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 1sqd_1_A DATA FIRST_RESID 14 DATA SEQUENCE KNPKSDKFKV KRFHHIEFWC GDATNVARRF SWGLGMRFSA KSDLSTGNMV DATA SEQUENCE HASYLLTSGD LRFLFTAPYS PSLSAGEIKP TTTASIPSFD HGSCRSFFSS DATA SEQUENCE HGLGVRAVAI EVEDAESAFS ISVANGAIPS SPPIVLNEAV TIAEVKLYGD DATA SEQUENCE VVLRYVSYKA XXXXXXEFLP GFERVEDASS FPLDYGIRRL DHAVGNVPEL DATA SEQUENCE GPALTYVAGF TGFHQFAEFT XXXXXXXXSG LNSAVLASND EMVLLPINEP DATA SEQUENCE VHGXXXKSQI QTYLEHNEGA GLQHLALMSE DIFRTLREMR KRSSIGGFDF DATA SEQUENCE MPSPPPTYYQ NLKKRVGDVL SDDQIKECEE LGILVDRDDQ GTLLQIFTKP DATA SEQUENCE LGDRPTIFIE IIQRVGcMMX XXXXXXYQSG GcGGFGKGNF SELFKSI 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.517 176.600 -0.138 0.000 0.988 14 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 14 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 15 N N 1.294 119.876 118.700 -0.198 0.000 2.640 15 N HA 0.321 5.060 4.740 -0.001 0.000 0.262 15 N C -2.236 173.064 175.510 -0.350 0.000 1.174 15 N CA -1.564 51.248 53.050 -0.397 0.000 0.791 15 N CB 1.542 39.823 38.487 -0.344 0.000 1.279 15 N HN 0.294 nan 8.380 nan 0.000 0.535 16 P HA -0.044 nan 4.420 nan 0.000 0.230 16 P C -0.619 176.576 177.300 -0.175 0.000 1.158 16 P CA 0.460 63.444 63.100 -0.194 0.000 0.769 16 P CB 0.125 31.756 31.700 -0.116 0.000 0.807 17 K N 0.311 120.559 120.400 -0.252 0.000 3.278 17 K HA -0.107 4.213 4.320 -0.001 0.000 0.270 17 K C 0.517 177.089 176.600 -0.047 0.000 0.955 17 K CA 0.698 56.913 56.287 -0.120 0.000 0.723 17 K CB -2.208 30.236 32.500 -0.094 0.000 1.382 17 K HN 0.424 nan 8.250 nan 0.000 0.461 18 S N -1.268 114.428 115.700 -0.007 0.000 2.577 18 S HA 0.025 4.495 4.470 -0.001 0.000 0.219 18 S C 0.266 174.859 174.600 -0.012 0.000 0.962 18 S CA -0.517 57.681 58.200 -0.003 0.000 0.921 18 S CB 0.237 63.443 63.200 0.009 0.000 0.789 18 S HN 0.237 nan 8.310 nan 0.000 0.497 19 D N 2.921 123.321 120.400 -0.000 0.000 2.571 19 D HA 0.062 4.701 4.640 -0.001 0.000 0.231 19 D C 0.835 177.024 176.300 -0.185 0.000 1.133 19 D CA 0.426 54.367 54.000 -0.099 0.000 0.862 19 D CB 0.610 41.354 40.800 -0.093 0.000 1.179 19 D HN 0.308 nan 8.370 nan 0.000 0.474 20 K N 1.074 121.276 120.400 -0.330 0.000 2.365 20 K HA 0.070 4.390 4.320 -0.001 0.000 0.197 20 K C 0.179 176.752 176.600 -0.045 0.000 1.042 20 K CA 0.492 56.683 56.287 -0.160 0.000 0.987 20 K CB 0.064 32.526 32.500 -0.064 0.000 0.779 20 K HN 0.459 nan 8.250 nan 0.000 0.484 21 F N -1.496 118.424 119.950 -0.049 0.000 2.685 21 F HA 0.450 4.976 4.527 -0.001 0.000 0.315 21 F C -0.863 174.922 175.800 -0.024 0.000 1.126 21 F CA -1.678 56.287 58.000 -0.058 0.000 0.950 21 F CB 0.874 39.801 39.000 -0.123 0.000 1.360 21 F HN -0.493 nan 8.300 nan 0.000 0.469 22 K N 1.728 122.247 120.400 0.198 0.000 2.316 22 K HA 0.582 4.901 4.320 -0.001 0.000 0.289 22 K C -1.322 175.376 176.600 0.164 0.000 1.070 22 K CA -0.382 55.971 56.287 0.111 0.000 0.928 22 K CB 1.065 33.614 32.500 0.081 0.000 1.039 22 K HN 0.581 nan 8.250 nan 0.000 0.480 23 V N 4.853 124.832 119.914 0.108 0.000 2.513 23 V HA 0.219 4.339 4.120 -0.001 0.000 0.299 23 V C 0.432 176.568 176.094 0.070 0.000 1.035 23 V CA -0.643 61.739 62.300 0.135 0.000 0.889 23 V CB 1.748 33.663 31.823 0.154 0.000 0.988 23 V HN 0.799 nan 8.190 nan 0.000 0.440 24 K N 2.891 123.341 120.400 0.082 0.000 2.530 24 K HA 0.466 4.786 4.320 -0.001 0.000 0.218 24 K C 0.131 176.746 176.600 0.025 0.000 1.064 24 K CA -0.214 56.110 56.287 0.062 0.000 1.084 24 K CB 0.246 32.801 32.500 0.091 0.000 1.392 24 K HN 0.380 nan 8.250 nan 0.000 0.465 25 R N 0.236 120.769 120.500 0.055 0.000 2.836 25 R HA 0.326 4.665 4.340 -0.001 0.000 0.269 25 R C -0.675 175.669 176.300 0.073 0.000 1.010 25 R CA -0.807 55.309 56.100 0.026 0.000 0.930 25 R CB 0.443 30.801 30.300 0.097 0.000 1.218 25 R HN 0.104 nan 8.270 nan 0.000 0.473 26 F N 1.341 121.354 119.950 0.105 0.000 2.629 26 F HA -0.107 4.419 4.527 -0.001 0.000 0.369 26 F C 2.168 178.069 175.800 0.168 0.000 1.125 26 F CA 0.903 58.974 58.000 0.117 0.000 1.330 26 F CB 0.530 39.579 39.000 0.081 0.000 1.071 26 F HN 0.517 nan 8.300 nan 0.000 0.595 27 H N 2.489 121.738 119.070 0.298 0.000 2.521 27 H HA 0.108 4.663 4.556 -0.001 0.000 0.267 27 H C -0.218 175.320 175.328 0.348 0.000 0.963 27 H CA 0.826 57.034 56.048 0.267 0.000 1.175 27 H CB 0.760 30.671 29.762 0.247 0.000 1.450 27 H HN 0.751 nan 8.280 nan 0.000 0.472 28 H N -1.287 117.970 119.070 0.312 0.000 3.005 28 H HA 0.238 4.794 4.556 -0.001 0.000 0.311 28 H C -1.786 173.626 175.328 0.140 0.000 1.366 28 H CA -0.833 55.350 56.048 0.224 0.000 1.210 28 H CB 0.689 30.654 29.762 0.338 0.000 1.894 28 H HN -0.051 nan 8.280 nan 0.000 0.520 29 I N 1.824 122.535 120.570 0.234 0.000 2.406 29 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 29 I C 0.137 176.180 176.117 -0.124 0.000 0.999 29 I CA -0.263 60.996 61.300 -0.068 0.000 1.124 29 I CB 1.557 39.408 38.000 -0.249 0.000 1.289 29 I HN 0.681 nan 8.210 nan 0.000 0.441 30 E N 5.987 126.062 120.200 -0.209 0.000 2.133 30 E HA 0.454 4.803 4.350 -0.001 0.000 0.274 30 E C -1.558 174.776 176.600 -0.443 0.000 0.930 30 E CA -0.500 55.773 56.400 -0.211 0.000 0.770 30 E CB 1.123 30.793 29.700 -0.052 0.000 1.104 30 E HN 0.264 nan 8.360 nan 0.000 0.403 31 F N 3.311 123.059 119.950 -0.337 0.000 2.408 31 F HA 0.313 4.839 4.527 -0.001 0.000 0.344 31 F C -0.207 175.666 175.800 0.122 0.000 1.112 31 F CA -0.552 57.340 58.000 -0.179 0.000 1.096 31 F CB 0.730 39.570 39.000 -0.266 0.000 1.129 31 F HN 0.425 nan 8.300 nan 0.000 0.486 32 W N 3.974 125.322 121.300 0.080 0.000 2.335 32 W HA 0.534 5.194 4.660 -0.000 0.000 0.307 32 W C -0.656 176.027 176.519 0.274 0.000 1.117 32 W CA -1.261 56.127 57.345 0.071 0.000 1.228 32 W CB 1.045 30.375 29.460 -0.218 0.000 1.240 32 W HN 0.398 nan 8.180 nan 0.000 0.468 33 C N 0.732 120.171 119.300 0.232 0.000 2.822 33 C HA 0.739 5.198 4.460 -0.001 0.000 0.341 33 C C 1.639 176.204 174.990 -0.708 0.000 1.301 33 C CA -0.262 58.727 59.018 -0.048 0.000 1.706 33 C CB 1.371 29.159 27.740 0.080 0.000 2.178 33 C HN 0.796 nan 8.230 nan 0.000 0.481 34 G N -0.456 107.709 108.800 -1.058 0.000 2.417 34 G HA2 0.092 4.051 3.960 -0.001 0.000 0.212 34 G HA3 0.092 4.051 3.960 -0.001 0.000 0.212 34 G C -0.248 174.470 174.900 -0.303 0.000 1.187 34 G CA 0.896 45.503 45.100 -0.821 0.000 0.804 34 G HN 0.804 nan 8.290 nan 0.000 0.534 35 D N -0.935 119.365 120.400 -0.167 0.000 2.471 35 D HA 0.613 5.253 4.640 -0.001 0.000 0.245 35 D C 1.083 177.363 176.300 -0.032 0.000 1.116 35 D CA -0.015 53.943 54.000 -0.071 0.000 0.853 35 D CB 1.571 42.350 40.800 -0.034 0.000 1.123 35 D HN 0.064 nan 8.370 nan 0.000 0.540 36 A N 2.612 125.442 122.820 0.016 0.000 1.898 36 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 36 A C 2.032 179.658 177.584 0.070 0.000 1.181 36 A CA 1.556 53.663 52.037 0.117 0.000 0.620 36 A CB -0.648 18.474 19.000 0.204 0.000 0.819 36 A HN 0.623 nan 8.150 nan 0.000 0.442 37 T N 0.818 115.393 114.554 0.035 0.000 2.635 37 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 37 T C 1.870 176.433 174.700 -0.228 0.000 1.040 37 T CA 1.651 63.629 62.100 -0.202 0.000 1.156 37 T CB -0.486 68.280 68.868 -0.170 0.000 0.863 37 T HN 0.553 nan 8.240 nan 0.000 0.430 38 N N 0.577 119.194 118.700 -0.140 0.000 2.188 38 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 38 N C 2.008 177.436 175.510 -0.137 0.000 1.018 38 N CA 1.002 53.979 53.050 -0.123 0.000 0.858 38 N CB -0.218 38.231 38.487 -0.063 0.000 0.989 38 N HN 0.211 nan 8.380 nan 0.000 0.426 39 V N 1.795 121.611 119.914 -0.163 0.000 2.358 39 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 39 V C 2.535 178.280 176.094 -0.582 0.000 1.047 39 V CA 1.749 63.900 62.300 -0.249 0.000 1.035 39 V CB -0.878 30.794 31.823 -0.252 0.000 0.658 39 V HN 0.253 nan 8.190 nan 0.000 0.452 40 A N 0.187 122.542 122.820 -0.775 0.000 1.908 40 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 40 A C 2.401 179.726 177.584 -0.432 0.000 1.181 40 A CA 1.834 53.304 52.037 -0.944 0.000 0.627 40 A CB -0.483 18.186 19.000 -0.552 0.000 0.818 40 A HN 0.506 nan 8.150 nan 0.000 0.445 41 R N -1.284 119.025 120.500 -0.317 0.000 2.075 41 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 41 R C 2.460 178.736 176.300 -0.040 0.000 1.126 41 R CA 1.074 57.062 56.100 -0.187 0.000 0.963 41 R CB -0.368 29.802 30.300 -0.217 0.000 0.858 41 R HN 0.382 nan 8.270 nan 0.000 0.435 42 R N 0.780 121.267 120.500 -0.022 0.000 2.073 42 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 42 R C 2.004 178.380 176.300 0.127 0.000 1.134 42 R CA 1.585 57.710 56.100 0.042 0.000 0.952 42 R CB -0.440 29.863 30.300 0.004 0.000 0.850 42 R HN 0.122 nan 8.270 nan 0.000 0.433 43 F N 0.598 120.519 119.950 -0.049 0.000 2.134 43 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 43 F C 2.912 178.830 175.800 0.196 0.000 1.097 43 F CA 1.609 59.727 58.000 0.198 0.000 1.264 43 F CB -0.975 38.087 39.000 0.104 0.000 1.001 43 F HN 0.077 nan 8.300 nan 0.000 0.479 44 S N -0.055 115.802 115.700 0.261 0.000 2.359 44 S HA -0.289 4.181 4.470 -0.001 0.000 0.223 44 S C 2.101 176.833 174.600 0.221 0.000 1.039 44 S CA 1.773 60.093 58.200 0.200 0.000 1.042 44 S CB -0.850 62.431 63.200 0.135 0.000 0.915 44 S HN 0.628 nan 8.310 nan 0.000 0.439 45 W N 1.508 122.836 121.300 0.046 0.000 2.379 45 W HA -0.039 4.621 4.660 -0.000 0.000 0.307 45 W C 2.114 178.749 176.519 0.194 0.000 1.200 45 W CA 0.987 58.378 57.345 0.077 0.000 1.297 45 W CB -0.764 28.698 29.460 0.004 0.000 1.140 45 W HN 0.497 nan 8.180 nan 0.000 0.507 46 G N 0.656 109.502 108.800 0.077 0.000 2.448 46 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 46 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 46 G C 1.396 176.496 174.900 0.333 0.000 1.135 46 G CA 0.713 45.857 45.100 0.074 0.000 0.784 46 G HN 0.287 nan 8.290 nan 0.000 0.543 47 L N -0.644 120.712 121.223 0.221 0.000 2.731 47 L HA 0.339 4.679 4.340 -0.001 0.000 0.240 47 L C 1.618 178.280 176.870 -0.346 0.000 1.120 47 L CA 0.364 55.236 54.840 0.054 0.000 0.913 47 L CB 0.592 42.667 42.059 0.027 0.000 1.213 47 L HN 0.280 nan 8.230 nan 0.000 0.515 48 G N 1.352 109.704 108.800 -0.745 0.000 2.256 48 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.272 48 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.272 48 G C -0.045 174.565 174.900 -0.484 0.000 1.076 48 G CA 0.069 44.348 45.100 -1.369 0.000 0.882 48 G HN 0.216 nan 8.290 nan 0.000 0.497 49 M N -0.698 118.798 119.600 -0.174 0.000 2.472 49 M HA 0.498 4.978 4.480 -0.001 0.000 0.331 49 M C 0.597 176.942 176.300 0.076 0.000 1.170 49 M CA -0.852 54.429 55.300 -0.033 0.000 1.009 49 M CB 1.834 34.456 32.600 0.037 0.000 1.672 49 M HN 0.235 nan 8.290 nan 0.000 0.453 50 R N 1.663 122.220 120.500 0.095 0.000 2.357 50 R HA 0.322 4.661 4.340 -0.001 0.000 0.296 50 R C -1.211 175.236 176.300 0.245 0.000 1.052 50 R CA -0.344 55.852 56.100 0.160 0.000 0.988 50 R CB 0.774 31.134 30.300 0.100 0.000 1.025 50 R HN 0.757 nan 8.270 nan 0.000 0.469 51 F N 5.011 125.024 119.950 0.104 0.000 2.487 51 F HA 0.029 4.555 4.527 -0.001 0.000 0.364 51 F C 0.653 176.512 175.800 0.100 0.000 1.126 51 F CA 0.058 58.121 58.000 0.105 0.000 1.135 51 F CB 0.738 39.788 39.000 0.084 0.000 1.127 51 F HN 0.725 nan 8.300 nan 0.000 0.559 52 S N 4.091 119.812 115.700 0.035 0.000 2.554 52 S HA 0.607 5.077 4.470 -0.001 0.000 0.227 52 S C 0.214 174.736 174.600 -0.130 0.000 1.050 52 S CA 0.210 58.356 58.200 -0.089 0.000 0.927 52 S CB 0.550 63.752 63.200 0.003 0.000 0.859 52 S HN 0.718 nan 8.310 nan 0.000 0.494 53 A N 1.247 124.040 122.820 -0.044 0.000 2.606 53 A HA 0.770 5.090 4.320 -0.001 0.000 0.293 53 A C -1.543 176.236 177.584 0.324 0.000 1.082 53 A CA -1.009 51.087 52.037 0.098 0.000 0.685 53 A CB 1.447 20.569 19.000 0.203 0.000 1.284 53 A HN 0.490 nan 8.150 nan 0.000 0.408 54 K N -0.716 119.886 120.400 0.337 0.000 2.532 54 K HA 0.797 5.116 4.320 -0.001 0.000 0.265 54 K C -1.201 175.304 176.600 -0.159 0.000 0.948 54 K CA -0.552 55.901 56.287 0.276 0.000 0.842 54 K CB 2.097 34.880 32.500 0.471 0.000 1.392 54 K HN 0.734 nan 8.250 nan 0.000 0.436 55 S N 1.280 116.653 115.700 -0.545 0.000 2.779 55 S HA 0.488 4.957 4.470 -0.001 0.000 0.293 55 S C -1.768 172.517 174.600 -0.524 0.000 1.150 55 S CA -0.360 57.401 58.200 -0.732 0.000 1.057 55 S CB 0.462 62.813 63.200 -1.416 0.000 1.021 55 S HN 0.851 nan 8.310 nan 0.000 0.485 56 D N 3.081 123.313 120.400 -0.280 0.000 3.145 56 D HA 0.171 4.811 4.640 -0.001 0.000 0.345 56 D C 0.926 177.226 176.300 0.001 0.000 1.391 56 D CA -0.764 53.180 54.000 -0.093 0.000 0.930 56 D CB -0.341 40.464 40.800 0.009 0.000 1.451 56 D HN 0.387 nan 8.370 nan 0.000 0.555 57 L N 0.263 121.526 121.223 0.066 0.000 2.081 57 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 57 L C 2.404 179.247 176.870 -0.047 0.000 1.080 57 L CA 2.239 57.027 54.840 -0.087 0.000 0.754 57 L CB -0.642 41.291 42.059 -0.209 0.000 0.893 57 L HN 0.584 nan 8.230 nan 0.000 0.433 58 S