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 3gz6_1_A DATA FIRST_RESID 18 DATA SEQUENCE QLLTVDAVLF TYHDQQLKVL LVQRSNHPFL GLWGLPGGFI DETCDESLEQ DATA SEQUENCE TVLRKLAEKT AVVPPYIEQL CTVGNNSRDA RGWSVTVCYT ALMSYQACQI DATA SEQUENCE QIASVSDVKW WPLADVLQMP LAFDHLQLIE QARERLTQKA LYSLVPGFAL DATA SEQUENCE SEPFTLPELQ HVHEVLLGKP IQGKSFRRRV EQADLLIDTG LKRTERGRPA DATA SEQUENCE NLYCLKPDTA SYRFLRNLE 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 176.041 176.000 0.068 0.000 1.003 18 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 18 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 19 L N -0.715 120.567 121.223 0.098 0.000 4.800 19 L HA -0.127 4.213 4.340 -0.000 0.000 0.400 19 L C -0.625 176.396 176.870 0.251 0.000 0.857 19 L CA 1.385 56.316 54.840 0.151 0.000 1.908 19 L CB -1.362 40.751 42.059 0.091 0.000 1.598 19 L HN 0.449 nan 8.230 nan 0.000 0.593 20 L N 0.321 121.665 121.223 0.202 0.000 2.476 20 L HA 0.641 4.981 4.340 -0.000 0.000 0.255 20 L C 0.672 177.620 176.870 0.130 0.000 1.218 20 L CA 1.209 56.137 54.840 0.146 0.000 0.819 20 L CB 0.942 43.065 42.059 0.106 0.000 1.119 20 L HN 0.251 nan 8.230 nan 0.000 0.485 21 T N 1.116 115.675 114.554 0.009 0.000 2.903 21 T HA 0.668 5.018 4.350 -0.000 0.000 0.299 21 T C -1.593 173.075 174.700 -0.054 0.000 1.093 21 T CA -0.421 61.611 62.100 -0.113 0.000 1.002 21 T CB 1.435 70.160 68.868 -0.237 0.000 1.127 21 T HN 0.382 nan 8.240 nan 0.000 0.488 22 V N 3.912 123.787 119.914 -0.065 0.000 2.409 22 V HA 0.504 4.623 4.120 -0.000 0.000 0.290 22 V C -0.871 175.203 176.094 -0.033 0.000 1.017 22 V CA -0.879 61.422 62.300 0.001 0.000 0.841 22 V CB 1.669 33.506 31.823 0.023 0.000 1.003 22 V HN 0.814 nan 8.190 nan 0.000 0.426 23 D N 2.791 123.182 120.400 -0.015 0.000 2.449 23 D HA 0.912 5.552 4.640 -0.000 0.000 0.250 23 D C -0.209 176.088 176.300 -0.006 0.000 1.050 23 D CA -0.263 53.697 54.000 -0.066 0.000 1.024 23 D CB 2.271 42.962 40.800 -0.181 0.000 1.218 23 D HN 0.783 nan 8.370 nan 0.000 0.566 24 A N 0.105 122.889 122.820 -0.060 0.000 2.459 24 A HA 0.523 4.843 4.320 -0.000 0.000 0.296 24 A C -1.292 176.230 177.584 -0.103 0.000 1.039 24 A CA -0.659 51.359 52.037 -0.033 0.000 0.698 24 A CB 1.270 20.248 19.000 -0.037 0.000 1.261 24 A HN 0.254 nan 8.150 nan 0.000 0.405 25 V N 3.046 122.883 119.914 -0.129 0.000 2.353 25 V HA 0.364 4.484 4.120 -0.000 0.000 0.264 25 V C -0.388 175.487 176.094 -0.364 0.000 1.049 25 V CA -0.185 61.942 62.300 -0.288 0.000 0.896 25 V CB 0.695 32.317 31.823 -0.336 0.000 1.025 25 V HN 0.731 nan 8.190 nan 0.000 0.475 26 L N 6.947 127.995 121.223 -0.291 0.000 2.298 26 L HA 0.682 5.022 4.340 -0.000 0.000 0.284 26 L C -0.881 176.031 176.870 0.069 0.000 1.013 26 L CA 0.258 55.054 54.840 -0.073 0.000 0.824 26 L CB 0.711 42.789 42.059 0.032 0.000 1.221 26 L HN 0.357 nan 8.230 nan 0.000 0.418 27 F N 3.014 123.164 119.950 0.332 0.000 2.450 27 F HA 0.838 5.365 4.527 -0.000 0.000 0.328 27 F C 0.819 176.764 175.800 0.242 0.000 1.068 27 F CA -0.374 57.809 58.000 0.305 0.000 1.007 27 F CB 2.102 41.208 39.000 0.176 0.000 1.251 27 F HN 0.551 nan 8.300 nan 0.000 0.492 28 T N 0.035 114.747 114.554 0.263 0.000 2.711 28 T HA 0.466 4.816 4.350 -0.000 0.000 0.302 28 T C -2.355 172.353 174.700 0.013 0.000 1.373 28 T CA -0.518 61.590 62.100 0.014 0.000 1.000 28 T CB 0.879 69.532 68.868 -0.358 0.000 1.483 28 T HN 0.466 nan 8.240 nan 0.000 0.499 29 Y N 1.687 121.898 120.300 -0.149 0.000 2.373 29 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 29 Y C -1.128 174.678 175.900 -0.157 0.000 0.979 29 Y CA -0.527 57.486 58.100 -0.146 0.000 1.080 29 Y CB 1.403 39.797 38.460 -0.110 0.000 1.190 29 Y HN 0.933 nan 8.280 nan 0.000 0.446 30 H N 4.897 123.438 119.070 -0.881 0.000 3.087 30 H HA 0.308 4.864 4.556 -0.000 0.000 0.348 30 H C -1.277 173.567 175.328 -0.807 0.000 1.092 30 H CA -0.721 54.794 56.048 -0.888 0.000 1.285 30 H CB 1.017 29.989 29.762 -1.315 0.000 1.875 30 H HN 0.731 nan 8.280 nan 0.000 0.512 31 D N 4.782 124.511 120.400 -1.118 0.000 2.737 31 D HA -0.190 4.450 4.640 -0.000 0.000 0.243 31 D C -0.465 175.474 176.300 -0.602 0.000 1.109 31 D CA 1.191 54.728 54.000 -0.772 0.000 0.702 31 D CB -1.094 39.320 40.800 -0.644 0.000 1.068 31 D HN 0.918 nan 8.370 nan 0.000 0.432 32 Q N -1.928 117.454 119.800 -0.696 0.000 2.435 32 Q HA -0.304 4.036 4.340 -0.000 0.000 0.312 32 Q C 0.247 176.033 176.000 -0.357 0.000 1.333 32 Q CA 1.690 57.236 55.803 -0.429 0.000 0.883 32 Q CB -1.298 27.318 28.738 -0.204 0.000 1.170 32 Q HN 0.817 nan 8.270 nan 0.000 0.443 33 Q N -1.645 117.786 119.800 -0.615 0.000 2.527 33 Q HA 0.641 4.981 4.340 -0.000 0.000 0.280 33 Q C -1.250 174.638 176.000 -0.187 0.000 0.977 33 Q CA -1.143 54.515 55.803 -0.241 0.000 0.837 33 Q CB 1.034 29.658 28.738 -0.190 0.000 1.454 33 Q HN 0.151 nan 8.270 nan 0.000 0.387 34 L N 1.941 123.163 121.223 -0.002 0.000 2.380 34 L HA 0.457 4.797 4.340 -0.000 0.000 0.273 34 L C -0.092 176.811 176.870 0.055 0.000 1.138 34 L CA -0.361 54.501 54.840 0.036 0.000 0.832 34 L CB 0.280 42.330 42.059 -0.015 0.000 1.124 34 L HN 0.546 nan 8.230 nan 0.000 0.454 35 K N 2.727 123.185 120.400 0.096 0.000 2.350 35 K HA 0.757 5.076 4.320 -0.000 0.000 0.241 35 K C -1.102 175.814 176.600 0.526 0.000 0.994 35 K CA -0.808 55.621 56.287 0.236 0.000 0.839 35 K CB 2.886 35.445 32.500 0.099 0.000 1.244 35 K HN 0.327 nan 8.250 nan 0.000 0.443 36 V N 1.350 121.663 119.914 0.665 0.000 2.841 36 V HA 0.365 4.485 4.120 -0.000 0.000 0.310 36 V C -1.441 174.943 176.094 0.484 0.000 1.090 36 V CA -1.129 61.531 62.300 0.599 0.000 0.930 36 V CB 1.967 33.997 31.823 0.346 0.000 1.014 36 V HN 0.661 nan 8.190 nan 0.000 0.425 37 L N 6.926 128.229 121.223 0.134 0.000 2.315 37 L HA 0.517 4.857 4.340 -0.000 0.000 0.283 37 L C -0.615 176.238 176.870 -0.029 0.000 1.089 37 L CA 0.628 55.299 54.840 -0.281 0.000 0.833 37 L CB 0.284 41.955 42.059 -0.646 0.000 1.170 37 L HN 0.661 nan 8.230 nan 0.000 0.442 38 L N 5.388 126.689 121.223 0.129 0.000 2.334 38 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 38 L C -0.869 176.284 176.870 0.471 0.000 1.013 38 L CA -1.026 53.973 54.840 0.265 0.000 0.816 38 L CB 2.146 44.320 42.059 0.192 0.000 1.278 38 L HN 0.229 nan 8.230 nan 0.000 0.431 39 V N 1.769 121.961 119.914 0.463 0.000 2.531 39 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 39 V C -0.308 175.859 176.094 0.121 0.000 1.034 39 V CA -0.608 61.885 62.300 0.321 0.000 0.865 39 V CB 1.789 33.683 31.823 0.118 0.000 0.995 39 V HN 0.741 nan 8.190 nan 0.000 0.424 40 Q N 3.922 123.501 119.800 -0.367 0.000 2.296 40 Q HA 0.338 4.678 4.340 -0.000 0.000 0.262 40 Q C 0.035 175.819 176.000 -0.360 0.000 0.981 40 Q CA -0.440 54.880 55.803 -0.805 0.000 0.905 40 Q CB 0.685 28.594 28.738 -1.382 0.000 1.186 40 Q HN 0.584 nan 8.270 nan 0.000 0.399 41 R N 1.487 121.828 120.500 -0.264 0.000 2.522 41 R HA -0.022 4.317 4.340 -0.000 0.000 0.284 41 R C 1.015 177.228 176.300 -0.145 0.000 1.032 41 R CA 0.517 56.535 56.100 -0.137 0.000 1.049 41 R CB 0.367 30.614 30.300 -0.089 0.000 0.956 41 R HN 0.739 nan 8.270 nan 0.000 0.422 42 S N 1.082 116.732 115.700 -0.083 0.000 2.575 42 S HA 0.058 4.527 4.470 -0.000 0.000 0.215 42 S C 0.277 174.853 174.600 -0.040 0.000 0.966 42 S CA -0.226 57.933 58.200 -0.068 0.000 0.911 42 S CB 0.122 63.300 63.200 -0.037 0.000 0.780 42 S HN 0.519 nan 8.310 nan 0.000 0.514 43 N N 0.140 118.827 118.700 -0.021 0.000 2.381 43 N HA 0.514 5.254 4.740 -0.000 0.000 0.294 43 N C -1.203 174.302 175.510 -0.008 0.000 1.216 43 N CA -0.699 52.367 53.050 0.028 0.000 0.803 43 N CB 0.879 39.428 38.487 0.102 0.000 1.372 43 N HN 0.161 nan 8.380 nan 0.000 0.500 44 H N -0.188 118.904 119.070 0.038 0.000 2.547 44 H HA 0.292 4.848 4.556 -0.000 0.000 0.362 44 H C -1.634 173.755 175.328 0.101 0.000 1.181 44 