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 2x53_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MLEANVYDNF NPNYYNISDF SMPNGKKEKR GLPIPKARCQ VINYELWETG DATA SEQUENCE YLYTSSATLT VSVEVGDIVQ ILFPEVVPIE EALGKKKKLN LDMVYLVTDV DATA SEQUENCE DESNKATLKN YFWAMIESLD VPNAITKTTN FAIIDYLIDP NKNNLMSYGY DATA SEQUENCE FFNSSIFAGK ATINRKAETS SAHDVAKRIF SKVQFQPTTT IQHAPSETDP DATA SEQUENCE RNLLFINFAS RNWNRKRITT RVDIKQSVTM DTETIVDRSA YNFAVVFVKN DATA SEQUENCE KATDDYTDPP KMYIAKNNGD VIDYSTYHGD GTDLPDVRTA KTLFYDRDDH DATA SEQUENCE GNPPELSTIK VEISPSTIVT RLIFNQNELL PLYVNDLVDI WYEGKLYSGY DATA SEQUENCE IADRVKTEFN DRLIFVESGD KP 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 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 L N 1.959 123.074 121.223 -0.180 0.000 2.334 2 L HA 0.608 4.948 4.340 -0.000 0.000 0.276 2 L C -0.053 176.653 176.870 -0.274 0.000 1.014 2 L CA 0.145 54.780 54.840 -0.342 0.000 0.815 2 L CB 1.575 43.251 42.059 -0.638 0.000 1.268 2 L HN 0.565 nan 8.230 nan 0.000 0.428 3 E N 2.062 122.109 120.200 -0.255 0.000 2.283 3 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 3 E C -0.775 175.724 176.600 -0.168 0.000 1.027 3 E CA -0.312 55.984 56.400 -0.173 0.000 0.843 3 E CB 1.706 31.330 29.700 -0.126 0.000 1.062 3 E HN 0.574 nan 8.360 nan 0.000 0.401 4 A N 3.728 126.473 122.820 -0.125 0.000 2.371 4 A HA 0.514 4.834 4.320 -0.000 0.000 0.311 4 A C -0.614 176.910 177.584 -0.101 0.000 1.068 4 A CA -0.879 51.100 52.037 -0.097 0.000 0.744 4 A CB 0.869 19.816 19.000 -0.089 0.000 1.239 4 A HN 0.437 nan 8.150 nan 0.000 0.435 5 N N 1.335 119.977 118.700 -0.097 0.000 2.469 5 N HA 0.421 5.161 4.740 -0.000 0.000 0.253 5 N C -1.000 174.306 175.510 -0.340 0.000 0.970 5 N CA -0.157 52.747 53.050 -0.242 0.000 0.940 5 N CB 1.728 40.092 38.487 -0.204 0.000 1.128 5 N HN 0.323 nan 8.380 nan 0.000 0.503 6 V N 4.087 123.789 119.914 -0.352 0.000 2.364 6 V HA 0.369 4.488 4.120 -0.000 0.000 0.272 6 V C -0.523 175.376 176.094 -0.325 0.000 1.036 6 V CA -0.467 61.693 62.300 -0.234 0.000 0.880 6 V CB -0.438 31.317 31.823 -0.113 0.000 0.991 6 V HN 0.437 nan 8.190 nan 0.000 0.460 7 Y N 1.429 121.712 120.300 -0.028 0.000 2.549 7 Y HA 0.456 5.006 4.550 -0.000 0.000 0.339 7 Y C 0.575 176.431 175.900 -0.072 0.000 1.053 7 Y CA -1.048 57.049 58.100 -0.004 0.000 1.105 7 Y CB 1.093 39.593 38.460 0.068 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.973 121.469 120.400 0.160 0.000 2.344 8 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 8 D C -0.129 176.188 176.300 0.028 0.000 1.134 8 D CA -0.129 53.918 54.000 0.077 0.000 0.930 8 D CB 0.682 41.540 40.800 0.097 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.522 120.224 118.700 0.002 0.000 2.131 9 N HA -0.173 4.566 4.740 -0.000 0.000 0.276 9 N C -0.456 175.150 175.510 0.161 0.000 1.295 9 N CA 0.192 53.239 53.050 -0.005 0.000 0.818 9 N CB 0.180 38.686 38.487 0.032 0.000 1.049 9 N HN 0.182 nan 8.380 nan 0.000 0.484 10 F N 2.704 122.716 119.950 0.103 0.000 2.678 10 F HA 0.081 4.608 4.527 -0.000 0.000 0.358 10 F C 0.913 176.806 175.800 0.156 0.000 1.256 10 F CA -1.003 57.031 58.000 0.056 0.000 1.278 10 F CB -1.518 37.487 39.000 0.008 0.000 1.681 10 F HN 0.388 nan 8.300 nan 0.000 0.661 11 N N 3.859 122.814 118.700 0.426 0.000 2.434 11 N HA 0.044 4.784 4.740 -0.000 0.000 0.268 11 N C -1.774 173.939 175.510 0.339 0.000 1.256 11 N CA -1.433 51.802 53.050 0.309 0.000 0.914 11 N CB 0.894 39.531 38.487 0.250 0.000 1.088 11 N HN 0.030 nan 8.380 nan 0.000 0.478 12 P HA 0.032 nan 4.420 nan 0.000 0.233 12 P C 0.163 177.529 177.300 0.110 0.000 1.167 12 P CA 0.589 63.769 63.100 0.133 0.000 0.770 12 P CB 0.309 32.038 31.700 0.048 0.000 0.837 13 N N -1.608 117.164 118.700 0.121 0.000 2.459 13 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 13 N C 1.244 176.822 175.510 0.114 0.000 1.046 13 N CA 0.850 53.956 53.050 0.093 0.000 0.904 13 N CB -0.509 38.031 38.487 0.087 0.000 0.964 13 N HN 0.310 nan 8.380 nan 0.000 0.444 14 Y N -0.919 119.377 120.300 -0.007 0.000 2.569 14 Y HA 0.125 4.675 4.550 -0.000 0.000 0.278 14 Y C 1.346 177.133 175.900 -0.188 0.000 1.130 14 Y CA 0.377 58.398 58.100 -0.132 0.000 1.280 14 Y CB -0.223 38.099 38.460 -0.231 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.062 120.465 120.300 0.172 0.000 2.509 15 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 15 Y C 1.033 176.925 175.900 -0.013 0.000 1.133 15 Y CA 1.086 59.234 58.100 0.080 0.000 1.283 15 Y CB -0.336 38.208 38.460 0.140 0.000 1.001 15 Y HN 0.113 nan 8.280 nan 0.000 0.555 16 N N 1.048 119.787 118.700 0.064 0.000 3.052 16 N HA 0.202 4.942 4.740 -0.000 0.000 0.302 16 N C -1.276 174.226 175.510 -0.015 0.000 1.332 16 N CA 0.145 53.196 53.050 0.003 0.000 1.129 16 N CB -0.645 37.832 38.487 -0.018 0.000 1.436 16 N HN 0.141 nan 8.380 nan 0.000 0.536 17 I N -0.065 120.489 120.570 -0.026 0.000 2.478 17 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 17 I C -0.116 176.000 176.117 -0.003 0.000 1.042 17 I CA -0.624 60.648 61.300 -0.047 0.000 1.067 17 I CB 1.980 39.902 38.000 -0.129 0.000 1.233 17 I HN -0.006 nan 8.210 nan 0.000 0.431 18 S N 4.045 119.756 115.700 0.018 0.000 3.983 18 S HA 0.035 4.505 4.470 -0.000 0.000 0.194 18 S C 0.684 175.311 174.600 0.046 0.000 1.464 18 S CA -0.374 57.857 58.200 0.052 0.000 1.021 18 S CB -0.594 62.635 63.200 0.047 0.000 1.424 18 S HN 0.724 nan 8.310 nan 0.000 0.473 19 D N 0.128 120.556 120.400 0.048 0.000 2.433 19 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 19 D C 0.191 176.531 176.300 0.066 0.000 1.114 19 D CA -0.532 53.485 54.000 0.029 0.000 0.837 19 D CB -0.143 40.648 40.800 -0.016 0.000 0.984 19 D HN 0.417 nan 8.370 nan 0.000 0.505 20 F N 2.481 122.418 119.950 -0.021 0.000 2.541 20 F HA 0.266 4.793 4.527 -0.000 0.000 0.378 20 F C 0.329 176.127 175.800 -0.003 0.000 1.068 20 F CA -0.451 57.544 58.000 -0.008 0.000 1.199 20 F CB 1.091 40.093 39.000 0.004 0.000 1.091 20 F HN -0.243 nan 8.300 nan 0.000 0.555 21 S N 8.459 123.795 115.700 -0.607 0.000 2.422 21 S HA 0.302 4.772 4.470 -0.000 0.000 0.283 21 S C 0.207 174.339 174.600 -0.779 0.000 1.163 21 S CA -0.941 56.958 58.200 -0.502 0.000 1.054 21 S CB -0.236 62.778 63.200 -0.310 0.000 0.967 21 S HN 0.618 nan 8.310 nan 0.000 0.499 22 M N 5.978 125.329 119.600 -0.415 0.000 2.240 22 M HA 0.210 4.690 4.480 -0.000 0.000 0.333 22 M C -1.365 174.854 176.300 -0.136 0.000 1.110 22 M CA -1.845 53.337 55.300 -0.197 0.000 1.173 22 M CB 0.081 32.694 32.600 0.023 0.000 1.458 22 M HN 0.383 nan 8.290 nan 0.000 0.458 23 P HA -0.145 nan 4.420 nan 0.000 0.219 23 P C 0.931 178.216 177.300 -0.025 0.000 1.146 23 P CA 1.216 64.296 63.100 -0.034 0.000 0.808 23 P CB -0.143 31.564 31.700 0.011 0.000 0.779 24 N N -1.073 117.620 118.700 -0.012 0.000 2.270 24 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 24 N C 1.488 176.986 175.510 -0.020 0.000 1.016 24 N CA 2.100 55.145 53.050 -0.009 0.000 0.870 24 N CB -0.575 37.914 38.487 0.003 0.000 0.979 24 N HN 0.261 nan 8.380 nan 0.000 0.431 25 G N 0.414 109.193 108.800 -0.035 0.000 3.288 25 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.195 25 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 25 G C -0.042 174.833 174.900 -0.042 0.000 1.093 25 G CA 0.133 45.208 45.100 -0.042 0.000 0.852 25 G HN 0.728 nan 8.290 nan 0.000 0.453 26 K N 1.923 122.310 120.400 -0.021 0.000 2.336 26 K HA 0.521 4.841 4.320 -0.000 0.000 0.262 26 K C -0.159 176.438 176.600 -0.006 0.000 0.992 26 K CA 0.056 56.339 56.287 -0.008 0.000 0.927 26 K CB 0.571 33.076 32.500 0.008 0.000 0.956 26 K HN 0.044 nan 8.250 nan 0.000 0.495 27 K N 2.506 122.912 120.400 0.010 0.000 2.183 27 K HA 0.254 4.574 4.320 -0.000 0.000 0.274 27 K C -0.465 176.186 176.600 0.084 0.000 1.009 27 K CA -0.474 55.832 56.287 0.031 0.000 0.888 27 K CB 1.401 33.911 32.500 0.017 0.000 1.078 27 K HN 0.652 nan 8.250 nan 0.000 0.459 28 E N 1.640 121.941 120.200 0.168 0.000 2.378 28 E HA 0.302 4.652 4.350 -0.000 0.000 0.265 28 E C -0.536 176.184 176.600 0.200 0.000 0.932 28 E CA -0.888 55.626 56.400 0.190 0.000 0.795 28 E CB 2.012 31.847 29.700 0.225 0.000 1.296 28 E HN 0.263 nan 8.360 nan 0.000 0.438 29 K N 1.138 121.624 120.400 0.144 0.000 2.355 29 K HA 0.148 4.468 4.320 -0.000 0.000 0.270 29 K C 0.119 176.782 176.600 0.106 0.000 1.003 29 K CA 0.003 56.376 56.287 0.142 0.000 0.957 29 K CB 0.490 33.106 32.500 0.192 0.000 0.939 29 K HN 0.153 nan 8.250 nan 0.000 0.482 30 R N 1.098 121.670 120.500 0.120 0.000 2.480 30 R HA -0.025 4.315 4.340 -0.000 0.000 0.303 30 R C 0.668 177.013 176.300 0.075 0.000 0.985 30 R CA -0.067 56.084 56.100 0.085 0.000 1.051 30 R CB 0.113 30.458 30.300 0.075 0.000 0.935 30 R HN 0.706 nan 8.270 nan 0.000 0.410 31 G N 3.031 111.679 108.800 -0.253 0.000 2.569 31 G HA2 0.195 4.154 3.960 -0.000 0.000 0.249 31 G HA3 0.195 4.154 3.960 -0.000 0.000 0.249 31 G C 0.109 174.871 174.900 -0.230 0.000 1.216 31 G CA -0.787 44.063 45.100 -0.417 0.000 0.845 31 G HN 0.415 nan 8.290 nan 0.000 0.568 32 L N 2.228 123.151 121.223 -0.500 0.000 2.483 32 L HA 0.169 4.508 4.340 -0.000 0.000 0.276 32 L C -1.134 175.600 176.870 -0.228 0.000 1.213 32 L CA -1.224 53.261 54.840 -0.593 0.000 0.843 32 L CB 0.508 42.052 42.059 -0.858 0.000 1.107 32 L HN 0.420 nan 8.230 nan 0.000 0.487 33 P HA 0.223 nan 4.420 nan 0.000 0.279 33 P C -0.758 176.700 177.300 0.264 0.000 1.282 33 P CA -0.548 62.660 63.100 0.181 0.000 0.788 33 P CB 0.646 32.533 31.700 0.312 0.000 1.139 34 I N -3.238 117.476 120.570 0.240 0.000 2.581 34 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 34 I C -2.480 173.735 176.117 0.164 0.000 1.047 34 I CA -2.888 58.539 61.300 0.211 0.000 1.374 34 I CB -0.896 37.166 38.000 0.104 0.000 1.423 34 I HN 0.068 nan 8.210 nan 0.000 0.549 35 P HA 0.086 nan 4.420 nan 0.000 0.267 35 P C -0.071 177.133 177.300 -0.160 0.000 1.205 35 P CA -0.323 62.516 63.100 -0.435 0.000 0.765 35 P CB 0.494 31.841 31.700 -0.588 0.000 0.828 36 K N 2.592 122.928 120.400 -0.107 0.000 2.280 36 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 36 K C 0.381 176.944 176.600 -0.062 0.000 1.047 36 K CA 0.763 57.024 56.287 -0.042 0.000 0.942 36 K CB 0.065 32.560 32.500 -0.009 0.000 0.739 36 K HN 0.399 nan 8.250 nan 0.000 0.457 37 A N 1.234 123.991 122.820 -0.105 0.000 2.540 37 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 37 A C -1.662 175.848 177.584 -0.122 0.000 1.056 37 A CA -1.013 50.970 52.037 -0.091 0.000 0.700 37 A CB 1.527 20.488 19.000 -0.066 0.000 1.280 37 A HN 0.225 nan 8.150 nan 0.000 0.398 38 R N 1.232 121.674 120.500 -0.098 0.000 2.229 38 R HA 0.655 4.994 4.340 -0.000 0.000 0.328 38 R C -0.160 176.093 176.300 -0.078 0.000 1.009 38 R CA 0.275 56.316 56.100 -0.098 0.000 0.864 38 R CB -0.090 30.163 30.300 -0.079 0.000 1.085 38 R HN 1.392 nan 8.270 nan 0.000 0.453 39 C N 2.821 122.072 119.300 -0.082 0.000 3.157 39 C HA 0.754 5.214 4.460 -0.000 0.000 0.368 39 C C -1.385 173.560 174.990 -0.076 0.000 1.623 39 C CA -0.835 58.142 59.018 -0.069 0.000 1.530 39 C CB 2.060 29.763 27.740 -0.062 0.000 2.152 39 C HN 0.811 nan 8.230 nan 0.000 0.456 40 Q N 1.145 120.903 119.800 -0.069 0.000 2.323 40 Q HA 0.562 4.902 4.340 -0.000 0.000 0.271 40 Q C -1.033 174.921 176.000 -0.077 0.000 1.048 40 Q CA -0.429 55.326 55.803 -0.081 0.000 0.792 40 Q CB 1.478 30.177 28.738 -0.065 0.000 1.280 40 Q HN 1.181 nan 8.270 nan 0.000 0.441 41 V N 4.402 124.245 119.914 -0.118 0.000 2.432 41 V HA 0.527 4.647 4.120 -0.000 0.000 0.271 41 V C -0.542 175.552 176.094 -0.000 0.000 1.046 41 V CA -0.364 61.871 62.300 -0.109 0.000 0.945 41 V CB 0.067 31.762 31.823 -0.214 0.000 0.992 41 V HN 0.725 nan 8.190 nan 0.000 0.471 42 I N 3.153 123.775 120.570 0.086 0.000 2.740 42 I HA 0.570 4.740 4.170 -0.000 0.000 0.303 42 I C 0.240 176.441 176.117 0.139 0.000 1.044 42 I CA -0.764 60.617 61.300 0.135 0.000 1.064 42 I CB 1.654 39.678 38.000 0.040 0.000 1.249 42 I HN 0.762 nan 8.210 nan 0.000 0.433 43 N N 2.836 121.561 118.700 0.042 0.000 2.642 43 N HA -0.242 4.498 4.740 -0.000 0.000 0.269 43 N C -1.600 173.923 175.510 0.022 0.000 1.073 43 N CA 0.912 53.943 53.050 -0.032 0.000 0.748 43 N CB -0.424 38.063 38.487 -0.001 0.000 0.894 43 N HN 0.798 nan 8.380 nan 0.000 0.548 44 Y N -0.602 119.657 120.300 -0.069 0.000 2.549 44 Y HA 0.744 5.294 4.550 -0.000 0.000 0.339 44 Y C -0.138 175.713 175.900 -0.081 0.000 1.053 44 Y CA -1.256 56.800 58.100 -0.073 0.000 1.105 44 Y CB 1.264 39.676 38.460 -0.080 0.000 1.258 44 Y HN 0.164 nan 8.280 nan 0.000 0.478 45 E N 3.321 123.571 120.200 0.084 0.000 2.460 45 E HA 0.384 4.734 4.350 -0.000 0.000 0.249 45 E C -2.181 174.388 176.600 -0.051 0.000 0.962 45 E CA -0.429 55.939 56.400 -0.053 0.000 0.787 45 E CB 0.780 30.457 29.700 -0.037 0.000 1.341 45 E HN 0.864 nan 8.360 nan 0.000 0.407 46 L N 4.279 125.477 121.223 -0.042 0.000 2.298 46 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 46 L C -0.782 176.068 176.870 -0.034 0.000 1.013 46 L CA -0.859 54.008 54.840 0.044 0.000 0.824 46 L CB 0.885 43.079 42.059 0.225 0.000 1.221 46 L HN 0.446 nan 8.230 nan 0.000 0.418 47 W N 2.206 123.690 121.300 0.307 0.000 2.351 47 W HA 0.277 4.937 4.660 -0.000 0.000 0.311 47 W C 1.335 178.044 176.519 0.318 0.000 1.168 47 W