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 1tu1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHMTLYRLHE ADLEIPDAWQ DQSINIFKLP ASGPAREASF VISRDASQGD DATA SEQUENCE APFADYVARQ LENAEKQLPG FKLHKRWDIN IHGHAAVLLD YQWQREGRDL DATA SEQUENCE MLRQVFIERR PAVLITTLTT TPADLPHHEP AWKQAMQTLV PRPT 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 -1 G C 0.000 174.938 174.900 0.064 0.000 0.946 -1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 0 H N 1.412 120.450 119.070 -0.053 0.000 2.572 0 H HA 0.545 5.102 4.556 0.002 0.000 0.248 0 H C -0.217 175.056 175.328 -0.092 0.000 1.397 0 H CA -0.644 55.370 56.048 -0.056 0.000 1.319 0 H CB 0.498 30.234 29.762 -0.042 0.000 1.452 0 H HN 0.421 nan 8.280 nan 0.000 0.535 1 M N -0.331 119.280 119.600 0.018 0.000 2.716 1 M HA 0.593 5.075 4.480 0.004 0.000 0.278 1 M C -0.812 175.462 176.300 -0.043 0.000 1.281 1 M CA -0.881 54.379 55.300 -0.066 0.000 0.814 1 M CB 1.723 34.248 32.600 -0.125 0.000 1.719 1 M HN -0.070 nan 8.290 nan 0.000 0.457 2 T N 1.156 115.681 114.554 -0.049 0.000 2.933 2 T HA 0.632 4.984 4.350 0.004 0.000 0.305 2 T C -1.484 173.228 174.700 0.019 0.000 1.092 2 T CA -0.601 61.494 62.100 -0.008 0.000 1.008 2 T CB 1.744 70.618 68.868 0.010 0.000 1.102 2 T HN 0.804 nan 8.240 nan 0.000 0.469 3 L N 3.770 125.008 121.223 0.026 0.000 2.500 3 L HA 0.345 4.687 4.340 0.004 0.000 0.272 3 L C -0.968 175.956 176.870 0.091 0.000 1.149 3 L CA -0.036 54.830 54.840 0.043 0.000 0.897 3 L CB -0.538 41.529 42.059 0.013 0.000 1.178 3 L HN 0.677 nan 8.230 nan 0.000 0.473 4 Y N 5.752 126.043 120.300 -0.015 0.000 2.335 4 Y HA 0.491 5.043 4.550 0.004 0.000 0.338 4 Y C -0.131 175.776 175.900 0.013 0.000 0.977 4 Y CA -0.739 57.363 58.100 0.003 0.000 1.114 4 Y CB 0.751 39.218 38.460 0.012 0.000 1.182 4 Y HN 0.695 nan 8.280 nan 0.000 0.463 5 R N 7.972 128.156 120.500 -0.527 0.000 2.294 5 R HA 0.638 4.980 4.340 0.004 0.000 0.319 5 R C -1.651 174.416 176.300 -0.390 0.000 0.984 5 R CA -0.536 55.376 56.100 -0.315 0.000 0.861 5 R CB 0.534 30.705 30.300 -0.214 0.000 1.104 5 R HN 0.871 nan 8.270 nan 0.000 0.451 6 L N 0.268 121.433 121.223 -0.098 0.000 2.230 6 L HA 0.535 4.878 4.340 0.004 0.000 0.255 6 L C 0.849 177.765 176.870 0.077 0.000 1.039 6 L CA -1.074 53.779 54.840 0.023 0.000 0.846 6 L CB 1.029 43.178 42.059 0.150 0.000 1.419 6 L HN 0.602 nan 8.230 nan 0.000 0.435 7 H N -0.372 118.713 119.070 0.026 0.000 2.423 7 H HA -0.008 4.550 4.556 0.003 0.000 0.297 7 H C 1.118 176.464 175.328 0.029 0.000 1.075 7 H CA 2.351 58.419 56.048 0.032 0.000 1.342 7 H CB 0.407 30.206 29.762 0.063 0.000 1.395 7 H HN 0.815 nan 8.280 nan 0.000 0.530 8 E N -0.849 119.346 120.200 -0.008 0.000 2.476 8 E HA 0.463 4.816 4.350 0.004 0.000 0.199 8 E C -0.170 176.413 176.600 -0.028 0.000 1.021 8 E CA 0.385 56.750 56.400 -0.057 0.000 0.907 8 E CB 1.300 31.011 29.700 0.017 0.000 0.974 8 E HN 0.441 nan 8.360 nan 0.000 0.489 9 A N 0.138 122.958 122.820 0.000 0.000 2.515 9 A HA 0.467 4.790 4.320 0.004 0.000 0.292 9 A C -1.811 175.791 177.584 0.030 0.000 1.065 9 A CA -0.960 51.086 52.037 0.016 0.000 0.641 9 A CB 0.981 20.004 19.000 0.039 0.000 1.306 9 A HN -0.022 nan 8.150 nan 0.000 0.441 10 D N 0.210 120.629 120.400 0.032 0.000 2.575 10 D HA 0.723 5.365 4.640 0.004 0.000 0.236 10 D C -0.829 175.510 176.300 0.065 0.000 1.075 10 D CA -0.049 53.978 54.000 0.045 0.000 0.860 10 D CB 2.408 43.217 40.800 0.014 0.000 1.475 10 D HN 0.930 nan 8.370 nan 0.000 0.474 11 L N -2.413 118.869 121.223 0.099 0.000 2.568 11 L HA 0.573 4.916 4.340 0.004 0.000 0.257 11 L C -1.163 175.741 176.870 0.057 0.000 1.024 11 L CA -0.972 53.909 54.840 0.068 0.000 0.854 11 L CB 2.410 44.511 42.059 0.072 0.000 1.460 11 L HN 0.087 nan 8.230 nan 0.000 0.409 12 E N 2.394 122.590 120.200 -0.006 0.000 2.229 12 E HA 0.459 4.812 4.350 0.004 0.000 0.283 12 E C -0.930 175.579 176.600 -0.153 0.000 1.030 12 E CA -0.604 55.765 56.400 -0.052 0.000 0.836 12 E CB 1.871 31.531 29.700 -0.068 0.000 1.068 12 E HN 0.311 nan 8.360 nan 0.000 0.401 13 I N 5.025 125.487 120.570 -0.181 0.000 2.354 13 I HA 0.248 4.420 4.170 0.004 0.000 0.292 13 I C -2.276 173.551 176.117 -0.485 0.000 0.989 13 I CA -3.042 58.016 61.300 -0.403 0.000 1.188 13 I CB 1.123 38.981 38.000 -0.236 0.000 1.342 13 I HN 0.164 nan 8.210 nan 0.000 0.457 14 P HA 0.028 nan 4.420 nan 0.000 0.262 14 P C 0.334 177.433 177.300 -0.335 0.000 1.182 14 P CA 0.112 62.841 63.100 -0.618 0.000 0.761 14 P CB 0.698 31.844 31.700 -0.922 0.000 0.795 15 D N 2.980 123.304 120.400 -0.127 0.000 2.218 15 D HA -0.153 4.489 4.640 0.004 0.000 0.204 15 D C 1.753 178.074 176.300 0.035 0.000 0.976 15 D CA 1.385 55.365 54.000 -0.033 0.000 0.853 15 D CB -0.332 40.450 40.800 -0.030 0.000 0.939 15 D HN 0.382 nan 8.370 nan 0.000 0.481 16 A N 0.478 123.339 122.820 0.068 0.000 2.066 16 A HA -0.084 4.238 4.320 0.004 0.000 0.218 16 A C 0.460 178.214 177.584 0.285 0.000 1.157 16 A CA 0.179 52.311 