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 1mq3_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 0.000 174.716 174.700 0.027 0.000 1.109 10 T CA 0.000 62.111 62.100 0.019 0.000 1.349 10 T CB 0.000 68.877 68.868 0.015 0.000 0.612 11 L N 2.167 123.408 121.223 0.029 0.000 2.131 11 L HA 0.532 4.697 4.340 -0.292 0.000 0.206 11 L C 0.661 177.565 176.870 0.057 0.000 1.087 11 L CA 1.593 56.458 54.840 0.042 0.000 0.767 11 L CB -0.004 42.079 42.059 0.040 0.000 0.917 11 L HN 0.226 nan 8.230 nan 0.000 0.441 12 N N -0.702 118.026 118.700 0.047 0.000 2.599 12 N HA 0.198 4.762 4.740 -0.292 0.000 0.309 12 N C 1.162 176.666 175.510 -0.011 0.000 1.743 12 N CA 0.647 53.714 53.050 0.029 0.000 0.918 12 N CB 0.752 39.260 38.487 0.035 0.000 1.339 12 N HN 0.299 nan 8.380 nan 0.000 0.493 13 G N 0.615 109.419 108.800 0.008 0.000 2.469 13 G HA2 -0.248 3.536 3.960 -0.292 0.000 0.220 13 G HA3 -0.248 3.536 3.960 -0.292 0.000 0.220 13 G C 1.437 176.313 174.900 -0.041 0.000 1.136 13 G CA 1.251 46.350 45.100 -0.001 0.000 0.759 13 G HN 0.403 nan 8.290 nan 0.000 0.562 14 G N 1.337 110.108 108.800 -0.049 0.000 2.552 14 G HA2 -0.211 3.573 3.960 -0.292 0.000 0.216 14 G HA3 -0.211 3.573 3.960 -0.292 0.000 0.216 14 G C 1.761 176.288 174.900 -0.622 0.000 1.240 14 G CA 0.987 45.968 45.100 -0.199 0.000 0.796 14 G HN 0.431 nan 8.290 nan 0.000 0.568 15 I N 0.785 120.980 120.570 -0.624 0.000 2.264 15 I HA -0.191 3.803 4.170 -0.292 0.000 0.248 15 I C 2.932 178.895 176.117 -0.257 0.000 1.111 15 I CA 1.525 62.519 61.300 -0.510 0.000 1.382 15 I CB -0.671 37.162 38.000 -0.278 0.000 1.060 15 I HN 0.130 nan 8.210 nan 0.000 0.418 16 T N 0.001 114.461 114.554 -0.157 0.000 2.737 16 T HA -0.146 4.028 4.350 -0.292 0.000 0.265 16 T C 1.579 176.245 174.700 -0.058 0.000 1.038 16 T CA 1.398 63.456 62.100 -0.070 0.000 1.144 16 T CB -0.267 68.583 68.868 -0.030 0.000 0.866 16 T HN 0.299 nan 8.240 nan 0.000 0.434 17 D N 1.030 121.389 120.400 -0.069 0.000 2.104 17 D HA -0.111 4.353 4.640 -0.292 0.000 0.194 17 D C 1.997 178.275 176.300 -0.037 0.000 0.994 17 D CA 0.979 54.960 54.000 -0.032 0.000 0.830 17 D CB -0.399 40.395 40.800 -0.010 0.000 0.959 17 D HN 0.344 nan 8.370 nan 0.000 0.452 18 M N 0.360 119.903 119.600 -0.096 0.000 2.084 18 M HA -0.204 4.101 4.480 -0.292 0.000 0.259 18 M C 2.145 178.414 176.300 -0.053 0.000 1.072 18 M CA 1.556 56.815 55.300 -0.068 0.000 1.107 18 M CB -0.242 32.270 32.600 -0.147 0.000 1.299 18 M HN -0.043 nan 8.290 nan 0.000 0.413 19 L N -0.163 121.040 121.223 -0.034 0.000 2.187 19 L HA -0.207 3.958 4.340 -0.292 0.000 0.213 19 L C 2.271 179.148 176.870 0.012 0.000 1.100 19 L CA 1.651 56.515 54.840 0.039 0.000 0.765 19 L CB -1.248 40.898 42.059 0.144 0.000 0.904 19 L HN 0.473 nan 8.230 nan 0.000 0.437 20 T N -1.474 113.091 114.554 0.018 0.000 2.857 20 T HA -0.181 3.994 4.350 -0.292 0.000 0.266 20 T C 1.757 176.478 174.700 0.036 0.000 1.048 20 T CA 1.078 63.208 62.100 0.050 0.000 1.139 20 T CB -0.048 68.848 68.868 0.048 0.000 0.874 20 T HN 0.357 nan 8.240 nan 0.000 0.455 21 E N 0.500 120.699 120.200 -0.002 0.000 2.047 21 E HA -0.083 4.092 4.350 -0.292 0.000 0.191 21 E C 1.997 178.578 176.600 -0.033 0.000 0.987 21 E CA 0.621 57.021 56.400 0.000 0.000 0.799 21 E CB -0.027 29.670 29.700 -0.005 0.000 0.752 21 E HN 0.178 nan 8.360 nan 0.000 0.449 22 L N 0.674 121.793 121.223 -0.172 0.000 2.079 22 L HA -0.195 3.970 4.340 -0.292 0.000 0.210 22 L C 2.493 179.206 176.870 -0.263 0.000 1.081 22 L CA 1.837 56.475 54.840 -0.338 0.000 0.752 22 L CB -1.726 39.768 42.059 -0.941 0.000 0.896 22 L HN 0.182 nan 8.230 nan 0.000 0.433 23 A N 0.236 122.946 122.820 -0.184 0.000 1.883 23 A HA -0.234 3.911 4.320 -0.292 0.000 0.217 23 A C 2.130 179.829 177.584 0.192 0.000 1.186 23 A CA 1.900 54.047 52.037 0.183 0.000 0.624 23 A CB -0.565 18.637 19.000 0.336 0.000 0.822 23 A HN 0.483 nan 8.150 nan 0.000 0.444 24 N N -0.992 117.766 118.700 0.096 0.000 2.120 24 N HA -0.157 4.408 4.740 -0.292 0.000 0.188 24 N C 1.583 177.087 175.510 -0.009 0.000 1.024 24 N CA 1.628 54.673 53.050 -0.008 0.000 0.852 24 N CB -0.646 37.860 38.487 0.032 0.000 1.003 24 N HN 0.620 nan 8.380 nan 0.000 0.424 25 F N 2.800 122.708 119.950 -0.071 0.000 2.026 25 F HA -0.189 4.162 4.527 -0.293 0.000 0.296 25 F C 2.231 178.002 175.800 -0.048 0.000 1.133 25 F CA 1.498 59.462 58.000 -0.059 0.000 1.188 25 F CB -0.064 38.897 39.000 -0.065 0.000 0.968 25 F HN -0.067 nan 8.300 nan 0.000 0.476 26 E N 0.592 120.635 120.200 -0.262 0.000 2.209 26 E HA -0.253 3.922 4.350 -0.292 0.000 0.196 26 E C 2.037 178.503 176.600 -0.223 0.000 0.993 26 E CA 1.251 57.479 56.400 -0.287 0.000 0.819 26 E CB -0.454 29.280 29.700 0.056 0.000 0.745 26 E HN 0.547 nan 8.360 nan 0.000 0.477 27 K N 0.627 120.896 120.400 -0.217 0.000 2.067 27 K HA -0.059 4.086 4.320 -0.292 0.000 0.203 27 K C 1.705 178.130 176.600 -0.292 0.000 1.048 27 K CA 0.689 56.778 56.287 -0.331 0.000 0.954 27 K CB 0.178 32.206 32.500 -0.786 0.000 0.737 27 K HN -0.018 nan 8.250 nan 0.000 0.444 28 N N 0.597 119.142 118.700 -0.259 0.000 2.132 28 N HA -0.107 4.457 4.740 -0.292 0.000 0.187 28 N C 2.027 177.422 175.510 -0.191 0.000 1.038 28 N CA 1.227 54.163 53.050 -0.190 0.000 0.846 28 N CB -0.366 38.051 38.487 -0.117 0.000 1.012 28 N HN -0.013 nan 8.380 nan 0.000 0.429 29 V N 1.541 121.299 119.914 -0.261 0.000 2.251 29 V HA -0.101 3.844 4.120 -0.292 0.000 0.237 29 V C 2.178 178.079 176.094 -0.321 0.000 1.040 29 V CA 1.613 63.744 62.300 -0.281 0.000 1.005 29 V CB -0.893 30.725 31.823 -0.342 0.000 0.645 29 V HN 0.244 nan 8.190 nan 0.000 0.458 30 S N -0.930 114.460 115.700 -0.515 0.000 2.469 30 S HA -0.193 4.101 4.470 -0.292 0.000 0.238 30 S C 0.952 175.433 174.600 -0.198 0.000 0.998 30 S CA 0.719 58.720 58.200 -0.331 0.000 0.957 30 S CB -0.397 62.584 63.200 -0.365 0.000 0.764 30 S HN 0.659 nan 8.310 nan 0.000 0.514 31 Q N -0.918 118.760 119.800 -0.204 0.000 2.475 31 Q HA -0.204 3.961 4.340 -0.292 0.000 0.280 31 Q C -0.172 175.762 176.000 -0.111 0.000 1.234 31 Q CA 0.469 56.183 55.803 -0.147 0.000 0.873 31 Q CB -1.870 26.798 28.738 -0.117 0.000 1.256 31 Q HN 0.625 nan 8.270 nan 0.000 0.475 32 A N 0.632 123.393 122.820 -0.098 0.000 2.690 32 A HA 0.416 4.561 4.320 -0.292 0.000 0.342 32 A C 0.780 178.370 177.584 0.010 0.000 1.410 32 A CA -0.255 51.763 52.037 -0.032 0.000 0.958 32 A CB -0.008 19.000 19.000 0.013 0.000 1.153 32 A HN 0.562 nan 8.150 nan 0.000 0.497 33 I N 1.312 121.841 120.570 -0.067 0.000 2.194 33 I HA -0.264 3.731 4.170 -0.292 0.000 0.246 33 I C 2.101 178.247 176.117 0.048 0.000 1.093 33 I CA 1.578 62.867 61.300 -0.018 0.000 1.355 33 I CB -0.005 37.897 38.000 -0.163 0.000 1.046 33 I HN 0.753 nan 8.210 nan 0.000 0.413 34 H N 1.344 120.480 119.070 0.110 0.000 2.326 34 H HA -0.127 4.253 4.556 -0.294 0.000 0.301 34 H C 2.171 177.551 175.328 0.087 0.000 1.081 34 H CA 1.456 57.547 56.048 0.073 0.000 1.334 34 H CB -0.434 29.351 29.762 0.038 0.000 1.385 34 H HN 0.387 nan 8.280 nan 0.000 0.504 35 K N 0.215 120.756 120.400 0.235 0.000 2.209 35 K HA -0.179 3.965 4.320 -0.292 0.000 0.204 35 K C 2.133 178.945 176.600 0.353 0.000 1.048 35 K CA 1.119 57.544 56.287 0.230 0.000 0.940 35 K CB -0.203 32.440 32.500 0.239 0.000 0.729 35 K HN 0.227 nan 8.250 nan 0.000 0.451 36 Y N 2.806 123.206 120.300 0.167 0.000 2.089 36 Y HA -0.216 4.160 4.550 -0.289 0.000 0.282 36 Y C 1.769 177.765 175.900 0.160 0.000 1.139 36 Y CA 1.402 59.593 58.100 0.152 0.000 1.123 36 Y CB -0.594 37.899 38.460 0.054 0.000 0.980 36 Y HN 0.022 nan 8.280 nan 0.000 0.493 37 N N 0.787 119.396 118.700 -0.152 0.000 2.043 37 N HA -0.203 4.362 4.740 -0.292 0.000 0.193 37 N C 2.058 177.506 175.510 -0.102 0.000 1.037 37 N CA 1.921 54.818 53.050 -0.254 0.000 0.851 37 N CB -1.027 37.420 38.487 -0.065 0.000 1.027 37 N HN 0.534 nan 8.380 nan 0.000 0.422 38 A N -0.108 122.704 122.820 -0.015 0.000 2.024 38 A HA -0.176 3.968 4.320 -0.292 0.000 0.220 38 A C 1.966 179.502 177.584 -0.079 0.000 1.164 38 A CA 1.140 53.145 52.037 -0.053 0.000 0.643 38 A CB -0.748 18.206 19.000 -0.075 0.000 0.806 38 A HN 0.327 nan 8.150 nan 0.000 0.451 39 Y N 0.294 120.589 120.300 -0.009 0.000 2.286 39 Y HA -0.115 4.258 4.550 -0.294 0.000 0.293 39 Y C 2.659 178.547 175.900 -0.020 0.000 1.124 39 Y CA 1.693 59.801 58.100 0.012 0.000 1.178 39 Y CB -0.125 38.380 38.460 0.074 0.000 1.010 39 Y HN 0.507 nan 8.280 nan 0.000 0.536 40 R N 0.271 120.820 120.500 0.082 0.000 2.161 40 R HA -0.040 4.125 4.340 -0.292 0.000 0.213 40 R C 2.100 178.396 176.300 -0.006 0.000 1.055 40 R CA 1.200 57.305 56.100 0.010 0.000 0.996 40 R CB -0.455 29.781 30.300 -0.106 0.000 0.901 40 R HN 0.172 nan 8.270 nan 0.000 0.456 41 K N 1.594 121.978 120.400 -0.025 0.000 2.009 41 K HA -0.120 4.025 4.320 -0.292 0.000 0.210 41 K C 2.084 178.686 176.600 0.003 0.000 1.049 41 K CA 1.703 57.983 56.287 -0.012 0.000 0.929 41 K CB -0.288 32.200 32.500 -0.020 0.000 0.714 41 K HN 0.250 nan 8.250 nan 0.000 0.440 42 A N 0.747 123.565 122.820 -0.003 0.000 2.070 42 A HA -0.047 4.098 4.320 -0.292 0.000 0.220 42 A C 2.209 179.800 177.584 0.011 0.000 1.159 42 A CA 1.657 53.691 52.037 -0.005 0.000 0.656 42 A CB -0.589 18.398 19.000 -0.023 0.000 0.800 42 A HN 0.543 nan 8.150 nan 0.000 0.453 43 A N -0.769 122.069 122.820 0.031 0.000 1.897 43 A HA -0.014 4.131 4.320 -0.292 0.000 0.215 43 A C 2.452 180.050 177.584 0.023 0.000 1.181 43 A CA 1.874 53.929 52.037 0.030 0.000 0.620 43 A CB -0.776 18.250 19.000 0.043 0.000 0.821 43 A HN 0.422 nan 8.150 nan 0.000 0.443 44 S N -0.491 115.225 115.700 0.026 0.000 2.345 44 S HA -0.153 4.141 4.470 -0.292 0.000 0.220 44 S C 2.146 176.770 174.600 0.040 0.000 1.031 44 S CA 1.693 59.913 58.200 0.033 0.000 0.996 44 S CB -0.718 62.507 63.200 0.041 0.000 0.882 44 S HN 0.890 nan 8.310 nan 0.000 0.445 45 V N 0.809 120.745 119.914 0.036 0.000 2.343 45 V HA -0.110 3.835 4.120 -0.292 0.000 0.247 45 V C 1.840 177.973 176.094 0.065 0.000 1.051 45 V CA 1.714 64.043 62.300 0.048 0.000 1.036 45 V CB -0.894 30.948 31.823 0.033 0.000 0.654 45 V HN 0.500 nan 8.190 nan 0.000 0.451 46 I N 1.011 121.598 120.570 0.027 0.000 2.439 46 I HA -0.057 3.938 4.170 -0.292 0.000 0.251 46 I C 2.895 179.060 176.117 0.080 0.000 1.139 46 I CA 1.348 62.660 61.300 0.020 0.000 1.438 46 I CB -0.599 37.378 38.000 -0.038 0.000 1.085 46 I HN 0.403 nan 8.210 nan 0.000 0.427 47 A N 0.471 123.323 122.820 0.054 0.000 1.968 47 A HA -0.193 3.952 4.320 -0.292 0.000 0.217 47 A C 2.391 180.008 177.584 0.055 0.000 1.169 47 A CA 1.336 53.401 52.037 0.047 0.000 0.638 47 A CB -0.340 18.677 19.000 0.028 0.000 0.812 47 A HN 0.285 nan 8.150 nan 0.000 0.446 48 K N -1.700 118.739 120.400 0.065 0.000 2.167 48 K HA -0.082 4.063 4.320 -0.292 0.000 0.203 48 K C 0.039 176.677 176.600 0.063 0.000 1.052 48 K CA 0.004 56.318 56.287 0.046 0.000 0.956 48 K CB -0.192 32.334 32.500 0.042 0.000 0.735 48 K HN 0.397 nan 8.250 nan 0.000 0.451 49 Y N 3.557 123.844 120.300 -0.022 0.000 2.865 49 Y HA -0.046 4.327 4.550 -0.295 0.000 0.338 49 Y C -1.907 173.954 175.900 -0.066 0.000 1.269 49 Y CA -1.631 56.457 58.100 -0.021 0.000 1.585 49 Y CB 0.762 39.234 38.460 0.021 0.000 1.224 49 Y HN 0.128 nan 8.280 nan 0.000 0.554 50 P HA 0.038 nan 4.420 nan 0.000 0.249 50 P C -1.107 175.711 177.300 -0.803 0.000 1.593 50 P CA 0.810 63.570 63.100 -0.566 0.000 0.896 50 P CB 0.034 31.381 31.700 -0.588 0.000 1.581 51 H N -0.626 118.256 119.070 -0.314 0.000 2.996 51 H HA 