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 2bmi_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSVKISDDIS ITQLSDKVYT YVSLAEIEGW GMVPSNGMIV INNHQAALLD DATA SEQUENCE TPINDAQTEM LVNWVTDSLH AKVTTFIPNH WHGDCIGGLG YLQRKGVQSY DATA SEQUENCE ANQMTIDLAK EKGLPVPEHG FTDSLTVSLD GMPLQCYYLG GGHATDNIVV DATA SEQUENCE WLPTENILFG GCMLKDNQAT SIGNISDADV TAWPKTLDKV KAKFPSARYV DATA SEQUENCE VPGHGDYGGT ELIEHTKQIV NQYIESTSKP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.625 176.600 0.042 0.000 0.988 3 K CA 0.000 56.306 56.287 0.031 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 S N -0.332 115.386 115.700 0.030 0.000 2.632 4 S HA 0.714 5.184 4.470 0.000 0.000 0.267 4 S C 0.217 174.823 174.600 0.010 0.000 1.193 4 S CA 0.160 58.373 58.200 0.022 0.000 1.003 4 S CB 1.470 64.674 63.200 0.007 0.000 1.073 4 S HN 1.246 nan 8.310 nan 0.000 0.553 5 V N 1.203 121.109 119.914 -0.013 0.000 2.733 5 V HA 0.422 4.542 4.120 0.000 0.000 0.306 5 V C -0.868 175.181 176.094 -0.075 0.000 1.084 5 V CA -0.926 61.363 62.300 -0.019 0.000 0.905 5 V CB 2.188 34.020 31.823 0.015 0.000 1.010 5 V HN 0.810 nan 8.190 nan 0.000 0.424 6 K N 4.812 125.176 120.400 -0.060 0.000 2.270 6 K HA 0.422 4.742 4.320 0.000 0.000 0.276 6 K C 0.348 176.873 176.600 -0.126 0.000 1.023 6 K CA 0.052 56.285 56.287 -0.090 0.000 0.955 6 K CB 1.126 33.595 32.500 -0.053 0.000 0.975 6 K HN 0.781 nan 8.250 nan 0.000 0.471 7 I N -1.970 118.479 120.570 -0.202 0.000 4.026 7 I HA 0.259 4.429 4.170 0.000 0.000 0.324 7 I C -0.131 175.892 176.117 -0.156 0.000 1.474 7 I CA -0.384 60.772 61.300 -0.240 0.000 1.107 7 I CB 0.910 38.504 38.000 -0.677 0.000 1.345 7 I HN 0.369 nan 8.210 nan 0.000 0.531 8 S N -0.253 115.378 115.700 -0.116 0.000 2.645 8 S HA 0.209 4.679 4.470 0.000 0.000 0.268 8 S C -0.695 173.866 174.600 -0.065 0.000 1.110 8 S CA -0.269 57.881 58.200 -0.084 0.000 0.823 8 S CB 0.944 64.078 63.200 -0.111 0.000 1.091 8 S HN 0.253 nan 8.310 nan 0.000 0.466 9 D N 0.580 120.951 120.400 -0.047 0.000 2.264 9 D HA 0.057 4.697 4.640 0.000 0.000 0.208 9 D C 0.559 176.839 176.300 -0.034 0.000 0.966 9 D CA 1.235 55.214 54.000 -0.034 0.000 0.864 9 D CB 0.174 40.959 40.800 -0.025 0.000 0.933 9 D HN 0.481 nan 8.370 nan 0.000 0.499 10 D N -0.811 119.562 120.400 -0.044 0.000 2.474 10 D HA 0.180 4.820 4.640 0.000 0.000 0.213 10 D C 0.207 176.480 176.300 -0.044 0.000 1.120 10 D CA 0.021 54.000 54.000 -0.034 0.000 0.836 10 D CB 1.412 42.195 40.800 -0.028 0.000 1.019 10 D HN 0.205 nan 8.370 nan 0.000 0.507 11 I N 1.324 121.845 120.570 -0.082 0.000 2.433 11 I HA 0.235 4.405 4.170 0.000 0.000 0.292 11 I C -0.098 175.933 176.117 -0.142 0.000 1.001 11 I CA -0.562 60.670 61.300 -0.113 0.000 1.119 11 I CB 1.914 39.797 38.000 -0.195 0.000 1.289 11 I HN -0.214 nan 8.210 nan 0.000 0.438 12 S N 6.461 122.095 115.700 -0.111 0.000 2.568 12 S HA 0.796 5.267 4.470 0.000 0.000 0.293 12 S C -0.860 173.659 174.600 -0.136 0.000 1.089 12 S CA -0.778 57.347 58.200 -0.125 0.000 0.945 12 S CB 2.603 65.767 63.200 -0.060 0.000 1.077 12 S HN 0.564 nan 8.310 nan 0.000 0.485 13 I N 1.172 121.634 120.570 -0.180 0.000 2.647 13 I HA 0.534 4.704 4.170 0.000 0.000 0.295 13 I C -1.168 174.938 176.117 -0.017 0.000 1.078 13 I CA -0.285 60.922 61.300 -0.155 0.000 1.048 13 I CB 2.476 40.186 38.000 -0.484 0.000 1.239 13 I HN 0.836 nan 8.210 nan 0.000 0.421 14 T N 5.397 119.976 114.554 0.042 0.000 2.809 14 T HA 0.278 4.628 4.350 0.000 0.000 0.284 14 T C -0.682 174.034 174.700 0.027 0.000 0.992 14 T CA -0.378 61.751 62.100 0.048 0.000 0.957 14 T CB 1.382 70.279 68.868 0.048 0.000 0.942 14 T HN 0.542 nan 8.240 nan 0.000 0.439 15 Q N 3.290 123.097 119.800 0.012 0.000 2.295 15 Q HA 0.364 4.705 4.340 0.000 0.000 0.259 15 Q C 0.206 176.005 176.000 -0.335 0.000 0.976 15 Q CA -0.323 55.313 55.803 -0.278 0.000 0.923 15 Q CB 0.492 29.041 28.738 -0.315 0.000 1.185 15 Q HN 0.702 nan 8.270 nan 0.000 0.410 16 L N 2.093 123.051 121.223 -0.441 0.000 2.408 16 L HA 0.198 4.538 4.340 0.000 0.000 0.215 16 L C 0.630 177.369 176.870 -0.218 0.000 1.081 16 L CA 0.210 54.764 54.840 -0.477 0.000 0.840 16 L CB 0.384 42.047 42.059 -0.660 0.000 1.002 16 L HN 0.706 nan 8.230 nan 0.000 0.468 17 S N -3.087 112.459 115.700 -0.255 0.000 2.656 17 S HA 0.235 4.705 4.470 0.000 0.000 0.273 17 S C -0.138 174.315 174.600 -0.245 0.000 1.168 17 S CA -0.749 57.353 58.200 -0.163 0.000 0.817 17 S CB 1.259 64.399 63.200 -0.100 0.000 1.146 17 S HN -0.060 nan 8.310 nan 0.000 0.475 18 D N 0.713 121.019 120.400 -0.156 0.000 2.218 18 D HA 0.001 4.641 4.640 0.000 0.000 0.204 18 D C 1.015 177.231 176.300 -0.140 0.000 0.976 18 D CA 1.297 55.214 54.000 -0.138 0.000 0.853 18 D CB -0.064 40.693 40.800 -0.072 0.000 0.939 18 D HN 0.581 nan 8.370 nan 0.000 0.481 19 K N -0.468 119.851 120.400 -0.135 0.000 2.374 19 K HA 0.203 4.523 4.320 0.000 0.000 0.202 19 K C -0.320 176.235 176.600 -0.074 0.000 1.040 19 K CA -0.003 56.238 56.287 -0.077 0.000 1.085 19 K CB 2.018 34.479 32.500 -0.065 0.000 0.873 19 K HN -0.132 nan 8.250 nan 0.000 0.539 20 V N 1.377 121.172 119.914 -0.199 0.000 2.588 20 V HA 0.406 4.526 4.120 0.000 0.000 0.304 20 V C -1.272 174.625 176.094 -0.329 0.000 1.042 20 V CA -1.002 61.200 62.300 -0.162 0.000 0.877 20 V CB 1.076 32.809 31.823 -0.150 0.000 0.996 20 V HN 0.015 nan 8.190 nan 0.000 0.425 21 Y N 1.092 121.352 120.300 -0.067 0.000 2.512 21 Y HA 0.699 5.249 4.550 0.000 0.000 0.348 21 Y C 0.316 176.130 175.900 -0.143 0.000 0.990 21 Y CA -0.752 57.303 58.100 -0.075 0.000 1.033 21 Y CB 2.450 40.941 38.460 0.052 0.000 1.259 21 Y HN 0.538 nan 8.280 nan 0.000 0.461 22 T N 2.729 117.259 114.554 -0.040 0.000 2.824 22 T HA 0.547 4.898 4.350 0.000 0.000 0.282 22 T C -1.380 173.261 174.700 -0.098 0.000 0.993 22 T CA -0.540 61.444 62.100 -0.194 0.000 0.967 22 T CB 0.101 68.776 68.868 -0.321 0.000 0.960 22 T HN 0.485 nan 8.240 nan 0.000 0.441 23 Y N 2.729 122.940 120.300 -0.149 0.000 2.496 23 Y HA 0.842 5.392 4.550 0.000 0.000 0.331 23 Y C -1.237 174.596 175.900 -0.111 0.000 1.140 23 Y CA -1.477 56.533 58.100 -0.149 0.000 1.166 23 Y CB 0.875 39.227 38.460 -0.180 0.000 1.249 23 Y HN 0.278 nan 8.280 nan 0.000 0.479 24 V N 2.532 122.547 119.914 0.168 0.000 2.407 24 V HA 0.408 4.529 4.120 0.000 0.000 0.291 24 V C -0.593 175.612 176.094 0.185 0.000 1.018 24 V CA -0.650 61.718 62.300 0.112 0.000 0.842 24 V CB 1.152 33.000 31.823 0.042 0.000 0.996 24 V HN 0.878 nan 8.190 nan 0.000 0.426 25 S N 6.128 121.966 115.700 0.231 0.000 2.474 25 S HA 0.700 5.171 4.470 0.000 0.000 0.321 25 S C -0.744 173.912 174.600 0.094 0.000 1.080 25 S CA -0.500 57.786 58.200 0.144 0.000 1.106 25 S CB 0.482 63.800 63.200 0.196 0.000 0.984 25 S HN 0.596 nan 8.310 nan 0.000 0.464 26 L N 4.346 125.599 121.223 0.049 0.000 2.275 26 L HA 0.793 5.133 4.340 0.000 0.000 0.288 26 L C 0.094 176.985 176.870 0.036 0.000 1.046 26 L CA -0.448 54.420 54.840 0.046 0.000 0.805 26 L CB 1.409 43.487 42.059 0.031 0.000 1.193 26 L HN 0.797 nan 8.230 nan 0.000 0.426 27 A N 3.195 126.042 122.820 0.046 0.000 2.520 27 A HA 0.416 4.736 4.320 0.000 0.000 0.298 27 A C -0.885 176.728 177.584 0.048 0.000 1.051 27 A CA -0.618 51.442 52.037 0.038 0.000 0.690 27 A CB 1.629 20.651 19.000 0.036 0.000 1.281 27 A HN 0.652 nan 8.150 nan 0.000 0.402 28 E N 1.432 121.659 120.200 0.045 0.000 2.360 28 E HA 0.381 4.731 4.350 0.000 0.000 0.269 28 E C -1.111 175.535 176.600 0.078 0.000 1.022 28 E CA 0.148 56.586 56.400 0.063 0.000 0.887 28 E CB 0.472 30.203 29.700 0.051 0.000 0.990 28 E HN 0.509 nan 8.360 nan 0.000 0.426 29 I N 4.640 125.284 120.570 0.123 0.000 2.439 29 I HA 0.061 4.231 4.170 0.000 0.000 0.285 29 I C -0.037 176.229 176.117 0.249 0.000 1.021 29 I CA -0.686 60.712 61.300 0.163 0.000 1.091 29 I CB 1.585 39.663 38.000 0.129 0.000 1.242 29 I HN 0.473 nan 8.210 nan 0.000 0.439 30 E N 6.015 126.320 120.200 0.176 0.000 3.250 30 E HA -0.097 4.254 4.350 0.000 0.000 0.244 30 E C 1.106 177.760 176.600 0.090 0.000 0.931 30 E CA 0.835 57.306 56.400 0.119 0.000 0.954 30 E CB -0.157 29.598 