CA -0.303 57.213 57.345 0.285 0.000 1.200 47 W CB 1.247 30.863 29.460 0.260 0.000 1.221 47 W HN 0.582 nan 8.180 nan 0.000 0.519 48 E N 0.515 120.959 120.200 0.407 0.000 2.051 48 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 48 E C 1.852 178.582 176.600 0.217 0.000 0.991 48 E CA 2.385 58.921 56.400 0.228 0.000 0.799 48 E CB 0.345 30.120 29.700 0.125 0.000 0.748 48 E HN 0.591 nan 8.360 nan 0.000 0.449 49 T N -5.074 109.654 114.554 0.291 0.000 2.964 49 T HA 0.279 4.629 4.350 -0.000 0.000 0.249 49 T C 1.240 176.217 174.700 0.461 0.000 1.000 49 T CA 0.374 62.654 62.100 0.299 0.000 0.992 49 T CB 0.864 69.853 68.868 0.203 0.000 1.087 49 T HN 0.281 nan 8.240 nan 0.000 0.489 50 G N 1.304 110.328 108.800 0.372 0.000 2.248 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 50 G C 0.123 174.956 174.900 -0.111 0.000 1.082 50 G CA 0.369 45.576 45.100 0.178 0.000 0.863 50 G HN 0.660 nan 8.290 nan 0.000 0.495 51 Y N -0.655 119.535 120.300 -0.182 0.000 2.263 51 Y HA 0.323 4.873 4.550 -0.000 0.000 0.292 51 Y C 2.214 177.867 175.900 -0.412 0.000 1.130 51 Y CA 2.365 60.298 58.100 -0.278 0.000 1.179 51 Y CB 0.019 38.400 38.460 -0.132 0.000 0.998 51 Y HN 0.372 nan 8.280 nan 0.000 0.532 52 L N -2.336 118.518 121.223 -0.614 0.000 2.641 52 L HA 0.305 4.645 4.340 -0.000 0.000 0.207 52 L C -0.841 175.488 176.870 -0.902 0.000 1.049 52 L CA 0.123 54.437 54.840 -0.877 0.000 0.866 52 L CB 0.050 41.567 42.059 -0.904 0.000 1.264 52 L HN -0.051 nan 8.230 nan 0.000 0.483 53 Y N -0.394 119.445 120.300 -0.768 0.000 2.528 53 Y HA 0.538 5.088 4.550 -0.000 0.000 0.335 53 Y C 0.374 175.982 175.900 -0.487 0.000 1.093 53 Y CA -1.044 56.670 58.100 -0.642 0.000 1.134 53 Y CB 1.123 39.154 38.460 -0.715 0.000 1.253 53 Y HN -0.040 nan 8.280 nan 0.000 0.478 54 T N -1.464 113.087 114.554 -0.004 0.000 2.875 54 T HA 0.499 4.848 4.350 -0.000 0.000 0.284 54 T C 0.005 174.851 174.700 0.243 0.000 0.995 54 T CA -0.984 61.175 62.100 0.097 0.000 1.060 54 T CB 1.054 69.956 68.868 0.057 0.000 0.967 54 T HN 0.534 nan 8.240 nan 0.000 0.476 55 S N 2.051 117.913 115.700 0.270 0.000 2.593 55 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 55 S C 0.377 174.989 174.600 0.019 0.000 1.334 55 S CA -0.806 57.497 58.200 0.172 0.000 1.015 55 S CB 0.556 63.658 63.200 -0.163 0.000 0.912 55 S HN 1.127 nan 8.310 nan 0.000 0.541 56 S N -0.264 115.437 115.700 0.001 0.000 2.536 56 S HA 0.832 5.302 4.470 -0.000 0.000 0.271 56 S C -1.043 173.558 174.600 0.002 0.000 1.134 56 S CA -0.733 57.465 58.200 -0.004 0.000 0.897 56 S CB 1.690 64.909 63.200 0.032 0.000 1.094 56 S HN 1.171 nan 8.310 nan 0.000 0.473 57 A N 1.767 124.585 122.820 -0.003 0.000 2.566 57 A HA 0.740 5.060 4.320 -0.000 0.000 0.297 57 A C -0.580 177.013 177.584 0.015 0.000 1.059 57 A CA -0.801 51.253 52.037 0.029 0.000 0.691 57 A CB 1.361 20.360 19.000 -0.002 0.000 1.282 57 A HN 0.869 nan 8.150 nan 0.000 0.401 58 T N 2.761 117.334 114.554 0.030 0.000 2.738 58 T HA 0.540 4.890 4.350 -0.000 0.000 0.298 58 T C -0.186 174.518 174.700 0.006 0.000 0.962 58 T CA 0.090 62.198 62.100 0.015 0.000 0.972 58 T CB -0.188 68.690 68.868 0.017 0.000 0.928 58 T HN 0.423 nan 8.240 nan 0.000 0.474 59 L N 2.826 124.045 121.223 -0.008 0.000 2.334 59 L HA 0.378 4.717 4.340 -0.000 0.000 0.275 59 L C 2.135 178.993 176.870 -0.019 0.000 1.036 59 L CA -0.778 54.050 54.840 -0.020 0.000 0.807 59 L CB 1.244 43.287 42.059 -0.027 0.000 1.231 59 L HN 0.735 nan 8.230 nan 0.000 0.438 60 T N -1.048 113.491 114.554 -0.025 0.000 2.746 60 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 60 T C 0.816 175.502 174.700 -0.023 0.000 1.039 60 T CA 0.614 62.700 62.100 -0.023 0.000 1.142 60 T CB -0.051 68.801 68.868 -0.027 0.000 0.866 60 T HN 0.231 nan 8.240 nan 0.000 0.444 61 V N 2.931 122.828 119.914 -0.029 0.000 2.834 61 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 61 V C 0.574 176.655 176.094 -0.022 0.000 1.066 61 V CA -0.459 61.825 62.300 -0.027 0.000 1.052 61 V CB 1.312 33.113 31.823 -0.036 0.000 1.021 61 V HN 0.727 nan 8.190 nan 0.000 0.480 62 S N 6.197 121.887 115.700 -0.018 0.000 3.900 62 S HA 0.255 4.725 4.470 -0.000 0.000 0.248 62 S C -0.209 174.382 174.600 -0.014 0.000 1.310 62 S CA -0.272 57.919 58.200 -0.014 0.000 0.915 62 S CB -0.328 62.865 63.200 -0.011 0.000 1.588 62 S HN 1.248 nan 8.310 nan 0.000 0.472 63 V N 0.879 120.784 119.914 -0.015 0.000 2.963 63 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 63 V C -0.003 176.086 176.094 -0.008 0.000 1.077 63 V CA -0.692 61.600 62.300 -0.013 0.000 1.124 63 V CB 0.367 32.182 31.823 -0.013 0.000 0.987 63 V HN 0.894 nan 8.190 nan 0.000 0.487 64 E N 2.192 122.389 120.200 -0.006 0.000 2.359 64 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 64 E C -1.097 175.502 176.600 -0.003 0.000 0.920 64 E CA -1.219 55.179 56.400 -0.004 0.000 0.788 64 E CB 2.017 31.715 29.700 -0.003 0.000 1.279 64 E HN 0.542 nan 8.360 nan 0.000 0.438 65 V N 1.732 121.645 119.914 -0.002 0.000 2.557 65 V HA 0.256 4.375 4.120 -0.000 0.000 0.301 65 V C 1.312 177.403 176.094 -0.004 0.000 1.026 65 V CA 1.782 64.081 62.300 -0.002 0.000 1.137 65 V CB -0.174 31.648 31.823 -0.002 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.844 112.640 108.800 -0.007 0.000 2.339 66 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 66 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 66 G C -0.075 174.809 174.900 -0.027 0.000 1.015 66 G CA -0.112 44.980 45.100 -0.014 0.000 0.635 66 G HN 0.662 nan 8.290 nan 0.000 0.499 67 D N 1.875 122.262 120.400 -0.021 0.000 2.449 67 D HA 0.391 5.031 4.640 -0.000 0.000 0.236 67 D C 0.884 177.157 176.300 -0.046 0.000 1.149 67 D CA 0.282 54.262 54.000 -0.033 0.000 0.878 67 D CB 0.694 41.487 40.800 -0.012 0.000 1.198 67 D HN 0.261 nan 8.370 nan 0.000 0.446 68 I N 1.739 122.242 120.570 -0.112 0.000 2.331 68 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 68 I C 0.069 176.227 176.117 0.068 0.000 0.998 68 I CA -0.740 60.495 61.300 -0.109 0.000 1.267 68 I CB 0.982 38.628 38.000 -0.590 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.644 126.641 119.914 0.138 0.000 2.347 69 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 69 V C 0.225 176.446 176.094 0.212 0.000 1.021 69 V CA -0.669 61.728 62.300 0.162 0.000 0.847 69 V CB 1.500 33.406 31.823 0.139 0.000 0.990 69 V HN 0.737 nan 8.190 nan 0.000 0.444 70 Q N 4.936 124.856 119.800 0.201 0.000 2.398 70 Q HA 0.501 4.841 4.340 -0.000 0.000 0.251 70 Q C -1.089 174.975 176.000 0.106 0.000 0.999 70 Q CA -0.585 55.329 55.803 0.185 0.000 0.874 70 Q CB 1.059 29.982 28.738 0.310 0.000 1.215 70 Q HN 0.724 nan 8.270 nan 0.000 0.470 71 I N 5.040 125.673 120.570 0.106 0.000 2.352 71 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 71 I C -0.365 175.745 176.117 -0.011 0.000 1.036 71 I CA -0.121 61.178 61.300 -0.001 0.000 1.336 71 I CB 0.813 38.817 38.000 0.007 0.000 1.407 71 I HN 0.475 nan 8.210 nan 0.000 0.497 72 L N 6.718 127.856 121.223 -0.142 0.000 2.325 72 L HA 0.555 4.895 4.340 -0.000 0.000 0.279 72 L C -0.874 175.836 176.870 -0.267 0.000 1.054 72 L CA -0.420 54.377 54.840 -0.072 0.000 0.804 72 L CB 0.730 42.764 42.059 -0.041 0.000 1.200 72 L HN 0.369 nan 8.230 nan 0.000 0.436 73 F N 1.814 121.761 119.950 -0.005 0.000 2.529 73 F HA 0.384 4.910 4.527 -0.000 0.000 0.320 73 F C -1.696 174.105 175.800 0.002 0.000 1.118 73 F CA -1.613 56.385 58.000 -0.003 0.000 0.915 73 F CB 1.728 40.728 39.000 0.001 0.000 1.161 73 F HN 0.343 nan 8.300 nan 0.000 0.445 74 P HA 0.037 nan 4.420 nan 0.000 0.246 74 P C -1.020 176.335 177.300 0.092 0.000 1.686 74 P CA 0.323 63.479 63.100 0.094 0.000 0.867 74 P CB -0.295 31.439 31.700 0.057 0.000 1.733 75 E N -0.732 119.533 120.200 0.109 0.000 2.393 75 E HA 0.535 4.885 4.350 -0.000 0.000 0.273 75 E C -0.977 175.646 176.600 0.039 0.000 0.918 75 E CA -1.341 55.094 56.400 0.059 0.000 0.773 75 E CB 2.256 31.980 29.700 0.039 0.000 1.275 75 E HN -0.133 nan 8.360 nan 0.000 0.451 76 V N -0.971 118.949 119.914 0.011 0.000 2.555 76 V HA 0.634 4.754 4.120 -0.000 0.000 0.302 76 V C -0.436 175.643 176.094 -0.026 0.000 1.038 76 V CA -0.941 61.363 62.300 0.006 0.000 0.887 76 V CB 1.472 33.306 31.823 0.018 0.000 0.991 76 V HN 0.545 nan 8.190 nan 0.000 0.434 77 V N 6.110 126.012 119.914 -0.019 0.000 2.347 77 V HA 0.478 4.598 4.120 -0.000 0.000 0.280 77 V C -2.216 173.878 176.094 0.000 0.000 1.021 77 V CA -1.472 60.807 62.300 -0.036 0.000 0.847 77 V CB 1.854 33.651 31.823 -0.044 0.000 0.990 77 V HN 0.916 nan 8.190 nan 0.000 0.444 78 P HA 0.420 nan 4.420 nan 0.000 0.292 78 P C -0.845 176.481 177.300 0.044 0.000 1.326 78 P CA -0.371 62.739 63.100 0.018 0.000 0.787 78 P CB 1.029 32.735 31.700 0.010 0.000 0.903 79 I N -0.742 119.863 120.570 0.060 0.000 2.377 79 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 79 I C -0.068 176.105 176.117 0.092 0.000 0.987 79 I CA -0.922 60.439 61.300 0.102 0.000 1.185 79 I CB 1.795 39.885 38.000 0.150 0.000 1.341 79 I HN 0.140 nan 8.210 nan 0.000 0.455 80 E N 5.106 125.402 120.200 0.161 0.000 1.996 80 E HA 0.098 4.448 4.350 -0.000 0.000 0.280 80 E C 0.582 177.370 176.600 0.314 0.000 1.092 80 E CA -0.067 56.453 56.400 0.201 0.000 0.862 80 E CB 0.731 30.599 29.700 0.279 0.000 1.066 80 E HN 0.870 nan 8.360 nan 0.000 0.396 81 E N 3.065 123.336 120.200 0.119 0.000 2.250 81 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 81 E C 0.227 176.839 176.600 0.019 0.000 0.986 81 E CA 0.064 56.520 56.400 0.094 0.000 0.849 81 E CB 0.460 30.035 29.700 -0.208 0.000 0.797 81 E HN 0.245 nan 8.360 nan 0.000 0.482 82 A N 1.069 123.730 122.820 -0.265 0.000 2.469 82 A HA 0.343 4.663 4.320 -0.000 0.000 0.299 82 A C 0.509 177.568 177.584 -0.875 0.000 1.098 82 A CA -0.742 50.918 52.037 -0.628 0.000 0.737 82 A CB 1.408 20.186 19.000 -0.371 0.000 1.312 82 A HN 0.149 nan 8.150 nan 0.000 0.414 83 L N 0.841 121.380 121.223 -1.141 0.000 2.034 83 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 83 L C 1.572 178.177 176.870 -0.441 0.000 1.077 83 L CA 3.300 57.550 54.840 -0.984 0.000 0.769 83 L CB -0.854 40.833 42.059 -0.619 0.000 0.890 83 L HN 0.940 nan 8.230 nan 0.000 0.435 84 G N -1.435 107.176 108.800 -0.314 0.000 2.784 84 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 84 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 84 G C 0.778 175.598 174.900 -0.134 0.000 1.120 84 G CA -0.317 44.681 45.100 -0.170 0.000 0.774 84 G HN 0.135 nan 8.290 nan 0.000 0.528 85 K N 1.348 121.645 120.400 -0.172 0.000 2.339 85 K HA 0.318 4.637 4.320 -0.000 0.000 0.286 85 K C -0.627 175.916 176.600 -0.096 0.000 1.050 85 K CA 0.128 56.336 56.287 -0.133 0.000 0.956 85 K CB 0.599 33.004 32.500 -0.159 0.000 0.990 85 K HN 0.013 nan 8.250 nan 0.000 0.475 86 K N 3.297 123.658 120.400 -0.066 0.000 2.316 86 K HA 0.271 4.591 4.320 -0.000 0.000 0.251 86 K C -1.042 175.526 176.600 -0.054 0.000 0.934 86 K CA -0.839 55.426 56.287 -0.037 0.000 0.802 86 K CB 1.813 34.308 32.500 -0.009 0.000 1.171 86 K HN 0.542 nan 8.250 nan 0.000 0.426 87 K N 1.360 121.727 120.400 -0.055 0.000 2.378 87 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 87 K C -0.681 175.911 176.600 -0.014 0.000 0.931 87 K CA -1.071 55.181 56.287 -0.057 0.000 0.794 87 K CB 1.722 34.149 32.500 -0.122 0.000 1.181 87 K HN 0.076 nan 8.250 nan 0.000 0.425 88 K N 3.486 123.887 120.400 0.002 0.000 2.166 88 K HA 0.082 4.401 4.320 -0.000 0.000 0.273 88 K C -0.613 176.016 176.600 0.048 0.000 1.095 88 K CA -0.229 56.072 56.287 0.023 0.000 0.985 88 K CB 0.143 32.657 32.500 0.023 0.000 1.172 88 K HN 0.565 nan 8.250 nan 0.000 0.401 89 L N 4.361 125.619 121.223 0.057 0.000 2.272 89 L HA 0.252 4.592 4.340 -0.000 0.000 0.289 89 L C -0.274 176.641 176.870 0.074 0.000 1.032 89 L CA -0.313 54.583 54.840 0.092 0.000 0.810 89 L CB 0.883 43.014 42.059 0.119 0.000 1.205 89 L HN 0.466 nan 8.230 nan 0.000 0.422 90 N N 4.074 122.826 118.700 0.087 0.000 2.513 90 N HA 0.076 4.816 4.740 -0.000 0.000 0.268 90 N C -0.205 175.351 175.510 0.077 0.000 1.180 90 N CA -0.405 52.692 53.050 0.078 0.000 0.948 90 N CB 1.498 40.036 38.487 0.086 0.000 1.083 90 N HN 0.477 nan 8.380 nan 0.000 0.455 91 L N 2.632 123.896 121.223 0.069 0.000 2.477 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 91 L C -0.283 176.680 176.870 0.155 0.000 1.157 91 L CA 0.760 55.629 54.840 0.048 0.000 0.889 91 L CB -0.150 41.878 42.059 -0.052 0.000 1.158 91 L HN 0.402 nan 8.230 nan 0.000 0.473 92 D N 4.828 125.294 120.400 0.110 0.000 2.732 92 D HA 0.509 5.148 4.640 -0.000 0.000 0.229 92 D C -0.933 175.429 176.300 0.103 0.000 1.152 92 D CA -0.151 53.939 54.000 0.151 0.000 0.854 92 D CB 1.894 42.743 40.800 0.082 0.000 1.590 92 D HN 0.476 nan 8.370 nan 0.000 0.468 93 M N 2.074 121.759 119.600 0.141 0.000 1.999 93 M HA 0.311 4.791 4.480 -0.000 0.000 0.299 93 M C -1.209 174.987 176.300 -0.173 0.000 0.900 93 M CA -0.779 54.515 55.300 -0.009 0.000 0.904 93 M CB 1.811 34.559 32.600 0.246 0.000 1.477 93 M HN -0.024 nan 8.290 nan 0.000 0.403 94 V N 4.140 123.875 119.914 -0.298 0.000 2.370 94 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 94 V C -0.921 175.021 176.094 -0.254 0.000 1.029 94 V CA -0.313 61.882 62.300 -0.176 0.000 0.870 94 V CB 0.745 32.495 31.823 -0.122 