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 3gpt_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.972 174.900 0.120 0.000 0.946 4 G CA 0.000 45.137 45.100 0.062 0.000 0.502 5 S N -0.604 115.167 115.700 0.119 0.000 2.425 5 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 5 S C 2.149 176.840 174.600 0.152 0.000 1.024 5 S CA 0.792 59.111 58.200 0.199 0.000 0.951 5 S CB -0.130 63.142 63.200 0.120 0.000 0.796 5 S HN 0.568 nan 8.310 nan 0.000 0.498 6 R N 1.964 122.495 120.500 0.052 0.000 2.178 6 R HA -0.205 4.135 4.340 -0.000 0.000 0.257 6 R C 2.371 178.636 176.300 -0.059 0.000 1.163 6 R CA 1.530 57.632 56.100 0.004 0.000 0.981 6 R CB -0.313 29.979 30.300 -0.013 0.000 0.878 6 R HN 0.328 nan 8.270 nan 0.000 0.454 7 R N -0.368 120.034 120.500 -0.164 0.000 2.117 7 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 7 R C 0.971 176.983 176.300 -0.481 0.000 1.143 7 R CA 1.961 57.818 56.100 -0.405 0.000 0.968 7 R CB -0.179 29.703 30.300 -0.697 0.000 0.863 7 R HN 0.377 nan 8.270 nan 0.000 0.444 8 Y N -0.484 119.810 120.300 -0.010 0.000 2.468 8 Y HA 0.197 4.747 4.550 -0.000 0.000 0.268 8 Y C -0.132 175.760 175.900 -0.014 0.000 1.177 8 Y CA -0.754 57.339 58.100 -0.012 0.000 1.265 8 Y CB 0.121 38.575 38.460 -0.010 0.000 1.103 8 Y HN -0.037 nan 8.280 nan 0.000 0.522 9 D N -0.081 120.365 120.400 0.076 0.000 2.325 9 D HA 0.092 4.732 4.640 -0.000 0.000 0.251 9 D C 0.795 177.104 176.300 0.014 0.000 1.196 9 D CA 0.263 54.291 54.000 0.045 0.000 0.866 9 D CB 1.342 42.159 40.800 0.027 0.000 1.101 9 D HN 0.014 nan 8.370 nan 0.000 0.476 10 S N 3.199 118.908 115.700 0.015 0.000 2.481 10 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 10 S C 0.351 174.939 174.600 -0.020 0.000 0.996 10 S CA 0.088 58.285 58.200 -0.005 0.000 0.942 10 S CB -0.226 62.977 63.200 0.004 0.000 0.768 10 S HN 0.657 nan 8.310 nan 0.000 0.520 11 R N 0.856 121.349 120.500 -0.010 0.000 3.084 11 R HA -0.120 4.220 4.340 -0.000 0.000 0.258 11 R C 0.825 177.118 176.300 -0.012 0.000 0.914 11 R CA 0.690 56.783 56.100 -0.011 0.000 0.646 11 R CB -2.614 27.679 30.300 -0.010 0.000 1.330 11 R HN 0.585 nan 8.270 nan 0.000 0.465 12 T N -3.486 111.059 114.554 -0.014 0.000 3.077 12 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 12 T C 1.043 175.724 174.700 -0.033 0.000 1.146 12 T CA 1.192 63.283 62.100 -0.015 0.000 1.091 12 T CB -0.091 68.768 68.868 -0.015 0.000 0.892 12 T HN 0.605 nan 8.240 nan 0.000 0.533 13 T N -2.421 112.104 114.554 -0.049 0.000 2.930 13 T HA 0.634 4.984 4.350 -0.000 0.000 0.290 13 T C -0.454 174.163 174.700 -0.138 0.000 1.052 13 T CA -0.731 61.307 62.100 -0.104 0.000 1.017 13 T CB 2.193 70.992 68.868 -0.115 0.000 1.137 13 T HN 0.235 nan 8.240 nan 0.000 0.511 14 Y N -1.048 119.142 120.300 -0.183 0.000 2.917 14 Y HA 0.113 4.663 4.550 0.000 0.000 0.464 14 Y C -1.062 174.723 175.900 -0.192 0.000 1.230 14 Y CA -0.463 57.557 58.100 -0.134 0.000 2.391 14 Y CB -1.095 37.321 38.460 -0.074 0.000 1.369 14 Y HN 0.859 nan 8.280 nan 0.000 0.632 15 F N 0.029 119.991 119.950 0.019 0.000 2.631 15 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 15 F C -0.063 175.656 175.800 -0.136 0.000 1.097 15 F CA -0.551 57.395 58.000 -0.089 0.000 0.952 15 F CB 1.931 40.896 39.000 -0.058 0.000 1.307 15 F HN 0.301 nan 8.300 nan 0.000 0.450 16 S N 1.117 116.715 115.700 -0.170 0.000 2.669 16 S HA 0.492 4.962 4.470 -0.000 0.000 0.270 16 S C -2.271 172.311 174.600 -0.031 0.000 1.225 16 S CA -1.162 56.851 58.200 -0.312 0.000 0.991 16 S CB 1.638 64.445 63.200 -0.655 0.000 0.987 16 S HN 0.374 nan 8.310 nan 0.000 0.552 17 P HA 0.013 nan 4.420 nan 0.000 0.225 17 P C 0.384 177.664 177.300 -0.032 0.000 1.148 17 P CA 0.951 64.061 63.100 0.015 0.000 0.779 17 P CB -0.016 31.709 31.700 0.041 0.000 0.780 18 E N -1.825 118.345 120.200 -0.051 0.000 2.479 18 E HA 0.211 4.561 4.350 -0.000 0.000 0.193 18 E C 1.642 178.188 176.600 -0.090 0.000 1.049 18 E CA 0.622 56.986 56.400 -0.062 0.000 0.870 18 E CB -0.728 28.944 29.700 -0.047 0.000 0.944 18 E HN 0.119 nan 8.360 nan 0.000 0.492 19 G N 0.588 109.323 108.800 -0.108 0.000 2.328 19 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.256 19 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.256 19 G C 0.778 175.706 174.900 0.046 0.000 1.014 19 G CA 0.184 45.185 45.100 -0.164 0.000 0.620 19 G HN 0.627 nan 8.290 nan 0.000 0.530 20 A N 0.131 122.955 122.820 0.007 0.000 2.552 20 A HA 0.544 4.864 4.320 -0.000 0.000 0.241 20 A C 1.705 179.297 177.584 0.013 0.000 1.103 20 A CA 0.779 52.823 52.037 0.012 0.000 0.789 20 A CB 0.012 19.022 19.000 0.016 0.000 1.050 20 A HN 1.295 nan 8.150 nan 0.000 0.515 21 V N 0.250 120.132 119.914 -0.054 0.000 4.156 21 V HA -0.220 3.900 4.120 -0.000 0.000 0.266 21 V C 1.765 177.936 176.094 0.129 0.000 0.846 21 V CA 1.733 64.009 62.300 -0.039 0.000 0.872 21 V CB -1.268 30.480 31.823 -0.125 0.000 1.145 21 V HN 0.928 nan 8.190 nan 0.000 0.401 22 Y N -0.111 120.022 120.300 -0.277 0.000 2.066 22 Y HA -0.384 4.166 4.550 -0.000 0.000 0.235 22 Y C 2.687 178.127 175.900 -0.767 0.000 1.262 22 Y CA 2.556 60.300 58.100 -0.593 0.000 1.032 22 Y CB -1.010 37.188 38.460 -0.437 0.000 0.832 22 Y HN 0.417 nan 8.280 nan 0.000 0.520 23 Q N -0.303 119.370 119.800 -0.211 0.000 2.152 23 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 23 Q C 2.545 178.502 176.000 -0.072 0.000 0.985 23 Q CA 1.654 57.390 55.803 -0.110 0.000 0.863 23 Q CB -0.955 27.769 28.738 -0.023 0.000 0.904 23 Q HN 0.483 nan 8.270 nan 0.000 0.422 24 V N 1.618 121.479 119.914 -0.088 0.000 2.295 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 24 V C 2.280 178.360 176.094 -0.023 0.000 1.049 24 V CA 1.761 64.038 62.300 -0.038 0.000 1.024 24 V CB -0.453 31.347 31.823 -0.039 0.000 0.648 24 V HN 0.307 nan 8.190 nan 0.000 0.447 25 E N -0.348 119.804 120.200 -0.081 0.000 2.085 25 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 25 E C 2.171 178.867 176.600 0.159 0.000 0.994 25 E CA 1.523 57.918 56.400 -0.008 0.000 0.801 25 E CB -0.422 29.236 29.700 -0.070 0.000 0.743 25 E HN 0.690 nan 8.360 nan 0.000 0.453 26 Y N 0.415 120.748 120.300 0.055 0.000 2.373 26 Y HA 0.067 4.617 4.550 -0.000 0.000 0.293 26 Y C 2.377 178.297 175.900 0.033 0.000 1.129 26 Y CA 0.170 58.300 58.100 0.051 0.000 1.226 26 Y CB -1.157 37.340 38.460 0.062 0.000 1.000 26 Y HN 0.001 nan 8.280 nan 0.000 0.549 27 A N 0.121 123.040 122.820 0.165 0.000 1.898 27 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 27 A C 2.341 179.959 177.584 0.058 0.000 1.181 27 A CA 1.131 53.222 52.037 0.089 0.000 0.620 27 A CB -1.043 17.987 19.000 0.050 0.000 0.819 27 A HN 0.414 nan 8.150 nan 0.000 0.442 28 L N -0.712 120.542 121.223 0.051 0.000 2.083 28 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 28 L C 2.659 179.529 176.870 -0.001 0.000 1.083 28 L CA 1.769 56.619 54.840 0.016 0.000 0.752 28 L CB -0.402 41.667 42.059 0.018 0.000 0.899 28 L HN 0.514 nan 8.230 nan 0.000 0.433 29 E N -0.171 120.056 120.200 0.045 0.000 2.085 29 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 29 E C 2.291 178.887 176.600 -0.006 0.000 0.994 29 E CA 1.743 58.151 56.400 0.014 0.000 0.801 29 E CB -0.213 29.547 29.700 0.101 0.000 0.743 29 E HN 0.263 nan 8.360 nan 0.000 0.453 30 S N -0.598 115.149 115.700 0.078 0.000 2.368 30 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 30 S C 1.957 176.590 174.600 0.055 0.000 1.030 30 S CA 1.371 59.645 58.200 0.123 0.000 0.999 30 S CB -0.401 62.850 63.200 0.084 0.000 0.844 30 S HN 0.409 nan 8.310 nan 0.000 0.459 31 I N 2.163 122.725 120.570 -0.014 0.000 2.361 31 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 31 I C 2.543 178.601 176.117 -0.099 0.000 1.133 31 I CA 1.394 62.664 61.300 -0.050 0.000 1.413 31 I CB -0.885 37.077 38.000 -0.063 0.000 1.073 31 I HN 0.496 nan 8.210 nan 0.000 0.424 32 S N -0.110 115.476 115.700 -0.190 0.000 2.537 32 S HA -0.165 4.305 4.470 -0.000 0.000 0.240 32 S C 1.486 175.880 174.600 -0.344 0.000 0.981 32 S CA 0.869 58.900 58.200 -0.282 0.000 0.948 32 S CB -0.562 62.425 63.200 -0.355 0.000 0.759 32 S HN 0.503 nan 8.310 nan 0.000 0.531 33 H N 0.630 119.688 119.070 -0.021 0.000 2.652 33 H HA 0.564 5.120 4.556 -0.000 0.000 0.274 33 H C 0.805 176.119 175.328 -0.024 0.000 1.021 33 H CA 0.213 56.249 56.048 -0.020 0.000 1.187 33 H CB -0.027 29.725 29.762 -0.017 0.000 