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 3mvj_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWESPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHKE DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWXLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVXINEKCG 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 0.000 176.158 176.094 0.107 0.000 1.182 15 V CA 0.000 62.327 62.300 0.044 0.000 1.235 15 V CB 0.000 31.803 31.823 -0.032 0.000 1.184 16 K N 0.683 121.119 120.400 0.060 0.000 2.097 16 K HA -0.240 4.091 4.320 0.019 0.000 0.206 16 K C 1.754 178.394 176.600 0.067 0.000 1.049 16 K CA 2.457 58.776 56.287 0.054 0.000 0.933 16 K CB 0.129 32.643 32.500 0.023 0.000 0.717 16 K HN 0.629 nan 8.250 nan 0.000 0.442 17 E N -0.159 120.085 120.200 0.074 0.000 2.028 17 E HA -0.194 4.167 4.350 0.019 0.000 0.191 17 E C 1.876 178.526 176.600 0.082 0.000 0.988 17 E CA 1.082 57.520 56.400 0.064 0.000 0.799 17 E CB -0.324 29.412 29.700 0.059 0.000 0.755 17 E HN 0.347 nan 8.360 nan 0.000 0.447 18 F N 0.632 120.579 119.950 -0.005 0.000 2.115 18 F HA -0.266 4.273 4.527 0.020 0.000 0.300 18 F C 1.701 177.524 175.800 0.038 0.000 1.092 18 F CA 1.207 59.208 58.000 0.002 0.000 1.245 18 F CB -0.055 38.921 39.000 -0.041 0.000 0.995 18 F HN 0.132 nan 8.300 nan 0.000 0.481 19 L N 0.080 121.382 121.223 0.132 0.000 2.179 19 L HA 0.076 4.427 4.340 0.019 0.000 0.208 19 L C 2.682 179.519 176.870 -0.054 0.000 1.096 19 L CA 1.577 56.447 54.840 0.051 0.000 0.779 19 L CB -1.754 40.373 42.059 0.112 0.000 0.922 19 L HN 0.228 nan 8.230 nan 0.000 0.443 20 A N -0.590 122.210 122.820 -0.034 0.000 1.933 20 A HA -0.213 4.118 4.320 0.019 0.000 0.218 20 A C 2.301 179.848 177.584 -0.061 0.000 1.175 20 A CA 1.543 53.556 52.037 -0.040 0.000 0.628 20 A CB -0.339 18.651 19.000 -0.017 0.000 0.814 20 A HN 0.389 nan 8.150 nan 0.000 0.444 21 K N -0.315 120.025 120.400 -0.100 0.000 2.097 21 K HA 0.004 4.336 4.320 0.019 0.000 0.205 21 K C 2.312 178.839 176.600 -0.122 0.000 1.050 21 K CA 1.012 57.231 56.287 -0.114 0.000 0.938 21 K CB -0.315 32.101 32.500 -0.139 0.000 0.718 21 K HN 0.422 nan 8.250 nan 0.000 0.442 22 A N 2.172 124.874 122.820 -0.196 0.000 1.902 22 A HA -0.208 4.124 4.320 0.019 0.000 0.217 22 A C 2.113 179.700 177.584 0.005 0.000 1.181 22 A CA 1.636 53.628 52.037 -0.076 0.000 0.623 22 A CB -0.359 18.636 19.000 -0.008 0.000 0.818 22 A HN 0.230 nan 8.150 nan 0.000 0.443 23 K N -0.349 120.015 120.400 -0.060 0.000 2.057 23 K HA -0.187 4.145 4.320 0.019 0.000 0.207 23 K C 2.090 178.728 176.600 0.062 0.000 1.049 23 K CA 1.603 57.870 56.287 -0.032 0.000 0.931 23 K CB -0.181 32.272 32.500 -0.079 0.000 0.714 23 K HN 0.587 nan 8.250 nan 0.000 0.440 24 E N 0.288 120.503 120.200 0.025 0.000 2.110 24 E HA -0.203 4.158 4.350 0.019 0.000 0.193 24 E C 1.248 177.883 176.600 0.058 0.000 0.988 24 E CA 1.517 57.938 56.400 0.035 0.000 0.804 24 E CB 0.072 29.777 29.700 0.010 0.000 0.745 24 E HN 0.352 nan 8.360 nan 0.000 0.458 25 D N -0.275 120.166 120.400 0.068 0.000 2.144 25 D HA -0.140 4.512 4.640 0.019 0.000 0.200 25 D C 1.581 177.963 176.300 0.137 0.000 0.978 25 D CA 0.686 54.737 54.000 0.085 0.000 0.833 25 D CB -0.365 40.485 40.800 0.083 0.000 0.961 25 D HN 0.222 nan 8.370 nan 0.000 0.470 26 F N 0.885 120.843 119.950 0.014 0.000 2.128 26 F HA -0.101 4.437 4.527 0.019 0.000 0.295 26 F C 1.850 177.684 175.800 0.057 0.000 1.100 26 F CA 0.678 58.693 58.000 0.024 0.000 1.260 26 F CB -0.072 38.891 39.000 -0.062 0.000 1.009 26 F HN -0.178 nan 8.300 nan 0.000 0.476 27 L N 1.039 122.307 121.223 0.074 0.000 2.079 27 L HA -0.193 4.158 4.340 0.019 0.000 0.210 27 L C 2.332 179.212 176.870 0.017 0.000 1.081 27 L CA 1.601 56.452 54.840 0.018 0.000 0.752 27 L CB -1.410 40.702 42.059 0.087 0.000 0.896 27 L HN 0.151 nan 8.230 nan 0.000 0.433 28 K N -0.530 119.880 120.400 0.015 0.000 2.026 28 K HA -0.178 4.154 4.320 0.019 0.000 0.208 28 K C 2.088 178.678 176.600 -0.016 0.000 1.048 28 K CA 1.389 57.681 56.287 0.008 0.000 0.929 28 K CB -0.007 32.500 32.500 0.011 0.000 0.713 28 K HN 0.251 nan 8.250 nan 0.000 0.439 29 K N -0.372 120.002 120.400 -0.043 0.000 2.097 29 K HA -0.159 4.173 4.320 0.019 0.000 0.205 29 K C 1.900 178.448 176.600 -0.086 0.000 1.050 29 K CA 1.009 57.257 56.287 -0.065 0.000 0.938 29 K CB -0.166 32.299 32.500 -0.058 0.000 0.718 29 K HN 0.379 nan 8.250 nan 0.000 0.442 30 W N 2.404 123.444 121.300 -0.433 0.000 2.335 30 W HA -0.278 4.393 4.660 0.019 0.000 0.311 30 W C 1.964 178.358 176.519 -0.208 0.000 1.213 30 W CA 1.803 58.901 57.345 -0.411 0.000 1.274 30 W CB 0.131 29.266 29.460 -0.542 0.000 1.148 30 W HN 0.147 nan 8.180 nan 0.000 0.498 31 E N 0.604 120.806 120.200 0.004 0.000 2.015 31 E HA -0.129 4.232 4.350 0.019 0.000 0.191 31 E C 0.545 177.091 176.600 -0.089 0.000 0.991 31 E CA 1.767 58.139 56.400 -0.046 0.000 0.802 31 E CB -0.586 29.122 29.700 0.014 0.000 0.759 31 E HN -0.089 nan 8.360 nan 0.000 0.447 32 S N 1.666 117.326 115.700 -0.067 0.000 2.252 32 S HA 0.302 4.784 4.470 0.019 0.000 0.180 32 S C -2.086 172.472 174.600 -0.071 0.000 1.534 32 S CA -1.141 57.021 58.200 -0.063 0.000 1.141 32 S CB 1.224 64.402 63.200 -0.037 0.000 1.122 32 S HN 0.129 nan 8.310 nan 0.000 0.475 33 P HA -0.084 nan 4.420 nan 0.000 0.205 33 P C -0.020 177.239 177.300 -0.069 0.000 1.046 33 P CA 1.732 64.770 63.100 -0.104 0.000 0.968 33 P CB 0.100 31.722 31.700 -0.129 0.000 0.753 34 A N -3.605 119.181 122.820 -0.057 0.000 1.814 34 A HA 0.087 4.419 4.320 0.019 0.000 0.507 34 A C 0.309 177.875 177.584 -0.030 0.000 0.197 34 A CA -0.143 51.871 52.037 -0.038 0.000 0.286 34 A CB -1.375 17.603 19.000 -0.037 0.000 2.865 34 A HN 0.258 nan 8.150 nan 0.000 0.453 35 Q N 1.097 120.890 119.800 -0.011 0.000 2.547 35 Q HA -0.413 3.939 4.340 0.019 0.000 0.463 35 Q C 1.080 177.099 176.000 0.031 0.000 0.559 35 Q CA 2.920 58.730 55.803 0.012 0.000 0.977 35 Q CB -0.485 28.260 28.738 0.011 0.000 2.344 35 Q HN 2.082 nan 8.270 nan 0.000 1.049 36 N N -3.641 115.088 118.700 0.048 0.000 2.977 36 N HA -0.152 4.599 4.740 0.019 0.000 0.178 36 N C -0.606 175.057 175.510 0.254 0.000 1.273 36 N CA 1.532 54.627 53.050 0.076 0.000 1.100 36 N CB -1.228 37.274 38.487 0.025 0.000 0.979 36 N HN 0.733 nan 8.380 nan 0.000 0.562 37 T N -1.389 113.316 114.554 0.253 0.000 2.788 37 T HA 0.765 5.127 4.350 0.019 0.000 0.287 37 T C 0.312 175.195 174.700 0.305 0.000 1.007 37 T CA 0.238 62.526 62.100 0.314 0.000 1.005 37 T CB 1.918 70.906 68.868 0.200 0.000 1.012 37 T HN 0.658 nan 8.240 nan 0.000 0.530 38 A N 0.248 123.090 122.820 0.037 0.000 2.586 38 A HA 0.623 4.954 4.320 0.019 0.000 0.290 38 A C -1.497 175.558 177.584 -0.882 0.000 1.086 38 A CA -0.909 50.899 52.037 -0.382 0.000 0.665 38 A CB 0.834 19.573 19.000 -0.436 0.000 1.279 38 A HN 1.033 nan 8.150 nan 0.000 0.423 39 H N -0.019 118.555 119.070 -0.827 0.000 2.529 39 H HA 0.546 5.114 4.556 0.019 0.000 0.348 39 H C 1.074 176.022 175.328 -0.633 0.000 1.152 39 H CA -0.382 55.241 56.048 -0.709 0.000 1.202 39 H CB 1.522 31.055 29.762 -0.381 0.000 1.562 39 H HN 0.542 nan 8.280 nan 0.000 0.515 40 L N 1.551 122.448 121.223 -0.544 0.000 2.012 40 L HA -0.172 4.180 4.340 0.019 0.000 0.210 40 L C 1.124 177.964 176.870 -0.051 0.000 1.073 40 L CA 2.220 56.941 54.840 -0.199 0.000 0.748 40 L CB -0.203 41.702 42.059 -0.256 0.000 0.891 40 L HN 0.845 nan 8.230 nan 0.000 0.431 41 D N -1.364 118.974 120.400 -0.105 0.000 2.392 41 D HA -0.212 4.440 4.640 0.019 0.000 0.228 41 D C 1.630 177.817 176.300 -0.189 0.000 1.003 41 D CA 0.609 54.559 54.000 -0.084 0.000 0.917 41 D CB -0.307 40.471 40.800 -0.038 0.000 0.890 41 D HN 0.456 nan 8.370 nan 0.000 0.532 42 Q N -0.970 118.625 119.800 -0.341 0.000 2.444 42 Q HA 0.143 4.495 4.340 0.019 0.000 0.206 42 Q C -0.514 174.852 176.000 -1.057 0.000 0.948 42 Q CA 0.227 55.573 55.803 -0.763 0.000 0.946 42 Q CB 0.123 28.240 28.738 -1.035 0.000 1.027 42 Q HN 0.323 nan 8.270 nan 0.000 0.513 43 F N 0.098 119.877 119.950 -0.285 0.000 2.540 43 F HA 0.296 4.834 4.527 0.018 0.000 0.317 43 F C 0.077 175.805 175.800 -0.120 0.000 1.104 43 F CA -1.163 56.725 58.000 -0.186 0.000 0.913 43 F CB 1.531 40.470 39.000 -0.102 0.000 1.170 43 F HN -0.195 nan 8.300 nan 0.000 0.450 44 E N 3.556 123.791 120.200 0.057 0.000 2.229 44 E HA 0.139 4.500 4.350 0.019 0.000 0.283 44 E C -0.179 176.456 176.600 0.058 0.000 1.030 44 E CA -0.764 55.654 56.400 0.029 0.000 0.836 44 E CB 0.877 30.573 29.700 -0.007 0.000 1.068 44 E HN 0.591 nan 8.360 nan 0.000 0.401 45 R N 6.007 126.536 120.500 0.048 0.000 2.351 45 R HA 0.068 4.420 4.340 0.019 0.000 0.318 45 R C 0.265 176.584 176.300 0.032 0.000 1.055 45 R CA 0.067 56.192 56.100 0.041 0.000 0.968 45 R CB 0.242 30.564 30.300 0.037 0.000 0.974 45 R HN 0.699 nan 8.270 nan 0.000 0.439 46 I N 2.686 123.272 120.570 0.027 0.000 2.681 46 I HA 0.125 4.306 4.170 0.019 0.000 0.247 46 I C 0.640 176.772 176.117 0.025 0.000 1.091 46 I CA 0.493 61.812 61.300 0.031 0.000 1.442 46 I CB 0.121 38.148 38.000 0.045 0.000 1.219 46 I HN 0.538 nan 8.210 nan 0.000 0.451 47 K N 0.197 120.601 120.400 0.006 0.000 2.562 47 K HA 0.295 4.626 4.320 0.019 0.000 0.267 47 K C -1.235 175.365 176.600 0.001 0.000 0.938 47 K CA -0.481 55.817 56.287 0.017 0.000 0.840 47 K CB 2.083 34.597 32.500 0.022 0.000 1.390 47 K HN -0.131 nan 8.250 nan 0.000 0.428 48 T N 4.059 118.638 114.554 0.042 0.000 2.851 48 T HA 0.241 4.603 4.350 0.019 0.000 0.298 48 T C 0.969 175.698 174.700 0.049 0.000 0.977 48 T CA -0.228 61.883 62.100 0.019 0.000 1.126 48 T CB 0.380 69.274 68.868 0.043 0.000 0.916 48 T HN 0.457 nan 8.240 nan 0.000 0.529 49 L N 1.839 123.012 121.223 -0.083 0.000 2.766 49 L HA 0.494 4.845 4.340 0.019 0.000 0.242 49 L C 1.113 177.905 176.870 -0.130 0.000 1.136 49 L CA -0.372 54.433 54.840 -0.058 0.000 0.933 49 L CB 0.235 42.116 42.059 -0.297 0.000 1.241 49 L HN 0.832 nan 8.230 nan 0.000 0.522 50 G N -0.406 108.028 108.800 -0.610 0.000 2.402 50 G HA2 0.374 4.346 3.960 0.019 0.000 0.301 50 G HA3 0.374 4.346 3.960 0.019 0.000 0.301 50 G C -1.447 173.094 174.900 -0.598 0.000 1.615 50 G CA -0.174 44.422 45.100 -0.839 0.000 0.889 50 G HN -0.179 nan 8.290 nan 0.000 0.647 51 T N -0.763 113.490 114.554 -0.502 0.000 2.912 51 T HA 0.876 5.237 4.350 0.019 0.000 0.299 51 T C 0.453 175.140 174.700 -0.022 0.000 1.052 51 T CA 0.665 62.660 62.100 -0.175 0.000 0.996 51 T CB 1.756 70.552 68.868 -0.120 0.000 1.070 51 T HN 1.789 nan 8.240 nan 0.000 0.465 52 G N 0.893 109.742 108.800 0.081 0.000 3.175 52 G HA2 0.522 4.493 3.960 0.019 0.000 0.255 52 G HA3 0.522 4.493 3.960 0.019 0.000 0.255 52 G C 0.617 175.425 174.900 -0.155 0.000 1.352 52 G CA -0.383 44.732 45.100 0.025 0.000 1.037 52 G HN 0.727 nan 8.290 nan 0.000 0.556 53 S N -0.485 114.901 115.700 -0.523 0.000 2.446 53 S HA 0.020 4.501 4.470 0.019 0.000 0.225 53 S C 1.889 176.336 174.600 -0.256 0.000 1.016 53 S CA 1.075 59.054 58.200 -0.369 0.000 0.943 53 S CB -0.283 62.693 63.200 -0.374 0.000 0.786 53 S HN 0.501 nan 8.310 nan 0.000 0.508 54 F N 1.535 121.472 119.950 -0.022 0.000 2.234 54 F HA 0.485 5.023 4.527 0.019 0.000 0.296 54 F C 1.477 177.225 175.800 -0.087 0.000 1.089 54 F CA 0.011 57.984 58.000 -0.045 0.000 1.343 54 F CB -1.167 37.810 39.000 -0.038 0.000 1.040 54 F HN 0.288 nan 8.300 nan 0.000 0.498 55 G N 0.224 109.226 108.800 0.337 0.000 2.609 55 G HA2 0.485 4.457 3.960 0.019 0.000 0.082 55 G HA3 0.485 4.457 3.960 0.019 0.000 0.082 55 G C -1.278 173.665 174.900 0.071 0.000 1.075 55 G CA -0.483 44.681 45.100 0.107 0.000 1.172 55 G HN 0.386 nan 8.290 nan 