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 2uzu_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWTLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KDGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVSINEKCG KEFSEF 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.161 176.094 0.112 0.000 1.182 15 V CA 0.000 62.340 62.300 0.067 0.000 1.235 15 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 16 K N 1.525 121.957 120.400 0.054 0.000 2.173 16 K HA -0.195 4.473 4.320 0.579 0.000 0.207 16 K C 1.731 178.359 176.600 0.047 0.000 1.046 16 K CA 2.178 58.488 56.287 0.038 0.000 0.929 16 K CB -0.319 32.191 32.500 0.016 0.000 0.720 16 K HN 0.727 nan 8.250 nan 0.000 0.453 17 E N -0.683 119.559 120.200 0.070 0.000 2.051 17 E HA -0.072 4.625 4.350 0.579 0.000 0.189 17 E C 1.737 178.391 176.600 0.090 0.000 0.979 17 E CA 0.760 57.201 56.400 0.068 0.000 0.803 17 E CB -0.398 29.347 29.700 0.075 0.000 0.761 17 E HN 0.272 nan 8.360 nan 0.000 0.451 18 F N 1.282 121.227 119.950 -0.008 0.000 2.075 18 F HA -0.174 4.696 4.527 0.573 0.000 0.297 18 F C 1.650 177.463 175.800 0.021 0.000 1.113 18 F CA 1.114 59.112 58.000 -0.004 0.000 1.218 18 F CB -0.115 38.853 39.000 -0.054 0.000 0.984 18 F HN -0.047 nan 8.300 nan 0.000 0.472 19 L N 0.708 121.941 121.223 0.017 0.000 2.079 19 L HA -0.192 4.496 4.340 0.579 0.000 0.210 19 L C 2.828 179.615 176.870 -0.139 0.000 1.081 19 L CA 1.796 56.581 54.840 -0.092 0.000 0.752 19 L CB -2.516 39.551 42.059 0.013 0.000 0.896 19 L HN 0.334 nan 8.230 nan 0.000 0.433 20 A N 0.036 122.809 122.820 -0.079 0.000 1.873 20 A HA -0.244 4.424 4.320 0.579 0.000 0.218 20 A C 2.338 179.874 177.584 -0.081 0.000 1.193 20 A CA 1.850 53.850 52.037 -0.062 0.000 0.629 20 A CB -0.381 18.601 19.000 -0.029 0.000 0.826 20 A HN 0.313 nan 8.150 nan 0.000 0.447 21 K N -0.192 120.141 120.400 -0.112 0.000 2.026 21 K HA -0.065 4.602 4.320 0.579 0.000 0.208 21 K C 2.332 178.859 176.600 -0.122 0.000 1.048 21 K CA 1.384 57.609 56.287 -0.103 0.000 0.929 21 K CB -1.131 31.300 32.500 -0.114 0.000 0.713 21 K HN 0.464 nan 8.250 nan 0.000 0.439 22 A N 2.283 124.955 122.820 -0.245 0.000 1.892 22 A HA -0.255 4.413 4.320 0.579 0.000 0.218 22 A C 2.277 179.838 177.584 -0.038 0.000 1.188 22 A CA 2.280 54.222 52.037 -0.159 0.000 0.631 22 A CB -0.560 18.286 19.000 -0.257 0.000 0.822 22 A HN 0.398 nan 8.150 nan 0.000 0.447 23 K N -0.308 120.041 120.400 -0.085 0.000 2.103 23 K HA -0.196 4.471 4.320 0.579 0.000 0.207 23 K C 1.859 178.492 176.600 0.055 0.000 1.048 23 K CA 1.730 57.994 56.287 -0.038 0.000 0.930 23 K CB -0.184 32.272 32.500 -0.072 0.000 0.716 23 K HN 0.652 nan 8.250 nan 0.000 0.444 24 E N 0.087 120.301 120.200 0.023 0.000 2.152 24 E HA -0.175 4.522 4.350 0.579 0.000 0.192 24 E C 1.477 178.112 176.600 0.058 0.000 0.983 24 E CA 1.196 57.618 56.400 0.036 0.000 0.818 24 E CB 0.031 29.738 29.700 0.012 0.000 0.758 24 E HN 0.381 nan 8.360 nan 0.000 0.467 25 D N -0.035 120.408 120.400 0.072 0.000 2.194 25 D HA -0.133 4.855 4.640 0.579 0.000 0.204 25 D C 1.607 177.981 176.300 0.123 0.000 0.964 25 D CA 0.453 54.503 54.000 0.083 0.000 0.846 25 D CB -0.042 40.807 40.800 0.082 0.000 0.962 25 D HN 0.074 nan 8.370 nan 0.000 0.490 26 F N 0.386 120.355 119.950 0.031 0.000 2.113 26 F HA -0.065 4.810 4.527 0.580 0.000 0.297 26 F C 1.780 177.640 175.800 0.100 0.000 1.103 26 F CA 0.818 58.849 58.000 0.053 0.000 1.248 26 F CB -0.295 38.691 39.000 -0.023 0.000 0.999 26 F HN -0.044 nan 8.300 nan 0.000 0.475 27 L N 0.879 122.139 121.223 0.061 0.000 2.127 27 L HA -0.208 4.480 4.340 0.579 0.000 0.211 27 L C 2.317 179.196 176.870 0.016 0.000 1.089 27 L CA 1.563 56.417 54.840 0.023 0.000 0.757 27 L CB -1.166 40.946 42.059 0.088 0.000 0.899 27 L HN 0.081 nan 8.230 nan 0.000 0.434 28 K N -0.170 120.230 120.400 0.000 0.000 2.057 28 K HA -0.127 4.540 4.320 0.579 0.000 0.206 28 K C 2.060 178.632 176.600 -0.047 0.000 1.050 28 K CA 1.197 57.479 56.287 -0.008 0.000 0.935 28 K CB -0.168 32.334 32.500 0.003 0.000 0.715 28 K HN 0.353 nan 8.250 nan 0.000 0.439 29 K N -0.106 120.245 120.400 -0.081 0.000 2.103 29 K HA -0.105 4.562 4.320 0.579 0.000 0.204 29 K C 1.917 178.417 176.600 -0.166 0.000 1.052 29 K CA 0.821 57.044 56.287 -0.107 0.000 0.945 29 K CB -0.180 32.270 32.500 -0.082 0.000 0.722 29 K HN 0.290 nan 8.250 nan 0.000 0.443 30 W N 2.663 123.669 121.300 -0.490 0.000 2.318 30 W HA -0.238 4.769 4.660 0.577 0.000 0.313 30 W C 0.822 177.193 176.519 -0.247 0.000 1.221 30 W CA 1.702 58.742 57.345 -0.508 0.000 1.266 30 W CB 0.032 29.015 29.460 -0.795 0.000 1.150 30 W HN 0.131 nan 8.180 nan 0.000 0.496 31 E N -0.280 119.815 120.200 -0.174 0.000 2.482 31 E HA -0.077 4.621 4.350 0.579 0.000 0.196 31 E C -0.129 176.360 176.600 -0.185 0.000 1.047 31 E CA 0.390 56.673 56.400 -0.195 0.000 0.869 31 E CB -0.085 29.605 29.700 -0.015 0.000 0.836 31 E HN 0.217 nan 8.360 nan 0.000 0.520 32 N N 1.308 119.907 118.700 -0.169 0.000 2.673 32 N HA 0.137 5.224 4.740 0.579 0.000 0.265 32 N C -2.789 172.642 175.510 -0.130 0.000 1.709 32 N CA -0.855 52.119 53.050 -0.127 0.000 0.792 32 N CB 0.999 39.441 38.487 -0.074 0.000 1.286 32 N HN 0.025 nan 8.380 nan 0.000 0.506 33 P HA 0.108 nan 4.420 nan 0.000 0.268 33 P C -0.369 176.868 177.300 -0.103 0.000 1.205 33 P CA -0.077 62.930 63.100 -0.156 0.000 0.771 33 P CB 1.017 32.589 31.700 -0.213 0.000 0.858 34 A N 3.750 126.524 122.820 -0.077 0.000 2.309 34 A HA 0.483 5.151 4.320 0.579 0.000 0.298 34 A C 0.269 177.834 177.584 -0.031 0.000 1.165 34 A CA -0.367 51.649 52.037 -0.036 0.000 0.821 34 A CB 0.346 19.341 19.000 -0.010 0.000 1.102 34 A HN 0.646 nan 8.150 nan 0.000 0.500 35 Q N 0.972 120.778 119.800 0.010 0.000 2.484 35 Q HA 0.553 5.241 4.340 0.579 0.000 0.285 35 Q C -0.333 175.738 176.000 0.119 0.000 1.097 35 Q CA -1.056 54.776 55.803 0.048 0.000 0.802 35 Q CB 0.955 29.719 28.738 0.042 0.000 1.444 35 Q HN 0.654 nan 8.270 nan 0.000 0.429 36 N N -0.282 118.537 118.700 0.198 0.000 2.725 36 N HA -0.195 4.892 4.740 0.579 0.000 0.251 36 N C -0.070 175.556 175.510 0.193 0.000 1.031 36 N CA 1.209 54.398 53.050 0.233 0.000 0.720 36 N CB -0.904 37.685 38.487 0.171 0.000 0.930 36 N HN 0.841 nan 8.380 nan 0.000 0.543 37 T N -3.054 111.647 114.554 0.245 0.000 3.219 37 T HA 0.620 5.318 4.350 0.579 0.000 0.249 37 T C 0.628 175.425 174.700 0.162 0.000 1.099 37 T CA 0.475 62.718 62.100 0.238 0.000 0.988 37 T CB 0.205 69.273 68.868 0.334 0.000 0.999 37 T HN 0.672 nan 8.240 nan 0.000 0.550 38 A N -0.022 122.847 122.820 0.081 0.000 2.438 38 A HA 0.690 5.357 4.320 0.579 0.000 0.301 38 A C -1.669 175.604 177.584 -0.519 0.000 1.101 38 A CA -1.040 50.867 52.037 -0.217 0.000 0.621 38 A CB 0.711 19.546 19.000 -0.274 0.000 1.350 38 A HN 0.547 nan 8.150 nan 0.000 0.496 39 H N -0.966 117.606 119.070 -0.831 0.000 2.980 39 H HA 0.614 5.517 4.556 0.580 0.000 0.367 39 H C 0.477 175.297 175.328 -0.847 0.000 1.206 39 H CA -0.438 55.009 56.048 -1.002 0.000 1.126 39 H CB 1.412 30.901 29.762 -0.455 0.000 1.838 39 H HN 0.537 nan 8.280 nan 0.000 0.552 40 L N 0.888 121.340 121.223 -1.285 0.000 2.042 40 L HA -0.135 4.553 4.340 0.579 0.000 0.210 40 L C 0.622 177.469 176.870 -0.039 0.000 1.076 40 L CA 1.737 56.290 54.840 -0.478 0.000 0.749 40 L CB -0.110 41.655 42.059 -0.490 0.000 0.893 40 L HN 0.752 nan 8.230 nan 0.000 0.432 41 D N -0.417 120.015 120.400 0.053 0.000 2.392 41 D HA -0.155 4.832 4.640 0.579 0.000 0.228 41 D C 1.836 178.142 176.300 0.010 0.000 1.003 41 D CA 0.706 54.778 54.000 0.120 0.000 0.917 41 D CB 0.062 40.976 40.800 0.190 0.000 0.890 41 D HN 0.553 nan 8.370 nan 0.000 0.532 42 Q N -0.906 118.843 119.800 -0.085 0.000 2.392 42 Q HA 0.133 4.821 4.340 0.579 0.000 0.203 42 Q C -0.113 175.626 176.000 -0.435 0.000 0.917 42 Q CA 0.215 55.809 55.803 -0.348 0.000 0.939 42 Q CB 0.498 28.906 28.738 -0.550 0.000 1.063 42 Q HN 0.213 nan 8.270 nan 0.000 0.516 43 F N 0.432 120.405 119.950 0.039 0.000 2.538 43 F HA 0.356 5.230 4.527 0.578 0.000 0.325 43 F C 0.061 175.890 175.800 0.047 0.000 1.066 43 F CA -1.262 56.796 58.000 0.097 0.000 0.946 43 F CB 1.479 40.550 39.000 0.119 0.000 1.199 43 F HN -0.207 nan 8.300 nan 0.000 0.473 44 E N 2.259 122.599 120.200 0.233 0.000 2.092 44 E HA 0.171 4.868 4.350 0.579 0.000 0.271 44 E C -0.436 176.246 176.600 0.137 0.000 0.919 44 E CA -0.919 55.562 56.400 0.133 0.000 0.760 44 E CB 0.826 30.569 29.700 0.072 0.000 1.106 44 E HN 0.452 nan 8.360 nan 0.000 0.408 45 R N 5.932 126.501 120.500 0.114 0.000 2.404 45 R HA 0.063 4.751 4.340 0.579 0.000 0.315 45 R C -0.108 176.234 176.300 0.071 0.000 1.032 45 R CA 0.450 56.603 56.100 0.089 0.000 0.992 45 R CB 0.119 30.465 30.300 0.076 0.000 0.959 45 R HN 0.794 nan 8.270 nan 0.000 0.428 46 I N 2.703 123.310 120.570 0.062 0.000 3.971 46 I HA 0.172 4.689 4.170 0.579 0.000 0.303 46 I C 0.329 176.469 176.117 0.039 0.000 1.233 46 I CA 0.153 61.485 61.300 0.054 0.000 1.346 46 I CB 0.340 38.379 38.000 0.066 0.000 1.273 46 I HN 0.509 nan 8.210 nan 0.000 0.448 47 K N 0.416 120.829 120.400 0.022 0.000 2.610 47 K HA 0.235 4.902 4.320 0.579 0.000 0.267 47 K C -1.179 175.429 176.600 0.013 0.000 0.943 47 K CA -0.401 55.903 56.287 0.029 0.000 0.862 47 K CB 1.736 34.258 32.500 0.037 0.000 1.376 47 K HN -0.215 nan 8.250 nan 0.000 0.412 48 T N 4.205 118.785 114.554 0.043 0.000 2.884 48 T HA 0.277 4.975 4.350 0.579 0.000 0.298 48 T C 0.901 175.643 174.700 0.069 0.000 0.998 48 T CA -0.135 61.974 62.100 0.014 0.000 1.124 48 T CB 0.410 69.295 68.868 0.029 0.000 0.931 48 T HN 0.481 nan 8.240 nan 0.000 0.531 49 L N 1.681 122.859 121.223 -0.074 0.000 2.920 49 L HA 0.458 5.146 4.340 0.579 0.000 0.257 49 L C 1.021 177.752 176.870 -0.232 0.000 1.150 49 L CA -0.375 54.458 54.840 -0.012 0.000 0.959 49 L CB 0.653 42.562 42.059 -0.250 0.000 1.321 49 L HN 0.770 nan 8.230 nan 0.000 0.555 50 G N -0.504 107.913 108.800 -0.638 0.000 2.657 50 G HA2 0.411 4.719 3.960 0.579 0.000 0.303 50 G HA3 0.411 4.719 3.960 0.579 0.000 0.303 50 G C -1.524 173.018 174.900 -0.596 0.000 1.457 50 G CA -0.132 44.505 45.100 -0.771 0.000 0.982 50 G HN -0.251 nan 8.290 nan 0.000 0.583 51 T N -0.510 113.697 114.554 -0.579 0.000 2.773 51 T HA 1.000 5.697 4.350 0.579 0.000 0.278 51 T C 0.316 174.873 174.700 -0.238 0.000 1.011 51 T CA 0.576 62.480 62.100 -0.327 0.000 1.014 51 T CB 1.765 70.493 68.868 -0.233 0.000 1.293 51 T HN 2.269 nan 8.240 nan 0.000 0.554 52 G N -0.008 108.669 108.800 -0.205 0.000 2.320 52 G HA2 0.365 4.672 3.960 0.579 0.000 0.297 52 G HA3 0.365 4.672 3.960 0.579 0.000 0.297 52 G C 0.760 175.522 174.900 -0.230 0.000 1.344 52 G CA 0.582 45.559 45.100 -0.206 0.000 0.851 52 G HN 1.338 nan 8.290 nan 0.000 0.567 53 S N -0.394 115.186 115.700 -0.199 0.000 2.472 53 S HA -0.371 4.447 4.470 0.579 0.000 0.292 53 S C 1.622 176.225 174.600 0.004 0.000 1.175 53 S CA 3.174 61.327 58.200 -0.078 0.000 1.249 53 S CB -0.805 62.404 63.200 0.014 0.000 1.208 53 S HN 1.754 nan 8.310 nan 0.000 0.442 54 F N -0.223 119.706 119.950 -0.036 0.000 2.825 54 F HA 0.813 5.687 4.527 0.579 0.000 0.322 54 F C 0.639 176.379 175.800 -0.100 0.000 1.127 54 F CA -0.703 57.263 58.000 -0.056 0.000 1.164 54 F CB 0.400 39.376 39.000 -0.040 0.000 1.101 54 F HN 0.566 nan 8.300 nan 0.000 0.529 55 G N 1.033 109.673 108.800 -0.267 0.000 2.619 55 G HA2 0.673 4.980 3.960 0.579 0.000 0.305 55 G HA3 0.673 4.980 3.960 0.579 0.000 0.305 55 G C -1.897 172.863 174.900 -0.233 0.000 1.330 55 G CA -1.050 43.922 45.100 -0.214 0.000 0.789 55 G HN 0.390 nan 8.290 nan 0.000 0.487 56 R N -1.337 119.042 120.500 -0.202 0.000 2.692 56 R HA 0.652 5.340 4.340 0.579 0.000 0.269 56 R C -2.187 174.012 176.300 -0.169 0.000 1.030 56 R CA -0.657 55.323 56.100 -0.200 0.000 0.882 56 R CB 1.430 31.628 30.300 -0.170 0.000 1.250 56 R HN 