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 1dps_1_J DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL IDHLDTMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE CNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.888 176.870 0.031 0.000 1.165 14 L CA 0.000 54.850 54.840 0.016 0.000 0.813 14 L CB 0.000 42.069 42.059 0.016 0.000 0.961 15 L N 2.061 123.296 121.223 0.021 0.000 2.418 15 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 15 L C -0.341 176.558 176.870 0.047 0.000 1.143 15 L CA -0.322 54.541 54.840 0.038 0.000 0.809 15 L CB 0.398 42.465 42.059 0.014 0.000 1.124 15 L HN 0.415 nan 8.230 nan 0.000 0.456 16 Y N 1.701 121.999 120.300 -0.004 0.000 2.511 16 Y HA 0.303 4.852 4.550 -0.001 0.000 0.332 16 Y C 0.211 176.109 175.900 -0.005 0.000 1.177 16 Y CA 0.116 58.214 58.100 -0.004 0.000 1.422 16 Y CB 0.877 39.335 38.460 -0.003 0.000 1.271 16 Y HN 0.584 nan 8.280 nan 0.000 0.550 17 T N 5.685 119.497 114.554 -1.236 0.000 2.885 17 T HA 0.339 4.689 4.350 -0.001 0.000 0.322 17 T C 0.345 174.494 174.700 -0.918 0.000 1.387 17 T CA -0.791 60.699 62.100 -1.016 0.000 1.041 17 T CB 1.116 69.743 68.868 -0.402 0.000 1.287 17 T HN 0.796 nan 8.240 nan 0.000 0.491 18 R N 1.476 121.649 120.500 -0.544 0.000 2.280 18 R HA 0.092 4.432 4.340 -0.001 0.000 0.207 18 R C 0.999 177.233 176.300 -0.110 0.000 1.043 18 R CA 0.046 56.040 56.100 -0.176 0.000 1.006 18 R CB -0.063 30.207 30.300 -0.050 0.000 0.885 18 R HN 0.465 nan 8.270 nan 0.000 0.467 19 N N 2.520 121.133 118.700 -0.145 0.000 2.411 19 N HA -0.109 4.630 4.740 -0.001 0.000 0.265 19 N C -0.166 175.307 175.510 -0.062 0.000 1.266 19 N CA 0.493 53.490 53.050 -0.089 0.000 0.889 19 N CB 0.794 39.223 38.487 -0.096 0.000 1.069 19 N HN 0.166 nan 8.380 nan 0.000 0.476 20 D N 2.834 123.215 120.400 -0.033 0.000 2.358 20 D HA 0.000 4.640 4.640 -0.001 0.000 0.224 20 D C 0.112 176.404 176.300 -0.013 0.000 1.123 20 D CA -0.289 53.703 54.000 -0.014 0.000 0.833 20 D CB -0.246 40.553 40.800 -0.001 0.000 0.946 20 D HN 0.082 nan 8.370 nan 0.000 0.505 21 V N 1.883 121.784 119.914 -0.022 0.000 2.673 21 V HA 0.032 4.152 4.120 -0.001 0.000 0.303 21 V C 1.240 177.328 176.094 -0.012 0.000 1.046 21 V CA -0.154 62.135 62.300 -0.018 0.000 1.126 21 V CB 0.674 32.483 31.823 -0.024 0.000 0.934 21 V HN 0.477 nan 8.190 nan 0.000 0.487 22 S N 3.224 118.920 115.700 -0.007 0.000 2.569 22 S HA -0.007 4.463 4.470 -0.001 0.000 0.274 22 S C 0.827 175.426 174.600 -0.002 0.000 1.353 22 S CA -0.188 58.012 58.200 -0.001 0.000 1.023 22 S CB 0.509 63.708 63.200 -0.001 0.000 0.876 22 S HN 0.720 nan 8.310 nan 0.000 0.540 23 D N 1.527 121.930 120.400 0.005 0.000 2.123 23 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 23 D C 