0.228 4.610 4.556 -0.290 0.000 0.368 51 H C -0.306 175.127 175.328 0.175 0.000 1.185 51 H CA -0.840 55.153 56.048 -0.093 0.000 1.160 51 H CB 2.214 31.887 29.762 -0.148 0.000 1.820 51 H HN -0.048 nan 8.280 nan 0.000 0.547 52 K N 3.752 124.304 120.400 0.253 0.000 2.278 52 K HA 0.171 4.316 4.320 -0.292 0.000 0.289 52 K C -0.059 176.670 176.600 0.214 0.000 1.080 52 K CA -0.320 56.084 56.287 0.194 0.000 0.934 52 K CB -0.232 32.344 32.500 0.127 0.000 1.093 52 K HN 0.459 nan 8.250 nan 0.000 0.459 53 I N 5.245 125.945 120.570 0.218 0.000 2.845 53 I HA -0.128 3.866 4.170 -0.292 0.000 0.290 53 I C 1.018 177.191 176.117 0.092 0.000 1.202 53 I CA 0.838 62.218 61.300 0.133 0.000 1.406 53 I CB 0.336 38.337 38.000 0.003 0.000 1.383 53 I HN 0.585 nan 8.210 nan 0.000 0.549 54 K N 4.137 124.584 120.400 0.079 0.000 2.498 54 K HA 0.232 4.377 4.320 -0.292 0.000 0.207 54 K C -0.159 176.467 176.600 0.043 0.000 1.033 54 K CA 0.015 56.339 56.287 0.062 0.000 1.138 54 K CB 0.476 33.008 32.500 0.054 0.000 0.860 54 K HN 0.618 nan 8.250 nan 0.000 0.490 55 S N -2.195 113.524 115.700 0.031 0.000 2.608 55 S HA 0.234 4.529 4.470 -0.292 0.000 0.285 55 S C 0.435 175.036 174.600 0.001 0.000 1.108 55 S CA -0.459 57.753 58.200 0.020 0.000 0.858 55 S CB 0.943 64.151 63.200 0.014 0.000 1.077 55 S HN 0.222 nan 8.310 nan 0.000 0.450 56 G N 1.651 110.456 108.800 0.009 0.000 2.534 56 G HA2 0.234 4.019 3.960 -0.292 0.000 0.217 56 G HA3 0.234 4.019 3.960 -0.292 0.000 0.217 56 G C 1.314 176.204 174.900 -0.017 0.000 1.128 56 G CA 0.960 46.059 45.100 -0.002 0.000 0.784 56 G HN 1.075 nan 8.290 nan 0.000 0.542 57 A N 0.789 123.602 122.820 -0.012 0.000 1.874 57 A HA 0.113 4.257 4.320 -0.292 0.000 0.214 57 A C 2.051 179.619 177.584 -0.027 0.000 1.189 57 A CA 1.638 53.667 52.037 -0.014 0.000 0.615 57 A CB -0.390 18.608 19.000 -0.004 0.000 0.830 57 A HN 0.398 nan 8.150 nan 0.000 0.443 58 E N 0.089 120.272 120.200 -0.029 0.000 2.160 58 E HA -0.173 4.002 4.350 -0.292 0.000 0.195 58 E C 1.941 178.468 176.600 -0.122 0.000 0.991 58 E CA 1.142 57.517 56.400 -0.043 0.000 0.810 58 E CB -0.195 29.492 29.700 -0.021 0.000 0.742 58 E HN 0.542 nan 8.360 nan 0.000 0.466 59 A N 1.201 123.943 122.820 -0.131 0.000 1.930 59 A HA -0.101 4.043 4.320 -0.292 0.000 0.215 59 A C 2.070 179.580 177.584 -0.123 0.000 1.176 59 A CA 1.199 53.127 52.037 -0.182 0.000 0.632 59 A CB -0.344 18.575 19.000 -0.135 0.000 0.819 59 A HN 0.178 nan 8.150 nan 0.000 0.445 60 K N 0.344 120.700 120.400 -0.073 0.000 2.211 60 K HA -0.185 3.960 4.320 -0.292 0.000 0.204 60 K C 1.762 178.337 176.600 -0.042 0.000 1.047 60 K CA 1.561 57.818 56.287 -0.049 0.000 0.935 60 K CB -0.148 32.334 32.500 -0.031 0.000 0.728 60 K HN 0.473 nan 8.250 nan 0.000 0.452 61 K N 0.545 120.920 120.400 -0.043 0.000 2.032 61 K HA -0.086 4.058 4.320 -0.292 0.000 0.209 61 K C 0.694 177.287 176.600 -0.011 0.000 1.048 61 K CA 0.865 57.142 56.287 -0.017 0.000 0.927 61 K CB -0.289 32.211 32.500 -0.000 0.000 0.712 61 K HN 0.153 nan 8.250 nan 0.000 0.441 62 L N 2.323 123.523 121.223 -0.038 0.000 2.483 62 L HA 0.089 4.254 4.340 -0.292 0.000 0.276 62 L C -2.210 174.652 176.870 -0.013 0.000 1.213 62 L CA -2.044 52.785 54.840 -0.017 0.000 0.843 62 L CB -0.365 41.661 42.059 -0.055 0.000 1.107 62 L HN -0.125 nan 8.230 nan 0.000 0.487 63 P HA 0.108 nan 4.420 nan 0.000 0.271 63 P C 0.697 177.992 177.300 -0.009 0.000 1.218 63 P CA 0.427 63.530 63.100 0.005 0.000 0.780 63 P CB 0.896 32.611 31.700 0.025 0.000 0.901 64 G N 0.749 109.537 108.800 -0.020 0.000 2.179 64 G HA2 -0.198 3.586 3.960 -0.292 0.000 0.260 64 G HA3 -0.198 3.586 3.960 -0.292 0.000 0.260 64 G C -0.086 174.779 174.900 -0.059 0.000 0.977 64 G CA -0.036 45.041 45.100 -0.037 0.000 0.641 64 G HN 0.509 nan 8.290 nan 0.000 0.533 65 V N 1.471 121.353 119.914 -0.054 0.000 2.289 65 V HA 0.686 4.631 4.120 -0.292 0.000 0.272 65 V C 1.215 177.275 176.094 -0.056 0.000 1.026 65 V CA -0.111 62.150 62.300 -0.064 0.000 0.807 65 V CB 0.580 32.364 31.823 -0.064 0.000 1.044 65 V HN 0.621 nan 8.190 nan 0.000 0.443 66 G N 2.176 110.937 108.800 -0.065 0.000 2.624 66 G HA2 0.168 3.953 3.960 -0.292 0.000 0.217 66 G HA3 0.168 3.953 3.960 -0.292 0.000 0.217 66 G C 1.109 175.986 174.900 -0.039 0.000 1.506 66 G CA 0.805 45.875 45.100 -0.050 0.000 1.072 66 G HN 0.484 nan 8.290 nan 0.000 0.568 67 T N -1.101 113.436 114.554 -0.029 0.000 3.031 67 T HA 0.052 4.227 4.350 -0.292 0.000 0.254 67 T C 2.263 176.959 174.700 -0.007 0.000 1.060 67 T CA 1.087 63.177 62.100 -0.015 0.000 1.135 67 T CB -0.258 68.605 68.868 -0.008 0.000 0.896 67 T HN 0.185 nan 8.240 nan 0.000 0.472 68 K N 1.460 121.852 120.400 -0.013 0.000 1.985 68 K HA 0.055 4.200 4.320 -0.292 0.000 0.210 68 K C 2.145 178.758 176.600 0.020 0.000 1.047 68 K CA 1.341 57.633 56.287 0.008 0.000 0.932 68 K CB -0.816 31.684 32.500 0.001 0.000 0.716 68 K HN 0.451 nan 8.250 nan 0.000 0.439 69 I N 1.114 121.677 120.570 -0.010 0.000 2.454 69 I HA -0.244 3.750 4.170 -0.292 0.000 0.254 69 I C 2.360 178.486 176.117 0.015 0.000 1.156 69 I CA 0.928 62.236 61.300 0.014 0.000 1.433 69 I CB -0.387 37.589 38.000 -0.040 0.000 1.082 69 I HN 0.065 nan 8.210 nan 0.000 0.432 70 A N 0.674 123.494 122.820 -0.001 0.000 1.897 70 A HA -0.179 3.965 4.320 -0.292 0.000 0.215 70 A C 2.203 179.799 177.584 0.020 0.000 1.181 70 A CA 1.390 53.428 52.037 0.000 0.000 0.620 70 A CB -0.404 18.590 19.000 -0.009 0.000 0.821 70 A HN 0.402 nan 8.150 nan 0.000 0.443 71 E N -0.077 120.140 120.200 0.028 0.000 2.106 71 E HA -0.144 4.031 4.350 -0.292 0.000 0.192 71 E C 2.006 178.640 176.600 0.058 0.000 0.984 71 E CA 1.236 57.658 56.400 0.038 0.000 0.806 71 E CB -0.080 29.641 29.700 0.035 0.000 0.750 71 E HN 0.581 nan 8.360 nan 0.000 0.458 72 K N 0.488 120.932 120.400 0.072 0.000 2.057 72 K HA -0.073 4.072 4.320 -0.292 0.000 0.206 72 K C 2.109 178.781 176.600 0.120 0.000 1.050 72 K CA 0.939 57.286 56.287 0.101 0.000 0.935 72 K CB -0.073 32.500 32.500 0.121 0.000 0.715 72 K HN 0.116 nan 8.250 nan 0.000 0.439 73 I N 1.671 122.293 120.570 0.086 0.000 2.361 73 I HA -0.279 3.716 4.170 -0.292 0.000 0.251 73 I C 1.752 177.941 176.117 0.121 0.000 1.133 73 I CA 1.162 62.514 61.300 0.086 0.000 1.413 73 I CB -0.258 37.756 38.000 0.024 0.000 1.073 73 I HN 0.195 nan 8.210 nan 0.000 0.424 74 D N 0.398 120.849 120.400 0.085 0.000 2.117 74 D HA -0.202 4.263 4.640 -0.292 0.000 0.198 74 D C 1.981 178.332 176.300 0.084 0.000 0.982 74 D CA 1.141 55.185 54.000 0.073 0.000 0.828 74 D CB -0.070 40.758 40.800 0.046 0.000 0.967 74 D HN 0.436 nan 8.370 nan 0.000 0.464 75 E N 0.035 120.290 120.200 0.092 0.000 2.031 75 E HA -0.183 3.991 4.350 -0.292 0.000 0.193 75 E C 2.117 178.770 176.600 0.088 0.000 0.994 75 E CA 0.607 57.052 56.400 0.075 0.000 0.800 75 E CB -0.211 29.533 29.700 0.074 0.000 0.752 75 E HN 0.156 nan 8.360 nan 0.000 0.447 76 F N 1.304 121.263 119.950 0.015 0.000 2.065 76 F HA -0.245 4.109 4.527 -0.290 0.000 0.298 76 F C 2.074 177.883 175.800 0.014 0.000 1.112 76 F CA 1.563 59.572 58.000 0.015 0.000 1.212 76 F CB -0.204 38.807 39.000 0.019 0.000 0.975 76 F HN 0.027 nan 8.300 nan 0.000 0.476 77 L N -0.265 121.129 121.223 0.285 0.000 2.043 77 L HA -0.284 3.881 4.340 -0.292 0.000 0.212 77 L C 2.691 179.574 176.870 0.021 0.000 1.075 77 L CA 1.313 56.257 54.840 0.173 0.000 0.752 77 L CB -1.077 41.071 42.059 0.149 0.000 0.891 77 L HN 0.331 nan 8.230 nan 0.000 0.432 78 A N -0.136 122.685 122.820 0.002 0.000 1.835 78 A HA -0.166 3.979 4.320 -0.292 0.000 0.213 78 A C 2.441 179.980 177.584 -0.074 0.000 1.210 78 A CA 1.943 53.965 52.037 -0.025 0.000 0.605 78 A CB -1.050 17.947 19.000 -0.006 0.000 0.860 78 A HN 0.461 nan 8.150 nan 0.000 0.447 79 T N -3.961 110.533 114.554 -0.099 0.000 2.732 79 T HA 0.326 4.500 4.350 -0.292 0.000 0.261 79 T C 1.592 176.161 174.700 -0.218 0.000 1.040 79 T CA 1.842 63.866 62.100 -0.127 0.000 1.145 79 T CB -0.462 68.345 68.868 -0.102 0.000 0.866 79 T HN 1.818 nan 8.240 nan 0.000 0.427 80 G N 0.745 109.300 108.800 -0.409 0.000 2.192 80 G HA2 -0.090 3.694 3.960 -0.292 0.000 0.193 80 G HA3 -0.090 3.694 3.960 -0.292 0.000 0.193 80 G C -0.029 174.445 174.900 -0.710 0.000 0.999 80 G CA 0.042 44.756 45.100 -0.644 0.000 0.659 80 G HN 0.776 nan 8.290 nan 0.000 0.503 81 K N -1.184 118.956 120.400 -0.432 0.000 2.430 81 K HA 0.800 4.945 4.320 -0.292 0.000 0.268 81 K C -1.721 174.860 176.600 -0.032 0.000 1.043 81 K CA -1.089 55.090 56.287 -0.180 0.000 0.899 81 K CB 2.264 34.706 32.500 -0.097 0.000 1.472 81 K HN 0.235 nan 8.250 nan 0.000 0.451 82 L N 1.652 122.907 121.223 0.053 0.000 2.406 82 L HA 0.377 4.542 4.340 -0.292 0.000 0.270 82 L C 0.684 177.565 176.870 0.019 0.000 0.982 82 L CA -0.091 54.791 54.840 0.070 0.000 0.843 82 L CB 1.354 43.489 42.059 0.126 0.000 1.225 82 L HN 0.557 nan 8.230 nan 0.000 0.412 83 R N 2.123 122.626 120.500 0.005 0.000 2.103 83 R HA -0.217 3.948 4.340 -0.292 0.000 0.242 83 R C 1.671 177.954 176.300 -0.028 0.000 1.142 83 R CA 2.131 58.224 56.100 -0.012 0.000 0.960 83 R CB -0.142 30.154 30.300 -0.008 0.000 0.858 83 R HN 0.635 nan 8.270 nan 0.000 0.439 84 K N 0.614 120.999 120.400 -0.025 0.000 2.103 84 K HA -0.183 3.962 4.320 -0.292 0.000 0.207 84 K C 1.890 178.413 176.600 -0.127 0.000 1.048 84 K CA 1.236 57.485 56.287 -0.062 0.000 0.930 84 K CB -0.055 32.424 32.500 -0.035 0.000 0.716 84 K HN 0.046 nan 8.250 nan 0.000 0.444 85 L N 1.319 122.487 121.223 -0.092 0.000 2.179 85 L HA -0.037 4.128 4.340 -0.292 0.000 0.208 85 L C 1.970 178.786 176.870 -0.091 0.000 1.096 85 L CA 1.516 56.287 54.840 -0.114 0.000 0.779 85 L CB -0.187 41.845 42.059 -0.045 0.000 0.922 85 L HN 0.156 nan 8.230 nan 0.000 0.443 86 E N 0.008 120.175 120.200 -0.056 0.000 2.072 86 E HA -0.212 3.963 4.350 -0.292 0.000 0.191 86 E C 2.086 178.654 176.600 -0.054 0.000 0.985 86 E CA 1.058 57.432 56.400 -0.042 0.000 0.801 86 E CB -0.097 29.586 29.700 -0.028 0.000 0.750 86 E HN 0.516 nan 8.360 nan 0.000 0.452 87 K N 0.327 120.685 120.400 -0.069 0.000 2.217 87 K HA 0.027 4.172 4.320 -0.292 0.000 0.202 87 K C 2.225 178.768 176.600 -0.094 0.000 1.051 87 K CA 0.546 56.792 56.287 -0.068 0.000 0.952 87 K CB -0.000 32.462 32.500 -0.062 0.000 0.736 87 K HN 0.107 nan 8.250 nan 0.000 0.453 88 I N 0.718 121.191 120.570 -0.162 0.000 2.439 88 I HA -0.206 3.789 4.170 -0.292 0.000 0.251 88 I C 2.159 178.217 176.117 -0.099 0.000 1.139 88 I CA 0.978 62.148 61.300 -0.216 0.000 1.438 88 I CB -0.110 37.603 38.000 -0.478 0.000 1.085 88 I HN 0.108 nan 8.210 nan 0.000 0.427 89 R N 0.399 120.856 120.500 -0.073 0.000 2.115 89 R HA -0.124 4.041 4.340 -0.292 0.000 0.226 89 R C 2.225 178.516 176.300 -0.015 0.000 1.100 89 R CA 1.059 57.142 56.100 -0.028 0.000 0.980 89 R CB -0.196 30.093 30.300 -0.020 0.000 0.875 89 R HN 0.489 nan 8.270 nan 0.000 0.445 90 Q N 0.595 120.381 119.800 -0.023 0.000 2.049 90 Q HA -0.084 4.081 4.340 -0.292 0.000 0.198 90 Q C 0.513 176.509 176.000 -0.007 0.000 0.971 90 Q CA 0.419 56.213 55.803 -0.015 0.000 0.833 90 Q CB -0.097 28.630 28.738 -0.018 0.000 0.896 90 Q HN 0.196 nan 8.270 nan 0.000 0.434 91 D N 1.450 121.845 120.400 -0.008 0.000 2.518 91 D HA -0.109 4.355 4.640 -0.292 0.000 0.270 91 D C -0.380 175.932 176.300 0.020 0.000 1.338 91 D CA 0.346 54.351 54.000 0.008 0.000 0.983 91 D CB 0.485 41.294 40.800 0.016 0.000 1.126 91 D HN 0.123 nan 8.370 nan 0.000 0.543 92 D N 1.777 122.186 120.400 0.015 0.000 2.149 92 D HA -0.146 4.318 4.640 -0.292 0.000 