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 3c2k_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 0.036 0.000 1.109 10 T CA 0.000 62.114 62.100 0.023 0.000 1.349 10 T CB 0.000 68.882 68.868 0.024 0.000 0.612 11 L N 0.778 122.023 121.223 0.036 0.000 2.082 11 L HA -0.216 3.931 4.340 -0.321 0.000 0.223 11 L C 1.407 178.323 176.870 0.076 0.000 1.086 11 L CA 1.705 56.577 54.840 0.054 0.000 0.793 11 L CB -0.261 41.831 42.059 0.054 0.000 0.896 11 L HN 0.583 nan 8.230 nan 0.000 0.441 12 N N -0.835 117.910 118.700 0.074 0.000 2.541 12 N HA 0.111 4.659 4.740 -0.321 0.000 0.297 12 N C 1.199 176.735 175.510 0.044 0.000 1.503 12 N CA 0.630 53.726 53.050 0.078 0.000 0.919 12 N CB 1.057 39.596 38.487 0.087 0.000 1.305 12 N HN 0.230 nan 8.380 nan 0.000 0.501 13 G N 0.754 109.582 108.800 0.046 0.000 2.469 13 G HA2 -0.252 3.515 3.960 -0.321 0.000 0.220 13 G HA3 -0.252 3.515 3.960 -0.321 0.000 0.220 13 G C 1.475 176.381 174.900 0.010 0.000 1.136 13 G CA 1.228 46.345 45.100 0.028 0.000 0.759 13 G HN 0.393 nan 8.290 nan 0.000 0.562 14 G N 1.061 109.899 108.800 0.064 0.000 2.459 14 G HA2 -0.189 3.579 3.960 -0.321 0.000 0.217 14 G HA3 -0.189 3.579 3.960 -0.321 0.000 0.217 14 G C 1.775 176.432 174.900 -0.405 0.000 1.183 14 G CA 0.891 46.033 45.100 0.069 0.000 0.776 14 G HN 0.444 nan 8.290 nan 0.000 0.552 15 I N 1.529 121.893 120.570 -0.344 0.000 2.252 15 I HA -0.165 3.812 4.170 -0.321 0.000 0.245 15 I C 3.201 179.153 176.117 -0.275 0.000 1.102 15 I CA 1.727 62.761 61.300 -0.444 0.000 1.385 15 I CB -0.528 37.368 38.000 -0.173 0.000 1.064 15 I HN 0.344 nan 8.210 nan 0.000 0.414 16 T N -2.396 112.073 114.554 -0.143 0.000 2.915 16 T HA -0.146 4.012 4.350 -0.321 0.000 0.269 16 T C 1.465 176.107 174.700 -0.098 0.000 1.071 16 T CA 1.261 63.309 62.100 -0.087 0.000 1.132 16 T CB -0.351 68.497 68.868 -0.033 0.000 0.878 16 T HN 0.190 nan 8.240 nan 0.000 0.479 17 D N 0.918 121.245 120.400 -0.121 0.000 2.117 17 D HA 0.002 4.449 4.640 -0.321 0.000 0.198 17 D C 2.006 178.224 176.300 -0.137 0.000 0.982 17 D CA 1.038 54.982 54.000 -0.093 0.000 0.828 17 D CB -0.463 40.300 40.800 -0.060 0.000 0.967 17 D HN 0.424 nan 8.370 nan 0.000 0.464 18 M N 0.236 119.682 119.600 -0.257 0.000 2.065 18 M HA -0.190 4.098 4.480 -0.321 0.000 0.259 18 M C 1.910 178.074 176.300 -0.226 0.000 1.069 18 M CA 1.448 56.585 55.300 -0.272 0.000 1.110 18 M CB -0.112 32.207 32.600 -0.469 0.000 1.328 18 M HN -0.019 nan 8.290 nan 0.000 0.405 19 L N -0.525 120.576 121.223 -0.203 0.000 2.012 19 L HA -0.217 3.931 4.340 -0.321 0.000 0.210 19 L C 2.433 179.217 176.870 -0.143 0.000 1.073 19 L CA 1.925 56.666 54.840 -0.165 0.000 0.748 19 L CB -1.371 40.670 42.059 -0.029 0.000 0.891 19 L HN 0.371 nan 8.230 nan 0.000 0.431 20 T N -1.003 113.509 114.554 -0.070 0.000 2.720 20 T HA -0.252 3.906 4.350 -0.321 0.000 0.268 20 T C 1.796 176.494 174.700 -0.003 0.000 1.037 20 T CA 1.586 63.680 62.100 -0.010 0.000 1.144 20 T CB -0.152 68.722 68.868 0.010 0.000 0.864 20 T HN 0.356 nan 8.240 nan 0.000 0.444 21 E N 0.428 120.601 120.200 -0.044 0.000 2.077 21 E HA -0.081 4.077 4.350 -0.321 0.000 0.193 21 E C 2.126 178.707 176.600 -0.033 0.000 0.989 21 E CA 0.773 57.163 56.400 -0.017 0.000 0.800 21 E CB -0.174 29.503 29.700 -0.039 0.000 0.746 21 E HN 0.427 nan 8.360 nan 0.000 0.452 22 L N 0.196 121.298 121.223 -0.202 0.000 2.046 22 L HA -0.170 3.977 4.340 -0.321 0.000 0.208 22 L C 2.593 179.352 176.870 -0.186 0.000 1.077 22 L CA 1.046 55.666 54.840 -0.367 0.000 0.747 22 L CB -0.414 41.049 42.059 -0.993 0.000 0.896 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 A N 0.172 122.938 122.820 -0.090 0.000 1.877 23 A HA -0.223 3.904 4.320 -0.321 0.000 0.216 23 A C 2.052 179.890 177.584 0.424 0.000 1.186 23 A CA 1.916 54.135 52.037 0.304 0.000 0.620 23 A CB -0.623 18.512 19.000 0.225 0.000 0.822 23 A HN 0.418 nan 8.150 nan 0.000 0.443 24 N N -0.969 117.899 118.700 0.281 0.000 2.149 24 N HA -0.165 4.382 4.740 -0.321 0.000 0.188 24 N C 1.422 177.017 175.510 0.142 0.000 1.019 24 N CA 1.624 54.791 53.050 0.195 0.000 0.857 24 N CB -0.610 37.965 38.487 0.147 0.000 0.997 24 N HN 0.612 nan 8.380 nan 0.000 0.426 25 F N 2.311 122.288 119.950 0.045 0.000 2.084 25 F HA -0.096 4.238 4.527 -0.322 0.000 0.296 25 F C 2.152 177.985 175.800 0.054 0.000 1.111 25 F CA 1.223 59.241 58.000 0.030 0.000 1.224 25 F CB -0.000 39.002 39.000 0.003 0.000 0.991 25 F HN -0.112 nan 8.300 nan 0.000 0.471 26 E N 0.829 121.069 120.200 0.066 0.000 2.110 26 E HA -0.241 3.916 4.350 -0.321 0.000 0.193 26 E C 2.100 178.643 176.600 -0.094 0.000 0.988 26 E CA 1.197 57.590 56.400 -0.010 0.000 0.804 26 E CB -0.474 29.405 29.700 0.298 0.000 0.745 26 E HN 0.509 nan 8.360 nan 0.000 0.458 27 K N 0.542 120.907 120.400 -0.059 0.000 1.991 27 K HA -0.079 4.048 4.320 -0.321 0.000 0.207 27 K C 1.734 178.192 176.600 -0.237 0.000 1.045 27 K CA 1.067 57.216 56.287 -0.230 0.000 0.937 27 K CB 0.100 32.245 32.500 -0.592 0.000 0.720 27 K HN -0.009 nan 8.250 nan 0.000 0.438 28 N N 0.310 118.886 118.700 -0.206 0.000 2.171 28 N HA -0.103 4.444 4.740 -0.321 0.000 0.184 28 N C 1.877 177.267 175.510 -0.200 0.000 1.021 28 N CA 1.176 54.122 53.050 -0.172 0.000 0.854 28 N CB -0.088 38.339 38.487 -0.100 0.000 0.994 28 N HN 0.048 nan 8.380 nan 0.000 0.426 29 V N 0.216 119.934 119.914 -0.328 0.000 2.492 29 V HA 0.058 3.985 4.120 -0.321 0.000 0.241 29 V C 2.024 177.884 176.094 -0.390 0.000 1.041 29 V CA 1.078 63.149 62.300 -0.381 0.000 1.057 29 V CB -0.347 31.138 31.823 -0.563 0.000 0.711 29 V HN 0.169 nan 8.190 nan 0.000 0.468 30 S N -1.296 114.096 115.700 -0.514 0.000 2.470 30 S HA -0.038 4.240 4.470 -0.321 0.000 0.225 30 S C 0.849 175.351 174.600 -0.164 0.000 1.006 30 S CA 0.164 58.188 58.200 -0.293 0.000 0.934 30 S CB -0.158 62.893 63.200 -0.247 0.000 0.778 30 S HN 0.651 nan 8.310 nan 0.000 0.517 31 Q N -0.505 119.191 119.800 -0.174 0.000 2.453 31 Q HA -0.213 3.934 4.340 -0.321 0.000 0.294 31 Q C -0.256 175.689 176.000 -0.092 0.000 1.295 31 Q CA 0.428 56.153 55.803 -0.130 0.000 0.853 31 Q CB -1.521 27.150 28.738 -0.112 0.000 1.193 31 Q HN 0.518 nan 8.270 nan 0.000 0.461 32 A N 0.451 123.231 122.820 -0.066 0.000 2.923 32 A HA 0.386 4.513 4.320 -0.321 0.000 0.343 32 A C 0.685 178.275 177.584 0.011 0.000 1.199 32 A CA -0.380 51.650 52.037 -0.013 0.000 0.878 32 A CB 0.195 19.220 19.000 0.042 0.000 1.104 32 A HN 0.392 nan 8.150 nan 0.000 0.483 33 I N 1.000 121.521 120.570 -0.083 0.000 2.248 33 I HA -0.260 3.717 4.170 -0.321 0.000 0.248 33 I C 2.059 178.191 176.117 0.026 0.000 1.107 33 I CA 1.931 63.198 61.300 -0.054 0.000 1.373 33 I CB -0.221 37.669 38.000 -0.183 0.000 1.055 33 I HN 0.698 nan 8.210 nan 0.000 0.418 34 H N 0.721 119.852 119.070 0.102 0.000 2.357 34 H HA -0.056 4.306 4.556 -0.322 0.000 0.301 34 H C 2.211 177.564 175.328 0.042 0.000 1.082 34 H CA 1.361 57.445 56.048 0.061 0.000 1.342 34 H CB -0.387 29.389 29.762 0.023 0.000 1.389 34 H HN 0.378 nan 8.280 nan 0.000 0.511 35 K N 0.296 120.798 120.400 0.170 0.000 2.103 35 K HA -0.196 3.931 4.320 -0.321 0.000 0.207 35 K C 2.171 178.870 176.600 0.164 0.000 1.048 35 K CA 1.302 57.638 56.287 0.082 0.000 0.930 35 K CB -0.302 32.295 32.500 0.162 0.000 0.716 35 K HN 0.228 nan 8.250 nan 0.000 0.444 36 Y N 2.797 123.180 120.300 0.137 0.000 2.097 36 Y HA -0.256 4.102 4.550 -0.320 0.000 0.282 36 Y C 1.803 177.788 175.900 0.143 0.000 1.152 36 Y CA 1.595 59.797 58.100 0.170 0.000 1.136 36 Y CB -0.469 38.039 38.460 0.081 0.000 0.975 36 Y HN 0.068 nan 8.280 nan 0.000 0.498 37 N N 0.654 119.270 118.700 -0.139 0.000 2.166 37 N HA -0.167 4.380 4.740 -0.321 0.000 0.186 37 N C 2.013 177.440 175.510 -0.140 0.000 1.019 37 N CA 1.379 54.296 53.050 -0.222 0.000 0.856 37 N CB -0.718 37.761 38.487 -0.014 0.000 0.993 37 N HN 0.555 nan 8.380 nan 0.000 0.426 38 A N 0.734 123.494 122.820 -0.100 0.000 1.883 38 A HA -0.177 3.950 4.320 -0.321 0.000 0.217 38 A C 1.920 179.411 177.584 -0.155 0.000 1.186 38 A CA 1.227 53.171 52.037 -0.156 0.000 0.624 38 A CB -0.996 17.855 19.000 -0.249 0.000 0.822 38 A HN 0.259 nan 8.150 nan 0.000 0.444 39 Y N -0.054 120.214 120.300 -0.054 0.000 2.181 39 Y HA -0.159 4.197 4.550 -0.323 0.000 0.288 39 Y C 2.658 178.501 175.900 -0.095 0.000 1.146 39 Y CA 1.579 59.648 58.100 -0.053 0.000 1.164 39 Y CB -0.425 38.028 38.460 -0.013 0.000 0.982 39 Y HN 0.240 nan 8.280 nan 0.000 0.515 40 R N 0.167 120.651 120.500 -0.027 0.000 2.091 40 R HA -0.200 3.948 4.340 -0.321 0.000 0.238 40 R C 2.281 178.555 176.300 -0.043 0.000 1.136 40 R CA 1.694 57.738 56.100 -0.095 0.000 0.959 40 R CB -0.321 29.818 30.300 -0.267 0.000 0.856 40 R HN 0.300 nan 8.270 nan 0.000 0.437 41 K N 0.747 121.117 120.400 -0.049 0.000 2.002 41 K HA -0.123 4.005 4.320 -0.321 0.000 0.209 41 K C 2.145 178.742 176.600 -0.006 0.000 1.048 41 K CA 1.435 57.709 56.287 -0.022 0.000 0.930 41 K CB -0.142 32.341 32.500 -0.028 0.000 0.714 41 K HN 0.147 nan 8.250 nan 0.000 0.438 42 A N 1.068 123.886 122.820 -0.004 0.000 1.908 42 A HA -0.154 3.973 4.320 -0.321 0.000 0.218 42 A C 2.321 179.912 177.584 0.011 0.000 1.181 42 A CA 2.071 54.110 52.037 0.004 0.000 0.627 42 A CB -0.860 18.151 19.000 0.019 0.000 0.818 42 A HN 0.520 nan 8.150 nan 0.000 0.445 43 A N -0.954 121.880 122.820 0.023 0.000 1.930 43 A HA -0.067 4.060 4.320 -0.321 0.000 0.217 43 A C 2.462 180.052 177.584 0.011 0.000 1.175 43 A CA 2.112 54.156 52.037 0.011 0.000 0.627 43 A CB -0.843 18.164 19.000 0.011 0.000 0.815 43 A HN 0.592 nan 8.150 nan 0.000 0.443 44 S N -0.774 114.934 115.700 0.013 0.000 2.345 44 S HA -0.135 4.142 4.470 -0.321 0.000 0.220 44 S C 2.008 176.625 174.600 0.028 0.000 1.031 44 S CA 1.653 59.866 58.200 0.022 0.000 0.996 44 S CB -0.607 62.610 63.200 0.028 0.000 0.882 44 S HN 0.653 nan 8.310 nan 0.000 0.445 45 V N 1.562 121.490 119.914 0.023 0.000 2.407 45 V HA -0.084 3.844 4.120 -0.321 0.000 0.248 45 V C 2.058 178.178 176.094 0.043 0.000 1.055 45 V CA 2.051 64.368 62.300 0.029 0.000 1.049 45 V CB -0.516 31.314 31.823 0.012 0.000 0.662 45 V HN 0.640 nan 8.190 nan 0.000 0.455 46 I N 0.467 121.049 120.570 0.020 0.000 2.252 46 I HA -0.147 3.830 4.170 -0.321 0.000 0.245 46 I C 2.750 178.918 176.117 0.084 0.000 1.102 46 I CA 1.413 62.731 61.300 0.030 0.000 1.385 46 I CB -0.681 37.313 38.000 -0.010 0.000 1.064 46 I HN 0.396 nan 8.210 nan 0.000 0.414 47 A N 1.553 124.403 122.820 0.050 0.000 2.032 47 A HA -0.248 3.880 4.320 -0.321 0.000 0.221 47 A C 2.212 179.824 177.584 0.046 0.000 1.165 47 A CA 2.129 54.191 52.037 0.043 0.000 0.645 47 A CB -0.549 18.465 19.000 0.024 0.000 0.807 47 A HN 0.611 nan 8.150 nan 0.000 0.453 48 K N -2.520 117.914 120.400 0.056 0.000 2.367 48 K HA 0.065 4.193 4.320 -0.321 0.000 0.194 48 K C 0.194 176.823 176.600 0.048 0.000 1.027 48 K CA -0.397 55.909 56.287 0.032 0.000 1.075 48 K CB -0.183 32.327 32.500 0.017 0.000 0.845 48 K HN 0.259 nan 8.250 nan 0.000 0.529 49 Y N 4.940 125.216 120.300 -0.040 0.000 2.605 49 Y HA 0.055 4.411 4.550 -0.324 0.000 0.336 49 Y C -1.687 174.153 175.900 -0.099 0.000 1.111 49 Y CA -2.443 55.626 58.100 -0.051 0.000 1.422 49 Y CB 0.873 39.335 38.460 0.002 0.000 1.193 49 Y HN 0.068 nan 8.280 nan 0.000 0.526 50 P HA -0.065 nan 4.420 nan 0.000 0.252 50 P C -0.717 176.204 177.300 -0.632 0.000 1.265 50 P CA 1.073 63.857 63.100 -0.527 0.000 0.775 50 P CB 0.105 31.479 31.700 -0.543 0.000 1.128 51 H N -0.320 118.487 119.070 -0.439 0.000 2.731 51 H HA 0.328 4.693 