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 2x54_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 -0.080 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 1.960 123.075 121.223 -0.180 0.000 2.334 2 L HA 0.608 4.949 4.340 0.002 0.000 0.276 2 L C -0.052 176.654 176.870 -0.274 0.000 1.014 2 L CA 0.145 54.780 54.840 -0.342 0.000 0.815 2 L CB 1.574 43.250 42.059 -0.638 0.000 1.268 2 L HN 0.565 nan 8.230 nan 0.000 0.428 3 E N 2.065 122.112 120.200 -0.255 0.000 2.283 3 E HA 0.627 4.978 4.350 0.002 0.000 0.278 3 E C -0.774 175.725 176.600 -0.168 0.000 1.027 3 E CA -0.311 55.985 56.400 -0.173 0.000 0.843 3 E CB 1.703 31.327 29.700 -0.126 0.000 1.062 3 E HN 0.574 nan 8.360 nan 0.000 0.401 4 A N 3.734 126.479 122.820 -0.125 0.000 2.371 4 A HA 0.514 4.835 4.320 0.002 0.000 0.311 4 A C -0.612 176.912 177.584 -0.101 0.000 1.068 4 A CA -0.879 51.100 52.037 -0.097 0.000 0.744 4 A CB 0.868 19.814 19.000 -0.089 0.000 1.239 4 A HN 0.436 nan 8.150 nan 0.000 0.435 5 N N 1.340 119.982 118.700 -0.097 0.000 2.469 5 N HA 0.421 5.162 4.740 0.002 0.000 0.253 5 N C -0.999 174.307 175.510 -0.340 0.000 0.970 5 N CA -0.157 52.748 53.050 -0.243 0.000 0.940 5 N CB 1.726 40.090 38.487 -0.205 0.000 1.128 5 N HN 0.323 nan 8.380 nan 0.000 0.503 6 V N 4.083 123.786 119.914 -0.352 0.000 2.364 6 V HA 0.369 4.490 4.120 0.002 0.000 0.272 6 V C -0.524 175.376 176.094 -0.324 0.000 1.036 6 V CA -0.467 61.693 62.300 -0.233 0.000 0.880 6 V CB -0.433 31.322 31.823 -0.113 0.000 0.991 6 V HN 0.437 nan 8.190 nan 0.000 0.460 7 Y N 1.430 121.713 120.300 -0.028 0.000 2.549 7 Y HA 0.456 5.007 4.550 0.002 0.000 0.339 7 Y C 0.575 176.431 175.900 -0.073 0.000 1.053 7 Y CA -1.046 57.051 58.100 -0.004 0.000 1.105 7 Y CB 1.094 39.595 38.460 0.068 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.974 121.471 120.400 0.160 0.000 2.344 8 D HA -0.066 4.575 4.640 0.002 0.000 0.244 8 D C -0.128 176.189 176.300 0.028 0.000 1.134 8 D CA -0.127 53.919 54.000 0.077 0.000 0.930 8 D CB 0.681 41.539 40.800 0.097 0.000 1.175 8 D HN 0.611 nan 8.370 nan 0.000 0.437 9 N N 1.519 120.220 118.700 0.002 0.000 2.131 9 N HA -0.173 4.568 4.740 0.002 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 -0.006 0.000 0.818 9 N CB 0.180 38.686 38.487 0.031 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 4.609 4.527 0.002 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 -1.517 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 3.858 122.813 118.700 0.426 0.000 2.434 11 N HA 0.044 4.785 4.740 0.002 0.000 0.268 11 N C -1.774 173.939 175.510 0.338 0.000 1.256 11 N CA -1.432 51.803 53.050 0.309 0.000 0.914 11 N CB 0.893 39.529 38.487 0.250 0.000 1.088 11 N HN 0.030 nan 8.380 nan 0.000 0.478 12 P HA 0.031 nan 4.420 nan 0.000 0.233 12 P C 0.166 177.531 177.300 0.109 0.000 1.167 12 P CA 0.590 63.770 63.100 0.133 0.000 0.770 12 P CB 0.308 32.037 31.700 0.048 0.000 0.837 13 N N -1.607 117.166 118.700 0.121 0.000 2.459 13 N HA -0.127 4.614 4.740 0.002 0.000 0.181 13 N C 1.246 176.825 175.510 0.114 0.000 1.046 13 N CA 0.854 53.960 53.050 0.093 0.000 0.904 13 N CB -0.512 38.027 38.487 0.087 0.000 0.964 13 N HN 0.309 nan 8.380 nan 0.000 0.444 14 Y N -0.916 119.379 120.300 -0.007 0.000 2.569 14 Y HA 0.125 4.676 4.550 0.002 0.000 0.278 14 Y C 1.346 177.134 175.900 -0.188 0.000 1.130 14 Y CA 0.380 58.401 58.100 -0.133 0.000 1.280 14 Y CB -0.223 38.098 38.460 -0.231 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.056 120.458 120.300 0.171 0.000 2.509 15 Y HA -0.062 4.489 4.550 0.002 0.000 0.293 15 Y C 1.035 176.927 175.900 -0.014 0.000 1.133 15 Y CA 1.086 59.233 58.100 0.079 0.000 1.283 15 Y CB -0.336 38.207 38.460 0.139 0.000 1.001 15 Y HN 0.112 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 4.943 4.740 0.002 0.000 0.302 16 N C -1.275 174.226 175.510 -0.015 0.000 1.332 16 N CA 0.144 53.196 53.050 0.002 0.000 1.129 16 N CB -0.644 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 -0.066 120.488 120.570 -0.026 0.000 2.478 17 I HA 0.159 4.330 4.170 0.002 0.000 0.287 17 I C -0.115 176.000 176.117 -0.003 0.000 1.042 17 I CA -0.625 60.646 61.300 -0.047 0.000 1.067 17 I CB 1.980 39.903 38.000 -0.129 0.000 1.233 17 I HN -0.006 nan 8.210 nan 0.000 0.431 18 S N 4.044 119.755 115.700 0.018 0.000 3.983 18 S HA 0.035 4.506 4.470 0.002 0.000 0.194 18 S C 0.681 175.309 174.600 0.046 0.000 1.464 18 S CA -0.374 57.857 58.200 0.051 0.000 1.021 18 S CB -0.594 62.634 63.200 0.047 0.000 1.424 18 S HN 0.725 nan 8.310 nan 0.000 0.473 19 D N 0.126 120.555 120.400 0.048 0.000 2.433 19 D HA -0.005 4.636 4.640 0.002 0.000 0.211 19 D C 0.190 176.530 176.300 0.066 0.000 1.114 19 D CA -0.533 53.484 54.000 0.029 0.000 0.837 19 D CB -0.145 40.646 40.800 -0.016 0.000 0.984 19 D HN 0.417 nan 8.370 nan 0.000 0.505 20 F N 2.483 122.420 119.950 -0.021 0.000 2.541 20 F HA 0.265 4.793 4.527 0.002 0.000 0.378 20 F C 0.331 176.129 175.800 -0.003 0.000 1.068 20 F CA -0.449 57.547 58.000 -0.008 0.000 1.199 20 F CB 1.087 40.090 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 4.773 4.470 0.002 0.000 0.283 21 S C 0.207 174.340 174.600 -0.779 0.000 1.163 21 S CA -0.941 56.958 58.200 -0.502 0.000 1.054 21 S CB -0.235 62.779 63.200 -0.310 0.000 0.967 21 S HN 0.618 nan 8.310 nan 0.000 0.499 22 M N 5.985 125.336 119.600 -0.415 0.000 2.240 22 M HA 0.210 4.691 4.480 0.002 0.000 0.333 22 M C -1.364 174.855 176.300 -0.135 0.000 1.110 22 M CA -1.846 53.335 55.300 -0.197 0.000 1.173 22 M CB 0.084 32.697 32.600 0.022 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 1.218 64.298 63.100 -0.034 0.000 0.808 23 P CB -0.144 31.563 31.700 0.011 0.000 0.779 24 N N -1.072 117.621 118.700 -0.012 0.000 2.270 24 N HA -0.064 4.677 4.740 0.002 0.000 0.181 24 N C 1.490 176.988 175.510 -0.020 0.000 1.016 24 N CA 2.105 55.150 53.050 -0.009 0.000 0.870 24 N CB -0.580 37.909 38.487 0.003 0.000 0.979 24 N HN 0.261 nan 8.380 nan 0.000 0.431 25 G N 0.410 109.189 108.800 -0.035 0.000 3.288 25 G HA2 -0.211 3.750 3.960 0.002 0.000 0.195 25 G HA3 -0.211 3.750 3.960 0.002 0.000 0.195 25 G C -0.042 174.833 174.900 -0.042 0.000 1.093 25 G CA 0.134 45.209 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 4.842 4.320 0.002 0.000 0.262 26 K C -0.159 176.437 176.600 -0.006 0.000 0.992 26 K CA 0.057 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 2.503 122.909 120.400 0.010 0.000 2.183 27 K HA 0.254 4.575 4.320 0.002 0.000 0.274 27 K C -0.465 176.186 176.600 0.084 0.000 1.009 27 K CA -0.474 55.831 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 4.653 4.350 0.002 0.000 0.265 28 E C -0.535 176.185 176.600 0.200 0.000 0.932 28 E CA -0.889 55.625 56.400 0.190 0.000 0.795 28 E CB 2.010 31.845 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 0.147 4.468 4.320 0.002 0.000 0.270 29 K C 0.119 176.783 176.600 0.106 0.000 1.003 29 K CA 0.006 56.379 56.287 0.142 0.000 0.957 29 K CB 0.489 33.105 32.500 0.193 0.000 0.939 29 K HN 0.153 nan 8.250 nan 0.000 0.482 30 R N 1.100 121.672 120.500 0.120 0.000 2.480 30 R HA -0.025 4.316 4.340 0.002 0.000 0.303 30 R C 0.669 177.014 176.300 0.075 0.000 0.985 30 R CA -0.067 56.084 56.100 0.086 0.000 1.051 30 R CB 0.114 30.459 30.300 0.075 0.000 0.935 30 R HN 0.706 nan 8.270 nan 0.000 0.410 31 G N 3.030 111.679 108.800 -0.252 0.000 2.569 31 G HA2 0.194 4.155 3.960 0.002 0.000 0.249 31 G HA3 0.194 4.155 3.960 0.002 0.000 0.249 31 G C 0.110 174.872 174.900 -0.230 0.000 1.216 31 G CA -0.787 44.063 45.100 -0.416 0.000 0.845 31 G HN 0.416 nan 8.290 nan 0.000 0.568 32 L N 2.226 123.149 121.223 -0.500 0.000 2.483 32 L HA 0.168 4.509 4.340 0.002 0.000 0.276 32 L C -1.133 175.600 176.870 -0.228 0.000 1.213 32 L CA -1.223 53.261 54.840 -0.593 0.000 0.843 32 L CB 0.504 42.048 42.059 -0.859 0.000 1.107 32 L HN 0.420 nan 8.230 nan 0.000 0.487 33 P HA 0.222 nan 4.420 nan 0.000 0.279 33 P C -0.757 176.701 177.300 0.264 0.000 1.282 33 P CA -0.548 62.660 63.100 0.181 0.000 0.788 33 P CB 0.645 32.532 31.700 0.311 0.000 1.139 34 I N -3.236 117.478 120.570 0.240 0.000 2.581 34 I HA 0.434 4.605 4.170 0.002 0.000 0.288 34 I C -2.479 173.736 176.117 0.164 0.000 1.047 34 I CA -2.887 58.539 61.300 0.211 0.000 1.374 34 I CB -0.898 37.164 38.000 0.104 0.000 1.423 34 I HN 0.069 nan 8.210 nan 0.000 0.549 35 P HA 0.084 nan 4.420 nan 0.000 0.267 35 P C -0.069 177.135 177.300 -0.160 0.000 1.205 35 P CA -0.320 62.519 63.100 -0.435 0.000 0.765 35 P CB 0.492 31.839 31.700 -0.588 0.000 0.828 36 K N 2.598 122.934 120.400 -0.107 0.000 2.209 36 K HA 0.111 4.432 4.320 0.002 0.000 0.204 36 K C 0.382 176.945 176.600 -0.062 0.000 1.048 36 K CA 0.765 57.026 56.287 -0.042 0.000 0.940 36 K CB 0.065 32.559 32.500 -0.009 0.000 0.729 36 K HN 0.399 nan 8.250 nan 0.000 0.451 37 A N 1.232 123.989 122.820 -0.105 0.000 2.540 37 A HA 0.506 4.827 4.320 0.002 0.000 0.297 37 A C -1.663 175.848 177.584 -0.122 0.000 1.056 37 A CA -1.013 50.970 52.037 -0.091 0.000 0.700 37 A CB 1.528 20.488 19.000 -0.066 0.000 1.280 37 A HN 0.226 nan 8.150 nan 0.000 0.398 38 R N 1.231 121.672 120.500 -0.098 0.000 2.229 38 R HA 0.655 4.996 4.340 0.002 0.000 0.328 38 R C -0.161 176.093 176.300 -0.078 0.000 1.009 38 R CA 0.274 56.315 56.100 -0.098 0.000 0.864 38 R CB -0.086 30.167 30.300 -0.079 0.000 1.085 38 R HN 1.394 nan 8.270 nan 0.000 0.453 39 C N 2.822 122.073 119.300 -0.082 0.000 3.157 39 C HA 0.755 5.216 4.460 0.002 0.000 0.368 39 C C -1.386 173.559 174.990 -0.076 0.000 1.623 39 C CA -0.834 58.143 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 1.145 120.904 119.800 -0.069 0.000 2.323 40 Q HA 0.562 4.903 4.340 0.002 0.000 0.271 40 Q C -1.034 174.920 176.000 -0.077 0.000 1.048 40 Q CA -0.428 55.326 55.803 -0.081 0.000 0.792 40 Q CB 1.477 30.176 28.738 -0.065 0.000 1.280 40 Q HN 1.181 nan 8.270 nan 0.000 0.441 41 V N 4.403 124.246 119.914 -0.118 0.000 2.432 41 V HA 0.527 4.648 4.120 0.002 0.000 0.271 41 V C -0.542 175.552 176.094 -0.000 0.000 1.046 41 V CA -0.363 61.871 62.300 -0.109 0.000 0.945 41 V CB 0.068 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 3.152 123.773 120.570 0.086 0.000 2.740 42 I HA 0.570 4.741 4.170 0.002 0.000 0.303 42 I C 0.240 176.440 176.117 0.140 0.000 1.044 42 I CA -0.764 60.617 61.300 0.135 0.000 1.064 42 I CB 1.655 39.679 38.000 0.040 0.000 1.249 42 I HN 0.762 nan 8.210 nan 0.000 0.433 43 N N 2.835 121.560 118.700 0.043 0.000 2.642 43 N HA -0.242 4.499 4.740 0.002 0.000 0.269 43 N C -1.600 173.923 175.510 0.022 0.000 1.073 43 N CA 0.910 53.941 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 -0.600 119.659 120.300 -0.069 0.000 2.549 44 Y HA 0.744 5.295 4.550 0.002 0.000 0.339 44 Y C -0.139 175.712 175.900 -0.081 0.000 1.053 44 Y CA -1.256 56.801 58.100 -0.073 0.000 1.105 44 Y CB 1.265 39.677 38.460 -0.080 0.000 1.258 44 Y HN 0.164 nan 8.280 nan 0.000 0.478 45 E N 3.339 123.590 120.200 0.084 0.000 2.460 45 E HA 0.385 4.736 4.350 0.002 0.000 0.249 45 E C -2.181 174.388 176.600 -0.051 0.000 0.962 45 E CA -0.431 55.938 56.400 -0.053 0.000 0.787 45 E CB 0.779 30.457 29.700 -0.037 0.000 1.341 45 E HN 0.865 nan 8.360 nan 0.000 0.407 46 L N 4.280 125.477 121.223 -0.042 0.000 2.298 46 L HA 0.511 4.852 4.340 0.002 0.000 0.284 46 L C -0.782 176.068 176.870 -0.034 0.000 1.013 46 L CA -0.859 54.007 54.840 0.044 0.000 0.824 46 L CB 0.888 43.082 42.059 0.225 0.000 1.221 46 L HN 0.447 nan 8.230 nan 0.000 0.418 47 W N 2.203 123.687 121.300 0.307 0.000 2.351 47 W HA 0.277 4.938 4.660 0.002 0.000 0.311 47 W C 1.334 178.044 176.519 0.318 0.000 1.168 47 W CA -0.303 57.213 57.345 0.285 0.000 1.200 47 W CB 1.251 30.867 29.460 0.260 0.000 1.221 47 W HN 0.582 nan 8.180 nan 0.000 0.519 48 E N 0.512 120.957 120.200 0.407 0.000 2.051 48 E HA -0.224 4.127 4.350 0.002 0.000 0.192 48 E C 1.853 178.583 176.600 0.217 0.000 0.991 48 E CA 2.379 58.916 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 -5.068 109.661 114.554 0.291 0.000 2.964 49 T HA 0.279 4.630 4.350 0.002 0.000 0.249 49 T C 1.242 176.219 174.700 0.462 0.000 1.000 49 T CA 0.376 62.655 62.100 0.299 0.000 0.992 49 T CB 0.861 69.850 68.868 0.203 0.000 1.087 49 T HN 0.281 nan 8.240 nan 0.000 0.489 50 G N 1.303 110.327 108.800 0.372 0.000 2.248 50 G HA2 -0.315 3.646 3.960 0.002 0.000 0.263 50 G HA3 -0.315 3.646 3.960 0.002 0.000 0.263 50 G C 0.122 174.956 174.900 -0.111 0.000 1.082 50 G CA 0.370 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 -0.656 119.535 120.300 -0.182 0.000 2.263 51 Y HA 0.324 4.875 4.550 0.002 0.000 0.292 51 Y C 2.214 177.867 175.900 -0.412 0.000 1.130 51 Y CA 2.362 60.295 58.100 -0.279 0.000 1.179 51 Y CB 0.019 38.400 38.460 -0.132 0.000 0.998 51 Y HN 0.371 nan 8.280 nan 0.000 0.532 52 L N -2.331 118.523 121.223 -0.615 0.000 2.641 52 L HA 0.305 4.646 4.340 0.002 0.000 0.207 52 L C -0.838 175.490 176.870 -0.902 0.000 1.049 52 L CA 0.123 54.436 54.840 -0.877 0.000 0.866 52 L CB 0.049 41.565 42.059 -0.904 0.000 1.264 52 L HN -0.051 nan 8.230 nan 0.000 0.483 53 Y N -0.392 119.447 120.300 -0.767 0.000 2.528 53 Y HA 0.537 5.088 4.550 0.002 0.000 0.335 53 Y C 0.375 175.983 175.900 -0.487 0.000 1.093 53 Y CA -1.046 56.668 58.100 -0.643 0.000 1.134 53 Y CB 1.120 39.151 38.460 -0.715 0.000 1.253 53 Y HN -0.040 nan 8.280 nan 0.000 0.478 54 T N -1.461 113.091 114.554 -0.004 0.000 2.875 54 T HA 0.498 4.849 4.350 0.002 0.000 0.284 54 T C 0.006 174.852 174.700 0.244 0.000 0.995 54 T CA -0.983 61.175 62.100 0.098 0.000 1.060 54 T CB 1.052 69.954 68.868 0.057 0.000 0.967 54 T HN 0.535 nan 8.240 nan 0.000 0.476 55 S N 2.052 117.914 115.700 0.270 0.000 2.593 55 S HA 0.576 5.047 4.470 0.002 0.000 0.269 55 S C 0.378 174.989 174.600 0.019 0.000 1.334 55 S CA -0.806 57.498 58.200 0.173 0.000 1.015 55 S CB 0.556 63.658 63.200 -0.164 0.000 0.912 55 S HN 1.127 nan 8.310 nan 0.000 0.541 56 S N -0.267 115.433 115.700 0.001 0.000 2.536 56 S HA 0.832 5.303 4.470 0.002 0.000 0.271 56 S C -1.044 173.557 174.600 0.002 0.000 1.134 56 S CA -0.731 57.466 58.200 -0.004 0.000 0.897 56 S CB 1.691 64.910 63.200 0.032 0.000 1.094 56 S HN 1.172 nan 8.310 nan 0.000 0.473 57 A N 1.763 124.582 122.820 -0.003 0.000 2.577 57 A HA 0.740 5.061 4.320 0.002 0.000 0.297 57 A C -0.582 177.011 177.584 0.015 0.000 1.060 57 A CA -0.801 51.254 52.037 0.029 0.000 0.697 57 A CB 1.360 20.359 19.000 -0.002 0.000 1.281 57 A HN 0.868 nan 8.150 nan 0.000 0.402 58 T N 2.762 117.334 114.554 0.030 0.000 2.738 58 T HA 0.540 4.891 4.350 0.002 0.000 0.298 58 T C -0.185 174.518 174.700 0.006 0.000 0.962 58 T CA 0.089 62.198 62.100 0.014 0.000 0.972 58 T CB -0.186 68.692 68.868 0.017 0.000 0.928 58 T HN 0.424 nan 8.240 nan 0.000 0.474 59 L N 2.822 124.040 121.223 -0.008 0.000 2.334 59 L HA 0.378 4.719 4.340 0.002 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 -1.058 113.481 114.554 -0.025 0.000 2.746 60 T HA -0.093 4.258 4.350 0.002 0.000 0.267 60 T C 0.815 175.501 174.700 -0.023 0.000 1.039 60 T CA 0.610 62.696 62.100 -0.023 0.000 1.142 60 T CB -0.050 68.802 68.868 -0.027 0.000 0.866 60 T HN 0.231 nan 8.240 nan 0.000 0.444 61 V N 2.932 122.829 119.914 -0.029 0.000 2.834 61 V HA 0.437 4.558 4.120 0.002 0.000 0.301 61 V C 0.572 176.653 176.094 -0.022 0.000 1.066 61 V CA -0.461 61.822 62.300 -0.027 0.000 1.052 61 V CB 1.313 33.114 31.823 -0.036 0.000 1.021 61 V HN 0.727 nan 8.190 nan 0.000 0.480 62 S N 6.193 121.882 115.700 -0.018 0.000 3.900 62 S HA 0.256 4.727 4.470 0.002 0.000 0.248 62 S C -0.210 174.382 174.600 -0.014 0.000 1.310 62 S CA -0.273 57.919 58.200 -0.014 0.000 0.915 62 S CB -0.326 62.868 63.200 -0.011 0.000 1.588 62 S HN 1.247 nan 8.310 nan 0.000 0.472 63 V N 0.878 120.783 119.914 -0.015 0.000 2.963 63 V HA 0.510 4.631 4.120 0.002 0.000 0.306 63 V C -0.004 176.085 176.094 -0.008 0.000 1.077 63 V CA -0.693 61.599 62.300 -0.013 0.000 1.124 63 V CB 0.369 32.184 31.823 -0.013 0.000 0.987 63 V HN 0.894 nan 8.190 nan 0.000 0.487 64 E N 2.186 122.382 120.200 -0.006 0.000 2.359 64 E HA 0.659 5.010 4.350 0.002 0.000 0.266 64 E C -1.096 175.502 176.600 -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 1.739 121.652 119.914 -0.002 0.000 2.557 65 V HA 0.254 4.375 4.120 0.002 0.000 0.301 65 V C 1.314 177.406 176.094 -0.004 0.000 1.026 65 V CA 1.784 64.083 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 1.076 nan 8.190 nan 0.000 0.484 66 G N 3.839 112.635 108.800 -0.007 0.000 2.339 66 G HA2 -0.172 3.789 3.960 0.002 0.000 0.209 66 G HA3 -0.172 3.789 3.960 0.002 0.000 0.209 66 G C -0.075 174.808 174.900 -0.027 0.000 1.015 66 G CA -0.111 44.981 45.100 -0.014 0.000 0.635 66 G HN 0.663 nan 8.290 nan 0.000 0.499 67 D N 1.877 122.265 120.400 -0.021 0.000 2.449 67 D HA 0.390 5.031 4.640 0.002 0.000 0.236 67 D C 0.885 177.158 176.300 -0.046 0.000 1.149 67 D CA 0.281 54.261 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 1.740 122.243 120.570 -0.112 0.000 2.331 68 I HA 0.175 4.346 4.170 0.002 0.000 0.292 68 I C 0.071 176.229 176.117 0.068 0.000 0.998 68 I CA -0.739 60.496 61.300 -0.109 0.000 1.267 68 I CB 0.980 38.626 38.000 -0.590 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.649 126.646 119.914 0.138 0.000 2.347 69 V HA 0.296 4.417 4.120 0.002 0.000 0.280 69 V C 0.224 176.445 176.094 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 33.407 31.823 0.139 0.000 0.990 69 V HN 0.737 nan 8.190 nan 0.000 0.444 70 Q N 4.938 124.858 119.800 0.201 0.000 2.398 70 Q HA 0.502 4.843 4.340 0.002 0.000 0.251 70 Q C -1.091 174.973 176.000 0.106 0.000 0.999 70 Q CA -0.585 55.329 55.803 0.185 0.000 0.874 70 Q CB 1.061 29.985 28.738 0.310 0.000 1.215 70 Q HN 0.724 nan 8.270 nan 0.000 0.470 71 I N 5.039 125.672 120.570 0.106 0.000 2.352 71 I HA 0.171 4.342 4.170 0.002 0.000 0.290 71 I C -0.366 175.745 176.117 -0.011 0.000 1.036 71 I CA -0.123 61.176 61.300 -0.001 0.000 1.336 71 I CB 0.815 38.819 38.000 0.007 0.000 1.407 71 I HN 0.476 nan 8.210 nan 0.000 0.497 72 L N 6.714 127.851 121.223 -0.142 0.000 2.325 72 L HA 0.556 4.897 4.340 0.002 0.000 0.279 72 L C -0.875 175.834 176.870 -0.267 0.000 1.054 72 L CA -0.422 54.375 54.840 -0.072 0.000 0.804 72 L CB 0.733 42.768 42.059 -0.041 0.000 1.200 72 L HN 0.368 nan 8.230 nan 0.000 0.436 73 F N 1.805 121.752 119.950 -0.005 0.000 2.529 73 F HA 0.384 4.912 4.527 0.002 0.000 0.320 73 F C -1.699 174.102 175.800 0.002 0.000 1.118 73 F CA -1.612 56.386 58.000 -0.003 0.000 0.915 73 F CB 1.728 40.729 39.000 0.001 0.000 1.161 73 F HN 0.342 nan 8.300 nan 0.000 0.445 74 P HA 0.038 nan 4.420 nan 0.000 0.246 74 P C -1.021 176.334 177.300 0.092 0.000 1.686 74 P CA 0.320 63.476 63.100 0.094 0.000 0.867 74 P CB -0.293 31.441 31.700 0.057 0.000 1.733 75 E N -0.729 119.536 120.200 0.109 0.000 2.393 75 E HA 0.535 4.886 4.350 0.002 0.000 0.273 75 E C -0.977 175.647 176.600 0.039 0.000 0.918 75 E CA -1.341 55.094 56.400 0.059 0.000 0.773 75 E CB 2.257 31.981 29.700 0.039 0.000 1.275 75 E HN -0.133 nan 8.360 nan 0.000 0.451 76 V N -0.965 118.955 119.914 0.011 0.000 2.555 76 V HA 0.633 4.754 4.120 0.002 0.000 0.302 76 V C -0.435 175.644 176.094 -0.026 0.000 1.038 76 V CA -0.941 61.363 62.300 0.006 0.000 0.887 76 V CB 1.471 33.305 31.823 0.018 0.000 0.991 76 V HN 0.545 nan 8.190 nan 0.000 0.434 77 V N 6.125 126.028 119.914 -0.019 0.000 2.347 77 V HA 0.478 4.599 4.120 0.002 0.000 0.280 77 V C -2.215 173.879 176.094 0.000 0.000 1.021 77 V CA -1.471 60.808 62.300 -0.036 0.000 0.847 77 V CB 1.852 33.649 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 -0.845 176.482 177.300 0.044 0.000 1.326 78 P CA -0.372 62.739 63.100 0.018 0.000 0.787 78 P CB 1.030 32.736 31.700 0.010 0.000 0.903 79 I N -0.744 119.861 120.570 0.060 0.000 2.377 79 I HA 0.523 4.694 4.170 0.002 0.000 0.293 79 I C -0.068 176.105 176.117 0.092 0.000 0.987 79 I CA -0.921 60.440 61.300 0.101 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 5.110 125.407 120.200 0.161 0.000 1.996 80 E HA 0.098 4.449 4.350 0.002 0.000 0.280 80 E C 0.582 177.371 176.600 0.313 0.000 1.092 80 E CA -0.066 56.454 56.400 0.201 0.000 0.862 80 E CB 0.730 30.598 29.700 0.279 0.000 1.066 80 E HN 0.870 nan 8.360 nan 0.000 0.396 81 E N 3.062 123.334 120.200 0.119 0.000 2.250 81 E HA 0.110 4.461 4.350 0.002 0.000 0.192 81 E C 0.228 176.840 176.600 0.020 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 4.664 4.320 0.002 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 0.838 121.377 121.223 -1.141 0.000 2.034 83 L HA -0.206 4.135 4.340 0.002 0.000 0.217 83 L C 1.571 178.176 176.870 -0.441 0.000 1.077 83 L CA 3.300 57.550 54.840 -0.985 0.000 0.769 83 L CB -0.855 40.832 42.059 -0.620 0.000 0.890 83 L HN 0.940 nan 8.230 nan 0.000 0.435 84 G N -1.433 107.178 108.800 -0.314 0.000 2.784 84 G HA2 -0.032 3.929 3.960 0.002 0.000 0.208 84 G HA3 -0.032 3.929 3.960 0.002 0.000 0.208 84 G C 0.778 175.597 174.900 -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 1.350 121.647 120.400 -0.172 0.000 2.339 85 K HA 0.317 4.638 4.320 0.002 0.000 0.286 85 K C -0.625 175.917 176.600 -0.096 0.000 1.050 85 K CA 0.130 56.337 56.287 -0.133 0.000 0.956 85 K CB 0.598 33.002 32.500 -0.159 0.000 0.990 85 K HN 0.014 nan 8.250 nan 0.000 0.475 86 K N 3.299 123.659 120.400 -0.066 0.000 2.316 86 K HA 0.271 4.592 4.320 0.002 0.000 0.251 86 K C -1.040 175.528 176.600 -0.055 0.000 0.934 86 K CA -0.839 55.426 56.287 -0.037 0.000 0.802 86 K CB 1.812 34.306 32.500 -0.009 0.000 1.171 86 K HN 0.542 nan 8.250 nan 0.000 0.426 87 K N 1.356 121.723 120.400 -0.055 0.000 2.378 87 K HA 0.358 4.679 4.320 0.002 0.000 0.252 87 K C -0.682 175.909 176.600 -0.014 0.000 0.931 87 K CA -1.071 55.181 56.287 -0.058 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 3.482 123.883 120.400 0.001 0.000 2.166 88 K HA 0.082 4.403 4.320 0.002 0.000 0.273 88 K C -0.614 176.014 176.600 0.047 0.000 1.095 88 K CA -0.228 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 4.593 4.340 0.002 0.000 0.289 89 L C -0.276 176.639 176.870 0.074 0.000 1.032 89 L CA -0.315 54.581 54.840 0.092 0.000 0.810 89 L CB 0.886 43.017 42.059 0.119 0.000 1.205 89 L HN 0.466 nan 8.230 nan 0.000 0.422 90 N N 4.075 122.827 118.700 0.087 0.000 2.513 90 N HA 0.076 4.817 4.740 0.002 0.000 0.268 90 N C -0.205 175.352 175.510 0.077 0.000 1.180 90 N CA -0.403 52.693 53.050 0.078 0.000 0.948 90 N CB 1.496 40.035 38.487 0.086 0.000 1.083 90 N HN 0.477 nan 8.380 nan 0.000 0.455 91 L N 2.634 123.898 121.223 0.069 0.000 2.477 91 L HA 0.100 4.441 4.340 0.002 0.000 0.272 91 L C -0.280 176.683 176.870 0.155 0.000 1.157 91 L CA 0.761 55.630 54.840 0.048 0.000 0.889 91 L CB -0.148 41.880 42.059 -0.052 0.000 1.158 91 L HN 0.402 nan 8.230 nan 0.000 0.473 92 D N 4.824 125.290 120.400 0.110 0.000 2.732 92 D HA 0.509 5.150 4.640 0.002 0.000 0.229 92 D C -0.934 175.427 176.300 0.103 0.000 1.152 92 D CA -0.152 53.938 54.000 0.151 0.000 0.854 92 D CB 1.894 42.744 40.800 0.082 0.000 1.590 92 D HN 0.476 nan 8.370 nan 0.000 0.468 93 M N 2.073 121.758 119.600 0.141 0.000 1.999 93 M HA 0.311 4.792 4.480 0.002 0.000 0.299 93 M C -1.208 174.988 176.300 -0.173 0.000 0.900 93 M CA -0.780 54.515 55.300 -0.009 0.000 0.904 93 M CB 1.812 34.559 32.600 0.246 0.000 1.477 93 M HN -0.023 nan 8.290 nan 0.000 0.403 94 V N 4.145 123.881 119.914 -0.298 0.000 2.370 94 V HA 0.479 4.600 4.120 0.002 0.000 0.279 94 V C -0.921 175.021 176.094 -0.254 0.000 1.029 94 V CA -0.311 61.884 62.300 -0.175 0.000 0.870 94 V CB 0.739 32.489 31.823 -0.122 0.000 0.984 94 V HN 0.604 nan 8.190 nan 0.000 0.451 95 Y N 3.798 124.219 120.300 0.203 0.000 2.605 95 Y HA 0.708 5.259 4.550 0.002 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 0.212 0.000 1.065 95 Y CB 1.999 40.555 38.460 0.160 0.000 1.288 95 Y HN 0.548 nan 8.280 nan 0.000 0.481 96 L N 1.423 122.829 121.223 0.305 0.000 