0.000 0.532 56 R N -1.105 119.389 120.500 -0.010 0.000 2.664 56 R HA 0.612 4.963 4.340 0.019 0.000 0.260 56 R C -1.996 174.256 176.300 -0.080 0.000 1.062 56 R CA -0.814 55.250 56.100 -0.060 0.000 0.902 56 R CB 1.668 31.931 30.300 -0.062 0.000 1.258 56 R HN 0.588 nan 8.270 nan 0.000 0.465 57 V N 3.049 122.905 119.914 -0.096 0.000 2.495 57 V HA 0.556 4.687 4.120 0.019 0.000 0.298 57 V C -0.020 176.025 176.094 -0.081 0.000 1.031 57 V CA -0.650 61.606 62.300 -0.073 0.000 0.871 57 V CB 1.616 33.410 31.823 -0.049 0.000 0.988 57 V HN 0.659 nan 8.190 nan 0.000 0.432 58 M N 4.659 124.226 119.600 -0.055 0.000 2.535 58 M HA 0.544 5.035 4.480 0.019 0.000 0.314 58 M C -0.935 175.324 176.300 -0.069 0.000 1.153 58 M CA -0.901 54.364 55.300 -0.058 0.000 0.924 58 M CB 2.386 34.969 32.600 -0.028 0.000 1.710 58 M HN 0.483 nan 8.290 nan 0.000 0.451 59 L N 2.644 123.791 121.223 -0.125 0.000 2.426 59 L HA 0.575 4.927 4.340 0.019 0.000 0.271 59 L C -0.992 175.845 176.870 -0.055 0.000 1.169 59 L CA 0.163 54.895 54.840 -0.180 0.000 0.836 59 L CB 0.925 42.796 42.059 -0.314 0.000 1.112 59 L HN 0.565 nan 8.230 nan 0.000 0.465 60 V N 4.965 124.878 119.914 -0.002 0.000 2.924 60 V HA 0.379 4.511 4.120 0.019 0.000 0.300 60 V C -0.869 175.269 176.094 0.073 0.000 1.227 60 V CA -0.959 61.385 62.300 0.074 0.000 0.954 60 V CB 2.229 34.105 31.823 0.088 0.000 1.055 60 V HN 0.840 nan 8.190 nan 0.000 0.429 61 K N 3.081 123.477 120.400 -0.006 0.000 2.206 61 K HA 0.528 4.859 4.320 0.019 0.000 0.264 61 K C -0.643 176.006 176.600 0.081 0.000 0.967 61 K CA -0.671 55.505 56.287 -0.186 0.000 0.844 61 K CB 1.016 33.313 32.500 -0.338 0.000 1.099 61 K HN 0.889 nan 8.250 nan 0.000 0.441 62 H N 3.029 122.139 119.070 0.067 0.000 2.848 62 H HA 0.056 4.623 4.556 0.019 0.000 0.317 62 H C 0.495 175.743 175.328 -0.134 0.000 1.046 62 H CA 0.692 56.696 56.048 -0.074 0.000 1.470 62 H CB 1.011 30.788 29.762 0.026 0.000 1.483 62 H HN 0.607 nan 8.280 nan 0.000 0.548 63 K N 2.950 123.090 120.400 -0.434 0.000 2.365 63 K HA -0.059 4.273 4.320 0.019 0.000 0.199 63 K C 0.460 176.979 176.600 -0.135 0.000 1.045 63 K CA 1.084 57.222 56.287 -0.248 0.000 0.962 63 K CB 0.397 32.722 32.500 -0.292 0.000 0.759 63 K HN 0.723 nan 8.250 nan 0.000 0.469 64 E N -0.476 119.686 120.200 -0.062 0.000 2.660 64 E HA 0.014 4.376 4.350 0.019 0.000 0.216 64 E C 0.384 177.103 176.600 0.200 0.000 0.986 64 E CA 0.204 56.642 56.400 0.063 0.000 1.037 64 E CB 1.130 30.833 29.700 0.005 0.000 1.041 64 E HN 0.266 nan 8.360 nan 0.000 0.480 65 T N -5.167 109.549 114.554 0.271 0.000 3.092 65 T HA 0.198 4.560 4.350 0.019 0.000 0.273 65 T C 1.543 176.310 174.700 0.112 0.000 0.898 65 T CA 0.413 62.593 62.100 0.133 0.000 0.868 65 T CB 0.679 69.569 68.868 0.036 0.000 1.228 65 T HN 0.122 nan 8.240 nan 0.000 0.555 66 G N 2.448 111.316 108.800 0.115 0.000 2.186 66 G HA2 -0.277 3.695 3.960 0.019 0.000 0.266 66 G HA3 -0.277 3.695 3.960 0.019 0.000 0.266 66 G C -0.161 174.788 174.900 0.081 0.000 0.982 66 G CA 0.214 45.360 45.100 0.075 0.000 0.670 66 G HN 0.674 nan 8.290 nan 0.000 0.533 67 N N 1.008 119.779 118.700 0.119 0.000 2.497 67 N HA 0.322 5.074 4.740 0.019 0.000 0.271 67 N C 0.297 175.771 175.510 -0.059 0.000 1.142 67 N CA 0.042 53.133 53.050 0.068 0.000 0.965 67 N CB 0.350 38.877 38.487 0.066 0.000 1.077 67 N HN 0.417 nan 8.380 nan 0.000 0.462 68 H N 1.523 120.497 119.070 -0.160 0.000 2.505 68 H HA 0.340 4.910 4.556 0.023 0.000 0.355 68 H C -0.549 174.541 175.328 -0.397 0.000 1.179 68 H CA 0.231 56.201 56.048 -0.130 0.000 1.343 68 H CB 0.932 30.651 29.762 -0.072 0.000 1.501 68 H HN 0.478 nan 8.280 nan 0.000 0.569 69 Y N -1.337 119.096 120.300 0.221 0.000 2.638 69 Y HA 0.402 4.964 4.550 0.022 0.000 0.335 69 Y C -0.567 175.403 175.900 0.116 0.000 1.155 69 Y CA -1.072 57.162 58.100 0.224 0.000 1.046 69 Y CB 1.498 40.102 38.460 0.239 0.000 1.303 69 Y HN 0.691 nan 8.280 nan 0.000 0.460 70 A N 2.534 125.561 122.820 0.345 0.000 2.258 70 A HA 0.674 5.005 4.320 0.019 0.000 0.316 70 A C -0.853 176.811 177.584 0.133 0.000 1.279 70 A CA -0.567 51.589 52.037 0.198 0.000 0.876 70 A CB 0.366 19.510 19.000 0.241 0.000 1.170 70 A HN 0.753 nan 8.150 nan 0.000 0.520 71 M N 4.039 123.664 119.600 0.041 0.000 2.044 71 M HA 0.301 4.792 4.480 0.019 0.000 0.333 71 M C -0.387 175.898 176.300 -0.026 0.000 1.004 71 M CA -0.365 54.921 55.300 -0.025 0.000 0.954 71 M CB 0.519 33.057 32.600 -0.104 0.000 1.468 71 M HN 0.674 nan 8.290 nan 0.000 0.414 72 K N 5.577 125.956 120.400 -0.034 0.000 2.322 72 K HA 0.399 4.730 4.320 0.019 0.000 0.283 72 K C -1.265 175.247 176.600 -0.147 0.000 1.042 72 K CA -0.062 56.178 56.287 -0.079 0.000 0.958 72 K CB 0.602 33.056 32.500 -0.076 0.000 0.984 72 K HN 0.745 nan 8.250 nan 0.000 0.473 73 I N 6.610 127.067 120.570 -0.189 0.000 2.382 73 I HA 0.231 4.413 4.170 0.019 0.000 0.286 73 I C -0.594 175.321 176.117 -0.336 0.000 1.002 73 I CA -0.756 60.337 61.300 -0.345 0.000 1.135 73 I CB 1.284 39.141 38.000 -0.238 0.000 1.288 73 I HN 0.367 nan 8.210 nan 0.000 0.448 74 L N 5.112 126.059 121.223 -0.461 0.000 2.296 74 L HA 0.404 4.756 4.340 0.019 0.000 0.286 74 L C 0.051 176.686 176.870 -0.392 0.000 1.023 74 L CA -0.654 53.969 54.840 -0.361 0.000 0.812 74 L CB 1.302 43.132 42.059 -0.383 0.000 1.223 74 L HN 0.532 nan 8.230 nan 0.000 0.421 75 D N 3.341 123.601 120.400 -0.234 0.000 2.346 75 D HA 0.015 4.667 4.640 0.019 0.000 0.260 75 D C 0.866 177.036 176.300 -0.216 0.000 1.252 75 D CA 0.164 54.041 54.000 -0.204 0.000 0.895 75 D CB 1.163 41.902 40.800 -0.102 0.000 1.097 75 D HN 0.491 nan 8.370 nan 0.000 0.489 76 K N 2.524 122.745 120.400 -0.298 0.000 2.044 76 K HA -0.217 4.114 4.320 0.019 0.000 0.210 76 K C 1.885 178.447 176.600 -0.064 0.000 1.049 76 K CA 1.379 57.476 56.287 -0.318 0.000 0.927 76 K CB 0.148 32.464 32.500 -0.308 0.000 0.713 76 K HN 0.548 nan 8.250 nan 0.000 0.443 77 Q N 0.310 120.085 119.800 -0.042 0.000 2.170 77 Q HA -0.135 4.216 4.340 0.019 0.000 0.203 77 Q C 1.762 177.776 176.000 0.023 0.000 0.976 77 Q CA 1.275 57.084 55.803 0.010 0.000 0.858 77 Q CB 0.125 28.862 28.738 -0.002 0.000 0.907 77 Q HN 0.224 nan 8.270 nan 0.000 0.433 78 K N -0.258 120.145 120.400 0.005 0.000 2.243 78 K HA -0.012 4.319 4.320 0.019 0.000 0.201 78 K C 1.968 178.612 176.600 0.074 0.000 1.051 78 K CA 0.687 56.991 56.287 0.028 0.000 0.970 78 K CB 0.276 32.785 32.500 0.015 0.000 0.755 78 K HN 0.056 nan 8.250 nan 0.000 0.465 79 V N 1.260 121.227 119.914 0.088 0.000 2.453 79 V HA -0.178 3.954 4.120 0.019 0.000 0.247 79 V C 2.317 178.527 176.094 0.194 0.000 1.048 79 V CA 1.231 63.632 62.300 0.169 0.000 1.049 79 V CB -0.261 31.660 31.823 0.163 0.000 0.672 79 V HN 0.005 nan 8.190 nan 0.000 0.457 80 V N -0.168 119.857 119.914 0.186 0.000 2.295 80 V HA -0.221 3.911 4.120 0.019 0.000 0.246 80 V C 2.505 178.639 176.094 0.068 0.000 1.049 80 V CA 1.800 64.171 62.300 0.120 0.000 1.024 80 V CB -0.694 31.191 31.823 0.103 0.000 0.648 80 V HN 0.489 nan 8.190 nan 0.000 0.447 81 K N 0.042 120.479 120.400 0.062 0.000 2.103 81 K HA 0.055 4.387 4.320 0.019 0.000 0.204 81 K C 1.765 178.390 176.600 0.043 0.000 1.052 81 K CA 0.981 57.292 56.287 0.040 0.000 0.945 81 K CB -0.230 32.287 32.500 0.028 0.000 0.722 81 K HN 0.390 nan 8.250 nan 0.000 0.443 82 L N 1.304 122.565 121.223 0.063 0.000 2.660 82 L HA 0.060 4.411 4.340 0.019 0.000 0.238 82 L C 0.144 177.071 176.870 0.095 0.000 1.161 82 L CA 0.180 55.063 54.840 0.073 0.000 0.937 82 L CB -0.427 41.680 42.059 0.080 0.000 1.122 82 L HN 0.167 nan 8.230 nan 0.000 0.435 83 K N -0.406 120.036 120.400 0.069 0.000 3.088 83 K HA -0.221 4.110 4.320 0.019 0.000 0.273 83 K C 0.360 176.979 176.600 0.032 0.000 1.111 83 K CA 0.348 56.656 56.287 0.036 0.000 0.803 83 K CB -0.916 31.591 32.500 0.012 0.000 1.226 83 K HN 0.355 nan 8.250 nan 0.000 0.485 84 Q N -0.005 119.863 119.800 0.114 0.000 2.225 84 Q HA 0.191 4.543 4.340 0.019 0.000 0.222 84 Q C 1.529 177.619 176.000 0.151 0.000 0.887 84 Q CA 0.156 56.061 55.803 0.171 0.000 0.958 84 Q CB 0.045 28.977 28.738 0.324 0.000 1.058 84 Q HN 0.523 nan 8.270 nan 0.000 0.459 85 I N -0.102 120.503 120.570 0.058 0.000 2.110 85 I HA -0.275 3.907 4.170 0.019 0.000 0.236 85 I C 2.347 178.490 176.117 0.044 0.000 1.068 85 I CA 1.106 62.422 61.300 0.026 0.000 1.333 85 I CB -0.240 37.651 38.000 -0.182 0.000 1.054 85 I HN 0.285 nan 8.210 nan 0.000 0.402 86 E N 0.660 120.842 120.200 -0.030 0.000 2.136 86 E HA -0.309 4.052 4.350 0.019 0.000 0.202 86 E C 2.136 178.844 176.600 0.181 0.000 1.019 86 E CA 1.990 58.405 56.400 0.026 0.000 0.819 86 E CB -0.162 29.518 29.700 -0.033 0.000 0.739 86 E HN 0.613 nan 8.360 nan 0.000 0.458 87 H N -1.389 117.776 119.070 0.159 0.000 2.353 87 H HA -0.060 4.507 4.556 0.020 0.000 0.300 87 H C 2.265 177.694 175.328 0.167 0.000 1.090 87 H CA 1.359 57.520 56.048 0.190 0.000 1.327 87 H CB 0.115 30.023 29.762 0.244 0.000 1.383 87 H HN 0.132 nan 8.280 nan 0.000 0.508 88 T N 0.905 115.640 114.554 0.301 0.000 2.770 88 T HA -0.072 4.289 4.350 0.019 0.000 0.263 88 T C 2.188 177.068 174.700 0.299 0.000 1.039 88 T CA 0.703 62.948 62.100 0.241 0.000 1.142 88 T CB -0.173 68.835 68.868 0.233 0.000 0.868 88 T HN 0.174 nan 8.240 nan 0.000 0.435 89 L N 1.164 122.574 121.223 0.312 0.000 2.046 89 L HA -0.117 4.234 4.340 0.019 0.000 0.208 89 L C 2.656 179.632 176.870 0.178 0.000 1.077 89 L CA 1.005 56.014 54.840 0.281 0.000 0.747 89 L CB -0.609 41.561 42.059 0.186 0.000 0.896 89 L HN 0.211 nan 8.230 nan 0.000 0.432 90 N N 0.052 118.871 118.700 0.198 0.000 2.142 90 N HA -0.221 4.531 4.740 0.019 0.000 0.186 90 N C 1.762 177.413 175.510 0.235 0.000 1.023 90 N CA 1.275 54.457 53.050 0.220 0.000 0.852 90 N CB -0.103 38.556 38.487 0.287 0.000 0.998 90 N HN 0.390 nan 8.380 nan 0.000 0.424 91 E N 1.092 121.430 120.200 0.231 0.000 2.086 91 E HA -0.246 4.116 4.350 0.019 0.000 0.200 91 E C 1.878 178.566 176.600 0.146 0.000 1.012 91 E CA 1.378 57.911 56.400 0.222 0.000 0.812 91 E CB 0.018 29.820 29.700 0.170 0.000 0.743 91 E HN 0.147 nan 8.360 nan 0.000 0.453 92 K N 0.816 121.278 120.400 0.104 0.000 2.103 92 K HA -0.143 4.189 4.320 0.019 0.000 0.204 92 K C 2.252 178.817 176.600 -0.058 0.000 1.052 92 K CA 0.878 57.155 56.287 -0.017 0.000 0.945 92 K CB -0.190 32.217 32.500 -0.156 0.000 0.722 92 K HN 0.058 nan 8.250 nan 0.000 0.443 93 R N 0.554 121.035 120.500 -0.032 0.000 2.073 93 R HA -0.064 4.288 4.340 0.019 0.000 0.234 93 R C 2.471 178.850 176.300 0.132 0.000 1.134 93 R CA 1.662 57.711 56.100 -0.085 0.000 0.952 93 R CB -0.288 29.850 30.300 -0.269 0.000 0.850 93 R HN 0.195 nan 8.270 nan 0.000 0.433 94 I N 0.744 121.503 120.570 0.315 0.000 2.127 94 I HA -0.334 3.847 4.170 0.019 0.000 0.241 94 I C 2.384 178.543 176.117 0.069 0.000 1.075 94 I CA 1.238 62.763 61.300 0.375 0.000 1.334 94 I CB -0.344 37.856 38.000 0.332 0.000 1.040 94 I HN 0.233 nan 8.210 nan 0.000 0.405 95 L N 0.253 121.402 121.223 -0.123 0.000 2.043 95 L HA -0.306 4.045 4.340 0.019 0.000 0.212 95 L C 2.712 179.536 176.870 -0.077 0.000 1.075 95 L CA 1.832 56.537 54.840 -0.226 0.000 0.752 95 L CB -0.483 41.485 42.059 -0.152 0.000 0.891 95 L HN 0.409 nan 8.230 nan 0.000 0.432 96 Q N -0.727 119.051 119.800 -0.036 0.000 2.224 96 Q HA -0.138 4.213 4.340 0.019 0.000 0.203 96 Q C 1.868 177.875 176.000 0.011 0.000 0.970 96 Q CA 1.576 57.358 55.803 -0.035 0.000 0.865 96 Q CB 0.114 28.805 28.738 -0.078 0.000 0.922 96 Q HN 0.492 nan 8.270 nan 0.000 0.445 97 A N -0.139 122.727 122.820 0.078 0.000 2.140 97 A HA 0.231 4.563 4.320 0.019 0.000 0.209 97 A C 0.647 178.406 