007 0.000 0.280 62 E C -1.727 174.685 176.600 -0.313 0.000 0.918 62 E CA -0.269 56.067 56.400 -0.106 0.000 0.765 62 E CB 2.635 32.357 29.700 0.036 0.000 1.218 62 E HN 0.138 nan 8.360 nan 0.000 0.425 63 I N 4.187 124.550 120.570 -0.346 0.000 2.354 63 I HA 0.296 4.462 4.170 -0.007 0.000 0.292 63 I C 0.268 176.396 176.117 0.018 0.000 0.989 63 I CA -0.969 60.214 61.300 -0.195 0.000 1.188 63 I CB 1.241 39.113 38.000 -0.214 0.000 1.342 63 I HN 0.263 nan 8.210 nan 0.000 0.457 64 K N 4.774 125.191 120.400 0.028 0.000 2.219 64 K HA 0.126 4.442 4.320 -0.007 0.000 0.258 64 K C 0.029 176.642 176.600 0.022 0.000 1.008 64 K CA -0.333 55.974 56.287 0.033 0.000 0.928 64 K CB 0.654 33.171 32.500 0.028 0.000 0.983 64 K HN 0.568 nan 8.250 nan 0.000 0.484 65 E N 1.773 121.976 120.200 0.006 0.000 2.465 65 E HA -0.076 4.269 4.350 -0.007 0.000 0.260 65 E C -0.584 175.999 176.600 -0.029 0.000 0.980 65 E CA 0.089 56.490 56.400 0.000 0.000 0.927 65 E CB 0.516 30.213 29.700 -0.005 0.000 0.934 65 E HN 0.190 nan 8.360 nan 0.000 0.459 66 R N 2.129 122.625 120.500 -0.007 0.000 2.390 66 R HA 0.069 4.404 4.340 -0.007 0.000 0.291 66 R C 1.378 177.665 176.300 -0.023 0.000 1.070 66 R CA 0.367 56.459 56.100 -0.014 0.000 1.014 66 R CB 0.770 31.082 30.300 0.020 0.000 1.007 66 R HN 0.699 nan 8.270 nan 0.000 0.466 67 T N -1.039 113.490 114.554 -0.041 0.000 2.942 67 T HA -0.059 4.287 4.350 -0.007 0.000 0.265 67 T C 0.485 175.191 174.700 0.011 0.000 1.062 67 T CA 0.720 62.805 62.100 -0.024 0.000 1.139 67 T CB -0.258 68.585 68.868 -0.041 0.000 0.883 67 T HN 0.753 nan 8.240 nan 0.000 0.468 68 N N -0.556 118.158 118.700 0.024 0.000 3.116 68 N HA 0.453 5.189 4.740 -0.007 0.000 0.244 68 N C -1.831 173.704 175.510 0.042 0.000 1.485 68 N CA -1.030 52.045 53.050 0.042 0.000 0.884 68 N CB 1.485 40.010 38.487 0.063 0.000 1.415 68 N HN 0.359 nan 8.380 nan 0.000 0.524 69 E N 0.263 120.488 120.200 0.041 0.000 2.343 69 E HA 0.377 4.723 4.350 -0.007 0.000 0.288 69 E C -1.620 174.988 176.600 0.013 0.000 0.907 69 E CA -0.563 55.854 56.400 0.029 0.000 0.792 69 E CB 1.266 30.984 29.700 0.031 0.000 1.275 69 E HN 0.579 nan 8.360 nan 0.000 0.402 70 L N 4.815 126.025 121.223 -0.022 0.000 2.360 70 L HA 0.392 4.728 4.340 -0.007 0.000 0.271 70 L C 0.724 177.556 176.870 -0.062 0.000 1.057 70 L CA -0.616 54.175 54.840 -0.082 0.000 0.803 70 L CB 0.835 42.772 42.059 -0.204 0.000 1.207 70 L HN 0.689 nan 8.230 nan 0.000 0.445 71 I N 0.560 121.090 120.570 -0.067 0.000 2.556 71 I HA 0.095 4.261 4.170 -0.007 0.000 0.251 71 I C 0.646 176.735 176.117 -0.048 0.000 1.105 71 I CA 0.822 62.101 61.300 -0.035 0.000 1.436 71 I CB 0.101 38.092 38.000 -0.015 0.000 1.139 71 I HN 0.474 nan 8.210 nan 0.000 0.438 72 R N 1.099 121.548 120.500 -0.085 0.000 2.483 72 R HA 0.363 4.699 4.340 -0.007 0.000 0.303 72 R C -2.428 173.787 176.300 -0.141 0.000 0.987 72 R CA -1.671 54.379 56.100 -0.083 0.000 0.881 72 R CB 1.451 31.720 30.300 -0.052 0.000 1.177 72 R HN -0.056 nan 8.270 nan 0.000 0.451 73 P HA 0.090 nan 4.420 nan 0.000 0.271 73 P C -2.571 174.669 177.300 -0.099 0.000 1.233 73 P CA -1.432 61.601 63.100 -0.113 0.000 0.789 73 P CB 0.185 31.801 31.700 -0.139 0.000 0.951 74 P HA 0.313 nan 4.420 nan 0.000 0.273 74 P C -0.369 176.925 177.300 -0.010 0.000 1.428 74 P CA 0.412 63.510 63.100 -0.004 0.000 0.995 74 P CB 0.080 31.831 31.700 0.085 0.000 1.286 75 I N 3.888 124.444 120.570 -0.024 0.000 2.994 75 I HA 0.577 4.743 4.170 -0.007 0.000 0.306 75 I C -0.764 175.362 176.117 0.014 0.000 1.195 75 I CA -0.907 60.389 61.300 -0.006 0.000 1.001 75 I CB 2.442 40.420 38.000 -0.036 0.000 1.244 75 I HN 0.411 nan 8.210 nan 0.000 0.437 76 C N 2.647 121.974 119.300 0.043 0.000 3.213 76 C HA 0.620 5.076 4.460 -0.007 0.000 0.319 76 C C -0.345 174.698 174.990 0.088 0.000 1.386 76 C CA -0.665 58.387 59.018 0.057 0.000 1.494 76 C CB 1.486 29.263 27.740 0.061 0.000 1.905 76 C HN 0.919 nan 8.230 nan 0.000 0.456 77 N N -0.148 118.603 118.700 0.085 0.000 2.727 77 N HA -0.128 4.608 4.740 -0.007 0.000 0.251 77 N C -0.653 174.936 175.510 0.131 0.000 1.040 77 N CA 0.843 53.959 53.050 0.109 0.000 0.712 77 N CB -1.169 37.438 38.487 0.200 0.000 0.912 77 N HN 0.809 nan 8.380 nan 0.000 0.545 78 V N 0.566 120.541 119.914 0.101 0.000 2.407 78 V HA 0.164 4.279 4.120 -0.007 0.000 0.278 78 V C 1.369 177.531 176.094 0.114 0.000 1.037 78 V CA -0.433 61.931 62.300 0.106 0.000 0.900 78 V CB 1.817 33.699 31.823 0.097 0.000 0.983 78 V HN 0.177 nan 8.190 nan 0.000 0.459 79 D N 2.614 123.086 120.400 0.121 0.000 2.216 79 D HA 0.066 4.702 4.640 -0.007 0.000 0.208 79 D C 0.492 176.865 176.300 0.121 0.000 0.960 79 D CA 0.898 54.970 54.000 0.120 0.000 0.861 79 D CB 0.736 41.615 40.800 0.131 0.000 0.985 79 D HN 0.613 nan 8.370 nan 0.000 0.493 80 Q N -0.591 119.281 119.800 0.121 0.000 2.416 80 Q HA 0.666 5.002 4.340 -0.007 0.000 0.281 80 Q C -1.512 174.541 176.000 0.088 0.000 1.067 80 Q CA -0.729 55.137 55.803 0.105 0.000 0.809 80 Q CB 3.221 32.025 28.738 0.111 0.000 1.418 80 Q HN -0.011 nan 8.270 nan 0.000 0.411 81 A N 1.356 124.208 122.820 0.052 0.000 2.335 81 A HA 0.619 4.935 4.320 -0.007 0.000 0.304 81 A C -0.875 176.633 177.584 -0.127 0.000 1.118 81 A CA -0.545 51.501 52.037 0.016 0.000 0.757 81 A CB 1.097 20.164 19.000 0.112 0.000 1.188 81 A HN 0.418 nan 8.150 nan 0.000 0.460 82 V N 4.217 123.936 119.914 -0.325 0.000 2.389 82 V HA 0.215 4.331 4.120 -0.007 0.000 0.264 82 V C -0.059 175.802 176.094 -0.388 0.000 1.049 82 V CA 0.058 62.076 62.300 -0.470 0.000 0.932 82 V CB 0.500 31.743 31.823 -0.968 0.000 1.011 82 V HN 0.705 nan 8.190 nan 0.000 0.475 83 L N 6.253 127.320 121.223 -0.261 0.000 2.257 83 L HA 0.501 4.837 4.340 -0.007 0.000 0.290 83 L C -0.407 176.246 176.870 -0.361 0.000 1.044 83 L CA -0.446 54.199 54.840 -0.325 0.000 0.810 83 L CB 1.437 43.415 42.059 -0.135 0.000 1.193 83 L HN 0.355 nan 8.230 nan 0.000 0.425 84 V N 4.172 123.723 119.914 -0.605 0.000 2.398 84 V HA 0.505 4.621 4.120 -0.007 0.000 0.286 84 V C -0.331 175.271 176.094 -0.821 0.000 1.026 84 V CA -0.369 61.673 62.300 -0.429 0.000 0.868 84 V CB 1.290 33.018 31.823 -0.159 0.000 0.982 84 V HN 0.397 nan 8.190 nan 0.000 0.443 85 F N 1.380 121.309 119.950 -0.036 0.000 2.620 85 F HA 0.676 5.199 4.527 -0.007 0.000 0.320 85 F C 0.477 176.311 175.800 0.055 0.000 1.069 85 F CA -0.757 57.261 58.000 0.030 0.000 0.953 85 F CB 2.179 41.272 39.000 0.155 0.000 1.322 85 F HN 0.459 nan 8.300 nan 0.000 0.479 86 S N 0.242 116.109 115.700 0.278 0.000 2.565 86 S HA 0.682 5.148 4.470 -0.007 0.000 0.290 86 S C 0.472 175.198 174.600 0.211 0.000 1.150 86 S CA -0.227 58.079 58.200 0.176 0.000 1.058 86 S CB 1.630 64.905 63.200 0.124 0.000 1.032 86 S HN 0.858 nan 8.310 nan 0.000 0.510 87 A N 2.415 125.303 122.820 0.113 0.000 1.929 87 A HA 0.360 4.676 4.320 -0.007 0.000 0.216 87 A C 1.062 178.730 177.584 0.140 0.000 1.176 87 A CA 1.375 53.467 52.037 0.092 0.000 0.628 87 A CB -0.877 18.137 19.000 0.024 0.000 0.816 87 A HN 1.653 nan 8.150 nan 0.000 0.444 88 V N -5.408 114.571 119.914 0.108 0.000 3.181 88 V HA 0.632 4.748 4.120 -0.007 0.000 0.308 88 V C -0.040 176.102 176.094 0.081 0.000 1.214 88 V CA -0.387 61.969 62.300 0.094 0.000 1.053 88 V CB 1.248 33.112 31.823 0.068 0.000 1.069 88 V HN 0.501 nan 8.190 nan 0.000 0.441 89 Q N 0.343 120.183 119.800 0.068 0.000 2.460 89 Q HA -0.106 4.229 4.340 -0.007 0.000 0.311 89 Q C -2.346 173.691 176.000 0.061 0.000 1.396 89 Q CA 0.635 56.471 55.803 0.055 0.000 0.838 89 Q CB -0.833 27.931 28.738 0.044 0.000 1.140 89 Q HN 0.860 nan 8.270 nan 0.000 0.415 90 P HA 0.256 nan 4.420 nan 0.000 0.284 90 