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 3hn6_1_E DATA FIRST_RESID -2 DATA SEQUENCE PGSMRLIIRP TYEDISKWAA NHVAQKINEF SPTKENPFIL GLPTGSSPIG DATA SEQUENCE MYKNLIELNK NKKISFQNVI TFNMDEYIGI EENHPESYHS FMWNNFFSHI DATA SEQUENCE DIKKENINIL NGNASNLKKE CEEYEKKIKS FGGIMLFVGG IGPDGHIAFN DATA SEQUENCE EPGSSLTSRT RIKTLTQDTI IANSRFFXXX XNKVPKNALT VGIGTIMDSQ DATA SEQUENCE EVLIIVNGHN KARALKHAIE KGVNHMWTIS ALQLHKNAII VSDKNATYEL DATA SEQUENCE KVGTVEYFND IERKNFNNDL 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.335 177.300 0.058 0.000 1.155 -2 P CA 0.000 63.136 63.100 0.061 0.000 0.800 -2 P CB 0.000 31.736 31.700 0.061 0.000 0.726 -1 G N 1.619 110.461 108.800 0.070 0.000 2.137 -1 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.237 -1 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.237 -1 G C 0.054 175.001 174.900 0.079 0.000 1.002 -1 G CA 0.551 45.691 45.100 0.067 0.000 0.702 -1 G HN 1.173 nan 8.290 nan 0.000 0.515 0 S N -1.345 114.415 115.700 0.100 0.000 2.661 0 S HA 0.786 5.256 4.470 -0.001 0.000 0.285 0 S C 0.196 174.891 174.600 0.158 0.000 1.138 0 S CA -0.092 58.189 58.200 0.136 0.000 0.855 0 S CB 1.797 65.091 63.200 0.155 0.000 1.136 0 S HN 1.164 nan 8.310 nan 0.000 0.484 1 M N 1.273 120.986 119.600 0.189 0.000 2.246 1 M HA 0.190 4.669 4.480 -0.001 0.000 0.327 1 M C -0.437 175.967 176.300 0.173 0.000 1.090 1 M CA 0.508 55.899 55.300 0.152 0.000 1.087 1 M CB 0.152 32.830 32.600 0.130 0.000 1.587 1 M HN 0.750 nan 8.290 nan 0.000 0.444 2 R N 3.349 123.865 120.500 0.027 0.000 2.589 2 R HA 0.645 4.985 4.340 -0.001 0.000 0.293 2 R C -1.488 174.634 176.300 -0.296 0.000 0.963 2 R CA -0.901 55.182 56.100 -0.028 0.000 0.905 2 R CB 1.709 32.009 30.300 -0.000 0.000 1.144 2 R HN 0.626 nan 8.270 nan 0.000 0.459 3 L N 4.280 125.250 121.223 -0.421 0.000 2.342 3 L HA 0.461 4.801 4.340 -0.001 0.000 0.276 3 L C -1.281 175.393 176.870 -0.326 0.000 0.997 3 L CA -0.489 54.048 54.840 -0.506 0.000 0.838 3 L CB 1.412 42.976 42.059 -0.825 0.000 1.224 3 L HN 0.501 nan 8.230 nan 0.000 0.416 4 I N 6.541 126.855 120.570 -0.427 0.000 2.312 4 I HA 0.360 4.530 4.170 -0.001 0.000 0.290 4 I C -0.121 175.743 176.117 -0.421 0.000 1.008 4 I CA -0.326 60.664 61.300 -0.517 0.000 1.226 4 I CB 0.970 38.334 38.000 -1.060 0.000 1.371 4 I HN 0.530 nan 8.210 nan 0.000 0.468 5 I N 6.650 127.050 120.570 -0.283 0.000 2.378 5 I HA 0.453 4.622 4.170 -0.001 0.000 0.291 5 I C 0.166 176.182 176.117 -0.168 0.000 0.992 5 I CA -0.587 60.597 61.300 -0.193 0.000 1.154 5 I CB 1.270 39.202 38.000 -0.113 0.000 1.315 5 I HN 0.410 nan 8.210 nan 0.000 0.448 6 R N 5.870 126.284 120.500 -0.143 0.000 2.837 6 R HA 0.423 4.763 4.340 -0.001 0.000 0.271 6 R C -2.095 174.172 176.300 -0.055 0.000 0.993 6 R CA -2.136 53.907 56.100 -0.094 0.000 0.931 6 R CB 1.329 31.573 30.300 -0.092 0.000 1.206 6 R HN 0.161 nan 8.270 nan 0.000 0.474 7 P HA -0.132 nan 4.420 nan 0.000 0.215 7 P C 0.504 177.799 177.300 -0.008 0.000 1.153 7 P CA 1.689 64.783 63.100 -0.010 0.000 0.853 7 P CB 0.252 31.952 31.700 0.000 0.000 0.788 8 T N -6.354 108.198 114.554 -0.004 0.000 2.887 8 T HA 0.287 4.637 4.350 -0.001 0.000 0.292 8 T C 0.460 175.181 174.700 0.034 0.000 1.087 8 T CA -0.760 61.355 62.100 0.024 0.000 1.009 8 T CB 0.633 69.526 68.868 0.041 0.000 1.203 8 T HN -0.097 nan 8.240 nan 0.000 0.518 9 Y N 1.429 121.707 120.300 -0.035 0.000 2.114 9 Y HA -0.135 4.415 4.550 -0.000 0.000 0.282 9 Y C 2.165 178.060 175.900 -0.008 0.000 1.165 9 Y CA 2.400 60.484 58.100 -0.027 0.000 1.148 9 Y CB -0.385 38.059 38.460 -0.027 0.000 0.972 9 Y HN 0.803 nan 8.280 nan 0.000 0.504 10 E N 0.383 120.577 120.200 -0.009 0.000 2.077 10 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 10 E C 1.841 178.387 176.600 -0.090 0.000 0.989 10 E CA 1.589 57.951 56.400 -0.063 0.000 0.800 10 E CB -0.425 29.300 29.700 0.042 0.000 0.746 10 E HN 0.546 nan 8.360 nan 0.000 0.452 11 D N 0.412 120.784 120.400 -0.047 0.000 2.097 11 D HA -0.138 4.501 4.640 -0.001 0.000 0.195 11 D C 2.120 178.411 176.300 -0.016 0.000 0.989 11 D CA 1.273 55.263 54.000 -0.018 0.000 0.827 11 D CB -0.342 40.454 40.800 -0.007 0.000 0.966 11 D HN 0.389 nan 8.370 nan 0.000 0.456 12 I N -0.853 119.665 120.570 -0.087 0.000 2.546 12 I HA -0.127 4.043 4.170 -0.001 0.000 0.255 12 I C 1.828 177.898 176.117 -0.078 0.000 1.163 12 I CA 0.885 62.142 61.300 -0.072 0.000 1.457 12 I CB -0.206 37.714 38.000 -0.133 0.000 1.092 12 I HN -0.235 nan 8.210 nan 0.000 0.434 13 S N 1.390 116.940 115.700 -0.249 0.000 2.368 13 S HA -0.152 4.318 4.470 -0.001 0.000 0.224 13 S C 1.981 176.524 174.600 -0.095 0.000 1.029 13 S CA 1.492 59.539 58.200 -0.256 0.000 0.988 13 S CB -0.311 62.650 63.200 -0.399 0.000 0.838 13 S HN 0.467 nan 8.310 nan 0.000 0.462 14 K N 0.009 120.378 120.400 -0.051 0.000 2.026 14 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 14 K C 1.945 178.566 176.600 0.034 0.000 1.048 14 K CA 1.325 57.608 56.287 -0.006 0.000 0.929 14 K CB -0.250 32.253 32.500 0.005 0.000 0.713 14 K HN 0.464 nan 8.250 nan 0.000 0.439 15 W N 1.012 122.270 121.300 -0.070 0.000 2.335 15 W HA -0.285 4.374 4.660 -0.000 0.000 0.311 15 W C 2.021 178.529 176.519 -0.019 0.000 1.213 15 W CA 2.490 59.809 57.345 -0.042 0.000 1.274 15 W CB -0.316 29.108 29.460 -0.060 0.000 1.148 15 W HN 0.202 nan 8.180 nan 0.000 0.498 16 A N 0.417 123.426 122.820 0.315 0.000 1.877 16 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 16 A C 2.042 179.631 177.584 0.010 0.000 1.186 16 A CA 2.618 54.773 52.037 0.197 0.000 0.620 16 A CB -1.604 17.456 19.000 0.101 0.000 0.822 16 A HN 0.417 nan 8.150 nan 0.000 0.443 17 A N 0.445 123.244 122.820 -0.034 0.000 1.883 17 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 17 A C 1.898 179.430 177.584 -0.087 0.000 1.186 17 A CA 1.966 53.977 52.037 -0.043 0.000 0.624 17 A CB -0.690 18.296 19.000 -0.024 0.000 0.822 17 A HN 0.570 nan 8.150 nan 0.000 0.444 18 N N -1.069 117.537 118.700 -0.157 0.000 2.188 18 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 18 N C 1.582 176.907 175.510 -0.309 0.000 1.018 18 N CA 1.648 54.563 53.050 -0.225 0.000 0.858 18 N CB -0.700 37.629 38.487 -0.263 0.000 0.989 18 N HN 0.806 nan 8.380 nan 0.000 0.426 19 H N 0.746 119.503 119.070 -0.521 0.000 2.353 19 H HA 0.031 4.587 4.556 -0.001 0.000 0.300 19 H C 1.845 177.030 175.328 -0.239 0.000 1.090 19 H CA 1.422 57.166 56.048 -0.506 0.000 1.327 19 H CB -0.075 29.252 29.762 -0.726 0.000 1.383 19 H HN -0.101 nan 8.280 nan 0.000 0.508 20 V N 0.622 120.456 119.914 -0.133 0.000 2.295 20 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 20 V C 2.721 178.669 176.094 -0.242 0.000 1.049 20 V CA 1.695 63.921 62.300 -0.124 0.000 1.024 20 V CB -1.247 30.581 31.823 0.008 0.000 0.648 20 V HN 0.691 nan 8.190 nan 0.000 0.447 21 A N -1.070 121.626 122.820 -0.207 0.000 1.902 21 A HA -0.316 4.004 4.320 -0.001 0.000 0.217 21 A C 2.214 179.634 177.584 -0.272 0.000 1.181 21 A CA 2.168 54.060 52.037 -0.242 0.000 0.623 21 A CB -0.542 18.356 19.000 -0.170 0.000 0.818 21 A HN 0.595 nan 8.150 nan 0.000 0.443 22 Q N -0.518 119.114 119.800 -0.280 0.000 2.061 22 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 22 Q C 1.994 177.835 176.000 -0.264 0.000 0.984 22 Q CA 1.744 57.389 55.803 -0.264 0.000 0.846 22 Q CB -0.053 28.501 28.738 -0.307 0.000 0.902 22 Q HN 0.475 nan 8.270 nan 0.000 0.421 23 K N 0.201 120.393 120.400 -0.346 0.000 2.057 23 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 23 K C 2.066 178.492 176.600 -0.289 0.000 1.049 23 K CA 1.031 57.181 56.287 -0.227 0.000 0.931 23 K CB -0.273 32.140 32.500 -0.144 0.000 0.714 23 K HN 0.331 nan 8.250 nan 0.000 0.440 24 I N 1.844 122.055 120.570 -0.598 0.000 2.142 24 I HA -0.299 3.870 4.170 -0.001 0.000 0.240 24 I C 1.943 177.892 176.117 -0.280 0.000 1.078 24 I CA 1.118 61.952 61.300 -0.777 0.000 1.343 24 I CB -0.420 37.078 38.000 -0.837 0.000 1.046 24 I HN 0.149 nan 8.210 nan 0.000 0.405 25 N N 0.813 119.372 118.700 -0.234 0.000 2.149 25 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 25 N C 1.746 177.216 175.510 -0.066 0.000 1.019 25 N CA 1.388 54.355 53.050 -0.138 0.000 0.857 25 N CB -0.298 38.103 38.487 -0.143 0.000 0.997 25 N HN 0.461 nan 8.380 nan 0.000 0.426 26 E N -0.410 119.764 120.200 -0.045 0.000 2.106 26 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 26 E C 1.487 178.130 176.600 0.071 0.000 0.984 26 E CA 0.491 56.894 56.400 0.004 0.000 0.806 26 E CB -0.142 29.564 29.700 0.011 0.000 0.750 26 E HN 0.282 nan 8.360 nan 0.000 0.458 27 F N 1.099 121.049 119.950 -0.001 0.000 2.325 27 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 27 F C 0.866 176.689 175.800 0.038 0.000 1.090 27 F CA 1.060 59.105 58.000 0.075 0.000 1.392 27 F CB 0.287 39.439 39.000 0.253 0.000 1.053 27 F HN -0.253 nan 8.300 nan 0.000 0.521 28 S N 1.279 117.000 115.700 0.035 0.000 3.477 28 S HA -0.126 4.343 4.470 -0.001 0.000 0.426 28 S C -2.381 172.198 174.600 -0.034 0.000 0.874 28 S CA 0.024 58.196 58.200 -0.046 0.000 1.341 28 S CB -1.255 61.883 63.200 -0.105 0.000 0.917 28 S HN 0.347 nan 8.310 nan 0.000 0.607 29 P HA 0.371 nan 4.420 nan 0.000 0.279 29 P C 0.117 177.478 177.300 0.101 0.000 1.239 29 P CA -0.181 63.076 63.100 0.260 0.000 0.789 29 P CB 1.184 33.107 31.700 0.372 0.000 0.933 30 T N -2.511 112.099 114.554 0.094 0.000 2.927 30 T HA 0.592 4.941 4.350 -0.001 0.000 0.286 30 T C 1.427 176.174 174.700 0.079 0.000 