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 1jsd_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWPGLVAG WYGFQHSNDQ GVGMAADSDS TQKAIDKITS DATA SEQUENCE KVNNIVDKMN KQYGIIDHEF SEIETRLNMI NNKIDDQIQD IWTYNAELLV DATA SEQUENCE LLENQKTLDE HDANVNNLYN KVKRALGSNA MEDGKGCFEL YHKcDDQcME DATA SEQUENCE TIRNGTYNRR 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 L N -0.378 120.815 121.223 -0.050 0.000 2.034 2 L HA 0.021 4.361 4.340 0.001 0.000 0.217 2 L C 2.251 178.890 176.870 -0.384 0.000 1.077 2 L CA 2.207 56.913 54.840 -0.224 0.000 0.769 2 L CB -0.574 41.323 42.059 -0.270 0.000 0.890 2 L HN 0.533 nan 8.230 nan 0.000 0.435 3 F N -0.851 119.088 119.950 -0.019 0.000 2.765 3 F HA 0.306 4.833 4.527 0.000 0.000 0.302 3 F C 1.861 177.668 175.800 0.011 0.000 1.111 3 F CA 0.489 58.484 58.000 -0.010 0.000 1.359 3 F CB -0.423 38.565 39.000 -0.021 0.000 1.097 3 F HN 0.183 nan 8.300 nan 0.000 0.577 4 G N 0.344 109.204 108.800 0.100 0.000 2.175 4 G HA2 -0.366 3.594 3.960 0.001 0.000 0.265 4 G HA3 -0.366 3.594 3.960 0.001 0.000 0.265 4 G C 1.175 176.180 174.900 0.176 0.000 0.979 4 G CA 0.608 45.772 45.100 0.107 0.000 0.663 4 G HN 0.566 nan 8.290 nan 0.000 0.533 5 A N -0.393 122.479 122.820 0.087 0.000 1.919 5 A HA 0.649 4.969 4.320 0.001 0.000 0.211 5 A C 1.200 178.626 177.584 -0.264 0.000 1.310 5 A CA 0.710 52.657 52.037 -0.149 0.000 0.651 5 A CB 0.095 19.002 19.000 -0.154 0.000 0.996 5 A HN 0.673 nan 8.150 nan 0.000 0.479 6 I N 0.572 121.045 120.570 -0.162 0.000 2.598 6 I HA 0.230 4.400 4.170 0.001 0.000 0.284 6 I C 1.259 177.302 176.117 -0.124 0.000 1.140 6 I CA 0.655 61.858 61.300 -0.163 0.000 1.420 6 I CB 0.693 38.629 38.000 -0.106 0.000 1.387 6 I HN 0.610 nan 8.210 nan 0.000 0.553 7 A N 4.428 127.161 122.820 -0.145 0.000 2.826 7 A HA -0.174 4.146 4.320 0.001 0.000 0.274 7 A C 0.884 178.420 177.584 -0.081 0.000 1.443 7 A CA 1.106 53.081 52.037 -0.102 0.000 0.833 7 A CB -2.085 16.872 19.000 -0.071 0.000 1.023 7 A HN 1.015 nan 8.150 nan 0.000 0.600 8 G N -1.256 107.480 108.800 -0.107 0.000 3.267 8 G HA2 0.500 4.460 3.960 0.001 0.000 0.200 8 G HA3 0.500 4.460 3.960 0.001 0.000 0.200 8 G C 0.683 175.565 174.900 -0.030 0.000 1.603 8 G CA 0.210 45.285 45.100 -0.042 0.000 0.753 8 G HN 1.173 nan 8.290 nan 0.000 0.755 9 F N 0.379 120.249 119.950 -0.134 0.000 2.558 9 F HA 0.448 4.975 4.527 0.001 0.000 0.298 9 F C 0.792 176.490 175.800 -0.171 0.000 1.119 9 F CA 0.058 57.968 58.000 -0.151 0.000 1.451 9 F CB -0.037 38.852 39.000 -0.185 0.000 1.091 9 F HN -0.117 nan 8.300 nan 0.000 0.563 10 I N 2.291 122.376 120.570 -0.808 0.000 2.316 10 I HA 0.117 4.287 4.170 0.001 0.000 0.286 10 I C 0.687 176.580 176.117 -0.373 0.000 1.107 10 I CA -0.209 60.680 61.300 -0.685 0.000 1.219 10 I CB 0.679 38.162 38.000 -0.861 0.000 1.455 10 I HN 0.216 nan 8.210 nan 0.000 0.498 11 E N 3.787 123.854 120.200 -0.222 0.000 2.130 11 E HA -0.120 4.230 4.350 0.001 0.000 0.196 11 E C 1.105 177.630 176.600 -0.124 0.000 0.998 11 E CA 0.776 57.096 56.400 -0.133 0.000 0.806 11 E CB 0.117 29.775 29.700 -0.071 0.000 0.738 11 E HN 0.765 nan 8.360 nan 0.000 0.459 12 G N -0.536 108.177 108.800 -0.144 0.000 2.694 12 G HA2 0.528 4.488 3.960 0.001 0.000 0.290 12 G HA3 0.528 4.488 3.960 0.001 0.000 0.290 12 G C -0.623 174.165 174.900 -0.187 0.000 1.386 12 G CA -0.374 44.658 45.100 -0.115 0.000 0.872 12 G HN 0.157 nan 8.290 nan 0.000 0.475 13 G N -1.440 107.284 108.800 -0.126 0.000 2.547 13 G HA2 0.509 4.469 3.960 0.001 0.000 0.291 13 G HA3 0.509 4.469 3.960 0.001 0.000 0.291 13 G C -1.086 173.838 174.900 0.040 0.000 1.211 13 G CA -0.567 44.443 45.100 -0.150 0.000 0.950 13 G HN 0.400 nan 8.290 nan 0.000 0.504 14 W N 0.451 121.747 121.300 -0.007 0.000 2.361 14 W HA 0.378 5.039 4.660 0.000 0.000 0.314 14 W C -1.491 175.029 176.519 0.003 0.000 1.041 14 W CA -2.401 54.943 57.345 -0.002 0.000 1.241 14 W CB 1.484 30.948 29.460 0.008 0.000 1.279 14 W HN 0.422 nan 8.180 nan 0.000 0.436 15 P HA -0.014 nan 4.420 nan 0.000 0.231 15 P C 1.354 178.708 177.300 0.091 0.000 1.168 15 P CA 0.923 64.091 63.100 0.113 0.000 0.779 15 P CB 0.360 32.104 31.700 0.072 0.000 0.844 16 G N 0.172 109.023 108.800 0.085 0.000 2.848 16 G HA2 -0.017 3.943 3.960 0.001 0.000 0.208 16 G HA3 -0.017 3.943 3.960 0.001 0.000 0.208 16 G C 0.511 175.444 174.900 0.056 0.000 1.152 16 G CA -0.116 45.001 45.100 0.027 0.000 0.789 16 G HN 0.222 nan 8.290 nan 0.000 0.531 17 L N 2.596 123.907 121.223 0.146 0.000 2.389 17 L HA 0.315 4.655 4.340 0.001 0.000 0.265 17 L C 1.573 178.500 176.870 0.094 0.000 1.167 17 L CA -0.387 54.554 54.840 0.169 0.000 1.045 17 L CB 0.804 43.054 42.059 0.319 0.000 1.351 17 L HN 0.002 nan 8.230 nan 0.000 0.419 18 V N 1.097 121.040 119.914 0.049 0.000 2.788 18 V HA 0.085 4.206 4.120 0.001 0.000 0.251 18 V C 1.895 177.975 176.094 -0.023 0.000 1.068 18 V CA 1.315 63.623 62.300 0.013 0.000 1.090 18 V CB -0.734 31.091 31.823 0.005 0.000 0.710 18 V HN 0.617 nan 8.190 nan 0.000 0.467 19 A N 0.357 123.165 122.820 -0.020 0.000 2.072 19 A HA 0.608 4.928 4.320 0.001 0.000 0.216 19 A C 1.332 178.836 177.584 -0.134 0.000 1.156 19 A CA 1.155 53.155 52.037 -0.061 0.000 0.701 19 A CB -0.572 18.411 19.000 -0.027 0.000 0.816 19 A HN 1.071 nan 8.150 nan 0.000 0.458 20 G N -3.934 104.788 108.800 -0.131 0.000 2.550 20 G HA2 0.378 4.339 3.960 0.001 0.000 0.293 20 G HA3 0.378 4.339 3.960 0.001 0.000 0.293 20 G C -0.054 174.733 174.900 -0.189 0.000 1.402 20 G CA -0.222 44.714 45.100 -0.273 0.000 0.784 20 G HN 0.037 nan 8.290 nan 0.000 0.482 21 W N -0.403 120.679 121.300 -0.364 0.000 2.436 21 W HA 0.202 4.862 4.660 0.000 