0.198 92 D C 1.697 178.014 176.300 0.028 0.000 0.990 92 D CA 1.342 55.350 54.000 0.014 0.000 0.839 92 D CB 0.372 41.174 40.800 0.003 0.000 0.948 92 D HN 0.370 nan 8.370 nan 0.000 0.460 93 T N -0.785 113.791 114.554 0.036 0.000 2.732 93 T HA -0.153 4.022 4.350 -0.292 0.000 0.261 93 T C 2.199 176.939 174.700 0.068 0.000 1.040 93 T CA 1.510 63.637 62.100 0.046 0.000 1.145 93 T CB -0.339 68.553 68.868 0.041 0.000 0.866 93 T HN 0.235 nan 8.240 nan 0.000 0.427 94 S N 2.037 117.791 115.700 0.090 0.000 2.356 94 S HA -0.124 4.170 4.470 -0.292 0.000 0.223 94 S C 2.209 176.886 174.600 0.128 0.000 1.032 94 S CA 1.641 59.926 58.200 0.142 0.000 1.005 94 S CB -0.801 62.533 63.200 0.223 0.000 0.867 94 S HN 0.542 nan 8.310 nan 0.000 0.449 95 S N 0.271 116.028 115.700 0.094 0.000 2.603 95 S HA 0.167 4.462 4.470 -0.292 0.000 0.229 95 S C 1.616 176.276 174.600 0.099 0.000 0.972 95 S CA 0.691 58.945 58.200 0.090 0.000 0.935 95 S CB -0.382 62.852 63.200 0.056 0.000 0.769 95 S HN 0.485 nan 8.310 nan 0.000 0.536 96 S N 0.219 115.974 115.700 0.092 0.000 2.483 96 S HA 0.357 4.652 4.470 -0.292 0.000 0.221 96 S C 1.472 176.160 174.600 0.146 0.000 1.030 96 S CA -0.049 58.210 58.200 0.098 0.000 0.925 96 S CB -0.258 62.977 63.200 0.057 0.000 0.795 96 S HN 0.603 nan 8.310 nan 0.000 0.511 97 I N 1.781 122.418 120.570 0.111 0.000 2.333 97 I HA -0.076 3.918 4.170 -0.292 0.000 0.246 97 I C 2.025 178.192 176.117 0.085 0.000 1.106 97 I CA 0.590 61.940 61.300 0.082 0.000 1.411 97 I CB -0.361 37.660 38.000 0.036 0.000 1.082 97 I HN 0.228 nan 8.210 nan 0.000 0.420 98 N N 1.014 119.776 118.700 0.105 0.000 2.137 98 N HA -0.260 4.304 4.740 -0.292 0.000 0.190 98 N C 1.696 177.274 175.510 0.113 0.000 1.017 98 N CA 1.556 54.664 53.050 0.098 0.000 0.859 98 N CB -0.477 38.086 38.487 0.126 0.000 1.002 98 N HN 0.337 nan 8.380 nan 0.000 0.428 99 F N 1.003 120.973 119.950 0.033 0.000 2.163 99 F HA 0.064 4.416 4.527 -0.291 0.000 0.297 99 F C 1.984 177.788 175.800 0.007 0.000 1.094 99 F CA 0.753 58.772 58.000 0.031 0.000 1.290 99 F CB -0.231 38.776 39.000 0.011 0.000 1.017 99 F HN -0.067 nan 8.300 nan 0.000 0.483 100 L N 0.245 121.471 121.223 0.005 0.000 2.131 100 L HA -0.190 3.974 4.340 -0.292 0.000 0.210 100 L C 2.473 179.253 176.870 -0.150 0.000 1.092 100 L CA 1.714 56.503 54.840 -0.085 0.000 0.759 100 L CB -1.185 40.948 42.059 0.125 0.000 0.903 100 L HN 0.338 nan 8.230 nan 0.000 0.435 101 T N -3.389 111.103 114.554 -0.103 0.000 3.072 101 T HA -0.128 4.047 4.350 -0.292 0.000 0.266 101 T C 1.689 176.337 174.700 -0.087 0.000 1.127 101 T CA 0.415 62.461 62.100 -0.091 0.000 1.107 101 T CB -0.293 68.528 68.868 -0.077 0.000 0.910 101 T HN 0.266 nan 8.240 nan 0.000 0.513 102 R N 0.615 121.035 120.500 -0.133 0.000 2.328 102 R HA 0.291 4.456 4.340 -0.292 0.000 0.206 102 R C -0.522 175.811 176.300 0.054 0.000 0.990 102 R CA -0.098 55.980 56.100 -0.035 0.000 1.085 102 R CB 0.076 30.367 30.300 -0.016 0.000 0.998 102 R HN 0.291 nan 8.270 nan 0.000 0.484 103 V N 0.612 120.501 119.914 -0.042 0.000 2.409 103 V HA 0.089 4.033 4.120 -0.292 0.000 0.291 103 V C 0.129 176.221 176.094 -0.004 0.000 1.020 103 V CA -0.778 61.530 62.300 0.012 0.000 0.848 103 V CB 1.775 33.522 31.823 -0.128 0.000 0.990 103 V HN 0.085 nan 8.190 nan 0.000 0.430 104 S N 4.009 119.759 115.700 0.083 0.000 2.546 104 S HA 0.378 4.673 4.470 -0.292 0.000 0.290 104 S C 1.290 175.646 174.600 -0.406 0.000 1.262 104 S CA 1.174 59.393 58.200 0.032 0.000 1.083 104 S CB -0.261 63.122 63.200 0.305 0.000 0.859 104 S HN 1.749 nan 8.310 nan 0.000 0.495 105 G N 4.265 112.733 108.800 -0.553 0.000 2.253 105 G HA2 -0.180 3.604 3.960 -0.292 0.000 0.209 105 G HA3 -0.180 3.604 3.960 -0.292 0.000 0.209 105 G C 0.104 174.838 174.900 -0.276 0.000 0.997 105 G CA -0.075 44.552 45.100 -0.788 0.000 0.640 105 G HN 0.718 nan 8.290 nan 0.000 0.496 106 I N 2.698 123.162 120.570 -0.176 0.000 2.306 106 I HA 0.542 4.536 4.170 -0.292 0.000 0.288 106 I C 1.187 177.239 176.117 -0.109 0.000 1.036 106 I CA -0.125 61.112 61.300 -0.105 0.000 1.221 106 I CB 1.026 39.003 38.000 -0.039 0.000 1.385 106 I HN 0.200 nan 8.210 nan 0.000 0.472 107 G N 6.259 114.987 108.800 -0.120 0.000 2.568 107 G HA2 0.361 4.145 3.960 -0.292 0.000 0.293 107 G HA3 0.361 4.145 3.960 -0.292 0.000 0.293 107 G C -2.022 172.799 174.900 -0.132 0.000 1.347 107 G CA -1.042 43.990 45.100 -0.113 0.000 1.039 107 G HN 0.316 nan 8.290 nan 0.000 0.523 108 P HA -0.111 nan 4.420 nan 0.000 0.216 108 P C 2.195 179.410 177.300 -0.142 0.000 1.150 108 P CA 1.784 64.803 63.100 -0.134 0.000 0.837 108 P CB 0.226 31.841 31.700 -0.142 0.000 0.786 109 S N -0.694 114.917 115.700 -0.148 0.000 2.336 109 S HA -0.115 4.179 4.470 -0.292 0.000 0.214 109 S C 2.042 176.497 174.600 -0.243 0.000 1.032 109 S CA 1.346 59.450 58.200 -0.161 0.000 1.001 109 S CB -1.208 61.912 63.200 -0.134 0.000 0.953 109 S HN 0.059 nan 8.310 nan 0.000 0.430 110 A N 1.120 123.750 122.820 -0.317 0.000 2.076 110 A HA 0.139 4.284 4.320 -0.292 0.000 0.220 110 A C 2.299 179.373 177.584 -0.851 0.000 1.160 110 A CA 1.909 53.582 52.037 -0.607 0.000 0.653 110 A CB -1.109 17.563 19.000 -0.548 0.000 0.801 110 A HN 0.747 nan 8.150 nan 0.000 0.455 111 A N -0.311 122.261 122.820 -0.414 0.000 1.897 111 A HA -0.068 4.077 4.320 -0.292 0.000 0.215 111 A C 2.209 179.712 177.584 -0.135 0.000 1.181 111 A CA 1.457 53.370 52.037 -0.206 0.000 0.620 111 A CB -0.416 18.533 19.000 -0.086 0.000 0.821 111 A HN 0.540 nan 8.150 nan 0.000 0.443 112 R N -0.057 120.355 120.500 -0.148 0.000 2.115 112 R HA -0.092 4.073 4.340 -0.292 0.000 0.230 112 R C 2.150 178.396 176.300 -0.089 0.000 1.111 112 R CA 1.705 57.753 56.100 -0.086 0.000 0.976 112 R CB -0.205 30.043 30.300 -0.086 0.000 0.870 112 R HN 0.490 nan 8.270 nan 0.000 0.445 113 K N -0.532 119.752 120.400 -0.193 0.000 2.217 113 K HA -0.100 4.044 4.320 -0.292 0.000 0.202 113 K C 1.303 177.903 176.600 0.001 0.000 1.051 113 K CA 0.909 57.105 56.287 -0.151 0.000 0.952 113 K CB 0.062 32.411 32.500 -0.251 0.000 0.736 113 K HN 0.109 nan 8.250 nan 0.000 0.453 114 F N 0.292 120.233 119.950 -0.016 0.000 2.293 114 F HA -0.062 4.290 4.527 -0.292 0.000 0.297 114 F C 2.178 177.972 175.800 -0.009 0.000 1.089 114 F CA 0.231 58.223 58.000 -0.014 0.000 1.377 114 F CB -0.785 38.206 39.000 -0.015 0.000 1.051 114 F HN -0.209 nan 8.300 nan 0.000 0.511 115 V N 0.215 120.230 119.914 0.168 0.000 2.343 115 V HA -0.260 3.684 4.120 -0.292 0.000 0.247 115 V C 1.673 177.808 176.094 0.068 0.000 1.051 115 V CA 1.992 64.350 62.300 0.095 0.000 1.036 115 V CB -0.555 31.305 31.823 0.061 0.000 0.654 115 V HN 0.137 nan 8.190 nan 0.000 0.451 116 D N -0.222 120.214 120.400 0.060 0.000 2.350 116 D HA -0.099 4.366 4.640 -0.292 0.000 0.216 116 D C 1.795 178.126 176.300 0.051 0.000 0.968 116 D CA 0.800 54.825 54.000 0.041 0.000 0.894 116 D CB -0.035 40.779 40.800 0.024 0.000 0.909 116 D HN 0.576 nan 8.370 nan 0.000 0.520 117 E N -1.371 118.877 120.200 0.080 0.000 2.526 117 E HA 0.299 4.474 4.350 -0.292 0.000 0.208 117 E C 1.223 177.846 176.600 0.039 0.000 0.997 117 E CA 0.210 56.650 56.400 0.066 0.000 0.961 117 E CB 1.097 30.859 29.700 0.103 0.000 1.030 117 E HN 0.183 nan 8.360 nan 0.000 0.483 118 G N 1.776 110.600 108.800 0.039 0.000 2.234 118 G HA2 -0.279 3.506 3.960 -0.292 0.000 0.235 118 G HA3 -0.279 3.506 3.960 -0.292 0.000 0.235 118 G C 0.372 175.275 174.900 0.004 0.000 0.997 118 G CA -0.165 44.943 45.100 0.014 0.000 0.623 118 G HN 0.239 nan 8.290 nan 0.000 0.514 119 I N 1.222 121.798 120.570 0.009 0.000 2.494 119 I HA 0.266 4.261 4.170 -0.292 0.000 0.289 119 I C 1.172 177.308 176.117 0.033 0.000 1.106 119 I CA 0.648 61.929 61.300 -0.031 0.000 1.369 119 I CB 0.762 38.674 38.000 -0.147 0.000 1.410 119 I HN 0.136 nan 8.210 nan 0.000 0.523 120 K N 3.230 123.631 120.400 0.002 0.000 2.558 120 K HA 0.140 4.285 4.320 -0.292 0.000 0.215 120 K C 0.228 176.800 176.600 -0.046 0.000 1.298 120 K CA 0.063 56.361 56.287 0.018 0.000 1.008 120 K CB 1.101 33.596 32.500 -0.008 0.000 1.073 120 K HN 0.762 nan 8.250 nan 0.000 0.606 121 T N -2.229 112.267 114.554 -0.097 0.000 2.864 121 T HA 0.245 4.420 4.350 -0.292 0.000 0.289 121 T C 0.668 175.294 174.700 -0.124 0.000 1.082 121 T CA -0.868 61.085 62.100 -0.245 0.000 1.009 121 T CB 1.397 70.110 68.868 -0.258 0.000 1.234 121 T HN -0.092 nan 8.240 nan 0.000 0.526 122 L N 1.098 122.207 121.223 -0.190 0.000 2.079 122 L HA -0.037 4.128 4.340 -0.292 0.000 0.210 122 L C 2.470 179.295 176.870 -0.075 0.000 1.081 122 L CA 2.517 57.337 54.840 -0.034 0.000 0.752 122 L CB -1.078 40.978 42.059 -0.006 0.000 0.896 122 L HN 0.950 nan 8.230 nan 0.000 0.433 123 E N -2.323 117.820 120.200 -0.094 0.000 2.285 123 E HA -0.163 4.012 4.350 -0.292 0.000 0.194 123 E C 1.387 177.934 176.600 -0.089 0.000 0.997 123 E CA 1.003 57.353 56.400 -0.082 0.000 0.845 123 E CB -0.371 29.283 29.700 -0.076 0.000 0.782 123 E HN 0.433 nan 8.360 nan 0.000 0.491 124 D N 1.251 121.593 120.400 -0.097 0.000 2.123 124 D HA -0.066 4.398 4.640 -0.292 0.000 0.200 124 D C 2.081 178.299 176.300 -0.137 0.000 0.976 124 D CA 0.842 54.779 54.000 -0.105 0.000 0.831 124 D CB -0.082 40.660 40.800 -0.097 0.000 0.974 124 D HN 0.248 nan 8.370 nan 0.000 0.469 125 L N 0.398 121.536 121.223 -0.142 0.000 2.093 125 L HA -0.060 4.105 4.340 -0.292 0.000 0.208 125 L C 2.528 179.304 176.870 -0.157 0.000 1.085 125 L CA 0.886 55.613 54.840 -0.188 0.000 0.755 125 L CB -0.178 41.778 42.059 -0.171 0.000 0.904 125 L HN -0.086 nan 8.230 nan 0.000 0.435 126 R N 0.705 121.132 120.500 -0.122 0.000 2.120 126 R HA -0.165 4.000 4.340 -0.292 0.000 0.234 126 R C 2.231 178.473 176.300 -0.096 0.000 1.123 126 R CA 1.519 57.556 56.100 -0.105 0.000 0.975 126 R CB -0.210 30.038 30.300 -0.086 0.000 0.866 126 R HN 0.478 nan 8.270 nan 0.000 0.446 127 K N -0.528 119.815 120.400 -0.095 0.000 2.314 127 K HA 0.041 4.186 4.320 -0.292 0.000 0.198 127 K C 0.701 177.246 176.600 -0.092 0.000 1.045 127 K CA 0.812 57.049 56.287 -0.083 0.000 0.988 127 K CB 0.289 32.745 32.500 -0.073 0.000 0.783 127 K HN 0.004 nan 8.250 nan 0.000 0.484 128 N N 1.936 120.562 118.700 -0.124 0.000 2.458 128 N HA 0.019 4.584 4.740 -0.292 0.000 0.274 128 N C 0.053 175.470 175.510 -0.154 0.000 1.242 128 N CA 0.061 53.026 53.050 -0.141 0.000 0.904 128 N CB 1.082 39.457 38.487 -0.186 0.000 1.206 128 N HN 0.371 nan 8.380 nan 0.000 0.510 129 E N 1.202 121.329 120.200 -0.120 0.000 2.267 129 E HA -0.176 3.998 4.350 -0.292 0.000 0.197 129 E C 1.022 177.577 176.600 -0.076 0.000 0.998 129 E CA 1.106 57.443 56.400 -0.105 0.000 0.830 129 E CB 0.292 29.941 29.700 -0.085 0.000 0.751 129 E HN 0.371 nan 8.360 nan 0.000 0.491 130 D N -0.133 120.228 120.400 -0.065 0.000 2.347 130 D HA -0.149 4.316 4.640 -0.292 0.000 0.215 130 D C 1.334 177.614 176.300 -0.033 0.000 0.976 130 D CA 0.456 54.434 54.000 -0.037 0.000 0.884 130 D CB 0.043 40.825 40.800 -0.031 0.000 0.915 130 D HN 0.042 nan 8.370 nan 0.000 0.526 131 K N 0.246 120.605 120.400 -0.069 0.000 2.243 131 K HA 0.180 4.324 4.320 -0.292 0.000 0.201 131 K C 1.128 177.724 176.600 -0.007 0.000 1.051 131 K CA -0.001 56.253 56.287 -0.054 0.000 0.970 131 K CB 0.377 32.790 32.500 -0.146 0.000 0.755 131 K HN 0.290 nan 8.250 nan 0.000 0.465 132 L N 3.048 124.243 121.223 -0.046 0.000 2.395 132 L HA 0.057 4.221 4.340 -0.292 0.000 0.269 132 L C 0.565 177.465 176.870 0.050 0.000 1.133 132 L CA -0.742 54.108 54.840 0.017 0.000 0.812 132 L CB 0.335 