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 2gbw_1_F 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 0.000 176.100 176.000 0.167 0.000 1.003 5 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 5 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 6 I N 4.293 124.994 120.570 0.218 0.000 2.291 6 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 6 I C -2.105 174.163 176.117 0.251 0.000 1.050 6 I CA -2.004 59.420 61.300 0.205 0.000 1.245 6 I CB 1.007 39.081 38.000 0.123 0.000 1.405 6 I HN 0.279 nan 8.210 nan 0.000 0.478 7 P HA 0.051 nan 4.420 nan 0.000 0.271 7 P C -0.230 177.029 177.300 -0.069 0.000 1.218 7 P CA -0.298 62.754 63.100 -0.080 0.000 0.780 7 P CB 0.496 32.149 31.700 -0.078 0.000 0.901 8 V N 0.148 119.984 119.914 -0.129 0.000 3.185 8 V HA 0.368 4.488 4.120 -0.000 0.000 0.305 8 V C 0.613 176.701 176.094 -0.011 0.000 1.090 8 V CA -0.411 61.867 62.300 -0.037 0.000 1.107 8 V CB -0.218 31.588 31.823 -0.028 0.000 1.061 8 V HN 0.711 nan 8.190 nan 0.000 0.480 9 T N -0.155 114.412 114.554 0.022 0.000 2.856 9 T HA 0.287 4.637 4.350 -0.000 0.000 0.306 9 T C -1.572 173.159 174.700 0.052 0.000 1.062 9 T CA -0.716 61.401 62.100 0.028 0.000 1.083 9 T CB 0.640 69.531 68.868 0.037 0.000 0.984 9 T HN 0.643 nan 8.240 nan 0.000 0.542 10 P HA -0.064 nan 4.420 nan 0.000 0.218 10 P C 1.028 178.409 177.300 0.134 0.000 1.148 10 P CA 0.929 64.065 63.100 0.060 0.000 0.822 10 P CB 0.039 31.750 31.700 0.019 0.000 0.784 11 D N -1.185 119.275 120.400 0.099 0.000 2.117 11 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 11 D C 2.004 178.408 176.300 0.174 0.000 0.982 11 D CA 0.921 54.992 54.000 0.118 0.000 0.828 11 D CB -0.736 40.102 40.800 0.064 0.000 0.967 11 D HN -0.038 nan 8.370 nan 0.000 0.464 12 V N 1.042 121.040 119.914 0.141 0.000 2.407 12 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 12 V C 2.398 178.555 176.094 0.105 0.000 1.055 12 V CA 1.495 63.882 62.300 0.145 0.000 1.049 12 V CB -0.594 31.294 31.823 0.108 0.000 0.662 12 V HN 0.387 nan 8.190 nan 0.000 0.455 13 H N -0.855 118.224 119.070 0.015 0.000 2.321 13 H HA -0.252 4.304 4.556 -0.000 0.000 0.300 13 H C 2.332 177.654 175.328 -0.010 0.000 1.087 13 H CA 2.517 58.542 56.048 -0.038 0.000 1.319 13 H CB -0.228 29.517 29.762 -0.028 0.000 1.379 13 H HN 0.509 nan 8.280 nan 0.000 0.501 14 Y N 2.059 122.422 120.300 0.104 0.000 2.114 14 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 14 Y C 2.209 178.113 175.900 0.006 0.000 1.165 14 Y CA 2.220 60.357 58.100 0.061 0.000 1.148 14 Y CB -0.388 38.119 38.460 0.079 0.000 0.972 14 Y HN 0.226 nan 8.280 nan 0.000 0.504 15 D N 0.213 120.711 120.400 0.163 0.000 2.149 15 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 15 D C 2.278 178.580 176.300 0.003 0.000 0.990 15 D CA 1.908 56.008 54.000 0.166 0.000 0.839 15 D CB -0.379 40.637 40.800 0.361 0.000 0.948 15 D HN 0.484 nan 8.370 nan 0.000 0.460 16 I N 1.109 121.504 120.570 -0.291 0.000 2.252 16 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 16 I C 2.362 178.140 176.117 -0.564 0.000 1.102 16 I CA 0.918 61.809 61.300 -0.682 0.000 1.385 16 I CB -0.145 37.356 38.000 -0.831 0.000 1.064 16 I HN -0.065 nan 8.210 nan 0.000 0.414 17 E N 1.059 120.970 120.200 -0.482 0.000 2.077 17 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 17 E C 2.372 178.811 176.600 -0.269 0.000 0.989 17 E CA 1.510 57.705 56.400 -0.341 0.000 0.800 17 E CB -0.190 29.304 29.700 -0.344 0.000 0.746 17 E HN 0.518 nan 8.360 nan 0.000 0.452 18 A N 0.990 123.587 122.820 -0.373 0.000 1.902 18 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 18 A C 1.974 179.503 177.584 -0.091 0.000 1.181 18 A CA 2.052 53.931 52.037 -0.262 0.000 0.623 18 A CB -0.831 18.000 19.000 -0.282 0.000 0.818 18 A HN 0.349 nan 8.150 nan 0.000 0.443 19 H N -2.094 116.900 119.070 -0.127 0.000 2.321 19 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 19 H C 1.771 177.097 175.328 -0.003 0.000 1.087 19 H CA 2.282 58.301 56.048 -0.047 0.000 1.319 19 H CB -0.266 29.464 29.762 -0.054 0.000 1.379 19 H HN 0.472 nan 8.280 nan 0.000 0.501 20 Y N 0.727 120.967 120.300 -0.100 0.000 2.293 20 Y HA -0.044 4.506 4.550 -0.000 0.000 0.291 20 Y C 2.619 178.386 175.900 -0.221 0.000 1.137 20 Y CA 1.012 59.019 58.100 -0.155 0.000 1.202 20 Y CB -0.357 38.051 38.460 -0.087 0.000 0.990 20 Y HN 0.234 nan 8.280 nan 0.000 0.537 21 R N -0.463 120.014 120.500 -0.039 0.000 2.075 21 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 21 R C 2.479 178.685 176.300 -0.157 0.000 1.126 21 R CA 1.169 57.208 56.100 -0.101 0.000 0.963 21 R CB -0.564 29.681 30.300 -0.091 0.000 0.858 21 R HN 0.254 nan 8.270 nan 0.000 0.435 22 A N 1.175 123.896 122.820 -0.165 0.000 1.933 22 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 22 A C 2.044 179.462 177.584 -0.276 0.000 1.175 22 A CA 1.485 53.413 52.037 -0.182 0.000 0.628 22 A CB -0.400 18.515 19.000 -0.143 0.000 0.814 22 A HN 0.422 nan 8.150 nan 0.000 0.444 23 E N -0.167 119.813 120.200 -0.367 0.000 2.051 23 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 23 E C 1.882 177.929 176.600 -0.921 0.000 0.991 23 E CA 1.547 57.609 56.400 -0.564 0.000 0.799 23 E CB -0.188 29.254 29.700 -0.429 0.000 0.748 23 E HN 0.277 nan 8.360 nan 0.000 0.449 24 V N 1.321 120.852 119.914 -0.640 0.000 2.282 24 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 24 V C 2.657 178.534 176.094 -0.361 0.000 1.057 24 V CA 2.384 64.349 62.300 -0.559 0.000 1.032 24 V CB -0.657 30.975 31.823 -0.318 0.000 0.645 24 V HN 0.336 nan 8.190 nan 0.000 0.447 25 R N -0.605 119.734 120.500 -0.268 0.000 2.120 25 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 25 R C 2.240 178.433 176.300 -0.177 0.000 1.123 25 R CA 1.809 57.808 56.100 -0.169 0.000 0.975 25 R CB -0.264 29.960 30.300 -0.127 0.000 0.866 25 R HN 0.449 nan 8.270 nan 0.000 0.446 26 M N -0.249 119.189 119.600 -0.269 0.000 2.086 26 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 26 M C 1.693 177.860 176.300 -0.222 0.000 1.067 