H CA -0.707 55.357 56.048 0.027 0.000 1.376 44 H CB 0.519 30.277 29.762 -0.007 0.000 1.488 44 H HN 0.416 nan 8.280 nan 0.000 0.583 45 P HA 0.049 nan 4.420 nan 0.000 0.279 45 P C -0.503 176.813 177.300 0.026 0.000 1.282 45 P CA -0.415 62.748 63.100 0.106 0.000 0.788 45 P CB 0.569 32.288 31.700 0.030 0.000 1.139 46 F N -4.120 115.739 119.950 -0.152 0.000 3.090 46 F HA -0.209 4.318 4.527 -0.000 0.000 0.282 46 F C 0.939 176.568 175.800 -0.285 0.000 0.923 46 F CA 0.108 57.960 58.000 -0.247 0.000 0.977 46 F CB -2.300 36.486 39.000 -0.358 0.000 0.954 46 F HN 0.170 nan 8.300 nan 0.000 0.695 47 L N 0.809 121.852 121.223 -0.301 0.000 2.540 47 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 47 L C 1.361 178.090 176.870 -0.236 0.000 1.212 47 L CA 1.232 55.884 54.840 -0.313 0.000 0.893 47 L CB 0.649 42.386 42.059 -0.536 0.000 1.138 47 L HN 0.622 nan 8.230 nan 0.000 0.491 48 G N 3.434 112.096 108.800 -0.231 0.000 2.176 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 48 G C -0.298 174.426 174.900 -0.294 0.000 0.979 48 G CA 0.150 45.091 45.100 -0.265 0.000 0.641 48 G HN 0.581 nan 8.290 nan 0.000 0.530 49 L N 0.236 121.324 121.223 -0.226 0.000 2.375 49 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 49 L C 0.302 177.028 176.870 -0.240 0.000 1.107 49 L CA -1.280 53.452 54.840 -0.180 0.000 0.806 49 L CB 0.379 42.368 42.059 -0.117 0.000 1.146 49 L HN 0.185 nan 8.230 nan 0.000 0.447 50 W N 3.568 124.791 121.300 -0.128 0.000 2.272 50 W HA 0.579 5.239 4.660 -0.000 0.000 0.318 50 W C 0.633 177.073 176.519 -0.132 0.000 1.255 50 W CA 0.329 57.599 57.345 -0.126 0.000 1.200 50 W CB 1.268 30.587 29.460 -0.234 0.000 1.170 50 W HN 0.674 nan 8.180 nan 0.000 0.549 51 G N 1.690 110.626 108.800 0.226 0.000 2.788 51 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 51 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 51 G C -1.539 173.536 174.900 0.292 0.000 1.392 51 G CA -1.205 44.044 45.100 0.247 0.000 0.810 51 G HN 0.378 nan 8.290 nan 0.000 0.508 52 L N 1.240 122.680 121.223 0.361 0.000 2.452 52 L HA 0.294 4.634 4.340 -0.000 0.000 0.267 52 L C -1.859 175.044 176.870 0.055 0.000 1.188 52 L CA -1.433 53.449 54.840 0.070 0.000 0.821 52 L CB 0.858 42.801 42.059 -0.193 0.000 1.102 52 L HN 0.244 nan 8.230 nan 0.000 0.470 53 P HA 0.304 nan 4.420 nan 0.000 0.268 53 P C -0.107 177.165 177.300 -0.046 0.000 1.205 53 P CA 0.036 63.125 63.100 -0.018 0.000 0.771 53 P CB 1.017 32.685 31.700 -0.052 0.000 0.858 54 G N -0.115 108.657 108.800 -0.047 0.000 2.327 54 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 54 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 54 G C -0.985 173.855 174.900 -0.100 0.000 1.290 54 G CA 0.124 45.178 45.100 -0.076 0.000 0.857 54 G HN 0.814 nan 8.290 nan 0.000 0.520 55 G N -1.958 106.747 108.800 -0.158 0.000 2.327 55 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 55 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 55 G C -1.065 173.686 174.900 -0.248 0.000 1.290 55 G CA -0.549 44.392 45.100 -0.266 0.000 0.857 55 G HN 0.924 nan 8.290 nan 0.000 0.520 56 F N 0.211 120.168 119.950 0.011 0.000 2.440 56 F HA 0.577 5.104 4.527 -0.000 0.000 0.323 56 F C 1.473 177.276 175.800 0.004 0.000 1.192 56 F CA -0.283 57.722 58.000 0.009 0.000 1.252 56 F CB 0.506 39.513 39.000 0.011 0.000 1.214 56 F HN 0.221 nan 8.300 nan 0.000 0.578 57 I N 1.167 121.874 120.570 0.228 0.000 2.581 57 I HA 0.089 4.259 4.170 -0.000 0.000 0.288 57 I C -0.319 175.858 176.117 0.101 0.000 1.047 57 I CA -0.127 61.244 61.300 0.119 0.000 1.374 57 I CB 0.778 38.832 38.000 0.091 0.000 1.423 57 I HN 0.438 nan 8.210 nan 0.000 0.549 58 D N 5.589 126.025 120.400 0.061 0.000 2.454 58 D HA 0.141 4.781 4.640 -0.000 0.000 0.247 58 D C 0.572 176.886 176.300 0.023 0.000 1.129 58 D CA -0.343 53.681 54.000 0.040 0.000 0.877 58 D CB 1.021 41.843 40.800 0.036 0.000 1.082 58 D HN 0.509 nan 8.370 nan 0.000 0.537 59 E N 1.235 121.445 120.200 0.018 0.000 2.338 59 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 59 E C 1.696 178.301 176.600 0.007 0.000 1.007 59 E CA 0.991 57.398 56.400 0.012 0.000 0.849 59 E CB 0.127 29.832 29.700 0.009 0.000 0.774 59 E HN 0.615 nan 8.360 nan 0.000 0.506 60 T N -0.735 113.822 114.554 0.006 0.000 2.777 60 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 60 T C 2.290 176.992 174.700 0.003 0.000 1.040 60 T CA 1.390 63.492 62.100 0.003 0.000 1.141 60 T CB -0.455 68.414 68.868 0.002 0.000 0.868 60 T HN 0.432 nan 8.240 nan 0.000 0.444 61 C N -0.534 118.768 119.300 0.004 0.000 3.364 61 C HA 0.456 4.916 4.460 -0.000 0.000 0.340 61 C C 0.060 175.050 174.990 -0.000 0.000 1.336 61 C CA -1.040 57.979 59.018 0.002 0.000 1.778 61 C CB -0.517 27.224 27.740 0.002 0.000 2.398 61 C HN 0.247 nan 8.230 nan 0.000 0.667 62 D N 1.905 122.307 120.400 0.003 0.000 2.225 62 D HA 0.310 4.950 4.640 -0.000 0.000 0.248 62 D C 0.507 176.808 176.300 0.002 0.000 1.096 62 D CA 0.081 54.081 54.000 -0.000 0.000 0.863 62 D CB 1.226 42.029 40.800 0.005 0.000 1.156 62 D HN 0.509 nan 8.370 nan 0.000 0.450 63 E N -0.073 120.126 120.200 -0.001 0.000 2.474 63 E HA 0.068 4.418 4.350 -0.000 0.000 0.215 63 E C 0.220 176.823 176.600 0.005 0.000 0.867 63 E CA -0.027 56.374 56.400 0.002 0.000 1.135 63 E CB 0.702 30.402 29.700 -0.000 0.000 1.147 63 E HN 0.407 nan 8.360 nan 0.000 0.534 64 S N -0.720 114.982 115.700 0.003 0.000 2.632 64 S HA 0.361 4.831 4.470 -0.000 0.000 0.289 64 S C 0.785 175.393 174.600 0.012 0.000 1.115 64 S CA -0.763 57.444 58.200 0.012 0.000 0.889 64 S CB 1.392 64.598 63.200 0.011 0.000 1.116 64 S HN 0.041 nan 8.310 nan 0.000 0.486 65 L N 0.882 122.131 121.223 0.043 0.000 2.042 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 65 L C 2.904 179.765 176.870 -0.014 0.000 1.076 65 L CA 2.149 57.028 54.840 0.066 0.000 0.749 65 L CB -0.504 41.651 42.059 0.159 0.000 0.893 65 L HN 0.977 nan 8.230 nan 0.000 0.432 66 E N -0.145 120.041 120.200 -0.022 0.000 2.085 66 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 66 E C 2.159 178.642 176.600 -0.194 0.000 0.994 66 E CA 1.258 57.537 56.400 -0.202 0.000 0.801 66 E CB 0.017 29.671 29.700 -0.078 0.000 0.743 66 E HN 0.526 nan 8.360 nan 0.000 0.453 67 Q N -0.292 119.450 119.800 -0.098 0.000 2.135 67 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 67 Q C 2.234 178.181 176.000 -0.089 0.000 0.981 67 Q CA 1.909 57.664 55.803 -0.080 0.000 0.856 67 Q CB -0.101 28.612 28.738 -0.041 0.000 0.902 67 Q HN 0.333 nan 8.270 nan 0.000 0.425 68 T N 0.699 115.203 114.554 -0.084 0.000 2.643 68 T HA -0.150 4.199 4.350 -0.000 0.000 0.264 68 T C 1.898 176.525 174.700 -0.123 0.000 1.045 68 T CA 1.398 63.455 62.100 -0.072 0.000 1.155 68 T CB -0.539 68.307 68.868 -0.036 0.000 0.863 68 T HN 0.155 nan 8.240 nan 0.000 0.420 69 V N 1.435 121.215 119.914 -0.225 0.000 2.332 69 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 69 V C 2.323 178.279 176.094 -0.230 0.000 1.055 69 V CA 1.594 63.719 62.300 -0.292 0.000 1.038 69 V CB -0.606 30.833 31.823 -0.640 0.000 0.651 69 V HN 0.475 nan 8.190 nan 0.000 0.450 70 L N -0.213 120.876 121.223 -0.223 0.000 2.046 70 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 70 L C 2.770 179.584 176.870 -0.093 0.000 1.077 70 L CA 2.326 57.079 54.840 -0.144 0.000 0.747 70 L CB -0.717 41.268 42.059 -0.124 0.000 0.896 70 L HN 0.335 nan 8.230 nan 0.000 0.432 71 R N 0.293 120.745 120.500 -0.081 0.000 2.096 71 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 71 R C 2.247 178.518 176.300 -0.048 0.000 1.127 71 R CA 1.149 57.218 56.100 -0.051 0.000 0.968 71 R CB 0.095 30.373 30.300 -0.037 0.000 0.861 71 R HN 0.147 nan 8.270 nan 0.000 0.440 72 K N 0.612 120.975 120.400 -0.063 0.000 2.155 72 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 72 K C 2.078 178.644 176.600 -0.057 0.000 