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 3ad7_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLLPEHPEF LWNNPEPKKS YDVVIVGGGG HGLATAYYLA KNHGITNVAV DATA SEQUENCE LEKGWLAGGN MARNTTIIRS NYLWDESAGI YEKSLKLWEE LPEELEYDFL DATA SEQUENCE FSQRGVLNLA HTLGDVRESI RRVEANKFNG VDAEWLTPEQ VKEVCPIINT DATA SEQUENCE GDNIRYPVMG ATYQPRAGIA KHDHVAWAFA RKANEMGVDI IQNCEVTGFL DATA SEQUENCE KDGEKVTGVK TTRGTILAGK VALAGAGHSS VLAELAGFEL PIQSHPLQAL DATA SEQUENCE VSELFEPVHP TVVMSNHIHV YVSQAHKGEL VMGAGIDSYN GYGQRGAFHV DATA SEQUENCE IEEQMAAAVE LFPIFARAHV LRTWGGIVDT TMDASPIISK TPIQNLYVNC DATA SEQUENCE GWGTGGFKGT PGAGYTLAHT IAHDEPHKLN APFALERFET GHLIDEHGAA DATA SEQUENCE AVAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 D N 0.220 120.587 120.400 -0.056 0.000 2.649 2 D HA 0.617 5.256 4.640 -0.001 0.000 0.249 2 D C -0.234 176.038 176.300 -0.048 0.000 1.112 2 D CA -0.137 53.829 54.000 -0.057 0.000 0.850 2 D CB 1.516 42.268 40.800 -0.080 0.000 1.399 2 D HN 0.394 nan 8.370 nan 0.000 0.503 3 L N 1.294 122.494 121.223 -0.039 0.000 2.872 3 L HA 0.329 4.669 4.340 -0.001 0.000 0.245 3 L C 0.184 177.030 176.870 -0.040 0.000 1.211 3 L CA -0.095 54.725 54.840 -0.033 0.000 1.013 3 L CB -0.281 41.765 42.059 -0.022 0.000 1.326 3 L HN 0.089 nan 8.230 nan 0.000 0.525 4 L N 1.320 122.510 121.223 -0.055 0.000 2.421 4 L HA 0.434 4.773 4.340 -0.001 0.000 0.263 4 L C -1.846 174.961 176.870 -0.105 0.000 1.122 4 L CA -1.875 52.923 54.840 -0.069 0.000 0.804 4 L CB 0.455 42.473 42.059 -0.068 0.000 1.150 4 L HN -0.072 nan 8.230 nan 0.000 0.457 5 P HA 0.133 nan 4.420 nan 0.000 0.275 5 P C -0.570 176.516 177.300 -0.357 0.000 1.228 5 P CA -0.278 62.694 63.100 -0.213 0.000 0.786 5 P CB 1.169 32.734 31.700 -0.226 0.000 0.927 6 E N 0.040 120.089 120.200 -0.252 0.000 2.307 6 E HA 0.017 4.367 4.350 -0.001 0.000 0.195 6 E C 0.113 176.449 176.600 -0.440 0.000 0.975 6 E CA 0.478 56.700 56.400 -0.297 0.000 0.878 6 E CB 0.145 29.739 29.700 -0.176 0.000 0.845 6 E HN 0.553 nan 8.360 nan 0.000 0.488 7 H N 0.991 120.035 119.070 -0.043 0.000 2.448 7 H HA 0.263 4.819 4.556 -0.001 0.000 0.237 7 H C -2.389 172.910 175.328 -0.048 0.000 1.391 7 H CA -1.843 54.246 56.048 0.068 0.000 1.477 7 H CB 0.587 30.420 29.762 0.118 0.000 1.520 7 H HN 0.061 nan 8.280 nan 0.000 0.502 8 P HA -0.009 nan 4.420 nan 0.000 0.267 8 P C 1.158 178.454 177.300 -0.007 0.000 1.200 8 P CA 0.083 63.150 63.100 -0.055 0.000 0.772 8 P CB 1.561 33.219 31.700 -0.070 0.000 0.855 9 E N 0.609 120.820 120.200 0.019 0.000 2.338 9 E HA -0.056 4.293 4.350 -0.001 0.000 0.197 9 E C -0.300 176.344 176.600 0.072 0.000 1.007 9 E CA 0.406 56.823 56.400 0.029 0.000 0.849 9 E CB 0.043 29.766 29.700 0.039 0.000 0.774 9 E HN 0.374 nan 8.360 nan 0.000 0.506 10 F N -0.361 119.536 119.950 -0.088 0.000 2.561 10 F HA 0.297 4.824 4.527 -0.001 0.000 0.313 10 F C -0.272 175.458 175.800 -0.117 0.000 1.126 10 F CA -0.780 57.153 58.000 -0.112 0.000 0.918 10 F CB 1.171 40.136 39.000 -0.058 0.000 1.199 10 F HN -0.246 nan 8.300 nan 0.000 0.444 11 L N 2.974 123.518 121.223 -1.131 0.000 2.541 11 L HA 0.354 4.694 4.340 -0.001 0.000 0.187 11 L C -1.053 175.347 176.870 -0.783 0.000 1.098 11 L CA 0.027 54.362 54.840 -0.842 0.000 0.846 11 L CB 0.392 41.789 42.059 -1.104 0.000 1.151 11 L HN 0.693 nan 8.230 nan 0.000 0.492 12 W N -1.621 119.084 121.300 -0.993 0.000 3.066 12 W HA 0.451 5.110 4.660 -0.001 0.000 0.330 12 W C -1.439 174.896 176.519 -0.307 0.000 1.253 12 W CA -1.118 55.935 57.345 -0.487 0.000 1.187 12 W CB 0.081 29.423 29.460 -0.196 0.000 1.434 12 W HN -0.284 nan 8.180 nan 0.000 0.572 13 N N 1.099 120.010 118.700 0.352 0.000 2.489 13 N HA 0.300 5.039 4.740 -0.001 0.000 0.284 13 N C -1.081 174.620 175.510 0.319 0.000 1.158 13 N CA -0.607 52.650 53.050 0.344 0.000 0.965 13 N CB 1.200 39.880 38.487 0.321 0.000 1.195 13 N HN 0.567 nan 8.380 nan 0.000 0.506 14 N N 0.998 119.841 118.700 0.238 0.000 3.112 14 N HA 0.234 4.974 4.740 -0.001 0.000 0.270 14 N C -2.317 173.264 175.510 0.118 0.000 1.385 14 N CA -0.872 52.285 53.050 0.177 0.000 0.986 14 N CB 0.733 39.322 38.487 0.170 0.000 1.261 14 N HN 0.384 nan 8.380 nan 0.000 0.495 15 P HA 0.170 nan 4.420 nan 0.000 0.277 15 P C -0.317 177.029 177.300 0.077 0.000 1.240 15 P CA -0.264 62.892 63.100 0.094 0.000 0.798 15 P CB 1.113 32.878 31.700 0.108 0.000 0.979 16 E N 2.293 122.535 120.200 0.069 0.000 2.413 16 E HA 0.116 4.465 4.350 -0.001 0.000 0.263 16 E C -1.772 174.880 176.600 0.086 0.000 1.015 16 E CA -1.190 55.247 56.400 0.062 0.000 0.916 16 E CB -0.367 29.361 29.700 0.048 0.000 0.947 16 E HN 0.407 nan 8.360 nan 0.000 0.440 17 P HA 0.059 nan 4.420 nan 0.000 0.268 17 P C -0.361 177.019 177.300 0.133 0.000 1.205 17 P CA 0.105 63.302 63.100 0.160 0.000 0.771 17 P CB 0.790 32.565 31.700 0.125 0.000 0.858 18 K N 1.268 121.758 120.400 0.151 0.000 2.102 18 K HA 0.150 4.469 4.320 -0.001 0.000 0.244 18 K C 1.490 178.041 176.600 -0.081 0.000 1.021 18 K CA -0.651 55.586 56.287 -0.083 0.000 0.913 18 K CB 0.655 32.927 32.500 -0.381 0.000 1.062 18 K HN 0.328 nan 8.250 nan 0.000 0.485 19 K N 0.396 120.726 120.400 -0.118 0.000 2.211 19 K HA -0.089 4.231 4.320 -0.001 0.000 0.203 19 K C -0.065 176.493 176.600 -0.071 0.000 1.050 19 K CA 1.135 57.382 56.287 -0.066 0.000 0.945 19 K CB 0.195 32.658 32.500 -0.062 0.000 0.732 19 K HN 0.632 nan 8.250 nan 0.000 0.451 20 S N -2.028 113.552 115.700 -0.200 0.000 2.587 20 S HA 0.478 4.948 4.470 -0.001 0.000 0.269 20 S C -1.449 172.919 174.600 -0.387 0.000 1.154 20 S CA -1.092 57.027 58.200 -0.135 0.000 0.824 20 S CB 0.977 64.134 63.200 -0.071 0.000 1.118 20 S HN 0.110 nan 8.310 nan 0.000 0.462 21 Y N -0.033 120.273 120.300 0.010 0.000 2.571 21 Y HA 0.409 4.958 4.550 -0.001 0.000 0.341 21 Y C 0.431 176.340 175.900 0.016 0.000 1.076 21 Y CA -0.963 57.145 58.100 0.012 0.000 1.029 21 Y CB 1.400 39.867 38.460 0.012 0.000 1.308 21 Y HN 0.638 nan 8.280 nan 0.000 0.461 22 D N 0.492 120.990 120.400 0.163 0.000 2.144 22 D HA -0.017 4.622 4.640 -0.001 0.000 0.199 22 D C -0.240 176.126 176.300 0.109 0.000 0.984 22 D CA 1.561 55.623 54.000 0.103 0.000 0.834 22 D CB 0.299 41.140 40.800 0.068 0.000 0.955 22 D HN 0.101 nan 8.370 nan 0.000 0.465 23 V N 0.871 120.859 119.914 0.123 0.000 2.569 23 V HA 0.279 4.398 4.120 -0.001 0.000 0.301 23 V C -0.290 175.838 176.094 0.057 0.000 1.044 23 V CA -0.815 61.537 62.300 0.086 0.000 0.874 23 V CB 2.754 34.605 31.823 0.047 0.000 1.002 23 V HN -0.306 nan 8.190 nan 0.000 0.424 24 V N 6.253 126.201 119.914 0.058 0.000 2.398 24 V HA 0.519 4.639 4.120 -0.001 0.000 0.286 24 V C -0.194 175.906 176.094 0.010 0.000 1.026 24 V CA -0.355 61.938 62.300 -0.011 0.000 0.868 24 V CB 1.788 33.618 31.823 0.013 0.000 0.982 24 V HN 0.698 nan 8.190 nan 0.000 0.443 25 I N 5.401 125.948 120.570 -0.040 0.000 2.339 25 I HA 0.361 4.531 4.170 -0.001 0.000 0.290 25 I C -0.358 175.746 176.117 -0.021 0.000 0.994 25 I CA -0.676 60.619 61.300 -0.008 0.000 1.191 25 I CB 1.860 39.843 38.000 -0.029 0.000 1.343 25 I HN 0.259 nan 8.210 nan 0.000 0.458 26 V N 5.847 125.778 119.914 0.028 0.000 2.334 26 V HA 0.739 4.858 4.120 -0.001 0.000 0.267 26 V C 0.508 176.603 176.094 0.001 0.000 1.040 26 V CA -0.350 61.956 62.300 0.010 0.000 0.866 26 V CB 0.363 32.223 31.823 0.063 0.000 1.019 26 V HN 1.053 nan 8.190 nan 0.000 0.468 27 G N 3.369 112.139 108.800 -0.051 0.000 3.313 27 G HA2 0.248 4.208 3.960 -0.001 0.000 0.659 27 G HA3 0.248 4.208 3.960 -0.001 0.000 0.659 27 G C -0.044 174.795 174.900 -0.101 0.000 1.286 27 G CA -0.513 44.544 45.100 -0.071 0.000 1.077 27 G HN 1.118 nan 8.290 nan 0.000 0.551 28 G N 0.720 109.436 108.800 -0.140 0.000 4.294 28 G HA2 0.676 4.635 3.960 -0.001 0.000 0.301 28 G HA3 0.676 4.635 3.960 -0.001 0.000 0.301 28 G C 0.828 175.626 174.900 -0.170 0.000 1.321 28 G CA 0.857 45.860 45.100 -0.161 0.000 1.190 28 G HN 1.185 nan 8.290 nan 0.000 0.600 29 G N -0.138 108.569 108.800 -0.155 0.000 2.509 29 G HA2 0.435 4.394 3.960 -0.001 0.000 0.269 29 G HA3 0.435 4.394 3.960 -0.001 0.000 0.269 29 G C 1.332 176.150 174.900 -0.136 0.000 1.416 29 G CA 0.140 45.143 45.100 -0.160 0.000 1.052 29 G HN 0.296 nan 8.290 nan 0.000 0.542 30 G N -1.525 107.205 108.800 -0.117 0.000 2.440 30 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 30 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 30 G C 1.425 176.228 174.900 -0.163 0.000 1.154 30 G CA 1.224 46.258 45.100 -0.109 0.000 0.767 30 G HN 0.704 nan 8.290 nan 0.000 0.552 31 H N 0.065 118.952 119.070 -0.305 0.000 2.333 31 H HA -0.019 4.537 4.556 -0.001 0.000 0.302 31 H C 2.995 178.183 175.328 -0.232 0.000 1.075 31 H CA 0.334 56.194 56.048 -0.313 0.000 1.348 31 H CB -0.104 29.489 29.762 -0.281 0.000 1.393 31 H HN 0.409 nan 8.280 nan 0.000 0.509 32 G N 1.295 110.068 108.800 -0.045 0.000 2.491 32 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 32 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 32 G C 1.735 176.563 174.900 -0.119 0.000 1.180 32 G CA 0.864 45.922 45.100 -0.071 0.000 0.774 32 G HN 0.178 nan 8.290 nan 0.000 0.562 33 L N 0.682 121.806 121.223 -0.165 0.000 2.027 33 L HA -0.020 4.320 4.340 -0.001 0.000 0.206 33 L C 3.449 180.142 176.870 -0.295 0.000 1.074 33 L CA 1.023 55.760 54.840 -0.172 0.000 0.745 33 L CB -0.499 41.486 42.059 -0.125 0.000 0.898 33 L HN 0.303 nan 8.230 nan 0.000 0.433 34 A N -0.287 122.130 122.820 -0.672 0.000 1.908 34 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 34 A C 2.374 179.840 177.584 -0.197 0.000 1.181 34 A CA 2.457 53.925 52.037 -0.948 0.000 0.627 34 A CB -0.993 17.330 19.000 -1.129 0.000 0.818 34 A HN 0.414 nan 8.150 nan 0.000 0.445 35 T N 0.309 114.788 114.554 -0.126 0.000 2.708 35 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 35 T C 2.223 176.941 174.700 0.030 0.000 1.037 35 T CA 1.660 63.760 62.100 -0.000 0.000 1.146 35 T CB -0.491 68.362 68.868 -0.025 0.000 0.865 35 T HN 0.623 nan 8.240 nan 0.000 0.435 36 A N 0.472 123.287 122.820 -0.007 0.000 1.933 36 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 36 A C 2.092 179.703 177.584 0.045 0.000 1.175 36 A CA 1.627 53.671 52.037 0.011 0.000 0.628 36 A CB -0.960 18.037 19.000 -0.005 0.000 0.814 36 A HN 0.630 nan 8.150 nan 0.000 0.444 37 Y N -1.016 119.237 120.300 -0.079 0.000 2.163 37 Y HA -0.219 4.331 4.550 -0.001 0.000 0.288 37 Y C 2.077 177.881 175.900 -0.161 0.000 1.136 37 Y CA 1.940 59.973 58.100 -0.112 0.000 1.147 37 Y CB -0.446 37.968 38.460 -0.077 0.000 0.987 37 Y HN 0.343 nan 8.280 nan 0.000 0.509 38 Y N -0.929 119.370 120.300 -0.002 0.000 2.373 38 Y HA -0.144 4.406 4.550 -0.001 0.000 0.293 38 Y C 2.202 178.051 175.900 -0.084 0.000 1.129 38 Y CA 0.567 58.597 58.100 -0.117 0.000 1.226 38 Y CB -0.594 37.859 38.460 -0.011 0.000 1.000 38 Y HN 0.171 nan 8.280 nan 0.000 0.549 39 L N -0.053 121.236 121.223 0.111 0.000 1.990 39 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 39 L C 2.466 179.352 176.870 0.027 0.000 1.072 39 L CA 2.130 57.031 54.840 0.102 0.000 0.755 39 L CB -1.499 40.581 42.059 0.037 0.000 0.889 39 L HN 0.226 nan 8.230 nan 0.000 0.432 40 A N -1.362 121.417 122.820 -0.068 0.000 1.897 40 A HA -0.201 4.118 4.320 -0.001 0.000 0.215 40 A C 2.384 179.856 177.584 -0.187 0.000 1.181 40 A CA 1.725 53.698 52.037 -0.107 0.000 0.620 40 A CB -0.379 18.558 19.000 -0.105 0.000 0.821 40 A HN 0.314 nan 8.150 nan 0.000 0.443 41 K N 0.036 120.224 120.400 -0.353 0.000 2.062 41 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 41 K C 1.368 177.827 176.600 -0.235 0.000 1.051 41 K CA 1.807 57.865 56.287 -0.382 0.000 0.941 41 K CB -0.132 31.912 32.500 -0.761 0.000 0.719 41 K HN 0.419 nan 8.250 nan 0.000 0.440 42 N N -0.804 117.735 118.700 -0.268 0.000 2.415 42 N HA 0.002 4.741 4.740 -0.001 0.000 0.174 42 N C 0.618 175.762 175.510 -0.610 0.000 1.048 42 N CA 0.788 53.559 53.050 -0.465 0.000 0.895 42 N CB 0.359 38.407 38.487 -0.731 0.000 1.036 42 N HN 0.321 nan 8.380 nan 0.000 0.449 43 H N -1.471 117.552 119.070 -0.079 0.000 3.058 43 H HA 0.300 4.855 4.556 -0.001 0.000 0.266 43 H C 0.619 175.901 175.328 -0.077 0.000 1.135 43 H CA 0.483 56.480 56.048 -0.085 0.000 1.174 43 H CB 0.797 30.499 29.762 -0.100 0.000 1.581 43 H HN 0.136 nan 8.280 nan 0.000 0.553 44 G N 2.096 110.894 108.800 -0.004 0.000 2.273 44 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 44 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 44 G C 0.006 174.910 174.900 0.006 0.000 1.047 44 G CA 0.267 45.360 45.100 -0.011 0.000 0.869 44 G HN 0.359 nan 8.290 nan 0.000 0.502 45 I N 0.955 121.536 120.570 0.018 0.000 2.354 45 I HA 0.400 4.569 4.170 -0.001 0.000 0.286 45 I C 1.285 177.413 176.117 0.017 0.000 1.007 45 I CA 0.026 61.336 61.300 0.017 0.000 1.167 45 I CB 1.693 39.701 38.000 0.013 0.000 1.320 45 I HN 0.236 nan 8.210 nan 0.000 0.458 46 T N 0.148 114.718 114.554 0.026 0.000 2.975 46 T HA 0.103 4.453 4.350 -0.001 0.000 0.261 46 T C 0.743 175.485 174.700 0.070 0.000 0.984 46 T CA -0.166 61.956 62.100 0.037 0.000 0.911 46 T CB -0.068 68.818 68.868 0.030 0.000 1.127 46 T HN 0.331 nan 8.240 nan 0.000 0.514 47 N N 2.024 120.772 118.700 0.081 0.000 2.807 47 N HA 0.378 5.118 4.740 -0.001 0.000 0.259 47 N C -1.404 174.227 175.510 0.203 0.000 1.149 47 N CA -0.130 53.004 53.050 0.140 0.000 1.042 47 N CB 0.038 38.580 38.487 0.091 0.000 1.367 47 N HN 0.233 nan 8.380 nan 0.000 0.516 48 V N 0.952 120.979 119.914 0.188 0.000 2.808 48 V HA 0.773 4.892 4.120 -0.001 0.000 0.308 48 V C -0.474 175.511 176.094 -0.182 0.000 1.099 48 V CA -1.107 61.214 62.300 0.035 0.000 0.920 48 V CB 1.580 33.410 31.823 0.011 0.000 1.014 48 V HN 0.552 nan 8.190 nan 0.000 0.425 49 A N 3.756 126.277 122.820 -0.498 0.000 2.355 49 A HA 0.931 5.251 4.320 -0.001 0.000 0.324 49 A C -1.012 176.378 177.584 -0.323 0.000 1.117 49 A CA -0.637 51.004 52.037 -0.661 0.000 0.785 49 A CB 1.868 20.086 19.000 -1.304 0.000 1.254 49 A HN 0.724 nan 8.150 nan 0.000 0.453 50 V N 2.937 122.704 119.914 -0.244 0.000 2.384 50 V HA 0.394 4.514 4.120 -0.001 0.000 0.287 50 V C -0.476 175.512 176.094 -0.177 0.000 1.020 50 V CA -0.210 61.986 62.300 -0.174 0.000 0.850 50 V CB 1.038 32.772 31.823 -0.148 0.000 0.987 50 V HN 0.712 nan 8.190 nan 0.000 0.436 51 L N 4.080 125.213 121.223 -0.149 0.000 2.307 51 L HA 0.757 5.096 4.340 -0.001 0.000 0.284 51 L C -0.414 176.379 176.870 -0.129 0.000 1.023 51 L CA -0.558 54.201 54.840 -0.136 0.000 0.810 