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 2fmq_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.721 174.700 0.034 0.000 1.109 10 T CA 0.000 62.113 62.100 0.021 0.000 1.349 10 T CB 0.000 68.881 68.868 0.021 0.000 0.612 11 L N 0.507 121.750 121.223 0.034 0.000 2.127 11 L HA 0.060 4.095 4.340 -0.509 0.000 0.211 11 L C 1.393 178.311 176.870 0.080 0.000 1.089 11 L CA 1.109 55.978 54.840 0.049 0.000 0.757 11 L CB -0.348 41.736 42.059 0.040 0.000 0.899 11 L HN 0.468 nan 8.230 nan 0.000 0.434 12 N N -0.123 118.628 118.700 0.085 0.000 2.480 12 N HA 0.124 4.559 4.740 -0.509 0.000 0.281 12 N C 1.350 176.900 175.510 0.067 0.000 1.381 12 N CA 0.479 53.591 53.050 0.102 0.000 0.903 12 N CB 1.071 39.630 38.487 0.120 0.000 1.274 12 N HN 0.150 nan 8.380 nan 0.000 0.505 13 G N 0.755 109.592 108.800 0.062 0.000 2.442 13 G HA2 -0.234 3.421 3.960 -0.509 0.000 0.219 13 G HA3 -0.234 3.421 3.960 -0.509 0.000 0.219 13 G C 1.485 176.394 174.900 0.015 0.000 1.141 13 G CA 1.146 46.267 45.100 0.036 0.000 0.763 13 G HN 0.392 nan 8.290 nan 0.000 0.554 14 G N 1.016 109.865 108.800 0.082 0.000 2.421 14 G HA2 -0.175 3.479 3.960 -0.509 0.000 0.216 14 G HA3 -0.175 3.479 3.960 -0.509 0.000 0.216 14 G C 1.774 176.396 174.900 -0.463 0.000 1.171 14 G CA 0.862 45.996 45.100 0.057 0.000 0.775 14 G HN 0.451 nan 8.290 nan 0.000 0.543 15 I N 1.472 121.854 120.570 -0.313 0.000 2.252 15 I HA -0.166 3.699 4.170 -0.509 0.000 0.245 15 I C 3.234 179.199 176.117 -0.253 0.000 1.102 15 I CA 1.742 62.807 61.300 -0.391 0.000 1.385 15 I CB -0.546 37.403 38.000 -0.086 0.000 1.064 15 I HN 0.339 nan 8.210 nan 0.000 0.414 16 T N -2.191 112.286 114.554 -0.127 0.000 2.821 16 T HA -0.157 3.887 4.350 -0.509 0.000 0.267 16 T C 1.530 176.172 174.700 -0.098 0.000 1.046 16 T CA 1.330 63.383 62.100 -0.079 0.000 1.139 16 T CB -0.399 68.452 68.868 -0.027 0.000 0.871 16 T HN 0.184 nan 8.240 nan 0.000 0.454 17 D N 0.973 121.302 120.400 -0.118 0.000 2.117 17 D HA -0.047 4.288 4.640 -0.509 0.000 0.197 17 D C 2.018 178.231 176.300 -0.146 0.000 0.987 17 D CA 1.173 55.114 54.000 -0.100 0.000 0.829 17 D CB -0.467 40.287 40.800 -0.077 0.000 0.961 17 D HN 0.446 nan 8.370 nan 0.000 0.460 18 M N 0.225 119.671 119.600 -0.258 0.000 2.065 18 M HA -0.181 3.993 4.480 -0.509 0.000 0.259 18 M C 1.972 178.128 176.300 -0.240 0.000 1.069 18 M CA 1.435 56.564 55.300 -0.284 0.000 1.110 18 M CB -0.120 32.196 32.600 -0.472 0.000 1.328 18 M HN -0.027 nan 8.290 nan 0.000 0.405 19 L N -0.416 120.683 121.223 -0.206 0.000 2.083 19 L HA -0.197 3.838 4.340 -0.509 0.000 0.209 19 L C 2.348 179.120 176.870 -0.164 0.000 1.083 19 L CA 1.659 56.393 54.840 -0.177 0.000 0.752 19 L CB -1.115 40.932 42.059 -0.021 0.000 0.899 19 L HN 0.383 nan 8.230 nan 0.000 0.433 20 T N -1.131 113.368 114.554 -0.091 0.000 2.821 20 T HA -0.224 3.821 4.350 -0.509 0.000 0.267 20 T C 1.788 176.474 174.700 -0.023 0.000 1.046 20 T CA 1.386 63.467 62.100 -0.031 0.000 1.139 20 T CB -0.083 68.779 68.868 -0.010 0.000 0.871 20 T HN 0.373 nan 8.240 nan 0.000 0.454 21 E N 0.469 120.629 120.200 -0.067 0.000 2.150 21 E HA -0.028 4.017 4.350 -0.509 0.000 0.193 21 E C 2.022 178.591 176.600 -0.052 0.000 0.985 21 E CA 0.563 56.941 56.400 -0.036 0.000 0.814 21 E CB -0.119 29.547 29.700 -0.056 0.000 0.752 21 E HN 0.435 nan 8.360 nan 0.000 0.466 22 L N 0.125 121.214 121.223 -0.223 0.000 2.109 22 L HA -0.068 3.967 4.340 -0.509 0.000 0.207 22 L C 2.597 179.370 176.870 -0.162 0.000 1.086 22 L CA 0.858 55.473 54.840 -0.376 0.000 0.760 22 L CB -0.366 41.072 42.059 -1.035 0.000 0.910 22 L HN 0.195 nan 8.230 nan 0.000 0.437 23 A N 0.373 123.143 122.820 -0.084 0.000 1.877 23 A HA -0.214 3.801 4.320 -0.509 0.000 0.216 23 A C 2.030 179.850 177.584 0.393 0.000 1.186 23 A CA 1.858 54.064 52.037 0.282 0.000 0.620 23 A CB -0.583 18.544 19.000 0.211 0.000 0.822 23 A HN 0.417 nan 8.150 nan 0.000 0.443 24 N N -0.992 117.863 118.700 0.258 0.000 2.223 24 N HA -0.148 4.287 4.740 -0.509 0.000 0.185 24 N C 1.427 177.025 175.510 0.145 0.000 1.016 24 N CA 1.538 54.700 53.050 0.186 0.000 0.863 24 N CB -0.595 37.973 38.487 0.135 0.000 0.983 24 N HN 0.610 nan 8.380 nan 0.000 0.429 25 F N 2.443 122.418 119.950 0.041 0.000 2.113 25 F HA -0.094 4.127 4.527 -0.510 0.000 0.297 25 F C 2.133 177.967 175.800 0.056 0.000 1.103 25 F CA 1.240 59.258 58.000 0.031 0.000 1.248 25 F CB 0.026 39.029 39.000 0.005 0.000 0.999 25 F HN -0.121 nan 8.300 nan 0.000 0.475 26 E N 0.781 121.089 120.200 0.180 0.000 2.153 26 E HA -0.237 3.808 4.350 -0.509 0.000 0.194 26 E C 2.082 178.666 176.600 -0.027 0.000 0.988 26 E CA 1.216 57.678 56.400 0.102 0.000 0.811 26 E CB -0.446 29.470 29.700 0.360 0.000 0.746 26 E HN 0.518 nan 8.360 nan 0.000 0.466 27 K N 0.528 120.914 120.400 -0.025 0.000 2.021 27 K HA -0.058 3.957 4.320 -0.509 0.000 0.205 27 K C 1.717 178.188 176.600 -0.215 0.000 1.047 27 K CA 0.961 57.126 56.287 -0.204 0.000 0.943 27 K CB 0.130 32.294 32.500 -0.560 0.000 0.725 27 K HN -0.025 nan 8.250 nan 0.000 0.439 28 N N 0.305 118.892 118.700 -0.189 0.000 2.216 28 N HA -0.098 4.336 4.740 -0.509 0.000 0.183 28 N C 1.841 177.234 175.510 -0.195 0.000 1.017 28 N CA 1.133 54.086 53.050 -0.163 0.000 0.861 28 N CB 0.024 38.452 38.487 -0.097 0.000 0.986 28 N HN 0.050 nan 8.380 nan 0.000 0.428 29 V N 0.236 119.951 119.914 -0.331 0.000 2.490 29 V HA 0.056 3.871 4.120 -0.509 0.000 0.238 29 V C 2.074 177.935 176.094 -0.389 0.000 1.056 29 V CA 0.968 63.027 62.300 -0.402 0.000 1.075 29 V CB -0.470 30.964 31.823 -0.648 0.000 0.746 29 V HN 0.147 nan 8.190 nan 0.000 0.479 30 S N -0.997 114.390 115.700 -0.521 0.000 2.453 30 S HA -0.110 4.055 4.470 -0.509 0.000 0.231 30 S C 0.847 175.359 174.600 -0.146 0.000 1.005 30 S CA 0.441 58.479 58.200 -0.270 0.000 0.949 30 S CB -0.244 62.845 63.200 -0.185 0.000 0.774 30 S HN 0.662 nan 8.310 nan 0.000 0.510 31 Q N -0.853 118.851 119.800 -0.159 0.000 2.468 31 Q HA -0.204 3.830 4.340 -0.509 0.000 0.289 31 Q C -0.304 175.653 176.000 -0.071 0.000 1.299 31 Q CA 0.446 56.180 55.803 -0.115 0.000 0.838 31 Q CB -1.744 26.934 28.738 -0.099 0.000 1.195 31 Q HN 0.521 nan 8.270 nan 0.000 0.456 32 A N 0.503 123.300 122.820 -0.039 0.000 2.644 32 A HA 0.440 4.455 4.320 -0.509 0.000 0.343 32 A C 0.622 178.224 177.584 0.030 0.000 1.324 32 A CA -0.416 51.628 52.037 0.013 0.000 0.846 32 A CB 0.256 19.296 19.000 0.067 0.000 1.128 32 A HN 0.366 nan 8.150 nan 0.000 0.484 33 I N 1.102 121.632 120.570 -0.066 0.000 2.423 33 I HA -0.214 3.651 4.170 -0.509 0.000 0.254 33 I C 1.896 178.015 176.117 0.003 0.000 1.151 33 I CA 1.764 63.030 61.300 -0.057 0.000 1.421 33 I CB -0.166 37.714 38.000 -0.200 0.000 1.079 33 I HN 0.715 nan 8.210 nan 0.000 0.431 34 H N 0.307 119.445 119.070 0.113 0.000 2.436 34 H HA 0.019 4.268 4.556 -0.510 0.000 0.294 34 H C 2.115 177.475 175.328 0.054 0.000 1.048 34 H CA 0.980 57.072 56.048 0.073 0.000 1.353 34 H CB -0.091 29.691 29.762 0.034 0.000 1.414 34 H HN 0.377 nan 8.280 nan 0.000 0.536 35 K N 0.328 120.834 120.400 0.178 0.000 2.103 35 K HA -0.140 3.874 4.320 -0.509 0.000 0.204 35 K C 2.090 178.807 176.600 0.196 0.000 1.052 35 K CA 0.874 57.223 56.287 0.102 0.000 0.945 35 K CB -0.135 32.460 32.500 0.159 0.000 0.722 35 K HN 0.216 nan 8.250 nan 0.000 0.443 36 Y N 2.545 122.931 120.300 0.142 0.000 2.145 36 Y HA -0.209 4.036 4.550 -0.507 0.000 0.286 36 Y C 1.732 177.716 175.900 0.141 0.000 1.145 36 Y CA 1.530 59.731 58.100 0.167 0.000 1.148 36 Y CB -0.367 38.141 38.460 0.080 0.000 0.981 36 Y HN 0.038 nan 8.280 nan 0.000 0.507 37 N N 0.626 119.263 118.700 -0.106 0.000 2.244 37 N HA -0.122 4.313 4.740 -0.509 0.000 0.183 37 N C 1.939 177.378 175.510 -0.118 0.000 1.016 37 N CA 1.207 54.128 53.050 -0.214 0.000 0.866 37 N CB -0.482 38.005 38.487 0.001 0.000 0.980 37 N HN 0.571 nan 8.380 nan 0.000 0.430 38 A N 0.389 123.169 122.820 -0.066 0.000 1.873 38 A HA -0.130 3.885 4.320 -0.509 0.000 0.215 38 A C 1.867 179.383 177.584 -0.114 0.000 1.186 38 A CA 0.985 52.954 52.037 -0.114 0.000 0.616 38 A CB -0.825 18.061 19.000 -0.190 0.000 0.823 38 A HN 0.207 nan 8.150 nan 0.000 0.442 39 Y N -0.026 120.246 120.300 -0.047 0.000 2.181 39 Y HA -0.139 4.105 4.550 -0.510 0.000 0.288 39 Y C 2.661 178.505 175.900 -0.093 0.000 1.146 39 Y CA 1.587 59.658 58.100 -0.048 0.000 1.164 39 Y CB -0.407 38.048 38.460 -0.008 0.000 0.982 39 Y HN 0.220 nan 8.280 nan 0.000 0.515 40 R N 0.113 120.598 120.500 -0.025 0.000 2.091 40 R HA -0.202 3.832 4.340 -0.509 0.000 0.238 40 R C 2.298 178.567 176.300 -0.052 0.000 1.136 40 R CA 1.661 57.698 56.100 -0.105 0.000 0.959 40 R CB -0.285 29.833 30.300 -0.303 0.000 0.856 40 R HN 0.286 nan 8.270 nan 0.000 0.437 41 K N 0.559 120.928 120.400 -0.053 0.000 2.026 41 K HA -0.134 3.881 4.320 -0.509 0.000 0.208 41 K C 2.058 178.654 176.600 -0.007 0.000 1.048 41 K CA 1.485 57.757 56.287 -0.025 0.000 0.929 41 K CB -0.099 32.384 32.500 -0.028 0.000 0.713 41 K HN 0.151 nan 8.250 nan 0.000 0.439 42 A N 0.966 123.786 122.820 -0.001 0.000 1.902 42 A HA -0.087 3.928 4.320 -0.509 0.000 0.217 42 A C 2.319 179.912 177.584 0.014 0.000 1.181 42 A CA 1.825 53.866 52.037 0.007 0.000 0.623 42 A CB -0.804 18.212 19.000 0.027 0.000 0.818 42 A HN 0.488 nan 8.150 nan 0.000 0.443 43 A N -0.817 122.018 122.820 0.025 0.000 1.902 43 A HA -0.113 3.902 4.320 -0.509 0.000 0.217 43 A C 2.485 180.076 177.584 0.012 0.000 1.181 43 A CA 2.212 54.257 52.037 0.013 0.000 0.623 43 A CB -0.949 18.055 19.000 0.007 0.000 0.818 43 A HN 0.557 nan 8.150 nan 0.000 0.443 44 S N -0.963 114.743 115.700 0.011 0.000 2.348 44 S HA -0.132 4.032 4.470 -0.509 0.000 0.221 44 S C 1.954 176.570 174.600 0.027 0.000 1.033 44 S CA 1.600 59.812 58.200 0.020 0.000 1.010 44 S CB -0.540 62.673 63.200 0.023 0.000 0.891 44 S HN 0.451 nan 8.310 nan 0.000 0.442 45 V N 1.490 121.416 119.914 0.020 0.000 2.490 45 V HA -0.062 3.753 4.120 -0.509 0.000 0.250 45 V C 2.010 178.123 176.094 0.033 0.000 1.061 45 V CA 1.828 64.142 62.300 0.023 0.000 1.064 45 V CB -0.429 31.395 31.823 0.003 0.000 0.670 45 V HN 0.595 nan 8.190 nan 0.000 0.461 46 I N 0.066 120.648 120.570 0.020 0.000 2.439 46 I HA -0.106 3.759 4.170 -0.509 0.000 0.251 46 I C 2.600 178.774 176.117 0.094 0.000 1.139 46 I CA 1.168 62.491 61.300 0.039 0.000 1.438 46 I CB -0.537 37.469 38.000 0.010 0.000 1.085 46 I HN 0.354 nan 8.210 nan 0.000 0.427 47 A N 1.693 124.548 122.820 0.059 0.000 2.019 47 A HA -0.215 3.800 4.320 -0.509 0.000 0.219 47 A C 2.198 179.814 177.584 0.054 0.000 1.164 47 A CA 1.780 53.847 52.037 0.050 0.000 0.644 47 A CB -0.454 18.563 19.000 0.028 0.000 0.805 47 A HN 0.567 nan 8.150 nan 0.000 0.449 48 K N -2.378 118.060 120.400 0.064 0.000 2.374 48 K HA 0.072 4.087 4.320 -0.509 0.000 0.196 48 K C 0.090 176.734 176.600 0.073 0.000 1.023 48 K CA -0.450 55.863 56.287 0.043 0.000 1.103 48 K CB -0.183 32.333 32.500 0.027 0.000 0.848 48 K HN 0.252 nan 8.250 nan 0.000 0.528 49 Y N 4.797 125.080 120.300 -0.028 0.000 2.650 49 Y HA 0.049 4.291 4.550 -0.512 0.000 0.331 49 Y C -1.637 174.214 175.900 -0.081 0.000 1.165 49 Y CA -2.570 55.512 58.100 -0.031 0.000 1.473 49 Y CB 0.914 39.384 38.460 0.018 0.000 1.224 49 Y HN 0.047 nan 8.280 nan 0.000 0.533 50 P HA -0.038 nan 4.420 nan 0.000 0.247 50 P C -0.725 176.119 177.300 -0.760 0.000 1.225 50 P CA 1.044 63.793 63.100 -0.586 0.000 0.768 50 P CB 0.195 31.543 31.700 -0.587 0.000 1.020 51 H N -0.357 118.361 119.070 -0.588 0.000 2.747 51 H HA 0.303 4.556 4.556 -0.506 0.000 0.371 51 H C -0.120 175.162 175.328 -0.076 0.000 1.161 51 H CA -0.934 54.907 56.048 -0.346 0.000 1.167 51 H CB 2.079 31.589 29.762 -0.420 0.000 1.732 51 H HN -0.100 nan 8.280 nan 0.000 0.544 52 K N 2.962 123.443 120.400 0.135 0.000 2.315 52 K HA 0.186 4.200 4.320 -0.509 0.000 0.291 52 K C -0.098 176.616 176.600 0.191 0.000 1.074 52 K CA -0.344 56.028 56.287 0.142 0.000 0.936 52 K CB -0.125 32.430 32.500 0.091 0.000 1.049 52 K HN 0.438 nan 8.250 nan 0.000 0.471 53 I N 5.392 126.111 120.570 0.249 0.000 2.752 53 I HA -0.146 3.719 4.170 -0.509 0.000 0.289 53 I C 1.120 177.322 176.117 0.143 0.000 1.197 53 I CA 0.680 62.119 61.300 0.232 0.000 1.432 53 I CB 0.543 38.656 38.000 0.187 0.000 1.359 53 I HN 0.702 nan 8.210 nan 0.000 0.571 54 K N 3.829 124.297 120.400 0.114 0.000 2.354 54 K HA 0.118 4.133 4.320 -0.509 0.000 0.194 54 K C 0.256 176.891 176.600 0.058 0.000 1.045 54 K CA 0.239 56.569 56.287 0.071 0.000 1.026 54 K CB 0.387 32.916 32.500 0.050 0.000 0.866 54 K HN 0.810 nan 8.250 nan 0.000 0.530 55 S N -2.445 113.291 115.700 0.061 0.000 2.636 55 S HA 0.334 4.498 4.470 -0.509 0.000 0.268 55 S C 0.805 175.428 174.600 0.039 0.000 1.159 55 S CA -0.535 57.693 58.200 0.046 0.000 0.815 55 S CB 0.994 64.213 63.200 0.031 0.000 1.130 55 S HN 0.028 nan 8.310 nan 0.000 0.471 56 G N 0.553 109.374 108.800 0.034 0.000 2.403 56 G HA2 0.206 3.861 3.960 -0.509 0.000 0.216 56 G HA3 0.206 3.861 3.960 -0.509 0.000 0.216 56 G C 1.504 176.407 174.900 0.004 0.000 1.154 56 G CA 0.956 46.070 45.100 0.024 0.000 0.784 56 G HN 1.309 nan 8.290 nan 0.000 0.538 57 A N 1.107 123.932 122.820 0.007 0.000 1.873 57 A HA -0.140 3.875 4.320 -0.509 0.000 0.218 57 A C 2.156 179.734 177.584 -0.011 0.000 1.193 57 A CA 2.156 54.193 52.037 -0.000 0.000 0.629 57 A CB -0.626 18.377 19.000 0.006 0.000 0.826 57 A HN 0.488 nan 8.150 nan 0.000 0.447 58 E N -0.213 119.984 120.200 -0.005 0.000 2.118 58 E HA -0.148 3.897 4.350 -0.509 0.000 0.195 58 E C 2.022 178.566 176.600 -0.094 0.000 0.992 58 E CA 1.170 57.561 56.400 -0.015 0.000 0.804 58 E CB -0.264 29.455 29.700 0.032 0.000 0.741 58 E HN 0.546 nan 8.360 nan 0.000 0.458 59 A N 1.219 123.983 122.820 -0.093 0.000 1.968 59 A HA -0.118 3.896 4.320 -0.509 0.000 0.217 59 A C 2.075 179.589 177.584 -0.117 0.000 1.169 59 A CA 1.264 53.210 52.037 -0.152 0.000 0.638 59 A CB -0.359 18.592 19.000 -0.081 0.000 0.812 59 A HN 0.179 nan 8.150 nan 0.000 0.446 60 K N 0.051 120.413 120.400 -0.064 0.000 2.519 60 K HA -0.069 3.946 4.320 -0.509 0.000 0.196 60 K C 1.452 178.022 176.600 -0.049 0.000 1.041 60 K CA 0.939 57.199 56.287 -0.046 0.000 0.954 60 K CB -0.083 32.403 32.500 -0.023 0.000 0.774 60 K HN 0.424 nan 8.250 nan 0.000 0.480 61 K N 0.131 120.491 120.400 -0.067 0.000 2.305 61 K HA 0.067 4.082 4.320 -0.509 0.000 0.199 61 K C 0.361 176.926 176.600 -0.058 0.000 1.047 61 K CA 0.191 56.448 56.287 -0.049 0.000 0.976 61 K CB 0.155 32.634 32.500 -0.035 0.000 0.765 61 K HN 0.141 nan 8.250 nan 0.000 0.474 62 L N 3.549 124.708 121.223 -0.107 0.000 2.397 62 L HA 0.141 4.176 4.340 -0.509 0.000 0.271 62 L C -2.056 174.784 176.870 -0.050 0.000 1.148 62 L CA -2.004 52.779 54.840 -0.094 0.000 0.825 62 L CB 0.180 42.140 42.059 -0.165 0.000 1.117 62 L HN -0.071 nan 8.230 nan 0.000 0.456 63 P HA 0.100 nan 4.420 nan 0.000 0.271 63 P C 0.573 177.864 177.300 -0.015 0.000 1.226 63 P CA 0.432 63.526 63.100 -0.010 0.000 0.765 63 P CB 1.357 33.063 31.700 0.009 0.000 0.835 64 G N 2.140 110.928 108.800 -0.020 0.000 2.278 64 G HA2 -0.178 3.477 3.960 -0.509 0.000 0.210 64 G HA3 -0.178 3.477 3.960 -0.509 0.000 0.210 64 G C -0.232 174.646 174.900 -0.037 0.000 1.000 64 G CA -0.260 44.824 45.100 -0.026 0.000 0.635 64 G HN 0.509 nan 8.290 nan 0.000 0.495 65 V N 2.195 122.087 119.914 -0.038 0.000 2.364 65 V HA 0.702 4.517 4.120 -0.509 0.000 0.272 65 V C 1.091 177.165 176.094 -0.035 0.000 1.036 65 V CA 0.354 62.631 62.300 -0.037 0.000 0.880 65 V CB 0.869 32.663 31.823 -0.048 0.000 0.991 65 V HN 0.726 nan 8.190 nan 0.000 0.460 66 G N 2.994 111.773 108.800 -0.034 0.000 2.828 66 G HA2 0.386 4.040 3.960 -0.509 0.000 0.244 66 G HA3 0.386 4.040 3.960 -0.509 0.000 0.244 66 G C 0.903 175.794 174.900 -0.015 0.000 1.365 66 G CA 0.263 45.346 45.100 -0.029 0.000 1.041 66 G HN 0.508 nan 8.290 nan 0.000 0.560 67 T N 0.709 115.256 114.554 -0.012 0.000 2.708 67 T HA -0.089 3.955 4.350 -0.509 0.000 0.266 67 T C 2.419 177.125 174.700 0.009 0.000 1.037 67 T CA 1.270 63.369 62.100 -0.001 0.000 1.146 67 T CB -0.115 68.753 68.868 -0.001 0.000 0.865 67 T HN 0.257 nan 8.240 nan 0.000 0.435 68 K N 1.059 121.463 120.400 0.007 0.000 2.026 68 K HA 0.072 4.086 4.320 -0.509 0.000 0.208 68 K C 2.255 178.886 176.600 0.052 0.000 1.048 68 K CA 1.076 57.380 56.287 0.027 0.000 0.929 68 K CB -0.698 31.813 32.500 0.018 0.000 0.713 68 K HN 0.394 nan 8.250 nan 0.000 0.439 69 I N 1.019 121.616 120.570 0.045 0.000 2.394 69 I HA -0.205 3.660 4.170 -0.509 0.000 0.251 69 I C 2.410 178.560 176.117 0.055 0.000 1.136 69 I CA 0.776 62.124 61.300 0.080 0.000 1.425 69 I CB -0.341 37.700 38.000 0.069 0.000 1.079 69 I HN 0.046 nan 8.210 nan 0.000 0.425 70 A N 0.795 123.634 122.820 0.031 0.000 1.902 70 A HA -0.228 3.787 4.320 -0.509 0.000 0.217 70 A C 2.161 179.769 177.584 0.040 0.000 1.181 70 A CA 1.694 53.747 52.037 0.026 0.000 0.623 70 A CB -0.519 18.488 19.000 0.011 0.000 0.818 70 A HN 0.451 nan 8.150 nan 0.000 0.443 71 E N -0.151 120.074 120.200 0.041 0.000 2.106 71 E HA -0.168 3.877 4.350 -0.509 0.000 0.192 71 E C 2.022 178.658 176.600 0.060 0.000 0.984 71 E CA 1.273 57.700 56.400 0.044 0.000 0.806 71 E CB -0.145 29.578 29.700 0.038 0.000 0.750 71 E HN 0.582 nan 8.360 nan 0.000 0.458 72 K N 0.599 121.041 120.400 0.070 0.000 2.097 72 K HA -0.081 3.934 4.320 -0.509 0.000 0.205 72 K C 2.121 178.789 176.600 0.113 0.000 1.050 72 K CA 0.930 57.267 56.287 0.083 0.000 0.938 72 K CB -0.066 32.481 32.500 0.079 0.000 0.718 72 K HN 0.140 nan 8.250 nan 0.000 0.442 73 I N 1.396 122.027 120.570 0.101 0.000 2.361 73 I HA -0.258 3.606 4.170 -0.509 0.000 0.251 73 I C 1.623 177.831 176.117 0.150 0.000 1.133 73 I CA 1.077 62.459 61.300 0.136 0.000 1.413 73 I CB -0.250 37.803 38.000 0.088 0.000 1.073 73 I HN 0.159 nan 8.210 nan 0.000 0.424 74 D N 0.510 120.968 120.400 0.097 0.000 2.123 74 D HA -0.183 4.152 4.640 -0.509 0.000 0.200 74 D C 2.007 178.347 176.300 0.067 0.000 0.976 74 D CA 1.026 55.068 54.000 0.070 0.000 0.831 74 D CB -0.064 40.763 40.800 0.045 0.000 0.974 74 D HN 0.398 nan 8.370 nan 0.000 0.469 75 E N -0.208 120.041 120.200 0.082 0.000 2.051 75 E HA -0.182 3.862 4.350 -0.509 0.000 0.192 75 E C 2.016 178.667 176.600 0.085 0.000 0.991 75 E CA 0.570 57.012 56.400 0.070 0.000 0.799 75 E CB -0.155 29.590 29.700 0.075 0.000 0.748 75 E HN 0.145 nan 8.360 nan 0.000 0.449 76 F N 1.171 121.124 119.950 0.005 0.000 2.171 76 F HA -0.136 4.086 4.527 -0.508 0.000 0.300 76 F C 1.844 177.649 175.800 0.008 0.000 1.090 76 F CA 1.213 59.215 58.000 0.005 0.000 1.293 76 F CB -0.065 38.938 39.000 0.006 0.000 1.013 76 F HN 0.009 nan 8.300 nan 0.000 0.486 77 L N -0.522 120.675 121.223 -0.043 0.000 2.156 77 L HA -0.088 3.947 4.340 -0.509 0.000 0.208 77 L C 2.684 179.464 176.870 -0.150 0.000 1.095 77 L CA 0.979 55.744 54.840 -0.126 0.000 0.770 77 L CB -0.970 41.104 42.059 0.025 0.000 0.914 77 L HN 0.215 nan 8.230 nan 0.000 0.439 78 A N -0.338 122.427 122.820 -0.091 0.000 1.930 78 A HA -0.125 3.890 4.320 -0.509 0.000 0.215 78 A C 2.286 179.809 177.584 -0.102 0.000 1.176 78 A CA 1.880 53.873 52.037 -0.074 0.000 0.632 78 A CB -0.471 18.510 19.000 -0.033 0.000 0.819 78 A HN 0.466 nan 8.150 nan 0.000 0.445 79 T N -6.245 108.231 114.554 -0.131 0.000 2.969 79 T HA 0.426 4.471 4.350 -0.509 0.000 0.250 79 T C 1.364 175.949 174.700 -0.192 0.000 1.021 79 T CA 1.143 63.170 62.100 -0.121 0.000 1.003 79 T CB 0.374 69.206 68.868 -0.061 0.000 1.040 79 T HN 1.693 nan 8.240 nan 0.000 0.492 80 G N 1.381 109.946 108.800 -0.393 0.000 2.143 80 G HA2 -0.186 3.469 3.960 -0.509 0.000 0.249 80 G HA3 -0.186 3.469 3.960 -0.509 0.000 0.249 80 G C -0.126 174.634 174.900 -0.233 0.000 0.981 80 G CA 0.389 45.147 45.100 -0.571 0.000 0.665 80 G HN 0.772 nan 8.290 nan 0.000 0.528 81 K N -1.611 118.767 120.400 -0.037 0.000 2.533 81 K HA 0.760 4.775 4.320 -0.509 0.000 0.284 81 K C -1.682 175.037 176.600 0.199 0.000 1.025 81 K CA -1.106 55.277 56.287 0.161 0.000 0.900 81 K CB 1.965 34.502 32.500 0.061 0.000 1.519 81 K HN 0.236 nan 8.250 nan 0.000 0.432 82 L N 1.782 123.090 121.223 0.143 0.000 2.457 82 L HA 0.386 4.420 4.340 -0.509 0.000 0.266 82 L C 0.630 177.515 176.870 0.025 0.000 0.979 82 L CA -0.087 54.802 54.840 0.083 0.000 0.857 82 L CB 1.382 43.473 42.059 0.054 0.000 1.213 82 L HN 0.573 nan 8.230 nan 0.000 0.418 83 R N 1.976 122.486 120.500 0.016 0.000 2.103 83 R HA -0.215 3.819 4.340 -0.509 0.000 0.242 83 R C 1.724 178.006 176.300 -0.030 0.000 1.142 83 R CA 2.143 58.241 56.100 -0.003 0.000 0.960 83 R CB -0.122 30.178 30.300 0.000 0.000 0.858 83 R HN 0.620 nan 8.270 nan 0.000 0.439 84 K N 0.983 121.358 120.400 -0.042 0.000 2.044 84 K HA -0.185 3.830 4.320 -0.509 0.000 0.210 84 K C 1.973 178.485 176.600 -0.148 0.000 1.049 84 K CA 1.483 57.715 56.287 -0.091 0.000 0.927 84 K CB -0.112 32.334 32.500 -0.089 0.000 0.713 84 K HN 0.168 nan 8.250 nan 0.000 0.443 85 L N 0.649 121.797 121.223 -0.125 0.000 2.109 85 L HA -0.124 3.911 4.340 -0.509 0.000 0.207 85 L C 2.450 179.270 176.870 -0.083 0.000 1.086 85 L CA 0.798 55.555 54.840 -0.137 0.000 0.760 85 L CB -0.331 41.669 42.059 -0.100 0.000 0.910 85 L HN 0.242 nan 8.230 nan 0.000 0.437 86 E N 0.314 120.487 120.200 -0.045 0.000 2.118 86 E HA -0.277 3.768 4.350 -0.509 0.000 0.195 86 E C 2.006 178.590 176.600 -0.026 0.000 0.992 86 E CA 1.222 57.609 56.400 -0.021 0.000 0.804 86 E CB -0.082 29.615 29.700 -0.006 0.000 0.741 86 E HN 0.412 nan 8.360 nan 0.000 0.458 87 K N 0.635 121.009 120.400 -0.043 0.000 2.062 87 K HA -0.036 3.979 4.320 -0.509 0.000 0.205 87 K C 2.290 178.866 176.600 -0.040 0.000 1.051 87 K CA 0.622 56.888 56.287 -0.035 0.000 0.941 87 K CB -0.085 32.392 32.500 -0.039 0.000 0.719 87 K HN 0.004 nan 8.250 nan 0.000 0.440 88 I N 1.109 121.621 120.570 -0.097 0.000 2.208 88 I HA -0.282 3.583 4.170 -0.509 0.000 0.245 88 I C 2.268 178.387 176.117 0.003 0.000 1.097 88 I CA 1.300 62.544 61.300 -0.093 0.000 1.363 88 I CB -0.167 37.643 38.000 -0.317 0.000 1.051 88 I HN 0.165 nan 8.210 nan 0.000 0.413 89 R N 0.195 120.690 120.500 -0.008 0.000 2.237 89 R HA -0.126 3.909 4.340 -0.509 0.000 0.219 89 R C 1.832 178.148 176.300 0.028 0.000 1.080 89 R CA 0.729 56.842 56.100 0.022 0.000 0.995 89 R CB -0.073 30.235 30.300 0.013 0.000 0.875 89 R HN 0.407 nan 8.270 nan 0.000 0.462 90 Q N 0.279 120.090 119.800 0.019 0.000 2.356 90 Q HA 0.014 4.048 4.340 -0.509 0.000 0.205 90 Q C -0.366 175.653 176.000 0.030 0.000 0.901 90 Q CA 0.351 56.167 55.803 0.021 0.000 0.938 90 Q CB 0.253 28.998 28.738 0.012 0.000 1.081 90 Q HN 0.170 nan 8.270 nan 0.000 0.517 91 D N 1.346 121.773 120.400 0.045 0.000 2.325 91 D HA 0.009 4.343 4.640 -0.509 0.000 0.251 91 D C 0.503 176.841 176.300 0.063 0.000 1.196 91 D CA -0.013 54.023 54.000 0.059 0.000 0.866 91 D CB 0.783 41.635 40.800 0.086 0.000 1.101 91 D HN -0.149 nan 8.370 nan 0.000 0.476 92 D N 2.366 122.795 120.400 0.048 0.000 2.116 92 D HA -0.168 4.167 4.640 -0.509 0.000 0.193 92 D C 1.582 177.916 176.300 