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 2bj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKELV 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 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N 4.603 124.818 120.200 0.025 0.000 2.313 2 E HA 0.521 4.872 4.350 0.001 0.000 0.280 2 E C -1.973 174.648 176.600 0.035 0.000 0.898 2 E CA -0.505 55.911 56.400 0.026 0.000 0.803 2 E CB 1.355 31.068 29.700 0.022 0.000 1.286 2 E HN 0.864 nan 8.360 nan 0.000 0.401 3 L N 5.615 126.862 121.223 0.039 0.000 2.292 3 L HA 0.512 4.853 4.340 0.001 0.000 0.284 3 L C -0.049 176.859 176.870 0.064 0.000 1.065 3 L CA -0.706 54.166 54.840 0.054 0.000 0.806 3 L CB 1.065 43.154 42.059 0.049 0.000 1.175 3 L HN 0.553 nan 8.230 nan 0.000 0.431 4 I N 3.803 124.428 120.570 0.091 0.000 2.377 4 I HA 0.388 4.559 4.170 0.001 0.000 0.293 4 I C 0.011 176.246 176.117 0.197 0.000 0.987 4 I CA -0.486 60.883 61.300 0.116 0.000 1.185 4 I CB 1.819 39.874 38.000 0.091 0.000 1.341 4 I HN 0.559 nan 8.210 nan 0.000 0.455 5 R N 6.908 127.510 120.500 0.169 0.000 2.387 5 R HA 0.592 4.932 4.340 0.001 0.000 0.314 5 R C -1.586 174.848 176.300 0.223 0.000 0.958 5 R CA -0.437 55.749 56.100 0.145 0.000 0.846 5 R CB 1.016 31.346 30.300 0.050 0.000 1.147 5 R HN 0.523 nan 8.270 nan 0.000 0.447 6 F N 0.117 120.065 119.950 -0.003 0.000 2.613 6 F HA 0.629 5.157 4.527 0.001 0.000 0.314 6 F C -1.073 174.720 175.800 -0.011 0.000 1.075 6 F CA -1.083 56.912 58.000 -0.008 0.000 0.945 6 F CB 1.622 40.614 39.000 -0.012 0.000 1.310 6 F HN 0.167 nan 8.300 nan 0.000 0.467 7 S N 2.234 117.953 115.700 0.031 0.000 2.593 7 S HA 0.854 5.325 4.470 0.001 0.000 0.297 7 S C -0.489 174.114 174.600 0.006 0.000 1.112 7 S CA -0.680 57.480 58.200 -0.066 0.000 1.043 7 S CB 1.336 64.523 63.200 -0.022 0.000 1.054 7 S HN 0.761 nan 8.310 nan 0.000 0.516 8 I N -1.334 119.203 120.570 -0.055 0.000 2.865 8 I HA 0.704 4.875 4.170 0.001 0.000 0.302 8 I C -1.026 175.071 176.117 -0.033 0.000 1.140 8 I CA -0.747 60.546 61.300 -0.012 0.000 1.021 8 I CB 2.406 40.394 38.000 -0.019 0.000 1.233 8 I HN 0.360 nan 8.210 nan 0.000 0.427 9 S N 5.654 121.341 115.700 -0.023 0.000 2.566 9 S HA 0.642 5.113 4.470 0.001 0.000 0.324 9 S C -0.395 174.182 174.600 -0.038 0.000 1.081 9 S CA -0.540 57.643 58.200 -0.028 0.000 1.105 9 S CB 0.887 64.076 63.200 -0.018 0.000 0.981 9 S HN 0.350 nan 8.310 nan 0.000 0.464 10 I N 3.370 123.913 120.570 -0.044 0.000 2.562 10 I HA 0.430 4.601 4.170 0.001 0.000 0.301 10 I C -2.322 173.771 176.117 -0.039 0.000 1.003 10 I CA -2.846 58.421 61.300 -0.055 0.000 1.127 10 I CB 0.826 38.781 38.000 -0.075 0.000 1.304 10 I HN 0.286 nan 8.210 nan 0.000 0.446 11 P HA 0.062 nan 4.420 nan 0.000 0.261 11 P C 1.042 178.332 177.300 -0.017 0.000 1.203 11 P CA 0.142 63.227 63.100 -0.026 0.000 0.767 11 P CB 0.516 32.199 31.700 -0.028 0.000 0.785 12 S N 3.674 119.367 115.700 -0.011 0.000 2.389 12 S HA -0.267 4.204 4.470 0.001 0.000 0.231 12 S C 1.642 176.244 174.600 0.004 0.000 1.052 12 S CA 1.170 59.369 58.200 -0.003 0.000 1.053 12 S CB -0.467 62.731 63.200 -0.003 0.000 0.886 12 S HN 0.303 nan 8.310 nan 0.000 0.456 13 K N 0.765 121.166 120.400 0.002 0.000 2.155 13 K HA 0.221 4.542 4.320 0.001 0.000 0.203 13 K C 2.094 178.703 176.600 0.014 0.000 1.052 13 K CA 0.728 57.019 56.287 0.007 0.000 0.948 13 K CB -0.836 31.666 32.500 0.003 0.000 0.728 13 K HN 0.444 nan 8.250 nan 0.000 0.448 14 L N 1.042 122.269 121.223 0.006 0.000 2.027 14 L HA -0.106 4.235 4.340 0.001 0.000 0.206 14 L C 2.146 179.040 176.870 0.039 0.000 1.074 14 L CA 1.266 56.110 54.840 0.007 0.000 0.745 14 L CB -0.624 41.419 42.059 -0.028 0.000 0.898 14 L HN 0.034 nan 8.230 nan 0.000 0.433 15 L N -0.047 121.195 121.223 0.032 0.000 2.017 15 L HA -0.218 4.122 4.340 0.001 0.000 0.208 15 L C 2.541 179.478 176.870 0.112 0.000 1.073 15 L CA 2.194 57.084 54.840 0.084 0.000 0.745 15 L CB -0.833 41.253 42.059 0.044 0.000 0.894 15 L HN 0.571 nan 8.230 nan 0.000 0.432 16 E N -0.608 119.627 120.200 0.058 0.000 2.118 16 E HA -0.331 4.020 4.350 0.001 0.000 0.195 16 E C 2.123 178.750 176.600 0.045 0.000 0.992 16 E CA 1.487 57.911 56.400 0.040 0.000 0.804 16 E CB -0.056 29.657 29.700 0.021 0.000 0.741 16 E HN 0.352 nan 8.360 nan 0.000 0.458 17 K N 0.269 120.706 120.400 0.062 0.000 2.062 17 K HA -0.140 4.181 4.320 0.001 0.000 0.205 17 K C 1.796 178.454 176.600 0.096 0.000 1.051 17 K CA 1.230 57.554 56.287 0.061 0.000 0.941 17 K CB -0.783 31.751 32.500 0.057 0.000 0.719 17 K HN 0.189 nan 8.250 nan 0.000 0.440 18 F N 2.186 122.113 119.950 -0.038 0.000 2.046 18 F HA -0.215 4.313 4.527 0.001 0.000 0.297 18 F C 1.704 177.470 175.800 -0.056 0.000 1.123 18 F CA 2.187 60.154 58.000 -0.055 0.000 1.199 18 F CB -0.726 38.234 39.000 -0.068 0.000 0.972 18 F HN 0.139 nan 8.300 nan 0.000 