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 3ci3_1_A DATA FIRST_RESID 1 DATA SEQUENCE VKIYTKNGDK GQTRIIGKQI LYKNDPRVAA YGEVDELNSW VGYTKSLINS DATA SEQUENCE HTQVLSNELE EIQQLLFDCG HDLATPADDE RHSFKFKQEQ PTVWLEEKID DATA SEQUENCE NYTQVVPAVK KFILPGGTQL ASALHVARTI TRRAERQIVQ LMREEQINQD DATA SEQUENCE VLIFINRLSD YFFAAARYAN YLEQQPDMLY RNSKDVFR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.040 176.094 -0.089 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 1 V CB 0.000 nan 31.823 nan 0.000 1.184 2 K N 5.375 125.678 120.400 -0.161 0.000 2.425 2 K HA 0.578 4.778 4.320 -0.200 0.000 0.259 2 K C 1.020 177.480 176.600 -0.235 0.000 0.978 2 K CA -0.437 55.652 56.287 -0.329 0.000 0.883 2 K CB 2.167 34.270 32.500 -0.662 0.000 1.110 2 K HN 0.881 nan 8.250 nan 0.000 0.436 3 I N -0.023 120.495 120.570 -0.087 0.000 2.830 3 I HA -0.100 3.950 4.170 -0.200 0.000 0.263 3 I C 0.413 176.570 176.117 0.067 0.000 1.230 3 I CA 0.382 61.692 61.300 0.017 0.000 1.480 3 I CB -0.376 37.674 38.000 0.083 0.000 1.095 3 I HN 0.390 nan 8.210 nan 0.000 0.455 4 Y N 1.505 121.819 120.300 0.022 0.000 2.477 4 Y HA 0.507 4.937 4.550 -0.200 0.000 0.349 4 Y C 1.535 177.446 175.900 0.018 0.000 0.977 4 Y CA -0.599 57.514 58.100 0.021 0.000 1.214 4 Y CB 0.137 38.608 38.460 0.019 0.000 1.124 4 Y HN 0.072 nan 8.280 nan 0.000 0.521 5 T N -0.677 113.910 114.554 0.056 0.000 3.054 5 T HA 0.046 4.276 4.350 -0.200 0.000 0.259 5 T C 0.923 175.663 174.700 0.066 0.000 1.092 5 T CA 0.525 62.633 62.100 0.013 0.000 1.121 5 T CB -0.343 68.531 68.868 0.010 0.000 0.912 5 T HN 0.836 nan 8.240 nan 0.000 0.489 6 K N 0.053 120.523 120.400 0.117 0.000 3.529 6 K HA -0.208 3.992 4.320 -0.200 0.000 0.313 6 K C 0.672 177.307 176.600 0.060 0.000 1.316 6 K CA 0.970 57.316 56.287 0.099 0.000 0.988 6 K CB -1.909 30.653 32.500 0.104 0.000 1.252 6 K HN 0.344 nan 8.250 nan 0.000 0.438 7 N N 0.509 119.237 118.700 0.047 0.000 2.453 7 N HA -0.072 4.548 4.740 -0.200 0.000 0.183 7 N C 1.689 177.216 175.510 0.028 0.000 1.041 7 N CA 1.561 54.629 53.050 0.030 0.000 0.900 7 N CB -0.143 38.357 38.487 0.021 0.000 0.961 7 N HN 0.528 nan 8.380 nan 0.000 0.443 8 G N -0.198 108.626 108.800 0.040 0.000 2.985 8 G HA2 -0.077 3.763 3.960 -0.200 0.000 0.209 8 G HA3 -0.077 3.763 3.960 -0.200 0.000 0.209 8 G C 0.852 175.776 174.900 0.039 0.000 1.165 8 G CA -0.085 45.038 45.100 0.039 0.000 0.776 8 G HN 0.109 nan 8.290 nan 0.000 0.541 9 D N 0.316 120.739 120.400 0.039 0.000 2.350 9 D HA 0.005 4.525 4.640 -0.200 0.000 0.216 9 D C 1.963 178.284 176.300 0.035 0.000 0.968 9 D CA 0.515 54.537 54.000 0.037 0.000 0.894 9 D CB 0.286 41.108 40.800 0.036 0.000 0.909 9 D HN 0.207 nan 8.370 nan 0.000 0.520 10 K N -1.057 119.364 120.400 0.034 0.000 2.373 10 K HA 0.401 4.602 4.320 -0.200 0.000 0.202 10 K C 1.263 177.901 176.600 0.064 0.000 1.025 10 K CA 0.388 56.700 56.287 0.041 0.000 1.115 10 K CB 0.717 33.234 32.500 0.028 0.000 0.858 10 K HN 0.284 nan 8.250 nan 0.000 0.525 11 G N 0.665 109.504 108.800 0.065 0.000 2.176 11 G HA2 -0.241 3.599 3.960 -0.200 0.000 0.232 11 G HA3 -0.241 3.599 3.960 -0.200 0.000 0.232 11 G C -0.091 174.870 174.900 0.101 0.000 0.986 11 G CA -0.104 45.061 45.100 0.109 0.000 0.643 11 G HN 0.471 nan 8.290 nan 0.000 0.522 12 Q N -0.242 119.562 119.800 0.006 0.000 2.248 12 Q HA 0.746 4.966 4.340 -0.200 0.000 0.263 12 Q C -0.488 175.505 176.000 -0.012 0.000 1.007 12 Q CA -0.259 55.507 55.803 -0.061 0.000 0.877 12 Q CB 2.275 30.913 28.738 -0.166 0.000 1.315 12 Q HN 0.152 nan 8.270 nan 0.000 0.454 13 T N 0.200 114.752 114.554 -0.004 0.000 2.894 13 T HA 0.380 4.610 4.350 -0.200 0.000 0.309 13 T C -1.336 173.382 174.700 0.029 0.000 1.208 13 T CA -0.732 61.385 62.100 0.027 0.000 1.016 13 T CB 1.177 70.080 68.868 0.057 0.000 1.192 13 T HN 0.303 nan 8.240 nan 0.000 0.491 14 R N 2.625 123.146 120.500 0.035 0.000 2.357 14 R HA 0.481 4.702 4.340 -0.200 0.000 0.296 14 R C 0.461 176.789 176.300 0.047 0.000 1.052 14 R CA -0.332 55.784 56.100 0.026 0.000 0.988 14 R CB 0.238 30.545 30.300 0.012 0.000 1.025 14 R HN 0.724 nan 8.270 nan 0.000 0.469 15 I N -0.390 120.197 120.570 0.029 0.000 3.660 15 I HA 0.465 4.515 4.170 -0.200 0.000 0.285 15 I C 0.373 176.430 176.117 -0.100 0.000 1.266 15 I CA -1.043 60.260 61.300 0.004 0.000 0.987 15 I CB 0.639 38.674 38.000 0.057 0.000 1.417 15 I HN 0.326 nan 8.210 nan 0.000 0.590 16 I N 1.692 122.140 120.570 -0.203 0.000 2.588 16 I HA 0.407 4.457 4.170 -0.200 0.000 0.283 16 I C 0.928 176.878 176.117 -0.278 0.000 1.119 16 I CA 1.040 62.141 61.300 -0.332 0.000 1.419 16 I CB 0.147 37.855 38.000 -0.486 0.000 1.394 16 I HN 1.040 nan 8.210 nan 0.000 0.562 17 G N 5.683 114.310 108.800 -0.289 0.000 2.568 17 G HA2 -0.229 3.611 3.960 -0.200 0.000 0.222 17 G HA3 -0.229 3.611 3.960 -0.200 0.000 0.222 17 G C 0.193 175.095 174.900 0.003 0.000 1.321 17 G CA -0.210 44.877 45.100 -0.023 0.000 0.893 17 G HN 0.646 nan 8.290 nan 0.000 0.569 18 K N 0.476 120.891 120.400 0.026 0.000 2.367 18 K HA 0.161 4.361 4.320 -0.200 0.000 0.194 18 K C 1.140 177.742 176.600 0.004 0.000 1.027 18 K CA 0.083 56.380 56.287 0.016 0.000 1.075 18 K CB 0.385 32.898 32.500 0.021 0.000 0.845 18 K HN 0.529 nan 8.250 nan 0.000 0.529 19 Q N 1.576 121.378 119.800 0.003 0.000 2.373 19 Q HA 0.241 4.461 4.340 -0.200 0.000 0.255 19 Q C 0.035 176.033 176.000 -0.003 0.000 0.980 19 Q CA -0.066 55.738 55.803 0.001 0.000 0.882 19 Q CB 0.932 29.677 28.738 0.010 0.000 1.249 19 Q HN 0.268 nan 8.270 nan 0.000 0.438 20 I N -0.916 119.643 120.570 -0.017 0.000 2.562 20 I HA 0.630 4.680 4.170 -0.200 0.000 0.301 20 I C -1.109 174.980 176.117 -0.046 0.000 1.003 20 I CA -1.025 60.257 61.300 -0.030 0.000 1.127 20 I CB 1.190 39.157 38.000 -0.054 0.000 1.304 20 I HN 0.421 nan 8.210 nan 0.000 0.446 21 L N 4.141 125.343 121.223 -0.035 0.000 2.371 21 L HA 0.499 4.719 4.340 -0.200 0.000 0.262 21 L C -0.926 175.924 176.870 -0.034 0.000 1.006 21 L CA -0.949 53.879 54.840 -0.020 0.000 0.818 21 L CB 2.139 44.228 42.059 0.051 0.000 1.354 21 L HN 0.515 nan 8.230 nan 0.000 0.415 22 Y N 0.960 121.264 120.300 0.007 0.000 2.578 22 Y HA -0.068 4.361 4.550 -0.201 0.000 0.339 22 Y C 1.395 177.287 175.900 -0.014 0.000 1.231 22 Y CA 0.307 58.406 58.100 -0.002 0.000 1.461 22 Y CB 0.444 38.901 38.460 -0.005 0.000 1.323 22 Y HN 0.455 nan 8.280 nan 0.000 0.590 23 K N 1.154 121.659 120.400 0.176 0.000 2.283 23 K HA -0.152 4.048 4.320 -0.200 0.000 0.202 23 K C 1.182 177.795 176.600 0.023 0.000 1.048 23 K CA 1.231 57.556 56.287 0.063 0.000 0.948 23 K CB -0.062 32.466 32.500 0.046 0.000 0.742 23 K HN 0.649 nan 8.250 