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 2dec_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLIEIKQT PDGIIKADKV FNKVKDKISL PNRILYLGCG SSHFLSKLLA DATA SEQUENCE MVTNMHGGLG IALPCSEFLY SKETYPIGEV ELAVGISRSG ETTEILLALE DATA SEQUENCE KINVKKLGIT TRESSLTRMC DYSLVVPAIE ESVVMTHSFT SFYFAYLQLL DATA SEQUENCE RYSYGLPPLN AGEISKATEK SLEYERYIRE IVESFDFQNI IFLGSGLLYP DATA SEQUENCE VALEASLKMK EMSIFWSEAY PTFEVRHGFK AIADEKTLVV LMVEEPFEWH DATA SEQUENCE EKLVKEFKNQ GAKVLVISNS PQDLGQDYSI ELPRLSKDAN PIPYLPIVQL DATA SEQUENCE LSYYKAVSRG LNPDNPRFLD KVVRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.706 32.600 0.177 0.000 1.302 2 K N 0.671 121.051 120.400 -0.032 0.000 2.103 2 K HA -0.036 4.264 4.320 -0.033 0.000 0.207 2 K C 1.061 177.605 176.600 -0.094 0.000 1.048 2 K CA 2.065 58.319 56.287 -0.055 0.000 0.930 2 K CB -0.319 32.166 32.500 -0.025 0.000 0.716 2 K HN 0.909 nan 8.250 nan 0.000 0.444 3 T N 2.296 116.805 114.554 -0.075 0.000 2.684 3 T HA -0.159 4.171 4.350 -0.033 0.000 0.267 3 T C 1.844 176.363 174.700 -0.302 0.000 1.036 3 T CA 1.163 63.198 62.100 -0.109 0.000 1.148 3 T CB -0.263 68.620 68.868 0.026 0.000 0.863 3 T HN 0.062 nan 8.240 nan 0.000 0.436 4 L N 0.874 121.761 121.223 -0.561 0.000 2.056 4 L HA 0.092 4.412 4.340 -0.033 0.000 0.207 4 L C 2.164 178.809 176.870 -0.374 0.000 1.078 4 L CA 1.397 55.795 54.840 -0.736 0.000 0.749 4 L CB -0.652 40.803 42.059 -1.005 0.000 0.901 4 L HN 0.277 nan 8.230 nan 0.000 0.433 5 I N -0.556 119.852 120.570 -0.269 0.000 2.163 5 I HA -0.321 3.829 4.170 -0.033 0.000 0.243 5 I C 2.348 178.324 176.117 -0.234 0.000 1.085 5 I CA 1.584 62.766 61.300 -0.197 0.000 1.347 5 I CB -0.305 37.611 38.000 -0.140 0.000 1.044 5 I HN 0.344 nan 8.210 nan 0.000 0.408 6 E N 0.757 120.807 120.200 -0.250 0.000 2.106 6 E HA -0.171 4.160 4.350 -0.033 0.000 0.192 6 E C 2.253 178.613 176.600 -0.400 0.000 0.984 6 E CA 1.064 57.244 56.400 -0.368 0.000 0.806 6 E CB -0.016 29.567 29.700 -0.194 0.000 0.750 6 E HN 0.471 nan 8.360 nan 0.000 0.458 7 I N 1.109 121.535 120.570 -0.240 0.000 2.226 7 I HA -0.282 3.868 4.170 -0.033 0.000 0.245 7 I C 1.925 177.953 176.117 -0.148 0.000 1.100 7 I CA 1.226 62.432 61.300 -0.157 0.000 1.374 7 I CB -0.149 37.759 38.000 -0.152 0.000 1.057 7 I HN -0.002 nan 8.210 nan 0.000 0.413 8 K N 0.508 120.803 120.400 -0.174 0.000 2.504 8 K HA -0.109 4.192 4.320 -0.033 0.000 0.195 8 K C 1.483 178.004 176.600 -0.131 0.000 1.036 8 K CA 0.639 56.850 56.287 -0.126 0.000 0.984 8 K CB -0.032 32.399 32.500 -0.115 0.000 0.788 8 K HN 0.474 nan 8.250 nan 0.000 0.488 9 Q N -0.210 119.452 119.800 -0.228 0.000 2.320 9 Q HA 0.034 4.355 4.340 -0.033 0.000 0.201 9 Q C 1.123 177.098 176.000 -0.041 0.000 0.910 9 Q CA 0.307 55.990 55.803 -0.201 0.000 0.946 9 Q CB 0.368 28.867 28.738 -0.399 0.000 1.062 9 Q HN 0.192 nan 8.270 nan 0.000 0.503 10 T N 1.861 116.407 114.554 -0.012 0.000 2.665 10 T HA -0.136 4.195 4.350 -0.033 0.000 0.268 10 T C -0.983 173.754 174.700 0.062 0.000 1.035 10 T CA 1.327 63.484 62.100 0.095 0.000 1.151 10 T CB -1.016 67.887 68.868 0.059 0.000 0.862 10 T HN 0.258 nan 8.240 nan 0.000 0.438 11 P HA -0.069 nan 4.420 nan 0.000 0.215 11 P C 1.092 178.397 177.300 0.009 0.000 1.157 11 P CA 1.183 64.281 63.100 -0.004 0.000 0.868 11 P CB -0.069 31.623 31.700 -0.013 0.000 0.788 12 D N -1.044 119.376 120.400 0.032 0.000 2.219 12 D HA -0.079 4.541 4.640 -0.033 0.000 0.205 12 D C 2.144 178.496 176.300 0.087 0.000 0.970 12 D CA 1.369 55.398 54.000 0.049 0.000 0.851 12 D CB -0.915 39.913 40.800 0.046 0.000 0.943 12 D HN 0.010 nan 8.370 nan 0.000 0.488 13 G N 0.573 109.456 108.800 0.139 0.000 2.422 13 G HA2 -0.187 3.754 3.960 -0.033 0.000 0.218 13 G HA3 -0.187 3.754 3.960 -0.033 0.000 0.218 13 G C 1.537 176.499 174.900 0.102 0.000 1.146 13 G CA 0.459 45.648 45.100 0.148 0.000 0.769 13 G HN 0.261 nan 8.290 nan 0.000 0.547 14 I N 1.326 121.920 120.570 0.042 0.000 2.252 14 I HA -0.079 4.072 4.170 -0.033 0.000 0.245 14 I C 2.685 178.828 176.117 0.043 0.000 1.102 14 I CA 0.664 61.933 61.300 -0.053 0.000 1.385 14 I CB -0.758 37.075 38.000 -0.278 0.000 1.064 14 I HN 0.094 nan 8.210 nan 0.000 0.414 15 I N 1.079 121.674 120.570 0.042 0.000 2.202 15 I HA -0.239 3.912 4.170 -0.033 0.000 0.242 15 I C 2.410 178.600 176.117 0.121 0.000 1.091 15 I CA 1.327 62.674 61.300 0.079 0.000 1.368 15 I CB -1.174 36.855 38.000 0.048 0.000 1.058 15 I HN 0.256 nan 8.210 nan 0.000 0.410 16 K N 0.911 121.378 120.400 0.112 0.000 2.097 16 K HA -0.122 4.179 4.320 -0.033 0.000 0.206 16 K C 2.221 178.909 176.600 0.148 0.000 1.049 16 K CA 1.550 57.905 56.287 0.113 0.000 0.933 16 K CB -0.201 32.361 32.500 0.103 0.000 0.717 16 K HN 0.295 nan 8.250 nan 0.000 0.442 17 A N 1.606 124.549 122.820 0.205 0.000 1.902 17 A HA -0.236 4.064 4.320 -0.033 0.000 0.217 17 A C 1.854 179.593 177.584 0.259 0.000 1.181 17 A CA 2.039 54.230 52.037 0.256 0.000 0.623 17 A CB -0.559 18.673 19.000 0.387 0.000 0.818 17 A HN 0.295 nan 8.150 nan 0.000 0.443 18 D N -0.664 119.945 120.400 0.350 0.000 2.144 18 D HA -0.167 4.453 4.640 -0.033 0.000 0.199 18 D C 1.954 178.385 176.300 0.219 0.000 0.984 18 D CA 1.576 55.784 54.000 0.347 0.000 0.834 18 D CB -0.100 40.941 40.800 0.401 0.000 0.955 18 D HN 0.502 nan 8.370 nan 0.000 0.465 19 K N -0.219 120.264 120.400 0.140 0.000 2.057 19 K HA -0.112 4.188 4.320 -0.033 0.000 0.207 19 K C 1.939 178.547 176.600 0.014 0.000 1.049 19 K CA 1.111 57.431 56.287 0.056 0.000 0.931 19 K CB -0.057 32.474 32.500 0.051 0.000 0.714 19 K HN 0.024 nan 8.250 nan 0.000 0.440 20 V N 1.441 121.385 119.914 0.051 0.000 2.343 20 V HA -0.232 3.869 4.120 -0.033 0.000 0.247 20 V C 2.095 178.182 176.094 -0.013 0.000 1.051 20 V CA 1.887 64.199 62.300 0.019 0.000 1.036 20 V CB -0.718 31.135 31.823 0.050 0.000 0.654 20 V HN 0.386 nan 8.190 nan 0.000 0.451 21 F N 2.232 122.113 119.950 -0.115 0.000 2.065 21 F HA -0.228 4.280 4.527 -0.032 0.000 0.298 21 F C 2.269 177.935 175.800 -0.224 0.000 1.112 21 F CA 2.120 60.002 58.000 -0.198 0.000 1.212 21 F CB -0.798 38.048 39.000 -0.257 0.000 0.975 21 F HN 0.168 nan 8.300 nan 0.000 0.476 22 N N 0.804 119.046 118.700 -0.764 0.000 2.289 22 N HA -0.148 4.573 4.740 -0.033 0.000 0.184 22 N C 1.710 176.916 175.510 -0.505 0.000 1.016 22 N CA 1.254 53.794 53.050 -0.850 0.000 0.872 22 N CB -0.254 37.956 38.487 -0.462 0.000 0.973 22 N HN 0.513 nan 8.380 nan 0.000 0.433 23 K N 0.428 120.641 120.400 -0.312 0.000 2.167 23 K HA -0.008 4.292 4.320 -0.033 0.000 0.203 23 K C 1.822 178.299 176.600 -0.205 0.000 1.052 23 K CA 0.889 57.053 56.287 -0.204 0.000 0.956 23 K CB 0.230 32.659 32.500 -0.118 0.000 0.735 23 K HN 0.134 nan 8.250 nan 0.000 0.451 24 V N -0.740 119.035 119.914 -0.232 0.000 3.643 24 V HA 0.038 4.138 4.120 -0.033 0.000 0.280 24 V C 1.828 177.780 176.094 -0.237 0.000 1.351 24 V CA 0.143 62.327 62.300 -0.193 0.000 1.073 24 V CB -0.074 31.662 31.823 -0.145 0.000 0.863 24 V HN 0.170 nan 8.190 nan 0.000 0.436 25 K N 0.684 120.848 120.400 -0.393 0.000 2.160 25 K HA -0.199 4.102 4.320 -0.033 0.000 0.206 25 K C 1.110 177.638 176.600 -0.119 0.000 1.047 25 K CA 2.284 58.335 56.287 -0.393 0.000 0.930 25 K CB -0.447 31.413 32.500 -1.067 0.000 0.720 25 K HN 0.462 nan 8.250 nan 0.000 0.450 26 D N 0.478 120.807 120.400 -0.118 0.000 2.340 26 D HA 0.072 4.692 4.640 -0.033 0.000 0.217 26 D C 0.675 176.962 176.300 -0.022 0.000 1.081 26 D CA 0.340 54.344 54.000 0.006 0.000 0.842 26 D CB 0.634 41.435 40.800 0.002 0.000 0.934 26 D HN 0.375 nan 8.370 nan 0.000 0.511 27 K N -0.134 120.225 120.400 -0.068 0.000 2.360 27 K HA 0.285 4.586 4.320 -0.033 0.000 0.196 27 K C 0.535 177.066 176.600 -0.114 0.000 1.049 27 K CA 0.293 56.547 56.287 -0.053 0.000 1.049 27 K CB 1.767 34.237 32.500 -0.051 0.000 0.881 27 K HN 0.006 nan 8.250 nan 0.000 0.542 28 I N 0.731 121.179 120.570 -0.204 0.000 2.478 28 I HA 0.124 4.275 4.170 -0.033 0.000 0.287 28 I C -0.836 175.175 176.117 -0.176 0.000 1.042 28 I CA -0.775 60.290 61.300 -0.391 0.000 1.067 28 I CB 2.185 39.801 38.000 -0.641 0.000 1.233 28 I HN -0.166 nan 8.210 nan 0.000 0.431 29 S N 7.486 123.128 115.700 -0.097 0.000 2.474 29 S HA 0.607 5.057 4.470 -0.033 0.000 0.321 29 S C -0.603 173.999 174.600 0.004 0.000 1.080 29 S CA -0.599 57.592 58.200 -0.015 0.000 1.106 29 S CB 0.485 63.699 63.200 0.024 0.000 0.984 29 S HN 0.460 nan 8.310 nan 0.000 0.464 30 L N 7.486 128.710 121.223 0.003 0.000 2.305 30 L HA 0.462 4.782 4.340 -0.033 0.000 0.281 30 L C -1.486 175.481 176.870 0.161 0.000 1.085 30 L CA -1.624 53.242 54.840 0.044 0.000 0.813 30 L CB 0.793 42.812 42.059 -0.067 0.000 1.157 30 L HN 0.553 nan 8.230 nan 0.000 0.436 31 P HA 0.160 nan 4.420 nan 0.000 0.312 31 P C -0.185 177.242 177.300 0.212 0.000 1.308 31 P CA -0.427 62.762 63.100 0.147 0.000 0.743 31 P CB 1.121 32.873 31.700 0.088 0.000 1.364 32 N N -0.860 117.906 118.700 0.109 0.000 2.220 32 N HA -0.042 4.678 4.740 -0.033 0.000 0.182 32 N C 0.396 175.982 175.510 0.126 0.000 1.023 32 N CA 0.826 53.927 53.050 0.085 0.000 0.856 32 N CB 0.052 38.537 38.487 -0.004 0.000 0.997 32 N HN 0.233 nan 8.380 nan 0.000 0.429 33 R N 0.595 121.145 120.500 0.083 0.000 2.198 33 R HA 0.408 4.728 4.340 -0.033 0.000 0.339 33 R C -0.757 175.563 176.300 0.033 0.000 1.020 33 R CA -0.197 55.944 56.100 0.068 0.000 0.864 33 R CB 1.029 31.356 30.300 0.046 0.000 1.105 33 R HN 0.235 nan 8.270 nan 0.000 0.463 34 I N 3.868 124.447 120.570 0.016 0.000 2.509 34 I HA 0.281 4.432 4.170 -0.033 0.000 0.293 34 I C -0.868 175.073 176.117 -0.292 0.000 1.020 34 I CA -1.282 59.916 61.300 -0.170 0.000 1.088 34 I CB 2.040 39.895 38.000 -0.241 0.000 1.267 34 I HN 0.302 nan 8.210 nan 0.000 0.430 35 L N 7.126 128.125 121.223 -0.374 0.000 2.282 35 L HA 0.494 4.814 4.340 -0.033 0.000 0.288 35 L C -1.550 175.024 176.870 -0.493 0.000 1.033 35 L CA -0.062 54.595 54.840 -0.304 0.000 0.807 35 L CB 0.715 42.633 42.059 -0.236 0.000 1.209 35 L HN 0.298 nan 8.230 nan 0.000 0.423 36 Y N 5.708 125.941 120.300 -0.111 0.000 2.328 36 Y HA 0.611 5.144 4.550 -0.030 0.000 0.337 36 Y C -0.511 175.311 175.900 -0.131 0.000 0.966 36 Y CA -0.550 57.468 58.100 -0.136 0.000 1.136 36 Y CB 1.397 39.782 38.460 -0.125 0.000 1.170 36 Y HN 0.418 nan 8.280 nan 0.000 0.470 37 L N 3.479 124.678 121.223 -0.041 0.000 2.341 37 L HA 0.944 5.264 4.340 -0.033 0.000 0.278 37 L C 0.245 177.101 176.870 -0.022 0.000 1.005 37 L CA -0.612 54.182 54.840 -0.077 0.000 0.818 37 L CB 2.011 43.946 42.059 -0.207 0.000 1.259 37 L HN 0.825 nan 8.230 nan 0.000 0.418 38 G N 1.362 110.170 108.800 0.014 0.000 2.623 38 G HA2 0.575 4.515 3.960 -0.033 0.000 0.290 38 G HA3 0.575 4.515 3.960 -0.033 0.000 0.290 38 G C -1.990 172.921 174.900 0.019 0.000 1.437 38 G CA -0.396 44.720 45.100 0.027 0.000 0.798 38 G HN 0.562 nan 8.290 nan 0.000 0.488 39 C N -0.013 119.295 119.300 0.012 0.000 2.563 39 C HA 0.960 5.400 4.460 -0.033 0.000 0.314 39 C C 1.309 176.271 174.990 -0.046 0.000 1.199 39 C CA 0.720 59.726 59.018 -0.020 0.000 1.564 39 C CB 0.593 28.341 27.740 0.014 0.000 2.173 39 C HN 2.172 nan 8.230 nan 0.000 0.485 40 G N 2.874 111.594 108.800 -0.133 0.000 2.591 40 G HA2 -0.307 3.633 3.960 -0.033 0.000 0.298 40 G HA3 -0.307 3.633 3.960 -0.033 0.000 0.298 40 G C 1.272 175.972 174.900 -0.333 0.000 1.195 40 G CA 0.645 45.618 45.100 -0.212 0.000 0.989 40 G HN 0.812 nan 8.290 nan 0.000 0.551 41 S N 0.154 115.802 115.700 -0.087 