1.040 30 T CA -0.270 61.864 62.100 0.055 0.000 1.010 30 T CB 0.795 69.676 68.868 0.022 0.000 1.177 30 T HN 0.253 nan 8.240 nan 0.000 0.546 31 K N 0.260 120.694 120.400 0.057 0.000 2.147 31 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 31 K C 1.905 178.553 176.600 0.080 0.000 1.049 31 K CA 2.182 58.506 56.287 0.062 0.000 0.936 31 K CB -1.255 31.272 32.500 0.045 0.000 0.722 31 K HN 0.835 nan 8.250 nan 0.000 0.446 32 E N 0.161 120.404 120.200 0.072 0.000 2.112 32 E HA 0.017 4.367 4.350 -0.001 0.000 0.190 32 E C 0.110 176.776 176.600 0.111 0.000 0.979 32 E CA 1.036 57.483 56.400 0.079 0.000 0.814 32 E CB 0.183 29.914 29.700 0.052 0.000 0.762 32 E HN 0.719 nan 8.360 nan 0.000 0.460 33 N N 1.420 120.196 118.700 0.127 0.000 2.904 33 N HA 0.181 4.921 4.740 -0.001 0.000 0.257 33 N C -2.705 173.002 175.510 0.328 0.000 1.363 33 N CA -1.235 51.941 53.050 0.211 0.000 0.856 33 N CB 1.455 40.028 38.487 0.144 0.000 1.166 33 N HN 0.030 nan 8.380 nan 0.000 0.499 34 P HA 0.068 nan 4.420 nan 0.000 0.274 34 P C -0.807 176.595 177.300 0.169 0.000 1.246 34 P CA -0.355 62.865 63.100 0.200 0.000 0.795 34 P CB 0.914 32.645 31.700 0.051 0.000 1.006 35 F N 1.566 121.488 119.950 -0.047 0.000 2.404 35 F HA 0.343 4.869 4.527 -0.001 0.000 0.345 35 F C -0.033 175.636 175.800 -0.218 0.000 1.110 35 F CA -0.615 57.209 58.000 -0.294 0.000 1.130 35 F CB 0.423 39.301 39.000 -0.203 0.000 1.129 35 F HN 0.038 nan 8.300 nan 0.000 0.500 36 I N 7.893 128.030 120.570 -0.722 0.000 2.330 36 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 36 I C -0.974 174.927 176.117 -0.359 0.000 1.001 36 I CA -0.835 60.228 61.300 -0.394 0.000 1.193 36 I CB 0.924 38.747 38.000 -0.294 0.000 1.345 36 I HN 0.442 nan 8.210 nan 0.000 0.461 37 L N 5.978 127.177 121.223 -0.041 0.000 2.356 37 L HA 0.824 5.164 4.340 -0.001 0.000 0.277 37 L C 0.058 176.870 176.870 -0.097 0.000 0.996 37 L CA 0.023 54.900 54.840 0.061 0.000 0.822 37 L CB 1.864 44.111 42.059 0.312 0.000 1.256 37 L HN 0.645 nan 8.230 nan 0.000 0.413 38 G N 5.287 113.834 108.800 -0.421 0.000 2.389 38 G HA2 0.667 4.627 3.960 -0.001 0.000 0.328 38 G HA3 0.667 4.627 3.960 -0.001 0.000 0.328 38 G C -1.337 173.197 174.900 -0.609 0.000 1.133 38 G CA -0.497 43.921 45.100 -1.136 0.000 0.891 38 G HN 0.609 nan 8.290 nan 0.000 0.485 39 L N 2.204 123.290 121.223 -0.229 0.000 2.393 39 L HA 0.578 4.918 4.340 -0.001 0.000 0.260 39 L C -2.313 174.729 176.870 0.287 0.000 1.002 39 L CA -2.024 52.897 54.840 0.135 0.000 0.818 39 L CB 3.481 45.665 42.059 0.209 0.000 1.369 39 L HN 0.376 nan 8.230 nan 0.000 0.412 40 P HA 0.450 nan 4.420 nan 0.000 0.287 40 P C -1.153 176.261 177.300 0.190 0.000 1.290 40 P CA -0.387 62.825 63.100 0.186 0.000 0.889 40 P CB 2.196 33.955 31.700 0.099 0.000 1.190 41 T N -3.271 111.302 114.554 0.031 0.000 2.708 41 T HA 0.765 5.115 4.350 -0.001 0.000 0.256 41 T C 0.473 175.050 174.700 -0.204 0.000 0.946 41 T CA -0.133 61.817 62.100 -0.251 0.000 1.039 41 T CB 0.281 68.742 68.868 -0.678 0.000 1.557 41 T HN 0.813 nan 8.240 nan 0.000 0.576 42 G N 0.165 108.718 108.800 -0.411 0.000 2.757 42 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.638 42 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.638 42 G C 0.762 175.756 174.900 0.157 0.000 1.344 42 G CA 0.667 45.726 45.100 -0.068 0.000 0.855 42 G HN 1.839 nan 8.290 nan 0.000 0.537 43 S N -0.982 114.821 115.700 0.172 0.000 2.428 43 S HA 0.005 4.475 4.470 -0.001 0.000 0.230 43 S C 2.426 177.137 174.600 0.185 0.000 1.014 43 S CA 1.985 60.301 58.200 0.193 0.000 0.957 43 S CB -0.237 63.023 63.200 0.101 0.000 0.784 43 S HN 1.334 nan 8.310 nan 0.000 0.499 44 S N 3.283 119.072 115.700 0.148 0.000 2.368 44 S HA -0.044 4.426 4.470 -0.001 0.000 0.226 44 S C -0.602 174.114 174.600 0.192 0.000 1.044 44 S CA 1.807 60.118 58.200 0.185 0.000 1.062 44 S CB -1.132 62.116 63.200 0.081 0.000 0.931 44 S HN 0.653 nan 8.310 nan 0.000 0.440 45 P HA 0.166 nan 4.420 nan 0.000 0.249 45 P C 1.130 178.390 177.300 -0.068 0.000 1.229 45 P CA 0.228 63.242 63.100 -0.142 0.000 0.788 45 P CB -0.134 31.338 31.700 -0.381 0.000 1.072 46 I N 1.168 121.871 120.570 0.222 0.000 2.091 46 I HA -0.199 3.971 4.170 -0.001 0.000 0.239 46 I C 2.630 178.848 176.117 0.168 0.000 1.061 46 I CA 2.175 63.632 61.300 0.262 0.000 1.317 46 I CB -2.127 36.022 38.000 0.247 0.000 1.031 46 I HN 0.051 nan 8.210 nan 0.000 0.401 47 G N 0.778 109.706 108.800 0.214 0.000 2.624 47 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.221 47 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.221 47 G C 1.761 176.617 174.900 -0.074 0.000 1.169 47 G CA 1.435 46.555 45.100 0.033 0.000 0.771 47 G HN 0.416 nan 8.290 nan 0.000 0.598 48 M N -1.176 118.325 119.600 -0.164 0.000 2.132 48 M HA -0.034 4.445 4.480 -0.001 0.000 0.263 48 M C 2.432 178.627 176.300 -0.175 0.000 1.065 48 M CA 1.394 56.569 55.300 -0.208 0.000 1.122 48 M CB -0.148 32.265 32.600 -0.312 0.000 1.365 48 M HN 0.290 nan 8.290 nan 0.000 0.411 49 Y N 1.059 121.260 120.300 -0.165 0.000 2.181 49 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 49 Y C 2.370 178.253 175.900 -0.028 0.000 1.146 49 Y CA 1.509 59.454 58.100 -0.259 0.000 1.164 49 Y CB -0.759 37.507 38.460 -0.323 0.000 0.982 49 Y HN 0.241 nan 8.280 nan 0.000 0.515 50 K N -0.137 120.340 120.400 0.130 0.000 2.057 50 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 50 K C 1.808 178.456 176.600 0.081 0.000 1.049 50 K CA 1.383 57.719 56.287 0.082 0.000 0.931 50 K CB -0.215 32.316 32.500 0.051 0.000 0.714 50 K HN 0.343 nan 8.250 nan 0.000 0.440 51 N N 0.897 119.632 118.700 0.059 0.000 2.188 51 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 51 N C 1.844 177.415 175.510 0.102 0.000 1.018 51 N CA 0.909 53.990 53.050 0.052 0.000 0.858 51 N CB 0.006 38.498 38.487 0.009 0.000 0.989 51 N HN 0.149 nan 8.380 nan 0.000 0.426 52 L N 0.698 122.020 121.223 0.166 0.000 2.217 52 L HA -0.033 4.306 4.340 -0.001 0.000 0.211 52 L C 2.137 179.231 176.870 0.374 0.000 1.107 52 L CA 0.462 55.487 54.840 0.308 0.000 0.783 52 L CB -0.181 42.145 42.059 0.445 0.000 0.919 52 L HN 0.079 nan 8.230 nan 0.000 0.442 53 I N 0.319 121.077 120.570 0.313 0.000 2.142 53 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 53 I C 3.132 179.332 176.117 0.137 0.000 1.078 53 I CA 1.691 63.117 61.300 0.209 0.000 1.343 53 I CB -0.691 37.388 38.000 0.131 0.000 1.046 53 I HN 0.311 nan 8.210 nan 0.000 0.405 54 E N 1.249 121.509 120.200 0.100 0.000 2.086 54 E HA -0.250 4.099 4.350 -0.001 0.000 0.200 54 E C 2.026 178.666 176.600 0.068 0.000 1.012 54 E CA 1.894 58.333 56.400 0.066 0.000 0.812 54 E CB -1.264 28.464 29.700 0.046 0.000 0.743 54 E HN 0.541 nan 8.360 nan 0.000 0.453 55 L N 0.352 121.626 121.223 0.086 0.000 2.141 55 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 55 L C 2.772 179.683 176.870 0.068 0.000 1.094 55 L CA 1.607 56.484 54.840 0.062 0.000 0.763 55 L CB -0.293 41.798 42.059 0.054 0.000 0.908 55 L HN 0.476 nan 8.230 nan 0.000 0.437 56 N N 0.444 119.223 118.700 0.133 0.000 2.171 56 N HA -0.200 4.539 4.740 -0.001 0.000 0.184 56 N C 2.095 177.652 175.510 0.078 0.000 1.021 56 N CA 1.502 54.633 53.050 0.135 0.000 0.854 56 N CB 0.140 38.780 38.487 0.255 0.000 0.994 56 N HN 0.266 nan 8.380 nan 0.000 0.426 57 K N 0.891 121.334 120.400 0.072 0.000 2.155 57 K HA -0.015 4.305 4.320 -0.001 0.000 0.203 57 K C 1.293 177.911 176.600 0.030 0.000 1.052 57 K CA 1.262 57.578 56.287 0.048 0.000 0.948 57 K CB -0.662 31.866 32.500 0.046 0.000 0.728 57 K HN 0.299 nan 8.250 nan 0.000 0.448 58 N N 0.171 118.887 118.700 0.027 0.000 2.421 58 N HA 0.093 4.833 4.740 -0.001 0.000 0.201 58 N C 0.693 176.205 175.510 0.002 0.000 1.198 58 N CA 0.903 53.961 53.050 0.013 0.000 0.838 58 N CB 0.146 38.640 38.487 0.011 0.000 1.011 58 N HN 0.634 nan 8.380 nan 0.000 0.463 59 K N 0.490 120.892 120.400 0.003 0.000 2.975 59 K HA -0.296 4.024 4.320 -0.001 0.000 0.257 59 K C 0.954 177.536 176.600 -0.030 0.000 1.005 59 K CA 1.767 58.047 56.287 -0.012 0.000 0.738 59 K CB -2.917 29.576 32.500 -0.011 0.000 1.236 59 K HN 0.513 nan 8.250 nan 0.000 0.483 60 K N -1.059 119.322 120.400 -0.033 0.000 2.404 60 K HA 0.503 4.822 4.320 -0.001 0.000 0.194 60 K C 0.433 176.975 176.600 -0.097 0.000 1.023 60 K CA 0.639 56.893 56.287 -0.055 0.000 1.094 60 K CB 0.127 32.602 32.500 -0.042 0.000 0.841 60 K HN 0.731 nan 8.250 nan 0.000 0.523 61 I N -0.974 119.525 120.570 -0.119 0.000 2.721 61 I HA 0.034 4.204 4.170 -0.001 0.000 0.292 61 I C -2.077 173.894 176.117 -0.244 0.000 1.674 61 I CA -0.463 60.698 61.300 -0.231 0.000 0.993 61 I CB 2.084 39.885 38.000 -0.331 0.000 1.448 61 I HN -0.175 nan 8.210 nan 0.000 0.500 62 S N 4.714 120.225 115.700 -0.314 0.000 2.521 62 S HA 0.609 5.078 4.470 -0.001 0.000 0.295 62 S C -0.485 173.921 174.600 -0.324 0.000 1.098 62 S CA -0.409 57.661 58.200 -0.216 0.000 0.999 62 S CB 1.148 64.287 63.200 -0.100 0.000 1.034 62 S HN 0.474 nan 8.310 nan 0.000 0.483 63 F N 2.482 122.403 119.950 -0.047 0.000 2.693 63 F HA 0.286 4.813 4.527 -0.001 0.000 0.303 63 F C 2.351 178.115 175.800 -0.061 0.000 1.097 63 F CA -0.267 57.701 58.000 -0.054 0.000 1.330 63 F CB 0.256 39.204 39.000 -0.086 0.000 1.067 63 F HN 0.567 nan 8.300 nan 0.000 0.565 64 Q N 0.519 120.360 119.800 0.069 0.000 2.112 64 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 64 Q C 0.674 176.690 176.000 0.027 0.000 0.987 64 Q CA 1.215 57.038 55.803 0.033 