1.505 33 H HN 0.546 nan 8.280 nan 0.000 0.530 34 A N 0.922 123.765 122.820 0.038 0.000 2.316 34 A HA 0.516 4.836 4.320 -0.000 0.000 0.284 34 A C 0.983 178.563 177.584 -0.008 0.000 1.115 34 A CA -0.001 52.043 52.037 0.012 0.000 0.812 34 A CB 0.253 19.243 19.000 -0.017 0.000 1.064 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 1.414 110.210 108.800 -0.007 0.000 2.224 35 G HA2 0.351 4.311 3.960 -0.000 0.000 0.239 35 G HA3 0.351 4.311 3.960 -0.000 0.000 0.239 35 G C 0.339 175.221 174.900 -0.031 0.000 1.240 35 G CA 0.356 45.447 45.100 -0.015 0.000 0.896 35 G HN 0.787 nan 8.290 nan 0.000 0.496 36 T N 1.197 115.731 114.554 -0.034 0.000 2.930 36 T HA 0.460 4.810 4.350 -0.000 0.000 0.306 36 T C 0.607 175.273 174.700 -0.057 0.000 1.045 36 T CA 0.799 62.870 62.100 -0.050 0.000 1.134 36 T CB 1.162 70.002 68.868 -0.046 0.000 0.961 36 T HN 0.966 nan 8.240 nan 0.000 0.545 37 A N 3.321 126.096 122.820 -0.075 0.000 2.371 37 A HA 0.801 5.121 4.320 -0.000 0.000 0.311 37 A C -0.693 176.825 177.584 -0.110 0.000 1.068 37 A CA -0.766 51.218 52.037 -0.088 0.000 0.744 37 A CB 0.971 19.922 19.000 -0.081 0.000 1.239 37 A HN 0.815 nan 8.150 nan 0.000 0.435 38 I N 1.294 121.788 120.570 -0.126 0.000 2.608 38 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 38 I C 0.433 176.457 176.117 -0.155 0.000 1.049 38 I CA -0.705 60.514 61.300 -0.136 0.000 1.063 38 I CB 2.641 40.575 38.000 -0.110 0.000 1.248 38 I HN 0.756 nan 8.210 nan 0.000 0.424 39 G N 6.431 115.146 108.800 -0.142 0.000 2.609 39 G HA2 0.782 4.742 3.960 -0.000 0.000 0.308 39 G HA3 0.782 4.742 3.960 -0.000 0.000 0.308 39 G C -1.124 173.714 174.900 -0.103 0.000 1.369 39 G CA -0.311 44.719 45.100 -0.117 0.000 0.958 39 G HN 0.444 nan 8.290 nan 0.000 0.499 40 I N 2.956 123.478 120.570 -0.081 0.000 2.478 40 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 40 I C -0.316 175.800 176.117 -0.002 0.000 1.042 40 I CA -0.686 60.590 61.300 -0.041 0.000 1.067 40 I CB 2.405 40.413 38.000 0.013 0.000 1.233 40 I HN 0.263 nan 8.210 nan 0.000 0.431 41 M N 6.117 125.732 119.600 0.025 0.000 2.180 41 M HA 0.683 5.163 4.480 -0.000 0.000 0.350 41 M C -0.720 175.658 176.300 0.131 0.000 1.125 41 M CA -0.116 55.214 55.300 0.049 0.000 1.031 41 M CB 1.407 34.041 32.600 0.055 0.000 1.623 41 M HN 0.766 nan 8.290 nan 0.000 0.451 42 A N 3.163 125.993 122.820 0.016 0.000 2.282 42 A HA 0.616 4.936 4.320 -0.000 0.000 0.324 42 A C 0.866 178.436 177.584 -0.024 0.000 1.119 42 A CA -0.030 52.015 52.037 0.015 0.000 0.880 42 A CB 0.645 19.628 19.000 -0.029 0.000 1.294 42 A HN 0.940 nan 8.150 nan 0.000 0.493 43 S N -0.138 115.568 115.700 0.009 0.000 2.402 43 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 43 S C 0.550 175.189 174.600 0.065 0.000 1.021 43 S CA 1.483 59.720 58.200 0.062 0.000 0.974 43 S CB -0.309 62.924 63.200 0.055 0.000 0.800 43 S HN 0.778 nan 8.310 nan 0.000 0.484 44 D N 0.329 120.703 120.400 -0.042 0.000 2.559 44 D HA 0.493 5.133 4.640 -0.000 0.000 0.234 44 D C 0.651 176.754 176.300 -0.329 0.000 1.226 44 D CA 0.104 54.081 54.000 -0.039 0.000 0.830 44 D CB 0.143 40.955 40.800 0.020 0.000 1.028 44 D HN 0.566 nan 8.370 nan 0.000 0.492 45 G N -0.322 107.936 108.800 -0.904 0.000 2.359 45 G HA2 0.299 4.259 3.960 -0.000 0.000 0.293 45 G HA3 0.299 4.259 3.960 -0.000 0.000 0.293 45 G C -1.882 172.641 174.900 -0.628 0.000 1.300 45 G CA -1.002 43.470 45.100 -1.048 0.000 0.888 45 G HN 0.120 nan 8.290 nan 0.000 0.541 46 I N -0.339 120.045 120.570 -0.309 0.000 2.730 46 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 46 I C -0.396 175.671 176.117 -0.083 0.000 1.089 46 I CA -1.285 59.944 61.300 -0.118 0.000 1.041 46 I CB 2.339 40.342 38.000 0.004 0.000 1.235 46 I HN 0.334 nan 8.210 nan 0.000 0.423 47 V N 6.226 126.080 119.914 -0.100 0.000 2.495 47 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 47 V C -0.334 175.588 176.094 -0.287 0.000 1.031 47 V CA -0.532 61.652 62.300 -0.194 0.000 0.871 47 V CB 2.123 33.857 31.823 -0.150 0.000 0.988 47 V HN 0.450 nan 8.190 nan 0.000 0.432 48 L N 4.208 125.163 121.223 -0.447 0.000 2.356 48 L HA 0.901 5.241 4.340 -0.000 0.000 0.277 48 L C -0.138 176.295 176.870 -0.728 0.000 0.996 48 L CA -0.462 54.126 54.840 -0.421 0.000 0.822 48 L CB 1.902 43.805 42.059 -0.260 0.000 1.256 48 L HN 0.776 nan 8.230 nan 0.000 0.413 49 A N 3.129 125.609 122.820 -0.566 0.000 2.422 49 A HA 0.962 5.282 4.320 -0.000 0.000 0.302 49 A C -1.138 176.323 177.584 -0.205 0.000 1.041 49 A CA -0.355 51.367 52.037 -0.524 0.000 0.708 49 A CB 1.969 20.690 19.000 -0.464 0.000 1.257 49 A HN 0.754 nan 8.150 nan 0.000 0.414 50 A N 1.227 123.981 122.820 -0.110 0.000 2.539 50 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 50 A C -0.820 176.751 177.584 -0.020 0.000 1.073 50 A CA -0.438 51.561 52.037 -0.063 0.000 0.700 50 A CB 1.238 20.196 19.000 -0.071 0.000 1.296 50 A HN 0.844 nan 8.150 nan 0.000 0.405 51 E N 1.076 121.264 120.200 -0.020 0.000 2.174 51 E HA 0.363 4.713 4.350 -0.000 0.000 0.282 51 E C -0.436 176.153 176.600 -0.017 0.000 0.992 51 E CA -0.569 55.824 56.400 -0.010 0.000 0.803 51 E CB 0.665 30.360 29.700 -0.009 0.000 1.090 51 E HN 0.542 nan 8.360 nan 0.000 0.396 52 R N 3.546 124.034 120.500 -0.020 0.000 2.370 52 R HA 0.068 4.408 4.340 -0.000 0.000 0.309 52 R C 0.124 176.412 176.300 -0.020 0.000 1.059 52 R CA 0.033 56.119 56.100 -0.024 0.000 0.981 52 R CB 0.597 30.876 30.300 -0.036 0.000 0.972 52 R HN 0.311 nan 8.270 nan 0.000 0.437 53 K N 3.408 123.800 120.400 -0.013 0.000 2.297 53 K HA 0.106 4.426 4.320 -0.000 0.000 0.286 53 K C -0.613 175.980 176.600 -0.011 0.000 1.053 53 K CA -0.276 56.006 56.287 -0.009 0.000 0.940 53 K CB 0.650 33.150 32.500 -0.001 0.000 1.019 53 K HN 0.334 nan 8.250 nan 0.000 0.475 54 V N 2.096 122.002 119.914 -0.013 0.000 3.619 54 V HA -0.266 3.854 4.120 -0.000 0.000 0.515 54 V C -0.341 175.740 176.094 -0.022 0.000 0.682 54 V CA 1.249 63.540 62.300 -0.016 0.000 2.068 54 V CB -1.480 30.336 31.823 -0.012 0.000 2.485 54 V HN 1.130 nan 8.190 nan 0.000 0.512 55 T N 1.648 116.186 114.554 -0.026 0.000 2.843 55 T HA 0.853 5.203 4.350 -0.000 0.000 0.302 55 T C -0.623 174.059 174.700 -0.030 0.000 1.232 55 T CA -0.122 61.958 62.100 -0.034 0.000 1.009 55 T CB 2.227 71.063 68.868 -0.053 0.000 1.254 55 T HN 1.629 nan 8.240 nan 0.000 0.504 56 S N -1.009 114.673 115.700 -0.031 0.000 2.627 56 S HA 0.560 5.030 4.470 -0.000 0.000 0.283 56 S C 1.083 175.668 174.600 -0.026 0.000 1.127 56 S CA -0.273 57.913 58.200 -0.023 0.000 0.863 56 S CB 1.435 64.626 63.200 -0.016 0.000 1.121 56 S HN 0.796 nan 8.310 nan 0.000 0.479 57 T N 2.600 117.144 114.554 -0.017 0.000 2.788 57 T HA -0.038 4.311 4.350 -0.000 0.000 0.268 57 T C 1.383 176.077 174.700 -0.010 0.000 1.044 57 T CA 1.212 63.304 62.100 -0.013 0.000 1.139 57 T CB -0.249 68.617 68.868 -0.004 0.000 0.867 57 T HN 0.380 nan 8.240 nan 0.000 0.454 58 L N 0.320 121.538 121.223 -0.008 0.000 2.492 58 L HA 0.321 4.661 4.340 -0.000 0.000 0.223 58 L C 0.649 177.515 176.870 -0.006 0.000 1.132 58 L CA 0.070 54.908 54.840 -0.004 0.000 0.850 58 L CB -1.372 40.686 42.059 -0.002 0.000 0.966 58 L HN 0.266 nan 8.230 nan 0.000 0.454 59 L N 0.787 122.002 121.223 -0.014 0.000 2.490 59 L HA 0.032 4.372 4.340 -0.000 0.000 0.274 59 L C 0.554 177.416 176.870 -0.014 0.000 1.201 59 L CA 0.209 55.040 54.840 -0.015 0.000 0.869 59 L CB 0.192 42.236 42.059 -0.025 0.000 1.123 59 L HN 0.102 nan 8.230 nan 0.000 0.484 60 E N 3.398 123.594 120.200 -0.006 0.000 1.941 60 E HA 0.066 4.416 4.350 -0.000 0.000 0.275 60 E C 0.570 177.168 176.600 -0.005 0.000 1.113 60 E CA 0.439 56.839 56.400 -0.000 0.000 0.878 60 E CB 0.558 30.262 29.700 0.007 0.000 1.070 60 E HN 0.712 nan 8.360 nan 0.000 0.399 61 Q N 2.836 122.629 119.800 -0.011 0.000 2.172 61 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 61 Q C 0.089 176.094 176.000 0.007 0.000 0.964 61 Q CA 1.066 56.858 55.803 -0.017 0.000 0.855 61 Q CB 0.281 28.989 28.738 -0.050 0.000 0.918 61 Q HN 0.568 nan 8.270 nan 0.000 0.444 62 D N 0.876 121.290 120.400 0.024 0.000 2.408 62 D HA -0.023 4.617 4.640 -0.000 0.000 0.248 62 D C -0.020 176.295 176.300 0.024 0.000 1.122 62 D CA 0.422 54.442 54.000 0.034 0.000 0.964 62 D CB -0.261 40.562 40.800 0.038 0.000 0.884 62 D HN 0.083 nan 8.370 nan 0.000 0.524 63 S N -0.941 114.759 115.700 -0.000 0.000 3.563 63 S