2.317 96 L HA 0.731 5.072 4.340 0.002 0.000 0.281 96 L C -1.205 175.729 176.870 0.108 0.000 1.024 96 L CA -0.656 54.265 54.840 0.135 0.000 0.810 96 L CB 1.294 43.365 42.059 0.020 0.000 1.240 96 L HN 0.456 nan 8.230 nan 0.000 0.427 97 V N 4.731 124.680 119.914 0.058 0.000 2.439 97 V HA 0.142 4.263 4.120 0.002 0.000 0.271 97 V C 1.271 177.377 176.094 0.021 0.000 1.040 97 V CA 0.644 62.965 62.300 0.036 0.000 1.002 97 V CB 0.496 32.331 31.823 0.019 0.000 1.000 97 V HN 1.045 nan 8.190 nan 0.000 0.477 98 T N 0.530 115.097 114.554 0.022 0.000 3.010 98 T HA 0.144 4.495 4.350 0.002 0.000 0.252 98 T C 0.305 175.008 174.700 0.005 0.000 1.047 98 T CA 0.449 62.556 62.100 0.012 0.000 1.140 98 T CB 0.281 69.159 68.868 0.017 0.000 0.885 98 T HN 0.598 nan 8.240 nan 0.000 0.464 99 D N -0.451 119.952 120.400 0.006 0.000 2.836 99 D HA 0.466 5.107 4.640 0.002 0.000 0.215 99 D C -1.851 174.450 176.300 0.002 0.000 1.255 99 D CA -0.522 53.480 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 3.513 123.427 119.914 0.001 0.000 2.495 100 V HA 0.453 4.574 4.120 0.002 0.000 0.298 100 V C 0.030 176.124 176.094 -0.000 0.000 1.031 100 V CA -0.757 61.543 62.300 -0.000 0.000 0.871 100 V CB 1.580 33.402 31.823 -0.002 0.000 0.988 100 V HN 0.671 nan 8.190 nan 0.000 0.432 101 D N 3.126 123.527 120.400 0.000 0.000 2.511 101 D HA 0.193 4.834 4.640 0.002 0.000 0.276 101 D C 0.841 177.141 176.300 -0.000 0.000 1.220 101 D CA -0.518 53.482 54.000 0.001 0.000 1.077 101 D CB 0.809 41.610 40.800 0.002 0.000 1.126 101 D HN 0.400 nan 8.370 nan 0.000 0.583 102 E N -0.541 119.659 120.200 -0.000 0.000 2.077 102 E HA -0.115 4.236 4.350 0.002 0.000 0.193 102 E C 1.655 178.255 176.600 -0.001 0.000 0.989 102 E CA 1.791 58.191 56.400 -0.001 0.000 0.800 102 E CB -0.425 29.275 29.700 -0.001 0.000 0.746 102 E HN 0.496 nan 8.360 nan 0.000 0.452 103 S N 0.126 115.826 115.700 0.000 0.000 2.754 103 S HA 0.071 4.542 4.470 0.002 0.000 0.223 103 S C 0.467 175.067 174.600 0.000 0.000 0.951 103 S CA 0.263 58.463 58.200 0.001 0.000 0.954 103 S CB -0.517 62.684 63.200 0.002 0.000 0.780 103 S HN 0.315 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 4.522 4.740 0.002 0.000 0.251 104 N C -0.301 175.208 175.510 -0.001 0.000 1.123 104 N CA 0.963 54.012 53.050 -0.002 0.000 0.739 104 N CB -1.230 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 0.472 120.873 120.400 0.001 0.000 2.310 105 K HA 0.472 4.793 4.320 0.002 0.000 0.290 105 K C -0.435 176.166 176.600 0.001 0.000 1.077 105 K CA 0.115 56.404 56.287 0.004 0.000 0.922 105 K CB 0.339 32.843 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 0.272 4.593 4.320 0.002 0.000 0.298 106 A C -0.329 177.248 177.584 -0.011 0.000 1.185 106 A CA -0.506 51.527 52.037 -0.006 0.000 0.830 106 A CB 0.654 19.648 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 0.432 4.783 4.350 0.002 0.000 0.297 107 T C -0.114 174.585 174.700 -0.002 0.000 0.925 107 T CA 0.202 62.303 62.100 0.001 0.000 1.030 107 T CB -0.295 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 3.726 124.926 121.223 -0.038 0.000 2.282 108 L HA 0.512 4.853 4.340 0.002 0.000 0.288 108 L C 0.401 177.314 176.870 0.072 0.000 1.033 108 L CA -0.689 54.122 54.840 -0.050 0.000 0.807 108 L CB 1.242 43.085 42.059 -0.359 0.000 1.209 108 L HN 0.422 nan 8.230 nan 0.000 0.423 109 K N 2.776 123.299 120.400 0.204 0.000 2.274 109 K HA 0.319 4.640 4.320 0.002 0.000 0.262 109 K C -0.526 176.345 176.600 0.452 0.000 0.961 109 K CA -0.815 55.637 56.287 0.274 0.000 0.833 109 K CB 0.987 33.583 32.500 0.160 0.000 1.102 109 K HN 0.461 nan 8.250 nan 0.000 0.436 110 N N 3.482 122.512 118.700 0.550 0.000 2.365 110 N HA -0.100 4.641 4.740 0.002 0.000 0.265 110 N C 0.394 176.139 175.510 0.391 0.000 1.288 110 N CA 0.358 53.704 53.050 0.494 0.000 0.869 110 N CB 0.120 38.938 38.487 0.551 0.000 1.071 110 N HN 0.537 nan 8.380 nan 0.000 0.480 111 Y N 2.567 122.965 120.300 0.165 0.000 2.096 111 Y HA -0.399 4.152 4.550 0.002 0.000 0.276 111 Y C 1.858 177.824 175.900 0.110 0.000 1.209 111 Y CA 1.769 59.938 58.100 0.115 0.000 1.137 111 Y CB -0.269 38.227 38.460 0.060 0.000 0.956 111 Y HN 0.716 nan 8.280 nan 0.000 0.506 112 F N -0.884 119.132 119.950 0.110 0.000 2.075 112 F HA -0.258 4.270 4.527 0.002 0.000 0.297 112 F C 1.674 177.382 175.800 -0.152 0.000 1.113 112 F CA 2.045 59.986 58.000 -0.099 0.000 1.218 112 F CB -0.891 37.914 39.000 -0.325 0.000 0.984 112 F HN 0.071 nan 8.300 nan 0.000 0.472 113 W N 0.152 121.524 121.300 0.120 0.000 2.465 113 W HA 0.034 4.695 4.660 0.002 0.000 0.268 113 W C 2.410 178.877 176.519 -0.087 0.000 1.242 113 W CA 1.035 58.396 57.345 0.027 0.000 1.248 113 W CB -0.831 28.754 29.460 0.208 0.000 1.118 113 W HN 0.109 nan 8.180 nan 0.000 0.587 114 A N -0.456 122.404 122.820 0.066 0.000 2.123 114 A HA 0.006 4.327 4.320 0.002 0.000 0.214 114 A C 1.849 179.316 177.584 -0.196 0.000 1.152 114 A CA 0.945 52.948 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 -0.020 119.407 119.600 -0.288 0.000 2.325 115 M HA 0.115 4.596 4.480 0.002 0.000 0.265 115 M C 1.557 177.694 176.300 -0.271 0.000 1.094 115 M CA 1.346 56.461 55.300 -0.309 0.000 1.161 115 M CB -0.112 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 -1.128 119.222 120.570 -0.367 0.000 3.686 116 I HA 0.178 4.349 4.170 0.002 0.000 0.308 116 I C -0.218 175.831 176.117 -0.113 0.000 1.254 116 I CA -0.113 61.015 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 1.387 121.533 120.200 -0.091 0.000 2.392 117 E HA 0.108 4.459 4.350 0.002 0.000 0.264 117 E C 0.745 177.324 176.600 -0.036 0.000 1.024 117 E CA 0.415 56.791 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 0.181 115.874 115.700 -0.013 0.000 3.011 118 S HA -0.243 4.228 4.470 0.002 0.000 0.278 118 S C 0.082 174.685 174.600 0.004 0.000 1.300 118 S CA 0.581 58.777 58.200 -0.006 0.000 1.248 118 S CB -1.088 62.103 63.200 -0.015 0.000 1.517 118 S HN 0.490 nan 8.310 nan 0.000 0.685 119 L N 3.362 124.586 121.223 0.002 0.000 2.319 119 L HA 0.426 4.767 4.340 0.002 0.000 0.280 119 L C -0.151 176.759 176.870 0.066 0.000 1.099 119 L CA 0.448 55.296 54.840 0.015 0.000 0.828 119 L CB 0.551 42.588 42.059 -0.036 0.000 1.150 119 L HN 0.041 nan 8.230 nan 0.000 0.442 120 D N 3.767 124.220 120.400 0.089 0.000 2.252 120 D HA 0.390 5.031 4.640 0.002 0.000 0.245 120 D C -1.141 175.240 176.300 0.136 0.000 1.009 120 D CA -0.180 53.876 54.000 0.093 0.000 0.870 120 D CB 2.722 43.557 40.800 0.059 0.000 1.251 120 D HN 0.343 nan 8.370 nan 0.000 0.460 121 V N 3.105 123.067 119.914 0.080 0.000 2.525 121 V HA 0.384 4.505 4.120 0.002 0.000 0.299 121 V C -2.542 173.515 176.094 -0.063 0.000 1.034 121 V CA -1.961 60.334 62.300 -0.009 0.000 0.863 121 V CB 2.259 34.077 31.823 -0.008 0.000 0.999 121 V HN 0.373 nan 8.190 nan 0.000 0.423 122 P HA 0.228 nan 4.420 nan 0.000 0.276 122 P C 0.313 177.557 177.300 -0.092 0.000 1.261 122 P CA -0.146 62.907 63.100 -0.078 0.000 0.800 122 P CB 0.910 32.565 31.700 -0.075 0.000 1.066 123 N N 0.419 119.082 118.700 -0.062 0.000 2.289 123 N HA -0.163 4.578 4.740 0.002 0.000 0.184 123 N C 1.787 177.256 175.510 -0.067 0.000 1.016 123 N CA 1.595 54.612 53.050 -0.056 0.000 0.872 123 N CB -0.722 37.744 38.487 -0.035 0.000 0.973 123 N HN 0.417 nan 8.380 nan 0.000 0.433 124 A N 0.339 123.114 122.820 -0.076 0.000 1.940 124 A HA -0.122 4.199 4.320 0.002 0.000 0.219 124 A C 2.145 179.668 177.584 -0.102 0.000 1.176 124 A CA 1.242 53.233 52.037 -0.077 0.000 0.631 124 A CB -0.670 18.285 19.000 -0.075 0.000 0.814 124 A HN 0.421 nan 8.150 nan 0.000 0.446 125 I N -0.080 120.397 120.570 -0.156 0.000 2.500 125 I HA -0.149 4.022 4.170 0.002 0.000 0.252 125 I C 2.587 178.622 176.117 -0.138 0.000 1.142 125 I CA 1.544 62.725 61.300 -0.199 0.000 1.451 125 I CB -0.456 37.311 38.000 -0.389 0.000 1.093 125 I HN 0.497 nan 8.210 nan 0.000 0.430 126 T N -1.790 112.697 114.554 -0.111 0.000 3.113 126 T HA -0.054 4.297 4.350 0.002 0.000 0.263 126 T C 1.646 176.316 174.700 -0.051 0.000 1.143 126 T CA 0.641 62.695 62.100 -0.076 0.000 1.090 126 T CB -0.237 68.592 68.868 -0.064 0.000 0.922 126 T HN 0.292 nan 8.240 nan 0.000 0.521 127 K N 1.369 121.740 120.400 -0.049 0.000 2.148 127 K HA 0.005 4.326 4.320 0.002 0.000 0.204 127 K C 1.562 178.152 176.600 -0.018 0.000 1.050 127 K CA 1.300 57.569 56.287 -0.030 0.000 0.942 127 K CB -0.247 32.235 32.500 -0.029 0.000 0.724 127 K HN 0.664 nan 8.250 nan 0.000 0.446 128 T N -0.659 113.884 114.554 -0.019 0.000 2.865 128 T HA 0.100 4.451 4.350 0.002 0.000 0.302 128 T C 0.799 175.510 174.700 0.019 0.000 1.078 128 T CA -0.742 61.361 62.100 0.006 0.000 0.942 128 T CB 0.641 69.515 68.868 0.010 0.000 1.387 128 T HN 0.173 nan 8.240 nan 0.000 0.557 129 T N -0.393 114.196 114.554 0.059 0.000 2.766 129 T HA 0.168 4.519 4.350 0.002 0.000 0.295 129 T C 1.192 175.937 174.700 0.076 0.000 1.024 129 T CA -0.716 61.437 62.100 0.087 0.000 1.018 129 T CB 0.054 69.013 68.868 0.152 0.000 1.002 129 T HN 0.521 nan 8.240 nan 0.000 0.532 130 N N -0.194 118.554 118.700 0.079 0.000 2.364 130 N HA -0.079 4.662 4.740 0.002 0.000 0.183 130 N C 1.291 176.799 175.510 -0.003 0.000 1.022 130 N CA 0.732 53.794 53.050 0.021 0.000 0.883 130 N CB -0.535 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 2.025 122.001 119.950 0.043 0.000 2.171 131 F HA -0.051 4.477 4.527 0.002 0.000 0.300 131 F C 2.214 178.060 175.800 0.077 0.000 1.090 131 F CA 1.129 59.249 58.000 0.199 0.000 1.293 131 F CB -0.377 38.824 39.000 0.336 0.000 1.013 131 F HN -0.006 nan 8.300 nan 0.000 0.486 132 A N 0.622 123.345 122.820 -0.161 0.000 1.930 132 A HA -0.094 4.227 4.320 0.002 0.000 0.217 132 A C 2.200 179.673 177.584 -0.186 0.000 1.175 132 A CA 1.910 53.797 52.037 -0.250 0.000 0.627 132 A CB -1.153 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 -0.166 120.315 120.570 -0.148 0.000 2.286 133 I HA -0.168 4.003 4.170 0.002 0.000 0.245 133 I C 2.079 178.109 176.117 -0.146 0.000 1.104 133 I CA 0.641 61.875 61.300 -0.111 0.000 1.397 133 I CB -0.219 37.707 38.000 -0.123 0.000 1.072 133 I HN 0.195 nan 8.210 nan 0.000 0.417 134 I N 0.719 121.093 120.570 -0.328 0.000 2.226 134 I HA -0.290 3.881 4.170 0.002 0.000 0.245 134 I C 2.199 178.039 176.117 -0.462 0.000 1.100 134 I CA 1.752 62.738 61.300 -0.524 0.000 1.374 134 I CB -1.194 36.252 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 4.397 4.640 0.002 0.000 0.205 135 D C 2.133 178.411 176.300 -0.037 0.000 0.970 135 D CA 0.940 54.841 54.000 -0.164 0.000 0.851 135 D CB -0.018 40.575 40.800 -0.347 0.000 0.943 135 D HN 0.374 nan 8.370 nan 0.000 0.488 136 Y N 0.051 120.257 120.300 -0.158 0.000 2.176 136 Y HA -0.012 4.539 4.550 0.002 0.000 0.291 136 Y C 1.838 177.696 175.900 -0.070 0.000 1.122 136 Y CA 0.964 59.006 58.100 -0.097 0.000 1.128 136 Y CB -0.521 37.879 38.460 -0.101 0.000 1.005 136 Y HN -0.084 nan 8.280 nan 0.000 0.509 137 L N 0.492 121.640 121.223 -0.124 0.000 2.042 137 L HA -0.155 4.186 4.340 0.002 0.000 0.210 137 L C 0.437 177.220 176.870 -0.145 0.000 1.076 137 L CA 1.473 56.212 54.840 -0.167 0.000 0.749 137 L CB -0.674 41.370 42.059 -0.025 0.000 0.893 137 L HN 0.179 nan 8.230 nan 0.000 0.432 138 I N 0.051 120.595 120.570 -0.045 0.000 2.282 138 I HA 0.228 4.399 4.170 0.002 0.000 0.290 138 I C -0.719 175.437 176.117 0.065 0.000 1.090 138 I CA 0.125 61.473 61.300 0.081 0.000 1.231 138 I CB 0.502 38.671 38.000 0.283 0.000 1.434 138 I HN 0.007 nan 8.210 nan 0.000 0.487 139 D N 7.722 128.108 120.400 -0.024 0.000 2.591 139 D HA 0.283 4.924 4.640 0.002 0.000 0.222 139 D C -2.202 174.059 176.300 -0.065 0.000 1.360 139 D CA -1.344 52.630 54.000 -0.044 0.000 0.967 139 D CB 2.386 43.126 40.800 -0.100 0.000 1.456 139 D HN 0.068 nan 8.370 nan 0.000 0.588 140 P HA -0.040 nan 4.420 nan 0.000 0.234 140 P C 0.397 177.661 177.300 -0.061 0.000 1.167 140 P CA 0.474 63.526 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 