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 2aw6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKIGSVLKQ IRQELNYHQI DLYSGIMSKS VYIKVEADSR PISVEELSKF DATA SEQUENCE SERLGVNFFE ILNRAGMNTK SVNETGKEKL LISKIFTNPD LFDKNFQRIE DATA SEQUENCE PKRLTSLQYF SIYLGYISIA HHYNIEVPTF NKTITSDLKH LYDKRTTFFG DATA SEQUENCE IDYEIVSNLL NVLPYEEVSS IIKPMYPIVD SFGKDYDLTI QTVLKNALTI DATA SEQUENCE SIMNRNLKEA QYYINQFEHL KTIKNISING YYDLEINYLK QIYQFLTDKN DATA SEQUENCE IDSYLNAVNI INIFKIIGKE DIHRSLVEEL TKISAKE 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 0.000 175.818 176.300 -0.804 0.000 1.140 1 M CA 0.000 54.899 55.300 -0.668 0.000 0.988 1 M CB 0.000 32.193 32.600 -0.678 0.000 1.302 2 F N 0.021 119.966 119.950 -0.008 0.000 2.565 2 F HA 0.678 5.205 4.527 -0.001 0.000 0.313 2 F C 0.109 175.898 175.800 -0.017 0.000 1.091 2 F CA -1.306 56.686 58.000 -0.013 0.000 0.915 2 F CB 1.373 40.363 39.000 -0.017 0.000 1.208 2 F HN -0.172 nan 8.300 nan 0.000 0.453 3 K N 2.957 123.451 120.400 0.157 0.000 2.155 3 K HA 0.316 4.636 4.320 -0.001 0.000 0.240 3 K C 0.634 177.272 176.600 0.062 0.000 1.193 3 K CA 0.249 56.580 56.287 0.073 0.000 1.104 3 K CB -0.206 32.316 32.500 0.037 0.000 1.558 3 K HN 0.663 nan 8.250 nan 0.000 0.313 4 I N 0.419 121.029 120.570 0.066 0.000 2.233 4 I HA -0.169 4.001 4.170 -0.001 0.000 0.243 4 I C 2.264 178.386 176.117 0.008 0.000 1.093 4 I CA 1.269 62.587 61.300 0.030 0.000 1.380 4 I CB -0.348 37.676 38.000 0.039 0.000 1.067 4 I HN 0.768 nan 8.210 nan 0.000 0.413 5 G N 1.108 109.905 108.800 -0.006 0.000 2.476 5 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.218 5 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.218 5 G C 1.827 176.683 174.900 -0.073 0.000 1.164 5 G CA 1.356 46.416 45.100 -0.068 0.000 0.768 5 G HN 0.503 nan 8.290 nan 0.000 0.560 6 S N 0.058 115.732 115.700 -0.042 0.000 2.383 6 S HA -0.106 4.364 4.470 -0.001 0.000 0.229 6 S C 2.293 176.879 174.600 -0.023 0.000 1.030 6 S CA 1.627 59.806 58.200 -0.034 0.000 1.002 6 S CB -0.500 62.690 63.200 -0.018 0.000 0.829 6 S HN 0.115 nan 8.310 nan 0.000 0.467 7 V N 1.875 121.782 119.914 -0.013 0.000 2.427 7 V HA -0.052 4.067 4.120 -0.001 0.000 0.248 7 V C 2.578 178.671 176.094 -0.002 0.000 1.051 7 V CA 1.629 63.925 62.300 -0.007 0.000 1.048 7 V CB -0.758 31.060 31.823 -0.009 0.000 0.666 7 V HN 0.479 nan 8.190 nan 0.000 0.456 8 L N -0.098 121.121 121.223 -0.006 0.000 2.012 8 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 8 L C 2.586 179.460 176.870 0.008 0.000 1.073 8 L CA 2.243 57.086 54.840 0.006 0.000 0.748 8 L CB -0.663 41.383 42.059 -0.023 0.000 0.891 8 L HN 0.321 nan 8.230 nan 0.000 0.431 9 K N -0.024 120.359 120.400 -0.029 0.000 2.032 9 K HA -0.289 4.031 4.320 -0.001 0.000 0.209 9 K C 2.209 178.810 176.600 0.002 0.000 1.048 9 K CA 1.814 58.090 56.287 -0.018 0.000 0.927 9 K CB -0.148 32.322 32.500 -0.050 0.000 0.712 9 K HN 0.247 nan 8.250 nan 0.000 0.441 10 Q N 0.450 120.248 119.800 -0.004 0.000 2.045 10 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 10 Q C 2.144 178.148 176.000 0.006 0.000 0.991 10 Q CA 2.256 58.058 55.803 -0.001 0.000 0.851 10 Q CB -0.138 28.598 28.738 -0.002 0.000 0.911 10 Q HN 0.443 nan 8.270 nan 0.000 0.418 11 I N -0.123 120.459 120.570 0.020 0.000 2.202 11 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 11 I C 2.759 178.906 176.117 0.050 0.000 1.091 11 I CA 1.003 62.324 61.300 0.034 0.000 1.368 11 I CB -0.400 37.632 38.000 0.054 0.000 1.058 11 I HN 0.231 nan 8.210 nan 0.000 0.410 12 R N 0.885 121.431 120.500 0.078 0.000 2.094 12 R HA -0.258 4.082 4.340 -0.001 0.000 0.239 12 R C 2.316 178.641 176.300 0.041 0.000 1.137 12 R CA 2.071 58.244 56.100 0.122 0.000 0.943 12 R CB -0.237 30.141 30.300 0.130 0.000 0.850 12 R HN 0.453 nan 8.270 nan 0.000 0.433 13 Q N -0.516 119.288 119.800 0.006 0.000 2.119 13 Q HA -0.198 4.141 4.340 -0.001 0.000 0.201 13 Q C 1.876 177.839 176.000 -0.061 0.000 0.972 13 Q CA 1.563 57.344 55.803 -0.036 0.000 0.847 13 Q CB -0.016 28.707 28.738 -0.025 0.000 0.903 13 Q HN 0.285 nan 8.270 nan 0.000 0.433 14 E N 0.391 120.563 120.200 -0.046 0.000 2.204 14 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 14 E C 0.891 177.430 176.600 -0.102 0.000 0.989 14 E CA 0.831 57.197 56.400 -0.057 0.000 0.824 14 E CB 0.127 29.808 29.700 -0.032 0.000 0.756 14 E HN 0.151 nan 8.360 nan 0.000 0.477 15 L N 1.034 122.168 121.223 -0.149 0.000 2.667 15 L HA 0.225 4.565 4.340 -0.001 0.000 0.232 15 L C -0.078 176.513 176.870 -0.466 0.000 1.138 15 L CA 0.240 54.894 54.840 -0.311 0.000 0.921 15 L CB -0.634 41.207 42.059 -0.363 0.000 1.180 15 L HN 0.097 nan 8.230 nan 0.000 0.487 16 N N -0.963 117.568 118.700 -0.282 0.000 2.708 16 N HA -0.276 4.464 4.740 -0.001 0.000 0.249 16 N C -0.554 174.793 175.510 -0.271 0.000 1.097 16 N CA 0.738 53.633 53.050 -0.258 0.000 0.710 16 N CB -1.537 36.828 38.487 -0.203 0.000 1.032 16 N HN 0.201 nan 8.380 nan 0.000 0.551 17 Y N 0.547 120.783 120.300 -0.106 0.000 2.304 17 Y HA 0.269 4.819 4.550 -0.000 0.000 0.327 17 Y C 1.597 177.407 175.900 -0.151 0.000 1.209 17 Y CA -0.321 57.730 58.100 -0.081 0.000 1.299 17 Y CB 0.601 39.044 38.460 -0.028 0.000 1.249 17 Y HN 0.071 nan 8.280 nan 0.000 0.519 18 H N 2.368 121.539 119.070 0.169 0.000 2.525 18 H HA 0.093 4.649 4.556 -0.001 0.000 0.339 18 H C 0.745 176.103 175.328 0.050 0.000 1.109 18 H CA -0.170 55.931 56.048 0.089 0.000 1.352 18 H CB 1.318 31.110 29.762 0.051 0.000 1.461 18 H HN 0.803 nan 8.280 nan 0.000 0.533 19 Q N 1.369 121.305 119.800 0.227 0.000 2.182 19 Q HA -0.219 4.120 4.340 -0.001 0.000 0.213 19 Q C 1.886 177.860 176.000 -0.044 0.000 1.000 19 Q CA 1.987 57.937 55.803 0.245 0.000 0.889 19 Q CB -0.042 28.963 28.738 0.446 0.000 0.932 19 Q HN 0.570 nan 8.270 nan 0.000 0.415 20 I N 1.137 121.631 120.570 -0.128 0.000 2.163 20 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 20 I C 1.677 177.434 176.117 -0.600 0.000 1.085 20 I CA 1.467 62.375 61.300 -0.653 0.000 1.347 20 I CB -0.571 37.248 38.000 -0.302 0.000 1.044 20 I HN 0.104 nan 8.210 nan 0.000 0.408 21 D N 0.519 120.747 120.400 -0.286 0.000 2.280 21 D HA -0.178 4.462 4.640 -0.001 0.000 0.206 21 D C 2.105 178.208 176.300 -0.329 0.000 0.988 21 D CA 1.195 55.037 54.000 -0.264 0.000 0.886 21 D CB 0.008 40.696 40.800 -0.186 0.000 0.914 21 D HN 0.312 nan 8.370 nan 0.000 0.473 22 L N -0.436 120.539 121.223 -0.414 0.000 2.262 22 L HA -0.053 4.286 4.340 -0.001 0.000 0.197 22 L C 2.468 179.150 176.870 -0.314 0.000 1.073 22 L CA 0.674 55.263 54.840 -0.419 0.000 0.800 22 L CB -0.832 40.806 42.059 -0.701 0.000 0.987 22 L HN 0.130 nan 8.230 nan 0.000 0.470 23 Y N 0.236 120.243 120.300 -0.488 0.000 2.420 23 Y HA 0.101 4.651 4.550 -0.001 0.000 0.292 23 Y C 1.619 177.497 175.900 -0.037 0.000 1.119 23 Y CA -0.238 57.731 58.100 -0.218 0.000 1.229 23 Y CB -1.145 37.167 38.460 -0.247 0.000 1.026 23 Y HN 0.108 nan 8.280 nan 0.000 0.554 24 S N 1.037 116.507 115.700 -0.383 0.000 2.544 24 S HA 0.337 4.806 4.470 -0.001 0.000 0.290 24 S C 1.262 175.830 174.600 -0.053 0.000 1.276 24 S CA 0.075 58.160 58.200 -0.192 0.000 1.075 24 S CB 0.317 63.326 63.200 -0.319 0.000 0.849 24 S HN 1.321 nan 8.310 nan 0.000 0.494 25 G N 2.527 111.335 108.800 0.013 0.000 2.143 25 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 25 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 25 G C 0.266 175.178 174.900 0.019 0.000 0.991 25 G CA 0.507 45.612 45.100 0.009 0.000 0.689 25 G HN 0.780 nan 8.290 nan 0.000 0.522 26 I N -1.169 119.440 120.570 0.065 0.000 4.317 26 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 26 I C 0.960 177.143 176.117 0.110 0.000 1.164 26 I CA 0.893 62.228 61.300 0.057 0.000 1.312 26 I CB 0.237 38.260 38.000 0.039 0.000 1.569 26 I HN 0.395 nan 8.210 nan 0.000 0.450 27 M N -0.602 119.117 119.600 0.199 0.000 3.008 27 M HA 0.491 4.970 4.480 -0.001 0.000 0.271 27 M C -0.760 175.651 176.300 0.185 0.000 1.265 27 M CA -0.797 54.612 55.300 0.181 0.000 0.817 27 M CB 1.816 34.541 32.600 0.209 0.000 1.638 27 M HN -0.053 nan 8.290 nan 0.000 0.479 28 S N 0.146 115.889 115.700 0.073 0.000 2.603 28 S HA 0.272 4.742 4.470 -0.001 0.000 0.268 28 S C 0.619 175.025 174.600 -0.323 0.000 1.317 28 S CA -0.213 57.962 58.200 -0.041 0.000 1.012 28 S CB 1.580 64.761 63.200 -0.032 0.000 0.926 28 S HN 0.917 nan 8.310 nan 0.000 0.539 29 K N 0.974 121.001 120.400 -0.622 0.000 1.991 29 K HA -0.167 4.153 4.320 -0.001 0.000 0.212 29 K C 2.393 178.771 176.600 -0.370 0.000 1.049 29 K CA 1.947 57.654 56.287 -0.967 0.000 0.932 29 K CB -0.799 31.352 32.500 -0.581 0.000 0.717 29 K HN 0.847 nan 8.250 nan 0.000 0.441 30 S N 0.080 115.663 115.700 -0.195 0.000 2.400 30 S HA -0.121 4.349 4.470 -0.001 0.000 0.232 30 S C 2.066 176.624 174.600 -0.070 0.000 1.025 30 S CA 1.466 59.607 58.200 -0.098 0.000 0.993 30 S CB -0.555 62.608 63.200 -0.061 0.000 0.808 30 S HN 0.160 nan 8.310 nan 0.000 0.478 31 V N 0.629 120.511 119.914 -0.054 0.000 2.323 31 V HA -0.089 4.030 4.120 -0.001 0.000 0.244 31 V C 2.207 178.320 176.094 0.032 0.000 1.041 31 V CA 1.922 64.223 62.300 0.002 0.000 1.025 31 V CB -0.899 30.946 31.823 0.038 0.000 0.656 31 V HN 0.667 nan 8.190 nan 0.000 0.451 32 Y N 0.398 120.644 120.300 -0.090 0.000 2.224 32 Y HA -0.223 4.326 4.550 -0.001 0.000 0.289 32 Y C 2.214 178.075 175.900 -0.065 0.000 1.146 32 Y CA 1.682 59.754 58.100 -0.046 0.000 1.182 32 Y CB -0.139 38.307 38.460 -0.024 0.000 0.983 32 Y HN 0.212 nan 8.280 nan 0.000 0.524 33 I N 0.359 120.849 120.570 -0.133 0.000 2.264 33 I HA -0.337 3.833 4.170 -0.001 0.000 0.248 33 I C 2.157 178.172 176.117 -0.169 0.000 1.111 33 I CA 1.645 62.848 61.300 -0.161 0.000 1.382 33 I CB -0.334 37.620 38.000 -0.077 0.000 1.060 33 I HN 0.152 nan 8.210 nan 0.000 0.418 34 K N 0.081 120.409 120.400 -0.119 0.000 2.217 34 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 34 K C 2.023 178.559 176.600 -0.107 0.000 1.051 34 K CA 0.898 57.133 56.287 -0.087 0.000 0.952 34 K CB -0.003 32.470 32.500 -0.044 0.000 0.736 34 K HN 0.159 nan 8.250 nan 0.000 0.453 35 V N 1.651 121.472 119.914 -0.156 0.000 2.270 35 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 35 V C 1.911 177.870 176.094 -0.224 0.000 1.043 35 V CA 1.709 63.919 62.300 -0.150 0.000 1.014 35 V CB -0.380 31.390 31.823 -0.088 0.000 0.645 35 V