42.365 42.059 -0.048 0.000 1.125 132 L HN 0.135 nan 8.230 nan 0.000 0.452 133 N N -0.497 118.252 118.700 0.082 0.000 2.379 133 N HA -0.022 4.542 4.740 -0.292 0.000 0.260 133 N C 0.741 176.322 175.510 0.117 0.000 1.254 133 N CA -0.285 52.825 53.050 0.100 0.000 0.958 133 N CB 0.192 38.743 38.487 0.107 0.000 1.208 133 N HN 0.545 nan 8.380 nan 0.000 0.532 134 H N -1.049 118.062 119.070 0.067 0.000 2.289 134 H HA -0.226 4.155 4.556 -0.292 0.000 0.296 134 H C 1.879 177.287 175.328 0.133 0.000 1.091 134 H CA 2.571 58.665 56.048 0.077 0.000 1.274 134 H CB -0.530 29.271 29.762 0.065 0.000 1.364 134 H HN 0.808 nan 8.280 nan 0.000 0.490 135 H N -0.388 118.643 119.070 -0.064 0.000 2.319 135 H HA -0.158 4.222 4.556 -0.293 0.000 0.299 135 H C 2.178 177.465 175.328 -0.068 0.000 1.092 135 H CA 1.469 57.463 56.048 -0.090 0.000 1.302 135 H CB 0.173 29.936 29.762 0.003 0.000 1.373 135 H HN 0.517 nan 8.280 nan 0.000 0.497 136 Q N 0.093 119.855 119.800 -0.064 0.000 2.124 136 Q HA -0.161 4.004 4.340 -0.292 0.000 0.202 136 Q C 2.542 178.494 176.000 -0.079 0.000 0.977 136 Q CA 1.274 57.008 55.803 -0.115 0.000 0.850 136 Q CB -0.037 28.679 28.738 -0.037 0.000 0.901 136 Q HN 0.403 nan 8.270 nan 0.000 0.429 137 R N 0.631 121.084 120.500 -0.079 0.000 2.073 137 R HA -0.136 4.029 4.340 -0.292 0.000 0.234 137 R C 2.065 178.279 176.300 -0.143 0.000 1.134 137 R CA 1.376 57.412 56.100 -0.106 0.000 0.952 137 R CB -0.132 30.121 30.300 -0.080 0.000 0.850 137 R HN 0.245 nan 8.270 nan 0.000 0.433 138 I N -0.327 120.152 120.570 -0.152 0.000 2.252 138 I HA -0.122 3.872 4.170 -0.292 0.000 0.245 138 I C 2.423 178.551 176.117 0.018 0.000 1.102 138 I CA 1.244 62.497 61.300 -0.077 0.000 1.385 138 I CB -0.602 37.400 38.000 0.004 0.000 1.064 138 I HN 0.396 nan 8.210 nan 0.000 0.414 139 G N 1.203 110.062 108.800 0.098 0.000 2.462 139 G HA2 -0.257 3.527 3.960 -0.292 0.000 0.220 139 G HA3 -0.257 3.527 3.960 -0.292 0.000 0.220 139 G C 1.644 176.563 174.900 0.033 0.000 1.121 139 G CA 0.714 45.909 45.100 0.159 0.000 0.758 139 G HN 0.276 nan 8.290 nan 0.000 0.559 140 L N 0.413 121.595 121.223 -0.067 0.000 2.084 140 L HA 0.266 4.430 4.340 -0.292 0.000 0.202 140 L C 2.616 179.389 176.870 -0.161 0.000 1.074 140 L CA 2.258 57.035 54.840 -0.105 0.000 0.757 140 L CB -0.624 41.349 42.059 -0.145 0.000 0.918 140 L HN 0.187 nan 8.230 nan 0.000 0.444 141 K N -1.251 118.965 120.400 -0.306 0.000 2.089 141 K HA -0.263 3.882 4.320 -0.292 0.000 0.210 141 K C 1.666 177.840 176.600 -0.710 0.000 1.048 141 K CA 2.418 58.377 56.287 -0.545 0.000 0.926 141 K CB -0.312 31.721 32.500 -0.779 0.000 0.714 141 K HN 0.459 nan 8.250 nan 0.000 0.448 142 Y N -1.004 119.023 120.300 -0.456 0.000 2.449 142 Y HA 0.074 4.450 4.550 -0.291 0.000 0.254 142 Y C 1.462 176.924 175.900 -0.731 0.000 1.140 142 Y CA -0.381 57.246 58.100 -0.789 0.000 1.272 142 Y CB -0.321 37.240 38.460 -1.497 0.000 1.114 142 Y HN 0.088 nan 8.280 nan 0.000 0.525 143 F N 1.214 120.914 119.950 -0.416 0.000 2.101 143 F HA -0.349 4.002 4.527 -0.292 0.000 0.298 143 F C 2.109 177.868 175.800 -0.069 0.000 1.076 143 F CA 2.003 59.899 58.000 -0.174 0.000 1.248 143 F CB -0.647 38.278 39.000 -0.125 0.000 0.999 143 F HN 0.064 nan 8.300 nan 0.000 0.488 144 G N -0.263 108.388 108.800 -0.249 0.000 2.453 144 G HA2 -0.280 3.504 3.960 -0.292 0.000 0.215 144 G HA3 -0.280 3.504 3.960 -0.292 0.000 0.215 144 G C 1.362 176.146 174.900 -0.193 0.000 1.201 144 G CA 0.985 45.921 45.100 -0.274 0.000 0.784 144 G HN 0.396 nan 8.290 nan 0.000 0.545 145 D N 0.571 120.925 120.400 -0.077 0.000 2.104 145 D HA -0.087 4.377 4.640 -0.292 0.000 0.194 145 D C 2.120 178.541 176.300 0.200 0.000 0.994 145 D CA 0.561 54.603 54.000 0.071 0.000 0.830 145 D CB -0.435 40.457 40.800 0.153 0.000 0.959 145 D HN 0.216 nan 8.370 nan 0.000 0.452 146 F N 1.258 121.185 119.950 -0.038 0.000 2.605 146 F HA -0.063 4.290 4.527 -0.289 0.000 0.296 146 F C 2.072 177.804 175.800 -0.114 0.000 1.146 146 F CA 0.439 58.407 58.000 -0.054 0.000 1.478 146 F CB -0.482 38.514 39.000 -0.007 0.000 1.107 146 F HN 0.016 nan 8.300 nan 0.000 0.600 147 E N 0.042 120.239 120.200 -0.005 0.000 2.415 147 E HA 0.018 4.193 4.350 -0.292 0.000 0.197 147 E C 0.541 177.127 176.600 -0.025 0.000 1.007 147 E CA 0.176 56.526 56.400 -0.083 0.000 0.890 147 E CB 0.258 29.821 29.700 -0.229 0.000 0.891 147 E HN 0.310 nan 8.360 nan 0.000 0.496 148 K N 1.651 122.056 120.400 0.010 0.000 2.234 148 K HA 0.264 4.409 4.320 -0.292 0.000 0.282 148 K C 0.218 176.836 176.600 0.029 0.000 1.039 148 K CA -0.231 56.070 56.287 0.023 0.000 0.928 148 K CB 1.346 33.869 32.500 0.039 0.000 1.039 148 K HN -0.145 nan 8.250 nan 0.000 0.470 149 R N 2.326 122.839 120.500 0.021 0.000 2.539 149 R HA 0.275 4.439 4.340 -0.292 0.000 0.275 149 R C 0.145 176.460 176.300 0.025 0.000 1.077 149 R CA -0.367 55.742 56.100 0.016 0.000 1.097 149 R CB 0.499 30.808 30.300 0.015 0.000 1.018 149 R HN 0.476 nan 8.270 nan 0.000 0.483 150 I N 4.613 125.192 120.570 0.015 0.000 2.342 150 I HA 0.233 4.228 4.170 -0.292 0.000 0.291 150 I C -1.809 174.324 176.117 0.028 0.000 1.010 150 I CA -2.309 59.002 61.300 0.019 0.000 1.308 150 I CB 1.300 39.292 38.000 -0.012 0.000 1.400 150 I HN 0.297 nan 8.210 nan 0.000 0.488 151 P HA 0.137 nan 4.420 nan 0.000 0.276 151 P C 0.300 177.633 177.300 0.054 0.000 1.244 151 P CA -0.514 62.616 63.100 0.050 0.000 0.801 151 P CB 1.221 32.955 31.700 0.058 0.000 1.006 152 R N 1.656 122.204 120.500 0.079 0.000 2.103 152 R HA -0.195 3.970 4.340 -0.292 0.000 0.242 152 R C 1.847 178.204 176.300 0.096 0.000 1.142 152 R CA 1.789 57.966 56.100 0.128 0.000 0.960 152 R CB -0.495 29.891 30.300 0.143 0.000 0.858 152 R HN 0.368 nan 8.270 nan 0.000 0.439 153 E N 0.842 121.082 120.200 0.068 0.000 2.070 153 E HA -0.243 3.931 4.350 -0.292 0.000 0.197 153 E C 1.904 178.511 176.600 0.011 0.000 1.004 153 E CA 1.800 58.229 56.400 0.048 0.000 0.805 153 E CB -0.205 29.526 29.700 0.051 0.000 0.744 153 E HN 0.609 nan 8.360 nan 0.000 0.451 154 E N -0.241 119.960 120.200 0.000 0.000 2.150 154 E HA -0.088 4.086 4.350 -0.292 0.000 0.193 154 E C 2.139 178.676 176.600 -0.106 0.000 0.985 154 E CA 0.530 56.891 56.400 -0.064 0.000 0.814 154 E CB -0.017 29.661 29.700 -0.036 0.000 0.752 154 E HN 0.194 nan 8.360 nan 0.000 0.466 155 M N 0.334 119.871 119.600 -0.105 0.000 2.117 155 M HA -0.141 4.164 4.480 -0.292 0.000 0.262 155 M C 2.352 178.453 176.300 -0.331 0.000 1.065 155 M CA 1.254 56.397 55.300 -0.262 0.000 1.114 155 M CB -0.618 31.800 32.600 -0.304 0.000 1.361 155 M HN 0.182 nan 8.290 nan 0.000 0.408 156 L N -0.204 120.937 121.223 -0.137 0.000 2.017 156 L HA -0.254 3.911 4.340 -0.292 0.000 0.208 156 L C 2.530 179.341 176.870 -0.097 0.000 1.073 156 L CA 1.387 56.195 54.840 -0.054 0.000 0.745 156 L CB -0.827 41.268 42.059 0.059 0.000 0.894 156 L HN 0.374 nan 8.230 nan 0.000 0.432 157 Q N -0.518 119.222 119.800 -0.101 0.000 2.170 157 Q HA -0.199 3.965 4.340 -0.292 0.000 0.203 157 Q C 2.228 178.126 176.000 -0.170 0.000 0.976 157 Q CA 1.429 57.160 55.803 -0.121 0.000 0.858 157 Q CB -0.202 28.458 28.738 -0.130 0.000 0.907 157 Q HN 0.563 nan 8.270 nan 0.000 0.433 158 M N -0.002 119.494 119.600 -0.173 0.000 2.254 158 M HA -0.163 4.141 4.480 -0.292 0.000 0.265 158 M C 2.246 178.392 176.300 -0.257 0.000 1.066 158 M CA 1.191 56.381 55.300 -0.183 0.000 1.123 158 M CB -0.077 32.495 32.600 -0.047 0.000 1.388 158 M HN 0.212 nan 8.290 nan 0.000 0.425 159 Q N 0.978 120.641 119.800 -0.228 0.000 2.050 159 Q HA -0.215 3.950 4.340 -0.292 0.000 0.202 159 Q C 1.237 177.144 176.000 -0.155 0.000 0.980 159 Q CA 2.009 57.703 55.803 -0.181 0.000 0.840 159 Q CB 0.110 28.771 28.738 -0.128 0.000 0.898 159 Q HN 0.399 nan 8.270 nan 0.000 0.424 160 D N 0.256 120.568 120.400 -0.146 0.000 2.103 160 D HA -0.199 4.266 4.640 -0.292 0.000 0.190 160 D C 1.788 177.971 176.300 -0.195 0.000 0.997 160 D CA 1.607 55.527 54.000 -0.134 0.000 0.833 160 D CB -0.218 40.514 40.800 -0.114 0.000 0.961 160 D HN 0.314 nan 8.370 nan 0.000 0.447 161 I N 0.193 120.582 120.570 -0.301 0.000 2.163 161 I HA -0.269 3.726 4.170 -0.292 0.000 0.243 161 I C 2.337 178.204 176.117 -0.416 0.000 1.085 161 I CA 0.755 61.798 61.300 -0.427 0.000 1.347 161 I CB -0.363 37.182 38.000 -0.758 0.000 1.044 161 I HN -0.051 nan 8.210 nan 0.000 0.408 162 V N 1.223 120.887 119.914 -0.417 0.000 2.255 162 V HA -0.281 3.664 4.120 -0.292 0.000 0.247 162 V C 2.378 178.362 176.094 -0.183 0.000 1.051 162 V CA 1.868 64.002 62.300 -0.277 0.000 1.018 162 V CB -0.668 31.048 31.823 -0.179 0.000 0.641 162 V HN 0.356 nan 8.190 nan 0.000 0.445 163 L N 0.072 121.211 121.223 -0.139 0.000 2.005 163 L HA -0.141 4.023 4.340 -0.292 0.000 0.207 163 L C 2.503 179.322 176.870 -0.085 0.000 1.072 163 L CA 1.662 56.452 54.840 -0.084 0.000 0.744 163 L CB -0.982 41.049 42.059 -0.046 0.000 0.895 163 L HN 0.349 nan 8.230 nan 0.000 0.433 164 N N -0.049 118.590 118.700 -0.102 0.000 2.205 164 N HA -0.169 4.395 4.740 -0.292 0.000 0.186 164 N C 1.777 177.232 175.510 -0.092 0.000 1.015 164 N CA 1.122 54.120 53.050 -0.087 0.000 0.862 164 N CB -0.131 38.300 38.487 -0.094 0.000 0.986 164 N HN 0.381 nan 8.380 nan 0.000 0.429 165 E N 0.460 120.582 120.200 -0.130 0.000 2.112 165 E HA 0.011 4.186 4.350 -0.292 0.000 0.190 165 E C 2.224 178.754 176.600 -0.117 0.000 0.979 165 E CA 0.204 56.529 56.400 -0.125 0.000 0.814 165 E CB -0.393 29.212 29.700 -0.158 0.000 0.762 165 E HN 0.076 nan 8.360 nan 0.000 0.460 166 V N 2.048 121.874 119.914 -0.146 0.000 2.287 166 V HA -0.269 3.676 4.120 -0.292 0.000 0.248 166 V C 2.575 178.646 176.094 -0.037 0.000 1.053 166 V CA 1.976 64.160 62.300 -0.194 0.000 1.027 166 V CB -0.415 31.277 31.823 -0.218 0.000 0.646 166 V HN 0.233 nan 8.190 nan 0.000 0.447 167 K N 0.085 120.487 120.400 0.004 0.000 2.063 167 K HA -0.225 3.919 4.320 -0.292 0.000 0.208 167 K C 2.165 178.799 176.600 0.057 0.000 1.048 167 K CA 1.606 57.927 56.287 0.057 0.000 0.928 167 K CB -0.126 32.387 32.500 0.021 0.000 0.713 167 K HN 0.422 nan 8.250 nan 0.000 0.442 168 K N 0.139 120.547 120.400 0.013 0.000 2.280 168 K HA -0.085 4.059 4.320 -0.292 0.000 0.202 168 K C 1.900 178.518 176.600 0.030 0.000 1.047 168 K CA 1.081 57.373 56.287 0.008 0.000 0.942 168 K CB 0.142 32.628 32.500 -0.023 0.000 0.739 168 K HN 0.033 nan 8.250 nan 0.000 0.457 169 V N 0.506 120.454 119.914 0.056 0.000 2.379 169 V HA -0.068 3.877 4.120 -0.292 0.000 0.243 169 V C 0.631 176.834 176.094 0.180 0.000 1.035 169 V CA 1.010 63.370 62.300 0.100 0.000 1.035 169 V CB -0.098 31.787 31.823 0.102 0.000 0.673 169 V HN 0.310 nan 8.190 nan 0.000 0.457 170 D N -1.970 118.606 120.400 0.293 0.000 2.878 170 D HA 0.199 4.663 4.640 -0.292 0.000 0.211 170 D C 0.386 176.832 176.300 0.243 0.000 1.271 170 D CA -0.029 54.111 54.000 0.233 0.000 0.845 170 D CB 2.149 43.043 40.800 0.158 0.000 1.679 170 D HN -0.035 nan 8.370 nan 0.000 0.536 171 S N 1.927 117.694 115.700 0.110 0.000 2.428 171 S HA -0.073 4.221 4.470 -0.292 0.000 0.230 171 S C 1.318 175.946 174.600 0.046 0.000 1.014 171 S CA 0.609 58.854 58.200 0.075 0.000 0.957 171 S CB 0.110 63.327 63.200 0.029 0.000 0.784 171 S HN 0.540 nan 8.310 nan 0.000 0.499 172 E N -0.034 120.148 120.200 -0.030 0.000 2.516 172 E HA -0.002 4.173 4.350 -0.292 0.000 0.199 172 E C -0.540 175.985 176.600 -0.126 0.000 1.069 172 E CA 0.172 56.475 56.400 -0.162 0.000 0.876 172 E CB 0.020 29.498 29.700 -0.371 0.000 0.843 172 E HN 0.497 nan 8.360 nan 