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 2bet_1_B DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 3 G C 0.000 174.933 174.900 0.055 0.000 0.946 3 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 4 M N 1.578 121.298 119.600 0.200 0.000 2.363 4 M HA 0.512 4.996 4.480 0.005 0.000 0.343 4 M C 0.413 176.748 176.300 0.060 0.000 1.165 4 M CA -0.953 54.411 55.300 0.107 0.000 1.046 4 M CB 1.873 34.511 32.600 0.063 0.000 1.648 4 M HN 0.630 nan 8.290 nan 0.000 0.452 5 R N 1.417 121.915 120.500 -0.004 0.000 2.357 5 R HA 0.613 4.956 4.340 0.005 0.000 0.296 5 R C -1.549 174.689 176.300 -0.103 0.000 1.052 5 R CA -0.266 55.785 56.100 -0.082 0.000 0.988 5 R CB 0.702 30.937 30.300 -0.108 0.000 1.025 5 R HN 0.554 nan 8.270 nan 0.000 0.469 6 V N 5.709 125.522 119.914 -0.169 0.000 2.524 6 V HA 0.262 4.385 4.120 0.005 0.000 0.297 6 V C -1.216 174.783 176.094 -0.159 0.000 1.035 6 V CA -0.867 61.387 62.300 -0.077 0.000 0.867 6 V CB 1.265 33.085 31.823 -0.006 0.000 1.004 6 V HN 0.682 nan 8.190 nan 0.000 0.426 7 Y N 5.032 125.370 120.300 0.064 0.000 2.336 7 Y HA 0.641 5.194 4.550 0.004 0.000 0.335 7 Y C 0.013 175.949 175.900 0.060 0.000 1.046 7 Y CA -0.371 57.765 58.100 0.060 0.000 1.198 7 Y CB 1.146 39.642 38.460 0.060 0.000 1.182 7 Y HN 0.469 nan 8.280 nan 0.000 0.502 8 L N 3.080 124.409 121.223 0.177 0.000 2.341 8 L HA 0.802 5.145 4.340 0.005 0.000 0.278 8 L C 0.334 177.273 176.870 0.115 0.000 1.005 8 L CA -0.343 54.563 54.840 0.110 0.000 0.818 8 L CB 2.029 44.119 42.059 0.051 0.000 1.259 8 L HN 0.777 nan 8.230 nan 0.000 0.418 9 G N 1.517 110.377 108.800 0.100 0.000 2.519 9 G HA2 0.898 4.861 3.960 0.005 0.000 0.307 9 G HA3 0.898 4.861 3.960 0.005 0.000 0.307 9 G C -1.730 173.199 174.900 0.048 0.000 1.266 9 G CA -0.441 44.728 45.100 0.115 0.000 0.970 9 G HN 0.819 nan 8.290 nan 0.000 0.481 10 A N 1.223 124.022 122.820 -0.034 0.000 2.582 10 A HA 0.642 4.966 4.320 0.005 0.000 0.297 10 A C -0.798 176.657 177.584 -0.216 0.000 1.059 10 A CA -0.533 51.463 52.037 -0.069 0.000 0.705 10 A CB 1.434 20.405 19.000 -0.048 0.000 1.279 10 A HN 0.936 nan 8.150 nan 0.000 0.404 11 D N 0.458 120.820 120.400 -0.063 0.000 2.507 11 D HA 0.182 4.825 4.640 0.005 0.000 0.280 11 D C 1.429 177.651 176.300 -0.131 0.000 1.219 11 D CA 0.345 54.291 54.000 -0.091 0.000 1.085 11 D CB -0.166 40.627 40.800 -0.013 0.000 1.134 11 D HN 0.740 nan 8.370 nan 0.000 0.583 12 H N -1.286 117.764 119.070 -0.034 0.000 2.387 12 H HA -0.088 4.465 4.556 -0.006 0.000 0.299 12 H C 1.576 177.011 175.328 0.177 0.000 1.099 12 H CA 1.633 57.634 56.048 -0.078 0.000 1.315 12 H CB -0.701 28.833 29.762 -0.379 0.000 1.380 12 H HN 0.442 nan 8.280 nan 0.000 0.513 13 A N 1.070 123.768 122.820 -0.204 0.000 2.015 13 A HA 0.052 4.375 4.320 0.005 0.000 0.219 13 A C 2.559 180.173 177.584 0.050 0.000 1.163 13 A CA 1.219 53.266 52.037 0.017 0.000 0.646 13 A CB -0.683 18.256 19.000 -0.102 0.000 0.806 13 A HN 0.610 nan 8.150 nan 0.000 0.448 14 G N -2.932 105.879 108.800 0.018 0.000 3.453 14 G HA2 0.217 4.181 3.960 0.005 0.000 0.263 14 G HA3 0.217 4.181 3.960 0.005 0.000 0.263 14 G C 0.928 175.866 174.900 0.063 0.000 1.060 14 G CA 0.513 45.629 45.100 0.027 0.000 0.793 14 G HN 0.441 nan 8.290 nan 0.000 0.532 15 Y N 1.486 121.800 120.300 0.022 0.000 2.114 15 Y HA -0.090 4.461 4.550 0.002 0.000 0.284 15 Y C 2.472 178.396 175.900 0.039 0.000 1.143 15 Y CA 1.900 60.020 58.100 0.032 0.000 1.135 15 Y CB 0.264 38.803 38.460 0.132 0.000 0.980 15 Y HN 0.168 nan 8.280 nan 0.000 0.499 16 E N 0.083 120.285 120.200 0.002 0.000 2.106 16 E HA -0.179 4.174 4.350 0.005 0.000 0.192 16 E C 2.188 178.706 176.600 -0.138 0.000 0.984 16 E CA 1.135 57.462 56.400 -0.121 0.000 0.806 16 E CB -0.613 29.098 29.700 0.018 0.000 0.750 16 E HN 0.480 nan 8.360 nan 0.000 0.458 17 L N 1.736 122.917 121.223 -0.071 0.000 2.093 17 L HA -0.129 4.214 4.340 0.005 0.000 0.208 17 L C 2.293 179.108 176.870 -0.091 0.000 1.085 17 L CA 1.768 56.571 54.840 -0.062 0.000 0.755 17 L CB -0.387 41.658 42.059 -0.024 0.000 0.904 17 L HN -0.037 nan 8.230 nan 0.000 0.435 18 K N -1.363 118.964 120.400 -0.122 0.000 2.097 18 K HA -0.190 4.133 4.320 0.005 0.000 0.206 18 K C 1.955 178.464 176.600 -0.152 0.000 1.049 18 K CA 1.303 57.517 56.287 -0.123 0.000 0.933 18 K CB -0.009 32.417 32.500 -0.123 0.000 0.717 18 K HN 0.371 nan 8.250 nan 0.000 0.442 19 Q N 0.487 120.138 119.800 -0.248 0.000 2.119 19 Q HA -0.100 4.243 4.340 0.005 0.000 0.201 19 Q C 2.067 178.003 176.000 -0.106 0.000 0.972 19 Q CA 1.330 57.005 55.803 -0.212 0.000 0.847 19 Q CB -0.104 28.450 28.738 -0.308 0.000 0.903 19 Q HN 0.368 nan 8.270 nan 0.000 0.433 20 R N -0.030 120.416 120.500 -0.091 0.000 2.115 20 R HA 0.037 4.380 4.340 0.005 0.000 0.226 20 R C 2.284 178.584 176.300 -0.001 0.000 1.100 20 R CA 0.757 56.832 56.100 -0.042 0.000 0.980 20 R CB -0.122 30.148 30.300 -0.050 0.000 0.875 20 R HN 0.210 nan 8.270 nan 0.000 0.445 21 I N 0.149 120.710 120.570 -0.016 0.000 2.406 21 I HA -0.200 3.973 4.170 0.005 0.000 0.249 21 I C 2.009 178.159 176.117 0.055 0.000 1.122 21 I CA 1.016 62.332 61.300 0.026 0.000 1.431 21 I CB -0.064 37.931 38.000 -0.008 0.000 1.087 21 I HN 0.083 nan 8.210 nan 0.000 0.424 22 I N 0.670 121.246 120.570 0.011 0.000 2.163 22 I HA -0.317 3.856 4.170 0.005 0.000 0.243 22 I C 2.603 178.735 176.117 0.026 0.000 1.085 22 I CA 1.595 62.901 61.300 0.010 0.000 1.347 22 I CB -0.298 