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 2w6p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 1.432 122.658 121.223 0.006 0.000 2.410 2 L HA 0.096 4.364 4.340 -0.119 0.000 0.273 2 L C 1.120 178.000 176.870 0.017 0.000 1.152 2 L CA 0.084 54.931 54.840 0.013 0.000 0.855 2 L CB 0.210 42.279 42.059 0.016 0.000 1.129 2 L HN 0.775 nan 8.230 nan 0.000 0.463 3 D N 2.241 122.653 120.400 0.020 0.000 2.097 3 D HA -0.094 4.474 4.640 -0.119 0.000 0.197 3 D C 0.489 176.804 176.300 0.026 0.000 0.984 3 D CA 1.427 55.439 54.000 0.020 0.000 0.826 3 D CB 0.422 41.234 40.800 0.020 0.000 0.973 3 D HN 0.465 nan 8.370 nan 0.000 0.460 4 K N -0.354 120.068 120.400 0.037 0.000 2.561 4 K HA 0.363 4.612 4.320 -0.119 0.000 0.254 4 K C -1.601 175.033 176.600 0.056 0.000 0.942 4 K CA -0.811 55.502 56.287 0.043 0.000 0.818 4 K CB 1.269 33.797 32.500 0.047 0.000 1.306 4 K HN 0.188 nan 8.250 nan 0.000 0.435 5 I N 0.379 120.976 120.570 0.045 0.000 2.785 5 I HA 0.554 4.653 4.170 -0.119 0.000 0.302 5 I C -1.138 174.997 176.117 0.030 0.000 1.069 5 I CA -1.071 60.254 61.300 0.043 0.000 1.045 5 I CB 2.200 40.224 38.000 0.039 0.000 1.236 5 I HN 0.192 nan 8.210 nan 0.000 0.429 6 V N 5.958 125.880 119.914 0.013 0.000 2.432 6 V HA 0.333 4.382 4.120 -0.119 0.000 0.275 6 V C 0.311 176.418 176.094 0.023 0.000 1.043 6 V CA -0.288 62.016 62.300 0.005 0.000 0.925 6 V CB 1.286 33.086 31.823 -0.039 0.000 0.985 6 V HN 0.512 nan 8.190 nan 0.000 0.466 7 I N 4.748 125.333 120.570 0.025 0.000 2.269 7 I HA 0.307 4.406 4.170 -0.119 0.000 0.293 7 I C 0.944 177.053 176.117 -0.014 0.000 1.106 7 I CA -0.064 61.228 61.300 -0.013 0.000 1.248 7 I CB 0.985 38.955 38.000 -0.050 0.000 1.444 7 I HN 0.683 nan 8.210 nan 0.000 0.497 8 A N 6.184 129.005 122.820 0.001 0.000 3.118 8 A HA 0.322 4.571 4.320 -0.119 0.000 0.256 8 A C 0.186 177.701 177.584 -0.116 0.000 1.667 8 A CA 0.071 52.106 52.037 -0.003 0.000 1.338 8 A CB -0.585 18.468 19.000 0.088 0.000 1.127 8 A HN 0.777 nan 8.150 nan 0.000 0.634 9 N N 0.040 118.607 118.700 -0.222 0.000 3.441 9 N HA 0.409 5.078 4.740 -0.119 0.000 0.313 9 N C -1.021 174.132 175.510 -0.595 0.000 1.526 9 N CA -0.387 52.376 53.050 -0.477 0.000 0.871 9 N CB 1.269 39.533 38.487 -0.371 0.000 1.779 9 N HN 0.659 nan 8.380 nan 0.000 0.529 10 R N -0.861 119.224 120.500 -0.692 0.000 2.810 10 R HA 0.709 4.978 4.340 -0.119 0.000 0.266 10 R C 0.498 176.453 176.300 -0.574 0.000 1.061 10 R CA -0.006 55.718 56.100 -0.626 0.000 0.943 10 R CB 0.292 30.059 30.300 -0.888 0.000 1.237 10 R HN 0.691 nan 8.270 nan 0.000 0.459 11 G N 1.053 109.493 108.800 -0.600 0.000 2.566 11 G HA2 -0.454 3.435 3.960 -0.119 0.000 0.280 11 G HA3 -0.454 3.435 3.960 -0.119 0.000 0.280 11 G C 0.635 175.146 174.900 -0.649 0.000 1.225 11 G CA 1.005 45.516 45.100 -0.982 0.000 0.966 11 G HN 1.008 nan 8.290 nan 0.000 0.560 12 E N -0.315 119.695 120.200 -0.316 0.000 2.072 12 E HA 0.051 4.330 4.350 -0.119 0.000 0.191 12 E C 2.483 178.981 176.600 -0.169 0.000 0.985 12 E CA 2.050 58.407 56.400 -0.072 0.000 0.801 12 E CB -0.168 29.548 29.700 0.027 0.000 0.750 12 E HN 0.801 nan 8.360 nan 0.000 0.452 13 I N 0.892 121.315 120.570 -0.244 0.000 2.315 13 I HA -0.027 4.072 4.170 -0.119 0.000 0.248 13 I C 2.215 178.088 176.117 -0.407 0.000 1.117 13 I CA 1.228 62.340 61.300 -0.314 0.000 1.404 13 I CB -0.657 36.958 38.000 -0.642 0.000 1.071 13 I HN 0.238 nan 8.210 nan 0.000 0.419 14 A N 0.119 122.618 122.820 -0.535 0.000 1.902 14 A HA -0.209 4.040 4.320 -0.119 0.000 0.217 14 A C 2.242 179.507 177.584 -0.530 0.000 1.181 14 A CA 1.995 53.603 52.037 -0.716 0.000 0.623 14 A CB -1.111 17.087 19.000 -1.335 0.000 0.818 14 A HN 0.490 nan 8.150 nan 0.000 0.443 15 L N -0.296 120.712 121.223 -0.358 0.000 2.056 15 L HA -0.096 4.173 4.340 -0.119 0.000 0.207 15 L C 2.404 179.210 176.870 -0.106 0.000 1.078 15 L CA 2.457 57.222 54.840 -0.125 0.000 0.749 15 L CB -0.649 41.381 42.059 -0.049 0.000 0.901 15 L HN 0.417 nan 8.230 nan 0.000 0.433 16 R N 0.151 120.576 120.500 -0.124 0.000 2.096 16 R HA -0.181 4.088 4.340 -0.119 0.000 0.240 16 R C 2.126 178.363 176.300 -0.105 0.000 1.139 16 R CA 2.397 58.452 56.100 -0.073 0.000 0.952 16 R CB -0.868 29.421 30.300 -0.018 0.000 0.854 16 R HN 0.535 nan 8.270 nan 0.000 0.436 17 I N 0.131 120.580 120.570 -0.201 0.000 2.252 17 I HA -0.222 3.877 4.170 -0.119 0.000 0.245 17 I C 2.337 178.376 176.117 -0.129 0.000 1.102 17 I CA 1.071 62.230 61.300 -0.236 0.000 1.385 17 I CB -0.304 37.437 38.000 -0.431 0.000 1.064 17 I HN 0.235 nan 8.210 nan 0.000 0.414 18 L N 0.905 122.068 121.223 -0.100 0.000 2.012 18 L HA -0.255 4.014 4.340 -0.119 0.000 0.210 18 L C 2.813 179.672 176.870 -0.017 0.000 1.073 18 L CA 1.718 56.542 54.840 -0.027 0.000 0.748 18 L CB -0.300 41.775 42.059 0.026 0.000 0.891 18 L HN 0.105 nan 8.230 nan 0.000 0.431 19 R N -0.335 120.152 120.500 -0.021 0.000 2.081 19 R HA -0.148 4.121 4.340 -0.119 0.000 0.235 19 R C 2.351 178.648 176.300 -0.006 0.000 1.131 19 R CA 1.320 57.416 56.100 -0.007 0.000 0.960 19 R CB -0.671 29.628 30.300 -0.002 0.000 0.856 19 R HN 0.561 nan 8.270 nan 0.000 0.436 20 A N 0.816 123.627 122.820 -0.015 0.000 1.883 20 A HA -0.202 4.047 4.320 -0.119 0.000 0.217 20 A C 2.451 180.033 177.584 -0.004 0.000 1.186 20 A CA 1.570 53.602 52.037 -0.009 0.000 0.624 20 A CB -0.923 18.067 19.000 -0.017 0.000 0.822 20 A HN 0.460 nan 8.150 nan 0.000 0.444 21 C N -0.600 118.695 119.300 -0.009 0.000 2.413 21 C HA -0.118 4.271 4.460 -0.119 0.000 0.277 21 C C 2.742 177.734 174.990 0.004 0.000 1.228 21 C CA 1.364 60.382 59.018 0.000 0.000 1.731 21 C CB -1.066 26.674 27.740 0.000 0.000 2.042 21 C HN 0.607 nan 8.230 nan 0.000 0.468 22 K N 0.516 120.917 120.400 0.003 0.000 2.063 22 K HA -0.195 4.053 4.320 -0.119 0.000 0.208 22 K C 1.913 178.517 176.600 0.006 0.000 1.048 22 K CA 1.564 57.854 56.287 0.005 0.000 0.928 22 K CB -0.328 32.175 32.500 0.005 0.000 0.713 22 K HN 0.614 nan 8.250 nan 0.000 0.442 23 E N 0.602 120.806 120.200 0.006 0.000 2.118 23 E HA -0.168 4.110 4.350 -0.119 0.000 0.195 23 E C 1.721 178.325 176.600 0.006 0.000 0.992 23 E CA 0.968 57.372 56.400 0.007 0.000 0.804 23 E CB -0.014 29.691 29.700 0.008 0.000 0.741 23 E HN 0.254 nan 8.360 nan 0.000 0.458 24 L N -0.664 120.563 121.223 0.006 0.000 2.592 24 L HA 0.160 4.429 4.340 -0.119 0.000 0.227 24 L C 1.231 178.105 176.870 0.006 0.000 1.127 24 L CA 0.241 55.085 54.840 0.006 0.000 0.884 24 L CB 0.220 42.283 42.059 0.006 0.000 1.065 24 L HN 0.271 nan 8.230 nan 0.000 0.457 25 G N 1.133 109.936 108.800 0.006 0.000 2.147 25 G HA2 -0.289 3.600 3.960 -0.119 0.000 0.244 25 G HA3 -0.289 3.600 3.960 -0.119 0.000 0.244 25 G C 0.159 175.064 174.900 0.008 0.000 1.005 25 G CA -0.144 44.960 45.100 0.007 0.000 0.713 25 G HN 0.312 nan 8.290 nan 0.000 0.515 26 I N 0.818 121.394 120.570 0.009 0.000 2.352 26 I HA 0.244 4.343 4.170 -0.119 0.000 0.290 26 I C 0.906 177.031 176.117 0.014 0.000 1.036 26 I CA -0.491 60.817 61.300 0.013 0.000 1.336 26 I CB 0.895 38.904 38.000 0.014 0.000 1.407 26 I HN 0.001 nan 8.210 nan 0.000 0.497 27 K N 4.346 124.756 120.400 0.017 0.000 2.382 27 K HA 0.232 4.481 4.320 -0.119 0.000 0.275 27 K C 0.121 176.734 176.600 0.022 0.000 1.009 27 K CA -0.183 56.114 56.287 0.018 0.000 0.970 27 K CB 0.522 33.033 32.500 0.019 0.000 0.934 27 K HN 0.667 nan 8.250 nan 0.000 0.479 28 T N -1.768 112.798 114.554 0.021 0.000 2.823 28 T HA 0.469 4.748 4.350 -0.119 0.000 0.279 28 T C -0.371 174.346 174.700 0.029 0.000 0.998 28 T CA -0.967 61.149 62.100 0.027 0.000 0.994 28 T CB 1.216 70.102 68.868 0.030 0.000 0.960 28 T HN 0.142 nan 8.240 nan 0.000 0.448 29 V N 2.343 122.278 119.914 0.035 0.000 2.350 29 V HA 0.678 4.727 4.120 -0.119 0.000 0.285 29 V C 0.336 176.464 176.094 0.056 0.000 1.014 29 V CA -1.029 61.292 62.300 0.035 0.000 0.831 29 V CB 1.046 32.885 31.823 0.026 0.000 1.000 29 V HN 1.237 nan 8.190 nan 0.000 0.433 30 A N 5.508 128.364 122.820 0.061 0.000 2.316 30 A HA 0.664 4.913 4.320 -0.119 0.000 0.311 30 A C -0.008 177.657 177.584 0.134 0.000 1.339 30 A CA -0.434 51.668 52.037 0.108 0.000 0.960 30 A CB 0.487 19.449 19.000 -0.063 0.000 1.152 30 A HN 1.189 nan 8.150 nan 0.000 0.547 31 V N 2.365 122.347 119.914 0.113 0.000 2.498 31 V HA 0.763 4.812 4.120 -0.119 0.000 0.279 31 V C -0.329 175.827 176.094 0.104 0.000 1.048 31 V CA -0.212 62.101 62.300 0.022 0.000 0.967 31 V CB 0.082 31.878 31.823 -0.045 0.000 0.988 31 V HN 1.076 nan 8.190 nan 0.000 0.473 32 H N 1.521 120.550 119.070 -0.069 0.000 3.016 32 H HA 0.782 5.267 4.556 -0.119 0.000 0.362 32 H C -0.186 174.989 175.328 -0.255 0.000 1.233 32 H CA -0.188 55.821 56.048 -0.065 0.000 1.124 32 H CB 1.101 30.881 29.762 0.029 0.000 1.850 32 H HN 0.910 nan 8.280 nan 0.000 0.549 33 S N 0.543 116.095 115.700 -0.246 0.000 2.614 33 S HA 0.097 4.496 4.470 -0.119 0.000 0.265 33 S C 1.238 175.893 174.600 0.092 0.000 1.303 33 S CA -0.127 57.953 58.200 -0.199 0.000 1.000 33 S CB 0.940 64.075 63.200 -0.107 0.000 0.935 33 S HN 1.036 nan 8.310 nan 0.000 0.551 34 S N 0.923 116.632 115.700 0.015 0.000 2.442 34 S HA -0.075 4.323 4.470 -0.119 0.000 0.236 34 S C 1.725 176.401 174.600 0.126 0.000 1.007 34 S CA 0.619 58.866 58.200 0.079 0.000 0.965 34 S CB -0.999 62.203 63.200 0.003 0.000 0.773 34 S HN 1.130 nan 8.310 nan 0.000 0.504 35 A N 0.910 123.812 122.820 0.136 0.000 2.169 35 A HA 0.153 4.402 4.320 -0.119 0.000 0.212 35 A C 1.233 178.991 177.584 0.290 0.000 1.153 35 A CA 0.746 52.908 52.037 0.209 0.000 0.756 35 A CB -0.081 19.053 19.000 0.224 0.000 0.813 35 A HN 0.401 nan 8.150 nan 0.000 0.471 36 D N -1.238 119.336 120.400 0.289 0.000 2.501 36 D HA 0.138 4.707 4.640 -0.119 0.000 0.226 36 D C 1.447 177.782 176.300 0.059 0.000 1.198 36 D CA -0.096 54.057 54.000 0.256 0.000 0.830 36 D CB 0.070 41.048 40.800 0.297 0.000 1.014 36 D HN 0.366 nan 8.370 nan 0.000 0.496 37 R N 0.533 121.042 120.500 0.015 0.000 2.127 37 R HA -0.092 4.177 4.340 -0.119 0.000 0.238 37 R C 0.339 176.564 176.300 -0.125 0.000 1.134 37 R CA 1.139 57.111 56.100 -0.214 0.000 0.975 37 R CB 0.309 30.597 30.300 -0.020 0.000 0.865 37 R HN -0.029 nan 8.270 nan 0.000 0.447 38 D N 0.139 120.581 120.400 0.071 0.000 2.342 38 D HA 0.063 4.632 4.640 -0.119 0.000 0.221 38 D C -0.071 176.396 176.300 0.279 0.000 1.101 38 D CA 0.011 54.123 54.000 0.187 0.000 0.837 38 D CB 0.209 41.184 40.800 0.291 0.000 0.938 38 D HN 0.203 nan 8.370 nan 0.000 0.508 39 L N 1.316 122.633 121.223 0.156 0.000 2.514 39 L HA -0.026 4.243 4.340 -0.119 0.000 0.280 39 L C 2.072 178.969 176.870 0.046 0.000 1.223 39 L CA 0.157 55.061 54.840 0.107 0.000 0.864 39 L CB 0.975 43.078 42.059 0.074 0.000 1.118 39 L HN -0.119 nan 8.230 nan 0.000 0.494 40 K N 2.048 122.508 120.400 0.100 0.000 2.032 40 K HA -0.254 3.995 4.320 -0.119 0.000 0.209 40 K C 1.955 178.554 176.600 -0.001 0.000 1.048 40 K CA 2.346 58.661 56.287 0.047 0.000 0.927 40 K CB -0.086 32.464 32.500 0.084 0.000 0.712 40 K HN 0.864 nan 8.250 nan 0.000 0.441 41 H N -1.218 117.822 119.070 -0.050 0.000 2.423 41 H HA -0.020 4.466 4.556 -0.115 0.000 0.297 41 H C 1.719 177.012 175.328 -0.058 0.000 1.075 41 H CA 1.171 57.181 56.048 -0.063 0.000 1.342 41 H CB -0.264 29.445 29.762 -0.088 0.000 1.395 41 H HN -0.045 nan 8.280 nan 0.000 0.530 42 V N 1.295 120.724 119.914 -0.809 0.000 2.343 42 V HA -0.224 3.825 4.120 -0.119 0.000 0.247 42 V C 2.567 178.493 176.094 -0.281 0.000 1.051 42 V CA 1.806 63.749 62.300 -0.594 0.000 1.036 42 V CB -0.544 30.948 31.823 -0.552 0.000 0.654 42 V HN 0.454 nan 8.190 nan 0.000 0.451 43 L N -0.905 120.199 121.223 -0.198 0.000 2.291 43 L HA -0.070 4.199 4.340 -0.119 0.000 0.214 43 L C 2.091 178.902 176.870 -0.099 0.000 1.120 43 L CA 1.096 55.859 54.840 -0.128 0.000 0.799 43 L CB -0.332 41.657 42.059 -0.117 0.000 0.925 43 L HN 0.310 nan 8.230 nan 0.000 0.446 44 L N -0.688 120.480 121.223 -0.092 0.000 2.477 44 L HA 0.222 4.491 4.340 -0.119 0.000 0.220 44 L C 1.382 178.228 176.870 -0.040 0.000 1.106 44 L CA -0.455 54.354 54.840 -0.053 0.000 0.851 44 L CB -0.156 41.886 42.059 -0.027 0.000 0.994 44 L HN 0.095 nan 8.230 nan 0.000 0.462 45 A N 0.069 122.852 122.820 -0.061 0.000 2.425 45 A HA 0.032 4.280 4.320 -0.119 0.000 0.242 45 A C 0.725 178.296 177.584 -0.022 0.000 1.077 45 A CA -0.244 51.774 52.037 -0.032 0.000 0.781 45 A CB 0.243 19.214 19.000 -0.048 0.000 1.020 45 A HN 0.153 nan 8.150 nan 0.000 0.494 46 D N 0.343 120.740 120.400 -0.005 0.000 2.117 46 D HA -0.020 4.549 4.640 -0.119 0.000 0.198 46 D C 0.282 176.583 176.300 0.001 0.000 0.982 46 D CA 1.428 55.428 54.000 -0.001 0.000 0.828 46 D CB 0.268 41.072 40.800 0.006 0.000 0.967 46 D HN 0.737 nan 8.370 nan 0.000 0.464 47 E N -0.733 119.470 120.200 0.006 0.000 2.367 47 E HA 0.408 4.687 4.350 -0.119 0.000 0.273 47 E C -0.708 175.902 176.600 0.017 0.000 0.903 47 E CA -0.572 55.834 56.400 0.011 0.000 0.764 47 E CB 2.578 32.288 29.700 0.016 0.000 1.252 47 E HN -0.034 nan 8.360 nan 0.000 0.446 48 T N -1.862 112.711 114.554 0.031 0.000 2.900 48 T HA 0.695 4.974 4.350 -0.119 0.000 0.295 48 T C -0.838 173.901 174.700 0.065 0.000 1.044 48 T CA -0.716 61.430 62.100 0.076 0.000 0.995 48 T CB 1.303 70.236 68.868 0.107 0.000 1.072 48 T HN 0.145 nan 8.240 nan 0.000 0.473 49 V N 1.562 121.494 119.914 0.030 0.000 2.569 49 V HA 0.424 4.473 4.120 -0.119 0.000 0.301 49 V C 0.175 176.045 176.094 -0.373 0.000 1.044 49 V CA -1.206 61.036 62.300 -0.097 0.000 0.874 49 V CB 1.453 33.227 31.823 -0.082 0.000 1.002 49 V HN 1.299 nan 8.190 nan 0.000 0.424 50 C N 6.862 125.899 119.300 -0.438 0.000 2.555 50 C HA 0.446 4.835 4.460 -0.119 0.000 0.385 50 C C 1.644 176.404 174.990 -0.382 0.000 1.296 50 C CA -0.227 58.397 59.018 -0.657 0.000 1.757 50 C CB -1.254 26.273 27.740 -0.356 0.000 2.445 50 C HN 0.895 nan 8.230 nan 0.000 0.571 51 I N 4.364 124.689 120.570 -0.409 0.000 3.956 51 I HA 0.543 4.642 4.170 -0.119 0.000 0.333 51 I C 0.793 176.756 176.117 -0.257 0.000 1.302 51 I CA 0.423 61.549 61.300 -0.290 0.000 1.122 51 I CB -0.506 37.319 38.000 -0.291 0.000 1.013 51 I HN 0.797 nan 8.210 nan 0.000 0.405 52 G N 1.466 110.113 108.800 -0.256 0.000 2.359 52 G HA2 0.164 4.053 3.960 -0.119 0.000 0.293 52 G HA3 0.164 4.053 3.960 -0.119 0.000 0.293 52 G C -3.327 171.469 174.900 -0.175 0.000 1.300 52 G CA -0.777 44.209 45.100 -0.190 0.000 0.888 52 G HN -0.077 nan 8.290 nan 0.000 0.541 53 P HA 0.411 nan 4.420 nan 0.000 0.274 53 P C 1.251 178.459 177.300 -0.153 0.000 1.260 53 P CA 0.746 63.769 63.100 -0.128 0.000 0.793 53 P CB 0.653 32.289 31.700 -0.107 0.000 1.048 54 A N 0.718 123.401 122.820 -0.229 0.000 1.873 54 A HA -0.077 4.172 4.320 -0.119 0.000 0.218 54 A C -1.104 176.361 177.584 -0.198 0.000 1.193 54 A CA 1.577 53.396 52.037 -0.363 0.000 0.629 54 A CB -2.701 15.628 19.000 -1.119 0.000 0.826 54 A HN 0.545 nan 8.150 nan 0.000 0.447 55 P HA 0.148 nan 4.420 nan 0.000 0.266 55 P C 0.587 177.961 177.300 0.123 0.000 1.195 55 P CA 0.392 63.489 63.100 -0.006 0.000 0.768 55 P CB 0.826 32.520 31.700 -0.010 0.000 0.838 56 S N 1.708 117.579 115.700 0.285 0.000 2.382 56 S HA -0.138 4.261 4.470 -0.119 0.000 0.228 56 S C 1.893 176.602 174.600 0.182 0.000 1.027 56 S CA 1.069 59.497 58.200 0.380 0.000 0.991 56 S CB -0.743 62.811 63.200 0.591 0.000 0.823 56 S HN 0.413 nan 8.310 nan 0.000 0.469 57 V N 1.904 121.895 119.914 0.127 0.000 2.453 57 V HA -0.171 3.878 4.120 -0.119 0.000 0.252 57 V C 1.758 177.858 176.094 0.009 0.000 1.068 57 V CA 1.652 63.990 62.300 0.063 0.000 1.070 57 V CB -0.340 31.513 31.823 0.050 0.000 0.664 57 V HN 0.328 nan 8.190 nan 0.000 0.461 58 K N 0.014 120.406 120.400 -0.013 0.000 2.400 58 K HA 0.154 4.403 4.320 -0.119 0.000 0.194 58 K C 1.649 178.174 176.600 -0.124 0.000 1.033 58 K CA 1.025 57.275 56.287 -0.061 0.000 1.021 58 K CB 0.446 32.907 32.500 -0.065 0.000 0.808 58 K HN 0.750 nan 8.250 nan 0.000 0.505 59 S N -1.193 114.408 115.700 -0.164 0.000 3.799 59 S HA 0.052 4.451 4.470 -0.119 0.000 0.170 59 S C 1.599 175.964 174.600 -0.392 0.000 0.840 59 S CA -0.313 57.669 58.200 -0.363 0.000 1.025 59 S CB -0.569 62.291 63.200 -0.568 0.000 1.455 59 S HN 0.032 nan 8.310 nan 0.000 0.804 60 Y N 2.262 122.443 120.300 -0.199 0.000 2.574 60 Y HA 0.378 4.858 4.550 -0.116 0.000 0.294 60 Y C 1.760 177.506 175.900 -0.256 0.000 1.142 60 Y CA 0.471 58.336 58.100 -0.392 0.000 1.314 60 Y CB -0.448 37.447 38.460 -0.941 0.000 0.991 60 Y HN 0.242 nan 8.280 nan 0.000 0.555 61 L N -0.496 120.732 121.223 0.007 0.000 2.693 61 L HA 0.147 4.416 4.340 -0.119 0.000 0.235 61 L C 0.516 177.341 176.870 -0.075 0.000 1.127 61 L CA -0.134 54.702 54.840 -0.007 0.000 0.914 61 L CB 0.024 42.142 42.059 0.098 0.000 1.193 61 L HN -0.022 nan 8.230 nan 0.000 0.502 62 N N 1.526 120.165 118.700 -0.102 0.000 2.555 62 N HA 0.162 4.831 4.740 -0.119 0.000 0.244 62 N C 0.998 176.456 175.510 -0.087 0.000 1.114 62 N CA 0.137 53.135 53.050 -0.086 0.000 0.963 62 N CB 0.514 38.942 38.487 -0.099 0.000 1.276 62 N HN 0.182 nan 8.380 nan 0.000 0.510 63 I N 3.972 124.509 120.570 -0.054 0.000 2.127 63 I HA -0.195 3.904 4.170 -0.119 0.000 0.241 63 I C -0.681 175.474 176.117 0.063 0.000 1.075 63 I CA 1.071 62.384 61.300 0.023 0.000 1.334 63 I CB -0.965 37.108 38.000 0.122 0.000 1.040 63 I HN 0.400 nan 8.210 nan 0.000 0.405 64 P HA -0.189 nan 4.420 nan 0.000 0.215 64 P C 1.460 178.763 177.300 0.005 0.000 1.153 64 P CA 1.908 65.025 63.100 0.029 0.000 0.853 64 P CB -0.056 31.652 31.700 0.015 0.000 0.788 65 A N -0.794 122.009 122.820 -0.028 0.000 1.902 65 A HA -0.179 4.070 4.320 -0.119 0.000 0.217 65 A C 2.216 179.764 177.584 -0.060 0.000 1.181 65 A CA 1.504 53.506 52.037 -0.058 0.000 0.623 65 A CB -1.606 17.334 19.000 -0.099 0.000 0.818 65 A HN 0.115 nan 8.150 nan 0.000 0.443 66 I N -0.030 120.509 120.570 -0.051 0.000 2.202 66 I HA -0.221 3.878 4.170 -0.119 0.000 0.242 66 I C 2.195 178.293 176.117 -0.032 0.000 1.091 66 I CA 0.860 62.139 61.300 -0.036 0.000 1.368 66 I CB -0.256 37.742 38.000 -0.004 0.000 1.058 66 I HN 0.246 nan 8.210 nan 0.000 0.410 67 I N 0.173 120.749 120.570 0.011 0.000 2.226 67 I HA -0.298 3.801 4.170 -0.119 0.000 0.245 67 I C 2.795 178.910 176.117 -0.003 0.000 1.100 67 I CA 1.561 62.842 61.300 -0.031 0.000 1.374 67 I CB -1.319 36.721 38.000 0.067 0.000 1.057 67 I HN 0.262 nan 8.210 nan 0.000 0.413 68 S N 0.883 116.593 115.700 0.016 0.000 2.359 68 S HA -0.199 4.200 4.470 -0.119 0.000 0.224 68 S C 2.273 176.879 174.600 0.011 0.000 1.035 68 S CA 1.771 59.986 58.200 0.024 0.000 1.018 68 S CB -0.221 62.982 63.200 0.004 0.000 0.876 68 S HN 0.480 nan 8.310 nan 0.000 0.448 69 A N 1.414 124.218 122.820 -0.026 0.000 1.908 69 A HA 0.131 4.380 4.320 -0.119 0.000 0.218 69 A C 2.501 180.075 177.584 -0.018 0.000 1.181 69 A CA 2.055 54.073 52.037 -0.032 0.000 0.627 69 A CB -1.457 17.506 19.000 -0.061 0.000 0.818 69 A HN 0.840 nan 8.150 nan 0.000 0.445 70 A N -0.360 122.416 122.820 -0.073 0.000 1.933 70 A HA -0.169 4.080 4.320 -0.119 0.000 0.218 70 A C 1.930 179.619 177.584 0.175 0.000 1.175 70 A CA 1.699 53.665 52.037 -0.118 0.000 0.628 70 A CB -0.484 18.120 19.000 -0.659 0.000 0.814 70 A HN 0.657 nan 8.150 nan 0.000 0.444 71 E N -0.148 120.203 120.200 0.251 0.000 2.028 71 E HA -0.159 4.119 4.350 -0.119 0.000 0.191 71 E C 2.025 178.712 176.600 0.145 0.000 0.988 71 E CA 1.469 58.047 56.400 0.296 0.000 0.799 71 E CB -0.425 29.412 29.700 0.228 0.000 0.755 71 E HN 0.881 nan 8.360 nan 0.000 0.447 72 I N -0.155 120.468 120.570 0.088 0.000 2.394 72 I HA -0.149 3.950 4.170 -0.119 0.000 0.251 72 I C 2.355 178.501 176.117 0.049 0.000 1.136 72 I CA 1.640 62.972 61.300 0.052 0.000 1.425 72 I CB -0.654 37.363 38.000 0.028 0.000 1.079 72 I HN -0.014 nan 8.210 nan 0.000 0.425 73 T N -1.780 112.807 114.554 0.056 0.000 3.113 73 T HA 0.344 4.622 4.350 -0.119 0.000 0.256 73 T C 1.603 176.343 174.700 0.065 0.000 1.131 73 T CA 0.368 62.497 62.100 0.049 0.000 1.074 73 T CB -0.162 68.730 68.868 0.039 0.000 0.944 73 T HN 0.817 nan 8.240 nan 0.000 0.516 74 G N 1.313 110.169 108.800 0.094 0.000 2.147 74 G HA2 -0.019 3.870 3.960 -0.119 0.000 0.244 74 G HA3 -0.019 3.870 3.960 -0.119 0.000 0.244 74 G C 0.276 175.249 174.900 0.122 0.000 1.005 74 G CA -0.068 45.087 45.100 0.092 0.000 0.713 74 G HN 1.146 nan 8.290 nan 0.000 0.515 75 A N -0.790 122.141 122.820 0.186 0.000 2.406 75 A HA 0.714 4.963 4.320 -0.119 0.000 0.243 75 A C 1.679 179.456 177.584 0.321 0.000 1.082 75 A CA 0.823 52.982 52.037 0.203 0.000 0.786 75 A CB 0.829 19.917 19.000 0.146 0.000 1.029 75 A HN 1.645 nan 8.150 nan 0.000 0.495 76 V N -2.737 117.322 119.914 0.241 0.000 3.604 76 V HA 0.645 4.694 4.120 -0.119 0.000 0.277 76 V C 0.522 176.789 176.094 0.289 0.000 1.399 76 V CA 0.799 63.234 62.300 0.224 0.000 1.034 76 V CB -0.907 30.964 31.823 0.080 0.000 0.824 76 V HN 1.690 nan 8.190 nan 0.000 0.439 77 A N 0.138 123.098 122.820 0.234 0.000 2.594 77 A HA 0.887 5.136 4.320 -0.119 0.000 0.291 77 A C -1.321 176.283 177.584 0.033 0.000 1.105 77 A CA -0.663 51.454 52.037 0.133 0.000 0.694 77 A CB 1.779 20.809 19.000 0.049 0.000 1.291 77 A HN 0.293 nan 8.150 nan 0.000 0.410 78 I N 1.598 122.154 120.570 -0.023 0.000 2.499 78 I HA 0.301 4.400 4.170 -0.119 0.000 0.288 78 I C -0.929 175.141 176.117 -0.078 0.000 1.048 78 I CA -0.520 60.759 61.300 -0.034 0.000 1.062 78 I CB 1.950 39.937 38.000 -0.023 0.000 1.238 78 I HN 0.718 nan 8.210 nan 0.000 0.426 79 H N 8.532 127.535 119.070 -0.111 0.000 2.556 79 H HA 0.340 4.822 4.556 -0.124 0.000 0.310 79 H C -2.069 173.199 175.328 -0.100 0.000 1.057 79 H CA -2.182 53.766 56.048 -0.166 0.000 1.264 79 H CB 2.064 31.738 29.762 -0.146 0.000 1.404 79 H HN 0.323 nan 8.280 nan 0.000 0.462 80 P HA 0.104 nan 4.420 nan 0.000 0.251 80 P C 0.821 178.217 177.300 0.160 0.000 1.223 80 P CA 0.925 64.152 63.100 0.212 0.000 0.796 80 P CB 0.847 32.731 31.700 0.307 0.000 1.068 81 G N 1.053 109.998 108.800 0.241 0.000 2.574 81 G HA2 -0.254 3.635 3.960 -0.119 0.000 0.286 81 G HA3 -0.254 3.635 3.960 -0.119 0.000 0.286 81 G C -0.550 174.387 174.900 0.062 0.000 1.212 81 G CA 0.473 45.549 45.100 -0.040 0.000 0.979 81 G HN 0.445 nan 8.290 nan 0.000 0.557 82 Y N -1.163 119.180 120.300 0.071 0.000 2.621 82 Y HA 0.710 5.187 4.550 -0.121 0.000 0.334 82 Y C 1.088 177.017 175.900 0.048 0.000 1.074 82 Y CA -0.489 57.647 58.100 0.060 0.000 1.149 82 Y CB 0.662 39.139 38.460 0.030 0.000 1.302 82 Y HN 2.555 nan 8.280 nan 0.000 0.501 83 G N 1.067 110.038 108.800 0.284 0.000 2.598 83 G HA2 -0.247 3.642 3.960 -0.119 0.000 0.269 83 G HA3 -0.247 3.642 3.960 -0.119 0.000 0.269 83 G C 0.038 174.980 174.900 0.071 0.000 1.289 83 G CA 0.571 45.700 45.100 0.049 0.000 0.926 83 G HN 1.278 nan 8.290 nan 0.000 0.567 84 F N -2.012 117.964 119.950 0.043 0.000 2.944 84 F HA -0.289 4.168 4.527 -0.117 0.000 0.240 84 F C 2.300 178.100 175.800 0.001 0.000 1.478 84 F CA 2.535 60.538 58.000 0.005 0.000 1.867 84 F CB -1.436 37.536 39.000 -0.045 0.000 0.505 84 F HN 0.479 nan 8.300 nan 0.000 0.300 85 L N 0.308 121.646 121.223 0.190 0.000 2.667 85 L HA 0.144 4.413 4.340 -0.119 0.000 0.232 85 L C 1.891 178.931 176.870 0.284 0.000 1.138 85 L CA 0.689 55.571 54.840 0.070 0.000 0.921 85 L CB -0.370 41.431 42.059 -0.431 0.000 1.180 85 L HN 0.554 nan 8.230 nan 0.000 0.487 86 S N -0.539 115.332 115.700 0.285 0.000 2.419 86 S HA -0.144 4.255 4.470 -0.119 0.000 0.233 86 S C 1.252 176.049 174.600 0.327 0.000 1.016 86 S CA 0.882 59.288 58.200 0.343 0.000 0.974 86 S CB -0.107 63.242 63.200 0.247 0.000 0.786 86 S HN 0.534 nan 8.310 nan 0.000 0.492 87 E N 1.208 121.544 120.200 0.227 0.000 2.685 87 E HA 0.234 4.513 4.350 -0.119 0.000 0.208 87 E C -0.625 176.058 176.600 0.137 0.000 0.996 87 E CA -0.325 56.179 56.400 0.173 0.000 1.054 87 E CB 0.194 29.970 29.700 0.126 0.000 1.075 87 E HN 0.337 nan 8.360 nan 0.000 0.460 88 N N 1.199 119.999 118.700 0.168 0.000 2.469 88 N HA 0.128 4.797 4.740 -0.119 0.000 0.239 88 N C 0.562 176.125 175.510 0.088 0.000 1.053 88 N CA 0.022 53.151 53.050 0.132 0.000 0.937 88 N CB 1.257 39.837 38.487 0.153 0.000 1.163 88 N HN 0.114 nan 8.380 nan 0.000 0.509 89 A N 4.421 127.258 122.820 0.029 0.000 1.933 89 A HA -0.170 4.079 4.320 -0.119 0.000 0.218 89 A C 1.842 179.381 177.584 -0.074 0.000 1.175 89 A CA 1.125 53.135 52.037 -0.046 0.000 0.628 89 A CB -0.236 18.751 19.000 -0.023 0.000 0.814 89 A HN 0.670 nan 8.150 nan 0.000 0.444 90 N N -0.829 117.867 118.700 -0.007 0.000 2.149 90 N HA -0.153 4.516 4.740 -0.119 0.000 0.188 90 N C 1.362 176.883 175.510 0.018 0.000 1.019 90 N CA 1.508 54.559 53.050 0.003 0.000 0.857 90 N CB -0.614 37.895 38.487 0.037 0.000 0.997 90 N HN 0.533 nan 8.380 nan 0.000 0.426 91 F N 1.652 121.542 119.950 -0.101 0.000 2.102 91 F HA -0.030 4.421 4.527 -0.126 0.000 0.298 91 F C 2.182 177.822 175.800 -0.267 0.000 1.105 91 F CA 1.231 59.165 58.000 -0.110 0.000 1.239 91 F CB -0.745 38.234 39.000 -0.034 0.000 0.991 91 F HN 0.036 nan 8.300 nan 0.000 0.474 92 A N -0.040 122.396 122.820 -0.640 0.000 1.908 92 A HA -0.281 3.968 4.320 -0.119 0.000 0.218 92 A C 2.281 179.442 177.584 -0.706 0.000 1.181 92 A CA 1.982 53.235 52.037 -1.306 0.000 0.627 92 A CB -1.134 17.094 19.000 -1.287 0.000 0.818 92 A HN 0.602 nan 8.150 nan 0.000 0.445 93 E N -1.005 118.962 120.200 -0.388 0.000 2.051 93 E HA -0.292 3.987 4.350 -0.119 0.000 0.192 93 E C 2.205 178.697 176.600 -0.180 0.000 0.991 93 E CA 1.496 57.762 56.400 -0.223 0.000 0.799 93 E CB -0.160 29.461 29.700 -0.131 0.000 0.748 93 E HN 0.580 nan 8.360 nan 0.000 0.449 94 Q N 0.436 120.134 119.800 -0.170 0.000 2.084 94 Q HA -0.133 4.136 4.340 -0.119 0.000 0.202 94 Q C 2.089 178.024 176.000 -0.108 0.000 0.978 94 Q CA 1.761 57.506 55.803 -0.096 0.000 0.844 94 Q CB -0.358 28.367 28.738 -0.022 0.000 0.898 94 Q HN 0.239 nan 8.270 nan 0.000 0.426 95 V N 0.977 120.726 119.914 -0.276 0.000 2.282 95 V HA -0.297 3.752 4.120 -0.119 0.000 0.249 95 V C 2.171 178.287 176.094 0.037 0.000 1.057 95 V CA 2.396 64.597 62.300 -0.165 0.000 1.032 95 V CB -0.607 31.010 31.823 -0.342 0.000 0.645 95 V HN 0.469 nan 8.190 nan 0.000 0.447 96 E N -0.345 119.821 120.200 -0.056 0.000 2.072 96 E HA -0.198 4.081 4.350 -0.119 0.000 0.191 96 E C 2.474 179.065 176.600 -0.015 0.000 0.985 96 E CA 1.011 57.401 56.400 -0.016 0.000 0.801 96 E CB -0.194 29.472 29.700 -0.056 0.000 0.750 96 E HN 0.543 nan 8.360 nan 0.000 0.452 97 R N 0.451 120.934 120.500 -0.028 0.000 2.096 97 R HA -0.040 4.229 4.340 -0.119 0.000 0.235 97 R C 2.209 178.506 176.300 -0.004 0.000 1.127 97 R CA 1.123 57.211 56.100 -0.020 0.000 0.968 97 R CB -0.109 30.178 30.300 -0.021 0.000 0.861 97 R HN -0.023 nan 8.270 nan 0.000 0.440 98 S N -0.743 114.985 115.700 0.046 0.000 2.607 98 S HA 0.090 4.489 4.470 -0.119 0.000 0.224 98 S C 1.114 175.652 174.600 -0.103 0.000 0.969 98 S CA 0.729 58.973 58.200 0.073 0.000 0.927 98 S CB 0.786 64.149 63.200 0.272 0.000 0.772 98 S HN 0.688 nan 8.310 nan 0.000 0.533 99 G N 0.654 