0.000 0.984 94 V HN 0.604 nan 8.190 nan 0.000 0.451 95 Y N 3.797 124.219 120.300 0.203 0.000 2.605 95 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 95 Y C -0.319 175.689 175.900 0.180 0.000 1.036 95 Y CA -1.107 57.120 58.100 0.211 0.000 1.065 95 Y CB 1.999 40.554 38.460 0.160 0.000 1.288 95 Y HN 0.548 nan 8.280 nan 0.000 0.481 96 L N 1.419 122.825 121.223 0.305 0.000 2.317 96 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 96 L C -1.206 175.729 176.870 0.108 0.000 1.024 96 L CA -0.656 54.264 54.840 0.135 0.000 0.810 96 L CB 1.296 43.367 42.059 0.020 0.000 1.240 96 L HN 0.456 nan 8.230 nan 0.000 0.427 97 V N 4.735 124.684 119.914 0.058 0.000 2.439 97 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 97 V C 1.272 177.379 176.094 0.021 0.000 1.040 97 V CA 0.645 62.966 62.300 0.036 0.000 1.002 97 V CB 0.491 32.326 31.823 0.019 0.000 1.000 97 V HN 1.045 nan 8.190 nan 0.000 0.477 98 T N 0.537 115.104 114.554 0.022 0.000 3.010 98 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 98 T C 0.306 175.009 174.700 0.005 0.000 1.047 98 T CA 0.452 62.559 62.100 0.012 0.000 1.140 98 T CB 0.280 69.158 68.868 0.017 0.000 0.885 98 T HN 0.598 nan 8.240 nan 0.000 0.464 99 D N -0.455 119.949 120.400 0.006 0.000 2.836 99 D HA 0.467 5.106 4.640 -0.000 0.000 0.215 99 D C -1.850 174.451 176.300 0.002 0.000 1.255 99 D CA -0.523 53.479 54.000 0.003 0.000 0.822 99 D CB 2.200 43.001 40.800 0.002 0.000 1.656 99 D HN 0.053 nan 8.370 nan 0.000 0.511 100 V N 3.505 123.419 119.914 0.001 0.000 2.495 100 V HA 0.454 4.573 4.120 -0.000 0.000 0.298 100 V C 0.029 176.123 176.094 -0.000 0.000 1.031 100 V CA -0.757 61.543 62.300 -0.000 0.000 0.871 100 V CB 1.584 33.406 31.823 -0.002 0.000 0.988 100 V HN 0.672 nan 8.190 nan 0.000 0.432 101 D N 3.120 123.520 120.400 0.000 0.000 2.511 101 D HA 0.193 4.833 4.640 -0.000 0.000 0.276 101 D C 0.841 177.140 176.300 -0.000 0.000 1.220 101 D CA -0.518 53.483 54.000 0.001 0.000 1.077 101 D CB 0.808 41.609 40.800 0.002 0.000 1.126 101 D HN 0.401 nan 8.370 nan 0.000 0.583 102 E N -0.540 119.660 120.200 -0.000 0.000 2.077 102 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 102 E C 1.657 178.257 176.600 -0.001 0.000 0.989 102 E CA 1.792 58.191 56.400 -0.001 0.000 0.800 102 E CB -0.425 29.274 29.700 -0.001 0.000 0.746 102 E HN 0.496 nan 8.360 nan 0.000 0.452 103 S N 0.130 115.830 115.700 0.000 0.000 2.754 103 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 103 S C 0.468 175.069 174.600 0.000 0.000 0.951 103 S CA 0.265 58.465 58.200 0.001 0.000 0.954 103 S CB -0.518 62.683 63.200 0.002 0.000 0.780 103 S HN 0.316 nan 8.310 nan 0.000 0.509 104 N N 1.261 119.961 118.700 -0.001 0.000 2.708 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 104 N C -0.301 175.208 175.510 -0.001 0.000 1.123 104 N CA 0.964 54.012 53.050 -0.002 0.000 0.739 104 N CB -1.231 37.254 38.487 -0.005 0.000 1.113 104 N HN 0.705 nan 8.380 nan 0.000 0.561 105 K N 0.470 120.871 120.400 0.001 0.000 2.310 105 K HA 0.472 4.792 4.320 -0.000 0.000 0.290 105 K C -0.436 176.165 176.600 0.001 0.000 1.077 105 K CA 0.114 56.404 56.287 0.004 0.000 0.922 105 K CB 0.340 32.844 32.500 0.007 0.000 1.057 105 K HN 0.279 nan 8.250 nan 0.000 0.479 106 A N 3.735 126.553 122.820 -0.003 0.000 2.301 106 A HA 0.273 4.593 4.320 -0.000 0.000 0.298 106 A C -0.330 177.247 177.584 -0.011 0.000 1.185 106 A CA -0.507 51.526 52.037 -0.007 0.000 0.830 106 A CB 0.657 19.651 19.000 -0.009 0.000 1.112 106 A HN 0.713 nan 8.150 nan 0.000 0.508 107 T N 3.953 118.505 114.554 -0.003 0.000 2.723 107 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 107 T C -0.114 174.585 174.700 -0.002 0.000 0.925 107 T CA 0.202 62.302 62.100 0.001 0.000 1.030 107 T CB -0.294 68.581 68.868 0.012 0.000 0.905 107 T HN 0.419 nan 8.240 nan 0.000 0.502 108 L N 3.728 124.927 121.223 -0.038 0.000 2.282 108 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 108 L C 0.403 177.316 176.870 0.072 0.000 1.033 108 L CA -0.687 54.124 54.840 -0.050 0.000 0.807 108 L CB 1.235 43.079 42.059 -0.359 0.000 1.209 108 L HN 0.422 nan 8.230 nan 0.000 0.423 109 K N 2.780 123.303 120.400 0.204 0.000 2.274 109 K HA 0.319 4.639 4.320 -0.000 0.000 0.262 109 K C -0.525 176.346 176.600 0.451 0.000 0.961 109 K CA -0.815 55.636 56.287 0.274 0.000 0.833 109 K CB 0.984 33.580 32.500 0.160 0.000 1.102 109 K HN 0.461 nan 8.250 nan 0.000 0.436 110 N N 3.487 122.517 118.700 0.550 0.000 2.365 110 N HA -0.100 4.639 4.740 -0.000 0.000 0.265 110 N C 0.394 176.139 175.510 0.391 0.000 1.288 110 N CA 0.359 53.705 53.050 0.493 0.000 0.869 110 N CB 0.119 38.937 38.487 0.551 0.000 1.071 110 N HN 0.537 nan 8.380 nan 0.000 0.480 111 Y N 2.568 122.967 120.300 0.165 0.000 2.096 111 Y HA -0.400 4.150 4.550 -0.000 0.000 0.276 111 Y C 1.858 177.825 175.900 0.110 0.000 1.209 111 Y CA 1.773 59.941 58.100 0.114 0.000 1.137 111 Y CB -0.271 38.226 38.460 0.060 0.000 0.956 111 Y HN 0.716 nan 8.280 nan 0.000 0.506 112 F N -0.887 119.129 119.950 0.110 0.000 2.075 112 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 112 F C 1.675 177.383 175.800 -0.152 0.000 1.113 112 F CA 2.045 59.986 58.000 -0.099 0.000 1.218 112 F CB -0.893 37.912 39.000 -0.325 0.000 0.984 112 F HN 0.071 nan 8.300 nan 0.000 0.472 113 W N 0.156 121.528 121.300 0.120 0.000 2.465 113 W HA 0.034 4.694 4.660 -0.001 0.000 0.268 113 W C 2.409 178.876 176.519 -0.087 0.000 1.242 113 W CA 1.037 58.398 57.345 0.027 0.000 1.248 113 W CB -0.832 28.753 29.460 0.208 0.000 1.118 113 W HN 0.110 nan 8.180 nan 0.000 0.587 114 A N -0.459 122.401 122.820 0.066 0.000 2.123 114 A HA 0.007 4.326 4.320 -0.000 0.000 0.214 114 A C 1.849 179.316 177.584 -0.196 0.000 1.152 114 A CA 0.944 52.947 52.037 -0.057 0.000 0.728 114 A CB -0.478 18.476 19.000 -0.076 0.000 0.814 114 A HN 0.359 nan 8.150 nan 0.000 0.464 115 M N -0.019 119.408 119.600 -0.289 0.000 2.325 115 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 115 M C 1.557 177.694 176.300 -0.271 0.000 1.094 115 M CA 1.346 56.460 55.300 -0.309 0.000 1.161 115 M CB -0.113 32.307 32.600 -0.301 0.000 1.358 115 M HN 0.466 nan 8.290 nan 0.000 0.446 116 I N -1.131 119.219 120.570 -0.367 0.000 3.686 116 I HA 0.178 4.348 4.170 -0.000 0.000 0.308 116 I C -0.217 175.832 176.117 -0.113 0.000 1.254 116 I CA -0.112 61.016 61.300 -0.286 0.000 1.175 116 I CB -0.662 37.074 38.000 -0.440 0.000 1.009 116 I HN 0.117 nan 8.210 nan 0.000 0.459 117 E N 1.388 121.534 120.200 -0.091 0.000 2.392 117 E HA 0.108 4.458 4.350 -0.000 0.000 0.264 117 E C 0.745 177.323 176.600 -0.036 0.000 1.024 117 E CA 0.416 56.792 56.400 -0.041 0.000 0.903 117 E CB 0.692 30.362 29.700 -0.051 0.000 0.963 117 E HN 0.487 nan 8.360 nan 0.000 0.432 118 S N 0.178 115.870 115.700 -0.013 0.000 3.011 118 S HA -0.243 4.227 4.470 -0.000 0.000 0.278 118 S C 0.082 174.684 174.600 0.004 0.000 1.300 118 S CA 0.582 58.779 58.200 -0.006 0.000 1.248 118 S CB -1.089 62.102 63.200 -0.015 0.000 1.517 118 S HN 0.490 nan 8.310 nan 0.000 0.685 119 L N 3.357 124.582 121.223 0.002 0.000 2.319 119 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 119 L C -0.152 176.758 176.870 0.066 0.000 1.099 119 L CA 0.444 55.293 54.840 0.015 0.000 0.828 119 L CB 0.553 42.590 42.059 -0.036 0.000 1.150 119 L HN 0.041 nan 8.230 nan 0.000 0.442 120 D N 3.761 124.214 120.400 0.089 0.000 2.252 120 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 120 D C -1.144 175.238 176.300 0.136 0.000 1.009 120 D CA -0.180 53.875 54.000 0.093 0.000 0.870 120 D CB 2.723 43.558 40.800 0.059 0.000 1.251 120 D HN 0.343 nan 8.370 nan 0.000 0.460 121 V N 3.094 123.056 119.914 0.080 0.000 2.525 121 V HA 0.385 4.505 4.120 -0.000 0.000 0.299 121 V C -2.543 173.513 176.094 -0.063 0.000 1.034 121 V CA -1.961 60.334 62.300 -0.009 0.000 0.863 121 V CB 2.261 34.079 31.823 -0.008 0.000 0.999 121 V HN 0.373 nan 8.190 nan 0.000 0.423 122 P HA 0.229 nan 4.420 nan 0.000 0.276 122 P C 0.310 177.555 177.300 -0.092 0.000 1.261 122 P CA -0.147 62.906 63.100 -0.078 0.000 0.800 122 P CB 0.911 32.566 31.700 -0.075 0.000 1.066 123 N N 0.412 119.074 118.700 -0.062 0.000 2.289 123 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 123 N C 1.786 177.255 175.510 -0.067 0.000 1.016 123 N CA 1.590 54.607 53.050 -0.056 0.000 0.872 123 N CB -0.721 37.745 38.487 -0.035 0.000 0.973 123 N HN 0.416 nan 8.380 nan 0.000 0.433 124 A N 0.335 123.110 122.820 -0.076 0.000 1.940 124 A HA -0.120 4.199 4.320 -0.000 0.000 0.219 124 A C 2.144 179.667 177.584 -0.102 0.000 1.176 124 A CA 1.234 53.225 52.037 -0.077 0.000 0.631 124 A CB -0.667 18.288 19.000 -0.075 0.000 0.814 124 A HN 0.421 nan 8.150 nan 0.000 0.446 125 I N -0.080 120.396 120.570 -0.156 0.000 2.500 125 I HA -0.149 4.021 4.170 -0.000 0.000 0.252 125 I C 2.591 178.625 176.117 -0.138 0.000 1.142 125 I CA 1.545 62.726 61.300 -0.199 0.000 1.451 125 I CB -0.459 37.307 38.000 -0.389 0.000 1.093 125 I HN 0.497 nan 8.210 nan 0.000 0.430 126 T N -1.778 112.709 114.554 -0.111 0.000 3.113 126 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 126 T C 1.647 176.316 174.700 -0.051 0.000 1.143 126 T CA 0.648 62.702 62.100 -0.076 0.000 1.090 126 T CB -0.239 68.591 68.868 -0.064 0.000 0.922 126 T HN 0.292 nan 8.240 nan 0.000 0.521 127 K N 1.368 121.738 120.400 -0.049 0.000 2.148 127 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 127 K C 1.561 178.150 176.600 -0.017 0.000 1.050 127 K CA 1.299 57.568 56.287 -0.030 0.000 0.942 127 K CB -0.247 32.236 32.500 -0.029 0.000 0.724 127 K HN 0.664 nan 8.250 nan 0.000 0.446 128 T N -0.659 113.883 114.554 -0.019 0.000 2.865 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.302 128 T C 0.798 175.509 174.700 0.019 0.000 1.078 128 T CA -0.743 61.360 62.100 0.006 0.000 0.942 128 T CB 0.643 69.516 68.868 0.010 0.000 1.387 128 T HN 0.173 nan 8.240 nan 0.000 0.557 129 T N -0.388 114.202 114.554 0.059 0.000 2.766 129 T HA 0.166 4.516 4.350 -0.000 0.000 0.295 129 T C 1.191 175.937 174.700 0.076 0.000 1.024 129 T CA -0.713 61.439 62.100 0.087 0.000 1.018 129 T CB 0.052 69.011 68.868 0.152 0.000 1.002 129 T HN 0.521 nan 8.240 nan 0.000 0.532 130 N N -0.194 118.553 118.700 0.080 0.000 2.364 130 N HA -0.078 4.661 4.740 -0.000 0.000 0.183 130 N C 1.290 176.799 175.510 -0.002 0.000 1.022 130 N CA 0.729 53.792 53.050 0.021 0.000 0.883 130 N CB -0.534 37.992 38.487 0.066 0.000 0.965 130 N HN 0.715 nan 8.380 nan 0.000 0.438 131 F N 2.026 122.002 119.950 0.043 0.000 2.171 131 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 131 F C 2.213 178.059 175.800 0.077 0.000 1.090 131 F CA 1.126 59.246 58.000 0.200 0.000 1.293 131 F CB -0.378 38.823 39.000 0.336 0.000 1.013 131 F HN -0.006 nan 8.300 nan 0.000 0.486 132 A N 0.624 123.347 122.820 -0.161 0.000 1.930 132 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 132 A C 2.201 179.673 177.584 -0.186 0.000 1.175 132 A CA 1.913 53.800 52.037 -0.250 0.000 0.627 132 A CB -1.154 17.797 19.000 -0.083 0.000 0.815 132 A HN 0.498 nan 8.150 nan 0.000 0.443 133 I N -0.169 120.312 120.570 -0.148 0.000 2.286 133 I HA -0.167 4.002 4.170 -0.000 0.000 0.245 133 I C 2.079 178.109 176.117 -0.146 0.000 1.104 133 I CA 0.640 61.873 61.300 -0.110 0.000 1.397 133 I CB -0.218 37.708 38.000 -0.123 0.000 1.072 133 I HN 0.195 nan 8.210 nan 0.000 0.417 134 I N 0.719 121.092 120.570 -0.328 0.000 2.226 134 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 134 I C 2.199 178.039 176.117 -0.462 0.000 1.100 134 I CA 1.751 62.737 61.300 -0.524 0.000 1.374 134 I CB -1.193 36.253 38.000 -0.923 0.000 1.057 134 I HN 0.285 nan 8.210 nan 0.000 0.413 135 D N -0.273 119.899 120.400 -0.380 0.000 2.219 135 D HA -0.244 4.396 4.640 -0.000 0.000 0.205 135 D C 2.133 178.411 176.300 -0.036 0.000 0.970 135 D CA 0.941 54.842 54.000 -0.164 0.000 0.851 135 D CB -0.018 40.574 40.800 -0.347 0.000 0.943 135 D HN 0.374 nan 8.370 nan 0.000 0.488 136 Y N 0.051 120.256 120.300 -0.158 0.000 2.176 136 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 136 Y C 1.838 177.696 175.900 -0.070 0.000 1.122 136 Y CA 0.965 59.007 58.100 -0.097 0.000 1.128 136 Y CB -0.520 37.879 38.460 -0.101 0.000 1.005 136 Y HN -0.085 nan 8.280 nan 0.000 0.509 137 L N 0.493 121.641 121.223 -0.124 0.000 2.042 137 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 137 L C 0.437 177.220 176.870 -0.145 0.000 1.076 137 L CA 1.472 56.212 54.840 -0.167 0.000 0.749 137 L CB -0.674 41.369 42.059 -0.025 0.000 0.893 137 L HN 0.179 nan 8.230 nan 0.000 0.432 138 I N 0.053 120.596 120.570 -0.045 0.000 2.282 138 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 138 I C -0.719 175.437 176.117 0.065 0.000 1.090 138 I CA 0.124 61.473 61.300 0.080 0.000 1.231 138 I CB 0.499 38.669 38.000 0.283 0.000 1.434 138 I HN 0.006 nan 8.210 nan 0.000 0.487 139 D N 7.718 128.104 120.400 -0.024 0.000 2.591 139 D HA 0.283 4.923 4.640 -0.000 0.000 0.222 139 D C -2.202 174.059 176.300 -0.065 0.000 1.360 139 D CA -1.345 52.629 54.000 -0.044 0.000 0.967 139 D CB 2.387 43.127 40.800 -0.100 0.000 1.456 139 D HN 0.067 nan 8.370 nan 0.000 0.588 140 P HA -0.040 nan 4.420 nan 0.000 0.234 140 P C 0.399 177.663 177.300 -0.061 0.000 1.167 140 P CA 0.475 63.527 63.100 -0.080 0.000 