0.000 2.400 41 S HA -0.052 4.399 4.470 -0.033 0.000 0.232 41 S C 2.566 177.270 174.600 0.174 0.000 1.025 41 S CA 1.939 60.206 58.200 0.110 0.000 0.993 41 S CB -0.311 63.010 63.200 0.203 0.000 0.808 41 S HN 0.689 nan 8.310 nan 0.000 0.478 42 S N -0.142 115.607 115.700 0.081 0.000 2.453 42 S HA -0.075 4.376 4.470 -0.033 0.000 0.231 42 S C 1.630 176.251 174.600 0.034 0.000 1.005 42 S CA 0.496 58.737 58.200 0.069 0.000 0.949 42 S CB -0.310 62.937 63.200 0.079 0.000 0.774 42 S HN 0.683 nan 8.310 nan 0.000 0.510 43 H N -0.271 118.714 119.070 -0.142 0.000 2.372 43 H HA -0.017 4.520 4.556 -0.032 0.000 0.301 43 H C 1.438 176.748 175.328 -0.030 0.000 1.065 43 H CA 1.192 57.148 56.048 -0.154 0.000 1.364 43 H CB -0.089 29.500 29.762 -0.289 0.000 1.406 43 H HN 0.357 nan 8.280 nan 0.000 0.521 44 F N 0.750 120.626 119.950 -0.124 0.000 2.234 44 F HA -0.121 4.380 4.527 -0.045 0.000 0.299 44 F C 2.456 178.210 175.800 -0.077 0.000 1.087 44 F CA 0.403 58.298 58.000 -0.175 0.000 1.340 44 F CB -0.831 38.148 39.000 -0.036 0.000 1.031 44 F HN 0.209 nan 8.300 nan 0.000 0.500 45 L N -0.493 120.788 121.223 0.097 0.000 2.093 45 L HA -0.106 4.214 4.340 -0.033 0.000 0.208 45 L C 2.300 179.027 176.870 -0.238 0.000 1.085 45 L CA 1.613 56.264 54.840 -0.316 0.000 0.755 45 L CB -1.128 40.576 42.059 -0.591 0.000 0.904 45 L HN -0.055 nan 8.230 nan 0.000 0.435 46 S N -0.283 115.321 115.700 -0.159 0.000 2.382 46 S HA -0.182 4.269 4.470 -0.033 0.000 0.228 46 S C 1.877 176.344 174.600 -0.223 0.000 1.027 46 S CA 1.462 59.564 58.200 -0.163 0.000 0.991 46 S CB -0.233 62.982 63.200 0.025 0.000 0.823 46 S HN 0.488 nan 8.310 nan 0.000 0.469 47 K N 0.610 120.899 120.400 -0.184 0.000 2.057 47 K HA -0.030 4.270 4.320 -0.033 0.000 0.206 47 K C 2.083 178.594 176.600 -0.147 0.000 1.050 47 K CA 0.924 57.123 56.287 -0.146 0.000 0.935 47 K CB -0.345 32.058 32.500 -0.163 0.000 0.715 47 K HN 0.181 nan 8.250 nan 0.000 0.439 48 L N 1.522 122.649 121.223 -0.160 0.000 2.046 48 L HA -0.129 4.192 4.340 -0.033 0.000 0.208 48 L C 1.842 178.636 176.870 -0.126 0.000 1.077 48 L CA 1.528 56.278 54.840 -0.150 0.000 0.747 48 L CB -0.301 41.630 42.059 -0.214 0.000 0.896 48 L HN 0.129 nan 8.230 nan 0.000 0.432 49 L N -0.890 120.167 121.223 -0.277 0.000 2.093 49 L HA -0.124 4.196 4.340 -0.033 0.000 0.208 49 L C 2.645 179.148 176.870 -0.611 0.000 1.085 49 L CA 0.997 55.560 54.840 -0.463 0.000 0.755 49 L CB -0.903 40.582 42.059 -0.956 0.000 0.904 49 L HN 0.363 nan 8.230 nan 0.000 0.435 50 A N -0.034 122.413 122.820 -0.620 0.000 1.902 50 A HA -0.219 4.082 4.320 -0.033 0.000 0.217 50 A C 2.318 179.892 177.584 -0.017 0.000 1.181 50 A CA 1.619 53.536 52.037 -0.200 0.000 0.623 50 A CB -0.421 18.581 19.000 0.005 0.000 0.818 50 A HN 0.312 nan 8.150 nan 0.000 0.443 51 M N -1.241 118.338 119.600 -0.034 0.000 2.086 51 M HA -0.115 4.346 4.480 -0.033 0.000 0.261 51 M C 2.166 178.479 176.300 0.022 0.000 1.067 51 M CA 1.517 56.826 55.300 0.016 0.000 1.116 51 M CB -0.442 32.163 32.600 0.009 0.000 1.348 51 M HN 0.287 nan 8.290 nan 0.000 0.407 52 V N 0.060 119.990 119.914 0.025 0.000 2.626 52 V HA -0.202 3.898 4.120 -0.033 0.000 0.252 52 V C 2.079 178.213 176.094 0.067 0.000 1.067 52 V CA 2.076 64.392 62.300 0.026 0.000 1.081 52 V CB -0.411 31.489 31.823 0.129 0.000 0.686 52 V HN 0.518 nan 8.190 nan 0.000 0.468 53 T N 0.639 115.272 114.554 0.132 0.000 2.777 53 T HA -0.129 4.201 4.350 -0.033 0.000 0.266 53 T C 1.749 176.601 174.700 0.254 0.000 1.040 53 T CA 1.625 63.877 62.100 0.254 0.000 1.141 53 T CB -0.341 68.730 68.868 0.339 0.000 0.868 53 T HN 0.505 nan 8.240 nan 0.000 0.444 54 N N 1.146 119.944 118.700 0.162 0.000 2.188 54 N HA -0.001 4.720 4.740 -0.033 0.000 0.184 54 N C 1.839 177.404 175.510 0.091 0.000 1.018 54 N CA 0.820 53.948 53.050 0.129 0.000 0.858 54 N CB -0.397 38.149 38.487 0.097 0.000 0.989 54 N HN 0.380 nan 8.380 nan 0.000 0.426 55 M N 0.444 120.059 119.600 0.025 0.000 2.149 55 M HA -0.153 4.308 4.480 -0.033 0.000 0.261 55 M C 0.761 177.031 176.300 -0.049 0.000 1.064 55 M CA 1.623 56.883 55.300 -0.068 0.000 1.102 55 M CB -0.036 32.444 32.600 -0.200 0.000 1.369 55 M HN 0.117 nan 8.290 nan 0.000 0.408 56 H N -0.500 118.660 119.070 0.150 0.000 2.538 56 H HA 0.274 4.810 4.556 -0.034 0.000 0.286 56 H C 1.324 176.774 175.328 0.203 0.000 1.035 56 H CA 0.758 56.924 56.048 0.197 0.000 1.169 56 H CB -0.181 29.735 29.762 0.256 0.000 1.417 56 H HN 0.686 nan 8.280 nan 0.000 0.567 57 G N -0.155 108.776 108.800 0.218 0.000 2.175 57 G HA2 -0.227 3.713 3.960 -0.033 0.000 0.244 57 G HA3 -0.227 3.713 3.960 -0.033 0.000 0.244 57 G C 0.849 175.778 174.900 0.049 0.000 0.982 57 G CA 0.137 45.292 45.100 0.092 0.000 0.641 57 G HN 0.738 nan 8.290 nan 0.000 0.527 58 G N -1.095 107.821 108.800 0.193 0.000 2.531 58 G HA2 0.647 4.588 3.960 -0.033 0.000 0.281 58 G HA3 0.647 4.588 3.960 -0.033 0.000 0.281 58 G C -0.565 174.438 174.900 0.172 0.000 1.382 58 G CA -0.385 44.827 45.100 0.186 0.000 1.045 58 G HN 0.836 nan 8.290 nan 0.000 0.533 59 L N 1.364 122.694 121.223 0.178 0.000 2.427 59 L HA 0.608 4.928 4.340 -0.033 0.000 0.264 59 L C 0.050 177.034 176.870 0.190 0.000 0.989 59 L CA -0.276 54.655 54.840 0.151 0.000 0.865 59 L CB 0.502 42.623 42.059 0.103 0.000 1.209 59 L HN 0.638 nan 8.230 nan 0.000 0.430 60 G N 5.099 114.036 108.800 0.228 0.000 2.415 60 G HA2 0.638 4.579 3.960 -0.033 0.000 0.327 60 G HA3 0.638 4.579 3.960 -0.033 0.000 0.327 60 G C -1.405 173.646 174.900 0.251 0.000 1.182 60 G CA -0.446 44.845 45.100 0.319 0.000 0.924 60 G HN 0.575 nan 8.290 nan 0.000 0.470 61 I N 1.202 121.928 120.570 0.261 0.000 2.582 61 I HA 0.748 4.898 4.170 -0.033 0.000 0.292 61 I C -0.390 175.860 176.117 0.221 0.000 1.066 61 I CA -1.037 60.381 61.300 0.196 0.000 1.053 61 I CB 2.051 40.135 38.000 0.140 0.000 1.241 61 I HN 0.634 nan 8.210 nan 0.000 0.421 62 A N 8.116 131.042 122.820 0.177 0.000 2.365 62 A HA 0.911 5.211 4.320 -0.033 0.000 0.318 62 A C -1.529 176.136 177.584 0.135 0.000 1.091 62 A CA -0.536 51.602 52.037 0.169 0.000 0.763 62 A CB 1.334 20.408 19.000 0.123 0.000 1.248 62 A HN 0.686 nan 8.150 nan 0.000 0.442 63 L N 1.744 123.016 121.223 0.082 0.000 2.466 63 L HA 0.457 4.778 4.340 -0.033 0.000 0.258 63 L C -2.753 174.016 176.870 -0.168 0.000 0.973 63 L CA -2.153 52.631 54.840 -0.095 0.000 0.826 63 L CB 2.845 44.740 42.059 -0.273 0.000 1.372 63 L HN 0.404 nan 8.230 nan 0.000 0.409 64 P HA 0.133 nan 4.420 nan 0.000 0.271 64 P C 0.300 177.488 177.300 -0.188 0.000 1.216 64 P CA -0.401 62.402 63.100 -0.495 0.000 0.776 64 P CB 0.837 32.227 31.700 -0.517 0.000 0.881 65 C N 1.287 120.522 119.300 -0.107 0.000 2.398 65 C HA -0.182 4.258 4.460 -0.033 0.000 0.276 65 C C 2.792 177.775 174.990 -0.012 0.000 1.222 65 C CA 2.201 61.202 59.018 -0.028 0.000 1.746 65 C CB -1.787 25.947 27.740 -0.011 0.000 2.039 65 C HN 0.710 nan 8.230 nan 0.000 0.470 66 S N 0.585 116.274 115.700 -0.018 0.000 2.399 66 S HA -0.163 4.287 4.470 -0.033 0.000 0.231 66 S C 1.550 176.164 174.600 0.023 0.000 1.022 66 S CA 1.364 59.566 58.200 0.003 0.000 0.983 66 S CB -0.435 62.841 63.200 0.126 0.000 0.803 66 S HN 0.627 nan 8.310 nan 0.000 0.480 67 E N 0.653 120.863 120.200 0.017 0.000 2.152 67 E HA 0.026 4.357 4.350 -0.033 0.000 0.192 67 E C 1.590 178.214 176.600 0.041 0.000 0.983 67 E CA 0.605 57.043 56.400 0.064 0.000 0.818 67 E CB -0.411 29.274 29.700 -0.025 0.000 0.758 67 E HN 0.705 nan 8.360 nan 0.000 0.467 68 F N 1.263 121.120 119.950 -0.156 0.000 2.206 68 F HA -0.066 4.442 4.527 -0.032 0.000 0.298 68 F C 2.015 177.715 175.800 -0.166 0.000 1.090 68 F CA 0.857 58.775 58.000 -0.137 0.000 1.323 68 F CB -0.162 38.747 39.000 -0.151 0.000 1.028 68 F HN -0.100 nan 8.300 nan 0.000 0.492 69 L N -1.134 119.874 121.223 -0.359 0.000 2.056 69 L HA -0.213 4.107 4.340 -0.033 0.000 0.207 69 L C 1.622 178.039 176.870 -0.754 0.000 1.078 69 L CA 1.395 55.808 54.840 -0.712 0.000 0.749 69 L CB -0.644 40.799 42.059 -1.026 0.000 0.901 69 L HN 0.169 nan 8.230 nan 0.000 0.433 70 Y N -3.251 116.980 120.300 -0.116 0.000 2.430 70 Y HA 0.206 4.736 4.550 -0.033 0.000 0.248 70 Y C 1.579 177.451 175.900 -0.046 0.000 1.108 70 Y CA -0.207 57.840 58.100 -0.089 0.000 1.264 70 Y CB 0.612 39.027 38.460 -0.075 0.000 1.172 70 Y HN -0.070 nan 8.280 nan 0.000 0.520 71 S N 0.343 116.105 115.700 0.105 0.000 2.941 71 S HA 0.136 4.586 4.470 -0.033 0.000 0.248 71 S C 1.214 175.930 174.600 0.193 0.000 0.962 71 S CA -0.452 57.829 58.200 0.135 0.000 1.092 71 S CB -0.295 63.020 63.200 0.192 0.000 1.113 71 S HN 0.449 nan 8.310 nan 0.000 0.512 72 K N 1.362 121.804 120.400 0.071 0.000 2.209 72 K HA -0.134 4.166 4.320 -0.033 0.000 0.204 72 K C 1.522 178.221 176.600 0.165 0.000 1.048 72 K CA 1.767 58.139 56.287 0.142 0.000 0.940 72 K CB -0.438 31.980 32.500 -0.137 0.000 0.729 72 K HN 0.651 nan 8.250 nan 0.000 0.451 73 E N 1.560 121.796 120.200 0.060 0.000 2.265 73 E HA -0.178 4.153 4.350 -0.033 0.000 0.196 73 E C 1.236 177.831 176.600 -0.009 0.000 0.996 73 E CA 1.619 58.034 56.400 0.025 0.000 0.832 73 E CB -0.443 29.256 29.700 -0.001 0.000 0.756 73 E HN 0.497 nan 8.360 nan 0.000 0.491 74 T N -2.336 112.167 114.554 -0.084 0.000 3.129 74 T HA 0.076 4.406 4.350 -0.033 0.000 0.251 74 T C -0.193 174.224 174.700 -0.472 0.000 1.117 74 T CA -0.270 61.657 62.100 -0.288 0.000 1.034 74 T CB -0.332 68.287 68.868 -0.415 0.000 0.968 74 T HN 0.115 nan 8.240 nan 0.000 0.526 75 Y N 1.543 121.881 120.300 0.064 0.000 2.468 75 Y HA 0.488 5.019 4.550 -0.031 0.000 0.342 75 Y C -2.231 173.717 175.900 0.079 0.000 1.021 75 Y CA -2.916 55.233 58.100 0.083 0.000 1.079 75 Y CB 1.663 40.188 38.460 0.108 0.000 1.226 75 Y HN -0.107 nan 8.280 nan 0.000 0.460 76 P HA 0.179 nan 4.420 nan 0.000 0.228 76 P C 0.469 177.864 177.300 0.157 0.000 1.748 76 P CA 0.472 63.666 63.100 0.157 0.000 0.909 76 P CB -0.328 31.452 31.700 0.133 0.000 1.882 77 I N -0.203 120.472 120.570 0.175 0.000 2.202 77 I HA -0.107 4.043 4.170 -0.033 0.000 0.242 77 I C 1.748 177.929 176.117 0.107 0.000 1.091 77 I CA 1.293 62.682 61.300 0.149 0.000 1.368 77 I CB -0.999 37.114 38.000 0.188 0.000 1.058 77 I HN 0.280 nan 8.210 nan 0.000 0.410 78 G N 0.923 109.782 108.800 0.097 0.000 2.574 78 G HA2 -0.355 3.585 3.960 -0.033 0.000 0.282 78 G HA3 -0.355 3.585 3.960 -0.033 0.000 0.282 78 G C -0.065 174.874 174.900 0.064 0.000 1.257 78 G CA 0.117 45.260 45.100 0.072 0.000 0.956 78 G HN 0.392 nan 8.290 nan 0.000 0.560 79 E N -0.679 119.551 120.200 0.049 0.000 2.316 79 E HA 0.514 4.845 4.350 -0.033 0.000 0.275 79 E C 0.042 176.663 176.600 0.035 0.000 1.029 79 E CA -0.129 56.295 56.400 0.040 0.000 0.871 79 E CB 1.170 30.888 29.700 0.032 0.000 1.022 79 E HN 0.700 nan 8.360 nan 0.000 0.418 80 V N 5.232 125.162 119.914 0.027 0.000 2.448 80 V HA 0.205 4.305 4.120 -0.033 0.000 0.295 80 V C 0.560 176.655 176.094 0.001 0.000 1.025 80 V CA -0.408 61.896 62.300 0.005 0.000 0.859 80 V CB 1.619 33.435 31.823 -0.012 0.000 0.988 80 V HN 0.818 nan 8.190 nan 0.000 0.431 81 E N 3.320 123.520 120.200 -0.000 0.000 2.364 81 E HA 0.255 4.585 4.350 -0.033 0.000 0.196 81 E C -0.323 176.280 176.600 0.004 0.000 0.990 81 E CA 0.194 56.600 56.400 0.010 0.000 0.886 81 E CB 1.020 30.736 29.700 0.026 0.000 0.866 81 E HN 0.405 nan 8.360 nan 0.000 0.493 82 L N -0.178 121.029 121.223 -0.027 0.000 2.549 82 L HA 0.562 4.882 4.340 -0.033 0.000 0.259 82 L C -2.041 174.751 