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 1f9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 nan 29.700 nan 0.000 0.812 2 T N 1.309 115.872 114.554 0.014 0.000 2.945 2 T HA 0.675 5.024 4.350 -0.000 0.000 0.286 2 T C -0.674 174.045 174.700 0.033 0.000 1.025 2 T CA -0.288 61.816 62.100 0.008 0.000 1.039 2 T CB 1.248 70.108 68.868 -0.013 0.000 1.068 2 T HN 0.452 nan 8.240 nan 0.000 0.497 3 Q N 0.990 120.813 119.800 0.038 0.000 2.285 3 Q HA 0.625 4.965 4.340 -0.000 0.000 0.269 3 Q C -1.529 174.488 176.000 0.029 0.000 1.030 3 Q CA -0.767 55.086 55.803 0.084 0.000 0.788 3 Q CB 2.280 31.118 28.738 0.166 0.000 1.266 3 Q HN 0.560 nan 8.270 nan 0.000 0.438 4 S N 2.443 118.133 115.700 -0.017 0.000 2.689 4 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 4 S C -1.164 173.321 174.600 -0.192 0.000 1.176 4 S CA -0.768 57.334 58.200 -0.162 0.000 1.014 4 S CB 0.436 63.536 63.200 -0.167 0.000 1.071 4 S HN 0.545 nan 8.310 nan 0.000 0.478 5 F N 1.189 120.943 119.950 -0.327 0.000 2.483 5 F HA 0.924 5.451 4.527 -0.001 0.000 0.329 5 F C -0.321 175.120 175.800 -0.599 0.000 1.064 5 F CA -1.229 56.444 58.000 -0.544 0.000 0.986 5 F CB 0.893 39.328 39.000 -0.942 0.000 1.218 5 F HN 0.482 nan 8.300 nan 0.000 0.484 6 N N 0.959 119.430 118.700 -0.381 0.000 2.369 6 N HA 0.500 5.240 4.740 -0.000 0.000 0.287 6 N C -2.319 172.893 175.510 -0.498 0.000 1.067 6 N CA -0.569 52.279 53.050 -0.337 0.000 0.888 6 N CB 1.199 39.569 38.487 -0.195 0.000 1.616 6 N HN 0.536 nan 8.380 nan 0.000 0.482 7 F N 1.577 121.512 119.950 -0.025 0.000 2.564 7 F HA 0.340 4.867 4.527 -0.001 0.000 0.361 7 F C 1.363 177.047 175.800 -0.193 0.000 1.161 7 F CA -0.646 57.227 58.000 -0.211 0.000 1.198 7 F CB 0.857 39.544 39.000 -0.523 0.000 1.424 7 F HN 0.749 nan 8.300 nan 0.000 0.517 8 D N -0.296 120.132 120.400 0.046 0.000 2.351 8 D HA 0.196 4.835 4.640 -0.000 0.000 0.216 8 D C 0.837 177.158 176.300 0.036 0.000 0.968 8 D CA 2.031 56.059 54.000 0.047 0.000 0.899 8 D CB -0.774 40.048 40.800 0.036 0.000 0.907 8 D HN 0.784 nan 8.370 nan 0.000 0.514 9 H N -3.420 115.626 119.070 -0.039 0.000 2.876 9 H HA 0.659 5.215 4.556 -0.000 0.000 0.284 9 H C -1.788 173.401 175.328 -0.231 0.000 1.445 9 H CA -0.830 55.201 56.048 -0.028 0.000 1.141 9 H CB 0.772 30.574 29.762 0.066 0.000 1.816 9 H HN 0.178 nan 8.280 nan 0.000 0.511 10 F N 0.049 120.048 119.950 0.081 0.000 2.508 10 F HA 0.677 5.204 4.527 -0.001 0.000 0.325 10 F C 0.445 176.252 175.800 0.011 0.000 1.090 10 F CA 0.226 58.226 58.000 0.000 0.000 0.945 10 F CB 2.293 41.258 39.000 -0.059 0.000 1.156 10 F HN 1.103 nan 8.300 nan 0.000 0.463 11 E N 1.922 122.227 120.200 0.174 0.000 2.275 11 E HA 0.384 4.733 4.350 -0.000 0.000 0.270 11 E C -0.609 176.041 176.600 0.083 0.000 0.882 11 E CA -0.905 55.562 56.400 0.113 0.000 0.758 11 E CB 1.339 nan 29.700 nan 0.000 1.195 11 E HN 0.732 nan 8.360 nan 0.000 0.419 12 E N 0.281 120.515 120.200 0.058 0.000 2.478 12 E HA 0.202 4.552 4.350 -0.000 0.000 0.262 12 E C 1.686 178.303 176.600 0.028 0.000 1.243 12 E CA 1.791 58.210 56.400 0.032 0.000 1.039 12 E CB 0.238 29.950 29.700 0.019 0.000 0.983 12 E HN 1.192 nan 8.360 nan 0.000 0.479 13 N N -0.659 118.049 118.700 0.014 0.000 1.978 13 N HA -0.362 4.378 4.740 -0.000 0.000 0.217 13 N C 0.956 176.475 175.510 0.016 0.000 0.677 13 N CA 2.150 55.207 53.050 0.011 0.000 4.021 13 N CB -2.204 nan 38.487 nan 0.000 0.740 13 N HN 1.063 nan 8.380 nan 0.000 0.276 14 S N 0.940 116.661 115.700 0.036 0.000 3.602 14 S HA 0.403 4.873 4.470 -0.000 0.000 0.408 14 S C 1.494 176.117 174.600 0.038 0.000 0.779 14 S CA 2.026 60.260 58.200 0.056 0.000 1.992 14 S CB -1.791 nan 63.200 nan 0.000 1.120 14 S HN 2.240 nan 8.310 nan 0.000 0.624 15 K N 2.002 122.412 120.400 0.017 0.000 2.732 15 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 15 K C 1.127 177.707 176.600 -0.033 0.000 0.992 15 K CA 1.551 57.830 56.287 -0.014 0.000 1.035 15 K CB -0.766 31.720 32.500 -0.023 0.000 0.843 15 K HN 0.933 nan 8.250 nan 0.000 0.488 16 E N -1.292 118.918 120.200 0.016 0.000 2.244 16 E HA 0.186 4.535 4.350 -0.000 0.000 0.196 16 E C 0.799 177.396 176.600 -0.005 0.000 0.939 16 E CA 0.546 56.952 56.400 0.011 0.000 0.884 16 E CB 0.271 30.122 29.700 0.252 0.000 0.850 16 E HN 0.497 nan 8.360 nan 0.000 0.481 17 L N 2.127 123.365 121.223 0.026 0.000 2.264 17 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 17 L C -0.065 176.786 176.870 -0.031 0.000 1.044 17 L CA -0.602 54.232 54.840 -0.010 0.000 0.807 17 L CB 0.553 42.564 42.059 -0.080 0.000 1.192 17 L HN 0.008 nan 8.230 nan 0.000 0.425 18 N N 4.066 122.748 118.700 -0.030 0.000 2.527 18 N HA 0.494 5.234 4.740 -0.000 0.000 0.236 18 N C -0.818 174.676 175.510 -0.027 0.000 0.999 18 N CA -0.214 52.814 53.050 -0.036 0.000 0.935 18 N CB 0.905 39.365 38.487 -0.045 0.000 1.132 18 N HN 0.710 nan 8.380 nan 0.000 0.511 19 L N 2.414 123.614 121.223 -0.039 0.000 2.350 19 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 19 L C 0.429 177.275 176.870 -0.040 0.000 1.099 19 L CA -0.452 54.359 54.840 -0.047 0.000 0.808 19 L CB 0.962 42.984 42.059 -0.062 0.000 1.149 19 L HN 0.284 nan 8.230 nan 0.000 0.442 20 Q N 3.240 123.016 119.800 -0.040 0.000 2.347 20 Q HA 0.550 4.890 4.340 -0.000 0.000 0.271 20 Q C -0.572 175.399 176.000 -0.049 0.000 1.064 20 Q CA -0.879 54.900 55.803 -0.039 0.000 0.800 20 Q CB 3.027 31.747 28.738 -0.029 0.000 1.304 20 Q HN 0.548 nan 8.270 nan 0.000 0.438 21 R N 0.341 120.811 120.500 -0.050 0.000 3.974 21 R HA -0.252 4.088 4.340 -0.000 0.000 0.376 21 R C 0.866 177.132 176.300 -0.057 0.000 0.241 21 R CA 1.120 57.186 56.100 -0.055 0.000 1.218 21 R CB -1.181 29.084 30.300 -0.059 0.000 1.032 21 R HN 0.671 nan 8.270 nan 0.000 0.547 22 Q N 0.656 120.421 119.800 -0.058 0.000 2.439 22 Q HA 0.103 4.443 4.340 -0.000 0.000 0.211 22 Q C 0.567 176.533 176.000 -0.057 0.000 0.978 22 Q CA 1.267 57.036 55.803 -0.056 0.000 0.897 22 Q CB -0.136 28.572 28.738 -0.050 0.000 0.956 22 Q HN 0.459 nan 8.270 nan 0.000 0.483 23 A N 1.839 124.620 122.820 -0.064 0.000 2.488 23 A HA 0.345 4.665 4.320 -0.000 0.000 0.249 23 A C 0.375 177.908 177.584 -0.084 0.000 1.083 23 A CA 0.314 52.301 52.037 -0.083 0.000 0.768 23 A CB 0.165 19.110 19.000 -0.092 0.000 1.017 23 A HN 0.290 nan 8.150 nan 0.000 0.496 24 S N 1.499 117.141 115.700 -0.097 0.000 2.588 24 S HA 0.661 5.131 4.470 -0.000 0.000 0.269 24 S C -0.914 173.623 174.600 -0.104 0.000 1.157 24 S CA -0.751 57.398 58.200 -0.086 0.000 0.824 24 S CB 0.702 63.867 63.200 -0.059 0.000 1.126 24 S HN 0.611 nan 8.310 nan 0.000 0.464 25 I N 1.913 122.436 120.570 -0.077 0.000 2.307 25 I HA 0.526 4.696 4.170 -0.000 0.000 0.289 25 I C 0.911 177.014 176.117 -0.023 0.000 1.021 25 I CA -0.629 60.632 61.300 -0.064 0.000 1.224 25 I CB 1.007 38.992 38.000 -0.025 0.000 1.376 25 I HN 0.998 nan 8.210 nan 0.000 0.470 26 K N 3.257 123.646 120.400 -0.019 0.000 2.234 26 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 26 K C 1.180 177.795 176.600 0.025 0.000 1.011 26 K CA 0.482 56.770 56.287 0.002 0.000 0.889 26 K CB -0.163 32.340 32.500 0.005 0.000 1.011 26 K HN 0.827 nan 8.250 nan 0.000 0.505 27 S N -0.555 115.160 115.700 0.025 0.000 2.561 27 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 27 S C 1.982 176.609 174.600 0.045 0.000 0.977 27 S CA 1.443 59.663 58.200 0.033 0.000 0.926 27 S CB -0.833 62.382 63.200 0.025 0.000 0.769 27 S HN 1.068 nan 8.310 nan 0.000 0.533 28 N N 0.608 119.338 118.700 0.051 0.000 2.463 28 N HA 0.370 5.110 4.740 -0.000 0.000 0.181 28 N C 1.558 177.123 175.510 0.091 0.000 1.078 28 N CA 0.840 53.928 53.050 0.064 0.000 0.902 28 N CB -0.575 37.948 38.487 0.060 0.000 0.970 28 N HN 1.354 nan 8.380 nan 0.000 0.451 29 G N -1.412 107.452 108.800 0.107 0.000 2.141 29 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.231 29 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.231 29 G C -0.016 175.035 174.900 0.251 0.000 0.984 29 G CA 0.274 45.471 45.100 0.162 0.000 0.660 29 G HN 0.822 nan 8.290 nan 0.000 0.525 30 V N 1.024 121.038 119.914 0.168 0.000 2.532 30 V HA 0.686 4.805 4.120 -0.000 0.000 0.295 30 V C 0.408 176.482 176.094 -0.032 0.000 1.041 30 V CA -0.787 