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 1uld_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.090 176.300 -0.350 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.256 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.201 0.000 1.302 2 L N 5.513 126.462 121.223 -0.456 0.000 2.307 2 L HA 0.829 5.169 4.340 0.001 0.000 0.282 2 L C -1.962 174.512 176.870 -0.660 0.000 1.051 2 L CA 0.187 54.778 54.840 -0.415 0.000 0.804 2 L CB 0.899 42.769 42.059 -0.314 0.000 1.197 2 L HN 0.713 nan 8.230 nan 0.000 0.431 3 Y N 2.416 122.561 120.300 -0.259 0.000 2.545 3 Y HA 0.487 5.037 4.550 0.001 0.000 0.348 3 Y C -0.768 174.941 175.900 -0.319 0.000 1.002 3 Y CA -0.645 57.317 58.100 -0.230 0.000 1.039 3 Y CB 1.749 40.147 38.460 -0.104 0.000 1.271 3 Y HN 0.564 nan 8.280 nan 0.000 0.467 4 H N 2.131 121.290 119.070 0.149 0.000 2.685 4 H HA 0.384 4.941 4.556 0.001 0.000 0.307 4 H C -1.282 174.047 175.328 0.001 0.000 1.017 4 H CA -0.753 55.286 56.048 -0.016 0.000 1.237 4 H CB 1.232 30.957 29.762 -0.061 0.000 1.409 4 H HN 0.345 nan 8.280 nan 0.000 0.488 5 L N 4.841 126.112 121.223 0.080 0.000 2.255 5 L HA 0.343 4.683 4.340 0.001 0.000 0.289 5 L C -1.340 175.643 176.870 0.188 0.000 1.046 5 L CA -0.199 54.742 54.840 0.168 0.000 0.816 5 L CB -0.576 41.567 42.059 0.140 0.000 1.197 5 L HN 0.347 nan 8.230 nan 0.000 0.427 6 F N 3.769 123.868 119.950 0.248 0.000 2.382 6 F HA 0.324 4.851 4.527 0.001 0.000 0.331 6 F C 0.675 176.540 175.800 0.107 0.000 1.121 6 F CA -0.179 57.938 58.000 0.194 0.000 1.183 6 F CB 1.050 40.098 39.000 0.081 0.000 1.207 6 F HN 0.229 nan 8.300 nan 0.000 0.555 7 V N 4.255 124.164 119.914 -0.007 0.000 2.763 7 V HA 0.016 4.137 4.120 0.001 0.000 0.306 7 V C 0.321 176.227 176.094 -0.314 0.000 1.059 7 V CA -0.280 61.599 62.300 -0.701 0.000 1.138 7 V CB 0.094 31.487 31.823 -0.715 0.000 0.940 7 V HN 0.890 nan 8.190 nan 0.000 0.489 8 N N 3.897 122.379 118.700 -0.363 0.000 2.735 8 N HA -0.197 4.543 4.740 0.001 0.000 0.248 8 N C -0.297 175.172 175.510 -0.067 0.000 1.083 8 N CA 1.529 54.474 53.050 -0.174 0.000 0.703 8 N CB -1.262 37.135 38.487 -0.151 0.000 1.005 8 N HN 0.946 nan 8.380 nan 0.000 0.550 9 N N -0.661 118.033 118.700 -0.010 0.000 3.418 9 N HA 0.453 5.194 4.740 0.001 0.000 0.316 9 N C -1.583 173.980 175.510 0.087 0.000 1.601 9 N CA -0.524 52.558 53.050 0.054 0.000 0.805 9 N CB 1.146 39.702 38.487 0.116 0.000 1.873 9 N HN 0.209 nan 8.380 nan 0.000 0.615 10 Q N -0.728 119.129 119.800 0.095 0.000 2.685 10 Q HA 0.562 4.902 4.340 0.001 0.000 0.301 10 Q C -1.807 174.230 176.000 0.061 0.000 0.924 10 Q CA -1.002 54.840 55.803 0.063 0.000 0.755 10 Q CB 1.929 30.675 28.738 0.013 0.000 1.470 10 Q HN 0.313 nan 8.270 nan 0.000 0.434 11 V N -1.525 118.379 119.914 -0.017 0.000 2.588 11 V HA 0.700 4.820 4.120 0.001 0.000 0.304 11 V C -0.866 175.158 176.094 -0.118 0.000 1.042 11 V CA -0.880 61.400 62.300 -0.033 0.000 0.877 11 V CB 1.419 33.194 31.823 -0.080 0.000 0.996 11 V HN 0.844 nan 8.190 nan 0.000 0.425 12 K N 5.078 125.458 120.400 -0.033 0.000 2.312 12 K HA 0.554 4.874 4.320 0.001 0.000 0.287 12 K C -0.554 176.023 176.600 -0.038 0.000 1.062 12 K CA -0.306 55.964 56.287 -0.028 0.000 0.934 12 K CB 0.636 33.154 32.500 0.030 0.000 1.027 12 K HN 0.837 nan 8.250 nan 0.000 0.478 13 L N 4.776 125.937 121.223 -0.102 0.000 2.426 13 L HA 0.039 4.380 4.340 0.001 0.000 0.271 13 L C 1.495 178.444 176.870 0.131 0.000 1.169 13 L CA -0.556 54.245 54.840 -0.064 0.000 0.836 13 L CB 0.873 42.891 42.059 -0.067 0.000 1.112 13 L HN 0.742 nan 8.230 nan 0.000 0.465 14 Q N 1.755 121.717 119.800 0.270 0.000 2.124 14 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 14 Q C -0.076 175.999 176.000 0.124 0.000 0.977 14 Q CA 1.394 57.306 55.803 0.181 0.000 0.850 14 Q CB -0.081 28.755 28.738 0.164 0.000 0.901 14 Q HN 0.702 nan 8.270 nan 0.000 0.429 15 N N 0.242 119.024 118.700 0.137 0.000 2.321 15 N HA 0.174 4.914 4.740 0.001 0.000 0.290 15 N C -1.526 174.060 175.510 0.127 0.000 1.212 15 N CA -0.777 52.338 53.050 0.108 0.000 0.767 15 N CB 1.476 40.019 38.487 0.093 0.000 1.494 15 N HN -0.187 nan 8.380 nan 0.000 0.479 16 D N 0.733 121.202 120.400 0.115 0.000 2.414 16 D HA 0.047 4.687 4.640 0.001 0.000 0.242 16 D C -0.834 175.586 176.300 0.200 0.000 1.129 16 D CA 0.241 54.333 54.000 0.152 0.000 0.885 16 D CB 0.429 41.304 40.800 0.125 0.000 1.198 16 D HN 0.254 nan 8.370 nan 0.000 0.437 17 F N 3.300 123.322 119.950 0.119 0.000 2.466 17 F HA 0.151 4.678 4.527 0.001 0.000 0.363 17 F C 0.751 176.647 175.800 0.160 0.000 1.109 17 F CA 0.012 58.110 58.000 0.163 0.000 1.161 17 F CB -0.019 39.138 39.000 0.262 0.000 1.117 17 F HN 0.216 nan 8.300 nan 0.000 0.539 18 K N 5.455 125.748 120.400 -0.179 0.000 2.250 18 K HA 0.640 4.960 4.320 0.001 0.000 0.261 18 K C -3.151 173.298 176.600 -0.252 0.000 1.047 18 K CA -2.401 53.815 56.287 -0.118 0.000 0.884 18 K CB 0.830 33.312 32.500 -0.030 0.000 1.476 18 K HN 0.096 nan 8.250 nan 0.000 0.445 19 P HA -0.102 nan 4.420 nan 0.000 0.261 19 P C -0.592 176.598 177.300 -0.185 0.000 1.165 19 P CA 1.014 64.010 63.100 -0.174 0.000 0.759 19 P