N -1.717 113.986 115.700 0.004 0.000 2.447 58 S HA -0.137 4.333 4.470 -0.001 0.000 0.233 58 S C 1.732 176.328 174.600 -0.005 0.000 1.006 58 S CA 1.211 59.417 58.200 0.010 0.000 0.957 58 S CB -0.668 62.562 63.200 0.050 0.000 0.773 58 S HN 0.583 nan 8.310 nan 0.000 0.507 59 T N -3.350 111.188 114.554 -0.027 0.000 3.105 59 T HA 0.551 4.900 4.350 -0.001 0.000 0.253 59 T C 1.373 176.038 174.700 -0.060 0.000 1.047 59 T CA 0.450 62.524 62.100 -0.044 0.000 0.944 59 T CB 0.007 68.831 68.868 -0.072 0.000 1.016 59 T HN 1.165 nan 8.240 nan 0.000 0.544 60 G N 1.676 110.439 108.800 -0.062 0.000 2.141 60 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.231 60 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.231 60 G C -0.106 174.746 174.900 -0.080 0.000 0.984 60 G CA -0.164 44.898 45.100 -0.062 0.000 0.660 60 G HN 0.729 nan 8.290 nan 0.000 0.525 61 N N 0.712 119.346 118.700 -0.112 0.000 2.406 61 N HA 0.422 5.161 4.740 -0.001 0.000 0.251 61 N C 1.527 177.005 175.510 -0.053 0.000 1.069 61 N CA -0.537 52.426 53.050 -0.144 0.000 0.947 61 N CB 0.350 38.646 38.487 -0.318 0.000 1.111 61 N HN 0.100 nan 8.380 nan 0.000 0.497 62 M N 2.984 122.568 119.600 -0.027 0.000 2.428 62 M HA 0.079 4.559 4.480 -0.001 0.000 0.239 62 M C 0.978 177.390 176.300 0.187 0.000 1.121 62 M CA 0.169 55.471 55.300 0.003 0.000 1.019 62 M CB -0.104 32.486 32.600 -0.016 0.000 1.485 62 M HN 0.281 nan 8.290 nan 0.000 0.484 63 V N -0.815 119.207 119.914 0.181 0.000 2.806 63 V HA 0.025 4.145 4.120 -0.001 0.000 0.239 63 V C 0.377 176.476 176.094 0.009 0.000 1.113 63 V CA 0.818 63.244 62.300 0.209 0.000 1.137 63 V CB -0.101 31.799 31.823 0.127 0.000 0.865 63 V HN 0.574 nan 8.190 nan 0.000 0.482 64 H N -1.581 117.269 119.070 -0.367 0.000 2.961 64 H HA 0.825 5.380 4.556 -0.001 0.000 0.371 64 H C -0.747 174.109 175.328 -0.786 0.000 1.190 64 H CA -0.428 55.102 56.048 -0.863 0.000 1.138 64 H CB 1.716 30.632 29.762 -1.410 0.000 1.816 64 H HN 0.136 nan 8.280 nan 0.000 0.551 65 A N 1.900 124.186 122.820 -0.891 0.000 2.260 65 A HA 0.610 4.929 4.320 -0.001 0.000 0.314 65 A C -0.740 176.512 177.584 -0.554 0.000 1.257 65 A CA -0.614 51.011 52.037 -0.686 0.000 0.871 65 A CB 0.426 19.093 19.000 -0.555 0.000 1.166 65 A HN 0.641 nan 8.150 nan 0.000 0.522 66 S N 1.462 116.757 115.700 -0.675 0.000 2.647 66 S HA 0.613 5.082 4.470 -0.001 0.000 0.300 66 S C -1.558 172.754 174.600 -0.479 0.000 1.129 66 S CA -0.224 57.757 58.200 -0.365 0.000 1.029 66 S CB 0.561 63.788 63.200 0.046 0.000 1.007 66 S HN 0.510 nan 8.310 nan 0.000 0.484 67 Y N 1.852 122.324 120.300 0.287 0.000 2.350 67 Y HA 0.626 5.176 4.550 -0.001 0.000 0.338 67 Y C -0.393 175.743 175.900 0.392 0.000 0.961 67 Y CA -1.100 57.218 58.100 0.363 0.000 1.100 67 Y CB 1.140 39.701 38.460 0.169 0.000 1.179 67 Y HN 0.512 nan 8.280 nan 0.000 0.454 68 L N 4.887 126.419 121.223 0.514 0.000 2.296 68 L HA 0.624 4.964 4.340 -0.001 0.000 0.286 68 L C -1.339 175.744 176.870 0.355 0.000 1.023 68 L CA -0.409 54.560 54.840 0.215 0.000 0.812 68 L CB 0.635 42.572 42.059 -0.203 0.000 1.223 68 L HN 0.573 nan 8.230 nan 0.000 0.421 69 L N 4.317 125.751 121.223 0.352 0.000 2.325 69 L HA 0.732 5.072 4.340 -0.001 0.000 0.278 69 L C -0.160 176.808 176.870 0.163 0.000 1.023 69 L CA -0.613 54.420 54.840 0.322 0.000 0.811 69 L CB 1.980 44.299 42.059 0.433 0.000 1.249 69 L HN 0.693 nan 8.230 nan 0.000 0.431 70 T N -1.454 113.157 114.554 0.095 0.000 2.893 70 T HA 0.540 4.890 4.350 -0.001 0.000 0.293 70 T C -0.618 174.072 174.700 -0.017 0.000 1.027 70 T CA -0.778 61.330 62.100 0.013 0.000 0.988 70 T CB 1.968 70.836 68.868 0.002 0.000 1.043 70 T HN 0.416 nan 8.240 nan 0.000 0.461 71 S N 1.472 117.132 115.700 -0.067 0.000 2.789 71 S HA 0.638 5.107 4.470 -0.001 0.000 0.286 71 S C 0.888 175.447 174.600 -0.068 0.000 1.153 71 S CA 0.595 58.750 58.200 -0.075 0.000 1.084 71 S CB -0.026 63.104 63.200 -0.117 0.000 1.036 71 S HN 1.994 nan 8.310 nan 0.000 0.484 72 G N 4.836 113.609 108.800 -0.044 0.000 2.565 72 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.295 72 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.295 72 G C 0.192 175.070 174.900 -0.036 0.000 1.165 72 G CA 0.749 45.827 45.100 -0.038 0.000 0.977 72 G HN 0.644 nan 8.290 nan 0.000 0.546 73 D N 0.502 120.882 120.400 -0.034 0.000 2.379 73 D HA 0.214 4.854 4.640 -0.001 0.000 0.208 73 D C 1.114 177.397 176.300 -0.028 0.000 1.065 73 D CA -0.080 53.905 54.000 -0.025 0.000 0.848 73 D CB 0.306 41.102 40.800 -0.005 0.000 0.949 73 D HN 0.294 nan 8.370 nan 0.000 0.509 74 L N 2.008 123.197 121.223 -0.056 0.000 2.455 74 L HA 0.125 4.465 4.340 -0.001 0.000 0.272 74 L C -0.130 176.692 176.870 -0.080 0.000 1.174 74 L CA 0.301 55.087 54.840 -0.091 0.000 0.869 74 L CB 0.207 42.144 42.059 -0.203 0.000 1.130 74 L HN -0.202 nan 8.230 nan 0.000 0.474 75 R N 6.318 126.822 120.500 0.007 0.000 2.451 75 R HA 0.435 4.775 4.340 -0.001 0.000 0.307 75 R C -1.312 175.161 176.300 0.288 0.000 0.965 75 R CA -0.399 55.742 56.100 0.068 0.000 0.865 75 R CB 1.316 31.647 30.300 0.051 0.000 1.174 75 R HN 0.540 nan 8.270 nan 0.000 0.455 76 F N 3.448 123.418 119.950 0.033 0.000 2.444 76 F HA 0.384 4.910 4.527 -0.001 0.000 0.342 76 F C -0.329 175.365 175.800 -0.176 0.000 1.121 76 F CA -1.379 56.612 58.000 -0.015 0.000 0.997 76 F CB 1.904 40.995 39.000 0.153 0.000 1.130 76 F HN 0.190 nan 8.300 nan 0.000 0.454 77 L N 5.155 126.265 121.223 -0.188 0.000 2.313 77 L HA 0.573 4.912 4.340 -0.001 0.000 0.283 77 L C -1.607 175.060 176.870 -0.339 0.000 1.013 77 L CA -0.342 54.388 54.840 -0.184 0.000 0.816 77 L CB 0.996 42.974 42.059 -0.134 0.000 1.236 77 L HN 0.295 nan 8.230 nan 0.000 0.419 78 F N 2.987 123.035 119.950 0.163 0.000 2.449 78 F HA 0.644 5.171 4.527 -0.001 0.000 0.342 78 F C 0.247 176.117 175.800 0.116 0.000 1.127 78 F CA -0.464 57.617 58.000 0.136 0.000 0.975 78 F CB 2.098 41.119 39.000 0.034 0.000 1.146 78 F HN 0.341 nan 8.300 nan 0.000 0.444 79 T N 2.549 117.261 114.554 0.263 0.000 2.861 79 T HA 0.858 5.208 4.350 -0.001 0.000 0.287 79 T C -0.873 173.817 174.700 -0.016 0.000 1.003 79 T CA -0.758 61.405 62.100 0.106 0.000 0.977 79 T CB 1.816 70.796 68.868 0.186 0.000 0.996 79 T HN 0.727 nan 8.240 nan 0.000 0.448 80 A N 3.788 126.489 122.820 -0.198 0.000 2.539 80 A HA 0.936 5.256 4.320 -0.001 0.000 0.296 80 A C -3.033 174.337 177.584 -0.358 0.000 1.073 80 A CA -1.912 49.977 52.037 -0.246 0.000 0.700 80 A CB 1.580 20.462 19.000 -0.197 0.000 1.296 80 A HN 0.529 nan 8.150 nan 0.000 0.405 81 P HA 0.396 nan 4.420 nan 0.000 0.288 81 P C -0.981 176.295 177.300 -0.040 0.000 1.267 81 P CA 0.072 63.146 63.100 -0.043 0.000 0.815 81 P CB 0.485 32.364 31.700 0.297 0.000 0.989 82 Y N 0.009 120.396 120.300 0.145 0.000 2.230 82 Y HA 0.138 4.688 4.550 -0.001 0.000 0.354 82 Y C 1.895 177.864 175.900 0.115 0.000 1.343 82 Y CA -0.422 57.741 58.100 0.105 0.000 1.693 82 Y CB 0.316 38.817 38.460 0.068 0.000 1.553 82 Y HN 0.276 nan 8.280 nan 0.000 0.599 83 S N 1.714 117.552 115.700 0.231 0.000 2.537 83 S HA 0.030 4.499 4.470 -0.001 0.000 0.286 83 S C -1.675 172.893 174.600 -0.054 0.000 1.299 83 S CA -1.295 56.938 58.200 0.056 0.000 1.067 83 S CB 0.414 63.631 63.200 0.028 0.000 0.864 83 S HN 0.330 nan 8.310 nan 0.000 0.494 84 P HA -0.145 nan 4.420 nan 0.000 0.217 84 P C 1.622 178.821 177.300 -0.169 0.000 1.148 84 P CA 1.471 64.294 63.100 -0.461 0.000 0.828 84 P CB -0.185 31.282 31.700 -0.388 0.000 0.783 85 S N -0.653 114.992 115.700 -0.091 0.000 2.419 85 S HA -0.151 4.318 4.470 -0.001 0.000 0.235 85 S C 1.849 176.432 174.600 -0.029 0.000 1.019 85 S CA 1.126 59.297 58.200 -0.047 0.000 0.982 85 S CB -1.676 61.503 63.200 -0.035 0.000 0.789 85 S HN 0.139 nan 8.310 nan 0.000 0.490 86 L N 1.733 122.945 121.223 -0.019 0.000 2.201 86 L HA 0.036 4.376 4.340 -0.001 0.000 0.212 86 L C 2.197 179.073 176.870 0.009 0.000 1.105 86 L CA 1.260 56.090 54.840 -0.017 0.000 0.775 86 L CB -0.596 41.441 42.059 -0.037 0.000 0.913 86 L HN 0.597 nan 8.230 nan 0.000 0.440 87 S N -1.859 113.866 115.700 0.041 0.000 2.749 87 S HA 0.338 4.808 4.470 -0.001 0.000 0.246 87 S C 1.534 176.166 174.600 0.053 0.000 1.023 87 S CA 0.102 58.343 58.200 0.069 0.000 1.012 87 S CB 0.693 63.988 63.200 0.158 0.000 0.942 87 S HN 0.160 nan 8.310 nan 0.000 0.531 88 A N 1.746 124.577 122.820 0.018 0.000 2.024 88 A HA 0.216 4.536 4.320 -0.001 0.000 0.220 88 A C 2.055 179.650 177.584 0.018 0.000 1.164 88 A CA 1.467 53.509 52.037 0.009 0.000 0.643 88 A CB -1.235 17.758 19.000 -0.011 0.000 0.806 88 A HN 0.717 nan 8.150 nan 0.000 0.451 89 G N -0.769 108.041 108.800 0.017 0.000 2.920 89 G HA2 0.184 4.144 3.960 -0.001 0.000 0.208 89 G HA3 0.184 4.144 3.960 -0.001 0.000 0.208 89 G C 0.434 175.348 174.900 0.024 0.000 1.159 89 G CA -0.114 44.995 45.100 0.016 0.000 0.784 89 G HN 0.616 nan 8.290 nan 0.000 0.535 90 E N -0.041 120.181 120.200 0.037 0.000 2.349 90 E HA 0.499 4.849 4.350 -0.001 0.000 0.265 90 E C 0.101 176.729 176.600 0.046 0.000 1.064 90 E CA -0.406 56.020 56.400 0.043 0.000 0.886 90 E CB 1.615 31.351 29.700 0.060 0.000 1.036 90 E HN 0.395 nan 8.360 nan 0.000 0.413 91 I N -2.171 118.423 120.570 0.039 0.000 3.170 91 I HA 0.345 4.515 4.170 -0.001 0.000 0.312 91 I C 0.843 176.985 176.117 0.042 0.000 1.085 91 I CA -1.079 60.244 61.300 0.039 0.000 0.999 91 I CB 1.442 39.458 38.000 0.027 0.000 1.233 91 I HN 0.289 nan 8.210 nan 0.000 0.467 92 K N 0.923 121.347 120.400 0.039 0.000 2.059 92 K HA -0.092 4.228 4.320 -0.001 0.000 0.212 92 K C -0.808 175.810 176.600 0.029 0.000 1.050 92 K CA 2.082 58.392 56.287 0.038 0.000 0.927 92 K CB -1.310 31.208 32.500 0.029 0.000 0.714 92 K HN 0.561 nan 8.250 nan 0.000 0.447 93 P HA -0.094 nan 4.420 nan 0.000 0.225 93 P C 0.626 177.936 177.300 0.017 0.000 1.148 93 P CA 1.312 64.421 63.100 0.015 0.000 0.779 93 P CB 0.056 31.763 31.700 0.011 0.000 0.780 94 T N -6.920 107.648 114.554 0.022 0.000 3.182 94 T HA 0.142 4.492 4.350 -0.001 0.000 0.277 94 T C 0.563 175.280 174.700 0.028 0.000 1.013 94 T CA -0.307 61.806 62.100 0.021 0.000 0.900 94 T CB -0.856 68.023 68.868 0.019 0.000 1.098 94 T HN -0.122 nan 8.240 nan 0.000 0.543 95 T N 2.548 117.124 114.554 0.037 0.000 2.926 95 T HA 0.242 4.591 4.350 -0.001 0.000 0.307 95 T C 1.500 176.222 174.700 0.037 0.000 1.059 95 T CA 0.718 62.849 62.100 0.051 0.000 1.122 95 T CB 0.822 69.733 68.868 0.072 0.000 0.972 95 T HN 0.511 nan 8.240 nan 0.000 0.545 96 T N 1.495 116.069 114.554 0.033 0.000 3.086 96 T HA 0.498 4.847 4.350 -0.001 0.000 0.250 96 T C 0.761 175.444 174.700 -0.028 0.000 1.074 96 T CA -0.006 62.093 62.100 -0.001 0.000 0.988 96 T CB 0.020 68.879 68.868 -0.015 0.000 0.988 96 T HN 0.738 nan 8.240 nan 0.000 0.530 97 A N 1.817 124.653 122.820 0.027 0.000 2.462 97 A HA 0.530 4.850 4.320 -0.001 0.000 0.243 97 A C 1.550 179.191 177.584 0.095 0.000 1.076 97 A CA 0.020 52.093 52.037 0.061 0.000 0.773 97 A CB 0.335 19.488 19.000 0.257 0.000 1.010 97 A HN 0.535 nan 8.150 nan 0.000 0.493 98 S N 1.265 117.038 115.700 0.121 0.000 2.503 98 S HA 0.194 4.664 4.470 -0.001 0.000 0.217 98 S C 0.340 175.111 174.600 0.284 0.000 0.999 98 S CA 0.234 58.524 58.200 0.151 0.000 0.914 98 S CB -0.243 62.976 63.200 0.032 0.000 0.782 98 S HN 0.537 nan 8.310 nan 0.000 0.520 99 I N 3.444 124.241 120.570 0.378 0.000 2.388 99 I HA 0.304 4.474 4.170 -0.001 0.000 0.281 99 I C -1.764 174.458 176.117 0.174 0.000 1.046 99 I CA -2.447 58.990 61.300 0.229 0.000 1.187 99 I CB 1.785 39.890 38.000 0.176 0.000 1.351 99 I HN -0.011 nan 8.210 nan 0.000 0.472 100 P HA -0.215 nan 4.420 nan 0.000 0.217 100 P C 1.392 178.742 177.300 0.085 0.000 1.148 100 P CA 1.401 64.555 63.100 0.090 0.000 0.828 100 P CB 0.090 31.811 31.700 0.035 0.000 0.783 101 S N -1.831 113.915 115.700 0.078 0.000 2.515 101 S HA -0.080 4.389 4.470 -0.001 0.000 0.231 101 S C 0.653 175.323 174.600 0.117 0.000 0.987 101 S CA -0.405 57.834 58.200 0.066 0.000 0.936 101 S CB -1.405 61.815 63.200 0.034 0.000 0.766 101 S HN 0.015 nan 8.310 nan 0.000 0.528 102 F N 3.019 122.970 119.950 0.002 0.000 2.572 102 F HA 0.363 4.890 4.527 -0.001 0.000 0.370 102 F C 0.121 175.879 175.800 -0.069 0.000 1.103 102 F CA -0.186 57.785 58.000 -0.048 0.000 1.286 102 F CB 0.368 39.181 39.000 -0.311 0.000 1.105 102 F HN 0.168 nan 8.300 nan 0.000 0.583 103 D N 3.295 123.092 120.400 -1.005 0.000 2.863 103 D HA 0.234 4.873 4.640 -0.001 0.000 0.245 103 D C 0.303 176.003 176.300 -1.000 0.000 1.211 103 D CA -0.432 53.170 54.000 -0.663 0.000 0.888 103 D CB 0.867 41.507 40.800 -0.267 0.000 1.483 103 D HN 0.607 nan 8.370 nan 0.000 0.533 104 H N 2.051 120.844 119.070 -0.461 0.000 2.289 104 H HA -0.047 4.509 4.556 -0.000 0.000 0.296 104 H C 2.105 177.271 175.328 -0.270 0.000 1.091 104 H CA 2.145 58.036 56.048 -0.261 0.000 1.274 104 H CB 0.177 29.937 29.762 -0.002 0.000 1.364 104 H HN 0.540 nan 8.280 nan 0.000 0.490 105 G N -0.519 108.255 108.800 -0.042 0.000 2.459 105 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 