0.057 0.000 0.998 92 D CA 1.364 55.390 54.000 0.043 0.000 0.836 92 D CB -0.208 40.610 40.800 0.029 0.000 0.951 92 D HN 0.468 nan 8.370 nan 0.000 0.449 93 T N 0.725 115.314 114.554 0.059 0.000 2.652 93 T HA -0.121 3.924 4.350 -0.509 0.000 0.267 93 T C 2.260 177.006 174.700 0.078 0.000 1.039 93 T CA 1.592 63.729 62.100 0.061 0.000 1.153 93 T CB -0.311 68.588 68.868 0.053 0.000 0.863 93 T HN 0.049 nan 8.240 nan 0.000 0.428 94 S N 1.322 117.085 115.700 0.105 0.000 2.370 94 S HA -0.110 4.055 4.470 -0.509 0.000 0.226 94 S C 2.499 177.180 174.600 0.134 0.000 1.033 94 S CA 1.227 59.513 58.200 0.142 0.000 1.011 94 S CB -0.416 62.937 63.200 0.255 0.000 0.852 94 S HN 0.430 nan 8.310 nan 0.000 0.457 95 S N 1.387 117.158 115.700 0.118 0.000 2.383 95 S HA -0.044 4.121 4.470 -0.509 0.000 0.227 95 S C 2.219 176.901 174.600 0.138 0.000 1.026 95 S CA 1.049 59.319 58.200 0.116 0.000 0.981 95 S CB -0.311 62.936 63.200 0.079 0.000 0.818 95 S HN 0.478 nan 8.310 nan 0.000 0.472 96 S N 1.649 117.419 115.700 0.116 0.000 2.355 96 S HA 0.032 4.197 4.470 -0.509 0.000 0.222 96 S C 1.822 176.521 174.600 0.166 0.000 1.031 96 S CA 0.989 59.274 58.200 0.142 0.000 0.993 96 S CB -0.403 62.857 63.200 0.099 0.000 0.859 96 S HN 0.407 nan 8.310 nan 0.000 0.453 97 I N 2.198 122.835 120.570 0.111 0.000 2.163 97 I HA -0.218 3.646 4.170 -0.509 0.000 0.243 97 I C 2.147 178.309 176.117 0.076 0.000 1.085 97 I CA 0.977 62.323 61.300 0.076 0.000 1.347 97 I CB -0.502 37.514 38.000 0.026 0.000 1.044 97 I HN 0.251 nan 8.210 nan 0.000 0.408 98 N N 0.662 119.424 118.700 0.103 0.000 2.166 98 N HA -0.209 4.226 4.740 -0.509 0.000 0.186 98 N C 1.751 177.342 175.510 0.135 0.000 1.019 98 N CA 1.355 54.469 53.050 0.107 0.000 0.856 98 N CB -0.406 38.163 38.487 0.136 0.000 0.993 98 N HN 0.307 nan 8.380 nan 0.000 0.426 99 F N 1.769 121.757 119.950 0.063 0.000 2.084 99 F HA 0.011 4.233 4.527 -0.508 0.000 0.296 99 F C 2.103 177.942 175.800 0.066 0.000 1.111 99 F CA 0.917 58.961 58.000 0.072 0.000 1.224 99 F CB -0.538 38.482 39.000 0.033 0.000 0.991 99 F HN -0.105 nan 8.300 nan 0.000 0.471 100 L N 0.251 121.375 121.223 -0.166 0.000 2.079 100 L HA -0.241 3.794 4.340 -0.509 0.000 0.210 100 L C 2.445 179.209 176.870 -0.178 0.000 1.081 100 L CA 1.928 56.621 54.840 -0.245 0.000 0.752 100 L CB -1.440 40.632 42.059 0.022 0.000 0.896 100 L HN 0.354 nan 8.230 nan 0.000 0.433 101 T N -3.228 111.279 114.554 -0.079 0.000 3.098 101 T HA -0.130 3.915 4.350 -0.509 0.000 0.266 101 T C 1.756 176.433 174.700 -0.038 0.000 1.145 101 T CA 0.543 62.615 62.100 -0.046 0.000 1.092 101 T CB -0.303 68.544 68.868 -0.035 0.000 0.908 101 T HN 0.306 nan 8.240 nan 0.000 0.526 102 R N 0.461 120.922 120.500 -0.065 0.000 2.276 102 R HA 0.204 4.238 4.340 -0.509 0.000 0.203 102 R C 0.026 176.408 176.300 0.138 0.000 1.017 102 R CA -0.007 56.114 56.100 0.036 0.000 1.010 102 R CB 0.027 30.379 30.300 0.088 0.000 0.900 102 R HN 0.315 nan 8.270 nan 0.000 0.469 103 V N 1.219 121.173 119.914 0.067 0.000 2.461 103 V HA 0.038 3.853 4.120 -0.509 0.000 0.275 103 V C 0.445 176.600 176.094 0.102 0.000 1.047 103 V CA -0.360 62.020 62.300 0.134 0.000 0.955 103 V CB 1.559 33.365 31.823 -0.027 0.000 0.988 103 V HN 0.093 nan 8.190 nan 0.000 0.471 104 S N 3.946 119.764 115.700 0.197 0.000 2.516 104 S HA 0.437 4.601 4.470 -0.509 0.000 0.282 104 S C 1.233 175.839 174.600 0.009 0.000 1.286 104 S CA 0.760 59.076 58.200 0.193 0.000 1.066 104 S CB 0.047 63.491 63.200 0.407 0.000 0.884 104 S HN 1.622 nan 8.310 nan 0.000 0.491 105 G N 4.147 112.742 108.800 -0.341 0.000 2.238 105 G HA2 -0.184 3.470 3.960 -0.509 0.000 0.217 105 G HA3 -0.184 3.470 3.960 -0.509 0.000 0.217 105 G C 0.100 174.856 174.900 -0.240 0.000 0.996 105 G CA -0.048 44.637 45.100 -0.692 0.000 0.632 105 G HN 0.713 nan 8.290 nan 0.000 0.503 106 I N 2.565 123.078 120.570 -0.094 0.000 2.307 106 I HA 0.549 4.414 4.170 -0.509 0.000 0.289 106 I C 1.145 177.241 176.117 -0.035 0.000 1.021 106 I CA -0.090 61.212 61.300 0.003 0.000 1.224 106 I CB 1.126 39.172 38.000 0.078 0.000 1.376 106 I HN 0.202 nan 8.210 nan 0.000 0.470 107 G N 6.247 115.013 108.800 -0.056 0.000 2.642 107 G HA2 0.398 4.053 3.960 -0.509 0.000 0.291 107 G HA3 0.398 4.053 3.960 -0.509 0.000 0.291 107 G C -2.089 172.768 174.900 -0.071 0.000 1.345 107 G CA -1.171 43.884 45.100 -0.074 0.000 1.043 107 G HN 0.306 nan 8.290 nan 0.000 0.528 108 P HA -0.193 nan 4.420 nan 0.000 0.215 108 P C 2.276 179.523 177.300 -0.089 0.000 1.163 108 P CA 2.205 65.248 63.100 -0.094 0.000 0.894 108 P CB 0.165 31.794 31.700 -0.118 0.000 0.791 109 S N -1.170 114.471 115.700 -0.099 0.000 2.348 109 S HA -0.173 3.992 4.470 -0.509 0.000 0.221 109 S C 2.011 176.520 174.600 -0.153 0.000 1.033 109 S CA 1.532 59.665 58.200 -0.111 0.000 1.010 109 S CB -1.158 61.978 63.200 -0.106 0.000 0.891 109 S HN 0.080 nan 8.310 nan 0.000 0.442 110 A N 1.214 123.928 122.820 -0.176 0.000 1.972 110 A HA 0.208 4.223 4.320 -0.509 0.000 0.219 110 A C 2.405 179.824 177.584 -0.274 0.000 1.169 110 A CA 1.844 53.685 52.037 -0.326 0.000 0.635 110 A CB -1.249 17.604 19.000 -0.245 0.000 0.810 110 A HN 0.744 nan 8.150 nan 0.000 0.446 111 A N -0.153 122.645 122.820 -0.038 0.000 1.858 111 A HA -0.161 3.854 4.320 -0.509 0.000 0.216 111 A C 2.247 179.862 177.584 0.052 0.000 1.190 111 A CA 1.719 53.815 52.037 0.098 0.000 0.617 111 A CB -0.520 18.512 19.000 0.053 0.000 0.827 111 A HN 0.537 nan 8.150 nan 0.000 0.443 112 R N -0.200 120.285 120.500 -0.024 0.000 2.096 112 R HA -0.161 3.874 4.340 -0.509 0.000 0.235 112 R C 2.225 178.501 176.300 -0.040 0.000 1.127 112 R CA 1.924 58.009 56.100 -0.025 0.000 0.968 112 R CB -0.220 30.051 30.300 -0.049 0.000 0.861 112 R HN 0.556 nan 8.270 nan 0.000 0.440 113 K N -0.613 119.713 120.400 -0.123 0.000 2.097 113 K HA -0.116 3.899 4.320 -0.509 0.000 0.205 113 K C 1.694 178.225 176.600 -0.115 0.000 1.050 113 K CA 1.274 57.458 56.287 -0.171 0.000 0.938 113 K CB -0.076 32.240 32.500 -0.307 0.000 0.718 113 K HN 0.065 nan 8.250 nan 0.000 0.442 114 F N 0.689 120.629 119.950 -0.018 0.000 2.171 114 F HA -0.171 4.050 4.527 -0.509 0.000 0.300 114 F C 2.193 177.990 175.800 -0.005 0.000 1.090 114 F CA 0.709 58.702 58.000 -0.013 0.000 1.293 114 F CB -0.728 38.263 39.000 -0.016 0.000 1.013 114 F HN -0.171 nan 8.300 nan 0.000 0.486 115 V N 0.181 120.204 119.914 0.182 0.000 2.255 115 V HA -0.308 3.507 4.120 -0.509 0.000 0.247 115 V C 2.050 178.187 176.094 0.071 0.000 1.051 115 V CA 2.174 64.539 62.300 0.108 0.000 1.018 115 V CB -0.674 31.194 31.823 0.076 0.000 0.641 115 V HN 0.183 nan 8.190 nan 0.000 0.445 116 D N 0.125 120.552 120.400 0.045 0.000 2.203 116 D HA -0.194 4.141 4.640 -0.509 0.000 0.199 116 D C 1.978 178.299 176.300 0.034 0.000 0.997 116 D CA 1.439 55.454 54.000 0.025 0.000 0.863 116 D CB -0.226 40.574 40.800 0.000 0.000 0.928 116 D HN 0.638 nan 8.370 nan 0.000 0.458 117 E N -0.970 119.266 120.200 0.060 0.000 2.479 117 E HA 0.282 4.327 4.350 -0.509 0.000 0.193 117 E C 1.245 177.884 176.600 0.066 0.000 1.049 117 E CA 0.353 56.792 56.400 0.066 0.000 0.870 117 E CB 0.538 30.297 29.700 0.099 0.000 0.944 117 E HN 0.256 nan 8.360 nan 0.000 0.492 118 G N 1.793 110.631 108.800 0.063 0.000 2.176 118 G HA2 -0.277 3.378 3.960 -0.509 0.000 0.253 118 G HA3 -0.277 3.378 3.960 -0.509 0.000 0.253 118 G C 0.225 175.149 174.900 0.040 0.000 0.979 118 G CA -0.224 44.902 45.100 0.044 0.000 0.641 118 G HN 0.260 nan 8.290 nan 0.000 0.530 119 I N 1.187 121.799 120.570 0.070 0.000 2.291 119 I HA 0.357 4.222 4.170 -0.509 0.000 0.290 119 I C 1.030 177.171 176.117 0.039 0.000 1.050 119 I CA 0.035 61.347 61.300 0.020 0.000 1.245 119 I CB 0.948 38.929 38.000 -0.031 0.000 1.405 119 I HN 0.326 nan 8.210 nan 0.000 0.478 120 K N 3.123 123.537 120.400 0.023 0.000 2.586 120 K HA 0.242 4.256 4.320 -0.509 0.000 0.198 120 K C -0.096 176.539 176.600 0.059 0.000 1.170 120 K CA -0.322 56.004 56.287 0.065 0.000 1.069 120 K CB 0.665 33.200 32.500 0.058 0.000 0.944 120 K HN 0.537 nan 8.250 nan 0.000 0.572 121 T N -2.767 111.791 114.554 0.006 0.000 2.838 121 T HA 0.298 4.343 4.350 -0.509 0.000 0.292 121 T C 0.541 175.242 174.700 0.002 0.000 1.113 121 T CA -0.948 61.095 62.100 -0.095 0.000 1.008 121 T CB 1.424 70.191 68.868 -0.169 0.000 1.259 121 T HN -0.011 nan 8.240 nan 0.000 0.520 122 L N 0.709 121.880 121.223 -0.087 0.000 2.083 122 L HA 0.110 4.145 4.340 -0.509 0.000 0.209 122 L C 2.274 179.085 176.870 -0.098 0.000 1.083 122 L CA 1.985 56.798 54.840 -0.045 0.000 0.752 122 L CB -1.093 40.911 42.059 -0.091 0.000 0.899 122 L HN 0.789 nan 8.230 nan 0.000 0.433 123 E N -0.272 119.867 120.200 -0.102 0.000 2.106 123 E HA -0.159 3.886 4.350 -0.509 0.000 0.192 123 E C 1.898 178.446 176.600 -0.086 0.000 0.984 123 E CA 1.181 57.528 56.400 -0.088 0.000 0.806 123 E CB -0.339 29.313 29.700 -0.079 0.000 0.750 123 E HN 0.496 nan 8.360 nan 0.000 0.458 124 D N 0.241 120.589 120.400 -0.086 0.000 2.097 124 D HA -0.128 4.207 4.640 -0.509 0.000 0.195 124 D C 2.032 178.257 176.300 -0.125 0.000 0.989 124 D CA 0.814 54.761 54.000 -0.088 0.000 0.827 124 D CB -0.243 40.511 40.800 -0.076 0.000 0.966 124 D HN 0.173 nan 8.370 nan 0.000 0.456 125 L N 0.358 121.486 121.223 -0.158 0.000 2.042 125 L HA -0.132 3.903 4.340 -0.509 0.000 0.210 125 L C 2.559 179.328 176.870 -0.168 0.000 1.076 125 L CA 1.079 55.788 54.840 -0.220 0.000 0.749 125 L CB -0.258 41.650 42.059 -0.252 0.000 0.893 125 L HN -0.072 nan 8.230 nan 0.000 0.432 126 R N 0.533 120.952 120.500 -0.135 0.000 2.237 126 R HA -0.135 3.900 4.340 -0.509 0.000 0.219 126 R C 1.836 178.083 176.300 -0.089 0.000 1.080 126 R CA 1.087 57.120 56.100 -0.111 0.000 0.995 126 R CB -0.026 30.215 30.300 -0.098 0.000 0.875 126 R HN 0.470 nan 8.270 nan 0.000 0.462 127 K N -1.309 119.041 120.400 -0.084 0.000 2.358 127 K HA 0.136 4.150 4.320 -0.509 0.000 0.200 127 K C 0.413 176.977 176.600 -0.059 0.000 1.030 127 K CA 0.111 56.360 56.287 -0.063 0.000 1.097 127 K CB 0.574 33.043 32.500 -0.052 0.000 0.862 127 K HN -0.067 nan 8.250 nan 0.000 0.534 128 N N 1.887 120.539 118.700 -0.080 0.000 2.497 128 N HA 0.079 4.513 4.740 -0.509 0.000 0.284 128 N C -0.224 175.242 175.510 -0.074 0.000 1.459 128 N CA 0.023 53.032 53.050 -0.070 0.000 0.899 128 N CB 0.978 39.415 38.487 -0.084 0.000 1.316 128 N HN 0.298 nan 8.380 nan 0.000 0.500 129 E N 0.609 120.769 120.200 -0.067 0.000 2.160 129 E HA -0.192 3.853 4.350 -0.509 0.000 0.195 129 E C 0.764 177.353 176.600 -0.018 0.000 0.991 129 E CA 1.191 57.557 56.400 -0.057 0.000 0.810 129 E CB 0.060 29.727 29.700 -0.054 0.000 0.742 129 E HN 0.420 nan 8.360 nan 0.000 0.466 130 D N 0.733 121.129 120.400 -0.006 0.000 2.392 130 D HA -0.142 4.193 4.640 -0.509 0.000 0.228 130 D C 1.075 177.396 176.300 0.036 0.000 1.003 130 D CA 0.763 54.772 54.000 0.016 0.000 0.917 130 D CB -0.121 40.686 40.800 0.012 0.000 0.890 130 D HN 0.095 nan 8.370 nan 0.000 0.532 131 K N -0.446 119.979 120.400 0.042 0.000 2.358 131 K HA 0.248 4.262 4.320 -0.509 0.000 0.197 131 K C 0.286 176.980 176.600 0.158 0.000 1.025 131 K CA -0.155 56.193 56.287 0.102 0.000 1.104 131 K CB 0.917 33.494 32.500 0.129 0.000 0.855 131 K HN 0.155 nan 8.250 nan 0.000 0.531 132 L N 2.597 123.875 121.223 0.092 0.000 2.322 132 L HA 0.201 4.236 4.340 -0.509 0.000 0.279 132 L C 0.131 177.061 176.870 0.100 0.000 1.036 132 L CA -1.093 53.814 54.840 0.111 0.000 0.807 132 L CB 1.017 43.086 42.059 0.018 0.000 1.226 132 L HN 0.142 nan 8.230 