0.763 140 P CB 0.364 31.981 31.700 -0.138 0.000 0.835 141 N N 0.178 118.845 118.700 -0.055 0.000 2.416 141 N HA -0.002 4.738 4.740 -0.000 0.000 0.177 141 N C 1.496 176.976 175.510 -0.051 0.000 1.036 141 N CA 0.779 53.804 53.050 -0.042 0.000 0.901 141 N CB 0.240 38.707 38.487 -0.032 0.000 0.976 141 N HN 0.351 nan 8.380 nan 0.000 0.444 142 K N 0.253 120.604 120.400 -0.081 0.000 2.286 142 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 142 K C 0.182 176.725 176.600 -0.096 0.000 1.078 142 K CA -0.268 55.959 56.287 -0.099 0.000 0.957 142 K CB 0.233 32.629 32.500 -0.173 0.000 1.018 142 K HN 0.014 nan 8.250 nan 0.000 0.484 143 N N 2.368 121.003 118.700 -0.108 0.000 2.329 143 N HA -0.056 4.684 4.740 -0.000 0.000 0.237 143 N C 0.499 175.965 175.510 -0.073 0.000 1.258 143 N CA 0.320 53.308 53.050 -0.104 0.000 0.866 143 N CB 0.267 38.693 38.487 -0.102 0.000 1.102 143 N HN 0.162 nan 8.380 nan 0.000 0.440 144 N N 0.441 119.091 118.700 -0.083 0.000 2.331 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 144 N C 0.079 175.558 175.510 -0.051 0.000 1.019 144 N CA 0.747 53.759 53.050 -0.063 0.000 0.881 144 N CB 0.346 38.785 38.487 -0.079 0.000 0.972 144 N HN 0.373 nan 8.380 nan 0.000 0.435 145 L N 0.496 121.672 121.223 -0.079 0.000 2.341 145 L HA 0.389 4.729 4.340 -0.000 0.000 0.267 145 L C -0.163 176.742 176.870 0.059 0.000 1.009 145 L CA -0.947 53.874 54.840 -0.031 0.000 0.819 145 L CB 1.987 43.874 42.059 -0.288 0.000 1.323 145 L HN -0.094 nan 8.230 nan 0.000 0.425 146 M N 2.053 121.748 119.600 0.159 0.000 2.238 146 M HA 0.290 4.770 4.480 -0.000 0.000 0.347 146 M C -0.307 175.970 176.300 -0.039 0.000 1.173 146 M CA 0.315 55.609 55.300 -0.008 0.000 1.147 146 M CB 0.697 33.247 32.600 -0.083 0.000 1.547 146 M HN 0.588 nan 8.290 nan 0.000 0.455 147 S N 3.628 119.166 115.700 -0.270 0.000 2.572 147 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 147 S C -1.188 173.188 174.600 -0.373 0.000 1.150 147 S CA -0.823 57.259 58.200 -0.196 0.000 0.944 147 S CB 0.429 63.641 63.200 0.020 0.000 1.071 147 S HN 0.618 nan 8.310 nan 0.000 0.479 148 Y N 2.070 122.300 120.300 -0.117 0.000 2.867 148 Y HA 0.580 5.130 4.550 -0.000 0.000 0.351 148 Y C 1.325 177.279 175.900 0.089 0.000 1.046 148 Y CA 0.274 58.322 58.100 -0.086 0.000 1.520 148 Y CB 0.252 38.555 38.460 -0.262 0.000 1.337 148 Y HN 1.376 nan 8.280 nan 0.000 0.525 149 G N 0.376 109.277 108.800 0.169 0.000 2.777 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 149 G C -0.859 174.133 174.900 0.155 0.000 1.177 149 G CA -0.899 44.278 45.100 0.129 0.000 0.775 149 G HN 0.413 nan 8.290 nan 0.000 0.613 150 Y N -0.041 120.380 120.300 0.202 0.000 2.403 150 Y HA 0.850 5.399 4.550 -0.000 0.000 0.323 150 Y C -0.315 175.804 175.900 0.366 0.000 1.226 150 Y CA -2.321 55.933 58.100 0.256 0.000 1.235 150 Y CB 1.011 39.762 38.460 0.484 0.000 1.248 150 Y HN 0.432 nan 8.280 nan 0.000 0.489 151 F N 3.948 124.189 119.950 0.485 0.000 2.402 151 F HA 0.454 4.981 4.527 -0.000 0.000 0.355 151 F C -0.676 175.488 175.800 0.607 0.000 1.123 151 F CA -2.137 56.066 58.000 0.340 0.000 1.021 151 F CB 0.931 40.035 39.000 0.174 0.000 1.160 151 F HN 0.669 nan 8.300 nan 0.000 0.451 152 F N 3.375 123.666 119.950 0.568 0.000 2.569 152 F HA 0.472 4.998 4.527 -0.001 0.000 0.312 152 F C -0.539 175.430 175.800 0.282 0.000 1.109 152 F CA -1.050 57.210 58.000 0.433 0.000 0.919 152 F CB 1.427 40.590 39.000 0.273 0.000 1.211 152 F HN 0.359 nan 8.300 nan 0.000 0.446 153 N N 3.818 122.818 118.700 0.501 0.000 2.399 153 N HA 0.040 4.779 4.740 -0.000 0.000 0.259 153 N C 0.506 176.049 175.510 0.055 0.000 1.160 153 N CA 0.321 53.282 53.050 -0.149 0.000 0.946 153 N CB 1.582 39.786 38.487 -0.472 0.000 1.156 153 N HN 0.824 nan 8.380 nan 0.000 0.489 154 S N 2.156 117.917 115.700 0.102 0.000 2.370 154 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 154 S C 2.034 176.685 174.600 0.085 0.000 1.033 154 S CA 1.737 60.144 58.200 0.345 0.000 1.011 154 S CB -0.208 63.217 63.200 0.375 0.000 0.852 154 S HN 0.848 nan 8.310 nan 0.000 0.457 155 S N 2.822 118.392 115.700 -0.218 0.000 2.370 155 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 155 S C 1.976 176.428 174.600 -0.247 0.000 1.033 155 S CA 1.449 59.523 58.200 -0.210 0.000 1.011 155 S CB -1.002 62.006 63.200 -0.320 0.000 0.852 155 S HN 0.739 nan 8.310 nan 0.000 0.457 156 I N -2.801 117.523 120.570 -0.409 0.000 2.439 156 I HA 0.201 4.371 4.170 -0.000 0.000 0.251 156 I C 1.253 176.973 176.117 -0.661 0.000 1.139 156 I CA 1.033 61.990 61.300 -0.573 0.000 1.438 156 I CB -0.504 37.025 38.000 -0.786 0.000 1.085 156 I HN 0.125 nan 8.210 nan 0.000 0.427 157 F N 1.336 121.091 119.950 -0.325 0.000 2.647 157 F HA 0.540 5.066 4.527 -0.000 0.000 0.300 157 F C 2.235 177.980 175.800 -0.092 0.000 1.106 157 F CA 0.166 57.966 58.000 -0.334 0.000 1.313 157 F CB -0.024 38.475 39.000 -0.835 0.000 1.007 157 F HN 0.012 nan 8.300 nan 0.000 0.536 158 A N 0.391 123.246 122.820 0.057 0.000 1.929 158 A HA 0.200 4.519 4.320 -0.000 0.000 0.216 158 A C 1.945 179.560 177.584 0.050 0.000 1.176 158 A CA 0.878 52.960 52.037 0.076 0.000 0.628 158 A CB -1.089 17.933 19.000 0.037 0.000 0.816 158 A HN 0.324 nan 8.150 nan 0.000 0.444 159 G N -0.154 108.649 108.800 0.005 0.000 2.630 159 G HA2 0.313 4.273 3.960 -0.000 0.000 0.236 159 G HA3 0.313 4.273 3.960 -0.000 0.000 0.236 159 G C 0.101 175.012 174.900 0.017 0.000 1.248 159 G CA -0.438 44.661 45.100 -0.001 0.000 0.844 159 G HN 0.288 nan 8.290 nan 0.000 0.588 160 K N 0.598 121.005 120.400 0.011 0.000 2.350 160 K HA 0.336 4.656 4.320 -0.000 0.000 0.279 160 K C 0.723 177.324 176.600 0.001 0.000 1.027 160 K CA -0.144 56.151 56.287 0.013 0.000 0.969 160 K CB 0.750 33.255 32.500 0.008 0.000 0.954 160 K HN 0.545 nan 8.250 nan 0.000 0.474 161 A N 3.111 125.931 122.820 0.000 0.000 2.483 161 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 161 A C 0.265 177.839 177.584 -0.017 0.000 1.070 161 A CA 0.078 52.107 52.037 -0.014 0.000 0.770 161 A CB -0.302 18.684 19.000 -0.023 0.000 1.008 161 A HN 0.795 nan 8.150 nan 0.000 0.497 162 T N 0.576 115.116 114.554 -0.022 0.000 2.940 162 T HA 0.369 4.718 4.350 -0.000 0.000 0.309 162 T C 0.388 175.078 174.700 -0.017 0.000 1.056 162 T CA 0.070 62.160 62.100 -0.018 0.000 1.137 162 T CB -0.318 68.540 68.868 -0.018 0.000 0.976 162 T HN 0.895 nan 8.240 nan 0.000 0.547 163 I N 0.035 120.598 120.570 -0.011 0.000 2.533 163 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 163 I C 0.202 176.313 176.117 -0.009 0.000 1.109 163 I CA -0.749 60.545 61.300 -0.010 0.000 1.412 163 I CB 0.072 38.068 38.000 -0.007 0.000 1.396 163 I HN 0.388 nan 8.210 nan 0.000 0.543 164 N N 4.797 123.491 118.700 -0.011 0.000 2.508 164 N HA 0.193 4.933 4.740 -0.000 0.000 0.264 164 N C -0.510 174.998 175.510 -0.002 0.000 1.216 164 N CA -0.380 52.665 53.050 -0.009 0.000 0.943 164 N CB 0.701 39.180 38.487 -0.014 0.000 1.113 164 N HN 0.662 nan 8.380 nan 0.000 0.447 165 R N 1.327 121.828 120.500 0.002 0.000 2.347 165 R HA 0.275 4.615 4.340 -0.000 0.000 0.304 165 R C 0.010 176.315 176.300 0.008 0.000 1.072 165 R CA -0.442 55.662 56.100 0.007 0.000 0.980 165 R CB 0.389 30.696 30.300 0.012 0.000 0.986 165 R HN 0.580 nan 8.270 nan 0.000 0.448 166 K N 2.042 122.448 120.400 0.009 0.000 3.495 166 K HA -0.320 3.999 4.320 -0.000 0.000 0.315 166 K C 0.258 176.861 176.600 0.005 0.000 1.301 166 K CA 1.066 57.359 56.287 0.010 0.000 0.985 166 K CB -1.515 30.994 32.500 0.014 0.000 1.244 166 K HN 1.076 nan 8.250 nan 0.000 0.433 167 A N 0.076 122.896 122.820 0.000 0.000 2.783 167 A HA -0.295 4.024 4.320 -0.000 0.000 0.292 167 A C 0.292 177.872 177.584 -0.007 0.000 1.495 167 A CA 2.007 54.040 52.037 -0.006 0.000 0.787 167 A CB -1.394 17.602 19.000 -0.006 0.000 1.017 167 A HN 0.532 nan 8.150 nan 0.000 0.516 168 E N -0.549 119.648 120.200 -0.004 0.000 2.602 168 E HA 0.448 4.798 4.350 -0.000 0.000 0.255 168 E C 0.230 176.826 176.600 -0.006 0.000 1.268 168 E CA -0.299 56.100 56.400 -0.002 0.000 1.007 168 E CB 0.452 30.155 29.700 0.005 0.000 1.208 168 E HN 0.337 nan 8.360 nan 0.000 0.584 169 T N 1.395 115.947 114.554 -0.002 0.000 2.723 169 T HA 0.225 4.575 4.350 -0.000 0.000 0.297 169 T C -0.467 174.238 174.700 0.009 0.000 0.925 169 T CA -0.248 61.851 62.100 -0.002 0.000 1.030 169 T CB 0.461 69.330 68.868 0.002 0.000 0.905 169 T HN 0.223 nan 8.240 nan 0.000 0.502 170 S N 2.236 117.941 115.700 0.010 0.000 2.638 170 S HA 0.618 5.088 4.470 -0.000 0.000 0.298 170 S C 0.461 175.088 174.600 0.044 0.000 1.111 170 S CA -1.065 57.150 58.200 0.025 0.000 1.027 170 S CB 1.365 64.575 63.200 0.017 0.000 1.064 170 S HN 0.812 nan 8.310 nan 0.000 0.525 171 S N 0.829 116.569 115.700 0.067 0.000 2.617 171 S HA 0.553 5.022 4.470 -0.000 0.000 0.269 171 S C 1.228 175.897 174.600 0.115 0.000 1.292 171 S CA -0.342 57.914 58.200 0.094 0.000 1.010 171 S CB 0.879 64.149 63.200 0.116 0.000 0.944 171 S HN 0.840 nan 8.310 nan 0.000 0.536 172 A N 0.544 123.441 122.820 0.127 0.000 1.972 172 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 172 A C 1.999 179.699 177.584 0.193 0.000 1.169 172 A CA 2.065 54.178 52.037 0.127 0.000 0.635 172 A CB -1.455 17.591 19.000 0.077 0.000 0.810 172 A HN 1.114 nan 8.150 nan 0.000 0.446 173 H N 0.145 119.313 119.070 0.164 0.000 2.299 173 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 173 H C 1.478 176.952 175.328 0.245 0.000 1.078 173 H CA 2.062 58.281 56.048 0.285 0.000 1.323 173 H CB -0.207 29.675 29.762 0.199 0.000 1.381 173 H HN 0.402 nan 8.280 nan 0.000 0.498 174 D N -0.093 120.336 120.400 0.048 0.000 2.117 174 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 174 D C 2.469 178.758 176.300 -0.019 0.000 0.987 174 D CA 1.851 55.832 54.000 -0.031 0.000 0.829 174 D CB -0.378 40.451 40.800 0.048 0.000 0.961 174 D HN 0.460 nan 8.370 nan 0.000 0.460 175 V N -0.958 118.964 119.914 0.013 0.000 2.379 175 V HA -0.067 4.053 4.120 -0.000 0.000 0.245 175 V C 2.267 178.321 176.094 -0.066 0.000 1.044 175 V CA 1.516 63.804 62.300 -0.020 0.000 1.036 175 V CB -1.106 30.704 31.823 -0.021 0.000 0.664 175 V HN 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.322 123.123 122.820 -0.032 0.000 1.883 176 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 176 A C 2.384 179.951 177.584 -0.028 0.000 1.186 176 A CA 2.260 54.196 52.037 -0.168 0.000 0.624 176 A CB -0.706 18.424 19.000 0.215 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.939 119.590 120.400 0.215 0.000 2.063 177 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 177 K C 2.381 179.068 176.600 0.145 0.000 1.048 177 K CA 1.600 58.024 56.287 0.228 0.000 0.928 177 K CB -0.200 32.272 32.500 -0.047 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.624 121.146 120.500 0.038 0.000 2.075 178 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 178 R C 2.306 178.609 176.300 0.006 0.000 1.126 178 R CA 1.019 57.131 56.100 0.020 0.000 0.963 178 R CB -0.099 30.197 30.300 -0.007 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.435 179 I N -0.156 120.374 120.570 -0.067 0.000 2.193 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 179 I C 1.581 177.698 176.117 -0.000 0.000 1.084 179 I CA 1.020 62.255 61.300 -0.108 0.000 1.365 179 I CB -0.216 37.636 38.000 -0.246 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.814 120.859 119.950 0.158 0.000 2.333 180 F HA -0.172 4.354 4.527 -0.000 0.000 0.300 180 F C 2.666 178.495 175.800 0.048 0.000 1.083 180 F CA 0.880 58.978 58.000 0.163 0.000 1.395 180 F CB -1.204 37.987 39.000 0.319 0.000 1.056 180 F HN -0.005 nan 8.300 nan 0.000 0.529 181 S N -0.596 115.238 115.700 0.224 0.000 2.377 181 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 181 S C 2.008 176.619 174.600 0.020 0.000 1.030 181 S CA 0.952 59.239 58.200 0.146 0.000 0.970 181 S CB -0.072 63.218 63.200 0.149 0.000 0.830 181 S HN 0.168 nan 8.310 nan 0.000 0.473 182 K N 1.670 122.071 120.400 0.000 0.000 2.076 182 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 182 K C 1.941 178.477 176.600 -0.107 0.000 1.051 182 K CA 1.167 57.428 56.287 -0.043 0.000 0.949 182 K CB -0.438 32.043 32.500 -0.032 0.000 0.726 182 K HN 0.308 nan 8.250 nan 0.000 0.443 183 V N -1.126 118.711 119.914 -0.128 0.000 2.970 183 V HA -0.045 4.074 4.120 -0.000 0.000 0.260 183 V C 0.064 175.982 176.094 -0.294 0.000 1.100 183 V CA 0.815 62.971 62.300 -0.240 0.000 1.122 183 V CB -0.906 30.685 31.823 -0.387 0.000 0.721 183 V HN 0.494 nan 8.190 nan 0.000 0.483 184 Q N -0.825 118.728 119.800 -0.411 0.000 2.463 184 Q HA -0.211 4.128 4.340 -0.000 0.000 0.299 184 Q C -0.601 174.849 176.000 -0.917 0.000 1.353 184 Q CA 0.905 56.094 55.803 -1.024 0.000 0.828 184 Q CB -1.785 26.559 28.738 -0.655 0.000 1.157 184 Q HN 0.763 nan 8.270 nan 0.000 0.436 185 F N -0.421 119.153 119.950 -0.627 0.000 2.626 185 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 185 F C -0.796 174.920 175.800 -0.139 0.000 1.088 185 F CA -0.698 57.148 58.000 -0.256 0.000 0.949 185 F CB 1.872 40.767 39.000 -0.175 0.000 1.322 185 F HN -0.128 nan 8.300 nan 0.000 0.461 186 Q N 3.734 123.300 119.800 -0.391 0.000 2.359 186 Q HA 0.424 4.763 4.340 -0.000 0.000 0.274 186 Q C -2.781 172.948 176.000 -0.451 0.000 1.074 