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 2gbx_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIPVTPDVHY DIEAHYRAEV RMFQTGQYRE WLQGMVAEDI HYWMPIYEQR DATA SEQUENCE LTRDRRPDPT PDDAAIYNDD FGELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAGNG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RRDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.108 176.000 0.181 0.000 1.003 5 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 5 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 6 I N 4.233 124.922 120.570 0.198 0.000 2.452 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 6 I C -2.135 174.145 176.117 0.272 0.000 1.079 6 I CA -2.040 59.381 61.300 0.201 0.000 1.387 6 I CB -0.028 38.045 38.000 0.122 0.000 1.404 6 I HN -0.004 nan 8.210 nan 0.000 0.522 7 P HA 0.043 nan 4.420 nan 0.000 0.268 7 P C -0.135 177.159 177.300 -0.011 0.000 1.205 7 P CA -0.213 62.892 63.100 0.008 0.000 0.771 7 P CB 0.459 32.145 31.700 -0.025 0.000 0.858 8 V N 0.393 120.266 119.914 -0.069 0.000 3.185 8 V HA 0.344 4.464 4.120 -0.000 0.000 0.305 8 V C 0.519 176.623 176.094 0.016 0.000 1.090 8 V CA -0.334 61.968 62.300 0.004 0.000 1.107 8 V CB -0.187 31.646 31.823 0.017 0.000 1.061 8 V HN 0.695 nan 8.190 nan 0.000 0.480 9 T N 0.259 114.839 114.554 0.044 0.000 2.860 9 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 9 T C -1.606 173.134 174.700 0.067 0.000 1.045 9 T CA -0.931 61.195 62.100 0.042 0.000 1.071 9 T CB 0.689 69.585 68.868 0.046 0.000 0.985 9 T HN 0.635 nan 8.240 nan 0.000 0.537 10 P HA -0.081 nan 4.420 nan 0.000 0.216 10 P C 0.953 178.334 177.300 0.135 0.000 1.150 10 P CA 1.010 64.150 63.100 0.068 0.000 0.843 10 P CB 0.013 31.729 31.700 0.025 0.000 0.787 11 D N -1.150 119.309 120.400 0.100 0.000 2.144 11 D HA -0.081 4.558 4.640 -0.000 0.000 0.200 11 D C 1.984 178.386 176.300 0.169 0.000 0.978 11 D CA 0.890 54.954 54.000 0.108 0.000 0.833 11 D CB -0.764 40.070 40.800 0.057 0.000 0.961 11 D HN 0.011 nan 8.370 nan 0.000 0.470 12 V N 0.912 120.916 119.914 0.150 0.000 2.548 12 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 12 V C 2.356 178.538 176.094 0.146 0.000 1.055 12 V CA 1.256 63.652 62.300 0.160 0.000 1.065 12 V CB -0.562 31.338 31.823 0.130 0.000 0.681 12 V HN 0.370 nan 8.190 nan 0.000 0.462 13 H N -0.974 118.132 119.070 0.060 0.000 2.387 13 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 13 H C 2.253 177.621 175.328 0.066 0.000 1.090 13 H CA 2.244 58.308 56.048 0.027 0.000 1.332 13 H CB -0.021 29.751 29.762 0.016 0.000 1.386 13 H HN 0.549 nan 8.280 nan 0.000 0.516 14 Y N 1.740 122.096 120.300 0.093 0.000 2.181 14 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 14 Y C 1.810 177.715 175.900 0.008 0.000 1.146 14 Y CA 2.015 60.148 58.100 0.055 0.000 1.164 14 Y CB -0.146 38.361 38.460 0.080 0.000 0.982 14 Y HN 0.181 nan 8.280 nan 0.000 0.515 15 D N 0.150 120.647 120.400 0.161 0.000 2.144 15 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 15 D C 2.160 178.440 176.300 -0.033 0.000 0.978 15 D CA 1.704 55.793 54.000 0.148 0.000 0.833 15 D CB -0.231 40.773 40.800 0.340 0.000 0.961 15 D HN 0.452 nan 8.370 nan 0.000 0.470 16 I N 0.727 121.142 120.570 -0.258 0.000 2.353 16 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 16 I C 2.259 178.111 176.117 -0.442 0.000 1.119 16 I CA 0.794 61.746 61.300 -0.581 0.000 1.417 16 I CB -0.085 37.556 38.000 -0.599 0.000 1.078 16 I HN -0.060 nan 8.210 nan 0.000 0.421 17 E N 1.156 121.149 120.200 -0.345 0.000 2.051 17 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 17 E C 2.343 178.818 176.600 -0.208 0.000 0.991 17 E CA 1.569 57.833 56.400 -0.225 0.000 0.799 17 E CB -0.159 29.379 29.700 -0.269 0.000 0.748 17 E HN 0.478 nan 8.360 nan 0.000 0.449 18 A N 0.604 123.226 122.820 -0.330 0.000 1.969 18 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 18 A C 1.960 179.471 177.584 -0.122 0.000 1.169 18 A CA 1.910 53.782 52.037 -0.274 0.000 0.635 18 A CB -0.707 18.079 19.000 -0.356 0.000 0.810 18 A HN 0.338 nan 8.150 nan 0.000 0.445 19 H N -1.850 117.094 119.070 -0.210 0.000 2.321 19 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 19 H C 1.693 176.920 175.328 -0.167 0.000 1.087 19 H CA 2.242 58.177 56.048 -0.189 0.000 1.319 19 H CB -0.292 29.297 29.762 -0.289 0.000 1.379 19 H HN 0.486 nan 8.280 nan 0.000 0.501 20 Y N 0.505 120.736 120.300 -0.116 0.000 2.242 20 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 20 Y C 2.717 178.510 175.900 -0.178 0.000 1.137 20 Y CA 1.062 59.071 58.100 -0.153 0.000 1.181 20 Y CB -0.318 38.102 38.460 -0.066 0.000 0.989 20 Y HN 0.170 nan 8.280 nan 0.000 0.527 21 R N -0.370 120.123 120.500 -0.012 0.000 2.081 21 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 21 R C 2.463 178.697 176.300 -0.111 0.000 1.131 21 R CA 1.135 57.198 56.100 -0.061 0.000 0.960 21 R CB -0.554 29.701 30.300 -0.075 0.000 0.856 21 R HN 0.320 nan 8.270 nan 0.000 0.436 22 A N 0.981 123.716 122.820 -0.143 0.000 1.898 22 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 22 A C 1.998 179.432 177.584 -0.250 0.000 1.181 22 A CA 1.389 53.328 52.037 -0.163 0.000 0.620 22 A CB -0.406 18.511 19.000 -0.140 0.000 0.819 22 A HN 0.379 nan 8.150 nan 0.000 0.442 23 E N -0.241 119.759 120.200 -0.333 0.000 2.110 23 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 23 E C 1.845 178.038 176.600 -0.678 0.000 0.988 23 E CA 1.384 57.477 56.400 -0.511 0.000 0.804 23 E CB -0.101 29.371 29.700 -0.380 0.000 0.745 23 E HN 0.343 nan 8.360 nan 0.000 0.458 24 V N 0.890 120.610 119.914 -0.322 0.000 2.358 24 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 24 V C 2.532 178.542 176.094 -0.140 0.000 1.047 24 V CA 1.995 64.184 62.300 -0.185 0.000 1.035 24 V CB -0.542 31.241 31.823 -0.068 0.000 0.658 24 V HN 0.262 nan 8.190 nan 0.000 0.452 25 R N -0.448 119.957 120.500 -0.159 0.000 2.096 25 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 25 R C 2.252 178.460 176.300 -0.153 0.000 1.127 25 R CA 1.711 57.741 56.100 -0.116 0.000 0.968 25 R CB -0.189 