nan 0.000 0.458 24 N N 0.637 119.361 118.700 0.041 0.000 2.398 24 N HA -0.103 4.518 4.740 -0.200 0.000 0.188 24 N C -0.085 175.422 175.510 -0.006 0.000 1.122 24 N CA 0.268 53.312 53.050 -0.011 0.000 0.866 24 N CB -0.086 38.378 38.487 -0.039 0.000 0.970 24 N HN 0.074 nan 8.380 nan 0.000 0.462 25 D N 1.777 122.198 120.400 0.035 0.000 2.472 25 D HA 0.011 4.531 4.640 -0.200 0.000 0.237 25 D C -1.386 174.908 176.300 -0.010 0.000 1.141 25 D CA -1.199 52.822 54.000 0.034 0.000 0.875 25 D CB 1.734 42.576 40.800 0.070 0.000 1.192 25 D HN -0.018 nan 8.370 nan 0.000 0.450 26 P HA -0.168 nan 4.420 nan 0.000 0.217 26 P C 1.347 178.636 177.300 -0.019 0.000 1.151 26 P CA 1.280 64.373 63.100 -0.012 0.000 0.849 26 P CB 0.091 31.796 31.700 0.008 0.000 0.787 27 R N -0.198 120.306 120.500 0.007 0.000 2.066 27 R HA -0.095 4.125 4.340 -0.200 0.000 0.232 27 R C 1.876 178.110 176.300 -0.110 0.000 1.131 27 R CA 1.515 57.639 56.100 0.039 0.000 0.955 27 R CB -0.804 29.567 30.300 0.119 0.000 0.851 27 R HN 0.004 nan 8.270 nan 0.000 0.432 28 V N 1.253 121.035 119.914 -0.220 0.000 2.343 28 V HA -0.215 3.785 4.120 -0.200 0.000 0.247 28 V C 2.524 178.284 176.094 -0.558 0.000 1.051 28 V CA 1.866 63.802 62.300 -0.606 0.000 1.036 28 V CB -0.815 30.840 31.823 -0.280 0.000 0.654 28 V HN 0.533 nan 8.190 nan 0.000 0.451 29 A N 0.087 122.747 122.820 -0.267 0.000 1.933 29 A HA -0.113 4.087 4.320 -0.200 0.000 0.218 29 A C 2.432 179.918 177.584 -0.164 0.000 1.175 29 A CA 2.141 54.069 52.037 -0.181 0.000 0.628 29 A CB -0.735 18.205 19.000 -0.099 0.000 0.814 29 A HN 0.567 nan 8.150 nan 0.000 0.444 30 A N -0.323 122.419 122.820 -0.130 0.000 1.855 30 A HA -0.048 4.152 4.320 -0.200 0.000 0.215 30 A C 2.162 179.744 177.584 -0.003 0.000 1.191 30 A CA 1.643 53.656 52.037 -0.039 0.000 0.613 30 A CB -1.024 17.988 19.000 0.020 0.000 0.829 30 A HN 1.046 nan 8.150 nan 0.000 0.442 31 Y N -0.964 119.330 120.300 -0.010 0.000 2.457 31 Y HA 0.279 4.710 4.550 -0.198 0.000 0.292 31 Y C 2.089 177.977 175.900 -0.021 0.000 1.125 31 Y CA 0.285 58.374 58.100 -0.019 0.000 1.254 31 Y CB -1.179 37.270 38.460 -0.019 0.000 1.012 31 Y HN 0.086 nan 8.280 nan 0.000 0.555 32 G N 0.950 109.614 108.800 -0.226 0.000 2.402 32 G HA2 -0.192 3.648 3.960 -0.200 0.000 0.216 32 G HA3 -0.192 3.648 3.960 -0.200 0.000 0.216 32 G C 1.513 176.389 174.900 -0.041 0.000 1.162 32 G CA 0.889 45.919 45.100 -0.116 0.000 0.777 32 G HN 0.369 nan 8.290 nan 0.000 0.539 33 E N 0.492 120.665 120.200 -0.044 0.000 2.106 33 E HA -0.065 4.165 4.350 -0.200 0.000 0.192 33 E C 2.840 179.448 176.600 0.013 0.000 0.984 33 E CA 0.574 56.965 56.400 -0.015 0.000 0.806 33 E CB -0.472 29.217 29.700 -0.019 0.000 0.750 33 E HN 0.316 nan 8.360 nan 0.000 0.458 34 V N 1.940 121.870 119.914 0.027 0.000 2.332 34 V HA -0.253 3.747 4.120 -0.200 0.000 0.248 34 V C 2.220 178.316 176.094 0.004 0.000 1.055 34 V CA 2.089 64.408 62.300 0.033 0.000 1.038 34 V CB -0.507 31.339 31.823 0.038 0.000 0.651 34 V HN 0.172 nan 8.190 nan 0.000 0.450 35 D N -0.068 120.329 120.400 -0.005 0.000 2.117 35 D HA -0.211 4.309 4.640 -0.200 0.000 0.197 35 D C 2.220 178.522 176.300 0.004 0.000 0.987 35 D CA 1.590 55.566 54.000 -0.041 0.000 0.829 35 D CB -0.088 40.711 40.800 -0.002 0.000 0.961 35 D HN 0.568 nan 8.370 nan 0.000 0.460 36 E N -0.717 119.498 120.200 0.026 0.000 2.085 36 E HA -0.198 4.033 4.350 -0.200 0.000 0.194 36 E C 2.158 178.820 176.600 0.102 0.000 0.994 36 E CA 0.757 57.190 56.400 0.054 0.000 0.801 36 E CB -0.212 29.505 29.700 0.027 0.000 0.743 36 E HN 0.258 nan 8.360 nan 0.000 0.453 37 L N 1.671 122.948 121.223 0.089 0.000 2.012 37 L HA -0.213 4.007 4.340 -0.200 0.000 0.210 37 L C 1.919 178.891 176.870 0.169 0.000 1.073 37 L CA 2.204 57.130 54.840 0.142 0.000 0.748 37 L CB -0.897 41.239 42.059 0.129 0.000 0.891 37 L HN 0.203 nan 8.230 nan 0.000 0.431 38 N N -1.542 117.215 118.700 0.094 0.000 2.104 38 N HA -0.210 4.410 4.740 -0.200 0.000 0.190 38 N C 1.744 177.307 175.510 0.088 0.000 1.024 38 N CA 1.272 54.362 53.050 0.067 0.000 0.853 38 N CB 0.027 38.461 38.487 -0.089 0.000 1.008 38 N HN 0.423 nan 8.380 nan 0.000 0.424 39 S N 0.028 115.782 115.700 0.090 0.000 2.368 39 S HA -0.148 4.202 4.470 -0.200 0.000 0.225 39 S C 1.371 176.045 174.600 0.122 0.000 1.030 39 S CA 0.667 58.928 58.200 0.102 0.000 0.999 39 S CB -0.451 62.809 63.200 0.100 0.000 0.844 39 S HN 0.522 nan 8.310 nan 0.000 0.459 40 W N 2.348 123.676 121.300 0.047 0.000 2.363 40 W HA -0.134 4.492 4.660 -0.057 0.000 0.296 40 W C 1.697 178.273 176.519 0.095 0.000 1.212 40 W CA 0.926 58.307 57.345 0.060 0.000 1.260 40 W CB -0.318 29.133 29.460 -0.015 0.000 1.131 40 W HN 0.101 nan 8.180 nan 0.000 0.530 41 V N 1.228 121.172 119.914 0.050 0.000 2.407 41 V HA -0.245 3.755 4.120 -0.200 0.000 0.248 41 V C 2.685 178.764 176.094 -0.025 0.000 1.055 41 V CA 2.103 64.426 62.300 0.039 0.000 1.049 41 V CB -1.623 30.330 31.823 0.217 0.000 0.662 41 V HN 0.325 nan 8.190 nan 0.000 0.455 42 G N -1.310 107.489 108.800 -0.002 0.000 2.446 42 G HA2 -0.355 3.485 3.960 -0.200 0.000 0.217 42 G HA3 -0.355 3.485 3.960 -0.200 0.000 0.217 42 G C 1.557 176.390 174.900 -0.111 0.000 1.168 42 G CA 1.234 46.326 45.100 -0.013 0.000 0.771 42 G HN 0.554 nan 8.290 nan 0.000 0.551 43 Y N 1.843 121.948 120.300 -0.325 0.000 2.145 43 Y HA -0.158 4.293 4.550 -0.165 0.000 0.286 43 Y C 3.132 178.739 175.900 -0.488 0.000 1.145 43 Y CA 2.267 60.089 58.100 -0.463 0.000 1.148 43 Y CB -0.452 37.568 38.460 -0.733 0.000 0.981 43 Y HN 0.201 nan 8.280 nan 0.000 0.507 44 T N 0.423 114.635 114.554 -0.571 0.000 2.684 44 T HA -0.242 3.988 4.350 -0.200 0.000 0.267 44 T C 1.877 176.432 174.700 -0.242 0.000 1.036 44 T CA 1.851 63.718 62.100 -0.389 0.000 1.148 44 T CB -0.312 68.419 68.868 -0.229 0.000 0.863 44 T HN 0.286 nan 8.240 nan 0.000 0.436 45 K N 1.170 121.477 120.400 -0.155 0.000 2.147 45 K HA -0.117 4.084 4.320 -0.200 0.000 0.205 45 K C 2.453 178.975 176.600 -0.129 0.000 1.049 45 K CA 1.509 57.750 56.287 -0.076 0.000 0.936 45 K CB -0.189 32.307 32.500 -0.008 0.000 0.722 45 K HN 0.430 nan 8.250 nan 0.000 0.446 46 S N 0.330 115.893 115.700 -0.228 0.000 2.474 46 S HA -0.066 4.285 4.470 -0.200 0.000 0.235 46 S C 1.610 176.062 174.600 -0.248 0.000 0.997 46 S CA 0.630 58.690 58.200 -0.235 0.000 0.949 46 S CB -0.301 62.722 63.200 -0.294 0.000 0.766 46 S HN 0.344 nan 8.310 nan 0.000 0.517 47 L N 0.616 121.670 121.223 -0.282 0.000 2.591 47 L HA 0.408 4.628 4.340 -0.200 0.000 0.228 47 L C 0.577 177.381 176.870 -0.110 0.000 1.133 47 L CA -0.134 54.582 54.840 -0.207 0.000 0.880 47 L CB -0.407 41.515 