26 M CA 1.514 56.675 55.300 -0.232 0.000 1.116 26 M CB -0.256 32.215 32.600 -0.214 0.000 1.348 26 M HN 0.093 nan 8.290 nan 0.000 0.407 27 F N 0.866 120.645 119.950 -0.284 0.000 2.095 27 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 27 F C 2.529 178.287 175.800 -0.070 0.000 1.104 27 F CA 1.322 59.204 58.000 -0.196 0.000 1.232 27 F CB -1.434 37.437 39.000 -0.215 0.000 0.987 27 F HN 0.240 nan 8.300 nan 0.000 0.475 28 Q N -0.790 119.099 119.800 0.148 0.000 2.291 28 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 28 Q C 1.663 177.674 176.000 0.018 0.000 0.970 28 Q CA 1.753 57.627 55.803 0.118 0.000 0.876 28 Q CB -0.366 28.420 28.738 0.081 0.000 0.935 28 Q HN 0.538 nan 8.270 nan 0.000 0.455 29 T N -4.743 109.777 114.554 -0.056 0.000 3.085 29 T HA 0.363 4.713 4.350 -0.000 0.000 0.264 29 T C 1.103 175.709 174.700 -0.157 0.000 1.019 29 T CA 0.234 62.286 62.100 -0.081 0.000 0.910 29 T CB 0.851 69.679 68.868 -0.067 0.000 1.059 29 T HN 0.324 nan 8.240 nan 0.000 0.542 30 G N 2.023 110.640 108.800 -0.305 0.000 2.176 30 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 30 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 30 G C 0.059 174.638 174.900 -0.534 0.000 1.024 30 G CA 0.076 44.836 45.100 -0.566 0.000 0.755 30 G HN 0.632 nan 8.290 nan 0.000 0.507 31 Q N -0.300 119.296 119.800 -0.340 0.000 3.122 31 Q HA 0.378 4.718 4.340 -0.000 0.000 0.360 31 Q C 0.890 177.006 176.000 0.193 0.000 1.300 31 Q CA -0.571 55.264 55.803 0.054 0.000 0.982 31 Q CB -0.041 28.718 28.738 0.036 0.000 1.534 31 Q HN 0.653 nan 8.270 nan 0.000 0.474 32 Y N -0.136 120.516 120.300 0.587 0.000 2.293 32 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 32 Y C 2.075 178.200 175.900 0.376 0.000 1.137 32 Y CA 0.857 59.272 58.100 0.525 0.000 1.202 32 Y CB 0.084 38.879 38.460 0.560 0.000 0.990 32 Y HN 0.265 nan 8.280 nan 0.000 0.537 33 R N 0.079 120.743 120.500 0.273 0.000 2.073 33 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 33 R C 2.172 178.508 176.300 0.061 0.000 1.120 33 R CA 1.394 57.473 56.100 -0.035 0.000 0.967 33 R CB -0.315 29.727 30.300 -0.430 0.000 0.862 33 R HN 0.431 nan 8.270 nan 0.000 0.436 34 E N 0.231 120.501 120.200 0.117 0.000 2.058 34 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 34 E C 1.735 178.425 176.600 0.150 0.000 0.997 34 E CA 1.509 57.976 56.400 0.111 0.000 0.801 34 E CB -0.209 29.554 29.700 0.105 0.000 0.746 34 E HN 0.369 nan 8.360 nan 0.000 0.450 35 W N 1.029 122.346 121.300 0.028 0.000 2.333 35 W HA -0.243 4.417 4.660 -0.000 0.000 0.316 35 W C 2.032 178.582 176.519 0.052 0.000 1.215 35 W CA 1.732 59.088 57.345 0.019 0.000 1.278 35 W CB -0.738 28.765 29.460 0.071 0.000 1.154 35 W HN 0.245 nan 8.180 nan 0.000 0.486 36 L N 0.971 122.116 121.223 -0.131 0.000 2.093 36 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 36 L C 2.689 179.509 176.870 -0.084 0.000 1.085 36 L CA 2.674 57.288 54.840 -0.376 0.000 0.755 36 L CB -1.286 40.605 42.059 -0.280 0.000 0.904 36 L HN 0.306 nan 8.230 nan 0.000 0.435 37 Q N -1.327 118.472 119.800 -0.001 0.000 2.049 37 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 37 Q C 1.912 177.917 176.000 0.009 0.000 0.971 37 Q CA 1.704 57.533 55.803 0.043 0.000 0.833 37 Q CB -0.361 28.396 28.738 0.031 0.000 0.896 37 Q HN 0.505 nan 8.270 nan 0.000 0.434 38 G N -0.640 108.159 108.800 -0.003 0.000 2.662 38 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 38 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 38 G C 1.075 175.994 174.900 0.032 0.000 1.141 38 G CA 0.128 45.237 45.100 0.014 0.000 0.797 38 G HN 0.289 nan 8.290 nan 0.000 0.531 39 M N 0.300 119.881 119.600 -0.031 0.000 2.300 39 M HA 0.290 4.770 4.480 -0.000 0.000 0.313 39 M C -0.696 175.591 176.300 -0.021 0.000 0.988 39 M CA 0.281 55.620 55.300 0.066 0.000 1.012 39 M CB 2.211 34.860 32.600 0.081 0.000 1.586 39 M HN -0.160 nan 8.290 nan 0.000 0.562 40 V N 1.024 120.844 119.914 -0.156 0.000 2.540 40 V HA 0.646 4.766 4.120 -0.000 0.000 0.302 40 V C -0.014 176.109 176.094 0.048 0.000 1.035 40 V CA -1.156 61.081 62.300 -0.106 0.000 0.873 40 V CB 1.592 33.174 31.823 -0.401 0.000 0.992 40 V HN 0.268 nan 8.190 nan 0.000 0.428 41 A N 2.864 125.742 122.820 0.096 0.000 2.371 41 A HA 0.401 4.721 4.320 -0.000 0.000 0.257 41 A C 0.976 178.535 177.584 -0.043 0.000 1.089 41 A CA -0.243 51.815 52.037 0.035 0.000 0.794 41 A CB 0.160 19.227 19.000 0.111 0.000 1.029 41 A HN 0.940 nan 8.150 nan 0.000 0.488 42 E N 0.783 120.792 120.200 -0.319 0.000 2.333 42 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 42 E C 0.132 176.649 176.600 -0.138 0.000 1.007 42 E CA 1.103 57.165 56.400 -0.564 0.000 0.845 42 E CB 0.053 29.355 29.700 -0.663 0.000 0.766 42 E HN 0.834 nan 8.360 nan 0.000 0.507 43 D N 0.754 121.143 120.400 -0.019 0.000 2.336 43 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 43 D C 0.636 177.053 176.300 0.194 0.000 1.120 43 D CA -0.374 53.666 54.000 0.068 0.000 0.839 43 D CB -0.363 40.448 40.800 0.018 0.000 0.932 43 D HN 0.032 nan 8.370 nan 0.000 0.509 44 I N 1.761 122.478 120.570 0.244 0.000 2.845 44 I HA -0.030 4.140 4.170 -0.000 0.000 0.296 44 I C -0.237 176.083 176.117 0.339 0.000 1.216 44 I CA 0.212 61.695 61.300 0.306 0.000 1.438 44 I CB 0.153 38.339 38.000 0.309 0.000 1.342 44 I HN 0.123 nan 8.210 nan 0.000 0.577 45 H N 7.272 126.471 119.070 0.216 0.000 2.589 45 H HA 0.259 4.815 4.556 -0.000 0.000 0.335 45 H C -1.902 173.588 175.328 0.270 0.000 1.019 45 H CA -0.912 55.255 56.048 0.199 0.000 1.213 45 H CB 0.895 30.728 29.762 0.119 0.000 1.472 45 H HN 0.664 nan 8.280 nan 0.000 0.508 46 Y N 6.582 126.864 120.300 -0.030 0.000 2.328 46 Y HA 0.267 4.817 4.550 -0.000 0.000 0.333 46 Y C -1.764 174.118 175.900 -0.030 0.000 0.958 46 Y CA -0.851 57.245 58.100 -0.007 0.000 1.167 46 Y CB 0.774 39.300 38.460 0.111 0.000 1.151 46 Y HN 0.650 nan 8.280 nan 0.000 0.470 47 W N 9.436 130.478 121.300 -0.430 0.000 2.968 47 W HA 0.490 5.150 4.660 -0.000 0.000 0.337 47 W C -2.105 174.294 