0.000 0.284 21 W C 0.236 176.508 176.519 -0.413 0.000 1.225 21 W CA 0.606 57.630 57.345 -0.534 0.000 1.271 21 W CB -0.479 28.413 29.460 -0.946 0.000 1.114 21 W HN 0.352 nan 8.180 nan 0.000 0.559 22 Y N -0.697 119.722 120.300 0.197 0.000 2.499 22 Y HA 0.729 5.279 4.550 0.001 0.000 0.347 22 Y C 0.708 176.639 175.900 0.051 0.000 0.987 22 Y CA -0.908 57.226 58.100 0.057 0.000 1.044 22 Y CB 1.683 40.159 38.460 0.026 0.000 1.245 22 Y HN -0.178 nan 8.280 nan 0.000 0.461 23 G N 0.882 109.778 108.800 0.160 0.000 2.561 23 G HA2 0.640 4.601 3.960 0.001 0.000 0.310 23 G HA3 0.640 4.601 3.960 0.001 0.000 0.310 23 G C -2.318 172.664 174.900 0.136 0.000 1.292 23 G CA -0.911 44.305 45.100 0.193 0.000 0.811 23 G HN 0.349 nan 8.290 nan 0.000 0.482 24 F N -0.005 120.190 119.950 0.408 0.000 2.546 24 F HA 0.717 5.244 4.527 0.001 0.000 0.320 24 F C 0.218 176.175 175.800 0.263 0.000 1.076 24 F CA -0.647 57.583 58.000 0.383 0.000 0.928 24 F CB 2.744 41.884 39.000 0.234 0.000 1.189 24 F HN 0.432 nan 8.300 nan 0.000 0.465 25 Q N 3.438 123.474 119.800 0.394 0.000 2.321 25 Q HA 0.320 4.660 4.340 0.001 0.000 0.270 25 Q C -1.521 174.569 176.000 0.149 0.000 1.032 25 Q CA -0.777 55.028 55.803 0.002 0.000 0.784 25 Q CB 1.595 30.034 28.738 -0.499 0.000 1.264 25 Q HN 0.849 nan 8.270 nan 0.000 0.448 26 H N 0.247 119.331 119.070 0.023 0.000 2.670 26 H HA 0.707 5.263 4.556 0.001 0.000 0.361 26 H C -1.430 173.897 175.328 -0.002 0.000 1.169 26 H CA -1.012 55.056 56.048 0.032 0.000 1.198 26 H CB 2.082 31.854 29.762 0.017 0.000 1.700 26 H HN 0.438 nan 8.280 nan 0.000 0.542 27 S N 2.357 118.040 115.700 -0.029 0.000 2.736 27 S HA 0.322 4.792 4.470 0.001 0.000 0.285 27 S C -0.762 173.861 174.600 0.038 0.000 1.163 27 S CA -0.860 57.298 58.200 -0.071 0.000 1.025 27 S CB 0.902 64.072 63.200 -0.050 0.000 1.030 27 S HN 0.913 nan 8.310 nan 0.000 0.486 28 N N 0.513 119.246 118.700 0.055 0.000 3.316 28 N HA 0.404 5.144 4.740 0.001 0.000 0.300 28 N C -0.282 175.258 175.510 0.049 0.000 1.567 28 N CA -0.787 52.307 53.050 0.074 0.000 0.821 28 N CB -0.108 38.450 38.487 0.118 0.000 1.748 28 N HN 0.117 nan 8.380 nan 0.000 0.603 29 D N -0.213 120.217 120.400 0.050 0.000 2.158 29 D HA -0.156 4.484 4.640 0.001 0.000 0.197 29 D C 1.092 177.412 176.300 0.034 0.000 0.995 29 D CA 1.616 55.638 54.000 0.037 0.000 0.846 29 D CB -0.071 40.751 40.800 0.037 0.000 0.941 29 D HN 0.602 nan 8.370 nan 0.000 0.456 30 Q N -0.165 119.665 119.800 0.050 0.000 2.436 30 Q HA 0.262 4.602 4.340 0.001 0.000 0.209 30 Q C 1.046 177.071 176.000 0.042 0.000 0.965 30 Q CA 0.601 56.434 55.803 0.049 0.000 0.910 30 Q CB 0.541 29.317 28.738 0.064 0.000 0.980 30 Q HN 0.237 nan 8.270 nan 0.000 0.491 31 G N -0.548 108.267 108.800 0.025 0.000 2.334 31 G HA2 -0.001 3.959 3.960 0.001 0.000 0.315 31 G HA3 -0.001 3.959 3.960 0.001 0.000 0.315 31 G C -1.582 173.242 174.900 -0.127 0.000 1.284 31 G CA -0.888 44.195 45.100 -0.028 0.000 0.985 31 G HN -0.034 nan 8.290 nan 0.000 0.504 32 V N 0.336 120.134 119.914 -0.194 0.000 2.628 32 V HA 0.959 5.080 4.120 0.001 0.000 0.306 32 V C 0.807 176.678 176.094 -0.372 0.000 1.045 32 V CA 0.459 62.543 62.300 -0.361 0.000 0.905 32 V CB 1.340 33.021 31.823 -0.237 0.000 0.997 32 V HN 2.151 nan 8.190 nan 0.000 0.436 33 G N 3.820 112.283 108.800 -0.563 0.000 2.646 33 G HA2 0.739 4.699 3.960 0.001 0.000 0.291 33 G HA3 0.739 4.699 3.960 0.001 0.000 0.291 33 G C -1.374 173.438 174.900 -0.147 0.000 1.445 33 G CA -0.752 44.205 45.100 -0.239 0.000 0.814 33 G HN 0.863 nan 8.290 nan 0.000 0.495 34 M N -0.345 119.210 119.600 -0.074 0.000 2.531 34 M HA 0.927 5.407 4.480 0.001 0.000 0.286 34 M C -0.805 175.538 176.300 0.072 0.000 1.232 34 M CA -1.076 54.206 55.300 -0.031 0.000 0.877 34 M CB 2.457 34.881 32.600 -0.294 0.000 1.726 34 M HN 1.574 nan 8.290 nan 0.000 0.463 35 A N 1.292 124.215 122.820 0.172 0.000 2.604 35 A HA 0.918 5.238 4.320 0.001 0.000 0.295 35 A C -1.050 176.681 177.584 0.246 0.000 1.067 35 A CA -0.509 51.629 52.037 0.169 0.000 0.683 35 A CB 1.317 20.401 19.000 0.139 0.000 1.281 35 A HN 1.411 nan 8.150 nan 0.000 0.407 36 A N 0.444 123.373 122.820 0.181 0.000 2.386 36 A HA 0.524 4.844 4.320 0.001 0.000 0.248 36 A C -0.102 177.617 177.584 0.224 0.000 1.082 36 A CA 0.259 52.406 52.037 0.182 0.000 0.789 36 A CB 0.004 19.050 19.000 0.077 0.000 1.025 36 A HN 0.877 nan 8.150 nan 0.000 0.490 37 D N 1.299 121.851 120.400 0.253 0.000 2.365 37 D HA 0.368 5.008 4.640 0.001 0.000 0.237 37 D C 0.996 177.413 176.300 0.195 0.000 1.190 37 D CA 0.223 54.404 54.000 0.302 0.000 0.867 37 D CB 0.718 41.713 40.800 0.324 0.000 1.050 37 D HN 0.290 nan 8.370 nan 0.000 0.491 38 S N 2.901 118.689 115.700 0.146 0.000 2.370 38 S HA -0.207 4.263 4.470 0.001 0.000 0.226 38 S C 1.376 176.034 174.600 0.096 0.000 1.033 38 S CA 1.256 59.508 58.200 0.087 0.000 1.011 38 S CB -0.260 62.976 63.200 0.060 0.000 0.852 38 S HN 0.755 nan 8.310 nan 0.000 0.457 39 D N 1.605 122.076 120.400 0.118 0.000 2.087 39 D HA -0.143 4.498 4.640 0.001 0.000 0.192 39 D C 2.225 178.608 176.300 0.139 0.000 0.993 39 D CA 2.119 56.185 54.000 0.111 0.000 0.828 39 D CB -0.348 40.519 40.800 0.111 0.000 0.968 39 D HN 0.430 nan 8.370 nan 0.000 0.448 40 S N -1.428 114.385 115.700 0.189 0.000 2.368 40 S HA -0.159 4.311 4.470 0.001 0.000 0.225 40 S C 2.136 176.962 174.600 0.376 0.000 1.030 40 S CA 1.702 60.056 58.200 0.257 0.000 0.999 40 S CB -1.007 62.352 63.200 0.264 0.000 0.844 40 S HN 0.277 nan 8.310 nan 0.000 0.459 41 T N 1.750 116.479 114.554 0.293 0.000 2.737 41 T HA -0.083 4.267 4.350 0.001 0.000 0.265 41 T C 1.980 176.730 174.700 0.083 0.000 