186 Q CA -2.022 53.537 55.803 -0.406 0.000 0.810 186 Q CB 2.716 31.363 28.738 -0.151 0.000 1.342 186 Q HN 0.241 nan 8.270 nan 0.000 0.427 187 P HA 0.276 nan 4.420 nan 0.000 0.286 187 P C -0.874 176.166 177.300 -0.434 0.000 1.261 187 P CA -0.316 62.333 63.100 -0.751 0.000 0.821 187 P CB 0.922 31.726 31.700 -1.493 0.000 1.013 188 T N -1.594 112.751 114.554 -0.347 0.000 2.890 188 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 188 T C -0.158 174.456 174.700 -0.144 0.000 0.993 188 T CA -0.598 61.402 62.100 -0.166 0.000 0.979 188 T CB -0.007 68.803 68.868 -0.097 0.000 0.967 188 T HN 0.164 nan 8.240 nan 0.000 0.441 189 T N 3.174 117.679 114.554 -0.082 0.000 2.869 189 T HA 0.549 4.899 4.350 -0.000 0.000 0.295 189 T C 0.179 174.833 174.700 -0.078 0.000 0.987 189 T CA -0.273 61.790 62.100 -0.062 0.000 1.109 189 T CB 1.159 70.036 68.868 0.016 0.000 0.932 189 T HN 0.808 nan 8.240 nan 0.000 0.518 190 T N 2.839 117.349 114.554 -0.073 0.000 2.916 190 T HA 0.597 4.947 4.350 -0.000 0.000 0.298 190 T C -0.841 173.813 174.700 -0.077 0.000 1.031 190 T CA -0.718 61.362 62.100 -0.033 0.000 0.993 190 T CB 0.513 69.410 68.868 0.049 0.000 1.045 190 T HN 0.462 nan 8.240 nan 0.000 0.454 191 I N 4.413 124.935 120.570 -0.079 0.000 2.331 191 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 191 I C 0.127 176.222 176.117 -0.037 0.000 0.998 191 I CA -0.469 60.742 61.300 -0.149 0.000 1.267 191 I CB 1.280 39.189 38.000 -0.153 0.000 1.386 191 I HN 0.419 nan 8.210 nan 0.000 0.476 192 Q N 4.189 123.957 119.800 -0.053 0.000 2.353 192 Q HA 0.205 4.545 4.340 -0.000 0.000 0.275 192 Q C -1.182 174.878 176.000 0.099 0.000 1.029 192 Q CA -0.974 54.900 55.803 0.118 0.000 0.848 192 Q CB 2.740 31.662 28.738 0.307 0.000 1.390 192 Q HN 0.676 nan 8.270 nan 0.000 0.401 193 H N 0.955 120.048 119.070 0.037 0.000 2.897 193 H HA 0.367 4.923 4.556 -0.000 0.000 0.347 193 H C -0.226 175.159 175.328 0.095 0.000 1.068 193 H CA 0.807 56.861 56.048 0.010 0.000 1.426 193 H CB 0.789 30.557 29.762 0.009 0.000 1.410 193 H HN 0.689 nan 8.280 nan 0.000 0.597 194 A N 6.533 129.011 122.820 -0.571 0.000 2.587 194 A HA 0.029 4.349 4.320 -0.000 0.000 0.235 194 A C -1.084 176.288 177.584 -0.354 0.000 1.044 194 A CA -0.369 51.459 52.037 -0.349 0.000 0.754 194 A CB -0.250 18.555 19.000 -0.324 0.000 0.968 194 A HN 0.897 nan 8.150 nan 0.000 0.509 195 P HA -0.107 nan 4.420 nan 0.000 0.215 195 P C 0.668 177.932 177.300 -0.058 0.000 1.157 195 P CA 1.533 64.588 63.100 -0.074 0.000 0.868 195 P CB -0.486 31.171 31.700 -0.071 0.000 0.788 196 S N 0.106 115.773 115.700 -0.056 0.000 2.531 196 S HA 0.102 4.572 4.470 -0.000 0.000 0.279 196 S C 1.106 175.720 174.600 0.023 0.000 1.305 196 S CA -0.488 57.704 58.200 -0.013 0.000 1.058 196 S CB 0.874 64.072 63.200 -0.004 0.000 0.899 196 S HN 0.111 nan 8.310 nan 0.000 0.493 197 E N 1.740 121.981 120.200 0.068 0.000 2.204 197 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 197 E C 2.051 178.720 176.600 0.114 0.000 0.989 197 E CA 1.515 57.988 56.400 0.121 0.000 0.824 197 E CB -0.355 29.395 29.700 0.083 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.440 114.160 114.554 0.077 0.000 2.777 198 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 198 T C 1.083 175.846 174.700 0.105 0.000 1.040 198 T CA 0.813 62.958 62.100 0.074 0.000 1.141 198 T CB -0.213 68.685 68.868 0.050 0.000 0.868 198 T HN -0.114 nan 8.240 nan 0.000 0.444 199 D N 3.769 124.226 120.400 0.095 0.000 2.346 199 D HA 0.179 4.819 4.640 -0.000 0.000 0.260 199 D C -1.688 174.703 176.300 0.152 0.000 1.252 199 D CA -2.357 51.708 54.000 0.109 0.000 0.895 199 D CB 1.557 42.372 40.800 0.025 0.000 1.097 199 D HN 0.176 nan 8.370 nan 0.000 0.489 200 P HA 0.090 nan 4.420 nan 0.000 0.261 200 P C 0.093 177.491 177.300 0.164 0.000 1.268 200 P CA -0.093 63.158 63.100 0.253 0.000 0.833 200 P CB 0.379 32.204 31.700 0.208 0.000 1.231 201 R N 0.753 121.229 120.500 -0.039 0.000 2.734 201 R HA 0.175 4.514 4.340 -0.000 0.000 0.266 201 R C 0.366 176.576 176.300 -0.150 0.000 1.044 201 R CA -0.004 55.950 56.100 -0.243 0.000 1.128 201 R CB -0.085 29.931 30.300 -0.472 0.000 1.010 201 R HN -0.007 nan 8.270 nan 0.000 0.461 202 N N 2.121 120.673 118.700 -0.246 0.000 2.424 202 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 202 N C -1.401 173.774 175.510 -0.560 0.000 0.985 202 N CA -0.319 52.578 53.050 -0.255 0.000 0.921 202 N CB 0.734 39.111 38.487 -0.183 0.000 1.149 202 N HN 0.367 nan 8.380 nan 0.000 0.492 203 L N 1.842 122.682 121.223 -0.638 0.000 2.323 203 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 203 L C -0.541 175.695 176.870 -1.056 0.000 1.012 203 L CA -1.194 53.015 54.840 -1.052 0.000 0.820 203 L CB 2.059 43.458 42.059 -1.100 0.000 1.334 203 L HN 0.334 nan 8.230 nan 0.000 0.427 204 L N 1.550 122.261 121.223 -0.854 0.000 2.305 204 L HA 0.618 4.957 4.340 -0.000 0.000 0.284 204 L C -1.488 175.000 176.870 -0.637 0.000 1.013 204 L CA -0.021 54.434 54.840 -0.641 0.000 0.819 204 L CB 0.818 42.615 42.059 -0.436 0.000 1.227 204 L HN 0.316 nan 8.230 nan 0.000 0.417 205 F N 5.010 124.825 119.950 -0.226 0.000 2.546 205 F HA 0.565 5.091 4.527 -0.000 0.000 0.320 205 F C -0.167 175.462 175.800 -0.285 0.000 1.076 205 F CA -1.057 56.728 58.000 -0.359 0.000 0.928 205 F CB 1.379 39.852 39.000 -0.878 0.000 1.189 205 F HN 0.078 nan 8.300 nan 0.000 0.465 206 I N 2.139 122.709 120.570 0.000 0.000 2.353 206 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 206 I C -0.378 175.651 176.117 -0.147 0.000 0.992 206 I CA -0.548 60.717 61.300 -0.059 0.000 1.268 206 I CB 0.934 38.980 38.000 0.077 0.000 1.387 206 I HN 0.538 nan 8.210 nan 0.000 0.478 207 N N 5.301 123.843 118.700 -0.263 0.000 2.419 207 N HA 0.391 5.131 4.740 -0.000 0.000 0.277 207 N C -0.751 174.630 175.510 -0.215 0.000 1.006 207 N CA -0.231 52.780 53.050 -0.065 0.000 0.923 207 N CB 1.331 39.871 38.487 0.088 0.000 1.140 207 N HN 0.339 nan 8.380 nan 0.000 0.488 208 F N 0.593 120.745 119.950 0.338 0.000 2.810 208 F HA 0.446 4.973 4.527 -0.000 0.000 0.353 208 F C 0.555 176.392 175.800 0.062 0.000 1.227 208 F CA -0.535 57.614 58.000 0.248 0.000 1.210 208 F CB 0.501 39.584 39.000 0.138 0.000 1.039 208 F HN 0.300 nan 8.300 nan 0.000 0.509 209 A N 0.299 123.375 122.820 0.428 0.000 2.354 209 A HA 0.872 5.192 4.320 -0.000 0.000 0.321 209 A C -0.097 177.746 177.584 0.432 0.000 1.125 209 A CA -0.457 51.784 52.037 0.339 0.000 0.799 209 A CB 1.070 20.274 19.000 0.340 0.000 1.293 209 A HN 0.182 nan 8.150 nan 0.000 0.452 210 S N -0.147 115.738 115.700 0.309 0.000 2.634 210 S HA 0.492 4.962 4.470 -0.000 0.000 0.296 210 S C 0.806 175.522 174.600 0.192 0.000 1.104 210 S CA -0.456 57.910 58.200 0.278 0.000 0.920 210 S CB 1.543 64.917 63.200 0.290 0.000 1.111 210 S HN 0.920 nan 8.310 nan 0.000 0.493 211 R N 0.637 121.224 120.500 0.145 0.000 2.200 211 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 211 R C -0.456 175.921 176.300 0.128 0.000 1.127 211 R CA 0.989 57.156 56.100 0.111 0.000 0.989 211 R CB -0.618 29.727 30.300 0.075 0.000 0.869 211 R HN 0.458 nan 8.270 nan 0.000 0.459 212 N N -0.041 118.746 118.700 0.145 0.000 2.354 212 N HA 0.011 4.751 4.740 -0.000 0.000 0.287 212 N C -0.554 175.067 175.510 0.186 0.000 1.016 212 N CA -0.635 52.508 53.050 0.156 0.000 0.871 212 N CB 1.153 39.712 38.487 0.120 0.000 1.299 212 N HN 0.194 nan 8.380 nan 0.000 0.482 213 W N 3.077 124.407 121.300 0.050 0.000 2.381 213 W HA 0.032 4.692 4.660 -0.000 0.000 0.301 213 W C -0.704 175.838 176.519 0.038 0.000 1.205 213 W CA 0.987 58.358 57.345 0.044 0.000 1.285 213 W CB 0.295 29.772 29.460 0.028 0.000 1.133 213 W HN 0.362 nan 8.180 nan 0.000 0.521 214 N N 2.158 120.953 118.700 0.157 0.000 2.801 214 N HA 0.150 4.890 4.740 -0.000 0.000 0.235 214 N C -0.552 174.984 175.510 0.043 0.000 1.069 214 N CA -0.081 53.004 53.050 0.058 0.000 0.946 214 N CB 0.385 38.956 38.487 0.140 0.000 1.212 214 N HN 0.001 nan 8.380 nan 0.000 0.509 215 R N 1.337 121.835 120.500 -0.003 0.000 2.537 215 R HA 0.007 4.347 4.340 -0.000 0.000 0.281 215 R C 0.063 176.384 176.300 0.036 0.000 0.988 215 R CA 0.618 56.735 56.100 0.028 0.000 1.077 215 R CB 0.584 30.895 30.300 0.018 0.000 0.932 215 R HN 0.259 nan 8.270 nan 0.000 0.409 216 K N 2.187 122.621 120.400 0.056 0.000 2.203 216 K HA 0.324 4.643 4.320 -0.000 0.000 0.251 216 K C -0.242 176.395 176.600 0.062 0.000 0.944 216 K CA -0.837 55.483 56.287 0.055 0.000 0.829 216 K CB 1.951 34.487 32.500 0.060 0.000 1.125 216 K HN 0.315 nan 8.250 nan 0.000 0.430 217 R N 2.419 122.954 120.500 0.057 0.000 2.221 217 R HA 0.310 4.650 4.340 -0.000 0.000 0.327 217 R C -0.870 175.469 176.300 0.066 0.000 1.033 217 R CA -0.414 55.725 56.100 0.065 0.000 0.887 217 R CB 0.305 30.640 30.300 0.059 0.000 1.057 217 R HN 0.494 nan 8.270 nan 0.000 0.455 218 I N 2.114 122.727 120.570 0.072 0.000 2.428 218 I HA 0.213 4.382 4.170 -0.000 0.000 0.296 218 I C 0.481 176.635 176.117 0.061 0.000 0.985 218 I CA -0.252 61.088 61.300 0.065 0.000 1.260 218 I CB 2.070 40.108 38.000 0.064 0.000 1.389 218 I HN 0.435 nan 8.210 nan 0.000 0.484 219 T N 4.113 118.706 114.554 0.065 0.000 2.791 219 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 219 T C -0.526 174.229 174.700 0.093 0.000 0.999 219 T CA -0.265 61.882 62.100 0.079 0.000 0.952 219 T CB 0.476 69.408 68.868 0.106 0.000 0.938 219 T HN 0.792 nan 8.240 nan 0.000 0.444 220 T N 3.553 118.153 114.554 0.077 0.000 2.864 220 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 220 T C -1.264 173.495 174.700 0.097 0.000 1.082 220 T CA -0.869 61.268 62.100 0.061 0.000 1.009 220 T CB 1.599 70.466 68.868 -0.000 0.000 1.234 220 T HN 0.637 nan 8.240 nan 0.000 0.526 221 R N 1.523 122.051 120.500 0.047 0.000 2.599 221 R HA 0.721 5.061 4.340 -0.000 0.000 0.295 221 R C -1.799 174.451 176.300 -0.084 0.000 0.963 221 R CA -0.592 55.541 56.100 0.056 0.000 0.883 221 R CB 1.629 31.961 30.300 0.055 0.000 1.171 221 R HN 0.455 nan 8.270 nan 0.000 0.450 222 V N 3.825 123.664 119.914 -0.124 0.000 2.350 222 V HA 0.167 4.287 4.120 -0.000 0.000 0.285 222 V C -0.370 175.708 176.094 -0.026 0.000 1.014 222 V CA -0.686 61.430 62.300 -0.306 0.000 0.831 222 V CB 1.399 32.722 31.823 -0.834 0.000 1.000 222 V HN 0.796 nan 8.190 nan 0.000 0.433 223 D N 2.499 122.880 120.400 -0.033 0.000 2.283 223 D HA 0.250 4.890 4.640 -0.000 0.000 0.248 223 D C 1.033 177.398 176.300 0.108 0.000 1.072 223 D CA -0.423 53.609 54.000 0.054 0.000 0.929 223 D CB 1.440 42.249 40.800 0.014 0.000 1.182 223 D HN 0.428 nan 8.370 nan 0.000 0.433 224 I N 2.414 123.081 120.570 0.161 0.000 2.567 224 I HA -0.183 3.986 4.170 -0.000 0.000 0.257 224 I C 1.962 178.137 176.117 0.096 0.000 1.184 224 I CA 1.481 62.890 61.300 0.182 0.000 1.451 224 I CB -0.246 37.836 38.000 0.137 0.000 1.089 224 I HN 0.523 nan 8.210 nan 0.000 0.441 225 K N -0.144 120.291 120.400 0.058 0.000 2.360 225 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 225 K C 1.612 178.236 176.600 0.040 0.000 1.046 225 K CA 1.399 57.709 56.287 0.039 0.000 0.945 225 K CB -0.466 32.048 32.500 0.025 0.000 0.750 225 K HN 0.440 nan 8.250 nan 0.000 0.464 226 Q N 0.866 120.692 119.800 0.043 0.000 2.466 226 Q HA 0.114 4.454 4.340 -0.000 0.000 0.210 226 Q C -0.568 175.481 176.000 0.082 0.000 0.961 226 Q CA 0.118 55.956 55.803 0.059 0.000 0.953 226 Q CB 0.262 29.026 28.738 0.044 0.000 1.011 226 Q HN 0.312 nan 8.270 nan 0.000 0.516 227 S N -0.059 115.680 115.700 0.066 0.000 3.711 227 S HA -0.114 4.355 4.470 -0.000 0.000 0.374 227 S C 0.099 174.742 174.600 0.072 0.000 0.969 227 S CA 0.089 58.326 58.200 0.062 0.000 1.198 227 S CB -1.706 61.520 63.200 0.043 0.000 0.903 227 S HN 0.302 nan 8.310 nan 0.000 0.493 228 V N 1.190 121.141 119.914 0.063 0.000 2.673 228 V HA 0.214 4.334 4.120 -0.000 0.000 0.303 228 V C 1.037 177.153 176.094 0.037 0.000 1.046 228 V CA 0.214 62.522 62.300 0.013 0.000 1.126 228 V CB 0.940 32.615 31.823 -0.247 0.000 0.934 228 V HN 0.552 nan 8.190 nan 0.000 0.487 229 T N 6.594 121.169 114.554 0.036 0.000 2.963 229 T HA 0.388 4.738 4.350 -0.000 0.000 0.343 229 T C -0.251 174.473 174.700 0.039 0.000 1.146 229 T CA -0.204 61.927 62.100 0.052 0.000 1.016 229 T CB 0.415 69.323 68.868 0.068 0.000 1.046 229 T HN 0.681 nan 8.240 nan 0.000 0.496 230 M N 5.458 125.089 119.600 0.052 0.000 2.084 230 M HA 0.318 4.797 4.480 -0.000 0.000 0.351 230 M C -0.900 175.434 176.300 0.056 0.000 1.240 230 M CA -0.159 55.173 55.300 0.054 0.000 1.083 230 M CB 0.248 32.927 32.600 0.132 0.000 1.593 230 M HN 0.594 nan 8.290 nan 0.000 0.463 231 D N 3.191 123.614 120.400 0.038 0.000 2.579 231 D HA 0.461 5.101 4.640 -0.000 0.000 0.257 231 D C -1.422 174.892 176.300 0.024 0.000 1.176 231 D CA -0.462 53.558 54.000 0.033 0.000 0.914 231 D CB 1.664 42.480 40.800 0.027 0.000 1.431 231 D HN 0.520 nan 8.370 nan 0.000 0.454 232 T N -2.512 112.054 114.554 0.020 0.000 2.807 232 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 232 T C -0.285 174.415 174.700 0.001 0.000 0.993 232 T CA -0.774 61.338 62.100 0.019 0.000 0.970 232 T CB 2.315 71.203 68.868 0.032 0.000 0.950 232 T HN 0.531 nan 8.240 nan 0.000 0.441 233 E N 1.597 121.798 120.200 0.002 0.000 2.281 233 E HA 0.615 4.965 4.350 -0.000 0.000 0.262 233 E