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 1t3x_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATKIDKEACR AAYNLVRDDG SAVIWVTFKY DGSTIVPGEQ GAEYQHFIQQ DATA SEQUENCE CTDDVRLFAF VRFTTGDAMS KRSKFALITW IGENVSGLQR AKTGTDKTLV DATA SEQUENCE KEVVQNFAKE FVISDRKELE EDFIKSELKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.025 19.000 0.042 0.000 0.831 3 T N 2.359 116.959 114.554 0.076 0.000 2.888 3 T HA 0.383 4.478 4.350 -0.425 0.000 0.301 3 T C 0.089 174.811 174.700 0.036 0.000 1.001 3 T CA 0.789 62.948 62.100 0.098 0.000 1.147 3 T CB 0.514 69.469 68.868 0.144 0.000 0.931 3 T HN 0.428 nan 8.240 nan 0.000 0.541 4 K N 2.032 122.444 120.400 0.019 0.000 2.352 4 K HA 0.796 4.861 4.320 -0.425 0.000 0.240 4 K C -0.804 175.761 176.600 -0.058 0.000 1.017 4 K CA -0.925 55.352 56.287 -0.017 0.000 0.851 4 K CB 2.324 34.823 32.500 -0.001 0.000 1.261 4 K HN 0.474 nan 8.250 nan 0.000 0.451 5 I N 0.497 121.022 120.570 -0.075 0.000 2.692 5 I HA 0.158 4.074 4.170 -0.425 0.000 0.293 5 I C -1.544 174.525 176.117 -0.079 0.000 1.200 5 I CA -0.594 60.642 61.300 -0.107 0.000 1.036 5 I CB 2.018 39.910 38.000 -0.181 0.000 1.258 5 I HN 0.572 nan 8.210 nan 0.000 0.421 6 D N 7.674 128.040 120.400 -0.057 0.000 2.470 6 D HA 0.106 4.491 4.640 -0.425 0.000 0.226 6 D C 0.926 177.194 176.300 -0.054 0.000 1.196 6 D CA -0.091 53.890 54.000 -0.033 0.000 0.979 6 D CB 0.807 41.608 40.800 0.003 0.000 1.059 6 D HN 0.388 nan 8.370 nan 0.000 0.515 7 K N 2.572 122.927 120.400 -0.076 0.000 2.034 7 K HA -0.237 3.829 4.320 -0.425 0.000 0.214 7 K C 1.628 178.189 176.600 -0.065 0.000 1.051 7 K CA 1.108 57.335 56.287 -0.100 0.000 0.931 7 K CB -0.293 32.151 32.500 -0.093 0.000 0.715 7 K HN 0.605 nan 8.250 nan 0.000 0.446 8 E N 0.788 120.968 120.200 -0.034 0.000 2.033 8 E HA -0.226 3.869 4.350 -0.425 0.000 0.199 8 E C 1.997 178.606 176.600 0.014 0.000 1.011 8 E CA 1.560 57.953 56.400 -0.011 0.000 0.815 8 E CB -0.109 29.588 29.700 -0.005 0.000 0.755 8 E HN 0.249 nan 8.360 nan 0.000 0.451 9 A N 0.612 123.447 122.820 0.025 0.000 1.877 9 A HA -0.198 3.868 4.320 -0.425 0.000 0.216 9 A C 2.552 180.203 177.584 0.111 0.000 1.186 9 A CA 1.591 53.664 52.037 0.060 0.000 0.620 9 A CB -0.966 18.071 19.000 0.062 0.000 0.822 9 A HN 0.573 nan 8.150 nan 0.000 0.443 10 C N -1.314 118.044 119.300 0.097 0.000 2.435 10 C HA 0.008 4.213 4.460 -0.425 0.000 0.279 10 C C 2.764 177.834 174.990 0.134 0.000 1.321 10 C CA 1.050 60.172 59.018 0.174 0.000 1.752 10 C CB -1.293 26.365 27.740 -0.137 0.000 1.959 10 C HN 0.725 nan 8.230 nan 0.000 0.500 11 R N 1.220 121.735 120.500 0.026 0.000 2.115 11 R HA -0.050 4.036 4.340 -0.425 0.000 0.226 11 R C 2.142 178.527 176.300 0.142 0.000 1.100 11 R CA 1.468 57.597 56.100 0.049 0.000 0.980 11 R CB -0.278 30.015 30.300 -0.012 0.000 0.875 11 R HN 0.456 nan 8.270 nan 0.000 0.445 12 A N 0.711 123.596 122.820 0.109 0.000 1.898 12 A HA -0.014 4.051 4.320 -0.425 0.000 0.216 12 A C 2.327 179.980 177.584 0.115 0.000 1.181 12 A CA 1.389 53.479 52.037 0.089 0.000 0.620 12 A CB -0.653 18.384 19.000 0.061 0.000 0.819 12 A HN 0.508 nan 8.150 nan 0.000 0.442 13 A N -1.177 121.750 122.820 0.179 0.000 1.873 13 A HA -0.078 3.988 4.320 -0.425 0.000 0.215 13 A C 2.124 179.859 177.584 0.251 0.000 1.186 13 A CA 1.665 53.813 52.037 0.185 0.000 0.616 13 A CB -0.897 18.236 19.000 0.220 0.000 0.823 13 A HN 0.744 nan 8.150 nan 0.000 0.442 14 Y N 1.656 122.062 120.300 0.177 0.000 2.053 14 Y HA -0.275 4.031 4.550 -0.407 0.000 0.277 14 Y C 2.205 178.098 175.900 -0.010 0.000 1.159 14 Y CA 2.295 60.407 58.100 0.020 0.000 1.125 14 Y CB -0.482 37.865 38.460 -0.188 0.000 0.969 14 Y HN 0.324 nan 8.280 nan 0.000 0.492 15 N N 0.466 119.105 118.700 -0.101 0.000 2.223 15 N HA -0.174 4.311 4.740 -0.425 0.000 0.185 15 N C 1.892 177.343 175.510 -0.098 0.000 1.016 15 N CA 1.358 54.284 53.050 -0.207 0.000 0.863 15 N CB -0.575 37.876 38.487 -0.060 0.000 0.983 15 N HN 0.421 nan 8.380 nan 0.000 0.429 16 L N 1.102 122.319 121.223 -0.010 0.000 2.042 16 L HA -0.115 3.970 4.340 -0.425 0.000 0.210 16 L C 2.050 178.934 176.870 0.023 0.000 1.076 16 L CA 1.292 56.135 54.840 0.005 0.000 0.749 16 L CB -0.445 41.621 42.059 0.012 0.000 0.893 16 L HN -0.103 nan 8.230 nan 0.000 0.432 17 V N -0.460 119.502 119.914 0.080 0.000 2.453 17 V HA -0.178 3.687 4.120 -0.425 0.000 0.247 17 V C 2.487 178.701 176.094 0.199 0.000 1.048 17 V CA 1.579 63.978 62.300 0.164 0.000 1.049 17 V CB -0.663 31.361 31.823 0.335 0.000 0.672 17 V HN 0.423 nan 8.190 nan 0.000 0.457 18 R N 0.220 120.726 120.500 0.011 