1.038 41 T CA 1.686 63.864 62.100 0.130 0.000 1.144 41 T CB -0.502 68.323 68.868 -0.071 0.000 0.866 41 T HN 0.438 nan 8.240 nan 0.000 0.434 42 Q N 1.287 121.120 119.800 0.055 0.000 2.124 42 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 42 Q C 2.069 178.117 176.000 0.079 0.000 0.977 42 Q CA 1.594 57.415 55.803 0.030 0.000 0.850 42 Q CB -0.158 28.593 28.738 0.021 0.000 0.901 42 Q HN 0.451 nan 8.270 nan 0.000 0.429 43 K N -0.606 119.863 120.400 0.115 0.000 2.057 43 K HA -0.064 4.256 4.320 0.001 0.000 0.207 43 K C 2.036 178.726 176.600 0.149 0.000 1.049 43 K CA 1.127 57.481 56.287 0.112 0.000 0.931 43 K CB -0.244 32.318 32.500 0.103 0.000 0.714 43 K HN 0.249 nan 8.250 nan 0.000 0.440 44 A N 1.521 124.491 122.820 0.249 0.000 1.930 44 A HA -0.115 4.205 4.320 0.001 0.000 0.217 44 A C 2.129 179.943 177.584 0.383 0.000 1.175 44 A CA 1.134 53.370 52.037 0.332 0.000 0.627 44 A CB -0.538 18.817 19.000 0.592 0.000 0.815 44 A HN 0.157 nan 8.150 nan 0.000 0.443 45 I N 0.080 120.848 120.570 0.330 0.000 2.179 45 I HA -0.255 3.916 4.170 0.001 0.000 0.242 45 I C 1.846 178.051 176.117 0.147 0.000 1.088 45 I CA 1.547 62.975 61.300 0.212 0.000 1.357 45 I CB -0.465 37.507 38.000 -0.046 0.000 1.051 45 I HN 0.273 nan 8.210 nan 0.000 0.409 46 D N 1.040 121.500 120.400 0.099 0.000 2.117 46 D HA -0.169 4.472 4.640 0.001 0.000 0.197 46 D C 2.159 178.502 176.300 0.072 0.000 0.987 46 D CA 1.267 55.308 54.000 0.069 0.000 0.829 46 D CB -0.218 40.613 40.800 0.051 0.000 0.961 46 D HN 0.333 nan 8.370 nan 0.000 0.460 47 K N 0.019 120.467 120.400 0.081 0.000 2.026 47 K HA -0.105 4.216 4.320 0.001 0.000 0.208 47 K C 2.130 178.762 176.600 0.053 0.000 1.048 47 K CA 0.488 56.806 56.287 0.053 0.000 0.929 47 K CB -0.146 32.373 32.500 0.033 0.000 0.713 47 K HN 0.042 nan 8.250 nan 0.000 0.439 48 I N 1.415 122.038 120.570 0.088 0.000 2.394 48 I HA -0.206 3.965 4.170 0.001 0.000 0.251 48 I C 1.751 177.923 176.117 0.091 0.000 1.136 48 I CA 1.679 63.030 61.300 0.084 0.000 1.425 48 I CB -0.278 37.804 38.000 0.138 0.000 1.079 48 I HN 0.092 nan 8.210 nan 0.000 0.425 49 T N -0.255 114.359 114.554 0.101 0.000 2.788 49 T HA -0.123 4.227 4.350 0.001 0.000 0.268 49 T C 2.052 176.781 174.700 0.049 0.000 1.044 49 T CA 1.749 63.893 62.100 0.073 0.000 1.139 49 T CB -0.258 68.647 68.868 0.062 0.000 0.867 49 T HN 0.345 nan 8.240 nan 0.000 0.454 50 S N 0.756 116.482 115.700 0.043 0.000 2.368 50 S HA -0.054 4.416 4.470 0.001 0.000 0.224 50 S C 2.007 176.623 174.600 0.027 0.000 1.029 50 S CA 0.965 59.184 58.200 0.031 0.000 0.988 50 S CB -0.181 63.035 63.200 0.027 0.000 0.838 50 S HN 0.494 nan 8.310 nan 0.000 0.462 51 K N 1.258 121.675 120.400 0.028 0.000 2.057 51 K HA -0.084 4.236 4.320 0.001 0.000 0.207 51 K C 1.941 178.556 176.600 0.024 0.000 1.049 51 K CA 1.300 57.600 56.287 0.021 0.000 0.931 51 K CB -0.255 32.253 32.500 0.014 0.000 0.714 51 K HN 0.170 nan 8.250 nan 0.000 0.440 52 V N 2.320 122.253 119.914 0.031 0.000 2.295 52 V HA -0.264 3.856 4.120 0.001 0.000 0.246 52 V C 2.002 178.110 176.094 0.023 0.000 1.049 52 V CA 1.984 64.302 62.300 0.030 0.000 1.024 52 V CB -0.678 31.169 31.823 0.040 0.000 0.648 52 V HN 0.417 nan 8.190 nan 0.000 0.447 53 N N 0.645 119.359 118.700 0.024 0.000 2.166 53 N HA -0.139 4.602 4.740 0.001 0.000 0.186 53 N C 1.679 177.198 175.510 0.015 0.000 1.019 53 N CA 1.313 54.373 53.050 0.018 0.000 0.856 53 N CB -0.559 37.939 38.487 0.018 0.000 0.993 53 N HN 0.490 nan 8.380 nan 0.000 0.426 54 N N 0.907 119.618 118.700 0.018 0.000 2.216 54 N HA 0.021 4.762 4.740 0.001 0.000 0.183 54 N C 1.899 177.421 175.510 0.019 0.000 1.017 54 N CA 0.407 53.468 53.050 0.018 0.000 0.861 54 N CB -0.046 38.453 38.487 0.020 0.000 0.986 54 N HN 0.293 nan 8.380 nan 0.000 0.428 55 I N 0.572 121.154 120.570 0.019 0.000 2.226 55 I HA -0.208 3.962 4.170 0.001 0.000 0.245 55 I C 2.133 178.259 176.117 0.014 0.000 1.100 55 I CA 0.701 62.013 61.300 0.021 0.000 1.374 55 I CB -0.171 37.840 38.000 0.020 0.000 1.057 55 I HN -0.112 nan 8.210 nan 0.000 0.413 56 V N 0.864 120.783 119.914 0.009 0.000 2.295 56 V HA -0.348 3.773 4.120 0.001 0.000 0.246 56 V C 2.193 178.283 176.094 -0.006 0.000 1.049 56 V CA 2.462 64.762 62.300 -0.001 0.000 1.024 56 V CB -0.653 31.170 31.823 -0.001 0.000 0.648 56 V HN 0.482 nan 8.190 nan 0.000 0.447 57 D N -0.455 119.946 120.400 0.000 0.000 2.178 57 D HA -0.190 4.451 4.640 0.001 0.000 0.201 57 D C 2.089 178.390 176.300 0.001 0.000 0.980 57 D CA 1.131 55.130 54.000 -0.001 0.000 0.842 57 D CB -0.014 40.790 40.800 0.006 0.000 0.948 57 D HN 0.184 nan 8.370 nan 0.000 0.472 58 K N -0.864 119.544 120.400 0.012 0.000 2.243 58 K HA 0.192 4.512 4.320 0.001 0.000 0.201 58 K C 1.421 178.031 176.600 0.016 0.000 1.051 58 K CA 0.606 56.908 56.287 0.027 0.000 0.970 58 K CB 0.189 32.717 32.500 0.046 0.000 0.755 58 K HN 0.166 nan 8.250 nan 0.000 0.465 59 M N 0.453 120.051 119.600 -0.004 0.000 2.333 59 M HA 0.087 4.567 4.480 0.001 0.000 0.257 59 M C 0.500 176.741 176.300 -0.099 0.000 1.078 59 M CA 0.427 55.704 55.300 -0.038 0.000 1.005 59 M CB -0.135 32.467 32.600 0.003 0.000 1.444 59 M HN 0.273 nan 8.290 nan 0.000 0.496 60 N N 0.392 119.043 118.700 -0.081 0.000 2.461 60 N HA -0.034 4.707 4.740 0.001 0.000 0.188 60 N C 0.560 175.991 175.510 -0.132 0.000 1.134 60 N CA -0.062 52.929 53.050 -0.099 0.000 0.878 60 N CB 0.320 38.769 38.487 -0.064 0.000 0.972 60 N HN 0.170 nan 8.380 nan 0.000 0.456 61 K N 2.448 122.752 120.400 -0.160 0.000 2.339 61 K HA -0.016 4.305 4.320 0.001 0.000 0.286 61 K C 0.309 176.763 176.600 -0.243 0.000 1.050 61 K CA -0.520 55.669 56.287 -0.164 0.000 