0.474 19 D N 0.004 120.350 120.400 -0.090 0.000 2.133 19 D HA -0.292 4.349 4.640 0.001 0.000 0.192 19 D C 2.241 178.443 176.300 -0.162 0.000 1.001 19 D CA 1.801 55.686 54.000 -0.192 0.000 0.844 19 D CB -0.632 40.134 40.800 -0.055 0.000 0.944 19 D HN 0.525 nan 8.370 nan 0.000 0.447 20 Q N 0.336 120.088 119.800 -0.079 0.000 2.077 20 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 20 Q C 2.446 178.402 176.000 -0.074 0.000 0.989 20 Q CA 1.340 57.110 55.803 -0.056 0.000 0.853 20 Q CB -0.156 28.569 28.738 -0.022 0.000 0.907 20 Q HN 0.324 nan 8.270 nan 0.000 0.418 21 I N 1.156 121.670 120.570 -0.093 0.000 2.163 21 I HA -0.272 3.899 4.170 0.001 0.000 0.240 21 I C 2.486 178.531 176.117 -0.121 0.000 1.081 21 I CA 1.194 62.443 61.300 -0.085 0.000 1.353 21 I CB -0.487 37.481 38.000 -0.052 0.000 1.054 21 I HN 0.429 nan 8.210 nan 0.000 0.407 22 I N -0.945 119.452 120.570 -0.289 0.000 2.530 22 I HA -0.264 3.907 4.170 0.001 0.000 0.257 22 I C 2.260 178.357 176.117 -0.034 0.000 1.179 22 I CA 1.630 62.792 61.300 -0.230 0.000 1.440 22 I CB -0.563 37.087 38.000 -0.584 0.000 1.087 22 I HN 0.357 nan 8.210 nan 0.000 0.440 23 E N 1.594 121.750 120.200 -0.073 0.000 2.051 23 E HA -0.266 4.085 4.350 0.001 0.000 0.189 23 E C 2.091 178.685 176.600 -0.010 0.000 0.979 23 E CA 1.108 57.489 56.400 -0.031 0.000 0.803 23 E CB 0.018 29.692 29.700 -0.044 0.000 0.761 23 E HN 0.519 nan 8.360 nan 0.000 0.451 24 E N 1.118 121.309 120.200 -0.015 0.000 2.049 24 E HA -0.200 4.150 4.350 0.001 0.000 0.198 24 E C 1.991 178.596 176.600 0.008 0.000 1.007 24 E CA 1.704 58.101 56.400 -0.005 0.000 0.809 24 E CB -0.388 29.309 29.700 -0.006 0.000 0.749 24 E HN 0.375 nan 8.360 nan 0.000 0.450 25 I N -1.236 119.353 120.570 0.032 0.000 2.091 25 I HA -0.214 3.956 4.170 0.001 0.000 0.239 25 I C 1.743 177.865 176.117 0.008 0.000 1.061 25 I CA 1.676 63.007 61.300 0.051 0.000 1.317 25 I CB -0.244 37.855 38.000 0.165 0.000 1.031 25 I HN 0.488 nan 8.210 nan 0.000 0.401 26 G N -1.767 107.051 108.800 0.030 0.000 2.507 26 G HA2 -0.141 3.820 3.960 0.001 0.000 0.205 26 G HA3 -0.141 3.820 3.960 0.001 0.000 0.205 26 G C -0.164 174.706 174.900 -0.050 0.000 0.996 26 G CA -0.732 44.348 45.100 -0.033 0.000 0.776 26 G HN 0.119 nan 8.290 nan 0.000 0.532 27 Y N 1.593 121.854 120.300 -0.066 0.000 2.497 27 Y HA 0.331 4.881 4.550 0.001 0.000 0.334 27 Y C 1.762 177.627 175.900 -0.059 0.000 1.199 27 Y CA 0.836 58.899 58.100 -0.062 0.000 1.425 27 Y CB 0.692 39.099 38.460 -0.089 0.000 1.291 27 Y HN 0.231 nan 8.280 nan 0.000 0.562 28 E N 1.204 121.461 120.200 0.095 0.000 2.122 28 E HA -0.078 4.273 4.350 0.001 0.000 0.190 28 E C -0.276 176.351 176.600 0.045 0.000 0.977 28 E CA 0.864 57.291 56.400 0.045 0.000 0.820 28 E CB 0.108 29.822 29.700 0.024 0.000 0.770 28 E HN 0.758 nan 8.360 nan 0.000 0.462 29 N N -1.406 117.338 118.700 0.072 0.000 2.455 29 N HA 0.166 4.907 4.740 0.001 0.000 0.278 29 N C 0.128 175.648 175.510 0.017 0.000 1.291 29 N CA -0.819 52.252 53.050 0.034 0.000 0.780 29 N CB 1.331 39.837 38.487 0.032 0.000 1.520 29 N HN -0.240 nan 8.380 nan 0.000 0.486 30 R N 0.330 120.822 120.500 -0.014 0.000 2.090 30 R HA 0.012 4.353 4.340 0.001 0.000 0.228 30 R C 0.830 177.161 176.300 0.051 0.000 1.110 30 R CA 1.401 57.494 56.100 -0.010 0.000 0.973 30 R CB -0.331 29.990 30.300 0.036 0.000 0.869 30 R HN 0.684 nan 8.270 nan 0.000 0.440 31 S N 1.069 116.789 115.700 0.034 0.000 2.353 31 S HA -0.216 4.255 4.470 0.001 0.000 0.222 31 S C 1.620 176.260 174.600 0.067 0.000 1.035 31 S CA 1.791 60.011 58.200 0.033 0.000 1.025 31 S CB -0.357 62.852 63.200 0.015 0.000 0.902 31 S HN 0.443 nan 8.310 nan 0.000 0.440 32 E N 1.979 122.233 120.200 0.091 0.000 2.065 32 E HA -0.180 4.170 4.350 0.001 0.000 0.201 32 E C 2.004 178.705 176.600 0.169 0.000 1.016 32 E CA 1.773 58.262 56.400 0.148 0.000 0.818 32 E CB -0.736 29.086 29.700 0.204 0.000 0.749 32 E HN 0.379 nan 8.360 nan 0.000 0.453 33 A N 0.584 123.445 122.820 0.068 0.000 1.892 33 A HA -0.189 4.132 4.320 0.001 0.000 0.218 33 A C 2.493 180.112 177.584 0.058 0.000 1.188 33 A CA 1.871 53.792 52.037 -0.193 0.000 0.631 33 A CB -0.844 17.772 19.000 -0.641 0.000 0.822 33 A HN 0.422 nan 8.150 nan 0.000 0.447 34 I N -1.436 119.204 120.570 0.117 0.000 2.315 34 I HA -0.232 3.939 4.170 0.001 0.000 0.248 34 I C 2.801 178.964 176.117 0.076 0.000 1.117 34 I CA 1.211 62.555 61.300 0.074 0.000 1.404 34 I CB -0.351 37.670 38.000 0.035 0.000 1.071 34 I HN 0.315 nan 8.210 nan 0.000 0.419 35 R N 0.656 121.214 120.500 0.097 0.000 2.081 35 R HA -0.175 4.166 4.340 0.001 0.000 0.235 35 R C 1.927 178.300 176.300 0.120 0.000 1.131 35 R CA 1.681 57.848 56.100 0.111 0.000 0.960 35 R CB -0.243 30.123 30.300 0.110 0.000 0.856 35 R HN 0.295 nan 8.270 nan 0.000 0.436 36 D N 0.592 121.075 120.400 0.139 0.000 2.123 