30.050 30.300 -0.102 0.000 0.861 25 R HN 0.441 nan 8.270 nan 0.000 0.440 26 M N -0.658 118.776 119.600 -0.278 0.000 2.254 26 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 26 M C 1.480 177.554 176.300 -0.377 0.000 1.066 26 M CA 1.179 56.288 55.300 -0.318 0.000 1.123 26 M CB -0.072 32.320 32.600 -0.347 0.000 1.388 26 M HN 0.063 nan 8.290 nan 0.000 0.425 27 F N 0.922 120.693 119.950 -0.299 0.000 2.113 27 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 27 F C 2.553 178.317 175.800 -0.060 0.000 1.103 27 F CA 1.271 59.132 58.000 -0.231 0.000 1.248 27 F CB -1.026 37.835 39.000 -0.232 0.000 0.999 27 F HN 0.174 nan 8.300 nan 0.000 0.475 28 Q N -0.575 119.345 119.800 0.199 0.000 2.123 28 Q HA -0.128 4.212 4.340 -0.000 0.000 0.199 28 Q C 2.138 178.160 176.000 0.036 0.000 0.966 28 Q CA 2.001 57.897 55.803 0.155 0.000 0.845 28 Q CB -0.485 28.327 28.738 0.122 0.000 0.907 28 Q HN 0.500 nan 8.270 nan 0.000 0.439 29 T N -3.223 111.309 114.554 -0.038 0.000 3.085 29 T HA 0.144 4.494 4.350 -0.000 0.000 0.263 29 T C 1.315 175.950 174.700 -0.108 0.000 1.127 29 T CA 0.556 62.621 62.100 -0.060 0.000 1.103 29 T CB 0.176 69.005 68.868 -0.064 0.000 0.921 29 T HN 0.440 nan 8.240 nan 0.000 0.510 30 G N 1.400 110.055 108.800 -0.243 0.000 2.165 30 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 30 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 30 G C -0.174 174.473 174.900 -0.423 0.000 1.035 30 G CA -0.140 44.708 45.100 -0.420 0.000 0.744 30 G HN 0.629 nan 8.290 nan 0.000 0.501 31 Q N -0.197 119.377 119.800 -0.377 0.000 2.901 31 Q HA 0.468 4.808 4.340 -0.000 0.000 0.265 31 Q C 0.678 176.679 176.000 0.001 0.000 1.263 31 Q CA -0.659 55.107 55.803 -0.061 0.000 1.088 31 Q CB 0.140 28.857 28.738 -0.035 0.000 1.339 31 Q HN 0.629 nan 8.270 nan 0.000 0.546 32 Y N -0.200 120.361 120.300 0.435 0.000 2.314 32 Y HA -0.020 4.530 4.550 -0.000 0.000 0.294 32 Y C 2.058 178.178 175.900 0.366 0.000 1.119 32 Y CA 0.479 58.862 58.100 0.471 0.000 1.179 32 Y CB 0.209 38.980 38.460 0.519 0.000 1.025 32 Y HN 0.289 nan 8.280 nan 0.000 0.541 33 R N 0.415 121.133 120.500 0.363 0.000 2.096 33 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 33 R C 1.604 177.947 176.300 0.072 0.000 1.127 33 R CA 1.813 57.946 56.100 0.055 0.000 0.968 33 R CB -0.198 29.969 30.300 -0.221 0.000 0.861 33 R HN 0.342 nan 8.270 nan 0.000 0.440 34 E N -1.023 119.247 120.200 0.116 0.000 2.358 34 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 34 E C 1.215 177.879 176.600 0.107 0.000 1.010 34 E CA 0.590 57.037 56.400 0.079 0.000 0.856 34 E CB -0.123 29.616 29.700 0.065 0.000 0.795 34 E HN 0.440 nan 8.360 nan 0.000 0.504 35 W N 0.238 121.515 121.300 -0.040 0.000 2.481 35 W HA 0.067 4.727 4.660 -0.000 0.000 0.293 35 W C 1.428 177.944 176.519 -0.004 0.000 1.201 35 W CA 0.263 57.560 57.345 -0.080 0.000 1.328 35 W CB -0.275 29.087 29.460 -0.164 0.000 1.112 35 W HN 0.096 nan 8.180 nan 0.000 0.546 36 L N 1.191 122.263 121.223 -0.253 0.000 2.450 36 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 36 L C 2.342 179.106 176.870 -0.178 0.000 1.149 36 L CA 1.913 56.442 54.840 -0.519 0.000 0.816 36 L CB -0.605 41.266 42.059 -0.314 0.000 0.932 36 L HN 0.237 nan 8.230 nan 0.000 0.449 37 Q N -2.364 117.380 119.800 -0.093 0.000 2.388 37 Q HA 0.082 4.422 4.340 -0.000 0.000 0.204 37 Q C 1.850 177.831 176.000 -0.030 0.000 0.946 37 Q CA 0.729 56.529 55.803 -0.006 0.000 0.880 37 Q CB 0.130 28.872 28.738 0.005 0.000 0.997 37 Q HN 0.493 nan 8.270 nan 0.000 0.552 38 G N 0.295 109.076 108.800 -0.032 0.000 2.447 38 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.211 38 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.211 38 G C 1.199 176.104 174.900 0.008 0.000 1.184 38 G CA 0.131 45.228 45.100 -0.005 0.000 0.813 38 G HN 0.154 nan 8.290 nan 0.000 0.540 39 M N 1.026 120.605 119.600 -0.035 0.000 2.494 39 M HA 0.304 4.784 4.480 -0.000 0.000 0.232 39 M C -0.257 176.041 176.300 -0.003 0.000 1.137 39 M CA 0.103 55.461 55.300 0.097 0.000 1.012 39 M CB 0.498 33.199 32.600 0.168 0.000 1.567 39 M HN -0.115 nan 8.290 nan 0.000 0.486 40 V N 0.359 120.161 119.914 -0.187 0.000 2.540 40 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 40 V C 0.195 176.284 176.094 -0.008 0.000 1.035 40 V CA -1.336 60.882 62.300 -0.138 0.000 0.873 40 V CB 1.613 33.172 31.823 -0.440 0.000 0.992 40 V HN 0.304 nan 8.190 nan 0.000 0.428 41 A N 2.803 125.655 122.820 0.052 0.000 2.287 41 A HA 0.500 4.820 4.320 -0.000 0.000 0.273 41 A C 0.839 178.330 177.584 -0.155 0.000 1.091 41 A CA -0.272 51.748 52.037 -0.027 0.000 0.817 41 A CB 0.314 19.356 19.000 0.070 0.000 1.069 41 A HN 0.926 nan 8.150 nan 0.000 0.492 42 E N -0.030 119.932 120.200 -0.398 0.000 2.427 42 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 42 E C -0.223 176.264 176.600 -0.188 0.000 1.028 42 E CA 0.843 56.834 56.400 -0.682 0.000 0.864 42 E CB 0.099 29.411 29.700 -0.648 0.000 0.813 42 E HN 0.761 nan 8.360 nan 0.000 0.514 43 D N 0.774 121.150 120.400 -0.039 0.000 2.722 43 D HA 0.025 4.665 4.640 -0.000 0.000 0.239 43 D C 0.182 176.607 176.300 0.209 0.000 1.249 43 D CA -0.436 53.607 54.000 0.072 0.000 0.830 43 D CB -0.369 40.444 40.800 0.022 0.000 1.025 43 D HN -0.002 nan 8.370 nan 0.000 0.486 44 I N 1.175 121.898 120.570 0.255 0.000 2.634 44 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 44 I C -0.355 175.972 176.117 0.350 0.000 1.124 44 I CA -0.286 61.206 61.300 0.319 0.000 1.417 44 I CB 0.567 38.762 38.000 0.325 0.000 1.396 44 I HN 0.171 nan 8.210 nan 0.000 0.571 45 H N 7.347 126.553 119.070 0.227 0.000 2.675 45 H HA 0.165 4.721 4.556 -0.000 0.000 0.258 45 H C -1.654 173.832 175.328 0.263 0.000 1.271 45 H CA -0.699 55.469 56.048 0.200 0.000 1.462 45 H CB 0.358 30.190 29.762 0.116 0.000 1.467 45 H HN 0.653 nan 8.280 nan 0.000 0.501 46 Y N 5.133 125.423 120.300 -0.017 0.000 2.480 46 Y HA 0.112 4.662 4.550 -0.000 0.000 0.341 46 Y C -1.129 174.761 175.900 -0.017 0.000 1.031 46 Y CA -0.165 57.951 58.100 0.026 0.000 1.295 46 Y CB 0.270 38.808 