42.059 -0.228 0.000 1.033 47 L HN 0.277 nan 8.230 nan 0.000 0.450 48 I N 1.630 122.150 120.570 -0.084 0.000 2.634 48 I HA -0.037 4.013 4.170 -0.200 0.000 0.284 48 I C 0.262 176.363 176.117 -0.027 0.000 1.124 48 I CA 0.071 61.348 61.300 -0.039 0.000 1.417 48 I CB 0.669 38.660 38.000 -0.016 0.000 1.396 48 I HN 0.327 nan 8.210 nan 0.000 0.571 49 N N 1.966 120.662 118.700 -0.006 0.000 2.966 49 N HA 0.245 4.865 4.740 -0.200 0.000 0.314 49 N C 0.410 175.939 175.510 0.031 0.000 1.397 49 N CA -0.415 52.644 53.050 0.014 0.000 0.776 49 N CB 0.507 39.009 38.487 0.024 0.000 1.576 49 N HN 0.444 nan 8.380 nan 0.000 0.592 50 S N -1.615 114.111 115.700 0.043 0.000 2.419 50 S HA -0.175 4.175 4.470 -0.200 0.000 0.233 50 S C 1.134 175.713 174.600 -0.035 0.000 1.016 50 S CA 1.029 59.225 58.200 -0.006 0.000 0.974 50 S CB -0.872 62.302 63.200 -0.043 0.000 0.786 50 S HN 0.632 nan 8.310 nan 0.000 0.492 51 H N 1.885 120.921 119.070 -0.056 0.000 2.462 51 H HA 0.085 4.521 4.556 -0.199 0.000 0.292 51 H C 2.090 177.363 175.328 -0.093 0.000 1.049 51 H CA 1.696 57.696 56.048 -0.079 0.000 1.334 51 H CB -0.063 29.640 29.762 -0.098 0.000 1.404 51 H HN 0.724 nan 8.280 nan 0.000 0.544 52 T N -2.827 111.754 114.554 0.045 0.000 3.129 52 T HA 0.056 4.286 4.350 -0.200 0.000 0.267 52 T C 1.570 176.276 174.700 0.010 0.000 1.018 52 T CA -0.195 61.898 62.100 -0.011 0.000 0.903 52 T CB 0.418 69.269 68.868 -0.028 0.000 1.067 52 T HN 0.022 nan 8.240 nan 0.000 0.549 53 Q N 2.313 122.123 119.800 0.017 0.000 2.234 53 Q HA -0.094 4.126 4.340 -0.200 0.000 0.206 53 Q C 2.174 178.210 176.000 0.061 0.000 0.980 53 Q CA 1.963 57.785 55.803 0.032 0.000 0.869 53 Q CB -0.890 27.860 28.738 0.020 0.000 0.912 53 Q HN 0.666 nan 8.270 nan 0.000 0.436 54 V N -2.184 117.772 119.914 0.070 0.000 2.867 54 V HA -0.135 3.865 4.120 -0.200 0.000 0.260 54 V C 1.747 177.944 176.094 0.172 0.000 1.099 54 V CA 1.505 63.879 62.300 0.124 0.000 1.122 54 V CB -0.652 31.266 31.823 0.158 0.000 0.708 54 V HN 0.334 nan 8.190 nan 0.000 0.490 55 L N 0.165 121.477 121.223 0.148 0.000 2.567 55 L HA 0.111 4.332 4.340 -0.200 0.000 0.225 55 L C 2.665 179.643 176.870 0.181 0.000 1.119 55 L CA 0.945 55.901 54.840 0.193 0.000 0.871 55 L CB -0.148 42.005 42.059 0.158 0.000 1.036 55 L HN 0.409 nan 8.230 nan 0.000 0.459 56 S N 0.614 116.394 115.700 0.133 0.000 2.355 56 S HA -0.151 4.199 4.470 -0.200 0.000 0.222 56 S C 1.819 176.503 174.600 0.140 0.000 1.031 56 S CA 1.575 59.843 58.200 0.115 0.000 0.993 56 S CB -0.033 63.213 63.200 0.076 0.000 0.859 56 S HN 0.467 nan 8.310 nan 0.000 0.453 57 N N 1.817 120.606 118.700 0.148 0.000 2.188 57 N HA -0.103 4.517 4.740 -0.200 0.000 0.184 57 N C 1.782 177.421 175.510 0.214 0.000 1.018 57 N CA 1.569 54.712 53.050 0.154 0.000 0.858 57 N CB -0.574 37.999 38.487 0.144 0.000 0.989 57 N HN 0.807 nan 8.380 nan 0.000 0.426 58 E N 0.960 121.327 120.200 0.278 0.000 2.208 58 E HA -0.089 4.141 4.350 -0.200 0.000 0.193 58 E C 1.867 178.671 176.600 0.340 0.000 0.988 58 E CA 0.566 57.204 56.400 0.396 0.000 0.828 58 E CB -0.460 29.447 29.700 0.345 0.000 0.763 58 E HN 0.295 nan 8.360 nan 0.000 0.478 59 L N 1.048 122.439 121.223 0.280 0.000 2.093 59 L HA -0.139 4.081 4.340 -0.200 0.000 0.208 59 L C 2.818 179.823 176.870 0.226 0.000 1.085 59 L CA 1.646 56.651 54.840 0.275 0.000 0.755 59 L CB -0.440 41.768 42.059 0.249 0.000 0.904 59 L HN 0.232 nan 8.230 nan 0.000 0.435 60 E N 0.319 120.627 120.200 0.180 0.000 2.110 60 E HA -0.286 3.944 4.350 -0.200 0.000 0.193 60 E C 2.031 178.715 176.600 0.139 0.000 0.988 60 E CA 1.245 57.731 56.400 0.143 0.000 0.804 60 E CB 0.181 29.945 29.700 0.106 0.000 0.745 60 E HN 0.329 nan 8.360 nan 0.000 0.458 61 E N 0.805 121.090 120.200 0.141 0.000 2.077 61 E HA -0.171 4.059 4.350 -0.200 0.000 0.193 61 E C 1.887 178.548 176.600 0.101 0.000 0.989 61 E CA 1.278 57.713 56.400 0.059 0.000 0.800 61 E CB -0.270 29.417 29.700 -0.022 0.000 0.746 61 E HN 0.371 nan 8.360 nan 0.000 0.452 62 I N 0.607 121.316 120.570 0.231 0.000 2.208 62 I HA -0.336 3.715 4.170 -0.200 0.000 0.245 62 I C 2.518 178.778 176.117 0.238 0.000 1.097 62 I CA 1.421 62.886 61.300 0.275 0.000 1.363 62 I CB -0.335 37.833 38.000 0.279 0.000 1.051 62 I HN 0.244 nan 8.210 nan 0.000 0.413 63 Q N 0.142 120.074 119.800 0.219 0.000 2.096 63 Q HA -0.252 3.968 4.340 -0.200 0.000 0.204 63 Q C 2.284 178.444 176.000 0.266 0.000 0.982 63 Q CA 1.269 57.202 55.803 0.217 0.000 0.850 63 Q CB -0.197 28.668 28.738 0.212 0.000 0.901 63 Q HN 0.559 nan 8.270 nan 0.000 0.422 64 Q N 0.532 120.455 119.800 0.206 0.000 2.061 64 Q HA -0.135 4.086 4.340 -0.200 0.000 0.204 64 Q C 2.281 178.372 176.000 0.151 0.000 0.984 64 Q CA 1.155 57.065 55.803 0.177 0.000 0.846 64 Q CB -0.334 28.435 28.738 0.052 0.000 0.902 64 Q HN 0.440 nan 8.270 nan 0.000 0.421 65 L N 0.267 121.538 121.223 0.080 0.000 2.083 65 L HA -0.172 4.048 4.340 -0.200 0.000 0.209 65 L C 2.437 179.283 176.870 -0.040 0.000 1.083 65 L CA 0.733 55.563 54.840 -0.016 0.000 0.752 65 L CB -0.445 41.568 42.059 -0.076 0.000 0.899 65 L HN 0.169 nan 8.230 nan 0.000 0.433 66 L N -1.667 119.603 121.223 0.078 0.000 2.141 66 L HA -0.182 4.038 4.340 -0.200 0.000 0.209 66 L C 2.455 179.306 176.870 -0.031 0.000 1.094 66 L CA 1.145 56.001 54.840 0.025 0.000 0.763 66 L CB -0.431 41.664 42.059 0.059 0.000 0.908 66 L HN 0.127 nan 8.230 nan 0.000 0.437 67 F N 0.611 120.571 119.950 0.016 0.000 2.134 67 F HA -0.250 4.163 4.527 -0.190 0.000 0.299 67 F C 2.333 178.132 175.800 -0.001 0.000 1.097 67 F CA 1.370 59.380 58.000 0.016 0.000 1.264 67 F CB -0.217 38.795 39.000 0.021 0.000 1.001 67 F HN 0.145 nan 8.300 nan 0.000 0.479 68 D N -0.529 119.963 120.400 0.154 0.000 2.117 68 D HA -0.165 4.355 4.640 -0.200 0.000 0.197 68 D C 2.363 178.652 176.300 -0.018 0.000 0.987 68 D CA 1.288 55.341 54.000 0.087 0.000 0.829 68 D CB -0.798 40.078 40.800 0.125 0.000 0.961 68 D HN 0.263 nan 8.370 nan 0.000 0.460 69 C N 0.711 119.851 119.300 -0.267 0.000 2.446 69 C HA -0.013 4.327 4.460 -0.200 0.000 0.277 69 C C 2.816 177.742 174.990 -0.107 0.000 1.275 69 C CA 0.925 59.728 59.018 -0.359 0.000 1.727 69 C CB -1.187 26.295 27.740 -0.430 0.000 2.010 69 C HN 0.447 nan 8.230 nan 0.000 0.486 70 G N -0.529 108.248 108.800 -0.039 0.000 2.440 70 G HA2 -0.305 3.535 3.960 -0.200 0.000 0.218 70 G HA3 -0.305 3.535 3.960 -0.200 0.000 0.218 70 G C 1.197 176.078 174.900 -0.032 0.000 1.154 70 G CA 1.516 46.615 45.100 -0.001 0.000 0.767 70 G HN 0.763 nan 8.290 nan 0.000 0.552 71 H N 0.846 119.891 119.070 -0.041 0.000 2.289 71 H HA -0.107 4.329 4.556 -0.201 0.000 0.296 71 H C 