176.870 -0.130 0.000 0.934 82 L CA -0.726 54.089 54.840 -0.041 0.000 0.865 82 L CB 1.969 44.029 42.059 0.001 0.000 1.352 82 L HN -0.146 nan 8.230 nan 0.000 0.410 83 A N 4.314 127.055 122.820 -0.132 0.000 2.304 83 A HA 0.783 5.084 4.320 -0.033 0.000 0.314 83 A C -1.304 176.167 177.584 -0.189 0.000 1.187 83 A CA -0.534 51.377 52.037 -0.210 0.000 0.810 83 A CB 1.351 20.230 19.000 -0.201 0.000 1.183 83 A HN 0.554 nan 8.150 nan 0.000 0.487 84 V N 2.522 122.274 119.914 -0.271 0.000 2.347 84 V HA 0.608 4.709 4.120 -0.033 0.000 0.280 84 V C 0.819 176.824 176.094 -0.147 0.000 1.021 84 V CA -0.129 62.057 62.300 -0.191 0.000 0.847 84 V CB 1.478 33.145 31.823 -0.259 0.000 0.990 84 V HN 1.058 nan 8.190 nan 0.000 0.444 85 G N 5.555 114.289 108.800 -0.111 0.000 2.335 85 G HA2 0.701 4.641 3.960 -0.033 0.000 0.314 85 G HA3 0.701 4.641 3.960 -0.033 0.000 0.314 85 G C -0.703 174.145 174.900 -0.087 0.000 1.129 85 G CA -0.438 44.605 45.100 -0.095 0.000 0.912 85 G HN 0.635 nan 8.290 nan 0.000 0.443 86 I N 1.739 122.269 120.570 -0.066 0.000 2.378 86 I HA 0.513 4.664 4.170 -0.033 0.000 0.291 86 I C -0.016 176.102 176.117 0.002 0.000 0.992 86 I CA -0.571 60.690 61.300 -0.065 0.000 1.154 86 I CB 2.086 40.058 38.000 -0.047 0.000 1.315 86 I HN 0.443 nan 8.210 nan 0.000 0.448 87 S N 5.587 121.299 115.700 0.021 0.000 2.652 87 S HA 0.276 4.726 4.470 -0.033 0.000 0.273 87 S C 0.562 175.263 174.600 0.169 0.000 1.172 87 S CA -0.758 57.494 58.200 0.087 0.000 1.009 87 S CB 1.377 64.605 63.200 0.047 0.000 1.094 87 S HN 0.790 nan 8.310 nan 0.000 0.471 88 R N 2.781 123.438 120.500 0.262 0.000 2.096 88 R HA -0.105 4.216 4.340 -0.033 0.000 0.240 88 R C 1.965 178.386 176.300 0.202 0.000 1.139 88 R CA 2.714 59.008 56.100 0.323 0.000 0.952 88 R CB -0.466 29.935 30.300 0.167 0.000 0.854 88 R HN 0.727 nan 8.270 nan 0.000 0.436 89 S N -1.593 114.181 115.700 0.123 0.000 2.446 89 S HA 0.106 4.556 4.470 -0.033 0.000 0.225 89 S C 1.447 176.088 174.600 0.068 0.000 1.016 89 S CA 0.587 58.839 58.200 0.086 0.000 0.943 89 S CB 0.312 63.551 63.200 0.064 0.000 0.786 89 S HN 0.637 nan 8.310 nan 0.000 0.508 90 G N 1.031 109.868 108.800 0.061 0.000 2.143 90 G HA2 -0.201 3.740 3.960 -0.033 0.000 0.248 90 G HA3 -0.201 3.740 3.960 -0.033 0.000 0.248 90 G C 0.405 175.325 174.900 0.033 0.000 0.991 90 G CA 0.464 45.585 45.100 0.035 0.000 0.689 90 G HN 0.526 nan 8.290 nan 0.000 0.522 91 E N -0.147 120.078 120.200 0.042 0.000 2.601 91 E HA 0.100 4.430 4.350 -0.033 0.000 0.219 91 E C 0.601 177.231 176.600 0.050 0.000 0.964 91 E CA 0.228 56.653 56.400 0.041 0.000 1.050 91 E CB 0.391 30.114 29.700 0.038 0.000 1.068 91 E HN 0.384 nan 8.360 nan 0.000 0.496 92 T N 2.170 116.757 114.554 0.055 0.000 2.793 92 T HA 0.012 4.342 4.350 -0.033 0.000 0.289 92 T C 1.387 176.141 174.700 0.090 0.000 0.956 92 T CA 0.461 62.603 62.100 0.071 0.000 1.177 92 T CB 0.859 69.768 68.868 0.068 0.000 0.897 92 T HN 0.013 nan 8.240 nan 0.000 0.533 93 T N 3.799 118.430 114.554 0.128 0.000 2.653 93 T HA -0.197 4.133 4.350 -0.033 0.000 0.268 93 T C 1.909 176.693 174.700 0.140 0.000 1.035 93 T CA 1.627 63.821 62.100 0.158 0.000 1.154 93 T CB -0.192 68.833 68.868 0.261 0.000 0.862 93 T HN 0.688 nan 8.240 nan 0.000 0.441 94 E N 0.071 120.375 120.200 0.174 0.000 2.118 94 E HA -0.107 4.223 4.350 -0.033 0.000 0.195 94 E C 2.104 178.731 176.600 0.044 0.000 0.992 94 E CA 0.818 57.276 56.400 0.097 0.000 0.804 94 E CB -0.224 29.549 29.700 0.122 0.000 0.741 94 E HN 0.339 nan 8.360 nan 0.000 0.458 95 I N 0.743 121.339 120.570 0.043 0.000 2.353 95 I HA -0.197 3.953 4.170 -0.033 0.000 0.248 95 I C 1.793 177.913 176.117 0.005 0.000 1.119 95 I CA 1.152 62.458 61.300 0.009 0.000 1.417 95 I CB -0.001 38.002 38.000 0.004 0.000 1.078 95 I HN 0.065 nan 8.210 nan 0.000 0.421 96 L N -0.636 120.601 121.223 0.022 0.000 2.046 96 L HA -0.211 4.109 4.340 -0.033 0.000 0.208 96 L C 2.517 179.396 176.870 0.015 0.000 1.077 96 L CA 1.317 56.168 54.840 0.017 0.000 0.747 96 L CB -0.834 41.243 42.059 0.030 0.000 0.896 96 L HN 0.241 nan 8.230 nan 0.000 0.432 97 L N -0.245 120.989 121.223 0.019 0.000 2.083 97 L HA -0.179 4.141 4.340 -0.033 0.000 0.209 97 L C 2.904 179.781 176.870 0.011 0.000 1.083 97 L CA 1.104 55.945 54.840 0.002 0.000 0.752 97 L CB -0.706 41.340 42.059 -0.023 0.000 0.899 97 L HN 0.247 nan 8.230 nan 0.000 0.433 98 A N 0.159 122.998 122.820 0.032 0.000 1.873 98 A HA -0.138 4.162 4.320 -0.033 0.000 0.215 98 A C 2.221 179.861 177.584 0.093 0.000 1.186 98 A CA 1.260 53.372 52.037 0.125 0.000 0.616 98 A CB -0.664 18.386 19.000 0.084 0.000 0.823 98 A HN 0.346 nan 8.150 nan 0.000 0.442 99 L N -0.528 120.696 121.223 0.002 0.000 2.131 99 L HA -0.178 4.142 4.340 -0.033 0.000 0.210 99 L C 2.395 179.268 176.870 0.005 0.000 1.092 99 L CA 1.300 56.126 54.840 -0.024 0.000 0.759 99 L CB -0.574 41.458 42.059 -0.044 0.000 0.903 99 L HN 0.489 nan 8.230 nan 0.000 0.435 100 E N 0.281 120.490 120.200 0.015 0.000 2.268 100 E HA -0.186 4.144 4.350 -0.033 0.000 0.195 100 E C 1.645 178.258 176.600 0.022 0.000 0.995 100 E CA 0.778 57.184 56.400 0.011 0.000 0.836 100 E CB 0.075 29.778 29.700 0.006 0.000 0.763 100 E HN 0.477 nan 8.360 nan 0.000 0.491 101 K N 0.247 120.680 120.400 0.055 0.000 2.404 101 K HA 0.163 4.464 4.320 -0.033 0.000 0.194 101 K C 0.388 177.047 176.600 0.099 0.000 1.023 101 K CA 0.157 56.481 56.287 0.061 0.000 1.094 101 K CB 0.560 33.090 32.500 0.049 0.000 0.841 101 K HN 0.067 nan 8.250 nan 0.000 0.523 102 I N 1.183 121.807 120.570 0.091 0.000 2.359 102 I HA 0.073 4.224 4.170 -0.033 0.000 0.294 102 I C 0.267 176.395 176.117 0.018 0.000 0.987 102 I CA -0.453 60.888 61.300 0.068 0.000 1.225 102 I CB 1.648 39.656 38.000 0.014 0.000 1.366 102 I HN 0.014 nan 8.210 nan 0.000 0.466 103 N N 2.987 121.696 118.700 0.015 0.000 2.322 103 N HA 0.023 4.744 4.740 -0.033 0.000 0.181 103 N C 0.331 175.831 175.510 -0.017 0.000 1.088 103 N CA -0.056 52.992 53.050 -0.003 0.000 0.885 103 N CB 0.366 38.854 38.487 0.002 0.000 1.013 103 N HN 0.500 nan 8.380 nan 0.000 0.472 104 V N -0.730 119.174 119.914 -0.015 0.000 3.546 104 V HA 0.255 4.356 4.120 -0.033 0.000 0.296 104 V C 0.748 176.815 176.094 -0.045 0.000 1.082 104 V CA -1.185 61.101 62.300 -0.024 0.000 1.086 104 V CB 0.421 32.234 31.823 -0.017 0.000 1.174 104 V HN -0.058 nan 8.190 nan 0.000 0.464 105 K N 0.995 121.369 120.400 -0.043 0.000 2.469 105 K HA 0.188 4.489 4.320 -0.033 0.000 0.274 105 K C -0.334 176.227 176.600 -0.066 0.000 0.983 105 K CA 0.801 57.045 56.287 -0.071 0.000 0.974 105 K CB 0.043 32.535 32.500 -0.012 0.000 0.913 105 K HN 0.854 nan 8.250 nan 0.000 0.493 106 K N 3.391 123.724 120.400 -0.112 0.000 2.471 106 K HA 0.396 4.696 4.320 -0.033 0.000 0.252 106 K C -1.487 175.112 176.600 -0.001 0.000 0.938 106 K CA -1.040 55.206 56.287 -0.069 0.000 0.796 106 K CB 1.563 34.010 32.500 -0.088 0.000 1.161 106 K HN 0.335 nan 8.250 nan 0.000 0.425 107 L N 1.577 122.850 121.223 0.084 0.000 2.333 107 L HA 0.621 4.941 4.340 -0.033 0.000 0.280 107 L C -0.421 176.478 176.870 0.048 0.000 1.004 107 L CA 0.048 55.000 54.840 0.187 0.000 0.820 107 L CB 1.748 43.944 42.059 0.228 0.000 1.247 107 L HN 0.694 nan 8.230 nan 0.000 0.416 108 G N 5.464 114.285 108.800 0.035 0.000 2.389 108 G HA2 0.657 4.597 3.960 -0.033 0.000 0.328 108 G HA3 0.657 4.597 3.960 -0.033 0.000 0.328 108 G C -1.000 173.840 174.900 -0.100 0.000 1.133 108 G CA -0.529 44.546 45.100 -0.042 0.000 0.891 108 G HN 0.615 nan 8.290 nan 0.000 0.485 109 I N 1.126 121.574 120.570 -0.204 0.000 2.439 109 I HA 0.493 4.644 4.170 -0.033 0.000 0.285 109 I C -0.005 175.764 176.117 -0.580 0.000 1.021 109 I CA -0.389 60.657 61.300 -0.424 0.000 1.091 109 I CB 2.322 40.031 38.000 -0.486 0.000 1.242 109 I HN 0.577 nan 8.210 nan 0.000 0.439 110 T N 1.551 115.756 114.554 -0.581 0.000 2.711 110 T HA 0.246 4.577 4.350 -0.033 0.000 0.302 110 T C 0.643 175.334 174.700 -0.016 0.000 1.373 110 T CA 0.126 62.064 62.100 -0.271 0.000 1.000 110 T CB 1.619 70.447 68.868 -0.068 0.000 1.483 110 T HN 0.672 nan 8.240 nan 0.000 0.499 111 T N -0.420 114.285 114.554 0.251 0.000 3.065 111 T HA 0.338 4.668 4.350 -0.033 0.000 0.252 111 T C 0.662 175.433 174.700 0.119 0.000 1.099 111 T CA -0.109 62.138 62.100 0.245 0.000 1.063 111 T CB -0.193 68.810 68.868 0.225 0.000 0.948 111 T HN 0.813 nan 8.240 nan 0.000 0.506 112 R N -0.086 120.462 120.500 0.080 0.000 2.734 112 R HA 0.518 4.838 4.340 -0.033 0.000 0.271 112 R C -1.309 175.011 176.300 0.032 0.000 1.021 112 R CA -1.003 55.128 56.100 0.053 0.000 0.893 112 R CB 1.029 31.361 30.300 0.054 0.000 1.244 112 R HN 0.129 nan 8.270 nan 0.000 0.464 113 E N 1.426 121.642 120.200 0.026 0.000 2.452 113 E HA 0.151 4.481 4.350 -0.033 0.000 0.261 113 E C -0.853 175.758 176.600 0.019 0.000 0.987 113 E CA 0.549 56.960 56.400 0.018 0.000 0.926 113 E CB 0.561 30.271 29.700 0.017 0.000 0.934 113 E HN 0.679 nan 8.360 nan 0.000 0.452 114 S N 1.751 117.460 115.700 0.015 0.000 2.694 114 S HA 0.167 4.618 4.470 -0.033 0.000 0.273 114 S C 0.579 175.186 174.600 0.012 0.000 1.180 114 S CA -0.432 57.778 58.200 0.017 0.000 0.864 114 S CB 0.983 64.196 63.200 0.022 0.000 1.198 114 S HN 0.366 nan 8.310 nan 0.000 0.499 115 S N 0.287 115.995 115.700 0.015 0.000 2.383 115 S HA -0.102 4.349 4.470 -0.033 0.000 0.229 115 S C 1.778 176.381 174.600 0.005 0.000 1.030 115 S CA 1.664 59.871 58.200 0.012 0.000 1.002 115 S CB -0.784 62.427 63.200 0.018 0.000 0.829 115 S HN 0.619 nan 8.310 nan 0.000 0.467 116 L N 2.222 123.448 121.223 0.005 0.000 1.994 116 L HA -0.131 4.189 4.340 -0.033 0.000 0.208 116 L C 2.663 179.526 176.870 -0.012 0.000 1.071 116 L CA 2.554 57.391 54.840 -0.006 0.000 0.745 116 L CB -1.608 40.445 42.059 -0.009 0.000 0.892 116 L HN 0.492 nan 8.230 nan 0.000 0.431 117 T N -2.858 111.691 114.554 -0.008 0.000 2.803 117 T HA -0.240 4.090 4.350 -0.033 0.000 0.269 117 T C 2.004 176.700 174.700 -0.008 0.000 1.052 117 T CA 1.503 63.600 62.100 -0.006 0.000 1.136 117 T CB -0.580 68.288 68.868 0.000 0.000 0.864 117 T HN 0.397 nan 8.240 nan 0.000 0.467 118 R N 1.044 121.540 120.500 -0.006 0.000 2.237 118 R HA 0.197 4.518 4.340 -0.033 0.000 0.219 118 R C 2.303 178.592 176.300 -0.018 0.000 1.080 118 R CA 1.399 57.493 56.100 -0.009 0.000 0.995 118 R CB -0.393 29.905 30.300 -0.003 0.000 0.875 118 R HN 0.705 nan 8.270 nan 0.000 0.462 119 M N -2.819 116.769 119.600 -0.021 0.000 2.346 119 M HA 0.314 4.774 4.480 -0.033 0.000 0.280 119 M C -0.283 175.989 176.300 -0.047 0.000 1.075 119 M CA -0.177 55.105 55.300 -0.030 0.000 0.989 119 M CB 0.752 33.340 32.600 -0.021 0.000 1.447 119 M HN -0.179 nan 8.290 nan 0.000 0.511 120 C N 1.243 120.513 119.300 -0.050 0.000 2.349 120 C HA 0.367 4.807 4.460 -0.033 0.000 0.361 120 C C 1.456 176.371 174.990 -0.126 0.000 1.189 120 C CA -0.488 58.486 59.018 -0.074 0.000 2.155 120 C CB 1.705 29.425 27.740 -0.033 0.000 2.336 120 C HN 0.522 nan 8.230 nan 0.000 0.540 121 D N -0.271 119.973 120.400 -0.260 0.000 2.224 121 D HA 0.027 4.648 4.640 -0.033 0.000 0.205 121 D C -0.463 175.581 176.300 -0.426 0.000 0.965 121 D CA 1.709 55.430 54.000 -0.464 0.000 0.852 121 D CB 0.231 40.543 40.800 -0.814 0.000 0.947 121 D HN 0.719 nan 8.370 nan 0.000 0.494 122 Y N -2.293 117.993 120.300 -0.022 0.000 2.702 122 Y HA 0.537 5.067 4.550 -0.033 0.000 0.336 122 Y C -0.833 175.049 175.900 -0.029 0.000 1.203 122 Y CA -1.756 56.330 58.100 -0.022 