176.519 -0.201 0.000 1.060 47 W CA -1.896 55.268 57.345 -0.302 0.000 1.240 47 W CB 1.692 30.839 29.460 -0.521 0.000 1.370 47 W HN 0.511 nan 8.180 nan 0.000 0.459 48 M N 10.486 130.050 119.600 -0.060 0.000 1.987 48 M HA 0.340 4.820 4.480 -0.000 0.000 0.298 48 M C -2.572 173.595 176.300 -0.221 0.000 0.892 48 M CA -1.738 53.437 55.300 -0.208 0.000 0.885 48 M CB 1.303 33.896 32.600 -0.012 0.000 1.469 48 M HN 0.037 nan 8.290 nan 0.000 0.389 49 P HA 0.175 nan 4.420 nan 0.000 0.270 49 P C -0.805 176.315 177.300 -0.300 0.000 1.223 49 P CA 0.125 62.962 63.100 -0.439 0.000 0.785 49 P CB 0.624 31.797 31.700 -0.879 0.000 0.923 50 I N 1.981 122.417 120.570 -0.223 0.000 2.312 50 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 50 I C -0.093 175.876 176.117 -0.246 0.000 1.031 50 I CA -0.449 60.768 61.300 -0.137 0.000 1.293 50 I CB -0.036 37.936 38.000 -0.046 0.000 1.403 50 I HN 0.237 nan 8.210 nan 0.000 0.484 51 Y N 5.578 125.862 120.300 -0.026 0.000 2.367 51 Y HA 0.224 4.774 4.550 -0.000 0.000 0.342 51 Y C 0.764 176.659 175.900 -0.008 0.000 0.979 51 Y CA -0.768 57.319 58.100 -0.021 0.000 1.161 51 Y CB 0.726 39.161 38.460 -0.041 0.000 1.155 51 Y HN 0.548 nan 8.280 nan 0.000 0.503 52 E N 2.406 122.680 120.200 0.123 0.000 2.345 52 E HA 0.230 4.579 4.350 -0.000 0.000 0.259 52 E C -0.815 175.836 176.600 0.085 0.000 1.117 52 E CA -1.047 55.402 56.400 0.082 0.000 0.913 52 E CB 0.769 30.498 29.700 0.049 0.000 1.057 52 E HN 0.396 nan 8.360 nan 0.000 0.432 53 Q N 1.805 121.637 119.800 0.054 0.000 2.314 53 Q HA 0.270 4.610 4.340 -0.000 0.000 0.257 53 Q C -0.528 175.492 176.000 0.034 0.000 0.975 53 Q CA 0.177 56.004 55.803 0.039 0.000 0.933 53 Q CB 1.139 29.893 28.738 0.025 0.000 1.195 53 Q HN 0.432 nan 8.270 nan 0.000 0.426 54 R N 1.585 122.105 120.500 0.033 0.000 2.803 54 R HA 0.553 4.893 4.340 -0.000 0.000 0.276 54 R C -0.126 176.186 176.300 0.020 0.000 0.978 54 R CA -0.927 55.191 56.100 0.029 0.000 0.939 54 R CB 1.572 31.895 30.300 0.037 0.000 1.179 54 R HN 0.429 nan 8.270 nan 0.000 0.472 55 L N 0.892 122.125 121.223 0.017 0.000 2.467 55 L HA 0.065 4.404 4.340 -0.000 0.000 0.270 55 L C 1.475 178.353 176.870 0.013 0.000 1.205 55 L CA 0.038 54.885 54.840 0.012 0.000 0.828 55 L CB 0.543 42.609 42.059 0.011 0.000 1.101 55 L HN 0.762 nan 8.230 nan 0.000 0.479 56 T N 0.050 114.610 114.554 0.009 0.000 2.833 56 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 56 T C 1.784 176.490 174.700 0.010 0.000 1.054 56 T CA 1.725 63.831 62.100 0.009 0.000 1.135 56 T CB -0.260 68.611 68.868 0.005 0.000 0.869 56 T HN 0.633 nan 8.240 nan 0.000 0.466 57 R N 1.694 122.200 120.500 0.010 0.000 2.189 57 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 57 R C 0.855 177.162 176.300 0.013 0.000 1.092 57 R CA 0.849 56.955 56.100 0.010 0.000 0.989 57 R CB -0.533 29.772 30.300 0.009 0.000 0.876 57 R HN 0.227 nan 8.270 nan 0.000 0.457 58 D N 1.664 122.074 120.400 0.015 0.000 2.487 58 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 58 D C 0.026 176.339 176.300 0.021 0.000 1.154 58 D CA 0.288 54.299 54.000 0.018 0.000 0.876 58 D CB 0.750 41.563 40.800 0.022 0.000 1.161 58 D HN 0.290 nan 8.370 nan 0.000 0.478 59 R N 3.124 123.637 120.500 0.020 0.000 2.468 59 R HA 0.127 4.467 4.340 -0.000 0.000 0.280 59 R C 0.362 176.678 176.300 0.026 0.000 0.963 59 R CA -0.462 55.651 56.100 0.022 0.000 1.083 59 R CB 0.646 30.956 30.300 0.018 0.000 1.200 59 R HN 0.233 nan 8.270 nan 0.000 0.541 60 R N 2.105 122.622 120.500 0.028 0.000 2.679 60 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 60 R C -1.952 174.373 176.300 0.042 0.000 1.044 60 R CA -0.826 55.293 56.100 0.032 0.000 1.105 60 R CB -0.123 30.196 30.300 0.032 0.000 0.989 60 R HN -0.003 nan 8.270 nan 0.000 0.447 61 P HA 0.098 nan 4.420 nan 0.000 0.276 61 P C -0.810 176.535 177.300 0.075 0.000 1.252 61 P CA -0.400 62.735 63.100 0.057 0.000 0.802 61 P CB 0.553 32.285 31.700 0.053 0.000 1.035 62 D N 0.654 121.113 120.400 0.099 0.000 2.361 62 D HA 0.159 4.799 4.640 -0.000 0.000 0.239 62 D C -1.926 174.442 176.300 0.113 0.000 1.200 62 D CA -0.727 53.355 54.000 0.136 0.000 0.915 62 D CB -0.781 40.133 40.800 0.190 0.000 1.170 62 D HN 0.231 nan 8.370 nan 0.000 0.444 63 P HA 0.069 nan 4.420 nan 0.000 0.266 63 P C -0.193 177.276 177.300 0.282 0.000 1.195 63 P CA -0.018 63.121 63.100 0.066 0.000 0.768 63 P CB 0.411 32.014 31.700 -0.162 0.000 0.838 64 T N -0.446 114.267 114.554 0.265 0.000 2.938 64 T HA 0.485 4.835 4.350 -0.000 0.000 0.285 64 T C -2.182 172.546 174.700 0.047 0.000 1.028 64 T CA -2.284 59.948 62.100 0.220 0.000 1.005 64 T CB 1.103 69.999 68.868 0.046 0.000 1.157 64 T HN 0.031 nan 8.240 nan 0.000 0.550 65 P HA 0.086 nan 4.420 nan 0.000 0.236 65 P C 0.448 177.607 177.300 -0.235 0.000 1.172 65 P CA 0.648 63.371 63.100 -0.629 0.000 0.759 65 P CB -0.077 31.115 31.700 -0.847 0.000 0.843 66 D N -1.180 119.145 120.400 -0.125 0.000 2.340 66 D HA -0.030 4.610 4.640 -0.000 0.000 0.220 66 D C 0.108 176.404 176.300 -0.007 0.000 1.039 66 D CA 0.293 54.257 54.000 -0.061 0.000 0.866 66 D CB -0.022 40.748 40.800 -0.050 0.000 0.913 66 D HN 0.005 nan 8.370 nan 0.000 0.523 67 D N -0.092 120.328 120.400 0.034 0.000 2.384 67 D HA 0.422 5.062 4.640 -0.000 0.000 0.250 67 D C -0.090 176.259 176.300 0.083 0.000 1.029 67 D CA -0.683 53.350 54.000 0.056 0.000 0.990 67 D CB 1.248 42.087 40.800 0.066 0.000 1.175 67 D HN 0.077 nan 8.370 nan 0.000 0.532 68 A N 0.165 123.018 122.820 0.055 0.000 2.580 68 A HA 0.411 4.731 4.320 -0.000 0.000 0.244 68 A C -0.059 177.577 177.584 0.087 0.000 1.045 68 A CA 0.532 52.601 52.037 0.053 0.000 0.761 68 A CB -0.364 18.649 19.000 0.022 0.000 0.962 68 A HN 0.562 nan 8.150 nan 0.000 0.512 69 A N 2.382 125.272 122.820 0.115 0.000 2.549 69 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 69 A C 0.499 178.143 177.584 0.100 0.000 1.061 69 A CA -0.532 51.599 52.037 0.156 0.000 0.690 69 A CB 0.640 19.874 19.000 0.391 0.000 1.287 69 A HN 0.731 nan 8.150 nan 0.000 