38.460 0.130 0.000 1.162 46 Y HN 0.583 nan 8.280 nan 0.000 0.523 47 W N 9.269 130.317 121.300 -0.421 0.000 2.900 47 W HA 0.461 5.121 4.660 -0.000 0.000 0.336 47 W C -1.859 174.529 176.519 -0.218 0.000 1.064 47 W CA -2.038 55.129 57.345 -0.295 0.000 1.237 47 W CB 1.493 30.749 29.460 -0.340 0.000 1.391 47 W HN 0.470 nan 8.180 nan 0.000 0.468 48 M N 10.691 130.246 119.600 -0.075 0.000 1.986 48 M HA 0.300 4.779 4.480 -0.000 0.000 0.247 48 M C -2.587 173.566 176.300 -0.245 0.000 0.851 48 M CA -1.713 53.447 55.300 -0.234 0.000 0.785 48 M CB 1.265 33.853 32.600 -0.019 0.000 1.554 48 M HN 0.049 nan 8.290 nan 0.000 0.361 49 P HA 0.172 nan 4.420 nan 0.000 0.272 49 P C -0.737 176.386 177.300 -0.296 0.000 1.230 49 P CA 0.037 62.891 63.100 -0.410 0.000 0.788 49 P CB 0.920 32.154 31.700 -0.777 0.000 0.949 50 I N 2.435 122.883 120.570 -0.204 0.000 2.291 50 I HA 0.142 4.312 4.170 -0.000 0.000 0.292 50 I C 0.046 176.050 176.117 -0.188 0.000 1.064 50 I CA -0.519 60.709 61.300 -0.121 0.000 1.269 50 I CB -0.285 37.687 38.000 -0.046 0.000 1.418 50 I HN 0.240 nan 8.210 nan 0.000 0.485 51 Y N 5.716 125.992 120.300 -0.041 0.000 2.383 51 Y HA 0.180 4.730 4.550 -0.000 0.000 0.344 51 Y C 0.820 176.710 175.900 -0.017 0.000 0.986 51 Y CA -0.615 57.465 58.100 -0.033 0.000 1.175 51 Y CB 0.600 39.028 38.460 -0.052 0.000 1.152 51 Y HN 0.528 nan 8.280 nan 0.000 0.511 52 E N 2.748 123.018 120.200 0.117 0.000 2.277 52 E HA 0.275 4.625 4.350 -0.000 0.000 0.274 52 E C -0.875 175.772 176.600 0.078 0.000 1.022 52 E CA -1.156 55.289 56.400 0.075 0.000 0.853 52 E CB 0.928 30.654 29.700 0.042 0.000 1.086 52 E HN 0.389 nan 8.360 nan 0.000 0.397 53 Q N 2.449 122.280 119.800 0.051 0.000 2.281 53 Q HA 0.207 4.547 4.340 -0.000 0.000 0.267 53 Q C -0.476 175.543 176.000 0.033 0.000 1.053 53 Q CA 0.457 56.283 55.803 0.037 0.000 0.905 53 Q CB 0.805 29.557 28.738 0.024 0.000 1.195 53 Q HN 0.457 nan 8.270 nan 0.000 0.398 54 R N 1.333 121.853 120.500 0.033 0.000 2.892 54 R HA 0.582 4.922 4.340 -0.000 0.000 0.265 54 R C -0.125 176.187 176.300 0.020 0.000 1.025 54 R CA -0.945 55.171 56.100 0.028 0.000 0.982 54 R CB 1.381 31.703 30.300 0.036 0.000 1.185 54 R HN 0.407 nan 8.270 nan 0.000 0.484 55 L N 0.573 121.806 121.223 0.016 0.000 2.452 55 L HA 0.126 4.466 4.340 -0.000 0.000 0.267 55 L C 1.255 178.132 176.870 0.012 0.000 1.188 55 L CA -0.024 54.823 54.840 0.012 0.000 0.821 55 L CB 0.821 42.886 42.059 0.010 0.000 1.102 55 L HN 0.774 nan 8.230 nan 0.000 0.470 56 T N -0.288 114.271 114.554 0.008 0.000 2.915 56 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 56 T C 1.701 176.407 174.700 0.009 0.000 1.071 56 T CA 1.352 63.457 62.100 0.008 0.000 1.132 56 T CB -0.234 68.636 68.868 0.003 0.000 0.878 56 T HN 0.607 nan 8.240 nan 0.000 0.479 57 R N 1.723 122.228 120.500 0.009 0.000 2.235 57 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 57 R C 0.415 176.722 176.300 0.012 0.000 1.059 57 R CA 0.497 56.603 56.100 0.009 0.000 0.997 57 R CB -0.427 29.877 30.300 0.008 0.000 0.884 57 R HN 0.177 nan 8.270 nan 0.000 0.462 58 D N 1.565 121.974 120.400 0.014 0.000 2.450 58 D HA -0.004 4.636 4.640 -0.000 0.000 0.247 58 D C 0.075 176.387 176.300 0.020 0.000 1.162 58 D CA 0.062 54.073 54.000 0.017 0.000 0.879 58 D CB 0.832 41.645 40.800 0.021 0.000 1.163 58 D HN 0.207 nan 8.370 nan 0.000 0.472 59 R N 2.837 123.348 120.500 0.019 0.000 2.427 59 R HA 0.195 4.535 4.340 -0.000 0.000 0.262 59 R C 0.485 176.799 176.300 0.024 0.000 0.943 59 R CA -0.368 55.744 56.100 0.020 0.000 1.081 59 R CB 0.430 30.739 30.300 0.016 0.000 1.166 59 R HN 0.216 nan 8.270 nan 0.000 0.534 60 R N 2.186 122.703 120.500 0.027 0.000 2.641 60 R HA 0.149 4.489 4.340 -0.000 0.000 0.269 60 R C -1.917 174.406 176.300 0.039 0.000 1.074 60 R CA -1.262 54.856 56.100 0.030 0.000 1.133 60 R CB 0.157 30.475 30.300 0.029 0.000 1.029 60 R HN -0.012 nan 8.270 nan 0.000 0.488 61 P HA 0.128 nan 4.420 nan 0.000 0.276 61 P C -1.013 176.326 177.300 0.066 0.000 1.244 61 P CA -0.460 62.671 63.100 0.052 0.000 0.801 61 P CB 0.593 32.321 31.700 0.046 0.000 1.006 62 D N 1.600 122.055 120.400 0.091 0.000 2.400 62 D HA 0.127 4.767 4.640 -0.000 0.000 0.238 62 D C -1.791 174.558 176.300 0.082 0.000 1.157 62 D CA -0.727 53.343 54.000 0.117 0.000 0.889 62 D CB -0.695 40.216 40.800 0.184 0.000 1.199 62 D HN 0.314 nan 8.370 nan 0.000 0.436 63 P HA 0.032 nan 4.420 nan 0.000 0.267 63 P C -0.206 177.234 177.300 0.233 0.000 1.205 63 P CA -0.163 62.947 63.100 0.018 0.000 0.765 63 P CB 0.262 31.850 31.700 -0.187 0.000 0.828 64 T N 0.389 115.068 114.554 0.208 0.000 2.912 64 T HA 0.376 4.725 4.350 -0.000 0.000 0.280 64 T C -1.884 172.852 174.700 0.061 0.000 0.989 64 T CA -2.128 60.073 62.100 0.169 0.000 0.995 64 T CB 0.644 69.529 68.868 0.029 0.000 1.077 64 T HN 0.055 nan 8.240 nan 0.000 0.531 65 P HA -0.060 nan 4.420 nan 0.000 0.219 65 P C 0.928 178.119 177.300 -0.182 0.000 1.146 65 P CA 0.954 63.711 63.100 -0.571 0.000 0.808 65 P CB -0.023 31.261 31.700 -0.694 0.000 0.779 66 D N -1.164 119.169 120.400 -0.112 0.000 2.219 66 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 66 D C 0.561 176.859 176.300 -0.003 0.000 0.970 66 D CA 0.743 54.714 54.000 -0.049 0.000 0.851 66 D CB -0.303 40.471 40.800 -0.043 0.000 0.943 66 D HN 0.073 nan 8.370 nan 0.000 0.488 67 D N -0.222 120.195 120.400 0.028 0.000 2.414 67 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 67 D C 0.077 176.419 176.300 0.069 0.000 1.252 67 D CA -0.248 53.781 54.000 0.047 0.000 0.999 67 D CB 0.471 41.304 40.800 0.054 0.000 1.093 67 D HN 0.118 nan 8.370 nan 0.000 0.515 68 A N -0.404 122.446 122.820 0.050 0.000 2.462 68 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 68 A C -0.204 177.427 177.584 0.078 0.000 1.076 68 A CA 0.241 52.307 52.037 0.048 0.000 0.773 68 A CB 0.025 19.037 19.000 0.021 0.000 1.010 68 A HN 0.562 nan 8.150 nan 0.000 0.493 69 A N 1.763 124.637 122.820 0.090 0.000 2.589 69 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 69 A C 0.470 178.092 177.584 0.064 