C -0.894 175.709 176.600 0.005 0.000 0.933 233 E CA -0.994 55.402 56.400 -0.006 0.000 0.809 233 E CB 1.726 31.426 29.700 0.001 0.000 1.242 233 E HN 0.852 nan 8.360 nan 0.000 0.418 234 T N 0.752 115.307 114.554 0.000 0.000 2.815 234 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 234 T C 1.074 175.783 174.700 0.015 0.000 1.000 234 T CA -0.642 61.463 62.100 0.008 0.000 0.958 234 T CB 0.576 69.445 68.868 0.002 0.000 0.944 234 T HN 0.449 nan 8.240 nan 0.000 0.442 235 I N 2.074 122.661 120.570 0.028 0.000 2.133 235 I HA -0.012 4.158 4.170 -0.000 0.000 0.238 235 I C 0.643 176.775 176.117 0.026 0.000 1.074 235 I CA 0.741 62.064 61.300 0.038 0.000 1.342 235 I CB 0.024 38.052 38.000 0.047 0.000 1.053 235 I HN 0.434 nan 8.210 nan 0.000 0.404 236 V N 1.241 121.168 119.914 0.022 0.000 2.472 236 V HA 0.179 4.299 4.120 -0.000 0.000 0.290 236 V C -0.817 175.286 176.094 0.016 0.000 1.037 236 V CA -0.702 61.608 62.300 0.018 0.000 0.908 236 V CB 1.371 33.205 31.823 0.018 0.000 0.985 236 V HN 0.094 nan 8.190 nan 0.000 0.454 237 D N 4.689 125.098 120.400 0.016 0.000 2.422 237 D HA 0.347 4.987 4.640 -0.000 0.000 0.227 237 D C 0.188 176.503 176.300 0.024 0.000 1.190 237 D CA 0.123 54.134 54.000 0.018 0.000 0.905 237 D CB 0.287 41.098 40.800 0.018 0.000 1.034 237 D HN 0.414 nan 8.370 nan 0.000 0.507 238 R N 1.222 121.737 120.500 0.026 0.000 2.740 238 R HA 0.443 4.783 4.340 -0.000 0.000 0.282 238 R C -0.158 176.168 176.300 0.043 0.000 0.969 238 R CA -0.905 55.215 56.100 0.033 0.000 0.918 238 R CB 1.534 31.851 30.300 0.029 0.000 1.175 238 R HN 0.169 nan 8.270 nan 0.000 0.464 239 S N 1.123 116.861 115.700 0.062 0.000 2.558 239 S HA 0.005 4.475 4.470 -0.000 0.000 0.293 239 S C 0.992 175.644 174.600 0.086 0.000 1.292 239 S CA 0.000 58.259 58.200 0.098 0.000 1.063 239 S CB 0.988 64.259 63.200 0.118 0.000 0.831 239 S HN 0.762 nan 8.310 nan 0.000 0.499 240 A N 2.937 125.808 122.820 0.086 0.000 2.308 240 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 240 A C -0.234 177.220 177.584 -0.217 0.000 1.216 240 A CA -0.048 51.938 52.037 -0.086 0.000 0.864 240 A CB -0.018 18.860 19.000 -0.204 0.000 0.902 240 A HN 0.781 nan 8.150 nan 0.000 0.499 241 Y N 0.950 121.247 120.300 -0.004 0.000 2.417 241 Y HA 0.197 4.747 4.550 -0.000 0.000 0.336 241 Y C 1.295 177.200 175.900 0.009 0.000 0.961 241 Y CA -0.623 57.465 58.100 -0.020 0.000 1.215 241 Y CB 0.681 39.114 38.460 -0.045 0.000 1.120 241 Y HN 0.460 nan 8.280 nan 0.000 0.499 242 N N 2.207 120.970 118.700 0.105 0.000 2.205 242 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 242 N C -0.205 175.434 175.510 0.214 0.000 1.015 242 N CA 1.175 54.299 53.050 0.123 0.000 0.862 242 N CB 0.045 38.582 38.487 0.083 0.000 0.986 242 N HN 0.369 nan 8.380 nan 0.000 0.429 243 F N 0.215 120.198 119.950 0.055 0.000 2.539 243 F HA 0.777 5.304 4.527 -0.001 0.000 0.318 243 F C -1.386 174.438 175.800 0.040 0.000 1.135 243 F CA -2.536 55.487 58.000 0.039 0.000 0.915 243 F CB 1.090 40.083 39.000 -0.011 0.000 1.176 243 F HN 0.133 nan 8.300 nan 0.000 0.440 244 A N 5.142 128.270 122.820 0.513 0.000 2.304 244 A HA 0.680 5.000 4.320 -0.000 0.000 0.323 244 A C -1.265 176.522 177.584 0.339 0.000 1.195 244 A CA -0.710 51.482 52.037 0.259 0.000 0.826 244 A CB 1.054 20.166 19.000 0.187 0.000 1.184 244 A HN 0.691 nan 8.150 nan 0.000 0.496 245 V N 4.194 124.168 119.914 0.101 0.000 2.356 245 V HA 0.173 4.293 4.120 -0.000 0.000 0.258 245 V C -0.039 176.054 176.094 -0.001 0.000 1.065 245 V CA -0.127 62.209 62.300 0.061 0.000 0.935 245 V CB 0.586 32.390 31.823 -0.032 0.000 1.061 245 V HN 0.578 nan 8.190 nan 0.000 0.484 246 V N 6.382 126.338 119.914 0.070 0.000 2.407 246 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 246 V C -0.250 175.857 176.094 0.022 0.000 1.037 246 V CA -0.373 62.003 62.300 0.126 0.000 0.900 246 V CB 1.166 33.199 31.823 0.349 0.000 0.983 246 V HN 0.588 nan 8.190 nan 0.000 0.459 247 F N 3.436 123.394 119.950 0.013 0.000 2.443 247 F HA 0.649 5.176 4.527 -0.001 0.000 0.335 247 F C 0.054 176.068 175.800 0.358 0.000 1.104 247 F CA -0.578 57.517 58.000 0.158 0.000 1.013 247 F CB 2.086 41.155 39.000 0.115 0.000 1.136 247 F HN 0.182 nan 8.300 nan 0.000 0.470 248 V N 3.839 124.084 119.914 0.552 0.000 2.487 248 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 248 V C -0.100 176.238 176.094 0.407 0.000 1.028 248 V CA -1.384 61.184 62.300 0.448 0.000 0.860 248 V CB 1.578 33.562 31.823 0.269 0.000 0.991 248 V HN 0.615 nan 8.190 nan 0.000 0.427 249 K N 4.110 124.632 120.400 0.203 0.000 2.382 249 K HA 0.105 4.424 4.320 -0.000 0.000 0.275 249 K C 0.225 176.806 176.600 -0.031 0.000 1.009 249 K CA -0.164 56.011 56.287 -0.185 0.000 0.970 249 K CB 0.452 32.669 32.500 -0.473 0.000 0.934 249 K HN 0.815 nan 8.250 nan 0.000 0.479 250 N N 3.693 122.371 118.700 -0.037 0.000 2.472 250 N HA 0.012 4.752 4.740 -0.000 0.000 0.277 250 N C 0.419 175.914 175.510 -0.024 0.000 1.081 250 N CA -0.202 52.849 53.050 0.003 0.000 0.973 250 N CB 1.012 39.514 38.487 0.025 0.000 1.105 250 N HN 0.517 nan 8.380 nan 0.000 0.470 251 K N 2.868 123.265 120.400 -0.005 0.000 2.026 251 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 251 K C 1.621 178.214 176.600 -0.011 0.000 1.048 251 K CA 1.216 57.498 56.287 -0.009 0.000 0.929 251 K CB -0.485 32.018 32.500 0.005 0.000 0.713 251 K HN 0.687 nan 8.250 nan 0.000 0.439 252 A N 1.083 123.901 122.820 -0.003 0.000 1.930 252 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 252 A C 2.217 179.797 177.584 -0.008 0.000 1.175 252 A CA 2.398 54.434 52.037 -0.002 0.000 0.627 252 A CB -0.740 18.264 19.000 0.006 0.000 0.815 252 A HN 0.507 nan 8.150 nan 0.000 0.443 253 T N -4.524 110.024 114.554 -0.011 0.000 3.057 253 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 253 T C 0.647 175.325 174.700 -0.037 0.000 1.094 253 T CA 1.024 63.115 62.100 -0.015 0.000 1.088 253 T CB -0.154 68.712 68.868 -0.003 0.000 0.934 253 T HN 0.445 nan 8.240 nan 0.000 0.497 254 D N 0.851 121.218 120.400 -0.056 0.000 2.811 254 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 254 D C -0.520 175.695 176.300 -0.143 0.000 1.157 254 D CA 1.187 55.134 54.000 -0.088 0.000 0.716 254 D CB -1.207 39.556 40.800 -0.061 0.000 1.077 254 D HN 0.654 nan 8.370 nan 0.000 0.428 255 D N -2.387 117.922 120.400 -0.151 0.000 2.592 255 D HA 0.298 4.937 4.640 -0.000 0.000 0.263 255 D C -0.312 175.883 176.300 -0.175 0.000 1.132 255 D CA -0.620 53.282 54.000 -0.164 0.000 0.996 255 D CB 0.462 41.239 40.800 -0.039 0.000 1.442 255 D HN -0.013 nan 8.370 nan 0.000 0.486 256 Y N 0.206 120.532 120.300 0.044 0.000 2.496 256 Y HA 0.074 4.624 4.550 -0.000 0.000 0.313 256 Y C 2.122 178.130 175.900 0.179 0.000 1.184 256 Y CA 0.429 58.609 58.100 0.133 0.000 1.275 256 Y CB -0.444 38.075 38.460 0.097 0.000 1.103 256 Y HN 0.385 nan 8.280 nan 0.000 0.513 257 T N -3.299 111.375 114.554 0.201 0.000 2.721 257 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 257 T C 0.570 175.381 174.700 0.185 0.000 1.038 257 T CA 1.171 63.368 62.100 0.162 0.000 1.145 257 T CB -0.288 68.635 68.868 0.092 0.000 0.858 257 T HN 0.170 nan 8.240 nan 0.000 0.459 258 D N 3.529 124.046 120.400 0.195 0.000 2.414 258 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 258 D C -2.270 174.146 176.300 0.193 0.000 1.129 258 D CA -1.217 52.883 54.000 0.167 0.000 0.885 258 D CB 0.853 41.737 40.800 0.141 0.000 1.198 258 D HN 0.257 nan 8.370 nan 0.000 0.437 259 P HA 0.170 nan 4.420 nan 0.000 0.272 259 P C -2.332 174.867 177.300 -0.168 0.000 1.230 259 P CA -0.946 62.163 63.100 0.014 0.000 0.788 259 P CB -0.116 31.586 31.700 0.004 0.000 0.949 260 P HA 0.266 nan 4.420 nan 0.000 0.276 260 P C -0.914 176.199 177.300 -0.312 0.000 1.244 260 P CA -0.271 62.421 63.100 -0.681 0.000 0.801 260 P CB 1.024 31.949 31.700 -1.293 0.000 1.006 261 K N 1.613 121.883 120.400 -0.217 0.000 2.307 261 K HA 0.425 4.744 4.320 -0.000 0.000 0.263 261 K C -0.462 175.938 176.600 -0.334 0.000 0.973 261 K CA -0.793 55.352 56.287 -0.237 0.000 0.846 261 K CB 0.970 33.381 32.500 -0.149 0.000 1.100 261 K HN 0.351 nan 8.250 nan 0.000 0.438 262 M N 3.284 122.663 119.600 -0.369 0.000 2.146 262 M HA 0.255 4.735 4.480 -0.000 0.000 0.357 262 M C -1.090 174.881 176.300 -0.549 0.000 1.261 262 M CA -0.085 55.056 55.300 -0.264 0.000 1.106 262 M CB 0.319 32.818 32.600 -0.169 0.000 1.612 262 M HN 0.312 nan 8.290 nan 0.000 0.470 263 Y N 3.708 123.977 120.300 -0.051 0.000 2.328 263 Y HA 0.635 5.184 4.550 -0.000 0.000 0.336 263 Y C -0.357 175.463 175.900 -0.134 0.000 0.960 263 Y CA -0.739 57.325 58.100 -0.061 0.000 1.134 263 Y CB 1.236 39.714 38.460 0.030 0.000 1.166 263 Y HN 0.611 nan 8.280 nan 0.000 0.464 264 I N 2.778 123.299 120.570 -0.081 0.000 2.412 264 I HA 0.774 4.944 4.170 -0.000 0.000 0.296 264 I C -0.579 175.556 176.117 0.030 0.000 0.987 264 I CA -0.731 60.509 61.300 -0.100 0.000 1.180 264 I CB 1.043 38.915 38.000 -0.214 0.000 1.340 264 I HN 0.756 nan 8.210 nan 0.000 0.455 265 A N 7.842 130.702 122.820 0.067 0.000 2.252 265 A HA 0.457 4.777 4.320 -0.000 0.000 0.309 265 A C -0.212 177.390 177.584 0.031 0.000 1.285 265 A CA -0.629 51.444 52.037 0.060 0.000 0.900 265 A CB 0.297 19.344 19.000 0.079 0.000 1.157 265 A HN 0.761 nan 8.150 nan 0.000 0.536 266 K N 1.543 121.957 120.400 0.023 0.000 2.149 266 K HA 0.060 4.380 4.320 -0.000 0.000 0.245 266 K C 0.708 177.322 176.600 0.024 0.000 1.024 266 K CA -0.056 56.241 56.287 0.016 0.000 0.899 266 K CB 0.492 33.011 32.500 0.032 0.000 1.038 266 K HN 0.811 nan 8.250 nan 0.000 0.496 267 N N 0.951 119.665 118.700 0.023 0.000 2.205 267 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 267 N C 1.219 176.743 175.510 0.023 0.000 1.015 267 N CA 1.459 54.523 53.050 0.023 0.000 0.862 267 N CB -0.121 38.380 38.487 0.023 0.000 0.986 267 N HN 0.511 nan 8.380 nan 0.000 0.429 268 N N -0.389 118.326 118.700 0.024 0.000 2.331 268 N HA 0.005 4.745 4.740 -0.000 0.000 0.180 268 N C 1.240 176.764 175.510 0.022 0.000 1.019 268 N CA 1.491 54.554 53.050 0.022 0.000 0.881 268 N CB -0.248 38.252 38.487 0.022 0.000 0.972 268 N HN 0.244 nan 8.380 nan 0.000 0.435 269 G N -1.323 107.493 108.800 0.025 0.000 2.260 269 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G C -0.990 173.927 174.900 0.028 0.000 1.002 269 G CA -0.086 45.030 45.100 0.026 0.000 0.677 269 G HN 0.344 nan 8.290 nan 0.000 0.486 270 D N 1.272 121.689 120.400 0.029 0.000 2.417 270 D HA 0.383 5.023 4.640 -0.000 0.000 0.250 270 D C 0.455 176.779 176.300 0.040 0.000 1.166 270 D CA 0.298 54.317 54.000 0.032 0.000 0.881 270 D CB 2.024 42.844 40.800 0.032 0.000 1.164 270 D HN 0.123 nan 8.370 nan 0.000 0.467 271 V N 4.532 124.471 119.914 0.042 0.000 2.364 271 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 271 V C 0.598 176.744 176.094 0.086 0.000 1.036 271 V CA -0.544 61.793 62.300 0.061 0.000 0.880 271 V CB 0.440 32.291 31.823 0.047 0.000 0.991 271 V HN 0.341 nan 8.190 nan 0.000 0.460 272 I N 0.723 121.362 120.570 0.114 0.000 3.067 272 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 272 I C -0.228 176.006 176.117 0.194 0.000 1.073 272 I CA -0.858 60.526 61.300 0.140 0.000 1.016 272 I CB 1.705 39.759 38.000 0.090 0.000 1.227 272 I HN 0.363 nan 8.210 nan 0.000 0.456 273 D N 1.078 121.571 120.400 0.155 0.000 2.372 273 D HA 0.017 4.656 4.640 -0.000 0.000 0.243 273 D C 0.238 176.482 176.300 -0.093 0.000 1.121 273 D CA 0.215 54.167 54.000 -0.079 0.000 0.898 273 D CB 0.961 41.689 40.800 -0.120 0.000 1.202 273 D HN 0.711 nan 8.370 nan 0.000 0.428 274 Y N 2.241 122.345 120.300 -0.328 0.000 2.242 274 Y HA -0.244 4.306 4.550 -0.000 0.000 0.291 274 Y C 2.520 178.344 175.900 -0.127 0.000 1.137 274 Y CA 2.169 60.096 58.100 -0.289 0.000 1.181 274 Y CB -0.119 38.073 38.460 -0.447 0.000 0.989 274 Y HN 0.469 nan 8.280 nan 0.000 0.527 275 S N -1.500 114.150 115.700 -0.084 0.000 2.382 275 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 275 S C 1.978 176.542 174.600 -0.060 0.000 1.027 275 S CA 1.578 59.735 58.200 -0.072 0.000 0.991 275 S CB -1.490 61.680 63.200 -0.050 0.000 0.823 275 S HN 0.615 nan 8.310 nan 0.000 0.469 276 T N -2.220 112.314 114.554 -0.034 0.000 3.035 276 T HA 0.001 4.350 4.350 -0.000 0.000 0.268 276 T C 0.588 175.327 174.700 0.064 0.000 1.109 276 T CA 0.091 62.207 62.100 0.028 0.000 1.119 276 T CB -0.924 67.973 68.868 0.048 0.000 0.900 276 T HN 0.441 nan 8.240 nan 0.000 0.503 277 Y N 4.298 124.486 120.300 -0.186 0.000 2.620 277 Y HA 0.112 4.661 4.550 -0.000 0.000 0.330 277 Y C 1.314 177.091 175.900 -0.206 0.000 1.186 277 Y CA -0.634 57.289 58.100 -0.295 0.000 1.467 277 Y CB 0.295 38.487 38.460 -0.446 0.000 1.262 277 Y HN 0.400 nan 8.280 nan 0.000 0.550 278 H N 3.194 121.816 119.070 -0.746 0.000 2.885 278 H HA 0.367 4.923 4.556 -0.000 0.000 0.254 278 H C 0.550 175.477 175.328 -0.668 0.000 1.185 278 H CA 0.129 55.852 56.048 -0.543 0.000 1.029 278 H CB -0.371 29.213 29.762 -0.297 0.000 1.743 278 H HN 0.740 nan 8.280 nan 0.000 0.632 279 G N 1.158 109.066 108.800 -1.487 0.000 2.510 279 G HA2 0.115 4.075 3.960 -0.000 0.000 0.280 279 G HA3 0.115 4.075 3.960 -0.000 0.000 0.280 279 G C 0.479 175.247 174.900 -0.221 0.000 1.386 279 G CA 0.054 44.680 45.100 -0.790 0.000 1.047 