51 L CB 1.790 43.776 42.059 -0.122 0.000 1.231 51 L HN 0.551 nan 8.230 nan 0.000 0.423 52 E N 2.415 122.536 120.200 -0.133 0.000 2.218 52 E HA 0.192 4.541 4.350 -0.001 0.000 0.263 52 E C 0.332 176.860 176.600 -0.120 0.000 0.879 52 E CA -0.779 55.535 56.400 -0.143 0.000 0.762 52 E CB 1.618 31.217 29.700 -0.169 0.000 1.166 52 E HN 0.556 nan 8.360 nan 0.000 0.415 53 K N 2.428 122.749 120.400 -0.132 0.000 2.147 53 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 53 K C 0.908 177.463 176.600 -0.075 0.000 1.049 53 K CA 1.321 57.541 56.287 -0.111 0.000 0.936 53 K CB 0.138 32.551 32.500 -0.145 0.000 0.722 53 K HN 0.361 nan 8.250 nan 0.000 0.446 54 G N 1.023 109.767 108.800 -0.094 0.000 3.414 54 G HA2 0.253 4.213 3.960 -0.001 0.000 0.189 54 G HA3 0.253 4.213 3.960 -0.001 0.000 0.189 54 G C -1.023 173.911 174.900 0.057 0.000 1.329 54 G CA -0.506 44.591 45.100 -0.005 0.000 0.851 54 G HN 0.362 nan 8.290 nan 0.000 0.671 55 W N 0.360 121.647 121.300 -0.022 0.000 2.376 55 W HA 0.674 5.334 4.660 -0.001 0.000 0.322 55 W C -0.752 175.750 176.519 -0.028 0.000 1.160 55 W CA -1.896 55.445 57.345 -0.008 0.000 1.218 55 W CB 0.473 29.954 29.460 0.036 0.000 1.205 55 W HN 0.208 nan 8.180 nan 0.000 0.559 56 L N 4.192 125.460 121.223 0.074 0.000 2.525 56 L HA 0.198 4.538 4.340 -0.001 0.000 0.278 56 L C 1.333 178.169 176.870 -0.058 0.000 1.218 56 L CA 1.740 56.507 54.840 -0.122 0.000 0.878 56 L CB 0.307 42.147 42.059 -0.364 0.000 1.127 56 L HN 0.945 nan 8.230 nan 0.000 0.492 57 A N 3.109 125.812 122.820 -0.194 0.000 2.816 57 A HA -0.202 4.117 4.320 -0.001 0.000 0.270 57 A C 1.370 178.687 177.584 -0.444 0.000 1.413 57 A CA 1.170 53.086 52.037 -0.203 0.000 0.866 57 A CB -2.393 16.597 19.000 -0.017 0.000 1.032 57 A HN 1.292 nan 8.150 nan 0.000 0.642 58 G N -1.028 107.186 108.800 -0.977 0.000 3.088 58 G HA2 0.452 4.411 3.960 -0.001 0.000 0.212 58 G HA3 0.452 4.411 3.960 -0.001 0.000 0.212 58 G C 0.882 175.278 174.900 -0.840 0.000 1.173 58 G CA 1.070 45.069 45.100 -1.834 0.000 0.779 58 G HN 1.311 nan 8.290 nan 0.000 0.540 59 G N 0.729 109.229 108.800 -0.500 0.000 2.783 59 G HA2 0.110 4.069 3.960 -0.001 0.000 0.182 59 G HA3 0.110 4.069 3.960 -0.001 0.000 0.182 59 G C 1.048 175.838 174.900 -0.184 0.000 1.516 59 G CA -0.200 44.746 45.100 -0.257 0.000 1.079 59 G HN 0.112 nan 8.290 nan 0.000 0.573 60 N N -0.596 118.035 118.700 -0.115 0.000 2.364 60 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 60 N C 1.957 177.395 175.510 -0.120 0.000 1.022 60 N CA 0.602 53.608 53.050 -0.073 0.000 0.883 60 N CB -0.299 38.166 38.487 -0.037 0.000 0.965 60 N HN 0.249 nan 8.380 nan 0.000 0.438 61 M N 0.888 120.387 119.600 -0.168 0.000 2.202 61 M HA -0.044 4.436 4.480 -0.001 0.000 0.262 61 M C 1.502 177.543 176.300 -0.432 0.000 1.063 61 M CA 1.005 56.195 55.300 -0.184 0.000 1.097 61 M CB -0.339 32.173 32.600 -0.147 0.000 1.382 61 M HN 0.162 nan 8.290 nan 0.000 0.413 62 A N -1.409 121.146 122.820 -0.441 0.000 2.251 62 A HA 0.122 4.442 4.320 -0.001 0.000 0.209 62 A C 1.874 179.089 177.584 -0.616 0.000 1.187 62 A CA 0.459 52.143 52.037 -0.588 0.000 0.823 62 A CB -0.324 18.538 19.000 -0.229 0.000 0.846 62 A HN 0.565 nan 8.150 nan 0.000 0.486 63 R N -0.573 119.727 120.500 -0.334 0.000 2.521 63 R HA 0.091 4.430 4.340 -0.001 0.000 0.289 63 R C -0.100 176.471 176.300 0.451 0.000 0.936 63 R CA 0.312 56.494 56.100 0.136 0.000 1.089 63 R CB 0.215 30.649 30.300 0.223 0.000 1.348 63 R HN 0.697 nan 8.270 nan 0.000 0.536 64 N N -0.295 118.520 118.700 0.192 0.000 2.408 64 N HA -0.008 4.731 4.740 -0.001 0.000 0.260 64 N C 0.660 176.314 175.510 0.241 0.000 1.242 64 N CA -0.149 53.012 53.050 0.185 0.000 0.959 64 N CB 0.645 39.135 38.487 0.004 0.000 1.201 64 N HN -0.136 nan 8.380 nan 0.000 0.511 65 T N -4.989 109.663 114.554 0.163 0.000 3.219 65 T HA 0.036 4.386 4.350 -0.001 0.000 0.249 65 T C 0.852 175.569 174.700 0.028 0.000 1.099 65 T CA 0.234 62.426 62.100 0.153 0.000 0.988 65 T CB -1.397 67.628 68.868 0.261 0.000 0.999 65 T HN 1.076 nan 8.240 nan 0.000 0.550 66 T N -0.516 113.946 114.554 -0.155 0.000 6.885 66 T HA -0.220 4.129 4.350 -0.001 0.000 0.286 66 T C 0.098 174.888 174.700 0.149 0.000 2.119 66 T CA 0.723 62.663 62.100 -0.266 0.000 3.358 66 T CB -2.832 65.905 68.868 -0.218 0.000 1.764 66 T HN 0.691 nan 8.240 nan 0.000 1.202 67 I N 1.606 122.273 120.570 0.161 0.000 2.471 67 I HA 0.473 4.642 4.170 -0.001 0.000 0.286 67 I C 0.778 176.993 176.117 0.164 0.000 1.079 67 I CA -0.369 61.010 61.300 0.132 0.000 1.398 67 I CB 0.683 38.721 38.000 0.063 0.000 1.403 67 I HN 0.305 nan 8.210 nan 0.000 0.530 68 I N 7.733 128.331 120.570 0.047 0.000 2.406 68 I HA 0.563 4.732 4.170 -0.001 0.000 0.290 68 I C -0.147 175.965 176.117 -0.009 0.000 0.999 68 I CA -0.539 60.716 61.300 -0.075 0.000 1.124 68 I CB 1.361 39.108 38.000 -0.422 0.000 1.289 68 I HN 0.691 nan 8.210 nan 0.000 0.441 69 R N 2.525 123.057 120.500 0.053 0.000 2.741 69 R HA 0.494 4.834 4.340 -0.001 0.000 0.276 69 R C -0.928 175.466 176.300 0.157 0.000 1.028 69 R CA -0.757 55.386 56.100 0.072 0.000 0.865 69 R CB 1.226 31.541 30.300 0.026 0.000 1.268 69 R HN 0.487 nan 8.270 nan 0.000 0.475 70 S N -1.002 114.798 115.700 0.166 0.000 2.937 70 S HA 0.046 4.515 4.470 -0.001 0.000 0.252 70 S C -0.136 174.635 174.600 0.285 0.000 1.022 70 S CA -0.584 57.781 58.200 0.275 0.000 1.079 70 S CB -0.274 63.079 63.200 0.256 0.000 1.035 70 S HN 0.687 nan 8.310 nan 0.000 0.594 71 N N 1.798 120.582 118.700 0.141 0.000 3.193 71 N HA 0.092 4.831 4.740 -0.001 0.000 0.312 71 N C -0.990 174.503 175.510 -0.028 0.000 1.261 71 N CA -0.196 52.888 53.050 0.056 0.000 1.208 71 N CB -0.750 37.728 38.487 -0.016 0.000 1.471 71 N HN 0.498 nan 8.380 nan 0.000 0.548 72 Y N -0.249 120.082 120.300 0.052 0.000 2.419 72 Y HA 0.188 4.738 4.550 -0.001 0.000 0.328 72 Y C 1.358 177.360 175.900 0.170 0.000 1.162 72 Y CA -1.173 56.984 58.100 0.095 0.000 1.174 72 Y CB 1.500 40.030 38.460 0.117 0.000 1.228 72 Y HN 0.073 nan 8.280 nan 0.000 0.473 73 L N 1.092 122.523 121.223 0.347 0.000 2.023 73 L HA 0.034 4.373 4.340 -0.001 0.000 0.205 73 L C 0.013 177.054 176.870 0.286 0.000 1.073 73 L CA 1.206 56.212 54.840 0.277 0.000 0.745 73 L CB -0.285 41.938 42.059 0.274 0.000 0.900 73 L HN 0.533 nan 8.230 nan 0.000 0.435 74 W N 1.266 122.670 121.300 0.174 0.000 2.190 74 W HA 0.147 4.806 4.660 -0.001 0.000 0.330 74 W C 1.690 178.298 176.519 0.148 0.000 1.299 74 W CA -0.194 57.237 57.345 0.144 0.000 1.215 74 W CB 0.144 29.692 29.460 0.147 0.000 1.147 74 W HN 0.124 nan 8.180 nan 0.000 0.563 75 D N 1.659 122.217 120.400 0.263 0.000 2.116 75 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 75 D C 1.574 178.005 176.300 0.217 0.000 0.998 75 D CA 1.891 56.007 54.000 0.194 0.000 0.836 75 D CB -0.158 40.710 40.800 0.113 0.000 0.951 75 D HN 0.501 nan 8.370 nan 0.000 0.449 76 E N 0.267 120.611 120.200 0.240 0.000 2.106 76 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 76 E C 2.230 179.025 176.600 0.325 0.000 0.984 76 E CA 0.782 57.273 56.400 0.152 0.000 0.806 76 E CB -0.111 29.523 29.700 -0.109 0.000 0.750 76 E HN 0.071 nan 8.360 nan 0.000 0.458 77 S N 0.540 116.488 115.700 0.413 0.000 2.357 77 S HA -0.097 4.373 4.470 -0.001 0.000 0.221 77 S C 2.142 176.967 174.600 0.376 0.000 1.031 77 S CA 0.892 59.340 58.200 0.414 0.000 0.982 77 S CB -0.379 63.093 63.200 0.453 0.000 0.853 77 S HN 0.404 nan 8.310 nan 0.000 0.458 78 A N 1.723 124.759 122.820 0.360 0.000 1.940 78 A HA 0.028 4.347 4.320 -0.001 0.000 0.219 78 A C 2.288 180.002 177.584 0.216 0.000 1.176 78 A CA 1.818 54.037 52.037 0.302 0.000 0.631 78 A CB -1.520 17.629 19.000 0.248 0.000 0.814 78 A HN 0.512 nan 8.150 nan 0.000 0.446 79 G N -0.107 108.800 108.800 0.178 0.000 2.514 79 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 79 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 79 G C 1.610 176.543 174.900 0.056 0.000 1.198 79 G CA 1.188 46.355 45.100 0.111 0.000 0.780 79 G HN 0.517 nan 8.290 nan 0.000 0.565 80 I N -1.242 119.344 120.570 0.027 0.000 2.353 80 I HA -0.023 4.146 4.170 -0.001 0.000 0.248 80 I C 2.431 178.451 176.117 -0.162 0.000 1.119 80 I CA 0.848 62.072 61.300 -0.127 0.000 1.417 80 I CB 0.117 37.975 38.000 -0.236 0.000 1.078 80 I HN 0.222 nan 8.210 nan 0.000 0.421 81 Y N 0.635 120.925 120.300 -0.017 0.000 2.263 81 Y HA -0.218 4.331 4.550 -0.001 0.000 0.292 81 Y C 2.482 178.413 175.900 0.052 0.000 1.130 81 Y CA 1.497 59.601 58.100 0.008 0.000 1.179 81 Y CB -0.448 37.995 38.460 -0.029 0.000 0.998 81 Y HN 0.215 nan 8.280 nan 0.000 0.532 82 E N 0.965 121.287 120.200 0.203 0.000 2.106 82 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 82 E C 2.077 178.710 176.600 0.056 0.000 0.984 82 E CA 1.352 57.835 56.400 0.137 0.000 0.806 82 E CB -0.088 29.685 29.700 0.122 0.000 0.750 82 E HN 0.120 nan 8.360 nan 0.000 0.458 83 K N 0.222 120.609 120.400 -0.022 0.000 2.032 83 K HA -0.094 4.225 4.320 -0.001 0.000 0.209 83 K C 2.284 178.782 176.600 -0.170 0.000 1.048 83 K CA 1.894 58.092 56.287 -0.148 0.000 0.927 83 K CB -1.109 31.232 32.500 -0.265 0.000 0.712 83 K HN 0.104 nan 8.250 nan 0.000 0.441 84 S N -0.299 115.326 115.700 -0.125 0.000 2.365 84 S HA -0.141 4.328 4.470 -0.001 0.000 0.225 84 S C 1.735 176.400 174.600 0.109 0.000 1.039 84 S CA 1.424 59.566 58.200 -0.097 0.000 1.033 84 S CB -0.513 62.677 63.200 -0.017 0.000 0.887 84 S HN 0.378 nan 8.310 nan 0.000 0.447 85 L N 1.762 123.121 121.223 0.227 0.000 2.046 85 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 85 L C 2.128 179.123 176.870 0.208 0.000 1.077 85 L CA 1.869 56.891 54.840 0.303 0.000 0.747 85 L CB -0.734 41.459 42.059 0.223 0.000 0.896 85 L HN 0.202 nan 8.230 nan 0.000 0.432 86 K N -0.800 119.660 120.400 0.099 0.000 2.097 86 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 86 K C 2.046 178.671 176.600 0.042 0.000 1.049 86 K CA 1.571 57.897 56.287 0.065 0.000 0.933 86 K CB -0.281 32.226 32.500 0.011 0.000 0.717 86 K HN 0.363 nan 8.250 nan 0.000 0.442 87 L N -1.078 120.126 121.223 -0.032 0.000 2.056 87 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 87 L C 2.233 179.077 176.870 -0.042 0.000 1.078 87 L CA 1.186 55.992 54.840 -0.055 0.000 0.749 87 L CB -0.511 41.456 42.059 -0.154 0.000 0.901 87 L HN 0.288 nan 8.230 nan 0.000 0.433 88 W N 1.054 122.256 121.300 -0.164 0.000 2.304 88 W HA -0.257 4.402 4.660 -0.001 0.000 0.315 88 W C 2.562 178.854 176.519 -0.378 0.000 1.233 88 W CA 1.370 58.467 57.345 -0.413 0.000 1.261 88 W CB -0.172 28.894 29.460 -0.657 0.000 1.150 88 W HN 0.159 nan 8.180 nan 0.000 0.494 89 E N -0.529 119.772 120.200 0.167 0.000 2.204 89 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 89 E C 1.666 178.388 176.600 0.205 0.000 0.990 89 E CA 1.050 57.637 56.400 0.313 0.000 0.821 89 E CB -0.137 29.726 29.700 0.271 0.000 0.750 89 E HN 0.288 nan 8.360 nan 0.000 0.477 90 E N -0.061 120.216 120.200 0.128 0.000 2.476 90 E HA 0.006 4.356 4.350 -0.001 0.000 0.199 90 E C 1.692 178.336 176.600 0.072 0.000 1.021 90 E CA -0.047 56.412 56.400 0.097 0.000 0.907 90 E CB 0.342 30.096 29.700 0.089 0.000 0.974 90 E HN 0.146 nan 8.360 nan 0.000 0.489 91 L N 1.635 122.898 121.223 0.068 0.000 2.056 91 L HA -0.042 4.297 4.340 -0.001 0.000 0.207 91 L C -0.965 175.938 176.870 0.056 0.000 1.078 91 L CA 1.793 56.654 54.840 0.035 0.000 0.749 91 L CB -0.967 41.092 42.059 -0.001 0.000 0.901 91 L HN 0.013 nan 8.230 nan 0.000 0.433 92 P HA -0.150 nan 4.420 nan 0.000 0.216 92 P C 1.271 178.512 177.300 -0.098 0.000 1.150 92 P CA 1.286 64.211 63.100 -0.291 0.000 0.837 92 P CB -0.004 31.447 31.700 -0.415 0.000 0.786 93 E N -0.159 120.021 120.200 -0.033 0.000 2.028 93 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 93 E C 1.942 178.553 176.600 0.018 0.000 0.984 93 E CA 0.990 57.390 56.400 -0.000 0.000 0.800 93 E CB -0.822 28.889 29.700 0.019 0.000 0.758 93 E HN 0.340 nan 8.360 nan 0.000 0.448 94 E N 0.654 120.870 120.200 0.025 0.000 2.171 94 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 94 E C 2.133 178.740 176.600 0.011 0.000 0.997 94 E CA 0.736 57.164 56.400 0.047 0.000 0.810 94 E CB -0.066 29.678 29.700 0.073 0.000 0.738 94 E HN 0.298 nan 8.360 nan 0.000 0.467 95 L N 0.092 121.284 121.223 -0.053 0.000 2.585 95 L HA 0.079 4.419 4.340 -0.001 0.000 0.226 95 L C -0.003 176.909 176.870 0.070 0.000 1.113 95 L CA 0.027 54.820 54.840 -0.078 0.000 0.876 95 L CB -0.110 41.816 42.059 -0.223 0.000 1.072 95 L HN 0.008 nan 8.230 nan 0.000 0.468 96 E N -0.298 119.939 120.200 0.061 0.000 2.252 96 E HA -0.283 4.067 4.350 -0.001 0.000 0.218 96 E C -0.521 176.150 176.600 0.118 0.000 1.253 96 E CA 0.524 56.964 56.400 0.066 0.000 0.705 96 E CB -1.652 28.086 29.700 0.063 0.000 1.172 96 E HN 0.482 nan 8.360 nan 0.000 0.369 97 Y N 0.114 120.383 120.300 -0.053 0.000 2.358 97 Y HA 0.190 4.740 4.550 -0.001 0.000 0.324 97 Y C -0.915 174.840 175.900 -0.241 0.000 1.123 97 Y CA -1.275 56.809 58.100 -0.026 0.000 1.067 97 Y CB 1.483 40.033 38.460 0.149 0.000 1.230 97 Y HN -0.013 nan 8.280 nan 0.000 0.429 98 D N 5.824 126.257 120.400 0.054 0.000 2.422 98 D HA 0.118 4.758 4.640 -0.001 0.000 0.227 98 D C -0.312 176.047 176.300 0.098 0.000 1.190 98 D CA -0.245 53.694 54.000 -0.101 0.000 0.905 98 D CB -0.125 40.611 40.800 -0.107 0.000 1.034 98 D HN 0.404 nan 8.370 nan 0.000 0.507 99 F N 2.316 122.422 119.950 0.260 0.000 2.730 99 F HA 0.345 4.871 4.527 -0.001 0.000 0.295 99 F C 0.801 176.673 175.800 0.120 0.000 1.143 99 F CA -0.998 57.104 58.000 0.171 0.000 1.367 99 F CB -0.563 38.496 39.000 0.098 0.000 0.970 99 F HN 0.140 nan 8.300 nan 0.000 0.514 100 L N 0.783 122.057 121.223 0.085 0.000 3.739 100 L HA -0.299 4.040 4.340 -0.001 0.000 0.442 100 L C -0.047 176.938 176.870 0.192 0.000 1.241 100 L CA 0.040 54.910 54.840 0.051 0.000 0.819 100 L CB -1.638 40.420 42.059 -0.002 0.000 1.679 100 L HN 0.386 nan 8.230 nan 0.000 0.889 101 F N 1.766 121.777 119.950 0.101 0.000 2.571 101 F HA 0.289 4.816 4.527 -0.001 0.000 0.384 101 F C 0.753 176.560 175.800 0.012 0.000 1.058 101 F CA 0.359 58.436 58.000 0.129 0.000 1.200 101 F CB 0.993 40.140 39.000 0.244 0.000 1.077 101 F HN 0.121 nan 8.300 nan 0.000 0.558 102 S N 6.367 121.801 115.700 -0.444 0.000 2.707 102 S HA 0.314 4.784 4.470 -0.001 0.000 0.312 102 S C -0.770 173.507 174.600 -0.538 0.000 1.116 102 S CA -0.694 57.254 58.200 -0.420 0.000 1.078 102 S CB 0.526 63.620 63.200 -0.177 0.000 0.997 102 S HN 0.744 nan 8.310 nan 0.000 0.477 103 Q N 3.878 123.334 119.800 -0.574 0.000 2.678 103 Q HA 0.221 4.561 4.340 -0.001 0.000 0.222 103 Q C 0.981 176.857 176.000 -0.207 0.000 1.281 103 Q CA -0.240 55.314 55.803 -0.415 0.000 0.994 103 Q CB 0.315 28.832 28.738 -0.369 0.000 1.452 103 Q HN 0.708 nan 8.270 nan 0.000 0.570 104 R N 0.541 120.948 120.500 -0.155 0.000 2.468 104 R HA 0.348 4.687 4.340 -0.001 0.000 0.280 104 R C 0.462 176.761 176.300 -0.001 0.000 0.963 104 R CA 0.118 56.177 56.100 -0.067 0.000 1.083 104 R CB 0.332 30.590 30.300 -0.069 0.000 1.200 104 R HN 0.431 nan 8.270 nan 0.000 0.541 105 G N 0.670 109.429 108.800 -0.068 0.000 2.814 105 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.677 105 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.677 105 G C -0.992 173.913 174.900 0.009 0.000 1.429 105 G CA -0.266 44.760 45.100 -0.124 0.000 0.868 105 G HN 0.305 nan 8.290 nan 0.000 0.553 106 V N 1.355 121.261 119.914 -0.013 0.000 2.668 106 V HA 0.686 4.806 4.120 -0.001 0.000 0.304 106 V C -0.082 176.145 176.094 0.222 0.000 1.071 106 V CA -0.899 61.462 62.300 0.101 0.000 0.894 106 V CB 1.490 33.333 31.823 0.034 0.000 1.008 106 V HN 0.890 nan 8.190 nan 0.000 0.425 107 L N 6.048 127.428 121.223 0.261 0.000 2.275 107 L HA 0.574 4.913 4.340 -0.001 0.000 0.288 107 L C -0.340 176.626 176.870 0.161 0.000 1.046 107 L CA -0.295 54.679 54.840 0.223 0.000 0.805 107 L CB 1.412 43.568 42.059 0.161 0.000 1.193 107 L HN 0.660 nan 8.230 nan 0.000 0.426 108 N N 4.265 123.043 118.700 0.130 0.000 2.558 108 N HA 0.444 5.183 4.740 -0.001 0.000 0.242 108 N C -0.858 174.718 175.510 0.111 0.000 0.979 108 N CA -0.446 52.678 53.050 0.124 0.000 0.931 108 N CB 1.097 39.643 38.487 0.098 0.000 1.122 108 N HN 0.392 nan 8.380 nan 0.000 0.508 109 L N 1.200 122.487 121.223 0.107 0.000 2.439 109 L HA 0.564 4.904 4.340 -0.001 0.000 0.269 109 L C 0.561 177.435 176.870 0.007 0.000 1.179 109 L CA -0.656 54.180 54.840 -0.006 0.000 0.828 109 L CB 0.596 42.633 42.059 -0.036 0.000 1.106 109 L HN 0.426 nan 8.230 nan 0.000 0.467 110 A N 1.084 123.842 122.820 -0.104 0.000 2.330 110 A HA 0.581 4.901 4.320 -0.001 0.000 0.327 110 A C -0.451 176.989 177.584 -0.240 0.000 1.155 110 A CA -0.454 51.584 52.037 0.001 0.000 0.803 110 A CB 0.442 19.599 19.000 0.261 0.000 1.208 110 A HN 0.895 nan 8.150 nan 0.000 0.477 111 H N 0.291 119.352 119.070 -0.015 0.000 3.233 111 H HA 0.257 4.813 4.556 -0.001 0.000 0.263 111 H C 0.349 175.597 175.328 -0.132 0.000 1.168 111 H CA 0.858 56.883 56.048 -0.039 0.000 1.159 111 H CB 1.066 30.824 29.762 -0.006 0.000 1.593 111 H HN 0.773 nan 8.280 nan 0.000 0.580 112 T N -2.958 111.540 114.554 -0.093 0.000 2.841 112 T HA 0.288 4.637 4.350 -0.001 0.000 0.296 112 T C 0.831 175.492 174.700 -0.065 0.000 1.166 112 T CA -0.881 61.143 62.100 -0.126 0.000 1.007 112 T CB 1.078 69.764 68.868 -0.302 0.000 1.253 112 T HN 0.009 nan 8.240 nan 0.000 0.511 113 L N 0.675 121.869 121.223 -0.049 0.000 2.141 113 L HA 0.147 4.487 4.340 -0.001 0.000 0.209 113 L C 2.866 179.695 176.870 -0.069 0.000 1.094 113 L CA 1.688 56.500 54.840 -0.047 0.000 0.763 113 L CB -0.848 41.191 42.059 -0.033 0.000 0.908 113 L HN 0.990 nan 8.230 nan 0.000 0.437 114 G N -0.509 108.250 108.800 -0.069 0.000 2.394 114 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.215 114 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.215 114 G C 1.098 175.959 174.900 -0.066 0.000 1.165 114 G CA 0.592 45.654 45.100 -0.064 0.000 0.784 114 G HN 0.254 nan 8.290 nan 0.000 0.535 115 D N 0.350 120.708 120.400 -0.069 0.000 2.116 115 D HA -0.119 4.521 4.640 -0.001 0.000 0.193 115 D C 2.760 179.032 176.300 -0.048 0.000 0.998 115 D CA 0.855 54.836 54.000 -0.031 0.000 0.836 115 D CB -0.467 40.325 40.800 -0.012 0.000 0.951 115 D HN 0.183 nan 8.370 nan 0.000 0.449 116 V N 0.496 120.356 119.914 -0.090 0.000 2.295 116 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 116 V C 2.526 178.401 176.094 -0.365 0.000 1.049 116 V CA 1.848 63.981 62.300 -0.279 0.000 1.024 116 V CB -0.442 31.242 31.823 -0.231 0.000 0.648 116 V HN 0.136 nan 8.190 nan 0.000 0.447 117 R N 0.011 120.379 120.500 -0.220 0.000 2.073 117 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 117 R C 2.312 178.518 176.300 -0.157 0.000 1.134 117 R CA 1.711 57.698 56.100 -0.189 0.000 0.952 117 R CB -0.175 30.053 30.300 -0.120 0.000 0.850 117 R HN 0.490 nan 8.270 nan 0.000 0.433 118 E N 0.256 120.393 120.200 -0.105 0.000 2.106 118 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 118 E C 2.070 178.637 176.600 -0.054 0.000 0.984 118 E CA 1.265 57.631 56.400 -0.057 0.000 0.806 118 E CB -0.203 29.487 29.700 -0.016 0.000 0.750 118 E HN 0.297 nan 8.360 nan 0.000 0.458 119 S N 1.235 116.890 115.700 -0.076 0.000 2.348 119 S HA -0.117 4.353 4.470 -0.001 0.000 0.221 119 S C 2.016 176.560 174.600 -0.093 0.000 1.033 119 S CA 0.856 59.042 58.200 -0.024 0.000 1.010 119 S CB -0.131 63.115 63.200 0.077 0.000 0.891 119 S HN 0.156 nan 8.310 nan 0.000 0.442 120 I N 1.810 122.196 120.570 -0.307 0.000 2.163 120 I HA -0.140 4.029 4.170 -0.001 0.000 0.243 120 I C 2.548 178.591 176.117 -0.123 0.000 1.085 120 I CA 1.310 62.446 61.300 -0.274 0.000 1.347 120 I CB -1.292 36.480 38.000 -0.381 0.000 1.044 120 I HN 0.298 nan 8.210 nan 0.000 0.408 121 R N 0.869 121.304 120.500 -0.108 0.000 2.096 121 R HA -0.228 4.112 4.340 -0.001 0.000 0.240 121 R C 2.520 178.809 176.300 -0.018 0.000 1.139 121 R CA 1.974 58.039 56.100 -0.057 0.000 0.952 121 R CB -0.217 30.049 30.300 -0.056 0.000 0.854 121 R HN 0.257 nan 8.270 nan 0.000 0.436 122 R N -0.129 120.369 120.500 -0.004 0.000 2.073 122 R HA -0.064 4.275 4.340 -0.001 0.000 0.229 122 R C 2.217 178.543 176.300 0.043 0.000 1.120 122 R CA 1.282 57.401 56.100 0.032 0.000 0.967 122 R CB -0.094 30.230 30.300 0.040 0.000 0.862 122 R HN 0.116 nan 8.270 nan 0.000 0.436 123 V N 1.632 121.571 119.914 0.043 0.000 2.255 123 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 123 V C 2.237 178.338 176.094 0.011 0.000 1.051 123 V CA 1.929 64.260 62.300 0.053 0.000 1.018 123 V CB -0.411 31.471 31.823 0.098 0.000 0.641 123 V HN 0.369 nan 8.190 nan 0.000 0.445 124 E N 0.102 120.297 120.200 -0.008 0.000 2.106 124 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 124 E C 2.328 178.936 176.600 0.015 0.000 0.984 124 E CA 1.462 57.840 56.400 -0.037 0.000 0.806 124 E CB -0.546 29.148 29.700 -0.010 0.000 0.750 124 E HN 0.583 nan 8.360 nan 0.000 0.458 125 A N 1.544 124.405 122.820 0.069 0.000 1.898 125 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 125 A C 1.992 179.645 177.584 0.116 0.000 1.181 125 A CA 1.502 53.612 52.037 0.121 0.000 0.620 125 A CB -0.792 18.252 19.000 0.074 0.000 0.819 125 A HN 0.278 nan 8.150 nan 0.000 0.442 126 N N -0.367 118.380 118.700 0.078 0.000 2.061 126 N HA -0.217 4.523 4.740 -0.001 0.000 0.193 126 N C 1.761 177.300 175.510 0.047 0.000 1.030 126 N CA 1.738 54.835 53.050 0.078 0.000 0.856 126 N CB -0.193 38.332 38.487 0.062 0.000 1.023 126 N HN 0.489 nan 8.380 nan 0.000 0.424 127 K N 0.136 120.517 120.400 -0.033 0.000 2.057 127 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 127 K C 1.430 177.970 176.600 -0.099 0.000 1.049 127 K CA 1.103 57.318 56.287 -0.120 0.000 0.931 127 K CB -0.119 32.220 32.500 -0.269 0.000 0.714 127 K HN 0.121 nan 8.250 nan 0.000 0.440 128 F N 1.086 121.053 119.950 0.029 0.000 2.661 128 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 128 F C 1.351 177.169 175.800 0.030 0.000 1.137 128 F CA 0.617 58.630 58.000 0.023 0.000 1.454 128 F CB -0.024 38.983 39.000 0.011 0.000 1.103 128 F HN 0.030 nan 8.300 nan 0.000 0.577 129 N N -0.478 118.342 118.700 0.199 0.000 2.230 129 N HA 0.141 4.881 4.740 -0.001 0.000 0.202 129 N C 1.484 177.064 175.510 0.117 0.000 1.119 129 N CA 0.849 53.990 53.050 0.152 0.000 0.851 129 N CB 0.573 39.150 38.487 0.150 0.000 0.990 129 N HN 0.229 nan 8.380 nan 0.000 0.497 130 G N 0.664 109.523 108.800 0.098 0.000 2.136 130 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.242 130 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.242 130 G C -0.022 174.918 174.900 0.066 0.000 0.989 130 G CA 0.603 45.747 45.100 0.074 0.000 0.682 130 G HN 0.367 nan 8.290 nan 0.000 0.522 131 V N -0.391 119.563 119.914 0.068 0.000 2.555 131 V HA 0.710 4.829 4.120 -0.001 0.000 0.302 131 V C 0.077 176.192 176.094 0.035 0.000 1.038 131 V CA -0.606 61.732 62.300 0.064 0.000 0.887 131 V CB 1.727 33.608 31.823 0.096 0.000 0.991 131 V HN 0.425 nan 8.190 nan 0.000 0.434 132 D N 5.021 125.434 120.400 0.021 0.000 2.450 132 D HA 0.466 5.106 4.640 -0.001 0.000 0.247 132 D C -0.081 176.213 176.300 -0.009 0.000 1.162 132 D CA 0.427 54.426 54.000 -0.002 0.000 0.879 132 D CB 1.382 42.172 40.800 -0.016 0.000 1.163 132 D HN 1.209 nan 8.370 nan 0.000 0.472 133 A N 2.782 125.604 122.820 0.004 0.000 2.517 133 A HA 0.561 4.881 4.320 -0.001 0.000 0.297 133 A C -0.985 176.637 177.584 0.062 0.000 1.050 133 A CA -0.921 51.134 52.037 0.029 0.000 0.694 133 A CB 1.565 20.591 19.000 0.042 0.000 1.277 133 A HN 0.557 nan 8.150 nan 0.000 0.400 134 E N 1.390 121.658 120.200 0.113 0.000 2.314 134 E HA 0.317 4.666 4.350 -0.001 0.000 0.272 134 E C -1.374 175.351 176.600 0.208 0.000 0.884 134 E CA -0.558 55.930 56.400 0.146 0.000 0.753 134 E CB 2.345 32.139 29.700 0.157 0.000 1.213 134 E HN 0.709 nan 8.360 nan 0.000 0.432 135 W N 6.127 127.445 121.300 0.030 0.000 2.390 135 W HA 0.492 5.152 4.660 -0.001 0.000 0.312 135 W C -1.806 174.718 176.519 0.009 0.000 1.123 135 W CA -0.521 56.834 57.345 0.017 0.000 1.202 135 W CB 0.610 30.069 29.460 -0.002 0.000 1.251 135 W HN 0.446 nan 8.180 nan 0.000 0.511 136 L N 5.618 126.249 121.223 -0.988 0.000 2.354 136 L HA 0.370 4.710 4.340 -0.001 0.000 0.269 136 L C 0.916 177.127 176.870 -1.098 0.000 1.005 136 L CA -0.816 53.558 54.840 -0.778 0.000 0.819 136 L CB 2.336 44.102 42.059 -0.488 0.000 1.311 136 L HN 0.435 nan 8.230 nan 0.000 0.423 137 T N -1.986 112.220 114.554 -0.580 0.000 2.816 137 T HA 0.256 4.605 4.350 -0.001 0.000 0.282 137 T C -1.998 172.508 174.700 -0.324 0.000 0.993 137 T CA -1.597 60.277 62.100 -0.376 0.000 0.994 137 T CB 1.268 70.038 68.868 -0.163 0.000 1.025 137 T HN 0.315 nan 8.240 nan 0.000 0.529 138 P HA -0.120 nan 4.420 nan 0.000 0.216 138 P C 1.241 178.442 177.300 -0.165 0.000 1.154 138 P CA 1.207 64.195 63.100 -0.186 0.000 0.865 138 P CB 0.016 31.644 31.700 -0.120 0.000 0.789 139 E N -0.644 119.474 120.200 -0.137 0.000 2.110 139 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 139 E C 2.130 178.646 176.600 -0.139 0.000 0.988 139 E CA 1.178 57.508 56.400 -0.117 0.000 0.804 139 E CB -0.787 28.860 29.700 -0.088 0.000 0.745 139 E HN 0.415 nan 8.360 nan 0.000 0.458 140 Q N -0.057 119.639 119.800 -0.174 0.000 2.123 140 Q HA -0.062 4.277 4.340 -0.001 0.000 0.199 140 Q C 2.219 178.076 176.000 -0.238 0.000 0.966 140 Q CA 1.032 56.717 55.803 -0.197 0.000 0.845 140 Q CB 0.030 28.637 28.738 -0.218 0.000 0.907 140 Q HN 0.148 nan 8.270 nan 0.000 0.439 141 V N 1.335 121.095 119.914 -0.258 0.000 2.287 141 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 141 V C 2.228 178.209 176.094 -0.188 0.000 1.053 141 V CA 1.953 64.104 62.300 -0.249 0.000 1.027 141 V CB -0.436 31.242 31.823 -0.241 0.000 0.646 141 V HN 0.229 nan 8.190 nan 0.000 0.447 142 K N 0.191 120.496 120.400 -0.159 0.000 2.152 142 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 142 K C 2.051 178.587 176.600 -0.107 0.000 1.048 142 K CA 1.387 57.601 56.287 -0.122 0.000 0.933 142 K CB -0.264 32.171 32.500 -0.108 0.000 0.721 142 K HN 0.431 nan 8.250 nan 0.000 0.447 143 E N -0.206 119.921 120.200 -0.123 0.000 2.106 143 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 143 E C 2.023 178.552 176.600 -0.120 0.000 0.984 143 E CA 1.100 57.435 56.400 -0.108 0.000 0.806 143 E CB -0.133 29.500 29.700 -0.111 0.000 0.750 143 E HN 0.137 nan 8.360 nan 0.000 0.458 144 V N 0.192 119.997 119.914 -0.183 0.000 2.379 144 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 144 V C 1.501 177.541 176.094 -0.089 0.000 1.044 144 V CA 0.998 63.169 62.300 -0.216 0.000 1.036 144 V CB 0.058 31.603 31.823 -0.463 0.000 0.664 144 V HN 0.240 nan 8.190 nan 0.000 0.453 145 C N 1.225 120.492 119.300 -0.055 0.000 2.801 145 C HA 0.499 4.959 4.460 -0.001 0.000 0.296 145 C C -1.617 173.377 174.990 0.007 0.000 1.054 145 C CA -1.275 57.769 59.018 0.044 0.000 1.442 145 C CB 0.609 28.438 27.740 0.148 0.000 1.860 145 C HN 0.322 nan 8.230 nan 0.000 0.459 146 P HA -0.066 nan 4.420 nan 0.000 0.225 146 P C 1.250 178.529 177.300 -0.034 0.000 1.148 146 P CA 1.179 64.264 63.100 -0.026 0.000 0.779 146 P CB -0.087 31.604 31.700 -0.015 0.000 0.780 147 I N -4.929 115.638 120.570 -0.005 0.000 3.251 147 I HA 0.078 4.247 4.170 -0.001 0.000 0.277 147 I C 0.793 176.838 176.117 -0.118 0.000 1.268 147 I CA 0.207 61.482 61.300 -0.043 0.000 1.449 147 I CB -0.564 37.413 38.000 -0.038 0.000 1.083 147 I HN -0.249 nan 8.210 nan 0.000 0.464 148 I N 2.876 123.348 120.570 -0.165 0.000 2.634 148 I HA -0.025 4.144 4.170 -0.001 0.000 0.284 148 I C 0.495 176.440 176.117 -0.285 0.000 1.124 148 I CA 0.076 61.136 61.300 -0.400 0.000 1.417 148 I CB 0.066 37.861 38.000 -0.342 0.000 1.396 148 I HN 0.177 nan 8.210 nan 0.000 0.571 149 N N 4.623 123.134 118.700 -0.314 0.000 2.448 149 N HA 0.028 4.767 4.740 -0.001 0.000 0.250 149 N C 0.683 176.098 175.510 -0.158 0.000 1.136 149 N CA -0.153 52.781 53.050 -0.194 0.000 0.953 149 N CB 0.576 38.962 38.487 -0.168 0.000 1.251 149 N HN 0.669 nan 8.380 nan 0.000 0.502 150 T N -0.438 114.035 114.554 -0.135 0.000 3.144 150 T HA 0.265 4.614 4.350 -0.001 0.000 0.249 150 T C 1.012 175.663 174.700 -0.081 0.000 1.089 150 T CA -0.383 61.648 62.100 -0.116 0.000 0.989 150 T CB 0.017 68.810 68.868 -0.126 0.000 0.992 150 T HN 0.279 nan 8.240 nan 0.000 0.540 151 G N 1.700 110.457 108.800 -0.071 0.000 2.525 151 G HA2 0.390 4.350 3.960 -0.001 0.000 0.287 151 G HA3 0.390 4.350 3.960 -0.001 0.000 0.287 151 G C 0.376 175.255 174.900 -0.036 0.000 1.350 151 G CA -0.072 44.996 45.100 -0.052 0.000 1.039 151 G HN 0.343 nan 8.290 nan 0.000 0.513 152 D N -2.551 117.831 120.400 -0.029 0.000 2.349 152 D HA -0.100 4.540 4.640 -0.001 0.000 0.215 152 D C 1.246 177.531 176.300 -0.025 0.000 1.016 152 D CA 0.253 54.241 54.000 -0.020 0.000 0.870 152 D CB -0.597 40.192 