0.000 2.339 18 R HA -0.012 4.073 4.340 -0.425 0.000 0.199 18 R C 0.394 176.706 176.300 0.019 0.000 1.018 18 R CA 0.287 56.307 56.100 -0.135 0.000 1.036 18 R CB -0.191 29.796 30.300 -0.522 0.000 0.899 18 R HN 0.466 nan 8.270 nan 0.000 0.473 19 D N 0.774 121.189 120.400 0.024 0.000 2.316 19 D HA 0.008 4.394 4.640 -0.425 0.000 0.245 19 D C 0.490 176.822 176.300 0.054 0.000 1.171 19 D CA -0.189 53.827 54.000 0.026 0.000 0.856 19 D CB 0.904 41.704 40.800 0.001 0.000 1.090 19 D HN -0.085 nan 8.370 nan 0.000 0.476 20 D N 2.758 123.194 120.400 0.060 0.000 2.178 20 D HA -0.097 4.288 4.640 -0.425 0.000 0.201 20 D C 1.541 177.854 176.300 0.021 0.000 0.980 20 D CA 0.796 54.825 54.000 0.048 0.000 0.842 20 D CB 0.040 40.866 40.800 0.043 0.000 0.948 20 D HN 0.590 nan 8.370 nan 0.000 0.472 21 G N 0.263 109.071 108.800 0.015 0.000 3.332 21 G HA2 0.072 3.778 3.960 -0.425 0.000 0.242 21 G HA3 0.072 3.778 3.960 -0.425 0.000 0.242 21 G C 0.222 175.121 174.900 -0.001 0.000 1.276 21 G CA -0.099 45.004 45.100 0.004 0.000 0.988 21 G HN 0.108 nan 8.290 nan 0.000 0.517 22 S N -1.227 114.472 115.700 -0.000 0.000 2.513 22 S HA 0.614 4.829 4.470 -0.425 0.000 0.299 22 S C 0.987 175.574 174.600 -0.020 0.000 1.087 22 S CA 0.084 58.277 58.200 -0.011 0.000 1.012 22 S CB 1.749 64.944 63.200 -0.007 0.000 1.044 22 S HN 0.295 nan 8.310 nan 0.000 0.485 23 A N 3.523 126.322 122.820 -0.035 0.000 2.132 23 A HA 0.316 4.381 4.320 -0.425 0.000 0.213 23 A C 0.467 178.009 177.584 -0.071 0.000 1.154 23 A CA 0.251 52.262 52.037 -0.044 0.000 0.753 23 A CB -0.216 18.759 19.000 -0.042 0.000 0.826 23 A HN 0.694 nan 8.150 nan 0.000 0.469 24 V N 2.172 122.032 119.914 -0.088 0.000 2.446 24 V HA 0.046 3.911 4.120 -0.425 0.000 0.276 24 V C 1.260 177.288 176.094 -0.111 0.000 1.030 24 V CA 0.629 62.838 62.300 -0.151 0.000 1.033 24 V CB 0.256 31.983 31.823 -0.160 0.000 0.993 24 V HN 0.574 nan 8.190 nan 0.000 0.477 25 I N 2.487 122.980 120.570 -0.128 0.000 3.941 25 I HA 0.313 4.229 4.170 -0.425 0.000 0.321 25 I C 0.383 176.496 176.117 -0.006 0.000 1.284 25 I CA 0.025 61.287 61.300 -0.064 0.000 1.226 25 I CB 0.392 38.356 38.000 -0.059 0.000 1.045 25 I HN 0.638 nan 8.210 nan 0.000 0.420 26 W N 2.175 123.404 121.300 -0.119 0.000 3.138 26 W HA 0.693 5.093 4.660 -0.433 0.000 0.331 26 W C -1.778 174.689 176.519 -0.087 0.000 1.166 26 W CA -1.289 55.954 57.345 -0.171 0.000 1.212 26 W CB 0.690 29.978 29.460 -0.287 0.000 1.399 26 W HN -0.182 nan 8.180 nan 0.000 0.514 27 V N -0.160 119.856 119.914 0.170 0.000 3.007 27 V HA 0.873 4.738 4.120 -0.425 0.000 0.311 27 V C -0.292 175.785 176.094 -0.028 0.000 1.120 27 V CA -0.676 61.620 62.300 -0.006 0.000 0.980 27 V CB 1.207 32.962 31.823 -0.113 0.000 1.033 27 V HN 0.806 nan 8.190 nan 0.000 0.429 28 T N -0.277 114.215 114.554 -0.104 0.000 2.930 28 T HA 0.862 4.958 4.350 -0.425 0.000 0.290 28 T C -1.129 173.299 174.700 -0.454 0.000 1.052 28 T CA -0.492 61.540 62.100 -0.113 0.000 1.017 28 T CB 1.859 70.877 68.868 0.250 0.000 1.137 28 T HN 0.644 nan 8.240 nan 0.000 0.511 29 F N 0.454 120.601 119.950 0.328 0.000 2.507 29 F HA 0.635 4.930 4.527 -0.387 0.000 0.328 29 F C 0.375 176.360 175.800 0.309 0.000 1.136 29 F CA -0.931 57.225 58.000 0.261 0.000 0.930 29 F CB 2.160 41.291 39.000 0.219 0.000 1.166 29 F HN 0.491 nan 8.300 nan 0.000 0.436 30 K N 1.582 122.193 120.400 0.351 0.000 2.350 30 K HA 0.554 4.619 4.320 -0.425 0.000 0.241 30 K C -1.602 175.147 176.600 0.248 0.000 0.994 30 K CA -1.168 55.309 56.287 0.316 0.000 0.839 30 K CB 2.044 34.694 32.500 0.251 0.000 1.244 30 K HN 0.375 nan 8.250 nan 0.000 0.443 31 Y N 0.895 121.316 120.300 0.202 0.000 2.336 31 Y HA 0.082 4.422 4.550 -0.351 0.000 0.335 31 Y C 0.108 176.078 175.900 0.117 0.000 1.046 31 Y CA -0.171 58.025 58.100 0.160 0.000 1.198 31 Y CB 0.759 39.302 38.460 0.139 0.000 1.182 31 Y HN 0.428 nan 8.280 nan 0.000 0.502 32 D N 3.201 123.738 120.400 0.229 0.000 2.462 32 D HA 0.390 4.775 4.640 -0.425 0.000 0.249 32 D C 0.701 177.092 176.300 0.151 0.000 1.117 32 D CA 0.672 54.766 54.000 0.157 0.000 0.900 32 D CB 0.191 41.058 40.800 0.112 0.000 1.039 32 D HN 0.817 nan 8.370 nan 0.000 0.516 33 G N 3.087 111.980 108.800 0.154 0.000 2.536 33 G HA2 -0.303 3.402 3.960 -0.425 0.000 0.280 33 G HA3 -0.303 3.402 3.960 -0.425 0.000 0.280 33 G C 0.746 175.757 174.900 0.186 0.000 1.152 33 G CA 0.454 45.631 45.100 0.128 0.000 0.970 33 G HN 0.994 nan 8.290 nan 0.000 0.549 34 S N -0.444 115.347 115.700 0.151 0.000 2.614 34 S HA 0.533 4.748 4.470 -0.425 0.000 0.230 34 S C 0.436 175.126 174.600 0.150 