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 1rcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPARALIDL QALRHNYRLA REATGARALA VIKADAYGHG AVRCAEALAA DATA SEQUENCE EADGFAVACI EEGLELREAG IRQPILLLEG FFEASELELI VAHDFWCVVH DATA SEQUENCE CAWQLEAIER ASLARPLNVW LXMDSGMHRV GFFPEDFRAA HERLRASGKV DATA SEQUENCE AKIVMMSHFS RADELDCPRT EEQLAAFSAA SQGLEGEISL RNSPAVLGWP DATA SEQUENCE KVPSDWVRPG ILLYGATPFE RAHPLADRLR PVMTLESKVI SVRDLPAGEP DATA SEQUENCE VGYGARYSTE RRQRIGVVAM GYADGYPRHA ADGTLVFIDG KPGRLVGRVS DATA SEQUENCE MDMLTVDLTD HPQAGLGSRV ELWGPNVPVG ALAAQFGSIP YQLLCNLKRV DATA SEQUENCE PRVYSGA 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 R N 1.833 122.310 120.500 -0.037 0.000 2.570 2 R HA 0.282 4.633 4.340 0.019 0.000 0.277 2 R C -1.672 174.597 176.300 -0.051 0.000 1.039 2 R CA -0.767 55.305 56.100 -0.047 0.000 1.065 2 R CB 0.589 30.859 30.300 -0.050 0.000 0.964 2 R HN 0.494 nan 8.270 nan 0.000 0.428 3 P HA 0.024 nan 4.420 nan 0.000 0.245 3 P C -0.439 176.816 177.300 -0.074 0.000 1.212 3 P CA 0.208 63.272 63.100 -0.060 0.000 0.774 3 P CB 0.291 31.956 31.700 -0.059 0.000 0.999 4 A N 1.834 124.604 122.820 -0.083 0.000 2.462 4 A HA 0.398 4.729 4.320 0.019 0.000 0.243 4 A C 0.713 178.238 177.584 -0.098 0.000 1.076 4 A CA 0.048 52.023 52.037 -0.102 0.000 0.773 4 A CB -0.111 18.828 19.000 -0.103 0.000 1.010 4 A HN 0.360 nan 8.150 nan 0.000 0.493 5 R N 0.125 120.553 120.500 -0.119 0.000 2.728 5 R HA 0.692 5.044 4.340 0.019 0.000 0.274 5 R C -1.240 174.971 176.300 -0.148 0.000 1.032 5 R CA -0.432 55.599 56.100 -0.115 0.000 0.866 5 R CB 1.291 31.535 30.300 -0.093 0.000 1.263 5 R HN 1.166 nan 8.270 nan 0.000 0.475 6 A N 2.531 125.262 122.820 -0.147 0.000 2.311 6 A HA 0.545 4.876 4.320 0.019 0.000 0.306 6 A C -0.562 176.925 177.584 -0.162 0.000 1.189 6 A CA -0.890 51.050 52.037 -0.162 0.000 0.791 6 A CB 0.846 19.752 19.000 -0.157 0.000 1.172 6 A HN 0.558 nan 8.150 nan 0.000 0.481 7 L N 3.471 124.620 121.223 -0.123 0.000 2.305 7 L HA 0.415 4.766 4.340 0.019 0.000 0.281 7 L C -0.550 176.270 176.870 -0.084 0.000 1.085 7 L CA -0.479 54.297 54.840 -0.108 0.000 0.813 7 L CB 0.899 42.924 42.059 -0.056 0.000 1.157 7 L HN 0.478 nan 8.230 nan 0.000 0.436 8 I N 2.658 123.144 120.570 -0.140 0.000 2.382 8 I HA 0.174 4.355 4.170 0.019 0.000 0.285 8 I C -0.343 175.822 176.117 0.080 0.000 1.007 8 I CA -0.364 60.919 61.300 -0.028 0.000 1.142 8 I CB 1.397 39.278 38.000 -0.198 0.000 1.289 8 I HN 0.512 nan 8.210 nan 0.000 0.453 9 D N 7.021 127.490 120.400 0.116 0.000 2.411 9 D HA 0.224 4.875 4.640 0.019 0.000 0.225 9 D C 1.007 177.385 176.300 0.129 0.000 1.156 9 D CA -0.191 53.873 54.000 0.106 0.000 0.874 9 D CB 0.964 41.810 40.800 0.077 0.000 1.034 9 D HN 0.436 nan 8.370 nan 0.000 0.502 10 L N 2.686 123.996 121.223 0.146 0.000 2.291 10 L HA -0.097 4.254 4.340 0.019 0.000 0.214 10 L C 2.404 179.329 176.870 0.092 0.000 1.120 10 L CA 0.472 55.391 54.840 0.132 0.000 0.799 10 L CB -0.246 41.893 42.059 0.134 0.000 0.925 10 L HN 0.483 nan 8.230 nan 0.000 0.446 11 Q N 1.111 120.960 119.800 0.082 0.000 2.079 11 Q HA -0.206 4.145 4.340 0.019 0.000 0.200 11 Q C 2.201 178.256 176.000 0.091 0.000 0.974 11 Q CA 1.912 57.760 55.803 0.075 0.000 0.840 11 Q CB 0.004 28.776 28.738 0.056 0.000 0.898 11 Q HN 0.466 nan 8.270 nan 0.000 0.430 12 A N 1.326 124.191 122.820 0.075 0.000 1.902 12 A HA -0.160 4.171 4.320 0.019 0.000 0.217 12 A C 2.143 179.789 177.584 0.103 0.000 1.181 12 A CA 1.373 53.454 52.037 0.074 0.000 0.623 12 A CB -0.787 18.241 19.000 0.048 0.000 0.818 12 A HN 0.443 nan 8.150 nan 0.000 0.443 13 L N -0.050 121.218 121.223 0.075 0.000 2.012 13 L HA -0.191 4.160 4.340 0.019 0.000 0.210 13 L C 2.526 179.430 176.870 0.057 0.000 1.073 13 L CA 2.138 56.995 54.840 0.028 0.000 0.748 13 L CB -0.462 41.615 42.059 0.031 0.000 0.891 13 L HN 0.358 nan 8.230 nan 0.000 0.431 14 R N -1.569 118.982 120.500 0.084 0.000 2.081 14 R HA -0.201 4.151 4.340 0.019 0.000 0.235 14 R C 2.416 178.793 176.300 0.129 0.000 1.131 14 R CA 1.352 57.511 56.100 0.099 0.000 0.960 14 R CB -0.951 29.398 30.300 0.081 0.000 0.856 14 R HN 0.592 nan 8.270 nan 0.000 0.436 15 H N 1.288 120.384 119.070 0.043 0.000 2.319 15 H HA -0.127 4.440 4.556 0.019 0.000 0.297 15 H C 1.277 176.617 175.328 0.019 0.000 1.097 15 H CA 1.824 57.891 56.048 0.030 0.000 1.285 15 H CB 0.152 29.926 29.762 0.019 0.000 1.368 15 H HN 0.172 nan 8.280 nan 0.000 0.495 16 N N 0.095 118.834 118.700 0.065 0.000 2.216 16 N HA -0.149 4.602 4.740 0.019 0.000 0.183 16 N C 1.958 177.421 175.510 -0.078 0.000 1.017 16 N CA 0.902 53.938 53.050 -0.024 0.000 0.861 16 N CB -0.923 37.564 38.487 -0.001 0.000 0.986 16 N HN 0.435 nan 8.380 nan 0.000 0.428 17 Y N 2.410 122.630 120.300 -0.133 0.000 2.128 17 Y HA -0.169 4.392 4.550 0.018 0.000 0.284 17 Y C 2.324 178.152 175.900 -0.119 0.000 1.154 17 Y CA 1.712 59.737 58.100 -0.125 0.000 1.149 17 Y CB -0.074 38.326 38.460 -0.100 0.000 0.976 17 Y HN -0.060 nan 8.280 nan 0.000 0.505 18 R N -0.020 120.436 120.500 -0.074 0.000 2.081 18 R HA -0.179 4.172 4.340 0.019 0.000 0.235 18 R C 2.403 178.562 176.300 -0.235 0.000 1.131 18 R CA 1.643 57.654 56.100 -0.148 0.000 0.960 18 R CB -0.716 29.537 30.300 -0.078 0.000 0.856 18 R HN 0.458 nan 8.270 nan 0.000 0.436 19 L N 0.601 121.658 121.223 -0.277 0.000 2.043 19 L HA -0.226 4.125 4.340 0.019 0.000 0.212 19 L C 2.394 179.150 176.870 -0.190 0.000 1.075 19 L CA 1.763 56.463 54.840 -0.234 0.000 0.752 19 L CB -0.371 41.545 42.059 -0.237 0.000 0.891 19 L HN 0.226 nan 8.230 nan 0.000 0.432 20 A N -0.242 122.436 122.820 -0.237 0.000 1.902 20 A HA -0.240 4.092 4.320 0.019 0.000 0.217 20 A C 2.360 179.803 177.584 -0.235 0.000 1.181 20 A CA 1.784 53.688 52.037 -0.221 0.000 0.623 20 A CB -0.585 18.255 19.000 -0.267 0.000 0.818 20 A HN 0.480 nan 8.150 nan 0.000 0.443 21 R N -0.806 119.489 120.500 -0.343 0.000 2.073 21 R HA -0.140 4.211 4.340 0.019 0.000 0.234 21 R C 2.381 178.584 176.300 -0.162 0.000 1.134 21 R CA 1.508 57.445 56.100 -0.272 0.000 0.952 21 R CB -0.265 29.850 30.300 -0.308 0.000 0.850 21 R HN 0.773 nan 8.270 nan 0.000 0.433 22 E N 0.304 120.415 120.200 -0.147 0.000 2.077 22 E HA -0.176 4.186 4.350 0.019 0.000 0.193 22 E C 1.690 178.247 176.600 -0.073 0.000 0.989 22 E CA 1.232 57.574 56.400 -0.096 0.000 0.800 22 E CB -0.007 29.638 29.700 -0.092 0.000 0.746 22 E HN 0.358 nan 8.360 nan 0.000 0.452 23 A N 0.356 123.132 122.820 -0.072 0.000 2.067 23 A HA -0.113 4.218 4.320 0.019 0.000 0.219 23 A C 2.193 179.762 177.584 -0.025 0.000 1.158 23 A CA 1.961 53.977 52.037 -0.036 0.000 0.661 23 A CB -0.429 18.559 19.000 -0.020 0.000 0.801 23 A HN 0.496 nan 8.150 nan 0.000 0.452 24 T N -5.874 108.653 114.554 -0.045 0.000 2.978 24 T HA 0.409 4.771 4.350 0.019 0.000 0.248 24 T C 1.531 176.206 174.700 -0.041 0.000 1.018 24 T CA 1.096 63.179 62.100 -0.029 0.000 1.026 24 T CB 0.043 68.893 68.868 -0.030 0.000 1.032 24 T HN 1.579 nan 8.240 nan 0.000 0.485 25 G N 1.754 110.516 108.800 -0.063 0.000 2.155 25 G HA2 -0.015 3.956 3.960 0.019 0.000 0.257 25 G HA3 -0.015 3.956 3.960 0.019 0.000 0.257 25 G C 0.244 175.090 174.900 -0.091 0.000 0.983 25 G CA 0.164 45.223 45.100 -0.068 0.000 0.676 25 G HN 1.213 nan 8.290 nan 0.000 0.528 26 A N -0.527 122.228 122.820 -0.108 0.000 2.299 26 A HA 0.870 5.201 4.320 0.019 0.000 0.332 26 A C 0.608 178.067 177.584 -0.209 0.000 1.131 26 A CA -0.577 51.369 52.037 -0.151 0.000 0.844 26 A CB 0.799 19.741 19.000 -0.095 0.000 1.251 26 A HN 0.420 nan 8.150 nan 0.000 0.486 27 R N -0.277 120.005 120.500 -0.362 0.000 2.594 27 R HA 0.474 4.825 4.340 0.019 0.000 0.272 27 R C -0.232 175.980 176.300 -0.147 0.000 1.074 27 R CA 0.329 56.164 56.100 -0.442 0.000 1.105 27 R CB 0.942 30.532 30.300 -1.183 0.000 1.008 27 R HN 0.776 nan 8.270 nan 0.000 0.472 28 A N 3.889 126.731 122.820 0.038 0.000 2.359 28 A HA 0.411 4.742 4.320 0.019 0.000 0.303 28 A C -0.621 177.181 177.584 0.363 0.000 1.066 28 A CA -0.747 51.389 52.037 0.165 0.000 0.730 28 A CB 0.929 19.840 19.000 -0.149 0.000 1.211 28 A HN 0.595 nan 8.150 nan 0.000 0.439 29 L N 2.541 123.995 121.223 0.385 0.000 2.278 29 L HA 0.480 4.831 4.340 0.019 0.000 0.287 29 L C 0.874 177.843 176.870 0.164 0.000 1.072 29 L CA -0.371 54.606 54.840 0.227 0.000 0.819 29 L CB 1.388 43.539 42.059 0.154 0.000 1.176 29 L HN 0.816 nan 8.230 nan 0.000 0.435 30 A N 4.619 127.486 122.820 0.078 0.000 2.396 30 A HA 0.393 4.724 4.320 0.019 0.000 0.279 30 A C 0.025 177.691 177.584 0.137 0.000 1.165 30 A CA -0.377 51.728 52.037 0.113 0.000 0.824 30 A CB 0.113 19.130 19.000 0.029 0.000 1.100 30 A HN 0.469 nan 8.150 nan 0.000 0.516 31 V N 5.082 125.046 119.914 0.084 0.000 2.405 31 V HA 0.187 4.318 4.120 0.019 0.000 0.264 31 V C 0.787 176.951 176.094 0.117 0.000 1.048 31 V CA 0.530 62.894 62.300 0.107 0.000 0.966 31 V CB 0.020 31.919 31.823 0.127 0.000 1.015 31 V HN 0.816 nan 8.190 nan 0.000 0.477 32 I N 2.363 123.041 120.570 0.181 0.000 3.621 32 I HA 0.377 4.559 4.170 0.019 0.000 0.325 32 I C 0.819 177.057 176.117 0.202 0.000 1.554 32 I CA -0.706 60.717 61.300 0.205 0.000 1.053 32 I CB 0.061 38.153 38.000 0.155 0.000 1.302 32 I HN 0.540 nan 8.210 nan 0.000 0.518 33 K N 1.956 122.503 120.400 0.244 0.000 2.344 33 K HA 0.375 4.707 4.320 0.019 0.000 0.260 33 K C 0.786 177.520 176.600 0.222 0.000 0.988 33 K CA 0.400 56.802 56.287 0.191 0.000 0.909 33 K CB 0.361 32.960 32.500 0.165 0.000 0.968 33 K HN 0.435 nan 8.250 nan 0.000 0.505 34 A N 1.305 124.189 122.820 0.106 0.000 2.687 34 A HA -0.199 4.132 4.320 0.019 0.000 0.299 34 A C 0.227 177.870 177.584 0.099 0.000 1.497 34 A CA 1.318 53.395 52.037 0.068 0.000 0.751 34 A CB -2.301 16.703 19.000 0.007 0.000 1.048 34 A HN 1.071 nan 8.150 nan 0.000 0.464 35 D N -2.647 117.806 120.400 0.088 0.000 2.699 35 D HA 0.077 4.728 4.640 0.019 0.000 0.239 35 D C 0.589 176.971 176.300 0.137 0.000 1.136 35 D CA 2.552 56.603 54.000 0.086 0.000 0.668 35 D CB -1.527 39.310 40.800 0.063 0.000 1.060 35 D HN 2.376 nan 8.370 nan 0.000 0.429 36 A N 0.947 123.874 122.820 0.178 0.000 2.610 36 A HA -0.197 4.134 4.320 0.019 0.000 0.299 36 A C 0.736 178.377 177.584 0.096 0.000 1.487 36 A CA 1.203 53.368 52.037 0.213 0.000 0.743 36 A CB -2.087 17.059 19.000 0.243 0.000 1.070 36 A HN 1.215 nan 8.150 nan 0.000 0.439 37 Y N -2.905 117.339 120.300 -0.094 0.000 3.305 37 Y HA -0.150 4.411 4.550 0.019 0.000 0.212 37 Y C 1.989 177.834 175.900 -0.091 0.000 1.248 37 Y CA 1.858 59.865 58.100 -0.155 0.000 1.359 37 Y CB -1.917 36.295 38.460 -0.413 0.000 1.407 37 Y HN 2.374 nan 8.280 nan 0.000 0.572 38 G N -1.753 107.102 108.800 0.091 0.000 2.205 38 G HA2 -0.421 3.550 3.960 0.019 0.000 0.261 38 G HA3 -0.421 3.550 3.960 0.019 0.000 0.261 38 G C 0.690 175.565 174.900 -0.042 0.000 0.980 38 G CA 0.691 45.794 45.100 0.005 0.000 0.632 38 G HN 0.623 nan 8.290 nan 0.000 0.533 39 H N 0.242 119.310 119.070 -0.002 0.000 2.544 39 H HA 0.450 5.018 4.556 0.018 0.000 0.269 39 H C 1.627 177.083 175.328 0.213 0.000 0.970 39 H CA 1.551 57.649 56.048 0.083 0.000 1.219 39 H CB 0.543 30.360 29.762 0.093 0.000 1.421 39 H HN 1.496 nan 8.280 nan 0.000 0.555 40 G N 0.004 108.965 108.800 0.268 0.000 3.224 40 G HA2 0.078 4.049 3.960 0.019 0.000 0.684 40 G HA3 0.078 4.049 3.960 0.019 0.000 0.684 40 G C 0.748 175.725 174.900 0.128 0.000 1.180 40 G CA -0.139 45.091 45.100 0.218 0.000 1.099 40 G HN 0.456 nan 8.290 nan 0.000 0.476 41 A N 1.831 124.690 122.820 0.064 0.000 1.902 41 A HA 0.174 4.506 4.320 0.019 0.000 0.217 41 A C 2.638 180.164 177.584 -0.097 0.000 1.181 41 A CA 2.765 54.802 52.037 -0.000 0.000 0.623 41 A CB -0.297 18.692 19.000 -0.017 0.000 0.818 41 A HN 1.500 nan 8.150 nan 0.000 0.443 42 V N 0.116 119.969 119.914 -0.101 0.000 2.295 42 V HA -0.222 3.909 4.120 0.019 0.000 0.246 42 V C 2.758 178.738 176.094 -0.190 0.000 1.049 42 V CA 2.052 64.259 62.300 -0.156 0.000 1.024 42 V CB -0.762 30.987 31.823 -0.123 0.000 0.648 42 V HN 0.438 nan 8.190 nan 0.000 0.447 43 R N -0.587 119.783 120.500 -0.217 0.000 2.092 43 R HA -0.071 4.280 4.340 0.019 0.000 0.231 43 R C 2.260 178.447 176.300 -0.189 0.000 1.119 43 R CA 1.527 57.424 56.100 -0.338 0.000 0.970 43 R CB -1.534 28.249 30.300 -0.862 0.000 0.864 43 R HN 0.506 nan 8.270 nan 0.000 0.440 44 C N 0.163 119.420 119.300 -0.072 0.000 2.446 44 C HA 0.043 4.515 4.460 0.019 0.000 