0.956 61 K CB 0.738 33.161 32.500 -0.128 0.000 0.990 61 K HN 0.263 nan 8.250 nan 0.000 0.475 62 Q N 3.626 123.305 119.800 -0.203 0.000 2.368 62 Q HA 0.112 4.453 4.340 0.001 0.000 0.237 62 Q C -1.060 174.835 176.000 -0.175 0.000 0.987 62 Q CA -0.502 55.138 55.803 -0.271 0.000 0.896 62 Q CB 0.529 29.137 28.738 -0.217 0.000 1.241 62 Q HN 0.564 nan 8.270 nan 0.000 0.485 63 Y N -1.808 118.402 120.300 -0.150 0.000 2.468 63 Y HA 0.754 5.304 4.550 0.000 0.000 0.342 63 Y C -0.188 175.697 175.900 -0.026 0.000 1.021 63 Y CA -1.287 56.772 58.100 -0.069 0.000 1.079 63 Y CB 1.328 39.767 38.460 -0.034 0.000 1.226 63 Y HN 0.720 nan 8.280 nan 0.000 0.460 64 G N 3.371 112.295 108.800 0.206 0.000 2.335 64 G HA2 0.620 4.580 3.960 0.001 0.000 0.314 64 G HA3 0.620 4.580 3.960 0.001 0.000 0.314 64 G C -1.277 173.719 174.900 0.160 0.000 1.129 64 G CA -0.828 44.346 45.100 0.123 0.000 0.912 64 G HN 0.708 nan 8.290 nan 0.000 0.443 65 I N 3.084 123.728 120.570 0.122 0.000 2.439 65 I HA 0.333 4.503 4.170 0.001 0.000 0.285 65 I C -0.394 175.711 176.117 -0.019 0.000 1.021 65 I CA -0.582 60.775 61.300 0.095 0.000 1.091 65 I CB 2.037 40.130 38.000 0.154 0.000 1.242 65 I HN 0.224 nan 8.210 nan 0.000 0.439 66 I N 4.799 125.286 120.570 -0.139 0.000 2.392 66 I HA 0.151 4.322 4.170 0.001 0.000 0.295 66 I C 0.131 175.996 176.117 -0.419 0.000 0.985 66 I CA -0.376 60.728 61.300 -0.328 0.000 1.221 66 I CB 1.429 39.118 38.000 -0.519 0.000 1.366 66 I HN 0.505 nan 8.210 nan 0.000 0.467 67 D N 5.724 125.974 120.400 -0.250 0.000 2.608 67 D HA 0.076 4.717 4.640 0.001 0.000 0.224 67 D C 0.130 176.325 176.300 -0.176 0.000 1.123 67 D CA -0.073 53.844 54.000 -0.138 0.000 1.030 67 D CB -0.316 40.449 40.800 -0.059 0.000 1.093 67 D HN 0.348 nan 8.370 nan 0.000 0.497 68 H N 0.860 119.877 119.070 -0.088 0.000 2.948 68 H HA 0.079 4.635 4.556 0.001 0.000 0.351 68 H C 0.488 175.489 175.328 -0.545 0.000 1.079 68 H CA 0.357 56.206 56.048 -0.330 0.000 1.407 68 H CB 0.702 30.197 29.762 -0.445 0.000 1.373 68 H HN 0.284 nan 8.280 nan 0.000 0.605 69 E N 2.227 122.175 120.200 -0.420 0.000 2.249 69 E HA 0.285 4.636 4.350 0.001 0.000 0.280 69 E C -0.926 175.307 176.600 -0.611 0.000 1.016 69 E CA -0.365 55.824 56.400 -0.352 0.000 0.830 69 E CB 1.040 30.647 29.700 -0.155 0.000 1.081 69 E HN 0.295 nan 8.360 nan 0.000 0.395 70 F N 0.598 120.576 119.950 0.046 0.000 2.563 70 F HA 0.240 4.767 4.527 0.000 0.000 0.316 70 F C 0.702 176.515 175.800 0.021 0.000 1.076 70 F CA -0.924 57.094 58.000 0.030 0.000 0.921 70 F CB 1.715 40.732 39.000 0.029 0.000 1.209 70 F HN 0.373 nan 8.300 nan 0.000 0.462 71 S N 0.565 116.386 115.700 0.202 0.000 2.641 71 S HA 0.220 4.690 4.470 0.001 0.000 0.261 71 S C 0.832 175.495 174.600 0.104 0.000 1.257 71 S CA -0.542 57.726 58.200 0.114 0.000 0.983 71 S CB 0.753 64.001 63.200 0.079 0.000 0.990 71 S HN 0.601 nan 8.310 nan 0.000 0.572 72 E N 0.530 120.770 120.200 0.066 0.000 2.268 72 E HA -0.057 4.294 4.350 0.001 0.000 0.195 72 E C 1.436 178.058 176.600 0.037 0.000 0.995 72 E CA 0.972 57.401 56.400 0.048 0.000 0.836 72 E CB -0.577 29.144 29.700 0.034 0.000 0.763 72 E HN 0.806 nan 8.360 nan 0.000 0.491 73 I N -2.030 118.563 120.570 0.039 0.000 3.884 73 I HA 0.251 4.422 4.170 0.001 0.000 0.330 73 I C 0.282 176.414 176.117 0.025 0.000 1.451 73 I CA 0.023 61.338 61.300 0.025 0.000 1.165 73 I CB 0.116 38.128 38.000 0.021 0.000 1.097 73 I HN -0.251 nan 8.210 nan 0.000 0.404 74 E N 1.244 121.466 120.200 0.037 0.000 2.989 74 E HA 0.055 4.406 4.350 0.001 0.000 0.207 74 E C 1.324 177.877 176.600 -0.078 0.000 0.989 74 E CA 0.225 56.635 56.400 0.016 0.000 1.186 74 E CB 0.663 30.443 29.700 0.134 0.000 1.141 74 E HN 0.568 nan 8.360 nan 0.000 0.454 75 T N -1.512 113.006 114.554 -0.059 0.000 2.867 75 T HA -0.138 4.212 4.350 0.001 0.000 0.268 75 T C 1.866 176.484 174.700 -0.138 0.000 1.057 75 T CA 0.723 62.770 62.100 -0.090 0.000 1.136 75 T CB 0.017 68.858 68.868 -0.044 0.000 0.874 75 T HN 0.091 nan 8.240 nan 0.000 0.466 76 R N 0.150 120.582 120.500 -0.114 0.000 2.075 76 R HA 0.156 4.496 4.340 0.001 0.000 0.232 76 R C 2.451 178.645 176.300 -0.177 0.000 1.126 76 R CA 1.170 57.201 56.100 -0.115 0.000 0.963 76 R CB -0.634 29.622 30.300 -0.074 0.000 0.858 76 R HN 0.279 nan 8.270 nan 0.000 0.435 77 L N 1.534 122.623 121.223 -0.223 0.000 2.046 77 L HA -0.182 4.158 4.340 0.001 0.000 0.208 77 L C 1.736 178.233 176.870 -0.621 0.000 1.077 77 L CA 1.808 56.460 54.840 -0.314 0.000 0.747 77 L CB -0.784 41.134 42.059 -0.235 0.000 0.896 77 L HN 0.210 nan 8.230 nan 0.000 0.432 78 N N -1.327 116.854 118.700 -0.865 0.000 2.104 78 N HA -0.241 4.500 4.740 0.001 0.000 0.190 78 N C 1.910 177.187 175.510 -0.388 0.000 1.024 78 N CA 1.628 54.099 53.050 -0.966 0.000 0.853 78 N CB -0.114 38.038 38.487 -0.557 0.000 1.008 78 N HN 0.383 nan 8.380 nan 0.000 0.424 79 M N 0.222 119.674 119.600 -0.246 0.000 2.175 79 M HA -0.106 4.375 4.480 0.001 0.000 0.264 79 M C 1.991 178.227 176.300 -0.105 0.000 1.063 79 M CA 1.132 56.354 55.300 -0.130 0.000 1.119 79 M CB -0.155 32.388 32.600 -0.095 0.000 1.377 79 M HN 0.247 nan 8.290 nan 0.000 0.415 80 I N 0.223 120.717 120.570 -0.127 0.000 2.252 80 I HA -0.303 3.867 4.170 0.001 0.000 0.245 80 I C 2.170 178.257 176.117 -0.050 0.000 1.102 80 I CA 1.232 62.484 61.300 -0.080 0.000 1.385 80 I CB -0.538 37.414 38.000 -0.079 0.000 1.064 80 I HN 0.365 nan 8.210 nan 0.000 0.414 81 N N 1.252 119.911 118.700 -0.069 0.000 2.120 81 N HA -0.188 4.553 4.740 0.001 0.000 0.188 81 N C 1.588 177.131 175.510 0.055 0.000 1.024 81 N CA 1.481 54.556 53.050 0.040 0.000 0.852 81 N CB -0.103 38.471 38.487 