105 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 105 G C 1.904 176.773 174.900 -0.051 0.000 1.183 105 G CA 1.177 46.260 45.100 -0.028 0.000 0.776 105 G HN 0.364 nan 8.290 nan 0.000 0.552 106 S N -0.608 115.033 115.700 -0.097 0.000 2.368 106 S HA -0.197 4.273 4.470 -0.001 0.000 0.225 106 S C 2.352 176.958 174.600 0.009 0.000 1.030 106 S CA 1.147 59.362 58.200 0.025 0.000 0.999 106 S CB -0.661 62.596 63.200 0.095 0.000 0.844 106 S HN 0.559 nan 8.310 nan 0.000 0.459 107 C N 2.571 121.552 119.300 -0.530 0.000 2.432 107 C HA -0.024 4.435 4.460 -0.001 0.000 0.277 107 C C 2.829 177.745 174.990 -0.124 0.000 1.249 107 C CA 0.769 59.267 59.018 -0.868 0.000 1.725 107 C CB -1.165 25.755 27.740 -1.367 0.000 2.028 107 C HN 0.511 nan 8.230 nan 0.000 0.477 108 R N 0.274 120.737 120.500 -0.062 0.000 2.081 108 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 108 R C 2.628 179.038 176.300 0.184 0.000 1.131 108 R CA 1.599 57.759 56.100 0.100 0.000 0.960 108 R CB -0.889 29.450 30.300 0.065 0.000 0.856 108 R HN 0.617 nan 8.270 nan 0.000 0.436 109 S N 0.630 116.418 115.700 0.146 0.000 2.356 109 S HA -0.180 4.290 4.470 -0.001 0.000 0.223 109 S C 1.733 176.457 174.600 0.206 0.000 1.032 109 S CA 1.170 59.455 58.200 0.142 0.000 1.005 109 S CB -0.293 62.979 63.200 0.119 0.000 0.867 109 S HN 0.364 nan 8.310 nan 0.000 0.449 110 F N 0.798 120.883 119.950 0.225 0.000 2.069 110 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 110 F C 1.882 177.880 175.800 0.329 0.000 1.113 110 F CA 2.018 60.250 58.000 0.386 0.000 1.214 110 F CB -0.567 38.820 39.000 0.645 0.000 0.978 110 F HN 0.353 nan 8.300 nan 0.000 0.474 111 F N 0.737 121.011 119.950 0.541 0.000 2.146 111 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 111 F C 2.544 178.430 175.800 0.143 0.000 1.096 111 F CA 1.847 60.075 58.000 0.380 0.000 1.275 111 F CB -0.825 38.368 39.000 0.320 0.000 1.008 111 F HN -0.066 nan 8.300 nan 0.000 0.480 112 S N -0.818 114.957 115.700 0.124 0.000 2.359 112 S HA -0.250 4.219 4.470 -0.001 0.000 0.224 112 S C 2.248 176.738 174.600 -0.183 0.000 1.035 112 S CA 1.507 59.692 58.200 -0.026 0.000 1.018 112 S CB -0.784 62.433 63.200 0.028 0.000 0.876 112 S HN 0.495 nan 8.310 nan 0.000 0.448 113 S N 0.334 115.870 115.700 -0.274 0.000 2.357 113 S HA -0.091 4.378 4.470 -0.001 0.000 0.221 113 S C 1.566 175.826 174.600 -0.566 0.000 1.031 113 S CA 0.874 58.782 58.200 -0.486 0.000 0.982 113 S CB -0.283 62.470 63.200 -0.744 0.000 0.853 113 S HN 0.640 nan 8.310 nan 0.000 0.458 114 H N -0.102 118.779 119.070 -0.315 0.000 2.750 114 H HA 0.358 4.914 4.556 -0.000 0.000 0.263 114 H C 1.458 176.605 175.328 -0.302 0.000 0.964 114 H CA 0.504 56.343 56.048 -0.348 0.000 1.205 114 H CB -0.006 29.417 29.762 -0.565 0.000 1.454 114 H HN 0.551 nan 8.280 nan 0.000 0.503 115 G N 1.749 110.334 108.800 -0.358 0.000 2.750 115 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.228 115 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.228 115 G C -0.432 174.369 174.900 -0.165 0.000 1.367 115 G CA -0.260 44.514 45.100 -0.543 0.000 0.871 115 G HN 0.321 nan 8.290 nan 0.000 0.560 116 L N 1.354 122.649 121.223 0.120 0.000 2.559 116 L HA 0.549 4.889 4.340 -0.001 0.000 0.274 116 L C 1.085 178.261 176.870 0.511 0.000 1.205 116 L CA 2.285 57.461 54.840 0.560 0.000 0.907 116 L CB 0.191 42.565 42.059 0.525 0.000 1.153 116 L HN 2.102 nan 8.230 nan 0.000 0.490 117 G N 3.235 112.433 108.800 0.663 0.000 2.430 117 G HA2 0.408 4.368 3.960 -0.001 0.000 0.300 117 G HA3 0.408 4.368 3.960 -0.001 0.000 0.300 117 G C -1.775 173.339 174.900 0.358 0.000 1.330 117 G CA -0.570 44.850 45.100 0.533 0.000 0.813 117 G HN 0.440 nan 8.290 nan 0.000 0.487 118 V N 1.102 121.035 119.914 0.032 0.000 2.455 118 V HA 0.319 4.439 4.120 -0.001 0.000 0.273 118 V C 1.527 177.493 176.094 -0.213 0.000 1.045 118 V CA 0.088 62.175 62.300 -0.355 0.000 0.976 118 V CB 1.094 32.638 31.823 -0.465 0.000 0.993 118 V HN 0.864 nan 8.190 nan 0.000 0.475 119 R N 4.775 124.926 120.500 -0.582 0.000 2.090 119 R HA 0.349 4.689 4.340 -0.001 0.000 0.219 119 R C 0.544 176.480 176.300 -0.607 0.000 1.100 119 R CA 1.251 56.808 56.100 -0.906 0.000 0.991 119 R CB 0.158 29.303 30.300 -1.924 0.000 0.893 119 R HN 0.737 nan 8.270 nan 0.000 0.443 120 A N 0.457 122.970 122.820 -0.511 0.000 2.359 120 A HA 0.611 4.931 4.320 -0.001 0.000 0.303 120 A C -1.391 176.026 177.584 -0.278 0.000 1.066 120 A CA -0.736 51.087 52.037 -0.357 0.000 0.730 120 A CB 1.985 20.805 19.000 -0.301 0.000 1.211 120 A HN 0.019 nan 8.150 nan 0.000 0.439 121 V N 2.401 122.184 119.914 -0.217 0.000 2.348 121 V HA 0.554 4.673 4.120 -0.001 0.000 0.270 121 V C 0.645 176.682 176.094 -0.094 0.000 1.037 121 V CA -0.028 62.195 62.300 -0.128 0.000 0.872 121 V CB 0.815 32.609 31.823 -0.048 0.000 1.002 121 V HN 1.086 nan 8.190 nan 0.000 0.464 122 A N 7.392 130.128 122.820 -0.139 0.000 2.276 122 A HA 0.874 5.194 4.320 -0.001 0.000 0.316 122 A C -0.363 177.265 177.584 0.072 0.000 1.229 122 A CA -0.541 51.366 52.037 -0.217 0.000 0.851 122 A CB 0.522 18.983 19.000 -0.899 0.000 1.165 122 A HN 0.950 nan 8.150 nan 0.000 0.513 123 I N -0.518 120.133 120.570 0.134 0.000 2.530 123 I HA 0.596 4.766 4.170 -0.001 0.000 0.297 123 I C -0.118 176.122 176.117 0.206 0.000 1.011 123 I CA -0.679 60.755 61.300 0.224 0.000 1.107 123 I CB 1.882 40.020 38.000 0.230 0.000 1.285 123 I HN 0.689 nan 8.210 nan 0.000 0.436 124 E N 5.246 125.575 120.200 0.215 0.000 2.259 124 E HA 0.468 4.818 4.350 -0.001 0.000 0.281 124 E C -0.812 175.887 176.600 0.165 0.000 1.037 124 E CA -0.625 55.881 56.400 0.176 0.000 0.854 124 E CB 1.424 31.267 29.700 0.238 0.000 1.051 124 E HN 0.639 nan 8.360 nan 0.000 0.409 125 V N 1.035 121.031 119.914 0.137 0.000 3.155 125 V HA 0.344 4.464 4.120 -0.001 0.000 0.313 125 V C 1.013 177.158 176.094 0.084 0.000 1.162 125 V CA -0.620 61.751 62.300 0.118 0.000 1.048 125 V CB 1.672 33.539 31.823 0.074 0.000 1.092 125 V HN 0.904 nan 8.190 nan 0.000 0.447 126 E N 0.167 120.411 120.200 0.074 0.000 2.072 126 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 126 E C 0.031 176.645 176.600 0.024 0.000 0.982 126 E CA 1.473 57.906 56.400 0.056 0.000 0.803 126 E CB 0.270 30.003 29.700 0.056 0.000 0.755 126 E HN 0.866 nan 8.360 nan 0.000 0.453 127 D N -1.457 118.935 120.400 -0.013 0.000 2.478 127 D HA 0.234 4.874 4.640 -0.001 0.000 0.240 127 D C -0.078 176.154 176.300 -0.113 0.000 1.364 127 D CA 0.089 54.060 54.000 -0.048 0.000 0.987 127 D CB 1.464 42.241 40.800 -0.037 0.000 1.328 127 D HN 0.112 nan 8.370 nan 0.000 0.584 128 A N 3.457 126.219 122.820 -0.096 0.000 1.930 128 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 128 A C 1.802 179.336 177.584 -0.082 0.000 1.175 128 A CA 1.555 53.535 52.037 -0.095 0.000 0.627 128 A CB -0.256 18.718 19.000 -0.044 0.000 0.815 128 A HN 0.655 nan 8.150 nan 0.000 0.443 129 E N -0.280 119.876 120.200 -0.074 0.000 2.051 129 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 129 E C 2.165 178.747 176.600 -0.029 0.000 0.991 129 E CA 1.415 57.790 56.400 -0.040 0.000 0.799 129 E CB -0.230 29.442 29.700 -0.047 0.000 0.748 129 E HN 0.519 nan 8.360 nan 0.000 0.449 130 S N -0.457 115.191 115.700 -0.086 0.000 2.368 130 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 130 S C 2.023 176.462 174.600 -0.268 0.000 1.030 130 S CA 1.325 59.458 58.200 -0.113 0.000 0.999 130 S CB -0.385 62.766 63.200 -0.081 0.000 0.844 130 S HN 0.459 nan 8.310 nan 0.000 0.459 131 A N 0.351 122.852 122.820 -0.531 0.000 1.930 131 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 131 A C 1.969 179.029 177.584 -0.873 0.000 1.175 131 A CA 1.495 52.734 52.037 -1.329 0.000 0.627 131 A CB -1.004 16.792 19.000 -2.006 0.000 0.815 131 A HN 0.676 nan 8.150 nan 0.000 0.443 132 F N 1.306 120.989 119.950 -0.446 0.000 2.075 132 F HA -0.164 4.362 4.527 -0.001 0.000 0.297 132 F C 2.599 178.320 175.800 -0.132 0.000 1.113 132 F CA 1.993 59.922 58.000 -0.117 0.000 1.218 132 F CB -0.403 38.580 39.000 -0.028 0.000 0.984 132 F HN 0.205 nan 8.300 nan 0.000 0.472 133 S N 1.196 116.900 115.700 0.006 0.000 2.359 133 S HA -0.236 4.234 4.470 -0.001 0.000 0.223 133 S C 2.097 176.612 174.600 -0.141 0.000 1.039 133 S CA 1.987 60.151 58.200 -0.059 0.000 1.042 133 S CB -0.710 62.499 63.200 0.015 0.000 0.915 133 S HN 0.431 nan 8.310 nan 0.000 0.439 134 I N 1.288 121.784 120.570 -0.123 0.000 2.315 134 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 134 I C 2.446 178.551 176.117 -0.021 0.000 1.117 134 I CA 0.820 62.093 61.300 -0.044 0.000 1.404 134 I CB -0.451 37.578 38.000 0.048 0.000 1.071 134 I HN 0.206 nan 8.210 nan 0.000 0.419 135 S N 0.553 116.204 115.700 -0.081 0.000 2.348 135 S HA -0.144 4.326 4.470 -0.001 0.000 0.221 135 S C 2.129 176.625 174.600 -0.173 0.000 1.033 135 S CA 1.407 59.615 58.200 0.013 0.000 1.010 135 S CB -0.345 62.859 63.200 0.005 0.000 0.891 135 S HN 0.224 nan 8.310 nan 0.000 0.442 136 V N 2.181 121.877 119.914 -0.363 0.000 2.343 136 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 136 V C 2.653 178.643 176.094 -0.174 0.000 1.051 136 V CA 1.598 63.684 62.300 -0.355 0.000 1.036 136 V CB -1.318 30.189 31.823 -0.526 0.000 0.654 136 V HN 0.538 nan 8.190 nan 0.000 0.451 137 A N 0.205 122.946 122.820 -0.131 0.000 1.978 137 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 137 A C 1.778 179.346 177.584 -0.026 0.000 1.170 137 A CA 1.901 53.901 52.037 -0.061 0.000 0.636 137 A CB -0.556 18.419 19.000 -0.041 0.000 0.810 137 A HN 0.628 nan 8.150 nan 0.000 0.448 138 N N -0.830 117.864 118.700 -0.010 0.000 2.327 138 N HA 0.251 4.990 4.740 -0.001 0.000 0.231 138 N C 0.851 176.391 175.510 0.051 0.000 1.130 138 N CA 0.784 53.852 53.050 0.030 0.000 0.845 138 N CB 0.575 39.096 38.487 0.057 0.000 1.073 138 N HN 0.635 nan 8.380 nan 0.000 0.496 139 G N 0.132 108.943 108.800 0.018 0.000 2.176 139 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.232 139 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.232 139 G C 0.267 175.204 174.900 0.062 0.000 0.986 139 G CA -0.002 45.136 45.100 0.064 0.000 0.643 139 G HN 0.540 nan 8.290 nan 0.000 0.522 140 A N 0.255 122.979 122.820 -0.159 0.000 2.425 140 A HA 0.653 4.973 4.320 -0.001 0.000 0.249 140 A C 0.602 178.061 177.584 -0.209 0.000 1.084 140 A CA 0.035 51.789 52.037 -0.470 0.000 0.781 140 A CB 0.199 18.494 19.000 -1.177 0.000 1.019 140 A HN 0.784 nan 8.150 nan 0.000 0.490 141 I N 4.595 125.138 120.570 -0.045 0.000 2.379 141 I HA 0.192 4.362 4.170 -0.001 0.000 0.290 141 I C -1.798 174.248 176.117 -0.119 0.000 1.063 141 I CA -1.733 59.530 61.300 -0.062 0.000 1.351 141 I CB 1.046 39.025 38.000 -0.034 0.000 1.410 141 I HN 0.471 nan 8.210 nan 0.000 0.505 142 P HA 0.004 nan 4.420 nan 0.000 0.268 142 P C 0.046 177.380 177.300 0.057 0.000 1.205 142 P CA 0.081 63.181 63.100 0.000 0.000 0.771 142 P CB 1.688 33.441 31.700 0.088 0.000 0.858 143 S N 1.332 117.092 115.700 0.099 0.000 2.807 143 S HA 0.165 4.635 4.470 -0.001 0.000 0.247 143 S C 0.435 175.056 174.600 0.036 0.000 1.078 143 S CA 0.298 58.520 58.200 0.038 0.000 0.867 143 S CB 0.082 63.270 63.200 -0.020 0.000 0.797 143 S HN 0.551 nan 8.310 nan 0.000 0.515 144 S N 2.217 117.934 115.700 0.028 0.000 2.572 144 S HA 0.650 5.120 4.470 -0.001 0.000 0.274 144 S C -3.109 171.337 174.600 -0.256 0.000 1.150 144 S CA -1.447 56.715 58.200 -0.065 0.000 0.944 144 S CB 1.910 65.070 63.200 -0.068 0.000 1.071 144 S HN 0.254 nan 8.310 nan 0.000 0.479 145 P HA 0.353 nan 4.420 nan 0.000 0.274 145 P C -2.887 174.026 177.300 -0.646 0.000 1.246 145 P CA -1.661 60.965 63.100 -0.791 0.000 0.795 145 P CB -0.823 30.645 31.700 -0.386 0.000 1.006 146 P HA 0.167 nan 4.420 nan 0.000 0.263 146 P C -0.484 176.673 177.300 -0.238 0.000 1.195 146 P CA 0.877 63.743 63.100 -0.389 0.000 0.762 146 P CB -0.025 31.495 31.700 -0.300 0.000 0.799 147 I N 3.392 123.857 120.570 -0.175 0.000 2.498 147 I HA 0.218 4.388 4.170 -0.001 0.000 0.290 147 I C -0.462 175.593 176.117 -0.104 0.000 1.032 147 I CA -0.862 60.367 61.300 -0.118 0.000 1.073 147 I CB 2.276 40.221 38.000 -0.091 0.000 1.251 147 I HN -0.013 nan 8.210 nan 0.000 0.426 148 V N 6.846 126.710 119.914 -0.083 0.000 2.406 148 V HA 0.356 4.476 4.120 -0.001 0.000 0.272 148 V C 0.006 176.064 176.094 -0.061 0.000 1.043 148 V CA -0.550 61.703 62.300 -0.078 0.000 0.915 148 V CB 0.886 32.672 31.823 -0.063 0.000 0.988 148 V HN 0.414 nan 8.190 nan 0.000 0.466 149 L N 4.611 125.791 121.223 -0.071 0.000 2.264 149 L HA 0.473 4.812 4.340 -0.001 0.000 0.289 149 L C 0.940 177.791 176.870 -0.032 0.000 1.044 149 L CA -0.563 54.251 54.840 -0.044 0.000 0.807 149 L CB 0.454 42.484 42.059 -0.048 0.000 1.192 149 L HN 0.779 nan 8.230 nan 0.000 0.425 150 N N 2.752 121.445 118.700 -0.011 0.000 2.708 150 N HA -0.261 4.478 4.740 -0.001 0.000 0.251 150 N C 0.142 175.650 175.510 -0.004 0.000 1.017 150 N CA 1.201 54.251 53.050 -0.000 0.000 0.742 150 N CB -0.795 37.701 38.487 0.015 0.000 0.943 150 N HN 0.853 