2.050 177.372 175.328 -0.010 0.000 1.091 71 H CA 2.242 58.269 56.048 -0.035 0.000 1.274 71 H CB -0.111 29.672 29.762 0.036 0.000 1.364 71 H HN 0.257 nan 8.280 nan 0.000 0.490 72 D N -0.008 120.479 120.400 0.145 0.000 2.178 72 D HA -0.098 4.422 4.640 -0.200 0.000 0.202 72 D C 2.343 178.649 176.300 0.010 0.000 0.974 72 D CA 0.946 55.027 54.000 0.135 0.000 0.841 72 D CB -0.180 40.652 40.800 0.054 0.000 0.953 72 D HN 0.426 nan 8.370 nan 0.000 0.478 73 L N 0.291 121.499 121.223 -0.026 0.000 2.141 73 L HA -0.077 4.143 4.340 -0.200 0.000 0.209 73 L C 2.173 179.083 176.870 0.067 0.000 1.094 73 L CA 0.963 55.829 54.840 0.043 0.000 0.763 73 L CB -0.305 41.817 42.059 0.106 0.000 0.908 73 L HN -0.018 nan 8.230 nan 0.000 0.437 74 A N -1.329 121.392 122.820 -0.165 0.000 2.235 74 A HA 0.039 4.239 4.320 -0.200 0.000 0.208 74 A C 0.880 178.353 177.584 -0.186 0.000 1.172 74 A CA 0.495 52.324 52.037 -0.346 0.000 0.786 74 A CB -0.370 18.113 19.000 -0.861 0.000 0.804 74 A HN 0.259 nan 8.150 nan 0.000 0.479 75 T N 2.590 117.091 114.554 -0.089 0.000 2.756 75 T HA 0.461 4.691 4.350 -0.200 0.000 0.290 75 T C -2.868 171.902 174.700 0.116 0.000 0.985 75 T CA -1.164 60.914 62.100 -0.035 0.000 0.955 75 T CB 1.470 70.324 68.868 -0.025 0.000 0.930 75 T HN 0.014 nan 8.240 nan 0.000 0.451 76 P HA 0.184 nan 4.420 nan 0.000 0.268 76 P C 0.468 177.769 177.300 0.002 0.000 1.205 76 P CA -0.214 62.925 63.100 0.064 0.000 0.771 76 P CB 0.521 32.240 31.700 0.032 0.000 0.858 77 A N 3.135 125.981 122.820 0.045 0.000 2.019 77 A HA -0.164 4.036 4.320 -0.200 0.000 0.219 77 A C 1.269 178.774 177.584 -0.132 0.000 1.164 77 A CA 1.819 53.802 52.037 -0.090 0.000 0.644 77 A CB -0.935 18.126 19.000 0.103 0.000 0.805 77 A HN 0.633 nan 8.150 nan 0.000 0.449 78 D N -0.839 119.529 120.400 -0.053 0.000 2.368 78 D HA 0.059 4.580 4.640 -0.200 0.000 0.218 78 D C -0.185 176.093 176.300 -0.037 0.000 1.112 78 D CA -0.384 53.590 54.000 -0.043 0.000 0.834 78 D CB -0.398 40.395 40.800 -0.011 0.000 0.953 78 D HN 0.169 nan 8.370 nan 0.000 0.505 79 D N 0.718 121.092 120.400 -0.042 0.000 2.382 79 D HA 0.157 4.677 4.640 -0.200 0.000 0.259 79 D C 1.289 177.573 176.300 -0.028 0.000 1.224 79 D CA 0.446 54.444 54.000 -0.003 0.000 0.894 79 D CB 1.027 41.853 40.800 0.044 0.000 1.127 79 D HN 0.328 nan 8.370 nan 0.000 0.487 80 E N 3.366 123.551 120.200 -0.024 0.000 2.216 80 E HA -0.103 4.128 4.350 -0.200 0.000 0.192 80 E C 2.043 178.595 176.600 -0.080 0.000 0.988 80 E CA 1.527 57.898 56.400 -0.048 0.000 0.834 80 E CB -0.624 nan 29.700 nan 0.000 0.772 80 E HN 0.593 nan 8.360 nan 0.000 0.479 81 R N 0.179 120.617 120.500 -0.102 0.000 2.300 81 R HA 0.319 4.539 4.340 -0.200 0.000 0.199 81 R C 0.244 176.215 176.300 -0.549 0.000 0.920 81 R CA 0.894 56.821 56.100 -0.289 0.000 1.046 81 R CB -0.508 29.597 30.300 -0.324 0.000 0.984 81 R HN 0.685 nan 8.270 nan 0.000 0.493 82 H N -1.223 117.829 119.070 -0.029 0.000 2.894 82 H HA 0.554 4.991 4.556 -0.198 0.000 0.367 82 H C -0.692 174.612 175.328 -0.039 0.000 1.144 82 H CA -0.131 55.916 56.048 -0.003 0.000 1.180 82 H CB 2.329 32.091 29.762 0.001 0.000 1.758 82 H HN 0.309 nan 8.280 nan 0.000 0.541 83 S N 1.252 117.032 115.700 0.134 0.000 2.634 83 S HA 0.598 4.948 4.470 -0.200 0.000 0.296 83 S C -0.945 173.780 174.600 0.208 0.000 1.104 83 S CA -0.973 57.237 58.200 0.018 0.000 0.920 83 S CB 1.220 64.421 63.200 0.002 0.000 1.111 83 S HN 0.255 nan 8.310 nan 0.000 0.493 84 F N 1.250 121.291 119.950 0.152 0.000 2.529 84 F HA 0.534 4.942 4.527 -0.198 0.000 0.365 84 F C 1.539 177.419 175.800 0.134 0.000 1.102 84 F CA -0.085 58.020 58.000 0.175 0.000 1.271 84 F CB 0.368 39.446 39.000 0.130 0.000 1.120 84 F HN 1.010 nan 8.300 nan 0.000 0.579 85 K N 3.396 124.002 120.400 0.344 0.000 2.412 85 K HA 0.164 4.365 4.320 -0.200 0.000 0.202 85 K C -0.023 176.646 176.600 0.116 0.000 1.102 85 K CA -0.112 56.258 56.287 0.139 0.000 1.027 85 K CB -0.480 32.011 32.500 -0.015 0.000 0.931 85 K HN 0.452 nan 8.250 nan 0.000 0.557 86 F N 2.824 122.788 119.950 0.023 0.000 2.438 86 F HA 0.410 4.820 4.527 -0.194 0.000 0.356 86 F C -0.042 175.730 175.800 -0.047 0.000 1.099 86 F CA -0.673 57.294 58.000 -0.054 0.000 1.185 86 F CB 1.041 39.991 39.000 -0.084 0.000 1.115 86 F HN -0.060 nan 8.300 nan 0.000 0.526 87 K N 5.725 125.643 120.400 -0.803 0.000 2.358 87 K HA 0.150 4.350 4.320 -0.200 0.000 0.260 87 K C 0.384 176.427 176.600 -0.928 0.000 0.956 87 K CA -0.654 55.266 56.287 -0.613 0.000 0.834 87 K CB 1.925 34.223 32.500 -0.337 0.000 1.102 87 K HN 0.658 nan 8.250 nan 0.000 0.431 88 Q N 0.229 119.713 119.800 -0.527 0.000 2.230 88 Q HA -0.143 4.077 4.340 -0.200 0.000 0.202 88 Q C 1.747 177.667 176.000 -0.133 0.000 0.963 88 Q CA 1.272 56.908 55.803 -0.279 0.000 0.866 88 Q CB -0.145 28.656 28.738 0.104 0.000 0.931 88 Q HN 0.512 nan 8.270 nan 0.000 0.452 89 E N 0.736 120.862 120.200 -0.124 0.000 2.038 89 E HA -0.287 3.944 4.350 -0.200 0.000 0.195 89 E C 2.236 178.826 176.600 -0.017 0.000 1.000 89 E CA 2.092 58.468 56.400 -0.039 0.000 0.803 89 E CB -0.530 29.145 29.700 -0.042 0.000 0.750 89 E HN 0.814 nan 8.360 nan 0.000 0.448 90 Q N -0.933 118.828 119.800 -0.066 0.000 2.046 90 Q HA 0.061 4.281 4.340 -0.200 0.000 0.200 90 Q C 0.034 176.061 176.000 0.046 0.000 0.975 90 Q CA 1.414 57.201 55.803 -0.027 0.000 0.836 90 Q CB -2.321 26.367 28.738 -0.082 0.000 0.896 90 Q HN 0.615 nan 8.270 nan 0.000 0.428 91 P HA -0.067 nan 4.420 nan 0.000 0.216 91 P C 1.413 178.994 177.300 0.469 0.000 1.150 91 P CA 2.006 65.221 63.100 0.192 0.000 0.837 91 P CB -0.410 31.291 31.700 0.002 0.000 0.786 92 T N -0.596 114.180 114.554 0.371 0.000 2.857 92 T HA -0.078 4.152 4.350 -0.200 0.000 0.266 92 T C 1.777 176.595 174.700 0.197 0.000 1.048 92 T CA 1.518 63.819 62.100 0.334 0.000 1.139 92 T CB -0.944 68.089 68.868 0.274 0.000 0.874 92 T HN 0.031 nan 8.240 nan 0.000 0.455 93 V N -1.206 118.804 119.914 0.161 0.000 2.548 93 V HA -0.035 3.965 4.120 -0.200 0.000 0.249 93 V C 2.084 178.264 176.094 0.143 0.000 1.055 93 V CA 0.869 63.234 62.300 0.109 0.000 1.065 93 V CB -1.171 30.696 31.823 0.073 0.000 0.681 93 V HN 0.608 nan 8.190 nan 0.000 0.462 94 W N 1.028 122.327 121.300 -0.002 0.000 2.338 94 W HA -0.108 4.430 4.660 -0.203 0.000 0.304 94 W C 2.062 178.551 176.519 -0.050 0.000 1.212 94 W CA 2.248 59.578 57.345 -0.024 0.000 1.264 94 W CB -0.284 29.170 29.460 -0.009 0.000 1.142 94 W HN 0.218 nan 8.180 nan 0.000 0.512 95 L N 0.293 121.519 121.223 0.005 0.000 2.017 95 L HA -0.215 4.005 4.340 -0.200 0.000 0.208 95 L C 2.443 179.197 176.870 -0.193 0.000 1.073 95 L CA 1.931 56.623 