279 G HN 0.311 nan 8.290 nan 0.000 0.527 280 D N -2.449 117.951 120.400 -0.000 0.000 2.369 280 D HA 0.208 4.848 4.640 -0.000 0.000 0.211 280 D C 1.492 177.872 176.300 0.133 0.000 1.077 280 D CA 0.782 54.823 54.000 0.069 0.000 0.842 280 D CB 0.286 41.103 40.800 0.029 0.000 0.947 280 D HN 1.083 nan 8.370 nan 0.000 0.509 281 G N 0.900 109.841 108.800 0.236 0.000 2.258 281 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.233 281 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.233 281 G C 1.341 176.295 174.900 0.090 0.000 1.006 281 G CA 0.887 46.072 45.100 0.141 0.000 0.620 281 G HN 0.511 nan 8.290 nan 0.000 0.511 282 T N -0.071 114.535 114.554 0.086 0.000 2.803 282 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 282 T C 1.726 176.458 174.700 0.054 0.000 1.052 282 T CA 2.082 64.216 62.100 0.056 0.000 1.136 282 T CB -0.391 68.503 68.868 0.044 0.000 0.864 282 T HN 0.674 nan 8.240 nan 0.000 0.467 283 D N 0.387 120.835 120.400 0.080 0.000 2.339 283 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 283 D C 0.668 176.994 176.300 0.044 0.000 1.050 283 D CA -0.130 53.911 54.000 0.069 0.000 0.856 283 D CB 0.018 40.870 40.800 0.087 0.000 0.922 283 D HN 0.398 nan 8.370 nan 0.000 0.518 284 L N 0.597 121.829 121.223 0.014 0.000 2.352 284 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 284 L C -2.284 174.581 176.870 -0.008 0.000 1.034 284 L CA -2.227 52.586 54.840 -0.046 0.000 0.806 284 L CB 1.492 43.451 42.059 -0.168 0.000 1.244 284 L HN -0.319 nan 8.230 nan 0.000 0.447 285 P HA 0.025 nan 4.420 nan 0.000 0.269 285 P C -0.560 176.752 177.300 0.019 0.000 1.215 285 P CA -0.220 62.891 63.100 0.017 0.000 0.780 285 P CB 0.407 32.123 31.700 0.028 0.000 0.898 286 D N -0.073 120.337 120.400 0.018 0.000 2.269 286 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 286 D C 0.422 176.732 176.300 0.017 0.000 0.963 286 D CA 0.614 54.625 54.000 0.018 0.000 0.864 286 D CB -0.374 40.435 40.800 0.016 0.000 0.936 286 D HN 0.188 nan 8.370 nan 0.000 0.505 287 V N -3.011 116.913 119.914 0.015 0.000 2.789 287 V HA 0.508 4.628 4.120 -0.000 0.000 0.311 287 V C -0.742 175.363 176.094 0.017 0.000 1.073 287 V CA -1.391 60.915 62.300 0.010 0.000 0.921 287 V CB 2.220 34.041 31.823 -0.002 0.000 1.009 287 V HN 0.011 nan 8.190 nan 0.000 0.426 288 R N 2.638 123.146 120.500 0.014 0.000 2.239 288 R HA 0.553 4.893 4.340 -0.000 0.000 0.332 288 R C -0.268 176.014 176.300 -0.030 0.000 0.988 288 R CA 0.087 56.201 56.100 0.023 0.000 0.859 288 R CB 1.242 31.571 30.300 0.048 0.000 1.148 288 R HN 1.039 nan 8.270 nan 0.000 0.482 289 T N 1.694 116.231 114.554 -0.028 0.000 2.910 289 T HA 0.544 4.893 4.350 -0.000 0.000 0.323 289 T C 0.167 174.834 174.700 -0.055 0.000 1.091 289 T CA -0.732 61.338 62.100 -0.050 0.000 0.960 289 T CB 1.370 70.185 68.868 -0.088 0.000 1.024 289 T HN 0.523 nan 8.240 nan 0.000 0.509 290 A N 3.832 126.556 122.820 -0.160 0.000 2.302 290 A HA 0.797 5.117 4.320 -0.000 0.000 0.285 290 A C 0.201 177.709 177.584 -0.126 0.000 1.105 290 A CA -0.961 50.863 52.037 -0.355 0.000 0.816 290 A CB 0.747 19.389 19.000 -0.596 0.000 1.067 290 A HN 1.023 nan 8.150 nan 0.000 0.489 291 K N -0.171 120.100 120.400 -0.215 0.000 2.532 291 K HA 0.644 4.964 4.320 -0.000 0.000 0.265 291 K C -1.490 174.969 176.600 -0.235 0.000 0.948 291 K CA -0.596 55.544 56.287 -0.245 0.000 0.842 291 K CB 1.695 33.969 32.500 -0.376 0.000 1.392 291 K HN 0.360 nan 8.250 nan 0.000 0.436 292 T N 2.795 117.191 114.554 -0.262 0.000 2.772 292 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 292 T C -0.526 173.872 174.700 -0.503 0.000 0.994 292 T CA -0.660 61.249 62.100 -0.319 0.000 0.951 292 T CB 0.382 69.097 68.868 -0.256 0.000 0.933 292 T HN 0.375 nan 8.240 nan 0.000 0.447 293 L N 3.614 124.526 121.223 -0.519 0.000 2.329 293 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 293 L C -1.069 175.332 176.870 -0.782 0.000 1.014 293 L CA -0.935 53.558 54.840 -0.577 0.000 0.814 293 L CB 1.264 43.117 42.059 -0.342 0.000 1.257 293 L HN 0.565 nan 8.230 nan 0.000 0.424 294 F N 2.102 121.822 119.950 -0.383 0.000 2.444 294 F HA 0.531 5.057 4.527 -0.000 0.000 0.342 294 F C -0.514 175.098 175.800 -0.313 0.000 1.121 294 F CA -0.628 57.200 58.000 -0.287 0.000 0.997 294 F CB 1.172 39.914 39.000 -0.430 0.000 1.130 294 F HN 0.159 nan 8.300 nan 0.000 0.454 295 Y N 0.875 121.413 120.300 0.395 0.000 2.499 295 Y HA 0.428 4.978 4.550 -0.001 0.000 0.347 295 Y C -0.426 175.657 175.900 0.304 0.000 0.987 295 Y CA -1.320 56.950 58.100 0.284 0.000 1.044 295 Y CB 1.510 40.076 38.460 0.176 0.000 1.245 295 Y HN 0.427 nan 8.280 nan 0.000 0.461 296 D N 2.065 122.688 120.400 0.372 0.000 2.198 296 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 296 D C -0.233 176.163 176.300 0.160 0.000 1.079 296 D CA -0.581 53.542 54.000 0.206 0.000 0.854 296 D CB 1.051 41.938 40.800 0.144 0.000 1.148 296 D HN 0.364 nan 8.370 nan 0.000 0.456 297 R N 1.828 122.391 120.500 0.105 0.000 2.570 297 R HA 0.074 4.413 4.340 -0.000 0.000 0.277 297 R C 0.415 176.759 176.300 0.073 0.000 1.039 297 R CA -0.405 55.745 56.100 0.083 0.000 1.065 297 R CB 0.333 30.669 30.300 0.059 0.000 0.964 297 R HN 0.478 nan 8.270 nan 0.000 0.428 298 D N 1.499 121.946 120.400 0.079 0.000 2.369 298 D HA -0.047 4.593 4.640 -0.000 0.000 0.241 298 D C 0.176 176.523 176.300 0.078 0.000 1.271 298 D CA -0.366 53.690 54.000 0.093 0.000 0.942 298 D CB 0.440 41.320 40.800 0.133 0.000 1.129 298 D HN 0.313 nan 8.370 nan 0.000 0.476 299 D N -1.297 119.134 120.400 0.052 0.000 2.178 299 D HA -0.159 4.480 4.640 -0.000 0.000 0.201 299 D C 1.801 178.054 176.300 -0.078 0.000 0.980 299 D CA 1.146 55.119 54.000 -0.044 0.000 0.842 299 D CB -0.291 40.438 40.800 -0.119 0.000 0.948 299 D HN 0.488 nan 8.370 nan 0.000 0.472 300 H N -0.652 118.421 119.070 0.005 0.000 2.423 300 H HA 0.045 4.601 4.556 0.000 0.000 0.297 300 H C 1.761 177.093 175.328 0.007 0.000 1.075 300 H CA 1.339 57.390 56.048 0.005 0.000 1.342 300 H CB 0.352 30.115 29.762 0.003 0.000 1.395 300 H HN 0.329 nan 8.280 nan 0.000 0.530 301 G N 0.569 109.447 108.800 0.131 0.000 2.213 301 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 301 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 301 G C -0.021 174.921 174.900 0.071 0.000 0.992 301 G CA -0.050 45.096 45.100 0.077 0.000 0.632 301 G HN 0.291 nan 8.290 nan 0.000 0.511 302 N N 2.506 121.253 118.700 0.077 0.000 2.518 302 N HA 0.498 5.238 4.740 -0.000 0.000 0.266 302 N C -2.244 173.287 175.510 0.035 0.000 1.196 302 N CA -0.946 52.129 53.050 0.041 0.000 0.947 302 N CB 0.688 39.179 38.487 0.007 0.000 1.098 302 N HN 0.190 nan 8.380 nan 0.000 0.450 303 P HA 0.160 nan 4.420 nan 0.000 0.272 303 P C -2.379 174.914 177.300 -0.011 0.000 1.223 303 P CA -0.865 62.257 63.100 0.036 0.000 0.784 303 P CB -0.370 31.361 31.700 0.052 0.000 0.923 304 P HA 0.084 nan 4.420 nan 0.000 0.268 304 P C -0.003 177.199 177.300 -0.162 0.000 1.204 304 P CA 0.102 63.114 63.100 -0.146 0.000 0.768 304 P CB 0.503 32.017 31.700 -0.310 0.000 0.842 305 E N 1.959 122.065 120.200 -0.156 0.000 2.418 305 E HA -0.044 4.306 4.350 -0.000 0.000 0.261 305 E C 1.114 177.593 176.600 -0.201 0.000 1.070 305 E CA -0.574 55.740 56.400 -0.144 0.000 0.931 305 E CB 0.440 30.074 29.700 -0.111 0.000 0.954 305 E HN 0.369 nan 8.360 nan 0.000 0.439 306 L N 3.627 124.735 121.223 -0.192 0.000 2.042 306 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 306 L C 2.086 178.848 176.870 -0.181 0.000 1.076 306 L CA 2.761 57.453 54.840 -0.247 0.000 0.749 306 L CB -1.244 40.723 42.059 -0.154 0.000 0.893 306 L HN 0.747 nan 8.230 nan 0.000 0.432 307 S N -0.939 114.690 115.700 -0.119 0.000 2.400 307 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 307 S C 1.915 176.462 174.600 -0.089 0.000 1.025 307 S CA 1.687 59.837 58.200 -0.084 0.000 0.993 307 S CB -1.210 61.953 63.200 -0.062 0.000 0.808 307 S HN 0.707 nan 8.310 nan 0.000 0.478 308 T N 0.335 114.814 114.554 -0.126 0.000 2.904 308 T HA 0.189 4.539 4.350 -0.000 0.000 0.267 308 T C 1.812 176.434 174.700 -0.129 0.000 1.059 308 T CA 0.825 62.846 62.100 -0.132 0.000 1.137 308 T CB -0.693 68.067 68.868 -0.180 0.000 0.879 308 T HN 0.428 nan 8.240 nan 0.000 0.467 309 I N 1.334 121.802 120.570 -0.170 0.000 2.252 309 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 309 I C 2.854 178.952 176.117 -0.031 0.000 1.102 309 I CA 1.272 62.508 61.300 -0.108 0.000 1.385 309 I CB -0.340 37.523 38.000 -0.228 0.000 1.064 309 I HN 0.235 nan 8.210 nan 0.000 0.414 310 K N 0.880 121.249 120.400 -0.051 0.000 2.059 310 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 310 K C 2.187 178.797 176.600 0.017 0.000 1.050 310 K CA 2.046 58.328 56.287 -0.009 0.000 0.927 310 K CB -0.331 32.157 32.500 -0.020 0.000 0.714 310 K HN 0.204 nan 8.250 nan 0.000 0.447 311 V N 1.281 121.201 119.914 0.010 0.000 2.407 311 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 311 V C 1.748 177.871 176.094 0.047 0.000 1.055 311 V CA 2.316 64.630 62.300 0.025 0.000 1.049 311 V CB -0.295 31.538 31.823 0.016 0.000 0.662 311 V HN 0.420 nan 8.190 nan 0.000 0.455 312 E N -0.691 119.547 120.200 0.063 0.000 2.511 312 E HA 0.067 4.416 4.350 -0.000 0.000 0.196 312 E C 1.440 178.098 176.600 0.096 0.000 1.066 312 E CA 0.643 57.094 56.400 0.085 0.000 0.871 312 E CB 0.069 29.840 29.700 0.117 0.000 0.863 312 E HN 0.693 nan 8.360 nan 0.000 0.520 313 I N -0.581 120.043 120.570 0.091 0.000 4.225 313 I HA 0.181 4.351 4.170 -0.000 0.000 0.327 313 I C -0.438 175.731 176.117 0.088 0.000 1.422 313 I CA 0.027 61.392 61.300 0.109 0.000 1.150 313 I CB 0.555 38.631 38.000 0.126 0.000 1.192 313 I HN -0.128 nan 8.210 nan 0.000 0.440 314 S N 3.854 119.594 115.700 0.066 0.000 2.565 314 S HA 0.300 4.770 4.470 -0.000 0.000 0.276 314 S C -2.273 172.354 174.600 0.046 0.000 1.326 314 S CA -0.755 57.475 58.200 0.050 0.000 1.045 314 S CB 0.749 63.972 63.200 0.038 0.000 0.918 314 S HN 0.223 nan 8.310 nan 0.000 0.505 315 P HA 0.196 nan 4.420 nan 0.000 0.277 315 P C -0.665 176.650 177.300 0.024 0.000 1.240 315 P CA -0.522 62.595 63.100 0.028 0.000 0.798 315 P CB 0.685 32.400 31.700 0.025 0.000 0.979 316 S N -0.158 115.553 115.700 0.018 0.000 2.646 316 S HA 0.361 4.831 4.470 -0.000 0.000 0.276 316 S C 0.210 174.821 174.600 0.017 0.000 1.222 316 S CA -0.554 57.656 58.200 0.017 0.000 1.014 316 S CB -0.138 63.070 63.200 0.012 0.000 0.991 316 S HN 0.541 nan 8.310 nan 0.000 0.533 317 T N 0.287 114.852 114.554 0.019 0.000 2.825 317 T HA 0.288 4.638 4.350 -0.000 0.000 0.270 317 T C 0.054 174.768 174.700 0.024 0.000 0.919 317 T CA -0.499 61.615 62.100 0.023 0.000 1.159 317 T CB -1.434 67.448 68.868 0.024 0.000 0.889 317 T HN 0.481 nan 8.240 nan 0.000 0.565 318 I N 3.608 124.195 120.570 0.028 0.000 2.421 318 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 318 I C 0.132 176.278 176.117 0.049 0.000 1.089 318 I CA -0.192 61.129 61.300 0.034 0.000 1.354 318 I CB 0.348 38.370 38.000 0.036 0.000 1.413 318 I HN 0.351 nan 8.210 nan 0.000 0.513 319 V N 5.687 125.628 119.914 0.045 0.000 2.540 319 V HA 0.390 4.510 4.120 -0.000 0.000 0.302 319 V C 0.232 176.354 176.094 0.047 0.000 1.035 319 V CA -0.511 61.818 62.300 0.049 0.000 0.873 319 V CB 2.320 34.160 31.823 0.028 0.000 0.992 319 V HN 0.778 nan 8.190 nan 0.000 0.428 320 T N 5.304 119.903 114.554 0.075 0.000 2.904 320 T HA 0.453 4.803 4.350 -0.000 0.000 0.290 320 T C -0.071 174.609 174.700 -0.034 0.000 1.018 320 T CA -0.339 61.788 62.100 0.045 0.000 1.075 320 T CB 0.646 69.559 68.868 0.076 0.000 0.986 320 T HN 0.570 nan 8.240 nan 0.000 0.523 321 R N 1.984 122.468 120.500 -0.027 0.000 2.473 321 R HA 0.459 4.799 4.340 -0.000 0.000 0.303 321 R C -1.562 174.749 176.300 0.019 0.000 1.002 321 R CA -0.529 55.551 56.100 -0.034 0.000 0.884 321 R CB 0.620 30.911 30.300 -0.015 0.000 1.173 321 R HN 0.563 nan 8.270 nan 0.000 0.464 322 L N 6.157 127.444 121.223 0.107 0.000 2.305 322 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 322 L C -0.743 176.169 176.870 0.069 0.000 1.013 322 L CA -0.921 54.000 54.840 0.136 0.000 0.819 322 L CB 1.760 43.943 42.059 0.206 0.000 1.227 322 L HN 0.511 nan 8.230 nan 0.000 0.417 323 I N 4.770 125.356 120.570 0.026 0.000 2.355 323 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 323 I C -0.419 175.685 176.117 -0.022 0.000 0.999 323 I CA -0.132 61.116 61.300 -0.087 0.000 1.163 323 I CB 0.930 38.959 38.000 0.048 0.000 1.316 323 I HN 0.306 nan 8.210 nan 0.000 0.454 324 F N 3.066 122.997 119.950 -0.031 0.000 2.662 324 F HA 0.610 5.137 4.527 -0.000 0.000 0.312 324 F C -0.448 175.330 175.800 -0.035 0.000 1.113 324 F CA -1.334 56.631 58.000 -0.059 0.000 0.951 324 F CB 0.700 39.626 39.000 -0.124 0.000 1.344 324 F HN 0.141 nan 8.300 nan 0.000 0.462 325 N N 1.082 119.907 118.700 0.208 0.000 2.479 325 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 325 N C -0.587 175.024 175.510 0.168 0.000 1.232 325 N CA -0.177 52.945 53.050 0.120 0.000 0.920 325 N CB 0.759 39.297 38.487 0.085 0.000 1.105 325 N HN 0.717 nan 8.380 nan 0.000 0.444 326 Q N 1.422 121.269 119.800 0.078 0.000 2.271 326 Q HA 0.024 4.363 4.340 -0.000 0.000 0.273 326 Q C -0.632 175.400 176.000 0.054 0.000 1.051 326 Q CA 0.148 55.986 55.803 0.058 