4.556 -0.318 0.000 0.368 51 H C -0.077 175.292 175.328 0.069 0.000 1.168 51 H CA -0.936 54.984 56.048 -0.212 0.000 1.181 51 H CB 1.969 31.557 29.762 -0.290 0.000 1.743 51 H HN -0.096 nan 8.280 nan 0.000 0.547 52 K N 2.790 123.322 120.400 0.220 0.000 2.273 52 K HA 0.216 4.343 4.320 -0.321 0.000 0.287 52 K C -0.105 176.627 176.600 0.219 0.000 1.089 52 K CA -0.374 56.024 56.287 0.185 0.000 0.909 52 K CB -0.046 32.524 32.500 0.116 0.000 1.123 52 K HN 0.456 nan 8.250 nan 0.000 0.473 53 I N 5.499 126.216 120.570 0.245 0.000 2.742 53 I HA -0.129 3.848 4.170 -0.321 0.000 0.287 53 I C 0.981 177.171 176.117 0.121 0.000 1.186 53 I CA 0.692 62.104 61.300 0.186 0.000 1.417 53 I CB 0.501 38.563 38.000 0.103 0.000 1.377 53 I HN 0.681 nan 8.210 nan 0.000 0.556 54 K N 4.035 124.492 120.400 0.096 0.000 2.367 54 K HA 0.111 4.238 4.320 -0.321 0.000 0.194 54 K C 0.074 176.704 176.600 0.050 0.000 1.027 54 K CA 0.108 56.434 56.287 0.065 0.000 1.075 54 K CB 0.298 32.826 32.500 0.047 0.000 0.845 54 K HN 0.796 nan 8.250 nan 0.000 0.529 55 S N -2.844 112.883 115.700 0.046 0.000 2.611 55 S HA 0.247 4.525 4.470 -0.321 0.000 0.270 55 S C 0.730 175.343 174.600 0.021 0.000 1.131 55 S CA -0.590 57.631 58.200 0.035 0.000 0.826 55 S CB 0.781 63.995 63.200 0.024 0.000 1.095 55 S HN 0.036 nan 8.310 nan 0.000 0.461 56 G N 0.488 109.302 108.800 0.024 0.000 2.443 56 G HA2 0.198 3.965 3.960 -0.321 0.000 0.219 56 G HA3 0.198 3.965 3.960 -0.321 0.000 0.219 56 G C 1.350 176.248 174.900 -0.004 0.000 1.131 56 G CA 1.005 46.113 45.100 0.013 0.000 0.775 56 G HN 1.332 nan 8.290 nan 0.000 0.547 57 A N 0.776 123.596 122.820 0.000 0.000 1.872 57 A HA 0.030 4.158 4.320 -0.321 0.000 0.214 57 A C 2.115 179.689 177.584 -0.017 0.000 1.187 57 A CA 1.829 53.863 52.037 -0.005 0.000 0.614 57 A CB -0.458 18.544 19.000 0.003 0.000 0.826 57 A HN 0.429 nan 8.150 nan 0.000 0.442 58 E N 0.020 120.211 120.200 -0.015 0.000 2.118 58 E HA -0.168 3.990 4.350 -0.321 0.000 0.195 58 E C 2.064 178.600 176.600 -0.106 0.000 0.992 58 E CA 1.134 57.518 56.400 -0.025 0.000 0.804 58 E CB -0.228 29.477 29.700 0.009 0.000 0.741 58 E HN 0.529 nan 8.360 nan 0.000 0.458 59 A N 1.407 124.157 122.820 -0.117 0.000 1.897 59 A HA -0.156 3.971 4.320 -0.321 0.000 0.215 59 A C 2.105 179.611 177.584 -0.130 0.000 1.181 59 A CA 1.446 53.374 52.037 -0.181 0.000 0.620 59 A CB -0.430 18.501 19.000 -0.114 0.000 0.821 59 A HN 0.180 nan 8.150 nan 0.000 0.443 60 K N 0.097 120.455 120.400 -0.070 0.000 2.360 60 K HA -0.134 3.994 4.320 -0.321 0.000 0.201 60 K C 1.555 178.129 176.600 -0.044 0.000 1.046 60 K CA 1.292 57.551 56.287 -0.046 0.000 0.940 60 K CB -0.128 32.358 32.500 -0.024 0.000 0.748 60 K HN 0.448 nan 8.250 nan 0.000 0.465 61 K N 0.266 120.635 120.400 -0.053 0.000 2.365 61 K HA 0.019 4.147 4.320 -0.321 0.000 0.199 61 K C 0.287 176.868 176.600 -0.030 0.000 1.045 61 K CA 0.298 56.569 56.287 -0.027 0.000 0.962 61 K CB 0.081 32.576 32.500 -0.007 0.000 0.759 61 K HN 0.161 nan 8.250 nan 0.000 0.469 62 L N 3.477 124.655 121.223 -0.074 0.000 2.349 62 L HA 0.178 4.325 4.340 -0.321 0.000 0.275 62 L C -2.053 174.798 176.870 -0.032 0.000 1.115 62 L CA -2.102 52.703 54.840 -0.060 0.000 0.820 62 L CB 0.422 42.405 42.059 -0.127 0.000 1.135 62 L HN -0.096 nan 8.230 nan 0.000 0.445 63 P HA 0.071 nan 4.420 nan 0.000 0.265 63 P C 0.612 177.906 177.300 -0.009 0.000 1.222 63 P CA 0.569 63.668 63.100 -0.002 0.000 0.767 63 P CB 1.180 32.889 31.700 0.015 0.000 0.801 64 G N 2.214 111.003 108.800 -0.018 0.000 2.380 64 G HA2 -0.159 3.609 3.960 -0.321 0.000 0.197 64 G HA3 -0.159 3.609 3.960 -0.321 0.000 0.197 64 G C -0.292 174.585 174.900 -0.038 0.000 1.001 64 G CA -0.320 44.764 45.100 -0.027 0.000 0.668 64 G HN 0.499 nan 8.290 nan 0.000 0.483 65 V N 2.140 122.032 119.914 -0.037 0.000 2.383 65 V HA 0.714 4.642 4.120 -0.321 0.000 0.275 65 V C 1.117 177.192 176.094 -0.032 0.000 1.036 65 V CA 0.384 62.663 62.300 -0.036 0.000 0.889 65 V CB 0.961 32.757 31.823 -0.045 0.000 0.985 65 V HN 0.674 nan 8.190 nan 0.000 0.459 66 G N 2.955 111.737 108.800 -0.030 0.000 2.857 66 G HA2 0.354 4.121 3.960 -0.321 0.000 0.217 66 G HA3 0.354 4.121 3.960 -0.321 0.000 0.217 66 G C 0.896 175.790 174.900 -0.011 0.000 1.357 66 G CA 0.322 45.408 45.100 -0.024 0.000 1.033 66 G HN 0.517 nan 8.290 nan 0.000 0.571 67 T N 0.627 115.177 114.554 -0.006 0.000 2.857 67 T HA -0.038 4.119 4.350 -0.321 0.000 0.266 67 T C 2.390 177.098 174.700 0.014 0.000 1.048 67 T CA 1.004 63.106 62.100 0.004 0.000 1.139 67 T CB -0.065 68.805 68.868 0.004 0.000 0.874 67 T HN 0.203 nan 8.240 nan 0.000 0.455 68 K N 1.269 121.677 120.400 0.015 0.000 2.057 68 K HA 0.143 4.270 4.320 -0.321 0.000 0.206 68 K C 2.144 178.780 176.600 0.059 0.000 1.050 68 K CA 0.944 57.252 56.287 0.036 0.000 0.935 68 K CB -0.623 31.897 32.500 0.033 0.000 0.715 68 K HN 0.386 nan 8.250 nan 0.000 0.439 69 I N 0.935 121.536 120.570 0.051 0.000 2.617 69 I HA -0.161 3.816 4.170 -0.321 0.000 0.256 69 I C 2.300 178.446 176.117 0.048 0.000 1.167 69 I CA 0.560 61.906 61.300 0.076 0.000 1.469 69 I CB -0.261 37.778 38.000 0.064 0.000 1.098 69 I HN 0.016 nan 8.210 nan 0.000 0.436 70 A N 0.984 123.821 122.820 0.028 0.000 1.877 70 A HA -0.221 3.907 4.320 -0.321 0.000 0.216 70 A C 2.179 179.784 177.584 0.035 0.000 1.186 70 A CA 1.674 53.724 52.037 0.021 0.000 0.620 70 A CB -0.508 18.498 19.000 0.010 0.000 0.822 70 A HN 0.430 nan 8.150 nan 0.000 0.443 71 E N -0.030 120.193 120.200 0.038 0.000 2.047 71 E HA -0.181 3.976 4.350 -0.321 0.000 0.191 71 E C 2.059 178.694 176.600 0.058 0.000 0.987 71 E CA 1.316 57.741 56.400 0.043 0.000 0.799 71 E CB -0.201 29.522 29.700 0.038 0.000 0.752 71 E HN 0.564 nan 8.360 nan 0.000 0.449 72 K N 0.658 121.098 120.400 0.066 0.000 2.103 72 K HA -0.138 3.989 4.320 -0.321 0.000 0.207 72 K C 2.184 178.847 176.600 0.104 0.000 1.048 72 K CA 1.092 57.426 56.287 0.078 0.000 0.930 72 K CB -0.158 32.386 32.500 0.074 0.000 0.716 72 K HN 0.162 nan 8.250 nan 0.000 0.444 73 I N 1.341 121.962 120.570 0.086 0.000 2.252 73 I HA -0.267 3.710 4.170 -0.321 0.000 0.245 73 I C 1.838 178.040 176.117 0.141 0.000 1.102 73 I CA 1.159 62.525 61.300 0.110 0.000 1.385 73 I CB -0.303 37.732 38.000 0.059 0.000 1.064 73 I HN 0.175 nan 8.210 nan 0.000 0.414 74 D N 0.603 121.056 120.400 0.090 0.000 2.097 74 D HA -0.229 4.218 4.640 -0.321 0.000 0.195 74 D C 2.004 178.348 176.300 0.073 0.000 0.989 74 D CA 1.253 55.295 54.000 0.070 0.000 0.827 74 D CB -0.196 40.630 40.800 0.044 0.000 0.966 74 D HN 0.395 nan 8.370 nan 0.000 0.456 75 E N -0.336 119.912 120.200 0.081 0.000 2.085 75 E HA -0.195 3.963 4.350 -0.321 0.000 0.194 75 E C 2.092 178.741 176.600 0.082 0.000 0.994 75 E CA 0.629 57.069 56.400 0.068 0.000 0.801 75 E CB -0.171 29.570 29.700 0.070 0.000 0.743 75 E HN 0.178 nan 8.360 nan 0.000 0.453 76 F N 1.178 121.129 119.950 0.001 0.000 2.102 76 F HA -0.161 4.174 4.527 -0.319 0.000 0.298 76 F C 2.015 177.817 175.800 0.003 0.000 1.105 76 F CA 1.344 59.344 58.000 0.000 0.000 1.239 76 F CB -0.231 38.769 39.000 0.001 0.000 0.991 76 F HN -0.010 nan 8.300 nan 0.000 0.474 77 L N -0.207 121.052 121.223 0.060 0.000 2.131 77 L HA -0.179 3.968 4.340 -0.321 0.000 0.210 77 L C 2.644 179.456 176.870 -0.097 0.000 1.092 77 L CA 1.061 55.882 54.840 -0.031 0.000 0.759 77 L CB -0.969 41.135 42.059 0.075 0.000 0.903 77 L HN 0.268 nan 8.230 nan 0.000 0.435 78 A N -0.763 122.018 122.820 -0.064 0.000 2.066 78 A HA -0.111 4.016 4.320 -0.321 0.000 0.218 78 A C 2.026 179.554 177.584 -0.094 0.000 1.157 78 A CA 1.845 53.847 52.037 -0.059 0.000 0.670 78 A CB -0.380 18.605 19.000 -0.025 0.000 0.804 78 A HN 0.494 nan 8.150 nan 0.000 0.453 79 T N -7.103 107.361 114.554 -0.151 0.000 3.130 79 T HA 0.422 4.579 4.350 -0.321 0.000 0.288 79 T C 1.229 175.780 174.700 -0.249 0.000 0.936 79 T CA 0.994 63.003 62.100 -0.153 0.000 0.897 79 T CB 0.086 68.897 68.868 -0.095 0.000 1.178 79 T HN 1.712 nan 8.240 nan 0.000 0.543 80 G N 1.641 110.151 108.800 -0.483 0.000 2.155 80 G HA2 -0.237 3.530 3.960 -0.321 0.000 0.257 80 G HA3 -0.237 3.530 3.960 -0.321 0.000 0.257 80 G C -0.137 174.413 174.900 -0.583 0.000 0.983 80 G CA 0.655 45.309 45.100 -0.744 0.000 0.676 80 G HN 0.791 nan 8.290 nan 0.000 0.528 81 K N -1.554 118.656 120.400 -0.316 0.000 2.522 81 K HA 0.727 4.855 4.320 -0.321 0.000 0.275 81 K C -1.605 175.072 176.600 0.127 0.000 1.006 81 K CA -1.126 55.168 56.287 0.012 0.000 0.890 81 K CB 2.090 34.584 32.500 -0.011 0.000 1.475 81 K HN 0.229 nan 8.250 nan 0.000 0.441 82 L N 1.940 123.254 121.223 0.151 0.000 2.372 82 L HA 0.395 4.542 4.340 -0.321 0.000 0.273 82 L C 0.736 177.624 176.870 0.031 0.000 0.989 82 L CA -0.082 54.820 54.840 0.102 0.000 0.841 82 L CB 1.349 43.469 42.059 0.103 0.000 1.225 82 L HN 0.579 nan 8.230 nan 0.000 0.414 83 R N 2.187 122.696 120.500 0.015 0.000 2.113 83 R HA -0.218 3.929 4.340 -0.321 0.000 0.244 83 R C 1.683 177.964 176.300 -0.032 0.000 1.142 83 R CA 2.186 58.282 56.100 -0.006 0.000 0.953 83 R CB -0.186 30.112 30.300 -0.003 0.000 0.860 83 R HN 0.639 nan 8.270 nan 0.000 0.438 84 K N 0.952 121.326 120.400 -0.043 0.000 2.113 84 K HA -0.163 3.964 4.320 -0.321 0.000 0.208 84 K C 1.925 178.433 176.600 -0.154 0.000 1.047 84 K CA 1.331 57.562 56.287 -0.094 0.000 0.928 84 K CB -0.029 32.414 32.500 -0.094 0.000 0.716 84 K HN 0.184 nan 8.250 nan 0.000 0.446 85 L N 0.456 121.607 121.223 -0.121 0.000 2.209 85 L HA -0.068 4.079 4.340 -0.321 0.000 0.207 85 L C 2.353 179.175 176.870 -0.080 0.000 1.094 85 L CA 0.565 55.326 54.840 -0.132 0.000 0.790 85 L CB -0.222 41.784 42.059 -0.087 0.000 0.932 85 L HN 0.180 nan 8.230 nan 0.000 0.447 86 E N 0.423 120.597 120.200 -0.044 0.000 2.110 86 E HA -0.264 3.893 4.350 -0.321 0.000 0.193 86 E C 1.978 178.559 176.600 -0.032 0.000 0.988 86 E CA 1.123 57.509 56.400 -0.024 0.000 0.804 86 E CB 0.042 29.735 29.700 -0.011 0.000 0.745 86 E HN 0.411 nan 8.360 nan 0.000 0.458 87 K N 0.865 121.236 120.400 -0.049 0.000 2.007 87 K HA -0.042 4.086 4.320 -0.321 0.000 0.206 87 K C 2.290 178.859 176.600 -0.052 0.000 1.047 87 K CA 0.614 56.875 56.287 -0.043 0.000 0.937 87 K CB -0.112 32.361 32.500 -0.046 0.000 0.718 87 K HN -0.016 nan 8.250 nan 0.000 0.438 88 I N 1.390 121.892 120.570 -0.112 0.000 2.248 88 I HA -0.318 3.660 4.170 -0.321 0.000 0.248 88 I C 2.307 178.410 176.117 -0.023 0.000 1.107 88 I CA 1.358 62.585 61.300 -0.121 0.000 1.373 88 I CB -0.218 37.573 38.000 -0.349 0.000 1.055 88 I HN 0.218 nan 8.210 nan 0.000 0.418 89 R N 0.249 120.734 120.500 -0.025 0.000 2.189 89 R HA -0.130 4.018 4.340 -0.321 0.000 0.223 89 R C 1.861 178.169 176.300 0.014 0.000 1.092 89 R CA 0.844 56.949 56.100 0.008 0.000 0.989 89 R CB -0.165 30.137 30.300 0.004 0.000 0.876 89 R HN 0.543 nan 8.270 nan 0.000 0.457 90 Q N 0.046 119.850 119.800 0.006 0.000 2.392 90 Q HA 0.013 4.161 4.340 -0.321 0.000 0.203 90 Q C -0.035 175.976 176.000 0.018 0.000 0.917 90 Q CA 0.053 55.861 55.803 0.009 0.000 0.939 90 Q CB 0.522 29.261 28.738 0.003 0.000 1.063 90 Q HN 0.178 nan 8.270 nan 0.000 0.516 91 D N 1.212 121.630 120.400 0.030 0.000 2.393 91 D HA -0.027 4.420 4.640 -0.321 0.000 0.232 91 D C -0.050 176.281 176.300 0.053 0.000 1.192 91 D CA -0.105 53.922 54.000 0.045 0.000 0.882 91 D CB 0.838 41.679 40.800 0.068 0.000 1.038 91 D HN 0.073 nan 8.370 nan 0.000 0.499 92 D N 2.574 122.997 120.400 0.039 0.000 2.126 92 D HA -0.187 4.260 4.640 -0.321 0.000 0.190 92 D C 1.639 177.969 176.300 