177.584 0.293 0.000 1.181 97 A CA 0.268 52.363 52.037 0.097 0.000 0.824 97 A CB 0.071 19.055 19.000 -0.027 0.000 0.879 97 A HN 0.277 nan 8.150 nan 0.000 0.480 98 V N -0.017 120.108 119.914 0.352 0.000 2.811 98 V HA 0.344 4.476 4.120 0.019 0.000 0.302 98 V C -0.228 176.042 176.094 0.293 0.000 1.063 98 V CA -0.525 62.030 62.300 0.426 0.000 1.088 98 V CB 0.968 32.985 31.823 0.324 0.000 0.982 98 V HN 0.441 nan 8.190 nan 0.000 0.485 99 N N 2.878 121.789 118.700 0.351 0.000 2.519 99 N HA 0.521 5.273 4.740 0.019 0.000 0.286 99 N C -2.147 173.429 175.510 0.111 0.000 1.079 99 N CA -0.349 52.814 53.050 0.188 0.000 0.878 99 N CB 1.799 40.378 38.487 0.154 0.000 1.375 99 N HN 0.721 nan 8.380 nan 0.000 0.514 100 F N 3.925 123.744 119.950 -0.219 0.000 2.665 100 F HA 0.418 4.957 4.527 0.020 0.000 0.308 100 F C -2.039 173.559 175.800 -0.337 0.000 1.112 100 F CA -1.597 56.173 58.000 -0.383 0.000 0.972 100 F CB 1.963 40.594 39.000 -0.615 0.000 1.295 100 F HN 0.310 nan 8.300 nan 0.000 0.440 101 P HA -0.072 nan 4.420 nan 0.000 0.222 101 P C 0.550 177.424 177.300 -0.710 0.000 1.147 101 P CA 1.459 63.969 63.100 -0.983 0.000 0.790 101 P CB 0.008 30.744 31.700 -1.606 0.000 0.780 102 F N -1.713 118.187 119.950 -0.084 0.000 2.639 102 F HA 0.262 4.800 4.527 0.019 0.000 0.302 102 F C 0.740 176.639 175.800 0.164 0.000 1.097 102 F CA -0.571 57.468 58.000 0.064 0.000 1.294 102 F CB -0.579 38.483 39.000 0.104 0.000 1.027 102 F HN -0.230 nan 8.300 nan 0.000 0.550 103 L N 1.830 123.227 121.223 0.290 0.000 2.287 103 L HA 0.426 4.777 4.340 0.019 0.000 0.287 103 L C -0.013 176.980 176.870 0.205 0.000 1.022 103 L CA -1.258 53.772 54.840 0.316 0.000 0.814 103 L CB 1.338 43.592 42.059 0.324 0.000 1.217 103 L HN -0.182 nan 8.230 nan 0.000 0.420 104 V N 1.161 121.218 119.914 0.238 0.000 2.752 104 V HA -0.032 4.100 4.120 0.019 0.000 0.306 104 V C 0.612 176.772 176.094 0.111 0.000 1.099 104 V CA -0.418 61.985 62.300 0.172 0.000 1.240 104 V CB -0.570 31.375 31.823 0.204 0.000 0.887 104 V HN 0.683 nan 8.190 nan 0.000 0.499 105 K N 3.018 123.468 120.400 0.084 0.000 2.298 105 K HA 0.386 4.718 4.320 0.019 0.000 0.280 105 K C -0.526 176.110 176.600 0.059 0.000 1.032 105 K CA -0.660 55.658 56.287 0.053 0.000 0.958 105 K CB 1.253 33.778 32.500 0.040 0.000 0.978 105 K HN 0.587 nan 8.250 nan 0.000 0.472 106 L N 4.070 125.303 121.223 0.016 0.000 2.265 106 L HA 0.075 4.427 4.340 0.019 0.000 0.288 106 L C 0.926 177.760 176.870 -0.060 0.000 1.058 106 L CA 0.534 55.374 54.840 0.000 0.000 0.809 106 L CB 0.669 42.712 42.059 -0.027 0.000 1.179 106 L HN 0.604 nan 8.230 nan 0.000 0.429 107 E N 4.462 124.607 120.200 -0.092 0.000 2.132 107 E HA 0.139 4.501 4.350 0.019 0.000 0.193 107 E C -0.427 175.745 176.600 -0.713 0.000 0.951 107 E CA 0.892 57.055 56.400 -0.395 0.000 0.843 107 E CB 0.174 29.630 29.700 -0.405 0.000 0.807 107 E HN 0.456 nan 8.360 nan 0.000 0.467 108 F N 0.374 120.339 119.950 0.024 0.000 2.588 108 F HA 0.418 4.956 4.527 0.018 0.000 0.314 108 F C 0.002 175.859 175.800 0.094 0.000 1.069 108 F CA -1.087 56.982 58.000 0.115 0.000 0.931 108 F CB 2.079 41.236 39.000 0.261 0.000 1.260 108 F HN -0.254 nan 8.300 nan 0.000 0.465 109 S N 1.998 117.910 115.700 0.353 0.000 2.546 109 S HA 0.896 5.377 4.470 0.019 0.000 0.272 109 S C -1.336 173.475 174.600 0.351 0.000 1.140 109 S CA -0.631 57.667 58.200 0.163 0.000 0.920 109 S CB 1.625 64.771 63.200 -0.091 0.000 1.083 109 S HN 0.882 nan 8.310 nan 0.000 0.476 110 F N -0.405 119.742 119.950 0.328 0.000 2.858 110 F HA 0.835 5.373 4.527 0.019 0.000 0.319 110 F C -1.357 174.721 175.800 0.463 0.000 1.166 110 F CA -1.138 57.052 58.000 0.317 0.000 0.899 110 F CB 0.837 39.945 39.000 0.180 0.000 1.332 110 F HN 0.854 nan 8.300 nan 0.000 0.461 111 K N -0.335 120.377 120.400 0.519 0.000 2.439 111 K HA 0.845 5.176 4.320 0.019 0.000 0.260 111 K C -2.074 174.726 176.600 0.333 0.000 1.032 111 K CA -0.765 55.717 56.287 0.326 0.000 0.882 111 K CB 2.845 35.421 32.500 0.127 0.000 1.420 111 K HN 0.816 nan 8.250 nan 0.000 0.455 112 D N -1.248 119.291 120.400 0.230 0.000 2.895 112 D HA 0.110 4.762 4.640 0.019 0.000 0.320 112 D C 0.045 176.389 176.300 0.073 0.000 1.249 112 D CA -0.722 53.367 54.000 0.148 0.000 0.997 112 D CB 0.041 40.929 40.800 0.147 0.000 1.430 112 D HN 0.647 nan 8.370 nan 0.000 0.558 113 N N -0.942 117.790 118.700 0.053 0.000 2.137 113 N HA -0.143 4.609 4.740 0.019 0.000 0.190 113 N C 1.048 176.558 175.510 0.000 0.000 1.017 113 N CA 1.505 54.572 53.050 0.029 0.000 0.859 113 N CB -0.002 38.502 38.487 0.028 0.000 1.002 113 N HN 0.231 nan 8.380 nan 0.000 0.428 114 S N -0.781 114.913 115.700 -0.009 0.000 2.514 114 S HA 0.187 4.669 4.470 0.019 0.000 0.223 114 S C -0.074 174.427 174.600 -0.165 0.000 1.046 114 S CA -0.171 57.993 58.200 -0.059 0.000 0.914 114 S CB 0.410 63.591 63.200 -0.032 0.000 0.807 114 S HN 0.264 nan 8.310 nan 0.000 0.497 115 N N 0.307 118.883 118.700 -0.207 0.000 2.571 115 N HA 0.548 5.299 4.740 0.019 0.000 0.273 115 N C -1.471 173.636 175.510 -0.671 0.000 1.340 115 N CA -0.506 52.241 53.050 -0.506 0.000 0.789 115 N CB 1.223 39.268 38.487 -0.737 0.000 1.514 115 N HN 0.027 nan 8.380 nan 0.000 0.499 116 L N 0.534 121.180 121.223 -0.961 0.000 2.354 116 L HA 0.578 4.929 4.340 0.019 0.000 0.269 116 L C -1.288 174.996 176.870 -0.978 0.000 1.005 116 L CA -0.819 53.441 54.840 -0.967 0.000 0.819 116 L CB 1.295 42.542 42.059 -1.354 0.000 1.311 116 L HN 0.454 nan 8.230 nan 0.000 0.423 117 Y N 1.772 121.825 120.300 -0.413 0.000 2.354 117 Y HA 0.560 5.121 4.550 0.019 0.000 0.330 117 Y C -0.341 175.377 175.900 -0.303 0.000 1.011 117 Y CA -0.517 57.269 58.100 -0.522 0.000 1.099 117 Y CB 2.201 39.942 38.460 -1.199 0.000 1.179 117 Y HN 0.429 nan 8.280 nan 0.000 0.442 118 M N 4.160 123.733 119.600 -0.046 0.000 2.125 118 M HA 0.535 5.026 4.480 0.019 0.000 0.321 118 M C -1.397 174.903 176.300 -0.001 0.000 0.983 118 M CA -0.748 54.559 55.300 0.012 0.000 0.934 118 M CB 1.584 34.212 32.600 0.047 0.000 1.542 118 M HN 0.329 nan 8.290 nan 0.000 0.424 119 V N 5.276 125.210 119.914 0.032 0.000 2.347 119 V HA 0.524 4.656 4.120 0.019 0.000 0.280 119 V C -0.176 175.997 176.094 0.132 0.000 1.021 119 V CA -0.353 61.974 62.300 0.046 0.000 0.847 119 V CB 1.349 33.173 31.823 0.001 0.000 0.990 119 V HN 0.895 nan 8.190 nan 0.000 0.444 120 M N 2.309 122.029 119.600 0.200 0.000 2.724 120 M HA 0.490 4.981 4.480 0.019 0.000 0.310 120 M C 0.092 176.626 176.300 0.390 0.000 1.217 120 M CA -0.665 54.777 55.300 0.237 0.000 0.894 120 M CB 1.675 34.384 32.600 0.182 0.000 1.719 120 M HN 0.587 nan 8.290 nan 0.000 0.479 121 E N 1.143 121.538 120.200 0.324 0.000 2.652 121 E HA -0.120 4.242 4.350 0.019 0.000 0.255 121 E C -1.354 175.422 176.600 0.294 0.000 0.952 121 E CA 0.118 56.691 56.400 0.290 0.000 0.947 121 E CB 0.448 30.253 29.700 0.175 0.000 0.912 121 E HN 0.421 nan 8.360 nan 0.000 0.489 122 Y N 4.366 124.744 120.300 0.129 0.000 2.511 122 Y HA 0.187 4.749 4.550 0.021 0.000 0.332 122 Y C -0.745 175.233 175.900 0.130 0.000 1.177 122 Y CA -0.468 57.706 58.100 0.123 0.000 1.422 122 Y CB 0.665 39.182 38.460 0.095 0.000 1.271 122 Y HN 0.220 nan 8.280 nan 0.000 0.550 123 V N 9.492 129.271 119.914 -0.226 0.000 2.349 123 V HA 0.244 4.376 4.120 0.019 0.000 0.284 123 V C -1.915 173.916 176.094 -0.438 0.000 1.014 123 V CA -1.302 60.854 62.300 -0.239 0.000 0.826 123 V CB 1.359 33.196 31.823 0.023 0.000 1.009 123 V HN 0.734 nan 8.190 nan 0.000 0.431 124 P HA 0.051 nan 4.420 nan 0.000 0.231 124 P C 1.417 178.742 177.300 0.043 0.000 1.168 124 P CA 0.728 63.585 63.100 -0.405 0.000 0.779 124 P CB 0.428 31.995 31.700 -0.222 0.000 0.844 125 G N -0.536 108.263 108.800 -0.002 0.000 2.848 125 G HA2 0.328 4.300 3.960 0.019 0.000 0.208 125 G HA3 0.328 4.300 3.960 0.019 0.000 0.208 125 G C 0.822 175.745 174.900 0.039 0.000 1.152 125 G CA 0.376 45.511 45.100 0.058 0.000 0.789 125 G HN 0.584 nan 8.290 nan 0.000 0.531 126 G N -0.145 108.498 108.800 -0.261 0.000 2.782 126 G HA2 -0.186 3.785 3.960 0.019 0.000 0.228 126 G HA3 -0.186 3.785 3.960 0.019 0.000 0.228 126 G C -0.357 174.452 174.900 -0.151 0.000 1.372 126 G CA -0.397 44.300 45.100 -0.673 0.000 0.862 126 G HN 0.496 nan 8.290 nan 0.000 0.547 127 E N -0.298 119.824 120.200 -0.129 0.000 2.313 127 E HA 0.405 4.767 4.350 0.019 0.000 0.272 127 E C 1.661 178.353 176.600 0.154 0.000 1.038 127 E CA -0.247 56.199 56.400 0.077 0.000 0.863 127 E CB 1.270 31.051 29.700 0.135 0.000 1.060 127 E HN 0.584 nan 8.360 nan 0.000 0.402 128 M N 2.758 122.480 119.600 0.205 0.000 2.144 128 M HA -0.206 4.285 4.480 0.019 0.000 0.260 128 M C 1.745 178.212 176.300 0.279 0.000 1.067 128 M CA 1.621 57.087 55.300 0.277 0.000 1.095 128 M CB -0.143 32.566 32.600 0.181 0.000 1.365 128 M HN 0.727 nan 8.290 nan 0.000 0.406 129 F N 1.202 121.213 119.950 0.101 0.000 2.045 129 F HA -0.391 4.148 4.527 0.020 0.000 0.297 129 F C 2.641 178.453 175.800 0.019 0.000 1.114 129 F CA 2.798 60.836 58.000 0.064 0.000 1.207 129 F CB -0.726 38.310 39.000 0.060 0.000 0.964 129 F HN 0.438 nan 8.300 nan 0.000 0.486 130 S N -0.750 115.027 115.700 0.129 0.000 2.368 130 S HA -0.258 4.224 4.470 0.019 0.000 0.225 130 S C 2.006 176.516 174.600 -0.150 0.000 1.030 130 S CA 1.434 59.606 58.200 -0.046 0.000 0.999 130 S CB -1.149 62.002 63.200 -0.083 0.000 0.844 130 S HN 0.579 nan 8.310 nan 0.000 0.459 131 H N 1.090 120.206 119.070 0.078 0.000 2.387 131 H HA 0.050 4.618 4.556 0.021 0.000 0.299 131 H C 2.225 177.556 175.328 0.005 0.000 1.090 131 H CA 1.542 57.644 56.048 0.089 0.000 1.332 131 H CB -0.581 29.298 29.762 0.195 0.000 1.386 131 H HN 0.393 nan 8.280 nan 0.000 0.516 132 L N 1.138 122.367 121.223 0.009 0.000 2.044 132 L HA -0.075 4.276 4.340 0.019 0.000 0.205 132 L C 2.429 179.096 176.870 -0.339 0.000 1.075 132 L CA 1.371 55.980 54.840 -0.386 0.000 0.747 132 L CB -0.336 41.424 42.059 -0.497 0.000 0.903 132 L HN -0.083 nan 8.230 nan 0.000 0.435 133 R N -0.095 120.180 120.500 -0.375 0.000 2.096 133 R HA -0.194 4.158 4.340 0.019 0.000 0.240 133 R C 2.432 178.622 176.300 -0.183 0.000 1.139 133 R CA 1.836 57.733 56.100 -0.338 0.000 0.952 133 R CB -0.843 29.184 30.300 -0.455 0.000 0.854 133 R HN 0.461 nan 8.270 nan 0.000 0.436 134 R N 0.487 120.911 120.500 -0.126 0.000 2.075 134 R HA -0.025 4.326 4.340 0.019 0.000 0.232 134 R C 2.340 178.608 176.300 -0.055 0.000 1.126 134 R CA 1.133 57.198 56.100 -0.059 0.000 0.963 134 R CB -0.152 30.143 30.300 -0.008 0.000 0.858 134 R HN 0.126 nan 8.270 nan 0.000 0.435 135 I N -0.537 119.990 120.570 -0.072 0.000 2.353 135 I HA -0.063 4.119 4.170 0.019 0.000 0.248 135 I C 1.772 177.824 176.117 -0.108 0.000 1.119 135 I CA 1.384 62.636 61.300 -0.081 0.000 1.417 135 I CB 0.088 38.037 38.000 -0.085 0.000 1.078 135 I HN 0.616 nan 8.210 nan 0.000 0.421 136 G N 0.998 109.704 108.800 -0.157 0.000 3.700 136 G HA2 -0.212 3.759 3.960 0.019 0.000 0.211 136 G HA3 -0.212 3.759 3.960 0.019 0.000 0.211 136 G C 0.372 175.140 174.900 -0.220 0.000 1.777 136 G CA 0.002 45.017 45.100 -0.143 0.000 1.460 136 G HN 0.443 nan 8.290 nan 0.000 0.615 137 R N -0.432 119.936 120.500 -0.220 0.000 2.698 137 R HA 0.740 5.092 4.340 0.019 0.000 0.275 137 R C -1.108 175.052 176.300 -0.233 0.000 1.001 137 R CA -0.935 54.998 56.100 -0.280 0.000 0.896 137 R CB 1.204 31.422 30.300 -0.137 0.000 1.218 137 R HN 0.230 nan 8.270 nan 0.000 0.462 138 F N 1.029 120.876 119.950 -0.172 0.000 2.371 138 F HA 0.318 4.856 4.527 0.018 0.000 0.329 138 F C 1.217 176.894 175.800 -0.204 0.000 1.107 138 F CA -0.903 56.921 58.000 -0.293 0.000 