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 1oe7_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIRMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.341 176.300 0.068 0.000 2.045 4 D CA 0.000 54.016 54.000 0.027 0.000 0.868 4 D CB 0.000 40.813 40.800 0.021 0.000 0.688 5 H N 2.127 121.182 119.070 -0.025 0.000 2.517 5 H HA 0.663 5.189 4.556 -0.050 0.000 0.317 5 H C -0.614 174.709 175.328 -0.008 0.000 1.080 5 H CA -0.207 55.833 56.048 -0.014 0.000 1.301 5 H CB 0.623 30.369 29.762 -0.027 0.000 1.425 5 H HN 0.306 nan 8.280 nan 0.000 0.471 6 I N 5.577 125.876 120.570 -0.452 0.000 2.362 6 I HA 0.239 4.379 4.170 -0.051 0.000 0.289 6 I C -0.327 175.620 176.117 -0.285 0.000 0.994 6 I CA -0.668 60.485 61.300 -0.245 0.000 1.158 6 I CB 1.209 39.158 38.000 -0.085 0.000 1.315 6 I HN 0.487 nan 8.210 nan 0.000 0.451 7 K N 5.753 126.056 120.400 -0.161 0.000 2.244 7 K HA 0.619 4.909 4.320 -0.051 0.000 0.260 7 K C -1.388 175.240 176.600 0.047 0.000 0.951 7 K CA -0.561 55.706 56.287 -0.034 0.000 0.826 7 K CB 1.873 34.380 32.500 0.012 0.000 1.108 7 K HN 0.346 nan 8.250 nan 0.000 0.433 8 V N 6.302 126.297 119.914 0.135 0.000 2.370 8 V HA 0.385 4.474 4.120 -0.051 0.000 0.283 8 V C -0.291 175.987 176.094 0.306 0.000 1.023 8 V CA -0.685 61.699 62.300 0.140 0.000 0.857 8 V CB 1.064 32.899 31.823 0.020 0.000 0.985 8 V HN 0.662 nan 8.190 nan 0.000 0.443 9 I N 7.374 128.118 120.570 0.290 0.000 2.362 9 I HA 0.623 4.763 4.170 -0.051 0.000 0.289 9 I C -0.495 175.825 176.117 0.339 0.000 0.994 9 I CA -0.448 61.032 61.300 0.300 0.000 1.158 9 I CB 0.933 39.103 38.000 0.282 0.000 1.315 9 I HN 0.770 nan 8.210 nan 0.000 0.451 10 Y N 4.202 124.567 120.300 0.108 0.000 2.725 10 Y HA 0.534 5.054 4.550 -0.050 0.000 0.333 10 Y C -0.419 175.551 175.900 0.117 0.000 1.242 10 Y CA -1.296 56.843 58.100 0.067 0.000 1.059 10 Y CB 0.718 39.177 38.460 -0.002 0.000 1.306 10 Y HN 0.408 nan 8.280 nan 0.000 0.454 11 F N -0.792 119.127 119.950 -0.051 0.000 2.592 11 F HA 0.534 5.031 4.527 -0.050 0.000 0.280 11 F C -0.259 175.566 175.800 0.041 0.000 1.083 11 F CA -0.316 57.591 58.000 -0.155 0.000 1.365 11 F CB 0.084 38.963 39.000 -0.203 0.000 1.100 11 F HN 0.259 nan 8.300 nan 0.000 0.633 12 N N 1.189 119.707 118.700 -0.304 0.000 2.487 12 N HA 0.274 4.984 4.740 -0.051 0.000 0.292 12 N C 1.160 176.771 175.510 0.168 0.000 1.108 12 N CA 0.219 53.231 53.050 -0.063 0.000 0.956 12 N CB 1.577 39.904 38.487 -0.267 0.000 1.176 12 N HN 0.294 nan 8.380 nan 0.000 0.484 13 G N 0.711 109.623 108.800 0.185 0.000 2.432 13 G HA2 -0.181 3.749 3.960 -0.051 0.000 0.219 13 G HA3 -0.181 3.749 3.960 -0.051 0.000 0.219 13 G C 0.648 175.561 174.900 0.022 0.000 1.135 13 G CA 0.656 45.846 45.100 0.151 0.000 0.767 13 G HN 0.412 nan 8.290 nan 0.000 0.550 14 R N 0.223 120.750 120.500 0.045 0.000 2.738 14 R HA 0.323 4.632 4.340 -0.051 0.000 0.280 14 R C 0.262 176.651 176.300 0.149 0.000 1.456 14 R CA -0.008 56.129 56.100 0.061 0.000 1.612 14 R CB 0.991 31.337 30.300 0.077 0.000 1.286 14 R HN 0.291 nan 8.270 nan 0.000 0.660 15 G N -0.234 108.589 108.800 0.038 0.000 3.039 15 G HA2 0.157 4.087 3.960 -0.051 0.000 0.159 15 G HA3 0.157 4.087 3.960 -0.051 0.000 0.159 15 G C 0.613 175.541 174.900 0.048 0.000 1.284 15 G CA -0.432 44.688 45.100 0.034 0.000 0.996 15 G HN 0.231 nan 8.290 nan 0.000 0.592 16 R N -0.344 120.156 120.500 -0.001 0.000 2.152 16 R HA -0.048 4.262 4.340 -0.051 0.000 0.232 16 R C 2.572 178.853 176.300 -0.031 0.000 1.117 16 R CA 1.188 57.300 56.100 0.021 0.000 0.981 16 R CB -0.295 30.009 30.300 0.006 0.000 0.870 16 R HN 0.382 nan 8.270 nan 0.000 0.451 17 A N 0.708 123.476 122.820 -0.087 0.000 2.168 17 A HA -0.132 4.157 4.320 -0.051 0.000 0.215 17 A C 1.838 179.316 177.584 -0.176 0.000 1.152 17 A CA 0.959 52.913 52.037 -0.139 0.000 0.716 17 A CB -0.135 18.719 19.000 -0.243 0.000 0.794 17 A HN 0.163 nan 8.150 nan 0.000 0.465 18 E N 1.020 121.141 120.200 -0.132 0.000 2.077 18 E HA -0.175 4.145 4.350 -0.051 0.000 0.193 18 E C 2.255 178.779 176.600 -0.128 0.000 0.989 18 E CA 1.734 58.065 56.400 -0.115 0.000 0.800 18 E CB -0.334 29.324 29.700 -0.070 0.000 0.746 18 E HN 0.696 nan 8.360 nan 0.000 0.452 19 S N -0.306 115.333 115.700 -0.101 0.000 2.400 19 S HA -0.191 4.248 4.470 -0.051 0.000 0.232 19 S C 2.075 176.598 174.600 -0.129 0.000 1.025 19 S CA 1.342 59.483 58.200 -0.097 0.000 0.993 19 S CB -0.573 62.594 63.200 -0.055 0.000 0.808 19 S HN 0.328 nan 8.310 nan 0.000 0.478 20 I N 1.566 122.045 120.570 -0.152 0.000 2.193 20 I HA -0.101 4.038 4.170 -0.051 0.000 0.240 20 I C 3.082 178.995 176.117 -0.340 0.000 1.084 20 I CA 1.128 62.310 61.300 -0.197 0.000 1.365 20 I CB -0.321 37.572 38.000 -0.179 0.000 1.064 20 I HN 0.211 nan 8.210 nan 0.000 0.410 21 R N 0.604 120.855 120.500 -0.415 0.000 2.083 21 R HA -0.178 4.132 4.340 -0.051 0.000 0.237 21 R C 2.322 178.316 176.300 -0.511 0.000 1.137 21 R CA 1.637 57.386 56.100 -0.586 0.000 0.951 21 R CB -0.437 29.624 30.300 -0.398 0.000 0.851 21 R HN 0.331 nan 8.270 nan 0.000 0.434 22 M N -0.181 119.179 119.600 -0.401 0.000 2.213 22 M HA -0.113 4.336 4.480 -0.051 0.000 0.263 22 M C 2.013 178.159 176.300 -0.256 0.000 1.062 22 M CA 1.458 56.541 55.300 -0.362 0.000 1.105 22 M CB -0.258 32.223 32.600 -0.198 0.000 1.385 22 M HN 0.142 nan 8.290 nan 0.000 0.417 23 T N 1.203 115.630 114.554 -0.211 0.000 2.821 23 T HA -0.027 4.292 4.350 -0.051 0.000 0.267 23 T C 1.807 176.389 174.700 -0.197 0.000 1.046 23 T CA 1.040 63.044 62.100 -0.161 0.000 1.139 23 T CB -0.205 68.592 68.868 -0.118 0.000 0.871 23 T HN 0.330 nan 8.240 nan 0.000 0.454 24 L N 0.475 121.554 121.223 -0.241 0.000 2.109 24 L HA -0.013 4.296 4.340 -0.051 0.000 0.207 24 L C 2.632 179.411 176.870 -0.151 0.000 1.086 24 L CA 0.613 55.328 54.840 -0.210 0.000 0.760 24 L CB -0.695 41.232 42.059 -0.220 0.000 0.910 24 L HN 0.108 nan 8.230 nan 0.000 0.437 25 V N 0.463 120.278 119.914 -0.165 0.000 2.295 25 V HA -0.301 3.788 4.120 -0.051 0.000 0.246 25 V C 2.760 178.781 176.094 -0.122 0.000 1.049 25 V CA 1.962 64.178 62.300 -0.141 0.000 1.024 25 V CB -0.809 30.829 31.823 -0.309 0.000 0.648 25 V HN 0.487 nan 8.190 nan 0.000 0.447 26 A N -0.456 122.281 122.820 -0.140 0.000 2.015 26 A HA 0.053 4.343 4.320 -0.051 0.000 0.219 26 A C 2.217 179.737 177.584 -0.107 0.000 1.163 26 A CA 1.659 53.636 52.037 -0.100 0.000 0.646 26 A CB -0.454 18.492 19.000 -0.089 0.000 0.806 26 A HN 0.579 nan 8.150 nan 0.000 0.448 27 A N -1.708 121.006 122.820 -0.178 0.000 2.218 27 A HA 0.423 4.713 4.320 -0.051 0.000 0.209 27 A C 1.702 179.162 177.584 -0.207 0.000 1.168 27 A CA 1.095 52.970 52.037 -0.271 0.000 0.804 27 A CB -0.798 17.797 19.000 -0.674 0.000 0.834 27 A HN 1.833 nan 8.150 nan 0.000 0.482 28 G N -0.957 107.764 108.800 -0.132 0.000 2.198 28 G HA2 -0.153 3.777 3.960 -0.051 0.000 0.257 28 G HA3 -0.153 3.777 3.960 -0.051 0.000 0.257 28 G C -0.059 174.793 174.900 -0.079 0.000 1.042 28 G CA 0.249 45.302 45.100 -0.078 0.000 0.791 28 G HN 0.815 nan 8.290 nan 0.000 0.502 29 V N 0.408 120.265 119.914 -0.095 0.000 2.370 29 V HA 0.357 4.447 4.120 -0.051 0.000 0.283 29 V C 0.608 176.728 