CB 0.187 31.825 31.700 -0.103 0.000 0.772 20 E N -0.913 119.158 120.200 -0.215 0.000 4.201 20 E HA -0.140 4.211 4.350 0.001 0.000 0.387 20 E C 0.013 176.474 176.600 -0.233 0.000 0.566 20 E CA 0.878 57.169 56.400 -0.181 0.000 1.404 20 E CB -2.013 27.624 29.700 -0.105 0.000 1.860 20 E HN 0.455 nan 8.360 nan 0.000 0.379 21 S N 0.766 116.238 115.700 -0.381 0.000 2.568 21 S HA 0.317 4.788 4.470 0.001 0.000 0.282 21 S C 0.344 174.719 174.600 -0.374 0.000 1.338 21 S CA 0.081 57.986 58.200 -0.492 0.000 1.045 21 S CB 1.426 63.982 63.200 -1.073 0.000 0.873 21 S HN 0.152 nan 8.310 nan 0.000 0.516 22 V N 1.997 121.920 119.914 0.015 0.000 2.577 22 V HA 0.693 4.813 4.120 0.001 0.000 0.303 22 V C -0.209 176.180 176.094 0.492 0.000 1.042 22 V CA -0.790 61.644 62.300 0.224 0.000 0.872 22 V CB 1.551 33.428 31.823 0.090 0.000 0.998 22 V HN 0.947 nan 8.190 nan 0.000 0.423 23 A N 3.816 126.946 122.820 0.516 0.000 2.291 23 A HA 0.886 5.206 4.320 0.001 0.000 0.311 23 A C 0.045 177.720 177.584 0.152 0.000 1.224 23 A CA -0.321 51.919 52.037 0.340 0.000 0.821 23 A CB 1.139 20.263 19.000 0.206 0.000 1.172 23 A HN 1.322 nan 8.150 nan 0.000 0.494 24 A N 3.783 126.677 122.820 0.123 0.000 2.280 24 A HA 0.653 4.974 4.320 0.001 0.000 0.320 24 A C -0.347 177.210 177.584 -0.045 0.000 1.366 24 A CA -0.280 51.777 52.037 0.034 0.000 0.938 24 A CB -0.186 18.864 19.000 0.083 0.000 1.157 24 A HN 0.743 nan 8.150 nan 0.000 0.536 25 I N 2.851 123.338 120.570 -0.139 0.000 2.336 25 I HA 0.398 4.569 4.170 0.001 0.000 0.292 25 I C 0.235 176.213 176.117 -0.233 0.000 0.991 25 I CA -0.201 60.953 61.300 -0.244 0.000 1.227 25 I CB 1.220 38.935 38.000 -0.475 0.000 1.366 25 I HN 0.633 nan 8.210 nan 0.000 0.466 26 R N 3.931 124.320 120.500 -0.186 0.000 2.575 26 R HA 0.453 4.794 4.340 0.001 0.000 0.293 26 R C -0.919 175.296 176.300 -0.141 0.000 0.983 26 R CA -0.631 55.375 56.100 -0.155 0.000 0.887 26 R CB 2.419 32.670 30.300 -0.081 0.000 1.184 26 R HN 0.564 nan 8.270 nan 0.000 0.445 27 S N 0.298 115.902 115.700 -0.160 0.000 2.541 27 S HA 0.135 4.605 4.470 0.001 0.000 0.283 27 S C 1.026 175.638 174.600 0.020 0.000 1.196 27 S CA -0.609 57.554 58.200 -0.060 0.000 1.062 27 S CB 1.148 64.312 63.200 -0.059 0.000 1.009 27 S HN 0.683 nan 8.310 nan 0.000 0.502 28 S N 2.755 118.487 115.700 0.052 0.000 2.593 28 S HA 0.538 5.008 4.470 0.001 0.000 0.217 28 S C 0.447 175.102 174.600 0.092 0.000 0.966 28 S CA 0.058 58.291 58.200 0.055 0.000 0.914 28 S CB -0.170 63.053 63.200 0.037 0.000 0.776 28 S HN 1.017 nan 8.310 nan 0.000 0.523 29 A N 0.647 123.553 122.820 0.142 0.000 2.602 29 A HA 0.755 5.075 4.320 0.001 0.000 0.290 29 A C -1.917 175.855 177.584 0.313 0.000 1.114 29 A CA -0.781 51.366 52.037 0.183 0.000 0.683 29 A CB 0.972 20.048 19.000 0.126 0.000 1.281 29 A HN 0.450 nan 8.150 nan 0.000 0.416 30 F N 1.675 121.705 119.950 0.133 0.000 2.612 30 F HA 0.476 5.003 4.527 0.001 0.000 0.332 30 F C -1.061 174.784 175.800 0.074 0.000 1.167 30 F CA -0.899 57.191 58.000 0.151 0.000 0.970 30 F CB 1.671 40.763 39.000 0.153 0.000 1.234 30 F HN 0.457 nan 8.300 nan 0.000 0.453 31 N N 4.575 122.920 118.700 -0.592 0.000 2.645 31 N HA 0.058 4.798 4.740 0.001 0.000 0.233 31 N C 1.075 176.141 175.510 -0.739 0.000 1.058 31 N CA 0.364 53.131 53.050 -0.472 0.000 0.942 31 N CB 1.418 39.724 38.487 -0.301 0.000 1.210 31 N HN 0.729 nan 8.380 nan 0.000 0.512 32 S N 1.938 117.289 115.700 -0.582 0.000 2.407 32 S HA -0.206 4.264 4.470 0.001 0.000 0.235 32 S C 1.122 175.602 174.600 -0.199 0.000 1.036 32 S CA 1.077 59.097 58.200 -0.301 0.000 1.013 32 S CB -0.127 63.142 63.200 0.114 0.000 0.820 32 S HN 0.445 nan 8.310 nan 0.000 0.476 33 K N 1.815 122.102 120.400 -0.187 0.000 2.469 33 K HA 0.275 4.596 4.320 0.001 0.000 0.201 33 K C 0.983 177.469 176.600 -0.189 0.000 1.028 33 K CA 0.076 56.278 56.287 -0.142 0.000 1.170 33 K CB 0.146 32.589 32.500 -0.095 0.000 0.874 33 K HN 0.460 nan 8.250 nan 0.000 0.507 34 G N 0.303 108.935 108.800 -0.281 0.000 2.572 34 G HA2 0.370 4.330 3.960 0.001 0.000 0.261 34 G HA3 0.370 4.330 3.960 0.001 0.000 0.261 34 G C 0.228 174.963 174.900 -0.275 0.000 1.197 34 G CA -0.459 44.464 45.100 -0.294 0.000 0.870 34 G HN 0.219 nan 8.290 nan 0.000 0.548 35 G N -1.267 107.381 108.800 -0.253 0.000 2.736 35 G HA2 0.472 4.432 3.960 0.001 0.000 0.229 35 G HA3 0.472 4.432 3.960 0.001 0.000 0.229 35 G C 0.018 174.757 174.900 -0.268 0.000 1.380 35 G CA -0.327 44.633 45.100 -0.233 0.000 1.040 35 G HN 0.651 nan 8.290 nan 0.000 0.568 36 T N 1.085 115.506 114.554 -0.222 0.000 2.867 36 T HA 0.407 4.757 4.350 0.001 0.000 0.297 36 T C -0.107 174.466 174.700 -0.210 0.000 0.989 36 T CA 0.674 62.646 62.100 -0.213 0.000 1.159 36 T CB 0.246 69.019 68.868 -0.159 0.000 0.928 36 T HN 0.385 nan 8.240 nan 0.000 0.538 37 T N 3.590 118.012 114.554 -0.220 0.000 2.824 37 T HA 0.578 4.928 4.350 0.001 0.000 0.282 37 T C -0.445 174.167 174.700 -0.147 0.000 0.993 37 T CA -0.597 61.386 62.100 -0.195 0.000 0.967 37 T CB 1.455 70.164 68.868 -0.265 0.000 0.960 37 T HN 0.317 nan 8.240 nan 0.000 0.441 38 V N 3.255 123.055 119.914 -0.190 0.000 2.769 38 V