0.000 1.062 69 A CA -0.506 51.603 52.037 0.119 0.000 0.686 69 A CB 0.336 19.529 19.000 0.323 0.000 1.282 69 A HN 0.699 nan 8.150 nan 0.000 0.404 70 I N -0.151 120.441 120.570 0.038 0.000 2.202 70 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 70 I C 0.101 176.140 176.117 -0.131 0.000 1.091 70 I CA 1.447 62.721 61.300 -0.043 0.000 1.368 70 I CB -0.164 37.829 38.000 -0.012 0.000 1.058 70 I HN 0.632 nan 8.210 nan 0.000 0.410 71 Y N 0.363 120.679 120.300 0.026 0.000 2.377 71 Y HA 0.368 4.918 4.550 -0.000 0.000 0.339 71 Y C 0.091 176.098 175.900 0.177 0.000 1.011 71 Y CA -0.636 57.523 58.100 0.100 0.000 1.093 71 Y CB 1.237 39.816 38.460 0.197 0.000 1.201 71 Y HN -0.057 nan 8.280 nan 0.000 0.455 72 N N 2.447 121.305 118.700 0.263 0.000 2.725 72 N HA 0.082 4.822 4.740 -0.000 0.000 0.225 72 N C -2.239 173.353 175.510 0.137 0.000 1.465 72 N CA -0.276 52.878 53.050 0.173 0.000 0.830 72 N CB 0.250 38.826 38.487 0.148 0.000 1.460 72 N HN 0.566 nan 8.380 nan 0.000 0.538 73 D N -0.206 120.301 120.400 0.179 0.000 2.340 73 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 73 D C -0.045 176.379 176.300 0.206 0.000 1.001 73 D CA -0.290 53.815 54.000 0.176 0.000 0.888 73 D CB 1.898 42.806 40.800 0.179 0.000 1.310 73 D HN 0.386 nan 8.370 nan 0.000 0.474 74 D N -0.458 120.053 120.400 0.185 0.000 2.529 74 D HA 0.056 4.696 4.640 -0.000 0.000 0.273 74 D C 0.949 177.364 176.300 0.192 0.000 1.197 74 D CA -0.708 53.420 54.000 0.214 0.000 1.070 74 D CB 0.520 41.430 40.800 0.183 0.000 1.134 74 D HN 0.223 nan 8.370 nan 0.000 0.590 75 F N 0.373 120.365 119.950 0.070 0.000 2.126 75 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 75 F C 2.287 178.094 175.800 0.013 0.000 1.096 75 F CA 2.497 60.511 58.000 0.022 0.000 1.255 75 F CB -0.473 38.529 39.000 0.003 0.000 0.997 75 F HN 0.467 nan 8.300 nan 0.000 0.479 76 G N -0.585 108.301 108.800 0.143 0.000 2.418 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 76 G C 1.500 176.387 174.900 -0.022 0.000 1.158 76 G CA 0.877 46.007 45.100 0.050 0.000 0.771 76 G HN 0.456 nan 8.290 nan 0.000 0.545 77 E N -0.448 119.762 120.200 0.016 0.000 2.152 77 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 77 E C 2.310 178.910 176.600 -0.001 0.000 0.983 77 E CA 0.202 56.613 56.400 0.019 0.000 0.818 77 E CB -0.062 29.668 29.700 0.051 0.000 0.758 77 E HN 0.326 nan 8.360 nan 0.000 0.467 78 L N 1.562 122.759 121.223 -0.043 0.000 2.141 78 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 78 L C 2.128 178.898 176.870 -0.167 0.000 1.094 78 L CA 1.710 56.501 54.840 -0.082 0.000 0.763 78 L CB -0.134 41.836 42.059 -0.149 0.000 0.908 78 L HN -0.118 nan 8.230 nan 0.000 0.437 79 K N -1.007 119.211 120.400 -0.304 0.000 2.097 79 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 79 K C 2.187 178.740 176.600 -0.080 0.000 1.050 79 K CA 1.495 57.613 56.287 -0.281 0.000 0.938 79 K CB -0.105 32.171 32.500 -0.374 0.000 0.718 79 K HN 0.488 nan 8.250 nan 0.000 0.442 80 Q N 0.420 120.200 119.800 -0.035 0.000 2.124 80 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 80 Q C 1.905 177.958 176.000 0.089 0.000 0.977 80 Q CA 1.379 57.197 55.803 0.025 0.000 0.850 80 Q CB 0.139 28.892 28.738 0.024 0.000 0.901 80 Q HN 0.277 nan 8.270 nan 0.000 0.429 81 R N -0.771 119.805 120.500 0.127 0.000 2.092 81 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 81 R C 2.266 178.778 176.300 0.353 0.000 1.119 81 R CA 1.242 57.494 56.100 0.253 0.000 0.970 81 R CB -0.032 30.399 30.300 0.218 0.000 0.864 81 R HN 0.135 nan 8.270 nan 0.000 0.440 82 V N 1.244 121.326 119.914 0.280 0.000 2.427 82 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 82 V C 1.977 178.247 176.094 0.294 0.000 1.051 82 V CA 1.563 64.035 62.300 0.287 0.000 1.048 82 V CB -0.315 31.607 31.823 0.164 0.000 0.666 82 V HN 0.252 nan 8.190 nan 0.000 0.456 83 E N 0.092 120.407 120.200 0.192 0.000 2.268 83 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 83 E C 2.247 178.944 176.600 0.162 0.000 0.995 83 E CA 0.574 57.079 56.400 0.176 0.000 0.836 83 E CB -0.257 29.492 29.700 0.081 0.000 0.763 83 E HN 0.549 nan 8.360 nan 0.000 0.491 84 R N 0.776 121.354 120.500 0.129 0.000 2.096 84 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 84 R C 2.302 178.605 176.300 0.005 0.000 1.127 84 R CA 0.782 56.905 56.100 0.037 0.000 0.968 84 R CB -0.121 30.176 30.300 -0.005 0.000 0.861 84 R HN 0.133 nan 8.270 nan 0.000 0.440 85 L N -0.656 120.603 121.223 0.060 0.000 2.156 85 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 85 L C 1.716 178.575 176.870 -0.018 0.000 1.095 85 L CA 0.996 55.834 54.840 -0.003 0.000 0.770 85 L CB -0.321 41.724 42.059 -0.023 0.000 0.914 85 L HN 0.205 nan 8.230 nan 0.000 0.439 86 Y N -0.718 119.629 120.300 0.079 0.000 2.197 86 Y HA -0.054 4.496 4.550 -0.000 0.000 0.281 86 Y C 2.814 178.726 175.900 0.021 0.000 1.099 86 Y CA 1.351 59.496 58.100 0.075 0.000 1.092 86 Y CB -0.298 38.220 38.460 0.096 0.000 1.028 86 Y HN -0.069 nan 8.280 nan 0.000 0.489 87 S N -0.287 115.532 115.700 0.197 0.000 2.461 87 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 87 S C 1.106 175.710 174.600 0.006 0.000 1.005 87 S CA 0.500 58.751 58.200 0.086 0.000 0.942 87 S CB -0.760 62.480 63.200 0.066 0.000 0.776 87 S HN 0.430 nan 8.310 nan 0.000 0.514 88 G N 0.896 109.684 108.800 -0.020 0.000 2.527 88 G HA2 0.280 4.239 3.960 -0.000 0.000 0.248 88 G HA3 0.280 4.239 3.960 -0.000 0.000 0.248 88 G C -0.320 174.466 174.900 -0.189 0.000 1.231 88 G CA -0.528 44.512 45.100 -0.101 0.000 0.838 88 G HN 0.364 nan 8.290 nan 0.000 0.570 89 Q N 0.601 120.225 119.800 -0.292 0.000 2.936 89 Q HA 0.212 4.551 4.340 -0.000 0.000 0.383 89 Q C -0.196 175.323 176.000 -0.802 0.000 1.167 89 Q CA -0.380 55.097 55.803 -0.543 0.000 1.038 89 Q CB 0.991 29.395 28.738 -0.556 0.000 1.409 89 Q HN 0.271 nan 8.270 nan 0.000 0.448 90 V N 0.893 120.505 119.914 -0.502 0.000 2.446 90 V HA -0.042 4.078 4.120 -0.000 0.000 0.276 90 V C 0.501 176.390 176.094 -0.341 0.000 1.030 90 V CA 0.192 62.257 62.300 -0.392 0.000 