0.544 nan 8.270 nan 0.000 0.465 57 V N 3.318 123.126 119.914 -0.176 0.000 2.435 57 V HA 0.494 4.962 4.120 0.579 0.000 0.290 57 V C 0.139 176.162 176.094 -0.118 0.000 1.030 57 V CA -0.604 61.619 62.300 -0.128 0.000 0.881 57 V CB 1.607 33.361 31.823 -0.115 0.000 0.983 57 V HN 0.647 nan 8.190 nan 0.000 0.445 58 M N 4.945 124.499 119.600 -0.077 0.000 2.528 58 M HA 0.508 5.336 4.480 0.579 0.000 0.321 58 M C -0.744 175.516 176.300 -0.066 0.000 1.153 58 M CA -0.674 54.590 55.300 -0.060 0.000 0.951 58 M CB 2.424 35.012 32.600 -0.021 0.000 1.705 58 M HN 0.425 nan 8.290 nan 0.000 0.451 59 L N 3.039 124.199 121.223 -0.106 0.000 2.360 59 L HA 0.486 5.174 4.340 0.579 0.000 0.276 59 L C -1.164 175.684 176.870 -0.037 0.000 1.121 59 L CA -0.204 54.520 54.840 -0.193 0.000 0.845 59 L CB 0.776 42.657 42.059 -0.295 0.000 1.143 59 L HN 0.507 nan 8.230 nan 0.000 0.452 60 V N 5.478 125.419 119.914 0.045 0.000 3.074 60 V HA 0.481 4.949 4.120 0.579 0.000 0.314 60 V C -0.688 175.530 176.094 0.207 0.000 1.117 60 V CA -0.857 61.538 62.300 0.157 0.000 1.014 60 V CB 2.652 34.588 31.823 0.188 0.000 1.057 60 V HN 0.743 nan 8.190 nan 0.000 0.438 61 K N 1.701 122.215 120.400 0.190 0.000 2.376 61 K HA 0.447 5.115 4.320 0.579 0.000 0.257 61 K C -1.293 175.416 176.600 0.182 0.000 0.939 61 K CA -0.691 55.607 56.287 0.018 0.000 0.809 61 K CB 1.025 33.432 32.500 -0.156 0.000 1.121 61 K HN 0.837 nan 8.250 nan 0.000 0.425 62 H N 4.649 123.754 119.070 0.059 0.000 2.800 62 H HA 0.130 5.035 4.556 0.581 0.000 0.291 62 H C 0.783 176.043 175.328 -0.112 0.000 1.076 62 H CA 0.248 56.287 56.048 -0.015 0.000 1.452 62 H CB 0.774 30.654 29.762 0.198 0.000 1.461 62 H HN 0.689 nan 8.280 nan 0.000 0.488 63 M N 2.845 122.259 119.600 -0.311 0.000 2.229 63 M HA -0.114 4.714 4.480 0.579 0.000 0.264 63 M C 1.936 178.028 176.300 -0.347 0.000 1.063 63 M CA 1.227 56.359 55.300 -0.280 0.000 1.114 63 M CB 0.107 32.574 32.600 -0.222 0.000 1.387 63 M HN 0.655 nan 8.290 nan 0.000 0.420 64 E N -0.376 119.462 120.200 -0.604 0.000 2.107 64 E HA -0.135 4.563 4.350 0.579 0.000 0.191 64 E C 1.917 178.373 176.600 -0.240 0.000 0.982 64 E CA 2.026 58.177 56.400 -0.415 0.000 0.809 64 E CB -1.045 28.381 29.700 -0.457 0.000 0.756 64 E HN 0.610 nan 8.360 nan 0.000 0.459 65 T N -3.269 111.163 114.554 -0.204 0.000 3.037 65 T HA 0.365 5.063 4.350 0.579 0.000 0.251 65 T C 1.557 176.243 174.700 -0.023 0.000 1.079 65 T CA 0.637 62.736 62.100 -0.001 0.000 1.067 65 T CB 0.282 69.268 68.868 0.197 0.000 0.948 65 T HN 0.359 nan 8.240 nan 0.000 0.496 66 G N 1.743 110.497 108.800 -0.076 0.000 2.143 66 G HA2 -0.233 4.075 3.960 0.579 0.000 0.248 66 G HA3 -0.233 4.075 3.960 0.579 0.000 0.248 66 G C -0.085 174.741 174.900 -0.124 0.000 0.991 66 G CA -0.075 44.969 45.100 -0.093 0.000 0.689 66 G HN 0.605 nan 8.290 nan 0.000 0.522 67 N N 0.225 118.869 118.700 -0.094 0.000 2.463 67 N HA 0.435 5.523 4.740 0.579 0.000 0.270 67 N C -0.132 175.142 175.510 -0.393 0.000 1.205 67 N CA -0.111 52.808 53.050 -0.219 0.000 0.974 67 N CB 0.447 38.750 38.487 -0.306 0.000 1.197 67 N HN 0.306 nan 8.380 nan 0.000 0.504 68 H N 0.733 119.639 119.070 -0.273 0.000 2.472 68 H HA 0.401 5.304 4.556 0.578 0.000 0.338 68 H C -0.680 174.482 175.328 -0.277 0.000 1.133 68 H CA 0.018 55.966 56.048 -0.167 0.000 1.216 68 H CB 1.047 30.769 29.762 -0.066 0.000 1.497 68 H HN 0.466 nan 8.280 nan 0.000 0.500 69 Y N -0.734 119.711 120.300 0.241 0.000 2.655 69 Y HA 0.459 5.352 4.550 0.572 0.000 0.336 69 Y C -0.327 175.644 175.900 0.119 0.000 1.154 69 Y CA -1.087 57.145 58.100 0.219 0.000 1.055 69 Y CB 1.457 40.057 38.460 0.232 0.000 1.295 69 Y HN 0.671 nan 8.280 nan 0.000 0.465 70 A N 2.322 125.340 122.820 0.330 0.000 2.249 70 A HA 0.648 5.315 4.320 0.579 0.000 0.314 70 A C -0.751 176.884 177.584 0.086 0.000 1.290 70 A CA -0.561 51.575 52.037 0.166 0.000 0.893 70 A CB 0.162 19.275 19.000 0.190 0.000 1.165 70 A HN 0.755 nan 8.150 nan 0.000 0.530 71 M N 3.501 123.112 119.600 0.018 0.000 2.180 71 M HA 0.383 5.210 4.480 0.579 0.000 0.350 71 M C -0.395 175.877 176.300 -0.047 0.000 1.125 71 M CA -0.348 54.927 55.300 -0.042 0.000 1.031 71 M CB 0.798 33.346 32.600 -0.087 0.000 1.623 71 M HN 0.636 nan 8.290 nan 0.000 0.451 72 K N 6.474 126.838 120.400 -0.059 0.000 2.263 72 K HA 0.502 5.169 4.320 0.579 0.000 0.272 72 K C -1.506 175.004 176.600 -0.149 0.000 1.033 72 K CA -0.380 55.856 56.287 -0.085 0.000 0.884 72 K CB 0.718 33.188 32.500 -0.050 0.000 1.107 72 K HN 0.755 nan 8.250 nan 0.000 0.460 73 I N 5.997 126.449 120.570 -0.197 0.000 2.355 73 I HA 0.209 4.726 4.170 0.579 0.000 0.288 73 I C -0.739 175.168 176.117 -0.350 0.000 0.999 73 I CA -1.039 60.038 61.300 -0.373 0.000 1.163 73 I CB 1.222 39.053 38.000 -0.283 0.000 1.316 73 I HN 0.352 nan 8.210 nan 0.000 0.454 74 L N 5.605 126.560 121.223 -0.446 0.000 2.272 74 L HA 0.315 5.002 4.340 0.579 0.000 0.289 74 L C 0.135 176.796 176.870 -0.348 0.000 1.032 74 L CA -0.107 54.560 54.840 -0.288 0.000 0.810 74 L CB 1.148 43.052 42.059 -0.259 0.000 1.205 74 L HN 0.562 nan 8.230 nan 0.000 0.422 75 D N 3.436 123.727 120.400 -0.183 0.000 2.358 75 D HA 0.015 5.002 4.640 0.579 0.000 0.258 75 D C 1.038 177.222 176.300 -0.194 0.000 1.223 75 D CA 0.091 53.990 54.000 -0.167 0.000 0.886 75 D CB 1.189 41.952 40.800 -0.063 0.000 1.120 75 D HN 0.461 nan 8.370 nan 0.000 0.482 76 K N 2.533 122.759 120.400 -0.290 0.000 2.032 76 K HA -0.198 4.470 4.320 0.579 0.000 0.209 76 K C 1.945 178.523 176.600 -0.038 0.000 1.048 76 K CA 1.315 57.397 56.287 -0.342 0.000 0.927 76 K CB 0.148 32.424 32.500 -0.374 0.000 0.712 76 K HN 0.552 nan 8.250 nan 0.000 0.441 77 Q N 0.496 120.289 119.800 -0.011 0.000 2.181 77 Q HA -0.168 4.519 4.340 0.579 0.000 0.205 77 Q C 1.856 177.870 176.000 0.024 0.000 0.980 77 Q CA 1.393 57.215 55.803 0.030 0.000 0.862 77 Q CB -0.008 28.738 28.738 0.015 0.000 0.905 77 Q HN 0.254 nan 8.270 nan 0.000 0.429 78 K N -0.029 120.377 120.400 0.011 0.000 2.155 78 K HA -0.059 4.609 4.320 0.579 0.000 0.203 78 K C 2.058 178.643 176.600 -0.025 0.000 1.052 78 K CA 0.930 57.239 56.287 0.037 0.000 0.948 78 K CB 0.082 32.643 32.500 0.101 0.000 0.728 78 K HN 0.017 nan 8.250 nan 0.000 0.448 79 V N 1.117 120.980 119.914 -0.086 0.000 2.407 79 V HA -0.209 4.258 4.120 0.579 0.000 0.248 79 V C 2.232 178.274 176.094 -0.087 0.000 1.055 79 V CA 1.408 63.563 62.300 -0.242 0.000 1.049 79 V CB -0.263 31.502 31.823 -0.096 0.000 0.662 79 V HN 0.071 nan 8.190 nan 0.000 0.455 80 V N -0.397 119.544 119.914 0.045 0.000 2.307 80 V HA -0.232 4.235 4.120 0.579 0.000 0.245 80 V C 2.379 178.457 176.094 -0.028 0.000 1.045 80 V CA 1.886 64.191 62.300 0.009 0.000 1.024 80 V CB -0.616 31.232 31.823 0.041 0.000 0.651 80 V HN 0.503 nan 8.190 nan 0.000 0.449 81 K N -0.364 120.029 120.400 -0.012 0.000 2.283 81 K HA 0.011 4.679 4.320 0.579 0.000 0.202 81 K C 1.615 178.207 176.600 -0.012 0.000 1.048 81 K CA 0.918 57.200 56.287 -0.007 0.000 0.948 81 K CB -0.073 32.434 32.500 0.012 0.000 0.742 81 K HN 0.389 nan 8.250 nan 0.000 0.458 82 L N 0.620 121.821 121.223 -0.036 0.000 2.628 82 L HA 0.092 4.780 4.340 0.579 0.000 0.229 82 L C -0.275 176.558 176.870 -0.061 0.000 1.137 82 L CA -0.015 54.808 54.840 -0.028 0.000 0.909 82 L CB -0.035 42.013 42.059 -0.019 0.000 1.137 82 L HN 0.080 nan 8.230 nan 0.000 0.470 83 K N 0.961 121.313 120.400 -0.081 0.000 3.278 83 K HA -0.216 4.452 4.320 0.579 0.000 0.270 83 K C 0.183 176.691 176.600 -0.152 0.000 0.955 83 K CA 0.155 56.381 56.287 -0.103 0.000 0.723 83 K CB -0.828 31.625 32.500 -0.079 0.000 1.382 83 K HN 0.310 nan 8.250 nan 0.000 0.461 84 Q N -0.556 119.139 119.800 -0.176 0.000 2.157 84 Q HA 0.231 4.918 4.340 0.579 0.000 0.229 84 Q C 1.450 177.402 176.000 -0.079 0.000 0.827 84 Q CA -0.021 55.675 55.803 -0.178 0.000 1.055 84 Q CB 0.345 28.882 28.738 -0.334 0.000 1.157 84 Q HN 0.494 nan 8.270 nan 0.000 0.482 85 I N 0.285 120.804 120.570 -0.085 0.000 2.076 85 I HA -0.308 4.210 4.170 0.579 0.000 0.237 85 I C 2.281 178.415 176.117 0.029 0.000 1.059 85 I CA 1.480 62.749 61.300 -0.051 0.000 1.317 85 I CB -0.111 37.710 38.000 -0.299 0.000 1.037 85 I HN 0.174 nan 8.210 nan 0.000 0.398 86 E N 0.685 120.866 120.200 -0.031 0.000 2.097 86 E HA -0.258 4.439 4.350 0.579 0.000 0.196 86 E C 2.058 178.785 176.600 0.212 0.000 1.000 86 E CA 1.761 58.197 56.400 0.059 0.000 0.804 86 E CB -0.239 29.474 29.700 0.022 0.000 0.740 86 E HN 0.530 nan 8.360 nan 0.000 0.454 87 H N -1.460 117.691 119.070 0.135 0.000 2.319 87 H HA -0.095 4.810 4.556 0.582 0.000 0.299 87 H C 1.996 177.443 175.328 0.199 0.000 1.092 87 H CA 1.409 57.570 56.048 0.187 0.000 1.302 87 H CB 0.024 29.919 29.762 0.221 0.000 1.373 87 H HN 0.178 nan 8.280 nan 0.000 0.497 88 T N 1.060 115.807 114.554 0.321 0.000 2.746 88 T HA -0.130 4.567 4.350 0.579 0.000 0.267 88 T C 2.175 177.093 174.700 0.364 0.000 1.039 88 T CA 0.930 63.220 62.100 0.317 0.000 1.142 88 T CB -0.238 68.806 68.868 0.293 0.000 0.866 88 T HN 0.202 nan 8.240 nan 0.000 0.444 89 L N 0.992 122.419 121.223 0.340 0.000 2.093 89 L HA -0.103 4.585 4.340 0.579 0.000 0.208 89 L C 2.658 179.655 176.870 0.211 0.000 1.085 89 L CA 0.866 55.875 54.840 0.282 0.000 0.755 89 L CB -0.632 41.550 42.059 0.206 0.000 0.904 89 L HN 0.224 nan 8.230 nan 0.000 0.435 90 N N 0.281 119.133 118.700 0.254 0.000 2.025 90 N HA -0.261 4.827 4.740 0.579 0.000 0.194 90 N C 1.758 177.439 175.510 0.285 0.000 1.044 90 N CA 1.721 54.941 53.050 0.284 0.000 0.851 90 N CB -0.248 38.423 38.487 0.307 0.000 1.036 90 N HN 0.413 nan 8.380 nan 0.000 0.422 91 E N 1.012 121.382 120.200 0.282 0.000 2.048 91 E HA -0.238 4.459 4.350 0.579 0.000 0.202 91 E C 1.943 178.654 176.600 0.186 0.000 1.021 91 E CA 1.381 57.951 56.400 0.284 0.000 0.825 91 E CB 0.026 29.889 29.700 0.272 0.000 0.756 91 E HN 0.062 nan 8.360 nan 0.000 0.454 92 K N 0.920 121.389 120.400 0.116 0.000 2.026 92 K HA -0.182 4.486 4.320 0.579 0.000 0.208 92 K C 2.337 178.887 176.600 -0.083 0.000 1.048 92 K CA 1.493 57.735 56.287 -0.074 0.000 0.929 92 K CB -0.347 31.893 32.500 -0.433 0.000 0.713 92 K HN 0.110 nan 8.250 nan 0.000 0.439 93 R N 0.423 120.904 120.500 -0.032 0.000 2.081 93 R HA -0.061 4.626 4.340 0.579 0.000 0.235 93 R C 2.434 178.827 176.300 0.153 0.000 1.131 93 R CA 1.399 57.486 56.100 -0.021 0.000 0.960 93 R CB -0.199 30.062 30.300 -0.066 0.000 0.856 93 R HN 0.195 nan 8.270 nan 0.000 0.436 94 I N 0.528 121.276 120.570 0.297 0.000 2.286 94 I HA -0.264 4.253 4.170 0.579 0.000 0.245 94 I C 2.123 178.397 176.117 0.262 0.000 1.104 94 I CA 0.994 62.556 61.300 0.437 0.000 1.397 94 I CB -0.102 38.181 38.000 0.472 0.000 1.072 94 I HN 0.240 nan 8.210 nan 0.000 0.417 95 L N 0.547 121.810 121.223 0.066 0.000 2.217 95 L HA -0.183 4.504 4.340 0.579 0.000 0.211 95 L C 2.460 179.318 176.870 -0.020 0.000 1.107 95 L CA 0.862 55.652 54.840 -0.084 0.000 0.783 95 L CB -0.374 41.582 42.059 -0.173 0.000 0.919 95 L HN 0.394 nan 8.230 nan 0.000 0.442 96 Q N -0.482 119.314 119.800 -0.006 0.000 2.472 96 Q HA 0.005 4.692 4.340 0.579 0.000 0.208 96 Q C 1.449 177.460 176.000 0.018 0.000 0.958 96 Q CA 1.247 57.035 55.803 -0.026 0.000 0.932 96 Q CB -0.059 28.635 28.738 -0.072 0.000 1.007 96 Q HN 0.275 nan 8.270 nan 0.000 0.508 97 A N 0.240 123.118 122.820 0.097 0.000 2.287 97 A HA 0.391 5.058 4.320 0.579 0.000 0.214 97 A C 0.722 178.549 177.584 0.405 0.000 1.228 97 A CA 0.222 52.336 52.037 0.129 0.000 0.939 97 A CB 0.254 19.167 19.000 -0.145 0.000 0.992 97 A HN 0.310 nan 8.150 nan 0.000 0.502 98 V N -1.273 118.900 119.914 0.432 0.000 3.083 98 V HA 0.551 5.019 4.120 0.579 0.000 0.306 98 V C -0.302 175.991 176.094 0.331 0.000 1.077 98 V CA -0.737 61.845 62.300 0.469 0.000 1.073 98 V CB 1.285 33.333 31.823 0.376 0.000 1.081 98 V HN 0.317 nan 8.190 nan 0.000 0.474 