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 2oh0_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 KNGVNDIKNH 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 0.000 176.168 176.094 0.123 0.000 1.182 15 V CA 0.000 62.336 62.300 0.060 0.000 1.235 15 V CB 0.000 31.826 31.823 0.005 0.000 1.184 16 K N 1.095 121.534 120.400 0.064 0.000 2.152 16 K HA -0.143 4.531 4.320 0.589 0.000 0.206 16 K C 1.790 178.424 176.600 0.057 0.000 1.048 16 K CA 2.124 58.441 56.287 0.050 0.000 0.933 16 K CB -0.175 32.337 32.500 0.021 0.000 0.721 16 K HN 0.668 nan 8.250 nan 0.000 0.447 17 E N -0.775 119.468 120.200 0.070 0.000 2.047 17 E HA -0.140 4.564 4.350 0.589 0.000 0.191 17 E C 1.721 178.377 176.600 0.094 0.000 0.987 17 E CA 1.245 57.685 56.400 0.067 0.000 0.799 17 E CB -0.412 29.328 29.700 0.066 0.000 0.752 17 E HN 0.297 nan 8.360 nan 0.000 0.449 18 F N 1.003 120.944 119.950 -0.015 0.000 2.075 18 F HA -0.186 4.690 4.527 0.582 0.000 0.297 18 F C 1.637 177.459 175.800 0.037 0.000 1.113 18 F CA 1.068 59.064 58.000 -0.007 0.000 1.218 18 F CB -0.279 38.688 39.000 -0.055 0.000 0.984 18 F HN -0.050 nan 8.300 nan 0.000 0.472 19 L N 1.065 122.302 121.223 0.023 0.000 1.956 19 L HA -0.204 4.490 4.340 0.589 0.000 0.216 19 L C 2.869 179.656 176.870 -0.140 0.000 1.073 19 L CA 2.173 56.964 54.840 -0.083 0.000 0.762 19 L CB -2.059 40.020 42.059 0.032 0.000 0.889 19 L HN 0.275 nan 8.230 nan 0.000 0.433 20 A N -0.563 122.216 122.820 -0.067 0.000 1.906 20 A HA -0.377 4.297 4.320 0.589 0.000 0.222 20 A C 2.367 179.908 177.584 -0.071 0.000 1.282 20 A CA 2.811 54.815 52.037 -0.054 0.000 0.675 20 A CB -0.772 18.213 19.000 -0.024 0.000 0.838 20 A HN 0.492 nan 8.150 nan 0.000 0.469 21 K N -0.903 119.438 120.400 -0.098 0.000 2.057 21 K HA 0.037 4.710 4.320 0.589 0.000 0.206 21 K C 2.373 178.904 176.600 -0.114 0.000 1.050 21 K CA 1.014 57.246 56.287 -0.091 0.000 0.935 21 K CB -0.331 32.117 32.500 -0.087 0.000 0.715 21 K HN 0.495 nan 8.250 nan 0.000 0.439 22 A N 1.934 124.614 122.820 -0.233 0.000 1.902 22 A HA -0.218 4.455 4.320 0.589 0.000 0.217 22 A C 2.048 179.618 177.584 -0.024 0.000 1.181 22 A CA 1.634 53.574 52.037 -0.163 0.000 0.623 22 A CB -0.383 18.446 19.000 -0.285 0.000 0.818 22 A HN 0.212 nan 8.150 nan 0.000 0.443 23 K N -0.246 120.111 120.400 -0.071 0.000 2.209 23 K HA -0.157 4.517 4.320 0.589 0.000 0.204 23 K C 1.765 178.415 176.600 0.083 0.000 1.048 23 K CA 1.510 57.785 56.287 -0.020 0.000 0.940 23 K CB -0.123 32.334 32.500 -0.072 0.000 0.729 23 K HN 0.642 nan 8.250 nan 0.000 0.451 24 E N 0.132 120.356 120.200 0.039 0.000 2.158 24 E HA -0.163 4.540 4.350 0.589 0.000 0.191 24 E C 1.420 178.061 176.600 0.068 0.000 0.982 24 E CA 1.072 57.501 56.400 0.048 0.000 0.823 24 E CB 0.058 29.770 29.700 0.019 0.000 0.766 24 E HN 0.341 nan 8.360 nan 0.000 0.468 25 D N 0.152 120.600 120.400 0.080 0.000 2.162 25 D HA -0.141 4.852 4.640 0.589 0.000 0.203 25 D C 1.646 178.027 176.300 0.136 0.000 0.967 25 D CA 0.527 54.580 54.000 0.090 0.000 0.840 25 D CB -0.053 40.799 40.800 0.087 0.000 0.972 25 D HN 0.065 nan 8.370 nan 0.000 0.482 26 F N 0.497 120.469 119.950 0.036 0.000 2.075 26 F HA -0.120 4.761 4.527 0.589 0.000 0.297 26 F C 1.880 177.742 175.800 0.102 0.000 1.113 26 F CA 0.956 58.991 58.000 0.059 0.000 1.218 26 F CB -0.529 38.461 39.000 -0.018 0.000 0.984 26 F HN -0.032 nan 8.300 nan 0.000 0.472 27 L N 1.065 122.334 121.223 0.076 0.000 2.043 27 L HA -0.263 4.430 4.340 0.589 0.000 0.212 27 L C 2.414 179.279 176.870 -0.007 0.000 1.075 27 L CA 1.738 56.579 54.840 0.002 0.000 0.752 27 L CB -1.160 40.959 42.059 0.100 0.000 0.891 27 L HN 0.100 nan 8.230 nan 0.000 0.432 28 K N -0.190 120.212 120.400 0.003 0.000 2.032 28 K HA -0.177 4.496 4.320 0.589 0.000 0.209 28 K C 2.093 178.671 176.600 -0.038 0.000 1.048 28 K CA 1.457 57.742 56.287 -0.004 0.000 0.927 28 K CB -0.344 32.161 32.500 0.007 0.000 0.712 28 K HN 0.369 nan 8.250 nan 0.000 0.441 29 K N -0.173 120.190 120.400 -0.062 0.000 2.097 29 K HA -0.137 4.537 4.320 0.589 0.000 0.205 29 K C 1.944 178.464 176.600 -0.133 0.000 1.050 29 K CA 1.001 57.238 56.287 -0.082 0.000 0.938 29 K CB -0.206 32.262 32.500 -0.052 0.000 0.718 29 K HN 0.325 nan 8.250 nan 0.000 0.442 30 W N 2.498 123.520 121.300 -0.463 0.000 2.318 30 W HA -0.250 4.762 4.660 0.587 0.000 0.313 30 W C 1.006 177.378 176.519 -0.245 0.000 1.221 30 W CA 1.724 58.772 57.345 -0.495 0.000 1.266 30 W CB -0.016 28.935 29.460 -0.848 0.000 1.150 30 W HN 0.143 nan 8.180 nan 0.000 0.496 31 E N -0.582 119.537 120.200 -0.134 0.000 2.347 31 E HA -0.104 4.600 4.350 0.589 0.000 0.196 31 E C 0.358 176.860 176.600 -0.164 0.000 1.008 31 E CA 0.489 56.796 56.400 -0.154 0.000 0.852 31 E CB -0.114 29.583 29.700 -0.005 0.000 0.783 31 E HN 0.104 nan 8.360 nan 0.000 0.505 32 N N 0.917 119.528 118.700 -0.149 0.000 2.687 32 N HA 0.119 5.213 4.740 0.589 0.000 0.275 32 N C -2.773 172.665 175.510 -0.119 0.000 1.789 32 N CA -0.882 52.099 53.050 -0.116 0.000 0.806 32 N CB 1.326 39.772 38.487 -0.067 0.000 1.256 32 N HN 0.018 nan 8.380 nan 0.000 0.500 33 P HA 0.054 nan 4.420 nan 0.000 0.266 33 P C -0.335 176.905 177.300 -0.100 0.000 1.195 33 P CA -0.109 62.902 63.100 -0.148 0.000 0.768 33 P CB 0.989 32.564 31.700 -0.209 0.000 0.838 34 A N 3.660 126.434 122.820 -0.076 0.000 2.354 34 A HA 0.322 4.996 4.320 0.589 0.000 0.269 34 A C 0.221 177.783 177.584 -0.037 0.000 1.109 34 A CA -0.212 51.802 52.037 -0.039 0.000 0.800 34 A CB 0.152 19.140 19.000 -0.020 0.000 1.045 34 A HN 0.611 nan 8.150 nan 0.000 0.489 35 Q N 0.329 120.133 119.800 0.007 0.000 2.458 35 Q HA 0.336 5.030 4.340 0.589 0.000 0.282 35 Q C -0.719 175.353 176.000 0.121 0.000 1.106 35 Q CA -1.167 54.663 55.803 0.045 0.000 0.814 35 Q CB 1.419 30.189 28.738 0.054 0.000 1.425 35 Q HN 0.843 nan 8.270 nan 0.000 0.437 36 N N 0.970 119.796 118.700 0.210 0.000 2.676 36 N HA -0.181 4.913 4.740 0.589 0.000 0.290 36 N C -0.152 175.489 175.510 0.218 0.000 1.109 36 N CA 1.087 54.309 53.050 0.287 0.000 0.779 36 N CB -0.290 38.345 38.487 0.247 0.000 0.947 36 N HN 0.661 nan 8.380 nan 0.000 0.566 37 T N -1.871 112.850 114.554 0.279 0.000 3.145 37 T HA 0.669 5.373 4.350 0.589 0.000 0.255 37 T C 0.434 175.239 174.700 0.174 0.000 1.039 37 T CA 0.231 62.473 62.100 0.237 0.000 0.928 37 T CB 0.383 69.439 68.868 0.312 0.000 1.029 37 T HN 0.565 nan 8.240 nan 0.000 0.554 38 A N 0.169 123.027 122.820 0.063 0.000 2.438 38 A HA 0.688 5.362 4.320 0.589 0.000 0.301 38 A C -1.723 175.490 177.584 -0.618 0.000 1.101 38 A CA -1.086 50.769 52.037 -0.303 0.000 0.621 38 A CB 0.725 19.556 19.000 -0.282 0.000 1.350 38 A HN 0.534 nan 8.150 nan 0.000 0.496 39 H N -0.594 117.935 119.070 -0.901 0.000 2.895 39 H HA 0.451 5.361 4.556 0.589 0.000 0.373 39 H C 0.695 175.531 175.328 -0.820 0.000 1.174 39 H CA -0.852 54.617 56.048 -0.965 0.000 1.144 39 H CB 1.991 31.486 29.762 -0.445 0.000 1.793 39 H HN 0.514 nan 8.280 nan 0.000 0.551 40 L N 1.104 122.015 121.223 -0.520 0.000 2.013 40 L HA -0.203 4.491 4.340 0.589 0.000 0.212 40 L C 1.433 178.315 176.870 0.020 0.000 1.073 40 L CA 2.281 57.044 54.840 -0.128 0.000 0.753 40 L CB -0.346 41.610 42.059 -0.171 0.000 0.890 40 L HN 0.828 nan 8.230 nan 0.000 0.432 41 D N -1.477 118.883 120.400 -0.067 0.000 2.407 41 D HA -0.211 4.783 4.640 0.589 0.000 0.234 41 D C 1.459 177.684 176.300 -0.124 0.000 1.029 41 D CA 0.672 54.636 54.000 -0.059 0.000 0.937 41 D CB -0.218 40.544 40.800 -0.063 0.000 0.882 41 D HN 0.465 nan 8.370 nan 0.000 0.531 42 Q N -1.087 118.577 119.800 -0.227 0.000 2.282 42 Q HA 0.217 4.910 4.340 0.589 0.000 0.206 42 Q C -0.615 175.016 176.000 -0.614 0.000 0.878 42 Q CA -0.059 55.460 55.803 -0.474 0.000 0.944 42 Q CB 0.411 28.774 28.738 -0.626 0.000 1.100 42 Q HN 0.258 nan 8.270 nan 0.000 0.509 43 F N 0.454 120.411 119.950 0.011 0.000 2.546 43 F HA 0.330 5.211 4.527 0.590 0.000 0.320 43 F C -0.023 175.798 175.800 0.036 0.000 1.076 43 F CA -1.238 56.808 58.000 0.077 0.000 0.928 43 F CB 1.673 40.738 39.000 0.107 0.000 1.189 43 F HN -0.192 nan 8.300 nan 0.000 0.465 44 E N 2.830 123.169 120.200 0.232 0.000 2.133 44 E HA 0.281 4.985 4.350 0.589 0.000 0.274 44 E C -0.489 176.198 176.600 0.146 0.000 0.930 44 E CA -0.881 55.599 56.400 0.134 0.000 0.770 44 E CB 1.046 30.794 29.700 0.079 0.000 1.104 44 E HN 0.649 nan 8.360 nan 0.000 0.403 45 R N 4.975 125.542 120.500 0.112 0.000 2.442 45 R HA 0.127 4.820 4.340 0.589 0.000 0.291 45 R C 0.244 176.588 176.300 0.072 0.000 1.069 45 R CA 0.303 56.456 56.100 0.088 0.000 1.022 45 R CB 0.438 30.782 30.300 0.073 0.000 0.976 45 R HN 0.729 nan 8.270 nan 0.000 0.443 46 I N 2.218 122.822 120.570 0.057 0.000 4.033 46 I HA 0.192 4.715 4.170 0.589 0.000 0.296 46 I C 0.030 176.162 176.117 0.025 0.000 1.210 46 I CA -0.105 61.223 61.300 0.047 0.000 1.341 46 I CB 0.463 38.497 38.000 0.056 0.000 1.369 46 I HN 0.557 nan 8.210 nan 0.000 0.453 47 K N 0.765 121.167 120.400 0.003 0.000 2.622 47 K HA 0.178 4.852 4.320 0.589 0.000 0.263 47 K C -1.225 175.372 176.600 -0.005 0.000 0.947 47 K CA -0.356 55.938 56.287 0.012 0.000 0.885 47 K CB 1.533 34.044 32.500 0.017 0.000 1.362 47 K HN -0.181 nan 8.250 nan 0.000 0.413 48 T N 4.656 119.233 114.554 0.037 0.000 2.834 48 T HA 0.202 4.906 4.350 0.589 0.000 0.298 48 T C 1.001 175.750 174.700 0.082 0.000 0.966 48 T CA -0.007 62.109 62.100 0.026 0.000 1.141 48 T CB 0.239 69.137 68.868 0.050 0.000 0.905 48 T HN 0.448 nan 8.240 nan 0.000 0.535 49 L N 2.491 123.693 121.223 -0.036 0.000 2.693 49 L HA 0.447 5.140 4.340 0.589 0.000 0.235 49 L C 1.165 178.056 176.870 0.035 0.000 1.127 49 L CA -0.321 54.511 54.840 -0.014 0.000 0.914 49 L CB 0.219 42.060 42.059 -0.362 0.000 1.193 49 L HN 0.815 nan 8.230 nan 0.000 0.502 50 G N -1.349 107.245 108.800 -0.344 0.000 2.377 50 G HA2 0.401 4.715 3.960 0.589 0.000 0.297 50 G HA3 0.401 4.715 3.960 0.589 0.000 0.297 50 G C -1.447 173.055 174.900 -0.663 0.000 1.547 50 G CA -0.065 44.655 45.100 -0.633 0.000 0.833 50 G HN -0.221 nan 8.290 nan 0.000 0.583 51 T N -1.540 112.620 114.554 -0.657 0.000 2.645 51 T HA 0.980 5.684 4.350 0.589 0.000 0.300 51 T C 0.451 174.989 174.700 -0.270 0.000 1.210 51 T CA 1.108 62.967 62.100 -0.402 0.000 1.034 51 T CB 1.169 69.807 68.868 -0.383 0.000 1.537 51 T HN 2.693 nan 8.240 nan 0.000 0.492 52 G N 0.532 109.209 108.800 -0.206 0.000 2.240 52 G HA2 0.206 4.520 3.960 0.589 0.000 0.199 52 G HA3 0.206 4.520 3.960 0.589 0.000 0.199 52 G C 0.754 175.528 174.900 -0.210 0.000 1.342 52 G CA 0.677 45.671 45.100 -0.177 0.000 1.145 52 G HN 1.304 nan 8.290 nan 0.000 0.477 53 S N 0.039 115.579 115.700 -0.267 0.000 1.790 53 S HA -0.296 4.527 4.470 0.589 0.000 0.533 53 S C 1.553 176.025 174.600 -0.212 0.000 0.917 53 S CA 3.592 61.600 58.200 -0.320 0.000 3.349 53 S CB -0.829 61.935 63.200 -0.728 0.000 2.333 53 S HN 1.574 nan 8.310 nan 0.000 0.568 54 F N 0.235 120.163 119.950 -0.035 0.000 2.698 54 F HA 0.751 5.630 4.527 0.588 0.000 0.304 54 F C 0.589 176.337 175.800 -0.087 0.000 1.108 54 F CA -0.181 57.791 58.000 -0.048 0.000 1.263 54 F CB 0.089 39.070 39.000 -0.032 0.000 1.013 54 F HN 0.488 nan 8.300 nan 0.000 0.532 55 G N 0.839 109.561 108.800 -0.131 0.000 2.488 55 G HA2 0.602 4.916 3.960 0.589 0.000 0.301 55 G HA3 0.602 4.916 3.960 0.589 0.000 0.301 55 G C -1.852 172.951 174.900 -0.163 0.000 1.339 55 G CA -1.093 43.951 45.100 -0.094 0.000 0.803 55 G HN 0.429 nan 8.290 nan 0.000 0.482 56 R N -1.808 118.611 120.500 -0.136 0.000 2.817 56 R HA 0.830 5.523 4.340 0.589 0.000 0.268 56 R C -2.011 174.213 176.300 -0.126 0.000 1.027 56 R CA -0.841 55.165 56.100 -0.155 0.000 0.928 56 R CB 1.875 32.092 30.300 -0.139 0.000 1.228 56 R HN 0.520 nan 8.270 nan 0.000 0.469 57 V N 2.404 122.235 119.914 -0.140 0.000 2.483 57 V HA 0.451 4.925 