0.180 118.847 118.700 -0.056 0.000 2.416 141 N HA -0.002 4.739 4.740 0.002 0.000 0.177 141 N C 1.497 176.976 175.510 -0.051 0.000 1.036 141 N CA 0.779 53.803 53.050 -0.043 0.000 0.901 141 N CB 0.240 38.707 38.487 -0.032 0.000 0.976 141 N HN 0.350 nan 8.380 nan 0.000 0.444 142 K N 0.252 120.603 120.400 -0.081 0.000 2.286 142 K HA 0.130 4.451 4.320 0.002 0.000 0.203 142 K C 0.184 176.726 176.600 -0.096 0.000 1.078 142 K CA -0.267 55.961 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 2.361 120.996 118.700 -0.108 0.000 2.329 143 N HA -0.055 4.686 4.740 0.002 0.000 0.237 143 N C 0.500 175.966 175.510 -0.073 0.000 1.258 143 N CA 0.318 53.306 53.050 -0.104 0.000 0.866 143 N CB 0.268 38.694 38.487 -0.103 0.000 1.102 143 N HN 0.161 nan 8.380 nan 0.000 0.440 144 N N 0.436 119.087 118.700 -0.083 0.000 2.331 144 N HA -0.026 4.715 4.740 0.002 0.000 0.180 144 N C 0.077 175.556 175.510 -0.052 0.000 1.019 144 N CA 0.746 53.758 53.050 -0.063 0.000 0.881 144 N CB 0.347 38.786 38.487 -0.079 0.000 0.972 144 N HN 0.373 nan 8.380 nan 0.000 0.435 145 L N 0.493 121.668 121.223 -0.079 0.000 2.341 145 L HA 0.389 4.730 4.340 0.002 0.000 0.267 145 L C -0.165 176.740 176.870 0.059 0.000 1.009 145 L CA -0.947 53.874 54.840 -0.032 0.000 0.819 145 L CB 1.989 43.875 42.059 -0.288 0.000 1.323 145 L HN -0.095 nan 8.230 nan 0.000 0.425 146 M N 2.049 121.744 119.600 0.159 0.000 2.238 146 M HA 0.292 4.773 4.480 0.002 0.000 0.347 146 M C -0.308 175.969 176.300 -0.038 0.000 1.173 146 M CA 0.313 55.608 55.300 -0.008 0.000 1.147 146 M CB 0.702 33.252 32.600 -0.084 0.000 1.547 146 M HN 0.588 nan 8.290 nan 0.000 0.455 147 S N 3.624 119.162 115.700 -0.270 0.000 2.572 147 S HA 0.464 4.935 4.470 0.002 0.000 0.274 147 S C -1.189 173.186 174.600 -0.374 0.000 1.150 147 S CA -0.823 57.260 58.200 -0.196 0.000 0.944 147 S CB 0.425 63.638 63.200 0.021 0.000 1.071 147 S HN 0.618 nan 8.310 nan 0.000 0.479 148 Y N 2.074 122.304 120.300 -0.117 0.000 2.867 148 Y HA 0.580 5.131 4.550 0.002 0.000 0.351 148 Y C 1.325 177.279 175.900 0.089 0.000 1.046 148 Y CA 0.275 58.323 58.100 -0.086 0.000 1.520 148 Y CB 0.252 38.554 38.460 -0.262 0.000 1.337 148 Y HN 1.375 nan 8.280 nan 0.000 0.525 149 G N 0.375 109.277 108.800 0.169 0.000 2.777 149 G HA2 -0.212 3.749 3.960 0.002 0.000 0.686 149 G HA3 -0.212 3.749 3.960 0.002 0.000 0.686 149 G C -0.861 174.132 174.900 0.155 0.000 1.177 149 G CA -0.903 44.275 45.100 0.129 0.000 0.775 149 G HN 0.413 nan 8.290 nan 0.000 0.613 150 Y N -0.037 120.384 120.300 0.202 0.000 2.403 150 Y HA 0.849 5.400 4.550 0.002 0.000 0.323 150 Y C -0.316 175.803 175.900 0.365 0.000 1.226 150 Y CA -2.319 55.935 58.100 0.256 0.000 1.235 150 Y CB 1.011 39.762 38.460 0.485 0.000 1.248 150 Y HN 0.431 nan 8.280 nan 0.000 0.489 151 F N 3.962 124.203 119.950 0.484 0.000 2.402 151 F HA 0.453 4.981 4.527 0.002 0.000 0.355 151 F C -0.675 175.489 175.800 0.607 0.000 1.123 151 F CA -2.136 56.068 58.000 0.340 0.000 1.021 151 F CB 0.925 40.030 39.000 0.174 0.000 1.160 151 F HN 0.669 nan 8.300 nan 0.000 0.451 152 F N 3.371 123.661 119.950 0.567 0.000 2.569 152 F HA 0.472 5.000 4.527 0.002 0.000 0.312 152 F C -0.538 175.431 175.800 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 40.591 39.000 0.273 0.000 1.211 152 F HN 0.358 nan 8.300 nan 0.000 0.446 153 N N 3.816 122.816 118.700 0.501 0.000 2.399 153 N HA 0.040 4.781 4.740 0.002 0.000 0.259 153 N C 0.505 176.048 175.510 0.056 0.000 1.160 153 N CA 0.320 53.280 53.050 -0.150 0.000 0.946 153 N CB 1.583 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 2.157 117.918 115.700 0.102 0.000 2.370 154 S HA -0.198 4.273 4.470 0.002 0.000 0.226 154 S C 2.034 176.685 174.600 0.085 0.000 1.033 154 S CA 1.739 60.146 58.200 0.345 0.000 1.011 154 S CB -0.209 63.216 63.200 0.375 0.000 0.852 154 S HN 0.848 nan 8.310 nan 0.000 0.457 155 S N 2.822 118.391 115.700 -0.217 0.000 2.370 155 S HA -0.148 4.323 4.470 0.002 0.000 0.226 155 S C 1.975 176.428 174.600 -0.246 0.000 1.033 155 S CA 1.449 59.524 58.200 -0.209 0.000 1.011 155 S CB -1.002 62.006 63.200 -0.319 0.000 0.852 155 S HN 0.739 nan 8.310 nan 0.000 0.457 156 I N -2.807 117.518 120.570 -0.409 0.000 2.439 156 I HA 0.202 4.373 4.170 0.002 0.000 0.251 156 I C 1.252 176.972 176.117 -0.661 0.000 1.139 156 I CA 1.030 61.987 61.300 -0.572 0.000 1.438 156 I CB -0.503 37.026 38.000 -0.785 0.000 1.085 156 I HN 0.125 nan 8.210 nan 0.000 0.427 157 F N 1.337 121.092 119.950 -0.325 0.000 2.647 157 F HA 0.540 5.068 4.527 0.002 0.000 0.300 157 F C 2.235 177.980 175.800 -0.092 0.000 1.106 157 F CA 0.166 57.965 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 0.392 123.247 122.820 0.057 0.000 1.929 158 A HA 0.199 4.520 4.320 0.002 0.000 0.216 158 A C 1.946 179.560 177.584 0.050 0.000 1.176 158 A CA 0.879 52.962 52.037 0.076 0.000 0.628 158 A CB -1.090 17.932 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 4.274 3.960 0.002 0.000 0.236 159 G HA3 0.313 4.274 3.960 0.002 0.000 0.236 159 G C 0.102 175.012 174.900 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 0.599 121.006 120.400 0.011 0.000 2.350 160 K HA 0.335 4.656 4.320 0.002 0.000 0.279 160 K C 0.723 177.324 176.600 0.001 0.000 1.027 160 K CA -0.143 56.151 56.287 0.013 0.000 0.969 160 K CB 0.748 33.253 32.500 0.008 0.000 0.954 160 K HN 0.545 nan 8.250 nan 0.000 0.474 161 A N 3.113 125.933 122.820 0.000 0.000 2.483 161 A HA 0.092 4.413 4.320 0.002 0.000 0.238 161 A C 0.265 177.839 177.584 -0.017 0.000 1.070 161 A CA 0.077 52.105 52.037 -0.014 0.000 0.770 161 A CB -0.302 18.685 19.000 -0.023 0.000 1.008 161 A HN 0.795 nan 8.150 nan 0.000 0.497 162 T N 0.579 115.120 114.554 -0.022 0.000 2.940 162 T HA 0.368 4.719 4.350 0.002 0.000 0.309 162 T C 0.388 175.078 174.700 -0.017 0.000 1.056 162 T CA 0.072 62.161 62.100 -0.018 0.000 1.137 162 T CB -0.320 68.538 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 4.505 4.170 0.002 0.000 0.284 163 I C 0.201 176.313 176.117 -0.009 0.000 1.109 163 I CA -0.748 60.546 61.300 -0.010 0.000 1.412 163 I CB 0.071 38.067 38.000 -0.007 0.000 1.396 163 I HN 0.388 nan 8.210 nan 0.000 0.543 164 N N 4.803 123.496 118.700 -0.011 0.000 2.508 164 N HA 0.193 4.934 4.740 0.002 0.000 0.264 164 N C -0.509 174.999 175.510 -0.002 0.000 1.216 164 N CA -0.380 52.665 53.050 -0.009 0.000 0.943 164 N CB 0.702 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 1.329 121.830 120.500 0.002 0.000 2.347 165 R HA 0.274 4.615 4.340 0.002 0.000 0.304 165 R C 0.010 176.314 176.300 0.008 0.000 1.072 165 R CA -0.441 55.664 56.100 0.007 0.000 0.980 165 R CB 0.387 30.694 30.300 0.012 0.000 0.986 165 R HN 0.579 nan 8.270 nan 0.000 0.448 166 K N 2.045 122.451 120.400 0.009 0.000 3.495 166 K HA -0.320 4.001 4.320 0.002 0.000 0.315 166 K C 0.257 176.860 176.600 0.005 0.000 1.301 166 K CA 1.064 57.357 56.287 0.010 0.000 0.985 166 K CB -1.514 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 0.074 122.894 122.820 0.000 0.000 2.783 167 A HA -0.295 4.026 4.320 0.002 0.000 0.292 167 A C 0.293 177.872 177.584 -0.007 0.000 1.495 167 A CA 2.007 54.041 52.037 -0.006 0.000 0.787 167 A CB -1.393 17.603 19.000 -0.007 0.000 1.017 167 A HN 0.532 nan 8.150 nan 0.000 0.516 168 E N -0.550 119.648 120.200 -0.004 0.000 2.602 168 E HA 0.448 4.799 4.350 0.002 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 1.396 115.948 114.554 -0.002 0.000 2.723 169 T HA 0.225 4.576 4.350 0.002 0.000 0.297 169 T C -0.468 174.238 174.700 0.009 0.000 0.925 169 T CA -0.248 61.851 62.100 -0.002 0.000 1.030 169 T CB 0.459 69.328 68.868 0.002 0.000 0.905 169 T HN 0.223 nan 8.240 nan 0.000 0.502 170 S N 2.240 117.946 115.700 0.010 0.000 2.638 170 S HA 0.618 5.089 4.470 0.002 0.000 0.298 170 S C 0.464 175.090 174.600 0.044 0.000 1.111 170 S CA -1.065 57.150 58.200 0.025 0.000 1.027 170 S CB 1.363 64.573 63.200 0.017 0.000 1.064 170 S HN 0.812 nan 8.310 nan 0.000 0.525 171 S N 0.832 116.572 115.700 0.067 0.000 2.617 171 S HA 0.552 5.023 4.470 0.002 0.000 0.269 171 S C 1.229 175.897 174.600 0.115 0.000 1.292 171 S CA -0.342 57.914 58.200 0.094 0.000 1.010 171 S CB 0.877 64.147 63.200 0.116 0.000 0.944 171 S HN 0.840 nan 8.310 nan 0.000 0.536 172 A N 0.543 123.439 122.820 0.127 0.000 1.972 172 A HA -0.103 4.218 4.320 0.002 0.000 0.219 172 A C 2.000 179.699 177.584 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 0.143 119.312 119.070 0.164 0.000 2.299 173 H HA -0.095 4.462 4.556 0.002 0.000 0.302 173 H C 1.477 176.952 175.328 0.244 0.000 1.078 173 H CA 2.060 58.279 56.048 0.285 0.000 1.323 173 H CB -0.206 29.676 29.762 0.199 0.000 1.381 173 H HN 0.403 nan 8.280 nan 0.000 0.498 174 D N -0.095 120.334 120.400 0.048 0.000 2.117 174 D HA -0.150 4.491 4.640 0.002 0.000 0.197 174 D C 2.468 178.757 176.300 -0.019 0.000 0.987 174 D CA 1.852 55.834 54.000 -0.031 0.000 0.829 174 D CB -0.376 40.453 40.800 0.048 0.000 0.961 174 D HN 0.460 nan 8.370 nan 0.000 0.460 175 V N -0.961 118.961 119.914 0.013 0.000 2.379 175 V HA -0.065 4.056 4.120 0.002 0.000 0.245 175 V C 2.267 178.321 176.094 -0.067 0.000 1.044 175 V CA 1.513 63.801 62.300 -0.020 0.000 1.036 175 V CB -1.106 30.705 31.823 -0.021 0.000 0.664 175 V HN 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.320 123.120 122.820 -0.033 0.000 1.883 176 A HA -0.194 4.127 4.320 0.002 0.000 0.217 176 A C 2.383 179.951 177.584 -0.028 0.000 1.186 176 A CA 2.254 54.190 52.037 -0.169 0.000 0.624 176 A CB -0.704 18.425 19.000 0.215 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.936 119.593 120.400 0.215 0.000 2.063 177 K HA -0.167 4.154 4.320 0.002 0.000 0.208 177 K C 2.381 179.068 176.600 0.145 0.000 1.048 177 K CA 1.605 58.029 56.287 0.228 0.000 0.928 177 K CB -0.200 32.271 32.500 -0.048 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.623 121.145 120.500 0.038 0.000 2.075 178 R HA -0.051 4.290 4.340 0.002 0.000 0.232 178 R C 2.307 178.610 176.300 0.006 0.000 1.126 178 R CA 1.020 57.132 56.100 0.020 0.000 0.963 178 R CB -0.100 30.196 30.300 -0.008 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.435 179 I N -0.154 120.376 120.570 -0.067 0.000 2.193 179 I HA -0.239 3.932 4.170 0.002 0.000 0.240 179 I C 1.582 177.699 176.117 -0.000 0.000 1.084 179 I CA 1.022 62.257 61.300 -0.108 0.000 1.365 179 I CB -0.217 37.635 38.000 -0.247 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.814 120.858 119.950 0.158 0.000 2.307 180 F HA -0.173 4.355 4.527 0.002 0.000 0.301 180 F C 2.666 178.495 175.800 0.048 0.000 1.076 180 F CA 0.882 58.980 58.000 0.163 0.000 1.383 180 F CB -1.206 37.985 39.000 0.319 0.000 1.055 180 F HN -0.005 nan 8.300 nan 0.000 0.526 181 S N -0.600 115.235 115.700 0.225 0.000 2.377 181 S HA -0.127 4.344 4.470 0.002 0.000 0.223 181 S C 2.007 176.619 174.600 0.020 0.000 1.030 181 S CA 0.948 59.236 58.200 0.146 0.000 0.970 181 S CB -0.071 63.219 63.200 0.149 0.000 0.830 181 S HN 0.168 nan 8.310 nan 0.000 0.473 182 K N 1.672 122.073 120.400 0.001 0.000 2.076 182 K HA 0.012 4.333 4.320 0.002 0.000 0.204 182 K C 1.942 178.478 176.600 -0.107 0.000 1.051 182 K CA 1.168 57.429 56.287 -0.043 0.000 0.949 182 K CB -0.440 32.041 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 -0.046 4.075 4.120 0.002 0.000 0.260 183 V C 0.066 175.984 176.094 -0.294 0.000 1.100 183 V CA 0.819 62.975 62.300 -0.240 0.000 1.122 183 V CB -0.905 30.685 31.823 -0.387 0.000 0.721 183 V HN 0.495 nan 8.190 nan 0.000 0.483 184 Q N -0.823 118.730 119.800 -0.411 0.000 2.463 184 Q HA -0.212 4.129 4.340 0.002 0.000 0.299 184 Q C -0.600 174.850 176.000 -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 -0.656 0.000 1.157 184 Q HN 0.763 nan 8.270 nan 0.000 0.436 185 F N -0.423 119.151 119.950 -0.627 0.000 2.613 185 F HA 0.539 5.067 4.527 0.002 0.000 0.314 185 F C -0.794 174.922 175.800 -0.140 0.000 1.075 185 F CA -0.699 57.147 58.000 -0.256 0.000 0.945 185 F CB 