109.385 108.800 -0.115 0.000 2.144 99 G HA2 -0.219 3.670 3.960 -0.119 0.000 0.218 99 G HA3 -0.219 3.670 3.960 -0.119 0.000 0.218 99 G C -0.088 174.612 174.900 -0.334 0.000 0.988 99 G CA -0.522 44.431 45.100 -0.245 0.000 0.659 99 G HN 0.416 nan 8.290 nan 0.000 0.522 100 F N 0.345 120.279 119.950 -0.027 0.000 2.399 100 F HA 0.686 5.142 4.527 -0.118 0.000 0.328 100 F C 1.217 177.008 175.800 -0.014 0.000 1.084 100 F CA -1.173 56.816 58.000 -0.018 0.000 1.053 100 F CB 0.915 39.906 39.000 -0.015 0.000 1.209 100 F HN -0.065 nan 8.300 nan 0.000 0.502 101 I N 2.478 123.162 120.570 0.190 0.000 2.496 101 I HA 0.024 4.122 4.170 -0.119 0.000 0.285 101 I C -0.567 175.619 176.117 0.114 0.000 1.080 101 I CA -0.120 61.244 61.300 0.106 0.000 1.404 101 I CB 0.472 38.499 38.000 0.044 0.000 1.403 101 I HN 0.392 nan 8.210 nan 0.000 0.539 102 F N 7.936 127.844 119.950 -0.069 0.000 2.391 102 F HA 0.442 4.890 4.527 -0.132 0.000 0.359 102 F C 0.186 175.901 175.800 -0.141 0.000 1.122 102 F CA -0.680 57.243 58.000 -0.128 0.000 1.120 102 F CB 0.556 39.455 39.000 -0.168 0.000 1.142 102 F HN 0.242 nan 8.300 nan 0.000 0.483 103 I N 7.307 127.451 120.570 -0.710 0.000 2.270 103 I HA 0.417 4.515 4.170 -0.119 0.000 0.300 103 I C 0.663 176.234 176.117 -0.910 0.000 1.186 103 I CA 0.370 61.262 61.300 -0.680 0.000 1.431 103 I CB -0.958 36.636 38.000 -0.677 0.000 1.485 103 I HN 0.787 nan 8.210 nan 0.000 0.650 104 G N 6.312 114.771 108.800 -0.570 0.000 2.321 104 G HA2 0.316 4.205 3.960 -0.119 0.000 0.296 104 G HA3 0.316 4.205 3.960 -0.119 0.000 0.296 104 G C -3.317 171.550 174.900 -0.054 0.000 1.287 104 G CA -0.711 44.199 45.100 -0.316 0.000 0.846 104 G HN 0.122 nan 8.290 nan 0.000 0.508 105 P HA 0.357 nan 4.420 nan 0.000 0.279 105 P C -0.594 176.707 177.300 0.001 0.000 1.282 105 P CA -0.548 62.445 63.100 -0.178 0.000 0.788 105 P CB 0.523 32.024 31.700 -0.331 0.000 1.139 106 K N 0.005 120.365 120.400 -0.067 0.000 2.414 106 K HA 0.146 4.395 4.320 -0.119 0.000 0.272 106 K C 1.502 178.064 176.600 -0.063 0.000 0.993 106 K CA 0.150 56.406 56.287 -0.052 0.000 0.964 106 K CB -0.104 32.368 32.500 -0.048 0.000 0.925 106 K HN 0.477 nan 8.250 nan 0.000 0.487 107 A N 3.378 126.130 122.820 -0.114 0.000 1.917 107 A HA -0.204 4.045 4.320 -0.119 0.000 0.219 107 A C 1.721 179.273 177.584 -0.054 0.000 1.182 107 A CA 1.479 53.442 52.037 -0.125 0.000 0.633 107 A CB -0.204 18.702 19.000 -0.156 0.000 0.819 107 A HN 0.751 nan 8.150 nan 0.000 0.448 108 E N -0.529 119.649 120.200 -0.037 0.000 2.204 108 E HA -0.111 4.168 4.350 -0.119 0.000 0.194 108 E C 2.045 178.652 176.600 0.011 0.000 0.989 108 E CA 1.581 57.974 56.400 -0.012 0.000 0.824 108 E CB -0.560 29.134 29.700 -0.011 0.000 0.756 108 E HN 0.671 nan 8.360 nan 0.000 0.477 109 T N 1.493 116.059 114.554 0.020 0.000 2.857 109 T HA -0.025 4.254 4.350 -0.119 0.000 0.266 109 T C 2.139 176.891 174.700 0.086 0.000 1.048 109 T CA 0.588 62.728 62.100 0.067 0.000 1.139 109 T CB -0.101 68.817 68.868 0.082 0.000 0.874 109 T HN 0.109 nan 8.240 nan 0.000 0.455 110 I N 0.726 121.333 120.570 0.063 0.000 2.226 110 I HA -0.173 3.926 4.170 -0.119 0.000 0.245 110 I C 2.872 179.022 176.117 0.054 0.000 1.100 110 I CA 1.319 62.662 61.300 0.073 0.000 1.374 110 I CB -0.317 37.716 38.000 0.054 0.000 1.057 110 I HN 0.116 nan 8.210 nan 0.000 0.413 111 R N 0.200 120.719 120.500 0.032 0.000 2.075 111 R HA -0.172 4.097 4.340 -0.119 0.000 0.232 111 R C 2.324 178.644 176.300 0.032 0.000 1.126 111 R CA 1.263 57.379 56.100 0.027 0.000 0.963 111 R CB -0.476 29.832 30.300 0.013 0.000 0.858 111 R HN 0.214 nan 8.270 nan 0.000 0.435 112 L N 0.510 121.753 121.223 0.034 0.000 2.012 112 L HA -0.172 4.097 4.340 -0.119 0.000 0.210 112 L C 1.941 178.836 176.870 0.040 0.000 1.073 112 L CA 1.839 56.698 54.840 0.032 0.000 0.748 112 L CB -0.133 41.947 42.059 0.035 0.000 0.891 112 L HN 0.155 nan 8.230 nan 0.000 0.431 113 M N -1.405 118.230 119.600 0.058 0.000 2.541 113 M HA 0.178 4.587 4.480 -0.119 0.000 0.252 113 M C 1.976 178.316 176.300 0.068 0.000 1.125 113 M CA 0.889 56.230 55.300 0.069 0.000 1.091 113 M CB -1.387 31.253 32.600 0.066 0.000 1.420 113 M HN 0.368 nan 8.290 nan 0.000 0.486 114 G N 0.008 108.843 108.800 0.058 0.000 2.712 114 G HA2 -0.080 3.809 3.960 -0.119 0.000 0.212 114 G HA3 -0.080 3.809 3.960 -0.119 0.000 0.212 114 G C -0.072 174.858 174.900 0.049 0.000 1.142 114 G CA 0.047 45.179 45.100 0.053 0.000 0.789 114 G HN 0.428 nan 8.290 nan 0.000 0.535 115 D N -0.678 119.749 120.400 0.044 0.000 2.303 115 D HA 0.330 4.899 4.640 -0.119 0.000 0.236 115 D C 1.391 177.707 176.300 0.028 0.000 1.068 115 D CA -0.576 53.448 54.000 0.039 0.000 0.830 115 D CB 1.077 41.894 40.800 0.028 0.000 1.109 115 D HN -0.096 nan 8.370 nan 0.000 0.496 116 K N 2.138 122.557 120.400 0.033 0.000 2.148 116 K HA -0.066 4.183 4.320 -0.119 0.000 0.204 116 K C 1.634 178.115 176.600 -0.200 0.000 1.050 116 K CA 0.693 56.965 56.287 -0.025 0.000 0.942 116 K CB 0.088 32.642 32.500 0.089 0.000 0.724 116 K HN 0.331 nan 8.250 nan 0.000 0.446 117 V N 1.802 121.617 119.914 -0.165 0.000 2.270 117 V HA -0.257 3.792 4.120 -0.119 0.000 0.245 117 V C 2.533 178.566 176.094 -0.101 0.000 1.043 117 V CA 2.315 64.508 62.300 -0.178 0.000 1.014 117 V CB -0.495 31.287 31.823 -0.068 0.000 0.645 117 V HN 0.429 nan 8.190 nan 0.000 0.447 118 S N 0.874 116.545 115.700 -0.048 0.000 2.383 118 S HA -0.097 4.302 4.470 -0.119 0.000 0.227 118 S C 2.103 176.684 174.600 -0.032 0.000 1.026 118 S CA 1.199 59.381 58.200 -0.030 0.000 0.981 118 S CB -0.522 62.673 63.200 -0.008 0.000 0.818 118 S HN 0.553 nan 8.310 nan 0.000 0.472 119 A N 2.203 125.015 122.820 -0.013 0.000 1.877 119 A HA 0.057 4.306 4.320 -0.119 0.000 0.216 119 A C 2.228 179.775 177.584 -0.061 0.000 1.186 119 A CA 1.543 53.587 52.037 0.012 0.000 0.620 119 A CB -0.890 18.189 19.000 0.133 0.000 0.822 119 A HN 0.556 nan 8.150 nan 0.000 0.443 120 I N -0.272 120.279 120.570 -0.032 0.000 2.226 120 I HA -0.273 3.825 4.170 -0.119 0.000 0.245 120 I C 2.959 179.016 176.117 -0.101 0.000 1.100 120 I CA 1.036 62.302 61.300 -0.058 0.000 1.374 120 I CB -0.298 37.667 38.000 -0.059 0.000 1.057 120 I HN 0.359 nan 8.210 nan 0.000 0.413 121 A N 0.669 123.441 122.820 -0.081 0.000 1.933 121 A HA -0.179 4.070 4.320 -0.119 0.000 0.218 121 A C 2.531 180.071 177.584 -0.073 0.000 1.175 121 A CA 1.890 53.889 52.037 -0.063 0.000 0.628 121 A CB -0.826 18.147 19.000 -0.045 0.000 0.814 121 A HN 0.436 nan 8.150 nan 0.000 0.444 122 A N -0.901 121.868 122.820 -0.086 0.000 1.902 122 A HA -0.103 4.146 4.320 -0.119 0.000 0.217 122 A C 2.173 179.674 177.584 -0.138 0.000 1.181 122 A CA 1.966 53.951 52.037 -0.088 0.000 0.623 122 A CB -0.466 18.494 19.000 -0.067 0.000 0.818 122 A HN 0.418 nan 8.150 nan 0.000 0.443 123 M N -0.415 119.042 119.600 -0.239 0.000 2.086 123 M HA -0.101 4.308 4.480 -0.119 0.000 0.261 123 M C 2.050 178.234 176.300 -0.194 0.000 1.067 123 M CA 1.679 56.780 55.300 -0.332 0.000 1.116 123 M CB -1.223 30.947 32.600 -0.716 0.000 1.348 123 M HN 0.443 nan 8.290 nan 0.000 0.407 124 K N 0.240 120.561 120.400 -0.132 0.000 2.032 124 K HA -0.192 4.056 4.320 -0.119 0.000 0.209 124 K C 2.165 178.730 176.600 -0.058 0.000 1.048 124 K CA 1.393 57.642 56.287 -0.064 0.000 0.927 124 K CB -0.086 32.395 32.500 -0.031 0.000 0.712 124 K HN 0.180 nan 8.250 nan 0.000 0.441 125 K N 0.121 120.484 120.400 -0.062 0.000 2.063 125 K HA -0.144 4.104 4.320 -0.119 0.000 0.208 125 K C 1.819 178.382 176.600 -0.061 0.000 1.048 125 K CA 1.438 57.695 56.287 -0.050 0.000 0.928 125 K CB -0.110 32.364 32.500 -0.044 0.000 0.713 125 K HN 0.174 nan 8.250 nan 0.000 0.442 126 A N -0.086 122.684 122.820 -0.084 0.000 2.119 126 A HA 0.094 4.343 4.320 -0.119 0.000 0.217 126 A C 1.387 178.902 177.584 -0.114 0.000 1.153 126 A CA 1.301 53.279 52.037 -0.097 0.000 0.692 126 A CB -0.324 18.606 19.000 -0.117 0.000 0.799 126 A HN 0.594 nan 8.150 nan 0.000 0.458 127 G N -2.027 106.710 108.800 -0.106 0.000 2.144 127 G HA2 -0.148 3.740 3.960 -0.119 0.000 0.218 127 G HA3 -0.148 3.740 3.960 -0.119 0.000 0.218 127 G C 0.050 174.872 174.900 -0.131 0.000 0.988 127 G CA -0.007 45.031 45.100 -0.105 0.000 0.659 127 G HN 0.733 nan 8.290 nan 0.000 0.522 128 V N 3.058 122.889 119.914 -0.139 0.000 2.488 128 V HA 0.414 4.463 4.120 -0.119 0.000 0.277 128 V C -1.206 174.903 176.094 0.026 0.000 1.046 128 V CA -1.267 60.971 62.300 -0.105 0.000 0.986 128 V CB 1.322 33.033 31.823 -0.186 0.000 0.989 128 V HN 0.253 nan 8.190 nan 0.000 0.475 129 P HA 0.188 nan 4.420 nan 0.000 0.271 129 P C -0.582 176.915 177.300 0.328 0.000 1.220 129 P CA -0.042 63.169 63.100 0.185 0.000 0.768 129 P CB 0.604 32.396 31.700 0.153 0.000 0.848 130 C N 2.434 121.908 119.300 0.290 0.000 2.668 130 C HA 0.421 4.810 4.460 -0.119 0.000 0.355 130 C C 0.405 175.641 174.990 0.410 0.000 1.277 130 C CA -0.643 58.593 59.018 0.363 0.000 1.787 130 C CB 1.993 29.881 27.740 0.247 0.000 2.233 130 C HN 0.343 nan 8.230 nan 0.000 0.495 131 V N 3.302 123.437 119.914 0.368 0.000 2.470 131 V HA 0.166 4.215 4.120 -0.119 0.000 0.276 131 V C -1.998 174.209 176.094 0.189 0.000 1.040 131 V CA -0.669 61.790 62.300 0.265 0.000 1.008 131 V CB 0.171 32.075 31.823 0.136 0.000 0.990 131 V HN 0.759 nan 8.190 nan 0.000 0.477 132 P HA 0.322 nan 4.420 nan 0.000 0.263 132 P C 0.517 177.874 177.300 0.094 0.000 1.175 132 P CA 0.872 64.042 63.100 0.117 0.000 0.761 132 P CB 0.563 32.320 31.700 0.096 0.000 0.794 133 G N 0.799 109.657 108.800 0.096 0.000 2.552 133 G HA2 0.146 4.034 3.960 -0.119 0.000 0.137 133 G HA3 0.146 4.034 3.960 -0.119 0.000 0.137 133 G C 0.873 175.828 174.900 0.092 0.000 1.135 133 G CA 0.231 45.389 45.100 0.096 0.000 1.047 133 G HN 0.366 nan 8.290 nan 0.000 0.501 134 S N -0.281 115.486 115.700 0.111 0.000 2.377 134 S HA 0.112 4.511 4.470 -0.119 0.000 0.223 134 S C 0.685 175.333 174.600 0.080 0.000 1.030 134 S CA 1.646 59.902 58.200 0.095 0.000 0.970 134 S CB -0.188 63.081 63.200 0.114 0.000 0.830 134 S HN 1.014 nan 8.310 nan 0.000 0.473 135 D N 1.387 121.838 120.400 0.086 0.000 2.718 135 D HA 0.059 4.628 4.640 -0.119 0.000 0.242 135 D C 0.129 176.450 176.300 0.036 0.000 1.123 135 D CA 1.421 55.451 54.000 0.050 0.000 0.690 135 D CB -1.655 39.172 40.800 0.044 0.000 1.059 135 D HN 0.907 nan 8.370 nan 0.000 0.429 136 G N -1.574 107.254 108.800 0.045 0.000 2.338 136 G HA2 0.516 4.404 3.960 -0.119 0.000 0.295 136 G HA3 0.516 4.404 3.960 -0.119 0.000 0.295 136 G C -3.021 171.924 174.900 0.075 0.000 1.461 136 G CA -0.928 44.197 45.100 0.040 0.000 0.817 136 G HN 0.011 nan 8.290 nan 0.000 0.556 197 M N 1.942 121.572 119.600 0.049 0.000 2.211 197 M HA 0.446 4.855 4.480 -0.119 0.000 0.356 197 M C -0.500 175.856 176.300 0.095 0.000 1.216 197 M CA -0.211 55.130 55.300 0.069 0.000 1.134 197 M CB 1.260 33.904 32.600 0.074 0.000 1.564 197 M HN 0.097 nan 8.290 nan 0.000 0.463 198 V N 2.621 122.599 119.914 0.106 0.000 3.130 198 V HA 0.815 4.864 4.120 -0.119 0.000 0.310 198 V C -1.531 174.680 176.094 0.196 0.000 1.158 198 V CA -0.833 61.528 62.300 0.101 0.000 1.029 198 V CB 1.648 33.475 31.823 0.006 0.000 1.057 198 V HN 0.968 nan 8.190 nan 0.000 0.436 199 Y N 0.057 120.371 120.300 0.024 0.000 2.670 199 Y HA 0.853 5.330 4.550 -0.123 0.000 0.334 199 Y C -0.926 174.992 175.900 0.031 0.000 1.185 199 Y CA -1.447 56.671 58.100 0.030 0.000 1.053 199 Y CB 2.173 40.656 38.460 0.038 0.000 1.298 199 Y HN 0.894 nan 8.280 nan 0.000 0.459 200 M N 2.559 122.237 119.600 0.131 0.000 2.393 200 M HA 0.510 4.919 4.480 -0.119 0.000 0.316 200 M C -1.697 174.686 176.300 0.138 0.000 1.087 200 M CA -0.300 55.025 55.300 0.042 0.000 0.937 200 M CB 2.205 34.832 32.600 0.046 0.000 1.668 200 M HN 0.951 nan 8.290 nan 0.000 0.438 201 E N 2.916 123.167 120.200 0.085 0.000 2.390 201 E HA 0.337 4.616 4.350 -0.119 0.000 0.277 201 E C -1.657 174.987 176.600 0.074 0.000 0.939 201 E CA -1.207 55.263 56.400 0.116 0.000 0.769 201 E CB 1.702 31.512 29.700 0.183 0.000 1.251 201 E HN 0.588 nan 8.360 nan 0.000 0.450 202 K N 2.039 122.467 120.400 0.047 0.000 2.472 202 K HA -0.041 4.208 4.320 -0.119 0.000 0.280 202 K C -1.214 175.394 176.600 0.013 0.000 1.028 202 K CA -0.099 56.199 56.287 0.018 0.000 1.045 202 K CB 0.221 32.697 32.500 -0.039 0.000 0.902 202 K HN 0.580 nan 8.250 nan 0.000 0.478 203 Y N 5.848 126.111 120.300 -0.061 0.000 2.436 203 Y HA 0.171 4.651 4.550 -0.117 0.000 0.343 203 Y C -0.598 175.262 175.900 -0.066 0.000 1.008 203 Y CA -0.358 57.712 58.100 -0.050 0.000 1.241 203 Y CB 0.422 38.866 38.460 -0.027 0.000 1.153 203 Y HN 0.442 nan 8.280 nan 0.000 0.521 204 L N 6.911 127.854 121.223 -0.467 0.000 2.265 204 L HA 0.236 4.505 4.340 -0.119 0.000 0.288 204 L C 1.128 177.765 176.870 -0.388 0.000 1.058 204 L CA -0.316 54.310 54.840 -0.357 0.000 0.809 204 L CB 1.050 42.904 42.059 -0.343 0.000 1.179 204 L HN 0.670 nan 8.230 nan 0.000 0.429 205 E N 1.716 121.841 120.200 -0.125 0.000 2.051 205 E HA -0.015 4.264 4.350 -0.119 0.000 0.189 205 E C 0.042 176.712 176.600 0.116 0.000 0.979 205 E CA 1.031 57.452 56.400 0.034 0.000 0.803 205 E CB 0.229 29.984 29.700 0.092 0.000 0.761 205 E HN 0.557 nan 8.360 nan 0.000 0.451 206 N N 1.209 119.949 118.700 0.066 0.000 2.765 206 N HA 0.216 4.885 4.740 -0.119 0.000 0.277 206 N C -2.611 172.912 175.510 0.022 0.000 1.750 206 N CA -0.940 52.176 53.050 0.109 0.000 0.827 206 N CB 1.778 40.329 38.487 0.107 0.000 1.200 206 N HN 0.074 nan 8.380 nan 0.000 0.494 207 P HA 