0.000 0.530 173 Y N 0.482 120.816 120.300 0.058 0.000 2.326 173 Y HA 0.195 4.569 4.550 -0.294 0.000 0.333 173 Y C 0.523 176.454 175.900 0.052 0.000 1.240 173 Y CA 0.063 58.241 58.100 0.129 0.000 1.365 173 Y CB 0.613 39.161 38.460 0.147 0.000 1.289 173 Y HN -0.147 nan 8.280 nan 0.000 0.548 174 I N 2.480 123.216 120.570 0.277 0.000 2.512 174 I HA 0.521 4.515 4.170 -0.292 0.000 0.287 174 I C -0.898 175.318 176.117 0.165 0.000 1.069 174 I CA -0.930 60.463 61.300 0.156 0.000 1.056 174 I CB 1.664 39.714 38.000 0.083 0.000 1.229 174 I HN 0.585 nan 8.210 nan 0.000 0.429 175 A N 4.085 126.976 122.820 0.118 0.000 2.318 175 A HA 0.844 4.989 4.320 -0.292 0.000 0.317 175 A C -0.413 177.248 177.584 0.128 0.000 1.159 175 A CA -0.454 51.645 52.037 0.103 0.000 0.799 175 A CB 1.071 20.091 19.000 0.033 0.000 1.194 175 A HN 0.617 nan 8.150 nan 0.000 0.479 176 T N 2.134 116.789 114.554 0.168 0.000 2.815 176 T HA 0.371 4.546 4.350 -0.292 0.000 0.289 176 T C -0.313 174.509 174.700 0.203 0.000 1.000 176 T CA -0.359 61.858 62.100 0.195 0.000 0.958 176 T CB 1.173 70.186 68.868 0.242 0.000 0.944 176 T HN 0.395 nan 8.240 nan 0.000 0.442 177 V N 4.064 124.099 119.914 0.201 0.000 2.341 177 V HA 0.059 4.003 4.120 -0.292 0.000 0.248 177 V C 1.090 177.345 176.094 0.270 0.000 1.107 177 V CA -0.301 62.116 62.300 0.195 0.000 1.069 177 V CB -1.593 30.296 31.823 0.110 0.000 1.177 177 V HN 1.082 nan 8.190 nan 0.000 0.492 178 C N 3.396 122.803 119.300 0.179 0.000 2.388 178 C HA 0.741 5.025 4.460 -0.292 0.000 0.121 178 C C 1.885 176.873 174.990 -0.003 0.000 2.876 178 C CA 0.503 59.581 59.018 0.100 0.000 1.770 178 C CB -1.079 26.737 27.740 0.126 0.000 2.242 178 C HN 1.109 nan 8.230 nan 0.000 0.232 179 G N 0.648 109.342 108.800 -0.176 0.000 2.578 179 G HA2 -0.305 3.479 3.960 -0.292 0.000 0.275 179 G HA3 -0.305 3.479 3.960 -0.292 0.000 0.275 179 G C 0.934 175.794 174.900 -0.068 0.000 1.271 179 G CA 1.257 46.240 45.100 -0.195 0.000 0.941 179 G HN 1.561 nan 8.290 nan 0.000 0.564 180 S N -0.858 114.814 115.700 -0.047 0.000 2.500 180 S HA 0.012 4.307 4.470 -0.292 0.000 0.239 180 S C 1.975 176.606 174.600 0.052 0.000 0.989 180 S CA 1.940 60.133 58.200 -0.012 0.000 0.951 180 S CB -0.179 63.015 63.200 -0.009 0.000 0.759 180 S HN 1.106 nan 8.310 nan 0.000 0.523 181 F N 2.844 122.748 119.950 -0.077 0.000 2.074 181 F HA 0.185 4.540 4.527 -0.286 0.000 0.293 181 F C 2.589 178.363 175.800 -0.042 0.000 1.116 181 F CA 1.177 59.146 58.000 -0.052 0.000 1.212 181 F CB -0.606 38.367 39.000 -0.045 0.000 0.998 181 F HN 0.111 nan 8.300 nan 0.000 0.471 182 R N 0.292 120.763 120.500 -0.048 0.000 2.200 182 R HA -0.096 4.069 4.340 -0.292 0.000 0.234 182 R C 1.779 177.987 176.300 -0.153 0.000 1.127 182 R CA 1.089 57.108 56.100 -0.134 0.000 0.989 182 R CB -0.131 30.165 30.300 -0.007 0.000 0.869 182 R HN 0.284 nan 8.270 nan 0.000 0.459 183 R N -0.744 119.680 120.500 -0.127 0.000 2.320 183 R HA 0.112 4.277 4.340 -0.292 0.000 0.211 183 R C 0.611 176.830 176.300 -0.136 0.000 0.931 183 R CA 0.540 56.563 56.100 -0.129 0.000 1.071 183 R CB 0.565 30.798 30.300 -0.112 0.000 1.025 183 R HN 0.352 nan 8.270 nan 0.000 0.495 184 G N 1.373 110.063 108.800 -0.183 0.000 2.246 184 G HA2 -0.321 3.463 3.960 -0.292 0.000 0.273 184 G HA3 -0.321 3.463 3.960 -0.292 0.000 0.273 184 G C 0.115 174.956 174.900 -0.099 0.000 1.055 184 G CA 0.230 45.226 45.100 -0.174 0.000 0.851 184 G HN 0.495 nan 8.290 nan 0.000 0.500 185 A N -0.329 122.456 122.820 -0.059 0.000 2.363 185 A HA 0.656 4.801 4.320 -0.292 0.000 0.270 185 A C 1.220 178.816 177.584 0.019 0.000 1.121 185 A CA 0.003 52.031 52.037 -0.014 0.000 0.800 185 A CB 0.418 19.420 19.000 0.003 0.000 1.052 185 A HN 0.265 nan 8.150 nan 0.000 0.493 186 E N 0.751 120.960 120.200 0.014 0.000 2.516 186 E HA -0.004 4.170 4.350 -0.292 0.000 0.199 186 E C 0.000 176.628 176.600 0.046 0.000 1.069 186 E CA 1.023 57.441 56.400 0.030 0.000 0.876 186 E CB -0.247 29.463 29.700 0.016 0.000 0.843 186 E HN 0.706 nan 8.360 nan 0.000 0.530 187 S N -1.287 114.441 115.700 0.046 0.000 2.563 187 S HA 0.522 4.816 4.470 -0.292 0.000 0.279 187 S C -0.509 174.114 174.600 0.038 0.000 1.155 187 S CA -0.919 57.307 58.200 0.043 0.000 0.928 187 S CB 1.889 65.106 63.200 0.028 0.000 1.107 187 S HN -0.130 nan 8.310 nan 0.000 0.462 188 S N 1.166 116.885 115.700 0.032 0.000 2.568 188 S HA 0.740 5.034 4.470 -0.292 0.000 0.302 188 S C 1.297 175.886 174.600 -0.017 0.000 1.082 188 S CA -0.451 57.756 58.200 0.011 0.000 1.009 188 S CB 1.593 64.802 63.200 0.016 0.000 1.069 188 S HN 1.039 nan 8.310 nan 0.000 0.500 189 G N 1.153 109.931 108.800 -0.036 0.000 2.404 189 G HA2 0.043 3.827 3.960 -0.292 0.000 0.214 189 G HA3 0.043 3.827 3.960 -0.292 0.000 0.214 189 G C 0.199 175.046 174.900 -0.088 0.000 1.189 189 G CA 0.980 46.049 45.100 -0.052 0.000 0.789 189 G HN 0.764 nan 8.290 nan 0.000 0.533 190 D N -1.829 118.506 120.400 -0.108 0.000 2.904 190 D HA 0.452 4.916 4.640 -0.292 0.000 0.290 190 D C -0.494 175.730 176.300 -0.126 0.000 1.180 190 D CA -1.073 52.842 54.000 -0.141 0.000 1.065 190 D CB 0.793 41.488 40.800 -0.176 0.000 1.386 190 D HN 0.086 nan 8.370 nan 0.000 0.599 191 M N 0.835 120.361 119.600 -0.123 0.000 2.046 191 M HA 0.332 4.637 4.480 -0.292 0.000 0.309 191 M C -1.837 174.412 176.300 -0.084 0.000 0.935 191 M CA -0.488 54.748 55.300 -0.106 0.000 0.915 191 M CB 1.080 33.638 32.600 -0.071 0.000 1.474 191 M HN 0.131 nan 8.290 nan 0.000 0.415 192 D N 4.404 124.710 120.400 -0.156 0.000 2.249 192 D HA 0.338 4.803 4.640 -0.292 0.000 0.246 192 D C -0.869 175.476 176.300 0.075 0.000 1.114 192 D CA -0.083 53.771 54.000 -0.242 0.000 0.854 192 D CB 2.300 42.587 40.800 -0.856 0.000 1.132 192 D HN 0.356 nan 8.370 nan 0.000 0.461 193 V N 3.986 124.143 119.914 0.405 0.000 2.380 193 V HA 0.090 4.034 4.120 -0.292 0.000 0.286 193 V C -0.188 176.130 176.094 0.373 0.000 1.015 193 V CA -0.806 61.697 62.300 0.339 0.000 0.834 193 V CB 1.639 33.563 31.823 0.168 0.000 1.009 193 V HN 0.348 nan 8.190 nan 0.000 0.428 194 L N 5.838 127.252 121.223 0.317 0.000 2.371 194 L HA 0.649 4.814 4.340 -0.292 0.000 0.272 194 L C -0.688 176.248 176.870 0.109 0.000 1.124 194 L CA 0.093 54.979 54.840 0.076 0.000 0.816 194 L CB 1.255 43.349 42.059 0.059 0.000 1.129 194 L HN 0.604 nan 8.230 nan 0.000 0.448 195 L N 4.083 125.360 121.223 0.091 0.000 2.408 195 L HA 0.807 4.972 4.340 -0.292 0.000 0.268 195 L C -0.625 176.378 176.870 0.223 0.000 0.986 195 L CA 0.120 55.051 54.840 0.152 0.000 0.820 195 L CB 2.258 44.381 42.059 0.106 0.000 1.303 195 L HN 0.876 nan 8.230 nan 0.000 0.411 196 T N 0.001 114.723 114.554 0.281 0.000 2.903 196 T HA 0.620 4.795 4.350 -0.292 0.000 0.299 196 T C -1.162 173.743 174.700 0.342 0.000 1.093 196 T CA -0.682 61.587 62.100 0.283 0.000 1.002 196 T CB 1.651 70.642 68.868 0.205 0.000 1.127 196 T HN 0.738 nan 8.240 nan 0.000 0.488 197 H N 0.980 120.133 119.070 0.137 0.000 3.086 197 H HA 0.286 4.666 4.556 -0.293 0.000 0.353 197 H C -2.743 172.584 175.328 -0.001 0.000 1.134 197 H CA -1.517 54.527 56.048 -0.008 0.000 1.248 197 H CB 2.699 32.367 29.762 -0.156 0.000 1.878 197 H HN 0.343 nan 8.280 nan 0.000 0.527 198 P HA -0.100 nan 4.420 nan 0.000 0.218 198 P C 1.131 178.438 177.300 0.011 0.000 1.148 198 P CA 1.265 64.276 63.100 -0.148 0.000 0.822 198 P CB 0.341 31.889 31.700 -0.253 0.000 0.784 199 S N -1.823 113.990 115.700 0.188 0.000 2.507 199 S HA -0.043 4.252 4.470 -0.292 0.000 0.235 199 S C 0.477 175.234 174.600 0.261 0.000 0.988 199 S CA 0.468 58.805 58.200 0.228 0.000 0.944 199 S CB -0.578 62.788 63.200 0.277 0.000 0.762 199 S HN 0.094 nan 8.310 nan 0.000 0.526 200 F N 3.007 123.009 119.950 0.087 0.000 2.434 200 F HA 0.467 4.818 4.527 -0.293 0.000 0.355 200 F C 0.059 175.875 175.800 0.027 0.000 1.115 200 F CA -1.025 57.002 58.000 0.045 0.000 1.010 200 F CB 0.688 39.719 39.000 0.051 0.000 1.234 200 F HN -0.070 nan 8.300 nan 0.000 0.439 201 T N 0.134 114.464 114.554 -0.373 0.000 2.888 201 T HA 0.318 4.493 4.350 -0.292 0.000 0.288 201 T C 0.849 175.269 174.700 -0.467 0.000 1.063 201 T CA -0.138 61.722 62.100 -0.400 0.000 1.010 201 T CB 1.226 69.995 68.868 -0.165 0.000 1.214 201 T HN 0.460 nan 8.240 nan 0.000 0.533 202 S N -0.284 115.219 115.700 -0.329 0.000 2.626 202 S HA -0.063 4.231 4.470 -0.292 0.000 0.245 202 S C 0.693 175.201 174.600 -0.154 0.000 0.973 202 S CA 1.130 59.176 58.200 -0.256 0.000 0.959 202 S CB -0.883 62.215 63.200 -0.170 0.000 0.762 202 S HN 0.948 nan 8.310 nan 0.000 0.539 203 E N -0.478 119.651 120.200 -0.118 0.000 2.614 203 E HA 0.159 4.334 4.350 -0.292 0.000 0.192 203 E C -0.147 176.441 176.600 -0.020 0.000 0.930 203 E CA 0.119 56.486 56.400 -0.054 0.000 1.346 203 E CB -0.308 29.367 29.700 -0.041 0.000 1.252 203 E HN 0.421 nan 8.360 nan 0.000 0.647 204 S N -0.592 115.099 115.700 -0.016 0.000 2.603 204 S HA 0.716 5.010 4.470 -0.292 0.000 0.274 204 S C -0.716 173.942 174.600 0.097 0.000 1.168 204 S CA -0.599 57.619 58.200 0.031 0.000 0.963 204 S CB 1.666 64.875 63.200 0.015 0.000 1.078 204 S HN -0.030 nan 8.310 nan 0.000 0.477 205 T N 3.187 117.827 114.554 0.144 0.000 2.791 205 T HA 0.452 4.627 4.350 -0.292 0.000 0.288 205 T C 0.434 175.203 174.700 0.116 0.000 0.999 205 T CA -0.819 61.415 62.100 0.223 0.000 0.952 205 T CB 1.425 70.431 68.868 0.231 0.000 0.938 205 T HN 0.700 nan 8.240 nan 0.000 0.444 206 K N 1.698 122.164 120.400 0.110 0.000 2.353 206 K HA 0.203 4.348 4.320 -0.292 0.000 0.195 206 K C 0.526 177.149 176.600 0.039 0.000 1.031 206 K CA 0.118 56.443 56.287 0.064 0.000 1.079 206 K CB 0.819 33.355 32.500 0.061 0.000 0.857 206 K HN 0.443 nan 8.250 nan 0.000 0.535 207 Q N 0.233 120.050 119.800 0.027 0.000 2.309 207 Q HA 0.169 4.333 4.340 -0.292 0.000 0.254 207 Q C -2.410 173.560 176.000 -0.050 0.000 0.938 207 Q CA -1.745 54.045 55.803 -0.020 0.000 0.789 207 Q CB 1.898 30.601 28.738 -0.059 0.000 1.313 207 Q HN -0.173 nan 8.270 nan 0.000 0.438 208 P HA -0.133 nan 4.420 nan 0.000 0.215 208 P C -0.381 176.893 177.300 -0.044 0.000 1.157 208 P CA 1.230 64.303 63.100 -0.045 0.000 0.863 208 P CB 0.302 31.992 31.700 -0.017 0.000 0.787 209 K N -0.438 119.953 120.400 -0.015 0.000 2.994 209 K HA 0.203 4.347 4.320 -0.292 0.000 0.231 209 K C 1.209 177.812 176.600 0.005 0.000 1.174 209 K CA -0.211 56.096 56.287 0.032 0.000 1.221 209 K CB -0.439 32.106 32.500 0.074 0.000 1.166 209 K HN 0.129 nan 8.250 nan 0.000 0.453 210 L N 0.261 121.455 121.223 -0.048 0.000 2.012 210 L HA -0.223 3.941 4.340 -0.292 0.000 0.210 210 L C 1.984 178.889 176.870 0.059 0.000 1.073 210 L CA 1.149 55.968 54.840 -0.035 0.000 0.748 210 L CB -0.189 41.810 42.059 -0.101 0.000 0.891 210 L HN 0.350 nan 8.230 nan 0.000 0.431 211 L N -1.400 119.836 121.223 0.022 0.000 2.209 211 L HA -0.130 4.034 4.340 -0.292 0.000 0.207 211 L C 2.497 179.388 176.870 0.035 0.000 1.094 211 L CA 1.494 56.343 54.840 0.016 0.000 0.790 211 L CB -0.728 41.340 42.059 0.014 0.000 0.932 211 L HN 0.210 nan 8.230 nan 0.000 0.447 212 H N -0.170 118.873 119.070 -0.046 0.000 2.387 212 H HA -0.158 4.222 4.556 -0.293 0.000 0.299 212 H C 2.080 177.377 175.328 -0.053 0.000 1.099 212 H CA 2.142 58.166 56.048 -0.040 0.000 1.315 212 H CB 0.054 29.804 29.762 -0.020 0.000 1.380 212 H HN 0.493 nan 8.280 nan 0.000 0.513 213 Q N -0.383 119.361 119.800 -0.093 0.000 2.030 213 Q HA -0.133 4.032 4.340 -0.292 0.000 0.204 213 Q C 2.562 178.472 176.000 -0.149 0.000 0.986 213 Q CA 2.428 58.143 55.803 -0.147 