0.277 44 C C 2.840 177.792 174.990 -0.063 0.000 1.275 44 C CA 0.577 59.599 59.018 0.006 0.000 1.727 44 C CB -1.019 26.789 27.740 0.113 0.000 2.010 44 C HN 0.522 nan 8.230 nan 0.000 0.486 45 A N 0.737 123.424 122.820 -0.222 0.000 1.902 45 A HA -0.217 4.114 4.320 0.019 0.000 0.217 45 A C 1.993 179.440 177.584 -0.229 0.000 1.181 45 A CA 1.764 53.496 52.037 -0.507 0.000 0.623 45 A CB -0.588 17.839 19.000 -0.955 0.000 0.818 45 A HN 0.706 nan 8.150 nan 0.000 0.443 46 E N -0.346 119.746 120.200 -0.180 0.000 2.110 46 E HA -0.121 4.240 4.350 0.019 0.000 0.193 46 E C 2.251 178.823 176.600 -0.046 0.000 0.988 46 E CA 0.957 57.295 56.400 -0.104 0.000 0.804 46 E CB -0.273 29.357 29.700 -0.116 0.000 0.745 46 E HN 0.634 nan 8.360 nan 0.000 0.458 47 A N 0.682 123.476 122.820 -0.044 0.000 1.969 47 A HA -0.093 4.238 4.320 0.019 0.000 0.218 47 A C 2.028 179.613 177.584 0.001 0.000 1.169 47 A CA 0.927 52.958 52.037 -0.011 0.000 0.635 47 A CB -0.251 18.752 19.000 0.006 0.000 0.810 47 A HN 0.141 nan 8.150 nan 0.000 0.445 48 L N -1.211 120.024 121.223 0.019 0.000 2.529 48 L HA 0.101 4.453 4.340 0.019 0.000 0.223 48 L C 2.757 179.642 176.870 0.025 0.000 1.113 48 L CA 0.434 55.257 54.840 -0.028 0.000 0.861 48 L CB -0.242 41.780 42.059 -0.062 0.000 1.012 48 L HN 0.388 nan 8.230 nan 0.000 0.461 49 A N 0.815 123.717 122.820 0.136 0.000 1.917 49 A HA -0.272 4.059 4.320 0.019 0.000 0.219 49 A C 2.493 180.107 177.584 0.050 0.000 1.182 49 A CA 2.037 54.167 52.037 0.155 0.000 0.633 49 A CB -0.544 18.515 19.000 0.098 0.000 0.819 49 A HN 0.398 nan 8.150 nan 0.000 0.448 50 A N -0.221 122.611 122.820 0.020 0.000 2.067 50 A HA -0.060 4.271 4.320 0.019 0.000 0.219 50 A C 1.831 179.417 177.584 0.003 0.000 1.158 50 A CA 1.648 53.692 52.037 0.013 0.000 0.661 50 A CB -0.324 18.684 19.000 0.013 0.000 0.801 50 A HN 0.818 nan 8.150 nan 0.000 0.452 51 E N -1.475 118.709 120.200 -0.027 0.000 2.606 51 E HA 0.472 4.833 4.350 0.019 0.000 0.224 51 E C 0.513 177.090 176.600 -0.038 0.000 0.930 51 E CA 0.248 56.643 56.400 -0.008 0.000 1.125 51 E CB 0.035 29.753 29.700 0.030 0.000 1.123 51 E HN 0.341 nan 8.360 nan 0.000 0.522 52 A N 1.681 124.372 122.820 -0.215 0.000 2.401 52 A HA 0.122 4.453 4.320 0.019 0.000 0.259 52 A C 0.499 177.992 177.584 -0.152 0.000 1.103 52 A CA -0.269 51.544 52.037 -0.374 0.000 0.789 52 A CB 0.391 18.893 19.000 -0.831 0.000 1.035 52 A HN 0.162 nan 8.150 nan 0.000 0.491 53 D N 1.256 121.677 120.400 0.037 0.000 2.264 53 D HA 0.179 4.830 4.640 0.019 0.000 0.208 53 D C 0.938 177.298 176.300 0.099 0.000 0.966 53 D CA 1.846 55.930 54.000 0.140 0.000 0.864 53 D CB 0.261 41.206 40.800 0.241 0.000 0.933 53 D HN 0.862 nan 8.370 nan 0.000 0.499 54 G N -0.683 107.982 108.800 -0.225 0.000 2.320 54 G HA2 0.345 4.317 3.960 0.019 0.000 0.297 54 G HA3 0.345 4.317 3.960 0.019 0.000 0.297 54 G C -1.851 172.581 174.900 -0.780 0.000 1.344 54 G CA -1.012 43.843 45.100 -0.409 0.000 0.851 54 G HN -0.015 nan 8.290 nan 0.000 0.567 55 F N -0.028 119.865 119.950 -0.094 0.000 2.593 55 F HA 0.879 5.417 4.527 0.018 0.000 0.320 55 F C 0.561 176.284 175.800 -0.127 0.000 1.060 55 F CA -0.301 57.648 58.000 -0.084 0.000 0.940 55 F CB 2.630 41.573 39.000 -0.093 0.000 1.268 55 F HN 0.860 nan 8.300 nan 0.000 0.475 56 A N 1.173 124.054 122.820 0.102 0.000 2.414 56 A HA 0.905 5.236 4.320 0.019 0.000 0.306 56 A C -1.202 176.395 177.584 0.021 0.000 1.054 56 A CA -0.670 51.356 52.037 -0.017 0.000 0.724 56 A CB 1.498 20.460 19.000 -0.063 0.000 1.267 56 A HN 1.040 nan 8.150 nan 0.000 0.418 57 V N -1.739 118.150 119.914 -0.041 0.000 3.167 57 V HA 0.897 5.028 4.120 0.019 0.000 0.310 57 V C 0.741 176.816 176.094 -0.033 0.000 1.207 57 V CA -0.080 62.205 62.300 -0.025 0.000 1.059 57 V CB 1.288 33.065 31.823 -0.077 0.000 1.079 57 V HN 1.598 nan 8.190 nan 0.000 0.446 58 A N -0.240 122.582 122.820 0.004 0.000 2.123 58 A HA 0.542 4.873 4.320 0.019 0.000 0.214 58 A C 0.977 178.622 177.584 0.103 0.000 1.152 58 A CA 1.086 53.147 52.037 0.041 0.000 0.728 58 A CB -0.939 18.093 19.000 0.053 0.000 0.814 58 A HN 2.084 nan 8.150 nan 0.000 0.464 59 C N -4.684 114.648 119.300 0.053 0.000 3.292 59 C HA 0.509 4.980 4.460 0.019 0.000 0.338 59 C C 1.198 176.172 174.990 -0.026 0.000 1.323 59 C CA -0.567 58.544 59.018 0.155 0.000 1.232 59 C CB 0.200 28.081 27.740 0.235 0.000 1.517 59 C HN 0.374 nan 8.230 nan 0.000 0.470 60 I N 1.082 121.668 120.570 0.026 0.000 2.361 60 I HA -0.152 4.029 4.170 0.019 0.000 0.251 60 I C 2.377 178.434 176.117 -0.101 0.000 1.133 60 I CA 1.885 63.123 61.300 -0.103 0.000 1.413 60 I CB -0.061 37.986 38.000 0.078 0.000 1.073 60 I HN 0.870 nan 8.210 nan 0.000 0.424 61 E N 0.412 120.595 120.200 -0.028 0.000 2.072 61 E HA -0.245 4.117 4.350 0.019 0.000 0.191 61 E C 1.973 178.533 176.600 -0.066 0.000 0.985 61 E CA 1.294 57.674 56.400 -0.034 0.000 0.801 61 E CB -0.075 29.614 29.700 -0.018 0.000 0.750 61 E HN 0.594 nan 8.360 nan 0.000 0.452 62 E N 0.120 120.272 120.200 -0.079 0.000 2.153 62 E HA -0.148 4.213 4.350 0.019 0.000 0.194 62 E C 2.165 178.678 176.600 -0.144 0.000 0.988 62 E CA 0.842 57.189 56.400 -0.088 0.000 0.811 62 E CB -0.159 29.503 29.700 -0.064 0.000 0.746 62 E HN 0.304 nan 8.360 nan 0.000 0.466 63 G N 1.283 109.921 108.800 -0.271 0.000 2.404 63 G HA2 -0.220 3.751 3.960 0.019 0.000 0.215 63 G HA3 -0.220 3.751 3.960 0.019 0.000 0.215 63 G C 1.580 176.442 174.900 -0.063 0.000 1.174 63 G CA 0.345 45.184 45.100 -0.436 0.000 0.780 63 G HN 0.085 nan 8.290 nan 0.000 0.537 64 L N 0.175 121.380 121.223 -0.029 0.000 2.131 64 L HA -0.037 4.315 4.340 0.019 0.000 0.210 64 L C 2.726 179.572 176.870 -0.040 0.000 1.092 64 L CA 1.289 56.124 54.840 -0.009 0.000 0.759 64 L CB -0.324 41.705 42.059 -0.049 0.000 0.903 64 L HN 0.350 nan 8.230 nan 0.000 0.435 65 E N 0.687 120.858 120.200 -0.047 0.000 2.085 65 E HA -0.236 4.126 4.350 0.019 0.000 0.194 65 E C 2.315 178.880 176.600 -0.058 0.000 0.994 65 E CA 1.231 57.601 56.400 -0.049 0.000 0.801 65 E CB -0.004 29.664 29.700 -0.052 0.000 0.743 65 E HN 0.479 nan 8.360 nan 0.000 0.453 66 L N 0.192 121.374 121.223 -0.068 0.000 2.056 66 L HA -0.144 4.207 4.340 0.019 0.000 0.207 66 L C 2.823 179.664 176.870 -0.048 0.000 1.078 66 L CA 0.780 55.563 54.840 -0.094 0.000 0.749 66 L CB -0.459 41.520 42.059 -0.135 0.000 0.901 66 L HN 0.066 nan 8.230 nan 0.000 0.433 67 R N 0.328 120.832 120.500 0.007 0.000 2.081 67 R HA -0.202 4.150 4.340 0.019 0.000 0.235 67 R C 2.047 178.348 176.300 0.001 0.000 1.131 67 R CA 1.406 57.516 56.100 0.016 0.000 0.960 67 R CB -0.610 29.692 30.300 0.004 0.000 0.856 67 R HN 0.487 nan 8.270 nan 0.000 0.436 68 E N 0.572 120.762 120.200 -0.016 0.000 2.160 68 E HA -0.135 4.226 4.350 0.019 0.000 0.195 68 E C 1.418 178.008 176.600 -0.017 0.000 0.991 68 E CA 1.203 57.598 56.400 -0.007 0.000 0.810 68 E CB 0.029 29.721 29.700 -0.013 0.000 0.742 68 E HN 0.307 nan 8.360 nan 0.000 0.466 69 A N -0.180 122.618 122.820 -0.036 0.000 2.238 69 A HA 0.225 4.557 4.320 0.019 0.000 0.208 69 A C 1.649 179.206 177.584 -0.044 0.000 1.177 69 A CA 0.963 52.971 52.037 -0.048 0.000 0.804 69 A CB -0.217 18.737 19.000 -0.076 0.000 0.823 69 A HN 0.492 nan 8.150 nan 0.000 0.482 70 G N -1.096 107.686 108.800 -0.030 0.000 2.148 70 G HA2 -0.151 3.820 3.960 0.019 0.000 0.203 70 G HA3 -0.151 3.820 3.960 0.019 0.000 0.203 70 G C -0.057 174.830 174.900 -0.022 0.000 0.993 70 G CA -0.066 45.022 45.100 -0.020 0.000 0.661 70 G HN 0.272 nan 8.290 nan 0.000 0.518 71 I N 1.285 121.832 120.570 -0.039 0.000 2.517 71 I HA 0.257 4.439 4.170 0.019 0.000 0.285 71 I C 1.336 177.462 176.117 0.015 0.000 1.106 71 I CA 0.064 61.346 61.300 -0.031 0.000 1.402 71 I CB 0.973 38.902 38.000 -0.118 0.000 1.399 71 I HN 0.070 nan 8.210 nan 0.000 0.535 72 R N 3.659 124.180 120.500 0.035 0.000 2.335 72 R HA 0.148 4.499 4.340 0.019 0.000 0.210 72 R C 0.349 176.670 176.300 0.034 0.000 0.892 72 R CA -0.142 55.975 56.100 0.028 0.000 1.048 72 R CB -0.021 30.292 30.300 0.023 0.000 1.067 72 R HN 0.552 nan 8.270 nan 0.000 0.524 73 Q N 1.313 121.165 119.800 0.085 0.000 2.454 73 Q HA 0.170 4.521 4.340 0.019 0.000 0.247 73 Q C -2.263 173.708 176.000 -0.048 0.000 1.028 73 Q CA -1.359 54.477 55.803 0.056 0.000 0.910 73 Q CB -0.271 28.541 28.738 0.123 0.000 1.276 73 Q HN -0.069 nan 8.270 nan 0.000 0.489 74 P HA 0.006 nan 4.420 nan 0.000 0.265 74 P C -0.861 176.178 177.300 -0.435 0.000 1.187 74 P CA 0.627 63.331 63.100 -0.662 0.000 0.766 74 P CB 0.416 31.338 31.700 -1.297 0.000 0.820 75 I N 2.765 123.096 120.570 -0.397 0.000 2.478 75 I HA 0.277 4.458 4.170 0.019 0.000 0.287 75 I C -0.554 175.434 176.117 -0.216 0.000 1.042 75 I CA -0.979 60.230 61.300 -0.151 0.000 1.067 75 I CB 1.729 39.781 38.000 0.087 0.000 1.233 75 I HN 0.130 nan 8.210 nan 0.000 0.431 76 L N 7.714 128.782 121.223 -0.259 0.000 2.275 76 L HA 0.492 4.843 4.340 0.019 0.000 0.288 76 L C -0.719 176.007 176.870 -0.240 0.000 1.046 76 L CA -0.118 54.547 54.840 -0.291 0.000 0.805 76 L CB 1.015 42.747 42.059 -0.546 0.000 1.193 76 L HN 0.443 nan 8.230 nan 0.000 0.426 77 L N 6.977 128.082 121.223 -0.197 0.000 2.312 77 L HA 0.202 4.553 4.340 0.019 0.000 0.287 77 L C 1.101 177.884 176.870 -0.144 0.000 1.091 77 L CA -0.254 54.482 54.840 -0.173 0.000 0.846 77 L CB 0.596 42.568 42.059 -0.145 0.000 1.219 77 L HN 0.773 nan 8.230 nan 0.000 0.439 78 L N 2.106 123.250 121.223 -0.131 0.000 2.275 78 L HA -0.107 4.244 4.340 0.019 0.000 0.215 78 L C 1.509 178.313 176.870 -0.110 0.000 1.119 78 L CA 1.307 56.075 54.840 -0.122 0.000 0.790 78 L CB -0.087 41.908 42.059 -0.107 0.000 0.919 78 L HN 0.692 nan 8.230 nan 0.000 0.443 79 E N -0.738 119.390 120.200 -0.119 0.000 2.538 79 E HA 0.242 4.603 4.350 0.019 0.000 0.207 79 E C 1.056 177.499 176.600 -0.262 0.000 1.002 79 E CA 0.306 56.603 56.400 -0.172 0.000 0.952 79 E CB 0.641 30.251 29.700 -0.150 0.000 1.031 79 E HN 0.382 nan 8.360 nan 0.000 0.476 80 G N 2.305 110.961 108.800 -0.240 0.000 2.569 80 G HA2 -0.322 3.649 3.960 0.019 0.000 0.259 80 G HA3 -0.322 3.649 3.960 0.019 0.000 0.259 80 G C -0.162 174.516 174.900 -0.370 0.000 1.263 80 G CA 0.009 44.920 45.100 -0.315 0.000 0.928 80 G HN 0.299 nan 8.290 nan 0.000 0.572 81 F N -1.413 118.350 119.950 -0.311 0.000 2.397 81 F HA 0.800 5.338 4.527 0.018 0.000 0.331 81 F C 0.851 176.518 175.800 -0.221 0.000 1.090 81 F CA -1.333 56.556 58.000 -0.185 0.000 1.065 81 F CB 0.749 39.742 39.000 -0.011 0.000 1.184 81 F HN 0.195 nan 8.300 nan 0.000 0.499 82 F N -0.263 119.926 119.950 0.399 0.000 2.656 82 F HA 0.275 4.812 4.527 0.017 0.000 0.291 82 F C 0.309 176.418 175.800 0.515 0.000 1.122 82 F CA -0.003 58.252 58.000 0.424 0.000 1.427 82 F CB 0.167 39.301 39.000 0.223 0.000 1.125 82 F HN 0.441 nan 8.300 nan 0.000 0.583 83 E N -0.603 120.002 120.200 0.675 0.000 2.292 83 E HA 0.488 4.849 4.350 0.019 0.000 0.272 83 E C 0.199 177.081 176.600 0.470 0.000 0.881 83 E CA -0.389 56.290 56.400 0.465 0.000 0.754 83 E CB 2.019 31.875 29.700 0.261 0.000 1.201 83 E HN -0.040 nan 8.360 nan 0.000 0.425 84 A N 1.839 124.891 122.820 0.387 0.000 2.070 84 A HA -0.180 4.152 4.320 0.019 0.000 0.220 84 A C 2.025 179.586 177.584 -0.039 0.000 1.159 84 A CA 1.901 53.989 52.037 0.085 0.000 0.656 84 A CB -0.560 18.527 19.000 0.145 0.000 0.800 84 A HN 0.589 nan 8.150 nan 0.000 0.453 85 S N -0.006 115.726 115.700 0.053 0.000 2.469 85 S HA -0.149 4.332 4.470 0.019 0.000 0.238 85 S C 1.313 175.933 174.600 0.033 0.000 0.998 85 S CA 1.197 59.417 58.200 0.033 0.000 0.957 85 S CB -0.430 62.803 63.200 0.056 0.000 0.764 85 S HN 0.710 nan 8.310 nan 0.000 0.514 86 E N 1.029 121.261 120.200 0.054 0.000 2.347 86 E HA 0.072 4.434 4.350 0.019 0.000 0.196 86 E C 1.702 178.309 176.600 0.013 0.000 1.008 86 E CA 0.531 56.979 56.400 0.080 0.000 0.852 86 E CB -0.361 29.448 29.700 0.182 0.000 0.783 86 E HN 0.535 nan 8.360 nan 0.000 0.505 87 L N 0.953 122.096 121.223 -0.133 0.000 2.083 87 L HA -0.214 4.137 4.340 0.019 0.000 0.209 87 L C 2.240 179.081 176.870 -0.050 0.000 1.083 87 L CA 1.275 56.015 54.840 -0.166 0.000 0.752 87 L CB -0.238 41.632 42.059 -0.315 0.000 0.899 87 L HN 0.142 nan 8.230 nan 0.000 0.433 88 E N -0.110 120.074 120.200 -0.027 0.000 2.110 88 E HA -0.205 4.157 4.350 0.019 0.000 0.193 88 E C 2.293 178.902 176.600 0.015 0.000 0.988 88 E CA 0.989 57.383 56.400 -0.011 0.000 0.804 88 E CB -0.032 29.662 