61.596 62.300 0.139 0.000 0.926 30 V CB 1.738 33.614 31.823 0.088 0.000 0.992 30 V HN 0.466 nan 8.190 nan 0.000 0.457 31 L N 4.651 125.715 121.223 -0.266 0.000 2.255 31 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 31 L C 0.082 176.791 176.870 -0.269 0.000 1.046 31 L CA 0.304 54.836 54.840 -0.514 0.000 0.816 31 L CB 0.760 42.069 42.059 -1.251 0.000 1.197 31 L HN 0.778 nan 8.230 nan 0.000 0.427 32 E N 4.586 124.683 120.200 -0.172 0.000 2.046 32 E HA 0.164 4.514 4.350 -0.000 0.000 0.279 32 E C 0.433 176.976 176.600 -0.094 0.000 0.989 32 E CA -0.239 56.104 56.400 -0.095 0.000 0.798 32 E CB 0.760 30.424 29.700 -0.059 0.000 1.086 32 E HN 0.873 nan 8.360 nan 0.000 0.399 33 L N 3.055 124.236 121.223 -0.070 0.000 2.109 33 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 33 L C 1.357 178.219 176.870 -0.013 0.000 1.086 33 L CA 0.994 55.797 54.840 -0.062 0.000 0.760 33 L CB -0.223 41.793 42.059 -0.073 0.000 0.910 33 L HN 0.546 nan 8.230 nan 0.000 0.437 34 T N -2.974 111.608 114.554 0.048 0.000 2.916 34 T HA 0.478 4.828 4.350 -0.000 0.000 0.292 34 T C -0.596 174.115 174.700 0.019 0.000 1.064 34 T CA -0.977 61.160 62.100 0.063 0.000 1.011 34 T CB 2.530 71.523 68.868 0.208 0.000 1.152 34 T HN -0.092 nan 8.240 nan 0.000 0.510 35 K N 0.676 121.078 120.400 0.004 0.000 2.259 35 K HA 0.534 4.853 4.320 -0.000 0.000 0.252 35 K C -0.247 176.352 176.600 -0.002 0.000 0.936 35 K CA -0.917 55.362 56.287 -0.013 0.000 0.810 35 K CB 2.169 34.651 32.500 -0.030 0.000 1.143 35 K HN 0.283 nan 8.250 nan 0.000 0.427 36 L N 1.155 122.378 121.223 -0.001 0.000 2.513 36 L HA 0.079 4.419 4.340 -0.000 0.000 0.222 36 L C 0.184 177.076 176.870 0.037 0.000 1.096 36 L CA 1.084 55.938 54.840 0.024 0.000 0.857 36 L CB 0.529 42.594 42.059 0.010 0.000 1.026 36 L HN 0.876 nan 8.230 nan 0.000 0.469 37 T N -2.957 111.602 114.554 0.009 0.000 2.889 37 T HA 0.481 4.831 4.350 -0.000 0.000 0.315 37 T C -0.763 173.923 174.700 -0.024 0.000 1.291 37 T CA -0.854 61.248 62.100 0.003 0.000 1.028 37 T CB 2.350 71.227 68.868 0.015 0.000 1.235 37 T HN -0.013 nan 8.240 nan 0.000 0.491 38 K N 1.013 121.389 120.400 -0.039 0.000 2.695 38 K HA 0.531 4.851 4.320 -0.000 0.000 0.255 38 K C 0.440 177.010 176.600 -0.050 0.000 1.016 38 K CA 0.506 56.762 56.287 -0.052 0.000 0.928 38 K CB 0.062 32.515 32.500 -0.079 0.000 1.235 38 K HN 1.425 nan 8.250 nan 0.000 0.467 39 N N 2.003 120.681 118.700 -0.036 0.000 3.002 39 N HA -0.158 4.582 4.740 -0.000 0.000 0.229 39 N C 0.900 176.397 175.510 -0.022 0.000 0.927 39 N CA 1.516 54.547 53.050 -0.032 0.000 0.980 39 N CB -2.105 nan 38.487 nan 0.000 1.077 39 N HN 1.385 nan 8.380 nan 0.000 0.572 40 G N -3.730 105.061 108.800 -0.015 0.000 2.278 40 G HA2 0.438 4.398 3.960 -0.000 0.000 0.210 40 G HA3 0.438 4.398 3.960 -0.000 0.000 0.210 40 G C 0.962 175.865 174.900 0.004 0.000 1.000 40 G CA 1.437 46.534 45.100 -0.004 0.000 0.635 40 G HN 2.248 nan 8.290 nan 0.000 0.495 41 V N 0.508 120.421 119.914 -0.001 0.000 2.769 41 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 41 V C -2.142 173.966 176.094 0.024 0.000 1.058 41 V CA -2.197 60.113 62.300 0.015 0.000 0.952 41 V CB 1.354 33.181 31.823 0.007 0.000 1.019 41 V HN 0.016 nan 8.190 nan 0.000 0.445 42 P HA 0.435 nan 4.420 nan 0.000 0.268 42 P C -0.681 176.674 177.300 0.092 0.000 1.208 42 P CA 0.307 63.482 63.100 0.124 0.000 0.777 42 P CB 0.943 32.764 31.700 0.201 0.000 0.875 43 V N -1.261 118.709 119.914 0.094 0.000 3.130 43 V HA 0.948 5.068 4.120 -0.000 0.000 0.310 43 V C -1.544 174.627 176.094 0.129 0.000 1.158 43 V CA -0.951 61.289 62.300 -0.101 0.000 1.029 43 V CB 2.011 33.730 31.823 -0.175 0.000 1.057 43 V HN 0.870 nan 8.190 nan 0.000 0.436 44 W N -0.184 121.097 121.300 -0.033 0.000 2.989 44 W HA 0.784 5.444 4.660 -0.000 0.000 0.344 44 W C -0.188 176.283 176.519 -0.080 0.000 1.233 44 W CA -0.779 56.544 57.345 -0.038 0.000 1.187 44 W CB 1.244 30.684 29.460 -0.032 0.000 1.443 44 W HN 0.893 nan 8.180 nan 0.000 0.573 45 K N 0.438 120.892 120.400 0.090 0.000 3.291 45 K HA -0.194 4.126 4.320 -0.000 0.000 0.290 45 K C -0.053 176.476 176.600 -0.119 0.000 1.235 45 K CA 0.966 57.201 56.287 -0.086 0.000 0.848 45 K CB -1.183 31.161 32.500 -0.260 0.000 1.295 45 K HN 0.668 nan 8.250 nan 0.000 0.497 46 S N -0.027 115.642 115.700 -0.052 0.000 2.580 46 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 46 S C -0.288 174.299 174.600 -0.023 0.000 1.329 46 S CA 0.289 58.459 58.200 -0.051 0.000 1.036 46 S CB 1.275 64.464 63.200 -0.019 0.000 0.919 46 S HN 0.274 nan 8.310 nan 0.000 0.515 47 T N 2.481 117.010 114.554 -0.042 0.000 2.952 47 T HA 0.691 5.041 4.350 -0.000 0.000 0.305 47 T C -0.414 174.254 174.700 -0.053 0.000 1.064 47 T CA -0.537 61.537 62.100 -0.044 0.000 1.008 47 T CB 1.608 70.444 68.868 -0.053 0.000 1.078 47 T HN 0.865 nan 8.240 nan 0.000 0.459 48 G N 2.057 110.822 108.800 -0.059 0.000 2.746 48 G HA2 0.737 4.697 3.960 -0.000 0.000 0.297 48 G HA3 0.737 4.697 3.960 -0.000 0.000 0.297 48 G C -1.659 173.201 174.900 -0.066 0.000 1.426 48 G CA -0.894 44.169 45.100 -0.062 0.000 0.989 48 G HN 0.641 nan 8.290 nan 0.000 0.520 49 R N -0.118 120.353 120.500 -0.048 0.000 2.698 49 R HA 0.784 5.123 4.340 -0.000 0.000 0.275 49 R C -0.959 175.337 176.300 -0.006 0.000 1.001 49 R CA -0.945 55.158 56.100 0.004 0.000 0.896 49 R CB 2.690 33.016 30.300 0.042 0.000 1.218 49 R HN 0.775 nan 8.270 nan 0.000 0.462 50 A N 2.834 125.650 122.820 -0.006 0.000 2.410 50 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 50 A C -1.284 176.319 177.584 0.031 0.000 1.200 50 A CA -0.609 51.410 52.037 -0.029 0.000 0.751 50 A CB 0.527 19.456 19.000 -0.118 0.000 1.161 50 A HN 0.390 nan 8.150 nan 0.000 0.459 51 L N 1.757 123.017 121.223 0.062 0.000 2.331 51 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 51 L C -0.096 176.840 176.870 0.110 0.000 1.022 51 L CA -0.576 54.310 54.840 0.078 0.000 0.812 51 L CB 0.848 42.940 42.059 0.056 0.000 1.257 51 L HN 0.647 nan 8.230 nan 0.000 0.435 52 Y N 1.541 121.828 120.300 -0.023 0.000 2.377 52 Y HA 0.334 4.884 4.550 -0.000 0.000 0.330 52 Y C 1.236 177.077 175.900 -0.099 0.000 1.108 52 Y CA 0.024 58.026 58.100 -0.164 0.000 1.308 52 Y CB 1.236 39.443 38.460 -0.423 0.000 1.216 52 Y HN 0.802 nan 8.280 nan 0.000 0.518 53 A N 4.606 127.064 122.820 -0.604 0.000 1.884 53 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 53 A C 0.957 178.280 177.584 -0.436 0.000 1.197 53 A CA 1.641 53.398 52.037 -0.468 0.000 0.637 53 A CB -0.623 18.117 19.000 -0.432 0.000 0.827 53 A HN 0.758 nan 8.150 nan 0.000 0.450 54 E N 0.257 120.042 120.200 -0.691 0.000 2.354 54 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 54 E C -2.499 174.119 176.600 0.031 0.000 1.036 54 E CA -2.082 54.174 56.400 -0.241 0.000 0.876 54 E CB 0.187 29.837 29.700 -0.082 0.000 1.009 54 E HN 0.226 nan 8.360 nan 0.000 0.416 55 P HA 0.191 nan 4.420 nan 0.000 0.282 55 P C -0.397 177.124 177.300 0.368 0.000 1.249 55 P CA -0.353 62.855 63.100 0.180 0.000 0.806 55 P CB 0.750 32.519 31.700 0.116 0.000 0.984 56 I N 0.357 121.084 120.570 0.263 0.000 2.437 56 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 56 I C 0.946 177.060 176.117 -0.004 0.000 0.984 56 I CA -1.164 60.246 61.300 0.183 0.000 1.214 56 I CB 0.314 38.353 38.000 0.065 0.000 1.365 56 I HN 0.368 nan 8.210 nan 0.000 0.469 57 K N 3.189 123.402 120.400 -0.313 0.000 2.250 57 K HA 0.459 4.779 4.320 -0.000 0.000 0.285 57 K C 0.736 177.087 176.600 -0.415 0.000 1.097 57 K CA -0.227 55.532 56.287 -0.881 0.000 0.913 57 K CB 0.085 31.877 32.500 -1.180 0.000 1.179 57 K HN 0.642 nan 8.250 nan 0.000 0.462 58 I N 1.335 121.696 120.570 -0.349 0.000 2.233 58 I HA 0.108 4.277 4.170 -0.000 0.000 0.243 58 I C 0.994 177.192 176.117 0.135 0.000 1.093 58 I CA 0.662 61.935 61.300 -0.045 0.000 1.380 58 I CB -0.894 37.129 38.000 0.037 0.000 1.067 58 I HN 0.980 nan 8.210 nan 0.000 0.413 59 W N -1.186 120.015 121.300 -0.164 0.000 3.213 59 W HA 0.621 5.281 4.660 -0.000 0.000 0.318 59 W C -2.074 174.365 176.519 -0.133 0.000 1.248 59 W CA -1.336 55.953 57.345 -0.094 0.000 1.187 59 W CB 0.918 30.372 29.460 -0.010 0.000 1.403 59 W HN -0.075 nan 8.180 nan 0.000 0.556 