37.692 38.000 -0.016 0.000 1.044 22 I HN 0.270 nan 8.210 nan 0.000 0.408 23 E N 0.010 120.226 120.200 0.027 0.000 2.106 23 E HA -0.310 4.044 4.350 0.005 0.000 0.192 23 E C 2.123 178.761 176.600 0.064 0.000 0.984 23 E CA 1.323 57.743 56.400 0.033 0.000 0.806 23 E CB -0.008 29.707 29.700 0.025 0.000 0.750 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 H N -0.090 118.980 119.070 0.000 0.000 2.395 24 H HA 0.011 4.571 4.556 0.007 0.000 0.299 24 H C 1.927 177.285 175.328 0.050 0.000 1.070 24 H CA 1.351 57.408 56.048 0.015 0.000 1.356 24 H CB 0.021 29.785 29.762 0.004 0.000 1.401 24 H HN 0.124 nan 8.280 nan 0.000 0.524 25 L N -0.034 121.223 121.223 0.056 0.000 2.156 25 L HA -0.094 4.249 4.340 0.005 0.000 0.208 25 L C 2.385 179.299 176.870 0.073 0.000 1.095 25 L CA 1.129 56.017 54.840 0.081 0.000 0.770 25 L CB -0.194 41.906 42.059 0.068 0.000 0.914 25 L HN 0.226 nan 8.230 nan 0.000 0.439 26 K N -0.210 120.200 120.400 0.015 0.000 2.057 26 K HA -0.186 4.137 4.320 0.005 0.000 0.207 26 K C 2.037 178.608 176.600 -0.049 0.000 1.049 26 K CA 1.284 57.565 56.287 -0.011 0.000 0.931 26 K CB -0.082 32.412 32.500 -0.010 0.000 0.714 26 K HN 0.369 nan 8.250 nan 0.000 0.440 27 Q N -0.158 119.599 119.800 -0.071 0.000 2.435 27 Q HA -0.050 4.293 4.340 0.005 0.000 0.207 27 Q C 1.027 176.946 176.000 -0.136 0.000 0.956 27 Q CA 1.296 57.043 55.803 -0.094 0.000 0.917 27 Q CB 0.317 29.006 28.738 -0.082 0.000 0.997 27 Q HN 0.389 nan 8.270 nan 0.000 0.497 28 T N -4.309 110.148 114.554 -0.161 0.000 3.134 28 T HA 0.391 4.744 4.350 0.005 0.000 0.260 28 T C 1.116 175.615 174.700 -0.336 0.000 1.027 28 T CA 0.242 62.236 62.100 -0.176 0.000 0.913 28 T CB 0.906 69.710 68.868 -0.106 0.000 1.046 28 T HN 0.316 nan 8.240 nan 0.000 0.553 29 G N 1.155 109.786 108.800 -0.282 0.000 2.157 29 G HA2 -0.199 3.764 3.960 0.005 0.000 0.239 29 G HA3 -0.199 3.764 3.960 0.005 0.000 0.239 29 G C -0.167 174.501 174.900 -0.387 0.000 0.982 29 G CA -0.067 44.837 45.100 -0.328 0.000 0.650 29 G HN 0.745 nan 8.290 nan 0.000 0.527 30 H N -0.313 118.719 119.070 -0.063 0.000 2.523 30 H HA 0.710 5.270 4.556 0.006 0.000 0.345 30 H C 0.136 175.430 175.328 -0.056 0.000 1.261 30 H CA -0.393 55.622 56.048 -0.055 0.000 1.343 30 H CB 1.166 30.899 29.762 -0.047 0.000 1.650 30 H HN 0.148 nan 8.280 nan 0.000 0.591 31 E N 2.407 122.652 120.200 0.075 0.000 2.489 31 E HA 0.213 4.567 4.350 0.005 0.000 0.232 31 E C -2.736 173.834 176.600 -0.051 0.000 0.990 31 E CA -2.191 54.205 56.400 -0.008 0.000 0.768 31 E CB 0.720 30.398 29.700 -0.036 0.000 1.270 31 E HN 0.388 nan 8.360 nan 0.000 0.423 32 P HA 0.247 nan 4.420 nan 0.000 0.280 32 P C -0.447 176.806 177.300 -0.080 0.000 1.244 32 P CA -0.112 62.955 63.100 -0.056 0.000 0.784 32 P CB 1.189 32.881 31.700 -0.014 0.000 0.913 33 I N 2.222 122.721 120.570 -0.119 0.000 2.466 33 I HA 0.254 4.428 4.170 0.005 0.000 0.289 33 I C 0.007 176.144 176.117 0.033 0.000 1.026 33 I CA -0.621 60.636 61.300 -0.070 0.000 1.078 33 I CB 1.980 39.870 38.000 -0.182 0.000 1.249 33 I HN 0.162 nan 8.210 nan 0.000 0.429 34 D N 5.063 125.500 120.400 0.061 0.000 2.347 34 D HA 0.243 4.886 4.640 0.005 0.000 0.235 34 D C 0.294 176.673 176.300 0.131 0.000 1.149 34 D CA -0.323 53.727 54.000 0.083 0.000 0.850 34 D CB 1.310 42.145 40.800 0.058 0.000 1.061 34 D HN 0.537 nan 8.370 nan 0.000 0.487 35 C N 3.065 122.464 119.300 0.165 0.000 2.697 35 C HA 0.591 5.054 4.460 0.005 0.000 0.267 35 C C 1.158 176.304 174.990 0.259 0.000 1.278 35 C CA 0.281 59.423 59.018 0.206 0.000 1.708 35 C CB -1.333 26.541 27.740 0.223 0.000 1.860 35 C HN 0.833 nan 8.230 nan 0.000 0.589 36 G N 0.242 109.138 108.800 0.160 0.000 2.570 36 G HA2 0.377 4.341 3.960 0.005 0.000 0.686 36 G HA3 0.377 4.341 3.960 0.005 0.000 0.686 36 G C -0.578 174.069 174.900 -0.422 0.000 1.257 36 G CA -0.496 44.627 45.100 0.039 0.000 0.846 36 G HN 0.757 nan 8.290 nan 0.000 0.627 37 A N -0.259 122.036 122.820 -0.874 0.000 2.388 37 A HA 0.701 5.024 4.320 0.005 0.000 0.257 37 A C 1.510 179.074 177.584 -0.033 0.000 1.095 37 A CA 0.171 51.843 52.037 -0.609 0.000 0.791 37 A CB 0.463 19.062 19.000 -0.668 0.000 1.029 37 A HN 1.320 nan 8.150 nan 0.000 0.489 38 L N 0.681 121.934 121.223 0.049 0.000 2.446 38 L HA 0.126 4.469 4.340 0.005 0.000 0.219 38 L C 1.123 178.085 176.870 0.153 0.000 1.116 38 L CA 0.591 55.514 54.840 0.139 0.000 0.844 38 L CB -0.423 41.701 42.059 0.109 0.000 0.970 38 L HN 0.893 nan 8.230 nan 0.000 0.457 39 R N -2.543 117.929 120.500 -0.046 0.000 2.799 39 R HA 0.311 4.654 4.340 0.005 0.000 0.270 39 R C -1.199 174.700 176.300 -0.669 0.000 1.010 39 R CA -0.868 55.079 56.100 -0.255 0.000 0.916 39 R CB 0.582 30.832 30.300 -0.082 0.000 1.228 39 R HN -0.207 nan 8.270 nan 0.000 0.469 40 Y N 1.417 121.186 120.300 -0.885 0.000 2.465 40 Y HA 0.252 4.800 4.550 -0.003 0.000 0.331 40 Y C -0.795 174.939 175.900 -0.276 0.000 1.102 40 Y CA 0.521 58.221 58.100 -0.668 0.000 1.358 40 Y CB 0.851 39.066 38.460 -0.408 0.000 1.213 40 Y HN 0.689 nan 8.280 nan 0.000 0.525 41 D N 4.788 124.764 120.400 -0.705 0.000 2.479 41 D HA 0.307 4.950 4.640 0.005 0.000 0.246 41 D C 0.230 176.160 176.300 -0.618 0.000 1.336 41 D CA 0.019 53.737 54.000 -0.470 0.000 0.967 41 D CB 1.451 42.130 40.800 -0.203 0.000 1.275 41 D HN 0.688 nan 8.370 nan 0.000 0.577 42 A N 3.295 125.716 122.820 -0.664 0.000 2.076 42 A HA -0.129 4.195 4.320 0.005 0.000 0.220 42 A C 1.165 178.292 