1.052 72 K CA 0.943 57.197 56.287 -0.054 0.000 0.948 72 K CB -0.234 32.227 32.500 -0.064 0.000 0.728 72 K HN 0.305 nan 8.250 nan 0.000 0.448 73 L N 0.355 121.535 121.223 -0.071 0.000 2.044 73 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 73 L C 2.495 179.336 176.870 -0.049 0.000 1.075 73 L CA 1.089 55.890 54.840 -0.065 0.000 0.747 73 L CB -0.614 41.404 42.059 -0.067 0.000 0.903 73 L HN 0.066 nan 8.230 nan 0.000 0.435 74 A N -0.113 122.683 122.820 -0.041 0.000 1.933 74 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 74 A C 2.047 179.617 177.584 -0.024 0.000 1.175 74 A CA 1.581 53.602 52.037 -0.026 0.000 0.628 74 A CB -0.482 18.504 19.000 -0.023 0.000 0.814 74 A HN 0.428 nan 8.150 nan 0.000 0.444 75 E N -0.872 119.313 120.200 -0.026 0.000 2.463 75 E HA -0.120 4.230 4.350 -0.000 0.000 0.201 75 E C 1.286 177.872 176.600 -0.024 0.000 1.045 75 E CA 0.771 57.159 56.400 -0.020 0.000 0.872 75 E CB 0.147 29.838 29.700 -0.016 0.000 0.797 75 E HN 0.396 nan 8.360 nan 0.000 0.538 76 K N -1.409 118.970 120.400 -0.035 0.000 2.474 76 K HA 0.070 4.390 4.320 -0.000 0.000 0.202 76 K C 1.751 178.315 176.600 -0.059 0.000 1.248 76 K CA 1.011 57.270 56.287 -0.046 0.000 0.946 76 K CB 0.937 33.402 32.500 -0.058 0.000 1.102 76 K HN 0.130 nan 8.250 nan 0.000 0.541 77 T N -2.734 111.789 114.554 -0.052 0.000 2.971 77 T HA 0.369 4.719 4.350 -0.000 0.000 0.252 77 T C 1.132 175.826 174.700 -0.011 0.000 1.022 77 T CA 0.661 62.737 62.100 -0.040 0.000 0.980 77 T CB 0.483 69.333 68.868 -0.031 0.000 1.044 77 T HN 0.091 nan 8.240 nan 0.000 0.501 78 A N 0.147 122.961 122.820 -0.010 0.000 2.861 78 A HA -0.047 4.273 4.320 -0.000 0.000 0.261 78 A C 0.304 177.895 177.584 0.011 0.000 1.351 78 A CA 0.958 52.995 52.037 -0.001 0.000 0.904 78 A CB -2.523 16.476 19.000 -0.000 0.000 1.076 78 A HN 0.889 nan 8.150 nan 0.000 0.729 79 V N -0.403 119.521 119.914 0.017 0.000 2.638 79 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 79 V C 0.307 176.418 176.094 0.029 0.000 1.052 79 V CA -0.571 61.749 62.300 0.034 0.000 0.885 79 V CB 1.981 33.841 31.823 0.061 0.000 0.999 79 V HN 0.453 nan 8.190 nan 0.000 0.424 80 V N 6.980 126.910 119.914 0.027 0.000 2.432 80 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 80 V C -1.715 174.403 176.094 0.040 0.000 1.046 80 V CA -1.229 61.081 62.300 0.016 0.000 0.945 80 V CB 1.492 33.318 31.823 0.004 0.000 0.992 80 V HN 0.802 nan 8.190 nan 0.000 0.471 81 P HA 0.251 nan 4.420 nan 0.000 0.275 81 P C -2.184 175.148 177.300 0.054 0.000 1.228 81 P CA -1.566 61.582 63.100 0.079 0.000 0.786 81 P CB 0.590 32.340 31.700 0.084 0.000 0.927 82 P HA -0.020 nan 4.420 nan 0.000 0.229 82 P C -0.266 176.946 177.300 -0.146 0.000 1.160 82 P CA 1.027 64.160 63.100 0.056 0.000 0.777 82 P CB 0.132 31.976 31.700 0.239 0.000 0.814 83 Y N 0.126 120.263 120.300 -0.272 0.000 2.386 83 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 83 Y C -1.296 174.525 175.900 -0.132 0.000 1.002 83 Y CA -1.251 56.613 58.100 -0.392 0.000 1.068 83 Y CB 1.407 39.498 38.460 -0.615 0.000 1.203 83 Y HN -0.272 nan 8.280 nan 0.000 0.443 84 I N 6.066 126.210 120.570 -0.709 0.000 2.649 84 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 84 I C -1.888 173.959 176.117 -0.451 0.000 1.222 84 I CA -0.289 60.750 61.300 -0.435 0.000 1.046 84 I CB 1.599 39.494 38.000 -0.175 0.000 1.272 84 I HN 0.810 nan 8.210 nan 0.000 0.425 85 E N 6.841 126.880 120.200 -0.268 0.000 2.293 85 E HA 0.304 4.654 4.350 -0.000 0.000 0.270 85 E C -1.448 175.144 176.600 -0.014 0.000 0.879 85 E CA -0.674 55.646 56.400 -0.133 0.000 0.756 85 E CB 2.103 31.724 29.700 -0.130 0.000 1.208 85 E HN 0.626 nan 8.360 nan 0.000 0.428 86 Q N 3.497 123.196 119.800 -0.170 0.000 2.313 86 Q HA 0.086 4.426 4.340 -0.000 0.000 0.266 86 Q C 0.217 176.042 176.000 -0.291 0.000 0.989 86 Q CA -0.139 55.308 55.803 -0.593 0.000 0.890 86 Q CB 1.079 29.443 28.738 -0.623 0.000 1.200 86 Q HN 0.662 nan 8.270 nan 0.000 0.396 87 L N 5.057 126.118 121.223 -0.270 0.000 2.189 87 L HA 0.204 4.544 4.340 -0.000 0.000 0.199 87 L C 0.139 176.948 176.870 -0.101 0.000 1.074 87 L CA 1.284 56.061 54.840 -0.106 0.000 0.783 87 L CB 0.434 42.462 42.059 -0.051 0.000 0.955 87 L HN 0.966 nan 8.230 nan 0.000 0.460 88 C N -4.382 114.836 119.300 -0.136 0.000 3.037 88 C HA 0.550 5.010 4.460 -0.000 0.000 0.335 88 C C -0.531 174.399 174.990 -0.100 0.000 1.333 88 C CA -0.729 58.232 59.018 -0.095 0.000 1.211 88 C CB 0.614 28.325 27.740 -0.048 0.000 1.377 88 C HN 0.236 nan 8.230 nan 0.000 0.451 89 T N 1.557 116.073 114.554 -0.063 0.000 2.812 89 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 89 T C -0.506 174.182 174.700 -0.021 0.000 0.990 89 T CA -0.307 61.768 62.100 -0.043 0.000 0.960 89 T CB 1.432 70.285 68.868 -0.025 0.000 0.948 89 T HN 0.859 nan 8.240 nan 0.000 0.438 90 V N 2.501 122.399 119.914 -0.025 0.000 2.483 90 V HA 0.905 5.025 4.120 -0.000 0.000 0.295 90 V C 0.506 176.583 176.094 -0.029 0.000 1.035 90 V CA -0.545 61.737 62.300 -0.030 0.000 0.896 90 V CB 1.721 33.519 31.823 -0.042 0.000 0.986 90 V HN 1.066 nan 8.190 nan 0.000 0.447 91 G N 3.731 112.501 108.800 -0.049 0.000 2.684 91 G HA2 0.684 4.644 3.960 -0.000 0.000 0.289 91 G HA3 0.684 4.644 3.960 -0.000 0.000 0.289 91 G C -1.242 173.413 174.900 -0.409 0.000 1.416 91 G CA -0.491 44.559 45.100 -0.084 0.000 1.235 91 G HN 0.945 nan 8.290 nan 0.000 0.576 92 N N -0.189 118.011 118.700 -0.834 0.000 3.441 92 N HA 0.311 5.051 4.740 -0.000 0.000 0.313 92 N C 0.033 174.766 175.510 -1.295 0.000 1.526 92 N CA -0.490 51.846 53.050 -1.191 0.000 0.871 92 N CB 0.450 38.627 38.487 -0.518 0.000 1.779 92 N HN 0.295 nan 8.380 nan 0.000 0.529 93 N N -1.790 116.384 118.700 -0.877 0.000 2.184 93 N HA 0.157 4.897 4.740 -0.000 0.000 0.206 93 N C 0.003 175.368 175.510 -0.243 0.000 1.151 93 N CA 0.447 53.159 53.050 -0.563 0.000 0.878 93 N CB 0.082 38.353 38.487 -0.360 0.000 1.014 93 N HN 0.531 nan 8.380 nan 0.000 0.512 94 S N 0.848 116.418 115.700 -0.217 0.000 2.502 94 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 94 S C 1.798 176.363 174.600 -0.058 0.000 1.061 94 S CA -0.274 57.865 58.200 -0.102 0.000 0.935 94 S CB -0.266 62.881 63.200 -0.087 0.000 0.809 94 S HN 0.382 nan 8.310 nan 0.000 0.510 95 R N 1.409 121.859 120.500 -0.084 0.000 2.189 95 R HA 0.102 4.442 4.340 -0.000 0.000 0.223 95 R C -0.184 176.157 176.300 0.069 0.000 1.092 95 R CA 1.340 57.429 56.100 -0.017 0.000 0.989 95 R CB -0.451 29.818 30.300 -0.052 0.000 0.876 95 R HN 0.319 nan 8.270 nan 0.000 0.457 96 D N -0.129 120.284 120.400 0.023 0.000 2.549 96 D HA 0.282 4.922 4.640 -0.000 0.000 0.251 96 D C 0.211 176.580 176.300 0.116 0.000 1.153 96 D CA -0.299 53.772 54.000 0.117 0.000 0.861 96 D CB 2.043 42.842 40.800 -0.002 0.000 1.207 96 D HN 0.104 nan 8.370 nan 0.000 0.543 97 A N 4.268 127.197 122.820 0.183 0.000 2.076 97 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 97 A C 1.649 179.301 177.584 0.113 0.000 1.160 97 A CA 1.010 53.128 52.037 0.135 0.000 0.653 97 A CB -0.126 18.970 19.000 0.160 0.000 0.801 97 A HN 0.599 nan 8.150 nan 0.000 0.455 98 R N -0.634 119.946 120.500 0.133 0.000 2.363 98 R HA 0.342 4.682 4.340 -0.000 0.000 0.236 98 R C 0.989 177.350 176.300 0.103 0.000 0.966 98 R CA 0.376 56.543 56.100 0.112 0.000 1.100 98 R CB -0.368 30.009 30.300 0.129 0.000 1.125 98 R HN 0.636 nan 8.270 nan 0.000 0.514 99 G N 0.488 109.343 108.800 0.091 0.000 2.472 99 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.205 99 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.205 99 G C -1.215 173.751 174.900 0.109 0.000 1.270 99 G CA -0.807 44.359 45.100 0.111 0.000 0.974 99 G HN 0.248 nan 8.290 nan 0.000 0.542 100 W N 1.442 122.755 121.300 0.021 0.000 2.257 100 W HA 0.475 5.135 4.660 -0.000 0.000 0.337 100 W C 0.990 177.511 176.519 