52.037 0.158 0.000 0.670 16 A CB -0.404 18.703 19.000 0.179 0.000 0.804 16 A HN 0.080 nan 8.150 nan 0.000 0.453 17 W N 0.825 122.121 121.300 -0.007 0.000 2.190 17 W HA 0.432 5.094 4.660 0.002 0.000 0.330 17 W C 0.236 176.739 176.519 -0.028 0.000 1.299 17 W CA -0.741 56.590 57.345 -0.025 0.000 1.215 17 W CB -0.017 29.415 29.460 -0.047 0.000 1.147 17 W HN 0.278 nan 8.180 nan 0.000 0.563 18 Q N 1.793 121.687 119.800 0.155 0.000 2.314 18 Q HA 0.117 4.460 4.340 0.004 0.000 0.259 18 Q C -0.546 175.486 176.000 0.053 0.000 0.951 18 Q CA -0.702 55.150 55.803 0.081 0.000 0.909 18 Q CB 1.356 30.118 28.738 0.041 0.000 1.236 18 Q HN 0.218 nan 8.270 nan 0.000 0.444 19 D N 2.250 122.682 120.400 0.053 0.000 2.317 19 D HA 0.027 4.669 4.640 0.004 0.000 0.252 19 D C -0.272 176.045 176.300 0.029 0.000 1.174 19 D CA 0.246 54.264 54.000 0.029 0.000 0.866 19 D CB 0.830 41.658 40.800 0.048 0.000 1.127 19 D HN 0.452 nan 8.370 nan 0.000 0.467 20 Q N 1.689 121.496 119.800 0.012 0.000 2.110 20 Q HA 0.197 4.539 4.340 0.004 0.000 0.232 20 Q C -0.229 175.780 176.000 0.015 0.000 0.810 20 Q CA -0.422 55.389 55.803 0.013 0.000 1.083 20 Q CB 0.787 29.523 28.738 -0.004 0.000 1.193 20 Q HN 0.301 nan 8.270 nan 0.000 0.471 21 S N 2.129 117.848 115.700 0.032 0.000 2.560 21 S HA 0.216 4.688 4.470 0.004 0.000 0.284 21 S C 0.234 174.853 174.600 0.031 0.000 1.327 21 S CA 0.058 58.285 58.200 0.044 0.000 1.055 21 S CB 0.195 63.461 63.200 0.111 0.000 0.868 21 S HN 0.353 nan 8.310 nan 0.000 0.506 22 I N 0.513 121.087 120.570 0.006 0.000 2.478 22 I HA 0.509 4.681 4.170 0.004 0.000 0.287 22 I C -0.776 175.306 176.117 -0.058 0.000 1.042 22 I CA -0.937 60.349 61.300 -0.025 0.000 1.067 22 I CB 1.577 39.556 38.000 -0.036 0.000 1.233 22 I HN 0.294 nan 8.210 nan 0.000 0.431 23 N N 7.195 125.853 118.700 -0.071 0.000 2.455 23 N HA 0.574 5.316 4.740 0.004 0.000 0.280 23 N C -0.889 174.462 175.510 -0.265 0.000 1.055 23 N CA -0.214 52.742 53.050 -0.157 0.000 0.961 23 N CB 2.557 41.041 38.487 -0.005 0.000 1.121 23 N HN 0.593 nan 8.380 nan 0.000 0.476 24 I N 2.577 122.848 120.570 -0.498 0.000 2.466 24 I HA 0.400 4.572 4.170 0.004 0.000 0.289 24 I C -1.080 174.646 176.117 -0.652 0.000 1.026 24 I CA -0.624 60.454 61.300 -0.370 0.000 1.078 24 I CB 1.028 38.902 38.000 -0.210 0.000 1.249 24 I HN 0.247 nan 8.210 nan 0.000 0.429 25 F N 5.155 125.146 119.950 0.068 0.000 2.529 25 F HA 0.503 5.032 4.527 0.004 0.000 0.320 25 F C -0.120 175.735 175.800 0.092 0.000 1.118 25 F CA -0.947 57.116 58.000 0.106 0.000 0.915 25 F CB 1.678 40.797 39.000 0.198 0.000 1.161 25 F HN 0.151 nan 8.300 nan 0.000 0.445 26 K N 4.675 125.201 120.400 0.209 0.000 2.265 26 K HA 0.481 4.803 4.320 0.004 0.000 0.267 26 K C -0.723 175.949 176.600 0.121 0.000 0.994 26 K CA -0.419 55.941 56.287 0.121 0.000 0.860 26 K CB 1.721 34.261 32.500 0.067 0.000 1.099 26 K HN 0.611 nan 8.250 nan 0.000 0.448 27 L N 5.295 126.558 121.223 0.067 0.000 2.278 27 L HA 0.263 4.606 4.340 0.004 0.000 0.287 27 L C -1.935 175.004 176.870 0.115 0.000 1.072 27 L CA -2.065 52.816 54.840 0.068 0.000 0.819 27 L CB 0.583 42.627 42.059 -0.025 0.000 1.176 27 L HN 0.188 nan 8.230 nan 0.000 0.435 28 P HA 0.014 nan 4.420 nan 0.000 0.266 28 P C -0.057 177.353 177.300 0.184 0.000 1.195 28 P CA -0.152 63.028 63.100 0.134 0.000 0.768 28 P CB 0.702 32.467 31.700 0.109 0.000 0.838 29 A N 2.825 125.713 122.820 0.112 0.000 2.536 29 A HA 0.304 4.626 4.320 0.004 0.000 0.234 29 A C 0.519 178.110 177.584 0.011 0.000 1.076 29 A CA 0.591 52.662 52.037 0.057 0.000 0.769 29 A CB -0.371 18.640 19.000 0.018 0.000 1.020 29 A HN 0.516 nan 8.150 nan 0.000 0.508 30 S N 0.292 115.925 115.700 -0.112 0.000 2.614 30 S HA 0.545 5.017 4.470 0.004 0.000 0.259 30 S C 0.350 174.843 174.600 -0.177 0.000 1.118 30 S CA 0.800 58.937 58.200 -0.105 0.000 1.065 30 S CB -0.095 63.101 63.200 -0.008 0.000 1.121 30 S HN 2.787 nan 8.310 nan 0.000 0.458 31 G N 6.547 115.295 108.800 -0.087 0.000 2.565 31 G HA2 -0.248 3.714 3.960 0.004 0.000 0.295 31 G HA3 -0.248 3.714 3.960 0.004 0.000 0.295 31 G C -1.300 173.545 174.900 -0.092 0.000 1.165 31 G CA 0.374 45.427 45.100 -0.078 0.000 0.977 31 G HN 0.707 nan 8.290 nan 0.000 0.546 32 P HA 0.481 nan 4.420 nan 0.000 0.245 32 P C 0.670 177.894 177.300 -0.126 0.000 1.203 32 P CA 1.337 64.382 63.100 -0.091 0.000 0.792 32 P CB -0.013 31.646 31.700 -0.068 0.000 0.997 33 A N 1.454 124.133 122.820 -0.236 0.000 2.454 33 A HA 0.270 4.592 4.320 0.004 0.000 0.260 33 A C 0.644 178.142 177.584 -0.144 0.000 1.106 33 A CA -0.368 51.499 52.037 -0.283 0.000 0.780 33 A CB 0.100 18.651 19.000 -0.750 0.000 1.044 33 A HN 0.051 nan 8.150 nan 0.000 0.498 34 R N 1.504 121.992 120.500 -0.021 0.000 2.583 34 R HA 0.203 4.545 4.340 0.004 0.000 0.268 34 R C 0.159 176.545 176.300 0.143 0.000 1.101 34 R CA -0.605 55.516 56.100 0.034 0.000 1.180 34 R CB 0.621 30.930 30.300 0.015 0.000 1.128 34 R HN 0.884 nan 8.270 nan 0.000 