nan 8.380 nan 0.000 0.539 151 E N -3.239 116.952 120.200 -0.015 0.000 2.494 151 E HA -0.311 4.039 4.350 -0.001 0.000 0.249 151 E C 0.604 177.195 176.600 -0.015 0.000 1.184 151 E CA 0.748 57.139 56.400 -0.016 0.000 0.727 151 E CB -1.458 28.238 29.700 -0.005 0.000 1.281 151 E HN 0.680 nan 8.360 nan 0.000 0.405 152 A N -0.989 121.814 122.820 -0.029 0.000 1.895 152 A HA 0.360 4.679 4.320 -0.001 0.000 0.198 152 A C 0.303 177.840 177.584 -0.080 0.000 1.709 152 A CA 0.322 52.348 52.037 -0.018 0.000 1.194 152 A CB 1.303 20.313 19.000 0.016 0.000 1.260 152 A HN 0.060 nan 8.150 nan 0.000 0.441 153 V N 0.980 120.801 119.914 -0.156 0.000 2.789 153 V HA 0.582 4.702 4.120 -0.001 0.000 0.311 153 V C -0.795 175.145 176.094 -0.257 0.000 1.073 153 V CA -0.413 61.687 62.300 -0.334 0.000 0.921 153 V CB 1.927 33.450 31.823 -0.499 0.000 1.009 153 V HN 0.247 nan 8.190 nan 0.000 0.426 154 T N 5.331 119.718 114.554 -0.280 0.000 2.792 154 T HA 0.676 5.026 4.350 -0.001 0.000 0.280 154 T C -0.619 173.963 174.700 -0.196 0.000 0.990 154 T CA -0.161 61.823 62.100 -0.193 0.000 0.960 154 T CB 1.392 70.177 68.868 -0.139 0.000 0.939 154 T HN 0.585 nan 8.240 nan 0.000 0.439 155 I N 2.455 122.929 120.570 -0.160 0.000 2.545 155 I HA 0.802 4.972 4.170 -0.001 0.000 0.292 155 I C -1.147 174.893 176.117 -0.129 0.000 1.040 155 I CA -0.712 60.510 61.300 -0.130 0.000 1.068 155 I CB 1.171 39.100 38.000 -0.117 0.000 1.251 155 I HN 0.792 nan 8.210 nan 0.000 0.424 156 A N 5.908 128.672 122.820 -0.093 0.000 2.606 156 A HA 0.780 5.100 4.320 -0.001 0.000 0.293 156 A C -1.614 175.913 177.584 -0.095 0.000 1.082 156 A CA -0.573 51.382 52.037 -0.137 0.000 0.685 156 A CB 1.838 20.760 19.000 -0.131 0.000 1.284 156 A HN 0.716 nan 8.150 nan 0.000 0.408 157 E N -0.083 120.073 120.200 -0.073 0.000 2.292 157 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 157 E C -1.024 175.564 176.600 -0.021 0.000 0.881 157 E CA -0.889 55.434 56.400 -0.128 0.000 0.754 157 E CB 2.642 32.265 29.700 -0.129 0.000 1.201 157 E HN 0.883 nan 8.360 nan 0.000 0.425 158 V N -1.083 118.715 119.914 -0.193 0.000 3.001 158 V HA 0.553 4.673 4.120 -0.001 0.000 0.314 158 V C -0.432 175.549 176.094 -0.189 0.000 1.099 158 V CA -1.237 60.936 62.300 -0.211 0.000 0.989 158 V CB 1.678 33.228 31.823 -0.454 0.000 1.040 158 V HN 0.518 nan 8.190 nan 0.000 0.434 159 K N 1.334 121.664 120.400 -0.116 0.000 2.401 159 K HA 0.274 4.593 4.320 -0.001 0.000 0.278 159 K C 0.067 176.710 176.600 0.072 0.000 1.018 159 K CA -0.283 55.984 56.287 -0.032 0.000 0.981 159 K CB 1.257 33.754 32.500 -0.004 0.000 0.933 159 K HN 0.649 nan 8.250 nan 0.000 0.477 160 L N 3.737 124.952 121.223 -0.014 0.000 2.416 160 L HA 0.155 4.495 4.340 -0.001 0.000 0.188 160 L C -0.544 176.315 176.870 -0.018 0.000 1.145 160 L CA 1.177 55.973 54.840 -0.072 0.000 0.826 160 L CB 0.218 41.973 42.059 -0.506 0.000 1.064 160 L HN 0.680 nan 8.230 nan 0.000 0.490 161 Y N -2.451 117.927 120.300 0.130 0.000 2.558 161 Y HA 0.639 5.188 4.550 -0.001 0.000 0.333 161 Y C 0.442 176.359 175.900 0.028 0.000 1.125 161 Y CA -1.580 56.563 58.100 0.073 0.000 1.039 161 Y CB -0.133 38.367 38.460 0.068 0.000 1.331 161 Y HN 0.408 nan 8.280 nan 0.000 0.456 162 G N 1.491 110.426 108.800 0.225 0.000 2.634 162 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.309 162 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.309 162 G C -0.009 174.957 174.900 0.110 0.000 1.265 162 G CA 0.934 46.115 45.100 0.135 0.000 0.998 162 G HN 0.824 nan 8.290 nan 0.000 0.551 163 D N 0.503 120.958 120.400 0.091 0.000 2.424 163 D HA 0.331 4.970 4.640 -0.001 0.000 0.220 163 D C 0.635 177.044 176.300 0.183 0.000 1.150 163 D CA 0.144 54.254 54.000 0.184 0.000 0.831 163 D CB 0.646 41.665 40.800 0.365 0.000 0.981 163 D HN 0.310 nan 8.370 nan 0.000 0.500 164 V N 1.680 121.651 119.914 0.095 0.000 2.546 164 V HA 0.239 4.359 4.120 -0.001 0.000 0.284 164 V C 0.670 176.675 176.094 -0.148 0.000 1.050 164 V CA -0.777 61.505 62.300 -0.029 0.000 0.981 164 V CB 1.604 33.426 31.823 -0.001 0.000 0.990 164 V HN -0.003 nan 8.190 nan 0.000 0.474 165 V N 3.543 123.326 119.914 -0.218 0.000 2.667 165 V HA 0.698 4.818 4.120 -0.001 0.000 0.308 165 V C -0.535 175.414 176.094 -0.242 0.000 1.048 165 V CA -1.062 61.106 62.300 -0.219 0.000 0.928 165 V CB 1.732 33.421 31.823 -0.224 0.000 1.004 165 V HN 0.634 nan 8.190 nan 0.000 0.444 166 L N 3.989 125.072 121.223 -0.233 0.000 2.260 166 L HA 0.546 4.886 4.340 -0.001 0.000 0.289 166 L C 0.214 176.832 176.870 -0.420 0.000 1.057 166 L CA -0.032 54.660 54.840 -0.247 0.000 0.811 166 L CB 0.668 42.649 42.059 -0.131 0.000 1.184 166 L HN 0.945 nan 8.230 nan 0.000 0.429 167 R N 4.632 124.932 120.500 -0.334 0.000 2.346 167 R HA 0.357 4.697 4.340 -0.001 0.000 0.311 167 R C -1.484 174.661 176.300 -0.258 0.000 0.983 167 R CA -0.474 55.432 56.100 -0.323 0.000 0.880 167 R CB 0.668 30.845 30.300 -0.205 0.000 1.100 167 R HN 0.637 nan 8.270 nan 0.000 0.453 168 Y N 3.186 123.462 120.300 -0.040 0.000 2.330 168 Y HA 0.407 4.957 4.550 -0.000 0.000 0.336 168 Y C -0.140 175.695 175.900 -0.107 0.000 1.036 168 Y CA -1.099 56.971 58.100 -0.049 0.000 1.125 168 Y CB 2.017 40.440 38.460 -0.062 0.000 1.194 168 Y HN 0.154 nan 8.280 nan 0.000 0.469 169 V N 2.892 122.827 119.914 0.036 0.000 2.588 169 V HA 0.564 4.684 4.120 -0.001 0.000 0.304 169 V C -0.653 175.375 176.094 -0.111 0.000 1.042 169 V CA -0.796 61.417 62.300 -0.145 0.000 0.877 169 V CB 1.769 33.396 31.823 -0.325 0.000 0.996 169 V HN 0.826 nan 8.190 nan 0.000 0.425 170 S N 3.534 119.109 115.700 -0.208 0.000 2.541 170 S HA 0.815 5.285 4.470 -0.001 0.000 0.280 170 S C -1.550 172.907 174.600 -0.239 0.000 1.112 170 S CA -0.761 57.383 58.200 -0.093 0.000 0.925 170 S CB 1.573 64.745 63.200 -0.046 0.000 1.067 170 S HN 0.440 nan 8.310 nan 0.000 0.479 171 Y N 1.710 121.988 120.300 -0.036 0.000 2.352 171 Y HA 0.493 5.042 4.550 -0.001 0.000 0.339 171 Y C 1.469 177.364 175.900 -0.010 0.000 0.992 171 Y CA -0.993 57.093 58.100 -0.024 0.000 1.100 171 Y CB 1.905 40.362 38.460 -0.006 0.000 1.192 171 Y HN 0.910 nan 8.280 nan 0.000 0.458 172 K N 2.446 122.903 120.400 0.096 0.000 1.969 172 K HA -0.038 4.282 4.320 -0.001 0.000 0.216 172 K C 0.601 177.256 176.600 0.092 0.000 1.048 172 K CA 1.482 57.811 56.287 0.069 0.000 0.948 172 K CB -0.221 32.303 32.500 0.040 0.000 0.726 172 K HN 0.761 nan 8.250 nan 0.000 0.442 181 F N 2.384 122.356 119.950 0.037 0.000 2.061 181 F HA 0.409 4.935 4.527 -0.001 0.000 0.283 181 F C 0.605 176.448 175.800 0.070 0.000 1.218 181 F CA 1.065 59.054 58.000 -0.017 0.000 1.123 181 F CB 0.068 38.910 39.000 -0.262 0.000 1.004 181 F HN 0.124 nan 8.300 nan 0.000 0.493 182 L N 0.161 121.157 121.223 -0.379 0.000 2.309 182 L HA 0.403 4.743 4.340 -0.001 0.000 0.261 182 L C -2.406 174.532 176.870 0.113 0.000 1.021 182 L CA -2.192 52.492 54.840 -0.260 0.000 0.823 182 L CB 1.856 43.657 42.059 -0.430 0.000 1.366 182 L HN 0.046 nan 8.230 nan 0.000 0.423 183 P HA 0.196 nan 4.420 nan 0.000 0.275 183 P C 0.518 177.940 177.300 0.204 0.000 1.227 183 P CA 0.389 63.572 63.100 0.138 0.000 0.781 183 P CB 1.242 32.982 31.700 0.066 0.000 0.906 184 G N 1.318 110.223 108.800 0.176 0.000 2.232 184 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 184 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 184 G C -0.176 174.775 174.900 0.086 0.000 0.996 184 G CA -0.538 44.626 45.100 0.106 0.000 0.626 184 G HN 0.408 nan 8.290 nan 0.000 0.509 185 F N 2.594 122.600 119.950 0.095 0.000 2.412 185 F HA 0.540 5.067 4.527 -0.000 0.000 0.348 185 F C 0.944 176.798 175.800 0.091 0.000 1.102 185 F CA -0.261 57.814 58.000 0.125 0.000 1.196 185 F CB 0.881 40.031 39.000 0.250 0.000 1.144 185 F HN 0.052 nan 8.300 nan 0.000 0.541 186 E N 2.518 122.831 120.200 0.187 0.000 2.214 186 E HA 0.336 4.686 4.350 -0.001 0.000 0.274 186 E C -0.475 176.187 176.600 0.104 0.000 0.977 186 E CA -1.088 55.381 56.400 0.116 0.000 0.827 186 E CB 1.930 31.663 29.700 0.055 0.000 1.130 186 E HN 0.464 nan 8.360 nan 0.000 0.394 187 R N 1.123 121.662 120.500 0.065 0.000 2.490 187 R HA 0.168 4.508 4.340 -0.001 0.000 0.280 187 R C -0.622 175.646 176.300 -0.053 0.000 1.077 187 R CA -0.319 55.793 56.100 0.019 0.000 1.065 187 R CB 0.696 31.009 30.300 0.022 0.000 1.003 187 R HN 0.244 nan 8.270 nan 0.000 0.470 188 V N 5.024 124.848 119.914 -0.150 0.000 2.408 188 V HA 0.035 4.154 4.120 -0.001 0.000 0.267 188 V C 0.288 176.307 176.094 -0.126 0.000 1.047 188 V CA -0.214 61.942 62.300 -0.239 0.000 0.937 188 V CB 0.963 32.415 31.823 -0.619 0.000 0.999 188 V HN 0.812 nan 8.190 nan 0.000 0.472 189 E N 3.722 123.880 120.200 -0.070 0.000 2.653 189 E HA -0.119 4.231 4.350 -0.001 0.000 0.264 189 E C 0.537 177.125 176.600 -0.021 0.000 0.949 189 E CA 0.084 56.467 56.400 -0.029 0.000 0.953 189 E CB 0.571 30.267 29.700 -0.006 0.000 0.925 189 E HN 0.619 nan 8.360 nan 0.000 0.475 190 D N 2.857 123.250 120.400 -0.012 0.000 2.190 190 D HA -0.214 4.426 4.640 -0.001 0.000 0.200 190 D C 1.694 178.007 176.300 0.021 0.000 0.992 190 D CA 1.512 55.509 54.000 -0.005 0.000 0.854 190 D CB -0.041 40.750 40.800 -0.015 0.000 0.936 190 D HN 0.548 nan 8.370 nan 0.000 0.462 191 A N 0.823 123.662 122.820 0.032 0.000 1.908 191 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 191 A C 2.449 180.093 177.584 0.099 0.000 1.181 191 A CA 1.769 53.841 52.037 0.058 0.000 0.627 191 A CB -0.396 18.633 19.000 0.047 0.000 0.818 191 A HN 0.170 nan 8.150 nan 0.000 0.445 192 S N -0.854 114.904 115.700 0.098 0.000 2.496 192 S HA 0.061 4.530 4.470 -0.001 0.000 0.224 192 S C 1.191 175.918 174.600 0.211 0.000 0.996 192 S CA 0.656 58.950 58.200 0.157 0.000 0.927 192 S CB -0.035 63.264 63.200 0.166 0.000 0.774 192 S HN 0.437 nan 8.310 nan 0.000 0.524 193 S N 1.785 117.560 115.700 0.126 0.000 3.489 193 S HA 0.383 4.852 4.470 -0.001 0.000 0.227 193 S C -0.347 174.347 174.600 0.156 0.000 1.360 193 S CA -0.777 57.498 58.200 0.126 0.000 0.934 193 S CB -0.781 62.419 63.200 0.001 0.000 1.410 193 S HN 0.317 nan 8.310 nan 0.000 0.483 194 F N 5.347 125.354 119.950 0.096 0.000 2.572 194 F HA 0.325 4.852 4.527 -0.001 0.000 0.370 194 F C -1.651 174.202 175.800 0.088 0.000 1.103 194 F CA -1.620 56.432 58.000 0.087 0.000 1.286 194 F CB 0.905 39.965 39.000 0.100 0.000 1.105 194 F HN 0.351 nan 8.300 nan 0.000 0.583 195 P HA 0.128 nan 4.420 nan 0.000 0.214 195 P C -0.600 176.773 177.300 0.121 0.000 1.826 195 P CA 0.158 63.232 63.100 -0.042 0.000 0.977 195 P CB -0.270 31.336 31.700 -0.157 0.000 1.930 196 L N 1.124 122.537 121.223 0.318 0.000 2.483 196 L HA 0.258 4.598 4.340 -0.001 0.000 0.276 196 L C 0.698 177.604 176.870 0.060 0.000 1.213 196 L CA 0.803 55.805 54.840 0.271 0.000 0.843 196 L CB 0.095 42.279 42.059 0.208 0.000 1.107 196 L HN 0.164 nan 8.230 nan 0.000 0.487 197 D N 0.652 121.076 120.400 0.041 0.000 2.301 197 D HA 0.121 4.761 4.640 -0.001 0.000 0.203 197 D C -0.697 175.703 176.300 0.167 0.000 1.300 197 D CA -0.385 53.613 54.000 -0.004 0.000 0.899 197 D CB 0.253 41.076 40.800 0.039 0.000 1.597 197 D HN 0.396 nan 8.370 nan 0.000 0.538 198 Y N 2.152 122.463 120.300 0.019 0.000 2.524 198 Y HA 0.417 4.967 4.550 -0.001 0.000 0.266 198 Y C 1.890 177.787 175.900 -0.004 0.000 1.180 198 Y CA -0.412 57.690 58.100 0.003 0.000 1.244 198 Y CB 1.182 39.634 38.460 -0.014 0.000 1.125 198 Y HN 0.601 nan 8.280 nan 0.000 0.524 199 G N 0.996 109.856 108.800 0.100 0.000 2.201 199 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.212 199 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.212 199 G C 0.010 174.914 174.900 0.007 0.000 0.994 199 G CA -0.507 44.620 45.100 0.045 0.000 0.644 199 G HN 0.252 nan 8.290 nan 0.000 0.508 200 I N 0.837 121.401 120.570 -0.010 0.000 2.588 200 I HA 0.330 4.500 4.170 -0.001 0.000 0.283 200 I C 1.546 177.627 176.117 -0.060 0.000 1.119 200 I CA -0.193 61.079 61.300 -0.046 0.000 1.419 200 I CB 0.914 38.866 38.000 -0.080 0.000 1.394 200 I HN 0.014 nan 8.210 nan 0.000 0.562 201 R N 4.626 125.092 120.500 -0.057 0.000 2.470 201 R HA 0.263 4.603 4.340 -0.001 0.000 0.210 201 R C -0.027 176.245 176.300 -0.046 0.000 0.873 201 R CA 0.117 56.187 56.100 -0.050 0.000 1.015 201 R CB 0.631 30.908 30.300 -0.038 0.000 1.348 201 R HN 0.733 nan 8.270 nan 0.000 0.650 202 R N -0.538 119.937 120.500 -0.042 0.000 2.712 202 R HA 0.321 4.660 4.340 -0.001 0.000 0.272 202 R C -1.529 174.760 176.300 -0.019 0.000 1.032 202 R CA -0.850 55.241 56.100 -0.016 0.000 0.874 202 R CB 0.478 30.792 30.300 0.023 0.000 1.256 202 R HN -0.097 nan 8.270 nan 0.000 0.468 203 L N 1.999 123.223 121.223 0.001 0.000 2.319 203 L HA 0.236 4.576 4.340 -0.001 0.000 0.280 203 L C 0.362 177.256 176.870 0.040 0.000 1.099 203 L CA 0.550 55.350 54.840 -0.066 0.000 0.828 203 L CB 1.179 43.090 42.059 -0.246 0.000 1.150 203 L HN 0.918 nan 8.230 nan 0.000 0.442 204 D N 2.241 122.649 120.400 0.012 0.000 2.197 204 D HA 0.015 4.654 4.640 -0.001 0.000 0.212 204 D C -0.154 176.338 176.300 0.320 0.000 