HN 0.303 nan 8.190 nan 0.000 0.447 36 E N 0.406 120.366 120.200 -0.401 0.000 2.204 36 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 36 E C 2.170 178.671 176.600 -0.166 0.000 0.990 36 E CA 1.187 57.401 56.400 -0.309 0.000 0.821 36 E CB -0.259 29.210 29.700 -0.386 0.000 0.750 36 E HN 0.601 nan 8.360 nan 0.000 0.477 37 A N 1.020 123.754 122.820 -0.144 0.000 2.168 37 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 37 A C 0.365 177.911 177.584 -0.064 0.000 1.152 37 A CA 0.536 52.521 52.037 -0.087 0.000 0.716 37 A CB 0.107 19.062 19.000 -0.074 0.000 0.794 37 A HN 0.153 nan 8.150 nan 0.000 0.465 38 D N -0.618 119.742 120.400 -0.067 0.000 2.723 38 D HA -0.149 4.491 4.640 -0.001 0.000 0.236 38 D C 1.090 177.373 176.300 -0.029 0.000 1.138 38 D CA 1.129 55.107 54.000 -0.037 0.000 0.676 38 D CB -1.345 39.441 40.800 -0.024 0.000 1.069 38 D HN 0.699 nan 8.370 nan 0.000 0.430 39 S N -1.203 114.478 115.700 -0.033 0.000 2.499 39 S HA 0.016 4.486 4.470 -0.001 0.000 0.225 39 S C 0.967 175.559 174.600 -0.014 0.000 1.050 39 S CA -0.234 57.952 58.200 -0.024 0.000 0.928 39 S CB 1.107 64.290 63.200 -0.028 0.000 0.803 39 S HN 0.316 nan 8.310 nan 0.000 0.506 40 R N 3.222 123.716 120.500 -0.011 0.000 2.294 40 R HA 0.448 4.788 4.340 -0.001 0.000 0.319 40 R C -2.882 173.431 176.300 0.021 0.000 0.984 40 R CA -2.076 54.027 56.100 0.006 0.000 0.861 40 R CB 0.923 31.231 30.300 0.013 0.000 1.104 40 R HN 0.178 nan 8.270 nan 0.000 0.451 41 P HA 0.049 nan 4.420 nan 0.000 0.271 41 P C -0.442 176.897 177.300 0.064 0.000 1.218 41 P CA -0.097 63.029 63.100 0.043 0.000 0.780 41 P CB 0.979 32.700 31.700 0.035 0.000 0.901 42 I N 1.534 122.154 120.570 0.084 0.000 2.428 42 I HA 0.185 4.354 4.170 -0.001 0.000 0.296 42 I C 0.647 176.817 176.117 0.087 0.000 0.985 42 I CA -0.532 60.836 61.300 0.113 0.000 1.260 42 I CB 1.468 39.566 38.000 0.163 0.000 1.389 42 I HN 0.444 nan 8.210 nan 0.000 0.484 43 S N 5.236 120.978 115.700 0.069 0.000 2.603 43 S HA 0.170 4.639 4.470 -0.001 0.000 0.268 43 S C 1.030 175.663 174.600 0.056 0.000 1.317 43 S CA -0.697 57.530 58.200 0.045 0.000 1.012 43 S CB 1.756 64.964 63.200 0.014 0.000 0.926 43 S HN 0.545 nan 8.310 nan 0.000 0.539 44 V N 2.084 122.033 119.914 0.059 0.000 2.295 44 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 44 V C 2.804 178.916 176.094 0.030 0.000 1.049 44 V CA 2.355 64.712 62.300 0.096 0.000 1.024 44 V CB -1.187 30.672 31.823 0.060 0.000 0.648 44 V HN 1.061 nan 8.190 nan 0.000 0.447 45 E N 0.007 120.186 120.200 -0.035 0.000 2.070 45 E HA -0.304 4.046 4.350 -0.001 0.000 0.197 45 E C 2.199 178.723 176.600 -0.127 0.000 1.004 45 E CA 2.042 58.390 56.400 -0.086 0.000 0.805 45 E CB -0.076 29.578 29.700 -0.076 0.000 0.744 45 E HN 0.726 nan 8.360 nan 0.000 0.451 46 E N 0.189 120.304 120.200 -0.141 0.000 2.038 46 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 46 E C 2.180 178.534 176.600 -0.411 0.000 1.000 46 E CA 1.149 57.344 56.400 -0.341 0.000 0.803 46 E CB -0.195 29.374 29.700 -0.218 0.000 0.750 46 E HN 0.178 nan 8.360 nan 0.000 0.448 47 L N 0.902 122.109 121.223 -0.027 0.000 2.042 47 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 47 L C 2.347 179.388 176.870 0.284 0.000 1.076 47 L CA 1.990 56.950 54.840 0.201 0.000 0.749 47 L CB -0.784 41.422 42.059 0.244 0.000 0.893 47 L HN 0.025 nan 8.230 nan 0.000 0.432 48 S N -0.916 114.915 115.700 0.218 0.000 2.368 48 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 48 S C 2.092 176.699 174.600 0.012 0.000 1.030 48 S CA 1.608 59.842 58.200 0.057 0.000 0.999 48 S CB -0.230 62.826 63.200 -0.240 0.000 0.844 48 S HN 0.579 nan 8.310 nan 0.000 0.459 49 K N -0.443 119.889 120.400 -0.113 0.000 2.057 49 K HA -0.016 4.303 4.320 -0.001 0.000 0.206 49 K C 1.774 178.356 176.600 -0.030 0.000 1.050 49 K CA 1.374 57.574 56.287 -0.146 0.000 0.935 49 K CB -0.324 32.006 32.500 -0.284 0.000 0.715 49 K HN 0.384 nan 8.250 nan 0.000 0.439 50 F N 1.458 121.449 119.950 0.069 0.000 2.186 50 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 50 F C 2.542 178.383 175.800 0.068 0.000 1.090 50 F CA 0.744 58.782 58.000 0.064 0.000 1.307 50 F CB -0.985 38.084 39.000 0.116 0.000 1.019 50 F HN -0.091 nan 8.300 nan 0.000 0.489 51 S N -0.504 115.366 115.700 0.284 0.000 2.383 51 S HA -0.262 4.208 4.470 -0.001 0.000 0.229 51 S C 2.049 176.741 174.600 0.154 0.000 1.030 51 S CA 1.582 59.914 58.200 0.219 0.000 1.002 51 S CB -0.319 63.057 63.200 0.293 0.000 0.829 51 S HN 0.499 nan 8.310 nan 0.000 0.467 52 E N 0.645 120.914 120.200 0.115 0.000 2.072 52 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 52 E C 2.251 178.876 176.600 0.042 0.000 0.982 52 E CA 0.625 57.064 56.400 0.065 0.000 0.803 52 E CB 0.078 29.795 29.700 0.028 0.000 0.755 52 E HN 0.174 nan 8.360 nan 0.000 0.453 53 R N 0.201 120.724 120.500 0.038 0.000 2.105 53 R HA -0.135 4.205 4.340 -0.001 0.000 0.239 53 R C 2.410 178.645 176.300 -0.108 0.000 1.135 53 R CA 1.071 57.136 56.100 -0.058 0.000 0.967 53 R CB -0.571 29.705 30.300 -0.041 0.000 0.861 53 R HN 0.337 nan 8.270 nan 0.000 0.442 54 L N -1.282 119.964 121.223 0.039 0.000 2.162 54 L HA 0.150 4.490 4.340 -0.001 0.000 0.205 54 L C 1.454 178.443 176.870 0.198 0.000 1.086 54 L CA 0.885 55.824 54.840 0.166 0.000 0.778 54 L CB -0.216 41.954 42.059 0.184 0.000 0.928 54 L HN 0.414 nan 8.230 nan 0.000 0.446 55 G N 0.122 109.001 108.800 0.132 0.000 2.141 55 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.231 55 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.231 55 G C -0.014 174.952 174.900 0.109 0.000 0.984 55 G CA -0.072 45.097 45.100 0.116 0.000 0.660 55 G HN 0.092 nan 8.290 nan 0.000 0.525 56 V N 0.600 120.584 119.914 0.117 0.000 2.398 56 V HA 0.459 4.579 4.120 -0.001 0.000 0.286 56 V C 0.785 176.951 176.094 0.119 0.000 1.026 56 V CA -0.865 61.497 62.300 0.103 0.000 0.868 56 V CB 1.550 33.427 31.823 0.090 0.000 0.982 56 V HN 0.450 nan 8.190 nan 0.000 0.443 57 N N 2.323 121.098 118.700 0.124 0.000 2.219 57 N HA -0.132 4.608 4.740 -0.001 0.000 0.263 57 N C 0.716 176.343 175.510 0.195 0.000 1.269 57 N CA 0.420 53.575 53.050 0.176 0.000 0.831 57 N CB 0.157 38.747 38.487 0.170 0.000 1.059 57 N HN 0.637 nan 8.380 nan 0.000 0.475 58 F N 3.946 123.952 119.950 0.093 0.000 2.095 58 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 58 F C 1.244 176.994 175.800 -0.083 0.000 1.104 58 F CA 1.556 59.543 58.000 -0.021 0.000 1.232 58 F CB -0.193 38.743 39.000 -0.107 0.000 0.987 58 F HN 0.605 nan 8.300 nan 0.000 0.475 59 F N 0.614 120.625 119.950 0.102 0.000 2.259 59 F HA -0.080 4.446 4.527 -0.001 0.000 0.298 59 F C 2.496 178.249 175.800 -0.079 0.000 1.088 59 F CA 1.463 59.455 58.000 -0.012 0.000 1.358 59 F CB -0.738 38.324 39.000 0.103 0.000 1.040 59 F HN 0.076 nan 8.300 nan 0.000 0.505 60 E N 1.107 121.389 120.200 0.136 0.000 2.031 60 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 60 E C 2.241 178.826 176.600 -0.025 0.000 0.994 60 E CA 1.605 58.039 56.400 0.057 0.000 0.800 60 E CB -0.269 29.472 29.700 0.068 0.000 0.752 60 E HN 0.398 nan 8.360 nan 0.000 0.447 61 I N 0.981 121.508 120.570 -0.071 0.000 2.248 61 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 61 I C 2.433 178.439 176.117 -0.184 0.000 1.107 61 I CA 0.963 62.193 61.300 -0.116 0.000 1.373 61 I CB -0.286 37.636 38.000 -0.130 0.000 1.055 61 I HN 0.253 nan 8.210 nan 0.000 0.418 62 L N 0.228 121.272 121.223 -0.297 0.000 2.017 62 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 62 L C 2.373 179.124 176.870 -0.199 0.000 1.073 62 L CA 1.575 56.229 54.840 -0.310 0.000 0.745 62 L CB -0.813 41.006 42.059 -0.399 0.000 0.894 62 L HN 0.355 nan 8.230 nan 0.000 0.432 63 N N 0.132 118.767 118.700 -0.108 0.000 2.061 63 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 63 N C 1.920 177.394 175.510 -0.060 0.000 1.030 63 N CA 1.501 54.513 53.050 -0.064 0.000 0.856 63 N CB -0.137 38.344 38.487 -0.010 0.000 1.023 63 N HN 0.347 nan 8.380 nan 0.000 0.424 64 R N 0.756 121.226 120.500 -0.049 0.000 2.120 64 R HA -0.030 4.310 4.340 -0.001 0.000 0.234 64 R C 2.153 178.435 176.300 -0.031 0.000 1.123 64 R CA 1.115 57.197 56.100 -0.030 0.000 0.975 64 R CB -0.186 30.102 30.300 -0.021 0.000 0.866 64 R HN 0.213 nan 8.270 nan 0.000 0.446 65 A N -0.033 122.749 122.820 -0.064 0.000 2.119 65 A HA 0.130 4.450 4.320 -0.001 0.000 0.217 65 A C 1.397 178.977 177.584 -0.007 0.000 1.153 65 A CA 1.141 53.155 52.037 -0.038 0.000 0.692 65 A CB 0.006 18.960 19.000 -0.078 0.000 0.799 65 A HN 0.466 nan 8.150 nan 0.000 0.458 66 G N -1.969 106.787 108.800 -0.072 0.000 2.157 66 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.118 66 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.118 66 G C 0.479 175.267 174.900 -0.185 0.000 1.032 66 G CA 0.226 45.313 45.100 -0.023 0.000 0.697 66 G HN 0.194 nan 8.290 nan 0.000 0.495 67 M N 0.801 120.217 119.600 -0.307 0.000 2.492 67 M HA 0.093 4.573 4.480 -0.001 0.000 0.255 67 M C 2.231 178.468 176.300 -0.105 0.000 1.139 67 M CA 1.126 56.242 55.300 -0.307 0.000 1.096 67 M CB -0.754 31.619 32.600 -0.378 0.000 1.360 67 M HN 0.395 nan 8.290 nan 0.000 0.480 68 N N 1.883 120.546 118.700 -0.062 0.000 2.223 68 N HA -0.092 4.647 4.740 -0.001 0.000 0.185 68 N C 0.686 176.200 175.510 0.007 0.000 1.016 68 N CA 1.419 54.462 53.050 -0.012 0.000 0.863 68 N CB -1.446 37.039 38.487 -0.004 0.000 0.983 68 N HN 0.414 nan 8.380 nan 0.000 0.429 69 T N -2.180 112.382 114.554 0.013 0.000 2.754 69 T HA 0.326 4.675 4.350 -0.001 0.000 0.286 69 T C 0.740 175.464 174.700 0.040 0.000 0.997 69 T CA -0.482 61.637 62.100 0.032 0.000 0.982 69 T CB 1.230 70.125 68.868 0.045 0.000 1.027 69 T HN 0.122 nan 8.240 nan 0.000 0.529 70 K N -0.239 120.188 120.400 0.046 0.000 2.367 70 K HA 0.174 4.494 4.320 -0.001 0.000 0.195 70 K C 2.049 178.685 176.600 0.060 0.000 1.060 70 K CA 0.005 56.322 56.287 0.050 0.000 1.022 70 K CB 0.358 32.883 32.500 0.043 0.000 0.894 70 K HN 0.451 nan 8.250 nan 0.000 0.540 71 S N 1.531 117.268 115.700 0.063 0.000 2.641 71 S HA -0.091 4.379 4.470 -0.001 0.000 0.239 71 S C 1.953 176.606 174.600 0.088 0.000 0.972 71 S CA 0.895 59.134 58.200 0.065 0.000 0.954 71 S CB -0.587 62.648 63.200 0.059 0.000 0.767 71 S HN 0.309 nan 8.310 nan 0.000 0.539 72 V N 0.683 120.670 119.914 0.122 0.000 2.515 72 V HA -0.055 4.065 