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 2glv_1_C DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVAFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.877 176.870 0.012 0.000 1.165 8 L CA 0.000 54.870 54.840 0.050 0.000 0.813 8 L CB 0.000 42.106 42.059 0.078 0.000 0.961 9 Q N 0.945 120.723 119.800 -0.038 0.000 2.260 9 Q HA 0.628 4.965 4.340 -0.004 0.000 0.242 9 Q C 0.167 176.110 176.000 -0.095 0.000 0.932 9 Q CA -0.097 55.605 55.803 -0.167 0.000 0.891 9 Q CB 2.059 30.524 28.738 -0.456 0.000 1.222 9 Q HN 0.545 nan 8.270 nan 0.000 0.453 10 S N 1.374 117.010 115.700 -0.106 0.000 2.303 10 S HA -0.051 4.417 4.470 -0.004 0.000 0.207 10 S C 0.435 175.013 174.600 -0.037 0.000 1.025 10 S CA 0.395 58.584 58.200 -0.017 0.000 0.953 10 S CB 0.057 63.249 63.200 -0.012 0.000 0.932 10 S HN 0.701 nan 8.310 nan 0.000 0.472 11 Q N -0.218 119.490 119.800 -0.153 0.000 2.299 11 Q HA 0.372 4.709 4.340 -0.004 0.000 0.246 11 Q C -1.644 174.061 176.000 -0.492 0.000 0.935 11 Q CA 0.095 55.754 55.803 -0.240 0.000 0.887 11 Q CB 0.798 29.342 28.738 -0.322 0.000 1.223 11 Q HN 0.415 nan 8.270 nan 0.000 0.439 12 F N 1.825 121.548 119.950 -0.379 0.000 2.499 12 F HA 0.368 4.892 4.527 -0.004 0.000 0.333 12 F C -0.654 175.009 175.800 -0.229 0.000 1.138 12 F CA -0.586 57.270 58.000 -0.241 0.000 0.945 12 F CB 0.777 39.667 39.000 -0.183 0.000 1.181 12 F HN 0.417 nan 8.300 nan 0.000 0.435 13 F N 2.751 122.975 119.950 0.457 0.000 2.362 13 F HA 0.264 4.788 4.527 -0.004 0.000 0.311 13 F C 1.615 177.495 175.800 0.133 0.000 1.161 13 F CA -0.523 57.601 58.000 0.207 0.000 1.085 13 F CB 0.243 39.309 39.000 0.110 0.000 1.311 13 F HN 0.374 nan 8.300 nan 0.000 0.524 14 I N 1.204 121.899 120.570 0.210 0.000 2.185 14 I HA -0.308 3.860 4.170 -0.004 0.000 0.246 14 I C 2.390 178.563 176.117 0.093 0.000 1.088 14 I CA 1.867 63.227 61.300 0.101 0.000 1.347 14 I CB -0.750 37.290 38.000 0.066 0.000 1.041 14 I HN 0.733 nan 8.210 nan 0.000 0.415 15 E N -0.935 119.282 120.200 0.029 0.000 2.077 15 E HA -0.308 4.039 4.350 -0.004 0.000 0.193 15 E C 2.064 178.699 176.600 0.058 0.000 0.989 15 E CA 1.998 58.374 56.400 -0.039 0.000 0.800 15 E CB -0.921 28.668 29.700 -0.185 0.000 0.746 15 E HN 0.663 nan 8.360 nan 0.000 0.452 16 H N 0.938 120.200 119.070 0.319 0.000 2.353 16 H HA -0.018 4.535 4.556 -0.004 0.000 0.300 16 H C 2.243 177.876 175.328 0.508 0.000 1.090 16 H CA 1.684 58.066 56.048 0.557 0.000 1.327 16 H CB -0.105 30.040 29.762 0.638 0.000 1.383 16 H HN 0.125 nan 8.280 nan 0.000 0.508 17 I N 0.185 121.008 120.570 0.421 0.000 2.179 17 I HA -0.244 3.923 4.170 -0.004 0.000 0.242 17 I C 1.725 177.941 176.117 0.165 0.000 1.088 17 I CA 0.642 62.101 61.300 0.264 0.000 1.357 17 I CB -0.161 37.884 38.000 0.075 0.000 1.051 17 I HN 0.233 nan 8.210 nan 0.000 0.409 18 L N 0.494 121.789 121.223 0.120 0.000 2.127 18 L HA -0.235 4.103 4.340 -0.004 0.000 0.211 18 L C 2.428 179.311 176.870 0.022 0.000 1.089 18 L CA 1.829 56.705 54.840 0.060 0.000 0.757 18 L CB -1.258 40.830 42.059 0.048 0.000 0.899 18 L HN 0.408 nan 8.230 nan 0.000 0.434 19 Q N -1.645 118.194 119.800 0.065 0.000 2.472 19 Q HA -0.052 4.286 4.340 -0.004 0.000 0.208 19 Q C 1.432 177.298 176.000 -0.222 0.000 0.958 19 Q CA 0.481 56.266 55.803 -0.030 0.000 0.932 19 Q CB 0.519 29.311 28.738 0.090 0.000 1.007 19 Q HN 0.421 nan 8.270 nan 0.000 0.508 20 I N -0.621 119.820 120.570 -0.214 0.000 3.534 20 I HA 0.062 4.230 4.170 -0.004 0.000 0.251 20 I C 0.884 176.622 176.117 -0.633 0.000 1.136 20 I CA 0.288 61.302 61.300 -0.478 0.000 1.475 20 I CB -0.583 37.166 38.000 -0.419 0.000 1.526 20 I HN 0.061 nan 8.210 nan 0.000 0.454 21 L N 3.707 124.759 121.223 -0.285 0.000 2.426 21 L HA 0.099 4.437 4.340 -0.004 0.000 0.271 21 L C -1.260 175.569 176.870 -0.070 0.000 1.169 21 L CA -0.815 53.949 54.840 -0.126 0.000 0.836 21 L CB 0.167 42.315 42.059 0.148 0.000 1.112 21 L HN 0.064 nan 8.230 nan 0.000 0.465 22 P HA -0.006 nan 4.420 nan 0.000 0.251 22 P C -0.050 177.191 177.300 -0.098 0.000 1.223 22 P CA 0.227 63.267 63.100 -0.101 0.000 0.796 22 P CB 0.151 31.776 31.700 -0.125 0.000 1.068 23 H N 0.848 119.910 119.070 -0.013 0.000 2.848 23 H HA 0.293 4.847 4.556 -0.004 0.000 0.341 23 H C 0.995 176.325 175.328 0.004 0.000 1.060 23 H CA 0.662 56.709 56.048 -0.002 0.000 1.444 23 H CB 0.330 30.091 29.762 -0.001 0.000 1.446 23 H HN -0.090 nan 8.280 nan 0.000 0.583 24 R N 1.287 121.850 120.500 0.104 0.000 2.888 24 R HA 0.190 4.528 4.340 -0.004 0.000 0.264 24 R C -0.881 175.484 176.300 0.109 0.000 1.045 24 R CA -1.318 54.842 56.100 0.100 0.000 0.962 24 R CB 1.053 31.395 30.300 0.071 0.000 1.210 24 R HN 0.661 nan 8.270 nan 0.000 0.479 25 Y N 3.664 123.979 120.300 0.026 0.000 2.811 25 Y HA 0.007 4.555 4.550 -0.003 0.000 0.334 25 Y C -1.076 174.830 175.900 0.010 0.000 1.247 25 Y CA -0.195 57.916 58.100 0.019 0.000 1.526 25 Y CB 0.590 39.057 38.460 0.012 0.000 1.284 25 Y HN 0.317 nan 8.280 nan 0.000 0.586 26 P HA 0.140 nan 4.420 nan 0.000 0.241 26 P C -0.426 176.635 177.300 -0.400 0.000 1.783 26 P CA 0.152 62.621 63.100 -1.052 0.000 1.052 26 P CB 0.370 31.342 31.700 -1.212 0.000 1.594 27 M N -0.451 119.047 119.600 -0.169 0.000 2.347 27 M HA 0.206 4.683 4.480 -0.004 0.000 0.324 27 M C 0.072 176.396 176.300 0.041 0.000 1.028 27 M CA -0.611 