0.963 204 D CA 1.064 55.158 54.000 0.157 0.000 0.864 204 D CB 0.273 41.154 40.800 0.135 0.000 1.009 204 D HN 0.725 nan 8.370 nan 0.000 0.479 205 H N -2.146 116.969 119.070 0.076 0.000 3.042 205 H HA 0.688 5.244 4.556 -0.001 0.000 0.346 205 H C -1.786 173.457 175.328 -0.141 0.000 1.294 205 H CA -1.259 54.843 56.048 0.089 0.000 1.141 205 H CB 1.002 30.882 29.762 0.197 0.000 1.872 205 H HN -0.013 nan 8.280 nan 0.000 0.541 206 A N 1.952 124.771 122.820 -0.001 0.000 2.353 206 A HA 0.569 4.889 4.320 -0.001 0.000 0.299 206 A C -1.045 176.500 177.584 -0.066 0.000 1.089 206 A CA -0.619 51.332 52.037 -0.144 0.000 0.736 206 A CB 1.403 20.294 19.000 -0.181 0.000 1.195 206 A HN 0.387 nan 8.150 nan 0.000 0.447 207 V N 1.782 121.554 119.914 -0.237 0.000 2.513 207 V HA 0.775 4.895 4.120 -0.001 0.000 0.299 207 V C 0.798 176.752 176.094 -0.234 0.000 1.035 207 V CA -0.129 62.026 62.300 -0.241 0.000 0.889 207 V CB 1.907 33.460 31.823 -0.450 0.000 0.988 207 V HN 1.134 nan 8.190 nan 0.000 0.440 208 G N 2.382 110.996 108.800 -0.310 0.000 2.420 208 G HA2 0.505 4.465 3.960 -0.001 0.000 0.331 208 G HA3 0.505 4.465 3.960 -0.001 0.000 0.331 208 G C -0.824 173.699 174.900 -0.627 0.000 1.168 208 G CA -0.687 43.958 45.100 -0.759 0.000 0.936 208 G HN 0.710 nan 8.290 nan 0.000 0.479 209 N N -0.268 118.043 118.700 -0.648 0.000 2.408 209 N HA 0.561 5.301 4.740 -0.001 0.000 0.280 209 N C -0.306 175.006 175.510 -0.329 0.000 1.002 209 N CA -0.612 52.145 53.050 -0.489 0.000 0.907 209 N CB 2.326 40.375 38.487 -0.730 0.000 1.161 209 N HN 0.478 nan 8.380 nan 0.000 0.488 210 V N 0.819 120.613 119.914 -0.200 0.000 3.102 210 V HA 0.580 4.700 4.120 -0.001 0.000 0.312 210 V C -2.165 173.918 176.094 -0.017 0.000 1.135 210 V CA -1.720 60.527 62.300 -0.089 0.000 1.022 210 V CB 2.136 33.914 31.823 -0.075 0.000 1.056 210 V HN 0.446 nan 8.190 nan 0.000 0.436 211 P HA 0.083 nan 4.420 nan 0.000 0.218 211 P C 0.170 177.503 177.300 0.054 0.000 1.152 211 P CA 1.044 64.181 63.100 0.061 0.000 0.826 211 P CB 0.382 32.123 31.700 0.068 0.000 0.790 212 E N -0.812 119.409 120.200 0.035 0.000 2.255 212 E HA 0.176 4.525 4.350 -0.001 0.000 0.256 212 E C 0.218 176.831 176.600 0.022 0.000 0.887 212 E CA -0.512 55.907 56.400 0.032 0.000 0.782 212 E CB 1.817 31.539 29.700 0.036 0.000 1.214 212 E HN -0.178 nan 8.360 nan 0.000 0.417 213 L N 3.617 124.846 121.223 0.010 0.000 2.027 213 L HA 0.011 4.350 4.340 -0.001 0.000 0.206 213 L C 1.940 178.825 176.870 0.025 0.000 1.074 213 L CA 2.531 57.375 54.840 0.007 0.000 0.745 213 L CB -0.701 41.351 42.059 -0.011 0.000 0.898 213 L HN 0.742 nan 8.230 nan 0.000 0.433 214 G N -0.037 108.776 108.800 0.022 0.000 2.631 214 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 214 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 214 G C -0.618 174.311 174.900 0.048 0.000 1.214 214 G CA 1.184 46.300 45.100 0.028 0.000 0.785 214 G HN 0.397 nan 8.290 nan 0.000 0.596 215 P HA 0.051 nan 4.420 nan 0.000 0.218 215 P C 2.092 179.463 177.300 0.119 0.000 1.149 215 P CA 1.799 64.942 63.100 0.073 0.000 0.817 215 P CB -0.157 31.573 31.700 0.050 0.000 0.785 216 A N -0.563 122.326 122.820 0.116 0.000 1.898 216 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 216 A C 2.219 179.920 177.584 0.194 0.000 1.181 216 A CA 1.239 53.388 52.037 0.186 0.000 0.620 216 A CB -1.576 17.514 19.000 0.150 0.000 0.819 216 A HN 0.094 nan 8.150 nan 0.000 0.442 217 L N -0.704 120.587 121.223 0.112 0.000 1.994 217 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 217 L C 2.859 179.767 176.870 0.063 0.000 1.071 217 L CA 1.895 56.779 54.840 0.073 0.000 0.745 217 L CB -1.018 41.066 42.059 0.041 0.000 0.892 217 L HN 0.359 nan 8.230 nan 0.000 0.431 218 T N -1.079 113.523 114.554 0.081 0.000 2.665 218 T HA -0.307 4.042 4.350 -0.001 0.000 0.268 218 T C 1.639 176.404 174.700 0.108 0.000 1.035 218 T CA 2.005 64.151 62.100 0.077 0.000 1.151 218 T CB -0.509 68.410 68.868 0.085 0.000 0.862 218 T HN 0.333 nan 8.240 nan 0.000 0.438 219 Y N 1.926 122.257 120.300 0.053 0.000 2.070 219 Y HA -0.177 4.373 4.550 -0.001 0.000 0.280 219 Y C 2.323 178.285 175.900 0.104 0.000 1.148 219 Y CA 0.985 59.149 58.100 0.106 0.000 1.125 219 Y CB -0.777 37.764 38.460 0.134 0.000 0.975 219 Y HN 0.010 nan 8.280 nan 0.000 0.492 220 V N 0.537 120.347 119.914 -0.173 0.000 2.379 220 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 220 V C 2.706 178.367 176.094 -0.722 0.000 1.044 220 V CA 1.706 63.645 62.300 -0.601 0.000 1.036 220 V CB -1.620 30.058 31.823 -0.243 0.000 0.664 220 V HN 0.556 nan 8.190 nan 0.000 0.453 221 A N 0.705 123.326 122.820 -0.332 0.000 1.933 221 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 221 A C 2.424 179.850 177.584 -0.264 0.000 1.175 221 A CA 1.813 53.694 52.037 -0.260 0.000 0.628 221 A CB -1.251 17.695 19.000 -0.090 0.000 0.814 221 A HN 0.518 nan 8.150 nan 0.000 0.444 222 G N 0.177 108.863 108.800 -0.189 0.000 2.529 222 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.219 222 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.219 222 G C 1.339 176.173 174.900 -0.110 0.000 1.177 222 G CA 1.540 46.580 45.100 -0.100 0.000 0.773 222 G HN 0.930 nan 8.290 nan 0.000 0.573 223 F N 1.027 120.825 119.950 -0.253 0.000 2.698 223 F HA 0.244 4.771 4.527 -0.000 0.000 0.295 223 F C 2.319 178.013 175.800 -0.176 0.000 1.124 223 F CA 1.327 59.201 58.000 -0.210 0.000 1.426 223 F CB -0.483 38.352 39.000 -0.276 0.000 1.120 223 F HN 0.132 nan 8.300 nan 0.000 0.583 224 T N -3.929 110.194 114.554 -0.718 0.000 3.042 224 T HA 0.442 4.791 4.350 -0.001 0.000 0.245 224 T C 1.873 176.167 174.700 -0.676 0.000 1.029 224 T CA 0.644 62.207 62.100 -0.895 0.000 1.120 224 T CB -0.259 67.521 68.868 -1.813 0.000 0.917 224 T HN 0.766 nan 8.240 nan 0.000 0.467 225 G N 1.197 109.742 108.800 -0.425 0.000 2.157 225 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.248 225 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.248 225 G C 0.085 174.989 174.900 0.006 0.000 0.979 225 G CA -0.247 44.746 45.100 -0.179 0.000 0.650 225 G HN 0.622 nan 8.290 nan 0.000 0.529 226 F N 2.882 122.703 119.950 -0.215 0.000 2.563 226 F HA 0.277 4.804 4.527 -0.001 0.000 0.363 226 F C 1.702 177.440 175.800 -0.104 0.000 1.123 226 F CA -0.284 57.606 58.000 -0.183 0.000 1.307 226 F CB 0.411 39.259 39.000 -0.253 0.000 1.115 226 F HN 0.346 nan 8.300 nan 0.000 0.592 227 H N 1.890 121.027 119.070 0.113 0.000 2.525 227 H HA 0.238 4.793 4.556 -0.001 0.000 0.340 227 H C -0.892 174.481 175.328 0.075 0.000 1.168 227 H CA -1.139 54.944 56.048 0.059 0.000 1.247 227 H CB 1.024 30.804 29.762 0.029 0.000 1.568 227 H HN 0.585 nan 8.280 nan 0.000 0.536 228 Q N 1.700 121.581 119.800 0.136 0.000 2.286 228 Q HA 0.054 4.394 4.340 -0.001 0.000 0.265 228 Q C -0.016 176.092 176.000 0.181 0.000 1.080 228 Q CA -0.309 55.554 55.803 0.099 0.000 0.906 228 Q CB 0.279 29.063 28.738 0.076 0.000 1.227 228 Q HN 0.698 nan 8.270 nan 0.000 0.409 229 F N 3.384 123.325 119.950 -0.015 0.000 2.317 229 F HA 0.299 4.826 4.527 -0.000 0.000 0.293 229 F C 0.277 176.120 175.800 0.072 0.000 1.085 229 F CA 0.699 58.733 58.000 0.056 0.000 1.390 229 F CB 0.599 39.612 39.000 0.021 0.000 1.077 229 F HN 0.581 nan 8.300 nan 0.000 0.517 230 A N -0.139 122.882 122.820 0.335 0.000 2.564 230 A HA 0.637 4.957 4.320 -0.001 0.000 0.291 230 A C -1.573 176.064 177.584 0.089 0.000 1.102 230 A CA -0.778 51.392 52.037 0.220 0.000 0.660 230 A CB 1.020 20.239 19.000 0.364 0.000 1.283 230 A HN 0.239 nan 8.150 nan 0.000 0.430 231 E N -0.591 119.662 120.200 0.088 0.000 2.352 231 E HA 0.587 4.937 4.350 -0.001 0.000 0.280 231 E C -1.584 175.086 176.600 0.117 0.000 0.930 231 E CA -0.476 55.960 56.400 0.061 0.000 0.765 231 E CB 2.468 32.180 29.700 0.019 0.000 1.219 231 E HN 0.659 nan 8.360 nan 0.000 0.434 232 F N 0.963 120.877 119.950 -0.061 0.000 2.561 232 F HA 0.756 5.282 4.527 -0.001 0.000 0.321 232 F C -0.788 174.952 175.800 -0.101 0.000 1.065 232 F CA -0.092 57.850 58.000 -0.097 0.000 0.934 232 F CB 2.178 41.070 39.000 -0.180 0.000 1.215 232 F HN 0.455 nan 8.300 nan 0.000 0.471 243 G N 1.514 110.368 108.800 0.090 0.000 2.376 243 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.208 243 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.208 243 G C -0.225 174.709 174.900 0.057 0.000 1.032 243 G CA 0.013 45.158 45.100 0.075 0.000 0.641 243 G HN 1.335 nan 8.290 nan 0.000 0.503 244 L N -1.677 119.614 121.223 0.114 0.000 2.465 244 L HA 0.862 5.201 4.340 -0.001 0.000 0.257 244 L C -1.261 175.649 176.870 0.067 0.000 0.988 244 L CA -1.186 53.700 54.840 0.077 0.000 0.827 244 L CB 1.785 43.911 42.059 0.111 0.000 1.397 244 L HN 0.103 nan 8.230 nan 0.000 0.410 245 N N 0.898 119.594 118.700 -0.007 0.000 2.361 245 N HA 0.689 5.429 4.740 -0.001 0.000 0.302 245 N C -1.195 174.321 175.510 0.011 0.000 1.074 245 N CA -0.510 52.513 53.050 -0.046 0.000 0.850 245 N CB 2.086 40.517 38.487 -0.093 0.000 1.228 245 N HN 0.694 nan 8.380 nan 0.000 0.491 246 S N 0.533 116.254 115.700 0.036 0.000 2.618 246 S HA 0.885 5.355 4.470 -0.001 0.000 0.277 246 S C -1.855 172.744 174.600 -0.001 0.000 1.138 246 S CA -0.491 57.723 58.200 0.022 0.000 0.844 246 S CB 1.389 64.621 63.200 0.052 0.000 1.127 246 S HN 0.680 nan 8.310 nan 0.000 0.474 247 A N 1.619 124.416 122.820 -0.039 0.000 2.589 247 A HA 0.716 5.036 4.320 -0.001 0.000 0.296 247 A C -1.711 175.812 177.584 -0.101 0.000 1.062 247 A CA -0.516 51.495 52.037 -0.043 0.000 0.686 247 A CB 1.415 20.406 19.000 -0.015 0.000 1.282 247 A HN 0.889 nan 8.150 nan 0.000 0.404 248 V N 2.205 122.050 119.914 -0.115 0.000 2.459 248 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 248 V C -0.274 175.771 176.094 -0.081 0.000 1.029 248 V CA -0.395 61.786 62.300 -0.197 0.000 0.874 248 V CB 1.365 32.930 31.823 -0.431 0.000 0.985 248 V HN 0.739 nan 8.190 nan 0.000 0.438 249 L N 4.079 125.247 121.223 -0.092 0.000 2.309 249 L HA 0.908 5.248 4.340 -0.001 0.000 0.282 249 L C 0.167 176.900 176.870 -0.228 0.000 1.036 249 L CA -0.335 54.459 54.840 -0.076 0.000 0.806 249 L CB 1.747 43.837 42.059 0.051 0.000 1.220 249 L HN 0.792 nan 8.230 nan 0.000 0.429 250 A N 1.591 124.142 122.820 -0.448 0.000 2.498 250 A HA 0.724 5.044 4.320 -0.001 0.000 0.298 250 A C -0.269 176.757 177.584 -0.929 0.000 1.075 250 A CA -0.517 51.119 52.037 -0.669 0.000 0.714 250 A CB 1.816 20.578 19.000 -0.396 0.000 1.299 250 A HN 0.699 nan 8.150 nan 0.000 0.407 251 S N 1.089 116.201 115.700 -0.979 0.000 2.626 251 S HA 0.140 4.610 4.470 -0.001 0.000 0.257 251 S C 0.823 175.361 174.600 -0.104 0.000 1.288 251 S CA 0.026 57.809 58.200 -0.695 0.000 0.980 251 S CB 0.169 62.995 63.200 -0.623 0.000 0.975 251 S HN 0.642 nan 8.310 nan 0.000 0.577 252 N N 2.205 120.905 118.700 0.001 0.000 2.061 252 N HA -0.135 4.605 4.740 -0.001 0.000 0.193 252 N C 1.067 176.617 175.510 0.066 0.000 1.030 252 N CA 1.849 54.942 53.050 0.071 0.000 0.856 252 N CB -0.727 37.766 38.487 0.011 0.000 1.023 252 N HN 0.910 nan 8.380 nan 0.000 0.424 253 D N 0.142 120.552 120.400 0.017 0.000 2.328 253 D HA -0.014 4.625 4.640 -0.001 0.000 0.221 253 D C -0.380 175.950 176.300 0.049 0.000 1.072 253 D CA 0.026 54.041 54.000 0.026 0.000 0.850 253 D CB -0.535 40.271 40.800 0.010 0.000 0.922 253 D HN 0.270 nan 8.370 nan 0.000 0.516 254 E N -0.942 119.285 120.200 0.044 0.000 2.586 254 E HA -0.210 4.140 4.350 -0.001 0.000 0.259 254 E C 0.422 177.016 176.600 -0.011 0.000 1.107 254 E CA 0.433 56.870 56.400 0.060 0.000 0.754 254 E CB -0.891 28.982 29.700 0.288 0.000 1.335 254 E HN 0.342 nan 8.360 nan 0.000 0.411 255 M N -0.657 118.896 119.600 -0.078 0.000 2.461 255 M HA 0.099 4.579 4.480 -0.001 0.000 0.255 255 M C 0.634 176.813 176.300 -0.202 0.000 1.137 255 M CA 0.594 55.853 55.300 -0.068 0.000 1.086 255 M CB 0.691 33.277 32.600 -0.023 0.000 1.356 255 M HN -0.080 nan 8.290 nan 0.000 0.487 256 V N 2.851 122.524 119.914 -0.401 0.000 2.350 256 V HA 0.377 4.497 4.120 -0.001 0.000 0.276 256 V C -0.252 175.550 176.094 -0.487 0.000 1.028 256 V CA -0.331 61.524 62.300 -0.742 0.000 0.860 256 V CB 1.409 32.728 31.823 -0.840 0.000 0.990 256 V HN 0.173 nan 8.190 nan 0.000 0.453 257 L N 6.755 127.886 121.223 -0.153 0.000 2.349 257 L HA 0.592 4.931 4.340 -0.001 0.000 0.278 257 L C -0.745 176.209 176.870 0.141 0.000 0.996 257 L CA -0.373 54.447 54.840 -0.033 0.000 0.825 257 L CB 1.843 43.938 42.059 0.061 0.000 1.243 257 L HN 0.462 nan 8.230 nan 0.000 0.412 258 L N 5.317 126.546 121.223 0.009 0.000 2.433 258 L HA 0.426 4.766 4.340 -0.001 0.000 0.256 258 L C -2.431 174.421 176.870 -0.029 0.000 1.063 258 L CA -1.599 53.291 54.840 0.084 0.000 0.922 258 L CB 1.394 43.553 42.059 0.165 0.000 1.238 258 L HN 0.285 nan 8.230 nan 0.000 0.466 259 P HA 0.359 nan 4.420 nan 0.000 0.275 259 P C -0.613 176.622 177.300 -0.108 0.000 1.228 259 P CA 0.008 62.982 63.100 -0.210 0.000 0.786 259 P CB 1.209 32.694 31.700 -0.358 0.000 0.927 260 I N 2.110 122.620 120.570 -0.101 0.000 2.533 260 