1.872 40.767 39.000 -0.176 0.000 1.310 185 F HN -0.128 nan 8.300 nan 0.000 0.467 186 Q N 3.726 123.291 119.800 -0.392 0.000 2.359 186 Q HA 0.424 4.765 4.340 0.002 0.000 0.274 186 Q C -2.781 172.948 176.000 -0.451 0.000 1.074 186 Q CA -2.021 53.538 55.803 -0.406 0.000 0.810 186 Q CB 2.717 31.364 28.738 -0.151 0.000 1.342 186 Q HN 0.241 nan 8.270 nan 0.000 0.427 187 P HA 0.278 nan 4.420 nan 0.000 0.286 187 P C -0.876 176.164 177.300 -0.434 0.000 1.261 187 P CA -0.319 62.331 63.100 -0.751 0.000 0.821 187 P CB 0.926 31.730 31.700 -1.493 0.000 1.013 188 T N -1.596 112.750 114.554 -0.347 0.000 2.890 188 T HA 0.391 4.742 4.350 0.002 0.000 0.295 188 T C -0.159 174.455 174.700 -0.144 0.000 0.993 188 T CA -0.597 61.403 62.100 -0.166 0.000 0.979 188 T CB -0.005 68.805 68.868 -0.097 0.000 0.967 188 T HN 0.164 nan 8.240 nan 0.000 0.441 189 T N 3.171 117.676 114.554 -0.082 0.000 2.869 189 T HA 0.551 4.902 4.350 0.002 0.000 0.295 189 T C 0.177 174.830 174.700 -0.078 0.000 0.987 189 T CA -0.276 61.786 62.100 -0.062 0.000 1.109 189 T CB 1.164 70.042 68.868 0.016 0.000 0.932 189 T HN 0.809 nan 8.240 nan 0.000 0.518 190 T N 2.836 117.346 114.554 -0.073 0.000 2.916 190 T HA 0.597 4.948 4.350 0.002 0.000 0.298 190 T C -0.843 173.811 174.700 -0.076 0.000 1.031 190 T CA -0.718 61.362 62.100 -0.032 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 0.497 4.668 4.170 0.002 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 1.281 39.189 38.000 -0.153 0.000 1.386 191 I HN 0.420 nan 8.210 nan 0.000 0.476 192 Q N 4.188 123.956 119.800 -0.053 0.000 2.353 192 Q HA 0.205 4.546 4.340 0.002 0.000 0.275 192 Q C -1.181 174.878 176.000 0.099 0.000 1.029 192 Q CA -0.973 54.901 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 0.956 120.049 119.070 0.037 0.000 2.897 193 H HA 0.367 4.924 4.556 0.002 0.000 0.347 193 H C -0.225 175.160 175.328 0.095 0.000 1.068 193 H CA 0.808 56.862 56.048 0.010 0.000 1.426 193 H CB 0.789 30.556 29.762 0.009 0.000 1.410 193 H HN 0.689 nan 8.280 nan 0.000 0.597 194 A N 6.534 129.011 122.820 -0.571 0.000 2.587 194 A HA 0.029 4.350 4.320 0.002 0.000 0.235 194 A C -1.084 176.288 177.584 -0.353 0.000 1.044 194 A CA -0.368 51.459 52.037 -0.349 0.000 0.754 194 A CB -0.251 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 0.667 177.932 177.300 -0.058 0.000 1.157 195 P CA 1.532 64.588 63.100 -0.074 0.000 0.868 195 P CB -0.485 31.173 31.700 -0.071 0.000 0.788 196 S N 0.104 115.770 115.700 -0.056 0.000 2.531 196 S HA 0.103 4.574 4.470 0.002 0.000 0.279 196 S C 1.105 175.719 174.600 0.023 0.000 1.305 196 S CA -0.489 57.703 58.200 -0.013 0.000 1.058 196 S CB 0.878 64.076 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 4.214 4.350 0.002 0.000 0.194 197 E C 2.050 178.718 176.600 0.114 0.000 0.989 197 E CA 1.514 57.987 56.400 0.121 0.000 0.824 197 E CB -0.353 29.397 29.700 0.083 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.441 114.159 114.554 0.077 0.000 2.777 198 T HA -0.163 4.188 4.350 0.002 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 -0.212 68.686 68.868 0.050 0.000 0.868 198 T HN -0.114 nan 8.240 nan 0.000 0.444 199 D N 3.765 124.222 120.400 0.095 0.000 2.346 199 D HA 0.180 4.821 4.640 0.002 0.000 0.260 199 D C -1.689 174.702 176.300 0.152 0.000 1.252 199 D CA -2.360 51.706 54.000 0.109 0.000 0.895 199 D CB 1.559 42.374 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 0.380 32.205 31.700 0.208 0.000 1.231 201 R N 0.752 121.229 120.500 -0.039 0.000 2.734 201 R HA 0.175 4.516 4.340 0.002 0.000 0.266 201 R C 0.366 176.576 176.300 -0.150 0.000 1.044 201 R CA -0.006 55.948 56.100 -0.243 0.000 1.128 201 R CB -0.084 29.933 30.300 -0.472 0.000 1.010 201 R HN -0.007 nan 8.270 nan 0.000 0.461 202 N N 2.119 120.671 118.700 -0.246 0.000 2.424 202 N HA 0.303 5.044 4.740 0.002 0.000 0.271 202 N C -1.400 173.774 175.510 -0.560 0.000 0.985 202 N CA -0.319 52.578 53.050 -0.255 0.000 0.921 202 N CB 0.733 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 1.841 122.680 121.223 -0.639 0.000 2.323 203 L HA 0.602 4.943 4.340 0.002 0.000 0.265 203 L C -0.540 175.696 176.870 -1.057 0.000 1.012 203 L CA -1.194 53.014 54.840 -1.053 0.000 0.820 203 L CB 2.056 43.454 42.059 -1.102 0.000 1.334 203 L HN 0.334 nan 8.230 nan 0.000 0.427 204 L N 1.549 122.259 121.223 -0.856 0.000 2.305 204 L HA 0.618 4.959 4.340 0.002 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 5.010 124.824 119.950 -0.226 0.000 2.546 205 F HA 0.565 5.093 4.527 0.002 0.000 0.320 205 F C -0.166 175.463 175.800 -0.285 0.000 1.076 205 F CA -1.057 56.728 58.000 -0.359 0.000 0.928 205 F CB 1.378 39.851 39.000 -0.878 0.000 1.189 205 F HN 0.078 nan 8.300 nan 0.000 0.465 206 I N 2.137 122.707 120.570 0.000 0.000 2.353 206 I HA 0.263 4.434 4.170 0.002 0.000 0.293 206 I C -0.380 175.648 176.117 -0.148 0.000 0.992 206 I CA -0.550 60.714 61.300 -0.059 0.000 1.268 206 I CB 0.939 38.984 38.000 0.076 0.000 1.387 206 I HN 0.538 nan 8.210 nan 0.000 0.478 207 N N 5.297 123.839 118.700 -0.263 0.000 2.419 207 N HA 0.391 5.132 4.740 0.002 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 1.332 39.872 38.487 0.088 0.000 1.140 207 N HN 0.339 nan 8.380 nan 0.000 0.488 208 F N 0.592 120.744 119.950 0.338 0.000 2.810 208 F HA 0.446 4.974 4.527 0.002 0.000 0.353 208 F C 0.554 176.390 175.800 0.062 0.000 1.227 208 F CA -0.535 57.614 58.000 0.248 0.000 1.210 208 F CB 0.502 39.584 39.000 0.137 0.000 1.039 208 F HN 0.300 nan 8.300 nan 0.000 0.509 209 A N 0.298 123.375 122.820 0.428 0.000 2.354 209 A HA 0.872 5.193 4.320 0.002 0.000 0.321 209 A C -0.099 177.744 177.584 0.431 0.000 1.125 209 A CA -0.458 51.783 52.037 0.339 0.000 0.799 209 A CB 1.071 20.275 19.000 0.340 0.000 1.293 209 A HN 0.182 nan 8.150 nan 0.000 0.452 210 S N -0.144 115.741 115.700 0.309 0.000 2.634 210 S HA 0.492 4.963 4.470 0.002 0.000 0.296 210 S C 0.807 175.522 174.600 0.192 0.000 1.104 210 S CA -0.457 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 0.919 nan 8.310 nan 0.000 0.493 211 R N 0.636 121.223 120.500 0.145 0.000 2.200 211 R HA 0.003 4.344 4.340 0.002 0.000 0.234 211 R C -0.457 175.919 176.300 0.128 0.000 1.127 211 R CA 0.987 57.153 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 -0.039 118.748 118.700 0.145 0.000 2.354 212 N HA 0.011 4.752 4.740 0.002 0.000 0.287 212 N C -0.556 175.066 175.510 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 3.074 124.404 121.300 0.050 0.000 2.381 213 W HA 0.033 4.694 4.660 0.002 0.000 0.301 213 W C -0.705 175.837 176.519 0.038 0.000 1.205 213 W CA 0.985 58.356 57.345 0.045 0.000 1.285 213 W CB 0.297 29.774 29.460 0.028 0.000 1.133 213 W HN 0.362 nan 8.180 nan 0.000 0.521 214 N N 2.155 120.950 118.700 0.157 0.000 2.817 214 N HA 0.150 4.891 4.740 0.002 0.000 0.234 214 N C -0.554 174.982 175.510 0.043 0.000 1.066 214 N CA -0.083 53.002 53.050 0.059 0.000 0.926 214 N CB 0.388 38.959 38.487 0.140 0.000 1.176 214 N HN 0.000 nan 8.380 nan 0.000 0.506 215 R N 1.334 121.833 120.500 -0.003 0.000 2.537 215 R HA 0.008 4.349 4.340 0.002 0.000 0.281 215 R C 0.063 176.384 176.300 0.036 0.000 0.988 215 R CA 0.617 56.733 56.100 0.028 0.000 1.077 215 R CB 0.587 30.898 30.300 0.018 0.000 0.932 215 R HN 0.259 nan 8.270 nan 0.000 0.409 216 K N 2.185 122.619 120.400 0.056 0.000 2.203 216 K HA 0.324 4.645 4.320 0.002 0.000 0.251 216 K C -0.243 176.394 176.600 0.062 0.000 0.944 216 K CA -0.838 55.482 56.287 0.055 0.000 0.829 216 K CB 1.952 34.489 32.500 0.060 0.000 1.125 216 K HN 0.315 nan 8.250 nan 0.000 0.430 217 R N 2.418 122.952 120.500 0.057 0.000 2.221 217 R HA 0.310 4.651 4.340 0.002 0.000 0.327 217 R C -0.870 175.469 176.300 0.066 0.000 1.033 217 R CA -0.412 55.727 56.100 0.065 0.000 0.887 217 R CB 0.304 30.639 30.300 0.059 0.000 1.057 217 R HN 0.493 nan 8.270 nan 0.000 0.455 218 I N 2.114 122.728 120.570 0.072 0.000 2.428 218 I HA 0.213 4.384 4.170 0.002 0.000 0.296 218 I C 0.479 176.632 176.117 0.061 0.000 0.985 218 I CA -0.253 61.086 61.300 0.065 0.000 1.260 218 I CB 2.072 40.111 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 4.897 4.350 0.002 0.000 0.288 219 T C -0.526 174.230 174.700 0.093 0.000 0.999 219 T CA -0.265 61.883 62.100 0.079 0.000 0.952 219 T CB 0.477 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 3.552 118.153 114.554 0.077 0.000 2.864 220 T HA 0.660 5.011 4.350 0.002 0.000 0.289 220 T C -1.265 173.494 174.700 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 70.467 68.868 -0.000 0.000 1.234 220 T HN 0.637 nan 8.240 nan 0.000 0.526 221 R N 1.516 122.044 120.500 0.047 0.000 2.599 221 R HA 0.721 5.062 4.340 0.002 0.000 0.295 221 R C -1.800 174.450 176.300 -0.084 0.000 0.963 221 R CA -0.592 55.541 56.100 0.056 0.000 0.883 221 R CB 1.632 31.965 30.300 0.055 0.000 1.171 221 R HN 0.455 nan 8.270 nan 0.000 0.450 222 V N 3.824 123.663 119.914 -0.124 0.000 2.350 222 V HA 0.167 4.288 4.120 0.002 0.000 0.285 222 V C -0.369 175.709 176.094 -0.026 0.000 1.014 222 V CA -0.686 61.431 62.300 -0.306 0.000 0.831 222 V CB 1.396 32.718 31.823 -0.835 0.000 1.000 222 V HN 0.796 nan 8.190 nan 0.000 0.433 223 D N 2.501 122.881 120.400 -0.033 0.000 2.283 223 D HA 0.250 4.891 4.640 0.002 0.000 0.248 223 D C 1.033 177.398 176.300 0.108 0.000 1.072 223 D CA -0.424 53.608 54.000 0.054 0.000 0.929 223 D CB 1.441 42.250 40.800 0.014 0.000 1.182 223 D HN 0.428 nan 8.370 nan 0.000 0.433 224 I N 2.412 123.078 120.570 0.161 0.000 2.567 224 I HA -0.183 3.988 4.170 0.002 0.000 0.257 224 I C 1.961 178.136 176.117 0.096 0.000 1.184 224 I CA 1.479 62.888 61.300 0.182 0.000 1.451 224 I CB -0.246 37.836 38.000 0.136 0.000 1.089 224 I HN 0.523 nan 8.210 nan 0.000 0.441 225 K N -0.144 120.290 120.400 0.058 0.000 2.360 225 K HA -0.171 4.150 4.320 0.002 0.000 0.201 225 K C 1.610 178.234 176.600 0.040 0.000 1.046 225 K CA 1.396 57.706 56.287 0.039 0.000 0.945 225 K CB -0.465 32.050 32.500 0.025 0.000 0.750 225 K HN 0.440 nan 8.250 nan 0.000 0.464 226 Q N 0.868 120.693 119.800 0.043 0.000 2.415 226 Q HA 0.115 4.456 4.340 0.002 0.000 0.206 226 Q C -0.569 175.480 176.000 0.082 0.000 0.946 226 Q CA 0.114 55.952 55.803 0.059 0.000 0.951 226 Q CB 0.264 29.028 28.738 0.044 0.000 1.026 226 Q HN 0.311 nan 8.270 nan 0.000 0.510 227 S N -0.055 115.685 115.700 0.066 0.000 3.711 227 S HA -0.115 4.356 4.470 0.002 0.000 0.374 227 S C 0.101 174.744 174.600 0.072 0.000 0.969 227 S CA 0.090 58.327 58.200 0.062 0.000 1.198 227 S CB -1.705 61.521 63.200 0.043 0.000 0.903 227 S HN 0.302 nan 8.310 nan 0.000 0.493 228 V N 1.184 121.136 119.914 0.063 0.000 2.673 228 V HA 0.213 4.334 4.120 0.002 0.000 0.303 228 V C 1.037 177.154 176.094 0.037 0.000 1.046 228 V CA 0.214 62.522 62.300 0.013 0.000 1.126 228 V CB 0.938 32.613 31.823 -0.246 0.000 0.934 228 V HN 0.552 nan 8.190 nan 0.000 0.487 229 T N 6.586 121.162 114.554 0.036 0.000 2.963 229 T HA 0.388 4.739 4.350 0.002 0.000 0.343 229 T C -0.251 174.472 174.700 0.039 0.000 1.146 229 T CA -0.204 61.927 62.100 0.052 0.000 1.016 229 T CB 0.414 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 5.457 125.088 119.600 0.052 0.000 2.084 230 M HA 0.317 4.798 4.480 0.002 0.000 0.351 230 M C -0.900 175.434 176.300 0.056 0.000 1.240 230 M CA -0.158 55.174 55.300 0.053 0.000 1.083 230 M CB 0.247 32.926 32.600 0.132 0.000 1.593 230 M HN 0.594 nan 8.290 nan 0.000 0.463 231 D N 3.191 123.613 120.400 0.038 0.000 2.579 231 D HA 0.461 5.102 4.640 0.002 0.000 0.257 231 D C -1.422 174.892 176.300 0.024 0.000 1.176 231 D CA -0.462 53.557 54.000 0.033 0.000 0.914 231 D CB 1.663 42.479 40.800 0.027 0.000 1.431 231 D HN 0.520 nan 8.370 nan 0.000 0.454 232 T N -2.510 112.056 114.554 0.020 0.000 2.807 232 T HA 0.612 4.963 4.350 0.002 0.000 0.279 232 T C -0.285 174.416 174.700 0.001 0.000 0.993 232 T CA -0.774 61.338 62.100 0.019 0.000 0.970 232 T CB 2.316 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 