54.664 55.300 -0.042 0.000 0.988 27 M CB 0.291 32.904 32.600 0.021 0.000 1.528 27 M HN 0.008 nan 8.290 nan 0.000 0.550 28 L N 2.139 123.386 121.223 0.040 0.000 2.282 28 L HA 0.345 4.683 4.340 -0.004 0.000 0.287 28 L C -0.258 176.616 176.870 0.007 0.000 1.075 28 L CA 0.410 55.275 54.840 0.041 0.000 0.839 28 L CB 0.015 42.122 42.059 0.080 0.000 1.219 28 L HN 0.209 nan 8.230 nan 0.000 0.434 29 L N 6.328 127.531 121.223 -0.033 0.000 3.073 29 L HA 0.404 4.742 4.340 -0.004 0.000 0.242 29 L C -0.838 176.029 176.870 -0.004 0.000 1.317 29 L CA -0.328 54.530 54.840 0.031 0.000 1.081 29 L CB 0.122 42.252 42.059 0.117 0.000 1.456 29 L HN 0.342 nan 8.230 nan 0.000 0.525 30 V N -1.659 118.219 119.914 -0.060 0.000 2.612 30 V HA 0.264 4.382 4.120 -0.004 0.000 0.301 30 V C -0.278 175.745 176.094 -0.119 0.000 1.059 30 V CA -0.528 61.717 62.300 -0.092 0.000 0.886 30 V CB 2.224 33.915 31.823 -0.220 0.000 1.007 30 V HN 0.118 nan 8.190 nan 0.000 0.426 31 D N 2.457 122.743 120.400 -0.189 0.000 2.324 31 D HA 0.176 4.814 4.640 -0.004 0.000 0.212 31 D C 0.790 176.860 176.300 -0.384 0.000 0.984 31 D CA 0.573 54.419 54.000 -0.257 0.000 0.885 31 D CB 1.072 41.712 40.800 -0.268 0.000 0.996 31 D HN 0.490 nan 8.370 nan 0.000 0.505 32 R N -0.112 120.029 120.500 -0.599 0.000 2.663 32 R HA 0.482 4.820 4.340 -0.004 0.000 0.267 32 R C -1.772 174.271 176.300 -0.428 0.000 1.038 32 R CA -0.516 55.240 56.100 -0.573 0.000 0.886 32 R CB 1.628 31.467 30.300 -0.768 0.000 1.249 32 R HN -0.199 nan 8.270 nan 0.000 0.463 33 I N 3.001 123.372 120.570 -0.333 0.000 2.382 33 I HA 0.200 4.367 4.170 -0.004 0.000 0.285 33 I C 1.030 177.079 176.117 -0.112 0.000 1.007 33 I CA -0.531 60.632 61.300 -0.227 0.000 1.142 33 I CB 2.104 39.893 38.000 -0.352 0.000 1.289 33 I HN 0.816 nan 8.210 nan 0.000 0.453 34 T N 0.606 115.140 114.554 -0.034 0.000 3.081 34 T HA 0.157 4.505 4.350 -0.004 0.000 0.250 34 T C 0.447 175.160 174.700 0.021 0.000 1.100 34 T CA 0.167 62.265 62.100 -0.003 0.000 1.038 34 T CB 0.262 69.153 68.868 0.038 0.000 0.962 34 T HN 0.627 nan 8.240 nan 0.000 0.516 35 E N -0.013 120.207 120.200 0.034 0.000 2.406 35 E HA 0.466 4.814 4.350 -0.004 0.000 0.297 35 E C -2.191 174.454 176.600 0.075 0.000 0.917 35 E CA -0.622 55.815 56.400 0.062 0.000 0.795 35 E CB 1.647 31.381 29.700 0.055 0.000 1.285 35 E HN 0.153 nan 8.360 nan 0.000 0.400 36 L N 4.188 125.480 121.223 0.115 0.000 2.406 36 L HA 0.450 4.788 4.340 -0.004 0.000 0.272 36 L C -1.332 175.598 176.870 0.101 0.000 0.980 36 L CA -0.404 54.504 54.840 0.113 0.000 0.831 36 L CB 1.883 44.033 42.059 0.152 0.000 1.253 36 L HN 0.674 nan 8.230 nan 0.000 0.406 37 Q N 3.591 123.436 119.800 0.075 0.000 2.394 37 Q HA 0.438 4.776 4.340 -0.004 0.000 0.261 37 Q C -0.088 175.944 176.000 0.053 0.000 1.023 37 Q CA -0.581 55.263 55.803 0.067 0.000 0.720 37 Q CB 2.228 31.005 28.738 0.066 0.000 1.241 37 Q HN 0.760 nan 8.270 nan 0.000 0.483 38 A N 2.910 125.756 122.820 0.044 0.000 2.598 38 A HA -0.093 4.225 4.320 -0.004 0.000 0.239 38 A C 0.431 178.047 177.584 0.054 0.000 1.032 38 A CA 0.930 52.981 52.037 0.023 0.000 0.760 38 A CB -0.327 18.688 19.000 0.024 0.000 0.946 38 A HN 1.106 nan 8.150 nan 0.000 0.512 39 N N 0.572 119.312 118.700 0.068 0.000 2.741 39 N HA -0.243 4.494 4.740 -0.004 0.000 0.251 39 N C 0.635 176.236 175.510 0.151 0.000 1.112 39 N CA 1.424 54.568 53.050 0.157 0.000 0.750 39 N CB -0.692 37.887 38.487 0.153 0.000 1.119 39 N HN 0.870 nan 8.380 nan 0.000 0.561 40 Q N -0.711 119.156 119.800 0.111 0.000 1.747 40 Q HA 0.166 4.503 4.340 -0.004 0.000 0.147 40 Q C -0.804 175.250 176.000 0.090 0.000 0.477 40 Q CA -0.151 55.713 55.803 0.102 0.000 0.771 40 Q CB 0.621 29.408 28.738 0.082 0.000 0.893 40 Q HN 0.292 nan 8.270 nan 0.000 0.252 41 K N 0.554 121.000 120.400 0.076 0.000 2.427 41 K HA 0.667 4.984 4.320 -0.004 0.000 0.252 41 K C -1.379 175.262 176.600 0.067 0.000 0.931 41 K CA -0.534 55.800 56.287 0.077 0.000 0.793 41 K CB 2.495 35.047 32.500 0.087 0.000 1.211 41 K HN 0.246 nan 8.250 nan 0.000 0.426 42 I N 2.885 123.491 120.570 0.059 0.000 2.530 42 I HA 0.468 4.636 4.170 -0.004 0.000 0.297 42 I C -1.495 174.637 176.117 0.024 0.000 1.011 42 I CA -1.276 60.048 61.300 0.040 0.000 1.107 42 I CB 1.954 39.970 38.000 0.027 0.000 1.285 42 I HN 0.549 nan 8.210 nan 0.000 0.436 43 V N 7.374 127.284 119.914 -0.007 0.000 2.482 43 V HA 0.807 4.925 4.120 -0.004 0.000 0.295 43 V C -0.144 175.911 176.094 -0.066 0.000 1.026 43 V CA -0.243 62.008 62.300 -0.082 0.000 0.856 43 V CB 1.065 32.848 31.823 -0.067 0.000 1.001 43 V HN 0.875 nan 8.190 nan 0.000 0.424 44 A N 4.809 127.607 122.820 -0.036 0.000 2.524 44 A HA 1.082 5.400 4.320 -0.004 0.000 0.286 44 A C -1.515 176.187 177.584 0.197 0.000 1.203 44 A CA -0.627 51.427 52.037 0.027 0.000 0.736 44 A CB 2.263 21.215 19.000 -0.080 0.000 1.322 44 A HN 1.385 nan 8.150 nan 0.000 0.424 45 Y N -1.235 119.081 120.300 0.027 0.000 2.638 45 Y HA 0.797 5.344 4.550 -0.004 0.000 0.335 45 Y C -0.974 174.963 175.900 0.062 0.000 1.155 45 Y CA -1.018 57.073 58.100 -0.014 0.000 1.046 45 Y CB 1.482 39.867 38.460 -0.124 0.000 1.303 45 Y HN 0.739 nan 8.280 nan 0.000 0.460 46 K N 2.517 123.003 120.400 0.144 0.000 2.443 46 K HA 0.423 4.741 4.320 -0.004 0.000 0.252 46 K C -1.556 175.088 176.600 0.073 0.000 0.933 46 K