HA -0.209 4.261 4.470 -0.000 0.000 0.852 63 S C -0.327 174.250 174.600 -0.039 0.000 1.269 63 S CA 0.686 58.879 58.200 -0.012 0.000 0.817 63 S CB -0.064 63.126 63.200 -0.016 0.000 0.476 63 S HN 0.279 nan 8.310 nan 0.000 0.318 64 T N 2.996 117.513 114.554 -0.061 0.000 3.933 64 T HA 0.454 4.804 4.350 -0.000 0.000 0.357 64 T C 0.032 174.643 174.700 -0.148 0.000 1.077 64 T CA -0.061 61.940 62.100 -0.165 0.000 1.082 64 T CB 1.228 69.946 68.868 -0.249 0.000 1.158 64 T HN 0.774 nan 8.240 nan 0.000 0.472 65 E N 1.216 121.334 120.200 -0.137 0.000 2.702 65 E HA 0.324 4.674 4.350 -0.000 0.000 0.225 65 E C 0.749 177.372 176.600 0.039 0.000 0.942 65 E CA -0.482 55.924 56.400 0.011 0.000 1.210 65 E CB 0.536 30.251 29.700 0.025 0.000 1.143 65 E HN 0.384 nan 8.360 nan 0.000 0.544 66 K N -0.059 120.273 120.400 -0.113 0.000 2.585 66 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 66 K C -0.472 176.087 176.600 -0.068 0.000 1.504 66 K CA -0.259 56.015 56.287 -0.022 0.000 1.029 66 K CB 1.102 33.581 32.500 -0.034 0.000 1.332 66 K HN -0.068 nan 8.250 nan 0.000 0.569 67 L N 1.892 122.945 121.223 -0.284 0.000 2.298 67 L HA 0.399 4.739 4.340 -0.000 0.000 0.284 67 L C -1.218 175.413 176.870 -0.400 0.000 1.013 67 L CA -0.479 54.227 54.840 -0.223 0.000 0.824 67 L CB 0.541 42.500 42.059 -0.166 0.000 1.221 67 L HN 0.009 nan 8.230 nan 0.000 0.418 68 Y N 1.899 122.190 120.300 -0.014 0.000 2.425 68 Y HA 0.443 4.993 4.550 -0.000 0.000 0.344 68 Y C 0.195 176.078 175.900 -0.027 0.000 0.969 68 Y CA -0.883 57.208 58.100 -0.014 0.000 1.052 68 Y CB 2.055 40.509 38.460 -0.011 0.000 1.215 68 Y HN 0.368 nan 8.280 nan 0.000 0.451 69 K N 3.284 123.768 120.400 0.140 0.000 2.276 69 K HA 0.353 4.673 4.320 -0.000 0.000 0.285 69 K C -0.011 176.631 176.600 0.069 0.000 1.062 69 K CA -0.027 56.305 56.287 0.076 0.000 0.918 69 K CB 0.473 33.004 32.500 0.053 0.000 1.055 69 K HN 0.845 nan 8.250 nan 0.000 0.477 70 L N 2.648 123.894 121.223 0.038 0.000 2.286 70 L HA 0.172 4.512 4.340 -0.000 0.000 0.203 70 L C 1.066 177.945 176.870 0.015 0.000 1.068 70 L CA 0.341 55.187 54.840 0.010 0.000 0.811 70 L CB 0.026 42.076 42.059 -0.014 0.000 0.989 70 L HN 0.718 nan 8.230 nan 0.000 0.467 71 N N -1.512 117.203 118.700 0.024 0.000 3.102 71 N HA 0.112 4.852 4.740 -0.000 0.000 0.299 71 N C -0.569 174.964 175.510 0.039 0.000 1.482 71 N CA -0.648 52.418 53.050 0.027 0.000 0.785 71 N CB 1.906 40.404 38.487 0.018 0.000 1.680 71 N HN -0.186 nan 8.380 nan 0.000 0.594 72 D N 0.159 120.586 120.400 0.046 0.000 2.349 72 D HA 0.086 4.726 4.640 -0.000 0.000 0.215 72 D C 0.194 176.532 176.300 0.064 0.000 1.016 72 D CA 1.013 55.046 54.000 0.054 0.000 0.870 72 D CB 0.409 41.247 40.800 0.063 0.000 0.917 72 D HN 0.349 nan 8.370 nan 0.000 0.524 73 K N -0.427 120.016 120.400 0.072 0.000 2.438 73 K HA 0.302 4.622 4.320 -0.000 0.000 0.206 73 K C 0.256 176.922 176.600 0.110 0.000 1.081 73 K CA 0.080 56.430 56.287 0.106 0.000 1.053 73 K CB 2.015 34.592 32.500 0.128 0.000 0.908 73 K HN -0.011 nan 8.250 nan 0.000 0.556 74 I N 0.770 121.387 120.570 0.078 0.000 2.686 74 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 74 I C -1.121 175.036 176.117 0.067 0.000 1.114 74 I CA -1.033 60.317 61.300 0.085 0.000 1.038 74 I CB 2.255 40.291 38.000 0.060 0.000 1.238 74 I HN -0.111 nan 8.210 nan 0.000 0.420 75 A N 4.643 127.509 122.820 0.076 0.000 2.566 75 A HA 0.948 5.268 4.320 -0.000 0.000 0.292 75 A C -1.196 176.405 177.584 0.027 0.000 1.112 75 A CA -0.655 51.408 52.037 0.045 0.000 0.707 75 A CB 2.089 21.105 19.000 0.027 0.000 1.302 75 A HN 0.650 nan 8.150 nan 0.000 0.409 76 V N -2.455 117.453 119.914 -0.010 0.000 2.962 76 V HA 0.968 5.088 4.120 -0.000 0.000 0.313 76 V C -0.057 176.052 176.094 0.025 0.000 1.099 76 V CA -0.460 61.792 62.300 -0.080 0.000 0.971 76 V CB 1.274 32.897 31.823 -0.333 0.000 1.028 76 V HN 2.055 nan 8.190 nan 0.000 0.430 77 A N 2.469 125.300 122.820 0.018 0.000 2.318 77 A HA 0.877 5.197 4.320 -0.000 0.000 0.324 77 A C -0.564 177.082 177.584 0.104 0.000 1.170 77 A CA -0.695 51.361 52.037 0.033 0.000 0.810 77 A CB 1.508 20.482 19.000 -0.045 0.000 1.198 77 A HN 1.227 nan 8.150 nan 0.000 0.484 78 V N 1.193 121.180 119.914 0.122 0.000 2.532 78 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 78 V C 0.383 176.452 176.094 -0.041 0.000 1.041 78 V CA -0.028 62.306 62.300 0.056 0.000 0.926 78 V CB 1.556 33.474 31.823 0.159 0.000 0.992 78 V HN 1.250 nan 8.190 nan 0.000 0.457 79 A N 3.207 125.948 122.820 -0.132 0.000 2.457 79 A HA 0.927 5.247 4.320 -0.000 0.000 0.283 79 A C 0.122 177.625 177.584 -0.134 0.000 1.166 79 A CA 0.269 52.242 52.037 -0.108 0.000 0.740 79 A CB 1.031 19.968 19.000 -0.104 0.000 1.181 79 A HN 1.719 nan 8.150 nan 0.000 0.446 80 G N 0.672 109.420 108.800 -0.087 0.000 2.291 80 G HA2 0.339 4.299 3.960 -0.000 0.000 0.249 80 G HA3 0.339 4.299 3.960 -0.000 0.000 0.249 80 G C -1.441 173.432 174.900 -0.046 0.000 1.340 80 G CA -0.978 44.077 45.100 -0.075 0.000 1.017 80 G HN 0.793 nan 8.290 nan 0.000 0.470 81 L N 2.387 123.586 121.223 -0.039 0.000 2.456 81 L HA 0.271 4.611 4.340 -0.000 0.000 0.277 81 L C 2.196 179.058 176.870 -0.014 0.000 1.124 81 L CA 0.925 55.757 54.840 -0.013 0.000 0.880 81 L CB -0.376 41.683 42.059 -0.001 0.000 1.192 81 L HN 0.761 nan 8.230 nan 0.000 0.463 82 T N 2.488 117.047 114.554 0.009 0.000 2.684 82 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 82 T C 1.883 176.591 174.700 0.013 0.000 1.036 82 T CA 1.744 63.862 62.100 0.030 0.000 1.148 82 T CB 0.143 69.053 68.868 0.070 0.000 0.863 82 T HN 0.730 nan 8.240 nan 0.000 0.436 83 A N 1.889 124.721 122.820 0.020 0.000 1.908 83 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 83 A C 2.106 179.711 177.584 0.035 0.000 1.181 83 A CA 1.910 53.961 52.037 0.023 0.000 0.627 83 A CB -0.705 18.311 19.000 0.027 0.000 0.818 83 A HN 0.368 nan 8.150 nan 0.000 0.445 84 D N -0.015 120.417 120.400 0.054 0.000 2.117 84 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 84 D C 2.271 178.602 176.300 0.053 0.000 0.987 84 D CA 1.529 55.617 54.000 0.146 0.000 0.829 84 D CB -0.464 40.445 40.800 0.181 0.000 0.961 84 D HN 0.408 nan 8.370 nan 0.000 0.460 85 A N 1.172 123.973 122.820 -0.031 0.000 1.892 85 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 85 A C 2.023 179.566 177.584 -0.069 0.000 1.188 85 A CA 1.654 53.659 52.037 -0.052 0.000 0.631 85 A CB -0.614 18.338 19.000 -0.081 0.000 0.822 85 A HN 0.209 nan 8.150 nan 0.000 0.447 86 E N -0.474 119.645 120.200 -0.135 0.000 2.118 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 86 E C 1.930 178.469 176.600 -0.102 0.000 0.992 86 E CA 1.059 57.350 56.400 -0.181 0.000 0.804 86 E CB -0.286 29.342 29.700 -0.121 0.000 0.741 86 E HN 0.558 nan 8.360 nan 0.000 0.458 87 I N 1.135 121.677 120.570 -0.047 0.000 2.179 87 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 87 I C 2.479 178.529 176.117 -0.112 0.000 1.088 87 I CA 1.297 62.580 61.300 -0.028 0.000 1.357 87 I CB -1.021 37.029 38.000 0.084 0.000 1.051 87 I HN 0.158 nan 8.210 nan 0.000 0.409 88 L N 0.007 121.112 121.223 -0.197 0.000 2.093 88 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 88 L C 2.591 179.369 176.870 -0.155 0.000 1.085 88 L CA 1.176 55.882 54.840 -0.223 0.000 0.755 88 L CB -0.439 41.508 42.059 -0.186 0.000 0.904 88 L HN 0.142 nan 8.230 nan 0.000 0.435 89 I N 0.213 120.694 120.570 -0.148 0.000 2.226 89 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 89 I C 2.340 178.379 176.117 -0.131 0.000 1.100 89 I CA 1.579 62.757 61.300 -0.204 0.000 1.374 89 I CB -0.351 37.475 38.000 -0.290 0.000 1.057 89 I HN 0.359 nan 8.210 nan 0.000 0.413 90 N N 0.440 119.080 118.700 -0.101 0.000 2.120 90 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 90 N C 1.924 177.414 175.510 -0.033 0.000 1.024 90 N CA 2.260 55.278 53.050 -0.053 0.000 0.852 90 N CB -0.167 38.300 38.487 -0.033 0.000 1.003 90 N HN 0.414 nan 8.380 nan 0.000 0.424 91 T N -2.584 111.944 114.554 -0.043 0.000 2.904 91 T HA 0.087 4.437 4.350 -0.000 0.000 0.267 91 T C 1.882 176.579 174.700 -0.005 0.000 1.059 91 T CA 1.095 63.183 62.100 -0.019 0.000 1.137 91 T CB -0.588 68.261 68.868 -0.032 0.000 0.879 91 T HN 0.232 nan 8.240 nan 0.000 0.467 92 A N 1.945 124.740 122.820 -0.043 0.000 1.898 92 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 92 A C 2.595 180.183 177.584 