0.402 70 I N -0.015 120.600 120.570 0.075 0.000 2.439 70 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 70 I C -0.161 175.915 176.117 -0.067 0.000 1.139 70 I CA 1.328 62.629 61.300 0.001 0.000 1.438 70 I CB -0.125 37.885 38.000 0.018 0.000 1.085 70 I HN 0.607 nan 8.210 nan 0.000 0.427 71 Y N -0.279 120.061 120.300 0.067 0.000 2.462 71 Y HA 0.473 5.023 4.550 -0.000 0.000 0.346 71 Y C -0.140 175.915 175.900 0.258 0.000 0.976 71 Y CA -1.100 57.087 58.100 0.145 0.000 1.044 71 Y CB 1.445 40.045 38.460 0.233 0.000 1.230 71 Y HN -0.153 nan 8.280 nan 0.000 0.455 72 N N 2.232 121.169 118.700 0.395 0.000 3.029 72 N HA 0.110 4.850 4.740 -0.000 0.000 0.198 72 N C -2.338 173.359 175.510 0.311 0.000 1.444 72 N CA -0.243 53.027 53.050 0.367 0.000 0.784 72 N CB 0.323 38.974 38.487 0.274 0.000 1.539 72 N HN 0.600 nan 8.380 nan 0.000 0.582 73 D N 0.192 120.813 120.400 0.369 0.000 2.481 73 D HA 0.298 4.938 4.640 -0.000 0.000 0.244 73 D C -0.133 176.360 176.300 0.322 0.000 1.057 73 D CA -0.140 54.034 54.000 0.290 0.000 0.848 73 D CB 1.989 42.944 40.800 0.258 0.000 1.388 73 D HN 0.445 nan 8.370 nan 0.000 0.475 74 D N -0.352 120.183 120.400 0.224 0.000 2.539 74 D HA 0.102 4.742 4.640 -0.000 0.000 0.276 74 D C 0.980 177.398 176.300 0.196 0.000 1.206 74 D CA -0.642 53.490 54.000 0.220 0.000 1.081 74 D CB 0.311 41.206 40.800 0.160 0.000 1.142 74 D HN 0.213 nan 8.370 nan 0.000 0.595 75 F N 0.145 120.132 119.950 0.062 0.000 2.102 75 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 75 F C 2.354 178.161 175.800 0.010 0.000 1.105 75 F CA 2.427 60.438 58.000 0.017 0.000 1.239 75 F CB -0.547 38.452 39.000 -0.002 0.000 0.991 75 F HN 0.442 nan 8.300 nan 0.000 0.474 76 G N -0.593 108.309 108.800 0.171 0.000 2.442 76 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 76 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 76 G C 1.492 176.392 174.900 -0.001 0.000 1.141 76 G CA 0.999 46.143 45.100 0.073 0.000 0.763 76 G HN 0.445 nan 8.290 nan 0.000 0.554 77 E N -0.114 120.100 120.200 0.024 0.000 2.107 77 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 77 E C 2.555 179.150 176.600 -0.008 0.000 0.982 77 E CA 0.266 56.681 56.400 0.025 0.000 0.809 77 E CB -0.144 29.595 29.700 0.065 0.000 0.756 77 E HN 0.347 nan 8.360 nan 0.000 0.459 78 L N 0.895 122.074 121.223 -0.073 0.000 2.046 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 78 L C 2.543 179.312 176.870 -0.168 0.000 1.077 78 L CA 1.208 55.964 54.840 -0.140 0.000 0.747 78 L CB -0.332 41.552 42.059 -0.292 0.000 0.896 78 L HN 0.078 nan 8.230 nan 0.000 0.432 79 K N 0.049 120.277 120.400 -0.288 0.000 2.103 79 K HA -0.280 4.040 4.320 -0.000 0.000 0.207 79 K C 2.194 178.763 176.600 -0.052 0.000 1.048 79 K CA 1.711 57.867 56.287 -0.219 0.000 0.930 79 K CB -0.021 32.343 32.500 -0.226 0.000 0.716 79 K HN 0.287 nan 8.250 nan 0.000 0.444 80 Q N 0.372 120.160 119.800 -0.019 0.000 2.079 80 Q HA -0.176 4.163 4.340 -0.000 0.000 0.200 80 Q C 1.955 178.005 176.000 0.083 0.000 0.974 80 Q CA 1.371 57.192 55.803 0.030 0.000 0.840 80 Q CB 0.038 28.792 28.738 0.027 0.000 0.898 80 Q HN 0.236 nan 8.270 nan 0.000 0.430 81 R N -0.298 120.268 120.500 0.110 0.000 2.081 81 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 81 R C 2.379 178.858 176.300 0.298 0.000 1.131 81 R CA 1.421 57.651 56.100 0.215 0.000 0.960 81 R CB -0.293 30.110 30.300 0.171 0.000 0.856 81 R HN 0.165 nan 8.270 nan 0.000 0.436 82 V N 1.418 121.486 119.914 0.257 0.000 2.332 82 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 82 V C 2.085 178.324 176.094 0.241 0.000 1.055 82 V CA 1.742 64.203 62.300 0.267 0.000 1.038 82 V CB -0.337 31.590 31.823 0.174 0.000 0.651 82 V HN 0.283 nan 8.190 nan 0.000 0.450 83 E N -0.201 120.098 120.200 0.164 0.000 2.268 83 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 83 E C 2.222 178.893 176.600 0.119 0.000 0.995 83 E CA 0.798 57.288 56.400 0.149 0.000 0.836 83 E CB -0.355 29.394 29.700 0.081 0.000 0.763 83 E HN 0.598 nan 8.360 nan 0.000 0.491 84 R N 0.703 121.257 120.500 0.089 0.000 2.081 84 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 84 R C 2.313 178.598 176.300 -0.025 0.000 1.131 84 R CA 1.052 57.148 56.100 -0.008 0.000 0.960 84 R CB -0.192 30.059 30.300 -0.082 0.000 0.856 84 R HN 0.147 nan 8.270 nan 0.000 0.436 85 L N -0.833 120.416 121.223 0.043 0.000 2.131 85 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 85 L C 2.184 179.135 176.870 0.136 0.000 1.087 85 L CA 0.901 55.768 54.840 0.045 0.000 0.767 85 L CB -0.368 41.679 42.059 -0.020 0.000 0.917 85 L HN 0.240 nan 8.230 nan 0.000 0.441 86 Y N -0.147 120.244 120.300 0.151 0.000 2.337 86 Y HA -0.182 4.368 4.550 -0.000 0.000 0.293 86 Y C 2.745 178.701 175.900 0.093 0.000 1.123 86 Y CA 1.431 59.645 58.100 0.190 0.000 1.201 86 Y CB 0.338 38.929 38.460 0.218 0.000 1.011 86 Y HN 0.215 nan 8.280 nan 0.000 0.545 87 S N -1.816 114.017 115.700 0.221 0.000 2.727 87 S HA 0.302 4.771 4.470 -0.000 0.000 0.249 87 S C 1.250 175.863 174.600 0.021 0.000 1.079 87 S CA 0.171 58.452 58.200 0.135 0.000 0.912 87 S CB -0.627 62.655 63.200 0.137 0.000 0.861 87 S HN 0.234 nan 8.310 nan 0.000 0.484 88 G N 2.434 111.223 108.800 -0.017 0.000 2.614 88 G HA2 0.391 4.351 3.960 -0.000 0.000 0.239 88 G HA3 0.391 4.351 3.960 -0.000 0.000 0.239 88 G C -0.269 174.520 174.900 -0.186 0.000 1.240 88 G CA -0.453 44.587 45.100 -0.099 0.000 0.842 88 G HN 0.676 nan 8.290 nan 0.000 0.584 89 Q N 0.057 119.682 119.800 -0.291 0.000 2.430 89 Q HA 0.475 4.815 4.340 -0.000 0.000 0.245 89 Q C -1.230 174.309 176.000 -0.768 0.000 1.021 89 Q CA -0.672 54.801 55.803 -0.551 0.000 0.867 89 Q CB 1.533 29.881 28.738 -0.649 0.000 1.210 89 Q HN 0.144 nan 8.270 nan 0.000 0.487 90 V N 4.218 123.763 119.914 -0.615 0.000 2.378 90 V HA 0.137 4.257 4.120 -0.000 0.000 0.288 90 V C 0.038 175.889 176.094 -0.404 0.000 1.016 90 V CA -0.646 61.364 62.300 -0.482 0.000 0.840 90 V CB 0.777 32.429 31.823 -0.285 0.000 0.994 90 V HN 0.900 nan 8.190 nan 0.000 