CA -0.771 55.554 56.287 0.064 0.000 0.792 46 K CB 1.259 33.846 32.500 0.146 0.000 1.185 46 K HN 0.869 nan 8.250 nan 0.000 0.425 47 N N 3.577 122.335 118.700 0.097 0.000 2.530 47 N HA 0.211 4.949 4.740 -0.004 0.000 0.273 47 N C -0.519 174.991 175.510 -0.000 0.000 1.173 47 N CA -0.095 53.007 53.050 0.088 0.000 0.967 47 N CB 0.632 39.198 38.487 0.132 0.000 1.109 47 N HN 0.458 nan 8.380 nan 0.000 0.453 48 I N 1.338 121.894 120.570 -0.023 0.000 2.359 48 I HA 0.196 4.363 4.170 -0.004 0.000 0.284 48 I C 0.883 177.074 176.117 0.123 0.000 1.018 48 I CA -0.292 61.008 61.300 -0.000 0.000 1.173 48 I CB 0.457 38.406 38.000 -0.085 0.000 1.326 48 I HN 0.284 nan 8.210 nan 0.000 0.462 49 T N 3.979 118.662 114.554 0.214 0.000 2.949 49 T HA 0.383 4.731 4.350 -0.004 0.000 0.287 49 T C 0.597 175.485 174.700 0.314 0.000 1.034 49 T CA -0.357 61.870 62.100 0.212 0.000 1.018 49 T CB 1.258 70.234 68.868 0.180 0.000 1.135 49 T HN 0.374 nan 8.240 nan 0.000 0.532 50 F N 2.175 122.173 119.950 0.079 0.000 2.456 50 F HA 0.291 4.814 4.527 -0.005 0.000 0.298 50 F C 1.520 177.470 175.800 0.251 0.000 1.104 50 F CA 0.483 58.507 58.000 0.040 0.000 1.435 50 F CB -0.013 38.952 39.000 -0.059 0.000 1.078 50 F HN 0.520 nan 8.300 nan 0.000 0.546 51 N N 2.108 120.945 118.700 0.229 0.000 2.906 51 N HA -0.007 4.730 4.740 -0.004 0.000 0.282 51 N C -1.281 174.305 175.510 0.127 0.000 1.293 51 N CA 0.259 53.398 53.050 0.148 0.000 1.059 51 N CB -0.609 37.977 38.487 0.165 0.000 1.388 51 N HN 0.387 nan 8.380 nan 0.000 0.533 52 E N -0.787 119.487 120.200 0.123 0.000 2.218 52 E HA 0.046 4.394 4.350 -0.004 0.000 0.263 52 E C -0.171 176.400 176.600 -0.048 0.000 0.879 52 E CA -0.584 55.862 56.400 0.077 0.000 0.762 52 E CB 1.471 31.214 29.700 0.071 0.000 1.166 52 E HN 0.111 nan 8.360 nan 0.000 0.415 53 D N 2.038 122.427 120.400 -0.018 0.000 2.191 53 D HA -0.204 4.434 4.640 -0.004 0.000 0.195 53 D C 1.603 177.812 176.300 -0.152 0.000 1.003 53 D CA 1.133 55.102 54.000 -0.052 0.000 0.867 53 D CB 0.160 40.963 40.800 0.006 0.000 0.926 53 D HN 0.308 nan 8.370 nan 0.000 0.450 54 V N -0.568 119.179 119.914 -0.278 0.000 2.546 54 V HA -0.231 3.887 4.120 -0.004 0.000 0.254 54 V C 1.831 177.662 176.094 -0.439 0.000 1.076 54 V CA 1.534 63.583 62.300 -0.419 0.000 1.087 54 V CB -0.601 30.855 31.823 -0.611 0.000 0.674 54 V HN 0.272 nan 8.190 nan 0.000 0.470 55 F N -0.154 119.704 119.950 -0.153 0.000 2.661 55 F HA 0.013 4.537 4.527 -0.006 0.000 0.298 55 F C 2.176 177.895 175.800 -0.136 0.000 1.137 55 F CA 0.584 58.486 58.000 -0.164 0.000 1.454 55 F CB -0.228 38.585 39.000 -0.312 0.000 1.103 55 F HN 0.242 nan 8.300 nan 0.000 0.577 56 N N 0.195 118.894 118.700 -0.002 0.000 2.309 56 N HA -0.080 4.658 4.740 -0.004 0.000 0.182 56 N C 1.969 177.504 175.510 0.040 0.000 1.018 56 N CA 1.355 54.419 53.050 0.023 0.000 0.876 56 N CB -0.282 38.205 38.487 -0.000 0.000 0.972 56 N HN 0.330 nan 8.380 nan 0.000 0.434 57 G N -2.041 106.758 108.800 -0.000 0.000 3.228 57 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.245 57 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.245 57 G C 0.006 174.866 174.900 -0.067 0.000 1.051 57 G CA -0.068 45.029 45.100 -0.005 0.000 0.809 57 G HN 0.275 nan 8.290 nan 0.000 0.531 58 H N -0.143 118.785 119.070 -0.237 0.000 2.490 58 H HA 0.453 5.008 4.556 -0.002 0.000 0.230 58 H C -1.466 173.657 175.328 -0.343 0.000 1.417 58 H CA -0.461 55.189 56.048 -0.665 0.000 1.449 58 H CB -0.095 29.260 29.762 -0.678 0.000 1.649 58 H HN 0.033 nan 8.280 nan 0.000 0.519 59 F N 1.934 121.931 119.950 0.078 0.000 2.631 59 F HA 0.445 4.975 4.527 0.005 0.000 0.328 59 F C -1.990 173.858 175.800 0.080 0.000 1.067 59 F CA -2.557 55.441 58.000 -0.004 0.000 0.969 59 F CB 1.137 40.073 39.000 -0.108 0.000 1.332 59 F HN 0.200 nan 8.300 nan 0.000 0.490 60 P HA 0.036 nan 4.420 nan 0.000 0.267 60 P C -0.444 176.960 177.300 0.173 0.000 1.209 60 P CA 0.434 63.650 63.100 0.192 0.000 0.763 60 P CB 0.526 32.310 31.700 0.140 0.000 0.816 61 N N 0.189 118.995 118.700 0.177 0.000 2.948 61 N HA -0.183 4.555 4.740 -0.004 0.000 0.239 61 N C -0.069 175.511 175.510 0.117 0.000 0.954 61 N CA 1.167 54.291 53.050 0.124 0.000 0.941 61 N CB -1.263 37.270 38.487 0.076 0.000 1.101 61 N HN 0.494 nan 8.380 nan 0.000 0.579 62 K N 0.120 120.626 120.400 0.176 0.000 3.098 62 K HA 0.219 4.537 4.320 -0.004 0.000 0.204 62 K C -2.851 173.900 176.600 0.252 0.000 1.210 62 K CA -0.979 55.412 56.287 0.173 0.000 0.899 62 K CB 0.956 33.542 32.500 0.144 0.000 1.176 62 K HN -0.113 nan 8.250 nan 0.000 0.585 63 P HA 0.146 nan 4.420 nan 0.000 0.265 63 P C -0.556 176.871 177.300 0.212 0.000 1.222 63 P CA 0.150 63.344 63.100 0.157 0.000 0.767 63 P CB 0.446 31.995 31.700 -0.252 0.000 0.801 64 I N 4.525 125.394 120.570 0.498 0.000 2.468 64 I HA 0.234 4.402 4.170 -0.004 0.000 0.285 64 I C 0.232 176.723 176.117 0.622 0.000 1.039 64 I CA -1.163 60.434 61.300 0.496 0.000 1.074 64 I CB 1.563 39.820 38.000 0.428 0.000 1.228 64 I HN 0.161 nan 8.210 nan 0.000 0.436 65 F N 8.890 129.097 119.950 0.429 0.000 2.571 65 F HA 0.215 4.739 4.527 -0.004 0.000 0.384 65 F C -1.820 173.920 175.800 -0.101 0.000 1.058 65 F CA -1.543 56.549 58.000 0.153 0.000 1.200 65 F CB 0.306 39.415 39.000 0.183 0.000 1.077 65 F HN 0.256 nan 8.300 nan 0.000 0.558 66 P HA -0.035 