P C -0.572 176.788 177.300 0.100 0.000 1.287 90 P CA -0.439 62.705 63.100 0.073 0.000 0.824 90 P CB 1.056 32.795 31.700 0.064 0.000 1.180 91 S N 0.185 115.939 115.700 0.090 0.000 2.552 91 S HA 0.044 4.510 4.470 -0.007 0.000 0.289 91 S C 0.267 174.952 174.600 0.142 0.000 1.304 91 S CA -0.149 58.122 58.200 0.118 0.000 1.063 91 S CB -0.654 62.600 63.200 0.090 0.000 0.848 91 S HN 0.388 nan 8.310 nan 0.000 0.499 92 F N 3.140 123.111 119.950 0.035 0.000 2.563 92 F HA 0.243 4.766 4.527 -0.007 0.000 0.363 92 F C 0.674 176.427 175.800 -0.078 0.000 1.123 92 F CA 0.140 58.132 58.000 -0.014 0.000 1.307 92 F CB 0.441 39.438 39.000 -0.006 0.000 1.115 92 F HN 0.422 nan 8.300 nan 0.000 0.592 93 S N 4.042 119.137 115.700 -1.009 0.000 2.707 93 S HA 0.254 4.720 4.470 -0.007 0.000 0.312 93 S C 0.763 174.616 174.600 -1.246 0.000 1.116 93 S CA -0.063 57.638 58.200 -0.832 0.000 1.078 93 S CB 0.749 63.704 63.200 -0.407 0.000 0.997 93 S HN 0.900 nan 8.310 nan 0.000 0.477 94 T N 2.819 116.738 114.554 -1.058 0.000 2.915 94 T HA -0.026 4.320 4.350 -0.007 0.000 0.269 94 T C 2.009 176.488 174.700 -0.368 0.000 1.071 94 T CA 1.081 62.764 62.100 -0.695 0.000 1.132 94 T CB -0.506 68.038 68.868 -0.541 0.000 0.878 94 T HN 0.698 nan 8.240 nan 0.000 0.479 95 A N 1.530 124.072 122.820 -0.462 0.000 1.908 95 A HA 0.071 4.387 4.320 -0.007 0.000 0.218 95 A C 2.303 179.720 177.584 -0.279 0.000 1.181 95 A CA 1.611 53.236 52.037 -0.686 0.000 0.627 95 A CB -0.911 17.817 19.000 -0.454 0.000 0.818 95 A HN 0.464 nan 8.150 nan 0.000 0.445 96 L N -0.925 120.143 121.223 -0.258 0.000 2.072 96 L HA -0.052 4.284 4.340 -0.007 0.000 0.205 96 L C 2.246 179.106 176.870 -0.017 0.000 1.079 96 L CA 1.844 56.645 54.840 -0.064 0.000 0.752 96 L CB -0.635 41.422 42.059 -0.003 0.000 0.906 96 L HN 0.376 nan 8.230 nan 0.000 0.436 97 L N -0.368 120.579 121.223 -0.460 0.000 2.012 97 L HA -0.228 4.108 4.340 -0.007 0.000 0.210 97 L C 2.035 178.846 176.870 -0.098 0.000 1.073 97 L CA 2.017 56.524 54.840 -0.555 0.000 0.748 97 L CB -1.115 40.420 42.059 -0.873 0.000 0.891 97 L HN 0.296 nan 8.230 nan 0.000 0.431 98 D N -0.685 119.721 120.400 0.010 0.000 2.144 98 D HA -0.211 4.425 4.640 -0.007 0.000 0.199 98 D C 2.293 178.732 176.300 0.232 0.000 0.984 98 D CA 1.226 55.352 54.000 0.210 0.000 0.834 98 D CB -0.158 40.911 40.800 0.448 0.000 0.955 98 D HN 0.389 nan 8.370 nan 0.000 0.465 99 R N -0.427 120.190 120.500 0.194 0.000 2.073 99 R HA -0.125 4.211 4.340 -0.007 0.000 0.234 99 R C 2.255 178.485 176.300 -0.118 0.000 1.134 99 R CA 1.034 57.084 56.100 -0.084 0.000 0.952 99 R CB -0.399 29.786 30.300 -0.191 0.000 0.850 99 R HN 0.114 nan 8.270 nan 0.000 0.433 100 F N 0.878 120.799 119.950 -0.049 0.000 2.134 100 F HA -0.155 4.369 4.527 -0.006 0.000 0.299 100 F C 2.196 177.877 175.800 -0.198 0.000 1.097 100 F CA 1.176 59.111 58.000 -0.109 0.000 1.264 100 F CB -0.223 38.793 39.000 0.027 0.000 1.001 100 F HN 0.007 nan 8.300 nan 0.000 0.479 101 L N -0.771 120.466 121.223 0.023 0.000 2.042 101 L HA -0.258 4.078 4.340 -0.007 0.000 0.210 101 L C 2.364 179.156 176.870 -0.130 0.000 1.076 101 L CA 0.892 55.664 54.840 -0.113 0.000 0.749 101 L CB -0.857 41.101 42.059 -0.167 0.000 0.893 101 L HN -0.019 nan 8.230 nan 0.000 0.432 102 V N 0.038 119.864 119.914 -0.146 0.000 2.295 102 V HA -0.304 3.812 4.120 -0.007 0.000 0.246 102 V C 2.389 178.429 176.094 -0.090 0.000 1.049 102 V CA 1.779 63.986 62.300 -0.156 0.000 1.024 102 V CB -0.357 31.322 31.823 -0.239 0.000 0.648 102 V HN 0.334 nan 8.190 nan 0.000 0.447 103 L N -0.668 120.500 121.223 -0.092 0.000 2.046 103 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 103 L C 2.425 179.193 176.870 -0.171 0.000 1.077 103 L CA 1.136 55.923 54.840 -0.088 0.000 0.747 103 L CB -0.594 41.360 42.059 -0.176 0.000 0.896 103 L HN 0.190 nan 8.230 nan 0.000 0.432 104 V N -0.624 119.074 119.914 -0.360 0.000 2.270 104 V HA -0.230 3.886 4.120 -0.007 0.000 0.245 104 V C 2.519 178.604 176.094 -0.014 0.000 1.043 104 V CA 1.613 63.748 62.300 -0.275 0.000 1.014 104 V CB -0.485 31.172 31.823 -0.278 0.000 0.645 104 V HN 0.415 nan 8.190 nan 0.000 0.447 105 E N 0.551 120.747 120.200 -0.006 0.000 2.085 105 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 105 E C 2.250 178.895 176.600 0.076 0.000 0.994 105 E CA 1.616 58.053 56.400 0.061 0.000 0.801 105 E CB -0.445 29.297 29.700 0.069 0.000 0.743 105 E HN 0.576 nan 8.360 nan 0.000 0.453 106 A N 1.180 124.037 122.820 0.063 0.000 2.209 106 A HA -0.080 4.236 4.320 -0.007 0.000 0.212 106 A C 1.536 179.181 177.584 0.102 0.000 1.158 106 A CA 0.655 52.739 52.037 0.079 0.000 0.742 106 A CB -0.154 18.887 19.000 0.068 0.000 0.790 106 A HN 0.097 nan 8.150 nan 0.000 0.472 107 N N -0.210 118.570 118.700 0.132 0.000 2.214 107 N HA 0.045 4.781 4.740 -0.007 0.000 0.214 107 N C -0.689 174.901 175.510 0.132 0.000 1.132 107 N CA 0.341 53.487 53.050 0.160 0.000 0.856 107 N CB 0.445 39.098 38.487 0.277 0.000 1.020 107 N HN 0.279 nan 8.380 nan 0.000 0.509 108 D N 0.707 121.172 120.400 0.108 0.000 2.835 108 D HA -0.139 4.497 4.640 -0.007 0.000 0.230 108 D C -0.746 175.617 176.300 0.104 0.000 1.130 108 D CA 0.643 54.697 54.000 0.091 0.000 0.738 108 D CB -1.309 39.533 40.800 0.071 0.000 1.090 108 D HN 0.370 nan 8.370 nan 0.000 0.433 109 I N 0.356 120.999 120.570 0.123 0.000 2.603 109 I HA 0.233 4.399 4.170 -0.007 0.000 0.300 109 I C 0.629 176.817 176.117 0.118 0.000 1.017 109 I CA -0.904 60.475 61.300 0.132 0.000 1.098 109 I CB 1.902 40.014 38.000 0.186 0.000 1.279 109 I HN -0.115 nan 8.210 nan 0.000 0.437 110 Q N 6.758 126.629 119.800 0.117 0.000 2.314 110 Q HA 0.335 4.670 4.340 -0.007 0.000 0.257 110 Q C -2.422 173.644 176.000 0.110 0.000 0.975 110 Q CA -1.665 54.214 55.803 0.128 0.000 0.933 110 Q CB 1.082 29.894 28.738 0.123 0.000 1.195 110 Q HN 0.220 nan 8.270 nan 0.000 0.426 111 P HA 0.184 nan 4.420 nan 0.000 0.275 111 P C -0.869 176.457 177.300 0.044 0.000 1.227 111 P CA 0.203 63.317 63.100 0.023 0.000 0.781 111 P CB 0.748 32.382 31.700 -0.110 0.000 0.906 112 I N 3.168 123.709 120.570 -0.049 0.000 2.498 112 I HA 0.415 4.580 4.170 -0.007 0.000 0.290 112 I C -0.016 176.053 176.117 -0.082 0.000 1.032 112 I CA -0.841 60.419 61.300 -0.066 0.000 1.073 112 I CB 1.766 39.675 38.000 -0.152 0.000 1.251 112 I HN 0.106 nan 8.210 nan 0.000 0.426 113 I N 5.002 125.539 120.570 -0.056 0.000 2.377 113 I HA 0.373 4.538 4.170 -0.007 0.000 0.293 113 I C -0.718 175.417 176.117 0.030 0.000 0.987 113 I CA -0.444 60.832 61.300 -0.041 0.000 1.185 113 I CB 1.816 39.748 38.000 -0.112 0.000 1.341 113 I HN 0.487 nan 8.210 nan 0.000 0.455 114 C N 7.392 126.728 119.300 0.060 0.000 2.364 114 C HA 0.575 5.031 4.460 -0.007 0.000 0.324 114 C C -0.119 174.923 174.990 0.087 0.000 1.234 114 C CA -0.489 58.583 59.018 0.090 0.000 1.417 114 C CB 0.296 28.076 27.740 0.066 0.000 2.101 114 C HN 0.561 nan 8.230 nan 0.000 0.466 115 I N 4.403 125.000 120.570 0.044 0.000 2.355 115 I HA 0.371 4.537 4.170 -0.007 0.000 0.288 115 I C 0.575 176.705 176.117 0.022 0.000 0.999 115 I CA 0.315 61.620 61.300 0.007 0.000 1.163 115 I CB 1.734 39.633 38.000 -0.168 0.000 1.316 115 I HN 0.544 nan 8.210 nan 0.000 0.454 116 T N 4.035 118.615 114.554 0.044 0.000 2.844 116 T HA 0.384 4.730 4.350 -0.007 0.000 0.274 116 T C 0.290 175.012 174.700 0.037 0.000 0.991 116 T CA -0.419 61.704 62.100 0.039 0.000 0.983 116 T CB 0.759 69.652 68.868 0.041 0.000 1.310 116 T HN 0.694 nan 8.240 nan 0.000 0.596 117 K N 0.482 120.901 120.400 0.032 0.000 3.209 117 K HA -0.154 4.162 4.320 -0.007 0.000 0.289 117 K C 1.312 177.928 176.600 0.027 0.000 1.191 