36 D HA -0.162 4.479 4.640 0.001 0.000 0.196 36 D C 1.929 178.309 176.300 0.133 0.000 0.992 36 D CA 1.060 55.153 54.000 0.155 0.000 0.833 36 D CB -0.187 40.750 40.800 0.228 0.000 0.954 36 D HN 0.165 nan 8.370 nan 0.000 0.455 37 L N 0.332 121.620 121.223 0.108 0.000 1.989 37 L HA -0.177 4.164 4.340 0.001 0.000 0.211 37 L C 2.565 179.508 176.870 0.122 0.000 1.071 37 L CA 0.945 55.837 54.840 0.087 0.000 0.749 37 L CB -0.478 41.588 42.059 0.013 0.000 0.890 37 L HN 0.063 nan 8.230 nan 0.000 0.431 38 I N -0.604 120.029 120.570 0.106 0.000 2.163 38 I HA -0.314 3.856 4.170 0.001 0.000 0.243 38 I C 2.870 179.114 176.117 0.211 0.000 1.085 38 I CA 1.331 62.721 61.300 0.150 0.000 1.347 38 I CB -0.418 37.650 38.000 0.114 0.000 1.044 38 I HN 0.231 nan 8.210 nan 0.000 0.408 39 R N 0.528 121.122 120.500 0.157 0.000 2.096 39 R HA -0.258 4.083 4.340 0.001 0.000 0.240 39 R C 2.036 178.424 176.300 0.146 0.000 1.139 39 R CA 2.351 58.536 56.100 0.142 0.000 0.952 39 R CB -0.537 29.833 30.300 0.118 0.000 0.854 39 R HN 0.393 nan 8.270 nan 0.000 0.436 40 D N -0.147 120.341 120.400 0.147 0.000 2.117 40 D HA -0.207 4.434 4.640 0.001 0.000 0.197 40 D C 1.681 178.071 176.300 0.149 0.000 0.987 40 D CA 1.071 55.147 54.000 0.126 0.000 0.829 40 D CB -0.128 40.741 40.800 0.116 0.000 0.961 40 D HN 0.187 nan 8.370 nan 0.000 0.460 41 F N 0.565 120.543 119.950 0.047 0.000 2.095 41 F HA -0.115 4.412 4.527 0.001 0.000 0.298 41 F C 2.029 177.877 175.800 0.081 0.000 1.104 41 F CA 1.382 59.410 58.000 0.046 0.000 1.232 41 F CB -0.150 38.862 39.000 0.021 0.000 0.987 41 F HN 0.003 nan 8.300 nan 0.000 0.475 42 I N 0.121 120.738 120.570 0.079 0.000 2.315 42 I HA -0.308 3.863 4.170 0.001 0.000 0.248 42 I C 2.313 178.458 176.117 0.047 0.000 1.117 42 I CA 1.292 62.604 61.300 0.020 0.000 1.404 42 I CB -0.394 37.677 38.000 0.118 0.000 1.071 42 I HN 0.190 nan 8.210 nan 0.000 0.419 43 I N 0.247 120.866 120.570 0.082 0.000 2.252 43 I HA -0.273 3.898 4.170 0.001 0.000 0.245 43 I C 2.699 178.913 176.117 0.163 0.000 1.102 43 I CA 1.284 62.666 61.300 0.137 0.000 1.385 43 I CB -0.338 37.736 38.000 0.123 0.000 1.064 43 I HN 0.142 nan 8.210 nan 0.000 0.414 44 R N -0.433 120.088 120.500 0.035 0.000 2.081 44 R HA -0.233 4.108 4.340 0.001 0.000 0.235 44 R C 2.408 178.746 176.300 0.063 0.000 1.131 44 R CA 1.680 57.780 56.100 0.000 0.000 0.960 44 R CB -0.529 29.735 30.300 -0.059 0.000 0.856 44 R HN 0.377 nan 8.270 nan 0.000 0.436 45 H N 0.799 119.779 119.070 -0.149 0.000 2.353 45 H HA -0.109 4.447 4.556 0.001 0.000 0.300 45 H C 1.787 177.107 175.328 -0.014 0.000 1.090 45 H CA 1.902 57.861 56.048 -0.149 0.000 1.327 45 H CB -0.006 29.575 29.762 -0.301 0.000 1.383 45 H HN 0.208 nan 8.280 nan 0.000 0.508 46 E N -0.918 119.287 120.200 0.008 0.000 2.219 46 E HA -0.216 4.135 4.350 0.001 0.000 0.198 46 E C 1.250 177.804 176.600 -0.078 0.000 0.998 46 E CA 1.369 57.746 56.400 -0.038 0.000 0.818 46 E CB -0.166 29.581 29.700 0.078 0.000 0.741 46 E HN 0.605 nan 8.360 nan 0.000 0.477 47 W N 0.681 121.898 121.300 -0.137 0.000 2.576 47 W HA 0.062 4.723 4.660 0.002 0.000 0.270 47 W C 1.817 178.258 176.519 -0.130 0.000 1.255 47 W CA 0.340 57.620 57.345 -0.108 0.000 1.314 47 W CB 0.189 29.606 29.460 -0.071 0.000 1.101 47 W HN 0.079 nan 8.180 nan 0.000 0.595 48 E N -0.231 119.974 120.200 0.008 0.000 2.347 48 E HA -0.057 4.294 4.350 0.001 0.000 0.196 48 E C 0.450 176.967 176.600 -0.140 0.000 1.008 48 E CA 0.678 57.042 56.400 -0.060 0.000 0.852 48 E CB -0.028 29.632 29.700 -0.067 0.000 0.783 48 E HN -0.032 nan 8.360 nan 0.000 0.505 49 V N 1.750 121.524 119.914 -0.233 0.000 2.306 49 V HA 0.106 4.227 4.120 0.001 0.000 0.286 49 V C 1.512 177.516 176.094 -0.151 0.000 1.404 49 V CA 0.292 62.474 62.300 -0.197 0.000 1.467 49 V CB -0.099 31.573 31.823 -0.252 0.000 1.459 49 V HN 0.293 nan 8.190 nan 0.000 0.518 50 G N 2.248 110.979 108.800 -0.115 0.000 5.415 50 G HA2 -0.324 3.637 3.960 0.001 0.000 0.225 50 G HA3 -0.324 3.637 3.960 0.001 0.000 0.225 50 G C 0.672 175.492 174.900 -0.134 0.000 1.015 50 G CA 1.239 46.272 45.100 -0.111 0.000 0.544 50 G HN 0.581 nan 8.290 nan 0.000 0.911 51 N N 0.908 119.531 118.700 -0.129 0.000 2.524 51 N HA 0.405 5.145 4.740 0.001 0.000 0.261 51 N C -0.936 174.495 175.510 -0.131 0.000 0.998 51 N CA -0.013 52.966 53.050 -0.119 0.000 0.915 51 N CB 1.249 39.687 38.487 -0.080 0.000 1.187 51 N HN 0.761 nan 8.380 nan 0.000 0.507 52 E N 0.255 120.360 120.200 -0.158 0.000 3.745 52 E HA -0.019 4.332 4.350 0.001 0.000 0.349 52 E C -1.492 174.990 176.600 -0.197 0.000 1.106 52 E CA -0.638 55.673 56.400 -0.149 0.000 0.879 52 E CB 0.121 29.738 29.700 -0.139 0.000 1.186 52 E HN 0.100 nan 8.360 nan 0.000 0.519 53 E N 1.764 121.876 120.200 -0.147 0.000 2.585 53 E HA 0.195 4.546 4.350 0.001 0.000 0.252 53 E C -0.096 176.392 