0.003 0.000 1.321 100 W CA 1.660 59.012 57.345 0.012 0.000 1.267 100 W CB 0.976 30.443 29.460 0.011 0.000 1.187 100 W HN 1.016 nan 8.180 nan 0.000 0.565 101 S N 3.464 119.242 115.700 0.131 0.000 2.572 101 S HA 0.729 5.199 4.470 -0.000 0.000 0.274 101 S C -1.744 172.890 174.600 0.057 0.000 1.150 101 S CA -0.886 57.347 58.200 0.056 0.000 0.944 101 S CB 0.969 64.114 63.200 -0.091 0.000 1.071 101 S HN 0.192 nan 8.310 nan 0.000 0.479 102 V N 3.674 123.639 119.914 0.086 0.000 2.525 102 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 102 V C -0.248 175.854 176.094 0.012 0.000 1.034 102 V CA -0.513 61.832 62.300 0.076 0.000 0.863 102 V CB 1.813 33.727 31.823 0.151 0.000 0.999 102 V HN 0.948 nan 8.190 nan 0.000 0.423 103 T N 3.948 118.490 114.554 -0.020 0.000 2.824 103 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 103 T C -0.405 174.281 174.700 -0.023 0.000 0.993 103 T CA -0.364 61.712 62.100 -0.039 0.000 0.967 103 T CB 1.761 70.583 68.868 -0.078 0.000 0.960 103 T HN 0.357 nan 8.240 nan 0.000 0.441 104 V N 3.071 122.984 119.914 -0.003 0.000 2.364 104 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 104 V C 0.325 176.427 176.094 0.013 0.000 1.036 104 V CA -0.784 61.512 62.300 -0.008 0.000 0.880 104 V CB 0.868 32.712 31.823 0.036 0.000 0.991 104 V HN 1.043 nan 8.190 nan 0.000 0.460 105 C N 6.729 125.989 119.300 -0.068 0.000 2.382 105 C HA 0.743 5.203 4.460 -0.000 0.000 0.327 105 C C -0.413 174.510 174.990 -0.111 0.000 1.250 105 C CA -0.639 58.360 59.018 -0.032 0.000 1.707 105 C CB 0.128 27.823 27.740 -0.074 0.000 2.272 105 C HN 0.806 nan 8.230 nan 0.000 0.506 106 Y N 2.172 122.431 120.300 -0.069 0.000 2.602 106 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 106 Y C 0.922 176.794 175.900 -0.047 0.000 1.114 106 Y CA -0.451 57.616 58.100 -0.055 0.000 1.182 106 Y CB 1.872 40.292 38.460 -0.067 0.000 1.305 106 Y HN 0.525 nan 8.280 nan 0.000 0.502 107 T N 1.467 116.112 114.554 0.152 0.000 2.824 107 T HA 0.783 5.133 4.350 -0.000 0.000 0.282 107 T C -1.007 173.798 174.700 0.174 0.000 0.993 107 T CA -0.722 61.461 62.100 0.137 0.000 0.967 107 T CB 1.213 70.207 68.868 0.209 0.000 0.960 107 T HN 0.725 nan 8.240 nan 0.000 0.441 108 A N 3.027 125.945 122.820 0.163 0.000 2.498 108 A HA 0.919 5.239 4.320 -0.000 0.000 0.298 108 A C -1.456 176.314 177.584 0.311 0.000 1.075 108 A CA -0.768 51.394 52.037 0.209 0.000 0.714 108 A CB 1.240 20.300 19.000 0.099 0.000 1.299 108 A HN 0.777 nan 8.150 nan 0.000 0.407 109 L N 1.645 123.087 121.223 0.366 0.000 2.354 109 L HA 0.853 5.193 4.340 -0.000 0.000 0.269 109 L C -0.140 176.915 176.870 0.309 0.000 1.005 109 L CA -0.537 54.513 54.840 0.351 0.000 0.819 109 L CB 2.012 44.272 42.059 0.336 0.000 1.311 109 L HN 1.018 nan 8.230 nan 0.000 0.423 110 M N 0.347 120.131 119.600 0.307 0.000 2.880 110 M HA 0.550 5.030 4.480 -0.000 0.000 0.269 110 M C -0.917 175.525 176.300 0.236 0.000 1.248 110 M CA -0.694 54.772 55.300 0.276 0.000 0.821 110 M CB 2.237 35.002 32.600 0.274 0.000 1.650 110 M HN 0.439 nan 8.290 nan 0.000 0.479 111 S N 0.161 115.985 115.700 0.207 0.000 2.562 111 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 111 S C 0.348 175.031 174.600 0.139 0.000 1.281 111 S CA -0.459 57.842 58.200 0.168 0.000 1.045 111 S CB 0.917 64.218 63.200 0.168 0.000 0.962 111 S HN 0.841 nan 8.310 nan 0.000 0.503 112 Y N 2.654 122.909 120.300 -0.075 0.000 2.145 112 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 112 Y C 2.475 178.313 175.900 -0.103 0.000 1.145 112 Y CA 1.976 59.931 58.100 -0.242 0.000 1.148 112 Y CB -0.339 37.864 38.460 -0.428 0.000 0.981 112 Y HN 0.683 nan 8.280 nan 0.000 0.507 113 Q N 0.399 120.146 119.800 -0.088 0.000 2.084 113 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 113 Q C 2.524 178.473 176.000 -0.084 0.000 0.978 113 Q CA 1.409 57.128 55.803 -0.140 0.000 0.844 113 Q CB -1.041 27.703 28.738 0.010 0.000 0.898 113 Q HN 0.620 nan 8.270 nan 0.000 0.426 114 A N -0.339 122.484 122.820 0.006 0.000 2.148 114 A HA -0.217 4.103 4.320 -0.000 0.000 0.222 114 A C 2.268 179.873 177.584 0.035 0.000 1.161 114 A CA 1.814 53.876 52.037 0.042 0.000 0.662 114 A CB -0.603 18.451 19.000 0.091 0.000 0.799 114 A HN 0.539 nan 8.150 nan 0.000 0.466 115 C N -3.649 115.660 119.300 0.015 0.000 3.913 115 C HA 0.258 4.718 4.460 -0.000 0.000 0.535 115 C C 2.217 177.214 174.990 0.011 0.000 1.470 115 C CA 0.886 59.946 59.018 0.069 0.000 2.358 115 C CB -0.227 27.660 27.740 0.245 0.000 3.527 115 C HN 0.556 nan 8.230 nan 0.000 0.611 116 Q N 2.143 121.843 119.800 -0.167 0.000 2.030 116 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 116 Q C 1.847 177.771 176.000 -0.126 0.000 0.986 116 Q CA 2.744 58.387 55.803 -0.266 0.000 0.843 116 Q CB -0.906 27.335 28.738 -0.828 0.000 0.904 116 Q HN 0.797 nan 8.270 nan 0.000 0.420 117 I N 0.083 120.584 120.570 -0.114 0.000 2.074 117 I HA -0.459 3.710 4.170 -0.000 0.000 0.238 117 I C 2.356 178.451 176.117 -0.036 0.000 1.037 117 I CA 2.570 63.835 61.300 -0.059 0.000 1.301 117 I CB -0.450 37.525 38.000 -0.041 0.000 1.016 117 I HN 0.463 nan 8.210 nan 0.000 0.400 118 Q N 1.500 121.283 119.800 -0.029 0.000 2.030 118 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 118 Q C 1.948 177.933 176.000 -0.025 0.000 0.986 118 Q CA 3.030 58.820 55.803 -0.021 0.000 0.843 118 Q CB -0.948 27.780 28.738 -0.016 0.000 0.904 118 Q HN 0.805 nan 8.270 nan 0.000 0.420 119 I N -1.577 118.970 120.570 -0.038 0.000 3.176 119 I HA 0.194 4.364 4.170 -0.000 0.000 0.275 119 I C 1.796 177.898 176.117 -0.025 0.000 1.298 119 I CA 1.320 62.589 61.300 -0.052 0.000 1.445 119 I CB -0.545 37.375 38.000 -0.133 0.000 1.075 119 I HN 0.204 nan 8.210 nan 0.000 0.482 120 A N 0.579 123.389 122.820 -0.016 0.000 1.984 120 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 120 A C 2.400 179.985 177.584 0.001 0.000 1.173 120 A CA 1.043 53.077 52.037 -0.005 0.000 0.673 120 A CB -0.954 18.043 19.000 -0.005 0.000 0.830 120 A HN 0.520 nan 8.150 nan 0.000 0.453 121 S N -0.489 115.209 115.700 -0.003 0.000 2.440 121 S HA -0.024 4.446 4.470 -0.000 0.000 0.238 121 S C 0.610 175.214 174.600 0.008 0.000 1.010 121 S CA 1.201 59.401 58.200 0.002 0.000 0.972 121 S CB -0.543 62.656 63.200 -0.002 0.000 0.774 121 S HN 0.244 nan 8.310 nan 0.000 0.501 122 V N 1.634 121.554 119.914 0.010 0.000 2.769 122 V HA 0.510 4.630 4.120 -0.000 0.000 0.312 122 V C 0.963 177.087 176.094 0.050 0.000 1.058 122 V CA -0.095 62.218 62.300 0.022 0.000 0.952 122 V CB 1.898 33.730 31.823 0.014 0.000 1.019 122 V HN 0.388 nan 8.190 nan 0.000 0.445 123 S N 0.212 115.950 115.700 0.063 0.000 2.506 123 S HA -0.009 4.461 4.470 -0.000 0.000 0.219 123 S C 0.939 175.640 174.600 0.168 0.000 1.031 123 S CA 0.446 58.709 58.200 0.106 0.000 0.911 123 S CB -0.038 63.204 63.200 0.069 0.000 0.812 123 S HN 0.887 nan 8.310 nan 0.000 0.497 124 D N 1.555 122.006 120.400 0.085 0.000 2.336 124 D HA 0.167 4.806 4.640 -0.000 0.000 0.228 124 D C -0.090 176.309 176.300 0.164 0.000 1.120 124 D CA -0.102 53.893 54.000 -0.009 0.000 0.839 124 D CB 0.282 41.021 40.800 -0.101 0.000 0.932 124 D HN 0.278 nan 8.370 nan 0.000 0.509 125 V N 0.196 120.287 119.914 0.295 0.000 2.668 125 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 125 V C -0.587 175.612 176.094 0.176 0.000 1.071 125 V CA -0.945 61.514 62.300 0.264 0.000 0.894 125 V CB 2.326 34.184 31.823 0.057 0.000 1.008 125 V HN 0.119 nan 8.190 nan 0.000 0.425 126 K N 3.414 123.876 120.400 0.104 0.000 2.543 126 K HA 0.391 4.710 4.320 -0.000 0.000 0.255 126 K C -1.776 174.718 176.600 -0.177 0.000 0.934 126 K CA -0.666 55.526 56.287 -0.158 0.000 0.810 126 K CB 1.834 34.059 32.500 -0.458 0.000 1.315 126 K HN 0.593 nan 8.250 nan 0.000 0.433 127 W N 3.461 124.702 121.300 -0.098 0.000 2.368 127 W HA 0.197 4.857 4.660 -0.000 0.000 0.316 127 W C -0.481 175.931 176.519 -0.179 0.000 1.375 127 W CA -0.364 56.979 57.345 -0.004 0.000 1.261 127 W CB 0.438 29.971 29.460 0.120 0.000 1.298 127 W HN 0.376 nan 8.180 nan 0.000 0.539 128 W N 5.324 126.756 121.300 0.220 0.000 2.606 128 W HA 0.360 5.020 4.660 -0.000 0.000 0.332 128 W C -2.018 174.564 176.519 0.105 0.000 1.052 128 W CA -2.642 54.738 57.345 0.059 0.000 1.223 128 W CB 0.706 30.121 29.460 -0.076 0.000 1.383 128 W HN 0.043 nan 8.180 nan 0.000 0.524 129 P HA -0.052 nan 4.420 nan 0.000 0.271 129 P C 0.823 178.232 177.300 0.182 0.000 1.233 129 P CA -0.066 63.130 63.100 0.160 0.000 0.764 129 P CB 0.634 32.387 31.700 0.088 0.000 0.825 130 L N 5.555 126.880 121.223 0.170 0.000 2.021 130 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 130 L C 2.186 179.119 176.870 0.104 0.000 1.074 130 L CA 2.520 57.461 54.840 0.169 0.000 0.760 130 L CB -1.645 40.498 42.059 0.140 0.000 0.889 130 L HN 0.423 nan 8.230 nan 0.000 0.433 131 A N -1.180 121.679 122.820 0.065 0.000 1.986 131 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 131 A C 1.969 179.580 177.584 0.044 0.000 1.171 131 A CA 2.078 54.138 52.037 0.039 0.000 0.640 131 A CB -0.738 18.273 19.000 0.017 0.000 0.811 131 A HN 0.577 nan 8.150 nan 0.000 0.451 132 D N -0.441 120.001 120.400 0.070 0.000 2.110 132 D HA -0.056 4.584 4.640 -0.000 0.000 0.202 132 D C 2.099 178.414 176.300 0.026 0.000 0.975 132 D CA 1.355 55.397 54.000 0.070 0.000 0.839 132 D CB -0.694 40.192 40.800 0.144 0.000 0.996 132 D HN 0.163 nan 8.370 nan 0.000 0.464 133 V N 1.637 121.566 119.914 0.025 0.000 2.363 133 V HA -0.257 3.863 4.120 -0.000 0.000 0.254 133 V C 2.248 178.312 176.094 -0.051 0.000 1.074 133 V CA 1.228 63.484 62.300 -0.073 0.000 1.069 133 V CB -0.739 31.073 31.823 -0.018 0.000 0.659 133 V HN 0.283 nan 8.190 nan 0.000 0.455 134 L N -0.559 120.663 121.223 -0.002 0.000 2.749 134 L HA -0.122 4.218 4.340 -0.000 0.000 0.245 134 L C 2.006 178.868 176.870 -0.015 0.000 1.156 134 L CA 0.901 55.741 54.840 -0.000 0.000 0.890 134 L CB -0.650 41.419 42.059 0.016 0.000 1.036 134 L HN 0.510 nan 8.230 nan 0.000 0.441 135 Q N -0.748 119.033 119.800 -0.032 0.000 2.577 135 Q HA 0.197 4.537 4.340 -0.000 0.000 0.242 135 Q C 0.750 176.720 176.000 -0.050 0.000 0.818 135 Q CA -0.187 55.598 55.803 -0.030 0.000 0.962 135 Q CB 0.292 29.022 28.738 -0.014 0.000 1.272 135 Q HN 0.447 nan 8.270 nan 0.000 0.593 136 M N 2.333 121.880 119.600 -0.088 0.000 2.250 136 M HA 0.317 4.796 4.480 -0.000 0.000 0.325 136 M C -2.303 173.932 176.300 -0.107 0.000 1.084 136 M CA -1.517 53.714 55.300 -0.115 0.000 1.161 136 M CB -0.485 31.977 32.600 -0.231 0.000 1.481 136 M HN -0.218 nan 8.290 nan 0.000 0.449 137 P HA 0.476 nan 4.420 nan 0.000 0.287 137 P C -1.389 175.842 177.300 -0.115 0.000 1.281 137 P CA -0.185 62.861 63.100 -0.089 0.000 0.781 137 P CB 0.886 32.547 31.700 -0.067 0.000 0.903 138 L N 1.842 122.980 121.223 -0.142 0.000 2.319 138 L HA 0.704 5.044 4.340 -0.000 0.000 0.267 138 L C 0.699 177.376 176.870 -0.323 0.000 1.011 138 L CA -1.507 53.235 54.840 -0.164 0.000 0.818 138 L CB 1.511 43.518 42.059 -0.086 0.000 1.316 138 L HN 0.316 nan 8.230 nan 0.000 0.432 139 A N 1.426 123.977 122.820 -0.447 0.000 2.565 139 A HA 0.336 4.656 4.320 -0.000 0.000 0.237 139 A C 0.236 177.341 177.584 -0.799 0.000 1.053 139 A CA 0.131 51.658 52.037 -0.850 0.000 0.755 139 A CB -0.582 17.940 19.000 -0.796 0.000 0.980 139 A HN 0.593 nan 8.150 nan 0.000 0.506 140 F N -0.012 119.561 119.950 -0.629 0.000 2.216 140 F HA -0.358 4.169 4.527 -0.000 0.000 0.313 140 F C 1.412 177.067 175.800 -0.241 0.000 1.030 140 F CA 2.363 60.117 58.000 -0.410 0.000 0.956 140 F CB -1.054 37.740 39.000 -0.342 0.000 4.025 140 F HN 0.742 nan 8.300 nan 0.000 0.164 141 D N -1.023 119.485 120.400 0.180 0.000 2.388 141 D HA 0.125 4.765 4.640 -0.000 0.000 0.221 141 D C 1.105 177.523 176.300 0.197 0.000 1.133 141 D CA 0.478 54.553 54.000 0.124 0.000 0.831 141 D CB -1.221 39.630 40.800 0.085 0.000 0.962 141 D HN 0.745 nan 8.370 nan 0.000 0.502 142 H N -0.150 118.934 119.070 0.023 0.000 2.457 142 H HA -0.085 4.471 4.556 -0.000 0.000 0.297 142 H C 1.720 177.046 175.328 -0.004 0.000 1.092 142 H CA 0.392 56.447 56.048 0.011 0.000 1.309 142 H CB 0.365 30.137 29.762 0.017 0.000 1.382 142 H HN 0.105 nan 8.280 nan 0.000 0.535 143 L N 1.574 122.860 121.223 0.105 0.000 1.989 143 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 143 L C 2.190 179.092 176.870 0.053 0.000 1.071 143 L CA 1.657 56.527 54.840 0.051 0.000 0.749 143 L CB -0.680 41.386 42.059 0.012 0.000 0.890 143 L HN 0.237 nan 8.230 nan 0.000 0.431 144 Q N -0.783 119.046 119.800 0.048 0.000 2.030 144 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 144 Q C 2.320 178.346 176.000 0.043 0.000 0.986 144 Q CA 1.982 57.808 55.803 0.039 0.000 0.843 144 Q CB -0.394 28.361 28.738 0.028 0.000 0.904 144 Q HN 0.515 nan 8.270 nan 0.000 0.420 145 L N 0.445 121.690 121.223 0.038 0.000 1.997 145 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 145 L C 2.428 179.322 176.870 0.039 0.000 1.074 145 L CA 1.315 56.164 54.840 0.015 0.000 0.763 145 L CB -0.565 41.471 42.059 -0.039 0.000 0.890 145 L HN 0.289 nan 8.230 nan 0.000 0.434 146 I N -0.412 120.189 120.570 0.052 0.000 2.208 146 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 146 I C 2.451 178.672 176.117 0.174 0.000 1.097 146 I CA 1.449 62.813 61.300 0.107 0.000 1.363 146 I CB -0.234 37.830 38.000 0.106 0.000 1.051 146 I HN 0.310 nan 8.210 nan 0.000 0.413 147 E N 0.216 120.484 120.200 0.112 0.000 2.072 147 E HA -0.244 4.106 4.350 -0.000 0.000 0.191 147 E C 2.230 178.886 176.600 0.093 0.000 0.985 147 E CA 0.996 57.454 56.400 0.097 0.000 0.801 147 E CB -0.081 29.654 29.700 0.059 0.000 0.750 147 E HN 0.495 nan 8.360 nan 0.000 0.452 148 Q N 0.327 120.174 119.800 0.078 0.000 2.045 148 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 148 Q C 2.367 178.432 176.000 0.108 0.000 0.991 148 Q CA 1.473 57.319 55.803 0.071 0.000 0.851 148 Q CB -0.324 28.443 28.738 0.048 0.000 0.911 148 Q HN 0.281 nan 8.270 nan 0.000 0.418 149 A N 1.885 124.795 122.820 0.151 0.000 1.884 149 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 149 A C 2.060 179.828 177.584 0.306 0.000 1.197 149 A CA 2.252 54.439 52.037 0.250 0.000 0.637 149 A CB -0.710 18.454 19.000 0.274 0.000 0.827 149 A HN 0.460 nan 8.150 nan 0.000 0.450 150 R N -0.416 120.246 120.500 0.271 0.000 2.153 150 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 150 R C 1.757 178.054 176.300 -0.005 0.000 1.072 150 R CA 1.525 57.642 56.100 0.028 0.000 0.990 150 R CB -0.408 29.838 30.300 -0.089 0.000 0.889 150 R HN 0.543 nan 8.270 nan 0.000 0.452 151 E N 0.748 120.973 120.200 0.041 0.000 2.038 151 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 151 E C 2.093 178.709 176.600 0.027 0.000 1.000 151 E CA 1.767 58.182 56.400 0.025 0.000 0.803 151 E CB -0.045 29.678 29.700 0.038 0.000 0.750 151 E HN 0.319 nan 8.360 nan 0.000 0.448 152 R N 0.130 120.665 120.500 0.059 0.000 2.120 152 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 152 R C 2.232 178.550 176.300 0.029 0.000 1.123 152 R CA 0.774 56.913 56.100 0.066 0.000 0.975 152 R CB -0.168 30.191 30.300 0.098 0.000 0.866 152 R HN 0.136 nan 8.270 nan 0.000 0.446 153 L N 0.427 121.662 121.223 0.020 0.000 2.046 153 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 153 L C 1.898 178.688 176.870 -0.133 0.000 1.077 153 L CA 2.017 56.826 54.840 -0.051 0.000 0.747 153 L CB -0.782 41.216 42.059 -0.101 0.000 0.896 153 L HN 0.142 nan 8.230 nan 0.000 0.432 154 T N -0.777 113.708 114.554 -0.116 0.000 2.759 154 T HA -0.200 4.149 4.350 -0.000 0.000 0.269 154 T C 1.836 176.472 174.700 -0.108 0.000 1.042 154 T CA 1.329 63.360 62.100 -0.116 0.000 1.140 154 T CB -0.130 