117 K CA 0.383 56.688 56.287 0.031 0.000 0.851 117 K CB -1.129 31.395 32.500 0.040 0.000 1.242 117 K HN 0.466 nan 8.250 nan 0.000 0.480 118 M N 0.864 120.476 119.600 0.020 0.000 2.202 118 M HA -0.154 4.321 4.480 -0.007 0.000 0.262 118 M C 1.900 178.210 176.300 0.016 0.000 1.063 118 M CA 2.038 57.347 55.300 0.015 0.000 1.097 118 M CB -0.831 31.776 32.600 0.012 0.000 1.382 118 M HN 0.330 nan 8.290 nan 0.000 0.413 119 D N 0.028 120.437 120.400 0.017 0.000 2.263 119 D HA -0.170 4.466 4.640 -0.007 0.000 0.208 119 D C 1.808 178.118 176.300 0.016 0.000 0.971 119 D CA 0.957 54.965 54.000 0.015 0.000 0.867 119 D CB -0.675 40.133 40.800 0.013 0.000 0.929 119 D HN 0.381 nan 8.370 nan 0.000 0.492 120 L N 0.186 121.420 121.223 0.019 0.000 2.599 120 L HA 0.193 4.529 4.340 -0.007 0.000 0.230 120 L C 0.916 177.800 176.870 0.022 0.000 1.141 120 L CA -0.095 54.757 54.840 0.021 0.000 0.877 120 L CB -0.106 41.968 42.059 0.025 0.000 1.009 120 L HN -0.114 nan 8.230 nan 0.000 0.447 121 I N 0.312 120.895 120.570 0.022 0.000 2.396 121 I HA -0.017 4.148 4.170 -0.007 0.000 0.289 121 I C 1.181 177.308 176.117 0.017 0.000 1.056 121 I CA 0.132 61.445 61.300 0.022 0.000 1.365 121 I CB 1.289 39.301 38.000 0.020 0.000 1.407 121 I HN -0.017 nan 8.210 nan 0.000 0.509 122 E N 3.902 124.112 120.200 0.017 0.000 2.330 122 E HA 0.011 4.357 4.350 -0.007 0.000 0.200 122 E C 0.361 176.968 176.600 0.012 0.000 0.922 122 E CA 0.288 56.696 56.400 0.014 0.000 0.935 122 E CB 0.328 30.036 29.700 0.014 0.000 0.917 122 E HN 0.523 nan 8.360 nan 0.000 0.491 123 D N 0.714 121.122 120.400 0.015 0.000 2.348 123 D HA -0.029 4.607 4.640 -0.007 0.000 0.253 123 D C 0.491 176.797 176.300 0.010 0.000 1.161 123 D CA 0.029 54.037 54.000 0.013 0.000 0.876 123 D CB 1.495 42.304 40.800 0.016 0.000 1.160 123 D HN 0.021 nan 8.370 nan 0.000 0.459 124 Q N 2.613 122.417 119.800 0.006 0.000 2.167 124 Q HA -0.138 4.198 4.340 -0.007 0.000 0.202 124 Q C 0.873 176.873 176.000 -0.001 0.000 0.970 124 Q CA 1.537 57.341 55.803 0.003 0.000 0.855 124 Q CB 0.114 28.853 28.738 0.001 0.000 0.911 124 Q HN 0.481 nan 8.270 nan 0.000 0.438 125 D N -1.221 119.179 120.400 0.000 0.000 2.178 125 D HA -0.101 4.535 4.640 -0.007 0.000 0.202 125 D C 1.494 177.791 176.300 -0.004 0.000 0.974 125 D CA 1.528 55.526 54.000 -0.004 0.000 0.841 125 D CB -0.179 40.621 40.800 -0.000 0.000 0.953 125 D HN 0.273 nan 8.370 nan 0.000 0.478 126 T N 0.386 114.945 114.554 0.008 0.000 2.737 126 T HA -0.154 4.192 4.350 -0.007 0.000 0.265 126 T C 1.807 176.512 174.700 0.009 0.000 1.038 126 T CA 1.376 63.487 62.100 0.019 0.000 1.144 126 T CB -0.102 68.786 68.868 0.032 0.000 0.866 126 T HN 0.132 nan 8.240 nan 0.000 0.434 127 E N 1.475 121.678 120.200 0.004 0.000 2.058 127 E HA -0.180 4.166 4.350 -0.007 0.000 0.194 127 E C 1.778 178.367 176.600 -0.017 0.000 0.997 127 E CA 1.542 57.941 56.400 -0.003 0.000 0.801 127 E CB -0.277 29.422 29.700 -0.001 0.000 0.746 127 E HN 0.343 nan 8.360 nan 0.000 0.450 128 D N -0.690 119.696 120.400 -0.023 0.000 2.144 128 D HA -0.112 4.524 4.640 -0.007 0.000 0.200 128 D C 1.873 178.129 176.300 -0.074 0.000 0.978 128 D CA 1.716 55.693 54.000 -0.038 0.000 0.833 128 D CB -0.567 40.213 40.800 -0.033 0.000 0.961 128 D HN 0.242 nan 8.370 nan 0.000 0.470 129 T N 1.478 115.978 114.554 -0.091 0.000 2.746 129 T HA -0.087 4.259 4.350 -0.007 0.000 0.267 129 T C 1.986 176.553 174.700 -0.221 0.000 1.039 129 T CA 0.481 62.462 62.100 -0.198 0.000 1.142 129 T CB 0.047 68.833 68.868 -0.136 0.000 0.866 129 T HN 0.089 nan 8.240 nan 0.000 0.444 130 I N 1.367 121.903 120.570 -0.057 0.000 2.252 130 I HA -0.079 4.087 4.170 -0.007 0.000 0.245 130 I C 2.603 178.706 176.117 -0.023 0.000 1.102 130 I CA 1.182 62.478 61.300 -0.006 0.000 1.385 130 I CB -1.169 36.811 38.000 -0.032 0.000 1.064 130 I HN 0.258 nan 8.210 nan 0.000 0.414 131 Q N 0.694 120.475 119.800 -0.032 0.000 2.124 131 Q HA -0.123 4.213 4.340 -0.007 0.000 0.202 131 Q C 2.406 178.409 176.000 0.004 0.000 0.977 131 Q CA 1.786 57.581 55.803 -0.013 0.000 0.850 131 Q CB -0.373 28.357 28.738 -0.014 0.000 0.901 131 Q HN 0.535 nan 8.270 nan 0.000 0.429 132 A N -0.099 122.697 122.820 -0.039 0.000 1.898 132 A HA -0.169 4.147 4.320 -0.007 0.000 0.216 132 A C 1.950 179.588 177.584 0.090 0.000 1.181 132 A CA 1.050 53.071 52.037 -0.028 0.000 0.620 132 A CB -0.942 17.983 19.000 -0.125 0.000 0.819 132 A HN 0.407 nan 8.150 nan 0.000 0.442 133 Y N -0.220 120.152 120.300 0.121 0.000 2.145 133 Y HA -0.208 4.337 4.550 -0.007 0.000 0.286 133 Y C 3.000 179.059 175.900 0.265 0.000 1.145 133 Y CA 0.633 58.874 58.100 0.234 0.000 1.148 133 Y CB -0.227 38.356 38.460 0.204 0.000 0.981 133 Y HN 0.383 nan 8.280 nan 0.000 0.507 134 A N 0.060 123.032 122.820 0.253 0.000 1.908 134 A HA -0.266 4.050 4.320 -0.007 0.000 0.218 134 A C 1.956 179.646 177.584 0.177 0.000 1.181 134 A CA 2.046 54.176 52.037 0.155 0.000 0.627 134 A CB -0.578 18.441 19.000 0.031 0.000 0.818 134 A HN 0.380 nan 8.150 nan 0.000 0.445 135 E N 0.482 120.766 120.200 0.140 0.000 2.106 135 E HA -0.139 4.207 4.350 -0.007 0.000 0.192 135 E C 1.412 178.088 176.600 0.127 0.000 0.984 135 E CA 1.335 57.797 56.400 0.103 0.000 0.806 135 E CB -0.300 29.436 29.700 0.062 0.000 0.750 135 E HN 0.552 nan 8.360 nan 0.000 0.458 136 D N -0.748 119.761 120.400 0.182 0.000 2.104 136 D HA -0.188 4.448 4.640 -0.007 0.000 0.194 136 D C 1.720 178.049 176.300 0.047 0.000 0.994 136 D CA 1.181 55.251 54.000 0.117 0.000 0.830 136 D CB -0.412 40.514 40.800 0.210 0.000 0.959 136 D HN 0.345 nan 8.370 nan 0.000 0.452 137 Y N 0.833 121.256 120.300 0.205 0.000 2.314 137 Y HA 0.025 4.571 4.550 -0.007 0.000 0.293 137 Y C 2.509 178.519 175.900 0.183 0.000 1.129 137 Y CA 0.669 58.909 58.100 0.232 0.000 1.201 137 Y CB 0.009 38.600 38.460 0.218 0.000 0.999 137 Y HN -0.122 nan 8.280 nan 0.000 0.541 138 R N 0.065 120.703 120.500 0.230 0.000 2.081 138 R HA -0.164 4.172 4.340 -0.007 0.000 0.235 138 R C 1.665 177.998 176.300 0.055 0.000 1.131 138 R CA 1.458 57.624 56.100 0.110 0.000 0.960 138 R CB -0.355 29.980 30.300 0.057 0.000 0.856 138 R HN 0.365 nan 8.270 nan 0.000 0.436 139 N N 0.851 119.577 118.700 0.043 0.000 2.309 139 N HA -0.097 4.639 4.740 -0.007 0.000 0.182 139 N C 1.765 177.256 175.510 -0.032 0.000 1.018 139 N CA 1.030 54.079 53.050 -0.002 0.000 0.876 139 N CB -0.087 38.395 38.487 -0.008 0.000 0.972 139 N HN 0.258 nan 8.380 nan 0.000 0.434 140 I N -0.429 120.125 120.570 -0.027 0.000 2.493 140 I HA -0.082 4.083 4.170 -0.007 0.000 0.254 140 I C 1.452 177.464 176.117 -0.175 0.000 1.160 140 I CA 1.069 62.324 61.300 -0.075 0.000 1.445 140 I CB -0.058 37.940 38.000 -0.004 0.000 1.086 140 I HN 0.252 nan 8.210 nan 0.000 0.433 141 G N -0.942 107.772 108.800 -0.145 0.000 2.227 141 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.168 141 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.168 141 G C -0.005 174.780 174.900 -0.192 0.000 1.006 141 G CA -0.730 44.263 45.100 -0.179 0.000 0.684 141 G HN 0.209 nan 8.290 nan 0.000 0.489 142 Y N 1.631 121.965 120.300 0.057 0.000 2.336 142 Y HA 0.436 4.982 4.550 -0.008 0.000 0.331 142 Y C 0.682 176.570 175.900 -0.021 0.000 1.211 142 Y CA -0.483 57.641 58.100 0.040 0.000 1.346 142 Y CB 0.651 39.162 38.460 0.085 0.000 1.271 142 Y HN -0.005 nan 8.280 nan 0.000 0.538 143 D N 1.941 122.403 120.400 0.103 0.000 2.351 143 D HA 0.270 4.906 4.640 -0.007 0.000 0.251 143 D C -0.966 175.179 176.300 -0.258 0.000 1.137 143 D CA 0.257 54.183 54.000 -0.124 0.000 0.879 143 D CB 1.447 42.197 40.800 -0.083 0.000 1.181 143 D HN 0.147 nan 8.370 nan 0.000 0.448 144 V N 