176.094 0.044 0.000 1.023 29 V CA -0.834 61.433 62.300 -0.055 0.000 0.857 29 V CB 1.407 33.155 31.823 -0.124 0.000 0.985 29 V HN 0.453 nan 8.190 nan 0.000 0.443 30 N N 3.792 122.507 118.700 0.026 0.000 2.513 30 N HA 0.642 5.352 4.740 -0.051 0.000 0.274 30 N C -1.058 174.481 175.510 0.048 0.000 1.189 30 N CA -0.314 52.729 53.050 -0.012 0.000 0.975 30 N CB 0.914 39.370 38.487 -0.051 0.000 1.157 30 N HN 0.744 nan 8.380 nan 0.000 0.465 31 Y N -2.181 118.072 120.300 -0.078 0.000 2.725 31 Y HA 0.473 4.991 4.550 -0.053 0.000 0.333 31 Y C -1.268 174.581 175.900 -0.084 0.000 1.242 31 Y CA -1.299 56.725 58.100 -0.126 0.000 1.059 31 Y CB 0.989 39.381 38.460 -0.113 0.000 1.306 31 Y HN 0.358 nan 8.280 nan 0.000 0.454 32 E N 1.271 121.486 120.200 0.024 0.000 2.171 32 E HA 0.247 4.567 4.350 -0.051 0.000 0.271 32 E C -1.490 175.254 176.600 0.239 0.000 0.916 32 E CA -0.800 55.634 56.400 0.058 0.000 0.774 32 E CB 1.166 30.921 29.700 0.091 0.000 1.128 32 E HN 0.661 nan 8.360 nan 0.000 0.403 33 D N 3.142 123.690 120.400 0.247 0.000 2.264 33 D HA 0.115 4.725 4.640 -0.051 0.000 0.250 33 D C -0.656 175.834 176.300 0.316 0.000 1.113 33 D CA 0.113 54.346 54.000 0.389 0.000 0.871 33 D CB 1.414 42.443 40.800 0.380 0.000 1.167 33 D HN 0.426 nan 8.370 nan 0.000 0.447 34 E N 2.426 122.817 120.200 0.318 0.000 2.279 34 E HA 0.224 4.543 4.350 -0.051 0.000 0.252 34 E C -1.075 175.459 176.600 -0.111 0.000 0.894 34 E CA -0.803 55.675 56.400 0.130 0.000 0.785 34 E CB 0.846 30.637 29.700 0.152 0.000 1.237 34 E HN 0.149 nan 8.360 nan 0.000 0.418 35 R N 5.002 125.348 120.500 -0.256 0.000 2.265 35 R HA 0.374 4.684 4.340 -0.051 0.000 0.319 35 R C -0.537 175.638 176.300 -0.208 0.000 1.006 35 R CA -0.705 55.060 56.100 -0.558 0.000 0.880 35 R CB 0.712 30.752 30.300 -0.433 0.000 1.077 35 R HN 0.557 nan 8.270 nan 0.000 0.454 36 I N 4.201 124.663 120.570 -0.179 0.000 2.315 36 I HA 0.112 4.251 4.170 -0.051 0.000 0.291 36 I C 0.687 176.818 176.117 0.024 0.000 1.006 36 I CA -0.163 61.131 61.300 -0.010 0.000 1.265 36 I CB 1.017 39.054 38.000 0.062 0.000 1.387 36 I HN 0.673 nan 8.210 nan 0.000 0.475 37 S N 5.386 121.125 115.700 0.065 0.000 2.632 37 S HA 0.232 4.671 4.470 -0.051 0.000 0.267 37 S C 1.008 175.700 174.600 0.152 0.000 1.276 37 S CA -0.490 57.773 58.200 0.105 0.000 0.998 37 S CB 1.017 64.280 63.200 0.106 0.000 0.953 37 S HN 0.573 nan 8.310 nan 0.000 0.547 38 F N 2.149 122.104 119.950 0.008 0.000 2.134 38 F HA -0.164 4.333 4.527 -0.051 0.000 0.299 38 F C 2.666 178.500 175.800 0.057 0.000 1.097 38 F CA 1.899 59.899 58.000 -0.000 0.000 1.264 38 F CB -0.324 38.664 39.000 -0.019 0.000 1.001 38 F HN 0.680 nan 8.300 nan 0.000 0.479 39 Q N -0.274 119.694 119.800 0.280 0.000 2.135 39 Q HA -0.213 4.096 4.340 -0.051 0.000 0.204 39 Q C 0.907 176.946 176.000 0.066 0.000 0.981 39 Q CA 1.766 57.660 55.803 0.152 0.000 0.856 39 Q CB -0.808 28.016 28.738 0.144 0.000 0.902 39 Q HN 0.455 nan 8.270 nan 0.000 0.425 40 D N -0.722 119.729 120.400 0.086 0.000 2.349 40 D HA -0.005 4.605 4.640 -0.051 0.000 0.214 40 D C 1.221 177.578 176.300 0.096 0.000 1.063 40 D CA -0.172 53.870 54.000 0.069 0.000 0.847 40 D CB -0.333 40.516 40.800 0.083 0.000 0.933 40 D HN 0.370 nan 8.370 nan 0.000 0.513 41 W N 2.031 123.250 121.300 -0.135 0.000 2.363 41 W HA -0.097 4.532 4.660 -0.051 0.000 0.296 41 W C -1.337 175.083 176.519 -0.163 0.000 1.212 41 W CA 0.719 57.963 57.345 -0.168 0.000 1.260 41 W CB -0.681 28.623 29.460 -0.260 0.000 1.131 41 W HN 0.019 nan 8.180 nan 0.000 0.530 42 P HA -0.237 nan 4.420 nan 0.000 0.215 42 P C 1.292 178.389 177.300 -0.338 0.000 1.153 42 P CA 2.944 65.816 63.100 -0.380 0.000 0.853 42 P CB -0.390 31.172 31.700 -0.231 0.000 0.788 43 K N -1.409 118.864 120.400 -0.213 0.000 2.379 43 K HA 0.079 4.368 4.320 -0.051 0.000 0.194 43 K C 1.493 177.990 176.600 -0.172 0.000 1.031 43 K CA 0.606 56.789 56.287 -0.173 0.000 1.037 43 K CB -0.198 32.248 32.500 -0.091 0.000 0.824 43 K HN 0.019 nan 8.250 nan 0.000 0.516 44 I N 2.259 122.726 120.570 -0.172 0.000 2.852 44 I HA -0.054 4.086 4.170 -0.051 0.000 0.264 44 I C 2.330 178.266 176.117 -0.303 0.000 1.179 44 I CA 0.767 62.008 61.300 -0.098 0.000 1.480 44 I CB -0.762 37.311 38.000 0.122 0.000 1.111 44 I HN 0.270 nan 8.210 nan 0.000 0.441 45 K N 1.940 121.846 120.400 -0.825 0.000 2.034 45 K HA -0.190 4.100 4.320 -0.051 0.000 0.214 45 K C -0.689 175.607 176.600 -0.507 0.000 1.051 45 K CA 2.157 57.769 56.287 -1.126 0.000 0.931 45 K CB -0.878 30.673 32.500 -1.581 0.000 0.715 45 K HN 0.156 nan 8.250 nan 0.000 0.446 46 P HA -0.102 nan 4.420 nan 0.000 0.225 46 P C 0.845 178.027 177.300 -0.196 0.000 1.148 46 P CA 1.513 64.467 63.100 -0.244 0.000 0.779 46 P CB -0.118 31.463 31.700 -0.198 0.000 0.780 47 T N -4.192 110.257 114.554 -0.176 0.000 3.085 47 T HA 0.043 4.363 4.350 -0.051 0.000 0.263 47 T C 0.829 175.381 174.700 -0.247 0.000 1.127 47 T CA 0.378 62.400 62.100 -0.130 0.000 1.103 47 T CB -0.460 68.400 68.868 -0.013 0.000 0.921 47 T HN -0.167 nan 8.240 nan 0.000 0.510 48 I N 3.764 124.169 120.570 -0.275 0.000 2.336 48 I HA 0.396 4.536 4.170 -0.051 0.000 0.292 48 I C -2.375 173.474 176.117 -0.447 0.000 0.991 48 I CA -3.741 57.293 61.300 -0.442 0.000 1.227 48 I CB 1.038 39.001 38.000 -0.062 0.000 1.366 48 I HN 0.019 nan 8.210 nan 0.000 0.466 49 P HA 0.111 nan 4.420 nan 0.000 0.262 49 P C 0.862 178.044 177.300 -0.196 0.000 1.199 49 P CA 0.573 63.434 63.100 -0.398 0.000 0.763 49 P CB 0.617 32.040 31.700 -0.461 0.000 0.790 50 G N 3.264 111.988 108.800 -0.127 0.000 2.199 50 G HA2 -0.207 3.723 3.960 -0.051 0.000 0.254 50 G HA3 -0.207 3.723 3.960 -0.051 0.000 0.254 50 G C 0.826 175.712 174.900 -0.022 0.000 0.982 50 G CA 0.348 45.415 45.100 -0.056 0.000 0.632 50 G HN 1.041 nan 8.290 nan 0.000 0.529 51 G N -0.783 107.995 108.800 -0.035 0.000 2.198 51 G HA2 -0.207 3.723 3.960 -0.051 0.000 0.260 51 G HA3 -0.207 3.723 3.960 -0.051 0.000 0.260 51 G C 0.177 175.217 174.900 0.233 0.000 1.025 51 G CA 1.406 46.523 45.100 0.029 0.000 0.769 51 G HN 1.216 nan 8.290 nan 0.000 0.507 52 R N -1.274 119.361 120.500 0.226 0.000 2.698 52 R HA 0.673 4.983 4.340 -0.051 0.000 0.275 52 R C -0.291 176.120 176.300 0.185 0.000 1.001 52 R CA -0.956 55.285 56.100 0.236 0.000 0.896 52 R CB 1.577 31.956 30.300 0.132 0.000 1.218 52 R HN 0.138 nan 8.270 nan 0.000 0.462 53 L N 2.453 123.743 121.223 0.113 0.000 2.332 53 L HA 0.599 4.909 4.340 -0.051 0.000 0.269 53 L C -1.970 174.973 176.870 0.122 0.000 1.016 53 L CA -2.180 52.735 54.840 0.126 0.000 0.809 53 L CB 1.636 43.744 42.059 0.082 0.000 1.280 53 L HN 0.335 nan 8.230 nan 0.000 0.447 54 P HA 0.372 nan 4.420 nan 0.000 0.276 54 P C -1.410 175.985 177.300 0.158 0.000 1.252 54 P CA -0.373 62.812 63.100 0.141 0.000 0.802 54 P CB 1.307 33.066 31.700 0.098 0.000 1.035 55 A N 0.677 123.625 122.820 0.213 0.000 2.498 55 A HA 0.649 4.939 4.320 -0.051 0.000 0.298 55 A C -1.394 176.344 177.584 0.256 0.000 1.075 55 A CA -0.641 51.561 52.037 0.274 0.000 0.714 55 A CB 1.526 20.764 19.000 0.397 0.000 1.299 55 A HN 0.283 nan 8.150 nan 0.000 0.407 56 V N 1.840 121.886 119.914 0.221 0.000 2.483 56 V