2.087 178.387 176.300 0.001 0.000 0.992 23 D CA 1.717 55.720 54.000 0.006 0.000 0.833 23 D CB -0.703 40.105 40.800 0.012 0.000 0.954 23 D HN 0.593 nan 8.370 nan 0.000 0.455 24 S N -0.059 115.641 115.700 -0.000 0.000 2.356 24 S HA -0.216 4.253 4.470 -0.001 0.000 0.223 24 S C 1.886 176.482 174.600 -0.006 0.000 1.032 24 S CA 1.601 59.799 58.200 -0.002 0.000 1.005 24 S CB -0.112 63.086 63.200 -0.002 0.000 0.867 24 S HN 0.242 nan 8.310 nan 0.000 0.449 25 E N 0.179 120.375 120.200 -0.008 0.000 2.150 25 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 25 E C 2.116 178.707 176.600 -0.015 0.000 0.985 25 E CA 0.890 57.283 56.400 -0.012 0.000 0.814 25 E CB 0.012 29.704 29.700 -0.013 0.000 0.752 25 E HN 0.462 nan 8.360 nan 0.000 0.466 26 K N 0.396 120.788 120.400 -0.014 0.000 2.026 26 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 26 K C 2.136 178.727 176.600 -0.016 0.000 1.048 26 K CA 1.536 57.813 56.287 -0.018 0.000 0.929 26 K CB -0.005 32.485 32.500 -0.017 0.000 0.713 26 K HN 0.013 nan 8.250 nan 0.000 0.439 27 K N 0.358 120.752 120.400 -0.010 0.000 2.057 27 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 27 K C 2.241 178.834 176.600 -0.011 0.000 1.049 27 K CA 1.303 57.585 56.287 -0.009 0.000 0.931 27 K CB -0.168 32.329 32.500 -0.004 0.000 0.714 27 K HN 0.125 nan 8.250 nan 0.000 0.440 28 A N 1.044 123.857 122.820 -0.011 0.000 1.933 28 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 28 A C 2.215 179.789 177.584 -0.017 0.000 1.175 28 A CA 1.971 54.000 52.037 -0.012 0.000 0.628 28 A CB -0.860 18.133 19.000 -0.012 0.000 0.814 28 A HN 0.258 nan 8.150 nan 0.000 0.444 29 T N -0.497 114.045 114.554 -0.020 0.000 2.812 29 T HA -0.077 4.273 4.350 -0.001 0.000 0.264 29 T C 1.874 176.557 174.700 -0.028 0.000 1.042 29 T CA 1.390 63.475 62.100 -0.026 0.000 1.140 29 T CB -0.369 68.481 68.868 -0.029 0.000 0.870 29 T HN 0.142 nan 8.240 nan 0.000 0.445 30 V N 2.114 122.014 119.914 -0.025 0.000 2.343 30 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 30 V C 2.666 178.747 176.094 -0.021 0.000 1.051 30 V CA 1.569 63.854 62.300 -0.024 0.000 1.036 30 V CB -0.530 31.282 31.823 -0.019 0.000 0.654 30 V HN 0.449 nan 8.190 nan 0.000 0.451 31 E N -0.015 120.175 120.200 -0.016 0.000 2.072 31 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 31 E C 2.119 178.710 176.600 -0.015 0.000 0.985 31 E CA 1.090 57.483 56.400 -0.012 0.000 0.801 31 E CB -0.590 29.105 29.700 -0.008 0.000 0.750 31 E HN 0.567 nan 8.360 nan 0.000 0.452 32 L N 0.445 121.657 121.223 -0.019 0.000 2.017 32 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 32 L C 2.414 179.264 176.870 -0.033 0.000 1.073 32 L CA 1.048 55.874 54.840 -0.023 0.000 0.745 32 L CB -0.171 41.872 42.059 -0.026 