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 1iuk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDQELRAYL SQAKTIAVLG AHKDPSRPAH YVPRYLREQG YRVLPVNPRF DATA SEQUENCE QGEELFGEEA VASLLDLKEP VDILDVFRPP SALMDHLPEV LALRPGLVWL DATA SEQUENCE QSGIRHPEFE KALKEAGIPV VADRCLMVEH KRLFRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 N N 2.645 121.344 118.700 -0.002 0.000 2.444 2 N HA 0.063 4.809 4.740 0.010 0.000 0.255 2 N C -0.410 175.106 175.510 0.010 0.000 1.255 2 N CA -0.276 52.773 53.050 -0.001 0.000 0.933 2 N CB 0.856 39.344 38.487 0.002 0.000 1.143 2 N HN 0.595 nan 8.380 nan 0.000 0.453 3 D N 0.476 120.875 120.400 -0.001 0.000 2.116 3 D HA -0.230 4.417 4.640 0.010 0.000 0.193 3 D C 1.647 177.946 176.300 -0.001 0.000 0.998 3 D CA 1.470 55.464 54.000 -0.010 0.000 0.836 3 D CB -0.184 40.597 40.800 -0.031 0.000 0.951 3 D HN 0.655 nan 8.370 nan 0.000 0.449 4 Q N 0.380 120.185 119.800 0.007 0.000 2.030 4 Q HA -0.219 4.128 4.340 0.010 0.000 0.204 4 Q C 2.126 178.159 176.000 0.055 0.000 0.986 4 Q CA 1.639 57.456 55.803 0.022 0.000 0.843 4 Q CB -0.013 28.738 28.738 0.021 0.000 0.904 4 Q HN 0.343 nan 8.270 nan 0.000 0.420 5 E N -0.286 119.952 120.200 0.064 0.000 2.072 5 E HA -0.197 4.159 4.350 0.010 0.000 0.191 5 E C 2.055 178.751 176.600 0.160 0.000 0.985 5 E CA 0.796 57.257 56.400 0.102 0.000 0.801 5 E CB -0.085 29.666 29.700 0.086 0.000 0.750 5 E HN 0.265 nan 8.360 nan 0.000 0.452 6 L N 1.555 122.857 121.223 0.131 0.000 2.131 6 L HA -0.133 4.213 4.340 0.010 0.000 0.210 6 L C 2.390 179.397 176.870 0.229 0.000 1.092 6 L CA 1.708 56.657 54.840 0.183 0.000 0.759 6 L CB -0.525 41.611 42.059 0.128 0.000 0.903 6 L HN 0.058 nan 8.230 nan 0.000 0.435 7 R N -0.787 119.791 120.500 0.130 0.000 2.066 7 R HA -0.123 4.223 4.340 0.010 0.000 0.232 7 R C 2.189 178.670 176.300 0.301 0.000 1.131 7 R CA 1.326 57.508 56.100 0.136 0.000 0.955 7 R CB -0.367 29.920 30.300 -0.022 0.000 0.851 7 R HN 0.467 nan 8.270 nan 0.000 0.432 8 A N -0.021 122.924 122.820 0.209 0.000 1.940 8 A HA -0.233 4.093 4.320 0.010 0.000 0.219 8 A C 1.990 179.680 177.584 0.176 0.000 1.176 8 A CA 1.372 53.512 52.037 0.171 0.000 0.631 8 A CB -0.820 18.250 19.000 0.116 0.000 0.814 8 A HN 0.581 nan 8.150 nan 0.000 0.446 9 Y N 0.344 120.736 120.300 0.153 0.000 2.133 9 Y HA -0.111 4.444 4.550 0.009 0.000 0.287 9 Y C 2.051 178.070 175.900 0.198 0.000 1.134 9 Y CA 1.808 59.999 58.100 0.152 0.000 1.133 9 Y CB -0.294 38.252 38.460 0.143 0.000 0.987 9 Y HN 0.214 nan 8.280 nan 0.000 0.502 10 L N -0.525 121.020 121.223 0.537 0.000 2.093 10 L HA -0.196 4.150 4.340 0.010 0.000 0.208 10 L C 2.595 179.709 176.870 0.408 0.000 1.085 10 L CA 1.547 56.705 54.840 0.529 0.000 0.755 10 L CB -0.876 41.574 42.059 0.651 0.000 0.904 10 L HN 0.314 nan 8.230 nan 0.000 0.435 11 S N -1.296 114.588 115.700 0.307 0.000 2.423 11 S HA -0.206 4.270 4.470 0.010 0.000 0.231 11 S C 1.942 176.549 174.600 0.012 0.000 1.014 11 S CA 0.674 58.898 58.200 0.040 0.000 0.965 11 S CB -0.215 63.025 63.200 0.067 0.000 0.785 11 S HN 0.398 nan 8.310 nan 0.000 0.495 12 Q N 1.455 121.274 119.800 0.032 0.000 2.269 12 Q HA 0.327 4.673 4.340 0.010 0.000 0.201 12 Q C 0.922 176.909 176.000 -0.022 0.000 0.946 12 Q CA 0.576 56.360 55.803 -0.033 0.000 0.877 12 Q CB -0.242 28.444 28.738 -0.086 0.000 0.963 12 Q HN 0.683 nan 8.270 nan 0.000 0.472 13 A N 1.446 124.292 122.820 0.042 0.000 2.483 13 A HA 0.034 4.360 4.320 0.010 0.000 0.238 13 A C 0.948 178.660 177.584 0.214 0.000 1.070 13 A CA 0.555 52.663 52.037 0.118 0.000 0.770 13 A CB 0.366 19.494 19.000 0.215 0.000 1.008 13 A HN 0.332 nan 8.150 nan 0.000 0.497 14 K N 0.137 120.636 120.400 0.165 0.000 2.418 14 K HA 0.063 4.389 4.320 0.010 0.000 0.208 14 K C 0.403 177.117 176.600 0.190 0.000 1.261 14 K CA 0.963 57.344 56.287 0.158 0.000 0.874 14 K CB 0.349 32.881 32.500 0.053 0.000 1.451 14 K HN 0.760 nan 8.250 nan 0.000 0.466 15 T N 0.700 115.319 114.554 0.108 0.000 2.771 15 T HA 0.519 4.875 4.350 0.010 0.000 0.291 15 T C 0.050 174.770 174.700 0.033 0.000 0.954 15 T CA -0.677 61.465 62.100 0.071 0.000 1.045 15 T CB 0.731 69.631 68.868 0.053 0.000 0.917 15 T HN 0.161 nan 8.240 nan 0.000 0.484 16 I N 2.876 123.441 120.570 -0.009 0.000 2.411 16 I HA 0.509 4.686 4.170 0.010 0.000 0.284 16 I C 0.348 176.450 176.117 -0.026 0.000 1.012 16 I CA -1.217 60.041 61.300 -0.070 0.000 1.119 16 I CB 1.484 39.352 38.000 -0.220 0.000 1.261 16 I HN 0.845 nan 8.210 nan 0.000 0.448 17 A N 6.600 129.425 122.820 0.008 0.000 2.328 17 A HA 0.645 4.971 4.320 0.010 0.000 0.284 17 A C -0.312 177.302 177.584 0.050 0.000 1.160 17 A CA -0.370 51.690 