0.431 91 W N 2.516 123.795 121.300 -0.036 0.000 2.436 91 W HA -0.051 4.609 4.660 -0.000 0.000 0.284 91 W C 2.217 178.720 176.519 -0.026 0.000 1.225 91 W CA 0.346 57.676 57.345 -0.025 0.000 1.271 91 W CB -0.095 29.352 29.460 -0.021 0.000 1.114 91 W HN 0.500 nan 8.180 nan 0.000 0.559 92 M N 0.031 119.713 119.600 0.136 0.000 2.279 92 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 92 M C 1.030 177.353 176.300 0.038 0.000 1.062 92 M CA 1.385 56.727 55.300 0.070 0.000 1.099 92 M CB -0.108 32.504 32.600 0.020 0.000 1.394 92 M HN -0.150 nan 8.290 nan 0.000 0.426 93 E N -0.066 120.134 120.200 -0.001 0.000 2.437 93 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 93 E C -0.706 175.896 176.600 0.003 0.000 1.029 93 E CA 0.170 56.561 56.400 -0.014 0.000 0.948 93 E CB -0.045 29.619 29.700 -0.059 0.000 1.082 93 E HN 0.223 nan 8.360 nan 0.000 0.456 94 D N 2.302 122.737 120.400 0.059 0.000 2.454 94 D HA 0.187 4.827 4.640 -0.000 0.000 0.225 94 D C -2.168 174.188 176.300 0.094 0.000 1.081 94 D CA -1.959 52.098 54.000 0.094 0.000 0.864 94 D CB 1.166 42.095 40.800 0.216 0.000 1.040 94 D HN -0.088 nan 8.370 nan 0.000 0.517 95 P HA 0.454 nan 4.420 nan 0.000 0.281 95 P C -2.762 174.555 177.300 0.027 0.000 1.281 95 P CA -1.700 61.423 63.100 0.037 0.000 0.811 95 P CB -0.255 31.465 31.700 0.032 0.000 1.154 96 P HA -0.008 nan 4.420 nan 0.000 0.264 96 P C 0.305 177.623 177.300 0.031 0.000 1.183 96 P CA 0.389 63.504 63.100 0.025 0.000 0.763 96 P CB -0.017 31.699 31.700 0.027 0.000 0.807 97 S N 3.084 118.805 115.700 0.034 0.000 2.584 97 S HA 0.200 4.670 4.470 -0.000 0.000 0.270 97 S C 0.145 174.766 174.600 0.036 0.000 1.346 97 S CA -0.478 57.742 58.200 0.032 0.000 1.018 97 S CB 0.446 63.665 63.200 0.031 0.000 0.899 97 S HN 0.213 nan 8.310 nan 0.000 0.542 98 K N 0.781 121.198 120.400 0.027 0.000 2.110 98 K HA 0.583 4.903 4.320 -0.000 0.000 0.263 98 K C -0.592 176.012 176.600 0.007 0.000 0.975 98 K CA -0.448 55.855 56.287 0.027 0.000 0.895 98 K CB 1.588 34.105 32.500 0.028 0.000 1.060 98 K HN 0.755 nan 8.250 nan 0.000 0.448 99 I N 1.011 121.585 120.570 0.007 0.000 2.722 99 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 99 I C -1.448 174.648 176.117 -0.034 0.000 1.161 99 I CA -0.789 60.466 61.300 -0.075 0.000 1.032 99 I CB 2.160 40.084 38.000 -0.126 0.000 1.244 99 I HN 0.547 nan 8.210 nan 0.000 0.421 100 R N 5.191 125.633 120.500 -0.096 0.000 2.574 100 R HA 0.527 4.867 4.340 -0.000 0.000 0.288 100 R C -2.186 174.051 176.300 -0.105 0.000 1.004 100 R CA -0.489 55.592 56.100 -0.032 0.000 0.895 100 R CB 1.601 31.923 30.300 0.037 0.000 1.191 100 R HN 0.541 nan 8.270 nan 0.000 0.444 101 Y N 3.291 123.473 120.300 -0.196 0.000 2.377 101 Y HA 0.479 5.029 4.550 -0.000 0.000 0.339 101 Y C -0.689 174.982 175.900 -0.382 0.000 1.011 101 Y CA -0.697 57.338 58.100 -0.108 0.000 1.093 101 Y CB 1.514 39.956 38.460 -0.030 0.000 1.201 101 Y HN 0.393 nan 8.280 nan 0.000 0.455 102 F N 2.162 122.220 119.950 0.181 0.000 2.434 102 F HA 0.516 5.042 4.527 -0.000 0.000 0.355 102 F C -0.604 175.256 175.800 0.100 0.000 1.115 102 F CA -1.013 57.055 58.000 0.113 0.000 1.010 102 F CB 1.096 40.145 39.000 0.081 0.000 1.234 102 F HN 0.080 nan 8.300 nan 0.000 0.439 103 V N 2.581 122.597 119.914 0.170 0.000 2.394 103 V HA 0.648 4.768 4.120 -0.000 0.000 0.282 103 V C -0.152 176.006 176.094 0.106 0.000 1.031 103 V CA -0.246 62.115 62.300 0.102 0.000 0.881 103 V CB 1.631 33.464 31.823 0.016 0.000 0.982 103 V HN 0.758 nan 8.190 nan 0.000 0.451 104 S N 3.471 119.229 115.700 0.096 0.000 2.618 104 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 104 S C 0.039 174.691 174.600 0.087 0.000 1.138 104 S CA -0.494 57.764 58.200 0.097 0.000 0.844 104 S CB 1.202 64.461 63.200 0.099 0.000 1.127 104 S HN 0.902 nan 8.310 nan 0.000 0.474 105 N N 0.387 119.144 118.700 0.094 0.000 2.758 105 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 105 N C -0.774 174.803 175.510 0.111 0.000 1.076 105 N CA 0.725 53.831 53.050 0.093 0.000 0.696 105 N CB -1.142 37.388 38.487 0.072 0.000 0.979 105 N HN 0.353 nan 8.380 nan 0.000 0.550 106 V N 0.804 120.801 119.914 0.138 0.000 2.446 106 V HA 0.120 4.240 4.120 -0.000 0.000 0.276 106 V C 0.593 176.786 176.094 0.165 0.000 1.030 106 V CA 0.527 62.911 62.300 0.140 0.000 1.033 106 V CB 0.974 32.843 31.823 0.077 0.000 0.993 106 V HN 0.159 nan 8.190 nan 0.000 0.477 107 E N 3.721 123.980 120.200 0.098 0.000 2.241 107 E HA 0.718 5.068 4.350 -0.000 0.000 0.263 107 E C -0.583 175.922 176.600 -0.159 0.000 0.882 107 E CA -0.557 55.834 56.400 -0.015 0.000 0.769 107 E CB 2.276 32.008 29.700 0.053 0.000 1.185 107 E HN 0.747 nan 8.360 nan 0.000 0.415 108 A N 3.113 125.706 122.820 -0.378 0.000 2.355 108 A HA 0.847 5.166 4.320 -0.000 0.000 0.324 108 A C -1.300 175.879 177.584 -0.675 0.000 1.117 108 A CA -0.543 51.292 52.037 -0.338 0.000 0.785 108 A CB 0.677 19.548 19.000 -0.214 0.000 1.254 108 A HN 0.498 nan 8.150 nan 0.000 0.453 109 F N 0.604 120.564 119.950 0.017 0.000 2.561 109 F HA 0.351 4.878 4.527 -0.000 0.000 0.313 109 F C 0.202 176.019 175.800 0.028 0.000 1.126 109 F CA -0.612 57.404 58.000 0.027 0.000 0.918 109 F CB 1.916 40.932 39.000 0.027 0.000 1.199 109 F HN 0.464 nan 8.300 nan 0.000 0.444 110 E N 2.247 122.553 120.200 0.177 0.000 2.366 110 E HA 0.410 4.760 4.350 -0.000 0.000 0.266 110 E C 0.010 176.697 176.600 0.144 0.000 1.015 110 E CA -0.001 56.480 56.400 0.134 0.000 0.906 110 E CB 1.296 31.057 29.700 0.101 0.000 0.979 110 E HN 0.722 nan 8.360 nan 0.000 0.443 111 A N 3.059 125.956 122.820 0.130 0.000 3.158 111 A HA 0.748 5.068 4.320 -0.000 0.000 0.217 111 A C 0.606 178.248 177.584 0.098 0.000 1.469 111 A CA 0.001 52.107 52.037 0.114 0.000 0.885 111 A CB 0.168 19.243 19.000 0.127 0.000 1.662 111 A HN 0.533 nan 8.150 nan 0.000 0.512 112 G N -1.719 107.136 108.800 0.091 0.000 2.572 112 G HA2 0.382 4.341 3.960 -0.000 0.000 0.261 112 G HA3 0.382 4.341 3.960 -0.000 0.000 0.261 112 G C 0.182 175.126 174.900 0.072 0.000 