68.693 68.868 -0.075 0.000 0.864 154 T HN 0.365 nan 8.240 nan 0.000 0.455 155 Q N 1.279 121.033 119.800 -0.076 0.000 2.020 155 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 155 Q C 2.373 178.110 176.000 -0.438 0.000 0.982 155 Q CA 1.360 57.115 55.803 -0.081 0.000 0.838 155 Q CB -0.326 28.464 28.738 0.087 0.000 0.899 155 Q HN 0.584 nan 8.270 nan 0.000 0.423 156 K N 0.519 120.651 120.400 -0.447 0.000 2.152 156 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 156 K C 2.036 178.380 176.600 -0.425 0.000 1.048 156 K CA 1.109 57.023 56.287 -0.621 0.000 0.933 156 K CB -0.223 32.121 32.500 -0.259 0.000 0.721 156 K HN 0.127 nan 8.250 nan 0.000 0.447 157 A N 1.777 124.424 122.820 -0.289 0.000 1.972 157 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 157 A C 2.126 179.742 177.584 0.053 0.000 1.169 157 A CA 1.139 53.076 52.037 -0.168 0.000 0.635 157 A CB -0.545 18.319 19.000 -0.227 0.000 0.810 157 A HN 0.180 nan 8.150 nan 0.000 0.446 158 L N -1.940 119.241 121.223 -0.071 0.000 2.217 158 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 158 L C 1.742 178.709 176.870 0.162 0.000 1.107 158 L CA 1.203 56.074 54.840 0.050 0.000 0.783 158 L CB -0.234 41.882 42.059 0.096 0.000 0.919 158 L HN 0.819 nan 8.230 nan 0.000 0.442 159 Y N -3.002 117.427 120.300 0.216 0.000 2.825 159 Y HA 0.445 4.995 4.550 -0.000 0.000 0.259 159 Y C 0.395 176.575 175.900 0.467 0.000 1.113 159 Y CA -0.840 57.453 58.100 0.321 0.000 1.241 159 Y CB -0.633 37.948 38.460 0.203 0.000 1.331 159 Y HN 0.002 nan 8.280 nan 0.000 0.570 160 S N 0.032 115.942 115.700 0.349 0.000 2.911 160 S HA 0.656 5.126 4.470 -0.000 0.000 0.319 160 S C -0.445 174.406 174.600 0.418 0.000 1.154 160 S CA -0.788 57.646 58.200 0.389 0.000 0.857 160 S CB 1.155 64.473 63.200 0.197 0.000 1.279 160 S HN 0.214 nan 8.310 nan 0.000 0.593 161 L N 1.513 122.900 121.223 0.274 0.000 3.110 161 L HA 0.359 4.699 4.340 -0.000 0.000 0.266 161 L C 1.151 178.063 176.870 0.072 0.000 1.257 161 L CA -0.161 54.816 54.840 0.229 0.000 1.038 161 L CB 0.468 42.581 42.059 0.089 0.000 1.395 161 L HN 0.526 nan 8.230 nan 0.000 0.566 162 V N 1.086 121.022 119.914 0.037 0.000 2.469 162 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 162 V C -0.203 175.826 176.094 -0.109 0.000 1.064 162 V CA 1.933 64.210 62.300 -0.037 0.000 1.066 162 V CB -1.036 30.674 31.823 -0.189 0.000 0.667 162 V HN 0.383 nan 8.190 nan 0.000 0.461 163 P HA -0.165 nan 4.420 nan 0.000 0.217 163 P C 1.772 178.936 177.300 -0.226 0.000 1.148 163 P CA 1.829 64.765 63.100 -0.274 0.000 0.828 163 P CB -0.362 30.983 31.700 -0.592 0.000 0.783 164 G N -0.801 107.849 108.800 -0.250 0.000 2.545 164 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 164 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 164 G C 1.032 175.718 174.900 -0.357 0.000 1.126 164 G CA 0.614 45.445 45.100 -0.448 0.000 0.754 164 G HN 0.214 nan 8.290 nan 0.000 0.583 165 F N 1.345 121.236 119.950 -0.098 0.000 2.641 165 F HA 0.202 4.729 4.527 -0.000 0.000 0.298 165 F C 2.642 178.460 175.800 0.031 0.000 1.146 165 F CA 0.415 58.416 58.000 0.003 0.000 1.464 165 F CB 0.009 39.021 39.000 0.020 0.000 1.101 165 F HN 0.251 nan 8.300 nan 0.000 0.585 166 A N -0.517 122.365 122.820 0.102 0.000 2.178 166 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 166 A C 1.077 178.708 177.584 0.079 0.000 1.157 166 A CA 0.146 52.246 52.037 0.105 0.000 0.780 166 A CB -0.328 18.710 19.000 0.063 0.000 0.828 166 A HN 0.193 nan 8.150 nan 0.000 0.476 167 L N -0.759 120.454 121.223 -0.016 0.000 2.431 167 L HA 0.373 4.713 4.340 -0.000 0.000 0.260 167 L C 0.744 177.698 176.870 0.141 0.000 1.098 167 L CA -0.530 54.316 54.840 0.010 0.000 0.800 167 L CB 1.213 43.116 42.059 -0.260 0.000 1.210 167 L HN 0.132 nan 8.230 nan 0.000 0.465 168 S N -0.075 115.745 115.700 0.200 0.000 2.616 168 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 168 S C -0.518 174.265 174.600 0.305 0.000 1.234 168 S CA -0.752 57.581 58.200 0.222 0.000 1.028 168 S CB 0.630 63.940 63.200 0.184 0.000 0.988 168 S HN 0.433 nan 8.310 nan 0.000 0.522 169 E N 3.651 123.993 120.200 0.237 0.000 2.175 169 E HA 0.416 4.765 4.350 -0.000 0.000 0.278 169 E C -2.092 174.564 176.600 0.093 0.000 0.969 169 E CA -1.749 54.763 56.400 0.186 0.000 0.796 169 E CB 0.959 30.748 29.700 0.147 0.000 1.104 169 E HN 0.539 nan 8.360 nan 0.000 0.395 170 P HA 0.440 nan 4.420 nan 0.000 0.281 170 P C -0.801 176.513 177.300 0.023 0.000 1.281 170 P CA -0.491 62.557 63.100 -0.088 0.000 0.811 170 P CB 0.565 32.169 31.700 -0.159 0.000 1.154 171 F N -2.800 117.197 119.950 0.079 0.000 2.643 171 F HA 0.670 5.197 4.527 -0.000 0.000 0.314 171 F C -0.015 175.862 175.800 0.128 0.000 1.096 171 F CA -1.046 57.006 58.000 0.086 0.000 0.953 171 F CB 0.863 39.908 39.000 0.076 0.000 1.345 171 F HN 0.361 nan 8.300 nan 0.000 0.468 172 T N -0.779 114.004 114.554 0.382 0.000 2.881 172 T HA 0.340 4.690 4.350 -0.000 0.000 0.278 172 T C 0.598 175.542 174.700 0.407 0.000 0.982 172 T CA -0.670 61.614 62.100 0.308 0.000 0.989 172 T CB 1.689 70.660 68.868 0.173 0.000 1.058 172 T HN 0.927 nan 8.240 nan 0.000 0.529 173 L N 1.008 122.425 121.223 0.323 0.000 2.156 173 L HA 0.164 4.504 4.340 -0.000 0.000 0.208 173 L C -0.842 176.082 176.870 0.089 0.000 1.095 173 L CA 0.724 55.703 54.840 0.232 0.000 0.770 173 L CB -0.698 41.449 42.059 0.148 0.000 0.914 173 L HN 0.549 nan 8.230 nan 0.000 0.439 174 P HA -0.111 nan 4.420 nan 0.000 0.222 174 P C 1.108 178.105 177.300 -0.505 0.000 1.153 174 P CA 1.047 63.957 63.100 -0.316 0.000 0.798 174 P CB 0.169 31.727 31.700 -0.236 0.000 0.796 175 E N -0.566 119.560 120.200 -0.124 0.000 2.031 175 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 175 E C 1.842 178.347 176.600 -0.158 0.000 0.994 175 E CA 0.893 57.283 56.400 -0.017 0.000 0.800 175 E CB -0.762 29.015 29.700 0.129 0.000 0.752 175 E HN 0.044 nan 8.360 nan 0.000 0.447 176 L N 1.479 122.632 121.223 -0.117 0.000 1.990 176 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 176 L C 2.462 179.231 176.870 -0.169 0.000 1.072 176 L CA 2.212 56.953 54.840 -0.164 0.000 0.755 176 L CB -0.733 41.346 42.059 0.034 0.000 0.889 176 L HN 0.168 nan 8.230 nan 0.000 0.432 177 Q N -1.668 117.919 119.800 -0.355 0.000 2.045 177 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 177 Q C 2.235 177.945 176.000 -0.482 0.000 0.991 177 Q CA 2.077 57.355 55.803 -0.874 0.000 0.851 177 Q CB -0.289 27.913 28.738 -0.894 0.000 0.911 177 Q HN 0.657 nan 8.270 nan 0.000 0.418 178 H N -0.453 118.440 119.070 -0.295 0.000 2.357 178 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 178 H C 2.224 177.368 175.328 -0.306 0.000 1.108 178 H CA 1.747 57.657 56.048 -0.231 0.000 1.273 178 H CB -0.602 29.081 29.762 -0.132 0.000 1.367 178 H HN 0.194 nan 8.280 nan 0.000 0.498 179 V N 1.019 120.724 119.914 -0.347 0.000 2.295 179 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 179 V C 2.412 178.325 176.094 -0.301 0.000 1.049 179 V CA 1.841 63.816 62.300 -0.543 0.000 1.024 179 V CB -0.615 30.826 31.823 -0.636 0.000 0.648 179 V HN 0.567 nan 8.190 nan 0.000 0.447 180 H N 0.272 119.152 119.070 -0.317 0.000 2.319 180 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 180 H C 2.448 177.651 175.328 -0.209 0.000 1.092 180 H CA 2.000 57.901 56.048 -0.245 0.000 1.302 180 H CB 0.029 29.624 29.762 -0.278 0.000 1.373 180 H HN 0.575 nan 8.280 nan 0.000 0.497 181 E N 0.276 120.420 120.200 -0.094 0.000 2.118 181 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 181 E C 2.401 178.960 176.600 -0.069 0.000 0.992 181 E CA 0.966 57.316 56.400 -0.083 0.000 0.804 181 E CB 0.108 29.767 29.700 -0.070 0.000 0.741 181 E HN 0.170 nan 8.360 nan 0.000 0.458 182 V N 1.184 121.054 119.914 -0.074 0.000 2.453 182 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 