177.584 -0.761 0.000 1.160 42 A CA 1.281 52.888 52.037 -0.718 0.000 0.653 42 A CB 0.061 18.874 19.000 -0.311 0.000 0.801 42 A HN 0.550 nan 8.150 nan 0.000 0.455 43 D N -0.039 120.133 120.400 -0.379 0.000 2.398 43 D HA 0.056 4.699 4.640 0.005 0.000 0.210 43 D C -0.255 176.019 176.300 -0.043 0.000 1.094 43 D CA 0.133 54.010 54.000 -0.205 0.000 0.839 43 D CB -0.081 40.649 40.800 -0.118 0.000 0.963 43 D HN 0.655 nan 8.370 nan 0.000 0.506 44 D N 0.638 121.065 120.400 0.045 0.000 2.360 44 D HA 0.094 4.738 4.640 0.005 0.000 0.242 44 D C -0.139 176.307 176.300 0.244 0.000 1.184 44 D CA -0.069 54.028 54.000 0.162 0.000 0.930 44 D CB 0.833 41.767 40.800 0.222 0.000 1.161 44 D HN -0.284 nan 8.370 nan 0.000 0.447 45 D N -0.115 120.377 120.400 0.153 0.000 2.217 45 D HA 0.090 4.733 4.640 0.005 0.000 0.243 45 D C 0.553 176.891 176.300 0.063 0.000 1.054 45 D CA -0.517 53.497 54.000 0.025 0.000 0.838 45 D CB 0.859 41.584 40.800 -0.124 0.000 1.162 45 D HN 0.564 nan 8.370 nan 0.000 0.472 46 Y N 1.582 121.959 120.300 0.129 0.000 2.242 46 Y HA 0.076 4.628 4.550 0.004 0.000 0.291 46 Y C -1.124 174.844 175.900 0.113 0.000 1.137 46 Y CA 0.534 58.738 58.100 0.173 0.000 1.181 46 Y CB -2.024 36.482 38.460 0.076 0.000 0.989 46 Y HN 0.253 nan 8.280 nan 0.000 0.527 47 P HA -0.226 nan 4.420 nan 0.000 0.216 47 P C 1.732 178.997 177.300 -0.059 0.000 1.153 47 P CA 2.756 65.808 63.100 -0.080 0.000 0.858 47 P CB -0.191 31.361 31.700 -0.247 0.000 0.789 48 A N -1.584 121.110 122.820 -0.210 0.000 1.933 48 A HA -0.159 4.164 4.320 0.005 0.000 0.218 48 A C 1.984 179.423 177.584 -0.242 0.000 1.175 48 A CA 1.380 53.241 52.037 -0.294 0.000 0.628 48 A CB -1.752 16.958 19.000 -0.483 0.000 0.814 48 A HN 0.142 nan 8.150 nan 0.000 0.444 49 F N -0.675 119.299 119.950 0.040 0.000 2.206 49 F HA -0.157 4.372 4.527 0.003 0.000 0.298 49 F C 2.542 178.379 175.800 0.063 0.000 1.090 49 F CA 0.893 58.928 58.000 0.058 0.000 1.323 49 F CB -0.491 38.554 39.000 0.075 0.000 1.028 49 F HN 0.229 nan 8.300 nan 0.000 0.492 50 C N 0.108 119.554 119.300 0.242 0.000 2.467 50 C HA -0.019 4.444 4.460 0.005 0.000 0.279 50 C C 2.653 177.702 174.990 0.098 0.000 1.347 50 C CA 0.303 59.421 59.018 0.167 0.000 1.748 50 C CB -0.981 26.869 27.740 0.183 0.000 1.977 50 C HN 0.420 nan 8.230 nan 0.000 0.501 51 I N 1.472 122.081 120.570 0.064 0.000 2.546 51 I HA -0.099 4.074 4.170 0.005 0.000 0.255 51 I C 2.668 178.789 176.117 0.007 0.000 1.163 51 I CA 1.178 62.491 61.300 0.022 0.000 1.457 51 I CB -0.347 37.650 38.000 -0.006 0.000 1.092 51 I HN 0.252 nan 8.210 nan 0.000 0.434 52 A N 0.776 123.610 122.820 0.024 0.000 1.873 52 A HA -0.077 4.246 4.320 0.005 0.000 0.215 52 A C 2.535 180.120 177.584 0.001 0.000 1.186 52 A CA 1.652 53.699 52.037 0.017 0.000 0.616 52 A CB -0.743 18.295 19.000 0.063 0.000 0.823 52 A HN 0.380 nan 8.150 nan 0.000 0.442 53 A N -0.245 122.608 122.820 0.055 0.000 1.898 53 A HA 0.242 4.566 4.320 0.005 0.000 0.216 53 A C 2.473 180.046 177.584 -0.018 0.000 1.181 53 A CA 1.908 53.978 52.037 0.055 0.000 0.620 53 A CB -0.905 18.177 19.000 0.137 0.000 0.819 53 A HN 0.962 nan 8.150 nan 0.000 0.442 54 A N -1.069 121.753 122.820 0.004 0.000 1.897 54 A HA -0.033 4.290 4.320 0.005 0.000 0.215 54 A C 2.291 179.842 177.584 -0.054 0.000 1.181 54 A CA 2.151 54.184 52.037 -0.006 0.000 0.620 54 A CB -1.208 17.802 19.000 0.017 0.000 0.821 54 A HN 0.399 nan 8.150 nan 0.000 0.443 55 T N -0.204 114.311 114.554 -0.065 0.000 2.746 55 T HA -0.144 4.209 4.350 0.005 0.000 0.267 55 T C 2.050 176.658 174.700 -0.153 0.000 1.039 55 T CA 1.676 63.726 62.100 -0.083 0.000 1.142 55 T CB -0.227 68.602 68.868 -0.065 0.000 0.866 55 T HN 0.498 nan 8.240 nan 0.000 0.444 56 R N 0.314 120.654 120.500 -0.267 0.000 2.115 56 R HA 0.004 4.347 4.340 0.005 0.000 0.226 56 R C 2.673 178.605 176.300 -0.613 0.000 1.100 56 R CA 1.249 57.044 56.100 -0.508 0.000 0.980 56 R CB -0.385 29.435 30.300 -0.800 0.000 0.875 56 R HN 0.286 nan 8.270 nan 0.000 0.445 57 T N 0.472 114.780 114.554 -0.411 0.000 2.777 57 T HA -0.066 4.287 4.350 0.005 0.000 0.266 57 T C 1.913 176.587 174.700 -0.044 0.000 1.040 57 T CA 1.066 63.096 62.100 -0.116 0.000 1.141 57 T CB -0.013 68.881 68.868 0.043 0.000 0.868 57 T HN -0.012 nan 8.240 nan 0.000 0.444 58 V N 1.562 121.438 119.914 -0.063 0.000 2.427 58 V HA -0.041 4.082 4.120 0.005 0.000 0.248 58 V C 2.653 178.726 176.094 -0.036 0.000 1.051 58 V CA 1.513 63.791 62.300 -0.036 0.000 1.048 58 V CB -0.878 30.924 31.823 -0.035 0.000 0.666 58 V HN 0.499 nan 8.190 nan 0.000 0.456 59 A N -0.893 121.890 122.820 -0.061 0.000 2.238 59 A HA -0.001 4.322 4.320 0.005 0.000 0.208 59 A C 1.039 178.614 177.584 -0.014 0.000 1.177 59 A CA 0.833 52.844 52.037 -0.043 0.000 0.804 59 A CB -0.157 18.806 19.000 -0.061 0.000 0.823 59 A HN 0.468 nan 8.150 nan 0.000 0.482 60 D N -0.012 120.391 120.400 0.005 0.000 2.513 60 D HA 0.321 4.964 4.640 0.005 0.000 0.295 60 D C -3.075 173.271 176.300 0.078 0.000 1.202 60 D CA -2.207 51.836 54.000 0.071 0.000 0.849 60 D CB 0.769 41.672 40.800 0.172 0.000 1.116 60 D HN -0.017 nan 8.370 nan 0.000 0.502 61 P HA 0.236 nan 4.420 nan 0.000 0.264 61 P C 1.007 178.334 177.300 0.045 0.000 1.183 61 P CA 0.693 63.814 63.100 0.036 0.000 0.763 61 P CB 0.906 32.620 31.700 0.024 0.000 0.807 62 G N 1.562 110.384 108.800 0.037 0.000 2.234 62 G HA2 -0.236 3.727 3.960 0.005 0.000 0.235 62 G HA3 -0.236 3.727 3.960 0.005 