0.146 0.000 1.003 81 N HN 0.175 nan 8.380 nan 0.000 0.424 82 N N 0.498 119.208 118.700 0.016 0.000 2.188 82 N HA -0.150 4.590 4.740 0.001 0.000 0.184 82 N C 1.450 176.970 175.510 0.017 0.000 1.018 82 N CA 0.717 53.785 53.050 0.031 0.000 0.858 82 N CB -0.269 38.225 38.487 0.012 0.000 0.989 82 N HN 0.477 nan 8.380 nan 0.000 0.426 83 K N 1.107 121.505 120.400 -0.004 0.000 2.026 83 K HA -0.041 4.279 4.320 0.001 0.000 0.208 83 K C 1.973 178.570 176.600 -0.005 0.000 1.048 83 K CA 0.908 57.189 56.287 -0.010 0.000 0.929 83 K CB -0.127 32.359 32.500 -0.023 0.000 0.713 83 K HN 0.048 nan 8.250 nan 0.000 0.439 84 I N 1.664 122.237 120.570 0.005 0.000 2.099 84 I HA -0.317 3.854 4.170 0.001 0.000 0.239 84 I C 1.916 178.038 176.117 0.009 0.000 1.066 84 I CA 1.557 62.862 61.300 0.008 0.000 1.324 84 I CB -0.476 37.544 38.000 0.034 0.000 1.037 84 I HN 0.245 nan 8.210 nan 0.000 0.401 85 D N 0.917 121.340 120.400 0.038 0.000 2.123 85 D HA -0.187 4.453 4.640 0.001 0.000 0.196 85 D C 1.815 178.132 176.300 0.027 0.000 0.992 85 D CA 1.358 55.386 54.000 0.046 0.000 0.833 85 D CB -0.489 40.362 40.800 0.085 0.000 0.954 85 D HN 0.323 nan 8.370 nan 0.000 0.455 86 D N 0.247 120.661 120.400 0.024 0.000 2.144 86 D HA -0.117 4.523 4.640 0.001 0.000 0.199 86 D C 2.124 178.423 176.300 -0.002 0.000 0.984 86 D CA 0.792 54.804 54.000 0.020 0.000 0.834 86 D CB -0.079 40.730 40.800 0.014 0.000 0.955 86 D HN 0.170 nan 8.370 nan 0.000 0.465 87 Q N 0.130 119.915 119.800 -0.025 0.000 2.137 87 Q HA 0.046 4.386 4.340 0.001 0.000 0.198 87 Q C 2.584 178.533 176.000 -0.085 0.000 0.960 87 Q CA 0.229 56.000 55.803 -0.053 0.000 0.847 87 Q CB -0.086 28.614 28.738 -0.063 0.000 0.915 87 Q HN 0.418 nan 8.270 nan 0.000 0.448 88 I N 0.738 121.249 120.570 -0.098 0.000 2.163 88 I HA -0.331 3.840 4.170 0.001 0.000 0.243 88 I C 2.688 178.716 176.117 -0.150 0.000 1.085 88 I CA 1.399 62.596 61.300 -0.172 0.000 1.347 88 I CB -0.278 37.575 38.000 -0.245 0.000 1.044 88 I HN 0.294 nan 8.210 nan 0.000 0.408 89 Q N 0.786 120.539 119.800 -0.078 0.000 2.050 89 Q HA -0.254 4.087 4.340 0.001 0.000 0.202 89 Q C 1.760 177.836 176.000 0.126 0.000 0.980 89 Q CA 1.999 57.856 55.803 0.091 0.000 0.840 89 Q CB 0.049 28.872 28.738 0.141 0.000 0.898 89 Q HN 0.425 nan 8.270 nan 0.000 0.424 90 D N 0.300 120.735 120.400 0.059 0.000 2.117 90 D HA -0.130 4.510 4.640 0.001 0.000 0.197 90 D C 1.898 178.235 176.300 0.062 0.000 0.987 90 D CA 1.053 55.090 54.000 0.060 0.000 0.829 90 D CB -0.155 40.653 40.800 0.013 0.000 0.961 90 D HN 0.345 nan 8.370 nan 0.000 0.460 91 I N -0.678 119.874 120.570 -0.030 0.000 2.202 91 I HA -0.219 3.951 4.170 0.001 0.000 0.242 91 I C 2.186 178.284 176.117 -0.030 0.000 1.091 91 I CA 0.954 62.192 61.300 -0.104 0.000 1.368 91 I CB -0.226 37.594 38.000 -0.300 0.000 1.058 91 I HN 0.086 nan 8.210 nan 0.000 0.410 92 W N 0.718 122.050 121.300 0.053 0.000 2.388 92 W HA -0.169 4.491 4.660 0.000 0.000 0.294 92 W C 2.738 179.330 176.519 0.122 0.000 1.212 92 W CA 1.061 58.465 57.345 0.098 0.000 1.271 92 W CB -0.495 29.048 29.460 0.137 0.000 1.126 92 W HN -0.013 nan 8.180 nan 0.000 0.535 93 T N -0.613 114.153 114.554 0.353 0.000 2.746 93 T HA -0.299 4.051 4.350 0.001 0.000 0.267 93 T C 1.306 176.122 174.700 0.194 0.000 1.039 93 T CA 1.588 63.834 62.100 0.243 0.000 1.142 93 T CB -0.684 68.299 68.868 0.192 0.000 0.866 93 T HN 0.235 nan 8.240 nan 0.000 0.444 94 Y N 2.719 123.068 120.300 0.081 0.000 2.145 94 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 94 Y C 2.173 178.104 175.900 0.052 0.000 1.145 94 Y CA 1.284 59.409 58.100 0.041 0.000 1.148 94 Y CB -0.461 37.997 38.460 -0.003 0.000 0.981 94 Y HN 0.091 nan 8.280 nan 0.000 0.507 95 N N 0.678 119.432 118.700 0.090 0.000 2.104 95 N HA -0.187 4.554 4.740 0.001 0.000 0.190 95 N C 1.985 177.506 175.510 0.019 0.000 1.024 95 N CA 1.633 54.698 53.050 0.026 0.000 0.853 95 N CB -0.845 37.738 38.487 0.160 0.000 1.008 95 N HN 0.553 nan 8.380 nan 0.000 0.424 96 A N 1.314 124.202 122.820 0.114 0.000 1.873 96 A HA -0.115 4.206 4.320 0.001 0.000 0.215 96 A C 2.114 179.697 177.584 -0.001 0.000 1.186 96 A CA 1.305 53.392 52.037 0.084 0.000 0.616 96 A CB -0.516 18.557 19.000 0.123 0.000 0.823 96 A HN 0.302 nan 8.150 nan 0.000 0.442 97 E N -0.346 119.835 120.200 -0.032 0.000 2.051 97 E HA -0.152 4.199 4.350 0.001 0.000 0.192 97 E C 1.942 178.468 176.600 -0.124 0.000 0.991 97 E CA 0.983 57.346 56.400 -0.061 0.000 0.799 97 E CB -0.212 29.459 29.700 -0.048 0.000 0.748 97 E HN 0.398 nan 8.360 nan 0.000 0.449 98 L N 0.633 121.700 121.223 -0.260 0.000 2.056 98 L HA -0.149 4.191 4.340 0.001 0.000 0.207 98 L C 2.549 179.331 176.870 -0.145 0.000 1.078 98 L CA 0.990 55.664 54.840 -0.276 0.000 0.749 98 L CB -0.851 40.880 42.059 -0.546 0.000 0.901 98 L HN 0.239 nan 8.230 nan 0.000 0.433 99 L N -0.461 120.698 121.223 -0.107 0.000 2.012 99 L HA -0.178 4.162 4.340 0.001 0.000 0.210 99 L C 2.453 179.306 176.870 -0.029 0.000 1.073 99 L CA 1.613 56.428 54.840 -0.043 0.000 0.748 99 L CB -0.539 41.518 42.059 -0.002 0.000 0.891 99 L HN -0.055 nan 8.230 nan 0.000 0.431 100 V N -0.407 119.490 119.914 -0.028 0.000 2.307 100 V HA -0.292 3.828 4.120 0.001 0.000 0.245 100 V C 2.560 178.641 176.094 -0.021 0.000 1.045 100 V CA 1.984 64.275 62.300 -0.016 0.000 1.024 100 V CB -0.537 31.280 31.823 -0.010 0.000 0.651 100 V HN 0.441 nan 8.190 nan 0.000 0.449 101 L N -0.983 120.219 121.223 -0.034 0.000 2.046 101 L HA -0.198 4.142 4.340 0.001 0.000 0.208 101 L C 2.410 179.265 176.870 -0.025 0.000 1.077 101 L CA 1.224 56.046 54.840 -0.030 0.000 0.747 101 L CB -0.553 41.482 42.059 -0.040 