0.007 0.000 1.181 92 A CA 1.292 53.315 52.037 -0.023 0.000 0.620 92 A CB -0.661 18.280 19.000 -0.098 0.000 0.819 92 A HN 0.564 nan 8.150 nan 0.000 0.442 93 R N -0.545 119.946 120.500 -0.015 0.000 2.120 93 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 93 R C 1.879 178.193 176.300 0.024 0.000 1.123 93 R CA 1.519 57.619 56.100 0.000 0.000 0.975 93 R CB -0.417 29.881 30.300 -0.003 0.000 0.866 93 R HN 0.580 nan 8.270 nan 0.000 0.446 94 I N -0.770 119.823 120.570 0.038 0.000 2.286 94 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 94 I C 2.388 178.566 176.117 0.103 0.000 1.104 94 I CA 1.064 62.399 61.300 0.058 0.000 1.397 94 I CB -0.317 37.715 38.000 0.052 0.000 1.072 94 I HN 0.194 nan 8.210 nan 0.000 0.417 95 H N 1.627 120.701 119.070 0.007 0.000 2.387 95 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 95 H C 2.118 177.481 175.328 0.058 0.000 1.090 95 H CA 1.580 57.645 56.048 0.027 0.000 1.332 95 H CB -0.033 29.727 29.762 -0.002 0.000 1.386 95 H HN 0.274 nan 8.280 nan 0.000 0.516 96 A N 0.519 123.308 122.820 -0.052 0.000 1.883 96 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 96 A C 2.284 179.864 177.584 -0.006 0.000 1.186 96 A CA 1.729 53.708 52.037 -0.096 0.000 0.624 96 A CB -0.374 18.596 19.000 -0.050 0.000 0.822 96 A HN 0.481 nan 8.150 nan 0.000 0.444 97 Q N 0.054 119.866 119.800 0.020 0.000 2.167 97 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 97 Q C 1.714 177.736 176.000 0.037 0.000 0.970 97 Q CA 1.234 57.058 55.803 0.034 0.000 0.855 97 Q CB -0.563 28.193 28.738 0.029 0.000 0.911 97 Q HN 0.664 nan 8.270 nan 0.000 0.438 98 N N 0.126 118.852 118.700 0.043 0.000 2.120 98 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 98 N C 1.668 177.187 175.510 0.014 0.000 1.024 98 N CA 0.921 53.993 53.050 0.037 0.000 0.852 98 N CB -0.495 38.051 38.487 0.097 0.000 1.003 98 N HN 0.316 nan 8.380 nan 0.000 0.424 99 Y N 1.235 121.484 120.300 -0.086 0.000 2.145 99 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 99 Y C 2.290 178.215 175.900 0.042 0.000 1.145 99 Y CA 1.094 59.186 58.100 -0.014 0.000 1.148 99 Y CB -0.396 37.992 38.460 -0.120 0.000 0.981 99 Y HN -0.020 nan 8.280 nan 0.000 0.507 100 L N 1.194 122.534 121.223 0.194 0.000 2.012 100 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 100 L C 2.365 179.244 176.870 0.014 0.000 1.073 100 L CA 2.216 57.132 54.840 0.128 0.000 0.748 100 L CB -0.966 41.152 42.059 0.098 0.000 0.891 100 L HN 0.246 nan 8.230 nan 0.000 0.431 101 K N -1.699 118.686 120.400 -0.025 0.000 2.097 101 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 101 K C 1.792 178.302 176.600 -0.149 0.000 1.050 101 K CA 1.731 57.979 56.287 -0.064 0.000 0.938 101 K CB -0.080 32.389 32.500 -0.052 0.000 0.718 101 K HN 0.421 nan 8.250 nan 0.000 0.442 102 T N -0.419 113.974 114.554 -0.269 0.000 2.770 102 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 102 T C 0.956 175.280 174.700 -0.627 0.000 1.039 102 T CA 1.226 63.012 62.100 -0.525 0.000 1.142 102 T CB -0.160 68.201 68.868 -0.844 0.000 0.868 102 T HN 0.265 nan 8.240 nan 0.000 0.435 103 Y N 0.412 120.545 120.300 -0.279 0.000 2.444 103 Y HA 0.393 4.943 4.550 -0.000 0.000 0.249 103 Y C 1.027 176.858 175.900 -0.116 0.000 1.134 103 Y CA -0.963 56.993 58.100 -0.240 0.000 1.261 103 Y CB -0.007 38.199 38.460 -0.422 0.000 1.143 103 Y HN 0.040 nan 8.280 nan 0.000 0.523 104 N N 1.830 120.553 118.700 0.038 0.000 2.735 104 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 104 N C -0.926 174.637 175.510 0.088 0.000 1.083 104 N CA 1.165 54.244 53.050 0.049 0.000 0.703 104 N CB -1.079 37.423 38.487 0.026 0.000 1.005 104 N HN 0.567 nan 8.380 nan 0.000 0.550 105 E N -0.277 120.011 120.200 0.147 0.000 2.343 105 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 105 E C -1.178 175.568 176.600 0.242 0.000 0.910 105 E CA -0.816 55.686 56.400 0.170 0.000 0.757 105 E CB 1.433 31.238 29.700 0.175 0.000 1.218 105 E HN 0.013 nan 8.360 nan 0.000 0.435 106 D N 1.783 122.268 120.400 0.142 0.000 2.414 106 D HA 0.073 4.713 4.640 -0.000 0.000 0.242 106 D C 0.072 176.376 176.300 0.008 0.000 1.129 106 D CA 0.169 54.224 54.000 0.091 0.000 0.885 106 D CB 0.906 41.735 40.800 0.047 0.000 1.198 106 D HN 0.370 nan 8.370 nan 0.000 0.437 107 I N 2.656 123.129 120.570 -0.162 0.000 2.598 107 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 107 I C -2.136 173.713 176.117 -0.446 0.000 1.140 107 I CA -1.315 59.579 61.300 -0.676 0.000 1.420 107 I CB 0.679 38.270 38.000 -0.681 0.000 1.387 107 I HN 0.053 nan 8.210 nan 0.000 0.553 108 P HA -0.034 nan 4.420 nan 0.000 0.266 108 P C 0.848 178.005 177.300 -0.238 0.000 1.195 108 P CA -0.219 62.724 63.100 -0.262 0.000 0.768 108 P CB 0.733 32.298 31.700 -0.224 0.000 0.838 109 V N 2.917 122.753 119.914 -0.130 0.000 2.282 109 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 109 V C 2.167 178.077 176.094 -0.307 0.000 1.057 109 V CA 2.190 64.416 62.300 -0.124 0.000 1.032 109 V CB -1.016 30.847 31.823 0.066 0.000 0.645 109 V HN 0.715 nan 8.190 nan 0.000 0.447 110 E N -0.147 119.876 120.200 -0.295 0.000 2.077 110 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 110 E C 2.161 178.489 176.600 -0.454 0.000 0.989 110 E CA 1.444 57.519 56.400 -0.541 0.000 0.800 110 E CB -0.107 29.431 29.700 -0.269 0.000 0.746 110 E HN 0.504 nan 8.360 nan 0.000 0.452 111 I N 1.545 121.941 120.570 -0.290 0.000 2.151 111 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 111 I C 2.510 178.496 176.117 -0.218 0.000 1.080 111 I CA 1.149 62.316 61.300 -0.221 0.000 1.339 111 I CB -0.594 37.258 38.000 -0.246 0.000 1.039 111 I HN 0.264 nan 8.210 nan 0.000 0.409 112 L N -0.486 120.570 121.223 -0.278 0.000 2.056 112 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 112 L C 2.435 179.090 176.870 -0.358 0.000 1.078 112 L CA 1.185 55.908 54.840 -0.195 0.000 0.749 112 L CB -0.111 41.821 42.059 -0.211 0.000 0.901 112 L HN 0.023 nan 8.230 nan 0.000 0.433 113 V N 0.188 119.703 119.914 -0.666 0.000 2.427 113 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 113 V C 2.735 178.284 176.094 -0.909 0.000 1.051 113 V CA 2.037 63.707 62.300 -1.049 0.000 1.048 113 V CB -0.757 30.168 31.823 -1.496 0.000 0.666 113 V HN 0.511 nan 8.190 nan 0.000 0.456 114 R N 0.166 120.159 120.500 -0.845 0.000 2.075 114 R HA -0.203 4.137 4.340 -0.000 0.000 0.232 114 R C 2.461 178.586 176.300 -0.292 0.000 1.126 114 R CA 1.740 57.461 56.100 -0.632 0.000 0.963 114 R CB -0.193 29.907 30.300 -0.335 0.000 0.858 114 R HN 0.341 nan 8.270 nan 0.000 0.435 115 R N 1.025 121.381 120.500 -0.240 0.000 2.073 115 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 115 R C 2.215 178.415 176.300 -0.166 0.000 1.134 115 R CA 1.486 57.467 56.100 -0.199 0.000 0.952 115 R CB -0.981 29.136 30.300 -0.305 0.000 0.850 115 R HN 0.320 nan 8.270 nan 0.000 0.433 116 L N 0.046 121.168 121.223 -0.169 0.000 2.083 116 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 116 L C 1.953 178.802 176.870 -0.034 0.000 1.083 116 L CA 1.752 56.534 54.840 -0.096 0.000 0.752 116 L CB -0.247 41.774 42.059 -0.062 0.000 0.899 116 L HN 0.284 nan 8.230 nan 0.000 0.433 117 S N -0.634 115.027 115.700 -0.065 0.000 2.428 117 S HA -0.150 4.320 4.470 -0.000 0.000 0.230 117 S C 1.361 176.000 174.600 0.065 0.000 1.014 117 S CA 0.966 59.191 58.200 0.040 0.000 0.957 117 S CB -0.174 63.060 63.200 0.056 0.000 0.784 117 S HN 0.454 nan 8.310 nan 0.000 0.499 118 D N 1.494 121.907 120.400 0.022 0.000 2.149 118 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 118 D C 1.863 178.211 176.300 0.081 0.000 0.972 118 D CA 0.550 54.581 54.000 0.050 0.000 0.835 118 D CB -0.182 40.627 40.800 0.016 0.000 0.966 118 D HN 0.246 nan 8.370 nan 0.000 0.476 119 I N 1.206 121.812 120.570 0.060 0.000 2.179 119 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 119 I C 2.145 178.400 176.117 0.229 0.000 1.088 119 I CA 1.208 62.584 61.300 0.127 0.000 1.357 119 I CB -0.730 37.292 38.000 0.037 0.000 1.051 119 I HN 0.039 nan 8.210 nan 0.000 0.409 120 K N 0.199 120.684 120.400 0.141 0.000 2.032 120 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 120 K C 2.136 178.861 176.600 0.208 0.000 1.048 120 K CA 1.232 57.633 56.287 0.190 0.000 0.927 120 K CB -0.280 32.298 32.500 0.130 0.000 0.712 120 K HN 0.278 nan 8.250 nan 0.000 0.441 121 Q N 0.680 120.566 119.800 0.144 