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 2iez_1_B DATA FIRST_RESID 3 DATA SEQUENCE DGDYDYLIKL LALGDSGVGK TTFLYRYTDN KFNPKFITTV GIDFREKRVX DATA SEQUENCE XXXXXXXXXX XXXXXVHLQL WDTAGLERFR SLTTAFFRDA MGFLLMFDLT DATA SEQUENCE SQQSFLNVRN WMSQLQANAY cENPDIVLIG NKADLPDQRE VNERQARELA DATA SEQUENCE EKYGIPYFET SAATGQNVEK SVETLLDLIM KRMEKcV 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.302 176.300 0.003 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 4 G N 2.058 110.863 108.800 0.009 0.000 3.636 4 G HA2 0.410 4.369 3.960 -0.001 0.000 0.260 4 G HA3 0.410 4.369 3.960 -0.001 0.000 0.260 4 G C -0.064 174.873 174.900 0.063 0.000 1.014 4 G CA -0.043 45.070 45.100 0.022 0.000 1.797 4 G HN 0.213 nan 8.290 nan 0.000 0.637 5 D N -0.208 120.235 120.400 0.073 0.000 2.727 5 D HA 0.607 5.246 4.640 -0.001 0.000 0.264 5 D C -0.371 176.034 176.300 0.174 0.000 1.101 5 D CA -1.022 53.052 54.000 0.124 0.000 1.122 5 D CB 1.030 41.810 40.800 -0.034 0.000 1.390 5 D HN 0.311 nan 8.370 nan 0.000 0.606 6 Y N -3.423 116.865 120.300 -0.020 0.000 2.638 6 Y HA 0.470 5.019 4.550 -0.001 0.000 0.335 6 Y C -0.228 175.643 175.900 -0.049 0.000 1.155 6 Y CA -0.931 57.162 58.100 -0.012 0.000 1.046 6 Y CB 1.006 39.473 38.460 0.012 0.000 1.303 6 Y HN 0.054 nan 8.280 nan 0.000 0.460 7 D N 0.050 120.496 120.400 0.077 0.000 2.216 7 D HA 0.045 4.684 4.640 -0.001 0.000 0.208 7 D C -0.675 175.423 176.300 -0.338 0.000 0.960 7 D CA 1.581 55.481 54.000 -0.165 0.000 0.861 7 D CB 0.309 41.077 40.800 -0.053 0.000 0.985 7 D HN 0.485 nan 8.370 nan 0.000 0.493 8 Y N -0.464 120.012 120.300 0.294 0.000 2.504 8 Y HA 0.432 4.981 4.550 -0.001 0.000 0.344 8 Y C -0.743 175.356 175.900 0.331 0.000 1.023 8 Y CA -0.972 57.287 58.100 0.264 0.000 1.020 8 Y CB 2.207 40.743 38.460 0.128 0.000 1.282 8 Y HN -0.270 nan 8.280 nan 0.000 0.454 9 L N 4.418 125.899 121.223 0.431 0.000 2.305 9 L HA 0.682 5.021 4.340 -0.001 0.000 0.284 9 L C -1.355 175.595 176.870 0.132 0.000 1.013 9 L CA -0.173 54.767 54.840 0.166 0.000 0.819 9 L CB 0.536 42.685 42.059 0.150 0.000 1.227 9 L HN 0.578 nan 8.230 nan 0.000 0.417 10 I N 4.796 125.403 120.570 0.062 0.000 2.509 10 I HA 0.413 4.583 4.170 -0.001 0.000 0.293 10 I C -0.547 175.572 176.117 0.004 0.000 1.020 10 I CA -0.627 60.693 61.300 0.034 0.000 1.088 10 I CB 1.870 39.879 38.000 0.014 0.000 1.267 10 I HN 0.482 nan 8.210 nan 0.000 0.430 11 K N 7.411 127.806 120.400 -0.009 0.000 2.339 11 K HA 0.662 4.981 4.320 -0.001 0.000 0.264 11 K C -1.611 174.966 176.600 -0.038 0.000 0.986 11 K CA -0.494 55.777 56.287 -0.027 0.000 0.866 11 K CB 0.990 33.470 32.500 -0.033 0.000 1.103 11 K HN 0.538 nan 8.250 nan 0.000 0.441 12 L N 5.368 126.568 121.223 -0.039 0.000 2.346 12 L HA 0.566 4.905 4.340 -0.001 0.000 0.274 12 L C -0.502 176.332 176.870 -0.060 0.000 1.007 12 L CA -1.147 53.681 54.840 -0.019 0.000 0.818 12 L CB 1.511 43.559 42.059 -0.018 0.000 1.284 12 L HN 0.464 nan 8.230 nan 0.000 0.424 13 L N 1.599 122.810 121.223 -0.020 0.000 2.313 13 L HA 0.836 5.175 4.340 -0.001 0.000 0.268 13 L C -0.054 176.797 176.870 -0.030 0.000 1.010 13 L CA -0.765 53.989 54.840 -0.143 0.000 0.814 13 L CB 1.942 43.795 42.059 -0.344 0.000 1.304 13 L HN 0.705 nan 8.230 nan 0.000 0.441 14 A N 2.687 125.522 122.820 0.024 0.000 2.291 14 A HA 0.808 5.127 4.320 -0.001 0.000 0.311 14 A C -0.772 176.781 177.584 -0.053 0.000 1.224 14 A CA -0.392 51.631 52.037 -0.024 0.000 0.821 14 A CB 0.545 19.550 19.000 0.009 0.000 1.172 14 A HN 0.590 nan 8.150 nan 0.000 0.494 15 L N 1.656 122.777 121.223 -0.171 0.000 2.256 15 L HA 0.978 5.317 4.340 -0.001 0.000 0.261 15 L C 0.537 177.246 176.870 -0.267 0.000 1.022 15 L CA -0.775 53.898 54.840 -0.277 0.000 0.828 15 L CB 2.018 43.779 42.059 -0.496 0.000 1.374 15 L HN 1.193 nan 8.230 nan 0.000 0.436 16 G N 0.072 108.681 108.800 -0.319 0.000 2.640 16 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.686 16 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.686 16 G C -1.240 173.568 174.900 -0.152 0.000 1.229 16 G CA -1.087 43.883 45.100 -0.216 0.000 0.796 16 G HN 0.586 nan 8.290 nan 0.000 0.654 17 D N 0.246 120.583 120.400 -0.106 0.000 2.703 17 D HA 0.272 4.912 4.640 -0.001 0.000 0.220 17 D C 1.585 177.853 176.300 -0.054 0.000 1.188 17 D CA 1.500 55.461 54.000 -0.066 0.000 0.862 17 D CB 0.351 41.139 40.800 -0.019 0.000 1.223 17 D HN 1.009 nan 8.370 nan 0.000 0.524 18 S N -0.192 115.479 115.700 -0.048 0.000 2.592 18 S HA 0.486 4.955 4.470 -0.001 0.000 0.271 18 S C 1.358 175.946 174.600 -0.021 0.000 1.326 18 S CA -0.277 57.899 58.200 -0.040 0.000 1.024 18 S CB 1.463 64.638 63.200 -0.043 0.000 0.921 18 S HN 0.982 nan 8.310 nan 0.000 0.527 19 G N 0.119 108.909 108.800 -0.017 0.000 2.153 19 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.252 19 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.252 19 G C 0.439 175.339 174.900 0.000 0.000 0.994 19 G CA 0.201 45.297 45.100 -0.006 0.000 0.698 19 G HN 0.810 nan 8.290 nan 0.000 0.521 20 V N -0.706 119.204 119.914 -0.006 0.000 2.599 20 V HA 0.478 4.597 4.120 -0.001 0.000 0.245 20 V C 2.258 178.344 176.094 -0.013 0.000 1.046 20 V CA 2.497 64.793 62.300 -0.007 0.000 1.065 20 V CB 0.212 32.024 31.823 -0.018 0.000 0.703 20 V HN 1.860 nan 8.190 nan 0.000 0.464 21 G N -0.777 108.021 108.800 -0.002 0.000 2.321 21 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.174 21 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.174 21 G C 0.717 175.660 174.900 0.073 0.000 1.008 21 G CA 0.299 45.420 45.100 0.034 0.000 0.739 21 G HN 0.321 nan 8.290 nan 0.000 0.502 22 K N 0.212 120.625 120.400 0.021 0.000 2.030 22 K HA -0.200 4.120 4.320 -0.001 0.000 0.222 22 K C 2.557 179.236 176.600 0.132 0.000 1.056 22 K CA 2.500 58.810 56.287 0.037 0.000 0.957 22 K CB -0.430 32.066 32.500 -0.008 0.000 0.727 22 K HN 0.361 nan 8.250 nan 0.000 0.452 23 T N 0.366 114.979 114.554 0.099 0.000 2.737 23 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 23 T C 1.987 176.787 174.700 0.167 0.000 