nan 0.000 0.433 133 N N -0.462 118.307 118.700 0.115 0.000 2.347 133 N HA -0.055 4.379 4.740 -0.509 0.000 0.253 133 N C 0.810 176.407 175.510 0.144 0.000 1.274 133 N CA -0.147 52.975 53.050 0.120 0.000 0.941 133 N CB 0.203 38.757 38.487 0.111 0.000 1.200 133 N HN 0.570 nan 8.380 nan 0.000 0.514 134 H N -1.163 117.957 119.070 0.085 0.000 2.319 134 H HA -0.223 4.028 4.556 -0.509 0.000 0.297 134 H C 1.919 177.330 175.328 0.139 0.000 1.097 134 H CA 2.558 58.659 56.048 0.089 0.000 1.285 134 H CB -0.538 29.268 29.762 0.073 0.000 1.368 134 H HN 0.825 nan 8.280 nan 0.000 0.495 135 H N -0.491 118.562 119.070 -0.028 0.000 2.319 135 H HA -0.157 4.093 4.556 -0.510 0.000 0.299 135 H C 2.250 177.549 175.328 -0.049 0.000 1.092 135 H CA 1.643 57.656 56.048 -0.059 0.000 1.302 135 H CB 0.186 29.964 29.762 0.027 0.000 1.373 135 H HN 0.537 nan 8.280 nan 0.000 0.497 136 Q N -0.002 119.886 119.800 0.146 0.000 2.124 136 Q HA -0.164 3.871 4.340 -0.509 0.000 0.202 136 Q C 2.509 178.518 176.000 0.016 0.000 0.977 136 Q CA 1.269 57.112 55.803 0.067 0.000 0.850 136 Q CB -0.072 28.696 28.738 0.050 0.000 0.901 136 Q HN 0.404 nan 8.270 nan 0.000 0.429 137 R N 0.497 120.983 120.500 -0.023 0.000 2.081 137 R HA -0.147 3.888 4.340 -0.509 0.000 0.235 137 R C 1.987 178.210 176.300 -0.129 0.000 1.131 137 R CA 1.234 57.286 56.100 -0.080 0.000 0.960 137 R CB -0.000 30.261 30.300 -0.064 0.000 0.856 137 R HN 0.196 nan 8.270 nan 0.000 0.436 138 I N 0.016 120.500 120.570 -0.144 0.000 2.353 138 I HA -0.071 3.793 4.170 -0.509 0.000 0.248 138 I C 2.366 178.468 176.117 -0.025 0.000 1.119 138 I CA 1.403 62.632 61.300 -0.119 0.000 1.417 138 I CB -1.597 36.350 38.000 -0.087 0.000 1.078 138 I HN 0.361 nan 8.210 nan 0.000 0.421 139 G N 1.093 109.960 108.800 0.112 0.000 2.422 139 G HA2 -0.235 3.420 3.960 -0.509 0.000 0.218 139 G HA3 -0.235 3.420 3.960 -0.509 0.000 0.218 139 G C 1.742 176.668 174.900 0.043 0.000 1.146 139 G CA 0.562 45.779 45.100 0.194 0.000 0.769 139 G HN 0.340 nan 8.290 nan 0.000 0.547 140 L N 0.612 121.812 121.223 -0.038 0.000 2.072 140 L HA 0.200 4.235 4.340 -0.509 0.000 0.205 140 L C 2.588 179.360 176.870 -0.164 0.000 1.079 140 L CA 2.246 57.035 54.840 -0.085 0.000 0.752 140 L CB -0.551 41.423 42.059 -0.141 0.000 0.906 140 L HN 0.212 nan 8.230 nan 0.000 0.436 141 K N -1.023 119.191 120.400 -0.310 0.000 2.044 141 K HA -0.232 3.783 4.320 -0.509 0.000 0.210 141 K C 0.606 176.779 176.600 -0.712 0.000 1.049 141 K CA 1.977 57.929 56.287 -0.557 0.000 0.927 141 K CB -0.243 31.782 32.500 -0.791 0.000 0.713 141 K HN 0.424 nan 8.250 nan 0.000 0.443 142 Y N -0.214 119.828 120.300 -0.431 0.000 2.756 142 Y HA 0.120 4.365 4.550 -0.508 0.000 0.300 142 Y C 0.842 176.393 175.900 -0.581 0.000 1.113 142 Y CA -0.942 56.757 58.100 -0.669 0.000 1.291 142 Y CB -0.380 37.294 38.460 -1.310 0.000 1.175 142 Y HN 0.071 nan 8.280 nan 0.000 0.534 143 F N 0.963 120.747 119.950 -0.277 0.000 2.065 143 F HA -0.197 4.025 4.527 -0.508 0.000 0.298 143 F C 2.165 177.948 175.800 -0.029 0.000 1.112 143 F CA 2.221 60.148 58.000 -0.122 0.000 1.212 143 F CB -0.548 38.405 39.000 -0.079 0.000 0.975 143 F HN 0.205 nan 8.300 nan 0.000 0.476 144 G N -0.581 108.187 108.800 -0.053 0.000 2.414 144 G HA2 -0.251 3.404 3.960 -0.509 0.000 0.215 144 G HA3 -0.251 3.404 3.960 -0.509 0.000 0.215 144 G C 1.367 176.229 174.900 -0.064 0.000 1.188 144 G CA 0.935 45.978 45.100 -0.096 0.000 0.783 144 G HN 0.336 nan 8.290 nan 0.000 0.537 145 D N 0.502 120.903 120.400 0.001 0.000 2.116 145 D HA -0.100 4.235 4.640 -0.509 0.000 0.193 145 D C 2.090 178.518 176.300 0.212 0.000 0.998 145 D CA 0.599 54.656 54.000 0.094 0.000 0.836 145 D CB -0.368 40.508 40.800 0.126 0.000 0.951 145 D HN 0.226 nan 8.370 nan 0.000 0.449 146 F N 1.073 121.013 119.950 -0.017 0.000 2.494 146 F HA -0.016 4.207 4.527 -0.506 0.000 0.298 146 F C 1.923 177.665 175.800 -0.097 0.000 1.106 146 F CA 0.515 58.486 58.000 -0.048 0.000 1.452 146 F CB -0.545 38.440 39.000 -0.024 0.000 1.085 146 F HN 0.101 nan 8.300 nan 0.000 0.569 147 E N -0.324 119.894 120.200 0.030 0.000 2.481 147 E HA 0.026 4.070 4.350 -0.509 0.000 0.198 147 E C 0.408 177.005 176.600 -0.004 0.000 1.027 147 E CA -0.006 56.368 56.400 -0.043 0.000 0.900 147 E CB 0.380 29.983 29.700 -0.162 0.000 0.993 147 E HN 0.264 nan 8.360 nan 0.000 0.482 148 K N 1.639 122.058 120.400 0.033 0.000 2.143 148 K HA 0.279 4.294 4.320 -0.509 0.000 0.272 148 K C 0.257 176.880 176.600 0.038 0.000 1.001 148 K CA -0.609 55.701 56.287 0.038 0.000 0.915 148 K CB 1.250 33.784 32.500 0.057 0.000 1.047 148 K HN -0.163 nan 8.250 nan 0.000 0.458 149 R N 1.710 122.229 120.500 0.031 0.000 2.637 149 R HA 0.344 4.379 4.340 -0.509 0.000 0.269 149 R C 0.323 176.644 176.300 0.035 0.000 1.089 149 R CA -0.336 55.780 56.100 0.026 0.000 1.177 149 R CB 0.283 30.598 30.300 0.024 0.000 1.091 149 R HN 0.555 nan 8.270 nan 0.000 0.540 150 I N 3.050 123.637 120.570 0.028 0.000 2.355 150 I HA 0.250 4.115 4.170 -0.509 0.000 0.288 150 I C -2.127 174.015 176.117 0.042 0.000 0.999 150 I CA -2.398 58.920 61.300 0.031 0.000 1.163 150 I CB 1.800 39.805 38.000 0.008 0.000 1.316 150 I HN 0.109 nan 8.210 nan 0.000 0.454 151 P HA 0.133 nan 4.420 nan 0.000 0.271 151 P C 0.566 177.908 177.300 0.069 0.000 1.216 151 P CA -0.325 62.810 63.100 0.057 0.000 0.776 151 P CB 0.766 32.505 31.700 0.064 0.000 0.881 152 R N 2.651 123.202 120.500 0.084 0.000 2.117 152 R HA -0.222 3.812 4.340 -0.509 0.000 0.243 152 R C 1.603 177.980 176.300 0.129 0.000 1.143 152 R CA 1.748 57.932 56.100 0.141 0.000 0.968 152 R CB -0.191 30.174 30.300 0.108 0.000 0.863 152 R HN 0.540 nan 8.270 nan 0.000 0.444 153 E N -0.022 120.227 120.200 0.081 0.000 2.130 153 E HA -0.232 3.813 4.350 -0.509 0.000 0.196 153 E C 1.848 178.468 176.600 0.033 0.000 0.998 153 E CA 1.551 57.989 56.400 0.063 0.000 0.806 153 E CB 0.019 29.753 29.700 0.056 0.000 0.738 153 E HN 0.500 nan 8.360 nan 0.000 0.459 154 E N -0.282 119.930 120.200 0.020 0.000 2.107 154 E HA -0.124 3.920 4.350 -0.509 0.000 0.191 154 E C 2.066 178.620 176.600 -0.076 0.000 0.982 154 E CA 0.588 56.956 56.400 -0.052 0.000 0.809 154 E CB 0.091 29.761 29.700 -0.049 0.000 0.756 154 E HN 0.202 nan 8.360 nan 0.000 0.459 155 M N 0.284 119.861 119.600 -0.037 0.000 2.159 155 M HA -0.135 4.040 4.480 -0.509 0.000 0.263 155 M C 2.263 178.428 176.300 -0.225 0.000 1.063 155 M CA 1.240 56.457 55.300 -0.139 0.000 1.110 155 M CB -0.647 31.915 32.600 -0.063 0.000 1.374 155 M HN 0.187 nan 8.290 nan 0.000 0.411 156 L N -0.447 120.745 121.223 -0.053 0.000 2.083 156 L HA -0.237 3.798 4.340 -0.509 0.000 0.209 156 L C 2.542 179.360 176.870 -0.088 0.000 1.083 156 L CA 1.198 56.021 54.840 -0.028 0.000 0.752 156 L CB -0.531 41.574 42.059 0.077 0.000 0.899 156 L HN 0.381 nan 8.230 nan 0.000 0.433 157 Q N -0.650 119.094 119.800 -0.092 0.000 2.079 157 Q HA -0.174 3.861 4.340 -0.509 0.000 0.200 157 Q C 2.308 178.211 176.000 -0.161 0.000 0.974 157 Q CA 1.453 57.188 55.803 -0.114 0.000 0.840 157 Q CB -0.115 28.545 28.738 -0.130 0.000 0.898 157 Q HN 0.497 nan 8.270 nan 0.000 0.430 158 M N 0.206 119.712 119.600 -0.157 0.000 2.159 158 M HA -0.220 3.954 4.480 -0.509 0.000 0.263 158 M C 2.314 178.446 176.300 -0.281 0.000 1.063 158 M CA 1.428 56.634 55.300 -0.156 0.000 1.110 158 M CB -0.199 32.411 32.600 0.017 0.000 1.374 158 M HN 0.212 nan 8.290 nan 0.000 0.411 159 Q N 0.759 120.399 119.800 -0.266 0.000 2.050 159 Q HA -0.225 3.810 4.340 -0.509 0.000 0.202 159 Q C 1.470 177.343 176.000 -0.212 0.000 0.980 159 Q CA 1.711 57.355 55.803 -0.265 0.000 0.840 159 Q CB -0.007 28.552 28.738 -0.297 0.000 0.898 159 Q HN 0.462 nan 8.270 nan 0.000 0.424 160 D N 0.324 120.616 120.400 -0.179 0.000 2.104 160 D HA -0.173 4.162 4.640 -0.509 0.000 0.194 160 D C 1.994 178.175 176.300 -0.198 0.000 0.994 160 D CA 1.337 55.249 54.000 -0.146 0.000 0.830 160 D CB -0.148 40.587 40.800 -0.108 0.000 0.959 160 D HN 0.372 nan 8.370 nan 0.000 0.452 161 I N 0.673 121.068 120.570 -0.292 0.000 2.113 161 I HA -0.246 3.618 4.170 -0.509 0.000 0.238 161 I C 2.602 178.464 176.117 -0.425 0.000 1.070 161 I CA 0.701 61.766 61.300 -0.392 0.000 1.332 161 I CB -0.349 37.277 38.000 -0.623 0.000 1.044 161 I HN -0.126 nan 8.210 nan 0.000 0.402 162 V N 0.811 120.415 119.914 -0.517 0.000 2.282 162 V HA -0.298 3.517 4.120 -0.509 0.000 0.249 162 V C 2.419 178.380 176.094 -0.222 0.000 1.057 162 V CA 1.785 63.860 62.300 -0.375 0.000 1.032 162 V CB -0.570 31.085 31.823 -0.280 0.000 0.645 162 V HN 0.294 nan 8.190 nan 0.000 0.447 163 L N 0.147 121.265 121.223 -0.175 0.000 2.056 163 L HA -0.108 3.927 4.340 -0.509 0.000 0.207 163 L C 2.249 179.063 176.870 -0.094 0.000 1.078 163 L CA 1.743 56.520 54.840 -0.105 0.000 0.749 163 L CB -1.019 40.996 42.059 -0.073 0.000 0.901 163 L HN 0.334 nan 8.230 nan 0.000 0.433 164 N N -0.654 117.977 118.700 -0.115 0.000 2.244 164 N HA -0.140 4.294 4.740 -0.509 0.000 0.183 164 N C 1.670 177.125 175.510 -0.092 0.000 1.016 164 N CA 0.839 53.835 53.050 -0.090 0.000 0.866 164 N CB 0.108 38.539 38.487 -0.093 0.000 0.980 164 N HN 0.352 nan 8.380 nan 0.000 0.430 165 E N 0.683 120.803 120.200 -0.134 0.000 2.107 165 E HA -0.028 4.017 4.350 -0.509 0.000 0.191 165 E C 2.165 178.698 176.600 -0.111 0.000 0.982 165 E CA 0.316 56.640 56.400 -0.126 0.000 0.809 165 E CB -0.284 29.315 29.700 -0.168 0.000 0.756 165 E HN 0.092 nan 8.360 nan 0.000 0.459 166 V N 1.777 121.611 119.914 -0.134 0.000 2.407 166 V HA -0.232 3.582 4.120 -0.509 0.000 0.248 166 V C 2.521 178.610 176.094 -0.008 0.000 1.055 166 V CA 1.750 63.956 62.300 -0.156 0.000 1.049 166 V CB -0.388 31.322 31.823 -0.188 0.000 0.662 166 V HN 0.221 nan 8.190 nan 0.000 0.455 167 K N 0.320 120.725 120.400 0.007 0.000 2.057 167 K HA -0.211 3.804 4.320 -0.509 0.000 0.207 167 K C 2.185 178.817 176.600 0.054 0.000 1.049 167 K CA 1.528 57.846 56.287 0.051 0.000 0.931 167 K CB -0.104 32.405 32.500 0.014 0.000 0.714 167 K HN 0.403 nan 8.250 nan 0.000 0.440 168 K N 0.218 120.628 120.400 0.017 0.000 2.147 168 K HA -0.103 3.912 4.320 -0.509 0.000 0.205 168 K C 1.955 178.581 176.600 0.044 0.000 1.049 168 K CA 1.264 57.561 56.287 0.016 0.000 0.936 168 K CB 0.047 32.540 32.500 -0.012 0.000 0.722 168 K HN 0.007 nan 8.250 nan 0.000 0.446 169 V N 0.756 120.711 119.914 0.069 0.000 2.255 169 V HA -0.125 3.690 4.120 -0.509 0.000 0.243 169 V C 0.713 176.926 176.094 0.197 0.000 1.038 169 V CA 1.238 63.612 62.300 0.124 0.000 1.008 169 V CB -0.145 31.760 31.823 0.136 0.000 0.645 169 V HN 0.334 nan 8.190 nan 0.000 0.449 170 D N -1.376 119.210 120.400 0.310 0.000 2.764 170 D HA 0.156 4.490 4.640 -0.509 0.000 0.227 170 D C 0.863 177.277 176.300 0.191 0.000 1.347 170 D CA 0.504 54.635 54.000 0.218 0.000 0.953 170 D CB 1.957 42.835 40.800 0.130 0.000 1.476 170 D HN 0.158 nan 8.370 nan 0.000 0.585 171 S N 2.539 118.290 115.700 0.084 0.000 2.493 171 S HA -0.149 4.015 4.470 -0.509 0.000 0.243 171 S C 0.983 175.588 174.600 0.009 0.000 0.991 171 S CA 0.945 59.174 58.200 0.048 0.000 0.957 171 S CB -0.101 63.108 63.200 0.015 0.000 0.756 171 S HN 0.572 nan 8.310 nan 0.000 0.521 172 E N -0.526 119.639 120.200 -0.060 0.000 2.478 172 E HA 0.120 4.165 4.350 -0.509 0.000 0.194 172 E C -0.648 175.832 176.600 -0.200 0.000 1.045 172 E CA -0.204 56.073 56.400 -0.206 0.000 0.868 172 E CB 0.065 29.516 29.700 -0.414 0.000 0.885 172 E HN 0.603 nan 8.360 nan 0.000 0.505 173 Y N 0.728 121.021 120.300 -0.013 0.000 2.411 