0.000 0.896 101 L HN 0.298 nan 8.230 nan 0.000 0.432 102 L N -0.719 120.486 121.223 -0.031 0.000 2.072 102 L HA -0.123 4.217 4.340 0.001 0.000 0.205 102 L C 2.615 179.478 176.870 -0.012 0.000 1.079 102 L CA 1.528 56.355 54.840 -0.021 0.000 0.752 102 L CB -0.842 41.202 42.059 -0.026 0.000 0.906 102 L HN 0.160 nan 8.230 nan 0.000 0.436 103 E N -0.384 119.808 120.200 -0.012 0.000 2.150 103 E HA -0.138 4.212 4.350 0.001 0.000 0.193 103 E C 1.920 178.515 176.600 -0.009 0.000 0.985 103 E CA 0.502 56.897 56.400 -0.008 0.000 0.814 103 E CB -0.274 29.423 29.700 -0.005 0.000 0.752 103 E HN 0.443 nan 8.360 nan 0.000 0.466 104 N N 1.013 119.708 118.700 -0.008 0.000 2.120 104 N HA -0.175 4.565 4.740 0.001 0.000 0.188 104 N C 1.809 177.317 175.510 -0.003 0.000 1.024 104 N CA 1.031 54.078 53.050 -0.005 0.000 0.852 104 N CB -0.324 38.160 38.487 -0.006 0.000 1.003 104 N HN 0.122 nan 8.380 nan 0.000 0.424 105 Q N 1.416 121.214 119.800 -0.003 0.000 2.050 105 Q HA -0.027 4.314 4.340 0.001 0.000 0.202 105 Q C 1.587 177.594 176.000 0.011 0.000 0.980 105 Q CA 1.658 57.463 55.803 0.004 0.000 0.840 105 Q CB -0.058 28.681 28.738 0.002 0.000 0.898 105 Q HN 0.286 nan 8.270 nan 0.000 0.424 106 K N -1.008 119.395 120.400 0.004 0.000 2.057 106 K HA -0.091 4.229 4.320 0.001 0.000 0.207 106 K C 2.173 178.756 176.600 -0.028 0.000 1.049 106 K CA 1.650 57.939 56.287 0.004 0.000 0.931 106 K CB -0.235 32.263 32.500 -0.003 0.000 0.714 106 K HN 0.216 nan 8.250 nan 0.000 0.440 107 T N 1.984 116.512 114.554 -0.042 0.000 2.708 107 T HA -0.097 4.253 4.350 0.001 0.000 0.266 107 T C 1.851 176.510 174.700 -0.067 0.000 1.037 107 T CA 1.093 63.137 62.100 -0.094 0.000 1.146 107 T CB -0.194 68.644 68.868 -0.050 0.000 0.865 107 T HN 0.104 nan 8.240 nan 0.000 0.435 108 L N 0.844 122.077 121.223 0.017 0.000 2.046 108 L HA -0.112 4.229 4.340 0.001 0.000 0.208 108 L C 2.428 179.331 176.870 0.054 0.000 1.077 108 L CA 1.167 56.044 54.840 0.062 0.000 0.747 108 L CB -0.568 41.507 42.059 0.027 0.000 0.896 108 L HN 0.169 nan 8.230 nan 0.000 0.432 109 D N -0.340 120.091 120.400 0.051 0.000 2.224 109 D HA -0.186 4.454 4.640 0.001 0.000 0.205 109 D C 2.021 178.331 176.300 0.017 0.000 0.965 109 D CA 0.931 55.010 54.000 0.133 0.000 0.852 109 D CB 0.110 41.037 40.800 0.212 0.000 0.947 109 D HN 0.391 nan 8.370 nan 0.000 0.494 110 E N -0.107 120.026 120.200 -0.111 0.000 2.106 110 E HA -0.187 4.163 4.350 0.001 0.000 0.192 110 E C 1.855 178.271 176.600 -0.306 0.000 0.984 110 E CA 0.886 57.127 56.400 -0.264 0.000 0.806 110 E CB 0.116 29.654 29.700 -0.271 0.000 0.750 110 E HN 0.304 nan 8.360 nan 0.000 0.458 111 H N 0.178 119.157 119.070 -0.151 0.000 2.353 111 H HA -0.113 4.443 4.556 0.001 0.000 0.300 111 H C 1.796 177.006 175.328 -0.198 0.000 1.090 111 H CA 1.617 57.591 56.048 -0.123 0.000 1.327 111 H CB -0.207 29.473 29.762 -0.137 0.000 1.383 111 H HN 0.315 nan 8.280 nan 0.000 0.508 112 D N 0.630 121.013 120.400 -0.029 0.000 2.104 112 D HA -0.102 4.539 4.640 0.001 0.000 0.194 112 D C 2.284 178.473 176.300 -0.185 0.000 0.994 112 D CA 1.354 55.329 54.000 -0.042 0.000 0.830 112 D CB -0.156 40.712 40.800 0.112 0.000 0.959 112 D HN 0.296 nan 8.370 nan 0.000 0.452 113 A N 0.426 122.951 122.820 -0.492 0.000 1.902 113 A HA -0.200 4.120 4.320 0.001 0.000 0.217 113 A C 2.084 179.380 177.584 -0.481 0.000 1.181 113 A CA 1.581 53.092 52.037 -0.876 0.000 0.623 113 A CB -0.609 17.490 19.000 -1.501 0.000 0.818 113 A HN 0.234 nan 8.150 nan 0.000 0.443 114 N N 0.160 118.588 118.700 -0.453 0.000 2.166 114 N HA -0.114 4.626 4.740 0.001 0.000 0.186 114 N C 1.673 176.854 175.510 -0.549 0.000 1.019 114 N CA 1.580 54.332 53.050 -0.497 0.000 0.856 114 N CB -0.541 37.558 38.487 -0.646 0.000 0.993 114 N HN 0.285 nan 8.380 nan 0.000 0.426 115 V N 1.513 121.105 119.914 -0.537 0.000 2.358 115 V HA -0.174 3.947 4.120 0.001 0.000 0.246 115 V C 2.162 178.166 176.094 -0.150 0.000 1.047 115 V CA 1.449 63.526 62.300 -0.371 0.000 1.035 115 V CB -0.668 30.980 31.823 -0.291 0.000 0.658 115 V HN 0.308 nan 8.190 nan 0.000 0.452 116 N N 0.997 119.638 118.700 -0.097 0.000 2.120 116 N HA -0.175 4.565 4.740 0.001 0.000 0.188 116 N C 1.605 177.175 175.510 0.100 0.000 1.024 116 N CA 1.731 54.822 53.050 0.069 0.000 0.852 116 N CB -0.261 38.290 38.487 0.107 0.000 1.003 116 N HN 0.418 nan 8.380 nan 0.000 0.424 117 N N 0.176 118.862 118.700 -0.023 0.000 2.188 117 N HA -0.120 4.621 4.740 0.001 0.000 0.184 117 N C 1.576 177.101 175.510 0.025 0.000 1.018 117 N CA 0.546 53.593 53.050 -0.004 0.000 0.858 117 N CB -0.474 37.968 38.487 -0.074 0.000 0.989 117 N HN 0.288 nan 8.380 nan 0.000 0.426 118 L N 0.118 121.331 121.223 -0.016 0.000 2.056 118 L HA -0.106 4.234 4.340 0.001 0.000 0.207 118 L C 2.178 179.106 176.870 0.096 0.000 1.078 118 L CA 1.453 56.293 54.840 0.001 0.000 0.749 118 L CB -0.956 41.039 42.059 -0.106 0.000 0.901 118 L HN 0.124 nan 8.230 nan 0.000 0.433 119 Y N 0.482 120.807 120.300 0.042 0.000 2.128 119 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 119 Y C 2.394 178.438 175.900 0.240 0.000 1.154 119 Y CA 2.199 60.421 58.100 0.204 0.000 1.149 119 Y CB -0.307 38.301 38.460 0.247 0.000 0.976 119 Y HN 0.345 nan 8.280 nan 0.000 0.505 120 N N 0.586 119.451 118.700 0.275 0.000 2.244 120 N HA -0.175 4.565 4.740 0.001 0.000 0.183 120 N C 1.811 177.334 175.510 0.022 0.000 1.016 120 N CA 1.336 54.473 53.050 0.146 0.000 0.866 120 N CB -0.369 38.219 38.487 0.170 0.000 0.980 120 N HN 0.463 nan 8.380 nan 0.000 0.430 121 K N 1.005 121.420 120.400 0.025 0.000 2.025 121 K HA -0.043 4.278 4.320 0.001 0.000 0.207 121 K C 1.756 178.315 176.600 -0.069 0.000 1.049 121 K CA 0.888 57.176 56.287 0.001 0.000 0.933 121 K CB 0.082 32.605 32.500 0.038 0.000 0.714 121 K HN -0.120 nan 8.250 nan 0.000 0.438 122 V N 1.957 121.799 119.914 -0.119 0.000 2.358 122 V HA -0.228 3.893 4.120 0.001 0.000 0.246 122 V C 2.470 178.193 176.094 -0.617 0.000 1.047 122 V CA 1.989 64.101 62.300 -0.313 0.000 1.035 122 V CB -0.509 31.144 31.823 -0.284 0.000 0.658 122 V HN 0.434 nan 8.190 nan 0.000 0.452 123 K N 0.224 120.242 120.400 -0.636 0.000 2.032 123 K HA -0.248 4.073 4.320 0.001 0.000 0.209 123 K C 2.402 178.851 176.600 -0.251 0.000 1.048 123 K CA 1.829 57.808 56.287 -0.514 0.000 0.927 123 K CB -0.195 32.245 32.500 -0.100 0.000 0.712 123 K HN 0.275 nan 8.250 nan 0.000 0.441 124 R N -0.256 120.159 120.500 -0.142 0.000 2.096 124 R HA -0.086 4.254 4.340 0.001 0.000 0.235 124 R C 2.300 178.568 176.300 -0.054 0.000 1.127 124 R CA 1.242 57.305 56.100 -0.061 0.000 0.968 124 R CB -0.231 30.056 30.300 -0.022 0.000 0.861 124 R HN 0.330 nan 8.270 nan 0.000 0.440 125 A N 0.683 123.450 122.820 -0.088 0.000 1.930 125 A HA -0.106 4.215 4.320 0.001 0.000 0.217 125 A C 2.082 179.687 177.584 0.035 0.000 1.175 125 A CA 1.012 53.042 52.037 -0.011 0.000 0.627 125 A CB -0.374 18.608 19.000 -0.030 0.000 0.815 125 A HN 0.233 nan 8.150 nan 0.000 0.443 126 L N -1.390 119.719 121.223 -0.190 0.000 2.156 126 L HA 0.100 4.440 4.340 0.001 0.000 0.208 126 L C 2.025 178.909 176.870 0.023 0.000 1.095 126 L CA 0.556 55.278 54.840 -0.197 0.000 0.770 126 L CB -1.098 40.678 42.059 -0.471 0.000 0.914 126 L HN 0.650 nan 8.230 nan 0.000 0.439 127 G N 0.678 109.473 108.800 -0.009 0.000 2.611 127 G HA2 -0.428 3.532 3.960 0.001 0.000 0.301 127 G HA3 -0.428 3.532 3.960 0.001 0.000 0.301 127 G C 0.757 175.701 174.900 0.073 0.000 1.233 127 G CA 0.626 45.754 45.100 0.048 0.000 0.993 127 G HN 0.446 nan 8.290 nan 0.000 0.553 128 S N 0.731 116.503 115.700 0.120 0.000 2.701 128 S HA 0.129 4.599 4.470 0.001 0.000 0.220 128 S C 1.358 176.121 174.600 0.273 0.000 0.954 128 S CA 0.953 59.261 58.200 0.179 0.000 0.936 128 S CB 0.024 63.321 63.200 0.162 0.000 0.777 128 S HN 0.570 nan 8.310 nan 0.000 0.518 129 N N 1.831 120.656 118.700 0.208 0.000 2.398 129 N HA 0.314 5.054 4.740 0.001 0.000 0.188 129 N C 0.305 175.770 175.510 -0.074 0.000 1.122 129 N CA 0.547 53.753 53.050 0.260 0.000 0.866 129 N CB 0.531 39.245 38.487 0.379 0.000 0.970 129 N HN 0.631 nan 8.380 nan 0.000 0.462 130 A N 0.585 123.244 122.820 -0.268 0.000 2.609 130 A HA 0.713 5.033 4.320 0.001 0.000 0.291 130 A C -0.940 176.398 177.584 -0.410 0.000 1.096 130 A CA -0.770 50.945 52.037 -0.537 0.000 0.684 130 A CB 1.396 20.258 19.000 -0.229 0.000 1.282 130 A HN 0.147 nan 8.150 nan 0.000 0.412 131 M N 0.091 119.461 119.600 -0.384 0.000 2.465 131 M HA 0.724 5.204 4.480 0.001 0.000 0.316 131 M C -0.971 175.329 176.300 -0.000 0.000 1.121 131 M CA -0.192 55.056 55.300 -0.087 0.000 0.934 131 M CB 1.738 34.340 32.600 0.003 0.000 1.692 131 M HN 0.586 nan 8.290 nan 0.000 0.444 132 E N 2.379 122.596 120.200 0.029 0.000 2.316 132 E HA 0.032 4.383 4.350 0.001 0.000 0.275 132 E C -0.156 176.425 176.600 -0.033 0.000 1.029 132 E CA -0.240 56.123 56.400 -0.061 0.000 0.871 132 E CB 0.974 30.664 29.700 -0.017 0.000 1.022 132 E HN 0.763 nan 8.360 nan 0.000 0.418 133 D N 2.720 123.091 120.400 -0.049 0.000 2.340 133 D HA 0.002 4.643 4.640 0.001 0.000 0.220 133 D C 1.133 177.441 176.300 0.013 0.000 1.039 133 D CA 0.566 54.564 54.000 -0.003 0.000 0.866 133 D CB 0.264 41.068 40.800 0.006 0.000 0.913 133 D HN 0.725 nan 8.370 nan 0.000 0.523 134 G N 1.040 109.848 108.800 0.014 0.000 2.179 134 G HA2 -0.326 3.635 3.960 0.001 0.000 0.260 134 G HA3 -0.326 3.635 3.960 0.001 0.000 0.260 134 G C 0.849 175.840 174.900 0.152 0.000 0.977 134 G CA 0.480 45.600 45.100 0.033 0.000 0.641 134 G HN 0.486 nan 8.290 nan 0.000 0.533 135 K N -0.543 119.934 120.400 0.128 0.000 2.469 135 K HA 0.472 4.793 4.320 0.001 0.000 0.204 135 K C 1.532 178.120 176.600 -0.021 0.000 1.047 135 K CA 0.319 56.655 56.287 0.082 0.000 1.072 135 K CB 1.140 33.661 32.500 0.035 0.000 0.863 135 K HN 1.185 nan 8.250 nan 0.000 0.530 136 G N 0.914 109.757 108.800 0.072 0.000 2.184 136 G HA2 -0.205 3.756 3.960 0.001 0.000 0.206 136 G HA3 -0.205 3.756 3.960 0.001 0.000 0.206 136 G C 0.153 175.127 174.900 0.123 0.000 0.995 136 G CA -0.467 44.633 45.100 0.000 0.000 0.651 136 G HN 0.286 nan 8.290 nan 0.000 0.511 137 C N 0.168 119.473 119.300 0.008 0.000 2.399 137 C HA 0.853 5.314 4.460 0.001 0.000 0.348 137 C C -0.235 174.573 174.990 -0.303 0.000 1.183 137 C CA -0.709 58.291 59.018 -0.030 0.000 2.023 137 C CB 0.673 28.451 27.740 0.062 0.000 2.361 137 C HN 0.293 nan 8.230 nan 0.000 0.521 138 F N 1.264 121.259 119.950 0.074 0.000 2.460 138 F HA 0.305 4.832 4.527 0.001 0.000 0.341 138 F C 0.535 176.287 175.800 -0.080 0.000 1.130 138 F CA -0.330 57.650 58.000 -0.034 0.000 0.962 138 F CB 0.914 39.852 39.000 -0.103 0.000 1.171 138 F HN 0.476 nan 8.300 nan 0.000 0.436 139 E N 5.196 125.407 120.200 0.019 0.000 2.052 139 E HA 0.224 4.574 4.350 0.001 0.000 0.283 139 E C -0.249 176.231 176.600 -0.199 0.000 1.071 139 E CA -0.265 56.104 56.400 -0.051 0.000 0.851 139 E CB 1.181 30.862 29.700 -0.032 0.000 1.066 139 E HN 0.593 nan 8.360 nan 0.000 0.396 140 L N 2.719 123.835 121.223 -0.177 0.000 2.456 140 L HA 0.034 4.375 4.340 0.001 0.000 0.272 140 L C 1.132 177.888 176.870 -0.190 0.000 1.189 140 L CA 0.006 54.665 54.840 -0.302 0.000 0.846 140 L CB 0.247 42.082 42.059 -0.373 0.000 1.111 140 L HN 0.627 nan 8.230 nan 0.000 0.475 141 Y N 0.051 120.293 120.300 -0.098 0.000 