1.033 90 V CB 0.098 31.778 31.823 -0.238 0.000 0.993 90 V HN 0.699 nan 8.190 nan 0.000 0.477 91 W N 2.480 123.759 121.300 -0.035 0.000 2.584 91 W HA 0.014 4.674 4.660 -0.000 0.000 0.264 91 W C 2.188 178.692 176.519 -0.026 0.000 1.264 91 W CA 0.001 57.331 57.345 -0.025 0.000 1.306 91 W CB -0.115 29.332 29.460 -0.020 0.000 1.110 91 W HN 0.482 nan 8.180 nan 0.000 0.606 92 M N -0.182 119.505 119.600 0.144 0.000 2.374 92 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 92 M C 1.221 177.548 176.300 0.044 0.000 1.067 92 M CA 1.400 56.746 55.300 0.077 0.000 1.103 92 M CB 0.018 32.634 32.600 0.026 0.000 1.402 92 M HN -0.102 nan 8.290 nan 0.000 0.444 93 E N -0.332 119.879 120.200 0.018 0.000 2.660 93 E HA 0.083 4.433 4.350 -0.000 0.000 0.216 93 E C -0.864 175.739 176.600 0.004 0.000 0.986 93 E CA 0.103 56.500 56.400 -0.005 0.000 1.037 93 E CB 0.671 30.341 29.700 -0.049 0.000 1.041 93 E HN 0.250 nan 8.360 nan 0.000 0.480 94 D N 2.759 123.184 120.400 0.041 0.000 2.443 94 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 94 D C -2.092 174.255 176.300 0.079 0.000 1.097 94 D CA -1.377 52.662 54.000 0.065 0.000 0.865 94 D CB 1.385 42.252 40.800 0.113 0.000 1.034 94 D HN 0.026 nan 8.370 nan 0.000 0.511 95 P HA 0.434 nan 4.420 nan 0.000 0.283 95 P C -2.777 174.539 177.300 0.027 0.000 1.278 95 P CA -1.976 61.145 63.100 0.035 0.000 0.834 95 P CB 0.325 32.044 31.700 0.030 0.000 1.150 96 P HA 0.029 nan 4.420 nan 0.000 0.266 96 P C -0.183 177.135 177.300 0.030 0.000 1.195 96 P CA 0.388 63.504 63.100 0.026 0.000 0.768 96 P CB 0.026 31.747 31.700 0.034 0.000 0.838 97 S N 2.576 118.294 115.700 0.031 0.000 2.562 97 S HA 0.108 4.578 4.470 -0.000 0.000 0.281 97 S C 0.162 174.778 174.600 0.026 0.000 1.333 97 S CA -0.589 57.625 58.200 0.024 0.000 1.052 97 S CB 0.064 63.275 63.200 0.018 0.000 0.884 97 S HN 0.277 nan 8.310 nan 0.000 0.506 98 K N 1.932 122.341 120.400 0.015 0.000 2.316 98 K HA 0.363 4.683 4.320 -0.000 0.000 0.289 98 K C -0.400 176.192 176.600 -0.013 0.000 1.070 98 K CA -0.026 56.269 56.287 0.012 0.000 0.928 98 K CB 0.559 33.066 32.500 0.012 0.000 1.039 98 K HN 0.565 nan 8.250 nan 0.000 0.480 99 I N 2.231 122.787 120.570 -0.024 0.000 2.693 99 I HA 0.396 4.566 4.170 -0.000 0.000 0.303 99 I C -0.921 175.125 176.117 -0.118 0.000 1.025 99 I CA -1.017 60.206 61.300 -0.127 0.000 1.086 99 I CB 1.457 39.343 38.000 -0.191 0.000 1.268 99 I HN 0.564 nan 8.210 nan 0.000 0.440 100 R N 5.328 125.704 120.500 -0.206 0.000 2.510 100 R HA 0.388 4.727 4.340 -0.000 0.000 0.287 100 R C -2.084 174.095 176.300 -0.201 0.000 1.084 100 R CA -0.513 55.507 56.100 -0.134 0.000 0.934 100 R CB 1.255 31.547 30.300 -0.013 0.000 1.201 100 R HN 0.557 nan 8.270 nan 0.000 0.431 101 Y N 3.262 123.491 120.300 -0.118 0.000 2.376 101 Y HA 0.442 4.992 4.550 -0.000 0.000 0.325 101 Y C -0.223 175.501 175.900 -0.294 0.000 1.199 101 Y CA -0.415 57.660 58.100 -0.043 0.000 1.206 101 Y CB 1.229 39.697 38.460 0.013 0.000 1.229 101 Y HN 0.415 nan 8.280 nan 0.000 0.480 102 F N 1.288 121.358 119.950 0.200 0.000 2.686 102 F HA 0.354 4.881 4.527 -0.000 0.000 0.365 102 F C -0.780 175.078 175.800 0.098 0.000 1.196 102 F CA -0.876 57.197 58.000 0.122 0.000 1.198 102 F CB 0.722 39.777 39.000 0.092 0.000 1.454 102 F HN 0.105 nan 8.300 nan 0.000 0.539 103 V N 1.804 121.818 119.914 0.166 0.000 2.614 103 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 103 V C 0.236 176.383 176.094 0.089 0.000 1.049 103 V CA 0.131 62.483 62.300 0.086 0.000 1.038 103 V CB 1.324 33.150 31.823 0.004 0.000 0.980 103 V HN 0.685 nan 8.190 nan 0.000 0.481 104 S N 3.221 118.960 115.700 0.064 0.000 2.588 104 S HA 0.508 4.977 4.470 -0.000 0.000 0.269 104 S C -0.048 174.582 174.600 0.050 0.000 1.157 104 S CA -0.333 57.910 58.200 0.070 0.000 0.824 104 S CB 1.227 64.480 63.200 0.087 0.000 1.126 104 S HN 0.944 nan 8.310 nan 0.000 0.464 105 N N 0.378 119.118 118.700 0.066 0.000 2.754 105 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 105 N C -0.709 174.846 175.510 0.075 0.000 1.093 105 N CA 0.882 53.972 53.050 0.066 0.000 0.699 105 N CB -1.331 37.185 38.487 0.048 0.000 1.016 105 N HN 0.437 nan 8.380 nan 0.000 0.552 106 V N 0.801 120.774 119.914 0.098 0.000 2.479 106 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 106 V C 0.629 176.831 176.094 0.180 0.000 1.031 106 V CA 0.531 62.888 62.300 0.095 0.000 1.038 106 V CB 1.067 32.922 31.823 0.052 0.000 0.981 106 V HN 0.178 nan 8.190 nan 0.000 0.478 107 E N 3.695 123.950 120.200 0.091 0.000 2.279 107 E HA 0.613 4.963 4.350 -0.000 0.000 0.252 107 E C -0.492 175.997 176.600 -0.185 0.000 0.894 107 E CA -0.445 55.939 56.400 -0.026 0.000 0.785 107 E CB 1.947 31.649 29.700 0.004 0.000 1.237 107 E HN 0.785 nan 8.360 nan 0.000 0.418 108 A N 3.179 125.845 122.820 -0.257 0.000 2.293 108 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 108 A C -0.939 176.305 177.584 -0.567 0.000 1.119 108 A CA -0.217 51.680 52.037 -0.234 0.000 0.823 108 A CB 0.347 19.281 19.000 -0.109 0.000 1.097 108 A HN 0.496 nan 8.150 nan 0.000 0.491 109 F N 0.088 120.074 119.950 0.061 0.000 2.569 109 F HA 0.318 4.845 4.527 -0.000 0.000 0.312 109 F C 0.105 175.940 175.800 0.059 0.000 1.109 109 F CA -0.633 57.402 58.000 0.058 0.000 0.919 109 F CB 1.905 40.934 39.000 0.050 0.000 1.211 109 F HN 0.463 nan 8.300 nan 0.000 0.446 110 E N 1.799 122.137 120.200 0.230 0.000 2.220 110 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 110 E C 0.233 176.927 176.600 0.156 0.000 1.099 110 E CA 0.005 56.501 56.400 0.161 0.000 0.907 110 E CB 1.359 31.133 29.700 0.124 0.000 1.022 110 E HN 0.717 nan 8.360 nan 0.000 0.428 111 A N 3.191 126.099 122.820 0.146 0.000 2.387 111 A HA 0.418 4.738 4.320 -0.000 0.000 0.234 111 A C 0.953 178.601 177.584 0.107 0.000 1.253 111 A CA 0.447 52.560 52.037 0.127 0.000 0.894 111 A CB -0.128 18.956 19.000 0.141 0.000 0.963 111 A HN 0.718 nan 8.150 nan 0.000 0.508 112 G N -0.224 108.635 108.800 0.098 0.000 2.755 112 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 112 