182 V C 2.212 178.256 176.094 -0.083 0.000 1.048 182 V CA 1.178 63.446 62.300 -0.053 0.000 1.049 182 V CB -0.275 31.550 31.823 0.003 0.000 0.672 182 V HN 0.249 nan 8.190 nan 0.000 0.457 183 L N -0.705 120.441 121.223 -0.128 0.000 2.056 183 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 183 L C 2.123 178.928 176.870 -0.108 0.000 1.078 183 L CA 1.419 56.168 54.840 -0.153 0.000 0.749 183 L CB -0.258 41.666 42.059 -0.224 0.000 0.901 183 L HN 0.293 nan 8.230 nan 0.000 0.433 184 L N -0.569 120.603 121.223 -0.085 0.000 2.599 184 L HA 0.115 4.455 4.340 -0.000 0.000 0.230 184 L C 1.428 178.271 176.870 -0.046 0.000 1.141 184 L CA 0.430 55.236 54.840 -0.056 0.000 0.877 184 L CB -0.705 41.330 42.059 -0.040 0.000 1.009 184 L HN 0.472 nan 8.230 nan 0.000 0.447 185 G N 1.997 110.766 108.800 -0.051 0.000 2.258 185 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.274 185 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.274 185 G C 0.181 175.060 174.900 -0.035 0.000 1.021 185 G CA 1.136 46.212 45.100 -0.041 0.000 0.798 185 G HN 0.587 nan 8.290 nan 0.000 0.507 186 K N -1.711 118.666 120.400 -0.038 0.000 2.607 186 K HA 0.678 4.998 4.320 -0.000 0.000 0.287 186 K C -3.448 173.127 176.600 -0.042 0.000 0.996 186 K CA -2.024 54.242 56.287 -0.035 0.000 0.876 186 K CB 1.791 34.274 32.500 -0.028 0.000 1.496 186 K HN -0.042 nan 8.250 nan 0.000 0.415 187 P HA 0.381 nan 4.420 nan 0.000 0.276 187 P C -0.792 176.472 177.300 -0.060 0.000 1.252 187 P CA -0.484 62.588 63.100 -0.047 0.000 0.802 187 P CB 0.608 32.287 31.700 -0.034 0.000 1.035 188 I N 0.464 120.980 120.570 -0.089 0.000 2.569 188 I HA 0.232 4.402 4.170 -0.000 0.000 0.296 188 I C 0.156 176.221 176.117 -0.088 0.000 1.028 188 I CA -1.134 60.105 61.300 -0.103 0.000 1.082 188 I CB 2.077 39.963 38.000 -0.191 0.000 1.264 188 I HN 0.192 nan 8.210 nan 0.000 0.429 189 Q N 3.105 122.873 119.800 -0.053 0.000 2.244 189 Q HA 0.120 4.460 4.340 -0.000 0.000 0.276 189 Q C 1.125 177.110 176.000 -0.026 0.000 1.122 189 Q CA 0.658 56.440 55.803 -0.034 0.000 0.920 189 Q CB 1.117 29.843 28.738 -0.020 0.000 1.186 189 Q HN 0.794 nan 8.270 nan 0.000 0.393 190 G N 3.816 112.596 108.800 -0.033 0.000 2.505 190 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.220 190 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.220 190 G C 1.286 176.205 174.900 0.031 0.000 1.145 190 G CA 1.233 46.326 45.100 -0.011 0.000 0.761 190 G HN 0.610 nan 8.290 nan 0.000 0.571 191 K N 0.921 121.327 120.400 0.010 0.000 2.032 191 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 191 K C 2.796 179.397 176.600 0.003 0.000 1.048 191 K CA 1.783 58.073 56.287 0.005 0.000 0.927 191 K CB -0.738 31.759 32.500 -0.004 0.000 0.712 191 K HN 0.221 nan 8.250 nan 0.000 0.441 192 S N 0.036 115.738 115.700 0.003 0.000 2.365 192 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 192 S C 1.670 176.257 174.600 -0.021 0.000 1.039 192 S CA 1.465 59.656 58.200 -0.016 0.000 1.033 192 S CB -0.570 62.622 63.200 -0.013 0.000 0.887 192 S HN 0.387 nan 8.310 nan 0.000 0.447 193 F N 2.499 122.351 119.950 -0.162 0.000 2.102 193 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 193 F C 2.323 178.015 175.800 -0.181 0.000 1.105 193 F CA 1.421 59.293 58.000 -0.213 0.000 1.239 193 F CB -0.294 38.574 39.000 -0.220 0.000 0.991 193 F HN 0.054 nan 8.300 nan 0.000 0.474 194 R N -0.334 120.154 120.500 -0.019 0.000 2.081 194 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 194 R C 2.352 178.571 176.300 -0.135 0.000 1.131 194 R CA 1.427 57.469 56.100 -0.097 0.000 0.960 194 R CB -0.477 29.811 30.300 -0.019 0.000 0.856 194 R HN 0.263 nan 8.270 nan 0.000 0.436 195 R N 0.614 121.054 120.500 -0.100 0.000 2.080 195 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 195 R C 2.427 178.659 176.300 -0.113 0.000 1.137 195 R CA 1.643 57.691 56.100 -0.086 0.000 0.943 195 R CB -0.226 30.038 30.300 -0.061 0.000 0.846 195 R HN 0.184 nan 8.270 nan 0.000 0.431 196 R N -0.085 120.298 120.500 -0.195 0.000 2.094 196 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 196 R C 2.323 178.570 176.300 -0.089 0.000 1.137 196 R CA 1.779 57.739 56.100 -0.234 0.000 0.943 196 R CB -0.600 29.308 30.300 -0.654 0.000 0.850 196 R HN 0.084 nan 8.270 nan 0.000 0.433 197 V N 1.003 120.740 119.914 -0.294 0.000 2.332 197 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 197 V C 2.271 178.249 176.094 -0.194 0.000 1.055 197 V CA 2.191 64.321 62.300 -0.283 0.000 1.038 197 V CB -0.469 31.068 31.823 -0.477 0.000 0.651 197 V HN 0.379 nan 8.190 nan 0.000 0.450 198 E N -0.014 120.092 120.200 -0.157 0.000 2.051 198 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 198 E C 2.292 178.849 176.600 -0.071 0.000 0.991 198 E CA 1.774 58.108 56.400 -0.109 0.000 0.799 198 E CB -0.308 29.346 29.700 -0.076 0.000 0.748 198 E HN 0.612 nan 8.360 nan 0.000 0.449 199 Q N -0.709 119.073 119.800 -0.030 0.000 2.079 199 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 199 Q C 1.908 177.903 176.000 -0.009 0.000 0.974 199 Q CA 1.353 57.165 55.803 0.014 0.000 0.840 199 Q CB -0.190 28.593 28.738 0.075 0.000 0.898 199 Q HN 0.404 nan 8.270 nan 0.000 0.430 200 A N 0.392 123.180 122.820 -0.054 0.000 2.206 200 A HA -0.087 4.233 4.320 -0.000 0.000 0.211 200 A C 0.289 177.629 177.584 -0.406 0.000 1.158 200 A CA 0.879 52.691 52.037 -0.374 0.000 0.761 200 A CB -0.084 18.434 19.000 -0.803 0.000 0.801 200 A HN 0.576 nan 8.150 nan 0.000 0.473 201 D N -1.985 118.279 120.400 -0.227 0.000 2.689 201 D HA -0.153 4.487 4.640 -0.000 0.000 0.237 201 D C 0.359 176.533 176.300 -0.209 0.000 1.148 201 D CA 0.776 54.673 54.000 -0.173 0.000 0.656 201 D CB -1.352 39.382 40.800 -0.110 0.000 1.050 201 D HN 0.473 nan 8.370 nan 0.000 0.426 202 L N -0.995 120.074 121.223 -0.258 0.000 2.638 202 L HA 0.262 4.601 4.340 -0.000 0.000 0.232 202 L C 0.852 177.628 176.870 -0.157 0.000 1.099 202 L CA -0.037 54.664 54.840 -0.230 0.000 0.883 202 L CB 0.213 42.083 42.059 -0.314 0.000 1.136 202 L HN 0.096 nan 8.230 nan 0.000 0.492 203 L N 0.338 121.455 121.223 -0.176 0.000 2.331 203 L HA 0.472 4.812 4.340 -0.000 0.000 0.275 203 L C -0.525 176.324 176.870 -0.035 0.000 1.022 203 L CA -0.593 54.155 54.840 -0.153 0.000 0.812 203 L CB 2.328 44.157 42.059 -0.384 0.000 1.257 203 L HN -0.093 nan 8.230 nan 0.000 0.435 204 I N 1.486 122.077 120.570 0.035 0.000 2.339 204 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 204 I C -0.420 175.778 176.117 0.135 0.000 0.994 204 I CA -0.442 60.895 61.300 0.061 0.000 1.191 204 I CB 1.644 39.648 38.000 0.007 0.000 1.343 204 I HN 0.502 nan 8.210 nan 0.000 0.458 205 D N 4.826 125.296 120.400 0.117 0.000 2.325 205 D HA 0.035 4.675 4.640 -0.000 0.000 0.251 205 D C 1.303 177.520 176.300 -0.139 0.000 1.196 205 D CA -0.128 53.826 54.000 -0.076 0.000 0.866 205 D CB 1.315 42.100 40.800 -0.025 0.000 1.101 205 D HN 0.666 nan 8.370 nan 0.000 0.476 206 T N 0.850 115.274 114.554 -0.217 0.000 3.163 206 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 206 T C 1.596 176.215 174.700 -0.136 0.000 1.156 206 T CA 0.483 62.493 62.100 -0.149 0.000 1.072 206 T CB -0.215 68.562 68.868 -0.152 0.000 0.937 206 T HN 0.582 nan 8.240 nan 0.000 0.528 207 G N 1.026 109.725 108.800 -0.169 0.000 2.196 207 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.268 207 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.268 207 G C 0.067 174.893 174.900 -0.123 0.000 0.975 207 G CA 0.602 45.624 45.100 -0.130 0.000 0.648 207 G HN 0.629 nan 8.290 nan 0.000 0.538 208 L N -0.669 120.467 121.223 -0.144 0.000 2.454 208 L HA 0.656 4.996 4.340 -0.000 0.000 0.256 208 L C 0.679 177.468 176.870 -0.134 0.000 1.136 208 L CA -0.487 54.284 54.840 -0.116 0.000 0.804 208 L CB 1.020 43.020 42.059 -0.099 0.000 1.181 208 L HN 0.061 nan 8.230 nan 0.000 