0.000 1.072 122 Y CB 0.690 39.139 38.460 -0.018 0.000 1.327 122 Y HN -0.396 nan 8.280 nan 0.000 0.456 123 S N 0.573 116.381 115.700 0.181 0.000 2.607 123 S HA 0.704 5.154 4.470 -0.033 0.000 0.273 123 S C -1.577 173.027 174.600 0.007 0.000 1.148 123 S CA -1.011 57.230 58.200 0.068 0.000 0.833 123 S CB 1.819 65.030 63.200 0.018 0.000 1.130 123 S HN 0.624 nan 8.310 nan 0.000 0.470 124 L N 2.220 123.419 121.223 -0.040 0.000 2.297 124 L HA 0.456 4.776 4.340 -0.033 0.000 0.277 124 L C -0.971 175.843 176.870 -0.095 0.000 1.040 124 L CA -0.641 54.164 54.840 -0.058 0.000 0.867 124 L CB 0.897 42.921 42.059 -0.058 0.000 1.244 124 L HN 0.342 nan 8.230 nan 0.000 0.433 125 V N 4.667 124.558 119.914 -0.039 0.000 2.304 125 V HA 0.141 4.241 4.120 -0.033 0.000 0.262 125 V C 0.360 176.475 176.094 0.036 0.000 1.061 125 V CA -0.406 61.885 62.300 -0.016 0.000 0.872 125 V CB 1.311 33.137 31.823 0.006 0.000 1.077 125 V HN 0.379 nan 8.190 nan 0.000 0.480 126 V N 8.375 128.339 119.914 0.084 0.000 2.334 126 V HA 0.251 4.352 4.120 -0.033 0.000 0.267 126 V C -1.308 174.904 176.094 0.197 0.000 1.040 126 V CA -1.472 60.935 62.300 0.178 0.000 0.866 126 V CB 1.457 33.470 31.823 0.316 0.000 1.019 126 V HN 0.689 nan 8.190 nan 0.000 0.468 127 P HA 0.057 nan 4.420 nan 0.000 0.262 127 P C 0.288 177.635 177.300 0.078 0.000 1.647 127 P CA 0.114 63.271 63.100 0.096 0.000 0.865 127 P CB 0.080 31.826 31.700 0.076 0.000 1.834 128 A N 2.182 125.016 122.820 0.024 0.000 3.056 128 A HA 0.255 4.555 4.320 -0.033 0.000 0.274 128 A C 0.684 178.233 177.584 -0.058 0.000 1.661 128 A CA -0.557 51.390 52.037 -0.151 0.000 1.363 128 A CB -0.731 17.907 19.000 -0.604 0.000 1.139 128 A HN 0.123 nan 8.150 nan 0.000 0.598 129 I N 1.219 121.852 120.570 0.104 0.000 2.683 129 I HA 0.060 4.210 4.170 -0.033 0.000 0.286 129 I C 0.499 176.714 176.117 0.164 0.000 1.175 129 I CA 0.807 62.173 61.300 0.111 0.000 1.429 129 I CB -0.490 37.564 38.000 0.089 0.000 1.371 129 I HN 0.567 nan 8.210 nan 0.000 0.569 130 E N 5.087 125.352 120.200 0.107 0.000 2.275 130 E HA 0.301 4.631 4.350 -0.033 0.000 0.270 130 E C -0.119 176.513 176.600 0.052 0.000 0.882 130 E CA -0.454 56.003 56.400 0.095 0.000 0.758 130 E CB 2.047 31.805 29.700 0.097 0.000 1.195 130 E HN 0.493 nan 8.360 nan 0.000 0.419 131 E N 0.788 121.008 120.200 0.034 0.000 2.415 131 E HA 0.022 4.352 4.350 -0.033 0.000 0.197 131 E C 0.506 177.117 176.600 0.019 0.000 1.007 131 E CA 0.012 56.426 56.400 0.023 0.000 0.890 131 E CB 0.723 30.431 29.700 0.013 0.000 0.891 131 E HN 0.226 nan 8.360 nan 0.000 0.496 132 S N 0.245 115.955 115.700 0.017 0.000 2.572 132 S HA 0.019 4.470 4.470 -0.033 0.000 0.279 132 S C 1.370 175.983 174.600 0.022 0.000 1.341 132 S CA -0.471 57.738 58.200 0.016 0.000 1.043 132 S CB 1.320 64.527 63.200 0.012 0.000 0.887 132 S HN -0.038 nan 8.310 nan 0.000 0.516 133 V N 4.562 124.488 119.914 0.020 0.000 2.626 133 V HA -0.040 4.061 4.120 -0.033 0.000 0.252 133 V C 0.671 176.781 176.094 0.028 0.000 1.067 133 V CA 0.981 63.295 62.300 0.023 0.000 1.081 133 V CB -0.228 31.607 31.823 0.019 0.000 0.686 133 V HN 0.689 nan 8.190 nan 0.000 0.468 134 V N 1.579 121.508 119.914 0.027 0.000 2.432 134 V HA 0.219 4.320 4.120 -0.033 0.000 0.275 134 V C 0.162 176.272 176.094 0.026 0.000 1.043 134 V CA -0.180 62.137 62.300 0.028 0.000 0.925 134 V CB 1.288 33.127 31.823 0.027 0.000 0.985 134 V HN 0.412 nan 8.190 nan 0.000 0.466 135 M N 5.427 125.044 119.600 0.029 0.000 2.219 135 M HA 0.208 4.668 4.480 -0.033 0.000 0.353 135 M C 0.823 177.134 176.300 0.019 0.000 1.304 135 M CA 0.490 55.806 55.300 0.026 0.000 1.115 135 M CB 0.903 33.532 32.600 0.047 0.000 1.664 135 M HN 1.031 nan 8.290 nan 0.000 0.459 136 T N -0.119 114.458 114.554 0.039 0.000 2.964 136 T HA 0.115 4.446 4.350 -0.033 0.000 0.161 136 T C 1.548 176.306 174.700 0.097 0.000 0.859 136 T CA 0.280 62.404 62.100 0.042 0.000 1.015 136 T CB -0.667 68.218 68.868 0.028 0.000 2.138 136 T HN 0.773 nan 8.240 nan 0.000 0.367 137 H N 2.144 121.185 119.070 -0.048 0.000 2.518 137 H HA 0.075 4.590 4.556 -0.069 0.000 0.289 137 H C 1.989 177.276 175.328 -0.068 0.000 1.051 137 H CA 1.845 57.874 56.048 -0.033 0.000 1.280 137 H CB -0.975 28.767 29.762 -0.032 0.000 1.380 137 H HN 0.562 nan 8.280 nan 0.000 0.566 138 S N 0.040 115.487 115.700 -0.422 0.000 2.402 138 S HA -0.151 4.299 4.470 -0.033 0.000 0.229 138 S C 2.077 176.252 174.600 -0.709 0.000 1.021 138 S CA 0.614 58.358 58.200 -0.760 0.000 0.974 138 S CB -1.012 61.702 63.200 -0.810 0.000 0.800 138 S HN 0.391 nan 8.310 nan 0.000 0.484 139 F N 3.362 123.064 119.950 -0.413 0.000 2.075 139 F HA -0.084 4.438 4.527 -0.009 0.000 0.297 139 F C 2.444 178.222 175.800 -0.035 0.000 1.113 139 F CA 1.990 59.873 58.000 -0.195 0.000 1.218 139 F CB -1.054 37.888 39.000 -0.097 0.000 0.984 139 F HN 0.191 nan 8.300 nan 0.000 0.472 140 T N -0.639 114.112 114.554 0.329 0.000 2.746 140 T HA -0.155 4.175 4.350 -0.033 0.000 0.267 140 T C 2.166 177.017 174.700 0.251 0.000 1.039 140 T CA 1.609 63.896 62.100 0.312 0.000 1.142 140 T CB -0.531 68.469 68.868 0.220 0.000 0.866 140 T HN 0.237 nan 8.240 nan 0.000 0.444 141 S N 1.071 116.838 115.700 0.113 0.000 2.368 141 S HA 0.013 4.464 4.470 -0.033 0.000 0.224 141 S C 1.691 176.476 174.600 0.308 0.000 1.029 141 S CA 0.698 58.993 58.200 0.158 0.000 0.988 141 S CB -0.408 62.793 63.200 0.002 0.000 0.838 141 S HN 0.314 nan 8.310 nan 0.000 0.462 142 F N 0.854 120.835 119.950 0.052 0.000 2.102 142 F HA -0.042 4.486 4.527 0.002 0.000 0.298 142 F C 2.241 178.068 175.800 0.045 0.000 1.105 142 F CA 0.196 58.205 58.000 0.013 0.000 1.239 142 F CB -1.486 37.472 39.000 -0.069 0.000 0.991 142 F HN 0.220 nan 8.300 nan 0.000 0.474 143 Y N -0.181 120.196 120.300 0.129 0.000 2.097 143 Y HA -0.310 4.221 4.550 -0.033 0.000 0.282 143 Y C 2.542 178.527 175.900 0.142 0.000 1.152 143 Y CA 1.555 59.691 58.100 0.060 0.000 1.136 143 Y CB -1.118 37.353 38.460 0.018 0.000 0.975 143 Y HN -0.002 nan 8.280 nan 0.000 0.498 144 F N 0.445 120.379 119.950 -0.027 0.000 2.134 144 F HA -0.147 4.361 4.527 -0.031 0.000 0.299 144 F C 2.361 178.061 175.800 -0.166 0.000 1.097 144 F CA 1.509 59.422 58.000 -0.145 0.000 1.264 144 F CB -1.016 37.981 39.000 -0.004 0.000 1.001 144 F HN 0.110 nan 8.300 nan 0.000 0.479 145 A N -0.646 122.122 122.820 -0.086 0.000 1.883 145 A HA -0.286 4.014 4.320 -0.033 0.000 0.217 145 A C 2.175 179.607 177.584 -0.253 0.000 1.186 145 A CA 1.871 53.817 52.037 -0.152 0.000 0.624 145 A CB -1.731 17.303 19.000 0.057 0.000 0.822 145 A HN 0.577 nan 8.150 nan 0.000 0.444 146 Y N -0.369 119.773 120.300 -0.265 0.000 2.242 146 Y HA -0.103 4.426 4.550 -0.034 0.000 0.291 146 Y C 2.042 177.705 175.900 -0.395 0.000 1.137 146 Y CA 1.559 59.501 58.100 -0.263 0.000 1.181 146 Y CB -0.199 38.158 38.460 -0.171 0.000 0.989 146 Y HN 0.262 nan 8.280 nan 0.000 0.527 147 L N 0.393 121.334 121.223 -0.471 0.000 2.042 147 L HA -0.243 4.077 4.340 -0.033 0.000 0.210 147 L C 2.162 178.617 176.870 -0.691 0.000 1.076 147 L CA 1.844 56.340 54.840 -0.573 0.000 0.749 147 L CB -0.901 40.741 42.059 -0.695 0.000 0.893 147 L HN 0.248 nan 8.230 nan 0.000 0.432 148 Q N -0.813 118.407 119.800 -0.966 0.000 2.050 148 Q HA -0.198 4.122 4.340 -0.033 0.000 0.202 148 Q C 2.304 177.631 176.000 -1.122 0.000 0.980 148 Q CA 1.786 56.793 55.803 -1.327 0.000 0.840 148 Q CB -0.644 26.814 28.738 -2.135 0.000 0.898 148 Q HN 0.484 nan 8.270 nan 0.000 0.424 149 L N 0.639 121.393 121.223 -0.781 0.000 2.083 149 L HA -0.154 4.167 4.340 -0.033 0.000 0.209 149 L C 2.182 178.800 176.870 -0.420 0.000 1.083 149 L CA 1.197 55.835 54.840 -0.337 0.000 0.752 149 L CB -0.681 41.177 42.059 -0.335 0.000 0.899 149 L HN 0.171 nan 8.230 nan 0.000 0.433 150 L N -0.561 120.258 121.223 -0.673 0.000 2.027 150 L HA -0.165 4.156 4.340 -0.033 0.000 0.206 150 L C 2.684 179.198 176.870 -0.594 0.000 1.074 150 L CA 1.647 56.059 54.840 -0.713 0.000 0.745 150 L CB -0.551 41.117 42.059 -0.651 0.000 0.898 150 L HN 0.197 nan 8.230 nan 0.000 0.433 151 R N -1.872 118.340 120.500 -0.479 0.000 2.083 151 R HA -0.240 4.080 4.340 -0.033 0.000 0.237 151 R C 2.303 178.504 176.300 -0.164 0.000 1.137 151 R CA 2.003 57.877 56.100 -0.376 0.000 0.951 151 R CB -0.861 29.228 30.300 -0.352 0.000 0.851 151 R HN 0.406 nan 8.270 nan 0.000 0.434 152 Y N 1.450 121.612 120.300 -0.230 0.000 2.128 152 Y HA -0.228 4.302 4.550 -0.032 0.000 0.284 152 Y C 2.416 178.291 175.900 -0.042 0.000 1.154 152 Y CA 1.702 59.767 58.100 -0.059 0.000 1.149 152 Y CB -0.237 38.294 38.460 0.119 0.000 0.976 152 Y HN -0.054 nan 8.280 nan 0.000 0.505 153 S N -0.831 114.863 115.700 -0.011 0.000 2.399 153 S HA -0.177 4.273 4.470 -0.033 0.000 0.231 153 S C 1.139 175.831 174.600 0.154 0.000 1.022 153 S CA 1.134 59.329 58.200 -0.010 0.000 0.983 153 S CB -0.466 62.706 63.200 -0.046 0.000 0.803 153 S HN 0.486 nan 8.310 nan 0.000 0.480 154 Y N 0.840 121.056 120.300 -0.140 0.000 2.470 154 Y HA 0.343 4.875 4.550 -0.030 0.000 0.284 154 Y C 1.749 177.568 175.900 -0.136 0.000 1.188 154 Y CA -0.837 57.189 58.100 -0.123 0.000 1.269 154 Y CB -0.733 37.657 38.460 -0.117 0.000 1.094 154 Y HN 0.309 nan 8.280 nan 0.000 0.518 155 G N 0.475 109.258 108.800 -0.028 0.000 2.143 155 G HA2 -0.269 3.672 3.960 -0.033 0.000 0.248 155 G HA3 -0.269 3.672 3.960 -0.033 0.000 0.248 155 G C -0.022 174.843 174.900 -0.059 0.000 0.991 155 G CA 0.124 45.176 45.100 -0.081 0.000 0.689 155 G HN 0.282 nan 8.290 nan 0.000 0.522 156 L N 1.190 122.376 121.223 -0.062 0.000 2.375 156 L HA 0.551 4.871 4.340 -0.033 0.000 0.268 156 L C -1.294 175.558 176.870 -0.030 0.000 1.058 156 L CA -2.359 52.444 54.840 -0.062 0.000 0.803 156 L CB 1.180 43.157 42.059 -0.137 0.000 1.212 156 L HN -0.038 nan 8.230 nan 0.000 0.451 157 P HA 0.178 nan 4.420 nan 0.000 0.274 157 P C -2.665 174.644 177.300 0.015 0.000 1.231 157 P CA -1.291 61.825 63.100 0.026 0.000 0.790 157 P CB 0.056 31.772 31.700 0.026 0.000 0.951 158 P HA 0.187 nan 4.420 nan 0.000 0.274 158 P C -0.132 177.175 177.300 0.012 0.000 1.231 158 P CA -0.069 63.036 63.100 0.008 0.000 0.790 158 P CB 0.821 32.586 31.700 0.107 0.000 0.951 159 L N 1.964 123.178 121.223 -0.015 0.000 2.439 159 L HA 0.253 4.573 4.340 -0.033 0.000 0.261 159 L C 1.343 178.305 176.870 0.152 0.000 1.153 159 L CA -0.472 54.421 54.840 0.089 0.000 0.808 159 L CB 0.039 42.201 42.059 0.172 0.000 1.126 159 L HN 0.427 nan 8.230 nan 0.000 0.460 160 N N 1.052 119.833 118.700 0.134 0.000 2.439 160 N HA 0.136 4.856 4.740 -0.033 0.000 0.243 160 N C 0.530 176.105 175.510 0.109 0.000 1.088 160 N CA 0.116 53.233 53.050 0.112 0.000 0.940 160 N CB 1.648 40.175 38.487 0.068 0.000 1.180 160 N HN 0.752 nan 8.380 nan 0.000 0.505 161 A N 3.614 126.532 122.820 0.163 0.000 1.908 161 A HA -0.100 4.200 4.320 -0.033 0.000 0.218 161 A C 1.975 179.521 177.584 -0.064 0.000 1.181 161 A CA 1.903 53.965 52.037 0.041 0.000 0.627 161 A CB -0.928 18.190 19.000 0.198 0.000 0.818 161 A HN 0.669 nan 8.150 nan 0.000 0.445 162 G N -0.742 108.059 108.800 0.001 0.000 2.422 162 G HA2 -0.259 3.682 3.960 -0.033 0.000 0.218 162 G HA3 -0.259 3.682 3.960 -0.033 0.000 0.218 162 G C 1.493 176.377 174.900 -0.027 0.000 1.146 162 G CA 1.096 46.188 45.100 -0.012 0.000 0.769 162 G HN 0.672 nan 8.290 nan 0.000 0.547 163 E N -0.044 120.147 120.200 -0.015 0.000 2.072 163 E HA -0.057 4.274 4.350 -0.033 0.000 0.191 163 E C 2.502 179.080 