29.700 0.090 0.000 0.894 30 E HN 1.038 nan 8.360 nan 0.000 0.560 31 G N 2.906 111.671 108.800 -0.059 0.000 2.176 31 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 31 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 31 G C 0.148 174.709 174.900 -0.566 0.000 0.979 31 G CA 0.164 45.065 45.100 -0.333 0.000 0.641 31 G HN 0.640 nan 8.290 nan 0.000 0.530 32 W N 0.528 121.824 121.300 -0.005 0.000 2.714 32 W HA 0.513 5.174 4.660 0.000 0.000 0.353 32 W C 1.519 178.035 176.519 -0.006 0.000 0.999 32 W CA 0.540 57.880 57.345 -0.008 0.000 1.629 32 W CB 0.427 29.878 29.460 -0.015 0.000 1.106 32 W HN 1.137 nan 8.180 nan 0.000 0.545 33 G N 1.625 110.518 108.800 0.155 0.000 2.598 33 G HA2 -0.271 3.690 3.960 0.000 0.000 0.244 33 G HA3 -0.271 3.690 3.960 0.000 0.000 0.244 33 G C -0.096 174.872 174.900 0.113 0.000 1.302 33 G CA -0.379 44.782 45.100 0.102 0.000 0.903 33 G HN -0.132 nan 8.290 nan 0.000 0.575 34 M N 0.717 120.365 119.600 0.079 0.000 2.292 34 M HA 0.386 4.867 4.480 0.000 0.000 0.342 34 M C 0.410 176.753 176.300 0.072 0.000 1.538 34 M CA 0.034 55.374 55.300 0.066 0.000 1.163 34 M CB 0.088 32.715 32.600 0.045 0.000 1.823 34 M HN 0.415 nan 8.290 nan 0.000 0.462 35 V N 7.677 127.633 119.914 0.069 0.000 2.427 35 V HA 0.476 4.596 4.120 0.000 0.000 0.286 35 V C -1.965 174.174 176.094 0.075 0.000 1.034 35 V CA -1.369 60.962 62.300 0.051 0.000 0.893 35 V CB 1.679 33.504 31.823 0.003 0.000 0.982 35 V HN 0.625 nan 8.190 nan 0.000 0.452 36 P HA 0.416 nan 4.420 nan 0.000 0.292 36 P C -0.936 176.513 177.300 0.248 0.000 1.283 36 P CA -0.384 62.794 63.100 0.130 0.000 0.835 36 P CB 1.833 33.590 31.700 0.095 0.000 1.017 37 S N 1.924 117.730 115.700 0.177 0.000 2.548 37 S HA 0.563 5.033 4.470 0.000 0.000 0.286 37 S C -0.511 174.066 174.600 -0.040 0.000 1.098 37 S CA -0.806 57.441 58.200 0.077 0.000 0.930 37 S CB 1.039 64.303 63.200 0.107 0.000 1.070 37 S HN 0.277 nan 8.310 nan 0.000 0.480 38 N N 0.408 118.980 118.700 -0.213 0.000 2.477 38 N HA 0.881 5.621 4.740 0.000 0.000 0.284 38 N C 0.110 175.210 175.510 -0.683 0.000 1.182 38 N CA -0.276 52.527 53.050 -0.411 0.000 0.949 38 N CB 1.661 39.994 38.487 -0.257 0.000 1.204 38 N HN 1.067 nan 8.380 nan 0.000 0.526 39 G N -0.703 107.272 108.800 -1.376 0.000 2.548 39 G HA2 0.608 4.568 3.960 0.000 0.000 0.301 39 G HA3 0.608 4.568 3.960 0.000 0.000 0.301 39 G C -1.593 172.592 174.900 -1.192 0.000 1.349 39 G CA -0.488 43.802 45.100 -1.350 0.000 0.792 39 G HN 0.274 nan 8.290 nan 0.000 0.481 40 M N 0.185 119.421 119.600 -0.606 0.000 2.550 40 M HA 0.555 5.035 4.480 0.000 0.000 0.292 40 M C -1.278 175.054 176.300 0.054 0.000 1.221 40 M CA -0.763 54.362 55.300 -0.291 0.000 0.873 40 M CB 1.834 34.233 32.600 -0.334 0.000 1.727 40 M HN 0.338 nan 8.290 nan 0.000 0.459 41 I N 2.766 123.414 120.570 0.129 0.000 2.439 41 I HA 0.519 4.689 4.170 0.000 0.000 0.285 41 I C -0.658 175.567 176.117 0.181 0.000 1.021 41 I CA -0.707 60.709 61.300 0.194 0.000 1.091 41 I CB 1.676 39.827 38.000 0.251 0.000 1.242 41 I HN 0.329 nan 8.210 nan 0.000 0.439 42 V N 6.664 126.649 119.914 0.119 0.000 2.459 42 V HA 0.543 4.663 4.120 0.000 0.000 0.295 42 V C 0.050 176.189 176.094 0.075 0.000 1.029 42 V CA -0.557 61.791 62.300 0.079 0.000 0.874 42 V CB 2.652 34.489 31.823 0.023 0.000 0.985 42 V HN 0.395 nan 8.190 nan 0.000 0.438 43 I N 3.920 124.529 120.570 0.065 0.000 2.465 43 I HA 0.532 4.702 4.170 0.000 0.000 0.291 43 I C -0.648 175.455 176.117 -0.023 0.000 1.014 43 I CA -0.485 60.830 61.300 0.025 0.000 1.093 43 I CB 1.871 39.892 38.000 0.035 0.000 1.267 43 I HN 0.682 nan 8.210 nan 0.000 0.431 44 N N 5.275 123.953 118.700 -0.036 0.000 2.478 44 N HA 0.321 5.061 4.740 0.000 0.000 0.291 44 N C -0.669 174.818 175.510 -0.038 0.000 1.090 44 N CA -0.221 52.802 53.050 -0.044 0.000 0.911 44 N CB 0.943 39.413 38.487 -0.028 0.000 1.546 44 N HN 0.460 nan 8.380 nan 0.000 0.500 45 N N 3.429 122.098 118.700 -0.052 0.000 2.727 45 N HA -0.217 4.523 4.740 0.000 0.000 0.249 45 N C -0.824 174.739 175.510 0.088 0.000 1.048 45 N CA 1.149 54.212 53.050 0.021 0.000 0.714 45 N CB -1.585 36.927 38.487 0.041 0.000 0.959 45 N HN 0.781 nan 8.380 nan 0.000 0.544 46 H N -2.956 116.126 119.070 0.020 0.000 2.861 46 H HA -0.219 4.337 4.556 0.000 0.000 0.289 46 H C -0.186 175.152 175.328 0.018 0.000 1.176 46 H CA 1.426 57.486 56.048 0.020 0.000 1.146 46 H CB -1.386 28.390 29.762 0.023 0.000 1.330 46 H HN 0.616 nan 8.280 nan 0.000 0.379 47 Q N -0.346 119.490 119.800 0.061 0.000 2.340 47 Q HA 0.777 5.117 4.340 0.000 0.000 0.268 47 Q C -0.485 175.539 176.000 0.040 0.000 1.031 47 Q CA -0.211 55.626 55.803 0.057 0.000 0.804 47 Q CB 2.794 31.563 28.738 0.052 0.000 1.286 47 Q HN 0.389 nan 8.270 nan 0.000 0.448 48 A N 1.302 124.155 122.820 0.054 0.000 2.374 48 A HA 0.919 5.239 4.320 0.000 0.000 0.317 48 A C -1.255 176.384 177.584 0.091 0.000 1.094 48 A CA -0.573 51.502 52.037 0.063 0.000 0.765 48 A CB 1.491 20.527 19.000 0.060 0.000 1.268 48 A HN 0.696 nan 8.150 nan 0.000 0.438 49 A N 0.983 123.861 122.820 0.097 0.000 2.331 49 A HA 0.658 4.978 4.320 0.000 0.000 0.320 49 A C -1.092 176.585 177.584 0.154 0.000 1.138 49 A CA -0.427 51.682 52.037 0.121 0.000 0.790 49 A CB 0.853 19.897 19.000 0.073 0.000 1.206 49 A HN 1.476 nan 8.150 nan 0.000 0.470 50 L N 3.560 124.921 121.223 0.229 0.000 2.287 50 L HA 0.580 4.920 4.340 0.000 0.000 0.287 50 L C -1.066 175.978 176.870 0.290 0.000 1.022 50 L CA -0.225 54.794 54.840 0.297 0.000 0.814 50 L CB 0.911 43.191 42.059 0.368 0.000 1.217 50 L HN 0.587 nan 8.230 nan 0.000 0.420 51 L N 5.441 126.784 121.223 0.199 0.000 2.283 51 L HA 0.502 4.842 4.340 0.000 0.000 0.281 51 L C -0.913 176.110 176.870 0.255 0.000 1.033 51 L CA -0.724 54.203 54.840 0.146 0.000 0.848 51 L CB 0.454 42.608 42.059 0.157 0.000 1.226 51 L HN 0.650 nan 8.230 nan 0.000 0.429 52 D N 0.419 121.023 120.400 0.341 0.000 10.684 52 D HA -0.114 4.526 4.640 0.000 0.000 0.325 52 D C -0.137 176.518 176.300 0.590 0.000 3.125 52 D CA 0.906 55.190 54.000 0.472 0.000 2.753 52 D CB 0.311 41.327 40.800 0.361 0.000 1.213 52 D HN 0.721 nan 8.370 nan 0.000 0.939 53 T N -1.144 113.700 114.554 0.483 0.000 2.952 53 T HA 0.828 5.178 4.350 0.000 0.000 0.286 53 T C -2.599 172.237 174.700 0.227 0.000 1.024 53 T CA -1.763 60.501 62.100 0.274 0.000 1.029 53 T CB 2.273 71.173 68.868 0.054 0.000 1.094 53 T HN 0.004 nan 8.240 nan 0.000 0.515 54 P HA 0.265 nan 4.420 nan 0.000 0.280 54 P C 0.939 178.282 177.300 0.071 0.000 1.278 54 P CA -0.523 62.636 63.100 0.098 0.000 0.787 54 P CB 0.283 31.964 31.700 -0.031 0.000 1.163 55 I N -0.702 119.903 120.570 0.059 0.000 2.567 55 I HA -0.179 3.991 4.170 0.000 0.000 0.257 55 I C 0.864 176.996 176.117 0.025 0.000 1.184 55 I CA 1.740 63.067 61.300 0.046 0.000 1.451 55 I CB -0.802 37.225 38.000 0.045 0.000 1.089 55 I HN 0.466 nan 8.210 nan 0.000 0.441 56 N N -3.127 115.574 118.700 0.002 0.000 2.902 56 N HA 0.215 4.955 4.740 0.000 0.000 0.268 56 N C 0.120 175.603 175.510 -0.045 0.000 1.450 56 N CA -0.667 52.375 53.050 -0.013 0.000 0.819 56 N CB 0.220 38.697 38.487 -0.018 0.000 1.540 56 N HN -0.316 nan 8.380 nan 0.000 0.545 57 D N -0.173 120.196 120.400 -0.051 0.000 2.117 57 D HA -0.054 4.586 4.640 0.000 0.000 0.198 57 D C 1.812 177.967 176.300 -0.243 0.000 0.982 57 D CA 1.926 55.865 54.000 -0.102 0.000 0.828 57 D CB -0.645 40.126 40.800 -0.049 0.000 0.967 57 D HN 0.658 nan 8.370 nan 0.000 0.464 58 A N 0.896 123.612 122.820 -0.173 0.000 1.883 58 A HA -0.225 4.095 4.320 0.000 0.000 0.217 58 A C 2.087 179.551 177.584 -0.200 0.000 1.186 58 A CA 1.449 53.373 52.037 -0.189 0.000 0.624 58 A CB -0.440 18.492 19.000 -0.113 0.000 0.822 58 A HN 0.105 nan 8.150 nan 0.000 0.444 59 Q N -0.827 118.881 119.800 -0.154 0.000 2.245 59 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 59 Q C 2.094 177.978 176.000 -0.194 0.000 0.955 59 Q CA 1.691 57.403 55.803 -0.152 0.000 0.870 59 Q CB -0.681 27.993 28.738 -0.106 0.000 0.945 59 Q HN 0.693 nan 8.270 nan 0.000 0.461 60 T N 0.908 115.344 114.554 -0.197 0.000 2.857 