1.038 23 T CA 1.833 64.006 62.100 0.123 0.000 1.144 23 T CB -0.478 68.438 68.868 0.081 0.000 0.866 23 T HN 0.304 nan 8.240 nan 0.000 0.434 24 T N 1.858 116.489 114.554 0.129 0.000 2.788 24 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 24 T C 1.548 176.353 174.700 0.175 0.000 1.044 24 T CA 0.939 63.107 62.100 0.113 0.000 1.139 24 T CB -0.554 68.343 68.868 0.049 0.000 0.867 24 T HN 0.373 nan 8.240 nan 0.000 0.454 25 F N 1.738 121.720 119.950 0.054 0.000 2.102 25 F HA -0.030 4.496 4.527 -0.001 0.000 0.298 25 F C 1.886 177.750 175.800 0.105 0.000 1.105 25 F CA 1.213 59.246 58.000 0.055 0.000 1.239 25 F CB -0.327 38.676 39.000 0.004 0.000 0.991 25 F HN 0.037 nan 8.300 nan 0.000 0.474 26 L N -1.237 120.177 121.223 0.319 0.000 2.141 26 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 26 L C 2.256 179.211 176.870 0.142 0.000 1.094 26 L CA 1.288 56.267 54.840 0.231 0.000 0.763 26 L CB -1.016 41.175 42.059 0.219 0.000 0.908 26 L HN 0.242 nan 8.230 nan 0.000 0.437 27 Y N 0.913 121.234 120.300 0.035 0.000 2.163 27 Y HA -0.299 4.250 4.550 -0.001 0.000 0.288 27 Y C 2.928 178.801 175.900 -0.045 0.000 1.136 27 Y CA 1.438 59.537 58.100 -0.001 0.000 1.147 27 Y CB 0.072 38.532 38.460 -0.000 0.000 0.987 27 Y HN -0.004 nan 8.280 nan 0.000 0.509 28 R N -0.300 120.308 120.500 0.180 0.000 2.081 28 R HA -0.221 4.118 4.340 -0.001 0.000 0.235 28 R C 2.075 178.329 176.300 -0.077 0.000 1.131 28 R CA 2.041 58.163 56.100 0.038 0.000 0.960 28 R CB -1.483 28.784 30.300 -0.054 0.000 0.856 28 R HN 0.533 nan 8.270 nan 0.000 0.436 29 Y N 0.331 120.463 120.300 -0.280 0.000 2.163 29 Y HA -0.138 4.411 4.550 -0.001 0.000 0.288 29 Y C 2.024 177.832 175.900 -0.153 0.000 1.136 29 Y CA 2.382 60.322 58.100 -0.267 0.000 1.147 29 Y CB -0.588 37.666 38.460 -0.344 0.000 0.987 29 Y HN 0.087 nan 8.280 nan 0.000 0.509 30 T N -0.610 113.834 114.554 -0.184 0.000 2.668 30 T HA -0.148 4.201 4.350 -0.001 0.000 0.262 30 T C 0.528 175.065 174.700 -0.270 0.000 1.045 30 T CA 1.543 63.503 62.100 -0.233 0.000 1.152 30 T CB -0.569 68.231 68.868 -0.113 0.000 0.864 30 T HN 0.430 nan 8.240 nan 0.000 0.419 31 D N 2.258 122.496 120.400 -0.270 0.000 2.689 31 D HA -0.131 4.508 4.640 -0.001 0.000 0.237 31 D C -0.438 175.740 176.300 -0.205 0.000 1.148 31 D CA 0.543 54.405 54.000 -0.230 0.000 0.656 31 D CB -1.538 39.174 40.800 -0.147 0.000 1.050 31 D HN 0.806 nan 8.370 nan 0.000 0.426 32 N N -1.506 117.050 118.700 -0.240 0.000 2.405 32 N HA 0.218 4.958 4.740 -0.001 0.000 0.274 32 N C 0.938 176.361 175.510 -0.146 0.000 1.170 32 N CA -0.840 52.121 53.050 -0.148 0.000 0.848 32 N CB 1.299 39.734 38.487 -0.086 0.000 1.629 32 N HN -0.163 nan 8.380 nan 0.000 0.481 33 K N 0.255 120.611 120.400 -0.073 0.000 2.113 33 K HA -0.090 4.229 4.320 -0.001 0.000 0.208 33 K C 0.509 177.115 176.600 0.010 0.000 1.047 33 K CA 0.935 57.200 56.287 -0.038 0.000 0.928 33 K CB -0.689 31.817 32.500 0.011 0.000 0.716 33 K HN 0.513 nan 8.250 nan 0.000 0.446 34 F N 2.794 122.685 119.950 -0.098 0.000 2.519 34 F HA 0.054 4.580 4.527 -0.001 0.000 0.381 34 F C -0.169 175.587 175.800 -0.074 0.000 1.076 34 F CA -0.283 57.671 58.000 -0.076 0.000 1.095 34 F CB -0.269 38.692 39.000 -0.065 0.000 1.046 34 F HN 0.135 nan 8.300 nan 0.000 0.559 35 N N 7.255 125.678 118.700 -0.460 0.000 2.726 35 N HA 0.308 5.047 4.740 -0.001 0.000 0.253 35 N C -2.982 172.247 175.510 -0.467 0.000 1.530 35 N CA -1.626 51.185 53.050 -0.398 0.000 0.772 35 N CB 0.616 38.992 38.487 -0.184 0.000 1.220 35 N HN 0.147 nan 8.380 nan 0.000 0.508 36 P HA 0.215 nan 4.420 nan 0.000 0.269 36 P C -0.691 176.293 177.300 -0.526 0.000 1.209 36 P CA 0.193 62.944 63.100 -0.583 0.000 0.776 36 P CB 1.258 32.601 31.700 -0.595 0.000 0.876 37 K N 1.214 121.232 120.400 -0.637 0.000 2.395 37 K HA 0.645 4.965 4.320 -0.001 0.000 0.245 37 K C -0.924 175.154 176.600 -0.870 0.000 1.017 37 K CA -0.619 55.354 56.287 -0.523 0.000 0.852 37 K CB 1.643 33.993 32.500 -0.250 0.000 1.311 37 K HN 0.309 nan 8.250 nan 0.000 0.452 38 F N 1.586 121.535 119.950 -0.002 0.000 3.034 38 F HA 0.404 4.930 4.527 -0.001 0.000 0.371 38 F C -0.428 175.387 175.800 0.024 0.000 1.233 38 F CA -0.633 57.375 58.000 0.014 0.000 1.134 38 F CB 1.101 40.117 39.000 0.027 0.000 1.495 38 F HN 0.270 nan 8.300 nan 0.000 0.563 39 I N 1.732 122.385 120.570 0.139 0.000 2.562 39 I HA 0.742 4.911 4.170 -0.001 0.000 0.301 39 I C -0.671 175.504 176.117 0.097 0.000 1.003 39 I CA -0.013 61.342 61.300 0.091 0.000 1.127 39 I CB 1.990 40.010 38.000 0.032 0.000 1.304 39 I HN 0.466 nan 8.210 nan 0.000 0.446 40 T N 3.500 118.107 114.554 0.087 0.000 2.982 40 T HA 0.340 4.689 4.350 -0.001 0.000 0.321 40 T C -0.927 173.808 174.700 0.058 0.000 1.229 40 T CA -0.492 61.658 62.100 0.083 0.000 1.044 40 T CB 1.408 70.344 68.868 0.114 0.000 1.184 40 T HN 0.724 nan 8.240 nan 0.000 0.477 41 T N 0.087 114.668 114.554 0.044 0.000 2.882 41 T HA 0.792 5.141 4.350 -0.001 0.000 0.287 41 T C -0.320 174.394 174.700 0.025 0.000 0.992 41 T CA -0.731 61.384 62.100 0.024 0.000 1.076 41 T CB 1.477 70.355 68.868 0.018 0.000 0.961 41 T HN 0.488 nan 8.240 nan 0.000 0.490 42 V N 1.270 121.184 119.914 0.001 0.000 3.012 42 V HA 0.921 5.040 4.120 -0.001 0.000 0.307 42 V C -0.253 175.832 176.094 -0.014 0.000 1.166 42 V CA 0.285 62.580 62.300 -0.008 0.000 0.974 42 V CB 1.862 33.650 31.823 -0.058 0.000 1.040 42 V HN 1.512 nan 8.190 nan 0.000 0.428 43 G N 4.256 113.058 108.800 0.003 0.000 2.495 43 G HA2 0.594 4.553 3.960 -0.001 0.000 0.294 43 G HA3 0.594 4.553 3.960 -0.001 0.000 0.294 43 G C -1.506 173.427 174.900 0.055 0.000 1.397 43 G CA -0.154 44.959 45.100 0.022 0.000 0.790 43 G HN 1.410 nan 8.290 nan 0.000 0.486 44 I N -1.715 118.913 120.570 0.096 0.000 2.863 44 I HA 0.976 5.145 4.170 -0.001 0.000 0.311 44 I C -0.887 175.303 176.117 0.120 0.000 1.026 44 I CA -1.082 60.318 61.300 0.166 0.000 1.077 44 I CB 2.506 40.688 38.000 0.303 0.000 1.262 44 I HN 0.723 nan 8.210 nan 0.000 0.461 45 D N 1.894 122.349 120.400 0.091 0.000 2.665 