60 D N 1.018 121.476 120.400 0.097 0.000 2.256 60 D HA 0.466 5.106 4.640 -0.000 0.000 0.240 60 D C 1.352 177.750 176.300 0.163 0.000 1.062 60 D CA 0.402 54.382 54.000 -0.032 0.000 0.832 60 D CB 2.207 42.992 40.800 -0.025 0.000 1.135 60 D HN 0.543 nan 8.370 nan 0.000 0.484 61 S N 2.395 118.128 115.700 0.055 0.000 2.368 61 S HA -0.158 4.311 4.470 -0.000 0.000 0.225 61 S C 1.810 176.502 174.600 0.154 0.000 1.030 61 S CA 2.406 60.732 58.200 0.209 0.000 0.999 61 S CB -1.095 nan 63.200 nan 0.000 0.844 61 S HN 0.718 nan 8.310 nan 0.000 0.459 62 T N 0.197 114.803 114.554 0.087 0.000 2.516 62 T HA 0.077 4.427 4.350 -0.000 0.000 0.261 62 T C 2.048 176.794 174.700 0.076 0.000 1.130 62 T CA 3.436 65.579 62.100 0.071 0.000 1.193 62 T CB -1.647 nan 68.868 nan 0.000 0.864 62 T HN 0.635 nan 8.240 nan 0.000 0.410 63 T N -0.090 114.508 114.554 0.073 0.000 3.219 63 T HA 0.477 4.827 4.350 -0.000 0.000 0.249 63 T C 1.930 176.681 174.700 0.084 0.000 1.099 63 T CA 0.771 62.910 62.100 0.066 0.000 0.988 63 T CB -0.769 nan 68.868 nan 0.000 0.999 63 T HN 1.509 nan 8.240 nan 0.000 0.550 64 G N 0.041 108.918 108.800 0.129 0.000 2.309 64 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.286 64 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.286 64 G C 0.335 175.309 174.900 0.123 0.000 1.002 64 G CA 0.984 46.171 45.100 0.146 0.000 0.786 64 G HN 1.206 nan 8.290 nan 0.000 0.511 65 N N -1.753 117.024 118.700 0.128 0.000 2.434 65 N HA 0.803 5.543 4.740 -0.000 0.000 0.266 65 N C -0.041 175.567 175.510 0.162 0.000 1.223 65 N CA 0.371 53.483 53.050 0.102 0.000 0.972 65 N CB 1.533 40.060 38.487 0.067 0.000 1.207 65 N HN 0.736 nan 8.380 nan 0.000 0.525 66 V N -0.626 119.368 119.914 0.134 0.000 2.914 66 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 66 V C 0.361 176.554 176.094 0.166 0.000 1.084 66 V CA -1.034 61.385 62.300 0.198 0.000 0.963 66 V CB 1.577 33.514 31.823 0.189 0.000 1.025 66 V HN 1.177 nan 8.190 nan 0.000 0.432 67 A N 1.768 124.721 122.820 0.222 0.000 2.327 67 A HA 0.822 5.142 4.320 -0.000 0.000 0.283 67 A C 0.393 178.155 177.584 0.297 0.000 1.127 67 A CA 0.261 52.419 52.037 0.201 0.000 0.810 67 A CB 0.476 19.582 19.000 0.177 0.000 1.066 67 A HN 1.327 nan 8.150 nan 0.000 0.492 68 S N 1.440 117.230 115.700 0.150 0.000 2.438 68 S HA 0.681 5.150 4.470 -0.000 0.000 0.316 68 S C -0.238 174.409 174.600 0.078 0.000 1.084 68 S CA -0.608 57.616 58.200 0.039 0.000 1.107 68 S CB -0.075 63.051 63.200 -0.124 0.000 0.981 68 S HN 1.226 nan 8.310 nan 0.000 0.466 69 F N 0.167 120.128 119.950 0.018 0.000 2.618 69 F HA 0.906 5.433 4.527 -0.001 0.000 0.332 69 F C -0.301 175.381 175.800 -0.198 0.000 1.061 69 F CA -1.358 56.533 58.000 -0.181 0.000 0.974 69 F CB 1.395 40.258 39.000 -0.228 0.000 1.310 69 F HN 0.470 nan 8.300 nan 0.000 0.491 70 E N 0.565 120.640 120.200 -0.209 0.000 2.291 70 E HA 0.384 4.734 4.350 -0.000 0.000 0.276 70 E C -1.880 174.600 176.600 -0.199 0.000 0.896 70 E CA -0.579 55.708 56.400 -0.188 0.000 0.774 70 E CB 2.195 31.781 29.700 -0.190 0.000 1.227 70 E HN 0.912 nan 8.360 nan 0.000 0.413 71 T N 3.299 117.857 114.554 0.005 0.000 2.876 71 T HA 0.642 4.992 4.350 -0.000 0.000 0.289 71 T C -1.170 173.630 174.700 0.168 0.000 1.014 71 T CA -0.528 61.676 62.100 0.173 0.000 0.986 71 T CB 0.938 70.105 68.868 0.499 0.000 1.021 71 T HN 0.461 nan 8.240 nan 0.000 0.458 72 R N 2.450 123.118 120.500 0.280 0.000 2.673 72 R HA 0.756 5.096 4.340 -0.000 0.000 0.281 72 R C -1.437 175.129 176.300 0.443 0.000 0.991 72 R CA -0.749 55.445 56.100 0.158 0.000 0.896 72 R CB 1.754 32.089 30.300 0.057 0.000 1.201 72 R HN 0.657 nan 8.270 nan 0.000 0.457 73 F N -2.031 118.048 119.950 0.215 0.000 2.719 73 F HA 0.571 5.098 4.527 -0.001 0.000 0.309 73 F C -1.325 174.509 175.800 0.057 0.000 1.138 73 F CA -0.968 57.172 58.000 0.234 0.000 0.943 73 F CB 1.639 40.781 39.000 0.236 0.000 1.304 73 F HN 0.201 nan 8.300 nan 0.000 0.445 74 S N 2.249 118.141 115.700 0.319 0.000 2.449 74 S HA 0.760 5.230 4.470 -0.000 0.000 0.310 74 S C -1.143 173.600 174.600 0.239 0.000 1.096 74 S CA -0.567 57.691 58.200 0.095 0.000 1.095 74 S CB 0.844 64.091 63.200 0.079 0.000 1.007 74 S HN 0.664 nan 8.310 nan 0.000 0.474 75 F N 1.282 121.304 119.950 0.119 0.000 2.579 75 F HA 0.841 5.367 4.527 -0.001 0.000 0.324 75 F C -0.602 175.253 175.800 0.092 0.000 1.058 75 F CA -1.657 56.406 58.000 0.104 0.000 0.944 75 F CB 1.039 40.083 39.000 0.073 0.000 1.245 75 F HN 0.426 nan 8.300 nan 0.000 0.477 76 N N 2.560 121.547 118.700 0.477 0.000 2.540 76 N HA 0.448 5.188 4.740 -0.000 0.000 0.275 76 N C -1.960 173.728 175.510 0.295 0.000 1.053 76 N CA -0.346 52.914 53.050 0.350 0.000 0.876 76 N CB 0.866 39.471 38.487 0.196 0.000 1.284 76 N HN 0.741 nan 8.380 nan 0.000 0.518 77 I N 2.268 123.044 120.570 0.344 0.000 2.359 77 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 77 I C -0.137 176.045 176.117 0.108 0.000 0.987 77 I CA -0.428 60.976 61.300 0.174 0.000 1.225 77 I CB 1.793 39.917 38.000 0.207 0.000 1.366 77 I HN 0.388 nan 8.210 nan 0.000 0.466 78 T N 5.612 120.167 114.554 0.003 0.000 2.848 78 T HA 0.353 4.702 4.350 -0.000 0.000 0.285 78 T C -0.616 174.042 174.700 -0.068 0.000 0.995 78 T CA -0.663 61.425 62.100 -0.019 0.000 0.970 78 T CB 1.496 70.345 68.868 -0.032 0.000 0.976 78 T HN 0.465 nan 8.240 nan 0.000 0.441 79 Q N 3.232 122.998 119.800 -0.057 0.000 2.462 79 Q HA 0.244 4.584 4.340 -0.000 0.000 0.247 79 Q C -1.836 174.073 176.000 -0.152 0.000 1.044 79 Q CA -2.025 53.734 55.803 -0.074 0.000 0.803 79 Q CB 1.554 30.284 28.738 -0.013 0.000 1.190 79 Q HN 0.363 nan 8.270 nan 0.000 0.507 80 P HA -0.217 nan 4.420 nan 0.000 0.215 80 P C -0.697 176.240 177.300 -0.605 0.000 1.163 80 P CA 1.718 64.432 63.100 -0.643 0.000 0.894 80 P CB 0.161 31.157 31.700 -1.174 0.000 0.791 81 Y N -4.290 116.014 120.300 0.007 0.000 2.693 81 Y HA 0.729 5.279 4.550 -0.001 0.000 0.331 81 Y C 1.298 177.202 175.900 0.008 0.000 1.092 81 Y CA -1.026 57.077 58.100 0.006 0.000 1.131 81 Y CB 0.061 38.523 38.460 0.003 0.000 1.318 81 Y HN -0.297 nan 8.280 nan 0.000 0.510 82 A N 0.023 122.960 122.820 0.196 0.000 1.941 82 A HA 0.349 4.669 4.320 -0.000 0.000 0.214 82 A C 0.469 178.106 177.584 0.087 0.000 1.368 82 A CA 0.927 53.026 52.037 0.103 0.000 0.651 82 A CB -1.147 17.891 19.000 0.064 0.000 1.064 82 A HN 0.882 nan 8.150 nan 0.000 0.492 83 Y N 0.122 120.454 120.300 0.055 0.000 2.308 83 Y HA 0.524 5.074 4.550 -0.000 0.000 0.329 83 Y C -1.197 174.690 175.900 -0.022 0.000 1.111 83 Y CA -1.998 56.110 58.100 0.014 0.000 1.179 83 Y CB -0.648 37.804 38.460 -0.014 0.000 1.201 83 Y HN 0.310 nan 8.280 nan 0.000 0.483 84 P HA -0.015 nan 4.420 nan 0.000 0.202 84 P C -0.512 176.823 177.300 0.059 0.000 1.149 84 P CA 2.011 65.109 63.100 -0.003 0.000 0.931 84 P CB 0.331 32.015 31.700 -0.027 0.000 0.762 85 E N -2.280 117.986 120.200 0.111 0.000 3.843 85 E HA 0.074 4.424 4.350 -0.000 0.000 0.391 85 E C -2.780 173.953 176.600 0.222 0.000 1.038 85 E CA -0.954 55.536 56.400 0.150 0.000 0.745 85 E CB 0.498 30.294 29.700 0.160 0.000 1.301 85 E HN -0.013 nan 8.360 nan 0.000 0.504 86 P HA 0.173 nan 4.420 nan 0.000 0.267 86 P C -0.879 176.581 177.300 0.267 0.000 1.195 86 P CA 0.201 63.411 63.100 0.184 0.000 0.773 86 P CB 0.992 32.768 31.700 0.127 0.000 0.837 87 A N 1.428 124.365 122.820 0.196 0.000 2.601 87 A HA 0.415 4.735 4.320 -0.000 0.000 0.291 87 A C -0.008 177.688 177.584 0.185 0.000 1.075 87 A CA -0.503 51.641 52.037 0.179 0.000 0.671 87 A CB 0.899 19.829 19.000 -0.116 0.000 1.277 87 A HN 0.481 nan 8.150 nan 0.000 0.417 88 D N -0.470 120.042 120.400 0.187 0.000 2.455 88 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 88 D C 0.789 177.181 176.300 0.153 0.000 1.070 88 D CA 1.573 55.665 54.000 0.153 0.000 0.881 88 D CB 1.485 42.344 40.800 0.098 0.000 1.087 88 D HN 1.280 nan 8.370 nan 0.000 0.498 89 G N 0.642 109.491 108.800 0.082 0.000 2.362 89 G HA2 0.272 4.231 3.960 -0.000 0.000 0.288 89 G HA3 0.272 4.231 3.960 -0.000 0.000 0.288 89 G C -2.344 172.419 174.900 -0.228 0.000 1.305 89 G CA -0.737 44.375 45.100 0.020 0.000 0.910 89 G HN 0.090 nan 8.290 nan 0.000 0.518 90 L N -0.410 120.755 121.223 -0.096 