0.000 0.858 64 Q CB -0.192 28.554 28.738 0.014 0.000 0.905 64 Q HN 0.409 nan 8.270 nan 0.000 0.420 65 N N 0.008 118.729 118.700 0.034 0.000 2.458 65 N HA 0.132 4.871 4.740 -0.001 0.000 0.274 65 N C -1.033 174.525 175.510 0.080 0.000 1.242 65 N CA 0.060 53.140 53.050 0.050 0.000 0.904 65 N CB 1.499 40.026 38.487 0.066 0.000 1.206 65 N HN -0.099 nan 8.380 nan 0.000 0.510 66 V N 1.938 121.904 119.914 0.087 0.000 2.357 66 V HA 0.429 4.549 4.120 -0.001 0.000 0.284 66 V C 0.348 176.456 176.094 0.023 0.000 1.018 66 V CA -0.640 61.745 62.300 0.142 0.000 0.841 66 V CB 1.696 33.691 31.823 0.287 0.000 0.991 66 V HN 0.094 nan 8.190 nan 0.000 0.437 67 I N 5.075 125.593 120.570 -0.087 0.000 2.342 67 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 67 I C 0.685 176.685 176.117 -0.196 0.000 1.010 67 I CA 0.120 61.253 61.300 -0.278 0.000 1.308 67 I CB 1.763 39.407 38.000 -0.595 0.000 1.400 67 I HN 0.730 nan 8.210 nan 0.000 0.488 68 T N 2.561 116.967 114.554 -0.247 0.000 2.918 68 T HA 0.677 5.027 4.350 -0.001 0.000 0.286 68 T C -0.696 173.834 174.700 -0.283 0.000 1.026 68 T CA -0.651 61.390 62.100 -0.098 0.000 1.031 68 T CB 1.419 70.342 68.868 0.093 0.000 1.046 68 T HN 0.172 nan 8.240 nan 0.000 0.479 69 F N 1.165 121.081 119.950 -0.056 0.000 2.518 69 F HA 0.506 5.033 4.527 -0.001 0.000 0.323 69 F C 0.329 176.190 175.800 0.102 0.000 1.129 69 F CA -0.912 57.105 58.000 0.027 0.000 0.920 69 F CB 2.163 41.111 39.000 -0.085 0.000 1.160 69 F HN 0.585 nan 8.300 nan 0.000 0.440 70 N N 1.894 120.845 118.700 0.418 0.000 2.476 70 N HA 0.428 5.168 4.740 -0.001 0.000 0.275 70 N C 0.753 176.501 175.510 0.397 0.000 1.190 70 N CA -0.512 52.742 53.050 0.339 0.000 0.977 70 N CB 1.053 39.676 38.487 0.226 0.000 1.200 70 N HN 0.615 nan 8.380 nan 0.000 0.515 71 M N -0.198 119.578 119.600 0.293 0.000 2.388 71 M HA 0.054 4.533 4.480 -0.001 0.000 0.265 71 M C -0.572 175.744 176.300 0.026 0.000 1.088 71 M CA 0.962 56.401 55.300 0.232 0.000 1.134 71 M CB -0.250 32.437 32.600 0.145 0.000 1.384 71 M HN 0.614 nan 8.290 nan 0.000 0.447 72 D N -1.748 118.581 120.400 -0.118 0.000 2.713 72 D HA 0.557 5.197 4.640 -0.001 0.000 0.306 72 D C -1.033 175.016 176.300 -0.419 0.000 1.299 72 D CA -0.794 53.048 54.000 -0.263 0.000 0.823 72 D CB 1.023 41.688 40.800 -0.225 0.000 1.353 72 D HN -0.083 nan 8.370 nan 0.000 0.447 73 E N -1.528 118.435 120.200 -0.396 0.000 2.389 73 E HA 0.347 4.697 4.350 -0.001 0.000 0.281 73 E C -1.937 174.602 176.600 -0.102 0.000 1.072 73 E CA -0.574 55.670 56.400 -0.261 0.000 0.845 73 E CB 0.735 30.466 29.700 0.051 0.000 1.239 73 E HN 0.451 nan 8.360 nan 0.000 0.434 74 Y N 1.958 122.365 120.300 0.179 0.000 2.480 74 Y HA 0.289 4.839 4.550 -0.001 0.000 0.338 74 Y C 0.707 176.643 175.900 0.060 0.000 1.220 74 Y CA -0.119 58.056 58.100 0.126 0.000 1.430 74 Y CB 0.633 39.222 38.460 0.215 0.000 1.311 74 Y HN 0.373 nan 8.280 nan 0.000 0.575 75 I N 2.216 122.899 120.570 0.188 0.000 2.371 75 I HA 0.191 4.361 4.170 -0.001 0.000 0.290 75 I C 0.869 177.035 176.117 0.082 0.000 1.028 75 I CA 0.262 61.618 61.300 0.094 0.000 1.345 75 I CB 0.723 38.738 38.000 0.025 0.000 1.407 75 I HN 0.954 nan 8.210 nan 0.000 0.501 76 G N 5.843 114.686 108.800 0.073 0.000 2.198 76 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.257 76 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.257 76 G C -0.278 174.653 174.900 0.053 0.000 1.042 76 G CA -0.207 44.923 45.100 0.049 0.000 0.791 76 G HN 0.565 nan 8.290 nan 0.000 0.502 77 I N -0.204 120.421 120.570 0.092 0.000 2.493 77 I HA 0.532 4.702 4.170 -0.001 0.000 0.298 77 I C 0.143 176.328 176.117 0.113 0.000 0.998 77 I CA -1.187 60.165 61.300 0.087 0.000 1.137 77 I CB 1.076 39.134 38.000 0.097 0.000 1.310 77 I HN 0.096 nan 8.210 nan 0.000 0.445 78 E N 4.738 125.014 120.200 0.126 0.000 2.415 78 E HA -0.023 4.326 4.350 -0.001 0.000 0.263 78 E C 0.545 177.211 176.600 0.110 0.000 0.995 78 E CA 0.337 56.798 56.400 0.102 0.000 0.915 78 E CB 0.507 30.273 29.700 0.110 0.000 0.951 78 E HN 0.497 nan 8.360 nan 0.000 0.449 79 E N 2.053 122.257 120.200 0.008 0.000 2.160 79 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 79 E C 1.339 177.962 176.600 0.039 0.000 0.991 79 E CA 0.710 57.075 56.400 -0.059 0.000 0.810 79 E CB 0.015 29.486 29.700 -0.382 0.000 0.742 79 E HN 0.443 nan 8.360 nan 0.000 0.466 80 N N 0.519 119.231 118.700 0.020 0.000 2.494 80 N HA -0.123 4.616 4.740 -0.001 0.000 0.182 80 N C 0.319 175.860 175.510 0.051 0.000 1.076 80 N CA 0.101 53.157 53.050 0.010 0.000 0.908 80 N CB 0.107 38.575 38.487 -0.032 0.000 0.967 80 N HN 0.172 nan 8.380 nan 0.000 0.449 81 H N 2.425 121.502 119.070 0.012 0.000 3.064 81 H HA 0.005 4.560 4.556 -0.001 0.000 0.329 81 H C -1.407 173.920 175.328 -0.001 0.000 1.020 81 H CA -0.677 55.371 56.048 0.001 0.000 1.402 81 H CB 1.455 31.235 29.762 0.030 0.000 1.379 81 H HN 0.193 nan 8.280 nan 0.000 0.594 82 P HA -0.124 nan 4.420 nan 0.000 0.220 82 P C 0.567 177.919 177.300 0.085 0.000 1.148 82 P CA 1.077 64.184 63.100 0.013 0.000 0.803 82 P CB 0.512 32.142 31.700 -0.116 0.000 0.782 83 E N 0.074 120.427 120.200 0.256 0.000 2.479 83 E HA 0.044 4.394 4.350 -0.001 0.000 0.193 83 E C 0.961 177.667 176.600 0.176 0.000 1.049 83 E CA 0.108 56.561 56.400 0.089 0.000 0.870 83 E CB -0.215 29.456 29.700 -0.049 0.000 0.944 83 E HN 0.327 nan 8.360 nan 0.000 0.492 84 S N -0.517 115.335 115.700 0.252 0.000 2.593 84 S HA 0.130 4.599 4.470 -0.001 0.000 0.269 84 S C 1.023 175.793 174.600 0.283 0.000 1.334 84 S CA -0.469 57.951 58.200 0.365 0.000 1.015 84 S CB 0.516 63.938 63.200 0.370 0.000 0.912 84 S HN 0.064 nan 8.310 nan 0.000 0.541 85 Y N 0.727 121.190 120.300 0.272 0.000 2.200 85 Y HA -0.101 4.448 4.550 -0.001 0.000 0.290 85 Y C 2.589 178.633 175.900 0.240 0.000 1.137 85 Y CA 2.167 60.364 58.100 0.162 0.000 1.163 85 Y CB -0.853 37.617 38.460 0.018 0.000 0.988 85 Y HN 0.815 nan 8.280 nan 0.000 0.518 86 H N -0.868 118.436 119.070 0.389 0.000 2.267 86 H HA -0.231 4.325 4.556 -0.001 0.000 0.291 86 H C 2.413 178.005 175.328 0.440 0.000 1.094 86 H CA 2.318 58.616 56.048 0.417 0.000 1.227 86 H CB -0.518 29.444 29.762 0.332 0.000 1.351 86 H HN 0.150 nan 8.280 nan 0.000 0.483 87 S N -0.318 115.643 115.700 0.435 0.000 2.402 87 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 87 S C 1.868 176.604 174.600 0.226 0.000 1.021 87 S CA 1.021 59.400 58.200 0.298 0.000 0.974 87 S CB -0.361 62.950 63.200 0.186 0.000 0.800 87 S HN 0.359 nan 8.310 nan 0.000 0.484 88 F N 2.267 122.244 119.950 0.046 0.000 2.102 88 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 88 F C 2.102 177.836 175.800 -0.110 0.000 1.105 88 F CA 1.384 59.344 58.000 -0.066 0.000 1.239 88 F CB -0.282 38.631 39.000 -0.145 0.000 0.991 88 F HN 0.084 nan 8.300 nan 0.000 0.474 89 M N -0.898 118.796 119.600 0.157 0.000 2.099 89 M HA -0.191 4.289 4.480 -0.001 0.000 0.262 89 M C 2.090 178.093 176.300 -0.494 0.000 1.067 89 M CA 1.490 56.601 55.300 -0.315 0.000 1.124 89 M CB -1.850 30.495 32.600 -0.425 0.000 1.353 89 M HN 0.350 nan 8.290 nan 0.000 0.410 90 W N 1.696 122.953 121.300 -0.071 0.000 2.315 90 W HA -0.244 4.416 4.660 -0.001 0.000 0.323 90 W C 2.283 178.741 176.519 -0.102 0.000 1.233 90 W CA 1.511 58.859 57.345 0.006 0.000 1.267 90 W CB -0.989 28.520 29.460 0.082 0.000 1.160 90 W HN 0.310 nan 8.180 nan 0.000 0.474 91 N N -0.445 118.319 118.700 0.106 0.000 2.244 91 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 91 N C 1.089 176.577 175.510 -0.037 0.000 1.016 91 N CA 1.401 54.461 53.050 0.017 0.000 0.866 91 N CB -0.843 37.627 38.487 -0.028 0.000 0.980 91 N HN 0.368 nan 8.380 nan 0.000 0.430 92 N N -1.191 117.341 118.700 -0.280 0.000 2.325 92 N HA 0.040 4.780 4.740 -0.001 0.000 0.182 92 N C 0.335 175.727 175.510 -0.196 0.000 1.088 92 N CA 0.308 53.148 53.050 -0.351 0.000 0.879 92 N CB 0.531 38.541 38.487 -0.795 0.000 0.983 92 N HN 0.137 nan 8.380 nan 0.000 0.471 93 F N -0.656 119.004 119.950 -0.483 0.000 1.806 93 F HA 0.236 4.763 4.527 -0.000 0.000 0.245 93 F C 0.940 176.535 175.800 -0.343 0.000 1.158 93 F CA -0.318 57.366 58.000 -0.526 0.000 1.289 93 F CB -0.445 37.897 39.000 -1.096 0.000 1.718 93 F HN -0.306 nan 8.300 nan 0.000 0.480 94 F N 1.276 120.871 119.950 -0.592 0.000 2.269 94 F HA -0.042 4.485 4.527 -0.001 0.000 0.301 94 F C 2.505 177.904 175.800 -0.668 0.000 1.082 94 F CA 1.421 58.847 58.000 -0.957 0.000 1.360 94 F CB -1.621 36.408 39.000 -1.619 0.000 1.041 94 F HN -0.064 nan 8.300 nan 0.000 0.512 95 S N -1.747 113.818 115.700 -0.226 0.000 2.515 95 S HA -0.089 4.381 4.470 -0.001 0.000 0.231 95 S C 1.234 175.592 174.600 -0.404 0.000 0.987 95 S CA 0.634 58.708 58.200 -0.209 0.000 0.936 95 S CB -0.371 62.634 63.200 -0.326 0.000 0.766 95 S HN 0.459 nan 8.310 nan 0.000 0.528 96 H N 0.079 119.072 119.070 -0.129 0.000 2.784 96 H HA 0.410 4.966 4.556 -0.001 0.000 0.273 96 H C 0.219 175.458 175.328 -0.147 0.000 1.112 96 H CA -0.021 55.964 56.048 -0.104 0.000 1.162 96 H CB 0.335 30.050 29.762 -0.079 0.000 1.586 96 H HN 0.439 nan 8.280 nan 0.000 0.548 97 I N -1.718 118.753 120.570 -0.166 0.000 2.994 97 I HA 0.249 4.419 4.170 -0.001 0.000 0.306 97 I C -0.155 175.888 176.117 -0.123 0.000 1.195 97 I CA -1.203 59.987 61.300 -0.183 0.000 1.001 97 I CB 2.501 40.175 38.000 -0.544 0.000 1.244 97 I HN -0.227 nan 8.210 nan 0.000 0.437 98 D N 4.300 124.701 120.400 0.002 0.000 2.982 98 D HA 0.133 4.772 4.640 -0.001 0.000 