HA 0.664 4.784 4.120 0.001 0.000 0.312 38 V C -1.220 174.672 176.094 -0.338 0.000 1.061 38 V CA -0.894 61.288 62.300 -0.196 0.000 0.931 38 V CB 1.794 33.551 31.823 -0.111 0.000 1.010 38 V HN 0.844 nan 8.190 nan 0.000 0.433 39 F N 2.607 122.572 119.950 0.026 0.000 2.518 39 F HA 0.572 5.099 4.527 0.001 0.000 0.323 39 F C 0.174 176.009 175.800 0.058 0.000 1.129 39 F CA -0.568 57.462 58.000 0.050 0.000 0.920 39 F CB 2.017 41.042 39.000 0.042 0.000 1.160 39 F HN 0.367 nan 8.300 nan 0.000 0.440 40 N N 2.909 121.735 118.700 0.210 0.000 2.314 40 N HA 0.381 5.122 4.740 0.001 0.000 0.294 40 N C -1.499 174.073 175.510 0.103 0.000 1.029 40 N CA -0.525 52.661 53.050 0.227 0.000 0.845 40 N CB 1.857 40.479 38.487 0.225 0.000 1.321 40 N HN 0.287 nan 8.380 nan 0.000 0.481 41 F N 2.026 121.960 119.950 -0.026 0.000 2.391 41 F HA 0.435 4.962 4.527 0.001 0.000 0.359 41 F C 0.374 176.179 175.800 0.008 0.000 1.122 41 F CA -0.498 57.449 58.000 -0.088 0.000 1.120 41 F CB 0.632 39.493 39.000 -0.231 0.000 1.142 41 F HN 0.121 nan 8.300 nan 0.000 0.483 42 L N 3.111 124.389 121.223 0.091 0.000 2.334 42 L HA 0.573 4.913 4.340 0.001 0.000 0.273 42 L C 0.347 177.282 176.870 0.108 0.000 1.013 42 L CA -0.867 54.031 54.840 0.098 0.000 0.816 42 L CB 1.831 43.918 42.059 0.045 0.000 1.278 42 L HN 0.591 nan 8.230 nan 0.000 0.431 43 S N 0.995 116.764 115.700 0.115 0.000 2.681 43 S HA 0.453 4.924 4.470 0.001 0.000 0.270 43 S C 1.130 175.774 174.600 0.073 0.000 1.209 43 S CA -0.095 58.172 58.200 0.112 0.000 0.988 43 S CB 1.472 64.740 63.200 0.113 0.000 1.006 43 S HN 0.700 nan 8.310 nan 0.000 0.558 44 A N 0.621 123.482 122.820 0.068 0.000 1.978 44 A HA 0.136 4.457 4.320 0.001 0.000 0.220 44 A C 1.979 179.586 177.584 0.039 0.000 1.170 44 A CA 1.535 53.602 52.037 0.049 0.000 0.636 44 A CB -1.633 17.396 19.000 0.048 0.000 0.810 44 A HN 1.190 nan 8.150 nan 0.000 0.448 45 G N -1.605 107.220 108.800 0.041 0.000 3.124 45 G HA2 0.310 4.271 3.960 0.001 0.000 0.212 45 G HA3 0.310 4.271 3.960 0.001 0.000 0.212 45 G C 0.291 175.206 174.900 0.024 0.000 1.181 45 G CA 0.534 45.652 45.100 0.030 0.000 0.803 45 G HN 0.610 nan 8.290 nan 0.000 0.529 46 E N -0.826 119.392 120.200 0.031 0.000 3.070 46 E HA -0.156 4.194 4.350 0.001 0.000 0.285 46 E C -0.337 176.277 176.600 0.022 0.000 0.972 46 E CA 0.104 56.519 56.400 0.024 0.000 0.915 46 E CB -1.253 28.452 29.700 0.008 0.000 1.466 46 E HN 0.439 nan 8.360 nan 0.000 0.432 47 N N 0.644 119.368 118.700 0.040 0.000 2.530 47 N HA 0.210 4.950 4.740 0.001 0.000 0.273 47 N C 0.190 175.745 175.510 0.075 0.000 1.173 47 N CA 0.093 53.167 53.050 0.039 0.000 0.967 47 N CB 0.602 39.124 38.487 0.059 0.000 1.109 47 N HN 0.121 nan 8.380 nan 0.000 0.453 48 I N 3.427 124.033 120.570 0.061 0.000 2.278 48 I HA 0.031 4.202 4.170 0.001 0.000 0.296 48 I C 1.574 177.818 176.117 0.210 0.000 1.121 48 I CA -0.159 61.223 61.300 0.137 0.000 1.267 48 I CB 0.265 38.335 38.000 0.116 0.000 1.447 48 I HN 0.354 nan 8.210 nan 0.000 0.509 49 L N 5.602 126.968 121.223 0.239 0.000 2.109 49 L HA 0.023 4.363 4.340 0.001 0.000 0.207 49 L C 0.428 177.472 176.870 0.290 0.000 1.086 49 L CA 1.084 56.110 54.840 0.310 0.000 0.760 49 L CB -0.151 42.129 42.059 0.368 0.000 0.910 49 L HN 0.459 nan 8.230 nan 0.000 0.437 50 L N -0.738 120.567 121.223 0.137 0.000 2.482 50 L HA 0.399 4.739 4.340 0.001 0.000 0.269 50 L C -1.039 175.908 176.870 0.128 0.000 0.967 50 L CA -0.413 54.386 54.840 -0.069 0.000 0.851 50 L CB 1.364 43.021 42.059 -0.670 0.000 1.242 50 L HN -0.029 nan 8.230 nan 0.000 0.404 51 H N 5.128 124.219 119.070 0.036 0.000 2.481 51 H HA 0.726 5.282 4.556 0.001 0.000 0.333 51 H C -1.261 174.029 175.328 -0.064 0.000 1.066 51 H CA -0.430 55.668 56.048 0.084 0.000 1.209 51 H CB 1.176 31.046 29.762 0.180 0.000 1.445 51 H HN 0.589 nan 8.280 nan 0.000 0.488 52 I N 4.550 124.858 120.570 -0.436 0.000 2.420 52 I HA 0.157 4.328 4.170 0.001 0.000 0.282 52 I C -0.363 175.435 176.117 -0.533 0.000 1.019 52 I CA -0.510 60.505 61.300 -0.476 0.000 1.130 52 I CB 1.537 39.484 38.000 -0.087 0.000 1.262 52 I HN 0.482 nan 8.210 nan 0.000 0.454 53 S N 7.628 122.957 115.700 -0.619 0.000 2.423 53 S HA 0.560 5.031 4.470 0.001 0.000 0.317 53 S C -0.314 174.143 174.600 -0.237 0.000 1.065 53 S CA -0.499 57.460 58.200 -0.402 0.000 1.111 53 S CB 0.119 63.135 63.200 -0.307 0.000 0.968 53 S HN 0.432 nan 8.310 nan 0.000 0.474 54 I N 5.967 126.457 120.570 -0.133 0.000 2.301 54 I HA 0.352 4.523 4.170 0.001 0.000 0.292 54 I C 0.433 176.438 176.117 -0.188 0.000 1.046 54 I CA -0.174 61.090 61.300 -0.060 0.000 1.282 54 I CB 0.578 38.618 38.000 0.066 0.000 1.409 54 I HN 0.414 nan 8.210 nan 0.000 0.484 55 R N 8.143 128.511 120.500 -0.221 0.000 2.335 55 R HA 0.256 4.596 4.340 0.001 0.000 0.302 55 R C -1.888 174.117 176.300 -0.491 0.000 1.147 55 R CA -1.481 54.444 56.100 -0.292 0.000 1.111 55 R CB 1.067 31.260 30.300 -0.177 0.000 1.122 55 R HN 0.397 nan 8.270 nan 0.000 0.557 56 P HA -0.170 nan 4.420 nan 0.000 0.216 56 P C 1.280 178.350 177.300 -0.384 0.000 1.153 56 P CA 1.412 63.943 63.100 -0.949 0.000 0.848 56 P CB 0.294 31.546 31.700 -0.747 0.000 0.787 57 G N 0.021 108.665 108.800 -0.261 0.000 2.448 57 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 57 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 57 G C 1.525 176.364 174.900 -0.102 0.000 1.127 57 G CA 0.406 45.419 45.100 -0.144 0.000 0.766 57 G HN 0.359 nan 8.290 nan 0.000 0.552 58 E N -0.195 119.934 120.200 -0.118 0.000 2.476 58 E HA 0.020 4.371 4.350 0.001 0.000 0.199 58 E C 0.822 177.405 176.600 -0.028 0.000 1.021 58 E CA -0.074 56.288 56.400 -0.064 0.000 0.907 58 E CB 0.076 29.736 29.700 -0.066 0.000 0.974 58 E HN 0.246 nan 8.360 nan 0.000 0.489 59 N N 0.358 119.031 118.700 -0.044 0.000 2.740 59 N HA -0.180 4.560 4.740 0.001 0.000 0.248 59 N C -1.650 173.940 175.510 0.135 0.000 1.062 59 N CA 0.849 53.953 53.050 0.090 0.000 0.704 59 N CB -1.238 37.316 38.487 0.112 0.000 0.968 59 N HN 0.115 nan 8.380 nan 0.000 0.547 60 V N 0.293 120.254 119.914 0.079 0.000 3.147 60 V HA 0.700 4.820 4.120 0.001 0.000 0.306 60 V C -0.883 175.252 176.094 0.068 0.000 1.209 60 V CA -0.911 61.447 62.300 0.096 0.000 1.023 60 V CB 2.012 33.864 31.823 0.048 0.000 1.059 60 V HN 0.163 nan 8.190 nan 0.000 0.435 61 I N 4.408 125.023 120.570 0.075 0.000 2.439 61 I HA 0.510 4.680 4.170 0.001 0.000 0.285 61 I C -0.835 175.206 176.117 -0.126 0.000 1.021 61 I CA -0.813 60.462 61.300 -0.041 0.000 1.091 61 I CB 1.965 39.964 38.000 -0.001 0.000 1.242 61 I HN 0.288 nan 8.210 nan 0.000 0.439 62 V N 6.591 126.349 119.914 -0.259 0.000 2.435 62 V HA 0.452 4.572 4.120 0.001 0.000 0.290 62 V C -0.490 175.368 176.094 -0.394 0.000 1.030 62 V CA -0.502 61.688 62.300 -0.184 0.000 0.881 62 V CB 1.417 33.173 31.823 -0.112 0.000 0.983 62 V HN 0.354 nan 8.190 nan 0.000 0.445 63 F N 3.585 123.542 119.950 0.012 0.000 2.480 63 F HA 0.696 5.223 4.527 0.001 0.000 0.329 63 F C 0.442 176.228 175.800 -0.024 0.000 1.091 63 F CA -0.296 57.643 58.000 -0.102 0.000 0.972 63 F CB 1.752 40.650 39.000 -0.169 0.000 1.150 63 F HN 0.497 nan 8.300 nan 0.000 0.467 64 N N -0.293 118.461 118.700 0.090 0.000 3.387 64 N HA 0.582 5.322 4.740 0.001 0.000 0.294 64 N C -1.757 174.027 175.510 0.457 0.000 1.519 64 N CA -0.504 52.747 53.050 0.335 0.000 0.875 64 N CB 2.091 40.684 38.487 0.177 0.000 1.657 64 N HN 0.519 nan 8.380 nan 0.000 0.527 65 S N -0.619 115.474 115.700 0.654 0.000 2.615 65 S HA 0.847 5.317 4.470 0.001 0.000 0.269 65 S C -1.519 173.301 174.600 0.367 0.000 1.161 65 S CA -0.871 57.645 58.200 0.527 0.000 0.817 65 S CB 2.684 66.177 63.200 0.488 0.000 1.131 65 S HN 0.810 nan 8.310 nan 0.000 0.467 66 R N 0.060 120.624 120.500 0.107 0.000 3.197 66 R HA 0.348 4.688 4.340 0.001 0.000 0.261 66 R C -2.051 174.184 176.300 -0.109 0.000 1.015 66 R CA -0.886 55.150 56.100 -0.107 0.000 0.949 66 R CB -0.153 29.827 30.300 -0.533 0.000 1.256 66 R HN 0.510 nan 8.270 nan 0.000 0.514 67 L N 2.796 123.967 121.223 -0.086 0.000 2.472 67 L HA 0.188 4.529 4.340 0.001 0.000 0.260 67 L C 2.018 178.823 176.870 -0.108 0.000 1.209 67 L CA -0.254 54.552 54.840 -0.057 0.000 0.817 67 L CB 0.452 42.490 42.059 -0.034 0.000 1.106 67 L HN 0.870 nan 8.230 nan 0.000 0.479 68 K N 1.229 121.589 120.400 -0.067 0.000 2.077 68 K HA -0.206 4.114 4.320 0.001 0.000 0.213 68 K C 0.747 177.286 176.600 -0.102 0.000 1.051 68 K CA 2.035 58.277 56.287 -0.075 0.000 0.929 68 K CB 0.068 32.546 32.500 -0.037 0.000 0.715 68 K HN 0.629 nan 8.250 nan 0.000 0.451 69 N N -0.032 118.616 118.700 -0.087 0.000 2.282 69 N HA 0.115 4.856 4.740 0.001 0.000 0.240 69 N C 0.018 175.468 175.510 -0.100 0.000 1.182 69 N CA 0.151 53.149 53.050 -0.088 0.000 0.874 69 N CB 1.400 39.854 38.487 -0.054 0.000 1.126 69 N HN 0.215 nan 8.380 nan 0.000 0.516 70 G N -0.187 108.534 108.800 -0.132 0.000 2.568 70 G HA2 0.709 4.669 3.960 0.001 0.000 0.293 70 G HA3 0.709 4.669 3.960 0.001 0.000 0.293 70 G C -0.753 174.027 174.900 -0.200 0.000 1.347 70 G CA -0.375 44.650 45.100 -0.126 0.000 1.039 70 G HN 0.168 nan 8.290 nan 0.000 0.523 71 A N -1.479 121.253 122.820 -0.147 0.000 2.311 71 A HA 0.670 4.990 4.320 0.001 0.000 0.334 71 A C -0.879 176.639 177.584 -0.110 0.000 1.139 71 A CA -0.763 51.182 52.037 -0.153 0.000 0.830 71 A CB 0.624 19.608 19.000 -0.026 0.000 1.234 71 A HN 0.599 nan 8.150 nan 0.000 0.483 72 W N 0.627 121.937 121.300 0.016 0.000 2.137 72 W HA 0.419 5.079 4.660 0.001 0.000 0.344 72 W C 1.064 177.619 176.519 0.060 0.000 1.286 72 W CA 0.837 58.201 57.345 0.031 0.000 1.240 72 W CB 0.696 30.162 29.460 0.010 0.000 1.141 72 W HN 0.926 nan 8.180 nan 0.000 0.579 73 G N 1.450 110.480 108.800 0.383 0.000 2.641 73 G HA2 0.544 4.504 3.960 0.001 0.000 0.239 73 G HA3 0.544 4.504 3.960 0.001 0.000 0.239 73 G C -2.431 172.611 174.900 0.237 0.000 1.402 73 G CA -1.084 44.167 45.100 0.252 0.000 1.046 73 G HN 0.262 nan 8.290 nan 0.000 0.565 74 P HA 0.211 nan 4.420 nan 0.000 0.274 74 P C -0.640 176.779 177.300 0.197 0.000 1.231 74 P CA 0.020 63.215 63.100 0.158 0.000 0.790 74 P CB 1.343 33.115 31.700 0.120 0.000 0.951 75 E N 0.971 121.266 120.200 0.159 0.000 2.319 75 E HA 0.258 4.609 4.350 0.001 0.000 0.268 75 E C -0.239 176.493 176.600 0.220 0.000 1.050 