0.000 2.371 90 L HA 1.056 5.396 4.340 -0.000 0.000 0.262 90 L C 0.281 177.224 176.870 0.121 0.000 1.006 90 L CA 0.790 55.543 54.840 -0.145 0.000 0.818 90 L CB 1.890 43.754 42.059 -0.325 0.000 1.354 90 L HN 2.017 nan 8.230 nan 0.000 0.415 91 T N 1.272 115.898 114.554 0.120 0.000 2.932 91 T HA 0.543 4.893 4.350 -0.000 0.000 0.318 91 T C -1.432 173.448 174.700 0.300 0.000 1.265 91 T CA -0.333 61.943 62.100 0.295 0.000 1.036 91 T CB 0.643 69.660 68.868 0.248 0.000 1.209 91 T HN 0.624 nan 8.240 nan 0.000 0.484 92 F N 4.764 124.874 119.950 0.266 0.000 2.427 92 F HA 0.805 5.331 4.527 -0.001 0.000 0.346 92 F C -0.900 175.062 175.800 0.270 0.000 1.120 92 F CA -1.471 56.624 58.000 0.158 0.000 1.033 92 F CB 0.610 39.807 39.000 0.328 0.000 1.126 92 F HN 0.663 nan 8.300 nan 0.000 0.462 93 F N 4.160 123.736 119.950 -0.622 0.000 2.650 93 F HA 0.850 5.377 4.527 -0.001 0.000 0.320 93 F C -1.713 173.825 175.800 -0.436 0.000 1.091 93 F CA -1.674 56.095 58.000 -0.385 0.000 0.962 93 F CB 1.707 40.568 39.000 -0.232 0.000 1.363 93 F HN 0.328 nan 8.300 nan 0.000 0.482 94 M N 2.877 122.543 119.600 0.110 0.000 2.386 94 M HA 0.699 5.179 4.480 -0.000 0.000 0.293 94 M C -1.547 174.926 176.300 0.288 0.000 1.120 94 M CA -0.938 54.390 55.300 0.046 0.000 0.909 94 M CB 2.627 35.275 32.600 0.081 0.000 1.661 94 M HN 0.741 nan 8.290 nan 0.000 0.452 95 V N 0.436 120.423 119.914 0.122 0.000 3.120 95 V HA 0.702 4.822 4.120 -0.000 0.000 0.303 95 V C -3.141 172.975 176.094 0.037 0.000 1.238 95 V CA -2.339 60.075 62.300 0.190 0.000 1.008 95 V CB 1.810 33.757 31.823 0.207 0.000 1.064 95 V HN 0.562 nan 8.190 nan 0.000 0.434 96 P HA 0.286 nan 4.420 nan 0.000 0.267 96 P C -2.706 174.624 177.300 0.049 0.000 1.200 96 P CA -0.576 62.561 63.100 0.062 0.000 0.772 96 P CB -0.226 31.563 31.700 0.148 0.000 0.855 97 P HA 0.058 nan 4.420 nan 0.000 0.268 97 P C 0.435 177.740 177.300 0.008 0.000 1.205 97 P CA 1.321 64.427 63.100 0.010 0.000 0.771 97 P CB -0.389 31.302 31.700 -0.016 0.000 0.858 98 N N -0.692 118.008 118.700 0.000 0.000 2.738 98 N HA -0.115 4.625 4.740 -0.000 0.000 0.249 98 N C 0.187 175.703 175.510 0.009 0.000 1.047 98 N CA 0.902 53.950 53.050 -0.003 0.000 0.707 98 N CB -2.418 36.060 38.487 -0.015 0.000 0.937 98 N HN 0.818 nan 8.380 nan 0.000 0.545 99 S N 0.646 116.357 115.700 0.020 0.000 2.472 99 S HA 0.838 5.308 4.470 -0.000 0.000 0.303 99 S C -0.993 173.606 174.600 -0.001 0.000 1.099 99 S CA -0.892 57.322 58.200 0.024 0.000 1.077 99 S CB 0.664 63.896 63.200 0.054 0.000 1.031 99 S HN 0.727 nan 8.310 nan 0.000 0.487 100 P HA 0.309 nan 4.420 nan 0.000 0.264 100 P C -0.039 177.224 177.300 -0.061 0.000 1.173 100 P CA 0.120 63.203 63.100 -0.029 0.000 0.761 100 P CB -0.097 31.591 31.700 -0.019 0.000 0.794 101 Q N 2.404 122.163 119.800 -0.069 0.000 2.364 101 Q HA 0.442 4.781 4.340 -0.000 0.000 0.267 101 Q C 0.953 176.883 176.000 -0.116 0.000 0.999 101 Q CA 0.218 55.956 55.803 -0.108 0.000 0.886 101 Q CB -0.119 28.567 28.738 -0.087 0.000 1.243 101 Q HN 0.776 nan 8.270 nan 0.000 0.415 102 G N 0.877 109.572 108.800 -0.176 0.000 2.621 102 G HA2 0.432 4.391 3.960 -0.000 0.000 0.271 102 G HA3 0.432 4.391 3.960 -0.000 0.000 0.271 102 G C -0.197 174.663 174.900 -0.066 0.000 1.236 102 G CA -0.372 44.643 45.100 -0.141 0.000 0.958 102 G HN 0.726 nan 8.290 nan 0.000 0.512 103 E N -0.147 120.048 120.200 -0.008 0.000 2.351 103 E HA 0.175 4.524 4.350 -0.000 0.000 0.255 103 E C -0.001 176.637 176.600 0.064 0.000 1.188 103 E CA -0.382 56.045 56.400 0.045 0.000 0.940 103 E CB 0.605 30.358 29.700 0.088 0.000 1.094 103 E HN 0.389 nan 8.360 nan 0.000 0.474 104 D N -0.601 119.874 120.400 0.124 0.000 2.376 104 D HA 0.219 4.858 4.640 -0.000 0.000 0.268 104 D C 1.129 177.579 176.300 0.250 0.000 1.252 104 D CA 0.407 54.498 54.000 0.152 0.000 1.041 104 D CB 0.026 40.906 40.800 0.134 0.000 1.109 104 D HN 0.498 nan 8.370 nan 0.000 0.552 105 G N -0.043 108.931 108.800 0.290 0.000 2.684 105 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.342 105 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.342 105 G C 1.230 176.230 174.900 0.168 0.000 1.316 105 G CA 1.254 46.508 45.100 0.257 0.000 0.994 105 G HN 0.640 nan 8.290 nan 0.000 0.541 106 G N -0.041 108.848 108.800 0.148 0.000 2.549 106 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.222 106 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.222 106 G C 1.271 176.402 174.900 0.386 0.000 1.100 106 G CA 1.391 46.664 45.100 0.288 0.000 0.739 106 G HN 0.651 nan 8.290 nan 0.000 0.577 107 N N 0.404 119.267 118.700 0.271 0.000 2.314 107 N HA 0.128 4.868 4.740 -0.000 0.000 0.200 107 N C 0.900 176.523 175.510 0.188 0.000 1.135 107 N CA -0.060 53.130 53.050 0.233 0.000 0.835 107 N CB 0.212 38.803 38.487 0.173 0.000 0.989 107 N HN 0.273 nan 8.380 nan 0.000 0.478 108 L N -0.167 121.147 121.223 0.152 0.000 3.991 108 L HA -0.319 4.021 4.340 -0.000 0.000 0.437 108 L C 1.022 177.868 176.870 -0.039 0.000 1.138 108 L CA 0.639 55.520 54.840 0.067 0.000 0.964 108 L CB -2.244 39.882 42.059 0.111 0.000 1.867 108 L HN 0.372 nan 8.230 nan 0.000 1.028 109 G N -2.006 106.768 108.800 -0.043 0.000 2.179 109 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 109 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 109 G C 0.527 175.241 174.900 -0.310 0.000 1.010 109 G CA 0.384 45.399 45.100 -0.141 0.000 0.736 109 G HN 0.345 nan 8.290 nan 0.000 0.513 110 V N -1.678 118.047 119.914 -0.315 0.000 3.137 110 V HA 0.443 4.563 4.120 -0.000 0.000 0.236 110 V C 0.881 176.576 176.094 -0.665 0.000 1.260 110 V CA 0.851 62.766 62.300 -0.643 0.000 1.244 110 V CB -0.013 31.330 31.823 -0.800 0.000 1.016 110 V HN 0.203 nan 8.190 nan 0.000 0.477 111 F N 1.171 121.044 119.950 -0.128 0.000 2.440 111 F HA 0.725 5.251 4.527 -0.000 0.000 0.328 111 F C 0.438 176.189 175.800 -0.081 0.000 1.070 111 F CA -0.613 57.326 58.000 -0.102 0.000 1.011 111 F CB 0.760 39.688 39.000 -0.120 0.000 1.226 111 F HN -0.085 nan 8.300 nan 0.000 0.491 112 K N 1.191 121.655 120.400 0.107 0.000 2.292 112 K HA 0.519 4.838 4.320 -0.000 0.000 0.257 112 K C -2.421 174.202 176.600 0.037 0.000 0.940 112 K CA -1.874 54.443 56.287 0.049 0.000 0.811 112 K CB 0.660 33.172 32.500 0.019 0.000 1.120 112 K HN 0.393 nan 8.250 nan 0.000 0.428 113 P HA -0.104 nan 4.420 nan 0.000 0.219 113 P C -1.275 176.019 177.300 -0.011 0.000 1.158 113 P CA 2.034 65.129 63.100 -0.008 0.000 0.895 113 P CB -0.692 31.016 31.700 0.013 0.000 0.792 114 P HA 0.469 nan 4.420 nan 0.000 0.297 114 P C -0.456 176.850 177.300 0.009 0.000 1.342 114 P CA -0.320 62.782 63.100 0.003 0.000 0.801 114 P CB -0.176 31.528 31.700 0.008 0.000 0.920 115 E N 2.124 122.327 120.200 0.004 0.000 3.024 115 E HA 0.157 4.506 4.350 -0.000 0.000 0.224 115 E C 1.379 177.993 176.600 0.023 0.000 1.135 115 E CA 0.749 57.158 56.400 0.015 0.000 0.934 115 E CB -1.066 nan 29.700 nan 0.000 0.977 115 E HN 0.806 nan 8.360 nan 0.000 0.537 116 G N 0.534 109.352 108.800 0.031 0.000 2.641 116 G HA2 0.406 4.366 3.960 -0.000 0.000 0.211 116 G HA3 0.406 4.366 3.960 -0.000 0.000 0.211 116 G C 0.746 175.669 174.900 0.037 0.000 1.190 116 G CA 0.986 46.103 45.100 0.028 0.000 0.842 116 G HN 1.035 nan 8.290 nan 0.000 0.585 117 D N 0.496 120.921 120.400 0.042 0.000 2.619 117 D HA 0.557 5.197 4.640 -0.000 0.000 0.241 117 D C -0.721 175.627 176.300 0.080 0.000 1.087 117 D CA -0.870 53.168 54.000 0.063 0.000 0.851 117 D CB 0.757 41.589 40.800 0.053 0.000 1.474 117 D HN 0.061 nan 8.370 nan 0.000 0.478 118 N N 0.056 118.824 118.700 0.113 0.000 2.447 118 N HA 0.496 5.235 4.740 -0.000 0.000 0.263 118 N C -0.432 175.174 175.510 0.160 0.000 1.226 118 N CA 0.401 53.479 53.050 0.047 0.000 0.906 118 N CB 1.426 39.922 38.487 0.016 0.000 1.060 118 N HN 0.833 nan 8.380 nan 0.000 0.468 119 A N 2.255 125.112 122.820 0.062 0.000 2.515 119 A HA 0.683 5.002 4.320 -0.000 0.000 0.298 119 A C -1.532 176.228 177.584 0.294 0.000 1.059 119 A CA -0.712 51.441 52.037 0.192 0.000 0.698 119 A CB 1.309 20.201 19.000 -0.179 0.000 1.289 119 A HN 0.517 nan 8.150 nan 0.000 0.404 120 F N 1.499 121.648 119.950 0.333 0.000 2.539 120 F HA 0.767 5.293 4.527 -0.000 0.000 0.318 120 F C -0.182 175.844 175.800 0.377 0.000 1.135 120 F CA -0.061 58.150 58.000 0.352 0.000 0.915 120 F CB 1.738 41.004 39.000 0.443 0.000 1.176 120 F HN 1.017 nan 8.300 nan 0.000 0.440 121 A N 4.417 127.023 122.820 -0.356 0.000 2.539 121 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 121 A C -2.087 175.388 177.584 -0.181 0.000 1.073 121 A CA -0.748 51.239 52.037 -0.085 0.000 0.700 121 A CB 1.788 20.938 19.000 0.250 0.000 1.296 121 A HN 0.593 nan 8.150 nan 0.000 0.405 122 V N 2.702 122.714 119.914 0.163 0.000 2.326 122 V HA 0.360 4.480 4.120 -0.000 0.000 0.281 122 V C 0.015 176.269 176.094 0.268 0.000 1.015 122 V CA -0.350 62.073 62.300 0.205 0.000 0.823 122 V CB 0.830 32.911 31.823 0.430 0.000 1.009 122 V HN 1.001 nan 8.190 nan 0.000 0.436 123 E N 3.954 124.212 120.200 0.097 0.000 2.250 123 E HA 0.636 4.986 4.350 -0.000 0.000 0.269 123 E C -1.487 175.031 176.600 -0.137 0.000 1.018 123 E CA -0.718 55.765 56.400 0.139 0.000 0.873 123 E CB 1.583 31.379 29.700 0.159 0.000 1.134 123 E HN 0.389 nan 8.360 nan 0.000 0.403 124 F N 1.208 121.232 119.950 0.123 0.000 2.564 124 F HA 0.207 4.734 4.527 -0.001 0.000 0.361 124 F C -0.376 175.473 175.800 0.081 0.000 1.161 124 F CA -0.932 57.143 58.000 0.126 0.000 1.198 124 F CB 1.125 40.143 39.000 0.029 0.000 1.424 124 F HN 0.417 nan 8.300 nan 0.000 0.517 125 D N 1.391 121.833 120.400 0.071 0.000 2.343 125 D HA 0.095 4.735 4.640 -0.000 0.000 0.255 125 D C 1.233 177.458 176.300 -0.124 0.000 1.187 125 D CA 0.353 54.308 54.000 -0.076 0.000 0.875 125 D CB 1.422 42.035 40.800 -0.312 0.000 1.136 125 D HN 0.566 nan 8.370 nan 0.000 0.469 126 T N 0.845 115.416 114.554 0.028 0.000 3.014 126 T HA 0.127 4.476 4.350 -0.000 0.000 0.250 126 T C 0.580 175.315 174.700 0.058 0.000 1.060 126 T CA -0.252 61.870 62.100 0.037 0.000 1.040 126 T CB 0.081 69.030 68.868 0.135 0.000 0.971 126 T HN 0.223 nan 8.240 nan 0.000 0.497 127 F N 2.218 122.137 119.950 -0.051 0.000 2.482 127 F HA 0.521 5.048 4.527 -0.000 0.000 0.331 127 F C -0.167 175.584 175.800 -0.081 0.000 1.115 127 F CA -1.360 56.609 58.000 -0.051 0.000 0.955 127 F CB 2.079 41.065 39.000 -0.024 0.000 1.136 127 F HN -0.031 nan 8.300 nan 0.000 0.452 128 Q N 5.113 124.435 119.800 -0.796 0.000 2.389 128 Q HA 0.253 4.592 4.340 -0.000 0.000 0.244 128 Q C -0.825 174.848 176.000 -0.544 0.000 1.056 128 Q CA -0.346 55.154 55.803 -0.505 0.000 0.908 128 Q CB 0.244 28.742 28.738 -0.399 0.000 1.273 128 Q HN 0.764 nan 8.270 nan 0.000 0.471 129 N N 0.496 118.948 118.700 -0.413 0.000 2.366 129 N HA 0.053 4.793 4.740 -0.000 0.000 0.277 129 N C 1.023 176.162 175.510 -0.617 0.000 1.275 129 N CA 0.503 53.168 53.050 -0.642 0.000 0.964 129 N CB 0.601 38.146 38.487 -1.570 0.000 1.167 129 N HN 0.662 nan 8.380 nan 0.000 0.568 130 T N -3.052 111.141 114.554 -0.601 0.000 3.007 130 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 130 T C 0.997 175.629 174.700 -0.115 0.000 1.107 130 T CA 0.906 62.850 62.100 -0.260 0.000 1.118 130 T CB -0.411 68.389 68.868 -0.112 0.000 0.889 130 T HN 0.761 nan 8.240 nan 0.000 0.506 131 W N 0.554 121.856 121.300 0.002 0.000 3.127 131 W HA 0.560 5.219 4.660 -0.000 0.000 0.344 131 W C -0.799 175.709 176.519 -0.019 0.000 1.151 131 W CA -1.422 55.914 57.345 -0.015 0.000 1.765 131 W CB -0.055 29.391 29.460 -0.024 0.000 1.085 131 W HN -0.111 nan 8.180 nan 0.000 0.596 132 D N 1.719 122.090 120.400 -0.049 0.000 2.229 132 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 132 D C -2.186 174.112 176.300 -0.002 0.000 1.027 132 D CA -1.456 52.579 54.000 0.058 0.000 0.923 132 D CB 1.559 42.417 40.800 0.096 0.000 1.174 132 D HN -0.192 nan 8.370 nan 0.000 0.443 133 P HA 0.208 nan 4.420 nan 0.000 0.287 133 P C -0.504 176.838 177.300 0.070 0.000 1.296 133 P CA -0.640 62.431 63.100 -0.049 0.000 0.811 133 P CB 0.691 32.301 31.700 -0.149 0.000 1.211 134 Q N -0.400 119.438 119.800 0.063 0.000 2.354 134 Q HA 0.178 4.518 4.340 -0.000 0.000 0.310 134 Q C 0.028 176.212 176.000 0.307 0.000 1.104 134 Q CA 0.290 56.156 55.803 0.105 0.000 0.968 134 Q CB 0.066 28.815 28.738 0.019 0.000 1.251 134 Q HN 0.280 nan 8.270 nan 0.000 0.411 135 V N -0.525 119.481 119.914 0.154 0.000 3.103 135 V HA 0.719 4.838 4.120 -0.000 0.000 0.318 135 V C -2.401 173.625 176.094 -0.113 0.000 1.114 135 V CA -2.302 59.996 62.300 -0.004 0.000 1.020 135 V CB 1.419 33.139 31.823 -0.171 0.000 1.085 135 V HN 0.704 nan 8.190 nan 0.000 0.446 136 P HA 0.397 nan 4.420 nan 0.000 0.276 136 P C -1.194 175.736 177.300 -0.616 0.000 1.244 136 P CA 0.257 63.009 63.100 -0.580 0.000 0.801 136 P CB 0.557 31.801 31.700 -0.760 0.000 1.006 137 H N -0.881 118.147 119.070 -0.069 0.000 3.037 137 H HA 0.498 5.054 4.556 -0.001 0.000 0.355 137 H C -1.047 174.429 175.328 0.247 0.000 1.263 137 H CA -1.054 55.080 56.048 0.142 0.000 1.129 137 H CB 0.688 30.498 29.762 0.079 0.000 1.861 137 H HN 0.185 nan 8.280 nan 0.000 0.546 138 I N 1.305 122.067 120.570 0.320 0.000 2.396 138 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 138 I C 0.539 176.685 176.117 0.049 0.000 0.999 138 I CA -0.260 60.988 61.300 -0.087 0.000 1.310 138 I CB 1.682 39.544 38.000 -0.230 0.000 1.404 138 I HN 0.749 nan 8.210 nan 0.000 0.496 139 G N 6.333 115.118 108.800 -0.026 0.000 2.701 139 G HA2 0.652 4.612 3.960 -0.000 0.000 0.300 139 G HA3 0.652 4.612 3.960 -0.000 0.000 0.300 139 G C -0.991 173.896 174.900 -0.022 0.000 1.410 139 G CA -0.495 44.621 45.100 0.026 0.000 1.014 139 G HN 0.480 nan 8.290 nan 0.000 0.509 140 I N 2.532 123.095 120.570 -0.012 0.000 2.287 140 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 140 I C -0.786 175.291 176.117 -0.067 0.000 1.069 140 I CA -0.667 60.621 61.300 -0.020 0.000 1.237 140 I CB 1.166 39.209 38.000 0.072 0.000 1.418 140 I HN 0.252 nan 8.210 nan 0.000 0.481 141 D N 7.105 127.416 120.400 -0.148 0.000 2.317 141 D HA 0.235 4.874 4.640 -0.000 0.000 0.234 141 D C -0.223 176.009 176.300 -0.114 0.000 1.112 141 D CA -0.173 53.729 54.000 -0.164 0.000 0.840 141 D CB 2.390 43.071 40.800 -0.199 0.000 1.078 141 D HN 0.083 nan 8.370 nan 0.000 0.486 142 V N 3.778 123.675 119.914 -0.027 0.000 2.239 142 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 142 V C 0.473 176.598 176.094 0.052 0.000 1.056 142 V CA -0.834 61.539 62.300 0.121 0.000 0.830 142 V CB -0.194 31.723 31.823 0.156 0.000 1.090 142 V HN 0.567 nan 8.190 nan 0.000 0.459 143 N N 1.867 120.657 118.700 0.151 0.000 2.780 143 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 143 N C -0.092 175.399 175.510 -0.031 0.000 1.102 143 N CA 1.434 54.566 53.050 0.137 0.000 0.697 143 N CB -0.629 37.868 38.487 0.016 0.000 1.028 143 N HN 0.847 nan 8.380 nan 0.000 0.554 144 S N -1.484 113.992 115.700 -0.374 0.000 2.608 144 S HA 0.337 4.807 4.470 -0.000 0.000 0.285 144 S C 1.026 174.909 174.600 -1.195 0.000 1.108 144 S CA -0.139 57.661 58.200 -0.667 0.000 0.858 144 S CB 0.444 63.421 63.200 -0.371 0.000 1.077 144 S HN 0.338 nan 8.310 nan 0.000 0.450 145 I N 1.091 120.978 120.570 -1.137 0.000 2.830 145 I HA 0.263 4.432 4.170 -0.000 0.000 0.263 145 I C 1.006 176.732 176.117 -0.651 0.000 1.230 145 I CA 0.435 61.161 61.300 -0.957 0.000 1.480 145 I CB -1.488 36.000 38.000 -0.853 0.000 1.095 145 I HN 0.530 nan 8.210 nan 0.000 0.455 146 V N 3.246 122.786 119.914 -0.623 0.000 2.302 146 V HA 0.164 4.284 4.120 -0.000 0.000 0.244 146 V C 0.939 176.902 176.094 -0.219 0.000 1.160 146 V CA -0.105 61.983 62.300 -0.353 0.000 1.127 146 V CB -1.385 30.269 31.823 -0.281 0.000 1.253 146 V HN 0.599 nan 8.190 nan 0.000 0.496 147 S N 3.392 119.006 115.700 -0.143 0.000 2.571 147 S HA -0.071 4.399 4.470 -0.000 0.000 0.298 147 S C 1.579 176.136 174.600 -0.072 0.000 1.280 147 S CA 0.415 58.557 58.200 -0.096 0.000 1.052 147 S CB 0.598 63.770 63.200 -0.046 0.000 0.799 147 S HN 1.036 nan 8.310 nan 0.000 0.501 148 S N 1.703 117.374 115.700 -0.047 0.000 2.461 148 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 148 S C 0.387 174.984 174.600 -0.006 0.000 1.005 148 S CA 0.383 58.571 58.200 -0.020 0.000 0.942 148 S CB 0.011 63.217 63.200 0.010 0.000 0.776 148 S HN 0.631 nan 8.310 nan 0.000 0.514 149 K N 0.744 121.141 120.400 -0.005 0.000 2.557 149 K HA 0.413 