3.820 123.456 119.914 -0.464 0.000 2.525 144 V HA 0.265 4.380 4.120 -0.007 0.000 0.299 144 V C -1.010 174.770 176.094 -0.522 0.000 1.034 144 V CA -0.836 61.256 62.300 -0.348 0.000 0.863 144 V CB 1.056 32.815 31.823 -0.106 0.000 0.999 144 V HN 0.371 nan 8.190 nan 0.000 0.423 145 Y N 4.662 124.963 120.300 0.002 0.000 2.328 145 Y HA 0.651 5.200 4.550 -0.003 0.000 0.336 145 Y C -0.021 175.873 175.900 -0.011 0.000 0.960 145 Y CA -0.796 57.306 58.100 0.004 0.000 1.134 145 Y CB 1.789 40.251 38.460 0.004 0.000 1.166 145 Y HN 0.433 nan 8.280 nan 0.000 0.464 146 L N 4.696 125.995 121.223 0.126 0.000 2.272 146 L HA 0.617 4.953 4.340 -0.007 0.000 0.289 146 L C -0.061 176.850 176.870 0.068 0.000 1.032 146 L CA -0.508 54.366 54.840 0.057 0.000 0.810 146 L CB 1.300 43.370 42.059 0.018 0.000 1.205 146 L HN 0.710 nan 8.230 nan 0.000 0.422 147 T N -1.056 113.529 114.554 0.052 0.000 2.906 147 T HA 0.533 4.879 4.350 -0.007 0.000 0.295 147 T C -0.216 174.502 174.700 0.030 0.000 1.075 147 T CA -0.725 61.401 62.100 0.044 0.000 1.005 147 T CB 1.894 70.791 68.868 0.048 0.000 1.136 147 T HN 0.324 nan 8.240 nan 0.000 0.498 148 S N 1.345 117.059 115.700 0.024 0.000 2.610 148 S HA 0.401 4.866 4.470 -0.007 0.000 0.273 148 S C 1.610 176.221 174.600 0.018 0.000 1.274 148 S CA -0.468 57.743 58.200 0.019 0.000 1.023 148 S CB 1.256 64.465 63.200 0.015 0.000 0.962 148 S HN 0.908 nan 8.310 nan 0.000 0.523 149 S N 2.883 118.593 115.700 0.017 0.000 2.426 149 S HA -0.191 4.275 4.470 -0.007 0.000 0.220 149 S C 1.300 175.906 174.600 0.009 0.000 1.040 149 S CA 0.913 59.122 58.200 0.014 0.000 1.094 149 S CB -0.582 62.625 63.200 0.013 0.000 1.072 149 S HN 0.745 nan 8.310 nan 0.000 0.415 150 K N 1.960 122.364 120.400 0.006 0.000 3.319 150 K HA -0.013 4.303 4.320 -0.007 0.000 0.296 150 K C 0.143 176.745 176.600 0.002 0.000 0.916 150 K CA 0.762 57.051 56.287 0.003 0.000 1.103 150 K CB -0.348 32.153 32.500 0.001 0.000 1.142 150 K HN 0.550 nan 8.250 nan 0.000 0.416 151 D N -1.709 118.693 120.400 0.004 0.000 2.278 151 D HA -0.155 4.481 4.640 -0.007 0.000 0.228 151 D C 1.344 177.646 176.300 0.003 0.000 1.364 151 D CA -0.114 53.888 54.000 0.003 0.000 1.345 151 D CB 0.008 40.811 40.800 0.006 0.000 1.961 151 D HN 0.136 nan 8.370 nan 0.000 0.396 152 Q N 1.677 121.483 119.800 0.009 0.000 2.248 152 Q HA -0.206 4.130 4.340 -0.007 0.000 0.208 152 Q C 1.395 177.403 176.000 0.014 0.000 0.984 152 Q CA 2.489 58.300 55.803 0.014 0.000 0.875 152 Q CB -0.690 28.065 28.738 0.029 0.000 0.910 152 Q HN 0.590 nan 8.270 nan 0.000 0.433 153 D N -0.800 119.605 120.400 0.008 0.000 2.203 153 D HA -0.214 4.422 4.640 -0.007 0.000 0.199 153 D C 1.204 177.505 176.300 0.001 0.000 0.997 153 D CA 1.760 55.761 54.000 0.001 0.000 0.863 153 D CB -0.121 40.675 40.800 -0.006 0.000 0.928 153 D HN 0.365 nan 8.370 nan 0.000 0.458 154 S N -0.092 115.607 115.700 -0.002 0.000 2.428 154 S HA -0.017 4.449 4.470 -0.007 0.000 0.230 154 S C 1.126 175.720 174.600 -0.011 0.000 1.014 154 S CA 0.342 58.538 58.200 -0.007 0.000 0.957 154 S CB -0.130 63.062 63.200 -0.014 0.000 0.784 154 S HN 0.361 nan 8.310 nan 0.000 0.499 155 L N -0.252 120.964 121.223 -0.011 0.000 4.040 155 L HA -0.294 4.042 4.340 -0.007 0.000 0.410 155 L C 1.549 178.354 176.870 -0.108 0.000 1.187 155 L CA 0.526 55.349 54.840 -0.028 0.000 0.956 155 L CB -2.113 39.970 42.059 0.040 0.000 2.022 155 L HN 0.276 nan 8.230 nan 0.000 0.897 156 A N -1.017 121.746 122.820 -0.095 0.000 1.903 156 A HA -0.243 4.073 4.320 -0.007 0.000 0.219 156 A C 1.886 179.358 177.584 -0.187 0.000 1.191 156 A CA 2.266 54.235 52.037 -0.114 0.000 0.638 156 A CB -0.269 18.687 19.000 -0.073 0.000 0.823 156 A HN 0.599 nan 8.150 nan 0.000 0.451 157 D N -0.861 119.383 120.400 -0.261 0.000 2.333 157 D HA 0.034 4.669 4.640 -0.007 0.000 0.208 157 D C 1.745 177.677 176.300 -0.614 0.000 0.984 157 D CA 0.360 54.096 54.000 -0.440 0.000 0.873 157 D CB 0.023 40.498 40.800 -0.542 0.000 0.935 157 D HN 0.350 nan 8.370 nan 0.000 0.521 158 I N 0.772 121.049 120.570 -0.488 0.000 2.400 158 I HA -0.070 4.096 4.170 -0.007 0.000 0.248 158 I C 2.484 178.254 176.117 -0.579 0.000 1.109 158 I CA 0.412 61.467 61.300 -0.409 0.000 1.425 158 I CB -0.685 37.160 38.000 -0.258 0.000 1.094 158 I HN -0.048 nan 8.210 nan 0.000 0.425 159 I N 1.651 121.839 120.570 -0.636 0.000 2.185 159 I HA -0.266 3.900 4.170 -0.007 0.000 0.246 159 I C -0.408 175.391 176.117 -0.530 0.000 1.088 159 I CA 1.959 62.783 61.300 -0.792 0.000 1.347 159 I CB -1.657 36.162 38.000 -0.303 0.000 1.041 159 I HN 0.147 nan 8.210 nan 0.000 0.415 160 P HA -0.187 nan 4.420 nan 0.000 0.217 160 P C 1.371 178.539 177.300 -0.218 0.000 1.148 160 P CA 1.504 64.461 63.100 -0.238 0.000 0.828 160 P CB -0.256 31.284 31.700 -0.267 0.000 0.783 161 H N -2.604 116.357 119.070 -0.182 0.000 2.521 161 H HA -0.003 4.550 4.556 -0.005 0.000 0.286 161 H C 1.571 176.979 175.328 0.133 0.000 1.034 161 H CA 0.826 56.857 56.048 -0.030 0.000 1.278 161 H CB -0.327 29.423 29.762 -0.020 0.000 1.386 161 H HN 0.166 nan 8.280 nan 0.000 0.567 162 F N 1.282 121.317 119.950 0.142 0.000 2.259 162 F HA -0.047 4.470 4.527 -0.018 0.000 0.298 162 F C 1.660 177.519 175.800 0.098 0.000 1.088 162 F CA 0.136 58.208 58.000 0.120 0.000 1.358 162 F CB -0.879 38.184 39.000 0.105 0.000 1.040 162 F HN 0.091 nan 8.300 nan 0.000 0.505 163 Q N 1.423 121.370 119.800 0.245 0.000 2.269 163 Q HA -0.084 4.252 4.340 -0.007 0.000 0.300 163 Q C -0.089 176.002 176.000 0.152 0.000 1.070 163 Q CA 0.395 56.296 55.803 0.163 0.000 0.957 163 Q CB 0.046 28.840 28.738 0.093 0.000 1.131 163 Q HN 0.278 nan 8.270 nan 0.000 0.377 164 D N 2.134 122.621 120.400 0.145 0.000 2.837 164 D HA -0.178 4.458 4.640 -0.007 0.000 0.230 164 D C -0.915 175.470 176.300 0.141 0.000 1.152 164 D CA 1.186 55.263 54.000 0.128 0.000 0.736 164 D CB -0.384 40.480 40.800 0.107 0.000 1.084 164 D HN 0.469 nan 8.370 nan 0.000 0.429 165 K N -0.634 119.861 120.400 0.159 0.000 2.480 165 K HA 0.557 4.873 4.320 -0.007 0.000 0.258 165 K C -0.084 176.599 176.600 0.137 0.000 0.990 165 K CA -0.556 55.828 56.287 0.161 0.000 0.857 165 K CB 1.809 34.422 32.500 0.189 0.000 1.384 165 K HN -0.193 nan 8.250 nan 0.000 0.446 166 T N 1.569 116.200 114.554 0.128 0.000 2.771 166 T HA 0.432 4.778 4.350 -0.007 0.000 0.281 166 T C -0.546 174.210 174.700 0.094 0.000 0.982 166 T CA -0.252 61.904 62.100 0.093 0.000 0.978 166 T CB 0.956 69.885 68.868 0.102 0.000 0.930 166 T HN 0.362 nan 8.240 nan 0.000 0.447 167 T N 2.664 117.253 114.554 0.058 0.000 2.876 167 T HA 0.660 5.006 4.350 -0.007 0.000 0.289 167 T C -0.226 174.517 174.700 0.071 0.000 1.014 167 T CA -0.734 61.406 62.100 0.067 0.000 0.986 167 T CB 1.514 70.422 68.868 0.067 0.000 1.021 167 T HN 0.567 nan 8.240 nan 0.000 0.458 168 V N 0.060 120.029 119.914 0.093 0.000 2.715 168 V HA 0.845 4.960 4.120 -0.007 0.000 0.310 168 V C -1.235 174.940 176.094 0.135 0.000 1.054 168 V CA -1.064 61.322 62.300 0.144 0.000 0.928 168 V CB 1.287 33.180 31.823 0.117 0.000 1.007 168 V HN 0.680 nan 8.190 nan 0.000 0.437 169 F N 2.308 122.271 119.950 0.022 0.000 2.399 169 F HA 0.926 5.447 4.527 -0.011 0.000 0.334 169 F C 0.656 176.467 175.800 0.017 0.000 1.097 169 F CA 0.523 58.527 58.000 0.007 0.000 1.076 169 F CB 1.768 40.752 39.000 -0.025 0.000 1.162 169 F HN 1.088 nan 8.300 nan 0.000 0.495 170 A N 1.167 124.025 122.820 0.064 0.000 2.529 170 A HA 0.938 5.254 4.320 -0.007 0.000 0.296 170 A C -0.141 177.179 177.584 -0.440 0.000 1.205 170 A CA -0.154 51.877 52.037 -0.010 0.000 0.671 170 A CB 1.097 20.249 19.000 0.253 0.000 1.301 170 A HN 1.575 nan 8.150 nan 