52.037 0.038 0.000 0.818 17 A CB 0.799 19.830 19.000 0.050 0.000 1.087 17 A HN 0.479 nan 8.150 nan 0.000 0.504 18 V N 4.240 124.203 119.914 0.081 0.000 2.311 18 V HA 0.204 4.330 4.120 0.010 0.000 0.275 18 V C -0.271 175.920 176.094 0.161 0.000 1.022 18 V CA -0.349 62.038 62.300 0.146 0.000 0.830 18 V CB 0.818 32.716 31.823 0.124 0.000 1.012 18 V HN 0.762 nan 8.190 nan 0.000 0.452 19 L N 5.297 126.612 121.223 0.154 0.000 2.283 19 L HA 0.716 5.062 4.340 0.010 0.000 0.287 19 L C 0.979 177.939 176.870 0.149 0.000 1.073 19 L CA 1.415 56.303 54.840 0.080 0.000 0.822 19 L CB 0.514 42.549 42.059 -0.040 0.000 1.186 19 L HN 0.895 nan 8.230 nan 0.000 0.436 20 G N 3.240 112.122 108.800 0.136 0.000 2.131 20 G HA2 -0.108 3.859 3.960 0.010 0.000 0.201 20 G HA3 -0.108 3.859 3.960 0.010 0.000 0.201 20 G C 0.395 175.392 174.900 0.162 0.000 1.000 20 G CA -0.158 45.046 45.100 0.173 0.000 0.680 20 G HN 1.138 nan 8.290 nan 0.000 0.514 21 A N -0.038 122.867 122.820 0.142 0.000 2.565 21 A HA 0.493 4.819 4.320 0.010 0.000 0.237 21 A C 0.236 177.853 177.584 0.054 0.000 1.053 21 A CA 1.235 53.335 52.037 0.104 0.000 0.755 21 A CB 0.103 19.214 19.000 0.185 0.000 0.980 21 A HN 1.075 nan 8.150 nan 0.000 0.506 22 H N 0.745 119.749 119.070 -0.111 0.000 2.621 22 H HA 0.443 5.005 4.556 0.011 0.000 0.360 22 H C 0.931 176.007 175.328 -0.419 0.000 1.163 22 H CA -0.800 55.075 56.048 -0.289 0.000 1.194 22 H CB 1.338 31.052 29.762 -0.080 0.000 1.649 22 H HN 0.566 nan 8.280 nan 0.000 0.532 23 K N 1.305 121.175 120.400 -0.883 0.000 2.211 23 K HA -0.042 4.284 4.320 0.010 0.000 0.201 23 K C -0.184 176.271 176.600 -0.242 0.000 1.052 23 K CA 0.469 56.435 56.287 -0.535 0.000 0.973 23 K CB 0.113 32.145 32.500 -0.780 0.000 0.766 23 K HN 0.677 nan 8.250 nan 0.000 0.466 24 D N 1.555 122.033 120.400 0.129 0.000 2.434 24 D HA -0.001 4.645 4.640 0.010 0.000 0.252 24 D C -1.882 174.248 176.300 -0.283 0.000 1.185 24 D CA -1.806 52.154 54.000 -0.066 0.000 0.886 24 D CB 1.430 42.212 40.800 -0.029 0.000 1.148 24 D HN -0.061 nan 8.370 nan 0.000 0.483 25 P HA -0.155 nan 4.420 nan 0.000 0.218 25 P C 1.199 178.510 177.300 0.019 0.000 1.148 25 P CA 1.228 64.135 63.100 -0.323 0.000 0.822 25 P CB 0.050 31.630 31.700 -0.200 0.000 0.784 26 S N -1.886 113.819 115.700 0.008 0.000 2.522 26 S HA 0.005 4.481 4.470 0.010 0.000 0.227 26 S C 1.022 175.743 174.600 0.202 0.000 0.986 26 S CA 0.054 58.313 58.200 0.099 0.000 0.929 26 S CB -0.599 62.616 63.200 0.025 0.000 0.769 26 S HN -0.047 nan 8.310 nan 0.000 0.529 27 R N 1.983 122.512 120.500 0.049 0.000 2.390 27 R HA 0.313 4.659 4.340 0.010 0.000 0.291 27 R C -2.160 173.969 176.300 -0.285 0.000 1.070 27 R CA -2.456 53.591 56.100 -0.089 0.000 1.014 27 R CB -0.523 29.584 30.300 -0.321 0.000 1.007 27 R HN 0.117 nan 8.270 nan 0.000 0.466 28 P HA -0.162 nan 4.420 nan 0.000 0.217 28 P C 0.825 177.562 177.300 -0.939 0.000 1.148 28 P CA 1.597 64.027 63.100 -1.116 0.000 0.828 28 P CB 0.150 31.646 31.700 -0.341 0.000 0.783 29 A N -2.231 120.045 122.820 -0.905 0.000 2.248 29 A HA -0.161 4.165 4.320 0.010 0.000 0.210 29 A C 1.894 179.156 177.584 -0.537 0.000 1.174 29 A CA 1.510 52.748 52.037 -1.331 0.000 0.750 29 A CB -1.324 17.244 19.000 -0.719 0.000 0.780 29 A HN 0.285 nan 8.150 nan 0.000 0.478 30 H N -2.664 116.189 119.070 -0.361 0.000 2.326 30 H HA 0.091 4.655 4.556 0.013 0.000 0.272 30 H C 1.676 177.024 175.328 0.033 0.000 0.949 30 H CA 0.892 56.962 56.048 0.035 0.000 1.175 30 H CB -0.039 29.767 29.762 0.072 0.000 1.462 30 H HN 0.474 nan 8.280 nan 0.000 0.514 31 Y N -0.538 119.841 120.300 0.132 0.000 2.373 31 Y HA 0.080 4.636 4.550 0.010 0.000 0.293 31 Y C 1.855 177.756 175.900 0.002 0.000 1.129 31 Y CA 0.825 58.982 58.100 0.095 0.000 1.226 31 Y CB -1.077 37.447 38.460 0.106 0.000 1.000 31 Y HN 0.044 nan 8.280 nan 0.000 0.549 32 V N 1.942 121.760 119.914 -0.159 0.000 2.323 32 V HA -0.128 3.998 4.120 0.010 0.000 0.244 32 V C -0.239 175.798 176.094 -0.094 0.000 1.041 32 V CA 1.966 64.256 62.300 -0.017 0.000 1.025 32 V CB -1.548 30.303 31.823 0.047 0.000 0.656 32 V HN 0.281 nan 8.190 nan 0.000 0.451 33 P HA -0.143 nan 4.420 nan 0.000 0.218 33 P C 1.724 178.644 177.300 -0.634 0.000 1.148 33 P CA 1.314 64.008 63.100 -0.675 0.000 0.822 33 P CB -0.097 30.764 31.700 -1.398 0.000 0.784 34 R N -1.315 118.922 120.500 -0.438 0.000 2.073 34 R HA -0.193 4.154 4.340 0.010 0.000 0.234 34 R C 2.412 178.692 176.300 -0.034 0.000 1.134 34 R CA 1.577 57.589 56.100 -0.146 0.000 0.952 34 R CB -1.035 29.308 30.300 0.072 0.000 0.850 34 R HN 0.198 nan 8.270 nan 0.000 0.433 35 Y N 0.910 121.167 120.300 -0.072 0.000 