173 Y HA 0.153 4.397 4.550 -0.510 0.000 0.333 173 Y C 0.482 176.390 175.900 0.012 0.000 1.186 173 Y CA 0.163 58.301 58.100 0.064 0.000 1.381 173 Y CB 0.533 39.062 38.460 0.115 0.000 1.273 173 Y HN -0.117 nan 8.280 nan 0.000 0.546 174 I N 3.300 124.004 120.570 0.222 0.000 2.439 174 I HA 0.489 4.353 4.170 -0.509 0.000 0.285 174 I C -0.655 175.542 176.117 0.134 0.000 1.021 174 I CA -0.799 60.565 61.300 0.108 0.000 1.091 174 I CB 1.280 39.287 38.000 0.011 0.000 1.242 174 I HN 0.611 nan 8.210 nan 0.000 0.439 175 A N 4.492 127.369 122.820 0.096 0.000 2.288 175 A HA 0.829 4.844 4.320 -0.509 0.000 0.320 175 A C -0.331 177.317 177.584 0.106 0.000 1.217 175 A CA -0.377 51.717 52.037 0.095 0.000 0.840 175 A CB 0.898 19.914 19.000 0.026 0.000 1.179 175 A HN 0.605 nan 8.150 nan 0.000 0.504 176 T N 2.027 116.680 114.554 0.166 0.000 2.841 176 T HA 0.430 4.474 4.350 -0.509 0.000 0.285 176 T C -0.397 174.404 174.700 0.168 0.000 0.991 176 T CA -0.378 61.835 62.100 0.187 0.000 0.966 176 T CB 1.321 70.367 68.868 0.296 0.000 0.962 176 T HN 0.408 nan 8.240 nan 0.000 0.438 177 V N 3.541 123.528 119.914 0.122 0.000 2.427 177 V HA 0.203 4.018 4.120 -0.509 0.000 0.268 177 V C 0.593 176.779 176.094 0.154 0.000 1.046 177 V CA -0.297 62.043 62.300 0.066 0.000 0.970 177 V CB -0.290 31.453 31.823 -0.132 0.000 1.001 177 V HN 1.087 nan 8.190 nan 0.000 0.476 178 C N 3.355 122.667 119.300 0.020 0.000 2.511 178 C HA 0.939 5.094 4.460 -0.509 0.000 0.221 178 C C 1.491 176.399 174.990 -0.138 0.000 2.963 178 C CA 0.323 59.318 59.018 -0.039 0.000 1.934 178 C CB 0.052 27.745 27.740 -0.078 0.000 2.827 178 C HN 1.228 nan 8.230 nan 0.000 0.360 179 G N 0.945 109.576 108.800 -0.281 0.000 2.601 179 G HA2 -0.278 3.377 3.960 -0.509 0.000 0.261 179 G HA3 -0.278 3.377 3.960 -0.509 0.000 0.261 179 G C 0.944 175.784 174.900 -0.099 0.000 1.289 179 G CA 1.042 45.996 45.100 -0.243 0.000 0.920 179 G HN 1.568 nan 8.290 nan 0.000 0.571 180 S N -0.959 114.700 115.700 -0.070 0.000 2.419 180 S HA -0.108 4.057 4.470 -0.509 0.000 0.235 180 S C 2.078 176.673 174.600 -0.009 0.000 1.019 180 S CA 2.198 60.374 58.200 -0.041 0.000 0.982 180 S CB -0.299 62.886 63.200 -0.026 0.000 0.789 180 S HN 1.294 nan 8.310 nan 0.000 0.490 181 F N 2.904 122.796 119.950 -0.096 0.000 2.075 181 F HA 0.043 4.268 4.527 -0.504 0.000 0.297 181 F C 2.660 178.424 175.800 -0.060 0.000 1.113 181 F CA 1.600 59.558 58.000 -0.071 0.000 1.218 181 F CB -0.405 38.554 39.000 -0.068 0.000 0.984 181 F HN 0.105 nan 8.300 nan 0.000 0.472 182 R N 0.366 120.873 120.500 0.011 0.000 2.193 182 R HA -0.069 3.966 4.340 -0.509 0.000 0.229 182 R C 1.936 178.147 176.300 -0.147 0.000 1.110 182 R CA 1.056 57.116 56.100 -0.068 0.000 0.988 182 R CB -0.169 30.160 30.300 0.048 0.000 0.871 182 R HN 0.267 nan 8.270 nan 0.000 0.458 183 R N -0.833 119.581 120.500 -0.144 0.000 2.313 183 R HA 0.091 4.126 4.340 -0.509 0.000 0.199 183 R C 0.741 176.936 176.300 -0.176 0.000 0.958 183 R CA 0.631 56.639 56.100 -0.152 0.000 1.047 183 R CB 0.544 30.763 30.300 -0.134 0.000 0.955 183 R HN 0.471 nan 8.270 nan 0.000 0.481 184 G N 0.765 109.416 108.800 -0.248 0.000 2.143 184 G HA2 -0.317 3.338 3.960 -0.509 0.000 0.249 184 G HA3 -0.317 3.338 3.960 -0.509 0.000 0.249 184 G C 0.285 175.075 174.900 -0.184 0.000 0.981 184 G CA 0.045 44.993 45.100 -0.253 0.000 0.665 184 G HN 0.517 nan 8.290 nan 0.000 0.528 185 A N -0.041 122.693 122.820 -0.143 0.000 2.531 185 A HA 0.520 4.534 4.320 -0.509 0.000 0.236 185 A C 1.344 178.898 177.584 -0.051 0.000 1.062 185 A CA 0.891 52.883 52.037 -0.075 0.000 0.760 185 A CB 0.322 19.299 19.000 -0.038 0.000 0.995 185 A HN 0.262 nan 8.150 nan 0.000 0.501 186 E N 0.245 120.427 120.200 -0.030 0.000 2.427 186 E HA 0.002 4.047 4.350 -0.509 0.000 0.196 186 E C 0.327 176.939 176.600 0.020 0.000 1.028 186 E CA 1.156 57.550 56.400 -0.009 0.000 0.864 186 E CB -0.080 29.614 29.700 -0.010 0.000 0.813 186 E HN 0.769 nan 8.360 nan 0.000 0.514 187 S N -1.504 114.209 115.700 0.022 0.000 2.537 187 S HA 0.609 4.773 4.470 -0.509 0.000 0.271 187 S C -0.507 174.112 174.600 0.033 0.000 1.148 187 S CA -0.872 57.349 58.200 0.035 0.000 0.868 187 S CB 2.227 65.442 63.200 0.025 0.000 1.115 187 S HN -0.139 nan 8.310 nan 0.000 0.461 188 S N 0.312 116.034 115.700 0.038 0.000 2.599 188 S HA 0.733 4.898 4.470 -0.509 0.000 0.294 188 S C 1.121 175.720 174.600 -0.002 0.000 1.094 188 S CA -0.427 57.786 58.200 0.021 0.000 0.931 188 S CB 1.594 64.819 63.200 0.042 0.000 1.093 188 S HN 1.110 nan 8.310 nan 0.000 0.488 189 G N 0.407 109.195 108.800 -0.021 0.000 2.494 189 G HA2 0.243 3.898 3.960 -0.509 0.000 0.216 189 G HA3 0.243 3.898 3.960 -0.509 0.000 0.216 189 G C -0.055 174.804 174.900 -0.067 0.000 1.140 189 G CA 0.721 45.799 45.100 -0.035 0.000 0.801 189 G HN 0.787 nan 8.290 nan 0.000 0.536 190 D N -2.395 117.961 120.400 -0.074 0.000 2.865 190 D HA 0.324 4.658 4.640 -0.509 0.000 0.343 190 D C -0.744 175.501 176.300 -0.091 0.000 1.372 190 D CA -0.825 53.113 54.000 -0.103 0.000 0.862 190 D CB 0.500 41.214 40.800 -0.144 0.000 1.425 190 D HN -0.009 nan 8.370 nan 0.000 0.501 191 M N 0.284 119.827 119.600 -0.095 0.000 2.294 191 M HA 0.452 4.627 4.480 -0.509 0.000 0.335 191 M C -1.752 174.490 176.300 -0.097 0.000 1.079 191 M CA -0.408 54.835 55.300 -0.096 0.000 0.982 191 M CB 1.426 33.988 32.600 -0.062 0.000 1.651 191 M HN 0.256 nan 8.290 nan 0.000 0.437 192 D N 4.863 125.155 120.400 -0.180 0.000 2.408 192 D HA 0.433 4.767 4.640 -0.509 0.000 0.243 192 D C -1.192 175.033 176.300 -0.126 0.000 1.075 192 D CA -0.178 53.632 54.000 -0.317 0.000 0.832 192 D CB 2.364 42.603 40.800 -0.935 0.000 1.162 192 D HN 0.370 nan 8.370 nan 0.000 0.515 193 V N 3.092 123.132 119.914 0.209 0.000 2.444 193 V HA 0.332 4.147 4.120 -0.509 0.000 0.294 193 V C 0.109 176.494 176.094 0.484 0.000 1.022 193 V CA -0.844 61.619 62.300 0.271 0.000 0.850 193 V CB 2.247 34.169 31.823 0.164 0.000 0.992 193 V HN 0.405 nan 8.190 nan 0.000 0.426 194 L N 5.402 126.885 121.223 0.434 0.000 2.275 194 L HA 0.658 4.693 4.340 -0.509 0.000 0.288 194 L C -0.920 176.116 176.870 0.276 0.000 1.046 194 L CA -0.560 54.511 54.840 0.384 0.000 0.805 194 L CB 1.423 43.726 42.059 0.406 0.000 1.193 194 L HN 0.610 nan 8.230 nan 0.000 0.426 195 L N 4.746 126.112 121.223 0.239 0.000 2.365 195 L HA 0.712 4.747 4.340 -0.509 0.000 0.273 195 L C -0.315 176.730 176.870 0.292 0.000 1.000 195 L CA 0.143 55.121 54.840 0.230 0.000 0.819 195 L CB 2.187 44.346 42.059 0.165 0.000 1.284 195 L HN 0.728 nan 8.230 nan 0.000 0.418 196 T N 0.259 115.002 114.554 0.314 0.000 2.896 196 T HA 0.581 4.626 4.350 -0.509 0.000 0.297 196 T C -1.203 173.709 174.700 0.353 0.000 1.108 196 T CA -0.657 61.631 62.100 0.313 0.000 1.004 196 T CB 1.513 70.505 68.868 0.206 0.000 1.159 196 T HN 0.756 nan 8.240 nan 0.000 0.499 197 H N 1.640 120.814 119.070 0.174 0.000 3.026 197 H HA 0.322 4.572 4.556 -0.509 0.000 0.352 197 H C -2.449 172.895 175.328 0.026 0.000 1.090 197 H CA -1.754 54.307 56.048 0.022 0.000 1.268 197 H CB 2.806 32.497 29.762 -0.119 0.000 1.816 197 H HN 0.440 nan 8.280 nan 0.000 0.518 198 P HA -0.126 nan 4.420 nan 0.000 0.220 198 P C 1.063 178.425 177.300 0.104 0.000 1.144 198 P CA 0.949 64.009 63.100 -0.066 0.000 0.800 198 P CB 0.359 31.955 31.700 -0.173 0.000 0.772 199 S N -1.363 114.553 115.700 0.361 0.000 2.481 199 S HA -0.023 4.141 4.470 -0.509 0.000 0.231 199 S C 0.555 175.319 174.600 0.273 0.000 0.996 199 S CA 0.268 58.638 58.200 0.284 0.000 0.942 199 S CB -0.548 62.791 63.200 0.233 0.000 0.768 199 S HN 0.138 nan 8.310 nan 0.000 0.520 200 F N 3.088 123.103 119.950 0.109 0.000 2.382 200 F HA 0.488 4.710 4.527 -0.509 0.000 0.361 200 F C 0.156 175.989 175.800 0.055 0.000 1.109 200 F CA -0.981 57.056 58.000 0.063 0.000 1.031 200 F CB 0.595 39.637 39.000 0.070 0.000 1.234 200 F HN -0.066 nan 8.300 nan 0.000 0.445 201 T N 0.347 114.755 114.554 -0.243 0.000 2.858 201 T HA 0.340 4.385 4.350 -0.509 0.000 0.285 201 T C 0.945 175.413 174.700 -0.386 0.000 1.052 201 T CA -0.028 61.879 62.100 -0.320 0.000 1.009 201 T CB 1.201 69.999 68.868 -0.116 0.000 1.241 201 T HN 0.433 nan 8.240 nan 0.000 0.542 202 S N -0.814 114.721 115.700 -0.275 0.000 2.474 202 S HA -0.091 4.073 4.470 -0.509 0.000 0.235 202 S C 1.473 175.999 174.600 -0.123 0.000 0.997 202 S CA 0.896 58.966 58.200 -0.216 0.000 0.949 202 S CB -0.505 62.610 63.200 -0.143 0.000 0.766 202 S HN 0.749 nan 8.310 nan 0.000 0.517 203 E N 1.745 121.892 120.200 -0.087 0.000 2.276 203 E HA 0.072 4.116 4.350 -0.509 0.000 0.193 203 E C 0.315 176.906 176.600 -0.015 0.000 0.983 203 E CA 0.819 57.194 56.400 -0.041 0.000 0.861 203 E CB 0.555 30.239 29.700 -0.027 0.000 0.817 203 E HN 0.697 nan 8.360 nan 0.000 0.485 204 S N -1.694 114.005 115.700 -0.002 0.000 2.595 204 S HA 0.346 4.511 4.470 -0.509 0.000 0.270 204 S C -0.870 173.815 174.600 0.141 0.000 1.145 204 S CA -0.875 57.357 58.200 0.054 0.000 0.825 204 S CB 1.583 64.807 63.200 0.039 0.000 1.107 204 S HN -0.106 nan 8.310 nan 0.000 0.461 205 T N 1.687 116.342 114.554 0.168 0.000 3.150 205 T HA 0.385 4.430 4.350 -0.509 0.000 0.383 205 T C 0.313 175.072 174.700 0.097 0.000 1.313 205 T CA -0.715 61.518 62.100 0.222 0.000 1.235 205 T CB 0.603 69.580 68.868 0.182 0.000 1.088 205 T HN 0.633 nan 8.240 nan 0.000 0.556 206 K N 1.484 121.938 120.400 0.090 0.000 2.589 206 K HA 0.075 4.089 4.320 -0.509 0.000 0.192 206 K C 0.718 177.329 176.600 0.018 0.000 1.029 206 K CA 0.371 56.687 56.287 0.047 0.000 1.031 206 K CB 0.370 32.900 32.500 0.051 0.000 0.821 206 K HN 0.487 nan 8.250 nan 0.000 0.502 207 Q N 0.709 120.509 119.800 -0.000 0.000 2.313 207 Q HA 0.222 4.257 4.340 -0.509 0.000 0.260 207 Q C -2.858 173.095 176.000 -0.079 0.000 0.972 207 Q CA -1.720 54.053 55.803 -0.051 0.000 0.886 207 Q CB 2.388 31.065 28.738 -0.101 0.000 1.373 207 Q HN -0.145 nan 8.270 nan 0.000 0.416 208 P HA 0.285 nan 4.420 nan 0.000 0.283 208 P C -1.024 176.232 177.300 -0.073 0.000 1.278 208 P CA -0.080 62.970 63.100 -0.083 0.000 0.834 208 P CB 0.982 32.642 31.700 -0.067 0.000 1.150 209 K N -0.806 119.555 120.400 -0.065 0.000 3.274 209 K HA -0.168 3.846 4.320 -0.509 0.000 0.300 209 K C 1.371 177.996 176.600 0.041 0.000 1.230 209 K CA 0.273 56.560 56.287 0.000 0.000 0.884 209 K CB -2.006 30.503 32.500 0.015 0.000 1.242 209 K HN 0.342 nan 8.250 nan 0.000 0.467 210 L N -0.088 121.125 121.223 -0.017 0.000 2.042 210 L HA -0.227 3.808 4.340 -0.509 0.000 0.210 210 L C 2.314 179.254 176.870 0.117 0.000 1.076 210 L CA 1.728 56.602 54.840 0.058 0.000 0.749 210 L CB -0.328 41.718 42.059 -0.021 0.000 0.893 210 L HN 0.317 nan 8.230 nan 0.000 0.432 211 L N -1.044 120.204 121.223 0.041 0.000 2.131 211 L HA -0.170 3.864 4.340 -0.509 0.000 0.206 211 L C 2.488 179.354 176.870 -0.008 0.000 1.087 211 L CA 1.652 56.501 54.840 0.015 0.000 0.767 211 L CB -0.625 41.453 42.059 0.032 0.000 0.917 211 L HN 0.193 nan 8.230 nan 0.000 0.441 212 H N -0.527 118.513 119.070 -0.051 0.000 2.319 212 H HA -0.197 4.054 4.556 -0.509 0.000 0.299 212 H C 2.248 177.531 175.328 -0.075 0.000 1.092 212 H CA 2.401 58.415 56.048 -0.057 0.000 1.302 212 H CB 0.048 29.790 29.762 -0.035 0.000 1.373 212 H HN 0.461 nan 8.280 nan 0.000 0.497 213 Q N -0.566 119.246 119.800 0.019 0.000 2.112 213 Q HA -0.160 3.874 4.340 -0.509 0.000 0.206 213 Q C 2.516 178.429 176.000 -0.146 0.000 0.987 213 Q CA 1.920 57.703 55.803 -0.032 0.000 0.858 213 Q CB -0.072 28.715 28.738 0.081 