0.238 98 D C -0.079 176.231 176.300 0.017 0.000 1.168 98 D CA 0.052 54.062 54.000 0.016 0.000 0.947 98 D CB 0.265 41.093 40.800 0.046 0.000 1.147 98 D HN 0.638 nan 8.370 nan 0.000 0.450 99 I N -0.160 120.353 120.570 -0.095 0.000 2.532 99 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 99 I C 0.186 176.227 176.117 -0.128 0.000 1.014 99 I CA -0.791 60.425 61.300 -0.141 0.000 1.340 99 I CB 0.974 38.742 38.000 -0.387 0.000 1.422 99 I HN -0.164 nan 8.210 nan 0.000 0.528 100 K N 5.681 126.018 120.400 -0.105 0.000 2.276 100 K HA 0.101 4.421 4.320 -0.001 0.000 0.283 100 K C 0.586 177.128 176.600 -0.098 0.000 1.044 100 K CA -0.313 55.933 56.287 -0.069 0.000 0.944 100 K CB 1.491 33.965 32.500 -0.042 0.000 1.012 100 K HN 0.447 nan 8.250 nan 0.000 0.472 101 K N 2.819 123.213 120.400 -0.009 0.000 2.063 101 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 101 K C 1.591 178.199 176.600 0.012 0.000 1.048 101 K CA 1.836 58.164 56.287 0.068 0.000 0.928 101 K CB 0.197 32.775 32.500 0.131 0.000 0.713 101 K HN 0.643 nan 8.250 nan 0.000 0.442 102 E N -0.509 119.689 120.200 -0.004 0.000 2.482 102 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 102 E C 0.530 177.101 176.600 -0.048 0.000 1.047 102 E CA 0.688 57.087 56.400 -0.003 0.000 0.869 102 E CB -0.109 29.602 29.700 0.018 0.000 0.836 102 E HN 0.265 nan 8.360 nan 0.000 0.520 103 N N 0.705 119.336 118.700 -0.114 0.000 2.398 103 N HA 0.186 4.925 4.740 -0.001 0.000 0.188 103 N C -0.022 175.305 175.510 -0.305 0.000 1.122 103 N CA 0.206 53.143 53.050 -0.188 0.000 0.866 103 N CB 0.440 38.825 38.487 -0.170 0.000 0.970 103 N HN 0.272 nan 8.380 nan 0.000 0.462 104 I N 1.223 121.618 120.570 -0.292 0.000 2.336 104 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 104 I C -0.384 175.602 176.117 -0.219 0.000 0.991 104 I CA -0.458 60.618 61.300 -0.372 0.000 1.227 104 I CB 0.908 38.612 38.000 -0.493 0.000 1.366 104 I HN -0.144 nan 8.210 nan 0.000 0.466 105 N N 8.460 126.996 118.700 -0.273 0.000 2.346 105 N HA 0.625 5.365 4.740 -0.001 0.000 0.289 105 N C -1.070 174.531 175.510 0.151 0.000 1.027 105 N CA -0.430 52.529 53.050 -0.151 0.000 0.864 105 N CB 2.857 40.937 38.487 -0.678 0.000 1.370 105 N HN 0.393 nan 8.380 nan 0.000 0.481 106 I N 1.818 122.543 120.570 0.258 0.000 2.656 106 I HA 0.289 4.459 4.170 -0.001 0.000 0.292 106 I C -0.127 176.081 176.117 0.150 0.000 1.144 106 I CA -0.821 60.569 61.300 0.150 0.000 1.038 106 I CB 2.503 40.379 38.000 -0.207 0.000 1.244 106 I HN 0.208 nan 8.210 nan 0.000 0.420 107 L N 4.356 125.509 121.223 -0.115 0.000 2.525 107 L HA -0.010 4.330 4.340 -0.001 0.000 0.278 107 L C 0.552 177.479 176.870 0.095 0.000 1.218 107 L CA 0.312 55.038 54.840 -0.190 0.000 0.878 107 L CB -0.035 41.790 42.059 -0.390 0.000 1.127 107 L HN 0.539 nan 8.230 nan 0.000 0.492 108 N N 2.120 120.898 118.700 0.130 0.000 2.439 108 N HA 0.131 4.871 4.740 -0.001 0.000 0.243 108 N C 0.806 176.381 175.510 0.109 0.000 1.088 108 N CA -0.079 53.075 53.050 0.173 0.000 0.940 108 N CB 1.407 39.986 38.487 0.153 0.000 1.180 108 N HN 0.636 nan 8.380 nan 0.000 0.505 109 G N 2.435 111.313 108.800 0.129 0.000 2.848 109 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.208 109 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.208 109 G C 0.679 175.625 174.900 0.077 0.000 1.152 109 G CA -0.054 45.102 45.100 0.092 0.000 0.789 109 G HN 0.604 nan 8.290 nan 0.000 0.531 110 N N 0.348 119.091 118.700 0.073 0.000 2.177 110 N HA 0.187 4.927 4.740 -0.001 0.000 0.218 110 N C 0.993 176.530 175.510 0.045 0.000 1.182 110 N CA -0.010 53.071 53.050 0.052 0.000 0.882 110 N CB 0.992 39.505 38.487 0.043 0.000 1.052 110 N HN 0.237 nan 8.380 nan 0.000 0.519 111 A N 1.085 123.937 122.820 0.053 0.000 2.587 111 A HA 0.054 4.374 4.320 -0.001 0.000 0.233 111 A C 1.510 179.115 177.584 0.036 0.000 1.049 111 A CA 0.361 52.427 52.037 0.049 0.000 0.754 111 A CB 0.269 19.302 19.000 0.056 0.000 0.977 111 A HN 0.357 nan 8.150 nan 0.000 0.509 112 S N 1.399 117.119 115.700 0.033 0.000 2.406 112 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 112 S C 0.777 175.391 174.600 0.023 0.000 1.020 112 S CA 0.975 59.190 58.200 0.025 0.000 0.965 112 S CB -0.169 63.045 63.200 0.023 0.000 0.798 112 S HN 0.778 nan 8.310 nan 0.000 0.488 113 N N 0.811 119.527 118.700 0.027 0.000 2.626 113 N HA 0.367 5.107 4.740 -0.001 0.000 0.242 113 N C 0.408 175.935 175.510 0.029 0.000 1.005 113 N CA -0.291 52.774 53.050 0.025 0.000 0.905 113 N CB 0.923 39.425 38.487 0.025 0.000 1.128 113 N HN 0.222 nan 8.380 nan 0.000 0.512 114 L N 2.587 123.823 121.223 0.022 0.000 2.083 114 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 114 L C 2.712 179.595 176.870 0.021 0.000 1.083 114 L CA 1.740 56.591 54.840 0.019 0.000 0.752 114 L CB -0.429 41.634 42.059 0.007 0.000 0.899 114 L HN 0.546 nan 8.230 nan 0.000 0.433 115 K N 0.716 121.128 120.400 0.019 0.000 2.097 115 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 115 K C 2.385 179.006 176.600 0.036 0.000 1.050 115 K CA 1.808 58.108 56.287 0.022 0.000 0.938 115 K CB -1.133 31.377 32.500 0.017 0.000 0.718 115 K HN 0.426 nan 8.250 nan 0.000 0.442 116 K N 1.070 121.494 120.400 0.039 0.000 2.057 116 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 116 K C 2.134 178.775 176.600 0.069 0.000 1.050 116 K CA 1.787 58.103 56.287 0.049 0.000 0.935 116 K CB -0.583 31.942 32.500 0.043 0.000 0.715 116 K HN 0.661 nan 8.250 nan 0.000 0.439 117 E N 0.457 120.698 120.200 0.069 0.000 2.070 117 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 117 E C 2.009 178.680 176.600 0.119 0.000 1.004 117 E CA 2.000 58.456 56.400 0.093 0.000 0.805 117 E CB -0.882 28.860 29.700 0.070 0.000 0.744 117 E HN 0.596 nan 8.360 nan 0.000 0.451 118 C N 0.875 120.223 119.300 0.081 0.000 2.432 118 C HA -0.099 4.361 4.460 -0.001 0.000 0.277 118 C C 2.399 177.471 174.990 0.136 0.000 1.249 118 C CA 1.103 60.178 59.018 0.094 0.000 1.725 118 C CB -1.097 26.672 27.740 0.047 0.000 2.028 118 C HN 0.545 nan 8.230 nan 0.000 0.477 119 E N 0.854 121.112 120.200 0.098 0.000 2.085 119 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 119 E C 1.963 178.627 176.600 0.106 0.000 0.994 119 E CA 1.229 57.681 56.400 0.087 0.000 0.801 119 E CB -0.316 29.419 29.700 0.058 0.000 0.743 119 E HN 0.692 nan 8.360 nan 0.000 0.453 120 E N -0.003 120.273 120.200 0.127 0.000 2.106 120 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 120 E C 1.795 178.514 176.600 0.197 0.000 0.984 120 E CA 0.661 57.143 56.400 0.136 0.000 0.806 120 E CB -0.099 29.681 29.700 0.133 0.000 0.750 120 E HN 0.247 nan 8.360 nan 0.000 0.458 121 Y N 2.017 122.386 120.300 0.114 0.000 2.145 121 Y HA -0.218 4.331 4.550 -0.000 0.000 0.286 121 Y C 2.171 178.133 175.900 0.103 0.000 1.145 121 Y CA 1.446 59.646 58.100 0.167 0.000 1.148 121 Y CB 0.163 38.724 38.460 0.168 0.000 0.981 121 Y HN -0.037 nan 8.280 nan 0.000 0.507 122 E N 0.425 120.733 120.200 0.180 0.000 2.038 122 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 122 E C 2.100 178.693 176.600 -0.012 0.000 1.000 122 E CA 1.673 58.105 56.400 0.054 0.000 0.803 122 E CB -0.324 29.418 29.700 0.070 0.000 0.750 122 E HN 0.520 nan 8.360 nan 0.000 0.448 123 K N 0.803 121.213 120.400 0.018 0.000 2.063 123 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 123 K C 2.274 178.851 176.600 -0.039 0.000 1.048 123 K CA 1.073 57.355 56.287 -0.009 0.000 0.928 123 K CB -0.123 32.382 32.500 0.009 0.000 0.713 123 K HN -0.019 nan 8.250 nan 0.000 0.442 124 K N 1.041 121.436 120.400 -0.009 0.000 2.097 124 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 124 K C 2.068 178.684 176.600 0.028 0.000 1.049 124 K CA 1.046 57.345 56.287 0.021 0.000 0.933 124 K CB -0.047 32.570 32.500 0.195 0.000 0.717 124 K HN 0.086 nan 8.250 nan 0.000 0.442 125 I N 1.028 121.470 120.570 -0.212 0.000 2.208 125 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 125 I C 2.165 178.209 176.117 -0.121 0.000 1.097 125 I CA 1.466 62.518 61.300 -0.414 0.000 1.363 125 I CB -0.154 37.480 38.000 -0.610 0.000 1.051 125 I HN 0.129 nan 8.210 nan 0.000 0.413 126 K N 0.545 120.887 120.400 -0.097 0.000 2.097 126 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 126 K C 2.305 178.873 176.600 -0.054 0.000 1.050 126 K CA 1.667 57.921 56.287 -0.055 0.000 0.938 126 K CB -0.223 32.250 32.500 -0.045 0.000 0.718 126 K HN 0.374 nan 8.250 nan 0.000 0.442 127 S N 0.688 116.319 115.700 -0.115 0.000 2.402 127 S HA -0.164 4.306 4.470 -0.001 0.000 0.233 127 S C 1.624 176.073 174.600 -0.251 0.000 1.030 127 S CA 1.098 59.165 58.200 -0.222 0.000 1.003 127 S CB -0.459 62.524 63.200 -0.362 0.000 0.813 127 S HN 0.192 nan 8.310 nan 0.000 0.477 128 F N 2.190 122.147 119.950 0.012 0.000 2.811 128 F HA 0.395 4.921 4.527 -0.001 0.000 0.301 128 F C 2.037 177.826 175.800 -0.018 0.000 1.151 128 F CA -0.128 57.883 58.000 0.017 0.000 1.412 128 F CB -0.448 38.589 39.000 0.060 0.000 1.113 128 F HN 0.438 nan 8.300 nan 0.000 0.579 129 G N -0.096 108.763 108.800 0.097 0.000 2.143 129 G HA2 0.101 4.061 3.960 -0.001 0.000 0.249 129 G HA3 0.101 4.061 3.960 -0.001 0.000 0.249 129 G C 0.591 175.498 174.900 0.013 0.000 0.981 129 G CA 0.047 45.175 45.100 0.046 0.000 0.665 129 G HN 1.151 nan 8.290 nan 0.000 0.528 130 G N -1.402 107.398 108.800 0.001 0.000 2.619 130 G HA2 0.185 4.144 3.960 -0.001 0.000 0.686 130 G HA3 0.185 4.144 3.960 -0.001 0.000 0.686 130 G C -0.257 