0.000 0.843 213 Q CB -0.136 28.588 28.738 -0.022 0.000 0.904 213 Q HN 0.535 nan 8.270 nan 0.000 0.420 214 V N -2.663 117.146 119.914 -0.174 0.000 2.427 214 V HA -0.142 3.803 4.120 -0.292 0.000 0.248 214 V C 2.111 178.080 176.094 -0.209 0.000 1.051 214 V CA 1.323 63.474 62.300 -0.249 0.000 1.048 214 V CB -0.798 30.799 31.823 -0.377 0.000 0.666 214 V HN 0.108 nan 8.190 nan 0.000 0.456 215 V N 0.812 120.603 119.914 -0.205 0.000 2.270 215 V HA -0.259 3.685 4.120 -0.292 0.000 0.245 215 V C 2.736 178.771 176.094 -0.098 0.000 1.043 215 V CA 2.515 64.665 62.300 -0.250 0.000 1.014 215 V CB -0.776 30.879 31.823 -0.280 0.000 0.645 215 V HN 0.721 nan 8.190 nan 0.000 0.447 216 E N -0.085 120.086 120.200 -0.049 0.000 2.070 216 E HA -0.361 3.813 4.350 -0.292 0.000 0.197 216 E C 2.245 178.815 176.600 -0.051 0.000 1.004 216 E CA 2.023 58.400 56.400 -0.039 0.000 0.805 216 E CB -0.145 29.446 29.700 -0.182 0.000 0.744 216 E HN 0.564 nan 8.360 nan 0.000 0.451 217 Q N 0.682 120.429 119.800 -0.088 0.000 2.030 217 Q HA -0.134 4.031 4.340 -0.292 0.000 0.204 217 Q C 2.193 178.160 176.000 -0.055 0.000 0.986 217 Q CA 1.744 57.500 55.803 -0.079 0.000 0.843 217 Q CB -0.448 28.229 28.738 -0.101 0.000 0.904 217 Q HN 0.442 nan 8.270 nan 0.000 0.420 218 L N 0.038 121.229 121.223 -0.053 0.000 2.261 218 L HA -0.237 3.928 4.340 -0.292 0.000 0.216 218 L C 2.455 179.376 176.870 0.086 0.000 1.114 218 L CA 1.307 56.160 54.840 0.021 0.000 0.777 218 L CB -0.279 41.797 42.059 0.028 0.000 0.910 218 L HN 0.389 nan 8.230 nan 0.000 0.440 219 Q N -0.404 119.428 119.800 0.055 0.000 2.089 219 Q HA -0.181 3.983 4.340 -0.292 0.000 0.195 219 Q C 2.170 178.233 176.000 0.106 0.000 0.963 219 Q CA 0.921 56.788 55.803 0.107 0.000 0.834 219 Q CB 0.006 28.809 28.738 0.108 0.000 0.906 219 Q HN 0.281 nan 8.270 nan 0.000 0.452 220 K N 0.447 120.863 120.400 0.026 0.000 2.218 220 K HA -0.133 4.012 4.320 -0.292 0.000 0.205 220 K C 1.497 177.959 176.600 -0.230 0.000 1.046 220 K CA 0.907 57.164 56.287 -0.050 0.000 0.933 220 K CB 0.050 32.519 32.500 -0.052 0.000 0.728 220 K HN 0.061 nan 8.250 nan 0.000 0.454 221 V N 0.787 120.609 119.914 -0.154 0.000 3.596 221 V HA 0.008 3.952 4.120 -0.292 0.000 0.289 221 V C -0.498 175.532 176.094 -0.106 0.000 1.336 221 V CA 0.480 62.664 62.300 -0.193 0.000 1.137 221 V CB -1.046 30.726 31.823 -0.084 0.000 0.966 221 V HN 0.560 nan 8.190 nan 0.000 0.428 222 H N -2.580 116.538 119.070 0.081 0.000 2.862 222 H HA -0.261 4.120 4.556 -0.293 0.000 0.290 222 H C 0.942 176.330 175.328 0.100 0.000 1.211 222 H CA 0.897 56.992 56.048 0.078 0.000 1.140 222 H CB -1.863 27.935 29.762 0.061 0.000 1.341 222 H HN 0.588 nan 8.280 nan 0.000 0.392 223 F N 0.632 120.616 119.950 0.058 0.000 2.374 223 F HA 0.273 4.624 4.527 -0.294 0.000 0.291 223 F C 1.099 176.905 175.800 0.010 0.000 1.084 223 F CA 0.380 58.380 58.000 -0.000 0.000 1.413 223 F CB 0.627 39.601 39.000 -0.044 0.000 1.099 223 F HN 0.075 nan 8.300 nan 0.000 0.534 224 I N 2.016 122.610 120.570 0.039 0.000 2.282 224 I HA 0.058 4.053 4.170 -0.292 0.000 0.290 224 I C 1.347 177.505 176.117 0.069 0.000 1.090 224 I CA 0.073 61.376 61.300 0.005 0.000 1.231 224 I CB 0.849 38.907 38.000 0.097 0.000 1.434 224 I HN 0.202 nan 8.210 nan 0.000 0.487 225 T N 1.404 115.970 114.554 0.021 0.000 2.770 225 T HA 0.026 4.201 4.350 -0.292 0.000 0.263 225 T C 0.659 175.463 174.700 0.173 0.000 1.039 225 T CA 0.770 62.934 62.100 0.107 0.000 1.142 225 T CB 0.237 69.191 68.868 0.143 0.000 0.868 225 T HN 0.373 nan 8.240 nan 0.000 0.435 226 D N -0.023 120.481 120.400 0.175 0.000 2.523 226 D HA 0.468 4.933 4.640 -0.292 0.000 0.236 226 D C -1.252 175.171 176.300 0.205 0.000 1.094 226 D CA -0.405 53.726 54.000 0.220 0.000 0.942 226 D CB 2.509 43.478 40.800 0.283 0.000 1.447 226 D HN 0.073 nan 8.370 nan 0.000 0.479 227 T N 1.271 115.941 114.554 0.193 0.000 2.892 227 T HA 0.300 4.474 4.350 -0.292 0.000 0.311 227 T C 1.430 176.136 174.700 0.010 0.000 1.033 227 T CA -0.404 61.735 62.100 0.064 0.000 0.991 227 T CB 0.887 69.864 68.868 0.181 0.000 0.981 227 T HN 0.151 nan 8.240 nan 0.000 0.457 228 L N 1.736 122.841 121.223 -0.196 0.000 1.890 228 L HA 0.123 4.288 4.340 -0.292 0.000 0.219 228 L C 1.610 178.360 176.870 -0.200 0.000 1.104 228 L CA 0.493 55.200 54.840 -0.221 0.000 0.792 228 L CB -0.450 41.349 42.059 -0.434 0.000 0.887 228 L HN 0.591 nan 8.230 nan 0.000 0.432 229 S N -0.511 114.994 115.700 -0.325 0.000 2.638 229 S HA 0.518 4.813 4.470 -0.292 0.000 0.298 229 S C -0.550 173.928 174.600 -0.202 0.000 1.111 229 S CA -0.707 57.376 58.200 -0.196 0.000 1.027 229 S CB 2.271 65.375 63.200 -0.160 0.000 1.064 229 S HN 0.307 nan 8.310 nan 0.000 0.525 230 K N 0.797 121.165 120.400 -0.053 0.000 2.670 230 K HA 0.423 4.568 4.320 -0.292 0.000 0.274 230 K C -0.181 176.453 176.600 0.057 0.000 1.068 230 K CA -0.412 55.912 56.287 0.061 0.000 0.967 230 K CB 0.823 33.422 32.500 0.166 0.000 1.297 230 K HN 0.946 nan 8.250 nan 0.000 0.477 231 G N 1.669 110.509 108.800 0.068 0.000 2.702 231 G HA2 0.173 3.958 3.960 -0.292 0.000 0.254 231 G HA3 0.173 3.958 3.960 -0.292 0.000 0.254 231 G C 0.256 175.175 174.900 0.032 0.000 1.380 231 G CA -0.478 44.644 45.100 0.037 0.000 1.042 231 G HN 0.705 nan 8.290 nan 0.000 0.557 232 E N -2.087 118.112 120.200 -0.002 0.000 2.489 232 E HA 0.029 4.204 4.350 -0.292 0.000 0.193 232 E C 1.221 177.779 176.600 -0.071 0.000 1.057 232 E CA 1.150 57.524 56.400 -0.043 0.000 0.866 232 E CB 0.156 29.808 29.700 -0.080 0.000 0.916 232 E HN 0.441 nan 8.360 nan 0.000 0.500 233 T N -2.497 112.052 114.554 -0.010 0.000 3.130 233 T HA 0.215 4.390 4.350 -0.292 0.000 0.288 233 T C 0.076 174.827 174.700 0.085 0.000 0.936 233 T CA -0.550 61.561 62.100 0.019 0.000 0.897 233 T CB 0.410 69.311 68.868 0.055 0.000 1.178 233 T HN 0.007 nan 8.240 nan 0.000 0.543 234 K N 0.103 120.565 120.400 0.104 0.000 2.508 234 K HA 0.667 4.812 4.320 -0.292 0.000 0.260 234 K C -2.351 174.381 176.600 0.220 0.000 0.949 234 K CA -1.140 55.234 56.287 0.146 0.000 0.834 234 K CB 2.515 35.087 32.500 0.119 0.000 1.365 234 K HN 0.161 nan 8.250 nan 0.000 0.437 235 F N 4.013 123.996 119.950 0.055 0.000 2.605 235 F HA 0.456 4.807 4.527 -0.294 0.000 0.320 235 F C -1.723 174.105 175.800 0.047 0.000 1.159 235 F CA -0.612 57.414 58.000 0.044 0.000 0.999 235 F CB 1.563 40.590 39.000 0.044 0.000 1.258 235 F HN 0.343 nan 8.300 nan 0.000 0.464 236 M N 5.725 124.940 119.600 -0.643 0.000 2.311 236 M HA 0.748 5.052 4.480 -0.292 0.000 0.325 236 M C -0.143 175.586 176.300 -0.952 0.000 1.061 236 M CA -0.579 54.415 55.300 -0.511 0.000 0.957 236 M CB 1.776 34.179 32.600 -0.328 0.000 1.646 236 M HN 0.858 nan 8.290 nan 0.000 0.434 237 G N 1.555 110.045 108.800 -0.516 0.000 2.570 237 G HA2 0.671 4.455 3.960 -0.292 0.000 0.310 237 G HA3 0.671 4.455 3.960 -0.292 0.000 0.310 237 G C -2.043 172.838 174.900 -0.033 0.000 1.266 237 G CA -0.468 44.450 45.100 -0.303 0.000 0.825 237 G HN 0.497 nan 8.290 nan 0.000 0.483 238 V N -0.204 119.739 119.914 0.049 0.000 2.789 238 V HA 0.682 4.627 4.120 -0.292 0.000 0.311 238 V C 0.121 176.149 176.094 -0.110 0.000 1.073 238 V CA -0.434 61.849 62.300 -0.030 0.000 0.921 238 V CB 1.049 32.834 31.823 -0.064 0.000 1.009 238 V HN 1.487 nan 8.190 nan 0.000 0.426 239 C N 2.602 121.734 119.300 -0.280 0.000 3.236 239 C HA 0.951 5.236 4.460 -0.292 0.000 0.312 239 C C -0.989 173.612 174.990 -0.647 0.000 1.374 239 C CA -0.627 58.012 59.018 -0.632 0.000 1.455 239 C CB 1.793 28.905 27.740 -1.047 0.000 1.834 239 C HN 1.010 nan 8.230 nan 0.000 0.460 240 Q N 0.919 120.226 119.800 -0.821 0.000 2.364 240 Q HA 0.407 4.572 4.340 -0.292 0.000 0.257 240 Q C -1.774 174.076 176.000 -0.250 0.000 0.956 240 Q CA -0.442 55.069 55.803 -0.487 0.000 0.924 240 Q CB 1.585 29.952 28.738 -0.619 0.000 1.413 240 Q HN 0.925 nan 8.270 nan 0.000 0.418 241 L N 5.747 126.894 121.223 -0.126 0.000 2.540 241 L HA 0.197 4.361 4.340 -0.292 0.000 0.276 241 L C -1.746 175.128 176.870 0.007 0.000 1.212 241 L CA -1.084 53.705 54.840 -0.086 0.000 0.893 241 L CB 0.045 41.759 42.059 -0.574 0.000 1.138 241 L HN 0.475 nan 8.230 nan 0.000 0.491 242 P HA 0.065 nan 4.420 nan 0.000 0.269 242 P C -0.843 176.575 177.300 0.197 0.000 1.215 242 P CA -0.248 62.925 63.100 0.122 0.000 0.780 242 P CB 0.983 32.742 31.700 0.099 0.000 0.898 243 S N 0.758 116.577 115.700 0.198 0.000 2.648 243 S HA 0.371 4.666 4.470 -0.292 0.000 0.305 243 S C 0.421 175.094 174.600 0.122 0.000 1.094 243 S CA -0.850 57.476 58.200 0.211 0.000 0.983 243 S CB 1.875 65.162 63.200 0.144 0.000 1.101 243 S HN 0.315 nan 8.310 nan 0.000 0.514 244 K N 0.994 121.453 120.400 0.098 0.000 2.959 244 K HA 0.252 4.397 4.320 -0.292 0.000 0.336 244 K C -0.081 176.546 176.600 0.044 0.000 0.984 244 K CA -0.350 55.976 56.287 0.064 0.000 1.325 244 K CB 0.019 32.552 32.500 0.055 0.000 1.390 244 K HN 0.524 nan 8.250 nan 0.000 0.615 245 N N 1.121 119.839 118.700 0.031 0.000 2.456 245 N HA 0.031 4.596 4.740 -0.292 0.000 0.288 245 N C -1.094 174.424 175.510 0.014 0.000 1.059 245 N CA -0.219 52.845 53.050 0.023 0.000 0.946 245 N CB 1.233 39.733 38.487 0.021 0.000 1.150 245 N HN 0.409 nan 8.380 nan 0.000 0.479 246 D N -0.066 120.340 120.400 0.011 0.000 2.758 246 D HA -0.193 4.271 4.640 -0.292 0.000 0.191 246 D C -0.465 175.831 176.300 -0.006 0.000 1.036 246 D CA 1.437 55.439 54.000 0.004 0.000 1.030 246 D CB -0.628 40.174 40.800 0.003 0.000 1.109 246 D HN 0.659 nan 8.370 nan 0.000 0.430 247 E N 0.865 121.059 120.200 -0.010 0.000 2.383 247 E HA 0.218 4.393 4.350 -0.292 0.000 0.264 247 E C 0.332 176.904 176.600 -0.047 0.000 1.050 247 E CA -0.078 56.301 56.400 -0.036 0.000 0.896 247 E CB 0.801 30.474 29.700 -0.045 0.000 0.982 247 E HN 0.114 nan 8.360 nan 0.000 0.424 248 K N 2.515 122.871 120.400 -0.074 0.000 2.350 248 K HA 0.063 4.208 4.320 -0.292 0.000 0.279 248 K C 0.015 176.549 176.600 -0.108 0.000 1.027 248 K CA -0.072 56.174 56.287 -0.068 0.000 0.969 248 K CB 0.544 33.004 32.500 -0.067 0.000 0.954 248 K HN 0.404 nan 8.250 nan 0.000 0.474 249 E N 1.642 121.819 120.200 -0.038 0.000 2.459 249 E HA -0.113 4.062 4.350 -0.292 0.000 0.264 249 E C -0.558 176.015 176.600 -0.044 0.000 1.055 249 E CA 0.554 56.953 56.400 -0.002 0.000 0.957 249 E CB 0.260 30.006 29.700 0.077 0.000 0.952 249 E HN 0.304 nan 8.360 nan 0.000 0.448 250 Y N 0.973 121.283 120.300 0.017 0.000 2.336 250 Y HA 0.129 4.504 4.550 -0.292 0.000 0.331 250 Y C -1.810 174.106 175.900 0.028 0.000 1.211 250 Y CA -2.036 56.071 58.100 0.012 0.000 1.346 250 Y CB 0.275 38.728 38.460 -0.011 0.000 1.271 250 Y HN 0.327 nan 8.280 nan 0.000 0.538 251 P HA -0.004 nan 4.420 nan 0.000 0.268 251 P C -0.704 176.710 177.300 0.190 0.000 1.204 251 P CA 0.250 63.473 63.100 0.204 0.000 0.768 251 P CB 0.311 32.108 31.700 0.163 0.000 0.842 252 H N 3.527 122.634 119.070 0.061 0.000 2.897 252 H HA 0.153 4.534 4.556 -0.293 0.000 0.347 252 H C 0.616 175.986 175.328 0.070 0.000 1.068 252 H CA 0.178 56.193 56.048 -0.055 0.000 1.426 252 H CB 0.644 30.188 29.762 -0.364 0.000 1.410 252 H HN 0.215 nan 8.280 nan 0.000 0.597 253 R N 2.389 122.902 120.500 0.023 0.000 2.803 253 R HA 0.345 4.510 4.340 -0.292 0.000 0.276 253 R C 0.099 176.280 176.300 -0.197 0.000 0.978 253 R CA -1.137 54.933 56.100 -0.051 0.000 0.939 253 R CB 1.546 31.788 30.300 -0.098 0.000 1.179 253 R HN 0.518 nan 8.270 nan 0.000 0.472 254 R N 1.629 121.885 120.500 -0.407 0.000 2.389 254 R HA 0.342 4.507 4.340 -0.292 