HA 0.445 4.534 4.120 -0.051 0.000 0.297 56 V C -0.140 175.933 176.094 -0.034 0.000 1.027 56 V CA -0.592 61.759 62.300 0.084 0.000 0.855 56 V CB 1.731 33.572 31.823 0.029 0.000 0.995 56 V HN 0.864 nan 8.190 nan 0.000 0.424 57 K N 5.489 125.754 120.400 -0.225 0.000 2.265 57 K HA 0.587 4.877 4.320 -0.051 0.000 0.267 57 K C -1.344 175.059 176.600 -0.328 0.000 0.994 57 K CA -0.631 55.289 56.287 -0.613 0.000 0.860 57 K CB 1.016 32.990 32.500 -0.876 0.000 1.099 57 K HN 0.455 nan 8.250 nan 0.000 0.448 58 I N 3.939 124.345 120.570 -0.274 0.000 2.382 58 I HA 0.200 4.340 4.170 -0.051 0.000 0.286 58 I C -0.319 175.736 176.117 -0.104 0.000 1.002 58 I CA -0.560 60.661 61.300 -0.131 0.000 1.135 58 I CB 1.373 39.333 38.000 -0.067 0.000 1.288 58 I HN 0.532 nan 8.210 nan 0.000 0.448 59 T N 5.523 120.055 114.554 -0.036 0.000 2.772 59 T HA 0.338 4.658 4.350 -0.051 0.000 0.288 59 T C -0.020 174.681 174.700 0.001 0.000 0.994 59 T CA -0.660 61.430 62.100 -0.016 0.000 0.951 59 T CB 1.272 70.140 68.868 -0.000 0.000 0.933 59 T HN 0.578 nan 8.240 nan 0.000 0.447 60 D N 1.653 122.038 120.400 -0.026 0.000 2.433 60 D HA 0.064 4.673 4.640 -0.051 0.000 0.255 60 D C 1.249 177.474 176.300 -0.125 0.000 1.226 60 D CA -0.862 53.097 54.000 -0.068 0.000 1.015 60 D CB 0.250 40.999 40.800 -0.085 0.000 1.091 60 D HN 0.566 nan 8.370 nan 0.000 0.527 61 N N -0.941 117.644 118.700 -0.192 0.000 2.247 61 N HA -0.296 4.413 4.740 -0.051 0.000 0.189 61 N C 0.927 176.325 175.510 -0.186 0.000 1.009 61 N CA 1.190 54.117 53.050 -0.204 0.000 0.872 61 N CB -0.574 37.751 38.487 -0.270 0.000 0.980 61 N HN 0.517 nan 8.380 nan 0.000 0.436 62 H N -1.538 117.432 119.070 -0.166 0.000 2.539 62 H HA 0.271 4.798 4.556 -0.048 0.000 0.269 62 H C 1.179 176.273 175.328 -0.391 0.000 0.980 62 H CA -0.111 55.766 56.048 -0.284 0.000 1.152 62 H CB 0.706 30.221 29.762 -0.413 0.000 1.407 62 H HN 0.487 nan 8.280 nan 0.000 0.564 63 G N 0.753 109.441 108.800 -0.187 0.000 2.157 63 G HA2 -0.270 3.660 3.960 -0.051 0.000 0.239 63 G HA3 -0.270 3.660 3.960 -0.051 0.000 0.239 63 G C -0.317 174.523 174.900 -0.100 0.000 0.982 63 G CA -0.275 44.747 45.100 -0.129 0.000 0.650 63 G HN 0.547 nan 8.290 nan 0.000 0.527 64 H N -0.577 118.526 119.070 0.055 0.000 2.582 64 H HA 0.524 5.048 4.556 -0.053 0.000 0.345 64 H C 0.139 175.467 175.328 0.001 0.000 1.104 64 H CA -0.467 55.607 56.048 0.043 0.000 1.390 64 H CB 1.739 31.539 29.762 0.063 0.000 1.461 64 H HN 0.138 nan 8.280 nan 0.000 0.551 65 V N 3.430 123.424 119.914 0.132 0.000 2.513 65 V HA 0.274 4.364 4.120 -0.051 0.000 0.299 65 V C -0.059 176.026 176.094 -0.015 0.000 1.035 65 V CA -0.802 61.484 62.300 -0.024 0.000 0.889 65 V CB 1.593 33.376 31.823 -0.066 0.000 0.988 65 V HN 0.713 nan 8.190 nan 0.000 0.440 66 K N 2.868 123.207 120.400 -0.103 0.000 2.324 66 K HA 0.494 4.784 4.320 -0.051 0.000 0.253 66 K C -1.619 174.914 176.600 -0.111 0.000 0.932 66 K CA -0.482 55.792 56.287 -0.022 0.000 0.799 66 K CB 2.281 34.775 32.500 -0.010 0.000 1.154 66 K HN 0.589 nan 8.250 nan 0.000 0.425 67 W N 2.965 124.272 121.300 0.011 0.000 2.570 67 W HA 0.496 5.126 4.660 -0.049 0.000 0.337 67 W C -0.208 176.301 176.519 -0.017 0.000 1.067 67 W CA -0.639 56.713 57.345 0.012 0.000 1.229 67 W CB 1.375 30.848 29.460 0.021 0.000 1.355 67 W HN 0.180 nan 8.180 nan 0.000 0.555 68 M N 3.823 123.580 119.600 0.262 0.000 2.327 68 M HA 0.518 4.968 4.480 -0.051 0.000 0.298 68 M C -0.618 175.778 176.300 0.160 0.000 1.065 68 M CA -1.055 54.320 55.300 0.124 0.000 0.916 68 M CB 1.743 34.353 32.600 0.015 0.000 1.630 68 M HN 0.252 nan 8.290 nan 0.000 0.442 69 V N -0.476 119.504 119.914 0.109 0.000 3.155 69 V HA 0.888 4.978 4.120 -0.051 0.000 0.313 69 V C -0.765 175.369 176.094 0.068 0.000 1.162 69 V CA -0.791 61.570 62.300 0.101 0.000 1.048 69 V CB 1.890 33.764 31.823 0.084 0.000 1.092 69 V HN 0.940 nan 8.190 nan 0.000 0.447 70 E N 0.859 121.101 120.200 0.070 0.000 6.890 70 E HA -0.133 4.186 4.350 -0.051 0.000 0.195 70 E C 0.764 177.399 176.600 0.059 0.000 1.108 70 E CA 0.826 57.263 56.400 0.061 0.000 1.547 70 E CB -1.219 28.513 29.700 0.053 0.000 0.935 70 E HN 1.777 nan 8.360 nan 0.000 0.290 71 S N 3.769 119.504 115.700 0.058 0.000 2.365 71 S HA -0.217 4.223 4.470 -0.051 0.000 0.225 71 S C 1.800 176.424 174.600 0.040 0.000 1.039 71 S CA 1.461 59.687 58.200 0.043 0.000 1.033 71 S CB -0.210 63.011 63.200 0.035 0.000 0.887 71 S HN 0.554 nan 8.310 nan 0.000 0.447 72 L N 0.806 122.061 121.223 0.053 0.000 2.558 72 L HA 0.253 4.562 4.340 -0.051 0.000 0.225 72 L C 2.805 179.710 176.870 0.059 0.000 1.128 72 L CA 0.528 55.397 54.840 0.048 0.000 0.868 72 L CB -0.497 41.594 42.059 0.054 0.000 1.006 72 L HN 0.501 nan 8.230 nan 0.000 0.454 73 A N 0.328 123.186 122.820 0.063 0.000 1.970 73 A HA -0.085 4.204 4.320 -0.051 0.000 0.216 73 A C 2.110 179.747 177.584 0.090 0.000 1.170 73 A CA 0.922 53.004 52.037 0.074 0.000 0.645 73 A CB -0.271 18.763 19.000 0.056 0.000 0.816 73 A HN 0.307 nan 8.150 nan 0.000 0.447 74 I N -0.144 120.468 120.570 0.069 0.000 2.202 74 I HA -0.255 3.884 4.170 -0.051 0.000 0.242 74 I C 2.955 179.139 176.117 0.112 0.000 1.091 74 I CA 1.116 62.465 61.300 0.082 0.000 1.368 74 I CB -0.314 37.712 38.000 0.044 0.000 1.058 74 I HN 0.331 nan 8.210 nan 0.000 0.410 75 A N 0.603 123.458 122.820 0.058 0.000 1.933 75 A HA -0.182 4.108 4.320 -0.051 0.000 0.218 75 A C 2.394 180.014 177.584 0.060 0.000 1.175 75 A CA 1.389 53.446 52.037 0.034 0.000 0.628 75 A CB -0.538 18.461 19.000 -0.002 0.000 0.814 75 A HN 0.306 nan 8.150 nan 0.000 0.444 76 R N -2.371 118.180 120.500 0.085 0.000 2.148 76 R HA -0.096 4.213 4.340 -0.051 0.000 0.227 76 R C 2.058 178.420 176.300 0.103 0.000 1.103 76 R CA 1.450 57.604 56.100 0.090 0.000 0.983 76 R CB -0.362 30.004 30.300 0.111 0.000 0.874 76 R HN 0.770 nan 8.270 nan 0.000 0.451 77 Y N 0.943 121.251 120.300 0.014 0.000 2.184 77 Y HA -0.158 4.380 4.550 -0.020 0.000 0.290 77 Y C 2.162 178.059 175.900 -0.004 0.000 1.129 77 Y CA 1.577 59.678 58.100 0.003 0.000 1.144 77 Y CB -0.055 38.409 38.460 0.006 0.000 0.995 77 Y HN -0.113 nan 8.280 nan 0.000 0.513 78 M N 0.044 119.676 119.600 0.053 0.000 2.117 78 M HA -0.189 4.261 4.480 -0.051 0.000 0.262 78 M C 2.497 178.783 176.300 -0.024 0.000 1.065 78 M CA 1.689 56.982 55.300 -0.013 0.000 1.114 78 M CB -0.582 32.058 32.600 0.066 0.000 1.361 78 M HN 0.458 nan 8.290 nan 0.000 0.408 79 A N 0.632 123.440 122.820 -0.020 0.000 1.877 79 A HA -0.214 4.076 4.320 -0.051 0.000 0.216 79 A C 2.109 179.645 177.584 -0.081 0.000 1.186 79 A CA 2.136 54.162 52.037 -0.018 0.000 0.620 79 A CB -0.628 18.373 19.000 0.001 0.000 0.822 79 A HN 0.362 nan 8.150 nan 0.000 0.443 80 K N 0.368 120.696 120.400 -0.119 0.000 2.074 80 K HA -0.164 4.125 4.320 -0.051 0.000 0.209 80 K C 1.840 178.241 176.600 -0.332 0.000 1.048 80 K CA 1.890 58.073 56.287 -0.173 0.000 0.926 80 K CB -0.119 32.292 32.500 -0.149 0.000 0.713 80 K HN 0.396 nan 8.250 nan 0.000 0.444 81 K N -0.391 119.739 120.400 -0.450 0.000 2.211 81 K HA -0.101 4.189 4.320 -0.051 0.000 0.203 81 K C 0.806 176.903 176.600 -0.838 0.000 1.050 81 K CA 1.051 56.963 56.287 -0.624 0.000 0.945 81 K CB -0.087 31.990 32.500 -0.704 0.000 0.732 81 K HN 0.455 nan 8.250 nan 0.000 0.451 82 H N 0.449 119.263 119.070 -0.427 0.000 2.503 82 H HA 0.113 4.679 4.556 0.016 0.000 0.296 82 H C -0.471 174.654 175.328 -0.338 0.000 1.097 82 H CA -0.232 55.578 56.048 -0.398 0.000 1.055 82 H CB -0.034 29.625 29.762 -0.172 0.000 1.580 82 H HN 0.249 nan 8.280 nan 0.000 0.546 83 H N -0.147 118.921 119.070 -0.004 0.000 2.770 83 H HA -0.162 4.331 4.556 -0.105 0.000 0.309 83 H C 0.648 175.987 175.328 0.019 0.000 1.206 83 H CA 0.719 56.766 56.048 -0.001 0.000 1.147 83 H CB -1.947 27.816 29.762 0.001 0.000 1.422 83 H HN 0.519 nan 8.280 nan 0.000 0.420 84 M N -0.083 119.553 119.600 0.059 0.000 2.596 84 M HA 0.165 4.615 4.480 -0.051 0.000 0.364 84 M C 0.863 177.194 176.300 0.052 0.000 1.158 84 M CA 0.052 55.385 55.300 0.055 0.000 0.940 84 M CB 0.512 33.130 32.600 0.029 0.000 1.388 84 M HN 0.009 nan 8.290 nan 0.000 0.522 85 M N 0.360 120.002 119.600 0.070 0.000 2.496 85 M HA 0.386 4.836 4.480 -0.051 0.000 0.330 85 M C 0.516 176.918 176.300 0.171 0.000 1.133 85 M CA 0.070 55.444 55.300 0.123 0.000 0.964 85 M CB 0.156 32.845 32.600 0.148 0.000 1.401 85 M HN 0.340 nan 8.290 nan 0.000 0.520 86 G N -0.259 108.611 108.800 0.118 0.000 2.662 86 G HA2 -0.020 3.910 3.960 -0.051 0.000 0.686 86 G HA3 -0.020 3.910 3.960 -0.051 0.000 0.686 86 G C 0.264 175.222 174.900 0.096 0.000 1.271 86 G CA -0.506 44.661 45.100 0.111 0.000 0.816 86 G HN 0.396 nan 8.290 nan 0.000 0.608 87 G N -0.966 107.880 108.800 0.076 0.000 3.159 87 G HA2 0.637 4.566 3.960 -0.051 0.000 0.232 87 G HA3 0.637 4.566 3.960 -0.051 0.000 0.232 87 G C 0.679 175.608 174.900 0.047 0.000 1.116 87 G CA 1.696 46.829 45.100 0.055 0.000 0.767 87 G HN 1.939 nan 8.290 nan 0.000 0.547 88 T N -3.991 110.603 114.554 0.067 0.000 2.841 88 T HA 0.458 4.778 4.350 -0.051 0.000 0.296 88 T C 0.443 175.209 174.700 0.110 0.000 1.166 88 T CA -0.507 61.632 62.100 0.065 0.000 1.007 88 T CB 2.531 71.436 68.868 0.061 0.000 1.253 88 T HN -0.084 nan 8.240 nan 0.000 0.511 89 E N 0.207 120.468 120.200 0.102 0.000 2.077 89 E HA -0.137 4.182 4.350 -0.051 0.000 0.193 89 E C 1.694 178.435 176.600 0.234 0.000 0.989 89 E CA 1.414 57.913 56.400 0.165 0.000 0.800 89 E CB -0.040 29.725 29.700 0.108 0.000 0.746 89 E HN 0.733 nan 8.360 nan 0.000 0.452 90 E N 0.792 121.090 120.200 0.164 0.000 2.085 90 E HA -0.206 4.114 4.350 -0.051 0.000 0.194 90 E C 1.836 178.549 176.600 0.189 0.000 0.994 90 E CA 1.198 57.703 56.400 0.175 0.000 0.801 90 E CB -0.059 29.709 29.700 0.112 0.000 0.743 90 E HN 0.278 nan 8.360 nan 0.000 0.453 91 E N -0.661 119.626 120.200 0.144 0.000 2.106 91 E HA -0.203 4.116 4.350 -0.051 0.000 0.192 91 E C 1.888 178.561 176.600 0.121 0.000 0.984 91 E CA 0.911 57.375 56.400 0.107 0.000 0.806 91 E CB -0.203 29.550 29.700 0.088 0.000 0.750 91 E HN 0.329 nan 8.360 nan 0.000 0.458 92 Y N 0.509 120.841 120.300 0.053 0.000 2.181 92 Y HA -0.334 4.190 4.550 -0.044 0.000 0.288 92 Y C 2.103 178.031 175.900 0.045 0.000 1.146 92 Y CA 1.899 60.024 58.100 0.042 0.000 1.164 92 Y CB -0.683 37.810 38.460 0.054 0.000 0.982 92 Y HN 0.134 nan 8.280 nan 0.000 0.515 93 Y N 0.982 121.212 120.300 -0.117 0.000 2.165 93 Y HA -0.288 4.230 4.550 -0.052 0.000 0.286 93 Y C 2.179 177.985 175.900 -0.157 0.000 1.155 93 Y CA 2.142 60.125 58.100 -0.194 0.000 1.164 93 Y CB -0.590 37.839 38.460 -0.052 0.000 0.978 93 Y HN 0.149 nan 8.280 nan 0.000 0.513 94 N N 0.024 118.466 118.700 -0.430 0.000 2.216 94 N HA -0.150 4.560 4.740 -0.051 0.000 0.183 94 N C 1.928 177.232 175.510 -0.343 0.000 1.017 94 N CA 1.449 54.230 53.050 -0.448 0.000 0.861 94 N CB -0.341 38.057 38.487 -0.149 0.000 0.986 94 N HN 0.320 nan 8.380 nan 0.000 0.428 95 V N 2.163 121.935 119.914 -0.236 0.000 2.261 95 V HA -0.179 3.911 4.120 -0.051 0.000 0.246 95 V C 2.294 178.237 176.094 -0.253 0.000 1.047 95 V CA 1.539 63.731 62.300 -0.180 0.000 1.015 95 V CB -0.326 31.441 31.823 -0.093 0.000 0.642 95 V HN 0.230 nan 8.190 nan 0.000 0.446 96 E N -0.011 119.972 120.200 -0.363 0.000 2.110 96 E HA -0.241 4.078 4.350 -0.051 0.000 0.193 96 E C 2.204 178.627 176.600 -0.295 0.000 0.988 96 E CA 1.267 57.471 56.400 -0.326 0.000 0.804 96 E CB -0.287 29.169 29.700 -0.407 0.000 0.745 96 E HN 0.591 nan 8.360 nan 0.000 0.458 97 K N 0.574 120.712 120.400 -0.438 0.000 2.032 97 K HA -0.186 4.104 4.320 -0.051 0.000 0.209 97 K C 2.190 178.651 176.600 -0.233 0.000 1.048 97 K CA 1.114 57.171 56.287 -0.384 0.000 0.927 97 K CB -0.136 31.994 32.500 -0.618 0.000 0.712 97 K HN 0.019 nan 8.250 nan 0.000 0.441 98 L N 1.271 122.358 121.223 -0.226 0.000 2.131 98 L HA 0.001 4.311 4.340 -0.051 0.000 0.206 98 L C 1.971 178.759 176.870 -0.136 0.000 1.087 98 L CA 1.198 55.939 54.840 -0.166 0.000 0.767 98 L CB -0.166 41.795 42.059 -0.163 0.000 0.917 98 L HN 0.230 nan 8.230 nan 0.000 0.441 99 I N -0.628 119.863 120.570 -0.132 0.000 2.208 99 I HA -0.259 3.881 4.170 -0.051 0.000 0.245 99 I C 2.392 178.464 176.117 -0.075 0.000 1.097 99 I CA 1.481 62.724 61.300 -0.095 0.000 1.363 99 I CB -0.978 36.974 38.000 -0.080 0.000 1.051 99 I HN 0.403 nan 8.210 nan 0.000 0.413 100 G N -0.359 108.389 108.800 -0.086 0.000 2.432 100 G HA2 -0.225 3.705 3.960 -0.051 0.000 0.219 100 G HA3 -0.225 3.705 3.960 -0.051 0.000 0.219 100 G C 1.578 176.445 174.900 -0.056 0.000 1.135 100 G CA 0.377 45.440 45.100 -0.061 0.000 0.767 100 G HN 0.403 nan 8.290 nan 0.000 0.550 101 Q N 0.005 119.760 119.800 -0.074 0.000 2.083 101 Q HA 0.140 4.449 4.340 -0.051 0.000 0.198 101 Q C 3.021 178.979 176.000 -0.070 0.000 0.969 101 Q CA 1.077 56.838 55.803 -0.070 0.000 0.838 101 Q CB -0.201 28.487 28.738 -0.083 0.000 0.900 101 Q HN 0.447 nan 8.270 nan 0.000 0.436 102 A N 1.168 123.938 122.820 -0.084 0.000 1.902 102 A HA -0.204 4.085 4.320 -0.051 0.000 0.217 102 A C 1.917 179.466 177.584 -0.059 0.000 1.181 102 A CA 1.282 53.264 52.037 -0.091 0.000 0.623 102 A CB -0.317 18.622 19.000 -0.103 0.000 0.818 102 A HN 0.204 nan 8.150 nan 0.000 0.443 103 E N 0.177 120.367 120.200 -0.017 0.000 2.150 103 E HA -0.163 4.157 4.350 -0.051 0.000 0.193 103 E C 1.327 177.996 176.600 0.116 0.000 0.985 103 E CA 1.204 57.645 56.400 0.068 0.000 0.814 103 E CB -0.307 29.446 29.700 0.089 0.000 0.752 103 E HN 0.550 nan 8.360 nan 0.000 0.466 104 D N 0.573 120.992 120.400 0.031 0.000 2.144 104 D HA -0.130 4.479 4.640 -0.051 0.000 0.200 104 D C 1.994 178.306 176.300 0.020 0.000 0.978 104 D CA 0.411 54.428 54.000 0.029 0.000 0.833 104 D CB -0.169 40.625 40.800 -0.010 0.000 0.961 104 D HN 0.100 nan 8.370 nan 0.000 0.470 105 L N 1.179 122.382 121.223 -0.033 0.000 2.056 105 L HA -0.112 4.198 4.340 -0.051 0.000 0.207 105 L C 2.048 178.858 176.870 -0.100 0.000 1.078 105 L CA 1.721 56.520 54.840 -0.067 0.000 0.749 105 L CB -0.657 41.340 42.059 -0.102 0.000 0.901 105 L HN -0.170 nan 8.230 nan 0.000 0.433 106 E N -0.994 119.111 120.200 -0.158 0.000 2.130 106 E HA -0.269 4.051 4.350 -0.051 0.000 0.196 106 E C 2.189 178.371 176.600 -0.698 0.000 0.998 106 E CA 1.648 57.812 56.400 -0.392 0.000 0.806 106 E CB -0.248 29.209 29.700 -0.405 0.000 0.738 106 E