45 D HA 0.693 5.332 4.640 -0.001 0.000 0.287 45 D C -1.003 175.180 176.300 -0.195 0.000 1.266 45 D CA -0.588 53.360 54.000 -0.087 0.000 0.830 45 D CB 1.642 42.377 40.800 -0.108 0.000 1.356 45 D HN 0.720 nan 8.370 nan 0.000 0.437 46 F N -2.652 116.979 119.950 -0.532 0.000 2.686 46 F HA 0.761 5.287 4.527 -0.001 0.000 0.311 46 F C -1.433 174.151 175.800 -0.359 0.000 1.128 46 F CA -1.130 56.486 58.000 -0.639 0.000 0.946 46 F CB 1.650 39.792 39.000 -1.430 0.000 1.336 46 F HN 0.338 nan 8.300 nan 0.000 0.457 47 R N 1.569 122.028 120.500 -0.069 0.000 2.750 47 R HA 0.579 4.919 4.340 -0.001 0.000 0.281 47 R C -1.294 175.077 176.300 0.119 0.000 0.972 47 R CA -1.001 55.064 56.100 -0.058 0.000 0.912 47 R CB 2.742 33.014 30.300 -0.048 0.000 1.187 47 R HN 0.786 nan 8.270 nan 0.000 0.464 48 E N 1.232 121.483 120.200 0.085 0.000 2.281 48 E HA 0.440 4.790 4.350 -0.001 0.000 0.262 48 E C -1.049 175.559 176.600 0.013 0.000 0.933 48 E CA -0.979 55.485 56.400 0.107 0.000 0.809 48 E CB 2.684 32.492 29.700 0.180 0.000 1.242 48 E HN 0.244 nan 8.360 nan 0.000 0.418 49 K N 1.354 121.729 120.400 -0.041 0.000 2.550 49 K HA 0.248 4.567 4.320 -0.001 0.000 0.252 49 K C -1.464 174.957 176.600 -0.299 0.000 0.943 49 K CA -0.828 55.390 56.287 -0.115 0.000 0.806 49 K CB 1.368 33.829 32.500 -0.065 0.000 1.289 49 K HN 0.422 nan 8.250 nan 0.000 0.435 50 R N 2.119 122.384 120.500 -0.392 0.000 2.267 50 R HA 0.535 4.874 4.340 -0.001 0.000 0.319 50 R C -0.781 175.369 176.300 -0.250 0.000 1.067 50 R CA -0.446 55.289 56.100 -0.609 0.000 0.936 50 R CB 1.243 31.305 30.300 -0.397 0.000 1.006 50 R HN 0.255 nan 8.270 nan 0.000 0.452 69 H N 3.692 122.779 119.070 0.028 0.000 2.661 69 H HA 0.629 5.184 4.556 -0.001 0.000 0.290 69 H C -0.137 175.220 175.328 0.047 0.000 1.082 69 H CA -0.216 55.854 56.048 0.038 0.000 1.234 69 H CB 0.954 30.740 29.762 0.040 0.000 1.387 69 H HN 0.484 nan 8.280 nan 0.000 0.476 70 L N 2.683 123.942 121.223 0.060 0.000 2.426 70 L HA 0.179 4.518 4.340 -0.001 0.000 0.271 70 L C 0.319 177.255 176.870 0.110 0.000 1.169 70 L CA 0.278 55.161 54.840 0.073 0.000 0.836 70 L CB 0.554 42.637 42.059 0.039 0.000 1.112 70 L HN 0.500 nan 8.230 nan 0.000 0.465 71 Q N 3.381 123.264 119.800 0.139 0.000 2.310 71 Q HA 0.499 4.838 4.340 -0.001 0.000 0.270 71 Q C -1.643 174.510 176.000 0.255 0.000 1.025 71 Q CA -0.767 55.146 55.803 0.183 0.000 0.772 71 Q CB 2.243 31.089 28.738 0.180 0.000 1.253 71 Q HN 0.394 nan 8.270 nan 0.000 0.450 72 L N 2.630 123.971 121.223 0.197 0.000 2.319 72 L HA 0.507 4.846 4.340 -0.001 0.000 0.281 72 L C -1.164 175.824 176.870 0.197 0.000 1.005 72 L CA -0.256 54.712 54.840 0.215 0.000 0.828 72 L CB 0.726 42.858 42.059 0.122 0.000 1.227 72 L HN 0.457 nan 8.230 nan 0.000 0.415 73 W N 1.996 123.351 121.300 0.091 0.000 2.469 73 W HA 0.579 5.238 4.660 -0.001 0.000 0.320 73 W C 0.073 176.637 176.519 0.075 0.000 1.086 73 W CA -0.123 57.287 57.345 0.108 0.000 1.211 73 W CB 1.361 30.857 29.460 0.060 0.000 1.298 73 W HN 0.346 nan 8.180 nan 0.000 0.525 74 D N 0.320 120.872 120.400 0.253 0.000 2.523 74 D HA 0.570 5.209 4.640 -0.001 0.000 0.236 74 D C -0.840 175.549 176.300 0.149 0.000 1.094 74 D CA -0.452 53.642 54.000 0.157 0.000 0.942 74 D CB 1.907 42.757 40.800 0.083 0.000 1.447 74 D HN 0.242 nan 8.370 nan 0.000 0.479 75 T N -1.022 113.597 114.554 0.108 0.000 2.912 75 T HA 0.907 5.256 4.350 -0.001 0.000 0.288 75 T C -0.573 174.166 174.700 0.064 0.000 1.030 75 T CA -0.865 61.289 62.100 0.091 0.000 1.020 75 T CB 1.727 70.645 68.868 0.083 0.000 1.056 75 T HN 0.476 nan 8.240 nan 0.000 0.480 76 A N -0.101 122.751 122.820 0.054 0.000 2.475 76 A HA 0.895 5.215 4.320 -0.001 0.000 0.301 76 A C 0.841 178.455 177.584 0.049 0.000 1.059 76 A CA -0.293 51.771 52.037 0.046 0.000 0.710 76 A CB 0.903 19.922 19.000 0.032 0.000 1.288 76 A HN 2.239 nan 8.150 nan 0.000 0.408 77 G N -0.164 108.673 108.800 0.062 0.000 2.175 77 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 77 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 77 G C 0.909 175.891 174.900 0.136 0.000 0.982 77 G CA 0.431 45.581 45.100 0.083 0.000 0.641 77 G HN 0.844 nan 8.290 nan 0.000 0.527 78 L N -0.141 121.160 121.223 0.129 0.000 2.042 78 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 78 L C 2.689 179.672 176.870 0.188 0.000 1.076 78 L CA 2.191 57.143 54.840 0.187 0.000 0.749 78 L CB -0.455 41.686 42.059 0.136 0.000 0.893 78 L HN 0.459 nan 8.230 nan 0.000 0.432 79 E N 0.071 120.341 120.200 0.117 0.000 2.005 79 E HA -0.257 4.092 4.350 -0.001 0.000 0.198 79 E C 2.245 178.895 176.600 0.084 0.000 1.010 79 E CA 1.385 57.833 56.400 0.080 0.000 0.825 79 E CB 0.013 29.748 29.700 0.058 0.000 0.769 79 E HN 0.249 nan 8.360 nan 0.000 0.456 80 R N -0.073 120.485 120.500 0.095 0.000 2.159 80 R HA -0.236 4.103 4.340 -0.001 0.000 0.252 80 R C 2.160 178.541 176.300 0.136 0.000 1.144 80 R CA 2.019 58.179 56.100 0.099 0.000 0.961 80 R CB -0.749 29.611 30.300 0.101 0.000 0.877 80 R HN 0.248 nan 8.270 nan 0.000 0.444 81 F N 1.304 121.272 119.950 0.030 0.000 2.046 81 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 81 F C 2.379 178.201 175.800 0.037 0.000 1.123 81 F CA 1.710 59.727 58.000 0.029 0.000 1.199 81 F CB -0.515 38.499 39.000 0.024 0.000 0.972 81 F HN -0.137 nan 8.300 nan 0.000 0.474 82 R N -0.093 120.233 120.500 -0.291 0.000 2.119 82 R HA -0.234 4.106 4.340 -0.001 0.000 0.246 82 R C 2.631 178.804 176.300 -0.212 0.000 1.146 82 R CA 1.813 57.708 56.100 -0.342 0.000 0.962 82 R CB -0.929 29.314 30.300 -0.095 0.000 0.863 82 R HN 0.442 nan 8.270 nan 0.000 0.442 83 S N 0.066 115.708 115.700 -0.097 0.000 2.383 83 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 83 S C 1.827 176.388 174.600 -0.065 0.000 1.030 83 S CA 1.061 59.230 58.200 -0.052 0.000 1.002 83 S CB -0.115 63.077 63.200 -0.014 0.000 0.829 83 S HN 0.265 nan 8.310 nan 0.000 0.467 84 L N 1.145 122.316 121.223 -0.087 0.000 2.072 84 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 84 L C 2.637 179.465 