0.000 0.295 254 R C -0.068 176.108 176.300 -0.205 0.000 1.075 254 R CA -0.176 55.657 56.100 -0.445 0.000 1.005 254 R CB 0.369 30.296 30.300 -0.623 0.000 0.987 254 R HN 0.621 nan 8.270 nan 0.000 0.452 255 I N 3.396 123.910 120.570 -0.094 0.000 2.476 255 I HA 0.188 4.183 4.170 -0.292 0.000 0.281 255 I C -0.905 175.302 176.117 0.149 0.000 1.040 255 I CA -0.542 60.777 61.300 0.031 0.000 1.094 255 I CB 1.402 39.455 38.000 0.087 0.000 1.219 255 I HN 0.404 nan 8.210 nan 0.000 0.450 256 D N 8.551 129.028 120.400 0.128 0.000 2.255 256 D HA 0.452 4.916 4.640 -0.292 0.000 0.249 256 D C -0.317 176.212 176.300 0.380 0.000 1.078 256 D CA 0.118 54.267 54.000 0.249 0.000 0.896 256 D CB 2.529 43.464 40.800 0.225 0.000 1.194 256 D HN 0.433 nan 8.370 nan 0.000 0.429 257 I N 2.340 123.159 120.570 0.415 0.000 2.517 257 I HA 0.135 4.129 4.170 -0.292 0.000 0.280 257 I C -0.349 175.885 176.117 0.195 0.000 1.061 257 I CA -0.666 60.811 61.300 0.294 0.000 1.091 257 I CB 1.505 39.607 38.000 0.170 0.000 1.205 257 I HN -0.033 nan 8.210 nan 0.000 0.459 258 R N 5.184 125.703 120.500 0.032 0.000 2.312 258 R HA 0.535 4.700 4.340 -0.292 0.000 0.311 258 R C -1.285 174.987 176.300 -0.047 0.000 1.004 258 R CA -0.531 55.501 56.100 -0.114 0.000 0.902 258 R CB 1.192 31.164 30.300 -0.546 0.000 1.073 258 R HN 0.513 nan 8.270 nan 0.000 0.457 259 L N 6.479 127.737 121.223 0.059 0.000 2.297 259 L HA 0.476 4.641 4.340 -0.292 0.000 0.277 259 L C -1.165 175.851 176.870 0.243 0.000 1.040 259 L CA -0.224 54.703 54.840 0.144 0.000 0.867 259 L CB 0.525 42.663 42.059 0.132 0.000 1.244 259 L HN 0.527 nan 8.230 nan 0.000 0.433 260 I N 5.907 126.602 120.570 0.208 0.000 2.488 260 I HA 0.429 4.424 4.170 -0.292 0.000 0.299 260 I C -2.025 174.187 176.117 0.158 0.000 0.984 260 I CA -2.453 58.971 61.300 0.207 0.000 1.250 260 I CB 1.264 39.346 38.000 0.136 0.000 1.389 260 I HN 0.420 nan 8.210 nan 0.000 0.488 261 P HA 0.059 nan 4.420 nan 0.000 0.267 261 P C 0.560 177.793 177.300 -0.113 0.000 1.205 261 P CA -0.126 62.744 63.100 -0.383 0.000 0.765 261 P CB 0.664 31.989 31.700 -0.624 0.000 0.828 262 K N 4.265 124.620 120.400 -0.074 0.000 2.127 262 K HA -0.250 3.895 4.320 -0.292 0.000 0.212 262 K C 1.214 177.811 176.600 -0.006 0.000 1.050 262 K CA 2.381 58.661 56.287 -0.012 0.000 0.929 262 K CB -0.625 31.853 32.500 -0.037 0.000 0.715 262 K HN 0.537 nan 8.250 nan 0.000 0.457 263 D N -0.941 119.439 120.400 -0.033 0.000 2.347 263 D HA -0.120 4.345 4.640 -0.292 0.000 0.213 263 D C 0.818 177.162 176.300 0.073 0.000 0.985 263 D CA 0.643 54.652 54.000 0.015 0.000 0.879 263 D CB -0.017 40.775 40.800 -0.014 0.000 0.919 263 D HN 0.456 nan 8.370 nan 0.000 0.526 264 Q N -0.730 119.106 119.800 0.059 0.000 2.219 264 Q HA 0.055 4.220 4.340 -0.292 0.000 0.209 264 Q C 1.072 177.169 176.000 0.161 0.000 0.854 264 Q CA -0.473 55.397 55.803 0.111 0.000 0.960 264 Q CB 0.118 28.894 28.738 0.063 0.000 1.116 264 Q HN 0.321 nan 8.270 nan 0.000 0.500 265 Y N 0.554 120.842 120.300 -0.020 0.000 2.062 265 Y HA -0.432 3.944 4.550 -0.291 0.000 0.276 265 Y C 1.377 177.239 175.900 -0.062 0.000 1.189 265 Y CA 2.041 60.087 58.100 -0.091 0.000 1.130 265 Y CB -0.267 38.044 38.460 -0.250 0.000 0.959 265 Y HN 0.113 nan 8.280 nan 0.000 0.499 266 Y N -0.870 119.640 120.300 0.349 0.000 2.193 266 Y HA -0.324 4.043 4.550 -0.304 0.000 0.285 266 Y C 2.897 178.872 175.900 0.126 0.000 1.166 266 Y CA 1.551 59.791 58.100 0.233 0.000 1.181 266 Y CB -1.198 37.431 38.460 0.282 0.000 0.976 266 Y HN 0.292 nan 8.280 nan 0.000 0.520 267 C N -0.897 118.552 119.300 0.248 0.000 2.475 267 C HA 0.009 4.294 4.460 -0.292 0.000 0.279 267 C C 3.006 178.090 174.990 0.158 0.000 1.322 267 C CA 1.021 60.154 59.018 0.191 0.000 1.734 267 C CB -1.388 26.448 27.740 0.161 0.000 2.005 267 C HN 0.741 nan 8.230 nan 0.000 0.495 268 G N 0.530 109.391 108.800 0.102 0.000 2.421 268 G HA2 -0.157 3.628 3.960 -0.292 0.000 0.216 268 G HA3 -0.157 3.628 3.960 -0.292 0.000 0.216 268 G C 1.608 176.553 174.900 0.075 0.000 1.171 268 G CA 1.447 46.610 45.100 0.105 0.000 0.775 268 G HN 0.390 nan 8.290 nan 0.000 0.543 269 V N 0.917 120.740 119.914 -0.152 0.000 2.626 269 V HA -0.090 3.855 4.120 -0.292 0.000 0.252 269 V C 2.623 178.764 176.094 0.079 0.000 1.067 269 V CA 1.363 63.583 62.300 -0.134 0.000 1.081 269 V CB -0.476 31.084 31.823 -0.438 0.000 0.686 269 V HN 0.333 nan 8.190 nan 0.000 0.468 270 L N 0.190 121.509 121.223 0.161 0.000 2.017 270 L HA -0.185 3.980 4.340 -0.292 0.000 0.208 270 L C 2.386 179.421 176.870 0.275 0.000 1.073 270 L CA 2.334 57.331 54.840 0.262 0.000 0.745 270 L CB -0.904 41.327 42.059 0.287 0.000 0.894 270 L HN 0.498 nan 8.230 nan 0.000 0.432 271 Y N -0.807 119.585 120.300 0.153 0.000 2.092 271 Y HA -0.229 4.144 4.550 -0.296 0.000 0.282 271 Y C 2.173 178.220 175.900 0.246 0.000 1.126 271 Y CA 1.615 59.813 58.100 0.164 0.000 1.111 271 Y CB -1.156 37.365 38.460 0.101 0.000 0.987 271 Y HN 0.140 nan 8.280 nan 0.000 0.489 272 F N 1.233 120.822 119.950 -0.602 0.000 2.529 272 F HA -0.120 4.228 4.527 -0.300 0.000 0.297 272 F C 2.009 177.640 175.800 -0.281 0.000 1.114 272 F CA 1.607 59.223 58.000 -0.639 0.000 1.467 272 F CB -0.659 38.152 39.000 -0.316 0.000 1.096 272 F HN 0.186 nan 8.300 nan 0.000 0.586 273 T N -1.234 113.301 114.554 -0.031 0.000 3.039 273 T HA 0.300 4.474 4.350 -0.292 0.000 0.250 273 T C 1.412 176.081 174.700 -0.051 0.000 1.052 273 T CA 0.645 62.724 62.100 -0.035 0.000 1.125 273 T CB -0.557 68.327 68.868 0.026 0.000 0.908 273 T HN 0.433 nan 8.240 nan 0.000 0.473 274 G N 2.034 110.847 108.800 0.021 0.000 2.581 274 G HA2 -0.300 3.485 3.960 -0.292 0.000 0.291 274 G HA3 -0.300 3.485 3.960 -0.292 0.000 0.291 274 G C 0.415 175.341 174.900 0.044 0.000 1.277 274 G CA 0.149 45.305 45.100 0.093 0.000 0.959 274 G HN 1.009 nan 8.290 nan 0.000 0.554 275 S N 0.675 116.409 115.700 0.057 0.000 2.606 275 S HA 0.314 4.609 4.470 -0.292 0.000 0.257 275 S C 1.603 176.306 174.600 0.171 0.000 1.327 275 S CA 0.879 59.132 58.200 0.088 0.000 0.984 275 S CB 0.899 64.137 63.200 0.064 0.000 0.941 275 S HN 1.075 nan 8.310 nan 0.000 0.576 276 D N 0.585 121.051 120.400 0.110 0.000 2.144 276 D HA -0.173 4.292 4.640 -0.292 0.000 0.199 276 D C 1.859 178.227 176.300 0.115 0.000 0.984 276 D CA 0.901 54.973 54.000 0.119 0.000 0.834 276 D CB -0.297 40.558 40.800 0.090 0.000 0.955 276 D HN 0.434 nan 8.370 nan 0.000 0.465 277 I N 0.721 121.355 120.570 0.107 0.000 2.226 277 I HA -0.203 3.791 4.170 -0.292 0.000 0.245 277 I C 2.482 178.680 176.117 0.134 0.000 1.100 277 I CA 0.741 62.095 61.300 0.089 0.000 1.374 277 I CB -1.181 36.867 38.000 0.080 0.000 1.057 277 I HN -0.023 nan 8.210 nan 0.000 0.413 278 F N 2.367 122.351 119.950 0.057 0.000 2.102 278 F HA -0.222 4.177 4.527 -0.212 0.000 0.298 278 F C 2.358 178.226 175.800 0.113 0.000 1.105 278 F CA 1.878 59.934 58.000 0.093 0.000 1.239 278 F CB -0.419 38.626 39.000 0.075 0.000 0.991 278 F HN 0.149 nan 8.300 nan 0.000 0.474 279 N N 0.134 118.912 118.700 0.130 0.000 2.223 279 N HA -0.188 4.376 4.740 -0.292 0.000 0.185 279 N C 1.631 177.114 175.510 -0.044 0.000 1.016 279 N CA 1.228 54.300 53.050 0.036 0.000 0.863 279 N CB -0.155 38.437 38.487 0.175 0.000 0.983 279 N HN 0.404 nan 8.380 nan 0.000 0.429 280 K N 1.089 121.485 120.400 -0.007 0.000 2.031 280 K HA -0.011 4.134 4.320 -0.292 0.000 0.205 280 K C 1.515 178.082 176.600 -0.055 0.000 1.049 280 K CA 0.988 57.263 56.287 -0.019 0.000 0.939 280 K CB -0.108 32.394 32.500 0.004 0.000 0.717 280 K HN 0.237 nan 8.250 nan 0.000 0.438 281 N N 0.484 119.152 118.700 -0.053 0.000 2.309 281 N HA -0.112 4.453 4.740 -0.292 0.000 0.182 281 N C 1.822 177.255 175.510 -0.129 0.000 1.018 281 N CA 0.723 53.757 53.050 -0.026 0.000 0.876 281 N CB 0.045 38.571 38.487 0.065 0.000 0.972 281 N HN 0.152 nan 8.380 nan 0.000 0.434 282 M N 0.827 120.245 119.600 -0.302 0.000 2.115 282 M HA -0.031 4.273 4.480 -0.292 0.000 0.261 282 M C 1.872 177.944 176.300 -0.380 0.000 1.079 282 M CA 1.354 56.322 55.300 -0.552 0.000 1.143 282 M CB 0.141 32.375 32.600 -0.610 0.000 1.332 282 M HN -0.018 nan 8.290 nan 0.000 0.421 283 R N 0.067 120.428 120.500 -0.231 0.000 2.159 283 R HA -0.100 4.065 4.340 -0.292 0.000 0.237 283 R C 2.087 178.307 176.300 -0.133 0.000 1.131 283 R CA 1.204 57.212 56.100 -0.154 0.000 0.982 283 R CB -0.526 29.717 30.300 -0.095 0.000 0.868 283 R HN 0.443 nan 8.270 nan 0.000 0.453 284 A N 0.467 123.214 122.820 -0.122 0.000 1.872 284 A HA -0.201 3.944 4.320 -0.292 0.000 0.214 284 A C 1.938 179.459 177.584 -0.106 0.000 1.187 284 A CA 1.560 53.545 52.037 -0.087 0.000 0.614 284 A CB -0.635 18.335 19.000 -0.050 0.000 0.826 284 A HN 0.376 nan 8.150 nan 0.000 0.442 285 H N 0.042 118.953 119.070 -0.266 0.000 2.387 285 H HA 0.070 4.454 4.556 -0.286 0.000 0.299 285 H C 2.102 177.253 175.328 -0.295 0.000 1.090 285 H CA 1.689 57.539 56.048 -0.330 0.000 1.332 285 H CB -0.213 29.168 29.762 -0.636 0.000 1.386 285 H HN 0.385 nan 8.280 nan 0.000 0.516 286 A N 0.470 123.108 122.820 -0.304 0.000 1.883 286 A HA -0.143 4.002 4.320 -0.292 0.000 0.217 286 A C 2.329 179.839 177.584 -0.124 0.000 1.186 286 A CA 1.617 53.546 52.037 -0.181 0.000 0.624 286 A CB -0.986 17.941 19.000 -0.123 0.000 0.822 286 A HN 0.438 nan 8.150 nan 0.000 0.444 287 L N -0.013 121.127 121.223 -0.138 0.000 2.127 287 L HA -0.170 3.995 4.340 -0.292 0.000 0.211 287 L C 2.268 179.038 176.870 -0.168 0.000 1.089 287 L CA 2.145 56.908 54.840 -0.129 0.000 0.757 287 L CB -0.609 41.388 42.059 -0.103 0.000 0.899 287 L HN 0.525 nan 8.230 nan 0.000 0.434 288 E N -1.324 118.751 120.200 -0.209 0.000 2.112 288 E HA -0.142 4.032 4.350 -0.292 0.000 0.190 288 E C 1.792 178.242 176.600 -0.250 0.000 0.979 288 E CA 0.484 56.757 56.400 -0.212 0.000 0.814 288 E CB 0.093 29.671 29.700 -0.203 0.000 0.762 288 E HN 0.242 nan 8.360 nan 0.000 0.460 289 K N -0.513 119.696 120.400 -0.318 0.000 2.432 289 K HA 0.014 4.159 4.320 -0.292 0.000 0.196 289 K C 0.984 177.376 176.600 -0.347 0.000 1.038 289 K CA 0.838 56.987 56.287 -0.229 0.000 0.986 289 K CB 0.788 33.229 32.500 -0.098 0.000 0.782 289 K HN 0.281 nan 8.250 nan 0.000 0.485 290 G N 0.841 109.392 108.800 -0.416 0.000 2.151 290 G HA2 -0.180 3.604 3.960 -0.292 0.000 0.156 290 G HA3 -0.180 3.604 3.960 -0.292 0.000 0.156 290 G C -0.289 174.057 174.900 -0.924 0.000 1.017 290 G CA -0.560 44.163 45.100 -0.629 0.000 0.686 290 G HN 0.157 nan 8.290 nan 0.000 0.503 291 F N -0.766 119.105 119.950 -0.132 0.000 2.613 291 F HA 0.782 5.138 4.527 -0.284 0.000 0.314 291 F C 0.240 175.960 175.800 -0.132 0.000 1.075 291 F CA -0.715 57.207 58.000 -0.129 0.000 0.945 291 F CB 2.405 41.320 39.000 -0.141 0.000 1.310 291 F HN 0.037 nan 8.300 nan 0.000 0.467 292 T N 3.076 117.681 114.554 0.085 0.000 2.833 292 T HA 0.630 4.805 4.350 -0.292 0.000 0.297 292 T C -0.994 173.699 174.700 -0.011 0.000 1.015 292 T CA -0.328 61.775 62.100 0.003 0.000 0.963 292 T CB 0.024 68.881 68.868 -0.018 0.000 0.955 292 T HN 0.458 nan 8.240 nan 0.000 0.449 293 I N 6.340 126.885 120.570 -0.041 0.000 2.312 293 I HA 0.395 4.389 4.170 -0.292 0.000 0.290 293 I C 0.143 176.219 176.117 -0.068 0.000 1.008 293 I CA -0.902 60.365 61.300 -0.056 0.000 1.226 293 I CB 1.025 38.978 38.000 -0.079 0.000 1.371 293 I HN 0.673 nan 8.210 nan 0.000 0.468 294 N N 5.304 123.959 118.700 -0.076 0.000 2.815 294 N HA 0.174 4.739 4.740 -0.292 0.000 0.315 294 N C 0.519 175.924 175.510 -0.175 0.000 1.320 294 N CA -0.852 52.101 