0.568 35 E N 0.360 120.607 120.200 0.079 0.000 2.414 35 E HA 0.143 4.495 4.350 0.004 0.000 0.263 35 E C -0.902 175.679 176.600 -0.033 0.000 1.000 35 E CA -0.185 56.249 56.400 0.057 0.000 0.914 35 E CB 0.744 30.462 29.700 0.030 0.000 0.948 35 E HN 0.560 nan 8.360 nan 0.000 0.444 36 A N 3.292 125.977 122.820 -0.225 0.000 2.288 36 A HA 0.615 4.937 4.320 0.004 0.000 0.328 36 A C -0.693 176.815 177.584 -0.126 0.000 1.123 36 A CA -0.373 51.490 52.037 -0.290 0.000 0.861 36 A CB 1.493 20.068 19.000 -0.709 0.000 1.272 36 A HN 0.657 nan 8.150 nan 0.000 0.490 37 S N -0.643 115.024 115.700 -0.055 0.000 2.536 37 S HA 0.750 5.222 4.470 0.004 0.000 0.298 37 S C -1.121 173.573 174.600 0.156 0.000 1.083 37 S CA -0.424 57.807 58.200 0.051 0.000 0.995 37 S CB 1.306 64.522 63.200 0.027 0.000 1.058 37 S HN 1.199 nan 8.310 nan 0.000 0.488 38 F N 2.627 122.626 119.950 0.082 0.000 2.499 38 F HA 0.704 5.233 4.527 0.004 0.000 0.333 38 F C -1.502 174.419 175.800 0.200 0.000 1.138 38 F CA -0.829 57.259 58.000 0.146 0.000 0.945 38 F CB 1.396 40.513 39.000 0.195 0.000 1.181 38 F HN 0.552 nan 8.300 nan 0.000 0.435 39 V N 7.506 127.198 119.914 -0.370 0.000 2.588 39 V HA 0.475 4.597 4.120 0.004 0.000 0.304 39 V C -0.205 175.646 176.094 -0.404 0.000 1.042 39 V CA -0.772 61.362 62.300 -0.276 0.000 0.877 39 V CB 2.015 33.759 31.823 -0.131 0.000 0.996 39 V HN 0.599 nan 8.190 nan 0.000 0.425 40 I N 4.499 124.906 120.570 -0.271 0.000 2.339 40 I HA 0.604 4.777 4.170 0.004 0.000 0.290 40 I C 0.279 176.342 176.117 -0.090 0.000 0.994 40 I CA 0.021 61.208 61.300 -0.190 0.000 1.191 40 I CB 1.784 39.723 38.000 -0.101 0.000 1.343 40 I HN 0.755 nan 8.210 nan 0.000 0.458 41 S N 5.773 121.432 115.700 -0.068 0.000 2.671 41 S HA 0.846 5.319 4.470 0.004 0.000 0.299 41 S C -0.619 173.991 174.600 0.017 0.000 1.116 41 S CA -1.097 57.093 58.200 -0.017 0.000 0.912 41 S CB 2.320 65.511 63.200 -0.014 0.000 1.130 41 S HN 0.524 nan 8.310 nan 0.000 0.501 42 R N 0.241 120.768 120.500 0.046 0.000 2.750 42 R HA 0.732 5.074 4.340 0.004 0.000 0.281 42 R C -1.774 174.580 176.300 0.089 0.000 0.972 42 R CA -0.523 55.617 56.100 0.067 0.000 0.912 42 R CB 1.392 31.733 30.300 0.069 0.000 1.187 42 R HN 0.726 nan 8.270 nan 0.000 0.464 43 D N 0.930 121.392 120.400 0.103 0.000 2.476 43 D HA 0.328 4.970 4.640 0.004 0.000 0.251 43 D C -0.562 175.780 176.300 0.071 0.000 1.291 43 D CA -0.437 53.642 54.000 0.132 0.000 0.939 43 D CB 1.764 42.723 40.800 0.265 0.000 1.221 43 D HN 0.586 nan 8.370 nan 0.000 0.567 44 A N 2.482 125.343 122.820 0.067 0.000 2.337 44 A HA 0.109 4.432 4.320 0.004 0.000 0.227 44 A C 1.528 179.143 177.584 0.051 0.000 1.259 44 A CA 0.464 52.527 52.037 0.042 0.000 0.870 44 A CB -0.239 18.788 19.000 0.046 0.000 0.927 44 A HN 0.436 nan 8.150 nan 0.000 0.497 45 S N -1.035 114.720 115.700 0.091 0.000 2.593 45 S HA -0.105 4.367 4.470 0.004 0.000 0.217 45 S C 1.698 176.382 174.600 0.139 0.000 0.966 45 S CA 0.704 58.978 58.200 0.123 0.000 0.914 45 S CB -0.207 63.096 63.200 0.171 0.000 0.776 45 S HN 0.684 nan 8.310 nan 0.000 0.523 46 Q N 1.871 121.707 119.800 0.061 0.000 2.050 46 Q HA 0.123 4.465 4.340 0.004 0.000 0.202 46 Q C 1.582 177.625 176.000 0.072 0.000 0.980 46 Q CA 1.434 57.271 55.803 0.058 0.000 0.840 46 Q CB -0.935 27.721 28.738 -0.137 0.000 0.898 46 Q HN 0.687 nan 8.270 nan 0.000 0.424 47 G N 0.750 109.572 108.800 0.037 0.000 2.611 47 G HA2 -0.341 3.621 3.960 0.004 0.000 0.301 47 G HA3 -0.341 3.621 3.960 0.004 0.000 0.301 47 G C -0.049 174.871 174.900 0.033 0.000 1.233 47 G CA 0.340 45.460 45.100 0.034 0.000 0.993 47 G HN 0.542 nan 8.290 nan 0.000 0.553 48 D N 1.970 122.391 120.400 0.035 0.000 2.342 48 D HA 0.493 5.135 4.640 0.004 0.000 0.221 48 D C 1.321 177.648 176.300 0.046 0.000 1.101 48 D CA 0.814 54.833 54.000 0.033 0.000 0.837 48 D CB -0.012 40.802 40.800 0.023 0.000 0.938 48 D HN 0.815 nan 8.370 nan 0.000 0.508 49 A N 1.689 124.546 122.820 0.062 0.000 2.445 49 A HA 0.373 4.695 4.320 0.004 0.000 0.242 49 A C -2.168 175.476 177.584 0.100 0.000 1.075 49 A CA -0.892 51.190 52.037 0.075 0.000 0.777 49 A CB -0.025 19.028 19.000 0.088 0.000 1.013 49 A HN -0.083 nan 8.150 nan 0.000 0.493 50 P HA -0.006 nan 4.420 nan 0.000 0.266 50 P C 0.522 177.933 177.300 0.185 0.000 1.195 50 P CA -0.027 63.144 63.100 0.119 0.000 0.768 50 P CB 0.199 31.945 31.700 0.078 0.000 0.838 51 F N 4.099 124.086 119.950 0.062 0.000 2.161 51 F HA -0.233 4.296 4.527 0.003 0.000 0.300 51 F C 2.071 177.944 175.800 0.122 0.000 1.089 51 F CA 1.980 60.039 58.000 0.099 0.000 1.282 51 F CB -0.859 38.184 39.000 0.072 0.000 1.010 51 F HN 0.362 nan 8.300 nan 0.000 0.485 52 A N -0.066 122.759 122.820 0.008 0.000 1.902 52 A HA -0.200 4.122 4.320 0.004 0.000 0.217 52 A C 1.981 179.483 177.584 -0.137 0.000 1.181 52 A CA 2.021 53.994 52.037 -0.107 0.000 0.623 52 A CB -0.953 18.042 19.000 -0.009 0.000 0.818 52 A HN 0.409 nan 8.150 nan 0.000 0.443 53 D N -1.791 