176.870 -0.071 0.000 1.079 84 L CA 1.854 56.658 54.840 -0.059 0.000 0.752 84 L CB -1.241 40.823 42.059 0.008 0.000 0.906 84 L HN 0.267 nan 8.230 nan 0.000 0.436 85 T N -1.324 113.093 114.554 -0.228 0.000 2.635 85 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 85 T C 1.784 176.582 174.700 0.164 0.000 1.040 85 T CA 2.149 64.188 62.100 -0.102 0.000 1.156 85 T CB -0.473 68.216 68.868 -0.298 0.000 0.863 85 T HN 0.368 nan 8.240 nan 0.000 0.430 86 T N 1.847 116.443 114.554 0.070 0.000 2.720 86 T HA -0.079 4.271 4.350 -0.001 0.000 0.268 86 T C 2.344 177.105 174.700 0.102 0.000 1.037 86 T CA 1.260 63.425 62.100 0.107 0.000 1.144 86 T CB -0.604 68.283 68.868 0.032 0.000 0.864 86 T HN 0.455 nan 8.240 nan 0.000 0.444 87 A N 0.652 123.494 122.820 0.037 0.000 1.978 87 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 87 A C 1.992 179.587 177.584 0.019 0.000 1.170 87 A CA 1.331 53.361 52.037 -0.012 0.000 0.636 87 A CB -0.890 18.054 19.000 -0.092 0.000 0.810 87 A HN 0.495 nan 8.150 nan 0.000 0.448 88 F N -0.767 119.126 119.950 -0.095 0.000 2.113 88 F HA -0.054 4.473 4.527 -0.002 0.000 0.297 88 F C 1.782 177.451 175.800 -0.219 0.000 1.103 88 F CA 1.564 59.446 58.000 -0.197 0.000 1.248 88 F CB -0.280 38.531 39.000 -0.314 0.000 0.999 88 F HN 0.215 nan 8.300 nan 0.000 0.475 89 F N -0.008 119.980 119.950 0.062 0.000 2.512 89 F HA 0.124 4.651 4.527 -0.001 0.000 0.296 89 F C 1.208 177.008 175.800 0.001 0.000 1.110 89 F CA 0.165 58.181 58.000 0.028 0.000 1.446 89 F CB -0.441 38.638 39.000 0.131 0.000 1.092 89 F HN -0.349 nan 8.300 nan 0.000 0.554 90 R N 1.727 122.311 120.500 0.140 0.000 2.486 90 R HA -0.105 4.234 4.340 -0.001 0.000 0.303 90 R C -0.280 176.042 176.300 0.036 0.000 0.958 90 R CA 0.479 56.625 56.100 0.077 0.000 1.077 90 R CB -0.346 29.975 30.300 0.035 0.000 0.921 90 R HN 0.187 nan 8.270 nan 0.000 0.406 91 D N 1.300 121.726 120.400 0.045 0.000 2.837 91 D HA -0.220 4.419 4.640 -0.001 0.000 0.230 91 D C -0.711 175.593 176.300 0.006 0.000 1.152 91 D CA 1.465 55.477 54.000 0.021 0.000 0.736 91 D CB -1.049 39.760 40.800 0.014 0.000 1.084 91 D HN 0.689 nan 8.370 nan 0.000 0.429 92 A N -0.740 122.094 122.820 0.023 0.000 2.371 92 A HA 0.575 4.895 4.320 -0.001 0.000 0.257 92 A C 1.244 178.801 177.584 -0.044 0.000 1.089 92 A CA 0.037 52.077 52.037 0.005 0.000 0.794 92 A CB 0.710 19.768 19.000 0.097 0.000 1.029 92 A HN 0.172 nan 8.150 nan 0.000 0.488 93 M N 0.906 120.458 119.600 -0.080 0.000 2.638 93 M HA 0.284 4.763 4.480 -0.001 0.000 0.256 93 M C 0.770 176.943 176.300 -0.211 0.000 1.282 93 M CA 1.348 56.572 55.300 -0.128 0.000 1.155 93 M CB 0.769 33.322 32.600 -0.079 0.000 1.345 93 M HN 0.843 nan 8.290 nan 0.000 0.523 94 G N -1.153 107.537 108.800 -0.183 0.000 2.672 94 G HA2 0.585 4.545 3.960 -0.001 0.000 0.292 94 G HA3 0.585 4.545 3.960 -0.001 0.000 0.292 94 G C -1.708 173.186 174.900 -0.009 0.000 1.375 94 G CA -0.585 44.399 45.100 -0.193 0.000 0.890 94 G HN 0.102 nan 8.290 nan 0.000 0.476 95 F N 0.463 120.412 119.950 -0.002 0.000 2.477 95 F HA 0.363 4.889 4.527 -0.002 0.000 0.335 95 F C 0.032 175.813 175.800 -0.031 0.000 1.130 95 F CA -0.835 57.169 58.000 0.006 0.000 0.948 95 F CB 2.325 41.378 39.000 0.088 0.000 1.154 95 F HN -0.016 nan 8.300 nan 0.000 0.439 96 L N 5.704 126.989 121.223 0.103 0.000 2.389 96 L HA 0.211 4.550 4.340 -0.001 0.000 0.265 96 L C -0.402 176.414 176.870 -0.090 0.000 1.167 96 L CA -0.411 54.393 54.840 -0.060 0.000 1.045 96 L CB 0.174 42.125 42.059 -0.181 0.000 1.351 96 L HN 0.445 nan 8.230 nan 0.000 0.419 97 L N 3.958 125.180 121.223 -0.001 0.000 2.312 97 L HA 0.429 4.768 4.340 -0.001 0.000 0.287 97 L C -0.158 176.715 176.870 0.006 0.000 1.091 97 L CA 0.387 55.215 54.840 -0.020 0.000 0.846 97 L CB 0.326 42.438 42.059 0.087 0.000 1.219 97 L HN 0.437 nan 8.230 nan 0.000 0.439 98 M N 5.186 124.740 119.600 -0.078 0.000 2.528 98 M HA 0.621 5.100 4.480 -0.001 0.000 0.318 98 M C -0.647 175.706 176.300 0.087 0.000 1.195 98 M CA -0.501 54.747 55.300 -0.086 0.000 1.000 98 M CB 1.636 34.095 32.600 -0.235 0.000 1.615 98 M HN 0.594 nan 8.290 nan 0.000 0.469 99 F N -2.296 117.662 119.950 0.014 0.000 2.726 99 F HA 0.685 5.212 4.527 -0.001 0.000 0.324 99 F C -1.287 174.552 175.800 0.065 0.000 1.140 99 F CA -1.288 56.743 58.000 0.051 0.000 0.964 99 F CB 0.928 40.012 39.000 0.141 0.000 1.399 99 F HN 0.332 nan 8.300 nan 0.000 0.491 100 D N 1.190 121.739 120.400 0.247 0.000 2.303 100 D HA 0.322 4.961 4.640 -0.001 0.000 0.236 100 D C 0.675 177.125 176.300 0.251 0.000 1.068 100 D CA -0.268 53.799 54.000 0.112 0.000 0.830 100 D CB 1.879 42.740 40.800 0.102 0.000 1.109 100 D HN 0.739 nan 8.370 nan 0.000 0.496 101 L N 2.427 123.709 121.223 0.099 0.000 2.191 101 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 101 L C 2.093 179.045 176.870 0.137 0.000 1.103 101 L CA 1.357 56.299 54.840 0.169 0.000 0.769 101 L CB -0.187 41.916 42.059 0.074 0.000 0.908 101 L HN 0.520 nan 8.230 nan 0.000 0.438 102 T N -5.275 109.339 114.554 0.100 0.000 3.188 102 T HA 0.035 4.384 4.350 -0.001 0.000 0.250 102 T C 0.689 175.442 174.700 0.089 0.000 1.077 102 T CA 0.106 62.252 62.100 0.076 0.000 0.967 102 T CB 0.143 69.041 68.868 0.050 0.000 1.006 102 T HN 0.096 nan 8.240 nan 0.000 0.552 103 S N 0.621 116.401 115.700 0.133 0.000 2.381 103 S HA 0.287 4.756 4.470 -0.001 0.000 0.193 103 S C 0.741 175.445 174.600 0.174 0.000 1.287 103 S CA -0.613 57.666 58.200 0.131 0.000 1.199 103 S CB 1.157 64.428 63.200 0.117 0.000 1.214 103 S HN 0.232 nan 8.310 nan 0.000 0.444 104 Q N 2.191 122.074 119.800 0.138 0.000 2.197 104 Q HA -0.235 4.104 4.340 -0.001 0.000 0.211 104 Q C 1.781 177.884 176.000 0.172 0.000 0.993 104 Q CA 2.566 58.460 55.803 0.152 0.000 0.883 104 Q CB -0.195 28.599 28.738 0.095 0.000 0.916 104 Q HN 0.779 nan 8.270 nan 0.000 0.418 105 Q N -0.657 119.214 119.800 0.118 0.000 2.079 105 Q HA -0.105 4.234 4.340 -0.001 0.000 0.200 105 Q C 2.024 178.073 176.000 0.081 0.000 0.974 105 Q CA 2.065 57.918 55.803 0.084 0.000 