4.120 0.589 0.000 0.297 57 V C -0.388 175.642 176.094 -0.107 0.000 1.027 57 V CA -0.639 61.600 62.300 -0.102 0.000 0.855 57 V CB 1.705 33.476 31.823 -0.087 0.000 0.995 57 V HN 0.680 nan 8.190 nan 0.000 0.424 58 M N 4.918 124.470 119.600 -0.080 0.000 2.598 58 M HA 0.548 5.382 4.480 0.589 0.000 0.317 58 M C -0.606 175.624 176.300 -0.115 0.000 1.179 58 M CA -0.687 54.565 55.300 -0.079 0.000 0.936 58 M CB 2.383 34.965 32.600 -0.030 0.000 1.713 58 M HN 0.437 nan 8.290 nan 0.000 0.460 59 L N 2.075 123.197 121.223 -0.169 0.000 2.417 59 L HA 0.649 5.342 4.340 0.589 0.000 0.268 59 L C -1.167 175.651 176.870 -0.086 0.000 1.158 59 L CA -0.325 54.344 54.840 -0.284 0.000 0.819 59 L CB 1.127 42.953 42.059 -0.389 0.000 1.112 59 L HN 0.565 nan 8.230 nan 0.000 0.458 60 V N 4.307 124.223 119.914 0.003 0.000 3.120 60 V HA 0.391 4.865 4.120 0.589 0.000 0.303 60 V C -1.123 175.119 176.094 0.246 0.000 1.238 60 V CA -0.856 61.529 62.300 0.141 0.000 1.008 60 V CB 2.710 34.609 31.823 0.128 0.000 1.064 60 V HN 0.811 nan 8.190 nan 0.000 0.434 61 K N 2.133 122.678 120.400 0.240 0.000 2.292 61 K HA 0.540 5.213 4.320 0.589 0.000 0.257 61 K C -1.325 175.437 176.600 0.271 0.000 0.940 61 K CA -0.704 55.650 56.287 0.112 0.000 0.811 61 K CB 1.118 33.578 32.500 -0.068 0.000 1.120 61 K HN 0.857 nan 8.250 nan 0.000 0.428 62 H N 4.237 123.401 119.070 0.155 0.000 2.652 62 H HA 0.153 5.064 4.556 0.591 0.000 0.298 62 H C 0.670 175.945 175.328 -0.088 0.000 1.076 62 H CA -0.099 55.969 56.048 0.034 0.000 1.360 62 H CB 0.888 30.820 29.762 0.284 0.000 1.421 62 H HN 0.672 nan 8.280 nan 0.000 0.464 63 M N 2.698 122.079 119.600 -0.364 0.000 2.159 63 M HA -0.132 4.702 4.480 0.589 0.000 0.263 63 M C 1.823 177.918 176.300 -0.342 0.000 1.063 63 M CA 1.172 56.292 55.300 -0.301 0.000 1.110 63 M CB 0.052 32.498 32.600 -0.256 0.000 1.374 63 M HN 0.637 nan 8.290 nan 0.000 0.411 64 E N -0.425 119.421 120.200 -0.589 0.000 2.051 64 E HA -0.162 4.542 4.350 0.589 0.000 0.192 64 E C 2.121 178.621 176.600 -0.166 0.000 0.991 64 E CA 2.159 58.336 56.400 -0.371 0.000 0.799 64 E CB -1.433 28.014 29.700 -0.422 0.000 0.748 64 E HN 0.650 nan 8.360 nan 0.000 0.449 65 T N -3.440 111.065 114.554 -0.081 0.000 3.037 65 T HA 0.358 5.061 4.350 0.589 0.000 0.251 65 T C 1.549 176.260 174.700 0.019 0.000 1.079 65 T CA 0.722 62.859 62.100 0.061 0.000 1.067 65 T CB 0.273 69.285 68.868 0.240 0.000 0.948 65 T HN 0.342 nan 8.240 nan 0.000 0.496 66 G N 1.831 110.611 108.800 -0.033 0.000 2.155 66 G HA2 -0.249 4.065 3.960 0.589 0.000 0.257 66 G HA3 -0.249 4.065 3.960 0.589 0.000 0.257 66 G C -0.047 174.781 174.900 -0.120 0.000 0.983 66 G CA -0.028 45.027 45.100 -0.074 0.000 0.676 66 G HN 0.611 nan 8.290 nan 0.000 0.528 67 N N 0.469 119.132 118.700 -0.062 0.000 2.513 67 N HA 0.352 5.445 4.740 0.589 0.000 0.274 67 N C -0.156 175.139 175.510 -0.358 0.000 1.189 67 N CA -0.083 52.848 53.050 -0.199 0.000 0.975 67 N CB 0.414 38.748 38.487 -0.255 0.000 1.157 67 N HN 0.296 nan 8.380 nan 0.000 0.465 68 H N 1.118 120.050 119.070 -0.230 0.000 2.463 68 H HA 0.360 5.268 4.556 0.588 0.000 0.332 68 H C -0.617 174.537 175.328 -0.290 0.000 1.127 68 H CA 0.148 56.112 56.048 -0.138 0.000 1.238 68 H CB 0.878 30.630 29.762 -0.017 0.000 1.478 68 H HN 0.466 nan 8.280 nan 0.000 0.499 69 Y N -0.682 119.756 120.300 0.231 0.000 2.615 69 Y HA 0.463 5.362 4.550 0.582 0.000 0.341 69 Y C -0.265 175.661 175.900 0.044 0.000 1.089 69 Y CA -1.089 57.119 58.100 0.180 0.000 1.049 69 Y CB 1.563 40.129 38.460 0.177 0.000 1.296 69 Y HN 0.670 nan 8.280 nan 0.000 0.470 70 A N 2.605 125.580 122.820 0.259 0.000 2.249 70 A HA 0.650 5.324 4.320 0.589 0.000 0.314 70 A C -0.783 176.828 177.584 0.045 0.000 1.290 70 A CA -0.592 51.502 52.037 0.096 0.000 0.893 70 A CB 0.228 19.319 19.000 0.152 0.000 1.165 70 A HN 0.772 nan 8.150 nan 0.000 0.530 71 M N 3.656 123.242 119.600 -0.023 0.000 2.149 71 M HA 0.374 5.207 4.480 0.589 0.000 0.342 71 M C -0.418 175.857 176.300 -0.042 0.000 1.068 71 M CA -0.354 54.908 55.300 -0.064 0.000 0.991 71 M CB 0.749 33.279 32.600 -0.116 0.000 1.596 71 M HN 0.637 nan 8.290 nan 0.000 0.439 72 K N 6.519 126.894 120.400 -0.041 0.000 2.253 72 K HA 0.486 5.160 4.320 0.589 0.000 0.277 72 K C -1.508 175.039 176.600 -0.088 0.000 1.053 72 K CA -0.352 55.905 56.287 -0.049 0.000 0.892 72 K CB 0.634 33.123 32.500 -0.019 0.000 1.102 72 K HN 0.763 nan 8.250 nan 0.000 0.469 73 I N 5.982 126.483 120.570 -0.115 0.000 2.339 73 I HA 0.228 4.752 4.170 0.589 0.000 0.290 73 I C -0.786 175.186 176.117 -0.242 0.000 0.994 73 I CA -1.058 60.089 61.300 -0.256 0.000 1.191 73 I CB 1.223 39.127 38.000 -0.158 0.000 1.343 73 I HN 0.339 nan 8.210 nan 0.000 0.458 74 L N 5.336 126.356 121.223 -0.338 0.000 2.322 74 L HA 0.373 5.067 4.340 0.589 0.000 0.281 74 L C -0.040 176.656 176.870 -0.289 0.000 1.014 74 L CA -0.393 54.337 54.840 -0.185 0.000 0.815 74 L CB 1.331 43.306 42.059 -0.141 0.000 1.247 74 L HN 0.533 nan 8.230 nan 0.000 0.421 75 D N 2.950 123.268 120.400 -0.137 0.000 2.338 75 D HA 0.047 5.040 4.640 0.589 0.000 0.255 75 D C 1.072 177.261 176.300 -0.185 0.000 1.237 75 D CA 0.064 53.976 54.000 -0.148 0.000 0.883 75 D CB 1.099 41.872 40.800 -0.046 0.000 1.087 75 D HN 0.451 nan 8.370 nan 0.000 0.485 76 K N 2.458 122.690 120.400 -0.280 0.000 2.044 76 K HA -0.237 4.437 4.320 0.589 0.000 0.210 76 K C 1.866 178.463 176.600 -0.005 0.000 1.049 76 K CA 1.513 57.634 56.287 -0.278 0.000 0.927 76 K CB 0.148 32.488 32.500 -0.267 0.000 0.713 76 K HN 0.557 nan 8.250 nan 0.000 0.443 77 Q N 0.393 120.191 119.800 -0.003 0.000 2.124 77 Q HA -0.143 4.551 4.340 0.589 0.000 0.202 77 Q C 1.906 177.921 176.000 0.025 0.000 0.977 77 Q CA 1.335 57.155 55.803 0.029 0.000 0.850 77 Q CB 0.028 28.774 28.738 0.015 0.000 0.901 77 Q HN 0.250 nan 8.270 nan 0.000 0.429 78 K N -0.053 120.357 120.400 0.016 0.000 2.103 78 K HA -0.064 4.609 4.320 0.589 0.000 0.204 78 K C 2.041 178.653 176.600 0.021 0.000 1.052 78 K CA 0.896 57.214 56.287 0.051 0.000 0.945 78 K CB 0.068 32.629 32.500 0.103 0.000 0.722 78 K HN 0.005 nan 8.250 nan 0.000 0.443 79 V N 1.065 120.929 119.914 -0.083 0.000 2.407 79 V HA -0.221 4.253 4.120 0.589 0.000 0.248 79 V C 2.184 178.227 176.094 -0.084 0.000 1.055 79 V CA 1.463 63.598 62.300 -0.275 0.000 1.049 79 V CB -0.260 31.392 31.823 -0.285 0.000 0.662 79 V HN 0.088 nan 8.190 nan 0.000 0.455 80 V N -0.448 119.480 119.914 0.023 0.000 2.379 80 V HA -0.214 4.260 4.120 0.589 0.000 0.245 80 V C 2.413 178.501 176.094 -0.009 0.000 1.044 80 V CA 1.783 64.084 62.300 0.002 0.000 1.036 80 V CB -0.624 31.209 31.823 0.016 0.000 0.664 80 V HN 0.522 nan 8.190 nan 0.000 0.453 81 K N -0.109 120.298 120.400 0.011 0.000 2.147 81 K HA -0.057 4.617 4.320 0.589 0.000 0.205 81 K C 1.762 178.380 176.600 0.030 0.000 1.049 81 K CA 1.169 57.468 56.287 0.020 0.000 0.936 81 K CB -0.182 32.339 32.500 0.034 0.000 0.722 81 K HN 0.379 nan 8.250 nan 0.000 0.446 82 L N 0.787 122.035 121.223 0.041 0.000 2.611 82 L HA 0.064 4.757 4.340 0.589 0.000 0.229 82 L C -0.124 176.767 176.870 0.036 0.000 1.137 82 L CA 0.046 54.931 54.840 0.074 0.000 0.901 82 L CB -0.148 42.013 42.059 0.170 0.000 1.098 82 L HN 0.111 nan 8.230 nan 0.000 0.456 83 K N 0.947 121.339 120.400 -0.014 0.000 3.278 83 K HA -0.214 4.459 4.320 0.589 0.000 0.270 83 K C 0.186 176.740 176.600 -0.078 0.000 0.955 83 K CA 0.156 56.413 56.287 -0.050 0.000 0.723 83 K CB -0.793 31.681 32.500 -0.042 0.000 1.382 83 K HN 0.325 nan 8.250 nan 0.000 0.461 84 Q N -0.555 119.190 119.800 -0.091 0.000 2.157 84 Q HA 0.219 4.912 4.340 0.589 0.000 0.229 84 Q C 1.472 177.447 176.000 -0.042 0.000 0.827 84 Q CA -0.034 55.721 55.803 -0.081 0.000 1.055 84 Q CB 0.342 28.989 28.738 -0.152 0.000 1.157 84 Q HN 0.494 nan 8.270 nan 0.000 0.482 85 I N 0.449 120.990 120.570 -0.049 0.000 2.099 85 I HA -0.325 4.199 4.170 0.589 0.000 0.239 85 I C 2.308 178.464 176.117 0.065 0.000 1.066 85 I CA 1.548 62.848 61.300 -0.000 0.000 1.324 85 I CB -0.034 37.818 38.000 -0.246 0.000 1.037 85 I HN 0.183 nan 8.210 nan 0.000 0.401 86 E N 0.564 120.764 120.200 -0.001 0.000 2.077 86 E HA -0.243 4.461 4.350 0.589 0.000 0.193 86 E C 2.076 178.805 176.600 0.216 0.000 0.989 86 E CA 1.695 58.136 56.400 0.069 0.000 0.800 86 E CB -0.230 29.481 29.700 0.017 0.000 0.746 86 E HN 0.531 nan 8.360 nan 0.000 0.452 87 H N -1.497 117.657 119.070 0.141 0.000 2.353 87 H HA -0.083 4.829 4.556 0.592 0.000 0.300 87 H C 1.905 177.350 175.328 0.193 0.000 1.090 87 H CA 1.337 57.501 56.048 0.194 0.000 1.327 87 H CB 0.136 30.043 29.762 0.243 0.000 1.383 87 H HN 0.163 nan 8.280 nan 0.000 0.508 88 T N 0.770 115.503 114.554 0.297 0.000 2.777 88 T HA -0.095 4.608 4.350 0.589 0.000 0.266 88 T C 2.124 177.020 174.700 0.327 0.000 1.040 88 T CA 0.758 63.015 62.100 0.261 0.000 1.141 88 T CB -0.131 68.847 68.868 0.184 0.000 0.868 88 T HN 0.208 nan 8.240 nan 0.000 0.444 89 L N 0.941 122.353 121.223 0.314 0.000 2.093 89 L HA -0.074 4.619 4.340 0.589 0.000 0.208 89 L C 2.572 179.560 176.870 0.196 0.000 1.085 89 L CA 0.796 55.795 54.840 0.265 0.000 0.755 89 L CB -0.578 41.602 42.059 0.201 0.000 0.904 89 L HN 0.195 nan 8.230 nan 0.000 0.435 90 N N 0.326 119.172 118.700 0.245 0.000 2.043 90 N HA -0.246 4.848 4.740 0.589 0.000 0.193 90 N C 1.742 177.429 175.510 0.295 0.000 1.037 90 N CA 1.532 54.752 53.050 0.285 0.000 0.851 90 N CB -0.192 38.486 38.487 0.319 0.000 1.027 90 N HN 0.396 nan 8.380 nan 0.000 0.422 91 E N 0.920 121.290 120.200 0.285 0.000 2.038 91 E HA -0.224 4.480 4.350 0.589 0.000 0.195 91 E C 1.919 178.642 176.600 0.206 0.000 1.000 91 E CA 1.276 57.853 56.400 0.295 0.000 0.803 91 E CB 0.020 29.885 29.700 0.274 0.000 0.750 91 E HN 0.087 nan 8.360 nan 0.000 0.448 92 K N 1.079 121.548 120.400 0.114 0.000 2.025 92 K HA -0.198 4.475 4.320 0.589 0.000 0.207 92 K C 2.337 178.884 176.600 -0.087 0.000 1.049 92 K CA 1.561 57.796 56.287 -0.087 0.000 0.933 92 K CB -0.342 31.869 32.500 -0.482 0.000 0.714 92 K HN 0.089 nan 8.250 nan 0.000 0.438 93 R N 0.517 120.989 120.500 -0.047 0.000 2.091 93 R HA -0.069 4.624 4.340 0.589 0.000 0.238 93 R C 2.478 178.863 176.300 0.142 0.000 1.136 93 R CA 1.548 57.611 56.100 -0.062 0.000 0.959 93 R CB -0.237 29.957 30.300 -0.176 0.000 0.856 93 R HN 0.219 nan 8.270 nan 0.000 0.437 94 I N 0.669 121.442 120.570 0.338 0.000 2.202 94 I HA -0.292 4.231 4.170 0.589 0.000 0.242 94 I C 2.265 178.565 176.117 0.306 0.000 1.091 94 I CA 1.136 62.741 61.300 0.509 0.000 1.368 94 I CB -0.255 38.084 38.000 0.564 0.000 1.058 94 I HN 0.248 nan 8.210 nan 0.000 0.410 95 L N 0.612 121.916 121.223 0.134 0.000 2.079 95 L HA -0.249 4.445 4.340 0.589 0.000 0.210 95 L C 2.665 179.529 176.870 -0.010 0.000 1.081 95 L CA 1.493 56.306 54.840 -0.045 0.000 0.752 95 L CB -0.590 41.407 42.059 -0.104 0.000 0.896 95 L HN 0.408 nan 8.230 nan 0.000 0.433 96 Q N -0.277 119.521 119.800 -0.003 0.000 2.369 96 Q HA -0.065 4.628 4.340 0.589 0.000 0.206 96 Q C 1.697 177.712 176.000 0.024 0.000 0.963 96 Q CA 1.474 57.262 55.803 -0.025 0.000 0.894 96 Q CB -0.276 28.418 28.738 -0.074 0.000 0.965 96 Q HN 0.347 nan 8.270 nan 0.000 0.475 97 A N 0.574 123.455 122.820 0.101 0.000 2.197 97 A HA 0.370 5.044 4.320 0.589 0.000 0.210 97 A C 0.901 178.688 177.584 0.338 0.000 1.180 97 A CA 0.235 52.356 52.037 0.139 0.000 0.846 97 A CB 0.087 19.081 19.000 -0.011 0.000 0.884 97 A HN 0.314 nan 8.150 nan 0.000 0.487 98 V N -1.690 118.440 119.914 0.360 0.000 3.295 98 V HA 0.587 5.060 4.120 0.589 0.000 0.308 98 V C -0.264 175.998 176.094 0.279 0.000 1.068 98 V CA -0.816 61.736 62.300 0.420 0.000 1.062 98 V CB 1.385 33.439 31.823 0.386 0.000 1.162 98 V HN 0.352 nan 8.190 nan 0.000 0.456 99 N N 0.644 119.536 118.700 0.320 0.000 3.193 99 N HA 0.307 5.401 4.740 0.589 0.000 0.234 99 N C -2.306 173.235 175.510 0.051 0.000 1.267 99 N CA -0.177 52.961 53.050 0.146 0.000 0.875 99 N CB 1.544 40.111 38.487 0.133 0.000 1.592 99 N HN 0.762 nan 8.380 nan 0.000 0.648 100 F N 4.434 124.219 119.950 -0.275 0.000 2.619 100 F HA 0.575 5.440 4.527 0.563 0.000 0.308 100 F C -1.650 173.927 175.800 -0.373 0.000 1.097 100 F CA -1.620 56.118 58.000 -0.436 0.000 0.953 100 F CB 1.841 40.422 39.000 -0.700 0.000 1.287 100 F HN 0.174 nan 8.300 nan 0.000 0.446 101 P HA -0.131 nan 4.420 nan 0.000 0.221 101 P C 0.566 177.499 177.300 -0.612 0.000 1.145 101 P CA 1.540 64.065 63.100 -0.957 0.000 0.795 101 P CB 0.035 30.823 31.700 -1.520 0.000 0.775 102 F N -0.692 119.165 119.950 -0.155 0.000 2.647 102 F HA 0.339 4.884 4.527 0.030 0.000 0.300 102 F C 1.015 176.878 175.800 0.106 0.000 1.106 102 F CA -0.715 57.298 58.000 0.022 0.000 1.313 102 F CB -0.344 38.709 39.000 0.089 0.000 1.007 102 F HN -0.224 nan 8.300 nan 0.000 0.536 103 L N 1.331 122.674 121.223 0.200 0.000 2.341 103 L HA 0.509 5.202 4.340 0.589 0.000 0.278 103 L C -0.164 176.748 176.870 0.071 0.000 1.005 103 L CA -1.398 53.538 54.840 0.160 0.000 0.818 103 L CB 2.159 44.303 42.059 0.141 0.000 1.259 103 L HN -0.165 nan 8.230 nan 0.000 0.418 104 V N 0.430 120.385 119.914 0.068 0.000 2.572 104 V HA 0.201 4.674 4.120 0.589 0.000 0.291 104 V C 0.243 176.334 176.094 -0.005 0.000 1.039 104 V CA -0.739 61.591 62.300 0.049 0.000 1.055 104 V CB 0.093 31.967 31.823 0.086 0.000 0.969 104 V HN 0.679 nan 8.190 nan 0.000 0.482 105 K N 4.031 124.433 120.400 0.002 0.000 2.368 105 K HA 0.380 5.054 4.320 0.589 0.000 0.282 105 K C -0.475 176.102 176.600 -0.039 0.000 1.035 105 K CA -0.557 55.715 56.287 -0.025 0.000 0.973 105 K CB 1.189 33.678 32.500 -0.019 0.000 0.957 105 K HN 0.708 nan 8.250 nan 0.000 0.474 106 L N 4.349 125.526 121.223 -0.078 0.000 2.295 106 L HA 0.051 4.745 4.340 0.589 0.000 0.288 106 L C 0.940 177.702 176.870 -0.181 0.000 1.079 106 L CA 0.532 55.312 54.840 -0.101 0.000 0.830 106 L CB 0.340 42.343 42.059 -0.093 0.000 1.200 106 L HN 0.589 nan 8.230 nan 0.000 0.438 107 E N 4.289 124.319 120.200 -0.284 0.000 2.033 107 E HA 0.076 4.780 4.350 0.589 0.000 0.189 107 E C -0.379 175.679 176.600 -0.904 0.000 0.979 107 E CA 1.236 57.235 56.400 -0.668 0.000 0.802 107 E CB 0.068 29.217 29.700 -0.919 0.000 0.763 107 E HN 0.526 nan 8.360 nan 0.000 0.449 108 F N -0.747 119.131 119.950 -0.121 0.000 2.626 108 F HA 0.360 5.244 4.527 0.595 0.000 0.311 108 F C -0.180 175.637 175.800 0.028 0.000 1.088 108 F CA -1.077 56.929 58.000 0.011 0.000 0.949 108 F CB 1.947 41.026 39.000 0.131 0.000 1.322 108 F HN -0.277 nan 8.300 nan 0.000 0.461 109 S N 1.429 117.331 115.700 0.337 0.000 2.536 109 S HA 0.924 5.747 4.470 0.589 0.000 0.271 109 S C -1.343 173.502 174.600 0.408 0.000 1.134 109 S CA -0.639 57.670 58.200 0.182 0.000 0.897 109 S CB 1.975 65.175 63.200 0.001 0.000 1.094 109 S HN 0.933 nan 8.310 nan 0.000 0.473 110 F N -0.857 119.352 119.950 0.433 0.000 3.122 110 F HA 0.847 5.728 4.527 0.590 0.000 0.325 110 F C -1.602 174.456 175.800 0.429 0.000 1.162 110 F CA -1.128 57.106 58.000 0.390 0.000 0.876 110 F CB 0.830 39.997 39.000 0.278 0.000 1.429 110 F HN 0.892 nan 8.300 nan 0.000 0.484 111 K N -0.248 120.484 120.400 0.554 0.000 2.575 111 K HA 0.681 5.355 4.320 0.589 0.000 0.279 111 K C -2.335 174.468 176.600 0.339 0.000 0.969 111 K CA -0.766 55.712 56.287 0.317 0.000 0.868 111 K CB 2.937 35.433 32.500 -0.005 0.000 1.457 111 K HN 0.785 nan 8.250 nan 0.000 0.426 112 D N -0.438 120.131 120.400 0.283 0.000 2.846 112 D HA 0.188 5.181 4.640 0.589 0.000 0.273 112 D C 0.317 176.665 176.300 0.081 0.000 1.145 112 D CA -0.669 53.439 54.000 0.180 0.000 1.091 112 D CB 0.130 41.062 40.800 0.221 0.000 1.364 112 D HN 0.637 nan 8.370 nan 0.000 0.613 113 N N -0.783 117.951 118.700 0.057 0.000 2.061 113 N HA -0.156 4.937 4.740 0.589 0.000 0.193 113 N C 1.256 176.768 175.510 0.004 0.000 1.030 113 N CA 1.652 54.719 53.050 0.029 0.000 0.856 113 N CB -0.083 38.419 38.487 0.025 0.000 1.023 113 N HN 0.240 nan 8.380 nan 0.000 0.424 114 S N -0.357 115.341 115.700 -0.003 0.000 2.497 114 S HA 0.151 4.974 4.470 0.589 0.000 0.221 114 S C 0.263 174.767 174.600 -0.160 0.000 1.037 114 S CA -0.032 58.136 58.200 -0.052 0.000 0.920 114 S CB 0.295 63.480 63.200 -0.025 0.000 0.800 114 S HN 0.279 nan 8.310 nan 0.000 0.505 115 N N 0.604 119.176 118.700 -0.214 0.000 2.453 115 N HA 0.537 5.631 4.740 0.589 0.000 0.290 115 N C -1.273 173.813 175.510 -0.707 0.000 1.250 115 N CA -0.494 52.238 53.050 -0.531 0.000 0.815 115 N CB 1.252 39.250 38.487 -0.814 0.000 1.381 115 N HN 0.061 nan 8.380 nan 0.000 0.510 116 L N 0.925 121.578 121.223 -0.949 0.000 2.334 116 L HA 0.528 5.221 4.340 0.589 0.000 0.273 116 L C -1.217 175.074 176.870 -0.966 0.000 1.013 116 L CA -0.754 53.475 54.840 -1.019 0.000 0.816 116 L CB 0.912 42.217 42.059 -1.257 0.000 1.278 116 L HN 0.446 nan 8.230 nan 0.000 0.431 117 Y N 2.155 122.152 120.300 -0.505 0.000 2.421 117 Y HA 0.565 5.467 4.550 0.587 0.000 0.339 117 Y C -0.324 175.340 175.900 -0.393 0.000 0.996 117 Y CA -0.661 57.105 58.100 -0.556 0.000 1.046 117 Y CB 2.228 40.002 38.460 -1.144 0.000 1.226 117 Y HN 0.388 nan 8.280 nan 0.000 0.445 118 M N 4.157 123.701 119.600 -0.094 0.000 2.106 118 M HA 0.442 5.275 4.480 0.589 0.000 0.288 118 M C -1.518 174.737 176.300 -0.074 0.000 0.941 118 M CA -0.734 54.547 55.300 -0.031 0.000 0.934 118 M CB 1.701 34.334 32.600 0.055 0.000 1.551 118 M HN 0.311 nan 8.290 nan 0.000 0.437 119 V N 5.002 124.863 119.914 -0.088 0.000 2.383 119 V HA 0.517 4.990 4.120 0.589 0.000 0.275 119 V C 0.019 176.063 176.094 -0.084 0.000 1.036 119 V CA -0.095 62.136 62.300 -0.115 0.000 0.889 119 V CB 1.137 32.851 31.823 -0.181 0.000 0.985 119 V HN 0.891 nan 8.190 nan 0.000 0.459 120 M N 2.397 122.004 119.600 0.011 0.000 2.727 120 M HA 0.500 5.333 4.480 0.589 0.000 0.300 120 M C -0.170 176.300 176.300 0.284 0.000 1.246 120 M CA -0.736 54.609 55.300 0.075 0.000 0.835 120 M CB 2.020 34.659 32.600 0.064 0.000 1.755 120 M HN 0.516 nan 8.290 nan 0.000 0.473 121 E N 0.983 121.340 120.200 0.261 0.000 2.417 121 E HA -0.032 4.672 4.350 0.589 0.000 0.261 121 E C -1.554 175.214 176.600 0.279 0.000 1.000 121 E CA 0.043 56.629 56.400 0.311 0.000 0.919 121 E CB 0.548 30.351 29.700 0.171 0.000 0.955 121 E HN 0.388 nan 8.360 nan 0.000 0.455 122 Y N 4.555 124.937 120.300 0.136 0.000 2.402 122 Y HA 0.211 5.120 4.550 0.600 0.000 0.333 122 Y C -0.773 175.167 175.900 0.067 0.000 1.076 122 Y CA -0.675 57.475 58.100 0.083 0.000 1.299 122 Y CB 0.668 39.164 38.460 0.060 0.000 1.197 122 Y HN 0.210 nan 8.280 nan 0.000 0.517 123 V N 10.427 130.161 119.914 -0.301 0.000 2.259 123 V HA 0.269 4.742 4.120 0.589 0.000 0.267 123 V C -1.254 174.546 176.094 -0.489 0.000 1.051 123 V CA -0.458 61.664 62.300 -0.297 0.000 0.830 123 V CB 0.049 31.867 31.823 -0.009 0.000 1.080 123 V HN 0.876 nan 8.190 nan 0.000 0.467 124 P HA -0.163 nan 4.420 nan 0.000 0.217 124 P C 1.694 178.930 177.300 -0.106 0.000 1.148 124 P CA 1.936 64.737 63.100 -0.498 0.000 0.828 124 P CB 0.026 31.434 31.700 -0.486 0.000 0.783 125 G N -1.448 107.278 108.800 -0.123 0.000 2.479 125 G HA2 0.282 4.596 3.960 0.589 0.000 0.220 125 G HA3 0.282 4.596 3.960 0.589 0.000 0.220 125 G C 1.039 175.966 174.900 0.044 0.000 1.115 125 G CA 1.091 46.179 45.100 -0.020 0.000 0.757 125 G HN 0.947 nan 8.290 nan 0.000 0.560 126 G N -0.795 107.924 108.800 -0.136 0.000 2.757 126 G HA2 -0.137 4.177 3.960 0.589 0.000 0.638 126 G HA3 -0.137 4.177 3.960 0.589 0.000 0.638 126 G C -0.486 174.368 174.900 -0.077 0.000 1.344 126 G CA -0.291 44.508 45.100 -0.502 0.000 0.855 126 G HN 0.487 nan 8.290 nan 0.000 0.537 127 E N -0.390 119.733 120.200 -0.128 0.000 2.343 127 E HA 0.388 5.092 4.350 0.589 0.000 0.269 127 E C 1.684 178.391 176.600 0.177 0.000 1.047 127 E CA -0.165 56.286 56.400 0.085 0.000 0.874 127 E CB 1.171 30.949 29.700 0.130 0.000 1.033 127 E HN 0.563 nan 8.360 nan 0.000 0.409 128 M N 3.282 123.020 119.600 0.231 0.000 2.117 128 M HA -0.172 4.662 4.480 0.589 0.000 0.262 128 M C 1.790 178.222 176.300 0.220 0.000 1.065 128 M CA 1.541 57.008 55.300 0.279 0.000 1.114 128 M CB -0.106 32.572 32.600 0.131 0.000 1.361 128 M HN 0.729 nan 8.290 nan 0.000 0.408 129 F N 0.996 120.964 119.950 0.030 0.000 2.063 129 F HA -0.328 4.549 4.527 0.583 0.000 0.298 129 F C 2.160 177.919 175.800 -0.069 0.000 1.105 129 F CA 2.472 60.462 58.000 -0.016 0.000 1.215 129 F CB -0.820 38.179 39.000 -0.003 0.000 0.972 129 F HN 0.204 nan 8.300 nan 0.000 0.483 130 S N -0.271 115.350 115.700 -0.131 0.000 2.353 130 S HA -0.236 4.588 4.470 0.589 0.000 0.222 130 S C 1.849 176.220 174.600 -0.382 0.000 1.035 130 S CA 1.440 59.434 58.200 -0.343 0.000 1.025 130 S CB -0.776 62.217 63.200 -0.345 0.000 0.902 130 S HN 0.576 nan 8.310 nan 0.000 0.440 131 H N 0.507 119.550 119.070 -0.046 0.000 2.357 131 H HA 0.030 4.938 4.556 0.587 0.000 0.301 131 H C 2.279 177.548 175.328 -0.099 0.000 1.082 131 H CA 1.171 57.199 56.048 -0.034 0.000 1.342 131 H CB -0.743 29.050 29.762 0.052 0.000 1.389 131 H HN 0.226 nan 8.280 nan 0.000 0.511 132 L N 1.365 122.540 121.223 -0.079 0.000 1.989 132 L HA -0.156 4.537 4.340 0.589 0.000 0.211 132 L C 2.457 179.103 176.870 -0.374 0.000 1.071 132 L CA 1.539 56.122 54.840 -0.429 0.000 0.749 132 L CB -0.304 41.468 42.059 -0.478 0.000 0.890 132 L HN -0.036 nan 8.230 nan 0.000 0.431 133 R N -0.408 119.834 120.500 -0.431 0.000 2.081 133 R HA -0.130 4.564 4.340 0.589 0.000 0.235 133 R C 2.391 178.537 176.300 -0.257 0.000 1.131 133 R CA 1.540 57.397 56.100 -0.404 0.000 0.960 133 R CB -0.916 29.009 30.300 -0.625 0.000 0.856 133 R HN 0.454 nan 8.270 nan 0.000 0.436 134 R N 0.771 121.139 120.500 -0.220 0.000 2.073 134 R HA -0.035 4.659 4.340 0.589 0.000 0.234 134 R C 2.147 178.390 176.300 -0.096 0.000 1.134 134 R CA 1.451 57.472 56.100 -0.132 0.000 0.952 134 R CB -0.181 30.061 30.300 -0.097 0.000 0.850 134 R HN 0.170 nan 8.270 nan 0.000 0.433 135 I N -0.653 119.863 120.570 -0.090 0.000 2.761 135 I HA 0.075 4.599 4.170 0.589 0.000 0.261 135 I C 1.730 177.800 176.117 -0.079 0.000 1.198 135 I CA 0.757 62.023 61.300 -0.056 0.000 1.482 135 I CB 0.047 38.053 38.000 0.010 0.000 1.100 135 I HN 0.595 nan 8.210 nan 0.000 0.445 136 G N 2.113 110.833 108.800 -0.134 0.000 4.165 136 G HA2 -0.270 4.043 3.960 0.589 0.000 0.211 136 G HA3 -0.270 4.043 3.960 0.589 0.000 0.211 136 G C 0.490 175.295 174.900 -0.158 0.000 1.469 136 G CA 0.156 45.188 45.100 -0.114 0.000 0.964 136 G HN 0.531 nan 8.290 nan 0.000 0.613 137 R N -0.870 119.542 120.500 -0.146 0.000 2.680 137 R HA 0.688 5.381 4.340 0.589 0.000 0.269 137 R C -1.358 174.917 176.300 -0.041 0.000 1.026 137 R CA -0.997 54.995 56.100 -0.180 0.000 0.889 137 R CB 0.727 30.987 30.300 -0.067 0.000 1.241 137 R HN 0.265 nan 8.270 nan 0.000 0.463 138 F N 1.175 121.093 119.950 -0.053 0.000 2.379 138 F HA 0.379 5.259 4.527 0.588 0.000 0.332 138 F C 1.073 176.865 175.800 -0.013 0.000 1.096 138 F CA -0.956 57.003 58.000 -0.068 0.000 1.105 138 F CB 1.704 40.601 39.000 -0.171 0.000 1.189 138 F HN 0.725 nan 8.300 nan 0.000 0.515 139 S N 0.646 116.488 115.700 0.237 0.000 2.589 139 S HA 0.113 4.937 4.470 0.589 0.000 0.265 139 S C 0.929 175.612 174.600 0.138 0.000 1.342 139 S CA -0.542 57.728 58.200 0.115 0.000 1.005 139 S CB 0.671 63.908 63.200 0.062 0.000 0.909 139 S HN 0.693 nan 8.310 nan 0.000 0.555 140 E N 1.076 121.340 120.200 0.107 0.000 2.110 140 E HA -0.071 4.632 4.350 0.589 0.000 0.193 140 E C -0.832 175.834 176.600 0.109 0.000 0.988 140 E CA 1.130 57.653 56.400 0.205 0.000 0.804 140 E CB -1.121 28.736 29.700 0.260 0.000 0.745 140 E HN 0.588 nan 8.360 nan 0.000 0.458 141 P HA -0.135 nan 4.420 nan 0.000 0.221 141 P C 0.862 