118.574 120.400 -0.057 0.000 2.144 53 D HA -0.129 4.513 4.640 0.004 0.000 0.200 53 D C 1.663 177.898 176.300 -0.109 0.000 0.978 53 D CA 1.483 55.443 54.000 -0.067 0.000 0.833 53 D CB -0.514 40.279 40.800 -0.012 0.000 0.961 53 D HN 0.639 nan 8.370 nan 0.000 0.470 54 Y N 1.597 121.795 120.300 -0.170 0.000 2.128 54 Y HA -0.251 4.301 4.550 0.003 0.000 0.284 54 Y C 2.111 177.806 175.900 -0.343 0.000 1.154 54 Y CA 1.358 59.344 58.100 -0.189 0.000 1.149 54 Y CB -0.384 38.025 38.460 -0.085 0.000 0.976 54 Y HN -0.186 nan 8.280 nan 0.000 0.505 55 V N 0.773 120.341 119.914 -0.577 0.000 2.407 55 V HA -0.308 3.814 4.120 0.004 0.000 0.248 55 V C 2.721 178.473 176.094 -0.570 0.000 1.055 55 V CA 1.720 63.569 62.300 -0.751 0.000 1.049 55 V CB -1.606 29.810 31.823 -0.678 0.000 0.662 55 V HN 0.608 nan 8.190 nan 0.000 0.455 56 A N 0.156 122.745 122.820 -0.384 0.000 1.933 56 A HA -0.263 4.059 4.320 0.004 0.000 0.218 56 A C 2.413 179.809 177.584 -0.313 0.000 1.175 56 A CA 2.083 53.951 52.037 -0.280 0.000 0.628 56 A CB -0.559 18.330 19.000 -0.185 0.000 0.814 56 A HN 0.509 nan 8.150 nan 0.000 0.444 57 R N -0.909 119.377 120.500 -0.357 0.000 2.075 57 R HA -0.157 4.185 4.340 0.004 0.000 0.232 57 R C 2.194 178.250 176.300 -0.407 0.000 1.126 57 R CA 1.530 57.429 56.100 -0.335 0.000 0.963 57 R CB -0.227 29.895 30.300 -0.297 0.000 0.858 57 R HN 0.472 nan 8.270 nan 0.000 0.435 58 Q N 0.683 120.135 119.800 -0.580 0.000 2.096 58 Q HA -0.179 4.163 4.340 0.004 0.000 0.204 58 Q C 2.260 177.995 176.000 -0.442 0.000 0.982 58 Q CA 1.353 56.837 55.803 -0.532 0.000 0.850 58 Q CB -0.359 27.915 28.738 -0.772 0.000 0.901 58 Q HN 0.410 nan 8.270 nan 0.000 0.422 59 L N 0.566 121.530 121.223 -0.432 0.000 2.046 59 L HA -0.194 4.148 4.340 0.004 0.000 0.208 59 L C 2.529 179.136 176.870 -0.439 0.000 1.077 59 L CA 1.264 55.868 54.840 -0.395 0.000 0.747 59 L CB -0.244 41.664 42.059 -0.251 0.000 0.896 59 L HN 0.307 nan 8.230 nan 0.000 0.432 60 E N -0.152 119.846 120.200 -0.337 0.000 2.077 60 E HA -0.229 4.124 4.350 0.004 0.000 0.193 60 E C 1.859 178.269 176.600 -0.317 0.000 0.989 60 E CA 1.162 57.390 56.400 -0.286 0.000 0.800 60 E CB 0.150 29.722 29.700 -0.212 0.000 0.746 60 E HN 0.441 nan 8.360 nan 0.000 0.452 61 N N 0.476 118.982 118.700 -0.324 0.000 2.166 61 N HA -0.151 4.591 4.740 0.004 0.000 0.186 61 N C 1.557 176.828 175.510 -0.399 0.000 1.019 61 N CA 1.337 54.208 53.050 -0.299 0.000 0.856 61 N CB -0.408 37.927 38.487 -0.254 0.000 0.993 61 N HN 0.238 nan 8.380 nan 0.000 0.426 62 A N 1.094 123.562 122.820 -0.587 0.000 1.897 62 A HA -0.085 4.237 4.320 0.004 0.000 0.215 62 A C 2.087 179.030 177.584 -1.068 0.000 1.181 62 A CA 1.180 52.693 52.037 -0.874 0.000 0.620 62 A CB -0.421 17.846 19.000 -1.221 0.000 0.821 62 A HN 0.300 nan 8.150 nan 0.000 0.443 63 E N -0.198 119.381 120.200 -1.036 0.000 2.110 63 E HA -0.167 4.185 4.350 0.004 0.000 0.193 63 E C 1.911 178.352 176.600 -0.266 0.000 0.988 63 E CA 1.394 57.440 56.400 -0.590 0.000 0.804 63 E CB -0.087 29.417 29.700 -0.328 0.000 0.745 63 E HN 0.564 nan 8.360 nan 0.000 0.458 64 K N -0.056 120.188 120.400 -0.260 0.000 2.262 64 K HA 0.006 4.328 4.320 0.004 0.000 0.200 64 K C 1.812 178.336 176.600 -0.125 0.000 1.049 64 K CA 0.629 56.825 56.287 -0.151 0.000 0.979 64 K CB 0.296 32.712 32.500 -0.140 0.000 0.773 64 K HN 0.048 nan 8.250 nan 0.000 0.474 65 Q N -0.178 119.516 119.800 -0.177 0.000 2.316 65 Q HA 0.216 4.558 4.340 0.004 0.000 0.235 65 Q C -0.288 175.634 176.000 -0.131 0.000 0.863 65 Q CA -0.021 55.697 55.803 -0.142 0.000 0.939 65 Q CB 0.894 29.529 28.738 -0.170 0.000 1.108 65 Q HN 0.122 nan 8.270 nan 0.000 0.522 66 L N 2.813 123.944 121.223 -0.153 0.000 2.277 66 L HA 0.429 4.771 4.340 0.004 0.000 0.284 66 L C -2.378 174.629 176.870 0.228 0.000 1.028 66 L CA -2.141 52.658 54.840 -0.069 0.000 0.835 66 L CB 0.854 42.723 42.059 -0.317 0.000 1.215 66 L HN -0.218 nan 8.230 nan 0.000 0.425 67 P HA 0.005 nan 4.420 nan 0.000 0.262 67 P C 0.921 178.428 177.300 0.345 0.000 1.182 67 P CA 0.666 63.932 63.100 0.277 0.000 0.761 67 P CB 0.711 32.559 31.700 0.246 0.000 0.795 68 G N 2.378 111.331 108.800 0.255 0.000 2.155 68 G HA2 -0.306 3.656 3.960 0.004 0.000 0.257 68 G HA3 -0.306 3.656 3.960 0.004 0.000 0.257 68 G C 0.096 175.171 174.900 0.291 0.000 0.983 68 G CA -0.372 44.865 45.100 0.228 0.000 0.676 68 G HN 0.565 nan 8.290 nan 0.000 0.528 69 F N 1.293 121.367 119.950 0.208 0.000 2.608 69 F HA 0.495 5.025 4.527 0.004 0.000 0.380 69 F C 0.571 176.470 175.800 0.165 0.000 1.083 69 F CA 0.678 58.802 58.000 0.206 0.000 1.266 69 F CB 0.573 39.613 39.000 0.067 0.000 1.076 69 F HN 0.148 nan 8.300 nan 0.000 0.574 70 K N 7.332 127.328 120.400 -0.674 0.000 2.615 70 K HA 0.352 4.674 4.320 0.004 0.000 0.249 70 K C -1.989 174.309 176.600 -0.502 0.000 0.977 70 K CA -0.993 55.017 56.287 -0.463 0.000 0.833 70 K CB 1.267 33.726 32.500 -0.070 0.000 1.208 70 K HN 0.694 nan 8.250 nan 0.000 