0.051 0.000 1.001 92 D CA 1.385 55.407 54.000 0.036 0.000 0.841 92 D CB -0.173 40.641 40.800 0.024 0.000 0.949 92 D HN 0.436 nan 8.370 nan 0.000 0.446 93 T N 0.804 115.390 114.554 0.054 0.000 2.635 93 T HA -0.143 4.014 4.350 -0.321 0.000 0.267 93 T C 2.243 176.989 174.700 0.077 0.000 1.040 93 T CA 1.798 63.933 62.100 0.059 0.000 1.156 93 T CB -0.294 68.605 68.868 0.052 0.000 0.863 93 T HN 0.069 nan 8.240 nan 0.000 0.430 94 S N 0.969 116.731 115.700 0.103 0.000 2.399 94 S HA -0.068 4.209 4.470 -0.321 0.000 0.231 94 S C 2.478 177.161 174.600 0.138 0.000 1.022 94 S CA 0.943 59.231 58.200 0.146 0.000 0.983 94 S CB -0.310 63.041 63.200 0.252 0.000 0.803 94 S HN 0.403 nan 8.310 nan 0.000 0.480 95 S N 1.439 117.207 115.700 0.113 0.000 2.368 95 S HA -0.036 4.241 4.470 -0.321 0.000 0.224 95 S C 2.217 176.899 174.600 0.136 0.000 1.029 95 S CA 1.028 59.295 58.200 0.111 0.000 0.988 95 S CB -0.278 62.963 63.200 0.068 0.000 0.838 95 S HN 0.487 nan 8.310 nan 0.000 0.462 96 S N 1.632 117.401 115.700 0.116 0.000 2.355 96 S HA 0.034 4.311 4.470 -0.321 0.000 0.222 96 S C 1.814 176.509 174.600 0.158 0.000 1.031 96 S CA 0.986 59.274 58.200 0.147 0.000 0.993 96 S CB -0.392 62.868 63.200 0.100 0.000 0.859 96 S HN 0.414 nan 8.310 nan 0.000 0.453 97 I N 2.071 122.703 120.570 0.103 0.000 2.179 97 I HA -0.207 3.771 4.170 -0.321 0.000 0.242 97 I C 2.375 178.526 176.117 0.056 0.000 1.088 97 I CA 0.923 62.260 61.300 0.061 0.000 1.357 97 I CB -0.485 37.528 38.000 0.021 0.000 1.051 97 I HN 0.264 nan 8.210 nan 0.000 0.409 98 N N 0.797 119.553 118.700 0.093 0.000 2.069 98 N HA -0.224 4.323 4.740 -0.321 0.000 0.191 98 N C 1.870 177.447 175.510 0.113 0.000 1.031 98 N CA 1.559 54.668 53.050 0.098 0.000 0.852 98 N CB -0.373 38.199 38.487 0.143 0.000 1.018 98 N HN 0.260 nan 8.380 nan 0.000 0.423 99 F N 1.924 121.893 119.950 0.033 0.000 2.134 99 F HA -0.040 4.294 4.527 -0.321 0.000 0.299 99 F C 2.173 177.961 175.800 -0.019 0.000 1.097 99 F CA 0.999 59.010 58.000 0.019 0.000 1.264 99 F CB -0.481 38.517 39.000 -0.003 0.000 1.001 99 F HN -0.053 nan 8.300 nan 0.000 0.479 100 L N 0.005 121.105 121.223 -0.206 0.000 2.131 100 L HA -0.195 3.952 4.340 -0.321 0.000 0.210 100 L C 2.452 179.177 176.870 -0.242 0.000 1.092 100 L CA 1.693 56.353 54.840 -0.299 0.000 0.759 100 L CB -1.274 40.774 42.059 -0.019 0.000 0.903 100 L HN 0.315 nan 8.230 nan 0.000 0.435 101 T N -3.138 111.334 114.554 -0.136 0.000 3.051 101 T HA -0.148 4.010 4.350 -0.321 0.000 0.269 101 T C 1.800 176.445 174.700 -0.091 0.000 1.127 101 T CA 0.584 62.627 62.100 -0.095 0.000 1.107 101 T CB -0.302 68.527 68.868 -0.065 0.000 0.898 101 T HN 0.310 nan 8.240 nan 0.000 0.517 102 R N 0.593 121.006 120.500 -0.144 0.000 2.280 102 R HA 0.177 4.324 4.340 -0.321 0.000 0.207 102 R C 0.114 176.440 176.300 0.044 0.000 1.043 102 R CA 0.072 56.160 56.100 -0.019 0.000 1.006 102 R CB -0.129 30.196 30.300 0.042 0.000 0.885 102 R HN 0.316 nan 8.270 nan 0.000 0.467 103 V N 1.373 121.219 119.914 -0.114 0.000 2.461 103 V HA 0.028 3.956 4.120 -0.321 0.000 0.275 103 V C 0.522 176.620 176.094 0.007 0.000 1.047 103 V CA -0.392 61.886 62.300 -0.037 0.000 0.955 103 V CB 1.542 33.243 31.823 -0.203 0.000 0.988 103 V HN 0.132 nan 8.190 nan 0.000 0.471 104 S N 4.087 119.862 115.700 0.126 0.000 2.546 104 S HA 0.363 4.640 4.470 -0.321 0.000 0.290 104 S C 1.359 175.817 174.600 -0.236 0.000 1.290 104 S CA 0.894 59.152 58.200 0.097 0.000 1.069 104 S CB 0.016 63.444 63.200 0.380 0.000 0.846 104 S HN 1.755 nan 8.310 nan 0.000 0.495 105 G N 3.873 112.333 108.800 -0.567 0.000 2.258 105 G HA2 -0.205 3.563 3.960 -0.321 0.000 0.233 105 G HA3 -0.205 3.563 3.960 -0.321 0.000 0.233 105 G C 0.135 174.855 174.900 -0.299 0.000 1.006 105 G CA 0.118 44.711 45.100 -0.844 0.000 0.620 105 G HN 0.754 nan 8.290 nan 0.000 0.511 106 I N 2.264 122.734 120.570 -0.167 0.000 2.312 106 I HA 0.576 4.553 4.170 -0.321 0.000 0.290 106 I C 1.110 177.174 176.117 -0.088 0.000 1.008 106 I CA -0.150 61.108 61.300 -0.070 0.000 1.226 106 I CB 1.308 39.310 38.000 0.003 0.000 1.371 106 I HN 0.206 nan 8.210 nan 0.000 0.468 107 G N 6.100 114.841 108.800 -0.098 0.000 2.753 107 G HA2 0.431 4.198 3.960 -0.321 0.000 0.285 107 G HA3 0.431 4.198 3.960 -0.321 0.000 0.285 107 G C -2.168 172.667 174.900 -0.107 0.000 1.344 107 G CA -1.117 43.922 45.100 -0.102 0.000 1.050 107 G HN 0.314 nan 8.290 nan 0.000 0.532 108 P HA -0.131 nan 4.420 nan 0.000 0.216 108 P C 2.247 179.475 177.300 -0.120 0.000 1.153 108 P CA 1.903 64.932 63.100 -0.118 0.000 0.858 108 P CB 0.167 31.786 31.700 -0.134 0.000 0.789 109 S N -0.751 114.872 115.700 -0.128 0.000 2.351 109 S HA -0.211 4.066 4.470 -0.321 0.000 0.220 109 S C 2.031 176.508 174.600 -0.205 0.000 1.035 109 S CA 1.705 59.819 58.200 -0.143 0.000 1.031 109 S CB -1.196 61.927 63.200 -0.128 0.000 0.928 109 S HN 0.085 nan 8.310 nan 0.000 0.433 110 A N 1.215 123.885 122.820 -0.250 0.000 1.972 110 A HA 0.188 4.316 4.320 -0.321 0.000 0.219 110 A C 2.412 179.704 177.584 -0.487 0.000 1.169 110 A CA 1.924 53.680 52.037 -0.467 0.000 0.635 110 A CB -1.281 17.489 19.000 -0.383 0.000 0.810 110 A HN 0.759 nan 8.150 nan 0.000 0.446 111 A N -0.218 122.498 122.820 -0.174 0.000 1.855 111 A HA -0.155 3.972 4.320 -0.321 0.000 0.215 111 A C 2.245 179.812 177.584 -0.029 0.000 1.191 111 A CA 1.705 53.735 52.037 -0.012 0.000 0.613 111 A CB -0.530 18.465 19.000 -0.008 0.000 0.829 111 A HN 0.527 nan 8.150 nan 0.000 0.442 112 R N -0.142 120.312 120.500 -0.077 0.000 2.127 112 R HA -0.171 3.976 4.340 -0.321 0.000 0.238 112 R C 2.235 178.492 176.300 -0.073 0.000 1.134 112 R CA 1.915 57.980 56.100 -0.057 0.000 0.975 112 R CB -0.219 30.039 30.300 -0.071 0.000 0.865 112 R HN 0.597 nan 8.270 nan 0.000 0.447 113 K N -0.337 119.963 120.400 -0.167 0.000 1.984 113 K HA -0.150 3.977 4.320 -0.321 0.000 0.209 113 K C 1.808 178.349 176.600 -0.099 0.000 1.046 113 K CA 1.702 57.872 56.287 -0.195 0.000 0.934 113 K CB -0.224 32.062 32.500 -0.358 0.000 0.717 113 K HN 0.032 nan 8.250 nan 0.000 0.438 114 F N 1.242 121.174 119.950 -0.030 0.000 2.120 114 F HA -0.225 4.109 4.527 -0.322 0.000 0.300 114 F C 2.341 178.131 175.800 -0.016 0.000 1.095 114 F CA 0.902 58.886 58.000 -0.027 0.000 1.249 114 F CB -1.046 37.932 39.000 -0.036 0.000 0.995 114 F HN -0.117 nan 8.300 nan 0.000 0.480 115 V N 0.046 120.063 119.914 0.171 0.000 2.392 115 V HA -0.296 3.631 4.120 -0.321 0.000 0.249 115 V C 1.887 178.021 176.094 0.067 0.000 1.059 115 V CA 2.194 64.554 62.300 0.101 0.000 1.051 115 V CB -0.640 31.225 31.823 0.069 0.000 0.658 115 V HN 0.205 nan 8.190 nan 0.000 0.455 116 D N -0.126 120.303 120.400 0.048 0.000 2.178 116 D HA -0.112 4.336 4.640 -0.321 0.000 0.202 116 D C 2.006 178.330 176.300 0.039 0.000 0.974 116 D CA 0.938 54.955 54.000 0.029 0.000 0.841 116 D CB -0.122 40.681 40.800 0.004 0.000 0.953 116 D HN 0.552 nan 8.370 nan 0.000 0.478 117 E N -0.707 119.533 120.200 0.067 0.000 2.476 117 E HA 0.248 4.406 4.350 -0.321 0.000 0.191 117 E C 1.089 177.728 176.600 0.064 0.000 1.064 117 E CA 0.274 56.717 56.400 0.071 0.000 0.866 117 E CB 0.444 30.211 29.700 0.112 0.000 0.952 117 E HN 0.273 nan 8.360 nan 0.000 0.492 118 G N 1.630 110.465 108.800 0.058 0.000 2.175 118 G HA2 -0.283 3.484 3.960 -0.321 0.000 0.244 118 G HA3 -0.283 3.484 3.960 -0.321 0.000 0.244 118 G C 0.268 175.187 174.900 0.032 0.000 0.982 118 G CA -0.227 44.896 45.100 0.038 0.000 0.641 118 G HN 0.265 nan 8.290 nan 0.000 0.527 119 I N 1.207 121.809 120.570 0.053 0.000 2.301 119 I HA 0.393 4.371 4.170 -0.321 0.000 0.292 119 I C 0.963 177.105 176.117 0.042 0.000 1.046 119 I CA 0.165 61.468 61.300 0.005 0.000 1.282 119 I CB 1.064 39.014 38.000 -0.083 0.000 1.409 119 I HN 0.333 nan 8.210 nan 0.000 0.484 120 K N 3.177 123.594 120.400 0.029 0.000 2.625 120 K HA 0.241 4.368 4.320 -0.321 0.000 0.190 120 K C -0.324 176.327 176.600 0.084 0.000 1.174 120 K CA -0.402 55.929 56.287 0.073 0.000 1.103 120 K CB 0.579 33.118 32.500 0.065 0.000 0.900 120 K HN 0.550 nan 8.250 nan 0.000 0.540 121 T N -2.607 111.978 114.554 0.050 0.000 2.864 121 T HA 0.286 4.443 4.350 -0.321 0.000 0.299 121 T C 0.502 175.249 174.700 0.078 0.000 1.166 121 T CA -0.970 61.142 62.100 0.020 0.000 1.007 121 T CB 1.621 70.449 68.868 -0.067 0.000 1.219 121 T HN 0.006 nan 8.240 nan 0.000 0.506 122 L N 0.898 122.184 121.223 0.106 0.000 2.079 122 L HA 0.011 4.159 4.340 -0.321 0.000 0.210 122 L C 2.211 179.062 176.870 -0.031 0.000 1.081 122 L CA 2.059 56.939 54.840 0.066 0.000 0.752 122 L CB -1.037 41.065 42.059 0.072 0.000 0.896 122 L HN 0.817 nan 8.230 nan 0.000 0.433 123 E N -0.325 119.852 120.200 -0.038 0.000 2.047 123 E HA -0.165 3.993 4.350 -0.321 0.000 0.191 123 E C 1.942 178.504 176.600 -0.063 0.000 0.987 123 E CA 1.312 57.682 56.400 -0.048 0.000 0.799 123 E CB -0.451 29.222 29.700 -0.044 0.000 0.752 123 E HN 0.482 nan 8.360 nan 0.000 0.449 124 D N 0.312 120.674 120.400 -0.063 0.000 2.149 124 D HA -0.157 4.291 4.640 -0.321 0.000 0.198 124 D C 1.976 178.197 176.300 -0.131 0.000 0.990 124 D CA 0.864 54.816 54.000 -0.080 0.000 0.839 124 D CB -0.158 40.602 40.800 -0.067 0.000 0.948 124 D HN 0.185 nan 8.370 nan 0.000 0.460 125 L N 0.199 121.327 121.223 -0.158 0.000 2.109 125 L HA -0.059 4.088 4.340 -0.321 0.000 0.207 125 L C 2.564 179.327 176.870 -0.179 0.000 1.086 125 L CA 0.810 55.509 54.840 -0.235 0.000 0.760 125 L CB -0.187 41.713 42.059 -0.264 0.000 0.910 125 L HN -0.105 nan 8.230 nan 0.000 0.437 126 R N 0.689 121.112 120.500 -0.128 0.000 2.193 126 R HA -0.148 3.999 4.340 -0.321 0.000 0.229 126 R C 1.993 178.239 176.300 -0.090 0.000 1.110 126 R CA 1.199 57.237 56.100 -0.104 0.000 0.988 126 R CB -0.069 30.184 30.300 -0.077 0.000 0.871 126 R HN 0.479 nan 8.270 nan 0.000 0.458 127 K N -1.101 119.246 120.400 -0.088 0.000 2.367 127 K HA 0.102 4.229 4.320 -0.321 0.000 0.194 127 K C 0.647 177.202 176.600 -0.075 0.000 1.027 127 K CA 0.401 56.646 56.287 -0.070 0.000 1.075 127 K CB 0.457 32.923 32.500 -0.056 0.000 0.845 127 K HN -0.019 nan 8.250 nan 0.000 0.529 128 N N 1.882 120.518 118.700 -0.107 0.000 2.338 128 N HA 0.013 4.561 4.740 -0.321 0.000 0.251 128 N C 0.185 175.625 175.510 -0.117 0.000 1.199 128 N CA 0.056 53.041 53.050 -0.108 0.000 0.879 128 N CB 0.944 39.345 38.487 -0.143 0.000 1.159 128 N HN 0.340 nan 8.380 nan 0.000 0.514 129 E N 1.444 121.583 120.200 -0.103 0.000 2.233 129 E HA -0.206 3.951 4.350 -0.321 0.000 0.199 129 E C 0.878 177.447 176.600 -0.051 0.000 1.004 129 E CA 1.308 57.654 56.400 -0.090 0.000 0.819 129 E CB 0.241 29.895 29.700 -0.077 0.000 0.738 129 E HN 0.397 nan 8.360 nan 0.000 0.478 130 D N -0.008 120.371 120.400 -0.036 0.000 2.350 130 D HA -0.164 4.283 4.640 -0.321 0.000 0.216 130 D C 1.015 177.321 176.300 0.011 0.000 0.968 130 D CA 0.723 54.718 54.000 -0.008 0.000 0.894 130 D CB -0.091 40.706 40.800 -0.006 0.000 0.909 130 D HN 0.190 nan 8.370 nan 0.000 0.520 131 K N 0.007 120.410 120.400 0.004 0.000 2.358 131 K HA 0.256 4.383 4.320 -0.321 0.000 0.197 131 K C 0.446 177.118 176.600 0.120 0.000 1.025 131 K CA -0.126 56.201 56.287 0.067 0.000 1.104 131 K CB 0.956 33.507 32.500 0.084 0.000 0.855 131 K HN 0.145 nan 8.250 nan 0.000 0.531 132 L N 2.205 123.458 121.223 0.051 0.000 2.334 132 L HA 0.229 4.376 4.340 -0.321 0.000 0.275 132 L C 0.083 177.001 176.870 0.080 0.000 1.036 132 L CA -1.169 53.718 54.840 0.078 0.000 0.807 132 L CB 0.960 43.008 42.059 -0.018 0.000 1.231 132 L