2.128 35 Y HA -0.256 4.301 4.550 0.012 0.000 0.284 35 Y C 1.873 177.719 175.900 -0.091 0.000 1.154 35 Y CA 1.359 59.435 58.100 -0.041 0.000 1.149 35 Y CB -0.255 38.208 38.460 0.004 0.000 0.976 35 Y HN 0.004 nan 8.280 nan 0.000 0.505 36 L N 1.057 122.243 121.223 -0.062 0.000 2.042 36 L HA -0.206 4.141 4.340 0.010 0.000 0.210 36 L C 2.674 179.485 176.870 -0.097 0.000 1.076 36 L CA 1.889 56.658 54.840 -0.118 0.000 0.749 36 L CB -1.410 40.565 42.059 -0.140 0.000 0.893 36 L HN 0.309 nan 8.230 nan 0.000 0.432 37 R N -0.148 120.268 120.500 -0.141 0.000 2.096 37 R HA -0.170 4.176 4.340 0.010 0.000 0.235 37 R C 2.047 178.263 176.300 -0.140 0.000 1.127 37 R CA 1.420 57.459 56.100 -0.102 0.000 0.968 37 R CB 0.002 30.252 30.300 -0.084 0.000 0.861 37 R HN 0.484 nan 8.270 nan 0.000 0.440 38 E N -0.005 120.077 120.200 -0.196 0.000 2.106 38 E HA -0.170 4.186 4.350 0.010 0.000 0.192 38 E C 1.480 177.910 176.600 -0.283 0.000 0.984 38 E CA 0.729 57.000 56.400 -0.214 0.000 0.806 38 E CB 0.084 29.646 29.700 -0.230 0.000 0.750 38 E HN 0.324 nan 8.360 nan 0.000 0.458 39 Q N -0.371 119.184 119.800 -0.409 0.000 2.431 39 Q HA 0.048 4.395 4.340 0.010 0.000 0.210 39 Q C 1.002 176.713 176.000 -0.481 0.000 0.958 39 Q CA 0.788 56.331 55.803 -0.433 0.000 0.957 39 Q CB 0.399 28.792 28.738 -0.574 0.000 1.007 39 Q HN 0.449 nan 8.270 nan 0.000 0.511 40 G N -0.201 108.383 108.800 -0.360 0.000 2.141 40 G HA2 -0.293 3.674 3.960 0.010 0.000 0.242 40 G HA3 -0.293 3.674 3.960 0.010 0.000 0.242 40 G C -0.300 174.377 174.900 -0.371 0.000 0.982 40 G CA -0.189 44.701 45.100 -0.349 0.000 0.662 40 G HN 0.371 nan 8.290 nan 0.000 0.527 41 Y N -0.399 119.809 120.300 -0.154 0.000 2.354 41 Y HA 0.611 5.164 4.550 0.004 0.000 0.322 41 Y C 1.071 176.913 175.900 -0.096 0.000 1.253 41 Y CA -0.802 57.225 58.100 -0.122 0.000 1.272 41 Y CB 0.886 39.258 38.460 -0.146 0.000 1.255 41 Y HN 0.136 nan 8.280 nan 0.000 0.500 42 R N 2.432 123.003 120.500 0.120 0.000 2.198 42 R HA 0.470 4.816 4.340 0.010 0.000 0.339 42 R C -1.560 174.770 176.300 0.050 0.000 1.020 42 R CA -0.601 55.534 56.100 0.058 0.000 0.864 42 R CB 0.271 30.598 30.300 0.044 0.000 1.105 42 R HN 0.594 nan 8.270 nan 0.000 0.463 43 V N 3.752 123.682 119.914 0.026 0.000 2.407 43 V HA 0.458 4.584 4.120 0.010 0.000 0.278 43 V C -0.362 175.775 176.094 0.072 0.000 1.037 43 V CA -0.782 61.515 62.300 -0.005 0.000 0.900 43 V CB 1.227 32.966 31.823 -0.140 0.000 0.983 43 V HN 0.638 nan 8.190 nan 0.000 0.459 44 L N 7.420 128.685 121.223 0.070 0.000 2.295 44 L HA 0.510 4.856 4.340 0.010 0.000 0.281 44 L C -2.301 174.644 176.870 0.125 0.000 1.018 44 L CA -1.767 53.129 54.840 0.094 0.000 0.841 44 L CB 2.063 44.161 42.059 0.065 0.000 1.218 44 L HN 0.473 nan 8.230 nan 0.000 0.424 45 P HA 0.138 nan 4.420 nan 0.000 0.276 45 P C -0.761 176.606 177.300 0.112 0.000 1.235 45 P CA -0.152 63.056 63.100 0.179 0.000 0.772 45 P CB 1.818 33.599 31.700 0.134 0.000 0.871 46 V N 4.602 124.586 119.914 0.117 0.000 2.443 46 V HA 0.524 4.650 4.120 0.010 0.000 0.293 46 V C -0.165 175.999 176.094 0.116 0.000 1.021 46 V CA -0.304 62.056 62.300 0.100 0.000 0.848 46 V CB 1.256 33.128 31.823 0.082 0.000 0.998 46 V HN 0.652 nan 8.190 nan 0.000 0.424 47 N N 6.167 124.940 118.700 0.122 0.000 2.999 47 N HA 0.249 4.996 4.740 0.010 0.000 0.244 47 N C -2.341 173.219 175.510 0.083 0.000 1.106 47 N CA -0.890 52.242 53.050 0.136 0.000 1.018 47 N CB 3.221 41.852 38.487 0.241 0.000 1.600 47 N HN 0.202 nan 8.380 nan 0.000 0.621 48 P HA -0.111 nan 4.420 nan 0.000 0.219 48 P C 0.997 178.236 177.300 -0.101 0.000 1.146 48 P CA 0.828 63.923 63.100 -0.008 0.000 0.808 48 P CB 0.460 32.160 31.700 -0.001 0.000 0.779 49 R N -1.019 119.362 120.500 -0.197 0.000 2.193 49 R HA -0.018 4.328 4.340 0.010 0.000 0.229 49 R C 1.108 176.901 176.300 -0.845 0.000 1.110 49 R CA 0.935 56.723 56.100 -0.521 0.000 0.988 49 R CB -0.883 29.005 30.300 -0.686 0.000 0.871 49 R HN 0.369 nan 8.270 nan 0.000 0.458 50 F N 0.282 120.184 119.950 -0.081 0.000 2.814 50 F HA 0.211 4.743 4.527 0.009 0.000 0.326 50 F C 0.784 176.547 175.800 -0.062 0.000 1.159 50 F CA -0.746 57.200 58.000 -0.090 0.000 1.234 50 F CB 0.287 39.209 39.000 -0.130 0.000 1.016 50 F HN -0.198 nan 8.300 nan 0.000 0.510 51 Q N 1.450 121.277 119.800 0.044 0.000 2.269 51 Q HA 0.162 4.508 4.340 0.010 0.000 0.300 51 Q C 1.275 177.295 176.000 0.034 0.000 1.070 51 Q CA 1.758 57.583 55.803 0.037 0.000 0.957 51 Q CB 0.771 29.514 28.738 0.008 0.000 1.131 51 Q HN 0.790 nan 8.270 nan 0.000 0.377 52 G N 3.996 112.815 108.800 0.032 0.000 2.268 52 G HA2 -0.263 3.703 3.960 0.010 0.000 0.240 52 G