HN 0.632 nan 8.360 nan 0.000 0.459 107 H N -0.197 118.678 119.070 -0.326 0.000 2.421 107 H HA -0.081 4.444 4.556 -0.051 0.000 0.298 107 H C 1.742 177.027 175.328 -0.072 0.000 1.087 107 H CA 1.466 57.433 56.048 -0.136 0.000 1.330 107 H CB 0.286 30.051 29.762 0.006 0.000 1.388 107 H HN 0.253 nan 8.280 nan 0.000 0.526 108 E N 0.480 120.673 120.200 -0.012 0.000 2.072 108 E HA -0.155 4.165 4.350 -0.051 0.000 0.190 108 E C 2.113 178.691 176.600 -0.036 0.000 0.982 108 E CA 0.515 56.908 56.400 -0.013 0.000 0.803 108 E CB -0.580 29.107 29.700 -0.022 0.000 0.755 108 E HN 0.570 nan 8.360 nan 0.000 0.453 109 Y N 0.740 120.922 120.300 -0.197 0.000 2.181 109 Y HA -0.256 4.263 4.550 -0.050 0.000 0.288 109 Y C 2.066 177.909 175.900 -0.096 0.000 1.146 109 Y CA 1.615 59.603 58.100 -0.187 0.000 1.164 109 Y CB -0.674 37.648 38.460 -0.231 0.000 0.982 109 Y HN 0.050 nan 8.280 nan 0.000 0.515 110 Y N 0.668 120.830 120.300 -0.231 0.000 2.315 110 Y HA -0.249 4.270 4.550 -0.052 0.000 0.288 110 Y C 2.227 177.973 175.900 -0.257 0.000 1.154 110 Y CA 0.913 58.818 58.100 -0.324 0.000 1.229 110 Y CB -0.215 38.108 38.460 -0.228 0.000 0.980 110 Y HN 0.123 nan 8.280 nan 0.000 0.540 111 K N -0.218 120.169 120.400 -0.022 0.000 2.360 111 K HA -0.133 4.156 4.320 -0.051 0.000 0.201 111 K C 1.915 178.464 176.600 -0.085 0.000 1.046 111 K CA 1.627 57.894 56.287 -0.035 0.000 0.945 111 K CB -0.282 32.207 32.500 -0.017 0.000 0.750 111 K HN 0.355 nan 8.250 nan 0.000 0.464 112 T N -1.657 112.800 114.554 -0.163 0.000 3.086 112 T HA 0.175 4.495 4.350 -0.051 0.000 0.250 112 T C 0.675 175.256 174.700 -0.198 0.000 1.074 112 T CA -0.261 61.734 62.100 -0.174 0.000 0.988 112 T CB 0.052 68.792 68.868 -0.213 0.000 0.988 112 T HN -0.081 nan 8.240 nan 0.000 0.530 113 L N 1.166 122.255 121.223 -0.225 0.000 2.421 113 L HA 0.457 4.767 4.340 -0.051 0.000 0.263 113 L C 0.681 177.491 176.870 -0.099 0.000 1.122 113 L CA -0.914 53.809 54.840 -0.196 0.000 0.804 113 L CB 0.400 42.323 42.059 -0.226 0.000 1.150 113 L HN 0.252 nan 8.230 nan 0.000 0.457 114 M N 1.730 121.290 119.600 -0.067 0.000 2.405 114 M HA -0.236 4.214 4.480 -0.051 0.000 0.181 114 M C -1.023 175.257 176.300 -0.033 0.000 0.878 114 M CA 1.026 56.306 55.300 -0.032 0.000 0.537 114 M CB -1.242 31.357 32.600 -0.002 0.000 1.090 114 M HN 0.392 nan 8.290 nan 0.000 0.874 115 K N -0.553 119.823 120.400 -0.040 0.000 2.482 115 K HA 0.719 5.009 4.320 -0.051 0.000 0.257 115 K C -2.556 174.027 176.600 -0.029 0.000 0.969 115 K CA -2.084 54.184 56.287 -0.032 0.000 0.842 115 K CB 0.849 33.327 32.500 -0.037 0.000 1.359 115 K HN -0.162 nan 8.250 nan 0.000 0.441 116 P HA 0.112 nan 4.420 nan 0.000 0.269 116 P C -0.316 176.972 177.300 -0.019 0.000 1.215 116 P CA -0.124 62.964 63.100 -0.020 0.000 0.780 116 P CB 0.418 32.109 31.700 -0.015 0.000 0.898 117 E N 0.445 120.634 120.200 -0.017 0.000 2.379 117 E HA -0.060 4.259 4.350 -0.051 0.000 0.209 117 E C 0.924 177.518 176.600 -0.009 0.000 1.284 117 E CA 0.355 56.747 56.400 -0.014 0.000 1.333 117 E CB -0.497 29.196 29.700 -0.012 0.000 1.307 117 E HN 0.569 nan 8.360 nan 0.000 0.441 118 E N -0.509 119.685 120.200 -0.010 0.000 2.717 118 E HA -0.051 4.269 4.350 -0.051 0.000 0.204 118 E C 1.298 177.893 176.600 -0.008 0.000 0.911 118 E CA 0.109 56.505 56.400 -0.006 0.000 1.370 118 E CB -0.048 29.649 29.700 -0.005 0.000 1.315 118 E HN 0.052 nan 8.360 nan 0.000 0.643 119 E N 2.000 122.194 120.200 -0.011 0.000 2.106 119 E HA -0.138 4.182 4.350 -0.051 0.000 0.192 119 E C 1.953 178.541 176.600 -0.019 0.000 0.984 119 E CA 1.502 57.894 56.400 -0.013 0.000 0.806 119 E CB -0.058 29.634 29.700 -0.013 0.000 0.750 119 E HN 0.249 nan 8.360 nan 0.000 0.458 120 K N -0.063 120.322 120.400 -0.024 0.000 2.009 120 K HA -0.225 4.065 4.320 -0.051 0.000 0.210 120 K C 2.049 178.634 176.600 -0.025 0.000 1.049 120 K CA 1.667 57.934 56.287 -0.033 0.000 0.929 120 K CB -0.057 32.422 32.500 -0.035 0.000 0.714 120 K HN 0.080 nan 8.250 nan 0.000 0.440 121 Q N 0.818 120.609 119.800 -0.014 0.000 2.112 121 Q HA -0.206 4.104 4.340 -0.051 0.000 0.206 121 Q C 1.984 177.981 176.000 -0.004 0.000 0.987 121 Q CA 1.820 57.620 55.803 -0.005 0.000 0.858 121 Q CB -0.206 28.532 28.738 0.000 0.000 0.905 121 Q HN 0.440 nan 8.270 nan 0.000 0.420 122 K N 0.354 120.750 120.400 -0.006 0.000 2.025 122 K HA -0.034 4.256 4.320 -0.051 0.000 0.207 122 K C 2.240 178.836 176.600 -0.007 0.000 1.049 122 K CA 1.005 57.290 56.287 -0.003 0.000 0.933 122 K CB -0.124 32.374 32.500 -0.003 0.000 0.714 122 K HN 0.123 nan 8.250 nan 0.000 0.438 123 I N 1.112 121.673 120.570 -0.016 0.000 2.252 123 I HA -0.250 3.890 4.170 -0.051 0.000 0.245 123 I C 2.204 178.305 176.117 -0.027 0.000 1.102 123 I CA 1.103 62.390 61.300 -0.022 0.000 1.385 123 I CB -0.289 37.692 38.000 -0.032 0.000 1.064 123 I HN 0.108 nan 8.210 nan 0.000 0.414 124 I N 0.981 121.533 120.570 -0.029 0.000 2.118 124 I HA -0.371 3.769 4.170 -0.051 0.000 0.241 124 I C 2.640 178.744 176.117 -0.021 0.000 1.070 124 I CA 1.730 63.011 61.300 -0.031 0.000 1.327 124 I CB -0.521 37.467 38.000 -0.021 0.000 1.034 124 I HN 0.225 nan 8.210 nan 0.000 0.405 125 K N 0.840 121.239 120.400 -0.002 0.000 2.209 125 K HA -0.257 4.033 4.320 -0.051 0.000 0.204 125 K C 2.025 178.632 176.600 0.013 0.000 1.048 125 K CA 1.617 57.913 56.287 0.014 0.000 0.940 125 K CB 0.041 32.553 32.500 0.021 0.000 0.729 125 K HN 0.160 nan 8.250 nan 0.000 0.451 126 E N 1.544 121.745 120.200 0.003 0.000 2.046 126 E HA -0.170 4.150 4.350 -0.051 0.000 0.190 126 E C 1.872 178.471 176.600 -0.002 0.000 0.982 126 E CA 1.774 58.178 56.400 0.005 0.000 0.800 126 E CB -0.349 29.353 29.700 0.002 0.000 0.756 126 E HN 0.530 nan 8.360 nan 0.000 0.449 127 I N -1.366 119.191 120.570 -0.021 0.000 2.315 127 I HA -0.160 3.980 4.170 -0.051 0.000 0.248 127 I C 2.032 178.115 176.117 -0.057 0.000 1.117 127 I CA 1.174 62.453 61.300 -0.036 0.000 1.404 127 I CB -0.451 37.518 38.000 -0.052 0.000 1.071 127 I HN 0.036 nan 8.210 nan 0.000 0.419 128 L N 1.184 122.360 121.223 -0.078 0.000 2.275 128 L HA -0.041 4.268 4.340 -0.051 0.000 0.215 128 L C 1.682 178.597 176.870 0.075 0.000 1.119 128 L CA 0.921 55.683 54.840 -0.130 0.000 0.790 128 L CB -0.763 41.194 42.059 -0.171 0.000 0.919 128 L HN 0.392 nan 8.230 nan 0.000 0.443 129 N N -0.250 118.495 118.700 0.074 0.000 2.230 129 N HA 0.083 4.792 4.740 -0.051 0.000 0.202 129 N C 0.919 176.475 175.510 0.075 0.000 1.119 129 N CA 0.495 53.607 53.050 0.104 0.000 0.851 129 N CB 1.054 39.589 38.487 0.080 0.000 0.990 129 N HN 0.306 nan 8.380 nan 0.000 0.497 130 G N 0.609 109.440 108.800 0.050 0.000 3.345 130 G HA2 0.085 4.015 3.960 -0.051 0.000 0.202 130 G HA3 0.085 4.015 3.960 -0.051 0.000 0.202 130 G C 1.007 175.929 174.900 0.036 0.000 1.740 130 G CA 0.031 45.153 45.100 0.036 0.000 0.806 130 G HN -0.092 nan 8.290 nan 0.000 0.718 131 K N -0.018 120.391 120.400 0.015 0.000 2.288 131 K HA 0.056 4.346 4.320 -0.051 0.000 0.201 131 K C 2.588 179.188 176.600 0.000 0.000 1.048 131 K CA 0.357 56.650 56.287 0.010 0.000 0.956 131 K CB -0.142 32.359 32.500 0.003 0.000 0.746 131 K HN 0.165 nan 8.250 nan 0.000 0.461 