2.490 141 Y HA -0.005 4.546 4.550 0.001 0.000 0.281 141 Y C 0.498 176.433 175.900 0.059 0.000 1.174 141 Y CA -0.747 57.358 58.100 0.008 0.000 1.295 141 Y CB 0.113 38.615 38.460 0.070 0.000 1.062 141 Y HN 0.687 nan 8.280 nan 0.000 0.522 142 H N -3.073 116.118 119.070 0.200 0.000 2.928 142 H HA 0.437 4.994 4.556 0.001 0.000 0.371 142 H C -0.951 174.442 175.328 0.107 0.000 1.186 142 H CA -1.671 54.461 56.048 0.141 0.000 1.134 142 H CB 0.693 30.536 29.762 0.135 0.000 1.824 142 H HN -0.369 nan 8.280 nan 0.000 0.554 143 K N 1.017 121.581 120.400 0.274 0.000 2.448 143 K HA 0.218 4.538 4.320 0.001 0.000 0.278 143 K C -0.763 176.019 176.600 0.303 0.000 1.009 143 K CA -0.102 56.301 56.287 0.194 0.000 0.995 143 K CB 0.710 33.294 32.500 0.140 0.000 0.917 143 K HN 0.709 nan 8.250 nan 0.000 0.481 144 c N 5.398 124.098 118.600 0.167 0.000 2.547 144 c HA 0.198 4.769 4.570 0.001 0.000 0.327 144 c C -0.463 173.688 174.090 0.102 0.000 1.076 144 c CA -0.980 55.455 56.329 0.177 0.000 1.390 144 c CB -0.707 41.873 42.510 0.116 0.000 1.918 144 c HN 0.898 nan 8.230 nan 0.000 0.438 145 D N 2.881 123.333 120.400 0.086 0.000 2.414 145 D HA 0.154 4.794 4.640 0.001 0.000 0.251 145 D C 0.884 177.189 176.300 0.009 0.000 1.252 145 D CA -0.128 53.902 54.000 0.050 0.000 0.999 145 D CB 0.590 41.414 40.800 0.039 0.000 1.093 145 D HN 0.402 nan 8.370 nan 0.000 0.515 146 D N -0.899 119.489 120.400 -0.020 0.000 2.172 146 D HA -0.172 4.468 4.640 0.001 0.000 0.196 146 D C 1.876 178.122 176.300 -0.090 0.000 0.999 146 D CA 1.324 55.267 54.000 -0.096 0.000 0.856 146 D CB -0.030 40.725 40.800 -0.074 0.000 0.934 146 D HN 0.345 nan 8.370 nan 0.000 0.453 147 Q N -0.254 119.521 119.800 -0.042 0.000 2.119 147 Q HA -0.079 4.261 4.340 0.001 0.000 0.201 147 Q C 2.452 178.441 176.000 -0.018 0.000 0.972 147 Q CA 0.507 56.289 55.803 -0.034 0.000 0.847 147 Q CB -0.955 27.772 28.738 -0.018 0.000 0.903 147 Q HN 0.426 nan 8.270 nan 0.000 0.433 148 c N 0.393 119.000 118.600 0.013 0.000 2.453 148 c HA -0.090 4.481 4.570 0.001 0.000 0.277 148 c C 2.573 176.687 174.090 0.040 0.000 1.262 148 c CA 0.489 56.861 56.329 0.073 0.000 1.718 148 c CB -0.737 41.857 42.510 0.140 0.000 2.031 148 c HN 0.407 nan 8.230 nan 0.000 0.480 149 M N 0.774 120.352 119.600 -0.037 0.000 2.149 149 M HA -0.120 4.360 4.480 0.001 0.000 0.261 149 M C 1.974 178.166 176.300 -0.179 0.000 1.064 149 M CA 1.916 57.140 55.300 -0.127 0.000 1.102 149 M CB -1.676 30.782 32.600 -0.237 0.000 1.369 149 M HN 0.545 nan 8.290 nan 0.000 0.408 150 E N 0.485 120.595 120.200 -0.151 0.000 2.153 150 E HA -0.130 4.220 4.350 0.001 0.000 0.194 150 E C 1.839 178.372 176.600 -0.110 0.000 0.988 150 E CA 2.094 58.405 56.400 -0.148 0.000 0.811 150 E CB -0.225 29.412 29.700 -0.105 0.000 0.746 150 E HN 0.600 nan 8.360 nan 0.000 0.466 151 T N -1.674 112.854 114.554 -0.044 0.000 2.915 151 T HA -0.070 4.280 4.350 0.001 0.000 0.269 151 T C 1.979 176.684 174.700 0.008 0.000 1.071 151 T CA 1.169 63.274 62.100 0.008 0.000 1.132 151 T CB -0.351 68.561 68.868 0.074 0.000 0.878 151 T HN 0.169 nan 8.240 nan 0.000 0.479 152 I N 0.780 121.313 120.570 -0.061 0.000 2.233 152 I HA -0.049 4.121 4.170 0.001 0.000 0.243 152 I C 3.155 179.112 176.117 -0.267 0.000 1.093 152 I CA 0.983 62.185 61.300 -0.163 0.000 1.380 152 I CB -0.284 37.553 38.000 -0.272 0.000 1.067 152 I HN 0.139 nan 8.210 nan 0.000 0.413 153 R N 1.449 121.678 120.500 -0.451 0.000 2.081 153 R HA -0.164 4.176 4.340 0.001 0.000 0.235 153 R C 1.645 177.804 176.300 -0.236 0.000 1.131 153 R CA 1.839 57.523 56.100 -0.694 0.000 0.960 153 R CB -0.635 29.241 30.300 -0.707 0.000 0.856 153 R HN 0.503 nan 8.270 nan 0.000 0.436 154 N N -0.237 118.385 118.700 -0.131 0.000 2.383 154 N HA 0.029 4.769 4.740 0.001 0.000 0.192 154 N C 0.595 176.104 175.510 -0.003 0.000 1.141 154 N CA 0.740 53.768 53.050 -0.036 0.000 0.851 154 N CB 0.479 38.948 38.487 -0.030 0.000 0.976 154 N HN 0.272 nan 8.380 nan 0.000 0.465 155 G N -0.241 108.557 108.800 -0.003 0.000 2.246 155 G HA2 -0.275 3.686 3.960 0.001 0.000 0.273 155 G HA3 -0.275 3.686 3.960 0.001 0.000 0.273 155 G C 0.429 175.349 174.900 0.034 0.000 1.055 155 G CA 0.766 45.882 45.100 0.026 0.000 0.851 155 G HN 0.766 nan 8.290 nan 0.000 0.500 156 T N -3.560 111.018 114.554 0.039 0.000 3.170 156 T HA 0.369 4.719 4.350 0.001 0.000 0.288 156 T C 0.608 175.338 174.700 0.051 0.000 0.992 156 T CA -0.055 62.064 62.100 0.031 0.000 0.909 156 T CB 0.256 69.127 68.868 0.006 0.000 1.133 156 T HN 0.926 nan 8.240 nan 0.000 0.530 157 Y N 3.217 123.490 120.300 -0.045 0.000 2.805 157 Y HA 0.287 4.837 4.550 0.001 0.000 0.331 157 Y C 0.494 176.374 175.900 -0.032 0.000 1.241 157 Y CA 0.460 58.536 58.100 -0.040 0.000 1.546 157 Y CB -0.316 38.117 38.460 -0.046 0.000 1.248 157 Y HN 0.463 nan 8.280 nan 0.000 0.559 158 N N 3.830 122.167 118.700 -0.605 0.000 2.500 158 N HA 0.638 5.379 4.740 0.001 0.000 0.236 158 N C 0.448 175.516 175.510 -0.736 0.000 1.022 158 N CA 0.041 52.790 53.050 -0.501 0.000 0.935 158 N CB 0.722 39.027 38.487 -0.304 0.000 1.147 158 N HN 1.246 nan 8.380 nan 0.000 0.512 159 R N -1.459 118.742 120.500 -0.498 0.000 2.621 159 R HA 0.335 4.676 4.340 0.001 0.000 0.040 159 R C 0.830 177.119 176.300 -0.018 0.000 0.497 159 R CA 0.940 56.873 56.100 -0.278 0.000 0.761 159 R CB -2.135 27.956 30.300 -0.347 0.000 0.794 159 R HN 1.517 nan 8.270 nan 0.000 0.604 160 R N 0.000 120.504 120.500 0.007 0.000 2.786 160 R HA 0.000 4.340 4.340 0.001 0.000 0.208 160 R CA 0.000 56.157 56.100 0.094 0.000 0.921 160 R CB 0.000 30.355 30.300 0.091 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535