0.000 0.952 34 S CA 1.073 59.380 58.200 0.179 0.000 0.949 34 S CB 0.390 63.658 63.200 0.114 0.000 0.786 34 S HN 1.003 nan 8.310 nan 0.000 0.478 35 T N 2.554 117.184 114.554 0.126 0.000 2.812 35 T HA 0.507 4.602 4.350 -0.425 0.000 0.282 35 T C -0.300 174.405 174.700 0.008 0.000 0.990 35 T CA -0.507 61.623 62.100 0.050 0.000 0.960 35 T CB 1.176 70.069 68.868 0.042 0.000 0.948 35 T HN 0.273 nan 8.240 nan 0.000 0.438 36 I N 4.273 124.784 120.570 -0.099 0.000 2.396 36 I HA 0.418 4.333 4.170 -0.425 0.000 0.289 36 I C 0.401 176.513 176.117 -0.009 0.000 1.056 36 I CA -0.437 60.777 61.300 -0.143 0.000 1.365 36 I CB 0.580 38.402 38.000 -0.297 0.000 1.407 36 I HN 0.374 nan 8.210 nan 0.000 0.509 37 V N 4.525 124.491 119.914 0.086 0.000 3.141 37 V HA 0.687 4.552 4.120 -0.425 0.000 0.312 37 V C -2.850 173.379 176.094 0.225 0.000 1.157 37 V CA -2.753 59.625 62.300 0.130 0.000 1.041 37 V CB 1.628 33.510 31.823 0.098 0.000 1.071 37 V HN 0.398 nan 8.190 nan 0.000 0.441 38 P HA 0.424 nan 4.420 nan 0.000 0.271 38 P C 0.110 177.475 177.300 0.109 0.000 1.216 38 P CA 0.693 63.903 63.100 0.183 0.000 0.776 38 P CB 0.912 32.694 31.700 0.137 0.000 0.881 39 G N 1.634 110.476 108.800 0.070 0.000 2.940 39 G HA2 0.321 4.026 3.960 -0.425 0.000 0.164 39 G HA3 0.321 4.026 3.960 -0.425 0.000 0.164 39 G C -0.455 174.486 174.900 0.070 0.000 1.326 39 G CA -0.351 44.807 45.100 0.096 0.000 1.020 39 G HN 0.337 nan 8.290 nan 0.000 0.586 40 E N -0.051 120.229 120.200 0.133 0.000 2.425 40 E HA 0.388 4.483 4.350 -0.425 0.000 0.258 40 E C 0.440 177.022 176.600 -0.030 0.000 1.151 40 E CA 0.167 56.634 56.400 0.113 0.000 0.958 40 E CB 0.519 30.388 29.700 0.282 0.000 0.968 40 E HN 0.599 nan 8.360 nan 0.000 0.451 41 Q N -0.875 118.672 119.800 -0.422 0.000 2.501 41 Q HA 0.812 4.898 4.340 -0.425 0.000 0.288 41 Q C -0.632 174.512 176.000 -1.425 0.000 1.051 41 Q CA -1.220 54.010 55.803 -0.954 0.000 0.788 41 Q CB 2.249 30.708 28.738 -0.465 0.000 1.469 41 Q HN 0.548 nan 8.270 nan 0.000 0.416 42 G N -0.862 106.823 108.800 -1.857 0.000 2.576 42 G HA2 0.543 4.248 3.960 -0.425 0.000 0.290 42 G HA3 0.543 4.248 3.960 -0.425 0.000 0.290 42 G C -0.786 173.713 174.900 -0.668 0.000 1.442 42 G CA -0.303 44.145 45.100 -1.087 0.000 0.792 42 G HN 0.743 nan 8.290 nan 0.000 0.491 43 A N -0.745 121.963 122.820 -0.187 0.000 2.252 43 A HA 0.503 4.569 4.320 -0.425 0.000 0.213 43 A C 0.622 178.234 177.584 0.046 0.000 1.188 43 A CA 0.539 52.533 52.037 -0.072 0.000 0.863 43 A CB 0.113 19.079 19.000 -0.056 0.000 0.893 43 A HN 0.502 nan 8.150 nan 0.000 0.495 44 E N -1.050 119.227 120.200 0.129 0.000 2.155 44 E HA 0.253 4.348 4.350 -0.425 0.000 0.264 44 E C -0.455 176.273 176.600 0.213 0.000 0.886 44 E CA -0.669 55.747 56.400 0.028 0.000 0.752 44 E CB 1.102 30.577 29.700 -0.375 0.000 1.133 44 E HN 0.420 nan 8.360 nan 0.000 0.414 45 Y N 3.055 123.375 120.300 0.033 0.000 2.256 45 Y HA -0.328 3.965 4.550 -0.428 0.000 0.288 45 Y C 2.414 178.258 175.900 -0.094 0.000 1.155 45 Y CA 1.799 59.871 58.100 -0.048 0.000 1.203 45 Y CB 0.349 38.753 38.460 -0.092 0.000 0.980 45 Y HN 0.504 nan 8.280 nan 0.000 0.530 46 Q N -0.240 119.481 119.800 -0.132 0.000 2.226 46 Q HA -0.205 3.880 4.340 -0.425 0.000 0.204 46 Q C 1.584 177.499 176.000 -0.141 0.000 0.975 46 Q CA 2.053 57.750 55.803 -0.176 0.000 0.866 46 Q CB -0.416 28.290 28.738 -0.054 0.000 0.915 46 Q HN 0.718 nan 8.270 nan 0.000 0.440 47 H N -2.022 116.969 119.070 -0.132 0.000 2.495 47 H HA -0.054 4.246 4.556 -0.426 0.000 0.287 47 H C 1.286 176.335 175.328 -0.464 0.000 1.033 47 H CA 0.486 56.480 56.048 -0.091 0.000 1.307 47 H CB 0.081 29.997 29.762 0.258 0.000 1.401 47 H HN 0.287 nan 8.280 nan 0.000 0.555 48 F N 1.586 120.906 119.950 -1.050 0.000 2.128 48 F HA -0.093 4.175 4.527 -0.432 0.000 0.295 48 F C 1.999 177.190 175.800 -1.016 0.000 1.100 48 F CA 0.941 57.888 58.000 -1.756 0.000 1.260 48 F CB -0.525 37.289 39.000 -1.977 0.000 1.009 48 F HN -0.025 nan 8.300 nan 0.000 0.476 49 I N 0.570 120.460 120.570 -1.133 0.000 2.335 49 I HA -0.341 3.575 4.170 -0.425 0.000 0.251 49 I C 2.199 177.837 176.117 -0.797 0.000 1.129 49 I CA 1.465 62.163 61.300 -1.004 0.000 1.402 49 I CB -0.653 36.962 38.000 -0.642 0.000 1.069 49 I HN 0.324 nan 8.210 nan 0.000 0.424 50 Q N 0.049 119.504 119.800 -0.575 0.000 2.291 50 Q HA -0.184 3.901 4.340 -0.425 0.000 0.205 50 Q C 2.000 177.743 176.000 -0.428 0.000 0.970 50 Q CA 0.812 56.374 55.803 -0.402 0.000 0.876 50 Q CB -0.006 28.588 28.738 -0.241 0.000 0.935 50 Q HN 0.525 nan 8.270 nan 0.000 0.455 51 Q N -0.503 118.955 