178.082 177.300 -0.133 0.000 1.150 141 P CA 1.139 64.143 63.100 -0.160 0.000 0.800 141 P CB 0.015 31.614 31.700 -0.169 0.000 0.787 142 H N -0.852 118.101 119.070 -0.194 0.000 2.372 142 H HA 0.052 4.957 4.556 0.582 0.000 0.301 142 H C 1.848 177.016 175.328 -0.266 0.000 1.065 142 H CA 0.918 56.762 56.048 -0.340 0.000 1.364 142 H CB 0.099 29.659 29.762 -0.337 0.000 1.406 142 H HN -0.012 nan 8.280 nan 0.000 0.521 143 A N 1.128 124.045 122.820 0.162 0.000 1.929 143 A HA -0.140 4.534 4.320 0.589 0.000 0.216 143 A C 2.324 180.089 177.584 0.302 0.000 1.176 143 A CA 1.229 53.462 52.037 0.326 0.000 0.628 143 A CB -0.520 18.706 19.000 0.378 0.000 0.816 143 A HN 0.444 nan 8.150 nan 0.000 0.444 144 R N -1.417 119.128 120.500 0.074 0.000 2.081 144 R HA -0.167 4.526 4.340 0.589 0.000 0.235 144 R C 1.942 178.173 176.300 -0.115 0.000 1.131 144 R CA 1.901 57.767 56.100 -0.390 0.000 0.960 144 R CB -0.499 29.094 30.300 -1.178 0.000 0.856 144 R HN 0.478 nan 8.270 nan 0.000 0.436 145 F N 0.496 120.271 119.950 -0.292 0.000 2.171 145 F HA -0.204 4.691 4.527 0.614 0.000 0.300 145 F C 1.220 176.902 175.800 -0.197 0.000 1.090 145 F CA 1.352 59.155 58.000 -0.328 0.000 1.293 145 F CB -0.175 38.517 39.000 -0.513 0.000 1.013 145 F HN 0.018 nan 8.300 nan 0.000 0.486 146 Y N 0.055 120.314 120.300 -0.069 0.000 2.314 146 Y HA 0.172 5.067 4.550 0.576 0.000 0.294 146 Y C 2.577 178.441 175.900 -0.061 0.000 1.119 146 Y CA 0.452 58.465 58.100 -0.146 0.000 1.179 146 Y CB -1.507 36.985 38.460 0.052 0.000 1.025 146 Y HN 0.122 nan 8.280 nan 0.000 0.541 147 A N 0.300 123.292 122.820 0.287 0.000 1.902 147 A HA -0.115 4.558 4.320 0.589 0.000 0.217 147 A C 2.500 180.295 177.584 0.352 0.000 1.181 147 A CA 1.907 54.171 52.037 0.378 0.000 0.623 147 A CB -1.202 18.170 19.000 0.621 0.000 0.818 147 A HN 0.365 nan 8.150 nan 0.000 0.443 148 A N -0.595 122.411 122.820 0.310 0.000 1.908 148 A HA -0.275 4.399 4.320 0.589 0.000 0.218 148 A C 2.119 179.848 177.584 0.241 0.000 1.181 148 A CA 1.859 54.061 52.037 0.276 0.000 0.627 148 A CB -0.664 18.238 19.000 -0.163 0.000 0.818 148 A HN 0.667 nan 8.150 nan 0.000 0.445 149 Q N -0.851 118.890 119.800 -0.098 0.000 2.124 149 Q HA -0.119 4.574 4.340 0.589 0.000 0.202 149 Q C 1.981 177.942 176.000 -0.065 0.000 0.977 149 Q CA 1.267 56.874 55.803 -0.325 0.000 0.850 149 Q CB -0.230 27.987 28.738 -0.867 0.000 0.901 149 Q HN 0.625 nan 8.270 nan 0.000 0.429 150 I N -0.116 120.409 120.570 -0.074 0.000 2.286 150 I HA -0.184 4.340 4.170 0.589 0.000 0.245 150 I C 2.282 178.265 176.117 -0.224 0.000 1.104 150 I CA 0.883 62.036 61.300 -0.245 0.000 1.397 150 I CB -0.969 36.862 38.000 -0.282 0.000 1.072 150 I HN 0.063 nan 8.210 nan 0.000 0.417 151 V N 1.368 121.341 119.914 0.098 0.000 2.282 151 V HA -0.286 4.187 4.120 0.589 0.000 0.249 151 V C 2.619 178.846 176.094 0.221 0.000 1.057 151 V CA 1.743 64.204 62.300 0.268 0.000 1.032 151 V CB -0.533 31.390 31.823 0.167 0.000 0.645 151 V HN 0.336 nan 8.190 nan 0.000 0.447 152 L N -0.652 120.716 121.223 0.242 0.000 2.093 152 L HA -0.142 4.551 4.340 0.589 0.000 0.208 152 L C 2.570 179.586 176.870 0.243 0.000 1.085 152 L CA 1.811 56.842 54.840 0.318 0.000 0.755 152 L CB -0.923 41.498 42.059 0.603 0.000 0.904 152 L HN 0.358 nan 8.230 nan 0.000 0.435 153 T N -0.385 114.317 114.554 0.247 0.000 2.821 153 T HA -0.112 4.592 4.350 0.589 0.000 0.267 153 T C 1.640 176.363 174.700 0.038 0.000 1.046 153 T CA 1.096 63.244 62.100 0.079 0.000 1.139 153 T CB -0.183 68.772 68.868 0.145 0.000 0.871 153 T HN 0.073 nan 8.240 nan 0.000 0.454 154 F N 1.488 121.314 119.950 -0.205 0.000 2.259 154 F HA 0.135 5.029 4.527 0.611 0.000 0.298 154 F C 2.423 177.905 175.800 -0.530 0.000 1.088 154 F CA 0.037 57.664 58.000 -0.622 0.000 1.358 154 F CB -0.832 37.582 39.000 -0.976 0.000 1.040 154 F HN 0.281 nan 8.300 nan 0.000 0.505 155 E N -0.668 119.587 120.200 0.092 0.000 2.072 155 E HA -0.268 4.436 4.350 0.589 0.000 0.191 155 E C 2.248 178.851 176.600 0.005 0.000 0.985 155 E CA 1.073 57.546 56.400 0.121 0.000 0.801 155 E CB -0.401 29.376 29.700 0.128 0.000 0.750 155 E HN 0.393 nan 8.360 nan 0.000 0.452 156 Y N 1.348 121.511 120.300 -0.228 0.000 2.070 156 Y HA -0.224 4.695 4.550 0.615 0.000 0.279 156 Y C 2.005 177.739 175.900 -0.276 0.000 1.134 156 Y CA 1.880 59.774 58.100 -0.344 0.000 1.113 156 Y CB -0.596 37.326 38.460 -0.897 0.000 0.981 156 Y HN -0.000 nan 8.280 nan 0.000 0.487 157 L N -0.425 120.617 121.223 -0.302 0.000 1.978 157 L HA -0.361 4.333 4.340 0.589 0.000 0.218 157 L C 2.627 179.338 176.870 -0.265 0.000 1.075 157 L CA 1.888 56.531 54.840 -0.328 0.000 0.767 157 L CB -1.034 40.952 42.059 -0.121 0.000 0.890 157 L HN 0.375 nan 8.230 nan 0.000 0.434 158 H N -0.518 118.426 119.070 -0.210 0.000 2.422 158 H HA -0.127 4.789 4.556 0.600 0.000 0.298 158 H C 2.596 177.804 175.328 -0.200 0.000 1.098 158 H CA 1.460 57.396 56.048 -0.185 0.000 1.315 158 H CB -0.655 29.055 29.762 -0.087 0.000 1.382 158 H HN 0.448 nan 8.280 nan 0.000 0.523 159 S N 0.297 115.934 115.700 -0.105 0.000 2.419 159 S HA -0.089 4.735 4.470 0.589 0.000 0.233 159 S C 1.648 176.082 174.600 -0.277 0.000 1.016 159 S CA 0.755 58.863 58.200 -0.154 0.000 0.974 159 S CB -0.300 62.811 63.200 -0.148 0.000 0.786 159 S HN 0.124 nan 8.310 nan 0.000 0.492 160 L N 1.838 122.789 121.223 -0.454 0.000 2.629 160 L HA 0.344 5.037 4.340 0.589 0.000 0.230 160 L C 0.311 176.886 176.870 -0.493 0.000 1.151 160 L CA 0.357 54.815 54.840 -0.637 0.000 0.924 160 L CB -0.804 40.541 42.059 -1.190 0.000 1.137 160 L HN 0.208 nan 8.230 nan 0.000 0.457 161 D N -1.357 118.864 120.400 -0.298 0.000 3.076 161 D HA -0.173 4.820 4.640 0.589 0.000 0.218 161 D C 0.049 176.224 176.300 -0.209 0.000 1.156 161 D CA 0.488 54.354 54.000 -0.222 0.000 0.921 161 D CB -0.572 40.100 40.800 -0.214 0.000 1.113 161 D HN 0.075 nan 8.370 nan 0.000 0.418 162 L N 0.980 122.074 121.223 -0.217 0.000 2.334 162 L HA 0.499 5.193 4.340 0.589 0.000 0.277 162 L C 0.756 177.612 176.870 -0.024 0.000 1.075 162 L CA -0.279 54.490 54.840 -0.119 0.000 0.804 162 L CB 1.174 43.161 42.059 -0.121 0.000 1.174 162 L HN -0.015 nan 8.230 nan 0.000 0.438 163 I N 2.585 123.140 120.570 -0.025 0.000 2.406 163 I HA 0.148 4.671 4.170 0.589 0.000 0.290 163 I C 0.134 176.240 176.117 -0.019 0.000 0.999 163 I CA -0.683 60.589 61.300 -0.046 0.000 1.124 163 I CB 1.790 39.738 38.000 -0.088 0.000 1.289 163 I HN 0.527 nan 8.210 nan 0.000 0.441 164 Y N 6.397 126.567 120.300 -0.217 0.000 2.153 164 Y HA -0.004 4.921 4.550 0.625 0.000 0.289 164 Y C 1.594 177.403 175.900 -0.151 0.000 1.119 164 Y CA 1.251 59.189 58.100 -0.271 0.000 1.116 164 Y CB 0.163 38.467 38.460 -0.260 0.000 1.004 164 Y HN 0.568 nan 8.280 nan 0.000 0.501 165 R N -0.532 119.808 120.500 -0.266 0.000 3.922 165 R HA -0.236 4.458 4.340 0.589 0.000 0.447 165 R C -0.537 175.618 176.300 -0.242 0.000 1.035 165 R CA 1.160 57.121 56.100 -0.232 0.000 1.289 165 R CB -2.062 28.151 30.300 -0.145 0.000 1.906 165 R HN 0.406 nan 8.270 nan 0.000 0.540 166 D N 0.126 120.187 120.400 -0.565 0.000 3.007 166 D HA 0.158 5.151 4.640 0.589 0.000 0.363 166 D C -0.853 175.351 176.300 -0.161 0.000 1.474 166 D CA -0.433 53.388 54.000 -0.299 0.000 0.767 166 D CB 0.422 41.083 40.800 -0.232 0.000 1.227 166 D HN 0.090 nan 8.370 nan 0.000 0.471 167 L N 2.091 123.390 121.223 0.126 0.000 2.455 167 L HA 0.339 5.032 4.340 0.589 0.000 0.272 167 L C -0.213 176.582 176.870 -0.124 0.000 1.174 167 L CA 0.866 55.911 54.840 0.342 0.000 0.869 167 L CB -0.045 42.345 42.059 0.551 0.000 1.130 167 L HN 0.235 nan 8.230 nan 0.000 0.474 168 K N 2.378 122.701 120.400 -0.129 0.000 2.703 168 K HA 0.303 4.976 4.320 0.589 0.000 0.285 168 K C -2.892 173.671 176.600 -0.063 0.000 1.014 168 K CA -1.259 54.794 56.287 -0.390 0.000 0.858 168 K CB 0.434 32.558 32.500 -0.626 0.000 1.467 168 K HN 0.082 nan 8.250 nan 0.000 0.383 169 P HA -0.193 nan 4.420 nan 0.000 0.217 169 P C 0.347 177.733 177.300 0.144 0.000 1.148 169 P CA 1.567 64.756 63.100 0.149 0.000 0.828 169 P CB 0.149 32.006 31.700 0.262 0.000 0.783 170 E N -1.200 119.025 120.200 0.043 0.000 2.265 170 E HA -0.115 4.589 4.350 0.589 0.000 0.196 170 E C 1.141 177.766 176.600 0.041 0.000 0.996 170 E CA 0.854 57.233 56.400 -0.035 0.000 0.832 170 E CB -0.606 28.967 29.700 -0.211 0.000 0.756 170 E HN 0.274 nan 8.360 nan 0.000 0.491 171 N N -0.201 118.538 118.700 0.065 0.000 2.270 171 N HA 0.114 5.208 4.740 0.589 0.000 0.198 171 N C -0.659 174.943 175.510 0.154 0.000 1.117 171 N CA 0.198 53.325 53.050 0.129 0.000 0.845 171 N CB 0.543 39.139 38.487 0.183 0.000 0.980 171 N HN 0.108 nan 8.380 nan 0.000 0.486 172 L N 1.271 122.568 121.223 0.123 0.000 2.298 172 L HA 0.486 5.179 4.340 0.589 0.000 0.284 172 L C -0.312 176.623 176.870 0.109 0.000 1.013 172 L CA -0.527 54.373 54.840 0.100 0.000 0.824 172 L CB 1.587 43.675 42.059 0.049 0.000 1.221 172 L HN -0.250 nan 8.230 nan 0.000 0.418 173 L N 3.953 125.248 121.223 0.120 0.000 2.344 173 L HA 0.548 5.242 4.340 0.589 0.000 0.272 173 L C -0.288 176.637 176.870 0.092 0.000 1.035 173 L CA -0.869 54.049 54.840 0.130 0.000 0.807 173 L CB 1.880 44.036 42.059 0.161 0.000 1.237 173 L HN 0.402 nan 8.230 nan 0.000 0.442 174 I N 1.329 121.954 120.570 0.093 0.000 2.330 174 I HA 0.203 4.726 4.170 0.589 0.000 0.289 174 I C -0.197 175.935 176.117 0.025 0.000 1.001 174 I CA -0.643 60.691 61.300 0.057 0.000 1.193 174 I CB 0.898 38.911 38.000 0.022 0.000 1.345 174 I HN 0.590 nan 8.210 nan 0.000 0.461 175 D N 5.054 125.482 120.400 0.047 0.000 2.447 175 D HA 0.070 5.064 4.640 0.589 0.000 0.265 175 D C 0.726 176.999 176.300 -0.046 0.000 1.250 175 D CA -0.329 53.668 54.000 -0.006 0.000 1.046 175 D CB 0.626 41.446 40.800 0.033 0.000 1.095 175 D HN 0.458 nan 8.370 nan 0.000 0.555 176 Q N -1.308 118.438 119.800 -0.090 0.000 2.291 176 Q HA -0.166 4.528 4.340 0.589 0.000 0.206 176 Q C 1.440 177.431 176.000 -0.014 0.000 0.976 176 Q CA 1.176 56.926 55.803 -0.089 0.000 0.875 176 Q CB -0.115 28.555 28.738 -0.114 0.000 0.927 176 Q HN 0.545 nan 8.270 nan 0.000 0.450 177 Q N -1.203 118.633 119.800 0.060 0.000 2.320 177 Q HA 0.120 4.813 4.340 0.589 0.000 0.201 177 Q C 0.740 176.839 176.000 0.166 0.000 0.910 177 Q CA 0.346 56.236 55.803 0.146 0.000 0.946 177 Q CB 0.889 29.779 28.738 0.253 0.000 1.062 177 Q HN 0.504 nan 8.270 nan 0.000 0.503 178 G N 0.364 109.199 108.800 0.059 0.000 2.159 178 G HA2 -0.305 4.008 3.960 0.589 0.000 0.256 178 G HA3 -0.305 4.008 3.960 0.589 0.000 0.256 178 G C -0.298 174.708 174.900 0.177 0.000 0.977 178 G CA -0.032 45.074 45.100 0.010 0.000 0.652 178 G HN 0.316 nan 8.290 nan 0.000 0.531 179 Y N 0.305 120.728 120.300 0.205 0.000 2.335 179 Y HA 0.614 5.482 4.550 0.530 0.000 0.323 179 Y C 1.264 177.225 175.900 0.103 0.000 1.224 179 Y CA -1.169 57.051 58.100 0.200 0.000 1.241 179 Y CB 0.656 39.216 38.460 0.166 0.000 1.235 179 Y HN 0.035 nan 8.280 nan 0.000 0.492 180 I N 2.533 123.185 120.570 0.136 0.000 2.581 180 I HA 0.140 4.663 4.170 0.589 0.000 0.288 180 I C -0.301 175.905 176.117 0.147 0.000 1.047 180 I CA -0.680 60.651 61.300 0.052 0.000 1.374 180 I CB 0.753 38.708 38.000 -0.075 0.000 1.423 180 I HN 0.488 nan 8.210 nan 0.000 0.549 181 Q N 4.499 124.380 119.800 0.135 0.000 2.303 181 Q HA 0.387 5.081 4.340 0.589 0.000 0.267 181 Q C -0.905 175.187 176.000 0.153 0.000 1.011 181 Q CA -0.662 55.241 55.803 0.166 0.000 0.740 181 Q CB 2.641 31.461 28.738 0.136 0.000 1.250 181 Q HN 0.341 nan 8.270 nan 0.000 0.458 182 V N 2.909 122.926 119.914 0.170 0.000 2.614 182 V HA 0.384 4.858 4.120 0.589 0.000 0.291 182 V C 0.780 177.029 176.094 0.259 0.000 1.049 182 V CA 0.147 62.550 62.300 0.170 0.000 1.038 182 V CB 1.018 32.893 31.823 0.087 0.000 0.980 182 V HN 0.915 nan 8.190 nan 0.000 0.481 183 T N 