174.583 174.900 -0.099 0.000 1.256 130 G CA -0.332 44.738 45.100 -0.051 0.000 0.826 130 G HN 1.167 nan 8.290 nan 0.000 0.619 131 I N 1.300 121.803 120.570 -0.110 0.000 2.496 131 I HA 0.219 4.389 4.170 -0.001 0.000 0.285 131 I C 1.847 177.874 176.117 -0.149 0.000 1.080 131 I CA -0.164 61.053 61.300 -0.138 0.000 1.404 131 I CB 1.179 39.141 38.000 -0.064 0.000 1.403 131 I HN 0.625 nan 8.210 nan 0.000 0.539 132 M N 5.600 124.999 119.600 -0.334 0.000 2.394 132 M HA 0.139 4.618 4.480 -0.001 0.000 0.266 132 M C -0.247 175.971 176.300 -0.136 0.000 1.098 132 M CA 0.925 56.007 55.300 -0.364 0.000 1.149 132 M CB 0.349 32.427 32.600 -0.870 0.000 1.369 132 M HN 0.417 nan 8.290 nan 0.000 0.450 133 L N -0.065 121.110 121.223 -0.080 0.000 2.476 133 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 133 L C -2.042 174.906 176.870 0.130 0.000 0.965 133 L CA -0.445 54.476 54.840 0.136 0.000 0.845 133 L CB 1.526 43.766 42.059 0.302 0.000 1.259 133 L HN -0.115 nan 8.230 nan 0.000 0.403 134 F N 5.041 125.034 119.950 0.071 0.000 2.444 134 F HA 0.721 5.247 4.527 -0.000 0.000 0.342 134 F C -0.518 175.314 175.800 0.052 0.000 1.121 134 F CA -0.639 57.398 58.000 0.063 0.000 0.997 134 F CB 1.855 40.868 39.000 0.022 0.000 1.130 134 F HN 0.241 nan 8.300 nan 0.000 0.454 135 V N 5.027 125.173 119.914 0.387 0.000 2.435 135 V HA 0.844 4.963 4.120 -0.001 0.000 0.290 135 V C 0.289 176.537 176.094 0.257 0.000 1.030 135 V CA -0.396 62.042 62.300 0.230 0.000 0.881 135 V CB 0.935 32.811 31.823 0.090 0.000 0.983 135 V HN 0.918 nan 8.190 nan 0.000 0.445 136 G N 2.232 111.102 108.800 0.116 0.000 2.798 136 G HA2 0.836 4.795 3.960 -0.001 0.000 0.286 136 G HA3 0.836 4.795 3.960 -0.001 0.000 0.286 136 G C -0.586 174.310 174.900 -0.007 0.000 1.389 136 G CA -0.288 44.843 45.100 0.051 0.000 0.894 136 G HN 1.049 nan 8.290 nan 0.000 0.488 137 G N -1.341 107.440 108.800 -0.031 0.000 2.733 137 G HA2 0.743 4.703 3.960 -0.001 0.000 0.288 137 G HA3 0.743 4.703 3.960 -0.001 0.000 0.288 137 G C -0.977 173.865 174.900 -0.097 0.000 1.373 137 G CA -0.586 44.483 45.100 -0.050 0.000 0.895 137 G HN 1.262 nan 8.290 nan 0.000 0.479 138 I N -1.772 118.724 120.570 -0.122 0.000 2.785 138 I HA 0.898 5.068 4.170 -0.001 0.000 0.302 138 I C 0.448 176.385 176.117 -0.301 0.000 1.069 138 I CA -1.159 60.014 61.300 -0.211 0.000 1.045 138 I CB 2.236 40.163 38.000 -0.122 0.000 1.236 138 I HN 0.700 nan 8.210 nan 0.000 0.429 139 G N 2.576 110.995 108.800 -0.635 0.000 2.557 139 G HA2 0.515 4.475 3.960 -0.001 0.000 0.292 139 G HA3 0.515 4.475 3.960 -0.001 0.000 0.292 139 G C -2.143 172.681 174.900 -0.126 0.000 1.237 139 G CA -1.482 43.338 45.100 -0.467 0.000 0.978 139 G HN 0.537 nan 8.290 nan 0.000 0.498 140 P HA -0.020 nan 4.420 nan 0.000 0.222 140 P C 0.835 178.241 177.300 0.177 0.000 1.147 140 P CA 1.264 64.418 63.100 0.091 0.000 0.790 140 P CB 0.209 31.959 31.700 0.082 0.000 0.780 141 D N -2.121 118.346 120.400 0.112 0.000 2.342 141 D HA 0.153 4.793 4.640 -0.001 0.000 0.221 141 D C 1.346 177.628 176.300 -0.030 0.000 1.101 141 D CA 0.146 54.128 54.000 -0.031 0.000 0.837 141 D CB -0.814 39.903 40.800 -0.139 0.000 0.938 141 D HN 0.179 nan 8.370 nan 0.000 0.508 142 G N 0.942 109.842 108.800 0.166 0.000 2.176 142 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 142 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 142 G C 0.358 175.289 174.900 0.051 0.000 0.979 142 G CA 0.247 45.479 45.100 0.220 0.000 0.641 142 G HN 0.851 nan 8.290 nan 0.000 0.530 143 H N -0.021 119.048 119.070 -0.001 0.000 2.852 143 H HA 0.477 5.033 4.556 -0.001 0.000 0.362 143 H C -0.193 175.119 175.328 -0.028 0.000 1.122 143 H CA 0.130 56.160 56.048 -0.031 0.000 1.419 143 H CB 0.874 30.604 29.762 -0.052 0.000 1.401 143 H HN 0.233 nan 8.280 nan 0.000 0.609 144 I N 2.954 123.566 120.570 0.070 0.000 2.420 144 I HA 0.311 4.481 4.170 -0.001 0.000 0.282 144 I C 0.983 177.137 176.117 0.062 0.000 1.019 144 I CA 0.063 61.357 61.300 -0.010 0.000 1.130 144 I CB 1.072 39.038 38.000 -0.055 0.000 1.262 144 I HN 1.033 nan 8.210 nan 0.000 0.454 145 A N 5.578 128.442 122.820 0.073 0.000 5.318 145 A HA -0.329 3.991 4.320 -0.001 0.000 0.329 145 A C 0.706 178.231 177.584 -0.099 0.000 1.789 145 A CA 1.965 53.946 52.037 -0.093 0.000 0.711 145 A CB -1.206 17.672 19.000 -0.203 0.000 1.398 145 A HN 0.611 nan 8.150 nan 0.000 0.392 146 F N 1.745 121.682 119.950 -0.023 0.000 2.797 146 F HA 0.191 4.718 4.527 -0.001 0.000 0.302 146 F C 1.093 176.855 175.800 -0.064 0.000 1.130 146 F CA 0.203 58.153 58.000 -0.083 0.000 1.387 146 F CB -0.158 38.770 39.000 -0.119 0.000 1.107 146 F HN 0.254 nan 8.300 nan 0.000 0.577 147 N N 2.231 121.001 118.700 0.116 0.000 2.555 147 N HA 0.093 4.832 4.740 -0.001 0.000 0.244 147 N C -0.012 175.538 175.510 0.065 0.000 1.114 147 N CA 0.196 53.285 53.050 0.065 0.000 0.963 147 N CB 0.301 38.807 38.487 0.032 0.000 1.276 147 N HN 0.397 nan 8.380 nan 0.000 0.510 148 E N 1.229 121.444 120.200 0.024 0.000 2.254 148 E HA 0.415 4.764 4.350 -0.001 0.000 0.258 148 E C -2.410 174.143 176.600 -0.079 0.000 1.033 148 E CA -2.087 54.304 56.400 -0.014 0.000 0.893 148 E CB 0.616 30.272 29.700 -0.073 0.000 1.204 148 E HN 0.150 nan 8.360 nan 0.000 0.425 149 P HA -0.076 nan 4.420 nan 0.000 0.261 149 P C 0.358 177.485 177.300 -0.288 0.000 1.173 149 P CA 1.494 64.431 63.100 -0.272 0.000 0.760 149 P CB 0.242 31.736 31.700 -0.342 0.000 0.783 150 G N 1.720 110.260 108.800 -0.433 0.000 2.195 150 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.246 150 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.246 150 G C 0.400 175.224 174.900 -0.127 0.000 0.984 150 G CA -0.023 44.802 45.100 -0.459 0.000 0.633 150 G HN 0.568 nan 8.290 nan 0.000 0.525 151 S N 0.212 115.868 115.700 -0.073 0.000 2.572 151 S HA 0.502 4.972 4.470 -0.001 0.000 0.279 151 S C 0.801 175.443 174.600 0.069 0.000 1.341 151 S CA 0.528 58.732 58.200 0.007 0.000 1.043 151 S CB 1.557 64.761 63.200 0.007 0.000 0.887 151 S HN 1.122 nan 8.310 nan 0.000 0.516 152 S N 1.736 117.478 115.700 0.068 0.000 2.533 152 S HA 0.097 4.566 4.470 -0.001 0.000 0.282 152 S C 1.094 175.735 174.600 0.067 0.000 1.304 152 S CA -0.658 57.589 58.200 0.077 0.000 1.063 152 S CB -0.226 63.003 63.200 0.048 0.000 0.881 152 S HN 0.580 nan 8.310 nan 0.000 0.493 153 L N 4.053 125.323 121.223 0.078 0.000 2.549 153 L HA -0.008 4.331 4.340 -0.001 0.000 0.230 153 L C 1.840 178.737 176.870 0.045 0.000 1.162 153 L CA 1.205 56.086 54.840 0.067 0.000 0.834 153 L CB -0.741 41.361 42.059 0.072 0.000 0.947 153 L HN 0.909 nan 8.230 nan 0.000 0.452 154 T N -4.978 109.598 114.554 0.037 0.000 3.393 154 T HA 0.175 4.525 4.350 -0.001 0.000 0.298 154 T C 0.559 175.273 174.700 0.024 0.000 1.004 154 T CA -0.117 62.000 62.100 0.028 0.000 0.956 154 T CB -0.098 68.785 68.868 0.025 0.000 1.182 154 T HN 0.171 nan 8.240 nan 0.000 0.497 155 S N 1.940 117.655 115.700 0.024 0.000 2.569 155 S HA 0.465 4.935 4.470 -0.001 0.000 0.274 155 S C 0.253 174.864 174.600 0.018 0.000 1.353 155 S CA -0.648 57.565 58.200 0.021 0.000 1.023 155 S CB 0.829 64.040 63.200 0.020 0.000 0.876 155 S HN 0.460 nan 8.310 nan 0.000 0.540 156 R N 0.355 120.868 120.500 0.021 0.000 3.006 156 R HA 0.527 4.867 4.340 -0.001 0.000 0.235 156 R C -0.170 176.150 176.300 0.035 0.000 1.362 156 R CA -0.903 55.215 56.100 0.029 0.000 1.067 156 R CB -0.456 29.863 30.300 0.032 0.000 1.396 156 R HN 0.744 nan 8.270 nan 0.000 0.504 157 T N 2.906 117.494 114.554 0.057 0.000 2.928 157 T HA 0.281 4.630 4.350 -0.001 0.000 0.305 157 T C 0.510 175.228 174.700 0.031 0.000 1.035 157 T CA 0.144 62.280 62.100 0.059 0.000 1.145 157 T CB 0.178 69.117 68.868 0.118 0.000 0.963 157 T HN 0.518 nan 8.240 nan 0.000 0.545 158 R N 1.414 121.917 120.500 0.005 0.000 2.774 158 R HA 0.409 4.749 4.340 -0.001 0.000 0.279 158 R C -1.728 174.551 176.300 -0.035 0.000 1.022 158 R CA -1.022 55.074 56.100 -0.008 0.000 0.855 158 R CB 0.644 30.942 30.300 -0.004 0.000 1.279 158 R HN 0.448 nan 8.270 nan 0.000 0.485 159 I N 1.575 122.121 120.570 -0.039 0.000 2.496 159 I HA 0.262 4.432 4.170 -0.001 0.000 0.285 159 I C 0.189 176.255 176.117 -0.085 0.000 1.080 159 I CA -0.133 61.129 61.300 -0.064 0.000 1.404 159 I CB 0.821 38.791 38.000 -0.049 0.000 1.403 159 I HN 0.345 nan 8.210 nan 0.000 0.539 160 K N 4.623 124.939 120.400 -0.141 0.000 2.397 160 K HA 0.417 4.737 4.320 -0.001 0.000 0.253 160 K C -1.159 175.310 176.600 -0.219 0.000 0.932 160 K CA -0.508 55.675 56.287 -0.173 0.000 0.795 160 K CB 2.014 34.386 32.500 -0.213 0.000 1.159 160 K HN 0.510 nan 8.250 nan 0.000 0.424 161 T N 4.935 119.393 114.554 -0.159 0.000 2.743 161 T HA 0.329 4.678 4.350 -0.001 0.000 0.293 161 T C 0.442 175.052 174.700 -0.149 0.000 0.945 161 T CA -0.543 61.473 62.100 -0.140 0.000 1.030 161 T CB 0.292 69.106 68.868 -0.091 0.000 0.912 161 T HN 0.345 nan 8.240 nan 0.000 0.483 162 L N 3.683 124.813 121.223 -0.156 0.000 2.461 162 L HA 0.296 4.635 4.340 -0.001 0.000 0.272 162 L C 1.557 178.390 176.870 -0.062 0.000 1.197 162 L CA -0.753 54.023 54.840 -0.108 0.000 0.836 162 L CB -0.133 41.894 42.059 -0.054 0.000 1.105 162 L HN 0.678 nan 8.230 nan 0.000 0.477 163 T N -1.669 112.861 114.554 -0.041 0.000 2.816 163 T HA 0.088 4.437 4.350 -0.001 0.000 0.282 163 T C 0.947 175.628 174.700 -0.033 0.000 0.993 163 T CA -0.508 61.566 62.100 -0.043 0.000 0.994 163 T CB 1.209 70.046 68.868 -0.052 0.000 1.025 163 T HN 