1.137 138 F CB 1.386 40.272 39.000 -0.189 0.000 1.214 138 F HN 0.743 nan 8.300 nan 0.000 0.536 139 S N 0.608 116.304 115.700 -0.006 0.000 2.576 139 S HA 0.052 4.534 4.470 0.019 0.000 0.272 139 S C 0.985 175.598 174.600 0.022 0.000 1.352 139 S CA -0.445 57.731 58.200 -0.040 0.000 1.021 139 S CB 0.508 63.663 63.200 -0.074 0.000 0.887 139 S HN 0.694 nan 8.310 nan 0.000 0.542 140 E N 1.523 121.714 120.200 -0.015 0.000 2.058 140 E HA -0.121 4.241 4.350 0.019 0.000 0.194 140 E C -0.745 175.815 176.600 -0.068 0.000 0.997 140 E CA 1.595 58.029 56.400 0.057 0.000 0.801 140 E CB -1.372 28.380 29.700 0.086 0.000 0.746 140 E HN 0.623 nan 8.360 nan 0.000 0.450 141 P HA -0.174 nan 4.420 nan 0.000 0.218 141 P C 0.983 178.158 177.300 -0.208 0.000 1.148 141 P CA 1.367 64.321 63.100 -0.242 0.000 0.822 141 P CB -0.017 31.556 31.700 -0.212 0.000 0.784 142 H N -0.505 118.408 119.070 -0.261 0.000 2.333 142 H HA 0.063 4.627 4.556 0.012 0.000 0.302 142 H C 1.920 177.020 175.328 -0.380 0.000 1.075 142 H CA 1.632 57.440 56.048 -0.399 0.000 1.348 142 H CB -0.389 29.139 29.762 -0.391 0.000 1.393 142 H HN -0.043 nan 8.280 nan 0.000 0.509 143 A N 1.083 123.978 122.820 0.125 0.000 1.902 143 A HA -0.184 4.148 4.320 0.019 0.000 0.217 143 A C 2.378 180.098 177.584 0.226 0.000 1.181 143 A CA 1.588 53.794 52.037 0.283 0.000 0.623 143 A CB -0.720 18.509 19.000 0.383 0.000 0.818 143 A HN 0.524 nan 8.150 nan 0.000 0.443 144 R N -1.494 119.029 120.500 0.039 0.000 2.096 144 R HA -0.207 4.144 4.340 0.019 0.000 0.240 144 R C 1.970 178.231 176.300 -0.065 0.000 1.139 144 R CA 2.068 58.001 56.100 -0.278 0.000 0.952 144 R CB -0.555 29.163 30.300 -0.970 0.000 0.854 144 R HN 0.484 nan 8.270 nan 0.000 0.436 145 F N 0.732 120.472 119.950 -0.352 0.000 2.043 145 F HA -0.287 4.255 4.527 0.025 0.000 0.297 145 F C 1.657 177.309 175.800 -0.247 0.000 1.121 145 F CA 1.709 59.469 58.000 -0.401 0.000 1.199 145 F CB -0.645 37.974 39.000 -0.635 0.000 0.968 145 F HN 0.034 nan 8.300 nan 0.000 0.478 146 Y N 0.577 120.719 120.300 -0.262 0.000 2.181 146 Y HA -0.066 4.492 4.550 0.013 0.000 0.288 146 Y C 2.679 178.486 175.900 -0.155 0.000 1.146 146 Y CA 0.594 58.502 58.100 -0.321 0.000 1.164 146 Y CB -1.816 36.583 38.460 -0.102 0.000 0.982 146 Y HN 0.193 nan 8.280 nan 0.000 0.515 147 A N 0.222 123.181 122.820 0.231 0.000 1.940 147 A HA -0.139 4.192 4.320 0.019 0.000 0.219 147 A C 2.517 180.282 177.584 0.301 0.000 1.176 147 A CA 1.999 54.249 52.037 0.354 0.000 0.631 147 A CB -1.135 18.257 19.000 0.654 0.000 0.814 147 A HN 0.401 nan 8.150 nan 0.000 0.446 148 A N -0.819 122.130 122.820 0.216 0.000 1.898 148 A HA -0.171 4.160 4.320 0.019 0.000 0.216 148 A C 2.093 179.751 177.584 0.123 0.000 1.181 148 A CA 1.554 53.686 52.037 0.158 0.000 0.620 148 A CB -0.546 18.342 19.000 -0.187 0.000 0.819 148 A HN 0.637 nan 8.150 nan 0.000 0.442 149 Q N -0.576 119.104 119.800 -0.201 0.000 2.096 149 Q HA -0.157 4.194 4.340 0.019 0.000 0.204 149 Q C 1.900 177.787 176.000 -0.189 0.000 0.982 149 Q CA 1.489 57.004 55.803 -0.480 0.000 0.850 149 Q CB -0.274 27.825 28.738 -1.066 0.000 0.901 149 Q HN 0.582 nan 8.270 nan 0.000 0.422 150 I N -0.169 120.305 120.570 -0.160 0.000 2.439 150 I HA -0.162 4.019 4.170 0.019 0.000 0.251 150 I C 2.196 178.170 176.117 -0.239 0.000 1.139 150 I CA 0.837 61.956 61.300 -0.302 0.000 1.438 150 I CB -0.835 36.950 38.000 -0.358 0.000 1.085 150 I HN 0.076 nan 8.210 nan 0.000 0.427 151 V N 1.097 121.051 119.914 0.066 0.000 2.307 151 V HA -0.244 3.888 4.120 0.019 0.000 0.245 151 V C 2.589 178.811 176.094 0.214 0.000 1.045 151 V CA 1.472 63.904 62.300 0.220 0.000 1.024 151 V CB -0.372 31.527 31.823 0.126 0.000 0.651 151 V HN 0.293 nan 8.190 nan 0.000 0.449 152 L N -0.538 120.845 121.223 0.267 0.000 2.017 152 L HA -0.188 4.163 4.340 0.019 0.000 0.208 152 L C 2.627 179.700 176.870 0.338 0.000 1.073 152 L CA 2.094 57.164 54.840 0.384 0.000 0.745 152 L CB -1.190 41.259 42.059 0.650 0.000 0.894 152 L HN 0.344 nan 8.230 nan 0.000 0.432 153 T N -0.142 114.628 114.554 0.360 0.000 2.720 153 T HA -0.166 4.195 4.350 0.019 0.000 0.268 153 T C 1.694 176.434 174.700 0.067 0.000 1.037 153 T CA 1.365 63.554 62.100 0.148 0.000 1.144 153 T CB -0.248 68.745 68.868 0.208 0.000 0.864 153 T HN 0.071 nan 8.240 nan 0.000 0.444 154 F N 1.364 121.211 119.950 -0.172 0.000 2.206 154 F HA 0.106 4.646 4.527 0.021 0.000 0.298 154 F C 2.465 177.968 175.800 -0.494 0.000 1.090 154 F CA 0.221 57.901 58.000 -0.534 0.000 1.323 154 F CB -0.986 37.528 39.000 -0.810 0.000 1.028 154 F HN 0.298 nan 8.300 nan 0.000 0.492 155 E N -0.641 119.632 120.200 0.122 0.000 2.118 155 E HA -0.294 4.067 4.350 0.019 0.000 0.195 155 E C 2.244 178.867 176.600 0.038 0.000 0.992 155 E CA 1.298 57.790 56.400 0.153 0.000 0.804 155 E CB -0.448 29.351 29.700 0.164 0.000 0.741 155 E HN 0.445 nan 8.360 nan 0.000 0.458 156 Y N 0.896 121.072 120.300 -0.207 0.000 2.133 156 Y HA -0.143 4.419 4.550 0.020 0.000 0.287 156 Y C 1.948 177.683 175.900 -0.275 0.000 1.134 156 Y CA 1.683 59.582 58.100 -0.335 0.000 1.133 156 Y CB -0.246 37.657 38.460 -0.929 0.000 0.987 156 Y HN 0.003 nan 8.280 nan 0.000 0.502 157 L N -0.583 120.516 121.223 -0.207 0.000 2.046 157 L HA -0.278 4.074 4.340 0.019 0.000 0.208 157 L C 2.501 179.261 176.870 -0.183 0.000 1.077 157 L CA 1.449 56.154 54.840 -0.226 0.000 0.747 157 L CB -0.826 41.214 42.059 -0.033 0.000 0.896 157 L HN 0.332 nan 8.230 nan 0.000 0.432 158 H N -0.594 118.363 119.070 -0.188 0.000 2.421 158 H HA -0.114 4.454 4.556 0.020 0.000 0.298 158 H C 2.594 177.819 175.328 -0.172 0.000 1.087 158 H CA 1.434 57.386 56.048 -0.160 0.000 1.330 158 H CB -0.532 29.189 29.762 -0.068 0.000 1.388 158 H HN 0.405 nan 8.280 nan 0.000 0.526 159 S N 0.381 116.031 115.700 -0.083 0.000 2.481 159 S HA -0.020 4.461 4.470 0.019 0.000 0.231 159 S C 1.701 176.146 174.600 -0.259 0.000 0.996 159 S CA 0.415 58.535 58.200 -0.134 0.000 0.942 159 S CB -0.459 62.667 63.200 -0.123 0.000 0.768 159 S HN 0.329 nan 8.310 nan 0.000 0.520 160 L N 1.328 122.295 121.223 -0.427 0.000 2.629 160 L HA 0.282 4.634 4.340 0.019 0.000 0.230 160 L C -0.060 176.558 176.870 -0.420 0.000 1.151 160 L CA -0.037 54.454 54.840 -0.582 0.000 0.924 160 L CB -0.610 40.787 42.059 -1.104 0.000 1.137 160 L HN 0.132 nan 8.230 nan 0.000 0.457 161 D N 0.230 120.483 120.400 -0.246 0.000 3.012 161 D HA -0.179 4.473 4.640 0.019 0.000 0.222 161 D C 0.064 176.275 176.300 -0.147 0.000 1.167 161 D CA 0.847 54.746 54.000 -0.168 0.000 0.854 161 D CB -1.099 39.614 40.800 -0.145 0.000 1.107 161 D HN 0.315 nan 8.370 nan 0.000 0.421 162 L N 1.069 122.202 121.223 -0.148 0.000 2.276 162 L HA 0.482 4.834 4.340 0.019 0.000 0.286 162 L C 0.745 177.638 176.870 0.037 0.000 1.061 162 L CA -0.446 54.362 54.840 -0.054 0.000 0.807 162 L CB 1.582 43.606 42.059 -0.058 0.000 1.177 162 L HN 0.019 nan 8.230 nan 0.000 0.429 163 I N 2.049 122.635 120.570 0.026 0.000 2.359 163 I HA 0.089 4.271 4.170 0.019 0.000 0.294 163 I C 0.101 176.259 176.117 0.068 0.000 0.987 163 I CA -0.232 61.073 61.300 0.009 0.000 1.225 163 I CB 1.655 39.636 38.000 -0.033 0.000 1.366 163 I HN 0.601 nan 8.210 nan 0.000 0.466 164 Y N 7.285 127.512 120.300 -0.122 0.000 2.205 164 Y HA 0.115 4.676 4.550 0.019 0.000 0.292 164 Y C 1.337 177.220 175.900 -0.027 0.000 1.119 164 Y CA 1.142 59.177 58.100 -0.110 0.000 1.117 164 Y CB 0.155 38.484 38.460 -0.219 0.000 1.037 164 Y HN 0.641 nan 8.280 nan 0.000 0.510 165 R N -0.143 120.287 120.500 -0.116 0.000 3.951 165 R HA -0.228 4.124 4.340 0.019 0.000 0.352 165 R C -0.548 175.715 176.300 -0.062 0.000 1.178 165 R CA 1.003 57.065 56.100 -0.063 0.000 0.949 165 R CB -2.141 28.148 30.300 -0.018 0.000 1.452 165 R HN 0.371 nan 8.270 nan 0.000 0.540 166 D N 0.082 120.334 120.400 -0.247 0.000 2.785 166 D HA 0.133 4.785 4.640 0.019 0.000 0.324 166 D C -0.828 175.554 176.300 0.137 0.000 1.523 166 D CA -0.442 53.499 54.000 -0.098 0.000 0.789 166 D CB 0.377 40.999 40.800 -0.295 0.000 1.171 166 D HN 0.041 nan 8.370 nan 0.000 0.447 167 L N 2.368 123.814 121.223 0.371 0.000 2.500 167 L HA 0.227 4.578 4.340 0.019 0.000 0.272 167 L C 0.073 176.861 176.870 -0.137 0.000 1.149 167 L CA 0.935 55.974 54.840 0.332 0.000 0.897 167 L CB -0.252 42.096 42.059 0.480 0.000 1.178 167 L HN 0.106 nan 8.230 nan 0.000 0.473 168 K N 3.070 123.368 120.400 -0.170 0.000 2.615 168 K HA 0.474 4.806 4.320 0.019 0.000 0.291 168 K C -2.769 173.812 176.600 -0.032 0.000 1.017 168 K CA -1.563 54.482 56.287 -0.403 0.000 0.882 168 K CB 0.669 32.890 32.500 -0.465 0.000 1.522 168 K HN -0.025 nan 8.250 nan 0.000 0.412 169 P HA -0.113 nan 4.420 nan 0.000 0.220 169 P C 0.277 177.717 177.300 0.232 0.000 1.148 169 P CA 1.219 64.445 63.100 0.209 0.000 0.803 169 P CB 0.159 32.038 31.700 0.297 0.000 0.782 170 E N -0.973 119.343 120.200 0.192 0.000 2.268 170 E HA -0.097 4.265 4.350 0.019 0.000 0.195 170 E C 0.955 177.610 176.600 0.092 0.000 0.995 170 E CA 0.812 57.268 56.400 0.093 0.000 0.836 170 E CB -0.538 29.125 29.700 -0.062 0.000 0.763 170 E HN 0.246 nan 8.360 nan 0.000 0.491 171 N N -0.342 118.412 118.700 0.089 0.000 2.204 171 N HA 0.149 4.900 4.740 0.019 0.000 0.219 171 N C -0.791 174.781 175.510 0.104 0.000 1.151 171 N CA 0.088 53.197 53.050 0.098 0.000 0.867 171 N CB 0.741 39.287 38.487 0.100 0.000 1.043 171 N HN 0.077 nan 8.380 nan 0.000 0.516 172 L N 1.417 122.695 121.223 0.092 0.000 2.294 172 L HA 0.473 4.825 4.340 0.019 0.000 0.283 172 L C -0.282 176.627 176.870 0.065 0.000 1.015 172 L CA -0.445 54.428 54.840 0.054 0.000 0.831 172 L CB 1.559 43.619 42.059 0.003 0.000 1.217 172 L HN -0.217 nan 8.230 nan 0.000 0.420 173 L N 4.077 125.348 121.223 0.080 0.000 2.360 173 L HA 0.508 4.860 4.340 0.019 0.000 0.271 173 L C -0.248 176.655 176.870 0.055 0.000 1.057 173 L CA -0.842 54.055 54.840 0.096 0.000 0.803 173 L CB 1.789 43.931 42.059 0.139 0.000 1.207 173 L HN 0.401 nan 8.230 nan 0.000 0.445 174 I N 1.327 121.939 120.570 0.070 0.000 2.330 174 I HA 0.191 4.372 4.170 0.019 0.000 0.289 174 I C -0.087 176.062 176.117 0.053 0.000 1.001 174 I CA -0.711 60.622 61.300 0.055 0.000 1.193 174 I CB 0.777 38.833 38.000 0.092 0.000 1.345 174 I HN 0.574 nan 8.210 nan 0.000 0.461 175 D N 4.913 125.349 120.400 0.061 0.000 2.376 175 D HA 0.050 4.701 4.640 0.019 0.000 0.268 175 D C 0.726 177.018 176.300 -0.014 0.000 1.252 175 D CA -0.200 53.814 54.000 0.023 0.000 1.041 175 D CB 0.636 41.460 40.800 0.040 0.000 1.109 175 D HN 0.455 nan 8.370 nan 0.000 0.552 176 Q N -1.794 117.967 119.800 -0.065 0.000 2.297 176 Q HA -0.093 4.258 4.340 0.019 0.000 0.204 176 Q C 1.364 177.308 176.000 -0.093 0.000 0.962 176 Q CA 1.066 56.790 55.803 -0.132 0.000 0.879 176 Q CB 0.071 28.659 28.738 -0.251 0.000 0.947 176 Q HN 0.393 nan 8.270 nan 0.000 0.462 177 Q N -1.616 118.189 119.800 0.009 0.000 2.319 177 Q HA 0.198 4.550 4.340 0.019 0.000 0.202 177 Q C 0.662 176.784 176.000 0.204 0.000 0.896 177 Q CA 0.639 56.504 55.803 0.104 0.000 0.942 177 Q CB 1.188 30.028 28.738 0.169 0.000 1.083 177 Q HN 0.393 nan 8.270 nan 0.000 0.510 178 G N -0.982 107.901 108.800 0.140 0.000 2.141 178 G HA2 -0.280 3.691 3.960 0.019 0.000 0.231 178 G HA3 -0.280 3.691 3.960 0.019 0.000 0.231 178 G C -0.434 174.614 174.900 0.246 0.000 0.984 178 G CA -0.355 44.808 45.100 0.105 0.000 0.660 178 G HN 0.252 nan 8.290 nan 0.000 0.525 179 Y N -0.233 120.176 120.300 0.181 0.000 2.488 179 Y HA 0.698 5.259 4.550 0.019 0.000 0.325 179 Y C 1.102 177.010 175.900 0.013 0.000 1.204 179 Y CA -1.325 56.852 58.100 0.128 0.000 1.229 179 Y CB 0.778 39.337 