1.197 112 G CA 0.480 45.623 45.100 0.071 0.000 0.870 112 G HN 1.250 nan 8.290 nan 0.000 0.548 113 N N -1.283 117.446 118.700 0.049 0.000 2.735 113 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 113 N C 1.324 176.859 175.510 0.042 0.000 1.083 113 N CA 2.261 55.331 53.050 0.033 0.000 0.703 113 N CB -1.142 37.356 38.487 0.019 0.000 1.005 113 N HN 2.016 nan 8.380 nan 0.000 0.550 114 G N -1.589 107.247 108.800 0.059 0.000 2.155 114 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.257 114 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.257 114 G C -0.082 174.891 174.900 0.121 0.000 0.983 114 G CA 0.733 45.876 45.100 0.072 0.000 0.676 114 G HN 0.654 nan 8.290 nan 0.000 0.528 115 E N -0.833 119.455 120.200 0.147 0.000 2.250 115 E HA 0.740 5.090 4.350 -0.000 0.000 0.269 115 E C 0.040 176.747 176.600 0.178 0.000 1.018 115 E CA -0.692 55.846 56.400 0.229 0.000 0.873 115 E CB 1.331 31.224 29.700 0.321 0.000 1.134 115 E HN 0.259 nan 8.360 nan 0.000 0.403 116 L N 1.517 122.834 121.223 0.156 0.000 2.386 116 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 116 L C -0.777 176.130 176.870 0.061 0.000 0.993 116 L CA -0.870 54.021 54.840 0.086 0.000 0.819 116 L CB 1.802 43.858 42.059 -0.005 0.000 1.294 116 L HN 0.349 nan 8.230 nan 0.000 0.414 117 D N 2.700 123.169 120.400 0.116 0.000 2.280 117 D HA 0.465 5.104 4.640 -0.000 0.000 0.236 117 D C -0.818 175.601 176.300 0.199 0.000 1.082 117 D CA -0.059 54.015 54.000 0.124 0.000 0.834 117 D CB 2.622 43.502 40.800 0.134 0.000 1.100 117 D HN 0.049 nan 8.370 nan 0.000 0.486 118 V N 3.532 123.521 119.914 0.125 0.000 2.577 118 V HA 0.409 4.529 4.120 -0.000 0.000 0.303 118 V C 0.026 176.213 176.094 0.154 0.000 1.042 118 V CA -0.812 61.566 62.300 0.130 0.000 0.872 118 V CB 1.887 33.746 31.823 0.059 0.000 0.998 118 V HN 0.322 nan 8.190 nan 0.000 0.423 119 L N 2.968 124.300 121.223 0.181 0.000 2.334 119 L HA 0.851 5.191 4.340 -0.000 0.000 0.276 119 L C 0.047 176.988 176.870 0.119 0.000 1.014 119 L CA -0.275 54.649 54.840 0.140 0.000 0.815 119 L CB 1.974 44.134 42.059 0.169 0.000 1.268 119 L HN 0.654 nan 8.230 nan 0.000 0.428 120 S N 0.952 116.689 115.700 0.062 0.000 2.533 120 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 120 S C -1.223 173.384 174.600 0.012 0.000 1.143 120 S CA -0.763 57.453 58.200 0.027 0.000 0.891 120 S CB 1.530 64.680 63.200 -0.083 0.000 1.105 120 S HN 0.585 nan 8.310 nan 0.000 0.468 121 N N 2.493 121.211 118.700 0.030 0.000 2.473 121 N HA 0.594 5.334 4.740 -0.000 0.000 0.291 121 N C -0.917 174.624 175.510 0.052 0.000 1.083 121 N CA -0.202 52.869 53.050 0.036 0.000 0.951 121 N CB 0.913 39.428 38.487 0.047 0.000 1.164 121 N HN 0.548 nan 8.380 nan 0.000 0.480 122 I N 1.739 122.350 120.570 0.067 0.000 2.533 122 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 122 I C -1.020 175.178 176.117 0.135 0.000 1.056 122 I CA -0.963 60.407 61.300 0.118 0.000 1.057 122 I CB 2.178 40.258 38.000 0.133 0.000 1.240 122 I HN 0.157 nan 8.210 nan 0.000 0.423 123 L N 8.021 129.355 121.223 0.186 0.000 2.333 123 L HA 0.662 5.002 4.340 -0.000 0.000 0.280 123 L C -1.154 175.833 176.870 0.194 0.000 1.004 123 L CA -0.368 54.573 54.840 0.168 0.000 0.820 123 L CB 1.760 43.919 42.059 0.166 0.000 1.247 123 L HN 0.330 nan 8.230 nan 0.000 0.416 124 V N 5.812 125.746 119.914 0.033 0.000 2.407 124 V HA 0.377 4.496 4.120 -0.000 0.000 0.291 124 V C -1.049 174.942 176.094 -0.172 0.000 1.018 124 V CA -0.477 61.707 62.300 -0.192 0.000 0.842 124 V CB 1.248 32.750 31.823 -0.534 0.000 0.996 124 V HN 0.609 nan 8.190 nan 0.000 0.426 125 Y N 4.721 124.938 120.300 -0.138 0.000 2.331 125 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 125 Y C 0.634 176.447 175.900 -0.145 0.000 0.976 125 Y CA -0.363 57.685 58.100 -0.087 0.000 1.137 125 Y CB 1.397 39.876 38.460 0.032 0.000 1.172 125 Y HN 0.505 nan 8.280 nan 0.000 0.478 126 R N 3.598 124.061 120.500 -0.063 0.000 2.562 126 R HA 0.474 4.814 4.340 -0.000 0.000 0.298 126 R C -1.079 175.225 176.300 0.007 0.000 0.961 126 R CA -0.883 55.179 56.100 -0.064 0.000 0.881 126 R CB 1.556 31.786 30.300 -0.117 0.000 1.159 126 R HN 0.650 nan 8.270 nan 0.000 0.450 127 N N 2.736 121.449 118.700 0.023 0.000 2.225 127 N HA 0.438 5.178 4.740 -0.000 0.000 0.298 127 N C -1.050 174.474 175.510 0.023 0.000 1.076 127 N CA -0.741 52.329 53.050 0.033 0.000 0.792 127 N CB 2.872 41.387 38.487 0.047 0.000 1.498 127 N HN 0.588 nan 8.380 nan 0.000 0.474 128 R N 0.523 121.036 120.500 0.022 0.000 2.752 128 R HA 0.551 4.891 4.340 -0.000 0.000 0.271 128 R C 0.063 176.376 176.300 0.021 0.000 1.026 128 R CA -0.578 55.536 56.100 0.022 0.000 0.901 128 R CB 1.234 31.548 30.300 0.023 0.000 1.243 128 R HN 0.377 nan 8.270 nan 0.000 0.463 129 R N -0.317 120.197 120.500 0.023 0.000 3.750 129 R HA -0.235 4.105 4.340 -0.000 0.000 0.495 129 R C 1.034 177.345 176.300 0.017 0.000 0.241 129 R CA 1.777 57.889 56.100 0.020 0.000 1.551 129 R CB -1.558 28.753 30.300 0.019 0.000 0.956 129 R HN 0.912 nan 8.270 nan 0.000 0.584 130 Q N -0.259 119.549 119.800 0.014 0.000 2.287 130 Q HA 0.102 4.442 4.340 -0.000 0.000 0.201 130 Q C 1.706 177.712 176.000 0.012 0.000 0.946 130 Q CA 2.270 58.081 55.803 0.012 0.000 0.868 130 Q CB 0.175 28.918 28.738 0.009 0.000 0.967 130 Q HN 0.850 nan 8.270 nan 0.000 0.516 131 T N -3.096 111.464 114.554 0.010 0.000 3.058 131 T HA 0.246 4.596 4.350 -0.000 0.000 0.278 131 T C 0.274 174.980 174.700 0.010 0.000 0.974 131 T CA -0.314 61.792 62.100 0.010 0.000 0.893 131 T CB 0.570 69.442 68.868 0.006 0.000 1.138 131 T HN -0.018 nan 8.240 nan 0.000 0.529 132 E N 1.508 121.715 120.200 0.011 0.000 2.324 132 E HA 0.430 4.780 4.350 -0.000 0.000 0.271 132 E C -1.195 175.411 176.600 0.010 0.000 1.028 132 E CA -0.293 56.111 56.400 0.007 0.000 0.890 132 E CB 0.697 30.403 29.700 0.009 0.000 1.004 132 E HN 0.204 nan 8.360 nan 0.000 0.431 133 V N 3.871 123.784 119.914 -0.002 0.000 2.686 133 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 133 V C -0.277 175.773 176.094 -0.074 0.000 1.065 133 V CA -0.781 61.516 62.300 -0.006 0.000 0.894 133 V CB 1.952 33.796 31.823 0.034 0.000 1.004 133 V HN 0.865 nan 8.190 nan 0.000 0.424 134 T N 0.926 115.401 114.554 -0.131 0.000 2.903 134 T HA 0.879 5.229 4.350 -0.000 0.000 0.299 134 T C -1.175 173.273 174.700 -0.420 0.000 1.093 134 T CA -0.813 61.145 62.100 -0.237 0.000 1.002 134 T CB 2.046 70.831 68.868 -0.138 0.000 1.127 134 T HN 0.447 nan 8.240 nan 0.000 0.488 135 V N 2.681 122.237 119.914 -0.596 0.000 2.733 135 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 135 V C -1.069 174.643 176.094 -0.636 0.000 1.084 135 V CA -0.783 61.103 62.300 -0.690 0.000 0.905 135 V CB 1.837 33.172 31.823 -0.814 0.000 1.010 135 V HN 1.010 nan 8.190 nan 0.000 0.424 136 H N 2.054 120.986 119.070 -0.231 0.000 2.679 136 H HA 0.634 5.190 4.556 -0.000 0.000 0.360 136 H C -0.460 174.835 175.328 -0.056 0.000 1.105 136 H CA -0.453 55.543 56.048 -0.087 0.000 1.196 136 H CB 2.622 32.398 29.762 0.025 0.000 1.636 136 H HN 0.740 nan 8.280 nan 0.000 0.531 137 T N 1.514 116.119 114.554 0.084 0.000 2.855 137 T HA 0.746 5.096 4.350 -0.000 0.000 0.281 137 T C -0.020 174.726 174.700 0.076 0.000 1.007 137 T CA -0.889 61.251 62.100 0.067 0.000 1.009 137 T CB 1.353 70.235 68.868 0.023 0.000 0.983 137 T HN 0.529 nan 8.240 nan 0.000 0.455 138 L N -0.663 120.598 121.223 0.064 0.000 2.568 138 L HA 0.946 5.286 4.340 -0.000 0.000 0.257 138 L C -0.150 176.723 176.870 0.005 0.000 1.024 138 L CA -1.527 53.330 54.840 0.029 0.000 0.854 138 L CB 1.539 43.618 42.059 0.033 0.000 1.460 138 L HN 0.883 nan 8.230 nan 0.000 0.409 139 G N 0.371 109.154 108.800 -0.029 0.000 2.367 139 G HA2 0.637 4.597 3.960 -0.000 0.000 0.314 139 G HA3 0.637 4.597 3.960 -0.000 0.000 0.314 139 G C -1.190 173.675 174.900 -0.058 0.000 1.130 139 G CA -0.575 44.502 45.100 -0.039 0.000 0.864 139 G HN 0.766 nan 8.290 nan 0.000 0.486 140 R N 1.194 121.662 120.500 -0.052 0.000 2.494 140 R HA 0.417 4.757 4.340 -0.000 0.000 0.305 140 R C -0.852 175.421 176.300 -0.044 0.000 0.959 140 R CA -0.490 55.566 56.100 -0.074 0.000 0.864 140 R CB 1.330 31.572 30.300 -0.097 0.000 1.159 140 R HN 0.533 nan 8.270 nan 0.000 0.446 141 E N 2.947 123.115 120.200 -0.054 0.000 2.186 141 E HA 0.200 4.550 4.350 -0.000 0.000 0.255 141 E C -1.395 175.191 176.600 -0.023 0.000 0.881 141 E CA -0.733 55.656 56.400 -0.019 0.000 0.752 141 E CB 1.627 31.315 29.700 -0.020 0.000 1.176 141 E HN 0.443 nan 8.360 nan 0.000 0.421 142 D N 2.172 122.576 120.400 0.006 0.000 2.181 142 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 142 D C -0.388 175.859 176.300 -0.088 0.000 1.020 142 D CA -0.439 53.550 54.000 -0.018 0.000 0.891 142 D CB 1.317 42.169 40.800 0.087 0.000 1.187 142 D HN 0.074 nan 8.370 nan 0.000 0.443 143 K N 1.853 122.096 120.400 -0.262 0.000 2.339 143 K HA 0.465 4.785 4.320 -0.000 0.000 0.264 143 K C -0.511 175.757 176.600 -0.552 0.000 0.986 143 K CA -0.543 55.456 56.287 -0.480 0.000 0.866 143 K CB 1.517 33.492 32.500 -0.875 0.000 1.103 143 K HN 0.277 nan 8.250 nan 0.000 0.441 144 L N 3.151 124.263 121.223 -0.185 0.000 2.322 144 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 144 L C 0.117 177.188 176.870 0.336 0.000 1.012 144 L CA -1.180 53.684 54.840 0.039 0.000 0.815 144 L CB 1.568 43.574 42.059 -0.089 0.000 1.295 144 L HN 0.579 nan 8.230 nan 0.000 0.438 145 R N 0.179 120.926 120.500 0.412 0.000 2.795 145 R HA 0.690 5.030 4.340 -0.000 0.000 0.275 145 R C -1.137 175.305 176.300 0.237 0.000 0.981 145 R CA -1.140 55.154 56.100 0.324 0.000 0.917 145 R CB 1.505 31.926 30.300 0.202 0.000 1.202 145 R HN 0.352 nan 8.270 nan 0.000 0.469 146 R N 0.645 121.222 120.500 0.128 0.000 2.590 146 R HA 0.103 4.443 4.340 -0.000 0.000 0.274 146 R C -0.833 175.388 176.300 -0.131 0.000 1.061 146 R CA 0.276 56.302 56.100 -0.124 0.000 1.081 146 R CB 0.341 30.545 30.300 -0.159 0.000 0.984 146 R HN 0.760 nan 8.270 nan 0.000 0.448 147 D N 1.184 121.446 120.400 -0.229 0.000 2.468 147 D HA 0.233 4.873 4.640 -0.000 0.000 0.272 147 D C -0.283 175.915 176.300 -0.170 0.000 1.221 147 D CA -0.187 53.730 54.000 -0.139 0.000 0.860 147 D CB 0.507 41.264 40.800 -0.072 0.000 1.190 147 D HN 0.653 nan 8.370 nan 0.000 0.509 148 G N 1.568 110.271 108.800 -0.162 0.000 2.368 148 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.233 148 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.233 148 G C 0.573 175.393 174.900 -0.134 0.000 1.267 148 G CA -0.404 44.592 45.100 -0.174 0.000 0.873 148 G HN 0.648 nan 8.290 nan 0.000 0.539 149 N N 1.348 119.967 118.700 -0.134 0.000 2.279 149 N HA 0.298 5.038 4.740 -0.000 0.000 0.226 149 N C 0.904 176.244 175.510 -0.284 0.000 1.126 149 N CA 0.058 52.994 53.050 -0.189 0.000 0.846 149 N CB 1.148 39.572 38.487 -0.104 0.000 1.050 149 N HN 0.570 nan 8.380 nan 0.000 0.502 150 G N -0.332 108.293 108.800 -0.292 0.000 2.782 150 G HA2 0.703 4.662 3.960 -0.000 0.000 0.201 150 G HA3 0.703 4.662 3.960 -0.000 0.000 0.201 150 G C -0.961 173.516 174.900 -0.705 0.000 1.374 150 G CA -0.523 44.392 45.100 -0.309 0.000 1.039 150 G HN 0.127 nan 8.290 nan 0.000 0.576 151 F N -1.410 118.469 119.950 -0.119 0.000 2.643 151 F HA 0.615 5.142 4.527 -0.000 0.000 0.314 151 F C 0.005 175.704 175.800 -0.169 0.000 1.096 151 F CA -0.821 57.021 58.000 -0.264 0.000 0.953 151 F CB 2.569 41.208 39.000 -0.602 0.000 1.345 151 F HN 0.092 nan 8.300 nan 0.000 0.468 152 K N 0.907 121.382 120.400 0.124 0.000 2.422 152 K HA 0.588 4.908 4.320 -0.000 0.000 0.251 152 K C -1.609 175.104 176.600 0.188 0.000 0.933 152 K CA -1.027 55.348 56.287 0.147 0.000 0.798 152 K CB 3.109 35.675 32.500 0.110 0.000 1.238 152 K HN 0.441 nan 8.250 nan 0.000 0.428 153 V N 4.915 124.945 119.914 0.194 0.000 2.530 153 V HA 0.215 4.335 4.120 -0.000 0.000 0.282 153 V C -0.065 176.166 176.094 0.230 0.000 1.048 153 V CA 0.186 62.592 62.300 0.176 0.000 0.997 153 V CB 0.100 32.054 31.823 0.218 0.000 0.987 153 V HN 0.790 nan 8.190 nan 0.000 0.477 154 F N 5.203 