0.000 0.235 62 G C 0.400 175.323 174.900 0.040 0.000 0.997 62 G CA 0.245 45.365 45.100 0.034 0.000 0.623 62 G HN 0.830 nan 8.290 nan 0.000 0.514 63 S N 0.310 116.058 115.700 0.080 0.000 2.632 63 S HA 0.818 5.291 4.470 0.005 0.000 0.267 63 S C 0.328 174.992 174.600 0.108 0.000 1.276 63 S CA -0.332 57.939 58.200 0.118 0.000 0.998 63 S CB 1.898 65.268 63.200 0.283 0.000 0.953 63 S HN 0.720 nan 8.310 nan 0.000 0.547 64 L N 0.339 121.631 121.223 0.115 0.000 2.235 64 L HA 0.887 5.230 4.340 0.005 0.000 0.260 64 L C 0.504 177.536 176.870 0.270 0.000 1.025 64 L CA -0.953 53.975 54.840 0.148 0.000 0.836 64 L CB 2.050 44.110 42.059 0.001 0.000 1.395 64 L HN 0.945 nan 8.230 nan 0.000 0.443 65 G N 0.308 109.316 108.800 0.346 0.000 2.733 65 G HA2 0.724 4.687 3.960 0.005 0.000 0.297 65 G HA3 0.724 4.687 3.960 0.005 0.000 0.297 65 G C -1.667 173.336 174.900 0.172 0.000 1.422 65 G CA -0.316 44.943 45.100 0.264 0.000 0.942 65 G HN 0.358 nan 8.290 nan 0.000 0.510 66 I N 1.342 121.967 120.570 0.091 0.000 2.512 66 I HA 0.408 4.581 4.170 0.005 0.000 0.287 66 I C -0.260 175.858 176.117 0.002 0.000 1.069 66 I CA -1.225 60.059 61.300 -0.027 0.000 1.056 66 I CB 2.206 40.186 38.000 -0.032 0.000 1.229 66 I HN 0.434 nan 8.210 nan 0.000 0.429 67 V N 4.973 124.872 119.914 -0.024 0.000 2.513 67 V HA 0.652 4.775 4.120 0.005 0.000 0.299 67 V C -0.890 175.190 176.094 -0.024 0.000 1.035 67 V CA -0.623 61.680 62.300 0.006 0.000 0.889 67 V CB 2.153 33.994 31.823 0.030 0.000 0.988 67 V HN 0.446 nan 8.190 nan 0.000 0.440 68 L N 4.424 125.639 121.223 -0.014 0.000 2.362 68 L HA 0.973 5.316 4.340 0.005 0.000 0.275 68 L C 0.546 177.390 176.870 -0.044 0.000 0.998 68 L CA 0.426 55.248 54.840 -0.030 0.000 0.820 68 L CB 1.208 43.252 42.059 -0.025 0.000 1.270 68 L HN 1.086 nan 8.230 nan 0.000 0.415 69 G N 1.004 109.762 108.800 -0.070 0.000 3.085 69 G HA2 0.509 4.472 3.960 0.005 0.000 0.264 69 G HA3 0.509 4.472 3.960 0.005 0.000 0.264 69 G C 0.515 175.365 174.900 -0.083 0.000 1.206 69 G CA 0.254 45.288 45.100 -0.110 0.000 0.809 69 G HN 0.617 nan 8.290 nan 0.000 0.592 70 G N -0.156 108.585 108.800 -0.098 0.000 2.425 70 G HA2 0.085 4.049 3.960 0.005 0.000 0.213 70 G HA3 0.085 4.049 3.960 0.005 0.000 0.213 70 G C 1.918 176.780 174.900 -0.065 0.000 1.201 70 G CA 2.296 47.362 45.100 -0.057 0.000 0.799 70 G HN 1.267 nan 8.290 nan 0.000 0.534 71 S N -1.301 114.347 115.700 -0.087 0.000 2.497 71 S HA 0.383 4.856 4.470 0.005 0.000 0.218 71 S C 1.902 176.461 174.600 -0.069 0.000 1.023 71 S CA 1.067 59.217 58.200 -0.084 0.000 0.913 71 S CB 0.368 63.513 63.200 -0.092 0.000 0.800 71 S HN 1.608 nan 8.310 nan 0.000 0.505 72 G N 1.793 110.534 108.800 -0.098 0.000 2.176 72 G HA2 -0.293 3.670 3.960 0.005 0.000 0.253 72 G HA3 -0.293 3.670 3.960 0.005 0.000 0.253 72 G C 0.878 175.712 174.900 -0.111 0.000 0.979 72 G CA 0.397 45.443 45.100 -0.090 0.000 0.641 72 G HN 0.453 nan 8.290 nan 0.000 0.530 73 N N 0.739 119.361 118.700 -0.130 0.000 2.251 73 N HA -0.002 4.741 4.740 0.005 0.000 0.181 73 N C 2.406 177.829 175.510 -0.144 0.000 1.019 73 N CA 1.644 54.631 53.050 -0.106 0.000 0.862 73 N CB -0.743 37.693 38.487 -0.084 0.000 0.992 73 N HN 0.479 nan 8.380 nan 0.000 0.429 74 G N 0.868 109.502 108.800 -0.276 0.000 2.450 74 G HA2 -0.216 3.747 3.960 0.005 0.000 0.220 74 G HA3 -0.216 3.747 3.960 0.005 0.000 0.220 74 G C 1.482 176.163 174.900 -0.366 0.000 1.130 74 G CA 0.787 45.644 45.100 -0.406 0.000 0.760 74 G HN 0.291 nan 8.290 nan 0.000 0.557 75 E N 0.357 120.339 120.200 -0.363 0.000 2.076 75 E HA -0.048 4.305 4.350 0.005 0.000 0.190 75 E C 2.625 179.214 176.600 -0.018 0.000 0.979 75 E CA 1.375 57.694 56.400 -0.136 0.000 0.807 75 E CB -0.236 29.390 29.700 -0.123 0.000 0.761 75 E HN 0.688 nan 8.360 nan 0.000 0.454 76 Q N 0.376 120.152 119.800 -0.040 0.000 2.172 76 Q HA -0.025 4.318 4.340 0.005 0.000 0.200 76 Q C 1.856 177.866 176.000 0.018 0.000 0.964 76 Q CA 1.212 57.010 55.803 -0.008 0.000 0.855 76 Q CB -0.474 28.254 28.738 -0.016 0.000 0.918 76 Q HN 0.276 nan 8.270 nan 0.000 0.444 77 I N 1.164 121.746 120.570 0.020 0.000 2.179 77 I HA -0.259 3.914 4.170 0.005 0.000 0.242 77 I C 2.449 178.609 176.117 0.073 0.000 1.088 77 I CA 1.203 62.530 61.300 0.046 0.000 1.357 77 I CB -0.512 37.519 38.000 0.052 0.000 1.051 77 I HN 0.416 nan 8.210 nan 0.000 0.409 78 A N 0.555 123.442 122.820 0.111 0.000 1.902 78 A HA -0.148 4.175 4.320 0.005 0.000 0.217 78 A C 2.492 180.123 177.584 0.079 0.000 1.181 78 A CA 1.828 53.939 52.037 0.124 0.000 0.623 78 A CB -0.855 18.272 19.000 0.213 0.000 0.818 78 A HN 0.433 nan 8.150 nan 0.000 0.443 79 A N -0.248 122.614 122.820 0.070 0.000 2.015 79 A HA -0.122 4.201 4.320 0.005 0.000 0.219 79 A C 1.827 179.435 177.584 0.040 0.000 1.163 79 A CA 1.443 53.510 52.037 0.051 0.000 0.646 79 A CB -0.491 18.536 19.000 0.044 0.000 0.806 79 A HN 0.521 nan 8.150 nan 0.000 0.448 80 N N -0.178 118.548 118.700 0.043 0.000 2.457 80 N HA -0.051 4.692 4.740 0.005 0.000 0.180 80 N C 1.039 176.580 175.510 0.051 0.000 1.050 80 N CA 0.579 53.655 53.050 0.044 0.000 0.906 80 N CB 0.004 38.519 38.487 0.046 0.000 0.968 80 N HN 0.284 nan 8.380 nan 0.000 0.445 81 K N 0.495 120.924 120.400 0.049 0.000 2.366 81 K HA 0.100 4.423 4.320 0.005 0.000 0.198 81 K C 0.327 176.949 176.600 0.037 0.000 1.044 81 K CA 0.020 56.334 56.287 0.046 0.000 0.973 81 K CB -0.185 32.338 32.500 0.037 0.000 0.767 81 K HN -0.032 nan 