54.840 -0.246 0.000 0.745 95 L CB -0.992 41.001 42.059 -0.110 0.000 0.894 95 L HN 0.024 nan 8.230 nan 0.000 0.432 96 E N -0.328 119.819 120.200 -0.088 0.000 2.110 96 E HA -0.195 4.035 4.350 -0.200 0.000 0.193 96 E C 2.173 178.682 176.600 -0.151 0.000 0.988 96 E CA 1.443 57.789 56.400 -0.090 0.000 0.804 96 E CB 0.020 29.699 29.700 -0.035 0.000 0.745 96 E HN 0.359 nan 8.360 nan 0.000 0.458 97 E N 0.730 120.829 120.200 -0.169 0.000 2.077 97 E HA -0.171 4.059 4.350 -0.200 0.000 0.193 97 E C 1.868 178.253 176.600 -0.359 0.000 0.989 97 E CA 1.109 57.384 56.400 -0.208 0.000 0.800 97 E CB -0.181 29.424 29.700 -0.159 0.000 0.746 97 E HN 0.323 nan 8.360 nan 0.000 0.452 98 K N -0.159 119.933 120.400 -0.513 0.000 2.026 98 K HA -0.037 4.163 4.320 -0.200 0.000 0.208 98 K C 2.319 178.441 176.600 -0.797 0.000 1.048 98 K CA 1.522 57.311 56.287 -0.830 0.000 0.929 98 K CB -0.366 31.662 32.500 -0.787 0.000 0.713 98 K HN 0.237 nan 8.250 nan 0.000 0.439 99 I N 1.626 121.955 120.570 -0.402 0.000 2.163 99 I HA -0.311 3.739 4.170 -0.200 0.000 0.243 99 I C 1.767 177.746 176.117 -0.230 0.000 1.085 99 I CA 1.290 62.438 61.300 -0.254 0.000 1.347 99 I CB -0.336 37.590 38.000 -0.123 0.000 1.044 99 I HN 0.148 nan 8.210 nan 0.000 0.408 100 D N 0.517 120.788 120.400 -0.215 0.000 2.104 100 D HA -0.228 4.293 4.640 -0.200 0.000 0.194 100 D C 1.888 178.074 176.300 -0.190 0.000 0.994 100 D CA 1.306 55.208 54.000 -0.164 0.000 0.830 100 D CB -0.668 40.051 40.800 -0.135 0.000 0.959 100 D HN 0.383 nan 8.370 nan 0.000 0.452 101 N N -0.332 118.200 118.700 -0.281 0.000 2.084 101 N HA -0.179 4.441 4.740 -0.200 0.000 0.190 101 N C 1.655 177.049 175.510 -0.193 0.000 1.030 101 N CA 0.907 53.804 53.050 -0.254 0.000 0.849 101 N CB -0.057 38.233 38.487 -0.328 0.000 1.012 101 N HN 0.121 nan 8.380 nan 0.000 0.423 102 Y N 1.346 121.422 120.300 -0.373 0.000 2.314 102 Y HA 0.001 4.430 4.550 -0.201 0.000 0.293 102 Y C 2.722 178.451 175.900 -0.284 0.000 1.129 102 Y CA 0.773 58.601 58.100 -0.454 0.000 1.201 102 Y CB -1.104 37.068 38.460 -0.480 0.000 0.999 102 Y HN 0.075 nan 8.280 nan 0.000 0.541 103 T N -0.288 114.227 114.554 -0.066 0.000 2.821 103 T HA -0.217 4.013 4.350 -0.200 0.000 0.267 103 T C 2.354 177.007 174.700 -0.078 0.000 1.046 103 T CA 1.820 63.878 62.100 -0.070 0.000 1.139 103 T CB -0.419 68.408 68.868 -0.068 0.000 0.871 103 T HN 0.528 nan 8.240 nan 0.000 0.454 104 Q N 1.010 120.757 119.800 -0.088 0.000 2.079 104 Q HA -0.051 4.169 4.340 -0.200 0.000 0.200 104 Q C 2.675 178.621 176.000 -0.089 0.000 0.974 104 Q CA 1.839 57.596 55.803 -0.075 0.000 0.840 104 Q CB -1.322 27.372 28.738 -0.072 0.000 0.898 104 Q HN 0.680 nan 8.270 nan 0.000 0.430 105 V N -1.296 118.530 119.914 -0.147 0.000 2.951 105 V HA 0.164 4.164 4.120 -0.200 0.000 0.255 105 V C 1.548 177.459 176.094 -0.305 0.000 1.088 105 V CA 0.584 62.749 62.300 -0.225 0.000 1.109 105 V CB -0.796 30.825 31.823 -0.336 0.000 0.724 105 V HN 0.721 nan 8.190 nan 0.000 0.471 106 V N -2.358 117.412 119.914 -0.240 0.000 3.036 106 V HA 0.587 4.587 4.120 -0.200 0.000 0.308 106 V C -2.294 173.797 176.094 -0.006 0.000 1.070 106 V CA -2.300 59.922 62.300 -0.131 0.000 1.056 106 V CB -0.046 31.731 31.823 -0.077 0.000 1.084 106 V HN 0.260 nan 8.190 nan 0.000 0.471 107 P HA 0.320 nan 4.420 nan 0.000 0.267 107 P C -0.217 177.109 177.300 0.044 0.000 1.205 107 P CA 0.327 63.464 63.100 0.062 0.000 0.765 107 P CB 0.309 32.058 31.700 0.081 0.000 0.828 108 A N 3.479 126.322 122.820 0.038 0.000 2.477 108 A HA 0.420 4.620 4.320 -0.200 0.000 0.246 108 A C 0.309 177.935 177.584 0.070 0.000 1.078 108 A CA -0.086 51.975 52.037 0.040 0.000 0.770 108 A CB -0.235 18.786 19.000 0.035 0.000 1.011 108 A HN 0.486 nan 8.150 nan 0.000 0.494 109 V N -1.239 118.735 119.914 0.099 0.000 2.769 109 V HA 0.898 4.899 4.120 -0.200 0.000 0.312 109 V C 0.578 176.808 176.094 0.227 0.000 1.061 109 V CA -0.141 62.261 62.300 0.169 0.000 0.931 109 V CB 0.976 32.940 31.823 0.235 0.000 1.010 109 V HN 1.128 nan 8.190 nan 0.000 0.433 110 K N 2.145 122.659 120.400 0.189 0.000 2.323 110 K HA 0.369 4.569 4.320 -0.200 0.000 0.197 110 K C 0.918 177.548 176.600 0.051 0.000 1.043 110 K CA 0.766 57.153 56.287 0.166 0.000 0.997 110 K CB -0.149 32.380 32.500 0.049 0.000 0.807 110 K HN 0.806 nan 8.250 nan 0.000 0.497 111 K N -0.699 119.749 120.400 0.080 0.000 2.123 111 K HA 0.554 4.755 4.320 -0.200 0.000 0.248 111 K C -0.800 175.857 176.600 0.094 0.000 0.969 111 K CA -1.004 55.249 56.287 -0.058 0.000 0.882 111 K CB 1.267 33.786 32.500 0.030 0.000 1.080 111 K HN 0.191 nan 8.250 nan 0.000 0.441 112 F N 2.126 122.105 119.950 0.047 0.000 2.595 112 F HA 0.005 4.416 4.527 -0.194 0.000 0.359 112 F C 1.055 177.034 175.800 0.299 0.000 1.147 112 F CA -0.417 57.700 58.000 0.194 0.000 1.341 112 F CB 0.237 39.316 39.000 0.132 0.000 1.104 112 F HN 0.328 nan 8.300 nan 0.000 0.603 113 I N 1.217 122.134 120.570 0.578 0.000 2.607 113 I HA 0.449 4.499 4.170 -0.200 0.000 0.305 113 I C -0.775 175.467 176.117 0.209 0.000 0.995 113 I CA -1.037 60.478 61.300 0.359 0.000 1.148 113 I CB 1.398 39.594 38.000 0.327 0.000 1.323 113 I HN 0.336 nan 8.210 nan 0.000 0.461 114 L N 4.909 126.204 121.223 0.120 0.000 2.455 114 L HA 0.258 4.478 4.340 -0.200 0.000 0.272 114 L C -1.959 174.838 176.870 -0.122 0.000 1.174 114 L CA -1.462 53.381 54.840 0.004 0.000 0.869 114 L CB -0.099 41.968 42.059 0.015 0.000 1.130 114 L HN 0.458 nan 8.230 nan 0.000 0.474 115 P HA 0.254 nan 4.420 nan 0.000 0.277 115 P C -0.072 177.046 177.300 -0.303 0.000 1.354 115 P CA 0.205 62.880 63.100 -0.709 0.000 0.891 115 P CB 1.070 32.412 31.700 -0.596 0.000 1.058 116 G N 1.023 109.755 108.800 -0.113 0.000 2.335 116 G HA2 0.575 4.415 3.960 -0.200 0.000 0.291 116 G HA3 0.575 4.415 3.960 -0.200 0.000 0.291 116 G C -0.431 174.514 174.900 0.076 0.000 1.261 116 G CA 0.414 45.534 45.100 0.033 0.000 0.871 116 G HN 0.677 nan 8.290 nan 0.000 0.491 117 G N -1.476 107.353 108.800 0.048 0.000 2.436 117 G HA2 0.447 4.287 3.960 -0.200 0.000 0.205 117 G HA3 0.447 4.287 3.960 -0.200 0.000 0.205 117 G C 0.723 175.635 174.900 0.019 0.000 1.188 117 G CA 0.789 45.908 45.100 0.031 0.000 1.267 117 G HN 2.436 nan 8.290 nan 0.000 0.536 118 T N -0.810 113.746 114.554 0.004 0.000 2.748 118 T HA 0.403 4.633 4.350 -0.200 0.000 0.304 118 T C 1.384 176.095 174.700 0.018 0.000 1.041 118 T CA 1.199 63.291 62.100 -0.013 0.000 1.033 118 T CB 1.458 70.296 68.868 -0.049 0.000 0.995 118 T HN 0.845 nan 8.240 nan 0.000 0.536 119 Q N -0.426 119.380 119.800 0.012 0.000 2.084 119 Q HA -0.098 4.123 4.340 -0.200 0.000 0.202 119 Q