132 V N 2.279 122.179 119.914 -0.023 0.000 2.233 132 V HA -0.213 3.877 4.120 -0.051 0.000 0.247 132 V C -0.902 175.202 176.094 0.017 0.000 1.050 132 V CA 2.012 64.273 62.300 -0.065 0.000 1.010 132 V CB -1.334 30.368 31.823 -0.202 0.000 0.637 132 V HN 0.223 nan 8.190 nan 0.000 0.444 133 P HA -0.085 nan 4.420 nan 0.000 0.218 133 P C 1.921 179.318 177.300 0.161 0.000 1.149 133 P CA 1.251 64.509 63.100 0.264 0.000 0.817 133 P CB -0.133 31.777 31.700 0.349 0.000 0.785 134 V N 0.260 120.233 119.914 0.098 0.000 2.287 134 V HA -0.231 3.859 4.120 -0.051 0.000 0.248 134 V C 2.709 178.825 176.094 0.036 0.000 1.053 134 V CA 1.737 64.076 62.300 0.065 0.000 1.027 134 V CB -1.222 30.627 31.823 0.043 0.000 0.646 134 V HN 0.039 nan 8.190 nan 0.000 0.447 135 L N -1.086 120.140 121.223 0.005 0.000 2.156 135 L HA -0.097 4.212 4.340 -0.051 0.000 0.208 135 L C 2.323 179.152 176.870 -0.068 0.000 1.095 135 L CA 1.046 55.867 54.840 -0.032 0.000 0.770 135 L CB -0.371 41.659 42.059 -0.047 0.000 0.914 135 L HN 0.306 nan 8.230 nan 0.000 0.439 136 L N -0.493 120.671 121.223 -0.098 0.000 2.093 136 L HA -0.228 4.081 4.340 -0.051 0.000 0.208 136 L C 1.931 178.735 176.870 -0.110 0.000 1.085 136 L CA 1.244 55.928 54.840 -0.259 0.000 0.755 136 L CB -0.387 41.294 42.059 -0.630 0.000 0.904 136 L HN 0.232 nan 8.230 nan 0.000 0.435 137 D N 0.006 120.451 120.400 0.074 0.000 2.144 137 D HA -0.135 4.474 4.640 -0.051 0.000 0.200 137 D C 2.235 178.571 176.300 0.059 0.000 0.978 137 D CA 0.922 55.010 54.000 0.146 0.000 0.833 137 D CB 0.111 41.007 40.800 0.159 0.000 0.961 137 D HN 0.191 nan 8.370 nan 0.000 0.470 138 I N 0.177 120.758 120.570 0.019 0.000 2.226 138 I HA -0.217 3.923 4.170 -0.051 0.000 0.245 138 I C 2.013 178.114 176.117 -0.027 0.000 1.100 138 I CA 0.773 62.071 61.300 -0.002 0.000 1.374 138 I CB -0.055 37.938 38.000 -0.011 0.000 1.057 138 I HN 0.084 nan 8.210 nan 0.000 0.413 139 I N -0.524 120.012 120.570 -0.056 0.000 2.252 139 I HA -0.350 3.790 4.170 -0.051 0.000 0.245 139 I C 2.768 178.842 176.117 -0.071 0.000 1.102 139 I CA 0.947 62.193 61.300 -0.091 0.000 1.385 139 I CB -0.397 37.520 38.000 -0.138 0.000 1.064 139 I HN 0.399 nan 8.210 nan 0.000 0.414 140 C N 1.131 120.412 119.300 -0.031 0.000 2.401 140 C HA -0.192 4.237 4.460 -0.051 0.000 0.276 140 C C 2.855 177.858 174.990 0.022 0.000 1.233 140 C CA 1.331 60.365 59.018 0.027 0.000 1.753 140 C CB -0.948 26.872 27.740 0.133 0.000 2.029 140 C HN 0.455 nan 8.230 nan 0.000 0.478 141 E N 0.215 120.426 120.200 0.019 0.000 2.106 141 E HA -0.102 4.217 4.350 -0.051 0.000 0.192 141 E C 2.415 179.014 176.600 -0.002 0.000 0.984 141 E CA 1.178 57.587 56.400 0.015 0.000 0.806 141 E CB -0.566 29.145 29.700 0.019 0.000 0.750 141 E HN 0.629 nan 8.360 nan 0.000 0.458 142 S N 1.295 116.981 115.700 -0.022 0.000 2.359 142 S HA -0.124 4.316 4.470 -0.051 0.000 0.224 142 S C 2.165 176.741 174.600 -0.040 0.000 1.035 142 S CA 0.905 59.080 58.200 -0.041 0.000 1.018 142 S CB -0.280 62.874 63.200 -0.076 0.000 0.876 142 S HN 0.188 nan 8.310 nan 0.000 0.448 143 L N 1.133 122.327 121.223 -0.048 0.000 2.046 143 L HA -0.132 4.178 4.340 -0.051 0.000 0.208 143 L C 2.365 179.236 176.870 0.002 0.000 1.077 143 L CA 1.220 56.039 54.840 -0.036 0.000 0.747 143 L CB -0.501 41.530 42.059 -0.048 0.000 0.896 143 L HN 0.255 nan 8.230 nan 0.000 0.432 144 K N 0.147 120.553 120.400 0.010 0.000 2.211 144 K HA -0.160 4.129 4.320 -0.051 0.000 0.204 144 K C 1.980 178.589 176.600 0.015 0.000 1.047 144 K CA 1.340 57.638 56.287 0.019 0.000 0.935 144 K CB -0.229 32.283 32.500 0.021 0.000 0.728 144 K HN 0.318 nan 8.250 nan 0.000 0.452 145 A N 0.998 123.823 122.820 0.009 0.000 2.169 145 A HA 0.013 4.303 4.320 -0.051 0.000 0.212 145 A C 1.078 178.670 177.584 0.013 0.000 1.153 145 A CA 0.018 52.062 52.037 0.013 0.000 0.756 145 A CB 0.026 19.034 19.000 0.013 0.000 0.813 145 A HN 0.181 nan 8.150 nan 0.000 0.471 146 S N 0.105 115.811 115.700 0.010 0.000 2.573 146 S HA 0.165 4.604 4.470 -0.051 0.000 0.277 146 S C 1.540 176.152 174.600 0.020 0.000 1.346 146 S CA 0.544 58.752 58.200 0.013 0.000 1.034 146 S CB 0.556 63.767 63.200 0.019 0.000 0.879 146 S HN 0.667 nan 8.310 nan 0.000 0.528 147 T N 1.389 115.956 114.554 0.021 0.000 3.129 147 T HA 0.388 4.707 4.350 -0.051 0.000 0.251 147 T C 0.773 175.486 174.700 0.021 0.000 1.117 147 T CA 0.232 62.345 62.100 0.021 0.000 1.034 147 T CB -0.157 68.725 68.868 0.023 0.000 0.968 147 T HN 0.676 nan 8.240 nan 0.000 0.526 148 G N 0.228 109.043 108.800 0.023 0.000 3.176 148 G HA2 0.486 4.416 3.960 -0.051 0.000 0.272 148 G HA3 0.486 4.416 3.960 -0.051 0.000 0.272 148 G C -0.022 174.896 174.900 0.030 0.000 1.349 148 G CA -0.900 44.214 45.100 0.024 0.000 0.953 148 G HN 0.050 nan 8.290 nan 0.000 0.559 149 K N -0.706 119.711 120.400 0.028 0.000 2.444 149 K HA 0.274 4.563 4.320 -0.051 0.000 0.193 149 K C 0.616 177.247 176.600 0.052 0.000 1.024 149 K CA 0.171 56.477 56.287 0.033 0.000 1.077 149 K CB 0.051 32.559 32.500 0.014 0.000 0.833 149 K HN 0.197 nan 8.250 nan 0.000 0.517 150 L N -1.287 119.974 121.223 0.063 0.000 2.558 150 L HA 0.321 4.631 4.340 -0.051 0.000 0.260 150 L C 1.609 178.579 176.870 0.166 0.000 1.130 150 L CA -0.372 54.541 54.840 0.121 0.000 1.049 150 L CB 0.336 42.428 42.059 0.056 0.000 1.758 150 L HN -0.119 nan 8.230 nan 0.000 0.555 151 A N -0.209 122.728 122.820 0.195 0.000 1.902 151 A HA 0.043 4.333 4.320 -0.051 0.000 0.217 151 A C 0.581 178.168 177.584 0.006 0.000 1.181 151 A CA 1.155 53.216 52.037 0.041 0.000 0.623 151 A CB -0.201 18.788 19.000 -0.018 0.000 0.818 151 A HN 0.265 nan 8.150 nan 0.000 0.443 152 V N -0.688 119.237 119.914 0.018 0.000 2.447 152 V HA 0.603 4.693 4.120 -0.051 0.000 0.292 152 V C 0.694 176.802 176.094 0.024 0.000 1.021 152 V CA -0.320 61.985 62.300 0.007 0.000 0.850 152 V CB 0.077 31.897 31.823 -0.005 0.000 1.005 152 V HN 1.268 nan 8.190 nan 0.000 0.426 153 G N 4.667 113.481 108.800 0.024 0.000 2.601 153 G HA2 -0.287 3.643 3.960 -0.051 0.000 0.261 153 G HA3 -0.287 3.643 3.960 -0.051 0.000 0.261 153 G C 0.124 175.040 174.900 0.027 0.000 1.289 153 G CA 0.736 45.851 45.100 0.025 0.000 0.920 153 G HN 0.816 nan 8.290 nan 0.000 0.571 154 D N 0.098 120.511 120.400 0.021 0.000 2.479 154 D HA 0.271 4.881 4.640 -0.051 0.000 0.218 154 D C 0.411 176.718 176.300 0.012 0.000 1.177 154 D CA 0.112 54.121 54.000 0.016 0.000 0.830 154 D CB 0.052 40.859 40.800 0.012 0.000 1.014 154 D HN 0.319 nan 8.370 nan 0.000 0.503 155 K N 0.114 120.524 120.400 0.017 0.000 2.328 155 K HA 0.399 4.688 4.320 -0.051 0.000 0.246 155 K C -0.432 176.180 176.600 0.021 0.000 0.955 155 K CA -1.019 55.277 56.287 0.016 0.000 0.817 155 K CB 1.978 34.491 32.500 0.021 0.000 1.208 155 K HN -0.220 nan 8.250 nan 0.000 0.432 156 V N 2.048 121.971 119.914 0.014 0.000 2.763 156 V HA 0.077 4.167 4.120 -0.051 0.000 0.306 156 V C 0.792 176.902 176.094 0.026 0.000 1.059 156 V CA 0.352 62.660 62.300 0.014 0.000 1.138 156 V CB 0.485 32.307 31.823 -0.001 0.000 0.940 156 V HN 1.036 nan 8.190 nan 0.000 0.489 157 T N 1.720 116.290 114.554 0.027 0.000 2.831 157 T HA 0.482 4.802 4.350 -0.051 0.000 0.287 