0.840 105 Q CB -0.516 28.256 28.738 0.057 0.000 0.898 105 Q HN 0.544 nan 8.270 nan 0.000 0.430 106 S N -0.798 114.976 115.700 0.123 0.000 2.402 106 S HA -0.135 4.334 4.470 -0.001 0.000 0.229 106 S C 1.858 176.544 174.600 0.144 0.000 1.021 106 S CA 0.843 59.123 58.200 0.134 0.000 0.974 106 S CB -0.745 62.562 63.200 0.178 0.000 0.800 106 S HN 0.477 nan 8.310 nan 0.000 0.484 107 F N 3.065 123.020 119.950 0.008 0.000 2.051 107 F HA 0.043 4.569 4.527 -0.002 0.000 0.296 107 F C 1.973 177.657 175.800 -0.193 0.000 1.122 107 F CA 1.400 59.225 58.000 -0.292 0.000 1.201 107 F CB -0.614 38.148 39.000 -0.398 0.000 0.978 107 F HN 0.135 nan 8.300 nan 0.000 0.472 108 L N 0.428 121.484 121.223 -0.278 0.000 2.043 108 L HA -0.320 4.020 4.340 -0.001 0.000 0.212 108 L C 2.219 178.930 176.870 -0.264 0.000 1.075 108 L CA 2.120 56.774 54.840 -0.310 0.000 0.752 108 L CB -1.271 40.759 42.059 -0.048 0.000 0.891 108 L HN 0.349 nan 8.230 nan 0.000 0.432 109 N N -0.439 118.171 118.700 -0.150 0.000 2.120 109 N HA -0.156 4.583 4.740 -0.001 0.000 0.188 109 N C 1.889 177.358 175.510 -0.068 0.000 1.024 109 N CA 0.968 53.971 53.050 -0.077 0.000 0.852 109 N CB 0.014 38.477 38.487 -0.040 0.000 1.003 109 N HN 0.079 nan 8.380 nan 0.000 0.424 110 V N 1.389 121.213 119.914 -0.150 0.000 2.407 110 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 110 V C 2.379 178.424 176.094 -0.082 0.000 1.055 110 V CA 1.463 63.710 62.300 -0.088 0.000 1.049 110 V CB -0.476 31.281 31.823 -0.109 0.000 0.662 110 V HN 0.313 nan 8.190 nan 0.000 0.455 111 R N 0.217 120.523 120.500 -0.324 0.000 2.115 111 R HA -0.118 4.221 4.340 -0.001 0.000 0.226 111 R C 1.998 178.249 176.300 -0.082 0.000 1.100 111 R CA 1.515 57.457 56.100 -0.263 0.000 0.980 111 R CB -0.148 29.852 30.300 -0.500 0.000 0.875 111 R HN 0.535 nan 8.270 nan 0.000 0.445 112 N N -0.413 118.252 118.700 -0.058 0.000 2.396 112 N HA -0.157 4.582 4.740 -0.001 0.000 0.180 112 N C 1.027 176.572 175.510 0.059 0.000 1.028 112 N CA 0.847 53.900 53.050 0.004 0.000 0.893 112 N CB -0.338 38.153 38.487 0.005 0.000 0.967 112 N HN 0.350 nan 8.380 nan 0.000 0.440 113 W N 1.304 122.543 121.300 -0.102 0.000 2.441 113 W HA 0.124 4.783 4.660 -0.001 0.000 0.302 113 W C 1.930 178.393 176.519 -0.093 0.000 1.191 113 W CA 0.794 58.088 57.345 -0.085 0.000 1.327 113 W CB -0.179 29.228 29.460 -0.088 0.000 1.128 113 W HN -0.104 nan 8.180 nan 0.000 0.522 114 M N 0.543 120.067 119.600 -0.127 0.000 2.296 114 M HA -0.158 4.321 4.480 -0.001 0.000 0.265 114 M C 2.326 178.493 176.300 -0.221 0.000 1.064 114 M CA 1.817 56.864 55.300 -0.421 0.000 1.109 114 M CB -0.618 31.607 32.600 -0.625 0.000 1.396 114 M HN 0.133 nan 8.290 nan 0.000 0.430 115 S N -0.172 115.510 115.700 -0.030 0.000 2.515 115 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 115 S C 1.636 176.218 174.600 -0.030 0.000 0.987 115 S CA 0.855 59.101 58.200 0.077 0.000 0.936 115 S CB -0.198 63.043 63.200 0.068 0.000 0.766 115 S HN 0.579 nan 8.310 nan 0.000 0.528 116 Q N -0.085 119.628 119.800 -0.145 0.000 2.396 116 Q HA 0.370 4.709 4.340 -0.001 0.000 0.209 116 Q C -0.098 175.765 176.000 -0.227 0.000 0.906 116 Q CA -0.165 55.536 55.803 -0.170 0.000 0.927 116 Q CB 0.183 28.803 28.738 -0.196 0.000 1.069 116 Q HN 0.517 nan 8.270 nan 0.000 0.523 117 L N 2.290 123.320 121.223 -0.323 0.000 2.499 117 L HA -0.018 4.321 4.340 -0.001 0.000 0.273 117 L C 0.130 176.907 176.870 -0.155 0.000 1.195 117 L CA -0.046 54.599 54.840 -0.325 0.000 0.882 117 L CB 0.306 42.116 42.059 -0.415 0.000 1.133 117 L HN 0.030 nan 8.230 nan 0.000 0.483 118 Q N 2.458 122.178 119.800 -0.132 0.000 2.267 118 Q HA 0.433 4.772 4.340 -0.001 0.000 0.255 118 Q C -0.195 175.773 176.000 -0.053 0.000 0.923 118 Q CA -0.157 55.601 55.803 -0.075 0.000 0.925 118 Q CB 1.712 30.409 28.738 -0.069 0.000 1.195 118 Q HN 0.642 nan 8.270 nan 0.000 0.417 119 A N 4.199 127.004 122.820 -0.025 0.000 2.401 119 A HA 0.423 4.742 4.320 -0.001 0.000 0.259 119 A C -0.145 177.432 177.584 -0.010 0.000 1.103 119 A CA -0.332 51.700 52.037 -0.009 0.000 0.789 119 A CB 0.209 19.217 19.000 0.013 0.000 1.035 119 A HN 0.802 nan 8.150 nan 0.000 0.491 120 N N 0.210 118.904 118.700 -0.012 0.000 3.124 120 N HA 0.596 5.335 4.740 -0.001 0.000 0.350 120 N C -0.027 175.491 175.510 0.013 0.000 1.411 120 N CA -0.106 52.941 53.050 -0.006 0.000 0.729 120 N CB 0.710 39.186 38.487 -0.019 0.000 1.379 120 N HN 0.745 nan 8.380 nan 0.000 0.599 121 A N 0.246 123.077 122.820 0.018 0.000 2.488 121 A HA 0.024 4.343 4.320 -0.001 0.000 0.249 121 A C 0.901 178.525 177.584 0.066 0.000 1.083 121 A CA -0.050 52.017 52.037 0.049 0.000 0.768 121 A CB -0.533 18.491 19.000 0.040 0.000 1.017 121 A HN 0.738 nan 8.150 nan 0.000 0.496 122 Y N 2.136 122.429 120.300 -0.011 0.000 2.096 122 Y HA -0.326 4.223 4.550 -0.002 0.000 0.278 122 Y C 2.266 178.156 175.900 -0.017 0.000 1.192 122 Y CA 2.672 60.764 58.100 -0.012 0.000 1.143 122 Y CB -0.268 38.187 38.460 -0.007 0.000 0.963 122 Y HN 0.619 nan 8.280 nan 0.000 0.505 123 c N 0.502 119.181 118.600 0.132 0.000 2.576 123 c HA 0.079 4.648 4.570 -0.001 0.000 0.267 123 c C 2.133 176.209 174.090 -0.024 0.000 1.364 123 c CA 1.079 57.443 56.329 0.058 0.000 1.723 123 c CB -1.489 41.089 42.510 0.115 0.000 1.778 123 c HN 0.669 nan 8.230 nan 0.000 0.572 124 E N 0.503 120.675 120.200 -0.047 0.000 2.474 124 E HA 0.190 4.539 4.350 -0.001 0.000 0.215 124 E C 0.347 176.894 176.600 -0.090 0.000 0.867 124 E CA 0.094 56.465 56.400 -0.049 0.000 1.135 124 E CB -0.154 29.534 29.700 -0.018 0.000 1.147 124 E HN 0.487 nan 8.360 nan 0.000 0.534 125 N N 2.920 121.544 118.700 -0.128 0.000 2.479 125 N HA 0.097 4.836 4.740 -0.001 0.000 0.257 125 N C -2.215 173.158 175.510 -0.229 0.000 1.232 125 N CA -0.552 52.399 53.050 -0.164 0.000 0.920 125 N CB 0.460 38.846 38.487 -0.169 0.000 1.105 125 N HN 0.192 nan 8.380 nan 0.000 0.444 126 P HA 0.245 nan 4.420 nan 0.000 0.279 126 P C -0.686 176.390 177.300 -0.373 0.000 1.282 126 P CA -0.292 62.554 63.100 -0.424 0.000 0.788 