4.120 -0.001 0.000 0.250 72 V C 0.453 176.629 176.094 0.136 0.000 1.058 72 V CA 1.329 63.748 62.300 0.199 0.000 1.064 72 V CB -0.912 31.090 31.823 0.299 0.000 0.675 72 V HN 0.671 nan 8.190 nan 0.000 0.461 73 N N -1.627 117.129 118.700 0.093 0.000 2.774 73 N HA 0.301 5.040 4.740 -0.001 0.000 0.264 73 N C 0.289 175.822 175.510 0.039 0.000 1.415 73 N CA -0.306 52.781 53.050 0.062 0.000 0.815 73 N CB 0.938 39.464 38.487 0.065 0.000 1.514 73 N HN 0.152 nan 8.380 nan 0.000 0.523 74 E N -0.376 119.844 120.200 0.035 0.000 2.065 74 E HA -0.229 4.121 4.350 -0.001 0.000 0.201 74 E C 0.984 177.569 176.600 -0.026 0.000 1.016 74 E CA 2.633 59.053 56.400 0.033 0.000 0.818 74 E CB -0.571 29.177 29.700 0.081 0.000 0.749 74 E HN 0.716 nan 8.360 nan 0.000 0.453 75 T N 0.469 114.960 114.554 -0.104 0.000 2.665 75 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 75 T C 1.992 176.638 174.700 -0.091 0.000 1.035 75 T CA 1.444 63.413 62.100 -0.219 0.000 1.151 75 T CB -0.891 67.852 68.868 -0.208 0.000 0.862 75 T HN 0.452 nan 8.240 nan 0.000 0.438 76 G N 2.044 110.830 108.800 -0.023 0.000 2.446 76 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 76 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 76 G C 1.555 176.470 174.900 0.025 0.000 1.168 76 G CA 0.852 45.960 45.100 0.013 0.000 0.771 76 G HN 0.475 nan 8.290 nan 0.000 0.551 77 K N 0.361 120.779 120.400 0.030 0.000 2.034 77 K HA -0.142 4.178 4.320 -0.001 0.000 0.214 77 K C 2.301 178.934 176.600 0.055 0.000 1.051 77 K CA 1.408 57.721 56.287 0.044 0.000 0.931 77 K CB -0.272 32.257 32.500 0.048 0.000 0.715 77 K HN 0.196 nan 8.250 nan 0.000 0.446 78 E N 1.227 121.458 120.200 0.052 0.000 2.118 78 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 78 E C 1.883 178.548 176.600 0.107 0.000 0.992 78 E CA 1.237 57.694 56.400 0.096 0.000 0.804 78 E CB -0.072 29.669 29.700 0.067 0.000 0.741 78 E HN 0.351 nan 8.360 nan 0.000 0.458 79 K N 0.218 120.654 120.400 0.060 0.000 2.155 79 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 79 K C 2.326 178.955 176.600 0.048 0.000 1.052 79 K CA 0.445 56.768 56.287 0.060 0.000 0.948 79 K CB -0.028 32.498 32.500 0.043 0.000 0.728 79 K HN 0.082 nan 8.250 nan 0.000 0.448 80 L N 0.583 121.833 121.223 0.046 0.000 2.156 80 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 80 L C 2.182 179.077 176.870 0.043 0.000 1.095 80 L CA 0.248 55.112 54.840 0.039 0.000 0.770 80 L CB -0.216 41.866 42.059 0.039 0.000 0.914 80 L HN 0.108 nan 8.230 nan 0.000 0.439 81 L N 0.080 121.338 121.223 0.058 0.000 2.187 81 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 81 L C 2.355 179.240 176.870 0.025 0.000 1.100 81 L CA 1.583 56.461 54.840 0.062 0.000 0.765 81 L CB -0.467 41.657 42.059 0.108 0.000 0.904 81 L HN 0.127 nan 8.230 nan 0.000 0.437 82 I N -1.267 119.305 120.570 0.004 0.000 2.151 82 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 82 I C 2.413 178.531 176.117 0.001 0.000 1.080 82 I CA 1.558 62.818 61.300 -0.067 0.000 1.339 82 I CB -1.386 36.585 38.000 -0.048 0.000 1.039 82 I HN 0.254 nan 8.210 nan 0.000 0.409 83 S N 0.633 116.349 115.700 0.027 0.000 2.353 83 S HA -0.222 4.248 4.470 -0.001 0.000 0.222 83 S C 1.992 176.664 174.600 0.119 0.000 1.035 83 S CA 1.540 59.785 58.200 0.075 0.000 1.025 83 S CB -0.251 62.975 63.200 0.044 0.000 0.902 83 S HN 0.269 nan 8.310 nan 0.000 0.440 84 K N 1.318 121.761 120.400 0.071 0.000 2.034 84 K HA -0.057 4.263 4.320 -0.001 0.000 0.214 84 K C 1.813 178.448 176.600 0.059 0.000 1.051 84 K CA 1.520 57.843 56.287 0.059 0.000 0.931 84 K CB -0.559 31.968 32.500 0.045 0.000 0.715 84 K HN 0.370 nan 8.250 nan 0.000 0.446 85 I N -0.450 120.148 120.570 0.047 0.000 2.315 85 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 85 I C 2.038 178.215 176.117 0.100 0.000 1.117 85 I CA 0.858 62.181 61.300 0.039 0.000 1.404 85 I CB -0.303 37.666 38.000 -0.053 0.000 1.071 85 I HN 0.109 nan 8.210 nan 0.000 0.419 86 F N 2.292 122.247 119.950 0.009 0.000 2.095 86 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 86 F C 2.696 178.584 175.800 0.147 0.000 1.104 86 F CA 2.343 60.397 58.000 0.091 0.000 1.232 86 F CB -0.598 38.408 39.000 0.011 0.000 0.987 86 F HN 0.114 nan 8.300 nan 0.000 0.475 87 T N -2.272 112.311 114.554 0.048 0.000 2.942 87 T HA -0.032 4.318 4.350 -0.001 0.000 0.265 87 T C 0.720 175.358 174.700 -0.103 0.000 1.062 87 T CA 0.974 63.043 62.100 -0.052 0.000 1.139 87 T CB -0.720 68.180 68.868 0.053 0.000 0.883 87 T HN 0.323 nan 8.240 nan 0.000 0.468 88 N N 2.530 121.186 118.700 -0.072 0.000 3.012 88 N HA 0.265 5.004 4.740 -0.001 0.000 0.270 88 N C -2.238 173.204 175.510 -0.114 0.000 1.469 88 N CA -1.728 51.265 53.050 -0.095 0.000 0.928 88 N CB 1.739 40.203 38.487 -0.038 0.000 1.219 88 N HN 0.224 nan 8.380 nan 0.000 0.492 89 P HA -0.158 nan 4.420 nan 0.000 0.219 89 P C 0.058 177.305 177.300 -0.089 0.000 1.146 89 P CA 1.240 64.183 63.100 -0.261 0.000 0.808 89 P CB 0.276 31.530 31.700 -0.743 0.000 0.779 90 D N 0.243 120.583 120.400 -0.099 0.000 2.315 90 D HA -0.128 4.511 4.640 -0.001 0.000 0.211 90 D C 1.615 177.942 176.300 0.045 0.000 0.977 90 D CA 0.793 54.777 54.000 -0.027 0.000 0.894 90 D CB -0.696 40.079 40.800 -0.040 0.000 0.910 90 D HN 0.280 nan 8.370 nan 0.000 0.490 91 L N -0.729 120.528 121.223 0.056 0.000 2.591 91 L HA 0.144 4.484 4.340 -0.001 0.000 0.228 91 L C 1.618 178.576 176.870 0.148 0.000 1.133 91 L CA -0.273 54.617 54.840 0.084 0.000 0.880 91 L CB -0.334 41.758 42.059 0.056 0.000 1.033 91 L HN -0.009 nan 8.230 nan 0.000 0.450 92 F N 1.953 121.926 119.950 0.038 0.000 2.010 92 F HA -0.274 4.252 4.527 -0.001 0.000 0.296 92 F C 2.249 178.172 175.800 0.205 0.000 1.146 92 F CA 2.057 60.118 58.000 0.102 0.000 1.181 92 F CB -0.044 38.969 39.000 0.023 0.000 0.965 92 F HN 0.113 nan 8.300 nan 0.000 0.480 93 D N 0.423 121.084 120.400 0.435 0.000 2.126 93 D HA -0.242 4.398 4.640 -0.001 0.000 0.190 93 D C 2.147 178.549 176.300 0.170 0.000 1.001 93 D CA 1.727 55.939 54.000 0.353 0.000 0.841 93 D CB -0.514 40.455 40.800 0.282 0.000 0.949 93 D HN 0.148 nan 8.370 nan 0.000 0.446 94 K N 0.707 121.181 120.400 0.123 0.000 2.063 94 K HA -0.066 4.254 4.320 -0.001 0.000 0.208 94 K C 1.760 178.389 176.600 0.049 0.000 1.048 94 K CA 1.012 57.344 56.287 0.074 0.000 0.928 94 K CB -0.136 32.404 32.500 0.066 0.000 0.713 94 K HN 0.119 nan 8.250 nan 0.000 0.442 95 N N -0.638 118.106 118.700 0.072 0.000 2.109 95 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 95 N C 1.664 177.154 175.510 -0.033 0.000 1.034 95 N CA 1.000 54.103 53.050 0.088 0.000 0.846 95 N CB -0.400 38.235 38.487 0.246 0.000 1.010 95 N HN 0.096 nan 8.380 nan 0.000 0.425 96 F N 2.702 122.483 119.950 -0.282 0.000 2.184 96 F HA -0.208 4.319 4.527 -0.001 0.000 0.301 96 F C 2.296 177.936 175.800 -0.267 0.000 1.076 96 F CA 1.514 59.219 58.000 -0.492 0.000 1.295 96 F CB -0.370 38.221 39.000 -0.683 0.000 1.026 96 F HN 0.093 nan 8.300 nan 0.000 0.494 97 Q N -0.671 119.004 119.800 -0.208 0.000 2.224 97 Q HA -0.192 4.148 4.340 -0.001 0.000 0.203 97 Q C 2.384 178.242 176.000 -0.237 0.000 0.970 97 Q CA 1.465 57.131 55.803 -0.228 0.000 0.865 97 Q CB -0.191 28.500 28.738 -0.078 0.000 0.922 97 Q HN 0.430 nan 8.270 nan 0.000 0.445 98 R N -0.045 120.337 120.500 -0.198 0.000 2.112 98 R HA -0.018 4.321 4.340 -0.001 0.000 0.216 98 R C 1.893 178.056 176.300 -0.229 0.000 1.080 98 R CA 0.457 56.458 56.100 -0.166 0.000 0.996 98 R CB 0.264 30.513 30.300 -0.085 0.000 0.902 98 R HN 0.167 nan 8.270 nan 0.000 0.449 99 I N 1.401 121.788 120.570 -0.305 0.000 2.193 99 I HA -0.195 3.975 4.170 -0.001 0.000 0.240 99 I C 2.463 178.374 176.117 -0.343 0.000 1.084 99 I CA 1.081 62.191 61.300 -0.316 0.000 1.365 99 I CB -1.232 36.433 38.000 -0.559 0.000 1.064 99 I HN 0.304 nan 8.210 nan 0.000 0.410 100 E N 1.891 121.794 120.200 -0.495 0.000 2.086 100 E HA -0.229 4.121 4.350 -0.001 0.000 0.205 100 E C -0.606 175.749 176.600 -0.408 0.000 1.027 100 E CA 2.338 58.426 56.400 -0.520 0.000 0.830 100 E CB -1.323 27.863 29.700 -0.856 0.000 0.751 100 E HN 0.275 nan 8.360 nan 0.000 0.456 101 P HA -0.109 nan 4.420 nan 0.000 0.223 101 P C 0.718 177.855 177.300 -0.271 0.000 1.151 101 P CA 1.318 64.257 63.100 -0.268 0.000 0.787 101 P CB -0.175 31.392 31.700 -0.223 0.000 0.788 102 K N 0.308 120.504 120.400 -0.340 0.000 2.426 102 K HA 0.049 4.369 4.320 -0.001 0.000 0.193 102 K C 2.202 178.620 176.600 -0.304 0.000 1.028 102 K CA 0.032 56.054 56.287 -0.442 0.000 1.047 102 K CB -0.187 31.800 32.500 -0.855 0.000 0.821 102 K HN 0.218 nan 8.250 nan 0.000 0.513 103 R N 1.161 121.538 120.500 -0.206 0.000 2.170 103 R HA -0.121 4.219 4.340 -0.001 0.000 0.242 103 R C 1.257 177.681 176.300 0.206 0.000 1.145 103 R CA 1.278 57.355 56.100 -0.038 0.000 0.984 103 R CB -0.520 29.510 30.300 -0.450 0.000 0.869 103 R HN 0.159 nan 8.270 nan 0.000 0.455 104 L N 1.376 122.652 121.223 0.088 0.000 2.818 104 L HA 0.214 4.553 4.340 -0.001 0.000 0.243 104 L C 0.956 177.882 176.870 0.094 0.000 1.185 104 L CA -0.211 54.709 54.840 0.132 0.000 0.988 104 L CB 0.630 42.723 42.059 0.057 0.000 1.292 104 L HN 0.172 nan 8.230 nan 0.000 0.519 105 T N -1.119 113.481 114.554 0.077 0.000 2.735 105 T HA -0.021 4.329 4.350 -0.001 0.000 0.256 105 T C 0.986 175.767 174.700 0.134 0.000 1.042 105 T CA 0.988 63.128 62.100 0.068 0.000 1.147 105 T CB 0.020 68.891 68.868 0.005 0.000 0.865 105 T HN 0.435 nan 8.240 nan 0.000 0.421 106 S N 0.749 116.587 115.700 0.229 0.000 2.568 106 S HA 0.528 4.997 4.470 -0.001 0.000 0.293 106 S C 0.738 175.473 174.600 0.224 0.000 1.089 106 S CA -0.925 57.393 58.200 0.197 0.000 0.945 106 S CB 1.334 64.655 63.200 0.201 0.000 1.077 106 S HN -0.031 nan 8.310 nan 0.000 0.485 107 L N 1.086 122.408 121.223 0.164 0.000 2.189 107 L HA -0.114 4.225 4.340 -0.001 0.000 0.214 107 L C 2.632 179.661 176.870 0.266 0.000 1.097 107 L CA 1.643 56.605 54.840 0.203 0.000 0.764 107 L CB -1.695 40.472 42.059 0.181 0.000 0.900 107 L HN 0.761 nan 8.230 nan 0.000 0.436 108 Q N -1.050 118.867 119.800 0.194 0.000 2.046 108 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 108 Q C 2.269 178.339 176.000 0.116 0.000 0.975 108 Q CA 1.494 57.370 55.803 0.122 0.000 0.836 108 Q CB -0.426 28.322 28.738 0.016 0.000 0.896 108 Q HN 0.447 nan 8.270 nan 0.000 0.428 109 Y N -0.408 119.998 