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 112 G C 0.074 175.019 174.900 0.075 0.000 1.427 112 G CA 0.159 45.304 45.100 0.076 0.000 0.873 112 G HN 1.457 nan 8.290 nan 0.000 0.580 113 N N -0.932 117.799 118.700 0.051 0.000 2.741 113 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 113 N C 1.676 177.210 175.510 0.040 0.000 1.115 113 N CA 3.043 56.114 53.050 0.035 0.000 0.724 113 N CB -1.053 37.450 38.487 0.025 0.000 1.090 113 N HN 2.734 nan 8.380 nan 0.000 0.558 114 G N -0.897 107.937 108.800 0.057 0.000 2.221 114 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 114 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 114 G C -0.379 174.590 174.900 0.115 0.000 1.041 114 G CA 0.731 45.872 45.100 0.068 0.000 0.807 114 G HN 0.678 nan 8.290 nan 0.000 0.502 115 E N -0.939 119.349 120.200 0.145 0.000 2.238 115 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 115 E C -0.170 176.545 176.600 0.192 0.000 0.887 115 E CA -0.894 55.638 56.400 0.221 0.000 0.769 115 E CB 1.872 31.741 29.700 0.282 0.000 1.187 115 E HN 0.220 nan 8.360 nan 0.000 0.416 116 L N 2.380 123.714 121.223 0.185 0.000 2.349 116 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 116 L C -0.848 176.089 176.870 0.112 0.000 0.996 116 L CA -1.031 53.887 54.840 0.131 0.000 0.825 116 L CB 1.569 43.670 42.059 0.069 0.000 1.243 116 L HN 0.367 nan 8.230 nan 0.000 0.412 117 D N 3.477 123.972 120.400 0.158 0.000 2.316 117 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 117 D C -0.402 176.035 176.300 0.228 0.000 1.171 117 D CA 0.050 54.150 54.000 0.167 0.000 0.856 117 D CB 2.138 43.044 40.800 0.177 0.000 1.090 117 D HN 0.020 nan 8.370 nan 0.000 0.476 118 V N 3.663 123.671 119.914 0.156 0.000 2.495 118 V HA 0.439 4.559 4.120 -0.000 0.000 0.298 118 V C 0.150 176.327 176.094 0.137 0.000 1.031 118 V CA -0.821 61.573 62.300 0.157 0.000 0.871 118 V CB 1.784 33.705 31.823 0.163 0.000 0.988 118 V HN 0.315 nan 8.190 nan 0.000 0.432 119 L N 4.412 125.726 121.223 0.151 0.000 2.346 119 L HA 0.911 5.251 4.340 -0.000 0.000 0.276 119 L C -0.133 176.763 176.870 0.043 0.000 1.006 119 L CA -0.261 54.637 54.840 0.096 0.000 0.817 119 L CB 2.163 44.312 42.059 0.150 0.000 1.272 119 L HN 0.843 nan 8.230 nan 0.000 0.421 120 S N 0.545 116.233 115.700 -0.019 0.000 2.547 120 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 120 S C -1.413 173.161 174.600 -0.043 0.000 1.150 120 S CA -1.157 57.014 58.200 -0.048 0.000 0.850 120 S CB 1.821 64.925 63.200 -0.160 0.000 1.118 120 S HN 0.494 nan 8.310 nan 0.000 0.461 121 N N 0.827 119.518 118.700 -0.015 0.000 2.473 121 N HA 0.638 5.378 4.740 -0.000 0.000 0.291 121 N C -0.978 174.547 175.510 0.025 0.000 1.083 121 N CA -0.421 52.632 53.050 0.005 0.000 0.951 121 N CB 0.807 39.307 38.487 0.023 0.000 1.164 121 N HN 0.706 nan 8.380 nan 0.000 0.480 122 I N 1.640 122.239 120.570 0.048 0.000 2.478 122 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 122 I C -1.085 175.117 176.117 0.142 0.000 1.042 122 I CA -0.930 60.435 61.300 0.108 0.000 1.067 122 I CB 1.978 40.043 38.000 0.109 0.000 1.233 122 I HN 0.147 nan 8.210 nan 0.000 0.431 123 L N 8.658 130.002 121.223 0.201 0.000 2.295 123 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 123 L C -0.815 176.203 176.870 0.248 0.000 1.018 123 L CA -0.399 54.550 54.840 0.182 0.000 0.841 123 L CB 1.433 43.587 42.059 0.158 0.000 1.218 123 L HN 0.296 nan 8.230 nan 0.000 0.424 124 V N 6.086 126.053 119.914 0.089 0.000 2.383 124 V HA 0.329 4.448 4.120 -0.000 0.000 0.275 124 V C -0.651 175.343 176.094 -0.167 0.000 1.036 124 V CA -0.413 61.827 62.300 -0.099 0.000 0.889 124 V CB 0.857 32.486 31.823 -0.322 0.000 0.985 124 V HN 0.571 nan 8.190 nan 0.000 0.459 125 Y N 4.700 124.914 120.300 -0.144 0.000 2.331 125 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 125 Y C 0.628 176.411 175.900 -0.196 0.000 0.992 125 Y CA -0.472 57.552 58.100 -0.126 0.000 1.121 125 Y CB 1.525 39.985 38.460 0.001 0.000 1.184 125 Y HN 0.513 nan 8.280 nan 0.000 0.469 126 R N 3.195 123.633 120.500 -0.103 0.000 2.534 126 R HA 0.471 4.811 4.340 -0.000 0.000 0.301 126 R C -1.409 174.870 176.300 -0.035 0.000 0.961 126 R CA -1.052 54.979 56.100 -0.114 0.000 0.871 126 R CB 1.537 31.727 30.300 -0.184 0.000 1.170 126 R HN 0.620 nan 8.270 nan 0.000 0.446 127 N N 1.886 120.579 118.700 -0.012 0.000 2.249 127 N HA 0.426 5.165 4.740 -0.000 0.000 0.296 127 N C -1.347 174.164 175.510 0.001 0.000 1.051 127 N CA -0.985 52.068 53.050 0.004 0.000 0.815 127 N CB 1.857 40.357 38.487 0.022 0.000 1.487 127 N HN 0.524 nan 8.380 nan 0.000 0.475 128 R N 0.953 121.455 120.500 0.003 0.000 2.707 128 R HA 0.650 4.990 4.340 -0.000 0.000 0.272 128 R C -0.151 176.155 176.300 0.009 0.000 1.011 128 R CA -0.716 55.389 56.100 0.008 0.000 0.893 128 R CB 1.378 31.684 30.300 0.010 0.000 1.233 128 R HN 0.350 nan 8.270 nan 0.000 0.464 129 R N 0.067 120.574 120.500 0.013 0.000 3.923 129 R HA -0.227 4.113 4.340 -0.000 0.000 0.400 129 R C 0.863 177.169 176.300 0.009 0.000 0.241 129 R CA 1.648 57.755 56.100 0.012 0.000 1.284 129 R CB -1.644 28.663 30.300 0.011 0.000 1.006 129 R HN 0.893 nan 8.270 nan 0.000 0.559 130 Q N -0.146 119.658 119.800 0.006 0.000 2.252 130 Q HA 0.120 4.460 4.340 -0.000 0.000 0.195 130 Q C 1.755 177.756 176.000 0.003 0.000 0.974 130 Q CA 2.365 58.170 55.803 0.004 0.000 0.846 130 Q CB -0.017 28.722 28.738 0.002 0.000 0.943 130 Q HN 0.848 nan 8.270 nan 0.000 0.516 131 T N -2.741 111.814 114.554 0.001 0.000 3.091 131 T HA 0.252 4.602 4.350 -0.000 0.000 0.277 131 T C 0.185 174.884 174.700 -0.003 0.000 0.996 131 T CA -0.315 61.785 62.100 -0.001 0.000 0.897 131 T CB 0.522 69.389 68.868 -0.003 0.000 1.109 131 T HN 0.031 nan 8.240 nan 0.000 0.534 132 E N 1.474 121.673 120.200 -0.002 0.000 2.259 132 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 132 E C -1.243 175.351 176.600 -0.011 0.000 1.037 132 E CA -0.406 55.990 56.400 -0.008 0.000 0.854 132 E CB 0.804 30.501 29.700 -0.004 0.000 1.051 132 E HN 0.203 nan 8.360 nan 0.000 0.409 133 V N 