75 E CA -0.464 56.043 56.400 0.177 0.000 0.878 75 E CB 0.902 30.657 29.700 0.092 0.000 1.066 75 E HN 0.426 nan 8.360 nan 0.000 0.406 76 E N 1.899 122.286 120.200 0.311 0.000 2.191 76 E HA 0.350 4.700 4.350 0.001 0.000 0.263 76 E C -0.768 176.064 176.600 0.387 0.000 0.881 76 E CA -0.479 56.120 56.400 0.332 0.000 0.757 76 E CB 1.798 31.750 29.700 0.421 0.000 1.147 76 E HN 0.247 nan 8.360 nan 0.000 0.414 77 R N 2.214 122.886 120.500 0.285 0.000 2.892 77 R HA 0.732 5.073 4.340 0.001 0.000 0.265 77 R C -0.321 176.137 176.300 0.263 0.000 1.025 77 R CA -0.876 55.390 56.100 0.276 0.000 0.982 77 R CB 1.806 32.203 30.300 0.162 0.000 1.185 77 R HN 0.531 nan 8.270 nan 0.000 0.484 78 I N -2.642 118.088 120.570 0.267 0.000 2.841 78 I HA 0.507 4.678 4.170 0.001 0.000 0.298 78 I C -2.915 173.307 176.117 0.175 0.000 1.304 78 I CA -3.067 58.367 61.300 0.223 0.000 1.019 78 I CB 2.658 40.833 38.000 0.291 0.000 1.282 78 I HN 0.274 nan 8.210 nan 0.000 0.432 79 P HA 0.036 nan 4.420 nan 0.000 0.268 79 P C -0.405 176.970 177.300 0.125 0.000 1.205 79 P CA 0.159 63.329 63.100 0.118 0.000 0.771 79 P CB 0.285 32.033 31.700 0.080 0.000 0.858 80 Y N 4.717 125.035 120.300 0.029 0.000 2.220 80 Y HA 0.063 4.614 4.550 0.001 0.000 0.291 80 Y C 1.037 176.963 175.900 0.044 0.000 1.129 80 Y CA 0.886 59.005 58.100 0.031 0.000 1.161 80 Y CB -0.619 37.875 38.460 0.057 0.000 0.997 80 Y HN 0.386 nan 8.280 nan 0.000 0.522 81 A N 1.339 124.142 122.820 -0.028 0.000 2.561 81 A HA 0.025 4.345 4.320 0.001 0.000 0.234 81 A C 0.599 178.080 177.584 -0.173 0.000 1.055 81 A CA 0.537 52.503 52.037 -0.120 0.000 0.756 81 A CB -0.546 18.462 19.000 0.013 0.000 0.986 81 A HN 0.628 nan 8.150 nan 0.000 0.505 82 E N 0.082 120.170 120.200 -0.188 0.000 2.389 82 E HA -0.210 4.140 4.350 0.001 0.000 0.243 82 E C 0.352 176.890 176.600 -0.104 0.000 1.154 82 E CA 0.867 57.159 56.400 -0.179 0.000 0.723 82 E CB -0.693 28.900 29.700 -0.177 0.000 1.261 82 E HN 0.619 nan 8.360 nan 0.000 0.390 83 K N -0.907 119.374 120.400 -0.200 0.000 2.344 83 K HA 0.207 4.528 4.320 0.001 0.000 0.200 83 K C 0.469 176.813 176.600 -0.427 0.000 1.132 83 K CA 0.776 56.845 56.287 -0.363 0.000 0.935 83 K CB 0.429 32.421 32.500 -0.848 0.000 1.089 83 K HN 0.031 nan 8.250 nan 0.000 0.496 84 F N 1.117 121.029 119.950 -0.064 0.000 2.432 84 F HA 0.448 4.975 4.527 0.001 0.000 0.329 84 F C 0.639 176.391 175.800 -0.079 0.000 1.076 84 F CA -0.953 56.995 58.000 -0.087 0.000 1.018 84 F CB 1.243 40.200 39.000 -0.071 0.000 1.201 84 F HN -0.307 nan 8.300 nan 0.000 0.489 85 R N 3.885 124.389 120.500 0.007 0.000 2.337 85 R HA 0.410 4.751 4.340 0.001 0.000 0.319 85 R C -2.926 173.329 176.300 -0.074 0.000 0.954 85 R CA -1.949 54.131 56.100 -0.033 0.000 0.840 85 R CB 1.326 31.482 30.300 -0.239 0.000 1.164 85 R HN 0.294 nan 8.270 nan 0.000 0.472 86 P HA 0.190 nan 4.420 nan 0.000 0.276 86 P C -2.257 175.060 177.300 0.028 0.000 1.244 86 P CA -1.127 61.936 63.100 -0.060 0.000 0.801 86 P CB 1.191 32.833 31.700 -0.096 0.000 1.006 87 P HA 0.136 nan 4.420 nan 0.000 0.261 87 P C -0.263 177.119 177.300 0.137 0.000 1.268 87 P CA 0.379 63.562 63.100 0.138 0.000 0.833 87 P CB 0.194 31.964 31.700 0.116 0.000 1.231 88 N N 2.071 120.816 118.700 0.076 0.000 2.918 88 N HA 0.211 4.952 4.740 0.001 0.000 0.270 88 N C -2.578 172.941 175.510 0.016 0.000 1.536 88 N CA -1.504 51.574 53.050 0.047 0.000 0.877 88 N CB 1.082 39.578 38.487 0.016 0.000 1.190 88 N HN 0.224 nan 8.380 nan 0.000 0.492 89 P HA 0.056 nan 4.420 nan 0.000 0.272 89 P C -0.448 176.810 177.300 -0.070 0.000 1.230 89 P CA 0.044 63.178 63.100 0.057 0.000 0.788 89 P CB 1.325 33.151 31.700 0.210 0.000 0.949 90 S N 0.762 116.472 115.700 0.016 0.000 2.618 90 S HA 0.769 5.239 4.470 0.001 0.000 0.277 90 S C -0.824 173.803 174.600 0.046 0.000 1.138 90 S CA -0.850 57.308 58.200 -0.070 0.000 0.844 90 S CB 1.187 64.336 63.200 -0.085 0.000 1.127 90 S HN 0.326 nan 8.310 nan 0.000 0.474 91 I N 1.369 121.890 120.570 -0.081 0.000 2.512 91 I HA 0.390 4.560 4.170 0.001 0.000 0.287 91 I C -0.937 175.076 176.117 -0.174 0.000 1.069 91 I CA -0.437 60.815 61.300 -0.079 0.000 1.056 91 I CB 2.540 40.487 38.000 -0.089 0.000 1.229 91 I HN 0.654 nan 8.210 nan 0.000 0.429 92 T N 5.440 119.868 114.554 -0.211 0.000 2.786 92 T HA 0.525 4.876 4.350 0.001 0.000 0.283 92 T C -0.368 174.234 174.700 -0.163 0.000 0.992 92 T CA -0.489 61.524 62.100 -0.145 0.000 0.954 92 T CB 1.937 70.732 68.868 -0.121 0.000 0.934 92 T HN 0.160 nan 8.240 nan 0.000 0.440 93 V N 5.207 125.077 119.914 -0.074 0.000 2.448 93 V HA 0.562 4.682 4.120 0.001 0.000 0.295 93 V C -0.368 175.808 176.094 0.136 0.000 1.025 93 V CA -0.768 61.487 62.300 -0.076 0.000 0.859 93 V CB 1.474 33.116 31.823 -0.302 0.000 0.988 93 V HN 0.798 nan 8.190 nan 0.000 0.431 94 I N 3.456 124.073 120.570 0.078 0.000 2.465 94 I HA 0.387 4.557 4.170 0.001 0.000 0.291 94 I C -0.739 175.331 176.117 -0.079 0.000 1.014 94 I CA -0.536 60.749 61.300 -0.025 0.000 1.093 94 I CB 2.159 40.028 38.000 -0.218 0.000 1.267 94 I HN 0.499 nan 8.210 nan 0.000 0.431 95 D N 5.531 125.830 120.400 -0.169 0.000 2.339 95 D HA 