HN 0.120 nan 8.230 nan 0.000 0.438 133 N N -1.126 117.632 118.700 0.098 0.000 2.408 133 N HA 0.013 4.561 4.740 -0.321 0.000 0.260 133 N C 0.746 176.331 175.510 0.126 0.000 1.242 133 N CA -0.371 52.744 53.050 0.109 0.000 0.959 133 N CB 0.268 38.819 38.487 0.108 0.000 1.201 133 N HN 0.569 nan 8.380 nan 0.000 0.511 134 H N -0.798 118.318 119.070 0.077 0.000 2.292 134 H HA -0.281 4.082 4.556 -0.321 0.000 0.292 134 H C 1.817 177.227 175.328 0.136 0.000 1.100 134 H CA 2.650 58.748 56.048 0.083 0.000 1.238 134 H CB -0.508 29.296 29.762 0.070 0.000 1.355 134 H HN 0.831 nan 8.280 nan 0.000 0.484 135 H N -0.448 118.593 119.070 -0.048 0.000 2.290 135 H HA -0.158 4.205 4.556 -0.322 0.000 0.298 135 H C 2.290 177.579 175.328 -0.065 0.000 1.087 135 H CA 1.476 57.482 56.048 -0.071 0.000 1.291 135 H CB 0.130 29.905 29.762 0.021 0.000 1.369 135 H HN 0.539 nan 8.280 nan 0.000 0.492 136 Q N 0.117 119.940 119.800 0.038 0.000 2.135 136 Q HA -0.167 3.980 4.340 -0.321 0.000 0.204 136 Q C 2.520 178.493 176.000 -0.045 0.000 0.981 136 Q CA 1.348 57.125 55.803 -0.043 0.000 0.856 136 Q CB -0.035 28.698 28.738 -0.008 0.000 0.902 136 Q HN 0.489 nan 8.270 nan 0.000 0.425 137 R N 0.083 120.545 120.500 -0.063 0.000 2.073 137 R HA -0.121 4.026 4.340 -0.321 0.000 0.234 137 R C 2.226 178.436 176.300 -0.149 0.000 1.134 137 R CA 1.142 57.174 56.100 -0.112 0.000 0.952 137 R CB -0.193 30.042 30.300 -0.108 0.000 0.850 137 R HN 0.244 nan 8.270 nan 0.000 0.433 138 I N -0.049 120.431 120.570 -0.150 0.000 2.252 138 I HA -0.114 3.863 4.170 -0.321 0.000 0.245 138 I C 2.482 178.605 176.117 0.010 0.000 1.102 138 I CA 1.487 62.731 61.300 -0.093 0.000 1.385 138 I CB -1.761 36.228 38.000 -0.017 0.000 1.064 138 I HN 0.265 nan 8.210 nan 0.000 0.414 139 G N 1.315 110.192 108.800 0.128 0.000 2.440 139 G HA2 -0.259 3.508 3.960 -0.321 0.000 0.218 139 G HA3 -0.259 3.508 3.960 -0.321 0.000 0.218 139 G C 1.755 176.654 174.900 -0.000 0.000 1.154 139 G CA 0.781 45.985 45.100 0.173 0.000 0.767 139 G HN 0.327 nan 8.290 nan 0.000 0.552 140 L N 0.922 122.102 121.223 -0.072 0.000 2.017 140 L HA 0.060 4.208 4.340 -0.321 0.000 0.208 140 L C 2.647 179.422 176.870 -0.159 0.000 1.073 140 L CA 2.599 57.369 54.840 -0.118 0.000 0.745 140 L CB -0.718 41.246 42.059 -0.158 0.000 0.894 140 L HN 0.274 nan 8.230 nan 0.000 0.432 141 K N -1.549 118.680 120.400 -0.285 0.000 2.113 141 K HA -0.246 3.881 4.320 -0.321 0.000 0.208 141 K C 1.210 177.438 176.600 -0.620 0.000 1.047 141 K CA 2.094 58.085 56.287 -0.493 0.000 0.928 141 K CB -0.242 31.828 32.500 -0.717 0.000 0.716 141 K HN 0.453 nan 8.250 nan 0.000 0.446 142 Y N -0.821 119.238 120.300 -0.401 0.000 2.555 142 Y HA 0.095 4.453 4.550 -0.320 0.000 0.259 142 Y C 1.143 176.655 175.900 -0.647 0.000 1.179 142 Y CA -0.910 56.779 58.100 -0.686 0.000 1.230 142 Y CB -0.233 37.412 38.460 -1.357 0.000 1.146 142 Y HN 0.041 nan 8.280 nan 0.000 0.526 143 F N 1.286 121.045 119.950 -0.319 0.000 2.050 143 F HA -0.333 4.001 4.527 -0.321 0.000 0.294 143 F C 2.261 178.030 175.800 -0.051 0.000 1.113 143 F CA 2.175 60.086 58.000 -0.148 0.000 1.225 143 F CB -0.816 38.134 39.000 -0.083 0.000 0.953 143 F HN 0.127 nan 8.300 nan 0.000 0.501 144 G N -0.468 108.184 108.800 -0.248 0.000 2.491 144 G HA2 -0.338 3.430 3.960 -0.321 0.000 0.218 144 G HA3 -0.338 3.430 3.960 -0.321 0.000 0.218 144 G C 1.381 176.180 174.900 -0.168 0.000 1.180 144 G CA 1.151 46.078 45.100 -0.289 0.000 0.774 144 G HN 0.429 nan 8.290 nan 0.000 0.562 145 D N 0.378 120.747 120.400 -0.051 0.000 2.133 145 D HA -0.097 4.351 4.640 -0.321 0.000 0.195 145 D C 2.118 178.545 176.300 0.211 0.000 0.997 145 D CA 0.628 54.676 54.000 0.081 0.000 0.840 145 D CB -0.391 40.503 40.800 0.157 0.000 0.947 145 D HN 0.264 nan 8.370 nan 0.000 0.452 146 F N 1.168 121.104 119.950 -0.022 0.000 2.546 146 F HA -0.017 4.319 4.527 -0.318 0.000 0.298 146 F C 2.182 177.934 175.800 -0.081 0.000 1.120 146 F CA 0.373 58.351 58.000 -0.036 0.000 1.456 146 F CB -0.473 38.534 39.000 0.011 0.000 1.088 146 F HN 0.009 nan 8.300 nan 0.000 0.572 147 E N 0.528 120.743 120.200 0.024 0.000 2.170 147 E HA -0.055 4.103 4.350 -0.321 0.000 0.191 147 E C 0.713 177.310 176.600 -0.004 0.000 0.981 147 E CA 0.314 56.679 56.400 -0.058 0.000 0.830 147 E CB 0.015 29.591 29.700 -0.207 0.000 0.775 147 E HN 0.334 nan 8.360 nan 0.000 0.470 148 K N 1.837 122.248 120.400 0.019 0.000 2.326 148 K HA 0.131 4.259 4.320 -0.321 0.000 0.275 148 K C 0.587 177.209 176.600 0.036 0.000 1.018 148 K CA -0.155 56.150 56.287 0.030 0.000 0.962 148 K CB 0.907 33.433 32.500 0.044 0.000 0.953 148 K HN -0.136 nan 8.250 nan 0.000 0.475 149 R N 1.806 122.323 120.500 0.029 0.000 2.583 149 R HA 0.361 4.509 4.340 -0.321 0.000 0.268 149 R C 0.337 176.655 176.300 0.030 0.000 1.101 149 R CA -0.463 55.651 56.100 0.024 0.000 1.180 149 R CB 0.396 30.709 30.300 0.021 0.000 1.128 149 R HN 0.542 nan 8.270 nan 0.000 0.568 150 I N 2.800 123.384 120.570 0.023 0.000 2.355 150 I HA 0.255 4.232 4.170 -0.321 0.000 0.288 150 I C -2.141 174.000 176.117 0.040 0.000 0.999 150 I CA -2.391 58.926 61.300 0.028 0.000 1.163 150 I CB 1.813 39.818 38.000 0.008 0.000 1.316 150 I HN 0.110 nan 8.210 nan 0.000 0.454 151 P HA 0.146 nan 4.420 nan 0.000 0.271 151 P C 0.548 177.887 177.300 0.065 0.000 1.216 151 P CA -0.327 62.805 63.100 0.052 0.000 0.776 151 P CB 0.785 32.520 31.700 0.059 0.000 0.881 152 R N 2.949 123.493 120.500 0.073 0.000 2.103 152 R HA -0.240 3.907 4.340 -0.321 0.000 0.242 152 R C 1.852 178.225 176.300 0.123 0.000 1.142 152 R CA 1.711 57.884 56.100 0.122 0.000 0.960 152 R CB -0.318 30.025 30.300 0.072 0.000 0.858 152 R HN 0.550 nan 8.270 nan 0.000 0.439 153 E N 0.249 120.495 120.200 0.076 0.000 2.171 153 E HA -0.245 3.912 4.350 -0.321 0.000 0.197 153 E C 1.448 178.071 176.600 0.039 0.000 0.997 153 E CA 1.459 57.896 56.400 0.062 0.000 0.810 153 E CB 0.082 29.814 29.700 0.053 0.000 0.738 153 E HN 0.492 nan 8.360 nan 0.000 0.467 154 E N -0.712 119.504 120.200 0.026 0.000 2.112 154 E HA -0.099 4.058 4.350 -0.321 0.000 0.190 154 E C 2.109 178.676 176.600 -0.055 0.000 0.979 154 E CA 0.530 56.905 56.400 -0.043 0.000 0.814 154 E CB 0.109 29.780 29.700 -0.048 0.000 0.762 154 E HN 0.258 nan 8.360 nan 0.000 0.460 155 M N 0.335 119.934 119.600 -0.003 0.000 2.159 155 M HA -0.147 4.141 4.480 -0.321 0.000 0.263 155 M C 2.251 178.465 176.300 -0.143 0.000 1.063 155 M CA 1.291 56.549 55.300 -0.069 0.000 1.110 155 M CB -0.702 31.943 32.600 0.076 0.000 1.374 155 M HN 0.199 nan 8.290 nan 0.000 0.411 156 L N -0.443 120.784 121.223 0.007 0.000 2.093 156 L HA -0.233 3.915 4.340 -0.321 0.000 0.208 156 L C 2.523 179.357 176.870 -0.061 0.000 1.085 156 L CA 1.174 56.018 54.840 0.007 0.000 0.755 156 L CB -0.575 41.539 42.059 0.093 0.000 0.904 156 L HN 0.395 nan 8.230 nan 0.000 0.435 157 Q N -0.589 119.171 119.800 -0.065 0.000 2.119 157 Q HA -0.179 3.968 4.340 -0.321 0.000 0.201 157 Q C 2.273 178.196 176.000 -0.129 0.000 0.972 157 Q CA 1.412 57.162 55.803 -0.088 0.000 0.847 157 Q CB -0.110 28.566 28.738 -0.103 0.000 0.903 157 Q HN 0.522 nan 8.270 nan 0.000 0.433 158 M N 0.182 119.705 119.600 -0.128 0.000 2.175 158 M HA -0.204 4.084 4.480 -0.321 0.000 0.264 158 M C 2.342 178.491 176.300 -0.252 0.000 1.063 158 M CA 1.422 56.645 55.300 -0.129 0.000 1.119 158 M CB -0.200 32.403 32.600 0.004 0.000 1.377 158 M HN 0.204 nan 8.290 nan 0.000 0.415 159 Q N 0.884 120.535 119.800 -0.249 0.000 2.061 159 Q HA -0.237 3.911 4.340 -0.321 0.000 0.204 159 Q C 1.427 177.304 176.000 -0.205 0.000 0.984 159 Q CA 1.886 57.533 55.803 -0.259 0.000 0.846 159 Q CB -0.028 28.537 28.738 -0.290 0.000 0.902 159 Q HN 0.414 nan 8.270 nan 0.000 0.421 160 D N 0.319 120.619 120.400 -0.166 0.000 2.123 160 D HA -0.156 4.292 4.640 -0.321 0.000 0.196 160 D C 1.951 178.138 176.300 -0.189 0.000 0.992 160 D CA 1.242 55.160 54.000 -0.137 0.000 0.833 160 D CB -0.135 40.607 40.800 -0.097 0.000 0.954 160 D HN 0.395 nan 8.370 nan 0.000 0.455 161 I N 0.368 120.771 120.570 -0.279 0.000 2.252 161 I HA -0.213 3.765 4.170 -0.321 0.000 0.245 161 I C 2.448 178.301 176.117 -0.441 0.000 1.102 161 I CA 0.548 61.618 61.300 -0.384 0.000 1.385 161 I CB -0.089 37.554 38.000 -0.594 0.000 1.064 161 I HN -0.113 nan 8.210 nan 0.000 0.414 162 V N 0.622 120.243 119.914 -0.488 0.000 2.307 162 V HA -0.256 3.671 4.120 -0.321 0.000 0.245 162 V C 2.377 178.340 176.094 -0.218 0.000 1.045 162 V CA 1.518 63.596 62.300 -0.371 0.000 1.024 162 V CB -0.444 31.209 31.823 -0.284 0.000 0.651 162 V HN 0.263 nan 8.190 nan 0.000 0.449 163 L N 0.419 121.539 121.223 -0.170 0.000 2.046 163 L HA -0.130 4.017 4.340 -0.321 0.000 0.208 163 L C 2.263 179.084 176.870 -0.083 0.000 1.077 163 L CA 1.799 56.580 54.840 -0.099 0.000 0.747 163 L CB -1.037 40.979 42.059 -0.071 0.000 0.896 163 L HN 0.337 nan 8.230 nan 0.000 0.432 164 N N -0.668 117.971 118.700 -0.102 0.000 2.216 164 N HA -0.137 4.410 4.740 -0.321 0.000 0.183 164 N C 1.653 177.118 175.510 -0.076 0.000 1.017 164 N CA 0.820 53.825 53.050 -0.076 0.000 0.861 164 N CB 0.023 38.463 38.487 -0.079 0.000 0.986 164 N HN 0.349 nan 8.380 nan 0.000 0.428 165 E N 0.651 120.780 120.200 -0.119 0.000 2.208 165 E HA -0.020 4.137 4.350 -0.321 0.000 0.193 165 E C 2.118 178.665 176.600 -0.089 0.000 0.988 165 E CA 0.185 56.520 56.400 -0.109 0.000 0.828 165 E CB -0.127 29.479 29.700 -0.157 0.000 0.763 165 E HN 0.111 nan 8.360 nan 0.000 0.478 166 V N 1.566 121.421 119.914 -0.099 0.000 2.244 166 V HA -0.226 3.702 4.120 -0.321 0.000 0.244 166 V C 2.545 178.672 176.094 0.055 0.000 1.042 166 V CA 1.785 64.031 62.300 -0.091 0.000 1.006 166 V CB -0.402 31.357 31.823 -0.107 0.000 0.641 166 V HN 0.208 nan 8.190 nan 0.000 0.446 167 K N 0.142 120.574 120.400 0.054 0.000 2.160 167 K HA -0.259 3.869 4.320 -0.321 0.000 0.206 167 K C 2.109 178.755 176.600 0.076 0.000 1.047 167 K CA 1.723 58.060 56.287 0.083 0.000 0.930 167 K CB -0.122 32.399 32.500 0.036 0.000 0.720 167 K HN 0.420 nan 8.250 nan 0.000 0.450 168 K N -0.090 120.334 120.400 0.040 0.000 2.283 168 K HA -0.070 4.057 4.320 -0.321 0.000 0.202 168 K C 1.821 178.455 176.600 0.056 0.000 1.048 168 K CA 0.967 57.273 56.287 0.031 0.000 0.948 168 K CB 0.222 32.723 32.500 0.002 0.000 0.742 168 K HN 0.012 nan 8.250 nan 0.000 0.458 169 V N 0.404 120.377 119.914 0.099 0.000 2.446 169 V HA -0.049 3.878 4.120 -0.321 0.000 0.244 169 V C 0.493 176.701 176.094 0.189 0.000 1.039 169 V CA 0.867 63.253 62.300 0.144 0.000 1.045 169 V CB -0.030 31.900 31.823 0.178 0.000 0.681 169 V HN 0.304 nan 8.190 nan 0.000 0.459 170 D N -0.984 119.570 120.400 0.257 0.000 2.614 170 D HA 0.072 4.519 4.640 -0.321 0.000 0.203 170 D C 0.682 177.064 176.300 0.137 0.000 1.312 170 D CA 0.504 54.584 54.000 0.134 0.000 0.889 170 D CB 1.804 42.580 40.800 -0.041 0.000 1.615 170 D HN 0.155 nan 8.370 nan 0.000 0.567 171 S N 2.201 117.940 115.700 0.065 0.000 2.571 171 S HA -0.109 4.168 4.470 -0.321 0.000 0.245 171 S C 1.005 175.612 174.600 0.011 0.000 0.976 171 S CA 0.742 58.968 58.200 0.043 0.000 0.954 171 S CB 0.045 63.255 63.200 0.017 0.000 0.756 171 S HN 0.557 nan 8.310 nan 0.000 0.535 172 E N -0.648 119.530 120.200 -0.036 0.000 2.481 172 E HA 0.201 4.358 4.350 -0.321 0.000 0.198 172 E C -0.729 175.803 176.600 -0.114 0.000 1.027 172 E CA -0.357 55.960 56.400 -0.138 0.000 0.900 172 E CB 0.263 29.787 29.700 -0.294 0.000 0.993 172 E HN 0.543 nan 8.360 nan 0.000 0.482 173 Y N 0.540 120.872 120.300 0.053 