HA3 -0.263 3.703 3.960 0.010 0.000 0.240 52 G C 0.000 174.911 174.900 0.017 0.000 1.010 52 G CA 0.313 45.425 45.100 0.020 0.000 0.618 52 G HN 0.623 nan 8.290 nan 0.000 0.516 53 E N 1.225 121.445 120.200 0.034 0.000 2.354 53 E HA 0.328 4.685 4.350 0.010 0.000 0.269 53 E C 0.091 176.667 176.600 -0.041 0.000 1.036 53 E CA -0.335 56.072 56.400 0.012 0.000 0.876 53 E CB 0.779 30.514 29.700 0.058 0.000 1.009 53 E HN 0.395 nan 8.360 nan 0.000 0.416 54 E N 3.891 124.055 120.200 -0.060 0.000 2.217 54 E HA 0.112 4.468 4.350 0.010 0.000 0.279 54 E C -1.027 175.459 176.600 -0.190 0.000 1.068 54 E CA 0.011 56.357 56.400 -0.091 0.000 0.882 54 E CB 0.388 30.052 29.700 -0.059 0.000 1.039 54 E HN 0.342 nan 8.360 nan 0.000 0.418 55 L N 5.424 126.475 121.223 -0.286 0.000 2.385 55 L HA 0.289 4.635 4.340 0.010 0.000 0.273 55 L C -0.540 175.968 176.870 -0.602 0.000 0.990 55 L CA -0.954 53.484 54.840 -0.671 0.000 0.821 55 L CB 1.055 42.564 42.059 -0.917 0.000 1.279 55 L HN 0.693 nan 8.230 nan 0.000 0.412 56 F N 1.971 121.865 119.950 -0.093 0.000 3.093 56 F HA -0.228 4.300 4.527 0.002 0.000 0.287 56 F C 1.372 177.143 175.800 -0.049 0.000 0.882 56 F CA 0.876 58.822 58.000 -0.091 0.000 1.063 56 F CB -2.362 36.566 39.000 -0.121 0.000 1.097 56 F HN 0.851 nan 8.300 nan 0.000 0.604 57 G N -1.706 107.115 108.800 0.036 0.000 2.184 57 G HA2 -0.266 3.700 3.960 0.010 0.000 0.264 57 G HA3 -0.266 3.700 3.960 0.010 0.000 0.264 57 G C 0.097 175.009 174.900 0.019 0.000 0.975 57 G CA 0.497 45.614 45.100 0.027 0.000 0.642 57 G HN 0.490 nan 8.290 nan 0.000 0.536 58 E N 0.031 120.241 120.200 0.016 0.000 2.312 58 E HA 0.460 4.816 4.350 0.010 0.000 0.267 58 E C -0.301 176.291 176.600 -0.013 0.000 0.894 58 E CA -0.829 55.581 56.400 0.017 0.000 0.773 58 E CB 1.642 31.374 29.700 0.053 0.000 1.241 58 E HN 0.426 nan 8.360 nan 0.000 0.432 59 E N 0.919 121.118 120.200 -0.002 0.000 2.290 59 E HA 0.383 4.739 4.350 0.010 0.000 0.277 59 E C -0.722 175.882 176.600 0.007 0.000 1.035 59 E CA -0.408 55.989 56.400 -0.006 0.000 0.873 59 E CB 0.792 30.494 29.700 0.004 0.000 1.029 59 E HN 0.517 nan 8.360 nan 0.000 0.419 60 A N 3.732 126.553 122.820 0.001 0.000 2.425 60 A HA 0.363 4.689 4.320 0.010 0.000 0.249 60 A C -0.045 177.566 177.584 0.043 0.000 1.084 60 A CA -0.370 51.684 52.037 0.030 0.000 0.781 60 A CB 0.377 19.404 19.000 0.045 0.000 1.019 60 A HN 0.550 nan 8.150 nan 0.000 0.490 61 V N -0.918 119.028 119.914 0.053 0.000 2.881 61 V HA 0.787 4.913 4.120 0.010 0.000 0.316 61 V C 0.919 177.047 176.094 0.057 0.000 1.070 61 V CA -0.100 62.229 62.300 0.048 0.000 0.976 61 V CB 1.106 32.957 31.823 0.045 0.000 1.038 61 V HN 1.279 nan 8.190 nan 0.000 0.446 62 A N 1.773 124.622 122.820 0.047 0.000 1.970 62 A HA 0.301 4.628 4.320 0.010 0.000 0.216 62 A C 1.411 179.036 177.584 0.069 0.000 1.170 62 A CA 1.294 53.361 52.037 0.050 0.000 0.645 62 A CB -0.320 18.698 19.000 0.030 0.000 0.816 62 A HN 1.414 nan 8.150 nan 0.000 0.447 63 S N -1.927 113.812 115.700 0.066 0.000 2.570 63 S HA 0.549 5.025 4.470 0.010 0.000 0.286 63 S C 0.684 175.329 174.600 0.074 0.000 1.099 63 S CA -0.670 57.578 58.200 0.080 0.000 0.913 63 S CB 0.985 64.225 63.200 0.067 0.000 1.085 63 S HN 0.228 nan 8.310 nan 0.000 0.480 64 L N 2.386 123.660 121.223 0.085 0.000 2.127 64 L HA -0.087 4.259 4.340 0.010 0.000 0.211 64 L C 1.535 178.441 176.870 0.060 0.000 1.089 64 L CA 0.862 55.746 54.840 0.072 0.000 0.757 64 L CB -0.384 41.722 42.059 0.079 0.000 0.899 64 L HN 0.641 nan 8.230 nan 0.000 0.434 65 L N -0.814 120.444 121.223 0.058 0.000 2.551 65 L HA -0.129 4.217 4.340 0.010 0.000 0.228 65 L C 1.661 178.555 176.870 0.040 0.000 1.153 65 L CA 1.306 56.173 54.840 0.046 0.000 0.851 65 L CB -1.223 40.862 42.059 0.043 0.000 0.959 65 L HN 0.273 nan 8.230 nan 0.000 0.451 66 D N -0.314 120.111 120.400 0.042 0.000 2.323 66 D HA 0.057 4.703 4.640 0.010 0.000 0.209 66 D C 1.121 177.442 176.300 0.036 0.000 0.973 66 D CA 0.122 54.143 54.000 0.036 0.000 0.874 66 D CB 0.475 41.297 40.800 0.037 0.000 0.930 66 D HN 0.220 nan 8.370 nan 0.000 0.521 67 L N 1.176 122.423 121.223 0.040 0.000 2.490 67 L HA 0.018 4.365 4.340 0.010 0.000 0.274 67 L C 1.370 178.260 176.870 0.033 0.000 1.201 67 L CA 0.206 55.070 54.840 0.039 0.000 0.869 67 L CB 0.676 42.762 42.059 0.044 0.000 1.123 67 L HN -0.362 nan 8.230 nan 0.000 0.484 68 K N 3.048 123.466 120.400 0.030 0.000 2.493 68 K HA 0.165 4.491 4.320 0.010 0.000 0.207 68 K C -0.292 176.322 176.600 0.024 0.000 1.033 68 K CA 0.107 56.409 56.287 0.025 0.000 1.161 68 K CB 0.147 32.660 32.500 0.022 0.000 0.873 68 K HN 0.733 nan 8.250 nan 0.000 0.491 69 