0.121 4.761 4.640 0.001 0.000 0.241 95 D C 0.366 176.432 176.300 -0.390 0.000 1.183 95 D CA 0.067 53.930 54.000 -0.229 0.000 0.859 95 D CB 0.608 41.231 40.800 -0.294 0.000 1.067 95 D HN 0.454 nan 8.370 nan 0.000 0.484 96 H N 2.972 121.965 119.070 -0.129 0.000 2.537 96 H HA 0.208 4.765 4.556 0.001 0.000 0.295 96 H C 1.581 176.835 175.328 -0.123 0.000 1.054 96 H CA 0.508 56.501 56.048 -0.091 0.000 1.156 96 H CB 0.724 30.472 29.762 -0.023 0.000 1.468 96 H HN 0.752 nan 8.280 nan 0.000 0.551 97 G N 2.216 110.948 108.800 -0.114 0.000 4.526 97 G HA2 -0.405 3.555 3.960 0.001 0.000 0.217 97 G HA3 -0.405 3.555 3.960 0.001 0.000 0.217 97 G C 1.136 175.960 174.900 -0.126 0.000 1.428 97 G CA 0.609 45.644 45.100 -0.109 0.000 0.928 97 G HN 0.519 nan 8.290 nan 0.000 0.639 98 D N 1.501 121.851 120.400 -0.083 0.000 2.350 98 D HA 0.239 4.880 4.640 0.001 0.000 0.213 98 D C 1.131 177.371 176.300 -0.100 0.000 1.031 98 D CA 1.129 55.079 54.000 -0.083 0.000 0.861 98 D CB -0.002 40.766 40.800 -0.054 0.000 0.926 98 D HN 1.099 nan 8.370 nan 0.000 0.520 99 R N -1.944 118.483 120.500 -0.121 0.000 2.728 99 R HA 0.476 4.816 4.340 0.001 0.000 0.274 99 R C -1.679 174.562 176.300 -0.100 0.000 1.032 99 R CA -0.912 55.140 56.100 -0.080 0.000 0.866 99 R CB 0.115 30.453 30.300 0.064 0.000 1.263 99 R HN -0.138 nan 8.270 nan 0.000 0.475 100 F N 0.582 120.642 119.950 0.182 0.000 2.432 100 F HA 0.417 4.945 4.527 0.001 0.000 0.329 100 F C 0.386 176.232 175.800 0.078 0.000 1.076 100 F CA -0.567 57.498 58.000 0.107 0.000 1.018 100 F CB 2.015 41.035 39.000 0.033 0.000 1.201 100 F HN 0.417 nan 8.300 nan 0.000 0.489 101 Q N 2.826 122.752 119.800 0.210 0.000 2.331 101 Q HA 0.589 4.929 4.340 0.001 0.000 0.267 101 Q C -1.762 174.116 176.000 -0.203 0.000 1.006 101 Q CA -0.787 54.943 55.803 -0.122 0.000 0.818 101 Q CB 1.466 30.236 28.738 0.053 0.000 1.276 101 Q HN 0.605 nan 8.270 nan 0.000 0.450 102 I N 3.267 123.607 120.570 -0.383 0.000 2.433 102 I HA 0.498 4.668 4.170 0.001 0.000 0.292 102 I C -0.310 175.469 176.117 -0.563 0.000 1.001 102 I CA -0.321 60.727 61.300 -0.421 0.000 1.119 102 I CB 1.854 39.634 38.000 -0.366 0.000 1.289 102 I HN 0.477 nan 8.210 nan 0.000 0.438 103 R N 4.876 125.032 120.500 -0.574 0.000 2.561 103 R HA 0.661 5.002 4.340 0.001 0.000 0.297 103 R C -1.096 174.828 176.300 -0.627 0.000 0.969 103 R CA -0.610 55.181 56.100 -0.516 0.000 0.879 103 R CB 1.901 32.035 30.300 -0.276 0.000 1.178 103 R HN 0.411 nan 8.270 nan 0.000 0.445 104 F N 0.217 120.061 119.950 -0.176 0.000 2.476 104 F HA 0.227 4.755 4.527 0.001 0.000 0.358 104 F C 1.768 177.400 175.800 -0.279 0.000 1.091 104 F CA -0.651 57.182 58.000 -0.279 0.000 1.131 104 F CB 0.537 39.205 39.000 -0.555 0.000 1.653 104 F HN 0.445 nan 8.300 nan 0.000 0.518 105 D N -0.940 119.374 120.400 -0.144 0.000 2.097 105 D HA -0.089 4.551 4.640 0.001 0.000 0.197 105 D C -0.160 175.862 176.300 -0.463 0.000 0.984 105 D CA 1.803 55.578 54.000 -0.376 0.000 0.826 105 D CB -0.045 40.417 40.800 -0.562 0.000 0.973 105 D HN 0.227 nan 8.370 nan 0.000 0.460 106 Y N -0.623 119.630 120.300 -0.078 0.000 2.650 106 Y HA 0.487 5.037 4.550 0.001 0.000 0.331 106 Y C 1.260 177.132 175.900 -0.048 0.000 1.082 106 Y CA -0.649 57.411 58.100 -0.066 0.000 1.171 106 Y CB 1.285 39.695 38.460 -0.082 0.000 1.326 106 Y HN 0.106 nan 8.280 nan 0.000 0.513 107 G N 0.252 109.145 108.800 0.156 0.000 2.828 107 G HA2 -0.083 3.878 3.960 0.001 0.000 0.463 107 G HA3 -0.083 3.878 3.960 0.001 0.000 0.463 107 G C -0.344 174.587 174.900 0.051 0.000 1.394 107 G CA -0.587 44.563 45.100 0.082 0.000 0.862 107 G HN 0.995 nan 8.290 nan 0.000 0.540 108 T N -1.438 113.144 114.554 0.046 0.000 2.816 108 T HA 0.671 5.021 4.350 0.001 0.000 0.282 108 T C 0.937 175.633 174.700 -0.007 0.000 0.993 108 T CA 0.375 62.495 62.100 0.033 0.000 0.994 108 T CB 1.345 70.247 68.868 0.056 0.000 1.025 108 T HN 1.279 nan 8.240 nan 0.000 0.529 109 S N 0.290 115.958 115.700 -0.054 0.000 2.600 109 S HA 0.436 4.907 4.470 0.001 0.000 0.265 109 S C -0.075 174.350 174.600 -0.291 0.000 1.325 109 S CA -0.577 57.473 58.200 -0.249 0.000 1.002 109 S CB -0.068 62.876 63.200 -0.427 0.000 0.921 109 S HN 0.541 nan 8.310 nan 0.000 0.554 110 I N 1.647 121.941 120.570 -0.459 0.000 2.404 110 I HA 0.363 4.534 4.170 0.001 0.000 0.293 110 I C -1.044 174.720 176.117 -0.588 0.000 0.992 110 I CA -0.279 60.782 61.300 -0.398 0.000 1.149 110 I CB 0.895 38.591 38.000 -0.507 0.000 1.315 110 I HN 0.477 nan 8.210 nan 0.000 0.446 111 Y N 5.533 125.765 120.300 -0.114 0.000 2.335 111 Y HA 0.474 5.025 4.550 0.001 0.000 0.338 111 Y C -0.894 175.018 175.900 0.021 0.000 0.977 111 Y CA -0.648 57.432 58.100 -0.032 0.000 1.114 111 Y CB 1.459 39.898 38.460 -0.035 0.000 1.182 111 Y HN 0.438 nan 8.280 nan 0.000 0.463 112 Y N 3.808 124.147 120.300 0.065 0.000 2.363 112 Y HA 0.392 4.942 4.550 0.001 0.000 0.325 112 Y C -0.410 175.588 175.900 0.165 0.000 0.984 112 Y CA -1.173 56.982 58.100 0.091 0.000 1.248 112 Y CB 0.608 39.116 38.460 0.080 0.000 1.116 112 Y HN 0.663 nan 8.280 nan 0.000 0.470 113 N N 5.722 124.299 118.700 -0.205 0.000 2.412 113 N HA 