8.250 nan 0.000 0.475 82 V N 4.413 124.344 119.914 0.028 0.000 2.521 82 V HA 0.046 4.169 4.120 0.005 0.000 0.286 82 V C -2.220 173.883 176.094 0.015 0.000 1.034 82 V CA -1.521 60.788 62.300 0.015 0.000 1.045 82 V CB 0.408 32.234 31.823 0.006 0.000 0.974 82 V HN 0.040 nan 8.190 nan 0.000 0.480 83 P HA 0.180 nan 4.420 nan 0.000 0.261 83 P C 0.983 178.278 177.300 -0.008 0.000 1.183 83 P CA 1.381 64.481 63.100 0.000 0.000 0.761 83 P CB 0.483 32.178 31.700 -0.009 0.000 0.785 84 G N 1.867 110.662 108.800 -0.009 0.000 2.199 84 G HA2 -0.181 3.782 3.960 0.005 0.000 0.254 84 G HA3 -0.181 3.782 3.960 0.005 0.000 0.254 84 G C 0.391 175.283 174.900 -0.014 0.000 0.982 84 G CA 0.042 45.133 45.100 -0.016 0.000 0.632 84 G HN 0.867 nan 8.290 nan 0.000 0.529 85 A N -0.007 122.812 122.820 -0.002 0.000 2.304 85 A HA 0.859 5.182 4.320 0.005 0.000 0.301 85 A C 0.471 178.060 177.584 0.009 0.000 1.132 85 A CA -0.170 51.869 52.037 0.004 0.000 0.819 85 A CB 0.611 19.618 19.000 0.012 0.000 1.094 85 A HN 0.497 nan 8.150 nan 0.000 0.492 86 R N 0.770 121.275 120.500 0.008 0.000 2.507 86 R HA 0.390 4.733 4.340 0.005 0.000 0.298 86 R C -1.746 174.568 176.300 0.024 0.000 1.087 86 R CA -0.236 55.869 56.100 0.009 0.000 0.917 86 R CB 1.559 31.848 30.300 -0.018 0.000 1.173 86 R HN 0.649 nan 8.270 nan 0.000 0.472 87 C N 3.461 122.775 119.300 0.023 0.000 2.293 87 C HA 0.722 5.185 4.460 0.005 0.000 0.323 87 C C 0.448 175.441 174.990 0.006 0.000 1.240 87 C CA -0.253 58.773 59.018 0.012 0.000 1.497 87 C CB -0.066 27.679 27.740 0.009 0.000 2.171 87 C HN 0.908 nan 8.230 nan 0.000 0.465 88 A N 4.985 127.803 122.820 -0.004 0.000 2.302 88 A HA 0.660 4.983 4.320 0.005 0.000 0.285 88 A C -0.602 176.971 177.584 -0.018 0.000 1.105 88 A CA -0.504 51.535 52.037 0.003 0.000 0.816 88 A CB 0.482 19.489 19.000 0.011 0.000 1.067 88 A HN 0.983 nan 8.150 nan 0.000 0.489 89 L N 2.094 123.337 121.223 0.033 0.000 2.278 89 L HA 0.554 4.897 4.340 0.005 0.000 0.287 89 L C 0.451 177.386 176.870 0.107 0.000 1.072 89 L CA 0.353 55.232 54.840 0.065 0.000 0.819 89 L CB 0.706 42.831 42.059 0.110 0.000 1.176 89 L HN 0.707 nan 8.230 nan 0.000 0.435 90 A N 6.747 129.576 122.820 0.015 0.000 2.252 90 A HA 0.444 4.767 4.320 0.005 0.000 0.309 90 A C 0.056 177.681 177.584 0.068 0.000 1.285 90 A CA -0.580 51.424 52.037 -0.056 0.000 0.900 90 A CB 0.031 18.926 19.000 -0.175 0.000 1.157 90 A HN 0.945 nan 8.150 nan 0.000 0.536 91 W N 2.461 123.758 121.300 -0.006 0.000 2.684 91 W HA 0.421 5.088 4.660 0.011 0.000 0.381 91 W C -0.236 176.300 176.519 0.029 0.000 0.975 91 W CA 0.236 57.642 57.345 0.102 0.000 1.789 91 W CB -1.131 28.416 29.460 0.145 0.000 1.161 91 W HN 0.896 nan 8.180 nan 0.000 0.564 92 S N -1.549 113.879 115.700 -0.453 0.000 2.615 92 S HA 0.333 4.806 4.470 0.005 0.000 0.268 92 S C 0.127 174.514 174.600 -0.354 0.000 1.146 92 S CA -0.377 57.558 58.200 -0.442 0.000 0.818 92 S CB 2.136 64.904 63.200 -0.719 0.000 1.111 92 S HN -0.197 nan 8.310 nan 0.000 0.465 93 V N 1.462 121.226 119.914 -0.251 0.000 2.407 93 V HA -0.163 3.960 4.120 0.005 0.000 0.248 93 V C 2.860 178.844 176.094 -0.184 0.000 1.055 93 V CA 2.417 64.611 62.300 -0.176 0.000 1.049 93 V CB -0.989 30.762 31.823 -0.120 0.000 0.662 93 V HN 0.950 nan 8.190 nan 0.000 0.455 94 Q N 0.433 120.090 119.800 -0.237 0.000 2.046 94 Q HA -0.214 4.129 4.340 0.005 0.000 0.200 94 Q C 2.365 178.218 176.000 -0.245 0.000 0.975 94 Q CA 2.455 58.126 55.803 -0.220 0.000 0.836 94 Q CB -0.210 28.394 28.738 -0.224 0.000 0.896 94 Q HN 0.800 nan 8.270 nan 0.000 0.428 95 T N -1.732 112.601 114.554 -0.368 0.000 2.915 95 T HA 0.026 4.379 4.350 0.005 0.000 0.269 95 T C 1.823 176.411 174.700 -0.188 0.000 1.071 95 T CA 0.933 62.843 62.100 -0.316 0.000 1.132 95 T CB -0.328 68.230 68.868 -0.517 0.000 0.878 95 T HN 0.345 nan 8.240 nan 0.000 0.479 96 A N 1.664 124.380 122.820 -0.173 0.000 1.930 96 A HA 0.446 4.769 4.320 0.005 0.000 0.217 96 A C 2.751 180.359 177.584 0.041 0.000 1.175 96 A CA 1.499 53.507 52.037 -0.048 0.000 0.627 96 A CB -1.204 17.767 19.000 -0.048 0.000 0.815 96 A HN 0.687 nan 8.150 nan 0.000 0.443 97 A N -0.392 122.408 122.820 -0.033 0.000 1.929 97 A HA 0.110 4.433 4.320 0.005 0.000 0.216 97 A C 2.078 179.628 177.584 -0.056 0.000 1.176 97 A CA 1.197 53.217 52.037 -0.027 0.000 0.628 97 A CB -0.492 18.474 19.000 -0.056 0.000 0.816 97 A HN 0.434 nan 8.150 nan 0.000 0.444 98 L N -0.697 120.449 121.223 -0.128 0.000 2.217 98 L HA -0.121 4.223 4.340 0.005 0.000 0.211 98 L C 2.995 179.802 176.870 -0.106 0.000 1.107 98 L CA 0.686 55.386 54.840 -0.233 0.000 0.783 98 L CB -0.455 41.421 42.059 -0.304 0.000 0.919 98 L HN 0.439 nan 8.230 nan 0.000 0.442 99 A N 0.126 122.936 122.820 -0.018 0.000 1.908 99 A HA -0.187 4.137 4.320 0.005 0.000 0.218 99 A C 2.404 180.045 177.584 0.094 0.000 1.181 99 A CA 1.344 53.414 52.037 0.055 0.000 0.627 99 A CB -0.304 18.754 19.000 0.098 0.000 0.818 99 A HN 0.244 nan 8.150 nan 0.000 0.445 100 R N -0.548 120.019 120.500 0.112 0.000 2.057 100 R HA -0.067 4.277 4.340 0.005 0.000 0.229 100 R C 2.153 178.590 176.300 0.228 0.000 1.136 100 R CA 1.471 57.639 56.100 0.113 0.000 0.952 100 R CB -0.911 29.417 30.300 0.046 0.000 0.848 100 R HN 0.815 nan 8.270 nan 0.000 0.430 101 E N -0.127 120.175 120.200 0.169 0.000 2.072 101 E HA -0.165 4.188 4.350 0.005 0.000 0.191 101 E C 1.621 178.429 176.600 0.346 0.000 0.985 101 E CA 1.147 57.687 56.400 0.233 