3.811 123.711 119.914 -0.023 0.000 2.733 133 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 133 V C -0.431 175.607 176.094 -0.094 0.000 1.084 133 V CA -0.780 61.500 62.300 -0.034 0.000 0.905 133 V CB 2.099 33.924 31.823 0.002 0.000 1.010 133 V HN 0.868 nan 8.190 nan 0.000 0.424 134 T N 0.953 115.412 114.554 -0.159 0.000 2.912 134 T HA 0.846 5.196 4.350 -0.000 0.000 0.299 134 T C -1.062 173.335 174.700 -0.505 0.000 1.052 134 T CA -0.765 61.160 62.100 -0.291 0.000 0.996 134 T CB 1.862 70.597 68.868 -0.223 0.000 1.070 134 T HN 0.385 nan 8.240 nan 0.000 0.465 135 V N 3.473 122.980 119.914 -0.677 0.000 2.604 135 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 135 V C -0.713 174.912 176.094 -0.780 0.000 1.043 135 V CA -0.801 61.016 62.300 -0.805 0.000 0.888 135 V CB 1.608 32.928 31.823 -0.839 0.000 0.995 135 V HN 0.960 nan 8.190 nan 0.000 0.429 136 H N 1.929 120.836 119.070 -0.271 0.000 2.690 136 H HA 0.669 5.225 4.556 -0.000 0.000 0.368 136 H C -0.471 174.815 175.328 -0.070 0.000 1.150 136 H CA -0.508 55.475 56.048 -0.109 0.000 1.174 136 H CB 2.531 32.299 29.762 0.010 0.000 1.684 136 H HN 0.732 nan 8.280 nan 0.000 0.538 137 T N 1.007 115.617 114.554 0.094 0.000 2.848 137 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 137 T C -0.505 174.233 174.700 0.062 0.000 0.995 137 T CA -0.783 61.352 62.100 0.058 0.000 0.970 137 T CB 1.081 69.955 68.868 0.011 0.000 0.976 137 T HN 0.175 nan 8.240 nan 0.000 0.441 138 L N 1.859 123.116 121.223 0.056 0.000 2.350 138 L HA 0.859 5.199 4.340 -0.000 0.000 0.260 138 L C 0.468 177.332 176.870 -0.011 0.000 1.015 138 L CA -0.795 54.056 54.840 0.019 0.000 0.821 138 L CB 2.234 44.310 42.059 0.028 0.000 1.370 138 L HN 1.013 nan 8.230 nan 0.000 0.416 139 G N 0.490 109.262 108.800 -0.047 0.000 2.671 139 G HA2 0.565 4.525 3.960 -0.000 0.000 0.318 139 G HA3 0.565 4.525 3.960 -0.000 0.000 0.318 139 G C -0.823 174.031 174.900 -0.077 0.000 1.250 139 G CA -0.490 44.576 45.100 -0.057 0.000 1.028 139 G HN 0.470 nan 8.290 nan 0.000 0.501 140 R N 1.982 122.436 120.500 -0.077 0.000 2.410 140 R HA 0.403 4.743 4.340 -0.000 0.000 0.288 140 R C -0.596 175.663 176.300 -0.068 0.000 1.051 140 R CA -0.197 55.844 56.100 -0.097 0.000 1.021 140 R CB 0.813 31.038 30.300 -0.125 0.000 1.032 140 R HN 0.479 nan 8.270 nan 0.000 0.481 141 E N 3.038 123.202 120.200 -0.061 0.000 2.255 141 E HA 0.220 4.570 4.350 -0.000 0.000 0.256 141 E C -1.450 175.145 176.600 -0.008 0.000 0.887 141 E CA -0.761 55.628 56.400 -0.017 0.000 0.782 141 E CB 1.876 31.569 29.700 -0.012 0.000 1.214 141 E HN 0.512 nan 8.360 nan 0.000 0.417 142 D N 1.871 122.281 120.400 0.016 0.000 2.423 142 D HA 0.378 5.018 4.640 -0.000 0.000 0.235 142 D C -0.527 175.742 176.300 -0.051 0.000 1.011 142 D CA -0.663 53.339 54.000 0.004 0.000 0.963 142 D CB 1.708 42.565 40.800 0.095 0.000 1.349 142 D HN 0.116 nan 8.370 nan 0.000 0.508 143 K N 1.266 121.539 120.400 -0.211 0.000 2.559 143 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 143 K C -0.749 175.634 176.600 -0.361 0.000 0.958 143 K CA -0.456 55.617 56.287 -0.357 0.000 0.901 143 K CB 1.425 33.485 32.500 -0.735 0.000 1.124 143 K HN 0.206 nan 8.250 nan 0.000 0.437 144 L N 3.672 124.880 121.223 -0.024 0.000 2.322 144 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 144 L C 0.175 177.245 176.870 0.333 0.000 1.036 144 L CA -0.954 53.959 54.840 0.121 0.000 0.807 144 L CB 1.241 43.253 42.059 -0.078 0.000 1.226 144 L HN 0.543 nan 8.230 nan 0.000 0.433 145 R N 1.032 121.780 120.500 0.413 0.000 2.803 145 R HA 0.697 5.037 4.340 -0.000 0.000 0.276 145 R C -1.037 175.379 176.300 0.193 0.000 0.978 145 R CA -1.139 55.143 56.100 0.303 0.000 0.939 145 R CB 1.373 31.789 30.300 0.192 0.000 1.179 145 R HN 0.348 nan 8.270 nan 0.000 0.472 146 R N 1.028 121.554 120.500 0.044 0.000 2.296 146 R HA 0.146 4.486 4.340 -0.000 0.000 0.323 146 R C -1.075 175.138 176.300 -0.145 0.000 1.067 146 R CA -0.000 55.977 56.100 -0.204 0.000 0.946 146 R CB 0.433 30.596 30.300 -0.229 0.000 0.991 146 R HN 0.634 nan 8.270 nan 0.000 0.448 147 D N 2.631 122.928 120.400 -0.171 0.000 2.440 147 D HA 0.438 5.078 4.640 -0.000 0.000 0.252 147 D C 0.576 176.799 176.300 -0.127 0.000 1.180 147 D CA 0.611 54.542 54.000 -0.115 0.000 0.894 147 D CB 0.735 41.493 40.800 -0.070 0.000 1.111 147 D HN 0.566 nan 8.370 nan 0.000 0.544 148 G N 3.957 112.686 108.800 -0.118 0.000 2.552 148 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 148 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 148 G C 0.019 174.836 174.900 -0.139 0.000 1.234 148 G CA -0.337 44.700 45.100 -0.105 0.000 0.944 148 G HN 0.550 nan 8.290 nan 0.000 0.568 149 N N 2.541 121.174 118.700 -0.112 0.000 3.303 149 N HA 0.533 5.273 4.740 -0.000 0.000 0.304 149 N C 0.637 176.063 175.510 -0.139 0.000 1.302 149 N CA 1.170 54.148 53.050 -0.120 0.000 1.213 149 N CB 0.415 38.861 38.487 -0.068 0.000 1.481 149 N HN 1.281 nan 8.380 nan 0.000 0.546 150 G N -0.905 107.740 108.800 -0.258 0.000 2.364 150 G HA2 0.455 4.415 3.960 -0.000 0.000 0.286 150 G HA3 0.455 4.415 3.960 -0.000 0.000 0.286 150 G C -1.767 172.800 174.900 -0.555 0.000 1.241 150 G CA -0.677 44.264 45.100 -0.264 0.000 0.887 150 G HN 0.075 nan 8.290 nan 0.000 0.484 151 F N 0.032 119.892 119.950 -0.150 0.000 2.620 151 F HA 0.804 5.331 4.527 -0.000 0.000 0.320 151 F C 0.202 175.901 175.800 -0.168 0.000 1.069 151 F CA -0.681 57.143 58.000 -0.294 0.000 0.953 151 F CB 2.860 41.413 39.000 -0.744 0.000 1.322 151 F HN 0.186 nan 8.300 nan 0.000 0.479 152 K N 1.368 121.849 120.400 0.135 0.000 2.581 152 K HA 0.417 4.737 4.320 -0.000 0.000 0.249 152 K C -1.684 175.053 176.600 0.227 0.000 0.966 152 K CA -0.720 55.662 56.287 0.158 0.000 0.811 152 K CB 2.845 35.408 32.500 0.104 0.000 1.223 152 K HN 0.441 nan 8.250 nan 0.000 0.438 153 V N 5.395 125.447 119.914 0.230 0.000 2.555 153 V HA 0.195 4.315 4.120 -0.000 0.000 0.286 153 V C 0.120 176.371 176.094 0.260 0.000 1.044 153 V CA 0.376 62.801 62.300 0.209 0.000 1.026 153 V CB 0.111 32.084 31.823 0.249 