1.596 121.798 120.200 0.002 0.000 2.281 233 E HA 0.615 4.966 4.350 0.002 0.000 0.262 233 E C -0.895 175.708 176.600 0.005 0.000 0.933 233 E CA -0.995 55.402 56.400 -0.006 0.000 0.809 233 E CB 1.727 31.427 29.700 0.001 0.000 1.242 233 E HN 0.852 nan 8.360 nan 0.000 0.418 234 T N 0.750 115.304 114.554 0.000 0.000 2.815 234 T HA 0.388 4.739 4.350 0.002 0.000 0.289 234 T C 1.075 175.784 174.700 0.015 0.000 1.000 234 T CA -0.642 61.463 62.100 0.008 0.000 0.958 234 T CB 0.573 69.442 68.868 0.002 0.000 0.944 234 T HN 0.449 nan 8.240 nan 0.000 0.442 235 I N 2.077 122.663 120.570 0.028 0.000 2.133 235 I HA -0.013 4.158 4.170 0.002 0.000 0.238 235 I C 0.643 176.775 176.117 0.026 0.000 1.074 235 I CA 0.743 62.066 61.300 0.038 0.000 1.342 235 I CB 0.023 38.051 38.000 0.047 0.000 1.053 235 I HN 0.434 nan 8.210 nan 0.000 0.404 236 V N 1.240 121.167 119.914 0.022 0.000 2.472 236 V HA 0.179 4.300 4.120 0.002 0.000 0.290 236 V C -0.817 175.286 176.094 0.016 0.000 1.037 236 V CA -0.703 61.607 62.300 0.018 0.000 0.908 236 V CB 1.373 33.206 31.823 0.018 0.000 0.985 236 V HN 0.094 nan 8.190 nan 0.000 0.454 237 D N 4.694 125.103 120.400 0.016 0.000 2.422 237 D HA 0.346 4.987 4.640 0.002 0.000 0.227 237 D C 0.190 176.504 176.300 0.024 0.000 1.190 237 D CA 0.126 54.137 54.000 0.018 0.000 0.905 237 D CB 0.284 41.094 40.800 0.018 0.000 1.034 237 D HN 0.414 nan 8.370 nan 0.000 0.507 238 R N 1.219 121.735 120.500 0.026 0.000 2.740 238 R HA 0.443 4.784 4.340 0.002 0.000 0.282 238 R C -0.157 176.169 176.300 0.043 0.000 0.969 238 R CA -0.905 55.215 56.100 0.033 0.000 0.918 238 R CB 1.535 31.852 30.300 0.029 0.000 1.175 238 R HN 0.169 nan 8.270 nan 0.000 0.464 239 S N 1.125 116.862 115.700 0.062 0.000 2.558 239 S HA 0.005 4.476 4.470 0.002 0.000 0.293 239 S C 0.992 175.644 174.600 0.086 0.000 1.292 239 S CA 0.001 58.259 58.200 0.098 0.000 1.063 239 S CB 0.987 64.258 63.200 0.118 0.000 0.831 239 S HN 0.762 nan 8.310 nan 0.000 0.499 240 A N 2.937 125.809 122.820 0.086 0.000 2.308 240 A HA 0.271 4.592 4.320 0.002 0.000 0.217 240 A C -0.234 177.219 177.584 -0.217 0.000 1.216 240 A CA -0.048 51.937 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 0.946 121.243 120.300 -0.004 0.000 2.417 241 Y HA 0.197 4.748 4.550 0.002 0.000 0.336 241 Y C 1.293 177.199 175.900 0.009 0.000 0.961 241 Y CA -0.624 57.464 58.100 -0.020 0.000 1.215 241 Y CB 0.684 39.117 38.460 -0.045 0.000 1.120 241 Y HN 0.460 nan 8.280 nan 0.000 0.499 242 N N 2.205 120.968 118.700 0.105 0.000 2.223 242 N HA -0.198 4.543 4.740 0.002 0.000 0.185 242 N C -0.206 175.432 175.510 0.214 0.000 1.016 242 N CA 1.168 54.292 53.050 0.123 0.000 0.863 242 N CB 0.047 38.584 38.487 0.083 0.000 0.983 242 N HN 0.369 nan 8.380 nan 0.000 0.429 243 F N 0.224 120.207 119.950 0.055 0.000 2.539 243 F HA 0.777 5.305 4.527 0.001 0.000 0.318 243 F C -1.383 174.442 175.800 0.040 0.000 1.135 243 F CA -2.536 55.487 58.000 0.039 0.000 0.915 243 F CB 1.089 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 5.144 128.271 122.820 0.513 0.000 2.304 244 A HA 0.680 5.001 4.320 0.002 0.000 0.323 244 A C -1.264 176.523 177.584 0.339 0.000 1.195 244 A CA -0.710 51.482 52.037 0.258 0.000 0.826 244 A CB 1.053 20.165 19.000 0.187 0.000 1.184 244 A HN 0.691 nan 8.150 nan 0.000 0.496 245 V N 4.195 124.169 119.914 0.100 0.000 2.356 245 V HA 0.173 4.294 4.120 0.002 0.000 0.258 245 V C -0.039 176.054 176.094 -0.001 0.000 1.065 245 V CA -0.128 62.208 62.300 0.061 0.000 0.935 245 V CB 0.587 32.391 31.823 -0.032 0.000 1.061 245 V HN 0.579 nan 8.190 nan 0.000 0.484 246 V N 6.380 126.336 119.914 0.070 0.000 2.407 246 V HA 0.449 4.570 4.120 0.002 0.000 0.278 246 V C -0.251 175.856 176.094 0.021 0.000 1.037 246 V CA -0.373 62.002 62.300 0.126 0.000 0.900 246 V CB 1.167 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 3.434 123.392 119.950 0.013 0.000 2.443 247 F HA 0.649 5.176 4.527 0.001 0.000 0.335 247 F C 0.054 176.069 175.800 0.358 0.000 1.104 247 F CA -0.578 57.517 58.000 0.158 0.000 1.013 247 F CB 2.085 41.155 39.000 0.116 0.000 1.136 247 F HN 0.182 nan 8.300 nan 0.000 0.470 248 V N 3.840 124.085 119.914 0.552 0.000 2.487 248 V HA 0.288 4.409 4.120 0.002 0.000 0.298 248 V C -0.099 176.239 176.094 0.407 0.000 1.028 248 V CA -1.385 61.184 62.300 0.448 0.000 0.860 248 V CB 1.578 33.563 31.823 0.269 0.000 0.991 248 V HN 0.615 nan 8.190 nan 0.000 0.427 249 K N 4.112 124.634 120.400 0.204 0.000 2.382 249 K HA 0.104 4.425 4.320 0.002 0.000 0.275 249 K C 0.225 176.806 176.600 -0.031 0.000 1.009 249 K CA -0.163 56.013 56.287 -0.185 0.000 0.970 249 K CB 0.451 32.667 32.500 -0.473 0.000 0.934 249 K HN 0.815 nan 8.250 nan 0.000 0.479 250 N N 3.697 122.374 118.700 -0.037 0.000 2.472 250 N HA 0.012 4.753 4.740 0.002 0.000 0.277 250 N C 0.419 175.914 175.510 -0.024 0.000 1.081 250 N CA -0.203 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 2.868 123.266 120.400 -0.005 0.000 2.026 251 K HA -0.102 4.219 4.320 0.002 0.000 0.208 251 K C 1.619 178.213 176.600 -0.011 0.000 1.048 251 K CA 1.215 57.497 56.287 -0.009 0.000 0.929 251 K CB -0.483 32.020 32.500 0.005 0.000 0.713 251 K HN 0.687 nan 8.250 nan 0.000 0.439 252 A N 1.081 123.899 122.820 -0.003 0.000 1.930 252 A HA -0.134 4.187 4.320 0.002 0.000 0.217 252 A C 2.216 179.795 177.584 -0.008 0.000 1.175 252 A CA 2.393 54.429 52.037 -0.002 0.000 0.627 252 A CB -0.736 18.267 19.000 0.006 0.000 0.815 252 A HN 0.507 nan 8.150 nan 0.000 0.443 253 T N -4.528 110.019 114.554 -0.011 0.000 3.057 253 T HA 0.143 4.494 4.350 0.002 0.000 0.254 253 T C 0.646 175.323 174.700 -0.037 0.000 1.094 253 T CA 1.022 63.113 62.100 -0.015 0.000 1.088 253 T CB -0.152 68.714 68.868 -0.003 0.000 0.934 253 T HN 0.445 nan 8.240 nan 0.000 0.497 254 D N 0.851 121.217 120.400 -0.056 0.000 2.811 254 D HA -0.153 4.488 4.640 0.002 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 -1.206 39.557 40.800 -0.061 0.000 1.077 254 D HN 0.653 nan 8.370 nan 0.000 0.428 255 D N -2.389 117.921 120.400 -0.151 0.000 2.592 255 D HA 0.298 4.939 4.640 0.002 0.000 0.263 255 D C -0.308 175.886 176.300 -0.176 0.000 1.132 255 D CA -0.620 53.282 54.000 -0.164 0.000 0.996 255 D CB 0.463 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 0.204 120.530 120.300 0.044 0.000 2.496 256 Y HA 0.073 4.624 4.550 0.001 0.000 0.313 256 Y C 2.124 178.132 175.900 0.179 0.000 1.184 256 Y CA 0.431 58.611 58.100 0.133 0.000 1.275 256 Y CB -0.446 38.072 38.460 0.097 0.000 1.103 256 Y HN 0.386 nan 8.280 nan 0.000 0.513 257 T N -3.293 111.381 114.554 0.201 0.000 2.721 257 T HA -0.210 4.141 4.350 0.002 0.000 0.268 257 T C 0.570 175.381 174.700 0.185 0.000 1.038 257 T CA 1.176 63.373 62.100 0.162 0.000 1.145 257 T CB -0.291 68.633 68.868 0.092 0.000 0.858 257 T HN 0.170 nan 8.240 nan 0.000 0.459 258 D N 3.533 124.050 120.400 0.195 0.000 2.414 258 D HA 0.255 4.896 4.640 0.002 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 0.169 nan 4.420 nan 0.000 0.272 259 P C -2.332 174.868 177.300 -0.168 0.000 1.230 259 P CA -0.945 62.163 63.100 0.014 0.000 0.788 259 P CB -0.118 31.584 31.700 0.004 0.000 0.949 260 P HA 0.266 nan 4.420 nan 0.000 0.276 260 P C -0.913 176.200 177.300 -0.312 0.000 1.244 260 P CA -0.271 62.420 63.100 -0.681 0.000 0.801 260 P CB 1.025 31.950 31.700 -1.292 0.000 1.006 261 K N 1.609 121.879 120.400 -0.218 0.000 2.339 261 K HA 0.424 4.745 4.320 0.002 0.000 0.264 261 K C -0.462 175.937 176.600 -0.334 0.000 0.986 261 K CA -0.794 55.351 56.287 -0.237 0.000 0.866 261 K CB 0.970 33.380 32.500 -0.149 0.000 1.103 261 K HN 0.351 nan 8.250 nan 0.000 0.441 262 M N 3.284 122.664 119.600 -0.368 0.000 2.146 262 M HA 0.255 4.736 4.480 0.002 0.000 0.357 262 M C -1.088 174.883 176.300 -0.548 0.000 1.261 262 M CA -0.081 55.060 55.300 -0.264 0.000 1.106 262 M CB 0.316 32.814 32.600 -0.169 0.000 1.612 262 M HN 0.312 nan 8.290 nan 0.000 0.470 263 Y N 3.704 123.974 120.300 -0.051 0.000 2.328 263 Y HA 0.635 5.186 4.550 0.002 0.000 0.336 263 Y C -0.358 175.461 175.900 -0.134 0.000 0.960 263 Y CA -0.740 57.323 58.100 -0.061 0.000 1.134 263 Y CB 1.240 39.718 38.460 0.030 0.000 1.166 263 Y HN 0.611 nan 8.280 nan 0.000 0.464 264 I N 2.777 123.299 120.570 -0.080 0.000 2.412 264 I HA 0.775 4.946 4.170 0.002 0.000 0.296 264 I C -0.582 175.553 176.117 0.030 0.000 0.987 264 I CA -0.732 60.508 61.300 -0.100 0.000 1.180 264 I CB 1.044 38.916 38.000 -0.214 0.000 1.340 264 I HN 0.756 nan 8.210 nan 0.000 0.455 265 A N 7.844 130.704 122.820 0.067 0.000 2.252 265 A HA 0.457 4.778 4.320 0.002 0.000 0.309 265 A C -0.212 177.391 177.584 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 4.381 4.320 0.002 0.000 0.245 266 K C 0.707 177.321 176.600 0.024 0.000 1.024 266 K CA -0.054 56.243 56.287 0.016 0.000 0.899 266 K CB 0.491 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 0.949 119.663 118.700 0.023 0.000 2.205 267 N HA -0.210 4.531 4.740 0.002 0.000 0.186 267 N C 1.217 176.741 175.510 0.023 0.000 1.015 267 N CA 1.454 54.518 53.050 0.023 0.000 0.862 267 N CB -0.120 38.381 38.487 0.023 0.000 0.986 267 N HN 0.510 nan 8.380 nan 0.000 0.429 268 N N -0.392 118.322 118.700 0.024 0.000 2.331 268 N HA 0.006 4.747 4.740 0.002 0.000 0.180 268 N C 1.240 176.763 175.510 0.022 0.000 1.019 268 N CA 1.487 54.550 53.050 0.022 0.000 0.881 268 N CB -0.244 38.256 38.487 0.022 0.000 0.972 268 N HN 0.243 nan 8.380 nan 0.000 0.435 269 G N -1.317 107.498 108.800 0.025 0.000 2.260 269 G HA2 -0.186 3.775 3.960 0.002 0.000 0.179 269 G HA3 -0.186 3.775 3.960 0.002 0.000 0.179 269 G C -0.990 173.927 174.900 0.028 0.000 1.002 269 G CA -0.087 45.029 45.100 0.026 0.000 0.677 269 G HN 0.344 nan 8.290 nan 0.000 0.486 270 D N 1.275 121.692 120.400 0.029 0.000 2.417 270 D HA 0.383 5.024 4.640 0.002 0.000 0.250 270 D C 0.456 176.781 176.300 0.040 0.000 1.166 270 D CA 0.300 54.319 54.000 0.031 0.000 0.881 270 D CB 2.022 42.842 40.800 0.032 0.000 1.164 270 D HN 0.123 nan 8.370 nan 0.000 0.467 271 V N 4.533 124.472 119.914 0.042 0.000 2.364 271 V HA 0.322 4.443 4.120 0.002 0.000 0.272 271 V C 0.599 176.744 176.094 0.086 0.000 1.036 271 V CA -0.542 61.794 62.300 0.061 0.000 0.880 271 V CB 0.439 32.290 31.823 0.047 0.000 0.991 271 V HN 0.341 nan 8.190 nan 0.000 0.460 272 I N 0.726 121.365 120.570 0.115 0.000 3.067 272 I HA 0.688 4.859 4.170 0.002 0.000 0.312 272 I C -0.230 176.003 176.117 0.194 0.000 1.073 272 I CA -0.858 60.526 61.300 0.140 0.000 1.016 272 I CB 1.709 39.763 38.000 0.090 0.000 1.227 272 I HN 0.364 nan 8.210 nan 0.000 0.456 273 D N 1.083 121.576 120.400 0.155 0.000 2.372 273 D HA 0.017 4.658 4.640 0.002 0.000 0.243 273 D C 0.236 176.480 176.300 -0.093 0.000 1.121 273 D CA 0.214 54.166 54.000 -0.079 0.000 0.898 273 D CB 0.963 41.691 40.800 -0.120 0.000 1.202 273 D HN 0.711 nan 8.370 nan 0.000 0.428 274 Y N 2.241 122.344 120.300 -0.328 0.000 2.242 274 Y HA -0.244 4.307 4.550 0.002 0.000 0.291 274 Y C 2.520 178.344 175.900 -0.127 0.000 1.137 274 Y CA 2.170 60.096 58.100 -0.289 0.000 1.181 274 Y CB -0.119 38.073 38.460 -0.448 0.000 0.989 274 Y HN 0.469 nan 8.280 nan 0.000 0.527 275 S N -1.499 114.151 115.700 -0.084 0.000 2.382 275 S HA -0.216 4.255 4.470 0.002 0.000 0.228 275 S C 1.977 176.541 174.600 -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 -0.049 0.000 0.823 275 S HN 0.615 nan 8.310 nan 0.000 0.469 276 T N -2.222 112.312 114.554 -0.033 0.000 3.035 276 T HA 0.001 4.352 4.350 0.002 0.000 0.268 276 T C 0.588 175.326 174.700 0.065 0.000 1.109 276 T CA 0.088 62.204 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 0.111 4.662 4.550 0.002 0.000 0.330 277 Y C 1.314 177.091 175.900 -0.205 0.000 1.186 277 Y CA -0.627 57.296 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 4.924 4.556 0.002 0.000 0.254 278 H C 0.549 175.476 175.328 -0.668 0.000 1.185 278 H CA 0.129 55.852 56.048 -0.543 0.000 1.029 