119.800 -0.570 0.000 2.331 51 Q HA -0.005 4.080 4.340 -0.425 0.000 0.203 51 Q C 0.577 176.229 176.000 -0.580 0.000 0.944 51 Q CA 0.409 55.941 55.803 -0.451 0.000 0.892 51 Q CB 0.255 28.763 28.738 -0.383 0.000 0.983 51 Q HN 0.302 nan 8.270 nan 0.000 0.482 52 C N 3.202 121.923 119.300 -0.965 0.000 2.400 52 C HA 0.258 4.463 4.460 -0.425 0.000 0.457 52 C C 1.197 175.580 174.990 -1.011 0.000 1.020 52 C CA -0.801 57.323 59.018 -1.490 0.000 1.258 52 C CB -1.680 24.669 27.740 -2.319 0.000 1.532 52 C HN 0.297 nan 8.230 nan 0.000 0.537 53 T N -2.289 112.069 114.554 -0.327 0.000 2.912 53 T HA 0.256 4.351 4.350 -0.425 0.000 0.280 53 T C 0.797 175.695 174.700 0.330 0.000 0.989 53 T CA -0.415 61.673 62.100 -0.021 0.000 0.995 53 T CB 1.040 69.887 68.868 -0.035 0.000 1.077 53 T HN 0.384 nan 8.240 nan 0.000 0.531 54 D N 0.238 120.775 120.400 0.229 0.000 2.264 54 D HA -0.055 4.330 4.640 -0.425 0.000 0.208 54 D C 1.265 177.632 176.300 0.112 0.000 0.966 54 D CA 0.875 54.991 54.000 0.193 0.000 0.864 54 D CB -0.079 40.777 40.800 0.094 0.000 0.933 54 D HN 0.605 nan 8.370 nan 0.000 0.499 55 D N 0.318 120.778 120.400 0.099 0.000 2.347 55 D HA -0.020 4.366 4.640 -0.425 0.000 0.213 55 D C 1.196 177.536 176.300 0.066 0.000 0.985 55 D CA 0.273 54.306 54.000 0.056 0.000 0.879 55 D CB 0.817 41.638 40.800 0.035 0.000 0.919 55 D HN 0.198 nan 8.370 nan 0.000 0.526 56 V N -1.185 118.813 119.914 0.140 0.000 3.158 56 V HA 0.739 4.605 4.120 -0.425 0.000 0.315 56 V C -0.658 175.545 176.094 0.181 0.000 1.148 56 V CA -1.288 61.097 62.300 0.142 0.000 1.042 56 V CB 2.499 34.409 31.823 0.144 0.000 1.101 56 V HN 0.013 nan 8.190 nan 0.000 0.448 57 R N 1.642 122.222 120.500 0.132 0.000 2.744 57 R HA 0.953 5.038 4.340 -0.425 0.000 0.279 57 R C -1.558 174.836 176.300 0.157 0.000 0.977 57 R CA -0.798 55.351 56.100 0.082 0.000 0.906 57 R CB 1.875 32.134 30.300 -0.069 0.000 1.197 57 R HN 1.156 nan 8.270 nan 0.000 0.463 58 L N -2.061 119.228 121.223 0.111 0.000 2.869 58 L HA 0.635 4.720 4.340 -0.425 0.000 0.265 58 L C -1.643 175.235 176.870 0.014 0.000 1.011 58 L CA -1.021 53.896 54.840 0.129 0.000 0.913 58 L CB 1.001 43.209 42.059 0.248 0.000 1.490 58 L HN 0.595 nan 8.230 nan 0.000 0.410 59 F N 0.502 120.687 119.950 0.391 0.000 2.492 59 F HA 0.972 5.445 4.527 -0.089 0.000 0.327 59 F C 0.531 176.612 175.800 0.468 0.000 1.079 59 F CA -0.122 58.137 58.000 0.432 0.000 0.967 59 F CB 2.247 41.510 39.000 0.438 0.000 1.169 59 F HN 0.917 nan 8.300 nan 0.000 0.472 60 A N 2.102 125.303 122.820 0.636 0.000 2.549 60 A HA 0.729 4.794 4.320 -0.425 0.000 0.297 60 A C -2.264 175.606 177.584 0.478 0.000 1.061 60 A CA -0.517 51.775 52.037 0.425 0.000 0.690 60 A CB 1.214 20.395 19.000 0.301 0.000 1.287 60 A HN 0.602 nan 8.150 nan 0.000 0.402 61 F N 2.469 122.574 119.950 0.258 0.000 2.427 61 F HA 0.670 4.943 4.527 -0.424 0.000 0.348 61 F C -1.008 174.904 175.800 0.187 0.000 1.125 61 F CA -0.747 57.447 58.000 0.323 0.000 0.989 61 F CB 1.718 41.016 39.000 0.497 0.000 1.165 61 F HN 0.396 nan 8.300 nan 0.000 0.442 62 V N 6.378 126.106 119.914 -0.310 0.000 2.735 62 V HA 0.518 4.384 4.120 -0.425 0.000 0.310 62 V C -0.558 175.282 176.094 -0.423 0.000 1.061 62 V CA -1.057 61.026 62.300 -0.361 0.000 0.913 62 V CB 1.958 33.520 31.823 -0.435 0.000 1.005 62 V HN 0.713 nan 8.190 nan 0.000 0.428 63 R N 3.081 123.328 120.500 -0.420 0.000 2.207 63 R HA 0.544 4.629 4.340 -0.425 0.000 0.334 63 R C -1.720 174.221 176.300 -0.599 0.000 1.013 63 R CA -0.262 55.553 56.100 -0.476 0.000 0.858 63 R CB 0.589 30.709 30.300 -0.300 0.000 1.094 63 R HN 0.546 nan 8.270 nan 0.000 0.457 64 F N 1.299 121.008 119.950 -0.402 0.000 2.432 64 F HA 0.394 4.664 4.527 -0.429 0.000 0.329 64 F C 0.447 176.067 175.800 -0.300 0.000 1.076 64 F CA -0.329 57.471 58.000 -0.334 0.000 1.018 64 F CB 2.405 41.219 39.000 -0.310 0.000 1.201 64 F HN 0.329 nan 8.300 nan 0.000 0.489 65 T N 0.759 115.279 114.554 -0.057 0.000 2.848 65 T HA 0.581 4.676 4.350 -0.425 0.000 0.285 65 T C -0.325 174.348 174.700 -0.045 0.000 0.995 65 T CA -0.790 61.261 62.100 -0.081 0.000 0.970 65 T CB 1.513 70.325 68.868 -0.093 0.000 0.976 65 T HN 0.743 nan 8.240 nan 0.000 0.441 66 T N -0.419 114.106 114.554 -0.048 0.000 2.888 66 T HA 0.892 4.988 4.350 -0.425 0.000 0.288 66 T C 0.486 175.166 174.700 -0.033 0.000 1.063 66 T CA -0.044 62.033 62.100 -0.037 0.000 1.010 66 T CB 1.472 70.316 68.868 -0.040 0.000 1.214 66 T HN 1.311 nan 8.240 nan 0.000 0.533 67 G N 0.536 109.321 108.800 -0.025 0.000 2.750 67 G HA2 0.208 3.913 3.960 -0.425 0.000 0.228 67 G HA3 