29.700 -0.009 0.000 0.745 88 E HN 0.476 nan 8.360 nan 0.000 0.458 89 L N 0.523 121.789 121.223 0.071 0.000 2.240 89 L HA -0.063 4.288 4.340 0.019 0.000 0.211 89 L C 2.255 179.238 176.870 0.189 0.000 1.106 89 L CA 0.326 55.255 54.840 0.149 0.000 0.793 89 L CB -0.087 42.120 42.059 0.246 0.000 0.927 89 L HN 0.168 nan 8.230 nan 0.000 0.446 90 I N -0.929 119.758 120.570 0.195 0.000 2.226 90 I HA -0.272 3.909 4.170 0.019 0.000 0.245 90 I C 2.389 178.564 176.117 0.096 0.000 1.100 90 I CA 1.077 62.539 61.300 0.271 0.000 1.374 90 I CB -0.147 38.007 38.000 0.257 0.000 1.057 90 I HN 0.007 nan 8.210 nan 0.000 0.413 91 V N 0.872 120.810 119.914 0.040 0.000 2.307 91 V HA -0.266 3.866 4.120 0.019 0.000 0.245 91 V C 2.650 178.702 176.094 -0.071 0.000 1.045 91 V CA 1.985 64.285 62.300 -0.001 0.000 1.024 91 V CB -0.928 30.889 31.823 -0.010 0.000 0.651 91 V HN 0.491 nan 8.190 nan 0.000 0.449 92 A N -1.414 121.336 122.820 -0.116 0.000 1.969 92 A HA -0.202 4.129 4.320 0.019 0.000 0.218 92 A C 1.938 179.287 177.584 -0.391 0.000 1.169 92 A CA 1.407 53.304 52.037 -0.233 0.000 0.635 92 A CB -0.593 18.247 19.000 -0.267 0.000 0.810 92 A HN 0.690 nan 8.150 nan 0.000 0.445 93 H N -1.406 117.462 119.070 -0.337 0.000 2.529 93 H HA 0.076 4.643 4.556 0.018 0.000 0.277 93 H C -0.147 174.789 175.328 -0.653 0.000 1.004 93 H CA 0.577 56.267 56.048 -0.596 0.000 1.167 93 H CB 0.163 29.288 29.762 -1.062 0.000 1.445 93 H HN 0.475 nan 8.280 nan 0.000 0.554 94 D N 0.376 120.611 120.400 -0.275 0.000 2.689 94 D HA -0.216 4.435 4.640 0.019 0.000 0.237 94 D C -0.960 175.303 176.300 -0.061 0.000 1.148 94 D CA 0.254 54.191 54.000 -0.106 0.000 0.656 94 D CB -1.723 39.038 40.800 -0.064 0.000 1.050 94 D HN 0.069 nan 8.370 nan 0.000 0.426 95 F N 0.274 120.273 119.950 0.082 0.000 2.427 95 F HA 0.351 4.890 4.527 0.019 0.000 0.352 95 F C 0.924 176.833 175.800 0.182 0.000 1.100 95 F CA -0.826 57.197 58.000 0.038 0.000 1.191 95 F CB 0.399 39.428 39.000 0.047 0.000 1.128 95 F HN -0.058 nan 8.300 nan 0.000 0.533 96 W N 2.971 124.347 121.300 0.126 0.000 2.190 96 W HA 0.366 5.036 4.660 0.018 0.000 0.330 96 W C -0.059 176.422 176.519 -0.063 0.000 1.299 96 W CA -1.275 56.061 57.345 -0.014 0.000 1.215 96 W CB 0.786 30.127 29.460 -0.199 0.000 1.147 96 W HN 0.370 nan 8.180 nan 0.000 0.563 97 C N 4.360 123.786 119.300 0.210 0.000 2.397 97 C HA 0.571 5.042 4.460 0.019 0.000 0.325 97 C C 0.012 175.065 174.990 0.103 0.000 1.201 97 C CA -0.616 58.480 59.018 0.129 0.000 1.377 97 C CB -0.129 27.734 27.740 0.205 0.000 2.038 97 C HN 0.360 nan 8.230 nan 0.000 0.457 98 V N 6.444 126.372 119.914 0.024 0.000 2.655 98 V HA 0.216 4.348 4.120 0.019 0.000 0.300 98 V C 0.240 176.308 176.094 -0.043 0.000 1.044 98 V CA 0.340 62.674 62.300 0.056 0.000 1.095 98 V CB 1.369 33.207 31.823 0.025 0.000 0.952 98 V HN 0.681 nan 8.190 nan 0.000 0.485 99 V N 5.756 125.671 119.914 0.001 0.000 2.376 99 V HA 0.370 4.502 4.120 0.019 0.000 0.287 99 V C 0.598 176.682 176.094 -0.016 0.000 1.015 99 V CA -0.441 61.779 62.300 -0.134 0.000 0.834 99 V CB 1.121 32.914 31.823 -0.050 0.000 1.001 99 V HN 1.062 nan 8.190 nan 0.000 0.428 100 H N 1.978 120.900 119.070 -0.247 0.000 3.058 100 H HA 0.325 4.891 4.556 0.017 0.000 0.266 100 H C 0.282 175.128 175.328 -0.804 0.000 1.135 100 H CA 0.202 56.056 56.048 -0.323 0.000 1.174 100 H CB 0.923 30.518 29.762 -0.278 0.000 1.581 100 H HN 0.666 nan 8.280 nan 0.000 0.553 101 C N -1.327 117.352 119.300 -1.035 0.000 3.318 101 C HA 0.819 5.290 4.460 0.019 0.000 0.322 101 C C 1.703 176.340 174.990 -0.589 0.000 1.398 101 C CA -0.149 58.258 59.018 -1.018 0.000 1.339 101 C CB 1.507 28.876 27.740 -0.619 0.000 1.668 101 C HN 0.259 nan 8.230 nan 0.000 0.462 102 A N 1.099 123.763 122.820 -0.260 0.000 1.933 102 A HA -0.006 4.325 4.320 0.019 0.000 0.218 102 A C 1.773 179.385 177.584 0.047 0.000 1.175 102 A CA 1.967 54.058 52.037 0.089 0.000 0.628 102 A CB -0.784 18.309 19.000 0.155 0.000 0.814 102 A HN 1.379 nan 8.150 nan 0.000 0.444 103 W N 0.091 121.361 121.300 -0.051 0.000 2.402 103 W HA -0.147 4.522 4.660 0.015 0.000 0.286 103 W C 1.455 177.975 176.519 0.002 0.000 1.221 103 W CA 1.092 58.428 57.345 -0.016 0.000 1.257 103 W CB -0.856 28.590 29.460 -0.023 0.000 1.120 103 W HN 0.435 nan 8.180 nan 0.000 0.551 104 Q N 0.840 120.075 119.800 -0.942 0.000 2.119 104 Q HA -0.182 4.169 4.340 0.019 0.000 0.201 104 Q C 2.438 178.349 176.000 -0.149 0.000 0.972 104 Q CA 1.744 57.030 55.803 -0.863 0.000 0.847 104 Q CB -0.436 27.451 28.738 -1.420 0.000 0.903 104 Q HN 0.197 nan 8.270 nan 0.000 0.433 105 L N 1.410 122.570 121.223 -0.106 0.000 2.042 105 L HA -0.201 4.150 4.340 0.019 0.000 0.210 105 L C 1.718 178.621 176.870 0.054 0.000 1.076 105 L CA 1.887 56.739 54.840 0.019 0.000 0.749 105 L CB -0.284 41.820 42.059 0.074 0.000 0.893 105 L HN 0.144 nan 8.230 nan 0.000 0.432 106 E N -0.560 119.692 120.200 0.087 0.000 2.072 106 E HA -0.169 4.192 4.350 0.019 0.000 0.191 106 E C 2.190 178.866 176.600 0.127 0.000 0.985 106 E CA 1.085 57.550 56.400 0.108 0.000 0.801 106 E CB -0.333 29.451 29.700 0.141 0.000 0.750 106 E HN 0.646 nan 8.360 nan 0.000 0.452 107 A N 1.063 124.000 122.820 0.196 0.000 1.933 107 A HA -0.160 4.171 4.320 0.019 0.000 0.218 107 A C 2.161 179.797 177.584 0.087 0.000 1.175 107 A CA 1.018 53.172 52.037 0.194 0.000 0.628 107 A CB -0.532 18.684 19.000 0.361 0.000 0.814 107 A HN 0.141 nan 8.150 nan 0.000 0.444 108 I N -0.477 120.151 120.570 0.097 0.000 2.252 108 I HA -0.245 3.936 4.170 0.019 0.000 0.245 108 I C 2.398 178.523 176.117 0.013 0.000 1.102 108 I CA 1.491 62.811 61.300 0.032 0.000 1.385 108 I CB -0.401 37.632 38.000 0.053 0.000 1.064 108 I HN 0.409 nan 8.210 nan 0.000 0.414 109 E N 0.800 121.015 120.200 0.025 0.000 2.153 109 E HA -0.217 4.145 4.350 0.019 0.000 0.194 109 E C 1.785 178.393 176.600 0.014 0.000 0.988 109 E CA 1.010 57.417 56.400 0.011 0.000 0.811 109 E CB 0.016 29.724 29.700 0.014 0.000 0.746 109 E HN 0.560 nan 8.360 nan 0.000 0.466 110 R N 0.014 120.529 120.500 0.026 0.000 2.362 110 R HA 0.359 4.710 4.340 0.019 0.000 0.227 110 R C 0.352 176.657 176.300 0.008 0.000 0.905 110 R CA 0.150 56.262 56.100 0.020 0.000 1.067 110 R CB 0.360 30.679 30.300 0.032 0.000 1.078 110 R HN -0.102 nan 8.270 nan 0.000 0.516 111 A N 1.426 124.243 122.820 -0.004 0.000 2.388 111 A HA 0.369 4.700 4.320 0.019 0.000 0.257 111 A C 0.061 177.631 177.584 -0.023 0.000 1.095 111 A CA -0.310 51.712 52.037 -0.024 0.000 0.791 111 A CB 0.580 19.544 19.000 -0.060 0.000 1.029 111 A HN 0.301 nan 8.150 nan 0.000 0.489 112 S N 3.030 118.716 115.700 -0.023 0.000 2.430 112 S HA 0.549 5.030 4.470 0.019 0.000 0.289 112 S C -0.578 174.006 174.600 -0.027 0.000 1.143 112 S CA -0.518 57.669 58.200 -0.020 0.000 1.067 112 S CB -0.508 62.683 63.200 -0.015 0.000 0.964 112 S HN 0.527 nan 8.310 nan 0.000 0.485 113 L N 4.677 125.885 121.223 -0.025 0.000 2.333 113 L HA 0.537 4.888 4.340 0.019 0.000 0.280 113 L C 1.202 178.060 176.870 -0.021 0.000 1.004 113 L CA -0.861 53.963 54.840 -0.027 0.000 0.820 113 L CB 1.699 43.742 42.059 -0.027 0.000 1.247 113 L HN 0.830 nan 8.230 nan 0.000 0.416 114 A N 4.013 126.820 122.820 -0.022 0.000 1.969 114 A HA 0.059 4.391 4.320 0.019 0.000 0.218 114 A C 0.952 178.526 177.584 -0.016 0.000 1.169 114 A CA 1.064 53.089 52.037 -0.021 0.000 0.635 114 A CB 0.062 19.046 19.000 -0.026 0.000 0.810 114 A HN 0.718 nan 8.150 nan 0.000 0.445 115 R N -0.874 119.618 120.500 -0.013 0.000 2.771 115 R HA 0.413 4.764 4.340 0.019 0.000 0.274 115 R C -3.055 173.246 176.300 0.000 0.000 0.987 115 R CA -2.051 54.046 56.100 -0.005 0.000 0.908 115 R CB 1.400 31.700 30.300 -0.000 0.000 1.213 115 R HN 0.090 nan 8.270 nan 0.000 0.468 116 P HA 0.142 nan 4.420 nan 0.000 0.272 116 P C -0.514 176.800 177.300 0.023 0.000 1.230 116 P CA -0.247 62.855 63.100 0.003 0.000 0.788 116 P CB 0.800 32.498 31.700 -0.005 0.000 0.949 117 L N 2.130 123.368 121.223 0.025 0.000 2.326 117 L HA 0.273 4.624 4.340 0.019 0.000 0.278 117 L C 0.780 177.676 176.870 0.043 0.000 1.092 117 L CA -0.503 54.371 54.840 0.056 0.000 0.810 117 L CB 0.208 42.301 42.059 0.056 0.000 1.153 117 L HN 0.286 nan 8.230 nan 0.000 0.439 118 N N 1.870 120.617 118.700 0.079 0.000 2.414 118 N HA 0.327 5.078 4.740 0.019 0.000 0.256 118 N C -0.955 174.604 175.510 0.083 0.000 1.029 118 N CA -0.121 52.919 53.050 -0.016 0.000 0.948 118 N CB 1.436 39.785 38.487 -0.231 0.000 1.102 118 N HN 0.164 nan 8.380 nan 0.000 0.496 119 V N 3.002 122.946 119.914 0.051 0.000 2.459 119 V HA 0.372 4.503 4.120 0.019 0.000 0.295 119 V C -0.728 175.485 176.094 0.197 0.000 1.029 119 V CA -0.766 61.611 62.300 0.129 0.000 0.874 119 V CB 1.205 33.039 31.823 0.018 0.000 0.985 119 V HN 0.597 nan 8.190 nan 0.000 0.438 120 W N 5.637 126.897 121.300 -0.066 0.000 2.288 120 W HA 0.584 5.254 4.660 0.017 0.000 0.325 120 W C -0.083 176.452 176.519 0.027 0.000 1.019 120 W CA -0.636 56.688 57.345 -0.036 0.000 1.403 120 W CB 0.954 30.393 29.460 -0.036 0.000 1.226 120 W HN 0.405 nan 8.180 nan 0.000 0.391 124 D N 2.268 122.747 120.400 0.131 0.000 2.393 124 D HA 0.301 4.953 4.640 0.019 0.000 0.232 124 D C 0.433 176.798 176.300 0.108 0.000 1.192 124 D CA 0.088 54.130 54.000 0.070 0.000 0.882 124 D CB 0.840 41.658 40.800 0.031 0.000 1.038 124 D HN 0.534 nan 8.370 nan 0.000 0.499 125 S N 1.952 117.664 115.700 0.021 0.000 2.614 125 S HA 0.430 4.911 4.470 0.019 0.000 0.230 125 S C 1.343 175.917 174.600 -0.043 0.000 0.952 125 S CA -0.012 58.204 58.200 0.027 0.000 0.949 125 S CB 0.472 63.683 63.200 0.018 0.000 0.786 125 S HN 0.665 nan 8.310 nan 0.000 0.478 126 G N 1.106 109.794 108.800 -0.187 0.000 2.935 126 G HA2 -0.167 3.804 3.960 0.019 0.000 0.213 126 G HA3 -0.167 3.804 3.960 0.019 0.000 0.213 126 G C 0.521 175.063 174.900 -0.597 0.000 0.984 126 G CA 0.113 44.957 45.100 -0.427 0.000 0.790 126 G HN 0.351 nan 8.290 nan 0.000 0.538 127 M N 0.516 119.905 119.600 -0.351 0.000 2.349 127 M HA 0.204 4.696 4.480 0.019 0.000 0.266 127 M C 1.120 177.346 176.300 -0.124 0.000 1.076 127 M CA 1.375 56.552 55.300 -0.204 0.000 1.126 127 M CB -0.214 32.327 32.600 -0.099 0.000 1.392 127 M HN 0.320 nan 8.290 nan 0.000 0.440 128 H N 0.017 119.107 119.070 0.033 0.000 2.770 128 H HA -0.192 4.377 4.556 0.022 0.000 0.309 128 H C 0.623 175.941 175.328 -0.016 0.000 1.206 128 H CA 1.201 57.265 56.048 0.027 0.000 1.147 128 H CB -1.781 28.026 29.762 0.074 0.000 1.422 128 H HN 0.562 nan 8.280 nan 0.000 0.420 129 R N -0.003 120.522 120.500 0.042 0.000 1.730 129 R HA 0.431 4.782 4.340 0.019 0.000 0.132 129 R C 0.786 177.036 176.300 -0.082 0.000 2.109 129 R CA 0.585 56.675 56.100 -0.017 0.000 1.772 129 R CB 0.588 30.876 30.300 -0.019 0.000 1.311 129 R HN 0.093 nan 8.270 nan 0.000 0.482 130 V N -1.795 118.030 119.914 -0.148 0.000 3.096 130 V HA 0.911 5.042 4.120 0.019 0.000 0.319 130 V C -0.077 175.926 176.094 -0.151 0.000 1.103 130 V CA -0.115 62.040 62.300 -0.241 0.000 1.016 130 V CB 1.009 32.467 31.823 -0.608 0.000 1.090 130 V HN 0.899 nan 8.190 nan 0.000 0.449 131 G N 0.137 108.854 108.800 -0.139 0.000 2.440 131 G HA2 0.105 4.076 3.960 0.019 0.000 0.684 131 G HA3 0.105 4.076 3.960 0.019 0.000 0.684 131 G C -1.144 173.633 174.900 -0.205 0.000 1.309 131 G CA -0.731 44.323 45.100 -0.077 0.000 0.931 131 G HN 1.022 nan 8.290 nan 0.000 0.612 132 F N 0.120 120.113 119.950 0.071 0.000 2.429 132 F HA 0.609 5.147 4.527 0.017 0.000 0.348 132 F C 1.171 177.042 175.800 0.119 0.000 1.109 132 F CA -0.139 57.902 58.000 0.069 0.000 1.232 132 F CB 0.529 39.639 39.000 0.183 0.000 1.157 132 F HN 0.346 nan 8.300 nan 0.000 0.564 133 F N 3.749 123.882 119.950 0.305 0.000 2.589 133 F HA 0.095 4.628 4.527 0.010 0.000 0.352 133 F C -1.087 174.847 175.800 0.223 0.000 1.168 133 F CA -1.782 56.352 58.000 0.223 0.000 1.353 133 F CB -0.238 38.863 39.000 0.168 0.000 1.116 133 F HN 0.343 nan 8.300 nan 0.000 0.608 134 P HA -0.227 nan 4.420 nan 0.000 0.216 134 P C 1.341 178.755 177.300 0.190 0.000 1.153 134 P CA 2.016 65.227 63.100 0.185 0.000 0.858 134 P CB -0.054 31.705 31.700 0.099 0.000 0.789 135 E N -0.825 119.485 120.200 0.183 0.000 2.338 135 E HA -0.160 4.202 4.350 0.019 0.000 0.197 135 E C 0.566 177.264 176.600 0.164 0.000 1.007 135 E CA 1.110 57.589 56.400 0.132 0.000 0.849 135 E CB -0.749 29.001 29.700 0.083 0.000 0.774 135 E HN 0.322 nan 8.360 