0.443 71 L N 5.169 126.134 121.223 -0.430 0.000 2.315 71 L HA 0.255 4.597 4.340 0.004 0.000 0.283 71 L C 0.538 177.503 176.870 0.158 0.000 1.089 71 L CA 0.455 55.246 54.840 -0.081 0.000 0.833 71 L CB 0.411 42.502 42.059 0.053 0.000 1.170 71 L HN 0.746 nan 8.230 nan 0.000 0.442 72 H N 3.241 122.325 119.070 0.025 0.000 2.294 72 H HA 0.226 4.785 4.556 0.004 0.000 0.306 72 H C 0.112 175.473 175.328 0.056 0.000 1.065 72 H CA 1.091 57.165 56.048 0.044 0.000 1.343 72 H CB 0.104 29.911 29.762 0.075 0.000 1.396 72 H HN 0.544 nan 8.280 nan 0.000 0.506 73 K N -0.298 120.262 120.400 0.267 0.000 2.557 73 K HA 0.310 4.632 4.320 0.004 0.000 0.257 73 K C -1.296 175.449 176.600 0.243 0.000 0.933 73 K CA -0.723 55.651 56.287 0.144 0.000 0.820 73 K CB 2.308 34.851 32.500 0.071 0.000 1.330 73 K HN 0.099 nan 8.250 nan 0.000 0.432 74 R N 3.287 123.848 120.500 0.102 0.000 2.514 74 R HA 0.497 4.839 4.340 0.004 0.000 0.301 74 R C -1.663 174.730 176.300 0.155 0.000 0.962 74 R CA -0.489 55.753 56.100 0.236 0.000 0.882 74 R CB 0.825 31.217 30.300 0.155 0.000 1.143 74 R HN 0.449 nan 8.270 nan 0.000 0.452 75 W N 3.048 124.437 121.300 0.149 0.000 2.715 75 W HA 0.341 5.003 4.660 0.003 0.000 0.331 75 W C -1.143 175.464 176.519 0.146 0.000 1.031 75 W CA -0.896 56.531 57.345 0.137 0.000 1.237 75 W CB 1.439 30.988 29.460 0.148 0.000 1.378 75 W HN 0.386 nan 8.180 nan 0.000 0.454 76 D N 4.400 124.993 120.400 0.322 0.000 2.313 76 D HA 0.472 5.114 4.640 0.004 0.000 0.239 76 D C 0.167 176.613 176.300 0.244 0.000 1.142 76 D CA -0.039 54.114 54.000 0.255 0.000 0.847 76 D CB 0.943 41.851 40.800 0.180 0.000 1.082 76 D HN 0.459 nan 8.370 nan 0.000 0.480 77 I N -0.941 119.771 120.570 0.236 0.000 3.174 77 I HA 0.536 4.708 4.170 0.004 0.000 0.313 77 I C -0.844 175.361 176.117 0.148 0.000 1.155 77 I CA -1.047 60.361 61.300 0.179 0.000 0.977 77 I CB 2.726 40.821 38.000 0.159 0.000 1.248 77 I HN -0.016 nan 8.210 nan 0.000 0.453 78 N N 3.112 121.869 118.700 0.096 0.000 2.372 78 N HA 0.517 5.259 4.740 0.004 0.000 0.285 78 N C -1.692 173.837 175.510 0.032 0.000 1.008 78 N CA -0.464 52.631 53.050 0.074 0.000 0.880 78 N CB 2.035 40.553 38.487 0.051 0.000 1.239 78 N HN 0.682 nan 8.380 nan 0.000 0.484 79 I N 4.083 124.689 120.570 0.061 0.000 2.405 79 I HA 0.188 4.361 4.170 0.004 0.000 0.280 79 I C 0.114 176.303 176.117 0.120 0.000 1.027 79 I CA -0.571 60.740 61.300 0.018 0.000 1.161 79 I CB 0.481 38.506 38.000 0.042 0.000 1.300 79 I HN 0.611 nan 8.210 nan 0.000 0.463 80 H N 4.713 123.813 119.070 0.050 0.000 2.626 80 H HA -0.209 4.349 4.556 0.004 0.000 0.317 80 H C 1.363 176.809 175.328 0.197 0.000 1.140 80 H CA 0.956 57.052 56.048 0.081 0.000 1.134 80 H CB -1.009 28.771 29.762 0.029 0.000 1.486 80 H HN 1.132 nan 8.280 nan 0.000 0.417 81 G N -0.571 108.345 108.800 0.192 0.000 2.225 81 G HA2 -0.303 3.660 3.960 0.004 0.000 0.254 81 G HA3 -0.303 3.660 3.960 0.004 0.000 0.254 81 G C -0.039 174.895 174.900 0.056 0.000 0.988 81 G CA 0.548 45.712 45.100 0.107 0.000 0.625 81 G HN 0.691 nan 8.290 nan 0.000 0.527 82 H N 1.213 120.287 119.070 0.007 0.000 2.580 82 H HA 0.656 5.214 4.556 0.004 0.000 0.322 82 H C 0.841 176.144 175.328 -0.042 0.000 1.082 82 H CA 0.255 56.279 56.048 -0.041 0.000 1.383 82 H CB 1.271 31.008 29.762 -0.042 0.000 1.450 82 H HN 0.603 nan 8.280 nan 0.000 0.505 83 A N 2.528 125.335 122.820 -0.021 0.000 2.511 83 A HA 0.547 4.870 4.320 0.004 0.000 0.242 83 A C 0.093 177.713 177.584 0.060 0.000 1.069 83 A CA 0.430 52.479 52.037 0.020 0.000 0.763 83 A CB -0.271 18.723 19.000 -0.010 0.000 1.001 83 A HN 0.835 nan 8.150 nan 0.000 0.498 84 A N 1.828 124.826 122.820 0.297 0.000 2.572 84 A HA 0.684 5.006 4.320 0.004 0.000 0.295 84 A C -1.111 176.756 177.584 0.472 0.000 1.072 84 A CA -0.446 51.840 52.037 0.416 0.000 0.691 84 A CB 1.552 20.704 19.000 0.253 0.000 1.291 84 A HN 1.311 nan 8.150 nan 0.000 0.404 85 V N 1.815 122.043 119.914 0.523 0.000 2.531 85 V HA 0.488 4.610 4.120 0.004 0.000 0.301 85 V C -0.902 175.475 176.094 0.470 0.000 1.034 85 V CA -0.480 62.073 62.300 0.421 0.000 0.865 85 V CB 1.467 33.463 31.823 0.288 0.000 0.995 85 V HN 0.883 nan 8.190 nan 0.000 0.424 86 L N 6.715 128.182 121.223 0.407 0.000 2.275 86 L HA 0.619 4.961 4.340 0.004 0.000 0.288 86 L C -0.819 176.350 176.870 0.498 0.000 1.046 86 L CA 0.240 55.309 54.840 0.380 0.000 0.805 86 L CB 0.869 43.007 42.059 0.132 0.000 1.193 86 L HN 0.565 nan 8.230 nan 0.000 0.426 87 L N 5.067 126.587 121.223 0.495 0.000 2.319 87 L HA 0.452 4.794 4.340 0.004 0.000 0.281 87 L C -0.921 176.227 176.870 0.463 0.000 1.005 87 L CA -0.666 54.490 54.840 0.527 0.000 0.828 87 L CB 1.477 43.901 42.059 0.608 0.000 1.227 87 L HN 0.527 nan 8.230 nan 0.000 0.415 88 D N 3.946 124.587 120.400 0.401 0.000 2.313 88 D HA 0.428 5.071 4.640 0.004 0.000 0.239 88 D C -0.796 175.610 176.300 0.176 0.000 1.142 88 D CA 0.292 54.407 54.000 0.191 0.000 0.847 88 D CB 1.149 42.082 40.800 