176.600 -0.186 0.000 0.981 53 E CA 0.482 56.792 56.400 -0.150 0.000 0.943 53 E CB 0.788 30.436 29.700 -0.087 0.000 0.923 53 E HN 0.507 nan 8.360 nan 0.000 0.486 54 V N 0.839 120.596 119.914 -0.262 0.000 3.158 54 V HA 0.977 5.098 4.120 0.001 0.000 0.311 54 V C -0.527 175.524 176.094 -0.072 0.000 1.181 54 V CA -0.723 61.428 62.300 -0.247 0.000 1.054 54 V CB 1.821 33.177 31.823 -0.778 0.000 1.085 54 V HN 0.667 nan 8.190 nan 0.000 0.446 55 A N -0.337 122.570 122.820 0.145 0.000 2.413 55 A HA 1.072 5.393 4.320 0.001 0.000 0.307 55 A C -0.064 177.740 177.584 0.366 0.000 1.087 55 A CA -0.109 52.039 52.037 0.185 0.000 0.750 55 A CB 1.640 20.712 19.000 0.119 0.000 1.296 55 A HN 2.233 nan 8.150 nan 0.000 0.423 56 G N -0.671 108.288 108.800 0.264 0.000 2.682 56 G HA2 0.731 4.691 3.960 0.001 0.000 0.290 56 G HA3 0.731 4.691 3.960 0.001 0.000 0.290 56 G C -0.919 174.041 174.900 0.100 0.000 1.425 56 G CA 0.133 45.362 45.100 0.214 0.000 0.807 56 G HN 1.584 nan 8.290 nan 0.000 0.482 57 T N -1.260 113.320 114.554 0.043 0.000 3.050 57 T HA 0.539 4.890 4.350 0.001 0.000 0.310 57 T C -0.512 174.192 174.700 0.005 0.000 0.978 57 T CA -0.428 61.686 62.100 0.023 0.000 1.013 57 T CB 0.708 69.584 68.868 0.013 0.000 1.000 57 T HN 0.492 nan 8.240 nan 0.000 0.447 58 I N 3.651 124.228 120.570 0.012 0.000 2.363 58 I HA 0.244 4.414 4.170 0.001 0.000 0.292 58 I C 0.357 176.481 176.117 0.011 0.000 1.075 58 I CA -0.234 61.070 61.300 0.008 0.000 1.333 58 I CB 0.746 38.752 38.000 0.010 0.000 1.415 58 I HN 0.643 nan 8.210 nan 0.000 0.502 59 T N 8.047 122.604 114.554 0.005 0.000 2.767 59 T HA 0.647 4.998 4.350 0.001 0.000 0.284 59 T C -0.085 174.628 174.700 0.022 0.000 0.973 59 T CA -0.360 61.742 62.100 0.003 0.000 0.996 59 T CB 0.917 69.778 68.868 -0.011 0.000 0.927 59 T HN 0.474 nan 8.240 nan 0.000 0.456 60 I N -0.345 120.243 120.570 0.029 0.000 2.865 60 I HA 0.896 5.067 4.170 0.001 0.000 0.302 60 I C -1.363 174.768 176.117 0.023 0.000 1.140 60 I CA -1.387 59.956 61.300 0.072 0.000 1.021 60 I CB 2.212 40.299 38.000 0.145 0.000 1.233 60 I HN 0.237 nan 8.210 nan 0.000 0.427 61 V N 4.521 124.472 119.914 0.061 0.000 2.656 61 V HA 0.668 4.789 4.120 0.001 0.000 0.307 61 V C -1.066 175.061 176.094 0.055 0.000 1.051 61 V CA -0.374 61.900 62.300 -0.043 0.000 0.893 61 V CB 1.710 33.566 31.823 0.056 0.000 0.999 61 V HN 0.878 nan 8.190 nan 0.000 0.426 62 Y N 1.739 122.069 120.300 0.050 0.000 2.725 62 Y HA 0.583 5.134 4.550 0.002 0.000 0.333 62 Y C -1.043 174.920 175.900 0.105 0.000 1.242 62 Y CA -1.495 56.641 58.100 0.060 0.000 1.059 62 Y CB 1.436 39.926 38.460 0.051 0.000 1.306 62 Y HN 0.487 nan 8.280 nan 0.000 0.454 63 N N 1.309 120.240 118.700 0.384 0.000 2.424 63 N HA 0.107 4.848 4.740 0.001 0.000 0.271 63 N C 0.645 176.393 175.510 0.397 0.000 0.985 63 N CA -0.246 52.984 53.050 0.299 0.000 0.921 63 N CB 0.669 39.234 38.487 0.131 0.000 1.149 63 N HN 1.060 nan 8.380 nan 0.000 0.492 64 H N 2.515 121.825 119.070 0.400 0.000 2.462 64 H HA 0.030 4.587 4.556 0.001 0.000 0.292 64 H C -0.268 175.173 175.328 0.188 0.000 1.049 64 H CA 0.740 56.985 56.048 0.328 0.000 1.334 64 H CB 0.233 30.203 29.762 0.348 0.000 1.404 64 H HN 0.498 nan 8.280 nan 0.000 0.544 65 D N 1.181 121.351 120.400 -0.383 0.000 2.352 65 D HA -0.004 4.636 4.640 0.001 0.000 0.232 65 D C 0.456 176.718 176.300 -0.063 0.000 1.055 65 D CA 0.248 54.124 54.000 -0.207 0.000 0.891 65 D CB 0.448 41.129 40.800 -0.197 0.000 0.897 65 D HN 0.631 nan 8.370 nan 0.000 0.529 66 E N -0.194 119.993 120.200 -0.020 0.000 2.250 66 E HA 0.396 4.747 4.350 0.001 0.000 0.269 66 E C 1.091 177.691 176.600 0.000 0.000 1.018 66 E CA -0.459 55.935 56.400 -0.008 0.000 0.873 66 E CB 1.417 31.123 29.700 0.009 0.000 1.134 66 E HN 0.039 nan 8.360 nan 0.000 0.403 67 G N 2.874 111.670 108.800 -0.007 0.000 2.572 67 G HA2 -0.383 3.578 3.960 0.001 0.000 0.547 67 G HA3 -0.383 3.578 3.960 0.001 0.000 0.547 67 G C 0.479 175.376 174.900 -0.004 0.000 1.354 67 G CA 1.118 46.214 45.100 -0.007 0.000 0.935 67 G HN 0.856 nan 8.290 nan 0.000 0.528 68 D N -0.918 119.475 120.400 -0.011 0.000 2.433 68 D HA 0.158 4.799 4.640 0.001 0.000 0.211 68 D C 2.164 178.446 176.300 -0.031 0.000 1.114 68 D CA 0.860 54.853 54.000 -0.012 0.000 0.837 68 D CB -0.156 40.639 40.800 -0.010 0.000 0.984 68 D HN 0.693 nan 8.370 nan 0.000 0.505 69 V N 1.089 120.970 119.914 -0.054 0.000 2.265 69 V HA -0.404 3.717 4.120 0.001 0.000 0.259 69 V C 2.101 178.092 176.094 -0.171 0.000 1.084 69 V CA 2.724 64.950 62.300 -0.123 0.000 1.076 69 V CB -0.666 31.054 31.823 -0.171 0.000 0.680 69 V HN 0.205 nan 8.190 nan 0.000 0.452 70 V N -0.213 119.623 119.914 -0.129 0.000 2.278 70 V HA -0.368 3.753 4.120 0.001 0.000 0.251 70 V C 2.521 178.592 176.094 -0.038 0.000 1.062 70 V CA 2.951 65.203 62.300 -0.080 0.000 1.038 