E N -0.654 119.563 120.200 0.028 0.000 2.407 69 E HA 0.413 4.769 4.350 0.010 0.000 0.279 69 E C -2.932 173.687 176.600 0.032 0.000 1.012 69 E CA -1.957 54.459 56.400 0.027 0.000 0.800 69 E CB 1.032 30.748 29.700 0.026 0.000 1.276 69 E HN -0.276 nan 8.360 nan 0.000 0.452 70 P HA 0.095 nan 4.420 nan 0.000 0.267 70 P C -0.994 176.332 177.300 0.043 0.000 1.200 70 P CA -0.375 62.746 63.100 0.036 0.000 0.772 70 P CB 0.603 32.322 31.700 0.032 0.000 0.855 71 V N 3.309 123.254 119.914 0.052 0.000 2.384 71 V HA 0.103 4.230 4.120 0.010 0.000 0.287 71 V C 0.764 176.907 176.094 0.082 0.000 1.020 71 V CA -0.111 62.225 62.300 0.060 0.000 0.850 71 V CB 1.482 33.340 31.823 0.058 0.000 0.987 71 V HN 0.565 nan 8.190 nan 0.000 0.436 72 D N 3.725 124.180 120.400 0.092 0.000 2.162 72 D HA 0.155 4.802 4.640 0.010 0.000 0.203 72 D C 0.393 176.825 176.300 0.219 0.000 0.967 72 D CA 1.478 55.568 54.000 0.149 0.000 0.840 72 D CB 0.751 41.622 40.800 0.119 0.000 0.972 72 D HN 0.397 nan 8.370 nan 0.000 0.482 73 I N 1.045 121.689 120.570 0.124 0.000 2.569 73 I HA 0.184 4.360 4.170 0.010 0.000 0.290 73 I C -1.187 174.957 176.117 0.044 0.000 1.088 73 I CA -0.956 60.397 61.300 0.088 0.000 1.047 73 I CB 2.965 40.969 38.000 0.006 0.000 1.237 73 I HN -0.230 nan 8.210 nan 0.000 0.421 74 L N 5.829 127.093 121.223 0.068 0.000 2.283 74 L HA 0.450 4.797 4.340 0.010 0.000 0.281 74 L C -0.578 176.335 176.870 0.071 0.000 1.033 74 L CA 0.044 54.921 54.840 0.063 0.000 0.848 74 L CB 0.714 42.818 42.059 0.076 0.000 1.226 74 L HN 0.404 nan 8.230 nan 0.000 0.429 75 D N 3.857 124.273 120.400 0.028 0.000 2.365 75 D HA 0.242 4.888 4.640 0.010 0.000 0.237 75 D C -0.793 175.499 176.300 -0.014 0.000 1.190 75 D CA 0.006 53.994 54.000 -0.019 0.000 0.867 75 D CB 1.009 41.762 40.800 -0.078 0.000 1.050 75 D HN 0.273 nan 8.370 nan 0.000 0.491 76 V N 5.472 125.339 119.914 -0.079 0.000 2.383 76 V HA 0.232 4.358 4.120 0.010 0.000 0.275 76 V C 0.646 176.593 176.094 -0.245 0.000 1.036 76 V CA -0.394 61.854 62.300 -0.087 0.000 0.889 76 V CB 0.911 32.698 31.823 -0.061 0.000 0.985 76 V HN 0.490 nan 8.190 nan 0.000 0.459 77 F N 2.377 122.321 119.950 -0.011 0.000 2.678 77 F HA 0.327 4.859 4.527 0.008 0.000 0.305 77 F C 1.489 177.284 175.800 -0.009 0.000 1.090 77 F CA -0.394 57.606 58.000 -0.001 0.000 1.272 77 F CB 0.383 39.390 39.000 0.011 0.000 1.060 77 F HN 0.334 nan 8.300 nan 0.000 0.576 78 R N 2.620 123.171 120.500 0.086 0.000 2.543 78 R HA 0.184 4.530 4.340 0.010 0.000 0.277 78 R C -2.397 173.898 176.300 -0.009 0.000 1.074 78 R CA -1.486 54.638 56.100 0.038 0.000 1.076 78 R CB -0.389 29.893 30.300 -0.031 0.000 0.993 78 R HN -0.061 nan 8.270 nan 0.000 0.459 79 P HA 0.080 nan 4.420 nan 0.000 0.270 79 P C -2.102 175.171 177.300 -0.045 0.000 1.223 79 P CA -1.366 61.734 63.100 0.000 0.000 0.785 79 P CB 0.130 31.847 31.700 0.028 0.000 0.923 80 P HA -0.170 nan 4.420 nan 0.000 0.216 80 P C 1.489 178.788 177.300 -0.002 0.000 1.150 80 P CA 1.863 64.962 63.100 -0.001 0.000 0.843 80 P CB -0.449 31.314 31.700 0.105 0.000 0.787 81 S N -1.688 114.025 115.700 0.021 0.000 2.603 81 S HA 0.148 4.625 4.470 0.010 0.000 0.229 81 S C 1.590 176.173 174.600 -0.028 0.000 0.972 81 S CA 0.734 58.946 58.200 0.019 0.000 0.935 81 S CB -0.785 62.432 63.200 0.029 0.000 0.769 81 S HN 0.135 nan 8.310 nan 0.000 0.536 82 A N 0.441 123.226 122.820 -0.058 0.000 2.419 82 A HA 0.543 4.870 4.320 0.010 0.000 0.233 82 A C 1.723 179.278 177.584 -0.048 0.000 1.217 82 A CA -0.280 51.736 52.037 -0.035 0.000 0.944 82 A CB -0.170 18.857 19.000 0.045 0.000 1.025 82 A HN 0.442 nan 8.150 nan 0.000 0.524 83 L N -0.688 120.388 121.223 -0.245 0.000 2.056 83 L HA -0.165 4.181 4.340 0.010 0.000 0.207 83 L C 2.558 179.268 176.870 -0.265 0.000 1.078 83 L CA 1.017 55.556 54.840 -0.501 0.000 0.749 83 L CB -0.514 40.846 42.059 -1.165 0.000 0.901 83 L HN 0.286 nan 8.230 nan 0.000 0.433 84 M N -0.372 119.092 119.600 -0.228 0.000 2.149 84 M HA -0.204 4.283 4.480 0.010 0.000 0.261 84 M C 1.625 177.949 176.300 0.039 0.000 1.064 84 M CA 1.554 56.856 55.300 0.003 0.000 1.102 84 M CB -1.115 31.475 32.600 -0.018 0.000 1.369 84 M HN 0.195 nan 8.290 nan 0.000 0.408 85 D N -1.314 119.059 120.400 -0.045 0.000 2.348 85 D HA -0.097 4.549 4.640 0.010 0.000 0.216 85 D C 1.786 178.019 176.300 -0.111 0.000 0.970 85 D CA 0.817 54.760 54.000 -0.094 0.000 0.889 85 D CB -0.136 40.559 40.800 -0.176 0.000 0.912 85 D HN 0.448 nan 8.370 nan 0.000 0.524 86 H N -0.157 118.938 119.070 0.041 0.000 2.595 86 H HA 0.169 4.731 4.556 0.010 0.000 0.265 86 H C 2.255 177.682 175.328 0.166 0.000 0.953 86 H CA -0.191 55.905 