99 N N 1.269 120.212 118.700 0.405 0.000 2.699 99 N HA 0.421 5.509 4.740 0.579 0.000 0.271 99 N C -2.160 173.363 175.510 0.021 0.000 1.216 99 N CA -0.159 53.001 53.050 0.183 0.000 0.844 99 N CB 1.647 40.237 38.487 0.172 0.000 1.462 99 N HN 0.767 nan 8.380 nan 0.000 0.555 100 F N 4.000 123.776 119.950 -0.290 0.000 2.654 100 F HA 0.553 5.425 4.527 0.574 0.000 0.308 100 F C -1.714 173.900 175.800 -0.310 0.000 1.108 100 F CA -1.608 56.133 58.000 -0.430 0.000 0.957 100 F CB 1.841 40.400 39.000 -0.735 0.000 1.309 100 F HN 0.176 nan 8.300 nan 0.000 0.446 101 P HA -0.046 nan 4.420 nan 0.000 0.229 101 P C 0.438 177.316 177.300 -0.703 0.000 1.160 101 P CA 1.276 63.808 63.100 -0.947 0.000 0.777 101 P CB 0.089 30.952 31.700 -1.395 0.000 0.814 102 F N -0.338 119.536 119.950 -0.127 0.000 2.647 102 F HA 0.339 4.887 4.527 0.035 0.000 0.300 102 F C 0.907 176.789 175.800 0.136 0.000 1.106 102 F CA -0.604 57.427 58.000 0.051 0.000 1.313 102 F CB -0.180 38.898 39.000 0.131 0.000 1.007 102 F HN -0.237 nan 8.300 nan 0.000 0.536 103 L N 1.587 122.937 121.223 0.211 0.000 2.325 103 L HA 0.478 5.166 4.340 0.579 0.000 0.281 103 L C -0.126 176.802 176.870 0.097 0.000 1.004 103 L CA -1.311 53.649 54.840 0.199 0.000 0.823 103 L CB 1.951 44.132 42.059 0.204 0.000 1.236 103 L HN -0.170 nan 8.230 nan 0.000 0.415 104 V N 0.656 120.633 119.914 0.105 0.000 2.763 104 V HA 0.149 4.617 4.120 0.579 0.000 0.306 104 V C 0.298 176.399 176.094 0.012 0.000 1.059 104 V CA -0.533 61.808 62.300 0.068 0.000 1.138 104 V CB 0.419 32.301 31.823 0.098 0.000 0.940 104 V HN 0.760 nan 8.190 nan 0.000 0.489 105 K N 2.728 123.133 120.400 0.009 0.000 2.205 105 K HA 0.455 5.122 4.320 0.579 0.000 0.279 105 K C -0.658 175.908 176.600 -0.057 0.000 1.027 105 K CA -0.848 55.422 56.287 -0.027 0.000 0.932 105 K CB 1.197 33.683 32.500 -0.023 0.000 1.032 105 K HN 0.743 nan 8.250 nan 0.000 0.466 106 L N 5.567 126.736 121.223 -0.091 0.000 2.328 106 L HA 0.119 4.806 4.340 0.579 0.000 0.280 106 L C 0.888 177.635 176.870 -0.205 0.000 1.111 106 L CA 0.344 55.113 54.840 -0.118 0.000 0.909 106 L CB 0.334 42.335 42.059 -0.097 0.000 1.277 106 L HN 0.728 nan 8.230 nan 0.000 0.433 107 E N 3.528 123.521 120.200 -0.344 0.000 2.028 107 E HA -0.038 4.660 4.350 0.579 0.000 0.191 107 E C -0.269 175.812 176.600 -0.865 0.000 0.988 107 E CA 1.463 57.430 56.400 -0.721 0.000 0.799 107 E CB -0.021 29.015 29.700 -1.107 0.000 0.755 107 E HN 0.469 nan 8.360 nan 0.000 0.447 108 F N -0.897 118.987 119.950 -0.111 0.000 2.613 108 F HA 0.371 5.250 4.527 0.587 0.000 0.314 108 F C -0.173 175.649 175.800 0.036 0.000 1.075 108 F CA -1.132 56.881 58.000 0.022 0.000 0.945 108 F CB 1.940 41.035 39.000 0.157 0.000 1.310 108 F HN -0.277 nan 8.300 nan 0.000 0.467 109 S N 1.447 117.347 115.700 0.333 0.000 2.546 109 S HA 0.901 5.719 4.470 0.579 0.000 0.272 109 S C -1.297 173.521 174.600 0.364 0.000 1.140 109 S CA -0.647 57.668 58.200 0.192 0.000 0.920 109 S CB 1.738 64.945 63.200 0.011 0.000 1.083 109 S HN 0.856 nan 8.310 nan 0.000 0.476 110 F N -0.446 119.719 119.950 0.359 0.000 3.090 110 F HA 0.889 5.764 4.527 0.579 0.000 0.324 110 F C -1.531 174.483 175.800 0.355 0.000 1.189 110 F CA -1.161 57.018 58.000 0.298 0.000 0.907 110 F CB 0.868 39.948 39.000 0.135 0.000 1.445 110 F HN 0.869 nan 8.300 nan 0.000 0.500 111 K N -0.341 120.361 120.400 0.504 0.000 2.575 111 K HA 0.660 5.327 4.320 0.579 0.000 0.279 111 K C -2.349 174.453 176.600 0.337 0.000 0.969 111 K CA -0.759 55.718 56.287 0.316 0.000 0.868 111 K CB 2.795 35.337 32.500 0.069 0.000 1.457 111 K HN 0.809 nan 8.250 nan 0.000 0.426 112 D N -0.725 119.836 120.400 0.269 0.000 2.989 112 D HA 0.170 5.157 4.640 0.579 0.000 0.284 112 D C 0.176 176.541 176.300 0.108 0.000 1.212 112 D CA -0.663 53.454 54.000 0.196 0.000 1.055 112 D CB 0.162 41.083 40.800 0.202 0.000 1.351 112 D HN 0.608 nan 8.370 nan 0.000 0.611 113 N N -1.089 117.665 118.700 0.090 0.000 2.149 113 N HA -0.098 4.989 4.740 0.579 0.000 0.188 113 N C 0.857 176.378 175.510 0.018 0.000 1.019 113 N CA 1.332 54.415 53.050 0.054 0.000 0.857 113 N CB 0.012 38.531 38.487 0.053 0.000 0.997 113 N HN 0.240 nan 8.380 nan 0.000 0.426 114 S N -0.772 114.930 115.700 0.004 0.000 2.549 114 S HA 0.198 5.016 4.470 0.579 0.000 0.225 114 S C -0.074 174.429 174.600 -0.161 0.000 1.039 114 S CA -0.376 57.792 58.200 -0.053 0.000 0.942 114 S CB 0.493 63.677 63.200 -0.028 0.000 0.881 114 S HN 0.250 nan 8.310 nan 0.000 0.503 115 N N 0.760 119.344 118.700 -0.193 0.000 2.509 115 N HA 0.557 5.645 4.740 0.579 0.000 0.280 115 N C -1.423 173.711 175.510 -0.626 0.000 1.306 115 N CA -0.521 52.235 53.050 -0.489 0.000 0.782 115 N CB 1.366 39.401 38.487 -0.754 0.000 1.493 115 N HN 0.044 nan 8.380 nan 0.000 0.498 116 L N 0.984 121.659 121.223 -0.913 0.000 2.334 116 L HA 0.535 5.223 4.340 0.579 0.000 0.276 116 L C -1.253 175.046 176.870 -0.951 0.000 1.014 116 L CA -0.754 53.504 54.840 -0.970 0.000 0.815 116 L CB 1.032 42.369 42.059 -1.204 0.000 1.268 116 L HN 0.468 nan 8.230 nan 0.000 0.428 117 Y N 2.295 122.248 120.300 -0.578 0.000 2.421 117 Y HA 0.533 5.430 4.550 0.577 0.000 0.339 117 Y C -0.300 175.372 175.900 -0.380 0.000 0.996 117 Y CA -0.661 57.065 58.100 -0.622 0.000 1.046 117 Y CB 2.246 39.895 38.460 -1.352 0.000 1.226 117 Y HN 0.390 nan 8.280 nan 0.000 0.445 118 M N 4.332 123.883 119.600 -0.082 0.000 2.022 118 M HA 0.412 5.239 4.480 0.579 0.000 0.298 118 M C -1.459 174.803 176.300 -0.063 0.000 0.909 118 M CA -0.697 54.591 55.300 -0.019 0.000 0.914 118 M CB 1.444 34.072 32.600 0.047 0.000 1.486 118 M HN 0.323 nan 8.290 nan 0.000 0.415 119 V N 5.161 125.031 119.914 -0.074 0.000 2.406 119 V HA 0.507 4.974 4.120 0.579 0.000 0.272 119 V C 0.077 176.096 176.094 -0.126 0.000 1.043 119 V CA 0.022 62.260 62.300 -0.103 0.000 0.915 119 V CB 1.164 32.918 31.823 -0.115 0.000 0.988 119 V HN 0.890 nan 8.190 nan 0.000 0.466 120 M N 2.360 121.934 119.600 -0.042 0.000 2.719 120 M HA 0.501 5.328 4.480 0.579 0.000 0.291 120 M C -0.269 176.158 176.300 0.212 0.000 1.264 120 M CA -0.793 54.507 55.300 0.000 0.000 0.811 120 M CB 2.028 34.645 32.600 0.028 0.000 1.756 120 M HN 0.441 nan 8.290 nan 0.000 0.464 121 E N 0.875 121.211 120.200 0.226 0.000 2.414 121 E HA -0.017 4.681 4.350 0.579 0.000 0.263 121 E C -1.552 175.235 176.600 0.312 0.000 1.000 121 E CA 0.230 56.832 56.400 0.337 0.000 0.914 121 E CB 0.613 30.428 29.700 0.190 0.000 0.948 121 E HN 0.332 nan 8.360 nan 0.000 0.444 122 Y N 3.196 123.608 120.300 0.188 0.000 2.316 122 Y HA 0.227 5.132 4.550 0.592 0.000 0.331 122 Y C -0.695 175.266 175.900 0.102 0.000 1.083 122 Y CA -0.738 57.436 58.100 0.124 0.000 1.206 122 Y CB 0.693 39.220 38.460 0.111 0.000 1.195 122 Y HN 0.145 nan 8.280 nan 0.000 0.497 123 V N 9.714 129.415 119.914 -0.355 0.000 2.266 123 V HA 0.313 4.780 4.120 0.579 0.000 0.271 123 V C -1.572 174.247 176.094 -0.458 0.000 1.032 123 V CA -0.638 61.477 62.300 -0.308 0.000 0.806 123 V CB 0.228 32.029 31.823 -0.035 0.000 1.052 123 V HN 0.852 nan 8.190 nan 0.000 0.449 124 P HA -0.099 nan 4.420 nan 0.000 0.222 124 P C 1.697 179.000 177.300 0.004 0.000 1.147 124 P CA 1.719 64.625 63.100 -0.324 0.000 0.790 124 P CB 0.043 31.655 31.700 -0.146 0.000 0.780 125 G N -0.971 107.777 108.800 -0.087 0.000 2.499 125 G HA2 0.238 4.546 3.960 0.579 0.000 0.221 125 G HA3 0.238 4.546 3.960 0.579 0.000 0.221 125 G C 1.047 175.959 174.900 0.020 0.000 1.109 125 G CA 1.059 46.140 45.100 -0.032 0.000 0.749 125 G HN 0.942 nan 8.290 nan 0.000 0.568 126 G N -0.861 107.807 108.800 -0.220 0.000 2.756 126 G HA2 -0.121 4.187 3.960 0.579 0.000 0.678 126 G HA3 -0.121 4.187 3.960 0.579 0.000 0.678 126 G C -0.465 174.392 174.900 -0.072 0.000 1.349 126 G CA -0.283 44.450 45.100 -0.612 0.000 0.847 126 G HN 0.518 nan 8.290 nan 0.000 0.548 127 E N -0.179 119.978 120.200 -0.072 0.000 2.366 127 E HA 0.367 5.064 4.350 0.579 0.000 0.266 127 E C 1.693 178.433 176.600 0.233 0.000 1.051 127 E CA -0.143 56.344 56.400 0.145 0.000 0.884 127 E CB 1.100 30.929 29.700 0.215 0.000 1.006 127 E HN 0.560 nan 8.360 nan 0.000 0.417 128 M N 3.159 122.914 119.600 0.258 0.000 2.149 128 M HA -0.181 4.646 4.480 0.579 0.000 0.261 128 M C 1.734 178.215 176.300 0.302 0.000 1.064 128 M CA 1.524 57.010 55.300 0.309 0.000 1.102 128 M CB -0.095 32.603 32.600 0.162 0.000 1.369 128 M HN 0.723 nan 8.290 nan 0.000 0.408 129 F N 0.920 120.925 119.950 0.092 0.000 2.063 129 F HA -0.310 4.561 4.527 0.573 0.000 0.298 129 F C 2.209 178.004 175.800 -0.008 0.000 1.109 129 F CA 2.419 60.444 58.000 0.041 0.000 1.212 129 F CB -0.919 38.103 39.000 0.037 0.000 0.973 129 F HN 0.184 nan 8.300 nan 0.000 0.480 130 S N -0.211 115.357 115.700 -0.221 0.000 2.359 130 S HA -0.241 4.576 4.470 0.579 0.000 0.224 130 S C 1.878 176.231 174.600 -0.411 0.000 1.035 130 S CA 1.458 59.392 58.200 -0.444 0.000 1.018 130 S CB -0.795 62.162 63.200 -0.405 0.000 0.876 130 S HN 0.569 nan 8.310 nan 0.000 0.448 131 H N 0.593 119.644 119.070 -0.030 0.000 2.353 131 H HA 0.009 4.911 4.556 0.578 0.000 0.300 131 H C 2.298 177.650 175.328 0.041 0.000 1.090 131 H CA 1.283 57.333 56.048 0.003 0.000 1.327 131 H CB -0.814 28.993 29.762 0.075 0.000 1.383 131 H HN 0.230 nan 8.280 nan 0.000 0.508 132 L N 1.566 122.887 121.223 0.162 0.000 1.989 132 L HA -0.179 4.509 4.340 0.579 0.000 0.211 132 L C 2.517 179.256 176.870 -0.218 0.000 1.071 132 L CA 1.621 56.385 54.840 -0.127 0.000 0.749 132 L CB -0.385 41.519 42.059 -0.259 0.000 0.890 132 L HN 0.005 nan 8.230 nan 0.000 0.431 133 R N -0.474 119.828 120.500 -0.330 0.000 2.081 133 R HA -0.176 4.512 4.340 0.579 0.000 0.235 133 R C 2.413 178.582 176.300 -0.219 0.000 1.131 133 R CA 1.732 57.627 56.100 -0.341 0.000 0.960 133 R CB -0.764 29.172 30.300 -0.606 0.000 0.856 133 R HN 0.465 nan 8.270 nan 0.000 0.436 134 R N 0.931 121.310 120.500 -0.202 0.000 2.081 134 R HA -0.040 4.647 4.340 0.579 0.000 0.235 134 R C 2.216 178.470 176.300 -0.077 0.000 1.131 134 R CA 1.309 57.332 56.100 -0.128 0.000 0.960 134 R CB -0.144 30.084 30.300 -0.121 0.000 0.856 134 R HN 0.167 nan 8.270 nan 0.000 0.436 135 I N -0.586 119.959 120.570 -0.042 0.000 2.761 135 I HA 0.051 4.569 4.170 0.579 0.000 0.261 135 I C 1.740 177.840 176.117 -0.028 0.000 1.198 135 I CA 0.837 62.134 61.300 -0.006 0.000 1.482 135 I CB 0.058 38.115 38.000 0.095 0.000 1.100 135 I HN 0.623 nan 8.210 nan 0.000 0.445 136 G N 2.033 110.788 108.800 -0.075 0.000 3.586 136 G HA2 -0.281 4.027 3.960 0.579 0.000 0.212 136 G HA3 -0.281 4.027 3.960 0.579 0.000 0.212 136 G C 0.519 175.339 174.900 -0.134 0.000 1.411 136 G CA 0.181 45.230 45.100 -0.085 0.000 0.898 136 G HN 0.533 nan 8.290 nan 0.000 0.575 137 R N -1.016 119.407 120.500 -0.127 0.000 2.664 137 R HA 0.633 5.320 4.340 0.579 0.000 0.266 137 R C -1.445 174.840 176.300 -0.024 0.000 1.046 137 R CA -0.999 54.979 56.100 -0.202 0.000 0.885 137 R CB 0.378 30.595 30.300 -0.137 0.000 1.254 137 R HN 0.302 nan 8.270 nan 0.000 0.465 138 F N 1.129 121.013 119.950 -0.110 0.000 2.397 138 F HA 0.432 5.304 4.527 0.575 0.000 0.331 138 F C 0.926 176.664 175.800 -0.103 0.000 1.090 138 F CA -1.162 56.742 58.000 -0.159 0.000 1.065 138 F CB 1.673 40.517 39.000 -0.261 0.000 1.184 138 F HN 0.694 nan 8.300 nan 0.000 0.499 139 S N 0.507 116.288 115.700 0.136 0.000 2.584 139 S HA 0.086 4.904 4.470 0.579 0.000 0.270 139 S C 0.985 175.640 174.600 0.092 0.000 1.346 139 S CA -0.592 57.642 58.200 0.056 0.000 1.018 139 S CB 0.674 63.895 63.200 0.035 0.000 0.899 139 S HN 0.689 nan 8.310 nan 0.000 0.542 140 E N 1.599 121.836 120.200 0.062 0.000 2.070 140 E HA -0.138 4.559 4.350 0.579 0.000 0.197 140 E C -0.801 175.902 176.600 0.172 0.000 1.004 140 E CA 1.554 58.050 56.400 0.160 0.000 0.805 140 E CB -1.406 28.403 29.700 0.181 0.000 0.744 140 E HN 0.576 nan 