70 V CB -0.919 30.940 31.823 0.060 0.000 0.646 70 V HN 0.701 nan 8.190 nan 0.000 0.447 71 K N -0.299 120.089 120.400 -0.020 0.000 2.044 71 K HA -0.039 4.282 4.320 0.001 0.000 0.204 71 K C 2.318 178.911 176.600 -0.013 0.000 1.049 71 K CA 1.122 57.403 56.287 -0.010 0.000 0.945 71 K CB -0.328 32.167 32.500 -0.008 0.000 0.724 71 K HN 0.380 nan 8.250 nan 0.000 0.440 72 A N 1.837 124.643 122.820 -0.023 0.000 1.903 72 A HA -0.220 4.100 4.320 0.001 0.000 0.219 72 A C 2.145 179.726 177.584 -0.004 0.000 1.191 72 A CA 1.661 53.689 52.037 -0.015 0.000 0.638 72 A CB -0.866 18.117 19.000 -0.027 0.000 0.823 72 A HN 0.343 nan 8.150 nan 0.000 0.451 73 L N -0.949 120.252 121.223 -0.036 0.000 1.994 73 L HA -0.213 4.128 4.340 0.001 0.000 0.208 73 L C 2.694 179.598 176.870 0.058 0.000 1.071 73 L CA 1.415 56.245 54.840 -0.015 0.000 0.745 73 L CB -0.538 41.469 42.059 -0.088 0.000 0.892 73 L HN 0.416 nan 8.230 nan 0.000 0.431 74 L N -0.552 120.715 121.223 0.073 0.000 1.989 74 L HA -0.277 4.064 4.340 0.001 0.000 0.211 74 L C 2.349 179.341 176.870 0.203 0.000 1.071 74 L CA 1.353 56.295 54.840 0.170 0.000 0.749 74 L CB -0.762 41.357 42.059 0.100 0.000 0.890 74 L HN 0.307 nan 8.230 nan 0.000 0.431 75 D N 0.186 120.638 120.400 0.088 0.000 2.106 75 D HA -0.217 4.423 4.640 0.001 0.000 0.191 75 D C 2.359 178.744 176.300 0.142 0.000 0.997 75 D CA 1.263 55.312 54.000 0.081 0.000 0.834 75 D CB -0.437 40.384 40.800 0.035 0.000 0.956 75 D HN 0.217 nan 8.370 nan 0.000 0.448 76 L N 0.524 121.825 121.223 0.131 0.000 1.990 76 L HA -0.273 4.068 4.340 0.001 0.000 0.213 76 L C 2.647 179.671 176.870 0.258 0.000 1.072 76 L CA 1.533 56.481 54.840 0.180 0.000 0.755 76 L CB -0.459 41.672 42.059 0.120 0.000 0.889 76 L HN 0.131 nan 8.230 nan 0.000 0.432 77 Q N -1.126 118.790 119.800 0.194 0.000 2.096 77 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 77 Q C 2.047 178.137 176.000 0.150 0.000 0.982 77 Q CA 1.333 57.234 55.803 0.164 0.000 0.850 77 Q CB -0.229 28.572 28.738 0.105 0.000 0.901 77 Q HN 0.627 nan 8.270 nan 0.000 0.422 78 H N -0.011 119.117 119.070 0.096 0.000 2.546 78 H HA -0.047 4.510 4.556 0.001 0.000 0.277 78 H C 1.569 176.918 175.328 0.035 0.000 1.004 78 H CA 0.719 56.803 56.048 0.061 0.000 1.231 78 H CB 0.338 30.121 29.762 0.035 0.000 1.382 78 H HN 0.398 nan 8.280 nan 0.000 0.580 79 E N 0.195 120.479 120.200 0.140 0.000 2.435 79 E HA -0.095 4.256 4.350 0.001 0.000 0.195 79 E C -0.358 176.057 176.600 -0.309 0.000 1.029 79 E CA 0.261 56.618 56.400 -0.072 0.000 0.865 79 E CB 0.386 30.033 29.700 -0.087 0.000 0.833 79 E HN 0.388 nan 8.360 nan 0.000 0.510 80 Y N 0.166 120.472 120.300 0.010 0.000 2.480 80 Y HA 0.246 4.797 4.550 0.001 0.000 0.356 80 Y C 0.769 176.652 175.900 -0.029 0.000 0.922 80 Y CA -0.373 57.724 58.100 -0.006 0.000 1.146 80 Y CB 0.442 38.901 38.460 -0.001 0.000 1.185 80 Y HN -0.022 nan 8.280 nan 0.000 0.624 81 L N -0.322 120.925 121.223 0.040 0.000 2.131 81 L HA -0.188 4.153 4.340 0.001 0.000 0.210 81 L C 1.259 178.137 176.870 0.014 0.000 1.092 81 L CA 1.327 56.167 54.840 -0.001 0.000 0.759 81 L CB 0.020 42.068 42.059 -0.018 0.000 0.903 81 L HN 0.429 nan 8.230 nan 0.000 0.435 82 D N -0.323 120.094 120.400 0.028 0.000 2.277 82 D HA -0.104 4.537 4.640 0.001 0.000 0.208 82 D C 1.862 178.183 176.300 0.035 0.000 0.962 82 D CA 0.845 54.858 54.000 0.023 0.000 0.865 82 D CB 0.249 41.058 40.800 0.015 0.000 0.939 82 D HN 0.367 nan 8.370 nan 0.000 0.510 83 E N 0.241 120.483 120.200 0.070 0.000 2.201 83 E HA 0.185 4.536 4.350 0.001 0.000 0.193 83 E C 0.748 177.370 176.600 0.037 0.000 0.957 83 E CA 0.085 56.519 56.400 0.057 0.000 0.858 83 E CB 0.573 30.325 29.700 0.087 0.000 0.816 83 E HN 0.204 nan 8.360 nan 0.000 0.475 84 I N 1.709 122.304 120.570 0.042 0.000 2.416 84 I HA 0.070 4.241 4.170 0.001 0.000 0.288 84 I C 0.940 177.060 176.117 0.005 0.000 1.051 84 I CA 0.035 61.346 61.300 0.019 0.000 1.375 84 I CB 0.949 38.956 38.000 0.011 0.000 1.407 84 I HN 0.045 nan 8.210 nan 0.000 0.516 85 I N 3.860 124.434 120.570 0.007 0.000 2.512 85 I HA -0.008 4.163 4.170 0.001 0.000 0.247 85 I C 0.596 176.713 176.117 0.000 0.000 1.094 85 I CA 0.678 61.981 61.300 0.005 0.000 1.427 85 I CB 0.104 38.111 38.000 0.011 0.000 1.149 85 I HN 0.756 nan 8.210 nan 0.000 0.438 86 S N -0.305 115.398 115.700 0.006 0.000 2.622 86 S HA 0.387 4.858 4.470 0.001 0.000 0.275 86 S C -0.684 173.927 174.600 0.019 0.000 1.112 86 S CA -0.838 57.367 58.200 0.008 0.000 0.837 86 S CB 1.322 64.528 63.200 0.010 0.000 1.082 86 S HN 0.220 nan 8.310 nan 0.000 0.456 87 S N 1.297 117.015 115.700 0.029 0.000 2.566 87 S HA 0.826 5.297 4.470 0.001 0.000 0.298 87 S C -0.815 173.813 174.600 0.047 0.000 1.083 87 S CA -0.893 57.331 58.200 0.041 0.000 0.978 87 S CB 1.562 64.798 63.200 0.061 0.000 1.073 87 S HN 1.251 nan 