0.000 2.181 121 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 121 Q C 2.002 178.031 176.000 0.049 0.000 0.980 121 Q CA 1.944 57.805 55.803 0.096 0.000 0.862 121 Q CB -0.314 28.478 28.738 0.089 0.000 0.905 121 Q HN 0.431 nan 8.270 nan 0.000 0.429 122 G N -0.475 108.370 108.800 0.075 0.000 2.421 122 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 122 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 122 G C 0.930 175.609 174.900 -0.368 0.000 1.171 122 G CA 0.737 45.748 45.100 -0.147 0.000 0.775 122 G HN 0.410 nan 8.290 nan 0.000 0.543 123 Y N 1.021 121.231 120.300 -0.151 0.000 2.651 123 Y HA 0.016 4.566 4.550 -0.000 0.000 0.296 123 Y C 2.895 178.698 175.900 -0.162 0.000 1.150 123 Y CA 1.251 59.267 58.100 -0.140 0.000 1.348 123 Y CB -0.131 38.308 38.460 -0.035 0.000 0.983 123 Y HN 0.136 nan 8.280 nan 0.000 0.555 124 T N -1.653 112.869 114.554 -0.053 0.000 3.037 124 T HA -0.038 4.312 4.350 -0.000 0.000 0.252 124 T C 1.669 176.271 174.700 -0.164 0.000 1.073 124 T CA 0.662 62.711 62.100 -0.085 0.000 1.091 124 T CB 0.219 69.063 68.868 -0.040 0.000 0.935 124 T HN 0.351 nan 8.240 nan 0.000 0.488 125 Q N -0.017 119.644 119.800 -0.231 0.000 2.280 125 Q HA 0.124 4.464 4.340 -0.000 0.000 0.244 125 Q C -0.410 175.537 176.000 -0.088 0.000 0.847 125 Q CA -0.055 55.657 55.803 -0.152 0.000 0.945 125 Q CB 0.628 29.348 28.738 -0.030 0.000 1.115 125 Q HN 0.741 nan 8.270 nan 0.000 0.513 126 H N -5.259 113.763 119.070 -0.080 0.000 3.003 126 H HA 0.578 5.134 4.556 -0.000 0.000 0.327 126 H C 0.325 175.570 175.328 -0.138 0.000 1.353 126 H CA -0.273 55.721 56.048 -0.090 0.000 1.142 126 H CB 0.848 30.567 29.762 -0.072 0.000 1.864 126 H HN 0.015 nan 8.280 nan 0.000 0.529 127 G N -0.683 108.146 108.800 0.047 0.000 2.234 127 G HA2 0.030 3.990 3.960 -0.000 0.000 0.235 127 G HA3 0.030 3.990 3.960 -0.000 0.000 0.235 127 G C 1.350 176.206 174.900 -0.073 0.000 0.997 127 G CA 0.813 45.887 45.100 -0.044 0.000 0.623 127 G HN 2.043 nan 8.290 nan 0.000 0.514 128 G N -0.334 108.426 108.800 -0.068 0.000 2.203 128 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.263 128 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.263 128 G C 0.365 175.237 174.900 -0.046 0.000 1.012 128 G CA 1.125 46.197 45.100 -0.047 0.000 0.749 128 G HN 1.412 nan 8.290 nan 0.000 0.512 129 L N -0.584 120.597 121.223 -0.070 0.000 2.332 129 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 129 L C 1.339 178.213 176.870 0.007 0.000 1.016 129 L CA -1.457 53.367 54.840 -0.027 0.000 0.809 129 L CB 1.098 43.147 42.059 -0.017 0.000 1.280 129 L HN 0.401 nan 8.230 nan 0.000 0.447 130 R N 0.574 121.070 120.500 -0.006 0.000 2.641 130 R HA 0.416 4.756 4.340 -0.000 0.000 0.269 130 R C -2.624 173.641 176.300 -0.059 0.000 1.074 130 R CA -1.306 54.777 56.100 -0.027 0.000 1.133 130 R CB -0.273 29.999 30.300 -0.047 0.000 1.029 130 R HN 0.224 nan 8.270 nan 0.000 0.488 131 P HA 0.123 nan 4.420 nan 0.000 0.277 131 P C -0.966 176.187 177.300 -0.245 0.000 1.271 131 P CA -0.466 62.584 63.100 -0.083 0.000 0.795 131 P CB 0.326 32.036 31.700 0.017 0.000 1.101 132 F N -0.536 119.317 119.950 -0.162 0.000 2.427 132 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 132 F C 1.698 177.426 175.800 -0.120 0.000 1.100 132 F CA 0.169 58.066 58.000 -0.172 0.000 1.191 132 F CB 0.116 38.983 39.000 -0.223 0.000 1.128 132 F HN 0.250 nan 8.300 nan 0.000 0.533 133 G N 3.191 112.018 108.800 0.044 0.000 3.343 133 G HA2 0.453 4.413 3.960 -0.000 0.000 0.264 133 G HA3 0.453 4.413 3.960 -0.000 0.000 0.264 133 G C -0.860 174.010 174.900 -0.050 0.000 0.884 133 G CA -0.095 45.006 45.100 0.002 0.000 1.916 133 G HN 0.432 nan 8.290 nan 0.000 0.618 134 V N -0.101 119.754 119.914 -0.098 0.000 2.971 134 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 134 V C -0.370 175.518 176.094 -0.343 0.000 1.130 134 V CA -0.768 61.360 62.300 -0.288 0.000 0.964 134 V CB 2.431 33.969 31.823 -0.476 0.000 1.029 134 V HN 0.322 nan 8.190 nan 0.000 0.427 135 S N 2.597 118.043 115.700 -0.423 0.000 2.538 135 S HA 0.816 5.286 4.470 -0.000 0.000 0.288 135 S C -1.220 173.131 174.600 -0.415 0.000 1.108 135 S CA -0.350 57.674 58.200 -0.294 0.000 0.971 135 S CB 1.206 64.322 63.200 -0.140 0.000 1.041 135 S HN 0.468 nan 8.310 nan 0.000 0.483 136 F N 1.955 121.831 119.950 -0.124 0.000 2.538 136 F HA 0.630 5.157 4.527 0.000 0.000 0.325 136 F C -0.039 175.599 175.800 -0.268 0.000 1.066 136 F CA -0.949 56.861 58.000 -0.316 0.000 0.946 136 F CB 1.363 39.925 39.000 -0.730 0.000 1.199 136 F HN 0.286 nan 8.300 nan 0.000 0.473 137 I N 2.804 123.342 120.570 -0.053 0.000 2.410 137 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 137 I C -1.352 174.736 176.117 -0.049 0.000 1.009 137 I CA -0.770 60.539 61.300 0.016 0.000 1.111 137 I CB 1.288 39.281 38.000 -0.012 0.000 1.262 137 I HN 0.439 nan 8.210 nan 0.000 0.443 138 Y N 4.860 125.257 120.300 0.161 0.000 2.328 138 Y HA 0.660 5.210 4.550 -0.000 0.000 0.337 138 Y C 0.396 176.378 175.900 0.137 0.000 1.008 138 Y CA -0.905 57.267 58.100 0.121 0.000 1.129 138 Y CB 1.612 40.146 38.460 0.123 0.000 1.185 138 Y HN 0.543 nan 8.280 nan 0.000 0.476 139 A N 2.512 125.468 122.820 0.226 0.000 2.291 139 A HA 0.874 5.194 4.320 -0.000 0.000 0.311 139 A C 0.024 177.726 177.584 0.197 0.000 1.224 139 A CA -0.048 52.096 52.037 0.180 0.000 0.821 139 A CB 0.434 19.491 19.000 0.094 0.000 1.172 139 A HN 0.916 nan 8.150 nan 0.000 0.494 140 G N -0.045 108.895 108.800 0.233 0.000 2.687 140 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 140 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 140 G C -2.014 173.044 174.900 0.263 0.000 1.420 140 G CA -0.491 44.741 45.100 0.221 0.000 0.796 140 G HN 1.088 nan 8.290 nan 0.000 0.485 141 Y N 0.884 121.224 120.300 0.067 0.000 2.433 141 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 141 Y C -1.494 174.381 175.900 -0.042 0.000 1.026 141 Y CA -0.886 57.193 58.100 -0.035 0.000 1.037 141 Y CB 2.134 40.496 38.460 -0.163 0.000 1.245 141 Y HN 0.904 nan 8.280 nan 0.000 0.443 142 D N 1.833 121.730 120.400 -0.839 0.000 2.579 142 D HA 0.204 4.844 4.640 -0.000 0.000 0.257 142 D C -0.584 175.249 176.300 -0.779 0.000 1.176 142 D CA -0.663 53.019 54.000 -0.530 0.000 0.914 142 D CB 1.122 41.781 40.800 -0.237 0.000 1.431 142 D HN 0.428 nan 8.370 nan 0.000 0.454 143 D N -0.563 119.629 120.400 -0.346 0.000 2.324 143 D HA -0.069 4.571 4.640 -0.000 0.000 0.235 143 D C 0.857 177.017 176.300 -0.232 0.000 1.095 143 D CA -0.017 53.845 54.000 -0.230 0.000 0.871 143 D CB 0.002 40.769 40.800 -0.056 0.000 0.906 143 D HN 0.472 nan 8.370 nan 0.000 0.522 144 R N -0.445 119.874 120.500 -0.302 0.000 2.397 144 R HA 0.329 4.669 4.340 -0.000 0.000 0.241 144 R C 0.506 176.507 176.300 -0.498 0.000 0.914 144 R CA 0.232 56.092 56.100 -0.399 0.000 1.071 144 R CB 0.501 30.512 30.300 -0.482 0.000 1.116 144 R HN 0.228 nan 8.270 nan 0.000 0.524 145 G N -0.696 107.918 108.800 -0.310 0.000 2.726 145 G HA2 0.115 4.075 3.960 -0.000 0.000 0.198 145 G HA3 0.115 4.075 3.960 -0.000 0.000 0.198 145 G C -1.531 173.170 174.900 -0.331 0.000 1.195 145 G CA -0.723 44.061 45.100 -0.527 0.000 0.951 145 G HN 0.039 nan 8.290 nan 0.000 0.532 146 Y N 1.738 122.147 120.300 0.181 0.000 2.620 146 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 146 Y C 0.962 176.901 175.900 0.066 0.000 1.186 146 Y CA 0.653 58.869 58.100 0.193 0.000 1.467 146 Y CB 0.541 39.122 38.460 0.202 0.000 1.262 146 Y HN 0.260 nan 8.280 nan 0.000 0.550 147 Q N 2.311 122.233 119.800 0.204 0.000 2.389 147 Q HA 0.644 4.984 4.340 -0.000 0.000 0.277 147 Q C -1.872 174.124 176.000 -0.008 0.000 1.082 147 Q CA -1.168 54.637 55.803 0.003 0.000 0.810 147 Q CB 2.915 31.652 28.738 -0.001 0.000 1.374 147 Q HN 0.504 nan 8.270 nan 0.000 0.422 148 L N 2.094 123.197 121.223 -0.200 0.000 2.406 148 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 148 L C -1.950 174.836 176.870 -0.139 0.000 0.980 148 L CA -0.200 54.617 54.840 -0.039 0.000 0.831 148 L CB 1.218 43.296 42.059 0.030 0.000 1.253 148 L HN 0.594 nan 8.230 nan 0.000 0.406 149 Y N 1.667 122.147 120.300 0.300 0.000 2.634 149 Y HA 0.805 5.355 4.550 -0.000 0.000 0.340 149 Y C 0.099 176.314 175.900 0.525 0.000 1.058 149 Y CA -0.807 57.525 58.100 0.386 0.000 1.081 149 Y CB 2.580 41.168 38.460 0.214 0.000 1.295 149 Y HN 0.440 nan 8.280 