176.600 -0.038 0.000 0.985 163 E CA 0.563 56.955 56.400 -0.013 0.000 0.801 163 E CB -0.143 29.563 29.700 0.011 0.000 0.750 163 E HN 0.519 nan 8.360 nan 0.000 0.452 164 I N 0.366 120.888 120.570 -0.081 0.000 2.315 164 I HA -0.220 3.931 4.170 -0.033 0.000 0.248 164 I C 2.680 178.709 176.117 -0.146 0.000 1.117 164 I CA 0.793 62.014 61.300 -0.132 0.000 1.404 164 I CB -0.279 37.555 38.000 -0.277 0.000 1.071 164 I HN 0.121 nan 8.210 nan 0.000 0.419 165 S N 0.930 116.531 115.700 -0.165 0.000 2.368 165 S HA -0.263 4.188 4.470 -0.033 0.000 0.225 165 S C 2.153 176.717 174.600 -0.060 0.000 1.030 165 S CA 1.760 59.891 58.200 -0.116 0.000 0.999 165 S CB -0.184 62.959 63.200 -0.095 0.000 0.844 165 S HN 0.359 nan 8.310 nan 0.000 0.459 166 K N 0.494 120.866 120.400 -0.046 0.000 2.097 166 K HA 0.006 4.307 4.320 -0.033 0.000 0.206 166 K C 2.117 178.704 176.600 -0.021 0.000 1.049 166 K CA 1.137 57.407 56.287 -0.027 0.000 0.933 166 K CB -0.508 31.980 32.500 -0.020 0.000 0.717 166 K HN 0.391 nan 8.250 nan 0.000 0.442 167 A N 0.822 123.629 122.820 -0.023 0.000 1.933 167 A HA -0.159 4.141 4.320 -0.033 0.000 0.218 167 A C 2.154 179.734 177.584 -0.006 0.000 1.175 167 A CA 2.224 54.255 52.037 -0.010 0.000 0.628 167 A CB -1.111 17.886 19.000 -0.005 0.000 0.814 167 A HN 0.645 nan 8.150 nan 0.000 0.444 168 T N -2.238 112.307 114.554 -0.015 0.000 2.995 168 T HA -0.051 4.280 4.350 -0.033 0.000 0.269 168 T C 1.459 176.161 174.700 0.003 0.000 1.091 168 T CA 1.296 63.394 62.100 -0.003 0.000 1.128 168 T CB -0.318 68.546 68.868 -0.006 0.000 0.891 168 T HN 0.638 nan 8.240 nan 0.000 0.492 169 E N 0.918 121.114 120.200 -0.006 0.000 2.106 169 E HA -0.065 4.265 4.350 -0.033 0.000 0.192 169 E C 2.278 178.878 176.600 0.000 0.000 0.984 169 E CA 0.649 57.045 56.400 -0.007 0.000 0.806 169 E CB 0.004 29.695 29.700 -0.016 0.000 0.750 169 E HN 0.314 nan 8.360 nan 0.000 0.458 170 K N 0.682 121.086 120.400 0.006 0.000 2.097 170 K HA -0.031 4.270 4.320 -0.033 0.000 0.206 170 K C 2.277 178.937 176.600 0.099 0.000 1.049 170 K CA 0.784 57.083 56.287 0.019 0.000 0.933 170 K CB -0.372 32.144 32.500 0.025 0.000 0.717 170 K HN -0.029 nan 8.250 nan 0.000 0.442 171 S N 1.745 117.505 115.700 0.100 0.000 2.368 171 S HA -0.065 4.385 4.470 -0.033 0.000 0.225 171 S C 2.030 176.738 174.600 0.181 0.000 1.030 171 S CA 0.971 59.261 58.200 0.149 0.000 0.999 171 S CB -0.275 62.946 63.200 0.033 0.000 0.844 171 S HN 0.214 nan 8.310 nan 0.000 0.459 172 L N 1.358 122.632 121.223 0.086 0.000 2.265 172 L HA -0.094 4.227 4.340 -0.033 0.000 0.215 172 L C 2.191 179.091 176.870 0.050 0.000 1.117 172 L CA 0.990 55.868 54.840 0.064 0.000 0.782 172 L CB -0.642 41.430 42.059 0.021 0.000 0.914 172 L HN 0.374 nan 8.230 nan 0.000 0.441 173 E N -0.760 119.444 120.200 0.005 0.000 2.409 173 E HA -0.176 4.155 4.350 -0.033 0.000 0.198 173 E C 1.222 177.731 176.600 -0.152 0.000 1.024 173 E CA 0.747 57.085 56.400 -0.104 0.000 0.861 173 E CB 0.030 29.610 29.700 -0.201 0.000 0.788 173 E HN 0.534 nan 8.360 nan 0.000 0.521 174 Y N 0.860 121.156 120.300 -0.006 0.000 2.490 174 Y HA 0.002 4.529 4.550 -0.038 0.000 0.281 174 Y C 2.097 178.030 175.900 0.056 0.000 1.174 174 Y CA 0.212 58.328 58.100 0.028 0.000 1.295 174 Y CB 0.088 38.565 38.460 0.028 0.000 1.062 174 Y HN 0.081 nan 8.280 nan 0.000 0.522 175 E N 1.188 121.472 120.200 0.140 0.000 2.070 175 E HA -0.332 3.998 4.350 -0.033 0.000 0.197 175 E C 2.386 178.966 176.600 -0.032 0.000 1.004 175 E CA 1.704 58.154 56.400 0.084 0.000 0.805 175 E CB -0.031 29.723 29.700 0.090 0.000 0.744 175 E HN 0.464 nan 8.360 nan 0.000 0.451 176 R N -0.791 119.701 120.500 -0.013 0.000 2.073 176 R HA -0.219 4.101 4.340 -0.033 0.000 0.234 176 R C 2.413 178.702 176.300 -0.018 0.000 1.134 176 R CA 1.700 57.768 56.100 -0.054 0.000 0.952 176 R CB -0.595 29.696 30.300 -0.015 0.000 0.850 176 R HN 0.305 nan 8.270 nan 0.000 0.433 177 Y N 1.238 121.510 120.300 -0.047 0.000 2.128 177 Y HA -0.214 4.312 4.550 -0.039 0.000 0.284 177 Y C 1.938 177.799 175.900 -0.066 0.000 1.154 177 Y CA 1.967 60.061 58.100 -0.011 0.000 1.149 177 Y CB -0.234 38.295 38.460 0.115 0.000 0.976 177 Y HN 0.061 nan 8.280 nan 0.000 0.505 178 I N -0.253 120.315 120.570 -0.003 0.000 2.179 178 I HA -0.321 3.830 4.170 -0.033 0.000 0.242 178 I C 2.708 178.677 176.117 -0.247 0.000 1.088 178 I CA 1.701 62.928 61.300 -0.120 0.000 1.357 178 I CB -0.483 37.534 38.000 0.028 0.000 1.051 178 I HN 0.129 nan 8.210 nan 0.000 0.409 179 R N 1.338 121.598 120.500 -0.399 0.000 2.091 179 R HA -0.202 4.118 4.340 -0.033 0.000 0.238 179 R C 2.062 178.178 176.300 -0.307 0.000 1.136 179 R CA 1.764 57.516 56.100 -0.581 0.000 0.959 179 R CB -0.135 29.654 30.300 -0.852 0.000 0.856 179 R HN 0.418 nan 8.270 nan 0.000 0.437 180 E N 0.113 120.156 120.200 -0.261 0.000 2.204 180 E HA -0.161 4.170 4.350 -0.033 0.000 0.194 180 E C 2.038 178.492 176.600 -0.243 0.000 0.989 180 E CA 1.093 57.371 56.400 -0.203 0.000 0.824 180 E CB -0.041 29.567 29.700 -0.154 0.000 0.756 180 E HN 0.466 nan 8.360 nan 0.000 0.477 181 I N 0.668 121.005 120.570 -0.388 0.000 2.202 181 I HA -0.234 3.916 4.170 -0.033 0.000 0.242 181 I C 2.331 178.348 176.117 -0.166 0.000 1.091 181 I CA 0.775 61.782 61.300 -0.489 0.000 1.368 181 I CB -0.145 37.410 38.000 -0.741 0.000 1.058 181 I HN -0.025 nan 8.210 nan 0.000 0.410 182 V N 0.856 120.707 119.914 -0.105 0.000 2.407 182 V HA -0.259 3.842 4.120 -0.033 0.000 0.248 182 V C 2.207 178.261 176.094 -0.068 0.000 1.055 182 V CA 1.863 64.148 62.300 -0.024 0.000 1.049 182 V CB -0.674 31.136 31.823 -0.022 0.000 0.662 182 V HN 0.464 nan 8.190 nan 0.000 0.455 183 E N -0.372 119.783 120.200 -0.076 0.000 2.285 183 E HA -0.083 4.247 4.350 -0.033 0.000 0.194 183 E C 2.257 178.848 176.600 -0.016 0.000 0.997 183 E CA 1.167 57.534 56.400 -0.055 0.000 0.845 183 E CB -0.020 29.645 29.700 -0.059 0.000 0.782 183 E HN 0.517 nan 8.360 nan 0.000 0.491 184 S N 0.291 115.998 115.700 0.012 0.000 2.427 184 S HA 0.049 4.499 4.470 -0.033 0.000 0.224 184 S C 0.197 174.920 174.600 0.205 0.000 1.047 184 S CA -0.026 58.224 58.200 0.084 0.000 0.953 184 S CB 0.188 63.438 63.200 0.083 0.000 0.824 184 S HN 0.153 nan 8.310 nan 0.000 0.502 185 F N 3.413 123.392 119.950 0.048 0.000 2.325 185 F HA 0.428 4.934 4.527 -0.035 0.000 0.369 185 F C -0.579 175.300 175.800 0.131 0.000 1.095 185 F CA -2.279 55.796 58.000 0.126 0.000 1.082 185 F CB 0.675 39.803 39.000 0.213 0.000 1.289 185 F HN -0.127 nan 8.300 nan 0.000 0.462 186 D N 7.393 127.678 120.400 -0.191 0.000 2.608 186 D HA 0.057 4.678 4.640 -0.033 0.000 0.224 186 D C -0.165 175.784 176.300 -0.584 0.000 1.123 186 D CA -0.215 53.561 54.000 -0.373 0.000 1.030 186 D CB -0.790 39.899 40.800 -0.186 0.000 1.093 186 D HN 0.245 nan 8.370 nan 0.000 0.497 187 F N -0.208 119.231 119.950 -0.851 0.000 2.506 187 F HA 0.260 4.762 4.527 -0.041 0.000 0.351 187 F C 1.214 176.959 175.800 -0.091 0.000 1.136 187 F CA -0.475 57.098 58.000 -0.711 0.000 1.298 187 F CB 0.629 39.246 39.000 -0.638 0.000 1.145 187 F HN -0.046 nan 8.300 nan 0.000 0.593 188 Q N 1.307 121.152 119.800 0.075 0.000 2.396 188 Q HA 0.122 4.442 4.340 -0.033 0.000 0.209 188 Q C -0.354 175.532 176.000 -0.191 0.000 0.906 188 Q CA 0.351 56.173 55.803 0.032 0.000 0.927 188 Q CB -0.114 28.611 28.738 -0.020 0.000 1.069 188 Q HN 0.900 nan 8.270 nan 0.000 0.523 189 N N -0.396 118.275 118.700 -0.048 0.000 2.825 189 N HA 0.443 5.164 4.740 -0.033 0.000 0.253 189 N C -1.412 174.116 175.510 0.029 0.000 1.426 189 N CA -0.655 52.199 53.050 -0.328 0.000 0.851 189 N CB 1.922 39.757 38.487 -1.088 0.000 1.470 189 N HN 0.009 nan 8.380 nan 0.000 0.517 190 I N -0.277 120.251 120.570 -0.070 0.000 2.913 190 I HA 0.556 4.707 4.170 -0.033 0.000 0.302 190 I C -1.577 174.372 176.117 -0.280 0.000 1.246 190 I CA -0.971 60.212 61.300 -0.195 0.000 1.010 190 I CB 2.104 40.008 38.000 -0.161 0.000 1.259 190 I HN 0.576 nan 8.210 nan 0.000 0.434 191 I N 6.036 126.355 120.570 -0.419 0.000 2.499 191 I HA 0.371 4.522 4.170 -0.033 0.000 0.288 191 I C -1.348 174.513 176.117 -0.426 0.000 1.048 191 I CA -0.420 60.711 61.300 -0.283 0.000 1.062 191 I CB 1.852 39.743 38.000 -0.182 0.000 1.238 191 I HN 0.312 nan 8.210 nan 0.000 0.426 192 F N 6.242 126.129 119.950 -0.105 0.000 2.421 192 F HA 0.615 5.134 4.527 -0.014 0.000 0.337 192 F C -0.134 175.622 175.800 -0.073 0.000 1.105 192 F CA -0.485 57.451 58.000 -0.108 0.000 1.049 192 F CB 1.372 40.298 39.000 -0.123 0.000 1.139 192 F HN 0.108 nan 8.300 nan 0.000 0.479 193 L N 2.391 123.680 121.223 0.109 0.000 2.381 193 L HA 0.947 5.267 4.340 -0.033 0.000 0.268 193 L C -0.076 176.825 176.870 0.052 0.000 0.997 193 L CA -0.722 54.162 54.840 0.072 0.000 0.818 193 L CB 2.216 44.285 42.059 0.017 0.000 1.310 193 L HN 0.768 nan 8.230 nan 0.000 0.416 194 G N 0.289 109.120 108.800 0.051 0.000 2.667 194 G HA2 0.485 4.425 3.960 -0.033 0.000 0.294 194 G HA3 0.485 4.425 3.960 -0.033 0.000 0.294 194 G C -2.059 172.867 174.900 0.043 0.000 1.467 194 G CA -0.335 44.776 45.100 0.019 0.000 0.852 194 G HN 0.445 nan 8.290 nan 0.000 0.521 195 S N -0.590 115.125 115.700 0.026 0.000 2.568 195 S HA 0.829 5.280 4.470 -0.033 0.000 0.293 195 S C 1.006 175.638 174.600 0.054 0.000 1.089 195 S CA 1.257 59.485 58.200 0.047 0.000 0.945 195 S CB 1.115 64.365 63.200 0.084 0.000 1.077 195 S HN 2.686 nan 8.310 nan 0.000 0.485 196 G N 2.989 111.830 108.800 0.068 0.000 2.583 196 G HA2 -0.262 3.679 3.960 -0.033 0.000 0.292 196 G HA3 -0.262 3.679 3.960 -0.033 0.000 0.292 196 G C 0.779 175.704 174.900 0.042 0.000 1.203 196 G CA 0.406 45.539 45.100 0.055 0.000 0.987 196 G HN 0.959 nan 8.290 nan 0.000 0.554 197 L N 0.469 121.687 121.223 -0.007 0.000 2.261 197 L HA 0.033 4.354 4.340 -0.033 0.000 0.216 197 L C 2.805 179.608 176.870 -0.113 0.000 1.114 197 L CA 0.962 55.770 54.840 -0.054 0.000 0.777 197 L CB -0.454 41.572 42.059 -0.055 0.000 0.910 197 L HN 0.417 nan 8.230 nan 0.000 0.440 198 L N -1.795 119.356 121.223 -0.120 0.000 2.554 198 L HA -0.154 4.167 4.340 -0.033 0.000 0.226 198 L C 2.379 179.190 176.870 -0.099 0.000 1.137 198 L CA 0.160 54.880 54.840 -0.199 0.000 0.863 198 L CB -0.391 41.499 42.059 -0.282 0.000 0.985 198 L HN 0.232 nan 8.230 nan 0.000 0.451 199 Y N 2.122 122.331 120.300 -0.152 0.000 2.163 199 Y HA -0.065 4.469 4.550 -0.027 0.000 0.288 199 Y C -0.606 175.167 175.900 -0.211 0.000 1.136 199 Y CA 0.667 58.679 58.100 -0.147 0.000 1.147 199 Y CB -1.452 36.953 38.460 -0.091 0.000 0.987 199 Y HN 0.087 nan 8.280 nan 0.000 0.509 200 P HA -0.144 nan 4.420 nan 0.000 0.220 200 P C 1.949 178.987 177.300 -0.437 0.000 1.148 200 P CA 1.720 64.518 63.100 -0.504 0.000 0.803 200 P CB 0.031 31.586 31.700 -0.242 0.000 0.782 201 V N -0.036 119.676 119.914 -0.336 0.000 2.427 201 V HA -0.205 3.895 4.120 -0.033 0.000 0.248 201 V C 2.399 178.233 176.094 -0.433 0.000 1.051 201 V CA 2.100 64.186 62.300 -0.357 0.000 1.048 201 V CB -1.626 30.024 31.823 -0.289 0.000 0.666 201 V HN 0.103 nan 8.190 nan 0.000 0.456 202 A N -0.141 122.455 122.820 -0.374 0.000 1.930 202 A HA -0.109 4.192 4.320 -0.033 0.000 0.217 202 A C 2.201 179.482 177.584 -0.505 0.000 1.175 202 A CA 1.532 53.371 52.037 -0.331 0.000 0.627 202 A CB -0.453 18.494 19.000 -0.089 0.000 0.815 202 A HN 0.496 nan 8.150 nan 0.000 0.443 203 L N -0.850 119.940 121.223 -0.722 0.000 2.046 203 L HA -0.189 4.131 4.340 -0.033 0.000 0.208 203 L C 2.661 