38.460 0.164 0.000 1.274 179 Y HN 0.017 nan 8.280 nan 0.000 0.493 180 I N 2.322 122.915 120.570 0.039 0.000 2.474 180 I HA 0.111 4.292 4.170 0.019 0.000 0.287 180 I C -0.300 175.898 176.117 0.136 0.000 1.048 180 I CA -0.438 60.833 61.300 -0.049 0.000 1.383 180 I CB 0.893 38.751 38.000 -0.237 0.000 1.412 180 I HN 0.471 nan 8.210 nan 0.000 0.531 181 Q N 5.099 124.970 119.800 0.118 0.000 2.331 181 Q HA 0.403 4.754 4.340 0.019 0.000 0.267 181 Q C -0.924 175.171 176.000 0.159 0.000 1.006 181 Q CA -0.691 55.217 55.803 0.176 0.000 0.818 181 Q CB 2.884 31.716 28.738 0.157 0.000 1.276 181 Q HN 0.321 nan 8.270 nan 0.000 0.450 182 V N 3.313 123.348 119.914 0.202 0.000 2.432 182 V HA 0.373 4.504 4.120 0.019 0.000 0.275 182 V C 0.546 176.811 176.094 0.285 0.000 1.043 182 V CA -0.090 62.303 62.300 0.155 0.000 0.925 182 V CB 1.221 33.072 31.823 0.045 0.000 0.985 182 V HN 0.900 nan 8.190 nan 0.000 0.466 183 T N 0.652 115.344 114.554 0.229 0.000 2.910 183 T HA 0.647 5.009 4.350 0.019 0.000 0.287 183 T C -0.610 174.197 174.700 0.179 0.000 1.050 183 T CA -0.664 61.614 62.100 0.296 0.000 1.011 183 T CB 1.727 70.729 68.868 0.223 0.000 1.195 183 T HN 0.562 nan 8.240 nan 0.000 0.540 184 D N -0.234 120.284 120.400 0.197 0.000 4.494 184 D HA -0.139 4.513 4.640 0.019 0.000 0.243 184 D C -0.950 175.275 176.300 -0.125 0.000 1.082 184 D CA 0.176 54.184 54.000 0.013 0.000 1.170 184 D CB -1.108 39.638 40.800 -0.090 0.000 0.792 184 D HN 0.563 nan 8.370 nan 0.000 0.376 185 F N 0.663 120.621 119.950 0.013 0.000 2.684 185 F HA 0.336 4.874 4.527 0.018 0.000 0.298 185 F C 2.179 177.918 175.800 -0.102 0.000 1.120 185 F CA 0.203 58.219 58.000 0.026 0.000 1.332 185 F CB 0.560 39.651 39.000 0.151 0.000 0.986 185 F HN 0.389 nan 8.300 nan 0.000 0.524 186 G N 0.361 109.047 108.800 -0.189 0.000 2.513 186 G HA2 -0.295 3.677 3.960 0.019 0.000 0.219 186 G HA3 -0.295 3.677 3.960 0.019 0.000 0.219 186 G C 1.151 175.845 174.900 -0.343 0.000 1.160 186 G CA 1.031 45.904 45.100 -0.379 0.000 0.767 186 G HN 0.290 nan 8.290 nan 0.000 0.571 187 F N 1.380 121.188 119.950 -0.238 0.000 2.641 187 F HA 0.634 5.173 4.527 0.020 0.000 0.302 187 F C 1.339 176.999 175.800 -0.235 0.000 1.098 187 F CA -1.204 56.583 58.000 -0.354 0.000 1.318 187 F CB -0.345 38.464 39.000 -0.317 0.000 1.035 187 F HN 0.188 nan 8.300 nan 0.000 0.551 188 A N 1.238 124.075 122.820 0.029 0.000 2.388 188 A HA 0.505 4.837 4.320 0.019 0.000 0.257 188 A C 0.219 177.919 177.584 0.194 0.000 1.095 188 A CA -0.207 51.901 52.037 0.118 0.000 0.791 188 A CB 0.428 19.612 19.000 0.307 0.000 1.029 188 A HN 0.287 nan 8.150 nan 0.000 0.489 189 K N 1.418 121.918 120.400 0.167 0.000 2.498 189 K HA 0.426 4.758 4.320 0.019 0.000 0.254 189 K C -0.666 176.011 176.600 0.127 0.000 0.933 189 K CA -0.680 55.713 56.287 0.176 0.000 0.806 189 K CB 1.665 34.251 32.500 0.142 0.000 1.301 189 K HN 0.767 nan 8.250 nan 0.000 0.432 190 R N 2.573 123.164 120.500 0.152 0.000 2.298 190 R HA 0.394 4.745 4.340 0.019 0.000 0.310 190 R C -1.373 174.954 176.300 0.045 0.000 1.068 190 R CA -0.225 55.910 56.100 0.059 0.000 0.957 190 R CB 0.824 31.157 30.300 0.054 0.000 1.003 190 R HN 0.311 nan 8.270 nan 0.000 0.454 191 V N 5.079 124.985 119.914 -0.012 0.000 2.697 191 V HA 0.210 4.342 4.120 0.019 0.000 0.296 191 V C -1.408 174.656 176.094 -0.051 0.000 1.140 191 V CA -0.913 61.373 62.300 -0.024 0.000 0.921 191 V CB 2.092 33.888 31.823 -0.045 0.000 1.036 191 V HN 0.735 nan 8.190 nan 0.000 0.438 192 K N 3.449 123.827 120.400 -0.036 0.000 2.394 192 K HA 0.860 5.191 4.320 0.019 0.000 0.260 192 K C 0.519 177.100 176.600 -0.033 0.000 0.967 192 K CA 0.348 56.611 56.287 -0.041 0.000 0.855 192 K CB 1.720 34.203 32.500 -0.028 0.000 1.101 192 K HN 1.165 nan 8.250 nan 0.000 0.433 193 G N 2.187 110.961 108.800 -0.043 0.000 2.475 193 G HA2 -0.236 3.736 3.960 0.019 0.000 0.223 193 G HA3 -0.236 3.736 3.960 0.019 0.000 0.223 193 G C -0.962 173.899 174.900 -0.064 0.000 1.201 193 G CA -0.818 44.260 45.100 -0.037 0.000 0.962 193 G HN 0.504 nan 8.290 nan 0.000 0.586 194 R N -0.413 120.055 120.500 -0.053 0.000 2.643 194 R HA 0.782 5.133 4.340 0.019 0.000 0.272 194 R C 0.045 176.279 176.300 -0.109 0.000 0.995 194 R CA 0.127 56.152 56.100 -0.124 0.000 1.032 194 R CB 1.836 32.066 30.300 -0.117 0.000 1.126 194 R HN 0.710 nan 8.270 nan 0.000 0.505 195 T N -0.226 114.126 114.554 -0.338 0.000 2.812 195 T HA 0.633 4.995 4.350 0.019 0.000 0.294 195 T C -1.683 172.714 174.700 -0.506 0.000 1.159 195 T CA -0.560 61.407 62.100 -0.221 0.000 1.008 195 T CB 0.704 69.421 68.868 -0.252 0.000 1.289 195 T HN 0.440 nan 8.240 nan 0.000 0.514 199 C N 1.054 120.224 119.300 -0.216 0.000 3.090 199 C HA 1.069 5.541 4.460 0.019 0.000 0.305 199 C C 0.426 175.192 174.990 -0.373 0.000 1.292 199 C CA 0.310 59.041 59.018 -0.479 0.000 1.482 199 C CB 1.278 28.423 27.740 -0.992 0.000 1.897 199 C HN 1.692 nan 8.230 nan 0.000 0.469 200 G N 0.935 109.550 108.800 -0.309 0.000 2.320 200 G HA2 0.483 4.455 3.960 0.019 0.000 0.274 200 G HA3 0.483 4.455 3.960 0.019 0.000 0.274 200 G C -1.128 173.852 174.900 0.134 0.000 1.324 200 G CA -0.004 45.090 45.100 -0.009 0.000 0.957 200 G HN 1.167 nan 8.290 nan 0.000 0.481 201 T N 2.045 116.718 114.554 0.199 0.000 2.824 201 T HA 0.586 4.948 4.350 0.019 0.000 0.282 201 T C -1.815 173.071 174.700 0.309 0.000 0.993 201 T CA -0.917 61.331 62.100 0.247 0.000 0.967 201 T CB 2.584 71.594 68.868 0.237 0.000 0.960 201 T HN 0.235 nan 8.240 nan 0.000 0.441 202 P HA -0.085 nan 4.420 nan 0.000 0.217 202 P C 1.092 178.615 177.300 0.371 0.000 1.148 202 P CA 0.978 64.317 63.100 0.399 0.000 0.828 202 P CB 0.301 32.187 31.700 0.310 0.000 0.783 203 E N -2.207 118.212 120.200 0.365 0.000 2.204 203 E HA -0.125 4.236 4.350 0.019 0.000 0.194 203 E C 0.978 177.713 176.600 0.225 0.000 0.989 203 E CA 1.004 57.593 56.400 0.315 0.000 0.824 203 E CB -0.625 29.272 29.700 0.328 0.000 0.756 203 E HN 0.427 nan 8.360 nan 0.000 0.477 204 Y N -0.393 120.094 120.300 0.311 0.000 2.485 204 Y HA 0.252 4.813 4.550 0.018 0.000 0.260 204 Y C 0.128 176.214 175.900 0.310 0.000 1.173 204 Y CA -0.290 58.018 58.100 0.347 0.000 1.252 204 Y CB 0.372 39.006 38.460 0.290 0.000 1.123 204 Y HN -0.118 nan 8.280 nan 0.000 0.524 205 L N 0.951 122.333 121.223 0.264 0.000 2.367 205 L HA 0.345 4.696 4.340 0.019 0.000 0.275 205 L C 0.804 177.513 176.870 -0.268 0.000 1.129 205 L CA -0.689 54.143 54.840 -0.014 0.000 0.839 205 L CB 0.496 42.475 42.059 -0.134 0.000 1.133 205 L HN 0.110 nan 8.230 nan 0.000 0.453 206 A N 5.912 128.398 122.820 -0.557 0.000 2.429 206 A HA 0.265 4.597 4.320 0.019 0.000 0.242 206 A C -1.592 175.431 177.584 -0.934 0.000 1.088 206 A CA -0.916 50.393 52.037 -1.213 0.000 0.784 206 A CB -0.119 18.388 19.000 -0.821 0.000 1.038 206 A HN 0.616 nan 8.150 nan 0.000 0.501 207 P HA -0.089 nan 4.420 nan 0.000 0.217 207 P C 0.775 177.800 177.300 -0.458 0.000 1.151 207 P CA 1.410 64.130 63.100 -0.634 0.000 0.828 207 P CB 0.079 31.441 31.700 -0.565 0.000 0.788 208 E N -0.264 119.672 120.200 -0.440 0.000 2.097 208 E HA -0.176 4.186 4.350 0.019 0.000 0.196 208 E C 1.986 178.361 176.600 -0.375 0.000 1.000 208 E CA 1.086 57.286 56.400 -0.334 0.000 0.804 208 E CB -1.047 28.497 29.700 -0.261 0.000 0.740 208 E HN 0.275 nan 8.360 nan 0.000 0.454 209 I N 0.409 120.656 120.570 -0.538 0.000 2.179 209 I HA -0.253 3.929 4.170 0.019 0.000 0.242 209 I C 2.232 178.121 176.117 -0.381 0.000 1.088 209 I CA 1.121 62.082 61.300 -0.565 0.000 1.357 209 I CB -0.327 37.255 38.000 -0.698 0.000 1.051 209 I HN 0.081 nan 8.210 nan 0.000 0.409 210 I N 0.688 121.005 120.570 -0.422 0.000 2.226 210 I HA -0.289 3.892 4.170 0.019 0.000 0.245 210 I C 2.215 178.168 176.117 -0.272 0.000 1.100 210 I CA 1.469 62.522 61.300 -0.412 0.000 1.374 210 I CB -0.304 37.428 38.000 -0.447 0.000 1.057 210 I HN 0.189 nan 8.210 nan 0.000 0.413 211 L N 0.141 121.218 121.223 -0.243 0.000 2.622 211 L HA -0.027 4.324 4.340 0.019 0.000 0.233 211 L C 0.920 177.714 176.870 -0.127 0.000 1.156 211 L CA 0.141 54.880 54.840 -0.169 0.000 0.866 211 L CB -0.509 41.450 42.059 -0.166 0.000 0.980 211 L HN 0.211 nan 8.230 nan 0.000 0.448 212 S N 0.196 115.821 115.700 -0.126 0.000 3.682 212 S HA -0.208 4.273 4.470 0.019 0.000 0.354 212 S C 0.649 175.228 174.600 -0.035 0.000 1.034 212 S CA 0.859 59.041 58.200 -0.031 0.000 1.084 212 S CB -1.026 62.186 63.200 0.020 0.000 0.903 212 S HN 0.541 nan 8.310 nan 0.000 0.470 213 K N 0.412 120.654 120.400 -0.264 0.000 3.320 213 K HA 0.423 4.755 4.320 0.019 0.000 0.194 213 K C 0.235 176.143 176.600 -1.152 0.000 1.085 213 K CA 0.389 56.338 56.287 -0.562 0.000 0.901 213 K CB 0.775 33.156 32.500 -0.199 0.000 0.765 213 K HN 0.707 nan 8.250 nan 0.000 0.480 214 G N 1.514 109.403 108.800 -1.518 0.000 2.712 214 G HA2 -0.173 3.798 3.960 0.019 0.000 0.686 214 G HA3 -0.173 3.798 3.960 0.019 0.000 0.686 214 G C -1.302 173.263 174.900 -0.558 0.000 1.181 214 G CA -0.565 43.574 45.100 -1.602 0.000 0.762 214 G HN 0.312 nan 8.290 nan 0.000 0.641 215 Y N -0.632 119.367 120.300 -0.501 0.000 2.702 215 Y HA 0.775 5.337 4.550 0.019 0.000 0.336 215 Y C -0.425 175.357 175.900 -0.196 0.000 1.203 215 Y CA -0.946 56.978 58.100 -0.293 0.000 1.072 215 Y CB 0.493 38.797 38.460 -0.259 0.000 1.327 215 Y HN 1.214 nan 8.280 nan 0.000 0.456 216 N N 0.243 118.969 118.700 0.044 0.000 3.184 216 N HA 0.271 5.023 4.740 0.019 0.000 0.353 216 N C 0.113 175.634 175.510 0.018 0.000 1.441 216 N CA -0.556 52.475 53.050 -0.031 0.000 0.723 216 N CB 0.513 38.968 38.487 -0.054 0.000 1.547 216 N HN 0.809 nan 8.380 nan 0.000 0.624 217 K N -1.416 118.910 120.400 -0.123 0.000 2.515 217 K HA 0.108 4.440 4.320 0.019 0.000 0.196 217 K C 1.336 177.799 176.600 -0.228 0.000 1.038 217 K CA 0.876 56.976 56.287 -0.313 0.000 0.967 217 K CB -0.404 31.674 32.500 -0.703 0.000 0.780 217 K HN 0.476 nan 8.250 nan 0.000 0.483 218 A N 2.365 125.189 122.820 0.007 0.000 2.024 218 A HA -0.128 4.204 4.320 0.019 0.000 0.220 218 A C 2.425 180.119 177.584 0.184 0.000 1.164 218 A CA 1.677 53.836 52.037 0.202 0.000 0.643 218 A CB -0.811 18.312 19.000 0.204 0.000 0.806 218 A HN 0.316 nan 8.150 nan 0.000 0.451 219 V N -1.960 117.992 119.914 0.062 0.000 2.490 219 V HA -0.231 3.901 4.120 0.019 0.000 0.250 219 V C 1.698 177.867 176.094 0.125 0.000 1.061 219 V CA 2.442 64.763 62.300 0.035 0.000 1.064 219 V CB -0.844 30.887 31.823 -0.153 0.000 0.670 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 D N -0.120 120.264 120.400 -0.026 0.000 2.144 220 D HA -0.128 4.524 4.640 0.019 0.000 0.200 220 D C 1.814 178.216 176.300 0.171 0.000 0.978 220 D CA 1.771 55.704 54.000 -0.112 0.000 0.833 220 D CB -0.368 40.005 40.800 -0.712 0.000 0.961 220 D HN 0.740 nan 8.370 nan 0.000 0.470 221 W N 0.450 121.980 121.300 0.384 0.000 2.388 221 W HA -0.110 4.560 4.660 0.018 0.000 0.294 221 W C 2.403 179.159 176.519 0.395 0.000 1.212 221 W CA -0.129 57.460 57.345 0.406 0.000 1.271 221 W CB -0.354 29.306 29.460 0.333 0.000 1.126 221 W HN 0.083 nan 8.180 nan 0.000 0.535 222 W N 1.357 122.895 121.300 0.396 0.000 2.379 222 W HA -0.172 4.500 4.660 0.020 0.000 0.307 222 W C 2.069 178.767 176.519 0.298 0.000 1.200 222 W CA 2.222 59.739 57.345 0.286 0.000 1.297 222 W CB -0.921 28.642 29.460 0.173 0.000 1.140 222 W HN -0.101 nan 8.180 nan 0.000 0.507 223 A N 1.217 124.416 122.820 0.633 0.000 1.940 223 A HA -0.244 4.087 4.320 0.019 0.000 0.219 223 A C 2.004 179.899 177.584 0.518 0.000 1.176 223 A CA 1.897 54.301 52.037 0.611 0.000 0.631 223 A CB -1.184 18.180 19.000 0.608 0.000 0.814 223 A HN 