8.360 nan 0.000 0.451 141 P HA -0.206 nan 4.420 nan 0.000 0.214 141 P C 1.127 178.381 177.300 -0.076 0.000 1.163 141 P CA 1.417 64.460 63.100 -0.096 0.000 0.889 141 P CB -0.107 31.524 31.700 -0.115 0.000 0.790 142 H N -0.880 118.082 119.070 -0.179 0.000 2.422 142 H HA -0.118 4.781 4.556 0.572 0.000 0.298 142 H C 1.755 176.923 175.328 -0.267 0.000 1.098 142 H CA 1.097 56.951 56.048 -0.323 0.000 1.315 142 H CB -0.080 29.491 29.762 -0.319 0.000 1.382 142 H HN 0.026 nan 8.280 nan 0.000 0.523 143 A N 0.926 123.850 122.820 0.174 0.000 1.898 143 A HA -0.108 4.559 4.320 0.579 0.000 0.214 143 A C 2.355 180.116 177.584 0.296 0.000 1.183 143 A CA 1.066 53.306 52.037 0.337 0.000 0.622 143 A CB -0.520 18.710 19.000 0.382 0.000 0.824 143 A HN 0.443 nan 8.150 nan 0.000 0.444 144 R N -1.353 119.203 120.500 0.093 0.000 2.127 144 R HA -0.174 4.514 4.340 0.579 0.000 0.238 144 R C 1.869 178.078 176.300 -0.153 0.000 1.134 144 R CA 1.841 57.685 56.100 -0.427 0.000 0.975 144 R CB -0.442 29.130 30.300 -1.214 0.000 0.865 144 R HN 0.524 nan 8.270 nan 0.000 0.447 145 F N 0.146 119.927 119.950 -0.281 0.000 2.234 145 F HA -0.172 4.718 4.527 0.606 0.000 0.299 145 F C 1.092 176.791 175.800 -0.168 0.000 1.087 145 F CA 1.161 58.971 58.000 -0.316 0.000 1.340 145 F CB -0.070 38.632 39.000 -0.498 0.000 1.031 145 F HN -0.010 nan 8.300 nan 0.000 0.500 146 Y N 0.122 120.412 120.300 -0.017 0.000 2.269 146 Y HA 0.216 5.110 4.550 0.574 0.000 0.294 146 Y C 2.572 178.456 175.900 -0.027 0.000 1.120 146 Y CA 0.320 58.367 58.100 -0.089 0.000 1.159 146 Y CB -1.486 37.065 38.460 0.152 0.000 1.024 146 Y HN 0.122 nan 8.280 nan 0.000 0.532 147 A N 0.456 123.466 122.820 0.317 0.000 1.865 147 A HA -0.153 4.514 4.320 0.579 0.000 0.217 147 A C 2.532 180.344 177.584 0.381 0.000 1.191 147 A CA 2.211 54.491 52.037 0.404 0.000 0.623 147 A CB -1.309 18.077 19.000 0.643 0.000 0.826 147 A HN 0.365 nan 8.150 nan 0.000 0.444 148 A N -0.731 122.321 122.820 0.387 0.000 1.903 148 A HA -0.329 4.338 4.320 0.579 0.000 0.219 148 A C 2.132 179.892 177.584 0.293 0.000 1.191 148 A CA 2.087 54.355 52.037 0.384 0.000 0.638 148 A CB -0.775 18.160 19.000 -0.108 0.000 0.823 148 A HN 0.687 nan 8.150 nan 0.000 0.451 149 Q N -1.079 118.663 119.800 -0.098 0.000 2.124 149 Q HA -0.122 4.566 4.340 0.579 0.000 0.202 149 Q C 2.028 177.941 176.000 -0.145 0.000 0.977 149 Q CA 1.252 56.802 55.803 -0.421 0.000 0.850 149 Q CB -0.228 27.938 28.738 -0.953 0.000 0.901 149 Q HN 0.647 nan 8.270 nan 0.000 0.429 150 I N -0.137 120.369 120.570 -0.106 0.000 2.252 150 I HA -0.191 4.326 4.170 0.579 0.000 0.245 150 I C 2.284 178.235 176.117 -0.276 0.000 1.102 150 I CA 0.921 62.049 61.300 -0.287 0.000 1.385 150 I CB -0.973 36.837 38.000 -0.317 0.000 1.064 150 I HN 0.066 nan 8.210 nan 0.000 0.414 151 V N 1.170 121.131 119.914 0.080 0.000 2.287 151 V HA -0.277 4.191 4.120 0.579 0.000 0.248 151 V C 2.619 178.834 176.094 0.202 0.000 1.053 151 V CA 1.670 64.129 62.300 0.265 0.000 1.027 151 V CB -0.424 31.507 31.823 0.180 0.000 0.646 151 V HN 0.310 nan 8.190 nan 0.000 0.447 152 L N -0.612 120.736 121.223 0.208 0.000 2.017 152 L HA -0.173 4.514 4.340 0.579 0.000 0.208 152 L C 2.621 179.619 176.870 0.212 0.000 1.073 152 L CA 2.100 57.097 54.840 0.261 0.000 0.745 152 L CB -1.038 41.371 42.059 0.583 0.000 0.894 152 L HN 0.356 nan 8.230 nan 0.000 0.432 153 T N -0.267 114.487 114.554 0.334 0.000 2.759 153 T HA -0.166 4.531 4.350 0.579 0.000 0.269 153 T C 1.657 176.406 174.700 0.083 0.000 1.042 153 T CA 1.188 63.381 62.100 0.154 0.000 1.140 153 T CB -0.257 68.823 68.868 0.355 0.000 0.864 153 T HN 0.071 nan 8.240 nan 0.000 0.455 154 F N 1.432 121.272 119.950 -0.183 0.000 2.325 154 F HA 0.109 4.992 4.527 0.594 0.000 0.299 154 F C 2.385 177.886 175.800 -0.499 0.000 1.090 154 F CA 0.049 57.709 58.000 -0.566 0.000 1.392 154 F CB -0.694 37.751 39.000 -0.924 0.000 1.053 154 F HN 0.308 nan 8.300 nan 0.000 0.521 155 E N -0.924 119.308 120.200 0.053 0.000 2.107 155 E HA -0.235 4.463 4.350 0.579 0.000 0.191 155 E C 2.186 178.778 176.600 -0.013 0.000 0.982 155 E CA 0.689 57.132 56.400 0.072 0.000 0.809 155 E CB -0.306 29.432 29.700 0.064 0.000 0.756 155 E HN 0.367 nan 8.360 nan 0.000 0.459 156 Y N 1.493 121.635 120.300 -0.264 0.000 2.060 156 Y HA -0.243 4.671 4.550 0.606 0.000 0.276 156 Y C 2.011 177.765 175.900 -0.243 0.000 1.127 156 Y CA 1.923 59.811 58.100 -0.354 0.000 1.104 156 Y CB -0.647 37.296 38.460 -0.861 0.000 0.983 156 Y HN -0.010 nan 8.280 nan 0.000 0.483 157 L N -0.450 120.628 121.223 -0.240 0.000 1.997 157 L HA -0.366 4.322 4.340 0.579 0.000 0.216 157 L C 2.569 179.332 176.870 -0.179 0.000 1.074 157 L CA 1.895 56.585 54.840 -0.251 0.000 0.763 157 L CB -0.969 41.077 42.059 -0.022 0.000 0.890 157 L HN 0.381 nan 8.230 nan 0.000 0.434 158 H N -0.582 118.348 119.070 -0.233 0.000 2.387 158 H HA -0.114 4.795 4.556 0.588 0.000 0.299 158 H C 2.606 177.810 175.328 -0.206 0.000 1.090 158 H CA 1.360 57.288 56.048 -0.201 0.000 1.332 158 H CB -0.605 29.094 29.762 -0.105 0.000 1.386 158 H HN 0.436 nan 8.280 nan 0.000 0.516 159 S N 0.148 115.794 115.700 -0.090 0.000 2.400 159 S HA -0.104 4.714 4.470 0.579 0.000 0.232 159 S C 1.750 176.200 174.600 -0.250 0.000 1.025 159 S CA 0.937 59.050 58.200 -0.144 0.000 0.993 159 S CB -0.330 62.784 63.200 -0.144 0.000 0.808 159 S HN 0.129 nan 8.310 nan 0.000 0.478 160 L N 1.711 122.690 121.223 -0.407 0.000 2.592 160 L HA 0.314 5.002 4.340 0.579 0.000 0.227 160 L C 0.350 176.958 176.870 -0.435 0.000 1.127 160 L CA 0.550 55.067 54.840 -0.538 0.000 0.884 160 L CB -0.946 40.508 42.059 -1.010 0.000 1.065 160 L HN 0.290 nan 8.230 nan 0.000 0.457 161 D N -1.640 118.580 120.400 -0.300 0.000 3.070 161 D HA -0.161 4.827 4.640 0.579 0.000 0.210 161 D C 0.038 176.189 176.300 -0.248 0.000 1.103 161 D CA 0.337 54.184 54.000 -0.254 0.000 0.980 161 D CB -0.697 39.958 40.800 -0.243 0.000 1.100 161 D HN 0.076 nan 8.370 nan 0.000 0.423 162 L N 1.167 122.244 121.223 -0.243 0.000 2.350 162 L HA 0.500 5.188 4.340 0.579 0.000 0.275 162 L C 0.819 177.638 176.870 -0.085 0.000 1.099 162 L CA -0.227 54.527 54.840 -0.144 0.000 0.808 162 L CB 1.003 42.992 42.059 -0.116 0.000 1.149 162 L HN -0.002 nan 8.230 nan 0.000 0.442 163 I N 2.201 122.722 120.570 -0.082 0.000 2.433 163 I HA 0.141 4.659 4.170 0.579 0.000 0.292 163 I C 0.204 176.301 176.117 -0.034 0.000 1.001 163 I CA -0.666 60.571 61.300 -0.106 0.000 1.119 163 I CB 1.939 39.849 38.000 -0.150 0.000 1.289 163 I HN 0.541 nan 8.210 nan 0.000 0.438 164 Y N 6.103 126.275 120.300 -0.214 0.000 2.176 164 Y HA 0.006 4.926 4.550 0.617 0.000 0.291 164 Y C 1.556 177.376 175.900 -0.134 0.000 1.122 164 Y CA 1.158 59.107 58.100 -0.251 0.000 1.128 164 Y CB 0.161 38.465 38.460 -0.260 0.000 1.005 164 Y HN 0.560 nan 8.280 nan 0.000 0.509 165 R N -0.452 119.885 120.500 -0.272 0.000 3.994 165 R HA -0.237 4.451 4.340 0.579 0.000 0.403 165 R C -0.559 175.606 176.300 -0.225 0.000 1.126 165 R CA 1.159 57.134 56.100 -0.209 0.000 1.143 165 R CB -2.038 28.193 30.300 -0.115 0.000 1.695 165 R HN 0.381 nan 8.270 nan 0.000 0.555 166 D N 0.096 120.140 120.400 -0.592 0.000 2.940 166 D HA 0.164 5.152 4.640 0.579 0.000 0.366 166 D C -0.887 175.367 176.300 -0.077 0.000 1.446 166 D CA -0.432 53.389 54.000 -0.299 0.000 0.780 166 D CB 0.410 41.029 40.800 -0.302 0.000 1.206 166 D HN 0.041 nan 8.370 nan 0.000 0.454 167 L N 2.101 123.452 121.223 0.212 0.000 2.456 167 L HA 0.392 5.080 4.340 0.579 0.000 0.272 167 L C -0.244 176.558 176.870 -0.113 0.000 1.189 167 L CA 0.750 55.803 54.840 0.355 0.000 0.846 167 L CB 0.018 42.384 42.059 0.512 0.000 1.111 167 L HN 0.274 nan 8.230 nan 0.000 0.475 168 K N 2.255 122.555 120.400 -0.166 0.000 2.880 168 K HA 0.193 4.860 4.320 0.579 0.000 0.302 168 K C -2.884 173.654 176.600 -0.103 0.000 1.135 168 K CA -1.038 54.948 56.287 -0.501 0.000 0.917 168 K CB -0.012 32.035 32.500 -0.755 0.000 1.387 168 K HN 0.129 nan 8.250 nan 0.000 0.380 169 P HA -0.260 nan 4.420 nan 0.000 0.218 169 P C 0.433 177.817 177.300 0.141 0.000 1.154 169 P CA 1.860 65.050 63.100 0.150 0.000 0.872 169 P CB 0.136 32.000 31.700 0.274 0.000 0.790 170 E N -1.160 119.053 120.200 0.022 0.000 2.160 170 E HA -0.154 4.543 4.350 0.579 0.000 0.195 170 E C 1.171 177.800 176.600 0.049 0.000 0.991 170 E CA 1.046 57.422 56.400 -0.039 0.000 0.810 170 E CB -0.731 28.843 29.700 -0.210 0.000 0.742 170 E HN 0.290 nan 8.360 nan 0.000 0.466 171 N N -0.054 118.679 118.700 0.056 0.000 2.314 171 N HA 0.103 5.190 4.740 0.579 0.000 0.200 171 N C -0.724 174.870 175.510 0.139 0.000 1.135 171 N CA 0.238 53.359 53.050 0.117 0.000 0.835 171 N CB 0.403 38.986 38.487 0.160 0.000 0.989 171 N HN 0.115 nan 8.380 nan 0.000 0.478 172 L N 1.171 122.466 121.223 0.120 0.000 2.319 172 L HA 0.470 5.157 4.340 0.579 0.000 0.281 172 L C -0.291 176.644 176.870 0.108 0.000 1.005 172 L CA -0.492 54.404 54.840 0.094 0.000 0.828 172 L CB 1.644 43.727 42.059 0.040 0.000 1.227 172 L HN -0.226 nan 8.230 nan 0.000 0.415 173 L N 4.026 125.318 121.223 0.115 0.000 2.360 173 L HA 0.577 5.265 4.340 0.579 0.000 0.271 173 L C -0.252 176.657 176.870 0.065 0.000 1.057 173 L CA -0.670 54.245 54.840 0.124 0.000 0.803 173 L CB 2.103 44.258 42.059 0.161 0.000 1.207 173 L HN 0.472 nan 8.230 nan 0.000 0.445 174 I N 1.140 121.739 120.570 0.048 0.000 2.362 174 I HA 0.191 4.708 4.170 0.579 0.000 0.289 174 I C -0.458 175.628 176.117 -0.053 0.000 0.994 174 I CA -0.800 60.490 61.300 -0.016 0.000 1.158 174 I CB 1.578 39.531 38.000 -0.078 0.000 1.315 174 I HN 0.626 nan 8.210 nan 0.000 0.451 175 D N 4.385 124.765 120.400 -0.034 0.000 2.440 175 D HA 0.105 5.093 4.640 0.579 0.000 0.269 175 D C 0.772 176.968 176.300 -0.173 0.000 1.249 175 D CA -0.307 53.635 54.000 -0.097 0.000 1.055 175 D CB 0.559 41.334 40.800 -0.041 0.000 1.104 175 D HN 0.477 nan 8.370 nan 0.000 0.561 176 Q N -1.033 118.617 119.800 -0.250 0.000 2.020 176 Q HA -0.194 4.493 4.340 0.579 0.000 0.202 176 Q C 1.996 177.934 176.000 -0.104 0.000 0.982 176 Q CA 1.393 57.023 55.803 -0.287 0.000 0.838 176 Q CB -0.270 28.249 28.738 -0.366 0.000 0.899 176 Q HN 0.528 nan 8.270 nan 0.000 0.423 177 Q N -0.693 119.095 119.800 -0.020 0.000 2.561 177 Q HA -0.076 4.611 4.340 0.579 0.000 0.217 177 Q C 0.823 176.902 176.000 0.132 0.000 0.980 177 Q CA 0.594 56.449 55.803 0.088 0.000 0.927 177 Q CB 0.064 28.890 28.738 0.147 0.000 0.980 177 Q HN 0.643 nan 8.270 nan 0.000 0.525 178 G N -0.479 108.322 108.800 0.003 0.000 2.157 178 G HA2 -0.292 4.016 3.960 0.579 0.000 0.248 178 G HA3 -0.292 4.016 3.960 0.579 0.000 0.248 178 G C -0.303 174.656 174.900 0.098 0.000 0.979 178 G CA -0.075 44.962 45.100 -0.103 0.000 0.650 178 G HN 0.293 nan 8.290 nan 0.000 0.529 179 Y N 0.181 120.573 120.300 0.153 0.000 2.374 179 Y HA 0.633 5.491 4.550 0.513 0.000 0.322 179 Y C 1.284 177.237 175.900 0.087 0.000 1.275 179 Y CA -1.230 56.978 58.100 0.180 0.000 1.307 179 Y CB 0.554 39.124 38.460 0.183 0.000 1.282 179 Y HN 0.025 nan 8.280 nan 0.000 0.509 180 I N 2.256 122.905 120.570 0.130 0.000 2.696 180 I HA 0.074 4.592 4.170 0.579 0.000 0.284 180 I C -0.288 175.941 176.117 0.186 0.000 1.129 180 I CA -0.486 60.843 61.300 0.048 0.000 1.410 180 I CB 0.533 38.476 38.000 -0.095 0.000 1.399 180 I HN 0.490 nan 8.210 nan 0.000 0.579 181 Q N 4.702 124.586 119.800 0.140 0.000 2.294 181 Q HA 0.354 5.041 4.340 0.579 0.000 0.264 181 Q C -1.025 175.069 176.000 0.157 0.000 0.992 181 Q CA -0.612 55.292 55.803 0.169 0.000 0.747 181 Q CB 2.457 31.273 28.738 0.130 0.000 1.262 181 Q HN 0.315 nan 8.270 nan 0.000 0.452 182 V N 3.120 123.145 119.914 0.184 0.000 2.488 182 V HA 0.348 4.815 4.120 0.579 0.000 0.277 182 V C 0.810 177.074 176.094 0.283 0.000 1.046 182 V CA 0.138 62.544 62.300 0.176 0.000 0.986 182 V CB 0.916 32.791 