0.247 114.978 114.554 0.296 0.000 2.888 183 T HA 0.597 5.301 4.350 0.589 0.000 0.288 183 T C -0.563 174.404 174.700 0.446 0.000 1.063 183 T CA -0.610 61.688 62.100 0.331 0.000 1.010 183 T CB 1.718 70.722 68.868 0.227 0.000 1.214 183 T HN 0.655 nan 8.240 nan 0.000 0.533 184 D N -0.228 120.408 120.400 0.393 0.000 4.465 184 D HA -0.151 4.843 4.640 0.589 0.000 0.244 184 D C -0.996 175.560 176.300 0.427 0.000 1.062 184 D CA 0.180 54.363 54.000 0.305 0.000 1.227 184 D CB -1.050 39.821 40.800 0.118 0.000 0.829 184 D HN 0.533 nan 8.370 nan 0.000 0.402 185 F N 1.058 121.103 119.950 0.159 0.000 2.730 185 F HA 0.373 5.240 4.527 0.566 0.000 0.295 185 F C 2.128 177.965 175.800 0.062 0.000 1.143 185 F CA 0.195 58.309 58.000 0.190 0.000 1.367 185 F CB 0.489 39.627 39.000 0.231 0.000 0.970 185 F HN 0.384 nan 8.300 nan 0.000 0.514 186 G N -0.339 108.467 108.800 0.011 0.000 2.462 186 G HA2 -0.266 4.047 3.960 0.589 0.000 0.220 186 G HA3 -0.266 4.047 3.960 0.589 0.000 0.220 186 G C 1.189 175.971 174.900 -0.197 0.000 1.121 186 G CA 0.879 45.904 45.100 -0.126 0.000 0.758 186 G HN 0.284 nan 8.290 nan 0.000 0.559 187 F N 0.875 120.730 119.950 -0.158 0.000 2.682 187 F HA 0.591 5.471 4.527 0.590 0.000 0.308 187 F C 1.502 177.163 175.800 -0.232 0.000 1.093 187 F CA -1.282 56.526 58.000 -0.320 0.000 1.244 187 F CB -0.278 38.527 39.000 -0.325 0.000 1.052 187 F HN 0.150 nan 8.300 nan 0.000 0.573 188 A N 1.496 124.326 122.820 0.018 0.000 2.483 188 A HA 0.389 5.062 4.320 0.589 0.000 0.238 188 A C 0.378 178.050 177.584 0.145 0.000 1.070 188 A CA 0.194 52.262 52.037 0.052 0.000 0.770 188 A CB 0.171 19.263 19.000 0.153 0.000 1.008 188 A HN 0.336 nan 8.150 nan 0.000 0.497 189 K N 1.112 121.588 120.400 0.127 0.000 2.569 189 K HA 0.318 4.991 4.320 0.589 0.000 0.259 189 K C -1.009 175.641 176.600 0.084 0.000 0.932 189 K CA -0.546 55.833 56.287 0.154 0.000 0.833 189 K CB 1.306 33.879 32.500 0.123 0.000 1.340 189 K HN 0.760 nan 8.250 nan 0.000 0.429 190 R N 3.576 124.133 120.500 0.094 0.000 2.210 190 R HA 0.368 5.061 4.340 0.589 0.000 0.338 190 R C -1.238 175.047 176.300 -0.025 0.000 1.062 190 R CA -0.331 55.724 56.100 -0.075 0.000 0.902 190 R CB 0.615 30.694 30.300 -0.368 0.000 1.050 190 R HN 0.350 nan 8.270 nan 0.000 0.461 191 V N 4.336 124.211 119.914 -0.065 0.000 2.686 191 V HA 0.361 4.835 4.120 0.589 0.000 0.306 191 V C -0.653 175.386 176.094 -0.091 0.000 1.065 191 V CA -1.055 61.211 62.300 -0.057 0.000 0.894 191 V CB 2.132 33.907 31.823 -0.079 0.000 1.004 191 V HN 0.672 nan 8.190 nan 0.000 0.424 192 K N 2.928 123.287 120.400 -0.068 0.000 2.339 192 K HA 0.745 5.419 4.320 0.589 0.000 0.264 192 K C 0.342 176.899 176.600 -0.072 0.000 0.986 192 K CA 0.123 56.366 56.287 -0.073 0.000 0.866 192 K CB 1.786 34.257 32.500 -0.048 0.000 1.103 192 K HN 1.255 nan 8.250 nan 0.000 0.441 193 G N 2.171 110.908 108.800 -0.104 0.000 2.549 193 G HA2 -0.187 4.126 3.960 0.589 0.000 0.404 193 G HA3 -0.187 4.126 3.960 0.589 0.000 0.404 193 G C -1.019 173.742 174.900 -0.232 0.000 1.292 193 G CA -1.049 43.978 45.100 -0.121 0.000 0.935 193 G HN 0.556 nan 8.290 nan 0.000 0.512 194 R N -0.294 120.015 120.500 -0.319 0.000 2.594 194 R HA 0.551 5.244 4.340 0.589 0.000 0.272 194 R C 0.196 175.876 176.300 -1.032 0.000 1.074 194 R CA 0.591 56.276 56.100 -0.692 0.000 1.105 194 R CB 1.075 30.897 30.300 -0.797 0.000 1.008 194 R HN 0.628 nan 8.270 nan 0.000 0.472 195 T N 0.547 114.341 114.554 -1.267 0.000 2.901 195 T HA 0.410 5.113 4.350 0.589 0.000 0.293 195 T C -0.258 173.648 174.700 -1.322 0.000 1.084 195 T CA -0.609 60.898 62.100 -0.988 0.000 1.008 195 T CB 0.877 69.426 68.868 -0.531 0.000 1.170 195 T HN 0.668 nan 8.240 nan 0.000 0.509 196 W N 1.110 122.173 121.300 -0.396 0.000 2.555 196 W HA 0.145 5.159 4.660 0.591 0.000 0.324 196 W C 0.246 176.723 176.519 -0.069 0.000 0.973 196 W CA -0.454 56.736 57.345 -0.258 0.000 1.481 196 W CB -0.097 29.282 29.460 -0.135 0.000 1.064 196 W HN 0.527 nan 8.180 nan 0.000 0.543 197 T N 3.446 118.095 114.554 0.159 0.000 2.908 197 T HA 0.003 4.707 4.350 0.589 0.000 0.301 197 T C 0.054 174.845 174.700 0.151 0.000 1.019 197 T CA 0.389 62.587 62.100 0.164 0.000 1.152 197 T CB 1.382 70.364 68.868 0.190 0.000 0.966 197 T HN -0.099 nan 8.240 nan 0.000 0.540 198 L N 5.526 126.789 121.223 0.065 0.000 2.283 198 L HA 0.480 5.173 4.340 0.589 0.000 0.287 198 L C -0.037 176.741 176.870 -0.153 0.000 1.073 198 L CA -0.427 54.397 54.840 -0.027 0.000 0.822 198 L CB -0.487 41.554 42.059 -0.031 0.000 1.186 198 L HN 1.052 nan 8.230 nan 0.000 0.436 199 C N 2.002 121.119 119.300 -0.304 0.000 3.311 199 C HA 0.997 5.810 4.460 0.589 0.000 0.325 199 C C 0.069 174.770 174.990 -0.481 0.000 1.352 199 C CA 0.051 58.694 59.018 -0.625 0.000 1.308 199 C CB 0.923 27.763 27.740 -1.500 0.000 1.619 199 C HN 1.149 nan 8.230 nan 0.000 0.469 200 G N 0.700 109.328 108.800 -0.287 0.000 2.293 200 G HA2 0.462 4.775 3.960 0.589 0.000 0.282 200 G HA3 0.462 4.775 3.960 0.589 0.000 0.282 200 G C -1.011 173.977 174.900 0.146 0.000 1.299 200 G CA -0.012 45.100 45.100 0.020 0.000 1.018 200 G HN 1.344 nan 8.290 nan 0.000 0.478 201 T N 2.543 117.196 114.554 0.165 0.000 2.824 201 T HA 0.610 5.313 4.350 0.589 0.000 0.282 201 T C -1.405 173.461 174.700 0.276 0.000 0.993 201 T CA -0.575 61.647 62.100 0.202 0.000 0.967 201 T CB 2.310 71.279 68.868 0.168 0.000 0.960 201 T HN 0.294 nan 8.240 nan 0.000 0.441 202 P HA -0.230 nan 4.420 nan 0.000 0.216 202 P C 1.178 178.687 177.300 0.349 0.000 1.151 202 P CA 1.401 64.718 63.100 0.361 0.000 0.953 202 P CB 0.193 32.023 31.700 0.218 0.000 0.789 203 E N -2.749 117.644 120.200 0.322 0.000 2.333 203 E HA -0.185 4.518 4.350 0.589 0.000 0.200 203 E C 1.317 178.060 176.600 0.239 0.000 1.010 203 E CA 1.102 57.679 56.400 0.295 0.000 0.841 203 E CB -0.658 29.211 29.700 0.281 0.000 0.757 203 E HN 0.503 nan 8.360 nan 0.000 0.508 204 Y N -0.720 119.751 120.300 0.285 0.000 2.467 204 Y HA 0.248 5.154 4.550 0.594 0.000 0.250 204 Y C 0.219 176.304 175.900 0.308 0.000 1.155 204 Y CA -0.378 57.919 58.100 0.327 0.000 1.249 204 Y CB 0.425 39.037 38.460 0.253 0.000 1.146 204 Y HN -0.115 nan 8.280 nan 0.000 0.524 205 L N 1.239 122.622 121.223 0.266 0.000 2.462 205 L HA 0.209 4.903 4.340 0.589 0.000 0.272 205 L C 0.834 177.527 176.870 -0.294 0.000 1.166 205 L CA -0.495 54.337 54.840 -0.012 0.000 0.880 205 L CB 0.210 42.218 42.059 -0.086 0.000 1.142 205 L HN 0.117 nan 8.230 nan 0.000 0.473 206 A N 6.121 128.594 122.820 -0.577 0.000 2.406 206 A HA 0.263 4.936 4.320 0.589 0.000 0.243 206 A C -1.492 175.562 177.584 -0.883 0.000 1.082 206 A CA -0.995 50.322 52.037 -1.200 0.000 0.786 206 A CB -0.040 18.486 19.000 -0.789 0.000 1.029 206 A HN 0.614 nan 8.150 nan 0.000 0.495 207 P HA -0.140 nan 4.420 nan 0.000 0.216 207 P C 0.853 177.917 177.300 -0.392 0.000 1.150 207 P CA 1.598 64.354 63.100 -0.573 0.000 0.837 207 P CB 0.113 31.510 31.700 -0.504 0.000 0.786 208 E N -0.520 119.455 120.200 -0.375 0.000 2.097 208 E HA -0.184 4.520 4.350 0.589 0.000 0.196 208 E C 1.952 178.424 176.600 -0.213 0.000 1.000 208 E CA 1.169 57.431 56.400 -0.228 0.000 0.804 208 E CB -0.839 28.758 29.700 -0.173 0.000 0.740 208 E HN 0.280 nan 8.360 nan 0.000 0.454 209 I N 0.132 120.478 120.570 -0.374 0.000 2.163 209 I HA -0.195 4.329 4.170 0.589 0.000 0.240 209 I C 2.402 178.354 176.117 -0.274 0.000 1.081 209 I CA 0.591 61.678 61.300 -0.355 0.000 1.353 209 I CB -0.233 37.442 38.000 -0.542 0.000 1.054 209 I HN 0.129 nan 8.210 nan 0.000 0.407 210 I N 1.132 121.490 120.570 -0.353 0.000 2.335 210 I HA -0.243 4.281 4.170 0.589 0.000 0.251 210 I C 1.926 177.895 176.117 -0.248 0.000 1.129 210 I CA 1.844 62.911 61.300 -0.389 0.000 1.402 210 I CB -0.221 37.504 38.000 -0.458 0.000 1.069 210 I HN 0.115 nan 8.210 nan 0.000 0.424 211 L N 0.967 122.077 121.223 -0.188 0.000 2.591 211 L HA 0.121 4.815 4.340 0.589 0.000 0.228 211 L C 0.914 177.746 176.870 -0.062 0.000 1.133 211 L CA 0.566 55.337 54.840 -0.114 0.000 0.880 211 L CB -0.706 41.291 42.059 -0.104 0.000 1.033 211 L HN 0.507 nan 8.230 nan 0.000 0.450 212 S N 0.850 116.517 115.700 -0.056 0.000 3.447 212 S HA -0.255 4.569 4.470 0.589 0.000 0.371 212 S C 0.522 175.173 174.600 0.084 0.000 0.951 212 S CA 1.311 59.530 58.200 0.031 0.000 1.269 212 S CB -1.841 61.376 63.200 0.028 0.000 0.919 212 S HN 0.817 nan 8.310 nan 0.000 0.516 213 K N 0.576 121.014 120.400 0.065 0.000 2.726 213 K HA 0.534 5.207 4.320 0.589 0.000 0.209 213 K C 0.794 177.410 176.600 0.026 0.000 1.082 213 K CA -0.370 55.959 56.287 0.070 0.000 1.081 213 K CB 0.244 32.754 32.500 0.017 0.000 0.830 213 K HN 1.722 nan 8.250 nan 0.000 0.470 214 G N 1.708 110.456 108.800 -0.086 0.000 3.445 214 G HA2 -0.260 4.054 3.960 0.589 0.000 0.634 214 G HA3 -0.260 4.054 3.960 0.589 0.000 0.634 214 G C -0.750 173.883 174.900 -0.446 0.000 0.909 214 G CA 0.028 44.713 45.100 -0.692 0.000 0.740 214 G HN 0.572 nan 8.290 nan 0.000 0.441 215 Y N 0.757 120.746 120.300 -0.518 0.000 2.634 215 Y HA 0.861 5.763 4.550 0.588 0.000 0.340 215 Y C 0.004 175.695 175.900 -0.348 0.000 1.058 215 Y CA -1.059 56.834 58.100 -0.345 0.000 1.081 215 Y CB 1.139 39.437 38.460 -0.269 0.000 1.295 215 Y HN 0.831 nan 8.280 nan 0.000 0.487 216 N N -0.939 117.742 118.700 -0.031 0.000 3.369 216 N HA 0.313 5.407 4.740 0.589 0.000 0.362 216 N C 0.164 175.642 175.510 -0.054 0.000 1.523 216 N CA -0.871 52.109 53.050 -0.116 0.000 0.684 216 N CB 0.375 38.772 38.487 -0.149 0.000 1.796 216 N HN 0.476 nan 8.380 nan 0.000 0.641 217 K N -0.405 119.873 120.400 -0.202 0.000 2.218 217 K HA -0.099 4.575 4.320 0.589 0.000 0.205 217 K C 1.641 178.102 176.600 -0.233 0.000 1.046 217 K CA 1.363 57.403 56.287 -0.411 0.000 0.933 217 K CB -0.916 31.142 32.500 -0.737 0.000 0.728 217 K HN 0.644 nan 8.250 nan 0.000 0.454 218 A N 1.588 124.404 122.820 -0.007 0.000 2.084 218 A HA -0.147 4.526 4.320 0.589 0.000 0.221 218 A C 2.373 180.056 177.584 0.166 0.000 1.161 218 A CA 1.814 53.961 52.037 0.182 0.000 0.653 218 A CB -0.793 18.306 19.000 0.165 0.000 0.802 218 A HN 0.221 nan 8.150 nan 0.000 0.457 219 V N -2.683 117.240 119.914 0.016 0.000 2.667 219 V HA -0.151 4.322 4.120 0.589 0.000 0.252 219 V C 1.684 177.803 176.094 0.042 0.000 1.065 219 V CA 2.199 64.479 62.300 -0.034 0.000 1.083 219 V CB -0.651 31.000 31.823 -0.286 0.000 0.692 219 V HN 0.355 nan 8.190 nan 0.000 0.468 220 D N 0.083 120.415 120.400 -0.114 0.000 2.123 220 D HA -0.105 4.888 4.640 0.589 0.000 0.200 220 D C 1.837 178.142 176.300 0.007 0.000 0.976 220 D CA 1.732 55.562 54.000 -0.283 0.000 0.831 220 D CB -0.310 39.975 40.800 -0.858 0.000 0.974 220 D HN 0.706 nan 8.370 nan 0.000 0.469 221 W N 0.678 122.139 121.300 0.268 0.000 2.374 221 W HA -0.126 4.887 4.660 0.588 0.000 0.288 221 W C 2.372 179.117 176.519 0.376 0.000 1.218 221 W CA -0.082 57.484 57.345 0.368 0.000 1.245 221 W CB -0.344 29.301 29.460 0.308 0.000 1.126 221 W HN 0.120 nan 8.180 nan 0.000 0.545 222 W N 1.383 122.911 121.300 0.379 0.000 2.381 222 W HA -0.183 4.829 4.660 0.587 0.000 0.301 222 W C 2.004 178.702 176.519 0.298 0.000 1.205 222 W CA 2.233 59.747 57.345 0.282 0.000 1.285 222 W CB -0.919 28.642 29.460 0.169 0.000 1.133 222 W HN -0.095 nan 8.180 nan 0.000 0.521 223 A N 1.335 124.514 122.820 0.598 0.000 1.908 223 A HA -0.235 4.439 4.320 0.589 0.000 0.218 223 A C 2.022 179.922 177.584 0.526 0.000 1.181 223 A CA 1.912 54.306 52.037 0.595 0.000 0.627 223 A CB -1.240 18.094 19.000 0.555 0.000 0.818 223 A HN 0.356 nan 8.150 nan 0.000 0.445 224 L N 0.173 121.723 121.223 0.546 0.000 2.131 224 L HA -0.036 4.658 4.340 0.589 0.000 0.210 224 L C 2.251 179.327 176.870 0.343 0.000 1.092 224 L CA 2.275 57.416 54.840 0.501 0.000 0.759 224 L CB -0.935 41.517 42.059 0.656 0.000 0.903 224 L HN 