0.000 0.905 213 Q HN 0.366 nan 8.270 nan 0.000 0.420 214 V N -0.105 119.686 119.914 -0.206 0.000 2.307 214 V HA -0.222 3.592 4.120 -0.509 0.000 0.245 214 V C 2.241 178.156 176.094 -0.298 0.000 1.045 214 V CA 1.384 63.503 62.300 -0.301 0.000 1.024 214 V CB -0.447 31.138 31.823 -0.396 0.000 0.651 214 V HN 0.186 nan 8.190 nan 0.000 0.449 215 V N -0.149 119.547 119.914 -0.364 0.000 2.287 215 V HA -0.328 3.487 4.120 -0.509 0.000 0.248 215 V C 2.451 178.327 176.094 -0.364 0.000 1.053 215 V CA 2.429 64.437 62.300 -0.487 0.000 1.027 215 V CB -0.609 30.837 31.823 -0.629 0.000 0.646 215 V HN 0.638 nan 8.190 nan 0.000 0.447 216 E N -0.288 119.684 120.200 -0.380 0.000 2.070 216 E HA -0.355 3.690 4.350 -0.509 0.000 0.197 216 E C 2.266 178.747 176.600 -0.199 0.000 1.004 216 E CA 1.935 58.152 56.400 -0.305 0.000 0.805 216 E CB -0.093 29.408 29.700 -0.332 0.000 0.744 216 E HN 0.585 nan 8.360 nan 0.000 0.451 217 Q N 0.456 120.148 119.800 -0.181 0.000 2.119 217 Q HA -0.093 3.942 4.340 -0.509 0.000 0.201 217 Q C 1.999 177.922 176.000 -0.129 0.000 0.972 217 Q CA 1.295 57.016 55.803 -0.138 0.000 0.847 217 Q CB -0.141 28.521 28.738 -0.127 0.000 0.903 217 Q HN 0.375 nan 8.270 nan 0.000 0.433 218 L N -0.238 120.904 121.223 -0.135 0.000 2.217 218 L HA -0.108 3.927 4.340 -0.509 0.000 0.211 218 L C 2.345 179.199 176.870 -0.026 0.000 1.107 218 L CA 0.936 55.747 54.840 -0.048 0.000 0.783 218 L CB -0.260 41.797 42.059 -0.004 0.000 0.919 218 L HN 0.319 nan 8.230 nan 0.000 0.442 219 Q N -0.083 119.657 119.800 -0.101 0.000 2.137 219 Q HA -0.193 3.842 4.340 -0.509 0.000 0.198 219 Q C 2.128 178.014 176.000 -0.191 0.000 0.960 219 Q CA 0.951 56.697 55.803 -0.095 0.000 0.847 219 Q CB -0.017 28.666 28.738 -0.092 0.000 0.915 219 Q HN 0.337 nan 8.270 nan 0.000 0.448 220 K N 1.155 121.437 120.400 -0.197 0.000 2.074 220 K HA -0.148 3.867 4.320 -0.509 0.000 0.209 220 K C 1.738 178.099 176.600 -0.398 0.000 1.048 220 K CA 1.729 57.861 56.287 -0.259 0.000 0.926 220 K CB -0.001 32.407 32.500 -0.153 0.000 0.713 220 K HN 0.238 nan 8.250 nan 0.000 0.444 221 V N -2.071 117.705 119.914 -0.230 0.000 3.646 221 V HA 0.082 3.896 4.120 -0.509 0.000 0.277 221 V C -0.497 175.591 176.094 -0.011 0.000 1.274 221 V CA 0.587 62.817 62.300 -0.118 0.000 1.164 221 V CB -1.456 30.350 31.823 -0.029 0.000 0.926 221 V HN 0.493 nan 8.190 nan 0.000 0.442 222 H N -2.855 116.251 119.070 0.060 0.000 2.862 222 H HA -0.228 4.022 4.556 -0.509 0.000 0.290 222 H C 0.617 176.000 175.328 0.092 0.000 1.211 222 H CA 1.002 57.088 56.048 0.063 0.000 1.140 222 H CB -2.285 27.507 29.762 0.051 0.000 1.341 222 H HN 0.595 nan 8.280 nan 0.000 0.392 223 F N 0.465 120.417 119.950 0.004 0.000 2.220 223 F HA 0.269 4.490 4.527 -0.510 0.000 0.290 223 F C 1.109 176.899 175.800 -0.016 0.000 1.080 223 F CA 0.452 58.436 58.000 -0.026 0.000 1.318 223 F CB 0.411 39.371 39.000 -0.066 0.000 1.063 223 F HN 0.111 nan 8.300 nan 0.000 0.498 224 I N 1.434 121.988 120.570 -0.028 0.000 2.371 224 I HA 0.085 3.950 4.170 -0.509 0.000 0.290 224 I C 1.105 177.231 176.117 0.015 0.000 1.028 224 I CA 0.408 61.667 61.300 -0.069 0.000 1.345 224 I CB 1.409 39.404 38.000 -0.009 0.000 1.407 224 I HN 0.252 nan 8.210 nan 0.000 0.501 225 T N 0.052 114.632 114.554 0.043 0.000 2.978 225 T HA 0.285 4.330 4.350 -0.509 0.000 0.248 225 T C 0.099 174.915 174.700 0.193 0.000 1.018 225 T CA -0.097 62.085 62.100 0.136 0.000 1.026 225 T CB 0.170 69.151 68.868 0.189 0.000 1.032 225 T HN 0.529 nan 8.240 nan 0.000 0.485 226 D N -0.000 120.523 120.400 0.205 0.000 2.583 226 D HA 0.578 4.912 4.640 -0.509 0.000 0.248 226 D C -1.442 175.005 176.300 0.245 0.000 1.209 226 D CA -0.562 53.582 54.000 0.241 0.000 0.848 226 D CB 2.088 43.058 40.800 0.284 0.000 1.431 226 D HN -0.042 nan 8.370 nan 0.000 0.436 227 T N 0.934 115.636 114.554 0.248 0.000 2.841 227 T HA 0.320 4.365 4.350 -0.509 0.000 0.285 227 T C 0.757 175.508 174.700 0.085 0.000 0.991 227 T CA -0.528 61.659 62.100 0.144 0.000 0.966 227 T CB 1.087 70.107 68.868 0.254 0.000 0.962 227 T HN 0.251 nan 8.240 nan 0.000 0.438 228 L N 1.743 122.856 121.223 -0.184 0.000 2.253 228 L HA 0.259 4.294 4.340 -0.509 0.000 0.205 228 L C 1.015 177.810 176.870 -0.124 0.000 1.078 228 L CA 0.201 54.889 54.840 -0.253 0.000 0.805 228 L CB 0.112 41.802 42.059 -0.614 0.000 0.963 228 L HN 0.721 nan 8.230 nan 0.000 0.459 229 S N -0.789 114.790 115.700 -0.202 0.000 2.543 229 S HA 0.512 4.677 4.470 -0.509 0.000 0.274 229 S C -0.959 173.567 174.600 -0.124 0.000 1.149 229 S CA -0.912 57.235 58.200 -0.088 0.000 0.866 229 S CB 2.661 65.835 63.200 -0.043 0.000 1.111 229 S HN 0.118 nan 8.310 nan 0.000 0.457 230 K N 0.946 121.358 120.400 0.021 0.000 2.588 230 K HA 0.630 4.645 4.320 -0.509 0.000 0.250 230 K C -0.261 176.408 176.600 0.115 0.000 0.972 230 K CA -0.377 55.990 56.287 0.134 0.000 0.821 230 K CB 1.400 34.065 32.500 0.275 0.000 1.249 230 K HN 1.038 nan 8.250 nan 0.000 0.442 231 G N 1.369 110.238 108.800 0.114 0.000 3.176 231 G HA2 0.197 3.852 3.960 -0.509 0.000 0.272 231 G HA3 0.197 3.852 3.960 -0.509 0.000 0.272 231 G C -0.110 174.828 174.900 0.064 0.000 1.349 231 G CA -0.381 44.763 45.100 0.073 0.000 0.953 231 G HN 0.555 nan 8.290 nan 0.000 0.559 232 E N -0.491 119.720 120.200 0.019 0.000 2.150 232 E HA -0.078 3.967 4.350 -0.509 0.000 0.193 232 E C 2.330 178.902 176.600 -0.048 0.000 0.985 232 E CA 1.897 58.278 56.400 -0.032 0.000 0.814 232 E CB 0.053 29.709 29.700 -0.073 0.000 0.752 232 E HN 0.567 nan 8.360 nan 0.000 0.466 233 T N -2.973 111.585 114.554 0.007 0.000 2.975 233 T HA 0.240 4.284 4.350 -0.509 0.000 0.261 233 T C 0.622 175.373 174.700 0.085 0.000 0.984 233 T CA -0.348 61.776 62.100 0.040 0.000 0.911 233 T CB 0.747 69.671 68.868 0.095 0.000 1.127 233 T HN -0.143 nan 8.240 nan 0.000 0.514 234 K N 0.320 120.776 120.400 0.094 0.000 2.443 234 K HA 0.601 4.616 4.320 -0.509 0.000 0.252 234 K C -2.156 174.546 176.600 0.169 0.000 0.933 234 K CA -1.133 55.222 56.287 0.114 0.000 0.792 234 K CB 1.855 34.396 32.500 0.070 0.000 1.185 234 K HN 0.142 nan 8.250 nan 0.000 0.425 235 F N 5.019 124.999 119.950 0.051 0.000 2.507 235 F HA 0.551 4.771 4.527 -0.511 0.000 0.325 235 F C -1.324 174.506 175.800 0.051 0.000 1.116 235 F CA -0.662 57.366 58.000 0.047 0.000 0.930 235 F CB 1.482 40.505 39.000 0.039 0.000 1.146 235 F HN 0.412 nan 8.300 nan 0.000 0.447 236 M N 6.157 125.207 119.600 -0.916 0.000 2.151 236 M HA 0.601 4.776 4.480 -0.509 0.000 0.290 236 M C -0.261 175.451 176.300 -0.981 0.000 0.965 236 M CA -0.387 54.511 55.300 -0.669 0.000 0.930 236 M CB 1.750 34.155 32.600 -0.324 0.000 1.560 236 M HN 0.851 nan 8.290 nan 0.000 0.438 237 G N 1.826 110.227 108.800 -0.666 0.000 2.772 237 G HA2 0.769 4.424 3.960 -0.509 0.000 0.284 237 G HA3 0.769 4.424 3.960 -0.509 0.000 0.284 237 G C -1.796 173.070 174.900 -0.057 0.000 1.217 237 G CA -0.450 44.458 45.100 -0.320 0.000 0.831 237 G HN 0.452 nan 8.290 nan 0.000 0.523 238 V N -0.171 119.784 119.914 0.070 0.000 2.876 238 V HA 0.671 4.486 4.120 -0.509 0.000 0.312 238 V C 0.034 176.079 176.094 -0.083 0.000 1.085 238 V CA -0.529 61.781 62.300 0.017 0.000 0.945 238 V CB 0.990 32.865 31.823 0.087 0.000 1.017 238 V HN 1.440 nan 8.190 nan 0.000 0.428 239 C N 2.374 121.518 119.300 -0.259 0.000 3.236 239 C HA 0.941 5.096 4.460 -0.509 0.000 0.312 239 C C -0.975 173.659 174.990 -0.593 0.000 1.374 239 C CA -0.643 58.017 59.018 -0.597 0.000 1.455 239 C CB 1.637 28.681 27.740 -1.160 0.000 1.834 239 C HN 1.032 nan 8.230 nan 0.000 0.460 240 Q N 0.953 120.337 119.800 -0.694 0.000 2.295 240 Q HA 0.544 4.579 4.340 -0.509 0.000 0.268 240 Q C -1.688 174.177 176.000 -0.226 0.000 1.010 240 Q CA -0.511 55.015 55.803 -0.460 0.000 0.856 240 Q CB 1.726 30.106 28.738 -0.598 0.000 1.349 240 Q HN 0.895 nan 8.270 nan 0.000 0.412 241 L N 4.940 126.078 121.223 -0.142 0.000 2.467 241 L HA 0.370 4.405 4.340 -0.509 0.000 0.270 241 L C -1.844 175.050 176.870 0.040 0.000 1.205 241 L CA -1.414 53.381 54.840 -0.075 0.000 0.828 241 L CB 0.324 42.067 42.059 -0.527 0.000 1.101 241 L HN 0.539 nan 8.230 nan 0.000 0.479 242 P HA 0.149 nan 4.420 nan 0.000 0.281 242 P C -1.170 176.270 177.300 0.233 0.000 1.249 242 P CA -0.487 62.694 63.100 0.134 0.000 0.810 242 P CB 1.481 33.242 31.700 0.101 0.000 1.008 243 S N 1.378 117.194 115.700 0.193 0.000 2.638 243 S HA 0.497 4.662 4.470 -0.509 0.000 0.298 243 S C 0.051 174.701 174.600 0.084 0.000 1.111 243 S CA -0.870 57.429 58.200 0.164 0.000 1.027 243 S CB 1.545 64.771 63.200 0.044 0.000 1.064 243 S HN 0.270 nan 8.310 nan 0.000 0.525 244 K N 0.809 121.243 120.400 0.058 0.000 2.117 244 K HA 0.288 4.302 4.320 -0.509 0.000 0.240 244 K C -0.170 176.439 176.600 0.014 0.000 1.031 244 K CA -0.869 55.440 56.287 0.036 0.000 0.909 244 K CB 0.169 32.689 32.500 0.034 0.000 1.097 244 K HN 0.537 nan 8.250 nan 0.000 0.492 245 N N 2.291 120.998 118.700 0.012 0.000 2.357 245 N HA -0.099 4.336 4.740 -0.509 0.000 0.257 245 N C -0.216 175.292 175.510 -0.003 0.000 1.250 245 N CA 0.990 54.042 53.050 0.005 0.000 0.862 245 N CB 0.215 38.706 38.487 0.005 0.000 1.066 245 N HN 0.539 nan 8.380 nan 0.000 0.468 246 D N -0.874 119.522 120.400 -0.006 0.000 2.758 246 D HA -0.227 4.108 4.640 -0.509 0.000 0.191 246 D C 0.119 176.405 176.300 -0.022 0.000 1.036 246 D CA 1.298 55.291 54.000 -0.011 0.000 1.030 246 D CB -0.891 39.903 40.800 -0.009 0.000 1.109 246 D HN 0.779 nan 8.370 nan 0.000 0.430 247 E N 1.212 121.395 120.200 -0.029 0.000 2.384 247 E HA 0.064 4.109 4.350 -0.509 0.000 0.266 247 E C 0.404 176.959 176.600 -0.076 0.000 1.012 247 E CA -0.367 55.998 56.400 -0.058 0.000 0.901 247 E CB 0.636 30.298 29.700 -0.064 0.000 0.967 247 E HN 0.112 nan 8.360 nan 0.000 0.435 248 K N 3.599 123.940 120.400 -0.100 0.000 2.469 248 K HA -0.040 3.975 4.320 -0.509 0.000 0.274 248 K C -0.310 176.202 176.600 -0.146 0.000 0.983 248 K CA 0.116 56.344 56.287 -0.097 0.000 0.974 248 K CB 0.558 33.000 32.500 -0.096 0.000 0.913 248 K HN 0.535 nan 8.250 nan 0.000 0.493 249 E N 1.935 122.088 120.200 -0.078 0.000 2.383 249 E HA 0.017 4.062 4.350 -0.509 0.000 0.264 249 E C -0.800 175.755 176.600 -0.074 0.000 1.050 249 E CA -0.194 56.175 56.400 -0.051 0.000 0.896 249 E CB 0.483 30.202 29.700 0.032 0.000 0.982 249 E HN 0.334 nan 8.360 nan 0.000 0.424 250 Y N 2.113 122.404 120.300 -0.015 0.000 2.379 250 Y HA 0.111 4.356 4.550 -0.508 0.000 0.337 250 Y C -1.785 174.099 175.900 -0.026 0.000 1.238 250 Y CA -1.743 56.344 58.100 -0.021 0.000 1.405 250 Y CB 0.014 38.451 38.460 -0.039 0.000 1.310 250 Y HN 0.411 nan 8.280 nan 0.000 0.569 251 P HA 0.069 nan 4.420 nan 0.000 0.272 251 P C -1.190 176.157 177.300 0.077 0.000 1.223 251 P CA -0.092 63.098 63.100 0.150 0.000 0.784 251 P CB 0.439 32.221 31.700 0.136 0.000 0.923 252 H N 1.533 120.575 119.070 -0.046 0.000 2.652 252 H HA 0.308 4.559 4.556 -0.509 0.000 0.349 252 H C 0.551 175.861 175.328 -0.030 0.000 1.099 252 H CA 0.539 56.470 56.048 -0.196 0.000 1.417 252 H CB 0.394 29.731 29.762 -0.708 0.000 1.457 252 H HN 0.124 nan 8.280 nan 0.000 0.568 253 R N 2.407 122.902 120.500 -0.010 0.000 2.778 253 R HA 0.435 4.470 4.340 -0.509 0.000 0.277 253 R C -0.038 176.175 176.300 -0.145 0.000 0.977 253 R CA -1.057 55.023 56.100 -0.034 0.000 0.950 253 R CB 1.538 31.777 30.300 -0.101 0.000 1.165 253 R HN 0.548 nan 8.270 nan 0.000 0.474 254 R N 1.399 121.700 120.500 -0.332 0.000 2.490 254 R HA 0.415 4.450 4.340 -0.509 0.000 0.280 254 R C -0.002 176.177 176.300 -0.202 0.000 1.077 254 R CA -0.304 55.544 56.100 -0.420 0.000 1.065 254 R CB 0.704 30.632 30.300 -0.619 0.000 1.003 254 R HN 0.629 nan 8.270 nan 0.000 0.470 255 I N 1.797 122.297 120.570 -0.117 0.000 2.656 255 I HA 0.262 4.127 4.170 -0.509 0.000 0.292 255 I C -1.483 174.683 176.117 0.082 0.000 1.144 255 I CA -0.648 60.655 61.300 0.005 0.000 1.038 255 I CB 2.405 40.448 38.000 0.073 0.000 1.244 255 I HN 0.414 nan 8.210 nan 0.000 0.420 256 D N 8.167 128.650 120.400 0.138 0.000 2.505 256 D HA 0.568 4.903 4.640 -0.509 0.000 0.249 256 D C -0.767 175.752 176.300 0.364 0.000 1.082 256 D CA 0.064 54.206 54.000 0.237 0.000 0.839 256 D CB 2.759 43.723 40.800 0.273 0.000 1.317 256 D HN 0.358 nan 8.370 nan 0.000 0.497 257 I N 1.601 122.404 120.570 0.388 0.000 2.418 257 I HA 0.340 4.204 4.170 -0.509 0.000 0.287 257 I C -0.270 175.991 176.117 0.239 0.000 1.008 257 I CA -0.819 60.677 61.300 0.327 0.000 1.104 257 I CB 1.846 39.997 38.000 0.252 0.000 1.264 257 I HN -0.074 nan 8.210 nan 0.000 0.438 258 R N 5.729 126.326 120.500 0.161 0.000 2.388 258 R HA 0.493 4.528 4.340 -0.509 0.000 0.314 258 R C -1.564 174.788 176.300 0.085 0.000 0.959 258 R CA -0.649 55.450 56.100 -0.001 0.000 0.851 258 R CB 1.078 31.123 30.300 -0.425 0.000 1.168 258 R HN 0.547 nan 8.270 nan 0.000 0.472 259 L N 5.952 127.257 121.223 0.136 0.000 2.281 259 L HA 0.534 4.568 4.340 -0.509 0.000 0.285 259 L C -0.990 176.079 176.870 0.331 0.000 1.074 259 L CA 0.249 55.223 54.840 0.222 0.000 0.817 259 L CB 0.379 42.536 42.059 0.164 0.000 1.168 259 L HN 0.689 nan 8.230 nan 0.000 0.434 260 I N 6.352 127.135 120.570 0.356 0.000 2.689 260 I HA 0.417 4.282 4.170 -0.509 0.000 0.299 260 I C -2.164 174.074 176.117 0.202 0.000 1.059 260 I CA -2.340 59.159 61.300 0.332 0.000 1.055 260 I CB 2.381 40.505 38.000 0.207 0.000 1.243 260 I HN 0.494 nan 8.210 nan 0.000 0.425 261 P HA -0.061 nan 4.420 nan 0.000 0.260 261 P C 0.216 177.438 177.300 -0.130 0.000 1.172 261 P CA 0.166 62.964 63.100 -0.504 0.000 0.760 261 P CB 0.517 31.908 31.700 -0.516 0.000 0.773 262 K N 4.808 125.154 120.400 -0.091 0.000 2.089 262 K HA -0.228 3.787 4.320 -0.509 0.000 0.210 262 K C 1.184 177.786 176.600 0.002 0.000 1.048 262 K CA 2.208 58.497 56.287 0.002 0.000 0.926 262 K CB -0.550 31.947 32.500 -0.006 0.000 0.714 262 K HN 0.490 nan 8.250 nan 0.000 0.448 263 D N -0.590 119.793 120.400 -0.028 0.000 2.363 263 D HA -0.117 4.218 4.640 -0.509 0.000 0.226 263 D C 0.363 176.697 176.300 0.056 0.000 1.020 263 D CA 0.575 54.583 54.000 0.013 0.000 0.892 263 D CB 0.020 40.818 40.800 -0.004 0.000 0.900 263 D HN 0.417 nan 8.370 nan 0.000 0.531 264 Q N -0.670 119.162 119.800 0.054 0.000 2.155 264 Q HA 0.084 4.119 4.340 -0.509 0.000 0.273 264 Q C 0.312 176.371 176.000 0.098 0.000 0.857 264 Q CA -0.501 55.360 55.803 0.097 0.000 1.116 264 Q CB 0.350 29.149 28.738 0.102 0.000 1.209 264 Q HN 0.246 nan 8.270 nan 0.000 0.460 265 Y N -0.119 120.142 120.300 -0.065 0.000 2.145 265 Y HA -0.322 3.925 4.550 -0.503 0.000 0.286 265 Y C 1.130 176.977 175.900 -0.088 0.000 1.145 265 Y CA 1.886 59.911 58.100 -0.125 0.000 1.148 265 Y CB 0.056 38.339 38.460 -0.294 0.000 0.981 265 Y HN 0.173 nan 8.280 nan 0.000 0.507 266 Y N -1.003 119.318 120.300 0.034 0.000 2.181 266 Y HA -0.259 3.982 4.550 -0.515 0.000 0.288 266 Y C 2.944 178.832 175.900 -0.020 0.000 1.146 266 Y CA 1.465 59.552 58.100 -0.022 0.000 1.164 266 Y CB -1.322 37.229 38.460 0.152 0.000 0.982 266 Y HN 0.227 nan 8.280 nan 0.000 0.515 267 C N -0.443 118.957 119.300 0.166 0.000 2.440 267 C HA -0.087 4.068 4.460 -0.509 0.000 0.278 267 C C 3.027 178.057 174.990 0.067 0.000 1.295 267 C CA 1.281 60.371 59.018 0.120 0.000 1.738 267 C CB -1.512 26.288 27.740 0.099 0.000 1.987 267 C HN 0.763 nan 8.230 nan 0.000 0.492 268 G N -0.576 108.224 108.800 0.001 0.000 2.402 268 G HA2 -0.169 3.485 3.960 -0.509 0.000 0.216 268 G HA3 -0.169 3.485 3.960 -0.509 0.000 0.216 268 G C 1.777 176.708 174.900 0.052 0.000 1.162 268 G CA 1.080 46.185 45.100 0.009 0.000 0.777 268 G HN 0.406 nan 8.290 nan 0.000 0.539 269 V N 0.414 120.226 119.914 -0.170 0.000 2.667 269 V HA -0.011 3.804 4.120 -0.509 0.000 0.252 269 V C 2.623 178.771 176.094 0.090 0.000 1.065 269 V CA 1.687 63.923 62.300 -0.105 0.000 1.083 269 V CB -0.025 31.542 31.823 -0.427 0.000 0.692 269 V HN 0.329 nan 8.190 nan 0.000 0.468 270 L N -0.006 121.302 121.223 0.141 0.000 1.994 270 L HA -0.157 3.878 4.340 -0.509 0.000 0.208 270 L C 2.302 179.316 176.870 0.241 0.000 1.071 270 L CA 2.932 57.915 54.840 0.239 0.000 0.745 270 L CB -1.149 41.070 42.059 0.267 0.000 0.892 270 L HN 0.573 nan 8.230 nan 0.000 0.431 271 Y N -0.975 119.402 120.300 0.128 0.000 2.114 271 Y HA -0.279 3.967 4.550 -0.507 0.000 0.284 271 Y C 2.138 178.184 175.900 0.244 0.000 1.143 271 Y CA 1.868 60.048 58.100 0.133 0.000 1.135 271 Y CB -0.729 37.743 38.460 0.021 0.000 0.980 271 Y HN 0.208 nan 8.280 nan 0.000 0.499 272 F N 0.804 120.565 119.950 -0.315 0.000 2.699 272 F HA -0.008 4.210 4.527 -0.515 0.000 0.298 272 F C 1.982 177.670 175.800 -0.186 0.000 1.154 272 F CA 1.176 58.953 58.000 -0.372 0.000 1.457 272 F CB -0.711 38.266 39.000 -0.039 0.000 1.106 272 F HN 0.100 nan 8.300 nan 0.000 0.585 273 T N -0.818 113.738 114.554 0.005 0.000 3.044 273 T HA 0.287 4.332 4.350 -0.509 0.000 0.255 273 T C 1.329 175.988 174.700 -0.069 0.000 1.073 273 T CA 0.690 62.767 62.100 -0.038 0.000 1.125 273 T CB -0.568 68.310 68.868 0.016 0.000 0.908 273 T HN 0.442 nan 8.240 nan 0.000 0.480 274 G N 1.921 110.709 108.800 -0.021 0.000 2.578 274 G HA2 -0.284 3.371 3.960 -0.509 0.000 0.275 274 G HA3 -0.284 3.371 3.960 -0.509 0.000 0.275 274 G C 0.428 175.356 174.900 0.046 0.000 1.271 274 G CA 0.006 45.135 45.100 0.047 0.000 0.941 274 G HN 0.954 nan 8.290 nan 0.000 0.564 275 S N 0.229 115.980 115.700 0.086 0.000 2.634 275 S HA 0.350 4.514 4.470 -0.509 0.000 0.254 275 S C 1.602 176.292 174.600 0.151 0.000 1.299 275 S CA 1.020 59.276 58.200 0.093 0.000 0.974 275 S CB 0.828 64.076 63.200 0.079 0.000 1.001 275 S HN 1.325 nan 8.310 nan 0.000 0.584 276 D N 0.579 121.035 120.400 0.094 0.000 2.144 276 D HA -0.140 4.195 4.640 -0.509 0.000 0.200 276 D C 1.817 178.184 176.300 0.111 0.000 0.978 276 D CA 1.210 55.269 54.000 0.098 0.000 0.833 276 D CB -0.621 40.230 40.800 0.086 0.000 0.961 276 D HN 0.602 nan 8.370 nan 0.000 0.470 277 I N -0.435 120.201 120.570 0.109 0.000 2.439 277 I HA -0.120 3.745 4.170 -0.509 0.000 0.251 277 I C 2.353 178.544 176.117 0.123 0.000 1.139 277 I CA 0.565 61.920 61.300 0.091 0.000 1.438 277 I CB -0.335 37.708 38.000 0.071 0.000 1.085 277 I HN -0.127 nan 8.210 nan 0.000 0.427 278 F N 2.415 122.401 119.950 0.059 0.000 2.134 278 F HA -0.222 4.075 4.527 -0.383 0.000 0.299 278 F C 2.254 178.120 175.800 0.109 0.000 1.097 278 F CA 1.684 59.742 58.000 0.097 0.000 1.264 278 F CB -0.283 38.768 39.000 0.086 0.000 1.001 278 F HN 0.046 nan 8.300 nan 0.000 0.479 279 N N 0.970 119.726 118.700 0.093 0.000 2.120 279 N HA -0.156 4.278 4.740 -0.509 0.000 0.188 279 N C 1.721 177.184 175.510 -0.077 0.000 1.024 279 N CA 1.547 54.594 53.050 -0.006 0.000 0.852 279 N CB -0.411 38.158 38.487 0.136 0.000 1.003 279 N HN 0.375 nan 8.380 nan 0.000 0.424 280 K N 0.535 120.928 120.400 -0.013 0.000 2.057 280 K HA -0.033 3.982 4.320 -0.509 0.000 0.207 280 K C 1.530 178.097 176.600 -0.055 0.000 1.049 280 K CA 0.988 57.268 56.287 -0.013 0.000 0.931 280 K CB -0.056 32.458 32.500 0.023 0.000 0.714 280 K HN 0.158 nan 8.250 nan 0.000 0.440 281 N N 0.942 119.601 118.700 -0.067 0.000 2.106 281 N HA -0.152 4.283 4.740 -0.509 0.000 0.188 281 N C 1.720 177.148 175.510 -0.136 0.000 1.029 281 N CA 1.202 54.230 53.050 -0.038 0.000 0.848 281 N CB -0.164 38.347 38.487 0.040 0.000 1.007 281 N HN 0.176 nan 8.380 nan 0.000 0.423 282 M N 0.788 120.172 119.600 -0.360 0.000 2.117 282 M HA -0.094 4.080 4.480 -0.509 0.000 0.262 282 M C 1.878 177.889 176.300 -0.483 0.000 1.065 282 M CA 1.439 56.322 55.300 -0.694 0.000 1.114 282 M CB 0.111 32.194 32.600 -0.862 0.000 1.361 282 M HN 0.020 nan 8.290 nan 0.000 0.408 283 R N -0.073 120.257 120.500 -0.284 0.000 2.092 283 R HA -0.049 3.986 4.340 -0.509 0.000 0.231 283 R C 2.295 178.507 176.300 -0.145 0.000 1.119 283 R CA 1.316 57.306 56.100 -0.184 0.000 0.970 283 R CB -0.575 29.666 30.300 -0.098 0.000 0.864 283 R HN 0.475 nan 8.270 nan 0.000 0.440 284 A N 0.652 123.406 122.820 -0.111 0.000 1.902 284 A HA -0.244 3.770 4.320 -0.509 0.000 0.217 284 A C 1.942 179.481 177.584 -0.075 0.000 1.181 284 A CA 1.828 53.826 52.037 -0.064 0.000 0.623 284 A CB -0.711 18.275 19.000 -0.024 0.000 0.818 284 A HN 0.393 nan 8.150 nan 0.000 0.443 285 H N 0.089 119.020 119.070 -0.233 0.000 2.321 285 H HA 0.016 4.270 4.556 -0.502 0.000 0.300 285 H C 2.192 177.357 175.328 -0.271 0.000 1.087 285 H CA 1.927 57.808 56.048 -0.278 0.000 1.319 285 H CB -0.369 29.058 29.762 -0.559 0.000 1.379 285 H HN 0.383 nan 8.280 nan 0.000 0.501 286 A N 0.865 123.476 122.820 -0.347 0.000 1.892 286 A HA -0.190 3.825 4.320 -0.509 0.000 0.218 286 A C 2.624 180.144 177.584 -0.107 0.000 1.188 286 A CA 1.865 53.747 52.037 -0.259 0.000 0.631 286 A CB -1.115 17.769 19.000 -0.193 0.000 0.822 286 A HN 0.496 nan 8.150 nan 0.000 0.447 287 L N -0.734 120.426 121.223 -0.106 0.000 1.989 287 L HA -0.258 3.777 4.340 -0.509 0.000 0.211 287 L C 2.648 179.467 176.870 -0.085 0.000 1.071 287 L CA 1.990 56.787 54.840 -0.071 0.000 0.749 287 L CB -0.772 41.249 42.059 -0.064 0.000 0.890 287 L HN 0.510 nan 8.230 nan 0.000 0.431 288 E N -0.167 119.960 120.200 -0.122 0.000 2.209 288 E HA -0.205 3.839 4.350 -0.509 0.000 0.196 288 E C 1.677 178.205 176.600 -0.121 0.000 0.993 288 E CA 0.787 57.118 56.400 -0.114 0.000 0.819 288 E CB 0.002 29.633 29.700 -0.114 0.000 0.745 288 E HN 0.298 nan 8.360 nan 0.000 0.477 289 K N -0.367 119.941 120.400 -0.154 0.000 2.444 289 K HA 0.063 4.078 4.320 -0.509 0.000 0.193 289 K C 0.844 177.524 176.600 0.133 0.000 1.024 289 K CA 0.628 56.909 56.287 -0.010 0.000 1.077 289 K CB 0.872 33.331 32.500 -0.068 0.000 0.833 289 K HN 0.263 nan 8.250 nan 0.000 0.517 290 G N 1.456 110.247 108.800 -0.015 0.000 2.204 290 G HA2 -0.241 3.414 3.960 -0.509 0.000 0.244 290 G HA3 -0.241 3.414 3.960 -0.509 0.000 0.244 290 G C -0.329 174.281 174.900 -0.484 0.000 1.062 290 G CA -0.205 44.761 45.100 -0.223 0.000 0.798 290 G HN 0.182 nan 8.290 nan 0.000 0.496 291 F N -1.226 118.643 119.950 -0.135 0.000 2.629 291 F HA 0.828 5.058 4.527 -0.495 0.000 0.316 291 F C 0.258 175.977 175.800 -0.135 0.000 1.081 291 F CA -0.555 57.360 58.000 -0.140 0.000 0.954 291 F CB 2.294 41.197 39.000 -0.161 0.000 1.337 291 F HN 0.092 nan 8.300 nan 0.000 0.474 292 T N 2.529 117.126 114.554 0.071 0.000 2.881 292 T HA 0.768 4.813 4.350 -0.509 0.000 0.290 292 T C -1.233 173.465 174.700 -0.004 0.000 1.000 292 T CA -0.341 61.761 62.100 0.004 0.000 0.978 292 T CB 0.507 69.363 68.868 -0.020 0.000 0.997 292 T HN 0.457 nan 8.240 nan 0.000 0.443 293 I N 5.334 125.884 120.570 -0.033 0.000 2.465 293 I HA 0.511 4.375 4.170 -0.509 0.000 0.291 293 I C -0.231 175.857 176.117 -0.047 0.000 1.014 293 I CA -0.970 60.305 61.300 -0.042 0.000 1.093 293 I CB 2.054 40.010 38.000 -0.072 0.000 1.267 293 I HN 0.747 nan 8.210 nan 0.000 0.431 294 N N 3.731 122.395 118.700 -0.060 0.000 3.167 294 N HA 0.233 4.668 4.740 -0.509 0.000 0.323 294 N C 0.252 175.631 175.510 -0.218 0.000 1.478 294 N CA -0.850 52.114 53.050 -0.143 