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 1v6n_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 E N 2.273 122.502 120.200 0.048 0.000 2.103 2 E HA 0.507 4.857 4.350 0.000 0.000 0.254 2 E C -0.341 176.302 176.600 0.072 0.000 0.940 2 E CA -0.121 56.312 56.400 0.055 0.000 0.771 2 E CB 0.624 30.358 29.700 0.057 0.000 1.153 2 E HN 0.648 nan 8.360 nan 0.000 0.428 3 T N 1.320 115.912 114.554 0.063 0.000 2.927 3 T HA 0.502 4.852 4.350 0.000 0.000 0.281 3 T C -0.525 174.234 174.700 0.099 0.000 0.998 3 T CA -0.616 61.526 62.100 0.069 0.000 1.019 3 T CB 1.748 70.636 68.868 0.034 0.000 1.061 3 T HN 0.165 nan 8.240 nan 0.000 0.518 4 V N 2.126 122.117 119.914 0.128 0.000 2.655 4 V HA 0.640 4.760 4.120 0.000 0.000 0.301 4 V C -0.741 175.472 176.094 0.198 0.000 1.082 4 V CA -0.850 61.574 62.300 0.206 0.000 0.899 4 V CB 1.774 33.789 31.823 0.320 0.000 1.014 4 V HN 1.124 nan 8.190 nan 0.000 0.429 5 S N 4.403 120.202 115.700 0.164 0.000 2.541 5 S HA 0.978 5.448 4.470 0.000 0.000 0.271 5 S C -1.041 173.596 174.600 0.061 0.000 1.133 5 S CA -0.766 57.449 58.200 0.026 0.000 0.876 5 S CB 2.494 65.641 63.200 -0.090 0.000 1.105 5 S HN 1.300 nan 8.310 nan 0.000 0.470 6 F N -0.804 119.003 119.950 -0.239 0.000 2.713 6 F HA 0.870 5.397 4.527 0.000 0.000 0.311 6 F C -1.504 173.940 175.800 -0.594 0.000 1.141 6 F CA -0.899 56.840 58.000 -0.436 0.000 0.939 6 F CB 1.318 39.955 39.000 -0.604 0.000 1.325 6 F HN 0.723 nan 8.300 nan 0.000 0.453 7 N N 0.823 119.206 118.700 -0.527 0.000 2.503 7 N HA 0.543 5.283 4.740 0.000 0.000 0.287 7 N C -2.415 172.850 175.510 -0.408 0.000 1.096 7 N CA -0.448 52.313 53.050 -0.482 0.000 0.936 7 N CB 1.329 39.651 38.487 -0.275 0.000 1.570 7 N HN 0.594 nan 8.380 nan 0.000 0.504 8 F N 2.496 122.476 119.950 0.050 0.000 2.402 8 F HA 0.469 4.996 4.527 0.000 0.000 0.355 8 F C 1.367 177.031 175.800 -0.226 0.000 1.123 8 F CA -0.962 56.979 58.000 -0.100 0.000 1.021 8 F CB 1.414 40.336 39.000 -0.129 0.000 1.160 8 F HN 0.453 nan 8.300 nan 0.000 0.451 9 N N 0.996 119.677 118.700 -0.031 0.000 2.368 9 N HA -0.013 4.727 4.740 0.000 0.000 0.176 9 N C 0.017 175.415 175.510 -0.187 0.000 1.021 9 N CA 0.597 53.604 53.050 -0.072 0.000 0.888 9 N CB 0.273 38.742 38.487 -0.030 0.000 0.995 9 N HN 0.527 nan 8.380 nan 0.000 0.437 10 S N -0.701 114.809 115.700 -0.317 0.000 2.543 10 S HA 0.605 5.075 4.470 0.000 0.000 0.274 10 S C -0.960 173.386 174.600 -0.423 0.000 1.149 10 S CA -0.966 57.022 58.200 -0.354 0.000 0.866 10 S CB 0.792 63.944 63.200 -0.081 0.000 1.111 10 S HN -0.014 nan 8.310 nan 0.000 0.457 11 F N 1.186 121.169 119.950 0.055 0.000 2.590 11 F HA 0.938 5.465 4.527 -0.000 0.000 0.379 11 F C 1.017 176.845 175.800 0.046 0.000 1.154 11 F CA -0.182 57.819 58.000 0.002 0.000 1.136 11 F CB 0.431 39.407 39.000 -0.039 0.000 1.601 11 F HN 1.056 nan 8.300 nan 0.000 0.504 12 S N -1.996 113.905 115.700 0.336 0.000 2.615 12 S HA 0.303 4.773 4.470 0.000 0.000 0.268 12 S C -0.512 174.199 174.600 0.185 0.000 1.146 12 S CA -0.885 57.424 58.200 0.183 0.000 0.818 12 S CB 1.384 64.652 63.200 0.112 0.000 1.111 12 S HN 0.592 nan 8.310 nan 0.000 0.465 13 E N 0.405 120.559 120.200 -0.077 0.000 2.299 13 E HA 0.104 4.454 4.350 0.000 0.000 0.193 13 E C 1.727 178.275 176.600 -0.086 0.000 0.998 13 E CA 0.770 56.929 56.400 -0.401 0.000 0.851 13 E CB -0.275 29.152 29.700 -0.455 0.000 0.795 13 E HN 0.751 nan 8.360 nan 0.000 0.492 14 G N 1.788 110.599 108.800 0.018 0.000 2.447 14 G HA2 -0.193 3.767 3.960 0.000 0.000 0.211 14 G HA3 -0.193 3.767 3.960 0.000 0.000 0.211 14 G C 0.707 175.671 174.900 0.106 0.000 1.184 14 G CA -0.336 44.795 45.100 0.052 0.000 0.813 14 G HN 0.198 nan 8.290 nan 0.000 0.540 15 N N 2.356 121.130 118.700 0.123 0.000 2.211 15 N HA -0.028 4.712 4.740 0.000 0.000 0.283 15 N C -1.167 174.415 175.510 0.121 0.000 1.393 15 N CA -0.498 52.623 53.050 0.119 0.000 0.954 15 N CB 0.851 39.410 38.487 0.119 0.000 1.349 15 N HN 0.117 nan 8.380 nan 0.000 0.491 16 P HA -0.152 nan 4.420 nan 0.000 0.234 16 P C 0.456 177.771 177.300 0.025 0.000 1.162 16 P CA 0.671 63.807 63.100 0.059 0.000 0.759 16 P CB 0.123 31.846 31.700 0.038 0.000 0.813 17 A N -0.552 122.302 122.820 0.057 0.000 2.119 17 A HA 0.103 4.423 4.320 0.000 0.000 0.216 17 A C 1.340 178.944 177.584 0.033 0.000 1.152 17 A CA 0.410 52.492 52.037 0.076 0.000 0.708 17 A CB -0.342 18.826 19.000 0.280 0.000 0.805 17 A HN 0.195 nan 8.150 nan 0.000 0.460 18 I N 0.507 121.045 120.570 -0.053 0.000 2.474 18 I HA 0.195 4.365 4.170 0.000 0.000 0.294 18 I C -1.009 174.906 176.117 -0.337 0.000 1.005 18 I CA -0.559 60.596 61.300 -0.241 0.000 1.113 18 I CB 1.901 39.598 38.000 -0.506 0.000 1.289 18 I HN 0.219 nan 8.210 nan 0.000 0.436 19 N N 6.023 124.505 118.700 -0.364 0.000 2.424 19 N HA 0.446 5.186 4.740 0.000 0.000 0.271 19 N C -1.354 173.926 175.510 -0.384 0.000 0.985 19 N CA -0.552 52.356 53.050 -0.237 0.000 0.921 19 N CB 1.301 39.717 38.487 -0.118 0.000 1.149 19 N HN 0.241 nan 8.380 nan 0.000 0.492 20 F N 1.091 121.020 119.950 -0.034 0.000 2.399 20 F HA 0.331 4.858 4.527 0.000 0.000 0.334 20 F C 0.603 176.383 175.800 -0.034 0.000 1.097 20 F CA -0.515 57.459 58.000 -0.042 0.000 1.076 20 F CB 1.225 40.195 39.000 -0.051 0.000 1.162 20 F HN 0.214 nan 8.300 nan 0.000 0.495 21 Q N 2.115 121.982 119.800 0.111 0.000 2.786 21 Q HA 0.521 4.861 4.340 0.000 0.000 0.240 21 Q C 0.134 176.148 176.000 0.023 0.000 0.928 21 Q CA -0.397 55.435 55.803 0.049 0.000 0.721 21 Q CB 1.879 30.622 28.738 0.008 0.000 1.318 21 Q HN 1.001 nan 8.270 nan 0.000 0.474 22 G N 1.739 110.554 108.800 0.025 0.000 2.501 22 G HA2 -0.239 3.721 3.960 0.000 0.000 0.213 22 G HA3 -0.239 3.721 3.960 0.000 0.000 0.213 22 G C 0.044 174.943 174.900 -0.001 0.000 1.158 22 G CA -0.169 44.931 45.100 -0.000 0.000 1.079 22 G HN 0.526 nan 8.290 nan 0.000 0.586 23 D N 0.719 121.109 120.400 -0.017 0.000 2.309 23 D HA 0.019 4.659 4.640 0.000 0.000 0.212 23 D C 1.611 177.905 176.300 -0.011 0.000 0.968 23 D CA 1.145 55.132 54.000 -0.022 0.000 0.882 23 D CB -0.197 40.582 40.800 -0.036 0.000 0.918 23 D HN 0.418 nan 8.370 nan 0.000 0.503 24 V N 1.260 121.182 119.914 0.013 0.000 2.625 24 V HA -0.044 4.076 4.120 0.000 0.000 0.305 24 V C 0.833 176.945 176.094 0.030 0.000 1.055 24 V CA 0.727 63.059 62.300 0.053 0.000 1.209 24 V CB 0.462 32.377 31.823 0.153 0.000 0.877 24 V HN 0.062 nan 8.190 nan 0.000 0.489 25 T N 4.218 118.777 114.554 0.008 0.000 2.831 25 T HA 0.733 5.084 4.350 0.000 0.000 0.287 25 T C -1.096 173.589 174.700 -0.026 0.000 1.070 25 T CA -0.507 61.565 62.100 -0.047 0.000 1.010 25 T CB 1.976 70.820 68.868 -0.040 0.000 1.264 25 T HN 0.381 nan 8.240 nan 0.000 0.532 26 V N 3.145 123.026 119.914 -0.054 0.000 2.525 26 V HA 0.448 4.568 4.120 0.000 0.000 0.299 26 V C 0.244 176.343 176.094 0.009 0.000 1.034 26 V CA -0.879 61.419 62.300 -0.002 0.000 0.863 26 V CB 1.386 33.198 31.823 -0.018 0.000 0.999 26 V HN 0.813 nan 8.190 nan 0.000 0.423 27 L N 2.752 123.998 121.223 0.038 0.000 2.444 27 L HA 0.174 4.514 4.340 0.000 0.000 0.251 27 L C 1.399 178.290 176.870 0.035 0.000 1.247 27 L CA 0.091 54.951 54.840 0.034 0.000 0.825 27 L CB 0.436 42.522 42.059 0.046 0.000 1.129 27 L HN 0.834 nan 8.230 nan 0.000 0.527 28 S N -1.248 114.468 115.700 0.027 0.000 2.768 28 S HA 0.076 4.546 4.470 0.000 0.000 0.246 28 S C 0.421 175.039 174.600 0.031 0.000 1.006 28 S CA 0.064 58.279 58.200 0.024 0.000 1.075 28 S CB -0.900 62.309 63.200 0.014 0.000 0.786 28 S HN 0.870 nan 8.310 nan 0.000 0.468 29 N N -1.549 117.179 118.700 0.045 0.000 1.900 29 N HA 0.299 5.039 4.740 0.000 0.000 0.227 29 N C 0.958 176.507 175.510 0.066 0.000 1.411 29 N CA -0.075 53.003 53.050 0.046 0.000 0.780 29 N CB 0.299 38.810 38.487 0.040 0.000 1.082 29 N HN 0.402 nan 8.380 nan 0.000 0.505 30 G N 0.608 109.470 108.800 0.103 0.000 2.192 30 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 30 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 30 G C -0.784 174.299 174.900 0.305 0.000 0.999 30 G CA -0.413 44.791 45.100 0.174 0.000 0.659 30 G HN 0.376 nan 8.290 