125.221 119.950 0.112 0.000 2.728 154 F HA 0.591 5.118 4.527 -0.000 0.000 0.314 154 F C 0.593 176.478 175.800 0.141 0.000 1.094 154 F CA -0.702 57.364 58.000 0.111 0.000 1.217 154 F CB 0.237 39.283 39.000 0.076 0.000 1.056 154 F HN 0.321 nan 8.300 nan 0.000 0.577 155 R N 1.176 121.564 120.500 -0.186 0.000 2.548 155 R HA 0.546 4.886 4.340 -0.000 0.000 0.280 155 R C -1.416 174.849 176.300 -0.059 0.000 1.061 155 R CA -0.787 55.288 56.100 -0.042 0.000 0.915 155 R CB 2.663 32.919 30.300 -0.072 0.000 1.210 155 R HN 0.151 nan 8.270 nan 0.000 0.442 156 R N 2.152 122.631 120.500 -0.035 0.000 2.514 156 R HA 0.308 4.648 4.340 -0.000 0.000 0.296 156 R C -1.454 174.728 176.300 -0.197 0.000 1.012 156 R CA -0.673 55.350 56.100 -0.127 0.000 0.897 156 R CB 1.597 31.779 30.300 -0.197 0.000 1.184 156 R HN 0.504 nan 8.270 nan 0.000 0.440 157 K N 5.661 125.966 120.400 -0.158 0.000 2.323 157 K HA 0.417 4.737 4.320 -0.000 0.000 0.259 157 K C -1.384 175.062 176.600 -0.257 0.000 0.947 157 K CA -0.582 55.581 56.287 -0.206 0.000 0.819 157 K CB 1.099 33.526 32.500 -0.122 0.000 1.109 157 K HN 0.493 nan 8.250 nan 0.000 0.429 158 L N 5.644 126.673 121.223 -0.325 0.000 2.333 158 L HA 0.479 4.819 4.340 -0.000 0.000 0.280 158 L C -0.904 175.855 176.870 -0.186 0.000 1.004 158 L CA -1.117 53.575 54.840 -0.247 0.000 0.820 158 L CB 1.553 43.434 42.059 -0.296 0.000 1.247 158 L HN 0.568 nan 8.230 nan 0.000 0.416 159 I N 4.511 125.010 120.570 -0.118 0.000 2.371 159 I HA 0.254 4.424 4.170 -0.000 0.000 0.282 159 I C -0.279 175.807 176.117 -0.052 0.000 1.031 159 I CA -0.302 60.953 61.300 -0.075 0.000 1.180 159 I CB 1.131 39.043 38.000 -0.147 0.000 1.336 159 I HN 0.277 nan 8.210 nan 0.000 0.467 160 L N 5.695 126.918 121.223 0.000 0.000 2.416 160 L HA 0.153 4.493 4.340 -0.000 0.000 0.272 160 L C 1.329 178.200 176.870 0.002 0.000 1.161 160 L CA 0.682 55.535 54.840 0.022 0.000 0.845 160 L CB 0.249 42.339 42.059 0.052 0.000 1.119 160 L HN 0.517 nan 8.230 nan 0.000 0.464 161 D N 1.546 121.951 120.400 0.009 0.000 2.213 161 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 161 D C 0.477 176.776 176.300 -0.001 0.000 0.961 161 D CA 0.636 54.627 54.000 -0.014 0.000 0.853 161 D CB 0.329 41.122 40.800 -0.011 0.000 0.967 161 D HN 0.572 nan 8.370 nan 0.000 0.496 162 A N 0.482 123.317 122.820 0.026 0.000 2.290 162 A HA 0.408 4.728 4.320 -0.000 0.000 0.310 162 A C 1.179 178.785 177.584 0.037 0.000 1.202 162 A CA -0.404 51.647 52.037 0.024 0.000 0.837 162 A CB 1.498 20.514 19.000 0.028 0.000 1.139 162 A HN -0.115 nan 8.150 nan 0.000 0.509 163 R N 2.071 122.588 120.500 0.028 0.000 2.062 163 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 163 R C 0.065 176.387 176.300 0.035 0.000 1.128 163 R CA 1.728 57.851 56.100 0.038 0.000 0.960 163 R CB -0.362 29.956 30.300 0.030 0.000 0.855 163 R HN 0.462 nan 8.270 nan 0.000 0.432 164 V N 1.983 121.912 119.914 0.026 0.000 2.350 164 V HA 0.260 4.380 4.120 -0.000 0.000 0.276 164 V C -0.454 175.659 176.094 0.032 0.000 1.028 164 V CA -0.634 61.681 62.300 0.025 0.000 0.860 164 V CB 1.360 33.191 31.823 0.014 0.000 0.990 164 V HN 0.240 nan 8.190 nan 0.000 0.453 165 T N 5.479 120.062 114.554 0.049 0.000 2.779 165 T HA 0.146 4.495 4.350 -0.000 0.000 0.296 165 T C 0.429 175.162 174.700 0.056 0.000 0.938 165 T CA -0.058 62.093 62.100 0.085 0.000 1.119 165 T CB 0.288 69.226 68.868 0.116 0.000 0.891 165 T HN 0.677 nan 8.240 nan 0.000 0.526 166 Q N 3.047 122.857 119.800 0.016 0.000 3.091 166 Q HA 0.276 4.616 4.340 -0.000 0.000 0.301 166 Q C -0.543 175.441 176.000 -0.027 0.000 1.337 166 Q CA -0.304 55.483 55.803 -0.026 0.000 1.083 166 Q CB 0.261 28.957 28.738 -0.071 0.000 1.477 166 Q HN 0.524 nan 8.270 nan 0.000 0.537 167 D N -0.401 120.032 120.400 0.055 0.000 2.663 167 D HA 0.102 4.742 4.640 -0.000 0.000 0.233 167 D C 0.220 176.573 176.300 0.090 0.000 1.240 167 D CA -0.520 53.539 54.000 0.098 0.000 0.774 167 D CB 1.432 42.399 40.800 0.277 0.000 1.443 167 D HN -0.067 nan 8.370 nan 0.000 0.441 168 K N 0.465 120.910 120.400 0.074 0.000 2.074 168 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 168 K C 0.583 177.220 176.600 0.061 0.000 1.048 168 K CA 1.559 57.879 56.287 0.055 0.000 0.926 168 K CB -0.211 32.316 32.500 0.044 0.000 0.713 168 K HN 0.537 nan 8.250 nan 0.000 0.444 169 N N -2.254 116.502 118.700 0.093 0.000 3.020 169 N HA 0.188 4.928 4.740 -0.000 0.000 0.248 169 N C -0.906 174.659 175.510 0.092 0.000 1.480 169 N CA -0.769 52.328 53.050 0.077 0.000 0.874 169 N CB 0.699 39.232 38.487 0.077 0.000 1.433 169 N HN -0.173 nan 8.380 nan 0.000 0.530 170 L N -0.205 121.010 121.223 -0.012 0.000 3.154 170 L HA 0.333 4.673 4.340 -0.000 0.000 0.266 170 L C -0.771 175.886 176.870 -0.356 0.000 1.300 170 L CA -0.292 54.413 54.840 -0.225 0.000 1.028 170 L CB -0.106 41.788 42.059 -0.275 0.000 1.412 170 L HN 0.583 nan 8.230 nan 0.000 0.564 171 Y N 2.268 122.454 120.300 -0.189 0.000 2.735 171 Y HA 0.292 4.842 4.550 -0.000 0.000 0.354 171 Y C -0.316 175.445 175.900 -0.231 0.000 1.288 171 Y CA -1.024 56.932 58.100 -0.241 0.000 1.836 171 Y CB -0.334 38.015 38.460 -0.186 0.000 1.920 171 Y HN 0.190 nan 8.280 nan 0.000 0.438 172 F N -0.354 119.346 119.950 -0.416 0.000 2.654 172 F HA 0.621 5.148 4.527 -0.000 0.000 0.308 172 F C -1.864 173.529 175.800 -0.678 0.000 1.108 172 F CA -2.189 55.505 58.000 -0.511 0.000 0.957 172 F CB 0.593 39.440 39.000 -0.254 0.000 1.309 172 F HN -0.195 nan 8.300 nan 0.000 0.446 173 F N 1.113 120.826 119.950 -0.395 0.000 2.371 173 F HA 0.682 5.209 4.527 -0.000 0.000 0.329 173 F C 0.494 175.992 175.800 -0.504 0.000 1.107 173 F CA -0.663 56.916 58.000 -0.702 0.000 1.137 173 F CB 1.168 39.385 39.000 -1.305 0.000 1.214 173 F HN 0.689 nan 8.300 nan 0.000 0.536 174 C N 0.000 119.303 119.300 0.005 0.000 2.653 174 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 174 C CA 0.000 59.107 59.018 0.148 0.000 1.963 174 C CB 0.000 27.825 27.740 0.142 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568