0.271 nan 8.230 nan 0.000 0.435 225 G N -1.239 107.695 108.800 0.223 0.000 2.408 225 G HA2 -0.142 4.172 3.960 0.589 0.000 0.217 225 G HA3 -0.142 4.172 3.960 0.589 0.000 0.217 225 G C 1.456 176.342 174.900 -0.024 0.000 1.150 225 G CA 0.908 46.030 45.100 0.037 0.000 0.776 225 G HN 0.333 nan 8.290 nan 0.000 0.542 226 V N 0.689 120.554 119.914 -0.080 0.000 2.358 226 V HA -0.102 4.372 4.120 0.589 0.000 0.246 226 V C 2.636 178.752 176.094 0.036 0.000 1.047 226 V CA 1.493 63.676 62.300 -0.196 0.000 1.035 226 V CB -0.483 31.031 31.823 -0.515 0.000 0.658 226 V HN 0.345 nan 8.190 nan 0.000 0.452 227 L N 0.231 121.651 121.223 0.327 0.000 1.970 227 L HA -0.180 4.513 4.340 0.589 0.000 0.212 227 L C 2.246 179.280 176.870 0.275 0.000 1.071 227 L CA 2.055 57.154 54.840 0.431 0.000 0.751 227 L CB -0.518 41.806 42.059 0.441 0.000 0.889 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 I N -1.668 119.034 120.570 0.221 0.000 2.194 228 I HA -0.369 4.155 4.170 0.589 0.000 0.246 228 I C 2.415 178.557 176.117 0.042 0.000 1.093 228 I CA 1.824 63.197 61.300 0.122 0.000 1.355 228 I CB -0.592 37.420 38.000 0.021 0.000 1.046 228 I HN 0.378 nan 8.210 nan 0.000 0.413 229 Y N 1.564 121.834 120.300 -0.049 0.000 2.145 229 Y HA -0.293 4.609 4.550 0.587 0.000 0.286 229 Y C 2.587 178.504 175.900 0.030 0.000 1.145 229 Y CA 2.046 60.159 58.100 0.021 0.000 1.148 229 Y CB -0.354 38.112 38.460 0.009 0.000 0.981 229 Y HN 0.169 nan 8.280 nan 0.000 0.507 230 E N -0.492 119.904 120.200 0.328 0.000 2.110 230 E HA -0.221 4.483 4.350 0.589 0.000 0.193 230 E C 2.201 178.836 176.600 0.059 0.000 0.988 230 E CA 1.443 57.962 56.400 0.198 0.000 0.804 230 E CB -0.179 29.647 29.700 0.210 0.000 0.745 230 E HN 0.524 nan 8.360 nan 0.000 0.458 231 M N -0.223 119.425 119.600 0.080 0.000 2.159 231 M HA -0.133 4.701 4.480 0.589 0.000 0.263 231 M C 2.330 178.625 176.300 -0.010 0.000 1.063 231 M CA 1.451 56.762 55.300 0.018 0.000 1.110 231 M CB -0.050 32.706 32.600 0.261 0.000 1.374 231 M HN 0.194 nan 8.290 nan 0.000 0.411 232 A N -0.359 122.460 122.820 -0.001 0.000 1.943 232 A HA 0.226 4.900 4.320 0.589 0.000 0.213 232 A C 2.243 179.936 177.584 0.182 0.000 1.181 232 A CA 1.262 53.286 52.037 -0.022 0.000 0.653 232 A CB -0.535 18.198 19.000 -0.445 0.000 0.833 232 A HN 0.438 nan 8.150 nan 0.000 0.451 233 A N -2.025 120.870 122.820 0.124 0.000 1.935 233 A HA 0.401 5.075 4.320 0.589 0.000 0.214 233 A C 1.985 179.443 177.584 -0.210 0.000 1.178 233 A CA 1.639 53.595 52.037 -0.135 0.000 0.640 233 A CB -0.585 17.891 19.000 -0.873 0.000 0.825 233 A HN 1.768 nan 8.150 nan 0.000 0.447 234 G N -2.776 105.926 108.800 -0.163 0.000 2.218 234 G HA2 -0.193 4.120 3.960 0.589 0.000 0.216 234 G HA3 -0.193 4.120 3.960 0.589 0.000 0.216 234 G C 0.099 175.030 174.900 0.051 0.000 0.994 234 G CA 0.407 45.471 45.100 -0.060 0.000 0.637 234 G HN 1.442 nan 8.290 nan 0.000 0.505 235 Y N -1.711 118.640 120.300 0.085 0.000 2.588 235 Y HA 0.800 5.705 4.550 0.591 0.000 0.343 235 Y C -3.022 173.004 175.900 0.209 0.000 1.065 235 Y CA -3.362 54.771 58.100 0.055 0.000 1.038 235 Y CB 0.437 38.877 38.460 -0.033 0.000 1.297 235 Y HN 0.025 nan 8.280 nan 0.000 0.467 236 P HA 0.128 nan 4.420 nan 0.000 0.271 236 P C -1.997 175.244 177.300 -0.097 0.000 1.218 236 P CA -1.281 61.880 63.100 0.101 0.000 0.780 236 P CB 0.710 32.513 31.700 0.172 0.000 0.901 237 P HA -0.017 nan 4.420 nan 0.000 0.233 237 P C -0.536 176.087 177.300 -1.127 0.000 1.167 237 P CA 1.249 63.440 63.100 -1.514 0.000 0.770 237 P CB 0.151 30.549 31.700 -2.170 0.000 0.837 238 F N 1.287 121.152 119.950 -0.142 0.000 2.659 238 F HA 0.419 5.299 4.527 0.588 0.000 0.342 238 F C -0.168 175.664 175.800 0.054 0.000 1.168 238 F CA -1.355 56.589 58.000 -0.093 0.000 1.003 238 F CB 0.851 39.826 39.000 -0.042 0.000 1.267 238 F HN -0.220 nan 8.300 nan 0.000 0.463 239 F N 0.742 120.753 119.950 0.101 0.000 2.626 239 F HA 1.025 5.905 4.527 0.589 0.000 0.311 239 F C -0.898 174.917 175.800 0.026 0.000 1.088 239 F CA -1.680 56.358 58.000 0.064 0.000 0.949 239 F CB 1.682 40.719 39.000 0.062 0.000 1.322 239 F HN 0.674 nan 8.300 nan 0.000 0.461 240 A N 1.376 124.358 122.820 0.270 0.000 2.549 240 A HA 0.380 5.053 4.320 0.589 0.000 0.291 240 A C -0.471 177.181 177.584 0.114 0.000 1.034 240 A CA -0.539 51.577 52.037 0.132 0.000 0.655 240 A CB 0.345 19.336 19.000 -0.015 0.000 1.299 240 A HN 0.752 nan 8.150 nan 0.000 0.427 241 D N 0.404 120.848 120.400 0.074 0.000 2.178 241 D HA -0.076 4.918 4.640 0.589 0.000 0.201 241 D C 0.680 176.988 176.300 0.014 0.000 0.980 241 D CA 2.015 56.044 54.000 0.048 0.000 0.842 241 D CB 0.211 41.033 40.800 0.037 0.000 0.948 241 D HN 0.679 nan 8.370 nan 0.000 0.472 242 Q N -0.569 119.219 119.800 -0.021 0.000 2.353 242 Q HA 0.347 5.040 4.340 0.589 0.000 0.268 242 Q C -2.615 173.299 176.000 -0.144 0.000 1.045 242 Q CA -1.881 53.890 55.803 -0.053 0.000 0.811 242 Q CB 2.610 31.325 28.738 -0.039 0.000 1.305 242 Q HN -0.303 nan 8.270 nan 0.000 0.447 243 P HA -0.300 nan 4.420 nan 0.000 0.219 243 P C 1.520 178.291 177.300 -0.881 0.000 1.161 243 P CA 2.348 65.123 63.100 -0.542 0.000 0.909 243 P CB -0.190 31.327 31.700 -0.304 0.000 0.793 244 I N -2.119 118.214 120.570 -0.395 0.000 2.145 244 I HA -0.375 4.148 4.170 0.589 0.000 0.244 244 I C 2.051 178.062 176.117 -0.176 0.000 1.075 244 I CA 1.962 63.161 61.300 -0.168 0.000 1.332 244 I CB -1.333 36.657 38.000 -0.016 0.000 1.033 244 I HN 0.010 nan 8.210 nan 0.000 0.410 245 Q N 1.193 120.895 119.800 -0.162 0.000 2.096 245 Q HA -0.145 4.549 4.340 0.589 0.000 0.204 245 Q C 2.453 178.374 176.000 -0.132 0.000 0.982 245 Q CA 2.176 57.912 55.803 -0.111 0.000 0.850 245 Q CB -0.288 28.400 28.738 -0.084 0.000 0.901 245 Q HN 0.662 nan 8.270 nan 0.000 0.422 246 I N -0.244 120.194 120.570 -0.220 0.000 2.226 246 I HA -0.268 4.256 4.170 0.589 0.000 0.245 246 I C 1.759 177.812 176.117 -0.106 0.000 1.100 246 I CA 1.082 62.287 61.300 -0.159 0.000 1.374 246 I CB -0.361 37.531 38.000 -0.180 0.000 1.057 246 I HN 0.202 nan 8.210 nan 0.000 0.413 247 Y N 1.175 121.443 120.300 -0.055 0.000 2.293 247 Y HA -0.157 4.745 4.550 0.588 0.000 0.291 247 Y C 2.472 178.293 175.900 -0.131 0.000 1.137 247 Y CA 0.545 58.581 58.100 -0.106 0.000 1.202 247 Y CB -1.046 37.365 38.460 -0.082 0.000 0.990 247 Y HN 0.234 nan 8.280 nan 0.000 0.537 248 E N 0.299 120.520 120.200 0.036 0.000 2.153 248 E HA -0.191 4.513 4.350 0.589 0.000 0.194 248 E C 1.922 178.488 176.600 -0.057 0.000 0.988 248 E CA 1.208 57.600 56.400 -0.013 0.000 0.811 248 E CB -0.079 29.610 29.700 -0.018 0.000 0.746 248 E HN 0.492 nan 8.360 nan 0.000 0.466 249 K N 0.391 120.745 120.400 -0.077 0.000 2.031 249 K HA -0.048 4.626 4.320 0.589 0.000 0.205 249 K C 2.110 178.517 176.600 -0.323 0.000 1.049 249 K CA 0.844 57.080 56.287 -0.085 0.000 0.939 249 K CB -0.045 32.478 32.500 0.038 0.000 0.717 249 K HN 0.053 nan 8.250 nan 0.000 0.438 250 I N 1.277 121.506 120.570 -0.569 0.000 2.208 250 I HA -0.257 4.267 4.170 0.589 0.000 0.245 250 I C 2.142 178.030 176.117 -0.381 0.000 1.097 250 I CA 1.230 62.028 61.300 -0.837 0.000 1.363 250 I CB -0.326 37.375 38.000 -0.498 0.000 1.051 250 I HN 0.053 nan 8.210 nan 0.000 0.413 251 V N -2.179 117.596 119.914 -0.232 0.000 3.541 251 V HA 0.004 4.477 4.120 0.589 0.000 0.267 251 V C 2.271 178.318 176.094 -0.078 0.000 1.213 251 V CA 1.035 63.244 62.300 -0.151 0.000 1.149 251 V CB -0.505 31.243 31.823 -0.125 0.000 0.822 251 V HN 0.472 nan 8.190 nan 0.000 0.462 252 S N 0.817 116.477 115.700 -0.066 0.000 2.423 252 S HA 0.169 4.992 4.470 0.589 0.000 0.231 252 S C 1.893 176.503 174.600 0.015 0.000 1.014 252 S CA 1.018 59.206 58.200 -0.020 0.000 0.965 252 S CB -0.614 62.579 63.200 -0.011 0.000 0.785 252 S HN 1.930 nan 8.310 nan 0.000 0.495 253 G N 0.840 109.669 108.800 0.049 0.000 2.160 253 G HA2 -0.230 4.084 3.960 0.589 0.000 0.244 253 G HA3 -0.230 4.084 3.960 0.589 0.000 0.244 253 G C -0.216 174.737 174.900 0.088 0.000 1.022 253 G CA 0.272 45.428 45.100 0.093 0.000 0.741 253 G HN 0.607 nan 8.290 nan 0.000 0.508 254 K N -0.273 120.186 120.400 0.100 0.000 2.426 254 K HA 0.661 5.334 4.320 0.589 0.000 0.254 254 K C -0.596 176.047 176.600 0.072 0.000 0.936 254 K CA -0.742 55.577 56.287 0.054 0.000 0.801 254 K CB 2.918 35.429 32.500 0.018 0.000 1.139 254 K HN 0.097 nan 8.250 nan 0.000 0.424 255 V N 2.947 122.804 119.914 -0.095 0.000 2.841 255 V HA 0.519 4.992 4.120 0.589 0.000 0.310 255 V C -0.685 175.076 176.094 -0.556 0.000 1.090 255 V CA -1.134 60.971 62.300 -0.326 0.000 0.930 255 V CB 2.153 33.732 31.823 -0.407 0.000 1.014 255 V HN 0.658 nan 8.190 nan 0.000 0.425 256 R N 2.095 122.253 120.500 -0.571 0.000 2.637 256 R HA 0.683 5.376 4.340 0.589 0.000 0.291 256 R C -1.680 174.286 176.300 -0.556 0.000 0.963 256 R CA -0.496 55.302 56.100 -0.504 0.000 0.901 256 R CB 1.999 32.158 30.300 -0.235 0.000 1.160 256 R HN 0.548 nan 8.270 nan 0.000 0.457 257 F N 1.823 121.686 119.950 -0.145 0.000 2.482 257 F HA 0.440 5.320 4.527 0.589 0.000 0.331 257 F C -1.645 173.772 175.800 -0.639 0.000 1.115 257 F CA -2.697 55.027 58.000 -0.460 0.000 0.955 257 F CB 0.943 39.754 39.000 -0.315 0.000 1.136 257 F HN 0.218 nan 8.300 nan 0.000 0.452 258 P HA 0.005 nan 4.420 nan 0.000 0.269 258 P C 0.713 177.676 177.300 -0.562 0.000 1.211 258 P CA 0.206 62.859 63.100 -0.745 0.000 0.781 258 P CB 0.560 31.522 31.700 -1.229 0.000 0.877 259 S N 0.483 116.005 115.700 -0.297 0.000 2.442 259 S HA -0.224 4.600 4.470 0.589 0.000 0.236 259 S C 1.462 176.035 174.600 -0.045 0.000 1.007 259 S CA 1.473 59.603 58.200 -0.118 0.000 0.965 259 S CB -1.291 61.890 63.200 -0.032 0.000 0.773 259 S HN 0.694 nan 8.310 nan 0.000 0.504 260 H N -0.847 118.235 119.070 0.020 0.000 2.535 260 H HA 0.356 5.265 4.556 0.588 0.000 0.273 260 H C 0.010 175.447 175.328 0.182 0.000 0.983 260 H CA -0.520 55.581 56.048 0.087 0.000 1.238 260 H CB -0.707 29.107 29.762 0.086 0.000 1.412 260 H HN 0.265 nan 8.280 nan 0.000 0.562 261 F N 3.331 123.171 119.950 -0.184 0.000 2.602 261 F HA 0.060 4.942 4.527 0.592 0.000 0.385 261 F C 1.198 176.907 175.800 -0.152 0.000 1.063 261 F CA -0.443 57.441 58.000 -0.193 0.000 1.233 261 F CB 0.021 38.797 39.000 -0.374 0.000 1.067 261 F HN 0.344 nan 8.300 nan 0.000 0.564 262 S N 1.681 117.372 115.700 -0.015 0.000 2.580 262 S HA 0.032 4.856 4.470 0.589 0.000 0.261 262 S C 1.360 175.915 174.600 -0.076 0.000 1.366 262 S CA -0.123 58.065 58.200 -0.020 0.000 0.996 262 S CB 0.620 63.824 63.200 0.008 0.000 0.902 262 S HN 0.677 nan 8.310 nan 0.000 0.566 263 S N 0.321 116.000 115.700 -0.036 0.000 2.387 263 S HA -0.115 4.709 4.470 0.589 0.000 0.226 263 S C 1.147 175.707 174.600 -0.067 0.000 1.026 263 S CA 1.021 59.193 58.200 -0.047 0.000 0.972 263 S CB -0.797 62.398 63.200 -0.009 0.000 0.814 263 S HN 0.763 nan 8.310 nan 0.000 0.477 264 D N 1.585 121.975 120.400 -0.017 0.000 2.117 264 D HA -0.004 4.989 4.640 0.589 0.000 0.198 264 D C 1.921 178.160 176.300 -0.101 0.000 0.982 264 D CA 0.776 54.815 54.000 0.066 0.000 0.828 264 D CB -0.511 40.405 40.800 0.194 0.000 0.967 264 D HN 0.344 nan 8.370 nan 0.000 0.464 265 L N 1.502 122.482 121.223 -0.405 0.000 2.046 265 L HA -0.157 4.537 4.340 0.589 0.000 0.208 265 L C 1.895 178.322 176.870 -0.737 0.000 1.077 265 L CA 1.785 56.080 54.840 -0.909 0.000 0.747 265 L CB -0.364 41.023 42.059 -1.121 0.000 0.896 265 L HN -0.143 nan 8.230 nan 0.000 0.432 266 K N -0.671 119.372 120.400 -0.594 0.000 2.057 266 K HA -0.217 4.456 4.320 0.589 0.000 0.207 266 K C 1.889 178.164 176.600 -0.543 0.000 1.049 266 K CA 1.666 57.452 56.287 -0.835 0.000 0.931 266 K CB -0.317 31.851 32.500 -0.553 0.000 0.714 266 K HN 0.417 nan 8.250 nan 0.000 0.440 267 D N 1.096 121.335 120.400 -0.269 0.000 2.117 267 D HA -0.146 4.848 4.640 0.589 