56.048 0.081 0.000 1.197 86 H CB 0.559 30.352 29.762 0.052 0.000 1.438 86 H HN 0.120 nan 8.280 nan 0.000 0.531 87 L N 1.256 122.689 121.223 0.350 0.000 2.034 87 L HA -0.187 4.159 4.340 0.010 0.000 0.217 87 L C -0.615 176.330 176.870 0.124 0.000 1.077 87 L CA 1.808 56.807 54.840 0.267 0.000 0.769 87 L CB -1.032 41.138 42.059 0.185 0.000 0.890 87 L HN 0.241 nan 8.230 nan 0.000 0.435 88 P HA -0.219 nan 4.420 nan 0.000 0.215 88 P C 1.192 178.533 177.300 0.068 0.000 1.157 88 P CA 1.802 64.938 63.100 0.060 0.000 0.868 88 P CB -0.108 31.620 31.700 0.046 0.000 0.788 89 E N -0.706 119.553 120.200 0.098 0.000 2.208 89 E HA -0.086 4.270 4.350 0.010 0.000 0.193 89 E C 1.715 178.373 176.600 0.097 0.000 0.988 89 E CA 0.861 57.319 56.400 0.098 0.000 0.828 89 E CB -1.089 28.687 29.700 0.127 0.000 0.763 89 E HN -0.003 nan 8.360 nan 0.000 0.478 90 V N 1.628 121.615 119.914 0.122 0.000 2.270 90 V HA -0.224 3.903 4.120 0.010 0.000 0.245 90 V C 2.449 178.568 176.094 0.042 0.000 1.043 90 V CA 1.560 63.921 62.300 0.101 0.000 1.014 90 V CB -0.450 31.466 31.823 0.155 0.000 0.645 90 V HN 0.299 nan 8.190 nan 0.000 0.447 91 L N 0.073 121.306 121.223 0.016 0.000 2.131 91 L HA -0.168 4.178 4.340 0.010 0.000 0.210 91 L C 2.653 179.530 176.870 0.011 0.000 1.092 91 L CA 1.486 56.321 54.840 -0.008 0.000 0.759 91 L CB -0.739 41.307 42.059 -0.021 0.000 0.903 91 L HN 0.376 nan 8.230 nan 0.000 0.435 92 A N -0.013 122.823 122.820 0.026 0.000 1.898 92 A HA -0.185 4.141 4.320 0.010 0.000 0.216 92 A C 2.211 179.813 177.584 0.031 0.000 1.181 92 A CA 1.462 53.515 52.037 0.027 0.000 0.620 92 A CB -0.569 18.451 19.000 0.033 0.000 0.819 92 A HN 0.346 nan 8.150 nan 0.000 0.442 93 L N -1.209 120.037 121.223 0.039 0.000 2.141 93 L HA 0.069 4.416 4.340 0.010 0.000 0.209 93 L C 1.187 178.080 176.870 0.037 0.000 1.094 93 L CA 1.306 56.171 54.840 0.041 0.000 0.763 93 L CB -0.309 41.781 42.059 0.051 0.000 0.908 93 L HN 0.460 nan 8.230 nan 0.000 0.437 94 R N 0.331 120.850 120.500 0.032 0.000 3.059 94 R HA -0.125 4.222 4.340 0.010 0.000 0.251 94 R C -2.165 174.160 176.300 0.043 0.000 0.886 94 R CA 0.281 56.398 56.100 0.028 0.000 0.634 94 R CB -1.491 28.823 30.300 0.024 0.000 1.282 94 R HN 0.405 nan 8.270 nan 0.000 0.487 95 P HA 0.046 nan 4.420 nan 0.000 0.274 95 P C 0.794 178.147 177.300 0.089 0.000 1.237 95 P CA 0.335 63.478 63.100 0.071 0.000 0.793 95 P CB 0.712 32.454 31.700 0.071 0.000 0.977 96 G N 0.482 109.367 108.800 0.141 0.000 2.443 96 G HA2 0.037 4.004 3.960 0.010 0.000 0.219 96 G HA3 0.037 4.004 3.960 0.010 0.000 0.219 96 G C 0.153 175.169 174.900 0.193 0.000 1.131 96 G CA 0.723 45.955 45.100 0.220 0.000 0.775 96 G HN 0.514 nan 8.290 nan 0.000 0.547 97 L N -0.518 120.768 121.223 0.105 0.000 2.549 97 L HA 0.608 4.954 4.340 0.010 0.000 0.259 97 L C -1.375 175.509 176.870 0.024 0.000 0.934 97 L CA -0.789 54.022 54.840 -0.048 0.000 0.865 97 L CB 2.363 44.212 42.059 -0.351 0.000 1.352 97 L HN -0.165 nan 8.230 nan 0.000 0.410 98 V N 3.971 123.894 119.914 0.014 0.000 2.398 98 V HA 0.421 4.548 4.120 0.010 0.000 0.286 98 V C -1.140 175.005 176.094 0.085 0.000 1.026 98 V CA -0.312 62.029 62.300 0.069 0.000 0.868 98 V CB 1.749 33.609 31.823 0.062 0.000 0.982 98 V HN 0.772 nan 8.190 nan 0.000 0.443 99 W N 7.237 128.492 121.300 -0.074 0.000 2.336 99 W HA 0.527 5.195 4.660 0.013 0.000 0.315 99 W C -1.368 175.069 176.519 -0.136 0.000 1.016 99 W CA -0.968 56.311 57.345 -0.109 0.000 1.318 99 W CB 1.481 30.860 29.460 -0.134 0.000 1.247 99 W HN 0.420 nan 8.180 nan 0.000 0.414 100 L N 6.619 127.752 121.223 -0.149 0.000 2.281 100 L HA 0.138 4.484 4.340 0.010 0.000 0.285 100 L C 1.157 177.942 176.870 -0.141 0.000 1.074 100 L CA -0.415 54.356 54.840 -0.115 0.000 0.817 100 L CB 0.786 42.785 42.059 -0.101 0.000 1.168 100 L HN 0.295 nan 8.230 nan 0.000 0.434 101 Q N 1.411 121.119 119.800 -0.153 0.000 2.584 101 Q HA 0.125 4.472 4.340 0.010 0.000 0.218 101 Q C 0.142 176.090 176.000 -0.086 0.000 1.079 101 Q CA -0.109 55.593 55.803 -0.168 0.000 1.008 101 Q CB 0.605 28.991 28.738 -0.587 0.000 1.267 101 Q HN 0.594 nan 8.270 nan 0.000 0.586 102 S N -0.007 115.679 115.700 -0.024 0.000 2.573 102 S HA 0.162 4.638 4.470 0.010 0.000 0.297 102 S C 0.991 175.592 174.600 0.001 0.000 1.280 102 S CA 0.748 58.950 58.200 0.004 0.000 1.061 102 S CB -0.109 63.117 63.200 0.044 0.000 0.812 102 S HN 0.825 nan 8.310 nan 0.000 0.500 103 G N 2.318 111.115 108.800 -0.005 0.000 2.153 103 G HA2 -0.255 3.712 3.960 0.010 0.000 0.252 103 G HA3 -0.255 3.712 3.960 0.010 0.000 0.252 103 G C -0.066 174.830 174.900 -0.007 0.000 0.994 103 G CA 0.062 45.162 45.100 