0.770 nan 8.240 nan 0.000 0.529 164 Q N 0.467 120.245 119.800 -0.036 0.000 2.135 164 Q HA -0.229 4.111 4.340 -0.001 0.000 0.204 164 Q C 1.024 177.009 176.000 -0.024 0.000 0.981 164 Q CA 2.112 57.896 55.803 -0.032 0.000 0.856 164 Q CB -0.548 28.171 28.738 -0.032 0.000 0.902 164 Q HN 0.721 nan 8.270 nan 0.000 0.425 165 D N 1.006 121.390 120.400 -0.026 0.000 2.097 165 D HA -0.112 4.527 4.640 -0.001 0.000 0.195 165 D C 1.892 178.189 176.300 -0.005 0.000 0.989 165 D CA 2.226 56.213 54.000 -0.021 0.000 0.827 165 D CB -0.458 40.323 40.800 -0.032 0.000 0.966 165 D HN 0.350 nan 8.370 nan 0.000 0.456 166 T N 0.770 115.329 114.554 0.008 0.000 2.788 166 T HA -0.058 4.292 4.350 -0.001 0.000 0.268 166 T C 2.143 176.887 174.700 0.073 0.000 1.044 166 T CA 0.520 62.658 62.100 0.063 0.000 1.139 166 T CB -0.184 68.763 68.868 0.132 0.000 0.867 166 T HN 0.177 nan 8.240 nan 0.000 0.454 167 I N 0.946 121.533 120.570 0.028 0.000 2.361 167 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 167 I C 2.949 179.057 176.117 -0.015 0.000 1.133 167 I CA 1.273 62.566 61.300 -0.013 0.000 1.413 167 I CB -0.709 37.262 38.000 -0.049 0.000 1.073 167 I HN 0.251 nan 8.210 nan 0.000 0.424 168 I N 0.349 120.915 120.570 -0.007 0.000 2.235 168 I HA 0.044 4.214 4.170 -0.001 0.000 0.241 168 I C 2.826 178.943 176.117 0.000 0.000 1.085 168 I CA 1.809 63.105 61.300 -0.007 0.000 1.378 168 I CB -1.487 36.505 38.000 -0.012 0.000 1.076 168 I HN 0.245 nan 8.210 nan 0.000 0.415 169 A N 0.364 123.184 122.820 0.001 0.000 1.972 169 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 169 A C 1.843 179.414 177.584 -0.021 0.000 1.169 169 A CA 2.041 54.068 52.037 -0.017 0.000 0.635 169 A CB -1.062 17.930 19.000 -0.013 0.000 0.810 169 A HN 0.795 nan 8.150 nan 0.000 0.446 170 N N -0.841 117.895 118.700 0.059 0.000 2.295 170 N HA 0.160 4.899 4.740 -0.001 0.000 0.221 170 N C 0.907 176.533 175.510 0.195 0.000 1.129 170 N CA 0.248 53.398 53.050 0.166 0.000 0.836 170 N CB 0.395 39.066 38.487 0.307 0.000 1.040 170 N HN 0.285 nan 8.380 nan 0.000 0.494 171 S N 0.161 115.923 115.700 0.103 0.000 2.517 171 S HA 0.060 4.529 4.470 -0.001 0.000 0.214 171 S C 1.907 176.602 174.600 0.159 0.000 0.991 171 S CA 0.042 58.316 58.200 0.122 0.000 0.906 171 S CB 0.194 63.419 63.200 0.042 0.000 0.789 171 S HN 0.430 nan 8.310 nan 0.000 0.513 172 R N -0.417 120.140 120.500 0.095 0.000 2.075 172 R HA 0.076 4.416 4.340 -0.001 0.000 0.226 172 R C 1.317 177.732 176.300 0.190 0.000 1.114 172 R CA 1.224 57.364 56.100 0.066 0.000 0.972 172 R CB -0.794 29.467 30.300 -0.065 0.000 0.869 172 R HN 0.269 nan 8.270 nan 0.000 0.437 173 F N 0.441 120.484 119.950 0.154 0.000 2.408 173 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 173 F C 0.679 176.564 175.800 0.143 0.000 1.090 173 F CA -0.141 57.949 58.000 0.150 0.000 1.427 173 F CB -0.334 38.779 39.000 0.188 0.000 1.070 173 F HN -0.121 nan 8.300 nan 0.000 0.549 180 K N 0.850 121.152 120.400 -0.164 0.000 2.374 180 K HA 0.411 4.731 4.320 -0.001 0.000 0.196 180 K C 0.727 177.031 176.600 -0.493 0.000 1.023 180 K CA 0.417 56.604 56.287 -0.167 0.000 1.103 180 K CB -0.221 32.310 32.500 0.051 0.000 0.848 180 K HN 0.051 nan 8.250 nan 0.000 0.528 181 V N 3.094 122.564 119.914 -0.740 0.000 2.673 181 V HA 0.099 4.218 4.120 -0.001 0.000 0.303 181 V C -2.291 173.488 176.094 -0.526 0.000 1.046 181 V CA -1.405 60.336 62.300 -0.932 0.000 1.126 181 V CB 0.933 32.384 31.823 -0.620 0.000 0.934 181 V HN 0.362 nan 8.190 nan 0.000 0.487 182 P HA 0.182 nan 4.420 nan 0.000 0.267 182 P C 0.153 177.348 177.300 -0.175 0.000 1.205 182 P CA -0.133 62.783 63.100 -0.306 0.000 0.765 182 P CB 0.489 31.978 31.700 -0.353 0.000 0.828 183 K N 1.231 121.562 120.400 -0.116 0.000 2.305 183 K HA 0.068 4.388 4.320 -0.001 0.000 0.199 183 K C 0.644 177.194 176.600 -0.085 0.000 1.047 183 K CA 0.802 57.034 56.287 -0.093 0.000 0.976 183 K CB 0.046 32.497 32.500 -0.083 0.000 0.765 183 K HN 0.492 nan 8.250 nan 0.000 0.474 184 N N -0.285 118.374 118.700 -0.069 0.000 2.380 184 N HA 0.549 5.289 4.740 -0.001 0.000 0.290 184 N C -1.311 174.137 175.510 -0.103 0.000 1.236 184 N CA -0.542 52.443 53.050 -0.108 0.000 0.780 184 N CB 2.202 40.638 38.487 -0.085 0.000 1.438 184 N HN -0.043 nan 8.380 nan 0.000 0.491 185 A N 0.480 123.149 122.820 -0.251 0.000 2.566 185 A HA 0.683 5.003 4.320 -0.001 0.000 0.292 185 A C -1.250 176.199 177.584 -0.226 0.000 1.112 185 A CA -0.618 51.243 52.037 -0.294 0.000 0.707 185 A CB 1.161 19.685 19.000 -0.793 0.000 1.302 185 A HN 0.498 nan 8.150 nan 0.000 0.409 186 L N 0.800 121.928 121.223 -0.158 0.000 2.322 186 L HA 0.766 5.105 4.340 -0.001 0.000 0.279 186 L C 0.267 177.066 176.870 -0.118 0.000 1.036 186 L CA -0.380 54.386 54.840 -0.123 0.000 0.807 186 L CB 1.883 43.879 42.059 -0.105 0.000 1.226 186 L HN 0.798 nan 8.230 nan 0.000 0.433 187 T N 1.483 115.994 114.554 -0.072 0.000 2.923 187 T HA 0.454 4.804 4.350 -0.001 0.000 0.311 187 T C -0.617 174.085 174.700 0.003 0.000 1.183 187 T CA -0.568 61.526 62.100 -0.009 0.000 1.020 187 T CB 1.553 70.478 68.868 0.094 0.000 1.165 187 T HN 0.403 nan 8.240 nan 0.000 0.482 188 V N 2.496 122.432 119.914 0.037 0.000 3.185 188 V HA 0.866 4.986 4.120 -0.001 0.000 0.305 188 V C 0.905 177.014 176.094 0.025 0.000 1.090 188 V CA 0.143 62.489 62.300 0.076 0.000 1.107 188 V CB 0.330 32.248 31.823 0.158 0.000 1.061 188 V HN 1.069 nan 8.190 nan 0.000 0.480 189 G N 0.856 109.667 108.800 0.018 0.000 2.488 189 G HA2 0.474 4.433 3.960 -0.001 0.000 0.318 189 G HA3 0.474 4.433 3.960 -0.001 0.000 0.318 189 G C 0.327 175.203 174.900 -0.040 0.000 1.188 189 G CA -0.326 44.773 45.100 -0.001 0.000 0.944 189 G HN 0.894 nan 8.290 nan 0.000 0.495 190 I N 1.076 121.627 120.570 -0.030 0.000 2.286 190 I HA -0.036 4.134 4.170 -0.001 0.000 0.248 190 I C 2.618 178.716 176.117 -0.032 0.000 1.115 190 I CA 2.048 63.320 61.300 -0.047 0.000 1.392 190 I CB -0.626 37.365 38.000 -0.015 0.000 1.065 190 I HN 0.512 nan 8.210 nan 0.000 0.418 191 G N -0.881 107.917 108.800 -0.003 0.000 2.440 191 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 191 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 191 G C 1.540 176.446 174.900 0.009 0.000 1.154 191 G CA 1.440 46.548 45.100 0.013 0.000 0.767 191 G HN 0.426 nan 8.290 nan 0.000 0.552 192 T N 1.566 116.120 114.554 0.000 0.000 2.635 192 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 192 T C 2.370 177.057 174.700 -0.022 0.000 1.040 192 T CA 1.327 63.434 62.100 0.011 0.000 1.156 192 T CB -0.255 68.639 68.868 0.042 0.000 0.863 192 T HN 0.261 nan 8.240 nan 0.000 0.430 193 I N 0.860 121.332 120.570 -0.162 0.000 2.208 193 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 193 I C 2.526 178.581 176.117 -0.104 0.000 1.097 193 I CA 1.265 62.355 61.300 -0.350 0.000 1.363 193 I CB -0.380 37.283 38.000 -0.563 0.000 1.051 193 I HN 0.236 nan 8.210 nan 0.000 0.413 194 M N -0.396 119.197 119.600 -0.012 0.000 2.476 194 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 194 M C 1.154 177.590 176.300 0.226 0.000 1.079 194 M CA 1.060 56.461 55.300 0.168 0.000 1.104 194 M CB -0.660 32.037 32.600 0.162 0.000 1.409 194 M HN 0.153 nan 8.290 nan 0.000 0.467 195 D N 1.013 121.484 120.400 0.119 0.000 2.263 195 D HA -0.020 4.620 4.640 -0.001 0.000 0.208 195 D C 0.430 176.808 176.300 0.131 0.000 0.971 195 D CA 0.492 54.549 54.000 0.095 0.000 0.867 195 D CB 0.035 40.865 40.800 0.049 0.000 0.929 195 D HN 0.178 nan 8.370 nan 0.000 0.492 196 S N 0.599 116.419 115.700 0.200 0.000 2.568 196 S HA 0.007 4.477 4.470 -0.001 0.000 0.282 196 S C 1.377 176.128 174.600 0.252 0.000 1.338 196 S CA -0.315 58.007 58.200 0.205 0.000 1.045 196 S CB 1.198 64.546 63.200 0.248 0.000 0.873 196 S HN 0.169 nan 8.310 nan 0.000 0.516 197 Q N 0.762 120.644 119.800 0.137 0.000 2.135 197 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 197 Q C 0.689 176.830 176.000 0.235 0.000 0.981 197 Q CA 1.300 57.178 55.803 0.125 0.000 0.856 197 Q CB 0.139 28.906 28.738 0.048 0.000 0.902 197 Q HN 0.764 nan 8.270 nan 0.000 0.425 198 E N -0.739 119.608 120.200 0.244 0.000 2.366 198 E HA 0.439 4.788 4.350 -0.001 0.000 0.278 198 E C -1.842 174.845 176.600 0.145 0.000 0.923 198 E CA -0.589 55.968 56.400 0.261 0.000 0.761 198 E CB 2.199 32.039 29.700 0.233 0.000 1.231 198 E HN -0.151 nan 8.360 nan 0.000 0.443 199 V N 3.538 123.459 119.914 0.012 0.000 2.638 199 V HA 0.458 4.578 4.120 -0.001 0.000 0.306 199 V C -1.048 175.048 176.094 0.004 0.000 1.052 199 V CA -0.859 61.409 62.300 -0.054 0.000 0.885 199 V CB 1.536 33.159 31.823 -0.334 0.000 0.999 199 V HN 0.605 nan 8.190 nan 0.000 0.424 200 L N 6.289 127.547 121.223 0.059 0.000 2.333 200 L HA 0.696 5.036 4.340 -0.001 0.000 0.280 200 L C -0.901 175.977 176.870 0.013 0.000 1.004 200 L CA -0.059 54.806 54.840 0.041 0.000 0.820 200 L CB 1.342 43.465 42.059 0.107 0.000 1.247 200 L HN 0.447 nan 8.230 nan 0.000 0.416 201 I N 6.343 126.891 120.570 -0.037 0.000 2.433 201 I HA 0.399 4.569 4.170 -0.001 0.000 0.292 201 I C -0.208 175.870 176.117 -0.066 0.000 1.001 201 I CA -0.445 60.825 61.300 -0.051 0.000 1.119 201 I CB 1.718 39.674 38.000 -0.073 0.000 1.289 201 I HN 0.551 nan 8.210 nan 0.000 0.438 202 I N 6.159 126.697 120.570 -0.052 0.000 2.354 202 I HA 0.460 4.630 4.170 -0.001 0.000 0.292 202 I C -0.497 175.594 176.117 -0.044 0.000 0.989 202 I CA -0.727 60.540 61.300 -0.055 0.000 1.188 202 I CB 1.859 39.832 