0.353 nan 8.150 nan 0.000 0.446 224 L N 0.046 121.576 121.223 0.512 0.000 2.083 224 L HA -0.041 4.310 4.340 0.019 0.000 0.209 224 L C 2.378 179.425 176.870 0.295 0.000 1.083 224 L CA 2.185 57.288 54.840 0.438 0.000 0.752 224 L CB -0.958 41.436 42.059 0.558 0.000 0.899 224 L HN 0.305 nan 8.230 nan 0.000 0.433 225 G N -1.206 107.707 108.800 0.187 0.000 2.421 225 G HA2 -0.193 3.779 3.960 0.019 0.000 0.216 225 G HA3 -0.193 3.779 3.960 0.019 0.000 0.216 225 G C 1.502 176.389 174.900 -0.022 0.000 1.171 225 G CA 1.075 46.179 45.100 0.007 0.000 0.775 225 G HN 0.327 nan 8.290 nan 0.000 0.543 226 V N 0.820 120.680 119.914 -0.090 0.000 2.295 226 V HA -0.153 3.979 4.120 0.019 0.000 0.246 226 V C 2.684 178.831 176.094 0.089 0.000 1.049 226 V CA 1.688 63.888 62.300 -0.168 0.000 1.024 226 V CB -0.632 30.899 31.823 -0.487 0.000 0.648 226 V HN 0.337 nan 8.190 nan 0.000 0.447 227 L N -0.224 121.223 121.223 0.374 0.000 2.017 227 L HA -0.146 4.206 4.340 0.019 0.000 0.208 227 L C 2.186 179.236 176.870 0.300 0.000 1.073 227 L CA 1.915 57.030 54.840 0.459 0.000 0.745 227 L CB -0.425 41.893 42.059 0.432 0.000 0.894 227 L HN 0.197 nan 8.230 nan 0.000 0.432 228 I N -1.937 118.766 120.570 0.222 0.000 2.179 228 I HA -0.330 3.852 4.170 0.019 0.000 0.242 228 I C 2.335 178.490 176.117 0.063 0.000 1.088 228 I CA 1.496 62.865 61.300 0.115 0.000 1.357 228 I CB -0.459 37.521 38.000 -0.034 0.000 1.051 228 I HN 0.332 nan 8.210 nan 0.000 0.409 229 Y N 1.680 121.964 120.300 -0.026 0.000 2.069 229 Y HA -0.375 4.187 4.550 0.020 0.000 0.278 229 Y C 2.589 178.528 175.900 0.065 0.000 1.175 229 Y CA 2.320 60.460 58.100 0.067 0.000 1.134 229 Y CB -0.448 38.029 38.460 0.028 0.000 0.965 229 Y HN 0.205 nan 8.280 nan 0.000 0.498 230 E N -0.570 119.848 120.200 0.364 0.000 2.153 230 E HA -0.225 4.137 4.350 0.019 0.000 0.194 230 E C 2.144 178.789 176.600 0.075 0.000 0.988 230 E CA 1.418 57.961 56.400 0.238 0.000 0.811 230 E CB -0.208 29.647 29.700 0.257 0.000 0.746 230 E HN 0.573 nan 8.360 nan 0.000 0.466 231 M N -0.328 119.332 119.600 0.101 0.000 2.229 231 M HA -0.085 4.407 4.480 0.019 0.000 0.264 231 M C 2.183 178.461 176.300 -0.038 0.000 1.063 231 M CA 1.333 56.650 55.300 0.027 0.000 1.114 231 M CB 0.141 32.936 32.600 0.324 0.000 1.387 231 M HN 0.179 nan 8.290 nan 0.000 0.420 232 A N -0.603 122.202 122.820 -0.024 0.000 2.063 232 A HA 0.369 4.700 4.320 0.019 0.000 0.211 232 A C 2.153 179.804 177.584 0.112 0.000 1.177 232 A CA 0.970 52.970 52.037 -0.062 0.000 0.759 232 A CB -0.285 18.482 19.000 -0.389 0.000 0.857 232 A HN 0.406 nan 8.150 nan 0.000 0.468 233 A N -1.788 121.057 122.820 0.041 0.000 1.997 233 A HA 0.425 4.757 4.320 0.019 0.000 0.212 233 A C 1.905 179.336 177.584 -0.255 0.000 1.178 233 A CA 1.355 53.270 52.037 -0.203 0.000 0.698 233 A CB -0.542 17.922 19.000 -0.894 0.000 0.842 233 A HN 1.744 nan 8.150 nan 0.000 0.458 234 G N -2.244 106.442 108.800 -0.191 0.000 2.176 234 G HA2 -0.255 3.716 3.960 0.019 0.000 0.253 234 G HA3 -0.255 3.716 3.960 0.019 0.000 0.253 234 G C 0.051 174.965 174.900 0.023 0.000 0.979 234 G CA 0.796 45.827 45.100 -0.116 0.000 0.641 234 G HN 1.653 nan 8.290 nan 0.000 0.530 235 Y N -2.019 118.323 120.300 0.070 0.000 2.597 235 Y HA 0.805 5.366 4.550 0.019 0.000 0.340 235 Y C -2.927 173.134 175.900 0.269 0.000 1.097 235 Y CA -3.069 55.079 58.100 0.080 0.000 1.037 235 Y CB 0.731 39.189 38.460 -0.004 0.000 1.305 235 Y HN 0.062 nan 8.280 nan 0.000 0.463 236 P HA 0.211 nan 4.420 nan 0.000 0.276 236 P C -2.262 175.054 177.300 0.027 0.000 1.244 236 P CA -1.829 61.397 63.100 0.209 0.000 0.801 236 P CB 1.207 33.027 31.700 0.201 0.000 1.006 237 P HA -0.030 nan 4.420 nan 0.000 0.222 237 P C -0.377 176.186 177.300 -1.228 0.000 1.147 237 P CA 1.420 63.569 63.100 -1.584 0.000 0.790 237 P CB -0.015 30.372 31.700 -2.190 0.000 0.780 238 F N 0.859 120.679 119.950 -0.216 0.000 2.671 238 F HA 0.460 4.999 4.527 0.020 0.000 0.332 238 F C -0.265 175.521 175.800 -0.023 0.000 1.189 238 F CA -1.304 56.586 58.000 -0.183 0.000 0.988 238 F CB 1.101 40.053 39.000 -0.081 0.000 1.258 238 F HN -0.233 nan 8.300 nan 0.000 0.471 239 F N 0.747 120.762 119.950 0.107 0.000 2.631 239 F HA 1.012 5.551 4.527 0.021 0.000 0.308 239 F C -0.883 174.932 175.800 0.024 0.000 1.097 239 F CA -1.594 56.446 58.000 0.067 0.000 0.952 239 F CB 1.265 40.300 39.000 0.057 0.000 1.307 239 F HN 0.705 nan 8.300 nan 0.000 0.450 240 A N 1.277 124.258 122.820 0.269 0.000 2.493 240 A HA 0.490 4.821 4.320 0.019 0.000 0.300 240 A C -0.262 177.398 177.584 0.127 0.000 1.152 240 A CA -0.405 51.728 52.037 0.159 0.000 0.643 240 A CB 0.489 19.497 19.000 0.014 0.000 1.316 240 A HN 0.725 nan 8.150 nan 0.000 0.469 241 D N -0.147 120.293 120.400 0.068 0.000 2.144 241 D HA 0.002 4.653 4.640 0.019 0.000 0.200 241 D C -0.077 176.231 176.300 0.014 0.000 0.978 241 D CA 1.419 55.445 54.000 0.042 0.000 0.833 241 D CB 0.281 41.096 40.800 0.026 0.000 0.961 241 D HN 0.347 nan 8.370 nan 0.000 0.470 242 Q N -0.974 118.815 119.800 -0.019 0.000 2.377 242 Q HA 0.275 4.626 4.340 0.019 0.000 0.271 242 Q C -1.828 174.083 176.000 -0.149 0.000 1.077 242 Q CA -2.008 53.759 55.803 -0.060 0.000 0.820 242 Q CB 1.720 30.422 28.738 -0.060 0.000 1.347 242 Q HN -0.157 nan 8.270 nan 0.000 0.444 243 P HA -0.178 nan 4.420 nan 0.000 0.216 243 P C 1.295 178.044 177.300 -0.919 0.000 1.153 243 P CA 1.380 64.192 63.100 -0.479 0.000 0.858 243 P CB -0.022 31.504 31.700 -0.290 0.000 0.789 244 I N -1.969 118.301 120.570 -0.499 0.000 2.361 244 I HA -0.242 3.939 4.170 0.019 0.000 0.251 244 I C 1.844 177.814 176.117 -0.244 0.000 1.133 244 I CA 1.694 62.790 61.300 -0.341 0.000 1.413 244 I CB -1.451 36.520 38.000 -0.048 0.000 1.073 244 I HN -0.049 nan 8.210 nan 0.000 0.424 245 Q N 1.017 120.696 119.800 -0.202 0.000 2.331 245 Q HA 0.136 4.487 4.340 0.019 0.000 0.203 245 Q C 2.306 178.238 176.000 -0.113 0.000 0.944 245 Q CA 1.010 56.746 55.803 -0.112 0.000 0.892 245 Q CB -0.182 28.513 28.738 -0.073 0.000 0.983 245 Q HN 0.580 nan 8.270 nan 0.000 0.482 246 I N 0.162 120.620 120.570 -0.187 0.000 2.179 246 I HA -0.274 3.908 4.170 0.019 0.000 0.242 246 I C 1.693 177.785 176.117 -0.042 0.000 1.088 246 I CA 1.185 62.422 61.300 -0.106 0.000 1.357 246 I CB -0.325 37.608 38.000 -0.112 0.000 1.051 246 I HN 0.179 nan 8.210 nan 0.000 0.409 247 Y N 0.918 121.183 120.300 -0.059 0.000 2.207 247 Y HA -0.261 4.300 4.550 0.019 0.000 0.287 247 Y C 2.557 178.376 175.900 -0.135 0.000 1.156 247 Y CA 1.121 59.152 58.100 -0.114 0.000 1.182 247 Y CB -1.167 37.239 38.460 -0.090 0.000 0.979 247 Y HN 0.321 nan 8.280 nan 0.000 0.521 248 E N 0.780 121.000 120.200 0.034 0.000 2.153 248 E HA -0.208 4.153 4.350 0.019 0.000 0.194 248 E C 1.733 178.308 176.600 -0.043 0.000 0.988 248 E CA 1.259 57.652 56.400 -0.012 0.000 0.811 248 E CB 0.030 29.721 29.700 -0.015 0.000 0.746 248 E HN 0.458 nan 8.360 nan 0.000 0.466 249 K N 0.230 120.602 120.400 -0.046 0.000 2.031 249 K HA -0.068 4.263 4.320 0.019 0.000 0.205 249 K C 2.176 178.646 176.600 -0.216 0.000 1.049 249 K CA 1.332 57.608 56.287 -0.019 0.000 0.939 249 K CB -0.088 32.474 32.500 0.105 0.000 0.717 249 K HN 0.148 nan 8.250 nan 0.000 0.438 250 I N 1.070 121.339 120.570 -0.501 0.000 2.163 250 I HA -0.261 3.920 4.170 0.019 0.000 0.243 250 I C 2.193 178.083 176.117 -0.379 0.000 1.085 250 I CA 1.244 62.064 61.300 -0.800 0.000 1.347 250 I CB -0.373 37.277 38.000 -0.583 0.000 1.044 250 I HN 0.046 nan 8.210 nan 0.000 0.408 251 V N -1.531 118.237 119.914 -0.244 0.000 3.305 251 V HA -0.095 4.037 4.120 0.019 0.000 0.269 251 V C 2.343 178.383 176.094 -0.090 0.000 1.157 251 V CA 1.452 63.649 62.300 -0.172 0.000 1.157 251 V CB -0.841 30.896 31.823 -0.143 0.000 0.772 251 V HN 0.522 nan 8.190 nan 0.000 0.498 252 S N 0.641 116.305 115.700 -0.061 0.000 2.406 252 S HA 0.204 4.686 4.470 0.019 0.000 0.228 252 S C 1.967 176.577 174.600 0.017 0.000 1.020 252 S CA 1.287 59.478 58.200 -0.015 0.000 0.965 252 S CB -0.389 62.811 63.200 0.001 0.000 0.798 252 S HN 1.875 nan 8.310 nan 0.000 0.488 253 G N 0.593 109.426 108.800 0.055 0.000 2.175 253 G HA2 -0.174 3.798 3.960 0.019 0.000 0.244 253 G HA3 -0.174 3.798 3.960 0.019 0.000 0.244 253 G C -0.097 174.867 174.900 0.107 0.000 0.982 253 G CA 0.170 45.328 45.100 0.096 0.000 0.641 253 G HN 0.518 nan 8.290 nan 0.000 0.527 254 K N 0.378 120.841 120.400 0.104 0.000 2.110 254 K HA 0.791 5.122 4.320 0.019 0.000 0.263 254 K C 0.266 176.911 176.600 0.075 0.000 0.975 254 K CA -0.401 55.922 56.287 0.061 0.000 0.895 254 K CB 2.338 34.849 32.500 0.018 0.000 1.060 254 K HN 0.932 nan 8.250 nan 0.000 0.448 255 V N -0.561 119.289 119.914 -0.107 0.000 2.969 255 V HA 0.579 4.711 4.120 0.019 0.000 0.304 255 V C -0.517 175.221 176.094 -0.592 0.000 1.192 255 V CA -1.208 60.866 62.300 -0.378 0.000 0.962 255 V CB 2.330 33.879 31.823 -0.456 0.000 1.045 255 V HN 0.587 nan 8.190 nan 0.000 0.428 256 R N 2.040 122.141 120.500 -0.664 0.000 2.637 256 R HA 0.748 5.099 4.340 0.019 0.000 0.291 256 R C -1.867 174.010 176.300 -0.706 0.000 0.963 256 R CA -0.447 55.307 56.100 -0.577 0.000 0.901 256 R CB 2.352 32.482 30.300 -0.283 0.000 1.160 256 R HN 0.714 nan 8.270 nan 0.000 0.457 257 F N 1.906 121.760 119.950 -0.160 0.000 2.508 257 F HA 0.417 4.955 4.527 0.019 0.000 0.325 257 F C -1.628 173.852 175.800 -0.534 0.000 1.090 257 F CA -2.760 54.970 58.000 -0.449 0.000 0.945 257 F CB 0.807 39.587 39.000 -0.366 0.000 1.156 257 F HN 0.253 nan 8.300 nan 0.000 0.463 258 P HA -0.012 nan 4.420 nan 0.000 0.266 258 P C 0.714 177.741 177.300 -0.455 0.000 1.186 258 P CA 0.273 62.978 63.100 -0.659 0.000 0.767 258 P CB 0.571 31.575 31.700 -1.160 0.000 0.820 259 S N 1.694 117.212 115.700 -0.305 0.000 2.399 259 S HA -0.235 4.247 4.470 0.019 0.000 0.231 259 S C 1.575 176.146 174.600 -0.047 0.000 1.022 259 S CA 1.488 59.611 58.200 -0.128 0.000 0.983 259 S CB -1.275 61.880 63.200 -0.075 0.000 0.803 259 S HN 0.688 nan 8.310 nan 0.000 0.480 260 H N -0.193 118.901 119.070 0.040 0.000 2.546 260 H HA 0.309 4.878 4.556 0.022 0.000 0.277 260 H C 0.020 175.451 175.328 0.172 0.000 1.004 260 H CA -0.681 55.418 56.048 0.085 0.000 1.231 260 H CB -1.117 28.688 29.762 0.072 0.000 1.382 260 H HN 0.315 nan 8.280 nan 0.000 0.580 261 F N 3.047 123.071 119.950 0.123 0.000 2.602 261 F HA 0.063 4.601 4.527 0.019 0.000 0.385 261 F C 1.162 176.939 175.800 -0.038 0.000 1.063 261 F CA -0.272 57.737 58.000 0.015 0.000 1.233 261 F CB 0.004 38.897 39.000 -0.178 0.000 1.067 261 F HN 0.316 nan 8.300 nan 0.000 0.564 262 S N 1.612 117.359 115.700 0.078 0.000 2.569 262 S HA 0.041 4.522 4.470 0.019 0.000 0.274 262 S C 1.296 175.882 174.600 -0.023 0.000 1.353 262 S CA -0.158 58.061 58.200 0.031 0.000 1.023 262 S CB 0.830 64.058 63.200 0.046 0.000 0.876 262 S HN 0.713 nan 8.310 nan 0.000 0.540 263 S N 0.775 116.469 115.700 -0.010 0.000 2.428 263 S HA -0.102 4.380 4.470 0.019 0.000 0.230 263 S C 1.089 175.665 174.600 -0.039 0.000 1.014 263 S CA 0.957 59.136 58.200 -0.035 0.000 0.957 263 S CB -0.674 62.521 63.200 -0.009 0.000 0.784 263 S HN 0.761 nan 8.310 nan 0.000 0.499 264 D N 1.487 121.896 120.400 0.016 0.000 2.117 264 D HA -0.018 4.633 4.640 0.019 0.000 0.197 264 D C 1.846 178.144 176.300 -0.003 0.000 0.987 264 D CA 0.868 54.928 54.000 0.101 0.000 0.829 264 D CB -0.465 40.455 40.800 0.199 0.000 0.961 264 D HN 0.379 nan 8.370 nan 0.000 0.460 265 L N 1.326 122.411 121.223 -0.230 0.000 2.027 265 L HA -0.116 4.236 4.340 0.019 0.000 0.206 265 L C 1.816 178.306 176.870 -0.633 0.000 1.074 265 L CA 1.812 56.204 54.840 -0.747 0.000 