0.400 nan 4.420 nan 0.000 0.283 207 P C -0.211 177.104 177.300 0.026 0.000 1.271 207 P CA -0.487 62.605 63.100 -0.014 0.000 0.841 207 P CB 2.000 33.681 31.700 -0.031 0.000 1.122 208 R N -0.111 120.457 120.500 0.114 0.000 2.643 208 R HA 0.347 4.616 4.340 -0.119 0.000 0.272 208 R C 0.251 176.681 176.300 0.217 0.000 0.995 208 R CA -0.690 55.513 56.100 0.173 0.000 1.032 208 R CB 0.691 31.134 30.300 0.239 0.000 1.126 208 R HN 0.634 nan 8.270 nan 0.000 0.505 209 H N 2.284 121.426 119.070 0.121 0.000 2.690 209 H HA 0.272 4.744 4.556 -0.141 0.000 0.289 209 H C -1.354 174.072 175.328 0.163 0.000 1.089 209 H CA -0.235 55.895 56.048 0.136 0.000 1.299 209 H CB 0.405 30.216 29.762 0.082 0.000 1.405 209 H HN 0.131 nan 8.280 nan 0.000 0.463 210 V N 6.804 126.840 119.914 0.202 0.000 2.487 210 V HA 0.256 4.305 4.120 -0.119 0.000 0.298 210 V C -0.272 175.991 176.094 0.282 0.000 1.028 210 V CA -0.797 61.658 62.300 0.258 0.000 0.860 210 V CB 1.862 33.804 31.823 0.199 0.000 0.991 210 V HN 0.832 nan 8.190 nan 0.000 0.427 211 E N 5.104 125.474 120.200 0.283 0.000 2.317 211 E HA 0.664 4.943 4.350 -0.119 0.000 0.270 211 E C -1.684 175.066 176.600 0.250 0.000 0.885 211 E CA -0.978 55.600 56.400 0.298 0.000 0.760 211 E CB 2.671 32.543 29.700 0.286 0.000 1.227 211 E HN 0.361 nan 8.360 nan 0.000 0.434 212 I N 2.226 122.977 120.570 0.302 0.000 2.354 212 I HA 0.187 4.285 4.170 -0.119 0.000 0.292 212 I C -0.091 176.178 176.117 0.253 0.000 0.989 212 I CA -0.734 60.707 61.300 0.234 0.000 1.188 212 I CB 1.091 39.215 38.000 0.206 0.000 1.342 212 I HN 0.706 nan 8.210 nan 0.000 0.457 213 Q N 6.073 125.989 119.800 0.193 0.000 2.286 213 Q HA 0.521 4.790 4.340 -0.119 0.000 0.257 213 Q C -0.863 175.254 176.000 0.195 0.000 0.941 213 Q CA -0.235 55.669 55.803 0.168 0.000 0.912 213 Q CB 1.270 30.087 28.738 0.133 0.000 1.192 213 Q HN 0.548 nan 8.270 nan 0.000 0.410 214 V N 1.821 121.843 119.914 0.180 0.000 3.001 214 V HA 0.749 4.798 4.120 -0.119 0.000 0.314 214 V C -1.073 175.113 176.094 0.153 0.000 1.099 214 V CA -1.045 61.369 62.300 0.188 0.000 0.989 214 V CB 2.000 33.980 31.823 0.262 0.000 1.040 214 V HN 0.753 nan 8.190 nan 0.000 0.434 215 L N 2.518 123.826 121.223 0.143 0.000 2.410 215 L HA 0.942 5.211 4.340 -0.119 0.000 0.270 215 L C -0.173 176.784 176.870 0.146 0.000 0.983 215 L CA -0.633 54.287 54.840 0.132 0.000 0.822 215 L CB 2.036 44.139 42.059 0.073 0.000 1.285 215 L HN 1.094 nan 8.230 nan 0.000 0.409 216 A N 1.003 123.928 122.820 0.174 0.000 2.422 216 A HA 0.548 4.797 4.320 -0.119 0.000 0.302 216 A C -0.359 177.268 177.584 0.071 0.000 1.041 216 A CA -0.600 51.527 52.037 0.150 0.000 0.708 216 A CB 1.256 20.414 19.000 0.263 0.000 1.257 216 A HN 0.798 nan 8.150 nan 0.000 0.414 217 D N 0.965 121.389 120.400 0.040 0.000 2.349 217 D HA 0.250 4.819 4.640 -0.119 0.000 0.215 217 D C 1.185 177.479 176.300 -0.009 0.000 1.016 217 D CA 0.909 54.913 54.000 0.006 0.000 0.870 217 D CB -0.019 40.784 40.800 0.005 0.000 0.917 217 D HN 1.622 nan 8.370 nan 0.000 0.524 218 G N 0.362 109.163 108.800 0.001 0.000 2.155 218 G HA2 -0.363 3.526 3.960 -0.119 0.000 0.257 218 G HA3 -0.363 3.526 3.960 -0.119 0.000 0.257 218 G C 0.628 175.527 174.900 -0.002 0.000 0.983 218 G CA 0.463 45.556 45.100 -0.011 0.000 0.676 218 G HN 0.489 nan 8.290 nan 0.000 0.528 219 Q N -1.092 118.711 119.800 0.005 0.000 2.155 219 Q HA 0.457 4.726 4.340 -0.119 0.000 0.220 219 Q C 1.680 177.685 176.000 0.009 0.000 0.819 219 Q CA 0.404 56.209 55.803 0.004 0.000 1.032 219 Q CB 1.021 29.759 28.738 -0.000 0.000 1.151 219 Q HN 1.361 nan 8.270 nan 0.000 0.487 220 G N 1.042 109.853 108.800 0.018 0.000 2.213 220 G HA2 -0.231 3.658 3.960 -0.119 0.000 0.226 220 G HA3 -0.231 3.658 3.960 -0.119 0.000 0.226 220 G C -0.150 174.765 174.900 0.025 0.000 0.992 220 G CA -0.365 44.747 45.100 0.021 0.000 0.632 220 G HN 0.395 nan 8.290 nan 0.000 0.511 221 N N 0.793 119.509 118.700 0.027 0.000 2.430 221 N HA 0.717 5.386 4.740 -0.119 0.000 0.292 221 N C -0.214 175.324 175.510 0.047 0.000 1.051 221 N CA 0.344 53.410 53.050 0.027 0.000 0.917 221 N CB 1.875 40.371 38.487 0.015 0.000 1.164 221 N HN 0.866 nan 8.380 nan 0.000 0.484 222 A N 1.596 124.446 122.820 0.049 0.000 2.488 222 A HA 0.622 4.871 4.320 -0.119 0.000 0.295 222 A C -0.970 176.651 177.584 0.062 0.000 1.045 222 A CA -0.699 51.384 52.037 0.077 0.000 0.703 222 A CB 0.591 19.654 19.000 0.105 0.000 1.271 222 A HN 0.726 nan 8.150 nan 0.000 0.400 223 I N -0.473 120.132 120.570 0.058 0.000 2.785 223 I HA 0.878 4.976 4.170 -0.119 0.000 0.302 223 I C -0.754 175.406 176.117 0.071 0.000 1.069 223 I CA -1.233 60.068 61.300 0.002 0.000 1.045 223 I CB 2.044 39.991 38.000 -0.088 0.000 1.236 223 I HN 0.744 nan 8.210 nan 0.000 0.429 224 Y N 2.685 122.982 120.300 -0.005 0.000 2.387 224 Y HA 0.786 5.262 4.550 -0.124 0.000 0.336 224 Y C -1.041 174.857 175.900 -0.002 0.000 1.067 224 Y CA -1.407 56.695 58.100 0.003 0.000 1.114 224 Y CB 1.328 39.768 38.460 -0.033 0.000 1.208 224 Y HN 0.472 nan 8.280 nan 0.000 0.458 225 L N 4.787 126.074 121.223 0.108 0.000 2.784 225 L HA 0.664 4.933 4.340 -0.119 0.000 0.241 225 L C 0.557 177.490 176.870 0.104 0.000 1.352 225 L CA 0.190 55.052 54.840 0.037 0.000 0.911 225 L CB -0.149 41.932 42.059 0.037 0.000 1.227 225 L HN 1.156 nan 8.230 nan 0.000 0.501 226 A N 0.623 123.553 122.820 0.182 0.000 6.082 226 A HA -0.132 4.117 4.320 -0.119 0.000 0.269 226 A C 0.303 177.957 177.584 0.118 0.000 2.078 226 A CA 1.210 53.343 52.037 0.160 0.000 0.711 226 A CB -0.623 18.430 19.000 0.088 0.000 1.114 226 A HN 0.608 nan 8.150 nan 0.000 0.371 227 E N 0.440 120.683 120.200 0.072 0.000 2.378 227 E HA 0.814 5.093 4.350 -0.119 0.000 0.265 227 E C -0.631 176.008 176.600 0.064 0.000 0.932 227 E CA -0.888 55.553 56.400 0.069 0.000 0.795 227 E CB 1.314 31.037 29.700 0.038 0.000 1.296 227 E HN 0.795 nan 8.360 nan 0.000 0.438 228 R N 0.357 120.913 120.500 0.095 0.000 2.628 228 R HA 0.344 4.613 4.340 -0.119 0.000 0.288 228 R C -1.061 175.318 176.300 0.132 0.000 0.980 228 R CA -0.847 55.306 56.100 0.087 0.000 0.891 228 R CB 1.669 32.022 30.300 0.089 0.000 1.188 228 R HN 0.532 nan 8.270 nan 0.000 0.450 229 D N 1.774 122.240 120.400 0.110 0.000 2.274 229 D HA 0.197 4.766 4.640 -0.119 0.000 0.239 229 D C -0.425 175.952 176.300 0.130 0.000 1.104 229 D CA -0.320 53.768 54.000 0.147 0.000 0.840 229 D CB 1.242 42.114 40.800 0.120 0.000 1.100 229 D HN 0.573 nan 8.370 nan 0.000 0.477 230 C N 2.886 122.265 119.300 0.132 0.000 2.778 230 C HA 0.198 4.587 4.460 -0.119 0.000 0.252 230 C C 1.838 176.797 174.990 -0.053 0.000 1.693 230 C CA -0.506 58.487 59.018 -0.040 0.000 1.724 230 C CB -1.105 26.470 27.740 -0.275 0.000 3.153 230 C HN 0.534 nan 8.230 nan 0.000 0.493 231 S N 0.967 116.716 115.700 0.081 0.000 2.447 231 S HA -0.050 4.349 4.470 -0.119 0.000 0.233 231 S C 0.851 175.486 174.600 0.059 0.000 1.006 231 S CA 0.790 59.045 58.200 0.091 0.000 0.957 231 S CB -0.180 63.094 63.200 0.124 0.000 0.773 231 S HN 0.638 nan 8.310 nan 0.000 0.507 232 M N 2.959 122.596 119.600 0.061 0.000 2.341 232 M HA 0.193 4.602 4.480 -0.119 0.000 0.336 232 M C -0.512 175.783 176.300 -0.009 0.000 1.489 232 M CA 0.517 55.849 55.300 0.054 0.000 1.278 232 M CB -0.477 32.149 32.600 0.044 0.000 1.657 232 M HN 0.113 nan 8.290 nan 0.000 0.455 233 Q N 3.036 122.824 119.800 -0.020 0.000 2.416 233 Q HA 0.592 4.861 4.340 -0.119 0.000 0.281 233 Q C -1.101 174.837 176.000 -0.104 0.000 1.067 233 Q CA -1.006 54.756 55.803 -0.068 0.000 0.809 233 Q CB 3.055 31.754 28.738 -0.065 0.000 1.418 233 Q HN 0.608 nan 8.270 nan 0.000 0.411 234 R N 1.163 121.569 120.500 -0.155 0.000 2.532 234 R HA 0.375 4.643 4.340 -0.119 0.000 0.297 234 R C -0.783 175.380 176.300 -0.228 0.000 0.984 234 R CA -0.376 55.587 56.100 -0.228 0.000 0.884 234 R CB 0.893 30.978 30.300 -0.359 0.000 1.182 234 R HN 0.695 nan 8.270 nan 0.000 0.442 235 R N 3.815 124.158 120.500 -0.262 0.000 3.322 235 R HA -0.228 4.041 4.340 -0.119 0.000 0.253 235 R C -0.646 175.565 176.300 -0.149 0.000 0.987 235 R CA 1.299 57.252 56.100 -0.245 0.000 0.666 235 R CB -2.090 28.132 30.300 -0.131 0.000 1.072 235 R HN 1.071 nan 8.270 nan 0.000 0.447 236 H N -2.863 116.185 119.070 -0.037 0.000 3.179 236 H HA -0.181 4.304 4.556 -0.119 0.000 0.250 236 H C -0.093 175.201 175.328 -0.058 0.000 1.142 236 H CA 1.638 57.668 56.048 -0.030 0.000 1.165 236 H CB -0.641 29.116 29.762 -0.008 0.000 1.253 236 H HN 0.443 nan 8.280 nan 0.000 0.325 237 Q N 1.275 121.063 119.800 -0.020 0.000 2.293 237 Q HA 0.348 4.617 4.340 -0.119 0.000 0.261 237 Q C 0.153 176.102 176.000 -0.085 0.000 0.960 237 Q CA -0.654 55.117 55.803 -0.054 0.000 0.882 237 Q CB 1.849 30.547 28.738 -0.066 0.000 1.275 237 Q HN 0.333 nan 8.270 nan 0.000 0.445 238 K N 0.931 121.271 120.400 -0.100 0.000 2.382 238 K HA 0.144 4.393 4.320 -0.119 0.000 0.275 238 K C 0.562 177.113 176.600 -0.082 0.000 1.009 238 K CA -0.137 56.083 56.287 -0.111 0.000 0.970 238 K CB 0.932 33.343 32.500 -0.148 0.000 0.934 238 K HN 0.294 nan 8.250 nan 0.000 0.479 239 V N 1.864 121.739 119.914 -0.065 0.000 3.090 239 V HA 0.042 4.091 4.120 -0.119 0.000 0.237 239 V C 0.012 176.085 176.094 -0.036 0.000 1.209 239 V CA 0.167 62.441 62.300 -0.044 0.000 1.209 239 V CB 1.160 32.959 31.823 -0.040 0.000 0.971 239 V HN 0.449 nan 8.190 nan 0.000 0.477 240 V N 1.028 120.919 119.914 -0.039 0.000 2.656 240 V HA 0.612 4.661 4.120 -0.119 0.000 0.307 240 V C -1.101 174.999 176.094 0.011 0.000 1.051 240 V CA -0.583 61.703 62.300 -0.024 0.000 0.893 240 V CB 2.083 33.858 31.823 -0.082 0.000 0.999 240 V HN 0.455 nan 8.190 nan 0.000 0.426 241 E N 2.388 122.606 120.200 0.030 0.000 2.336 241 E HA 0.759 5.037 4.350 -0.119 0.000 0.267 241 E C -1.056 175.594 176.600 0.084 0.000 0.906 241 E CA -0.871 55.556 56.400 0.045 0.000 0.781 241 E CB 2.480 32.182 29.700 0.004 0.000 1.261 241 E HN 0.863 nan 8.360 nan 0.000 0.436 242 E N -0.022 120.230 120.200 0.085 0.000 2.413 242 E HA 0.841 5.120 4.350 -0.119 0.000 0.277 242 E C -1.584 174.990 176.600 -0.043 0.000 0.958 242 E CA -1.484 54.951 56.400 0.059 0.000 0.779 242 E CB 1.874 31.690 29.700 0.193 0.000 1.278 242 E HN 0.453 nan 8.360 nan 0.000 0.456 243 A N 2.037 124.728 122.820 -0.215 0.000 2.455 243 A HA 0.683 4.932 4.320 -0.119 0.000 0.300 243 A C -2.745 174.503 177.584 -0.560 0.000 1.040 243 A CA -1.593 50.301 52.037 -0.238 0.000 0.697 243 A CB 1.538 20.483 19.000 -0.092 0.000 1.265 243 A HN 0.535 nan 8.150 nan 0.000 0.407 244 P HA 0.336 nan 4.420 nan 0.000 0.275 244 P C -0.031 177.240 177.300 -0.048 0.000 1.270 244 P CA -0.022 63.010 63.100 -0.112 0.000 0.791 244 P CB 0.617 32.308 31.700 -0.016 0.000 1.089 245 A N 0.835 123.658 122.820 0.004 0.000 2.354 245 A HA 0.437 4.686 4.320 -0.119 0.000 0.281 245 A C -2.135 175.466 177.584 0.027 0.000 1.174 245 A CA -1.476 50.576 52.037 0.024 0.000 0.828 245 A CB -1.293 17.695 19.000 -0.020 0.000 1.099 245 A HN 0.343 nan 8.150 nan 0.000 0.516 246 P HA 0.231 nan 4.420 nan 0.000 0.264 246 P C 1.171 178.460 177.300 -0.018 0.000 1.183 246 P CA 1.847 64.948 63.100 0.002 0.000 0.763 246 P CB 0.720 32.387 31.700 -0.055 0.000 0.807 247 G N 2.745 111.531 108.800 -0.023 0.000 2.241 247 G HA2 -0.213 3.675 3.960 -0.119 0.000 0.244 247 G HA3 -0.213 3.675 3.960 -0.119 0.000 0.244 247 G C 0.177 175.073 174.900 -0.007 0.000 0.998 247 G CA -0.458 44.639 45.100 -0.005 0.000 0.621 247 G HN 0.483 nan 8.290 nan 0.000 0.519 248 I N 3.515 124.057 120.570 -0.047 0.000 2.436 248 I HA 0.273 4.372 4.170 -0.119 0.000 0.289 248 I C 1.505 177.617 176.117 -0.009 0.000 1.083 248 I CA 0.442 61.703 61.300 -0.064 0.000 1.372 248 I CB -0.188 37.750 38.000 -0.103 0.000 1.408 248 I HN 0.389 nan 8.210 nan 0.000 0.516 249 T N 4.834 119.394 114.554 0.009 0.000 2.849 249 T HA 0.296 4.575 4.350 -0.119 0.000 0.284 249 T C -1.697 173.021 174.700 0.030 0.000 1.004 249 T CA -1.574 60.538 62.100 0.020 0.000 1.021 249 T CB 1.068 69.948 68.868 0.021 0.000 1.013 249 T HN 0.307 nan 8.240 nan 0.000 0.527 250 P HA -0.070 nan 4.420 nan 0.000 0.217 250 P C 1.139 178.471 177.300 0.052 0.000 1.148 250 P CA 0.985 64.115 63.100 0.051 0.000 0.828 250 P CB 0.077 31.808 31.700 0.052 0.000 0.783 251 E N -0.958 119.267 120.200 0.043 0.000 2.046 251 E HA -0.114 4.165 4.350 -0.119 0.000 0.190 251 E C 1.827 178.462 176.600 0.059 0.000 0.982 251 E CA 0.736 57.162 56.400 0.044 0.000 0.800 251 E CB -1.167 28.548 29.700 0.025 0.000 0.756 251 E HN 0.084 nan 8.360 nan 0.000 0.449 252 L N 0.797 122.054 121.223 0.056 0.000 2.093 252 L HA -0.058 4.211 4.340 -0.119 0.000 0.208 252 L C 2.274 179.193 176.870 0.083 0.000 1.085 252 L CA 1.587 56.489 54.840 0.104 0.000 0.755 252 L CB -0.315 41.813 42.059 0.116 0.000 0.904 252 L HN -0.011 nan 8.230 nan 0.000 0.435 253 R N -0.054 120.460 120.500 0.023 0.000 2.080 253 R HA -0.220 4.049 4.340 -0.119 0.000 0.236 253 R C 2.496 178.699 176.300 -0.163 0.000 1.137 253 R CA 1.968 58.038 56.100 -0.050 0.000 0.943 253 R CB -0.311 30.007 30.300 0.030 0.000 0.846 253 R HN 0.496 nan 8.270 nan 0.000 0.431 254 R N -0.968 119.499 120.500 -0.055 0.000 2.115 254 R HA -0.193 4.076 4.340 -0.119 0.000 0.230 254 R C 2.162 178.331 176.300 -0.218 0.000 1.111 254 R CA 1.613 57.648 56.100 -0.108 0.000 0.976 254 R CB -1.002 29.339 30.300 0.068 0.000 0.870 254 R HN 0.361 nan 8.270 nan 0.000 0.445 255 Y N 1.363 121.533 120.300 -0.217 0.000 2.070 255 Y HA -0.229 4.250 4.550 -0.118 0.000 0.280 255 Y C 2.114 