C 2.030 178.061 176.000 0.052 0.000 0.978 119 Q CA 1.285 57.114 55.803 0.043 0.000 0.844 119 Q CB -0.256 28.498 28.738 0.026 0.000 0.898 119 Q HN 0.728 nan 8.270 nan 0.000 0.426 120 L N 0.325 121.555 121.223 0.011 0.000 2.027 120 L HA -0.057 4.163 4.340 -0.200 0.000 0.206 120 L C 2.198 179.088 176.870 0.032 0.000 1.074 120 L CA 2.071 56.916 54.840 0.009 0.000 0.745 120 L CB -0.739 41.305 42.059 -0.025 0.000 0.898 120 L HN 0.225 nan 8.230 nan 0.000 0.433 121 A N -1.361 121.468 122.820 0.016 0.000 1.908 121 A HA -0.206 3.994 4.320 -0.200 0.000 0.218 121 A C 2.381 180.028 177.584 0.105 0.000 1.181 121 A CA 2.099 54.145 52.037 0.015 0.000 0.627 121 A CB -0.970 18.040 19.000 0.017 0.000 0.818 121 A HN 0.538 nan 8.150 nan 0.000 0.445 122 S N -0.136 115.655 115.700 0.151 0.000 2.368 122 S HA -0.025 4.325 4.470 -0.200 0.000 0.225 122 S C 2.299 177.041 174.600 0.237 0.000 1.030 122 S CA 1.137 59.461 58.200 0.207 0.000 0.999 122 S CB -0.476 62.811 63.200 0.145 0.000 0.844 122 S HN 0.811 nan 8.310 nan 0.000 0.459 123 A N 1.292 124.268 122.820 0.259 0.000 1.933 123 A HA 0.006 4.206 4.320 -0.200 0.000 0.218 123 A C 2.086 179.890 177.584 0.368 0.000 1.175 123 A CA 1.085 53.391 52.037 0.448 0.000 0.628 123 A CB -0.663 18.545 19.000 0.346 0.000 0.814 123 A HN 0.453 nan 8.150 nan 0.000 0.444 124 L N -1.470 119.845 121.223 0.154 0.000 2.141 124 L HA -0.150 4.070 4.340 -0.200 0.000 0.209 124 L C 2.582 179.429 176.870 -0.040 0.000 1.094 124 L CA 1.014 55.876 54.840 0.035 0.000 0.763 124 L CB -0.601 41.461 42.059 0.004 0.000 0.908 124 L HN 0.454 nan 8.230 nan 0.000 0.437 125 H N -0.855 118.257 119.070 0.070 0.000 2.389 125 H HA -0.097 4.335 4.556 -0.207 0.000 0.299 125 H C 2.403 177.714 175.328 -0.028 0.000 1.081 125 H CA 1.570 57.649 56.048 0.052 0.000 1.345 125 H CB -0.013 29.779 29.762 0.050 0.000 1.393 125 H HN 0.148 nan 8.280 nan 0.000 0.520 126 V N 1.224 121.169 119.914 0.050 0.000 2.343 126 V HA -0.262 3.738 4.120 -0.200 0.000 0.247 126 V C 2.855 178.740 176.094 -0.348 0.000 1.051 126 V CA 1.564 63.712 62.300 -0.253 0.000 1.036 126 V CB -1.044 30.455 31.823 -0.541 0.000 0.654 126 V HN 0.453 nan 8.190 nan 0.000 0.451 127 A N 0.089 122.796 122.820 -0.188 0.000 1.908 127 A HA -0.293 3.907 4.320 -0.200 0.000 0.218 127 A C 2.407 179.773 177.584 -0.363 0.000 1.181 127 A CA 2.222 54.036 52.037 -0.371 0.000 0.627 127 A CB -0.637 17.821 19.000 -0.903 0.000 0.818 127 A HN 0.512 nan 8.150 nan 0.000 0.445 128 R N -0.323 120.089 120.500 -0.146 0.000 2.094 128 R HA -0.190 4.030 4.340 -0.200 0.000 0.239 128 R C 2.341 178.696 176.300 0.092 0.000 1.137 128 R CA 2.603 58.798 56.100 0.158 0.000 0.943 128 R CB -0.672 29.780 30.300 0.254 0.000 0.850 128 R HN 0.665 nan 8.270 nan 0.000 0.433 129 T N -1.626 112.932 114.554 0.008 0.000 2.942 129 T HA 0.010 4.241 4.350 -0.200 0.000 0.265 129 T C 2.028 176.689 174.700 -0.065 0.000 1.062 129 T CA 1.014 63.098 62.100 -0.027 0.000 1.139 129 T CB -0.232 68.599 68.868 -0.062 0.000 0.883 129 T HN 0.254 nan 8.240 nan 0.000 0.468 130 I N 1.637 122.134 120.570 -0.122 0.000 2.315 130 I HA -0.117 3.933 4.170 -0.200 0.000 0.248 130 I C 2.811 178.922 176.117 -0.010 0.000 1.117 130 I CA 1.169 62.408 61.300 -0.102 0.000 1.404 130 I CB -0.767 37.135 38.000 -0.163 0.000 1.071 130 I HN 0.269 nan 8.210 nan 0.000 0.419 131 T N 0.691 115.274 114.554 0.047 0.000 2.720 131 T HA -0.186 4.044 4.350 -0.200 0.000 0.268 131 T C 2.020 176.766 174.700 0.078 0.000 1.037 131 T CA 1.422 63.596 62.100 0.123 0.000 1.144 131 T CB -0.239 68.791 68.868 0.269 0.000 0.864 131 T HN 0.325 nan 8.240 nan 0.000 0.444 132 R N 0.421 120.957 120.500 0.060 0.000 2.092 132 R HA 0.053 4.273 4.340 -0.200 0.000 0.231 132 R C 2.659 178.966 176.300 0.012 0.000 1.119 132 R CA 1.058 57.179 56.100 0.036 0.000 0.970 132 R CB -0.193 30.126 30.300 0.032 0.000 0.864 132 R HN 0.292 nan 8.270 nan 0.000 0.440 133 R N 0.868 121.365 120.500 -0.005 0.000 2.073 133 R HA -0.106 4.114 4.340 -0.200 0.000 0.234 133 R C 2.160 178.456 176.300 -0.007 0.000 1.134 133 R CA 1.596 57.684 56.100 -0.019 0.000 0.952 133 R CB -0.274 30.001 30.300 -0.041 0.000 0.850 133 R HN 0.221 nan 8.270 nan 0.000 0.433 134 A N 0.868 123.692 122.820 0.006 0.000 1.902 134 A HA -0.230 3.971 4.320 -0.200 0.000 0.217 134 A C 2.060 179.656 177.584 0.020 0.000 1.181 134 A CA 1.715 53.761 52.037 0.015 0.000 0.623 134 A CB -0.667 18.354 19.000 0.035 0.000 0.818 134 A HN 0.632 nan 8.150 nan 0.000 0.443 135 E N -0.198 120.018 120.200 0.027 0.000 2.085 135 E HA -0.240 3.990 4.350 -0.200 0.000 0.194 135 E C 2.254 178.864 176.600 0.017 0.000 0.994 135 E CA 1.219 57.635 56.400 0.027 0.000 0.801 135 E CB -0.119 29.600 29.700 0.032 0.000 0.743 135 E HN 0.615 nan 8.360 nan 0.000 0.453 136 R N 0.008 120.513 120.500 0.008 0.000 2.091 136 R HA -0.197 4.023 4.340 -0.200 0.000 0.238 136 R C 2.505 178.805 176.300 0.000 0.000 1.136 136 R CA 1.681 57.782 56.100 0.002 0.000 0.959 136 R CB -0.341 29.954 30.300 -0.007 0.000 0.856 136 R HN 0.155 nan 8.270 nan 0.000 0.437 137 Q N 1.109 120.908 119.800 -0.003 0.000 2.172 137 Q HA -0.034 4.186 4.340 -0.200 0.000 0.200 137 Q C 1.845 177.847 176.000 0.003 0.000 0.964 137 Q CA 1.271 57.070 55.803 -0.007 0.000 0.855 137 Q CB -0.083 28.644 28.738 -0.018 0.000 0.918 137 Q HN 0.348 nan 8.270 nan 0.000 0.444 138 I N -0.818 119.759 120.570 0.012 0.000 2.226 138 I HA -0.258 3.792 4.170 -0.200 0.000 0.245 138 I C 1.924 178.052 176.117 0.020 0.000 1.100 138 I CA 0.839 62.151 61.300 0.020 0.000 1.374 138 I CB -0.221 37.793 38.000 0.024 0.000 1.057 138 I HN 0.054 nan 8.210 nan 0.000 0.413 139 V N 0.371 120.296 119.914 0.017 0.000 2.427 139 V HA -0.300 3.700 4.120 -0.200 0.000 0.248 139 V C 2.461 178.565 176.094 0.015 0.000 1.051 139 V CA 1.866 64.177 62.300 0.018 0.000 1.048 139 V CB -0.698 31.134 31.823 0.016 0.000 0.666 139 V HN 0.520 nan 8.190 nan 0.000 0.456 140 Q N -0.354 119.452 119.800 0.010 0.000 2.061 140 Q HA -0.278 3.943 4.340 -0.200 0.000 0.204 140 Q C 2.286 178.295 176.000 0.015 0.000 0.984 140 Q CA 2.328 58.136 55.803 0.008 0.000 0.846 140 Q CB -0.212 28.526 28.738 -0.001 0.000 0.902 140 Q HN 0.559 nan 8.270 nan 0.000 0.421 141 L N 0.545 121.779 121.223 0.019 0.000 1.994 141 L HA -0.182 4.038 4.340 -0.200 0.000 0.208 141 L C 2.469 179.361 176.870 0.037 0.000 1.071 141 L CA 2.139 56.997 54.840 0.030 0.000 0.745 141 L CB -0.665 41.417 42.059 0.038 0.000 0.892 141 L HN 0.399 nan 8.230 nan 0.000 0.431 142 M N -0.774 118.847 119.600 0.035 0.000 2.143 142 M HA -0.303 4.058 4.480 -0.200 0.000 0.258 142 M C 2.266 178.588 176.300 