nan 0.000 0.503 31 N N 0.095 118.916 118.700 0.202 0.000 2.525 31 N HA 0.500 5.240 4.740 0.000 0.000 0.271 31 N C 0.014 175.614 175.510 0.150 0.000 1.194 31 N CA -0.130 53.039 53.050 0.198 0.000 0.964 31 N CB 0.892 39.446 38.487 0.113 0.000 1.126 31 N HN 0.159 nan 8.380 nan 0.000 0.452 32 I N 1.923 122.536 120.570 0.071 0.000 2.395 32 I HA 0.046 4.216 4.170 0.000 0.000 0.282 32 I C 0.306 176.415 176.117 -0.013 0.000 1.107 32 I CA -0.295 60.993 61.300 -0.021 0.000 1.210 32 I CB 0.471 38.334 38.000 -0.229 0.000 1.456 32 I HN 0.437 nan 8.210 nan 0.000 0.504 33 Q N 5.074 124.887 119.800 0.021 0.000 2.244 33 Q HA 0.083 4.423 4.340 0.000 0.000 0.276 33 Q C 0.360 176.366 176.000 0.009 0.000 1.122 33 Q CA 0.113 55.932 55.803 0.027 0.000 0.920 33 Q CB 0.830 29.583 28.738 0.026 0.000 1.186 33 Q HN 0.734 nan 8.270 nan 0.000 0.393 34 L N 2.796 124.017 121.223 -0.005 0.000 2.007 34 L HA -0.009 4.331 4.340 0.000 0.000 0.205 34 L C 1.362 178.187 176.870 -0.075 0.000 1.073 34 L CA 1.088 55.895 54.840 -0.054 0.000 0.744 34 L CB -0.649 41.343 42.059 -0.112 0.000 0.898 34 L HN 0.677 nan 8.230 nan 0.000 0.435 35 T N -1.927 112.566 114.554 -0.102 0.000 2.913 35 T HA 0.194 4.544 4.350 0.000 0.000 0.287 35 T C -0.039 174.643 174.700 -0.030 0.000 1.008 35 T CA -0.756 61.288 62.100 -0.093 0.000 1.067 35 T CB 1.624 70.406 68.868 -0.144 0.000 0.996 35 T HN 0.029 nan 8.240 nan 0.000 0.513 36 N N 0.728 119.402 118.700 -0.042 0.000 2.487 36 N HA 0.314 5.054 4.740 0.000 0.000 0.292 36 N C 0.338 175.812 175.510 -0.061 0.000 1.108 36 N CA -0.573 52.453 53.050 -0.041 0.000 0.956 36 N CB 1.509 39.973 38.487 -0.038 0.000 1.176 36 N HN 0.529 nan 8.380 nan 0.000 0.484 37 L N 2.058 123.231 121.223 -0.083 0.000 2.408 37 L HA 0.211 4.551 4.340 0.000 0.000 0.215 37 L C 1.793 178.560 176.870 -0.172 0.000 1.081 37 L CA 0.369 55.111 54.840 -0.163 0.000 0.840 37 L CB -0.303 41.641 42.059 -0.191 0.000 1.002 37 L HN 0.503 nan 8.230 nan 0.000 0.468 38 N N 0.453 119.098 118.700 -0.092 0.000 2.409 38 N HA -0.030 4.710 4.740 0.000 0.000 0.179 38 N C 0.358 175.853 175.510 -0.025 0.000 1.032 38 N CA 0.651 53.671 53.050 -0.050 0.000 0.898 38 N CB 0.133 38.605 38.487 -0.025 0.000 0.971 38 N HN 0.388 nan 8.380 nan 0.000 0.441 39 K N 1.019 121.399 120.400 -0.033 0.000 2.130 39 K HA 0.369 4.690 4.320 0.000 0.000 0.268 39 K C -0.198 176.396 176.600 -0.010 0.000 0.983 39 K CA -0.508 55.770 56.287 -0.015 0.000 0.893 39 K CB 2.348 34.837 32.500 -0.018 0.000 1.066 39 K HN -0.257 nan 8.250 nan 0.000 0.450 40 V N 2.105 122.026 119.914 0.011 0.000 2.953 40 V HA 0.017 4.137 4.120 0.000 0.000 0.304 40 V C 0.842 176.944 176.094 0.013 0.000 1.073 40 V CA -0.446 61.869 62.300 0.025 0.000 1.064 40 V CB 0.666 32.513 31.823 0.040 0.000 1.047 40 V HN 0.945 nan 8.190 nan 0.000 0.478 41 N N 0.444 119.156 118.700 0.020 0.000 2.686 41 N HA -0.194 4.546 4.740 0.000 0.000 0.249 41 N C 0.553 176.058 175.510 -0.008 0.000 1.082 41 N CA 0.523 53.581 53.050 0.013 0.000 0.725 41 N CB -0.272 38.226 38.487 0.018 0.000 1.009 41 N HN 0.769 nan 8.380 nan 0.000 0.545 42 S N -0.330 115.359 115.700 -0.019 0.000 2.580 42 S HA 0.351 4.821 4.470 0.000 0.000 0.261 42 S C 0.045 174.611 174.600 -0.057 0.000 1.366 42 S CA -0.092 58.085 58.200 -0.038 0.000 0.996 42 S CB 0.973 64.145 63.200 -0.047 0.000 0.902 42 S HN 0.144 nan 8.310 nan 0.000 0.566 43 V N 1.810 121.682 119.914 -0.070 0.000 2.737 43 V HA 0.615 4.735 4.120 0.000 0.000 0.298 43 V C 0.228 176.267 176.094 -0.092 0.000 1.163 43 V CA -0.317 61.926 62.300 -0.095 0.000 0.925 43 V CB 1.649 33.419 31.823 -0.088 0.000 1.037 43 V HN 1.106 nan 8.190 nan 0.000 0.433 44 G N 4.102 112.831 108.800 -0.118 0.000 2.513 44 G HA2 0.848 4.808 3.960 0.000 0.000 0.317 44 G HA3 0.848 4.808 3.960 0.000 0.000 0.317 44 G C -1.030 173.822 174.900 -0.080 0.000 1.277 44 G CA -0.739 44.310 45.100 -0.085 0.000 0.955 44 G HN 0.582 nan 8.290 nan 0.000 0.484 45 R N 0.512 120.988 120.500 -0.039 0.000 2.626 45 R HA 0.551 4.891 4.340 0.000 0.000 0.274 45 R C -1.935 174.359 176.300 -0.009 0.000 1.031 45 R CA -0.913 55.185 56.100 -0.004 0.000 0.898 45 R CB 2.780 33.066 30.300 -0.024 0.000 1.222 45 R HN 0.440 nan 8.270 nan 0.000 0.455 46 V N 5.330 125.237 119.914 -0.011 0.000 2.443 46 V HA 0.351 4.471 4.120 0.000 0.000 0.272 46 V C -0.487 175.550 176.094 -0.096 0.000 1.002 46 V CA -0.525 61.685 62.300 -0.150 0.000 0.840 46 V CB 0.884 32.543 31.823 -0.273 0.000 1.042 46 V HN 0.616 nan 8.190 nan 0.000 0.446 47 L N 4.410 125.580 121.223 -0.089 0.000 2.479 47 L HA 0.400 4.740 4.340 0.000 0.000 0.248 47 L C -0.350 176.542 176.870 0.036 0.000 1.205 47 L CA -0.611 54.191 54.840 -0.063 0.000 0.817 47 L CB 0.416 42.440 42.059 -0.059 0.000 1.162 47 L HN 0.657 nan 8.230 nan 0.000 0.486 48 Y N 0.706 120.965 120.300 -0.068 0.000 2.434 48 Y HA 0.399 4.949 4.550 -0.000 0.000 0.341 48 Y C 0.742 176.564 175.900 -0.130 0.000 0.965 48 Y CA -0.970 57.083 58.100 -0.079 0.000 1.205 48 Y CB 0.588 38.979 38.460 -0.115 0.000 1.121 48 Y HN 0.704 nan 8.280 nan 0.000 0.507 49 A N 6.603 129.250 122.820 -0.289 0.000 2.223 49 A HA -0.337 3.983 4.320 0.000 0.000 0.247 49 A C 1.463 178.792 177.584 -0.424 0.000 2.041 49 A CA 1.998 53.840 52.037 -0.326 0.000 0.965 49 A CB -1.181 17.654 19.000 -0.276 0.000 0.749 49 A HN 0.871 nan 8.150 nan 0.000 0.510 50 M N 2.375 121.601 119.600 -0.624 0.000 2.338 50 M HA 0.121 4.601 4.480 0.000 0.000 0.360 50 M C -2.070 173.999 176.300 -0.385 0.000 1.547 50 M CA -1.222 53.797 55.300 -0.468 0.000 1.001 50 M CB 0.362 32.688 32.600 -0.456 0.000 2.008 50 M HN 0.319 nan 8.290 nan 0.000 0.464 51 P HA 0.207 nan 4.420 nan 0.000 0.274 51 P C -1.337 175.949 177.300 -0.022 0.000 1.246 51 P CA -0.442 62.593 63.100 -0.108 0.000 0.795 51 P CB 1.050 32.692 31.700 -0.096 0.000 1.006 52 V N 2.129 122.071 119.914 0.047 0.000 2.588 52 V HA 0.345 4.465 4.120 0.000 0.000 0.304 52 V C 0.650 176.817 176.094 0.121 0.000 1.042 52 V CA -0.878 61.513 62.300 0.151 0.000 0.877 52 V CB 1.795 33.836 31.823 0.363 0.000 0.996 52 V HN 0.512 nan 8.190 nan 0.000 0.425 53 R N 4.227 124.787 120.500 0.100 0.000 2.288 53 R HA 0.324 4.664 4.340 0.000 0.000 0.330 53 R C 0.656 177.047 176.300 0.151 0.000 1.069 53 R CA -0.128 56.002 56.100 0.050 0.000 0.941 53 R CB 0.322 30.622 30.300 -0.000 0.000 0.998 53 R HN 0.855 nan 8.270 nan 0.000 0.452 54 I N 3.089 123.787 120.570 0.214 0.000 3.884 54 I HA 0.369 4.539 4.170 0.000 0.000 0.330 54 I C -0.935 175.486 176.117 0.506 0.000 1.451 54 I CA -0.597 60.922 61.300 0.366 0.000 1.165 54 I CB 0.044 38.281 38.000 0.394 0.000 1.097 54 I HN 0.480 nan 8.210 nan 0.000 0.404 55 W N -0.443 120.916 121.300 0.099 0.000 3.911 55 W HA 0.280 4.940 4.660 0.000 0.000 0.274 55 W C -2.327 174.230 176.519 0.062 0.000 1.208 55 W CA -1.009 56.387 57.345 0.085 0.000 1.178 55 W CB -0.216 29.293 29.460 0.081 0.000 1.235 55 W HN -0.156 nan 8.180 nan 0.000 0.570 56 S N 2.357 118.107 115.700 0.084 0.000 2.420 56 S HA 0.320 4.790 4.470 0.000 0.000 0.313 56 S C 1.363 175.973 174.600 0.017 0.000 1.079 56 S CA 0.432 58.578 58.200 -0.091 0.000 1.104 56 S CB 0.907 64.102 63.200 -0.008 0.000 0.969 56 S HN 0.652 nan 8.310 nan 0.000 0.471 57 S N 4.557 120.133 115.700 -0.207 0.000 2.420 57 S HA -0.151 4.319 4.470 0.000 0.000 0.237 57 S C 1.922 176.582 174.600 0.100 0.000 1.023 57 S CA 1.002 59.251 58.200 0.081 0.000 0.991 57 S CB -0.473 62.690 63.200 -0.062 0.000 0.792 57 S HN 0.811 nan 8.310 nan 0.000 0.488 58 A N 1.888 124.721 122.820 0.022 0.000 1.930 58 A HA 0.012 4.332 4.320 0.000 0.000 0.217 58 A C 2.497 180.115 177.584 0.057 0.000 1.175 58 A CA 1.872 53.927 52.037 0.031 0.000 0.627 58 A CB -1.134 17.867 19.000 0.001 0.000 0.815 58 A HN 0.789 nan 8.150 nan 0.000 0.443 59 T N -5.681 108.918 114.554 0.075 0.000 3.001 59 T HA 0.415 4.765 4.350 0.000 0.000 0.251 59 T C 1.518 176.289 174.700 0.118 0.000 1.040 59 T CA 1.081 63.231 62.100 0.084 0.000 0.985 59 T CB 0.315 69.226 68.868 0.072 0.000 1.011 59 T HN 1.639 nan 8.240 nan 0.000 0.509 60 G N 2.064 110.972 108.800 0.180 0.000 