120.300 0.177 0.000 2.224 109 Y HA -0.192 4.357 4.550 -0.000 0.000 0.289 109 Y C 2.090 178.131 175.900 0.234 0.000 1.146 109 Y CA 0.965 59.164 58.100 0.165 0.000 1.182 109 Y CB -0.497 38.028 38.460 0.109 0.000 0.983 109 Y HN 0.082 nan 8.280 nan 0.000 0.524 110 F N -0.480 119.655 119.950 0.308 0.000 2.171 110 F HA -0.254 4.273 4.527 -0.001 0.000 0.300 110 F C 2.748 178.755 175.800 0.344 0.000 1.090 110 F CA 1.691 59.884 58.000 0.321 0.000 1.293 110 F CB -0.571 38.578 39.000 0.247 0.000 1.013 110 F HN -0.029 nan 8.300 nan 0.000 0.486 111 S N 0.396 116.333 115.700 0.394 0.000 2.356 111 S HA -0.203 4.267 4.470 -0.001 0.000 0.223 111 S C 2.101 176.817 174.600 0.194 0.000 1.032 111 S CA 1.838 60.203 58.200 0.274 0.000 1.005 111 S CB -0.583 62.763 63.200 0.243 0.000 0.867 111 S HN 0.415 nan 8.310 nan 0.000 0.449 112 I N 0.291 120.992 120.570 0.218 0.000 2.179 112 I HA -0.157 4.013 4.170 -0.001 0.000 0.242 112 I C 2.307 178.625 176.117 0.336 0.000 1.088 112 I CA 1.745 63.201 61.300 0.261 0.000 1.357 112 I CB -0.714 37.440 38.000 0.256 0.000 1.051 112 I HN 0.384 nan 8.210 nan 0.000 0.409 113 Y N 2.159 122.528 120.300 0.115 0.000 2.081 113 Y HA -0.286 4.264 4.550 -0.001 0.000 0.280 113 Y C 2.313 178.244 175.900 0.052 0.000 1.163 113 Y CA 1.686 59.812 58.100 0.044 0.000 1.135 113 Y CB -0.643 37.733 38.460 -0.141 0.000 0.970 113 Y HN 0.013 nan 8.280 nan 0.000 0.498 114 L N -0.266 120.810 121.223 -0.246 0.000 2.079 114 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 114 L C 2.745 179.523 176.870 -0.153 0.000 1.081 114 L CA 1.266 55.937 54.840 -0.281 0.000 0.752 114 L CB -1.397 40.617 42.059 -0.074 0.000 0.896 114 L HN 0.456 nan 8.230 nan 0.000 0.433 115 G N -0.825 107.975 108.800 -0.000 0.000 2.446 115 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 115 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 115 G C 1.361 176.260 174.900 -0.002 0.000 1.168 115 G CA 0.722 45.831 45.100 0.015 0.000 0.771 115 G HN 0.281 nan 8.290 nan 0.000 0.551 116 Y N 0.573 120.838 120.300 -0.058 0.000 2.128 116 Y HA -0.145 4.405 4.550 -0.001 0.000 0.284 116 Y C 2.914 178.722 175.900 -0.153 0.000 1.154 116 Y CA 0.770 58.852 58.100 -0.030 0.000 1.149 116 Y CB -0.050 38.412 38.460 0.004 0.000 0.976 116 Y HN 0.076 nan 8.280 nan 0.000 0.505 117 I N -0.897 119.502 120.570 -0.286 0.000 2.264 117 I HA -0.325 3.844 4.170 -0.001 0.000 0.248 117 I C 2.370 178.144 176.117 -0.572 0.000 1.111 117 I CA 1.441 62.337 61.300 -0.675 0.000 1.382 117 I CB -1.509 35.817 38.000 -1.123 0.000 1.060 117 I HN 0.138 nan 8.210 nan 0.000 0.418 118 S N 0.765 116.297 115.700 -0.279 0.000 2.368 118 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 118 S C 2.101 176.688 174.600 -0.022 0.000 1.030 118 S CA 1.034 59.170 58.200 -0.107 0.000 0.999 118 S CB -0.192 62.967 63.200 -0.068 0.000 0.844 118 S HN 0.331 nan 8.310 nan 0.000 0.459 119 I N 1.535 122.118 120.570 0.021 0.000 2.179 119 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 119 I C 2.654 178.783 176.117 0.020 0.000 1.088 119 I CA 1.136 62.529 61.300 0.155 0.000 1.357 119 I CB -0.518 37.627 38.000 0.241 0.000 1.051 119 I HN 0.260 nan 8.210 nan 0.000 0.409 120 A N 0.329 123.022 122.820 -0.213 0.000 1.859 120 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 120 A C 2.220 179.672 177.584 -0.221 0.000 1.198 120 A CA 1.991 53.742 52.037 -0.477 0.000 0.629 120 A CB -1.100 17.525 19.000 -0.626 0.000 0.830 120 A HN 0.424 nan 8.150 nan 0.000 0.446 121 H N -1.445 117.520 119.070 -0.176 0.000 2.353 121 H HA -0.191 4.365 4.556 -0.001 0.000 0.298 121 H C 2.015 177.283 175.328 -0.101 0.000 1.103 121 H CA 2.028 58.000 56.048 -0.127 0.000 1.293 121 H CB -0.733 28.961 29.762 -0.115 0.000 1.372 121 H HN 0.837 nan 8.280 nan 0.000 0.501 122 H N -0.405 118.614 119.070 -0.085 0.000 2.357 122 H HA -0.131 4.425 4.556 -0.001 0.000 0.301 122 H C 0.835 175.945 175.328 -0.364 0.000 1.082 122 H CA 1.489 57.381 56.048 -0.260 0.000 1.342 122 H CB -0.130 29.409 29.762 -0.371 0.000 1.389 122 H HN 0.230 nan 8.280 nan 0.000 0.511 123 Y N 0.266 120.489 120.300 -0.128 0.000 2.532 123 Y HA 0.173 4.723 4.550 -0.001 0.000 0.283 123 Y C 0.283 176.067 175.900 -0.192 0.000 1.181 123 Y CA -0.001 57.974 58.100 -0.209 0.000 1.256 123 Y CB -0.721 37.623 38.460 -0.194 0.000 1.112 123 Y HN 0.239 nan 8.280 nan 0.000 0.521 124 N N 0.242 118.908 118.700 -0.058 0.000 2.721 124 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 124 N C -0.876 174.587 175.510 -0.078 0.000 1.072 124 N CA 0.465 53.484 53.050 -0.052 0.000 0.710 124 N CB -1.318 37.140 38.487 -0.048 0.000 0.993 124 N HN 0.341 nan 8.380 nan 0.000 0.547 125 I N 0.460 120.933 120.570 -0.162 0.000 2.496 125 I HA 0.044 4.213 4.170 -0.001 0.000 0.285 125 I C 1.061 177.073 176.117 -0.174 0.000 1.080 125 I CA -0.307 60.842 61.300 -0.252 0.000 1.404 125 I CB 0.711 38.345 38.000 -0.609 0.000 1.403 125 I HN 0.145 nan 8.210 nan 0.000 0.539 126 E N 6.065 126.221 120.200 -0.074 0.000 2.417 126 E HA 0.114 4.464 4.350 -0.001 0.000 0.261 126 E C -0.587 176.041 176.600 0.047 0.000 1.000 126 E CA -0.010 56.397 56.400 0.011 0.000 0.919 126 E CB 0.559 30.287 29.700 0.047 0.000 0.955 126 E HN 0.402 nan 8.360 nan 0.000 0.455 127 V N 3.839 123.806 119.914 0.089 0.000 2.405 127 V HA 0.322 4.442 4.120 -0.001 0.000 0.253 127 V C -2.026 174.235 176.094 0.278 0.000 0.963 127 V CA -1.119 61.287 62.300 0.176 0.000 1.003 127 V CB 0.811 32.637 31.823 0.006 0.000 1.251 127 V HN 0.663 nan 8.190 nan 0.000 0.520 128 P HA -0.104 nan 4.420 nan 0.000 0.222 128 P C 1.757 179.201 177.300 0.240 0.000 1.153 128 P CA 1.878 65.108 63.100 0.216 0.000 0.798 128 P CB 0.254 32.049 31.700 0.159 0.000 0.796 129 T N -2.682 112.046 114.554 0.289 0.000 2.915 129 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 129 T C 1.611 176.515 174.700 0.341 0.000 1.071 129 T CA 0.538 62.797 62.100 0.265 0.000 1.132 129 T CB -0.989 68.024 68.868 0.241 0.000 0.878 129 T HN -0.124 nan 8.240 nan 0.000 0.479 130 F N 3.243 123.364 119.950 0.286 0.000 2.014 130 F HA 0.024 4.550 4.527 -0.000 0.000 0.295 130 F C 1.871 177.805 175.800 0.224 0.000 1.145 130 F CA 1.967 60.146 58.000 0.298 0.000 1.178 130 F CB -0.935 38.193 39.000 0.213 0.000 0.972 130 F HN 0.215 nan 8.300 nan 0.000 0.476 131 N N 0.140 118.914 118.700 0.123 0.000 2.417 131 N HA -0.166 4.574 4.740 -0.001 0.000 0.187 131 N C 1.341 176.835 175.510 -0.027 0.000 1.027 131 N CA 1.355 54.389 53.050 -0.026 0.000 0.891 131 N CB -0.241 38.324 38.487 0.130 0.000 0.956 131 N HN 0.380 nan 8.380 nan 0.000 0.442 132 K N -1.028 119.392 120.400 0.034 0.000 2.361 132 K HA 0.106 4.425 4.320 -0.001 0.000 0.196 132 K C 1.230 177.842 176.600 0.019 0.000 1.039 132 K CA 1.133 57.441 56.287 0.035 0.000 1.001 132 K CB 0.433 32.972 32.500 0.064 0.000 0.795 132 K HN 0.378 nan 8.250 nan 0.000 0.495 133 T N -2.569 111.991 114.554 0.010 0.000 2.980 133 T HA 0.069 4.419 4.350 -0.001 0.000 0.252 133 T C 1.732 176.453 174.700 0.036 0.000 0.962 133 T CA -0.176 61.944 62.100 0.033 0.000 0.932 133 T CB -0.246 68.664 68.868 0.069 0.000 1.188 133 T HN -0.056 nan 8.240 nan 0.000 0.500 134 I N 2.861 123.397 120.570 -0.058 0.000 2.143 134 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 134 I C 2.546 178.711 176.117 0.080 0.000 1.068 134 I CA 1.815 63.117 61.300 0.004 0.000 1.326 134 I CB -1.939 35.895 38.000 -0.277 0.000 1.028 134 I HN 0.168 nan 8.210 nan 0.000 0.412 135 T N 0.717 115.281 114.554 0.017 0.000 2.622 135 T HA -0.211 4.139 4.350 -0.001 0.000 0.266 135 T C 2.142 176.880 174.700 0.063 0.000 1.047 135 T CA 2.480 64.605 62.100 0.041 0.000 1.159 135 T CB -0.666 68.212 68.868 0.017 0.000 0.863 135 T HN 0.676 nan 8.240 nan 0.000 0.422 136 S N 1.930 117.661 115.700 0.052 0.000 2.383 136 S HA -0.211 4.258 4.470 -0.001 0.000 0.229 136 S C 1.657 176.308 174.600 0.085 0.000 1.030 136 S CA 1.551 59.784 58.200 0.056 0.000 1.002 136 S CB -0.694 62.526 63.200 0.033 0.000 0.829 136 S HN 0.343 nan 8.310 nan 0.000 0.467 137 D N 2.149 122.616 120.400 0.111 0.000 2.087 137 D HA -0.038 4.602 4.640 -0.001 0.000 0.192 137 D C 2.016 178.353 176.300 0.062 0.000 0.993 137 D CA 1.496 55.582 54.000 0.144 0.000 0.828 137 D CB -0.634 40.355 40.800 0.315 0.000 0.968 137 D HN 0.403 nan 8.370 nan 0.000 0.448 138 L N 0.367 121.655 121.223 0.109 0.000 2.079 138 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 138 L C 2.270 179.197 176.870 0.095 0.000 1.081 138 L CA 0.970 55.877 54.840 0.113 0.000 0.752 138 L CB -0.408 41.784 42.059 0.222 0.000 0.896 138 L HN -0.062 nan 8.230 nan 0.000 0.433 139 K N -0.713 119.740 120.400 0.089 0.000 2.097 139 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 139 K C 1.999 178.630 176.600 0.052 0.000 1.049 139 K CA 1.311 57.643 56.287 0.075 0.000 0.933 139 K CB -0.847 31.694 32.500 0.067 0.000 0.717 139 K HN 0.481 nan 8.250 nan 0.000 0.442 140 H N 0.517 119.561 119.070 -0.042 0.000 2.321 140 H HA -0.005 4.551 4.556 -0.001 0.000 0.300 140 H C 1.852 177.094 175.328 -0.143 0.000 1.087 140 H CA 1.386 57.388 56.048 -0.077 0.000 1.319 140 H CB 0.116 29.829 29.762 -0.081 0.000 1.379 140 H HN 0.058 nan 8.280 nan 0.000 0.501 141 L N -0.470 120.483 121.223 -0.451 0.000 2.240 141 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 141 L C 1.464 177.925 176.870 -0.681 0.000 1.106 141 L CA 0.715 55.105 54.840 -0.750 0.000 0.793 141 L CB -0.067 41.405 42.059 -0.978 0.000 0.927 141 L HN 0.272 nan 8.230 nan 0.000 0.446 142 Y N -2.314 117.924 120.300 -0.103 0.000 2.423 142 Y HA 0.074 4.624 4.550 -0.001 0.000 0.257 142 Y C 1.809 177.712 175.900 0.006 0.000 1.087 142 Y CA -0.690 57.404 58.100 -0.010 0.000 1.258 142 Y CB -0.028 38.445 38.460 0.022 0.000 1.237 142 Y HN -0.007 nan 8.280 nan 0.000 0.517 143 D N 0.549 121.012 120.400 0.104 0.000 2.265 143 D HA -0.111 4.528 4.640 -0.001 0.000 0.208 143 D C 1.086 177.418 176.300 0.052 0.000 0.977 143 D CA 1.392 55.436 54.000 0.073 0.000 0.871 143 D CB 0.139 40.965 40.800 0.043 0.000 0.925 143 D HN 0.170 nan 8.370 nan 0.000 0.485 144 K N 0.312 120.730 120.400 0.029 0.000 2.592 144 K HA 0.151 4.471 4.320 -0.001 0.000 0.203 144 K C 0.028 176.621 176.600 -0.012 0.000 1.070 144 K CA -0.359 55.930 56.287 0.004 0.000 1.062 144 K CB 1.479 33.969 32.500 -0.018 0.000 0.814 144 K HN -0.061 nan 