178.974 176.870 -0.928 0.000 1.077 203 L CA 1.765 55.976 54.840 -1.049 0.000 0.747 203 L CB -0.441 40.526 42.059 -1.820 0.000 0.896 203 L HN 0.500 nan 8.230 nan 0.000 0.432 204 E N 0.635 120.402 120.200 -0.723 0.000 2.072 204 E HA -0.190 4.140 4.350 -0.033 0.000 0.191 204 E C 2.113 178.452 176.600 -0.435 0.000 0.985 204 E CA 1.468 57.636 56.400 -0.386 0.000 0.801 204 E CB -0.116 29.228 29.700 -0.594 0.000 0.750 204 E HN 0.341 nan 8.360 nan 0.000 0.452 205 A N 0.061 122.498 122.820 -0.638 0.000 1.908 205 A HA -0.204 4.097 4.320 -0.033 0.000 0.218 205 A C 2.487 179.591 177.584 -0.800 0.000 1.181 205 A CA 2.073 53.573 52.037 -0.896 0.000 0.627 205 A CB -1.141 16.937 19.000 -1.536 0.000 0.818 205 A HN 0.345 nan 8.150 nan 0.000 0.445 206 S N -0.946 114.408 115.700 -0.578 0.000 2.383 206 S HA -0.124 4.327 4.470 -0.033 0.000 0.227 206 S C 1.896 176.513 174.600 0.029 0.000 1.026 206 S CA 1.444 59.608 58.200 -0.060 0.000 0.981 206 S CB -0.416 62.794 63.200 0.018 0.000 0.818 206 S HN 0.481 nan 8.310 nan 0.000 0.472 207 L N 1.881 123.100 121.223 -0.006 0.000 2.093 207 L HA 0.037 4.357 4.340 -0.033 0.000 0.208 207 L C 2.086 178.990 176.870 0.057 0.000 1.085 207 L CA 1.790 56.693 54.840 0.105 0.000 0.755 207 L CB -0.678 41.517 42.059 0.227 0.000 0.904 207 L HN 0.092 nan 8.230 nan 0.000 0.435 208 K N -0.949 119.435 120.400 -0.027 0.000 2.057 208 K HA -0.124 4.176 4.320 -0.033 0.000 0.207 208 K C 2.063 178.688 176.600 0.042 0.000 1.049 208 K CA 1.324 57.599 56.287 -0.020 0.000 0.931 208 K CB -0.546 31.899 32.500 -0.092 0.000 0.714 208 K HN 0.330 nan 8.250 nan 0.000 0.440 209 M N 1.267 120.922 119.600 0.091 0.000 2.132 209 M HA -0.117 4.343 4.480 -0.033 0.000 0.263 209 M C 1.887 178.313 176.300 0.211 0.000 1.065 209 M CA 1.541 56.949 55.300 0.180 0.000 1.122 209 M CB -0.566 32.243 32.600 0.347 0.000 1.365 209 M HN 0.097 nan 8.290 nan 0.000 0.411 210 K N -0.104 120.418 120.400 0.204 0.000 2.002 210 K HA -0.164 4.136 4.320 -0.033 0.000 0.209 210 K C 1.906 178.588 176.600 0.137 0.000 1.048 210 K CA 1.448 57.852 56.287 0.195 0.000 0.930 210 K CB -0.170 32.434 32.500 0.173 0.000 0.714 210 K HN 0.446 nan 8.250 nan 0.000 0.438 211 E N 0.607 120.867 120.200 0.101 0.000 2.028 211 E HA -0.128 4.202 4.350 -0.033 0.000 0.191 211 E C 2.172 178.798 176.600 0.044 0.000 0.988 211 E CA 1.207 57.648 56.400 0.069 0.000 0.799 211 E CB -0.054 29.680 29.700 0.057 0.000 0.755 211 E HN 0.255 nan 8.360 nan 0.000 0.447 212 M N 0.070 119.693 119.600 0.038 0.000 2.132 212 M HA -0.076 4.385 4.480 -0.033 0.000 0.263 212 M C 2.211 178.500 176.300 -0.018 0.000 1.065 212 M CA 1.001 56.304 55.300 0.005 0.000 1.122 212 M CB 0.080 32.682 32.600 0.003 0.000 1.365 212 M HN -0.057 nan 8.290 nan 0.000 0.411 213 S N -0.371 115.339 115.700 0.018 0.000 2.578 213 S HA 0.218 4.668 4.470 -0.033 0.000 0.231 213 S C 0.597 175.278 174.600 0.134 0.000 0.994 213 S CA -0.344 57.867 58.200 0.018 0.000 0.956 213 S CB 0.032 63.181 63.200 -0.087 0.000 0.870 213 S HN 0.367 nan 8.310 nan 0.000 0.494 214 I N 1.787 122.435 120.570 0.130 0.000 6.697 214 I HA -0.228 3.923 4.170 -0.033 0.000 0.126 214 I C -0.221 176.036 176.117 0.234 0.000 1.764 214 I CA 0.675 62.057 61.300 0.136 0.000 2.245 214 I CB -2.685 35.349 38.000 0.056 0.000 3.404 214 I HN 0.324 nan 8.210 nan 0.000 0.228 215 F N 1.325 121.332 119.950 0.095 0.000 2.541 215 F HA 0.592 5.104 4.527 -0.026 0.000 0.331 215 F C 0.013 175.964 175.800 0.251 0.000 1.057 215 F CA -0.912 57.176 58.000 0.147 0.000 0.975 215 F CB 1.227 40.307 39.000 0.134 0.000 1.246 215 F HN 0.163 nan 8.300 nan 0.000 0.484 216 W N 5.226 126.239 121.300 -0.477 0.000 2.433 216 W HA 0.465 5.104 4.660 -0.036 0.000 0.331 216 W C -0.999 175.501 176.519 -0.030 0.000 1.110 216 W CA -1.140 56.056 57.345 -0.248 0.000 1.450 216 W CB -0.085 29.163 29.460 -0.353 0.000 1.348 216 W HN 0.438 nan 8.180 nan 0.000 0.415 217 S N 4.194 120.182 115.700 0.478 0.000 2.536 217 S HA 0.751 5.201 4.470 -0.033 0.000 0.287 217 S C -0.892 173.887 174.600 0.298 0.000 1.101 217 S CA -0.937 57.480 58.200 0.362 0.000 0.950 217 S CB 2.766 66.237 63.200 0.452 0.000 1.056 217 S HN 0.488 nan 8.310 nan 0.000 0.481 218 E N 0.167 120.475 120.200 0.179 0.000 2.369 218 E HA 0.774 5.104 4.350 -0.033 0.000 0.270 218 E C -1.228 175.314 176.600 -0.098 0.000 0.909 218 E CA -1.393 55.031 56.400 0.040 0.000 0.775 218 E CB 2.395 32.182 29.700 0.145 0.000 1.270 218 E HN 0.924 nan 8.360 nan 0.000 0.445 219 A N 1.610 124.155 122.820 -0.458 0.000 2.455 219 A HA 0.735 5.036 4.320 -0.033 0.000 0.300 219 A C -1.933 175.221 177.584 -0.716 0.000 1.040 219 A CA -0.473 51.347 52.037 -0.360 0.000 0.697 219 A CB 0.803 19.665 19.000 -0.231 0.000 1.265 219 A HN 0.526 nan 8.150 nan 0.000 0.407 220 Y N 0.072 120.424 120.300 0.086 0.000 2.597 220 Y HA 0.536 5.069 4.550 -0.028 0.000 0.340 220 Y C -2.703 173.161 175.900 -0.060 0.000 1.097 220 Y CA -2.393 55.700 58.100 -0.013 0.000 1.037 220 Y CB 1.890 40.231 38.460 -0.199 0.000 1.305 220 Y HN 0.432 nan 8.280 nan 0.000 0.463 221 P HA 0.098 nan 4.420 nan 0.000 0.271 221 P C 0.568 177.823 177.300 -0.075 0.000 1.220 221 P CA 0.531 63.439 63.100 -0.319 0.000 0.768 221 P CB 0.834 32.245 31.700 -0.481 0.000 0.848 222 T N 2.602 117.093 114.554 -0.105 0.000 2.442 222 T HA -0.286 4.045 4.350 -0.033 0.000 0.237 222 T C 1.115 175.646 174.700 -0.282 0.000 1.361 222 T CA 2.044 63.983 62.100 -0.269 0.000 1.127 222 T CB -1.224 67.292 68.868 -0.587 0.000 0.845 222 T HN 0.380 nan 8.240 nan 0.000 0.433 223 F N 1.153 121.190 119.950 0.146 0.000 2.780 223 F HA 0.195 4.705 4.527 -0.028 0.000 0.299 223 F C 2.395 178.319 175.800 0.208 0.000 1.146 223 F CA -0.036 58.062 58.000 0.163 0.000 1.428 223 F CB -0.397 38.753 39.000 0.249 0.000 1.115 223 F HN 0.090 nan 8.300 nan 0.000 0.583 224 E N 0.255 120.630 120.200 0.291 0.000 2.204 224 E HA -0.135 4.196 4.350 -0.033 0.000 0.194 224 E C 2.588 179.393 176.600 0.341 0.000 0.989 224 E CA 0.524 57.117 56.400 0.322 0.000 0.824 224 E CB -0.536 29.237 29.700 0.122 0.000 0.756 224 E HN 0.285 nan 8.360 nan 0.000 0.477 225 V N 1.255 121.276 119.914 0.179 0.000 2.568 225 V HA -0.265 3.836 4.120 -0.033 0.000 0.253 225 V C 2.112 178.319 176.094 0.188 0.000 1.072 225 V CA 1.620 64.008 62.300 0.147 0.000 1.084 225 V CB -0.243 31.723 31.823 0.239 0.000 0.676 225 V HN 0.206 nan 8.190 nan 0.000 0.469 226 R N -0.891 119.652 120.500 0.071 0.000 2.189 226 R HA -0.053 4.268 4.340 -0.033 0.000 0.223 226 R C 0.835 176.979 176.300 -0.260 0.000 1.092 226 R CA 0.747 56.742 56.100 -0.175 0.000 0.989 226 R CB -0.316 29.793 30.300 -0.319 0.000 0.876 226 R HN 0.649 nan 8.270 nan 0.000 0.457 227 H N 0.107 119.198 119.070 0.034 0.000 2.970 227 H HA 0.118 4.654 4.556 -0.033 0.000 0.226 227 H C 1.217 176.364 175.328 -0.302 0.000 1.909 227 H CA 0.732 56.739 56.048 -0.068 0.000 1.388 227 H CB 0.229 29.998 29.762 0.012 0.000 1.773 227 H HN 0.501 nan 8.280 nan 0.000 0.559 228 G N 1.155 109.825 108.800 -0.217 0.000 2.579 228 G HA2 -0.374 3.567 3.960 -0.033 0.000 0.222 228 G HA3 -0.374 3.567 3.960 -0.033 0.000 0.222 228 G C 0.991 175.722 174.900 -0.282 0.000 1.201 228 G CA 0.323 45.237 45.100 -0.309 0.000 0.710 228 G HN 0.441 nan 8.290 nan 0.000 0.516 229 F N 2.642 122.536 119.950 -0.094 0.000 2.154 229 F HA -0.039 4.471 4.527 -0.029 0.000 0.301 229 F C 2.710 178.504 175.800 -0.011 0.000 1.087 229 F CA 2.115 60.035 58.000 -0.134 0.000 1.274 229 F CB -0.378 38.277 39.000 -0.575 0.000 1.009 229 F HN 0.529 nan 8.300 nan 0.000 0.485 230 K N 0.949 121.447 120.400 0.163 0.000 2.442 230 K HA 0.010 4.310 4.320 -0.033 0.000 0.198 230 K C 1.974 178.649 176.600 0.125 0.000 1.044 230 K CA 1.025 57.425 56.287 0.188 0.000 0.948 230 K CB -0.675 31.811 32.500 -0.023 0.000 0.762 230 K HN 0.193 nan 8.250 nan 0.000 0.472 231 A N 2.166 125.028 122.820 0.071 0.000 2.024 231 A HA -0.111 4.190 4.320 -0.033 0.000 0.220 231 A C 1.969 179.614 177.584 0.102 0.000 1.164 231 A CA 1.437 53.509 52.037 0.058 0.000 0.643 231 A CB -0.645 18.375 19.000 0.033 0.000 0.806 231 A HN 0.565 nan 8.150 nan 0.000 0.451 232 I N -2.911 117.747 120.570 0.148 0.000 3.749 232 I HA 0.489 4.640 4.170 -0.033 0.000 0.314 232 I C 0.659 176.784 176.117 0.014 0.000 1.267 232 I CA -0.494 60.889 61.300 0.137 0.000 1.169 232 I CB -0.707 37.457 38.000 0.274 0.000 1.009 232 I HN 0.146 nan 8.210 nan 0.000 0.444 233 A N 1.408 124.276 122.820 0.079 0.000 2.271 233 A HA 0.744 5.044 4.320 -0.033 0.000 0.317 233 A C -0.490 177.147 177.584 0.088 0.000 1.245 233 A CA -0.300 51.779 52.037 0.070 0.000 0.857 233 A CB 0.512 19.647 19.000 0.225 0.000 1.175 233 A HN 0.499 nan 8.150 nan 0.000 0.512 234 D N 0.691 121.124 120.400 0.055 0.000 3.344 234 D HA 0.195 4.816 4.640 -0.033 0.000 0.308 234 D C 0.899 177.257 176.300 0.097 0.000 1.356 234 D CA 0.095 54.138 54.000 0.072 0.000 0.998 234 D CB -0.105 40.730 40.800 0.058 0.000 1.370 234 D HN 0.286 nan 8.370 nan 0.000 0.610 235 E N 0.455 120.715 120.200 0.100 0.000 2.401 235 E HA -0.173 4.157 4.350 -0.033 0.000 0.199 235 E C 0.580 177.335 176.600 0.258 0.000 1.023 235 E CA 0.985 57.473 56.400 0.147 0.000 0.859 235 E CB -0.288 29.479 29.700 0.110 0.000 0.780 235 E HN 0.532 nan 8.360 nan 0.000 0.523 236 K N 0.546 121.052 120.400 0.177 0.000 2.374 236 K HA 0.147 4.448 4.320 -0.033 0.000 0.196 236 K C -0.086 176.587 176.600 0.121 0.000 1.023 236 K CA 0.137 56.507 56.287 0.139 0.000 1.103 236 K CB 0.716 33.245 32.500 0.048 0.000 0.848 236 K HN -0.023 nan 8.250 nan 0.000 0.528 237 T N 1.493 116.154 114.554 0.178 0.000 2.859 237 T HA 0.359 4.689 4.350 -0.033 0.000 0.281 237 T C -0.978 173.827 174.700 0.175 0.000 1.005 237 T CA -0.681 61.466 62.100 0.078 0.000 1.025 237 T CB 1.615 70.450 68.868 -0.056 0.000 0.977 237 T HN -0.066 nan 8.240 nan 0.000 0.458 238 L N 3.997 125.195 121.223 -0.041 0.000 2.313 238 L HA 0.684 5.004 4.340 -0.033 0.000 0.283 238 L C -1.035 175.609 176.870 -0.377 0.000 1.013 238 L CA -0.543 54.199 54.840 -0.163 0.000 0.816 238 L CB 1.269 42.927 42.059 -0.668 0.000 1.236 238 L HN 0.444 nan 8.230 nan 0.000 0.419 239 V N 5.955 125.653 119.914 -0.361 0.000 2.398 239 V HA 0.458 4.559 4.120 -0.033 0.000 0.286 239 V C -0.392 175.471 176.094 -0.385 0.000 1.026 239 V CA -0.659 61.343 62.300 -0.497 0.000 0.868 239 V CB 1.751 33.123 31.823 -0.752 0.000 0.982 239 V HN 0.519 nan 8.190 nan 0.000 0.443 240 V N 6.531 126.194 119.914 -0.419 0.000 2.311 240 V HA 0.368 4.469 4.120 -0.033 0.000 0.275 240 V C -0.290 175.745 176.094 -0.097 0.000 1.022 240 V CA -0.473 61.680 62.300 -0.246 0.000 0.830 240 V CB 1.343 32.985 31.823 -0.302 0.000 1.012 240 V HN 0.658 nan 8.190 nan 0.000 0.452 241 L N 7.063 128.258 121.223 -0.046 0.000 2.257 241 L HA 0.617 4.937 4.340 -0.033 0.000 0.290 241 L C -0.207 176.697 176.870 0.058 0.000 1.044 241 L CA 0.174 55.017 54.840 0.007 0.000 0.810 241 L CB 1.100 43.172 42.059 0.021 0.000 1.193 241 L HN 0.594 nan 8.230 nan 0.000 0.425 242 M N 6.463 126.104 119.600 0.068 0.000 2.101 242 M HA 0.561 5.022 4.480 -0.033 0.000 0.340 242 M C -1.098 175.210 176.300 0.013 0.000 1.057 242 M CA -0.614 54.749 55.300 0.106 0.000 0.984 242 M CB 1.795 34.422 32.600 0.045 0.000 1.560 242 M HN 0.480 nan 8.290 nan 0.000 0.435 243 V N 3.403 123.351 119.914 0.057 0.000 2.891 243 V HA 0.233 4.333 4.120 -0.033 0.000 0.304 243 V C 0.116 176.237 176.094 0.044 0.000 1.171 243 V CA -0.243 