0.036 0.000 1.071 142 M CA 1.831 57.154 55.300 0.038 0.000 1.088 142 M CB -0.179 32.441 32.600 0.033 0.000 1.360 142 M HN 0.268 nan 8.290 nan 0.000 0.404 143 R N -0.305 120.213 120.500 0.029 0.000 2.285 143 R HA -0.103 4.118 4.340 -0.200 0.000 0.213 143 R C 1.364 177.681 176.300 0.028 0.000 1.068 143 R CA 1.172 57.288 56.100 0.025 0.000 1.004 143 R CB -0.048 30.263 30.300 0.019 0.000 0.873 143 R HN 0.600 nan 8.270 nan 0.000 0.467 144 E N -0.722 119.497 120.200 0.032 0.000 2.399 144 E HA 0.079 4.309 4.350 -0.200 0.000 0.205 144 E C -0.117 176.508 176.600 0.042 0.000 0.906 144 E CA 0.258 56.678 56.400 0.034 0.000 0.998 144 E CB 0.788 30.507 29.700 0.032 0.000 1.002 144 E HN 0.096 nan 8.360 nan 0.000 0.501 145 E N 0.870 121.101 120.200 0.052 0.000 2.383 145 E HA 0.243 4.473 4.350 -0.200 0.000 0.275 145 E C -1.047 175.601 176.600 0.079 0.000 0.918 145 E CA -0.474 55.965 56.400 0.065 0.000 0.764 145 E CB 1.592 31.337 29.700 0.074 0.000 1.252 145 E HN 0.009 nan 8.360 nan 0.000 0.449 146 Q N 1.379 121.237 119.800 0.097 0.000 2.297 146 Q HA 0.377 4.597 4.340 -0.200 0.000 0.267 146 Q C 0.312 176.421 176.000 0.182 0.000 1.006 146 Q CA 0.114 55.993 55.803 0.126 0.000 0.896 146 Q CB 0.460 29.277 28.738 0.132 0.000 1.186 146 Q HN 0.421 nan 8.270 nan 0.000 0.392 147 I N -1.298 119.357 120.570 0.141 0.000 3.067 147 I HA 0.495 4.546 4.170 -0.200 0.000 0.312 147 I C -0.401 175.675 176.117 -0.068 0.000 1.073 147 I CA -1.390 59.953 61.300 0.071 0.000 1.016 147 I CB 1.712 39.714 38.000 0.005 0.000 1.227 147 I HN 0.311 nan 8.210 nan 0.000 0.456 148 N N 2.917 121.290 118.700 -0.544 0.000 2.402 148 N HA 0.068 4.688 4.740 -0.200 0.000 0.259 148 N C 0.621 176.016 175.510 -0.191 0.000 1.167 148 N CA 0.113 52.788 53.050 -0.625 0.000 0.949 148 N CB 0.624 38.437 38.487 -1.124 0.000 1.212 148 N HN 0.593 nan 8.380 nan 0.000 0.493 149 Q N 1.734 121.504 119.800 -0.049 0.000 2.291 149 Q HA -0.136 4.085 4.340 -0.200 0.000 0.206 149 Q C 0.290 176.327 176.000 0.061 0.000 0.976 149 Q CA 1.063 56.876 55.803 0.017 0.000 0.875 149 Q CB 0.107 28.870 28.738 0.041 0.000 0.927 149 Q HN 0.634 nan 8.270 nan 0.000 0.450 150 D N -0.075 120.373 120.400 0.079 0.000 2.178 150 D HA -0.106 4.414 4.640 -0.200 0.000 0.201 150 D C 1.931 178.429 176.300 0.329 0.000 0.980 150 D CA 0.569 54.680 54.000 0.186 0.000 0.842 150 D CB 0.014 40.913 40.800 0.164 0.000 0.948 150 D HN 0.032 nan 8.370 nan 0.000 0.472 151 V N 0.654 120.684 119.914 0.194 0.000 2.343 151 V HA -0.203 3.797 4.120 -0.200 0.000 0.247 151 V C 2.341 178.508 176.094 0.121 0.000 1.051 151 V CA 1.020 63.358 62.300 0.064 0.000 1.036 151 V CB -0.398 31.368 31.823 -0.094 0.000 0.654 151 V HN 0.189 nan 8.190 nan 0.000 0.451 152 L N 0.004 121.282 121.223 0.091 0.000 2.017 152 L HA -0.139 4.081 4.340 -0.200 0.000 0.208 152 L C 2.163 179.102 176.870 0.113 0.000 1.073 152 L CA 1.866 56.756 54.840 0.083 0.000 0.745 152 L CB -0.548 41.544 42.059 0.055 0.000 0.894 152 L HN 0.219 nan 8.230 nan 0.000 0.432 153 I N -1.326 119.332 120.570 0.148 0.000 2.163 153 I HA -0.350 3.701 4.170 -0.200 0.000 0.243 153 I C 2.359 178.591 176.117 0.193 0.000 1.085 153 I CA 1.853 63.244 61.300 0.152 0.000 1.347 153 I CB -0.464 37.633 38.000 0.161 0.000 1.044 153 I HN 0.320 nan 8.210 nan 0.000 0.408 154 F N 1.375 121.415 119.950 0.149 0.000 2.102 154 F HA -0.223 4.183 4.527 -0.201 0.000 0.298 154 F C 2.325 178.179 175.800 0.089 0.000 1.105 154 F CA 1.592 59.691 58.000 0.164 0.000 1.239 154 F CB -0.119 39.059 39.000 0.296 0.000 0.991 154 F HN -0.100 nan 8.300 nan 0.000 0.474 155 I N 0.663 121.270 120.570 0.063 0.000 2.315 155 I HA -0.271 3.779 4.170 -0.200 0.000 0.248 155 I C 2.141 178.226 176.117 -0.053 0.000 1.117 155 I CA 1.327 62.604 61.300 -0.039 0.000 1.404 155 I CB -1.673 36.366 38.000 0.064 0.000 1.071 155 I HN 0.281 nan 8.210 nan 0.000 0.419 156 N N 1.663 120.359 118.700 -0.007 0.000 2.043 156 N HA -0.255 4.365 4.740 -0.200 0.000 0.193 156 N C 1.977 177.466 175.510 -0.035 0.000 1.037 156 N CA 1.695 54.744 53.050 -0.000 0.000 0.851 156 N CB -0.195 38.306 38.487 0.024 0.000 1.027 156 N HN 0.035 nan 8.380 nan 0.000 0.422 157 R N -0.102 120.354 120.500 -0.072 0.000 2.096 157 R HA -0.007 4.213 4.340 -0.200 0.000 0.235 157 R C 2.057 178.263 176.300 -0.156 0.000 1.127 157 R CA 0.745 56.788 56.100 -0.094 0.000 0.968 157 R CB -0.922 29.330 30.300 -0.080 0.000 0.861 157 R HN 0.369 nan 8.270 nan 0.000 0.440 158 L N 0.321 121.355 121.223 -0.315 0.000 2.079 158 L HA -0.150 4.070 4.340 -0.200 0.000 0.210 158 L C 2.006 178.833 176.870 -0.071 0.000 1.081 158 L CA 2.293 56.925 54.840 -0.346 0.000 0.752 158 L CB -0.693 41.066 42.059 -0.499 0.000 0.896 158 L HN 0.380 nan 8.230 nan 0.000 0.433 159 S N -2.072 113.667 115.700 0.064 0.000 2.406 159 S HA -0.136 4.214 4.470 -0.200 0.000 0.228 159 S C 1.690 176.403 174.600 0.187 0.000 1.020 159 S CA 0.908 59.240 58.200 0.219 0.000 0.965 159 S CB -0.599 62.712 63.200 0.183 0.000 0.798 159 S HN 0.471 nan 8.310 nan 0.000 0.488 160 D N 0.729 121.185 120.400 0.094 0.000 2.117 160 D HA -0.060 4.460 4.640 -0.200 0.000 0.198 160 D C 1.568 177.918 176.300 0.083 0.000 0.982 160 D CA 1.209 55.264 54.000 0.092 0.000 0.828 160 D CB -0.605 40.214 40.800 0.033 0.000 0.967 160 D HN 0.602 nan 8.370 nan 0.000 0.464 161 Y N 0.662 120.904 120.300 -0.097 0.000 2.128 161 Y HA -0.290 4.137 4.550 -0.204 0.000 0.284 161 Y C 1.953 177.810 175.900 -0.071 0.000 1.154 161 Y CA 1.571 59.562 58.100 -0.181 0.000 1.149 161 Y CB -0.547 37.669 38.460 -0.406 0.000 0.976 161 Y HN -0.157 nan 8.280 nan 0.000 0.505 162 F N -0.837 119.094 119.950 -0.032 0.000 2.171 162 F HA -0.148 4.273 4.527 -0.176 0.000 0.300 162 F C 2.239 177.939 175.800 -0.167 0.000 1.090 162 F CA 1.382 59.313 58.000 -0.116 0.000 1.293 162 F CB -1.339 37.719 39.000 0.095 0.000 1.013 162 F HN 0.196 nan 8.300 nan 0.000 0.486 163 F N 0.832 120.785 119.950 0.005 0.000 2.069 163 F HA -0.187 4.217 4.527 -0.205 0.000 0.298 163 F C 2.372 178.096 175.800 -0.127 0.000 1.113 163 F CA 1.558 59.525 58.000 -0.054 0.000 1.214 163 F CB -0.769 38.257 39.000 0.044 0.000 0.978 163 F HN -0.085 nan 8.300 nan 0.000 0.474 164 A N 0.320 123.104 122.820 -0.061 0.000 1.902 164 A HA -0.074 4.127 4.320 -0.200 0.000 0.217 164 A C 2.379 179.852 177.584 -0.186 0.000 1.181 164 A CA 1.875 53.834 52.037 -0.130 0.000 0.623 164 A CB -1.601 17.377 19.000 -0.037 0.000 0.818 164 A HN 0.531 nan 8.150 nan 0.000 0.443 165 A N -0.293 122.345 122.820 -0.303 0.000 1.930 165 A HA 0.214 4.414 4.320 -0.200 0.000 0.217 165 A C 2.465 179.914 177.584 -0.225 0.000 1.175 165 