0.000 0.197 267 D C 1.834 178.015 176.300 -0.198 0.000 0.987 267 D CA 0.690 54.623 54.000 -0.112 0.000 0.829 267 D CB 0.043 40.881 40.800 0.064 0.000 0.961 267 D HN 0.038 nan 8.370 nan 0.000 0.460 268 L N -0.255 120.749 121.223 -0.364 0.000 2.012 268 L HA -0.179 4.514 4.340 0.589 0.000 0.210 268 L C 2.029 178.639 176.870 -0.433 0.000 1.073 268 L CA 1.083 55.508 54.840 -0.690 0.000 0.748 268 L CB -0.230 41.379 42.059 -0.749 0.000 0.891 268 L HN 0.178 nan 8.230 nan 0.000 0.431 269 L N -0.319 120.674 121.223 -0.382 0.000 2.201 269 L HA -0.155 4.538 4.340 0.589 0.000 0.212 269 L C 2.653 179.483 176.870 -0.066 0.000 1.105 269 L CA 1.450 56.169 54.840 -0.202 0.000 0.775 269 L CB -0.731 41.240 42.059 -0.147 0.000 0.913 269 L HN 0.167 nan 8.230 nan 0.000 0.440 270 R N -0.419 120.041 120.500 -0.068 0.000 2.081 270 R HA -0.158 4.536 4.340 0.589 0.000 0.235 270 R C 1.970 178.232 176.300 -0.062 0.000 1.131 270 R CA 1.744 57.867 56.100 0.038 0.000 0.960 270 R CB -0.539 29.778 30.300 0.028 0.000 0.856 270 R HN 0.422 nan 8.270 nan 0.000 0.436 271 N N 0.079 118.635 118.700 -0.241 0.000 2.216 271 N HA -0.094 5.000 4.740 0.589 0.000 0.183 271 N C 1.349 176.769 175.510 -0.150 0.000 1.017 271 N CA 0.605 53.439 53.050 -0.360 0.000 0.861 271 N CB -0.031 37.764 38.487 -1.153 0.000 0.986 271 N HN 0.003 nan 8.380 nan 0.000 0.428 272 L N 0.375 121.524 121.223 -0.123 0.000 2.072 272 L HA 0.106 4.800 4.340 0.589 0.000 0.205 272 L C 0.651 177.520 176.870 -0.001 0.000 1.079 272 L CA 1.284 56.142 54.840 0.029 0.000 0.752 272 L CB -0.470 41.603 42.059 0.025 0.000 0.906 272 L HN 0.201 nan 8.230 nan 0.000 0.436 273 L N 0.465 121.590 121.223 -0.163 0.000 2.934 273 L HA 0.176 4.869 4.340 0.589 0.000 0.233 273 L C 0.006 176.927 176.870 0.085 0.000 1.358 273 L CA -0.262 54.293 54.840 -0.475 0.000 1.233 273 L CB -0.366 41.389 42.059 -0.506 0.000 1.594 273 L HN 0.184 nan 8.230 nan 0.000 0.439 274 Q N 0.164 120.152 119.800 0.314 0.000 2.390 274 Q HA 0.159 4.853 4.340 0.589 0.000 0.249 274 Q C 0.637 176.892 176.000 0.425 0.000 0.996 274 Q CA -0.147 55.846 55.803 0.316 0.000 0.899 274 Q CB 1.539 30.400 28.738 0.206 0.000 1.216 274 Q HN 0.237 nan 8.270 nan 0.000 0.465 275 V N 2.620 122.759 119.914 0.376 0.000 2.660 275 V HA -0.153 4.321 4.120 0.589 0.000 0.257 275 V C 0.796 176.943 176.094 0.088 0.000 1.088 275 V CA 1.880 64.283 62.300 0.172 0.000 1.106 275 V CB -0.443 31.434 31.823 0.090 0.000 0.686 275 V HN 0.793 nan 8.190 nan 0.000 0.481 276 D N 2.018 122.491 120.400 0.121 0.000 2.517 276 D HA 0.056 5.050 4.640 0.589 0.000 0.220 276 D C 1.304 177.668 176.300 0.107 0.000 1.158 276 D CA -0.434 53.618 54.000 0.088 0.000 0.992 276 D CB 0.635 41.487 40.800 0.085 0.000 1.058 276 D HN 0.247 nan 8.370 nan 0.000 0.516 277 L N 2.682 123.955 121.223 0.084 0.000 2.651 277 L HA -0.040 4.654 4.340 0.589 0.000 0.236 277 L C 0.879 177.804 176.870 0.092 0.000 1.173 277 L CA 1.141 56.040 54.840 0.099 0.000 0.843 277 L CB -2.483 39.608 42.059 0.053 0.000 0.964 277 L HN 0.316 nan 8.230 nan 0.000 0.454 278 T N -4.271 110.332 114.554 0.081 0.000 3.215 278 T HA 0.353 5.057 4.350 0.589 0.000 0.271 278 T C 0.934 175.687 174.700 0.088 0.000 1.012 278 T CA -0.319 61.824 62.100 0.070 0.000 0.899 278 T CB 0.162 69.059 68.868 0.048 0.000 1.089 278 T HN 0.496 nan 8.240 nan 0.000 0.552 279 K N 0.004 120.477 120.400 0.122 0.000 2.613 279 K HA 0.214 4.887 4.320 0.589 0.000 0.209 279 K C 0.458 177.190 176.600 0.220 0.000 1.556 279 K CA -0.464 55.914 56.287 0.152 0.000 1.017 279 K CB 0.966 33.542 32.500 0.127 0.000 1.291 279 K HN 0.110 nan 8.250 nan 0.000 0.629 280 R N 1.904 122.534 120.500 0.216 0.000 2.370 280 R HA 0.090 4.784 4.340 0.589 0.000 0.309 280 R C -0.600 175.899 176.300 0.331 0.000 1.059 280 R CA -0.308 55.953 56.100 0.268 0.000 0.981 280 R CB 0.111 30.584 30.300 0.288 0.000 0.972 280 R HN -0.235 nan 8.270 nan 0.000 0.437 281 F N 3.259 123.240 119.950 0.052 0.000 2.647 281 F HA -0.005 4.874 4.527 0.587 0.000 0.363 281 F C 1.828 177.530 175.800 -0.164 0.000 1.130 281 F CA 1.864 59.839 58.000 -0.042 0.000 1.351 281 F CB 0.404 39.377 39.000 -0.045 0.000 1.026 281 F HN 0.906 nan 8.300 nan 0.000 0.607 282 G N 2.362 111.006 108.800 -0.259 0.000 2.420 282 G HA2 -0.379 3.935 3.960 0.589 0.000 0.221 282 G HA3 -0.379 3.935 3.960 0.589 0.000 0.221 282 G C 0.989 175.820 174.900 -0.116 0.000 1.117 282 G CA 0.367 45.077 45.100 -0.651 0.000 0.657 282 G HN 0.682 nan 8.290 nan 0.000 0.512 283 N N 0.818 119.561 118.700 0.071 0.000 2.268 283 N HA 0.395 5.489 4.740 0.589 0.000 0.204 283 N C 0.857 176.397 175.510 0.051 0.000 1.124 283 N CA -0.026 53.095 53.050 0.118 0.000 0.838 283 N CB -0.110 38.475 38.487 0.164 0.000 0.994 283 N HN 0.564 nan 8.380 nan 0.000 0.489 284 L N 0.410 121.631 121.223 -0.004 0.000 2.472 284 L HA 0.250 4.944 4.340 0.589 0.000 0.256 284 L C 1.826 178.667 176.870 -0.048 0.000 1.111 284 L CA -0.845 53.981 54.840 -0.024 0.000 0.800 284 L CB 0.489 42.510 42.059 -0.064 0.000 1.286 284 L HN 0.093 nan 8.230 nan 0.000 0.479 285 K N 0.307 120.680 120.400 -0.044 0.000 2.103 285 K HA -0.176 4.498 4.320 0.589 0.000 0.207 285 K C 0.863 177.423 176.600 -0.066 0.000 1.048 285 K CA 1.746 58.008 56.287 -0.043 0.000 0.930 285 K CB -0.702 31.779 32.500 -0.032 0.000 0.716 285 K HN 0.523 nan 8.250 nan 0.000 0.444 286 N N 1.471 120.106 118.700 -0.108 0.000 2.461 286 N HA 0.032 5.125 4.740 0.589 0.000 0.188 286 N C 1.116 176.536 175.510 -0.151 0.000 1.134 286 N CA 0.864 53.835 53.050 -0.131 0.000 0.878 286 N CB 0.182 38.566 38.487 -0.172 0.000 0.972 286 N HN 0.523 nan 8.380 nan 0.000 0.456 287 G N 1.327 110.045 108.800 -0.137 0.000 2.594 287 G HA2 -0.383 3.931 3.960 0.589 0.000 0.297 287 G HA3 -0.383 3.931 3.960 0.589 0.000 0.297 287 G C 0.970 175.727 174.900 -0.239 0.000 1.273 287 G CA 0.394 45.418 45.100 -0.126 0.000 0.974 287 G HN 0.204 nan 8.290 nan 0.000 0.552 288 V N 1.481 121.276 119.914 -0.199 0.000 2.688 288 V HA -0.147 4.327 4.120 0.589 0.000 0.256 288 V C 2.534 178.419 176.094 -0.348 0.000 1.084 288 V CA 2.890 64.992 62.300 -0.330 0.000 1.103 288 V CB -0.693 31.039 31.823 -0.151 0.000 0.688 288 V HN 0.643 nan 8.190 nan 0.000 0.480 289 N N 0.553 119.093 118.700 -0.266 0.000 2.364 289 N HA -0.129 4.964 4.740 0.589 0.000 0.183 289 N C 1.346 176.714 175.510 -0.237 0.000 1.022 289 N CA 1.487 54.395 53.050 -0.237 0.000 0.883 289 N CB -0.404 37.982 38.487 -0.168 0.000 0.965 289 N HN 0.552 nan 8.380 nan 0.000 0.438 290 D N 0.358 120.544 120.400 -0.357 0.000 2.310 290 D HA 0.032 5.025 4.640 0.589 0.000 0.212 290 D C 1.874 177.992 176.300 -0.304 0.000 0.965 290 D CA 0.364 54.024 54.000 -0.566 0.000 0.879 290 D CB 0.253 40.388 40.800 -1.109 0.000 0.921 290 D HN 0.357 nan 8.370 nan 0.000 0.510 291 I N 0.353 120.812 120.570 -0.186 0.000 2.729 291 I HA -0.081 4.443 4.170 0.589 0.000 0.256 291 I C 2.092 178.259 176.117 0.083 0.000 1.115 291 I CA 0.318 61.643 61.300 0.042 0.000 1.446 291 I CB 0.157 38.032 38.000 -0.209 0.000 1.176 291 I HN -0.198 nan 8.210 nan 0.000 0.446 292 K N 0.878 121.157 120.400 -0.202 0.000 2.209 292 K HA -0.057 4.616 4.320 0.589 0.000 0.204 292 K C 0.649 177.376 176.600 0.213 0.000 1.048 292 K CA 0.953 57.094 56.287 -0.244 0.000 0.940 292 K CB -0.254 31.755 32.500 -0.819 0.000 0.729 292 K HN 0.297 nan 8.250 nan 0.000 0.451 293 N N 0.673 119.464 118.700 0.152 0.000 2.279 293 N HA -0.034 5.060 4.740 0.589 0.000 0.226 293 N C -0.200 175.471 175.510 0.269 0.000 1.126 293 N CA 0.087 53.253 53.050 0.193 0.000 0.846 293 N CB 0.104 38.632 38.487 0.069 0.000 1.050 293 N HN 0.249 nan 8.380 nan 0.000 0.502 294 H N 1.133 120.411 119.070 0.347 0.000 2.551 294 H HA 0.118 5.028 4.556 0.590 0.000 0.358 294 H C 0.670 176.203 175.328 0.342 0.000 1.151 294 H CA 0.201 56.480 56.048 0.383 0.000 1.374 294 H CB 1.519 31.592 29.762 0.518 0.000 1.473 294 H HN -0.220 nan 8.280 nan 0.000 0.574 295 K N 2.754 123.055 120.400 -0.165 0.000 2.001 295 K HA -0.219 4.455 4.320 0.589 0.000 0.214 295 K C 1.836 178.578 176.600 0.235 0.000 1.050 295 K CA 1.838 58.139 56.287 0.023 0.000 0.934 295 K CB -0.647 31.794 32.500 -0.098 0.000 0.718 295 K HN 0.611 nan 8.250 nan 0.000 0.443 296 W N -0.068 121.357 121.300 0.207 0.000 2.359 296 W HA -0.162 4.849 4.660 0.585 0.000 0.275 296 W C 0.894 177.301 176.519 -0.187 0.000 1.217 296 W CA 1.278 58.597 57.345 -0.043 0.000 1.196 296 W CB -0.130 29.223 29.460 -0.178 0.000 1.129 296 W HN 0.032 nan 8.180 nan 0.000 0.566 297 F N -0.705 119.351 119.950 0.177 0.000 2.721 297 F HA 0.281 5.159 4.527 0.585 0.000 0.301 297 F C 2.225 177.994 175.800 -0.053 0.000 1.096 297 F CA 0.514 58.507 58.000 -0.013 0.000 1.308 297 F CB -1.014 38.156 39.000 0.283 0.000 1.086 297 F HN -0.099 nan 8.300 nan 0.000 0.587 298 A N 0.158 123.066 122.820 0.147 0.000 1.958 298 A HA -0.284 4.389 4.320 0.589 0.000 0.221 298 A C 2.276 179.853 177.584 -0.013 0.000 1.178 298 A CA 2.523 54.608 52.037 0.080 0.000 0.642 298 A CB -1.393 17.637 19.000 0.050 0.000 0.816 298 A HN 0.392 nan 8.150 nan 0.000 0.453 299 T N -3.437 111.061 114.554 -0.093 0.000 3.118 299 T HA 0.073 4.777 4.350 0.589 0.000 0.260 299 T C 0.686 175.276 174.700 -0.183 0.000 1.139 299 T CA 0.989 63.008 62.100 -0.136 0.000 1.085 299 T CB -0.624 68.136 68.868 -0.181 0.000 0.934 299 T HN 0.244 nan 8.240 nan 0.000 0.518 300 T N 3.538 117.948 114.554 -0.239 0.000 2.761 300 T HA 0.215 4.918 4.350 0.589 0.000 0.296 300 T C -0.438 173.992 174.700 -0.451 0.000 0.934 300 T CA -0.474 61.372 62.100 -0.424 0.000 1.091 300 T CB 0.938 69.382 68.868 -0.707 0.000 0.896 300 T HN 0.223 nan 8.240 nan 0.000 0.515 301 D N 2.564 122.789 120.400 -0.293 0.000 2.441 301 D HA 0.098 5.091 4.640 0.589 0.000 0.221 301 D C 0.348 176.582 176.300 -0.109 0.000 1.156 301 D CA -0.699 53.222 54.000 -0.133 0.000 0.896 301 D CB 0.321 41.095 40.800 -0.045 0.000 1.028 301 D HN 0.618 nan 8.370 nan 0.000 0.509 302 W N 2.882 124.201 121.300 0.032 0.000 2.350 302 W HA -0.148 4.854 4.660 0.570 0.000 0.289 302 W C 1.848 178.400 176.519 0.055 0.000 1.215 302 W CA -0.126 57.239 57.345 0.033 0.000 1.236 302 W CB -0.137 29.322 29.460 -0.001 0.000 1.130 302 W HN 0.442 nan 8.180 nan 0.000 0.541 303 I N 0.419 121.132 120.570 0.238 0.000 2.233 303 I HA -0.193 4.331 4.170 0.589 0.000 0.243 303 I C 2.597 178.808 176.117 0.156 0.000 1.093 303 I CA 1.668 63.057 61.300 0.149 0.000 1.380 303 I CB -1.529 36.520 38.000 0.082 0.000 1.067 303 I HN -0.057 nan 8.210 nan 0.000 0.413 304 A N 0.750 123.640 122.820 0.117 0.000 1.917 304 A HA -0.199 4.474 4.320 0.589 0.000 0.219 304 A C 2.402 180.078 177.584 0.154 0.000 1.182 304 A CA 1.874 53.974 52.037 0.104 0.000 0.633 304 A CB -1.051 17.988 19.000 0.064 0.000 0.819 304 A HN 0.416 nan 8.150 nan 0.000 0.448 305 I N -2.131 118.549 120.570 0.183 0.000 2.226 305 I HA -0.260 4.264 4.170 0.589 0.000 0.245 305 I C 2.475 178.791 176.117 0.332 0.000 1.100 305 I CA 1.806 63.263 61.300 0.262 0.000 1.374 305 I CB -0.417 37.676 38.000 0.155 0.000 1.057 305 I HN 0.579 nan 8.210 nan 0.000 0.413 306 Y N 1.930 122.327 120.300 0.162 0.000 2.224 306 Y HA -0.279 4.641 4.550 0.616 0.000 0.289 306 Y C 2.440 178.217 175.900 -0.205 0.000 1.146 306 Y CA 1.610 59.686 58.100 -0.040 0.000 1.182 306 Y CB -0.205 38.159 38.460 -0.159 0.000 0.983 306 Y HN 0.228 nan 8.280 nan 0.000 0.524 307 Q N 0.002 119.785 119.800 -0.028 0.000 2.435 307 Q HA 0.020 4.714 4.340 0.589 0.000 0.207 307 Q C 0.431 176.291 176.000 -0.233 0.000 0.956 307 Q CA 0.800 56.520 55.803 -0.137 0.000 0.917 307 Q CB 0.107 28.861 28.738 0.027 0.000 0.997 307 Q HN 0.450 nan 8.270 nan 0.000 0.497 308 R N 0.039 120.415 120.500 -0.207 0.000 3.936 308 R HA -0.189 4.504 4.340 0.589 0.000 0.366 308 R C 0.749 177.054 176.300 0.010 0.000 1.158 