nan 0.000 0.506 136 D N -0.313 120.238 120.400 0.250 0.000 2.379 136 D HA 0.056 4.707 4.640 0.019 0.000 0.208 136 D C 1.174 177.544 176.300 0.117 0.000 1.065 136 D CA -0.133 53.995 54.000 0.213 0.000 0.848 136 D CB -0.213 40.794 40.800 0.346 0.000 0.949 136 D HN 0.121 nan 8.370 nan 0.000 0.509 137 F N 2.225 122.181 119.950 0.011 0.000 2.163 137 F HA -0.024 4.513 4.527 0.017 0.000 0.297 137 F C 2.276 177.999 175.800 -0.130 0.000 1.094 137 F CA 1.225 59.178 58.000 -0.079 0.000 1.290 137 F CB 0.211 39.203 39.000 -0.013 0.000 1.017 137 F HN -0.252 nan 8.300 nan 0.000 0.483 138 R N 0.069 120.597 120.500 0.047 0.000 2.083 138 R HA -0.159 4.192 4.340 0.019 0.000 0.237 138 R C 2.420 178.652 176.300 -0.114 0.000 1.137 138 R CA 1.357 57.423 56.100 -0.056 0.000 0.951 138 R CB -0.918 29.375 30.300 -0.012 0.000 0.851 138 R HN 0.375 nan 8.270 nan 0.000 0.434 139 A N 1.084 123.843 122.820 -0.102 0.000 1.972 139 A HA -0.103 4.228 4.320 0.019 0.000 0.219 139 A C 2.336 179.796 177.584 -0.206 0.000 1.169 139 A CA 1.632 53.600 52.037 -0.114 0.000 0.635 139 A CB -0.536 18.424 19.000 -0.066 0.000 0.810 139 A HN 0.416 nan 8.150 nan 0.000 0.446 140 A N -1.256 121.338 122.820 -0.377 0.000 1.877 140 A HA -0.206 4.126 4.320 0.019 0.000 0.216 140 A C 2.157 179.467 177.584 -0.457 0.000 1.186 140 A CA 1.684 53.366 52.037 -0.592 0.000 0.620 140 A CB -0.972 17.242 19.000 -1.311 0.000 0.822 140 A HN 0.708 nan 8.150 nan 0.000 0.443 141 H N 0.252 118.981 119.070 -0.568 0.000 2.290 141 H HA -0.133 4.434 4.556 0.018 0.000 0.298 141 H C 1.918 177.083 175.328 -0.271 0.000 1.087 141 H CA 2.126 57.906 56.048 -0.446 0.000 1.291 141 H CB -0.072 29.406 29.762 -0.473 0.000 1.369 141 H HN 0.669 nan 8.280 nan 0.000 0.492 142 E N 0.139 120.299 120.200 -0.067 0.000 2.153 142 E HA -0.147 4.214 4.350 0.019 0.000 0.194 142 E C 2.549 179.083 176.600 -0.110 0.000 0.988 142 E CA 0.559 56.925 56.400 -0.057 0.000 0.811 142 E CB 0.007 29.684 29.700 -0.037 0.000 0.746 142 E HN 0.405 nan 8.360 nan 0.000 0.466 143 R N 0.432 120.848 120.500 -0.140 0.000 2.092 143 R HA -0.053 4.299 4.340 0.019 0.000 0.231 143 R C 2.381 178.598 176.300 -0.139 0.000 1.119 143 R CA 0.791 56.818 56.100 -0.123 0.000 0.970 143 R CB -0.172 30.056 30.300 -0.120 0.000 0.864 143 R HN 0.163 nan 8.270 nan 0.000 0.440 144 L N 0.083 121.185 121.223 -0.203 0.000 2.046 144 L HA -0.164 4.187 4.340 0.019 0.000 0.208 144 L C 2.616 179.377 176.870 -0.182 0.000 1.077 144 L CA 1.182 55.902 54.840 -0.201 0.000 0.747 144 L CB -0.378 41.512 42.059 -0.281 0.000 0.896 144 L HN 0.117 nan 8.230 nan 0.000 0.432 145 R N 0.129 120.499 120.500 -0.217 0.000 2.096 145 R HA -0.112 4.239 4.340 0.019 0.000 0.235 145 R C 2.172 178.414 176.300 -0.097 0.000 1.127 145 R CA 1.529 57.533 56.100 -0.160 0.000 0.968 145 R CB -0.543 29.674 30.300 -0.138 0.000 0.861 145 R HN 0.362 nan 8.270 nan 0.000 0.440 146 A N 0.697 123.466 122.820 -0.085 0.000 2.119 146 A HA -0.072 4.259 4.320 0.019 0.000 0.216 146 A C 2.127 179.681 177.584 -0.050 0.000 1.152 146 A CA 1.213 53.215 52.037 -0.058 0.000 0.708 146 A CB -0.238 18.733 19.000 -0.050 0.000 0.805 146 A HN 0.419 nan 8.150 nan 0.000 0.460 147 S N -1.111 114.553 115.700 -0.059 0.000 2.423 147 S HA 0.224 4.705 4.470 0.019 0.000 0.231 147 S C 1.653 176.231 174.600 -0.037 0.000 1.014 147 S CA 1.142 59.315 58.200 -0.045 0.000 0.965 147 S CB -0.815 62.355 63.200 -0.050 0.000 0.785 147 S HN 1.837 nan 8.310 nan 0.000 0.495 148 G N 1.510 110.285 108.800 -0.041 0.000 2.203 148 G HA2 -0.263 3.708 3.960 0.019 0.000 0.263 148 G HA3 -0.263 3.708 3.960 0.019 0.000 0.263 148 G C 0.683 175.564 174.900 -0.032 0.000 1.012 148 G CA 0.650 45.730 45.100 -0.035 0.000 0.749 148 G HN 0.503 nan 8.290 nan 0.000 0.512 149 K N -0.788 119.591 120.400 -0.036 0.000 2.358 149 K HA 0.380 4.711 4.320 0.019 0.000 0.200 149 K C 0.593 177.174 176.600 -0.030 0.000 1.030 149 K CA 0.230 56.500 56.287 -0.029 0.000 1.097 149 K CB 1.252 33.737 32.500 -0.026 0.000 0.862 149 K HN 0.367 nan 8.250 nan 0.000 0.534 150 V N 0.890 120.776 119.914 -0.047 0.000 2.540 150 V HA 0.454 4.585 4.120 0.019 0.000 0.302 150 V C 0.529 176.586 176.094 -0.061 0.000 1.035 150 V CA -0.615 61.651 62.300 -0.057 0.000 0.873 150 V CB 1.643 33.410 31.823 -0.093 0.000 0.992 150 V HN 0.145 nan 8.190 nan 0.000 0.428 151 A N 5.308 128.098 122.820 -0.050 0.000 3.272 151 A HA 0.464 4.796 4.320 0.019 0.000 0.201 151 A C 0.792 178.324 177.584 -0.086 0.000 2.039 151 A CA 0.218 52.225 52.037 -0.051 0.000 0.955 151 A CB -0.052 18.934 19.000 -0.023 0.000 1.292 151 A HN 0.585 nan 8.150 nan 0.000 0.453 152 K N 0.260 120.594 120.400 -0.110 0.000 2.126 152 K HA 0.561 4.893 4.320 0.019 0.000 0.257 152 K C -0.998 175.486 176.600 -0.193 0.000 1.007 152 K CA 0.116 56.311 56.287 -0.153 0.000 0.928 152 K CB 0.829 33.216 32.500 -0.189 0.000 1.013 152 K HN 0.462 nan 8.250 nan 0.000 0.473 153 I N 1.462 121.907 120.570 -0.208 0.000 2.406 153 I HA 0.211 4.392 4.170 0.019 0.000 0.290 153 I C -0.461 175.490 176.117 -0.276 0.000 0.999 153 I CA -1.114 60.044 61.300 -0.237 0.000 1.124 153 I CB 1.952 39.782 38.000 -0.283 0.000 1.289 153 I HN -0.003 nan 8.210 nan 0.000 0.441 154 V N 6.773 126.398 119.914 -0.482 0.000 2.398 154 V HA 0.404 4.535 4.120 0.019 0.000 0.286 154 V C 0.212 176.127 176.094 -0.298 0.000 1.026 154 V CA -0.538 61.362 62.300 -0.666 0.000 0.868 154 V CB 1.633 32.389 31.823 -1.778 0.000 0.982 154 V HN 0.647 nan 8.190 nan 0.000 0.443 155 M N 6.627 126.214 119.600 -0.022 0.000 2.120 155 M HA 0.543 5.034 4.480 0.019 0.000 0.354 155 M C -0.412 176.078 176.300 0.317 0.000 1.287 155 M CA 0.231 55.728 55.300 0.330 0.000 1.103 155 M CB 1.030 33.902 32.600 0.453 0.000 1.623 155 M HN 0.733 nan 8.290 nan 0.000 0.471 156 M N 2.593 122.402 119.600 0.349 0.000 2.572 156 M HA 0.738 5.229 4.480 0.019 0.000 0.299 156 M C -1.396 174.936 176.300 0.054 0.000 1.205 156 M CA -0.161 55.224 55.300 0.142 0.000 0.876 156 M CB 2.573 35.318 32.600 0.242 0.000 1.728 156 M HN 0.663 nan 8.290 nan 0.000 0.458 157 S N 0.344 115.900 115.700 -0.241 0.000 2.688 157 S HA 0.587 5.069 4.470 0.019 0.000 0.275 157 S C -2.112 172.301 174.600 -0.312 0.000 1.175 157 S CA -0.577 57.467 58.200 -0.260 0.000 0.818 157 S CB 1.805 64.776 63.200 -0.381 0.000 1.157 157 S HN 0.947 nan 8.310 nan 0.000 0.482 158 H N 0.266 119.055 119.070 -0.469 0.000 2.974 158 H HA 0.478 5.045 4.556 0.018 0.000 0.366 158 H C -1.794 173.262 175.328 -0.453 0.000 1.155 158 H CA -0.502 55.277 56.048 -0.449 0.000 1.186 158 H CB 0.912 30.555 29.762 -0.198 0.000 1.799 158 H HN 0.439 nan 8.280 nan 0.000 0.541 159 F N 1.846 121.492 119.950 -0.506 0.000 2.385 159 F HA 0.097 4.636 4.527 0.019 0.000 0.336 159 F C 1.744 177.281 175.800 -0.438 0.000 1.100 159 F CA -0.295 57.451 58.000 -0.423 0.000 1.116 159 F CB 1.923 40.686 39.000 -0.395 0.000 1.166 159 F HN 0.534 nan 8.300 nan 0.000 0.511 160 S N 1.520 117.174 115.700 -0.077 0.000 2.458 160 S HA 0.132 4.613 4.470 0.019 0.000 0.223 160 S C 1.056 175.613 174.600 -0.073 0.000 1.019 160 S CA 0.226 58.369 58.200 -0.096 0.000 0.937 160 S CB -0.003 63.154 63.200 -0.072 0.000 0.788 160 S HN 0.713 nan 8.310 nan 0.000 0.511 161 R N -0.028 120.430 120.500 -0.070 0.000 2.637 161 R HA 0.450 4.801 4.340 0.019 0.000 0.446 161 R C 0.988 177.267 176.300 -0.036 0.000 1.024 161 R CA 0.441 56.517 56.100 -0.040 0.000 1.080 161 R CB 0.459 30.742 30.300 -0.029 0.000 1.421 161 R HN 0.378 nan 8.270 nan 0.000 0.593 162 A N 1.369 124.136 122.820 -0.089 0.000 2.168 162 A HA -0.142 4.189 4.320 0.019 0.000 0.215 162 A C 1.575 179.379 177.584 0.366 0.000 1.152 162 A CA 1.285 53.266 52.037 -0.094 0.000 0.716 162 A CB -0.099 18.709 19.000 -0.319 0.000 0.794 162 A HN 0.384 nan 8.150 nan 0.000 0.465 163 D N 0.321 120.882 120.400 0.268 0.000 2.348 163 D HA -0.090 4.562 4.640 0.019 0.000 0.216 163 D C 0.039 176.569 176.300 0.383 0.000 0.970 163 D CA 0.401 54.635 54.000 0.389 0.000 0.889 163 D CB -0.307 40.613 40.800 0.201 0.000 0.912 163 D HN 0.546 nan 8.370 nan 0.000 0.524 164 E N 0.618 120.983 120.200 0.275 0.000 2.028 164 E HA 0.248 4.609 4.350 0.019 0.000 0.266 164 E C 0.847 177.588 176.600 0.235 0.000 0.962 164 E CA -0.287 56.228 56.400 0.192 0.000 0.784 164 E CB 1.424 31.199 29.700 0.126 0.000 1.114 164 E HN 0.152 nan 8.360 nan 0.000 0.414 165 L N 1.695 122.958 121.223 0.067 0.000 2.362 165 L HA -0.131 4.220 4.340 0.019 0.000 0.219 165 L C 0.930 177.721 176.870 -0.133 0.000 1.134 165 L CA 0.854 55.609 54.840 -0.142 0.000 0.807 165 L CB 0.056 41.882 42.059 -0.389 0.000 0.927 165 L HN 0.391 nan 8.230 nan 0.000 0.447 166 D N -1.526 118.862 120.400 -0.021 0.000 2.369 166 D HA 0.058 4.709 4.640 0.019 0.000 0.211 166 D C 0.190 176.525 176.300 0.059 0.000 1.077 166 D CA 0.162 54.154 54.000 -0.013 0.000 0.842 166 D CB 0.273 41.058 40.800 -0.026 0.000 0.947 166 D HN 0.164 nan 8.370 nan 0.000 0.509 167 C N 3.018 122.399 119.300 0.135 0.000 2.307 167 C HA 0.371 4.843 4.460 0.019 0.000 0.340 167 C C -1.385 173.720 174.990 0.193 0.000 1.275 167 C CA -1.786 57.311 59.018 0.132 0.000 1.811 167 C CB 0.812 28.613 27.740 0.102 0.000 2.372 167 C HN 0.079 nan 8.230 nan 0.000 0.531 168 P HA 0.047 nan 4.420 nan 0.000 0.253 168 P C 1.185 178.481 177.300 -0.007 0.000 1.260 168 P CA 0.266 63.431 63.100 0.109 0.000 0.800 168 P CB -0.036 31.707 31.700 0.071 0.000 1.162 169 R N 1.061 121.536 120.500 -0.043 0.000 2.105 169 R HA -0.090 4.261 4.340 0.019 0.000 0.239 169 R C 1.849 178.029 176.300 -0.200 0.000 1.135 169 R CA 2.125 58.172 56.100 -0.090 0.000 0.967 169 R CB -1.807 28.453 30.300 -0.068 0.000 0.861 169 R HN 0.046 nan 8.270 nan 0.000 0.442 170 T N 0.494 114.770 114.554 -0.463 0.000 2.746 170 T HA -0.111 4.251 4.350 0.019 0.000 0.267 170 T C 1.394 175.756 174.700 -0.564 0.000 1.039 170 T CA 1.699 63.264 62.100 -0.890 0.000 1.142 170 T CB -0.152 67.509 68.868 -2.011 0.000 0.866 170 T HN 0.449 nan 8.240 nan 0.000 0.444 171 E N 0.936 120.925 120.200 -0.352 0.000 2.077 171 E HA -0.149 4.212 4.350 0.019 0.000 0.193 171 E C 2.354 178.930 176.600 -0.039 0.000 0.989 171 E CA 1.118 57.454 56.400 -0.106 0.000 0.800 171 E CB -0.106 29.608 29.700 0.023 0.000 0.746 171 E HN 0.603 nan 8.360 nan 0.000 0.452 172 E N 0.833 121.010 120.200 -0.038 0.000 2.077 172 E HA -0.219 4.142 4.350 0.019 0.000 0.193 172 E C 2.208 178.823 176.600 0.025 0.000 0.989 172 E CA 0.996 57.396 56.400 0.000 0.000 0.800 172 E CB -0.045 29.653 29.700 -0.004 0.000 0.746 172 E HN 0.290 nan 8.360 nan 0.000 0.452 173 Q N 0.270 120.090 119.800 0.033 0.000 2.084 173 Q HA -0.166 4.185 4.340 0.019 0.000 0.202 173 Q C 2.361 178.449 176.000 0.147 0.000 0.978 173 Q CA 0.897 56.754 55.803 0.090 0.000 0.844 173 Q CB -0.147 28.685 28.738 0.156 0.000 0.898 173 Q HN 0.196 nan 8.270 nan 0.000 0.426 174 L N 0.825 122.153 121.223 0.176 0.000 2.017 174 L HA -0.126 4.226 4.340 0.019 0.000 0.208 174 L C 2.184 179.149 176.870 0.159 0.000 1.073 174 L CA 2.134 57.087 54.840 0.188 0.000 0.745 174 L CB -0.873 41.269 42.059 0.139 0.000 0.894 174 L HN 0.112 nan 8.230 nan 0.000 0.432 175 A N -0.300 122.576 122.820 0.094 0.000 1.883 175 A HA -0.155 4.176 4.320 0.019 0.000 0.217 175 A C 2.469 180.088 177.584 0.058 0.000 1.186 175 A CA 2.125 54.202 52.037 0.067 0.000 0.624 175 A CB -1.285 17.739 19.000 0.041 0.000 0.822 175 A HN 0.617 nan 8.150 nan 0.000 0.444 176 A N -1.372 121.486 122.820 0.064 0.000 1.902 176 A HA -0.027 4.304 4.320 0.019 0.000 0.217 176 A C 2.061 179.662 177.584 0.027 0.000 1.181 176 A CA 1.594 53.657 52.037 0.043 0.000 0.623 176 A CB -0.698 18.334 19.000 0.052 0.000 0.818 176 A HN 0.712 nan 8.150 nan 0.000 0.443 177 F N 1.232 121.131 119.950 -0.085 0.000 2.102 177 F HA -0.146 4.391 4.527 0.018 0.000 0.298 177 F C 2.539 178.251 175.800 -0.146 0.000 1.105 177 F CA 1.958 59.860 58.000 -0.163 0.000 1.239 177 F CB -0.353 38.554 39.000 -0.155 0.000 0.991 177 F HN 0.189 nan 8.300 nan 0.000 0.474 178 S N 0.435 116.132 115.700 -0.006 0.000 2.368 178 S HA -0.147 4.334 4.470 0.019 0.000 0.225 178 S C 2.288 176.796 174.600 -0.154 0.000 1.030 178 S CA 1.019 59.167 58.200 -0.087 0.000 0.999 178 S CB -0.828 62.403 63.200 0.051 0.000 0.844 178 S HN 0.541 nan 8.310 nan 0.000 0.459 179 A N 1.306 124.066 122.820 -0.100 0.000 1.898 179 A HA 0.163 4.494 4.320 0.019 0.000 0.216 179 A C 2.258 179.767 177.584 -0.125 0.000 1.181 179 A CA 1.619 53.605 52.037 -0.086 0.000 0.620 179 A CB -0.844 18.130 19.000 -0.044 0.000 0.819 179 A HN 0.516 nan 8.150 nan 0.000 0.442 180 A N -0.198 122.510 122.820 -0.186 0.000 2.072 180 A HA 0.116 4.447 4.320 0.019 0.000 0.216 180 A C 2.141 179.591 177.584 -0.224 0.000 1.156 180 A CA 1.630 53.562 52.037 -0.175 0.000 0.701 180 A CB -0.451 18.441 19.000 -0.179 0.000 0.816 180 A HN 0.901 nan 8.150 nan 0.000 0.458 181 S N -0.323 115.134 115.700 -0.406 0.000 2.540 181 S HA 0.129 4.610 4.470 0.019 0.000 0.218 181 S C 0.723 175.181 174.600 -0.236 0.000 0.977 181 S CA -0.009 57.976 58.200 -0.358 0.000 0.918 181 S CB -0.587 62.181 63.200 -0.720 0.000 0.806 181 S HN 0.708 nan 8.310 nan 0.000 0.496 182 Q N 1.244 120.933 119.800 -0.186 0.000 2.315 182 Q HA 0.436 4.787 4.340 0.019 0.000 0.289 182 Q C 1.140 177.076 176.000 -0.106 0.000 1.044 182 Q CA 0.733 56.462 55.803 -0.124 0.000 0.920 182 Q CB -0.136 28.549 28.738 -0.089 0.000 1.214 182 Q HN 0.525 nan 8.270 nan 0.000 0.392 183 G N 2.468 111.215 108.800 -0.088 0.000 2.212 183 G HA2 -0.278 3.693 3.960 0.019 0.000 0.266 183 G HA3 -0.278 3.693 3.960 0.019 0.000 0.266 183 G C -0.029 174.810 174.900 -0.101 0.000 0.978 183 G CA 0.244 45.297 45.100 -0.078 0.000 0.632 183 G HN 0.569 nan 8.290 nan 0.000 0.537 184 L N 0.903 122.033 121.223 -0.154 0.000 2.349 184 L HA 0.468 4.819 4.340 0.019 0.000 0.275 184 L C 0.785 177.574 176.870 -0.134 0.000 1.115 184 L CA -0.680 54.018 54.840 -0.237 0.000 0.820 184 L CB 1.064 42.833 42.059 -0.484 0.000 1.135 184 L HN 0.075 nan 8.230 nan 0.000 0.445 185 E N 1.660 121.824 120.200 -0.060 0.000 2.319 185 E HA 0.604 4.965 4.350 0.019 0.000 0.268 185 E C -0.029 176.590 176.600 0.033 0.000 1.050 185 E CA 0.216 56.613 56.400 -0.006 0.000 0.878 185 E CB 1.830 31.536 29.700 0.010 0.000 1.066 185 E HN 0.764 nan 8.360 nan 0.000 0.406 186 G N 2.206 111.017 108.800 0.018 0.000 2.362 186 G HA2 -0.094 3.878 3.960 0.019 0.000 0.656 186 G HA3 -0.094 3.878 3.960 0.019 0.000 0.656 186 G C -0.969 173.936 174.900 0.008 0.000 1.376 186 G CA -0.868 44.239 45.100 0.011 0.000 0.971 186 G HN 0.459 nan 8.290 nan 0.000 0.636 187 E N -0.628 119.564 120.200 -0.013 0.000 2.392 187 E HA 0.491 4.852 4.350 0.019 0.000 0.259 187 E C 0.725 177.328 176.600 0.005 0.000 1.108 187 E CA 0.145 56.557 56.400 0.020 0.000 0.916 187 E CB 1.260 31.017 29.700 0.095 0.000 0.989 187 E HN 0.709 nan 8.360 nan 0.000 0.432 188 I N -2.170 118.442 120.570 0.070 0.000 2.797 188 I HA 0.624 4.806 4.170 0.019 0.000 0.307 188 I C -0.597 175.556 176.117 0.060 0.000 1.033 188 I CA -0.724 60.636 61.300 0.099 0.000 1.071 188 I CB 2.259 40.404 38.000 0.241 0.000 1.255 188 I HN 0.239 nan 8.210 nan 0.000 0.445 189 S N 4.287 119.985 115.700 -0.004 0.000 2.776 189 S HA 0.607 5.089 4.470 0.019 0.000 0.284 189 S C -0.246 174.309 174.600 -0.076 0.000 1.160 189 S CA -0.597 57.645 58.200 0.069 0.000 1.051 189 S CB 1.020 64.351 63.200 0.219 0.000 1.037 189 S HN 0.797 nan 8.310 nan 0.000 0.485 190 L N 3.452 124.617 121.223 -0.097 0.000 2.806 190 L HA 0.429 4.780 4.340 0.019 0.000 0.242 190 L C 0.596 177.410 176.870 -0.094 0.000 1.068 190 L CA -0.179 54.493 54.840 -0.281 0.000 0.923 190 L CB 0.162 42.013 42.059 -0.346 0.000 1.364 190 L HN 0.407 nan 8.230 nan 0.000 0.511 191 R N 2.574 123.148 120.500 0.123 0.000 2.234 191 R HA 0.169 4.521 4.340 0.019 0.000 0.324 191 R C -0.320 176.107 176.300 0.212 0.000 1.054 191 R CA -0.405 55.835 56.100 0.233 0.000 0.912 191 R CB 0.379 30.804 30.300 0.208 0.000 1.030 191 R HN 0.227 nan 8.270 nan 0.000 0.455 192 N N 0.871 119.721 118.700 0.249 0.000 2.431 192 N HA 0.091 4.842 4.740 0.019 0.000 0.289 192 N C 0.378 175.989 175.510 0.169 0.000 1.277 192 N CA -0.616 52.575 53.050 0.234 0.000 0.972 192 N CB 0.172 38.840 38.487 0.302 0.000 1.143 192 N HN 0.191 nan 8.380 nan 0.000 0.578 193 S N 0.165 115.947 115.700 0.135 0.000 2.353 193 S HA -0.059 4.422 4.470 0.019 0.000 0.222 193 S C -1.004 173.606 174.600 0.017 0.000 1.035 193 S CA 1.584 59.808 58.200 0.040 0.000 1.025 193 S CB -1.113 62.074 63.200 -0.022 0.000 0.902 193 S HN 0.684 nan 8.310 nan 0.000 0.440 194 P HA -0.037 nan 4.420 nan 0.000 0.218 194 P C 1.140 178.654 177.300 0.357 0.000 1.148 194 P CA 1.459 64.600 63.100 0.069 0.000 0.822 194 P CB -0.113 31.670 31.700 0.138 0.000 0.784 195 A N -0.260 122.719 122.820 0.266 0.000 1.968 195 A HA -0.041 4.290 4.320 0.019 0.000 0.217 195 A C 2.439 180.186 177.584 0.272 0.000 1.169 195 A CA 1.137 53.349 52.037 0.292 0.000 0.638 195 A CB -1.501 17.584 19.000 0.143 0.000 0.812 195 A HN 0.029 nan 8.150 nan 0.000 0.446 196 V N 0.096 120.122 119.914 0.186 0.000 2.332 196 V HA -0.257 3.874 4.120 0.019 0.000 0.248 196 V C 2.499 178.669 176.094 0.127 0.000 1.055 196 V CA 2.121 64.496 62.300 0.124 0.000 1.038 196 V CB -0.651 31.208 31.823 0.060 0.000 0.651 196 V HN 0.574 nan 8.190 nan 0.000 0.450 197 L N -0.273 121.035 121.223 0.141 0.000 2.209 197 L HA 0.147 4.498 4.340 0.019 0.000 0.207 197 L C 2.140 179.117 176.870 0.177 0.000 1.094 197 L CA 1.387 56.314 54.840 0.145 0.000 0.790 197 L CB -0.473 41.637 42.059 0.085 0.000 0.932 197 L HN 0.449 nan 8.230 nan 0.000 0.447 198 G N -2.574 106.358 108.800 0.221 0.000 3.274 198 G HA2 0.031 4.002 3.960 0.019 0.000 0.250 198 G HA3 0.031 4.002 3.960 0.019 0.000 0.250 198 G C -0.421 174.350 174.900 -0.214 0.000 1.024 198 G CA -0.304 44.787 45.100 -0.015 0.000 0.840 198 G HN 0.204 nan 8.290 nan 0.000 0.522 199 W N 1.472 122.785 121.300 0.021 0.000 2.148 199 W HA 0.382 5.054 4.660 0.021 0.000 0.288 199 W C -1.777 174.735 176.519 -0.013 0.000 0.920 199 W CA -1.919 55.406 57.345 -0.033 0.000 1.904 199 W CB 1.769 31.160 29.460 -0.115 0.000 2.083 199 W HN -0.047 nan 8.180 nan 0.000 0.398 200 P HA -0.128 nan 4.420 nan 0.000 0.230 200 P C 0.922 178.277 177.300 0.092 0.000 1.158 200 P CA 1.238 64.394 63.100 0.092 0.000 0.769 200 P CB 0.474 32.197 31.700 0.039 0.000 0.807 201 K N -0.457 120.013 120.400 0.116 0.000 2.418 201 K HA 0.108 4.440 4.320 0.019 0.000 0.195 201 K C 0.443 177.113 176.600 0.116 0.000 1.035 201 K CA 0.085 56.434 56.287 0.103 0.000 1.003 201 K CB 0.178 32.740 32.500 0.104 0.000 0.793 201 K HN 0.032 nan 8.250 nan 0.000 0.494 202 V N 4.829 124.830 119.914 0.144 0.000 2.508 202 V HA 0.078 4.209 4.120 0.019 0.000 0.281 202 V C -1.871 174.293 176.094 0.118 0.000 1.041 202 V CA -1.565 60.812 62.300 0.128 0.000 1.016 202 V CB 0.601 32.494 31.823 0.117 0.000 0.984 202 V HN 0.135 nan 8.190 nan 0.000 0.478 203 P HA 0.424 nan 4.420 nan 0.000 0.276 203 P C -0.654 176.695 177.300 0.082 0.000 1.244 203 P CA -0.372 62.780 63.100 0.086 0.000 0.801 203 P CB 1.341 33.095 31.700 0.090 0.000 1.006 204 S N 0.341 116.082 115.700 0.068 0.000 2.596 204 S HA 0.097 4.578 4.470 0.019 0.000 0.305 204 S C 0.045 174.673 174.600 0.047 0.000 1.086 204 S CA -0.540 57.703 58.200 0.072 0.000 0.909 204 S CB 0.823 64.081 63.200 0.096 0.000 1.106 204 S HN 0.430 nan 8.310 nan 0.000 0.450 205 D N 0.712 121.145 120.400 0.056 0.000 2.213 205 D HA 0.024 4.675 4.640 0.019 0.000 0.205 205 D C -0.210 175.992 176.300 -0.164 0.000 0.961 205 D CA 1.110 55.085 54.000 -0.041 0.000 0.853 205 D CB 0.303 41.108 40.800 0.008 0.000 0.967 205 D HN 0.489 nan 8.370 nan 0.000 0.496 206 W N 1.488 122.825 121.300 0.061 0.000 2.475 206 W HA 0.353 5.025 4.660 0.020 0.000 0.320 206 W C -0.117 176.491 176.519 0.149 0.000 1.022 206 W CA -0.912 56.526 57.345 0.157 0.000 1.240 206 W CB 1.251 30.898 29.460 0.310 0.000 1.328 206 W HN -0.349 nan 8.180 nan 0.000 0.439 207 V N 1.166 121.262 119.914 0.302 0.000 2.834 207 V HA 0.688 4.819 4.120 0.019 0.000 0.313 207 V C 0.001 176.244 176.094 0.249 0.000 1.060 207 V CA -1.346 61.086 62.300 0.220 0.000 0.989 207 V CB 1.839 33.726 31.823 0.106 0.000 1.041 207 V HN 0.622 nan 8.190 nan 0.000 0.459 208 R N 2.137 122.755 120.500 0.196 0.000 2.681 208 R HA 0.367 4.718 4.340 0.019 0.000 0.277 208 R C -2.850 173.529 176.300 0.132 0.000 1.563 208 R CA -1.371 54.835 56.100 0.176 0.000 1.673 208 R CB 1.119 31.524 30.300 0.176 0.000 1.258 208 R HN 0.629 nan 8.270 nan 0.000 0.650 209 P HA 0.081 nan 4.420 nan 0.000 0.276 209 P C -0.054 177.234 177.300 -0.020 0.000 1.253 209 P CA 0.241 63.355 63.100 0.023 0.000 0.766 209 P CB 1.922 33.597 31.700 -0.042 0.000 0.845 210 G N 2.932 111.725 108.800 -0.013 0.000 2.598 210 G HA2 -0.032 3.940 3.960 0.019 0.000 0.225 210 G HA3 -0.032 3.940 3.960 0.019 0.000 0.225 210 G C 1.067 175.774 174.900 -0.323 0.000 1.631 210 G CA -0.029 44.978 45.100 -0.155 0.000 0.821 210 G HN 0.413 nan 8.290 nan 0.000 0.610 211 I N 1.768 122.274 120.570 -0.106 0.000 2.335 211 I HA -0.131 4.050 4.170 0.019 0.000 0.251 211 I C 2.545 178.543 176.117 -0.199 0.000 1.129 211 I CA 1.180 62.386 61.300 -0.158 0.000 1.402 211 I CB -0.233 37.429 38.000 -0.564 0.000 1.069 211 I HN 0.279 nan 8.210 nan 0.000 0.424 212 L N -1.356 119.742 121.223 -0.209 0.000 2.191 212 L HA -0.095 4.256 4.340 0.019 0.000 0.212 212 L C 2.125 178.839 176.870 -0.259 0.000 1.103 212 L CA 1.667 56.392 54.840 -0.190 0.000 0.769 212 L CB -1.530 40.441 42.059 -0.145 0.000 0.908 212 L HN 0.172 nan 8.230 nan 0.000 0.438 213 L N -1.167 119.780 121.223 -0.460 0.000 2.127 213 L HA -0.208 4.144 4.340 0.019 0.000 0.211 213 L C 2.106 178.589 176.870 -0.646 0.000 1.089 213 L CA 1.521 55.998 54.840 -0.603 0.000 0.757 213 L CB -0.808 40.675 42.059 -0.960 0.000 0.899 213 L HN 0.334 nan 8.230 nan 0.000 0.434 214 Y N -0.355 119.791 120.300 -0.258 0.000 2.490 214 Y HA 0.228 4.789 4.550 0.018 0.000 0.281 214 Y C 1.751 177.583 175.900 -0.114 0.000 1.174 214 Y CA 0.234 58.158 58.100 -0.292 0.000 1.295 214 Y CB -0.095 38.090 38.460 -0.460 0.000 1.062 214 Y HN 0.261 nan 8.280 nan 0.000 0.522 215 G N 0.500 109.282 108.800 -0.030 0.000 2.160 215 G HA2 -0.163 3.809 3.960 0.019 0.000 0.244 215 G HA3 -0.163 3.809 3.960 0.019 0.000 0.244 215 G C -0.047 174.856 174.900 0.004 0.000 1.022 215 G CA 0.041 45.146 45.100 0.007 0.000 0.741 215 G HN 0.638 nan 8.290 nan 0.000 0.508 216 A N -0.221 122.582 122.820 -0.029 0.000 2.303 216 A HA 0.834 5.166 4.320 0.019 0.000 0.320 216 A C 0.336 177.855 177.584 -0.110 0.000 1.192 216 A CA 0.616 52.615 52.037 -0.064 0.000 0.821 216 A CB 1.320 20.265 19.000 -0.092 0.000 1.188 216 A HN 1.194 nan 8.150 nan 0.000 0.492 217 T N 3.131 117.631 114.554 -0.090 0.000 2.919 217 T HA 0.386 4.747 4.350 0.019 0.000 0.302 217 T C -1.177 173.408 174.700 -0.191 0.000 1.031 217 T CA -1.190 60.822 62.100 -0.147 0.000 1.127 217 T CB 0.599 69.441 68.868 -0.042 0.000 0.952 217 T HN 0.487 nan 8.240 nan 0.000 0.540 218 P HA 0.141 nan 4.420 nan 0.000 0.236 218 P C -0.292 176.896 177.300 -0.187 0.000 1.177 218 P CA 0.252 63.196 63.100 -0.260 0.000 0.773 218 P CB 0.086 31.568 31.700 -0.363 0.000 0.878 219 F N 1.142 121.105 119.950 0.022 0.000 2.397 219 F HA 0.252 4.790 4.527 0.018 0.000 0.331 219 F C 1.928 177.737 175.800 0.014 0.000 1.090 219 F CA -1.601 56.406 58.000 0.011 0.000 1.065 219 F CB 0.569 39.557 39.000 -0.019 0.000 1.184 219 F HN -0.135 nan 8.300 nan 0.000 0.499 220 E N 1.266 121.596 120.200 0.217 0.000 2.427 220 E HA -0.004 4.357 4.350 0.019 0.000 0.196 220 E C 0.028 176.684 176.600 0.095 0.000 1.028 220 E CA 0.247 56.715 56.400 0.112 0.000 0.864 220 E CB 0.263 30.010 29.700 0.078 0.000 0.813 220 E HN 0.700 nan 8.360 nan 0.000 0.514 221 R N -0.299 120.273 120.500 0.121 0.000 2.855 221 R HA 0.685 5.036 4.340 0.019 0.000 0.266 221 R C -0.798 175.575 176.300 0.122 0.000 1.034 221 R CA -0.641 55.511 56.100 0.087 0.000 0.944 221 R CB 0.918 31.243 30.300 0.042 0.000 1.219 221 R HN -0.025 nan 8.270 nan 0.000 0.474 222 A N 1.122 123.996 122.820 0.090 0.000 2.547 222 A HA 0.116 4.447 4.320 0.019 0.000 0.233 222 A C -0.493 177.174 177.584 0.138 0.000 1.067 222 A CA 0.457 52.558 52.037 0.107 0.000 0.763 222 A CB 0.002 19.037 19.000 0.059 0.000 1.007 222 A HN 0.748 nan 8.150 nan 0.000 0.506 223 H N 2.128 121.227 119.070 0.048 0.000 2.947 223 H HA 0.302 4.869 4.556 0.019 0.000 0.354 223 H C -2.500 172.848 175.328 0.032 0.000 1.085 223 H CA -1.392 54.666 56.048 0.017 0.000 1.253 223 H CB 2.344 32.153 29.762 0.078 0.000 1.757 223 H HN 0.320 nan 8.280 nan 0.000 0.523 224 P HA -0.143 nan 4.420 nan 0.000 0.215 224 P C 1.522 178.853 177.300 0.051 0.000 1.153 224 P CA 0.678 63.728 