0.000 0.450 171 G N -1.052 107.230 108.800 -0.864 0.000 2.295 171 G HA2 0.180 4.136 3.960 -0.007 0.000 0.195 171 G HA3 0.180 4.136 3.960 -0.007 0.000 0.195 171 G C -0.685 173.762 174.900 -0.755 0.000 1.269 171 G CA -0.167 44.003 45.100 -1.549 0.000 1.170 171 G HN 0.994 nan 8.290 nan 0.000 0.511 172 Q N 0.291 119.720 119.800 -0.619 0.000 2.361 172 Q HA 0.426 4.762 4.340 -0.007 0.000 0.276 172 Q C 1.481 177.413 176.000 -0.114 0.000 1.022 172 Q CA 0.434 56.127 55.803 -0.182 0.000 0.898 172 Q CB 1.007 29.689 28.738 -0.093 0.000 1.246 172 Q HN 0.513 nan 8.270 nan 0.000 0.410 173 S N 1.723 117.411 115.700 -0.020 0.000 2.356 173 S HA -0.167 4.299 4.470 -0.007 0.000 0.223 173 S C 1.627 176.213 174.600 -0.022 0.000 1.032 173 S CA 1.276 59.471 58.200 -0.008 0.000 1.005 173 S CB -0.381 62.830 63.200 0.018 0.000 0.867 173 S HN 0.910 nan 8.310 nan 0.000 0.449 174 G N 1.761 110.552 108.800 -0.016 0.000 2.484 174 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.215 174 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.215 174 G C 1.634 176.519 174.900 -0.025 0.000 1.219 174 G CA 1.481 46.572 45.100 -0.014 0.000 0.791 174 G HN 0.535 nan 8.290 nan 0.000 0.550 175 V N -0.403 119.492 119.914 -0.031 0.000 2.515 175 V HA 0.123 4.239 4.120 -0.007 0.000 0.250 175 V C 2.761 178.830 176.094 -0.042 0.000 1.058 175 V CA 1.847 64.128 62.300 -0.031 0.000 1.064 175 V CB -1.254 30.554 31.823 -0.024 0.000 0.675 175 V HN 0.339 nan 8.190 nan 0.000 0.461 176 G N 0.326 109.081 108.800 -0.074 0.000 2.421 176 G HA2 -0.223 3.732 3.960 -0.007 0.000 0.216 176 G HA3 -0.223 3.732 3.960 -0.007 0.000 0.216 176 G C 1.665 176.549 174.900 -0.026 0.000 1.171 176 G CA 1.056 46.130 45.100 -0.045 0.000 0.775 176 G HN 0.536 nan 8.290 nan 0.000 0.543 177 K N 0.728 121.100 120.400 -0.046 0.000 2.057 177 K HA -0.071 4.245 4.320 -0.007 0.000 0.206 177 K C 3.063 179.609 176.600 -0.090 0.000 1.050 177 K CA 1.484 57.731 56.287 -0.066 0.000 0.935 177 K CB -0.133 32.339 32.500 -0.047 0.000 0.715 177 K HN 0.466 nan 8.250 nan 0.000 0.439 178 S N 0.402 116.063 115.700 -0.065 0.000 2.383 178 S HA -0.090 4.376 4.470 -0.007 0.000 0.227 178 S C 2.131 176.681 174.600 -0.084 0.000 1.026 178 S CA 1.369 59.531 58.200 -0.064 0.000 0.981 178 S CB -0.215 62.963 63.200 -0.036 0.000 0.818 178 S HN 0.052 nan 8.310 nan 0.000 0.472 179 S N 2.014 117.670 115.700 -0.072 0.000 2.368 179 S HA 0.023 4.489 4.470 -0.007 0.000 0.225 179 S C 1.747 176.154 174.600 -0.322 0.000 1.030 179 S CA 1.200 59.355 58.200 -0.075 0.000 0.999 179 S CB -0.642 62.615 63.200 0.094 0.000 0.844 179 S HN 0.440 nan 8.310 nan 0.000 0.459 180 L N 1.883 122.814 121.223 -0.487 0.000 2.046 180 L HA 0.028 4.364 4.340 -0.007 0.000 0.208 180 L C 1.948 178.559 176.870 -0.432 0.000 1.077 180 L CA 1.570 55.941 54.840 -0.782 0.000 0.747 180 L CB -0.744 41.001 42.059 -0.524 0.000 0.896 180 L HN 0.276 nan 8.230 nan 0.000 0.432 181 L N -0.367 120.705 121.223 -0.252 0.000 2.042 181 L HA -0.241 4.094 4.340 -0.007 0.000 0.210 181 L C 2.392 179.178 176.870 -0.141 0.000 1.076 181 L CA 1.308 56.049 54.840 -0.165 0.000 0.749 181 L CB -0.800 41.192 42.059 -0.111 0.000 0.893 181 L HN 0.387 nan 8.230 nan 0.000 0.432 182 N N 0.214 118.836 118.700 -0.129 0.000 2.104 182 N HA -0.195 4.540 4.740 -0.007 0.000 0.190 182 N C 1.836 177.305 175.510 -0.068 0.000 1.024 182 N CA 1.635 54.637 53.050 -0.080 0.000 0.853 182 N CB -0.285 38.171 38.487 -0.052 0.000 1.008 182 N HN 0.356 nan 8.380 nan 0.000 0.424 183 A N 1.568 124.311 122.820 -0.127 0.000 1.877 183 A HA -0.087 4.229 4.320 -0.007 0.000 0.216 183 A C 2.045 179.595 177.584 -0.056 0.000 1.186 183 A CA 1.262 53.275 52.037 -0.040 0.000 0.620 183 A CB -0.592 18.294 19.000 -0.191 0.000 0.822 183 A HN 0.471 nan 8.150 nan 0.000 0.443 184 I N -3.184 117.305 120.570 -0.135 0.000 3.875 184 I HA 0.214 4.380 4.170 -0.007 0.000 0.329 184 I C 0.046 176.117 176.117 -0.077 0.000 1.295 184 I CA -0.294 60.939 61.300 -0.112 0.000 1.129 184 I CB -0.060 37.854 38.000 -0.143 0.000 1.008 184 I HN -0.047 nan 8.210 nan 0.000 0.413 185 S N 3.229 118.890 115.700 -0.064 0.000 2.560 185 S HA 0.209 4.675 4.470 -0.007 0.000 0.284 185 S C -1.428 173.150 174.600 -0.036 0.000 1.327 185 S CA -0.702 57.470 58.200 -0.048 0.000 1.055 185 S CB -0.265 62.910 63.200 -0.040 0.000 0.868 185 S HN 0.336 nan 8.310 nan 0.000 0.506 207 R N 1.750 122.259 120.500 0.015 0.000 2.500 207 R HA 0.413 4.749 4.340 -0.007 0.000 0.277 207 R C 0.179 176.515 176.300 0.059 0.000 1.026 207 R CA -0.813 55.305 56.100 0.029 0.000 1.058 207 R CB 0.644 30.945 30.300 0.002 0.000 1.078 207 R HN 0.635 nan 8.270 nan 0.000 0.509 208 H N 1.634 120.694 119.070 -0.018 0.000 2.652 208 H HA 0.058 4.610 4.556 -0.007 0.000 0.349 208 H C -0.333 174.984 175.328 -0.017 0.000 1.099 208 H CA -0.228 55.814 56.048 -0.011 0.000 1.417 208 H CB 1.378 31.140 29.762 -0.000 0.000 1.457 208 H HN 0.254 nan 8.280 nan 0.000 0.568 209 V N 4.811 124.420 119.914 -0.510 0.000 2.788 209 V HA -0.013 4.103 4.120 -0.007 0.000 0.307 209 V C -0.274 175.684 176.094 -0.227 0.000 1.069 209 V CA 0.560 62.655 62.300 -0.341 0.000 1.173 209 V CB 0.457 32.072 31.823 -0.347 0.000 0.925 209 V HN 0.862 nan 8.190 nan 0.000 0.492 210 E N 5.233 125.364 120.200 -0.115 0.000 2.312 210 E HA 0.508 4.854 4.350 -0.007 0.000 0.267 210 E C -1.311 175.253 176.600 -0.061 0.000 0.894 210 E CA -0.884 55.480 56.400 -0.061 0.000 0.773 210 E CB 2.340 32.006 29.700 -0.057 0.000 1.241 210 E HN 0.624 nan 8.360 nan 0.000 0.432 211 L N 2.646 123.845 121.223 -0.040 0.000 2.275 211 L HA 0.361 4.697 4.340 -0.007 0.000 0.288 211 L C -0.535 176.314 176.870 -0.035 0.000 1.046 211 L CA -0.782 54.035 54.840 -0.039 0.000 0.805 211 L CB 0.600 42.641 42.059 -0.029 0.000 1.193 211 L HN 0.322 nan 8.230 nan 0.000 0.426 212 I N 2.815 123.360 120.570 -0.041 0.000 2.336 212 I HA 0.161 4.327 4.170 -0.007 0.000 0.292 212 I C 0.308 176.444 176.117 0.032 0.000 0.991 212 I CA -0.228 61.058 61.300 -0.023 0.000 1.227 212 I CB 1.129 39.091 38.000 -0.063 0.000 1.366 212 I HN 0.600 nan 8.210 nan 0.000 0.466 213 H N 5.040 124.075 119.070 -0.058 0.000 2.864 213 H HA 0.285 4.847 4.556 0.010 0.000 0.281 213 H C -0.660 174.651 175.328 -0.027 0.000 1.093 213 H CA 0.179 56.204 56.048 -0.039 0.000 1.453 213 H CB 0.658 30.403 29.762 -0.028 0.000 1.462 213 H HN 0.645 nan 8.280 nan 0.000 0.480 214 T N 2.784 117.303 114.554 -0.059 0.000 3.041 214 T HA 0.125 4.471 4.350 -0.007 0.000 0.321 214 T C -0.233 174.480 174.700 0.021 0.000 1.184 214 T CA -0.160 61.894 62.100 -0.077 0.000 1.050 214 T CB 0.817 69.665 68.868 -0.034 0.000 1.159 214 T HN 0.728 nan 8.240 nan 0.000 0.469 215 S N 2.419 118.129 115.700 0.017 0.000 3.549 215 S HA -0.162 4.304 4.470 -0.007 0.000 0.366 215 S C 1.359 176.015 174.600 0.094 0.000 1.012 215 S CA 1.639 59.890 58.200 0.085 0.000 1.141 215 S CB -1.775 61.556 63.200 0.218 0.000 0.910 215 S HN 2.258 nan 8.310 nan 0.000 0.471 216 G N -1.417 107.391 108.800 0.014 0.000 2.159 216 G HA2 -0.012 3.944 3.960 -0.007 0.000 0.256 216 G HA3 -0.012 3.944 3.960 -0.007 0.000 0.256 216 G C 0.434 175.441 174.900 0.179 0.000 0.977 216 G CA 0.451 45.601 45.100 0.084 0.000 0.652 216 G HN 1.666 nan 8.290 nan 0.000 0.531 217 G N -1.373 107.546 108.800 0.197 0.000 2.975 217 G HA2 0.754 4.710 3.960 -0.007 0.000 0.291 217 G HA3 0.754 4.710 3.960 -0.007 0.000 0.291 217 G C -1.089 173.921 174.900 0.183 0.000 1.334 217 G CA -0.952 44.269 45.100 0.202 0.000 0.843 217 G HN 0.715 nan 8.290 nan 0.000 0.548 218 L N 0.033 121.305 121.223 0.081 0.000 2.365 218 L HA 0.679 5.015 4.340 -0.007 0.000 