0.000 0.753 294 N CB 0.300 38.700 38.487 -0.144 0.000 1.721 294 N HN 0.516 nan 8.380 nan 0.000 0.618 295 E N -1.013 118.874 120.200 -0.522 0.000 2.478 295 E HA -0.110 3.934 4.350 -0.509 0.000 0.198 295 E C 0.081 176.416 176.600 -0.441 0.000 1.046 295 E CA 1.055 57.121 56.400 -0.557 0.000 0.870 295 E CB -0.382 28.713 29.700 -1.008 0.000 0.818 295 E HN 0.665 nan 8.360 nan 0.000 0.527 296 Y N 1.546 121.806 120.300 -0.067 0.000 2.539 296 Y HA 0.160 4.408 4.550 -0.504 0.000 0.284 296 Y C 1.570 177.463 175.900 -0.012 0.000 1.134 296 Y CA 0.688 58.763 58.100 -0.041 0.000 1.251 296 Y CB 0.237 38.665 38.460 -0.053 0.000 1.260 296 Y HN 0.134 nan 8.280 nan 0.000 0.528 297 T N -2.296 112.336 114.554 0.130 0.000 2.731 297 T HA 0.549 4.594 4.350 -0.509 0.000 0.300 297 T C -1.399 173.320 174.700 0.032 0.000 1.283 297 T CA -0.780 61.369 62.100 0.080 0.000 1.005 297 T CB 1.584 70.494 68.868 0.070 0.000 1.420 297 T HN 0.050 nan 8.240 nan 0.000 0.503 298 I N 0.355 120.927 120.570 0.002 0.000 2.466 298 I HA 0.699 4.564 4.170 -0.509 0.000 0.289 298 I C -0.982 175.108 176.117 -0.044 0.000 1.026 298 I CA -0.919 60.360 61.300 -0.035 0.000 1.078 298 I CB 1.351 39.293 38.000 -0.096 0.000 1.249 298 I HN 0.701 nan 8.210 nan 0.000 0.429 299 R N 7.599 128.097 120.500 -0.004 0.000 2.854 299 R HA 0.621 4.655 4.340 -0.509 0.000 0.271 299 R C -2.698 173.578 176.300 -0.040 0.000 0.994 299 R CA -1.678 54.406 56.100 -0.026 0.000 0.945 299 R CB 2.050 32.330 30.300 -0.033 0.000 1.194 299 R HN 0.385 nan 8.270 nan 0.000 0.476 300 P HA 0.241 nan 4.420 nan 0.000 0.279 300 P C -0.912 176.234 177.300 -0.258 0.000 1.276 300 P CA -0.399 62.473 63.100 -0.381 0.000 0.801 300 P CB 1.025 32.492 31.700 -0.388 0.000 1.127 301 L N 0.603 121.646 121.223 -0.300 0.000 2.342 301 L HA 0.436 4.471 4.340 -0.509 0.000 0.276 301 L C 1.123 177.896 176.870 -0.162 0.000 0.997 301 L CA -0.758 53.971 54.840 -0.185 0.000 0.838 301 L CB 1.361 43.326 42.059 -0.158 0.000 1.224 301 L HN 0.463 nan 8.230 nan 0.000 0.416 302 G N 1.403 110.132 108.800 -0.119 0.000 2.614 302 G HA2 0.305 3.960 3.960 -0.509 0.000 0.239 302 G HA3 0.305 3.960 3.960 -0.509 0.000 0.239 302 G C 1.263 176.113 174.900 -0.083 0.000 1.240 302 G CA 0.137 45.179 45.100 -0.096 0.000 0.842 302 G HN 0.622 nan 8.290 nan 0.000 0.584 303 V N 0.603 120.474 119.914 -0.071 0.000 2.317 303 V HA -0.230 3.584 4.120 -0.509 0.000 0.251 303 V C 2.844 178.908 176.094 -0.050 0.000 1.065 303 V CA 3.678 65.943 62.300 -0.058 0.000 1.049 303 V CB -1.175 30.620 31.823 -0.047 0.000 0.651 303 V HN 0.886 nan 8.190 nan 0.000 0.450 304 T N -0.877 113.649 114.554 -0.047 0.000 2.622 304 T HA 0.159 4.204 4.350 -0.509 0.000 0.266 304 T C 1.496 176.171 174.700 -0.042 0.000 1.047 304 T CA 3.049 65.126 62.100 -0.039 0.000 1.159 304 T CB -0.402 68.444 68.868 -0.036 0.000 0.863 304 T HN 2.144 nan 8.240 nan 0.000 0.422 305 G N -0.323 108.447 108.800 -0.050 0.000 2.215 305 G HA2 0.020 3.675 3.960 -0.509 0.000 0.187 305 G HA3 0.020 3.675 3.960 -0.509 0.000 0.187 305 G C -0.236 174.636 174.900 -0.048 0.000 1.039 305 G CA -0.081 44.989 45.100 -0.050 0.000 0.771 305 G HN 0.668 nan 8.290 nan 0.000 0.507 306 V N 1.490 121.374 119.914 -0.050 0.000 2.394 306 V HA 0.755 4.569 4.120 -0.509 0.000 0.282 306 V C 1.049 177.109 176.094 -0.055 0.000 1.031 306 V CA -0.312 61.961 62.300 -0.045 0.000 0.881 306 V CB 1.382 33.181 31.823 -0.039 0.000 0.982 306 V HN 1.033 nan 8.190 nan 0.000 0.451 307 A N 4.327 127.118 122.820 -0.048 0.000 2.524 307 A HA 0.545 4.560 4.320 -0.509 0.000 0.250 307 A C 1.050 178.602 177.584 -0.053 0.000 1.078 307 A CA 0.609 52.614 52.037 -0.054 0.000 0.761 307 A CB -0.057 18.921 19.000 -0.035 0.000 1.012 307 A HN 1.087 nan 8.150 nan 0.000 0.500 308 G N 1.330 110.088 108.800 -0.070 0.000 2.580 308 G HA2 0.415 4.070 3.960 -0.509 0.000 0.225 308 G HA3 0.415 4.070 3.960 -0.509 0.000 0.225 308 G C -0.008 174.864 174.900 -0.045 0.000 1.521 308 G CA -0.417 44.647 45.100 -0.061 0.000 1.068 308 G HN 0.718 nan 8.290 nan 0.000 0.564 309 E N 0.544 120.720 120.200 -0.040 0.000 2.349 309 E HA 0.293 4.338 4.350 -0.509 0.000 0.262 309 E C -2.219 174.364 176.600 -0.028 0.000 1.088 309 E CA -1.702 54.682 56.400 -0.027 0.000 0.899 309 E CB 0.711 30.400 29.700 -0.018 0.000 1.044 309 E HN 0.045 nan 8.360 nan 0.000 0.420 310 P HA 0.111 nan 4.420 nan 0.000 0.271 310 P C -0.428 176.863 177.300 -0.015 0.000 1.216 310 P CA 0.141 63.234 63.100 -0.012 0.000 0.771 310 P CB 0.441 32.146 31.700 0.008 0.000 0.864 311 L N 5.428 126.618 121.223 -0.055 0.000 2.375 311 L HA 0.400 4.435 4.340 -0.509 0.000 0.271 311 L C -1.636 175.269 176.870 0.058 0.000 1.107 311 L CA -2.121 52.685 54.840 -0.056 0.000 0.806 311 L CB 0.270 42.113 42.059 -0.361 0.000 1.146 311 L HN 0.264 nan 8.230 nan 0.000 0.447 312 P HA 0.092 nan 4.420 nan 0.000 0.268 312 P C -1.033 176.415 177.300 0.246 0.000 1.204 312 P CA -0.043 63.159 63.100 0.171 0.000 0.768 312 P CB 1.258 33.048 31.700 0.150 0.000 0.842 313 V N 3.264 123.299 119.914 0.202 0.000 2.569 313 V HA 0.206 4.021 4.120 -0.509 0.000 0.301 313 V C 0.299 176.494 176.094 0.169 0.000 1.044 313 V CA -0.138 62.287 62.300 0.208 0.000 0.874 313 V CB 1.948 33.916 31.823 0.242 0.000 1.002 313 V HN 0.571 nan 8.190 nan 0.000 0.424 314 D N 2.422 122.827 120.400 0.008 0.000 2.513 314 D HA 0.269 4.604 4.640 -0.509 0.000 0.222 314 D C 0.180 176.070 176.300 -0.683 0.000 1.210 314 D CA 0.523 54.465 54.000 -0.096 0.000 0.825 314 D CB 1.334 42.117 40.800 -0.027 0.000 1.037 314 D HN 0.729 nan 8.370 nan 0.000 0.506 315 S N -1.545 113.595 115.700 -0.933 0.000 2.633 315 S HA 0.154 4.319 4.470 -0.509 0.000 0.271 315 S C 0.543 174.875 174.600 -0.446 0.000 1.112 315 S CA -0.766 56.737 58.200 -1.161 0.000 0.828 315 S CB 1.554 64.427 63.200 -0.545 0.000 1.086 315 S HN -0.123 nan 8.310 nan 0.000 0.461 316 E N 0.803 120.926 120.200 -0.129 0.000 2.110 316 E HA -0.146 3.899 4.350 -0.509 0.000 0.193 316 E C 1.704 178.501 176.600 0.328 0.000 0.988 316 E CA 1.128 57.682 56.400 0.257 0.000 0.804 316 E CB -0.153 29.802 29.700 0.425 0.000 0.745 316 E HN 0.637 nan 8.360 nan 0.000 0.458 317 K N 1.034 121.416 120.400 -0.030 0.000 2.103 317 K HA -0.206 3.809 4.320 -0.509 0.000 0.207 317 K C 1.487 178.162 176.600 0.125 0.000 1.048 317 K CA 1.631 57.895 56.287 -0.038 0.000 0.930 317 K CB 0.084 32.337 32.500 -0.412 0.000 0.716 317 K HN -0.009 nan 8.250 nan 0.000 0.444 318 D N 0.749 121.151 120.400 0.004 0.000 2.182 318 D HA -0.168 4.167 4.640 -0.509 0.000 0.201 318 D C 1.843 178.192 176.300 0.081 0.000 0.986 318 D CA 1.147 55.120 54.000 -0.045 0.000 0.847 318 D CB -0.086 40.683 40.800 -0.052 0.000 0.942 318 D HN 0.363 nan 8.370 nan 0.000 0.467 319 I N -0.166 120.550 120.570 0.243 0.000 2.252 319 I HA -0.231 3.634 4.170 -0.509 0.000 0.245 319 I C 2.074 178.285 176.117 0.156 0.000 1.102 319 I CA 0.654 62.099 61.300 0.242 0.000 1.385 319 I CB -0.262 37.841 38.000 0.172 0.000 1.064 319 I HN -0.132 nan 8.210 nan 0.000 0.414 320 F N 1.339 121.394 119.950 0.175 0.000 2.134 320 F HA -0.236 3.968 4.527 -0.540 0.000 0.299 320 F C 2.329 178.208 175.800 0.132 0.000 1.097 320 F CA 1.517 59.657 58.000 0.233 0.000 1.264 320 F CB -0.601 38.625 39.000 0.376 0.000 1.001 320 F HN 0.107 nan 8.300 nan 0.000 0.479 321 D N -0.856 119.668 120.400 0.207 0.000 2.117 321 D HA -0.216 4.119 4.640 -0.509 0.000 0.197 321 D C 2.189 178.438 176.300 -0.085 0.000 0.987 321 D CA 1.458 55.472 54.000 0.023 0.000 0.829 321 D CB -0.674 40.055 40.800 -0.119 0.000 0.961 321 D HN 0.251 nan 8.370 nan 0.000 0.460 322 Y N 1.233 121.446 120.300 -0.145 0.000 2.151 322 Y HA -0.151 4.090 4.550 -0.515 0.000 0.284 322 Y C 2.319 177.850 175.900 -0.615 0.000 1.166 322 Y CA 0.883 58.729 58.100 -0.424 0.000 1.163 322 Y CB -0.587 37.488 38.460 -0.642 0.000 0.974 322 Y HN 0.109 nan 8.280 nan 0.000 0.511 323 I N -1.892 118.498 120.570 -0.300 0.000 3.812 323 I HA 0.117 3.982 4.170 -0.509 0.000 0.320 323 I C -0.108 176.020 176.117 0.019 0.000 1.276 323 I CA 0.133 61.259 61.300 -0.291 0.000 1.164 323 I CB -0.612 37.154 38.000 -0.390 0.000 1.009 323 I HN 0.132 nan 8.210 nan 0.000 0.431 324 Q N 0.165 120.029 119.800 0.107 0.000 2.460 324 Q HA -0.188 3.847 4.340 -0.509 0.000 0.311 324 Q C -1.333 174.940 176.000 0.454 0.000 1.396 324 Q CA 0.523 56.467 55.803 0.234 0.000 0.838 324 Q CB -1.606 27.255 28.738 0.205 0.000 1.140 324 Q HN 0.678 nan 8.270 nan 0.000 0.415 325 W N 1.434 122.843 121.300 0.181 0.000 2.656 325 W HA 0.394 4.722 4.660 -0.553 0.000 0.327 325 W C 0.181 176.859 176.519 0.264 0.000 1.041 325 W CA -1.155 56.312 57.345 0.203 0.000 1.229 325 W CB 1.082 30.678 29.460 0.227 0.000 1.397 325 W HN -0.057 nan 8.180 nan 0.000 0.479 326 K N 3.021 123.580 120.400 0.265 0.000 2.448 326 K HA -0.034 3.981 4.320 -0.509 0.000 0.278 326 K C -0.230 176.452 176.600 0.136 0.000 1.009 326 K CA -0.348 56.029 56.287 0.150 0.000 0.995 326 K CB 0.543 33.056 32.500 0.021 0.000 0.917 326 K HN 0.346 nan 8.250 nan 0.000 0.481 327 Y N 2.751 122.980 120.300 -0.119 0.000 2.712 327 Y HA -0.100 4.411 4.550 -0.066 0.000 0.333 327 Y C -0.163 175.457 175.900 -0.467 0.000 1.225 327 Y CA 0.567 58.350 58.100 -0.528 0.000 1.499 327 Y CB 0.482 38.688 38.460 -0.424 0.000 1.288 327 Y HN 0.423 nan 8.280 nan 0.000 0.575 328 R N 4.939 124.540 120.500 -1.498 0.000 2.439 328 R HA 0.223 4.258 4.340 -0.509 0.000 0.310 328 R C -0.512 175.058 176.300 -1.216 0.000 0.955 328 R CA -1.001 54.546 56.100 -0.922 0.000 0.853 328 R CB 1.363 31.457 30.300 -0.344 0.000 1.171 328 R HN 0.644 nan 8.270 nan 0.000 0.449 329 E N 2.907 122.629 120.200 -0.796 0.000 2.422 329 E HA -0.026 4.018 4.350 -0.509 0.000 0.260 329 E C -1.627 174.748 176.600 -0.376 0.000 1.108 329 E CA -1.553 54.554 56.400 -0.488 0.000 0.943 329 E CB 0.419 29.987 29.700 -0.220 0.000 0.961 329 E HN 0.301 nan 8.360 nan 0.000 0.443 330 P HA -0.219 nan 4.420 nan 0.000 0.216 330 P C 1.200 178.364 177.300 -0.226 0.000 1.153 330 P CA 2.162 65.136 63.100 -0.210 0.000 0.858 330 P CB 0.094 31.727 31.700 -0.111 0.000 0.789 331 K N -0.835 119.452 120.400 -0.187 0.000 2.281 331 K HA -0.133 3.881 4.320 -0.509 0.000 0.203 331 K C 0.751 177.246 176.600 -0.175 0.000 1.046 331 K CA 1.623 57.811 56.287 -0.165 0.000 0.938 331 K CB -0.653 31.765 32.500 -0.137 0.000 0.737 331 K HN 0.123 nan 8.250 nan 0.000 0.458 332 D N 0.903 121.172 120.400 -0.219 0.000 2.342 332 D HA 0.053 4.388 4.640 -0.509 0.000 0.221 332 D C 0.668 176.822 176.300 -0.245 0.000 1.101 332 D CA 0.160 54.037 54.000 -0.205 0.000 0.837 332 D CB 0.423 41.098 40.800 -0.208 0.000 0.938 332 D HN 0.311 nan 8.370 nan 0.000 0.508 333 R N -0.071 120.223 120.500 -0.344 0.000 2.432 333 R HA 0.174 4.209 4.340 -0.509 0.000 0.260 333 R C 0.447 176.614 176.300 -0.222 0.000 0.935 333 R CA -0.075 55.705 56.100 -0.533 0.000 1.080 333 R CB 0.531 30.205 30.300 -1.043 0.000 1.155 333 R HN -0.173 nan 8.270 nan 0.000 0.531 334 S N 2.139 117.761 115.700 -0.130 0.000 4.120 334 S HA 0.075 4.240 4.470 -0.509 0.000 0.215 334 S C -0.015 174.585 174.600 -0.000 0.000 1.347 334 S CA 0.152 58.318 58.200 -0.057 0.000 0.889 334 S CB -0.172 62.989 63.200 -0.065 0.000 1.585 334 S HN 0.220 nan 8.310 nan 0.000 0.447 335 E N 0.000 120.237 120.200 0.062 0.000 2.725 335 E HA 0.000 4.045 4.350 -0.509 0.000 0.291 335 E CA 0.000 56.451 56.400 0.085 0.000 0.976 335 E CB 0.000 29.797 29.700 0.162 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440