2.220 60 G HA2 -0.314 3.646 3.960 0.000 0.000 0.269 60 G HA3 -0.314 3.646 3.960 0.000 0.000 0.269 60 G C -0.002 175.023 174.900 0.207 0.000 0.977 60 G CA 0.211 45.437 45.100 0.210 0.000 0.634 60 G HN 0.708 nan 8.290 nan 0.000 0.539 61 N N 0.210 119.023 118.700 0.187 0.000 2.483 61 N HA 0.366 5.106 4.740 0.000 0.000 0.264 61 N C -0.064 175.596 175.510 0.250 0.000 1.197 61 N CA -0.025 53.129 53.050 0.174 0.000 0.927 61 N CB 1.330 39.897 38.487 0.133 0.000 1.065 61 N HN 0.131 nan 8.380 nan 0.000 0.461 62 V N 1.744 121.795 119.914 0.228 0.000 2.427 62 V HA 0.438 4.558 4.120 0.000 0.000 0.286 62 V C 0.595 176.858 176.094 0.283 0.000 1.034 62 V CA -0.928 61.546 62.300 0.291 0.000 0.893 62 V CB 1.222 33.200 31.823 0.258 0.000 0.982 62 V HN 0.738 nan 8.190 nan 0.000 0.452 63 A N 4.086 127.098 122.820 0.319 0.000 2.406 63 A HA 0.606 4.926 4.320 0.000 0.000 0.243 63 A C 0.442 178.235 177.584 0.348 0.000 1.082 63 A CA -0.105 52.109 52.037 0.295 0.000 0.786 63 A CB 0.205 19.396 19.000 0.319 0.000 1.029 63 A HN 0.842 nan 8.150 nan 0.000 0.495 64 S N 0.071 115.930 115.700 0.265 0.000 2.500 64 S HA 0.742 5.212 4.470 0.000 0.000 0.301 64 S C -0.850 173.849 174.600 0.165 0.000 1.092 64 S CA -0.389 57.942 58.200 0.219 0.000 1.030 64 S CB 1.092 64.338 63.200 0.077 0.000 1.031 64 S HN 0.889 nan 8.310 nan 0.000 0.483 65 F N 0.924 120.932 119.950 0.097 0.000 2.578 65 F HA 0.836 5.364 4.527 0.000 0.000 0.311 65 F C -1.532 174.157 175.800 -0.185 0.000 1.094 65 F CA -1.599 56.282 58.000 -0.197 0.000 0.923 65 F CB 0.942 39.718 39.000 -0.374 0.000 1.230 65 F HN 0.390 nan 8.300 nan 0.000 0.450 66 L N 3.272 124.440 121.223 -0.091 0.000 2.316 66 L HA 0.771 5.111 4.340 0.000 0.000 0.280 66 L C -0.822 175.973 176.870 -0.125 0.000 1.006 66 L CA 0.046 54.839 54.840 -0.078 0.000 0.836 66 L CB 1.186 43.171 42.059 -0.123 0.000 1.221 66 L HN 1.014 nan 8.230 nan 0.000 0.418 67 T N 2.970 117.555 114.554 0.052 0.000 2.900 67 T HA 0.872 5.222 4.350 0.000 0.000 0.295 67 T C -1.056 173.662 174.700 0.030 0.000 1.044 67 T CA 0.067 62.219 62.100 0.087 0.000 0.995 67 T CB 1.191 70.315 68.868 0.426 0.000 1.072 67 T HN 0.933 nan 8.240 nan 0.000 0.473 68 S N 3.130 118.863 115.700 0.055 0.000 2.540 68 S HA 0.899 5.369 4.470 0.000 0.000 0.275 68 S C -1.160 173.531 174.600 0.152 0.000 1.123 68 S CA -0.817 57.331 58.200 -0.087 0.000 0.907 68 S CB 1.355 64.507 63.200 -0.080 0.000 1.081 68 S HN 0.936 nan 8.310 nan 0.000 0.476 69 F N -1.051 119.003 119.950 0.174 0.000 2.745 69 F HA 0.915 5.442 4.527 0.000 0.000 0.316 69 F C -0.942 174.889 175.800 0.052 0.000 1.155 69 F CA -0.885 57.238 58.000 0.205 0.000 0.937 69 F CB 0.990 40.126 39.000 0.228 0.000 1.361 69 F HN 0.829 nan 8.300 nan 0.000 0.472 70 S N 0.761 116.712 115.700 0.419 0.000 2.547 70 S HA 0.873 5.343 4.470 0.000 0.000 0.281 70 S C -1.193 173.489 174.600 0.137 0.000 1.118 70 S CA -0.570 57.719 58.200 0.150 0.000 0.947 70 S CB 1.872 65.090 63.200 0.030 0.000 1.053 70 S HN 1.208 nan 8.310 nan 0.000 0.482 71 F N -0.235 119.738 119.950 0.039 0.000 2.876 71 F HA 0.942 5.468 4.527 -0.000 0.000 0.358 71 F C -0.563 175.233 175.800 -0.007 0.000 1.209 71 F CA -1.091 56.881 58.000 -0.047 0.000 1.051 71 F CB 0.853 39.777 39.000 -0.126 0.000 1.474 71 F HN 0.828 nan 8.300 nan 0.000 0.521 72 E N 0.554 121.023 120.200 0.449 0.000 2.451 72 E HA 0.399 4.749 4.350 0.000 0.000 0.295 72 E C -2.202 174.540 176.600 0.236 0.000 0.966 72 E CA -0.679 55.878 56.400 0.262 0.000 0.808 72 E CB 1.759 31.517 29.700 0.096 0.000 1.242 72 E HN 0.829 nan 8.360 nan 0.000 0.412 73 M N 4.417 124.128 119.600 0.184 0.000 1.999 73 M HA 0.317 4.797 4.480 0.000 0.000 0.299 73 M C -0.890 175.398 176.300 -0.019 0.000 0.900 73 M CA -0.531 54.784 55.300 0.025 0.000 0.904 73 M CB 1.592 34.215 32.600 0.038 0.000 1.477 73 M HN 0.257 nan 8.290 nan 0.000 0.403 74 K N 2.213 122.587 120.400 -0.044 0.000 2.213 74 K HA 0.337 4.657 4.320 0.000 0.000 0.270 74 K C -0.757 175.811 176.600 -0.055 0.000 1.002 74 K CA -0.552 55.713 56.287 -0.037 0.000 0.868 74 K CB 1.181 33.670 32.500 -0.018 0.000 1.093 74 K HN 0.452 nan 8.250 nan 0.000 0.454 75 D N 2.149 122.525 120.400 -0.041 0.000 2.335 75 D HA 0.140 4.780 4.640 0.000 0.000 0.236 75 D C -0.157 176.132 176.300 -0.018 0.000 1.297 75 D CA 0.613 54.594 54.000 -0.032 0.000 0.906 75 D CB 0.313 41.103 40.800 -0.017 0.000 1.164 75 D HN 0.510 nan 8.370 nan 0.000 0.469 76 I N -4.126 116.447 120.570 0.006 0.000 2.686 76 I HA 0.251 4.421 4.170 0.000 0.000 0.280 76 I C -0.691 175.490 176.117 0.107 0.000 1.322 76 I CA -1.067 60.253 61.300 0.032 0.000 1.107 76 I CB 0.889 38.885 38.000 -0.007 0.000 1.366 76 I HN 0.026 nan 8.210 nan 0.000 0.443 77 K N 3.287 123.742 120.400 0.091 0.000 2.402 77 K HA 0.060 4.380 4.320 0.000 0.000 0.265 77 K C 0.067 176.804 176.600 0.228 0.000 0.978 77 K CA 0.104 56.450 56.287 0.099 0.000 0.913 77 K CB 0.536 33.064 32.500 0.047 0.000 0.954 77 K HN 0.651 nan 8.250 nan 0.000 0.511 78 D N 0.167 120.643 120.400 0.127 0.000 2.368 78 D HA 0.044 4.684 4.640 0.000 0.000 0.218 78 D C -0.167 176.050 176.300 -0.138 0.000 1.112 78 D CA 0.240 54.195 54.000 -0.074 0.000 0.834 78 D CB 0.321 41.006 40.800 -0.192 0.000 0.953 78 D HN 0.295 nan 8.370 nan 0.000 0.505 79 Y N 1.107 121.388 120.300 -0.032 0.000 2.314 79 Y HA 0.223 4.773 4.550 0.000 0.000 0.359 79 Y C 0.784 176.639 175.900 -0.076 0.000 1.360 79 Y CA -0.406 57.664 58.100 -0.050 0.000 1.697 79 Y CB 0.359 38.792 38.460 -0.044 0.000 1.630 79 Y HN -0.251 nan 8.280 nan 0.000 0.583 80 D N -0.128 120.312 120.400 0.065 0.000 2.252 80 D HA 0.317 4.957 4.640 0.000 0.000 0.245 80 D C -2.672 173.562 176.300 -0.110 0.000 1.009 80 D CA -1.931 52.011 54.000 -0.097 0.000 0.870 80 D CB 1.332 41.949 40.800 -0.305 0.000 1.251 80 D HN 0.104 nan 8.370 nan 0.000 0.460 81 P HA 0.294 nan 4.420 nan 0.000 0.235 81 P C -1.327 175.938 177.300 -0.059 0.000 1.765 81 P CA 0.117 63.173 63.100 -0.074 0.000 1.034 81 P CB 0.170 31.844 31.700 -0.043 0.000 1.984 82 A N 1.181 123.960 122.820 -0.069 0.000 2.423 82 A HA 0.507 4.827 4.320 0.000 0.000 0.304 82 A C 0.145 177.824 177.584 0.159 0.000 1.104 82 A CA -0.516 51.540 52.037 0.032 0.000 0.757 82 A CB 1.174 20.079 19.000 -0.158 0.000 1.313 82 A HN 0.105 nan 8.150 nan 0.000 0.423 83 D N -0.234 120.300 120.400 0.225 0.000 2.380 83 D HA 0.431 5.072 4.640 0.000 0.000 0.212 83 D C 0.798 177.244 176.300 0.243 0.000 1.021 83 D CA 1.398 55.545 54.000 0.245 0.000 0.884 83 D CB 0.592 41.526 40.800 0.224 0.000 1.001 83 D HN 1.195 nan 8.370 nan 0.000 0.506 84 G N -0.068 108.912 108.800 0.300 0.000 2.354 84 G HA2 -0.003 3.957 3.960 0.000 0.000 0.582 84 G HA3 -0.003 3.957 3.960 0.000 0.000 0.582 84 G C -1.285 173.747 174.900 0.219 0.000 1.316 84 G CA -1.065 44.217 45.100 0.303 0.000 0.995 84 G HN 0.045 nan 8.290 nan 0.000 0.573 85 I N 0.320 121.002 120.570 0.186 0.000 2.577 85 I HA 0.717 4.887 4.170 0.000 0.000 0.300 85 I C 0.373 176.577 176.117 0.144 0.000 0.990 85 I CA -0.826 60.522 61.300 0.080 0.000 1.283 85 I CB 1.737 39.694 38.000 -0.071 0.000 1.411 85 I HN 0.611 nan 8.210 nan 0.000 0.515 86 I N 4.512 125.160 120.570 0.131 0.000 2.571 86 I HA 0.294 4.464 4.170 0.000 0.000 0.289 86 I C -1.556 174.698 176.117 0.229 0.000 1.115 86 I CA -0.633 60.765 61.300 0.163 0.000 1.045 86 I CB 1.751 39.750 38.000 -0.002 0.000 1.238 86 I HN 0.432 nan 8.210 nan 0.000 0.424 87 F N 10.115 130.128 119.950 0.105 0.000 2.404 87 F HA 0.479 5.006 4.527 -0.000 0.000 0.359 87 F C -0.891 174.899 175.800 -0.017 0.000 1.134 87 F CA -0.660 57.258 58.000 -0.136 0.000 1.160 87 F CB 0.275 39.307 39.000 0.052 0.000 1.186 87 F HN 0.325 nan 8.300 nan 0.000 0.526 88 F N 5.262 124.834 119.950 -0.631 0.000 2.572 88 F HA 0.854 5.381 4.527 -0.000 0.000 0.342 88 F C -1.387 174.037 175.800 -0.627 0.000 1.064 88 F CA -2.155 55.547 58.000 -0.497 0.000 1.008 88 F CB 0.838 39.548 39.000 -0.484 0.000 1.303 88 F HN 0.132 nan 8.300 nan 0.000 0.492 89 I N 1.656 122.015 120.570 -0.352 0.000 2.500 89 I HA 0.713 4.883 4.170 0.000 0.000 0.286 89 I C -0.774 175.237 