31.823 0.085 0.000 0.989 182 V HN 0.871 nan 8.190 nan 0.000 0.475 183 T N 0.822 115.547 114.554 0.285 0.000 2.927 183 T HA 0.571 5.269 4.350 0.579 0.000 0.286 183 T C -0.428 174.513 174.700 0.402 0.000 1.040 183 T CA -0.621 61.669 62.100 0.317 0.000 1.010 183 T CB 1.632 70.628 68.868 0.214 0.000 1.177 183 T HN 0.671 nan 8.240 nan 0.000 0.546 184 D N -0.238 120.375 120.400 0.356 0.000 4.844 184 D HA -0.164 4.824 4.640 0.579 0.000 0.239 184 D C -1.003 175.524 176.300 0.378 0.000 1.115 184 D CA 0.232 54.394 54.000 0.269 0.000 1.241 184 D CB -0.851 40.002 40.800 0.089 0.000 0.748 184 D HN 0.550 nan 8.370 nan 0.000 0.368 185 F N 1.376 121.400 119.950 0.124 0.000 2.684 185 F HA 0.357 5.215 4.527 0.550 0.000 0.298 185 F C 2.160 177.969 175.800 0.015 0.000 1.120 185 F CA 0.182 58.272 58.000 0.150 0.000 1.332 185 F CB 0.584 39.712 39.000 0.214 0.000 0.986 185 F HN 0.416 nan 8.300 nan 0.000 0.524 186 G N -0.321 108.463 108.800 -0.027 0.000 2.516 186 G HA2 -0.273 4.034 3.960 0.579 0.000 0.221 186 G HA3 -0.273 4.034 3.960 0.579 0.000 0.221 186 G C 1.161 175.886 174.900 -0.292 0.000 1.107 186 G CA 1.003 45.999 45.100 -0.174 0.000 0.747 186 G HN 0.297 nan 8.290 nan 0.000 0.567 187 F N 0.376 120.235 119.950 -0.150 0.000 2.706 187 F HA 0.564 5.439 4.527 0.580 0.000 0.313 187 F C 1.446 177.115 175.800 -0.217 0.000 1.096 187 F CA -1.304 56.511 58.000 -0.309 0.000 1.219 187 F CB -0.238 38.568 39.000 -0.323 0.000 1.051 187 F HN 0.142 nan 8.300 nan 0.000 0.568 188 A N 1.762 124.598 122.820 0.026 0.000 2.540 188 A HA 0.330 4.998 4.320 0.579 0.000 0.239 188 A C 0.417 178.093 177.584 0.154 0.000 1.061 188 A CA 0.349 52.439 52.037 0.089 0.000 0.758 188 A CB 0.023 19.208 19.000 0.308 0.000 0.991 188 A HN 0.303 nan 8.150 nan 0.000 0.502 189 K N 1.597 122.062 120.400 0.108 0.000 2.523 189 K HA 0.419 5.086 4.320 0.579 0.000 0.257 189 K C -0.792 175.839 176.600 0.052 0.000 0.932 189 K CA -0.705 55.653 56.287 0.118 0.000 0.812 189 K CB 1.593 34.139 32.500 0.077 0.000 1.326 189 K HN 0.753 nan 8.250 nan 0.000 0.433 190 R N 3.169 123.708 120.500 0.064 0.000 2.196 190 R HA 0.368 5.055 4.340 0.579 0.000 0.340 190 R C -1.407 174.848 176.300 -0.074 0.000 1.043 190 R CA -0.315 55.729 56.100 -0.093 0.000 0.883 190 R CB 0.609 30.714 30.300 -0.326 0.000 1.078 190 R HN 0.296 nan 8.270 nan 0.000 0.462 191 V N 4.393 124.233 119.914 -0.123 0.000 2.668 191 V HA 0.334 4.802 4.120 0.579 0.000 0.304 191 V C -0.785 175.217 176.094 -0.154 0.000 1.071 191 V CA -1.048 61.179 62.300 -0.121 0.000 0.894 191 V CB 2.054 33.785 31.823 -0.153 0.000 1.008 191 V HN 0.696 nan 8.190 nan 0.000 0.425 192 K N 3.242 123.569 120.400 -0.121 0.000 2.316 192 K HA 0.768 5.436 4.320 0.579 0.000 0.267 192 K C 0.376 176.906 176.600 -0.116 0.000 1.025 192 K CA 0.110 56.326 56.287 -0.119 0.000 0.896 192 K CB 1.692 34.141 32.500 -0.085 0.000 1.124 192 K HN 1.247 nan 8.250 nan 0.000 0.451 193 G N 2.005 110.714 108.800 -0.152 0.000 2.373 193 G HA2 -0.153 4.155 3.960 0.579 0.000 0.634 193 G HA3 -0.153 4.155 3.960 0.579 0.000 0.634 193 G C -1.152 173.571 174.900 -0.296 0.000 1.267 193 G CA -1.125 43.877 45.100 -0.164 0.000 1.008 193 G HN 0.507 nan 8.290 nan 0.000 0.497 194 R N -0.506 119.768 120.500 -0.377 0.000 2.582 194 R HA 0.622 5.309 4.340 0.579 0.000 0.271 194 R C -0.040 175.513 176.300 -1.245 0.000 1.078 194 R CA 0.316 55.967 56.100 -0.748 0.000 1.127 194 R CB 1.271 31.159 30.300 -0.686 0.000 1.038 194 R HN 0.622 nan 8.270 nan 0.000 0.500 195 T N 0.396 114.028 114.554 -1.537 0.000 2.903 195 T HA 0.401 5.099 4.350 0.579 0.000 0.299 195 T C -0.483 173.329 174.700 -1.480 0.000 1.093 195 T CA -0.621 60.678 62.100 -1.335 0.000 1.002 195 T CB 0.862 69.278 68.868 -0.753 0.000 1.127 195 T HN 0.660 nan 8.240 nan 0.000 0.488 196 W N 1.791 122.936 121.300 -0.257 0.000 2.714 196 W HA 0.172 5.181 4.660 0.582 0.000 0.353 196 W C 0.169 176.730 176.519 0.069 0.000 0.999 196 W CA -0.498 56.803 57.345 -0.074 0.000 1.629 196 W CB -0.088 29.342 29.460 -0.049 0.000 1.106 196 W HN 0.501 nan 8.180 nan 0.000 0.545 197 T N 3.380 118.074 114.554 0.233 0.000 2.853 197 T HA 0.079 4.777 4.350 0.579 0.000 0.298 197 T C 0.125 174.905 174.700 0.133 0.000 0.978 197 T CA 0.234 62.447 62.100 0.188 0.000 1.152 197 T CB 1.497 70.478 68.868 0.187 0.000 0.914 197 T HN -0.107 nan 8.240 nan 0.000 0.539 198 L N 5.832 127.078 121.223 0.039 0.000 2.325 198 L HA 0.442 5.130 4.340 0.579 0.000 0.284 198 L C -0.044 176.707 176.870 -0.198 0.000 1.089 198 L CA -0.360 54.431 54.840 -0.082 0.000 0.836 198 L CB -0.598 41.418 42.059 -0.072 0.000 1.184 198 L HN 1.006 nan 8.230 nan 0.000 0.444 199 C N 2.155 121.242 119.300 -0.355 0.000 3.285 199 C HA 1.006 5.814 4.460 0.579 0.000 0.325 199 C C 0.140 174.822 174.990 -0.514 0.000 1.304 199 C CA 0.099 58.711 59.018 -0.678 0.000 1.319 199 C CB 0.940 27.770 27.740 -1.517 0.000 1.640 199 C HN 1.139 nan 8.230 nan 0.000 0.477 200 G N 0.844 109.451 108.800 -0.322 0.000 2.270 200 G HA2 0.460 4.768 3.960 0.579 0.000 0.268 200 G HA3 0.460 4.768 3.960 0.579 0.000 0.268 200 G C -0.982 174.016 174.900 0.163 0.000 1.312 200 G CA 0.029 45.153 45.100 0.040 0.000 1.050 200 G HN 1.401 nan 8.290 nan 0.000 0.474 201 T N 2.443 117.100 114.554 0.172 0.000 2.848 201 T HA 0.605 5.302 4.350 0.579 0.000 0.285 201 T C -1.547 173.320 174.700 0.279 0.000 0.995 201 T CA -0.560 61.661 62.100 0.202 0.000 0.970 201 T CB 2.447 71.407 68.868 0.154 0.000 0.976 201 T HN 0.290 nan 8.240 nan 0.000 0.441 202 P HA -0.240 nan 4.420 nan 0.000 0.216 202 P C 1.260 178.767 177.300 0.345 0.000 1.151 202 P CA 1.431 64.740 63.100 0.349 0.000 0.953 202 P CB 0.213 32.043 31.700 0.217 0.000 0.789 203 E N -2.509 117.890 120.200 0.332 0.000 2.219 203 E HA -0.198 4.499 4.350 0.579 0.000 0.198 203 E C 1.588 178.328 176.600 0.234 0.000 0.998 203 E CA 1.238 57.815 56.400 0.294 0.000 0.818 203 E CB -0.725 29.144 29.700 0.281 0.000 0.741 203 E HN 0.496 nan 8.360 nan 0.000 0.477 204 Y N -0.378 120.094 120.300 0.286 0.000 2.462 204 Y HA 0.217 5.117 4.550 0.583 0.000 0.261 204 Y C 0.477 176.579 175.900 0.337 0.000 1.146 204 Y CA -0.328 57.973 58.100 0.334 0.000 1.283 204 Y CB 0.132 38.748 38.460 0.261 0.000 1.090 204 Y HN -0.096 nan 8.280 nan 0.000 0.526 205 L N 0.830 122.233 121.223 0.300 0.000 2.514 205 L HA 0.115 4.803 4.340 0.579 0.000 0.280 205 L C 0.764 177.508 176.870 -0.209 0.000 1.223 205 L CA -0.308 54.554 54.840 0.036 0.000 0.864 205 L CB 0.216 42.245 42.059 -0.049 0.000 1.118 205 L HN 0.112 nan 8.230 nan 0.000 0.494 206 A N 4.805 127.322 122.820 -0.505 0.000 2.322 206 A HA 0.426 5.094 4.320 0.579 0.000 0.269 206 A C -1.655 175.417 177.584 -0.854 0.000 1.094 206 A CA -1.377 50.022 52.037 -1.064 0.000 0.807 206 A CB 0.408 18.994 19.000 -0.690 0.000 1.047 206 A HN 0.583 nan 8.150 nan 0.000 0.487 207 P HA -0.181 nan 4.420 nan 0.000 0.216 207 P C 0.818 177.873 177.300 -0.408 0.000 1.153 207 P CA 1.756 64.493 63.100 -0.604 0.000 0.858 207 P CB 0.161 31.531 31.700 -0.549 0.000 0.789 208 E N -0.435 119.538 120.200 -0.379 0.000 2.033 208 E HA -0.182 4.516 4.350 0.579 0.000 0.199 208 E C 2.046 178.485 176.600 -0.268 0.000 1.011 208 E CA 1.180 57.436 56.400 -0.240 0.000 0.815 208 E CB -1.085 28.519 29.700 -0.160 0.000 0.755 208 E HN 0.223 nan 8.360 nan 0.000 0.451 209 I N 0.437 120.736 120.570 -0.453 0.000 2.091 209 I HA -0.281 4.236 4.170 0.579 0.000 0.239 209 I C 2.482 178.393 176.117 -0.342 0.000 1.061 209 I CA 1.032 62.033 61.300 -0.497 0.000 1.317 209 I CB -0.391 37.209 38.000 -0.665 0.000 1.031 209 I HN 0.144 nan 8.210 nan 0.000 0.401 210 I N 1.002 121.338 120.570 -0.389 0.000 2.315 210 I HA -0.274 4.243 4.170 0.579 0.000 0.251 210 I C 1.933 177.886 176.117 -0.273 0.000 1.125 210 I CA 1.832 62.889 61.300 -0.405 0.000 1.392 210 I CB -0.316 37.415 38.000 -0.448 0.000 1.065 210 I HN 0.146 nan 8.210 nan 0.000 0.424 211 L N 0.118 121.212 121.223 -0.215 0.000 2.627 211 L HA 0.116 4.804 4.340 0.579 0.000 0.233 211 L C 1.082 177.907 176.870 -0.074 0.000 1.144 211 L CA 0.292 55.052 54.840 -0.134 0.000 0.892 211 L CB -0.495 41.492 42.059 -0.120 0.000 1.039 211 L HN 0.174 nan 8.230 nan 0.000 0.442 212 S N 0.878 116.537 115.700 -0.068 0.000 3.559 212 S HA -0.220 4.598 4.470 0.579 0.000 0.369 212 S C 0.975 175.630 174.600 0.092 0.000 0.987 212 S CA 1.266 59.480 58.200 0.024 0.000 1.187 212 S CB -1.027 62.181 63.200 0.012 0.000 0.914 212 S HN 0.721 nan 8.310 nan 0.000 0.480 213 K N 0.479 120.929 120.400 0.083 0.000 2.699 213 K HA 0.491 5.159 4.320 0.579 0.000 0.210 213 K C 0.563 177.239 176.600 0.128 0.000 1.076 213 K CA -0.004 56.346 56.287 0.104 0.000 1.109 213 K CB 0.237 32.758 32.500 0.035 0.000 0.862 213 K HN 0.655 nan 8.250 nan 0.000 0.470 214 G N 1.603 110.492 108.800 0.147 0.000 3.276 214 G HA2 -0.262 4.046 3.960 0.579 0.000 0.679 214 G HA3 -0.262 4.046 3.960 0.579 0.000 0.679 214 G C -0.747 174.025 174.900 -0.214 0.000 0.911 214 G CA 0.131 45.051 45.100 -0.300 0.000 0.797 214 G HN 0.582 nan 8.290 nan 0.000 0.503 215 Y N 0.614 120.658 120.300 -0.427 0.000 2.705 215 Y HA 0.868 5.764 4.550 0.577 0.000 0.332 215 Y C -0.044 175.666 175.900 -0.316 0.000 1.157 215 Y CA -1.063 56.861 58.100 -0.293 0.000 1.091 215 Y CB 0.878 39.197 38.460 -0.235 0.000 1.301 215 Y HN 0.973 nan 8.280 nan 0.000 0.488 216 N N -1.340 117.304 118.700 -0.094 0.000 3.513 216 N HA 0.299 5.386 4.740 0.579 0.000 0.351 216 N C 0.064 175.530 175.510 -0.075 0.000 1.624 216 N CA -0.842 52.097 53.050 -0.184 0.000 0.712 216 N CB 0.393 38.774 38.487 -0.176 0.000 2.106 216 N HN 0.459 nan 8.380 nan 0.000 0.649 217 K N -0.370 119.909 120.400 -0.201 0.000 2.218 217 K HA -0.073 4.595 4.320 0.579 0.000 0.205 217 K C 1.607 178.154 176.600 -0.089 0.000 1.046 217 K CA 1.342 57.428 56.287 -0.335 0.000 0.933 217 K CB -0.834 31.270 32.500 -0.660 0.000 0.728 217 K HN 0.640 nan 8.250 nan 0.000 0.454 218 A N 1.586 124.457 122.820 0.085 0.000 2.139 218 A HA -0.141 4.526 4.320 0.579 0.000 0.221 218 A C 2.345 180.083 177.584 0.257 0.000 1.159 218 A CA 1.755 53.952 52.037 0.266 0.000 0.662 218 A CB -0.778 18.352 19.000 0.216 0.000 0.796 218 A HN 0.225 nan 8.150 nan 0.000 0.463 219 V N -2.822 117.167 119.914 0.124 0.000 2.719 219 V HA -0.123 4.345 4.120 0.579 0.000 0.252 219 V C 1.666 177.857 176.094 0.161 0.000 1.065 219 V CA 2.030 64.390 62.300 0.101 0.000 1.086 219 V CB -0.636 31.138 31.823 -0.082 0.000 0.700 219 V HN 0.344 nan 8.190 nan 0.000 0.467 220 D N 0.131 120.524 120.400 -0.012 0.000 2.117 220 D HA -0.118 4.869 4.640 0.579 0.000 0.198 220 D C 1.840 178.228 176.300 0.147 0.000 0.982 220 D CA 1.743 55.648 54.000 -0.160 0.000 0.828 220 D CB -0.335 39.932 40.800 -0.890 0.000 0.967 220 D HN 0.705 nan 8.370 nan 0.000 0.464 221 W N 0.620 122.125 121.300 0.342 0.000 2.374 221 W HA -0.125 4.882 4.660 0.579 0.000 0.288 221 W C 2.387 179.145 176.519 0.399 0.000 1.218 221 W CA -0.112 57.477 57.345 0.406 0.000 1.245 221 W CB -0.289 29.373 29.460 0.337 0.000 1.126 221 W HN 0.110 nan 8.180 nan 0.000 0.545 222 W N 1.282 122.831 121.300 0.415 0.000 2.379 222 W HA -0.154 4.852 4.660 0.578 0.000 0.307 222 W C 2.063 178.768 176.519 0.311 0.000 1.200 222 W CA 2.139 59.667 57.345 0.305 0.000 1.297 222 W CB -0.972 28.604 29.460 0.194 0.000 1.140 222 W HN -0.109 nan 8.180 nan 0.000 0.507 223 A N 1.391 124.574 122.820 0.606 0.000 1.940 223 A HA -0.246 4.422 4.320 0.579 0.000 0.219 223 A C 2.030 179.904 177.584 0.482 0.000 1.176 223 A CA 1.961 54.343 52.037 0.576 0.000 0.631 223 A CB -1.188 18.165 19.000 0.587 0.000 0.814 223 A HN 0.386 nan 8.150 nan 0.000 0.446 224 L N 0.109 121.634 121.223 0.503 0.000 2.046 224 L HA -0.039 4.649 4.340 0.579 0.000 0.208 224 L C 2.374 179.433 176.870 0.315 0.000 1.077 224 L CA 2.403 57.518 54.840 0.459 0.000 0.747 