38.000 -0.044 0.000 1.342 202 I HN 0.149 nan 8.210 nan 0.000 0.457 203 V N 6.238 126.120 119.914 -0.053 0.000 2.577 203 V HA 0.494 4.613 4.120 -0.001 0.000 0.303 203 V C -0.756 175.330 176.094 -0.014 0.000 1.042 203 V CA -0.706 61.572 62.300 -0.038 0.000 0.872 203 V CB 1.905 33.691 31.823 -0.062 0.000 0.998 203 V HN 0.869 nan 8.190 nan 0.000 0.423 204 N N 2.997 121.708 118.700 0.019 0.000 2.260 204 N HA 0.758 5.498 4.740 -0.001 0.000 0.293 204 N C -0.305 175.194 175.510 -0.017 0.000 1.058 204 N CA 0.195 53.270 53.050 0.042 0.000 0.824 204 N CB 2.561 41.179 38.487 0.218 0.000 1.551 204 N HN 1.300 nan 8.380 nan 0.000 0.475 205 G N 1.056 109.808 108.800 -0.080 0.000 2.675 205 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.686 205 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.686 205 G C 0.089 174.902 174.900 -0.144 0.000 1.215 205 G CA -0.259 44.760 45.100 -0.136 0.000 0.777 205 G HN 0.840 nan 8.290 nan 0.000 0.638 206 H N 1.035 120.040 119.070 -0.109 0.000 2.390 206 H HA -0.159 4.396 4.556 -0.001 0.000 0.298 206 H C 2.588 177.885 175.328 -0.051 0.000 1.106 206 H CA 2.161 58.135 56.048 -0.123 0.000 1.297 206 H CB 0.228 29.881 29.762 -0.182 0.000 1.375 206 H HN 0.594 nan 8.280 nan 0.000 0.509 207 N N 0.960 119.708 118.700 0.080 0.000 2.571 207 N HA -0.116 4.623 4.740 -0.001 0.000 0.189 207 N C 0.509 176.055 175.510 0.060 0.000 1.154 207 N CA 0.797 53.884 53.050 0.062 0.000 0.907 207 N CB 0.115 38.625 38.487 0.039 0.000 0.977 207 N HN 0.302 nan 8.380 nan 0.000 0.449 208 K N -0.473 119.952 120.400 0.042 0.000 2.387 208 K HA 0.338 4.657 4.320 -0.001 0.000 0.203 208 K C 1.324 177.949 176.600 0.041 0.000 1.030 208 K CA 0.300 56.612 56.287 0.041 0.000 1.099 208 K CB 0.598 33.103 32.500 0.007 0.000 0.863 208 K HN 0.185 nan 8.250 nan 0.000 0.529 209 A N 2.080 124.934 122.820 0.057 0.000 1.877 209 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 209 A C 2.330 179.935 177.584 0.035 0.000 1.186 209 A CA 1.452 53.526 52.037 0.063 0.000 0.620 209 A CB -0.393 18.687 19.000 0.133 0.000 0.822 209 A HN 0.258 nan 8.150 nan 0.000 0.443 210 R N -0.512 120.020 120.500 0.054 0.000 2.081 210 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 210 R C 2.343 178.603 176.300 -0.068 0.000 1.131 210 R CA 1.393 57.507 56.100 0.022 0.000 0.960 210 R CB -0.402 29.962 30.300 0.108 0.000 0.856 210 R HN 0.463 nan 8.270 nan 0.000 0.436 211 A N 1.055 123.890 122.820 0.024 0.000 1.908 211 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 211 A C 2.018 179.583 177.584 -0.032 0.000 1.181 211 A CA 1.254 53.320 52.037 0.047 0.000 0.627 211 A CB -0.622 18.502 19.000 0.207 0.000 0.818 211 A HN 0.365 nan 8.150 nan 0.000 0.445 212 L N 0.114 121.318 121.223 -0.033 0.000 2.046 212 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 212 L C 2.335 179.141 176.870 -0.106 0.000 1.077 212 L CA 2.621 57.424 54.840 -0.061 0.000 0.747 212 L CB -0.596 41.431 42.059 -0.053 0.000 0.896 212 L HN 0.516 nan 8.230 nan 0.000 0.432 213 K N -1.634 118.679 120.400 -0.144 0.000 2.032 213 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 213 K C 2.144 178.531 176.600 -0.355 0.000 1.048 213 K CA 1.685 57.834 56.287 -0.230 0.000 0.927 213 K CB -0.306 32.032 32.500 -0.269 0.000 0.712 213 K HN 0.524 nan 8.250 nan 0.000 0.441 214 H N -0.403 118.410 119.070 -0.427 0.000 2.423 214 H HA -0.055 4.500 4.556 -0.001 0.000 0.297 214 H C 2.015 177.195 175.328 -0.246 0.000 1.075 214 H CA 1.246 56.981 56.048 -0.521 0.000 1.342 214 H CB 0.053 29.047 29.762 -1.280 0.000 1.395 214 H HN 0.403 nan 8.280 nan 0.000 0.530 215 A N 0.691 123.472 122.820 -0.065 0.000 1.930 215 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 215 A C 2.465 180.031 177.584 -0.031 0.000 1.175 215 A CA 1.137 53.165 52.037 -0.014 0.000 0.627 215 A CB -0.286 18.702 19.000 -0.021 0.000 0.815 215 A HN 0.279 nan 8.150 nan 0.000 0.443 216 I N -2.178 118.354 120.570 -0.064 0.000 3.300 216 I HA 0.017 4.187 4.170 -0.001 0.000 0.279 216 I C 1.979 178.093 176.117 -0.006 0.000 1.172 216 I CA 0.601 61.883 61.300 -0.030 0.000 1.431 216 I CB 0.101 38.071 38.000 -0.051 0.000 1.240 216 I HN 0.296 nan 8.210 nan 0.000 0.453 217 E N 0.246 120.406 120.200 -0.066 0.000 2.447 217 E HA 0.106 4.456 4.350 -0.001 0.000 0.204 217 E C 0.167 176.710 176.600 -0.095 0.000 0.977 217 E CA 0.070 56.428 56.400 -0.070 0.000 0.950 217 E CB 0.716 30.357 29.700 -0.098 0.000 0.975 217 E HN 0.152 nan 8.360 nan 0.000 0.496 218 K N 0.952 121.275 120.400 -0.128 0.000 2.139 218 K HA 0.367 4.687 4.320 -0.001 0.000 0.243 218 K C 0.426 177.014 176.600 -0.020 0.000 0.983 218 K CA -0.508 55.715 56.287 -0.106 0.000 0.890 218 K CB 1.131 33.514 32.500 -0.196 0.000 1.090 218 K HN 0.001 nan 8.250 nan 0.000 0.445 219 G N 0.012 108.821 108.800 0.016 0.000 2.636 219 G HA2 0.185 4.144 3.960 -0.001 0.000 0.246 219 G HA3 0.185 4.144 3.960 -0.001 0.000 0.246 219 G C -0.243 174.705 174.900 0.080 0.000 1.216 219 G CA -0.607 44.519 45.100 0.043 0.000 0.854 219 G HN 0.236 nan 8.290 nan 0.000 0.572 220 V N 2.022 121.982 119.914 0.076 0.000 2.557 220 V HA 0.085 4.204 4.120 -0.001 0.000 0.301 220 V C 0.356 176.527 176.094 0.128 0.000 1.026 220 V CA 0.206 62.564 62.300 0.097 0.000 1.137 220 V CB 0.621 32.487 31.823 0.072 0.000 0.917 220 V HN 0.789 nan 8.190 nan 0.000 0.484 221 N N 2.678 121.490 118.700 0.187 0.000 2.493 221 N HA 0.176 4.916 4.740 -0.001 0.000 0.279 221 N C 0.367 176.058 175.510 0.302 0.000 1.082 221 N CA -0.541 52.662 53.050 0.254 0.000 0.963 221 N CB 1.440 40.134 38.487 0.344 0.000 1.627 221 N HN 0.829 nan 8.380 nan 0.000 0.499 222 H N 2.143 121.261 119.070 0.081 0.000 2.559 222 H HA 0.123 4.679 4.556 -0.001 0.000 0.273 222 H C 0.707 176.025 175.328 -0.018 0.000 1.000 222 H CA 0.299 56.370 56.048 0.037 0.000 1.195 222 H CB 0.382 30.154 29.762 0.016 0.000 1.368 222 H HN 0.279 nan 8.280 nan 0.000 0.592 223 M N 0.032 119.601 119.600 -0.051 0.000 2.506 223 M HA 0.030 4.510 4.480 -0.001 0.000 0.260 223 M C -0.580 175.382 176.300 -0.564 0.000 1.104 223 M CA 0.395 55.455 55.300 -0.399 0.000 1.112 223 M CB -0.533 31.839 32.600 -0.380 0.000 1.401 223 M HN 0.425 nan 8.290 nan 0.000 0.473 224 W N -0.015 121.270 121.300 -0.026 0.000 2.483 224 W HA 0.324 4.984 4.660 -0.001 0.000 0.291 224 W C 1.134 177.661 176.519 0.014 0.000 0.997 224 W CA -0.490 56.843 57.345 -0.022 0.000 1.591 224 W CB 0.141 29.595 29.460 -0.011 0.000 1.434 224 W HN -0.082 nan 8.180 nan 0.000 0.420 225 T N 1.451 116.088 114.554 0.137 0.000 2.699 225 T HA -0.282 4.068 4.350 -0.001 0.000 0.268 225 T C 1.818 176.576 174.700 0.096 0.000 1.036 225 T CA 1.464 63.620 62.100 0.094 0.000 1.147 225 T CB -0.124 68.776 68.868 0.054 0.000 0.862 225 T HN 0.364 nan 8.240 nan 0.000 0.446 226 I N 2.176 122.809 120.570 0.105 0.000 2.530 226 I HA -0.177 3.993 4.170 -0.001 0.000 0.257 226 I C 2.329 178.490 176.117 0.074 0.000 1.179 226 I CA 1.232 62.571 61.300 0.064 0.000 1.440 226 I CB -0.497 37.535 38.000 0.054 0.000 1.087 226 I HN 0.267 nan 8.210 nan 0.000 0.440 227 S N 0.564 116.340 115.700 0.126 0.000 2.447 227 S HA -0.057 4.412 4.470 -0.001 0.000 0.233 227 S C 2.224 176.876 174.600 0.087 0.000 1.006 227 S CA 0.644 58.910 58.200 0.110 0.000 0.957 227 S CB -0.993 62.300 63.200 0.155 0.000 0.773 227 S HN 0.517 nan 8.310 nan 0.000 0.507 228 A N 2.141 125.011 122.820 0.084 0.000 2.024 228 A HA 0.084 4.403 4.320 -0.001 0.000 0.220 228 A C 2.164 179.789 177.584 0.069 0.000 1.164 228 A CA 1.217 53.296 52.037 0.071 0.000 0.643 228 A CB -0.860 18.175 19.000 0.059 0.000 0.806 228 A HN 0.586 nan 8.150 nan 0.000 0.451 229 L N -0.708 120.546 121.223 0.052 0.000 2.261 229 L HA -0.250 4.090 4.340 -0.001 0.000 0.216 229 L C 2.588 179.513 176.870 0.092 0.000 1.114 229 L CA 1.219 56.093 54.840 0.058 0.000 0.777 229 L CB -0.645 41.416 42.059 0.002 0.000 0.910 229 L HN 0.571 nan 8.230 nan 0.000 0.440 230 Q N -0.102 119.743 119.800 0.076 0.000 2.297 230 Q HA -0.190 4.150 4.340 -0.001 0.000 0.208 230 Q C 2.025 178.075 176.000 0.082 0.000 0.981 230 Q CA 1.140 56.990 55.803 0.078 0.000 0.876 230 Q CB -0.066 28.711 28.738 0.066 0.000 0.921 230 Q HN 0.569 nan 8.270 nan 0.000 0.446 231 L N -0.834 120.441 121.223 0.087 0.000 2.529 231 L HA 0.073 4.412 4.340 -0.001 0.000 0.223 231 L C 1.223 178.142 176.870 0.081 0.000 1.113 231 L CA -0.156 54.728 54.840 0.073 0.000 0.861 231 L CB -0.062 42.033 42.059 0.061 0.000 1.012 231 L HN 0.243 nan 8.230 nan 0.000 0.461 232 H N 1.458 120.546 119.070 0.030 0.000 2.732 232 H HA 0.056 4.611 4.556 -0.001 0.000 0.351 232 H C 0.420 175.771 175.328 0.040 0.000 1.090 232 H CA 0.511 56.578 56.048 0.031 0.000 1.431 232 H CB 1.222 31.001 29.762 0.028 0.000 1.447 232 H HN 0.054 nan 8.280 nan 0.000 0.582 233 K N 2.309 122.445 120.400 -0.440 0.000 2.366 233 K HA -0.076 4.243 4.320 -0.001 0.000 0.198 233 K C 0.273 176.877 176.600 0.006 0.000 1.044 233 K CA 0.518 56.700 56.287 -0.174 0.000 0.973 233 K CB 0.311 32.693 32.500 -0.198 0.000 0.767 233 K HN 0.356 nan 8.250 nan 0.000 0.475 234 N N 0.173 119.003 118.700 0.215 0.000 2.785 234 N HA 0.157 4.897 4.740 -0.001 0.000 0.224 234 N C -2.008 173.719 175.510 0.363 0.000 1.448 234 N CA -0.142 53.081 53.050 0.288 0.000 0.748 234 N CB 0.921 39.537 38.487 0.216 0.000 1.385 234 N HN 0.025 nan 8.380 nan 0.000 0.538 235 A N 1.897 124.868 122.820 0.252 0.000 2.330 235 A HA 0.832 5.152 4.320 -0.001 0.000 0.327 235 A C -0.534 