0.273 218 L C -0.794 176.030 176.870 -0.076 0.000 1.000 218 L CA -1.007 53.844 54.840 0.017 0.000 0.819 218 L CB 2.318 44.380 42.059 0.005 0.000 1.284 218 L HN 0.194 nan 8.230 nan 0.000 0.418 219 V N 2.105 121.942 119.914 -0.129 0.000 2.483 219 V HA 0.555 4.671 4.120 -0.007 0.000 0.297 219 V C 0.255 176.294 176.094 -0.091 0.000 1.027 219 V CA -0.756 61.440 62.300 -0.173 0.000 0.855 219 V CB 1.786 33.391 31.823 -0.364 0.000 0.995 219 V HN 0.862 nan 8.190 nan 0.000 0.424 220 A N 2.965 125.763 122.820 -0.037 0.000 2.477 220 A HA 0.364 4.680 4.320 -0.007 0.000 0.246 220 A C 0.930 178.477 177.584 -0.062 0.000 1.078 220 A CA 0.145 52.158 52.037 -0.040 0.000 0.770 220 A CB 0.121 19.109 19.000 -0.021 0.000 1.011 220 A HN 1.004 nan 8.150 nan 0.000 0.494 221 D N 0.981 121.332 120.400 -0.082 0.000 2.328 221 D HA 0.062 4.698 4.640 -0.007 0.000 0.226 221 D C -0.026 176.221 176.300 -0.088 0.000 1.066 221 D CA 0.455 54.396 54.000 -0.098 0.000 0.861 221 D CB -0.064 40.681 40.800 -0.093 0.000 0.912 221 D HN 0.209 nan 8.370 nan 0.000 0.521 222 T N 1.353 115.864 114.554 -0.072 0.000 2.861 222 T HA 0.481 4.826 4.350 -0.007 0.000 0.287 222 T C -2.741 171.943 174.700 -0.026 0.000 1.003 222 T CA -1.362 60.702 62.100 -0.060 0.000 0.977 222 T CB 2.277 71.097 68.868 -0.080 0.000 0.996 222 T HN -0.142 nan 8.240 nan 0.000 0.448 223 P HA 0.341 nan 4.420 nan 0.000 0.269 223 P C 0.183 177.499 177.300 0.028 0.000 1.209 223 P CA -0.156 62.972 63.100 0.047 0.000 0.776 223 P CB 0.432 32.161 31.700 0.048 0.000 0.876 224 G N 0.683 109.521 108.800 0.064 0.000 2.522 224 G HA2 0.477 4.433 3.960 -0.007 0.000 0.304 224 G HA3 0.477 4.433 3.960 -0.007 0.000 0.304 224 G C -0.785 174.177 174.900 0.104 0.000 1.210 224 G CA -0.927 44.123 45.100 -0.083 0.000 0.960 224 G HN 0.448 nan 8.290 nan 0.000 0.497 225 F N -0.717 119.286 119.950 0.089 0.000 3.039 225 F HA -0.272 4.250 4.527 -0.008 0.000 0.287 225 F C 2.146 177.996 175.800 0.083 0.000 0.956 225 F CA 0.568 58.624 58.000 0.093 0.000 0.971 225 F CB -1.917 37.196 39.000 0.187 0.000 0.943 225 F HN 0.512 nan 8.300 nan 0.000 0.766 226 S N -2.511 113.260 115.700 0.118 0.000 2.447 226 S HA 0.030 4.496 4.470 -0.007 0.000 0.233 226 S C 0.891 175.513 174.600 0.037 0.000 1.006 226 S CA 0.742 58.992 58.200 0.083 0.000 0.957 226 S CB 0.361 63.580 63.200 0.032 0.000 0.773 226 S HN 0.472 nan 8.310 nan 0.000 0.507 227 S N 0.002 115.708 115.700 0.010 0.000 2.500 227 S HA 0.632 5.098 4.470 -0.007 0.000 0.301 227 S C -0.141 174.405 174.600 -0.089 0.000 1.092 227 S CA -0.914 57.258 58.200 -0.046 0.000 1.030 227 S CB 1.071 64.244 63.200 -0.044 0.000 1.031 227 S HN 0.410 nan 8.310 nan 0.000 0.483 228 L N 3.326 124.425 121.223 -0.206 0.000 2.928 228 L HA 0.354 4.690 4.340 -0.007 0.000 0.246 228 L C 0.385 176.980 176.870 -0.459 0.000 1.239 228 L CA -0.205 54.427 54.840 -0.346 0.000 1.035 228 L CB -0.029 41.714 42.059 -0.527 0.000 1.360 228 L HN 0.554 nan 8.230 nan 0.000 0.529 229 E N 0.523 120.540 120.200 -0.305 0.000 2.392 229 E HA 0.034 4.380 4.350 -0.007 0.000 0.264 229 E C 0.215 176.685 176.600 -0.217 0.000 1.024 229 E CA 0.261 56.468 56.400 -0.321 0.000 0.903 229 E CB 0.709 30.320 29.700 -0.148 0.000 0.963 229 E HN 0.214 nan 8.360 nan 0.000 0.432 230 F N 0.720 120.616 119.950 -0.090 0.000 2.701 230 F HA -0.025 4.497 4.527 -0.007 0.000 0.295 230 F C 2.128 177.913 175.800 -0.025 0.000 1.165 230 F CA -0.209 57.750 58.000 -0.068 0.000 1.399 230 F CB -0.185 38.766 39.000 -0.082 0.000 0.996 230 F HN 0.417 nan 8.300 nan 0.000 0.513 231 T N -3.076 111.547 114.554 0.115 0.000 2.721 231 T HA -0.281 4.065 4.350 -0.007 0.000 0.268 231 T C 1.174 175.922 174.700 0.080 0.000 1.038 231 T CA 1.859 64.005 62.100 0.077 0.000 1.145 231 T CB -0.265 68.626 68.868 0.038 0.000 0.858 231 T HN 0.124 nan 8.240 nan 0.000 0.459 232 D N 0.493 120.945 120.400 0.087 0.000 2.349 232 D HA 0.326 4.962 4.640 -0.007 0.000 0.214 232 D C 0.015 176.357 176.300 0.070 0.000 1.063 232 D CA -0.080 53.962 54.000 0.070 0.000 0.847 232 D CB -0.069 40.770 40.800 0.064 0.000 0.933 232 D HN 0.527 nan 8.370 nan 0.000 0.513 233 I N 1.616 122.237 120.570 0.085 0.000 2.315 233 I HA 0.153 4.318 4.170 -0.007 0.000 0.291 233 I C 0.491 176.639 176.117 0.053 0.000 1.006 233 I CA -0.690 60.646 61.300 0.060 0.000 1.265 233 I CB 1.110 39.124 38.000 0.024 0.000 1.387 233 I HN -0.270 nan 8.210 nan 0.000 0.475 234 E N 5.215 125.445 120.200 0.049 0.000 2.280 234 E HA 0.098 4.444 4.350 -0.007 0.000 0.264 234 E C 0.861 177.493 176.600 0.053 0.000 1.064 234 E CA -0.353 56.076 56.400 0.048 0.000 0.900 234 E CB 0.920 30.646 29.700 0.044 0.000 1.123 234 E HN 0.680 nan 8.360 nan 0.000 0.418 235 E N 1.285 121.512 120.200 0.045 0.000 2.085 235 E HA -0.243 4.103 4.350 -0.007 0.000 0.194 235 E C 1.010 177.662 176.600 0.086 0.000 0.994 235 E CA 1.331 57.754 56.400 0.039 0.000 0.801 235 E CB -0.065 29.647 29.700 0.019 0.000 0.743 235 E HN 0.427 nan 8.360 nan 0.000 0.453 236 E N 1.363 121.622 120.200 0.098 0.000 2.358 236 E HA -0.134 4.212 4.350 -0.007 0.000 0.195 236 E C 1.415 178.168 176.600 0.254 0.000 1.010 236 E CA 0.854 57.345 56.400 0.150 0.000 0.856 236 E CB -0.115 29.655 29.700 0.116 0.000 0.795 236 E HN 0.572 nan 8.360 nan 0.000 0.504 237 E N 0.458 120.777 120.200 0.199 0.000 2.318 237 E HA 0.007 4.353 4.350 -0.007 0.000 0.193 237 E C 1.966 178.763 176.600 0.327 0.000 0.998 237 E CA 0.055 56.592 56.400 0.229 0.000 0.859 237 E CB -0.043 29.714 29.700 0.094 0.000 0.812 237 E HN 0.073 nan 8.360 nan 0.000 0.492 238 L N 1.007 122.390 121.223 0.267 0.000 2.042 238 L HA -0.066 4.270 4.340 -0.007 0.000 0.210 238 L C 2.185 179.356 176.870 0.500 0.000 1.076 238 L CA 2.122 57.143 54.840 0.301 0.000 0.749 238 L CB -0.752 41.416 42.059 0.182 0.000 0.893 238 L HN 0.111 nan 8.230 nan 0.000 0.432 239 G N -1.837 107.257 108.800 0.491 0.000 2.448 239 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.219 239 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.219 239 G C 1.265 176.284 174.900 0.197 0.000 1.127 239 G CA 0.937 46.220 45.100 0.305 0.000 0.766 239 G HN 0.523 nan 8.290 nan 0.000 0.552 240 Y N 1.348 121.782 120.300 0.222 0.000 2.483 240 Y HA -0.077 4.468 4.550 -0.007 0.000 0.291 240 Y C 3.113 179.118 175.900 0.175 0.000 1.143 240 Y CA 1.467 59.666 58.100 0.164 0.000 1.289 240 Y CB -0.210 38.322 38.460 0.120 0.000 0.983 240 Y HN 0.296 nan 8.280 nan 0.000 0.556 241 T N -3.601 111.166 114.554 0.355 0.000 3.100 241 T HA 0.037 4.383 4.350 -0.007 0.000 0.253 241 T C 0.067 174.851 174.700 0.140 0.000 1.118 241 T CA 0.026 62.255 62.100 0.216 0.000 1.058 241 T CB -0.588 68.356 68.868 0.128 0.000 0.953 241 T HN -0.007 nan 8.240 nan 0.000 0.515 242 F N 2.223 122.261 119.950 0.147 0.000 2.293 242 F HA 0.431 4.955 4.527 -0.006 0.000 0.370 242 F C -1.795 174.024 175.800 0.031 0.000 1.090 242 F CA -2.736 55.333 58.000 0.114 0.000 1.133 242 F CB 1.826 40.861 39.000 0.058 0.000 1.360 242 F HN -0.056 nan 8.300 nan 0.000 0.489 243 P HA -0.197 nan 4.420 nan 0.000 0.218 243 P C 1.122 178.422 177.300 0.001 0.000 1.148 243 P CA 1.475 64.601 63.100 0.043 0.000 0.822 243 P CB 0.171 31.840 31.700 -0.052 0.000 0.784 244 D N -0.214 120.197 120.400 0.018 0.000 2.084 244 D HA -0.155 4.481 4.640 -0.007 0.000 0.196 244 D C 2.001 178.238 176.300 -0.105 0.000 0.985 244 D CA 1.217 55.189 54.000 -0.046 0.000 0.826 244 D CB -1.383 39.390 40.800 -0.045 0.000 0.978 244 D HN 0.186 nan 8.370 nan 0.000 0.456 245 I N 0.279 120.782 120.570 -0.112 0.000 2.179 245 I HA -0.219 3.947 4.170 -0.007 0.000 0.242 245 I C 2.902 178.851 176.117 -0.281 0.000 1.088 