40.800 -0.018 0.000 0.917 152 D HN 0.585 nan 8.370 nan 0.000 0.524 153 N N 0.794 119.475 118.700 -0.033 0.000 2.375 153 N HA 0.079 4.818 4.740 -0.001 0.000 0.220 153 N C 0.398 175.883 175.510 -0.042 0.000 1.170 153 N CA -0.513 52.514 53.050 -0.038 0.000 0.833 153 N CB -0.209 38.256 38.487 -0.038 0.000 1.069 153 N HN 0.415 nan 8.380 nan 0.000 0.479 154 I N -4.858 115.691 120.570 -0.035 0.000 3.023 154 I HA 0.518 4.687 4.170 -0.001 0.000 0.312 154 I C 1.251 177.328 176.117 -0.067 0.000 1.056 154 I CA -1.402 59.874 61.300 -0.040 0.000 1.033 154 I CB 1.813 39.806 38.000 -0.012 0.000 1.233 154 I HN -0.225 nan 8.210 nan 0.000 0.462 155 R N 1.774 122.197 120.500 -0.129 0.000 2.096 155 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 155 R C -0.489 175.544 176.300 -0.444 0.000 1.127 155 R CA 1.662 57.567 56.100 -0.325 0.000 0.968 155 R CB -0.370 29.664 30.300 -0.443 0.000 0.861 155 R HN 0.709 nan 8.270 nan 0.000 0.440 156 Y N 0.169 120.504 120.300 0.058 0.000 2.749 156 Y HA 0.438 4.988 4.550 -0.001 0.000 0.343 156 Y C -2.262 173.754 175.900 0.194 0.000 1.015 156 Y CA -3.521 54.651 58.100 0.120 0.000 1.270 156 Y CB 1.220 39.780 38.460 0.167 0.000 1.097 156 Y HN 0.019 nan 8.280 nan 0.000 0.571 157 P HA -0.012 nan 4.420 nan 0.000 0.268 157 P C -0.057 177.329 177.300 0.144 0.000 1.205 157 P CA -0.053 63.135 63.100 0.146 0.000 0.771 157 P CB 0.858 32.594 31.700 0.061 0.000 0.858 158 V N 4.634 124.566 119.914 0.031 0.000 2.557 158 V HA -0.079 4.040 4.120 -0.001 0.000 0.301 158 V C 1.592 177.624 176.094 -0.103 0.000 1.026 158 V CA 1.289 63.481 62.300 -0.179 0.000 1.137 158 V CB -0.301 31.403 31.823 -0.199 0.000 0.917 158 V HN 0.617 nan 8.190 nan 0.000 0.484 159 M N 3.337 122.880 119.600 -0.094 0.000 2.337 159 M HA 0.369 4.849 4.480 -0.001 0.000 0.256 159 M C 0.831 177.152 176.300 0.036 0.000 1.075 159 M CA 0.723 56.036 55.300 0.022 0.000 1.024 159 M CB 0.793 33.450 32.600 0.095 0.000 1.429 159 M HN 0.897 nan 8.290 nan 0.000 0.497 160 G N 0.630 109.342 108.800 -0.148 0.000 2.352 160 G HA2 0.499 4.458 3.960 -0.001 0.000 0.283 160 G HA3 0.499 4.458 3.960 -0.001 0.000 0.283 160 G C -2.250 172.322 174.900 -0.547 0.000 1.308 160 G CA -0.351 44.420 45.100 -0.547 0.000 0.892 160 G HN 0.348 nan 8.290 nan 0.000 0.504 161 A N -0.940 121.350 122.820 -0.884 0.000 2.594 161 A HA 0.952 5.271 4.320 -0.001 0.000 0.296 161 A C 0.049 177.531 177.584 -0.171 0.000 1.061 161 A CA 0.595 52.445 52.037 -0.313 0.000 0.689 161 A CB 0.969 19.856 19.000 -0.188 0.000 1.280 161 A HN 2.376 nan 8.150 nan 0.000 0.406 162 T N -1.047 113.614 114.554 0.179 0.000 2.899 162 T HA 0.551 4.901 4.350 -0.001 0.000 0.295 162 T C -0.582 174.228 174.700 0.183 0.000 1.033 162 T CA 0.005 62.238 62.100 0.221 0.000 1.084 162 T CB 0.801 69.797 68.868 0.214 0.000 0.979 162 T HN 1.284 nan 8.240 nan 0.000 0.532 163 Y N 0.987 121.297 120.300 0.016 0.000 2.396 163 Y HA 0.409 4.958 4.550 -0.001 0.000 0.332 163 Y C -0.717 175.192 175.900 0.015 0.000 1.034 163 Y CA -1.170 56.928 58.100 -0.003 0.000 1.057 163 Y CB 2.038 40.476 38.460 -0.037 0.000 1.220 163 Y HN 0.903 nan 8.280 nan 0.000 0.440 164 Q N 8.867 128.434 119.800 -0.388 0.000 2.425 164 Q HA 0.385 4.725 4.340 -0.001 0.000 0.254 164 Q C -2.290 173.298 176.000 -0.687 0.000 1.032 164 Q CA -2.215 53.354 55.803 -0.390 0.000 0.798 164 Q CB 1.815 30.458 28.738 -0.158 0.000 1.210 164 Q HN 0.442 nan 8.270 nan 0.000 0.491 165 P HA -0.162 nan 4.420 nan 0.000 0.216 165 P C 0.376 177.514 177.300 -0.270 0.000 1.150 165 P CA 1.317 64.081 63.100 -0.561 0.000 0.843 165 P CB 0.224 31.780 31.700 -0.240 0.000 0.787 166 R N -1.012 119.384 120.500 -0.173 0.000 2.299 166 R HA 0.230 4.570 4.340 -0.001 0.000 0.197 166 R C 1.103 177.372 176.300 -0.052 0.000 0.971 166 R CA -0.092 55.964 56.100 -0.075 0.000 1.030 166 R CB -0.317 29.983 30.300 -0.001 0.000 0.932 166 R HN 0.166 nan 8.270 nan 0.000 0.477 167 A N 0.407 123.169 122.820 -0.095 0.000 2.366 167 A HA 0.562 4.882 4.320 -0.001 0.000 0.250 167 A C 0.684 178.217 177.584 -0.086 0.000 1.099 167 A CA 0.546 52.550 52.037 -0.054 0.000 0.794 167 A CB 0.257 19.220 19.000 -0.062 0.000 1.056 167 A HN 0.358 nan 8.150 nan 0.000 0.499 168 G N -1.445 107.322 108.800 -0.056 0.000 2.498 168 G HA2 0.499 4.459 3.960 -0.001 0.000 0.181 168 G HA3 0.499 4.459 3.960 -0.001 0.000 0.181 168 G C -0.821 174.062 174.900 -0.028 0.000 1.169 168 G CA -0.035 45.010 45.100 -0.092 0.000 0.992 168 G HN 1.748 nan 8.290 nan 0.000 0.490 169 I N -2.698 117.856 120.570 -0.025 0.000 3.191 169 I HA 0.964 5.133 4.170 -0.001 0.000 0.313 169 I C -0.341 175.866 176.117 0.150 0.000 1.193 169 I CA -1.205 60.129 61.300 0.058 0.000 0.968 169 I CB 1.964 39.978 38.000 0.024 0.000 1.262 169 I HN 1.438 nan 8.210 nan 0.000 0.456 170 A N 2.173 125.122 122.820 0.215 0.000 2.583 170 A HA 0.715 5.034 4.320 -0.001 0.000 0.289 170 A C -1.418 176.287 177.584 0.202 0.000 1.151 170 A CA -0.980 51.252 52.037 0.324 0.000 0.695 170 A CB 1.654 20.919 19.000 0.441 0.000 1.290 170 A HN 0.707 nan 8.150 nan 0.000 0.419 171 K N 1.362 121.894 120.400 0.220 0.000 2.273 171 K HA 0.305 4.625 4.320 -0.001 0.000 0.287 171 K C 0.500 177.164 176.600 0.107 0.000 1.089 171 K CA -0.359 55.968 56.287 0.067 0.000 0.909 171 K CB 0.468 33.043 32.500 0.126 0.000 1.123 171 K HN 0.787 nan 8.250 nan 0.000 0.473 172 H N 1.307 120.358 119.070 -0.031 0.000 2.319 172 H HA -0.174 4.381 4.556 -0.001 0.000 0.297 172 H C 0.682 175.910 175.328 -0.166 0.000 1.097 172 H CA 1.555 57.558 56.048 -0.074 0.000 1.285 172 H CB -0.275 29.234 29.762 -0.420 0.000 1.368 172 H HN 0.574 nan 8.280 nan 0.000 0.495 173 D N 0.806 121.263 120.400 0.095 0.000 2.104 173 D HA -0.165 4.475 4.640 -0.001 0.000 0.194 173 D C 2.163 177.757 176.300 -1.178 0.000 0.994 173 D CA 1.542 55.131 54.000 -0.684 0.000 0.830 173 D CB -0.487 39.732 40.800 -0.969 0.000 0.959 173 D HN 0.602 nan 8.370 nan 0.000 0.452 174 H N 0.230 118.910 119.070 -0.650 0.000 2.421 174 H HA -0.038 4.517 4.556 -0.001 0.000 0.298 174 H C 2.367 177.391 175.328 -0.506 0.000 1.087 174 H CA 0.535 56.333 56.048 -0.416 0.000 1.330 174 H CB 0.018 29.774 29.762 -0.010 0.000 1.388 174 H HN 0.031 nan 8.280 nan 0.000 0.526 175 V N 1.225 120.943 119.914 -0.327 0.000 2.295 175 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 175 V C 2.872 178.805 176.094 -0.269 0.000 1.049 175 V CA 1.577 63.534 62.300 -0.570 0.000 1.024 175 V CB -0.983 30.673 31.823 -0.278 0.000 0.648 175 V HN 0.455 nan 8.190 nan 0.000 0.447 176 A N -0.415 122.317 122.820 -0.146 0.000 1.877 176 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 176 A C 1.951 179.633 177.584 0.164 0.000 1.186 176 A CA 2.012 54.047 52.037 -0.003 0.000 0.620 176 A CB -0.789 18.175 19.000 -0.060 0.000 0.822 176 A HN 0.652 nan 8.150 nan 0.000 0.443 177 W N -0.332 120.983 121.300 0.025 0.000 2.374 177 W HA -0.011 4.649 4.660 -0.001 0.000 0.288 177 W C 2.726 179.262 176.519 0.028 0.000 1.218 177 W CA 0.542 57.982 57.345 0.158 0.000 1.245 177 W CB -1.376 28.195 29.460 0.185 0.000 1.126 177 W HN 0.466 nan 8.180 nan 0.000 0.545 178 A N -0.186 122.546 122.820 -0.147 0.000 1.873 178 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 178 A C 1.948 179.445 177.584 -0.144 0.000 1.186 178 A CA 1.364 53.254 52.037 -0.245 0.000 0.616 178 A CB -1.364 17.330 19.000 -0.510 0.000 0.823 178 A HN 0.182 nan 8.150 nan 0.000 0.442 179 F N 0.209 120.045 119.950 -0.190 0.000 2.126 179 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 179 F C 2.830 178.606 175.800 -0.039 0.000 1.096 179 F CA 1.143 59.012 58.000 -0.219 0.000 1.255 179 F CB -0.179 38.667 39.000 -0.257 0.000 0.997 179 F HN 0.285 nan 8.300 nan 0.000 0.479 180 A N -0.147 122.822 122.820 0.247 0.000 1.930 180 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 180 A C 2.206 179.957 177.584 0.278 0.000 1.175 180 A CA 1.636 53.803 52.037 0.216 0.000 0.627 180 A CB -0.748 18.364 19.000 0.188 0.000 0.815 180 A HN 0.338 nan 8.150 nan 0.000 0.443 181 R N -0.646 120.043 120.500 0.316 0.000 2.073 181 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 181 R C 1.961 178.405 176.300 0.240 0.000 1.134 181 R CA 1.554 57.822 56.100 0.281 0.000 0.952 181 R CB -0.132 30.347 30.300 0.298 0.000 0.850 181 R HN 0.215 nan 8.270 nan 0.000 0.433 182 K N 0.316 120.838 120.400 0.203 0.000 2.057 182 K HA -0.030 4.290 4.320 -0.001 0.000 0.206 182 K C 1.970 178.728 176.600 0.264 0.000 1.050 182 K CA 1.400 57.821 56.287 0.223 0.000 0.935 182 K CB -0.485 32.128 32.500 0.189 0.000 0.715 182 K HN 0.261 nan 8.250 nan 0.000 0.439 183 A N 1.561 124.542 122.820 0.268 0.000 1.865 183 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 183 A C 2.133 179.814 177.584 0.161 0.000 1.191 183 A CA 2.202 54.363 52.037 0.207 0.000 0.623 183 A CB -0.931 18.170 19.000 0.168 0.000 0.826 183 A HN 0.476 nan 8.150 nan 0.000 0.444 184 N N -0.308 118.499 118.700 0.178 0.000 2.061 184 N HA -0.254 4.486 4.740 -0.001 0.000 0.193 184 N C 1.792 177.424 175.510 0.202 0.000 1.030 184 N CA 2.070 55.237 53.050 0.195 0.000 0.856 184 N CB -0.269 38.371 38.487 0.256 0.000 1.023 184 N HN 0.665 nan 8.380 nan 0.000 0.424 185 E N -0.398 119.931 120.200 0.214 0.000 2.118 185 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 185 E C 1.384 178.064 176.600 0.132 0.000 0.992 185 E CA 1.071 57.583 56.400 0.185 0.000 0.804 185 E CB -0.057 29.754 29.700 0.186 0.000 0.741 185 E HN 0.499 nan 8.360 nan 0.000 0.458 186 M N -0.803 118.870 119.600 0.122 0.000 2.682 186 M HA 0.102 4.581 4.480 -0.001 0.000 0.235 186 M C 1.124 177.468 176.300 0.074 0.000 1.114 186 M CA 0.863 56.211 55.300 0.081 0.000 1.053 186 M CB 0.759 33.392 32.600 0.054 0.000 1.599 186 M HN 0.420 nan 8.290 nan 0.000 0.520 187 G N 0.025 108.882 108.800 0.094 0.000 2.176 187 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.232 187 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.232 187 G C 0.100 175.061 174.900 0.101 0.000 0.986 187 G CA -0.318 44.838 45.100 0.093 0.000 0.643 187 G HN 0.284 nan 8.290 nan 0.000 0.522 188 V N 1.808 121.775 119.914 0.088 0.000 2.599 188 V HA 0.308 4.427 4.120 -0.001 0.000 0.300 188 V C 0.306 176.435 176.094 0.058 0.000 1.034 188 V CA 0.054 62.390 62.300 0.061 0.000 1.115 188 V CB 1.185 33.030 31.823 0.038 0.000 0.934 188 V HN 0.276 nan 8.190 nan 0.000 0.485 189 D N 4.336 124.751 120.400 0.025 0.000 2.249 189 D HA 0.444 5.084 4.640 -0.001 0.000 0.246 189 D C -0.168 176.078 176.300 -0.089 0.000 1.114 189 D CA 0.043 54.052 54.000 0.014 0.000 0.854 189 D CB 1.240 42.087 40.800 0.079 0.000 1.132 189 D HN 0.366 nan 8.370 nan 0.000 0.461 190 I N 4.144 124.672 120.570 -0.070 0.000 2.328 190 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 190 I C -0.387 175.646 176.117 -0.141 0.000 1.012 190 I CA -0.638 60.571 61.300 -0.153 0.000 1.195 190 I CB 0.962 38.817 38.000 -0.241 0.000 1.350 190 I HN 0.068 nan 8.210 nan 0.000 0.464 191 I N 6.360 126.845 120.570 -0.142 0.000 2.355 191 I HA 0.407 4.576 4.170 -0.001 0.000 0.288 191 I C 0.010 176.065 176.117 -0.103 0.000 0.999 191 I CA -0.495 60.749 61.300 -0.094 0.000 1.163 191 I CB 1.027 38.982 38.000 -0.075 0.000 1.316 191 I HN 0.622 nan 8.210 nan 0.000 0.454 192 Q N 4.154 123.908 119.800 -0.076 0.000 2.194 192 Q HA 0.434 4.774 4.340 -0.001 0.000 0.245 192 Q C 0.068 176.053 176.000 -0.026 0.000 0.993 192 Q CA -0.826 54.940 55.803 -0.062 0.000 0.930 192 Q CB 1.091 29.805 28.738 -0.039 0.000 1.238 192 Q HN 0.465 nan 8.270 nan 0.000 0.486 193 N N -0.455 118.239 118.700 -0.010 0.000 2.721 193 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 193 N C -1.210 174.287 175.510 -0.021 0.000 1.072 193 N CA 0.736 53.786 53.050 -0.000 0.000 0.710 193 N CB -1.520 36.981 38.487 0.022 0.000 0.993 193 N HN 0.512 nan 8.380 nan 0.000 0.547 194 C N 0.872 120.145 119.300 -0.046 0.000 2.534 194 C HA 0.343 4.803 4.460 -0.001 0.000 0.309 194 C C 0.194 175.138 174.990 -0.077 0.000 1.072 194 C CA -0.883 58.102 59.018 -0.055 0.000 1.441 194 C CB 0.199 27.905 27.740 -0.056 0.000 1.906 194 C HN 0.310 nan 8.230 nan 0.000 0.429 195 E N 4.185 124.341 120.200 -0.074 0.000 2.167 195 E HA 0.419 4.768 4.350 -0.001 0.000 0.284 195 E C -0.611 175.927 176.600 -0.104 0.000 1.016 195 E CA -0.299 56.047 56.400 -0.091 0.000 0.817 195 E CB 1.354 31.006 29.700 -0.079 0.000 1.080 195 E HN 0.646 nan 8.360 nan 0.000 0.397 196 V N 4.901 124.737 119.914 -0.129 0.000 2.479 196 V HA -0.001 4.119 4.120 -0.001 0.000 0.281 196 V C 1.286 177.286 176.094 -0.157 0.000 1.031 196 V CA 0.810 62.995 62.300 -0.190 0.000 1.038 196 V CB 0.803 32.470 31.823 -0.260 0.000 0.981 196 V HN 0.901 nan 8.190 nan 0.000 0.478 197 T N 0.738 115.199 114.554 -0.155 0.000 3.044 197 T HA 0.551 4.900 4.350 -0.001 0.000 0.260 197 T C 0.552 175.212 174.700 -0.066 0.000 1.019 197 T CA 0.327 62.376 62.100 -0.085 0.000 0.921 197 T CB 0.565 69.397 68.868 -0.059 0.000 1.053 197 T HN 1.085 nan 8.240 nan 0.000 0.533 198 G N 0.156 108.860 108.800 -0.161 0.000 2.322 198 G HA2 0.505 4.464 3.960 -0.001 0.000 0.295 198 G HA3 0.505 4.464 3.960 -0.001 0.000 0.295 198 G C -2.200 172.532 174.900 -0.279 0.000 1.369 198 G CA -1.050 44.020 45.100 -0.051 0.000 0.821 198 G HN 0.162 nan 8.290 nan 0.000 0.536 199 F N -0.547 119.414 119.950 0.019 0.000 2.576 199 F HA 0.685 5.212 4.527 -0.001 0.000 0.313 199 F C 0.223 176.035 175.800 0.020 0.000 1.078 199 F CA -0.912 57.103 58.000 0.025 0.000 0.921 199 F CB 2.375 41.397 39.000 0.036 0.000 1.232 199 F HN 0.206 nan 8.300 nan 0.000 0.459 200 L N 2.941 124.279 121.223 0.192 0.000 2.295 200 L HA 0.555 4.894 4.340 -0.001 0.000 0.285 200 L C -0.599 176.344 176.870 0.120 0.000 1.035 200 L CA -0.659 54.251 54.840 0.118 0.000 0.806 200 L CB 1.567 43.668 42.059 0.070 0.000 1.214 200 L HN 0.608 nan 8.230 nan 0.000 0.426 201 K N 1.926 122.376 120.400 0.082 0.000 2.426 201 K HA 0.423 4.742 4.320 -0.001 0.000 0.251 201 K C -1.537 175.083 176.600 0.034 0.000 0.941 201 K CA -0.968 55.352 56.287 0.055 0.000 0.808 201 K CB 2.449 34.974 32.500 0.043 0.000 1.265 201 K HN 0.355 nan 8.250 nan 0.000 0.432 202 D N 1.585 121.999 120.400 0.022 0.000 2.472 202 D HA 0.301 4.941 4.640 -0.001 0.000 0.234 202 D C 0.679 176.983 176.300 0.005 0.000 1.088 202 D CA 0.554 54.562 54.000 0.014 0.000 0.882 202 D CB 1.057 41.863 40.800 0.011 0.000 1.037 202 D HN 0.783 nan 8.370 nan 0.000 0.520 203 G N 2.882 111.685 108.800 