nan 4.420 nan 0.000 0.261 66 P C 0.680 177.675 177.300 -0.507 0.000 1.165 66 P CA 0.760 63.319 63.100 -0.901 0.000 0.759 66 P CB 0.608 31.685 31.700 -1.039 0.000 0.772 67 G N 2.903 111.405 108.800 -0.496 0.000 2.446 67 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.217 67 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.217 67 G C 1.369 176.156 174.900 -0.188 0.000 1.168 67 G CA 1.134 45.817 45.100 -0.694 0.000 0.771 67 G HN 0.496 nan 8.290 nan 0.000 0.551 68 V N -0.668 119.143 119.914 -0.172 0.000 2.594 68 V HA -0.033 4.084 4.120 -0.004 0.000 0.253 68 V C 2.630 178.726 176.094 0.004 0.000 1.069 68 V CA 1.484 63.778 62.300 -0.009 0.000 1.082 68 V CB -0.560 31.214 31.823 -0.082 0.000 0.680 68 V HN 0.341 nan 8.190 nan 0.000 0.469 69 L N -0.676 120.466 121.223 -0.134 0.000 2.313 69 L HA 0.063 4.401 4.340 -0.004 0.000 0.214 69 L C 2.530 179.538 176.870 0.231 0.000 1.119 69 L CA 1.152 55.932 54.840 -0.098 0.000 0.809 69 L CB -0.379 41.348 42.059 -0.552 0.000 0.933 69 L HN 0.300 nan 8.230 nan 0.000 0.449 70 I N -0.964 119.799 120.570 0.321 0.000 2.286 70 I HA -0.203 3.965 4.170 -0.004 0.000 0.245 70 I C 2.455 178.826 176.117 0.424 0.000 1.104 70 I CA 0.750 62.350 61.300 0.500 0.000 1.397 70 I CB -0.200 38.103 38.000 0.504 0.000 1.072 70 I HN -0.008 nan 8.210 nan 0.000 0.417 71 V N 1.021 121.148 119.914 0.355 0.000 2.233 71 V HA -0.314 3.804 4.120 -0.004 0.000 0.247 71 V C 2.569 178.829 176.094 0.276 0.000 1.050 71 V CA 2.339 64.820 62.300 0.302 0.000 1.010 71 V CB -0.715 31.269 31.823 0.268 0.000 0.637 71 V HN 0.429 nan 8.190 nan 0.000 0.444 72 E N 0.978 121.330 120.200 0.253 0.000 2.097 72 E HA -0.194 4.154 4.350 -0.004 0.000 0.196 72 E C 2.137 178.740 176.600 0.004 0.000 1.000 72 E CA 1.904 58.423 56.400 0.198 0.000 0.804 72 E CB -0.903 28.881 29.700 0.140 0.000 0.740 72 E HN 0.509 nan 8.360 nan 0.000 0.454 73 G N 0.046 108.856 108.800 0.016 0.000 2.421 73 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.216 73 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.216 73 G C 1.620 176.025 174.900 -0.825 0.000 1.171 73 G CA 1.154 46.031 45.100 -0.372 0.000 0.775 73 G HN 0.292 nan 8.290 nan 0.000 0.543 74 M N 0.893 120.302 119.600 -0.319 0.000 2.159 74 M HA 0.044 4.522 4.480 -0.004 0.000 0.263 74 M C 3.004 179.195 176.300 -0.181 0.000 1.063 74 M CA 1.334 56.539 55.300 -0.159 0.000 1.110 74 M CB -0.201 32.495 32.600 0.160 0.000 1.374 74 M HN 0.287 nan 8.290 nan 0.000 0.411 75 A N 0.018 122.752 122.820 -0.142 0.000 1.972 75 A HA -0.200 4.118 4.320 -0.004 0.000 0.219 75 A C 2.035 179.436 177.584 -0.304 0.000 1.169 75 A CA 1.527 53.409 52.037 -0.259 0.000 0.635 75 A CB -0.584 18.157 19.000 -0.431 0.000 0.810 75 A HN 0.587 nan 8.150 nan 0.000 0.446 76 Q N -0.812 118.788 119.800 -0.334 0.000 2.137 76 Q HA -0.054 4.284 4.340 -0.004 0.000 0.198 76 Q C 2.371 178.221 176.000 -0.251 0.000 0.960 76 Q CA 1.362 56.956 55.803 -0.350 0.000 0.847 76 Q CB -0.121 28.339 28.738 -0.463 0.000 0.915 76 Q HN 0.615 nan 8.270 nan 0.000 0.448 77 S N 0.456 115.961 115.700 -0.325 0.000 2.382 77 S HA -0.120 4.348 4.470 -0.004 0.000 0.228 77 S C 1.877 176.416 174.600 -0.101 0.000 1.027 77 S CA 1.156 59.221 58.200 -0.225 0.000 0.991 77 S CB -0.427 62.621 63.200 -0.253 0.000 0.823 77 S HN 0.618 nan 8.310 nan 0.000 0.469 78 G N 1.119 109.840 108.800 -0.132 0.000 2.404 78 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.215 78 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.215 78 G C 1.477 176.269 174.900 -0.180 0.000 1.174 78 G CA 0.832 45.858 45.100 -0.125 0.000 0.780 78 G HN 0.554 nan 8.290 nan 0.000 0.537 79 G N 0.395 109.097 108.800 -0.164 0.000 2.469 79 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.220 79 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.220 79 G C 1.609 176.509 174.900 0.001 0.000 1.136 79 G CA 0.915 45.927 45.100 -0.147 0.000 0.759 79 G HN 0.356 nan 8.290 nan 0.000 0.562 80 F N 0.452 120.347 119.950 -0.091 0.000 2.134 80 F HA -0.012 4.512 4.527 -0.004 0.000 0.299 80 F C 2.313 178.004 175.800 -0.183 0.000 1.097 80 F CA 0.843 58.796 58.000 -0.077 0.000 1.264 80 F CB -0.050 38.863 39.000 -0.145 0.000 1.001 80 F HN 0.063 nan 8.300 nan 0.000 0.479 81 L N 0.378 121.520 121.223 -0.136 0.000 1.994 81 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 81 L C 2.593 179.029 176.870 -0.724 0.000 1.071 81 L CA 2.140 56.776 54.840 -0.340 0.000 0.745 81 L CB -1.900 39.982 42.059 -0.294 0.000 0.892 81 L HN 0.256 nan 8.230 nan 0.000 0.431 82 A N -0.310 121.929 122.820 -0.968 0.000 1.842 82 A HA -0.293 4.025 4.320 -0.004 0.000 0.217 82 A C 2.173 179.245 177.584 -0.852 0.000 1.206 82 A CA 2.154 53.299 52.037 -1.486 0.000 0.630 82 A CB -1.333 16.867 19.000 -1.333 0.000 0.839 82 A HN 0.393 nan 8.150 nan 0.000 0.447 83 F N 0.862 120.518 119.950 -0.490 0.000 2.032 83 F HA -0.312 4.213 4.527 -0.004 0.000 0.297 83 F C 3.091 178.759 175.800 -0.220 0.000 1.125 83 F CA 2.501 60.387 58.000 -0.191 0.000 1.202 83 F CB -1.088 37.806 39.000 -0.177 0.000 0.958 83 F HN 0.442 nan 8.300 nan 0.000 0.491 84 T N -2.682 111.736 114.554 -0.226 0.000 2.595 84 T HA -0.236 4.112 4.350 -0.004 0.000 0.264 84 T C 2.072 176.661 174.700 -0.187 0.000 1.058 84 T CA 1.731 63.672 62.100 -0.265 0.000 1.166 84 T CB -1.154 67.416 68.868 -0.496 0.000 0.863 84 T HN 0.196 nan 8.240 nan 0.000 0.415 85 S N 1.785 117.315 115.700 -0.284 0.000 2.380 85 S HA -0.063 4.405 4.470 -0.004 0.000 0.229 85 S C 1.802 176.308 174.600 -0.157 0.000 1.043 85 S CA 1.279 59.367 58.200 -0.187 0.000 1.038 85 S CB -0.685 62.371 63.200 -0.241 0.000 0.872 85 S HN 0.335 nan 8.310 nan 0.000 0.456 86 L N -0.690 120.343 121.223 -0.316 0.000 2.478 86 L HA 0.117 4.455 4.340 -0.004 0.000 0.223 86 L C 0.641 177.060 176.870 -0.752 0.000 1.140 86 L CA 1.207 55.691 54.840 -0.593 0.000 0.842 86 L CB -0.346 41.111 42.059 -1.004 0.000 0.953 86 L HN 0.468 nan 8.230 nan 0.000 0.452 87 W N -1.574 119.710 121.300 -0.026 0.000 1.034 87 W HA 0.431 5.088 4.660 -0.004 0.000 0.168 87 W C 0.866 177.367 176.519 -0.030 0.000 0.698 87 W CA 0.282 57.615 57.345 -0.020 0.000 0.698 87 W CB -0.851 28.595 29.460 -0.023 0.000 0.803 87 W HN 0.041 nan 8.180 nan 0.000 0.426 88 G N 1.806 110.687 108.800 0.134 0.000 2.829 88 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.628 88 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.628 88 G C -0.887 174.064 174.900 0.084 0.000 1.412 88 G CA -0.576 44.586 45.100 0.104 0.000 0.864 88 G HN 0.089 nan 8.290 nan 0.000 0.544 89 F N 2.211 122.168 119.950 0.012 0.000 2.650 89 F HA 0.404 4.928 4.527 -0.004 0.000 0.338 89 F C 0.570 176.392 175.800 0.037 0.000 1.311 89 F CA 0.373 58.380 58.000 0.012 0.000 1.106 89 F CB 0.193 39.267 39.000 0.124 0.000 1.500 89 F HN 0.414 nan 8.300 nan 0.000 0.670 90 D N 7.095 127.339 120.400 -0.260 0.000 2.420 90 D HA 0.246 4.884 4.640 -0.004 0.000 0.255 90 D C -2.195 173.914 176.300 -0.319 0.000 1.185 90 D CA -1.920 51.971 54.000 -0.181 0.000 0.904 90 D CB 1.985 42.746 40.800 -0.064 0.000 1.102 90 D HN 0.170 nan 8.370 nan 0.000 0.534 91 P HA -0.124 nan 4.420 nan 0.000 0.218 91 P C 1.072 178.233 177.300 -0.231 0.000 1.149 91 P CA 1.099 64.019 63.100 -0.300 0.000 0.817 91 P CB 0.377 31.968 31.700 -0.182 0.000 0.785 92 E N -0.361 119.731 120.200 -0.180 0.000 2.047 92 E HA -0.112 4.236 4.350 -0.004 0.000 0.191 92 E C 1.688 178.146 176.600 -0.236 0.000 0.987 92 E CA 0.953 57.253 56.400 -0.167 0.000 0.799 92 E CB -0.953 28.676 29.700 -0.119 0.000 0.752 92 E HN 0.116 nan 8.360 nan 0.000 0.449 93 I N 1.304 121.690 120.570 -0.307 0.000 2.916 93 I HA -0.081 4.086 4.170 -0.004 0.000 0.267 93 I C 2.053 177.813 176.117 -0.595 0.000 1.263 93 I CA 0.873 61.871 61.300 -0.504 0.000 1.471 93 I CB -0.854 36.748 38.000 -0.664 0.000 1.089 93 I HN 0.178 nan 8.210 nan 0.000 0.468 94 A N 0.140 122.714 122.820 -0.410 0.000 2.115 94 A HA -0.037 4.280 4.320 -0.004 0.000 0.211 94 A C 2.095 179.501 177.584 -0.296 0.000 1.169 94 A CA 0.256 52.073 52.037 -0.366 0.000 0.787 94 A CB -0.065 18.640 19.000 -0.492 0.000 0.858 94 A HN 0.113 nan 8.150 nan 0.000 0.474 95 K N 0.246 120.497 120.400 -0.249 0.000 2.504 95 K HA -0.037 4.281 4.320 -0.004 0.000 0.195 95 K C 1.630 178.153 176.600 -0.127 0.000 1.036 95 K CA 1.604 57.785 56.287 -0.177 0.000 0.984 95 K CB -0.600 31.812 32.500 -0.147 0.000 0.788 95 K HN 0.374 nan 8.250 nan 0.000 0.488 96 T N -1.494 112.980 114.554 -0.134 0.000 3.057 96 T HA 0.158 4.506 4.350 -0.004 0.000 0.254 96 T C 0.179 174.863 174.700 -0.026 0.000 1.094 96 T CA 0.121 62.168 62.100 -0.088 0.000 1.088 96 T CB 0.128 68.928 68.868 -0.113 0.000 0.934 96 T HN -0.025 nan 8.240 nan 0.000 0.497 97 K N 1.197 121.615 120.400 0.030 0.000 2.148 97 K HA 0.742 5.060 4.320 -0.004 0.000 0.239 97 K C 0.060 176.767 176.600 0.178 0.000 1.018 97 K CA -0.709 55.676 56.287 0.164 0.000 0.923 97 K CB 1.071 33.813 32.500 0.403 0.000 1.117 97 K HN 0.486 nan 8.250 nan 0.000 0.477 98 I N -4.286 116.400 120.570 0.192 0.000 3.279 98 I HA 0.587 4.754 4.170 -0.004 0.000 0.315 98 I C -1.228 174.969 176.117 0.134 0.000 1.225 98 I CA -1.373 60.007 61.300 0.133 0.000 0.947 98 I CB 2.034 40.046 38.000 0.020 0.000 1.293 98 I HN 0.092 nan 8.210 nan 0.000 0.468 99 V N 1.983 121.950 119.914 0.088 0.000 2.487 99 V HA 0.767 4.885 4.120 -0.004 0.000 0.298 99 V C 0.173 176.282 176.094 0.024 0.000 1.028 99 V CA -0.415 61.904 62.300 0.032 0.000 0.860 99 V CB 1.542 33.407 31.823 0.070 0.000 0.991 99 V HN 0.916 nan 8.190 nan 0.000 0.427 100 A N 4.708 127.531 122.820 0.006 0.000 2.292 100 A HA 0.759 5.077 4.320 -0.004 0.000 0.319 100 A C -0.899 176.728 177.584 0.071 0.000 1.206 100 A CA -0.322 51.748 52.037 0.055 0.000 0.835 100 A CB 0.387 19.417 19.000 0.051 0.000 1.164 100 A HN 0.603 nan 8.150 nan 0.000 0.505 101 F N 2.832 122.802 119.950 0.033 0.000 2.420 101 F HA 0.403 4.929 4.527 -0.002 0.000 0.352 101 F C 1.079 176.895 175.800 0.026 0.000 1.108 101 F CA -0.581 57.439 58.000 0.032 0.000 1.162 101 F CB 1.214 40.234 39.000 0.034 0.000 1.118 101 F HN 0.676 nan 8.300 nan 0.000 0.510 102 M N 1.663 121.489 119.600 0.376 0.000 2.858 102 M HA 0.130 4.608 4.480 -0.004 0.000 0.255 102 M C 0.186 176.592 176.300 0.178 0.000 1.336 102 M CA 0.573 55.998 55.300 0.208 0.000 1.220 102 M CB 0.326 33.004 32.600 0.130 0.000 1.252 102 M HN 0.560 nan 8.290 nan 0.000 0.538 103 T N -0.657 114.035 114.554 0.230 0.000 2.868 103 T HA 0.743 5.091 4.350 -0.004 0.000 0.306 103 T C -0.921 173.880 174.700 0.168 0.000 1.224 103 T CA -0.844 61.335 62.100 0.131 0.000 1.012 103 T CB 2.276 71.197 68.868 0.088 0.000 1.221 103 T