0.005 4.745 4.740 0.001 0.000 0.254 113 N C -0.712 174.694 175.510 -0.174 0.000 1.232 113 N CA 0.173 53.127 53.050 -0.162 0.000 0.880 113 N CB 0.649 39.036 38.487 -0.166 0.000 1.076 113 N HN 0.513 nan 8.380 nan 0.000 0.458 114 K N 2.167 122.544 120.400 -0.039 0.000 2.382 114 K HA 0.044 4.364 4.320 0.001 0.000 0.275 114 K C 0.730 177.363 176.600 0.055 0.000 1.009 114 K CA 0.356 56.684 56.287 0.069 0.000 0.970 114 K CB 0.941 33.418 32.500 -0.038 0.000 0.934 114 K HN 0.527 nan 8.250 nan 0.000 0.479 115 R N 1.550 122.144 120.500 0.157 0.000 2.344 115 R HA 0.266 4.606 4.340 0.001 0.000 0.209 115 R C 0.148 176.524 176.300 0.128 0.000 0.886 115 R CA 0.148 56.321 56.100 0.120 0.000 1.040 115 R CB 0.515 30.913 30.300 0.164 0.000 1.114 115 R HN 0.458 nan 8.270 nan 0.000 0.547 116 I N 3.300 123.969 120.570 0.164 0.000 2.439 116 I HA 0.140 4.310 4.170 0.001 0.000 0.285 116 I C -0.315 175.877 176.117 0.125 0.000 1.021 116 I CA -0.930 60.453 61.300 0.138 0.000 1.091 116 I CB 1.837 39.934 38.000 0.161 0.000 1.242 116 I HN -0.089 nan 8.210 nan 0.000 0.439 117 K N 6.234 126.684 120.400 0.082 0.000 2.083 117 K HA 0.396 4.716 4.320 0.001 0.000 0.246 117 K C -0.598 176.047 176.600 0.075 0.000 1.160 117 K CA 0.051 56.376 56.287 0.064 0.000 1.060 117 K CB 0.408 32.931 32.500 0.037 0.000 1.417 117 K HN 0.632 nan 8.250 nan 0.000 0.329 118 E N 1.596 121.860 120.200 0.107 0.000 2.430 118 E HA 0.296 4.646 4.350 0.001 0.000 0.279 118 E C -1.043 175.653 176.600 0.160 0.000 1.003 118 E CA -1.022 55.448 56.400 0.117 0.000 0.801 118 E CB 1.564 31.338 29.700 0.123 0.000 1.313 118 E HN 0.400 nan 8.360 nan 0.000 0.459 119 N N 0.169 118.963 118.700 0.156 0.000 2.489 119 N HA 0.491 5.232 4.740 0.001 0.000 0.284 119 N C -0.922 174.737 175.510 0.249 0.000 1.158 119 N CA -0.421 52.755 53.050 0.210 0.000 0.965 119 N CB 1.580 40.160 38.487 0.154 0.000 1.195 119 N HN 0.484 nan 8.380 nan 0.000 0.506 120 A N 0.044 123.075 122.820 0.352 0.000 2.328 120 A HA 0.582 4.903 4.320 0.001 0.000 0.284 120 A C 0.656 178.362 177.584 0.203 0.000 1.160 120 A CA -0.289 51.929 52.037 0.301 0.000 0.818 120 A CB 0.324 19.570 19.000 0.410 0.000 1.087 120 A HN 0.741 nan 8.150 nan 0.000 0.504 121 A N 1.549 124.437 122.820 0.114 0.000 2.252 121 A HA 0.653 4.973 4.320 0.001 0.000 0.213 121 A C 0.874 178.457 177.584 -0.003 0.000 1.188 121 A CA 1.037 53.114 52.037 0.066 0.000 0.863 121 A CB -0.092 18.944 19.000 0.059 0.000 0.893 121 A HN 2.113 nan 8.150 nan 0.000 0.495 122 A N -0.777 122.016 122.820 -0.044 0.000 2.610 122 A HA 0.724 5.045 4.320 0.001 0.000 0.291 122 A C -1.484 175.947 177.584 -0.257 0.000 1.086 122 A CA -0.408 51.547 52.037 -0.137 0.000 0.677 122 A CB 0.711 19.667 19.000 -0.074 0.000 1.278 122 A HN 0.222 nan 8.150 nan 0.000 0.414 123 I N 0.780 121.144 120.570 -0.342 0.000 2.466 123 I HA 0.607 4.777 4.170 0.001 0.000 0.289 123 I C 0.316 176.317 176.117 -0.195 0.000 1.026 123 I CA -0.501 60.511 61.300 -0.481 0.000 1.078 123 I CB 1.985 39.545 38.000 -0.733 0.000 1.249 123 I HN 0.839 nan 8.210 nan 0.000 0.429 124 A N 5.597 128.362 122.820 -0.092 0.000 2.320 124 A HA 0.768 5.088 4.320 0.001 0.000 0.334 124 A C -1.711 175.932 177.584 0.098 0.000 1.147 124 A CA -0.376 51.675 52.037 0.023 0.000 0.820 124 A CB 1.398 20.415 19.000 0.027 0.000 1.218 124 A HN 0.603 nan 8.150 nan 0.000 0.482 125 Y N 2.399 122.635 120.300 -0.105 0.000 2.331 125 Y HA 0.498 5.048 4.550 0.001 0.000 0.326 125 Y C -1.409 174.348 175.900 -0.238 0.000 1.020 125 Y CA -2.107 55.809 58.100 -0.307 0.000 1.136 125 Y CB 1.379 39.730 38.460 -0.182 0.000 1.157 125 Y HN 0.672 nan 8.280 nan 0.000 0.444 126 N N 4.276 122.865 118.700 -0.186 0.000 2.258 126 N HA 0.857 5.597 4.740 0.001 0.000 0.299 126 N C -1.648 173.697 175.510 -0.275 0.000 1.047 126 N CA -0.493 52.414 53.050 -0.238 0.000 0.814 126 N CB 2.195 40.623 38.487 -0.099 0.000 1.413 126 N HN 0.741 nan 8.380 nan 0.000 0.478 127 A N 0.827 123.471 122.820 -0.295 0.000 2.573 127 A HA 0.301 4.621 4.320 0.001 0.000 0.299 127 A C 0.197 177.656 177.584 -0.208 0.000 1.060 127 A CA -0.482 51.407 52.037 -0.247 0.000 0.736 127 A CB 0.984 19.813 19.000 -0.285 0.000 1.280 127 A HN 0.469 nan 8.150 nan 0.000 0.401 128 E N 0.792 120.895 120.200 -0.161 0.000 2.051 128 E HA -0.078 4.272 4.350 0.001 0.000 0.189 128 E C 0.268 176.786 176.600 -0.138 0.000 0.979 128 E CA 1.443 57.764 56.400 -0.132 0.000 0.803 128 E CB 0.162 29.797 29.700 -0.108 0.000 0.761 128 E HN 0.602 nan 8.360 nan 0.000 0.451 129 N N 0.584 119.191 118.700 -0.155 0.000 2.750 129 N HA 0.013 4.753 4.740 0.001 0.000 0.253 129 N C -1.293 174.098 175.510 -0.199 0.000 1.408 129 N CA -0.024 52.932 53.050 -0.157 0.000 0.780 129 N CB 0.885 39.287 38.487 -0.142 0.000 1.191 129 N HN -0.200 nan 8.380 nan 0.000 0.511 130 S N 1.620 117.200 115.700 -0.201 0.000 2.558 130 S HA 0.002 4.472 4.470 0.001 0.000 0.291 130 S C 1.228 175.647 174.600 -0.301 0.000 1.306 130 S CA -0.257 57.811 58.200 -0.221 0.000 1.056 130 S CB 0.312 63.438 63.200 -0.122 0.000 0.836 130 S HN 0.528 nan 8.310 nan 0.000 0.504 131 L N 4.743 125.651 121.223 -0.525 0.000 2.341 