0.006 0.000 2.536 203 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.280 203 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.280 203 G C 0.447 175.344 174.900 -0.006 0.000 1.152 203 G CA -0.286 44.814 45.100 -0.000 0.000 0.970 203 G HN 0.436 nan 8.290 nan 0.000 0.549 204 E N 1.614 121.804 120.200 -0.016 0.000 2.499 204 E HA 0.244 4.593 4.350 -0.001 0.000 0.207 204 E C 0.474 177.045 176.600 -0.049 0.000 1.034 204 E CA 0.078 56.459 56.400 -0.031 0.000 1.098 204 E CB 0.320 30.000 29.700 -0.033 0.000 1.148 204 E HN 0.477 nan 8.360 nan 0.000 0.447 205 K N 0.673 121.053 120.400 -0.035 0.000 2.426 205 K HA 0.285 4.605 4.320 -0.001 0.000 0.254 205 K C -0.698 175.891 176.600 -0.018 0.000 0.936 205 K CA -0.549 55.713 56.287 -0.041 0.000 0.801 205 K CB 2.330 34.814 32.500 -0.027 0.000 1.139 205 K HN -0.097 nan 8.250 nan 0.000 0.424 206 V N 3.765 123.663 119.914 -0.026 0.000 2.775 206 V HA 0.188 4.308 4.120 -0.001 0.000 0.299 206 V C 0.551 176.677 176.094 0.053 0.000 1.062 206 V CA 0.954 63.274 62.300 0.033 0.000 1.063 206 V CB 1.313 33.165 31.823 0.048 0.000 0.994 206 V HN 1.081 nan 8.190 nan 0.000 0.483 207 T N 1.554 116.157 114.554 0.082 0.000 3.130 207 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 207 T C 0.354 175.101 174.700 0.077 0.000 0.936 207 T CA 0.376 62.516 62.100 0.066 0.000 0.897 207 T CB 0.150 69.047 68.868 0.047 0.000 1.178 207 T HN 1.507 nan 8.240 nan 0.000 0.543 208 G N 0.961 109.823 108.800 0.105 0.000 2.317 208 G HA2 0.483 4.442 3.960 -0.001 0.000 0.293 208 G HA3 0.483 4.442 3.960 -0.001 0.000 0.293 208 G C -1.868 173.062 174.900 0.050 0.000 1.287 208 G CA -0.059 45.088 45.100 0.078 0.000 0.850 208 G HN 1.099 nan 8.290 nan 0.000 0.515 209 V N -2.640 117.248 119.914 -0.044 0.000 2.925 209 V HA 0.856 4.975 4.120 -0.001 0.000 0.311 209 V C -0.626 175.377 176.094 -0.153 0.000 1.104 209 V CA -1.401 60.770 62.300 -0.215 0.000 0.954 209 V CB 1.792 33.407 31.823 -0.347 0.000 1.022 209 V HN 0.843 nan 8.190 nan 0.000 0.427 210 K N 2.380 122.665 120.400 -0.191 0.000 2.156 210 K HA 0.747 5.066 4.320 -0.001 0.000 0.271 210 K C -0.074 176.440 176.600 -0.144 0.000 0.995 210 K CA -0.160 56.054 56.287 -0.122 0.000 0.890 210 K CB 1.770 34.220 32.500 -0.083 0.000 1.073 210 K HN 1.101 nan 8.250 nan 0.000 0.454 211 T N -2.432 112.066 114.554 -0.094 0.000 2.841 211 T HA 0.154 4.503 4.350 -0.001 0.000 0.296 211 T C 1.020 175.687 174.700 -0.055 0.000 1.166 211 T CA -0.718 61.329 62.100 -0.088 0.000 1.007 211 T CB 1.347 70.164 68.868 -0.084 0.000 1.253 211 T HN 0.585 nan 8.240 nan 0.000 0.511 212 T N -0.902 113.622 114.554 -0.049 0.000 3.113 212 T HA 0.117 4.466 4.350 -0.001 0.000 0.263 212 T C 1.260 175.947 174.700 -0.021 0.000 1.143 212 T CA 0.334 62.415 62.100 -0.032 0.000 1.090 212 T CB -0.320 68.530 68.868 -0.030 0.000 0.922 212 T HN 0.676 nan 8.240 nan 0.000 0.521 213 R N 0.729 121.215 120.500 -0.023 0.000 2.509 213 R HA 0.501 4.840 4.340 -0.001 0.000 0.300 213 R C 0.876 177.173 176.300 -0.004 0.000 0.985 213 R CA 0.125 56.219 56.100 -0.009 0.000 1.092 213 R CB 0.791 31.087 30.300 -0.006 0.000 1.237 213 R HN 0.532 nan 8.270 nan 0.000 0.546 214 G N 0.178 108.970 108.800 -0.013 0.000 2.479 214 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.686 214 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.686 214 G C -0.643 174.250 174.900 -0.013 0.000 1.295 214 G CA -1.103 43.992 45.100 -0.008 0.000 0.922 214 G HN -0.016 nan 8.290 nan 0.000 0.582 215 T N 0.457 115.007 114.554 -0.008 0.000 2.869 215 T HA 0.577 4.926 4.350 -0.001 0.000 0.295 215 T C 0.488 175.194 174.700 0.011 0.000 0.987 215 T CA 0.425 62.520 62.100 -0.009 0.000 1.109 215 T CB 0.497 69.362 68.868 -0.006 0.000 0.932 215 T HN 0.569 nan 8.240 nan 0.000 0.518 216 I N 3.709 124.290 120.570 0.018 0.000 2.447 216 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 216 I C -0.312 175.844 176.117 0.065 0.000 1.023 216 I CA -0.734 60.605 61.300 0.066 0.000 1.083 216 I CB 1.557 39.620 38.000 0.106 0.000 1.245 216 I HN 0.340 nan 8.210 nan 0.000 0.434 217 L N 5.428 126.691 121.223 0.066 0.000 2.421 217 L HA 0.845 5.184 4.340 -0.001 0.000 0.263 217 L C 0.200 177.126 176.870 0.092 0.000 1.122 217 L CA -0.452 54.424 54.840 0.060 0.000 0.804 217 L CB 1.373 43.451 42.059 0.032 0.000 1.150 217 L HN 0.718 nan 8.230 nan 0.000 0.457 218 A N 0.412 123.284 122.820 0.086 0.000 2.517 218 A HA 0.564 4.884 4.320 -0.001 0.000 0.297 218 A C 0.383 178.018 177.584 0.085 0.000 1.050 218 A CA 0.015 52.116 52.037 0.106 0.000 0.694 218 A CB 1.290 20.362 19.000 0.120 0.000 1.277 218 A HN 0.813 nan 8.150 nan 0.000 0.400 219 G N 0.783 109.633 108.800 0.083 0.000 2.404 219 G HA2 0.150 4.109 3.960 -0.001 0.000 0.215 219 G HA3 0.150 4.109 3.960 -0.001 0.000 0.215 219 G C 0.584 175.537 174.900 0.088 0.000 1.174 219 G CA 0.957 46.099 45.100 0.069 0.000 0.780 219 G HN 0.669 nan 8.290 nan 0.000 0.537 220 K N -0.998 119.472 120.400 0.116 0.000 2.469 220 K HA 0.610 4.930 4.320 -0.001 0.000 0.254 220 K C -1.734 174.970 176.600 0.172 0.000 0.939 220 K CA -0.665 55.725 56.287 0.172 0.000 0.812 220 K CB 3.421 36.070 32.500 0.249 0.000 1.301 220 K HN -0.084 nan 8.250 nan 0.000 0.433 221 V N 1.496 121.525 119.914 0.192 0.000 2.531 221 V HA 0.616 4.735 4.120 -0.001 0.000 0.301 221 V C -0.946 175.291 176.094 0.239 0.000 1.034 221 V CA -0.831 61.585 62.300 0.194 0.000 0.865 221 V CB 1.606 33.565 31.823 0.225 0.000 0.995 221 V HN 0.908 nan 8.190 nan 0.000 0.424 222 A N 5.818 128.767 122.820 0.214 0.000 2.318 222 A HA 0.896 5.215 4.320 -0.001 0.000 0.324 222 A C -0.879 176.814 177.584 0.181 0.000 1.170 222 A CA -0.553 51.614 52.037 0.218 0.000 0.810 222 A CB 0.897 19.994 19.000 0.161 0.000 1.198 222 A HN 0.811 nan 8.150 nan 0.000 0.484 223 L N 2.195 123.537 121.223 0.198 0.000 2.265 223 L HA 0.601 4.940 4.340 -0.001 0.000 0.289 223 L C 0.547 177.515 176.870 0.164 0.000 1.033 223 L CA -0.295 54.663 54.840 0.196 0.000 0.814 223 L CB 1.736 43.940 42.059 0.240 0.000 1.203 223 L HN 0.813 nan 8.230 nan 0.000 0.423 224 A N 2.276 125.167 122.820 0.120 0.000 3.253 224 A HA 0.504 4.823 4.320 -0.001 0.000 0.290 224 A C 0.914 178.532 177.584 0.058 0.000 0.950 224 A CA -0.147 51.949 52.037 0.099 0.000 0.986 224 A CB 0.199 19.241 19.000 0.071 0.000 1.104 224 A HN 0.823 nan 8.150 nan 0.000 0.481 225 G N -0.807 108.045 108.800 0.088 0.000 3.088 225 G HA2 0.466 4.425 3.960 -0.001 0.000 0.217 225 G HA3 0.466 4.425 3.960 -0.001 0.000 0.217 225 G C 1.072 176.035 174.900 0.106 0.000 1.159 225 G CA 0.987 46.137 45.100 0.083 0.000 0.760 225 G HN 1.679 nan 8.290 nan 0.000 0.550 226 A N 0.089 122.956 122.820 0.078 0.000 5.195 226 A HA -0.242 4.077 4.320 -0.001 0.000 0.339 226 A C 2.441 180.056 177.584 0.053 0.000 1.740 226 A CA 2.328 54.396 52.037 0.052 0.000 0.704 226 A CB -1.604 17.382 19.000 -0.024 0.000 1.441 226 A HN 1.421 nan 8.150 nan 0.000 0.397 227 G N -2.421 106.388 108.800 0.016 0.000 2.479 227 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.220 227 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.220 227 G C 0.887 175.709 174.900 -0.130 0.000 1.115 227 G CA 1.817 46.847 45.100 -0.116 0.000 0.757 227 G HN 1.002 nan 8.290 nan 0.000 0.560 228 H N -0.273 118.854 119.070 0.096 0.000 2.517 228 H HA 0.307 4.862 4.556 -0.001 0.000 0.282 228 H C 2.339 177.723 175.328 0.093 0.000 1.023 228 H CA 0.321 56.458 56.048 0.149 0.000 1.169 228 H CB 0.639 30.460 29.762 0.099 0.000 1.454 228 H HN 0.229 nan 8.280 nan 0.000 0.556 229 S N -0.411 115.376 115.700 0.145 0.000 2.382 229 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 229 S C 2.173 176.791 174.600 0.031 0.000 1.027 229 S CA 1.332 59.591 58.200 0.099 0.000 0.991 229 S CB -0.032 63.221 63.200 0.090 0.000 0.823 229 S HN 0.427 nan 8.310 nan 0.000 0.469 230 S N 1.280 116.993 115.700 0.022 0.000 2.382 230 S HA -0.069 4.401 4.470 -0.001 0.000 0.228 230 S C 2.033 176.611 174.600 -0.037 0.000 1.027 230 S CA 1.047 59.225 58.200 -0.037 0.000 0.991 230 S CB -0.436 62.759 63.200 -0.007 0.000 0.823 230 S HN 0.352 nan 8.310 nan 0.000 0.469 231 V N 2.147 122.083 119.914 0.036 0.000 2.287 231 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 231 V C 2.191 178.312 176.094 0.046 0.000 1.053 231 V CA 1.585 63.906 62.300 0.036 0.000 1.027 231 V CB -0.743 31.131 31.823 0.084 0.000 0.646 231 V HN 0.410 nan 8.190 nan 0.000 0.447 232 L N -0.069 121.204 121.223 0.083 0.000 2.027 232 L HA -0.124 4.215 4.340 -0.001 0.000 0.206 232 L C 2.774 179.633 176.870 -0.019 0.000 1.074 232 L CA 1.541 56.477 54.840 0.160 0.000 0.745 232 L CB -0.839 41.351 42.059 0.218 0.000 0.898 232 L HN 0.350 nan 8.230 nan 0.000 0.433 233 A N -0.150 122.529 122.820 -0.235 0.000 1.908 233 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 233 A C 2.246 179.507 177.584 -0.539 0.000 1.181 233 A CA 2.085 53.671 52.037 -0.752 0.000 0.627 233 A CB -0.612 17.750 19.000 -1.062 0.000 0.818 233 A HN 0.486 nan 8.150 nan 0.000 0.445 234 E N -0.245 119.786 120.200 -0.283 0.000 2.110 234 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 234 E C 1.936 178.490 176.600 -0.075 0.000 0.988 234 E CA 1.092 57.396 56.400 -0.160 0.000 0.804 234 E CB -0.211 29.433 29.700 -0.093 0.000 0.745 234 E HN 0.651 nan 8.360 nan 0.000 0.458 235 L N 0.133 121.357 121.223 0.001 0.000 2.046 235 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 235 L C 2.554 179.469 176.870 0.075 0.000 1.077 235 L CA 1.117 56.042 54.840 0.141 0.000 0.747 235 L CB -0.405 41.871 42.059 0.363 0.000 0.896 235 L HN 0.208 nan 8.230 nan 0.000 0.432 236 A N -0.450 122.229 122.820 -0.235 0.000 2.119 236 A HA 0.173 4.493 4.320 -0.001 0.000 0.216 236 A C 1.618 179.146 177.584 -0.093 0.000 1.152 236 A CA 0.843 52.609 52.037 -0.452 0.000 0.708 236 A CB -0.512 18.111 19.000 -0.629 0.000 0.805 236 A HN 0.549 nan 8.150 nan 0.000 0.460 237 G N -1.196 107.562 108.800 -0.070 0.000 2.248 237 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.263 237 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.263 237 G C -0.122 174.830 174.900 0.086 0.000 1.082 237 G CA 0.345 45.440 45.100 -0.009 0.000 0.863 237 G HN 1.569 nan 8.290 nan 0.000 0.495 238 F N -2.070 117.820 119.950 -0.100 0.000 2.664 238 F HA 0.869 5.395 4.527 -0.001 0.000 0.317 238 F C -0.281 175.483 175.800 -0.059 0.000 1.108 238 F CA -1.820 56.133 58.000 -0.078 0.000 0.957 238 F CB 1.083 40.027 39.000 -0.092 0.000 1.365 238 F HN 0.056 nan 8.300 nan 0.000 0.475 239 E N 1.868 122.071 120.200 0.006 0.000 2.231 239 E HA 0.566 4.916 4.350 -0.001 0.000 0.277 239 E C -1.325 175.247 176.600 -0.048 0.000 0.999 239 E CA -0.796 55.549 56.400 -0.092 0.000 0.827 239 E CB 2.346 32.039 29.700 -0.011 0.000 1.101 239 E HN 0.548 nan 8.360 nan 0.000 0.393 240 L N 4.024 125.165 121.223 -0.137 0.000 2.381 240 L HA 0.339 4.678 4.340 -0.001 0.000 0.274 240 L C -2.100 174.699 176.870 -0.119 0.000 0.988 240 L CA -1.922 52.873 54.840 -0.075 0.000 0.824 240 L CB 2.134 44.137 42.059 -0.092 0.000 1.263 240 L HN 0.383 nan 8.230 nan 0.000 0.410 241 P HA 0.208 nan 4.420 nan 0.000 0.220 241 P C -0.699 176.458 177.300 -0.238 0.000 1.806 241 P CA 0.019 62.941 63.100 -0.296 0.000 0.976 241 P CB -0.459 30.858 31.700 -0.638 0.000 1.952 242 I N -2.740 117.752 120.570 -0.131 0.000 2.957 242 I HA 0.639 4.809 4.170 -0.001 0.000 0.310 242 I C -0.724 175.347 176.117 -0.077 0.000 1.063 242 I CA -1.203 60.049 61.300 -0.080 0.000 1.033 242 I CB 2.205 40.176 38.000 -0.048 0.000 1.230 242 I HN -0.208 nan 8.210 nan 0.000 0.447 243 Q N 1.978 121.730 119.800 -0.079 0.000 2.397 243 Q HA 0.495 4.834 4.340 -0.001 0.000 0.275 243 Q C -1.454 174.346 176.000 -0.333 0.000 1.090 243 Q CA -0.781 54.911 55.803 -0.185 0.000 0.809 243 Q CB 2.516 31.169 28.738 -0.142 0.000 1.362 243 Q HN 0.785 nan 8.270 nan 0.000 0.431 244 S N 1.818 117.212 115.700 -0.510 0.000 2.456 244 S HA 0.547 5.016 4.470 -0.001 0.000 0.316 244 S C -0.815 173.333 174.600 -0.755 0.000 1.089 244 S CA -0.605 57.230 58.200 -0.609 0.000 1.101 244 S CB 0.550 63.221 63.200 -0.881 0.000 0.995 244 S HN 0.341 nan 8.310 nan 0.000 0.468 245 H N 1.828 120.715 119.070 -0.306 0.000 2.747 245 H HA 0.428 4.983 4.556 -0.001 0.000 0.371 245 H C -2.810 172.356 175.328 -0.269 0.000 1.161 245 H CA -2.125 53.750 56.048 -0.289 0.000 1.167 245 H CB 1.550 31.152 29.762 -0.266 0.000 1.732 245 H HN 0.261 nan 8.280 nan 0.000 0.544 246 P HA 0.064 nan 4.420 nan 0.000 0.271 246 P C -0.653 176.580 177.300 -0.113 0.000 1.216 246 P CA -0.321 62.711 63.100 -0.114 0.000 0.776 246 P CB 0.667 32.296 31.700 -0.119 0.000 0.881 247 L N 3.040 124.219 121.223 -0.073 0.000 2.385 247 L HA 0.396 4.736 4.340 -0.001 0.000 0.273 247 L C -0.678 176.137 176.870 -0.092 0.000 0.990 247 L CA -0.328 54.467 54.840 -0.076 0.000 0.821 247 L CB 1.763 43.803 42.059 -0.032 0.000 1.279 247 L HN 0.313 nan 8.230 nan 0.000 0.412 248 Q N 2.913 122.623 119.800 -0.151 0.000 2.226 248 Q HA 0.915 5.255 4.340 -0.001 0.000 0.256 248 Q C -1.044 174.726 176.000 -0.383 0.000 0.962 248 Q CA -0.767 54.883 55.803 -0.254 0.000 0.887 248 Q CB 2.229 30.835 28.738 -0.219 0.000 1.282 248 Q HN 0.859 nan 8.270 nan 0.000 0.449 249 A N 1.133 123.521 122.820 -0.721 0.000 2.583 249 A HA 0.855 5.174 4.320 -0.001 0.000 0.289 249 A C -1.833 175.029 177.584 -1.202 0.000 1.151 249 A CA -0.607 50.895 52.037 -0.891 0.000 0.695 249 A CB 1.293 19.799 19.000 -0.823 0.000 1.290 249 A HN 0.580 nan 8.150 nan 0.000 0.419 250 L N -1.878 118.821 121.223 -0.873 0.000 2.671 250 L HA 0.943 5.283 4.340 -0.001 0.000 0.259 250 L C -0.763 176.052 176.870 -0.091 0.000 1.021 250 L CA -0.847 53.721 54.840 -0.453 0.000 0.871 250 L CB 1.494 43.418 42.059 -0.226 0.000 1.472 250 L HN 1.389 nan 8.230 nan 0.000 0.410 251 V N -1.801 118.210 119.914 0.162 0.000 3.001 251 V HA 0.961 5.080 4.120 -0.001 0.000 0.314 251 V C 0.284 176.437 176.094 0.099 0.000 1.099 251 V CA 0.184 62.581 62.300 0.161 0.000 0.989 251 V CB 1.242 33.218 31.823 0.256 0.000 1.040 251 V HN 1.297 nan 8.190 nan 0.000 0.434 252 S N 1.428 117.165 115.700 0.061 0.000 2.694 252 S HA 0.521 4.991 4.470 -0.001 0.000 0.278 252 S C 0.181 174.830 174.600 0.081 0.000 1.152 252 S CA -0.208 58.051 58.200 0.098 0.000 1.010 252 S CB 0.948 64.227 63.200 0.130 0.000 1.104 252 S HN 1.225 nan 8.310 nan 0.000 0.547 253 E N 0.299 120.535 120.200 0.059 0.000 2.405 253 E HA 0.228 4.577 4.350 -0.001 0.000 0.253 253 E C -0.475 175.945 176.600 -0.301 0.000 1.257 253 E CA -0.614 55.713 56.400 -0.122 0.000 0.960 253 E CB 0.126 29.727 29.700 -0.164 0.000 1.077 253 E HN 0.658 nan 8.360 nan 0.000 0.512 254 L N 1.112 122.114 121.223 -0.368 0.000 2.360 254 L HA 0.262 4.602 4.340 -0.001 0.000 0.276 254 L C -0.390 176.116 176.870 -0.606 0.000 1.121 254 L CA -0.083 54.561 54.840 -0.326 0.000 0.845 254 L CB -0.252 41.690 42.059 -0.195 0.000 1.143 254 L HN 0.380 nan 8.230 nan 0.000 0.452 255 F N 0.607 120.544 119.950 -0.020 0.000 2.577 255 F HA 0.363 4.890 4.527 -0.001 0.000 0.318 255 F C 0.602 176.395 175.800 -0.013 0.000 1.065 255 F CA -0.928 57.066 58.000 -0.009 0.000 0.929 255 F CB 1.331 40.326 39.000 -0.007 0.000 1.237 255 F HN 0.415 nan 8.300 nan 0.000 0.468 256 E N 1.922 122.246 120.200 0.207 0.000 2.436 256 E HA 0.060 4.410 4.350 -0.001 0.000 0.262 256 E C -2.302 174.372 176.600 0.123 0.000 1.063 256 E CA -1.384 55.086 56.400 0.116 0.000 0.944 256 E CB 0.019 29.781 29.700 0.103 0.000 0.950 256 E HN 0.147 nan 8.360 nan 0.000 0.444 257 P HA -0.091 nan 4.420 nan 0.000 0.261 257 P C 0.165 177.524 177.300 0.097 0.000 1.203 257 P CA 0.449 63.596 63.100 0.078 0.000 0.767 257 P CB 0.369 32.101 31.700 0.052 0.000 0.785 258 V N 0.113 120.107 119.914 0.133 0.000 3.426 258 V HA 0.268 4.388 4.120 -0.001 0.000 0.271 258 V C 0.143 176.362 176.094 0.210 0.000 1.530 258 V CA 0.412 62.798 62.300 0.143 0.000 1.021 258 V CB -0.327 31.575 31.823 0.131 0.000 0.824 258 V HN 0.421 nan 8.190 nan 0.000 0.432 259 H N 3.281 122.408 119.070 0.094 0.000 2.866 259 H HA 0.609 5.165 4.556 -0.001 0.000 0.287 259 H C -2.205 173.170 175.328 0.077 0.000 1.106 259 H CA -2.026 54.082 56.048 0.100 0.000 1.396 259 H CB 2.197 32.043 29.762 0.139 0.000 1.469 259 H HN 0.150 nan 8.280 nan 0.000 0.500 260 P HA 0.056 nan 4.420 nan 0.000 0.240 260 P C 0.359 177.605 177.300 -0.090 0.000 1.190 260 P CA 0.372 63.462 63.100 -0.016 0.000 0.781 260 P CB 1.081 32.805 31.700 0.040 0.000 0.931 261 T N -1.223 113.210 114.554 -0.202 0.000 2.669 261 T HA 0.436 4.785 4.350 -0.001 0.000 0.283 261 T C -1.263 173.298 174.700 -0.233 0.000 1.019 261 T CA -0.588 61.446 62.100 -0.109 0.000 1.039 261 T CB 1.298 70.226 68.868 0.099 0.000 1.374 261 T HN -0.354 nan 8.240 nan 0.000 0.523 262 V N 2.179 122.092 119.914 -0.001 0.000 2.439 262 V HA 0.619 4.739 4.120 -0.001 0.000 0.282 262 V C -0.312 175.926 176.094 0.240 0.000 1.039 262 V CA -0.541 61.812 62.300 0.089 0.000 0.913 262 V CB 1.258 33.130 31.823 0.081 0.000 0.983 262 V HN 0.637 nan 8.190 nan 0.000 0.460 263 V N 6.480 126.622 119.914 0.380 0.000 2.495 263 V HA 0.588 4.708 4.120 -0.001 0.000 0.298 263 V C -0.147 176.163 176.094 0.361 0.000 1.031 263 V CA -0.404 62.136 62.300 0.401 0.000 0.871 263 V CB 1.742 33.921 31.823 0.593 0.000 0.988 263 V HN 0.864 nan 8.190 nan 0.000 0.432 264 M N 3.471 123.246 119.600 0.292 0.000 2.457 264 M HA 0.605 5.085 4.480 -0.001 0.000 0.300 264 M C -0.682 175.790 176.300 0.286 0.000 1.141 264 M CA -0.403 55.079 55.300 0.304 0.000 0.901 264 M CB 2.379 35.119 32.600 0.233 0.000 1.687 264 M HN 0.551 nan 8.290 nan 0.000 0.449 265 S N 0.708 116.607 115.700 0.332 0.000 2.677 265 S HA 0.415 4.884 4.470 -0.001 0.000 0.283 265 S C -0.157 174.691 174.600 0.413 0.000 1.159 265 S CA -0.650 57.761 58.200 0.351 0.000 1.001 265 S CB 0.943 64.356 63.200 0.355 0.000 1.032 265 S HN 0.785 nan 8.310 nan 0.000 0.487 266 N N 2.501 121.396 118.700 0.324 0.000 2.250 266 N HA -0.005 4.734 4.740 -0.001 0.000 0.181 266 N C 1.346 176.915 175.510 0.098 0.000 1.017 266 N CA 0.981 54.146 53.050 0.191 0.000 0.866 266 N CB -0.347 38.202 38.487 0.103 0.000 0.985 266 N HN 0.756 nan 8.380 nan 0.000 0.429 267 H N -0.251 118.822 119.070 0.004 0.000 2.403 267 H HA 0.205 4.760 4.556 -0.001 0.000 0.298 267 H C 0.039 175.225 175.328 -0.236 0.000 1.059 267 H CA 0.651 56.593 56.048 -0.177 0.000 1.363 267 H CB 0.529 30.148 29.762 -0.238 0.000 1.410 267 H HN 0.038 nan 8.280 nan 0.000 0.528 268 I N 1.917 122.376 120.570 -0.186 0.000 2.460 268 I HA 0.034 4.204 4.170 -0.001 0.000 0.277 268 I C -0.254 175.891 176.117 0.046 0.000 1.057 268 I CA -0.195 61.031 61.300 -0.123 0.000 1.179 268 I CB 0.908 38.771 38.000 -0.228 0.000 1.329 268 I HN 0.196 nan 8.210 nan 0.000 0.478 269 H N 6.382 125.424 119.070 -0.046 0.000 2.934 269 H HA 0.495 5.051 4.556 -0.001 0.000 0.273 269 H C -1.218 174.103 175.328 -0.012 0.000 1.121 269 H CA -0.027 56.024 56.048 0.004 0.000 1.451 269 H CB 1.188 30.952 29.762 0.002 0.000 1.469 269 H HN 0.374 nan 8.280 nan 0.000 0.476 270 V N 6.603 126.409 119.914 -0.181 0.000 3.225 270 V HA 0.333 4.453 4.120 -0.001 0.000 0.293 270 V C -2.030 174.008 176.094 -0.092 0.000 1.405 270 V CA -0.648 61.472 62.300 -0.300 0.000 1.038 270 V CB 2.419 34.188 31.823 -0.090 0.000 1.123 270 V HN 0.752 nan 8.190 nan 0.000 0.447 271 Y N 2.971 123.252 120.300 -0.032 0.000 2.504 271 Y HA 0.918 5.467 4.550 -0.001 0.000 0.344 271 Y C -0.888 175.052 175.900 0.066 0.000 1.023 271 Y CA -1.274 56.863 58.100 0.061 0.000 1.020 271 Y CB 1.888 40.378 38.460 0.050 0.000 1.282 271 Y HN 0.674 nan 8.280 nan 0.000 0.454 272 V N 2.319 122.399 119.914 0.276 0.000 3.000 272 V HA 0.825 4.944 4.120 -0.001 0.000 0.300 272 V C -1.366 174.897 176.094 0.282 0.000 1.251 272 V CA 0.040 62.449 62.300 0.182 0.000 0.972 272 V CB 2.259 34.107 31.823 0.041 0.000 1.065 272 V HN 1.348 nan 8.190 nan 0.000 0.431 273 S N 4.527 120.325 115.700 0.163 0.000 2.627 273 S HA 0.689 5.158 4.470 -0.001 0.000 0.283 273 S C -1.042 173.596 174.600 0.064 0.000 1.127 273 S CA -0.751 57.474 58.200 0.042 0.000 0.863 273 S CB 2.032 65.229 63.200 -0.005 0.000 1.121 273 S HN 1.043 nan 8.310 nan 0.000 0.479 274 Q N 0.940 120.739 119.800 -0.002 0.000 2.347 274 Q HA 0.641 4.980 4.340 -0.001 0.000 0.262 274 Q C -0.142 175.863 176.000 0.008 0.000 0.980 274 Q CA -0.824 54.996 55.803 0.028 0.000 0.867 274 Q CB 1.299 30.082 28.738 0.076 0.000 1.242 274 Q HN 0.988 nan 8.270 nan 0.000 0.453 275 A N 3.033 125.864 122.820 0.018 0.000 2.448 275 A HA -0.049 4.270 4.320 -0.001 0.000 0.239 275 A C 0.784 178.397 177.584 0.048 0.000 1.080 275 A CA 0.060 52.115 52.037 0.030 0.000 0.779 275 A CB 0.146 19.157 19.000 0.019 0.000 1.026 275 A HN 1.078 nan 8.150 nan 0.000 0.499 276 H N 0.591 119.658 119.070 -0.006 0.000 2.422 276 H HA -0.127 4.429 4.556 -0.001 0.000 0.298 276 H C 1.779 177.112 175.328 0.009 0.000 1.098 276 H CA 2.248 58.295 56.048 -0.000 0.000 1.315 276 H CB 0.169 29.928 29.762 -0.004 0.000 1.382 276 H HN 0.797 nan 8.280 nan 0.000 0.523 277 K N -0.296 120.081 120.400 -0.040 0.000 2.209 277 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 277 K C 1.142 177.681 176.600 -0.101 0.000 1.048 277 K CA 1.241 57.482 56.287 -0.077 0.000 0.940 277 K CB 0.100 32.605 32.500 0.009 0.000 0.729 277 K HN 0.534 nan 8.250 nan 0.000 0.451 278 G N 0.910 109.672 108.800 -0.063 0.000 2.227 278 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.168 278 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.168 278 G C -0.436 174.480 174.900 0.026 0.000 1.006 278 G CA 0.098 45.181 45.100 -0.028 0.000 0.684 278 G HN 0.453 nan 8.290 nan 0.000 0.489 279 E N 1.883 122.091 120.200 0.015 0.000 2.277 279 E HA 0.556 4.906 4.350 -0.001 0.000 0.274 279 E C 0.075 176.691 176.600 0.026 0.000 1.022 279 E CA -0.750 55.671 56.400 0.036 0.000 0.853 279 E CB 1.301 31.017 29.700 0.027 0.000 1.086 279 E HN 0.346 nan 8.360 nan 0.000 0.397 280 L N 1.790 123.005 121.223 -0.012 0.000 2.397 280 L HA 0.248 4.588 4.340 -0.001 0.000 0.271 280 L C -0.186 176.662 176.870 -0.037 0.000 1.148 280 L CA -0.726 54.051 54.840 -0.105 0.000 0.825 280 L CB 1.000 42.842 42.059 -0.362 0.000 1.117 280 L HN 0.324 nan 8.230 nan 0.000 0.456 281 V N 4.788 124.696 119.914 -0.010 0.000 2.483 281 V HA 0.520 4.639 4.120 -0.001 0.000 0.297 281 V C -0.209 175.891 176.094 0.009 0.000 1.027 281 V CA -0.380 61.947 62.300 0.045 0.000 0.855 281 V CB 1.714 33.588 31.823 0.085 0.000 0.995 281 V HN 0.775 nan 8.190 nan 0.000 0.424 282 M N 3.849 123.412 119.600 -0.062 0.000 2.484 282 M HA 0.851 5.330 4.480 -0.001 0.000 0.289 282 M C -0.401 175.723 176.300 -0.294 0.000 1.206 282 M CA -0.176 55.026 55.300 -0.163 0.000 0.892 282 M CB 2.516 34.995 32.600 -0.201 0.000 1.712 282 M HN 0.806 nan 8.290 nan 0.000 0.462 283 G N 1.296 109.748 108.800 -0.580 0.000 2.687 283 G HA2 0.909 4.868 3.960 -0.001 0.000 0.291 283 G HA3 0.909 4.868 3.960 -0.001 0.000 0.291 283 G C -1.841 172.240 174.900 -1.364 0.000 1.420 283 G CA -0.061 44.601 45.100 -0.729 0.000 0.796 283 G HN 1.049 nan 8.290 nan 0.000 0.485 284 A N -1.433 120.911 122.820 -0.794 0.000 4.258 284 A HA 0.921 5.241 4.320 -0.001 0.000 0.158 284 A C 0.706 178.240 177.584 -0.083 0.000 0.780 284 A CA 0.433 52.047 52.037 -0.704 0.000 1.200 284 A CB -0.003 18.679 19.000 -0.529 0.000 2.104 284 A HN 2.050 nan 8.150 nan 0.000 0.922 285 G N -0.398 108.451 108.800 0.082 0.000 2.606 285 G HA2 0.472 4.432 3.960 -0.001 0.000 0.252 285 G HA3 0.472 4.432 3.960 -0.001 0.000 0.252 285 G C -0.137 174.772 174.900 0.015 0.000 1.206 285 G CA -0.124 45.096 45.100 0.199 0.000 0.861 285 G HN 0.577 nan 8.290 nan 0.000 0.561 286 I N -0.187 120.354 120.570 -0.047 0.000 2.779 286 I HA 0.055 4.225 4.170 -0.001 0.000 0.285 286 I C 0.051 176.049 176.117 -0.198 0.000 1.134 286 I CA 0.061 61.257 61.300 -0.173 0.000 1.398 286 I CB 0.898 38.695 38.000 -0.338 0.000 1.404 286 I HN 0.378 nan 8.210 nan 0.000 0.587 287 D N 2.783 123.022 120.400 -0.269 0.000 2.312 287 D HA 0.119 4.758 4.640 -0.001 0.000 0.252 287 D C 0.829 176.836 176.300 -0.489 0.000 1.150 287 D CA 0.255 54.029 54.000 -0.377 0.000 0.870 287 D CB 0.926 41.381 40.800 -0.574 0.000 1.153 287 D HN 0.519 nan 8.370 nan 0.000 0.457 288 S N 1.812 117.329 115.700 -0.304 0.000 2.522 288 S HA -0.073 4.397 4.470 -0.001 0.000 0.227 288 S C 0.589 175.172 174.600 -0.030 0.000 0.986 288 S CA -0.014 58.045 58.200 -0.235 0.000 0.929 288 S CB -0.500 62.659 63.200 -0.068 0.000 0.769 288 S HN 0.538 nan 8.310 nan 0.000 0.529 289 Y N 0.969 121.357 120.300 0.146 0.000 2.326 289 Y HA 0.676 5.226 4.550 -0.001 0.000 0.324 289 Y C -0.014 176.019 175.900 0.221 0.000 1.291 289 Y CA -1.962 56.239 58.100 0.168 0.000 1.348 289 Y CB -0.177 38.341 38.460 0.097 0.000 1.294 289 Y HN -0.193 nan 8.280 nan 0.000 0.525 290 N N 0.608 119.444 118.700 0.226 0.000 2.492 290 N HA 0.468 5.208 4.740 -0.001 0.000 0.262 290 N C -0.327 175.251 175.510 0.113 0.000 1.202 290 N CA 0.505 53.541 53.050 -0.023 0.000 0.926 290 N CB 1.078 39.550 38.487 -0.024 0.000 1.078 290 N HN 1.013 nan 8.380 nan 0.000 0.454 291 G N 0.680 109.430 108.800 -0.083 0.000 2.750 291 G HA2 0.346 4.306 3.960 -0.001 0.000 0.298 291 G HA3 0.346 4.306 3.960 -0.001 0.000 0.298 291 G C -1.162 173.665 174.900 -0.122 0.000 1.412 291 G CA -0.506 44.628 45.100 0.056 0.000 1.078 291 G HN 0.543 nan 8.290 nan 0.000 0.573 292 Y N 1.473 121.772 120.300 -0.002 0.000 2.636 292 Y HA 0.281 4.830 4.550 -0.001 0.000 0.260 292 Y C 2.107 178.023 175.900 0.026 0.000 1.177 292 Y CA 0.209 58.287 58.100 -0.036 0.000 1.209 292 Y CB 1.643 40.061 38.460 -0.069 0.000 1.166 292 Y HN 0.673 nan 8.280 nan 0.000 0.531 293 G N -0.617 108.289 108.800 0.177 0.000 2.813 293 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.209 293 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.209 293 G C 0.617 175.597 174.900 0.134 0.000 1.150 293 G CA 0.028 45.221 45.100 0.154 0.000 0.785 293 G HN 0.417 nan 8.290 nan 0.000 0.535 294 Q N -0.847 119.020 119.800 0.112 0.000 2.475 294 Q HA -0.220 4.120 4.340 -0.001 0.000 0.280 294 Q C 0.217 176.293 176.000 0.126 0.000 1.234 294 Q CA 1.271 57.144 55.803 0.117 0.000 0.873 294 Q CB -1.900 26.925 28.738 0.145 0.000 1.256 294 Q HN 0.898 nan 8.270 nan 0.000 0.475 295 R N -2.449 118.114 120.500 0.104 0.000 2.712 295 R HA 0.829 5.168 4.340 -0.001 0.000 0.272 295 R C -0.542 175.817 176.300 0.099 0.000 1.032 295 R CA -0.418 55.743 56.100 0.102 0.000 0.874 295 R CB 1.149 31.520 30.300 0.118 0.000 1.256 295 R HN 0.098 nan 8.270 nan 0.000 0.468 296 G N -0.222 108.629 108.800 0.086 0.000 2.682 296 G HA2 0.624 4.584 3.960 -0.001 0.000 0.303 296 G HA3 0.624 4.584 3.960 -0.001 0.000 0.303 296 G C -1.527 173.417 174.900 0.073 0.000 1.341 296 G CA -0.543 44.621 45.100 0.107 0.000 0.784 296 G HN 0.720 nan 8.290 nan 0.000 0.497 297 A N -0.719 122.115 122.820 0.023 0.000 2.371 297 A HA 0.549 4.869 4.320 -0.001 0.000 0.257 297 A C 0.596 178.102 177.584 -0.130 0.000 1.089 297 A CA -0.283 51.728 52.037 -0.043 0.000 0.794 297 A CB 0.380 19.312 19.000 -0.113 0.000 1.029 297 A HN 1.099 nan 8.150 nan 0.000 0.488 298 F N 1.579 121.457 119.950 -0.120 0.000 2.502 298 F HA -0.116 4.411 4.527 -0.001 0.000 0.298 298 F C 2.042 177.792 175.800 -0.084 0.000 1.111 298 F CA 2.193 60.144 58.000 -0.081 0.000 1.445 298 F CB -0.346 38.650 39.000 -0.008 0.000 1.081 298 F HN 0.886 nan 8.300 nan 0.000 0.558 299 H N -2.556 116.503 119.070 -0.018 0.000 2.491 299 H HA -0.047 4.509 4.556 -0.001 0.000 0.290 299 H C 1.980 177.213 175.328 -0.159 0.000 1.050 299 H CA 1.432 57.429 56.048 -0.085 0.000 1.309 299 H CB -1.367 28.400 29.762 0.007 0.000 1.392 299 H HN 0.163 nan 8.280 nan 0.000 0.554 300 V N 1.370 121.034 119.914 -0.416 0.000 2.343 300 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 300 V C 2.394 178.306 176.094 -0.305 0.000 1.051 300 V CA 1.585 63.725 62.300 -0.267 0.000 1.036 300 V CB -0.409 31.245 31.823 -0.282 0.000 0.654 300 V HN 0.437 nan 8.190 nan 0.000 0.451 301 I N 0.138 120.422 120.570 -0.477 0.000 2.179 301 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 301 I C 2.516 178.334 176.117 -0.498 0.000 1.088 301 I CA 1.678 62.638 61.300 -0.566 0.000 1.357 301 I CB -1.362 36.099 38.000 -0.898 0.000 1.051 301 I HN 0.452 nan 8.210 nan 0.000 0.409 302 E N 0.860 120.723 120.200 -0.562 0.000 2.118 302 E HA -0.247 4.102 4.350 -0.001 0.000 0.195 302 E C 2.063 178.580 176.600 -0.139 0.000 0.992 302 E CA 1.387 57.623 56.400 -0.274 0.000 0.804 302 E CB -0.128 29.486 29.700 -0.143 0.000 0.741 302 E HN 0.565 nan 8.360 nan 0.000 0.458 303 E N 0.700 120.831 120.200 -0.115 0.000 2.072 303 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 303 E C 2.263 178.818 176.600 -0.075 0.000 0.985 303 E CA 1.352 57.718 56.400 -0.057 0.000 0.801 303 E CB -0.059 29.633 29.700 -0.015 