0.000 2.379 173 Y HA 0.186 4.542 4.550 -0.322 0.000 0.337 173 Y C 0.453 176.372 175.900 0.031 0.000 1.238 173 Y CA 0.149 58.304 58.100 0.093 0.000 1.405 173 Y CB 0.565 39.093 38.460 0.115 0.000 1.310 173 Y HN -0.102 nan 8.280 nan 0.000 0.569 174 I N 2.831 123.544 120.570 0.239 0.000 2.448 174 I HA 0.417 4.394 4.170 -0.321 0.000 0.281 174 I C -0.737 175.465 176.117 0.142 0.000 1.027 174 I CA -0.717 60.655 61.300 0.120 0.000 1.111 174 I CB 1.057 39.074 38.000 0.027 0.000 1.236 174 I HN 0.619 nan 8.210 nan 0.000 0.452 175 A N 4.613 127.493 122.820 0.100 0.000 2.260 175 A HA 0.760 4.887 4.320 -0.321 0.000 0.314 175 A C -0.185 177.455 177.584 0.094 0.000 1.257 175 A CA -0.265 51.822 52.037 0.083 0.000 0.871 175 A CB 0.517 19.523 19.000 0.011 0.000 1.166 175 A HN 0.577 nan 8.150 nan 0.000 0.522 176 T N 2.320 116.964 114.554 0.151 0.000 2.792 176 T HA 0.432 4.589 4.350 -0.321 0.000 0.280 176 T C -0.266 174.511 174.700 0.129 0.000 0.990 176 T CA -0.342 61.859 62.100 0.168 0.000 0.960 176 T CB 1.303 70.344 68.868 0.289 0.000 0.939 176 T HN 0.381 nan 8.240 nan 0.000 0.439 177 V N 3.607 123.563 119.914 0.070 0.000 2.432 177 V HA 0.242 4.169 4.120 -0.321 0.000 0.271 177 V C 0.466 176.620 176.094 0.101 0.000 1.046 177 V CA -0.252 62.043 62.300 -0.008 0.000 0.945 177 V CB 0.016 31.694 31.823 -0.240 0.000 0.992 177 V HN 1.107 nan 8.190 nan 0.000 0.471 178 C N 3.060 122.355 119.300 -0.008 0.000 3.178 178 C HA 0.919 5.186 4.460 -0.321 0.000 0.099 178 C C 1.441 176.370 174.990 -0.102 0.000 2.497 178 C CA 0.268 59.273 59.018 -0.022 0.000 1.927 178 C CB -0.154 27.554 27.740 -0.054 0.000 3.085 178 C HN 1.208 nan 8.230 nan 0.000 0.376 179 G N 1.100 109.738 108.800 -0.269 0.000 2.633 179 G HA2 -0.279 3.489 3.960 -0.321 0.000 0.263 179 G HA3 -0.279 3.489 3.960 -0.321 0.000 0.263 179 G C 0.927 175.774 174.900 -0.089 0.000 1.310 179 G CA 1.093 46.050 45.100 -0.238 0.000 0.914 179 G HN 1.588 nan 8.290 nan 0.000 0.569 180 S N -1.041 114.621 115.700 -0.064 0.000 2.440 180 S HA -0.100 4.178 4.470 -0.321 0.000 0.238 180 S C 2.057 176.646 174.600 -0.019 0.000 1.010 180 S CA 2.090 60.264 58.200 -0.042 0.000 0.972 180 S CB -0.289 62.892 63.200 -0.032 0.000 0.774 180 S HN 1.286 nan 8.310 nan 0.000 0.501 181 F N 2.785 122.677 119.950 -0.096 0.000 2.102 181 F HA 0.007 4.343 4.527 -0.318 0.000 0.298 181 F C 2.634 178.397 175.800 -0.062 0.000 1.105 181 F CA 1.670 59.626 58.000 -0.073 0.000 1.239 181 F CB -0.335 38.621 39.000 -0.073 0.000 0.991 181 F HN 0.115 nan 8.300 nan 0.000 0.474 182 R N 0.230 120.739 120.500 0.016 0.000 2.189 182 R HA -0.026 4.121 4.340 -0.321 0.000 0.223 182 R C 2.063 178.284 176.300 -0.133 0.000 1.092 182 R CA 0.852 56.922 56.100 -0.050 0.000 0.989 182 R CB -0.122 30.216 30.300 0.063 0.000 0.876 182 R HN 0.257 nan 8.270 nan 0.000 0.457 183 R N -0.991 119.428 120.500 -0.135 0.000 2.313 183 R HA 0.080 4.227 4.340 -0.321 0.000 0.199 183 R C 0.838 177.035 176.300 -0.172 0.000 0.958 183 R CA 0.715 56.726 56.100 -0.148 0.000 1.047 183 R CB 0.500 30.721 30.300 -0.132 0.000 0.955 183 R HN 0.466 nan 8.270 nan 0.000 0.481 184 G N 0.456 109.114 108.800 -0.236 0.000 2.176 184 G HA2 -0.292 3.475 3.960 -0.321 0.000 0.232 184 G HA3 -0.292 3.475 3.960 -0.321 0.000 0.232 184 G C 0.294 175.076 174.900 -0.197 0.000 0.986 184 G CA -0.076 44.876 45.100 -0.247 0.000 0.643 184 G HN 0.515 nan 8.290 nan 0.000 0.522 185 A N 0.200 122.925 122.820 -0.157 0.000 2.565 185 A HA 0.472 4.599 4.320 -0.321 0.000 0.237 185 A C 1.360 178.896 177.584 -0.081 0.000 1.053 185 A CA 1.121 53.102 52.037 -0.093 0.000 0.755 185 A CB 0.303 19.270 19.000 -0.054 0.000 0.980 185 A HN 0.276 nan 8.150 nan 0.000 0.506 186 E N 0.332 120.503 120.200 -0.050 0.000 2.427 186 E HA 0.006 4.164 4.350 -0.321 0.000 0.196 186 E C 0.443 177.045 176.600 0.003 0.000 1.028 186 E CA 1.156 57.540 56.400 -0.028 0.000 0.864 186 E CB -0.028 29.659 29.700 -0.022 0.000 0.813 186 E HN 0.759 nan 8.360 nan 0.000 0.514 187 S N -1.087 114.617 115.700 0.006 0.000 2.533 187 S HA 0.594 4.872 4.470 -0.321 0.000 0.271 187 S C -0.557 174.057 174.600 0.024 0.000 1.143 187 S CA -0.794 57.420 58.200 0.024 0.000 0.891 187 S CB 2.185 65.395 63.200 0.018 0.000 1.105 187 S HN -0.152 nan 8.310 nan 0.000 0.468 188 S N 1.097 116.818 115.700 0.035 0.000 2.566 188 S HA 0.689 4.966 4.470 -0.321 0.000 0.298 188 S C 1.165 175.766 174.600 0.000 0.000 1.083 188 S CA -0.425 57.788 58.200 0.023 0.000 0.978 188 S CB 1.592 64.822 63.200 0.051 0.000 1.073 188 S HN 1.088 nan 8.310 nan 0.000 0.491 189 G N 0.801 109.591 108.800 -0.016 0.000 2.572 189 G HA2 0.181 3.948 3.960 -0.321 0.000 0.216 189 G HA3 0.181 3.948 3.960 -0.321 0.000 0.216 189 G C 0.094 174.954 174.900 -0.067 0.000 1.133 189 G CA 0.660 45.742 45.100 -0.030 0.000 0.791 189 G HN 0.789 nan 8.290 nan 0.000 0.538 190 D N -2.207 118.149 120.400 -0.073 0.000 2.792 190 D HA 0.227 4.674 4.640 -0.321 0.000 0.335 190 D C -0.897 175.346 176.300 -0.095 0.000 1.353 190 D CA -0.843 53.091 54.000 -0.109 0.000 0.839 190 D CB 0.395 41.104 40.800 -0.152 0.000 1.396 190 D HN -0.025 nan 8.370 nan 0.000 0.479 191 M N 0.596 120.133 119.600 -0.106 0.000 2.227 191 M HA 0.418 4.705 4.480 -0.321 0.000 0.335 191 M C -1.767 174.457 176.300 -0.126 0.000 1.053 191 M CA -0.432 54.801 55.300 -0.112 0.000 0.973 191 M CB 1.347 33.898 32.600 -0.082 0.000 1.623 191 M HN 0.213 nan 8.290 nan 0.000 0.434 192 D N 4.768 125.041 120.400 -0.212 0.000 2.308 192 D HA 0.439 4.886 4.640 -0.321 0.000 0.242 192 D C -1.064 175.107 176.300 -0.215 0.000 1.059 192 D CA -0.175 53.617 54.000 -0.347 0.000 0.830 192 D CB 2.436 42.708 40.800 -0.880 0.000 1.161 192 D HN 0.362 nan 8.370 nan 0.000 0.494 193 V N 2.811 122.767 119.914 0.071 0.000 2.448 193 V HA 0.276 4.203 4.120 -0.321 0.000 0.295 193 V C -0.283 176.071 176.094 0.433 0.000 1.025 193 V CA -0.892 61.518 62.300 0.183 0.000 0.859 193 V CB 1.935 33.830 31.823 0.120 0.000 0.988 193 V HN 0.334 nan 8.190 nan 0.000 0.431 194 L N 6.121 127.574 121.223 0.384 0.000 2.282 194 L HA 0.718 4.865 4.340 -0.321 0.000 0.288 194 L C -0.891 176.137 176.870 0.263 0.000 1.033 194 L CA -0.169 54.900 54.840 0.382 0.000 0.807 194 L CB 1.275 43.569 42.059 0.391 0.000 1.209 194 L HN 0.617 nan 8.230 nan 0.000 0.423 195 L N 4.791 126.151 121.223 0.229 0.000 2.365 195 L HA 0.854 5.001 4.340 -0.321 0.000 0.273 195 L C -0.511 176.527 176.870 0.281 0.000 1.000 195 L CA 0.178 55.146 54.840 0.213 0.000 0.819 195 L CB 2.129 44.265 42.059 0.128 0.000 1.284 195 L HN 0.862 nan 8.230 nan 0.000 0.418 196 T N 0.517 115.259 114.554 0.313 0.000 2.912 196 T HA 0.539 4.696 4.350 -0.321 0.000 0.299 196 T C -1.188 173.729 174.700 0.361 0.000 1.052 196 T CA -0.638 61.655 62.100 0.321 0.000 0.996 196 T CB 1.358 70.363 68.868 0.229 0.000 1.070 196 T HN 0.749 nan 8.240 nan 0.000 0.465 197 H N 3.146 122.352 119.070 0.227 0.000 2.865 197 H HA 0.372 4.735 4.556 -0.321 0.000 0.362 197 H C -2.284 173.079 175.328 0.057 0.000 1.114 197 H CA -2.099 53.995 56.048 0.076 0.000 1.208 197 H CB 2.889 32.627 29.762 -0.038 0.000 1.727 197 H HN 0.425 nan 8.280 nan 0.000 0.534 198 P HA -0.143 nan 4.420 nan 0.000 0.217 198 P C 1.063 178.388 177.300 0.042 0.000 1.148 198 P CA 1.061 64.046 63.100 -0.193 0.000 0.834 198 P CB 0.335 31.848 31.700 -0.312 0.000 0.783 199 S N -1.571 114.324 115.700 0.325 0.000 2.522 199 S HA 0.011 4.288 4.470 -0.321 0.000 0.227 199 S C 0.481 175.270 174.600 0.315 0.000 0.986 199 S CA 0.087 58.471 58.200 0.306 0.000 0.929 199 S CB -0.580 62.795 63.200 0.292 0.000 0.769 199 S HN 0.102 nan 8.310 nan 0.000 0.529 200 F N 3.125 123.168 119.950 0.154 0.000 2.347 200 F HA 0.480 4.813 4.527 -0.322 0.000 0.366 200 F C 0.220 176.062 175.800 0.071 0.000 1.107 200 F CA -0.883 57.174 58.000 0.094 0.000 1.058 200 F CB 0.594 39.659 39.000 0.108 0.000 1.236 200 F HN -0.061 nan 8.300 nan 0.000 0.456 201 T N 0.186 114.526 114.554 -0.358 0.000 2.864 201 T HA 0.321 4.479 4.350 -0.321 0.000 0.289 201 T C 0.860 175.286 174.700 -0.457 0.000 1.082 201 T CA -0.066 61.806 62.100 -0.380 0.000 1.009 201 T CB 1.216 69.997 68.868 -0.145 0.000 1.234 201 T HN 0.411 nan 8.240 nan 0.000 0.526 202 S N -0.938 114.575 115.700 -0.311 0.000 2.547 202 S HA -0.040 4.238 4.470 -0.321 0.000 0.235 202 S C 1.196 175.700 174.600 -0.159 0.000 0.980 202 S CA 0.704 58.754 58.200 -0.250 0.000 0.941 202 S CB -0.460 62.642 63.200 -0.164 0.000 0.763 202 S HN 0.716 nan 8.310 nan 0.000 0.532 203 E N 1.036 121.161 120.200 -0.124 0.000 2.489 203 E HA 0.163 4.320 4.350 -0.321 0.000 0.204 203 E C -0.089 176.486 176.600 -0.041 0.000 1.006 203 E CA 0.447 56.806 56.400 -0.068 0.000 0.936 203 E CB 0.900 30.573 29.700 -0.046 0.000 1.002 203 E HN 0.705 nan 8.360 nan 0.000 0.488 204 S N -1.850 113.826 115.700 -0.041 0.000 2.710 204 S HA 0.187 4.464 4.470 -0.321 0.000 0.274 204 S C -0.759 173.909 174.600 0.113 0.000 1.029 204 S CA -0.883 57.333 58.200 0.027 0.000 0.864 204 S CB 1.232 64.448 63.200 0.027 0.000 1.103 204 S HN -0.134 nan 8.310 nan 0.000 0.460 205 T N 1.777 116.434 114.554 0.170 0.000 3.331 205 T HA 0.371 4.529 4.350 -0.321 0.000 0.381 205 T C 0.904 175.683 174.700 0.133 0.000 1.656 205 T CA -0.730 61.530 62.100 0.266 0.000 1.453 205 T CB 0.644 69.658 68.868 0.243 0.000 1.066 205 T HN 0.609 nan 8.240 nan 0.000 0.655 206 K N 1.210 121.682 120.400 0.120 0.000 2.032 206 K HA -0.078 4.049 4.320 -0.321 0.000 0.209 206 K C 1.123 177.749 176.600 0.044 0.000 1.048 206 K CA 1.112 57.441 56.287 0.070 0.000 0.927 206 K CB 0.235 32.778 32.500 0.072 0.000 0.712 206 K HN 0.434 nan 8.250 nan 0.000 0.441 207 Q N 0.803 120.627 119.800 0.040 0.000 2.312 207 Q HA 0.256 4.403 4.340 -0.321 0.000 0.263 207 Q C -2.586 173.388 176.000 -0.043 0.000 0.995 207 Q CA -2.341 53.450 55.803 -0.020 0.000 0.853 207 Q CB 2.031 30.722 28.738 -0.079 0.000 1.300 207 Q HN -0.066 nan 8.270 nan 0.000 0.448 208 P HA 0.292 nan 4.420 nan 0.000 0.287 208 P C -1.137 176.123 177.300 -0.067 0.000 1.292 208 P CA -0.261 62.798 63.100 -0.068 0.000 0.879 208 P CB 1.320 32.987 31.700 -0.055 0.000 1.214 209 K N -0.788 119.572 120.400 -0.067 0.000 3.407 209 K HA -0.168 3.959 4.320 -0.321 0.000 0.312 209 K C 1.433 178.050 176.600 0.029 0.000 1.302 209 K CA 0.341 56.619 56.287 -0.015 0.000 0.931 209 K CB -1.889 30.596 32.500 -0.024 0.000 1.257 209 K HN 0.337 nan 8.250 nan 0.000 0.454 210 L N 0.080 121.288 121.223 -0.024 0.000 1.997 210 L HA -0.256 3.892 4.340 -0.321 0.000 0.216 210 L C 2.321 179.239 176.870 0.079 0.000 1.074 210 L CA 2.002 56.864 54.840 0.037 0.000 0.763 210 L CB -0.362 41.691 42.059 -0.010 0.000 0.890 210 L HN 0.326 nan 8.230 nan 0.000 0.434 211 L N -1.015 120.214 121.223 0.010 0.000 2.109 211 L HA -0.207 3.941 4.340 -0.321 0.000 0.207 211 L C 2.466 179.307 176.870 -0.050 0.000 1.086 211 L CA 1.722 56.545 54.840 -0.028 0.000 0.760 211 L CB -0.647 41.407 42.059 -0.008 0.000 0.910 211 L HN 0.225 nan 8.230 nan 0.000 0.437 212 H N -0.300 118.724 119.070 -0.076 0.000 2.265 212 H HA -0.232 4.131 4.556 -0.321 0.000 0.295 212 H C 2.217 177.487 175.328 -0.096 0.000 1.084 212 H CA 2.618 58.618 56.048 -0.080 0.000 1.261 212 H CB -0.088 29.643 29.762 -0.052 0.000 1.360 212 H HN 0.487 nan 8.280 nan 0.000 0.487 213 Q N -0.551 119.257 119.800 0.014 0.000 2.152 213 Q HA -0.148 4.000 4.340 -0.321 0.000 0.206 213 Q C 2.555 178.473 176.000 -0.137 0.000 0.985 213 Q CA 1.708 57.490 55.803 -0.035 0.000 0.863 213 Q CB -0.084 