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 2aei_1_T DATA FIRST_RESID 5 DATA SEQUENCE NTVAAYNLTW KSTNFKTILE WEPKPVNQVY TVQISTKSGD WKSKcFYTTD DATA SEQUENCE TEcDLTDEIV KDVKQTYLAR VFSYPAGXXX XXXXXXEPLY ENSPEFTPYL DATA SEQUENCE ETNLGQPTIQ SFEQVGTKVN VTVEDERTLV RRNNTFLSLR DVFGKDLIYT DATA SEQUENCE LYYWKXXXSG KKTAKTNTNE FLIDVDKGEN YcFSVQAVIP SRTVNRKSTD DATA SEQUENCE SPVEcMG 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.521 175.510 0.019 0.000 1.280 5 N CA 0.000 53.062 53.050 0.021 0.000 0.885 5 N CB 0.000 38.498 38.487 0.018 0.000 1.341 6 T N -2.943 111.622 114.554 0.019 0.000 2.696 6 T HA 0.706 5.056 4.350 0.001 0.000 0.291 6 T C -1.209 173.505 174.700 0.024 0.000 1.095 6 T CA -0.600 61.507 62.100 0.011 0.000 1.026 6 T CB 1.435 70.299 68.868 -0.006 0.000 1.390 6 T HN 0.417 nan 8.240 nan 0.000 0.513 7 V N 0.704 120.642 119.914 0.039 0.000 2.638 7 V HA 0.739 4.860 4.120 0.001 0.000 0.306 7 V C 0.324 176.483 176.094 0.107 0.000 1.052 7 V CA -0.992 61.353 62.300 0.076 0.000 0.885 7 V CB 1.474 33.366 31.823 0.115 0.000 0.999 7 V HN 1.367 nan 8.190 nan 0.000 0.424 8 A N 3.639 126.510 122.820 0.086 0.000 2.462 8 A HA 0.758 5.078 4.320 0.001 0.000 0.243 8 A C 0.727 178.426 177.584 0.193 0.000 1.076 8 A CA 0.509 52.593 52.037 0.079 0.000 0.773 8 A CB 0.417 19.413 19.000 -0.007 0.000 1.010 8 A HN 1.484 nan 8.150 nan 0.000 0.493 9 A N 1.001 123.909 122.820 0.148 0.000 2.366 9 A HA 0.624 4.944 4.320 0.001 0.000 0.250 9 A C -0.099 177.583 177.584 0.162 0.000 1.099 9 A CA 0.646 52.752 52.037 0.114 0.000 0.794 9 A CB -0.059 18.819 19.000 -0.204 0.000 1.056 9 A HN 1.836 nan 8.150 nan 0.000 0.499 10 Y N -3.718 116.603 120.300 0.035 0.000 2.725 10 Y HA 0.547 5.097 4.550 0.000 0.000 0.333 10 Y C -0.139 175.780 175.900 0.031 0.000 1.242 10 Y CA -1.550 56.555 58.100 0.009 0.000 1.059 10 Y CB 0.358 38.823 38.460 0.009 0.000 1.306 10 Y HN 0.612 nan 8.280 nan 0.000 0.454 11 N N 0.094 118.917 118.700 0.206 0.000 2.714 11 N HA -0.169 4.571 4.740 0.001 0.000 0.252 11 N C -1.467 174.055 175.510 0.021 0.000 1.014 11 N CA 0.734 53.849 53.050 0.108 0.000 0.735 11 N CB -1.113 37.460 38.487 0.142 0.000 0.924 11 N HN 0.661 nan 8.380 nan 0.000 0.540 12 L N 0.316 121.542 121.223 0.006 0.000 2.500 12 L HA 0.154 4.494 4.340 0.001 0.000 0.272 12 L C 0.999 177.823 176.870 -0.076 0.000 1.149 12 L CA 0.884 55.694 54.840 -0.049 0.000 0.897 12 L CB 0.433 42.410 42.059 -0.136 0.000 1.178 12 L HN 0.068 nan 8.230 nan 0.000 0.473 13 T N 1.814 116.307 114.554 -0.101 0.000 2.856 13 T HA 0.437 4.787 4.350 0.001 0.000 0.283 13 T C -0.745 173.878 174.700 -0.128 0.000 1.008 13 T CA -0.459 61.609 62.100 -0.053 0.000 0.997 13 T CB 0.739 69.595 68.868 -0.021 0.000 0.992 13 T HN 0.308 nan 8.240 nan 0.000 0.454 14 W N 2.393 123.637 121.300 -0.092 0.000 2.417 14 W HA 0.541 5.201 4.660 0.000 0.000 0.317 14 W C 0.331 176.742 176.519 -0.181 0.000 1.121 14 W CA -0.773 56.423 57.345 -0.249 0.000 1.208 14 W CB 0.948 30.100 29.460 -0.513 0.000 1.253 14 W HN 0.077 nan 8.180 nan 0.000 0.533 15 K N 2.684 123.118 120.400 0.057 0.000 2.463 15 K HA 0.537 4.857 4.320 0.001 0.000 0.255 15 K C -1.091 175.533 176.600 0.042 0.000 0.942 15 K CA -0.764 55.547 56.287 0.041 0.000 0.814 15 K CB 1.991 34.491 32.500 0.001 0.000 1.122 15 K HN 0.330 nan 8.250 nan 0.000 0.425 16 S N 1.123 116.869 115.700 0.078 0.000 2.575 16 S HA 0.651 5.122 4.470 0.001 0.000 0.278 16 S C -1.420 173.214 174.600 0.057 0.000 1.139 16 S CA -0.344 57.917 58.200 0.102 0.000 0.954 16 S CB 1.215 64.573 63.200 0.263 0.000 1.054 16 S HN 0.460 nan 8.310 nan 0.000 0.483 17 T N 4.000 118.570 114.554 0.028 0.000 3.071 17 T HA 0.452 4.802 4.350 0.001 0.000 0.311 17 T C -0.131 174.564 174.700 -0.008 0.000 1.042 17 T CA -0.703 61.393 62.100 -0.007 0.000 1.028 17 T CB 0.957 69.831 68.868 0.010 0.000 1.068 17 T HN 0.826 nan 8.240 nan 0.000 0.451 18 N N 1.624 120.287 118.700 -0.061 0.000 2.708 18 N HA -0.227 4.514 4.740 0.001 0.000 0.249 18 N C -0.354 175.252 175.510 0.159 0.000 1.097 18 N CA 0.642 53.705 53.050 0.022 0.000 0.710 18 N CB -0.719 37.830 38.487 0.104 0.000 1.032 18 N HN 0.783 nan 8.380 nan 0.000 0.551 19 F N -3.239 116.781 119.950 0.116 0.000 2.544 19 F HA -0.227 4.301 4.527 0.001 0.000 0.389 19 F C 0.876 176.746 175.800 0.118 0.000 0.588 19 F CA 1.042 59.114 58.000 0.120 0.000 1.461 19 F CB -1.322 37.731 39.000 0.089 0.000 1.995 19 F HN 0.023 nan 8.300 nan 0.000 0.282 20 K N 2.392 122.909 120.400 0.195 0.000 2.228 20 K HA 0.397 4.718 4.320 0.001 0.000 0.284 20 K C -0.303 176.371 176.600 0.124 0.000 1.088 20 K CA 0.454 56.827 56.287 0.143 0.000 0.941 20 K CB 0.309 32.860 32.500 0.085 0.000 1.158 20 K HN 0.124 nan 8.250 nan 0.000 0.438 21 T N 5.623 120.264 114.554 0.146 0.000 2.767 21 T HA 0.504 4.854 4.350 0.001 0.000 0.284 21 T C -0.117 174.637 174.700 0.090 0.000 0.973 21 T CA -0.493 61.676 62.100 0.115 0.000 0.996 21 T CB 0.383 69.339 68.868 0.146 0.000 0.927 21 T HN 0.425 nan 8.240 nan 0.000 0.456 22 I N 3.692 124.292 120.570 0.049 0.000 2.512 22 I HA 0.314 4.484 4.170 0.001 0.000 0.287 22 I C -0.898 175.178 176.117 -0.068 0.000 1.069 22 I CA -1.051 60.248 61.300 -0.001 0.000 1.056 22 I CB 2.085 40.072 38.000 -0.023 0.000 1.229 22 I HN 0.380 nan 8.210 nan 0.000 0.429 23 L N 7.295 128.430 121.223 -0.146 0.000 2.331 23 L HA 0.431 4.772 4.340 0.001 0.000 0.278 23 L C -0.289 176.509 176.870 -0.120 0.000 1.106 23 L CA 0.647 55.312 54.840 -0.290 0.000 0.824 23 L CB 0.529 42.310 42.059 -0.465 0.000 1.142 23 L HN 0.538 nan 8.230 nan 0.000 0.443 24 E N 4.044 124.155 120.200 -0.148 0.000 2.299 24 E HA 0.645 4.995 4.350 0.001 0.000 0.265 24 E C -1.688 174.856 176.600 -0.094 0.000 0.911 24 E CA -0.543 55.706 56.400 -0.252 0.000 0.789 24 E CB 1.912 31.469 29.700 -0.238 0.000 1.246 24 E HN 0.686 nan 8.360 nan 0.000 0.427 25 W N -0.052 121.057 121.300 -0.318 0.000 2.937 25 W HA 0.534 5.195 4.660 0.001 0.000 0.360 25 W C -1.470 174.793 176.519 -0.427 0.000 1.215 25 W CA -0.686 56.436 57.345 -0.371 0.000 1.183 25 W CB 0.557 29.765 29.460 -0.419 0.000 1.458 25 W HN 0.307 nan 8.180 nan 0.000 0.574 26 E N 1.597 121.588 120.200 -0.348 0.000 2.359 26 E HA 0.579 4.929 4.350 0.001 0.000 0.266 26 E C -2.502 173.750 176.600 -0.581 0.000 0.920 26 E CA -2.081 53.963 56.400 -0.592 0.000 0.788 26 E CB 3.269 32.446 29.700 -0.872 0.000 1.279 26 E HN 0.173 nan 8.360 nan 0.000 0.438 27 P HA 0.265 nan 4.420 nan 0.000 0.289 27 P C -1.095 176.227 177.300 0.037 0.000 1.300 27 P CA -0.795 62.245 63.100 -0.100 0.000 0.828 27 P CB 0.853 32.640 31.700 0.145 0.000 1.235 28 K N 0.922 121.338 120.400 0.027 0.000 2.416 28 K HA 0.246 4.566 4.320 0.001 