131 L HA 0.384 4.724 4.340 0.001 0.000 0.214 131 L C 0.063 176.538 176.870 -0.658 0.000 1.115 131 L CA 1.236 55.594 54.840 -0.804 0.000 0.820 131 L CB -0.545 40.792 42.059 -1.204 0.000 0.944 131 L HN 0.660 nan 8.230 nan 0.000 0.452 132 F N -2.130 117.822 119.950 0.003 0.000 2.631 132 F HA 0.433 4.961 4.527 0.001 0.000 0.350 132 F C 1.106 176.981 175.800 0.125 0.000 1.080 132 F CA -1.142 56.909 58.000 0.084 0.000 1.026 132 F CB 0.679 39.764 39.000 0.142 0.000 1.347 132 F HN -0.271 nan 8.300 nan 0.000 0.501 133 S N -0.336 115.571 115.700 0.346 0.000 2.624 133 S HA 0.423 4.894 4.470 0.001 0.000 0.263 133 S C -0.406 174.353 174.600 0.264 0.000 1.287 133 S CA -0.597 57.730 58.200 0.212 0.000 0.990 133 S CB 1.446 64.725 63.200 0.130 0.000 0.950 133 S HN 0.563 nan 8.310 nan 0.000 0.561 134 S N 2.032 117.824 115.700 0.153 0.000 2.733 134 S HA 0.586 5.056 4.470 0.001 0.000 0.294 134 S C -2.499 172.081 174.600 -0.034 0.000 1.149 134 S CA -1.236 57.043 58.200 0.131 0.000 1.034 134 S CB 0.735 64.019 63.200 0.141 0.000 1.015 134 S HN 0.777 nan 8.310 nan 0.000 0.486 135 P HA 0.520 nan 4.420 nan 0.000 0.293 135 P C -0.691 176.566 177.300 -0.073 0.000 1.304 135 P CA -0.575 62.295 63.100 -0.382 0.000 0.767 135 P CB 0.574 31.633 31.700 -1.068 0.000 1.247 136 V N -4.212 115.696 119.914 -0.010 0.000 2.667 136 V HA 0.538 4.659 4.120 0.001 0.000 0.308 136 V C 0.043 176.130 176.094 -0.011 0.000 1.048 136 V CA -0.575 61.710 62.300 -0.024 0.000 0.928 136 V CB 1.025 32.782 31.823 -0.111 0.000 1.004 136 V HN 0.475 nan 8.190 nan 0.000 0.444 137 T N 3.232 117.785 114.554 -0.002 0.000 2.832 137 T HA 0.581 4.932 4.350 0.001 0.000 0.296 137 T C -0.286 174.391 174.700 -0.038 0.000 0.968 137 T CA -0.094 62.024 62.100 0.030 0.000 1.107 137 T CB 1.123 70.015 68.868 0.039 0.000 0.916 137 T HN 0.718 nan 8.240 nan 0.000 0.517 138 V N 4.383 124.282 119.914 -0.026 0.000 2.482 138 V HA 0.354 4.475 4.120 0.001 0.000 0.295 138 V C -0.545 175.577 176.094 0.046 0.000 1.026 138 V CA -0.951 61.343 62.300 -0.009 0.000 0.856 138 V CB 1.929 33.743 31.823 -0.016 0.000 1.001 138 V HN 0.847 nan 8.190 nan 0.000 0.424 139 D N 3.587 124.001 120.400 0.025 0.000 2.344 139 D HA 0.490 5.130 4.640 0.001 0.000 0.239 139 D C -0.810 175.499 176.300 0.015 0.000 1.064 139 D CA -0.119 53.867 54.000 -0.024 0.000 0.829 139 D CB 2.752 43.525 40.800 -0.046 0.000 1.129 139 D HN 0.271 nan 8.370 nan 0.000 0.506 140 V N 4.101 124.026 119.914 0.017 0.000 2.417 140 V HA 0.231 4.351 4.120 0.001 0.000 0.291 140 V C 0.059 176.121 176.094 -0.053 0.000 1.024 140 V CA -0.700 61.686 62.300 0.144 0.000 0.861 140 V CB 1.650 33.665 31.823 0.320 0.000 0.985 140 V HN 0.487 nan 8.190 nan 0.000 0.436 141 H N 3.059 122.214 119.070 0.142 0.000 2.499 141 H HA 0.333 4.889 4.556 0.001 0.000 0.340 141 H C 1.005 176.351 175.328 0.031 0.000 1.148 141 H CA -0.088 56.000 56.048 0.068 0.000 1.215 141 H CB 2.341 32.125 29.762 0.036 0.000 1.529 141 H HN 0.739 nan 8.280 nan 0.000 0.510 142 G N 2.069 110.940 108.800 0.118 0.000 2.511 142 G HA2 0.093 4.053 3.960 0.001 0.000 0.217 142 G HA3 0.093 4.053 3.960 0.001 0.000 0.217 142 G C 0.507 175.411 174.900 0.006 0.000 1.133 142 G CA 0.419 45.542 45.100 0.039 0.000 0.792 142 G HN 0.545 nan 8.290 nan 0.000 0.539 143 L N -3.394 117.854 121.223 0.043 0.000 2.671 143 L HA 0.571 4.911 4.340 0.001 0.000 0.259 143 L C -0.824 176.039 176.870 -0.011 0.000 1.021 143 L CA -1.266 53.571 54.840 -0.004 0.000 0.871 143 L CB 1.522 43.577 42.059 -0.006 0.000 1.472 143 L HN -0.209 nan 8.230 nan 0.000 0.410 144 L N 3.488 124.678 121.223 -0.056 0.000 2.559 144 L HA 0.219 4.559 4.340 0.001 0.000 0.274 144 L C -1.725 175.085 176.870 -0.099 0.000 1.205 144 L CA -0.907 53.869 54.840 -0.105 0.000 0.907 144 L CB 0.678 42.694 42.059 -0.072 0.000 1.153 144 L HN 0.609 nan 8.230 nan 0.000 0.490 145 P HA 0.328 nan 4.420 nan 0.000 0.276 145 P C -2.614 174.646 177.300 -0.067 0.000 1.261 145 P CA -1.529 61.516 63.100 -0.091 0.000 0.800 145 P CB -0.229 31.398 31.700 -0.123 0.000 1.066 146 P HA 0.162 nan 4.420 nan 0.000 0.266 146 P C -0.551 176.729 177.300 -0.033 0.000 1.195 146 P CA 0.425 63.510 63.100 -0.025 0.000 0.768 146 P CB 0.236 31.930 31.700 -0.010 0.000 0.838 147 L N 4.521 125.725 121.223 -0.030 0.000 2.309 147 L HA 0.503 4.843 4.340 0.001 0.000 0.282 147 L C -1.543 175.314 176.870 -0.021 0.000 1.036 147 L CA -1.981 52.841 54.840 -0.031 0.000 0.806 147 L CB 0.827 42.867 42.059 -0.033 0.000 1.220 147 L HN 0.331 nan 8.230 nan 0.000 0.429 148 P HA 0.294 nan 4.420 nan 0.000 0.276 148 P C -2.273 175.019 177.300 -0.013 0.000 1.244 148 P CA -1.336 61.756 63.100 -0.014 0.000 0.801 148 P CB 0.332 32.024 31.700 -0.012 0.000 1.006 149 P HA -0.047 nan 4.420 nan 0.000 0.220 149 P C -0.618 176.676 177.300 -0.009 0.000 1.144 149 P CA 1.614 64.709 63.100 -0.009 0.000 0.800 149 P CB -0.009 31.687 31.700 -0.006 0.000 0.772 150 A N 0.000 122.814 122.820 -0.011 0.000 2.254 150 A HA 0.000 4.320 4.320 0.001 0.000 0.244 150 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 150 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486