62.038 62.300 -0.032 0.000 0.943 243 V CB 2.232 33.918 31.823 -0.229 0.000 1.037 243 V HN 1.017 nan 8.190 nan 0.000 0.427 244 E N 3.706 123.929 120.200 0.038 0.000 2.021 244 E HA 0.051 4.381 4.350 -0.033 0.000 0.189 244 E C 0.088 176.721 176.600 0.055 0.000 0.980 244 E CA 1.012 57.466 56.400 0.089 0.000 0.803 244 E CB 0.277 30.020 29.700 0.073 0.000 0.766 244 E HN 0.806 nan 8.360 nan 0.000 0.449 245 E N 2.086 122.311 120.200 0.042 0.000 2.437 245 E HA 0.263 4.594 4.350 -0.033 0.000 0.238 245 E C -2.438 174.206 176.600 0.074 0.000 0.969 245 E CA -1.909 54.527 56.400 0.060 0.000 0.759 245 E CB 1.720 31.469 29.700 0.081 0.000 1.283 245 E HN 0.230 nan 8.360 nan 0.000 0.416 246 P HA 0.141 nan 4.420 nan 0.000 0.274 246 P C -0.813 176.680 177.300 0.322 0.000 1.231 246 P CA -0.208 62.838 63.100 -0.090 0.000 0.790 246 P CB 0.547 32.137 31.700 -0.184 0.000 0.951 247 F N -1.332 118.864 119.950 0.410 0.000 2.764 247 F HA 0.542 5.049 4.527 -0.034 0.000 0.347 247 F C 1.475 177.464 175.800 0.314 0.000 1.151 247 F CA -1.314 56.849 58.000 0.272 0.000 1.021 247 F CB -0.349 38.749 39.000 0.162 0.000 1.438 247 F HN 0.147 nan 8.300 nan 0.000 0.516 248 E N 0.137 120.524 120.200 0.312 0.000 2.136 248 E HA -0.213 4.117 4.350 -0.033 0.000 0.202 248 E C 1.442 178.102 176.600 0.101 0.000 1.019 248 E CA 2.895 59.417 56.400 0.203 0.000 0.819 248 E CB -0.383 29.490 29.700 0.289 0.000 0.739 248 E HN 0.664 nan 8.360 nan 0.000 0.458 249 W N 0.298 121.287 121.300 -0.518 0.000 2.350 249 W HA -0.117 4.523 4.660 -0.034 0.000 0.289 249 W C 2.137 178.465 176.519 -0.318 0.000 1.215 249 W CA 1.500 58.494 57.345 -0.585 0.000 1.236 249 W CB -1.060 27.720 29.460 -1.134 0.000 1.130 249 W HN 0.347 nan 8.180 nan 0.000 0.541 250 H N -1.284 117.762 119.070 -0.040 0.000 2.357 250 H HA -0.123 4.413 4.556 -0.033 0.000 0.301 250 H C 1.997 177.366 175.328 0.067 0.000 1.082 250 H CA 2.000 58.103 56.048 0.092 0.000 1.342 250 H CB -0.298 29.474 29.762 0.017 0.000 1.389 250 H HN 0.177 nan 8.280 nan 0.000 0.511 251 E N 1.130 121.419 120.200 0.149 0.000 2.077 251 E HA -0.183 4.147 4.350 -0.033 0.000 0.193 251 E C 1.693 178.325 176.600 0.054 0.000 0.989 251 E CA 1.027 57.483 56.400 0.093 0.000 0.800 251 E CB 0.151 29.896 29.700 0.075 0.000 0.746 251 E HN 0.416 nan 8.360 nan 0.000 0.452 252 K N 0.177 120.590 120.400 0.021 0.000 2.057 252 K HA -0.166 4.134 4.320 -0.033 0.000 0.207 252 K C 2.238 178.812 176.600 -0.043 0.000 1.049 252 K CA 0.942 57.203 56.287 -0.043 0.000 0.931 252 K CB -0.174 32.250 32.500 -0.126 0.000 0.714 252 K HN 0.126 nan 8.250 nan 0.000 0.440 253 L N 1.034 122.268 121.223 0.020 0.000 2.046 253 L HA -0.152 4.168 4.340 -0.033 0.000 0.208 253 L C 2.043 178.990 176.870 0.129 0.000 1.077 253 L CA 1.401 56.270 54.840 0.049 0.000 0.747 253 L CB -0.268 41.904 42.059 0.187 0.000 0.896 253 L HN -0.103 nan 8.230 nan 0.000 0.432 254 V N -0.220 119.787 119.914 0.156 0.000 2.295 254 V HA -0.297 3.803 4.120 -0.033 0.000 0.246 254 V C 2.648 178.807 176.094 0.109 0.000 1.049 254 V CA 2.023 64.422 62.300 0.166 0.000 1.024 254 V CB -0.685 31.199 31.823 0.101 0.000 0.648 254 V HN 0.456 nan 8.190 nan 0.000 0.447 255 K N 0.700 121.125 120.400 0.040 0.000 2.097 255 K HA -0.209 4.091 4.320 -0.033 0.000 0.206 255 K C 2.077 178.660 176.600 -0.028 0.000 1.049 255 K CA 1.897 58.184 56.287 0.001 0.000 0.933 255 K CB -0.375 32.114 32.500 -0.019 0.000 0.717 255 K HN 0.570 nan 8.250 nan 0.000 0.442 256 E N -1.149 119.003 120.200 -0.080 0.000 2.077 256 E HA -0.172 4.158 4.350 -0.033 0.000 0.193 256 E C 1.520 178.005 176.600 -0.192 0.000 0.989 256 E CA 1.269 57.557 56.400 -0.187 0.000 0.800 256 E CB -0.164 29.345 29.700 -0.318 0.000 0.746 256 E HN 0.320 nan 8.360 nan 0.000 0.452 257 F N 1.068 120.993 119.950 -0.041 0.000 2.206 257 F HA -0.007 4.503 4.527 -0.028 0.000 0.298 257 F C 2.186 177.959 175.800 -0.046 0.000 1.090 257 F CA 1.070 59.046 58.000 -0.040 0.000 1.323 257 F CB -0.062 38.915 39.000 -0.038 0.000 1.028 257 F HN -0.078 nan 8.300 nan 0.000 0.492 258 K N -0.165 120.309 120.400 0.124 0.000 2.211 258 K HA -0.126 4.174 4.320 -0.033 0.000 0.203 258 K C 1.566 178.171 176.600 0.010 0.000 1.050 258 K CA 1.010 57.319 56.287 0.036 0.000 0.945 258 K CB -0.235 32.263 32.500 -0.003 0.000 0.732 258 K HN 0.159 nan 8.250 nan 0.000 0.451 259 N N 1.307 120.004 118.700 -0.005 0.000 2.381 259 N HA -0.114 4.606 4.740 -0.033 0.000 0.182 259 N C 1.180 176.681 175.510 -0.015 0.000 1.025 259 N CA 0.986 54.022 53.050 -0.025 0.000 0.888 259 N CB 0.142 38.598 38.487 -0.051 0.000 0.965 259 N HN 0.347 nan 8.380 nan 0.000 0.438 260 Q N -0.962 118.842 119.800 0.007 0.000 2.403 260 Q HA 0.199 4.519 4.340 -0.033 0.000 0.203 260 Q C 0.766 176.792 176.000 0.043 0.000 0.932 260 Q CA 0.407 56.224 55.803 0.024 0.000 0.945 260 Q CB 0.617 29.383 28.738 0.048 0.000 1.045 260 Q HN 0.390 nan 8.270 nan 0.000 0.511 261 G N 0.460 109.282 108.800 0.036 0.000 2.195 261 G HA2 -0.262 3.678 3.960 -0.033 0.000 0.224 261 G HA3 -0.262 3.678 3.960 -0.033 0.000 0.224 261 G C 0.294 175.216 174.900 0.036 0.000 0.990 261 G CA -0.128 44.990 45.100 0.030 0.000 0.639 261 G HN 0.506 nan 8.290 nan 0.000 0.514 262 A N 0.227 123.085 122.820 0.064 0.000 2.366 262 A HA 0.660 4.960 4.320 -0.033 0.000 0.249 262 A C 0.530 178.084 177.584 -0.050 0.000 1.084 262 A CA 0.407 52.477 52.037 0.054 0.000 0.794 262 A CB 0.428 19.474 19.000 0.078 0.000 1.034 262 A HN 0.377 nan 8.150 nan 0.000 0.491 263 K N 0.109 120.433 120.400 -0.126 0.000 2.123 263 K HA 0.602 4.902 4.320 -0.033 0.000 0.259 263 K C -1.326 175.189 176.600 -0.143 0.000 0.960 263 K CA -0.554 55.576 56.287 -0.262 0.000 0.872 263 K CB 1.902 34.033 32.500 -0.614 0.000 1.079 263 K HN 0.386 nan 8.250 nan 0.000 0.440 264 V N 3.318 123.147 119.914 -0.143 0.000 2.588 264 V HA 0.296 4.396 4.120 -0.033 0.000 0.304 264 V C -1.050 175.029 176.094 -0.025 0.000 1.042 264 V CA -1.023 61.219 62.300 -0.095 0.000 0.877 264 V CB 1.582 33.365 31.823 -0.066 0.000 0.996 264 V HN 0.534 nan 8.190 nan 0.000 0.425 265 L N 6.497 127.723 121.223 0.005 0.000 2.287 265 L HA 0.752 5.072 4.340 -0.033 0.000 0.287 265 L C -0.646 176.240 176.870 0.027 0.000 1.022 265 L CA 0.021 54.911 54.840 0.084 0.000 0.814 265 L CB 1.685 43.777 42.059 0.056 0.000 1.217 265 L HN 0.422 nan 8.230 nan 0.000 0.420 266 V N 6.975 126.918 119.914 0.048 0.000 2.370 266 V HA 0.473 4.573 4.120 -0.033 0.000 0.283 266 V C 0.067 176.173 176.094 0.020 0.000 1.023 266 V CA -0.332 61.987 62.300 0.031 0.000 0.857 266 V CB 1.513 33.352 31.823 0.026 0.000 0.985 266 V HN 0.645 nan 8.190 nan 0.000 0.443 267 I N 5.488 126.079 120.570 0.035 0.000 2.355 267 I HA 0.623 4.773 4.170 -0.033 0.000 0.288 267 I C 0.184 176.344 176.117 0.073 0.000 0.999 267 I CA 0.144 61.432 61.300 -0.020 0.000 1.163 267 I CB 1.595 39.603 38.000 0.013 0.000 1.316 267 I HN 0.773 nan 8.210 nan 0.000 0.454 268 S N 2.972 118.654 115.700 -0.030 0.000 2.688 268 S HA 0.446 4.896 4.470 -0.033 0.000 0.275 268 S C -0.414 174.181 174.600 -0.008 0.000 1.175 268 S CA -0.923 57.312 58.200 0.060 0.000 0.818 268 S CB 1.688 64.907 63.200 0.032 0.000 1.157 268 S HN 0.573 nan 8.310 nan 0.000 0.482 269 N N 0.329 119.064 118.700 0.059 0.000 2.238 269 N HA 0.318 5.038 4.740 -0.033 0.000 0.222 269 N C -0.558 174.969 175.510 0.029 0.000 1.133 269 N CA -0.086 52.985 53.050 0.036 0.000 0.854 269 N CB 1.118 39.654 38.487 0.083 0.000 1.041 269 N HN 0.543 nan 8.380 nan 0.000 0.510 270 S N 0.497 116.210 115.700 0.021 0.000 2.532 270 S HA 0.428 4.879 4.470 -0.033 0.000 0.301 270 S C -2.100 172.508 174.600 0.013 0.000 1.083 270 S CA -1.759 56.453 58.200 0.021 0.000 1.025 270 S CB 1.288 64.503 63.200 0.024 0.000 1.056 270 S HN -0.034 nan 8.310 nan 0.000 0.494 271 P HA 0.093 nan 4.420 nan 0.000 0.255 271 P C -0.335 176.974 177.300 0.016 0.000 1.248 271 P CA 0.017 63.125 63.100 0.013 0.000 0.807 271 P CB 0.082 31.789 31.700 0.013 0.000 1.150 272 Q N 1.264 121.077 119.800 0.021 0.000 2.286 272 Q HA 0.039 4.360 4.340 -0.033 0.000 0.290 272 Q C -0.003 176.011 176.000 0.023 0.000 1.049 272 Q CA 0.358 56.178 55.803 0.027 0.000 0.923 272 Q CB 0.163 28.924 28.738 0.039 0.000 1.183 272 Q HN 0.042 nan 8.270 nan 0.000 0.383 273 D N 2.967 123.381 120.400 0.023 0.000 2.347 273 D HA 0.127 4.747 4.640 -0.033 0.000 0.235 273 D C -0.053 176.263 176.300 0.025 0.000 1.149 273 D CA -0.134 53.877 54.000 0.018 0.000 0.850 273 D CB 0.619 41.426 40.800 0.012 0.000 1.061 273 D HN 0.473 nan 8.370 nan 0.000 0.487 274 L N 3.043 124.283 121.223 0.028 0.000 2.607 274 L HA 0.349 4.669 4.340 -0.033 0.000 0.228 274 L C 1.549 178.435 176.870 0.027 0.000 1.123 274 L CA 0.118 54.982 54.840 0.041 0.000 0.890 274 L CB 0.043 42.138 42.059 0.059 0.000 1.103 274 L HN 0.745 nan 8.230 nan 0.000 0.468 275 G N 0.200 109.005 108.800 0.008 0.000 2.159 275 G HA2 -0.208 3.733 3.960 -0.033 0.000 0.227 275 G HA3 -0.208 3.733 3.960 -0.033 0.000 0.227 275 G C 0.276 175.157 174.900 -0.032 0.000 0.986 275 G CA -0.028 45.066 45.100 -0.011 0.000 0.651 275 G HN 0.414 nan 8.290 nan 0.000 0.523 276 Q N 0.639 120.423 119.800 -0.027 0.000 2.421 276 Q HA 0.240 4.560 4.340 -0.033 0.000 0.255 276 Q C 0.239 176.163 176.000 -0.126 0.000 1.013 276 Q CA 0.556 56.327 55.803 -0.054 0.000 0.895 276 Q CB 1.045 29.775 28.738 -0.013 0.000 1.271 276 Q HN 0.328 nan 8.270 nan 0.000 0.460 277 D N 0.297 120.550 120.400 -0.246 0.000 2.183 277 D HA -0.003 4.618 4.640 -0.033 0.000 0.205 277 D C -0.205 175.711 176.300 -0.640 0.000 0.962 277 D CA 1.274 54.961 54.000 -0.522 0.000 0.849 277 D CB 0.232 40.556 40.800 -0.793 0.000 0.978 277 D HN 0.448 nan 8.370 nan 0.000 0.488 278 Y N -0.089 120.216 120.300 0.008 0.000 2.462 278 Y HA 0.401 4.934 4.550 -0.028 0.000 0.346 278 Y C -0.180 175.798 175.900 0.130 0.000 0.976 278 Y CA -0.945 57.220 58.100 0.109 0.000 1.044 278 Y CB 2.290 40.762 38.460 0.020 0.000 1.230 278 Y HN -0.383 nan 8.280 nan 0.000 0.455 279 S N 3.233 119.156 115.700 0.372 0.000 2.547 279 S HA 0.714 5.165 4.470 -0.033 0.000 0.281 279 S C -1.117 173.504 174.600 0.036 0.000 1.118 279 S CA -0.656 57.632 58.200 0.146 0.000 0.947 279 S CB 1.142 64.381 63.200 0.065 0.000 1.053 279 S HN 0.485 nan 8.310 nan 0.000 0.482 280 I N 2.519 123.030 120.570 -0.098 0.000 2.468 280 I HA 0.294 4.444 4.170 -0.033 0.000 0.284 280 I C -0.583 175.326 176.117 -0.346 0.000 1.038 280 I CA -0.347 60.697 61.300 -0.427 0.000 1.083 280 I CB 1.815 39.448 38.000 -0.613 0.000 1.223 280 I HN 0.534 nan 8.210 nan 0.000 0.443 281 E N 6.973 127.054 120.200 -0.197 0.000 2.174 281 E HA 0.599 4.929 4.350 -0.033 0.000 0.282 281 E C -1.020 175.530 176.600 -0.084 0.000 0.992 281 E CA -0.553 55.790 56.400 -0.095 0.000 0.803 281 E CB 2.118 31.818 29.700 0.001 0.000 1.090 281 E HN 0.425 nan 8.360 nan 0.000 0.396 282 L N 3.814 124.942 121.223 -0.157 0.000 2.322 282 L HA 0.506 4.827 4.340 -0.033 0.000 0.269 282 L C -2.290 174.546 176.870 -0.057 0.000 1.012 282 L CA -2.617 52.139 54.840 -0.140 0.000 0.815 282 L CB 1.254 43.101 42.059 -0.353 0.000 1.295 282 L HN 0.276 nan 8.230 nan 0.000 0.438 283 P HA 0.104 nan 4.420 nan 0.000 0.267 283 P C -0.932 176.382 177.300 0.023 0.000 1.205 283 P CA -0.210 62.893 63.100 0.006 0.000 0.765 283 P CB 0.467 32.173 31.700 0.010 0.000 0.828 284 R N 3.651 124.174 120.500 0.037 0.000 2.340 284 R HA 0.413 4.734 4.340 -0.033 0.000 0.300 284 R C -0.387 175.952 