224 L CB -1.076 41.352 42.059 0.614 0.000 0.896 224 L HN 0.284 nan 8.230 nan 0.000 0.432 225 G N -1.004 107.917 108.800 0.201 0.000 2.442 225 G HA2 -0.213 4.094 3.960 0.579 0.000 0.219 225 G HA3 -0.213 4.094 3.960 0.579 0.000 0.219 225 G C 1.486 176.365 174.900 -0.036 0.000 1.141 225 G CA 1.157 46.273 45.100 0.028 0.000 0.763 225 G HN 0.362 nan 8.290 nan 0.000 0.554 226 V N 0.549 120.394 119.914 -0.115 0.000 2.427 226 V HA -0.097 4.371 4.120 0.579 0.000 0.248 226 V C 2.618 178.733 176.094 0.034 0.000 1.051 226 V CA 1.471 63.644 62.300 -0.212 0.000 1.048 226 V CB -0.448 31.081 31.823 -0.489 0.000 0.666 226 V HN 0.347 nan 8.190 nan 0.000 0.456 227 L N 0.374 121.773 121.223 0.293 0.000 1.961 227 L HA -0.149 4.538 4.340 0.579 0.000 0.210 227 L C 2.264 179.296 176.870 0.270 0.000 1.072 227 L CA 2.021 57.100 54.840 0.399 0.000 0.749 227 L CB -0.567 41.732 42.059 0.400 0.000 0.889 227 L HN 0.207 nan 8.230 nan 0.000 0.432 228 I N -1.417 119.295 120.570 0.237 0.000 2.185 228 I HA -0.396 4.121 4.170 0.579 0.000 0.246 228 I C 2.435 178.609 176.117 0.096 0.000 1.088 228 I CA 2.011 63.405 61.300 0.158 0.000 1.347 228 I CB -0.642 37.392 38.000 0.058 0.000 1.041 228 I HN 0.411 nan 8.210 nan 0.000 0.415 229 Y N 1.394 121.700 120.300 0.010 0.000 2.200 229 Y HA -0.248 4.648 4.550 0.577 0.000 0.290 229 Y C 2.578 178.499 175.900 0.035 0.000 1.137 229 Y CA 1.954 60.101 58.100 0.078 0.000 1.163 229 Y CB -0.308 38.151 38.460 -0.002 0.000 0.988 229 Y HN 0.177 nan 8.280 nan 0.000 0.518 230 E N -0.291 120.092 120.200 0.305 0.000 2.047 230 E HA -0.223 4.474 4.350 0.579 0.000 0.191 230 E C 2.229 178.825 176.600 -0.007 0.000 0.987 230 E CA 1.519 58.022 56.400 0.171 0.000 0.799 230 E CB -0.213 29.610 29.700 0.205 0.000 0.752 230 E HN 0.513 nan 8.360 nan 0.000 0.449 231 M N 0.084 119.686 119.600 0.004 0.000 2.106 231 M HA -0.195 4.632 4.480 0.579 0.000 0.259 231 M C 2.274 178.468 176.300 -0.177 0.000 1.068 231 M CA 1.779 56.984 55.300 -0.158 0.000 1.100 231 M CB -0.156 32.518 32.600 0.122 0.000 1.351 231 M HN 0.202 nan 8.290 nan 0.000 0.404 232 A N -1.018 121.757 122.820 -0.076 0.000 2.195 232 A HA 0.379 5.047 4.320 0.579 0.000 0.210 232 A C 1.968 179.601 177.584 0.081 0.000 1.165 232 A CA 1.015 52.999 52.037 -0.088 0.000 0.806 232 A CB -0.282 18.491 19.000 -0.379 0.000 0.847 232 A HN 0.469 nan 8.150 nan 0.000 0.482 233 A N -2.404 120.368 122.820 -0.080 0.000 2.229 233 A HA 0.466 5.134 4.320 0.579 0.000 0.211 233 A C 1.800 179.135 177.584 -0.415 0.000 1.193 233 A CA 1.119 52.956 52.037 -0.334 0.000 0.879 233 A CB -0.231 18.122 19.000 -1.079 0.000 0.911 233 A HN 1.655 nan 8.150 nan 0.000 0.492 234 G N -1.499 107.153 108.800 -0.246 0.000 2.284 234 G HA2 -0.313 3.994 3.960 0.579 0.000 0.247 234 G HA3 -0.313 3.994 3.960 0.579 0.000 0.247 234 G C 0.180 175.081 174.900 0.001 0.000 1.012 234 G CA 0.820 45.846 45.100 -0.123 0.000 0.618 234 G HN 1.456 nan 8.290 nan 0.000 0.521 235 Y N -1.327 119.011 120.300 0.065 0.000 2.634 235 Y HA 0.834 5.733 4.550 0.581 0.000 0.340 235 Y C -2.952 173.106 175.900 0.264 0.000 1.058 235 Y CA -3.210 54.946 58.100 0.092 0.000 1.081 235 Y CB 0.474 38.962 38.460 0.047 0.000 1.295 235 Y HN 0.051 nan 8.280 nan 0.000 0.487 236 P HA 0.204 nan 4.420 nan 0.000 0.277 236 P C -2.140 175.223 177.300 0.106 0.000 1.240 236 P CA -1.692 61.576 63.100 0.279 0.000 0.798 236 P CB 0.937 32.814 31.700 0.296 0.000 0.979 237 P HA 0.005 nan 4.420 nan 0.000 0.229 237 P C -0.572 175.945 177.300 -1.305 0.000 1.160 237 P CA 1.212 63.410 63.100 -1.504 0.000 0.777 237 P CB 0.162 30.471 31.700 -2.319 0.000 0.814 238 F N 1.447 121.242 119.950 -0.260 0.000 2.745 238 F HA 0.425 5.298 4.527 0.578 0.000 0.343 238 F C -0.312 175.436 175.800 -0.086 0.000 1.196 238 F CA -1.341 56.517 58.000 -0.238 0.000 1.021 238 F CB 0.924 39.852 39.000 -0.119 0.000 1.297 238 F HN -0.228 nan 8.300 nan 0.000 0.486 239 F N 0.699 120.698 119.950 0.081 0.000 2.619 239 F HA 1.010 5.884 4.527 0.578 0.000 0.308 239 F C -0.989 174.814 175.800 0.006 0.000 1.097 239 F CA -1.853 56.173 58.000 0.043 0.000 0.953 239 F CB 1.370 40.394 39.000 0.040 0.000 1.287 239 F HN 0.663 nan 8.300 nan 0.000 0.446 240 A N 1.604 124.579 122.820 0.259 0.000 2.566 240 A HA 0.528 5.196 4.320 0.579 0.000 0.290 240 A C -0.641 177.004 177.584 0.102 0.000 1.071 240 A CA -0.643 51.482 52.037 0.146 0.000 0.658 240 A CB 0.807 19.817 19.000 0.018 0.000 1.285 240 A HN 0.677 nan 8.150 nan 0.000 0.427 241 D N 0.526 120.964 120.400 0.063 0.000 2.310 241 D HA 0.003 4.990 4.640 0.579 0.000 0.212 241 D C 0.649 176.953 176.300 0.006 0.000 0.965 241 D CA 1.729 55.751 54.000 0.036 0.000 0.879 241 D CB 0.204 41.020 40.800 0.027 0.000 0.921 241 D HN 0.619 nan 8.370 nan 0.000 0.510 242 Q N -1.133 118.653 119.800 -0.023 0.000 2.356 242 Q HA 0.382 5.069 4.340 0.579 0.000 0.270 242 Q C -2.603 173.301 176.000 -0.160 0.000 1.058 242 Q CA -1.915 53.851 55.803 -0.061 0.000 0.802 242 Q CB 2.580 31.291 28.738 -0.046 0.000 1.303 242 Q HN -0.282 nan 8.270 nan 0.000 0.444 243 P HA -0.258 nan 4.420 nan 0.000 0.216 243 P C 1.494 178.164 177.300 -1.051 0.000 1.157 243 P CA 2.056 64.805 63.100 -0.585 0.000 0.880 243 P CB -0.115 31.400 31.700 -0.308 0.000 0.791 244 I N -2.403 117.893 120.570 -0.457 0.000 2.163 244 I HA -0.324 4.194 4.170 0.579 0.000 0.243 244 I C 2.198 178.199 176.117 -0.193 0.000 1.085 244 I CA 1.770 62.960 61.300 -0.182 0.000 1.347 244 I CB -1.287 36.719 38.000 0.011 0.000 1.044 244 I HN -0.045 nan 8.210 nan 0.000 0.408 245 Q N 1.205 120.904 119.800 -0.169 0.000 2.077 245 Q HA -0.202 4.486 4.340 0.579 0.000 0.206 245 Q C 2.432 178.352 176.000 -0.133 0.000 0.989 245 Q CA 2.564 58.301 55.803 -0.110 0.000 0.853 245 Q CB -0.323 28.368 28.738 -0.078 0.000 0.907 245 Q HN 0.663 nan 8.270 nan 0.000 0.418 246 I N -0.294 120.142 120.570 -0.224 0.000 2.208 246 I HA -0.297 4.220 4.170 0.579 0.000 0.245 246 I C 1.854 177.906 176.117 -0.109 0.000 1.097 246 I CA 1.173 62.373 61.300 -0.167 0.000 1.363 246 I CB -0.451 37.424 38.000 -0.209 0.000 1.051 246 I HN 0.221 nan 8.210 nan 0.000 0.413 247 Y N 1.233 121.499 120.300 -0.056 0.000 2.333 247 Y HA -0.176 4.720 4.550 0.578 0.000 0.290 247 Y C 2.455 178.273 175.900 -0.137 0.000 1.144 247 Y CA 0.635 58.669 58.100 -0.109 0.000 1.228 247 Y CB -1.096 37.313 38.460 -0.085 0.000 0.985 247 Y HN 0.286 nan 8.280 nan 0.000 0.542 248 E N 0.265 120.480 120.200 0.024 0.000 2.106 248 E HA -0.161 4.536 4.350 0.579 0.000 0.192 248 E C 1.932 178.487 176.600 -0.075 0.000 0.984 248 E CA 1.092 57.477 56.400 -0.024 0.000 0.806 248 E CB -0.102 29.584 29.700 -0.023 0.000 0.750 248 E HN 0.492 nan 8.360 nan 0.000 0.458 249 K N 0.498 120.840 120.400 -0.096 0.000 2.062 249 K HA -0.032 4.636 4.320 0.579 0.000 0.205 249 K C 2.153 178.510 176.600 -0.405 0.000 1.051 249 K CA 0.762 56.981 56.287 -0.114 0.000 0.941 249 K CB -0.012 32.508 32.500 0.033 0.000 0.719 249 K HN 0.086 nan 8.250 nan 0.000 0.440 250 I N 1.314 121.536 120.570 -0.579 0.000 2.163 250 I HA -0.257 4.261 4.170 0.579 0.000 0.243 250 I C 2.307 178.163 176.117 -0.435 0.000 1.085 250 I CA 1.354 62.161 61.300 -0.821 0.000 1.347 250 I CB -0.431 37.307 38.000 -0.437 0.000 1.044 250 I HN 0.040 nan 8.210 nan 0.000 0.408 251 V N -1.590 118.164 119.914 -0.265 0.000 3.461 251 V HA -0.059 4.408 4.120 0.579 0.000 0.267 251 V C 2.381 178.409 176.094 -0.111 0.000 1.186 251 V CA 1.260 63.447 62.300 -0.187 0.000 1.154 251 V CB -0.548 31.189 31.823 -0.145 0.000 0.802 251 V HN 0.502 nan 8.190 nan 0.000 0.474 252 S N 1.033 116.670 115.700 -0.104 0.000 2.442 252 S HA 0.093 4.911 4.470 0.579 0.000 0.236 252 S C 1.945 176.544 174.600 -0.001 0.000 1.007 252 S CA 1.254 59.427 58.200 -0.044 0.000 0.965 252 S CB -0.842 62.338 63.200 -0.034 0.000 0.773 252 S HN 2.008 nan 8.310 nan 0.000 0.504 253 G N 0.866 109.681 108.800 0.026 0.000 2.153 253 G HA2 -0.243 4.065 3.960 0.579 0.000 0.252 253 G HA3 -0.243 4.065 3.960 0.579 0.000 0.252 253 G C -0.170 174.788 174.900 0.096 0.000 0.994 253 G CA 0.458 45.609 45.100 0.086 0.000 0.698 253 G HN 0.651 nan 8.290 nan 0.000 0.521 254 K N -0.459 120.000 120.400 0.099 0.000 2.324 254 K HA 0.732 5.399 4.320 0.579 0.000 0.253 254 K C -0.739 175.916 176.600 0.092 0.000 0.932 254 K CA -0.863 55.468 56.287 0.072 0.000 0.799 254 K CB 3.223 35.741 32.500 0.031 0.000 1.154 254 K HN 0.120 nan 8.250 nan 0.000 0.425 255 V N 2.637 122.518 119.914 -0.054 0.000 2.851 255 V HA 0.429 4.897 4.120 0.579 0.000 0.307 255 V C -0.842 174.941 176.094 -0.517 0.000 1.129 255 V CA -1.093 61.004 62.300 -0.338 0.000 0.932 255 V CB 2.156 33.691 31.823 -0.480 0.000 1.024 255 V HN 0.676 nan 8.190 nan 0.000 0.426 256 R N 2.480 122.618 120.500 -0.604 0.000 2.664 256 R HA 0.734 5.422 4.340 0.579 0.000 0.286 256 R C -1.547 174.373 176.300 -0.632 0.000 0.967 256 R CA -0.452 55.379 56.100 -0.448 0.000 0.933 256 R CB 2.016 32.184 30.300 -0.219 0.000 1.146 256 R HN 0.573 nan 8.270 nan 0.000 0.468 257 F N 1.330 121.165 119.950 -0.191 0.000 2.532 257 F HA 0.445 5.318 4.527 0.577 0.000 0.321 257 F C -1.623 173.806 175.800 -0.618 0.000 1.089 257 F CA -2.340 55.339 58.000 -0.535 0.000 0.926 257 F CB 1.139 39.829 39.000 -0.517 0.000 1.168 257 F HN 0.253 nan 8.300 nan 0.000 0.459 258 P HA 0.020 nan 4.420 nan 0.000 0.271 258 P C 0.611 177.656 177.300 -0.425 0.000 1.233 258 P CA 0.081 62.829 63.100 -0.587 0.000 0.795 258 P CB 0.557 31.686 31.700 -0.951 0.000 0.936 259 S N -0.201 115.362 115.700 -0.229 0.000 2.428 259 S HA -0.184 4.634 4.470 0.579 0.000 0.230 259 S C 1.577 176.161 174.600 -0.028 0.000 1.014 259 S CA 1.213 59.363 58.200 -0.084 0.000 0.957 259 S CB -1.346 61.851 63.200 -0.005 0.000 0.784 259 S HN 0.679 nan 8.310 nan 0.000 0.499 260 H N -0.560 118.562 119.070 0.088 0.000 2.546 260 H HA 0.317 5.220 4.556 0.578 0.000 0.277 260 H C 0.011 175.428 175.328 0.148 0.000 1.004 260 H CA -0.278 55.830 56.048 0.100 0.000 1.231 260 H CB -0.831 28.982 29.762 0.085 0.000 1.382 260 H HN 0.290 nan 8.280 nan 0.000 0.580 261 F N 3.161 122.923 119.950 -0.314 0.000 2.602 261 F HA 0.040 4.916 4.527 0.581 0.000 0.385 261 F C 1.022 176.721 175.800 -0.168 0.000 1.063 261 F CA -0.287 57.568 58.000 -0.242 0.000 1.233 261 F CB 0.182 38.970 39.000 -0.354 0.000 1.067 261 F HN 0.312 nan 8.300 nan 0.000 0.564 262 S N 1.578 117.213 115.700 -0.107 0.000 2.579 262 S HA 0.066 4.884 4.470 0.579 0.000 0.275 262 S C 1.420 175.958 174.600 -0.103 0.000 1.345 262 S CA -0.193 57.965 58.200 -0.071 0.000 1.031 262 S CB 1.293 64.468 63.200 -0.042 0.000 0.892 262 S HN 0.713 nan 8.310 nan 0.000 0.529 263 S N 1.275 116.941 115.700 -0.056 0.000 2.359 263 S HA -0.199 4.619 4.470 0.579 0.000 0.223 263 S C 1.378 175.932 174.600 -0.077 0.000 1.039 263 S CA 1.904 60.065 58.200 -0.065 0.000 1.042 263 S CB -1.020 62.164 63.200 -0.026 0.000 0.915 263 S HN 0.808 nan 8.310 nan 0.000 0.439 264 D N 0.894 121.287 120.400 -0.011 0.000 2.123 264 D HA -0.106 4.882 4.640 0.579 0.000 0.196 264 D C 1.930 178.191 176.300 -0.065 0.000 0.992 264 D CA 1.108 55.158 54.000 0.084 0.000 0.833 264 D CB -0.592 40.341 40.800 0.222 0.000 0.954 264 D HN 0.375 nan 8.370 nan 0.000 0.455 265 L N 1.321 122.341 121.223 -0.340 0.000 2.131 265 L HA -0.154 4.533 4.340 0.579 0.000 0.210 265 L C 1.920 178.451 176.870 -0.564 0.000 1.092 265 L CA 1.692 56.074 54.840 -0.764 0.000 0.759 265 L CB -0.239 41.166 42.059 -1.090 0.000 0.903 265 L HN -0.112 nan 8.230 nan 0.000 0.435 266 K N -0.855 119.266 120.400 -0.465 0.000 2.103 266 K HA -0.170 4.498 4.320 0.579 0.000 0.204 266 K C 1.769 178.080 176.600 -0.483 0.000 1.052 266 K CA 1.432 57.294 56.287 -0.708 0.000 0.945 266 K CB -0.193 31.916 32.500 -0.651 0.000 0.722 266 K HN 0.391 nan 8.250 nan 0.000 0.443 267 D N 1.239 121.486 120.400 -0.256 0.000 