HN 0.113 nan 8.240 nan 0.000 0.499 104 I N 1.152 121.756 120.570 0.055 0.000 2.619 104 I HA 0.627 4.795 4.170 -0.004 0.000 0.292 104 I C -1.140 174.995 176.117 0.029 0.000 1.100 104 I CA -0.739 60.594 61.300 0.055 0.000 1.043 104 I CB 2.273 40.234 38.000 -0.063 0.000 1.239 104 I HN 0.650 nan 8.210 nan 0.000 0.420 105 D N 4.846 125.269 120.400 0.038 0.000 2.602 105 D HA 0.258 4.896 4.640 -0.004 0.000 0.236 105 D C -0.814 175.486 176.300 -0.000 0.000 1.209 105 D CA -0.451 53.558 54.000 0.016 0.000 0.831 105 D CB 2.164 42.978 40.800 0.023 0.000 1.478 105 D HN 0.342 nan 8.370 nan 0.000 0.438 106 K N -0.489 119.904 120.400 -0.012 0.000 3.177 106 K HA -0.145 4.172 4.320 -0.004 0.000 0.266 106 K C -0.002 176.561 176.600 -0.061 0.000 0.937 106 K CA 0.374 56.646 56.287 -0.026 0.000 0.702 106 K CB -2.530 29.963 32.500 -0.012 0.000 1.365 106 K HN 0.363 nan 8.250 nan 0.000 0.466 107 V N -1.070 118.785 119.914 -0.099 0.000 2.481 107 V HA 0.687 4.805 4.120 -0.004 0.000 0.286 107 V C -0.010 175.892 176.094 -0.320 0.000 1.042 107 V CA -0.577 61.589 62.300 -0.222 0.000 0.928 107 V CB 1.642 33.313 31.823 -0.253 0.000 0.986 107 V HN 0.243 nan 8.190 nan 0.000 0.462 108 K N 5.470 125.622 120.400 -0.412 0.000 2.482 108 K HA 0.519 4.837 4.320 -0.004 0.000 0.251 108 K C -1.513 174.827 176.600 -0.434 0.000 0.936 108 K CA -0.144 55.948 56.287 -0.325 0.000 0.791 108 K CB 2.214 34.643 32.500 -0.118 0.000 1.213 108 K HN 0.715 nan 8.250 nan 0.000 0.428 109 F N 1.944 121.932 119.950 0.063 0.000 2.415 109 F HA 0.444 4.967 4.527 -0.006 0.000 0.348 109 F C 1.679 177.518 175.800 0.065 0.000 1.119 109 F CA -0.573 57.471 58.000 0.073 0.000 1.069 109 F CB 1.592 40.644 39.000 0.086 0.000 1.124 109 F HN 0.327 nan 8.300 nan 0.000 0.472 110 R N 2.309 122.930 120.500 0.202 0.000 2.194 110 R HA 0.414 4.752 4.340 -0.004 0.000 0.194 110 R C -0.244 176.134 176.300 0.131 0.000 0.985 110 R CA 0.337 56.517 56.100 0.133 0.000 1.104 110 R CB 0.716 31.064 30.300 0.081 0.000 1.092 110 R HN 0.457 nan 8.270 nan 0.000 0.555 111 I N 3.523 124.179 120.570 0.144 0.000 2.466 111 I HA 0.312 4.479 4.170 -0.004 0.000 0.289 111 I C -2.418 173.787 176.117 0.147 0.000 1.026 111 I CA -2.670 58.702 61.300 0.121 0.000 1.078 111 I CB 2.440 40.493 38.000 0.088 0.000 1.249 111 I HN -0.166 nan 8.210 nan 0.000 0.429 112 P HA 0.101 nan 4.420 nan 0.000 0.269 112 P C -0.608 176.785 177.300 0.155 0.000 1.209 112 P CA -0.105 63.089 63.100 0.156 0.000 0.776 112 P CB 1.119 32.908 31.700 0.148 0.000 0.876 113 V N 2.854 122.886 119.914 0.197 0.000 2.481 113 V HA 0.538 4.656 4.120 -0.004 0.000 0.286 113 V C 0.960 177.190 176.094 0.226 0.000 1.042 113 V CA -0.016 62.396 62.300 0.186 0.000 0.928 113 V CB 1.196 33.146 31.823 0.211 0.000 0.986 113 V HN 0.904 nan 8.190 nan 0.000 0.462 114 T N 2.633 117.272 114.554 0.142 0.000 2.812 114 T HA 0.596 4.943 4.350 -0.004 0.000 0.294 114 T C -3.186 171.532 174.700 0.031 0.000 1.159 114 T CA -2.442 59.717 62.100 0.099 0.000 1.008 114 T CB 2.090 70.987 68.868 0.049 0.000 1.289 114 T HN 0.334 nan 8.240 nan 0.000 0.514 115 P HA 0.342 nan 4.420 nan 0.000 0.263 115 P C 0.995 178.292 177.300 -0.005 0.000 1.195 115 P CA 1.629 64.702 63.100 -0.046 0.000 0.762 115 P CB 0.251 31.899 31.700 -0.086 0.000 0.799 116 G N 2.583 111.392 108.800 0.016 0.000 2.352 116 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.204 116 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.204 116 G C -0.270 174.627 174.900 -0.003 0.000 1.004 116 G CA -0.500 44.605 45.100 0.007 0.000 0.648 116 G HN 0.486 nan 8.290 nan 0.000 0.491 117 D N 0.679 121.075 120.400 -0.007 0.000 2.382 117 D HA 0.457 5.095 4.640 -0.004 0.000 0.245 117 D C 0.658 176.926 176.300 -0.052 0.000 1.120 117 D CA -0.057 53.926 54.000 -0.028 0.000 0.890 117 D CB 1.073 41.862 40.800 -0.019 0.000 1.201 117 D HN 0.439 nan 8.370 nan 0.000 0.433 118 R N 2.362 122.818 120.500 -0.074 0.000 2.287 118 R HA 0.210 4.548 4.340 -0.004 0.000 0.327 118 R C -0.738 175.484 176.300 -0.129 0.000 1.109 118 R CA -0.784 55.257 56.100 -0.097 0.000 1.013 118 R CB -0.072 30.119 30.300 -0.182 0.000 1.126 118 R HN 0.207 nan 8.270 nan 0.000 0.503 119 L N 4.028 125.152 121.223 -0.165 0.000 2.515 119 L HA 0.142 4.479 4.340 -0.004 0.000 0.281 119 L C -0.236 176.355 176.870 -0.465 0.000 1.131 119 L CA 0.745 55.396 54.840 -0.314 0.000 0.905 119 L CB 0.453 42.261 42.059 -0.419 0.000 1.246 119 L HN 0.608 nan 8.230 nan 0.000 0.463 120 E N 4.060 124.051 120.200 -0.347 0.000 2.259 120 E HA 0.184 4.531 4.350 -0.004 0.000 0.281 120 E C -1.419 174.938 176.600 -0.405 0.000 1.027 120 E CA -0.464 55.748 56.400 -0.314 0.000 0.838 120 E CB 0.722 30.344 29.700 -0.130 0.000 1.066 120 E HN 0.497 nan 8.360 nan 0.000 0.401 121 Y N 2.403 122.633 120.300 -0.116 0.000 2.342 121 Y HA 0.230 4.777 4.550 -0.004 0.000 0.338 121 Y C 0.007 175.787 175.900 -0.200 0.000 0.965 121 Y CA -0.755 57.300 58.100 -0.076 0.000 1.159 121 Y CB 1.020 39.452 38.460 -0.047 0.000 1.157 121 Y HN 0.411 nan 8.280 nan 0.000 0.486 122 H N 5.807 124.967 119.070 0.150 0.000 2.725 122 H HA 0.427 4.980 4.556 -0.004 0.000 0.283 122 H C -0.960 174.423 175.328 0.091 0.000 1.110 122 H CA -0.345 55.760 56.048 0.096 0.000 1.289 122 H CB 0.983 30.780 29.762 0.058 0.000 1.400 122 H HN 0.611 nan 8.280 nan 0.000 