nan 0.000 0.487 150 T N 1.231 116.239 114.554 0.757 0.000 2.993 150 T HA 0.595 4.945 4.350 -0.000 0.000 0.312 150 T C -1.546 173.502 174.700 0.580 0.000 1.115 150 T CA -0.777 61.668 62.100 0.575 0.000 1.027 150 T CB 0.763 69.854 68.868 0.372 0.000 1.116 150 T HN 0.717 nan 8.240 nan 0.000 0.464 151 S N 3.083 119.097 115.700 0.523 0.000 2.549 151 S HA 0.860 5.330 4.470 -0.000 0.000 0.280 151 S C -0.739 174.010 174.600 0.249 0.000 1.109 151 S CA -0.963 57.499 58.200 0.436 0.000 0.905 151 S CB 1.689 65.211 63.200 0.537 0.000 1.081 151 S HN 0.889 nan 8.310 nan 0.000 0.477 152 N N -0.026 118.781 118.700 0.179 0.000 2.761 152 N HA 0.656 5.396 4.740 -0.000 0.000 0.283 152 N C -2.745 172.811 175.510 0.077 0.000 1.377 152 N CA -2.153 50.945 53.050 0.080 0.000 0.791 152 N CB 0.094 38.621 38.487 0.067 0.000 1.540 152 N HN 0.228 nan 8.380 nan 0.000 0.539 153 P HA -0.240 nan 4.420 nan 0.000 0.218 153 P C 0.943 178.288 177.300 0.075 0.000 1.150 153 P CA 2.053 65.188 63.100 0.059 0.000 0.841 153 P CB -0.019 31.703 31.700 0.037 0.000 0.784 154 S N -2.229 113.512 115.700 0.068 0.000 2.453 154 S HA 0.075 4.545 4.470 -0.000 0.000 0.231 154 S C 1.769 176.423 174.600 0.089 0.000 1.005 154 S CA 0.991 59.229 58.200 0.063 0.000 0.949 154 S CB -1.238 61.995 63.200 0.055 0.000 0.774 154 S HN 0.314 nan 8.310 nan 0.000 0.510 155 G N 1.223 110.096 108.800 0.120 0.000 2.159 155 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.227 155 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.227 155 G C -0.157 174.855 174.900 0.186 0.000 0.986 155 G CA 0.029 45.217 45.100 0.146 0.000 0.651 155 G HN 0.696 nan 8.290 nan 0.000 0.523 156 N N -0.046 118.754 118.700 0.167 0.000 2.524 156 N HA 0.627 5.367 4.740 -0.000 0.000 0.283 156 N C -0.271 175.395 175.510 0.259 0.000 1.142 156 N CA -0.403 52.738 53.050 0.152 0.000 0.984 156 N CB 0.609 39.148 38.487 0.087 0.000 1.155 156 N HN 0.536 nan 8.380 nan 0.000 0.467 157 Y N -0.656 119.703 120.300 0.099 0.000 2.562 157 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 157 Y C -1.107 174.877 175.900 0.141 0.000 1.045 157 Y CA -0.901 57.288 58.100 0.149 0.000 1.028 157 Y CB 1.264 39.772 38.460 0.081 0.000 1.297 157 Y HN 0.442 nan 8.280 nan 0.000 0.463 158 T N -0.564 114.176 114.554 0.311 0.000 2.843 158 T HA 0.774 5.124 4.350 -0.000 0.000 0.302 158 T C -0.407 174.358 174.700 0.109 0.000 1.232 158 T CA -0.493 61.636 62.100 0.048 0.000 1.009 158 T CB 1.326 70.107 68.868 -0.144 0.000 1.254 158 T HN 1.353 nan 8.240 nan 0.000 0.504 159 G N -0.359 108.269 108.800 -0.287 0.000 2.389 159 G HA2 0.631 4.591 3.960 -0.000 0.000 0.328 159 G HA3 0.631 4.591 3.960 -0.000 0.000 0.328 159 G C -1.729 172.728 174.900 -0.739 0.000 1.133 159 G CA -0.946 43.892 45.100 -0.436 0.000 0.891 159 G HN 0.671 nan 8.290 nan 0.000 0.485 160 W N -0.209 120.973 121.300 -0.196 0.000 3.047 160 W HA 0.543 5.203 4.660 -0.000 0.000 0.341 160 W C 0.848 177.250 176.519 -0.195 0.000 1.225 160 W CA -0.877 56.370 57.345 -0.163 0.000 1.150 160 W CB 2.080 31.464 29.460 -0.127 0.000 1.470 160 W HN 0.457 nan 8.180 nan 0.000 0.578 161 K N 0.867 121.281 120.400 0.024 0.000 2.276 161 K HA 0.539 4.859 4.320 -0.000 0.000 0.198 161 K C 0.217 176.611 176.600 -0.344 0.000 1.052 161 K CA 0.606 56.782 56.287 -0.185 0.000 0.984 161 K CB 0.678 32.977 32.500 -0.334 0.000 0.836 161 K HN 0.320 nan 8.250 nan 0.000 0.490 162 A N 1.142 123.799 122.820 -0.272 0.000 2.566 162 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 162 A C -1.504 175.960 177.584 -0.201 0.000 1.059 162 A CA -0.606 51.272 52.037 -0.265 0.000 0.691 162 A CB 1.587 20.338 19.000 -0.415 0.000 1.282 162 A HN 0.062 nan 8.150 nan 0.000 0.401 163 I N 0.588 120.999 120.570 -0.266 0.000 3.033 163 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 163 I C -1.135 174.779 176.117 -0.338 0.000 1.473 163 I CA 0.006 61.022 61.300 -0.473 0.000 0.951 163 I CB 2.390 39.828 38.000 -0.936 0.000 1.338 163 I HN 1.224 nan 8.210 nan 0.000 0.518 164 S N 3.628 119.113 115.700 -0.358 0.000 2.588 164 S HA 0.910 5.380 4.470 -0.000 0.000 0.275 164 S C -0.938 173.528 174.600 -0.223 0.000 1.130 164 S CA -0.544 57.516 58.200 -0.234 0.000 0.855 164 S CB 2.017 65.111 63.200 -0.176 0.000 1.116 164 S HN 0.990 nan 8.310 nan 0.000 0.472 165 V N -1.768 118.051 119.914 -0.158 0.000 3.078 165 V HA 1.034 5.154 4.120 -0.000 0.000 0.311 165 V C 0.588 176.618 176.094 -0.106 0.000 1.138 165 V CA 0.144 62.365 62.300 -0.132 0.000 1.007 165 V CB 0.651 32.406 31.823 -0.114 0.000 1.045 165 V HN 2.414 nan 8.190 nan 0.000 0.432 166 G N 1.110 109.851 108.800 -0.099 0.000 2.464 166 G HA2 0.379 4.339 3.960 -0.000 0.000 0.216 166 G HA3 0.379 4.339 3.960 -0.000 0.000 0.216 166 G C 0.234 175.080 174.900 -0.090 0.000 1.186 166 G CA -0.094 44.954 45.100 -0.086 0.000 1.010 166 G HN 2.398 nan 8.290 nan 0.000 0.585 167 A N 0.077 122.855 122.820 -0.071 0.000 2.371 167 A HA 0.562 4.882 4.320 -0.000 0.000 0.257 167 A C 1.091 178.639 177.584 -0.060 0.000 1.089 167 A CA 0.961 52.959 52.037 -0.066 0.000 0.794 167 A CB -0.192 18.791 19.000 -0.030 0.000 1.029 167 A HN 1.914 nan 8.150 nan 0.000 0.488 168 N N 0.892 119.558 118.700 -0.057 0.000 2.714 168 N HA -0.186 4.554 4.740 -0.000 0.000 0.252 168 N C 0.931 176.406 175.510 -0.059 0.000 1.014 168 N CA 1.354 54.375 53.050 -0.048 0.000 0.735 168 N CB -1.812 36.656 38.487 -0.032 0.000 0.924 168 N HN 1.026 nan 8.380 nan 0.000 0.540 169 T N -4.901 109.608 114.554 -0.075 0.000 2.985 169 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 169 T C 1.827 176.477 174.700 -0.083 0.000 1.076 169 T CA 1.302 63.346 62.100 -0.094 0.000 1.135 169 T CB 0.109 68.907 68.868 -0.117 0.000 0.890 169 T HN 0.264 nan 8.240 nan 0.000 0.480 170 S N 1.555 117.218 115.700 -0.062 0.000 2.348 170 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 170 S C 2.460 177.038 174.600 -0.037 0.000 1.033 170 S CA 1.380 59.553 58.200 -0.045 0.000 1.010 170 S CB -0.980 62.201 63.200 -0.032 0.000 0.891 170 S HN 0.731 nan 8.310 nan 0.000 0.442 171 A N 1.562 124.362 122.820 -0.033 0.000 1.858 171 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 171 A C 2.510 180.076 177.584 -0.030 0.000 1.190 171 A CA 1.998 54.021 52.037 -0.025 0.000 0.617 171 A CB -1.567 17.421 19.000 -0.020 0.000 0.827 171 A HN 0.792 nan 8.150 nan 0.000 0.443 172 A N -1.341 121.454 122.820 -0.042 0.000 1.917 172 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 172 A C 2.149 179.698 177.584 -0.058 0.000 1.182 172 A CA 2.293 54.301 52.037 -0.049 0.000 0.633 172 A CB -0.539 18.421 19.000 -0.066 0.000 0.819 172 A HN 0.513 nan 8.150 nan 0.000 0.448 173 Q N -0.691 119.064 119.800 -0.074 0.000 2.079 173 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 173 Q C 2.156 178.134 176.000 -0.037 0.000 0.974 173 Q CA 2.290 58.044 55.803 -0.082 0.000 0.840 173 Q CB -0.851 27.827 28.738 -0.101 0.000 0.898 173 Q HN 0.617 nan 8.270 nan 0.000 0.430 174 T N 0.676 115.217 114.554 -0.022 0.000 2.788 174 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 174 T C 1.669 176.373 174.700 0.007 0.000 1.044 174 T CA 1.162 63.260 62.100 -0.002 0.000 1.139 174 T CB -0.201 68.666 68.868 -0.001 0.000 0.867 174 T HN 0.210 nan 8.240 nan 0.000 0.454 175 L N 0.240 121.464 121.223 0.001 0.000 2.056 175 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 175 L C 2.448 179.333 176.870 0.025 0.000 1.078 175 L CA 1.073 55.920 54.840 0.011 0.000 0.749 175 L CB -0.584 41.478 42.059 0.005 0.000 0.901 175 L HN 0.259 nan 8.230 nan 0.000 0.433 176 L N -0.589 120.642 121.223 0.013 0.000 2.056 176 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 176 L C 2.667 179.581 176.870 0.073 0.000 1.078 176 L CA 1.236 56.095 54.840 0.032 0.000 0.749 176 L CB -0.463 41.580 42.059 -0.027 0.000 0.901 176 L HN 0.335 nan 8.230 nan 0.000 0.433 177 Q N -0.163 119.666 119.800 0.048 0.000 2.291 177 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 177 Q C 2.251 178.303 176.000 0.087 0.000 0.976 177 Q CA 1.324 57.172 55.803 0.075 0.000 0.875 177 Q CB 0.041 28.810 28.738 0.051 0.000 0.927 177 Q HN 0.470 nan 8.270 nan 0.000 0.450 178 M N -0.347 119.292 119.600 0.066 0.000 2.193 178 M HA -0.103 4.377 4.480 -0.000 0.000 0.265 178 M C 0.223 176.560 176.300 0.062 0.000 1.071 178 M CA 1.416 56.748 55.300 0.054 0.000 1.140 178 M CB 0.492 33.114 32.600 