0.001 0.000 0.698 103 G HN 0.681 nan 8.290 nan 0.000 0.521 104 I N 0.728 121.282 120.570 -0.027 0.000 2.411 104 I HA 0.557 4.733 4.170 0.010 0.000 0.284 104 I C -0.081 176.019 176.117 -0.029 0.000 1.012 104 I CA -0.886 60.395 61.300 -0.032 0.000 1.119 104 I CB 1.324 39.288 38.000 -0.060 0.000 1.261 104 I HN -0.091 nan 8.210 nan 0.000 0.448 105 R N 4.284 124.785 120.500 0.003 0.000 2.725 105 R HA 0.555 4.901 4.340 0.010 0.000 0.277 105 R C -1.032 175.328 176.300 0.099 0.000 0.987 105 R CA -0.932 55.183 56.100 0.025 0.000 0.901 105 R CB 2.163 32.460 30.300 -0.006 0.000 1.207 105 R HN 0.556 nan 8.270 nan 0.000 0.463 106 H N 2.888 121.972 119.070 0.024 0.000 3.225 106 H HA 0.157 4.720 4.556 0.011 0.000 0.338 106 H C -2.205 173.185 175.328 0.103 0.000 1.433 106 H CA -1.264 54.817 56.048 0.054 0.000 1.648 106 H CB 1.648 31.434 29.762 0.041 0.000 2.064 106 H HN 0.113 nan 8.280 nan 0.000 0.587 107 P HA -0.262 nan 4.420 nan 0.000 0.218 107 P C 1.478 178.817 177.300 0.065 0.000 1.165 107 P CA 2.127 65.214 63.100 -0.022 0.000 0.922 107 P CB 0.388 32.030 31.700 -0.097 0.000 0.794 108 E N -1.680 118.568 120.200 0.081 0.000 2.051 108 E HA -0.217 4.139 4.350 0.010 0.000 0.192 108 E C 1.941 178.706 176.600 0.274 0.000 0.991 108 E CA 0.910 57.417 56.400 0.179 0.000 0.799 108 E CB -0.809 29.022 29.700 0.218 0.000 0.748 108 E HN 0.100 nan 8.360 nan 0.000 0.449 109 F N 1.635 121.808 119.950 0.373 0.000 2.126 109 F HA -0.148 4.384 4.527 0.008 0.000 0.299 109 F C 1.951 177.799 175.800 0.081 0.000 1.096 109 F CA 2.029 60.121 58.000 0.153 0.000 1.255 109 F CB -0.014 39.008 39.000 0.037 0.000 0.997 109 F HN 0.071 nan 8.300 nan 0.000 0.479 110 E N -0.047 120.278 120.200 0.208 0.000 2.106 110 E HA -0.225 4.131 4.350 0.010 0.000 0.192 110 E C 2.187 178.762 176.600 -0.043 0.000 0.984 110 E CA 1.064 57.492 56.400 0.046 0.000 0.806 110 E CB -0.256 29.497 29.700 0.088 0.000 0.750 110 E HN 0.353 nan 8.360 nan 0.000 0.458 111 K N 0.975 121.371 120.400 -0.007 0.000 2.097 111 K HA -0.109 4.217 4.320 0.010 0.000 0.205 111 K C 2.122 178.685 176.600 -0.061 0.000 1.050 111 K CA 1.102 57.373 56.287 -0.027 0.000 0.938 111 K CB -0.068 32.430 32.500 -0.004 0.000 0.718 111 K HN 0.070 nan 8.250 nan 0.000 0.442 112 A N 1.508 124.276 122.820 -0.087 0.000 1.933 112 A HA -0.103 4.223 4.320 0.010 0.000 0.218 112 A C 2.144 179.629 177.584 -0.166 0.000 1.175 112 A CA 1.100 53.066 52.037 -0.119 0.000 0.628 112 A CB -0.459 18.458 19.000 -0.138 0.000 0.814 112 A HN 0.312 nan 8.150 nan 0.000 0.444 113 L N -0.596 120.480 121.223 -0.246 0.000 2.072 113 L HA -0.168 4.178 4.340 0.010 0.000 0.205 113 L C 2.652 179.448 176.870 -0.124 0.000 1.079 113 L CA 1.785 56.492 54.840 -0.222 0.000 0.752 113 L CB -0.428 41.457 42.059 -0.290 0.000 0.906 113 L HN 0.520 nan 8.230 nan 0.000 0.436 114 K N 0.893 121.233 120.400 -0.101 0.000 2.009 114 K HA -0.233 4.093 4.320 0.010 0.000 0.210 114 K C 1.816 178.384 176.600 -0.052 0.000 1.049 114 K CA 1.809 58.056 56.287 -0.066 0.000 0.929 114 K CB -0.086 32.382 32.500 -0.054 0.000 0.714 114 K HN 0.318 nan 8.250 nan 0.000 0.440 115 E N -0.081 120.088 120.200 -0.053 0.000 2.160 115 E HA -0.175 4.181 4.350 0.010 0.000 0.195 115 E C 1.638 178.215 176.600 -0.038 0.000 0.991 115 E CA 1.087 57.464 56.400 -0.040 0.000 0.810 115 E CB -0.111 29.567 29.700 -0.037 0.000 0.742 115 E HN 0.475 nan 8.360 nan 0.000 0.466 116 A N 0.249 123.039 122.820 -0.051 0.000 2.252 116 A HA 0.239 4.565 4.320 0.010 0.000 0.207 116 A C 1.592 179.158 177.584 -0.030 0.000 1.194 116 A CA 0.720 52.733 52.037 -0.041 0.000 0.809 116 A CB -0.407 18.560 19.000 -0.055 0.000 0.814 116 A HN 0.319 nan 8.150 nan 0.000 0.482 117 G N -0.762 108.021 108.800 -0.029 0.000 2.160 117 G HA2 -0.229 3.737 3.960 0.010 0.000 0.251 117 G HA3 -0.229 3.737 3.960 0.010 0.000 0.251 117 G C -0.020 174.872 174.900 -0.014 0.000 1.008 117 G CA 0.391 45.481 45.100 -0.016 0.000 0.724 117 G HN 0.523 nan 8.290 nan 0.000 0.514 118 I N 1.398 121.949 120.570 -0.032 0.000 2.330 118 I HA 0.294 4.471 4.170 0.010 0.000 0.289 118 I C -1.965 174.125 176.117 -0.046 0.000 1.001 118 I CA -2.505 58.777 61.300 -0.030 0.000 1.193 118 I CB 1.717 39.690 38.000 -0.045 0.000 1.345 118 I HN -0.148 nan 8.210 nan 0.000 0.461 119 P HA 0.106 nan 4.420 nan 0.000 0.266 119 P C -0.831 176.412 177.300 -0.095 0.000 1.195 119 P CA -0.040 63.015 63.100 -0.074 0.000 0.768 119 P CB 0.750 32.392 31.700 -0.096 0.000 0.838 120 V N 3.665 123.512 119.914 -0.111 0.000 2.709 120 V HA 0.367 4.494 4.120 0.010 0.000 0.308 120 V C -0.231 175.742 176.094 -0.202 0.000 1.062 120 V CA -0.656 61.569 62.300 -0.124 0.000 0.901 120 V CB 2.569 34.338 31.823 -0.090 0.000 1.003 120 V HN 0.187 nan 8.190 nan 0.000 0.425 121 V N 3.404 123.127 119.914 -0.317 0.000 2.487 121 V HA 0.898 5.025 4.120 0.010 0.000 0.298 121 V C 0.135 175.860 176.094 -0.615 0.000 1.028 121 V CA -0.324 61.636 62.300 -0.568 0.000 0.860 121 V CB 1.688 32.897 31.823 -1.024 0.000 0.991 121 V HN 1.054 nan 8.190 nan 0.000 0.427 122 A N 2.928 125.471 122.820 -0.461 0.000 2.413 122 A HA 0.756 5.083 4.320 0.010 0.000 0.307 122 A C 0.011 177.417 177.584 -0.295 0.000 1.087 122 A CA -0.373 51.462 52.037 -0.337 0.000 0.750 122 A CB 1.097 19.997 19.000 -0.166 0.000 1.296 122 A HN 0.896 nan 8.150 nan 0.000 0.423 123 D N -0.050 120.219 120.400 -0.218 0.000 2.697 123 D HA -0.130 4.517 4.640 0.010 0.000 0.238 123 D C -0.138 176.088 176.300 -0.124 0.000 1.152 123 D CA 1.343 55.262 54.000 -0.134 0.000 0.666 123 D CB -0.770 39.975 40.800 -0.092 0.000 1.037 123 D HN 0.663 nan 8.370 nan 0.000 0.423 124 R N -0.276 120.147 120.500 -0.129 0.000 2.668 124 R HA 0.480 4.826 4.340 0.010 0.000 0.272 124 R C -0.810 175.670 176.300 0.299 0.000 1.019 124 R CA -0.726 55.388 56.100 0.023 0.000 0.894 124 R CB 1.927 32.172 30.300 -0.092 0.000 1.228 124 R HN 0.231 nan 8.270 nan 0.000 0.460 125 C N 4.176 123.642 119.300 0.276 0.000 2.303 125 C HA 0.169 4.635 4.460 0.010 0.000 0.341 125 C C 1.892 177.024 174.990 0.237 0.000 1.244 125 C CA -0.556 58.602 59.018 0.233 0.000 1.765 125 C CB -0.670 27.147 27.740 0.129 0.000 2.379 125 C HN 0.842 nan 8.230 nan 0.000 0.530 126 L N 6.254 127.481 121.223 0.005 0.000 2.079 126 L HA -0.128 4.218 4.340 0.010 0.000 0.210 126 L C 2.213 178.957 176.870 -0.210 0.000 1.081 126 L CA 2.281 56.792 54.840 -0.548 0.000 0.752 126 L CB -0.798 40.615 42.059 -1.077 0.000 0.896 126 L HN 0.896 nan 8.230 nan 0.000 0.433 127 M N -1.997 117.522 119.600 -0.135 0.000 2.067 127 M HA -0.192 4.294 4.480 0.010 0.000 0.260 127 M C 2.068 178.251 176.300 -0.195 0.000 1.069 127 M CA 2.123 57.267 55.300 -0.261 0.000 1.117 127 M CB -0.181 32.212 32.600 -0.345 0.000 1.334 127 M HN 0.097 nan 8.290 nan 0.000 0.407 128 V N 1.063 120.935 119.914 -0.069 0.000 2.287 128 V HA -0.268 3.858 4.120 0.010 0.000 0.248 128 V C 2.453 178.581 176.094 0.056 0.000 1.053 128 V CA 2.023 64.320 62.300 -0.006 0.000 1.027 128 V CB -0.901 30.948 31.823 0.042 0.000 0.646 128 V HN 0.504 nan 8.190 nan 0.000 0.447 129 E N -0.762 119.510 120.200 0.120 0.000 2.110 129 E HA -0.210 4.146 4.350 0.010 0.000 0.193 129 E C 2.162 178.846 176.600 0.140 0.000 0.988 129 E CA 1.251 57.749 56.400 0.164 0.000 0.804 129 E CB -0.544 29.371 29.700 0.358 0.000 0.745 129 E HN 0.718 nan 8.360 nan 0.000 0.458 130 H N 1.151 120.280 119.070 0.097 0.000 2.353 130 H HA -0.022 4.541 4.556 0.012 0.000 0.300 130 H C 1.818 177.338 175.328 0.321 0.000 1.090 130 H CA 1.540 57.765 56.048 0.296 0.000 1.327 130 H CB 0.378 30.391 29.762 0.418 0.000 1.383 130 H HN 0.047 nan 8.280 nan 0.000 0.508 131 K N 0.300 120.874 120.400 0.291 0.000 2.026 131 K HA -0.147 4.179 4.320 0.010 0.000 0.208 131 K C 2.518 179.165 176.600 0.078 0.000 1.048 131 K CA 1.232 57.645 56.287 0.210 0.000 0.929 131 K CB -0.070 32.492 32.500 0.103 0.000 0.713 131 K HN 0.184 nan 8.250 nan 0.000 0.439 132 R N 1.064 121.579 120.500 0.025 0.000 2.120 132 R HA -0.098 4.249 4.340 0.010 0.000 0.234 132 R C 1.933 178.165 176.300 -0.112 0.000 1.123 132 R CA 1.121 57.206 56.100 -0.024 0.000 0.975 132 R CB -0.049 30.245 30.300 -0.010 0.000 0.866 132 R HN 0.163 nan 8.270 nan 0.000 0.446 133 L N -0.878 120.194 121.223 -0.251 0.000 2.307 133 L HA 0.069 4.415 4.340 0.010 0.000 0.211 133 L C 0.994 177.431 176.870 -0.722 0.000 1.099 133 L CA 0.613 55.130 54.840 -0.538 0.000 0.816 133 L CB 0.152 41.728 42.059 -0.804 0.000 0.952 133 L HN 0.137 nan 8.230 nan 0.000 0.455 134 F N -1.000 118.889 119.950 -0.102 0.000 2.661 134 F HA 0.219 4.754 4.527 0.013 0.000 0.306 134 F C 1.712 177.491 175.800 -0.036 0.000 1.094 134 F CA -0.247 57.690 58.000 -0.105 0.000 1.254 134 F CB 0.349 39.202 39.000 -0.245 0.000 1.040 134 F HN -0.108 nan 8.300 nan 0.000 0.562 135 R N -0.528 120.023 120.500 0.085 0.000 2.702 135 R HA 0.479 4.825 4.340 0.010 0.000 0.223 135 R C 0.741 177.065 176.300 0.039 0.000 0.953 135 R CA 0.519 56.669 56.100 0.082 0.000 1.068 135 R CB 0.830 31.197 30.300 0.112 0.000 1.600 135 R HN 0.185 nan 8.270 nan 0.000 0.602 136 G N 0.000 108.806 108.800 0.011 0.000 5.446 136 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 136 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 136 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925