0.745 265 L CB -0.470 41.054 42.059 -0.891 0.000 0.898 265 L HN -0.155 nan 8.230 nan 0.000 0.433 266 K N -0.425 119.662 120.400 -0.523 0.000 2.113 266 K HA -0.248 4.084 4.320 0.019 0.000 0.208 266 K C 1.854 178.148 176.600 -0.511 0.000 1.047 266 K CA 1.835 57.644 56.287 -0.797 0.000 0.928 266 K CB -0.364 31.719 32.500 -0.696 0.000 0.716 266 K HN 0.515 nan 8.250 nan 0.000 0.446 267 D N 0.745 120.981 120.400 -0.274 0.000 2.097 267 D HA -0.118 4.534 4.640 0.019 0.000 0.197 267 D C 1.814 177.938 176.300 -0.293 0.000 0.984 267 D CA 0.613 54.524 54.000 -0.150 0.000 0.826 267 D CB 0.074 40.907 40.800 0.055 0.000 0.973 267 D HN 0.036 nan 8.370 nan 0.000 0.460 268 L N -0.027 120.915 121.223 -0.467 0.000 2.042 268 L HA -0.155 4.197 4.340 0.019 0.000 0.210 268 L C 1.951 178.559 176.870 -0.438 0.000 1.076 268 L CA 0.950 55.356 54.840 -0.723 0.000 0.749 268 L CB -0.196 41.434 42.059 -0.716 0.000 0.893 268 L HN 0.232 nan 8.230 nan 0.000 0.432 269 L N -0.290 120.711 121.223 -0.371 0.000 2.109 269 L HA -0.134 4.217 4.340 0.019 0.000 0.207 269 L C 2.672 179.505 176.870 -0.063 0.000 1.086 269 L CA 1.553 56.285 54.840 -0.179 0.000 0.760 269 L CB -0.773 41.228 42.059 -0.096 0.000 0.910 269 L HN 0.165 nan 8.230 nan 0.000 0.437 270 R N -0.833 119.627 120.500 -0.067 0.000 2.189 270 R HA -0.080 4.271 4.340 0.019 0.000 0.218 270 R C 1.707 177.951 176.300 -0.094 0.000 1.074 270 R CA 1.178 57.288 56.100 0.017 0.000 0.991 270 R CB -0.275 30.058 30.300 0.055 0.000 0.883 270 R HN 0.503 nan 8.270 nan 0.000 0.457 271 N N -0.374 118.163 118.700 -0.271 0.000 2.395 271 N HA -0.054 4.698 4.740 0.019 0.000 0.175 271 N C 1.117 176.531 175.510 -0.159 0.000 1.029 271 N CA 0.273 53.070 53.050 -0.422 0.000 0.897 271 N CB 0.204 37.944 38.487 -1.245 0.000 0.991 271 N HN -0.024 nan 8.380 nan 0.000 0.441 272 L N 0.435 121.600 121.223 -0.097 0.000 2.127 272 L HA 0.144 4.496 4.340 0.019 0.000 0.203 272 L C 0.730 177.619 176.870 0.032 0.000 1.080 272 L CA 1.213 56.089 54.840 0.061 0.000 0.768 272 L CB -0.391 41.701 42.059 0.055 0.000 0.924 272 L HN 0.194 nan 8.230 nan 0.000 0.444 273 L N 0.452 121.594 121.223 -0.136 0.000 2.998 273 L HA 0.155 4.506 4.340 0.019 0.000 0.234 273 L C 0.091 177.009 176.870 0.079 0.000 1.350 273 L CA -0.267 54.324 54.840 -0.415 0.000 1.202 273 L CB -0.359 41.412 42.059 -0.480 0.000 1.583 273 L HN 0.173 nan 8.230 nan 0.000 0.456 274 Q N 0.112 120.082 119.800 0.283 0.000 2.349 274 Q HA 0.091 4.442 4.340 0.019 0.000 0.254 274 Q C 0.603 176.867 176.000 0.441 0.000 0.980 274 Q CA 0.151 56.132 55.803 0.298 0.000 0.924 274 Q CB 1.726 30.583 28.738 0.197 0.000 1.209 274 Q HN 0.154 nan 8.270 nan 0.000 0.445 275 V N 3.337 123.484 119.914 0.388 0.000 2.626 275 V HA -0.087 4.044 4.120 0.019 0.000 0.252 275 V C 0.118 176.251 176.094 0.065 0.000 1.067 275 V CA 1.848 64.281 62.300 0.222 0.000 1.081 275 V CB -0.062 31.845 31.823 0.140 0.000 0.686 275 V HN 0.900 nan 8.190 nan 0.000 0.468 276 D N -0.185 120.272 120.400 0.095 0.000 2.347 276 D HA 0.136 4.787 4.640 0.019 0.000 0.235 276 D C 1.225 177.575 176.300 0.084 0.000 1.149 276 D CA -0.363 53.670 54.000 0.055 0.000 0.850 276 D CB 1.042 41.874 40.800 0.054 0.000 1.061 276 D HN 0.322 nan 8.370 nan 0.000 0.487 277 L N 2.195 123.452 121.223 0.057 0.000 2.265 277 L HA -0.005 4.347 4.340 0.019 0.000 0.215 277 L C 1.746 178.676 176.870 0.100 0.000 1.117 277 L CA 1.576 56.470 54.840 0.090 0.000 0.782 277 L CB -1.270 40.817 42.059 0.048 0.000 0.914 277 L HN 0.386 nan 8.230 nan 0.000 0.441 278 T N -4.064 110.534 114.554 0.072 0.000 3.160 278 T HA 0.085 4.447 4.350 0.019 0.000 0.257 278 T C 1.338 176.091 174.700 0.089 0.000 1.147 278 T CA 0.589 62.731 62.100 0.069 0.000 1.064 278 T CB -0.171 68.724 68.868 0.045 0.000 0.949 278 T HN 0.462 nan 8.240 nan 0.000 0.526 279 K N -0.022 120.447 120.400 0.115 0.000 2.438 279 K HA 0.287 4.619 4.320 0.019 0.000 0.206 279 K C 0.590 177.309 176.600 0.198 0.000 1.081 279 K CA -0.426 55.945 56.287 0.140 0.000 1.053 279 K CB 0.799 33.367 32.500 0.113 0.000 0.908 279 K HN 0.197 nan 8.250 nan 0.000 0.556 280 R N 1.035 121.663 120.500 0.213 0.000 2.340 280 R HA 0.132 4.483 4.340 0.019 0.000 0.300 280 R C -0.741 175.755 176.300 0.327 0.000 1.069 280 R CA -0.449 55.815 56.100 0.273 0.000 0.984 280 R CB 0.301 30.782 30.300 0.302 0.000 1.003 280 R HN -0.221 nan 8.270 nan 0.000 0.459 281 F N 3.251 123.225 119.950 0.040 0.000 2.572 281 F HA 0.170 4.709 4.527 0.019 0.000 0.370 281 F C 1.700 177.373 175.800 -0.212 0.000 1.103 281 F CA 1.479 59.437 58.000 -0.069 0.000 1.286 281 F CB 1.101 40.055 39.000 -0.077 0.000 1.105 281 F HN 0.896 nan 8.300 nan 0.000 0.583 282 G N 3.066 111.635 108.800 -0.386 0.000 2.345 282 G HA2 -0.350 3.622 3.960 0.019 0.000 0.218 282 G HA3 -0.350 3.622 3.960 0.019 0.000 0.218 282 G C 0.848 175.659 174.900 -0.148 0.000 1.058 282 G CA 0.334 44.888 45.100 -0.911 0.000 0.632 282 G HN 0.653 nan 8.290 nan 0.000 0.508 283 N N 0.202 118.935 118.700 0.056 0.000 2.235 283 N HA 0.469 5.220 4.740 0.019 0.000 0.231 283 N C 0.732 176.279 175.510 0.061 0.000 1.177 283 N CA -0.145 52.984 53.050 0.132 0.000 0.874 283 N CB 0.108 38.718 38.487 0.204 0.000 1.097 283 N HN 0.517 nan 8.380 nan 0.000 0.518 284 L N 0.251 121.473 121.223 -0.003 0.000 2.472 284 L HA 0.292 4.644 4.340 0.019 0.000 0.256 284 L C 1.848 178.693 176.870 -0.043 0.000 1.111 284 L CA -0.599 54.229 54.840 -0.020 0.000 0.800 284 L CB 0.504 42.529 42.059 -0.057 0.000 1.286 284 L HN 0.074 nan 8.230 nan 0.000 0.479 285 K N 0.185 120.563 120.400 -0.037 0.000 2.209 285 K HA -0.127 4.204 4.320 0.019 0.000 0.204 285 K C 1.006 177.574 176.600 -0.053 0.000 1.048 285 K CA 1.507 57.774 56.287 -0.033 0.000 0.940 285 K CB 0.030 32.517 32.500 -0.021 0.000 0.729 285 K HN 0.535 nan 8.250 nan 0.000 0.451 286 N N 0.557 119.201 118.700 -0.093 0.000 2.336 286 N HA 0.014 4.766 4.740 0.019 0.000 0.189 286 N C 0.919 176.344 175.510 -0.143 0.000 1.113 286 N CA 0.789 53.770 53.050 -0.115 0.000 0.858 286 N CB 0.641 39.041 38.487 -0.146 0.000 0.970 286 N HN 0.464 nan 8.380 nan 0.000 0.471 287 G N 1.181 109.901 108.800 -0.134 0.000 2.622 287 G HA2 -0.376 3.595 3.960 0.019 0.000 0.307 287 G HA3 -0.376 3.595 3.960 0.019 0.000 0.307 287 G C 0.909 175.651 174.900 -0.264 0.000 1.226 287 G CA 0.464 45.488 45.100 -0.126 0.000 0.997 287 G HN 0.223 nan 8.290 nan 0.000 0.551 288 V N 2.058 121.836 119.914 -0.227 0.000 3.217 288 V HA 0.025 4.156 4.120 0.019 0.000 0.264 288 V C 2.355 178.227 176.094 -0.369 0.000 1.135 288 V CA 2.224 64.299 62.300 -0.375 0.000 1.142 288 V CB -0.538 31.175 31.823 -0.183 0.000 0.754 288 V HN 0.596 nan 8.190 nan 0.000 0.484 289 N N 0.658 119.186 118.700 -0.286 0.000 2.396 289 N HA -0.111 4.640 4.740 0.019 0.000 0.180 289 N C 1.288 176.652 175.510 -0.243 0.000 1.028 289 N CA 1.367 54.265 53.050 -0.254 0.000 0.893 289 N CB -0.202 38.176 38.487 -0.182 0.000 0.967 289 N HN 0.537 nan 8.380 nan 0.000 0.440 290 D N 0.810 120.985 120.400 -0.376 0.000 2.218 290 D HA -0.056 4.596 4.640 0.019 0.000 0.204 290 D C 1.970 178.118 176.300 -0.254 0.000 0.976 290 D CA 0.555 54.215 54.000 -0.566 0.000 0.853 290 D CB 0.121 40.123 40.800 -1.330 0.000 0.939 290 D HN 0.362 nan 8.370 nan 0.000 0.481 291 I N 0.474 120.929 120.570 -0.192 0.000 2.296 291 I HA -0.134 4.047 4.170 0.019 0.000 0.242 291 I C 2.251 178.450 176.117 0.137 0.000 1.087 291 I CA 0.612 61.957 61.300 0.074 0.000 1.393 291 I CB 0.008 37.920 38.000 -0.147 0.000 1.093 291 I HN -0.198 nan 8.210 nan 0.000 0.421 292 K N 0.777 121.067 120.400 -0.183 0.000 2.152 292 K HA -0.138 4.193 4.320 0.019 0.000 0.206 292 K C 1.337 178.064 176.600 0.212 0.000 1.048 292 K CA 1.275 57.392 56.287 -0.283 0.000 0.933 292 K CB -0.143 31.845 32.500 -0.853 0.000 0.721 292 K HN 0.233 nan 8.250 nan 0.000 0.447 293 N N -0.039 118.751 118.700 0.150 0.000 2.336 293 N HA -0.069 4.683 4.740 0.019 0.000 0.189 293 N C 0.031 175.716 175.510 0.292 0.000 1.113 293 N CA 0.233 53.404 53.050 0.202 0.000 0.858 293 N CB -0.015 38.516 38.487 0.074 0.000 0.970 293 N HN 0.254 nan 8.380 nan 0.000 0.471 294 H N 1.272 120.551 119.070 0.348 0.000 2.771 294 H HA 0.046 4.613 4.556 0.019 0.000 0.364 294 H C 0.685 176.217 175.328 0.339 0.000 1.133 294 H CA 0.661 56.935 56.048 0.377 0.000 1.423 294 H CB 1.183 31.242 29.762 0.495 0.000 1.425 294 H HN -0.108 nan 8.280 nan 0.000 0.606 295 K N 2.820 123.019 120.400 -0.335 0.000 2.152 295 K HA -0.192 4.140 4.320 0.019 0.000 0.206 295 K C 1.894 178.539 176.600 0.075 0.000 1.048 295 K CA 1.525 57.740 56.287 -0.120 0.000 0.933 295 K CB -0.132 32.242 32.500 -0.210 0.000 0.721 295 K HN 0.592 nan 8.250 nan 0.000 0.447 296 W N 0.193 121.526 121.300 0.054 0.000 2.350 296 W HA -0.155 4.516 4.660 0.018 0.000 0.289 296 W C 0.789 177.176 176.519 -0.220 0.000 1.215 296 W CA 1.360 58.654 57.345 -0.086 0.000 1.236 296 W CB -0.060 29.309 29.460 -0.151 0.000 1.130 296 W HN -0.027 nan 8.180 nan 0.000 0.541 297 F N -0.291 119.781 119.950 0.205 0.000 2.693 297 F HA 0.269 4.807 4.527 0.018 0.000 0.303 297 F C 2.122 177.890 175.800 -0.053 0.000 1.097 297 F CA 0.528 58.538 58.000 0.017 0.000 1.330 297 F CB -0.987 38.210 39.000 0.329 0.000 1.067 297 F HN -0.088 nan 8.300 nan 0.000 0.565 298 A N -0.026 122.849 122.820 0.092 0.000 2.076 298 A HA -0.197 4.134 4.320 0.019 0.000 0.220 298 A C 2.195 179.762 177.584 -0.029 0.000 1.160 298 A CA 2.132 54.203 52.037 0.055 0.000 0.653 298 A CB -1.148 17.864 19.000 0.020 0.000 0.801 298 A HN 0.368 nan 8.150 nan 0.000 0.455 299 T N -3.867 110.617 114.554 -0.117 0.000 3.086 299 T HA 0.154 4.516 4.350 0.019 0.000 0.250 299 T C 0.487 175.071 174.700 -0.194 0.000 1.074 299 T CA 0.497 62.508 62.100 -0.149 0.000 0.988 299 T CB -0.396 68.363 68.868 -0.181 0.000 0.988 299 T HN 0.151 nan 8.240 nan 0.000 0.530 300 T N 3.554 117.953 114.554 -0.259 0.000 2.761 300 T HA 0.214 4.576 4.350 0.019 0.000 0.296 300 T C -0.404 174.028 174.700 -0.446 0.000 0.934 300 T CA -0.373 61.452 62.100 -0.458 0.000 1.091 300 T CB 0.879 69.246 68.868 -0.835 0.000 0.896 300 T HN 0.203 nan 8.240 nan 0.000 0.515 301 D N 2.583 122.813 120.400 -0.285 0.000 2.453 301 D HA 0.114 4.765 4.640 0.019 0.000 0.223 301 D C 0.466 176.701 176.300 -0.107 0.000 1.183 301 D CA -0.718 53.199 54.000 -0.139 0.000 0.933 301 D CB 0.175 40.948 40.800 -0.046 0.000 1.038 301 D HN 0.613 nan 8.370 nan 0.000 0.513 302 W N 2.781 124.103 121.300 0.036 0.000 2.325 302 W HA -0.158 4.516 4.660 0.022 0.000 0.299 302 W C 2.128 178.678 176.519 0.053 0.000 1.215 302 W CA 0.176 57.541 57.345 0.033 0.000 1.244 302 W CB -0.208 29.250 29.460 -0.004 0.000 1.140 302 W HN 0.432 nan 8.180 nan 0.000 0.523 303 I N -0.239 120.473 120.570 0.237 0.000 2.353 303 I HA -0.220 3.962 4.170 0.019 0.000 0.248 303 I C 2.532 178.746 176.117 0.161 0.000 1.119 303 I CA 1.284 62.675 61.300 0.153 0.000 1.417 303 I CB -0.652 37.396 38.000 0.080 0.000 1.078 303 I HN -0.033 nan 8.210 nan 0.000 0.421 304 A N 0.427 123.321 122.820 0.123 0.000 2.014 304 A HA -0.077 4.255 4.320 0.019 0.000 0.218 304 A C 2.227 179.907 177.584 0.161 0.000 1.163 304 A CA 1.097 53.199 52.037 0.108 0.000 0.652 304 A CB -0.608 18.434 19.000 0.070 0.000 0.808 304 A HN 0.338 nan 8.150 nan 0.000 0.449 305 I N -1.933 118.753 120.570 0.192 0.000 2.202 305 I HA -0.244 3.937 4.170 0.019 0.000 0.242 305 I C 2.358 178.672 176.117 0.329 0.000 1.091 305 I CA 1.520 62.986 61.300 0.277 0.000 1.368 305 I CB -0.348 37.747 38.000 0.159 0.000 1.058 305 I HN 0.533 nan 8.210 nan 0.000 0.410 306 Y N 1.571 121.964 120.300 0.154 0.000 