0.037 0.000 1.369 178 M HN 0.086 nan 8.290 nan 0.000 0.423 179 D N -1.162 119.285 120.400 0.078 0.000 2.431 179 D HA 0.054 4.694 4.640 -0.000 0.000 0.213 179 D C -0.557 175.798 176.300 0.091 0.000 1.130 179 D CA -0.026 54.015 54.000 0.068 0.000 0.834 179 D CB 0.102 40.933 40.800 0.052 0.000 0.985 179 D HN 0.267 nan 8.370 nan 0.000 0.504 180 Y N 3.167 123.476 120.300 0.015 0.000 2.346 180 Y HA 0.189 4.739 4.550 -0.000 0.000 0.330 180 Y C 0.129 176.039 175.900 0.018 0.000 1.178 180 Y CA -0.444 57.667 58.100 0.017 0.000 1.331 180 Y CB 0.575 39.049 38.460 0.023 0.000 1.253 180 Y HN -0.221 nan 8.280 nan 0.000 0.529 181 K N 3.427 123.319 120.400 -0.847 0.000 2.535 181 K HA 0.314 4.634 4.320 -0.000 0.000 0.250 181 K C -0.513 175.635 176.600 -0.753 0.000 0.948 181 K CA -0.835 55.112 56.287 -0.566 0.000 0.796 181 K CB 1.833 34.175 32.500 -0.262 0.000 1.216 181 K HN 0.424 nan 8.250 nan 0.000 0.432 182 D N 2.197 122.347 120.400 -0.417 0.000 2.200 182 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 182 D C 0.687 176.903 176.300 -0.140 0.000 1.008 182 D CA 2.387 56.278 54.000 -0.182 0.000 0.872 182 D CB -0.127 40.660 40.800 -0.021 0.000 0.923 182 D HN 0.875 nan 8.370 nan 0.000 0.447 183 D N -1.099 119.218 120.400 -0.138 0.000 2.325 183 D HA 0.023 4.663 4.640 -0.000 0.000 0.234 183 D C 0.717 176.962 176.300 -0.093 0.000 1.122 183 D CA -0.170 53.782 54.000 -0.079 0.000 0.850 183 D CB -0.331 40.438 40.800 -0.051 0.000 0.921 183 D HN 0.125 nan 8.370 nan 0.000 0.513 184 M N 0.306 119.809 119.600 -0.161 0.000 2.198 184 M HA 0.055 4.535 4.480 -0.000 0.000 0.292 184 M C 0.641 176.913 176.300 -0.048 0.000 1.150 184 M CA 0.388 55.615 55.300 -0.121 0.000 1.168 184 M CB 0.605 33.106 32.600 -0.165 0.000 1.388 184 M HN -0.059 nan 8.290 nan 0.000 0.447 185 K N 0.596 120.981 120.400 -0.024 0.000 2.328 185 K HA 0.300 4.620 4.320 -0.000 0.000 0.246 185 K C 0.337 176.941 176.600 0.006 0.000 0.955 185 K CA -0.439 55.844 56.287 -0.007 0.000 0.817 185 K CB 1.851 34.352 32.500 0.001 0.000 1.208 185 K HN 0.518 nan 8.250 nan 0.000 0.432 186 V N 2.466 122.381 119.914 0.001 0.000 2.277 186 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 186 V C 1.243 177.374 176.094 0.061 0.000 1.067 186 V CA 2.583 64.894 62.300 0.018 0.000 1.047 186 V CB -0.462 31.372 31.823 0.018 0.000 0.649 186 V HN 0.746 nan 8.190 nan 0.000 0.447 187 D N -0.449 119.986 120.400 0.059 0.000 2.178 187 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 187 D C 1.862 178.197 176.300 0.058 0.000 0.974 187 D CA 1.194 55.235 54.000 0.069 0.000 0.841 187 D CB -0.302 40.529 40.800 0.051 0.000 0.953 187 D HN 0.468 nan 8.370 nan 0.000 0.478 188 D N 0.293 120.717 120.400 0.040 0.000 2.097 188 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 188 D C 2.089 178.422 176.300 0.055 0.000 0.984 188 D CA 1.315 55.334 54.000 0.032 0.000 0.826 188 D CB -0.504 40.300 40.800 0.006 0.000 0.973 188 D HN 0.166 nan 8.370 nan 0.000 0.460 189 A N 0.897 123.756 122.820 0.065 0.000 1.908 189 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 189 A C 2.382 180.033 177.584 0.111 0.000 1.181 189 A CA 0.933 53.024 52.037 0.090 0.000 0.627 189 A CB -0.789 18.259 19.000 0.080 0.000 0.818 189 A HN 0.195 nan 8.150 nan 0.000 0.445 190 I N -0.785 119.869 120.570 0.140 0.000 2.208 190 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 190 I C 2.617 178.847 176.117 0.190 0.000 1.097 190 I CA 1.988 63.438 61.300 0.250 0.000 1.363 190 I CB -0.359 37.780 38.000 0.232 0.000 1.051 190 I HN 0.545 nan 8.210 nan 0.000 0.413 191 E N 1.130 121.391 120.200 0.101 0.000 2.072 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 191 E C 2.419 179.061 176.600 0.068 0.000 0.985 191 E CA 0.843 57.280 56.400 0.061 0.000 0.801 191 E CB 0.033 29.756 29.700 0.039 0.000 0.750 191 E HN 0.421 nan 8.360 nan 0.000 0.452 192 L N 0.329 121.598 121.223 0.076 0.000 2.046 192 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 192 L C 2.450 179.364 176.870 0.073 0.000 1.077 192 L CA 1.405 56.288 54.840 0.072 0.000 0.747 192 L CB -0.421 41.691 42.059 0.089 0.000 0.896 192 L HN 0.242 nan 8.230 nan 0.000 0.432 193 A N 0.091 122.969 122.820 0.095 0.000 1.865 193 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 193 A C 2.136 179.787 177.584 0.110 0.000 1.191 193 A CA 1.687 53.777 52.037 0.088 0.000 0.623 193 A CB -0.817 18.241 19.000 0.097 0.000 0.826 193 A HN 0.471 nan 8.150 nan 0.000 0.444 194 L N -0.806 120.506 121.223 0.149 0.000 2.083 194 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 194 L C 2.583 179.484 176.870 0.051 0.000 1.083 194 L CA 1.349 56.247 54.840 0.098 0.000 0.752 194 L CB -0.493 41.585 42.059 0.031 0.000 0.899 194 L HN 0.274 nan 8.230 nan 0.000 0.433 195 K N -0.258 120.168 120.400 0.043 0.000 2.026 195 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 195 K C 2.111 178.726 176.600 0.025 0.000 1.048 195 K CA 1.715 58.019 56.287 0.029 0.000 0.929 195 K CB -0.831 31.686 32.500 0.028 0.000 0.713 195 K HN 0.303 nan 8.250 nan 0.000 0.439 196 T N 2.609 117.179 114.554 0.027 0.000 2.708 196 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 196 T C 2.098 176.802 174.700 0.008 0.000 1.037 196 T CA 1.049 63.157 62.100 0.013 0.000 1.146 196 T CB -0.242 68.629 68.868 0.006 0.000 0.865 196 T HN 0.088 nan 8.240 nan 0.000 0.435 197 L N 0.748 121.981 121.223 0.016 0.000 2.083 197 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 197 L C 2.903 179.780 176.870 0.012 0.000 1.083 197 L CA 0.945 55.792 54.840 0.012 0.000 0.752 197 L CB -0.590 41.486 42.059 0.027 0.000 0.899 197 L HN 0.275 nan 8.230 nan 0.000 0.433 198 S N -0.253 115.457 115.700 0.018 0.000 2.400 198 S HA -0.190 4.280 4.470 -0.000 0.000 0.232 198 S C 1.888 176.493 174.600 0.009 0.000 1.025 198 S CA 1.445 59.653 58.200 0.014 0.000 0.993 198 S CB -0.002 63.207 63.200 0.015 0.000 0.808 198 S HN 0.373 nan 8.310 nan 0.000 0.478 199 K N 0.407 120.812 120.400 0.007 0.000 2.323 199 K HA 0.063 4.383 4.320 -0.000 0.000 0.197 199 K C 1.144 177.744 176.600 0.000 0.000 1.043 199 K CA 0.793 57.082 56.287 0.004 0.000 0.997 199 K CB 0.231 32.734 32.500 0.005 0.000 0.807 199 K HN 0.530 nan 8.250 nan 0.000 0.497 203 D N 0.718 121.119 120.400 0.001 0.000 2.349 203 D HA 0.185 4.825 4.640 -0.000 0.000 0.214 203 D C 1.117 177.418 176.300 0.002 0.000 1.063 203 D CA 0.342 54.344 54.000 0.003 0.000 0.847 203 D CB 0.688 41.493 40.800 0.008 0.000 0.933 203 D HN 0.300 nan 8.370 nan 0.000 0.513 204 S N 0.243 115.943 115.700 0.001 0.000 2.836 204 S HA 0.232 4.702 4.470 -0.000 0.000 0.164 204 S C 0.279 174.880 174.600 0.001 0.000 0.714 204 S CA -0.182 58.018 58.200 -0.001 0.000 0.906 204 S CB 0.841 64.039 63.200 -0.003 0.000 0.702 204 S HN 0.063 nan 8.310 nan 0.000 0.571 205 L N 2.910 124.144 121.223 0.018 0.000 2.529 205 L HA 0.429 4.769 4.340 -0.000 0.000 0.260 205 L C -0.379 176.513 176.870 0.037 0.000 0.997 205 L CA -0.040 54.812 54.840 0.021 0.000 0.885 205 L CB 0.858 42.929 42.059 0.020 0.000 1.185 205 L HN 0.516 nan 8.230 nan 0.000 0.442 206 T N -0.557 114.020 114.554 0.039 0.000 2.912 206 T HA 0.276 4.626 4.350 -0.000 0.000 0.280 206 T C 1.169 175.925 174.700 0.094 0.000 0.989 206 T CA 0.142 62.297 62.100 0.091 0.000 0.995 206 T CB 0.686 69.600 68.868 0.077 0.000 1.077 206 T HN 0.460 nan 8.240 nan 0.000 0.531 207 Y N 0.759 121.056 120.300 -0.004 0.000 2.242 207 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 207 Y C 1.857 177.763 175.900 0.011 0.000 1.137 207 Y CA 1.293 59.393 58.100 0.000 0.000 1.181 207 Y CB -1.195 37.265 38.460 -0.000 0.000 0.989 207 Y HN 0.668 nan 8.280 nan 0.000 0.527 208 D N 0.882 120.679 120.400 -1.005 0.000 2.403 208 D HA -0.167 4.473 4.640 -0.000 0.000 0.227 208 D C 0.970 177.095 176.300 -0.293 0.000 0.995 208 D CA 0.677 54.231 54.000 -0.743 0.000 0.928 208 D CB -0.366 40.001 40.800 -0.722 0.000 0.887 208 D HN 0.512 nan 8.370 nan 0.000 0.529 209 R N -0.397 119.996 120.500 -0.179 0.000 2.613 209 R HA 0.426 4.766 4.340 -0.000 0.000 0.361 209 R C -0.243 176.034 176.300 -0.038 0.000 1.072 209 R CA -0.187 55.861 56.100 -0.086 0.000 1.089 209 R CB 0.832 31.097 30.300 -0.059 0.000 1.343 209 R HN 0.094 nan 8.270 nan 0.000 0.571 210 L N 0.042 121.250 121.223 -0.024 0.000 2.376 210 L HA 0.484 4.824 4.340 -0.000 0.000 0.258 210 L C -0.653 176.247 176.870 0.050 0.000 1.013 