0.222 0.000 1.082 88 D HN 0.340 nan 8.370 nan 0.000 0.480 89 Y N -0.661 119.577 120.300 -0.104 0.000 2.625 89 Y HA 0.468 5.021 4.550 0.004 0.000 0.338 89 Y C -0.992 174.790 175.900 -0.196 0.000 1.123 89 Y CA -1.334 56.652 58.100 -0.191 0.000 1.046 89 Y CB 1.165 39.576 38.460 -0.081 0.000 1.299 89 Y HN 0.245 nan 8.280 nan 0.000 0.464 90 Q N 2.452 122.264 119.800 0.019 0.000 2.387 90 Q HA 0.731 5.073 4.340 0.004 0.000 0.273 90 Q C -1.529 174.702 176.000 0.385 0.000 1.089 90 Q CA -0.749 55.113 55.803 0.100 0.000 0.824 90 Q CB 3.184 31.940 28.738 0.030 0.000 1.367 90 Q HN 0.972 nan 8.270 nan 0.000 0.443 91 W N 0.300 121.670 121.300 0.117 0.000 3.018 91 W HA 0.412 5.074 4.660 0.004 0.000 0.352 91 W C -1.959 174.618 176.519 0.097 0.000 1.230 91 W CA -0.893 56.550 57.345 0.164 0.000 1.162 91 W CB 1.197 30.836 29.460 0.297 0.000 1.483 91 W HN 0.855 nan 8.180 nan 0.000 0.584 92 Q N 2.699 122.556 119.800 0.095 0.000 2.431 92 Q HA 0.338 4.680 4.340 0.004 0.000 0.249 92 Q C -0.708 175.123 176.000 -0.281 0.000 1.025 92 Q CA -0.457 55.267 55.803 -0.132 0.000 0.835 92 Q CB 1.204 29.958 28.738 0.026 0.000 1.207 92 Q HN 0.505 nan 8.270 nan 0.000 0.490 93 R N 3.617 123.710 120.500 -0.679 0.000 2.229 93 R HA 0.114 4.456 4.340 0.004 0.000 0.332 93 R C -0.499 175.650 176.300 -0.252 0.000 0.989 93 R CA 0.140 55.842 56.100 -0.663 0.000 0.842 93 R CB 0.518 30.206 30.300 -1.019 0.000 1.119 93 R HN 0.824 nan 8.270 nan 0.000 0.456 94 E N 2.782 122.930 120.200 -0.087 0.000 2.440 94 E HA -0.276 4.076 4.350 0.004 0.000 0.246 94 E C 0.464 177.033 176.600 -0.052 0.000 1.165 94 E CA 0.809 57.185 56.400 -0.040 0.000 0.726 94 E CB -0.985 28.693 29.700 -0.037 0.000 1.271 94 E HN 1.185 nan 8.360 nan 0.000 0.397 95 G N 0.062 108.829 108.800 -0.055 0.000 2.176 95 G HA2 -0.340 3.622 3.960 0.004 0.000 0.232 95 G HA3 -0.340 3.622 3.960 0.004 0.000 0.232 95 G C 0.156 175.016 174.900 -0.066 0.000 0.986 95 G CA 0.337 45.411 45.100 -0.042 0.000 0.643 95 G HN 0.491 nan 8.290 nan 0.000 0.522 96 R N -0.151 120.281 120.500 -0.114 0.000 2.795 96 R HA 0.703 5.045 4.340 0.004 0.000 0.275 96 R C -1.740 174.448 176.300 -0.185 0.000 0.981 96 R CA -0.997 55.031 56.100 -0.121 0.000 0.917 96 R CB 1.460 31.696 30.300 -0.107 0.000 1.202 96 R HN -0.038 nan 8.270 nan 0.000 0.469 97 D N 2.284 122.599 120.400 -0.143 0.000 2.264 97 D HA 0.330 4.972 4.640 0.004 0.000 0.250 97 D C -0.341 175.842 176.300 -0.194 0.000 1.113 97 D CA -0.125 53.778 54.000 -0.160 0.000 0.871 97 D CB 1.469 42.226 40.800 -0.072 0.000 1.167 97 D HN 0.327 nan 8.370 nan 0.000 0.447 98 L N 1.801 122.855 121.223 -0.282 0.000 2.346 98 L HA 0.438 4.780 4.340 0.004 0.000 0.274 98 L C -0.268 176.499 176.870 -0.171 0.000 1.007 98 L CA -1.030 53.662 54.840 -0.248 0.000 0.818 98 L CB 1.850 43.688 42.059 -0.368 0.000 1.284 98 L HN 0.137 nan 8.230 nan 0.000 0.424 99 M N 3.535 123.042 119.600 -0.154 0.000 2.180 99 M HA 0.498 4.980 4.480 0.004 0.000 0.350 99 M C -1.382 174.774 176.300 -0.241 0.000 1.125 99 M CA -0.258 54.924 55.300 -0.197 0.000 1.031 99 M CB 1.022 33.522 32.600 -0.167 0.000 1.623 99 M HN 0.271 nan 8.290 nan 0.000 0.451 100 L N 5.435 126.445 121.223 -0.356 0.000 2.346 100 L HA 0.625 4.967 4.340 0.004 0.000 0.276 100 L C -0.466 176.145 176.870 -0.431 0.000 1.006 100 L CA -0.131 54.450 54.840 -0.433 0.000 0.817 100 L CB 1.923 43.571 42.059 -0.686 0.000 1.272 100 L HN 0.584 nan 8.230 nan 0.000 0.421 101 R N 3.018 123.281 120.500 -0.394 0.000 2.371 101 R HA 0.404 4.746 4.340 0.004 0.000 0.312 101 R C -0.963 175.274 176.300 -0.104 0.000 0.980 101 R CA -0.531 55.364 56.100 -0.340 0.000 0.867 101 R CB 1.680 31.469 30.300 -0.852 0.000 1.163 101 R HN 0.543 nan 8.270 nan 0.000 0.492 102 Q N 2.842 122.672 119.800 0.050 0.000 2.341 102 Q HA 0.352 4.694 4.340 0.004 0.000 0.268 102 Q C -1.245 174.824 176.000 0.114 0.000 1.013 102 Q CA -0.631 55.206 55.803 0.056 0.000 0.798 102 Q CB 1.961 30.758 28.738 0.099 0.000 1.253 102 Q HN 0.336 nan 8.270 nan 0.000 0.457 103 V N 5.120 125.066 119.914 0.054 0.000 2.398 103 V HA 0.455 4.577 4.120 0.004 0.000 0.286 103 V C -0.731 175.358 176.094 -0.009 0.000 1.026 103 V CA -0.480 61.910 62.300 0.150 0.000 0.868 103 V CB 0.910 32.852 31.823 0.199 0.000 0.982 103 V HN 0.645 nan 8.190 nan 0.000 0.443 104 F N 5.099 125.229 119.950 0.300 0.000 2.411 104 F HA 0.617 5.146 4.527 0.003 0.000 0.352 104 F C 0.212 176.261 175.800 0.415 0.000 1.123 104 F CA -0.502 57.724 58.000 0.377 0.000 1.044 104 F CB 1.271 40.551 39.000 0.468 0.000 1.135 104 F HN 0.250 nan 8.300 nan 0.000 0.461 105 I N 2.688 123.491 120.570 0.388 0.000 2.382 105 I HA 0.193 4.365 4.170 0.004 0.000 0.286 105 I C -0.055 176.055 176.117 -0.010 0.000 1.002 105 I CA -0.718 60.687 61.300 0.175 0.000 1.135 105 I CB 1.555 39.603 38.000 0.080 0.000 1.288 105 I HN 0.604 nan 8.210 nan 0.000 0.448 106 E N 7.394 127.320 120.200 -0.456 0.000 2.417 106 E HA 0.156 4.509 4.350 0.004 