60 T HA -0.131 4.219 4.350 0.000 0.000 0.266 60 T C 1.726 176.298 174.700 -0.212 0.000 1.048 60 T CA 1.320 63.322 62.100 -0.163 0.000 1.139 60 T CB 0.019 68.854 68.868 -0.055 0.000 0.874 60 T HN 0.403 nan 8.240 nan 0.000 0.455 61 E N 0.420 120.313 120.200 -0.513 0.000 2.106 61 E HA -0.112 4.238 4.350 0.000 0.000 0.192 61 E C 2.114 178.576 176.600 -0.229 0.000 0.984 61 E CA 0.792 56.804 56.400 -0.647 0.000 0.806 61 E CB -0.045 29.106 29.700 -0.915 0.000 0.750 61 E HN 0.218 nan 8.360 nan 0.000 0.458 62 M N 0.402 119.886 119.600 -0.193 0.000 2.086 62 M HA -0.134 4.346 4.480 0.000 0.000 0.261 62 M C 2.384 178.650 176.300 -0.056 0.000 1.067 62 M CA 0.971 56.206 55.300 -0.108 0.000 1.116 62 M CB -0.939 31.587 32.600 -0.123 0.000 1.348 62 M HN 0.278 nan 8.290 nan 0.000 0.407 63 L N 0.063 121.218 121.223 -0.113 0.000 1.994 63 L HA -0.111 4.229 4.340 0.000 0.000 0.208 63 L C 2.332 179.242 176.870 0.067 0.000 1.071 63 L CA 1.569 56.348 54.840 -0.102 0.000 0.745 63 L CB -0.861 41.025 42.059 -0.288 0.000 0.892 63 L HN 0.042 nan 8.230 nan 0.000 0.431 64 V N 0.272 120.223 119.914 0.063 0.000 2.407 64 V HA -0.250 3.870 4.120 0.000 0.000 0.248 64 V C 2.347 178.501 176.094 0.100 0.000 1.055 64 V CA 1.696 64.067 62.300 0.119 0.000 1.049 64 V CB -0.915 31.036 31.823 0.213 0.000 0.662 64 V HN 0.512 nan 8.190 nan 0.000 0.455 65 N N -1.083 117.668 118.700 0.085 0.000 2.244 65 N HA -0.196 4.544 4.740 0.000 0.000 0.183 65 N C 1.434 176.979 175.510 0.057 0.000 1.016 65 N CA 1.442 54.526 53.050 0.058 0.000 0.866 65 N CB -0.356 38.153 38.487 0.037 0.000 0.980 65 N HN 0.744 nan 8.380 nan 0.000 0.430 66 W N 1.596 122.839 121.300 -0.095 0.000 2.388 66 W HA -0.068 4.593 4.660 0.000 0.000 0.294 66 W C 1.804 178.233 176.519 -0.150 0.000 1.212 66 W CA 0.732 58.003 57.345 -0.124 0.000 1.271 66 W CB -0.307 29.068 29.460 -0.142 0.000 1.126 66 W HN -0.239 nan 8.180 nan 0.000 0.535 67 V N 0.541 120.404 119.914 -0.085 0.000 2.343 67 V HA -0.344 3.776 4.120 0.000 0.000 0.247 67 V C 2.213 178.109 176.094 -0.330 0.000 1.051 67 V CA 2.459 64.583 62.300 -0.292 0.000 1.036 67 V CB -1.430 30.374 31.823 -0.031 0.000 0.654 67 V HN 0.221 nan 8.190 nan 0.000 0.451 68 T N -0.327 114.115 114.554 -0.186 0.000 2.698 68 T HA -0.147 4.203 4.350 0.000 0.000 0.260 68 T C 1.675 176.237 174.700 -0.230 0.000 1.044 68 T CA 1.662 63.677 62.100 -0.142 0.000 1.149 68 T CB -0.350 68.487 68.868 -0.051 0.000 0.864 68 T HN 0.473 nan 8.240 nan 0.000 0.419 69 D N 0.999 121.255 120.400 -0.241 0.000 2.097 69 D HA -0.000 4.640 4.640 0.000 0.000 0.197 69 D C 2.295 178.306 176.300 -0.481 0.000 0.984 69 D CA 1.068 54.920 54.000 -0.245 0.000 0.826 69 D CB -0.288 40.431 40.800 -0.135 0.000 0.973 69 D HN 0.254 nan 8.370 nan 0.000 0.460 70 S N -0.645 114.606 115.700 -0.748 0.000 2.492 70 S HA 0.205 4.675 4.470 0.000 0.000 0.218 70 S C 1.834 175.813 174.600 -1.036 0.000 1.016 70 S CA -0.057 57.599 58.200 -0.907 0.000 0.916 70 S CB 0.658 63.213 63.200 -1.075 0.000 0.791 70 S HN 0.161 nan 8.310 nan 0.000 0.513 71 L N 0.086 120.711 121.223 -0.997 0.000 2.638 71 L HA 0.315 4.655 4.340 0.000 0.000 0.232 71 L C -0.229 176.442 176.870 -0.332 0.000 1.099 71 L CA 0.125 54.582 54.840 -0.639 0.000 0.883 71 L CB -0.329 41.390 42.059 -0.566 0.000 1.136 71 L HN 0.354 nan 8.230 nan 0.000 0.492 72 H N -0.678 118.330 119.070 -0.104 0.000 2.741 72 H HA -0.140 4.416 4.556 0.000 0.000 0.305 72 H C 0.228 175.642 175.328 0.144 0.000 1.169 72 H CA 0.279 56.335 56.048 0.013 0.000 1.144 72 H CB -1.370 28.416 29.762 0.040 0.000 1.397 72 H HN 0.477 nan 8.280 nan 0.000 0.409 73 A N 0.688 123.553 122.820 0.075 0.000 2.355 73 A HA 0.610 4.930 4.320 0.000 0.000 0.324 73 A C -0.084 177.522 177.584 0.037 0.000 1.117 73 A CA -0.856 51.230 52.037 0.082 0.000 0.785 73 A CB 1.536 20.535 19.000 -0.002 0.000 1.254 73 A HN 0.271 nan 8.150 nan 0.000 0.453 74 K N 1.930 122.364 120.400 0.057 0.000 2.183 74 K HA 0.526 4.846 4.320 0.000 0.000 0.274 74 K C -1.134 175.494 176.600 0.047 0.000 1.009 74 K CA -0.442 55.870 56.287 0.041 0.000 0.888 74 K CB 1.170 33.696 32.500 0.043 0.000 1.078 74 K HN 0.415 nan 8.250 nan 0.000 0.459 75 V N 4.843 124.785 119.914 0.046 0.000 2.405 75 V HA 0.020 4.141 4.120 0.000 0.000 0.264 75 V C 1.221 177.356 176.094 0.069 0.000 1.048 75 V CA 0.183 62.524 62.300 0.068 0.000 0.966 75 V CB 0.527 32.395 31.823 0.075 0.000 1.015 75 V HN 1.071 nan 8.190 nan 0.000 0.477 76 T N 0.172 114.781 114.554 0.092 0.000 2.969 76 T HA 0.142 4.493 4.350 0.000 0.000 0.250 76 T C 0.672 175.468 174.700 0.160 0.000 1.021 76 T CA 0.054 62.215 62.100 0.101 0.000 1.003 76 T CB 0.413 69.337 68.868 0.093 0.000 1.040 76 T HN 0.531 nan 8.240 nan 0.000 0.492 77 T N 1.927 116.596 114.554 0.192 0.000 2.876 77 T HA 0.672 5.023 4.350 0.000 0.000 0.289 77 T C -2.001 172.902 174.700 0.339 0.000 1.014 77 T CA -0.554 61.715 62.100 0.282 0.000 0.986 77 T CB 2.019 71.013 68.868 0.210 0.000 1.021 77 T HN 0.268 nan 8.240 nan 0.000 0.458 78 F N 2.937 123.027 119.950 0.234 0.000 2.574 78 F HA 0.761 5.288 4.527 0.000 0.000 0.313 78 F C -2.035 173.919 175.800 0.256 0.000 1.130 78 F CA -1.293 56.823 58.000 0.193 0.000 0.936 78 F CB 1.033 40.108 39.000 0.123 0.000 1.219 78 F HN 0.472 nan 8.300 nan 0.000 0.445 79 I N 7.850 127.911 120.570 -0.847 0.000 2.512 79 I HA 0.416 4.587 4.170 0.000 0.000 0.287 79 I C -2.657 172.956 176.117 -0.840 0.000 1.069 79 I CA -1.772 59.168 61.300 -0.600 0.000 1.056 79 I CB 2.607 40.526 38.000 -0.135 0.000 1.229 79 I HN 0.349 nan 8.210 nan 0.000 0.429 80 P HA 0.210 nan 4.420 nan 0.000 0.293 80 P C -0.297 176.974 177.300 -0.048 0.000 1.291 80 P CA -0.555 62.421 63.100 -0.207 0.000 0.867 80 P CB 1.908 33.645 31.700 0.061 0.000 1.074 81 N N 1.401 120.087 118.700 -0.022 0.000 2.188 81 N HA -0.116 4.624 4.740 0.000 0.000 0.184 81 N C 0.401 175.974 175.510 0.105 0.000 1.018 81 N CA 1.225 54.270 53.050 -0.009 0.000 0.858 81 N CB 0.157 38.607 38.487 -0.062 0.000 0.989 81 N HN 0.659 nan 8.380 nan 0.000 0.426 82 H N -3.442 115.601 119.070 -0.044 0.000 2.888 82 H HA 0.013 4.569 4.556 0.000 0.000 0.267 82 H C 0.281 175.610 175.328 0.002 0.000 1.482 82 H CA -0.660 55.350 56.048 -0.064 0.000 1.165 82 H CB -0.687 28.956 29.762 -0.198 0.000 1.866 82 H HN 0.153 nan 8.280 nan 0.000 0.599 83 W N 0.967 122.251 121.300 -0.027 0.000 2.937 83 W HA 0.177 4.837 4.660 0.000 0.000 0.245 83 W C -0.532 176.031 176.519 0.074 0.000 1.306 83 W CA -0.069 57.275 57.345 -0.001 0.000 1.470 83 W CB -1.051 28.422 29.460 0.022 0.000 1.132 83 W HN 0.420 nan 8.180 nan 0.000 0.675 84 H N -0.106 118.583 119.070 -0.635 0.000 2.801 84 H HA 0.111 4.667 4.556 0.000 0.000 0.377 84 H C 1.891 177.091 175.328 -0.213 0.000 1.304 84 H CA 0.188 55.904 56.048 -0.554 0.000 1.451 84 H CB 0.956 30.456 29.762 -0.438 0.000 1.474 84 H HN 0.011 nan 8.280 nan 0.000 0.620 85 G N 0.504 109.309 108.800 0.008 0.000 2.432 85 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 85 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 85 G C 0.886 175.813 174.900 0.046 0.000 1.135 85 G CA 0.884 46.008 45.100 0.039 0.000 0.767 85 G HN 0.817 nan 8.290 nan 0.000 0.550 86 D N -0.413 120.011 120.400 0.039 0.000 2.332 86 D HA 0.059 4.699 4.640 0.000 0.000 0.244 86 D C 1.429 177.756 176.300 0.046 0.000 1.136 86 D CA 0.075 54.116 54.000 0.069 0.000 0.884 86 D CB -0.379 40.492 40.800 0.119 0.000 0.906 86 D HN 0.332 nan 8.370 nan 0.000 0.520 87 C N -0.371 118.943 119.300 0.023 0.000 2.709 87 C HA 0.265 4.725 4.460 0.000 0.000 0.504 87 C C 1.846 176.985 174.990 0.248 0.000 1.338 87 C CA -0.313 58.747 59.018 0.070 0.000 2.606 87 C CB 0.089 27.721 27.740 -0.179 0.000 3.196 87 C HN 0.482 nan 8.230 nan 0.000 0.538 88 I N -0.701 119.970 120.570 0.168 0.000 4.102 88 I HA 0.427 4.597 4.170 0.000 0.000 0.325 88 I C 1.611 177.771 176.117 0.072 0.000 1.471 88 I CA 0.595 61.994 61.300 0.166 0.000 1.133 88 I CB -0.548 37.571 38.000 0.199 0.000 1.184 88 I HN 0.125 nan 8.210 nan 0.000 0.451 89 G N 1.819 110.662 108.800 0.070 0.000 2.485 89 G HA2 -0.170 3.791 