210 L CA -0.851 54.010 54.840 0.034 0.000 0.822 210 L CB 2.781 44.890 42.059 0.082 0.000 1.388 210 L HN -0.014 nan 8.230 nan 0.000 0.413 211 E N 1.231 121.469 120.200 0.062 0.000 2.272 211 E HA 0.550 4.900 4.350 -0.000 0.000 0.269 211 E C -1.808 174.837 176.600 0.076 0.000 0.877 211 E CA -0.564 55.863 56.400 0.046 0.000 0.755 211 E CB 3.220 32.899 29.700 -0.035 0.000 1.192 211 E HN 0.219 nan 8.360 nan 0.000 0.422 212 F N 1.200 121.056 119.950 -0.158 0.000 2.578 212 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 212 F C -1.074 174.479 175.800 -0.412 0.000 1.094 212 F CA -0.343 57.433 58.000 -0.374 0.000 0.923 212 F CB 1.966 40.592 39.000 -0.622 0.000 1.230 212 F HN 0.567 nan 8.300 nan 0.000 0.450 213 A N 1.779 124.268 122.820 -0.552 0.000 2.594 213 A HA 0.820 5.140 4.320 -0.000 0.000 0.295 213 A C -1.167 176.292 177.584 -0.209 0.000 1.071 213 A CA -0.399 51.510 52.037 -0.214 0.000 0.685 213 A CB 1.696 20.624 19.000 -0.120 0.000 1.285 213 A HN 0.830 nan 8.150 nan 0.000 0.405 214 T N -1.345 113.245 114.554 0.059 0.000 2.933 214 T HA 0.672 5.022 4.350 -0.000 0.000 0.305 214 T C -1.192 173.537 174.700 0.049 0.000 1.092 214 T CA -0.384 61.758 62.100 0.071 0.000 1.008 214 T CB 1.065 70.081 68.868 0.246 0.000 1.102 214 T HN 0.478 nan 8.240 nan 0.000 0.469 215 I N 2.576 123.174 120.570 0.048 0.000 2.405 215 I HA 0.512 4.682 4.170 -0.000 0.000 0.280 215 I C 0.638 176.848 176.117 0.155 0.000 1.027 215 I CA -0.361 60.999 61.300 0.101 0.000 1.161 215 I CB 1.069 39.178 38.000 0.182 0.000 1.300 215 I HN 0.620 nan 8.210 nan 0.000 0.463 216 R N 2.988 123.585 120.500 0.162 0.000 3.412 216 R HA 0.828 5.168 4.340 -0.000 0.000 0.216 216 R C 0.613 177.037 176.300 0.206 0.000 1.677 216 R CA -0.363 55.847 56.100 0.184 0.000 0.931 216 R CB 0.568 30.956 30.300 0.146 0.000 2.019 216 R HN 0.479 nan 8.270 nan 0.000 0.537 217 A N -0.015 122.821 122.820 0.026 0.000 1.988 217 A HA 0.084 4.404 4.320 -0.000 0.000 0.198 217 A C 1.081 178.668 177.584 0.004 0.000 1.507 217 A CA 0.227 52.274 52.037 0.018 0.000 0.901 217 A CB -0.252 18.760 19.000 0.020 0.000 1.007 217 A HN 0.694 nan 8.150 nan 0.000 0.502 218 N N 0.430 119.127 118.700 -0.004 0.000 2.441 218 N HA 0.064 4.804 4.740 -0.000 0.000 0.225 218 N C 0.620 176.116 175.510 -0.023 0.000 1.208 218 N CA 0.675 53.717 53.050 -0.014 0.000 0.847 218 N CB -0.107 38.368 38.487 -0.020 0.000 1.121 218 N HN 0.570 nan 8.380 nan 0.000 0.479 219 E N -0.150 120.036 120.200 -0.025 0.000 3.213 219 E HA -0.368 3.982 4.350 -0.000 0.000 0.374 219 E C -1.041 175.532 176.600 -0.045 0.000 1.500 219 E CA 1.766 58.149 56.400 -0.030 0.000 1.497 219 E CB -0.632 29.072 29.700 0.006 0.000 1.692 219 E HN 0.369 nan 8.360 nan 0.000 0.494 220 Y N 0.617 120.928 120.300 0.018 0.000 2.288 220 Y HA 0.239 4.789 4.550 -0.000 0.000 0.319 220 Y C -1.554 174.391 175.900 0.075 0.000 1.349 220 Y CA -0.594 57.531 58.100 0.041 0.000 1.287 220 Y CB 0.666 39.144 38.460 0.031 0.000 1.296 220 Y HN 0.355 nan 8.280 nan 0.000 0.431 221 Q N 5.783 125.284 119.800 -0.498 0.000 2.241 221 Q HA 0.403 4.743 4.340 -0.000 0.000 0.254 221 Q C -1.217 174.297 176.000 -0.810 0.000 0.917 221 Q CA -0.898 54.647 55.803 -0.428 0.000 0.919 221 Q CB 2.159 30.788 28.738 -0.182 0.000 1.237 221 Q HN 0.459 nan 8.270 nan 0.000 0.434 222 K N 3.712 123.869 120.400 -0.405 0.000 2.502 222 K HA 0.371 4.691 4.320 -0.000 0.000 0.254 222 K C -1.122 175.565 176.600 0.145 0.000 0.947 222 K CA -0.422 55.739 56.287 -0.210 0.000 0.834 222 K CB 0.884 33.363 32.500 -0.035 0.000 1.112 222 K HN 0.612 nan 8.250 nan 0.000 0.427 223 I N 6.440 127.083 120.570 0.122 0.000 2.310 223 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 223 I C 0.020 176.328 176.117 0.319 0.000 1.073 223 I CA -0.633 60.785 61.300 0.198 0.000 1.216 223 I CB 0.003 38.042 38.000 0.066 0.000 1.415 223 I HN 0.539 nan 8.210 nan 0.000 0.480 224 F N 5.064 125.060 119.950 0.077 0.000 2.642 224 F HA -0.071 4.456 4.527 -0.000 0.000 0.371 224 F C 1.215 177.059 175.800 0.073 0.000 1.120 224 F CA 0.140 58.196 58.000 0.094 0.000 1.331 224 F CB 0.454 39.541 39.000 0.145 0.000 1.044 224 F HN 0.390 nan 8.300 nan 0.000 0.594 225 K N 4.044 124.564 120.400 0.201 0.000 2.087 225 K HA 0.209 4.529 4.320 -0.000 0.000 0.255 225 K C -1.817 174.882 176.600 0.165 0.000 0.988 225 K CA -1.602 54.769 56.287 0.138 0.000 0.915 225 K CB 0.814 33.359 32.500 0.076 0.000 1.043 225 K HN 0.167 nan 8.250 nan 0.000 0.457 226 P HA -0.311 nan 4.420 nan 0.000 0.218 226 P C 1.297 178.729 177.300 0.221 0.000 1.165 226 P CA 1.584 64.836 63.100 0.254 0.000 0.922 226 P CB 0.230 32.080 31.700 0.249 0.000 0.794 227 Q N 0.043 119.899 119.800 0.094 0.000 2.170 227 Q HA -0.205 4.135 4.340 -0.000 0.000 0.203 227 Q C 1.925 177.918 176.000 -0.011 0.000 0.976 227 Q CA 1.796 57.587 55.803 -0.019 0.000 0.858 227 Q CB -0.809 27.914 28.738 -0.025 0.000 0.907 227 Q HN 0.352 nan 8.270 nan 0.000 0.433 228 E N -0.418 119.806 120.200 0.039 0.000 2.150 228 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 228 E C 1.953 178.630 176.600 0.129 0.000 0.985 228 E CA 1.168 57.588 56.400 0.033 0.000 0.814 228 E CB -0.101 29.582 29.700 -0.028 0.000 0.752 228 E HN 0.465 nan 8.360 nan 0.000 0.466 229 I N 1.213 121.892 120.570 0.181 0.000 2.286 229 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 229 I C 2.621 178.764 176.117 0.044 0.000 1.104 229 I CA 0.920 62.299 61.300 0.131 0.000 1.397 229 I CB -0.225 37.883 38.000 0.180 0.000 1.072 229 I HN 0.009 nan 8.210 nan 0.000 0.417 230 K N 1.070 121.478 120.400 0.014 0.000 2.074 230 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 230 K C 1.591 178.127 176.600 -0.107 0.000 1.048 230 K CA 2.003 58.203 56.287 -0.145 0.000 0.926 230 K CB -0.020 32.185 32.500 -0.492 0.000 0.713 230 K HN 0.246 nan 8.250 nan 0.000 0.444 231 D N 0.855 121.208 120.400 -0.078 0.000 2.077 231 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 231 D C 1.852 178.122 176.300 -0.049 0.000 0.989 231 D CA 1.142 55.105 54.000 -0.062 0.000 0.831 231 D CB -0.449 40.321 40.800 -0.050 0.000 0.979 231 D HN 0.237 nan 8.370 nan 0.000 0.449 232 I N 0.475 121.023 120.570 -0.037 0.000 2.502 232 I HA -0.232 3.938 4.170 -0.000 0.000 0.258 232 I C 1.858 177.918 176.117 -0.094 0.000 1.172 232 I CA 0.857 62.122 61.300 -0.059 0.000 1.430 232 I CB -0.009 37.943 38.000 -0.080 0.000 1.086 232 I HN -0.069 nan 8.210 nan 0.000 0.440 233 L N -0.779 120.393 121.223 -0.085 0.000 2.131 233 L HA -0.036 4.304 4.340 -0.000 0.000 0.206 233 L C 2.317 179.161 176.870 -0.043 0.000 1.087 233 L CA 1.418 56.218 54.840 -0.067 0.000 0.767 233 L CB -0.436 41.605 42.059 -0.031 0.000 0.917 233 L HN 0.126 nan 8.230 nan 0.000 0.441 234 V N -0.671 119.216 119.914 -0.044 0.000 2.407 234 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 234 V C 2.546 178.623 176.094 -0.029 0.000 1.041 234 V CA 1.079 63.358 62.300 -0.035 0.000 1.040 234 V CB -0.629 31.168 31.823 -0.042 0.000 0.671 234 V HN 0.331 nan 8.190 nan 0.000 0.455 235 K N 1.200 121.580 120.400 -0.032 0.000 1.991 235 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 235 K C 2.145 178.734 176.600 -0.019 0.000 1.049 235 K CA 2.151 58.424 56.287 -0.024 0.000 0.932 235 K CB -1.725 30.762 32.500 -0.022 0.000 0.717 235 K HN 0.673 nan 8.250 nan 0.000 0.441 236 T N -1.399 113.140 114.554 -0.025 0.000 3.139 236 T HA 0.101 4.450 4.350 -0.000 0.000 0.267 236 T C 1.048 175.740 174.700 -0.012 0.000 1.164 236 T CA 0.717 62.806 62.100 -0.018 0.000 1.075 236 T CB -0.700 68.151 68.868 -0.027 0.000 0.904 236 T HN 0.455 nan 8.240 nan 0.000 0.540 237 G N 1.025 109.816 108.800 -0.014 0.000 2.341 237 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.278 237 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.278 237 G C 0.323 175.219 174.900 -0.007 0.000 1.111 237 G CA 0.129 45.224 45.100 -0.009 0.000 0.982 237 G HN 0.611 nan 8.290 nan 0.000 0.502 238 I N -0.869 119.695 120.570 -0.009 0.000 4.779 238 I HA 0.050 4.220 4.170 -0.000 0.000 0.339 238 I C 1.305 177.421 176.117 -0.001 0.000 1.293 238 I CA 0.432 61.730 61.300 -0.004 0.000 1.324 238 I CB -0.113 37.885 38.000 -0.004 0.000 1.424 238 I HN 0.356 nan 8.210 nan 0.000 0.489 239 T N 0.000 114.549 114.554 -0.009 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 239 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658