0.000 0.981 153 V HN 0.762 nan 8.190 nan 0.000 0.480 154 F N 5.404 125.437 119.950 0.138 0.000 2.778 154 F HA 0.611 5.138 4.527 -0.000 0.000 0.314 154 F C 0.651 176.553 175.800 0.171 0.000 1.073 154 F CA -0.557 57.522 58.000 0.132 0.000 1.218 154 F CB 0.169 39.219 39.000 0.084 0.000 1.037 154 F HN 0.251 nan 8.300 nan 0.000 0.594 155 R N 1.920 122.192 120.500 -0.379 0.000 2.534 155 R HA 0.585 4.925 4.340 -0.000 0.000 0.301 155 R C -1.260 175.007 176.300 -0.054 0.000 0.961 155 R CA -0.593 55.442 56.100 -0.108 0.000 0.871 155 R CB 2.304 32.502 30.300 -0.171 0.000 1.170 155 R HN 0.347 nan 8.270 nan 0.000 0.446 156 R N 1.687 122.213 120.500 0.044 0.000 2.512 156 R HA 0.261 4.601 4.340 -0.000 0.000 0.291 156 R C -1.368 174.880 176.300 -0.086 0.000 1.097 156 R CA -0.469 55.609 56.100 -0.037 0.000 0.940 156 R CB 1.412 31.676 30.300 -0.060 0.000 1.198 156 R HN 0.502 nan 8.270 nan 0.000 0.429 157 K N 5.998 126.350 120.400 -0.081 0.000 2.358 157 K HA 0.381 4.701 4.320 -0.000 0.000 0.260 157 K C -1.258 175.197 176.600 -0.242 0.000 0.956 157 K CA -0.586 55.608 56.287 -0.154 0.000 0.834 157 K CB 1.062 33.515 32.500 -0.078 0.000 1.102 157 K HN 0.514 nan 8.250 nan 0.000 0.431 158 L N 6.008 127.032 121.223 -0.332 0.000 2.280 158 L HA 0.429 4.769 4.340 -0.000 0.000 0.287 158 L C -0.677 176.068 176.870 -0.209 0.000 1.023 158 L CA -1.033 53.648 54.840 -0.266 0.000 0.819 158 L CB 1.201 43.066 42.059 -0.323 0.000 1.212 158 L HN 0.545 nan 8.230 nan 0.000 0.420 159 I N 4.726 125.213 120.570 -0.138 0.000 2.306 159 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 159 I C 0.113 176.190 176.117 -0.067 0.000 1.036 159 I CA 0.029 61.279 61.300 -0.084 0.000 1.221 159 I CB 0.947 38.856 38.000 -0.151 0.000 1.385 159 I HN 0.373 nan 8.210 nan 0.000 0.472 160 L N 5.815 127.026 121.223 -0.020 0.000 2.397 160 L HA 0.193 4.533 4.340 -0.000 0.000 0.271 160 L C 0.834 177.698 176.870 -0.011 0.000 1.148 160 L CA -0.116 54.723 54.840 -0.002 0.000 0.825 160 L CB 0.590 42.661 42.059 0.019 0.000 1.117 160 L HN 0.544 nan 8.230 nan 0.000 0.456 161 D N 1.281 121.679 120.400 -0.003 0.000 2.144 161 D HA 0.022 4.662 4.640 -0.000 0.000 0.207 161 D C 0.808 177.108 176.300 -0.001 0.000 0.970 161 D CA 0.713 54.701 54.000 -0.020 0.000 0.853 161 D CB 0.043 40.834 40.800 -0.015 0.000 1.007 161 D HN 0.601 nan 8.370 nan 0.000 0.469 162 A N 0.596 123.432 122.820 0.026 0.000 2.450 162 A HA 0.276 4.596 4.320 -0.000 0.000 0.255 162 A C 1.297 178.903 177.584 0.038 0.000 1.096 162 A CA -0.163 51.893 52.037 0.030 0.000 0.778 162 A CB 0.809 19.839 19.000 0.049 0.000 1.031 162 A HN -0.031 nan 8.150 nan 0.000 0.494 163 R N 2.306 122.824 120.500 0.029 0.000 2.057 163 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 163 R C 0.207 176.528 176.300 0.035 0.000 1.136 163 R CA 1.711 57.832 56.100 0.035 0.000 0.952 163 R CB -0.475 29.842 30.300 0.028 0.000 0.848 163 R HN 0.480 nan 8.270 nan 0.000 0.430 164 V N 2.218 122.150 119.914 0.030 0.000 2.385 164 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 164 V C -0.390 175.730 176.094 0.045 0.000 1.043 164 V CA -0.427 61.891 62.300 0.030 0.000 0.906 164 V CB 1.138 32.973 31.823 0.020 0.000 0.995 164 V HN 0.278 nan 8.190 nan 0.000 0.467 165 T N 5.748 120.338 114.554 0.060 0.000 2.750 165 T HA 0.100 4.450 4.350 -0.000 0.000 0.286 165 T C 0.556 175.313 174.700 0.096 0.000 0.911 165 T CA 0.028 62.191 62.100 0.106 0.000 1.130 165 T CB -0.017 68.916 68.868 0.108 0.000 0.873 165 T HN 0.681 nan 8.240 nan 0.000 0.536 166 Q N 3.236 123.083 119.800 0.077 0.000 3.184 166 Q HA 0.245 4.584 4.340 -0.000 0.000 0.288 166 Q C -0.355 175.663 176.000 0.031 0.000 1.412 166 Q CA -0.162 55.655 55.803 0.024 0.000 0.991 166 Q CB 0.089 28.808 28.738 -0.031 0.000 1.688 166 Q HN 0.525 nan 8.270 nan 0.000 0.554 167 D N -0.710 119.742 120.400 0.088 0.000 2.683 167 D HA 0.103 4.743 4.640 -0.000 0.000 0.246 167 D C 0.072 176.427 176.300 0.091 0.000 1.238 167 D CA -0.597 53.468 54.000 0.108 0.000 0.759 167 D CB 1.263 42.225 40.800 0.269 0.000 1.349 167 D HN -0.068 nan 8.370 nan 0.000 0.426 168 K N 0.248 120.692 120.400 0.074 0.000 2.097 168 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 168 K C 0.421 177.061 176.600 0.066 0.000 1.049 168 K CA 1.351 57.672 56.287 0.056 0.000 0.933 168 K CB -0.233 32.293 32.500 0.044 0.000 0.717 168 K HN 0.525 nan 8.250 nan 0.000 0.442 169 N N -2.048 116.712 118.700 0.099 0.000 3.106 169 N HA 0.184 4.924 4.740 -0.000 0.000 0.253 169 N C -0.977 174.618 175.510 0.142 0.000 1.506 169 N CA -0.777 52.333 53.050 0.100 0.000 0.876 169 N CB 0.689 39.235 38.487 0.098 0.000 1.452 169 N HN -0.176 nan 8.380 nan 0.000 0.542 170 L N -0.306 120.968 121.223 0.084 0.000 3.168 170 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 170 L C -0.866 175.940 176.870 -0.106 0.000 1.308 170 L CA -0.315 54.534 54.840 0.016 0.000 0.976 170 L CB -0.060 41.908 42.059 -0.151 0.000 1.383 170 L HN 0.584 nan 8.230 nan 0.000 0.572 171 Y N 2.434 122.727 120.300 -0.010 0.000 2.636 171 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 171 Y C -0.377 175.476 175.900 -0.078 0.000 1.286 171 Y CA -0.762 57.264 58.100 -0.124 0.000 1.688 171 Y CB -0.139 38.251 38.460 -0.116 0.000 1.662 171 Y HN 0.220 nan 8.280 nan 0.000 0.465 172 F N 0.680 120.445 119.950 -0.308 0.000 2.650 172 F HA 0.551 5.078 4.527 -0.000 0.000 0.310 172 F C -2.063 173.416 175.800 -0.535 0.000 1.112 172 F CA -2.128 55.661 58.000 -0.352 0.000 0.986 172 F CB 0.397 39.326 39.000 -0.118 0.000 1.285 172 F HN -0.148 nan 8.300 nan 0.000 0.440 173 F N 1.746 121.505 119.950 -0.318 0.000 2.384 173 F HA 0.682 5.209 4.527 -0.000 0.000 0.338 173 F C 0.499 175.753 175.800 -0.909 0.000 1.103 173 F CA -0.533 57.042 58.000 -0.709 0.000 1.157 173 F CB 1.244 39.684 39.000 -0.933 0.000 1.167 173 F HN 0.723 nan 8.300 nan 0.000 0.529 174 C N 0.000 119.141 119.300 -0.265 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 58.906 59.018 -0.187 0.000 1.963 174 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568