157 T C 0.495 175.202 174.700 0.011 0.000 1.070 157 T CA -0.672 61.444 62.100 0.025 0.000 1.010 157 T CB 1.353 70.237 68.868 0.026 0.000 1.264 157 T HN 0.281 nan 8.240 nan 0.000 0.532 158 L N 1.169 122.396 121.223 0.006 0.000 2.131 158 L HA 0.199 4.509 4.340 -0.051 0.000 0.210 158 L C 2.685 179.544 176.870 -0.018 0.000 1.092 158 L CA 2.340 57.174 54.840 -0.009 0.000 0.759 158 L CB -1.412 40.645 42.059 -0.003 0.000 0.903 158 L HN 0.911 nan 8.230 nan 0.000 0.435 159 A N -0.670 122.136 122.820 -0.023 0.000 1.908 159 A HA -0.242 4.048 4.320 -0.051 0.000 0.218 159 A C 2.011 179.579 177.584 -0.027 0.000 1.181 159 A CA 1.974 53.983 52.037 -0.047 0.000 0.627 159 A CB -0.802 18.157 19.000 -0.069 0.000 0.818 159 A HN 0.558 nan 8.150 nan 0.000 0.445 160 D N 0.087 120.513 120.400 0.043 0.000 2.117 160 D HA -0.129 4.481 4.640 -0.051 0.000 0.197 160 D C 1.960 178.317 176.300 0.094 0.000 0.987 160 D CA 1.374 55.468 54.000 0.157 0.000 0.829 160 D CB -0.268 40.626 40.800 0.157 0.000 0.961 160 D HN 0.505 nan 8.370 nan 0.000 0.460 161 L N 0.415 121.649 121.223 0.018 0.000 2.131 161 L HA -0.063 4.247 4.340 -0.051 0.000 0.206 161 L C 2.602 179.443 176.870 -0.047 0.000 1.087 161 L CA 0.314 55.143 54.840 -0.018 0.000 0.767 161 L CB -0.336 41.696 42.059 -0.045 0.000 0.917 161 L HN -0.113 nan 8.230 nan 0.000 0.441 162 V N 0.198 120.080 119.914 -0.053 0.000 2.343 162 V HA -0.268 3.821 4.120 -0.051 0.000 0.247 162 V C 2.434 178.465 176.094 -0.105 0.000 1.051 162 V CA 1.457 63.711 62.300 -0.077 0.000 1.036 162 V CB -0.338 31.447 31.823 -0.064 0.000 0.654 162 V HN 0.289 nan 8.190 nan 0.000 0.451 163 L N 0.924 122.090 121.223 -0.095 0.000 2.017 163 L HA -0.146 4.164 4.340 -0.051 0.000 0.208 163 L C 2.303 179.109 176.870 -0.107 0.000 1.073 163 L CA 2.279 57.041 54.840 -0.130 0.000 0.745 163 L CB -0.698 41.243 42.059 -0.195 0.000 0.894 163 L HN 0.499 nan 8.230 nan 0.000 0.432 164 I N -2.676 117.871 120.570 -0.038 0.000 2.226 164 I HA -0.146 3.994 4.170 -0.051 0.000 0.245 164 I C 2.423 178.452 176.117 -0.146 0.000 1.100 164 I CA 1.392 62.660 61.300 -0.052 0.000 1.374 164 I CB -1.137 36.860 38.000 -0.005 0.000 1.057 164 I HN 0.162 nan 8.210 nan 0.000 0.413 165 A N 1.540 124.250 122.820 -0.182 0.000 1.908 165 A HA -0.122 4.168 4.320 -0.051 0.000 0.218 165 A C 2.440 179.706 177.584 -0.530 0.000 1.181 165 A CA 2.439 54.283 52.037 -0.322 0.000 0.627 165 A CB -1.181 17.666 19.000 -0.255 0.000 0.818 165 A HN 0.369 nan 8.150 nan 0.000 0.445 166 V N 0.433 120.128 119.914 -0.365 0.000 2.379 166 V HA -0.194 3.896 4.120 -0.051 0.000 0.245 166 V C 2.403 178.313 176.094 -0.307 0.000 1.044 166 V CA 1.515 63.602 62.300 -0.354 0.000 1.036 166 V CB -0.626 31.064 31.823 -0.222 0.000 0.664 166 V HN 0.505 nan 8.190 nan 0.000 0.453 167 I N 0.500 120.928 120.570 -0.236 0.000 2.264 167 I HA -0.224 3.916 4.170 -0.051 0.000 0.248 167 I C 2.237 178.249 176.117 -0.174 0.000 1.111 167 I CA 1.613 62.800 61.300 -0.188 0.000 1.382 167 I CB -1.347 36.560 38.000 -0.156 0.000 1.060 167 I HN 0.341 nan 8.210 nan 0.000 0.418 168 D N -0.187 120.083 120.400 -0.216 0.000 2.144 168 D HA -0.183 4.426 4.640 -0.051 0.000 0.199 168 D C 2.149 178.353 176.300 -0.160 0.000 0.984 168 D CA 1.152 55.045 54.000 -0.179 0.000 0.834 168 D CB -0.259 40.415 40.800 -0.209 0.000 0.955 168 D HN 0.362 nan 8.370 nan 0.000 0.465 169 H N -0.100 118.755 119.070 -0.359 0.000 2.353 169 H HA -0.016 4.510 4.556 -0.050 0.000 0.300 169 H C 2.375 177.482 175.328 -0.368 0.000 1.090 169 H CA 0.452 56.110 56.048 -0.651 0.000 1.327 169 H CB -0.579 28.369 29.762 -1.356 0.000 1.383 169 H HN 0.029 nan 8.280 nan 0.000 0.508 170 V N 0.997 120.830 119.914 -0.135 0.000 2.295 170 V HA -0.239 3.850 4.120 -0.051 0.000 0.246 170 V C 2.652 178.726 176.094 -0.033 0.000 1.049 170 V CA 2.362 64.604 62.300 -0.097 0.000 1.024 170 V CB -0.937 30.809 31.823 -0.130 0.000 0.648 170 V HN 0.636 nan 8.190 nan 0.000 0.447 171 T N -2.670 111.879 114.554 -0.007 0.000 3.007 171 T HA -0.190 4.129 4.350 -0.051 0.000 0.270 171 T C 1.427 176.156 174.700 0.049 0.000 1.107 171 T CA 1.412 63.539 62.100 0.044 0.000 1.118 171 T CB -0.421 68.470 68.868 0.039 0.000 0.889 171 T HN 0.417 nan 8.240 nan 0.000 0.506 172 D N 1.397 121.824 120.400 0.046 0.000 2.178 172 D HA 0.061 4.671 4.640 -0.051 0.000 0.202 172 D C 2.049 178.403 176.300 0.091 0.000 0.974 172 D CA 0.668 54.716 54.000 0.080 0.000 0.841 172 D CB -0.166 40.711 40.800 0.128 0.000 0.953 172 D HN 0.425 nan 8.370 nan 0.000 0.478 173 L N -0.313 120.962 121.223 0.087 0.000 2.095 173 L HA -0.007 4.303 4.340 -0.051 0.000 0.204 173 L C 0.536 177.434 176.870 0.047 0.000 1.080 173 L CA 0.709 55.585 54.840 0.060 0.000 0.759 173 L CB 0.037 42.107 42.059 0.019 0.000 0.914 173 L HN -0.084 nan 8.230 nan 0.000 0.439 174 D N -0.438 119.999 120.400 0.062 0.000 2.365 174 D HA 0.061 4.671 4.640 -0.051 0.000 0.235 174 D C 0.521 176.905 176.300 0.141 0.000 1.368 174 D CA -0.452 53.615 54.000 0.112 0.000 1.001 174 D CB 1.046 41.946 40.800 0.166 0.000 1.364 174 D HN 0.124 nan 8.370 nan 0.000 0.577 175 K N 2.080 122.544 120.400 0.107 0.000 2.362 175 K HA -0.038 4.252 4.320 -0.051 0.000 0.200 175 K C 0.402 177.076 176.600 0.123 0.000 1.046 175 K CA 0.910 57.259 56.287 0.103 0.000 0.952 175 K CB 0.297 32.840 32.500 0.072 0.000 0.753 175 K HN 0.108 nan 8.250 nan 0.000 0.466 176 E N 0.179 120.459 120.200 0.134 0.000 2.479 176 E HA 0.001 4.321 4.350 -0.051 0.000 0.193 176 E C 1.012 177.695 176.600 0.138 0.000 1.049 176 E CA -0.077 56.391 56.400 0.114 0.000 0.870 176 E CB -0.216 29.529 29.700 0.074 0.000 0.944 176 E HN 0.306 nan 8.360 nan 0.000 0.492 177 F N 0.839 120.835 119.950 0.077 0.000 2.154 177 F HA -0.185 4.311 4.527 -0.051 0.000 0.301 177 F C 1.481 177.377 175.800 0.160 0.000 1.087 177 F CA 1.267 59.326 58.000 0.099 0.000 1.274 177 F CB 0.223 39.269 39.000 0.075 0.000 1.009 177 F HN -0.013 nan 8.300 nan 0.000 0.485 178 L N -0.560 120.803 121.223 0.234 0.000 2.667 178 L HA 0.153 4.462 4.340 -0.051 0.000 0.232 178 L C 0.435 177.479 176.870 0.290 0.000 1.138 178 L CA 0.088 55.105 54.840 0.295 0.000 0.921 178 L CB -0.461 41.748 42.059 0.250 0.000 1.180 178 L HN -0.228 nan 8.230 nan 0.000 0.487 179 T N 0.656 115.294 114.554 0.141 0.000 2.853 179 T HA 0.341 4.660 4.350 -0.051 0.000 0.298 179 T C 1.293 175.998 174.700 0.008 0.000 0.978 179 T CA 0.505 62.651 62.100 0.077 0.000 1.152 179 T CB 0.745 69.634 68.868 0.035 0.000 0.914 179 T HN 0.498 nan 8.240 nan 0.000 0.539 180 G N 2.784 111.562 108.800 -0.038 0.000 2.225 180 G HA2 -0.248 3.681 3.960 -0.051 0.000 0.267 180 G HA3 -0.248 3.681 3.960 -0.051 0.000 0.267 180 G C 0.081 174.934 174.900 -0.078 0.000 1.024 180 G CA 0.382 45.437 45.100 -0.075 0.000 0.784 180 G HN 0.658 nan 8.290 nan 0.000 0.507 181 K N -1.901 118.481 120.400 -0.030 0.000 2.439 181 K HA 0.482 4.771 4.320 -0.051 0.000 0.260 181 K C 0.151 176.757 176.600 0.011 0.000 1.032 181 K CA -1.309 54.860 56.287 -0.197 0.000 0.882 181 K CB 1.406 33.634 32.500 -0.454 0.000 1.420 181 K HN 0.258 nan 8.250 nan 0.000 0.455 182 Y N -0.313 120.036 120.300 0.082 0.000 2.980 182 Y HA -0.204 4.316 4.550 -0.050 0.000 0.199 182 Y C -1.547 174.456 175.900 0.171 0.000 1.319 182 Y CA -0.304 57.844 58.100 0.081 0.000 0.877 182 Y CB -1.655 36.819 38.460 0.025 0.000 1.259 182 Y HN 0.523 nan 8.280 nan 0.000 0.437 183 P HA -0.199 nan 4.420 nan 0.000 0.216 183 P C 1.060 178.486 177.300 0.209 0.000 1.150 183 P CA 1.921 65.155 63.100 0.224 0.000 0.837 183 P CB 0.372 32.124 31.700 0.086 0.000 0.786 184 E N -0.035 120.259 120.200 0.157 0.000 2.110 184 E HA -0.116 4.203 4.350 -0.051 0.000 0.193 184 E C 2.221 178.892 176.600 0.120 0.000 0.988 184 E CA 0.893 57.365 56.400 0.120 0.000 0.804 184 E CB -0.966 28.787 29.700 0.088 0.000 0.745 184 E HN 0.322 nan 8.360 nan 0.000 0.458 185 I N 0.472 121.101 120.570 0.097 0.000 2.202 185 I HA -0.265 3.875 4.170 -0.051 0.000 0.242 185 I C 2.209 178.338 176.117 0.020 0.000 1.091 185 I CA 1.151 62.452 61.300 0.001 0.000 1.368 185 I CB -0.460 37.471 38.000 -0.115 0.000 1.058 185 I HN 0.255 nan 8.210 nan 0.000 0.410 186 H N 0.788 119.916 119.070 0.098 0.000 2.319 186 H HA -0.196 4.330 4.556 -0.050 0.000 0.299 186 H C 2.167 177.533 175.328 0.063 0.000 1.092 186 H CA 1.621 57.713 56.048 0.074 0.000 1.302 186 H CB -0.145 29.654 29.762 0.061 0.000 1.373 186 H HN 0.116 nan 8.280 nan 0.000 0.497 187 K N 0.583 121.103 120.400 0.199 0.000 2.097 187 K HA -0.136 4.154 4.320 -0.051 0.000 0.205 187 K C 2.191 178.847 176.600 0.095 0.000 1.050 187 K CA 1.155 57.514 56.287 0.120 0.000 0.938 187 K CB -0.621 31.939 32.500 0.101 0.000 0.718 187 K HN 0.410 nan 8.250 nan 0.000 0.442 188 H N 0.119 119.206 119.070 0.029 0.000 2.352 188 H HA -0.123 4.402 4.556 -0.052 0.000 0.299 188 H C 2.099 177.427 175.328 -0.000 0.000 1.097 188 H CA 1.969 58.019 56.048 0.004 0.000 1.311 188 H CB 0.169 29.921 29.762 -0.017 0.000 1.377 188 H HN 0.174 nan 8.280 nan 0.000 0.504 189 R N 0.583 121.074 120.500 -0.014 0.000 2.081 189 R HA -0.130 4.180 4.340 -0.051 0.000 0.235 189 R C 2.516 178.766 176.300 -0.082 0.000 1.131 189 R CA 1.678 57.739 56.100 -0.066 0.000 0.960 189 R CB -0.133 30.182 30.300 0.026 0.000 0.856 189 R HN 0.465 nan 8.270 nan 0.000 0.436 190 E N 0.050 120.233 120.200 -0.027 0.000 2.051 190 E HA -0.193 4.126 4.350 -0.051 0.000 0.192 190 E C 1.451 178.017 176.600 -0.056 0.000 0.991 190 E CA 1.352 57.738 56.400 -0.022 0.000 0.799 190 E CB 0.015 29.720 29.700 0.010 0.000 0.748 190 E HN 0.378 nan 8.360 nan 0.000 0.449 191 N N 1.002 119.655 118.700 -0.077 0.000 2.104 191 N HA -0.185 4.525 4.740 -0.051 0.000 0.190 191 N C 1.874 177.305 175.510 -0.132 0.000 1.024 191 N CA 0.728 53.725 53.050 -0.089 0.000 0.853 191 N CB -0.534 37.909 38.487 -0.072 0.000 1.008 191 N HN 0.170 nan 8.380 nan 0.000 0.424 192 L N 1.238 122.317 121.223 -0.239 0.000 2.017 192 L HA 0.001 4.310 4.340 -0.051 0.000 0.208 192 L C 1.937 178.741 176.870 -0.110 0.000 1.073 192 L CA 1.321 56.031 54.840 -0.217 0.000 0.745 192 L CB -0.630 41.234 42.059 -0.324 0.000 0.894 192 L HN 0.116 nan 8.230 nan 0.000 0.432 193 L N -0.739 120.430 121.223 -0.090 0.000 2.191 193 L HA -0.140 4.170 4.340 -0.051 0.000 0.212 193 L C 2.562 179.412 176.870 -0.034 0.000 1.103 193 L CA 0.999 55.812 54.840 -0.044 0.000 0.769 193 L CB -1.025 41.016 42.059 -0.030 0.000 0.908 193 L HN 0.387 nan 8.230 nan 0.000 0.438 194 A N -0.699 122.098 122.820 -0.039 0.000 1.970 194 A HA -0.097 4.192 4.320 -0.051 0.000 0.216 194 A C 2.475 180.043 177.584 -0.027 0.000 1.170 194 A CA 1.495 53.516 52.037 -0.028 0.000 0.645 194 A CB -0.288 18.696 19.000 -0.027 0.000 0.816 194 A HN 0.328 nan 8.150 nan 0.000 0.447 195 S N -0.837 114.841 115.700 -0.037 0.000 2.436 195 S HA 0.040 4.479 4.470 -0.051 0.000 0.228 195 S C 1.064 175.651 174.600 -0.023 0.000 1.014 195 S CA 0.941 59.124 58.200 -0.029 0.000 0.950 195 S CB -0.028 63.151 63.200 -0.035 0.000 0.784 195 S HN 0.411 nan 8.310 nan 0.000 0.504 196 S N 1.221 116.906 115.700 -0.025 0.000 2.399 196 S HA 0.398 4.837 4.470 -0.051 0.000 0.215 196 S C -2.251 172.344 174.600 -0.008 0.000 1.456 196 S CA -1.803 56.387 58.200 -0.018 0.000 1.199 196 S CB 0.671 63.858 63.200 -0.023 0.000 1.063 196 S HN -0.056 nan 8.310 nan 0.000 0.476 197 P HA -0.170 nan 4.420 nan 0.000 0.216 197 P C 1.312 178.620 177.300 0.013 0.000 1.154 197 P CA 1.326 64.427 63.100 0.002 0.000 0.865 197 P CB 0.148 31.848 31.700 0.000 0.000 0.789 198 R N -1.186 119.320 120.500 0.010 0.000 2.096 198 R HA -0.151 4.159 4.340 -0.051 0.000 0.240 198 R C 2.247 178.580 176.300 0.054 0.000 1.139 198 R CA 1.260 57.374 56.100 0.022 0.000 0.952 198 R CB -1.375 28.924 30.300 -0.001 0.000 0.854 198 R HN 0.161 nan 8.270 nan 0.000 0.436 199 L N 0.516 121.762 121.223 0.038 0.000 2.141 199 L HA -0.040 4.269 4.340 -0.051 0.000 0.209 199 L C 2.194 179.126 176.870 0.103 0.000 1.094 199 L CA 1.737 56.624 54.840 0.079 0.000 0.763 199 L CB -0.495 41.578 42.059 0.023 0.000 0.908 199 L HN 0.167 nan 8.230 nan 0.000 0.437 200 A N -0.848 122.001 122.820 0.048 0.000 1.898 200 A HA -0.187 4.102 4.320 -0.051 0.000 0.216 200 A C 2.359 179.964 177.584 0.035 0.000 1.181 200 A CA 1.591 53.646 52.037 0.030 0.000 0.620 200 A CB -0.552 18.454 19.000 0.009 0.000 0.819 200 A HN 0.310 nan 8.150 nan 0.000 0.442 201 K N -0.771 119.658 120.400 0.048 0.000 2.057 201 K HA -0.171 4.118 4.320 -0.051 0.000 0.207 201 K C 1.825 178.461 176.600 0.060 0.000 1.049 201 K CA 1.960 58.272 56.287 0.042 0.000 0.931 201 K CB -0.759 31.765 32.500 0.041 0.000 0.714 201 K HN 0.605 nan 8.250 nan 0.000 0.440 202 Y N 1.113 121.406 120.300 -0.012 0.000 2.097 202 Y HA -0.210 4.312 4.550 -0.046 0.000 0.282 202 Y C 2.065 177.960 175.900 -0.010 0.000 1.152 202 Y CA 1.877 59.974 58.100 -0.007 0.000 1.136 202 Y CB -0.245 38.216 38.460 0.001 0.000 0.975 202 Y HN -0.023 nan 8.280 nan 0.000 0.498 203 L N -0.931 120.244 121.223 -0.081 0.000 2.044 203 L HA -0.194 4.116 4.340 -0.051 0.000 0.205 203 L C 2.853 179.640 176.870 -0.137 0.000 1.075 203 L CA 1.422 56.167 54.840 -0.158 0.000 0.747 203 L CB -0.956 41.097 42.059 -0.010 0.000 0.903 203 L HN 0.251 nan 8.230 nan 0.000 0.435 204 S N 0.131 115.788 115.700 -0.070 0.000 2.359 204 S HA -0.268 4.172 4.470 -0.051 0.000 0.222 204 S C 1.672 176.225 174.600 -0.078 0.000 1.038 204 S CA 2.098 60.265 58.200 -0.055 0.000 1.051 204 S CB -0.292 62.892 63.200 -0.028 0.000 0.944 204 S HN 0.391 nan 8.310 nan 0.000 0.433 205 D N 0.335 120.682 120.400 -0.087 0.000 2.221 205 D HA -0.075 4.534 4.640 -0.051 0.000 0.204 205 D C 2.109 178.326 176.300 -0.139 0.000 0.982 205 D CA 0.747 54.691 54.000 -0.094 0.000 0.857 205 D CB -0.278 40.476 40.800 -0.076 0.000 0.934 205 D HN 0.387 nan 8.370 nan 0.000 0.475 206 R N -0.097 120.262 120.500 -0.234 0.000 2.193 206 R HA 0.161 4.471 4.340 -0.051 0.000 0.213 206 R C 0.798 177.012 176.300 -0.142 0.000 1.055 206 R CA 0.311 56.261 56.100 -0.251 0.000 0.995 206 R CB 0.173 30.196 30.300 -0.462 0.000 0.893 206 R HN 0.082 nan 8.270 nan 0.000 0.459 207 A N 0.000 122.751 122.820 -0.115 0.000 2.254 207 A HA 0.000 4.290 4.320 -0.051 0.000 0.244 207 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 207 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486