176.117 -0.176 0.000 1.063 89 I CA -0.830 60.132 61.300 -0.564 0.000 1.062 89 I CB 1.536 39.237 38.000 -0.499 0.000 1.223 89 I HN 0.993 nan 8.210 nan 0.000 0.435 90 A N 6.634 129.330 122.820 -0.207 0.000 2.556 90 A HA 0.907 5.227 4.320 0.000 0.000 0.294 90 A C -2.919 174.572 177.584 -0.154 0.000 1.091 90 A CA -1.858 50.149 52.037 -0.051 0.000 0.704 90 A CB 1.597 20.714 19.000 0.195 0.000 1.300 90 A HN 0.372 nan 8.150 nan 0.000 0.406 91 P HA -0.078 nan 4.420 nan 0.000 0.268 91 P C 0.760 178.005 177.300 -0.091 0.000 1.189 91 P CA 0.800 63.819 63.100 -0.133 0.000 0.771 91 P CB 0.416 32.046 31.700 -0.118 0.000 0.822 92 E N 1.839 121.989 120.200 -0.083 0.000 2.273 92 E HA -0.269 4.081 4.350 0.000 0.000 0.198 92 E C 0.372 176.941 176.600 -0.053 0.000 1.002 92 E CA 1.818 58.172 56.400 -0.076 0.000 0.828 92 E CB -0.621 29.037 29.700 -0.070 0.000 0.747 92 E HN 0.546 nan 8.360 nan 0.000 0.491 93 D N 0.340 120.720 120.400 -0.033 0.000 2.358 93 D HA -0.002 4.638 4.640 0.000 0.000 0.224 93 D C 0.197 176.490 176.300 -0.011 0.000 1.123 93 D CA -0.188 53.800 54.000 -0.020 0.000 0.833 93 D CB 0.424 41.218 40.800 -0.010 0.000 0.946 93 D HN 0.005 nan 8.370 nan 0.000 0.505 94 T N 0.211 114.759 114.554 -0.010 0.000 2.946 94 T HA 0.087 4.437 4.350 0.000 0.000 0.311 94 T C -0.378 174.319 174.700 -0.005 0.000 1.063 94 T CA 0.186 62.289 62.100 0.004 0.000 1.139 94 T CB 0.473 69.365 68.868 0.041 0.000 0.994 94 T HN 0.141 nan 8.240 nan 0.000 0.547 95 Q N 2.819 122.604 119.800 -0.025 0.000 2.511 95 Q HA 0.370 4.710 4.340 0.000 0.000 0.289 95 Q C -0.415 175.540 176.000 -0.075 0.000 1.021 95 Q CA -0.798 54.981 55.803 -0.039 0.000 0.785 95 Q CB 1.910 30.633 28.738 -0.026 0.000 1.472 95 Q HN 0.739 nan 8.270 nan 0.000 0.411 96 I N 3.036 123.557 120.570 -0.082 0.000 2.741 96 I HA -0.009 4.161 4.170 0.000 0.000 0.288 96 I C -1.833 174.237 176.117 -0.078 0.000 1.192 96 I CA -1.063 60.173 61.300 -0.106 0.000 1.426 96 I CB -0.178 37.769 38.000 -0.087 0.000 1.367 96 I HN 0.208 nan 8.210 nan 0.000 0.563 97 P HA -0.137 nan 4.420 nan 0.000 0.266 97 P C -0.444 176.833 177.300 -0.037 0.000 1.162 97 P CA 0.069 63.136 63.100 -0.056 0.000 0.758 97 P CB 0.399 32.062 31.700 -0.062 0.000 0.774 98 A N 3.735 126.541 122.820 -0.024 0.000 2.545 98 A HA 0.400 4.721 4.320 0.000 0.000 0.253 98 A C 1.379 178.955 177.584 -0.014 0.000 1.074 98 A CA 0.459 52.487 52.037 -0.016 0.000 0.760 98 A CB -1.202 17.792 19.000 -0.011 0.000 1.005 98 A HN 0.946 nan 8.150 nan 0.000 0.506 99 G N 2.833 111.625 108.800 -0.013 0.000 2.372 99 G HA2 -0.133 3.827 3.960 0.000 0.000 0.297 99 G HA3 -0.133 3.827 3.960 0.000 0.000 0.297 99 G C 0.516 175.411 174.900 -0.008 0.000 1.005 99 G CA 0.672 45.767 45.100 -0.008 0.000 1.173 99 G HN 1.561 nan 8.290 nan 0.000 0.511 100 S N -0.878 114.812 115.700 -0.018 0.000 2.611 100 S HA 0.462 4.932 4.470 0.000 0.000 0.252 100 S C 1.472 176.070 174.600 -0.004 0.000 1.369 100 S CA 0.661 58.849 58.200 -0.021 0.000 0.975 100 S CB 0.129 63.303 63.200 -0.042 0.000 0.937 100 S HN 1.397 nan 8.310 nan 0.000 0.584 101 I N -1.151 119.422 120.570 0.005 0.000 3.064 101 I HA 0.455 4.625 4.170 0.000 0.000 0.323 101 I C 0.863 177.000 176.117 0.034 0.000 1.501 101 I CA -0.425 60.891 61.300 0.026 0.000 0.890 101 I CB -0.366 37.663 38.000 0.048 0.000 1.602 101 I HN 0.806 nan 8.210 nan 0.000 0.586 102 G N 2.449 111.254 108.800 0.009 0.000 2.700 102 G HA2 -0.218 3.742 3.960 0.000 0.000 0.350 102 G HA3 -0.218 3.742 3.960 0.000 0.000 0.350 102 G C 0.948 175.880 174.900 0.053 0.000 1.250 102 G CA 1.453 46.559 45.100 0.010 0.000 0.978 102 G HN 1.690 nan 8.290 nan 0.000 0.551 103 G N -1.150 107.701 108.800 0.086 0.000 2.566 103 G HA2 0.196 4.156 3.960 0.000 0.000 0.308 103 G HA3 0.196 4.156 3.960 0.000 0.000 0.308 103 G C 1.436 176.444 174.900 0.179 0.000 1.317 103 G CA 1.650 46.838 45.100 0.146 0.000 0.930 103 G HN 2.297 nan 8.290 nan 0.000 0.547 104 G N -0.859 108.105 108.800 0.274 0.000 3.094 104 G HA2 0.307 4.267 3.960 0.000 0.000 0.208 104 G HA3 0.307 4.267 3.960 0.000 0.000 0.208 104 G C 1.519 176.568 174.900 0.248 0.000 1.189 104 G CA 1.772 47.067 45.100 0.325 0.000 0.856 104 G HN 1.724 nan 8.290 nan 0.000 0.510 105 T N -1.982 112.653 114.554 0.134 0.000 3.081 105 T HA 0.129 4.479 4.350 0.000 0.000 0.255 105 T C 1.718 176.356 174.700 -0.105 0.000 1.113 105 T CA 0.161 62.231 62.100 -0.050 0.000 1.082 105 T CB -0.202 68.647 68.868 -0.031 0.000 0.939 105 T HN 0.337 nan 8.240 nan 0.000 0.506 106 L N 0.405 121.591 121.223 -0.061 0.000 4.491 106 L HA -0.270 4.070 4.340 0.000 0.000 0.433 106 L C 1.525 178.260 176.870 -0.224 0.000 1.135 106 L CA 0.737 55.504 54.840 -0.122 0.000 0.971 106 L CB -2.207 39.779 42.059 -0.123 0.000 1.949 106 L HN 0.706 nan 8.230 nan 0.000 0.953 107 G N -1.433 107.234 108.800 -0.221 0.000 2.141 107 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 107 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 107 G C 0.451 175.091 174.900 -0.434 0.000 0.982 107 G CA 0.534 45.468 45.100 -0.276 0.000 0.662 107 G HN 0.941 nan 8.290 nan 0.000 0.527 108 V N -2.673 116.957 119.914 -0.473 0.000 3.539 108 V HA 0.618 4.738 4.120 0.000 0.000 0.262 108 V C 1.043 176.992 176.094 -0.242 0.000 1.381 108 V CA 1.327 63.243 62.300 -0.639 0.000 1.060 108 V CB 0.303 31.344 31.823 -1.304 0.000 0.842 108 V HN 1.359 nan 8.190 nan 0.000 0.445 109 S N 1.318 116.930 115.700 -0.146 0.000 2.759 109 S HA 0.687 5.157 4.470 0.000 0.000 0.310 109 S C -0.406 174.156 174.600 -0.063 0.000 1.123 109 S CA 0.044 58.222 58.200 -0.037 0.000 0.959 109 S CB 2.088 65.248 63.200 -0.067 0.000 1.172 109 S HN 0.557 nan 8.310 nan 0.000 0.539 110 D N 0.125 120.498 120.400 -0.045 0.000 2.446 110 D HA 0.344 4.984 4.640 0.000 0.000 0.288 110 D C 1.123 177.423 176.300 -0.001 0.000 1.195 110 D CA -0.260 53.727 54.000 -0.021 0.000 1.095 110 D CB -0.925 39.870 40.800 -0.010 0.000 1.153 110 D HN 0.428 nan 8.370 nan 0.000 0.568 111 T N -1.181 113.399 114.554 0.043 0.000 2.812 111 T HA -0.048 4.302 4.350 0.000 0.000 0.264 111 T C 1.480 176.296 174.700 0.193 0.000 1.042 111 T CA 0.684 62.856 62.100 0.119 0.000 1.140 111 T CB -0.129 68.794 68.868 0.093 0.000 0.870 111 T HN 0.219 nan 8.240 nan 0.000 0.445 112 K N 0.860 121.322 120.400 0.104 0.000 2.515 112 K HA 0.095 4.415 4.320 0.000 0.000 0.196 112 K C 1.455 178.062 176.600 0.011 0.000 1.038 112 K CA 0.508 56.865 56.287 0.118 0.000 0.967 112 K CB -0.550 31.979 32.500 0.049 0.000 0.780 112 K HN 0.535 nan 8.250 nan 0.000 0.483 113 G N 0.783 109.448 108.800 -0.226 0.000 2.204 113 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 113 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 113 G C 0.044 174.800 174.900 -0.240 0.000 1.062 113 G CA 0.319 45.061 45.100 -0.597 0.000 0.798 113 G HN 0.553 nan 8.290 nan 0.000 0.496 114 A N -1.258 121.493 122.820 -0.114 0.000 2.387 114 A HA 1.186 5.506 4.320 0.000 0.000 0.303 114 A C 0.620 178.206 177.584 0.004 0.000 1.145 114 A CA 0.003 52.002 52.037 -0.064 0.000 0.801 114 A CB 1.947 20.911 19.000 -0.060 0.000 1.342 114 A HN 2.231 nan 8.150 nan 0.000 0.440 115 G N -1.263 107.531 108.800 -0.010 0.000 2.315 115 G HA2 0.424 4.384 3.960 0.000 0.000 0.294 115 G HA3 0.424 4.384 3.960 0.000 0.000 0.294 115 G C -1.667 173.263 174.900 0.050 0.000 1.300 115 G CA -0.678 44.474 45.100 0.087 0.000 0.843 115 G HN 1.013 nan 8.290 nan 0.000 0.527 116 H N 0.114 119.205 119.070 0.036 0.000 2.691 116 H HA 0.618 5.174 4.556 0.000 0.000 0.281 116 H C -0.483 174.909 175.328 0.107 0.000 1.121 116 H CA -0.715 55.324 56.048 -0.016 0.000 1.254 116 H CB 0.280 30.045 29.762 0.006 0.000 1.390 116 H HN 0.637 nan 8.280 nan 0.000 0.491 117 F N 1.896 121.871 119.950 0.041 0.000 3.194 117 F HA 0.552 5.079 4.527 0.000 0.000 0.327 117 F C -2.510 173.287 175.800 -0.005 0.000 1.141 117 F CA -0.950 57.036 58.000 -0.024 0.000 0.862 117 F CB 0.793 39.789 39.000 -0.006 0.000 1.447 117 F HN 0.010 nan 8.300 nan 0.000 0.479 118 V N 0.963 121.126 119.914 0.415 0.000 2.697 118 V HA 0.830 4.950 4.120 0.000 0.000 0.300 118 V C -0.332 175.985 176.094 0.371 0.000 1.115 118 V CA 0.157 62.618 62.300 0.269 0.000 0.912 118 V CB 1.235 33.118 31.823 0.100 0.000 1.024 118 V HN 1.491 nan 8.190 nan 0.000 0.431 119 G N 2.844 111.887 108.800 0.405 0.000 2.608 119 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 119 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 119 G C -1.902 173.162 174.900 0.272 0.000 1.425 119 G CA -0.537 44.746 45.100 0.304 0.000 0.787 119 G HN 0.535 nan 8.290 nan 0.000 0.484 120 V N 1.294 121.385 119.914 0.294 0.000 2.328 120 V HA 0.442 4.562 4.120 0.000 0.000 0.278 120 V C 0.062 176.105 176.094 -0.084 0.000 1.021 120 V CA -0.604 61.760 62.300 0.107 0.000 0.838 120 V CB 0.720 32.659 31.823 0.194 0.000 0.999 120 V HN 0.893 nan 8.190 nan 0.000 0.447 121 E N 4.110 124.160 120.200 -0.250 0.000 2.214 121 E HA 0.621 4.971 4.350 0.000 0.000 0.274 121 E C -1.499 174.708 176.600 -0.654 0.000 0.977 121 E CA -0.725 55.518 56.400 -0.263 0.000 0.827 121 E CB 1.616 31.272 29.700 -0.074 0.000 1.130 121 E HN 0.432 nan 8.360 nan 0.000 0.394 122 F N 1.679 121.547 119.950 -0.138 0.000 2.366 122 F HA 0.223 4.750 4.527 0.000 0.000 0.357 122 F C -0.086 175.686 175.800 -0.046 0.000 1.107 122 F CA -0.906 56.946 58.000 -0.246 0.000 1.208 122 F CB 0.931 39.657 39.000 -0.457 0.000 1.464 122 F HN 0.438 nan 8.300 nan 0.000 0.501 123 D N 1.488 121.834 120.400 -0.090 0.000 2.312 123 D HA 0.127 4.767 4.640 0.000 0.000 0.252 123 D C 1.001 177.308 176.300 0.013 0.000 1.150 123 D CA 0.342 54.259 54.000 -0.138 0.000 0.870 123 D CB 1.509 42.002 40.800 -0.512 0.000 1.153 123 D HN 0.569 nan 8.370 nan 0.000 0.457 124 T N 0.639 115.309 114.554 0.193 0.000 3.003 124 T HA 0.075 4.425 4.350 0.000 0.000 0.261 124 T C 0.131 175.022 174.700 0.318 0.000 1.003 124 T CA -0.247 61.994 62.100 0.235 0.000 0.917 124 T CB 0.104 69.081 68.868 0.181 0.000 1.084 124 T HN 0.260 nan 8.240 nan 0.000 0.522 125 Y N 1.866 122.262 120.300 0.159 0.000 2.391 125 Y HA 0.655 5.205 4.550 0.000 0.000 0.341 125 Y C -0.468 175.541 175.900 0.182 0.000 0.965 125 Y CA -2.269 55.919 58.100 0.147 0.000 1.067 125 Y CB 2.352 40.884 38.460 0.120 0.000 1.199 125 Y HN 0.051 nan 8.280 nan 0.000 0.450 126 S N 4.898 120.542 115.700 -0.093 0.000 2.416 126 S HA 0.232 4.702 4.470 0.000 0.000 0.302 126 S C -0.765 173.651 174.600 -0.307 0.000 1.120 126 S CA -0.406 57.726 58.200 -0.114 0.000 1.067 126 S CB -0.920 62.236 63.200 -0.075 0.000 1.057 126 S HN 0.667 nan 8.310 nan 0.000 0.518 127 N N 2.951 121.558 118.700 -0.155 0.000 2.767 127 N HA 0.140 4.880 4.740 0.000 0.000 0.238 127 N C 1.191 176.600 175.510 -0.168 0.000 1.083 127 N CA -0.236 52.694 53.050 -0.199 0.000 0.964 127 N CB 1.103 39.524 38.487 -0.110 0.000 1.252 127 N HN 0.608 nan 8.380 nan 0.000 0.512 128 S N 0.918 116.517 115.700 -0.167 0.000 2.428 128 S HA -0.308 4.162 4.470 0.000 0.000 0.240 128 S C 1.620 176.137 174.600 -0.139 0.000 1.036 128 S CA 1.112 59.240 58.200 -0.120 0.000 1.009 128 S CB -0.228 62.909 63.200 -0.105 0.000 0.803 128 S HN 0.645 nan 8.310 nan 0.000 0.486 129 E N 0.950 120.993 120.200 -0.262 0.000 2.209 129 E HA -0.204 4.146 4.350 0.000 0.000 0.196 129 E C 0.426 176.870 176.600 -0.260 0.000 0.993 129 E CA 1.193 57.387 56.400 -0.343 0.000 0.819 129 E CB -0.623 28.724 29.700 -0.588 0.000 0.745 129 E HN 0.799 nan 8.360 nan 0.000 0.477 130 Y N 1.151 121.454 120.300 0.004 0.000 2.720 130 Y HA 0.297 4.847 4.550 -0.000 0.000 0.268 130 Y C -0.186 175.720 175.900 0.010 0.000 1.142 130 Y CA -1.669 56.441 58.100 0.016 0.000 1.193 130 Y CB -0.544 37.938 38.460 0.037 0.000 1.176 130 Y HN -0.131 nan 8.280 nan 0.000 0.542 131 N N 2.376 121.122 118.700 0.078 0.000 2.652 131 N HA -0.217 4.523 4.740 0.000 0.000 0.281 131 N C -0.876 174.651 175.510 0.028 0.000 1.084 131 N CA 1.068 54.137 53.050 0.032 0.000 0.775 131 N CB -0.343 38.163 38.487 0.032 0.000 0.923 131 N HN 0.439 nan 8.380 nan 0.000 0.558 132 D N 0.366 120.770 120.400 0.007 0.000 2.340 132 D HA 0.439 5.079 4.640 0.000 0.000 0.251 132 D C -1.567 174.657 176.300 -0.127 0.000 1.080 132 D CA -1.091 52.886 54.000 -0.038 0.000 0.971 132 D CB 0.930 41.758 40.800 0.047 0.000 1.137 132 D HN 0.094 nan 8.370 nan 0.000 0.475 133 P HA 0.141 nan 4.420 nan 0.000 0.282 133 P C -1.909 175.328 177.300 -0.105 0.000 1.286 133 P CA -0.603 62.370 63.100 -0.212 0.000 0.777 133 P CB 0.157 31.660 31.700 -0.329 0.000 1.184 134 P HA 0.036 nan 4.420 nan 0.000 0.257 134 P C -0.086 177.248 177.300 0.056 0.000 1.241 134 P CA 0.745 63.847 63.100 0.004 0.000 0.816 134 P CB 0.289 31.991 31.700 0.005 0.000 1.150 135 T N -3.557 111.053 114.554 0.094 0.000 2.838 135 T HA 0.351 4.701 4.350 0.000 0.000 0.292 135 T C -0.540 174.364 174.700 0.339 0.000 1.113 135 T CA -0.759 61.441 62.100 0.167 0.000 1.008 135 T CB 1.141 70.087 68.868 0.130 0.000 1.259 135 T HN -0.290 nan 8.240 nan 0.000 0.520 136 D N 2.083 122.668 120.400 0.310 0.000 2.443 136 D HA 0.266 4.906 4.640 0.000 0.000 0.234 136 D C 0.502 177.144 176.300 0.569 0.000 1.172 136 D CA 0.915 55.146 54.000 0.384 0.000 0.878 136 D CB 0.188 41.089 40.800 0.168 0.000 1.204 136 D HN 0.829 nan 8.370 nan 0.000 0.453 137 H N -2.779 116.579 119.070 0.480 0.000 2.917 137 H HA 0.555 5.111 4.556 0.000 0.000 0.269 137 H C -1.545 173.937 175.328 0.256 0.000 1.488 137 H CA -0.925 55.362 56.048 0.399 0.000 1.173 137 H CB 0.473 30.362 29.762 0.211 0.000 1.868 137 H HN 0.112 nan 8.280 nan 0.000 0.600 138 V N 0.425 120.418 119.914 0.131 0.000 2.488 138 V HA 0.606 4.726 4.120 0.000 0.000 0.293 138 V C 0.223 176.286 176.094 -0.051 0.000 1.027 138 V CA -0.059 62.113 62.300 -0.214 0.000 0.862 138 V CB 1.235 32.853 31.823 -0.341 0.000 1.008 138 V HN 1.093 nan 8.190 nan 0.000 0.428 139 G N 4.505 113.268 108.800 -0.062 0.000 2.498 139 G HA2 0.746 4.706 3.960 0.000 0.000 0.312 139 G HA3 0.746 4.706 3.960 0.000 0.000 0.312 139 G C -1.080 173.818 174.900 -0.003 0.000 1.230 139 G CA -0.698 44.424 45.100 0.037 0.000 0.968 139 G HN 0.416 nan 8.290 nan 0.000 0.481 140 I N 1.735 122.330 120.570 0.043 0.000 2.331 140 I HA 0.286 4.456 4.170 0.000 0.000 0.292 140 I C -0.784 175.391 176.117 0.096 0.000 0.998 140 I CA -0.683 60.662 61.300 0.074 0.000 1.267 140 I CB 1.384 39.431 38.000 0.078 0.000 1.386 140 I HN 0.319 nan 8.210 nan 0.000 0.476 141 D N 6.503 126.993 120.400 0.151 0.000 2.308 141 D HA 0.338 4.978 4.640 0.000 0.000 0.242 141 D C -0.507 175.827 176.300 0.057 0.000 1.059 141 D CA -0.247 53.851 54.000 0.163 0.000 0.830 141 D CB 3.070 44.079 40.800 0.348 0.000 1.161 141 D HN 0.061 nan 8.370 nan 0.000 0.494 142 V N 3.170 123.021 119.914 -0.104 0.000 2.304 142 V HA 0.174 4.294 4.120 0.000 0.000 0.278 142 V C 0.637 176.492 176.094 -0.398 0.000 1.018 142 V CA -0.711 61.458 62.300 -0.218 0.000 0.814 142 V CB 0.274 32.041 31.823 -0.093 0.000 1.021 142 V HN 0.672 nan 8.190 nan 0.000 0.440 143 N N 2.388 120.622 118.700 -0.776 0.000 2.708 143 N HA -0.201 4.539 4.740 0.000 0.000 0.249 143 N C 0.015 175.209 175.510 -0.526 0.000 1.097 143 N CA 1.031 53.657 53.050 -0.707 0.000 0.710 143 N CB -0.306 38.002 38.487 -0.299 0.000 1.032 143 N HN 0.715 nan 8.380 nan 0.000 0.551 144 S N -1.689 113.674 115.700 -0.561 0.000 2.614 144 S HA 0.288 4.758 4.470 0.000 0.000 0.280 144 S C 0.313 174.930 174.600 0.028 0.000 1.111 144 S CA -0.341 57.757 58.200 -0.171 0.000 0.847 144 S CB 0.979 64.104 63.200 -0.126 0.000 1.079 144 S HN 0.348 nan 8.310 nan 0.000 0.452 145 V N -0.115 119.825 119.914 0.043 0.000 3.649 145 V HA 0.406 4.526 4.120 0.000 0.000 0.275 145 V C 0.644 176.782 176.094 0.075 0.000 1.281 145 V CA 0.811 63.158 62.300 0.079 0.000 1.143 145 V CB -0.199 31.605 31.823 -0.032 0.000 0.892 145 V HN 0.763 nan 8.190 nan 0.000 0.441 146 D N 2.479 122.903 120.400 0.041 0.000 2.470 146 D HA 0.178 4.818 4.640 0.000 0.000 0.226 146 D C 0.378 176.710 176.300 0.053 0.000 1.196 146 D CA 0.384 54.428 54.000 0.075 0.000 0.979 146 D CB 0.266 41.103 40.800 0.061 0.000 1.059 146 D HN 0.435 nan 8.370 nan 0.000 0.515 147 S N 1.337 117.083 115.700 0.077 0.000 2.542 147 S HA -0.052 4.418 