0.000 0.894 32 L HN 0.069 nan 8.230 nan 0.000 0.432 33 L N -0.192 121.004 121.223 -0.044 0.000 2.093 33 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 33 L C 2.310 179.147 176.870 -0.055 0.000 1.085 33 L CA 0.944 55.745 54.840 -0.065 0.000 0.755 33 L CB -0.724 41.295 42.059 -0.066 0.000 0.904 33 L HN 0.356 nan 8.230 nan 0.000 0.435 34 N N -0.080 118.601 118.700 -0.033 0.000 2.223 34 N HA -0.141 4.598 4.740 -0.001 0.000 0.185 34 N C 1.924 177.431 175.510 -0.005 0.000 1.016 34 N CA 0.957 53.996 53.050 -0.018 0.000 0.863 34 N CB -0.127 38.353 38.487 -0.011 0.000 0.983 34 N HN 0.240 nan 8.380 nan 0.000 0.429 35 R N 0.560 121.059 120.500 -0.002 0.000 2.081 35 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 35 R C 1.832 178.154 176.300 0.036 0.000 1.131 35 R CA 1.000 57.109 56.100 0.015 0.000 0.960 35 R CB -0.028 30.279 30.300 0.011 0.000 0.856 35 R HN 0.310 nan 8.270 nan 0.000 0.436 36 Q N 0.093 119.902 119.800 0.015 0.000 2.079 36 Q HA -0.087 4.253 4.340 -0.001 0.000 0.200 36 Q C 2.297 178.334 176.000 0.060 0.000 0.974 36 Q CA 1.081 56.906 55.803 0.037 0.000 0.840 36 Q CB -0.482 28.182 28.738 -0.123 0.000 0.898 36 Q HN 0.164 nan 8.270 nan 0.000 0.430 37 V N 1.346 121.247 119.914 -0.022 0.000 2.332 37 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 37 V C 2.356 178.498 176.094 0.081 0.000 1.055 37 V CA 1.530 63.833 62.300 0.005 0.000 1.038 37 V CB -0.580 31.231 31.823 -0.020 0.000 0.651 37 V HN 0.258 nan 8.190 nan 0.000 0.450 38 I N 0.436 121.044 120.570 0.065 0.000 2.127 38 I HA -0.343 3.827 4.170 -0.001 0.000 0.241 38 I C 2.816 178.980 176.117 0.079 0.000 1.075 38 I CA 2.256 63.592 61.300 0.061 0.000 1.334 38 I CB -0.443 37.581 38.000 0.041 0.000 1.040 38 I HN 0.505 nan 8.210 nan 0.000 0.405 39 Q N -0.061 119.803 119.800 0.106 0.000 2.230 39 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 39 Q C 2.083 178.113 176.000 0.049 0.000 0.963 39 Q CA 1.390 57.233 55.803 0.067 0.000 0.866 39 Q CB -0.467 28.298 28.738 0.044 0.000 0.931 39 Q HN 0.329 nan 8.270 nan 0.000 0.452 40 F N 1.437 121.355 119.950 -0.054 0.000 2.163 40 F HA 0.008 4.535 4.527 0.000 0.000 0.297 40 F C 2.073 177.845 175.800 -0.046 0.000 1.094 40 F CA 0.736 58.701 58.000 -0.058 0.000 1.290 40 F CB -0.114 38.868 39.000 -0.029 0.000 1.017 40 F HN -0.001 nan 8.300 nan 0.000 0.483 41 I N -0.395 120.266 120.570 0.150 0.000 2.179 41 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 41 I C 2.219 178.348 176.117 0.019 0.000 1.088 41 I CA 1.595 62.938 61.300 0.072 0.000 1.357 41 I CB -0.420 37.616 38.000 0.059 0.000 1.051 41 I HN 0.041 nan 8.210 nan 0.000 0.409 42 D N 0.954 121.360 120.400 0.010 0.000 2.117 42 D HA -0.196 4.444 4.640 -0.001 0.000 0.197 42 D C 2.038 