0.208 3.913 3.960 -0.425 0.000 0.228 67 G C -0.892 173.997 174.900 -0.019 0.000 1.367 67 G CA 0.296 45.384 45.100 -0.020 0.000 0.871 67 G HN 1.343 nan 8.290 nan 0.000 0.560 68 D N -1.772 118.620 120.400 -0.015 0.000 2.706 68 D HA 0.732 5.117 4.640 -0.425 0.000 0.225 68 D C 0.668 176.962 176.300 -0.011 0.000 1.241 68 D CA 1.784 55.776 54.000 -0.013 0.000 0.784 68 D CB 1.275 42.069 40.800 -0.011 0.000 1.521 68 D HN 2.312 nan 8.370 nan 0.000 0.461 69 A N 2.591 125.405 122.820 -0.010 0.000 5.236 69 A HA -0.329 3.736 4.320 -0.425 0.000 0.326 69 A C 1.533 179.113 177.584 -0.007 0.000 1.825 69 A CA 2.085 54.117 52.037 -0.008 0.000 0.710 69 A CB -1.461 17.535 19.000 -0.006 0.000 1.383 69 A HN 0.648 nan 8.150 nan 0.000 0.386 70 M N 1.117 120.714 119.600 -0.005 0.000 2.460 70 M HA -0.010 4.215 4.480 -0.425 0.000 0.263 70 M C 1.953 178.250 176.300 -0.004 0.000 1.071 70 M CA 2.119 57.417 55.300 -0.004 0.000 1.096 70 M CB -1.403 31.195 32.600 -0.002 0.000 1.408 70 M HN 1.188 nan 8.290 nan 0.000 0.463 71 S N -1.346 114.350 115.700 -0.006 0.000 2.554 71 S HA 0.134 4.349 4.470 -0.425 0.000 0.226 71 S C 0.658 175.251 174.600 -0.012 0.000 0.980 71 S CA -0.550 57.646 58.200 -0.008 0.000 0.939 71 S CB 0.264 63.460 63.200 -0.008 0.000 0.832 71 S HN 0.340 nan 8.310 nan 0.000 0.486 72 K N 2.697 123.088 120.400 -0.014 0.000 2.412 72 K HA 0.150 4.216 4.320 -0.425 0.000 0.281 72 K C 0.135 176.721 176.600 -0.023 0.000 1.027 72 K CA -0.156 56.119 56.287 -0.021 0.000 0.989 72 K CB 0.361 32.849 32.500 -0.021 0.000 0.935 72 K HN 0.605 nan 8.250 nan 0.000 0.475 73 R N 0.964 121.443 120.500 -0.035 0.000 2.764 73 R HA 0.418 4.504 4.340 -0.425 0.000 0.270 73 R C -1.370 174.881 176.300 -0.082 0.000 1.014 73 R CA -1.003 55.073 56.100 -0.040 0.000 0.904 73 R CB 1.453 31.739 30.300 -0.023 0.000 1.236 73 R HN 0.360 nan 8.270 nan 0.000 0.466 74 S N 0.315 115.943 115.700 -0.120 0.000 2.537 74 S HA 0.504 4.720 4.470 -0.425 0.000 0.301 74 S C -0.999 173.407 174.600 -0.323 0.000 1.092 74 S CA -0.923 57.110 58.200 -0.278 0.000 1.048 74 S CB 1.458 64.404 63.200 -0.423 0.000 1.053 74 S HN 0.393 nan 8.310 nan 0.000 0.501 75 K N 1.837 122.007 120.400 -0.384 0.000 2.471 75 K HA 0.427 4.493 4.320 -0.425 0.000 0.252 75 K C -1.554 174.876 176.600 -0.283 0.000 0.938 75 K CA -0.352 55.809 56.287 -0.209 0.000 0.796 75 K CB 1.495 33.969 32.500 -0.042 0.000 1.161 75 K HN 0.433 nan 8.250 nan 0.000 0.425 76 F N 1.321 121.348 119.950 0.127 0.000 2.399 76 F HA 0.533 4.806 4.527 -0.424 0.000 0.334 76 F C 0.567 176.495 175.800 0.213 0.000 1.097 76 F CA -0.716 57.309 58.000 0.042 0.000 1.076 76 F CB 1.531 40.525 39.000 -0.009 0.000 1.162 76 F HN 0.453 nan 8.300 nan 0.000 0.495 77 A N 3.118 126.133 122.820 0.325 0.000 2.365 77 A HA 0.740 4.805 4.320 -0.425 0.000 0.318 77 A C -1.689 176.109 177.584 0.357 0.000 1.091 77 A CA -0.718 51.572 52.037 0.421 0.000 0.763 77 A CB 1.381 20.651 19.000 0.451 0.000 1.248 77 A HN 0.703 nan 8.150 nan 0.000 0.442 78 L N 3.218 124.593 121.223 0.254 0.000 2.264 78 L HA 0.708 4.794 4.340 -0.425 0.000 0.289 78 L C -0.988 176.053 176.870 0.284 0.000 1.044 78 L CA -0.123 54.808 54.840 0.151 0.000 0.807 78 L CB 0.243 42.024 42.059 -0.464 0.000 1.192 78 L HN 0.536 nan 8.230 nan 0.000 0.425 79 I N 4.420 125.212 120.570 0.370 0.000 2.466 79 I HA 0.325 4.241 4.170 -0.425 0.000 0.289 79 I C -0.359 176.015 176.117 0.429 0.000 1.026 79 I CA -0.419 61.132 61.300 0.418 0.000 1.078 79 I CB 2.036 40.289 38.000 0.422 0.000 1.249 79 I HN 0.506 nan 8.210 nan 0.000 0.429 80 T N 5.643 120.414 114.554 0.362 0.000 2.756 80 T HA 0.196 4.291 4.350 -0.425 0.000 0.290 80 T C -0.810 174.017 174.700 0.213 0.000 0.985 80 T CA -0.308 61.936 62.100 0.240 0.000 0.955 80 T CB 0.654 69.635 68.868 0.188 0.000 0.930 80 T HN 0.453 nan 8.240 nan 0.000 0.451 81 W N 6.547 127.860 121.300 0.021 0.000 2.391 81 W HA 0.609 5.009 4.660 -0.433 0.000 0.311 81 W C -1.901 174.581 176.519 -0.062 0.000 1.087 81 W CA -1.197 56.148 57.345 0.001 0.000 1.209 81 W CB 0.472 29.926 29.460 -0.010 0.000 1.273 81 W HN 0.504 nan 8.180 nan 0.000 0.482 82 I N 6.666 126.648 120.570 -0.979 0.000 2.476 82 I HA 0.235 4.150 4.170 -0.425 0.000 0.281 82 I C 0.949 176.440 176.117 -1.043 0.000 1.040 82 I CA -0.734 60.107 61.300 -0.765 0.000 1.094 82 I CB 1.214 38.972 38.000 -0.404 0.000 1.219 82 I HN 0.498 nan 8.210 nan 0.000 0.450 83 G N 3.909 112.255 108.800 -0.756 0.000 2.554 83 G HA2 0.051 3.756 3.960 -0.425 0.000 0.238 83 G HA3 0.051 3.756 3.960 -0.425 0.000 0.238 83 G C 0.773 175.514 174.900 -0.265 