4.470 0.000 0.000 0.287 147 S C 1.782 176.406 174.600 0.040 0.000 1.315 147 S CA -0.560 57.681 58.200 0.068 0.000 1.037 147 S CB 1.357 64.614 63.200 0.094 0.000 0.822 147 S HN 0.348 nan 8.310 nan 0.000 0.513 148 V N 1.762 121.697 119.914 0.036 0.000 2.878 148 V HA 0.176 4.296 4.120 0.000 0.000 0.250 148 V C 0.811 176.921 176.094 0.027 0.000 1.075 148 V CA 1.240 63.553 62.300 0.023 0.000 1.096 148 V CB -0.443 31.392 31.823 0.020 0.000 0.724 148 V HN 0.745 nan 8.190 nan 0.000 0.467 149 K N 0.212 120.634 120.400 0.037 0.000 2.557 149 K HA 0.503 4.823 4.320 0.000 0.000 0.261 149 K C -1.178 175.452 176.600 0.049 0.000 0.932 149 K CA -0.247 56.061 56.287 0.036 0.000 0.829 149 K CB 2.339 34.859 32.500 0.034 0.000 1.358 149 K HN 0.235 nan 8.250 nan 0.000 0.430 150 T N -0.875 113.707 114.554 0.048 0.000 2.912 150 T HA 0.583 4.933 4.350 0.000 0.000 0.299 150 T C -1.448 173.300 174.700 0.079 0.000 1.052 150 T CA -0.800 61.344 62.100 0.073 0.000 0.996 150 T CB 1.652 70.541 68.868 0.034 0.000 1.070 150 T HN 0.280 nan 8.240 nan 0.000 0.465 151 V N 2.968 122.956 119.914 0.123 0.000 2.656 151 V HA 0.659 4.779 4.120 0.000 0.000 0.307 151 V C -2.808 173.415 176.094 0.216 0.000 1.051 151 V CA -2.635 59.746 62.300 0.134 0.000 0.893 151 V CB 2.116 34.009 31.823 0.116 0.000 0.999 151 V HN 0.848 nan 8.190 nan 0.000 0.426 152 P HA 0.139 nan 4.420 nan 0.000 0.266 152 P C -1.379 176.128 177.300 0.346 0.000 1.215 152 P CA 0.406 63.652 63.100 0.243 0.000 0.763 152 P CB 0.171 31.965 31.700 0.157 0.000 0.806 153 W N 4.427 125.835 121.300 0.179 0.000 2.758 153 W HA 0.565 5.225 4.660 -0.000 0.000 0.355 153 W C -0.857 175.753 176.519 0.151 0.000 1.223 153 W CA -0.802 56.645 57.345 0.170 0.000 1.182 153 W CB 1.099 30.680 29.460 0.202 0.000 1.464 153 W HN 0.183 nan 8.180 nan 0.000 0.630 154 N N 1.722 120.087 118.700 -0.558 0.000 2.607 154 N HA 0.206 4.946 4.740 0.000 0.000 0.271 154 N C -1.736 173.143 175.510 -1.052 0.000 1.142 154 N CA -0.227 52.489 53.050 -0.557 0.000 0.810 154 N CB 1.410 39.751 38.487 -0.244 0.000 1.306 154 N HN 0.299 nan 8.380 nan 0.000 0.536 155 S N 2.259 117.349 115.700 -1.018 0.000 2.548 155 S HA 0.460 4.930 4.470 0.000 0.000 0.277 155 S C -0.421 173.950 174.600 -0.382 0.000 1.315 155 S CA -0.300 57.361 58.200 -0.899 0.000 1.050 155 S CB 0.286 63.163 63.200 -0.538 0.000 0.918 155 S HN 0.290 nan 8.310 nan 0.000 0.497 156 V N 4.617 124.383 119.914 -0.248 0.000 2.448 156 V HA 0.387 4.507 4.120 0.000 0.000 0.295 156 V C 0.386 176.441 176.094 -0.064 0.000 1.025 156 V CA -0.869 61.355 62.300 -0.127 0.000 0.859 156 V CB 1.683 33.446 31.823 -0.099 0.000 0.988 156 V HN 0.929 nan 8.190 nan 0.000 0.431 157 S N 3.833 119.503 115.700 -0.051 0.000 2.555 157 S HA 0.368 4.838 4.470 0.000 0.000 0.293 157 S C 1.160 175.748 174.600 -0.020 0.000 1.248 157 S CA 0.792 58.973 58.200 -0.031 0.000 1.096 157 S CB -0.374 62.808 63.200 -0.029 0.000 0.881 157 S HN 2.042 nan 8.310 nan 0.000 0.498 158 G N 3.395 112.190 108.800 -0.008 0.000 2.272 158 G HA2 -0.047 3.913 3.960 0.000 0.000 0.280 158 G HA3 -0.047 3.913 3.960 0.000 0.000 0.280 158 G C 0.004 174.900 174.900 -0.007 0.000 1.067 158 G CA 0.029 45.127 45.100 -0.003 0.000 0.902 158 G HN 1.347 nan 8.290 nan 0.000 0.500 159 A N -0.172 122.646 122.820 -0.004 0.000 2.287 159 A HA 0.749 5.069 4.320 0.000 0.000 0.317 159 A C 0.289 177.848 177.584 -0.042 0.000 1.220 159 A CA -0.408 51.616 52.037 -0.021 0.000 0.835 159 A CB 1.661 20.645 19.000 -0.026 0.000 1.180 159 A HN 1.141 nan 8.150 nan 0.000 0.500 160 V N 4.379 124.256 119.914 -0.061 0.000 2.415 160 V HA 0.200 4.320 4.120 0.000 0.000 0.267 160 V C 0.246 176.234 176.094 -0.177 0.000 1.042 160 V CA 0.165 62.401 62.300 -0.108 0.000 1.000 160 V CB 0.429 32.211 31.823 -0.069 0.000 1.015 160 V HN 0.611 nan 8.190 nan 0.000 0.478 161 V N 5.648 125.335 119.914 -0.378 0.000 2.850 161 V HA 0.549 4.669 4.120 0.000 0.000 0.315 161 V C -0.036 175.773 176.094 -0.475 0.000 1.064 161 V CA -1.128 60.913 62.300 -0.431 0.000 0.979 161 V CB 2.117 33.578 31.823 -0.603 0.000 1.039 161 V HN 0.760 nan 8.190 nan 0.000 0.452 162 K N 1.513 121.743 120.400 -0.285 0.000 2.426 162 K HA 0.737 5.057 4.320 0.000 0.000 0.254 162 K C -1.663 174.811 176.600 -0.209 0.000 0.936 162 K CA -0.577 55.580 56.287 -0.217 0.000 0.801 162 K CB 2.327 34.752 32.500 -0.126 0.000 1.139 162 K HN 0.424 nan 8.250 nan 0.000 0.424 163 V N 2.216 121.931 119.914 -0.331 0.000 2.495 163 V HA 0.393 4.513 4.120 0.000 0.000 0.298 163 V C -0.456 175.333 176.094 -0.508 0.000 1.031 163 V CA -0.658 61.388 62.300 -0.423 0.000 0.871 163 V CB 1.949 33.400 31.823 -0.620 0.000 0.988 163 V HN 0.762 nan 8.190 nan 0.000 0.432 164 T N 4.230 118.623 114.554 -0.269 0.000 2.809 164 T HA 0.653 5.003 4.350 0.000 0.000 0.284 164 T C -0.582 174.049 174.700 -0.115 0.000 0.992 164 T CA -0.393 61.593 62.100 -0.189 0.000 0.957 164 T CB 1.573 70.376 68.868 -0.108 0.000 0.942 164 T HN 0.376 nan 8.240 nan 0.000 0.439 165 V N 4.779 124.650 119.914 -0.071 0.000 2.656 165 V HA 0.603 4.723 4.120 0.000 0.000 0.307 165 V C -0.519 175.612 176.094 0.061 0.000 1.051 165 V CA -0.867 61.461 62.300 0.048 0.000 0.893 165 V CB 1.877 33.807 31.823 0.179 0.000 0.999 165 V HN 0.812 nan 8.190 nan 0.000 0.426 166 I N 4.370 124.943 120.570 0.005 0.000 2.447 166 I HA 0.394 4.564 4.170 0.000 0.000 0.287 166 I C -1.514 174.510 176.117 -0.155 0.000 1.023 166 I CA -0.656 60.594 61.300 -0.083 0.000 1.083 166 I CB 1.907 39.858 38.000 -0.083 0.000 1.245 166 I HN 0.649 nan 8.210 nan 0.000 0.434 167 Y N 5.644 125.637 120.300 -0.512 0.000 2.342 167 Y HA 0.341 4.891 4.550 0.000 0.000 0.338 167 Y C -0.423 175.273 175.900 -0.340 0.000 0.965 167 Y CA -0.674 57.098 58.100 -0.548 0.000 1.159 167 Y CB 1.148 38.915 38.460 -1.156 0.000 1.157 167 Y HN 0.523 nan 8.280 nan 0.000 0.486 168 D N 3.832 123.864 120.400 -0.612 0.000 2.493 168 D HA 0.128 4.768 4.640 0.000 0.000 0.235 168 D C 1.036 177.067 176.300 -0.449 0.000 1.117 168 D CA 0.303 54.067 54.000 -0.393 0.000 0.930 168 D CB 0.696 41.340 40.800 -0.260 0.000 1.010 168 D HN 0.631 nan 8.370 nan 0.000 0.514 169 S N 2.373 117.910 115.700 -0.271 0.000 2.426 169 S HA -0.411 4.059 4.470 0.000 0.000 0.253 169 S C 2.058 176.594 174.600 -0.107 0.000 1.104 169 S CA 2.076 60.228 58.200 -0.079 0.000 1.158 169 S CB -1.264 61.988 63.200 0.088 0.000 1.043 169 S HN 0.562 nan 8.310 nan 0.000 0.443 170 S N 2.395 118.040 115.700 -0.091 0.000 2.378 170 S HA -0.244 4.226 4.470 0.000 0.000 0.229 170 S C 2.104 176.648 174.600 -0.094 0.000 1.052 170 S CA 2.251 60.408 58.200 -0.071 0.000 1.084 170 S CB -2.000 61.162 63.200 -0.064 0.000 0.950 170 S HN 1.080 nan 8.310 nan 0.000 0.440 171 T N -2.028 112.437 114.554 -0.148 0.000 3.060 171 T HA 0.334 4.684 4.350 0.000 0.000 0.249 171 T C 0.338 174.924 174.700 -0.190 0.000 1.079 171 T CA 0.044 62.059 62.100 -0.141 0.000 1.013 171 T CB -0.645 68.143 68.868 -0.133 0.000 0.975 171 T HN 0.505 nan 8.240 nan 0.000 0.518 172 K N 1.582 121.793 120.400 -0.315 0.000 3.419 172 K HA -0.119 4.201 4.320 0.000 0.000 0.272 172 K C -0.813 175.556 176.600 -0.385 0.000 0.973 172 K CA 0.459 56.502 56.287 -0.406 0.000 0.749 172 K CB -2.104 30.350 32.500 -0.076 0.000 1.403 172 K HN 0.463 nan 8.250 nan 0.000 0.456 173 T N 0.988 115.210 114.554 -0.554 0.000 2.856 173 T HA 0.457 4.807 4.350 0.000 0.000 0.283 173 T C -0.462 174.071 174.700 -0.280 0.000 1.008 173 T CA -0.773 61.151 62.100 -0.293 0.000 0.997 173 T CB 1.491 70.237 68.868 -0.205 0.000 0.992 173 T HN 0.211 nan 8.240 nan 0.000 0.454 174 L N 3.541 124.758 121.223 -0.009 0.000 2.599 174 L HA 0.430 4.770 4.340 0.000 0.000 0.241 174 L C -0.001 176.916 176.870 0.078 0.000 1.207 174 L CA -0.206 54.718 54.840 0.140 0.000 0.987 174 L CB -0.224 42.008 42.059 0.288 0.000 1.318 174 L HN 0.542 nan 8.230 nan 0.000 0.458 175 S N 1.243 116.948 115.700 0.008 0.000 2.515 175 S HA 0.358 4.828 4.470 0.000 0.000 0.285 175 S C -0.033 174.588 174.600 0.035 0.000 1.265 175 S CA -0.265 57.939 58.200 0.007 0.000 1.079 175 S CB 0.522 63.705 63.200 -0.029 