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 260 I C -0.166 175.893 176.117 -0.097 0.000 1.056 260 I CA -0.550 60.685 61.300 -0.108 0.000 1.057 260 I CB 2.069 40.042 38.000 -0.046 0.000 1.240 260 I HN 0.259 nan 8.210 nan 0.000 0.423 261 N N 4.760 123.386 118.700 -0.123 0.000 2.370 261 N HA 0.564 5.304 4.740 -0.001 0.000 0.303 261 N C -1.371 174.088 175.510 -0.085 0.000 1.103 261 N CA -0.976 52.028 53.050 -0.076 0.000 0.848 261 N CB 1.910 40.364 38.487 -0.055 0.000 1.235 261 N HN 0.626 nan 8.380 nan 0.000 0.496 262 E N 0.272 120.440 120.200 -0.054 0.000 2.336 262 E HA 0.558 4.908 4.350 -0.001 0.000 0.267 262 E C -3.007 173.549 176.600 -0.074 0.000 0.906 262 E CA -2.229 54.138 56.400 -0.056 0.000 0.781 262 E CB 2.196 31.872 29.700 -0.040 0.000 1.261 262 E HN 0.180 nan 8.360 nan 0.000 0.436 263 P HA 0.123 nan 4.420 nan 0.000 0.276 263 P C -0.634 176.451 177.300 -0.358 0.000 1.244 263 P CA -0.563 62.397 63.100 -0.233 0.000 0.801 263 P CB 1.093 32.611 31.700 -0.303 0.000 1.006 264 V N 3.318 123.045 119.914 -0.312 0.000 2.407 264 V HA 0.240 4.360 4.120 -0.001 0.000 0.291 264 V C 0.193 176.157 176.094 -0.217 0.000 1.018 264 V CA -0.555 61.601 62.300 -0.241 0.000 0.842 264 V CB 0.636 32.397 31.823 -0.104 0.000 0.996 264 V HN 0.564 nan 8.190 nan 0.000 0.426 265 H N 3.258 122.334 119.070 0.010 0.000 2.473 265 H HA 0.661 5.216 4.556 -0.001 0.000 0.327 265 H C 0.686 176.018 175.328 0.007 0.000 1.105 265 H CA 0.617 56.672 56.048 0.012 0.000 1.280 265 H CB 1.824 31.593 29.762 0.012 0.000 1.450 265 H HN 0.991 nan 8.280 nan 0.000 0.492 271 S N 1.512 117.244 115.700 0.052 0.000 2.552 271 S HA -0.069 4.401 4.470 -0.001 0.000 0.289 271 S C 1.357 175.993 174.600 0.061 0.000 1.304 271 S CA 0.245 58.466 58.200 0.036 0.000 1.063 271 S CB 0.750 63.941 63.200 -0.017 0.000 0.848 271 S HN 0.632 nan 8.310 nan 0.000 0.499 272 Q N 4.953 124.790 119.800 0.062 0.000 2.170 272 Q HA -0.147 4.192 4.340 -0.001 0.000 0.203 272 Q C 1.511 177.585 176.000 0.123 0.000 0.976 272 Q CA 1.435 57.285 55.803 0.078 0.000 0.858 272 Q CB -0.316 28.452 28.738 0.051 0.000 0.907 272 Q HN 0.811 nan 8.270 nan 0.000 0.433 273 I N 1.276 121.903 120.570 0.094 0.000 2.315 273 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 273 I C 2.543 178.746 176.117 0.144 0.000 1.117 273 I CA 1.326 62.681 61.300 0.091 0.000 1.404 273 I CB -1.353 36.657 38.000 0.015 0.000 1.071 273 I HN 0.265 nan 8.210 nan 0.000 0.419 274 Q N 1.433 121.301 119.800 0.113 0.000 2.050 274 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 274 Q C 2.188 178.300 176.000 0.186 0.000 0.980 274 Q CA 2.558 58.454 55.803 0.156 0.000 0.840 274 Q CB -0.548 28.288 28.738 0.165 0.000 0.898 274 Q HN 0.451 nan 8.270 nan 0.000 0.424 275 T N 0.036 114.700 114.554 0.183 0.000 2.720 275 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 275 T C 1.353 176.220 174.700 0.277 0.000 1.037 275 T CA 1.511 63.746 62.100 0.225 0.000 1.144 275 T CB -0.711 68.253 68.868 0.159 0.000 0.864 275 T HN 0.482 nan 8.240 nan 0.000 0.444 276 Y N 1.920 122.299 120.300 0.132 0.000 2.053 276 Y HA -0.210 4.340 4.550 -0.000 0.000 0.277 276 Y C 2.098 178.075 175.900 0.129 0.000 1.159 276 Y CA 1.381 59.559 58.100 0.129 0.000 1.125 276 Y CB -0.523 37.999 38.460 0.103 0.000 0.969 276 Y HN 0.106 nan 8.280 nan 0.000 0.492 277 L N 0.075 121.517 121.223 0.366 0.000 2.042 277 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 277 L C 2.399 179.322 176.870 0.087 0.000 1.076 277 L CA 1.976 56.959 54.840 0.239 0.000 0.749 277 L CB -0.680 41.504 42.059 0.208 0.000 0.893 277 L HN 0.346 nan 8.230 nan 0.000 0.432 278 E N -0.928 119.321 120.200 0.082 0.000 2.051 278 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 278 E C 2.198 178.726 176.600 -0.120 0.000 0.991 278 E CA 1.137 57.526 56.400 -0.018 0.000 0.799 278 E CB -0.125 29.565 29.700 -0.017 0.000 0.748 278 E HN 0.549 nan 8.360 nan 0.000 0.449 279 H N -0.183 118.845 119.070 -0.071 0.000 2.428 279 H HA -0.008 4.547 4.556 -0.001 0.000 0.296 279 H C 1.776 177.006 175.328 -0.164 0.000 1.062 279 H CA 0.765 56.750 56.048 -0.106 0.000 1.350 279 H CB 0.125 29.828 29.762 -0.098 0.000 1.403 279 H HN 0.182 nan 8.280 nan 0.000 0.533 280 N N 0.867 119.475 118.700 -0.153 0.000 2.412 280 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 280 N C -0.528 174.978 175.510 -0.008 0.000 1.101 280 N CA 0.140 53.076 53.050 -0.191 0.000 0.881 280 N CB 0.484 38.650 38.487 -0.536 0.000 0.969 280 N HN 0.288 nan 8.380 nan 0.000 0.459 281 E N -0.171 120.009 120.200 -0.033 0.000 2.287 281 E HA -0.181 4.169 4.350 -0.001 0.000 0.229 281 E C 0.191 176.843 176.600 0.087 0.000 1.194 281 E CA 0.215 56.607 56.400 -0.013 0.000 0.704 281 E CB -1.586 28.047 29.700 -0.111 0.000 1.216 281 E HN 0.691 nan 8.360 nan 0.000 0.381 282 G N -0.901 107.953 108.800 0.090 0.000 2.549 282 G HA2 0.131 4.090 3.960 -0.001 0.000 0.404 282 G HA3 0.131 4.090 3.960 -0.001 0.000 0.404 282 G C 0.011 175.012 174.900 0.169 0.000 1.292 282 G CA -0.227 44.947 45.100 0.123 0.000 0.935 282 G HN 0.938 nan 8.290 nan 0.000 0.512 283 A N -0.683 122.219 122.820 0.136 0.000 2.492 283 A HA 0.839 5.159 4.320 -0.001 0.000 0.236 283 A C 1.287 178.939 177.584 0.113 0.000 1.078 283 A CA 1.830 53.934 52.037 0.112 0.000 0.773 283 A CB 0.228 19.260 19.000 0.054 0.000 1.023 283 A HN 2.780 nan 8.150 nan 0.000 0.504 284 G N -1.030 107.819 108.800 0.081 0.000 2.320 284 G HA2 0.443 4.403 3.960 -0.001 0.000 0.296 284 G HA3 0.443 4.403 3.960 -0.001 0.000 0.296 284 G C -1.284 173.621 174.900 0.010 0.000 1.306 284 G CA -0.629 44.545 45.100 0.124 0.000 0.836 284 G HN 1.124 nan 8.290 nan 0.000 0.517 285 L N 1.000 122.302 121.223 0.132 0.000 2.360 285 L HA 0.368 4.707 4.340 -0.001 0.000 0.276 285 L C 1.726 178.568 176.870 -0.047 0.000 1.121 285 L CA -0.300 54.553 54.840 0.022 0.000 0.845 285 L CB 1.325 43.411 42.059 0.044 0.000 1.143 285 L HN 0.826 nan 8.230 nan 0.000 0.452 286 Q N 4.326 123.967 119.800 -0.265 0.000 2.107 286 Q HA 0.013 4.353 4.340 -0.001 0.000 0.195 286 Q C -0.374 175.407 176.000 -0.365 0.000 0.964 286 Q CA 0.646 56.250 55.803 -0.331 0.000 0.833 286 Q CB 0.305 28.806 28.738 -0.395 0.000 0.910 286 Q HN 0.797 nan 8.270 nan 0.000 0.465 287 H N -1.893 116.893 119.070 -0.474 0.000 2.996 287 H HA 0.422 4.978 4.556 -0.001 0.000 0.368 287 H C -1.655 173.532 175.328 -0.234 0.000 1.185 287 H CA -0.870 54.848 56.048 -0.550 0.000 1.160 287 H CB 0.577 29.735 29.762 -1.006 0.000 1.820 287 H HN 0.090 nan 8.280 nan 0.000 0.547 288 L N 2.376 123.559 121.223 -0.068 0.000 2.296 288 L HA 0.618 4.958 4.340 -0.001 0.000 0.286 288 L C 0.219 177.072 176.870 -0.028 0.000 1.023 288 L CA -0.953 53.837 54.840 -0.084 0.000 0.812 288 L CB 1.676 43.768 42.059 0.055 0.000 1.223 288 L HN 0.769 nan 8.230 nan 0.000 0.421 289 A N 5.709 128.383 122.820 -0.243 0.000 2.249 289 A HA 0.718 5.038 4.320 -0.001 0.000 0.314 289 A C -0.495 176.995 177.584 -0.157 0.000 1.290 289 A CA -0.428 51.454 52.037 -0.257 0.000 0.893 289 A CB 0.257 18.767 19.000 -0.817 0.000 1.165 289 A HN 0.682 nan 8.150 nan 0.000 0.530 290 L N 4.016 125.199 121.223 -0.065 0.000 2.272 290 L HA 0.410 4.750 4.340 -0.001 0.000 0.289 290 L C 0.377 177.222 176.870 -0.043 0.000 1.032 290 L CA -0.524 54.283 54.840 -0.056 0.000 0.810 290 L CB 1.402 43.427 42.059 -0.055 0.000 1.205 290 L HN 0.718 nan 8.230 nan 0.000 0.422 291 M N 3.259 122.839 119.600 -0.035 0.000 2.200 291 M HA 0.216 4.695 4.480 -0.001 0.000 0.355 291 M C -0.364 175.917 176.300 -0.032 0.000 1.283 291 M CA 0.653 55.939 55.300 -0.023 0.000 1.124 291 M CB 1.351 33.946 32.600 -0.008 0.000 1.625 291 M HN 0.628 nan 8.290 nan 0.000 0.463 292 S N 2.772 118.452 115.700 -0.032 0.000 2.501 292 S HA 0.318 4.788 4.470 -0.001 0.000 0.301 292 S C 0.703 175.276 174.600 -0.045 0.000 1.096 292 S CA -0.593 57.588 58.200 -0.032 0.000 1.063 292 S CB 1.074 64.263 63.200 -0.020 0.000 1.042 292 S HN 0.791 nan 8.310 nan 0.000 0.494 293 E N 1.771 121.946 120.200 -0.042 0.000 2.481 293 E HA 0.088 4.438 4.350 -0.001 0.000 0.195 293 E C -0.369 176.188 176.600 -0.072 0.000 1.047 293 E CA 0.269 56.637 56.400 -0.053 0.000 0.867 293 E CB 0.168 29.844 29.700 -0.041 0.000 0.858 293 E HN 0.388 nan 8.360 nan 0.000 0.513 294 D N 0.392 120.750 120.400 -0.069 0.000 2.351 294 D HA 0.085 4.724 4.640 -0.001 0.000 0.235 294 D C -0.045 176.210 176.300 -0.076 0.000 1.331 294 D CA -0.430 53.510 54.000 -0.100 0.000 0.959 294 D CB 0.567 41.337 40.800 -0.050 0.000 1.432 294 D HN 0.171 nan 8.370 nan 0.000 0.544 295 I N 2.665 123.154 120.570 -0.136 0.000 2.493 295 I HA -0.122 4.047 4.170 -0.001 0.000 0.254 295 I C 1.444 177.627 176.117 0.110 0.000 1.160 295 I CA 0.901 62.179 61.300 -0.036 0.000 1.445 295 I CB 0.079 38.051 38.000 -0.047 0.000 1.086 295 I HN 0.309 nan 8.210 nan 0.000 0.433 296 F N 0.562 120.486 119.950 -0.043 0.000 2.102 296 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 296 F C 2.772 178.535 175.800 -0.062 0.000 1.105 296 F CA 0.967 58.932 58.000 -0.058 0.000 1.239 296 F CB -0.449 38.521 39.000 -0.049 0.000 0.991 296 F HN 0.028 nan 8.300 nan 0.000 0.474 297 R N 0.578 121.165 120.500 0.145 0.000 2.075 297 R HA -0.125 4.215 4.340 -0.001 0.000 0.232 297 R C 2.001 178.324 176.300 0.038 0.000 1.126 297 R CA 1.908 58.047 56.100 0.064 0.000 0.963 297 R CB -0.559 29.772 30.300 0.051 0.000 0.858 297 R HN 0.090 nan 8.270 nan 0.000 0.435 298 T N 1.841 116.430 114.554 0.059 0.000 2.684 298 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 298 T C 1.673 176.395 174.700 0.038 0.000 1.036 298 T CA 1.181 63.329 62.100 0.081 0.000 1.148 298 T CB -0.104 68.811 68.868 0.080 0.000 0.863 298 T HN 0.110 nan 8.240 nan 0.000 0.436 299 L N 0.824 122.044 121.223 -0.006 0.000 2.141 299 L HA 0.025 4.365 4.340 -0.001 0.000 0.209 299 L C 2.620 179.403 176.870 -0.146 0.000 1.094 299 L CA 1.499 56.266 54.840 -0.123 0.000 0.763 299 L CB -0.911 41.033 42.059 -0.190 0.000 0.908 299 L HN 0.293 nan 8.230 nan 0.000 0.437 300 R N -0.307 120.132 120.500 -0.102 0.000 2.073 300 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 300 R C 2.047 178.248 176.300 -0.165 0.000 1.134 300 R CA 1.059 57.085 56.100 -0.122 0.000 0.952 300 R CB -0.078 30.169 30.300 -0.088 0.000 0.850 300 R HN 0.348 nan 8.270 nan 0.000 0.433 301 E N 0.533 120.604 120.200 -0.214 0.000 2.072 301 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 301 E C 2.045 178.377 176.600 -0.447 0.000 0.985 301 E CA 1.238 57.364 56.400 -0.457 0.000 0.801 301 E CB -0.124 29.132 29.700 -0.739 0.000 0.750 301 E HN 0.382 nan 8.360 nan 0.000 0.452 302 M N 0.011 119.518 119.600 -0.156 0.000 2.099 302 M HA -0.085 4.395 4.480 -0.001 0.000 0.262 302 M C 2.342 178.711 176.300 0.116 0.000 1.067 302 M CA 1.250 56.595 55.300 0.075 0.000 1.124 302 M CB -0.260 32.569 32.600 0.382 0.000 1.353 302 M HN -0.040 nan 8.290 nan 0.000 0.410 303 R N 0.402 120.934 120.500 0.054 0.000 2.120 303 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 303 R C 2.083 178.374 176.300 -0.016 0.000 1.123 303 R CA 1.130 57.253 56.100 0.039 0.000 0.975 303 R CB -0.198 30.035 30.300 -0.112 0.000 0.866 303 R HN 0.384 nan 8.270 nan 0.000 0.446 304 K N 0.137 120.483 120.400 -0.090 0.000 2.147 304 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 304 K C 1.770 178.327 176.600 -0.073 0.000 1.049 304 K CA 1.290 57.521 56.287 -0.094 0.000 0.936 304 K CB 0.044 32.454 32.500 -0.151 0.000 0.722 304 K HN 0.137 nan 8.250 nan 0.000 0.446 305 R N -0.389 120.034 120.500 -0.129 0.000 2.362 305 R HA 0.163 4.503 4.340 -0.001 0.000 0.227 305 R C 1.913 178.187 176.300 -0.044 0.000 0.905 305 R CA -0.030 55.987 56.100 -0.138 0.000 1.067 305 R CB 0.465 30.446 30.300 -0.532 0.000 1.078 305 R HN -0.000 nan 8.270 nan 0.000 0.516 306 S N 0.831 116.538 115.700 0.011 0.000 2.368 306 S HA -0.166 4.304 4.470 -0.001 0.000 0.226 306 S C 1.642 176.247 174.600 0.010 0.000 1.044 306 S CA 1.821 60.041 58.200 0.032 0.000 1.062 306 S CB -0.095 63.171 63.200 0.110 0.000 0.931 306 S HN 0.244 nan 8.310 nan 0.000 0.440 307 S N 1.049 116.767 115.700 0.029 0.000 2.593 307 S HA 0.249 4.719 4.470 -0.001 0.000 0.217 307 S C 0.959 175.586 174.600 0.045 0.000 0.966 307 S CA 0.048 58.264 58.200 0.027 0.000 0.914 307 S CB -0.256 62.959 63.200 0.026 0.000 0.776 307 S HN 0.667 nan 8.310 nan 0.000 0.523 308 I N -2.874 117.749 120.570 0.089 0.000 3.283 308 I HA 0.667 4.836 4.170 -0.001 0.000 0.342 308 I C 0.809 177.086 176.117 0.267 0.000 1.510 308 I CA -0.445 60.946 61.300 0.152 0.000 1.006 308 I CB 0.143 38.260 38.000 0.194 0.000 1.596 308 I HN 0.139 nan 8.210 nan 0.000 0.509 309 G N 0.497 109.384 108.800 0.146 0.000 2.231 309 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.206 309 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.206 309 G C 0.483 175.395 174.900 0.021 0.000 0.996 309 G CA -0.314 44.873 45.100 0.145 0.000 0.645 309 G HN 0.785 nan 8.290 nan 0.000 0.498 310 G N -0.434 108.319 108.800 -0.078 0.000 2.714 