0.000 0.801 101 E CB 0.134 29.895 29.700 0.102 0.000 0.750 101 E HN 0.549 nan 8.360 nan 0.000 0.452 102 H N -1.432 117.600 119.070 -0.064 0.000 2.422 102 H HA 0.146 4.705 4.556 0.006 0.000 0.303 102 H C 1.237 176.470 175.328 -0.158 0.000 1.033 102 H CA 0.740 56.488 56.048 -0.501 0.000 1.335 102 H CB 0.330 29.846 29.762 -0.410 0.000 1.458 102 H HN 0.148 nan 8.280 nan 0.000 0.556 103 N N 0.783 119.529 118.700 0.077 0.000 2.353 103 N HA -0.074 4.669 4.740 0.005 0.000 0.185 103 N C 0.154 175.554 175.510 -0.183 0.000 1.098 103 N CA -0.012 53.032 53.050 -0.010 0.000 0.872 103 N CB 0.339 38.837 38.487 0.019 0.000 0.970 103 N HN 0.150 nan 8.380 nan 0.000 0.467 104 N N 0.870 119.410 118.700 -0.267 0.000 2.710 104 N HA -0.226 4.517 4.740 0.005 0.000 0.249 104 N C -0.850 174.500 175.510 -0.267 0.000 1.059 104 N CA 0.544 53.266 53.050 -0.546 0.000 0.720 104 N CB -1.195 36.423 38.487 -1.449 0.000 0.983 104 N HN 0.389 nan 8.380 nan 0.000 0.544 105 A N 0.332 123.112 122.820 -0.068 0.000 2.492 105 A HA 0.217 4.540 4.320 0.005 0.000 0.254 105 A C 1.199 178.847 177.584 0.107 0.000 1.091 105 A CA 0.095 52.152 52.037 0.033 0.000 0.768 105 A CB 0.317 19.381 19.000 0.107 0.000 1.028 105 A HN 0.538 nan 8.150 nan 0.000 0.498 106 Q N 1.373 121.220 119.800 0.078 0.000 2.311 106 Q HA 0.219 4.563 4.340 0.005 0.000 0.203 106 Q C -0.434 175.751 176.000 0.308 0.000 0.954 106 Q CA 0.861 56.737 55.803 0.121 0.000 0.885 106 Q CB -0.117 28.655 28.738 0.056 0.000 0.963 106 Q HN 0.724 nan 8.270 nan 0.000 0.471 107 L N -0.048 121.330 121.223 0.258 0.000 2.350 107 L HA 0.594 4.937 4.340 0.005 0.000 0.260 107 L C -0.775 176.040 176.870 -0.092 0.000 1.015 107 L CA -1.132 53.802 54.840 0.157 0.000 0.821 107 L CB 2.013 44.114 42.059 0.069 0.000 1.370 107 L HN 0.021 nan 8.230 nan 0.000 0.416 108 I N -1.819 118.514 120.570 -0.395 0.000 2.769 108 I HA 0.878 5.051 4.170 0.005 0.000 0.298 108 I C -0.087 175.877 176.117 -0.255 0.000 1.128 108 I CA -0.730 60.316 61.300 -0.423 0.000 1.031 108 I CB 2.096 39.618 38.000 -0.798 0.000 1.235 108 I HN 0.514 nan 8.210 nan 0.000 0.423 109 G N 5.088 113.800 108.800 -0.147 0.000 2.400 109 G HA2 0.770 4.733 3.960 0.005 0.000 0.301 109 G HA3 0.770 4.733 3.960 0.005 0.000 0.301 109 G C -0.807 174.051 174.900 -0.071 0.000 1.154 109 G CA -0.689 44.357 45.100 -0.090 0.000 0.852 109 G HN 0.630 nan 8.290 nan 0.000 0.511 110 I N 0.638 121.182 120.570 -0.043 0.000 2.619 110 I HA 0.400 4.574 4.170 0.005 0.000 0.292 110 I C 0.436 176.580 176.117 0.044 0.000 1.100 110 I CA -1.032 60.281 61.300 0.021 0.000 1.043 110 I CB 2.602 40.590 38.000 -0.020 0.000 1.239 110 I HN 0.595 nan 8.210 nan 0.000 0.420 111 G N 2.714 111.574 108.800 0.101 0.000 2.333 111 G HA2 0.408 4.371 3.960 0.005 0.000 0.290 111 G HA3 0.408 4.371 3.960 0.005 0.000 0.290 111 G C 0.851 175.785 174.900 0.057 0.000 1.150 111 G CA -0.212 44.904 45.100 0.027 0.000 0.895 111 G HN 0.920 nan 8.290 nan 0.000 0.444 112 G N 1.904 110.719 108.800 0.025 0.000 2.448 112 G HA2 -0.139 3.824 3.960 0.005 0.000 0.218 112 G HA3 -0.139 3.824 3.960 0.005 0.000 0.218 112 G C 1.596 176.501 174.900 0.009 0.000 1.135 112 G CA 0.087 45.206 45.100 0.033 0.000 0.784 112 G HN 0.605 nan 8.290 nan 0.000 0.543 113 R N -0.533 119.954 120.500 -0.022 0.000 2.310 113 R HA 0.247 4.590 4.340 0.005 0.000 0.202 113 R C 1.792 178.033 176.300 -0.098 0.000 0.933 113 R CA 0.180 56.257 56.100 -0.038 0.000 1.054 113 R CB 0.061 30.345 30.300 -0.027 0.000 0.985 113 R HN 0.270 nan 8.270 nan 0.000 0.489 114 M N -0.590 118.895 119.600 -0.192 0.000 2.514 114 M HA 0.140 4.623 4.480 0.005 0.000 0.258 114 M C 0.176 176.157 176.300 -0.530 0.000 1.159 114 M CA 0.932 55.991 55.300 -0.402 0.000 1.116 114 M CB 0.164 32.411 32.600 -0.587 0.000 1.333 114 M HN 0.027 nan 8.290 nan 0.000 0.487 115 H N -0.355 118.722 119.070 0.011 0.000 2.797 115 H HA 0.409 4.974 4.556 0.015 0.000 0.372 115 H C 0.023 175.349 175.328 -0.004 0.000 1.168 115 H CA -0.573 55.481 56.048 0.010 0.000 1.163 115 H CB 1.032 30.799 29.762 0.008 0.000 1.778 115 H HN 0.038 nan 8.280 nan 0.000 0.551 116 T N -1.973 112.657 114.554 0.127 0.000 2.754 116 T HA 0.145 4.498 4.350 0.005 0.000 0.286 116 T C 1.596 176.319 174.700 0.039 0.000 0.997 116 T CA -0.590 61.544 62.100 0.057 0.000 0.982 116 T CB 0.450 69.339 68.868 0.035 0.000 1.027 116 T HN 0.247 nan 8.240 nan 0.000 0.529 117 V N 1.364 121.280 119.914 0.004 0.000 2.295 117 V HA -0.097 4.026 4.120 0.005 0.000 0.246 117 V C 3.140 179.198 176.094 -0.059 0.000 1.049 117 V CA 2.214 64.497 62.300 -0.028 0.000 1.024 117 V CB -1.697 30.107 31.823 -0.032 0.000 0.648 117 V HN 1.068 nan 8.190 nan 0.000 0.447 118 A N -0.478 122.315 122.820 -0.045 0.000 1.972 118 A HA -0.229 4.094 4.320 0.005 0.000 0.219 118 A C 2.175 179.715 177.584 -0.072 0.000 1.169 118 A CA 1.836 53.836 52.037 -0.061 0.000 0.635 118 A CB -0.418 18.562 19.000 -0.032 0.000 0.810 118 A HN 0.635 nan 8.150 nan 0.000 0.446 119 E N -0.417 119.756 120.200 -0.046 0.000 2.107 119 E HA -0.012 4.341 4.350 0.005 0.000 0.191 119 E C 2.256 178.758 176.600 -0.162 0.000 0.982 119 E CA 0.787 57.146 56.400 -0.068 0.000 0.809 119 E CB -0.213 29.494 29.700 0.012 0.000 0.756 119 E HN 0.615 nan 8.360 nan 0.000 0.459 120 A N 0.888 123.625 122.820 -0.139 0.000 1.968 120 A HA -0.085 4.238 4.320 0.005 0.000 0.217 120 A C 2.097 179.572 177.584 -0.182 0.000 1.169 120 A CA 0.794 52.721 52.037 -0.183 0.000 0.638 120 A CB -0.378 18.575 19.000 -0.077 0.000 0.812 120 A HN 0.122 nan 8.150 nan 0.000 0.446 121 L N -1.017 120.083 121.223 -0.205 0.000 2.217 121 L HA -0.080 4.263 4.340 0.005 0.000 0.211 121 L C 2.952 179.693 176.870 -0.214 0.000 1.107 121 L CA 0.792 55.440 54.840 -0.319 0.000 0.783 121 L CB -0.421 41.306 42.059 -0.555 0.000 0.919 121 L HN 0.424 nan 8.230 nan 0.000 0.442 122 A N 0.261 122.992 122.820 -0.149 0.000 1.968 122 A HA -0.104 4.219 4.320 0.005 0.000 0.217 122 A C 2.183 179.716 177.584 -0.085 0.000 1.169 122 A CA 1.088 53.073 52.037 -0.087 0.000 0.638 122 A CB -0.451 18.502 19.000 -0.079 0.000 0.812 122 A HN 0.316 nan 8.150 nan 0.000 0.446 123 I N -0.588 119.902 120.570 -0.134 0.000 2.252 123 I HA -0.193 3.980 4.170 0.005 0.000 0.245 123 I C 2.292 178.376 176.117 -0.055 0.000 1.102 123 I CA 0.940 62.158 61.300 -0.137 0.000 1.385 123 I CB -0.172 37.687 38.000 -0.234 0.000 1.064 123 I HN 0.142 nan 8.210 nan 0.000 0.414 124 V N 0.659 120.545 119.914 -0.048 0.000 2.407 124 V HA -0.284 3.839 4.120 0.005 0.000 0.248 124 V C 2.023 178.169 176.094 0.086 0.000 1.055 124 V CA 1.900 64.221 62.300 0.035 0.000 1.049 124 V CB -0.655 31.176 31.823 0.013 0.000 0.662 124 V HN 0.396 nan 8.190 nan 0.000 0.455 125 D N 0.623 121.062 120.400 0.065 0.000 2.097 125 D HA -0.123 4.520 4.640 0.005 0.000 0.195 125 D C 2.231 178.562 176.300 0.051 0.000 0.989 125 D CA 1.713 55.762 54.000 0.082 0.000 0.827 125 D CB -0.388 40.472 40.800 0.100 0.000 0.966 125 D HN 0.436 nan 8.370 nan 0.000 0.456 126 A N 0.138 122.982 122.820 0.041 0.000 1.972 126 A HA -0.151 4.172 4.320 0.005 0.000 0.219 126 A C 2.041 179.666 177.584 0.069 0.000 1.169 126 A CA 0.832 52.888 52.037 0.030 0.000 0.635 126 A CB -0.827 18.172 19.000 -0.002 0.000 0.810 126 A HN 0.239 nan 8.150 nan 0.000 0.446 127 F N 1.028 120.941 119.950 -0.062 0.000 2.146 127 F HA -0.115 4.418 4.527 0.009 0.000 0.298 127 F C 2.097 177.868 175.800 -0.047 0.000 1.096 127 F CA 1.944 59.910 58.000 -0.057 0.000 1.275 127 F CB -0.167 38.793 39.000 -0.066 0.000 1.008 127 F HN 0.119 nan 8.300 nan 0.000 0.480 128 V N -2.000 117.815 119.914 -0.165 0.000 3.623 128 V HA 0.089 4.212 4.120 0.005 0.000 0.271 128 V C 1.459 177.472 176.094 -0.134 0.000 1.248 128 V CA 1.497 63.628 62.300 -0.282 0.000 1.156 128 V CB -1.182 30.431 31.823 -0.350 0.000 0.870 128 V HN 0.499 nan 8.190 nan 0.000 0.453 129 T N -3.945 110.569 114.554 -0.067 0.000 2.955 129 T HA 0.158 4.511 4.350 0.005 0.000 0.251 129 T C 0.854 175.540 174.700 -0.023 0.000 1.002 129 T CA 0.497 62.590 62.100 -0.012 0.000 0.970 129 T CB -0.236 68.647 68.868 0.026 0.000 1.091 129 T HN 0.395 nan 8.240 nan 0.000 0.495 130 T N 5.665 120.195 114.554 -0.039 0.000 2.779 130 T HA 0.393 4.746 4.350 0.005 0.000 0.296 130 T C -2.440 172.254 174.700 -0.009 0.000 0.938 130 T CA -0.865 61.224 62.100 -0.018 0.000 1.119 130 T CB 0.989 69.852 68.868 -0.008 0.000 0.891 130 T HN 0.293 nan 8.240 nan 0.000 0.526 131 P HA 0.098 nan 4.420 nan 0.000 0.277 131 P C -0.279 177.098 177.300 0.128 0.000 1.240 131 P CA -0.885 62.247 63.100 0.054 0.000 0.798 131 P CB 0.860 32.574 31.700 0.024 0.000 0.979 132 W N 3.467 124.753 121.300 -0.023 0.000 2.253 132 W HA 0.080 4.743 4.660 0.006 0.000 0.322 132 W C 0.739 177.274 176.519 0.026 0.000 1.342 132 W CA -0.138 57.207 57.345 -0.000 0.000 1.218 132 W CB 0.760 30.218 29.460 -0.003 0.000 1.205 132 W HN 0.507 nan 8.180 nan 0.000 0.551 133 S N 4.140 119.576 115.700 -0.441 0.000 2.428 133 S HA -0.150 4.323 4.470 0.005 0.000 0.230 133 S C 0.945 175.042 174.600 -0.839 0.000 1.014 133 S CA 1.209 59.108 58.200 -0.502 0.000 0.957 133 S CB -0.229 62.850 63.200 -0.202 0.000 0.784 133 S HN 0.724 nan 8.310 nan 0.000 0.499 134 K N 0.195 119.503 120.400 -1.820 0.000 3.341 134 K HA -0.153 4.170 4.320 0.005 0.000 0.305 134 K C 0.260 176.550 176.600 -0.518 0.000 1.270 134 K CA 0.371 55.958 56.287 -1.167 0.000 0.897 134 K CB -2.692 29.461 32.500 -0.579 0.000 1.264 134 K HN 0.652 nan 8.250 nan 0.000 0.468 135 A N 1.360 123.915 122.820 -0.442 0.000 2.445 135 A HA 0.077 4.400 4.320 0.005 0.000 0.242 135 A C 1.471 178.981 177.584 -0.124 0.000 1.075 135 A CA 0.414 52.324 52.037 -0.212 0.000 0.777 135 A CB 0.681 19.567 19.000 -0.190 0.000 1.013 135 A HN 0.404 nan 8.150 nan 0.000 0.493 136 Q N 1.281 121.014 119.800 -0.111 0.000 2.084 136 Q HA -0.237 4.106 4.340 0.005 0.000 0.202 136 Q C 2.035 178.009 176.000 -0.042 0.000 0.978 136 Q CA 2.113 57.886 55.803 -0.051 0.000 0.844 136 Q CB -0.160 28.545 28.738 -0.055 0.000 0.898 136 Q HN 0.876 nan 8.270 nan 0.000 0.426 137 R N -1.184 119.230 120.500 -0.143 0.000 2.115 137 R HA -0.142 4.201 4.340 0.005 0.000 0.230 137 R C 1.771 178.042 176.300 -0.048 0.000 1.111 137 R CA 1.443 57.459 56.100 -0.139 0.000 0.976 137 R CB -0.607 29.550 30.300 -0.238 0.000 0.870 137 R HN 0.379 nan 8.270 nan 0.000 0.445 138 H N 0.654 119.766 119.070 0.069 0.000 2.357 138 H HA -0.069 4.491 4.556 0.006 0.000 0.301 138 H C 1.992 177.490 175.328 0.283 0.000 1.082 138 H CA 1.749 57.914 56.048 0.195 0.000 1.342 138 H CB -0.219 29.738 29.762 0.325 0.000 1.389 138 H HN 0.264 nan 8.280 nan 0.000 0.511 139 Q N 1.264 121.322 119.800 0.431 0.000 2.119 139 Q HA -0.089 4.254 4.340 0.005 0.000 0.201 139 Q C 2.445 178.551 176.000 0.176 0.000 0.972 139 Q CA 1.236 57.242 55.803 0.338 0.000 0.847 139 Q CB -0.056 28.868 28.738 0.309 0.000 0.903 139 Q HN 