177.070 177.584 0.033 0.000 1.155 235 A CA -0.451 51.642 52.037 0.093 0.000 0.803 235 A CB 0.582 19.619 19.000 0.061 0.000 1.208 235 A HN 0.426 nan 8.150 nan 0.000 0.477 236 I N 2.848 123.406 120.570 -0.019 0.000 2.466 236 I HA 0.406 4.575 4.170 -0.001 0.000 0.289 236 I C -0.833 175.204 176.117 -0.133 0.000 1.026 236 I CA -0.249 61.005 61.300 -0.077 0.000 1.078 236 I CB 1.881 39.844 38.000 -0.061 0.000 1.249 236 I HN 0.489 nan 8.210 nan 0.000 0.429 237 I N 6.245 126.689 120.570 -0.210 0.000 2.441 237 I HA 0.483 4.653 4.170 -0.001 0.000 0.295 237 I C -0.692 175.236 176.117 -0.315 0.000 0.994 237 I CA -1.011 60.155 61.300 -0.223 0.000 1.144 237 I CB 2.376 40.241 38.000 -0.225 0.000 1.314 237 I HN 0.232 nan 8.210 nan 0.000 0.445 238 V N 5.404 125.147 119.914 -0.286 0.000 2.487 238 V HA 0.634 4.753 4.120 -0.001 0.000 0.298 238 V C -0.637 175.315 176.094 -0.237 0.000 1.028 238 V CA 0.064 62.142 62.300 -0.369 0.000 0.860 238 V CB 1.953 33.519 31.823 -0.428 0.000 0.991 238 V HN 0.816 nan 8.190 nan 0.000 0.427 239 S N 4.338 119.897 115.700 -0.236 0.000 2.540 239 S HA 0.593 5.062 4.470 -0.001 0.000 0.275 239 S C -1.174 173.349 174.600 -0.129 0.000 1.123 239 S CA -0.722 57.386 58.200 -0.153 0.000 0.907 239 S CB 1.642 64.755 63.200 -0.145 0.000 1.081 239 S HN 1.026 nan 8.310 nan 0.000 0.476 240 D N 2.299 122.650 120.400 -0.083 0.000 2.423 240 D HA 0.281 4.921 4.640 -0.001 0.000 0.255 240 D C 0.947 177.215 176.300 -0.052 0.000 1.174 240 D CA -0.616 53.346 54.000 -0.063 0.000 1.008 240 D CB 0.552 41.332 40.800 -0.032 0.000 1.101 240 D HN 0.545 nan 8.370 nan 0.000 0.516 241 K N -0.464 119.919 120.400 -0.029 0.000 2.057 241 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 241 K C 1.421 178.066 176.600 0.076 0.000 1.050 241 K CA 0.886 57.196 56.287 0.037 0.000 0.935 241 K CB -0.055 32.491 32.500 0.076 0.000 0.715 241 K HN 0.259 nan 8.250 nan 0.000 0.439 242 N N 0.918 119.526 118.700 -0.154 0.000 2.149 242 N HA -0.159 4.581 4.740 -0.001 0.000 0.188 242 N C 1.489 176.812 175.510 -0.311 0.000 1.019 242 N CA 1.457 54.145 53.050 -0.604 0.000 0.857 242 N CB -0.398 37.449 38.487 -1.068 0.000 0.997 242 N HN 0.287 nan 8.380 nan 0.000 0.426 243 A N 0.058 122.793 122.820 -0.141 0.000 2.168 243 A HA -0.044 4.276 4.320 -0.001 0.000 0.215 243 A C 1.969 179.574 177.584 0.036 0.000 1.152 243 A CA 1.540 53.552 52.037 -0.041 0.000 0.716 243 A CB -0.718 18.252 19.000 -0.051 0.000 0.794 243 A HN 0.471 nan 8.150 nan 0.000 0.465 244 T N -4.907 109.701 114.554 0.090 0.000 3.129 244 T HA 0.023 4.373 4.350 -0.001 0.000 0.251 244 T C 1.360 176.155 174.700 0.157 0.000 1.117 244 T CA 0.284 62.436 62.100 0.087 0.000 1.034 244 T CB -0.620 68.273 68.868 0.042 0.000 0.968 244 T HN 0.326 nan 8.240 nan 0.000 0.526 245 Y N 2.399 122.714 120.300 0.026 0.000 2.298 245 Y HA -0.016 4.533 4.550 -0.001 0.000 0.287 245 Y C 2.315 178.231 175.900 0.026 0.000 1.164 245 Y CA 0.866 59.003 58.100 0.062 0.000 1.229 245 Y CB -0.229 38.334 38.460 0.171 0.000 0.977 245 Y HN 0.472 nan 8.280 nan 0.000 0.538 246 E N -0.473 119.805 120.200 0.130 0.000 2.474 246 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 246 E C 0.121 176.708 176.600 -0.022 0.000 1.039 246 E CA -0.066 56.357 56.400 0.039 0.000 0.881 246 E CB 0.226 29.941 29.700 0.025 0.000 0.970 246 E HN 0.308 nan 8.360 nan 0.000 0.486 247 L N 1.787 123.001 121.223 -0.015 0.000 2.452 247 L HA 0.133 4.472 4.340 -0.001 0.000 0.267 247 L C 0.678 177.529 176.870 -0.031 0.000 1.188 247 L CA 0.048 54.873 54.840 -0.026 0.000 0.821 247 L CB 0.338 42.396 42.059 -0.002 0.000 1.102 247 L HN -0.176 nan 8.230 nan 0.000 0.470 248 K N 0.774 121.156 120.400 -0.030 0.000 2.295 248 K HA 0.090 4.410 4.320 -0.001 0.000 0.270 248 K C 1.017 177.604 176.600 -0.022 0.000 1.011 248 K CA -0.543 55.724 56.287 -0.035 0.000 0.953 248 K CB 1.418 33.895 32.500 -0.039 0.000 0.956 248 K HN 0.334 nan 8.250 nan 0.000 0.477 249 V N 2.466 122.359 119.914 -0.034 0.000 2.250 249 V HA -0.287 3.833 4.120 -0.001 0.000 0.250 249 V C 2.186 178.277 176.094 -0.005 0.000 1.060 249 V CA 2.528 64.811 62.300 -0.028 0.000 1.030 249 V CB -0.844 30.956 31.823 -0.037 0.000 0.643 249 V HN 1.147 nan 8.190 nan 0.000 0.445 250 G N -1.101 107.692 108.800 -0.011 0.000 2.450 250 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.220 250 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.220 250 G C 1.643 176.557 174.900 0.024 0.000 1.130 250 G CA 1.556 46.653 45.100 -0.005 0.000 0.760 250 G HN 0.506 nan 8.290 nan 0.000 0.557 251 T N 0.710 115.286 114.554 0.036 0.000 2.737 251 T HA -0.087 4.263 4.350 -0.001 0.000 0.265 251 T C 2.555 177.402 174.700 0.244 0.000 1.038 251 T CA 1.100 63.276 62.100 0.126 0.000 1.144 251 T CB -0.294 68.652 68.868 0.130 0.000 0.866 251 T HN 0.060 nan 8.240 nan 0.000 0.434 252 V N 1.966 121.970 119.914 0.150 0.000 2.282 252 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 252 V C 2.699 178.859 176.094 0.111 0.000 1.057 252 V CA 1.686 64.063 62.300 0.128 0.000 1.032 252 V CB -0.506 31.344 31.823 0.044 0.000 0.645 252 V HN 0.456 nan 8.190 nan 0.000 0.447 253 E N -0.940 119.304 120.200 0.072 0.000 2.106 253 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 253 E C 2.011 178.638 176.600 0.045 0.000 0.984 253 E CA 1.304 57.730 56.400 0.043 0.000 0.806 253 E CB -0.433 29.282 29.700 0.025 0.000 0.750 253 E HN 0.756 nan 8.360 nan 0.000 0.458 254 Y N 0.874 121.120 120.300 -0.090 0.000 2.070 254 Y HA -0.271 4.278 4.550 -0.001 0.000 0.280 254 Y C 2.073 177.828 175.900 -0.241 0.000 1.148 254 Y CA 1.715 59.687 58.100 -0.214 0.000 1.125 254 Y CB -0.568 37.680 38.460 -0.354 0.000 0.975 254 Y HN -0.097 nan 8.280 nan 0.000 0.492 255 F N 0.409 120.341 119.950 -0.030 0.000 2.234 255 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 255 F C 2.159 177.879 175.800 -0.133 0.000 1.087 255 F CA 1.298 59.220 58.000 -0.130 0.000 1.340 255 F CB -0.768 38.208 39.000 -0.040 0.000 1.031 255 F HN 0.111 nan 8.300 nan 0.000 0.500 256 N N 0.372 119.113 118.700 0.069 0.000 2.120 256 N HA -0.211 4.529 4.740 -0.001 0.000 0.188 256 N C 1.626 177.113 175.510 -0.037 0.000 1.024 256 N CA 1.670 54.721 53.050 0.003 0.000 0.852 256 N CB -0.699 37.786 38.487 -0.004 0.000 1.003 256 N HN 0.310 nan 8.380 nan 0.000 0.424 257 D N 0.395 120.747 120.400 -0.079 0.000 2.144 257 D HA -0.022 4.617 4.640 -0.001 0.000 0.199 257 D C 1.944 178.173 176.300 -0.119 0.000 0.984 257 D CA 0.628 54.570 54.000 -0.097 0.000 0.834 257 D CB -0.080 40.650 40.800 -0.116 0.000 0.955 257 D HN 0.223 nan 8.370 nan 0.000 0.465 258 I N 0.466 120.919 120.570 -0.196 0.000 2.286 258 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 258 I C 2.195 178.300 176.117 -0.020 0.000 1.115 258 I CA 0.901 62.115 61.300 -0.144 0.000 1.392 258 I CB -0.204 37.689 38.000 -0.178 0.000 1.065 258 I HN 0.039 nan 8.210 nan 0.000 0.418 259 E N 0.672 120.875 120.200 0.004 0.000 2.106 259 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 259 E C 2.281 178.919 176.600 0.063 0.000 0.984 259 E CA 0.972 57.397 56.400 0.041 0.000 0.806 259 E CB -0.181 29.521 29.700 0.004 0.000 0.750 259 E HN 0.476 nan 8.360 nan 0.000 0.458 260 R N 0.599 121.116 120.500 0.029 0.000 2.062 260 R HA -0.017 4.323 4.340 -0.001 0.000 0.231 260 R C 2.243 178.602 176.300 0.099 0.000 1.136 260 R CA 0.910 57.042 56.100 0.055 0.000 0.948 260 R CB -0.024 30.285 30.300 0.015 0.000 0.845 260 R HN -0.016 nan 8.270 nan 0.000 0.430 261 K N 0.446 120.875 120.400 0.048 0.000 2.209 261 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 261 K C 1.557 178.199 176.600 0.071 0.000 1.048 261 K CA 1.116 57.429 56.287 0.043 0.000 0.940 261 K CB -0.278 32.221 32.500 -0.002 0.000 0.729 261 K HN 0.131 nan 8.250 nan 0.000 0.451 262 N N 0.299 119.060 118.700 0.101 0.000 2.354 262 N HA -0.090 4.650 4.740 -0.001 0.000 0.179 262 N C 1.501 177.111 175.510 0.166 0.000 1.021 262 N CA 0.497 53.618 53.050 0.118 0.000 0.887 262 N CB -0.070 38.495 38.487 0.130 0.000 0.974 262 N HN -0.001 nan 8.380 nan 0.000 0.437 263 F N 1.067 121.039 119.950 0.036 0.000 2.084 263 F HA 0.120 4.646 4.527 -0.001 0.000 0.296 263 F C 1.513 177.327 175.800 0.024 0.000 1.111 263 F CA 1.081 59.103 58.000 0.037 0.000 1.224 263 F CB -0.189 38.835 39.000 0.039 0.000 0.991 263 F HN 0.088 nan 8.300 nan 0.000 0.471 264 N N 1.113 119.896 118.700 0.138 0.000 2.362 264 N HA -0.051 4.689 4.740 -0.001 0.000 0.211 264 N C 0.727 176.244 175.510 0.011 0.000 1.170 264 N CA 0.350 53.432 53.050 0.054 0.000 0.828 264 N CB -0.598 37.946 38.487 0.094 0.000 1.034 264 N HN 0.483 nan 8.380 nan 0.000 0.475 265 N N 0.479 119.176 118.700 -0.005 0.000 2.463 265 N HA -0.085 4.654 4.740 -0.001 0.000 0.181 265 N C -0.149 175.352 175.510 -0.015 0.000 1.078 265 N CA 0.445 53.493 53.050 -0.003 0.000 0.902 265 N CB 0.180 38.672 38.487 0.008 0.000 0.970 265 N HN -0.128 nan 8.380 nan 0.000 0.451 266 D N -1.080 119.299 120.400 -0.035 0.000 3.006 266 D HA -0.143 4.497 4.640 -0.001 0.000 0.205 266 D C -0.136 176.146 176.300 -0.031 0.000 1.075 266 D CA 0.407 54.386 54.000 -0.035 0.000 1.000 266 D CB -1.450 39.338 40.800 -0.020 0.000 1.097 266 D HN 0.348 nan 8.370 nan 0.000 0.426 267 L N 0.000 121.205 121.223 -0.030 0.000 2.949 267 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 267 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 267 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502