176.300 0.065 0.000 1.069 284 R CA -0.185 55.952 56.100 0.062 0.000 0.984 284 R CB 0.045 30.380 30.300 0.058 0.000 1.003 284 R HN 0.473 nan 8.270 nan 0.000 0.459 285 L N 1.191 122.466 121.223 0.086 0.000 2.211 285 L HA 0.417 4.737 4.340 -0.033 0.000 0.259 285 L C 0.251 177.177 176.870 0.093 0.000 1.031 285 L CA -1.152 53.739 54.840 0.085 0.000 0.877 285 L CB 1.401 43.519 42.059 0.098 0.000 1.457 285 L HN 0.564 nan 8.230 nan 0.000 0.466 286 S N -0.040 115.719 115.700 0.098 0.000 2.558 286 S HA -0.067 4.384 4.470 -0.033 0.000 0.291 286 S C 1.102 175.769 174.600 0.111 0.000 1.306 286 S CA 0.078 58.339 58.200 0.101 0.000 1.056 286 S CB 0.433 63.700 63.200 0.112 0.000 0.836 286 S HN 0.648 nan 8.310 nan 0.000 0.504 287 K N 2.114 122.571 120.400 0.095 0.000 2.089 287 K HA -0.221 4.079 4.320 -0.033 0.000 0.210 287 K C 1.374 178.030 176.600 0.093 0.000 1.048 287 K CA 2.315 58.650 56.287 0.079 0.000 0.926 287 K CB -0.337 32.193 32.500 0.050 0.000 0.714 287 K HN 0.872 nan 8.250 nan 0.000 0.448 288 D N -0.405 120.065 120.400 0.117 0.000 2.183 288 D HA -0.115 4.505 4.640 -0.033 0.000 0.203 288 D C 1.491 177.955 176.300 0.273 0.000 0.969 288 D CA 1.252 55.351 54.000 0.165 0.000 0.842 288 D CB -0.222 40.693 40.800 0.191 0.000 0.957 288 D HN 0.261 nan 8.370 nan 0.000 0.484 289 A N 0.011 122.974 122.820 0.238 0.000 2.147 289 A HA 0.031 4.331 4.320 -0.033 0.000 0.211 289 A C 1.939 179.671 177.584 0.247 0.000 1.160 289 A CA 0.605 52.817 52.037 0.291 0.000 0.781 289 A CB -0.813 18.331 19.000 0.240 0.000 0.842 289 A HN 0.192 nan 8.150 nan 0.000 0.475 290 N N 0.821 119.636 118.700 0.191 0.000 2.184 290 N HA -0.124 4.597 4.740 -0.033 0.000 0.190 290 N C -1.243 174.407 175.510 0.233 0.000 1.011 290 N CA 2.033 55.194 53.050 0.185 0.000 0.867 290 N CB -0.557 38.018 38.487 0.147 0.000 0.993 290 N HN 0.303 nan 8.380 nan 0.000 0.433 291 P HA -0.014 nan 4.420 nan 0.000 0.223 291 P C 1.182 178.600 177.300 0.197 0.000 1.151 291 P CA 0.720 63.855 63.100 0.059 0.000 0.787 291 P CB 0.098 31.729 31.700 -0.115 0.000 0.788 292 I N 0.290 120.987 120.570 0.210 0.000 2.113 292 I HA -0.229 3.921 4.170 -0.033 0.000 0.242 292 I C -0.579 175.630 176.117 0.153 0.000 1.064 292 I CA 2.150 63.568 61.300 0.197 0.000 1.320 292 I CB -1.937 36.188 38.000 0.208 0.000 1.028 292 I HN 0.035 nan 8.210 nan 0.000 0.406 293 P HA -0.151 nan 4.420 nan 0.000 0.225 293 P C 1.088 178.377 177.300 -0.019 0.000 1.148 293 P CA 1.309 64.427 63.100 0.031 0.000 0.779 293 P CB -0.090 31.591 31.700 -0.032 0.000 0.780 294 Y N -1.041 119.241 120.300 -0.031 0.000 2.314 294 Y HA -0.067 4.456 4.550 -0.046 0.000 0.293 294 Y C 2.181 178.029 175.900 -0.086 0.000 1.129 294 Y CA 0.792 58.855 58.100 -0.062 0.000 1.201 294 Y CB -1.176 37.240 38.460 -0.072 0.000 0.999 294 Y HN -0.134 nan 8.280 nan 0.000 0.541 295 L N 0.518 121.783 121.223 0.070 0.000 1.989 295 L HA -0.195 4.125 4.340 -0.033 0.000 0.211 295 L C -0.283 176.563 176.870 -0.041 0.000 1.071 295 L CA 1.459 56.273 54.840 -0.043 0.000 0.749 295 L CB -1.786 40.251 42.059 -0.038 0.000 0.890 295 L HN 0.151 nan 8.230 nan 0.000 0.431 296 P HA -0.166 nan 4.420 nan 0.000 0.220 296 P C 1.763 179.068 177.300 0.008 0.000 1.148 296 P CA 1.326 64.425 63.100 -0.001 0.000 0.803 296 P CB -0.045 31.662 31.700 0.012 0.000 0.782 297 I N 0.585 121.153 120.570 -0.004 0.000 2.142 297 I HA -0.155 3.995 4.170 -0.033 0.000 0.240 297 I C 2.668 178.802 176.117 0.030 0.000 1.078 297 I CA 1.551 62.852 61.300 0.001 0.000 1.343 297 I CB -1.747 36.212 38.000 -0.068 0.000 1.046 297 I HN -0.069 nan 8.210 nan 0.000 0.405 298 V N -0.931 118.983 119.914 -0.001 0.000 2.626 298 V HA -0.202 3.899 4.120 -0.033 0.000 0.252 298 V C 2.186 178.264 176.094 -0.026 0.000 1.067 298 V CA 1.211 63.500 62.300 -0.019 0.000 1.081 298 V CB -1.107 30.594 31.823 -0.204 0.000 0.686 298 V HN 0.406 nan 8.190 nan 0.000 0.468 299 Q N 0.258 120.037 119.800 -0.035 0.000 2.083 299 Q HA 0.057 4.377 4.340 -0.033 0.000 0.198 299 Q C 2.322 178.362 176.000 0.066 0.000 0.969 299 Q CA 1.800 57.593 55.803 -0.016 0.000 0.838 299 Q CB -0.259 28.455 28.738 -0.040 0.000 0.900 299 Q HN 0.596 nan 8.270 nan 0.000 0.436 300 L N 0.192 121.473 121.223 0.097 0.000 2.093 300 L HA -0.179 4.142 4.340 -0.033 0.000 0.208 300 L C 2.303 179.353 176.870 0.301 0.000 1.085 300 L CA 0.449 55.416 54.840 0.212 0.000 0.755 300 L CB -0.317 41.876 42.059 0.223 0.000 0.904 300 L HN 0.269 nan 8.230 nan 0.000 0.435 301 L N -0.727 120.616 121.223 0.200 0.000 2.046 301 L HA -0.178 4.143 4.340 -0.033 0.000 0.208 301 L C 2.547 179.521 176.870 0.173 0.000 1.077 301 L CA 1.813 56.767 54.840 0.192 0.000 0.747 301 L CB -0.439 41.718 42.059 0.163 0.000 0.896 301 L HN 0.079 nan 8.230 nan 0.000 0.432 302 S N -1.569 114.213 115.700 0.137 0.000 2.383 302 S HA -0.203 4.248 4.470 -0.033 0.000 0.227 302 S C 1.819 176.432 174.600 0.022 0.000 1.026 302 S CA 1.294 59.539 58.200 0.074 0.000 0.981 302 S CB -0.660 62.575 63.200 0.058 0.000 0.818 302 S HN 0.633 nan 8.310 nan 0.000 0.472 303 Y N 1.206 121.471 120.300 -0.058 0.000 2.145 303 Y HA -0.217 4.318 4.550 -0.024 0.000 0.286 303 Y C 1.958 177.716 175.900 -0.237 0.000 1.145 303 Y CA 1.416 59.413 58.100 -0.171 0.000 1.148 303 Y CB -0.605 37.703 38.460 -0.254 0.000 0.981 303 Y HN 0.209 nan 8.280 nan 0.000 0.507 304 Y N 0.156 120.404 120.300 -0.087 0.000 2.293 304 Y HA -0.127 4.400 4.550 -0.038 0.000 0.291 304 Y C 2.444 178.202 175.900 -0.236 0.000 1.137 304 Y CA 1.723 59.716 58.100 -0.177 0.000 1.202 304 Y CB -0.410 38.042 38.460 -0.013 0.000 0.990 304 Y HN 0.065 nan 8.280 nan 0.000 0.537 305 K N 0.668 121.013 120.400 -0.092 0.000 2.097 305 K HA -0.084 4.217 4.320 -0.033 0.000 0.205 305 K C 2.155 178.581 176.600 -0.291 0.000 1.050 305 K CA 1.293 57.430 56.287 -0.250 0.000 0.938 305 K CB -0.582 31.712 32.500 -0.344 0.000 0.718 305 K HN 0.166 nan 8.250 nan 0.000 0.442 306 A N 0.117 122.765 122.820 -0.286 0.000 1.877 306 A HA -0.124 4.177 4.320 -0.033 0.000 0.216 306 A C 2.326 179.733 177.584 -0.295 0.000 1.186 306 A CA 1.971 53.845 52.037 -0.272 0.000 0.620 306 A CB -0.924 17.912 19.000 -0.274 0.000 0.822 306 A HN 0.112 nan 8.150 nan 0.000 0.443 307 V N 1.107 120.769 119.914 -0.421 0.000 2.392 307 V HA -0.249 3.852 4.120 -0.033 0.000 0.249 307 V C 2.944 178.920 176.094 -0.195 0.000 1.059 307 V CA 2.371 64.465 62.300 -0.344 0.000 1.051 307 V CB -0.924 30.631 31.823 -0.447 0.000 0.658 307 V HN 0.838 nan 8.190 nan 0.000 0.455 308 S N -0.017 115.578 115.700 -0.175 0.000 2.474 308 S HA -0.127 4.324 4.470 -0.033 0.000 0.235 308 S C 1.736 176.253 174.600 -0.137 0.000 0.997 308 S CA 0.754 58.872 58.200 -0.136 0.000 0.949 308 S CB -0.224 62.883 63.200 -0.155 0.000 0.766 308 S HN 0.485 nan 8.310 nan 0.000 0.517 309 R N 0.634 121.044 120.500 -0.150 0.000 2.432 309 R HA 0.323 4.644 4.340 -0.033 0.000 0.260 309 R C 1.423 177.667 176.300 -0.094 0.000 0.935 309 R CA 0.373 56.405 56.100 -0.112 0.000 1.080 309 R CB -0.587 29.652 30.300 -0.102 0.000 1.155 309 R HN 0.590 nan 8.270 nan 0.000 0.531 310 G N 1.624 110.361 108.800 -0.106 0.000 2.198 310 G HA2 -0.272 3.668 3.960 -0.033 0.000 0.260 310 G HA3 -0.272 3.668 3.960 -0.033 0.000 0.260 310 G C 0.014 174.857 174.900 -0.094 0.000 1.025 310 G CA 0.252 45.297 45.100 -0.091 0.000 0.769 310 G HN 0.220 nan 8.290 nan 0.000 0.507 311 L N -0.418 120.736 121.223 -0.116 0.000 2.360 311 L HA 0.513 4.834 4.340 -0.033 0.000 0.271 311 L C 0.395 177.194 176.870 -0.119 0.000 1.057 311 L CA -1.214 53.562 54.840 -0.108 0.000 0.803 311 L CB 1.427 43.425 42.059 -0.101 0.000 1.207 311 L HN 0.129 nan 8.230 nan 0.000 0.445 312 N N 2.952 121.598 118.700 -0.091 0.000 2.589 312 N HA 0.233 4.954 4.740 -0.033 0.000 0.232 312 N C -1.762 173.716 175.510 -0.053 0.000 1.015 312 N CA -2.212 50.796 53.050 -0.070 0.000 0.931 312 N CB 1.143 39.599 38.487 -0.051 0.000 1.150 312 N HN 0.251 nan 8.380 nan 0.000 0.512 313 P HA -0.057 nan 4.420 nan 0.000 0.222 313 P C 0.073 177.386 177.300 0.020 0.000 1.147 313 P CA 0.844 63.942 63.100 -0.005 0.000 0.790 313 P CB 0.593 32.314 31.700 0.034 0.000 0.780 314 D N -0.283 120.129 120.400 0.021 0.000 2.178 314 D HA -0.037 4.583 4.640 -0.033 0.000 0.202 314 D C 0.686 176.989 176.300 0.005 0.000 0.974 314 D CA 1.089 55.099 54.000 0.017 0.000 0.841 314 D CB -0.227 40.581 40.800 0.014 0.000 0.953 314 D HN 0.204 nan 8.370 nan 0.000 0.478 315 N N 0.613 119.309 118.700 -0.007 0.000 2.725 315 N HA 0.192 4.912 4.740 -0.033 0.000 0.248 315 N C -2.760 172.732 175.510 -0.031 0.000 1.402 315 N CA -0.786 52.257 53.050 -0.013 0.000 0.766 315 N CB 2.281 40.759 38.487 -0.014 0.000 1.223 315 N HN -0.038 nan 8.380 nan 0.000 0.515 316 P HA 0.041 nan 4.420 nan 0.000 0.269 316 P C 0.077 177.324 177.300 -0.089 0.000 1.215 316 P CA -0.182 62.886 63.100 -0.053 0.000 0.780 316 P CB 0.783 32.472 31.700 -0.019 0.000 0.898 317 R N 1.776 122.158 120.500 -0.196 0.000 2.734 317 R HA 0.079 4.399 4.340 -0.033 0.000 0.266 317 R C -0.287 175.861 176.300 -0.254 0.000 1.044 317 R CA -0.150 55.723 56.100 -0.379 0.000 1.128 317 R CB -0.520 29.315 30.300 -0.774 0.000 1.010 317 R HN 0.361 nan 8.270 nan 0.000 0.461 318 F N -1.909 118.036 119.950 -0.008 0.000 2.691 318 F HA -0.287 4.220 4.527 -0.032 0.000 0.487 318 F C 0.161 175.949 175.800 -0.020 0.000 0.547 318 F CA 0.315 58.306 58.000 -0.015 0.000 0.988 318 F CB -1.674 37.319 39.000 -0.011 0.000 1.675 318 F HN 0.425 nan 8.300 nan 0.000 0.269 319 L N 1.670 122.980 121.223 0.146 0.000 2.350 319 L HA 0.397 4.717 4.340 -0.033 0.000 0.275 319 L C 0.511 177.407 176.870 0.044 0.000 1.099 319 L CA -0.410 54.478 54.840 0.081 0.000 0.808 319 L CB 0.750 42.845 42.059 0.059 0.000 1.149 319 L HN -0.110 nan 8.230 nan 0.000 0.442 320 D N 1.371 121.783 120.400 0.021 0.000 2.181 320 D HA 0.126 4.746 4.640 -0.033 0.000 0.248 320 D C 0.545 176.851 176.300 0.010 0.000 1.020 320 D CA -0.475 53.529 54.000 0.006 0.000 0.891 320 D CB 2.431 43.220 40.800 -0.019 0.000 1.187 320 D HN 0.411 nan 8.370 nan 0.000 0.443 321 K N 0.155 120.562 120.400 0.012 0.000 2.097 321 K HA -0.016 4.285 4.320 -0.033 0.000 0.206 321 K C 0.098 176.710 176.600 0.021 0.000 1.049 321 K CA 0.862 57.160 56.287 0.019 0.000 0.933 321 K CB 0.361 32.873 32.500 0.020 0.000 0.717 321 K HN 0.163 nan 8.250 nan 0.000 0.442 322 V N 1.476 121.399 119.914 0.013 0.000 2.531 322 V HA 0.215 4.316 4.120 -0.033 0.000 0.301 322 V C -0.774 175.317 176.094 -0.005 0.000 1.034 322 V CA -1.024 61.286 62.300 0.016 0.000 0.865 322 V CB 1.863 33.700 31.823 0.022 0.000 0.995 322 V HN -0.191 nan 8.190 nan 0.000 0.424 323 V N 6.454 126.365 119.914 -0.005 0.000 2.408 323 V HA 0.478 4.578 4.120 -0.033 0.000 0.267 323 V C 0.382 176.452 176.094 -0.040 0.000 1.047 323 V CA -0.260 62.011 62.300 -0.049 0.000 0.937 323 V CB 0.663 32.469 31.823 -0.028 0.000 0.999 323 V HN 0.809 nan 8.190 nan 0.000 0.472 324 R N 2.829 123.259 120.500 -0.117 0.000 2.892 324 R HA 0.642 4.962 4.340 -0.033 0.000 0.265 324 R C -1.463 174.720 176.300 -0.196 0.000 1.025 324 R CA -0.655 55.417 56.100 -0.046 0.000 0.982 324 R CB 2.371 32.669 30.300 -0.003 0.000 1.185 324 R HN 0.598 nan 8.270 nan 0.000 0.484 325 W N 0.000 121.316 121.300 0.027 0.000 2.388 325 W HA 0.000 4.640 4.660 -0.033 0.000 0.303 325 W CA 0.000 57.362 57.345 0.029 0.000 1.226 325 W CB 0.000 29.485 29.460 0.042 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535