178.298 176.300 -0.065 0.000 0.987 42 D CA 1.174 55.165 54.000 -0.014 0.000 0.829 42 D CB -0.066 40.733 40.800 -0.001 0.000 0.961 42 D HN 0.099 nan 8.370 nan 0.000 0.460 43 L N 0.485 121.632 121.223 -0.125 0.000 2.083 43 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 43 L C 2.397 179.156 176.870 -0.185 0.000 1.083 43 L CA 2.109 56.810 54.840 -0.231 0.000 0.752 43 L CB -0.888 40.892 42.059 -0.464 0.000 0.899 43 L HN 0.151 nan 8.230 nan 0.000 0.433 44 S N -1.360 114.267 115.700 -0.121 0.000 2.402 44 S HA -0.152 4.318 4.470 -0.001 0.000 0.229 44 S C 1.998 176.520 174.600 -0.130 0.000 1.021 44 S CA 1.256 59.402 58.200 -0.091 0.000 0.974 44 S CB -0.746 62.439 63.200 -0.026 0.000 0.800 44 S HN 0.488 nan 8.310 nan 0.000 0.484 45 L N 0.526 121.687 121.223 -0.104 0.000 2.072 45 L HA 0.090 4.429 4.340 -0.001 0.000 0.205 45 L C 2.635 179.391 176.870 -0.190 0.000 1.079 45 L CA 1.140 55.913 54.840 -0.111 0.000 0.752 45 L CB -0.564 41.475 42.059 -0.032 0.000 0.906 45 L HN 0.295 nan 8.230 nan 0.000 0.436 46 I N -0.378 120.080 120.570 -0.188 0.000 2.286 46 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 46 I C 2.490 178.372 176.117 -0.393 0.000 1.115 46 I CA 1.294 62.403 61.300 -0.318 0.000 1.392 46 I CB -0.420 37.456 38.000 -0.207 0.000 1.065 46 I HN 0.268 nan 8.210 nan 0.000 0.418 47 T N 0.645 115.054 114.554 -0.241 0.000 2.684 47 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 47 T C 1.982 176.432 174.700 -0.417 0.000 1.036 47 T CA 1.152 63.131 62.100 -0.202 0.000 1.148 47 T CB -0.071 68.751 68.868 -0.078 0.000 0.863 47 T HN 0.201 nan 8.240 nan 0.000 0.436 48 K N 0.781 120.831 120.400 -0.584 0.000 2.103 48 K HA -0.024 4.295 4.320 -0.001 0.000 0.204 48 K C 2.459 178.443 176.600 -1.027 0.000 1.052 48 K CA 0.955 56.618 56.287 -1.040 0.000 0.945 48 K CB -0.347 31.402 32.500 -1.251 0.000 0.722 48 K HN 0.279 nan 8.250 nan 0.000 0.443 49 Q N 1.102 120.549 119.800 -0.588 0.000 2.096 49 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 49 Q C 1.806 177.723 176.000 -0.139 0.000 0.982 49 Q CA 2.156 57.848 55.803 -0.184 0.000 0.850 49 Q CB -0.294 28.346 28.738 -0.164 0.000 0.901 49 Q HN 0.265 nan 8.270 nan 0.000 0.422 50 A N -0.530 122.085 122.820 -0.341 0.000 1.873 50 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 50 A C 2.013 179.395 177.584 -0.337 0.000 1.186 50 A CA 1.699 53.529 52.037 -0.345 0.000 0.616 50 A CB -1.208 17.669 19.000 -0.204 0.000 0.823 50 A HN 0.795 nan 8.150 nan 0.000 0.442 51 H N -2.493 116.361 119.070 -0.361 0.000 2.387 51 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 51 H C 1.771 177.163 175.328 0.105 0.000 1.099 51 H CA 1.966 57.868 56.048 -0.244 0.000 1.315 51 H CB -0.225 29.249 29.762 -0.480 0.000 1.380 