0.000 0.283 28 K C -2.056 174.631 176.600 0.145 0.000 1.037 28 K CA -1.252 55.065 56.287 0.049 0.000 0.995 28 K CB -1.365 31.146 32.500 0.018 0.000 0.938 28 K HN 0.309 nan 8.250 nan 0.000 0.475 29 P HA -0.018 nan 4.420 nan 0.000 0.264 29 P C -1.085 176.268 177.300 0.089 0.000 1.193 29 P CA -0.098 63.110 63.100 0.180 0.000 0.763 29 P CB 0.585 32.400 31.700 0.191 0.000 0.810 30 V N 4.118 124.068 119.914 0.059 0.000 2.501 30 V HA 0.204 4.324 4.120 0.001 0.000 0.277 30 V C -0.088 176.019 176.094 0.021 0.000 1.004 30 V CA -0.580 61.745 62.300 0.042 0.000 0.862 30 V CB 0.428 32.280 31.823 0.048 0.000 1.035 30 V HN 0.651 nan 8.190 nan 0.000 0.448 31 N N 3.267 121.976 118.700 0.015 0.000 2.727 31 N HA -0.197 4.543 4.740 0.001 0.000 0.251 31 N C -0.238 175.265 175.510 -0.011 0.000 1.040 31 N CA 1.433 54.487 53.050 0.006 0.000 0.712 31 N CB -0.545 37.947 38.487 0.010 0.000 0.912 31 N HN 1.005 nan 8.380 nan 0.000 0.545 32 Q N -2.678 117.101 119.800 -0.035 0.000 2.721 32 Q HA 0.610 4.950 4.340 0.001 0.000 0.282 32 Q C -1.555 174.357 176.000 -0.145 0.000 0.932 32 Q CA -1.049 54.697 55.803 -0.096 0.000 0.816 32 Q CB 1.359 29.992 28.738 -0.175 0.000 1.506 32 Q HN 0.204 nan 8.270 nan 0.000 0.399 33 V N -1.494 118.349 119.914 -0.118 0.000 3.102 33 V HA 0.774 4.894 4.120 0.001 0.000 0.312 33 V C -1.524 174.533 176.094 -0.060 0.000 1.135 33 V CA -0.680 61.620 62.300 0.000 0.000 1.022 33 V CB 1.757 33.726 31.823 0.242 0.000 1.056 33 V HN 0.845 nan 8.190 nan 0.000 0.436 34 Y N -0.429 120.044 120.300 0.288 0.000 2.562 34 Y HA 0.850 5.400 4.550 0.000 0.000 0.343 34 Y C 0.395 176.410 175.900 0.192 0.000 1.025 34 Y CA -0.679 57.529 58.100 0.181 0.000 1.082 34 Y CB 2.668 41.239 38.460 0.186 0.000 1.264 34 Y HN 0.781 nan 8.280 nan 0.000 0.478 35 T N 1.587 116.305 114.554 0.273 0.000 2.952 35 T HA 0.574 4.924 4.350 0.001 0.000 0.305 35 T C -1.158 173.582 174.700 0.067 0.000 1.064 35 T CA -0.674 61.522 62.100 0.160 0.000 1.008 35 T CB 1.450 70.473 68.868 0.258 0.000 1.078 35 T HN 0.332 nan 8.240 nan 0.000 0.459 36 V N 3.004 122.877 119.914 -0.069 0.000 2.732 36 V HA 0.601 4.721 4.120 0.001 0.000 0.310 36 V C -0.330 175.765 176.094 0.002 0.000 1.053 36 V CA -0.828 61.398 62.300 -0.123 0.000 0.957 36 V CB 1.924 33.629 31.823 -0.197 0.000 1.018 36 V HN 0.810 nan 8.190 nan 0.000 0.452 37 Q N 2.292 122.133 119.800 0.070 0.000 2.359 37 Q HA 0.662 5.002 4.340 0.001 0.000 0.274 37 Q C -1.270 174.957 176.000 0.378 0.000 1.074 37 Q CA -0.545 55.404 55.803 0.242 0.000 0.810 37 Q CB 3.361 32.272 28.738 0.288 0.000 1.342 37 Q HN 0.718 nan 8.270 nan 0.000 0.427 38 I N 0.926 121.742 120.570 0.410 0.000 2.892 38 I HA 0.712 4.882 4.170 0.001 0.000 0.306 38 I C -1.201 175.085 176.117 0.281 0.000 1.078 38 I CA -0.371 61.161 61.300 0.387 0.000 1.032 38 I CB 1.949 40.126 38.000 0.294 0.000 1.229 38 I HN 0.868 nan 8.210 nan 0.000 0.435 39 S N 2.321 118.093 115.700 0.119 0.000 2.633 39 S HA 0.384 4.855 4.470 0.001 0.000 0.271 39 S C -0.719 173.786 174.600 -0.157 0.000 1.112 39 S CA -0.549 57.545 58.200 -0.177 0.000 0.828 39 S CB 1.167 63.844 63.200 -0.871 0.000 1.086 39 S HN 0.819 nan 8.310 nan 0.000 0.461 40 T N -0.917 113.481 114.554 -0.260 0.000 2.902 40 T HA 0.476 4.827 4.350 0.001 0.000 0.280 40 T C 1.125 175.649 174.700 -0.293 0.000 0.992 40 T CA -0.414 61.475 62.100 -0.351 0.000 1.015 40 T CB 1.238 69.872 68.868 -0.390 0.000 1.044 40 T HN 0.953 nan 8.240 nan 0.000 0.520 41 K N 0.868 121.132 120.400 -0.227 0.000 2.227 41 K HA -0.214 4.106 4.320 0.001 0.000 0.208 41 K C 1.030 177.535 176.600 -0.159 0.000 1.045 41 K CA 2.012 58.204 56.287 -0.158 0.000 0.931 41 K CB -0.386 32.049 32.500 -0.109 0.000 0.721 41 K HN 0.774 nan 8.250 nan 0.000 0.469 42 S N -1.510 114.088 115.700 -0.170 0.000 2.794 42 S HA 0.395 4.866 4.470 0.001 0.000 0.244 42 S C -0.123 174.390 174.600 -0.144 0.000 1.045 42 S CA -0.587 57.532 58.200 -0.135 0.000 1.114 42 S CB 1.248 64.396 63.200 -0.087 0.000 1.085 42 S HN 0.333 nan 8.310 nan 0.000 0.488 43 G N 0.232 108.905 108.800 -0.213 0.000 2.685 43 G HA2 0.622 4.582 3.960 0.001 0.000 0.298 43 G HA3 0.622 4.582 3.960 0.001 0.000 0.298 43 G C -1.352 173.417 174.900 -0.217 0.000 1.277 43 G CA -0.715 44.282 45.100 -0.172 0.000 0.986 43 G HN 0.204 nan 8.290 nan 0.000 0.487 44 D N -0.424 119.915 120.400 -0.102 0.000 2.382 44 D HA 0.136 4.776 4.640 0.001 0.000 0.240 44 D C -0.429 175.853 176.300 -0.030 0.000 1.146 44 D CA 0.492 54.476 54.000 -0.026 0.000 0.897 44 D CB 0.806 41.637 40.800 0.051 0.000 1.197 44 D HN 0.279 nan 8.370 nan 0.000 0.432 45 W N 1.157 122.499 121.300 0.069 0.000 2.287 45 W HA 0.241 4.901 4.660 0.000 0.000 0.313 45 W C 0.980 177.553 176.519 0.090 0.000 1.267 45 W CA -0.522 56.875 57.345 0.087 0.000 1.201 45 W CB 0.634 30.146 29.460 0.086 0.000 1.196 45 W HN 0.013 nan 8.180 nan 0.000 0.536 46 K N 2.423 123.026 120.400 0.339 0.000 2.274 46 K HA 0.438 4.758 4.320 0.001 0.000 0.262 46 K C -0.410 176.332 176.600 0.238 0.000 0.961 46 K CA -0.430 56.005 56.287 0.246 0.000 0.833 46 K CB 0.868 33.480 32.500 0.187 0.000 1.102 46 K HN 0.372 nan 8.250 nan 0.000 0.436 47 S N 3.608 119.445 115.700 0.228 0.000 2.562 47 S HA 0.382 4.853 4.470 0.001 0.000 0.275 47 S C -0.631 173.935 174.600 -0.056 0.000 1.281 47 S CA -0.714 57.583 58.200 0.162 0.000 1.045 47 S CB 0.885 64.294 63.200 0.348 0.000 0.962 47 S HN 0.456 nan 8.310 nan 0.000 0.503 48 K N 0.137 120.311 120.400 -0.376 0.000 2.480 48 K HA 0.428 4.748 4.320 0.001 0.000 0.258 48 K C -0.631 175.498 176.600 -0.785 0.000 0.990 48 K CA -0.959 54.987 56.287 -0.567 0.000 0.857 48 K CB 1.376 33.764 32.500 -0.186 0.000 1.384 48 K HN 0.778 nan 8.250 nan 0.000 0.446 49 c N 1.622 119.830 118.600 -0.653 0.000 3.268 49 c HA -0.156 4.414 4.570 0.001 0.000 0.277 49 c C 0.094 173.953 174.090 -0.384 0.000 1.259 49 c CA -0.180 55.938 56.329 -0.351 0.000 2.353 49 c CB -2.918 39.550 42.510 -0.071 0.000 1.482 49 c HN 0.545 nan 8.230 nan 0.000 0.513 50 F N 1.067 120.981 119.950 -0.060 0.000 2.506 50 F HA 0.413 4.941 4.527 0.000 0.000 0.371 50 F C 1.132 176.820 175.800 -0.187 0.000 1.078 50 F CA -0.073 57.742 58.000 -0.309 0.000 1.195 50 F CB -0.066 38.700 39.000 -0.390 0.000 1.099 50 F HN 0.524 nan 8.300 nan 0.000 0.548 51 Y N 0.428 120.912 120.300 0.307 0.000 3.225 51 Y HA -0.289 4.261 4.550 0.000 0.000 0.211 51 Y C 0.841 176.878 175.900 0.228 0.000 1.223 51 Y CA 0.395 58.647 58.100 0.253 0.000 1.284 51 Y CB -2.621 35.936 38.460 0.162 0.000 1.367 51 Y HN 0.661 nan 8.280 nan 0.000 0.566 52 T N 0.139 114.888 114.554 0.325 0.000 2.907 52 T HA 0.344 4.694 4.350 0.001 0.000 0.298 52 T C 1.289 176.197 174.700 0.347 