2.103 267 D HA -0.147 4.841 4.640 0.579 0.000 0.199 267 D C 1.830 178.023 176.300 -0.178 0.000 0.978 267 D CA 0.547 54.475 54.000 -0.120 0.000 0.829 267 D CB 0.034 40.860 40.800 0.043 0.000 0.981 267 D HN -0.039 nan 8.370 nan 0.000 0.464 268 L N 0.212 121.256 121.223 -0.299 0.000 2.127 268 L HA -0.128 4.559 4.340 0.579 0.000 0.211 268 L C 1.817 178.437 176.870 -0.417 0.000 1.089 268 L CA 1.368 55.786 54.840 -0.703 0.000 0.757 268 L CB -0.611 40.909 42.059 -0.899 0.000 0.899 268 L HN 0.207 nan 8.230 nan 0.000 0.434 269 L N -0.126 120.911 121.223 -0.310 0.000 2.209 269 L HA -0.019 4.669 4.340 0.579 0.000 0.207 269 L C 2.781 179.626 176.870 -0.041 0.000 1.094 269 L CA 1.201 55.966 54.840 -0.125 0.000 0.790 269 L CB -0.533 41.538 42.059 0.020 0.000 0.932 269 L HN 0.177 nan 8.230 nan 0.000 0.447 270 R N -0.654 119.792 120.500 -0.089 0.000 2.120 270 R HA -0.115 4.573 4.340 0.579 0.000 0.234 270 R C 1.546 177.817 176.300 -0.048 0.000 1.123 270 R CA 1.540 57.643 56.100 0.005 0.000 0.975 270 R CB -0.286 29.999 30.300 -0.025 0.000 0.866 270 R HN 0.430 nan 8.270 nan 0.000 0.446 271 N N -0.404 118.167 118.700 -0.215 0.000 2.415 271 N HA -0.038 5.049 4.740 0.579 0.000 0.176 271 N C 1.081 176.545 175.510 -0.077 0.000 1.042 271 N CA 0.258 53.151 53.050 -0.262 0.000 0.902 271 N CB 0.169 38.079 38.487 -0.962 0.000 0.986 271 N HN -0.003 nan 8.380 nan 0.000 0.447 272 L N 0.306 121.480 121.223 -0.082 0.000 2.068 272 L HA 0.174 4.861 4.340 0.579 0.000 0.204 272 L C 0.642 177.525 176.870 0.022 0.000 1.076 272 L CA 1.295 56.169 54.840 0.057 0.000 0.753 272 L CB -0.354 41.726 42.059 0.034 0.000 0.910 272 L HN 0.163 nan 8.230 nan 0.000 0.439 273 L N 0.395 121.531 121.223 -0.146 0.000 2.998 273 L HA 0.180 4.868 4.340 0.579 0.000 0.234 273 L C 0.030 176.993 176.870 0.155 0.000 1.350 273 L CA -0.241 54.322 54.840 -0.461 0.000 1.202 273 L CB -0.482 41.265 42.059 -0.520 0.000 1.583 273 L HN 0.178 nan 8.230 nan 0.000 0.456 274 Q N 0.214 120.229 119.800 0.358 0.000 2.406 274 Q HA 0.139 4.827 4.340 0.579 0.000 0.242 274 Q C 0.831 177.085 176.000 0.422 0.000 1.036 274 Q CA -0.054 55.958 55.803 0.348 0.000 0.904 274 Q CB 1.297 30.184 28.738 0.249 0.000 1.244 274 Q HN 0.251 nan 8.270 nan 0.000 0.478 275 V N 2.494 122.626 119.914 0.363 0.000 2.370 275 V HA -0.235 4.232 4.120 0.579 0.000 0.252 275 V C 0.789 176.928 176.094 0.074 0.000 1.068 275 V CA 2.130 64.518 62.300 0.146 0.000 1.061 275 V CB -0.531 31.335 31.823 0.072 0.000 0.656 275 V HN 0.810 nan 8.190 nan 0.000 0.455 276 D N 1.510 121.975 120.400 0.107 0.000 2.422 276 D HA 0.106 5.094 4.640 0.579 0.000 0.227 276 D C 1.110 177.474 176.300 0.106 0.000 1.190 276 D CA -0.480 53.568 54.000 0.080 0.000 0.905 276 D CB 0.601 41.446 40.800 0.075 0.000 1.034 276 D HN 0.165 nan 8.370 nan 0.000 0.507 277 L N 2.773 124.047 121.223 0.086 0.000 2.721 277 L HA 0.040 4.728 4.340 0.579 0.000 0.241 277 L C 0.819 177.747 176.870 0.097 0.000 1.168 277 L CA 0.986 55.890 54.840 0.108 0.000 0.866 277 L CB -2.397 39.708 42.059 0.077 0.000 0.996 277 L HN 0.447 nan 8.230 nan 0.000 0.451 278 T N -3.896 110.708 114.554 0.083 0.000 3.174 278 T HA 0.263 4.960 4.350 0.579 0.000 0.269 278 T C 0.876 175.627 174.700 0.086 0.000 1.017 278 T CA -0.258 61.884 62.100 0.070 0.000 0.899 278 T CB 0.050 68.947 68.868 0.049 0.000 1.077 278 T HN 0.470 nan 8.240 nan 0.000 0.552 279 K N 0.479 120.950 120.400 0.118 0.000 2.637 279 K HA 0.235 4.903 4.320 0.579 0.000 0.184 279 K C 0.002 176.726 176.600 0.208 0.000 1.200 279 K CA -0.388 55.986 56.287 0.144 0.000 1.122 279 K CB 0.840 33.414 32.500 0.123 0.000 0.926 279 K HN 0.170 nan 8.250 nan 0.000 0.535 280 R N 1.182 121.814 120.500 0.220 0.000 2.255 280 R HA 0.218 4.905 4.340 0.579 0.000 0.326 280 R C -0.792 175.704 176.300 0.328 0.000 0.986 280 R CA -0.518 55.755 56.100 0.289 0.000 0.847 280 R CB 0.353 30.834 30.300 0.302 0.000 1.111 280 R HN -0.182 nan 8.270 nan 0.000 0.452 281 F N 3.104 123.101 119.950 0.077 0.000 2.635 281 F HA 0.023 4.896 4.527 0.576 0.000 0.379 281 F C 1.723 177.447 175.800 -0.126 0.000 1.094 281 F CA 2.215 60.208 58.000 -0.011 0.000 1.300 281 F CB 0.711 39.711 39.000 0.000 0.000 1.035 281 F HN 0.928 nan 8.300 nan 0.000 0.581 282 G N 2.766 111.407 108.800 -0.264 0.000 2.399 282 G HA2 -0.358 3.949 3.960 0.579 0.000 0.216 282 G HA3 -0.358 3.949 3.960 0.579 0.000 0.216 282 G C 0.871 175.694 174.900 -0.129 0.000 1.096 282 G CA 0.269 45.003 45.100 -0.610 0.000 0.650 282 G HN 0.693 nan 8.290 nan 0.000 0.512 283 N N 0.987 119.722 118.700 0.058 0.000 2.320 283 N HA 0.471 5.559 4.740 0.579 0.000 0.237 283 N C 0.648 176.183 175.510 0.041 0.000 1.129 283 N CA -0.058 53.057 53.050 0.109 0.000 0.854 283 N CB -0.182 38.406 38.487 0.168 0.000 1.083 283 N HN 0.568 nan 8.380 nan 0.000 0.504 284 L N 0.109 121.318 121.223 -0.023 0.000 2.492 284 L HA 0.344 5.032 4.340 0.579 0.000 0.263 284 L C 1.770 178.609 176.870 -0.052 0.000 1.062 284 L CA -0.965 53.852 54.840 -0.038 0.000 0.817 284 L CB 0.581 42.589 42.059 -0.084 0.000 1.441 284 L HN 0.056 nan 8.230 nan 0.000 0.493 285 K N -0.510 119.860 120.400 -0.049 0.000 2.211 285 K HA -0.158 4.510 4.320 0.579 0.000 0.204 285 K C 0.474 177.036 176.600 -0.065 0.000 1.047 285 K CA 1.622 57.882 56.287 -0.045 0.000 0.935 285 K CB -0.263 32.216 32.500 -0.035 0.000 0.728 285 K HN 0.530 nan 8.250 nan 0.000 0.452 286 D N 0.659 120.997 120.400 -0.102 0.000 2.379 286 D HA 0.095 5.082 4.640 0.579 0.000 0.208 286 D C 1.143 177.350 176.300 -0.154 0.000 1.065 286 D CA 0.718 54.644 54.000 -0.123 0.000 0.848 286 D CB 0.579 41.290 40.800 -0.148 0.000 0.949 286 D HN 0.362 nan 8.370 nan 0.000 0.509 287 G N 1.832 110.537 108.800 -0.158 0.000 2.660 287 G HA2 -0.456 3.851 3.960 0.579 0.000 0.338 287 G HA3 -0.456 3.851 3.960 0.579 0.000 0.338 287 G C 1.350 176.070 174.900 -0.301 0.000 1.336 287 G CA 1.125 46.118 45.100 -0.178 0.000 0.990 287 G HN 0.285 nan 8.290 nan 0.000 0.537 288 V N 1.191 120.946 119.914 -0.264 0.000 2.251 288 V HA -0.382 4.086 4.120 0.579 0.000 0.259 288 V C 2.700 178.574 176.094 -0.366 0.000 1.078 288 V CA 3.657 65.739 62.300 -0.363 0.000 1.072 288 V CB -0.915 30.812 31.823 -0.160 0.000 0.681 288 V HN 0.796 nan 8.190 nan 0.000 0.454 289 N N 0.233 118.770 118.700 -0.272 0.000 2.091 289 N HA -0.202 4.886 4.740 0.579 0.000 0.193 289 N C 1.531 176.904 175.510 -0.228 0.000 1.021 289 N CA 1.980 54.890 53.050 -0.232 0.000 0.862 289 N CB -0.886 37.500 38.487 -0.167 0.000 1.018 289 N HN 0.643 nan 8.380 nan 0.000 0.429 290 D N 0.319 120.513 120.400 -0.342 0.000 2.271 290 D HA -0.090 4.897 4.640 0.579 0.000 0.207 290 D C 1.955 178.078 176.300 -0.294 0.000 0.983 290 D CA 0.550 54.230 54.000 -0.534 0.000 0.878 290 D CB 0.020 40.170 40.800 -1.082 0.000 0.920 290 D HN 0.391 nan 8.370 nan 0.000 0.479 291 I N 0.360 120.813 120.570 -0.194 0.000 2.364 291 I HA -0.132 4.386 4.170 0.579 0.000 0.241 291 I C 2.206 178.358 176.117 0.057 0.000 1.082 291 I CA 0.483 61.813 61.300 0.050 0.000 1.401 291 I CB 0.044 37.914 38.000 -0.215 0.000 1.126 291 I HN -0.186 nan 8.210 nan 0.000 0.429 292 K N 0.843 121.121 120.400 -0.205 0.000 2.152 292 K HA -0.109 4.559 4.320 0.579 0.000 0.206 292 K C 1.144 177.853 176.600 0.183 0.000 1.048 292 K CA 1.107 57.269 56.287 -0.208 0.000 0.933 292 K CB -0.221 31.869 32.500 -0.684 0.000 0.721 292 K HN 0.270 nan 8.250 nan 0.000 0.447 293 N N 0.549 119.323 118.700 0.123 0.000 2.314 293 N HA -0.060 5.028 4.740 0.579 0.000 0.200 293 N C -0.051 175.611 175.510 0.253 0.000 1.135 293 N CA 0.215 53.366 53.050 0.169 0.000 0.835 293 N CB 0.013 38.536 38.487 0.060 0.000 0.989 293 N HN 0.256 nan 8.380 nan 0.000 0.478 294 H N 1.318 120.583 119.070 0.325 0.000 2.679 294 H HA 0.066 4.970 4.556 0.580 0.000 0.369 294 H C 0.711 176.250 175.328 0.352 0.000 1.178 294 H CA 0.354 56.640 56.048 0.396 0.000 1.419 294 H CB 1.390 31.488 29.762 0.559 0.000 1.458 294 H HN -0.213 nan 8.280 nan 0.000 0.605 295 K N 2.770 123.170 120.400 -0.001 0.000 1.991 295 K HA -0.181 4.486 4.320 0.579 0.000 0.212 295 K C 1.909 178.713 176.600 0.340 0.000 1.049 295 K CA 1.518 57.887 56.287 0.137 0.000 0.932 295 K CB -0.767 31.727 32.500 -0.009 0.000 0.717 295 K HN 0.619 nan 8.250 nan 0.000 0.441 296 W N 0.289 121.806 121.300 0.361 0.000 2.321 296 W HA -0.186 4.820 4.660 0.576 0.000 0.285 296 W C 1.098 177.557 176.519 -0.100 0.000 1.213 296 W CA 1.393 58.758 57.345 0.034 0.000 1.205 296 W CB -0.277 29.099 29.460 -0.141 0.000 1.134 296 W HN 0.042 nan 8.180 nan 0.000 0.549 297 F N -0.163 119.850 119.950 0.105 0.000 2.776 297 F HA 0.244 5.114 4.527 0.573 0.000 0.300 297 F C 2.348 178.097 175.800 -0.084 0.000 1.116 297 F CA 0.686 58.623 58.000 -0.106 0.000 1.375 297 F CB -1.050 38.051 39.000 0.169 0.000 1.109 297 F HN -0.078 nan 8.300 nan 0.000 0.585 298 A N 0.071 122.983 122.820 0.154 0.000 2.067 298 A HA -0.323 4.345 4.320 0.579 0.000 0.224 298 A C 2.229 179.815 177.584 0.004 0.000 1.172 298 A CA 2.540 54.630 52.037 0.089 0.000 0.662 298 A CB -1.354 17.684 19.000 0.063 0.000 0.814 298 A HN 0.406 nan 8.150 nan 0.000 0.468 299 T N -4.325 110.182 114.554 -0.077 0.000 3.086 299 T HA 0.171 4.869 4.350 0.579 0.000 0.250 299 T C 0.622 175.219 174.700 -0.171 0.000 1.074 299 T CA 0.657 62.687 62.100 -0.117 0.000 0.988 299 T CB -0.404 68.376 68.868 -0.146 0.000 0.988 299 T HN 0.201 nan 8.240 nan 0.000 0.530 300 T N 3.371 117.788 114.554 -0.228 0.000 2.851 300 T HA 0.218 4.916 4.350 0.579 0.000 0.298 300 T C -0.509 173.923 174.700 -0.446 0.000 0.977 300 T CA -0.250 61.596 62.100 -0.422 0.000 1.126 300 T CB 0.873 69.312 68.868 -0.714 0.000 0.916 300 T HN 0.194 nan 8.240 nan 0.000 0.529 301 D N 2.339 122.539 120.400 -0.334 0.000 2.485 301 D HA 0.170 5.157 4.640 0.579 0.000 0.229 301 D C 0.391 176.616 176.300 -0.126 0.000 1.101 301 D CA -0.681 53.224 54.000 -0.159 0.000 0.906 301 D CB 0.306 41.071 40.800 -0.059 0.000 1.019 301 D HN 0.608 nan 8.370 nan 0.000 0.516 302 W N 2.494 123.821 121.300 0.046 0.000 2.317 302 W HA -0.205 4.790 4.660 0.559 0.000 0.318 302 W C 2.057 178.633 176.519 0.095 0.000 1.227 302 W CA 0.039 57.419 57.345 0.057 0.000 1.269 302 W CB -0.293 29.177 29.460 0.017 0.000 1.155 302 W HN 0.398 nan 8.180 nan 0.000 0.484 303 I N 0.707 121.453 120.570 0.293 0.000 2.264 303 I HA -0.296 4.222 4.170 0.579 0.000 0.248 303 I C 2.541 178.767 176.117 0.182 0.000 1.111 303 I CA 1.796 63.226 61.300 0.217 0.000 1.382 303 I CB -1.441 36.641 38.000 0.137 0.000 1.060 303 I HN 0.012 nan 8.210 nan 0.000 0.418 304 A N 0.215 123.109 122.820 0.124 0.000 1.877 304 A HA -0.184 4.484 4.320 0.579 0.000 0.216 304 A C 2.414 180.065 177.584 0.112 0.000 1.186 304 A CA 1.734 53.819 52.037 0.081 0.000 0.620 304 A CB -0.912 18.117 19.000 0.049 0.000 0.822 304 A HN 0.383 nan 8.150 nan 0.000 0.443 305 I N -1.947 118.717 120.570 0.156 0.000 2.179 305 I HA -0.249 4.269 4.170 0.579 0.000 0.242 305 I C 2.445 178.739 176.117 0.294 0.000 1.088 305 I CA 1.669 63.111 61.300 0.236 0.000 1.357 305 I CB -0.300 37.779 38.000 0.131 0.000 1.051 305 I HN 0.577 nan 8.210 nan 0.000 0.409 306 Y N 1.607 122.027 120.300 0.201 0.000 2.403 306 Y HA -0.226 4.669 4.550 0.574 0.000 0.291 306 Y C 2.153 177.958 175.900 -0.159 0.000 1.143 306 Y CA 1.453 59.595 58.100 0.070 0.000 1.257 306 Y CB -0.257 38.188 38.460 -0.025 0.000 0.984 306 Y HN 0.265 nan 8.280 nan 0.000 0.550 307 Q N -0.176 119.445 119.800 -0.297 0.000 2.319 307 Q HA 0.158 4.845 4.340 0.579 0.000 0.202 307 Q C 0.344 176.124 176.000 -0.368 0.000 0.896 307 Q CA 0.142 55.706 55.803 -0.397 0.000 0.942 307 Q CB 0.340 28.988 28.738 -0.150 0.000 1.083 307 Q HN 0.389 nan 8.270 nan 0.000 0.510 308 R N 0.067 120.344 120.500 -0.371 0.000 3.951 308 R HA -0.213 4.475 4.340 0.579 0.000 0.352 308 R C 0.753 176.992 