2.151 306 Y HA -0.341 4.221 4.550 0.021 0.000 0.284 306 Y C 2.352 178.147 175.900 -0.175 0.000 1.166 306 Y CA 1.877 59.956 58.100 -0.035 0.000 1.163 306 Y CB -0.268 38.120 38.460 -0.119 0.000 0.974 306 Y HN 0.217 nan 8.280 nan 0.000 0.511 307 Q N 0.060 119.799 119.800 -0.102 0.000 2.444 307 Q HA 0.057 4.409 4.340 0.019 0.000 0.206 307 Q C 0.023 175.874 176.000 -0.249 0.000 0.948 307 Q CA 0.332 56.014 55.803 -0.202 0.000 0.946 307 Q CB 0.142 28.869 28.738 -0.017 0.000 1.027 307 Q HN 0.416 nan 8.270 nan 0.000 0.513 308 R N 0.237 120.602 120.500 -0.224 0.000 3.641 308 R HA -0.213 4.139 4.340 0.019 0.000 0.286 308 R C 0.370 176.634 176.300 -0.059 0.000 1.153 308 R CA 1.245 57.120 56.100 -0.375 0.000 0.775 308 R CB -1.905 27.882 30.300 -0.855 0.000 1.215 308 R HN 0.331 nan 8.270 nan 0.000 0.474 309 K N -0.755 119.681 120.400 0.061 0.000 2.397 309 K HA 0.199 4.530 4.320 0.019 0.000 0.202 309 K C 0.158 176.830 176.600 0.120 0.000 1.022 309 K CA -0.180 56.147 56.287 0.067 0.000 1.141 309 K CB 0.846 33.358 32.500 0.020 0.000 0.857 309 K HN 0.002 nan 8.250 nan 0.000 0.514 310 V N 3.397 123.455 119.914 0.241 0.000 2.465 310 V HA 0.055 4.186 4.120 0.019 0.000 0.279 310 V C 0.049 176.209 176.094 0.109 0.000 1.045 310 V CA -0.810 61.583 62.300 0.155 0.000 0.938 310 V CB 1.177 33.115 31.823 0.192 0.000 0.986 310 V HN 0.446 nan 8.190 nan 0.000 0.467 311 E N 4.366 124.528 120.200 -0.064 0.000 2.324 311 E HA 0.508 4.869 4.350 0.019 0.000 0.271 311 E C 0.064 176.400 176.600 -0.439 0.000 1.028 311 E CA -0.447 55.864 56.400 -0.148 0.000 0.890 311 E CB 1.128 30.751 29.700 -0.129 0.000 1.004 311 E HN 0.780 nan 8.360 nan 0.000 0.431 312 A N 5.201 127.730 122.820 -0.484 0.000 2.445 312 A HA 0.192 4.524 4.320 0.019 0.000 0.242 312 A C -1.251 175.922 177.584 -0.686 0.000 1.075 312 A CA -1.163 50.320 52.037 -0.922 0.000 0.777 312 A CB 0.010 18.702 19.000 -0.513 0.000 1.013 312 A HN 0.818 nan 8.150 nan 0.000 0.493 313 P HA 0.063 nan 4.420 nan 0.000 0.237 313 P C -0.368 176.879 177.300 -0.089 0.000 1.178 313 P CA 0.928 63.766 63.100 -0.436 0.000 0.766 313 P CB -0.125 31.258 31.700 -0.529 0.000 0.876 314 F N 0.117 119.883 119.950 -0.306 0.000 2.669 314 F HA 0.488 5.020 4.527 0.009 0.000 0.315 314 F C -2.138 173.583 175.800 -0.133 0.000 1.109 314 F CA -1.167 56.748 58.000 -0.141 0.000 1.028 314 F CB 1.020 40.033 39.000 0.021 0.000 1.287 314 F HN -0.360 nan 8.300 nan 0.000 0.452 315 I N 7.067 127.088 120.570 -0.915 0.000 2.548 315 I HA 0.392 4.574 4.170 0.019 0.000 0.287 315 I C -2.370 173.223 176.117 -0.873 0.000 1.103 315 I CA -1.707 59.158 61.300 -0.725 0.000 1.049 315 I CB 2.416 40.226 38.000 -0.318 0.000 1.232 315 I HN 0.393 nan 8.210 nan 0.000 0.429 316 P HA 0.313 nan 4.420 nan 0.000 0.276 316 P C -0.994 176.248 177.300 -0.097 0.000 1.244 316 P CA -0.571 62.324 63.100 -0.342 0.000 0.801 316 P CB 1.307 32.934 31.700 -0.123 0.000 1.006 317 K N 0.556 120.969 120.400 0.023 0.000 2.087 317 K HA 0.506 4.838 4.320 0.019 0.000 0.255 317 K C -0.012 176.725 176.600 0.229 0.000 0.988 317 K CA -0.364 55.999 56.287 0.126 0.000 0.915 317 K CB 0.199 32.745 32.500 0.077 0.000 1.043 317 K HN 0.432 nan 8.250 nan 0.000 0.457 318 F N -0.764 119.187 119.950 0.001 0.000 2.585 318 F HA 0.680 5.209 4.527 0.003 0.000 0.350 318 F C -0.831 174.986 175.800 0.029 0.000 1.074 318 F CA -1.021 56.993 58.000 0.022 0.000 1.032 318 F CB 1.106 40.113 39.000 0.012 0.000 1.330 318 F HN 0.190 nan 8.300 nan 0.000 0.495 319 K N 1.605 121.982 120.400 -0.038 0.000 2.897 319 K HA 0.396 4.728 4.320 0.019 0.000 0.243 319 K C 0.008 176.577 176.600 -0.051 0.000 1.189 319 K CA 0.168 56.361 56.287 -0.158 0.000 1.032 319 K CB 0.982 33.455 32.500 -0.045 0.000 1.302 319 K HN 1.237 nan 8.250 nan 0.000 0.568 320 G N 3.670 112.411 108.800 -0.098 0.000 2.581 320 G HA2 -0.283 3.689 3.960 0.019 0.000 0.291 320 G HA3 -0.283 3.689 3.960 0.019 0.000 0.291 320 G C -2.213 172.777 174.900 0.149 0.000 1.277 320 G CA -0.609 44.529 45.100 0.064 0.000 0.959 320 G HN 0.391 nan 8.290 nan 0.000 0.554 321 P HA 0.401 nan 4.420 nan 0.000 0.270 321 P C 0.521 177.680 177.300 -0.235 0.000 1.242 321 P CA 1.592 64.654 63.100 -0.063 0.000 0.768 321 P CB 0.304 31.993 31.700 -0.019 0.000 0.820 322 G N 3.070 111.771 108.800 -0.165 0.000 2.353 322 G HA2 -0.165 3.806 3.960 0.019 0.000 0.294 322 G HA3 -0.165 3.806 3.960 0.019 0.000 0.294 322 G C -0.093 174.782 174.900 -0.042 0.000 1.077 322 G CA -0.034 44.935 45.100 -0.218 0.000 1.098 322 G HN 0.783 nan 8.290 nan 0.000 0.511 323 D N -1.347 119.128 120.400 0.126 0.000 2.478 323 D HA 0.624 5.275 4.640 0.019 0.000 0.263 323 D C 1.175 177.634 176.300 0.265 0.000 1.153 323 D CA 0.165 54.252 54.000 0.146 0.000 1.038 323 D CB 1.046 41.916 40.800 0.118 0.000 1.120 323 D HN 0.504 nan 8.370 nan 0.000 0.564 324 T N -3.725 110.976 114.554 0.244 0.000 3.040 324 T HA 0.104 4.466 4.350 0.019 0.000 0.266 324 T C 1.326 176.243 174.700 0.361 0.000 1.005 324 T CA 0.258 62.553 62.100 0.324 0.000 0.906 324 T CB -0.344 68.646 68.868 0.203 0.000 1.082 324 T HN 0.264 nan 8.240 nan 0.000 0.531 325 S N 3.034 118.890 115.700 0.260 0.000 2.374 325 S HA -0.134 4.348 4.470 0.019 0.000 0.227 325 S C 1.815 176.514 174.600 0.165 0.000 1.037 325 S CA 1.323 59.633 58.200 0.184 0.000 1.024 325 S CB -0.500 62.787 63.200 0.144 0.000 0.861 325 S HN 0.584 nan 8.310 nan 0.000 0.456 326 N N 0.500 119.299 118.700 0.164 0.000 2.571 326 N HA 0.143 4.894 4.740 0.019 0.000 0.189 326 N C -0.405 174.961 175.510 -0.241 0.000 1.154 326 N CA 0.516 53.543 53.050 -0.038 0.000 0.907 326 N CB -0.061 38.368 38.487 -0.097 0.000 0.977 326 N HN 0.336 nan 8.380 nan 0.000 0.449 327 F N 0.350 120.386 119.950 0.142 0.000 2.523 327 F HA 0.283 4.824 4.527 0.024 0.000 0.329 327 F C 0.968 176.835 175.800 0.110 0.000 1.061 327 F CA -1.080 57.016 58.000 0.160 0.000 0.967 327 F CB 0.983 40.118 39.000 0.224 0.000 1.218 327 F HN -0.259 nan 8.300 nan 0.000 0.480 328 D N 0.013 120.593 120.400 0.300 0.000 2.414 328 D HA 0.182 4.834 4.640 0.019 0.000 0.259 328 D C -1.013 175.268 176.300 -0.031 0.000 1.269 328 D CA 0.178 54.189 54.000 0.018 0.000 1.028 328 D CB 0.452 41.113 40.800 -0.232 0.000 1.093 328 D HN 0.288 nan 8.370 nan 0.000 0.545 329 D N -0.229 120.031 120.400 -0.233 0.000 2.408 329 D HA 0.261 4.912 4.640 0.019 0.000 0.243 329 D C -0.654 175.469 176.300 -0.294 0.000 1.075 329 D CA -0.232 53.697 54.000 -0.119 0.000 0.832 329 D CB 0.657 41.431 40.800 -0.043 0.000 1.162 329 D HN 0.215 nan 8.370 nan 0.000 0.515 330 Y N -0.042 120.297 120.300 0.066 0.000 2.602 330 Y HA 0.284 4.845 4.550 0.019 0.000 0.330 330 Y C 1.162 177.086 175.900 0.041 0.000 1.114 330 Y CA -0.972 57.159 58.100 0.052 0.000 1.182 330 Y CB 1.085 39.576 38.460 0.052 0.000 1.305 330 Y HN 0.120 nan 8.280 nan 0.000 0.502 331 E N 1.167 121.487 120.200 0.201 0.000 2.354 331 E HA 0.054 4.416 4.350 0.019 0.000 0.269 331 E C -0.795 175.868 176.600 0.106 0.000 1.036 331 E CA -0.273 56.197 56.400 0.117 0.000 0.876 331 E CB 0.591 30.342 29.700 0.086 0.000 1.009 331 E HN 0.474 nan 8.360 nan 0.000 0.416 332 E N 3.310 123.557 120.200 0.077 0.000 2.127 332 E HA 0.098 4.459 4.350 0.019 0.000 0.262 332 E C -0.672 175.955 176.600 0.046 0.000 1.144 332 E CA -0.044 56.394 56.400 0.062 0.000 1.144 332 E CB 0.197 29.931 29.700 0.057 0.000 1.297 332 E HN 0.434 nan 8.360 nan 0.000 0.469 333 E N 1.637 121.862 120.200 0.042 0.000 2.392 333 E HA 0.025 4.386 4.350 0.019 0.000 0.256 333 E C 0.351 176.967 176.600 0.026 0.000 1.145 333 E CA -0.095 56.323 56.400 0.030 0.000 0.929 333 E CB 0.747 30.463 29.700 0.026 0.000 0.998 333 E HN 0.338 nan 8.360 nan 0.000 0.442 334 E N 2.071 122.284 120.200 0.022 0.000 2.248 334 E HA 0.267 4.629 4.350 0.019 0.000 0.272 334 E C -0.443 176.169 176.600 0.021 0.000 1.008 334 E CA -0.665 55.748 56.400 0.022 0.000 0.856 334 E CB 0.872 30.584 29.700 0.020 0.000 1.120 334 E HN 0.283 nan 8.360 nan 0.000 0.397 335 I N 2.371 122.958 120.570 0.029 0.000 2.301 335 I HA 0.229 4.411 4.170 0.019 0.000 0.292 335 I C 0.335 176.473 176.117 0.035 0.000 1.046 335 I CA -0.571 60.752 61.300 0.037 0.000 1.282 335 I CB -0.247 37.795 38.000 0.070 0.000 1.409 335 I HN 0.603 nan 8.210 nan 0.000 0.484 336 R N 5.138 125.653 120.500 0.025 0.000 2.474 336 R HA 0.821 5.172 4.340 0.019 0.000 0.295 336 R C -0.984 175.334 176.300 0.029 0.000 0.980 336 R CA -0.713 55.400 56.100 0.023 0.000 0.934 336 R CB 1.620 31.928 30.300 0.013 0.000 1.101 336 R HN 0.323 nan 8.270 nan 0.000 0.469 340 N N 2.188 120.897 118.700 0.016 0.000 2.417 340 N HA 0.302 5.054 4.740 0.019 0.000 0.300 340 N C -0.408 175.113 175.510 0.019 0.000 1.102 340 N CA -0.456 52.605 53.050 0.017 0.000 0.886 340 N CB 1.839 40.335 38.487 0.015 0.000 1.203 340 N HN 0.174 nan 8.380 nan 0.000 0.496 341 E N 0.982 121.196 120.200 0.024 0.000 2.338 341 E HA 0.025 4.387 4.350 0.019 0.000 0.272 341 E C -0.016 176.600 176.600 0.028 0.000 1.029 341 E CA -0.197 56.221 56.400 0.029 0.000 0.872 341 E CB 0.756 30.478 29.700 0.037 0.000 1.015 341 E HN 0.243 nan 8.360 nan 0.000 0.417 342 K N 2.468 122.883 120.400 0.026 0.000 2.172 342 K HA 0.216 4.547 4.320 0.019 0.000 0.203 342 K C -0.192 176.441 176.600 0.056 0.000 1.040 342 K CA 0.646 56.949 56.287 0.027 0.000 0.974 342 K CB 0.432 32.935 32.500 0.004 0.000 0.857 342 K HN 0.541 nan 8.250 nan 0.000 0.464 343 C N 0.354 119.710 119.300 0.094 0.000 3.517 343 C HA 0.430 4.901 4.460 0.019 0.000 0.202 343 C C 1.370 176.469 174.990 0.180 0.000 1.370 343 C CA -1.267 57.842 59.018 0.150 0.000 1.308 343 C CB 0.274 28.170 27.740 0.260 0.000 1.840 343 C HN 0.567 nan 8.230 nan 0.000 0.525 344 G N 1.736 110.601 108.800 0.108 0.000 2.421 344 G HA2 -0.170 3.801 3.960 0.019 0.000 0.216 344 G HA3 -0.170 3.801 3.960 0.019 0.000 0.216 344 G C 1.628 176.583 174.900 0.091 0.000 1.171 344 G CA 0.878 46.040 45.100 0.103 0.000 0.775 344 G HN 0.642 nan 8.290 nan 0.000 0.543 345 K N 0.457 120.886 120.400 0.047 0.000 1.991 345 K HA -0.107 4.225 4.320 0.019 0.000 0.212 345 K C 2.486 179.061 176.600 -0.042 0.000 1.049 345 K CA 1.677 57.969 56.287 0.007 0.000 0.932 345 K CB -0.204 32.290 32.500 -0.010 0.000 0.717 345 K HN 0.250 nan 8.250 nan 0.000 0.441 346 E N -0.238 119.894 120.200 -0.113 0.000 2.209 346 E HA -0.141 4.221 4.350 0.019 0.000 0.196 346 E C 0.722 176.979 176.600 -0.571 0.000 0.993 346 E CA 1.089 57.271 56.400 -0.363 0.000 0.819 346 E CB 0.015 29.409 29.700 -0.510 0.000 0.745 346 E HN 0.252 nan 8.360 nan 0.000 0.477 347 F N -0.570 119.384 119.950 0.007 0.000 2.735 347 F HA 0.196 4.735 4.527 0.020 0.000 0.304 347 F C 1.618 177.464 175.800 0.077 0.000 1.119 347 F CA -0.192 57.826 58.000 0.031 0.000 1.280 347 F CB 0.283 39.258 39.000 -0.042 0.000 0.994 347 F HN -0.060 nan 8.300 nan 0.000 0.520 348 S N -0.560 115.232 115.700 0.154 0.000 2.419 348 S HA -0.180 4.302 4.470 0.019 0.000 0.233 348 S C 1.544 176.221 174.600 0.129 0.000 1.016 348 S CA 1.381 59.658 58.200 0.128 0.000 0.974 348 S CB -0.246 62.992 63.200 0.064 0.000 0.786 348 S HN 0.541 nan 8.310 nan 0.000 0.492 349 E N -0.314 119.958 120.200 0.120 0.000 2.435 349 E HA 0.214 4.576 4.350 0.019 0.000 0.195 349 E C 0.385 177.060 176.600 0.125 0.000 1.029 349 E CA -0.290 56.158 56.400 0.080 0.000 0.865 349 E CB 0.012 29.723 29.700 0.018 0.000 0.833 349 E HN 0.629 nan 8.360 nan 0.000 0.510 350 F N 0.000 120.001 119.950 0.085 0.000 2.286 350 F HA 0.000 4.538 4.527 0.019 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.080 39.000 0.133 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574