0.000 1.259 83 G CA -0.249 44.623 45.100 -0.379 0.000 0.843 83 G HN 0.674 nan 8.290 nan 0.000 0.582 84 E N 1.204 121.300 120.200 -0.175 0.000 2.267 84 E HA -0.121 3.974 4.350 -0.425 0.000 0.197 84 E C 1.634 178.185 176.600 -0.081 0.000 0.998 84 E CA 0.746 57.073 56.400 -0.122 0.000 0.830 84 E CB 0.114 29.772 29.700 -0.070 0.000 0.751 84 E HN 0.481 nan 8.360 nan 0.000 0.491 85 N N 0.276 118.942 118.700 -0.057 0.000 2.412 85 N HA -0.015 4.471 4.740 -0.425 0.000 0.184 85 N C 0.275 175.754 175.510 -0.052 0.000 1.101 85 N CA 0.081 53.106 53.050 -0.040 0.000 0.881 85 N CB 0.433 38.910 38.487 -0.016 0.000 0.969 85 N HN -0.063 nan 8.380 nan 0.000 0.459 86 V N 2.240 122.107 119.914 -0.077 0.000 2.655 86 V HA -0.000 3.865 4.120 -0.425 0.000 0.300 86 V C 1.051 177.098 176.094 -0.078 0.000 1.044 86 V CA -0.581 61.668 62.300 -0.085 0.000 1.095 86 V CB 0.745 32.495 31.823 -0.121 0.000 0.952 86 V HN 0.280 nan 8.190 nan 0.000 0.485 87 S N 4.053 119.712 115.700 -0.067 0.000 2.580 87 S HA 0.170 4.385 4.470 -0.425 0.000 0.266 87 S C 1.491 176.056 174.600 -0.058 0.000 1.354 87 S CA -0.003 58.164 58.200 -0.056 0.000 1.008 87 S CB 1.078 64.249 63.200 -0.049 0.000 0.898 87 S HN 1.033 nan 8.310 nan 0.000 0.555 88 G N 0.552 109.324 108.800 -0.046 0.000 2.422 88 G HA2 -0.072 3.633 3.960 -0.425 0.000 0.218 88 G HA3 -0.072 3.633 3.960 -0.425 0.000 0.218 88 G C 1.247 176.125 174.900 -0.036 0.000 1.146 88 G CA 0.663 45.739 45.100 -0.041 0.000 0.769 88 G HN 0.659 nan 8.290 nan 0.000 0.547 89 L N -0.250 120.953 121.223 -0.034 0.000 2.056 89 L HA -0.082 4.003 4.340 -0.425 0.000 0.207 89 L C 3.147 179.995 176.870 -0.036 0.000 1.078 89 L CA 1.093 55.917 54.840 -0.028 0.000 0.749 89 L CB -0.369 41.675 42.059 -0.025 0.000 0.901 89 L HN 0.282 nan 8.230 nan 0.000 0.433 90 Q N -0.483 119.282 119.800 -0.058 0.000 2.230 90 Q HA -0.208 3.877 4.340 -0.425 0.000 0.202 90 Q C 2.160 178.114 176.000 -0.076 0.000 0.963 90 Q CA 0.994 56.745 55.803 -0.088 0.000 0.866 90 Q CB -0.096 28.568 28.738 -0.124 0.000 0.931 90 Q HN 0.319 nan 8.270 nan 0.000 0.452 91 R N 1.368 121.827 120.500 -0.068 0.000 2.073 91 R HA -0.120 3.965 4.340 -0.425 0.000 0.234 91 R C 2.003 178.288 176.300 -0.024 0.000 1.134 91 R CA 1.746 57.807 56.100 -0.064 0.000 0.952 91 R CB -0.592 29.666 30.300 -0.070 0.000 0.850 91 R HN 0.174 nan 8.270 nan 0.000 0.433 92 A N 0.529 123.342 122.820 -0.013 0.000 1.898 92 A HA -0.103 3.962 4.320 -0.425 0.000 0.216 92 A C 2.118 179.725 177.584 0.038 0.000 1.181 92 A CA 1.676 53.719 52.037 0.011 0.000 0.620 92 A CB -0.538 18.466 19.000 0.006 0.000 0.819 92 A HN 0.385 nan 8.150 nan 0.000 0.442 93 K N -0.237 120.182 120.400 0.032 0.000 2.063 93 K HA -0.110 3.956 4.320 -0.425 0.000 0.208 93 K C 1.922 178.613 176.600 0.151 0.000 1.048 93 K CA 2.221 58.550 56.287 0.070 0.000 0.928 93 K CB -0.716 31.803 32.500 0.032 0.000 0.713 93 K HN 0.419 nan 8.250 nan 0.000 0.442 94 T N -0.439 114.198 114.554 0.139 0.000 2.759 94 T HA -0.122 3.973 4.350 -0.425 0.000 0.269 94 T C 1.782 176.657 174.700 0.291 0.000 1.042 94 T CA 1.441 63.697 62.100 0.261 0.000 1.140 94 T CB -0.762 68.147 68.868 0.068 0.000 0.864 94 T HN 0.517 nan 8.240 nan 0.000 0.455 95 G N 1.003 109.902 108.800 0.164 0.000 2.418 95 G HA2 -0.207 3.499 3.960 -0.425 0.000 0.217 95 G HA3 -0.207 3.499 3.960 -0.425 0.000 0.217 95 G C 1.716 176.704 174.900 0.145 0.000 1.158 95 G CA 1.377 46.565 45.100 0.147 0.000 0.771 95 G HN 0.452 nan 8.290 nan 0.000 0.545 96 T N 1.014 115.645 114.554 0.128 0.000 2.777 96 T HA -0.054 4.041 4.350 -0.425 0.000 0.266 96 T C 1.912 176.675 174.700 0.105 0.000 1.040 96 T CA 1.366 63.525 62.100 0.099 0.000 1.141 96 T CB -0.259 68.658 68.868 0.081 0.000 0.868 96 T HN 0.155 nan 8.240 nan 0.000 0.444 97 D N 0.838 121.339 120.400 0.170 0.000 2.310 97 D HA -0.024 4.361 4.640 -0.425 0.000 0.212 97 D C 1.919 178.212 176.300 -0.011 0.000 0.965 97 D CA 0.607 54.684 54.000 0.129 0.000 0.879 97 D CB -0.201 40.773 40.800 0.291 0.000 0.921 97 D HN 0.368 nan 8.370 nan 0.000 0.510 98 K N 0.279 120.740 120.400 0.101 0.000 2.211 98 K HA -0.121 3.944 4.320 -0.425 0.000 0.204 98 K C 1.643 178.176 176.600 -0.111 0.000 1.047 98 K CA 1.138 57.422 56.287 -0.004 0.000 0.935 98 K CB 0.092 32.721 32.500 0.215 0.000 0.728 98 K HN -0.026 nan 8.250 nan 0.000 0.452 99 T N 1.365 115.888 114.554 -0.051 0.000 2.746 99 T HA -0.149 3.946 4.350 -0.425 0.000 0.267 99 T C 1.554 176.178 174.700 -0.126 0.000 1.039 99 T CA 1.107 63.172 62.100 -0.059 0.000 1.142 99 T CB -0.137 68.716 68.868 -0.026 0.000 0.866 99 T HN 