0.000 0.261 106 E C -0.428 176.059 176.600 -0.188 0.000 1.000 106 E CA 0.265 56.258 56.400 -0.679 0.000 0.919 106 E CB 0.842 29.805 29.700 -1.227 0.000 0.955 106 E HN 0.493 nan 8.360 nan 0.000 0.455 107 R N 2.752 123.186 120.500 -0.110 0.000 2.692 107 R HA 0.360 4.702 4.340 0.004 0.000 0.269 107 R C -1.347 174.931 176.300 -0.035 0.000 1.030 107 R CA -0.830 55.264 56.100 -0.011 0.000 0.882 107 R CB 1.101 31.432 30.300 0.051 0.000 1.250 107 R HN 0.396 nan 8.270 nan 0.000 0.465 108 R N 1.932 122.421 120.500 -0.018 0.000 2.589 108 R HA 0.339 4.681 4.340 0.004 0.000 0.293 108 R C -1.924 174.380 176.300 0.007 0.000 0.963 108 R CA -1.982 54.110 56.100 -0.013 0.000 0.905 108 R CB 1.722 32.010 30.300 -0.020 0.000 1.144 108 R HN 0.538 nan 8.270 nan 0.000 0.459 109 P HA 0.167 nan 4.420 nan 0.000 0.255 109 P C -0.620 176.685 177.300 0.009 0.000 1.248 109 P CA 0.266 63.373 63.100 0.012 0.000 0.807 109 P CB 0.755 32.469 31.700 0.024 0.000 1.150 110 A N -0.319 122.507 122.820 0.010 0.000 2.488 110 A HA 0.477 4.799 4.320 0.004 0.000 0.298 110 A C -0.614 176.969 177.584 -0.002 0.000 1.044 110 A CA -0.567 51.475 52.037 0.008 0.000 0.693 110 A CB 1.540 20.564 19.000 0.039 0.000 1.272 110 A HN -0.158 nan 8.150 nan 0.000 0.402 111 V N 2.303 122.198 119.914 -0.031 0.000 2.599 111 V HA 0.093 4.215 4.120 0.004 0.000 0.300 111 V C 0.189 176.326 176.094 0.071 0.000 1.034 111 V CA 0.210 62.511 62.300 0.003 0.000 1.115 111 V CB 0.766 32.556 31.823 -0.053 0.000 0.934 111 V HN 0.729 nan 8.190 nan 0.000 0.485 112 L N 7.506 128.773 121.223 0.072 0.000 2.265 112 L HA 0.544 4.886 4.340 0.004 0.000 0.288 112 L C -0.305 176.600 176.870 0.059 0.000 1.058 112 L CA 0.512 55.384 54.840 0.052 0.000 0.809 112 L CB 0.723 42.795 42.059 0.021 0.000 1.179 112 L HN 0.495 nan 8.230 nan 0.000 0.429 113 I N 4.182 124.753 120.570 0.001 0.000 2.406 113 I HA 0.402 4.574 4.170 0.004 0.000 0.290 113 I C -0.150 175.883 176.117 -0.140 0.000 0.999 113 I CA -0.526 60.706 61.300 -0.114 0.000 1.124 113 I CB 1.991 39.894 38.000 -0.161 0.000 1.289 113 I HN 0.638 nan 8.210 nan 0.000 0.441 114 T N 1.064 115.537 114.554 -0.135 0.000 2.856 114 T HA 0.636 4.988 4.350 0.004 0.000 0.283 114 T C -0.371 174.276 174.700 -0.089 0.000 1.008 114 T CA -0.601 61.398 62.100 -0.169 0.000 0.997 114 T CB 1.773 70.638 68.868 -0.004 0.000 0.992 114 T HN 0.479 nan 8.240 nan 0.000 0.454 115 T N 3.758 118.218 114.554 -0.157 0.000 2.949 115 T HA 0.451 4.803 4.350 0.004 0.000 0.300 115 T C -0.903 173.820 174.700 0.038 0.000 0.988 115 T CA -0.623 61.446 62.100 -0.052 0.000 0.993 115 T CB 1.124 69.940 68.868 -0.087 0.000 0.984 115 T HN 0.729 nan 8.240 nan 0.000 0.442 116 L N 3.893 125.149 121.223 0.054 0.000 2.276 116 L HA 0.651 4.994 4.340 0.004 0.000 0.286 116 L C -0.285 176.498 176.870 -0.146 0.000 1.061 116 L CA 0.437 55.254 54.840 -0.038 0.000 0.807 116 L CB 0.937 42.716 42.059 -0.468 0.000 1.177 116 L HN 0.583 nan 8.230 nan 0.000 0.429 117 T N 3.969 118.470 114.554 -0.089 0.000 2.812 117 T HA 0.624 4.976 4.350 0.004 0.000 0.282 117 T C -0.318 174.319 174.700 -0.106 0.000 0.990 117 T CA -0.381 61.663 62.100 -0.095 0.000 0.960 117 T CB 1.420 70.266 68.868 -0.037 0.000 0.948 117 T HN 0.796 nan 8.240 nan 0.000 0.438 118 T N 1.195 115.683 114.554 -0.111 0.000 2.626 118 T HA 0.708 5.060 4.350 0.004 0.000 0.299 118 T C -0.717 173.941 174.700 -0.071 0.000 1.181 118 T CA -0.471 61.587 62.100 -0.070 0.000 1.053 118 T CB 1.221 70.077 68.868 -0.020 0.000 1.566 118 T HN 0.715 nan 8.240 nan 0.000 0.486 119 T N 0.253 114.786 114.554 -0.035 0.000 2.944 119 T HA 0.555 4.908 4.350 0.004 0.000 0.284 119 T C -2.040 172.640 174.700 -0.034 0.000 1.010 119 T CA -1.624 60.446 62.100 -0.049 0.000 1.025 119 T CB 1.033 69.880 68.868 -0.036 0.000 1.079 119 T HN 0.297 nan 8.240 nan 0.000 0.516 120 P HA -0.076 nan 4.420 nan 0.000 0.216 120 P C 1.658 178.963 177.300 0.008 0.000 1.153 120 P CA 1.578 64.674 63.100 -0.005 0.000 0.858 120 P CB -0.319 31.391 31.700 0.016 0.000 0.789 121 A N -0.348 122.473 122.820 0.002 0.000 1.972 121 A HA -0.193 4.129 4.320 0.004 0.000 0.219 121 A C 1.756 179.346 177.584 0.009 0.000 1.169 121 A CA 2.034 54.073 52.037 0.003 0.000 0.635 121 A CB -1.172 17.824 19.000 -0.008 0.000 0.810 121 A HN 0.106 nan 8.150 nan 0.000 0.446 122 D N -1.134 119.279 120.400 0.021 0.000 2.350 122 D HA 0.055 4.698 4.640 0.004 0.000 0.213 122 D C 1.618 177.977 176.300 0.099 0.000 1.031 122 D CA 0.065 54.095 54.000 0.050 0.000 0.861 122 D CB 0.043 40.905 40.800 0.103 0.000 0.926 122 D HN 0.320 nan 8.370 nan 0.000 0.520 123 L N 1.759 123.018 121.223 0.059 0.000 2.013 123 L HA -0.090 4.252 4.340 0.004 0.000 0.212 123 L C -0.983 175.916 176.870 0.049 0.000 1.073 123 L CA 2.174 57.036 54.840 0.038 0.000 0.753 123 L CB -1.393 40.652 42.059 -0.024 0.000 0.890 123 L HN -0.058 nan 8.230 nan 0.000 0.432 124 P HA -0.190 nan 4.420 nan 0.000 0.218 124 P C 1.464 178.774 177.300 