3.960 0.000 0.000 0.221 89 G HA3 -0.170 3.791 3.960 0.000 0.000 0.221 89 G C 1.322 176.233 174.900 0.017 0.000 1.115 89 G CA 0.993 46.122 45.100 0.048 0.000 0.751 89 G HN 0.579 nan 8.290 nan 0.000 0.567 90 G N -0.299 108.494 108.800 -0.011 0.000 3.277 90 G HA2 0.245 4.205 3.960 0.000 0.000 0.243 90 G HA3 0.245 4.205 3.960 0.000 0.000 0.243 90 G C 1.317 176.168 174.900 -0.082 0.000 1.107 90 G CA 0.132 45.218 45.100 -0.023 0.000 0.771 90 G HN 0.293 nan 8.290 nan 0.000 0.544 91 L N 1.595 122.720 121.223 -0.163 0.000 2.127 91 L HA 0.111 4.451 4.340 0.000 0.000 0.211 91 L C 2.534 179.330 176.870 -0.124 0.000 1.089 91 L CA 2.072 56.761 54.840 -0.251 0.000 0.757 91 L CB -0.649 41.300 42.059 -0.182 0.000 0.899 91 L HN 0.143 nan 8.230 nan 0.000 0.434 92 G N -1.548 107.228 108.800 -0.040 0.000 2.422 92 G HA2 -0.383 3.577 3.960 0.000 0.000 0.218 92 G HA3 -0.383 3.577 3.960 0.000 0.000 0.218 92 G C 1.559 176.459 174.900 0.001 0.000 1.146 92 G CA 0.977 46.070 45.100 -0.013 0.000 0.769 92 G HN 0.562 nan 8.290 nan 0.000 0.547 93 Y N 1.130 121.379 120.300 -0.085 0.000 2.220 93 Y HA 0.097 4.647 4.550 0.000 0.000 0.291 93 Y C 2.449 178.299 175.900 -0.084 0.000 1.129 93 Y CA 1.019 59.074 58.100 -0.074 0.000 1.161 93 Y CB -0.272 38.144 38.460 -0.073 0.000 0.997 93 Y HN 0.098 nan 8.280 nan 0.000 0.522 94 L N 0.159 121.159 121.223 -0.370 0.000 2.083 94 L HA -0.240 4.100 4.340 0.000 0.000 0.209 94 L C 2.495 179.184 176.870 -0.302 0.000 1.083 94 L CA 1.606 56.190 54.840 -0.426 0.000 0.752 94 L CB -0.609 41.257 42.059 -0.322 0.000 0.899 94 L HN 0.325 nan 8.230 nan 0.000 0.433 95 Q N -0.435 119.239 119.800 -0.210 0.000 2.123 95 Q HA -0.140 4.200 4.340 0.000 0.000 0.199 95 Q C 2.338 178.255 176.000 -0.138 0.000 0.966 95 Q CA 0.949 56.667 55.803 -0.141 0.000 0.845 95 Q CB -0.042 28.637 28.738 -0.098 0.000 0.907 95 Q HN 0.427 nan 8.270 nan 0.000 0.439 96 R N 0.508 120.917 120.500 -0.152 0.000 2.120 96 R HA -0.075 4.265 4.340 0.000 0.000 0.234 96 R C 1.543 177.747 176.300 -0.160 0.000 1.123 96 R CA 0.787 56.815 56.100 -0.120 0.000 0.975 96 R CB 0.130 30.384 30.300 -0.078 0.000 0.866 96 R HN -0.018 nan 8.270 nan 0.000 0.446 97 K N -0.723 119.512 120.400 -0.276 0.000 2.444 97 K HA 0.086 4.407 4.320 0.000 0.000 0.193 97 K C 0.931 177.437 176.600 -0.157 0.000 1.024 97 K CA 0.683 56.816 56.287 -0.258 0.000 1.077 97 K CB 0.655 32.882 32.500 -0.455 0.000 0.833 97 K HN 0.401 nan 8.250 nan 0.000 0.517 98 G N 1.039 109.762 108.800 -0.128 0.000 2.143 98 G HA2 -0.241 3.719 3.960 0.000 0.000 0.249 98 G HA3 -0.241 3.719 3.960 0.000 0.000 0.249 98 G C 0.159 175.028 174.900 -0.052 0.000 0.981 98 G CA 0.237 45.292 45.100 -0.075 0.000 0.665 98 G HN 0.117 nan 8.290 nan 0.000 0.528 99 V N 1.406 121.277 119.914 -0.071 0.000 2.572 99 V HA 0.260 4.380 4.120 0.000 0.000 0.291 99 V C 0.976 177.081 176.094 0.018 0.000 1.039 99 V CA 0.212 62.507 62.300 -0.008 0.000 1.055 99 V CB 1.208 33.021 31.823 -0.016 0.000 0.969 99 V HN 0.524 nan 8.190 nan 0.000 0.482 100 Q N 3.069 122.908 119.800 0.065 0.000 2.299 100 Q HA 0.550 4.890 4.340 0.000 0.000 0.246 100 Q C -0.062 175.940 176.000 0.004 0.000 0.935 100 Q CA -0.307 55.498 55.803 0.004 0.000 0.887 100 Q CB 1.351 30.120 28.738 0.051 0.000 1.223 100 Q HN 0.905 nan 8.270 nan 0.000 0.439 101 S N 0.680 116.243 115.700 -0.228 0.000 2.570 101 S HA 0.745 5.215 4.470 0.000 0.000 0.286 101 S C -1.410 172.926 174.600 -0.439 0.000 1.099 101 S CA -0.827 57.312 58.200 -0.102 0.000 0.913 101 S CB 0.885 64.202 63.200 0.196 0.000 1.085 101 S HN 0.478 nan 8.310 nan 0.000 0.480 102 Y N -0.306 120.068 120.300 0.123 0.000 2.492 102 Y HA 0.868 5.418 4.550 0.000 0.000 0.346 102 Y C 0.157 176.136 175.900 0.131 0.000 0.997 102 Y CA -0.747 57.455 58.100 0.169 0.000 1.025 102 Y CB 2.067 40.643 38.460 0.194 0.000 1.263 102 Y HN 1.225 nan 8.280 nan 0.000 0.454 103 A N 1.447 124.446 122.820 0.298 0.000 2.564 103 A HA 0.486 4.806 4.320 0.000 0.000 0.291 103 A C -1.513 175.965 177.584 -0.177 0.000 1.102 103 A CA -1.016 51.099 52.037 0.129 0.000 0.660 103 A CB 1.227 20.252 19.000 0.041 0.000 1.283 103 A HN 0.659 nan 8.150 nan 0.000 0.430 104 N N 0.106 118.505 118.700 -0.501 0.000 2.454 104 N HA 0.012 4.752 4.740 0.000 0.000 0.260 104 N C 0.809 176.030 175.510 -0.481 0.000 1.218 104 N CA 0.424 52.919 53.050 -0.925 0.000 0.904 104 N CB 1.384 39.493 38.487 -0.631 0.000 1.065 104 N HN 0.703 nan 8.380 nan 0.000 0.462 105 Q N 3.819 123.361 119.800 -0.431 0.000 2.234 105 Q HA -0.099 4.241 4.340 0.000 0.000 0.206 105 Q C 1.592 177.468 176.000 -0.206 0.000 0.980 105 Q CA 1.810 57.481 55.803 -0.219 0.000 0.869 105 Q CB -0.058 28.592 28.738 -0.147 0.000 0.912 105 Q HN 0.816 nan 8.270 nan 0.000 0.436 106 M N -1.362 118.066 119.600 -0.287 0.000 2.175 106 M HA -0.138 4.342 4.480 0.000 0.000 0.264 106 M C 1.871 178.081 176.300 -0.150 0.000 1.063 106 M CA 1.801 56.960 55.300 -0.234 0.000 1.119 106 M CB -0.213 32.190 32.600 -0.328 0.000 1.377 106 M HN 0.130 nan 8.290 nan 0.000 0.415 107 T N 0.979 115.456 114.554 -0.128 0.000 2.821 107 T HA -0.053 4.298 4.350 0.000 0.000 0.267 107 T C 1.744 176.435 174.700 -0.014 0.000 1.046 107 T CA 1.119 63.217 62.100 -0.004 0.000 1.139 107 T CB -0.266 68.615 68.868 0.021 0.000 0.871 107 T HN 0.320 nan 8.240 nan 0.000 0.454 108 I N 1.253 121.789 120.570 -0.056 0.000 2.252 108 I HA -0.154 4.016 4.170 0.000 0.000 0.245 108 I C 2.244 178.320 176.117 -0.069 0.000 1.102 108 I CA 1.142 62.414 61.300 -0.047 0.000 1.385 108 I CB -0.342 37.627 38.000 -0.053 0.000 1.064 108 I HN 0.139 nan 8.210 nan 0.000 0.414 109 D N 0.902 121.246 120.400 -0.094 0.000 2.117 109 D HA -0.117 4.523 4.640 0.000 0.000 0.198 109 D C 2.365 178.577 176.300 -0.146 0.000 0.982 109 D CA 1.188 55.124 54.000 -0.107 0.000 0.828 109 D CB -0.206 40.529 40.800 -0.109 0.000 0.967 109 D HN 0.295 nan 8.370 nan 0.000 0.464 110 L N 0.684 121.793 121.223 -0.190 0.000 2.056 110 L HA -0.118 4.223 4.340 0.000 0.000 0.207 110 L C 2.551 179.229 176.870 -0.321 0.000 1.078 110 L CA 1.077 55.707 54.840 -0.350 0.000 0.749 110 L CB -0.380 41.367 42.059 -0.520 0.000 0.901 110 L HN -0.029 nan 8.230 nan 0.000 0.433 111 A N -0.058 122.673 122.820 -0.148 0.000 1.902 111 A HA -0.214 4.106 4.320 0.000 0.000 0.217 111 A C 2.335 179.876 177.584 -0.072 0.000 1.181 111 A CA 1.623 53.628 52.037 -0.054 0.000 0.623 111 A CB -0.320 18.700 19.000 0.034 0.000 0.818 111 A HN 0.292 nan 8.150 nan 0.000 0.443 112 K N -0.669 119.684 120.400 -0.079 0.000 2.025 112 K HA -0.163 4.157 4.320 0.000 0.000 0.207 112 K C 2.177 178.726 176.600 -0.085 0.000 1.049 112 K CA 1.396 57.642 56.287 -0.069 0.000 0.933 112 K CB -0.168 32.293 32.500 -0.064 0.000 0.714 112 K HN 0.668 nan 8.250 nan 0.000 0.438 113 E N 1.430 121.558 120.200 -0.121 0.000 2.118 113 E HA -0.211 4.139 4.350 0.000 0.000 0.195 113 E C 0.956 177.477 176.600 -0.132 0.000 0.992 113 E CA 1.396 57.718 56.400 -0.130 0.000 0.804 113 E CB 0.180 29.777 29.700 -0.172 0.000 0.741 113 E HN 0.191 nan 8.360 nan 0.000 0.458 114 K N -0.947 119.355 120.400 -0.164 0.000 2.417 114 K HA 0.138 4.458 4.320 0.000 0.000 0.196 114 K C 0.832 177.398 176.600 -0.057 0.000 1.023 114 K CA 0.420 56.626 56.287 -0.135 0.000 1.122 114 K CB 0.677 33.043 32.500 -0.224 0.000 0.850 114 K HN 0.272 nan 8.250 nan 0.000 0.521 115 G N 1.827 110.600 108.800 -0.045 0.000 2.179 115 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 115 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 115 G C 0.046 174.949 174.900 0.004 0.000 1.010 115 G CA 0.159 45.248 45.100 -0.018 0.000 0.736 115 G HN 0.171 nan 8.290 nan 0.000 0.513 116 L N -0.203 121.029 121.223 0.015 0.000 2.431 116 L HA 0.519 4.859 4.340 0.000 0.000 0.260 116 L C -1.667 175.224 176.870 0.034 0.000 1.098 116 L CA -2.481 52.389 54.840 0.049 0.000 0.800 116 L CB 0.501 42.624 42.059 0.106 0.000 1.210 116 L HN -0.151 nan 8.230 nan 0.000 0.465 117 P HA 0.048 nan 4.420 nan 0.000 0.267 117 P C -1.035 176.283 177.300 0.030 0.000 1.205 117 P CA -0.073 63.038 63.100 0.019 0.000 0.765 117 