8.250 nan 0.000 0.502 145 R N 0.651 121.162 120.500 0.020 0.000 2.528 145 R HA 0.218 4.558 4.340 -0.001 0.000 0.271 145 R C 1.360 177.553 176.300 -0.179 0.000 1.056 145 R CA 0.140 56.195 56.100 -0.076 0.000 1.117 145 R CB 1.008 31.321 30.300 0.022 0.000 1.085 145 R HN 0.190 nan 8.270 nan 0.000 0.530 146 T N -3.770 110.570 114.554 -0.357 0.000 3.115 146 T HA 0.094 4.443 4.350 -0.001 0.000 0.256 146 T C 0.552 174.916 174.700 -0.560 0.000 0.970 146 T CA -0.011 61.891 62.100 -0.329 0.000 1.010 146 T CB 0.303 69.068 68.868 -0.172 0.000 1.151 146 T HN 0.542 nan 8.240 nan 0.000 0.479 147 T N 0.922 115.035 114.554 -0.735 0.000 2.912 147 T HA 0.753 5.102 4.350 -0.001 0.000 0.288 147 T C -1.298 172.637 174.700 -1.276 0.000 1.030 147 T CA -0.732 60.888 62.100 -0.800 0.000 1.020 147 T CB 1.686 70.258 68.868 -0.494 0.000 1.056 147 T HN 0.205 nan 8.240 nan 0.000 0.480 148 F N 0.627 120.312 119.950 -0.442 0.000 2.520 148 F HA 0.683 5.210 4.527 -0.001 0.000 0.322 148 F C -0.468 175.188 175.800 -0.241 0.000 1.103 148 F CA -1.258 56.502 58.000 -0.399 0.000 0.926 148 F CB 1.395 40.216 39.000 -0.298 0.000 1.154 148 F HN 0.502 nan 8.300 nan 0.000 0.453 149 F N -0.162 120.068 119.950 0.467 0.000 2.509 149 F HA 0.512 5.039 4.527 -0.001 0.000 0.334 149 F C 1.534 177.700 175.800 0.610 0.000 1.060 149 F CA -0.723 57.546 58.000 0.450 0.000 0.997 149 F CB 0.761 39.898 39.000 0.228 0.000 1.271 149 F HN 0.620 nan 8.300 nan 0.000 0.488 150 G N 0.542 109.829 108.800 0.812 0.000 2.513 150 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.219 150 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.219 150 G C 1.512 176.703 174.900 0.485 0.000 1.160 150 G CA 1.456 46.933 45.100 0.628 0.000 0.767 150 G HN 0.600 nan 8.290 nan 0.000 0.571 151 I N 1.088 121.916 120.570 0.430 0.000 2.286 151 I HA -0.102 4.068 4.170 -0.001 0.000 0.248 151 I C 2.036 178.373 176.117 0.366 0.000 1.115 151 I CA 1.407 62.915 61.300 0.347 0.000 1.392 151 I CB -0.258 37.913 38.000 0.285 0.000 1.065 151 I HN 0.094 nan 8.210 nan 0.000 0.418 152 D N -0.214 120.433 120.400 0.412 0.000 2.092 152 D HA -0.244 4.396 4.640 -0.001 0.000 0.193 152 D C 2.144 178.527 176.300 0.139 0.000 0.994 152 D CA 1.870 56.062 54.000 0.320 0.000 0.828 152 D CB -0.483 40.506 40.800 0.316 0.000 0.963 152 D HN 0.435 nan 8.370 nan 0.000 0.450 153 Y N 1.414 121.819 120.300 0.174 0.000 2.274 153 Y HA -0.117 4.433 4.550 -0.001 0.000 0.290 153 Y C 2.490 178.475 175.900 0.141 0.000 1.145 153 Y CA 0.915 59.078 58.100 0.105 0.000 1.203 153 Y CB -0.238 38.247 38.460 0.042 0.000 0.984 153 Y HN 0.043 nan 8.280 nan 0.000 0.533 154 E N 0.683 121.073 120.200 0.318 0.000 2.017 154 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 154 E C 2.085 178.827 176.600 0.237 0.000 0.997 154 E CA 1.539 58.089 56.400 0.250 0.000 0.804 154 E CB -0.314 29.529 29.700 0.239 0.000 0.757 154 E HN 0.429 nan 8.360 nan 0.000 0.448 155 I N 0.623 121.363 120.570 0.283 0.000 2.113 155 I HA -0.354 3.816 4.170 -0.001 0.000 0.242 155 I C 2.492 178.773 176.117 0.273 0.000 1.064 155 I CA 1.245 62.749 61.300 0.341 0.000 1.320 155 I CB -0.341 37.940 38.000 0.469 0.000 1.028 155 I HN 0.099 nan 8.210 nan 0.000 0.406 156 V N -0.039 119.989 119.914 0.191 0.000 2.407 156 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 156 V C 2.504 178.673 176.094 0.125 0.000 1.055 156 V CA 2.116 64.486 62.300 0.115 0.000 1.049 156 V CB -0.504 31.310 31.823 -0.015 0.000 0.662 156 V HN 0.393 nan 8.190 nan 0.000 0.455 157 S N 0.623 116.408 115.700 0.141 0.000 2.359 157 S HA -0.222 4.247 4.470 -0.001 0.000 0.223 157 S C 1.875 176.530 174.600 0.092 0.000 1.039 157 S CA 1.824 60.089 58.200 0.109 0.000 1.042 157 S CB -0.466 62.809 63.200 0.125 0.000 0.915 157 S HN 0.651 nan 8.310 nan 0.000 0.439 158 N N 1.524 120.294 118.700 0.117 0.000 2.142 158 N HA -0.002 4.738 4.740 -0.001 0.000 0.186 158 N C 1.754 177.333 175.510 0.116 0.000 1.023 158 N CA 0.548 53.657 53.050 0.098 0.000 0.852 158 N CB -0.673 37.879 38.487 0.109 0.000 0.998 158 N HN 0.223 nan 8.380 nan 0.000 0.424 159 L N 1.514 122.842 121.223 0.175 0.000 2.043 159 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 159 L C 1.966 178.939 176.870 0.171 0.000 1.075 159 L CA 1.298 56.268 54.840 0.215 0.000 0.752 159 L CB -0.650 41.566 42.059 0.262 0.000 0.891 159 L HN 0.190 nan 8.230 nan 0.000 0.432 160 L N -0.309 120.990 121.223 0.126 0.000 2.265 160 L HA -0.213 4.126 4.340 -0.001 0.000 0.215 160 L C 1.851 178.770 176.870 0.082 0.000 1.117 160 L CA 0.848 55.751 54.840 0.104 0.000 0.782 160 L CB -0.492 41.609 42.059 0.069 0.000 0.914 160 L HN 0.352 nan 8.230 nan 0.000 0.441 161 N N -0.648 118.095 118.700 0.072 0.000 2.412 161 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 161 N C 1.049 176.609 175.510 0.084 0.000 1.101 161 N CA 0.799 53.878 53.050 0.049 0.000 0.881 161 N CB 0.537 39.034 38.487 0.017 0.000 0.969 161 N HN 0.269 nan 8.380 nan 0.000 0.459 162 V N -3.719 116.279 119.914 0.140 0.000 3.411 162 V HA 0.457 4.576 4.120 -0.001 0.000 0.287 162 V C 0.167 176.454 176.094 0.321 0.000 1.543 162 V CA -0.229 62.207 62.300 0.227 0.000 1.028 162 V CB 0.167 32.079 31.823 0.148 0.000 0.840 162 V HN -0.126 nan 8.190 nan 0.000 0.435 163 L N 2.404 123.773 121.223 0.244 0.000 2.381 163 L HA 0.637 4.976 4.340 -0.001 0.000 0.268 163 L C -2.510 174.441 176.870 0.135 0.000 0.997 163 L CA -1.898 53.069 54.840 0.211 0.000 0.818 163 L CB 3.055 45.236 42.059 0.204 0.000 1.310 163 L HN 0.013 nan 8.230 nan 0.000 0.416 164 P HA -0.087 nan 4.420 nan 0.000 0.266 164 P C 0.223 177.592 177.300 0.114 0.000 1.195 164 P CA 0.033 63.192 63.100 0.099 0.000 0.768 164 P CB 0.586 32.330 31.700 0.073 0.000 0.838 165 Y N 3.785 124.099 120.300 0.025 0.000 2.096 165 Y HA -0.326 4.224 4.550 -0.001 0.000 0.278 165 Y C 1.789 177.706 175.900 0.029 0.000 1.192 165 Y CA 2.404 60.517 58.100 0.022 0.000 1.143 165 Y CB -0.706 37.762 38.460 0.014 0.000 0.963 165 Y HN 0.371 nan 8.280 nan 0.000 0.505 166 E N 0.163 120.327 120.200 -0.060 0.000 2.267 166 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 166 E C 1.830 178.347 176.600 -0.138 0.000 0.998 166 E CA 1.643 57.965 56.400 -0.130 0.000 0.830 166 E CB -0.238 29.457 29.700 -0.007 0.000 0.751 166 E HN 0.683 nan 8.360 nan 0.000 0.491 167 E N -0.241 119.906 120.200 -0.087 0.000 2.276 167 E HA -0.000 4.349 4.350 -0.001 0.000 0.193 167 E C 1.637 178.194 176.600 -0.073 0.000 0.983 167 E CA 0.540 56.909 56.400 -0.051 0.000 0.861 167 E CB 0.422 30.127 29.700 0.008 0.000 0.817 167 E HN 0.126 nan 8.360 nan 0.000 0.485 168 V N 1.078 120.919 119.914 -0.121 0.000 2.685 168 V HA -0.155 3.965 4.120 -0.001 0.000 0.244 168 V C 2.361 178.336 176.094 -0.197 0.000 1.054 168 V CA 1.409 63.647 62.300 -0.104 0.000 1.076 168 V CB -0.096 31.712 31.823 -0.025 0.000 0.725 168 V HN 0.245 nan 8.190 nan 0.000 0.467 169 S N 2.176 117.626 115.700 -0.416 0.000 2.374 169 S HA -0.281 4.188 4.470 -0.001 0.000 0.227 169 S C 2.146 176.624 174.600 -0.203 0.000 1.037 169 S CA 1.830 59.783 58.200 -0.413 0.000 1.024 169 S CB -1.013 61.723 63.200 -0.774 0.000 0.861 169 S HN 0.748 nan 8.310 nan 0.000 0.456 170 S N 2.334 117.927 115.700 -0.178 0.000 2.419 170 S HA -0.034 4.436 4.470 -0.001 0.000 0.235 170 S C 1.782 176.315 174.600 -0.112 0.000 1.019 170 S CA 1.265 59.395 58.200 -0.116 0.000 0.982 170 S CB -0.907 62.243 63.200 -0.083 0.000 0.789 170 S HN 0.637 nan 8.310 nan 0.000 0.490 171 I N 0.549 121.032 120.570 -0.146 0.000 2.480 171 I HA 0.036 4.205 4.170 -0.001 0.000 0.251 171 I C 2.332 178.279 176.117 -0.283 0.000 1.124 171 I CA 0.773 61.928 61.300 -0.241 0.000 1.444 171 I CB -0.297 37.516 38.000 -0.310 0.000 1.098 171 I HN 0.257 nan 8.210 nan 0.000 0.428 172 I N 0.834 121.321 120.570 -0.139 0.000 2.252 172 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 172 I C 2.468 178.648 176.117 0.105 0.000 1.102 172 I CA 1.087 62.394 61.300 0.012 0.000 1.385 172 I CB -0.208 37.908 38.000 0.194 0.000 1.064 172 I HN 0.098 nan 8.210 nan 0.000 0.414 173 K N 0.564 120.989 120.400 0.041 0.000 2.074 173 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 173 K C -0.355 176.304 176.600 0.099 0.000 1.048 173 K CA 1.612 57.936 56.287 0.060 0.000 0.926 173 K CB -2.002 30.454 32.500 -0.074 0.000 0.713 173 K HN 0.313 nan 8.250 nan 0.000 0.444 174 P HA 0.005 nan 4.420 nan 0.000 0.226 174 P C 0.930 178.251 177.300 0.036 0.000 1.153 174 P CA 1.041 64.172 63.100 0.052 0.000 0.777 174 P CB -0.043 31.698 31.700 0.068 0.000 0.794 175 M N -2.870 116.613 119.600 -0.194 0.000 2.563 175 M HA 0.107 4.587 4.480 -0.001 0.000 0.231 175 M C -0.406 175.739 176.300 -0.259 0.000 1.136 175 M CA 0.606 55.666 55.300 -0.401 0.000 1.026 175 M CB -0.128 31.892 32.600 -0.967 0.000 1.597 175 M HN -0.116 nan 8.290 nan 0.000 0.495 176 Y N -0.312 120.090 120.300 0.171 0.000 2.562 176 Y HA 0.482 5.032 4.550 -0.001 0.000 0.345 176 Y C -2.293 173.700 175.900 0.155 0.000 1.045 176 Y CA -2.421 55.799 58.100 0.200 0.000 1.028 176 Y CB 0.959 39.541 38.460 0.203 0.000 1.297 176 Y HN -0.090 nan 8.280 nan 0.000 0.463 177 P HA 0.266 nan 4.420 nan 0.000 0.276 177 P C -0.690 176.759 177.300 0.248 0.000 1.252 177 P CA -0.252 63.014 63.100 0.277 0.000 0.802 177 P CB 1.066 32.778 31.700 0.019 0.000 1.035 178 I N 1.472 122.222 120.570 0.301 0.000 2.575 178 I HA -0.008 4.162 4.170 -0.001 0.000 0.285 178 I C 1.608 177.868 176.117 0.238 0.000 1.085 178 I CA -0.147 61.269 61.300 0.193 0.000 1.403 178 I CB 1.031 39.086 38.000 0.091 0.000 1.409 178 I HN 0.246 nan 8.210 nan 0.000 0.557 179 V N 0.628 120.641 119.914 0.165 0.000 3.572 179 V HA 0.386 4.506 4.120 -0.001 0.000 0.260 179 V C 0.278 176.373 176.094 0.001 0.000 1.324 179 V CA 0.204 62.578 62.300 0.123 0.000 1.068 179 V CB 0.463 32.359 31.823 0.122 0.000 0.837 179 V HN 0.719 nan 8.190 nan 0.000 0.450 180 D N -0.546 119.813 120.400 -0.068 0.000 2.570 180 D HA 0.588 5.228 4.640 -0.001 0.000 0.244 180 D C -1.016 175.027 176.300 -0.428 0.000 1.178 180 D CA -0.107 53.711 54.000 -0.303 0.000 0.881 180 D CB 2.484 43.012 40.800 -0.455 0.000 1.453 180 D HN 0.197 nan 8.370 nan 0.000 0.447 181 S N 0.891 116.280 115.700 -0.519 0.000 2.489 181 S HA 0.540 5.010 4.470 -0.001 0.000 0.291 181 S C -1.086 173.075 174.600 -0.733 0.000 1.151 181 S CA -0.513 57.469 