0.119 nan 8.240 nan 0.000 0.444 100 L N 1.116 122.241 121.223 -0.162 0.000 2.083 100 L HA -0.017 4.069 4.340 -0.425 0.000 0.209 100 L C 2.450 179.129 176.870 -0.319 0.000 1.083 100 L CA 1.335 56.050 54.840 -0.208 0.000 0.752 100 L CB -0.643 41.300 42.059 -0.194 0.000 0.899 100 L HN 0.092 nan 8.230 nan 0.000 0.433 101 V N -0.696 118.947 119.914 -0.451 0.000 2.358 101 V HA -0.291 3.574 4.120 -0.425 0.000 0.246 101 V C 2.431 178.264 176.094 -0.435 0.000 1.047 101 V CA 1.743 63.684 62.300 -0.599 0.000 1.035 101 V CB -0.630 30.667 31.823 -0.877 0.000 0.658 101 V HN 0.422 nan 8.190 nan 0.000 0.452 102 K N -0.091 120.146 120.400 -0.272 0.000 2.280 102 K HA -0.152 3.913 4.320 -0.425 0.000 0.202 102 K C 1.954 178.441 176.600 -0.187 0.000 1.047 102 K CA 1.109 57.306 56.287 -0.150 0.000 0.942 102 K CB -0.131 32.362 32.500 -0.011 0.000 0.739 102 K HN 0.608 nan 8.250 nan 0.000 0.457 103 E N 0.169 120.239 120.200 -0.217 0.000 2.268 103 E HA -0.125 3.970 4.350 -0.425 0.000 0.195 103 E C 1.646 178.081 176.600 -0.274 0.000 0.995 103 E CA 0.843 57.123 56.400 -0.200 0.000 0.836 103 E CB 0.211 29.808 29.700 -0.172 0.000 0.763 103 E HN 0.095 nan 8.360 nan 0.000 0.491 104 V N 0.456 120.136 119.914 -0.390 0.000 2.627 104 V HA -0.049 3.817 4.120 -0.425 0.000 0.239 104 V C 1.115 176.682 176.094 -0.877 0.000 1.077 104 V CA 0.435 62.416 62.300 -0.531 0.000 1.103 104 V CB 0.567 32.056 31.823 -0.557 0.000 0.802 104 V HN -0.048 nan 8.190 nan 0.000 0.482 105 V N 2.364 121.799 119.914 -0.798 0.000 2.149 105 V HA 0.064 3.929 4.120 -0.425 0.000 0.245 105 V C 1.310 177.199 176.094 -0.342 0.000 1.349 105 V CA 0.427 62.210 62.300 -0.862 0.000 1.289 105 V CB -0.399 31.218 31.823 -0.344 0.000 1.401 105 V HN 0.556 nan 8.190 nan 0.000 0.501 106 Q N 1.225 120.754 119.800 -0.453 0.000 2.187 106 Q HA 0.077 4.162 4.340 -0.425 0.000 0.199 106 Q C 0.495 176.474 176.000 -0.035 0.000 0.957 106 Q CA 0.701 56.419 55.803 -0.143 0.000 0.857 106 Q CB 0.296 28.941 28.738 -0.155 0.000 0.929 106 Q HN 0.646 nan 8.270 nan 0.000 0.453 107 N N 0.213 118.988 118.700 0.124 0.000 2.354 107 N HA 0.416 4.901 4.740 -0.425 0.000 0.287 107 N C -1.347 174.404 175.510 0.402 0.000 1.016 107 N CA -0.181 52.931 53.050 0.104 0.000 0.871 107 N CB 1.663 40.217 38.487 0.113 0.000 1.299 107 N HN -0.032 nan 8.380 nan 0.000 0.482 108 F N -1.556 118.580 119.950 0.309 0.000 2.703 108 F HA 0.565 4.839 4.527 -0.422 0.000 0.308 108 F C 0.343 176.307 175.800 0.274 0.000 1.126 108 F CA -1.150 57.096 58.000 0.411 0.000 0.959 108 F CB 0.467 39.750 39.000 0.473 0.000 1.297 108 F HN 0.325 nan 8.300 nan 0.000 0.441 109 A N 0.805 123.923 122.820 0.496 0.000 1.970 109 A HA 0.284 4.349 4.320 -0.425 0.000 0.216 109 A C 0.563 178.328 177.584 0.301 0.000 1.170 109 A CA 1.469 53.682 52.037 0.293 0.000 0.645 109 A CB -0.198 18.941 19.000 0.231 0.000 0.816 109 A HN 0.742 nan 8.150 nan 0.000 0.447 110 K N -0.307 120.382 120.400 0.481 0.000 2.598 110 K HA 0.255 4.320 4.320 -0.425 0.000 0.271 110 K C -1.805 174.892 176.600 0.162 0.000 0.947 110 K CA -0.465 55.970 56.287 0.247 0.000 0.854 110 K CB 1.031 33.488 32.500 -0.072 0.000 1.401 110 K HN 0.402 nan 8.250 nan 0.000 0.415 111 E N 2.830 122.978 120.200 -0.086 0.000 2.207 111 E HA 0.544 4.640 4.350 -0.425 0.000 0.270 111 E C -1.213 175.211 176.600 -0.292 0.000 0.927 111 E CA -0.755 55.540 56.400 -0.176 0.000 0.799 111 E CB 1.308 30.860 29.700 -0.247 0.000 1.172 111 E HN 0.217 nan 8.360 nan 0.000 0.404 112 F N 0.612 120.605 119.950 0.071 0.000 2.588 112 F HA 0.465 4.733 4.527 -0.431 0.000 0.314 112 F C -0.655 175.222 175.800 0.128 0.000 1.069 112 F CA -1.128 56.939 58.000 0.111 0.000 0.931 112 F CB 2.339 41.426 39.000 0.146 0.000 1.260 112 F HN 0.229 nan 8.300 nan 0.000 0.465 113 V N 4.071 124.165 119.914 0.300 0.000 2.380 113 V HA 0.479 4.344 4.120 -0.425 0.000 0.286 113 V C -0.438 175.759 176.094 0.172 0.000 1.015 113 V CA -0.502 61.910 62.300 0.187 0.000 0.834 113 V CB 1.187 33.074 31.823 0.106 0.000 1.009 113 V HN 0.546 nan 8.190 nan 0.000 0.428 114 I N 2.907 123.576 120.570 0.165 0.000 2.569 114 I HA 0.498 4.413 4.170 -0.425 0.000 0.296 114 I C 0.651 176.648 176.117 -0.201 0.000 1.028 114 I CA -0.119 61.262 61.300 0.135 0.000 1.082 114 I CB 2.494 40.704 38.000 0.350 0.000 1.264 114 I HN 0.495 nan 8.210 nan 0.000 0.429 115 S N 1.146 116.681 115.700 -0.276 0.000 2.687 115 S HA 0.103 4.318 4.470 -0.425 0.000 0.247 115 S C -0.247 174.178 174.600 -0.292 0.000 1.050 115 S CA -0.179 57.618 58.200 -0.673 0.000 1.063 115 S CB 0.264 63.220 63.200 -0.407 