0.000 0.901 326 Q CB 0.146 28.891 28.738 0.012 0.000 1.174 326 Q HN 0.313 nan 8.270 nan 0.000 0.385 327 N N 2.808 121.537 118.700 0.048 0.000 2.408 327 N HA -0.006 4.734 4.740 -0.000 0.000 0.257 327 N C 0.113 175.625 175.510 0.003 0.000 1.064 327 N CA 0.002 53.064 53.050 0.020 0.000 0.952 327 N CB 0.825 39.313 38.487 0.002 0.000 1.093 327 N HN 0.819 nan 8.380 nan 0.000 0.490 328 E N 3.312 123.520 120.200 0.013 0.000 2.347 328 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 328 E C 1.063 177.672 176.600 0.015 0.000 1.008 328 E CA 0.648 57.059 56.400 0.017 0.000 0.852 328 E CB -0.022 29.695 29.700 0.028 0.000 0.783 328 E HN 0.538 nan 8.360 nan 0.000 0.505 329 L N 0.197 121.425 121.223 0.008 0.000 2.109 329 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 329 L C 1.328 178.201 176.870 0.005 0.000 1.086 329 L CA 0.731 55.576 54.840 0.008 0.000 0.760 329 L CB 0.232 42.292 42.059 0.003 0.000 0.910 329 L HN 0.164 nan 8.230 nan 0.000 0.437 330 L N 0.528 121.747 121.223 -0.008 0.000 2.514 330 L HA 0.388 4.728 4.340 -0.000 0.000 0.257 330 L C -2.556 174.277 176.870 -0.061 0.000 1.101 330 L CA -1.659 53.170 54.840 -0.018 0.000 0.911 330 L CB 1.455 43.506 42.059 -0.013 0.000 1.162 330 L HN -0.198 nan 8.230 nan 0.000 0.477 331 P HA 0.305 nan 4.420 nan 0.000 0.275 331 P C -1.178 175.820 177.300 -0.504 0.000 1.227 331 P CA 0.026 62.963 63.100 -0.272 0.000 0.781 331 P CB 0.902 32.464 31.700 -0.231 0.000 0.906 332 L N 3.781 124.674 121.223 -0.550 0.000 2.365 332 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 332 L C -0.439 176.085 176.870 -0.576 0.000 1.000 332 L CA -0.676 53.897 54.840 -0.446 0.000 0.819 332 L CB 1.033 43.031 42.059 -0.102 0.000 1.284 332 L HN 0.344 nan 8.230 nan 0.000 0.418 333 Y N 0.599 120.912 120.300 0.022 0.000 2.630 333 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 333 Y C 0.137 176.022 175.900 -0.024 0.000 1.051 333 Y CA -1.359 56.736 58.100 -0.009 0.000 1.121 333 Y CB 1.113 39.565 38.460 -0.012 0.000 1.299 333 Y HN 0.101 nan 8.280 nan 0.000 0.498 334 V N 2.615 122.597 119.914 0.113 0.000 2.694 334 V HA -0.068 4.052 4.120 -0.000 0.000 0.306 334 V C -0.169 175.885 176.094 -0.066 0.000 1.054 334 V CA 0.025 62.320 62.300 -0.009 0.000 1.161 334 V CB -0.358 31.441 31.823 -0.040 0.000 0.916 334 V HN 0.916 nan 8.190 nan 0.000 0.490 335 N N 2.752 121.376 118.700 -0.126 0.000 2.725 335 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 335 N C -0.761 174.745 175.510 -0.007 0.000 1.087 335 N CA 0.724 53.637 53.050 -0.228 0.000 0.690 335 N CB -0.762 37.205 38.487 -0.866 0.000 0.891 335 N HN 0.818 nan 8.380 nan 0.000 0.553 336 D N 0.635 121.088 120.400 0.089 0.000 2.757 336 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 336 D C -0.090 176.303 176.300 0.156 0.000 1.168 336 D CA -0.439 53.634 54.000 0.122 0.000 0.870 336 D CB 1.173 42.047 40.800 0.123 0.000 1.411 336 D HN 0.126 nan 8.370 nan 0.000 0.525 337 L N 3.195 124.499 121.223 0.134 0.000 2.456 337 L HA 0.312 4.652 4.340 -0.000 0.000 0.277 337 L C 0.219 177.177 176.870 0.148 0.000 1.124 337 L CA -0.421 54.504 54.840 0.141 0.000 0.880 337 L CB 0.215 42.328 42.059 0.090 0.000 1.192 337 L HN 0.143 nan 8.230 nan 0.000 0.463 338 V N -0.629 119.408 119.914 0.206 0.000 2.962 338 V HA 0.627 4.747 4.120 -0.000 0.000 0.313 338 V C -1.013 175.194 176.094 0.188 0.000 1.099 338 V CA -0.876 61.532 62.300 0.179 0.000 0.971 338 V CB 2.668 34.589 31.823 0.163 0.000 1.028 338 V HN 0.450 nan 8.190 nan 0.000 0.430 339 D N 2.923 123.360 120.400 0.062 0.000 2.471 339 D HA 0.642 5.282 4.640 -0.000 0.000 0.245 339 D C -0.807 175.409 176.300 -0.139 0.000 1.116 339 D CA 0.173 54.162 54.000 -0.018 0.000 0.853 339 D CB 2.079 42.862 40.800 -0.029 0.000 1.123 339 D HN 0.596 nan 8.370 nan 0.000 0.540 340 I N 1.437 121.840 120.570 -0.278 0.000 2.377 340 I HA 0.327 4.496 4.170 -0.000 0.000 0.293 340 I C -0.513 175.493 176.117 -0.185 0.000 0.987 340 I CA -0.628 60.485 61.300 -0.311 0.000 1.185 340 I CB 1.482 39.075 38.000 -0.678 0.000 1.341 340 I HN 0.184 nan 8.210 nan 0.000 0.455 341 W N 7.160 128.443 121.300 -0.028 0.000 2.308 341 W HA 0.354 5.014 4.660 -0.000 0.000 0.311 341 W C -0.932 175.651 176.519 0.107 0.000 1.088 341 W CA -0.437 56.932 57.345 0.041 0.000 1.309 341 W CB 0.854 30.311 29.460 -0.006 0.000 1.229 341 W HN 0.295 nan 8.180 nan 0.000 0.427 342 Y N 4.246 124.717 120.300 0.286 0.000 2.327 342 Y HA 0.197 4.746 4.550 -0.000 0.000 0.325 342 Y C 0.257 176.295 175.900 0.230 0.000 0.999 342 Y CA -1.295 56.910 58.100 0.175 0.000 1.195 342 Y CB 0.833 39.309 38.460 0.027 0.000 1.132 342 Y HN 0.513 nan 8.280 nan 0.000 0.455 343 E N 4.212 124.207 120.200 -0.341 0.000 2.476 343 E HA -0.235 4.114 4.350 -0.000 0.000 0.251 343 E C 1.050 177.612 176.600 -0.064 0.000 1.130 343 E CA 1.403 57.611 56.400 -0.319 0.000 0.736 343 E CB -1.503 27.848 29.700 -0.581 0.000 1.298 343 E HN 1.374 nan 8.360 nan 0.000 0.400 344 G N -0.641 108.205 108.800 0.078 0.000 2.195 344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.246 344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.246 344 G C 0.182 175.280 174.900 0.330 0.000 0.984 344 G CA 0.640 45.830 45.100 0.150 0.000 0.633 344 G HN 0.275 nan 8.290 nan 0.000 0.525 345 K N -0.182 120.379 120.400 0.268 0.000 2.207 345 K HA 0.710 5.029 4.320 -0.000 0.000 0.255 345 K C -0.733 175.724 176.600 -0.238 0.000 0.941 345 K CA -1.009 55.291 56.287 0.022 0.000 0.825 345 K CB 2.511 34.933 32.500 -0.130 0.000 1.119 345 K HN 0.107 nan 8.250 nan 0.000 0.430 346 L N 3.227 123.997 121.223 -0.754 0.000 2.289 346 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 346 L C -1.593 174.842 176.870 -0.725 0.000 1.049 346 L CA -0.103 54.087 54.840 -1.084 0.000 0.804 346 L CB 0.318 41.434 42.059 -1.572 0.000 1.195 346 L HN 0.460 nan 8.230 nan 0.000 0.428 347 Y N 2.719 122.854 120.300 -0.275 0.000 2.376 347 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 347 Y C 0.129 176.097 175.900 0.114 0.000 0.965 347 Y CA -0.624 57.479 58.100 0.006 0.000 1.078 347 Y CB 2.184 40.763 38.460 0.197 0.000 1.193 347 Y HN 0.497 nan 8.280 nan 0.000 0.452 348 S N 1.925 117.806 115.700 0.302 0.000 2.456 348 S HA 0.834 5.303 4.470 -0.000 0.000 0.316 348 S C 0.134 174.906 174.600 0.287 0.000 1.089 348 S CA -0.392 57.965 58.200 0.262 0.000 1.101 348 S CB 1.208 64.468 63.200 0.099 0.000 0.995 348 S HN 1.020 nan 8.310 nan 0.000 0.468 349 G N 1.927 110.939 108.800 0.353 0.000 2.529 349 G HA2 0.565 4.525 3.960 -0.000 0.000 0.238 349 G HA3 0.565 4.525 3.960 -0.000 0.000 0.238 349 G C -1.822 173.214 174.900 0.227 0.000 1.207 349 G CA -0.567 44.584 45.100 0.085 0.000 0.928 349 G HN 0.702 nan 8.290 nan 0.000 0.495 350 Y N -1.072 119.119 120.300 -0.182 0.000 2.638 350 Y HA 0.797 5.347 4.550 -0.000 0.000 0.339 350 Y C -0.787 175.075 175.900 -0.063 0.000 1.084 350 Y CA -1.729 56.344 58.100 -0.044 0.000 1.068 350 Y CB 1.515 39.926 38.460 -0.082 0.000 1.294 350 Y HN 0.380 nan 8.280 nan 0.000 0.480 351 I N 3.003 123.526 120.570 -0.078 0.000 2.308 351 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 351 I C 0.831 176.735 176.117 -0.355 0.000 1.078 351 I CA 0.097 61.288 61.300 -0.181 0.000 1.292 351 I CB 0.282 38.272 38.000 -0.017 0.000 1.423 351 I HN 1.019 nan 8.210 nan 0.000 0.493 352 A N 4.934 127.369 122.820 -0.641 0.000 1.943 352 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 352 A C 0.752 178.202 177.584 -0.225 0.000 1.181 352 A CA 0.900 52.570 52.037 -0.611 0.000 0.653 352 A CB 0.163 18.436 19.000 -1.213 0.000 0.833 352 A HN 0.633 nan 8.150 nan 0.000 0.451 353 D N -2.272 118.071 120.400 -0.096 0.000 2.579 353 D HA 0.525 5.165 4.640 -0.000 0.000 0.257 353 D C -1.115 175.288 176.300 0.171 0.000 1.176 353 D CA -0.460 53.629 54.000 0.148 0.000 0.914 353 D CB 1.557 42.556 40.800 0.331 0.000 1.431 353 D HN 0.148 nan 8.370 nan 0.000 0.454 354 R N 1.238 121.885 120.500 0.245 0.000 2.512 354 R HA 0.478 4.817 4.340 -0.000 0.000 0.291 354 R C -1.945 174.332 176.300 -0.038 0.000 1.097 354 R CA -0.647 55.502 56.100 0.081 0.000 0.940 354 R CB 1.496 31.819 30.300 0.037 0.000 1.198 354 R HN 0.192 nan 8.270 nan 0.000 0.429 355 V N 5.536 125.253 119.914 -0.330 0.000 2.364 355 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 355 V C -0.653 175.256 176.094 -0.308 0.000 1.036 355 V CA -0.461 61.422 62.300 -0.694 0.000 0.880 355 V CB 1.274 32.130 31.823 -1.611 0.000 0.991 355 V HN 0.629 nan 8.190 nan 0.000 0.460 356 K N 5.534 125.851 120.400 -0.138 0.000 2.264 356 K HA 0.434 4.753 4.320 -0.000 0.000 0.277 356 K C 0.087 176.765 176.600 0.130 0.000 1.067 356 K CA -0.176 56.158 56.287 0.079 0.000 0.900 356 K CB 1.464 34.128 32.500 0.273 0.000 1.124 356 K HN 0.904 nan 8.250 nan 0.000 0.469 357 T N -1.454 113.078 114.554 -0.037 0.000 2.883 357 T HA 0.307 4.657 4.350 -0.000 0.000 0.284 357 T C 1.001 175.412 174.700 -0.482 0.000 1.041 357 T CA -0.797 61.104 62.100 -0.332 0.000 1.007 357 T CB 1.357 70.080 68.868 -0.243 0.000 1.220 357 T HN 0.423 nan 8.240 nan 0.000 0.552 358 E N -0.431 119.281 120.200 -0.812 0.000 2.208 358 E HA 0.053 4.402 4.350 -0.000 0.000 0.193 358 E C 0.930 177.129 176.600 -0.669 0.000 0.988 358 E CA 1.059 56.990 56.400 -0.780 0.000 0.828 358 E CB -0.187 28.906 29.700 -1.012 0.000 0.763 358 E HN 0.611 nan 8.360 nan 0.000 0.478 359 F N 0.058 119.904 119.950 -0.174 0.000 2.399 359 F HA 0.214 4.740 4.527 -0.000 0.000 0.282 359 F C 1.070 176.824 175.800 -0.077 0.000 1.027 359 F CA 0.110 58.047 58.000 -0.105 0.000 1.333 359 F CB 0.033 38.973 39.000 -0.100 0.000 1.132 359 F HN -0.210 nan 8.300 nan 0.000 0.590 360 N N -1.226 117.525 118.700 0.086 0.000 2.545 360 N HA 0.238 4.978 4.740 -0.000 0.000 0.289 360 N C -1.817 173.684 175.510 -0.016 0.000 1.279 360 N CA -0.667 52.402 53.050 0.031 0.000 0.824 360 N CB 1.498 40.001 38.487 0.027 0.000 1.395 360 N HN -0.154 nan 8.380 nan 0.000 0.526 361 D N 0.784 121.177 120.400 -0.012 0.000 2.469 361 D HA 0.352 4.992 4.640 -0.000 0.000 0.251 361 D C -1.186 175.087 176.300 -0.046 0.000 1.173 361 D CA -0.230 53.753 54.000 -0.027 0.000 0.882 361 D CB 0.809 41.615 40.800 0.010 0.000 1.129 361 D HN 0.383 nan 8.370 nan 0.000 0.549 362 R N 2.351 122.791 120.500 -0.099 0.000 2.803 362 R HA 0.587 4.927 4.340 -0.000 0.000 0.276 362 R C -0.555 175.656 176.300 -0.147 0.000 0.978 362 R CA -0.914 55.117 56.100 -0.115 0.000 0.939 362 R CB 1.973 32.216 30.300 -0.095 0.000 1.179 362 R HN 0.256 nan 8.270 nan 0.000 0.472 363 L N 2.597 123.648 121.223 -0.286 0.000 2.322 363 L HA 0.577 4.916 4.340 -0.000 0.000 0.269 363 L C -0.051 176.612 176.870 -0.346 0.000 1.012 363 L CA -0.658 53.985 54.840 -0.328 0.000 0.815 363 L CB 1.469 43.230 42.059 -0.498 0.000 1.295 363 L HN 0.611 nan 8.230 nan 0.000 0.438 364 I N 2.074 122.534 120.570 -0.184 0.000 2.437 364 I HA 0.226 4.396 4.170 -0.000 0.000 0.279 364 I C -0.725 175.257 176.117 -0.226 0.000 1.028 364 I CA -0.446 60.768 61.300 -0.144 0.000 1.142 364 I CB 1.350 39.349 38.000 -0.000 0.000 1.266 364 I HN 0.337 nan 8.210 nan 0.000 0.461 365 F N 8.135 127.893 119.950 -0.320 0.000 2.410 365 F HA 0.571 5.098 4.527 -0.000 0.000 0.348 365 F C -0.605 175.042 175.800 -0.256 0.000 1.106 365 F CA -0.343 57.509 58.000 -0.246 0.000 1.163 365 F CB 1.021 40.015 39.000 -0.009 0.000 1.129 365 F HN 0.051 nan 8.300 nan 0.000 0.516 366 V N 6.386 125.610 119.914 -1.149 0.000 2.443 366 V HA 0.196 4.316 4.120 -0.000 0.000 0.293 366 V C -0.256 175.274 176.094 -0.941 0.000 1.021 366 V CA -1.020 60.747 62.300 -0.889 0.000 0.848 366 V CB 1.315 32.731 31.823 -0.678 0.000 0.998 366 V HN 0.808 nan 8.190 nan 0.000 0.424 367 E N 2.524 122.309 120.200 -0.690 0.000 2.384 367 E HA 0.149 4.499 4.350 -0.000 0.000 0.266 367 E C 0.472 177.012 176.600 -0.100 0.000 1.012 367 E CA -0.006 56.217 56.400 -0.296 0.000 0.901 367 E CB 0.937 30.649 29.700 0.021 0.000 0.967 367 E HN 0.681 nan 8.360 nan 0.000 0.435 368 S N 2.563 118.258 115.700 -0.009 0.000 2.540 368 S HA 0.250 4.720 4.470 -0.000 0.000 0.218 368 S C 0.602 175.221 174.600 0.032 0.000 0.977 368 S CA 0.132 58.353 58.200 0.035 0.000 0.918 368 S CB 0.500 63.732 63.200 0.053 0.000 0.806 368 S HN 0.929 nan 8.310 nan 0.000 0.496 369 G N 2.129 110.952 108.800 0.039 0.000 2.525 369 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 369 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 369 G C -0.272 174.645 174.900 0.027 0.000 1.238 369 G CA 0.019 45.140 45.100 0.036 0.000 0.926 369 G HN 0.342 nan 8.290 nan 0.000 0.574 370 D N -0.769 119.643 120.400 0.019 0.000 2.708 370 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 370 D C 1.321 177.627 176.300 0.010 0.000 1.146 370 D CA 1.877 55.885 54.000 0.012 0.000 0.662 370 D CB -0.504 40.301 40.800 0.009 0.000 1.059 370 D HN 0.770 nan 8.370 nan 0.000 0.428 371 K N -0.464 119.941 120.400 0.008 0.000 2.007 371 K HA 0.013 4.332 4.320 -0.000 0.000 0.206 371 K C -0.845 175.753 176.600 -0.004 0.000 1.047 371 K CA 0.753 57.039 56.287 -0.002 0.000 0.937 371 K CB -0.197 32.296 32.500 -0.012 0.000 0.718 371 K HN 0.339 nan 8.250 nan 0.000 0.438 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.100 63.100 0.000 0.000 0.800 372 P CB 0.000 31.701 31.700 0.001 0.000 0.726