58.200 -0.363 0.000 1.082 181 S CB 0.239 63.354 63.200 -0.141 0.000 1.019 181 S HN 0.338 nan 8.310 nan 0.000 0.492 182 F N 3.436 123.254 119.950 -0.221 0.000 2.761 182 F HA 0.596 5.123 4.527 -0.001 0.000 0.367 182 F C 0.941 176.700 175.800 -0.068 0.000 1.386 182 F CA 0.099 57.919 58.000 -0.301 0.000 1.177 182 F CB 0.767 39.388 39.000 -0.632 0.000 1.092 182 F HN 0.982 nan 8.300 nan 0.000 0.517 183 G N 0.484 109.342 108.800 0.098 0.000 2.497 183 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.686 183 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.686 183 G C 0.421 175.373 174.900 0.087 0.000 1.288 183 G CA -1.000 44.135 45.100 0.059 0.000 0.899 183 G HN 0.005 nan 8.290 nan 0.000 0.608 184 K N -0.099 120.313 120.400 0.020 0.000 2.288 184 K HA -0.006 4.314 4.320 -0.001 0.000 0.201 184 K C 1.558 178.191 176.600 0.054 0.000 1.048 184 K CA 1.615 57.912 56.287 0.017 0.000 0.956 184 K CB -0.030 32.458 32.500 -0.021 0.000 0.746 184 K HN 0.563 nan 8.250 nan 0.000 0.461 185 D N 0.215 120.674 120.400 0.097 0.000 2.120 185 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 185 D C 1.908 178.312 176.300 0.174 0.000 0.972 185 D CA 0.725 54.799 54.000 0.123 0.000 0.837 185 D CB -0.381 40.499 40.800 0.134 0.000 0.989 185 D HN 0.181 nan 8.370 nan 0.000 0.469 186 Y N 2.311 122.670 120.300 0.098 0.000 2.151 186 Y HA -0.263 4.287 4.550 -0.001 0.000 0.284 186 Y C 1.775 177.690 175.900 0.025 0.000 1.166 186 Y CA 1.794 59.956 58.100 0.104 0.000 1.163 186 Y CB 0.018 38.581 38.460 0.171 0.000 0.974 186 Y HN -0.156 nan 8.280 nan 0.000 0.511 187 D N 0.373 120.823 120.400 0.085 0.000 2.123 187 D HA -0.243 4.397 4.640 -0.001 0.000 0.196 187 D C 2.332 178.615 176.300 -0.027 0.000 0.992 187 D CA 1.420 55.406 54.000 -0.024 0.000 0.833 187 D CB -0.524 40.287 40.800 0.018 0.000 0.954 187 D HN 0.427 nan 8.370 nan 0.000 0.455 188 L N 0.882 122.114 121.223 0.016 0.000 1.994 188 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 188 L C 2.512 179.459 176.870 0.128 0.000 1.071 188 L CA 1.982 56.849 54.840 0.045 0.000 0.745 188 L CB -0.689 41.387 42.059 0.029 0.000 0.892 188 L HN 0.199 nan 8.230 nan 0.000 0.431 189 T N -1.466 113.138 114.554 0.084 0.000 2.737 189 T HA -0.218 4.132 4.350 -0.001 0.000 0.265 189 T C 1.882 176.646 174.700 0.108 0.000 1.038 189 T CA 1.428 63.611 62.100 0.138 0.000 1.144 189 T CB -0.962 68.016 68.868 0.184 0.000 0.866 189 T HN 0.563 nan 8.240 nan 0.000 0.434 190 I N 0.164 120.622 120.570 -0.187 0.000 2.264 190 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 190 I C 2.562 178.769 176.117 0.151 0.000 1.111 190 I CA 1.575 62.726 61.300 -0.248 0.000 1.382 190 I CB -0.715 36.847 38.000 -0.730 0.000 1.060 190 I HN 0.205 nan 8.210 nan 0.000 0.418 191 Q N 0.963 120.871 119.800 0.179 0.000 2.119 191 Q HA -0.116 4.223 4.340 -0.001 0.000 0.201 191 Q C 2.282 178.415 176.000 0.221 0.000 0.972 191 Q CA 2.307 58.312 55.803 0.337 0.000 0.847 191 Q CB -0.159 28.899 28.738 0.534 0.000 0.903 191 Q HN 0.604 nan 8.270 nan 0.000 0.433 192 T N 0.584 115.297 114.554 0.266 0.000 2.708 192 T HA -0.136 4.214 4.350 -0.001 0.000 0.266 192 T C 2.040 176.745 174.700 0.009 0.000 1.037 192 T CA 1.377 63.538 62.100 0.101 0.000 1.146 192 T CB -0.368 68.629 68.868 0.215 0.000 0.865 192 T HN 0.044 nan 8.240 nan 0.000 0.435 193 V N 1.915 121.905 119.914 0.127 0.000 2.250 193 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 193 V C 2.543 178.601 176.094 -0.060 0.000 1.060 193 V CA 1.765 64.130 62.300 0.109 0.000 1.030 193 V CB -0.882 31.146 31.823 0.342 0.000 0.643 193 V HN 0.442 nan 8.190 nan 0.000 0.445 194 L N -0.649 120.552 121.223 -0.037 0.000 1.989 194 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 194 L C 2.724 179.423 176.870 -0.284 0.000 1.071 194 L CA 1.832 56.581 54.840 -0.151 0.000 0.749 194 L CB -0.823 41.229 42.059 -0.013 0.000 0.890 194 L HN 0.283 nan 8.230 nan 0.000 0.431 195 K N 0.463 120.673 120.400 -0.316 0.000 2.020 195 K HA -0.219 4.100 4.320 -0.001 0.000 0.212 195 K C 1.942 178.342 176.600 -0.333 0.000 1.050 195 K CA 1.943 57.981 56.287 -0.415 0.000 0.929 195 K CB -0.286 31.841 32.500 -0.622 0.000 0.714 195 K HN 0.285 nan 8.250 nan 0.000 0.443 196 N N 0.524 119.058 118.700 -0.276 0.000 2.043 196 N HA -0.162 4.577 4.740 -0.001 0.000 0.193 196 N C 1.727 177.072 175.510 -0.275 0.000 1.037 196 N CA 1.762 54.681 53.050 -0.218 0.000 0.851 196 N CB -0.585 37.822 38.487 -0.133 0.000 1.027 196 N HN 0.289 nan 8.380 nan 0.000 0.422 197 A N 0.763 123.340 122.820 -0.405 0.000 1.902 197 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 197 A C 2.201 179.392 177.584 -0.655 0.000 1.181 197 A CA 1.066 52.717 52.037 -0.643 0.000 0.623 197 A CB -0.762 17.521 19.000 -1.196 0.000 0.818 197 A HN 0.273 nan 8.150 nan 0.000 0.443 198 L N -0.002 120.895 121.223 -0.544 0.000 2.042 198 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 198 L C 2.339 179.068 176.870 -0.234 0.000 1.076 198 L CA 2.885 57.557 54.840 -0.281 0.000 0.749 198 L CB -1.344 40.588 42.059 -0.212 0.000 0.893 198 L HN 0.376 nan 8.230 nan 0.000 0.432 199 T N 0.321 114.731 114.554 -0.240 0.000 2.580 199 T HA -0.257 4.093 4.350 -0.001 0.000 0.265 199 T C 1.973 176.573 174.700 -0.167 0.000 1.063 199 T CA 2.467 64.460 62.100 -0.178 0.000 1.170 199 T CB -0.485 68.292 68.868 -0.152 0.000 0.863 199 T HN 0.366 nan 8.240 nan 0.000 0.418 200 I N 0.864 121.314 120.570 -0.200 0.000 2.151 200 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 200 I C 2.747 178.723 176.117 -0.235 0.000 1.080 200 I CA 1.184 62.366 61.300 -0.196 0.000 1.339 200 I CB -0.305 37.574 38.000 -0.202 0.000 1.039 200 I HN 0.195 nan 8.210 nan 0.000 0.409 201 S N 0.456 115.966 115.700 -0.317 0.000 2.382 201 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 201 S C 1.940 176.476 174.600 -0.107 0.000 1.027 201 S CA 1.175 59.221 58.200 -0.256 0.000 0.991 201 S CB -0.238 62.846 63.200 -0.193 0.000 0.823 201 S HN 0.329 nan 8.310 nan 0.000 0.469 202 I N 1.304 121.823 120.570 -0.085 0.000 2.163 202 I HA -0.188 3.981 4.170 -0.001 0.000 0.240 202 I C 2.425 178.521 176.117 -0.036 0.000 1.081 202 I CA 0.972 62.252 61.300 -0.034 0.000 1.353 202 I CB -0.394 37.579 38.000 -0.045 0.000 1.054 202 I HN 0.287 nan 8.210 nan 0.000 0.407 203 M N 0.678 120.245 119.600 -0.055 0.000 2.113 203 M HA -0.266 4.214 4.480 -0.001 0.000 0.255 203 M C 1.587 177.870 176.300 -0.030 0.000 1.073 203 M CA 1.936 57.214 55.300 -0.037 0.000 1.091 203 M CB -1.327 31.245 32.600 -0.046 0.000 1.309 203 M HN 0.329 nan 8.290 nan 0.000 0.407 204 N N 0.106 118.779 118.700 -0.045 0.000 2.461 204 N HA 0.030 4.769 4.740 -0.001 0.000 0.188 204 N C 0.035 175.534 175.510 -0.018 0.000 1.134 204 N CA 0.148 53.181 53.050 -0.029 0.000 0.878 204 N CB -0.126 38.342 38.487 -0.032 0.000 0.972 204 N HN 0.281 nan 8.380 nan 0.000 0.456 205 R N 0.314 120.803 120.500 -0.018 0.000 3.422 205 R HA -0.156 4.184 4.340 -0.001 0.000 0.267 205 R C -0.520 175.783 176.300 0.005 0.000 1.074 205 R CA 0.193 56.290 56.100 -0.005 0.000 0.718 205 R CB -1.974 28.320 30.300 -0.011 0.000 1.157 205 R HN 0.135 nan 8.270 nan 0.000 0.440 206 N N 1.124 119.825 118.700 0.001 0.000 3.324 206 N HA 0.095 4.834 4.740 -0.001 0.000 0.302 206 N C 1.056 176.600 175.510 0.057 0.000 1.360 206 N CA -0.088 52.974 53.050 0.021 0.000 1.190 206 N CB 0.236 38.723 38.487 0.001 0.000 1.462 206 N HN 0.371 nan 8.380 nan 0.000 0.532 207 L N 0.268 121.543 121.223 0.086 0.000 2.127 207 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 207 L C 2.382 179.391 176.870 0.232 0.000 1.089 207 L CA 1.091 56.051 54.840 0.200 0.000 0.757 207 L CB -0.247 41.891 42.059 0.132 0.000 0.899 207 L HN 0.358 nan 8.230 nan 0.000 0.434 208 K N 0.271 120.747 120.400 0.127 0.000 2.009 208 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 208 K C 2.117 178.752 176.600 0.058 0.000 1.049 208 K CA 1.417 57.758 56.287 0.091 0.000 0.929 208 K CB 0.056 32.587 32.500 0.050 0.000 0.714 208 K HN 0.247 nan 8.250 nan 0.000 0.440 209 E N 0.221 120.454 120.200 0.055 0.000 2.051 209 E HA -0.190 4.160 4.350 -0.001 0.000 0.192 209 E C 2.024 178.682 176.600 0.097 0.000 0.991 209 E CA 1.153 57.582 56.400 0.049 0.000 0.799 209 E CB -0.266 29.515 29.700 0.134 0.000 0.748 209 E HN 0.440 nan 8.360 nan 0.000 0.449 210 A N 1.458 124.343 122.820 0.108 0.000 1.948 210 A HA -0.300 4.020 4.320 -0.001 0.000 0.220 210 A C 2.176 179.686 177.584 -0.123 0.000 1.177 210 A CA 2.090 54.172 52.037 0.076 0.000 0.636 210 A CB -0.659 18.388 19.000 0.078 0.000 0.815 210 A HN 0.294 nan 8.150 nan 0.000 0.449 211 Q N -1.999 117.660 119.800 -0.235 0.000 2.079 211 Q HA -0.230 4.110 4.340 -0.001 0.000 0.200 211 Q C 1.934 177.813 176.000 -0.201 0.000 0.974 211 Q CA 1.844 57.407 55.803 -0.400 0.000 0.840 211 Q CB -0.388 28.200 28.738 -0.249 0.000 0.898 211 Q HN 0.754 nan 8.270 nan 0.000 0.430 212 Y N 0.108 120.246 120.300 -0.271 0.000 2.102 212 Y HA -0.352 4.197 4.550 -0.001 0.000 0.280 212 Y C 1.474 177.143 175.900 -0.386 0.000 1.178 212 Y CA 2.214 60.100 58.100 -0.356 0.000 1.146 212 Y CB -0.504 37.648 38.460 -0.513 0.000 0.968 212 Y HN 0.237 nan 8.280 nan 0.000 0.504 213 Y N -0.463 119.746 120.300 -0.151 0.000 2.220 213 Y HA -0.172 4.378 4.550 -0.001 0.000 0.291 213 Y C 2.485 178.249 175.900 -0.227 0.000 1.129 213 Y CA 1.525 59.472 58.100 -0.255 0.000 1.161 213 Y CB -0.769 37.601 38.460 -0.151 0.000 0.997 213 Y HN 0.110 nan 8.280 nan 0.000 0.522 214 I N 0.192 120.714 120.570 -0.079 0.000 2.151 214 I HA -0.385 3.784 4.170 -0.001 0.000 0.243 214 I C 1.832 177.925 176.117 -0.039 0.000 1.080 214 I CA 1.609 62.863 61.300 -0.077 0.000 1.339 214 I CB -0.417 37.468 38.000 -0.193 0.000 1.039 214 I HN 0.247 nan 8.210 nan 0.000 0.409 215 N N 0.311 118.931 118.700 -0.133 0.000 2.166 215 N HA -0.172 4.568 4.740 -0.001 0.000 0.186 215 N C 1.845 177.291 175.510 -0.107 0.000 1.019 215 N CA 0.959 53.941 53.050 -0.114 0.000 0.856 215 N CB -0.361 38.040 38.487 -0.144 0.000 0.993 215 N HN 0.345 nan 8.380 nan 0.000 0.426 216 Q N -0.152 119.510 119.800 -0.231 0.000 2.135 216 Q HA -0.077 4.262 4.340 -0.001 0.000 0.204 216 Q C 1.855 177.879 176.000 0.040 0.000 0.981 216 Q CA 0.847 56.542 55.803 -0.179 0.000 0.856 216 Q CB -0.533 27.932 28.738 -0.456 0.000 0.902 216 Q HN 0.402 nan 8.270 nan 0.000 