310 G HA2 0.612 4.571 3.960 -0.001 0.000 0.197 310 G HA3 0.612 4.571 3.960 -0.001 0.000 0.197 310 G C -0.461 174.119 174.900 -0.535 0.000 1.449 310 G CA -0.868 44.044 45.100 -0.315 0.000 1.065 310 G HN 0.313 nan 8.290 nan 0.000 0.575 311 F N 0.401 120.258 119.950 -0.155 0.000 2.458 311 F HA 0.354 4.881 4.527 -0.001 0.000 0.336 311 F C -0.159 175.467 175.800 -0.290 0.000 1.114 311 F CA -0.796 57.051 58.000 -0.254 0.000 0.987 311 F CB 1.882 40.650 39.000 -0.387 0.000 1.130 311 F HN 0.131 nan 8.300 nan 0.000 0.458 312 D N 2.081 122.438 120.400 -0.073 0.000 2.329 312 D HA 0.284 4.923 4.640 -0.001 0.000 0.246 312 D C -0.664 175.498 176.300 -0.230 0.000 1.111 312 D CA 0.201 54.169 54.000 -0.053 0.000 0.941 312 D CB 0.856 41.657 40.800 0.002 0.000 1.169 312 D HN 0.150 nan 8.370 nan 0.000 0.441 313 F N 0.406 120.387 119.950 0.051 0.000 2.492 313 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 313 F C 0.825 176.631 175.800 0.011 0.000 1.079 313 F CA -1.176 56.847 58.000 0.038 0.000 0.967 313 F CB 0.956 39.969 39.000 0.022 0.000 1.169 313 F HN -0.084 nan 8.300 nan 0.000 0.472 314 M N 2.843 122.551 119.600 0.179 0.000 2.252 314 M HA 0.109 4.588 4.480 -0.001 0.000 0.321 314 M C -2.097 174.240 176.300 0.062 0.000 1.070 314 M CA -1.552 53.786 55.300 0.064 0.000 1.143 314 M CB -0.681 31.928 32.600 0.015 0.000 1.498 314 M HN 0.221 nan 8.290 nan 0.000 0.445 315 P HA 0.052 nan 4.420 nan 0.000 0.265 315 P C -0.487 176.796 177.300 -0.029 0.000 1.187 315 P CA 0.147 63.241 63.100 -0.010 0.000 0.766 315 P CB 0.175 31.854 31.700 -0.034 0.000 0.820 316 S N 3.731 119.419 115.700 -0.020 0.000 2.592 316 S HA 0.313 4.783 4.470 -0.001 0.000 0.271 316 S C -1.934 172.637 174.600 -0.049 0.000 1.326 316 S CA -0.729 57.459 58.200 -0.019 0.000 1.024 316 S CB -0.612 62.592 63.200 0.007 0.000 0.921 316 S HN 0.418 nan 8.310 nan 0.000 0.527 317 P HA 0.205 nan 4.420 nan 0.000 0.268 317 P C -2.223 175.099 177.300 0.036 0.000 1.208 317 P CA -0.993 62.006 63.100 -0.168 0.000 0.777 317 P CB -0.422 30.974 31.700 -0.507 0.000 0.875 318 P HA 0.097 nan 4.420 nan 0.000 0.275 318 P C -2.015 175.406 177.300 0.202 0.000 1.270 318 P CA -1.040 62.108 63.100 0.080 0.000 0.791 318 P CB -0.504 31.216 31.700 0.033 0.000 1.089 319 P HA -0.095 nan 4.420 nan 0.000 0.220 319 P C 1.503 178.911 177.300 0.180 0.000 1.152 319 P CA 1.757 64.984 63.100 0.212 0.000 0.812 319 P CB -0.876 30.885 31.700 0.103 0.000 0.792 320 T N -3.599 111.019 114.554 0.106 0.000 2.849 320 T HA -0.258 4.092 4.350 -0.001 0.000 0.270 320 T C 1.849 176.569 174.700 0.034 0.000 1.066 320 T CA 0.975 63.110 62.100 0.059 0.000 1.130 320 T CB -1.563 67.331 68.868 0.044 0.000 0.864 320 T HN 0.014 nan 8.240 nan 0.000 0.481 321 Y N 1.264 121.495 120.300 -0.115 0.000 2.200 321 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 321 Y C 2.065 177.747 175.900 -0.364 0.000 1.137 321 Y CA 0.838 58.768 58.100 -0.283 0.000 1.163 321 Y CB -0.497 37.693 38.460 -0.449 0.000 0.988 321 Y HN 0.239 nan 8.280 nan 0.000 0.518 322 Y N 0.161 120.471 120.300 0.017 0.000 2.200 322 Y HA -0.237 4.313 4.550 -0.001 0.000 0.290 322 Y C 2.609 178.448 175.900 -0.101 0.000 1.137 322 Y CA 1.524 59.583 58.100 -0.069 0.000 1.163 322 Y CB -0.501 37.968 38.460 0.014 0.000 0.988 322 Y HN 0.116 nan 8.280 nan 0.000 0.518 323 Q N 0.458 120.289 119.800 0.051 0.000 2.135 323 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 323 Q C 1.544 177.510 176.000 -0.057 0.000 0.981 323 Q CA 1.620 57.426 55.803 0.005 0.000 0.856 323 Q CB -0.700 28.046 28.738 0.014 0.000 0.902 323 Q HN 0.713 nan 8.270 nan 0.000 0.425 324 N N 0.307 118.937 118.700 -0.118 0.000 2.453 324 N HA -0.063 4.677 4.740 -0.001 0.000 0.183 324 N C 1.799 177.186 175.510 -0.206 0.000 1.041 324 N CA 0.185 53.144 53.050 -0.153 0.000 0.900 324 N CB 0.018 38.406 38.487 -0.165 0.000 0.961 324 N HN 0.169 nan 8.380 nan 0.000 0.443 325 L N 1.204 122.267 121.223 -0.266 0.000 2.179 325 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 325 L C 2.182 178.995 176.870 -0.094 0.000 1.096 325 L CA 0.841 55.547 54.840 -0.225 0.000 0.779 325 L CB -0.140 41.774 42.059 -0.241 0.000 0.922 325 L HN 0.093 nan 8.230 nan 0.000 0.443 326 K N 0.356 120.723 120.400 -0.056 0.000 2.049 326 K HA -0.314 4.006 4.320 -0.001 0.000 0.219 326 K C 2.090 178.671 176.600 -0.032 0.000 1.056 326 K CA 2.046 58.317 56.287 -0.027 0.000 0.946 326 K CB -0.160 32.330 32.500 -0.017 0.000 0.723 326 K HN 0.192 nan 8.250 nan 0.000 0.453 327 K N 0.237 120.611 120.400 -0.042 0.000 2.044 327 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 327 K C 2.156 178.735 176.600 -0.034 0.000 1.049 327 K CA 1.813 58.079 56.287 -0.035 0.000 0.927 327 K CB -0.047 32.430 32.500 -0.039 0.000 0.713 327 K HN 0.123 nan 8.250 nan 0.000 0.443 328 R N -0.290 120.180 120.500 -0.050 0.000 2.210 328 R HA 0.002 4.341 4.340 -0.001 0.000 0.203 328 R C 1.397 177.684 176.300 -0.021 0.000 1.010 328 R CA 0.999 57.078 56.100 -0.036 0.000 1.008 328 R CB 0.536 30.804 30.300 -0.053 0.000 0.923 328 R HN 0.162 nan 8.270 nan 0.000 0.469 329 V N -4.499 115.401 119.914 -0.022 0.000 3.261 329 V HA 0.421 4.541 4.120 -0.001 0.000 0.330 329 V C 1.376 177.471 176.094 0.001 0.000 1.461 329 V CA 0.163 62.460 62.300 -0.006 0.000 1.127 329 V CB 0.503 32.326 31.823 -0.000 0.000 1.044 329 V HN 0.158 nan 8.190 nan 0.000 0.499 330 G N 2.407 111.205 108.800 -0.003 0.000 2.550 330 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.222 330 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.222 330 G C 1.073 175.976 174.900 0.006 0.000 1.113 330 G CA 1.641 46.741 45.100 0.001 0.000 0.748 330 G HN 0.769 nan 8.290 nan 0.000 0.585 331 D N 0.255 120.658 120.400 0.005 0.000 2.317 331 D HA -0.026 4.614 4.640 -0.001 0.000 0.211 331 D C 2.288 178.593 176.300 0.009 0.000 0.966 331 D CA 0.765 54.768 54.000 0.006 0.000 0.876 331 D CB -0.387 40.415 40.800 0.005 0.000 0.927 331 D HN 0.329 nan 8.370 nan 0.000 0.519 332 V N 0.031 119.952 119.914 0.011 0.000 2.426 332 V HA 0.116 4.236 4.120 -0.001 0.000 0.242 332 V C 1.274 177.381 176.094 0.021 0.000 1.036 332 V CA 0.529 62.837 62.300 0.013 0.000 1.044 332 V CB -0.143 31.689 31.823 0.014 0.000 0.688 332 V HN 0.079 nan 8.190 nan 0.000 0.462 333 L N 0.957 122.200 121.223 0.032 0.000 2.362 333 L HA 0.509 4.848 4.340 -0.001 0.000 0.275 333 L C 0.367 177.264 176.870 0.045 0.000 0.998 333 L CA -0.352 54.520 54.840 0.053 0.000 0.820 333 L CB 2.120 44.230 42.059 0.084 0.000 1.270 333 L HN 0.280 nan 8.230 nan 0.000 0.415 334 S N -0.025 115.704 115.700 0.048 0.000 2.617 334 S HA 0.080 4.550 4.470 -0.001 0.000 0.255 334 S C 0.526 175.145 174.600 0.031 0.000 1.318 334 S CA -0.474 57.746 58.200 0.033 0.000 0.978 334 S CB 0.831 64.050 63.200 0.031 0.000 0.961 334 S HN 0.615 nan 8.310 nan 0.000 0.582 335 D N 0.508 120.917 120.400 0.016 0.000 2.144 335 D HA -0.034 4.606 4.640 -0.001 0.000 0.200 335 D C 1.306 177.604 176.300 -0.003 0.000 0.978 335 D CA 1.241 55.245 54.000 0.007 0.000 0.833 335 D CB -0.505 40.296 40.800 0.001 0.000 0.961 335 D HN 0.594 nan 8.370 nan 0.000 0.470 336 D N 0.122 120.520 120.400 -0.003 0.000 2.183 336 D HA -0.066 4.574 4.640 -0.001 0.000 0.203 336 D C 2.004 178.286 176.300 -0.030 0.000 0.969 336 D CA 0.606 54.592 54.000 -0.023 0.000 0.842 336 D CB -0.049 40.743 40.800 -0.012 0.000 0.957 336 D HN 0.217 nan 8.370 nan 0.000 0.484 337 Q N -0.303 119.516 119.800 0.031 0.000 2.119 337 Q HA -0.007 4.333 4.340 -0.001 0.000 0.201 337 Q C 2.148 178.181 176.000 0.054 0.000 0.972 337 Q CA 0.668 56.535 55.803 0.107 0.000 0.847 337 Q CB 0.127 28.985 28.738 0.201 0.000 0.903 337 Q HN 0.349 nan 8.270 nan 0.000 0.433 338 I N 0.312 120.906 120.570 0.040 0.000 2.315 338 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 338 I C 2.194 178.279 176.117 -0.054 0.000 1.117 338 I CA 0.779 62.106 61.300 0.045 0.000 1.404 338 I CB -0.131 37.907 38.000 0.064 0.000 1.071 338 I HN 0.052 nan 8.210 nan 0.000 0.419 339 K N 0.764 121.104 120.400 -0.101 0.000 2.097 339 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 339 K C 1.939 178.368 176.600 -0.284 0.000 1.049 339 K CA 1.310 57.492 56.287 -0.175 0.000 0.933 339 K CB -0.228 32.196 32.500 -0.127 0.000 0.717 339 K HN 0.358 nan 8.250 nan 0.000 0.442 340 E N -0.015 119.979 120.200 -0.343 0.000 2.110 340 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 340 E C 2.027 178.247 176.600 -0.633 0.000 0.988 340 E CA 1.258 57.314 56.400 -0.573 0.000 0.804 340 E CB 0.048 29.216 29.700 -0.886 0.000 0.745 340 E HN 0.245 nan 8.360 nan 0.000 0.458 341 C N 0.491 119.516 119.300 -0.458 0.000 2.429 341 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 341 C C 2.556 177.314 174.990 -0.386 0.000 1.262 341 C CA 0.999 59.891 59.018 -0.210 0.000 1.733 341 C CB -0.895 26.926 27.740 0.135 0.000 2.010 341 C HN 0.575 nan 8.230 nan 0.000 0.483 342 E N 0.871 120.630 120.200 -0.735 0.000 2.106 342 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 342 E C 1.940 178.185 176.600 -0.592 0.000 0.984 342 E CA 1.138 56.805 56.400 -1.222 0.000 0.806 342 E CB -0.081 28.988 29.700 -1.053 0.000 0.750 342 E HN 0.647 nan 8.360 nan 0.000 0.458 343 E N -0.078 119.873 120.200 -0.415 0.000 2.150 343 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 343 E C 1.772 178.214 176.600 -0.263 0.000 0.985 343 E CA 0.855 57.079 56.400 -0.294 0.000 0.814 343 E CB 0.119 29.659 29.700 -0.265 0.000 0.752 343 E HN 0.340 nan 8.360 nan 0.000 0.466 344 L N -1.034 120.018 121.223 -0.285 0.000 2.640 344 L HA 0.258 4.598 4.340 -0.001 0.000 0.230 344 L C 1.176 177.917 176.870 -0.214 0.000 1.123 344 L CA 0.168 54.859 54.840 -0.248 0.000 0.900 344 L CB 0.478 42.396 42.059 -0.235 0.000 1.146 344 L HN 0.229 nan 8.230 nan 0.000 0.484 345 G N 1.390 110.093 108.800 -0.161 0.000 2.160 345 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.251 345 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.251 345 G C 0.209 175.142 174.900 0.055 0.000 1.008 345 G CA -0.130 44.954 45.100 -0.026 0.000 0.724 345 G HN 0.282 nan 8.290 nan 0.000 0.514 346 I N 0.013 120.634 120.570 0.085 0.000 2.575 346 I HA 0.352 4.522 4.170 -0.001 0.000 0.285 346 I C 0.812 177.078 176.117 0.249 0.000 1.085 346 I CA -0.575 60.799 61.300 0.124 0.000 1.403 346 I CB 0.783 38.867 38.000 0.141 0.000 1.409 346 I HN -0.018 nan 8.210 nan 0.000 0.557 347 L N 6.587 127.885 121.223 0.124 0.000 2.334 347 L HA 0.552 4.891 4.340 -0.001 0.000 0.275 347 L C -0.410 176.572 176.870 0.187 0.000 1.036 347 L CA -0.453 54.482 54.840 0.158 0.000 0.807 347 L CB 1.639 43.693 42.059 -0.008 0.000 1.231 347 L HN 0.225 nan 8.230 nan 0.000 0.438 348 V N 0.691 120.752 119.914 0.245 0.000 2.588 348 V HA 0.593 4.712 4.120 -0.001 0.000 0.304 348 V C -1.046 175.124 176.094 0.127 0.000 1.042 348 V CA -0.545 61.843 62.300 0.146 0.000 0.877 348 V CB 1.936 33.824 31.823 0.108 0.000 0.996 348 V HN 0.740 nan 8.190 nan 0.000 0.425 349 D N 2.417 122.875 120.400 0.096 0.000 2.552 349 D HA 0.662 5.302 4.640 -0.001 0.000 0.239 349 D C -0.903 175.434 176.300 0.061 0.000 1.139 349 D CA -0.679 53.376 54.000 0.091 0.000 0.914 349 D CB 2.444 43.316 40.800 0.121 0.000 1.461 349 D HN 0.520 nan 8.370 nan 0.000 0.462 350 R N 1.545 122.080 120.500 0.057 0.000 2.515 350 R HA 0.333 4.673 4.340 -0.001 0.000 0.278 350 R C -1.385 174.943 176.300 0.046 0.000 1.107 350 R CA -0.546 55.579 56.100 0.041 0.000 0.945 350 R CB 1.039 31.357 30.300 0.029 0.000 1.219 350 R HN 0.655 nan 8.270 nan 0.000 0.434 351 D N 1.489 121.914 120.400 0.043 0.000 2.570 351 D HA 0.175 4.815 4.640 -0.001 0.000 0.266 351 D C 0.421 176.740 176.300 0.032 0.000 1.182 351 D CA -0.317 53.711 54.000 0.046 0.000 1.088 351 D CB 0.263 41.099 40.800 0.059 0.000 1.186 351 D HN 0.274 nan 8.370 nan 0.000 0.618 352 D N -1.032 119.385 120.400 0.029 0.000 2.149 352 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 352 D C 1.629 177.937 176.300 0.013 0.000 1.001 352 D CA 1.765 55.776 54.000 0.017 0.000 0.849 352 D CB 0.002 40.808 40.800 0.011 0.000 0.939 352 D HN 0.565 nan 8.370 nan 0.000 0.449 353 Q N -1.158 118.651 119.800 0.015 0.000 2.322 353 Q HA 0.404 4.743 4.340 -0.001 0.000 0.250 353 Q C 0.977 176.985 176.000 0.013 0.000 0.853 353 Q CA 0.266 56.076 55.803 0.011 0.000 0.951 353 Q CB 1.864 30.608 28.738 0.010 0.000 1.114 353 Q HN 0.118 nan 8.270 nan 0.000 0.523 354 G N -0.001 108.809 108.800 0.016 0.000 2.663 354 G HA2 0.526 4.486 3.960 -0.001 0.000 0.299 354 G HA3 0.526 4.486 3.960 -0.001 0.000 0.299 354 G C -1.434 173.473 174.900 0.012 0.000 1.372 354 G CA -0.416 44.691 45.100 0.011 0.000 0.781 354 G HN -0.135 nan 8.290 nan 0.000 0.491 355 T N 0.073 114.630 114.554 0.006 0.000 2.876 355 T HA 0.579 4.929 4.350 -0.001 0.000 0.289 355 T C -1.336 173.366 174.700 0.003 0.000 1.014 355 T CA -0.299 61.806 62.100 0.010 0.000 0.986 355 T CB 1.764 70.638 68.868 0.010 0.000 1.021 355 T HN 0.650 nan 8.240 nan 0.000 0.458 356 L N 3.866 125.098 121.223 0.015 0.000 2.356 