0.000 1.017 52 T CA 0.353 62.624 62.100 0.285 0.000 1.118 52 T CB 0.718 69.730 68.868 0.240 0.000 0.948 52 T HN 0.454 nan 8.240 nan 0.000 0.531 53 T N 1.077 115.779 114.554 0.246 0.000 3.086 53 T HA 0.209 4.559 4.350 0.001 0.000 0.250 53 T C 0.244 175.048 174.700 0.173 0.000 1.074 53 T CA -0.444 61.794 62.100 0.230 0.000 0.988 53 T CB 0.136 69.088 68.868 0.141 0.000 0.988 53 T HN 0.462 nan 8.240 nan 0.000 0.530 54 D N 3.076 123.539 120.400 0.103 0.000 2.354 54 D HA 0.276 4.916 4.640 0.001 0.000 0.247 54 D C 0.690 176.820 176.300 -0.283 0.000 1.138 54 D CA 0.055 54.009 54.000 -0.075 0.000 0.958 54 D CB 1.250 41.993 40.800 -0.095 0.000 1.144 54 D HN 0.294 nan 8.370 nan 0.000 0.458 55 T N -2.235 111.946 114.554 -0.622 0.000 3.256 55 T HA 0.393 4.744 4.350 0.001 0.000 0.249 55 T C 0.006 173.671 174.700 -1.725 0.000 0.975 55 T CA -0.738 60.501 62.100 -1.434 0.000 1.011 55 T CB -0.511 67.739 68.868 -1.031 0.000 1.127 55 T HN 0.536 nan 8.240 nan 0.000 0.543 56 E N -0.872 118.511 120.200 -1.362 0.000 2.388 56 E HA 0.575 4.926 4.350 0.001 0.000 0.280 56 E C -1.920 174.526 176.600 -0.258 0.000 1.019 56 E CA -1.265 54.678 56.400 -0.762 0.000 0.806 56 E CB 1.267 30.717 29.700 -0.417 0.000 1.246 56 E HN 0.162 nan 8.360 nan 0.000 0.443 57 c N 2.036 120.632 118.600 -0.007 0.000 2.551 57 c HA 0.422 4.992 4.570 0.001 0.000 0.332 57 c C -1.335 172.763 174.090 0.014 0.000 1.139 57 c CA -0.542 55.827 56.329 0.068 0.000 1.328 57 c CB 0.899 43.515 42.510 0.177 0.000 1.903 57 c HN 0.882 nan 8.230 nan 0.000 0.459 58 D N 3.938 124.344 120.400 0.010 0.000 2.344 58 D HA 0.268 4.908 4.640 0.001 0.000 0.253 58 D C 0.577 176.902 176.300 0.043 0.000 1.255 58 D CA 0.165 54.181 54.000 0.026 0.000 0.894 58 D CB 0.505 41.322 40.800 0.028 0.000 1.067 58 D HN 0.622 nan 8.370 nan 0.000 0.492 59 L N 3.030 124.294 121.223 0.069 0.000 2.667 59 L HA 0.090 4.431 4.340 0.001 0.000 0.232 59 L C 2.053 178.973 176.870 0.084 0.000 1.138 59 L CA -0.103 54.790 54.840 0.089 0.000 0.921 59 L CB 0.019 42.175 42.059 0.162 0.000 1.180 59 L HN 0.360 nan 8.230 nan 0.000 0.487 60 T N 0.161 114.771 114.554 0.094 0.000 2.597 60 T HA -0.261 4.089 4.350 0.001 0.000 0.267 60 T C 1.152 175.901 174.700 0.081 0.000 1.053 60 T CA 2.335 64.501 62.100 0.109 0.000 1.165 60 T CB -0.306 68.639 68.868 0.128 0.000 0.863 60 T HN 0.444 nan 8.240 nan 0.000 0.427 61 D N 0.717 121.162 120.400 0.075 0.000 2.315 61 D HA -0.095 4.545 4.640 0.001 0.000 0.211 61 D C 2.149 178.475 176.300 0.045 0.000 0.977 61 D CA 0.709 54.745 54.000 0.060 0.000 0.894 61 D CB -0.020 40.817 40.800 0.061 0.000 0.910 61 D HN 0.423 nan 8.370 nan 0.000 0.490 62 E N 0.137 120.357 120.200 0.033 0.000 2.110 62 E HA 0.015 4.365 4.350 0.001 0.000 0.193 62 E C 2.335 178.898 176.600 -0.061 0.000 0.950 62 E CA 0.257 56.671 56.400 0.023 0.000 0.840 62 E CB -0.401 29.324 29.700 0.041 0.000 0.809 62 E HN 0.461 nan 8.360 nan 0.000 0.465 63 I N 0.537 120.988 120.570 -0.199 0.000 2.361 63 I HA -0.145 4.025 4.170 0.001 0.000 0.251 63 I C 2.069 178.146 176.117 -0.066 0.000 1.133 63 I CA 0.976 62.029 61.300 -0.411 0.000 1.413 63 I CB -0.886 36.917 38.000 -0.329 0.000 1.073 63 I HN -0.059 nan 8.210 nan 0.000 0.424 64 V N -1.732 118.180 119.914 -0.003 0.000 3.636 64 V HA 0.159 4.279 4.120 0.001 0.000 0.279 64 V C 1.797 177.874 176.094 -0.027 0.000 1.263 64 V CA 0.642 62.924 62.300 -0.029 0.000 1.182 64 V CB -1.565 30.241 31.823 -0.029 0.000 0.955 64 V HN 0.417 nan 8.190 nan 0.000 0.443 65 K N 0.632 121.051 120.400 0.032 0.000 2.400 65 K HA 0.142 4.462 4.320 0.001 0.000 0.194 65 K C 0.331 176.954 176.600 0.038 0.000 1.033 65 K CA 0.678 56.986 56.287 0.035 0.000 1.021 65 K CB 0.257 32.797 32.500 0.067 0.000 0.808 65 K HN 0.540 nan 8.250 nan 0.000 0.505 66 D N 0.083 120.533 120.400 0.084 0.000 2.349 66 D HA -0.041 4.600 4.640 0.001 0.000 0.224 66 D C 0.589 176.963 176.300 0.123 0.000 1.323 66 D CA -0.035 53.999 54.000 0.057 0.000 0.917 66 D CB 0.990 41.815 40.800 0.042 0.000 1.524 66 D HN -0.092 nan 8.370 nan 0.000 0.505 67 V N 1.415 121.348 119.914 0.031 0.000 2.867 67 V HA -0.008 4.112 4.120 0.001 0.000 0.260 67 V C 1.588 177.773 176.094 0.151 0.000 1.099 67 V CA 1.067 63.433 62.300 0.111 0.000 1.122 67 V CB -0.430 31.389 31.823 -0.007 0.000 0.708 67 V HN 0.257 nan 8.190 nan 0.000 0.490 68 K N 0.009 120.418 120.400 0.015 0.000 2.404 68 K HA 0.172 4.492 4.320 0.001 0.000 0.194 68 K C 0.938 177.496 176.600 -0.070 0.000 1.023 68 K CA -0.137 56.109 56.287 -0.067 0.000 1.094 68 K CB 0.187 32.544 32.500 -0.238 0.000 0.841 68 K HN 0.552 nan 8.250 nan 0.000 0.523 69 Q N 0.502 120.274 119.800 -0.047 0.000 2.256 69 Q HA 0.141 4.481 4.340 0.001 0.000 0.232 69 Q C -0.824 175.020 176.000 -0.259 0.000 0.965 69 Q CA 0.287 55.955 55.803 -0.225 0.000 0.908 69 Q CB 1.318 29.813 28.738 -0.406 0.000 1.209 69 Q HN -0.149 nan 8.270 nan 0.000 0.489 70 T N 3.024 117.359 114.554 -0.366 0.000 2.770 70 T HA 0.511 4.861 4.350 0.001 0.000 0.283 70 T C -1.275 173.234 174.700 -0.318 0.000 0.988 70 T CA -0.175 61.793 62.100 -0.219 0.000 0.957 70 T CB 0.065 68.857 68.868 -0.127 0.000 0.930 70 T HN 0.347 nan 8.240 nan 0.000 0.443 71 Y N 2.374 122.664 120.300 -0.017 0.000 2.446 71 Y HA 0.698 5.249 4.550 0.001 0.000 0.338 71 Y C -0.098 175.908 175.900 0.178 0.000 1.055 71 Y CA -1.568 56.569 58.100 0.061 0.000 1.101 71 Y CB 1.184 39.716 38.460 0.119 0.000 1.221 71 Y HN 0.291 nan 8.280 nan 0.000 0.460 72 L N 2.163 123.603 121.223 0.361 0.000 2.370 72 L HA 0.950 5.291 4.340 0.001 0.000 0.266 72 L C -1.148 176.025 176.870 0.505 0.000 1.002 72 L CA -0.632 54.460 54.840 0.419 0.000 0.818 72 L CB 1.613 43.835 42.059 0.271 0.000 1.325 72 L HN 0.817 nan 8.230 nan 0.000 0.418 73 A N 4.511 127.629 122.820 0.497 0.000 2.479 73 A HA 0.953 5.274 4.320 0.001 0.000 0.296 73 A C -1.188 176.494 177.584 0.163 0.000 1.121 73 A CA -0.722 51.525 52.037 0.351 0.000 0.743 73 A CB 1.874 20.929 19.000 0.091 0.000 1.323 73 A HN 0.806 nan 8.150 nan 0.000 0.415 74 R N -0.501 119.994 120.500 -0.008 0.000 2.771 74 R HA 0.784 5.125 4.340 0.001 0.000 0.274 74 R C -1.878 174.153 176.300 -0.449 0.000 0.987 74 R CA -0.812 55.131 56.100 -0.261 0.000 0.908 74 R CB 1.893 31.929 30.300 -0.441 0.000 1.213 74 R HN 0.340 nan 8.270 nan 0.000 0.468 75 V N 2.626 122.190 119.914 -0.584 0.000 2.443 75 V HA 0.443 4.563 4.120 0.001 0.000 0.293 75 V C -1.020 174.754 176.094 -0.532 0.000 1.021 75 V CA -0.608 61.286 62.300 -0.677 0.000 0.848 75 V CB 1.111 32.248 31.823 -1.145 0.000 0.998 75 V HN 0.559 nan 8.190 nan 0.000 0.424 76 F N 1.921 121.707 119.950 -0.272 0.000 2.377 76 F HA 0.586 5.113 4.527 0.000 0.000 0.328 76 F C 