126 P CB 1.082 32.280 31.700 -0.837 0.000 1.139 127 D N -0.486 119.713 120.400 -0.334 0.000 2.268 127 D HA 0.533 5.172 4.640 -0.001 0.000 0.249 127 D C -0.042 176.167 176.300 -0.151 0.000 1.008 127 D CA -0.129 53.752 54.000 -0.199 0.000 0.939 127 D CB 1.453 42.174 40.800 -0.130 0.000 1.170 127 D HN 0.240 nan 8.370 nan 0.000 0.468 128 I N 0.558 121.127 120.570 -0.002 0.000 2.647 128 I HA 0.310 4.480 4.170 -0.001 0.000 0.295 128 I C -0.750 175.448 176.117 0.135 0.000 1.078 128 I CA -1.008 60.373 61.300 0.133 0.000 1.048 128 I CB 2.583 40.714 38.000 0.218 0.000 1.239 128 I HN -0.098 nan 8.210 nan 0.000 0.421 129 V N 5.718 125.719 119.914 0.145 0.000 2.443 129 V HA 0.304 4.423 4.120 -0.001 0.000 0.293 129 V C -0.401 175.798 176.094 0.175 0.000 1.021 129 V CA -0.589 61.803 62.300 0.154 0.000 0.848 129 V CB 2.011 33.877 31.823 0.071 0.000 0.998 129 V HN 0.425 nan 8.190 nan 0.000 0.424 130 L N 7.150 128.545 121.223 0.286 0.000 2.397 130 L HA 0.589 4.928 4.340 -0.001 0.000 0.271 130 L C -0.529 176.551 176.870 0.351 0.000 1.148 130 L CA 0.675 55.746 54.840 0.384 0.000 0.825 130 L CB 0.701 43.078 42.059 0.530 0.000 1.117 130 L HN 0.559 nan 8.230 nan 0.000 0.456 131 I N 4.133 124.832 120.570 0.215 0.000 2.571 131 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 131 I C 0.122 175.903 176.117 -0.560 0.000 1.134 131 I CA -0.445 60.778 61.300 -0.128 0.000 1.052 131 I CB 1.916 39.764 38.000 -0.252 0.000 1.237 131 I HN 0.720 nan 8.210 nan 0.000 0.435 132 G N 4.082 112.477 108.800 -0.676 0.000 2.448 132 G HA2 0.218 4.177 3.960 -0.001 0.000 0.309 132 G HA3 0.218 4.177 3.960 -0.001 0.000 0.309 132 G C -0.301 174.319 174.900 -0.466 0.000 1.027 132 G CA -0.201 44.291 45.100 -1.013 0.000 1.104 132 G HN 0.527 nan 8.290 nan 0.000 0.428 133 N N 1.275 119.725 118.700 -0.416 0.000 2.347 133 N HA 0.205 4.944 4.740 -0.001 0.000 0.253 133 N C 0.855 176.306 175.510 -0.098 0.000 1.274 133 N CA -0.303 52.643 53.050 -0.172 0.000 0.941 133 N CB 0.410 38.824 38.487 -0.121 0.000 1.200 133 N HN 0.458 nan 8.380 nan 0.000 0.514 134 K N -1.187 119.195 120.400 -0.030 0.000 3.230 134 K HA -0.175 4.144 4.320 -0.001 0.000 0.285 134 K C 0.187 176.786 176.600 -0.003 0.000 1.196 134 K CA 0.761 57.043 56.287 -0.007 0.000 0.838 134 K CB -2.161 30.338 32.500 -0.002 0.000 1.262 134 K HN 0.557 nan 8.250 nan 0.000 0.492 135 A N 1.445 124.261 122.820 -0.006 0.000 2.216 135 A HA -0.137 4.182 4.320 -0.001 0.000 0.214 135 A C 1.557 179.148 177.584 0.012 0.000 1.160 135 A CA 1.447 53.487 52.037 0.004 0.000 0.725 135 A CB -0.222 18.778 19.000 0.000 0.000 0.784 135 A HN 0.515 nan 8.150 nan 0.000 0.472 136 D N -0.698 119.709 120.400 0.011 0.000 2.328 136 D HA 0.086 4.726 4.640 -0.001 0.000 0.221 136 D C 0.149 176.455 176.300 0.011 0.000 1.072 136 D CA 0.085 54.092 54.000 0.011 0.000 0.850 136 D CB -0.029 40.777 40.800 0.010 0.000 0.922 136 D HN 0.426 nan 8.370 nan 0.000 0.516 137 L N 1.033 122.264 121.223 0.013 0.000 2.581 137 L HA 0.264 4.603 4.340 -0.001 0.000 0.241 137 L C -1.880 175.001 176.870 0.017 0.000 1.265 137 L CA -1.579 53.270 54.840 0.014 0.000 0.954 137 L CB 1.758 43.825 42.059 0.014 0.000 1.269 137 L HN -0.291 nan 8.230 nan 0.000 0.475 138 P HA -0.127 nan 4.420 nan 0.000 0.217 138 P C 0.775 178.086 177.300 0.017 0.000 1.150 138 P CA 1.074 64.185 63.100 0.018 0.000 0.832 138 P CB 0.284 31.993 31.700 0.015 0.000 0.787 139 D N -0.935 119.474 120.400 0.015 0.000 2.371 139 D HA -0.087 4.552 4.640 -0.001 0.000 0.221 139 D C 1.356 177.665 176.300 0.016 0.000 0.986 139 D CA 0.914 54.922 54.000 0.014 0.000 0.899 139 D CB -0.035 40.772 40.800 0.011 0.000 0.902 139 D HN 0.379 nan 8.370 nan 0.000 0.530 140 Q N -0.415 119.397 119.800 0.020 0.000 2.189 140 Q HA 0.126 4.466 4.340 -0.001 0.000 0.223 140 Q C 0.196 176.215 176.000 0.032 0.000 0.828 140 Q CA -0.445 55.372 55.803 0.024 0.000 0.967 140 Q CB 0.911 29.663 28.738 0.023 0.000 1.139 140 Q HN -0.112 nan 8.270 nan 0.000 0.497 141 R N 1.888 122.407 120.500 0.032 0.000 2.549 141 R HA -0.130 4.209 4.340 -0.001 0.000 0.336 141 R C 0.241 176.563 176.300 0.038 0.000 0.891 141 R CA 0.920 57.044 56.100 0.040 0.000 1.102 141 R CB 0.044 30.364 30.300 0.034 0.000 0.899 141 R HN 0.213 nan 8.270 nan 0.000 0.407 142 E N 2.233 122.464 120.200 0.051 0.000 2.490 142 E HA 0.082 4.431 4.350 -0.001 0.000 0.209 142 E C -0.551 176.064 176.600 0.026 0.000 0.971 142 E CA -0.002 56.423 56.400 0.042 0.000 0.988 142 E CB 0.908 30.641 29.700 0.056 0.000 1.029 142 E HN 0.256 nan 8.360 nan 0.000 0.496 143 V N 2.857 122.791 119.914 0.034 0.000 2.347 143 V HA 0.127 4.246 4.120 -0.001 0.000 0.280 143 V C -0.128 175.923 176.094 -0.071 0.000 1.021 143 V CA -0.967 61.308 62.300 -0.040 0.000 0.847 143 V CB 0.973 32.837 31.823 0.068 0.000 0.990 143 V HN 0.138 nan 8.190 nan 0.000 0.444 144 N N 3.700 122.313 118.700 -0.144 0.000 2.447 144 N HA -0.029 4.710 4.740 -0.001 0.000 0.263 144 N C 1.135 176.565 175.510 -0.133 0.000 1.226 144 N CA 0.489 53.470 53.050 -0.114 0.000 0.906 144 N CB 0.825 39.240 38.487 -0.119 0.000 1.060 144 N HN 0.785 nan 8.380 nan 0.000 0.468 145 E N 3.537 123.709 120.200 -0.047 0.000 2.038 145 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 145 E C 1.560 178.105 176.600 -0.092 0.000 1.000 145 E CA 0.957 57.352 56.400 -0.009 0.000 0.803 145 E CB 0.015 29.749 29.700 0.057 0.000 0.750 145 E HN 0.645 nan 8.360 nan 0.000 0.448 146 R N 0.525 120.979 120.500 -0.078 0.000 2.103 146 R HA -0.256 4.083 4.340 -0.001 0.000 0.242 146 R C 2.531 178.754 176.300 -0.129 0.000 1.142 146 R CA 2.165 58.214 56.100 -0.084 0.000 0.960 146 R CB -0.294 29.974 30.300 -0.054 0.000 0.858 146 R HN 0.317 nan 8.270 nan 0.000 0.439 147 Q N -0.516 119.181 119.800 -0.172 0.000 2.135 147 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 147 Q C 1.760 177.598 176.000 -0.270 0.000 0.981 147 Q CA 1.851 57.528 55.803 -0.211 0.000 0.856 147 Q CB -0.072 28.482 28.738 -0.308 0.000 0.902 147 Q HN 0.470 nan 8.270 nan 0.000 0.425 148 A N 1.146 