308 R CA 1.266 57.143 56.100 -0.371 0.000 0.969 308 R CB -1.618 28.247 30.300 -0.724 0.000 1.504 308 R HN 0.398 nan 8.270 nan 0.000 0.538 309 K N -0.336 120.107 120.400 0.072 0.000 2.444 309 K HA 0.157 4.830 4.320 0.589 0.000 0.193 309 K C 0.518 177.193 176.600 0.126 0.000 1.024 309 K CA 0.177 56.512 56.287 0.080 0.000 1.077 309 K CB 0.619 33.142 32.500 0.038 0.000 0.833 309 K HN -0.033 nan 8.250 nan 0.000 0.517 310 V N 3.483 123.541 119.914 0.240 0.000 2.732 310 V HA 0.011 4.484 4.120 0.589 0.000 0.297 310 V C -0.077 176.077 176.094 0.100 0.000 1.060 310 V CA -0.831 61.577 62.300 0.179 0.000 1.038 310 V CB 1.116 33.099 31.823 0.267 0.000 1.003 310 V HN 0.374 nan 8.190 nan 0.000 0.481 311 E N 2.910 123.058 120.200 -0.087 0.000 2.292 311 E HA 0.417 5.120 4.350 0.589 0.000 0.265 311 E C 0.076 176.356 176.600 -0.533 0.000 1.093 311 E CA -0.092 56.175 56.400 -0.221 0.000 0.922 311 E CB 0.051 29.621 29.700 -0.217 0.000 1.001 311 E HN 0.757 nan 8.360 nan 0.000 0.444 312 A N 6.017 128.527 122.820 -0.518 0.000 2.491 312 A HA 0.192 4.865 4.320 0.589 0.000 0.261 312 A C -0.963 176.178 177.584 -0.737 0.000 1.101 312 A CA -1.134 50.390 52.037 -0.855 0.000 0.772 312 A CB 0.033 18.768 19.000 -0.443 0.000 1.043 312 A HN 0.693 nan 8.150 nan 0.000 0.501 313 P HA -0.080 nan 4.420 nan 0.000 0.221 313 P C -0.137 176.864 177.300 -0.498 0.000 1.145 313 P CA 1.222 63.812 63.100 -0.851 0.000 0.795 313 P CB 0.007 30.875 31.700 -1.387 0.000 0.775 314 F N 0.119 119.770 119.950 -0.499 0.000 2.623 314 F HA 0.433 5.310 4.527 0.583 0.000 0.323 314 F C -1.775 173.928 175.800 -0.161 0.000 1.158 314 F CA -1.689 56.154 58.000 -0.262 0.000 1.030 314 F CB 1.190 40.100 39.000 -0.149 0.000 1.280 314 F HN -0.379 nan 8.300 nan 0.000 0.474 315 I N 8.196 128.327 120.570 -0.730 0.000 2.359 315 I HA 0.304 4.827 4.170 0.589 0.000 0.284 315 I C -2.040 173.529 176.117 -0.914 0.000 1.018 315 I CA -2.105 58.801 61.300 -0.656 0.000 1.173 315 I CB 1.247 39.075 38.000 -0.287 0.000 1.326 315 I HN 0.431 nan 8.210 nan 0.000 0.462 316 P HA 0.139 nan 4.420 nan 0.000 0.271 316 P C -0.649 176.573 177.300 -0.130 0.000 1.233 316 P CA -0.376 62.388 63.100 -0.560 0.000 0.789 316 P CB 1.378 32.897 31.700 -0.301 0.000 0.951 317 K N 0.852 121.283 120.400 0.052 0.000 2.318 317 K HA 0.652 5.326 4.320 0.589 0.000 0.249 317 K C -1.120 175.648 176.600 0.281 0.000 0.942 317 K CA -0.719 55.658 56.287 0.150 0.000 0.808 317 K CB 0.752 33.288 32.500 0.061 0.000 1.189 317 K HN 0.486 nan 8.250 nan 0.000 0.428 318 F N 0.267 120.221 119.950 0.007 0.000 2.591 318 F HA 0.511 5.399 4.527 0.601 0.000 0.309 318 F C -0.008 175.809 175.800 0.028 0.000 1.098 318 F CA -1.090 56.929 58.000 0.031 0.000 0.937 318 F CB 1.509 40.527 39.000 0.031 0.000 1.250 318 F HN 0.373 nan 8.300 nan 0.000 0.447 319 K N 1.724 122.091 120.400 -0.056 0.000 2.459 319 K HA 0.568 5.242 4.320 0.589 0.000 0.193 319 K C 0.424 176.934 176.600 -0.150 0.000 1.030 319 K CA 0.536 56.733 56.287 -0.148 0.000 1.026 319 K CB 0.100 32.584 32.500 -0.026 0.000 0.809 319 K HN 1.087 nan 8.250 nan 0.000 0.504 320 G N 0.456 109.271 108.800 0.025 0.000 2.321 320 G HA2 0.123 4.437 3.960 0.589 0.000 0.298 320 G HA3 0.123 4.437 3.960 0.589 0.000 0.298 320 G C -3.185 172.014 174.900 0.498 0.000 1.385 320 G CA -1.207 44.024 45.100 0.218 0.000 0.856 320 G HN -0.223 nan 8.290 nan 0.000 0.584 321 P HA 0.408 nan 4.420 nan 0.000 0.271 321 P C 0.923 178.213 177.300 -0.017 0.000 1.216 321 P CA 1.442 64.677 63.100 0.226 0.000 0.771 321 P CB 1.264 33.128 31.700 0.273 0.000 0.864 322 G N 1.848 110.501 108.800 -0.244 0.000 2.175 322 G HA2 -0.209 4.104 3.960 0.589 0.000 0.244 322 G HA3 -0.209 4.104 3.960 0.589 0.000 0.244 322 G C -0.046 174.814 174.900 -0.066 0.000 0.982 322 G CA 0.156 44.906 45.100 -0.583 0.000 0.641 322 G HN 0.707 nan 8.290 nan 0.000 0.527 323 D N 0.614 121.106 120.400 0.154 0.000 2.350 323 D HA 0.535 5.529 4.640 0.589 0.000 0.249 323 D C 1.454 177.948 176.300 0.323 0.000 1.119 323 D CA 0.828 54.958 54.000 0.217 0.000 0.886 323 D CB 0.845 41.809 40.800 0.274 0.000 1.195 323 D HN 0.337 nan 8.370 nan 0.000 0.437 324 T N -0.641 114.081 114.554 0.279 0.000 3.252 324 T HA 0.095 4.799 4.350 0.589 0.000 0.286 324 T C 1.362 176.275 174.700 0.355 0.000 1.013 324 T CA 0.171 62.508 62.100 0.393 0.000 0.914 324 T CB -0.421 68.593 68.868 0.243 0.000 1.131 324 T HN 0.253 nan 8.240 nan 0.000 0.529 325 S N 1.662 117.516 115.700 0.256 0.000 2.474 325 S HA -0.052 4.772 4.470 0.589 0.000 0.235 325 S C 1.540 176.226 174.600 0.143 0.000 0.997 325 S CA 0.368 58.674 58.200 0.176 0.000 0.949 325 S CB -0.560 62.723 63.200 0.138 0.000 0.766 325 S HN 0.480 nan 8.310 nan 0.000 0.517 326 N N 0.531 119.318 118.700 0.145 0.000 2.398 326 N HA 0.282 5.376 4.740 0.589 0.000 0.188 326 N C -0.970 174.349 175.510 -0.318 0.000 1.122 326 N CA 0.268 53.273 53.050 -0.075 0.000 0.866 326 N CB -0.043 38.370 38.487 -0.124 0.000 0.970 326 N HN 0.417 nan 8.380 nan 0.000 0.462 327 F N 0.407 120.434 119.950 0.128 0.000 2.522 327 F HA 0.304 5.178 4.527 0.579 0.000 0.324 327 F C 0.810 176.662 175.800 0.087 0.000 1.077 327 F CA -1.143 56.942 58.000 0.142 0.000 0.944 327 F CB 1.224 40.346 39.000 0.203 0.000 1.175 327 F HN -0.252 nan 8.300 nan 0.000 0.468 328 D N 0.737 121.270 120.400 0.220 0.000 2.393 328 D HA 0.138 5.131 4.640 0.589 0.000 0.246 328 D C -0.672 175.561 176.300 -0.113 0.000 1.275 328 D CA 0.114 54.099 54.000 -0.025 0.000 0.979 328 D CB 0.521 41.207 40.800 -0.189 0.000 1.101 328 D HN 0.365 nan 8.370 nan 0.000 0.505 329 D N -0.499 119.731 120.400 -0.283 0.000 2.198 329 D HA 0.374 5.367 4.640 0.589 0.000 0.247 329 D C -0.614 175.409 176.300 -0.462 0.000 1.010 329 D CA -0.190 53.690 54.000 -0.199 0.000 0.880 329 D CB 1.203 41.959 40.800 -0.072 0.000 1.209 329 D HN 0.253 nan 8.370 nan 0.000 0.451 330 Y N -0.272 120.059 120.300 0.051 0.000 2.553 330 Y HA 0.171 5.073 4.550 0.587 0.000 0.347 330 Y C 0.107 176.025 175.900 0.029 0.000 1.019 330 Y CA -1.334 56.788 58.100 0.037 0.000 1.032 330 Y CB 1.212 39.690 38.460 0.031 0.000 1.284 330 Y HN 0.209 nan 8.280 nan 0.000 0.466 331 E N 0.396 120.706 120.200 0.183 0.000 2.442 331 E HA 0.080 4.784 4.350 0.589 0.000 0.262 331 E C -1.064 175.598 176.600 0.104 0.000 1.004 331 E CA -0.153 56.313 56.400 0.110 0.000 0.928 331 E CB 0.433 30.184 29.700 0.084 0.000 0.937 331 E HN 0.291 nan 8.360 nan 0.000 0.446 332 E N 2.790 123.035 120.200 0.075 0.000 2.028 332 E HA 0.131 4.834 4.350 0.589 0.000 0.266 332 E C -0.428 176.199 176.600 0.046 0.000 0.962 332 E CA -0.232 56.204 56.400 0.061 0.000 0.784 332 E CB 0.553 30.287 29.700 0.056 0.000 1.114 332 E HN 0.552 nan 8.360 nan 0.000 0.414 333 E N 1.633 121.856 120.200 0.039 0.000 2.385 333 E HA 0.135 4.838 4.350 0.589 0.000 0.254 333 E C -0.036 176.582 176.600 0.030 0.000 1.228 333 E CA -0.515 55.903 56.400 0.030 0.000 0.956 333 E CB 0.741 30.454 29.700 0.022 0.000 1.116 333 E HN 0.252 nan 8.360 nan 0.000 0.507 334 E N 0.645 120.862 120.200 0.028 0.000 2.212 334 E HA 0.313 5.017 4.350 0.589 0.000 0.270 334 E C -0.438 176.183 176.600 0.035 0.000 0.956 334 E CA -0.734 55.685 56.400 0.032 0.000 0.825 334 E CB 1.023 30.741 29.700 0.030 0.000 1.167 334 E HN 0.274 nan 8.360 nan 0.000 0.400 335 I N 2.642 123.240 120.570 0.047 0.000 2.301 335 I HA 0.178 4.701 4.170 0.589 0.000 0.292 335 I C 0.476 176.628 176.117 0.059 0.000 1.046 335 I CA -0.329 61.009 61.300 0.063 0.000 1.282 335 I CB -0.091 37.968 38.000 0.098 0.000 1.409 335 I HN 0.287 nan 8.210 nan 0.000 0.484 336 R N 5.466 125.995 120.500 0.049 0.000 2.445 336 R HA 0.757 5.451 4.340 0.589 0.000 0.308 336 R C -1.279 175.048 176.300 0.046 0.000 0.961 336 R CA -0.836 55.289 56.100 0.041 0.000 0.862 336 R CB 1.702 32.018 30.300 0.026 0.000 1.144 336 R HN 0.223 nan 8.270 nan 0.000 0.447 337 V N 2.176 122.120 119.914 0.048 0.000 2.326 337 V HA 0.169 4.642 4.120 0.589 0.000 0.281 337 V C 0.480 176.592 176.094 0.030 0.000 1.015 337 V CA -0.681 61.649 62.300 0.050 0.000 0.823 337 V CB 1.309 33.173 31.823 0.068 0.000 1.009 337 V HN 0.921 nan 8.190 nan 0.000 0.436 338 S N 3.706 119.418 115.700 0.021 0.000 2.572 338 S HA 0.183 5.007 4.470 0.589 0.000 0.267 338 S C 1.421 176.029 174.600 0.014 0.000 1.361 338 S CA -0.140 58.069 58.200 0.015 0.000 1.009 338 S CB 0.368 63.575 63.200 0.011 0.000 0.888 338 S HN 0.659 nan 8.310 nan 0.000 0.553 339 I N 0.352 120.929 120.570 0.011 0.000 3.291 339 I HA 0.183 4.707 4.170 0.589 0.000 0.279 339 I C 0.196 176.319 176.117 0.009 0.000 1.294 339 I CA 0.219 61.524 61.300 0.009 0.000 1.428 339 I CB -0.357 37.647 38.000 0.007 0.000 1.070 339 I HN 0.263 nan 8.210 nan 0.000 0.478 340 N N 2.624 121.330 118.700 0.011 0.000 2.321 340 N HA 0.215 5.308 4.740 0.589 0.000 0.299 340 N C -0.772 174.746 175.510 0.015 0.000 1.048 340 N CA -0.465 52.592 53.050 0.012 0.000 0.836 340 N CB 2.141 40.634 38.487 0.010 0.000 1.269 340 N HN 0.218 nan 8.380 nan 0.000 0.486 341 E N 1.480 121.690 120.200 0.018 0.000 2.415 341 E HA -0.050 4.654 4.350 0.589 0.000 0.263 341 E C 0.271 176.886 176.600 0.025 0.000 0.995 341 E CA -0.007 56.408 56.400 0.024 0.000 0.915 341 E CB 0.600 30.318 29.700 0.029 0.000 0.951 341 E HN 0.287 nan 8.360 nan 0.000 0.449 342 K N 2.800 123.217 120.400 0.029 0.000 2.121 342 K HA 0.096 4.770 4.320 0.589 0.000 0.203 342 K C 0.546 177.180 176.600 0.056 0.000 1.041 342 K CA 0.613 56.920 56.287 0.033 0.000 0.969 342 K CB 0.217 32.729 32.500 0.020 0.000 0.799 342 K HN 0.486 nan 8.250 nan 0.000 0.456 343 C N 1.262 120.623 119.300 0.102 0.000 3.114 343 C HA 0.356 5.169 4.460 0.589 0.000 0.215 343 C C 1.674 176.759 174.990 0.158 0.000 1.759 343 C CA -1.128 57.973 59.018 0.138 0.000 1.455 343 C CB -0.304 27.593 27.740 0.262 0.000 2.528 343 C HN 0.547 nan 8.230 nan 0.000 0.511 344 G N 3.090 111.946 108.800 0.093 0.000 2.672 344 G HA2 -0.301 4.013 3.960 0.589 0.000 0.218 344 G HA3 -0.301 4.013 3.960 0.589 0.000 0.218 344 G C 1.855 176.793 174.900 0.063 0.000 1.238 344 G CA 1.650 46.801 45.100 0.086 0.000 0.791 344 G HN 0.603 nan 8.290 nan 0.000 0.606 345 K N 0.879 121.285 120.400 0.009 0.000 2.020 345 K HA -0.156 4.517 4.320 0.589 0.000 0.212 345 K C 2.053 178.597 176.600 -0.095 0.000 1.050 345 K CA 1.989 58.258 56.287 -0.029 0.000 0.929 345 K CB -0.899 31.575 32.500 -0.042 0.000 0.714 345 K HN 0.328 nan 8.250 nan 0.000 0.443 346 E N 0.269 120.347 120.200 -0.203 0.000 2.171 346 E HA -0.116 4.587 4.350 0.589 0.000 0.197 346 E C 0.997 177.227 176.600 -0.616 0.000 0.997 346 E CA 1.306 57.415 56.400 -0.485 0.000 0.810 346 E CB -0.285 28.955 29.700 -0.766 0.000 0.738 346 E HN 0.461 nan 8.360 nan 0.000 0.467 347 F N -0.535 119.412 119.950 -0.005 0.000 2.735 347 F HA 0.225 5.106 4.527 0.589 0.000 0.304 347 F C 1.494 177.337 175.800 0.071 0.000 1.119 347 F CA -0.185 57.831 58.000 0.027 0.000 1.280 347 F CB 0.021 38.997 39.000 -0.040 0.000 0.994 347 F HN -0.093 nan 8.300 nan 0.000 0.520 348 S N 0.037 115.826 115.700 0.148 0.000 2.383 348 S HA -0.290 4.533 4.470 0.589 0.000 0.229 348 S C 1.760 176.441 174.600 0.135 0.000 1.030 348 S CA 1.692 59.967 58.200 0.125 0.000 1.002 348 S CB -0.637 62.598 63.200 0.059 0.000 0.829 348 S HN 0.707 nan 8.310 nan 0.000 0.467 349 E N 0.090 120.364 120.200 0.124 0.000 2.427 349 E HA 0.082 4.785 4.350 0.589 0.000 0.196 349 E C 0.710 177.386 176.600 0.127 0.000 1.028 349 E CA -0.269 56.181 56.400 0.085 0.000 0.864 349 E CB -0.338 29.373 29.700 0.019 0.000 0.813 349 E HN 0.512 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.000 119.950 0.083 0.000 2.286 350 F HA 0.000 4.880 4.527 0.589 0.000 0.279 350 F CA 0.000 58.045 58.000 0.076 0.000 1.383 350 F CB 0.000 39.056 39.000 0.093 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574