0.882 176.477 175.800 -0.341 0.000 1.094 76 F CA -0.106 57.706 58.000 -0.312 0.000 1.093 76 F CB 1.787 40.494 39.000 -0.488 0.000 1.214 76 F HN 0.364 nan 8.300 nan 0.000 0.518 77 S N 1.725 117.295 115.700 -0.218 0.000 2.519 77 S HA 0.563 5.033 4.470 0.001 0.000 0.309 77 S C -1.525 172.835 174.600 -0.401 0.000 1.100 77 S CA -0.642 57.377 58.200 -0.303 0.000 1.059 77 S CB 0.620 63.747 63.200 -0.122 0.000 1.008 77 S HN 0.325 nan 8.310 nan 0.000 0.478 78 Y N 2.678 122.971 120.300 -0.013 0.000 2.429 78 Y HA 0.480 5.030 4.550 0.000 0.000 0.342 78 Y C -2.336 173.545 175.900 -0.032 0.000 1.004 78 Y CA -2.743 55.365 58.100 0.014 0.000 1.075 78 Y CB 1.001 39.498 38.460 0.062 0.000 1.214 78 Y HN 0.388 nan 8.280 nan 0.000 0.455 79 P HA 0.183 nan 4.420 nan 0.000 0.276 79 P C -0.891 176.437 177.300 0.046 0.000 1.243 79 P CA -0.062 63.076 63.100 0.063 0.000 0.768 79 P CB 0.967 32.700 31.700 0.054 0.000 0.856 80 A N 3.709 126.541 122.820 0.021 0.000 2.650 80 A HA 0.636 4.956 4.320 0.001 0.000 0.320 80 A C 0.644 178.228 177.584 0.000 0.000 1.466 80 A CA -0.132 51.910 52.037 0.009 0.000 1.099 80 A CB -0.639 18.367 19.000 0.009 0.000 1.136 80 A HN 0.674 nan 8.150 nan 0.000 0.532 92 P HA 0.299 nan 4.420 nan 0.000 0.277 92 P C -0.307 177.172 177.300 0.297 0.000 1.271 92 P CA -0.654 62.577 63.100 0.218 0.000 0.795 92 P CB 0.750 32.575 31.700 0.207 0.000 1.101 93 L N 0.563 121.892 121.223 0.177 0.000 2.452 93 L HA 0.233 4.573 4.340 0.001 0.000 0.267 93 L C 0.153 177.116 176.870 0.156 0.000 1.188 93 L CA -0.109 54.802 54.840 0.119 0.000 0.821 93 L CB -0.100 41.973 42.059 0.024 0.000 1.102 93 L HN 0.597 nan 8.230 nan 0.000 0.470 94 Y N -0.103 120.079 120.300 -0.197 0.000 2.702 94 Y HA 0.658 5.208 4.550 0.001 0.000 0.336 94 Y C -1.335 174.367 175.900 -0.330 0.000 1.203 94 Y CA -1.330 56.509 58.100 -0.436 0.000 1.072 94 Y CB 1.422 39.289 38.460 -0.989 0.000 1.327 94 Y HN 0.412 nan 8.280 nan 0.000 0.456 95 E N 1.399 121.413 120.200 -0.310 0.000 2.292 95 E HA 0.431 4.781 4.350 0.001 0.000 0.272 95 E C -1.852 174.639 176.600 -0.182 0.000 0.881 95 E CA -0.739 55.497 56.400 -0.273 0.000 0.754 95 E CB 1.329 30.917 29.700 -0.186 0.000 1.201 95 E HN 0.649 nan 8.360 nan 0.000 0.425 96 N N 1.323 119.963 118.700 -0.100 0.000 2.524 96 N HA 0.279 5.019 4.740 0.001 0.000 0.283 96 N C -0.481 175.031 175.510 0.003 0.000 1.142 96 N CA -0.251 52.800 53.050 0.003 0.000 0.984 96 N CB 1.371 39.912 38.487 0.089 0.000 1.155 96 N HN 0.568 nan 8.380 nan 0.000 0.467 97 S N 0.908 116.632 115.700 0.040 0.000 2.693 97 S HA 0.554 5.024 4.470 0.001 0.000 0.276 97 S C -2.396 172.340 174.600 0.226 0.000 1.192 97 S CA -1.046 57.182 58.200 0.046 0.000 0.994 97 S CB 1.280 64.417 63.200 -0.106 0.000 1.012 97 S HN 0.345 nan 8.310 nan 0.000 0.550 98 P HA 0.222 nan 4.420 nan 0.000 0.273 98 P C -0.487 177.109 177.300 0.494 0.000 1.250 98 P CA -0.390 62.909 63.100 0.331 0.000 0.793 98 P CB 0.390 32.280 31.700 0.316 0.000 1.011 99 E N -0.459 119.935 120.200 0.324 0.000 2.349 99 E HA 0.356 4.706 4.350 0.001 0.000 0.262 99 E C -0.958 175.750 176.600 0.181 0.000 1.088 99 E CA -0.126 56.440 56.400 0.277 0.000 0.899 99 E CB 0.522 30.315 29.700 0.154 0.000 1.044 99 E HN 0.357 nan 8.360 nan 0.000 0.420 100 F N 0.626 120.443 119.950 -0.222 0.000 2.617 100 F HA 0.207 4.734 4.527 0.000 0.000 0.325 100 F C -1.109 174.543 175.800 -0.247 0.000 1.179 100 F CA -0.431 57.255 58.000 -0.523 0.000 0.965 100 F CB 1.614 39.610 39.000 -1.675 0.000 1.232 100 F HN 0.120 nan 8.300 nan 0.000 0.461 101 T N 8.534 122.743 114.554 -0.575 0.000 2.853 101 T HA 0.245 4.595 4.350 0.001 0.000 0.317 101 T C -2.007 172.278 174.700 -0.693 0.000 1.059 101 T CA -1.247 60.619 62.100 -0.390 0.000 0.954 101 T CB 1.324 70.082 68.868 -0.183 0.000 0.994 101 T HN 0.341 nan 8.240 nan 0.000 0.479 102 P HA -0.238 nan 4.420 nan 0.000 0.214 102 P C 1.197 178.439 177.300 -0.097 0.000 1.164 102 P CA 1.123 63.962 63.100 -0.435 0.000 0.942 102 P CB -0.041 31.748 31.700 0.149 0.000 0.791 103 Y N -0.181 120.156 120.300 0.062 0.000 2.173 103 Y HA -0.235 4.315 4.550 0.001 0.000 0.282 103 Y C 1.958 177.917 175.900 0.100 0.000 1.192 103 Y CA 1.657 59.847 58.100 0.150 0.000 1.176 103 Y CB -0.799 37.712 38.460 0.086 0.000 0.969 103 Y HN -0.128 nan 8.280 nan 0.000 0.519 104 L N -1.378 119.887 121.223 0.070 0.000 2.513 104 L HA 0.064 4.405 4.340 0.001 0.000 0.222 104 L C 1.562 178.375 176.870 -0.094 0.000 1.096 104 L CA 0.606 55.447 54.840 0.002 0.000 0.857 104 L CB -0.108 41.962 42.059 0.018 0.000 1.026 104 L HN 0.117 nan 8.230 nan 0.000 0.469 105 E N -1.089 118.993 120.200 -0.197 0.000 2.465 105 E HA 0.050 4.400 4.350 0.001 0.000 0.209 105 E C 0.622 177.181 176.600 -0.067 0.000 0.951 105 E CA -0.092 56.220 56.400 -0.147 0.000 0.997 105 E CB 0.679 30.261 29.700 -0.197 0.000 1.025 105 E HN 0.055 nan 8.360 nan 0.000 0.500 106 T N 1.904 116.365 114.554 -0.155 0.000 2.902 106 T HA 0.034 4.385 4.350 0.001 0.000 0.301 106 T C 0.138 174.760 174.700 -0.131 0.000 1.012 106 T CA -0.371 61.659 62.100 -0.116 0.000 1.151 106 T CB 0.156 68.765 68.868 -0.431 0.000 0.946 106 T HN -0.041 nan 8.240 nan 0.000 0.542 107 N N 4.226 122.889 118.700 -0.062 0.000 2.492 107 N HA 0.154 4.894 4.740 0.001 0.000 0.260 107 N C -0.318 175.142 175.510 -0.085 0.000 1.215 107 N CA -0.061 52.953 53.050 -0.060 0.000 0.923 107 N CB 0.507 38.984 38.487 -0.017 0.000 1.092 107 N HN 0.562 nan 8.380 nan 0.000 0.448 108 L N 1.681 122.848 121.223 -0.093 0.000 2.278 108 L HA 0.309 4.649 4.340 0.001 0.000 0.287 108 L C 1.638 178.495 176.870 -0.022 0.000 1.072 108 L CA -0.580 54.212 54.840 -0.081 0.000 0.819 108 L CB 0.588 42.551 42.059 -0.159 0.000 1.176 108 L HN 0.514 nan 8.230 nan 0.000 0.435 109 G N 2.452 111.260 108.800 0.013 0.000 2.593 109 G HA2 -0.026 3.935 3.960 0.001 0.000 0.279 109 G HA3 -0.026 3.935 3.960 0.001 0.000 0.279 109 G C -0.318 174.612 174.900 0.049 0.000 1.329 109 G CA -0.349 44.770 45.100 0.032 0.000 1.036 109 G HN 0.645 nan 8.290 nan 0.000 0.555 110 Q N -0.089 119.744 119.800 0.056 0.000 2.286 110 Q HA 0.285 4.626 4.340 0.001 0.000 0.257 110 Q C -2.159 173.902 176.000 0.102 0.000 0.941 110 Q CA -1.449 54.398 55.803 0.073 0.000 0.912 110 Q CB 1.080 29.853 28.738 0.059 0.000 1.192 110 Q HN 0.183 nan 8.270 nan 0.000 0.410 111 P HA 0.184 nan 4.420 nan 0.000 0.274 111 P C -1.263 176.105 177.300 0.113 0.000 1.256 111 P CA -0.309 62.894 63.100 0.171 0.000 0.795 111 P CB 0.909 32.768 31.700 0.265 0.000 1.038 112 T N 1.135 115.739 114.554 0.083 0.000 2.949 112 T HA 0.412 4.762 4.350 0.001 0.000 0.300 112 T C 0.048 174.775 174.700 0.045 0.000 0.988 112 T CA -0.394 61.745 62.100 