63.100 -0.083 0.000 0.853 224 P CB 0.476 32.074 31.700 -0.170 0.000 0.788 225 L N -0.656 120.675 121.223 0.180 0.000 2.162 225 L HA 0.163 4.514 4.340 0.019 0.000 0.205 225 L C 2.213 179.222 176.870 0.231 0.000 1.086 225 L CA 1.581 56.554 54.840 0.221 0.000 0.778 225 L CB -1.524 40.684 42.059 0.249 0.000 0.928 225 L HN -0.149 nan 8.230 nan 0.000 0.446 226 A N -0.835 122.181 122.820 0.326 0.000 1.972 226 A HA -0.193 4.138 4.320 0.019 0.000 0.219 226 A C 1.858 179.530 177.584 0.147 0.000 1.169 226 A CA 1.671 53.824 52.037 0.193 0.000 0.635 226 A CB -0.755 18.374 19.000 0.215 0.000 0.810 226 A HN 0.493 nan 8.150 nan 0.000 0.446 227 D N -0.450 120.049 120.400 0.165 0.000 2.263 227 D HA -0.095 4.557 4.640 0.019 0.000 0.208 227 D C 1.876 178.229 176.300 0.087 0.000 0.971 227 D CA 0.788 54.852 54.000 0.107 0.000 0.867 227 D CB -0.208 40.643 40.800 0.085 0.000 0.929 227 D HN 0.433 nan 8.370 nan 0.000 0.492 228 R N -0.333 120.231 120.500 0.105 0.000 2.297 228 R HA 0.167 4.518 4.340 0.019 0.000 0.197 228 R C 0.464 176.869 176.300 0.175 0.000 0.943 228 R CA -0.141 56.034 56.100 0.125 0.000 1.038 228 R CB 0.264 30.645 30.300 0.135 0.000 0.957 228 R HN 0.174 nan 8.270 nan 0.000 0.484 229 L N 1.723 123.021 121.223 0.125 0.000 2.461 229 L HA 0.104 4.455 4.340 0.019 0.000 0.272 229 L C 0.376 177.288 176.870 0.070 0.000 1.197 229 L CA 0.315 55.225 54.840 0.117 0.000 0.836 229 L CB 0.384 42.472 42.059 0.048 0.000 1.105 229 L HN -0.070 nan 8.230 nan 0.000 0.477 230 R N 3.077 123.615 120.500 0.064 0.000 2.310 230 R HA 0.351 4.702 4.340 0.019 0.000 0.324 230 R C -2.461 173.857 176.300 0.030 0.000 0.955 230 R CA -2.039 54.058 56.100 -0.005 0.000 0.830 230 R CB 1.166 31.401 30.300 -0.108 0.000 1.154 230 R HN 0.286 nan 8.270 nan 0.000 0.458 231 P HA -0.092 nan 4.420 nan 0.000 0.262 231 P C 0.520 177.882 177.300 0.103 0.000 1.182 231 P CA 0.186 63.331 63.100 0.075 0.000 0.761 231 P CB 0.798 32.542 31.700 0.074 0.000 0.795 232 V N 3.458 123.469 119.914 0.160 0.000 2.575 232 V HA 0.031 4.162 4.120 0.019 0.000 0.242 232 V C 1.274 177.519 176.094 0.252 0.000 1.045 232 V CA 1.231 63.648 62.300 0.195 0.000 1.065 232 V CB -0.351 31.593 31.823 0.203 0.000 0.717 232 V HN 0.534 nan 8.190 nan 0.000 0.467 233 M N 0.661 120.468 119.600 0.345 0.000 2.209 233 M HA 0.321 4.813 4.480 0.019 0.000 0.355 233 M C -0.782 175.672 176.300 0.257 0.000 1.171 233 M CA 0.174 55.645 55.300 0.285 0.000 1.069 233 M CB 1.362 34.144 32.600 0.304 0.000 1.622 233 M HN 0.145 nan 8.290 nan 0.000 0.459 234 T N 5.783 120.399 114.554 0.103 0.000 2.788 234 T HA 0.413 4.774 4.350 0.019 0.000 0.296 234 T C -0.876 173.738 174.700 -0.143 0.000 1.009 234 T CA -0.537 61.576 62.100 0.022 0.000 0.949 234 T CB 0.758 69.623 68.868 -0.005 0.000 0.946 234 T HN 0.555 nan 8.240 nan 0.000 0.453 235 L N 5.429 126.419 121.223 -0.389 0.000 2.260 235 L HA 0.543 4.894 4.340 0.019 0.000 0.289 235 L C 0.088 176.735 176.870 -0.373 0.000 1.057 235 L CA 0.022 54.512 54.840 -0.583 0.000 0.811 235 L CB 0.041 41.285 42.059 -1.358 0.000 1.184 235 L HN 0.752 nan 8.230 nan 0.000 0.429 236 E N 3.050 123.097 120.200 -0.256 0.000 2.429 236 E HA 0.782 5.143 4.350 0.019 0.000 0.276 236 E C -1.346 175.158 176.600 -0.160 0.000 0.953 236 E CA -0.950 55.344 56.400 -0.175 0.000 0.787 236 E CB 1.921 31.553 29.700 -0.113 0.000 1.307 236 E HN 0.426 nan 8.360 nan 0.000 0.458 237 S N -0.093 115.526 115.700 -0.135 0.000 2.873 237 S HA 0.539 5.020 4.470 0.019 0.000 0.303 237 S C -1.676 172.866 174.600 -0.096 0.000 1.222 237 S CA -0.751 57.378 58.200 -0.119 0.000 0.923 237 S CB 1.247 64.363 63.200 -0.141 0.000 1.286 237 S HN 0.502 nan 8.310 nan 0.000 0.571 238 K N 0.598 120.944 120.400 -0.091 0.000 2.482 238 K HA 0.595 4.926 4.320 0.019 0.000 0.257 238 K C -1.547 175.004 176.600 -0.082 0.000 0.969 238 K CA -0.839 55.402 56.287 -0.077 0.000 0.842 238 K CB 1.936 34.400 32.500 -0.060 0.000 1.359 238 K HN 0.381 nan 8.250 nan 0.000 0.441 239 V N 3.425 123.294 119.914 -0.075 0.000 2.521 239 V HA 0.042 4.173 4.120 0.019 0.000 0.286 239 V C 1.150 177.207 176.094 -0.061 0.000 1.034 239 V CA 0.270 62.526 62.300 -0.074 0.000 1.045 239 V CB 0.150 31.931 31.823 -0.071 0.000 0.974 239 V HN 0.741 nan 8.190 nan 0.000 0.480 240 I N 1.662 122.195 120.570 -0.062 0.000 4.139 240 I HA 0.466 4.647 4.170 0.019 0.000 0.335 240 I C 0.609 176.697 176.117 -0.047 0.000 1.327 240 I CA 0.227 61.495 61.300 -0.053 0.000 1.112 240 I CB 0.780 38.745 38.000 -0.057 0.000 1.058 240 I HN 0.541 nan 8.210 nan 0.000 0.396 241 S N 0.265 115.936 115.700 -0.049 0.000 2.543 241 S HA 0.685 5.167 4.470 0.019 0.000 0.274 241 S C -1.206 173.370 174.600 -0.040 0.000 1.149 241 S CA -0.429 57.746 58.200 -0.042 0.000 0.866 241 S CB 2.150 65.325 63.200 -0.042 0.000 1.111 241 S HN 0.029 nan 8.310 nan 0.000 0.457 242 V N 3.730 123.626 119.914 -0.031 0.000 2.735 242 V HA 0.751 4.882 4.120 0.019 0.000 0.310 242 V C -0.219 175.863 176.094 -0.020 0.000 1.061 242 V CA -0.783 61.501 62.300 -0.026 0.000 0.913 242 V CB 2.025 33.835 31.823 -0.022 0.000 1.005 242 V HN 0.896 nan 8.190 nan 0.000 0.428 243 R N 1.838 122.329 120.500 -0.015 0.000 2.533 243 R HA 0.445 4.796 4.340 0.019 0.000 0.288 243 R C -1.699 174.601 176.300 0.000 0.000 1.039 243 R CA -0.583 55.512 56.100 -0.009 0.000 0.909 243 R CB 1.617 31.911 30.300 -0.010 0.000 1.195 243 R HN 0.724 nan 8.270 nan 0.000 0.438 244 D N 4.998 125.399 120.400 0.002 0.000 2.225 244 D HA 0.309 4.961 4.640 0.019 0.000 0.248 244 D C -0.334 175.971 176.300 0.009 0.000 1.096 244 D CA 0.049 54.053 54.000 0.007 0.000 0.863 244 D CB 1.544 42.347 40.800 0.005 0.000 1.156 244 D HN 0.350 nan 8.370 nan 0.000 0.450 245 L N 3.425 124.657 121.223 0.015 0.000 2.386 245 L HA 0.392 4.743 4.340 0.019 0.000 0.271 245 L C -2.267 174.611 176.870 0.013 0.000 0.993 245 L CA -1.952 52.897 54.840 0.015 0.000 0.819 245 L CB 2.605 44.679 42.059 0.025 0.000 1.294 245 L HN 0.091 nan 8.230 nan 0.000 0.414 246 P HA 0.125 nan 4.420 nan 0.000 0.274 246 P C -0.705 176.594 177.300 -0.002 0.000 1.260 246 P CA -0.454 62.647 63.100 0.002 0.000 0.793 246 P CB 0.526 32.224 31.700 -0.003 0.000 1.048 247 A N -0.097 122.719 122.820 -0.007 0.000 2.445 247 A HA 0.460 4.791 4.320 0.019 0.000 0.242 247 A C 1.271 178.835 177.584 -0.033 0.000 1.075 247 A CA 0.514 52.540 52.037 -0.019 0.000 0.777 247 A CB -1.406 17.584 19.000 -0.016 0.000 1.013 247 A HN 0.902 nan 8.150 nan 0.000 0.493 248 G N 0.661 109.426 108.800 -0.059 0.000 2.137 248 G HA2 -0.146 3.825 3.960 0.019 0.000 0.237 248 G HA3 -0.146 3.825 3.960 0.019 0.000 0.237 248 G C -0.184 174.679 174.900 -0.063 0.000 1.002 248 G CA 0.264 45.323 45.100 -0.070 0.000 0.702 248 G HN 0.772 nan 8.290 nan 0.000 0.515 249 E N 1.001 121.166 120.200 -0.058 0.000 2.175 249 E HA 0.390 4.751 4.350 0.019 0.000 0.278 249 E C -2.332 174.244 176.600 -0.039 0.000 0.969 249 E CA -1.884 54.496 56.400 -0.034 0.000 0.796 249 E CB 2.214 31.908 29.700 -0.011 0.000 1.104 249 E HN 0.246 nan 8.360 nan 0.000 0.395 250 P HA 0.120 nan 4.420 nan 0.000 0.276 250 P C -0.410 176.914 177.300 0.040 0.000 1.230 250 P CA -0.324 62.773 63.100 -0.004 0.000 0.776 250 P CB 0.899 32.600 31.700 0.002 0.000 0.888 251 V N 3.134 123.111 119.914 0.105 0.000 2.378 251 V HA 0.687 4.818 4.120 0.019 0.000 0.288 251 V C 0.761 176.901 176.094 0.076 0.000 1.016 251 V CA 0.373 62.739 62.300 0.111 0.000 0.840 251 V CB 0.446 32.394 31.823 0.209 0.000 0.994 251 V HN 1.112 nan 8.190 nan 0.000 0.431 252 G N 4.037 112.833 108.800 -0.007 0.000 2.728 252 G HA2 -0.187 3.784 3.960 0.019 0.000 0.294 252 G HA3 -0.187 3.784 3.960 0.019 0.000 0.294 252 G C -0.739 174.146 174.900 -0.026 0.000 1.342 252 G CA -0.787 44.271 45.100 -0.069 0.000 0.866 252 G HN 0.602 nan 8.290 nan 0.000 0.534 253 Y N 0.914 121.237 120.300 0.040 0.000 2.683 253 Y HA 0.295 4.857 4.550 0.019 0.000 0.340 253 Y C 2.086 178.005 175.900 0.032 0.000 1.245 253 Y CA 1.873 59.993 58.100 0.034 0.000 1.485 253 Y CB 0.564 39.047 38.460 0.039 0.000 1.328 253 Y HN 2.178 nan 8.280 nan 0.000 0.603 254 G N 1.336 110.260 108.800 0.207 0.000 2.220 254 G HA2 -0.191 3.780 3.960 0.019 0.000 0.269 254 G HA3 -0.191 3.780 3.960 0.019 0.000 0.269 254 G C 0.835 175.785 174.900 0.084 0.000 0.977 254 G CA 0.468 45.635 45.100 0.113 0.000 0.634 254 G HN 1.900 nan 8.290 nan 0.000 0.539 255 A N -0.858 122.014 122.820 0.087 0.000 2.715 255 A HA -0.298 4.033 4.320 0.019 0.000 0.301 255 A C 1.650 179.274 177.584 0.067 0.000 1.515 255 A CA 2.346 54.422 52.037 0.065 0.000 0.816 255 A CB -1.779 17.242 19.000 0.034 0.000 1.004 255 A HN 1.562 nan 8.150 nan 0.000 0.483 256 R N -1.464 119.094 120.500 0.096 0.000 2.105 256 R HA -0.105 4.246 4.340 0.019 0.000 0.239 256 R C 0.689 177.072 176.300 0.138 0.000 1.135 256 R CA 1.829 57.989 56.100 0.100 0.000 0.967 256 R CB 0.003 30.366 30.300 0.105 0.000 0.861 256 R HN 0.820 nan 8.270 nan 0.000 0.442 257 Y N 0.285 120.602 120.300 0.029 0.000 2.341 257 Y HA 0.348 4.909 4.550 0.019 0.000 0.337 257 Y C -1.114 174.797 175.900 0.018 0.000 1.014 257 Y CA -0.621 57.495 58.100 0.025 0.000 1.111 257 Y CB 1.765 40.242 38.460 0.028 0.000 1.194 257 Y HN -0.123 nan 8.280 nan 0.000 0.462 258 S N 2.988 118.277 115.700 -0.685 0.000 2.503 258 S HA 0.326 4.807 4.470 0.019 0.000 0.301 258 S C -0.838 173.225 174.600 -0.894 0.000 1.087 258 S CA -0.845 57.021 58.200 -0.556 0.000 1.042 258 S CB 1.120 64.156 63.200 -0.274 0.000 1.043 258 S HN 0.778 nan 8.310 nan 0.000 0.489 259 T N 0.713 115.028 114.554 -0.398 0.000 2.934 259 T HA 0.107 4.468 4.350 0.019 0.000 0.306 259 T C 0.817 175.409 174.700 -0.179 0.000 1.042 259 T CA -0.091 61.896 62.100 -0.189 0.000 1.145 259 T CB 0.290 69.161 68.868 0.006 0.000 0.982 259 T HN 0.669 nan 8.240 nan 0.000 0.544 260 E N 2.061 122.211 120.200 -0.084 0.000 2.158 260 E HA 0.058 4.419 4.350 0.019 0.000 0.191 260 E C 1.103 177.697 176.600 -0.011 0.000 0.982 260 E CA 0.622 56.996 56.400 -0.042 0.000 0.823 260 E CB 0.253 29.972 29.700 0.031 0.000 0.766 260 E HN 0.600 nan 8.360 nan 0.000 0.468 261 R N -0.489 120.018 120.500 0.012 0.000 2.929 261 R HA 0.419 4.771 4.340 0.019 0.000 0.259 261 R C -0.756 175.555 176.300 0.019 0.000 1.141 261 R CA -0.998 55.110 56.100 0.014 0.000 0.991 261 R CB 0.923 31.237 30.300 0.023 0.000 1.287 261 R HN -0.153 nan 8.270 nan 0.000 0.450 262 R N 1.658 122.168 120.500 0.016 0.000 2.484 262 R HA 0.054 4.405 4.340 0.019 0.000 0.293 262 R C -0.265 176.053 176.300 0.030 0.000 1.023 262 R CA 0.732 56.843 56.100 0.018 0.000 1.037 262 R CB 0.437 30.744 30.300 0.012 0.000 0.951 262 R HN 0.365 nan 8.270 nan 0.000 0.418 263 Q N 1.557 121.380 119.800 0.038 0.000 2.501 263 Q HA 0.385 4.736 4.340 0.019 0.000 0.288 263 Q C -1.002 175.022 176.000 0.040 0.000 1.051 263 Q CA -1.077 54.756 55.803 0.051 0.000 0.788 263 Q CB 3.015 31.804 28.738 0.085 0.000 1.469 263 Q HN 0.376 nan 8.270 nan 0.000 0.416 264 R N 1.611 122.134 120.500 0.037 0.000 2.310 264 R HA 0.458 4.810 4.340 0.019 0.000 0.324 264 R C -1.080 175.232 176.300 0.020 0.000 0.955 264 R CA -0.375 55.739 56.100 0.025 0.000 0.830 264 R CB 0.643 30.956 30.300 0.022 0.000 1.154 264 R HN 0.421 nan 8.270 nan 0.000 0.458 265 I N 2.837 123.413 120.570 0.009 0.000 2.493 265 I HA 0.444 4.625 4.170 0.019 0.000 0.298 265 I C 0.646 176.745 176.117 -0.029 0.000 0.998 265 I CA -0.789 60.506 61.300 -0.008 0.000 1.137 265 I CB 1.627 39.631 38.000 0.006 0.000 1.310 265 I HN 0.728 nan 8.210 nan 0.000 0.445 266 G N 4.664 113.432 108.800 -0.052 0.000 2.461 266 G HA2 0.575 4.546 3.960 0.019 0.000 0.323 266 G HA3 0.575 4.546 3.960 0.019 0.000 0.323 266 G C -0.947 173.908 174.900 -0.076 0.000 1.229 266 G CA -0.354 44.707 45.100 -0.064 0.000 0.941 266 G HN 0.305 nan 8.290 nan 0.000 0.477 267 V N 2.186 122.057 119.914 -0.072 0.000 2.465 267 V HA 0.368 4.499 4.120 0.019 0.000 0.279 267 V C 0.149 176.189 176.094 -0.092 0.000 1.045 267 V CA -0.494 61.757 62.300 -0.081 0.000 0.938 267 V CB 1.286 33.065 31.823 -0.073 0.000 0.986 267 V HN 0.491 nan 8.190 nan 0.000 0.467 268 V N 3.667 123.515 119.914 -0.110 0.000 2.581 268 V HA 0.588 4.720 4.120 0.019 0.000 0.303 268 V C 0.584 176.603 176.094 -0.124 0.000 1.041 268 V CA -0.685 61.541 62.300 -0.124 0.000 0.907 268 V CB 1.857 33.584 31.823 -0.159 0.000 0.994 268 V HN 0.960 nan 8.190 nan 0.000 0.442 269 A N 