0.018 0.000 1.148 124 P CA 1.563 64.685 63.100 0.036 0.000 0.822 124 P CB -0.337 31.384 31.700 0.036 0.000 0.784 125 H N -0.996 118.019 119.070 -0.091 0.000 2.363 125 H HA -0.097 4.461 4.556 0.004 0.000 0.301 125 H C 1.541 176.751 175.328 -0.197 0.000 1.074 125 H CA 1.365 57.303 56.048 -0.183 0.000 1.354 125 H CB -0.173 29.400 29.762 -0.314 0.000 1.397 125 H HN 0.192 nan 8.280 nan 0.000 0.516 126 H N 0.396 119.510 119.070 0.073 0.000 2.544 126 H HA -0.005 4.553 4.556 0.004 0.000 0.269 126 H C 2.104 177.447 175.328 0.026 0.000 0.970 126 H CA 0.600 56.674 56.048 0.043 0.000 1.219 126 H CB 0.296 30.109 29.762 0.085 0.000 1.421 126 H HN 0.559 nan 8.280 nan 0.000 0.555 127 E N 0.832 121.106 120.200 0.123 0.000 2.058 127 E HA -0.134 4.218 4.350 0.004 0.000 0.194 127 E C -0.710 176.002 176.600 0.187 0.000 0.997 127 E CA 1.002 57.510 56.400 0.180 0.000 0.801 127 E CB -0.279 29.491 29.700 0.118 0.000 0.746 127 E HN 0.319 nan 8.360 nan 0.000 0.450 128 P HA -0.183 nan 4.420 nan 0.000 0.215 128 P C 0.947 178.235 177.300 -0.019 0.000 1.157 128 P CA 2.193 65.293 63.100 0.001 0.000 0.874 128 P CB -0.085 31.581 31.700 -0.056 0.000 0.790 129 A N -1.587 121.227 122.820 -0.011 0.000 1.898 129 A HA -0.175 4.148 4.320 0.004 0.000 0.216 129 A C 2.201 179.737 177.584 -0.081 0.000 1.181 129 A CA 1.329 53.338 52.037 -0.048 0.000 0.620 129 A CB -1.971 17.018 19.000 -0.017 0.000 0.819 129 A HN 0.244 nan 8.150 nan 0.000 0.442 130 W N 0.951 122.133 121.300 -0.197 0.000 2.317 130 W HA -0.219 4.443 4.660 0.003 0.000 0.318 130 W C 2.151 178.511 176.519 -0.265 0.000 1.227 130 W CA 2.320 59.489 57.345 -0.293 0.000 1.269 130 W CB -0.266 29.087 29.460 -0.177 0.000 1.155 130 W HN 0.250 nan 8.180 nan 0.000 0.484 131 K N -0.295 119.921 120.400 -0.306 0.000 2.020 131 K HA -0.338 3.984 4.320 0.004 0.000 0.212 131 K C 2.205 178.523 176.600 -0.471 0.000 1.050 131 K CA 2.194 58.152 56.287 -0.548 0.000 0.929 131 K CB -0.486 31.908 32.500 -0.176 0.000 0.714 131 K HN 0.157 nan 8.250 nan 0.000 0.443 132 Q N 0.536 120.157 119.800 -0.298 0.000 2.061 132 Q HA -0.147 4.195 4.340 0.004 0.000 0.204 132 Q C 1.720 177.542 176.000 -0.296 0.000 0.984 132 Q CA 2.219 57.876 55.803 -0.244 0.000 0.846 132 Q CB -0.464 28.171 28.738 -0.172 0.000 0.902 132 Q HN 0.348 nan 8.270 nan 0.000 0.421 133 A N 0.234 122.830 122.820 -0.374 0.000 1.865 133 A HA -0.207 4.115 4.320 0.004 0.000 0.217 133 A C 2.073 179.421 177.584 -0.393 0.000 1.191 133 A CA 2.075 53.867 52.037 -0.408 0.000 0.623 133 A CB -0.656 17.992 19.000 -0.587 0.000 0.826 133 A HN 0.485 nan 8.150 nan 0.000 0.444 134 M N -0.466 118.807 119.600 -0.545 0.000 2.279 134 M HA -0.138 4.344 4.480 0.004 0.000 0.264 134 M C 2.089 178.207 176.300 -0.305 0.000 1.062 134 M CA 1.300 56.327 55.300 -0.455 0.000 1.099 134 M CB -1.288 30.856 32.600 -0.759 0.000 1.394 134 M HN 0.543 nan 8.290 nan 0.000 0.426 135 Q N -0.843 118.776 119.800 -0.302 0.000 2.378 135 Q HA -0.070 4.272 4.340 0.004 0.000 0.205 135 Q C 1.679 177.611 176.000 -0.113 0.000 0.954 135 Q CA 1.640 57.325 55.803 -0.197 0.000 0.901 135 Q CB -0.006 28.616 28.738 -0.193 0.000 0.981 135 Q HN 0.662 nan 8.270 nan 0.000 0.483 136 T N -2.295 112.184 114.554 -0.125 0.000 3.060 136 T HA 0.151 4.503 4.350 0.004 0.000 0.249 136 T C 0.648 175.315 174.700 -0.054 0.000 1.079 136 T CA -0.335 61.721 62.100 -0.074 0.000 1.013 136 T CB 0.030 68.835 68.868 -0.105 0.000 0.975 136 T HN 0.087 nan 8.240 nan 0.000 0.518 137 L N 3.007 124.194 121.223 -0.061 0.000 2.500 137 L HA 0.337 4.679 4.340 0.004 0.000 0.272 137 L C -0.956 175.890 176.870 -0.040 0.000 1.149 137 L CA -0.272 54.537 54.840 -0.051 0.000 0.897 137 L CB 0.454 42.490 42.059 -0.038 0.000 1.178 137 L HN 0.055 nan 8.230 nan 0.000 0.473 138 V N 7.082 126.902 119.914 -0.155 0.000 2.334 138 V HA 0.335 4.457 4.120 0.004 0.000 0.281 138 V C -1.856 174.074 176.094 -0.273 0.000 1.016 138 V CA -1.592 60.494 62.300 -0.357 0.000 0.832 138 V CB 0.953 32.499 31.823 -0.462 0.000 0.999 138 V HN 0.731 nan 8.190 nan 0.000 0.439 139 P HA 0.188 nan 4.420 nan 0.000 0.266 139 P C -0.270 176.904 177.300 -0.211 0.000 1.195 139 P CA -0.223 62.670 63.100 -0.345 0.000 0.768 139 P CB 0.550 31.728 31.700 -0.870 0.000 0.838 140 R N 3.815 124.243 120.500 -0.120 0.000 2.297 140 R HA 0.355 4.697 4.340 0.004 0.000 0.308 140 R C -2.134 174.168 176.300 0.003 0.000 1.029 140 R CA -1.761 54.302 56.100 -0.062 0.000 0.929 140 R CB -0.134 30.129 30.300 -0.062 0.000 1.046 140 R HN 0.347 nan 8.270 nan 0.000 0.461 141 P HA -0.028 nan 4.420 nan 0.000 0.266 141 P C -0.615 176.696 177.300 0.019 0.000 1.193 141 P CA 0.184 63.306 63.100 0.037 0.000 0.770 141 P CB 0.624 32.333 31.700 0.014 0.000 0.836 142 T N 0.000 114.566 114.554 0.020 0.000 3.816 142 T HA 0.000 4.352 4.350 0.004 0.000 0.228 142 T CA 0.000 62.105 62.100 0.008 0.000 1.349 142 T CB 0.000 68.871 68.868 0.006 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658