51 H HN 0.577 nan 8.280 nan 0.000 0.513 52 W N 0.973 122.326 121.300 0.088 0.000 2.418 52 W HA 0.007 4.666 4.660 -0.002 0.000 0.292 52 W C 1.092 177.658 176.519 0.078 0.000 1.213 52 W CA 0.559 57.949 57.345 0.074 0.000 1.283 52 W CB -0.450 29.083 29.460 0.121 0.000 1.119 52 W HN 0.386 nan 8.180 nan 0.000 0.542 53 N N 0.225 119.098 118.700 0.287 0.000 2.276 53 N HA 0.063 4.803 4.740 -0.001 0.000 0.212 53 N C 0.353 176.023 175.510 0.267 0.000 1.127 53 N CA 0.231 53.443 53.050 0.271 0.000 0.834 53 N CB 0.020 38.697 38.487 0.318 0.000 1.014 53 N HN 0.211 nan 8.380 nan 0.000 0.491 54 M N 0.193 119.878 119.600 0.142 0.000 2.528 54 M HA 0.574 5.054 4.480 -0.001 0.000 0.318 54 M C -0.300 176.154 176.300 0.256 0.000 1.195 54 M CA -0.674 54.773 55.300 0.245 0.000 1.000 54 M CB 1.929 34.616 32.600 0.145 0.000 1.615 54 M HN -0.115 nan 8.290 nan 0.000 0.469 55 R N 0.405 121.036 120.500 0.219 0.000 2.690 55 R HA 0.914 5.254 4.340 -0.001 0.000 0.269 55 R C -0.635 175.717 176.300 0.087 0.000 1.037 55 R CA -0.590 55.514 56.100 0.007 0.000 0.877 55 R CB 1.044 31.256 30.300 -0.147 0.000 1.255 55 R HN 1.300 nan 8.270 nan 0.000 0.467 56 G N 0.256 109.079 108.800 0.037 0.000 2.331 56 G HA2 0.330 4.289 3.960 -0.001 0.000 0.479 56 G HA3 0.330 4.289 3.960 -0.001 0.000 0.479 56 G C -0.878 174.075 174.900 0.088 0.000 1.262 56 G CA -0.451 44.682 45.100 0.056 0.000 1.029 56 G HN 1.032 nan 8.290 nan 0.000 0.487 57 A N -0.156 122.702 122.820 0.063 0.000 2.565 57 A HA 0.450 4.770 4.320 -0.001 0.000 0.237 57 A C 1.363 178.986 177.584 0.066 0.000 1.053 57 A CA 1.872 53.941 52.037 0.053 0.000 0.755 57 A CB -0.287 18.731 19.000 0.030 0.000 0.980 57 A HN 2.597 nan 8.150 nan 0.000 0.506 58 N N 0.122 118.853 118.700 0.051 0.000 2.741 58 N HA -0.244 4.496 4.740 -0.001 0.000 0.250 58 N C 0.058 175.584 175.510 0.028 0.000 1.115 58 N CA 1.479 54.539 53.050 0.016 0.000 0.724 58 N CB -1.880 36.595 38.487 -0.020 0.000 1.090 58 N HN 0.823 nan 8.380 nan 0.000 0.558 59 F N 0.692 120.619 119.950 -0.038 0.000 2.046 59 F HA -0.109 4.417 4.527 -0.002 0.000 0.297 59 F C 2.109 177.885 175.800 -0.041 0.000 1.123 59 F CA 2.004 59.978 58.000 -0.042 0.000 1.199 59 F CB -0.698 38.264 39.000 -0.064 0.000 0.972 59 F HN 0.196 nan 8.300 nan 0.000 0.474 60 I N 1.039 121.422 120.570 -0.311 0.000 2.163 60 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 60 I C 2.410 178.335 176.117 -0.319 0.000 1.085 60 I CA 1.842 62.886 61.300 -0.427 0.000 1.347 60 I CB -1.192 36.762 38.000 -0.076 0.000 1.044 60 I HN 0.262 nan 8.210 nan 0.000 0.408 61 A N -0.700 121.989 122.820 -0.218 0.000 1.930 61 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 61 A C 2.368 179.794 177.584 -0.265 0.000 1.175 61 A CA 1.911 