4.733 4.320 -0.000 0.000 0.261 149 K C -1.436 175.158 176.600 -0.010 0.000 0.932 149 K CA -0.202 56.086 56.287 0.002 0.000 0.829 149 K CB 2.334 34.851 32.500 0.028 0.000 1.358 149 K HN 0.361 nan 8.250 nan 0.000 0.430 150 T N -0.850 113.692 114.554 -0.020 0.000 2.883 150 T HA 0.759 5.108 4.350 -0.000 0.000 0.296 150 T C -1.469 173.252 174.700 0.035 0.000 1.117 150 T CA -0.889 61.194 62.100 -0.027 0.000 1.006 150 T CB 1.652 70.401 68.868 -0.198 0.000 1.191 150 T HN 0.373 nan 8.240 nan 0.000 0.508 151 L N 1.698 122.983 121.223 0.103 0.000 2.505 151 L HA 0.459 4.799 4.340 -0.000 0.000 0.266 151 L C -0.725 176.302 176.870 0.262 0.000 0.954 151 L CA -0.504 54.437 54.840 0.169 0.000 0.852 151 L CB 1.972 44.130 42.059 0.164 0.000 1.282 151 L HN 1.035 nan 8.230 nan 0.000 0.403 152 H N 4.478 123.646 119.070 0.162 0.000 2.652 152 H HA 0.449 5.005 4.556 -0.000 0.000 0.349 152 H C -1.492 173.898 175.328 0.103 0.000 1.099 152 H CA 0.297 56.421 56.048 0.127 0.000 1.417 152 H CB 0.949 30.747 29.762 0.061 0.000 1.457 152 H HN 0.592 nan 8.280 nan 0.000 0.568 153 F N 1.740 121.284 119.950 -0.677 0.000 2.631 153 F HA 0.348 4.875 4.527 -0.000 0.000 0.308 153 F C -1.403 174.059 175.800 -0.564 0.000 1.097 153 F CA -1.210 56.303 58.000 -0.811 0.000 0.952 153 F CB 1.211 39.453 39.000 -1.262 0.000 1.307 153 F HN 0.281 nan 8.300 nan 0.000 0.450 154 Q N 2.682 122.344 119.800 -0.229 0.000 2.261 154 Q HA 0.392 4.732 4.340 -0.000 0.000 0.252 154 Q C -1.101 174.874 176.000 -0.043 0.000 0.915 154 Q CA -0.662 55.071 55.803 -0.117 0.000 0.915 154 Q CB 2.285 31.091 28.738 0.112 0.000 1.204 154 Q HN 0.852 nan 8.270 nan 0.000 0.421 155 L N 2.696 123.825 121.223 -0.156 0.000 2.307 155 L HA 0.237 4.577 4.340 -0.000 0.000 0.282 155 L C -0.320 176.425 176.870 -0.208 0.000 1.051 155 L CA -0.063 54.780 54.840 0.005 0.000 0.804 155 L CB 1.063 43.167 42.059 0.076 0.000 1.197 155 L HN 0.344 nan 8.230 nan 0.000 0.431 156 E N 4.146 124.044 120.200 -0.503 0.000 2.014 156 E HA 0.133 4.482 4.350 -0.000 0.000 0.275 156 E C -0.605 175.931 176.600 -0.106 0.000 0.997 156 E CA -0.087 56.084 56.400 -0.382 0.000 0.804 156 E CB 0.357 29.694 29.700 -0.605 0.000 1.090 156 E HN 0.590 nan 8.360 nan 0.000 0.401 157 N N 1.195 119.867 118.700 -0.046 0.000 2.386 157 N HA -0.002 4.737 4.740 -0.000 0.000 0.273 157 N C 1.063 176.590 175.510 0.028 0.000 1.331 157 N CA 0.800 53.856 53.050 0.009 0.000 0.891 157 N CB 0.168 38.651 38.487 -0.007 0.000 1.139 157 N HN 0.695 nan 8.380 nan 0.000 0.487 158 G N 2.082 110.924 108.800 0.069 0.000 2.184 158 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 158 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 158 G C 0.372 175.331 174.900 0.097 0.000 0.975 158 G CA 0.013 45.157 45.100 0.073 0.000 0.642 158 G HN 0.818 nan 8.290 nan 0.000 0.536 159 G N -0.834 108.035 108.800 0.116 0.000 2.425 159 G HA2 0.631 4.590 3.960 -0.000 0.000 0.302 159 G HA3 0.631 4.590 3.960 -0.000 0.000 0.302 159 G C 0.187 175.226 174.900 0.232 0.000 1.159 159 G CA 0.037 45.222 45.100 0.142 0.000 0.865 159 G HN 0.890 nan 8.290 nan 0.000 0.515 160 V N 0.870 120.893 119.914 0.182 0.000 2.572 160 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 160 V C 0.821 176.922 176.094 0.011 0.000 1.039 160 V CA -0.117 62.244 62.300 0.101 0.000 1.055 160 V CB 0.756 32.617 31.823 0.063 0.000 0.969 160 V HN 0.970 nan 8.190 nan 0.000 0.482 161 A N 5.048 127.659 122.820 -0.349 0.000 2.331 161 A HA 0.631 4.951 4.320 -0.000 0.000 0.320 161 A C -0.201 176.858 177.584 -0.875 0.000 1.138 161 A CA -0.776 50.684 52.037 -0.961 0.000 0.790 161 A CB 0.654 18.656 19.000 -1.664 0.000 1.206 161 A HN 0.761 nan 8.150 nan 0.000 0.470 162 N N 1.412 119.644 118.700 -0.780 0.000 2.424 162 N HA 0.458 5.198 4.740 -0.000 0.000 0.271 162 N C -1.195 173.962 175.510 -0.588 0.000 0.985 162 N CA -0.066 52.652 53.050 -0.554 0.000 0.921 162 N CB 1.945 40.194 38.487 -0.397 0.000 1.149 162 N HN 0.349 nan 8.380 nan 0.000 0.492 163 V N 2.600 122.138 119.914 -0.626 0.000 2.513 163 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 163 V C -0.020 175.796 176.094 -0.463 0.000 1.035 163 V CA -0.699 61.230 62.300 -0.618 0.000 0.889 163 V CB 2.130 33.296 31.823 -1.094 0.000 0.988 163 V HN 0.258 nan 8.190 nan 0.000 0.440 164 V N 6.194 125.955 119.914 -0.255 0.000 2.525 164 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 164 V C -0.509 175.536 176.094 -0.081 0.000 1.034 164 V CA -0.331 61.877 62.300 -0.153 0.000 0.863 164 V CB 1.882 33.644 31.823 -0.103 0.000 0.999 164 V HN 0.689 nan 8.190 nan 0.000 0.423 165 I N 4.798 125.336 120.570 -0.053 0.000 2.406 165 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 165 I C -0.343 175.753 176.117 -0.036 0.000 0.999 165 I CA -0.543 60.763 61.300 0.010 0.000 1.124 165 I CB 1.883 39.918 38.000 0.059 0.000 1.289 165 I HN 0.505 nan 8.210 nan 0.000 0.441 166 K N 5.774 126.132 120.400 -0.069 0.000 2.427 166 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 166 K C -1.972 174.503 176.600 -0.210 0.000 0.931 166 K CA -0.656 55.526 56.287 -0.176 0.000 0.793 166 K CB 2.181 34.605 32.500 -0.127 0.000 1.211 166 K HN 0.449 nan 8.250 nan 0.000 0.426 167 Y N 2.871 122.793 120.300 -0.631 0.000 2.361 167 Y HA 0.348 4.897 4.550 -0.001 0.000 0.337 167 Y C -1.401 174.277 175.900 -0.370 0.000 0.965 167 Y CA -1.059 56.695 58.100 -0.577 0.000 1.091 167 Y CB 1.529 39.372 38.460 -1.029 0.000 1.182 167 Y HN 0.570 nan 8.280 nan 0.000 0.450 168 D N 5.053 125.002 120.400 -0.752 0.000 2.427 168 D HA 0.276 4.916 4.640 -0.000 0.000 0.226 168 D C 1.049 176.861 176.300 -0.813 0.000 1.076 168 D CA 0.503 54.147 54.000 -0.594 0.000 0.849 168 D CB 1.841 42.439 40.800 -0.337 0.000 1.052 168 D HN 0.941 nan 8.370 nan 0.000 0.515 169 S N 5.333 120.649 115.700 -0.640 0.000 2.368 169 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 169 S C 0.086 174.533 174.600 -0.256 0.000 1.044 169 S CA 1.385 59.339 58.200 -0.410 0.000 1.062 169 S CB -1.116 62.013 63.200 -0.119 0.000 0.931 169 S HN 0.378 nan 8.310 nan 0.000 0.440 170 P HA -0.141 nan 4.420 nan 0.000 0.217 170 P C 1.255 178.483 177.300 -0.120 0.000 1.151 170 P CA 2.361 65.386 63.100 -0.125 0.000 0.849 170 P CB -0.483 31.152 31.700 -0.108 0.000 0.787 171 T N -5.294 109.163 114.554 -0.162 0.000 3.001 171 T HA 0.211 4.560 4.350 -0.000 0.000 0.251 171 T C 0.813 175.450 174.700 -0.105 0.000 1.040 171 T CA -0.320 61.711 62.100 -0.116 0.000 0.985 171 T CB -0.369 68.435 68.868 -0.106 0.000 1.011 171 T HN 0.063 nan 8.240 nan 0.000 0.509 172 K N 0.898 121.187 120.400 -0.184 0.000 3.129 172 K HA -0.122 4.198 4.320 -0.000 0.000 0.273 172 K C -0.589 176.053 176.600 0.071 0.000 1.123 172 K CA 0.389 56.647 56.287 -0.049 0.000 0.800 172 K CB -2.141 30.398 32.500 0.064 0.000 1.238 172 K HN 0.552 nan 8.250 nan 0.000 0.492 173 I N 1.599 122.126 120.570 -0.072 0.000 2.315 173 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 173 I C 0.092 176.291 176.117 0.136 0.000 1.006 173 I CA -0.921 60.399 61.300 0.033 0.000 1.265 173 I CB 0.914 38.894 38.000 -0.033 0.000 1.387 173 I HN 0.029 nan 8.210 nan 0.000 0.475 174 L N 7.732 129.099 121.223 0.240 0.000 2.280 174 L HA 0.469 4.809 4.340 -0.000 0.000 0.287 174 L C -0.626 176.335 176.870 0.152 0.000 1.023 174 L CA 0.026 55.020 54.840 0.257 0.000 0.819 174 L CB 1.070 43.310 42.059 0.302 0.000 1.212 174 L HN 0.562 nan 8.230 nan 0.000 0.420 175 N N 3.723 122.481 118.700 0.096 0.000 2.284 175 N HA 0.632 5.371 4.740 -0.000 0.000 0.300 175 N C -1.846 173.704 175.510 0.066 0.000 1.047 175 N CA -0.509 52.580 53.050 0.066 0.000 0.821 175 N CB 2.086 40.587 38.487 0.023 0.000 1.337 175 N HN 0.334 nan 8.380 nan 0.000 0.482 176 V N 3.210 123.167 119.914 0.071 0.000 2.448 176 V HA 0.545 4.664 4.120 -0.000 0.000 0.295 176 V C -0.643 175.477 176.094 0.043 0.000 1.025 176 V CA -0.690 61.652 62.300 0.069 0.000 0.859 176 V CB 1.585 33.458 31.823 0.084 0.000 0.988 176 V HN 0.506 nan 8.190 nan 0.000 0.431 177 V N 6.025 125.948 119.914 0.015 0.000 2.540 177 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 177 V C -0.721 175.343 176.094 -0.049 0.000 1.035 177 V CA -0.664 61.633 62.300 -0.005 0.000 0.873 