5.635 128.386 122.820 -0.114 0.000 2.990 269 A HA 0.688 5.019 4.320 0.019 0.000 0.282 269 A C -0.260 177.249 177.584 -0.126 0.000 1.688 269 A CA 0.126 52.099 52.037 -0.107 0.000 1.391 269 A CB -0.753 18.194 19.000 -0.089 0.000 1.112 269 A HN 0.831 nan 8.150 nan 0.000 0.588 270 M N 1.261 120.777 119.600 -0.141 0.000 2.389 270 M HA 0.581 5.072 4.480 0.019 0.000 0.291 270 M C -0.459 175.762 176.300 -0.131 0.000 1.128 270 M CA 0.221 55.430 55.300 -0.153 0.000 0.942 270 M CB 1.437 33.902 32.600 -0.224 0.000 1.783 270 M HN 0.692 nan 8.290 nan 0.000 0.501 271 G N 1.819 110.569 108.800 -0.082 0.000 2.749 271 G HA2 0.414 4.385 3.960 0.019 0.000 0.300 271 G HA3 0.414 4.385 3.960 0.019 0.000 0.300 271 G C -0.492 174.433 174.900 0.043 0.000 1.352 271 G CA -0.012 45.049 45.100 -0.065 0.000 0.789 271 G HN 1.004 nan 8.290 nan 0.000 0.509 272 Y N -1.494 118.878 120.300 0.120 0.000 2.421 272 Y HA 0.305 4.866 4.550 0.019 0.000 0.292 272 Y C 2.498 178.448 175.900 0.084 0.000 1.136 272 Y CA 1.292 59.463 58.100 0.119 0.000 1.255 272 Y CB -0.411 38.098 38.460 0.082 0.000 0.991 272 Y HN 0.386 nan 8.280 nan 0.000 0.552 273 A N 1.089 123.891 122.820 -0.030 0.000 2.015 273 A HA -0.148 4.183 4.320 0.019 0.000 0.219 273 A C 1.734 179.354 177.584 0.059 0.000 1.163 273 A CA 1.558 53.626 52.037 0.051 0.000 0.646 273 A CB -0.605 18.362 19.000 -0.054 0.000 0.806 273 A HN 0.581 nan 8.150 nan 0.000 0.448 274 D N -1.297 119.126 120.400 0.039 0.000 2.317 274 D HA 0.135 4.787 4.640 0.019 0.000 0.211 274 D C 1.409 177.767 176.300 0.097 0.000 0.966 274 D CA 1.237 55.259 54.000 0.036 0.000 0.876 274 D CB 0.167 40.958 40.800 -0.015 0.000 0.927 274 D HN 0.628 nan 8.370 nan 0.000 0.519 275 G N 0.561 109.466 108.800 0.175 0.000 2.211 275 G HA2 -0.258 3.713 3.960 0.019 0.000 0.201 275 G HA3 -0.258 3.713 3.960 0.019 0.000 0.201 275 G C 0.027 175.144 174.900 0.361 0.000 0.997 275 G CA -0.331 44.922 45.100 0.256 0.000 0.652 275 G HN 0.347 nan 8.290 nan 0.000 0.500 276 Y N 4.031 124.451 120.300 0.200 0.000 2.442 276 Y HA 0.473 5.034 4.550 0.019 0.000 0.330 276 Y C -1.750 174.310 175.900 0.265 0.000 1.129 276 Y CA -1.395 56.852 58.100 0.245 0.000 1.365 276 Y CB 0.951 39.457 38.460 0.077 0.000 1.233 276 Y HN 0.091 nan 8.280 nan 0.000 0.529 277 P HA 0.075 nan 4.420 nan 0.000 0.276 277 P C -0.026 177.224 177.300 -0.083 0.000 1.243 277 P CA -0.005 62.997 63.100 -0.163 0.000 0.768 277 P CB 1.028 32.567 31.700 -0.269 0.000 0.856 278 R N 3.160 123.654 120.500 -0.010 0.000 2.193 278 R HA -0.144 4.207 4.340 0.019 0.000 0.229 278 R C 1.606 177.783 176.300 -0.205 0.000 1.110 278 R CA 1.115 57.192 56.100 -0.038 0.000 0.988 278 R CB -0.208 29.945 30.300 -0.245 0.000 0.871 278 R HN 0.602 nan 8.270 nan 0.000 0.458 279 H N -0.262 118.513 119.070 -0.490 0.000 2.547 279 H HA 0.089 4.656 4.556 0.019 0.000 0.272 279 H C 0.313 175.328 175.328 -0.521 0.000 0.989 279 H CA 0.390 56.073 56.048 -0.609 0.000 1.214 279 H CB 0.096 29.213 29.762 -1.076 0.000 1.389 279 H HN 0.205 nan 8.280 nan 0.000 0.577 280 A N 1.735 124.383 122.820 -0.285 0.000 2.548 280 A HA 0.345 4.676 4.320 0.019 0.000 0.247 280 A C 0.653 178.296 177.584 0.099 0.000 1.067 280 A CA 0.312 52.366 52.037 0.028 0.000 0.757 280 A CB -0.148 18.967 19.000 0.191 0.000 0.996 280 A HN 0.390 nan 8.150 nan 0.000 0.504 281 A N 3.217 126.127 122.820 0.151 0.000 2.287 281 A HA 0.485 4.816 4.320 0.019 0.000 0.273 281 A C 0.122 177.769 177.584 0.105 0.000 1.091 281 A CA -0.642 51.470 52.037 0.124 0.000 0.817 281 A CB 0.131 19.218 19.000 0.145 0.000 1.069 281 A HN 0.823 nan 8.150 nan 0.000 0.492 282 D N 0.152 120.601 120.400 0.081 0.000 2.458 282 D HA 0.359 5.011 4.640 0.019 0.000 0.243 282 D C 1.174 177.508 176.300 0.057 0.000 1.146 282 D CA 1.983 55.999 54.000 0.027 0.000 0.877 282 D CB 0.811 41.652 40.800 0.068 0.000 1.176 282 D HN 1.108 nan 8.370 nan 0.000 0.461 283 G N 2.029 110.846 108.800 0.029 0.000 2.195 283 G HA2 -0.258 3.713 3.960 0.019 0.000 0.224 283 G HA3 -0.258 3.713 3.960 0.019 0.000 0.224 283 G C 0.584 175.537 174.900 0.088 0.000 0.990 283 G CA 0.047 45.182 45.100 0.059 0.000 0.639 283 G HN 0.572 nan 8.290 nan 0.000 0.514 284 T N 1.866 116.486 114.554 0.111 0.000 2.908 284 T HA 0.335 4.696 4.350 0.019 0.000 0.301 284 T C 0.605 175.399 174.700 0.156 0.000 1.019 284 T CA 0.332 62.529 62.100 0.162 0.000 1.152 284 T CB 1.263 70.267 68.868 0.227 0.000 0.966 284 T HN 0.710 nan 8.240 nan 0.000 0.540 285 L N 6.320 127.648 121.223 0.175 0.000 2.453 285 L HA 0.462 4.813 4.340 0.019 0.000 0.272 285 L C -0.123 176.881 176.870 0.223 0.000 1.182 285 L CA 0.258 55.211 54.840 0.190 0.000 0.858 285 L CB 0.256 42.442 42.059 0.213 0.000 1.120 285 L HN 0.528 nan 8.230 nan 0.000 0.474 286 V N 1.581 121.618 119.914 0.205 0.000 3.130 286 V HA 0.614 4.745 4.120 0.019 0.000 0.310 286 V C -0.994 175.283 176.094 0.305 0.000 1.158 286 V CA -0.914 61.508 62.300 0.203 0.000 1.029 286 V CB 1.826 33.689 31.823 0.068 0.000 1.057 286 V HN 0.580 nan 8.190 nan 0.000 0.436 287 F N 1.594 121.552 119.950 0.012 0.000 2.467 287 F HA 0.765 5.303 4.527 0.019 0.000 0.336 287 F C -0.075 175.699 175.800 -0.042 0.000 1.123 287 F CA -1.263 56.741 58.000 0.008 0.000 0.964 287 F CB 1.734 40.751 39.000 0.029 0.000 1.136 287 F HN 0.395 nan 8.300 nan 0.000 0.447 288 I N 4.216 124.756 120.570 -0.051 0.000 2.382 288 I HA 0.235 4.416 4.170 0.019 0.000 0.286 288 I C -0.514 175.576 176.117 -0.044 0.000 1.002 288 I CA -0.707 60.523 61.300 -0.117 0.000 1.135 288 I CB 1.321 39.101 38.000 -0.367 0.000 1.288 288 I HN 0.488 nan 8.210 nan 0.000 0.448 289 D N 5.433 125.833 120.400 0.000 0.000 2.737 289 D HA -0.210 4.441 4.640 0.019 0.000 0.233 289 D C 1.162 177.499 176.300 0.062 0.000 1.155 289 D CA 1.757 55.774 54.000 0.029 0.000 0.667 289 D CB -0.846 39.965 40.800 0.019 0.000 1.060 289 D HN 1.165 nan 8.370 nan 0.000 0.427 290 G N -0.825 108.054 108.800 0.132 0.000 2.143 290 G HA2 -0.338 3.633 3.960 0.019 0.000 0.249 290 G HA3 -0.338 3.633 3.960 0.019 0.000 0.249 290 G C 0.185 175.128 174.900 0.072 0.000 0.981 290 G CA 0.639 45.880 45.100 0.235 0.000 0.665 290 G HN 0.497 nan 8.290 nan 0.000 0.528 291 K N 0.717 120.969 120.400 -0.245 0.000 2.371 291 K HA 0.534 4.865 4.320 0.019 0.000 0.251 291 K C -2.786 173.283 176.600 -0.885 0.000 0.934 291 K CA -2.268 53.716 56.287 -0.504 0.000 0.798 291 K CB 2.957 35.378 32.500 -0.131 0.000 1.204 291 K HN -0.051 nan 8.250 nan 0.000 0.427 292 P HA 0.079 nan 4.420 nan 0.000 0.268 292 P C -0.432 176.816 177.300 -0.087 0.000 1.205 292 P CA -0.005 62.742 63.100 -0.587 0.000 0.771 292 P CB 0.971 32.515 31.700 -0.261 0.000 0.858 293 G N 1.884 110.677 108.800 -0.013 0.000 2.687 293 G HA2 0.719 4.690 3.960 0.019 0.000 0.291 293 G HA3 0.719 4.690 3.960 0.019 0.000 0.291 293 G C -1.482 173.447 174.900 0.047 0.000 1.420 293 G CA -1.046 44.093 45.100 0.065 0.000 0.796 293 G HN 0.666 nan 8.290 nan 0.000 0.485 294 R N -0.969 119.547 120.500 0.026 0.000 2.795 294 R HA 0.752 5.103 4.340 0.019 0.000 0.275 294 R C -1.197 175.080 176.300 -0.039 0.000 0.981 294 R CA -0.922 55.188 56.100 0.017 0.000 0.917 294 R CB 2.060 32.372 30.300 0.020 0.000 1.202 294 R HN 0.539 nan 8.270 nan 0.000 0.469 295 L N 2.817 124.029 121.223 -0.019 0.000 2.380 295 L HA 0.410 4.761 4.340 0.019 0.000 0.273 295 L C -0.648 176.132 176.870 -0.150 0.000 1.138 295 L CA -0.321 54.485 54.840 -0.056 0.000 0.832 295 L CB 1.269 43.348 42.059 0.034 0.000 1.124 295 L HN 0.633 nan 8.230 nan 0.000 0.454 296 V N 2.317 122.074 119.914 -0.261 0.000 2.760 296 V HA 1.029 5.160 4.120 0.019 0.000 0.309 296 V C -0.032 175.844 176.094 -0.363 0.000 1.077 296 V CA -0.031 61.930 62.300 -0.566 0.000 0.910 296 V CB 0.840 31.992 31.823 -1.118 0.000 1.008 296 V HN 1.324 nan 8.190 nan 0.000 0.424 297 G N 2.416 111.072 108.800 -0.240 0.000 2.705 297 G HA2 0.058 4.030 3.960 0.019 0.000 0.686 297 G HA3 0.058 4.030 3.960 0.019 0.000 0.686 297 G C -0.566 174.356 174.900 0.037 0.000 1.285 297 G CA -0.221 44.888 45.100 0.014 0.000 0.800 297 G HN 1.716 nan 8.290 nan 0.000 0.611 298 R N 0.244 120.796 120.500 0.088 0.000 2.522 298 R HA 0.410 4.761 4.340 0.019 0.000 0.284 298 R C 0.796 177.170 176.300 0.124 0.000 1.032 298 R CA 0.011 56.175 56.100 0.108 0.000 1.049 298 R CB 0.408 30.792 30.300 0.141 0.000 0.956 298 R HN 0.887 nan 8.270 nan 0.000 0.422 299 V N 4.905 124.912 119.914 0.154 0.000 2.599 299 V HA 0.042 4.173 4.120 0.019 0.000 0.300 299 V C 0.424 176.690 176.094 0.288 0.000 1.034 299 V CA 0.508 62.926 62.300 0.197 0.000 1.115 299 V CB 1.030 33.028 31.823 0.292 0.000 0.934 299 V HN 0.903 nan 8.190 nan 0.000 0.485 300 S N 4.101 119.906 115.700 0.174 0.000 2.738 300 S HA 0.371 4.852 4.470 0.019 0.000 0.284 300 S C 1.038 175.445 174.600 -0.322 0.000 1.146 300 S CA -0.591 57.699 58.200 0.151 0.000 0.997 300 S CB 1.274 64.517 63.200 0.072 0.000 1.081 300 S HN 0.836 nan 8.310 nan 0.000 0.553 301 M N 0.985 120.221 119.600 -0.607 0.000 2.117 301 M HA -0.134 4.358 4.480 0.019 0.000 0.262 301 M C 0.044 176.023 176.300 -0.535 0.000 1.065 301 M CA 1.829 56.449 55.300 -1.132 0.000 1.114 301 M CB -0.045 32.233 32.600 -0.536 0.000 1.361 301 M HN 0.526 nan 8.290 nan 0.000 0.408 302 D N -0.990 119.246 120.400 -0.275 0.000 2.479 302 D HA 0.270 4.921 4.640 0.019 0.000 0.216 302 D C 0.121 176.343 176.300 -0.131 0.000 1.110 302 D CA 0.386 54.286 54.000 -0.167 0.000 0.841 302 D CB 0.814 41.545 40.800 -0.115 0.000 1.040 302 D HN 0.359 nan 8.370 nan 0.000 0.505 303 M N 0.786 120.313 119.600 -0.123 0.000 2.531 303 M HA 0.444 4.935 4.480 0.019 0.000 0.286 303 M C -1.655 174.589 176.300 -0.092 0.000 1.232 303 M CA -1.027 54.210 55.300 -0.105 0.000 0.877 303 M CB 3.284 35.826 32.600 -0.095 0.000 1.726 303 M HN -0.183 nan 8.290 nan 0.000 0.463 304 L N -0.707 120.451 121.223 -0.109 0.000 2.409 304 L HA 0.995 5.347 4.340 0.019 0.000 0.255 304 L C -0.767 176.036 176.870 -0.112 0.000 1.027 304 L CA -0.446 54.332 54.840 -0.103 0.000 0.834 304 L CB 1.881 43.846 42.059 -0.157 0.000 1.426 304 L HN 0.729 nan 8.230 nan 0.000 0.411 305 T N -0.424 114.071 114.554 -0.099 0.000 2.863 305 T HA 0.854 5.216 4.350 0.019 0.000 0.285 305 T C -0.270 174.357 174.700 -0.121 0.000 1.009 305 T CA -0.355 61.684 62.100 -0.101 0.000 0.989 305 T CB 1.641 70.462 68.868 -0.079 0.000 1.004 305 T HN 1.401 nan 8.240 nan 0.000 0.455 306 V N -1.286 118.556 119.914 -0.121 0.000 3.001 306 V HA 0.745 4.876 4.120 0.019 0.000 0.314 306 V C -1.115 174.912 176.094 -0.111 0.000 1.099 306 V CA -1.094 61.129 62.300 -0.128 0.000 0.989 306 V CB 1.986 33.724 31.823 -0.143 0.000 1.040 306 V HN 0.892 nan 8.190 nan 0.000 0.434 307 D N 1.751 122.091 120.400 -0.100 0.000 2.316 307 D HA 0.394 5.045 4.640 0.019 0.000 0.245 307 D C 0.424 176.713 176.300 -0.018 0.000 1.171 307 D CA -0.013 53.962 54.000 -0.041 0.000 0.856 307 D CB 1.198 41.992 40.800 -0.010 0.000 1.090 307 D HN 0.651 nan 8.370 nan 0.000 0.476 308 L N 3.047 124.276 121.223 0.009 0.000 2.728 308 L HA 0.074 4.425 4.340 0.019 0.000 0.238 308 L C 1.860 178.810 176.870 0.134 0.000 1.143 308 L CA -0.036 54.833 54.840 0.049 0.000 0.937 308 L CB 0.169 42.224 42.059 -0.007 0.000 1.225 308 L HN 0.365 nan 8.230 nan 0.000 0.507 309 T N -0.164 114.456 114.554 0.111 0.000 2.746 309 T HA -0.157 4.205 4.350 0.019 0.000 0.267 309 T C 1.226 175.957 174.700 0.053 0.000 1.039 309 T CA 1.724 63.867 62.100 0.072 0.000 1.142 309 T CB -0.192 68.712 68.868 0.059 0.000 0.866 309 T HN 0.464 nan 8.240 nan 0.000 0.444 310 D N 0.526 120.954 120.400 0.047 0.000 2.336 310 D HA -0.003 4.648 4.640 0.019 0.000 0.228 310 D C -0.234 175.893 176.300 -0.288 0.000 1.120 310 D CA -0.034 53.901 54.000 -0.109 0.000 0.839 310 D CB -0.603 40.093 40.800 -0.173 0.000 0.932 310 D HN 0.409 nan 8.370 nan 0.000 0.509 311 H N 0.482 119.535 119.070 -0.030 0.000 2.355 311 H HA 0.235 4.802 4.556 0.019 0.000 0.232 311 H C -1.625 173.687 175.328 -0.027 0.000 1.422 311 H CA -1.411 54.616 56.048 -0.035 0.000 1.261 311 H CB 1.215 30.951 29.762 -0.044 0.000 1.595 311 H HN -0.011 nan 8.280 nan 0.000 0.529 312 P HA -0.157 nan 4.420 nan 0.000 0.222 312 P C 1.016 178.331 177.300 0.025 0.000 1.147 312 P CA 0.975 64.089 63.100 0.024 0.000 0.790 312 P CB 0.649 32.349 31.700 0.000 0.000 0.780 313 Q N -0.586 119.231 119.800 0.029 0.000 2.432 313 Q HA 0.228 4.579 4.340 0.019 0.000 