245 I CA 0.920 62.040 61.300 -0.300 0.000 1.357 245 I CB -0.296 37.419 38.000 -0.474 0.000 1.051 245 I HN -0.026 nan 8.210 nan 0.000 0.409 246 R N 0.996 121.398 120.500 -0.163 0.000 2.096 246 R HA -0.218 4.118 4.340 -0.007 0.000 0.240 246 R C 2.178 178.381 176.300 -0.162 0.000 1.139 246 R CA 1.746 57.730 56.100 -0.192 0.000 0.952 246 R CB -0.072 30.165 30.300 -0.104 0.000 0.854 246 R HN 0.289 nan 8.270 nan 0.000 0.436 247 E N 0.419 120.549 120.200 -0.116 0.000 2.106 247 E HA -0.132 4.214 4.350 -0.007 0.000 0.192 247 E C 1.858 178.389 176.600 -0.114 0.000 0.984 247 E CA 0.885 57.229 56.400 -0.094 0.000 0.806 247 E CB -0.003 29.652 29.700 -0.076 0.000 0.750 247 E HN 0.225 nan 8.360 nan 0.000 0.458 248 K N 0.792 121.097 120.400 -0.157 0.000 2.288 248 K HA -0.006 4.310 4.320 -0.007 0.000 0.201 248 K C 2.100 178.596 176.600 -0.173 0.000 1.048 248 K CA 0.865 57.049 56.287 -0.172 0.000 0.956 248 K CB -0.432 31.936 32.500 -0.220 0.000 0.746 248 K HN 0.146 nan 8.250 nan 0.000 0.461 249 S N 0.245 115.830 115.700 -0.192 0.000 2.469 249 S HA -0.069 4.397 4.470 -0.007 0.000 0.238 249 S C 1.904 176.490 174.600 -0.024 0.000 0.998 249 S CA 1.162 59.309 58.200 -0.088 0.000 0.957 249 S CB -0.217 62.960 63.200 -0.038 0.000 0.764 249 S HN 0.092 nan 8.310 nan 0.000 0.514 250 S N 1.745 117.415 115.700 -0.050 0.000 2.419 250 S HA -0.023 4.443 4.470 -0.007 0.000 0.235 250 S C 1.826 176.411 174.600 -0.025 0.000 1.019 250 S CA 1.324 59.508 58.200 -0.027 0.000 0.982 250 S CB -0.384 62.797 63.200 -0.032 0.000 0.789 250 S HN 0.677 nan 8.310 nan 0.000 0.490 251 S N 0.128 115.803 115.700 -0.042 0.000 2.575 251 S HA 0.164 4.630 4.470 -0.007 0.000 0.215 251 S C 0.652 175.227 174.600 -0.042 0.000 0.966 251 S CA -0.283 57.889 58.200 -0.047 0.000 0.911 251 S CB -0.165 62.998 63.200 -0.062 0.000 0.780 251 S HN 0.464 nan 8.310 nan 0.000 0.514 252 C N 3.150 122.442 119.300 -0.013 0.000 2.642 252 C HA 0.117 4.573 4.460 -0.007 0.000 0.420 252 C C 2.125 177.094 174.990 -0.035 0.000 1.349 252 C CA -0.322 58.703 59.018 0.010 0.000 1.821 252 C CB 0.193 27.998 27.740 0.107 0.000 2.637 252 C HN 0.587 nan 8.230 nan 0.000 0.605 253 K N 2.189 122.523 120.400 -0.109 0.000 2.002 253 K HA -0.090 4.226 4.320 -0.007 0.000 0.209 253 K C 0.093 176.526 176.600 -0.278 0.000 1.048 253 K CA 1.440 57.565 56.287 -0.270 0.000 0.930 253 K CB -0.099 32.108 32.500 -0.488 0.000 0.714 253 K HN 0.652 nan 8.250 nan 0.000 0.438 254 F N 2.426 122.380 119.950 0.007 0.000 2.396 254 F HA 0.192 4.714 4.527 -0.007 0.000 0.343 254 F C 0.529 176.332 175.800 0.006 0.000 1.104 254 F CA -1.109 56.894 58.000 0.005 0.000 1.161 254 F CB 0.857 39.858 39.000 0.000 0.000 1.146 254 F HN 0.095 nan 8.300 nan 0.000 0.522 255 R N 1.688 122.316 120.500 0.213 0.000 2.543 255 R HA 0.456 4.792 4.340 -0.007 0.000 0.277 255 R C 0.670 177.032 176.300 0.104 0.000 1.074 255 R CA 0.205 56.379 56.100 0.124 0.000 1.076 255 R CB 0.530 30.889 30.300 0.098 0.000 0.993 255 R HN 0.938 nan 8.270 nan 0.000 0.459 256 G N 1.639 110.486 108.800 0.077 0.000 2.179 256 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.257 256 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.257 256 G C 0.310 175.203 174.900 -0.012 0.000 1.010 256 G CA 0.145 45.275 45.100 0.049 0.000 0.736 256 G HN 0.921 nan 8.290 nan 0.000 0.513 257 C N 0.361 119.647 119.300 -0.024 0.000 2.538 257 C HA 0.336 4.792 4.460 -0.007 0.000 0.408 257 C C 2.143 176.853 174.990 -0.468 0.000 1.421 257 C CA 0.392 59.338 59.018 -0.120 0.000 1.642 257 C CB -0.673 27.063 27.740 -0.006 0.000 2.553 257 C HN 0.468 nan 8.230 nan 0.000 0.604 258 L N 6.203 127.227 121.223 -0.333 0.000 2.592 258 L HA 0.152 4.488 4.340 -0.007 0.000 0.227 258 L C 0.914 177.666 176.870 -0.197 0.000 1.127 258 L CA 0.177 54.844 54.840 -0.289 0.000 0.884 258 L CB -0.519 41.510 42.059 -0.049 0.000 1.065 258 L HN 0.868 nan 8.230 nan 0.000 0.457 259 H N -1.608 117.557 119.070 0.158 0.000 2.839 259 H HA -0.158 4.394 4.556 -0.007 0.000 0.298 259 H C 0.682 176.181 175.328 0.286 0.000 1.224 259 H CA 0.664 56.818 56.048 0.178 0.000 1.144 259 H CB -1.950 27.879 29.762 0.112 0.000 1.372 259 H HN 0.357 nan 8.280 nan 0.000 0.408 260 L N -0.490 120.872 121.223 0.231 0.000 3.211 260 L HA 0.168 4.504 4.340 -0.007 0.000 0.175 260 L C 1.787 178.740 176.870 0.138 0.000 1.378 260 L CA 0.028 54.977 54.840 0.182 0.000 0.987 260 L CB -0.237 41.872 42.059 0.084 0.000 1.457 260 L HN -0.089 nan 8.230 nan 0.000 0.628 261 K N 0.650 121.099 120.400 0.083 0.000 2.358 261 K HA 0.221 4.537 4.320 -0.007 0.000 0.197 261 K C -0.292 176.348 176.600 0.066 0.000 1.025 261 K CA 0.039 56.364 56.287 0.064 0.000 1.104 261 K CB 0.410 32.932 32.500 0.037 0.000 0.855 261 K HN 0.220 nan 8.250 nan 0.000 0.531 262 E N 2.776 123.026 120.200 0.083 0.000 2.392 262 E HA 0.043 4.389 4.350 -0.007 0.000 0.264 262 E C -2.237 174.450 176.600 0.146 0.000 1.024 262 E CA -1.359 55.114 56.400 0.122 0.000 0.903 262 E CB 0.240 30.035 29.700 0.158 0.000 0.963 262 E HN 0.046 nan 8.360 nan 0.000 0.432 263 P HA 0.092 nan 4.420 nan 0.000 0.279 263 P C -0.896 176.463 177.300 0.099 0.000 1.252 263 P CA -0.482 62.699 63.100 0.134 0.000 0.811 263 P CB 0.646 32.435 31.700 0.147 0.000 1.035 264 K N -2.098 118.315 120.400 0.022 0.000 3.077 264 K HA -0.169 4.147 4.320 -0.007 0.000 0.264 264 K C 0.075 176.663 176.600 -0.020 0.000 1.008 264 K CA 0.160 56.428 56.287 -0.033 0.000 0.740 264 K CB -2.188 30.252 32.500 -0.100 0.000 1.273 264 K HN 0.556 nan 8.250 nan 0.000 0.477 265 C N -0.030 119.280 119.300 0.017 0.000 2.415 265 C HA 0.516 4.972 4.460 -0.007 0.000 0.369 265 C C 1.979 176.949 174.990 -0.033 0.000 1.279 265 C CA 0.175 59.217 59.018 0.040 0.000 1.886 265 C CB 0.196 27.990 27.740 0.089 0.000 2.468 265 C HN 0.582 nan 8.230 nan 0.000 0.553 266 A N 4.676 127.466 122.820 -0.049 0.000 2.066 266 A HA 0.037 4.353 4.320 -0.007 0.000 0.218 266 A C 1.898 179.376 177.584 -0.177 0.000 1.157 266 A CA 1.621 53.595 52.037 -0.105 0.000 0.670 266 A CB -0.323 18.619 19.000 -0.096 0.000 0.804 266 A HN 0.851 nan 8.150 nan 0.000 0.453 267 V N 0.189 119.961 119.914 -0.236 0.000 2.323 267 V HA -0.223 3.893 4.120 -0.007 0.000 0.244 267 V C 2.400 178.265 176.094 -0.382 0.000 1.041 267 V CA 2.176 64.251 62.300 -0.373 0.000 1.025 267 V CB -0.579 30.863 31.823 -0.635 0.000 0.656 267 V HN 0.517 nan 8.190 nan 0.000 0.451 268 K N -0.207 119.989 120.400 -0.340 0.000 2.057 268 K HA -0.266 4.050 4.320 -0.007 0.000 0.207 268 K C 2.267 178.692 176.600 -0.291 0.000 1.049 268 K CA 1.721 57.758 56.287 -0.416 0.000 0.931 268 K CB -0.204 32.142 32.500 -0.257 0.000 0.714 268 K HN 0.317 nan 8.250 nan 0.000 0.440 269 Q N 0.954 120.635 119.800 -0.197 0.000 2.124 269 Q HA -0.093 4.243 4.340 -0.007 0.000 0.202 269 Q C 1.807 177.709 176.000 -0.162 0.000 0.977 269 Q CA 1.827 57.539 55.803 -0.151 0.000 0.850 269 Q CB -0.231 28.439 28.738 -0.113 0.000 0.901 269 Q HN 0.308 nan 8.270 nan 0.000 0.429 270 A N -0.761 121.945 122.820 -0.190 0.000 1.930 270 A HA -0.093 4.223 4.320 -0.007 0.000 0.217 270 A C 2.245 179.714 177.584 -0.192 0.000 1.175 270 A CA 1.472 53.402 52.037 -0.178 0.000 0.627 270 A CB -0.684 18.202 19.000 -0.190 0.000 0.815 270 A HN 0.264 nan 8.150 nan 0.000 0.443 271 V N 0.201 119.961 119.914 -0.257 0.000 2.343 271 V HA -0.267 3.849 4.120 -0.007 0.000 0.247 271 V C 2.369 178.356 176.094 -0.178 0.000 1.051 271 V CA 2.258 64.408 62.300 -0.249 0.000 1.036 271 V CB -0.849 30.740 31.823 -0.390 0.000 0.654 271 V HN 0.645 nan 8.190 nan 0.000 0.451 272 E N -0.066 120.030 120.200 -0.172 0.000 2.118 272 E HA -0.237 4.109 4.350 -0.007 0.000 0.195 272 E C 1.728 178.273 176.600 -0.093 0.000 0.992 272 E CA 1.464 57.793 56.400 -0.118 0.000 0.804 272 E CB -0.158 29.477 29.700 -0.108 0.000 0.741 272 E HN 0.596 nan 8.360 nan 0.000 0.458 273 D N -1.148 119.192 120.400 -0.099 0.000 2.347 273 D HA 0.016 4.651 4.640 -0.007 0.000 0.213 273 D C 1.244 177.498 176.300 -0.076 0.000 0.985 273 D CA 0.962 54.914 54.000 -0.081 0.000 0.879 273 D CB 0.617 41.367 40.800 -0.083 0.000 0.919 273 D HN 0.326 nan 8.370 nan 0.000 0.526 274 G N 1.446 110.193 108.800 -0.088 0.000 2.157 274 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.248 274 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.248 274 G C 0.854 175.700 174.900 -0.090 0.000 0.979 274 G CA 0.526 45.578 45.100 -0.081 0.000 0.650 274 G HN 0.429 nan 8.290 nan 0.000 0.529 275 E N -0.702 119.437 120.200 -0.103 0.000 2.285 275 E HA 0.243 4.589 4.350 -0.007 0.000 0.194 275 E C 0.882 177.406 176.600 -0.126 0.000 0.997 275 E CA 0.245 56.583 56.400 -0.104 0.000 0.845 275 E CB 0.018 29.656 29.700 -0.103 0.000 0.782 275 E HN 0.567 nan 8.360 nan 0.000 0.491 276 L N 1.753 122.884 121.223 -0.153 0.000 2.365 276 L HA 0.351 4.687 4.340 -0.007 0.000 0.273 276 L C -0.451 176.299 176.870 -0.200 0.000 1.000 276 L CA -1.259 53.473 54.840 -0.179 0.000 0.819 276 L CB 1.786 43.725 42.059 -0.201 0.000 1.284 276 L HN -0.157 nan 8.230 nan 0.000 0.418 277 K N 1.945 122.183 120.400 -0.270 0.000 2.451 277 K HA -0.025 4.291 4.320 -0.007 0.000 0.280 277 K C 0.590 176.983 176.600 -0.345 0.000 1.020 277 K CA 0.096 56.155 56.287 -0.380 0.000 1.008 277 K CB 1.077 33.115 32.500 -0.770 0.000 0.917 277 K HN 0.481 nan 8.250 nan 0.000 0.478 278 Q N 3.240 122.919 119.800 -0.202 0.000 2.077 278 Q HA -0.250 4.086 4.340 -0.007 0.000 0.206 278 Q C 1.737 177.680 176.000 -0.096 0.000 0.989 278 Q CA 2.159 57.912 55.803 -0.084 0.000 0.853 278 Q CB -0.363 28.377 28.738 0.002 0.000 0.907 278 Q HN 0.718 nan 8.270 nan 0.000 0.418 279 Y N -1.357 118.889 120.300 -0.091 0.000 2.293 279 Y HA 0.019 4.565 4.550 -0.007 0.000 0.291 279 Y C 1.838 177.457 175.900 -0.470 0.000 1.137 279 Y CA 0.912 58.830 58.100 -0.303 0.000 1.202 279 Y CB -0.446 37.901 38.460 -0.189 0.000 0.990 279 Y HN -0.052 nan 8.280 nan 0.000 0.537 280 R N -0.002 120.249 120.500 -0.415 0.000 2.073 280 R HA -0.190 4.146 4.340 -0.007 0.000 0.234 280 R C 2.140 178.391 176.300 -0.082 0.000 1.134 280 R CA 1.804 57.854 56.100 -0.084 0.000 0.952 280 R CB -1.365 28.865 30.300 -0.117 0.000 0.850 280 R HN 0.532 nan 8.270 nan 0.000 0.433 281 Y N 2.460 122.611 120.300 -0.249 0.000 2.181 281 Y HA -0.199 4.347 4.550 -0.007 0.000 0.288 281 Y C 1.695 177.508 175.900 -0.146 0.000 1.146 281 Y CA 1.597 59.569 58.100 -0.213 0.000 1.164 281 Y CB -0.222 38.122 38.460 -0.193 0.000 0.982 281 Y HN 0.035 nan 8.280 nan 0.000 0.515 282 D N -0.898 119.370 120.400 -0.220 0.000 2.123 282 D HA -0.191 4.445 4.640 -0.007 0.000 0.196 282 D C 1.952 178.079 176.300 -0.288 0.000 0.992 282 D CA 2.070 55.915 54.000 -0.258 0.000 0.833 282 D CB -0.519 40.179 40.800 -0.169 0.000 0.954 282 D HN 0.618 nan 8.370 nan 0.000 0.455 283 H N -1.360 117.558 119.070 -0.255 0.000 2.357 283 H HA -0.112 4.440 4.556 -0.007 0.000 0.301 283 H C 1.883 176.694 175.328 -0.861 0.000 1.082 283 H CA 0.909 56.611 56.048 -0.576 0.000 1.342 283 H CB -0.111 29.433 29.762 -0.364 0.000 1.389 283 H HN 0.126 nan 8.280 nan 0.000 0.511 284 Y N 1.696 121.657 120.300 -0.565 0.000 2.069 284 Y HA -0.323 4.223 4.550 -0.007 0.000 0.278 284 Y C 2.365 177.994 175.900 -0.451 0.000 1.175 284 Y CA 1.611 59.312 58.100 -0.665 0.000 1.134 284 Y CB -0.693 37.163 38.460 -1.007 0.000 0.965 284 Y HN -0.049 nan 8.280 nan 0.000 0.498 285 V N 0.484 120.045 119.914 -0.588 0.000 2.343 285 V HA -0.288 3.828 4.120 -0.007 0.000 0.247 285 V C 2.335 178.239 176.094 -0.316 0.000 1.051 285 V CA 2.242 64.237 62.300 -0.509 0.000 1.036 285 V CB -0.659 30.882 31.823 -0.471 0.000 0.654 285 V HN 0.444 nan 8.190 nan 0.000 0.451 286 E N -0.491 119.548 120.200 -0.268 0.000 2.085 286 E HA -0.207 4.139 4.350 -0.007 0.000 0.194 286 E C 2.093 178.752 176.600 0.097 0.000 0.994 286 E CA 1.487 57.829 56.400 -0.097 0.000 0.801 286 E CB -0.073 29.570 29.700 -0.094 0.000 0.743 286 E HN 0.587 nan 8.360 nan 0.000 0.453 287 F N -0.231 119.716 119.950 -0.004 0.000 2.206 287 F HA -0.077 4.446 4.527 -0.007 0.000 0.298 287 F C 2.249 177.997 175.800 -0.086 0.000 1.090 287 F CA 0.644 58.681 58.000 0.061 0.000 1.323 287 F CB -0.668 38.320 39.000 -0.020 0.000 1.028 287 F HN 0.084 nan 8.300 nan 0.000 0.492 288 M N -0.159 119.376 119.600 -0.107 0.000 2.080 288 M HA -0.189 4.287 4.480 -0.007 0.000 0.260 288 M C 2.132 178.394 176.300 -0.064 0.000 1.068 288 M CA 1.774 56.956 55.300 -0.197 0.000 1.109 288 M CB -1.367 30.980 32.600 -0.421 0.000 1.342 288 M HN 0.102 nan 8.290 nan 0.000 0.405 289 T N -0.168 114.359 114.554 -0.044 0.000 2.720 289 T HA -0.201 4.145 4.350 -0.007 0.000 0.268 289 T C 1.692 176.419 174.700 0.045 0.000 1.037 289 T CA 1.732 63.829 62.100 -0.005 0.000 1.144 289 T CB -0.255 68.608 68.868 -0.008 0.000 0.864 289 T HN 0.491 nan 8.240 nan 0.000 0.444 290 E N 0.475 120.742 120.200 0.111 0.000 2.077 290 E HA -0.105 4.240 4.350 -0.007 0.000 0.193 290 E C 2.161 178.840 176.600 0.132 0.000 0.989 290 E CA 0.930 57.414 56.400 0.140 0.000 0.800 290 E CB -0.219 29.628 29.700 0.246 0.000 0.746 290 E HN 0.491 nan 8.360 nan 0.000 0.452 291 I N 0.824 121.481 120.570 0.145 0.000 2.179 291 I HA -0.279 3.887 4.170 -0.007 0.000 0.242 291 I C 2.490 178.641 176.117 0.057 0.000 1.088 291 I CA 1.276 62.639 61.300 0.105 0.000 1.357 291 I CB -0.176 37.863 38.000 0.064 0.000 1.051 291 I HN 0.062 nan 8.210 nan 0.000 0.409 292 K N 0.335 120.754 120.400 0.032 0.000 2.148 292 K HA -0.172 4.144 4.320 -0.007 0.000 0.204 292 K C 1.383 177.993 176.600 0.016 0.000 1.050 292 K CA 1.242 57.539 56.287 0.017 0.000 0.942 292 K CB -0.142 32.358 32.500 -0.001 0.000 0.724 292 K HN 0.247 nan 8.250 nan 0.000 0.446 293 D N 0.433 120.845 120.400 0.020 0.000 2.371 293 D HA -0.058 4.578 4.640 -0.007 0.000 0.221 293 D C 1.534 177.841 176.300 0.013 0.000 0.986 293 D CA 0.501 54.507 54.000 0.010 0.000 0.899 293 D CB 0.060 40.867 40.800 0.012 0.000 0.902 293 D HN 0.113 nan 8.370 nan 0.000 0.530 294 R N 0.539 121.054 120.500 0.025 0.000 2.159 294 R HA -0.070 4.266 4.340 -0.007 0.000 0.237 294 R C 0.714 177.027 176.300 0.022 0.000 1.131 294 R CA 0.938 57.053 56.100 0.025 0.000 0.982 294 R CB 0.061 30.383 30.300 0.037 0.000 0.868 294 R HN 0.322 nan 8.270 nan 0.000 0.453 295 K N 0.607 121.019 120.400 0.021 0.000 2.443 295 K HA 0.451 4.767 4.320 -0.007 0.000 0.251 295 K C -2.775 173.830 176.600 0.009 0.000 0.972 295 K CA -2.077 54.228 56.287 0.030 0.000 0.833 295 K CB 1.534 34.064 32.500 0.050 0.000 1.317 295 K HN -0.273 nan 8.250 nan 0.000 0.441 296 P HA 0.005 nan 4.420 nan 0.000 0.269 296 P C -0.981 176.235 177.300 -0.140 0.000 1.209 296 P CA -0.226 62.819 63.100 -0.092 0.000 0.776 296 P CB 0.458 32.132 31.700 -0.042 0.000 0.876 297 R N 2.254 122.562 120.500 -0.320 0.000 2.514 297 R HA 0.535 4.871 4.340 -0.007 0.000 0.301 297 R C -1.311 174.707 176.300 -0.470 0.000 0.962 297 R CA -0.698 55.263 56.100 -0.231 0.000 0.882 297 R CB 0.314 30.539 30.300 -0.125 0.000 1.143 297 R HN 0.444 nan 8.270 nan 0.000 0.452 298 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 298 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 298 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 298 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 298 Y HN 0.000 nan 8.280 nan 0.000 0.758