53.050 -0.161 0.000 0.846 294 N CB 0.377 38.740 38.487 -0.206 0.000 1.344 294 N HN 0.491 nan 8.380 nan 0.000 0.593 295 E N -0.994 118.970 120.200 -0.392 0.000 2.516 295 E HA -0.143 4.032 4.350 -0.292 0.000 0.199 295 E C -0.054 176.500 176.600 -0.077 0.000 1.069 295 E CA 0.972 57.188 56.400 -0.307 0.000 0.876 295 E CB -0.349 28.912 29.700 -0.732 0.000 0.843 295 E HN 0.627 nan 8.360 nan 0.000 0.530 296 Y N 1.482 121.756 120.300 -0.044 0.000 2.351 296 Y HA 0.160 4.535 4.550 -0.292 0.000 0.291 296 Y C 1.705 177.605 175.900 -0.000 0.000 1.153 296 Y CA 0.775 58.863 58.100 -0.019 0.000 1.193 296 Y CB -0.256 38.187 38.460 -0.029 0.000 1.187 296 Y HN 0.176 nan 8.280 nan 0.000 0.524 297 T N -2.299 112.349 114.554 0.156 0.000 2.671 297 T HA 0.560 4.735 4.350 -0.292 0.000 0.300 297 T C -1.312 173.394 174.700 0.010 0.000 1.238 297 T CA -0.768 61.377 62.100 0.075 0.000 1.020 297 T CB 1.528 70.431 68.868 0.058 0.000 1.503 297 T HN 0.049 nan 8.240 nan 0.000 0.497 298 I N 0.287 120.826 120.570 -0.051 0.000 2.466 298 I HA 0.698 4.693 4.170 -0.292 0.000 0.289 298 I C -0.982 175.064 176.117 -0.118 0.000 1.026 298 I CA -0.911 60.317 61.300 -0.119 0.000 1.078 298 I CB 1.355 39.200 38.000 -0.259 0.000 1.249 298 I HN 0.686 nan 8.210 nan 0.000 0.429 299 R N 7.469 127.955 120.500 -0.022 0.000 2.854 299 R HA 0.615 4.780 4.340 -0.292 0.000 0.271 299 R C -2.736 173.645 176.300 0.134 0.000 0.994 299 R CA -1.745 54.370 56.100 0.025 0.000 0.945 299 R CB 1.993 32.300 30.300 0.011 0.000 1.194 299 R HN 0.386 nan 8.270 nan 0.000 0.476 300 P HA 0.149 nan 4.420 nan 0.000 0.281 300 P C -0.405 176.849 177.300 -0.078 0.000 1.249 300 P CA -0.298 62.812 63.100 0.017 0.000 0.810 300 P CB 0.914 32.626 31.700 0.020 0.000 1.008 301 L N 1.976 123.088 121.223 -0.184 0.000 2.796 301 L HA 0.224 4.389 4.340 -0.292 0.000 0.235 301 L C 1.725 178.525 176.870 -0.118 0.000 1.344 301 L CA -0.239 54.518 54.840 -0.138 0.000 1.245 301 L CB -1.023 40.937 42.059 -0.166 0.000 1.556 301 L HN 0.672 nan 8.230 nan 0.000 0.423 302 G N 1.060 109.809 108.800 -0.085 0.000 2.561 302 G HA2 -0.362 3.422 3.960 -0.292 0.000 0.451 302 G HA3 -0.362 3.422 3.960 -0.292 0.000 0.451 302 G C 0.914 175.770 174.900 -0.073 0.000 1.381 302 G CA 0.986 46.047 45.100 -0.064 0.000 0.942 302 G HN 0.436 nan 8.290 nan 0.000 0.518 303 V N -3.767 116.114 119.914 -0.055 0.000 3.612 303 V HA 0.393 4.338 4.120 -0.292 0.000 0.268 303 V C 1.974 178.039 176.094 -0.048 0.000 1.365 303 V CA 1.696 63.965 62.300 -0.053 0.000 1.044 303 V CB 0.323 32.123 31.823 -0.039 0.000 0.820 303 V HN 1.441 nan 8.190 nan 0.000 0.444 304 T N -2.864 111.664 114.554 -0.044 0.000 3.134 304 T HA 0.562 4.736 4.350 -0.292 0.000 0.260 304 T C 1.574 176.248 174.700 -0.043 0.000 1.027 304 T CA 0.826 62.904 62.100 -0.038 0.000 0.913 304 T CB 0.410 69.261 68.868 -0.029 0.000 1.046 304 T HN 1.411 nan 8.240 nan 0.000 0.553 305 G N 1.084 109.852 108.800 -0.055 0.000 2.268 305 G HA2 -0.272 3.513 3.960 -0.292 0.000 0.240 305 G HA3 -0.272 3.513 3.960 -0.292 0.000 0.240 305 G C 0.112 174.980 174.900 -0.053 0.000 1.010 305 G CA -0.168 44.897 45.100 -0.059 0.000 0.618 305 G HN 0.688 nan 8.290 nan 0.000 0.516 306 V N 2.424 122.312 119.914 -0.042 0.000 2.585 306 V HA 0.471 4.415 4.120 -0.292 0.000 0.296 306 V C 1.314 177.388 176.094 -0.034 0.000 1.035 306 V CA 0.134 62.414 62.300 -0.033 0.000 1.084 306 V CB 0.968 32.776 31.823 -0.024 0.000 0.953 306 V HN 1.323 nan 8.190 nan 0.000 0.483 307 A N 5.146 127.949 122.820 -0.028 0.000 2.515 307 A HA 0.510 4.654 4.320 -0.292 0.000 0.263 307 A C 1.020 178.596 177.584 -0.013 0.000 1.096 307 A CA 0.470 52.494 52.037 -0.022 0.000 0.769 307 A CB -0.296 18.697 19.000 -0.013 0.000 1.040 307 A HN 1.093 nan 8.150 nan 0.000 0.505 308 G N 1.453 110.246 108.800 -0.013 0.000 2.489 308 G HA2 0.404 4.189 3.960 -0.292 0.000 0.271 308 G HA3 0.404 4.189 3.960 -0.292 0.000 0.271 308 G C 0.024 174.926 174.900 0.003 0.000 1.427 308 G CA -0.567 44.530 45.100 -0.005 0.000 1.057 308 G HN 0.735 nan 8.290 nan 0.000 0.532 309 E N 1.097 121.301 120.200 0.006 0.000 2.404 309 E HA 0.133 4.308 4.350 -0.292 0.000 0.261 309 E C -1.967 174.635 176.600 0.003 0.000 1.074 309 E CA -1.204 55.200 56.400 0.006 0.000 0.917 309 E CB 0.799 30.504 29.700 0.009 0.000 0.965 309 E HN 0.194 nan 8.360 nan 0.000 0.433 310 P HA 0.045 nan 4.420 nan 0.000 0.266 310 P C -0.145 177.143 177.300 -0.021 0.000 1.215 310 P CA 0.303 63.396 63.100 -0.011 0.000 0.763 310 P CB 0.363 32.063 31.700 0.000 0.000 0.806 311 L N 6.019 127.197 121.223 -0.075 0.000 2.436 311 L HA 0.313 4.477 4.340 -0.292 0.000 0.265 311 L C -1.412 175.441 176.870 -0.028 0.000 1.168 311 L CA -2.006 52.779 54.840 -0.091 0.000 0.815 311 L CB -0.130 41.711 42.059 -0.363 0.000 1.109 311 L HN 0.262 nan 8.230 nan 0.000 0.462 312 P HA 0.177 nan 4.420 nan 0.000 0.282 312 P C -1.081 176.328 177.300 0.182 0.000 1.262 312 P CA -0.168 63.001 63.100 0.115 0.000 0.773 312 P CB 1.290 33.056 31.700 0.110 0.000 0.879 313 V N -0.014 119.985 119.914 0.142 0.000 2.638 313 V HA 0.496 4.440 4.120 -0.292 0.000 0.306 313 V C -0.136 176.006 176.094 0.080 0.000 1.052 313 V CA -0.491 61.898 62.300 0.147 0.000 0.885 313 V CB 2.397 34.327 31.823 0.178 0.000 0.999 313 V HN 0.414 nan 8.190 nan 0.000 0.424 314 D N 2.612 122.967 120.400 -0.076 0.000 2.527 314 D HA 0.255 4.720 4.640 -0.292 0.000 0.224 314 D C 0.367 176.201 176.300 -0.777 0.000 1.217 314 D CA 0.726 54.609 54.000 -0.194 0.000 0.819 314 D CB 1.350 42.098 40.800 -0.085 0.000 1.061 314 D HN 0.867 nan 8.370 nan 0.000 0.515 315 S N -1.050 114.102 115.700 -0.914 0.000 2.595 315 S HA 0.220 4.514 4.470 -0.292 0.000 0.270 315 S C 0.543 174.932 174.600 -0.352 0.000 1.145 315 S CA -0.775 56.783 58.200 -1.069 0.000 0.825 315 S CB 2.138 65.042 63.200 -0.493 0.000 1.107 315 S HN -0.162 nan 8.310 nan 0.000 0.461 316 E N 0.896 121.104 120.200 0.015 0.000 2.077 316 E HA -0.155 4.019 4.350 -0.292 0.000 0.193 316 E C 1.705 178.563 176.600 0.430 0.000 0.989 316 E CA 1.164 57.800 56.400 0.394 0.000 0.800 316 E CB -0.149 29.901 29.700 0.582 0.000 0.746 316 E HN 0.654 nan 8.360 nan 0.000 0.452 317 K N 1.020 121.455 120.400 0.059 0.000 2.103 317 K HA -0.213 3.932 4.320 -0.292 0.000 0.207 317 K C 1.451 178.158 176.600 0.178 0.000 1.048 317 K CA 1.713 58.011 56.287 0.017 0.000 0.930 317 K CB 0.049 32.293 32.500 -0.427 0.000 0.716 317 K HN -0.022 nan 8.250 nan 0.000 0.444 318 D N 0.879 121.320 120.400 0.068 0.000 2.172 318 D HA -0.203 4.262 4.640 -0.292 0.000 0.196 318 D C 1.801 178.256 176.300 0.257 0.000 0.999 318 D CA 1.324 55.357 54.000 0.056 0.000 0.856 318 D CB -0.159 40.673 40.800 0.053 0.000 0.934 318 D HN 0.378 nan 8.370 nan 0.000 0.453 319 I N -0.395 120.400 120.570 0.374 0.000 2.202 319 I HA -0.223 3.772 4.170 -0.292 0.000 0.242 319 I C 2.027 178.342 176.117 0.331 0.000 1.091 319 I CA 0.702 62.217 61.300 0.357 0.000 1.368 319 I CB -0.326 37.839 38.000 0.275 0.000 1.058 319 I HN -0.125 nan 8.210 nan 0.000 0.410 320 F N 1.310 121.420 119.950 0.267 0.000 2.216 320 F HA -0.210 3.989 4.527 -0.547 0.000 0.300 320 F C 2.269 178.211 175.800 0.237 0.000 1.085 320 F CA 1.348 59.544 58.000 0.327 0.000 1.326 320 F CB -0.646 38.613 39.000 0.431 0.000 1.027 320 F HN 0.101 nan 8.300 nan 0.000 0.497 321 D N -0.956 119.640 120.400 0.327 0.000 2.117 321 D HA -0.195 4.269 4.640 -0.292 0.000 0.197 321 D C 2.215 178.528 176.300 0.022 0.000 0.987 321 D CA 1.382 55.452 54.000 0.116 0.000 0.829 321 D CB -0.570 40.203 40.800 -0.046 0.000 0.961 321 D HN 0.248 nan 8.370 nan 0.000 0.460 322 Y N 1.275 121.530 120.300 -0.075 0.000 2.165 322 Y HA -0.137 4.232 4.550 -0.302 0.000 0.286 322 Y C 2.325 178.038 175.900 -0.313 0.000 1.155 322 Y CA 0.954 58.864 58.100 -0.318 0.000 1.164 322 Y CB -0.491 37.582 38.460 -0.646 0.000 0.978 322 Y HN 0.082 nan 8.280 nan 0.000 0.513 323 I N -1.703 118.848 120.570 -0.031 0.000 3.684 323 I HA 0.060 4.054 4.170 -0.292 0.000 0.304 323 I C -0.080 176.147 176.117 0.183 0.000 1.278 323 I CA 0.299 61.621 61.300 0.037 0.000 1.272 323 I CB -0.631 37.310 38.000 -0.099 0.000 1.029 323 I HN 0.196 nan 8.210 nan 0.000 0.458 324 Q N -0.094 119.842 119.800 0.226 0.000 2.470 324 Q HA -0.181 3.983 4.340 -0.292 0.000 0.294 324 Q C -1.175 175.101 176.000 0.458 0.000 1.356 324 Q CA 0.520 56.495 55.803 0.286 0.000 0.805 324 Q CB -1.700 27.185 28.738 0.244 0.000 1.157 324 Q HN 0.681 nan 8.270 nan 0.000 0.431 325 W N 1.725 123.161 121.300 0.227 0.000 2.471 325 W HA 0.415 4.895 4.660 -0.300 0.000 0.318 325 W C 0.228 176.924 176.519 0.295 0.000 1.034 325 W CA -1.580 55.901 57.345 0.227 0.000 1.224 325 W CB 1.124 30.718 29.460 0.222 0.000 1.335 325 W HN 0.006 nan 8.180 nan 0.000 0.452 326 K N 4.010 124.586 120.400 0.293 0.000 2.451 326 K HA -0.057 4.087 4.320 -0.292 0.000 0.280 326 K C -0.015 176.690 176.600 0.174 0.000 1.020 326 K CA -0.234 56.161 56.287 0.180 0.000 1.008 326 K CB 0.386 32.923 32.500 0.062 0.000 0.917 326 K HN 0.433 nan 8.250 nan 0.000 0.478 327 Y N 3.675 123.922 120.300 -0.088 0.000 2.788 327 Y HA -0.094 4.571 4.550 0.192 0.000 0.341 327 Y C -0.287 175.389 175.900 -0.373 0.000 1.258 327 Y CA 0.896 58.693 58.100 -0.505 0.000 1.503 327 Y CB 0.557 38.741 38.460 -0.460 0.000 1.325 327 Y HN 0.568 nan 8.280 nan 0.000 0.614 328 R N 4.026 123.823 120.500 -1.172 0.000 2.574 328 R HA 0.236 4.400 4.340 -0.292 0.000 0.288 328 R C -0.886 174.835 176.300 -0.965 0.000 1.004 328 R CA -1.051 54.633 56.100 -0.694 0.000 0.895 328 R CB 1.568 31.698 30.300 -0.283 0.000 1.191 328 R HN 0.600 nan 8.270 nan 0.000 0.444 329 E N 2.711 122.585 120.200 -0.544 0.000 2.404 329 E HA 0.011 4.186 4.350 -0.292 0.000 0.261 329 E C -1.676 174.735 176.600 -0.316 0.000 1.074 329 E CA -1.666 54.523 56.400 -0.352 0.000 0.917 329 E CB 0.544 30.154 29.700 -0.150 0.000 0.965 329 E HN 0.303 nan 8.360 nan 0.000 0.433 330 P HA -0.215 nan 4.420 nan 0.000 0.216 330 P C 1.105 178.283 177.300 -0.204 0.000 1.150 330 P CA 2.041 65.020 63.100 -0.201 0.000 0.843 330 P CB 0.111 31.744 31.700 -0.111 0.000 0.787 331 K N -1.136 119.164 120.400 -0.166 0.000 2.519 331 K HA -0.104 4.041 4.320 -0.292 0.000 0.196 331 K C 0.603 177.110 176.600 -0.155 0.000 1.041 331 K CA 1.441 57.642 56.287 -0.144 0.000 0.954 331 K CB -0.423 32.007 32.500 -0.117 0.000 0.774 331 K HN 0.105 nan 8.250 nan 0.000 0.480 332 D N 0.768 121.047 120.400 -0.202 0.000 2.501 332 D HA 0.105 4.569 4.640 -0.292 0.000 0.224 332 D C 0.333 176.470 176.300 -0.272 0.000 1.202 332 D CA -0.013 53.867 54.000 -0.200 0.000 0.829 332 D CB 0.616 41.302 40.800 -0.189 0.000 1.023 332 D HN 0.258 nan 8.370 nan 0.000 0.499 333 R N -0.111 120.169 120.500 -0.366 0.000 2.509 333 R HA 0.203 4.368 4.340 -0.292 0.000 0.300 333 R C 0.411 176.539 176.300 -0.286 0.000 0.985 333 R CA -0.086 55.649 56.100 -0.609 0.000 1.092 333 R CB 0.678 30.378 30.300 -1.000 0.000 1.237 333 R HN -0.195 nan 8.270 nan 0.000 0.546 334 S N 1.942 117.547 115.700 -0.159 0.000 4.139 334 S HA 0.112 4.407 4.470 -0.292 0.000 0.215 334 S C -0.114 174.476 174.600 -0.018 0.000 1.390 334 S CA 0.121 58.277 58.200 -0.074 0.000 0.885 334 S CB -0.106 63.053 63.200 -0.070 0.000 1.560 334 S HN 0.224 nan 8.310 nan 0.000 0.449 335 E N 0.000 120.220 120.200 0.034 0.000 2.725 335 E HA 0.000 4.175 4.350 -0.292 0.000 0.291 335 E CA 0.000 56.442 56.400 0.070 0.000 0.976 335 E CB 0.000 29.781 29.700 0.136 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440