8.310 nan 0.000 0.491 88 L N 2.019 123.265 121.223 0.039 0.000 2.334 88 L HA 0.651 4.992 4.340 0.001 0.000 0.276 88 L C -0.978 175.925 176.870 0.054 0.000 1.014 88 L CA -0.645 54.217 54.840 0.037 0.000 0.815 88 L CB 1.723 43.788 42.059 0.011 0.000 1.268 88 L HN 1.064 nan 8.230 nan 0.000 0.428 89 H N 3.094 122.119 119.070 -0.076 0.000 2.667 89 H HA 0.666 5.223 4.556 0.001 0.000 0.353 89 H C -1.750 173.425 175.328 -0.256 0.000 1.072 89 H CA -0.735 55.227 56.048 -0.144 0.000 1.214 89 H CB 2.044 31.729 29.762 -0.129 0.000 1.600 89 H HN 0.402 nan 8.280 nan 0.000 0.527 90 V N 5.183 125.040 119.914 -0.095 0.000 2.588 90 V HA 0.164 4.285 4.120 0.001 0.000 0.304 90 V C -0.540 175.465 176.094 -0.149 0.000 1.042 90 V CA -0.903 61.326 62.300 -0.118 0.000 0.877 90 V CB 1.584 33.349 31.823 -0.096 0.000 0.996 90 V HN 0.837 nan 8.190 nan 0.000 0.425 91 H N 6.111 125.264 119.070 0.139 0.000 2.846 91 H HA 0.295 4.852 4.556 0.001 0.000 0.278 91 H C 0.707 176.051 175.328 0.026 0.000 1.117 91 H CA -0.506 55.596 56.048 0.090 0.000 1.406 91 H CB 1.314 31.106 29.762 0.050 0.000 1.445 91 H HN 0.513 nan 8.280 nan 0.000 0.469 92 M N 1.755 121.405 119.600 0.083 0.000 2.099 92 M HA -0.094 4.387 4.480 0.001 0.000 0.262 92 M C 0.427 176.765 176.300 0.064 0.000 1.067 92 M CA 1.575 56.901 55.300 0.043 0.000 1.124 92 M CB -0.407 32.197 32.600 0.006 0.000 1.353 92 M HN 0.646 nan 8.290 nan 0.000 0.410 93 D N -2.953 117.499 120.400 0.087 0.000 3.309 93 D HA 0.058 4.699 4.640 0.001 0.000 0.335 93 D C 0.396 176.727 176.300 0.052 0.000 1.393 93 D CA -0.555 53.484 54.000 0.066 0.000 0.963 93 D CB 0.519 41.360 40.800 0.068 0.000 1.431 93 D HN 0.036 nan 8.370 nan 0.000 0.583 94 E N -1.466 118.730 120.200 -0.005 0.000 2.204 94 E HA -0.211 4.140 4.350 0.001 0.000 0.195 94 E C 0.619 177.065 176.600 -0.257 0.000 0.990 94 E CA 1.201 57.510 56.400 -0.152 0.000 0.821 94 E CB 0.067 29.625 29.700 -0.238 0.000 0.750 94 E HN 0.421 nan 8.360 nan 0.000 0.477 95 H N -1.393 117.763 119.070 0.143 0.000 2.926 95 H HA 0.209 4.765 4.556 0.001 0.000 0.249 95 H C 0.148 175.603 175.328 0.212 0.000 0.963 95 H CA -0.177 55.955 56.048 0.140 0.000 1.158 95 H CB 0.470 30.251 29.762 0.032 0.000 1.445 95 H HN 0.003 nan 8.280 nan 0.000 0.452 96 N N 1.278 120.130 118.700 0.252 0.000 2.456 96 N HA 0.210 4.951 4.740 0.001 0.000 0.288 96 N C -0.485 175.059 175.510 0.057 0.000 1.059 96 N CA 0.025 53.159 53.050 0.140 0.000 0.946 96 N CB 1.831 40.363 38.487 0.076 0.000 1.150 96 N HN 0.091 nan 8.380 nan 0.000 0.479 97 C N 1.493 120.692 119.300 -0.169 0.000 2.561 97 C HA 0.570 5.030 4.460 0.001 0.000 0.319 97 C C 0.267 174.865 174.990 -0.653 0.000 1.198 97 C CA -0.947 57.845 59.018 -0.378 0.000 1.665 97 C CB 1.020 28.493 27.740 -0.443 0.000 2.258 97 C HN 0.611 nan 8.230 nan 0.000 0.493 98 L N 2.343 123.228 121.223 -0.562 0.000 2.333 98 L HA 0.639 4.979 4.340 0.001 0.000 0.280 98 L C -0.448 176.132 176.870 -0.483 0.000 1.004 98 L CA 0.151 54.741 54.840 -0.415 0.000 0.820 98 L CB 1.093 43.016 42.059 -0.225 0.000 1.247 98 L HN 0.841 nan 8.230 nan 0.000 0.416 99 E N 3.267 123.273 120.200 -0.323 0.000 2.266 99 E HA 0.458 4.809 4.350 0.001 0.000 0.268 99 E C -1.824 174.741 176.600 -0.059 0.000 0.879 99 E CA -0.694 55.594 56.400 -0.187 0.000 0.762 99 E CB 2.814 32.483 29.700 -0.053 0.000 1.199 99 E HN 0.407 nan 8.360 nan 0.000 0.422 100 V N 6.736 126.633 119.914 -0.029 0.000 2.380 100 V HA 0.425 4.545 4.120 0.001 0.000 0.286 100 V C -0.842 175.260 176.094 0.013 0.000 1.015 100 V CA -0.448 61.847 62.300 -0.007 0.000 0.834 100 V CB 0.735 32.548 31.823 -0.017 0.000 1.009 100 V HN 0.599 nan 8.190 nan 0.000 0.428 101 I N 6.647 127.231 120.570 0.023 0.000 2.428 101 I HA 0.400 4.571 4.170 0.001 0.000 0.289 101 I C -0.186 175.945 176.117 0.024 0.000 1.019 101 I CA -0.591 60.725 61.300 0.027 0.000 1.351 101 I CB 1.595 39.611 38.000 0.028 0.000 1.412 101 I HN 0.255 nan 8.210 nan 0.000 0.513 102 V N 7.161 127.090 119.914 0.024 0.000 2.370 102 V HA 0.377 4.498 4.120 0.001 0.000 0.283 102 V C 0.093 176.206 176.094 0.032 0.000 1.023 102 V CA -0.508 61.810 62.300 0.030 0.000 0.857 102 V CB 1.697 33.535 31.823 0.026 0.000 0.985 102 V HN 0.461 nan 8.190 nan 0.000 0.443 103 V N 4.273 124.215 119.914 0.047 0.000 2.815 103 V HA 0.674 4.795 4.120 0.001 0.000 0.314 103 V C -0.325 175.799 176.094 0.050 0.000 1.064 103 V CA -1.018 61.308 62.300 0.044 0.000 0.952 103 V CB 2.076 33.927 31.823 0.046 0.000 1.020 103 V HN 0.848 nan 8.190 nan 0.000 0.439 104 K N 1.277 121.691 120.400 0.023 0.000 2.553 104 K HA 0.711 5.032 4.320 0.001 0.000 0.250 104 K C -0.355 176.229 176.600 -0.027 0.000 0.953 104 K CA 0.217 56.506 56.287 0.002 0.000 0.800 104 K CB 1.961 34.465 32.500 0.006 0.000 1.243 104 K HN 1.185 nan 8.250 nan 0.000 0.435 105 G N 2.168 110.923 108.800 -0.076 0.000 2.351 105 G HA2 0.009 3.970 3.960 0.001 0.000 0.279 105 G HA3 0.009 3.970 3.960 0.001 0.000 0.279 105 G C -1.576 173.222 174.900 -0.171 0.000 1.297 105 G CA -0.955 44.090 45.100 -0.090 0.000 0.886 105 G HN 0.515 nan 8.290 nan 0.000 0.493 106 E N 0.685 120.799 120.200 -0.144 0.000 2.366 106 E HA 0.387 4.738 4.350 0.001 0.000 0.266 106 E C 1.527 177.966 176.600 -0.268 0.000 1.015 106 E CA 0.282 56.567 56.400 -0.192 0.000 0.906 106 E CB 1.512 31.143 29.700 -0.116 0.000 0.979 106 E HN 0.767 nan 8.360 nan 0.000 0.443 107 A N 5.094 127.650 122.820 -0.440 0.000 1.915 107 A HA -0.328 3.993 4.320 0.001 0.000 0.220 107 A C 1.865 179.331 177.584 -0.197 0.000 1.198 107 A CA 1.926 53.616 52.037 -0.579 0.000 0.647 107 A CB -0.273 18.335 19.000 -0.653 0.000 0.825 107 A HN 0.630 nan 8.150 nan 0.000 0.456 108 K N -0.836 119.494 120.400 -0.117 0.000 2.032 108 K HA -0.214 4.107 4.320 0.001 0.000 0.209 108 K C 2.258 178.850 176.600 -0.014 0.000 1.048 108 K CA 1.868 58.136 56.287 -0.032 0.000 0.927 108 K CB -0.175 32.308 32.500 -0.029 0.000 0.712 108 K HN 0.413 nan 8.250 nan 0.000 0.441 109 K N 1.352 121.735 120.400 -0.028 0.000 2.001 109 K HA -0.134 4.187 4.320 0.001 0.000 0.214 109 K C 1.847 178.426 176.600 -0.034 0.000 1.050 109 K CA 1.553 57.844 56.287 0.006 0.000 0.934 109 K CB -0.311 32.202 32.500 0.022 0.000 0.718 109 K HN 0.071 nan 8.250 nan 0.000 0.443 110 I N 0.722 121.266 120.570 -0.043 0.000 2.248 110 I HA -0.372 3.798 4.170 0.001 0.000 0.248 110 I C 2.182 178.324 176.117 0.043 0.000 1.107 110 I CA 1.544 62.840 61.300 -0.006 0.000 1.373 110 I CB -0.310 37.725 38.000 0.059 0.000 1.055 110 I HN 0.227 nan 8.210 nan 0.000 0.418 111 K N -0.136 120.320 120.400 0.094 0.000 2.097 111 K HA -0.202 4.119 4.320 0.001 0.000 0.206 111 K C 2.104 178.712 176.600 0.014 0.000 1.049 111 K CA 1.374 57.718 56.287 0.095 0.000 0.933 111 K CB -0.170 32.401 32.500 0.118 0.000 0.717 111 K HN 0.131 nan 8.250 nan 0.000 0.442 112 M N 1.180 120.770 119.600 -0.017 0.000 2.175 112 M HA -0.079 4.401 4.480 0.001 0.000 0.264 112 M C 1.630 177.852 176.300 -0.129 0.000 1.063 112 M CA 1.447 56.724 55.300 -0.039 0.000 1.119 112 M CB -0.132 32.469 32.600 0.002 0.000 1.377 112 M HN 0.076 nan 8.290 nan 0.000 0.415 113 I N -0.292 120.121 120.570 -0.262 0.000 2.142 113 I HA -0.273 3.898 4.170 0.001 0.000 0.240 113 I C 2.370 178.383 176.117 -0.172 0.000 1.078 113 I CA 1.283 62.345 61.300 -0.397 0.000 1.343 113 I CB -0.877 36.836 38.000 -0.478 0.000 1.046 113 I HN 0.352 nan 8.210 nan 0.000 0.405 114 A N 0.359 123.124 122.820 -0.091 0.000 1.940 114 A HA -0.259 4.062 4.320 0.001 0.000 0.219 114 A C 1.968 179.535 177.584 -0.028 0.000 1.176 114 A CA 2.131 54.146 52.037 -0.038 0.000 0.631 114 A CB -0.617 18.379 19.000 -0.006 0.000 0.814 114 A HN 0.396 nan 8.150 nan 0.000 0.446 115 D N -0.313 120.071 120.400 -0.028 0.000 2.097 115 D HA -0.105 4.536 4.640 0.001 0.000 0.197 115 D C 1.931 178.224 176.300 -0.012 0.000 0.984 115 D CA 1.343 55.336 54.000 -0.012 0.000 0.826 115 D CB -0.253 40.545 40.800 -0.003 0.000 0.973 115 D HN 0.490 nan 8.370 nan 0.000 0.460 116 K N 0.264 120.650 120.400 -0.023 0.000 2.147 116 K HA -0.041 4.280 4.320 0.001 0.000 0.205 116 K C 2.304 178.901 176.600 -0.006 0.000 1.049 116 K CA 0.536 56.820 56.287 -0.005 0.000 0.936 116 K CB 0.043 32.547 32.500 0.007 0.000 0.722 116 K HN 0.150 nan 8.250 nan 0.000 0.446 117 L N 0.540 121.752 121.223 -0.018 0.000 2.049 117 L HA -0.113 4.227 4.340 0.001 0.000 0.203 117 L C 2.268 179.140 176.870 0.002 0.000 1.074 117 L CA 0.922 55.758 54.840 -0.007 0.000 0.749 117 L CB -0.462 41.593 42.059 -0.007 0.000 0.907 117 L HN 0.131 nan 8.230 nan 0.000 0.439 118 L N -0.021 121.204 121.223 0.003 0.000 2.191 118 L HA -0.160 4.181 4.340 0.001 0.000 0.212 118 L C 2.628 179.500 176.870 0.002 0.000 1.103 118 L CA 1.356 56.201 54.840 0.008 0.000 0.769 118 L CB -0.613 41.450 42.059 0.007 0.000 0.908 118 L HN 0.394 nan 8.230 nan 0.000 0.438 119 S N -0.925 114.774 115.700 -0.000 0.000 2.562 119 S HA 0.040 4.511 4.470 0.001 0.000 0.221 119 S C 0.721 175.319 174.600 -0.004 0.000 0.975 119 S CA -0.350 57.849 58.200 -0.002 0.000 0.918 119 S CB -0.310 62.891 63.200 0.001 0.000 0.772 119 S HN 0.096 nan 8.310 nan 0.000 0.531 120 L N 2.619 123.839 121.223 -0.005 0.000 2.513 120 L HA 0.256 4.597 4.340 0.001 0.000 0.272 120 L C 1.491 178.354 176.870 -0.012 0.000 1.187 120 L CA 0.122 54.956 54.840 -0.010 0.000 0.895 120 L CB 0.385 42.432 42.059 -0.019 0.000 1.147 120 L HN 0.138 nan 8.230 nan 0.000 0.483 121 K N 3.536 123.928 120.400 -0.013 0.000 2.077 121 K HA -0.182 4.139 4.320 0.001 0.000 0.213 121 K C 1.657 178.249 176.600 -0.014 0.000 1.051 121 K CA 1.961 58.239 56.287 -0.014 0.000 0.929 121 K CB -0.594 31.899 32.500 -0.013 0.000 0.715 121 K HN 0.824 