28.693 28.738 0.065 0.000 0.904 213 Q HN 0.364 nan 8.270 nan 0.000 0.422 214 V N 0.147 119.946 119.914 -0.192 0.000 2.358 214 V HA -0.216 3.711 4.120 -0.321 0.000 0.246 214 V C 2.230 178.146 176.094 -0.296 0.000 1.047 214 V CA 1.381 63.507 62.300 -0.290 0.000 1.035 214 V CB -0.438 31.138 31.823 -0.412 0.000 0.658 214 V HN 0.178 nan 8.190 nan 0.000 0.452 215 V N -0.270 119.420 119.914 -0.373 0.000 2.270 215 V HA -0.292 3.635 4.120 -0.321 0.000 0.245 215 V C 2.429 178.300 176.094 -0.371 0.000 1.043 215 V CA 2.285 64.289 62.300 -0.493 0.000 1.014 215 V CB -0.604 30.807 31.823 -0.688 0.000 0.645 215 V HN 0.607 nan 8.190 nan 0.000 0.447 216 E N -0.264 119.700 120.200 -0.393 0.000 2.086 216 E HA -0.394 3.763 4.350 -0.321 0.000 0.205 216 E C 2.257 178.744 176.600 -0.190 0.000 1.027 216 E CA 2.288 58.507 56.400 -0.303 0.000 0.830 216 E CB -0.125 29.400 29.700 -0.291 0.000 0.751 216 E HN 0.577 nan 8.360 nan 0.000 0.456 217 Q N 0.527 120.228 119.800 -0.165 0.000 2.050 217 Q HA -0.135 4.012 4.340 -0.321 0.000 0.202 217 Q C 2.163 178.098 176.000 -0.109 0.000 0.980 217 Q CA 1.607 57.339 55.803 -0.118 0.000 0.840 217 Q CB -0.375 28.301 28.738 -0.104 0.000 0.898 217 Q HN 0.397 nan 8.270 nan 0.000 0.424 218 L N 0.043 121.195 121.223 -0.118 0.000 2.127 218 L HA -0.230 3.917 4.340 -0.321 0.000 0.211 218 L C 2.544 179.405 176.870 -0.015 0.000 1.089 218 L CA 1.525 56.344 54.840 -0.034 0.000 0.757 218 L CB -0.429 41.628 42.059 -0.004 0.000 0.899 218 L HN 0.377 nan 8.230 nan 0.000 0.434 219 Q N -0.320 119.421 119.800 -0.099 0.000 2.123 219 Q HA -0.204 3.943 4.340 -0.321 0.000 0.199 219 Q C 2.189 178.067 176.000 -0.204 0.000 0.966 219 Q CA 0.992 56.729 55.803 -0.111 0.000 0.845 219 Q CB -0.059 28.609 28.738 -0.117 0.000 0.907 219 Q HN 0.371 nan 8.270 nan 0.000 0.439 220 K N 1.096 121.387 120.400 -0.182 0.000 2.063 220 K HA -0.130 3.998 4.320 -0.321 0.000 0.208 220 K C 1.706 178.139 176.600 -0.278 0.000 1.048 220 K CA 1.609 57.766 56.287 -0.216 0.000 0.928 220 K CB 0.057 32.487 32.500 -0.117 0.000 0.713 220 K HN 0.232 nan 8.250 nan 0.000 0.442 221 V N -1.995 117.840 119.914 -0.132 0.000 3.620 221 V HA 0.063 3.990 4.120 -0.321 0.000 0.286 221 V C -0.083 176.081 176.094 0.116 0.000 1.288 221 V CA 0.239 62.540 62.300 0.001 0.000 1.178 221 V CB -1.067 30.775 31.823 0.032 0.000 0.986 221 V HN 0.403 nan 8.190 nan 0.000 0.431 222 H N -2.373 116.744 119.070 0.078 0.000 2.958 222 H HA -0.258 4.105 4.556 -0.321 0.000 0.274 222 H C 0.900 176.292 175.328 0.107 0.000 1.184 222 H CA 1.434 57.532 56.048 0.082 0.000 1.143 222 H CB -1.847 27.957 29.762 0.070 0.000 1.297 222 H HN 0.658 nan 8.280 nan 0.000 0.356 223 F N 0.887 120.859 119.950 0.036 0.000 2.219 223 F HA 0.204 4.537 4.527 -0.323 0.000 0.294 223 F C 1.409 177.222 175.800 0.022 0.000 1.086 223 F CA 0.611 58.618 58.000 0.011 0.000 1.330 223 F CB 0.395 39.375 39.000 -0.034 0.000 1.047 223 F HN 0.050 nan 8.300 nan 0.000 0.495 224 I N 1.673 122.249 120.570 0.010 0.000 2.312 224 I HA 0.074 4.051 4.170 -0.321 0.000 0.291 224 I C 1.178 177.317 176.117 0.037 0.000 1.031 224 I CA 0.217 61.502 61.300 -0.024 0.000 1.293 224 I CB 1.220 39.230 38.000 0.017 0.000 1.403 224 I HN 0.189 nan 8.210 nan 0.000 0.484 225 T N 0.558 115.147 114.554 0.058 0.000 3.037 225 T HA 0.209 4.366 4.350 -0.321 0.000 0.252 225 T C 0.212 175.019 174.700 0.179 0.000 1.073 225 T CA 0.212 62.397 62.100 0.141 0.000 1.091 225 T CB 0.119 69.111 68.868 0.206 0.000 0.935 225 T HN 0.523 nan 8.240 nan 0.000 0.488 226 D N -0.602 119.913 120.400 0.191 0.000 2.615 226 D HA 0.547 4.994 4.640 -0.321 0.000 0.267 226 D C -1.466 174.984 176.300 0.251 0.000 1.236 226 D CA -0.546 53.596 54.000 0.237 0.000 0.839 226 D CB 1.931 42.910 40.800 0.297 0.000 1.380 226 D HN -0.047 nan 8.370 nan 0.000 0.433 227 T N 0.830 115.538 114.554 0.257 0.000 2.841 227 T HA 0.347 4.504 4.350 -0.321 0.000 0.285 227 T C 0.689 175.460 174.700 0.118 0.000 0.991 227 T CA -0.502 61.699 62.100 0.168 0.000 0.966 227 T CB 1.143 70.176 68.868 0.276 0.000 0.962 227 T HN 0.243 nan 8.240 nan 0.000 0.438 228 L N 1.771 122.906 121.223 -0.147 0.000 2.221 228 L HA 0.253 4.401 4.340 -0.321 0.000 0.202 228 L C 1.044 177.809 176.870 -0.174 0.000 1.074 228 L CA 0.292 54.976 54.840 -0.260 0.000 0.795 228 L CB 0.135 41.825 42.059 -0.614 0.000 0.960 228 L HN 0.713 nan 8.230 nan 0.000 0.458 229 S N -1.061 114.503 115.700 -0.227 0.000 2.565 229 S HA 0.572 4.849 4.470 -0.321 0.000 0.269 229 S C -0.957 173.572 174.600 -0.119 0.000 1.153 229 S CA -0.888 57.244 58.200 -0.112 0.000 0.835 229 S CB 2.878 66.014 63.200 -0.107 0.000 1.122 229 S HN 0.108 nan 8.310 nan 0.000 0.462 230 K N 0.183 120.592 120.400 0.015 0.000 2.570 230 K HA 0.600 4.727 4.320 -0.321 0.000 0.256 230 K C -0.516 176.149 176.600 0.109 0.000 0.939 230 K CA -0.342 56.022 56.287 0.129 0.000 0.833 230 K CB 1.387 34.053 32.500 0.277 0.000 1.318 230 K HN 1.106 nan 8.250 nan 0.000 0.433 231 G N 1.356 110.223 108.800 0.113 0.000 3.086 231 G HA2 0.217 3.985 3.960 -0.321 0.000 0.282 231 G HA3 0.217 3.985 3.960 -0.321 0.000 0.282 231 G C -0.121 174.815 174.900 0.059 0.000 1.343 231 G CA -0.458 44.684 45.100 0.070 0.000 0.895 231 G HN 0.563 nan 8.290 nan 0.000 0.557 232 E N -0.501 119.708 120.200 0.016 0.000 2.106 232 E HA -0.116 4.042 4.350 -0.321 0.000 0.192 232 E C 2.255 178.820 176.600 -0.059 0.000 0.984 232 E CA 2.046 58.424 56.400 -0.037 0.000 0.806 232 E CB -0.032 29.625 29.700 -0.071 0.000 0.750 232 E HN 0.561 nan 8.360 nan 0.000 0.458 233 T N -2.699 111.850 114.554 -0.009 0.000 2.975 233 T HA 0.209 4.366 4.350 -0.321 0.000 0.261 233 T C 0.584 175.324 174.700 0.067 0.000 0.984 233 T CA -0.356 61.754 62.100 0.017 0.000 0.911 233 T CB 0.629 69.539 68.868 0.070 0.000 1.127 233 T HN -0.156 nan 8.240 nan 0.000 0.514 234 K N 0.501 120.950 120.400 0.080 0.000 2.507 234 K HA 0.550 4.678 4.320 -0.321 0.000 0.252 234 K C -2.066 174.623 176.600 0.148 0.000 0.943 234 K CA -1.020 55.327 56.287 0.100 0.000 0.808 234 K CB 1.581 34.115 32.500 0.056 0.000 1.142 234 K HN 0.167 nan 8.250 nan 0.000 0.426 235 F N 4.924 124.896 119.950 0.037 0.000 2.469 235 F HA 0.523 4.856 4.527 -0.323 0.000 0.332 235 F C -0.988 174.832 175.800 0.033 0.000 1.103 235 F CA -0.650 57.367 58.000 0.028 0.000 0.979 235 F CB 1.304 40.316 39.000 0.019 0.000 1.137 235 F HN 0.409 nan 8.300 nan 0.000 0.463 236 M N 6.169 125.159 119.600 -1.018 0.000 2.067 236 M HA 0.498 4.785 4.480 -0.321 0.000 0.286 236 M C -0.326 175.364 176.300 -1.016 0.000 0.922 236 M CA -0.345 54.501 55.300 -0.757 0.000 0.937 236 M CB 1.496 33.863 32.600 -0.389 0.000 1.550 236 M HN 0.864 nan 8.290 nan 0.000 0.433 237 G N 1.935 110.259 108.800 -0.794 0.000 2.976 237 G HA2 0.791 4.558 3.960 -0.321 0.000 0.276 237 G HA3 0.791 4.558 3.960 -0.321 0.000 0.276 237 G C -1.635 173.212 174.900 -0.089 0.000 1.207 237 G CA -0.409 44.474 45.100 -0.363 0.000 0.803 237 G HN 0.413 nan 8.290 nan 0.000 0.572 238 V N -0.439 119.499 119.914 0.039 0.000 3.001 238 V HA 0.719 4.646 4.120 -0.321 0.000 0.314 238 V C 0.043 176.092 176.094 -0.075 0.000 1.099 238 V CA -0.458 61.824 62.300 -0.031 0.000 0.989 238 V CB 1.101 32.888 31.823 -0.060 0.000 1.040 238 V HN 1.476 nan 8.190 nan 0.000 0.434 239 C N 1.886 121.059 119.300 -0.212 0.000 3.318 239 C HA 0.905 5.172 4.460 -0.321 0.000 0.322 239 C C -1.119 173.591 174.990 -0.467 0.000 1.398 239 C CA -0.639 58.090 59.018 -0.481 0.000 1.339 239 C CB 1.466 28.661 27.740 -0.908 0.000 1.668 239 C HN 1.052 nan 8.230 nan 0.000 0.462 240 Q N 1.014 120.450 119.800 -0.608 0.000 2.295 240 Q HA 0.594 4.741 4.340 -0.321 0.000 0.268 240 Q C -1.650 174.196 176.000 -0.256 0.000 1.010 240 Q CA -0.567 54.998 55.803 -0.397 0.000 0.856 240 Q CB 1.826 30.317 28.738 -0.412 0.000 1.349 240 Q HN 0.890 nan 8.270 nan 0.000 0.412 241 L N 4.589 125.714 121.223 -0.162 0.000 2.473 241 L HA 0.383 4.530 4.340 -0.321 0.000 0.268 241 L C -1.845 175.051 176.870 0.043 0.000 1.215 241 L CA -1.417 53.377 54.840 -0.075 0.000 0.823 241 L CB 0.407 42.154 42.059 -0.520 0.000 1.099 241 L HN 0.570 nan 8.230 nan 0.000 0.483 242 P HA 0.152 nan 4.420 nan 0.000 0.282 242 P C -1.312 176.121 177.300 0.222 0.000 1.249 242 P CA -0.504 62.678 63.100 0.137 0.000 0.806 242 P CB 1.504 33.270 31.700 0.109 0.000 0.984 243 S N 1.622 117.434 115.700 0.186 0.000 2.549 243 S HA 0.449 4.727 4.470 -0.321 0.000 0.297 243 S C 0.192 174.843 174.600 0.085 0.000 1.115 243 S CA -0.841 57.458 58.200 0.166 0.000 1.059 243 S CB 1.454 64.686 63.200 0.054 0.000 1.046 243 S HN 0.261 nan 8.310 nan 0.000 0.506 244 K N 1.077 121.517 120.400 0.068 0.000 2.202 244 K HA 0.170 4.297 4.320 -0.321 0.000 0.238 244 K C 0.004 176.614 176.600 0.015 0.000 1.070 244 K CA -0.547 55.764 56.287 0.039 0.000 0.859 244 K CB 0.087 32.607 32.500 0.033 0.000 1.140 244 K HN 0.558 nan 8.250 nan 0.000 0.515 245 N N 2.641 121.347 118.700 0.011 0.000 2.440 245 N HA -0.073 4.474 4.740 -0.321 0.000 0.265 245 N C -0.251 175.256 175.510 -0.006 0.000 1.239 245 N CA 0.818 53.869 53.050 0.003 0.000 0.909 245 N CB 0.397 38.886 38.487 0.004 0.000 1.066 245 N HN 0.560 nan 8.380 nan 0.000 0.474 246 D N -0.734 119.660 120.400 -0.010 0.000 2.758 246 D HA -0.208 4.239 4.640 -0.321 0.000 0.191 246 D C 0.028 176.312 176.300 -0.028 0.000 1.036 246 D CA 1.346 55.337 54.000 -0.016 0.000 1.030 246 D CB -0.469 40.324 40.800 -0.012 0.000 1.109 246 D HN 0.847 nan 8.370 nan 0.000 0.430 247 E N 1.747 121.925 120.200 -0.036 0.000 2.390 247 E HA 0.259 4.416 4.350 -0.321 0.000 0.261 247 E C 0.429 176.975 176.600 -0.089 0.000 1.076 247 E CA -0.539 55.823 56.400 -0.063 0.000 0.905 247 E CB 1.213 30.868 29.700 -0.075 0.000 0.984 247 E HN 0.094 nan 8.360 nan 0.000 0.427 248 K N 1.034 121.366 120.400 -0.113 0.000 2.508 248 K HA -0.148 3.980 4.320 -0.321 0.000 0.273 248 K C -0.125 176.367 176.600 -0.180 0.000 0.964 248 K CA 0.235 56.447 56.287 -0.125 0.000 0.948 248 K CB 0.501 32.925 32.500 -0.127 0.000 0.917 248 K HN 0.650 nan 8.250 nan 0.000 0.512 249 E N 2.026 122.154 120.200 -0.121 0.000 2.283 249 E HA 0.063 4.220 4.350 -0.321 0.000 0.278 249 E C -1.090 175.442 176.600 -0.113 0.000 1.027 249 E CA -0.575 55.768 56.400 -0.095 0.000 0.843 249 E CB 0.494 30.179 29.700 -0.024 0.000 1.062 249 E HN 0.342 nan 8.360 nan 0.000 0.401 250 Y N 3.768 124.030 120.300 -0.065 0.000 2.397 250 Y HA 0.150 4.508 4.550 -0.320 0.000 0.335 250 Y C -1.798 174.034 175.900 -0.113 0.000 1.213 250 Y CA -1.782 56.275 58.100 -0.071 0.000 1.391 250 Y CB 0.251 38.668 38.460 -0.071 0.000 1.293 250 Y HN 0.513 nan 8.280 nan 0.000 0.557 251 P HA 0.028 nan 4.420 nan 0.000 0.268 251 P C -1.040 176.262 177.300 0.003 0.000 1.205 251 P CA 0.122 63.270 63.100 0.079 0.000 0.771 251 P CB 0.361 32.124 31.700 0.105 0.000 0.858 252 H N 1.976 121.058 119.070 0.019 0.000 2.690 252 H HA 0.324 4.687 4.556 -0.322 0.000 0.365 252 H C 0.689 176.017 175.328 0.001 0.000 1.142 252 H CA 0.623 56.611 56.048 -0.101 0.000 1.417 252 H CB 0.500 30.021 29.762 -0.403 0.000 1.446 252 H HN 0.193 nan 8.280 nan 0.000 0.599 253 R N 1.857 122.367 120.500 0.017 0.000 2.795 253 R HA 0.414 4.561 4.340 -0.321 0.000 0.275 253 R C -0.332 175.833 176.300 -0.224 0.000 0.981 253 R CA -1.135 54.930 56.100 -0.059 0.000 0.917 253 R CB 1.655 31.892 30.300 -0.105 0.000 1.202 253 R HN 0.539 nan 8.270 nan 0.000 0.469 254 R N 1.276 121.503 120.500 -0.455 0.000 2.490 254 R HA 0.396 4.543 4.340 -0.321 0.000 0.280 254 