123.714 122.820 -0.419 0.000 1.874 148 A HA -0.137 4.182 4.320 -0.001 0.000 0.214 148 A C 2.114 179.409 177.584 -0.481 0.000 1.189 148 A CA 1.125 52.905 52.037 -0.429 0.000 0.615 148 A CB -0.662 18.082 19.000 -0.427 0.000 0.830 148 A HN 0.431 nan 8.150 nan 0.000 0.443 149 R N 0.211 120.392 120.500 -0.532 0.000 2.117 149 R HA -0.214 4.125 4.340 -0.001 0.000 0.243 149 R C 1.729 177.947 176.300 -0.135 0.000 1.143 149 R CA 2.083 57.979 56.100 -0.339 0.000 0.968 149 R CB -0.338 29.861 30.300 -0.169 0.000 0.863 149 R HN 0.665 nan 8.270 nan 0.000 0.444 150 E N 0.195 120.339 120.200 -0.093 0.000 2.208 150 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 150 E C 1.895 178.511 176.600 0.025 0.000 0.988 150 E CA 0.842 57.227 56.400 -0.025 0.000 0.828 150 E CB -0.027 29.662 29.700 -0.019 0.000 0.763 150 E HN 0.217 nan 8.360 nan 0.000 0.478 151 L N 0.764 122.027 121.223 0.067 0.000 2.027 151 L HA -0.074 4.265 4.340 -0.001 0.000 0.206 151 L C 2.174 179.169 176.870 0.208 0.000 1.074 151 L CA 1.943 56.885 54.840 0.170 0.000 0.745 151 L CB -0.625 41.573 42.059 0.231 0.000 0.898 151 L HN 0.026 nan 8.230 nan 0.000 0.433 152 A N -0.524 122.370 122.820 0.123 0.000 1.883 152 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 152 A C 2.158 179.827 177.584 0.141 0.000 1.186 152 A CA 2.067 54.201 52.037 0.161 0.000 0.624 152 A CB -0.805 18.269 19.000 0.124 0.000 0.822 152 A HN 0.624 nan 8.150 nan 0.000 0.444 153 E N -0.611 119.632 120.200 0.071 0.000 2.153 153 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 153 E C 2.037 178.648 176.600 0.020 0.000 0.988 153 E CA 1.326 57.752 56.400 0.043 0.000 0.811 153 E CB -0.104 29.603 29.700 0.012 0.000 0.746 153 E HN 0.681 nan 8.360 nan 0.000 0.466 154 K N 0.196 120.598 120.400 0.004 0.000 1.985 154 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 154 K C 1.414 177.884 176.600 -0.218 0.000 1.047 154 K CA 1.424 57.621 56.287 -0.151 0.000 0.932 154 K CB -0.077 32.278 32.500 -0.243 0.000 0.716 154 K HN 0.138 nan 8.250 nan 0.000 0.439 155 Y N -0.270 120.052 120.300 0.037 0.000 2.490 155 Y HA 0.185 4.735 4.550 -0.001 0.000 0.281 155 Y C 0.995 176.926 175.900 0.050 0.000 1.174 155 Y CA 0.471 58.596 58.100 0.042 0.000 1.295 155 Y CB 0.678 39.171 38.460 0.055 0.000 1.062 155 Y HN 0.384 nan 8.280 nan 0.000 0.522 156 G N 1.859 110.752 108.800 0.155 0.000 2.298 156 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.287 156 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.287 156 G C -0.121 174.864 174.900 0.142 0.000 1.075 156 G CA 0.451 45.623 45.100 0.122 0.000 0.960 156 G HN 0.514 nan 8.290 nan 0.000 0.502 157 I N -3.420 117.252 120.570 0.171 0.000 2.828 157 I HA 0.787 4.957 4.170 -0.001 0.000 0.302 157 I C -2.312 173.925 176.117 0.200 0.000 1.101 157 I CA -3.331 58.074 61.300 0.175 0.000 1.031 157 I CB 1.881 39.995 38.000 0.191 0.000 1.231 157 I HN -0.107 nan 8.210 nan 0.000 0.427 158 P HA 0.098 nan 4.420 nan 0.000 0.270 158 P C -1.671 175.858 177.300 0.381 0.000 1.227 158 P CA 0.421 63.685 63.100 0.272 0.000 0.788 158 P CB 0.142 32.049 31.700 0.345 0.000 0.926 159 Y N 0.802 121.207 120.300 0.174 0.000 2.504 159 Y HA 0.642 5.192 4.550 -0.001 0.000 0.344 159 Y C -1.844 174.092 175.900 0.061 0.000 1.023 159 Y CA -1.069 57.151 58.100 0.200 0.000 1.020 159 Y CB 1.190 39.730 38.460 0.133 0.000 1.282 159 Y HN 0.199 nan 8.280 nan 0.000 0.454 160 F N 2.996 122.586 119.950 -0.599 0.000 2.591 160 F HA 0.461 4.987 4.527 -0.001 0.000 0.309 160 F C -0.746 174.652 175.800 -0.670 0.000 1.098 160 F CA -0.944 56.760 58.000 -0.494 0.000 0.937 160 F CB 2.328 41.210 39.000 -0.196 0.000 1.250 160 F HN 0.398 nan 8.300 nan 0.000 0.447 161 E N 1.506 121.538 120.200 -0.279 0.000 2.151 161 E HA 0.540 4.890 4.350 -0.001 0.000 0.275 161 E C -0.809 175.769 176.600 -0.036 0.000 0.936 161 E CA -0.662 55.623 56.400 -0.192 0.000 0.777 161 E CB 2.092 31.720 29.700 -0.120 0.000 1.108 161 E HN 0.623 nan 8.360 nan 0.000 0.401 162 T N -0.785 113.751 114.554 -0.031 0.000 2.906 162 T HA 0.464 4.813 4.350 -0.001 0.000 0.295 162 T C -0.416 174.311 174.700 0.044 0.000 1.061 162 T CA -0.923 61.209 62.100 0.053 0.000 1.000 162 T CB 1.836 70.787 68.868 0.139 0.000 1.103 162 T HN 0.197 nan 8.240 nan 0.000 0.486 163 S N 0.431 116.168 115.700 0.062 0.000 2.566 163 S HA 0.587 5.057 4.470 -0.001 0.000 0.324 163 S C 1.221 175.858 174.600 0.061 0.000 1.081 163 S CA -0.262 57.967 58.200 0.048 0.000 1.105 163 S CB 0.456 63.672 63.200 0.027 0.000 0.981 163 S HN 1.069 nan 8.310 nan 0.000 0.464 164 A N 4.586 127.459 122.820 0.088 0.000 2.067 164 A HA 0.235 4.554 4.320 -0.001 0.000 0.219 164 A C 2.165 179.758 177.584 0.015 0.000 1.158 164 A CA 1.456 53.531 52.037 0.063 0.000 0.661 164 A CB -0.771 18.305 19.000 0.127 0.000 0.801 164 A HN 1.111 nan 8.150 nan 0.000 0.452 165 A N -0.962 121.866 122.820 0.014 0.000 1.929 165 A HA -0.008 4.312 4.320 -0.001 0.000 0.216 165 A C 2.194 179.776 177.584 -0.004 0.000 1.176 165 A CA 2.121 54.157 52.037 -0.003 0.000 0.628 165 A CB -0.670 18.328 19.000 -0.003 0.000 0.816 165 A HN 0.407 nan 8.150 nan 0.000 0.444 166 T N -2.243 112.312 114.554 0.002 0.000 3.040 166 T HA 0.395 4.744 4.350 -0.001 0.000 0.252 166 T C 1.491 176.190 174.700 -0.003 0.000 1.064 166 T CA 1.063 63.164 62.100 0.001 0.000 1.110 166 T CB 0.417 69.290 68.868 0.008 0.000 0.921 166 T HN 1.374 nan 8.240 nan 0.000 0.480 167 G N 1.576 110.372 108.800 -0.008 0.000 2.194 167 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 167 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 167 G C 0.110 175.010 174.900 0.001 0.000 0.987 167 G CA 0.100 45.186 45.100 -0.023 0.000 0.635 167 G HN 0.635 nan 8.290 nan 0.000 0.520 168 Q N 0.782 120.595 119.800 0.021 0.000 2.320 168 Q HA 0.159 4.498 4.340 -0.001 0.000 0.311 168 Q C 1.022 177.064 176.000 0.070 0.000 1.083 168 Q CA 0.866 56.694 55.803 0.043 0.000 1.001 168 Q CB -0.082 28.680 28.738 0.040 0.000 1.074 168 Q HN 0.399 nan 8.270 nan 0.000 0.379 169 N N 1.894 120.648 