0.493 123 L N 2.622 123.942 121.223 0.162 0.000 2.323 123 L HA 0.403 4.741 4.340 -0.004 0.000 0.265 123 L C -0.036 176.896 176.870 0.104 0.000 1.012 123 L CA -0.755 54.158 54.840 0.121 0.000 0.820 123 L CB 2.359 44.468 42.059 0.083 0.000 1.334 123 L HN 0.600 nan 8.230 nan 0.000 0.427 124 E N 0.438 120.695 120.200 0.096 0.000 2.331 124 E HA 0.558 4.906 4.350 -0.004 0.000 0.275 124 E C -1.349 175.314 176.600 0.105 0.000 0.895 124 E CA -0.979 55.477 56.400 0.094 0.000 0.753 124 E CB 1.991 31.743 29.700 0.086 0.000 1.216 124 E HN 0.148 nan 8.360 nan 0.000 0.434 125 V N 2.979 122.972 119.914 0.132 0.000 3.139 125 V HA -0.011 4.107 4.120 -0.004 0.000 0.307 125 V C 0.916 177.090 176.094 0.134 0.000 1.095 125 V CA 0.332 62.742 62.300 0.184 0.000 1.160 125 V CB 0.397 32.383 31.823 0.271 0.000 1.003 125 V HN 0.782 nan 8.190 nan 0.000 0.489 126 L N 0.879 122.178 121.223 0.127 0.000 3.066 126 L HA 0.420 4.758 4.340 -0.004 0.000 0.272 126 L C 0.322 177.213 176.870 0.035 0.000 1.101 126 L CA 0.145 55.027 54.840 0.070 0.000 1.022 126 L CB 0.489 42.583 42.059 0.058 0.000 1.600 126 L HN 0.749 nan 8.230 nan 0.000 0.559 127 K N 0.497 120.923 120.400 0.042 0.000 2.653 127 K HA 0.364 4.682 4.320 -0.004 0.000 0.274 127 K C -1.831 174.702 176.600 -0.111 0.000 0.974 127 K CA -0.547 55.697 56.287 -0.071 0.000 0.868 127 K CB 1.529 33.982 32.500 -0.078 0.000 1.408 127 K HN 0.183 nan 8.250 nan 0.000 0.397 128 H N 0.300 119.112 119.070 -0.431 0.000 2.948 128 H HA 0.679 5.232 4.556 -0.004 0.000 0.315 128 H C -1.935 173.014 175.328 -0.633 0.000 1.360 128 H CA -0.924 54.661 56.048 -0.772 0.000 1.125 128 H CB 1.569 30.233 29.762 -1.830 0.000 1.844 128 H HN 0.738 nan 8.280 nan 0.000 0.529 129 K N 0.580 120.658 120.400 -0.537 0.000 2.669 129 K HA 0.421 4.739 4.320 -0.004 0.000 0.274 129 K C 0.193 176.666 176.600 -0.211 0.000 1.057 129 K CA -0.356 55.731 56.287 -0.333 0.000 1.001 129 K CB 1.036 33.383 32.500 -0.255 0.000 1.384 129 K HN 1.528 nan 8.250 nan 0.000 0.418 130 G N 3.144 111.863 108.800 -0.135 0.000 2.622 130 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.307 130 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.307 130 G C 0.547 175.445 174.900 -0.002 0.000 1.226 130 G CA 0.664 45.727 45.100 -0.062 0.000 0.997 130 G HN 0.598 nan 8.290 nan 0.000 0.551 131 M N 0.618 120.235 119.600 0.028 0.000 2.495 131 M HA 0.421 4.899 4.480 -0.004 0.000 0.237 131 M C 1.079 177.472 176.300 0.156 0.000 1.131 131 M CA 0.319 55.664 55.300 0.075 0.000 1.032 131 M CB -0.661 31.967 32.600 0.046 0.000 1.513 131 M HN 0.329 nan 8.290 nan 0.000 0.488 132 I N -0.055 120.576 120.570 0.102 0.000 2.359 132 I HA 0.279 4.447 4.170 -0.004 0.000 0.294 132 I C -1.256 174.893 176.117 0.054 0.000 0.987 132 I CA -0.329 61.025 61.300 0.089 0.000 1.225 132 I CB 1.077 39.077 38.000 -0.000 0.000 1.366 132 I HN 0.136 nan 8.210 nan 0.000 0.466 133 W N 4.342 125.611 121.300 -0.052 0.000 3.138 133 W HA 0.434 5.091 4.660 -0.005 0.000 0.331 133 W C -0.774 175.731 176.519 -0.022 0.000 1.166 133 W CA -0.626 56.703 57.345 -0.028 0.000 1.212 133 W CB 1.678 31.077 29.460 -0.102 0.000 1.399 133 W HN 0.327 nan 8.180 nan 0.000 0.514 134 Q N 2.152 122.073 119.800 0.202 0.000 2.333 134 Q HA 0.763 5.101 4.340 -0.004 0.000 0.267 134 Q C -1.396 174.695 176.000 0.152 0.000 1.012 134 Q CA -0.820 55.063 55.803 0.134 0.000 0.824 134 Q CB 2.053 30.835 28.738 0.074 0.000 1.290 134 Q HN 0.451 nan 8.270 nan 0.000 0.449 135 V N -0.170 119.815 119.914 0.119 0.000 2.962 135 V HA 1.067 5.184 4.120 -0.004 0.000 0.313 135 V C -0.262 175.884 176.094 0.086 0.000 1.099 135 V CA -0.168 62.196 62.300 0.106 0.000 0.971 135 V CB 1.679 33.550 31.823 0.081 0.000 1.028 135 V HN 0.973 nan 8.190 nan 0.000 0.430 136 G N -0.375 108.475 108.800 0.082 0.000 2.660 136 G HA2 0.958 4.915 3.960 -0.004 0.000 0.294 136 G HA3 0.958 4.915 3.960 -0.004 0.000 0.294 136 G C -0.374 174.573 174.900 0.079 0.000 1.369 136 G CA -0.094 45.050 45.100 0.073 0.000 0.912 136 G HN 1.841 nan 8.290 nan 0.000 0.479 137 G N -0.990 107.857 108.800 0.078 0.000 2.399 137 G HA2 0.740 4.697 3.960 -0.004 0.000 0.256 137 G HA3 0.740 4.697 3.960 -0.004 0.000 0.256 137 G C -0.472 174.483 174.900 0.092 0.000 1.236 137 G CA 0.921 46.077 45.100 0.094 0.000 0.914 137 G HN 1.775 nan 8.290 nan 0.000 0.482 138 T N -2.486 112.146 114.554 0.130 0.000 2.841 138 T HA 0.894 5.242 4.350 -0.004 0.000 0.296 138 T C -0.417 174.389 174.700 0.177 0.000 1.166 138 T CA 0.184 62.354 62.100 0.117 0.000 1.007 138 T CB 1.657 70.565 68.868 0.068 0.000 1.253 138 T HN 2.190 nan 8.240 nan 0.000 0.511 139 A N 0.711 123.613 122.820 0.137 0.000 2.350 139 A HA 0.805 5.123 4.320 -0.004 0.000 0.324 139 A C -0.658 176.976 177.584 0.084 0.000 1.118 139 A CA -0.781 51.317 52.037 0.101 0.000 0.783 139 A CB 1.298 20.357 19.000 0.098 0.000 1.236 139 A HN 0.820 nan 8.150 nan 0.000 0.457 140 Q N 0.186 120.025 119.800 0.065 0.000 2.389 140 Q HA 0.645 4.983 4.340 -0.004 0.000 0.277 140 Q C -1.532 174.469 176.000 0.001 0.000 1.082 140 Q CA -0.795 55.043 55.803 0.057 0.000 0.810 140 Q CB 2.950 31.753 28.738 0.108 0.000 1.374 140 Q HN 0.508 nan 8.270 nan 0.000 0.422 141 V N 1.560 121.474 119.914 -0.000 0.000 2.588 141 V HA 0.183 4.301 4.120 -0.004 0.000 0.304 141 V C -0.206 175.878 176.094 -0.016 0.000 1.042 141 V CA -0.493 61.794 62.300 -0.022 0.000 0.877 141 V CB 1.773 33.589 31.823 -0.013 0.000 0.996 141 V HN 0.930 nan 8.190 nan 0.000 0.425 142 D N 3.435 123.816 120.400 -0.032 0.000 2.739 142 D HA -0.213 4.425 4.640 -0.004 0.000 0.230 142 D C 1.336 177.626 176.300 -0.017 0.000 1.167 142 D CA 2.290 56.273 54.000 -0.028 0.000 0.640 142 D CB -0.977 39.809 40.800 -0.023 0.000 1.045 142 D HN 1.466 nan 8.370 nan 0.000 0.421 143 G N -1.075 107.719 108.800 -0.010 0.000 2.284 143 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.247 143 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.247 143 G C 0.369 175.258 174.900 -0.019 0.000 1.012 143 G CA 0.524 45.616 45.100 -0.014 0.000 0.618 143 G HN 0.573 nan 8.290 nan 0.000 0.521 144 K N 0.841 121.237 120.400 -0.008 0.000 2.172 144 K HA 0.581 4.898 4.320 -0.004 0.000 0.276 144 K C 0.423 177.028 176.600 0.007 0.000 1.013 144 K CA -0.705 55.581 56.287 -0.002 0.000 0.913 144 K CB 2.521 35.024 32.500 0.005 0.000 1.055 144 K HN 0.047 nan 8.250 nan 0.000 0.461 145 V N 3.257 123.175 119.914 0.006 0.000 2.655 145 V HA -0.062 4.056 4.120 -0.004 0.000 0.300 145 V C 1.049 177.169 176.094 0.043 0.000 1.044 145 V CA 0.278 62.590 62.300 0.020 0.000 1.095 145 V CB 1.210 33.039 31.823 0.010 0.000 0.952 145 V HN 0.672 nan 8.190 nan 0.000 0.485 146 V N 3.423 123.376 119.914 0.065 0.000 3.151 146 V HA 0.504 4.622 4.120 -0.004 0.000 0.241 146 V C 0.602 176.776 176.094 0.133 0.000 1.173 146 V CA 1.086 63.447 62.300 0.103 0.000 1.154 146 V CB 0.719 32.609 31.823 0.111 0.000 0.898 146 V HN 0.940 nan 8.190 nan 0.000 0.473 147 A N -0.322 122.557 122.820 0.099 0.000 2.594 147 A HA 0.825 5.142 4.320 -0.004 0.000 0.291 147 A C -1.285 176.296 177.584 -0.004 0.000 1.105 147 A CA -0.507 51.552 52.037 0.037 0.000 0.694 147 A CB 1.869 20.934 19.000 0.108 0.000 1.291 147 A HN 0.223 nan 8.150 nan 0.000 0.410 148 E N -0.805 119.342 120.200 -0.088 0.000 2.340 148 E HA 0.720 5.067 4.350 -0.004 0.000 0.273 148 E C -0.778 175.774 176.600 -0.081 0.000 0.891 148 E CA -0.573 55.797 56.400 -0.051 0.000 0.757 148 E CB 2.480 32.150 29.700 -0.051 0.000 1.231 148 E HN 1.322 nan 8.360 nan 0.000 0.439 149 A N 2.290 125.102 122.820 -0.013 0.000 2.597 149 A HA 0.548 4.866 4.320 -0.004 0.000 0.292 149 A C -1.646 175.964 177.584 0.042 0.000 1.057 149 A CA -0.810 51.228 52.037 0.000 0.000 0.674 149 A CB 1.543 20.558 19.000 0.025 0.000 1.278 149 A HN 0.528 nan 8.150 nan 0.000 0.416 150 E N -0.032 120.199 120.200 0.051 0.000 2.272 150 E HA 0.631 4.979 4.350 -0.004 0.000 0.269 150 E C -1.539 175.123 176.600 0.104 0.000 0.877 150 E CA -0.742 55.699 56.400 0.068 0.000 0.755 150 E CB 2.564 32.293 29.700 0.048 0.000 1.192 150 E HN 0.909 nan 8.360 nan 0.000 0.422 151 L N -0.872 120.426 121.223 0.126 0.000 2.622 151 L HA 0.655 4.993 4.340 -0.004 0.000 0.258 151 L C -1.345 175.609 176.870 0.141 0.000 0.996 151 L CA -0.851 54.104 54.840 0.192 0.000 0.858 151 L CB 1.852 44.101 42.059 0.316 0.000 1.449 151 L HN 0.377 nan 8.230 nan 0.000 0.411 152 K N 1.257 121.754 120.400 0.162 0.000 2.443 152 K HA 0.945 5.263 4.320 -0.004 0.000 0.252 152 K C -1.528 175.128 176.600 0.093 0.000 0.933 152 K CA -0.325 56.030 56.287 0.113 0.000 0.792 152 K CB 2.143 34.703 32.500 0.099 0.000 1.185 152 K HN 1.133 nan 8.250 nan 0.000 0.425 153 A N 3.794 126.636 122.820 0.037 0.000 2.485 153 A HA 0.726 5.044 4.320 -0.004 0.000 0.292 153 A C -1.468 176.127 177.584 0.018 0.000 1.147 153 A CA -0.937 51.086 52.037 -0.023 0.000 0.750 153 A CB 1.757 20.634 19.000 -0.205 0.000 1.331 153 A HN 0.799 nan 8.150 nan 0.000 0.419 154 M N 0.857 120.453 119.600 -0.007 0.000 2.535 154 M HA 0.650 5.128 4.480 -0.004 0.000 0.314 154 M C -1.841 174.421 176.300 -0.063 0.000 1.153 154 M CA -0.645 54.657 55.300 0.002 0.000 0.924 154 M CB 1.347 33.962 32.600 0.025 0.000 1.710 154 M HN 0.561 nan 8.290 nan 0.000 0.451 155 I N 4.140 124.658 120.570 -0.087 0.000 2.276 155 I HA 0.351 4.519 4.170 -0.004 0.000 0.290 155 I C 0.371 176.484 176.117 -0.007 0.000 1.109 155 I CA -0.397 60.809 61.300 -0.157 0.000 1.229 155 I CB 0.724 38.548 38.000 -0.293 0.000 1.452 155 I HN 0.795 nan 8.210 nan 0.000 0.497 156 A N 6.418 129.245 122.820 0.012 0.000 2.280 156 A HA 0.437 4.755 4.320 -0.004 0.000 0.268 156 A C 0.160 177.780 177.584 0.059 0.000 1.111 156 A CA -0.430 51.631 52.037 0.040 0.000 0.814 156 A CB 0.475 19.494 19.000 0.031 0.000 1.093 156 A HN 0.574 nan 8.150 nan 0.000 0.498 157 E N -0.185 120.043 120.200 0.048 0.000 2.175 157 E HA 0.198 4.545 4.350 -0.004 0.000 0.278 157 E C 0.651 177.264 176.600 0.022 0.000 0.969 157 E CA -0.515 55.908 56.400 0.039 0.000 0.796 157 E CB 1.701 31.422 29.700 0.034 0.000 1.104 157 E HN 0.699 nan 8.360 nan 0.000 0.395 158 R N 2.211 122.718 120.500 0.012 0.000 2.105 158 R HA -0.149 4.188 4.340 -0.004 0.000 0.239 158 R C -0.144 176.155 176.300 -0.001 0.000 1.135 158 R CA 1.543 57.643 56.100 0.000 0.000 0.967 158 R CB 0.179 30.472 30.300 -0.012 0.000 0.861 158 R HN 0.739 nan 8.270 nan 0.000 0.442 159 E N 0.000 120.199 120.200 -0.001 0.000 2.725 159 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 159 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 159 E CB 0.000 29.702 29.700 0.004 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440