R C -0.044 176.113 176.300 -0.238 0.000 1.077 254 R CA -0.220 55.581 56.100 -0.499 0.000 1.065 254 R CB 0.534 30.446 30.300 -0.647 0.000 1.003 254 R HN 0.624 nan 8.270 nan 0.000 0.470 255 I N 2.229 122.710 120.570 -0.150 0.000 2.571 255 I HA 0.213 4.190 4.170 -0.321 0.000 0.289 255 I C -1.338 174.800 176.117 0.035 0.000 1.115 255 I CA -0.577 60.710 61.300 -0.023 0.000 1.045 255 I CB 2.104 40.144 38.000 0.066 0.000 1.238 255 I HN 0.408 nan 8.210 nan 0.000 0.424 256 D N 8.677 129.122 120.400 0.074 0.000 2.278 256 D HA 0.551 4.998 4.640 -0.321 0.000 0.245 256 D C -0.632 175.854 176.300 0.310 0.000 1.052 256 D CA 0.031 54.132 54.000 0.169 0.000 0.834 256 D CB 2.678 43.605 40.800 0.212 0.000 1.194 256 D HN 0.362 nan 8.370 nan 0.000 0.481 257 I N 1.778 122.566 120.570 0.364 0.000 2.447 257 I HA 0.296 4.273 4.170 -0.321 0.000 0.287 257 I C -0.308 175.969 176.117 0.267 0.000 1.023 257 I CA -0.801 60.701 61.300 0.335 0.000 1.083 257 I CB 1.938 40.105 38.000 0.278 0.000 1.245 257 I HN -0.056 nan 8.210 nan 0.000 0.434 258 R N 5.716 126.347 120.500 0.218 0.000 2.439 258 R HA 0.555 4.702 4.340 -0.321 0.000 0.310 258 R C -1.711 174.644 176.300 0.090 0.000 0.955 258 R CA -0.615 55.511 56.100 0.044 0.000 0.853 258 R CB 1.323 31.428 30.300 -0.324 0.000 1.171 258 R HN 0.558 nan 8.270 nan 0.000 0.449 259 L N 6.055 127.348 121.223 0.117 0.000 2.265 259 L HA 0.558 4.706 4.340 -0.321 0.000 0.288 259 L C -1.049 175.994 176.870 0.289 0.000 1.058 259 L CA 0.052 55.003 54.840 0.186 0.000 0.809 259 L CB 0.528 42.660 42.059 0.122 0.000 1.179 259 L HN 0.692 nan 8.230 nan 0.000 0.429 260 I N 6.324 127.090 120.570 0.327 0.000 2.646 260 I HA 0.432 4.409 4.170 -0.321 0.000 0.299 260 I C -2.144 174.159 176.117 0.310 0.000 1.036 260 I CA -2.338 59.170 61.300 0.345 0.000 1.074 260 I CB 2.324 40.449 38.000 0.207 0.000 1.258 260 I HN 0.478 nan 8.210 nan 0.000 0.430 261 P HA -0.031 nan 4.420 nan 0.000 0.262 261 P C 0.216 177.509 177.300 -0.011 0.000 1.182 261 P CA 0.142 63.091 63.100 -0.252 0.000 0.761 261 P CB 0.607 32.056 31.700 -0.417 0.000 0.795 262 K N 4.705 125.109 120.400 0.006 0.000 2.059 262 K HA -0.226 3.902 4.320 -0.321 0.000 0.212 262 K C 1.232 177.855 176.600 0.039 0.000 1.050 262 K CA 2.185 58.501 56.287 0.048 0.000 0.927 262 K CB -0.518 31.992 32.500 0.016 0.000 0.714 262 K HN 0.504 nan 8.250 nan 0.000 0.447 263 D N -0.321 120.083 120.400 0.006 0.000 2.378 263 D HA -0.146 4.302 4.640 -0.321 0.000 0.227 263 D C 0.301 176.652 176.300 0.084 0.000 1.012 263 D CA 0.684 54.706 54.000 0.037 0.000 0.905 263 D CB 0.070 40.875 40.800 0.009 0.000 0.895 263 D HN 0.488 nan 8.370 nan 0.000 0.532 264 Q N -0.808 119.047 119.800 0.092 0.000 2.110 264 Q HA 0.054 4.201 4.340 -0.321 0.000 0.232 264 Q C 0.473 176.557 176.000 0.140 0.000 0.810 264 Q CA -0.494 55.389 55.803 0.133 0.000 1.083 264 Q CB 0.266 29.082 28.738 0.131 0.000 1.193 264 Q HN 0.243 nan 8.270 nan 0.000 0.471 265 Y N 0.234 120.514 120.300 -0.033 0.000 2.151 265 Y HA -0.354 4.006 4.550 -0.316 0.000 0.284 265 Y C 1.229 177.080 175.900 -0.081 0.000 1.166 265 Y CA 1.961 59.995 58.100 -0.110 0.000 1.163 265 Y CB 0.002 38.286 38.460 -0.293 0.000 0.974 265 Y HN 0.143 nan 8.280 nan 0.000 0.511 266 Y N -1.271 119.110 120.300 0.136 0.000 2.181 266 Y HA -0.243 4.110 4.550 -0.328 0.000 0.288 266 Y C 2.901 178.819 175.900 0.030 0.000 1.146 266 Y CA 1.449 59.585 58.100 0.060 0.000 1.164 266 Y CB -1.242 37.336 38.460 0.197 0.000 0.982 266 Y HN 0.222 nan 8.280 nan 0.000 0.515 267 C N -0.525 118.894 119.300 0.199 0.000 2.457 267 C HA -0.051 4.217 4.460 -0.321 0.000 0.278 267 C C 3.010 178.048 174.990 0.081 0.000 1.309 267 C CA 1.250 60.350 59.018 0.137 0.000 1.735 267 C CB -1.465 26.341 27.740 0.109 0.000 1.992 267 C HN 0.756 nan 8.230 nan 0.000 0.493 268 G N -0.564 108.246 108.800 0.017 0.000 2.408 268 G HA2 -0.150 3.617 3.960 -0.321 0.000 0.217 268 G HA3 -0.150 3.617 3.960 -0.321 0.000 0.217 268 G C 1.760 176.686 174.900 0.044 0.000 1.150 268 G CA 1.064 46.169 45.100 0.008 0.000 0.776 268 G HN 0.401 nan 8.290 nan 0.000 0.542 269 V N 0.336 120.151 119.914 -0.166 0.000 2.719 269 V HA 0.016 3.943 4.120 -0.321 0.000 0.252 269 V C 2.594 178.734 176.094 0.076 0.000 1.065 269 V CA 1.561 63.774 62.300 -0.145 0.000 1.086 269 V CB 0.051 31.546 31.823 -0.547 0.000 0.700 269 V HN 0.321 nan 8.190 nan 0.000 0.467 270 L N -0.146 121.165 121.223 0.146 0.000 2.056 270 L HA -0.125 4.022 4.340 -0.321 0.000 0.207 270 L C 2.275 179.292 176.870 0.245 0.000 1.078 270 L CA 2.739 57.728 54.840 0.248 0.000 0.749 270 L CB -1.097 41.138 42.059 0.293 0.000 0.901 270 L HN 0.575 nan 8.230 nan 0.000 0.433 271 Y N -1.069 119.305 120.300 0.124 0.000 2.145 271 Y HA -0.268 4.091 4.550 -0.319 0.000 0.286 271 Y C 2.164 178.204 175.900 0.234 0.000 1.145 271 Y CA 1.824 59.995 58.100 0.118 0.000 1.148 271 Y CB -0.694 37.761 38.460 -0.009 0.000 0.981 271 Y HN 0.198 nan 8.280 nan 0.000 0.507 272 F N 0.751 120.457 119.950 -0.406 0.000 2.558 272 F HA -0.031 4.300 4.527 -0.328 0.000 0.298 272 F C 2.170 177.833 175.800 -0.229 0.000 1.119 272 F CA 1.356 59.079 58.000 -0.462 0.000 1.451 272 F CB -0.811 38.120 39.000 -0.115 0.000 1.091 272 F HN 0.096 nan 8.300 nan 0.000 0.563 273 T N -0.636 113.926 114.554 0.013 0.000 2.978 273 T HA 0.241 4.399 4.350 -0.321 0.000 0.262 273 T C 1.433 176.106 174.700 -0.045 0.000 1.063 273 T CA 0.823 62.908 62.100 -0.026 0.000 1.140 273 T CB -0.707 68.174 68.868 0.022 0.000 0.886 273 T HN 0.456 nan 8.240 nan 0.000 0.470 274 G N 1.711 110.522 108.800 0.018 0.000 2.564 274 G HA2 -0.295 3.473 3.960 -0.321 0.000 0.273 274 G HA3 -0.295 3.473 3.960 -0.321 0.000 0.273 274 G C 0.478 175.429 174.900 0.085 0.000 1.242 274 G CA 0.128 45.288 45.100 0.099 0.000 0.951 274 G HN 0.999 nan 8.290 nan 0.000 0.564 275 S N 0.543 116.298 115.700 0.092 0.000 2.634 275 S HA 0.356 4.633 4.470 -0.321 0.000 0.254 275 S C 1.589 176.294 174.600 0.175 0.000 1.299 275 S CA 1.073 59.335 58.200 0.105 0.000 0.974 275 S CB 0.754 64.003 63.200 0.083 0.000 1.001 275 S HN 1.339 nan 8.310 nan 0.000 0.584 276 D N 0.724 121.191 120.400 0.112 0.000 2.097 276 D HA -0.154 4.293 4.640 -0.321 0.000 0.197 276 D C 1.953 178.326 176.300 0.121 0.000 0.984 276 D CA 0.950 55.017 54.000 0.113 0.000 0.826 276 D CB -0.565 40.293 40.800 0.096 0.000 0.973 276 D HN 0.426 nan 8.370 nan 0.000 0.460 277 I N 0.319 120.958 120.570 0.115 0.000 2.286 277 I HA -0.174 3.804 4.170 -0.321 0.000 0.248 277 I C 2.459 178.656 176.117 0.132 0.000 1.115 277 I CA 0.672 62.030 61.300 0.096 0.000 1.392 277 I CB -1.205 36.842 38.000 0.080 0.000 1.065 277 I HN -0.021 nan 8.210 nan 0.000 0.418 278 F N 2.667 122.654 119.950 0.063 0.000 2.075 278 F HA -0.264 4.146 4.527 -0.195 0.000 0.297 278 F C 2.391 178.260 175.800 0.114 0.000 1.113 278 F CA 1.829 59.890 58.000 0.100 0.000 1.218 278 F CB -0.402 38.653 39.000 0.092 0.000 0.984 278 F HN 0.069 nan 8.300 nan 0.000 0.472 279 N N 1.074 119.804 118.700 0.049 0.000 2.061 279 N HA -0.219 4.329 4.740 -0.321 0.000 0.193 279 N C 1.809 177.240 175.510 -0.131 0.000 1.030 279 N CA 1.673 54.684 53.050 -0.066 0.000 0.856 279 N CB -0.509 38.051 38.487 0.121 0.000 1.023 279 N HN 0.397 nan 8.380 nan 0.000 0.424 280 K N 0.463 120.840 120.400 -0.038 0.000 2.020 280 K HA -0.123 4.004 4.320 -0.321 0.000 0.212 280 K C 1.631 178.185 176.600 -0.076 0.000 1.050 280 K CA 1.523 57.792 56.287 -0.030 0.000 0.929 280 K CB -0.164 32.343 32.500 0.013 0.000 0.714 280 K HN 0.180 nan 8.250 nan 0.000 0.443 281 N N 0.692 119.343 118.700 -0.081 0.000 2.084 281 N HA -0.162 4.386 4.740 -0.321 0.000 0.190 281 N C 1.651 177.067 175.510 -0.157 0.000 1.030 281 N CA 1.285 54.313 53.050 -0.037 0.000 0.849 281 N CB -0.148 38.381 38.487 0.071 0.000 1.012 281 N HN 0.173 nan 8.380 nan 0.000 0.423 282 M N 0.447 119.805 119.600 -0.404 0.000 2.117 282 M HA -0.095 4.193 4.480 -0.321 0.000 0.262 282 M C 1.638 177.626 176.300 -0.521 0.000 1.065 282 M CA 1.525 56.364 55.300 -0.767 0.000 1.114 282 M CB 0.129 32.190 32.600 -0.899 0.000 1.361 282 M HN 0.035 nan 8.290 nan 0.000 0.408 283 R N -0.205 120.108 120.500 -0.311 0.000 2.148 283 R HA 0.026 4.173 4.340 -0.321 0.000 0.223 283 R C 2.232 178.442 176.300 -0.150 0.000 1.088 283 R CA 1.062 57.043 56.100 -0.200 0.000 0.985 283 R CB -0.404 29.827 30.300 -0.115 0.000 0.880 283 R HN 0.463 nan 8.270 nan 0.000 0.451 284 A N 0.466 123.212 122.820 -0.123 0.000 1.897 284 A HA -0.196 3.932 4.320 -0.321 0.000 0.215 284 A C 1.888 179.430 177.584 -0.070 0.000 1.181 284 A CA 1.513 53.511 52.037 -0.066 0.000 0.620 284 A CB -0.553 18.432 19.000 -0.025 0.000 0.821 284 A HN 0.336 nan 8.150 nan 0.000 0.443 285 H N 0.163 119.091 119.070 -0.238 0.000 2.357 285 H HA 0.079 4.445 4.556 -0.317 0.000 0.301 285 H C 2.159 177.324 175.328 -0.271 0.000 1.082 285 H CA 1.692 57.573 56.048 -0.279 0.000 1.342 285 H CB -0.309 29.119 29.762 -0.557 0.000 1.389 285 H HN 0.368 nan 8.280 nan 0.000 0.511 286 A N 0.832 123.433 122.820 -0.365 0.000 1.892 286 A HA -0.171 3.956 4.320 -0.321 0.000 0.218 286 A C 2.575 180.101 177.584 -0.098 0.000 1.188 286 A CA 1.808 53.683 52.037 -0.269 0.000 0.631 286 A CB -1.078 17.804 19.000 -0.196 0.000 0.822 286 A HN 0.490 nan 8.150 nan 0.000 0.447 287 L N -0.987 120.177 121.223 -0.098 0.000 2.042 287 L HA -0.238 3.909 4.340 -0.321 0.000 0.210 287 L C 2.635 179.458 176.870 -0.078 0.000 1.076 287 L CA 1.797 56.598 54.840 -0.065 0.000 0.749 287 L CB -0.640 41.383 42.059 -0.060 0.000 0.893 287 L HN 0.492 nan 8.230 nan 0.000 0.432 288 E N -0.068 120.061 120.200 -0.120 0.000 2.118 288 E HA -0.208 3.950 4.350 -0.321 0.000 0.195 288 E C 1.822 178.354 176.600 -0.113 0.000 0.992 288 E CA 0.965 57.298 56.400 -0.111 0.000 0.804 288 E CB 0.156 29.786 29.700 -0.117 0.000 0.741 288 E HN 0.257 nan 8.360 nan 0.000 0.458 289 K N -0.851 119.457 120.400 -0.154 0.000 2.426 289 K HA 0.061 4.188 4.320 -0.321 0.000 0.193 289 K C 0.793 177.472 176.600 0.131 0.000 1.028 289 K CA 0.740 57.020 56.287 -0.012 0.000 1.047 289 K CB 1.013 33.473 32.500 -0.066 0.000 0.821 289 K HN 0.254 nan 8.250 nan 0.000 0.513 290 G N 1.292 110.102 108.800 0.018 0.000 2.288 290 G HA2 -0.200 3.567 3.960 -0.321 0.000 0.205 290 G HA3 -0.200 3.567 3.960 -0.321 0.000 0.205 290 G C -0.438 174.158 174.900 -0.507 0.000 1.071 290 G CA -0.515 44.459 45.100 -0.210 0.000 0.788 290 G HN 0.141 nan 8.290 nan 0.000 0.491 291 F N -1.128 118.745 119.950 -0.128 0.000 2.643 291 F HA 0.828 5.171 4.527 -0.308 0.000 0.314 291 F C 0.200 175.922 175.800 -0.130 0.000 1.096 291 F CA -0.626 57.297 58.000 -0.130 0.000 0.953 291 F CB 2.328 41.240 39.000 -0.146 0.000 1.345 291 F HN 0.090 nan 8.300 nan 0.000 0.468 292 T N 2.729 117.331 114.554 0.079 0.000 2.881 292 T HA 0.732 4.890 4.350 -0.321 0.000 0.291 292 T C -1.188 173.513 174.700 0.001 0.000 0.990 292 T CA -0.274 61.830 62.100 0.007 0.000 0.976 292 T CB 0.290 69.146 68.868 -0.020 0.000 0.970 292 T HN 0.451 nan 8.240 nan 0.000 0.438 293 I N 5.629 126.181 120.570 -0.030 0.000 2.441 293 I HA 0.529 4.506 4.170 -0.321 0.000 0.295 293 I C -0.053 176.037 176.117 -0.045 0.000 0.994 293 I CA -0.922 60.353 61.300 -0.042 0.000 1.144 293 I CB 1.917 39.870 38.000 -0.077 0.000 1.314 293 I HN 0.729 nan 8.210 nan 0.000 0.445 294 N N 3.692 122.361 118.700 -0.051 0.000 3.229 294 N HA 0.214 4.761 4.740 -0.321 0.000 0.315 294 N C 0.270 175.664 175.510 -0.194 0.000 1.520 294 N CA -0.841 52.137 53.050 -0.120 0.000 