0.000 0.750 303 E HN 0.360 nan 8.360 nan 0.000 0.452 304 Q N 0.154 119.877 119.800 -0.130 0.000 2.230 304 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 304 Q C 1.993 177.936 176.000 -0.094 0.000 0.963 304 Q CA 0.824 56.544 55.803 -0.138 0.000 0.866 304 Q CB -0.058 28.542 28.738 -0.231 0.000 0.931 304 Q HN 0.207 nan 8.270 nan 0.000 0.452 305 M N 1.207 120.746 119.600 -0.101 0.000 2.086 305 M HA -0.093 4.387 4.480 -0.001 0.000 0.261 305 M C 2.411 178.707 176.300 -0.006 0.000 1.067 305 M CA 1.697 56.969 55.300 -0.047 0.000 1.116 305 M CB -1.146 31.421 32.600 -0.055 0.000 1.348 305 M HN 0.439 nan 8.290 nan 0.000 0.407 306 A N 0.481 123.292 122.820 -0.017 0.000 1.883 306 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 306 A C 2.455 180.044 177.584 0.009 0.000 1.186 306 A CA 2.508 54.544 52.037 -0.001 0.000 0.624 306 A CB -1.029 17.967 19.000 -0.006 0.000 0.822 306 A HN 0.502 nan 8.150 nan 0.000 0.444 307 A N -0.329 122.494 122.820 0.005 0.000 1.877 307 A HA 0.147 4.466 4.320 -0.001 0.000 0.216 307 A C 2.531 180.153 177.584 0.064 0.000 1.186 307 A CA 2.271 54.318 52.037 0.018 0.000 0.620 307 A CB -1.064 17.938 19.000 0.004 0.000 0.822 307 A HN 1.117 nan 8.150 nan 0.000 0.443 308 A N -0.687 122.198 122.820 0.108 0.000 1.898 308 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 308 A C 2.190 179.933 177.584 0.265 0.000 1.181 308 A CA 1.811 54.011 52.037 0.272 0.000 0.620 308 A CB -0.833 18.309 19.000 0.236 0.000 0.819 308 A HN 0.424 nan 8.150 nan 0.000 0.442 309 V N 0.105 120.101 119.914 0.135 0.000 2.548 309 V HA -0.140 3.979 4.120 -0.001 0.000 0.249 309 V C 2.451 178.553 176.094 0.014 0.000 1.055 309 V CA 1.742 64.094 62.300 0.086 0.000 1.065 309 V CB -0.643 31.212 31.823 0.054 0.000 0.681 309 V HN 0.478 nan 8.190 nan 0.000 0.462 310 E N 0.112 120.311 120.200 -0.002 0.000 2.047 310 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 310 E C 2.182 178.714 176.600 -0.113 0.000 0.987 310 E CA 1.023 57.396 56.400 -0.045 0.000 0.799 310 E CB -0.253 29.429 29.700 -0.030 0.000 0.752 310 E HN 0.338 nan 8.360 nan 0.000 0.449 311 L N -0.378 120.746 121.223 -0.166 0.000 2.056 311 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 311 L C 0.796 177.222 176.870 -0.739 0.000 1.078 311 L CA 1.339 55.912 54.840 -0.445 0.000 0.749 311 L CB -0.424 41.293 42.059 -0.570 0.000 0.901 311 L HN -0.008 nan 8.230 nan 0.000 0.433 312 F N -1.041 118.735 119.950 -0.290 0.000 2.453 312 F HA 0.343 4.869 4.527 -0.001 0.000 0.358 312 F C -1.527 174.027 175.800 -0.411 0.000 1.129 312 F CA -1.836 55.834 58.000 -0.550 0.000 1.200 312 F CB 0.482 38.692 39.000 -1.316 0.000 1.431 312 F HN -0.107 nan 8.300 nan 0.000 0.503 313 P HA -0.230 nan 4.420 nan 0.000 0.217 313 P C 2.008 179.261 177.300 -0.079 0.000 1.148 313 P CA 1.382 64.429 63.100 -0.089 0.000 0.834 313 P CB 0.384 32.031 31.700 -0.088 0.000 0.783 314 I N -2.134 118.354 120.570 -0.137 0.000 2.614 314 I HA -0.182 3.987 4.170 -0.001 0.000 0.258 314 I C 1.030 177.166 176.117 0.032 0.000 1.189 314 I CA 0.991 62.239 61.300 -0.087 0.000 1.462 314 I CB -0.110 37.826 38.000 -0.106 0.000 1.092 314 I HN -0.173 nan 8.210 nan 0.000 0.442 315 F N 1.139 121.023 119.950 -0.109 0.000 2.802 315 F HA 0.105 4.631 4.527 -0.001 0.000 0.300 315 F C 2.456 178.161 175.800 -0.158 0.000 1.168 315 F CA 0.202 58.096 58.000 -0.176 0.000 1.433 315 F CB -1.689 37.224 39.000 -0.145 0.000 1.115 315 F HN 0.097 nan 8.300 nan 0.000 0.582 316 A N 0.800 123.653 122.820 0.055 0.000 1.903 316 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 316 A C 2.093 179.640 177.584 -0.061 0.000 1.191 316 A CA 1.557 53.596 52.037 0.003 0.000 0.638 316 A CB -0.484 18.512 19.000 -0.007 0.000 0.823 316 A HN 0.352 nan 8.150 nan 0.000 0.451 317 R N -0.840 119.586 120.500 -0.123 0.000 2.633 317 R HA 0.445 4.784 4.340 -0.001 0.000 0.348 317 R C 0.110 176.119 176.300 -0.485 0.000 1.100 317 R CA 0.188 56.139 56.100 -0.248 0.000 1.068 317 R CB 0.277 30.510 30.300 -0.111 0.000 1.351 317 R HN 0.439 nan 8.270 nan 0.000 0.575 318 A N 0.908 123.482 122.820 -0.410 0.000 2.445 318 A HA 0.193 4.513 4.320 -0.001 0.000 0.242 318 A C -0.593 176.753 177.584 -0.396 0.000 1.075 318 A CA 0.006 51.810 52.037 -0.388 0.000 0.777 318 A CB 0.092 18.859 19.000 -0.389 0.000 1.013 318 A HN 0.385 nan 8.150 nan 0.000 0.493 319 H N -0.181 118.999 119.070 0.182 0.000 2.492 319 H HA 0.450 5.005 4.556 -0.001 0.000 0.345 319 H C -0.337 175.045 175.328 0.090 0.000 1.136 319 H CA -0.863 55.255 56.048 0.117 0.000 1.202 319 H CB 1.304 31.135 29.762 0.115 0.000 1.524 319 H HN 0.357 nan 8.280 nan 0.000 0.506 320 V N 3.508 123.529 119.914 0.177 0.000 2.529 320 V HA -0.094 4.025 4.120 -0.001 0.000 0.292 320 V C 0.813 176.997 176.094 0.150 0.000 1.028 320 V CA 0.282 62.663 62.300 0.134 0.000 1.074 320 V CB 0.595 32.501 31.823 0.137 0.000 0.958 320 V HN 0.648 nan 8.190 nan 0.000 0.481 321 L N 5.055 126.358 121.223 0.133 0.000 2.316 321 L HA 0.428 4.768 4.340 -0.001 0.000 0.207 321 L C 0.916 177.860 176.870 0.124 0.000 1.070 321 L CA 1.145 56.053 54.840 0.114 0.000 0.820 321 L CB 0.029 42.144 42.059 0.094 0.000 0.992 321 L HN 0.696 nan 8.230 nan 0.000 0.466 322 R N -0.795 119.805 120.500 0.168 0.000 2.579 322 R HA 0.444 4.784 4.340 -0.001 0.000 0.260 322 R C -1.412 175.056 176.300 0.281 0.000 1.103 322 R CA 0.192 56.426 56.100 0.224 0.000 0.942 322 R CB 1.202 31.652 30.300 0.250 0.000 1.251 322 R HN 0.197 nan 8.270 nan 0.000 0.450 323 T N -0.041 114.665 114.554 0.252 0.000 2.924 323 T HA 0.842 5.191 4.350 -0.001 0.000 0.291 323 T C -0.712 174.172 174.700 0.306 0.000 1.045 323 T CA -0.620 61.561 62.100 0.135 0.000 1.015 323 T CB 1.379 70.285 68.868 0.064 0.000 1.103 323 T HN 0.693 nan 8.240 nan 0.000 0.496 324 W N -0.026 121.309 121.300 0.060 0.000 2.962 324 W HA 0.850 5.509 4.660 -0.001 0.000 0.405 324 W C -0.689 175.859 176.519 0.048 0.000 1.121 324 W CA -1.015 56.367 57.345 0.061 0.000 1.164 324 W CB 0.602 30.103 29.460 0.068 0.000 1.489 324 W HN 1.021 nan 8.180 nan 0.000 0.599 325 G N -0.685 108.285 108.800 0.284 0.000 2.687 325 G HA2 0.661 4.620 3.960 -0.001 0.000 0.291 325 G HA3 0.661 4.620 3.960 -0.001 0.000 0.291 325 G C -1.312 173.747 174.900 0.264 0.000 1.420 325 G CA -0.203 44.978 45.100 0.134 0.000 0.796 325 G HN 1.275 nan 8.290 nan 0.000 0.485 326 G N -1.591 107.293 108.800 0.140 0.000 3.086 326 G HA2 0.622 4.581 3.960 -0.001 0.000 0.282 326 G HA3 0.622 4.581 3.960 -0.001 0.000 0.282 326 G C -1.427 173.485 174.900 0.019 0.000 1.343 326 G CA -0.790 44.372 45.100 0.104 0.000 0.895 326 G HN 0.716 nan 8.290 nan 0.000 0.557 327 I N 1.419 121.975 120.570 -0.023 0.000 2.448 327 I HA 0.344 4.513 4.170 -0.001 0.000 0.281 327 I C -0.211 175.837 176.117 -0.116 0.000 1.027 327 I CA -0.961 60.263 61.300 -0.126 0.000 1.111 327 I CB 1.710 39.585 38.000 -0.209 0.000 1.236 327 I HN 0.330 nan 8.210 nan 0.000 0.452 328 V N 2.429 122.284 119.914 -0.100 0.000 2.427 328 V HA 0.558 4.677 4.120 -0.001 0.000 0.286 328 V C -0.474 175.585 176.094 -0.059 0.000 1.034 328 V CA -0.467 61.807 62.300 -0.043 0.000 0.893 328 V CB 1.633 33.457 31.823 0.001 0.000 0.982 328 V HN 0.708 nan 8.190 nan 0.000 0.452 329 D N 3.182 123.570 120.400 -0.021 0.000 2.427 329 D HA 0.378 5.018 4.640 -0.001 0.000 0.226 329 D C 0.217 176.548 176.300 0.051 0.000 1.076 329 D CA -0.102 53.883 54.000 -0.025 0.000 0.849 329 D CB 1.471 42.263 40.800 -0.014 0.000 1.052 329 D HN 0.799 nan 8.370 nan 0.000 0.515 330 T N -0.598 114.002 114.554 0.078 0.000 2.925 330 T HA 0.664 5.014 4.350 -0.001 0.000 0.285 330 T C 0.482 175.243 174.700 0.102 0.000 1.021 330 T CA -0.703 61.483 62.100 0.143 0.000 1.042 330 T CB 1.690 70.707 68.868 0.248 0.000 1.037 330 T HN 0.436 nan 8.240 nan 0.000 0.481 331 T N 0.004 114.619 114.554 0.102 0.000 2.952 331 T HA 0.405 4.754 4.350 -0.001 0.000 0.286 331 T C 1.652 176.431 174.700 0.132 0.000 1.024 331 T CA -1.181 60.963 62.100 0.073 0.000 1.029 331 T CB 1.052 69.999 68.868 0.131 0.000 1.094 331 T HN 0.504 nan 8.240 nan 0.000 0.515 332 M N 1.379 121.056 119.600 0.129 0.000 2.202 332 M HA -0.054 4.425 4.480 -0.001 0.000 0.262 332 M C 1.248 177.703 176.300 0.259 0.000 1.063 332 M CA 1.636 57.057 55.300 0.201 0.000 1.097 332 M CB -1.077 31.630 32.600 0.178 0.000 1.382 332 M HN 0.836 nan 8.290 nan 0.000 0.413 333 D N -0.530 119.999 120.400 0.215 0.000 2.349 333 D HA 0.287 4.926 4.640 -0.001 0.000 0.214 333 D C 0.801 176.989 176.300 -0.186 0.000 1.063 333 D CA 0.640 54.670 54.000 0.050 0.000 0.847 333 D CB -0.220 40.554 40.800 -0.043 0.000 0.933 333 D HN 0.256 nan 8.370 nan 0.000 0.513 334 A N -0.952 121.738 122.820 -0.217 0.000 2.860 334 A HA -0.171 4.149 4.320 -0.001 0.000 0.267 334 A C 0.424 177.918 177.584 -0.149 0.000 1.421 334 A CA 0.893 52.744 52.037 -0.310 0.000 0.831 334 A CB -2.281 16.222 19.000 -0.829 0.000 1.041 334 A HN 0.294 nan 8.150 nan 0.000 0.623 335 S N 0.761 116.402 115.700 -0.098 0.000 2.532 335 S HA 0.767 5.237 4.470 -0.001 0.000 0.301 335 S C -2.164 172.302 174.600 -0.222 0.000 1.083 335 S CA -0.931 57.188 58.200 -0.135 0.000 1.025 335 S CB 2.077 65.288 63.200 0.019 0.000 1.056 335 S HN 0.444 nan 8.310 nan 0.000 0.494 336 P HA 0.389 nan 4.420 nan 0.000 0.275 336 P C -1.031 176.050 177.300 -0.364 0.000 1.266 336 P CA -0.412 62.214 63.100 -0.790 0.000 0.793 336 P CB 0.560 31.013 31.700 -2.079 0.000 1.074 337 I N 0.747 121.181 120.570 -0.227 0.000 2.439 337 I HA 0.324 4.493 4.170 -0.001 0.000 0.283 337 I C -0.404 175.726 176.117 0.020 0.000 1.023 337 I CA -0.524 60.779 61.300 0.006 0.000 1.100 337 I CB 0.936 39.004 38.000 0.114 0.000 1.238 337 I HN 0.087 nan 8.210 nan 0.000 0.445 338 I N 5.472 126.071 120.570 0.048 0.000 2.495 338 I HA 0.425 4.595 4.170 -0.001 0.000 0.277 338 I C -0.157 176.028 176.117 0.113 0.000 1.045 338 I CA 0.034 61.395 61.300 0.102 0.000 1.135 338 I CB 1.545 39.597 38.000 0.087 0.000 1.241 338 I HN 0.395 nan 8.210 nan 0.000 0.469 339 S N 4.467 120.244 115.700 0.128 0.000 2.550 339 S HA 0.578 5.047 4.470 -0.001 0.000 0.270 339 S C -0.734 173.940 174.600 0.124 0.000 1.145 339 S CA -0.834 57.431 58.200 0.109 0.000 0.852 339 S CB 1.471 64.723 63.200 0.088 0.000 1.119 339 S HN 0.448 nan 8.310 nan 0.000 0.465 340 K N 1.282 121.748 120.400 0.109 0.000 2.180 340 K HA 0.441 4.760 4.320 -0.001 0.000 0.251 340 K C 0.341 176.859 176.600 -0.136 0.000 1.014 340 K CA -0.097 56.212 56.287 0.036 0.000 0.913 340 K CB 0.600 33.131 32.500 0.052 0.000 1.008 340 K HN 0.744 nan 8.250 nan 0.000 0.490 341 T N -2.341 112.023 114.554 -0.316 0.000 2.888 341 T HA 0.343 4.692 4.350 -0.001 0.000 0.288 341 T C -2.219 172.263 174.700 -0.363 0.000 1.063 341 T CA -1.820 59.988 62.100 -0.486 0.000 1.010 341 T CB 1.440 69.674 68.868 -1.057 0.000 1.214 341 T HN 0.227 nan 8.240 nan 0.000 0.533 342 P HA 0.248 nan 4.420 nan 0.000 0.236 342 P C -0.270 176.915 177.300 -0.192 0.000 1.172 342 P CA 0.565 63.556 63.100 -0.182 0.000 0.759 342 P CB -0.207 31.439 31.700 -0.089 0.000 0.843 343 I N -0.323 120.069 120.570 -0.297 0.000 2.336 343 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 343 I C 0.498 176.452 176.117 -0.271 0.000 0.991 343 I CA -1.216 59.938 61.300 -0.243 0.000 1.227 343 I CB 1.192 39.044 38.000 -0.246 0.000 1.366 343 I HN -0.266 nan 8.210 nan 0.000 0.466 344 Q N 5.996 125.684 119.800 -0.186 0.000 2.300 344 Q HA 0.039 4.378 4.340 -0.001 0.000 0.280 344 Q C 0.236 176.104 176.000 -0.219 0.000 1.033 344 Q CA 0.807 56.504 55.803 -0.177 0.000 0.903 344 Q CB 0.206 28.887 28.738 -0.094 0.000 1.195 344 Q HN 0.573 nan 8.270 nan 0.000 0.386 345 N N 1.502 120.013 118.700 -0.316 0.000 2.878 345 N HA -0.212 4.528 4.740 -0.001 0.000 0.247 345 N C -1.252 173.958 175.510 -0.500 0.000 1.021 345 N CA 0.783 53.651 53.050 -0.303 0.000 0.873 345 N CB -1.383 37.076 38.487 -0.047 0.000 1.128 345 N HN 0.590 nan 8.380 nan 0.000 0.571 346 L N 1.105 121.917 121.223 -0.684 0.000 2.296 346 L HA 0.414 4.753 4.340 -0.001 0.000 0.286 346 L C -0.693 175.696 176.870 -0.803 0.000 1.023 346 L CA -0.674 53.841 54.840 -0.543 0.000 0.812 346 L CB 0.630 42.453 42.059 -0.394 0.000 1.223 346 L HN -0.014 nan 8.230 nan 0.000 0.421 347 Y N 2.951 123.219 120.300 -0.053 0.000 2.524 347 Y HA 0.587 5.137 4.550 -0.001 0.000 0.344 347 Y C -0.208 175.698 175.900 0.010 0.000 1.012 347 Y CA -0.805 57.271 58.100 -0.039 0.000 1.068 347 Y CB 2.202 40.660 38.460 -0.003 0.000 1.249 347 Y HN 0.212 nan 8.280 nan 0.000 0.468 348 V N 2.590 122.607 119.914 0.172 0.000 2.638 348 V HA 0.531 4.650 4.120 -0.001 0.000 0.306 348 V C -1.640 174.573 176.094 0.200 0.000 1.052 348 V CA -0.553 61.862 62.300 0.192 0.000 0.885 348 V CB 1.786 33.750 31.823 0.235 0.000 0.999 348 V HN 0.880 nan 8.190 nan 0.000 0.424 349 N N 5.217 124.049 118.700 0.219 0.000 2.442 349 N HA 0.813 5.552 4.740 -0.001 0.000 0.274 349 N C -0.730 174.953 175.510 0.288 0.000 1.002 349 N CA 0.057 53.269 53.050 0.271 0.000 0.910 349 N CB 1.412 40.074 38.487 0.292 0.000 1.244 349 N HN 1.077 nan 8.380 nan 0.000 0.492 350 C N 0.304 119.769 119.300 0.274 0.000 3.260 350 C HA 0.866 5.325 4.460 -0.001 0.000 0.366 350 C C 1.231 176.305 174.990 0.139 0.000 1.537 350 C CA -0.143 59.018 59.018 0.239 0.000 1.160 350 C CB 0.661 28.494 27.740 0.155 0.000 1.760 350 C HN 1.000 nan 8.230 nan 0.000 0.432 351 G N -0.390 108.474 108.800 0.108 0.000 2.166 351 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.260 351 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.260 351 G C 0.224 175.126 174.900 0.005 0.000 0.986 351 G CA 1.065 46.188 45.100 0.039 0.000 0.683 351 G HN 1.163 nan 8.290 nan 0.000 0.527 352 W N 0.465 121.790 121.300 0.042 0.000 2.595 352 W HA 0.333 4.993 4.660 -0.001 0.000 0.257 352 W C 2.241 178.810 176.519 0.083 0.000 1.267 352 W CA 1.545 58.925 57.345 0.057 0.000 1.300 352 W CB -0.189 29.329 29.460 0.098 0.000 1.120 352 W HN 1.048 nan 8.180 nan 0.000 0.618 353 G N 0.877 109.830 108.800 0.255 0.000 2.629 353 G HA2 -0.502 3.457 3.960 -0.001 0.000 0.313 353 G HA3 -0.502 3.457 3.960 -0.001 0.000 0.313 353 G C 1.074 176.084 174.900 0.184 0.000 1.217 353 G CA 2.265 47.479 45.100 0.190 0.000 0.994 353 G HN 0.345 nan 8.290 nan 0.000 0.549 354 T N -1.503 113.170 114.554 0.199 0.000 3.100 354 T HA 0.455 4.805 4.350 -0.001 0.000 0.253 354 T C 1.715 176.535 174.700 0.200 0.000 1.118 354 T CA 1.355 63.555 62.100 0.165 0.000 