177.800 175.900 -0.357 0.000 1.148 255 Y CA 1.887 59.858 58.100 -0.215 0.000 1.125 255 Y CB -0.242 38.145 38.460 -0.121 0.000 0.975 255 Y HN 0.109 nan 8.280 nan 0.000 0.492 256 I N 0.574 120.892 120.570 -0.420 0.000 2.500 256 I HA -0.010 4.089 4.170 -0.119 0.000 0.252 256 I C 2.422 178.067 176.117 -0.786 0.000 1.142 256 I CA 1.604 62.442 61.300 -0.769 0.000 1.451 256 I CB -1.012 36.193 38.000 -1.325 0.000 1.093 256 I HN 0.333 nan 8.210 nan 0.000 0.430 257 G N -0.259 108.003 108.800 -0.898 0.000 2.421 257 G HA2 -0.240 3.649 3.960 -0.119 0.000 0.216 257 G HA3 -0.240 3.649 3.960 -0.119 0.000 0.216 257 G C 1.557 175.805 174.900 -1.087 0.000 1.171 257 G CA 0.788 45.038 45.100 -1.416 0.000 0.775 257 G HN 0.471 nan 8.290 nan 0.000 0.543 258 E N 0.060 119.774 120.200 -0.811 0.000 2.110 258 E HA -0.100 4.179 4.350 -0.119 0.000 0.193 258 E C 2.750 179.145 176.600 -0.342 0.000 0.988 258 E CA 0.610 56.799 56.400 -0.351 0.000 0.804 258 E CB -0.080 29.480 29.700 -0.233 0.000 0.745 258 E HN 0.324 nan 8.360 nan 0.000 0.458 259 R N -0.075 120.140 120.500 -0.476 0.000 2.092 259 R HA -0.067 4.202 4.340 -0.119 0.000 0.231 259 R C 2.435 178.472 176.300 -0.438 0.000 1.119 259 R CA 1.166 57.005 56.100 -0.435 0.000 0.970 259 R CB -0.274 29.719 30.300 -0.512 0.000 0.864 259 R HN 0.222 nan 8.270 nan 0.000 0.440 260 C N -0.158 118.822 119.300 -0.534 0.000 2.446 260 C HA -0.015 4.374 4.460 -0.119 0.000 0.277 260 C C 2.871 177.616 174.990 -0.408 0.000 1.275 260 C CA 0.744 59.309 59.018 -0.755 0.000 1.727 260 C CB -0.842 26.480 27.740 -0.697 0.000 2.010 260 C HN 0.599 nan 8.230 nan 0.000 0.486 261 A N 0.405 123.118 122.820 -0.178 0.000 1.933 261 A HA -0.236 4.013 4.320 -0.119 0.000 0.218 261 A C 2.227 179.789 177.584 -0.037 0.000 1.175 261 A CA 2.036 54.068 52.037 -0.007 0.000 0.628 261 A CB -0.572 18.487 19.000 0.098 0.000 0.814 261 A HN 0.694 nan 8.150 nan 0.000 0.444 262 K N -0.302 120.035 120.400 -0.106 0.000 2.057 262 K HA -0.076 4.173 4.320 -0.119 0.000 0.207 262 K C 2.183 178.736 176.600 -0.078 0.000 1.049 262 K CA 1.178 57.412 56.287 -0.088 0.000 0.931 262 K CB -0.358 32.069 32.500 -0.122 0.000 0.714 262 K HN 0.345 nan 8.250 nan 0.000 0.440 263 A N 1.076 123.810 122.820 -0.143 0.000 1.917 263 A HA -0.220 4.029 4.320 -0.119 0.000 0.219 263 A C 2.456 180.067 177.584 0.045 0.000 1.182 263 A CA 1.858 53.837 52.037 -0.096 0.000 0.633 263 A CB -1.156 17.706 19.000 -0.229 0.000 0.819 263 A HN 0.589 nan 8.150 nan 0.000 0.448 264 C N -1.354 118.005 119.300 0.100 0.000 2.413 264 C HA -0.098 4.291 4.460 -0.119 0.000 0.276 264 C C 2.752 177.832 174.990 0.151 0.000 1.236 264 C CA 1.172 60.306 59.018 0.193 0.000 1.735 264 C CB -1.356 26.512 27.740 0.213 0.000 2.031 264 C HN 0.482 nan 8.230 nan 0.000 0.474 265 V N 1.208 121.172 119.914 0.083 0.000 2.295 265 V HA -0.204 3.845 4.120 -0.119 0.000 0.246 265 V C 2.088 178.210 176.094 0.046 0.000 1.049 265 V CA 2.323 64.657 62.300 0.058 0.000 1.024 265 V CB -0.746 31.094 31.823 0.027 0.000 0.648 265 V HN 0.470 nan 8.190 nan 0.000 0.447 266 D N 0.404 120.821 120.400 0.029 0.000 2.144 266 D HA -0.109 4.460 4.640 -0.119 0.000 0.199 266 D C 1.807 178.127 176.300 0.033 0.000 0.984 266 D CA 1.729 55.738 54.000 0.016 0.000 0.834 266 D CB -0.195 40.599 40.800 -0.011 0.000 0.955 266 D HN 0.669 nan 8.370 nan 0.000 0.465 267 I N -3.662 116.948 120.570 0.066 0.000 3.875 267 I HA 0.342 4.441 4.170 -0.119 0.000 0.329 267 I C 1.014 177.193 176.117 0.103 0.000 1.295 267 I CA 0.261 61.611 61.300 0.084 0.000 1.129 267 I CB -0.040 38.025 38.000 0.109 0.000 1.008 267 I HN -0.032 nan 8.210 nan 0.000 0.413 268 G N 1.631 110.488 108.800 0.096 0.000 2.273 268 G HA2 -0.364 3.525 3.960 -0.119 0.000 0.280 268 G HA3 -0.364 3.525 3.960 -0.119 0.000 0.280 268 G C -0.012 174.946 174.900 0.097 0.000 1.047 268 G CA 0.306 45.452 45.100 0.076 0.000 0.869 268 G HN 0.644 nan 8.290 nan 0.000 0.502 269 Y N 0.378 120.701 120.300 0.039 0.000 2.597 269 Y HA 0.442 4.931 4.550 -0.101 0.000 0.336 269 Y C 0.936 176.856 175.900 0.033 0.000 1.216 269 Y CA 0.071 58.196 58.100 0.041 0.000 1.463 269 Y CB 0.544 39.043 38.460 0.065 0.000 1.303 269 Y HN 0.379 nan 8.280 nan 0.000 0.576 270 R N 3.915 124.019 120.500 -0.661 0.000 2.502 270 R HA 0.547 4.816 4.340 -0.119 0.000 0.300 270 R C -0.327 175.676 176.300 -0.496 0.000 0.984 270 R CA 0.274 56.144 56.100 -0.383 0.000 0.882 270 R CB 0.831 30.987 30.300 -0.240 0.000 1.180 270 R HN 1.038 nan 8.270 nan 0.000 0.444 271 G N 2.069 110.762 108.800 -0.178 0.000 2.500 271 G HA2 0.016 3.905 3.960 -0.119 0.000 0.209 271 G HA3 0.016 3.905 3.960 -0.119 0.000 0.209 271 G C -1.078 173.900 174.900 0.130 0.000 1.283 271 G CA -0.451 44.603 45.100 -0.077 0.000 0.960 271 G HN 0.822 nan 8.290 nan 0.000 0.528 272 A N -0.398 122.490 122.820 0.114 0.000 2.354 272 A HA 0.918 5.167 4.320 -0.119 0.000 0.269 272 A C 0.857 178.610 177.584 0.282 0.000 1.109 272 A CA 1.232 53.370 52.037 0.169 0.000 0.800 272 A CB 0.860 19.904 19.000 0.074 0.000 1.045 272 A HN 2.551 nan 8.150 nan 0.000 0.489 273 G N -0.372 108.530 108.800 0.170 0.000 2.660 273 G HA2 0.608 4.497 3.960 -0.119 0.000 0.290 273 G HA3 0.608 4.497 3.960 -0.119 0.000 0.290 273 G C -1.132 173.690 174.900 -0.130 0.000 1.432 273 G CA -0.362 44.714 45.100 -0.040 0.000 0.807 273 G HN 0.807 nan 8.290 nan 0.000 0.485 274 T N 0.485 114.896 114.554 -0.238 0.000 2.921 274 T HA 0.519 4.797 4.350 -0.119 0.000 0.297 274 T C -1.299 173.216 174.700 -0.309 0.000 1.013 274 T CA -0.203 61.817 62.100 -0.134 0.000 0.990 274 T CB 1.153 70.019 68.868 -0.003 0.000 1.023 274 T HN 0.299 nan 8.240 nan 0.000 0.447 275 F N 2.259 122.214 119.950 0.008 0.000 2.391 275 F HA 0.356 4.905 4.527 0.035 0.000 0.359 275 F C 1.052 176.761 175.800 -0.151 0.000 1.122 275 F CA -0.788 57.179 58.000 -0.054 0.000 1.120 275 F CB 0.887 39.915 39.000 0.046 0.000 1.142 275 F HN 0.412 nan 8.300 nan 0.000 0.483 276 E N 4.075 124.142 120.200 -0.223 0.000 2.174 276 E HA 0.425 4.704 4.350 -0.119 0.000 0.282 276 E C -1.193 175.087 176.600 -0.532 0.000 0.992 276 E CA -0.472 55.767 56.400 -0.268 0.000 0.803 276 E CB 1.430 31.002 29.700 -0.213 0.000 1.090 276 E HN 0.366 nan 8.360 nan 0.000 0.396 277 F N 1.541 121.419 119.950 -0.121 0.000 2.561 277 F HA 0.385 4.864 4.527 -0.080 0.000 0.321 277 F C 0.000 175.792 175.800 -0.014 0.000 1.065 277 F CA -1.011 57.015 58.000 0.043 0.000 0.934 277 F CB 1.154 40.347 39.000 0.321 0.000 1.215 277 F HN 0.165 nan 8.300 nan 0.000 0.471 278 L N 2.576 123.977 121.223 0.297 0.000 2.326 278 L HA 0.337 4.606 4.340 -0.119 0.000 0.278 278 L C -1.035 176.082 176.870 0.413 0.000 1.092 278 L CA -0.432 54.566 54.840 0.263 0.000 0.810 278 L CB 0.971 43.129 42.059 0.166 0.000 1.153 278 L HN 0.486 nan 8.230 nan 0.000 0.439 279 F N 3.710 123.717 119.950 0.095 0.000 2.477 279 F HA 0.505 4.960 4.527 -0.120 0.000 0.335 279 F C -0.348 175.426 175.800 -0.043 0.000 1.130 279 F CA -0.334 57.607 58.000 -0.099 0.000 0.948 279 F CB 1.203 40.048 39.000 -0.259 0.000 1.154 279 F HN 0.455 nan 8.300 nan 0.000 0.439 280 E N 4.782 124.634 120.200 -0.579 0.000 2.335 280 E HA 0.233 4.512 4.350 -0.119 0.000 0.280 280 E C -0.885 175.432 176.600 -0.472 0.000 0.918 280 E CA -0.616 55.535 56.400 -0.416 0.000 0.765 280 E CB 1.067 30.703 29.700 -0.107 0.000 1.218 280 E HN 0.713 nan 8.360 nan 0.000 0.425 281 N N 2.522 120.970 118.700 -0.420 0.000 2.727 281 N HA -0.238 4.431 4.740 -0.119 0.000 0.249 281 N C 0.571 175.850 175.510 -0.386 0.000 1.048 281 N CA 1.504 54.374 53.050 -0.299 0.000 0.714 281 N CB -1.321 37.078 38.487 -0.147 0.000 0.959 281 N HN 0.990 nan 8.380 nan 0.000 0.544 282 G N -1.316 107.083 108.800 -0.667 0.000 2.168 282 G HA2 -0.330 3.559 3.960 -0.119 0.000 0.263 282 G HA3 -0.330 3.559 3.960 -0.119 0.000 0.263 282 G C -0.203 174.428 174.900 -0.448 0.000 0.977 282 G CA 0.851 45.666 45.100 -0.476 0.000 0.659 282 G HN 0.492 nan 8.290 nan 0.000 0.533 283 E N -0.629 119.188 120.200 -0.639 0.000 2.212 283 E HA 0.646 4.925 4.350 -0.119 0.000 0.268 283 E C -0.479 175.731 176.600 -0.651 0.000 0.902 283 E CA -0.771 55.323 56.400 -0.510 0.000 0.779 283 E CB 1.154 30.581 29.700 -0.454 0.000 1.172 283 E HN 0.114 nan 8.360 nan 0.000 0.409 284 F N 1.460 121.212 119.950 -0.329 0.000 2.399 284 F HA 0.338 4.794 4.527 -0.118 0.000 0.334 284 F C -0.184 175.376 175.800 -0.400 0.000 1.097 284 F CA -0.427 57.453 58.000 -0.200 0.000 1.076 284 F CB 0.797 39.600 39.000 -0.329 0.000 1.162 284 F HN 0.283 nan 8.300 nan 0.000 0.495 285 Y N 2.701 123.337 120.300 0.560 0.000 2.322 285 Y HA 0.262 4.738 4.550 -0.124 0.000 0.324 285 Y C -0.427 175.778 175.900 0.509 0.000 1.027 285 Y CA -1.378 56.995 58.100 0.455 0.000 1.179 285 Y CB 0.985 39.583 38.460 0.229 0.000 1.136 285 Y HN 0.467 nan 8.280 nan 0.000 0.449 286 F N 5.275 125.488 119.950 0.439 0.000 2.608 286 F HA 0.148 4.585 4.527 -0.151 0.000 0.380 286 F C 0.607 176.402 175.800 -0.008 0.000 1.083 286 F CA -0.098 57.865 58.000 -0.060 0.000 1.266 286 F CB 0.658 39.618 39.000 -0.066 0.000 1.076 286 F HN 0.525 nan 8.300 nan 0.000 0.574 287 I N 0.867 120.855 120.570 -0.971 0.000 3.812 287 I HA 0.362 4.461 4.170 -0.119 0.000 0.292 287 I C -0.524 174.949 176.117 -1.073 0.000 1.206 287 I CA 0.379 61.249 61.300 -0.718 0.000 1.370 287 I CB -0.370 37.453 38.000 -0.295 0.000 1.328 287 I HN 0.566 nan 8.210 nan 0.000 0.453 288 E N 0.999 120.410 120.200 -1.316 0.000 2.416 288 E HA 0.420 4.699 4.350 -0.119 0.000 0.280 288 E C -1.379 174.974 176.600 -0.412 0.000 1.055 288 E CA -0.876 55.059 56.400 -0.775 0.000 0.825 288 E CB 1.655 31.186 29.700 -0.281 0.000 1.312 288 E HN 0.161 nan 8.360 nan 0.000 0.452 289 M N 2.467 122.047 119.600 -0.034 0.000 2.167 289 M HA 0.368 4.776 4.480 -0.119 0.000 0.333 289 M C -1.485 174.732 176.300 -0.138 0.000 1.030 289 M CA -0.715 54.497 55.300 -0.147 0.000 0.963 289 M CB 1.162 33.618 32.600 -0.239 0.000 1.589 289 M HN 0.441 nan 8.290 nan 0.000 0.431 290 N N 3.734 122.341 118.700 -0.154 0.000 2.406 290 N HA 0.147 4.816 4.740 -0.119 0.000 0.251 290 N C -0.188 175.298 175.510 -0.040 0.000 1.069 290 N CA 0.009 53.023 53.050 -0.059 0.000 0.947 290 N CB 1.139 39.610 38.487 -0.027 0.000 1.111 290 N HN 0.592 nan 8.380 nan 0.000 0.497 291 T N 0.446 115.034 114.554 0.057 0.000 3.591 291 T HA 0.383 4.662 4.350 -0.119 0.000 0.232 291 T C 0.419 175.245 174.700 0.210 0.000 1.116 291 T CA -0.684 61.538 62.100 0.203 0.000 1.063 291 T CB -0.451 68.569 68.868 0.254 0.000 1.227 291 T HN 0.692 nan 8.240 nan 0.000 0.685 292 R N -0.999 119.598 120.500 0.163 0.000 2.780 292 R HA 0.581 4.850 4.340 -0.119 0.000 0.280 292 R C -1.510 174.858 176.300 0.113 0.000 1.016 292 R CA -1.226 54.952 56.100 0.131 0.000 0.854 292 R CB 0.184 30.574 30.300 0.150 0.000 1.293 292 R HN 0.118 nan 8.270 nan 0.000 0.483 293 I N 1.003 121.639 120.570 0.110 0.000 2.938 293 I HA 0.086 4.185 4.170 -0.119 0.000 0.285 293 I C -0.267 175.947 176.117 0.161 0.000 1.182 293 I CA 0.501 61.858 61.300 0.096 0.000 1.388 293 I CB 0.841 38.858 38.000 0.029 0.000 1.390 293 I HN 0.498 nan 8.210 nan 0.000 0.600 294 Q N 3.517 123.407 119.800 0.150 0.000 2.351 294 Q HA 0.337 4.606 4.340 -0.119 0.000 0.273 294 Q C 0.917 176.990 176.000 0.122 0.000 1.077 294 Q CA -0.876 54.979 55.803 0.086 0.000 0.843 294 Q CB 2.076 30.838 28.738 0.041 0.000 1.367 294 Q HN 0.545 nan 8.270 nan 0.000 0.449 295 V N 1.379 121.135 119.914 -0.263 0.000 2.250 295 V HA -0.320 3.729 4.120 -0.119 0.000 0.253 295 V C 1.824 177.892 176.094 -0.043 0.000 1.065 295 V CA 2.480 64.610 62.300 -0.284 0.000 1.039 295 V CB -0.544 30.993 31.823 -0.477 0.000 0.647 295 V HN 0.871 nan 8.190 nan 0.000 0.446 296 E N 0.978 121.147 120.200 -0.052 0.000 2.445 296 E HA -0.157 4.121 4.350 -0.119 0.000 0.189 296 E C 1.633 178.217 176.600 -0.026 0.000 1.069 296 E CA 0.725 57.093 56.400 -0.053 0.000 0.871 296 E CB -0.818 28.858 29.700 -0.039 0.000 0.991 296 E HN 0.951 nan 8.360 nan 0.000 0.481 297 H N 0.873 119.953 119.070 0.016 0.000 2.426 297 H HA -0.004 4.478 4.556 -0.123 0.000 0.298 297 H C -0.907 174.439 175.328 0.030 0.000 1.107 297 H CA 1.388 57.456 56.048 0.034 0.000 1.298 297 H CB -1.577 28.216 29.762 0.052 0.000 1.377 297 H HN 0.188 nan 8.280 nan 0.000 0.519 298 P HA -0.188 nan 4.420 nan 0.000 0.218 298 P C 1.982 179.231 177.300 -0.085 0.000 1.148 298 P CA 1.979 64.903 63.100 -0.294 0.000 0.822 298 P CB -0.156 31.356 31.700 -0.313 0.000 0.784 299 V N -3.705 116.177 119.914 -0.054 0.000 2.407 299 V HA -0.216 3.833 4.120 -0.119 0.000 0.248 299 V C 1.928 178.030 176.094 0.013 0.000 1.055 299 V CA 2.505 64.802 62.300 -0.004 0.000 1.049 299 V CB -2.252 29.568 31.823 -0.006 0.000 0.662 299 V HN 0.060 nan 8.190 nan 0.000 0.455 300 T N 0.411 114.979 114.554 0.025 0.000 2.777 300 T HA -0.123 4.155 4.350 -0.119 0.000 0.266 300 T C 1.812 176.538 174.700 0.043 0.000 1.040 300 T CA 1.933 64.059 62.100 0.044 0.000 1.141 300 T CB -0.321 68.591 68.868 0.073 0.000 0.868 300 T HN 0.696 nan 8.240 nan 0.000 0.444 301 E N 0.792 121.020 120.200 0.047 0.000 2.058 301 E HA -0.128 4.151 4.350 -0.119 0.000 0.194 301 E C 2.260 178.856 176.600 -0.007 0.000 0.997 301 E CA 1.040 57.461 56.400 0.035 0.000 0.801 301 E CB -0.173 29.559 29.700 0.053 0.000 0.746 301 E HN 0.350 nan 8.360 nan 0.000 0.450 302 M N 0.411 120.003 119.600 -0.014 0.000 2.117 302 M HA -0.119 4.289 4.480 -0.119 0.000 0.262 302 M C 2.595 178.843 176.300 -0.086 0.000 1.065 302 M CA 1.352 