0.293 nan 8.270 nan 0.000 0.433 140 R N -0.588 119.988 120.500 0.127 0.000 2.096 140 R HA -0.081 4.263 4.340 0.005 0.000 0.235 140 R C 2.082 178.428 176.300 0.077 0.000 1.127 140 R CA 1.478 57.625 56.100 0.077 0.000 0.968 140 R CB 0.034 30.361 30.300 0.044 0.000 0.861 140 R HN 0.170 nan 8.270 nan 0.000 0.440 141 R N -0.162 120.397 120.500 0.098 0.000 2.090 141 R HA 0.011 4.354 4.340 0.005 0.000 0.228 141 R C 2.265 178.612 176.300 0.077 0.000 1.110 141 R CA 1.279 57.431 56.100 0.087 0.000 0.973 141 R CB -0.185 30.181 30.300 0.110 0.000 0.869 141 R HN 0.246 nan 8.270 nan 0.000 0.440 142 I N 0.923 121.544 120.570 0.085 0.000 2.286 142 I HA -0.258 3.915 4.170 0.005 0.000 0.248 142 I C 1.275 177.415 176.117 0.038 0.000 1.115 142 I CA 1.214 62.538 61.300 0.040 0.000 1.392 142 I CB -0.167 37.830 38.000 -0.005 0.000 1.065 142 I HN 0.114 nan 8.210 nan 0.000 0.418 143 D N 0.731 121.163 120.400 0.053 0.000 2.149 143 D HA -0.083 4.561 4.640 0.005 0.000 0.201 143 D C 2.236 178.564 176.300 0.046 0.000 0.972 143 D CA 1.190 55.217 54.000 0.045 0.000 0.835 143 D CB -0.089 40.741 40.800 0.050 0.000 0.966 143 D HN 0.315 nan 8.370 nan 0.000 0.476 144 I N 0.304 120.905 120.570 0.052 0.000 2.252 144 I HA -0.218 3.955 4.170 0.005 0.000 0.245 144 I C 2.219 178.383 176.117 0.077 0.000 1.102 144 I CA 0.496 61.829 61.300 0.056 0.000 1.385 144 I CB -0.025 38.002 38.000 0.046 0.000 1.064 144 I HN 0.008 nan 8.210 nan 0.000 0.414 145 L N 1.067 122.334 121.223 0.074 0.000 2.056 145 L HA -0.076 4.267 4.340 0.005 0.000 0.207 145 L C 2.509 179.448 176.870 0.116 0.000 1.078 145 L CA 2.017 56.920 54.840 0.105 0.000 0.749 145 L CB -0.834 41.270 42.059 0.076 0.000 0.901 145 L HN 0.174 nan 8.230 nan 0.000 0.433 146 A N -0.807 122.049 122.820 0.059 0.000 1.972 146 A HA -0.228 4.095 4.320 0.005 0.000 0.219 146 A C 2.234 179.821 177.584 0.005 0.000 1.169 146 A CA 1.654 53.705 52.037 0.023 0.000 0.635 146 A CB -0.603 18.400 19.000 0.006 0.000 0.810 146 A HN 0.539 nan 8.150 nan 0.000 0.446 147 E N -1.092 119.127 120.200 0.031 0.000 2.107 147 E HA -0.186 4.167 4.350 0.005 0.000 0.191 147 E C 1.699 178.309 176.600 0.016 0.000 0.982 147 E CA 1.454 57.864 56.400 0.016 0.000 0.809 147 E CB -0.566 29.156 29.700 0.037 0.000 0.756 147 E HN 0.701 nan 8.360 nan 0.000 0.459 148 Y N 0.787 121.064 120.300 -0.039 0.000 2.242 148 Y HA -0.068 4.485 4.550 0.005 0.000 0.291 148 Y C 2.048 177.869 175.900 -0.132 0.000 1.137 148 Y CA 1.879 59.956 58.100 -0.038 0.000 1.181 148 Y CB 0.097 38.566 38.460 0.015 0.000 0.989 148 Y HN 0.097 nan 8.280 nan 0.000 0.527 149 E N -0.040 120.028 120.200 -0.221 0.000 2.204 149 E HA -0.211 4.142 4.350 0.005 0.000 0.194 149 E C 2.270 178.539 176.600 -0.550 0.000 0.989 149 E CA 0.534 56.704 56.400 -0.384 0.000 0.824 149 E CB -0.024 29.614 29.700 -0.104 0.000 0.756 149 E HN 0.440 nan 8.360 nan 0.000 0.477 150 R N -0.190 120.099 120.500 -0.351 0.000 2.062 150 R HA -0.080 4.263 4.340 0.005 0.000 0.229 150 R C 2.175 178.278 176.300 -0.328 0.000 1.128 150 R CA 1.903 57.841 56.100 -0.270 0.000 0.960 150 R CB 0.030 30.246 30.300 -0.140 0.000 0.855 150 R HN 0.177 nan 8.270 nan 0.000 0.432 151 T N -3.861 110.487 114.554 -0.344 0.000 2.971 151 T HA 0.087 4.440 4.350 0.005 0.000 0.252 151 T C 0.143 174.704 174.700 -0.232 0.000 1.022 151 T CA -0.166 61.799 62.100 -0.224 0.000 0.980 151 T CB 0.134 68.942 68.868 -0.099 0.000 1.044 151 T HN 0.360 nan 8.240 nan 0.000 0.501 152 H N 1.369 120.202 119.070 -0.394 0.000 2.776 152 H HA -0.109 4.450 4.556 0.005 0.000 0.300 152 H C -0.635 174.603 175.328 -0.151 0.000 1.161 152 H CA 1.123 56.814 56.048 -0.595 0.000 1.147 152 H CB -2.051 27.496 29.762 -0.359 0.000 1.366 152 H HN 0.682 nan 8.280 nan 0.000 0.397 153 E N 0.168 120.415 120.200 0.078 0.000 2.081 153 E HA 0.561 4.914 4.350 0.005 0.000 0.276 153 E C 0.237 177.041 176.600 0.340 0.000 0.950 153 E CA -0.187 56.326 56.400 0.189 0.000 0.776 153 E CB 1.159 30.915 29.700 0.094 0.000 1.094 153 E HN 0.425 nan 8.360 nan 0.000 0.402 154 A N 5.461 128.480 122.820 0.331 0.000 2.524 154 A HA 0.190 4.513 4.320 0.005 0.000 0.250 154 A C -1.792 175.847 177.584 0.092 0.000 1.078 154 A CA -0.996 51.143 52.037 0.169 0.000 0.761 154 A CB -0.356 18.676 19.000 0.054 0.000 1.012 154 A HN 0.402 nan 8.150 nan 0.000 0.500 155 P HA 0.330 nan 4.420 nan 0.000 0.275 155 P C -2.558 174.750 177.300 0.013 0.000 1.228 155 P CA -1.057 62.065 63.100 0.037 0.000 0.786 155 P CB -0.107 31.610 31.700 0.028 0.000 0.927 156 P HA 0.057 nan 4.420 nan 0.000 0.271 156 P C -0.063 177.239 177.300 0.003 0.000 1.216 156 P CA -0.207 62.899 63.100 0.010 0.000 0.771 156 P CB 0.388 32.096 31.700 0.013 0.000 0.864 157 V N 0.861 120.774 119.914 -0.001 0.000 2.811 157 V HA 0.264 4.388 4.120 0.005 0.000 0.302 157 V C -2.076 174.018 176.094 0.001 0.000 1.063 157 V CA -1.508 60.790 62.300 -0.003 0.000 1.088 157 V CB -0.594 31.226 31.823 -0.006 0.000 0.982 157 V HN 0.404 nan 8.190 nan 0.000 0.485 158 P HA 0.453 nan 4.420 nan 0.000 0.252 158 P C 0.509 177.810 177.300 0.003 0.000 1.727 158 P CA 1.321 64.423 63.100 0.003 0.000 1.134 158 P CB -0.158 31.544 31.700 0.003 0.000 1.876 159 G N 0.000 108.802 108.800 0.003 0.000 5.446 159 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 159 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 159 G CA 0.000 45.102 45.100 0.003 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925