1.058 354 T CB 0.417 69.381 68.868 0.161 0.000 0.953 354 T HN 1.796 nan 8.240 nan 0.000 0.515 355 G N -0.102 108.872 108.800 0.290 0.000 3.863 355 G HA2 0.476 4.435 3.960 -0.001 0.000 0.290 355 G HA3 0.476 4.435 3.960 -0.001 0.000 0.290 355 G C 1.054 176.242 174.900 0.480 0.000 1.018 355 G CA 0.011 45.322 45.100 0.352 0.000 0.824 355 G HN 0.471 nan 8.290 nan 0.000 0.507 356 G N 0.335 109.379 108.800 0.407 0.000 2.650 356 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.214 356 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.214 356 G C 1.254 176.261 174.900 0.179 0.000 1.136 356 G CA 0.395 45.637 45.100 0.236 0.000 0.789 356 G HN 0.338 nan 8.290 nan 0.000 0.536 357 F N 2.783 122.808 119.950 0.125 0.000 2.102 357 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 357 F C 2.764 178.741 175.800 0.295 0.000 1.105 357 F CA 1.962 60.062 58.000 0.167 0.000 1.239 357 F CB -0.046 39.049 39.000 0.158 0.000 0.991 357 F HN 0.240 nan 8.300 nan 0.000 0.474 358 K N -0.320 120.218 120.400 0.230 0.000 2.209 358 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 358 K C 2.056 178.854 176.600 0.329 0.000 1.048 358 K CA 1.461 57.888 56.287 0.234 0.000 0.940 358 K CB -1.225 31.431 32.500 0.261 0.000 0.729 358 K HN 0.337 nan 8.250 nan 0.000 0.451 359 G N 0.835 109.701 108.800 0.111 0.000 2.848 359 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.208 359 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.208 359 G C 1.019 175.492 174.900 -0.712 0.000 1.152 359 G CA 0.471 45.342 45.100 -0.383 0.000 0.789 359 G HN 0.298 nan 8.290 nan 0.000 0.531 360 T N 2.156 116.422 114.554 -0.481 0.000 2.652 360 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 360 T C 0.237 174.525 174.700 -0.687 0.000 1.039 360 T CA 1.671 63.400 62.100 -0.618 0.000 1.153 360 T CB -0.779 67.848 68.868 -0.402 0.000 0.863 360 T HN 0.269 nan 8.240 nan 0.000 0.428 361 P HA -0.014 nan 4.420 nan 0.000 0.216 361 P C 1.721 178.759 177.300 -0.435 0.000 1.153 361 P CA 1.189 64.051 63.100 -0.397 0.000 0.848 361 P CB -0.486 30.880 31.700 -0.558 0.000 0.787 362 G N -0.201 108.320 108.800 -0.465 0.000 2.408 362 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 362 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 362 G C 1.632 176.321 174.900 -0.352 0.000 1.150 362 G CA 0.880 45.735 45.100 -0.409 0.000 0.776 362 G HN 0.318 nan 8.290 nan 0.000 0.542 363 A N 0.980 123.478 122.820 -0.536 0.000 1.855 363 A HA 0.184 4.503 4.320 -0.001 0.000 0.215 363 A C 2.721 180.102 177.584 -0.338 0.000 1.191 363 A CA 2.074 53.807 52.037 -0.506 0.000 0.613 363 A CB -1.135 17.035 19.000 -1.384 0.000 0.829 363 A HN 0.496 nan 8.150 nan 0.000 0.442 364 G N -2.011 106.565 108.800 -0.373 0.000 2.422 364 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 364 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 364 G C 1.569 176.449 174.900 -0.033 0.000 1.146 364 G CA 1.233 46.258 45.100 -0.125 0.000 0.769 364 G HN 0.600 nan 8.290 nan 0.000 0.547 365 Y N 2.102 122.115 120.300 -0.479 0.000 2.133 365 Y HA -0.182 4.367 4.550 -0.001 0.000 0.287 365 Y C 3.278 179.011 175.900 -0.277 0.000 1.134 365 Y CA 2.563 60.278 58.100 -0.641 0.000 1.133 365 Y CB -0.233 37.647 38.460 -0.966 0.000 0.987 365 Y HN 0.281 nan 8.280 nan 0.000 0.502 366 T N -1.278 113.261 114.554 -0.024 0.000 2.857 366 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 366 T C 1.758 176.464 174.700 0.010 0.000 1.048 366 T CA 1.230 63.306 62.100 -0.040 0.000 1.139 366 T CB -0.797 68.020 68.868 -0.085 0.000 0.874 366 T HN 0.310 nan 8.240 nan 0.000 0.455 367 L N 1.857 123.073 121.223 -0.010 0.000 2.056 367 L HA 0.295 4.635 4.340 -0.001 0.000 0.207 367 L C 2.897 179.733 176.870 -0.056 0.000 1.078 367 L CA 1.658 56.491 54.840 -0.011 0.000 0.749 367 L CB -1.288 40.776 42.059 0.009 0.000 0.901 367 L HN 0.350 nan 8.230 nan 0.000 0.433 368 A N -1.320 121.486 122.820 -0.022 0.000 1.908 368 A HA -0.318 4.001 4.320 -0.001 0.000 0.218 368 A C 2.415 179.899 177.584 -0.167 0.000 1.181 368 A CA 1.942 53.962 52.037 -0.028 0.000 0.627 368 A CB -1.125 17.955 19.000 0.133 0.000 0.818 368 A HN 0.712 nan 8.150 nan 0.000 0.445 369 H N 0.007 118.990 119.070 -0.144 0.000 2.321 369 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 369 H C 2.060 177.285 175.328 -0.170 0.000 1.087 369 H CA 2.156 58.111 56.048 -0.155 0.000 1.319 369 H CB -0.424 29.360 29.762 0.038 0.000 1.379 369 H HN 0.427 nan 8.280 nan 0.000 0.501 370 T N 1.496 116.074 114.554 0.040 0.000 2.720 370 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 370 T C 2.373 176.807 174.700 -0.444 0.000 1.037 370 T CA 1.577 63.626 62.100 -0.086 0.000 1.144 370 T CB -0.193 68.641 68.868 -0.056 0.000 0.864 370 T HN 0.291 nan 8.240 nan 0.000 0.444 371 I N 1.064 121.279 120.570 -0.592 0.000 2.233 371 I HA -0.114 4.056 4.170 -0.001 0.000 0.243 371 I C 2.942 178.768 176.117 -0.486 0.000 1.093 371 I CA 1.019 61.807 61.300 -0.854 0.000 1.380 371 I CB -0.480 37.221 38.000 -0.499 0.000 1.067 371 I HN 0.186 nan 8.210 nan 0.000 0.413 372 A N -0.015 122.546 122.820 -0.431 0.000 1.902 372 A HA -0.224 4.095 4.320 -0.001 0.000 0.217 372 A C 2.116 179.479 177.584 -0.368 0.000 1.181 372 A CA 1.538 53.316 52.037 -0.432 0.000 0.623 372 A CB -0.908 17.633 19.000 -0.765 0.000 0.818 372 A HN 0.475 nan 8.150 nan 0.000 0.443 373 H N -1.945 116.882 119.070 -0.404 0.000 2.548 373 H HA 0.014 4.570 4.556 -0.001 0.000 0.265 373 H C 0.155 175.403 175.328 -0.133 0.000 0.969 373 H CA 0.622 56.506 56.048 -0.273 0.000 1.155 373 H CB 0.157 29.716 29.762 -0.338 0.000 1.394 373 H HN 0.527 nan 8.280 nan 0.000 0.570 374 D N 1.349 121.741 120.400 -0.013 0.000 2.701 374 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 374 D C -0.697 175.679 176.300 0.126 0.000 1.155 374 D CA 1.025 55.092 54.000 0.110 0.000 0.649 374 D CB -0.755 40.124 40.800 0.132 0.000 1.050 374 D HN 0.460 nan 8.370 nan 0.000 0.425 375 E N -0.811 119.447 120.200 0.096 0.000 2.422 375 E HA 0.358 4.708 4.350 -0.001 0.000 0.289 375 E C -2.670 173.990 176.600 0.101 0.000 0.985 375 E CA -1.399 55.059 56.400 0.096 0.000 0.812 375 E CB 1.505 31.256 29.700 0.086 0.000 1.226 375 E HN -0.109 nan 8.360 nan 0.000 0.419 376 P HA -0.009 nan 4.420 nan 0.000 0.268 376 P C -0.270 177.054 177.300 0.039 0.000 1.205 376 P CA -0.051 63.098 63.100 0.080 0.000 0.771 376 P CB 0.435 32.163 31.700 0.046 0.000 0.858 377 H N 2.427 121.397 119.070 -0.167 0.000 2.913 377 H HA -0.064 4.491 4.556 -0.001 0.000 0.365 377 H C 1.456 176.642 175.328 -0.238 0.000 1.155 377 H CA 0.598 56.322 56.048 -0.540 0.000 1.417 377 H CB 0.923 30.320 29.762 -0.608 0.000 1.386 377 H HN 0.323 nan 8.280 nan 0.000 0.614 378 K N 2.763 122.980 120.400 -0.304 0.000 2.089 378 K HA -0.140 4.180 4.320 -0.001 0.000 0.210 378 K C 2.190 178.842 176.600 0.086 0.000 1.048 378 K CA 1.774 58.011 56.287 -0.084 0.000 0.926 378 K CB -0.405 32.011 32.500 -0.141 0.000 0.714 378 K HN 0.647 nan 8.250 nan 0.000 0.448 379 L N 0.988 122.387 121.223 0.293 0.000 2.156 379 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 379 L C 1.846 178.817 176.870 0.168 0.000 1.095 379 L CA 1.317 56.245 54.840 0.147 0.000 0.770 379 L CB -0.665 41.403 42.059 0.015 0.000 0.914 379 L HN 0.447 nan 8.230 nan 0.000 0.439 380 N N 0.260 119.048 118.700 0.146 0.000 2.280 380 N HA 0.013 4.753 4.740 -0.001 0.000 0.192 380 N C 1.558 177.136 175.510 0.114 0.000 1.109 380 N CA 0.770 53.945 53.050 0.210 0.000 0.855 380 N CB 0.221 38.781 38.487 0.120 0.000 0.974 380 N HN 0.144 nan 8.380 nan 0.000 0.482 381 A N 2.106 124.934 122.820 0.012 0.000 1.933 381 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 381 A C -0.193 177.282 177.584 -0.181 0.000 1.175 381 A CA 1.076 53.076 52.037 -0.062 0.000 0.628 381 A CB -1.368 17.588 19.000 -0.073 0.000 0.814 381 A HN 0.306 nan 8.150 nan 0.000 0.444 382 P HA -0.026 nan 4.420 nan 0.000 0.230 382 P C 0.182 177.019 177.300 -0.772 0.000 1.158 382 P CA 0.621 63.346 63.100 -0.625 0.000 0.769 382 P CB -0.121 31.096 31.700 -0.806 0.000 0.807 383 F N -0.575 119.257 119.950 -0.197 0.000 2.660 383 F HA 0.375 4.902 4.527 -0.001 0.000 0.297 383 F C 1.307 177.032 175.800 -0.125 0.000 1.132 383 F CA -0.984 56.894 58.000 -0.204 0.000 1.372 383 F CB -0.936 37.911 39.000 -0.254 0.000 1.003 383 F HN -0.187 nan 8.300 nan 0.000 0.524 384 A N 0.360 123.164 122.820 -0.027 0.000 2.445 384 A HA 0.217 4.536 4.320 -0.001 0.000 0.242 384 A C 1.567 179.178 177.584 0.045 0.000 1.075 384 A CA -0.354 51.688 52.037 0.009 0.000 0.777 384 A CB 0.316 19.297 19.000 -0.032 0.000 1.013 384 A HN 0.508 nan 8.150 nan 0.000 0.493 385 L N 0.408 121.699 121.223 0.113 0.000 2.089 385 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 385 L C 2.150 179.140 176.870 0.200 0.000 1.079 385 L CA 1.807 56.769 54.840 0.205 0.000 0.758 385 L CB -0.338 41.809 42.059 0.146 0.000 0.891 385 L HN 0.811 nan 8.230 nan 0.000 0.433 386 E N -0.397 119.847 120.200 0.074 0.000 2.338 386 E HA -0.202 4.148 4.350 -0.001 0.000 0.197 386 E C 1.972 178.570 176.600 -0.004 0.000 1.007 386 E CA 0.654 57.080 56.400 0.044 0.000 0.849 386 E CB -0.245 29.457 29.700 0.003 0.000 0.774 386 E HN 0.473 nan 8.360 nan 0.000 0.506 387 R N -0.033 120.400 120.500 -0.113 0.000 2.193 387 R HA -0.123 4.217 4.340 -0.001 0.000 0.229 387 R C 1.286 177.391 176.300 -0.325 0.000 1.110 387 R CA 1.241 57.175 56.100 -0.276 0.000 0.988 387 R CB -0.553 29.466 30.300 -0.467 0.000 0.871 387 R HN 0.137 nan 8.270 nan 0.000 0.458 388 F N 1.329 121.280 119.950 0.003 0.000 2.325 388 F HA 0.048 4.575 4.527 -0.001 0.000 0.299 388 F C 2.514 178.325 175.800 0.018 0.000 1.090 388 F CA 1.279 59.287 58.000 0.013 0.000 1.392 388 F CB -0.120 38.889 39.000 0.015 0.000 1.053 388 F HN 0.204 nan 8.300 nan 0.000 0.521 389 E N 0.143 120.430 120.200 0.145 0.000 2.140 389 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 389 E C 2.197 178.827 176.600 0.050 0.000 0.973 389 E CA 1.357 57.812 56.400 0.092 0.000 0.829 389 E CB -0.039 29.708 29.700 0.078 0.000 0.781 389 E HN 0.364 nan 8.360 nan 0.000 0.466 390 T N -2.874 111.695 114.554 0.025 0.000 2.951 390 T HA 0.082 4.431 4.350 -0.001 0.000 0.268 390 T C 1.601 176.315 174.700 0.023 0.000 1.073 390 T CA 1.157 63.268 62.100 0.018 0.000 1.134 390 T CB 0.036 68.910 68.868 0.011 0.000 0.884 390 T HN 0.370 nan 8.240 nan 0.000 0.479 391 G N 0.652 109.460 108.800 0.013 0.000 2.176 391 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 391 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 391 G C 0.089 174.994 174.900 0.008 0.000 0.986 391 G CA 0.194 45.302 45.100 0.013 0.000 0.643 391 G HN 0.785 nan 8.290 nan 0.000 0.522 392 H N 1.073 120.077 119.070 -0.110 0.000 2.855 392 H HA 0.553 5.109 4.556 -0.001 0.000 0.238 392 H C 0.401 175.583 175.328 -0.244 0.000 1.847 392 H CA -0.503 55.478 56.048 -0.112 0.000 1.368 392 H CB -0.530 29.174 29.762 -0.096 0.000 1.758 392 H HN 0.197 nan 8.280 nan 0.000 0.546 393 L N 3.772 124.964 121.223 -0.052 0.000 2.436 393 L HA 0.171 4.510 4.340 -0.001 0.000 0.265 393 L C 0.710 177.360 176.870 -0.367 0.000 1.168 393 L CA 0.115 54.806 54.840 -0.248 0.000 0.815 393 L CB 0.747 42.706 42.059 -0.166 0.000 1.109 393 L HN 0.437 nan 8.230 nan 0.000 0.462 394 I N 2.037 122.231 120.570 -0.627 0.000 2.442 394 I HA 0.153 4.323 4.170 -0.001 0.000 0.279 394 I C -0.490 174.959 176.117 -1.113 0.000 1.081 394 I CA -0.532 60.017 61.300 -1.253 0.000 1.197 394 I CB 0.823 38.410 38.000 -0.689 0.000 1.394 394 I HN 0.451 nan 8.210 nan 0.000 0.488 395 D N 5.780 125.459 120.400 -1.202 0.000 2.365 395 D HA 0.097 4.736 4.640 -0.001 0.000 0.237 395 D C 0.462 176.627 176.300 -0.225 0.000 1.190 395 D CA 0.194 53.966 54.000 -0.380 0.000 0.867 395 D CB 0.902 41.713 40.800 0.018 0.000 1.050 395 D HN 0.327 nan 8.370 nan 0.000 0.491 396 E N 2.503 122.590 120.200 -0.188 0.000 2.609 396 E HA 0.020 4.369 4.350 -0.001 0.000 0.208 396 E C 0.575 177.157 176.600 -0.029 0.000 1.013 396 E CA -0.167 56.233 56.400 -0.001 0.000 1.093 396 E CB 0.171 29.937 29.700 0.110 0.000 1.129 396 E HN 0.617 nan 8.360 nan 0.000 0.450 397 H N 0.057 119.117 119.070 -0.016 0.000 2.387 397 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 397 H C 2.167 177.472 175.328 -0.037 0.000 1.090 397 H CA 1.779 57.774 56.048 -0.087 0.000 1.332 397 H CB 0.185 29.881 29.762 -0.110 0.000 1.386 397 H HN 0.313 nan 8.280 nan 0.000 0.516 398 G N 0.097 108.968 108.800 0.119 0.000 2.480 398 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 398 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 398 G C 1.874 176.778 174.900 0.006 0.000 1.200 398 G CA 0.982 46.124 45.100 0.070 0.000 0.782 398 G HN 0.513 nan 8.290 nan 0.000 0.554 399 A N 0.806 123.600 122.820 -0.044 0.000 2.014 399 A HA 0.430 4.750 4.320 -0.001 0.000 0.218 399 A C 2.727 180.086 177.584 -0.374 0.000 1.163 399 A CA 1.783 53.659 52.037 -0.267 0.000 0.652 399 A CB -0.573 18.171 19.000 -0.427 0.000 0.808 399 A HN 0.833 nan 8.150 nan 0.000 0.449 400 A N -0.846 121.895 122.820 -0.132 0.000 2.024 400 A HA 0.229 4.548 4.320 -0.001 0.000 0.220 400 A C 1.864 179.450 177.584 0.003 0.000 1.164 400 A CA 1.700 53.736 52.037 -0.001 0.000 0.643 400 A CB -0.960 18.062 19.000 0.037 0.000 0.806 400 A HN 2.060 nan 8.150 nan 0.000 0.451 401 A N -2.730 120.101 122.820 0.018 0.000 2.826 401 A HA -0.081 4.238 4.320 -0.001 0.000 0.274 401 A C 0.254 178.008 177.584 0.282 0.000 1.443 401 A CA 1.045 53.141 52.037 0.099 0.000 0.833 401 A CB -2.340 16.674 19.000 0.024 0.000 1.023 401 A HN 1.155 nan 8.150 nan 0.000 0.600 402 V N -0.840 119.249 119.914 0.291 0.000 2.569 402 V HA 0.681 4.801 4.120 -0.001 0.000 0.301 402 V C 0.599 176.934 176.094 0.401 0.000 1.044 402 V CA -0.649 61.932 62.300 0.468 0.000 0.874 402 V CB 1.510 33.533 31.823 0.333 0.000 1.002 402 V HN 1.540 nan 8.190 nan 0.000 0.424 403 A N 3.709 126.705 122.820 0.294 0.000 2.522 403 A HA 0.435 4.755 4.320 -0.001 0.000 0.256 403 A C -0.082 177.630 177.584 0.213 0.000 1.086 403 A CA 0.525 52.617 52.037 0.093 0.000 0.763 403 A CB -0.438 18.538 19.000 -0.040 0.000 1.024 403 A HN 0.908 nan 8.150 nan 0.000 0.502 404 H N 0.000 119.082 119.070 0.020 0.000 2.539 404 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 404 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 404 H CB 0.000 29.824 29.762 0.103 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496