0.000 0.877 175 S HN 0.279 nan 8.310 nan 0.000 0.493 176 V N 2.589 122.526 119.914 0.039 0.000 2.448 176 V HA 0.764 4.884 4.120 0.000 0.000 0.295 176 V C -0.035 176.076 176.094 0.028 0.000 1.025 176 V CA -0.790 61.536 62.300 0.044 0.000 0.859 176 V CB 1.426 33.281 31.823 0.053 0.000 0.988 176 V HN 0.911 nan 8.190 nan 0.000 0.431 177 A N 4.782 127.612 122.820 0.017 0.000 2.466 177 A HA 0.761 5.081 4.320 0.000 0.000 0.291 177 A C -0.705 176.891 177.584 0.020 0.000 1.234 177 A CA -0.426 51.622 52.037 0.018 0.000 0.752 177 A CB 1.065 20.064 19.000 -0.000 0.000 1.153 177 A HN 0.610 nan 8.150 nan 0.000 0.458 178 V N 1.589 121.542 119.914 0.065 0.000 2.732 178 V HA 0.483 4.603 4.120 0.000 0.000 0.297 178 V C 0.528 176.677 176.094 0.091 0.000 1.060 178 V CA 0.058 62.414 62.300 0.093 0.000 1.038 178 V CB 1.690 33.603 31.823 0.150 0.000 1.003 178 V HN 0.799 nan 8.190 nan 0.000 0.481 179 T N 4.034 118.625 114.554 0.062 0.000 3.241 179 T HA 0.277 4.627 4.350 0.000 0.000 0.387 179 T C 0.043 174.780 174.700 0.061 0.000 1.451 179 T CA -0.500 61.630 62.100 0.051 0.000 1.363 179 T CB -0.205 68.662 68.868 -0.003 0.000 1.074 179 T HN 0.701 nan 8.240 nan 0.000 0.598 180 N N 1.780 120.566 118.700 0.143 0.000 2.207 180 N HA -0.008 4.732 4.740 0.000 0.000 0.220 180 N C 1.240 176.772 175.510 0.037 0.000 1.303 180 N CA 0.086 53.210 53.050 0.124 0.000 0.875 180 N CB 0.408 38.981 38.487 0.143 0.000 1.094 180 N HN 0.436 nan 8.380 nan 0.000 0.435 181 D N 0.200 120.606 120.400 0.010 0.000 2.240 181 D HA -0.256 4.384 4.640 0.000 0.000 0.204 181 D C 1.335 177.634 176.300 -0.003 0.000 1.018 181 D CA 2.317 56.311 54.000 -0.010 0.000 0.887 181 D CB -0.514 40.274 40.800 -0.019 0.000 1.087 181 D HN 0.775 nan 8.370 nan 0.000 0.464 182 N N -1.336 117.364 118.700 -0.001 0.000 2.096 182 N HA -0.238 4.502 4.740 0.000 0.000 0.198 182 N C 1.532 177.046 175.510 0.006 0.000 1.017 182 N CA 1.890 54.942 53.050 0.002 0.000 0.889 182 N CB -0.547 37.943 38.487 0.004 0.000 1.081 182 N HN 0.445 nan 8.380 nan 0.000 0.549 183 G N -0.839 107.970 108.800 0.016 0.000 4.187 183 G HA2 -0.026 3.934 3.960 0.000 0.000 0.174 183 G HA3 -0.026 3.934 3.960 0.000 0.000 0.174 183 G C -0.850 174.068 174.900 0.030 0.000 0.947 183 G CA 0.026 45.137 45.100 0.017 0.000 0.940 183 G HN 0.334 nan 8.290 nan 0.000 0.410 184 D N 1.241 121.663 120.400 0.038 0.000 2.429 184 D HA 0.335 4.975 4.640 0.000 0.000 0.233 184 D C 0.708 177.051 176.300 0.073 0.000 1.202 184 D CA 0.787 54.818 54.000 0.053 0.000 0.879 184 D CB 1.187 42.022 40.800 0.059 0.000 1.212 184 D HN 0.714 nan 8.370 nan 0.000 0.465 185 I N -3.086 117.532 120.570 0.079 0.000 2.730 185 I HA 0.513 4.683 4.170 0.000 0.000 0.298 185 I C -0.882 175.306 176.117 0.119 0.000 1.089 185 I CA -0.621 60.735 61.300 0.094 0.000 1.041 185 I CB 2.548 40.583 38.000 0.058 0.000 1.235 185 I HN 0.001 nan 8.210 nan 0.000 0.423 186 T N 3.491 118.136 114.554 0.151 0.000 2.829 186 T HA 0.671 5.021 4.350 0.000 0.000 0.280 186 T C -0.241 174.519 174.700 0.101 0.000 0.999 186 T CA -0.496 61.700 62.100 0.159 0.000 0.983 186 T CB 1.635 70.659 68.868 0.260 0.000 0.968 186 T HN 0.882 nan 8.240 nan 0.000 0.446 187 T N 0.455 115.056 114.554 0.079 0.000 2.906 187 T HA 0.836 5.186 4.350 0.000 0.000 0.295 187 T C -0.875 173.851 174.700 0.044 0.000 1.061 187 T CA -0.853 61.277 62.100 0.050 0.000 1.000 187 T CB 1.578 70.468 68.868 0.037 0.000 1.103 187 T HN 0.665 nan 8.240 nan 0.000 0.486 188 I N 0.813 121.402 120.570 0.031 0.000 2.787 188 I HA 0.699 4.869 4.170 0.000 0.000 0.294 188 I C -1.534 174.599 176.117 0.026 0.000 1.365 188 I CA -0.816 60.501 61.300 0.028 0.000 1.029 188 I CB 1.727 39.740 38.000 0.021 0.000 1.313 188 I HN 1.212 nan 8.210 nan 0.000 0.431 189 A N 5.096 127.930 122.820 0.024 0.000 2.527 189 A HA 0.940 5.260 4.320 0.000 0.000 0.293 189 A C -1.324 176.274 177.584 0.025 0.000 1.117 189 A CA -0.406 51.644 52.037 0.022 0.000 0.723 189 A CB 2.196 21.198 19.000 0.004 0.000 1.313 189 A HN 0.633 nan 8.150 nan 0.000 0.411 190 Q N -0.976 118.840 119.800 0.027 0.000 2.756 190 Q HA 0.542 4.882 4.340 0.000 0.000 0.295 190 Q C -2.273 173.741 176.000 0.023 0.000 0.903 190 Q CA -0.415 55.406 55.803 0.029 0.000 0.768 190 Q CB 1.973 30.741 28.738 0.050 0.000 1.472 190 Q HN 0.913 nan 8.270 nan 0.000 0.416 191 V N 1.922 121.848 119.914 0.020 0.000 2.334 191 V HA 0.702 4.822 4.120 0.000 0.000 0.281 191 V C -0.623 175.500 176.094 0.049 0.000 1.016 191 V CA -0.636 61.672 62.300 0.012 0.000 0.832 191 V CB 1.079 32.896 31.823 -0.010 0.000 0.999 191 V HN 0.544 nan 8.190 nan 0.000 0.439 192 V N 2.787 122.768 119.914 0.111 0.000 2.680 192 V HA 0.468 4.588 4.120 0.000 0.000 0.309 192 V C 0.578 176.774 176.094 0.169 0.000 1.052 192 V CA -0.431 61.953 62.300 0.140 0.000 0.908 192 V CB 2.296 34.241 31.823 0.203 0.000 1.001 192 V HN 0.785 nan 8.190 nan 0.000 0.431 193 D N 1.623 122.071 120.400 0.080 0.000 2.349 193 D HA 0.152 4.792 4.640 0.000 0.000 0.214 193 D C 1.663 177.960 176.300 -0.005 0.000 1.063 193 D CA 0.343 54.370 54.000 0.045 0.000 0.847 193 D CB 0.378 41.158 40.800 -0.033 0.000 0.933 193 D HN 0.613 nan 8.370 nan 0.000 0.513 194 L N 0.142 121.359 121.223 -0.010 0.000 3.566 194 L HA -0.519 3.821 4.340 0.000 0.000 0.053 194 L C 2.263 178.967 176.870 -0.277 0.000 4.298 194 L CA 2.422 57.201 54.840 -0.102 0.000 0.730 194 L CB -1.488 40.511 42.059 -0.100 0.000 3.468 194 L HN 0.116 nan 8.230 nan 0.000 0.746 195 K N 0.002 120.098 120.400 -0.507 0.000 2.044 195 K HA -0.336 3.984 4.320 0.000 0.000 0.224 195 K C 1.862 178.034 176.600 -0.714 0.000 1.056 195 K CA 2.691 58.282 56.287 -1.161 0.000 0.962 195 K CB -0.301 31.601 32.500 -0.996 0.000 0.730 195 K HN 0.522 nan 8.250 nan 0.000 0.453 196 A N 0.989 123.575 122.820 -0.389 0.000 1.917 196 A HA -0.172 4.148 4.320 0.000 0.000 0.219 196 A C 1.631 179.127 177.584 -0.146 0.000 1.182 196 A CA 2.011 53.915 52.037 -0.223 0.000 0.633 196 A CB -0.287 18.635 19.000 -0.130 0.000 0.819 196 A HN 0.339 nan 8.150 nan 0.000 0.448 197 K N -1.188 119.139 120.400 -0.121 0.000 2.397 197 K HA 0.534 4.854 4.320 0.000 0.000 0.202 197 K C -0.477 176.120 176.600 -0.005 0.000 1.022 197 K CA 0.153 56.416 56.287 -0.040 0.000 1.141 197 K CB 0.107 32.584 32.500 -0.037 0.000 0.857 197 K HN 0.468 nan 8.250 nan 0.000 0.514 198 L N 0.803 121.996 121.223 -0.049 0.000 2.671 198 L HA 0.350 4.690 4.340 0.000 0.000 0.259 198 L C -2.705 174.304 176.870 0.232 0.000 1.021 198 L CA -2.009 52.837 54.840 0.010 0.000 0.871 198 L CB 3.176 45.207 42.059 -0.047 0.000 1.472 198 L HN -0.162 nan 8.230 nan 0.000 0.410 199 P HA 0.171 nan 4.420 nan 0.000 0.277 199 P C -0.232 177.351 177.300 0.471 0.000 1.240 199 P CA -0.260 63.062 63.100 0.370 0.000 0.798 199 P CB 1.036 32.814 31.700 0.129 0.000 0.979 200 E N 1.205 121.441 120.200 0.061 0.000 2.136 200 E HA -0.204 4.146 4.350 0.000 0.000 0.202 200 E C 0.186 176.690 176.600 -0.160 0.000 1.019 200 E CA 1.481 57.514 56.400 -0.611 0.000 0.819 200 E CB -0.146 29.056 29.700 -0.830 0.000 0.739 200 E HN 0.436 nan 8.360 nan 0.000 0.458 201 R N 0.002 120.453 120.500 -0.082 0.000 2.437 201 R HA 0.376 4.716 4.340 0.000 0.000 0.310 201 R C -0.521 175.741 176.300 -0.064 0.000 0.955 201 R CA -0.453 55.614 56.100 -0.056 0.000 0.851 201 R CB 2.052 32.309 30.300 -0.072 0.000 1.161 201 R HN -0.028 nan 8.270 nan 0.000 0.446 202 V N -1.574 118.279 119.914 -0.102 0.000 3.069 202 V HA 0.672 4.792 4.120 0.000 0.000 0.312 202 V C -1.113 174.831 176.094 -0.249 0.000 1.369 202 V CA -1.094 61.088 62.300 -0.196 0.000 1.047 202 V CB 2.292 33.935 31.823 -0.299 0.000 1.098 202 V HN 0.575 nan 8.190 nan 0.000 0.473 203 K N 0.033 120.218 120.400 -0.359 0.000 2.422 203 K HA 0.690 5.010 4.320 0.000 0.000 0.251 203 K C -2.034 174.203 176.600 -0.606 0.000 0.933 203 K CA -0.260 55.831 56.287 -0.328 0.000 0.798 203 K CB 2.507 34.886 32.500 -0.200 0.000 1.238 203 K HN 0.558 nan 8.250 nan 0.000 0.428 204 F N 0.499 120.234 119.950 -0.358 0.000 2.443 204 F HA 0.653 5.180 4.527 -0.000 0.000 0.335 204 F C 0.894 176.331 175.800 -0.605 0.000 1.104 204 F CA -0.042 57.602 58.000 -0.593 0.000 1.013 204 F CB 2.163 40.886 39.000 -0.461 0.000 1.136 204 F HN 0.672 nan 8.300 nan 0.000 0.470 205 G N 1.625 109.736 108.800 -1.148 0.000 2.554 205 G HA2 0.583 4.543 3.960 0.000 0.000 0.306 205 G HA3 0.583 4.543 3.960 0.000 0.000 0.306 205 G C -2.033 172.012 174.900 -1.425 0.000 1.320 205 G CA -0.750 43.652 45.100 -1.163 0.000 0.800 205 G HN 0.291 nan 8.290 nan 0.000 0.481 206 F N -0.239 119.489 119.950 -0.371 0.000 2.594 206 F HA 0.896 5.423 4.527 -0.000 0.000 0.335 206 F C 0.663 176.501 175.800 0.063 0.000 1.058 206 F CA -0.792 57.115 58.000 -0.155 0.000 0.981 206 F CB 2.416 41.218 39.000 -0.331 0.000 1.289 206 F HN 0.607 nan 8.300 nan 0.000 0.490 207 S N 0.080 115.889 115.700 0.181 0.000 2.567 207 S HA 0.869 5.339 4.470 0.000 0.000 0.270 207 S C -1.930 172.619 174.600 -0.086 0.000 1.152 207 S CA -0.281 57.920 58.200 0.002 0.000 0.835 207 S CB 1.476 64.584 63.200 -0.153 0.000 1.115 207 S HN 1.276 nan 8.310 nan 0.000 0.459 208 A N 1.802 124.508 122.820 -0.191 0.000 2.540 208 A HA 0.817 5.137 4.320 0.000 0.000 0.297 208 A C -0.558 176.834 177.584 -0.319 0.000 1.056 208 A CA -0.237 51.589 52.037 -0.351 0.000 0.700 208 A CB 1.386 19.971 19.000 -0.692 0.000 1.280 208 A HN 1.626 nan 8.150 nan 0.000 0.398 209 S N 0.313 115.862 115.700 -0.251 0.000 2.638 209 S HA 0.936 5.406 4.470 0.000 0.000 0.302 209 S C -0.122 174.433 174.600 -0.076 0.000 1.096 209 S CA -0.345 57.775 58.200 -0.135 0.000 0.953 209 S CB 2.008 65.172 63.200 -0.059 0.000 1.107 209 S HN 2.159 nan 8.310 nan 0.000 0.503 210 G N 1.111 109.898 108.800 -0.022 0.000 2.575 210 G HA2 0.499 4.459 3.960 0.000 0.000 0.279 210 G HA3 0.499 4.459 3.960 0.000 0.000 0.279 210 G C -0.102 174.821 174.900 0.039 0.000 1.460 210 G CA -0.231 44.886 45.100 0.027 0.000 1.214 210 G HN 1.064 nan 8.290 nan 0.000 0.582 211 S N 2.418 118.160 115.700 0.071 0.000 2.817 211 S HA 0.082 4.552 4.470 0.000 0.000 0.252 211 S C 1.661 176.306 174.600 0.076 0.000 1.397 211 S CA 0.131 58.382 58.200 0.084 0.000 0.986 211 S CB 0.265 63.539 63.200 0.123 0.000 0.947 211 S HN 0.644 nan 8.310 nan 0.000 0.554 212 L N -0.195 121.079 121.223 0.085 0.000 2.071 212 L HA 0.216 4.556 4.340 0.000 0.000 0.201 212 L C 2.428 179.373 176.870 0.125 0.000 1.076 212 L CA 1.571 56.464 54.840 0.089 0.000 0.755 212 L CB -1.141 40.960 42.059 0.070 0.000 0.915 212 L HN 0.872 nan 8.230 nan 0.000 0.445 213 G N -1.108 107.753 108.800 0.101 0.000 2.683 213 G HA2 0.094 4.054 3.960 0.000 0.000 0.213 213 G HA3 0.094 4.054 3.960 0.000 0.000 0.213 213 G C 0.632 175.610 174.900 0.130 0.000 1.142 213 G CA 0.453 45.606 45.100 0.088 0.000 0.793 213 G HN 0.463 nan 8.290 nan 0.000 0.534 214 G N 0.182 109.027 108.800 0.076 0.000 2.502 214 G HA2 0.646 4.606 3.960 0.000 0.000 0.311 214 G HA3 0.646 4.606 3.960 0.000 0.000 0.311 214 G C -0.626 174.295 174.900 0.034 0.000 1.270 214 G CA -0.719 44.383 45.100 0.003 0.000 0.948 214 G HN 0.254 nan 8.290 nan 0.000 0.487 215 R N 0.947 121.469 120.500 0.037 0.000 2.808 215 R HA 0.717 5.057 4.340 0.000 0.000 0.272 215 R C -0.458 175.807 176.300 -0.058 0.000 0.995 215 R CA -0.894 55.172 56.100 -0.056 0.000 0.917 215 R CB 2.384 32.517 30.300 -0.278 0.000 1.217 215 R HN 0.779 nan 8.270 nan 0.000 0.471 216 Q N 0.247 120.029 119.800 -0.029 0.000 2.832 216 Q HA 0.475 4.815 4.340 0.000 0.000 0.322 216 Q C -1.317 174.615 176.000 -0.114 0.000 0.842 216 Q CA -0.944 54.795 55.803 -0.107 0.000 0.780 216 Q CB 1.179 29.806 28.738 -0.185 0.000 1.411 216 Q HN 0.425 nan 8.270 nan 0.000 0.490 217 I N 1.388 121.848 120.570 -0.184 0.000 2.359 217 I HA 0.333 4.503 4.170 0.000 0.000 0.294 217 I C -1.138 174.848 176.117 -0.219 0.000 0.987 217 I CA -0.790 60.455 61.300 -0.092 0.000 1.225 217 I CB 1.012 38.987 38.000 -0.041 0.000 1.366 217 I HN 0.573 nan 8.210 nan 0.000 0.466 218 H N 6.586 125.655 119.070 -0.003 0.000 2.736 218 H HA 0.446 5.002 4.556 -0.000 0.000 0.271 218 H C -0.766 174.559 175.328 -0.005 0.000 1.184 218 H CA -0.416 55.631 56.048 -0.002 0.000 1.378 218 H CB 0.540 30.283 29.762 -0.032 0.000 1.428 218 H HN 0.323 nan 8.280 nan 0.000 0.500 219 L N 3.446 124.736 121.223 0.112 0.000 2.307 219 L HA 0.348 4.688 4.340 0.000 0.000 0.282 219 L C -0.306 176.602 176.870 0.063 0.000 1.051 219 L CA -0.775 54.112 54.840 0.078 0.000 0.804 219 L CB 1.147 43.250 42.059 0.074 0.000 1.197 219 L HN 0.501 nan 8.230 nan 0.000 0.431 220 I N 3.915 124.475 120.570 -0.017 0.000 2.328 220 I HA 0.272 4.442 4.170 0.000 0.000 0.287 220 I C 0.915 177.087 176.117 0.093 0.000 1.012 220 I CA -0.059 61.173 61.300 -0.114 0.000 1.195 220 I CB 1.355 39.085 38.000 -0.449 0.000 1.350 220 I HN 0.692 nan 8.210 nan 0.000 0.464 221 R N 3.071 123.647 120.500 0.126 0.000 2.156 221 R HA 0.121 4.461 4.340 0.000 0.000 0.207 221 R C 0.355 176.777 176.300 0.204 0.000 1.040 221 R CA 0.452 56.653 56.100 0.170 0.000 1.013 221 R CB 0.323 30.678 30.300 0.091 0.000 0.931 221 R HN 0.752 nan 8.270 nan 0.000 0.465 222 S N -1.572 114.276 115.700 0.246 0.000 2.588 222 S HA 0.516 4.986 4.470 0.000 0.000 0.269 222 S C -2.097 172.815 174.600 0.520 0.000 1.157 222 S CA -0.991 57.373 58.200 0.273 0.000 0.824 222 S CB 2.098 65.392 63.200 0.157 0.000 1.126 222 S HN 0.263 nan 8.310 nan 0.000 0.464 223 W N 1.904 123.391 121.300 0.312 0.000 4.020 223 W HA 0.618 5.278 4.660 -0.000 0.000 0.293 223 W C -1.522 175.129 176.519 0.220 0.000 1.236 223 W CA -0.144 57.453 57.345 0.421 0.000 1.265 223 W CB 1.304 31.179 29.460 0.692 0.000 1.248 223 W HN 1.306 nan 8.180 nan 0.000 0.501 224 S N 4.764 120.502 115.700 0.064 0.000 2.548 224 S HA 0.909 5.379 4.470 0.000 0.000 0.286 224 S C -1.567 172.685 174.600 -0.581 0.000 1.098 224 S CA -0.609 57.300 58.200 -0.485 0.000 0.930 224 S CB 2.653 65.701 63.200 -0.252 0.000 1.070 224 S HN 0.845 nan 8.310 nan 0.000 0.480 225 F N 0.672 119.860 119.950 -1.269 0.000 2.635 225 F HA 0.638 5.165 4.527 0.000 0.000 0.314 225 F C -1.613 173.729 175.800 -0.762 0.000 1.119 225 F CA -0.092 57.354 58.000 -0.924 0.000 1.000 225 F CB 1.861 40.199 39.000 -1.103 0.000 1.278 225 F HN 0.714 nan 8.300 nan 0.000 0.446 226 T N 3.835 117.819 114.554 -0.949 0.000 2.965 226 T HA 0.499 4.849 4.350 0.000 0.000 0.306 226 T C -1.037 173.262 174.700 -0.668 0.000 0.991 226 T CA -0.714 61.031 62.100 -0.592 0.000 1.001 226 T CB 1.152 69.818 68.868 -0.336 0.000 0.984 226 T HN 0.713 nan 8.240 nan 0.000 0.446 227 S N 2.350 117.794 115.700 -0.426 0.000 2.549 227 S HA 0.884 5.354 4.470 0.000 0.000 0.297 227 S C -0.506 174.115 174.600 0.036 0.000 1.115 227 S CA -0.635 57.483 58.200 -0.136 0.000 1.059 227 S CB 1.636 64.945 63.200 0.182 0.000 1.046 227 S HN 0.522 nan 8.310 nan 0.000 0.506 228 T N 2.792 117.394 114.554 0.080 0.000 3.032 228 T HA 0.518 4.868 4.350 0.000 0.000 0.312 228 T C -1.633 173.137 174.700 0.115 0.000 1.078 228 T CA -0.537 61.611 62.100 0.080 0.000 1.028 228 T CB 1.327 70.215 68.868 0.033 0.000 1.091 228 T HN 0.742 nan 8.240 nan 0.000 0.457 229 L N 4.746 126.036 121.223 0.112 0.000 2.388 229 L HA 0.604 4.944 4.340 0.000 0.000 0.267 229 L C -0.916 176.006 176.870 0.087 0.000 0.995 229 L CA -0.995 53.918 54.840 0.121 0.000 0.864 229 L CB 0.135 42.281 42.059 0.146 0.000 1.216 229 L HN 0.611 nan 8.230 nan 0.000 0.430 230 I N 3.192 123.807 120.570 0.074 0.000 2.741 230 I HA 0.487 4.657 4.170 0.000 0.000 0.288 230 I C 0.571 176.723 176.117 0.058 0.000 1.192 230 I CA 0.547 61.880 61.300 0.055 0.000 1.426 230 I CB -0.193 37.834 38.000 0.044 0.000 1.367 230 I HN 0.768 nan 8.210 nan 0.000 0.563 231 T N 1.485 116.067 114.554 0.046 0.000 3.291 231 T HA 0.745 5.095 4.350 0.000 0.000 0.344 231 T C -0.508 174.210 174.700 0.030 0.000 1.293 231 T CA -0.382 61.743 62.100 0.042 0.000 1.108 231 T CB 1.441 70.335 68.868 0.044 0.000 1.231 231 T HN 1.092 nan 8.240 nan 0.000 0.474 232 T N 0.000 114.570 114.554 0.026 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.112 62.100 0.020 0.000 1.349 232 T CB 0.000 68.879 68.868 0.018 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658