356 L HA 0.653 4.993 4.340 -0.001 0.000 0.277 356 L C -1.494 175.395 176.870 0.031 0.000 0.996 356 L CA -0.587 54.259 54.840 0.011 0.000 0.822 356 L CB 0.872 42.938 42.059 0.012 0.000 1.256 356 L HN 0.575 nan 8.230 nan 0.000 0.413 357 L N 5.862 127.095 121.223 0.016 0.000 2.295 357 L HA 0.618 4.958 4.340 -0.001 0.000 0.285 357 L C -0.442 176.428 176.870 0.001 0.000 1.035 357 L CA -0.482 54.378 54.840 0.033 0.000 0.806 357 L CB 1.481 43.556 42.059 0.026 0.000 1.214 357 L HN 0.780 nan 8.230 nan 0.000 0.426 358 Q N 3.926 123.717 119.800 -0.016 0.000 2.482 358 Q HA 0.799 5.138 4.340 -0.001 0.000 0.286 358 Q C -1.447 174.431 176.000 -0.202 0.000 1.007 358 Q CA -0.881 54.843 55.803 -0.132 0.000 0.801 358 Q CB 3.291 31.930 28.738 -0.165 0.000 1.455 358 Q HN 0.634 nan 8.270 nan 0.000 0.398 359 I N 0.696 121.050 120.570 -0.359 0.000 2.908 359 I HA 0.559 4.729 4.170 -0.001 0.000 0.300 359 I C -1.932 173.953 176.117 -0.386 0.000 1.385 359 I CA -0.988 60.141 61.300 -0.285 0.000 1.004 359 I CB 2.029 39.980 38.000 -0.082 0.000 1.309 359 I HN 0.745 nan 8.210 nan 0.000 0.449 360 F N 3.535 123.577 119.950 0.153 0.000 2.495 360 F HA 0.488 5.015 4.527 -0.001 0.000 0.327 360 F C 0.684 176.571 175.800 0.146 0.000 1.103 360 F CA -0.580 57.500 58.000 0.132 0.000 0.949 360 F CB 2.193 41.165 39.000 -0.047 0.000 1.142 360 F HN 0.429 nan 8.300 nan 0.000 0.457 361 T N -0.193 114.491 114.554 0.217 0.000 2.828 361 T HA 0.367 4.716 4.350 -0.001 0.000 0.290 361 T C 0.076 174.775 174.700 -0.002 0.000 1.019 361 T CA -0.990 61.046 62.100 -0.106 0.000 1.031 361 T CB 0.803 69.506 68.868 -0.274 0.000 1.001 361 T HN 0.497 nan 8.240 nan 0.000 0.531 362 K N 1.469 121.838 120.400 -0.053 0.000 2.149 362 K HA 0.264 4.584 4.320 -0.001 0.000 0.245 362 K C -2.366 174.286 176.600 0.086 0.000 1.024 362 K CA -1.526 54.752 56.287 -0.014 0.000 0.899 362 K CB -0.274 32.221 32.500 -0.008 0.000 1.038 362 K HN 0.442 nan 8.250 nan 0.000 0.496 363 P HA -0.102 nan 4.420 nan 0.000 0.264 363 P C 0.300 177.733 177.300 0.222 0.000 1.179 363 P CA 0.604 63.827 63.100 0.205 0.000 0.763 363 P CB 0.339 32.123 31.700 0.140 0.000 0.806 364 L N 0.811 122.211 121.223 0.296 0.000 2.313 364 L HA 0.127 4.467 4.340 -0.001 0.000 0.214 364 L C 1.470 178.537 176.870 0.329 0.000 1.119 364 L CA 0.995 56.053 54.840 0.363 0.000 0.809 364 L CB -0.609 41.729 42.059 0.465 0.000 0.933 364 L HN 0.516 nan 8.230 nan 0.000 0.449 365 G N -1.625 107.333 108.800 0.265 0.000 3.166 365 G HA2 0.160 4.120 3.960 -0.001 0.000 0.267 365 G HA3 0.160 4.120 3.960 -0.001 0.000 0.267 365 G C -0.375 174.613 174.900 0.146 0.000 1.256 365 G CA -0.209 45.023 45.100 0.220 0.000 0.859 365 G HN -0.186 nan 8.290 nan 0.000 0.590 366 D N 0.156 120.631 120.400 0.125 0.000 2.123 366 D HA -0.028 4.612 4.640 -0.001 0.000 0.196 366 D C 1.097 177.435 176.300 0.063 0.000 0.992 366 D CA 0.931 54.981 54.000 0.084 0.000 0.833 366 D CB 0.089 40.934 40.800 0.075 0.000 0.954 366 D HN 0.198 nan 8.370 nan 0.000 0.455 367 R N 0.771 121.310 120.500 0.065 0.000 2.500 367 R HA 0.270 4.610 4.340 -0.001 0.000 0.275 367 R C -2.152 174.153 176.300 0.009 0.000 1.051 367 R CA -1.485 54.636 56.100 0.035 0.000 1.088 367 R CB 0.409 30.730 30.300 0.035 0.000 1.063 367 R HN -0.045 nan 8.270 nan 0.000 0.511 368 P HA 0.008 nan 4.420 nan 0.000 0.230 368 P C -0.221 177.087 177.300 0.013 0.000 1.791 368 P CA 0.193 63.241 63.100 -0.086 0.000 1.020 368 P CB 0.230 31.766 31.700 -0.274 0.000 1.977 369 T N -0.808 113.811 114.554 0.108 0.000 2.995 369 T HA 0.231 4.580 4.350 -0.001 0.000 0.170 369 T C 0.694 175.687 174.700 0.488 0.000 0.844 369 T CA -0.303 61.884 62.100 0.146 0.000 1.137 369 T CB -0.413 68.357 68.868 -0.163 0.000 2.193 369 T HN 0.114 nan 8.240 nan 0.000 0.384 370 I N 2.875 123.683 120.570 0.396 0.000 2.575 370 I HA 0.495 4.665 4.170 -0.001 0.000 0.285 370 I C -0.931 175.427 176.117 0.402 0.000 1.085 370 I CA -0.959 60.555 61.300 0.357 0.000 1.403 370 I CB 0.356 38.548 38.000 0.321 0.000 1.409 370 I HN 0.582 nan 8.210 nan 0.000 0.557 371 F N 5.923 126.021 119.950 0.246 0.000 2.675 371 F HA 0.712 5.238 4.527 -0.001 0.000 0.324 371 F C -1.324 174.601 175.800 0.209 0.000 1.106 371 F CA -1.138 56.974 58.000 0.187 0.000 0.970 371 F CB 0.768 39.849 39.000 0.135 0.000 1.385 371 F HN 0.109 nan 8.300 nan 0.000 0.489 372 I N 0.838 121.614 120.570 0.343 0.000 2.562 372 I HA 0.370 4.539 4.170 -0.001 0.000 0.301 372 I C -0.880 175.434 176.117 0.328 0.000 1.003 372 I CA -0.696 60.731 61.300 0.211 0.000 1.127 372 I CB 2.112 40.115 38.000 0.006 0.000 1.304 372 I HN 0.760 nan 8.210 nan 0.000 0.446 373 E N 5.816 126.163 120.200 0.245 0.000 2.199 373 E HA 0.453 4.803 4.350 -0.001 0.000 0.269 373 E C -1.456 175.147 176.600 0.005 0.000 0.899 373 E CA -0.718 55.745 56.400 0.105 0.000 0.772 373 E CB 1.539 31.325 29.700 0.143 0.000 1.155 373 E HN 0.311 nan 8.360 nan 0.000 0.408 374 I N 6.036 126.582 120.570 -0.040 0.000 2.377 374 I HA 0.400 4.570 4.170 -0.001 0.000 0.293 374 I C 0.201 176.283 176.117 -0.058 0.000 0.987 374 I CA -0.696 60.595 61.300 -0.016 0.000 1.185 374 I CB 0.665 38.695 38.000 0.049 0.000 1.341 374 I HN 0.543 nan 8.210 nan 0.000 0.455 375 I N 3.104 123.652 120.570 -0.036 0.000 2.994 375 I HA 0.713 4.883 4.170 -0.001 0.000 0.306 375 I C -0.997 175.102 176.117 -0.029 0.000 1.195 375 I CA -0.733 60.549 61.300 -0.030 0.000 1.001 375 I CB 2.540 40.544 38.000 0.006 0.000 1.244 375 I HN 0.599 nan 8.210 nan 0.000 0.437 376 Q N 2.591 122.370 119.800 -0.035 0.000 2.340 376 Q HA 0.588 4.928 4.340 -0.001 0.000 0.276 376 Q C -1.701 174.272 176.000 -0.044 0.000 1.048 376 Q CA -0.848 54.925 55.803 -0.050 0.000 0.832 376 Q CB 2.593 31.277 28.738 -0.089 0.000 1.373 376 Q HN 0.771 nan 8.270 nan 0.000 0.409 377 R N 1.395 121.870 120.500 -0.042 0.000 2.514 377 R HA 0.636 4.975 4.340 -0.001 0.000 0.301 377 R C -1.204 175.075 176.300 -0.034 0.000 0.962 377 R CA -0.719 55.360 56.100 -0.034 0.000 0.882 377 R CB 2.080 32.362 30.300 -0.030 0.000 1.143 377 R HN 0.305 nan 8.270 nan 0.000 0.452 378 V N 2.418 122.316 119.914 -0.027 0.000 2.409 378 V HA 0.804 4.923 4.120 -0.001 0.000 0.291 378 V C 0.579 176.667 176.094 -0.009 0.000 1.020 378 V CA -0.187 62.099 62.300 -0.023 0.000 0.848 378 V CB 1.046 32.854 31.823 -0.025 0.000 0.990 378 V HN 1.094 nan 8.190 nan 0.000 0.430 379 G N 2.798 111.595 108.800 -0.005 0.000 2.280 379 G HA2 0.062 4.021 3.960 -0.001 0.000 0.277 379 G HA3 0.062 4.021 3.960 -0.001 0.000 0.277 379 G C -0.023 174.884 174.900 0.012 0.000 1.288 379 G CA -0.162 44.940 45.100 0.004 0.000 1.075 379 G HN 1.346 nan 8.290 nan 0.000 0.480 380 c N -0.043 118.567 118.600 0.016 0.000 3.886 380 c HA -0.093 4.477 4.570 -0.001 0.000 0.295 380 c C 1.050 175.159 174.090 0.031 0.000 1.411 380 c CA 0.840 57.184 56.329 0.024 0.000 2.059 380 c CB -2.573 39.957 42.510 0.034 0.000 1.329 380 c HN 0.726 nan 8.230 nan 0.000 0.670 381 M N 0.505 120.121 119.600 0.027 0.000 2.249 381 M HA 0.645 5.125 4.480 -0.001 0.000 0.351 381 M C 0.279 176.602 176.300 0.039 0.000 1.180 381 M CA 0.649 55.970 55.300 0.036 0.000 1.127 381 M CB 0.875 33.490 32.600 0.026 0.000 1.546 381 M HN 0.347 nan 8.290 nan 0.000 0.461 391 Q N 1.376 121.252 119.800 0.128 0.000 2.256 391 Q HA 0.637 4.977 4.340 -0.001 0.000 0.257 391 Q C -0.775 175.282 176.000 0.094 0.000 0.936 391 Q CA -0.647 55.205 55.803 0.081 0.000 0.903 391 Q CB 1.282 30.041 28.738 0.035 0.000 1.263 391 Q HN 0.741 nan 8.270 nan 0.000 0.440 392 S N 2.065 117.814 115.700 0.081 0.000 2.544 392 S HA 0.109 4.579 4.470 -0.001 0.000 0.290 392 S C 0.319 174.978 174.600 0.099 0.000 1.276 392 S CA 0.002 58.256 58.200 0.090 0.000 1.075 392 S CB 0.457 63.705 63.200 0.080 0.000 0.849 392 S HN 0.746 nan 8.310 nan 0.000 0.494 393 G N 1.649 110.517 108.800 0.113 0.000 2.287 393 G HA2 0.365 4.324 3.960 -0.001 0.000 0.235 393 G HA3 0.365 4.324 3.960 -0.001 0.000 0.235 393 G C 1.116 176.097 174.900 0.136 0.000 1.258 393 G CA -0.127 45.033 45.100 0.100 0.000 0.884 393 G HN 1.587 nan 8.290 nan 0.000 0.518 394 G N 0.050 108.844 108.800 -0.009 0.000 2.179 394 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 394 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 394 G C 0.823 175.716 174.900 -0.012 0.000 1.010 394 G CA 0.415 45.415 45.100 -0.167 0.000 0.736 394 G HN 1.531 nan 8.290 nan 0.000 0.513 395 c N 0.474 119.083 118.600 0.015 0.000 2.601 395 c HA 0.490 5.060 4.570 -0.001 0.000 0.405 395 c C 2.059 176.133 174.090 -0.027 0.000 1.441 395 c CA 1.739 58.082 56.329 0.024 0.000 1.555 395 c CB -1.010 41.511 42.510 0.017 0.000 2.450 395 c HN 2.235 nan 8.230 nan 0.000 0.614 396 G N 4.103 112.900 108.800 -0.004 0.000 2.195 396 G HA2 0.250 4.210 3.960 -0.001 0.000 0.224 396 G HA3 0.250 4.210 3.960 -0.001 0.000 0.224 396 G C 1.136 176.015 174.900 -0.035 0.000 0.990 396 G CA 0.636 45.728 45.100 -0.014 0.000 0.639 396 G HN 2.645 nan 8.290 nan 0.000 0.514 397 G N -0.960 107.771 108.800 -0.116 0.000 2.542 397 G HA2 0.091 4.051 3.960 -0.001 0.000 0.235 397 G HA3 0.091 4.051 3.960 -0.001 0.000 0.235 397 G C 0.193 174.784 174.900 -0.515 0.000 1.286 397 G CA 0.356 45.368 45.100 -0.147 0.000 0.904 397 G HN 1.104 nan 8.290 nan 0.000 0.577 398 F N 1.508 121.506 119.950 0.080 0.000 2.781 398 F HA 0.499 5.026 4.527 -0.001 0.000 0.322 398 F C 1.765 177.672 175.800 0.178 0.000 1.108 398 F CA 0.943 58.984 58.000 0.069 0.000 1.179 398 F CB 1.228 40.208 39.000 -0.033 0.000 1.072 398 F HN 1.877 nan 8.300 nan 0.000 0.545 399 G N 0.676 109.638 108.800 0.271 0.000 2.134 399 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.209 399 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.209 399 G C 1.065 176.160 174.900 0.324 0.000 0.993 399 G CA 0.140 45.405 45.100 0.275 0.000 0.669 399 G HN 0.373 nan 8.290 nan 0.000 0.519 400 K N 0.270 120.811 120.400 0.236 0.000 2.442 400 K HA 0.104 4.424 4.320 -0.001 0.000 0.198 400 K C 2.499 179.170 176.600 0.117 0.000 1.042 400 K CA 0.875 57.184 56.287 0.037 0.000 0.958 400 K CB -0.098 32.296 32.500 -0.178 0.000 0.766 400 K HN 0.396 nan 8.250 nan 0.000 0.474 401 G N 1.066 109.977 108.800 0.185 0.000 2.511 401 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 401 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 401 G C 1.230 176.272 174.900 0.236 0.000 1.133 401 G CA 0.113 45.325 45.100 0.186 0.000 0.792 401 G HN 0.199 nan 8.290 nan 0.000 0.539 402 N N 0.208 119.066 118.700 0.264 0.000 2.512 402 N HA 0.009 4.748 4.740 -0.001 0.000 0.183 402 N C 1.512 177.114 175.510 0.153 0.000 1.073 402 N CA 0.219 53.385 53.050 0.193 0.000 0.911 402 N CB -0.186 38.379 38.487 0.131 0.000 0.964 402 N HN 0.357 nan 8.380 nan 0.000 0.447 403 F N 1.845 121.852 119.950 0.095 0.000 1.982 403 F HA -0.268 4.259 4.527 -0.001 0.000 0.296 403 F C 2.838 178.855 175.800 0.362 0.000 1.199 403 F CA 1.665 59.796 58.000 0.218 0.000 1.174 403 F CB -0.876 38.125 39.000 0.002 0.000 0.963 403 F HN 0.056 nan 8.300 nan 0.000 0.495 404 S N -0.113 115.852 115.700 0.442 0.000 2.380 404 S HA -0.241 4.228 4.470 -0.001 0.000 0.229 404 S C 1.786 176.562 174.600 0.295 0.000 1.043 404 S CA 1.623 60.029 58.200 0.343 0.000 1.038 404 S CB -0.646 62.690 63.200 0.227 0.000 0.872 404 S HN 0.380 nan 8.310 nan 0.000 0.456 405 E N 0.911 121.250 120.200 0.232 0.000 2.106 405 E HA 0.008 4.357 4.350 -0.001 0.000 0.192 405 E C 2.033 178.726 176.600 0.154 0.000 0.984 405 E CA 0.689 57.204 56.400 0.190 0.000 0.806 405 E CB -0.514 29.313 29.700 0.211 0.000 0.750 405 E HN 0.468 nan 8.360 nan 0.000 0.458 406 L N 0.123 121.335 121.223 -0.019 0.000 2.017 406 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 406 L C 1.975 178.626 176.870 -0.365 0.000 1.073 406 L CA 1.567 56.188 54.840 -0.366 0.000 0.745 406 L CB -0.582 41.032 42.059 -0.743 0.000 0.894 406 L HN -0.005 nan 8.230 nan 0.000 0.432 407 F N -0.742 119.207 119.950 -0.000 0.000 2.748 407 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 407 F C 2.179 177.998 175.800 0.031 0.000 1.154 407 F CA 0.473 58.479 58.000 0.010 0.000 1.446 407 F CB -0.673 38.339 39.000 0.019 0.000 1.112 407 F HN 0.025 nan 8.300 nan 0.000 0.584 408 K N 0.156 120.659 120.400 0.172 0.000 2.116 408 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 408 K C 2.340 178.985 176.600 0.075 0.000 1.052 408 K CA 1.347 57.705 56.287 0.118 0.000 0.952 408 K CB -0.202 32.362 32.500 0.106 0.000 0.729 408 K HN 0.291 nan 8.250 nan 0.000 0.446 409 S N 1.334 117.070 115.700 0.060 0.000 2.387 409 S HA -0.060 4.410 4.470 -0.001 0.000 0.226 409 S C 1.304 175.916 174.600 0.021 0.000 1.026 409 S CA 0.230 58.458 58.200 0.047 0.000 0.972 409 S CB -0.657 62.595 63.200 0.087 0.000 0.814 409 S HN 0.364 nan 8.310 nan 0.000 0.477 410 I N 0.000 120.568 120.570 -0.004 0.000 2.984 410 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 410 I CA 0.000 61.303 61.300 0.005 0.000 1.566 410 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 410 I HN 0.000 nan 8.210 nan 0.000 0.494