176.300 -0.102 0.000 1.178 308 R CA 1.348 57.114 56.100 -0.556 0.000 0.949 308 R CB -1.551 28.289 30.300 -0.765 0.000 1.452 308 R HN 0.347 nan 8.270 nan 0.000 0.540 309 K N -0.245 120.146 120.400 -0.015 0.000 2.459 309 K HA 0.144 4.811 4.320 0.579 0.000 0.193 309 K C 0.641 177.295 176.600 0.090 0.000 1.030 309 K CA 0.342 56.644 56.287 0.025 0.000 1.026 309 K CB 0.538 33.037 32.500 -0.001 0.000 0.809 309 K HN -0.055 nan 8.250 nan 0.000 0.504 310 V N 3.968 124.006 119.914 0.207 0.000 2.583 310 V HA -0.009 4.458 4.120 0.579 0.000 0.287 310 V C -0.011 176.160 176.094 0.127 0.000 1.051 310 V CA -0.725 61.685 62.300 0.183 0.000 1.010 310 V CB 0.981 32.971 31.823 0.278 0.000 0.988 310 V HN 0.415 nan 8.190 nan 0.000 0.478 311 E N 3.990 124.159 120.200 -0.050 0.000 2.415 311 E HA 0.399 5.097 4.350 0.579 0.000 0.260 311 E C 0.046 176.378 176.600 -0.447 0.000 1.016 311 E CA -0.069 56.227 56.400 -0.173 0.000 0.924 311 E CB 0.389 29.982 29.700 -0.179 0.000 0.961 311 E HN 0.746 nan 8.360 nan 0.000 0.459 312 A N 5.480 128.006 122.820 -0.490 0.000 2.440 312 A HA 0.273 4.941 4.320 0.579 0.000 0.251 312 A C -1.098 175.983 177.584 -0.838 0.000 1.089 312 A CA -1.163 50.326 52.037 -0.914 0.000 0.779 312 A CB 0.073 18.749 19.000 -0.539 0.000 1.022 312 A HN 0.771 nan 8.150 nan 0.000 0.492 313 P HA -0.035 nan 4.420 nan 0.000 0.222 313 P C -0.128 176.813 177.300 -0.598 0.000 1.147 313 P CA 1.263 63.757 63.100 -1.009 0.000 0.790 313 P CB -0.083 30.535 31.700 -1.803 0.000 0.780 314 F N -0.596 118.984 119.950 -0.617 0.000 2.669 314 F HA 0.442 5.321 4.527 0.586 0.000 0.315 314 F C -2.167 173.509 175.800 -0.207 0.000 1.109 314 F CA -1.737 56.067 58.000 -0.326 0.000 1.028 314 F CB 0.610 39.473 39.000 -0.229 0.000 1.287 314 F HN -0.390 nan 8.300 nan 0.000 0.452 315 I N 6.385 126.605 120.570 -0.584 0.000 2.377 315 I HA 0.409 4.926 4.170 0.579 0.000 0.293 315 I C -2.186 173.561 176.117 -0.618 0.000 0.987 315 I CA -2.385 58.544 61.300 -0.619 0.000 1.185 315 I CB 1.571 39.456 38.000 -0.192 0.000 1.341 315 I HN 0.446 nan 8.210 nan 0.000 0.455 316 P HA 0.131 nan 4.420 nan 0.000 0.275 316 P C -0.732 176.692 177.300 0.207 0.000 1.228 316 P CA -0.605 62.439 63.100 -0.094 0.000 0.786 316 P CB 1.120 32.742 31.700 -0.129 0.000 0.927 317 K N 3.257 123.816 120.400 0.265 0.000 2.262 317 K HA 0.351 5.018 4.320 0.579 0.000 0.282 317 K C -1.018 175.749 176.600 0.279 0.000 1.066 317 K CA -0.469 55.943 56.287 0.208 0.000 0.901 317 K CB -0.798 31.782 32.500 0.133 0.000 1.089 317 K HN 0.362 nan 8.250 nan 0.000 0.476 318 F N 2.119 122.095 119.950 0.043 0.000 2.493 318 F HA 0.506 5.391 4.527 0.596 0.000 0.329 318 F C 0.078 175.909 175.800 0.051 0.000 1.126 318 F CA -1.323 56.711 58.000 0.055 0.000 0.937 318 F CB 1.461 40.488 39.000 0.045 0.000 1.146 318 F HN 0.260 nan 8.300 nan 0.000 0.442 319 K N 2.407 122.860 120.400 0.087 0.000 2.569 319 K HA 0.510 5.178 4.320 0.579 0.000 0.193 319 K C 0.530 177.154 176.600 0.040 0.000 1.026 319 K CA 0.331 56.623 56.287 0.007 0.000 1.093 319 K CB -0.400 32.129 32.500 0.047 0.000 0.849 319 K HN 1.133 nan 8.250 nan 0.000 0.509 320 G N 0.825 109.712 108.800 0.146 0.000 2.354 320 G HA2 -0.050 4.258 3.960 0.579 0.000 0.582 320 G HA3 -0.050 4.258 3.960 0.579 0.000 0.582 320 G C -3.046 171.996 174.900 0.236 0.000 1.316 320 G CA -1.248 43.966 45.100 0.190 0.000 0.995 320 G HN -0.075 nan 8.290 nan 0.000 0.573 321 P HA 0.424 nan 4.420 nan 0.000 0.276 321 P C 1.039 178.227 177.300 -0.187 0.000 1.230 321 P CA 1.572 64.721 63.100 0.082 0.000 0.776 321 P CB 1.047 32.848 31.700 0.169 0.000 0.888 322 G N 2.076 110.586 108.800 -0.483 0.000 2.195 322 G HA2 -0.224 4.084 3.960 0.579 0.000 0.246 322 G HA3 -0.224 4.084 3.960 0.579 0.000 0.246 322 G C 0.081 174.906 174.900 -0.125 0.000 0.984 322 G CA 0.273 44.972 45.100 -0.669 0.000 0.633 322 G HN 0.739 nan 8.290 nan 0.000 0.525 323 D N 0.696 121.143 120.400 0.078 0.000 2.382 323 D HA 0.525 5.513 4.640 0.579 0.000 0.245 323 D C 1.413 177.895 176.300 0.303 0.000 1.120 323 D CA 0.953 55.057 54.000 0.173 0.000 0.890 323 D CB 0.877 41.799 40.800 0.203 0.000 1.201 323 D HN 0.442 nan 8.370 nan 0.000 0.433 324 T N -1.108 113.614 114.554 0.280 0.000 3.275 324 T HA 0.086 4.783 4.350 0.579 0.000 0.298 324 T C 1.157 176.077 174.700 0.366 0.000 0.988 324 T CA 0.118 62.468 62.100 0.416 0.000 0.936 324 T CB -0.656 68.383 68.868 0.285 0.000 1.159 324 T HN 0.263 nan 8.240 nan 0.000 0.519 325 S N 1.199 117.051 115.700 0.252 0.000 2.595 325 S HA 0.041 4.858 4.470 0.579 0.000 0.235 325 S C 1.166 175.850 174.600 0.139 0.000 0.974 325 S CA 0.112 58.415 58.200 0.172 0.000 0.942 325 S CB -0.532 62.746 63.200 0.130 0.000 0.766 325 S HN 0.416 nan 8.310 nan 0.000 0.536 326 N N 0.120 118.910 118.700 0.149 0.000 2.203 326 N HA 0.367 5.455 4.740 0.579 0.000 0.207 326 N C -1.251 174.059 175.510 -0.333 0.000 1.130 326 N CA 0.015 53.025 53.050 -0.065 0.000 0.861 326 N CB 0.292 38.727 38.487 -0.086 0.000 1.005 326 N HN 0.382 nan 8.380 nan 0.000 0.507 327 F N 0.564 120.599 119.950 0.143 0.000 2.532 327 F HA 0.331 5.198 4.527 0.567 0.000 0.321 327 F C 0.622 176.486 175.800 0.108 0.000 1.089 327 F CA -1.135 56.963 58.000 0.165 0.000 0.926 327 F CB 1.332 40.473 39.000 0.236 0.000 1.168 327 F HN -0.247 nan 8.300 nan 0.000 0.459 328 D N 1.403 121.938 120.400 0.225 0.000 2.363 328 D HA 0.075 5.063 4.640 0.579 0.000 0.240 328 D C -0.372 175.869 176.300 -0.097 0.000 1.236 328 D CA 0.163 54.153 54.000 -0.016 0.000 0.927 328 D CB 0.680 41.381 40.800 -0.166 0.000 1.150 328 D HN 0.391 nan 8.370 nan 0.000 0.458 329 D N -0.626 119.650 120.400 -0.208 0.000 2.387 329 D HA 0.374 5.362 4.640 0.579 0.000 0.251 329 D C -0.519 175.531 176.300 -0.417 0.000 1.141 329 D CA 0.107 54.028 54.000 -0.132 0.000 0.987 329 D CB 0.718 41.492 40.800 -0.043 0.000 1.116 329 D HN 0.248 nan 8.370 nan 0.000 0.491 330 Y N -0.818 119.516 120.300 0.057 0.000 2.552 330 Y HA 0.132 5.028 4.550 0.578 0.000 0.337 330 Y C -0.334 175.586 175.900 0.032 0.000 1.094 330 Y CA -1.192 56.933 58.100 0.043 0.000 1.028 330 Y CB 1.223 39.706 38.460 0.037 0.000 1.321 330 Y HN 0.184 nan 8.280 nan 0.000 0.456 331 E N 0.908 121.217 120.200 0.182 0.000 2.414 331 E HA 0.176 4.874 4.350 0.579 0.000 0.263 331 E C -0.731 175.930 176.600 0.102 0.000 1.000 331 E CA -0.316 56.150 56.400 0.110 0.000 0.914 331 E CB 0.665 30.415 29.700 0.083 0.000 0.948 331 E HN 0.243 nan 8.360 nan 0.000 0.444 332 E N 2.317 122.562 120.200 0.075 0.000 2.312 332 E HA 0.335 5.033 4.350 0.579 0.000 0.259 332 E C -0.377 176.248 176.600 0.042 0.000 1.122 332 E CA -0.467 55.967 56.400 0.058 0.000 0.922 332 E CB 0.856 30.588 29.700 0.053 0.000 1.109 332 E HN 0.601 nan 8.360 nan 0.000 0.442 333 E N 0.727 120.947 120.200 0.032 0.000 2.347 333 E HA 0.151 4.848 4.350 0.579 0.000 0.285 333 E C -1.046 175.569 176.600 0.025 0.000 0.925 333 E CA -0.625 55.790 56.400 0.025 0.000 0.779 333 E CB 1.605 31.315 29.700 0.017 0.000 1.233 333 E HN 0.198 nan 8.360 nan 0.000 0.414 334 E N 2.307 122.523 120.200 0.026 0.000 2.376 334 E HA 0.114 4.811 4.350 0.579 0.000 0.266 334 E C 0.341 176.959 176.600 0.029 0.000 1.009 334 E CA -0.070 56.347 56.400 0.030 0.000 0.902 334 E CB 0.682 30.400 29.700 0.029 0.000 0.972 334 E HN 0.347 nan 8.360 nan 0.000 0.439 335 I N 3.220 123.813 120.570 0.039 0.000 2.692 335 I HA 0.008 4.525 4.170 0.579 0.000 0.284 335 I C 0.745 176.890 176.117 0.046 0.000 1.159 335 I CA 0.388 61.716 61.300 0.047 0.000 1.423 335 I CB 0.004 38.052 38.000 0.081 0.000 1.380 335 I HN 0.260 nan 8.210 nan 0.000 0.580 336 R N 4.410 124.934 120.500 0.039 0.000 2.538 336 R HA 0.616 5.304 4.340 0.579 0.000 0.292 336 R C -1.357 174.968 176.300 0.040 0.000 1.008 336 R CA -0.697 55.425 56.100 0.037 0.000 0.896 336 R CB 2.342 32.656 30.300 0.024 0.000 1.187 336 R HN 0.299 nan 8.270 nan 0.000 0.440 337 V N 2.117 122.061 119.914 0.050 0.000 2.378 337 V HA 0.243 4.710 4.120 0.579 0.000 0.288 337 V C 0.434 176.554 176.094 0.042 0.000 1.016 337 V CA -0.560 61.773 62.300 0.054 0.000 0.840 337 V CB 1.528 33.397 31.823 0.078 0.000 0.994 337 V HN 0.813 nan 8.190 nan 0.000 0.431 338 S N 3.381 119.100 115.700 0.032 0.000 2.587 338 S HA 0.264 5.081 4.470 0.579 0.000 0.260 338 S C 1.321 175.941 174.600 0.034 0.000 1.353 338 S CA -0.182 58.035 58.200 0.028 0.000 0.995 338 S CB 0.384 63.597 63.200 0.022 0.000 0.912 338 S HN 0.556 nan 8.310 nan 0.000 0.568 339 I N 1.016 121.604 120.570 0.029 0.000 3.059 339 I HA 0.059 4.577 4.170 0.579 0.000 0.270 339 I C 0.599 176.734 176.117 0.031 0.000 1.238 339 I CA 0.302 61.620 61.300 0.030 0.000 1.478 339 I CB -0.326 37.689 38.000 0.025 0.000 1.097 339 I HN 0.344 nan 8.210 nan 0.000 0.455 340 N N 1.896 120.614 118.700 0.029 0.000 2.384 340 N HA 0.199 5.286 4.740 0.579 0.000 0.301 340 N C -0.528 175.002 175.510 0.033 0.000 1.133 340 N CA -0.466 52.601 53.050 0.029 0.000 0.853 340 N CB 1.789 40.291 38.487 0.024 0.000 1.241 340 N HN 0.134 nan 8.380 nan 0.000 0.502 341 E N 1.108 121.330 120.200 0.037 0.000 2.376 341 E HA -0.022 4.676 4.350 0.579 0.000 0.266 341 E C 0.285 176.909 176.600 0.040 0.000 1.009 341 E CA -0.133 56.292 56.400 0.043 0.000 0.902 341 E CB 0.585 30.315 29.700 0.049 0.000 0.972 341 E HN 0.262 nan 8.360 nan 0.000 0.439 342 K N 2.740 123.164 120.400 0.040 0.000 2.168 342 K HA 0.100 4.768 4.320 0.579 0.000 0.201 342 K C 0.274 176.914 176.600 0.067 0.000 1.049 342 K CA 0.497 56.810 56.287 0.042 0.000 0.974 342 K CB 0.361 32.877 32.500 0.025 0.000 0.792 342 K HN 0.479 nan 8.250 nan 0.000 0.463 343 C N 1.012 120.379 119.300 0.110 0.000 3.471 343 C HA 0.334 5.142 4.460 0.579 0.000 0.191 343 C C 1.632 176.724 174.990 0.170 0.000 1.480 343 C CA -1.191 57.920 59.018 0.155 0.000 1.281 343 C CB -0.095 27.822 27.740 0.296 0.000 1.898 343 C HN 0.519 nan 8.230 nan 0.000 0.533 344 G N 2.740 111.600 108.800 0.100 0.000 2.679 344 G HA2 -0.252 4.056 3.960 0.579 0.000 0.217 344 G HA3 -0.252 4.056 3.960 0.579 0.000 0.217 344 G C 1.746 176.688 174.900 0.070 0.000 1.267 344 G CA 1.180 46.334 45.100 0.090 0.000 0.799 344 G HN 0.602 nan 8.290 nan 0.000 0.606 345 K N 0.860 121.272 120.400 0.020 0.000 2.063 345 K HA -0.116 4.552 4.320 0.579 0.000 0.208 345 K C 2.230 178.785 176.600 -0.075 0.000 1.048 345 K CA 1.718 57.995 56.287 -0.016 0.000 0.928 345 K CB -0.606 31.876 32.500 -0.031 0.000 0.713 345 K HN 0.377 nan 8.250 nan 0.000 0.442 346 E N 0.535 120.636 120.200 -0.165 0.000 2.085 346 E HA -0.125 4.572 4.350 0.579 0.000 0.194 346 E C 1.020 177.303 176.600 -0.528 0.000 0.994 346 E CA 1.192 57.340 56.400 -0.421 0.000 0.801 346 E CB -0.277 29.028 29.700 -0.658 0.000 0.743 346 E HN 0.336 nan 8.360 nan 0.000 0.453 347 F N -0.175 119.780 119.950 0.009 0.000 2.837 347 F HA 0.318 5.192 4.527 0.579 0.000 0.298 347 F C 1.728 177.579 175.800 0.084 0.000 1.161 347 F CA -0.330 57.695 58.000 0.042 0.000 1.353 347 F CB 0.189 39.172 39.000 -0.029 0.000 0.951 347 F HN -0.109 nan 8.300 nan 0.000 0.508 348 S N 1.175 116.962 115.700 0.145 0.000 2.359 348 S HA -0.258 4.560 4.470 0.579 0.000 0.224 348 S C 2.222 176.904 174.600 0.137 0.000 1.035 348 S CA 2.283 60.555 58.200 0.121 0.000 1.018 348 S CB -0.178 63.054 63.200 0.054 0.000 0.876 348 S HN 0.694 nan 8.310 nan 0.000 0.448 349 E N -0.787 119.484 120.200 0.117 0.000 2.347 349 E HA -0.022 4.675 4.350 0.579 0.000 0.196 349 E C 0.867 177.539 176.600 0.120 0.000 1.008 349 E CA -0.029 56.419 56.400 0.079 0.000 0.852 349 E CB -0.355 29.352 29.700 0.012 0.000 0.783 349 E HN 0.528 nan 8.360 nan 0.000 0.505 350 F N 0.000 120.001 119.950 0.084 0.000 2.286 350 F HA 0.000 4.874 4.527 0.579 0.000 0.279 350 F CA 0.000 58.052 58.000 0.086 0.000 1.383 350 F CB 0.000 39.076 39.000 0.126 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574