177 V CB 1.872 33.678 31.823 -0.028 0.000 0.992 177 V HN 0.649 nan 8.190 nan 0.000 0.428 178 L N 4.783 125.990 121.223 -0.027 0.000 2.325 178 L HA 0.940 5.280 4.340 -0.000 0.000 0.281 178 L C -0.048 176.714 176.870 -0.181 0.000 1.004 178 L CA -0.184 54.577 54.840 -0.132 0.000 0.823 178 L CB 1.230 43.256 42.059 -0.055 0.000 1.236 178 L HN 0.795 nan 8.230 nan 0.000 0.415 179 A N 4.416 126.975 122.820 -0.435 0.000 2.371 179 A HA 0.790 5.110 4.320 -0.000 0.000 0.311 179 A C -1.515 175.639 177.584 -0.718 0.000 1.068 179 A CA -0.327 51.431 52.037 -0.466 0.000 0.744 179 A CB 0.780 19.482 19.000 -0.496 0.000 1.239 179 A HN 0.531 nan 8.150 nan 0.000 0.435 180 F N 1.826 121.637 119.950 -0.232 0.000 2.443 180 F HA 0.334 4.861 4.527 -0.000 0.000 0.369 180 F C 1.095 176.834 175.800 -0.102 0.000 1.090 180 F CA -0.174 57.737 58.000 -0.149 0.000 1.129 180 F CB 0.908 39.923 39.000 0.025 0.000 1.367 180 F HN 0.873 nan 8.300 nan 0.000 0.465 181 H N -0.148 118.989 119.070 0.113 0.000 2.353 181 H HA -0.175 4.381 4.556 -0.001 0.000 0.300 181 H C 2.310 177.687 175.328 0.081 0.000 1.090 181 H CA 1.647 57.736 56.048 0.068 0.000 1.327 181 H CB 0.269 30.045 29.762 0.023 0.000 1.383 181 H HN 0.553 nan 8.280 nan 0.000 0.508 182 S N 0.551 116.379 115.700 0.213 0.000 2.372 182 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 182 S C 2.142 176.809 174.600 0.112 0.000 1.044 182 S CA 1.846 60.130 58.200 0.139 0.000 1.050 182 S CB -0.872 62.400 63.200 0.120 0.000 0.901 182 S HN 0.199 nan 8.310 nan 0.000 0.447 183 V N 1.155 121.143 119.914 0.123 0.000 3.354 183 V HA 0.378 4.498 4.120 -0.000 0.000 0.258 183 V C 1.504 177.656 176.094 0.096 0.000 1.159 183 V CA 0.321 62.675 62.300 0.089 0.000 1.125 183 V CB -1.126 30.735 31.823 0.064 0.000 0.774 183 V HN 0.897 nan 8.190 nan 0.000 0.464 184 G N 2.626 111.504 108.800 0.131 0.000 2.422 184 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.290 184 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.290 184 G C 0.092 175.037 174.900 0.074 0.000 1.059 184 G CA 0.444 45.612 45.100 0.113 0.000 1.242 184 G HN 0.824 nan 8.290 nan 0.000 0.520 185 T N -2.787 111.818 114.554 0.085 0.000 2.893 185 T HA 0.795 5.145 4.350 -0.000 0.000 0.293 185 T C -0.433 174.188 174.700 -0.131 0.000 1.027 185 T CA -0.434 61.650 62.100 -0.026 0.000 0.988 185 T CB 3.041 71.947 68.868 0.062 0.000 1.043 185 T HN 1.318 nan 8.240 nan 0.000 0.461 186 V N 2.308 122.024 119.914 -0.329 0.000 2.577 186 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 186 V C -1.607 174.218 176.094 -0.448 0.000 1.042 186 V CA -1.094 61.037 62.300 -0.281 0.000 0.872 186 V CB 1.051 32.803 31.823 -0.117 0.000 0.998 186 V HN 0.947 nan 8.190 nan 0.000 0.423 187 Y N 1.606 121.933 120.300 0.044 0.000 2.328 187 Y HA 0.704 5.254 4.550 -0.001 0.000 0.336 187 Y C 0.447 176.361 175.900 0.023 0.000 0.960 187 Y CA -0.517 57.622 58.100 0.065 0.000 1.134 187 Y CB 2.293 40.810 38.460 0.095 0.000 1.166 187 Y HN 0.643 nan 8.280 nan 0.000 0.464 188 T N 4.951 119.597 114.554 0.154 0.000 2.848 188 T HA 0.693 5.043 4.350 -0.000 0.000 0.285 188 T C -1.893 172.865 174.700 0.097 0.000 0.995 188 T CA -0.520 61.636 62.100 0.093 0.000 0.970 188 T CB 0.581 69.479 68.868 0.049 0.000 0.976 188 T HN 0.514 nan 8.240 nan 0.000 0.441 189 L N 4.152 125.422 121.223 0.079 0.000 2.464 189 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 189 L C -1.162 175.750 176.870 0.069 0.000 0.965 189 L CA -0.003 54.881 54.840 0.074 0.000 0.833 189 L CB 2.272 44.373 42.059 0.071 0.000 1.296 189 L HN 0.680 nan 8.230 nan 0.000 0.405 190 S N 4.108 119.848 115.700 0.067 0.000 2.569 190 S HA 0.695 5.165 4.470 -0.000 0.000 0.280 190 S C -1.111 173.536 174.600 0.078 0.000 1.111 190 S CA -0.831 57.414 58.200 0.074 0.000 0.887 190 S CB 1.944 65.178 63.200 0.057 0.000 1.095 190 S HN 0.812 nan 8.310 nan 0.000 0.476 191 N N 0.154 118.914 118.700 0.101 0.000 3.039 191 N HA 0.525 5.265 4.740 -0.000 0.000 0.257 191 N C -1.742 173.840 175.510 0.119 0.000 1.497 191 N CA -0.701 52.408 53.050 0.098 0.000 0.861 191 N CB 1.183 39.733 38.487 0.104 0.000 1.479 191 N HN 0.513 nan 8.380 nan 0.000 0.547 192 I N 2.172 122.806 120.570 0.106 0.000 2.336 192 I HA 0.375 4.544 4.170 -0.000 0.000 0.292 192 I C -0.789 175.410 176.117 0.137 0.000 0.991 192 I CA -0.632 60.738 61.300 0.117 0.000 1.227 192 I CB 1.546 39.592 38.000 0.076 0.000 1.366 192 I HN 0.182 nan 8.210 nan 0.000 0.466 193 V N 4.913 124.935 119.914 0.181 0.000 2.686 193 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 193 V C -0.805 175.377 176.094 0.146 0.000 1.065 193 V CA -0.687 61.693 62.300 0.134 0.000 0.894 193 V CB 2.252 34.120 31.823 0.076 0.000 1.004 193 V HN 0.590 nan 8.190 nan 0.000 0.424 194 D N 3.535 123.979 120.400 0.073 0.000 2.473 194 D HA 0.392 5.031 4.640 -0.000 0.000 0.226 194 D C 0.993 177.296 176.300 0.005 0.000 1.089 194 D CA -0.233 53.808 54.000 0.069 0.000 0.883 194 D CB 1.322 42.134 40.800 0.020 0.000 1.029 194 D HN 0.447 nan 8.370 nan 0.000 0.517 195 L N 2.791 124.024 121.223 0.017 0.000 2.081 195 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 195 L C 2.779 179.665 176.870 0.028 0.000 1.080 195 L CA 1.835 56.695 54.840 0.033 0.000 0.754 195 L CB -0.521 41.584 42.059 0.077 0.000 0.893 195 L HN 0.412 nan 8.230 nan 0.000 0.433 196 K N -0.078 120.212 120.400 -0.183 0.000 2.026 196 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 196 K C 2.189 178.573 176.600 -0.360 0.000 1.048 196 K CA 2.005 57.919 56.287 -0.621 0.000 0.929 196 K CB -1.551 30.531 32.500 -0.696 0.000 0.713 196 K HN 0.496 nan 8.250 nan 0.000 0.439 197 Q N 1.029 120.714 119.800 -0.192 0.000 2.079 197 Q HA -0.120 4.219 4.340 -0.000 0.000 0.200 197 Q C 2.099 178.055 176.000 -0.075 0.000 0.974 197 Q CA 1.624 57.356 55.803 -0.118 0.000 0.840 197 Q CB -0.359 28.332 28.738 -0.079 0.000 0.898 197 Q HN 0.769 nan 8.270 nan 0.000 0.430 198 E N -1.262 118.889 120.200 -0.082 0.000 2.347 198 E HA 0.049 4.399 4.350 -0.000 0.000 0.196 198 E C -0.490 175.916 176.600 -0.322 0.000 1.008 198 E CA 0.299 56.587 56.400 -0.187 0.000 0.852 198 E CB 0.199 29.770 29.700 -0.216 0.000 0.783 198 E HN 0.637 nan 8.360 nan 0.000 0.505 199 F N 0.842 120.846 119.950 0.090 0.000 2.584 199 F HA 0.227 4.754 4.527 -0.000 0.000 0.328 199 F C -1.669 174.299 175.800 0.281 0.000 1.407 199 F CA -2.184 55.935 58.000 0.198 0.000 1.145 199 F CB 1.587 40.743 39.000 0.260 0.000 1.440 199 F HN -0.133 nan 8.300 nan 0.000 0.580 200 P HA -0.072 nan 4.420 nan 0.000 0.222 200 P C 0.298 177.864 177.300 0.444 0.000 1.153 200 P CA 1.206 64.461 63.100 0.258 0.000 0.798 200 P CB 0.493 32.256 31.700 0.105 0.000 0.796 201 N N 0.077 119.002 118.700 0.374 0.000 2.321 201 N HA 0.237 4.976 4.740 -0.000 0.000 0.242 201 N C 0.299 175.973 175.510 0.274 0.000 1.141 201 N CA 0.320 53.548 53.050 0.297 0.000 0.864 201 N CB 0.572 39.179 38.487 0.200 0.000 1.100 201 N HN 0.190 nan 8.380 nan 0.000 0.510 202 S N 0.043 115.950 115.700 0.346 0.000 2.626 202 S HA 0.372 4.842 4.470 -0.000 0.000 0.275 202 S C 0.324 174.885 174.600 -0.066 0.000 1.175 202 S CA -0.596 57.702 58.200 0.163 0.000 0.982 202 S CB 1.108 64.415 63.200 0.179 0.000 1.093 202 S HN 0.024 nan 8.310 nan 0.000 0.472 203 E N 0.493 120.466 120.200 -0.378 0.000 2.452 203 E HA 0.136 4.486 4.350 -0.000 0.000 0.197 203 E C -0.900 175.262 176.600 -0.730 0.000 1.022 203 E CA 0.322 56.125 56.400 -0.996 0.000 0.890 203 E CB 0.385 29.507 29.700 -0.964 0.000 0.918 203 E HN 0.744 nan 8.360 nan 0.000 0.496 204 W N 0.702 121.834 121.300 -0.280 0.000 2.844 204 W HA 0.459 5.118 4.660 -0.000 0.000 0.340 204 W C -0.538 175.858 176.519 -0.205 0.000 1.093 204 W CA -0.890 56.336 57.345 -0.198 0.000 1.212 204 W CB 1.275 30.648 29.460 -0.146 0.000 1.422 204 W HN -0.310 nan 8.180 nan 0.000 0.515 205 V N -0.359 119.561 119.914 0.010 0.000 3.159 205 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 205 V C -0.988 175.075 176.094 -0.051 0.000 1.190 205 V CA -1.259 60.964 62.300 -0.128 0.000 1.037 205 V CB 2.078 33.659 31.823 -0.404 0.000 1.060 205 V HN 0.549 nan 8.190 nan 0.000 0.437 206 N N 1.104 119.769 118.700 -0.058 0.000 2.425 206 N HA 0.577 5.317 