0.769 294 N CB 0.290 38.712 38.487 -0.107 0.000 1.766 294 N HN 0.516 nan 8.380 nan 0.000 0.618 295 E N -0.936 118.973 120.200 -0.484 0.000 2.418 295 E HA -0.130 4.027 4.350 -0.321 0.000 0.197 295 E C 0.144 176.481 176.600 -0.439 0.000 1.026 295 E CA 1.192 57.255 56.400 -0.563 0.000 0.862 295 E CB -0.400 28.655 29.700 -1.074 0.000 0.799 295 E HN 0.680 nan 8.360 nan 0.000 0.518 296 Y N 1.527 121.786 120.300 -0.068 0.000 2.539 296 Y HA 0.164 4.525 4.550 -0.316 0.000 0.284 296 Y C 1.583 177.476 175.900 -0.011 0.000 1.134 296 Y CA 0.695 58.772 58.100 -0.039 0.000 1.251 296 Y CB 0.241 38.669 38.460 -0.053 0.000 1.260 296 Y HN 0.132 nan 8.280 nan 0.000 0.528 297 T N -2.224 112.409 114.554 0.131 0.000 2.731 297 T HA 0.535 4.692 4.350 -0.321 0.000 0.300 297 T C -1.384 173.329 174.700 0.021 0.000 1.283 297 T CA -0.779 61.364 62.100 0.073 0.000 1.005 297 T CB 1.593 70.497 68.868 0.061 0.000 1.420 297 T HN 0.065 nan 8.240 nan 0.000 0.503 298 I N 0.837 121.397 120.570 -0.018 0.000 2.448 298 I HA 0.581 4.558 4.170 -0.321 0.000 0.281 298 I C -0.710 175.377 176.117 -0.050 0.000 1.027 298 I CA -0.828 60.442 61.300 -0.051 0.000 1.111 298 I CB 0.878 38.797 38.000 -0.134 0.000 1.236 298 I HN 0.629 nan 8.210 nan 0.000 0.452 299 R N 7.814 128.312 120.500 -0.003 0.000 2.668 299 R HA 0.613 4.760 4.340 -0.321 0.000 0.279 299 R C -2.615 173.661 176.300 -0.039 0.000 0.976 299 R CA -1.737 54.349 56.100 -0.023 0.000 0.978 299 R CB 1.417 31.697 30.300 -0.034 0.000 1.133 299 R HN 0.391 nan 8.270 nan 0.000 0.484 300 P HA 0.154 nan 4.420 nan 0.000 0.282 300 P C -0.842 176.291 177.300 -0.277 0.000 1.249 300 P CA -0.266 62.603 63.100 -0.385 0.000 0.806 300 P CB 0.973 32.469 31.700 -0.340 0.000 0.984 301 L N 2.379 123.403 121.223 -0.332 0.000 2.257 301 L HA 0.395 4.542 4.340 -0.321 0.000 0.290 301 L C 1.417 178.183 176.870 -0.173 0.000 1.044 301 L CA -0.479 54.240 54.840 -0.202 0.000 0.810 301 L CB 0.882 42.838 42.059 -0.172 0.000 1.193 301 L HN 0.480 nan 8.230 nan 0.000 0.425 302 G N 1.439 110.165 108.800 -0.123 0.000 2.636 302 G HA2 0.185 3.952 3.960 -0.321 0.000 0.246 302 G HA3 0.185 3.952 3.960 -0.321 0.000 0.246 302 G C 1.010 175.861 174.900 -0.083 0.000 1.216 302 G CA -0.392 44.650 45.100 -0.097 0.000 0.854 302 G HN 0.477 nan 8.290 nan 0.000 0.572 303 V N 0.635 120.507 119.914 -0.069 0.000 2.392 303 V HA -0.176 3.751 4.120 -0.321 0.000 0.249 303 V C 2.851 178.917 176.094 -0.048 0.000 1.059 303 V CA 3.075 65.342 62.300 -0.056 0.000 1.051 303 V CB -0.528 31.268 31.823 -0.045 0.000 0.658 303 V HN 0.890 nan 8.190 nan 0.000 0.455 304 T N -1.752 112.776 114.554 -0.044 0.000 2.962 304 T HA 0.134 4.291 4.350 -0.321 0.000 0.270 304 T C 1.435 176.111 174.700 -0.039 0.000 1.088 304 T CA 2.110 64.188 62.100 -0.037 0.000 1.127 304 T CB -0.154 68.694 68.868 -0.033 0.000 0.883 304 T HN 1.178 nan 8.240 nan 0.000 0.493 305 G N -0.192 108.578 108.800 -0.049 0.000 2.436 305 G HA2 -0.197 3.570 3.960 -0.321 0.000 0.204 305 G HA3 -0.197 3.570 3.960 -0.321 0.000 0.204 305 G C 0.176 175.045 174.900 -0.053 0.000 1.026 305 G CA -0.104 44.966 45.100 -0.051 0.000 0.658 305 G HN 0.597 nan 8.290 nan 0.000 0.499 306 V N 2.715 122.601 119.914 -0.046 0.000 2.752 306 V HA 0.351 4.278 4.120 -0.321 0.000 0.306 306 V C 1.312 177.372 176.094 -0.056 0.000 1.099 306 V CA 0.614 62.887 62.300 -0.044 0.000 1.240 306 V CB 0.893 32.693 31.823 -0.038 0.000 0.887 306 V HN 1.355 nan 8.190 nan 0.000 0.499 307 A N 4.708 127.498 122.820 -0.051 0.000 2.401 307 A HA 0.649 4.776 4.320 -0.321 0.000 0.259 307 A C 0.839 178.389 177.584 -0.057 0.000 1.103 307 A CA 0.270 52.272 52.037 -0.060 0.000 0.789 307 A CB 0.386 19.360 19.000 -0.044 0.000 1.035 307 A HN 1.097 nan 8.150 nan 0.000 0.491 308 G N 0.597 109.354 108.800 -0.072 0.000 2.504 308 G HA2 0.455 4.223 3.960 -0.321 0.000 0.257 308 G HA3 0.455 4.223 3.960 -0.321 0.000 0.257 308 G C -0.116 174.756 174.900 -0.047 0.000 1.451 308 G CA -0.468 44.595 45.100 -0.061 0.000 1.059 308 G HN 0.710 nan 8.290 nan 0.000 0.550 309 E N 0.349 120.525 120.200 -0.040 0.000 2.371 309 E HA 0.249 4.407 4.350 -0.321 0.000 0.257 309 E C -2.180 174.402 176.600 -0.031 0.000 1.134 309 E CA -1.541 54.841 56.400 -0.029 0.000 0.919 309 E CB 0.522 30.210 29.700 -0.021 0.000 1.025 309 E HN 0.060 nan 8.360 nan 0.000 0.438 310 P HA 0.084 nan 4.420 nan 0.000 0.271 310 P C -0.426 176.857 177.300 -0.029 0.000 1.216 310 P CA 0.206 63.292 63.100 -0.024 0.000 0.771 310 P CB 0.419 32.116 31.700 -0.005 0.000 0.864 311 L N 5.009 126.186 121.223 -0.077 0.000 2.399 311 L HA 0.417 4.565 4.340 -0.321 0.000 0.266 311 L C -1.659 175.209 176.870 -0.003 0.000 1.114 311 L CA -2.155 52.632 54.840 -0.088 0.000 0.804 311 L CB 0.188 42.019 42.059 -0.379 0.000 1.146 311 L HN 0.255 nan 8.230 nan 0.000 0.451 312 P HA 0.137 nan 4.420 nan 0.000 0.271 312 P C -0.914 176.504 177.300 0.196 0.000 1.226 312 P CA -0.050 63.129 63.100 0.132 0.000 0.765 312 P CB 1.321 33.098 31.700 0.129 0.000 0.835 313 V N 3.397 123.412 119.914 0.168 0.000 2.604 313 V HA 0.284 4.211 4.120 -0.321 0.000 0.305 313 V C 0.502 176.682 176.094 0.142 0.000 1.043 313 V CA -0.044 62.367 62.300 0.185 0.000 0.888 313 V CB 2.079 34.027 31.823 0.208 0.000 0.995 313 V HN 0.581 nan 8.190 nan 0.000 0.429 314 D N 1.631 122.019 120.400 -0.020 0.000 2.602 314 D HA 0.254 4.702 4.640 -0.321 0.000 0.265 314 D C -0.067 175.770 176.300 -0.772 0.000 1.454 314 D CA 0.670 54.573 54.000 -0.162 0.000 0.795 314 D CB 1.166 41.940 40.800 -0.042 0.000 1.140 314 D HN 0.765 nan 8.370 nan 0.000 0.486 315 S N -1.788 113.280 115.700 -1.053 0.000 2.688 315 S HA 0.181 4.458 4.470 -0.321 0.000 0.266 315 S C 0.529 174.890 174.600 -0.399 0.000 1.061 315 S CA -0.690 56.839 58.200 -1.119 0.000 0.844 315 S CB 1.054 63.957 63.200 -0.496 0.000 1.103 315 S HN -0.115 nan 8.310 nan 0.000 0.471 316 E N 0.724 120.889 120.200 -0.058 0.000 2.112 316 E HA -0.048 4.110 4.350 -0.321 0.000 0.190 316 E C 1.773 178.576 176.600 0.338 0.000 0.979 316 E CA 0.795 57.369 56.400 0.290 0.000 0.814 316 E CB -0.151 29.831 29.700 0.469 0.000 0.762 316 E HN 0.618 nan 8.360 nan 0.000 0.460 317 K N 1.253 121.622 120.400 -0.052 0.000 2.063 317 K HA -0.238 3.889 4.320 -0.321 0.000 0.208 317 K C 1.413 178.087 176.600 0.125 0.000 1.048 317 K CA 1.895 58.131 56.287 -0.085 0.000 0.928 317 K CB -0.016 32.200 32.500 -0.473 0.000 0.713 317 K HN -0.036 nan 8.250 nan 0.000 0.442 318 D N 0.998 121.407 120.400 0.016 0.000 2.133 318 D HA -0.210 4.237 4.640 -0.321 0.000 0.192 318 D C 1.933 178.332 176.300 0.165 0.000 1.001 318 D CA 1.514 55.522 54.000 0.013 0.000 0.844 318 D CB -0.302 40.504 40.800 0.009 0.000 0.944 318 D HN 0.337 nan 8.370 nan 0.000 0.447 319 I N -0.094 120.652 120.570 0.293 0.000 2.163 319 I HA -0.289 3.689 4.170 -0.321 0.000 0.243 319 I C 2.184 178.447 176.117 0.243 0.000 1.085 319 I CA 0.880 62.370 61.300 0.316 0.000 1.347 319 I CB -0.329 37.811 38.000 0.234 0.000 1.044 319 I HN -0.093 nan 8.210 nan 0.000 0.408 320 F N 1.323 121.382 119.950 0.183 0.000 2.161 320 F HA -0.263 4.002 4.527 -0.436 0.000 0.300 320 F C 2.319 178.195 175.800 0.127 0.000 1.089 320 F CA 1.592 59.724 58.000 0.220 0.000 1.282 320 F CB -0.591 38.627 39.000 0.363 0.000 1.010 320 F HN 0.157 nan 8.300 nan 0.000 0.485 321 D N -0.872 119.654 120.400 0.210 0.000 2.084 321 D HA -0.225 4.223 4.640 -0.321 0.000 0.194 321 D C 2.146 178.395 176.300 -0.086 0.000 0.990 321 D CA 1.484 55.498 54.000 0.023 0.000 0.826 321 D CB -0.798 39.922 40.800 -0.133 0.000 0.971 321 D HN 0.272 nan 8.370 nan 0.000 0.453 322 Y N 1.088 121.295 120.300 -0.155 0.000 2.348 322 Y HA -0.159 4.194 4.550 -0.329 0.000 0.285 322 Y C 2.278 177.752 175.900 -0.710 0.000 1.173 322 Y CA 0.847 58.683 58.100 -0.440 0.000 1.263 322 Y CB -0.518 37.592 38.460 -0.582 0.000 0.974 322 Y HN 0.180 nan 8.280 nan 0.000 0.547 323 I N -3.293 117.094 120.570 -0.306 0.000 4.082 323 I HA 0.212 4.190 4.170 -0.321 0.000 0.337 323 I C -0.044 176.059 176.117 -0.023 0.000 1.352 323 I CA -0.010 61.095 61.300 -0.324 0.000 1.097 323 I CB 0.034 37.770 38.000 -0.441 0.000 1.048 323 I HN -0.016 nan 8.210 nan 0.000 0.393 324 Q N 0.403 120.268 119.800 0.109 0.000 2.451 324 Q HA -0.160 3.987 4.340 -0.321 0.000 0.292 324 Q C -1.498 174.797 176.000 0.492 0.000 1.390 324 Q CA 0.424 56.377 55.803 0.250 0.000 0.753 324 Q CB -1.646 27.229 28.738 0.228 0.000 1.128 324 Q HN 0.669 nan 8.270 nan 0.000 0.402 325 W N 1.399 122.811 121.300 0.187 0.000 2.839 325 W HA 0.404 4.838 4.660 -0.377 0.000 0.334 325 W C -0.000 176.690 176.519 0.285 0.000 1.064 325 W CA -1.072 56.401 57.345 0.213 0.000 1.236 325 W CB 1.114 30.710 29.460 0.227 0.000 1.405 325 W HN -0.067 nan 8.180 nan 0.000 0.478 326 K N 3.088 123.656 120.400 0.281 0.000 2.401 326 K HA -0.015 4.113 4.320 -0.321 0.000 0.278 326 K C -0.251 176.459 176.600 0.183 0.000 1.018 326 K CA -0.393 55.998 56.287 0.174 0.000 0.981 326 K CB 0.573 33.092 32.500 0.033 0.000 0.933 326 K HN 0.366 nan 8.250 nan 0.000 0.477 327 Y N 2.964 123.216 120.300 -0.080 0.000 2.811 327 Y HA -0.117 4.456 4.550 0.038 0.000 0.334 327 Y C -0.205 175.444 175.900 -0.419 0.000 1.247 327 Y CA 0.593 58.383 58.100 -0.518 0.000 1.526 327 Y CB 0.448 38.663 38.460 -0.408 0.000 1.284 327 Y HN 0.429 nan 8.280 nan 0.000 0.586 328 R N 4.972 124.710 120.500 -1.271 0.000 2.439 328 R HA 0.223 4.370 4.340 -0.321 0.000 0.310 328 R C -0.474 175.194 176.300 -1.054 0.000 0.955 328 R CA -1.020 54.611 56.100 -0.783 0.000 0.853 328 R CB 1.287 31.412 30.300 -0.292 0.000 1.171 328 R HN 0.641 nan 8.270 nan 0.000 0.449 329 E N 2.866 122.641 120.200 -0.708 0.000 2.438 329 E HA -0.055 4.102 4.350 -0.321 0.000 0.261 329 E C -1.627 174.753 176.600 -0.367 0.000 1.103 329 E CA -1.505 54.617 56.400 -0.463 0.000 0.959 329 E CB 0.281 29.849 29.700 -0.219 0.000 0.958 329 E HN 0.319 nan 8.360 nan 0.000 0.447 330 P HA -0.210 nan 4.420 nan 0.000 0.216 330 P C 1.156 178.322 177.300 -0.223 0.000 1.153 330 P CA 2.153 65.130 63.100 -0.205 0.000 0.858 330 P CB 0.096 31.733 31.700 -0.106 0.000 0.789 331 K N -1.090 119.199 120.400 -0.186 0.000 2.442 331 K HA -0.092 4.035 4.320 -0.321 0.000 0.198 331 K C 0.468 176.962 176.600 -0.176 0.000 1.044 331 K CA 1.374 57.561 56.287 -0.166 0.000 0.948 331 K CB -0.459 31.959 32.500 -0.137 0.000 0.762 331 K HN 0.137 nan 8.250 nan 0.000 0.472 332 D N 1.066 121.334 120.400 -0.220 0.000 2.424 332 D HA 0.083 4.531 4.640 -0.321 0.000 0.220 332 D C 0.555 176.700 176.300 -0.257 0.000 1.150 332 D CA 0.021 53.898 54.000 -0.206 0.000 0.831 332 D CB 0.537 41.217 40.800 -0.200 0.000 0.981 332 D HN 0.267 nan 8.370 nan 0.000 0.500 333 R N -0.025 120.256 120.500 -0.364 0.000 2.468 333 R HA 0.187 4.335 4.340 -0.321 0.000 0.280 333 R C 0.365 176.491 176.300 -0.290 0.000 0.963 333 R CA -0.076 55.652 56.100 -0.619 0.000 1.083 333 R CB 0.599 30.243 30.300 -1.092 0.000 1.200 333 R HN -0.181 nan 8.270 nan 0.000 0.541 334 S N 2.130 117.736 115.700 -0.156 0.000 3.919 334 S HA 0.099 4.377 4.470 -0.321 0.000 0.245 334 S C -0.032 174.565 174.600 -0.005 0.000 1.344 334 S CA 0.071 58.230 58.200 -0.068 0.000 0.896 334 S CB -0.023 63.134 63.200 -0.073 0.000 1.557 334 S HN 0.198 nan 8.310 nan 0.000 0.468 335 E N 0.000 120.237 120.200 0.061 0.000 2.725 335 E HA 0.000 4.157 4.350 -0.321 0.000 0.291 335 E CA 0.000 56.452 56.400 0.086 0.000 0.976 335 E CB 0.000 29.799 29.700 0.164 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440