0.469 209 K N 1.000 121.346 120.400 -0.090 0.000 2.477 209 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 209 K C -1.214 175.360 176.600 -0.043 0.000 0.952 209 K CA -0.902 55.339 56.287 -0.076 0.000 0.826 209 K CB 2.983 35.447 32.500 -0.059 0.000 1.331 209 K HN 0.413 nan 8.250 nan 0.000 0.437 210 R N 1.371 121.855 120.500 -0.026 0.000 2.409 210 R HA 0.294 4.634 4.340 -0.000 0.000 0.313 210 R C -1.258 175.047 176.300 0.009 0.000 0.953 210 R CA -0.240 55.860 56.100 -0.000 0.000 0.849 210 R CB 1.347 31.659 30.300 0.020 0.000 1.171 210 R HN 0.559 nan 8.270 nan 0.000 0.458 211 T N 4.053 118.612 114.554 0.008 0.000 2.758 211 T HA 0.298 4.647 4.350 -0.000 0.000 0.285 211 T C -0.643 174.067 174.700 0.016 0.000 0.981 211 T CA -0.523 61.583 62.100 0.010 0.000 0.965 211 T CB 1.158 70.028 68.868 0.004 0.000 0.927 211 T HN 0.579 nan 8.240 nan 0.000 0.448 212 E N 2.262 122.475 120.200 0.021 0.000 2.768 212 E HA 0.271 4.621 4.350 -0.000 0.000 0.290 212 E C 0.015 176.627 176.600 0.020 0.000 1.100 212 E CA -0.534 55.879 56.400 0.022 0.000 0.768 212 E CB 0.662 30.381 29.700 0.032 0.000 1.501 212 E HN 0.569 nan 8.360 nan 0.000 0.384 213 R N -0.150 120.357 120.500 0.013 0.000 3.954 213 R HA -0.178 4.161 4.340 -0.000 0.000 0.422 213 R C 0.238 176.545 176.300 0.012 0.000 1.091 213 R CA 1.045 57.151 56.100 0.010 0.000 1.168 213 R CB -1.162 29.142 30.300 0.008 0.000 1.752 213 R HN 0.602 nan 8.270 nan 0.000 0.547 214 G N -0.368 108.441 108.800 0.014 0.000 2.682 214 G HA2 0.440 4.400 3.960 -0.000 0.000 0.303 214 G HA3 0.440 4.400 3.960 -0.000 0.000 0.303 214 G C -1.233 173.674 174.900 0.011 0.000 1.341 214 G CA -0.613 44.495 45.100 0.014 0.000 0.784 214 G HN 0.123 nan 8.290 nan 0.000 0.497 215 R N 0.314 120.820 120.500 0.011 0.000 2.697 215 R HA 0.182 4.522 4.340 -0.000 0.000 0.265 215 R C -2.087 174.218 176.300 0.008 0.000 1.009 215 R CA -0.406 55.698 56.100 0.008 0.000 1.099 215 R CB 0.014 30.319 30.300 0.008 0.000 0.965 215 R HN 0.166 nan 8.270 nan 0.000 0.428 216 P HA 0.121 nan 4.420 nan 0.000 0.271 216 P C -1.514 175.784 177.300 -0.003 0.000 1.216 216 P CA -0.043 63.056 63.100 -0.002 0.000 0.776 216 P CB 1.413 33.106 31.700 -0.012 0.000 0.881 217 A N 2.682 125.501 122.820 -0.002 0.000 2.350 217 A HA 0.502 4.821 4.320 -0.000 0.000 0.324 217 A C -0.316 177.242 177.584 -0.044 0.000 1.118 217 A CA -0.718 51.321 52.037 0.004 0.000 0.783 217 A CB 0.374 19.396 19.000 0.037 0.000 1.236 217 A HN 0.478 nan 8.150 nan 0.000 0.457 218 N N 0.671 119.323 118.700 -0.080 0.000 2.458 218 N HA 0.297 5.037 4.740 -0.000 0.000 0.258 218 N C -0.665 174.620 175.510 -0.376 0.000 1.219 218 N CA 0.409 53.284 53.050 -0.290 0.000 0.902 218 N CB 0.209 38.407 38.487 -0.480 0.000 1.076 218 N HN 0.565 nan 8.380 nan 0.000 0.455 219 L N 2.590 123.564 121.223 -0.414 0.000 2.312 219 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 219 L C -0.636 175.883 176.870 -0.585 0.000 1.070 219 L CA -0.457 54.174 54.840 -0.350 0.000 0.805 219 L CB 0.366 42.309 42.059 -0.193 0.000 1.174 219 L HN 0.476 nan 8.230 nan 0.000 0.434 220 Y N 0.824 120.901 120.300 -0.372 0.000 2.576 220 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 220 Y C -0.157 175.351 175.900 -0.653 0.000 1.018 220 Y CA -0.706 57.120 58.100 -0.457 0.000 1.050 220 Y CB 1.963 40.128 38.460 -0.491 0.000 1.280 220 Y HN 0.453 nan 8.280 nan 0.000 0.474 221 C N 2.155 121.318 119.300 -0.229 0.000 2.529 221 C HA 0.565 5.025 4.460 -0.000 0.000 0.329 221 C C -0.184 174.732 174.990 -0.123 0.000 1.194 221 C CA -1.155 57.739 59.018 -0.206 0.000 1.779 221 C CB 1.132 28.828 27.740 -0.073 0.000 2.322 221 C HN 0.630 nan 8.230 nan 0.000 0.500 222 L N 2.671 123.879 121.223 -0.025 0.000 2.319 222 L HA 0.230 4.570 4.340 -0.000 0.000 0.280 222 L C 0.440 177.317 176.870 0.012 0.000 1.099 222 L CA 0.116 54.947 54.840 -0.015 0.000 0.828 222 L CB 0.376 42.363 42.059 -0.121 0.000 1.150 222 L HN 0.677 nan 8.230 nan 0.000 0.442 223 K N 4.791 125.191 120.400 -0.000 0.000 2.382 223 K HA 0.072 4.392 4.320 -0.000 0.000 0.275 223 K C -1.527 175.136 176.600 0.104 0.000 1.009 223 K CA -1.383 54.926 56.287 0.036 0.000 0.970 223 K CB 0.709 33.211 32.500 0.004 0.000 0.934 223 K HN 0.302 nan 8.250 nan 0.000 0.479 224 P HA -0.226 nan 4.420 nan 0.000 0.216 224 P C 0.417 177.861 177.300 0.241 0.000 1.153 224 P CA 1.384 64.612 63.100 0.213 0.000 0.858 224 P CB 0.072 31.859 31.700 0.145 0.000 0.789 225 D N -1.990 118.508 120.400 0.162 0.000 2.338 225 D HA -0.043 4.597 4.640 -0.000 0.000 0.239 225 D C 0.776 177.192 176.300 0.193 0.000 1.095 225 D CA 0.642 54.740 54.000 0.163 0.000 0.888 225 D CB -1.012 39.858 40.800 0.116 0.000 0.899 225 D HN 0.112 nan 8.370 nan 0.000 0.525 226 T N 0.395 115.076 114.554 0.211 0.000 2.881 226 T HA -0.051 4.299 4.350 -0.000 0.000 0.270 226 T C 2.077 176.984 174.700 0.344 0.000 1.068 226 T CA 1.225 63.439 62.100 0.190 0.000 1.131 226 T CB -0.091 68.807 68.868 0.050 0.000 0.871 226 T HN 0.424 nan 8.240 nan 0.000 0.479 227 A N 1.747 124.848 122.820 0.469 0.000 1.972 227 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 227 A C 2.435 180.220 177.584 0.333 0.000 1.169 227 A CA 1.965 54.280 52.037 0.462 0.000 0.635 227 A CB -0.461 18.759 19.000 0.366 0.000 0.810 227 A HN 0.602 nan 8.150 nan 0.000 0.446 228 S N -3.192 112.659 115.700 0.251 0.000 2.512 228 S HA 0.204 4.674 4.470 -0.000 0.000 0.216 228 S C 0.340 175.028 174.600 0.147 0.000 1.006 228 S CA -0.425 57.882 58.200 0.179 0.000 0.915 228 S CB -0.474 62.802 63.200 0.126 0.000 0.824 228 S HN 0.449 nan 8.310 nan 0.000 0.497 229 Y N 3.755 124.082 120.300 0.046 0.000 2.402 229 Y HA 0.503 5.053 4.550 -0.000 0.000 0.333 229 Y C 0.027 175.894 175.900 -0.057 0.000 1.076 229 Y CA -0.494 57.577 58.100 -0.049 0.000 1.299 229 Y CB 0.439 38.819 38.460 -0.134 0.000 1.197 229 Y HN 0.003 nan 8.280 nan 0.000 0.517 230 R N 6.136 126.270 120.500 -0.608 0.000 2.621 230 R HA 0.281 4.621 4.340 -0.000 0.000 0.292 230 R C -1.493 174.497 176.300 -0.516 0.000 0.969 230 R CA -1.087 54.856 56.100 -0.262 0.000 0.887 230 R CB 1.132 31.383 30.300 -0.082 0.000 1.180 230 R HN 0.627 nan 8.270 nan 0.000 0.450 231 F N 1.770 121.751 119.950 0.052 0.000 2.418 231 F HA 0.145 4.672 4.527 -0.000 0.000 0.341 231 F C 2.117 177.910 175.800 -0.010 0.000 1.120 231 F CA -0.180 57.868 58.000 0.080 0.000 1.232 231 F CB 0.576 39.694 39.000 0.196 0.000 1.175 231 F HN 0.338 nan 8.300 nan 0.000 0.569 232 L N 0.784 122.116 121.223 0.183 0.000 2.056 232 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 232 L C 1.212 178.135 176.870 0.088 0.000 1.078 232 L CA 1.156 56.042 54.840 0.076 0.000 0.749 232 L CB -0.245 41.851 42.059 0.061 0.000 0.901 232 L HN 0.494 nan 8.230 nan 0.000 0.433 233 R N 0.331 120.912 120.500 0.134 0.000 2.532 233 R HA 0.234 4.574 4.340 -0.000 0.000 0.295 233 R C -0.439 175.929 176.300 0.114 0.000 0.968 233 R CA -0.689 55.464 56.100 0.089 0.000 0.916 233 R CB 1.094 31.425 30.300 0.052 0.000 1.124 233 R HN -0.002 nan 8.270 nan 0.000 0.463 234 N N 2.905 121.667 118.700 0.104 0.000 2.508 234 N HA 0.133 4.873 4.740 -0.000 0.000 0.264 234 N C -0.156 175.387 175.510 0.055 0.000 1.216 234 N CA -0.098 53.029 53.050 0.128 0.000 0.943 234 N CB 0.591 39.159 38.487 0.136 0.000 1.113 234 N HN 0.440 nan 8.380 nan 0.000 0.447 235 L N 1.102 122.348 121.223 0.037 0.000 2.474 235 L HA 0.118 4.458 4.340 -0.000 0.000 0.259 235 L C 1.128 178.014 176.870 0.027 0.000 1.232 235 L CA 0.032 54.877 54.840 0.009 0.000 0.821 235 L CB 0.309 42.371 42.059 0.005 0.000 1.108 235 L HN 0.450 nan 8.230 nan 0.000 0.495 236 E N 0.000 120.208 120.200 0.013 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.408 56.400 0.014 0.000 0.976 236 E CB 0.000 29.704 29.700 0.007 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440