118.700 0.089 0.000 2.713 169 N HA -0.228 4.512 4.740 -0.001 0.000 0.251 169 N C 0.395 175.948 175.510 0.071 0.000 1.117 169 N CA 0.974 54.103 53.050 0.132 0.000 0.770 169 N CB -1.421 37.223 38.487 0.260 0.000 1.137 169 N HN 0.425 nan 8.380 nan 0.000 0.566 170 V N 0.213 120.149 119.914 0.038 0.000 2.255 170 V HA -0.182 3.937 4.120 -0.001 0.000 0.243 170 V C 2.321 178.383 176.094 -0.053 0.000 1.038 170 V CA 2.250 64.518 62.300 -0.053 0.000 1.008 170 V CB -0.363 31.278 31.823 -0.304 0.000 0.645 170 V HN 0.400 nan 8.190 nan 0.000 0.449 171 E N 0.481 120.700 120.200 0.032 0.000 2.021 171 E HA -0.288 4.061 4.350 -0.001 0.000 0.200 171 E C 2.283 178.879 176.600 -0.006 0.000 1.015 171 E CA 1.868 58.344 56.400 0.127 0.000 0.824 171 E CB -0.145 29.626 29.700 0.118 0.000 0.762 171 E HN 0.492 nan 8.360 nan 0.000 0.454 172 K N 0.109 120.492 120.400 -0.029 0.000 2.077 172 K HA -0.222 4.097 4.320 -0.001 0.000 0.213 172 K C 2.469 178.817 176.600 -0.420 0.000 1.051 172 K CA 1.533 57.768 56.287 -0.087 0.000 0.929 172 K CB -0.407 32.143 32.500 0.083 0.000 0.715 172 K HN 0.031 nan 8.250 nan 0.000 0.451 173 S N 0.327 115.637 115.700 -0.650 0.000 2.374 173 S HA -0.130 4.339 4.470 -0.001 0.000 0.227 173 S C 1.918 176.242 174.600 -0.460 0.000 1.037 173 S CA 1.383 59.030 58.200 -0.922 0.000 1.024 173 S CB -0.064 62.874 63.200 -0.436 0.000 0.861 173 S HN 0.125 nan 8.310 nan 0.000 0.456 174 V N 1.047 120.781 119.914 -0.300 0.000 2.649 174 V HA 0.018 4.137 4.120 -0.001 0.000 0.248 174 V C 2.122 178.098 176.094 -0.197 0.000 1.054 174 V CA 1.298 63.419 62.300 -0.298 0.000 1.073 174 V CB -0.591 30.843 31.823 -0.649 0.000 0.699 174 V HN 0.452 nan 8.190 nan 0.000 0.463 175 E N -0.006 120.113 120.200 -0.135 0.000 2.347 175 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 175 E C 2.133 178.706 176.600 -0.046 0.000 1.008 175 E CA 1.319 57.689 56.400 -0.050 0.000 0.852 175 E CB -0.029 29.674 29.700 0.004 0.000 0.783 175 E HN 0.550 nan 8.360 nan 0.000 0.505 176 T N 0.888 115.388 114.554 -0.089 0.000 2.894 176 T HA -0.056 4.293 4.350 -0.001 0.000 0.258 176 T C 1.729 176.420 174.700 -0.014 0.000 1.043 176 T CA 0.286 62.375 62.100 -0.017 0.000 1.141 176 T CB -0.042 68.827 68.868 0.001 0.000 0.873 176 T HN 0.044 nan 8.240 nan 0.000 0.449 177 L N 1.364 122.549 121.223 -0.063 0.000 2.017 177 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 177 L C 2.178 179.019 176.870 -0.048 0.000 1.073 177 L CA 1.451 56.264 54.840 -0.046 0.000 0.745 177 L CB -0.712 41.306 42.059 -0.068 0.000 0.894 177 L HN 0.175 nan 8.230 nan 0.000 0.432 178 L N -0.302 120.888 121.223 -0.056 0.000 2.046 178 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 178 L C 2.130 178.975 176.870 -0.041 0.000 1.077 178 L CA 2.329 57.140 54.840 -0.048 0.000 0.747 178 L CB -0.951 41.087 42.059 -0.035 0.000 0.896 178 L HN 0.524 nan 8.230 nan 0.000 0.432 179 D N -1.065 119.323 120.400 -0.021 0.000 2.149 179 D HA -0.229 4.410 4.640 -0.001 0.000 0.198 179 D C 2.184 178.479 176.300 -0.009 0.000 0.990 179 D CA 1.455 55.451 54.000 -0.007 0.000 0.839 179 D CB -0.106 40.704 40.800 0.018 0.000 0.948 179 D HN 0.452 nan 8.370 nan 0.000 0.460 180 L N -0.017 121.201 121.223 -0.008 0.000 1.989 180 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 180 L C 2.587 179.429 176.870 -0.045 0.000 1.071 180 L CA 0.957 55.789 54.840 -0.013 0.000 0.749 180 L CB -0.456 41.596 42.059 -0.011 0.000 0.890 180 L HN 0.199 nan 8.230 nan 0.000 0.431 181 I N -0.822 119.708 120.570 -0.066 0.000 2.163 181 I HA -0.335 3.835 4.170 -0.001 0.000 0.243 181 I C 2.587 178.642 176.117 -0.103 0.000 1.085 181 I CA 1.187 62.432 61.300 -0.093 0.000 1.347 181 I CB -0.196 37.746 38.000 -0.096 0.000 1.044 181 I HN 0.279 nan 8.210 nan 0.000 0.408 182 M N 0.115 119.650 119.600 -0.108 0.000 2.202 182 M HA -0.208 4.271 4.480 -0.001 0.000 0.262 182 M C 2.122 178.376 176.300 -0.077 0.000 1.063 182 M CA 1.615 56.835 55.300 -0.133 0.000 1.097 182 M CB -1.161 31.370 32.600 -0.115 0.000 1.382 182 M HN 0.192 nan 8.290 nan 0.000 0.413 183 K N -0.463 119.914 120.400 -0.037 0.000 2.155 183 K HA -0.083 4.236 4.320 -0.001 0.000 0.203 183 K C 2.038 178.652 176.600 0.023 0.000 1.052 183 K CA 0.682 56.970 56.287 0.001 0.000 0.948 183 K CB -0.058 32.456 32.500 0.024 0.000 0.728 183 K HN 0.186 nan 8.250 nan 0.000 0.448 184 R N 0.316 120.813 120.500 -0.004 0.000 2.328 184 R HA 0.027 4.367 4.340 -0.001 0.000 0.207 184 R C 1.833 178.147 176.300 0.024 0.000 1.056 184 R CA 0.799 56.905 56.100 0.010 0.000 1.016 184 R CB 0.188 30.433 30.300 -0.092 0.000 0.872 184 R HN 0.160 nan 8.270 nan 0.000 0.471 185 M N -1.733 117.863 119.600 -0.008 0.000 2.718 185 M HA 0.039 4.518 4.480 -0.001 0.000 0.259 185 M C 1.579 177.892 176.300 0.022 0.000 1.240 185 M CA 0.736 56.033 55.300 -0.004 0.000 1.210 185 M CB -0.082 32.480 32.600 -0.063 0.000 1.281 185 M HN 0.033 nan 8.290 nan 0.000 0.515 186 E N 1.104 121.311 120.200 0.013 0.000 2.233 186 E HA -0.245 4.104 4.350 -0.001 0.000 0.199 186 E C 1.868 178.489 176.600 0.036 0.000 1.004 186 E CA 1.359 57.775 56.400 0.027 0.000 0.819 186 E CB 0.026 29.739 29.700 0.021 0.000 0.738 186 E HN 0.317 nan 8.360 nan 0.000 0.478 187 K N -0.453 119.977 120.400 0.050 0.000 2.128 187 K HA -0.011 4.308 4.320 -0.001 0.000 0.202 187 K C 0.590 177.225 176.600 0.059 0.000 1.050 187 K CA 1.117 57.439 56.287 0.058 0.000 0.966 187 K CB 0.535 33.095 32.500 0.100 0.000 0.759 187 K HN 0.250 nan 8.250 nan 0.000 0.454 188 c N -0.034 118.611 118.600 0.074 0.000 3.498 188 c HA 0.507 5.076 4.570 -0.001 0.000 0.218 188 c C 0.312 174.436 174.090 0.057 0.000 1.284 188 c CA -1.757 54.613 56.329 0.068 0.000 1.343 188 c CB -1.103 41.468 42.510 0.102 0.000 1.825 188 c HN -0.044 nan 8.230 nan 0.000 0.518 189 V N 0.000 119.944 119.914 0.050 0.000 2.409 189 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 189 V CA 0.000 62.334 62.300 0.056 0.000 1.235 189 V CB 0.000 31.856 31.823 0.055 0.000 1.184 189 V HN 0.000 nan 8.190 nan 0.000 0.556