56.605 55.300 -0.078 0.000 1.114 302 M CB -0.979 31.643 32.600 0.037 0.000 1.361 302 M HN 0.227 nan 8.290 nan 0.000 0.408 303 I N -2.410 118.196 120.570 0.059 0.000 3.419 303 I HA -0.010 4.089 4.170 -0.119 0.000 0.286 303 I C 1.784 177.942 176.117 0.068 0.000 1.268 303 I CA 1.279 62.654 61.300 0.126 0.000 1.414 303 I CB -0.585 37.481 38.000 0.110 0.000 1.074 303 I HN 0.258 nan 8.210 nan 0.000 0.457 304 T N -3.570 111.002 114.554 0.030 0.000 2.971 304 T HA 0.446 4.725 4.350 -0.119 0.000 0.252 304 T C 1.658 176.365 174.700 0.012 0.000 1.022 304 T CA 0.470 62.586 62.100 0.027 0.000 0.980 304 T CB 0.473 69.351 68.868 0.017 0.000 1.044 304 T HN 0.578 nan 8.240 nan 0.000 0.501 305 G N 1.196 109.988 108.800 -0.013 0.000 2.179 305 G HA2 -0.240 3.649 3.960 -0.119 0.000 0.260 305 G HA3 -0.240 3.649 3.960 -0.119 0.000 0.260 305 G C 0.078 174.977 174.900 -0.001 0.000 0.977 305 G CA 0.096 45.185 45.100 -0.018 0.000 0.641 305 G HN 0.760 nan 8.290 nan 0.000 0.533 306 V N 1.576 121.495 119.914 0.010 0.000 2.498 306 V HA 0.405 4.454 4.120 -0.119 0.000 0.279 306 V C 0.282 176.395 176.094 0.033 0.000 1.048 306 V CA -0.482 61.828 62.300 0.017 0.000 0.967 306 V CB 1.799 33.632 31.823 0.017 0.000 0.988 306 V HN 0.326 nan 8.190 nan 0.000 0.473 307 D N 4.351 124.770 120.400 0.031 0.000 2.411 307 D HA 0.211 4.780 4.640 -0.119 0.000 0.225 307 D C 0.898 177.223 176.300 0.041 0.000 1.156 307 D CA -0.070 53.956 54.000 0.043 0.000 0.874 307 D CB 1.214 42.032 40.800 0.030 0.000 1.034 307 D HN 0.457 nan 8.370 nan 0.000 0.502 308 L N 3.854 125.114 121.223 0.062 0.000 2.093 308 L HA -0.157 4.112 4.340 -0.119 0.000 0.208 308 L C 2.133 178.995 176.870 -0.013 0.000 1.085 308 L CA 0.500 55.358 54.840 0.031 0.000 0.755 308 L CB -0.107 41.982 42.059 0.050 0.000 0.904 308 L HN 0.516 nan 8.230 nan 0.000 0.435 309 I N 0.013 120.563 120.570 -0.034 0.000 2.202 309 I HA -0.247 3.852 4.170 -0.119 0.000 0.242 309 I C 2.421 178.543 176.117 0.008 0.000 1.091 309 I CA 1.503 62.785 61.300 -0.030 0.000 1.368 309 I CB -1.003 36.958 38.000 -0.065 0.000 1.058 309 I HN 0.263 nan 8.210 nan 0.000 0.410 310 K N 0.575 120.980 120.400 0.008 0.000 2.063 310 K HA -0.181 4.068 4.320 -0.119 0.000 0.208 310 K C 1.973 178.577 176.600 0.006 0.000 1.048 310 K CA 1.140 57.433 56.287 0.009 0.000 0.928 310 K CB -0.024 32.482 32.500 0.011 0.000 0.713 310 K HN 0.267 nan 8.250 nan 0.000 0.442 311 E N 1.048 121.252 120.200 0.006 0.000 2.110 311 E HA -0.194 4.085 4.350 -0.119 0.000 0.193 311 E C 2.033 178.628 176.600 -0.008 0.000 0.988 311 E CA 1.140 57.541 56.400 0.002 0.000 0.804 311 E CB -0.144 29.562 29.700 0.009 0.000 0.745 311 E HN 0.401 nan 8.360 nan 0.000 0.458 312 Q N 0.262 120.055 119.800 -0.011 0.000 2.112 312 Q HA -0.130 4.139 4.340 -0.119 0.000 0.206 312 Q C 2.449 178.413 176.000 -0.060 0.000 0.987 312 Q CA 1.130 56.906 55.803 -0.045 0.000 0.858 312 Q CB -0.197 28.515 28.738 -0.043 0.000 0.905 312 Q HN 0.279 nan 8.270 nan 0.000 0.420 313 L N -0.148 121.062 121.223 -0.022 0.000 2.093 313 L HA -0.158 4.111 4.340 -0.119 0.000 0.208 313 L C 2.498 179.355 176.870 -0.022 0.000 1.085 313 L CA 1.048 55.876 54.840 -0.019 0.000 0.755 313 L CB -0.302 41.763 42.059 0.010 0.000 0.904 313 L HN 0.142 nan 8.230 nan 0.000 0.435 314 R N 0.114 120.604 120.500 -0.016 0.000 2.075 314 R HA -0.101 4.168 4.340 -0.119 0.000 0.232 314 R C 2.308 178.595 176.300 -0.021 0.000 1.126 314 R CA 1.310 57.401 56.100 -0.014 0.000 0.963 314 R CB -0.376 29.920 30.300 -0.008 0.000 0.858 314 R HN 0.287 nan 8.270 nan 0.000 0.435 315 I N 0.694 121.247 120.570 -0.027 0.000 2.163 315 I HA -0.285 3.814 4.170 -0.119 0.000 0.243 315 I C 2.589 178.678 176.117 -0.046 0.000 1.085 315 I CA 1.372 62.652 61.300 -0.034 0.000 1.347 315 I CB -0.408 37.569 38.000 -0.039 0.000 1.044 315 I HN 0.206 nan 8.210 nan 0.000 0.408 316 A N 0.590 123.372 122.820 -0.064 0.000 1.972 316 A HA -0.110 4.139 4.320 -0.119 0.000 0.219 316 A C 2.325 179.886 177.584 -0.040 0.000 1.169 316 A CA 1.686 53.681 52.037 -0.069 0.000 0.635 316 A CB -0.699 18.239 19.000 -0.103 0.000 0.810 316 A HN 0.447 nan 8.150 nan 0.000 0.446 317 A N -1.730 121.072 122.820 -0.029 0.000 2.252 317 A HA 0.405 4.654 4.320 -0.119 0.000 0.207 317 A C 1.728 179.302 177.584 -0.016 0.000 1.194 317 A CA 1.169 53.196 52.037 -0.018 0.000 0.809 317 A CB -1.055 17.938 19.000 -0.012 0.000 0.814 317 A HN 1.888 nan 8.150 nan 0.000 0.482 318 G N -1.337 107.451 108.800 -0.020 0.000 2.141 318 G HA2 -0.239 3.650 3.960 -0.119 0.000 0.242 318 G HA3 -0.239 3.650 3.960 -0.119 0.000 0.242 318 G C -0.004 174.888 174.900 -0.014 0.000 0.982 318 G CA 0.201 45.290 45.100 -0.017 0.000 0.662 318 G HN 0.628 nan 8.290 nan 0.000 0.527 319 Q N 1.344 121.136 119.800 -0.013 0.000 2.286 319 Q HA 0.394 4.663 4.340 -0.119 0.000 0.257 319 Q C -1.989 174.006 176.000 -0.009 0.000 0.941 319 Q CA -1.599 54.198 55.803 -0.010 0.000 0.912 319 Q CB 1.577 30.310 28.738 -0.008 0.000 1.192 319 Q HN 0.326 nan 8.270 nan 0.000 0.410 320 P HA 0.015 nan 4.420 nan 0.000 0.272 320 P C -0.405 176.894 177.300 -0.003 0.000 1.240 320 P CA -0.250 62.848 63.100 -0.004 0.000 0.791 320 P CB 0.759 32.457 31.700 -0.003 0.000 0.978 321 L N 1.374 122.597 121.223 -0.000 0.000 2.559 321 L HA -0.051 4.218 4.340 -0.119 0.000 0.274 321 L C 1.940 178.807 176.870 -0.005 0.000 1.205 321 L CA 0.269 55.109 54.840 -0.001 0.000 0.907 321 L CB -0.050 42.010 42.059 0.001 0.000 1.153 321 L HN 0.521 nan 8.230 nan 0.000 0.490 322 S N 3.272 118.969 115.700 -0.006 0.000 2.458 322 S HA 0.119 4.518 4.470 -0.119 0.000 0.223 322 S C 0.640 175.233 174.600 -0.012 0.000 1.019 322 S CA -0.112 58.084 58.200 -0.007 0.000 0.937 322 S CB -0.064 63.134 63.200 -0.004 0.000 0.788 322 S HN 0.472 nan 8.310 nan 0.000 0.511 323 I N 2.665 123.225 120.570 -0.017 0.000 2.337 323 I HA 0.255 4.353 4.170 -0.119 0.000 0.291 323 I C 0.091 176.182 176.117 -0.043 0.000 1.046 323 I CA -0.391 60.892 61.300 -0.029 0.000 1.324 323 I CB 0.889 38.869 38.000 -0.034 0.000 1.409 323 I HN 0.028 nan 8.210 nan 0.000 0.494 324 K N 4.328 124.698 120.400 -0.049 0.000 2.118 324 K HA 0.156 4.404 4.320 -0.119 0.000 0.264 324 K C 0.668 177.201 176.600 -0.111 0.000 1.000 324 K CA -0.587 55.663 56.287 -0.061 0.000 0.929 324 K CB 1.011 33.485 32.500 -0.044 0.000 1.021 324 K HN 0.370 nan 8.250 nan 0.000 0.463 325 Q N 2.121 121.844 119.800 -0.129 0.000 2.135 325 Q HA -0.230 4.039 4.340 -0.119 0.000 0.204 325 Q C 1.615 177.473 176.000 -0.236 0.000 0.981 325 Q CA 2.016 57.688 55.803 -0.219 0.000 0.856 325 Q CB 0.002 28.625 28.738 -0.192 0.000 0.902 325 Q HN 0.704 nan 8.270 nan 0.000 0.425 326 E N -0.330 119.779 120.200 -0.152 0.000 2.160 326 E HA -0.242 4.036 4.350 -0.119 0.000 0.195 326 E C 1.155 177.628 176.600 -0.213 0.000 0.991 326 E CA 1.527 57.846 56.400 -0.135 0.000 0.810 326 E CB -0.267 29.404 29.700 -0.050 0.000 0.742 326 E HN 0.552 nan 8.360 nan 0.000 0.466 327 E N 0.828 120.916 120.200 -0.187 0.000 2.478 327 E HA 0.072 4.351 4.350 -0.119 0.000 0.194 327 E C -0.188 176.231 176.600 -0.301 0.000 1.045 327 E CA -0.073 56.240 56.400 -0.145 0.000 0.868 327 E CB 0.796 30.473 29.700 -0.039 0.000 0.885 327 E HN 0.042 nan 8.360 nan 0.000 0.505 328 V N 2.930 122.588 119.914 -0.427 0.000 2.432 328 V HA 0.073 4.122 4.120 -0.119 0.000 0.271 328 V C -0.185 175.592 176.094 -0.528 0.000 1.046 328 V CA -0.093 61.992 62.300 -0.357 0.000 0.945 328 V CB 0.386 32.020 31.823 -0.315 0.000 0.992 328 V HN 0.222 nan 8.190 nan 0.000 0.471 329 H N 3.128 122.177 119.070 -0.034 0.000 2.689 329 H HA 0.372 4.858 4.556 -0.117 0.000 0.346 329 H C -0.712 174.622 175.328 0.010 0.000 1.037 329 H CA -0.613 55.429 56.048 -0.009 0.000 1.234 329 H CB 2.186 31.948 29.762 0.001 0.000 1.572 329 H HN 0.385 nan 8.280 nan 0.000 0.524 330 V N 4.466 124.456 119.914 0.126 0.000 2.470 330 V HA 0.151 4.200 4.120 -0.119 0.000 0.276 330 V C 0.684 176.851 176.094 0.121 0.000 1.040 330 V CA 0.106 62.468 62.300 0.103 0.000 1.008 330 V CB 0.479 32.350 31.823 0.080 0.000 0.990 330 V HN 0.589 nan 8.190 nan 0.000 0.477 331 R N 3.949 124.530 120.500 0.135 0.000 2.532 331 R HA 0.624 4.893 4.340 -0.119 0.000 0.297 331 R C 0.361 176.806 176.300 0.242 0.000 0.984 331 R CA 0.524 56.717 56.100 0.155 0.000 0.884 331 R CB 1.643 32.028 30.300 0.142 0.000 1.182 331 R HN 0.997 nan 8.270 nan 0.000 0.442 332 G N 2.327 111.225 108.800 0.162 0.000 2.593 332 G HA2 -0.262 3.627 3.960 -0.119 0.000 0.237 332 G HA3 -0.262 3.627 3.960 -0.119 0.000 0.237 332 G C -1.320 173.606 174.900 0.043 0.000 1.312 332 G CA -0.081 45.044 45.100 0.041 0.000 0.896 332 G HN 0.767 nan 8.290 nan 0.000 0.574 333 H N -0.248 118.654 119.070 -0.280 0.000 3.038 333 H HA 0.660 5.146 4.556 -0.116 0.000 0.362 333 H C -0.422 174.822 175.328 -0.140 0.000 1.167 333 H CA 0.314 56.274 56.048 -0.146 0.000 1.197 333 H CB 1.555 31.221 29.762 -0.160 0.000 1.840 333 H HN 1.629 nan 8.280 nan 0.000 0.540 334 A N 3.541 126.303 122.820 -0.096 0.000 2.475 334 A HA 0.652 4.901 4.320 -0.119 0.000 0.301 334 A C -1.339 176.291 177.584 0.076 0.000 1.059 334 A CA -0.529 51.551 52.037 0.072 0.000 0.710 334 A CB 1.736 20.818 19.000 0.136 0.000 1.288 334 A HN 0.277 nan 8.150 nan 0.000 0.408 335 V N 1.190 121.186 119.914 0.136 0.000 2.656 335 V HA 0.575 4.624 4.120 -0.119 0.000 0.307 335 V C -0.265 175.893 176.094 0.108 0.000 1.051 335 V CA -0.513 61.880 62.300 0.155 0.000 0.893 335 V CB 1.775 33.736 31.823 0.230 0.000 0.999 335 V HN 0.981 nan 8.190 nan 0.000 0.426 336 E N 2.708 122.957 120.200 0.081 0.000 2.176 336 E HA 0.483 4.762 4.350 -0.119 0.000 0.267 336 E C -1.541 175.085 176.600 0.044 0.000 0.893 336 E CA -0.440 55.991 56.400 0.052 0.000 0.761 336 E CB 1.575 31.281 29.700 0.010 0.000 1.133 336 E HN 0.744 nan 8.360 nan 0.000 0.409 337 C N 5.014 124.348 119.300 0.057 0.000 2.264 337 C HA 0.435 4.824 4.460 -0.119 0.000 0.324 337 C C 0.230 175.254 174.990 0.057 0.000 1.267 337 C CA -0.707 58.339 59.018 0.046 0.000 1.618 337 C CB -0.047 27.730 27.740 0.061 0.000 2.278 337 C HN 0.729 nan 8.230 nan 0.000 0.499 338 R N 3.084 123.602 120.500 0.031 0.000 2.442 338 R HA 0.340 4.609 4.340 -0.119 0.000 0.291 338 R C -0.409 175.935 176.300 0.074 0.000 1.069 338 R CA -0.056 56.063 56.100 0.032 0.000 1.022 338 R CB 0.390 30.693 30.300 0.005 0.000 0.976 338 R HN 0.533 nan 8.270 nan 0.000 0.443 339 I N 3.517 124.145 120.570 0.097 0.000 2.312 339 I HA 0.231 4.330 4.170 -0.119 0.000 0.290 339 I C -0.019 176.168 176.117 0.116 0.000 1.008 339 I CA -0.439 60.947 61.300 0.143 0.000 1.226 339 I CB 0.876 39.029 38.000 0.255 0.000 1.371 339 I HN 0.514 nan 8.210 nan 0.000 0.468 340 N N 4.424 123.192 118.700 0.113 0.000 2.284 340 N HA 0.476 5.145 4.740 -0.119 0.000 0.300 340 N C -0.394 175.178 175.510 0.103 0.000 1.047 340 N CA -0.549 52.565 53.050 0.106 0.000 0.821 340 N CB 2.873 41.425 38.487 0.107 0.000 1.337 340 N HN 0.613 nan 8.380 nan 0.000 0.482 341 A N 2.335 125.212 122.820 0.094 0.000 2.915 341 A HA 0.200 4.449 4.320 -0.119 0.000 0.292 341 A C 0.138 177.760 177.584 0.064 0.000 1.632 341 A CA 0.068 52.150 52.037 0.074 0.000 1.337 341 A CB -0.563 18.478 19.000 0.067 0.000 1.111 341 A HN 0.763 nan 8.150 nan 0.000 0.569 342 E N 1.087 121.323 120.200 0.062 0.000 2.407 342 E HA 0.231 4.510 4.350 -0.119 0.000 0.279 342 E C -1.616 174.979 176.600 -0.008 0.000 1.012 342 E CA -0.983 55.451 56.400 0.056 0.000 0.800 342 E CB 0.752 30.535 29.700 0.139 0.000 1.276 342 E HN 0.271 nan 8.360 nan 0.000 0.452 343 D N 2.196 122.556 120.400 -0.066 0.000 2.458 343 D HA 0.031 4.599 4.640 -0.119 0.000 0.243 343 D C -1.277 174.812 176.300 -0.352 0.000 1.146 343 D CA -1.476 52.428 54.000 -0.161 0.000 0.877 343 D CB 1.234 41.940 40.800 -0.156 0.000 1.176 343 D HN 0.226 nan 8.370 nan 0.000 0.461 344 P HA -0.039 nan 4.420 nan 0.000 0.237 344 P C 0.342 177.275 177.300 -0.613 0.000 1.178 344 P CA 0.659 63.536 63.100 -0.370 0.000 0.766 344 P CB 0.568 32.173 31.700 -0.158 0.000 0.876 345 N N -1.027 117.315 118.700 -0.596 0.000 2.557 345 N HA -0.007 4.662 4.740 -0.119 0.000 0.217 345 N C 1.654 176.863 175.510 -0.502 0.000 1.062 345 N CA 1.506 54.274 53.050 -0.470 0.000 0.863 345 N CB -0.288 38.069 38.487 -0.216 0.000 1.390 345 N HN 0.194 nan 8.380 nan 0.000 0.445 346 T N -2.096 112.213 114.554 -0.408 0.000 3.037 346 T HA 0.145 4.424 4.350 -0.119 0.000 0.251 346 T C 0.456 175.150 174.700 -0.011 0.000 1.079 346 T CA -0.057 61.956 62.100 -0.145 0.000 1.067 346 T CB -0.301 68.527 68.868 -0.066 0.000 0.948 346 T HN 0.106 nan 8.240 nan 0.000 0.496 347 F N -0.649 119.297 119.950 -0.006 0.000 3.069 347 F HA -0.147 4.310 4.527 -0.115 0.000 0.285 347 F C 0.314 176.111 175.800 -0.004 0.000 0.827 347 F CA -0.356 57.642 58.000 -0.004 0.000 1.108 347 F CB -2.490 36.506 39.000 -0.006 0.000 1.252 347 F HN 0.310 nan 8.300 nan 0.000 0.483 348 L N 3.239 124.503 121.223 0.068 0.000 2.513 348 L HA 0.306 4.575 4.340 -0.119 0.000 0.272 348 L C -1.737 175.155 176.870 0.037 0.000 1.187 348 L CA -1.232 53.634 54.840 0.043 0.000 0.895 348 L CB 0.056 42.119 42.059 0.005 0.000 1.147 348 L HN -0.273 nan 8.230 nan 0.000 0.483 349 P HA 0.018 nan 4.420 nan 0.000 0.266 349 P C -0.993 176.309 177.300 0.003 0.000 1.195 349 P CA 0.112 63.228 63.100 0.027 0.000 0.768 349 P CB 0.640 32.348 31.700 0.012 0.000 0.838 350 S N 2.967 118.670 115.700 0.006 0.000 2.060 350 S HA 0.351 4.749 4.470 -0.119 0.000 0.156 350 S C -2.468 172.123 174.600 -0.015 0.000 