0.000 1.039 115 S HN 0.673 nan 8.310 nan 0.000 0.580 116 D N 1.418 121.858 120.400 0.067 0.000 2.381 116 D HA 0.332 4.717 4.640 -0.425 0.000 0.235 116 D C 0.786 177.260 176.300 0.291 0.000 1.068 116 D CA -0.455 53.645 54.000 0.166 0.000 0.832 116 D CB 0.927 41.752 40.800 0.041 0.000 1.101 116 D HN -0.079 nan 8.370 nan 0.000 0.515 117 R N 2.420 123.086 120.500 0.277 0.000 2.159 117 R HA -0.115 3.970 4.340 -0.425 0.000 0.237 117 R C 1.629 177.939 176.300 0.017 0.000 1.131 117 R CA 1.090 57.229 56.100 0.065 0.000 0.982 117 R CB 0.274 30.518 30.300 -0.092 0.000 0.868 117 R HN 0.432 nan 8.270 nan 0.000 0.453 118 K N 0.622 121.021 120.400 -0.002 0.000 2.103 118 K HA -0.178 3.887 4.320 -0.425 0.000 0.207 118 K C 1.488 178.014 176.600 -0.124 0.000 1.048 118 K CA 1.356 57.600 56.287 -0.072 0.000 0.930 118 K CB -0.015 32.416 32.500 -0.114 0.000 0.716 118 K HN 0.306 nan 8.250 nan 0.000 0.444 119 E N 0.475 120.623 120.200 -0.087 0.000 2.511 119 E HA -0.040 4.056 4.350 -0.425 0.000 0.196 119 E C 1.260 178.023 176.600 0.271 0.000 1.066 119 E CA 0.239 56.614 56.400 -0.041 0.000 0.871 119 E CB 0.141 29.895 29.700 0.090 0.000 0.863 119 E HN 0.286 nan 8.360 nan 0.000 0.520 120 L N 0.589 121.924 121.223 0.187 0.000 2.585 120 L HA 0.081 4.167 4.340 -0.425 0.000 0.226 120 L C 1.111 178.173 176.870 0.320 0.000 1.113 120 L CA -0.124 54.863 54.840 0.244 0.000 0.876 120 L CB 0.194 42.311 42.059 0.097 0.000 1.072 120 L HN 0.061 nan 8.230 nan 0.000 0.468 121 E N 2.124 122.459 120.200 0.226 0.000 2.585 121 E HA -0.189 3.906 4.350 -0.425 0.000 0.252 121 E C 0.877 177.642 176.600 0.275 0.000 0.981 121 E CA 0.305 56.841 56.400 0.227 0.000 0.943 121 E CB 0.893 30.675 29.700 0.137 0.000 0.923 121 E HN 0.308 nan 8.360 nan 0.000 0.486 122 E N 3.799 124.187 120.200 0.315 0.000 2.086 122 E HA -0.292 3.803 4.350 -0.425 0.000 0.205 122 E C 0.793 177.414 176.600 0.036 0.000 1.027 122 E CA 2.552 59.050 56.400 0.162 0.000 0.830 122 E CB 0.096 29.873 29.700 0.129 0.000 0.751 122 E HN 0.617 nan 8.360 nan 0.000 0.456 123 D N -0.805 119.638 120.400 0.070 0.000 2.178 123 D HA -0.128 4.257 4.640 -0.425 0.000 0.202 123 D C 1.497 177.817 176.300 0.035 0.000 0.974 123 D CA 1.054 55.075 54.000 0.034 0.000 0.841 123 D CB -0.207 40.628 40.800 0.057 0.000 0.953 123 D HN 0.233 nan 8.370 nan 0.000 0.478 124 F N 1.209 121.131 119.950 -0.046 0.000 2.113 124 F HA -0.131 4.140 4.527 -0.427 0.000 0.297 124 F C 1.884 177.615 175.800 -0.115 0.000 1.103 124 F CA 1.006 58.977 58.000 -0.049 0.000 1.248 124 F CB -0.151 38.838 39.000 -0.019 0.000 0.999 124 F HN -0.122 nan 8.300 nan 0.000 0.475 125 I N 0.788 121.173 120.570 -0.309 0.000 2.208 125 I HA -0.311 3.604 4.170 -0.425 0.000 0.245 125 I C 2.303 178.060 176.117 -0.600 0.000 1.097 125 I CA 1.543 62.459 61.300 -0.641 0.000 1.363 125 I CB -1.255 36.210 38.000 -0.892 0.000 1.051 125 I HN 0.246 nan 8.210 nan 0.000 0.413 126 K N 0.776 120.895 120.400 -0.468 0.000 2.057 126 K HA -0.163 3.902 4.320 -0.425 0.000 0.207 126 K C 2.226 178.689 176.600 -0.228 0.000 1.049 126 K CA 1.969 58.061 56.287 -0.324 0.000 0.931 126 K CB -0.175 32.210 32.500 -0.191 0.000 0.714 126 K HN 0.415 nan 8.250 nan 0.000 0.440 127 S N 1.115 116.683 115.700 -0.220 0.000 2.399 127 S HA -0.134 4.081 4.470 -0.425 0.000 0.231 127 S C 1.785 176.267 174.600 -0.197 0.000 1.022 127 S CA 0.899 58.997 58.200 -0.170 0.000 0.983 127 S CB -0.139 62.981 63.200 -0.134 0.000 0.803 127 S HN 0.189 nan 8.310 nan 0.000 0.480 128 E N 1.716 121.733 120.200 -0.304 0.000 2.072 128 E HA 0.059 4.154 4.350 -0.425 0.000 0.191 128 E C 2.156 178.725 176.600 -0.052 0.000 0.985 128 E CA 0.847 57.137 56.400 -0.183 0.000 0.801 128 E CB -0.509 29.113 29.700 -0.130 0.000 0.750 128 E HN 0.556 nan 8.360 nan 0.000 0.452 129 L N 0.866 122.054 121.223 -0.058 0.000 2.191 129 L HA -0.157 3.928 4.340 -0.425 0.000 0.212 129 L C 2.527 179.375 176.870 -0.037 0.000 1.103 129 L CA 0.820 55.648 54.840 -0.020 0.000 0.769 129 L CB -0.349 41.661 42.059 -0.081 0.000 0.908 129 L HN -0.005 nan 8.230 nan 0.000 0.438 130 K N 1.050 121.411 120.400 -0.064 0.000 2.009 130 K HA -0.097 3.968 4.320 -0.425 0.000 0.210 130 K C 0.970 177.550 176.600 -0.033 0.000 1.049 130 K CA 1.102 57.360 56.287 -0.048 0.000 0.929 130 K CB -0.152 32.315 32.500 -0.055 0.000 0.714 130 K HN 0.308 nan 8.250 nan 0.000 0.440 131 K N 0.000 120.377 120.400 -0.039 0.000 2.780 131 K HA 0.000 4.065 4.320 -0.425 0.000 0.191 131 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 131 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543