278 H CB -0.372 29.212 29.762 -0.297 0.000 1.743 278 H HN 0.740 nan 8.280 nan 0.000 0.632 279 G N 1.157 109.066 108.800 -1.486 0.000 2.510 279 G HA2 0.115 4.077 3.960 0.002 0.000 0.280 279 G HA3 0.115 4.077 3.960 0.002 0.000 0.280 279 G C 0.480 175.247 174.900 -0.221 0.000 1.386 279 G CA 0.055 44.681 45.100 -0.790 0.000 1.047 279 G HN 0.310 nan 8.290 nan 0.000 0.527 280 D N -2.452 117.948 120.400 -0.000 0.000 2.369 280 D HA 0.208 4.849 4.640 0.002 0.000 0.211 280 D C 1.492 177.872 176.300 0.133 0.000 1.077 280 D CA 0.783 54.825 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 1.084 nan 8.370 nan 0.000 0.509 281 G N 0.896 109.837 108.800 0.235 0.000 2.258 281 G HA2 -0.399 3.562 3.960 0.002 0.000 0.233 281 G HA3 -0.399 3.562 3.960 0.002 0.000 0.233 281 G C 1.341 176.295 174.900 0.090 0.000 1.006 281 G CA 0.888 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 -0.084 4.267 4.350 0.002 0.000 0.269 282 T C 1.727 176.460 174.700 0.054 0.000 1.052 282 T CA 2.080 64.214 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 0.390 120.838 120.400 0.080 0.000 2.339 283 D HA 0.117 4.758 4.640 0.002 0.000 0.217 283 D C 0.668 176.995 176.300 0.044 0.000 1.050 283 D CA -0.128 53.913 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 0.598 121.829 121.223 0.014 0.000 2.352 284 L HA 0.409 4.750 4.340 0.002 0.000 0.269 284 L C -2.284 174.581 176.870 -0.008 0.000 1.034 284 L CA -2.229 52.583 54.840 -0.046 0.000 0.806 284 L CB 1.496 43.454 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 -0.217 62.893 63.100 0.017 0.000 0.780 285 P CB 0.406 32.123 31.700 0.028 0.000 0.898 286 D N -0.074 120.337 120.400 0.018 0.000 2.312 286 D HA -0.037 4.604 4.640 0.002 0.000 0.211 286 D C 0.422 176.732 176.300 0.017 0.000 0.964 286 D CA 0.613 54.623 54.000 0.018 0.000 0.877 286 D CB -0.373 40.436 40.800 0.016 0.000 0.924 286 D HN 0.189 nan 8.370 nan 0.000 0.515 287 V N -3.006 116.917 119.914 0.015 0.000 2.789 287 V HA 0.508 4.629 4.120 0.002 0.000 0.311 287 V C -0.743 175.361 176.094 0.017 0.000 1.073 287 V CA -1.390 60.916 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 2.643 123.152 120.500 0.014 0.000 2.239 288 R HA 0.553 4.894 4.340 0.002 0.000 0.332 288 R C -0.265 176.017 176.300 -0.030 0.000 0.988 288 R CA 0.087 56.201 56.100 0.024 0.000 0.859 288 R CB 1.243 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 1.696 116.233 114.554 -0.028 0.000 2.910 289 T HA 0.543 4.894 4.350 0.002 0.000 0.323 289 T C 0.169 174.836 174.700 -0.055 0.000 1.091 289 T CA -0.731 61.338 62.100 -0.050 0.000 0.960 289 T CB 1.368 70.183 68.868 -0.088 0.000 1.024 289 T HN 0.523 nan 8.240 nan 0.000 0.509 290 A N 3.833 126.557 122.820 -0.160 0.000 2.302 290 A HA 0.796 5.117 4.320 0.002 0.000 0.285 290 A C 0.202 177.710 177.584 -0.127 0.000 1.105 290 A CA -0.961 50.863 52.037 -0.356 0.000 0.816 290 A CB 0.745 19.387 19.000 -0.596 0.000 1.067 290 A HN 1.023 nan 8.150 nan 0.000 0.489 291 K N -0.168 120.103 120.400 -0.215 0.000 2.532 291 K HA 0.644 4.965 4.320 0.002 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 2.799 117.195 114.554 -0.262 0.000 2.772 292 T HA 0.406 4.757 4.350 0.002 0.000 0.288 292 T C -0.526 173.873 174.700 -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 69.096 68.868 -0.256 0.000 0.933 292 T HN 0.375 nan 8.240 nan 0.000 0.447 293 L N 3.611 124.522 121.223 -0.519 0.000 2.329 293 L HA 0.640 4.981 4.340 0.002 0.000 0.279 293 L C -1.069 175.332 176.870 -0.781 0.000 1.014 293 L CA -0.936 53.558 54.840 -0.577 0.000 0.814 293 L CB 1.267 43.120 42.059 -0.342 0.000 1.257 293 L HN 0.565 nan 8.230 nan 0.000 0.424 294 F N 2.095 121.815 119.950 -0.383 0.000 2.444 294 F HA 0.530 5.058 4.527 0.002 0.000 0.342 294 F C -0.515 175.097 175.800 -0.313 0.000 1.121 294 F CA -0.628 57.200 58.000 -0.286 0.000 0.997 294 F CB 1.173 39.915 39.000 -0.429 0.000 1.130 294 F HN 0.158 nan 8.300 nan 0.000 0.454 295 Y N 0.878 121.416 120.300 0.396 0.000 2.499 295 Y HA 0.428 4.979 4.550 0.002 0.000 0.347 295 Y C -0.424 175.659 175.900 0.304 0.000 0.987 295 Y CA -1.319 56.951 58.100 0.284 0.000 1.044 295 Y CB 1.511 40.076 38.460 0.176 0.000 1.245 295 Y HN 0.428 nan 8.280 nan 0.000 0.461 296 D N 2.066 122.689 120.400 0.371 0.000 2.198 296 D HA 0.311 4.952 4.640 0.002 0.000 0.245 296 D C -0.233 176.163 176.300 0.160 0.000 1.079 296 D CA -0.581 53.543 54.000 0.206 0.000 0.854 296 D CB 1.050 41.936 40.800 0.144 0.000 1.148 296 D HN 0.364 nan 8.370 nan 0.000 0.456 297 R N 1.831 122.394 120.500 0.105 0.000 2.570 297 R HA 0.074 4.415 4.340 0.002 0.000 0.277 297 R C 0.415 176.759 176.300 0.073 0.000 1.039 297 R CA -0.404 55.746 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 1.504 121.952 120.400 0.079 0.000 2.369 298 D HA -0.047 4.594 4.640 0.002 0.000 0.241 298 D C 0.177 176.524 176.300 0.078 0.000 1.271 298 D CA -0.368 53.688 54.000 0.093 0.000 0.942 298 D CB 0.439 41.319 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 -0.160 4.481 4.640 0.002 0.000 0.201 299 D C 1.802 178.055 176.300 -0.078 0.000 0.980 299 D CA 1.147 55.121 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 0.487 nan 8.370 nan 0.000 0.472 300 H N -0.653 118.420 119.070 0.005 0.000 2.423 300 H HA 0.045 4.602 4.556 0.002 0.000 0.297 300 H C 1.762 177.094 175.328 0.007 0.000 1.075 300 H CA 1.340 57.391 56.048 0.005 0.000 1.342 300 H CB 0.351 30.114 29.762 0.003 0.000 1.395 300 H HN 0.329 nan 8.280 nan 0.000 0.530 301 G N 0.567 109.446 108.800 0.130 0.000 2.213 301 G HA2 -0.243 3.718 3.960 0.002 0.000 0.226 301 G HA3 -0.243 3.718 3.960 0.002 0.000 0.226 301 G C -0.022 174.920 174.900 0.071 0.000 0.992 301 G CA -0.051 45.095 45.100 0.077 0.000 0.632 301 G HN 0.290 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 5.239 4.740 0.002 0.000 0.266 302 N C -2.244 173.287 175.510 0.035 0.000 1.196 302 N CA -0.948 52.127 53.050 0.041 0.000 0.947 302 N CB 0.690 39.182 38.487 0.007 0.000 1.098 302 N HN 0.190 nan 8.380 nan 0.000 0.450 303 P HA 0.159 nan 4.420 nan 0.000 0.272 303 P C -2.380 174.913 177.300 -0.011 0.000 1.223 303 P CA -0.865 62.257 63.100 0.036 0.000 0.784 303 P CB -0.372 31.359 31.700 0.052 0.000 0.923 304 P HA 0.083 nan 4.420 nan 0.000 0.268 304 P C -0.002 177.201 177.300 -0.162 0.000 1.204 304 P CA 0.103 63.115 63.100 -0.146 0.000 0.768 304 P CB 0.501 32.015 31.700 -0.311 0.000 0.842 305 E N 1.966 122.072 120.200 -0.156 0.000 2.418 305 E HA -0.045 4.306 4.350 0.002 0.000 0.261 305 E C 1.114 177.593 176.600 -0.200 0.000 1.070 305 E CA -0.573 55.741 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 0.370 nan 8.360 nan 0.000 0.439 306 L N 3.631 124.738 121.223 -0.192 0.000 2.042 306 L HA -0.202 4.139 4.340 0.002 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 -1.246 40.720 42.059 -0.154 0.000 0.893 306 L HN 0.748 nan 8.230 nan 0.000 0.432 307 S N -0.932 114.696 115.700 -0.119 0.000 2.400 307 S HA -0.193 4.278 4.470 0.002 0.000 0.232 307 S C 1.917 176.464 174.600 -0.089 0.000 1.025 307 S CA 1.691 59.841 58.200 -0.084 0.000 0.993 307 S CB -1.213 61.950 63.200 -0.062 0.000 0.808 307 S HN 0.707 nan 8.310 nan 0.000 0.478 308 T N 0.341 114.820 114.554 -0.125 0.000 2.904 308 T HA 0.188 4.539 4.350 0.002 0.000 0.267 308 T C 1.812 176.435 174.700 -0.129 0.000 1.059 308 T CA 0.830 62.852 62.100 -0.132 0.000 1.137 308 T CB -0.695 68.065 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 4.084 4.170 0.002 0.000 0.245 309 I C 2.854 178.953 176.117 -0.031 0.000 1.102 309 I CA 1.274 62.510 61.300 -0.108 0.000 1.385 309 I CB -0.342 37.522 38.000 -0.228 0.000 1.064 309 I HN 0.236 nan 8.210 nan 0.000 0.414 310 K N 0.879 121.249 120.400 -0.051 0.000 2.059 310 K HA -0.271 4.050 4.320 0.002 0.000 0.212 310 K C 2.186 178.796 176.600 0.017 0.000 1.050 310 K CA 2.053 58.335 56.287 -0.009 0.000 0.927 310 K CB -0.333 32.155 32.500 -0.020 0.000 0.714 310 K HN 0.204 nan 8.250 nan 0.000 0.447 311 V N 1.278 121.199 119.914 0.010 0.000 2.407 311 V HA -0.200 3.921 4.120 0.002 0.000 0.248 311 V C 1.750 177.873 176.094 0.047 0.000 1.055 311 V CA 2.318 64.632 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 4.418 4.350 0.002 0.000 0.196 312 E C 1.441 178.098 176.600 0.096 0.000 1.066 312 E CA 0.644 57.095 56.400 0.085 0.000 0.871 312 E CB 0.070 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 4.352 4.170 0.002 0.000 0.327 313 I C -0.438 175.731 176.117 0.087 0.000 1.422 313 I CA 0.027 61.392 61.300 0.109 0.000 1.150 313 I CB 0.556 38.632 38.000 0.126 0.000 1.192 313 I HN -0.128 nan 8.210 nan 0.000 0.440 314 S N 3.855 119.595 115.700 0.066 0.000 2.565 314 S HA 0.301 4.772 4.470 0.002 0.000 0.276 314 S C -2.273 172.355 174.600 0.046 0.000 1.326 314 S CA -0.757 57.473 58.200 0.050 0.000 1.045 314 S CB 0.751 63.974 63.200 0.038 0.000 0.918 314 S HN 0.222 nan 8.310 nan 0.000 0.505 315 P HA 0.195 nan 4.420 nan 0.000 0.277 315 P C -0.663 176.651 177.300 0.024 0.000 1.240 315 P CA -0.520 62.597 63.100 0.028 0.000 0.798 315 P CB 0.682 32.398 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 0.360 4.831 4.470 0.002 0.000 0.276 316 S C 0.211 174.821 174.600 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 63.069 63.200 0.012 0.000 0.991 316 S HN 0.541 nan 8.310 nan 0.000 0.533 317 T N 0.289 114.854 114.554 0.019 0.000 2.825 317 T HA 0.287 4.638 4.350 0.002 0.000 0.270 317 T C 0.054 174.769 174.700 0.024 0.000 0.919 317 T CA -0.498 61.616 62.100 0.023 0.000 1.159 317 T CB -1.436 67.446 68.868 0.024 0.000 0.889 317 T HN 0.481 nan 8.240 nan 0.000 0.565 318 I N 3.605 124.191 120.570 0.028 0.000 2.421 318 I HA 0.262 4.433 4.170 0.002 0.000 0.291 318 I C 0.132 176.279 176.117 0.049 0.000 1.089 318 I CA -0.189 61.132 61.300 0.034 0.000 1.354 318 I CB 0.347 38.369 38.000 0.036 0.000 1.413 318 I HN 0.351 nan 8.210 nan 0.000 0.513 319 V N 5.690 125.631 119.914 0.045 0.000 2.540 319 V HA 0.389 4.510 4.120 0.002 0.000 0.302 319 V C 0.231 176.353 176.094 0.047 0.000 1.035 319 V CA -0.512 61.817 62.300 0.049 0.000 0.873 319 V CB 2.319 34.159 31.823 0.028 0.000 0.992 319 V HN 0.778 nan 8.190 nan 0.000 0.428 320 T N 5.309 119.909 114.554 0.076 0.000 2.904 320 T HA 0.452 4.803 4.350 0.002 0.000 0.290 320 T C -0.070 174.610 174.700 -0.034 0.000 1.018 320 T CA -0.336 61.791 62.100 0.045 0.000 1.075 320 T CB 0.644 69.557 68.868 0.076 0.000 0.986 320 T HN 0.570 nan 8.240 nan 0.000 0.523 321 R N 1.986 122.470 120.500 -0.027 0.000 2.473 321 R HA 0.459 4.800 4.340 0.002 0.000 0.303 321 R C -1.561 174.750 176.300 0.018 0.000 1.002 321 R CA -0.529 55.551 56.100 -0.034 0.000 0.884 321 R CB 0.621 30.912 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 4.860 4.340 0.002 0.000 0.284 322 L C -0.743 176.169 176.870 0.070 0.000 1.013 322 L CA -0.922 53.999 54.840 0.135 0.000 0.819 322 L CB 1.760 43.942 42.059 0.206 0.000 1.227 322 L HN 0.511 nan 8.230 nan 0.000 0.417 323 I N 4.771 125.357 120.570 0.026 0.000 2.355 323 I HA 0.483 4.654 4.170 0.002 0.000 0.288 323 I C -0.419 175.684 176.117 -0.023 0.000 0.999 323 I CA -0.132 61.116 61.300 -0.087 0.000 1.163 323 I CB 0.928 38.957 38.000 0.047 0.000 1.316 323 I HN 0.306 nan 8.210 nan 0.000 0.454 324 F N 3.068 123.000 119.950 -0.031 0.000 2.662 324 F HA 0.609 5.137 4.527 0.002 0.000 0.312 324 F C -0.450 175.329 175.800 -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 1.086 119.911 118.700 0.208 0.000 2.479 325 N HA 0.076 4.817 4.740 0.002 0.000 0.257 325 N C -0.585 175.026 175.510 0.168 0.000 1.232 325 N CA -0.176 52.946 53.050 0.120 0.000 0.920 325 N CB 0.757 39.296 38.487 0.085 0.000 1.105 325 N HN 0.717 nan 8.380 nan 0.000 0.444 326 Q N 1.425 121.271 119.800 0.078 0.000 2.271 326 Q HA 0.023 4.364 4.340 0.002 0.000 0.273 326 Q C -0.632 175.401 176.000 0.054 0.000 1.051 326 Q CA 0.151 55.989 55.803 0.058 0.000 0.901 326 Q CB 0.144 28.889 28.738 0.012 0.000 1.174 326 Q HN 0.313 nan 8.270 