1.690 350 S CA -1.687 56.508 58.200 -0.008 0.000 1.238 350 S CB -0.257 62.941 63.200 -0.002 0.000 1.150 350 S HN 0.234 nan 8.310 nan 0.000 0.437 351 P HA 0.618 nan 4.420 nan 0.000 0.274 351 P C 0.386 177.643 177.300 -0.072 0.000 1.246 351 P CA 0.319 63.381 63.100 -0.063 0.000 0.795 351 P CB 0.953 32.586 31.700 -0.112 0.000 1.006 352 G N -0.270 108.473 108.800 -0.096 0.000 2.369 352 G HA2 0.074 3.963 3.960 -0.119 0.000 0.295 352 G HA3 0.074 3.963 3.960 -0.119 0.000 0.295 352 G C -1.570 173.257 174.900 -0.122 0.000 1.298 352 G CA -0.878 44.164 45.100 -0.097 0.000 0.940 352 G HN 0.660 nan 8.290 nan 0.000 0.536 353 K N 0.195 120.535 120.400 -0.099 0.000 2.339 353 K HA 0.525 4.774 4.320 -0.119 0.000 0.286 353 K C 0.295 176.861 176.600 -0.057 0.000 1.050 353 K CA -0.494 55.731 56.287 -0.103 0.000 0.956 353 K CB 0.270 32.731 32.500 -0.065 0.000 0.990 353 K HN 0.351 nan 8.250 nan 0.000 0.475 354 I N 5.279 125.814 120.570 -0.059 0.000 2.421 354 I HA -0.029 4.070 4.170 -0.119 0.000 0.291 354 I C 1.448 177.590 176.117 0.043 0.000 1.089 354 I CA -0.115 61.190 61.300 0.008 0.000 1.354 354 I CB 1.105 39.113 38.000 0.014 0.000 1.413 354 I HN 0.840 nan 8.210 nan 0.000 0.513 355 T N 2.896 117.483 114.554 0.055 0.000 3.051 355 T HA 0.112 4.391 4.350 -0.119 0.000 0.255 355 T C 0.814 175.568 174.700 0.090 0.000 1.085 355 T CA 0.081 62.217 62.100 0.061 0.000 1.109 355 T CB 0.248 69.140 68.868 0.040 0.000 0.921 355 T HN 0.549 nan 8.240 nan 0.000 0.488 356 R N -0.409 120.160 120.500 0.116 0.000 2.584 356 R HA 0.593 4.862 4.340 -0.119 0.000 0.276 356 R C -2.423 174.016 176.300 0.233 0.000 1.046 356 R CA -0.985 55.199 56.100 0.141 0.000 0.906 356 R CB 1.698 32.046 30.300 0.079 0.000 1.215 356 R HN 0.217 nan 8.270 nan 0.000 0.449 357 F N 3.076 123.071 119.950 0.075 0.000 2.574 357 F HA 0.450 4.906 4.527 -0.119 0.000 0.313 357 F C -1.746 174.116 175.800 0.104 0.000 1.130 357 F CA -0.488 57.556 58.000 0.074 0.000 0.936 357 F CB 1.776 40.828 39.000 0.087 0.000 1.219 357 F HN 0.707 nan 8.300 nan 0.000 0.445 358 H N 3.820 122.268 119.070 -1.038 0.000 2.877 358 H HA 0.767 5.252 4.556 -0.118 0.000 0.347 358 H C -1.379 173.218 175.328 -1.219 0.000 1.042 358 H CA -0.298 55.182 56.048 -0.946 0.000 1.276 358 H CB 1.724 31.224 29.762 -0.435 0.000 1.681 358 H HN 0.919 nan 8.280 nan 0.000 0.521 359 A N 5.790 127.733 122.820 -1.461 0.000 2.304 359 A HA 0.517 4.766 4.320 -0.119 0.000 0.301 359 A C -2.386 174.745 177.584 -0.756 0.000 1.132 359 A CA -1.506 49.833 52.037 -1.164 0.000 0.819 359 A CB 0.077 18.517 19.000 -0.933 0.000 1.094 359 A HN 0.613 nan 8.150 nan 0.000 0.492 360 P HA 0.446 nan 4.420 nan 0.000 0.276 360 P C 0.165 177.367 177.300 -0.163 0.000 1.244 360 P CA 0.145 63.090 63.100 -0.257 0.000 0.801 360 P CB 1.460 33.054 31.700 -0.178 0.000 1.006 361 G N -1.126 107.635 108.800 -0.065 0.000 3.222 361 G HA2 0.751 4.640 3.960 -0.119 0.000 0.263 361 G HA3 0.751 4.640 3.960 -0.119 0.000 0.263 361 G C -0.430 174.498 174.900 0.046 0.000 1.312 361 G CA -0.634 44.465 45.100 -0.002 0.000 0.934 361 G HN 0.822 nan 8.290 nan 0.000 0.577 362 G N -2.086 106.763 108.800 0.081 0.000 2.497 362 G HA2 0.373 4.262 3.960 -0.119 0.000 0.686 362 G HA3 0.373 4.262 3.960 -0.119 0.000 0.686 362 G C -0.741 174.284 174.900 0.209 0.000 1.288 362 G CA -0.401 44.775 45.100 0.126 0.000 0.899 362 G HN 1.357 nan 8.290 nan 0.000 0.608 363 F N 2.038 122.018 119.950 0.051 0.000 2.578 363 F HA 0.459 4.916 4.527 -0.117 0.000 0.381 363 F C 1.630 177.487 175.800 0.095 0.000 1.069 363 F CA 0.848 58.888 58.000 0.066 0.000 1.231 363 F CB 0.617 39.653 39.000 0.061 0.000 1.086 363 F HN 2.204 nan 8.300 nan 0.000 0.564 364 G N 3.767 112.565 108.800 -0.003 0.000 2.179 364 G HA2 -0.186 3.703 3.960 -0.119 0.000 0.260 364 G HA3 -0.186 3.703 3.960 -0.119 0.000 0.260 364 G C -0.455 174.484 174.900 0.064 0.000 0.977 364 G CA 0.101 45.159 45.100 -0.070 0.000 0.641 364 G HN 0.780 nan 8.290 nan 0.000 0.533 365 V N 1.138 121.111 119.914 0.099 0.000 2.370 365 V HA 0.659 4.708 4.120 -0.119 0.000 0.279 365 V C 0.555 176.731 176.094 0.137 0.000 1.029 365 V CA -0.527 61.841 62.300 0.114 0.000 0.870 365 V CB 1.521 33.405 31.823 0.101 0.000 0.984 365 V HN 0.462 nan 8.190 nan 0.000 0.451 366 R N 5.123 125.715 120.500 0.153 0.000 2.480 366 R HA 0.347 4.616 4.340 -0.119 0.000 0.306 366 R C -1.383 175.068 176.300 0.252 0.000 0.958 366 R CA -0.591 55.605 56.100 0.161 0.000 0.861 366 R CB 1.385 31.742 30.300 0.094 0.000 1.171 366 R HN 0.837 nan 8.270 nan 0.000 0.445 367 W N 6.413 127.737 121.300 0.041 0.000 2.361 367 W HA 0.323 4.915 4.660 -0.113 0.000 0.314 367 W C -1.239 175.313 176.519 0.054 0.000 1.041 367 W CA -0.624 56.754 57.345 0.054 0.000 1.241 367 W CB 1.681 31.181 29.460 0.067 0.000 1.279 367 W HN 0.523 nan 8.180 nan 0.000 0.436 368 E N 4.828 124.709 120.200 -0.533 0.000 2.183 368 E HA 0.261 4.540 4.350 -0.119 0.000 0.250 368 E C -1.037 175.097 176.600 -0.777 0.000 0.901 368 E CA -0.140 55.965 56.400 -0.492 0.000 0.741 368 E CB 1.762 31.308 29.700 -0.256 0.000 1.182 368 E HN 0.315 nan 8.360 nan 0.000 0.425 369 S N 1.415 116.674 115.700 -0.735 0.000 2.543 369 S HA 0.158 4.557 4.470 -0.119 0.000 0.274 369 S C 0.257 174.728 174.600 -0.215 0.000 1.149 369 S CA -0.658 57.212 58.200 -0.549 0.000 0.866 369 S CB 0.555 63.228 63.200 -0.878 0.000 1.111 369 S HN 0.596 nan 8.310 nan 0.000 0.457 370 H N 3.402 122.340 119.070 -0.220 0.000 2.548 370 H HA 0.270 4.755 4.556 -0.119 0.000 0.265 370 H C 1.010 176.181 175.328 -0.261 0.000 0.969 370 H CA 0.175 56.111 56.048 -0.186 0.000 1.155 370 H CB -0.712 28.925 29.762 -0.208 0.000 1.394 370 H HN 0.663 nan 8.280 nan 0.000 0.570 371 I N -0.143 120.021 120.570 -0.677 0.000 2.696 371 I HA 0.349 4.448 4.170 -0.119 0.000 0.284 371 I C -0.682 175.113 176.117 -0.537 0.000 1.129 371 I CA -0.914 59.954 61.300 -0.721 0.000 1.410 371 I CB 0.612 38.235 38.000 -0.628 0.000 1.399 371 I HN 0.034 nan 8.210 nan 0.000 0.579 372 Y N 3.119 123.160 120.300 -0.432 0.000 2.638 372 Y HA 0.761 5.240 4.550 -0.119 0.000 0.335 372 Y C -0.504 175.402 175.900 0.011 0.000 1.155 372 Y CA -1.583 56.394 58.100 -0.205 0.000 1.046 372 Y CB 0.531 38.969 38.460 -0.038 0.000 1.303 372 Y HN 0.821 nan 8.280 nan 0.000 0.460 373 A N 1.204 124.239 122.820 0.358 0.000 2.524 373 A HA 0.458 4.707 4.320 -0.119 0.000 0.250 373 A C 1.368 179.112 177.584 0.267 0.000 1.078 373 A CA 0.969 53.179 52.037 0.287 0.000 0.761 373 A CB -1.313 17.865 19.000 0.295 0.000 1.012 373 A HN 2.245 nan 8.150 nan 0.000 0.500 374 G N 0.828 109.709 108.800 0.136 0.000 2.213 374 G HA2 -0.256 3.633 3.960 -0.119 0.000 0.236 374 G HA3 -0.256 3.633 3.960 -0.119 0.000 0.236 374 G C 0.163 175.069 174.900 0.009 0.000 0.991 374 G CA 0.358 45.526 45.100 0.113 0.000 0.629 374 G HN 1.547 nan 8.290 nan 0.000 0.517 375 Y N 2.818 122.897 120.300 -0.369 0.000 2.425 375 Y HA 0.553 5.032 4.550 -0.119 0.000 0.331 375 Y C 0.430 176.175 175.900 -0.259 0.000 1.157 375 Y CA 0.603 58.355 58.100 -0.579 0.000 1.372 375 Y CB 1.000 38.735 38.460 -1.208 0.000 1.253 375 Y HN 0.056 nan 8.280 nan 0.000 0.536 376 T N 6.798 120.801 114.554 -0.918 0.000 2.733 376 T HA 0.298 4.577 4.350 -0.119 0.000 0.294 376 T C -0.666 173.416 174.700 -1.029 0.000 0.956 376 T CA -0.581 61.095 62.100 -0.707 0.000 0.987 376 T CB 0.353 69.011 68.868 -0.350 0.000 0.920 376 T HN 0.475 nan 8.240 nan 0.000 0.470 377 V N 8.160 127.739 119.914 -0.557 0.000 2.421 377 V HA 0.179 4.227 4.120 -0.119 0.000 0.271 377 V C -1.860 174.167 176.094 -0.112 0.000 1.031 377 V CA -1.477 60.701 62.300 -0.202 0.000 1.032 377 V CB 0.049 31.865 31.823 -0.010 0.000 1.009 377 V HN 0.693 nan 8.190 nan 0.000 0.477 378 P HA 0.268 nan 4.420 nan 0.000 0.276 378 P C -2.044 175.141 177.300 -0.192 0.000 1.244 378 P CA -1.871 61.208 63.100 -0.036 0.000 0.801 378 P CB 0.253 32.113 31.700 0.267 0.000 1.006 379 P HA -0.056 nan 4.420 nan 0.000 0.237 379 P C 0.465 177.441 177.300 -0.539 0.000 1.178 379 P CA 1.186 63.982 63.100 -0.507 0.000 0.766 379 P CB -0.149 31.212 31.700 -0.565 0.000 0.876 380 Y N -1.681 118.406 120.300 -0.355 0.000 2.519 380 Y HA 0.067 4.545 4.550 -0.120 0.000 0.287 380 Y C 1.056 176.597 175.900 -0.600 0.000 1.128 380 Y CA 0.239 57.971 58.100 -0.613 0.000 1.282 380 Y CB -0.669 37.183 38.460 -1.013 0.000 1.027 380 Y HN -0.081 nan 8.280 nan 0.000 0.551 381 Y N -1.027 119.401 120.300 0.213 0.000 2.805 381 Y HA 0.392 4.870 4.550 -0.119 0.000 0.321 381 Y C 0.236 176.200 175.900 0.106 0.000 1.203 381 Y CA -2.505 55.710 58.100 0.192 0.000 1.165 381 Y CB -0.099 38.505 38.460 0.240 0.000 1.371 381 Y HN -0.303 nan 8.280 nan 0.000 0.564 382 D N -0.351 120.205 120.400 0.261 0.000 2.361 382 D HA 0.093 4.661 4.640 -0.119 0.000 0.239 382 D C 1.036 177.421 176.300 0.141 0.000 1.200 382 D CA 0.438 54.520 54.000 0.135 0.000 0.915 382 D CB 0.893 41.741 40.800 0.081 0.000 1.170 382 D HN 0.558 nan 8.370 nan 0.000 0.444 383 S N 0.568 116.327 115.700 0.099 0.000 2.489 383 S HA -0.078 4.321 4.470 -0.119 0.000 0.228 383 S C 1.066 175.733 174.600 0.112 0.000 0.995 383 S CA 0.070 58.331 58.200 0.100 0.000 0.934 383 S CB -0.071 63.180 63.200 0.084 0.000 0.771 383 S HN 0.503 nan 8.310 nan 0.000 0.522 384 M N 2.781 122.446 119.600 0.107 0.000 2.251 384 M HA 0.267 4.676 4.480 -0.119 0.000 0.346 384 M C 0.645 177.034 176.300 0.149 0.000 1.499 384 M CA -0.073 55.289 55.300 0.103 0.000 1.128 384 M CB 0.442 33.086 32.600 0.073 0.000 1.809 384 M HN 0.502 nan 8.290 nan 0.000 0.464 385 I N 1.443 122.089 120.570 0.126 0.000 4.035 385 I HA 0.559 4.658 4.170 -0.119 0.000 0.321 385 I C 0.588 176.694 176.117 -0.018 0.000 1.289 385 I CA -0.189 61.182 61.300 0.118 0.000 1.236 385 I CB 0.402 38.438 38.000 0.060 0.000 1.076 385 I HN 0.631 nan 8.210 nan 0.000 0.418 386 G N 1.163 109.937 108.800 -0.043 0.000 2.559 386 G HA2 0.562 4.450 3.960 -0.119 0.000 0.291 386 G HA3 0.562 4.450 3.960 -0.119 0.000 0.291 386 G C -1.931 172.842 174.900 -0.211 0.000 1.424 386 G CA -0.877 44.050 45.100 -0.287 0.000 0.786 386 G HN 0.080 nan 8.290 nan 0.000 0.485 387 K N -0.158 120.019 120.400 -0.372 0.000 2.482 387 K HA 0.550 4.799 4.320 -0.119 0.000 0.251 387 K C -1.646 174.910 176.600 -0.074 0.000 0.936 387 K CA -0.817 55.383 56.287 -0.145 0.000 0.791 387 K CB 2.922 35.351 32.500 -0.119 0.000 1.213 387 K HN 0.324 nan 8.250 nan 0.000 0.428 388 L N 4.197 125.518 121.223 0.163 0.000 2.287 388 L HA 0.533 4.802 4.340 -0.119 0.000 0.287 388 L C -1.470 175.500 176.870 0.166 0.000 1.022 388 L CA -0.503 54.525 54.840 0.313 0.000 0.814 388 L CB 0.890 43.184 42.059 0.392 0.000 1.217 388 L HN 0.559 nan 8.230 nan 0.000 0.420 389 I N 4.950 125.609 120.570 0.149 0.000 2.418 389 I HA 0.418 4.517 4.170 -0.119 0.000 0.287 389 I C -0.810 175.380 176.117 0.121 0.000 1.008 389 I CA -0.057 61.304 61.300 0.102 0.000 1.104 389 I CB 1.672 39.703 38.000 0.052 0.000 1.264 389 I HN 0.508 nan 8.210 nan 0.000 0.438 390 C N 5.340 124.711 119.300 0.118 0.000 2.379 390 C HA 0.546 4.935 4.460 -0.119 0.000 0.323 390 C C -0.505 174.563 174.990 0.130 0.000 1.262 390 C CA -0.817 58.269 59.018 0.113 0.000 1.581 390 C CB 0.845 28.639 27.740 0.089 0.000 2.221 390 C HN 0.683 nan 8.230 nan 0.000 0.497 391 Y N 1.637 121.925 120.300 -0.019 0.000 2.446 391 Y HA 0.788 5.266 4.550 -0.121 0.000 0.338 391 Y C 0.181 176.028 175.900 -0.088 0.000 1.055 391 Y CA 0.126 58.203 58.100 -0.039 0.000 1.101 391 Y CB 1.545 39.967 38.460 -0.064 0.000 1.221 391 Y HN 0.828 nan 8.280 nan 0.000 0.460 392 G N 3.081 111.285 108.800 -0.992 0.000 2.682 392 G HA2 0.302 4.191 3.960 -0.119 0.000 0.290 392 G HA3 0.302 4.191 3.960 -0.119 0.000 0.290 392 G C -0.786 173.576 174.900 -0.898 0.000 1.425 392 G CA -0.832 43.809 45.100 -0.764 0.000 0.807 392 G HN 0.576 nan 8.290 nan 0.000 0.482 393 E N -0.533 119.429 120.200 -0.396 0.000 2.204 393 E HA 0.025 4.304 4.350 -0.119 0.000 0.195 393 E C 0.831 177.329 176.600 -0.170 0.000 0.990 393 E CA 1.526 57.807 56.400 -0.198 0.000 0.821 393 E CB -0.031 29.631 29.700 -0.064 0.000 0.750 393 E HN 0.589 nan 8.360 nan 0.000 0.477 394 N N -2.014 116.569 118.700 -0.195 0.000 2.853 394 N HA 0.203 4.872 4.740 -0.119 0.000 0.258 394 N C 0.065 175.439 175.510 -0.226 0.000 1.444 394 N CA -0.891 52.063 53.050 -0.160 0.000 0.837 394 N CB 0.756 39.164 38.487 -0.131 0.000 1.489 394 N HN -0.174 nan 8.380 nan 0.000 0.529 395 R N -0.664 119.610 120.500 -0.376 0.000 2.081 395 R HA -0.101 4.168 4.340 -0.119 0.000 0.235 395 R C 0.151 176.254 176.300 -0.329 0.000 1.131 395 R CA 1.801 57.521 56.100 -0.634 0.000 0.960 395 R CB -0.376 29.357 30.300 -0.945 0.000 0.856 395 R HN 0.618 nan 8.270 nan 0.000 0.436 396 D N -0.218 120.036 120.400 -0.244 0.000 2.117 396 D HA -0.130 4.439 4.640 -0.119 0.000 0.197 396 D C 1.915 178.150 176.300 -0.108 0.000 0.987 396 D CA 1.166 55.072 54.000 -0.156 0.000 0.829 396 D CB -0.134 40.591 40.800 -0.125 0.000 0.961 396 D HN 0.089 nan 8.370 nan 0.000 0.460 397 V N 1.426 121.269 119.914 -0.118 0.000 2.295 397 V HA -0.238 3.811 4.120 -0.119 0.000 0.246 397 V C 2.552 178.594 176.094 -0.087 0.000 1.049 397 V CA 1.775 64.016 62.300 -0.097 0.000 1.024 397 V CB -0.862 30.887 31.823 -0.123 0.000 0.648 397 V HN 0.181 nan 8.190 nan 0.000 0.447 398 A N -0.012 122.742 122.820 -0.109 0.000 1.883 398 A HA -0.222 4.027 4.320 -0.119 0.000 0.217 398 A C 2.189 179.787 177.584 0.023 0.000 1.186 398 A CA 2.221 54.232 52.037 -0.044 0.000 0.624 398 A CB -0.590 18.417 19.000 0.012 0.000 0.822 398 A HN 0.520 nan 8.150 nan 0.000 0.444 399 I N -0.487 120.094 120.570 0.019 0.000 2.252 399 I HA -0.238 3.861 4.170 -0.119 0.000 0.245 399 I C 2.982 179.136 176.117 0.063 0.000 1.102 399 I CA 0.921 62.272 61.300 0.086 0.000 1.385 399 I CB -0.354 37.694 38.000 0.080 0.000 1.064 399 I HN 0.359 nan 8.210 nan 0.000 0.414 400 A N 0.945 123.778 122.820 0.021 0.000 1.883 400 A HA -0.239 4.009 4.320 -0.119 0.000 0.217 400 A C 2.389 179.989 177.584 0.026 0.000 1.186 400 A CA 1.720 53.769 52.037 0.020 0.000 0.624 400 A CB -0.621 18.380 19.000 0.001 0.000 0.822 400 A HN 0.313 nan 8.150 nan 0.000 0.444 401 R N -1.929 118.582 120.500 0.020 0.000 2.096 401 R HA -0.110 4.159 4.340 -0.119 0.000 0.235 401 R C 2.203 178.530 176.300 0.045 0.000 1.127 401 R CA 1.644 57.761 56.100 0.029 0.000 0.968 401 R CB -0.347 29.962 30.300 0.016 0.000 0.861 401 R HN 0.572 nan 8.270 nan 0.000 0.440 402 M N 1.300 120.936 119.600 0.059 0.000 2.117 402 M HA -0.145 4.264 4.480 -0.119 0.000 0.262 402 M C 1.560 177.895 176.300 0.058 0.000 1.065 402 M CA 1.795 57.138 55.300 0.072 0.000 1.114 402 M CB 0.040 32.698 32.600 0.096 0.000 1.361 402 M HN -0.114 nan 8.290 nan 0.000 0.408 403 K N -0.230 120.203 120.400 0.055 0.000 2.009 403 K HA -0.168 4.080 4.320 -0.119 0.000 0.210 403 K C 1.798 178.415 176.600 0.029 0.000 1.049 403 K CA 1.737 58.049 56.287 0.043 0.000 0.929 403 K CB -0.481 32.045 32.500 0.044 0.000 0.714 403 K HN 0.367 nan 8.250 nan 0.000 0.440 404 N N 0.837 119.553 118.700 0.028 0.000 2.069 404 N HA -0.170 4.499 4.740 -0.119 0.000 0.191 404 N C 1.726 177.243 175.510 0.011 0.000 1.031 404 N CA 1.602 54.664 53.050 0.019 0.000 0.852 404 N CB -0.504 37.998 38.487 0.024 0.000 1.018 404 N HN 0.230 nan 8.380 nan 0.000 0.423 405 A N 0.956 123.787 122.820 0.019 0.000 1.902 405 A HA -0.034 4.215 4.320 -0.119 0.000 0.217 405 A C 2.373 179.947 177.584 -0.016 0.000 1.181 405 A CA 0.913 52.952 52.037 0.004 0.000 0.623 405 A CB -0.766 18.254 19.000 0.033 0.000 0.818 405 A HN 0.231 nan 8.150 nan 0.000 0.443 406 L N -0.827 120.402 121.223 0.009 0.000 2.131 406 L HA -0.250 4.019 4.340 -0.119 0.000 0.210 406 L C 2.820 179.683 176.870 -0.012 0.000 1.092 406 L CA 1.458 56.303 54.840 0.007 0.000 0.759 406 L CB -0.461 41.614 42.059 0.027 0.000 0.903 406 L HN 0.490 nan 8.230 nan 0.000 0.435 407 Q N -0.433 119.361 119.800 -0.010 0.000 2.172 407 Q HA -0.185 4.084 4.340 -0.119 0.000 0.200 407 Q C 1.961 177.941 176.000 -0.032 0.000 0.964 407 Q CA 1.161 56.954 55.803 -0.016 0.000 0.855 407 Q CB 0.050 28.783 28.738 -0.008 0.000 0.918 407 Q HN 0.544 nan 8.270 nan 0.000 0.444 408 E N 0.292 120.468 120.200 -0.040 0.000 2.216 408 E HA -0.065 4.214 4.350 -0.119 0.000 0.192 408 E C 0.014 176.565 176.600 -0.082 0.000 0.988 408 E CA -0.155 56.217 56.400 -0.047 0.000 0.834 408 E CB 0.187 29.867 29.700 -0.034 0.000 0.772 408 E HN 0.085 nan 8.360 nan 0.000 0.479 409 L N 2.123 123.269 121.223 -0.128 0.000 2.500 409 L HA 0.098 4.367 4.340 -0.119 0.000 0.272 409 L C -0.595 176.200 176.870 -0.125 0.000 1.149 409 L CA 0.740 55.455 54.840 -0.208 0.000 0.897 409 L CB 0.111 42.055 42.059 -0.192 0.000 1.178 409 L HN -0.068 nan 8.230 nan 0.000 0.473 410 I N 7.005 127.481 120.570 -0.157 0.000 2.362 410 I HA 0.373 4.472 4.170 -0.119 0.000 0.289 410 I C -0.500 175.641 176.117 0.040 0.000 0.994 410 I CA -0.275 60.989 61.300 -0.060 0.000 1.158 410 I CB 1.188 39.152 38.000 -0.060 0.000 1.315 410 I HN 0.494 nan 8.210 nan 0.000 0.451 411 I N 5.633 126.270 120.570 0.113 0.000 2.517 411 I HA 0.298 4.397 4.170 -0.119 0.000 0.280 411 I C -1.210 174.977 176.117 0.116 0.000 1.061 411 I CA -0.513 60.909 61.300 0.203 0.000 1.091 411 I CB 1.305 39.443 38.000 0.230 0.000 1.205 411 I HN 0.418 nan 8.210 nan 0.000 0.459 412 D N 3.620 124.084 120.400 0.107 0.000 2.272 412 D HA 0.664 5.233 4.640 -0.119 0.000 0.247 412 D C 0.969 177.301 176.300 0.053 0.000 0.990 412 D CA 0.288 54.326 54.000 0.063 0.000 0.931 412 D CB 2.212 43.042 40.800 0.049 0.000 1.195 412 D HN 0.748 nan 8.370 nan 0.000 0.477 413 G N 0.119 108.937 108.800 0.030 0.000 2.279 413 G HA2 -0.185 3.703 3.960 -0.119 0.000 0.223 413 G HA3 -0.185 3.703 3.960 -0.119 0.000 0.223 413 G C 0.283 175.185 174.900 0.004 0.000 1.015 413 G CA 0.336 45.445 45.100 0.015 0.000 0.621 413 G HN 0.628 nan 8.290 nan 0.000 0.506 414 I N -2.737 117.840 120.570 0.013 0.000 2.969 414 I HA 0.810 4.909 4.170 -0.119 0.000 0.307 414 I C -0.544 175.582 176.117 0.014 0.000 1.149 414 I CA -1.652 59.652 61.300 0.007 0.000 1.008 414 I CB 1.789 39.794 38.000 0.007 0.000 1.232 414 I HN -0.226 nan 8.210 nan 0.000 0.435 415 K N 2.502 122.904 120.400 0.004 0.000 2.237 415 K HA 0.495 4.743 4.320 -0.119 0.000 0.270 415 K C -0.038 176.573 176.600 0.018 0.000 1.015 415 K CA -0.157 56.130 56.287 -0.000 0.000 0.949 415 K CB 1.372 33.859 32.500 -0.022 0.000 0.976 415 K HN 0.952 nan 8.250 nan 0.000 0.472 416 T N -2.077 112.490 114.554 0.022 0.000 2.865 416 T HA 0.255 4.533 4.350 -0.119 0.000 0.294 416 T C 0.534 175.250 174.700 0.028 0.000 1.119 416 T CA -0.919 61.208 62.100 0.046 0.000 1.007 416 T CB 0.987 69.903 68.868 0.080 0.000 1.225 416 T HN 0.464 nan 8.240 nan 0.000 0.515 417 N N 0.588 119.324 118.700 0.059 0.000 2.362 417 N HA 0.023 4.692 4.740 -0.119 0.000 0.204 417 N C 1.346 176.890 175.510 0.057 0.000 1.166 417 N CA -0.114 52.972 53.050 0.060 0.000 0.831 417 N CB -0.605 37.961 38.487 0.132 0.000 1.008 417 N HN 0.383 nan 8.380 nan 0.000 0.472 418 V N 0.900 120.847 119.914 0.055 0.000 2.332 418 V HA -0.249 3.800 4.120 -0.119 0.000 0.248 418 V C 1.666 177.777 176.094 0.029 0.000 1.055 418 V CA 2.066 64.397 62.300 0.052 0.000 1.038 418 V CB -0.435 31.419 31.823 0.053 0.000 0.651 418 V HN 0.263 nan 8.190 nan 0.000 0.450 419 D N -0.417 119.990 120.400 0.012 0.000 2.144 419 D HA -0.129 4.439 4.640 -0.119 0.000 0.199 419 D C 1.917 178.219 176.300 0.003 0.000 0.984 419 D CA 1.000 55.000 54.000 0.000 0.000 0.834 419 D CB -0.252 40.539 40.800 -0.016 0.000 0.955 419 D HN 0.369 nan 8.370 nan 0.000 0.465 420 L N 0.999 122.227 121.223 0.009 0.000 2.017 420 L HA -0.165 4.103 4.340 -0.119 0.000 0.208 420 L C 2.003 178.886 176.870 0.021 0.000 1.073 420 L CA 1.692 56.550 54.840 0.029 0.000 0.745 420 L CB -0.586 41.522 42.059 0.082 0.000 0.894 420 L HN -0.095 nan 8.230 nan 0.000 0.432 421 Q N -0.162 119.650 119.800 0.020 0.000 2.096 421 Q HA -0.195 4.074 4.340 -0.119 0.000 0.204 421 Q C 2.393 178.382 176.000 -0.018 0.000 0.982 421 Q CA 2.192 57.990 55.803 -0.007 0.000 0.850 421 Q CB -0.423 28.325 28.738 0.017 0.000 0.901 421 Q HN 0.622 nan 8.270 nan 0.000 0.422 422 I N 0.417 120.990 120.570 0.004 0.000 2.208 422 I HA -0.316 3.783 4.170 -0.119 0.000 0.245 422 I C 2.542 178.665 176.117 0.010 0.000 1.097 422 I CA 1.305 62.610 61.300 0.009 0.000 1.363 422 I CB -0.218 37.790 38.000 0.013 0.000 1.051 422 I HN 0.155 nan 8.210 nan 0.000 0.413 423 R N 0.513 121.018 120.500 0.009 0.000 2.081 423 R HA -0.099 4.170 4.340 -0.119 0.000 0.235 423 R C 2.325 178.636 176.300 0.020 0.000 1.131 423 R CA 1.362 57.474 56.100 0.021 0.000 0.960 423 R CB -0.303 30.011 30.300 0.023 0.000 0.856 423 R HN 0.347 nan 8.270 nan 0.000 0.436 424 I N 0.335 120.888 120.570 -0.028 0.000 2.226 424 I HA -0.282 3.817 4.170 -0.119 0.000 0.245 424 I C 2.190 178.201 176.117 -0.176 0.000 1.100 424 I CA 1.011 62.245 61.300 -0.111 0.000 1.374 424 I CB -0.202 37.663 38.000 -0.225 0.000 1.057 424 I HN 0.161 nan 8.210 nan 0.000 0.413 425 M N 0.174 119.698 119.600 -0.127 0.000 2.213 425 M HA -0.159 4.250 4.480 -0.119 0.000 0.263 425 M C 1.650 178.055 176.300 0.174 0.000 1.062 425 M CA 1.543 56.862 55.300 0.032 0.000 1.105 425 M CB -1.338 31.294 32.600 0.053 0.000 1.385 425 M HN 0.278 nan 8.290 nan 0.000 0.417 426 N N 0.594 119.357 118.700 0.106 0.000 2.467 426 N HA -0.045 4.624 4.740 -0.119 0.000 0.184 426 N C 0.228 175.818 175.510 0.132 0.000 1.106 426 N CA 0.197 53.312 53.050 0.108 0.000 0.892 426 N CB 0.009 38.538 38.487 0.069 0.000 0.969 426 N HN 0.408 nan 8.380 nan 0.000 0.454 427 D N 1.485 121.989 120.400 0.173 0.000 2.417 427 D HA -0.022 4.547 4.640 -0.119 0.000 0.250 427 D C 0.669 177.091 176.300 0.203 0.000 1.166 427 D CA 0.193 54.315 54.000 0.203 0.000 0.881 427 D CB 1.193 42.151 40.800 0.263 0.000 1.164 427 D HN 0.158 nan 8.370 nan 0.000 0.467 428 E N 2.896 123.183 120.200 0.145 0.000 2.153 428 E HA -0.158 4.121 4.350 -0.119 0.000 0.194 428 E C 1.332 177.978 176.600 0.077 0.000 0.988 428 E CA 0.649 57.108 56.400 0.098 0.000 0.811 428 E CB 0.222 29.965 29.700 0.071 0.000 0.746 428 E HN 0.516 nan 8.360 nan 0.000 0.466 429 N N 0.520 119.255 118.700 0.057 0.000 2.171 429 N HA -0.133 4.536 4.740 -0.119 0.000 0.184 429 N C 1.738 177.212 175.510 -0.059 0.000 1.021 429 N CA 0.704 53.716 53.050 -0.064 0.000 0.854 429 N CB -0.360 37.967 38.487 -0.267 0.000 0.994 429 N HN 0.119 nan 8.380 nan 0.000 0.426 430 F N 2.516 122.381 119.950 -0.142 0.000 2.095 430 F HA -0.169 4.285 4.527 -0.121 0.000 0.298 430 F C 2.399 178.182 175.800 -0.029 0.000 1.104 430 F CA 1.511 59.464 58.000 -0.079 0.000 1.232 430 F CB -0.363 38.629 39.000 -0.013 0.000 0.987 430 F HN 0.004 nan 8.300 nan 0.000 0.475 431 Q N -0.933 118.816 119.800 -0.085 0.000 2.135 431 Q HA -0.282 3.987 4.340 -0.119 0.000 0.204 431 Q C 2.351 178.236 176.000 -0.191 0.000 0.981 431 Q CA 1.787 57.485 55.803 -0.176 0.000 0.856 431 Q CB -0.642 28.096 28.738 0.000 0.000 0.902 431 Q HN 0.602 nan 8.270 nan 0.000 0.425 432 H N -0.270 118.694 119.070 -0.176 0.000 2.353 432 H HA -0.030 4.455 4.556 -0.119 0.000 0.300 432 H C 0.646 175.854 175.328 -0.199 0.000 1.090 432 H CA 1.500 57.455 56.048 -0.154 0.000 1.327 432 H CB 0.150 29.849 29.762 -0.105 0.000 1.383 432 H HN 0.297 nan 8.280 nan 0.000 0.508 433 G N -2.071 106.608 108.800 -0.202 0.000 2.662 433 G HA2 0.093 3.982 3.960 -0.119 0.000 0.686 433 G HA3 0.093 3.982 3.960 -0.119 0.000 0.686 433 G C 0.593 175.453 174.900 -0.067 0.000 1.271 433 G CA 0.171 45.126 45.100 -0.242 0.000 0.816 433 G HN 1.033 nan 8.290 nan 0.000 0.608 434 G N -1.210 107.568 108.800 -0.037 0.000 2.147 434 G HA2 0.174 4.063 3.960 -0.119 0.000 0.244 434 G HA3 0.174 4.063 3.960 -0.119 0.000 0.244 434 G C 0.974 175.898 174.900 0.040 0.000 1.005 434 G CA 1.388 46.508 45.100 0.033 0.000 0.713 434 G HN 2.803 nan 8.290 nan 0.000 0.515 435 T N -0.543 114.008 114.554 -0.005 0.000 2.900 435 T HA 0.457 4.736 4.350 -0.119 0.000 0.307 435 T C 0.780 175.515 174.700 0.058 0.000 1.065 435 T CA 0.256 62.326 62.100 -0.051 0.000 1.105 435 T CB 1.292 69.998 68.868 -0.271 0.000 0.979 435 T HN 0.966 nan 8.240 nan 0.000 0.544 436 N N 1.496 120.252 118.700 0.095 0.000 2.405 436 N HA 0.228 4.897 4.740 -0.119 0.000 0.269 436 N C 1.261 176.807 175.510 0.059 0.000 1.249 436 N CA -0.903 52.197 53.050 0.083 0.000 0.974 436 N CB 0.067 38.604 38.487 0.084 0.000 1.204 436 N HN 0.808 nan 8.380 nan 0.000 0.565 437 I N -4.074 116.442 120.570 -0.090 0.000 2.916 437 I HA -0.050 4.049 4.170 -0.119 0.000 0.267 437 I C 0.503 176.498 176.117 -0.203 0.000 1.263 437 I CA 1.044 62.247 61.300 -0.160 0.000 1.471 437 I CB -0.454 37.413 38.000 -0.221 0.000 1.089 437 I HN 0.409 nan 8.210 nan 0.000 0.468 438 H N -0.897 118.238 119.070 0.108 0.000 2.575 438 H HA 0.068 4.555 4.556 -0.116 0.000 0.267 438 H C 1.524 176.899 175.328 0.079 0.000 0.966 438 H CA 0.308 56.399 56.048 0.072 0.000 1.165 438 H CB -0.195 29.608 29.762 0.068 0.000 1.433 438 H HN 0.433 nan 8.280 nan 0.000 0.544 439 Y N 1.757 122.119 120.300 0.103 0.000 2.097 439 Y HA -0.239 4.239 4.550 -0.120 0.000 0.282 439 Y C 2.396 178.333 175.900 0.061 0.000 1.152 439 Y CA 1.187 59.339 58.100 0.086 0.000 1.136 439 Y CB -0.402 38.109 38.460 0.085 0.000 0.975 439 Y HN 0.096 nan 8.280 nan 0.000 0.498 440 L N 0.853 122.114 121.223 0.064 0.000 2.012 440 L HA -0.231 4.038 4.340 -0.119 0.000 0.210 440 L C 2.123 178.923 176.870 -0.116 0.000 1.073 440 L CA 2.239 57.057 54.840 -0.037 0.000 0.748 440 L CB -0.889 41.186 42.059 0.026 0.000 0.891 440 L HN 0.342 nan 8.230 nan 0.000 0.431 441 E N -0.604 119.552 120.200 -0.074 0.000 2.150 441 E HA -0.260 4.019 4.350 -0.119 0.000 0.193 441 E C 2.063 178.611 176.600 -0.087 0.000 0.985 441 E CA 1.384 57.740 56.400 -0.073 0.000 0.814 441 E CB -0.102 29.564 29.700 -0.057 0.000 0.752 441 E HN 0.651 nan 8.360 nan 0.000 0.466 442 K N 1.406 121.736 120.400 -0.117 0.000 2.062 442 K HA -0.130 4.119 4.320 -0.119 0.000 0.205 442 K C 2.112 178.593 176.600 -0.199 0.000 1.051 442 K CA 1.214 57.422 56.287 -0.132 0.000 0.941 442 K CB -0.079 32.361 32.500 -0.100 0.000 0.719 442 K HN -0.127 nan 8.250 nan 0.000 0.440 443 K N 1.324 121.505 120.400 -0.365 0.000 2.063 443 K HA -0.114 4.135 4.320 -0.119 0.000 0.208 443 K C 2.005 178.523 176.600 -0.136 0.000 1.048 443 K CA 1.508 57.602 56.287 -0.321 0.000 0.928 443 K CB -0.130 32.093 32.500 -0.462 0.000 0.713 443 K HN 0.268 nan 8.250 nan 0.000 0.442 444 L N 0.618 121.783 121.223 -0.096 0.000 2.395 444 L HA 0.053 4.322 4.340 -0.119 0.000 0.218 444 L C 1.526 178.387 176.870 -0.015 0.000 1.130 444 L CA 0.099 54.927 54.840 -0.019 0.000 0.826 444 L CB -0.401 41.678 42.059 0.034 0.000 0.941 444 L HN 0.231 nan 8.230 nan 0.000 0.451 445 G N 0.000 108.776 108.800 -0.040 0.000 5.446 445 G HA2 0.000 3.889 3.960 -0.119 0.000 0.244 445 G HA3 0.000 3.889 3.960 -0.119 0.000 0.244 445 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925