0.205 313 Q C 1.021 177.036 176.000 0.025 0.000 0.945 313 Q CA 0.196 56.011 55.803 0.022 0.000 0.924 313 Q CB -0.342 28.406 28.738 0.017 0.000 1.016 313 Q HN 0.209 nan 8.270 nan 0.000 0.503 314 A N -0.864 121.982 122.820 0.044 0.000 2.286 314 A HA 0.792 5.123 4.320 0.019 0.000 0.286 314 A C 0.557 178.142 177.584 0.002 0.000 1.097 314 A CA 0.330 52.379 52.037 0.020 0.000 0.821 314 A CB 0.603 19.612 19.000 0.014 0.000 1.076 314 A HN 0.303 nan 8.150 nan 0.000 0.490 315 G N -0.976 107.814 108.800 -0.018 0.000 2.441 315 G HA2 0.400 4.372 3.960 0.019 0.000 0.225 315 G HA3 0.400 4.372 3.960 0.019 0.000 0.225 315 G C -1.008 173.874 174.900 -0.030 0.000 1.200 315 G CA -0.831 44.257 45.100 -0.021 0.000 0.947 315 G HN 0.791 nan 8.290 nan 0.000 0.484 316 L N 1.686 122.894 121.223 -0.027 0.000 2.578 316 L HA 0.321 4.672 4.340 0.019 0.000 0.279 316 L C 1.756 178.609 176.870 -0.029 0.000 1.227 316 L CA 1.799 56.621 54.840 -0.030 0.000 0.900 316 L CB 0.295 42.339 42.059 -0.025 0.000 1.144 316 L HN 1.832 nan 8.230 nan 0.000 0.496 317 G N 1.898 110.677 108.800 -0.035 0.000 2.176 317 G HA2 -0.283 3.688 3.960 0.019 0.000 0.253 317 G HA3 -0.283 3.688 3.960 0.019 0.000 0.253 317 G C 0.450 175.330 174.900 -0.034 0.000 0.979 317 G CA 0.183 45.263 45.100 -0.033 0.000 0.641 317 G HN 0.566 nan 8.290 nan 0.000 0.530 318 S N 0.242 115.919 115.700 -0.038 0.000 2.560 318 S HA 0.373 4.854 4.470 0.019 0.000 0.284 318 S C 0.744 175.315 174.600 -0.047 0.000 1.327 318 S CA -0.086 58.091 58.200 -0.039 0.000 1.055 318 S CB 1.054 64.224 63.200 -0.050 0.000 0.868 318 S HN 0.611 nan 8.310 nan 0.000 0.506 319 R N 2.047 122.526 120.500 -0.034 0.000 2.308 319 R HA 0.455 4.806 4.340 0.019 0.000 0.305 319 R C -1.438 174.841 176.300 -0.034 0.000 1.053 319 R CA -0.291 55.789 56.100 -0.034 0.000 0.957 319 R CB 0.451 30.742 30.300 -0.015 0.000 1.022 319 R HN 0.421 nan 8.270 nan 0.000 0.461 320 V N 4.279 124.162 119.914 -0.052 0.000 2.487 320 V HA 0.214 4.345 4.120 0.019 0.000 0.298 320 V C -0.424 175.642 176.094 -0.047 0.000 1.028 320 V CA -0.743 61.525 62.300 -0.053 0.000 0.860 320 V CB 1.535 33.296 31.823 -0.102 0.000 0.991 320 V HN 0.798 nan 8.190 nan 0.000 0.427 321 E N 4.312 124.521 120.200 0.016 0.000 2.115 321 E HA 0.287 4.648 4.350 0.019 0.000 0.282 321 E C -0.116 176.498 176.600 0.023 0.000 0.987 321 E CA -0.673 55.733 56.400 0.009 0.000 0.797 321 E CB 1.124 30.854 29.700 0.050 0.000 1.086 321 E HN 0.505 nan 8.360 nan 0.000 0.397 322 L N 4.263 125.456 121.223 -0.050 0.000 2.202 322 L HA 0.168 4.519 4.340 0.019 0.000 0.205 322 L C 0.288 177.341 176.870 0.305 0.000 1.083 322 L CA 1.006 55.869 54.840 0.038 0.000 0.790 322 L CB -1.123 40.834 42.059 -0.171 0.000 0.942 322 L HN 0.648 nan 8.230 nan 0.000 0.452 323 W N -1.987 119.389 121.300 0.126 0.000 3.066 323 W HA 0.626 5.298 4.660 0.019 0.000 0.330 323 W C -0.274 176.262 176.519 0.028 0.000 1.253 323 W CA -0.661 56.733 57.345 0.083 0.000 1.187 323 W CB 0.429 29.947 29.460 0.097 0.000 1.434 323 W HN 0.119 nan 8.180 nan 0.000 0.572 324 G N 0.044 109.058 108.800 0.356 0.000 2.441 324 G HA2 0.214 4.185 3.960 0.019 0.000 0.222 324 G HA3 0.214 4.185 3.960 0.019 0.000 0.222 324 G C -2.618 172.328 174.900 0.076 0.000 1.254 324 G CA -0.074 45.142 45.100 0.193 0.000 0.959 324 G HN 0.466 nan 8.290 nan 0.000 0.474 325 P HA 0.055 nan 4.420 nan 0.000 0.229 325 P C 0.736 177.959 177.300 -0.128 0.000 1.160 325 P CA 0.895 63.971 63.100 -0.040 0.000 0.777 325 P CB 0.161 31.837 31.700 -0.040 0.000 0.814 326 N N -0.498 118.043 118.700 -0.265 0.000 2.415 326 N HA 0.055 4.806 4.740 0.019 0.000 0.174 326 N C 0.143 175.400 175.510 -0.422 0.000 1.048 326 N CA 0.483 53.191 53.050 -0.571 0.000 0.895 326 N CB 0.858 38.508 38.487 -1.395 0.000 1.036 326 N HN 0.024 nan 8.380 nan 0.000 0.449 327 V N 3.827 123.633 119.914 -0.180 0.000 2.289 327 V HA 0.311 4.442 4.120 0.019 0.000 0.272 327 V C -2.484 173.670 176.094 0.100 0.000 1.026 327 V CA -1.648 60.667 62.300 0.025 0.000 0.807 327 V CB 1.372 33.273 31.823 0.130 0.000 1.044 327 V HN -0.098 nan 8.190 nan 0.000 0.443 328 P HA 0.091 nan 4.420 nan 0.000 0.271 328 P C 0.935 178.251 177.300 0.027 0.000 1.220 328 P CA 0.301 63.427 63.100 0.043 0.000 0.768 328 P CB 1.572 33.284 31.700 0.020 0.000 0.848 329 V N 4.087 123.971 119.914 -0.050 0.000 2.515 329 V HA -0.118 4.013 4.120 0.019 0.000 0.250 329 V C 2.036 177.991 176.094 -0.230 0.000 1.058 329 V CA 2.730 64.878 62.300 -0.253 0.000 1.064 329 V CB -1.270 30.152 31.823 -0.668 0.000 0.675 329 V HN 0.735 nan 8.190 nan 0.000 0.461 330 G N -0.812 107.896 108.800 -0.154 0.000 2.402 330 G HA2 -0.160 3.811 3.960 0.019 0.000 0.216 330 G HA3 -0.160 3.811 3.960 0.019 0.000 0.216 330 G C 1.756 176.593 174.900 -0.105 0.000 1.162 330 G CA 0.910 45.935 45.100 -0.124 0.000 0.777 330 G HN 0.716 nan 8.290 nan 0.000 0.539 331 A N 0.540 123.326 122.820 -0.057 0.000 1.902 331 A HA 0.072 4.404 4.320 0.019 0.000 0.217 331 A C 2.341 179.890 177.584 -0.058 0.000 1.181 331 A CA 1.662 53.678 52.037 -0.035 0.000 0.623 331 A CB -0.464 18.544 19.000 0.013 0.000 0.818 331 A HN 0.467 nan 8.150 nan 0.000 0.443 332 L N 0.019 121.220 121.223 -0.036 0.000 1.990 332 L HA -0.147 4.204 4.340 0.019 0.000 0.213 332 L C 2.637 179.362 176.870 -0.242 0.000 1.072 332 L CA 2.573 57.407 54.840 -0.010 0.000 0.755 332 L CB -0.910 41.203 42.059 0.090 0.000 0.889 332 L HN 0.334 nan 8.230 nan 0.000 0.432 333 A N -0.513 122.096 122.820 -0.352 0.000 1.902 333 A HA -0.072 4.259 4.320 0.019 0.000 0.217 333 A C 2.394 179.470 177.584 -0.846 0.000 1.181 333 A CA 1.832 53.467 52.037 -0.670 0.000 0.623 333 A CB -1.252 17.527 19.000 -0.369 0.000 0.818 333 A HN 0.630 nan 8.150 nan 0.000 0.443 334 A N -0.902 121.657 122.820 -0.435 0.000 2.121 334 A HA -0.130 4.202 4.320 0.019 0.000 0.218 334 A C 2.071 179.476 177.584 -0.298 0.000 1.154 334 A CA 1.425 53.277 52.037 -0.309 0.000 0.679 334 A CB -0.519 18.392 19.000 -0.149 0.000 0.795 334 A HN 0.687 nan 8.150 nan 0.000 0.458 335 Q N -0.365 119.243 119.800 -0.320 0.000 2.112 335 Q HA -0.203 4.148 4.340 0.019 0.000 0.206 335 Q C 0.833 176.813 176.000 -0.034 0.000 0.987 335 Q CA 2.034 57.772 55.803 -0.109 0.000 0.858 335 Q CB -0.177 28.590 28.738 0.048 0.000 0.905 335 Q HN 0.848 nan 8.270 nan 0.000 0.420 336 F N -3.047 116.892 119.950 -0.017 0.000 2.805 336 F HA 0.631 5.169 4.527 0.018 0.000 0.317 336 F C 0.707 176.442 175.800 -0.108 0.000 1.146 336 F CA -0.182 57.794 58.000 -0.039 0.000 1.265 336 F CB 0.435 39.421 39.000 -0.023 0.000 0.992 336 F HN 0.069 nan 8.300 nan 0.000 0.511 337 G N 0.346 109.031 108.800 -0.192 0.000 2.141 337 G HA2 -0.262 3.709 3.960 0.019 0.000 0.242 337 G HA3 -0.262 3.709 3.960 0.019 0.000 0.242 337 G C 0.283 175.079 174.900 -0.174 0.000 0.982 337 G CA 0.290 45.312 45.100 -0.131 0.000 0.662 337 G HN 0.712 nan 8.290 nan 0.000 0.527 338 S N -0.519 114.977 115.700 -0.339 0.000 2.694 338 S HA 0.874 5.355 4.470 0.019 0.000 0.278 338 S C 0.514 174.977 174.600 -0.229 0.000 1.152 338 S CA -0.098 57.953 58.200 -0.249 0.000 1.010 338 S CB 0.684 63.761 63.200 -0.206 0.000 1.104 338 S HN 1.215 nan 8.310 nan 0.000 0.547 339 I N -1.218 119.271 120.570 -0.136 0.000 2.785 339 I HA 0.558 4.739 4.170 0.019 0.000 0.302 339 I C -2.186 173.925 176.117 -0.010 0.000 1.069 339 I CA -2.685 58.591 61.300 -0.039 0.000 1.045 339 I CB 2.176 40.193 38.000 0.028 0.000 1.236 339 I HN 0.366 nan 8.210 nan 0.000 0.429 340 P HA -0.185 nan 4.420 nan 0.000 0.218 340 P C 1.268 178.527 177.300 -0.069 0.000 1.148 340 P CA 1.663 64.688 63.100 -0.124 0.000 0.822 340 P CB -0.133 31.477 31.700 -0.149 0.000 0.784 341 Y N 0.678 120.925 120.300 -0.089 0.000 2.102 341 Y HA -0.223 4.339 4.550 0.020 0.000 0.280 341 Y C 3.082 178.889 175.900 -0.155 0.000 1.178 341 Y CA 1.740 59.785 58.100 -0.091 0.000 1.146 341 Y CB -1.574 36.808 38.460 -0.130 0.000 0.968 341 Y HN 0.076 nan 8.280 nan 0.000 0.504 342 Q N 0.183 120.011 119.800 0.045 0.000 2.046 342 Q HA -0.146 4.206 4.340 0.019 0.000 0.200 342 Q C 2.113 178.092 176.000 -0.035 0.000 0.975 342 Q CA 1.452 57.245 55.803 -0.018 0.000 0.836 342 Q CB -0.218 28.509 28.738 -0.018 0.000 0.896 342 Q HN 0.527 nan 8.270 nan 0.000 0.428 343 L N 0.387 121.550 121.223 -0.100 0.000 2.017 343 L HA -0.207 4.145 4.340 0.019 0.000 0.208 343 L C 2.497 179.293 176.870 -0.123 0.000 1.073 343 L CA 0.902 55.650 54.840 -0.154 0.000 0.745 343 L CB -0.541 41.250 42.059 -0.447 0.000 0.894 343 L HN 0.323 nan 8.230 nan 0.000 0.432 344 L N -0.844 120.256 121.223 -0.206 0.000 2.012 344 L HA -0.268 4.084 4.340 0.019 0.000 0.210 344 L C 2.732 179.594 176.870 -0.014 0.000 1.073 344 L CA 1.239 56.026 54.840 -0.088 0.000 0.748 344 L CB -0.742 41.282 42.059 -0.059 0.000 0.891 344 L HN 0.384 nan 8.230 nan 0.000 0.431 345 C N -0.006 119.282 119.300 -0.021 0.000 2.419 345 C HA -0.100 4.371 4.460 0.019 0.000 0.281 345 C C 2.316 177.318 174.990 0.019 0.000 1.336 345 C CA 0.538 59.547 59.018 -0.015 0.000 1.770 345 C CB -1.235 26.468 27.740 -0.061 0.000 1.929 345 C HN 0.539 nan 8.230 nan 0.000 0.509 346 N N 0.702 119.433 118.700 0.051 0.000 2.461 346 N HA 0.069 4.820 4.740 0.019 0.000 0.188 346 N C 0.177 175.753 175.510 0.110 0.000 1.134 346 N CA 0.097 53.197 53.050 0.082 0.000 0.878 346 N CB -0.317 38.237 38.487 0.110 0.000 0.972 346 N HN 0.422 nan 8.380 nan 0.000 0.456 347 L N 1.527 122.818 121.223 0.114 0.000 2.559 347 L HA 0.012 4.363 4.340 0.019 0.000 0.274 347 L C 0.045 176.946 176.870 0.052 0.000 1.205 347 L CA 0.859 55.759 54.840 0.100 0.000 0.907 347 L CB 0.106 42.207 42.059 0.070 0.000 1.153 347 L HN -0.037 nan 8.230 nan 0.000 0.490 348 K N 4.027 124.453 120.400 0.043 0.000 2.509 348 K HA 0.463 4.794 4.320 0.019 0.000 0.266 348 K C 0.166 176.769 176.600 0.004 0.000 0.987 348 K CA -0.595 55.706 56.287 0.025 0.000 0.868 348 K CB 2.283 34.804 32.500 0.034 0.000 1.421 348 K HN 0.498 nan 8.250 nan 0.000 0.444 349 R N -0.667 119.833 120.500 -0.001 0.000 2.299 349 R HA -0.239 4.112 4.340 0.019 0.000 0.153 349 R C 0.144 176.429 176.300 -0.024 0.000 0.885 349 R CA 1.717 57.810 56.100 -0.012 0.000 1.883 349 R CB -1.765 28.524 30.300 -0.018 0.000 0.864 349 R HN 0.502 nan 8.270 nan 0.000 0.666 350 V N 0.552 120.444 119.914 -0.037 0.000 2.963 350 V HA 0.499 4.630 4.120 0.019 0.000 0.306 350 V C -1.937 174.128 176.094 -0.049 0.000 1.077 350 V CA -1.112 61.156 62.300 -0.054 0.000 1.124 350 V CB 0.471 32.244 31.823 -0.082 0.000 0.987 350 V HN 0.199 nan 8.190 nan 0.000 0.487 351 P HA 0.351 nan 4.420 nan 0.000 0.269 351 P C -0.779 176.472 177.300 -0.082 0.000 1.209 351 P CA -0.096 62.976 63.100 -0.046 0.000 0.776 351 P CB 0.304 31.981 31.700 -0.040 0.000 0.876 352 R N 1.272 121.719 120.500 -0.089 0.000 2.265 352 R HA 0.476 4.827 4.340 0.019 0.000 0.328 352 R C -1.036 175.098 176.300 -0.276 0.000 0.969 352 R CA -0.822 55.142 56.100 -0.227 0.000 0.832 352 R CB 1.239 31.387 30.300 -0.254 0.000 1.139 352 R HN 0.228 nan 8.270 nan 0.000 0.457 353 V N 5.083 124.812 119.914 -0.308 0.000 2.334 353 V HA 0.262 4.394 4.120 0.019 0.000 0.281 353 V C -0.711 175.237 176.094 -0.243 0.000 1.016 353 V CA -0.868 61.329 62.300 -0.172 0.000 0.832 353 V CB 0.546 32.321 31.823 -0.081 0.000 0.999 353 V HN 0.597 nan 8.190 nan 0.000 0.439 354 Y N 2.884 123.201 120.300 0.027 0.000 2.304 354 Y HA 0.530 5.091 4.550 0.018 0.000 0.328 354 Y C 0.970 176.888 175.900 0.030 0.000 1.123 354 Y CA -0.036 58.087 58.100 0.037 0.000 1.218 354 Y CB 1.559 40.040 38.460 0.036 0.000 1.207 354 Y HN 0.706 nan 8.280 nan 0.000 0.495 355 S N 0.368 116.165 115.700 0.161 0.000 2.599 355 S HA 0.715 5.197 4.470 0.019 0.000 0.294 355 S C 0.506 175.171 174.600 0.110 0.000 1.094 355 S CA -0.387 57.878 58.200 0.109 0.000 0.931 355 S CB 1.720 64.958 63.200 0.065 0.000 1.093 355 S HN 1.424 nan 8.310 nan 0.000 0.488 356 G N -0.105 108.742 108.800 0.079 0.000 2.143 356 G HA2 0.049 4.020 3.960 0.019 0.000 0.249 356 G HA3 0.049 4.020 3.960 0.019 0.000 0.249 356 G C 0.476 175.414 174.900 0.062 0.000 0.981 356 G CA 0.132 45.272 45.100 0.067 0.000 0.665 356 G HN 1.520 nan 8.290 nan 0.000 0.528 357 A N 0.000 122.857 122.820 0.062 0.000 2.254 357 A HA 0.000 4.331 4.320 0.019 0.000 0.244 357 A CA 0.000 52.059 52.037 0.036 0.000 0.836 357 A CB 0.000 19.013 19.000 0.022 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486