P CB 0.538 32.244 31.700 0.009 0.000 0.828 118 V N 6.637 126.555 119.914 0.007 0.000 2.370 118 V HA 0.287 4.407 4.120 0.000 0.000 0.279 118 V C -1.978 174.114 176.094 -0.004 0.000 1.029 118 V CA -1.967 60.335 62.300 0.004 0.000 0.870 118 V CB 1.110 32.920 31.823 -0.022 0.000 0.984 118 V HN 0.509 nan 8.190 nan 0.000 0.451 119 P HA 0.162 nan 4.420 nan 0.000 0.269 119 P C 0.625 177.860 177.300 -0.108 0.000 1.215 119 P CA -0.065 63.045 63.100 0.016 0.000 0.780 119 P CB 0.944 32.691 31.700 0.079 0.000 0.898 120 E N 0.579 120.619 120.200 -0.266 0.000 2.016 120 E HA -0.102 4.249 4.350 0.000 0.000 0.190 120 E C 0.183 176.480 176.600 -0.504 0.000 0.985 120 E CA 1.035 57.138 56.400 -0.495 0.000 0.802 120 E CB -0.181 28.992 29.700 -0.878 0.000 0.762 120 E HN 0.580 nan 8.360 nan 0.000 0.448 121 H N -0.301 118.710 119.070 -0.097 0.000 2.467 121 H HA 0.479 5.035 4.556 0.000 0.000 0.326 121 H C 0.015 175.401 175.328 0.098 0.000 1.094 121 H CA -0.427 55.622 56.048 0.002 0.000 1.253 121 H CB 1.365 31.135 29.762 0.012 0.000 1.439 121 H HN 0.112 nan 8.280 nan 0.000 0.479 122 G N 2.643 111.555 108.800 0.187 0.000 2.416 122 G HA2 0.493 4.453 3.960 0.000 0.000 0.329 122 G HA3 0.493 4.453 3.960 0.000 0.000 0.329 122 G C -0.912 174.106 174.900 0.198 0.000 1.173 122 G CA -0.662 44.511 45.100 0.122 0.000 0.929 122 G HN 0.486 nan 8.290 nan 0.000 0.475 123 F N -0.047 119.943 119.950 0.066 0.000 2.575 123 F HA 0.744 5.271 4.527 0.000 0.000 0.330 123 F C 0.984 176.804 175.800 0.034 0.000 1.056 123 F CA -0.577 57.456 58.000 0.055 0.000 0.964 123 F CB 1.881 40.916 39.000 0.058 0.000 1.258 123 F HN 0.460 nan 8.300 nan 0.000 0.484 124 T N -3.557 111.154 114.554 0.261 0.000 3.018 124 T HA 0.139 4.490 4.350 0.000 0.000 0.246 124 T C 0.548 175.434 174.700 0.311 0.000 1.026 124 T CA 1.052 63.229 62.100 0.128 0.000 1.081 124 T CB -0.041 68.885 68.868 0.097 0.000 0.970 124 T HN 0.702 nan 8.240 nan 0.000 0.475 125 D N 1.237 121.908 120.400 0.451 0.000 3.206 125 D HA 0.327 4.967 4.640 0.000 0.000 0.267 125 D C 0.312 176.880 176.300 0.446 0.000 1.506 125 D CA 0.306 54.549 54.000 0.404 0.000 1.173 125 D CB 0.954 41.896 40.800 0.237 0.000 1.141 125 D HN 0.316 nan 8.370 nan 0.000 0.350 126 S N -0.966 114.837 115.700 0.172 0.000 2.588 126 S HA 0.719 5.189 4.470 0.000 0.000 0.275 126 S C -2.173 172.102 174.600 -0.542 0.000 1.130 126 S CA -0.690 57.358 58.200 -0.253 0.000 0.855 126 S CB 1.167 64.253 63.200 -0.189 0.000 1.116 126 S HN 0.239 nan 8.310 nan 0.000 0.472 127 L N 2.649 123.337 121.223 -0.891 0.000 2.614 127 L HA 0.560 4.900 4.340 0.000 0.000 0.264 127 L C -1.050 175.494 176.870 -0.544 0.000 0.940 127 L CA 0.139 54.576 54.840 -0.672 0.000 0.903 127 L CB 1.916 43.495 42.059 -0.800 0.000 1.306 127 L HN 0.649 nan 8.230 nan 0.000 0.410 128 T N 4.547 118.893 114.554 -0.347 0.000 2.762 128 T HA 0.490 4.841 4.350 0.000 0.000 0.303 128 T C -0.217 174.330 174.700 -0.255 0.000 0.977 128 T CA -0.247 61.693 62.100 -0.267 0.000 0.961 128 T CB 0.816 69.584 68.868 -0.167 0.000 0.944 128 T HN 0.354 nan 8.240 nan 0.000 0.481 129 V N 3.704 123.437 119.914 -0.302 0.000 2.461 129 V HA 0.304 4.424 4.120 0.000 0.000 0.275 129 V C 0.696 176.649 176.094 -0.236 0.000 1.047 129 V CA -0.510 61.565 62.300 -0.374 0.000 0.955 129 V CB 1.558 33.039 31.823 -0.569 0.000 0.988 129 V HN 0.868 nan 8.190 nan 0.000 0.471 130 S N 5.496 121.085 115.700 -0.185 0.000 2.399 130 S HA 0.360 4.830 4.470 0.000 0.000 0.301 130 S C -0.458 174.093 174.600 -0.082 0.000 1.093 130 S CA -0.611 57.523 58.200 -0.110 0.000 1.077 130 S CB 0.167 63.321 63.200 -0.076 0.000 0.980 130 S HN 0.576 nan 8.310 nan 0.000 0.494 131 L N 5.949 127.132 121.223 -0.066 0.000 2.375 131 L HA 0.376 4.716 4.340 0.000 0.000 0.276 131 L C 0.289 177.148 176.870 -0.019 0.000 1.162 131 L CA 0.524 55.345 54.840 -0.032 0.000 0.991 131 L CB -0.473 41.570 42.059 -0.026 0.000 1.315 131 L HN 0.834 nan 8.230 nan 0.000 0.431 132 D N 3.959 124.354 120.400 -0.008 0.000 2.686 132 D HA -0.206 4.434 4.640 0.000 0.000 0.235 132 D C 1.177 177.470 176.300 -0.011 0.000 1.160 132 D CA 1.565 55.564 54.000 -0.002 0.000 0.645 132 D CB -0.969 39.838 40.800 0.011 0.000 1.039 132 D HN 1.109 nan 8.370 nan 0.000 0.423 133 G N -0.788 107.999 108.800 -0.022 0.000 2.213 133 G HA2 -0.341 3.620 3.960 0.000 0.000 0.236 133 G HA3 -0.341 3.620 3.960 0.000 0.000 0.236 133 G C 0.455 175.335 174.900 -0.035 0.000 0.991 133 G CA 0.283 45.368 45.100 -0.025 0.000 0.629 133 G HN 0.595 nan 8.290 nan 0.000 0.517 134 M N 3.359 122.935 119.600 -0.041 0.000 2.108 134 M HA 0.477 4.957 4.480 0.000 0.000 0.354 134 M C -2.245 174.015 176.300 -0.067 0.000 1.229 134 M CA -2.229 53.040 55.300 -0.053 0.000 1.081 134 M CB 1.415 33.984 32.600 -0.052 0.000 1.606 134 M HN 0.023 nan 8.290 nan 0.000 0.467 135 P HA 0.189 nan 4.420 nan 0.000 0.282 135 P C -1.510 175.732 177.300 -0.097 0.000 1.262 135 P CA -0.043 63.008 63.100 -0.081 0.000 0.773 135 P CB 0.391 32.058 31.700 -0.055 0.000 0.879 136 L N 4.074 125.231 121.223 -0.110 0.000 2.337 136 L HA 0.338 4.678 4.340 0.000 0.000 0.269 136 L C 0.653 177.450 176.870 -0.122 0.000 1.018 136 L CA -0.371 54.407 54.840 -0.102 0.000 0.876 136 L CB 0.849 42.844 42.059 -0.107 0.000 1.236 136 L HN 0.217 nan 8.230 nan 0.000 0.436 137 Q N 2.621 122.387 119.800 -0.057 0.000 2.361 137 Q HA 0.288 4.628 4.340 0.000 0.000 0.250 137 Q C -0.778 175.098 176.000 -0.206 0.000 1.023 137 Q CA -0.454 55.270 55.803 -0.133 0.000 0.915 137 Q CB 1.384 30.198 28.738 0.128 0.000 1.238 137 Q HN 0.596 nan 8.270 nan 0.000 0.451 138 C N 3.636 122.676 119.300 -0.433 0.000 2.347 138 C HA 0.480 4.940 4.460 0.000 0.000 0.353 138 C C -0.475 174.223 174.990 -0.488 0.000 1.273 138 C CA -0.743 58.083 59.018 -0.321 0.000 1.861 138 C CB -1.003 26.521 27.740 -0.361 0.000 2.420 138 C HN 0.654 nan 8.230 nan 0.000 0.542 139 Y N 0.987 121.402 120.300 0.192 0.000 2.442 139 Y HA 0.440 4.990 4.550 0.000 0.000 0.344 139 Y C -0.325 175.825 175.900 0.418 0.000 0.976 139 Y CA -0.792 57.480 58.100 0.287 0.000 1.040 139 Y CB 1.012 39.630 38.460 0.264 0.000 1.228 139 Y HN 0.664 nan 8.280 nan 0.000 0.451 140 Y N 4.212 124.812 120.300 0.500 0.000 2.342 140 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 140 Y C -0.559 175.467 175.900 0.210 0.000 0.965 140 Y CA -1.172 57.097 58.100 0.281 0.000 1.159 140 Y CB 0.633 39.192 38.460 0.166 0.000 1.157 140 Y HN 0.722 nan 8.280 nan 0.000 0.486 141 L N 5.976 126.943 121.223 -0.427 0.000 2.857 141 L HA 0.525 4.865 4.340 0.000 0.000 0.249 141 L C 0.646 177.190 176.870 -0.545 0.000 1.172 141 L CA 0.285 54.910 54.840 -0.359 0.000 0.980 141 L CB -0.066 41.916 42.059 -0.128 0.000 1.299 141 L HN 0.943 nan 8.230 nan 0.000 0.535 142 G N -0.675 107.429 108.800 -1.160 0.000 2.392 142 G HA2 0.076 4.036 3.960 0.000 0.000 0.677 142 G HA3 0.076 4.036 3.960 0.000 0.000 0.677 142 G C -0.243 174.495 174.900 -0.270 0.000 1.334 142 G CA -0.697 44.014 45.100 -0.647 0.000 0.961 142 G HN 0.159 nan 8.290 nan 0.000 0.616 143 G N -0.656 108.126 108.800 -0.032 0.000 2.544 143 G HA2 0.717 4.677 3.960 0.000 0.000 0.242 143 G HA3 0.717 4.677 3.960 0.000 0.000 0.242 143 G C 0.819 175.620 174.900 -0.166 0.000 1.247 143 G CA 1.013 46.096 45.100 -0.028 0.000 0.840 143 G HN 1.940 nan 8.290 nan 0.000 0.578 144 G N -0.231 108.329 108.800 -0.401 0.000 3.453 144 G HA2 0.206 4.166 3.960 0.000 0.000 0.165 144 G HA3 0.206 4.166 3.960 0.000 0.000 0.165 144 G C 0.864 174.908 174.900 -1.427 0.000 1.220 144 G CA 0.685 45.179 45.100 -1.010 0.000 1.305 144 G HN 0.747 nan 8.290 nan 0.000 0.695 145 H N 0.875 118.759 119.070 -1.977 0.000 2.387 145 H HA 0.384 4.941 4.556 0.000 0.000 0.299 145 H C 0.858 175.743 175.328 -0.739 0.000 1.099 145 H CA 2.149 57.335 56.048 -1.438 0.000 1.315 145 H CB -0.086 29.123 29.762 -0.922 0.000 1.380 145 H HN 0.586 nan 8.280 nan 0.000 0.513 146 A N -0.936 121.421 122.820 -0.771 0.000 2.435 146 A HA 0.383 4.703 4.320 0.000 0.000 0.304 146 A C 1.287 178.693 177.584 -0.296 0.000 1.064 146 A CA -0.125 51.561 52.037 -0.585 