0.425 217 F N 1.944 121.840 119.950 -0.090 0.000 2.206 217 F HA -0.116 4.410 4.527 -0.001 0.000 0.298 217 F C 2.012 177.803 175.800 -0.016 0.000 1.090 217 F CA 1.062 59.041 58.000 -0.035 0.000 1.323 217 F CB 0.171 39.148 39.000 -0.038 0.000 1.028 217 F HN -0.009 nan 8.300 nan 0.000 0.492 218 E N -0.483 119.711 120.200 -0.010 0.000 2.077 218 E HA -0.279 4.070 4.350 -0.001 0.000 0.193 218 E C 2.105 178.646 176.600 -0.099 0.000 0.989 218 E CA 1.625 57.974 56.400 -0.084 0.000 0.800 218 E CB -0.946 28.753 29.700 -0.002 0.000 0.746 218 E HN 0.576 nan 8.360 nan 0.000 0.452 219 H N 1.095 120.095 119.070 -0.116 0.000 2.352 219 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 219 H C 2.174 177.431 175.328 -0.118 0.000 1.097 219 H CA 1.554 57.546 56.048 -0.093 0.000 1.311 219 H CB -0.403 29.324 29.762 -0.059 0.000 1.377 219 H HN 0.041 nan 8.280 nan 0.000 0.504 220 L N 0.206 121.265 121.223 -0.273 0.000 2.051 220 L HA -0.252 4.088 4.340 -0.001 0.000 0.214 220 L C 2.414 179.064 176.870 -0.367 0.000 1.076 220 L CA 1.956 56.595 54.840 -0.336 0.000 0.758 220 L CB -0.469 41.416 42.059 -0.289 0.000 0.890 220 L HN 0.346 nan 8.230 nan 0.000 0.433 221 K N -0.599 119.572 120.400 -0.381 0.000 2.360 221 K HA -0.151 4.169 4.320 -0.001 0.000 0.201 221 K C 1.947 178.413 176.600 -0.224 0.000 1.046 221 K CA 1.699 57.806 56.287 -0.299 0.000 0.945 221 K CB -0.214 32.119 32.500 -0.279 0.000 0.750 221 K HN 0.497 nan 8.250 nan 0.000 0.464 222 T N -1.242 113.161 114.554 -0.252 0.000 3.067 222 T HA 0.061 4.411 4.350 -0.001 0.000 0.257 222 T C 0.669 175.242 174.700 -0.211 0.000 1.105 222 T CA -0.175 61.805 62.100 -0.199 0.000 1.104 222 T CB -0.072 68.705 68.868 -0.152 0.000 0.925 222 T HN -0.167 nan 8.240 nan 0.000 0.498 223 I N 2.604 123.009 120.570 -0.275 0.000 2.618 223 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 223 I C 0.502 176.528 176.117 -0.151 0.000 1.146 223 I CA -0.483 60.688 61.300 -0.214 0.000 1.425 223 I CB 0.542 38.407 38.000 -0.226 0.000 1.383 223 I HN 0.191 nan 8.210 nan 0.000 0.562 224 K N 5.692 126.020 120.400 -0.120 0.000 2.368 224 K HA 0.052 4.372 4.320 -0.001 0.000 0.282 224 K C 0.482 177.019 176.600 -0.105 0.000 1.035 224 K CA 0.165 56.394 56.287 -0.097 0.000 0.973 224 K CB 0.188 32.642 32.500 -0.076 0.000 0.957 224 K HN 0.639 nan 8.250 nan 0.000 0.474 225 N N 1.311 119.955 118.700 -0.093 0.000 2.962 225 N HA -0.231 4.509 4.740 -0.001 0.000 0.206 225 N C -0.277 175.178 175.510 -0.092 0.000 0.907 225 N CA 0.862 53.858 53.050 -0.090 0.000 1.029 225 N CB -1.320 37.108 38.487 -0.098 0.000 1.009 225 N HN 0.663 nan 8.380 nan 0.000 0.587 226 I N 1.201 121.709 120.570 -0.104 0.000 2.648 226 I HA 0.035 4.205 4.170 -0.001 0.000 0.284 226 I C 0.373 176.440 176.117 -0.085 0.000 1.153 226 I CA 0.455 61.699 61.300 -0.095 0.000 1.426 226 I CB 0.567 38.494 38.000 -0.121 0.000 1.381 226 I HN 0.133 nan 8.210 nan 0.000 0.571 227 S N 8.447 124.109 115.700 -0.063 0.000 2.665 227 S HA 0.360 4.830 4.470 -0.001 0.000 0.230 227 S C -0.040 174.529 174.600 -0.051 0.000 1.326 227 S CA -0.894 57.271 58.200 -0.058 0.000 1.055 227 S CB -0.378 62.793 63.200 -0.049 0.000 1.178 227 S HN 0.385 nan 8.310 nan 0.000 0.489 228 I N 4.169 124.702 120.570 -0.062 0.000 2.775 228 I HA 0.024 4.194 4.170 -0.001 0.000 0.290 228 I C 1.014 177.126 176.117 -0.008 0.000 1.203 228 I CA 0.142 61.425 61.300 -0.029 0.000 1.433 228 I CB -0.210 37.746 38.000 -0.072 0.000 1.354 228 I HN 0.556 nan 8.210 nan 0.000 0.579 229 N N 4.926 123.653 118.700 0.045 0.000 2.430 229 N HA 0.087 4.826 4.740 -0.001 0.000 0.265 229 N C 1.116 176.636 175.510 0.017 0.000 1.100 229 N CA 0.297 53.320 53.050 -0.044 0.000 0.961 229 N CB 1.563 39.879 38.487 -0.286 0.000 1.075 229 N HN 0.762 nan 8.380 nan 0.000 0.478 230 G N 3.331 112.044 108.800 -0.146 0.000 2.446 230 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 230 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 230 G C 0.821 175.623 174.900 -0.164 0.000 1.168 230 G CA 0.910 45.867 45.100 -0.238 0.000 0.771 230 G HN 0.687 nan 8.290 nan 0.000 0.551 231 Y N -0.580 119.782 120.300 0.105 0.000 2.242 231 Y HA 0.031 4.581 4.550 -0.001 0.000 0.291 231 Y C 2.568 178.718 175.900 0.416 0.000 1.137 231 Y CA 0.703 58.941 58.100 0.230 0.000 1.181 231 Y CB -0.703 37.910 38.460 0.254 0.000 0.989 231 Y HN 0.301 nan 8.280 nan 0.000 0.527 232 Y N -0.133 120.321 120.300 0.256 0.000 2.145 232 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 232 Y C 2.397 178.348 175.900 0.085 0.000 1.145 232 Y CA 0.711 58.893 58.100 0.136 0.000 1.148 232 Y CB -0.199 38.332 38.460 0.119 0.000 0.981 232 Y HN 0.087 nan 8.280 nan 0.000 0.507 233 D N 0.520 121.142 120.400 0.370 0.000 2.158 233 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 233 D C 1.992 178.423 176.300 0.217 0.000 0.995 233 D CA 1.178 55.388 54.000 0.348 0.000 0.846 233 D CB -0.225 40.748 40.800 0.287 0.000 0.941 233 D HN 0.269 nan 8.370 nan 0.000 0.456 234 L N -0.059 121.295 121.223 0.218 0.000 2.044 234 L HA -0.057 4.282 4.340 -0.001 0.000 0.205 234 L C 2.539 179.617 176.870 0.346 0.000 1.075 234 L CA 1.063 56.045 54.840 0.238 0.000 0.747 234 L CB -0.390 41.763 42.059 0.156 0.000 0.903 234 L HN 0.090 nan 8.230 nan 0.000 0.435 235 E N 0.707 121.133 120.200 0.377 0.000 2.072 235 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 235 E C 2.278 178.997 176.600 0.198 0.000 0.985 235 E CA 1.132 57.706 56.400 0.289 0.000 0.801 235 E CB 0.036 29.815 29.700 0.131 0.000 0.750 235 E HN 0.434 nan 8.360 nan 0.000 0.452 236 I N 1.185 121.738 120.570 -0.029 0.000 2.315 236 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 236 I C 2.440 178.511 176.117 -0.077 0.000 1.117 236 I CA 0.555 61.732 61.300 -0.205 0.000 1.404 236 I CB -0.302 37.322 38.000 -0.628 0.000 1.071 236 I HN 0.174 nan 8.210 nan 0.000 0.419 237 N N 0.526 119.252 118.700 0.044 0.000 2.166 237 N HA -0.246 4.494 4.740 -0.001 0.000 0.186 237 N C 1.997 177.564 175.510 0.095 0.000 1.019 237 N CA 1.576 54.677 53.050 0.085 0.000 0.856 237 N CB -0.112 38.450 38.487 0.124 0.000 0.993 237 N HN 0.488 nan 8.380 nan 0.000 0.426 238 Y N 1.359 121.677 120.300 0.031 0.000 2.128 238 Y HA -0.138 4.411 4.550 -0.000 0.000 0.284 238 Y C 2.229 178.131 175.900 0.003 0.000 1.154 238 Y CA 1.353 59.460 58.100 0.012 0.000 1.149 238 Y CB -0.674 37.792 38.460 0.009 0.000 0.976 238 Y HN -0.058 nan 8.280 nan 0.000 0.505 239 L N 0.804 121.654 121.223 -0.623 0.000 2.046 239 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 239 L C 2.788 179.520 176.870 -0.229 0.000 1.077 239 L CA 1.970 56.436 54.840 -0.623 0.000 0.747 239 L CB -0.626 41.175 42.059 -0.430 0.000 0.896 239 L HN 0.242 nan 8.230 nan 0.000 0.432 240 K N -0.143 120.190 120.400 -0.113 0.000 2.063 240 K HA -0.283 4.036 4.320 -0.001 0.000 0.208 240 K C 2.251 178.908 176.600 0.095 0.000 1.048 240 K CA 1.676 57.966 56.287 0.006 0.000 0.928 240 K CB 0.004 32.513 32.500 0.015 0.000 0.713 240 K HN 0.081 nan 8.250 nan 0.000 0.442 241 Q N 0.608 120.436 119.800 0.046 0.000 2.084 241 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 241 Q C 1.863 177.925 176.000 0.103 0.000 0.978 241 Q CA 1.355 57.204 55.803 0.078 0.000 0.844 241 Q CB -0.039 28.735 28.738 0.060 0.000 0.898 241 Q HN 0.312 nan 8.270 nan 0.000 0.426 242 I N -0.268 120.321 120.570 0.033 0.000 2.315 242 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 242 I C 1.979 178.197 176.117 0.168 0.000 1.117 242 I CA 1.142 62.505 61.300 0.104 0.000 1.404 242 I CB -1.242 36.728 38.000 -0.050 0.000 1.071 242 I HN 0.322 nan 8.210 nan 0.000 0.419 243 Y N 2.129 122.429 120.300 0.000 0.000 2.128 243 Y HA -0.306 4.244 4.550 -0.001 0.000 0.284 243 Y C 2.665 178.587 175.900 0.037 0.000 1.154 243 Y CA 1.983 60.086 58.100 0.005 0.000 1.149 243 Y CB -0.384 38.064 38.460 -0.020 0.000 0.976 243 Y HN 0.233 nan 8.280 nan 0.000 0.505 244 Q N -1.300 118.562 119.800 0.104 0.000 2.226 244 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 244 Q C 1.944 177.964 176.000 0.033 0.000 0.975 244 Q CA 1.507 57.327 55.803 0.028 0.000 0.866 244 Q CB -0.318 28.503 28.738 0.138 0.000 0.915 244 Q HN 0.618 nan 8.270 nan 0.000 0.440 245 F N 0.104 120.031 119.950 -0.038 0.000 2.335 245 F HA 0.012 4.539 4.527 -0.000 0.000 0.296 245 F C 1.435 177.197 175.800 -0.064 0.000 1.091 245 F CA 0.734 58.728 58.000 -0.009 0.000 1.399 245 F CB 0.140 39.188 39.000 0.081 0.000 1.067 245 F HN -0.063 nan 8.300 nan 0.000 0.520 246 L N -0.165 120.927 121.223 -0.218 0.000 2.179 246 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 246 L C 2.394 179.051 176.870 -0.355 0.000 1.096 246 L CA 1.574 56.214 54.840 -0.333 0.000 0.779 246 L CB -0.844 41.109 42.059 -0.177 0.000 0.922 246 L HN 0.287 nan 8.230 nan 0.000 0.443 247 T N -5.054 109.268 114.554 -0.386 0.000 2.983 247 T HA -0.016 4.334 4.350 -0.001 0.000 0.250 247 T C 1.242 175.799 174.700 -0.238 0.000 1.037 247 T CA 0.548 62.437 62.100 -0.352 0.000 1.142 247 T CB -0.064 68.496 68.868 -0.513 0.000 0.876 247 T HN 0.101 nan 8.240 nan 0.000 0.455 248 D N 1.240 121.519 120.400 -0.201 0.000 2.369 248 D HA 0.180 4.820 4.640 -0.001 0.000 0.211 248 D C 0.627 176.849 176.300 -0.131 0.000 1.077 248 D CA -0.013 53.914 54.000 -0.123 0.000 0.842 248 D CB 0.055 40.821 40.800 -0.058 0.000 0.947 248 D HN 0.427 nan 8.370 nan 0.000 0.509 249 K N 0.777 121.028 120.400 -0.247 0.000 3.013 249 K HA -0.258 4.062 4.320 -0.001 0.000 0.275 249 K C 0.029 176.566 176.600 -0.104 0.000 1.086 249 K CA 0.666 56.748 56.287 -0.342 0.000 0.814 249 K CB -2.097 30.233 32.500 -0.283 0.000 1.212 249 K HN 0.477 nan 8.250 nan 0.000 0.468 250 N N 0.128 118.848 118.700 0.034 0.000 2.472 250 N HA 0.130 4.870 4.740 -0.001 0.000 0.277 250 N C 0.927 176.626 175.510 0.314 0.000 1.081 250 N CA -0.578 52.553 53.050 0.135 0.000 0.973 250 N CB 0.716 39.255 38.487 0.086 0.000 1.105 250 N HN -0.101 nan 8.380 nan 0.000 0.470 251 I N 1.526 122.256 120.570 0.266 0.000 2.676 251 I HA -0.141 4.028 4.170 -0.001 0.000 0.259 251 I C 0.835 177.055 176.117 0.172 0.000 1.194 251 I CA 0.828 62.289 61.300 0.268 0.000 1.473 251 I CB -0.724 37.376 38.000 0.167 0.000 1.096 251 I HN 0.750 nan 8.210 nan 0.000 0.443 252 D N 0.656 121.140 120.400 0.139 0.000 2.123 252 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 252 D