4.740 -0.000 0.000 0.268 206 N C -0.590 174.835 175.510 -0.143 0.000 0.991 206 N CA -0.180 52.847 53.050 -0.039 0.000 0.931 206 N CB 1.998 40.489 38.487 0.007 0.000 1.130 206 N HN 0.665 nan 8.380 nan 0.000 0.493 207 V N 1.078 120.901 119.914 -0.151 0.000 2.686 207 V HA 0.770 4.890 4.120 -0.000 0.000 0.295 207 V C 0.979 176.902 176.094 -0.287 0.000 1.057 207 V CA -0.192 61.945 62.300 -0.271 0.000 1.012 207 V CB 1.265 32.966 31.823 -0.204 0.000 1.006 207 V HN 0.837 nan 8.190 nan 0.000 0.477 208 G N 3.051 111.394 108.800 -0.761 0.000 2.506 208 G HA2 0.606 4.566 3.960 -0.000 0.000 0.292 208 G HA3 0.606 4.566 3.960 -0.000 0.000 0.292 208 G C -2.025 172.267 174.900 -1.014 0.000 1.425 208 G CA -0.791 43.806 45.100 -0.838 0.000 0.788 208 G HN 0.572 nan 8.290 nan 0.000 0.490 209 L N 0.717 121.593 121.223 -0.579 0.000 2.385 209 L HA 0.785 5.125 4.340 -0.000 0.000 0.273 209 L C -0.017 176.862 176.870 0.016 0.000 0.990 209 L CA -0.824 53.787 54.840 -0.381 0.000 0.821 209 L CB 2.196 43.844 42.059 -0.686 0.000 1.279 209 L HN 0.602 nan 8.230 nan 0.000 0.412 210 S N 1.911 117.669 115.700 0.097 0.000 2.569 210 S HA 0.962 5.432 4.470 -0.000 0.000 0.280 210 S C -1.398 173.137 174.600 -0.108 0.000 1.111 210 S CA -0.193 58.023 58.200 0.027 0.000 0.887 210 S CB 2.083 65.270 63.200 -0.023 0.000 1.095 210 S HN 0.794 nan 8.310 nan 0.000 0.476 211 A N 1.610 124.330 122.820 -0.167 0.000 2.604 211 A HA 0.862 5.182 4.320 -0.000 0.000 0.295 211 A C -0.667 176.786 177.584 -0.217 0.000 1.067 211 A CA -0.421 51.422 52.037 -0.323 0.000 0.683 211 A CB 1.373 20.036 19.000 -0.561 0.000 1.281 211 A HN 1.389 nan 8.150 nan 0.000 0.407 212 T N -1.250 113.171 114.554 -0.223 0.000 2.923 212 T HA 0.778 5.128 4.350 -0.000 0.000 0.311 212 T C -0.172 174.601 174.700 0.121 0.000 1.183 212 T CA 0.021 62.110 62.100 -0.018 0.000 1.020 212 T CB 1.288 70.165 68.868 0.015 0.000 1.165 212 T HN 1.704 nan 8.240 nan 0.000 0.482 213 T N -0.311 114.335 114.554 0.153 0.000 2.944 213 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 213 T C 1.017 175.804 174.700 0.144 0.000 1.010 213 T CA -0.394 61.817 62.100 0.185 0.000 1.025 213 T CB 0.923 69.890 68.868 0.165 0.000 1.079 213 T HN 1.121 nan 8.240 nan 0.000 0.516 214 G N -0.571 108.305 108.800 0.126 0.000 2.732 214 G HA2 0.197 4.157 3.960 -0.000 0.000 0.244 214 G HA3 0.197 4.157 3.960 -0.000 0.000 0.244 214 G C -0.331 174.693 174.900 0.206 0.000 1.226 214 G CA -0.368 44.784 45.100 0.086 0.000 0.860 214 G HN 0.782 nan 8.290 nan 0.000 0.583 215 Y N -0.345 119.929 120.300 -0.044 0.000 2.490 215 Y HA 0.164 4.714 4.550 -0.000 0.000 0.281 215 Y C 1.548 177.418 175.900 -0.049 0.000 1.174 215 Y CA 0.473 58.597 58.100 0.039 0.000 1.295 215 Y CB 0.211 38.650 38.460 -0.035 0.000 1.062 215 Y HN 0.377 nan 8.280 nan 0.000 0.522 216 Q N -0.386 119.362 119.800 -0.087 0.000 2.423 216 Q HA 0.478 4.818 4.340 -0.000 0.000 0.278 216 Q C -0.231 175.361 176.000 -0.679 0.000 1.097 216 Q CA -1.056 54.519 55.803 -0.380 0.000 0.809 216 Q CB 1.346 29.956 28.738 -0.214 0.000 1.391 216 Q HN 0.065 nan 8.270 nan 0.000 0.428 217 K N 1.451 121.200 120.400 -1.085 0.000 2.489 217 K HA -0.024 4.295 4.320 -0.000 0.000 0.278 217 K C 0.495 176.875 176.600 -0.367 0.000 1.000 217 K CA 0.403 56.095 56.287 -0.991 0.000 1.012 217 K CB -0.476 31.424 32.500 -1.000 0.000 0.903 217 K HN 0.822 nan 8.250 nan 0.000 0.485 218 N N -1.574 117.055 118.700 -0.118 0.000 2.863 218 N HA -0.169 4.571 4.740 -0.000 0.000 0.245 218 N C 0.193 175.742 175.510 0.064 0.000 1.001 218 N CA 1.277 54.325 53.050 -0.003 0.000 0.901 218 N CB -1.446 36.904 38.487 -0.229 0.000 1.124 218 N HN 1.187 nan 8.380 nan 0.000 0.582 219 A N 0.498 123.330 122.820 0.021 0.000 3.126 219 A HA 0.521 4.841 4.320 -0.000 0.000 0.268 219 A C 0.685 178.330 177.584 0.102 0.000 1.605 219 A CA -0.052 52.014 52.037 0.049 0.000 1.305 219 A CB -0.158 18.819 19.000 -0.039 0.000 1.160 219 A HN 0.266 nan 8.150 nan 0.000 0.609 220 V N -1.695 118.307 119.914 0.147 0.000 3.167 220 V HA 0.959 5.079 4.120 -0.000 0.000 0.310 220 V C -0.785 175.347 176.094 0.063 0.000 1.207 220 V CA -0.805 61.571 62.300 0.126 0.000 1.059 220 V CB 1.803 33.716 31.823 0.150 0.000 1.079 220 V HN 0.767 nan 8.190 nan 0.000 0.446 221 E N -0.280 119.893 120.200 -0.044 0.000 2.429 221 E HA 0.540 4.889 4.350 -0.000 0.000 0.280 221 E C -1.192 175.166 176.600 -0.404 0.000 1.068 221 E CA -0.594 55.702 56.400 -0.174 0.000 0.837 221 E CB 1.810 31.434 29.700 -0.127 0.000 1.357 221 E HN 1.022 nan 8.360 nan 0.000 0.455 222 T N -1.256 113.074 114.554 -0.374 0.000 2.922 222 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 222 T C -0.656 173.727 174.700 -0.529 0.000 1.005 222 T CA -0.554 61.328 62.100 -0.362 0.000 1.061 222 T CB 0.628 69.408 68.868 -0.146 0.000 1.007 222 T HN 0.555 nan 8.240 nan 0.000 0.502 223 H N 0.456 119.516 119.070 -0.017 0.000 2.854 223 H HA 0.429 4.984 4.556 -0.001 0.000 0.275 223 H C -0.626 174.677 175.328 -0.041 0.000 1.198 223 H CA -0.590 55.431 56.048 -0.045 0.000 1.489 223 H CB 0.767 30.483 29.762 -0.076 0.000 1.519 223 H HN 0.649 nan 8.280 nan 0.000 0.503 224 E N 2.914 123.170 120.200 0.093 0.000 2.179 224 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 224 E C -0.483 176.185 176.600 0.113 0.000 0.945 224 E CA -0.919 55.522 56.400 0.067 0.000 0.792 224 E CB 1.936 31.679 29.700 0.071 0.000 1.125 224 E HN 0.357 nan 8.360 nan 0.000 0.397 225 I N 4.751 125.343 120.570 0.037 0.000 2.354 225 I HA 0.179 4.348 4.170 -0.000 0.000 0.286 225 I C 0.922 177.185 176.117 0.243 0.000 1.007 225 I CA -0.112 61.253 61.300 0.108 0.000 1.167 225 I CB 0.819 38.771 38.000 -0.079 0.000 1.320 225 I HN 0.675 nan 8.210 nan 0.000 0.458 226 I N 3.449 124.216 120.570 0.328 0.000 2.277 226 I HA -0.101 4.068 4.170 -0.000 0.000 0.243 226 I C 0.831 177.230 176.117 0.471 0.000 1.094 226 I CA 0.941 62.453 61.300 0.353 0.000 1.393 226 I CB 0.055 38.197 38.000 0.237 0.000 1.078 226 I HN 0.670 nan 8.210 nan 0.000 0.417 227 S N -1.523 114.465 115.700 0.480 0.000 2.579 227 S HA 0.505 4.975 4.470 -0.000 0.000 0.272 227 S C -1.751 173.232 174.600 0.639 0.000 1.141 227 S CA -0.688 57.762 58.200 0.417 0.000 0.843 227 S CB 2.453 65.812 63.200 0.264 0.000 1.122 227 S HN 0.258 nan 8.310 nan 0.000 0.468 228 W N 2.542 124.066 121.300 0.373 0.000 3.423 228 W HA 0.618 5.278 4.660 -0.000 0.000 0.330 228 W C -1.183 175.636 176.519 0.499 0.000 1.102 228 W CA -0.461 57.203 57.345 0.532 0.000 1.261 228 W CB 1.364 31.234 29.460 0.683 0.000 1.283 228 W HN 1.132 nan 8.180 nan 0.000 0.447 229 S N 4.859 120.776 115.700 0.361 0.000 2.566 229 S HA 0.913 5.383 4.470 -0.000 0.000 0.298 229 S C -1.419 173.047 174.600 -0.224 0.000 1.083 229 S CA -0.539 57.623 58.200 -0.064 0.000 0.978 229 S CB 2.748 65.927 63.200 -0.035 0.000 1.073 229 S HN 0.695 nan 8.310 nan 0.000 0.491 230 F N 0.528 119.931 119.950 -0.912 0.000 2.654 230 F HA 0.714 5.241 4.527 -0.001 0.000 0.308 230 F C -1.190 174.169 175.800 -0.734 0.000 1.108 230 F CA 0.023 57.512 58.000 -0.852 0.000 0.957 230 F CB 1.959 40.131 39.000 -1.381 0.000 1.309 230 F HN 0.964 nan 8.300 nan 0.000 0.446 231 T N 2.814 116.712 114.554 -1.093 0.000 3.578 231 T HA 0.543 4.893 4.350 -0.000 0.000 0.343 231 T C -1.611 172.693 174.700 -0.660 0.000 1.126 231 T CA -0.056 61.656 62.100 -0.646 0.000 1.092 231 T CB 0.492 69.143 68.868 -0.361 0.000 1.160 231 T HN 1.177 nan 8.240 nan 0.000 0.469 232 S N 3.097 118.603 115.700 -0.324 0.000 2.593 232 S HA 0.810 5.279 4.470 -0.000 0.000 0.297 232 S C -0.313 174.267 174.600 -0.034 0.000 1.112 232 S CA -0.708 57.436 58.200 -0.094 0.000 1.043 232 S CB 1.942 65.210 63.200 0.115 0.000 1.054 232 S HN 0.870 nan 8.310 nan 0.000 0.516 233 S N 2.421 118.123 115.700 0.002 0.000 2.664 233 S HA 0.455 4.925 4.470 -0.000 0.000 0.262 233 S C -0.673 173.936 174.600 0.014 0.000 1.229 233 S CA -0.721 57.473 58.200 -0.010 0.000 1.151 233 S CB -0.041 63.137 63.200 -0.038 0.000 1.054 233 S HN 0.760 nan 8.310 nan 0.000 0.483 234 L N 0.000 121.229 121.223 0.010 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.847 54.840 0.012 0.000 0.813 234 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502