0.065 0.000 0.993 112 T CB 0.162 69.062 68.868 0.055 0.000 0.984 112 T HN 0.191 nan 8.240 nan 0.000 0.442 113 I N 3.509 124.119 120.570 0.067 0.000 2.581 113 I HA 0.037 4.208 4.170 0.001 0.000 0.285 113 I C 1.838 178.000 176.117 0.074 0.000 1.129 113 I CA 0.148 61.489 61.300 0.069 0.000 1.397 113 I CB 0.960 39.028 38.000 0.113 0.000 1.399 113 I HN 0.754 nan 8.210 nan 0.000 0.537 114 Q N 5.039 124.859 119.800 0.033 0.000 2.137 114 Q HA -0.055 4.285 4.340 0.001 0.000 0.198 114 Q C 0.212 176.214 176.000 0.003 0.000 0.960 114 Q CA 0.973 56.783 55.803 0.013 0.000 0.847 114 Q CB 0.428 29.157 28.738 -0.015 0.000 0.915 114 Q HN 0.870 nan 8.270 nan 0.000 0.448 115 S N -1.582 114.131 115.700 0.022 0.000 2.643 115 S HA 0.448 4.918 4.470 0.001 0.000 0.266 115 S C -1.419 173.212 174.600 0.050 0.000 1.130 115 S CA -0.864 57.299 58.200 -0.062 0.000 0.817 115 S CB 0.375 63.502 63.200 -0.122 0.000 1.107 115 S HN 0.383 nan 8.310 nan 0.000 0.471 116 F N -0.716 119.169 119.950 -0.110 0.000 3.228 116 F HA 0.624 5.152 4.527 0.000 0.000 0.390 116 F C -0.636 175.104 175.800 -0.100 0.000 1.235 116 F CA -0.746 57.144 58.000 -0.183 0.000 1.236 116 F CB 0.631 39.456 39.000 -0.292 0.000 1.855 116 F HN 0.835 nan 8.300 nan 0.000 0.647 117 E N 2.857 123.028 120.200 -0.048 0.000 2.289 117 E HA 0.123 4.473 4.350 0.001 0.000 0.278 117 E C -0.727 175.865 176.600 -0.013 0.000 1.032 117 E CA -0.500 55.868 56.400 -0.054 0.000 0.854 117 E CB 1.109 30.769 29.700 -0.066 0.000 1.046 117 E HN 0.643 nan 8.360 nan 0.000 0.409 118 Q N 4.127 123.930 119.800 0.004 0.000 2.337 118 Q HA 0.186 4.526 4.340 0.001 0.000 0.255 118 Q C -0.865 175.130 176.000 -0.009 0.000 0.997 118 Q CA -0.446 55.364 55.803 0.011 0.000 0.925 118 Q CB 1.165 29.925 28.738 0.038 0.000 1.212 118 Q HN 0.505 nan 8.270 nan 0.000 0.436 119 V N 2.314 122.216 119.914 -0.020 0.000 2.239 119 V HA 0.681 4.802 4.120 0.001 0.000 0.267 119 V C 0.819 176.902 176.094 -0.018 0.000 1.056 119 V CA 0.196 62.483 62.300 -0.021 0.000 0.830 119 V CB 0.067 31.873 31.823 -0.028 0.000 1.090 119 V HN 0.945 nan 8.190 nan 0.000 0.459 120 G N 4.185 112.979 108.800 -0.010 0.000 2.720 120 G HA2 -0.386 3.575 3.960 0.001 0.000 0.293 120 G HA3 -0.386 3.575 3.960 0.001 0.000 0.293 120 G C 0.932 175.829 174.900 -0.006 0.000 1.256 120 G CA 1.146 46.242 45.100 -0.007 0.000 0.974 120 G HN 1.308 nan 8.290 nan 0.000 0.551 121 T N 1.271 115.818 114.554 -0.012 0.000 2.990 121 T HA 0.287 4.637 4.350 0.001 0.000 0.249 121 T C 0.806 175.481 174.700 -0.042 0.000 1.039 121 T CA 1.334 63.425 62.100 -0.016 0.000 1.036 121 T CB -0.184 68.679 68.868 -0.007 0.000 0.994 121 T HN 0.351 nan 8.240 nan 0.000 0.489 122 K N 1.780 122.153 120.400 -0.044 0.000 2.144 122 K HA 0.522 4.842 4.320 0.001 0.000 0.270 122 K C -0.857 175.699 176.600 -0.073 0.000 1.005 122 K CA -0.296 55.950 56.287 -0.067 0.000 0.932 122 K CB 1.935 34.404 32.500 -0.052 0.000 1.021 122 K HN 0.087 nan 8.250 nan 0.000 0.462 123 V N 2.695 122.542 119.914 -0.111 0.000 2.656 123 V HA 0.275 4.395 4.120 0.001 0.000 0.307 123 V C -0.713 175.301 176.094 -0.134 0.000 1.051 123 V CA -0.907 61.334 62.300 -0.099 0.000 0.893 123 V CB 1.727 33.500 31.823 -0.084 0.000 0.999 123 V HN 0.820 nan 8.190 nan 0.000 0.426 124 N N 5.372 124.012 118.700 -0.100 0.000 2.444 124 N HA 0.495 5.235 4.740 0.001 0.000 0.262 124 N C -1.357 174.083 175.510 -0.117 0.000 0.974 124 N CA -0.367 52.626 53.050 -0.094 0.000 0.933 124 N CB 1.790 40.240 38.487 -0.062 0.000 1.137 124 N HN 0.466 nan 8.380 nan 0.000 0.498 125 V N 2.737 122.566 119.914 -0.141 0.000 2.435 125 V HA 0.399 4.519 4.120 0.001 0.000 0.290 125 V C 0.153 176.260 176.094 0.022 0.000 1.030 125 V CA -0.464 61.733 62.300 -0.173 0.000 0.881 125 V CB 1.604 33.124 31.823 -0.504 0.000 0.983 125 V HN 0.621 nan 8.190 nan 0.000 0.445 126 T N 3.852 118.404 114.554 -0.002 0.000 2.829 126 T HA 0.613 4.963 4.350 0.001 0.000 0.280 126 T C -0.422 174.264 174.700 -0.023 0.000 0.999 126 T CA -0.430 61.664 62.100 -0.010 0.000 0.983 126 T CB 1.800 70.644 68.868 -0.040 0.000 0.968 126 T HN 0.368 nan 8.240 nan 0.000 0.446 127 V N 3.591 123.447 119.914 -0.096 0.000 2.435 127 V HA 0.372 4.493 4.120 0.001 0.000 0.290 127 V C 0.389 176.369 176.094 -0.189 0.000 1.030 127 V CA -1.048 61.136 62.300 -0.193 0.000 0.881 127 V CB 1.356 32.859 31.823 -0.534 0.000 0.983 127 V HN 0.949 nan 8.190 nan 0.000 0.445 128 E N 2.649 122.788 120.200 -0.102 0.000 2.301 128 E HA 0.287 4.637 4.350 0.001 0.000 0.275 128 E C -1.012 175.574 176.600 -0.023 0.000 1.030 128 E CA -0.795 55.575 56.400 -0.048 0.000 0.852 128 E CB 1.115 30.811 29.700 -0.008 0.000 1.060 128 E HN 0.491 nan 8.360 nan 0.000 0.401 129 D N 3.474 123.885 120.400 0.018 0.000 2.344 129 D HA -0.009 4.631 4.640 0.001 0.000 0.253 129 D C -0.188 176.174 176.300 0.103 0.000 1.255 129 D CA 0.026 54.081 54.000 0.093 0.000 0.894 129 D CB 0.510 41.372 40.800 0.104 0.000 1.067 129 D HN 0.490 nan 8.370 nan 0.000 0.492 130 E N 2.226 122.504 120.200 0.131 0.000 2.384 130 E HA 0.159 4.509 4.350 0.001 0.000 0.266 130 E C -0.214 176.458 176.600 0.120 0.000 1.012 130 E CA -0.396 56.069 56.400 0.108 0.000 0.901 130 E CB 1.042 30.811 29.700 0.115 0.000 0.967 130 E HN 0.200 nan 8.360 nan 0.000 0.435 131 R N 1.718 122.264 120.500 0.077 0.000 2.491 131 R HA 0.127 4.467 4.340 0.001 0.000 0.283 131 R C 0.425 176.779 176.300 0.091 0.000 1.072 131 R CA 0.146 56.292 56.100 0.077 0.000 1.048 131 R CB 0.725 31.025 30.300 0.001 0.000 0.983 131 R HN 0.750 nan 8.270 nan 0.000 0.450 132 T N -0.982 113.675 114.554 0.172 0.000 2.923 132 T HA 0.226 4.576 4.350 0.001 0.000 0.281 132 T C 1.024 175.870 174.700 0.243 0.000 0.995 132 T CA -1.014 61.246 62.100 0.267 0.000 0.985 132 T CB 0.823 69.942 68.868 0.419 0.000 1.114 132 T HN 0.240 nan 8.240 nan 0.000 0.548 133 L N 1.024 122.430 121.223 0.304 0.000 2.599 133 L HA 0.217 4.557 4.340 0.001 0.000 0.230 133 L C 0.592 177.690 176.870 0.379 0.000 1.141 133 L CA 0.387 55.443 54.840 0.358 0.000 0.877 133 L CB -0.802 41.424 42.059 0.278 0.000 1.009 133 L HN 0.548 nan 8.230 nan 0.000 0.447 134 V N 1.545 121.556 119.914 0.161 0.000 2.529 134 V HA 0.056 4.177 4.120 0.001 0.000 0.292 134 V C 0.860 176.961 176.094 0.012 0.000 1.028 134 V CA -0.092 62.178 62.300 -0.049 0.000 1.074 134 V CB 0.513 32.155 31.823 -0.300 0.000 0.958 134 V HN 0.335 nan 8.190 nan 0.000 0.481 135 R N 3.924 124.368 120.500 -0.093 0.000 2.782 135 R HA 0.858 5.198 4.340 0.001 0.000 0.258 135 R C -0.312 175.899 176.300 -0.150 0.000 1.055 135 R CA -1.017 54.954 56.100 -0.215 0.000 1.065 135 R CB 1.795 31.878 30.300 -0.362 0.000 1.172 135 R HN 0.658 nan 8.270 nan 0.000 