A CA 1.885 53.748 52.037 -0.291 0.000 0.627 165 A CB -0.890 17.830 19.000 -0.467 0.000 0.815 165 A HN 1.008 nan 8.150 nan 0.000 0.443 166 A N 0.024 122.659 122.820 -0.309 0.000 1.902 166 A HA -0.159 4.041 4.320 -0.200 0.000 0.217 166 A C 2.252 179.670 177.584 -0.278 0.000 1.181 166 A CA 1.438 53.257 52.037 -0.364 0.000 0.623 166 A CB -0.465 18.020 19.000 -0.858 0.000 0.818 166 A HN 0.536 nan 8.150 nan 0.000 0.443 167 R N -2.203 118.089 120.500 -0.348 0.000 2.081 167 R HA -0.148 4.072 4.340 -0.200 0.000 0.235 167 R C 2.136 178.390 176.300 -0.076 0.000 1.131 167 R CA 1.624 57.596 56.100 -0.214 0.000 0.960 167 R CB -0.554 29.569 30.300 -0.295 0.000 0.856 167 R HN 0.665 nan 8.270 nan 0.000 0.436 168 Y N 1.517 121.648 120.300 -0.282 0.000 2.224 168 Y HA -0.163 4.266 4.550 -0.202 0.000 0.289 168 Y C 2.274 178.088 175.900 -0.143 0.000 1.146 168 Y CA 0.898 58.818 58.100 -0.299 0.000 1.182 168 Y CB -0.457 37.565 38.460 -0.730 0.000 0.983 168 Y HN 0.045 nan 8.280 nan 0.000 0.524 169 A N 0.422 123.130 122.820 -0.187 0.000 1.908 169 A HA -0.235 3.965 4.320 -0.200 0.000 0.218 169 A C 2.167 179.668 177.584 -0.139 0.000 1.181 169 A CA 1.923 53.844 52.037 -0.193 0.000 0.627 169 A CB -0.798 18.133 19.000 -0.115 0.000 0.818 169 A HN 0.539 nan 8.150 nan 0.000 0.445 170 N N -1.306 117.346 118.700 -0.080 0.000 2.120 170 N HA -0.189 4.432 4.740 -0.200 0.000 0.188 170 N C 1.592 177.079 175.510 -0.039 0.000 1.024 170 N CA 1.777 54.799 53.050 -0.048 0.000 0.852 170 N CB -0.680 37.801 38.487 -0.010 0.000 1.003 170 N HN 0.712 nan 8.380 nan 0.000 0.424 171 Y N 1.475 121.687 120.300 -0.147 0.000 2.165 171 Y HA -0.106 4.324 4.550 -0.201 0.000 0.286 171 Y C 2.067 177.861 175.900 -0.177 0.000 1.155 171 Y CA 1.371 59.394 58.100 -0.129 0.000 1.164 171 Y CB -0.400 38.010 38.460 -0.082 0.000 0.978 171 Y HN -0.004 nan 8.280 nan 0.000 0.513 172 L N 0.171 121.252 121.223 -0.236 0.000 2.275 172 L HA -0.144 4.076 4.340 -0.200 0.000 0.215 172 L C 1.608 178.365 176.870 -0.189 0.000 1.119 172 L CA 1.407 56.064 54.840 -0.304 0.000 0.790 172 L CB -0.307 41.563 42.059 -0.315 0.000 0.919 172 L HN 0.326 nan 8.230 nan 0.000 0.443 173 E N -0.603 119.474 120.200 -0.205 0.000 2.501 173 E HA 0.042 4.272 4.350 -0.200 0.000 0.201 173 E C -0.170 176.307 176.600 -0.204 0.000 1.016 173 E CA -0.141 56.107 56.400 -0.253 0.000 0.920 173 E CB 0.521 30.039 29.700 -0.304 0.000 1.023 173 E HN 0.324 nan 8.360 nan 0.000 0.474 174 Q N 0.764 120.443 119.800 -0.202 0.000 2.468 174 Q HA -0.233 3.987 4.340 -0.200 0.000 0.289 174 Q C -0.234 175.707 176.000 -0.099 0.000 1.299 174 Q CA 0.491 56.200 55.803 -0.157 0.000 0.838 174 Q CB -1.452 27.198 28.738 -0.146 0.000 1.195 174 Q HN 0.141 nan 8.270 nan 0.000 0.456 175 Q N 1.629 121.378 119.800 -0.085 0.000 2.303 175 Q HA 0.357 4.577 4.340 -0.200 0.000 0.257 175 Q C -2.375 173.615 176.000 -0.017 0.000 0.941 175 Q CA -2.078 53.695 55.803 -0.051 0.000 0.931 175 Q CB 1.079 29.785 28.738 -0.053 0.000 1.215 175 Q HN 0.024 nan 8.270 nan 0.000 0.437 176 P HA 0.134 nan 4.420 nan 0.000 0.275 176 P C -0.776 176.543 177.300 0.031 0.000 1.228 176 P CA -0.195 62.917 63.100 0.020 0.000 0.786 176 P CB 0.826 32.538 31.700 0.020 0.000 0.927 177 D N 2.090 122.519 120.400 0.048 0.000 2.362 177 D HA 0.206 4.726 4.640 -0.200 0.000 0.242 177 D C 0.327 176.668 176.300 0.069 0.000 1.132 177 D CA 0.401 54.440 54.000 0.064 0.000 0.907 177 D CB 0.560 41.409 40.800 0.082 0.000 1.195 177 D HN 0.170 nan 8.370 nan 0.000 0.429 178 M N 1.492 121.138 119.600 0.076 0.000 2.404 178 M HA 0.358 4.718 4.480 -0.200 0.000 0.338 178 M C -0.161 176.210 176.300 0.118 0.000 1.150 178 M CA -0.685 54.663 55.300 0.080 0.000 1.016 178 M CB 1.280 33.918 32.600 0.063 0.000 1.672 178 M HN 0.124 nan 8.290 nan 0.000 0.448 179 L N 2.051 123.347 121.223 0.122 0.000 2.357 179 L HA 0.325 4.545 4.340 -0.200 0.000 0.273 179 L C -0.289 176.704 176.870 0.204 0.000 1.080 179 L CA -0.948 53.992 54.840 0.166 0.000 0.803 179 L CB 0.375 42.506 42.059 0.121 0.000 1.174 179 L HN 0.481 nan 8.230 nan 0.000 0.443 180 Y N 2.891 123.261 120.300 0.116 0.000 2.569 180 Y HA 0.009 4.443 4.550 -0.194 0.000 0.332 180 Y C 1.499 177.443 175.900 0.072 0.000 1.120 180 Y CA -0.890 57.266 58.100 0.093 0.000 1.416 180 Y CB 0.477 39.020 38.460 0.138 0.000 1.210 180 Y HN 0.583 nan 8.280 nan 0.000 0.528 181 R N 2.691 123.143 120.500 -0.080 0.000 2.189 181 R HA -0.099 4.121 4.340 -0.200 0.000 0.223 181 R C 0.009 176.065 176.300 -0.407 0.000 1.092 181 R CA 1.933 57.924 56.100 -0.181 0.000 0.989 181 R CB -0.379 29.889 30.300 -0.054 0.000 0.876 181 R HN 0.688 nan 8.270 nan 0.000 0.457 182 N N 0.616 118.756 118.700 -0.932 0.000 2.238 182 N HA 0.038 4.658 4.740 -0.200 0.000 0.222 182 N C -0.715 174.347 175.510 -0.747 0.000 1.133 182 N CA -0.290 52.324 53.050 -0.727 0.000 0.854 182 N CB 1.077 39.301 38.487 -0.438 0.000 1.041 182 N HN 0.055 nan 8.380 nan 0.000 0.510 183 S N 1.199 116.433 115.700 -0.776 0.000 2.562 183 S HA 0.342 4.693 4.470 -0.200 0.000 0.281 183 S C 0.567 175.087 174.600 -0.133 0.000 1.333 183 S CA -0.392 57.693 58.200 -0.191 0.000 1.052 183 S CB 0.304 63.537 63.200 0.056 0.000 0.884 183 S HN 0.375 nan 8.310 nan 0.000 0.506 184 K N 2.839 123.188 120.400 -0.084 0.000 2.117 184 K HA 0.290 4.490 4.320 -0.200 0.000 0.240 184 K C -0.354 176.135 176.600 -0.184 0.000 1.031 184 K CA -0.403 55.816 56.287 -0.113 0.000 0.909 184 K CB -0.076 32.372 32.500 -0.087 0.000 1.097 184 K HN 0.784 nan 8.250 nan 0.000 0.492 185 D N 1.482 121.788 120.400 -0.156 0.000 2.344 185 D HA 0.200 4.720 4.640 -0.200 0.000 0.253 185 D C 1.099 177.244 176.300 -0.259 0.000 1.255 185 D CA 0.235 54.129 54.000 -0.176 0.000 0.894 185 D CB 0.922 41.667 40.800 -0.091 0.000 1.067 185 D HN 0.381 nan 8.370 nan 0.000 0.492 186 V N -0.307 119.318 119.914 -0.483 0.000 3.570 186 V HA 0.307 4.307 4.120 -0.200 0.000 0.257 186 V C 0.386 176.176 176.094 -0.507 0.000 1.272 186 V CA 0.100 62.029 62.300 -0.619 0.000 1.079 186 V CB -0.344 30.791 31.823 -1.147 0.000 0.829 186 V HN 0.051 nan 8.190 nan 0.000 0.454 187 F N 2.563 122.392 119.950 -0.200 0.000 2.371 187 F HA 0.877 5.282 4.527 -0.203 0.000 0.363 187 F C 0.745 176.500 175.800 -0.074 0.000 1.122 187 F CA -0.226 57.701 58.000 -0.122 0.000 1.129 187 F CB 0.471 39.422 39.000 -0.081 0.000 1.173 187 F HN 0.416 nan 8.300 nan 0.000 0.489 188 R N 0.000 120.568 120.500 0.114 0.000 2.786 188 R HA 0.000 4.220 4.340 -0.200 0.000 0.208 188 R CA 0.000 56.133 56.100 0.055 0.000 0.921 188 R CB 0.000 30.308 30.300 0.013 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535