0.000 0.727 146 A CB 0.744 19.272 19.000 -0.787 0.000 1.284 146 A HN 0.474 nan 8.150 nan 0.000 0.415 147 T N -1.353 113.124 114.554 -0.128 0.000 2.929 147 T HA -0.146 4.204 4.350 0.000 0.000 0.271 147 T C 0.647 175.366 174.700 0.031 0.000 1.085 147 T CA 1.895 63.980 62.100 -0.025 0.000 1.125 147 T CB -0.331 68.543 68.868 0.010 0.000 0.874 147 T HN 0.707 nan 8.240 nan 0.000 0.494 148 D N 1.379 121.775 120.400 -0.007 0.000 2.395 148 D HA -0.006 4.634 4.640 0.000 0.000 0.213 148 D C 0.230 176.546 176.300 0.026 0.000 1.110 148 D CA -0.597 53.366 54.000 -0.062 0.000 0.835 148 D CB -1.054 39.728 40.800 -0.029 0.000 0.965 148 D HN 0.761 nan 8.370 nan 0.000 0.505 149 N N 1.469 120.186 118.700 0.028 0.000 2.412 149 N HA 0.116 4.856 4.740 0.000 0.000 0.258 149 N C 0.558 176.171 175.510 0.171 0.000 1.236 149 N CA -0.234 52.823 53.050 0.013 0.000 0.882 149 N CB 0.977 39.334 38.487 -0.216 0.000 1.066 149 N HN 0.280 nan 8.380 nan 0.000 0.465 150 I N -1.462 119.194 120.570 0.144 0.000 3.436 150 I HA 0.739 4.909 4.170 0.000 0.000 0.296 150 I C -0.388 175.785 176.117 0.092 0.000 1.143 150 I CA -1.359 60.075 61.300 0.224 0.000 1.009 150 I CB 1.702 39.886 38.000 0.306 0.000 1.301 150 I HN 0.431 nan 8.210 nan 0.000 0.503 151 V N -0.196 119.808 119.914 0.149 0.000 3.007 151 V HA 0.753 4.874 4.120 0.000 0.000 0.311 151 V C -0.967 175.199 176.094 0.120 0.000 1.120 151 V CA -0.690 61.633 62.300 0.038 0.000 0.980 151 V CB 1.600 33.428 31.823 0.008 0.000 1.033 151 V HN 0.630 nan 8.190 nan 0.000 0.429 152 V N 3.815 123.765 119.914 0.060 0.000 2.407 152 V HA 0.427 4.547 4.120 0.000 0.000 0.291 152 V C -0.667 175.526 176.094 0.165 0.000 1.018 152 V CA -0.310 62.068 62.300 0.131 0.000 0.842 152 V CB 1.601 33.503 31.823 0.132 0.000 0.996 152 V HN 1.046 nan 8.190 nan 0.000 0.426 153 W N 6.900 128.176 121.300 -0.039 0.000 2.433 153 W HA 0.648 5.308 4.660 0.000 0.000 0.315 153 W C -1.645 174.880 176.519 0.012 0.000 1.087 153 W CA -0.991 56.298 57.345 -0.092 0.000 1.205 153 W CB 1.646 31.067 29.460 -0.066 0.000 1.288 153 W HN 0.435 nan 8.180 nan 0.000 0.504 154 L N 9.545 130.425 121.223 -0.573 0.000 2.335 154 L HA 0.226 4.566 4.340 0.000 0.000 0.268 154 L C -1.097 175.146 176.870 -1.045 0.000 1.037 154 L CA -1.766 52.726 54.840 -0.580 0.000 0.895 154 L CB 1.213 43.064 42.059 -0.347 0.000 1.266 154 L HN 0.275 nan 8.230 nan 0.000 0.439 155 P HA -0.208 nan 4.420 nan 0.000 0.216 155 P C 1.358 178.462 177.300 -0.326 0.000 1.150 155 P CA 1.626 64.365 63.100 -0.601 0.000 0.843 155 P CB 0.007 31.663 31.700 -0.073 0.000 0.787 156 T N -3.397 111.005 114.554 -0.252 0.000 3.072 156 T HA -0.021 4.329 4.350 0.000 0.000 0.266 156 T C 1.392 175.988 174.700 -0.174 0.000 1.127 156 T CA 0.839 62.845 62.100 -0.157 0.000 1.107 156 T CB -0.398 68.402 68.868 -0.113 0.000 0.910 156 T HN 0.116 nan 8.240 nan 0.000 0.513 157 E N 0.496 120.534 120.200 -0.270 0.000 2.514 157 E HA 0.171 4.521 4.350 0.000 0.000 0.215 157 E C 0.204 176.660 176.600 -0.240 0.000 0.946 157 E CA -0.143 56.127 56.400 -0.218 0.000 1.038 157 E CB 0.062 29.643 29.700 -0.197 0.000 1.069 157 E HN 0.347 nan 8.360 nan 0.000 0.503 158 N N 0.715 119.159 118.700 -0.427 0.000 2.754 158 N HA -0.174 4.567 4.740 0.000 0.000 0.248 158 N C -0.772 174.618 175.510 -0.201 0.000 1.093 158 N CA 0.692 53.547 53.050 -0.324 0.000 0.699 158 N CB -1.507 36.963 38.487 -0.028 0.000 1.016 158 N HN 0.285 nan 8.380 nan 0.000 0.552 159 I N 0.626 120.975 120.570 -0.368 0.000 2.433 159 I HA 0.355 4.525 4.170 0.000 0.000 0.292 159 I C -0.135 176.010 176.117 0.046 0.000 1.001 159 I CA -0.923 60.352 61.300 -0.041 0.000 1.119 159 I CB 1.904 39.887 38.000 -0.028 0.000 1.289 159 I HN -0.104 nan 8.210 nan 0.000 0.438 160 L N 7.360 128.735 121.223 0.253 0.000 2.325 160 L HA 0.478 4.818 4.340 0.000 0.000 0.281 160 L C -1.182 175.819 176.870 0.217 0.000 1.004 160 L CA -0.272 54.721 54.840 0.254 0.000 0.823 160 L CB 1.264 43.431 42.059 0.179 0.000 1.236 160 L HN 0.392 nan 8.230 nan 0.000 0.415 161 F N 4.902 124.857 119.950 0.008 0.000 2.351 161 F HA 0.514 5.041 4.527 0.000 0.000 0.362 161 F C 1.095 176.894 175.800 -0.002 0.000 1.131 161 F CA -1.253 56.741 58.000 -0.011 0.000 1.187 161 F CB 0.767 39.747 39.000 -0.034 0.000 1.434 161 F HN 0.598 nan 8.300 nan 0.000 0.553 162 G N 3.058 111.814 108.800 -0.073 0.000 2.534 162 G HA2 0.309 4.269 3.960 0.000 0.000 0.217 162 G HA3 0.309 4.269 3.960 0.000 0.000 0.217 162 G C 0.929 175.620 174.900 -0.347 0.000 1.128 162 G CA 0.468 45.469 45.100 -0.166 0.000 0.784 162 G HN 1.259 nan 8.290 nan 0.000 0.542 163 G N -1.114 107.305 108.800 -0.634 0.000 2.698 163 G HA2 -0.290 3.670 3.960 0.000 0.000 0.233 163 G HA3 -0.290 3.670 3.960 0.000 0.000 0.233 163 G C 0.985 175.753 174.900 -0.220 0.000 1.352 163 G CA -0.114 44.619 45.100 -0.613 0.000 0.879 163 G HN 0.595 nan 8.290 nan 0.000 0.567 164 C N 0.759 119.940 119.300 -0.199 0.000 2.413 164 C HA -0.023 4.437 4.460 0.000 0.000 0.292 164 C C 3.026 177.897 174.990 -0.198 0.000 1.435 164 C CA 2.070 60.932 59.018 -0.259 0.000 1.791 164 C CB -1.952 25.465 27.740 -0.538 0.000 1.784 164 C HN 0.693 nan 8.230 nan 0.000 0.548 165 M N -0.816 118.699 119.600 -0.143 0.000 2.557 165 M HA 0.119 4.599 4.480 0.000 0.000 0.259 165 M C 0.199 176.715 176.300 0.360 0.000 1.086 165 M CA 1.639 56.930 55.300 -0.015 0.000 1.096 165 M CB -0.318 32.204 32.600 -0.131 0.000 1.424 165 M HN 0.187 nan 8.290 nan 0.000 0.488 166 L N 2.176 123.509 121.223 0.183 0.000 2.307 166 L HA 0.554 4.894 4.340 0.000 0.000 0.284 166 L C -0.242 176.734 176.870 0.177 0.000 1.023 166 L CA -0.931 54.022 54.840 0.190 0.000 0.810 166 L CB 1.307 43.444 42.059 0.131 0.000 1.231 166 L HN 0.031 nan 8.230 nan 0.000 0.423 167 K N 2.362 122.869 120.400 0.179 0.000 2.118 167 K HA 0.283 4.603 4.320 0.000 0.000 0.254 167 K C -0.605 176.131 176.600 0.227 0.000 0.961 167 K CA -0.664 55.729 56.287 0.176 0.000 0.876 167 K CB 1.811 34.376 32.500 0.107 0.000 1.077 167 K HN 0.626 nan 8.250 nan 0.000 0.440 168 D N 0.804 121.314 120.400 0.185 0.000 2.358 168 D HA 0.015 4.655 4.640 0.000 0.000 0.244 168 D C 0.381 176.734 176.300 0.090 0.000 1.163 168 D CA -0.336 53.739 54.000 0.125 0.000 0.945 168 D CB 0.712 41.556 40.800 0.074 0.000 1.152 168 D HN 0.232 nan 8.370 nan 0.000 0.451 169 N N 0.114 118.747 118.700 -0.113 0.000 2.289 169 N HA -0.153 4.587 4.740 0.000 0.000 0.184 169 N C 1.449 176.785 175.510 -0.290 0.000 1.016 169 N CA 0.918 53.699 53.050 -0.449 0.000 0.872 169 N CB -0.064 38.240 38.487 -0.304 0.000 0.973 169 N HN 0.543 nan 8.380 nan 0.000 0.433 170 Q N 0.029 119.786 119.800 -0.072 0.000 2.432 170 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 170 Q C 0.231 176.279 176.000 0.081 0.000 0.945 170 Q CA -0.116 55.685 55.803 -0.004 0.000 0.924 170 Q CB 0.279 29.016 28.738 -0.003 0.000 1.016 170 Q HN 0.241 nan 8.270 nan 0.000 0.503 171 A N 1.028 123.950 122.820 0.170 0.000 2.477 171 A HA 0.160 4.480 4.320 0.000 0.000 0.246 171 A C 1.015 178.708 177.584 0.181 0.000 1.078 171 A CA 0.372 52.515 52.037 0.177 0.000 0.770 171 A CB 0.273 19.378 19.000 0.176 0.000 1.011 171 A HN 0.309 nan 8.150 nan 0.000 0.494 172 T N -1.592 113.012 114.554 0.083 0.000 3.004 172 T HA 0.319 4.669 4.350 0.000 0.000 0.266 172 T C 0.511 175.217 174.700 0.009 0.000 0.986 172 T CA 0.553 62.683 62.100 0.049 0.000 0.902 172 T CB -0.479 68.423 68.868 0.056 0.000 1.118 172 T HN 1.181 nan 8.240 nan 0.000 0.522 173 S N -0.041 115.662 115.700 0.006 0.000 2.600 173 S HA 0.647 5.117 4.470 0.000 0.000 0.300 173 S C 0.727 175.301 174.600 -0.043 0.000 1.087 173 S CA -0.994 57.205 58.200 -0.001 0.000 0.965 173 S CB 1.657 64.872 63.200 0.026 0.000 1.089 173 S HN 0.150 nan 8.310 nan 0.000 0.496 174 I N 1.516 122.038 120.570 -0.081 0.000 2.676 174 I HA 0.182 4.353 4.170 0.000 0.000 0.259 174 I C 1.268 177.375 176.117 -0.017 0.000 1.194 174 I CA 1.497 62.704 61.300 -0.154 0.000 1.473 174 I CB -0.751 37.014 38.000 -0.392 0.000 1.096 174 I HN 1.198 nan 8.210 nan 0.000 0.443 175 G N 0.995 109.777 108.800 -0.031 0.000 2.598 175 G HA2 -0.384 3.577 3.960 0.000 0.000 0.244 175 G HA3 -0.384 3.577 3.960 0.000 0.000 0.244 175 G C -0.133 174.756 174.900 -0.019 0.000 1.302 175 G CA 0.068 45.153 45.100 -0.024 0.000 0.903 175 G HN 0.549 nan 8.290 nan 0.000 0.575 176 N N 1.017 119.704 118.700 -0.022 0.000 2.386 176 N HA 0.229 4.969 4.740 0.000 0.000 0.273 176 N C 1.318 176.814 175.510 -0.024 0.000 1.331 176 N CA 0.857 53.889 53.050 -0.031 0.000 0.891 176 N CB -0.261 38.194 38.487 -0.054 0.000 1.139 176 N HN 1.090 nan 8.380 nan 0.000 0.487 177 I N 0.592 121.136 120.570 -0.043 0.000 3.877 177 I HA 0.203 4.373 4.170 0.000 0.000 0.332 177 I C 1.094 177.190 176.117 -0.036 0.000 1.525 177 I CA -0.361 60.904 61.300 -0.059 0.000 1.146 177 I CB -0.097 37.857 38.000 -0.077 0.000 1.137 177 I HN 0.362 nan 8.210 nan 0.000 0.424 178 S N -0.001 115.689 115.700 -0.016 0.000 2.442 178 S HA -0.080 4.390 4.470 0.000 0.000 0.236 178 S C 1.005 175.642 174.600 0.062 0.000 1.007 178 S CA 1.112 59.334 58.200 0.036 0.000 0.965 178 S CB -0.308 62.926 63.200 0.057 0.000 0.773 178 S HN 0.577 nan 8.310 nan 0.000 0.504 179 D N 1.013 121.425 120.400 0.020 0.000 2.503 179 D HA 0.458 5.098 4.640 0.000 0.000 0.218 179 D C 0.473 176.708 176.300 -0.109 0.000 1.183 179 D CA 0.134 54.165 54.000 0.051 0.000 0.827 179 D CB 0.823 41.744 40.800 0.203 0.000 1.034 179 D HN 0.494 nan 8.370 nan 0.000 0.510 180 A N 0.777 123.495 122.820 -0.170 0.000 2.287 180 A HA 0.307 4.627 4.320 0.000 0.000 0.273 180 A C -0.004 177.540 177.584 -0.066 0.000 1.091 180 A CA -0.116 51.793 52.037 -0.214 0.000 0.817 180 A CB 0.780 19.678 19.000 -0.171 0.000 1.069 180 A HN -0.075 nan 8.150 nan 0.000 0.492 181 D N 1.547 121.918 120.400 -0.050 0.000 2.412 181 D HA 0.309 4.949 4.640 0.000 0.000 0.276 181 D C 0.734 177.129 176.300 0.158 0.000 1.196 181 D CA -0.370 53.655 54.000 0.041 0.000 0.905 181 D CB 0.812 41.620 40.800 0.014 0.000 1.081 181 D HN 0.061 nan 8.370 nan 0.000 0.502 182 V N 2.312 122.356 119.914 0.216 0.000 2.490 182 V HA -0.218 3.902 4.120 0.000 0.000 0.250 182 V C 2.615 178.844 176.094 0.224 0.000 1.061 182 V CA 2.452 64.932 62.300 0.300 0.000 1.064 182 V CB -0.785 31.191 31.823 0.255 0.000 0.670 182 V HN 0.679 nan 8.190 nan 0.000 0.461 183 T N -1.445 113.203 114.554 0.158 0.000 2.896 183 T HA -0.008 4.342 4.350 0.000 0.000 0.263 183 T C 1.879 176.649 174.700 0.116 0.000 1.050 183 T CA 1.251 63.420 62.100 0.114 0.000 1.140 183 T CB -0.264 68.652 68.868 0.080 0.000 0.877 183 T HN 0.434 nan 8.240 nan 0.000 0.457 184 A N 0.412 123.306 122.820 0.124 0.000 1.970 184 A HA 0.124 4.444 4.320 0.000 0.000 0.216 184 A C 2.061 179.747 177.584 0.169 0.000 1.170 184 A CA 0.808 52.907 52.037 0.104 0.000 0.645 184 A CB -1.268 17.770 19.000 0.065 0.000 0.816 184 A HN 0.633 nan 8.150 nan 0.000 0.447 185 W N 1.502 122.796 121.300 -0.010 0.000 2.290 185 W HA -0.151 4.509 4.660 0.000 0.000 0.318 185 W C -1.283 175.226 176.519 -0.017 0.000 1.248 185 W CA 2.389 59.725 57.345 -0.016 0.000 1.263 185 W CB -1.764 27.686 29.460 -0.016 0.000 1.147 185 W HN 0.271 nan 8.180 nan 0.000 0.494 186 P HA -0.146 nan 4.420 nan 0.000 0.218 186 P C 1.385 178.723 177.300 0.063 0.000 1.149 186 P CA 2.562 65.692 63.100 0.050 0.000 0.817 186 P CB -0.148 31.553 31.700 0.003 0.000 0.785 187 K N -1.184 119.257 120.400 0.069 0.000 2.103 187 K HA -0.031 4.289 4.320 0.000 0.000 0.204 187 K C 1.993 178.609 176.600 0.027 0.000 1.052 187 K CA 1.468 57.775 56.287 0.032 0.000 0.945 187 K CB -0.935 31.578 32.500 0.022 0.000 0.722 187 K HN 0.076 nan 8.250 nan 0.000 0.443 188 T N 1.985 116.574 114.554 0.059 0.000 2.788 188 T HA -0.067 4.283 4.350 0.000 0.000 0.268 188 T C 1.802 176.537 174.700 0.057 0.000 1.044 188 T CA 1.000 63.116 62.100 0.028 0.000 1.139 188 T CB -0.150 68.731 68.868 0.022 0.000 0.867 188 T HN 0.096 nan 8.240 nan 0.000 0.454 189 L N 0.713 122.007 121.223 0.119 0.000 2.141 189 L HA -0.076 4.264 4.340 0.000 0.000 0.209 189 L C 2.428 179.322 176.870 0.039 0.000 1.094 189 L CA 0.956 55.857 54.840 0.103 0.000 0.763 189 L CB -0.476 41.650 42.059 0.112 0.000 0.908 189 L HN 0.125 nan 8.230 nan 0.000 0.437 190 D N 0.391 120.800 120.400 0.015 0.000 2.117 190 D HA -0.152 4.489 4.640 0.000 0.000 0.197 190 D C 2.188 178.457 176.300 -0.051 0.000 0.987 190 D CA 1.158 55.148 54.000 -0.018 0.000 0.829 190 D CB 0.040 40.827 40.800 -0.021 0.000 0.961 190 D HN 0.265 nan 8.370 nan 0.000 0.460 191 K N 0.186 120.550 120.400 -0.059 0.000 2.097 191 K HA -0.041 4.279 4.320 0.000 0.000 0.205 191 K C 2.148 178.657 176.600 -0.153 0.000 1.050 191 K CA 0.443 56.660 56.287 -0.116 0.000 0.938 191 K CB 0.045 32.477 32.500 -0.113 0.000 0.718 191 K HN -0.021 nan 8.250 nan 0.000 0.442 192 V N 1.844 121.731 119.914 -0.046 0.000 2.358 192 V HA -0.244 3.876 4.120 0.000 0.000 0.246 192 V C 2.342 178.450 176.094 0.022 0.000 1.047 192 V CA 1.602 63.939 62.300 0.061 0.000 1.035 192 V CB -0.346 31.562 31.823 0.141 0.000 0.658 192 V HN 0.306 nan 8.190 nan 0.000 0.452 193 K N 0.245 120.639 120.400 -0.010 0.000 2.032 193 K HA -0.201 4.119 4.320 0.000 0.000 0.209 193 K C 2.156 178.693 176.600 -0.105 0.000 1.048 193 K CA 1.743 58.016 56.287 -0.024 0.000 0.927 193 K CB -0.325 32.165 32.500 -0.018 0.000 0.712 193 K HN 0.434 nan 8.250 nan 0.000 0.441 194 A N 0.982 123.709 122.820 -0.156 0.000 1.969 194 A HA -0.141 4.179 4.320 0.000 0.000 0.218 194 A C 1.964 179.338 177.584 -0.351 0.000 1.169 194 A CA 1.493 53.407 52.037 -0.205 0.000 0.635 194 A CB -0.280 18.616 19.000 -0.174 0.000 0.810 194 A HN 0.331 nan 8.150 nan 0.000 0.445 195 K N -1.690 118.368 120.400 -0.569 0.000 2.243 195 K HA 0.030 4.351 4.320 0.000 0.000 0.201 195 K C -0.681 175.137 176.600 -1.302 0.000 1.051 195 K CA 0.617 56.285 56.287 -1.031 0.000 0.970 195 K CB 0.019 31.616 32.500 -1.505 0.000 0.755 195 K HN 0.406 nan 8.250 nan 0.000 0.465 196 F N 0.975 120.635 119.950 -0.484 0.000 2.542 196 F HA 0.306 4.833 4.527 0.000 0.000 0.323 196 F C -1.914 173.664 175.800 -0.370 0.000 1.411 196 F CA -2.182 55.409 58.000 -0.681 0.000 1.124 196 F CB 1.318 39.754 39.000 -0.941 0.000 1.331 196 F HN -0.038 nan 8.300 nan 0.000 0.560 197 P HA -0.115 nan 4.420 nan 0.000 0.226 197 P C 1.199 178.512 177.300 0.022 0.000 1.153 197 P CA 1.095 64.165 63.100 -0.050 0.000 0.777 197 P CB 0.241 31.900 31.700 -0.068 0.000 0.794 198 S N -1.353 114.391 115.700 0.073 0.000 2.575 198 S HA 0.350 4.820 4.470 0.000 0.000 0.215 198 S C 1.094 175.861 174.600 0.278 0.000 0.966 198 S CA -0.328 57.973 58.200 0.169 0.000 0.911 198 S CB -0.773 62.564 63.200 0.229 0.000 0.780 198 S HN 0.184 nan 8.310 nan 0.000 0.514 199 A N 1.803 124.799 122.820 0.294 0.000 2.566 199 A HA 0.399 4.719 4.320 0.000 0.000 0.245 199 A C 1.373 179.058 177.584 0.168 0.000 1.056 199 A CA -0.127 52.136 52.037 0.377 0.000 0.757 199 A CB 0.134 19.311 19.000 0.296 0.000 0.979 199 A HN 0.430 nan 8.150 nan 0.000 0.508 200 R N 2.025 122.572 120.500 0.078 0.000 2.103 200 R HA 0.167 4.508 4.340 0.000 0.000 0.212 200 R C -0.712 175.452 176.300 -0.226 0.000 1.107 200 R CA 1.123 57.124 56.100 -0.164 0.000 1.025 200 R CB -0.098 30.004 30.300 -0.330 0.000 0.929 200 R HN 0.672 nan 8.270 nan 0.000 0.456 201 Y N -0.662 119.685 120.300 0.078 0.000 2.393 201 Y HA 0.552 5.102 4.550 0.000 0.000 0.341 201 Y C -0.792 175.170 175.900 0.104 0.000 0.988 201 Y CA -1.372 56.765 58.100 0.063 0.000 1.078 201 Y CB 2.353 40.767 38.460 -0.077 0.000 1.203 201 Y HN -0.326 nan 8.280 nan 0.000 0.453 202 V N 4.329 124.440 119.914 0.327 0.000 2.409 202 V HA 0.392 4.512 4.120 0.000 0.000 0.290 202 V C -0.869 175.383 176.094 0.263 0.000 1.017 202 V CA -0.906 61.543 62.300 0.249 0.000 0.841 202 V CB 1.594 33.537 31.823 0.201 0.000 1.003 202 V HN 0.520 nan 8.190 nan 0.000 0.426 203 V N 8.266 128.331 119.914 0.252 0.000 2.350 203 V HA 0.430 4.550 4.120 0.000 0.000 0.276 203 V C -1.851 174.434 176.094 0.318 0.000 1.028 203 V CA -1.525 60.940 62.300 0.275 0.000 0.860 203 V CB 1.685 33.612 31.823 0.172 0.000 0.990 203 V HN 0.674 nan 8.190 nan 0.000 0.453 