0.510 136 R N 1.345 121.752 120.500 -0.155 0.000 2.658 136 R HA 0.036 4.377 4.340 0.001 0.000 0.287 136 R C -1.370 174.871 176.300 -0.099 0.000 1.209 136 R CA -0.436 55.603 56.100 -0.102 0.000 1.046 136 R CB 0.619 30.875 30.300 -0.073 0.000 1.247 136 R HN 0.770 nan 8.270 nan 0.000 0.405 137 N N 3.513 122.160 118.700 -0.087 0.000 2.671 137 N HA -0.279 4.461 4.740 0.001 0.000 0.261 137 N C -0.035 175.418 175.510 -0.095 0.000 1.053 137 N CA 1.873 54.879 53.050 -0.073 0.000 0.732 137 N CB -0.973 37.484 38.487 -0.051 0.000 0.887 137 N HN 1.074 nan 8.380 nan 0.000 0.546 138 N N -3.768 114.852 118.700 -0.133 0.000 2.922 138 N HA -0.275 4.465 4.740 0.001 0.000 0.224 138 N C -0.468 174.873 175.510 -0.281 0.000 0.833 138 N CA 2.447 55.389 53.050 -0.178 0.000 1.103 138 N CB -1.648 36.777 38.487 -0.103 0.000 1.000 138 N HN 0.458 nan 8.380 nan 0.000 0.621 139 T N 0.003 114.431 114.554 -0.210 0.000 2.882 139 T HA 0.469 4.819 4.350 0.001 0.000 0.287 139 T C -0.086 174.450 174.700 -0.274 0.000 1.014 139 T CA -0.039 61.958 62.100 -0.172 0.000 1.049 139 T CB 0.442 69.281 68.868 -0.048 0.000 1.001 139 T HN 0.201 nan 8.240 nan 0.000 0.525 140 F N 1.323 121.280 119.950 0.011 0.000 2.415 140 F HA 0.424 4.951 4.527 0.001 0.000 0.348 140 F C 0.452 176.260 175.800 0.013 0.000 1.119 140 F CA -1.050 56.958 58.000 0.013 0.000 1.069 140 F CB 0.611 39.630 39.000 0.032 0.000 1.124 140 F HN 0.210 nan 8.300 nan 0.000 0.472 141 L N 2.790 124.113 121.223 0.166 0.000 2.436 141 L HA 0.350 4.690 4.340 0.001 0.000 0.265 141 L C 0.627 177.580 176.870 0.138 0.000 1.168 141 L CA -0.574 54.325 54.840 0.099 0.000 0.815 141 L CB 0.904 42.974 42.059 0.019 0.000 1.109 141 L HN 0.682 nan 8.230 nan 0.000 0.462 142 S N 1.029 116.802 115.700 0.122 0.000 2.669 142 S HA 0.206 4.677 4.470 0.001 0.000 0.270 142 S C 0.815 175.522 174.600 0.179 0.000 1.225 142 S CA -0.770 57.519 58.200 0.148 0.000 0.991 142 S CB 1.334 64.611 63.200 0.129 0.000 0.987 142 S HN 0.508 nan 8.310 nan 0.000 0.552 143 L N 0.472 121.843 121.223 0.247 0.000 2.129 143 L HA -0.025 4.315 4.340 0.001 0.000 0.212 143 L C 2.662 179.762 176.870 0.383 0.000 1.087 143 L CA 1.769 56.834 54.840 0.376 0.000 0.757 143 L CB -0.921 41.369 42.059 0.385 0.000 0.896 143 L HN 0.858 nan 8.230 nan 0.000 0.434 144 R N -0.470 120.190 120.500 0.267 0.000 2.153 144 R HA -0.071 4.270 4.340 0.001 0.000 0.218 144 R C 1.631 178.025 176.300 0.156 0.000 1.072 144 R CA 1.169 57.402 56.100 0.221 0.000 0.990 144 R CB -0.402 30.006 30.300 0.181 0.000 0.889 144 R HN 0.335 nan 8.270 nan 0.000 0.452 145 D N -0.768 119.701 120.400 0.115 0.000 2.277 145 D HA -0.053 4.587 4.640 0.001 0.000 0.208 145 D C 1.548 177.868 176.300 0.033 0.000 0.962 145 D CA 0.888 54.926 54.000 0.064 0.000 0.865 145 D CB 0.261 41.087 40.800 0.044 0.000 0.939 145 D HN 0.106 nan 8.370 nan 0.000 0.510 146 V N -0.141 119.779 119.914 0.009 0.000 2.374 146 V HA -0.066 4.054 4.120 0.001 0.000 0.241 146 V C 1.850 177.905 176.094 -0.065 0.000 1.034 146 V CA 0.987 63.213 62.300 -0.123 0.000 1.037 146 V CB -0.440 31.186 31.823 -0.329 0.000 0.682 146 V HN 0.014 nan 8.190 nan 0.000 0.463 147 F N 0.656 120.702 119.950 0.161 0.000 2.317 147 F HA 0.453 4.981 4.527 0.001 0.000 0.293 147 F C 1.923 177.807 175.800 0.139 0.000 1.085 147 F CA 0.832 58.911 58.000 0.131 0.000 1.390 147 F CB -0.933 38.047 39.000 -0.034 0.000 1.077 147 F HN 0.301 nan 8.300 nan 0.000 0.517 148 G N 0.902 109.865 108.800 0.273 0.000 2.574 148 G HA2 -0.359 3.601 3.960 0.001 0.000 0.286 148 G HA3 -0.359 3.601 3.960 0.001 0.000 0.286 148 G C 1.159 176.145 174.900 0.144 0.000 1.212 148 G CA 0.375 45.576 45.100 0.170 0.000 0.979 148 G HN 0.113 nan 8.290 nan 0.000 0.557 149 K N 1.064 121.527 120.400 0.105 0.000 2.360 149 K HA -0.074 4.246 4.320 0.001 0.000 0.201 149 K C 1.872 178.511 176.600 0.066 0.000 1.046 149 K CA 1.579 57.908 56.287 0.070 0.000 0.940 149 K CB -0.404 32.128 32.500 0.053 0.000 0.748 149 K HN 0.500 nan 8.250 nan 0.000 0.465 150 D N 0.307 120.775 120.400 0.113 0.000 2.348 150 D HA -0.075 4.566 4.640 0.001 0.000 0.216 150 D C 0.287 176.562 176.300 -0.042 0.000 0.970 150 D CA 0.278 54.325 54.000 0.079 0.000 0.889 150 D CB 0.015 40.932 40.800 0.194 0.000 0.912 150 D HN 0.015 nan 8.370 nan 0.000 0.524 151 L N 0.994 122.187 121.223 -0.049 0.000 2.264 151 L HA 0.361 4.701 4.340 0.001 0.000 0.289 151 L C -0.929 175.832 176.870 -0.182 0.000 1.044 151 L CA -0.479 54.239 54.840 -0.203 0.000 0.807 151 L CB 0.906 42.864 42.059 -0.168 0.000 1.192 151 L HN -0.286 nan 8.230 nan 0.000 0.425 152 I N 5.556 125.979 120.570 -0.244 0.000 2.433 152 I HA 0.374 4.544 4.170 0.001 0.000 0.292 152 I C -1.002 174.983 176.117 -0.220 0.000 1.001 152 I CA -0.140 61.070 61.300 -0.151 0.000 1.119 152 I CB 1.536 39.485 38.000 -0.086 0.000 1.289 152 I HN 0.411 nan 8.210 nan 0.000 0.438 153 Y N 3.871 124.173 120.300 0.004 0.000 2.361 153 Y HA 0.571 5.122 4.550 0.001 0.000 0.332 153 Y C 0.333 176.394 175.900 0.267 0.000 1.101 153 Y CA -0.437 57.737 58.100 0.124 0.000 1.137 153 Y CB 1.918 40.454 38.460 0.128 0.000 1.207 153 Y HN 0.381 nan 8.280 nan 0.000 0.463 154 T N 5.261 120.066 114.554 0.419 0.000 2.815 154 T HA 0.376 4.727 4.350 0.001 0.000 0.289 154 T C -1.152 173.556 174.700 0.014 0.000 1.000 154 T CA -0.540 61.690 62.100 0.215 0.000 0.958 154 T CB 0.576 69.456 68.868 0.020 0.000 0.944 154 T HN 0.372 nan 8.240 nan 0.000 0.442 155 L N 4.406 125.488 121.223 -0.235 0.000 2.307 155 L HA 0.622 4.962 4.340 0.001 0.000 0.282 155 L C -1.534 175.178 176.870 -0.264 0.000 1.051 155 L CA -0.355 54.190 54.840 -0.490 0.000 0.804 155 L CB 0.447 41.782 42.059 -1.207 0.000 1.197 155 L HN 0.567 nan 8.230 nan 0.000 0.431 156 Y N 4.832 125.216 120.300 0.141 0.000 2.393 156 Y HA 0.612 5.162 4.550 0.001 0.000 0.341 156 Y C -0.943 175.175 175.900 0.363 0.000 0.988 156 Y CA -0.380 57.872 58.100 0.253 0.000 1.078 156 Y CB 1.645 40.285 38.460 0.300 0.000 1.203 156 Y HN 0.551 nan 8.280 nan 0.000 0.453 157 Y N -0.044 120.460 120.300 0.339 0.000 2.482 157 Y HA 0.677 5.228 4.550 0.000 0.000 0.334 157 Y C -1.783 174.287 175.900 0.283 0.000 1.091 157 Y CA -2.428 55.716 58.100 0.073 0.000 1.027 157 Y CB 0.442 38.963 38.460 0.102 0.000 1.306 157 Y HN 0.652 nan 8.280 nan 0.000 0.446 158 W N 2.181 123.497 121.300 0.027 0.000 2.820 158 W HA 0.864 5.524 4.660 0.000 0.000 0.350 158 W C -0.922 175.451 176.519 -0.243 0.000 1.116 158 W CA -1.385 55.905 57.345 -0.092 0.000 1.146 158 W CB 1.415 30.796 29.460 -0.132 0.000 1.433 158 W HN 0.763 nan 8.180 nan 0.000 0.561 164 G N 1.250 110.039 108.800 -0.019 0.000 2.523 164 G HA2 0.683 4.643 3.960 0.001 0.000 0.291 164 