nan 8.250 nan 0.000 0.451 122 G N -0.763 108.029 108.800 -0.013 0.000 2.598 122 G HA2 -0.024 3.937 3.960 0.001 0.000 0.215 122 G HA3 -0.024 3.937 3.960 0.001 0.000 0.215 122 G C -0.160 174.764 174.900 0.041 0.000 1.131 122 G CA 0.313 45.414 45.100 0.003 0.000 0.785 122 G HN 0.157 nan 8.290 nan 0.000 0.539 123 V N 1.341 121.272 119.914 0.028 0.000 2.387 123 V HA 0.119 4.240 4.120 0.001 0.000 0.260 123 V C 1.073 177.163 176.094 -0.008 0.000 1.054 123 V CA -0.088 62.252 62.300 0.068 0.000 0.967 123 V CB 1.015 32.872 31.823 0.056 0.000 1.036 123 V HN 0.343 nan 8.190 nan 0.000 0.481 124 K N 3.117 123.495 120.400 -0.036 0.000 2.103 124 K HA 0.070 4.391 4.320 0.001 0.000 0.204 124 K C 0.407 176.661 176.600 -0.578 0.000 1.052 124 K CA 0.917 57.035 56.287 -0.280 0.000 0.945 124 K CB 0.081 32.433 32.500 -0.247 0.000 0.722 124 K HN 0.679 nan 8.250 nan 0.000 0.443 125 H N -1.517 117.574 119.070 0.036 0.000 2.980 125 H HA 0.520 5.077 4.556 0.001 0.000 0.367 125 H C -0.479 174.861 175.328 0.019 0.000 1.206 125 H CA -0.721 55.337 56.048 0.017 0.000 1.126 125 H CB 2.363 32.126 29.762 0.002 0.000 1.838 125 H HN 0.232 nan 8.280 nan 0.000 0.552 126 G N 1.109 109.991 108.800 0.136 0.000 2.433 126 G HA2 0.358 4.319 3.960 0.001 0.000 0.306 126 G HA3 0.358 4.319 3.960 0.001 0.000 0.306 126 G C -1.799 173.125 174.900 0.041 0.000 1.627 126 G CA -0.734 44.410 45.100 0.073 0.000 0.893 126 G HN 0.456 nan 8.290 nan 0.000 0.648 127 K N 0.656 121.067 120.400 0.019 0.000 2.469 127 K HA 0.794 5.115 4.320 0.001 0.000 0.254 127 K C -1.286 175.302 176.600 -0.020 0.000 0.939 127 K CA -0.930 55.354 56.287 -0.005 0.000 0.812 127 K CB 2.126 34.618 32.500 -0.013 0.000 1.301 127 K HN 0.819 nan 8.250 nan 0.000 0.433 128 L N 3.860 125.059 121.223 -0.041 0.000 2.295 128 L HA 0.624 4.965 4.340 0.001 0.000 0.285 128 L C -1.496 175.305 176.870 -0.116 0.000 1.035 128 L CA -0.409 54.395 54.840 -0.060 0.000 0.806 128 L CB 1.677 43.703 42.059 -0.056 0.000 1.214 128 L HN 0.391 nan 8.230 nan 0.000 0.426 129 V N 6.807 126.650 119.914 -0.118 0.000 2.347 129 V HA 0.390 4.511 4.120 0.001 0.000 0.280 129 V C 0.226 176.159 176.094 -0.268 0.000 1.021 129 V CA -0.355 61.847 62.300 -0.162 0.000 0.847 129 V CB 1.297 33.067 31.823 -0.088 0.000 0.990 129 V HN 0.823 nan 8.190 nan 0.000 0.444 130 M N 4.860 124.144 119.600 -0.526 0.000 2.108 130 M HA 0.343 4.824 4.480 0.001 0.000 0.347 130 M C 0.304 176.320 176.300 -0.474 0.000 1.326 130 M CA 0.478 55.159 55.300 -1.033 0.000 1.126 130 M CB 1.147 32.549 32.600 -1.997 0.000 1.606 130 M HN 0.750 nan 8.290 nan 0.000 0.462 131 T N 0.916 115.440 114.554 -0.050 0.000 2.572 131 T HA 0.594 4.945 4.350 0.001 0.000 0.244 131 T C -0.567 174.308 174.700 0.291 0.000 0.860 131 T CA -0.499 61.652 62.100 0.085 0.000 1.125 131 T CB 1.838 70.742 68.868 0.060 0.000 1.491 131 T HN 0.593 nan 8.240 nan 0.000 0.532 132 S N -1.087 114.728 115.700 0.192 0.000 2.751 132 S HA 0.573 5.044 4.470 0.001 0.000 0.310 132 S C 0.704 175.373 174.600 0.115 0.000 1.128 132 S CA 0.155 58.462 58.200 0.178 0.000 0.931 132 S CB 1.260 64.538 63.200 0.132 0.000 1.177 132 S HN 0.933 nan 8.310 nan 0.000 0.530 133 T N -1.381 113.219 114.554 0.077 0.000 3.092 133 T HA 0.439 4.790 4.350 0.001 0.000 0.258 133 T C 1.428 176.152 174.700 0.040 0.000 1.031 133 T CA 0.839 62.967 62.100 0.048 0.000 0.925 133 T CB -0.043 68.838 68.868 0.022 0.000 1.036 133 T HN 1.557 nan 8.240 nan 0.000 0.544 134 G N 2.651 111.479 108.800 0.048 0.000 2.507 134 G HA2 -0.475 3.486 3.960 0.001 0.000 0.240 134 G HA3 -0.475 3.486 3.960 0.001 0.000 0.240 134 G C 0.993 175.913 174.900 0.034 0.000 1.119 134 G CA 0.928 46.053 45.100 0.042 0.000 0.664 134 G HN 0.694 nan 8.290 nan 0.000 0.516 135 K N 0.993 121.408 120.400 0.025 0.000 2.227 135 K HA -0.272 4.049 4.320 0.001 0.000 0.208 135 K C 1.822 178.434 176.600 0.020 0.000 1.045 135 K CA 2.362 58.660 56.287 0.018 0.000 0.931 135 K CB -0.102 32.403 32.500 0.008 0.000 0.721 135 K HN 0.621 nan 8.250 nan 0.000 0.469 136 E N 0.084 120.300 120.200 0.027 0.000 2.693 136 E HA 0.118 4.469 4.350 0.001 0.000 0.214 136 E C -0.019 176.606 176.600 0.042 0.000 0.990 136 E CA -0.194 56.224 56.400 0.030 0.000 1.047 136 E CB -0.157 29.559 29.700 0.027 0.000 1.039 136 E HN 0.286 nan 8.360 nan 0.000 0.475 137 L N 0.401 121.651 121.223 0.045 0.000 2.347 137 L HA 0.716 5.056 4.340 0.001 0.000 0.268 137 L C 0.155 177.054 176.870 0.049 0.000 1.019 137 L CA -1.244 53.628 54.840 0.054 0.000 0.806 137 L CB 1.785 43.880 42.059 0.061 0.000 1.339 137 L HN 0.031 nan 8.230 nan 0.000 0.463 138 V N 0.000 119.947 119.914 0.055 0.000 2.409 138 V HA 0.000 4.121 4.120 0.001 0.000 0.244 138 V CA 0.000 62.331 62.300 0.051 0.000 1.235 138 V CB 0.000 31.852 31.823 0.048 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556