204 P HA 0.224 nan 4.420 nan 0.000 0.282 204 P C 0.890 178.287 177.300 0.163 0.000 1.287 204 P CA -0.223 62.974 63.100 0.162 0.000 0.792 204 P CB 1.334 33.118 31.700 0.141 0.000 1.163 205 G N -1.143 107.673 108.800 0.026 0.000 2.484 205 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 205 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 205 G C 0.449 175.046 174.900 -0.505 0.000 1.130 205 G CA 0.621 45.623 45.100 -0.163 0.000 0.784 205 G HN 0.590 nan 8.290 nan 0.000 0.543 206 H N -1.261 117.841 119.070 0.053 0.000 2.974 206 H HA 0.493 5.050 4.556 0.000 0.000 0.366 206 H C 0.479 175.828 175.328 0.036 0.000 1.155 206 H CA -0.192 55.873 56.048 0.029 0.000 1.186 206 H CB 1.596 31.358 29.762 0.001 0.000 1.799 206 H HN 0.506 nan 8.280 nan 0.000 0.541 207 G N 2.140 111.018 108.800 0.131 0.000 2.631 207 G HA2 -0.191 3.769 3.960 0.000 0.000 0.504 207 G HA3 -0.191 3.769 3.960 0.000 0.000 0.504 207 G C -1.123 173.798 174.900 0.036 0.000 1.306 207 G CA -0.864 44.282 45.100 0.076 0.000 0.897 207 G HN 0.550 nan 8.290 nan 0.000 0.520 208 D N 0.470 120.859 120.400 -0.018 0.000 2.414 208 D HA 0.473 5.113 4.640 0.000 0.000 0.242 208 D C 0.937 177.190 176.300 -0.080 0.000 1.129 208 D CA 0.591 54.523 54.000 -0.114 0.000 0.885 208 D CB 0.277 40.958 40.800 -0.200 0.000 1.198 208 D HN 0.595 nan 8.370 nan 0.000 0.437 209 Y N -0.032 120.269 120.300 0.001 0.000 2.281 209 Y HA 0.569 5.119 4.550 0.000 0.000 0.337 209 Y C 0.878 176.809 175.900 0.053 0.000 1.304 209 Y CA -0.727 57.388 58.100 0.026 0.000 1.465 209 Y CB 0.451 38.902 38.460 -0.016 0.000 1.350 209 Y HN 0.376 nan 8.280 nan 0.000 0.575 210 G N -0.843 108.144 108.800 0.312 0.000 2.827 210 G HA2 0.522 4.482 3.960 0.000 0.000 0.202 210 G HA3 0.522 4.482 3.960 0.000 0.000 0.202 210 G C -0.686 174.396 174.900 0.303 0.000 1.185 210 G CA -0.417 44.815 45.100 0.220 0.000 0.920 210 G HN 1.066 nan 8.290 nan 0.000 0.550 211 G N -1.531 107.379 108.800 0.183 0.000 3.209 211 G HA2 0.491 4.451 3.960 0.000 0.000 0.236 211 G HA3 0.491 4.451 3.960 0.000 0.000 0.236 211 G C 1.289 176.263 174.900 0.124 0.000 1.329 211 G CA 1.263 46.455 45.100 0.152 0.000 1.015 211 G HN 1.310 nan 8.290 nan 0.000 0.571 212 T N -1.017 113.596 114.554 0.098 0.000 2.946 212 T HA -0.151 4.199 4.350 0.000 0.000 0.271 212 T C 1.772 176.518 174.700 0.078 0.000 1.104 212 T CA 1.984 64.136 62.100 0.087 0.000 1.114 212 T CB -0.229 68.679 68.868 0.066 0.000 0.867 212 T HN 0.619 nan 8.240 nan 0.000 0.513 213 E N 1.364 121.606 120.200 0.070 0.000 2.268 213 E HA -0.109 4.241 4.350 0.000 0.000 0.195 213 E C 1.919 178.578 176.600 0.098 0.000 0.995 213 E CA 0.618 57.056 56.400 0.065 0.000 0.836 213 E CB -0.682 29.041 29.700 0.039 0.000 0.763 213 E HN 0.439 nan 8.360 nan 0.000 0.491 214 L N 1.095 122.384 121.223 0.109 0.000 2.187 214 L HA -0.106 4.234 4.340 0.000 0.000 0.213 214 L C 2.479 179.446 176.870 0.163 0.000 1.100 214 L CA 1.253 56.186 54.840 0.155 0.000 0.765 214 L CB -0.454 41.692 42.059 0.145 0.000 0.904 214 L HN 0.146 nan 8.230 nan 0.000 0.437 215 I N -1.221 119.420 120.570 0.119 0.000 2.163 215 I HA -0.233 3.937 4.170 0.000 0.000 0.240 215 I C 2.486 178.643 176.117 0.066 0.000 1.081 215 I CA 1.060 62.416 61.300 0.094 0.000 1.353 215 I CB -0.272 37.775 38.000 0.079 0.000 1.054 215 I HN 0.187 nan 8.210 nan 0.000 0.407 216 E N 0.604 120.844 120.200 0.067 0.000 2.106 216 E HA -0.279 4.071 4.350 0.000 0.000 0.192 216 E C 2.063 178.693 176.600 0.050 0.000 0.984 216 E CA 1.457 57.883 56.400 0.043 0.000 0.806 216 E CB -0.264 29.462 29.700 0.043 0.000 0.750 216 E HN 0.498 nan 8.360 nan 0.000 0.458 217 H N -0.538 118.530 119.070 -0.003 0.000 2.319 217 H HA -0.073 4.483 4.556 0.000 0.000 0.299 217 H C 1.780 177.089 175.328 -0.033 0.000 1.092 217 H CA 2.592 58.634 56.048 -0.010 0.000 1.302 217 H CB -0.493 29.273 29.762 0.005 0.000 1.373 217 H HN 0.156 nan 8.280 nan 0.000 0.497 218 T N 0.451 114.919 114.554 -0.145 0.000 2.746 218 T HA -0.136 4.214 4.350 0.000 0.000 0.267 218 T C 1.955 176.481 174.700 -0.291 0.000 1.039 218 T CA 1.482 63.440 62.100 -0.236 0.000 1.142 218 T CB -0.168 68.675 68.868 -0.042 0.000 0.866 218 T HN 0.334 nan 8.240 nan 0.000 0.444 219 K N 0.580 120.872 120.400 -0.180 0.000 2.103 219 K HA -0.149 4.171 4.320 0.000 0.000 0.207 219 K C 2.438 178.926 176.600 -0.186 0.000 1.048 219 K CA 1.043 57.221 56.287 -0.181 0.000 0.930 219 K CB 0.031 32.480 32.500 -0.085 0.000 0.716 219 K HN 0.236 nan 8.250 nan 0.000 0.444 220 Q N 0.431 120.133 119.800 -0.162 0.000 2.079 220 Q HA -0.124 4.217 4.340 0.000 0.000 0.200 220 Q C 2.209 178.108 176.000 -0.169 0.000 0.974 220 Q CA 1.209 56.933 55.803 -0.132 0.000 0.840 220 Q CB -0.189 28.494 28.738 -0.092 0.000 0.898 220 Q HN 0.441 nan 8.270 nan 0.000 0.430 221 I N 0.238 120.653 120.570 -0.259 0.000 2.179 221 I HA -0.247 3.923 4.170 0.000 0.000 0.242 221 I C 2.311 178.289 176.117 -0.231 0.000 1.088 221 I CA 0.929 62.078 61.300 -0.251 0.000 1.357 221 I CB -0.340 37.456 38.000 -0.340 0.000 1.051 221 I HN -0.025 nan 8.210 nan 0.000 0.409 222 V N 1.007 120.699 119.914 -0.370 0.000 2.358 222 V HA -0.238 3.883 4.120 0.000 0.000 0.246 222 V C 2.132 178.148 176.094 -0.131 0.000 1.047 222 V CA 1.792 63.861 62.300 -0.385 0.000 1.035 222 V CB -0.819 30.569 31.823 -0.724 0.000 0.658 222 V HN 0.445 nan 8.190 nan 0.000 0.452 223 N N -0.002 118.620 118.700 -0.130 0.000 2.188 223 N HA -0.161 4.579 4.740 0.000 0.000 0.184 223 N C 1.953 177.436 175.510 -0.045 0.000 1.018 223 N CA 1.235 54.245 53.050 -0.067 0.000 0.858 223 N CB -0.220 38.226 38.487 -0.068 0.000 0.989 223 N HN 0.595 nan 8.380 nan 0.000 0.426 224 Q N -0.563 119.207 119.800 -0.050 0.000 2.119 224 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 224 Q C 1.713 177.697 176.000 -0.027 0.000 0.972 224 Q CA 0.993 56.773 55.803 -0.038 0.000 0.847 224 Q CB -0.178 28.538 28.738 -0.037 0.000 0.903 224 Q HN 0.452 nan 8.270 nan 0.000 0.433 225 Y N 1.119 121.359 120.300 -0.100 0.000 2.181 225 Y HA -0.225 4.326 4.550 0.000 0.000 0.288 225 Y C 1.807 177.676 175.900 -0.052 0.000 1.146 225 Y CA 1.385 59.440 58.100 -0.076 0.000 1.164 225 Y CB -0.113 38.287 38.460 -0.101 0.000 0.982 225 Y HN 0.010 nan 8.280 nan 0.000 0.515 226 I N 0.305 120.851 120.570 -0.039 0.000 2.179 226 I HA -0.313 3.857 4.170 0.000 0.000 0.242 226 I C 2.562 178.594 176.117 -0.142 0.000 1.088 226 I CA 2.023 63.277 61.300 -0.077 0.000 1.357 226 I CB -0.512 37.496 38.000 0.014 0.000 1.051 226 I HN 0.338 nan 8.210 nan 0.000 0.409 227 E N 0.986 121.122 120.200 -0.106 0.000 2.077 227 E HA -0.262 4.088 4.350 0.000 0.000 0.193 227 E C 2.281 178.804 176.600 -0.128 0.000 0.989 227 E CA 1.850 58.193 56.400 -0.094 0.000 0.800 227 E CB -0.012 29.649 29.700 -0.065 0.000 0.746 227 E HN 0.505 nan 8.360 nan 0.000 0.452 228 S N -0.206 115.392 115.700 -0.169 0.000 2.383 228 S HA -0.162 4.308 4.470 0.000 0.000 0.229 228 S C 1.997 176.468 174.600 -0.214 0.000 1.030 228 S CA 1.724 59.819 58.200 -0.176 0.000 1.002 228 S CB -0.798 62.298 63.200 -0.173 0.000 0.829 228 S HN 0.389 nan 8.310 nan 0.000 0.467 229 T N -2.390 111.967 114.554 -0.329 0.000 3.206 229 T HA 0.469 4.820 4.350 0.000 0.000 0.253 229 T C 1.035 175.640 174.700 -0.158 0.000 1.042 229 T CA 0.114 62.049 62.100 -0.276 0.000 0.931 229 T CB 0.244 68.848 68.868 -0.439 0.000 1.029 229 T HN 0.299 nan 8.240 nan 0.000 0.564 230 S N 0.877 116.503 115.700 -0.123 0.000 2.619 230 S HA 0.266 4.736 4.470 0.000 0.000 0.238 230 S C 0.271 174.839 174.600 -0.054 0.000 1.068 230 S CA -0.423 57.733 58.200 -0.073 0.000 0.926 230 S CB 0.447 63.610 63.200 -0.062 0.000 0.864 230 S HN 0.808 nan 8.310 nan 0.000 0.493 231 K N 1.672 122.037 120.400 -0.058 0.000 2.502 231 K HA 0.665 4.986 4.320 0.000 0.000 0.257 231 K C -3.314 173.260 176.600 -0.044 0.000 0.938 231 K CA -1.508 54.754 56.287 -0.042 0.000 0.819 231 K CB 1.699 34.178 32.500 -0.036 0.000 1.333 231 K HN -0.105 nan 8.250 nan 0.000 0.434 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 232 P CB 0.000 31.688 31.700 -0.020 0.000 0.726