G HA3 0.683 4.643 3.960 0.001 0.000 0.291 164 G C -2.169 172.744 174.900 0.022 0.000 1.450 164 G CA -0.786 44.312 45.100 -0.003 0.000 0.790 164 G HN 0.509 nan 8.290 nan 0.000 0.496 165 K N 0.576 120.976 120.400 0.001 0.000 2.761 165 K HA 0.568 4.888 4.320 0.001 0.000 0.257 165 K C -0.891 175.685 176.600 -0.041 0.000 1.053 165 K CA -0.554 55.749 56.287 0.026 0.000 1.035 165 K CB 0.612 33.105 32.500 -0.011 0.000 1.267 165 K HN 0.407 nan 8.250 nan 0.000 0.505 166 K N 0.686 120.954 120.400 -0.221 0.000 2.211 166 K HA 0.681 5.002 4.320 0.001 0.000 0.237 166 K C -0.184 176.182 176.600 -0.390 0.000 1.002 166 K CA -0.682 55.350 56.287 -0.425 0.000 0.885 166 K CB 1.597 33.579 32.500 -0.864 0.000 1.136 166 K HN 0.696 nan 8.250 nan 0.000 0.448 167 T N -2.878 111.554 114.554 -0.203 0.000 2.838 167 T HA 0.897 5.247 4.350 0.001 0.000 0.292 167 T C -1.229 173.548 174.700 0.127 0.000 1.113 167 T CA -0.885 61.157 62.100 -0.096 0.000 1.008 167 T CB 1.811 70.543 68.868 -0.227 0.000 1.259 167 T HN 0.642 nan 8.240 nan 0.000 0.520 168 A N 0.662 123.533 122.820 0.086 0.000 2.601 168 A HA 0.808 5.128 4.320 0.001 0.000 0.291 168 A C -1.571 176.148 177.584 0.225 0.000 1.075 168 A CA -1.043 51.107 52.037 0.188 0.000 0.671 168 A CB 1.451 20.604 19.000 0.255 0.000 1.277 168 A HN 0.902 nan 8.150 nan 0.000 0.417 169 K N -0.059 120.490 120.400 0.248 0.000 2.464 169 K HA 0.775 5.095 4.320 0.001 0.000 0.253 169 K C -1.302 175.364 176.600 0.109 0.000 0.933 169 K CA -0.499 55.922 56.287 0.223 0.000 0.801 169 K CB 2.464 35.021 32.500 0.096 0.000 1.271 169 K HN 0.758 nan 8.250 nan 0.000 0.430 170 T N 0.541 115.080 114.554 -0.026 0.000 2.956 170 T HA 0.251 4.602 4.350 0.001 0.000 0.312 170 T C -1.189 173.439 174.700 -0.119 0.000 1.151 170 T CA -0.810 61.160 62.100 -0.215 0.000 1.024 170 T CB 0.696 69.158 68.868 -0.677 0.000 1.140 170 T HN 0.697 nan 8.240 nan 0.000 0.473 171 N N 1.918 120.568 118.700 -0.084 0.000 2.376 171 N HA 0.248 4.989 4.740 0.001 0.000 0.249 171 N C 0.254 175.754 175.510 -0.017 0.000 1.140 171 N CA -0.325 52.706 53.050 -0.032 0.000 0.870 171 N CB 0.357 38.832 38.487 -0.020 0.000 1.124 171 N HN 0.730 nan 8.380 nan 0.000 0.505 172 T N -3.644 110.880 114.554 -0.050 0.000 2.572 172 T HA 0.396 4.746 4.350 0.001 0.000 0.274 172 T C -0.179 174.485 174.700 -0.059 0.000 0.949 172 T CA -0.650 61.426 62.100 -0.040 0.000 1.126 172 T CB 0.477 69.290 68.868 -0.093 0.000 1.478 172 T HN -0.109 nan 8.240 nan 0.000 0.492 173 N N 0.390 119.005 118.700 -0.142 0.000 2.187 173 N HA 0.361 5.101 4.740 0.001 0.000 0.212 173 N C -1.054 174.270 175.510 -0.311 0.000 1.152 173 N CA -0.083 52.806 53.050 -0.270 0.000 0.872 173 N CB 0.523 38.891 38.487 -0.198 0.000 1.025 173 N HN 0.477 nan 8.380 nan 0.000 0.514 174 E N -0.457 119.536 120.200 -0.344 0.000 2.288 174 E HA 0.500 4.850 4.350 0.001 0.000 0.268 174 E C -1.173 175.183 176.600 -0.407 0.000 0.885 174 E CA -0.512 55.732 56.400 -0.260 0.000 0.767 174 E CB 1.489 31.107 29.700 -0.138 0.000 1.220 174 E HN -0.055 nan 8.360 nan 0.000 0.427 175 F N 1.244 121.115 119.950 -0.132 0.000 2.561 175 F HA 0.601 5.128 4.527 0.001 0.000 0.321 175 F C -0.775 174.923 175.800 -0.169 0.000 1.065 175 F CA -1.089 56.827 58.000 -0.140 0.000 0.934 175 F CB 1.292 40.186 39.000 -0.176 0.000 1.215 175 F HN 0.221 nan 8.300 nan 0.000 0.471 176 L N 5.027 126.273 121.223 0.039 0.000 2.427 176 L HA 0.611 4.951 4.340 0.001 0.000 0.264 176 L C -0.854 175.963 176.870 -0.088 0.000 0.989 176 L CA -0.319 54.491 54.840 -0.049 0.000 0.865 176 L CB 0.720 42.753 42.059 -0.042 0.000 1.209 176 L HN 0.547 nan 8.230 nan 0.000 0.430 177 I N -0.758 119.696 120.570 -0.193 0.000 2.750 177 I HA 0.567 4.737 4.170 0.001 0.000 0.308 177 I C -0.763 175.219 176.117 -0.225 0.000 1.016 177 I CA -0.767 60.376 61.300 -0.262 0.000 1.098 177 I CB 1.878 39.507 38.000 -0.619 0.000 1.279 177 I HN 0.341 nan 8.210 nan 0.000 0.454 178 D N 4.700 125.008 120.400 -0.153 0.000 2.352 178 D HA 0.293 4.933 4.640 0.001 0.000 0.245 178 D C -0.137 176.053 176.300 -0.182 0.000 1.224 178 D CA 0.135 54.069 54.000 -0.110 0.000 0.879 178 D CB 1.735 42.520 40.800 -0.025 0.000 1.057 178 D HN 0.488 nan 8.370 nan 0.000 0.491 179 V N 0.392 120.156 119.914 -0.251 0.000 2.539 179 V HA 0.317 4.438 4.120 0.001 0.000 0.292 179 V C 0.390 176.445 176.094 -0.066 0.000 1.045 179 V CA -1.013 61.030 62.300 -0.429 0.000 0.945 179 V CB 2.189 33.679 31.823 -0.556 0.000 0.993 179 V HN 0.269 nan 8.190 nan 0.000 0.464 180 D N 3.406 123.906 120.400 0.166 0.000 2.346 180 D HA 0.034 4.674 4.640 0.001 0.000 0.260 180 D C 0.190 176.605 176.300 0.191 0.000 1.252 180 D CA 0.000 54.127 54.000 0.212 0.000 0.895 180 D CB 0.867 41.837 40.800 0.284 0.000 1.097 180 D HN 0.759 nan 8.370 nan 0.000 0.489 181 K N 3.036 123.498 120.400 0.104 0.000 2.062 181 K HA 0.162 4.482 4.320 0.001 0.000 0.251 181 K C 0.622 177.274 176.600 0.087 0.000 1.113 181 K CA 0.166 56.504 56.287 0.085 0.000 1.096 181 K CB -0.275 32.256 32.500 0.052 0.000 1.099 181 K HN 0.648 nan 8.250 nan 0.000 0.350 182 G N 2.583 111.447 108.800 0.106 0.000 4.378 182 G HA2 -0.055 3.906 3.960 0.001 0.000 0.191 182 G HA3 -0.055 3.906 3.960 0.001 0.000 0.191 182 G C -0.420 174.519 174.900 0.064 0.000 0.748 182 G CA -0.343 44.801 45.100 0.074 0.000 0.826 182 G HN 0.462 nan 8.290 nan 0.000 0.464 183 E N 0.198 120.457 120.200 0.099 0.000 2.446 183 E HA 0.459 4.809 4.350 0.001 0.000 0.276 183 E C -1.383 175.266 176.600 0.082 0.000 0.969 183 E CA -0.762 55.655 56.400 0.030 0.000 0.800 183 E CB 1.411 31.048 29.700 -0.105 0.000 1.341 183 E HN 0.041 nan 8.360 nan 0.000 0.460 184 N N 1.339 120.033 118.700 -0.009 0.000 2.462 184 N HA 0.215 4.956 4.740 0.001 0.000 0.242 184 N C -0.807 174.625 175.510 -0.130 0.000 1.010 184 N CA -0.116 52.937 53.050 0.005 0.000 0.939 184 N CB -0.042 38.438 38.487 -0.012 0.000 1.127 184 N HN 0.201 nan 8.380 nan 0.000 0.509 185 Y N 0.245 120.390 120.300 -0.258 0.000 2.299 185 Y HA 0.293 4.843 4.550 0.001 0.000 0.335 185 Y C 0.993 176.276 175.900 -1.028 0.000 1.287 185 Y CA -0.360 57.420 58.100 -0.534 0.000 1.424 185 Y CB 0.841 39.024 38.460 -0.462 0.000 1.326 185 Y HN 0.317 nan 8.280 nan 0.000 0.567 186 c N 1.656 119.435 118.600 -1.369 0.000 2.667 186 c HA 0.744 5.314 4.570 0.001 0.000 0.323 186 c C -0.823 171.941 174.090 -2.211 0.000 1.214 186 c CA -1.009 54.261 56.329 -1.766 0.000 1.721 186 c CB 0.655 42.093 42.510 -1.787 0.000 2.275 186 c HN 0.613 nan 8.230 nan 0.000 0.491 187 F N 0.342 119.726 119.950 -0.942 0.000 2.706 187 F HA 0.800 5.327 4.527 0.001 0.000 0.328 187 F C 0.216 175.861 175.800 -0.259 0.000 1.123 187 F CA -0.743 56.905 58.000 -0.587 0.000 0.978 187 F CB 1.266 39.989 39.000 -0.461 0.000 1.404 187 F HN 0.494 nan 8.300 nan 0.000 0.497 188 S N 0.615 116.436 115.700 0.203 0.000 2.674 188 S HA 0.528 4.998 4.470 0.001 0.000 0.321 188 S C -1.717 173.066 174.600 0.305 0.000 0.934 188 S CA -0.645 57.710 58.200 0.259 0.000 0.827 188 S CB 0.384 63.801 63.200 0.361 0.000 1.041 188 S HN 1.262 nan 8.310 nan 0.000 0.470 189 V N 2.615 122.668 119.914 0.231 0.000 3.103 189 V HA 0.927 5.047 4.120 0.001 0.000 0.318 189 V C -0.668 175.618 176.094 0.319 0.000 1.114 189 V CA -0.429 62.027 62.300 0.260 0.000 1.020 189 V CB 1.844 33.782 31.823 0.192 0.000 1.085 189 V HN 0.998 nan 8.190 nan 0.000 0.446 190 Q N 0.915 120.927 119.800 0.352 0.000 2.315 190 Q HA 0.756 5.097 4.340 0.001 0.000 0.273 190 Q C -1.021 175.110 176.000 0.219 0.000 1.053 190 Q CA -0.568 55.400 55.803 0.274 0.000 0.817 190 Q CB 2.240 31.159 28.738 0.300 0.000 1.326 190 Q HN 1.390 nan 8.270 nan 0.000 0.423 191 A N 2.490 125.353 122.820 0.071 0.000 2.309 191 A HA 0.733 5.054 4.320 0.001 0.000 0.298 191 A C -0.996 176.454 177.584 -0.223 0.000 1.165 191 A CA -0.354 51.526 52.037 -0.261 0.000 0.821 191 A CB 0.999 19.817 19.000 -0.304 0.000 1.102 191 A HN 0.448 nan 8.150 nan 0.000 0.500 192 V N 3.559 123.294 119.914 -0.300 0.000 2.760 192 V HA 0.376 4.496 4.120 0.001 0.000 0.309 192 V C -0.788 175.138 176.094 -0.280 0.000 1.077 192 V CA -0.448 61.723 62.300 -0.214 0.000 0.910 192 V CB 1.911 33.670 31.823 -0.107 0.000 1.008 192 V HN 0.735 nan 8.190 nan 0.000 0.424 193 I N 5.624 126.033 120.570 -0.269 0.000 2.405 193 I HA 0.302 4.472 4.170 0.001 0.000 0.280 193 I C -1.787 174.242 176.117 -0.147 0.000 1.027 193 I CA -2.022 59.115 61.300 -0.271 0.000 1.161 193 I CB 1.641 39.416 38.000 -0.376 0.000 1.300 193 I HN 0.401 nan 8.210 nan 0.000 0.463 194 P HA -0.126 nan 4.420 nan 0.000 0.215 194 P C 1.613 178.893 177.300 -0.034 0.000 1.157 194 P CA 1.372 64.439 63.100 -0.054 0.000 0.868 194 P CB 0.314 31.992 31.700 -0.038 0.000 0.788 195 S N -0.849 114.839 115.700 -0.021 0.000 2.420 195 S HA -0.136 4.335 4.470 0.001 0.000 0.237 195 S C 1.101 175.702 174.600 0.001 0.000 1.023 195 S CA 0.988 59.192 58.200 0.006 0.000 0.991 195 S CB -0.765 62.460 63.200 0.042 0.000 0.792 195 S HN 0.180 nan 8.310 nan 0.000 0.488 196 R N 0.991 121.476 120.500 -0.024 0.000 2.726 196 R HA 0.287 4.627 4.340 0.001 0.000 0.272 196 R C 0.651 176.938 176.300 -0.022 0.000 1.097 196 R CA 0.772 56.856 56.100 -0.026 0.000 1.198 196 R CB 0.093 30.356 30.300 -0.062 0.000 1.114 196 R HN 0.314 nan 8.270 nan 0.000 0.550 197 T N -2.691 111.854 114.554 -0.016 0.000 3.186 197 T HA 0.134 4.484 4.350 0.001 0.000 0.292 197 T C -0.230 174.465 174.700 -0.009 0.000 0.915 197 T CA -0.380 61.714 62.100 -0.010 0.000 0.902 197 T CB 0.527 69.394 68.868 -0.001 0.000 1.192 197 T HN 0.302 nan 8.240 nan 0.000 0.563 198 V N 2.203 122.107 119.914 -0.016 0.000 2.623 198 V HA 0.510 4.630 4.120 0.001 0.000 0.304 198 V C -1.119 174.957 176.094 -0.030 0.000 1.054 198 V CA -0.654 61.639 62.300 -0.012 0.000 0.882 198 V CB 1.297 33.117 31.823 -0.005 0.000 1.002 198 V HN 0.371 nan 8.190 nan 0.000 0.424 199 N N 4.380 123.065 118.700 -0.026 0.000 2.714 199 N HA -0.202 4.538 4.740 0.001 0.000 0.252 199 N C 1.253 176.715 175.510 -0.080 0.000 1.014 199 N CA 1.351 54.375 53.050 -0.043 0.000 0.735 199 N CB -0.475 37.989 38.487 -0.039 0.000 0.924 199 N HN 0.959 nan 8.380 nan 0.000 0.540 200 R N -0.849 119.607 120.500 -0.072 0.000 2.275 200 R HA 0.088 4.428 4.340 0.001 0.000 0.199 200 R C 0.006 176.239 176.300 -0.111 0.000 0.989 200 R CA 0.666 56.704 56.100 -0.102 0.000 1.016 200 R CB 0.293 30.549 30.300 -0.073 0.000 0.918 200 R HN 0.119 nan 8.270 nan 0.000 0.473 201 K N 1.275 121.629 120.400 -0.077 0.000 2.422 201 K HA 0.239 4.560 4.320 0.001 0.000 0.251 201 K C -0.871 175.703 176.600 -0.043 0.000 0.933 201 K CA -0.634 55.620 56.287 -0.056 0.000 0.798 201 K CB 2.365 34.858 32.500 -0.012 0.000 1.238 201 K HN 0.123 nan 8.250 nan 0.000 0.428 202 S N 0.233 115.913 115.700 -0.032 0.000 2.713 202 S HA 0.389 4.859 4.470 0.001 0.000 0.283 202 S C 0.073 174.689 174.600 0.026 0.000 1.161 202 S CA -0.699 57.496 58.200 -0.008 0.000 0.999 202 S CB 1.113 64.310 63.200 -0.004 0.000 1.039 202 S HN 0.449 nan 8.310 nan 0.000 0.548 203 T N 2.133 116.703 114.554 0.027 0.000 2.926 203 T HA 0.207 4.557 4.350 0.001 0.000 0.307 203 T C -0.535 174.200 174.700 0.058 0.000 1.059 203 T CA -0.153 61.965 62.100 0.030 0.000 1.122 203 T CB -0.277 68.604 68.868 0.022 0.000 0.972 203 T HN 0.669 nan 8.240 nan 0.000 0.545 204 D N 1.709 122.138 120.400 0.048 0.000 2.424 204 D HA 0.296 4.936 4.640 0.001 0.000 0.244 204 D C 0.828 177.179 176.300 0.085 0.000 1.134 204 D CA -0.099 53.947 54.000 0.077 0.000 0.881 204 D CB 0.442 41.245 40.800 0.005 0.000 1.191 204 D HN 0.531 nan 8.370 nan 0.000 0.445 205 S N 1.941 117.715 115.700 0.122 0.000 2.612 205 S HA 0.265 4.736 4.470 0.001 0.000 0.253 205 S C -2.359 172.303 174.600 0.103 0.000 1.346 205 S CA -1.179 57.087 58.200 0.111 0.000 0.976 205 S CB 0.250 63.527 63.200 0.127 0.000 0.949 205 S HN 0.141 nan 8.310 nan 0.000 0.584 206 P HA 0.286 nan 4.420 nan 0.000 0.276 206 P C -0.909 176.459 177.300 0.113 0.000 1.230 206 P CA -0.559 62.595 63.100 0.091 0.000 0.776 206 P CB 0.537 32.285 31.700 0.080 0.000 0.888 207 V N 4.167 124.158 119.914 0.129 0.000 2.585 207 V HA 0.030 4.150 4.120 0.001 0.000 0.296 207 V C 0.699 176.838 176.094 0.075 0.000 1.035 207 V CA 0.687 63.077 62.300 0.150 0.000 1.084 207 V CB -0.141 31.832 31.823 0.250 0.000 0.953 207 V HN 0.495 nan 8.190 nan 0.000 0.483 208 E N 2.973 123.166 120.200 -0.012 0.000 2.224 208 E HA 0.478 4.828 4.350 0.001 0.000 0.265 208 E C -1.196 175.217 176.600 -0.310 0.000 0.878 208 E CA -0.296 56.075 56.400 -0.048 0.000 0.759 208 E CB 1.936 31.665 29.700 0.048 0.000 1.164 208 E HN 0.705 nan 8.360 nan 0.000 0.414 209 c N 2.615 121.098 118.600 -0.195 0.000 2.614 209 c HA 0.526 5.096 4.570 0.001 0.000 0.320 209 c C 0.463 174.539 174.090 -0.023 0.000 1.200 209 c CA -0.821 55.335 56.329 -0.288 0.000 1.700 209 c CB 0.927 43.334 42.510 -0.172 0.000 2.275 209 c HN 0.672 nan 8.230 nan 0.000 0.492 210 M N 2.464 122.059 119.600 -0.009 0.000 2.188 210 M HA 0.330 4.810 4.480 0.001 0.000 0.354 210 M C 0.865 177.250 176.300 0.143 0.000 1.342 210 M CA 0.411 55.871 55.300 0.268 0.000 1.117 210 M CB 0.447 33.203 32.600 0.260 0.000 1.670 210 M HN 0.985 nan 8.290 nan 0.000 0.466 211 G N 0.000 108.894 108.800 0.157 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 211 G CA 0.000 45.154 45.100 0.090 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925