C 2.318 178.671 176.300 0.088 0.000 0.992 252 D CA 1.819 55.876 54.000 0.095 0.000 0.833 252 D CB 0.050 40.897 40.800 0.077 0.000 0.954 252 D HN 0.375 nan 8.370 nan 0.000 0.455 253 S N -0.223 115.557 115.700 0.133 0.000 2.368 253 S HA -0.225 4.244 4.470 -0.001 0.000 0.225 253 S C 2.109 176.741 174.600 0.054 0.000 1.030 253 S CA 0.774 59.046 58.200 0.121 0.000 0.999 253 S CB -1.001 62.307 63.200 0.179 0.000 0.844 253 S HN 0.399 nan 8.310 nan 0.000 0.459 254 Y N 2.476 122.681 120.300 -0.159 0.000 2.081 254 Y HA -0.164 4.386 4.550 -0.000 0.000 0.280 254 Y C 2.160 177.950 175.900 -0.185 0.000 1.163 254 Y CA 1.682 59.537 58.100 -0.408 0.000 1.135 254 Y CB -0.490 37.386 38.460 -0.973 0.000 0.970 254 Y HN 0.165 nan 8.280 nan 0.000 0.498 255 L N 0.289 121.438 121.223 -0.124 0.000 2.042 255 L HA -0.329 4.011 4.340 -0.001 0.000 0.210 255 L C 2.215 179.004 176.870 -0.134 0.000 1.076 255 L CA 1.536 56.298 54.840 -0.130 0.000 0.749 255 L CB -0.703 41.355 42.059 -0.002 0.000 0.893 255 L HN 0.365 nan 8.230 nan 0.000 0.432 256 N N 0.282 118.941 118.700 -0.068 0.000 2.043 256 N HA -0.212 4.528 4.740 -0.001 0.000 0.193 256 N C 1.870 177.355 175.510 -0.042 0.000 1.037 256 N CA 1.705 54.738 53.050 -0.028 0.000 0.851 256 N CB -0.568 37.928 38.487 0.015 0.000 1.027 256 N HN 0.354 nan 8.380 nan 0.000 0.422 257 A N 1.015 123.789 122.820 -0.076 0.000 1.927 257 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 257 A C 2.602 180.134 177.584 -0.086 0.000 1.185 257 A CA 1.822 53.850 52.037 -0.015 0.000 0.639 257 A CB -0.960 18.007 19.000 -0.054 0.000 0.820 257 A HN 0.140 nan 8.150 nan 0.000 0.451 258 V N 0.862 120.605 119.914 -0.284 0.000 2.307 258 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 258 V C 2.279 178.316 176.094 -0.096 0.000 1.045 258 V CA 2.123 64.274 62.300 -0.249 0.000 1.024 258 V CB -0.950 30.672 31.823 -0.334 0.000 0.651 258 V HN 0.579 nan 8.190 nan 0.000 0.449 259 N N 0.174 118.833 118.700 -0.067 0.000 2.205 259 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 259 N C 1.732 177.257 175.510 0.025 0.000 1.015 259 N CA 1.558 54.601 53.050 -0.012 0.000 0.862 259 N CB -0.330 38.150 38.487 -0.011 0.000 0.986 259 N HN 0.462 nan 8.380 nan 0.000 0.429 260 I N 0.967 121.562 120.570 0.041 0.000 2.163 260 I HA -0.215 3.954 4.170 -0.001 0.000 0.240 260 I C 2.118 178.342 176.117 0.179 0.000 1.081 260 I CA 0.893 62.253 61.300 0.100 0.000 1.353 260 I CB -0.235 37.857 38.000 0.153 0.000 1.054 260 I HN 0.014 nan 8.210 nan 0.000 0.407 261 I N 0.938 121.563 120.570 0.092 0.000 2.163 261 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 261 I C 2.290 178.571 176.117 0.273 0.000 1.085 261 I CA 1.391 62.727 61.300 0.059 0.000 1.347 261 I CB -0.662 37.181 38.000 -0.262 0.000 1.044 261 I HN 0.333 nan 8.210 nan 0.000 0.408 262 N N 0.936 119.753 118.700 0.196 0.000 2.091 262 N HA -0.221 4.518 4.740 -0.001 0.000 0.193 262 N C 1.832 177.447 175.510 0.175 0.000 1.021 262 N CA 1.539 54.730 53.050 0.236 0.000 0.862 262 N CB -0.458 38.093 38.487 0.107 0.000 1.018 262 N HN 0.245 nan 8.380 nan 0.000 0.429 263 I N 0.689 121.333 120.570 0.124 0.000 2.335 263 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 263 I C 1.735 177.855 176.117 0.004 0.000 1.129 263 I CA 0.768 62.080 61.300 0.020 0.000 1.402 263 I CB -0.386 37.584 38.000 -0.049 0.000 1.069 263 I HN -0.017 nan 8.210 nan 0.000 0.424 264 F N 0.572 120.567 119.950 0.076 0.000 2.126 264 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 264 F C 2.550 178.362 175.800 0.020 0.000 1.096 264 F CA 1.977 60.026 58.000 0.082 0.000 1.255 264 F CB -0.598 38.464 39.000 0.103 0.000 0.997 264 F HN -0.013 nan 8.300 nan 0.000 0.479 265 K N 0.631 121.093 120.400 0.103 0.000 2.002 265 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 265 K C 1.971 178.510 176.600 -0.101 0.000 1.048 265 K CA 1.717 57.868 56.287 -0.226 0.000 0.930 265 K CB -0.446 31.636 32.500 -0.697 0.000 0.714 265 K HN 0.136 nan 8.250 nan 0.000 0.438 266 I N 1.523 122.055 120.570 -0.064 0.000 2.530 266 I HA -0.233 3.936 4.170 -0.001 0.000 0.257 266 I C 1.746 177.844 176.117 -0.032 0.000 1.179 266 I CA 1.145 62.417 61.300 -0.046 0.000 1.440 266 I CB -0.079 37.901 38.000 -0.033 0.000 1.087 266 I HN 0.352 nan 8.210 nan 0.000 0.440 267 I N -3.150 117.408 120.570 -0.021 0.000 3.914 267 I HA 0.500 4.669 4.170 -0.001 0.000 0.333 267 I C 1.280 177.403 176.117 0.010 0.000 1.449 267 I CA 0.280 61.575 61.300 -0.008 0.000 1.135 267 I CB -0.186 37.806 38.000 -0.014 0.000 1.073 267 I HN 0.162 nan 8.210 nan 0.000 0.401 268 G N 2.106 110.907 108.800 0.002 0.000 2.148 268 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.254 268 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.254 268 G C 0.176 175.086 174.900 0.018 0.000 0.981 268 G CA -0.067 45.034 45.100 0.001 0.000 0.670 268 G HN 0.357 nan 8.290 nan 0.000 0.528 269 K N 0.783 121.221 120.400 0.062 0.000 2.480 269 K HA 0.299 4.619 4.320 -0.001 0.000 0.241 269 K C 1.302 177.958 176.600 0.094 0.000 1.261 269 K CA -0.064 56.274 56.287 0.085 0.000 1.193 269 K CB 0.858 33.472 32.500 0.191 0.000 1.598 269 K HN 0.472 nan 8.250 nan 0.000 0.278 270 E N 2.143 122.368 120.200 0.041 0.000 2.033 270 E HA -0.226 4.123 4.350 -0.001 0.000 0.199 270 E C 0.916 177.551 176.600 0.057 0.000 1.011 270 E CA 2.212 58.633 56.400 0.034 0.000 0.815 270 E CB 0.181 29.885 29.700 0.007 0.000 0.755 270 E HN 0.497 nan 8.360 nan 0.000 0.451 271 D N -0.274 120.140 120.400 0.024 0.000 2.178 271 D HA -0.152 4.487 4.640 -0.001 0.000 0.202 271 D C 2.064 178.347 176.300 -0.029 0.000 0.974 271 D CA 0.811 54.813 54.000 0.004 0.000 0.841 271 D CB -0.585 40.212 40.800 -0.004 0.000 0.953 271 D HN 0.353 nan 8.370 nan 0.000 0.478 272 I N 0.376 120.921 120.570 -0.042 0.000 2.315 272 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 272 I C 2.629 178.619 176.117 -0.212 0.000 1.117 272 I CA 0.970 62.183 61.300 -0.144 0.000 1.404 272 I CB -0.349 37.558 38.000 -0.156 0.000 1.071 272 I HN 0.134 nan 8.210 nan 0.000 0.419 273 H N 1.676 120.648 119.070 -0.164 0.000 2.353 273 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 273 H C 2.421 177.664 175.328 -0.142 0.000 1.090 273 H CA 1.796 57.756 56.048 -0.146 0.000 1.327 273 H CB 0.120 29.873 29.762 -0.015 0.000 1.383 273 H HN 0.205 nan 8.280 nan 0.000 0.508 274 R N 0.099 120.595 120.500 -0.005 0.000 2.080 274 R HA -0.102 4.237 4.340 -0.001 0.000 0.236 274 R C 2.877 179.095 176.300 -0.137 0.000 1.137 274 R CA 1.782 57.852 56.100 -0.050 0.000 0.943 274 R CB -0.182 30.125 30.300 0.011 0.000 0.846 274 R HN 0.203 nan 8.270 nan 0.000 0.431 275 S N 0.813 116.431 115.700 -0.137 0.000 2.387 275 S HA -0.140 4.330 4.470 -0.001 0.000 0.230 275 S C 1.864 176.338 174.600 -0.210 0.000 1.035 275 S CA 1.125 59.235 58.200 -0.149 0.000 1.014 275 S CB -0.196 62.917 63.200 -0.145 0.000 0.836 275 S HN 0.222 nan 8.310 nan 0.000 0.466 276 L N 0.535 121.560 121.223 -0.330 0.000 2.072 276 L HA -0.022 4.318 4.340 -0.001 0.000 0.205 276 L C 2.321 178.977 176.870 -0.356 0.000 1.079 276 L CA 0.689 55.270 54.840 -0.433 0.000 0.752 276 L CB -0.528 41.121 42.059 -0.683 0.000 0.906 276 L HN 0.190 nan 8.230 nan 0.000 0.436 277 V N -0.005 119.687 119.914 -0.369 0.000 2.343 277 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 277 V C 2.365 178.377 176.094 -0.137 0.000 1.051 277 V CA 1.755 63.892 62.300 -0.271 0.000 1.036 277 V CB -0.395 31.255 31.823 -0.288 0.000 0.654 277 V HN 0.450 nan 8.190 nan 0.000 0.451 278 E N -0.320 119.809 120.200 -0.117 0.000 2.051 278 E HA -0.281 4.069 4.350 -0.001 0.000 0.192 278 E C 2.297 178.872 176.600 -0.042 0.000 0.991 278 E CA 1.502 57.864 56.400 -0.063 0.000 0.799 278 E CB -0.115 29.552 29.700 -0.055 0.000 0.748 278 E HN 0.683 nan 8.360 nan 0.000 0.449 279 E N 0.821 120.987 120.200 -0.055 0.000 2.106 279 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 279 E C 2.186 178.816 176.600 0.050 0.000 0.984 279 E CA 0.471 56.867 56.400 -0.006 0.000 0.806 279 E CB 0.015 29.714 29.700 -0.001 0.000 0.750 279 E HN 0.206 nan 8.360 nan 0.000 0.458 280 L N 0.774 122.022 121.223 0.042 0.000 2.027 280 L HA -0.173 4.167 4.340 -0.001 0.000 0.206 280 L C 2.680 179.606 176.870 0.094 0.000 1.074 280 L CA 2.049 56.956 54.840 0.112 0.000 0.745 280 L CB -0.649 41.457 42.059 0.078 0.000 0.898 280 L HN 0.334 nan 8.230 nan 0.000 0.433 281 T N -2.424 112.159 114.554 0.048 0.000 2.665 281 T HA -0.328 4.021 4.350 -0.001 0.000 0.268 281 T C 1.889 176.612 174.700 0.038 0.000 1.035 281 T CA 1.755 63.881 62.100 0.043 0.000 1.151 281 T CB -0.461 68.418 68.868 0.019 0.000 0.862 281 T HN 0.303 nan 8.240 nan 0.000 0.438 282 K N 0.893 121.309 120.400 0.027 0.000 2.009 282 K HA -0.069 4.251 4.320 -0.001 0.000 0.210 282 K C 2.394 179.013 176.600 0.033 0.000 1.049 282 K CA 1.695 57.994 56.287 0.021 0.000 0.929 282 K CB -0.491 32.015 32.500 0.009 0.000 0.714 282 K HN 0.437 nan 8.250 nan 0.000 0.440 283 I N 0.941 121.543 120.570 0.052 0.000 2.145 283 I HA -0.280 3.890 4.170 -0.001 0.000 0.244 283 I C 1.349 177.508 176.117 0.070 0.000 1.075 283 I CA 1.234 62.571 61.300 0.062 0.000 1.332 283 I CB -0.202 37.851 38.000 0.088 0.000 1.033 283 I HN 0.049 nan 8.210 nan 0.000 0.410 284 S N 0.540 116.290 115.700 0.084 0.000 3.120 284 S HA 0.354 4.824 4.470 -0.001 0.000 0.259 284 S C 0.489 175.111 174.600 0.038 0.000 1.191 284 S CA 0.425 58.669 58.200 0.073 0.000 1.257 284 S CB -0.335 62.905 63.200 0.066 0.000 0.964 284 S HN 0.549 nan 8.310 nan 0.000 0.473 285 A N 0.533 123.370 122.820 0.030 0.000 1.950 285 A HA 0.559 4.878 4.320 -0.001 0.000 0.132 285 A C -0.192 177.398 177.584 0.009 0.000 1.544 285 A CA -0.308 51.737 52.037 0.014 0.000 2.723 285 A CB 0.806 19.812 19.000 0.010 0.000 2.842 285 A HN 0.238 nan 8.150 nan 0.000 1.249 286 K N -0.558 119.846 120.400 0.007 0.000 2.571 286 K HA 0.552 4.872 4.320 -0.001 0.000 0.289 286 K C -1.813 174.787 176.600 -0.001 0.000 1.028 286 K CA -0.295 55.993 56.287 0.002 0.000 0.895 286 K CB 2.117 34.616 32.500 -0.001 0.000 1.534 286 K HN 0.624 nan 8.250 nan 0.000 0.421 287 E N 0.000 120.197 120.200 -0.005 0.000 2.725 287 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 287 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 287 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440