nan 0.000 0.385 327 N N 2.809 121.538 118.700 0.048 0.000 2.408 327 N HA -0.006 4.735 4.740 0.002 0.000 0.257 327 N C 0.113 175.625 175.510 0.003 0.000 1.064 327 N CA 0.001 53.063 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 3.313 123.521 120.200 0.013 0.000 2.347 328 E HA -0.101 4.250 4.350 0.002 0.000 0.196 328 E C 1.063 177.672 176.600 0.015 0.000 1.008 328 E CA 0.646 57.057 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 0.199 121.427 121.223 0.008 0.000 2.109 329 L HA 0.067 4.408 4.340 0.002 0.000 0.207 329 L C 1.332 178.204 176.870 0.005 0.000 1.086 329 L CA 0.735 55.579 54.840 0.008 0.000 0.760 329 L CB 0.229 42.290 42.059 0.003 0.000 0.910 329 L HN 0.164 nan 8.230 nan 0.000 0.437 330 L N 0.529 121.747 121.223 -0.008 0.000 2.514 330 L HA 0.388 4.729 4.340 0.002 0.000 0.257 330 L C -2.555 174.279 176.870 -0.061 0.000 1.101 330 L CA -1.661 53.168 54.840 -0.018 0.000 0.911 330 L CB 1.452 43.503 42.059 -0.013 0.000 1.162 330 L HN -0.197 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 62.962 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 3.776 124.669 121.223 -0.550 0.000 2.365 332 L HA 0.524 4.865 4.340 0.002 0.000 0.273 332 L C -0.440 176.085 176.870 -0.575 0.000 1.000 332 L CA -0.676 53.896 54.840 -0.446 0.000 0.819 332 L CB 1.034 43.032 42.059 -0.102 0.000 1.284 332 L HN 0.344 nan 8.230 nan 0.000 0.418 333 Y N 0.601 120.914 120.300 0.022 0.000 2.630 333 Y HA 0.545 5.096 4.550 0.002 0.000 0.337 333 Y C 0.138 176.024 175.900 -0.024 0.000 1.051 333 Y CA -1.358 56.737 58.100 -0.009 0.000 1.121 333 Y CB 1.112 39.564 38.460 -0.012 0.000 1.299 333 Y HN 0.101 nan 8.280 nan 0.000 0.498 334 V N 2.609 122.591 119.914 0.113 0.000 2.694 334 V HA -0.067 4.054 4.120 0.002 0.000 0.306 334 V C -0.170 175.885 176.094 -0.066 0.000 1.054 334 V CA 0.021 62.316 62.300 -0.009 0.000 1.161 334 V CB -0.353 31.446 31.823 -0.040 0.000 0.916 334 V HN 0.916 nan 8.190 nan 0.000 0.490 335 N N 2.750 121.374 118.700 -0.126 0.000 2.725 335 N HA -0.149 4.592 4.740 0.002 0.000 0.256 335 N C -0.761 174.744 175.510 -0.008 0.000 1.087 335 N CA 0.724 53.637 53.050 -0.228 0.000 0.690 335 N CB -0.763 37.204 38.487 -0.866 0.000 0.891 335 N HN 0.818 nan 8.380 nan 0.000 0.553 336 D N 0.634 121.088 120.400 0.089 0.000 2.757 336 D HA 0.391 5.032 4.640 0.002 0.000 0.249 336 D C -0.091 176.303 176.300 0.156 0.000 1.168 336 D CA -0.439 53.634 54.000 0.122 0.000 0.870 336 D CB 1.172 42.046 40.800 0.123 0.000 1.411 336 D HN 0.126 nan 8.370 nan 0.000 0.525 337 L N 3.195 124.498 121.223 0.134 0.000 2.456 337 L HA 0.312 4.653 4.340 0.002 0.000 0.277 337 L C 0.219 177.178 176.870 0.148 0.000 1.124 337 L CA -0.419 54.505 54.840 0.141 0.000 0.880 337 L CB 0.215 42.328 42.059 0.089 0.000 1.192 337 L HN 0.143 nan 8.230 nan 0.000 0.463 338 V N -0.628 119.409 119.914 0.206 0.000 2.962 338 V HA 0.627 4.748 4.120 0.002 0.000 0.313 338 V C -1.014 175.193 176.094 0.188 0.000 1.099 338 V CA -0.876 61.531 62.300 0.179 0.000 0.971 338 V CB 2.668 34.590 31.823 0.163 0.000 1.028 338 V HN 0.450 nan 8.190 nan 0.000 0.430 339 D N 2.922 123.360 120.400 0.062 0.000 2.471 339 D HA 0.642 5.283 4.640 0.002 0.000 0.245 339 D C -0.806 175.411 176.300 -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 42.861 40.800 -0.029 0.000 1.123 339 D HN 0.595 nan 8.370 nan 0.000 0.540 340 I N 1.436 121.839 120.570 -0.278 0.000 2.377 340 I HA 0.326 4.497 4.170 0.002 0.000 0.293 340 I C -0.512 175.494 176.117 -0.185 0.000 0.987 340 I CA -0.628 60.486 61.300 -0.311 0.000 1.185 340 I CB 1.481 39.074 38.000 -0.678 0.000 1.341 340 I HN 0.184 nan 8.210 nan 0.000 0.455 341 W N 7.159 128.442 121.300 -0.028 0.000 2.308 341 W HA 0.354 5.015 4.660 0.002 0.000 0.311 341 W C -0.932 175.651 176.519 0.107 0.000 1.088 341 W CA -0.436 56.934 57.345 0.041 0.000 1.309 341 W CB 0.853 30.310 29.460 -0.006 0.000 1.229 341 W HN 0.294 nan 8.180 nan 0.000 0.427 342 Y N 4.247 124.718 120.300 0.285 0.000 2.327 342 Y HA 0.197 4.748 4.550 0.002 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 0.832 39.308 38.460 0.027 0.000 1.132 342 Y HN 0.513 nan 8.280 nan 0.000 0.455 343 E N 4.210 124.205 120.200 -0.342 0.000 2.476 343 E HA -0.235 4.116 4.350 0.002 0.000 0.251 343 E C 1.051 177.612 176.600 -0.064 0.000 1.130 343 E CA 1.402 57.610 56.400 -0.319 0.000 0.736 343 E CB -1.504 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 -0.641 108.206 108.800 0.078 0.000 2.195 344 G HA2 -0.334 3.627 3.960 0.002 0.000 0.246 344 G HA3 -0.334 3.627 3.960 0.002 0.000 0.246 344 G C 0.183 175.281 174.900 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 -0.179 120.382 120.400 0.268 0.000 2.207 345 K HA 0.710 5.031 4.320 0.002 0.000 0.255 345 K C -0.733 175.724 176.600 -0.239 0.000 0.941 345 K CA -1.008 55.292 56.287 0.022 0.000 0.825 345 K CB 2.511 34.934 32.500 -0.130 0.000 1.119 345 K HN 0.107 nan 8.250 nan 0.000 0.430 346 L N 3.225 123.996 121.223 -0.754 0.000 2.289 346 L HA 0.376 4.717 4.340 0.002 0.000 0.285 346 L C -1.593 174.842 176.870 -0.725 0.000 1.049 346 L CA -0.104 54.085 54.840 -1.084 0.000 0.804 346 L CB 0.320 41.436 42.059 -1.572 0.000 1.195 346 L HN 0.460 nan 8.230 nan 0.000 0.428 347 Y N 2.720 122.855 120.300 -0.275 0.000 2.376 347 Y HA 0.546 5.097 4.550 0.002 0.000 0.340 347 Y C 0.128 176.096 175.900 0.114 0.000 0.965 347 Y CA -0.624 57.479 58.100 0.005 0.000 1.078 347 Y CB 2.185 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 1.924 117.805 115.700 0.302 0.000 2.456 348 S HA 0.834 5.305 4.470 0.002 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 1.211 64.471 63.200 0.099 0.000 0.995 348 S HN 1.020 nan 8.310 nan 0.000 0.468 349 G N 1.926 110.938 108.800 0.353 0.000 2.529 349 G HA2 0.566 4.527 3.960 0.002 0.000 0.238 349 G HA3 0.566 4.527 3.960 0.002 0.000 0.238 349 G C -1.821 173.215 174.900 0.226 0.000 1.207 349 G CA -0.565 44.586 45.100 0.085 0.000 0.928 349 G HN 0.702 nan 8.290 nan 0.000 0.495 350 Y N -1.073 119.118 120.300 -0.183 0.000 2.644 350 Y HA 0.797 5.348 4.550 0.002 0.000 0.338 350 Y C -0.790 175.072 175.900 -0.063 0.000 1.119 350 Y CA -1.728 56.345 58.100 -0.044 0.000 1.060 350 Y CB 1.513 39.924 38.460 -0.082 0.000 1.294 350 Y HN 0.380 nan 8.280 nan 0.000 0.472 351 I N 3.002 123.526 120.570 -0.077 0.000 2.308 351 I HA 0.248 4.419 4.170 0.002 0.000 0.293 351 I C 0.830 176.735 176.117 -0.355 0.000 1.078 351 I CA 0.097 61.289 61.300 -0.180 0.000 1.292 351 I CB 0.282 38.272 38.000 -0.016 0.000 1.423 351 I HN 1.018 nan 8.210 nan 0.000 0.493 352 A N 4.934 127.370 122.820 -0.640 0.000 1.943 352 A HA 0.059 4.380 4.320 0.002 0.000 0.213 352 A C 0.752 178.201 177.584 -0.225 0.000 1.181 352 A CA 0.900 52.570 52.037 -0.611 0.000 0.653 352 A CB 0.164 18.437 19.000 -1.212 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 -0.095 0.000 2.579 353 D HA 0.525 5.166 4.640 0.002 0.000 0.257 353 D C -1.116 175.287 176.300 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 42.555 40.800 0.330 0.000 1.431 353 D HN 0.148 nan 8.370 nan 0.000 0.454 354 R N 1.241 121.889 120.500 0.245 0.000 2.512 354 R HA 0.479 4.820 4.340 0.002 0.000 0.291 354 R C -1.944 174.334 176.300 -0.037 0.000 1.097 354 R CA -0.648 55.501 56.100 0.081 0.000 0.940 354 R CB 1.499 31.821 30.300 0.037 0.000 1.198 354 R HN 0.192 nan 8.270 nan 0.000 0.429 355 V N 5.539 125.256 119.914 -0.329 0.000 2.364 355 V HA 0.383 4.504 4.120 0.002 0.000 0.272 355 V C -0.654 175.255 176.094 -0.308 0.000 1.036 355 V CA -0.465 61.419 62.300 -0.694 0.000 0.880 355 V CB 1.276 32.132 31.823 -1.611 0.000 0.991 355 V HN 0.630 nan 8.190 nan 0.000 0.460 356 K N 5.536 125.853 120.400 -0.138 0.000 2.264 356 K HA 0.432 4.753 4.320 0.002 0.000 0.277 356 K C 0.089 176.767 176.600 0.130 0.000 1.067 356 K CA -0.175 56.160 56.287 0.079 0.000 0.900 356 K CB 1.459 34.123 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 4.658 4.350 0.002 0.000 0.284 357 T C 1.002 175.413 174.700 -0.483 0.000 1.041 357 T CA -0.797 61.104 62.100 -0.332 0.000 1.007 357 T CB 1.358 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 -0.432 119.281 120.200 -0.813 0.000 2.208 358 E HA 0.052 4.403 4.350 0.002 0.000 0.193 358 E C 0.928 177.127 176.600 -0.668 0.000 0.988 358 E CA 1.060 56.991 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 0.055 119.901 119.950 -0.174 0.000 2.399 359 F HA 0.214 4.742 4.527 0.002 0.000 0.282 359 F C 1.070 176.824 175.800 -0.077 0.000 1.027 359 F CA 0.109 58.046 58.000 -0.105 0.000 1.333 359 F CB 0.033 38.974 39.000 -0.100 0.000 1.132 359 F HN -0.210 nan 8.300 nan 0.000 0.590 360 N N -1.224 117.528 118.700 0.086 0.000 2.545 360 N HA 0.238 4.979 4.740 0.002 0.000 0.289 360 N C -1.815 173.685 175.510 -0.016 0.000 1.279 360 N CA -0.666 52.402 53.050 0.031 0.000 0.824 360 N CB 1.493 39.996 38.487 0.027 0.000 1.395 360 N HN -0.153 nan 8.380 nan 0.000 0.526 361 D N 0.782 121.175 120.400 -0.012 0.000 2.469 361 D HA 0.352 4.993 4.640 0.002 0.000 0.251 361 D C -1.187 175.086 176.300 -0.046 0.000 1.173 361 D CA -0.230 53.753 54.000 -0.027 0.000 0.882 361 D CB 0.810 41.616 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 4.928 4.340 0.002 0.000 0.276 362 R C -0.556 175.655 176.300 -0.147 0.000 0.978 362 R CA -0.913 55.118 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 2.595 123.646 121.223 -0.287 0.000 2.322 363 L HA 0.577 4.918 4.340 0.002 0.000 0.269 363 L C -0.050 176.612 176.870 -0.346 0.000 1.012 363 L CA -0.658 53.985 54.840 -0.328 0.000 0.815 363 L CB 1.467 43.227 42.059 -0.497 0.000 1.295 363 L HN 0.611 nan 8.230 nan 0.000 0.438 364 I N 2.070 122.530 120.570 -0.184 0.000 2.437 364 I HA 0.226 4.398 4.170 0.002 0.000 0.279 364 I C -0.727 175.254 176.117 -0.226 0.000 1.028 364 I CA -0.445 60.768 61.300 -0.144 0.000 1.142 364 I CB 1.354 39.353 38.000 -0.001 0.000 1.266 364 I HN 0.338 nan 8.210 nan 0.000 0.461 365 F N 8.138 127.896 119.950 -0.320 0.000 2.410 365 F HA 0.572 5.100 4.527 0.002 0.000 0.348 365 F C -0.606 175.040 175.800 -0.255 0.000 1.106 365 F CA -0.343 57.509 58.000 -0.246 0.000 1.163 365 F CB 1.020 40.015 39.000 -0.008 0.000 1.129 365 F HN 0.051 nan 8.300 nan 0.000 0.516 366 V N 6.386 125.612 119.914 -1.147 0.000 2.443 366 V HA 0.196 4.317 4.120 0.002 0.000 0.293 366 V C -0.254 175.275 176.094 -0.940 0.000 1.021 366 V CA -1.020 60.747 62.300 -0.888 0.000 0.848 366 V CB 1.317 32.733 31.823 -0.678 0.000 0.998 366 V HN 0.808 nan 8.190 nan 0.000 0.424 367 E N 2.522 122.308 120.200 -0.690 0.000 2.384 367 E HA 0.149 4.500 4.350 0.002 0.000 0.266 367 E C 0.471 177.011 176.600 -0.100 0.000 1.012 367 E CA -0.005 56.218 56.400 -0.296 0.000 0.901 367 E CB 0.936 30.649 29.700 0.022 0.000 0.967 367 E HN 0.682 nan 8.360 nan 0.000 0.435 368 S N 2.560 118.255 115.700 -0.009 0.000 2.540 368 S HA 0.251 4.722 4.470 0.002 0.000 0.218 368 S C 0.601 175.220 174.600 0.032 0.000 0.977 368 S CA 0.131 58.352 58.200 0.035 0.000 0.918 368 S CB 0.504 63.735 63.200 0.053 0.000 0.806 368 S HN 0.929 nan 8.310 nan 0.000 0.496 369 G N 2.128 110.951 108.800 0.039 0.000 2.525 369 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 369 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 369 G C -0.273 174.644 174.900 0.027 0.000 1.238 369 G CA 0.017 45.139 45.100 0.036 0.000 0.926 369 G HN 0.341 nan 8.290 nan 0.000 0.574 370 D N -0.768 119.644 120.400 0.019 0.000 2.708 370 D HA -0.151 4.490 4.640 0.002 0.000 0.236 370 D C 1.322 177.628 176.300 0.010 0.000 1.146 370 D CA 1.878 55.885 54.000 0.012 0.000 0.662 370 D CB -0.503 40.302 40.800 0.009 0.000 1.059 370 D HN 0.770 nan 8.370 nan 0.000 0.428 371 K N -0.465 119.940 120.400 0.008 0.000 2.007 371 K HA 0.012 4.333 4.320 0.002 0.000 0.206 371 K C -0.846 175.752 176.600 -0.004 0.000 1.047 371 K CA 0.755 57.041 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 0.338 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