53.824 52.037 -0.208 0.000 0.627 61 A CB -1.121 17.776 19.000 -0.173 0.000 0.815 61 A HN 0.316 nan 8.150 nan 0.000 0.443 62 V N -0.564 119.189 119.914 -0.268 0.000 2.358 62 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 62 V C 2.444 178.352 176.094 -0.310 0.000 1.047 62 V CA 2.400 64.533 62.300 -0.278 0.000 1.035 62 V CB -0.977 30.734 31.823 -0.186 0.000 0.658 62 V HN 0.853 nan 8.190 nan 0.000 0.452 63 H N 0.793 119.561 119.070 -0.503 0.000 2.319 63 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 63 H C 2.279 177.470 175.328 -0.228 0.000 1.092 63 H CA 2.409 58.169 56.048 -0.480 0.000 1.302 63 H CB 0.009 29.146 29.762 -1.041 0.000 1.373 63 H HN 0.518 nan 8.280 nan 0.000 0.497 64 E N -0.192 119.853 120.200 -0.258 0.000 2.106 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 64 E C 2.369 178.773 176.600 -0.327 0.000 0.984 64 E CA 0.996 57.254 56.400 -0.237 0.000 0.806 64 E CB -0.126 29.483 29.700 -0.152 0.000 0.750 64 E HN 0.554 nan 8.360 nan 0.000 0.458 65 M N 0.878 120.235 119.600 -0.406 0.000 2.080 65 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 65 M C 2.066 177.782 176.300 -0.974 0.000 1.068 65 M CA 1.508 56.446 55.300 -0.604 0.000 1.109 65 M CB -0.015 32.216 32.600 -0.615 0.000 1.342 65 M HN 0.113 nan 8.290 nan 0.000 0.405 66 L N 0.026 120.757 121.223 -0.820 0.000 2.131 66 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 66 L C 2.073 178.587 176.870 -0.593 0.000 1.092 66 L CA 1.532 55.909 54.840 -0.772 0.000 0.759 66 L CB -0.875 40.901 42.059 -0.472 0.000 0.903 66 L HN 0.390 nan 8.230 nan 0.000 0.435 67 D N 0.103 120.166 120.400 -0.562 0.000 2.117 67 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 67 D C 2.151 178.272 176.300 -0.299 0.000 0.987 67 D CA 1.388 55.087 54.000 -0.502 0.000 0.829 67 D CB -0.033 40.534 40.800 -0.388 0.000 0.961 67 D HN 0.198 nan 8.370 nan 0.000 0.460 68 G N -0.699 107.937 108.800 -0.273 0.000 2.422 68 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 68 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 68 G C 1.328 176.207 174.900 -0.035 0.000 1.146 68 G CA 0.428 45.453 45.100 -0.124 0.000 0.769 68 G HN 0.210 nan 8.290 nan 0.000 0.547 69 F N 1.088 120.787 119.950 -0.417 0.000 2.126 69 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 69 F C 2.649 178.331 175.800 -0.196 0.000 1.096 69 F CA 0.786 58.439 58.000 -0.578 0.000 1.255 69 F CB -0.799 37.857 39.000 -0.574 0.000 0.997 69 F HN 0.083 nan 8.300 nan 0.000 0.479 70 R N 0.611 121.113 120.500 0.004 0.000 2.091 70 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 70 R C 1.990 178.297 176.300 0.012 0.000 1.136 70 R CA 2.016 58.095 56.100 -0.034 0.000 0.959 70 R CB -0.902 29.291 30.300 -0.178 0.000 0.856 70 R HN 0.224 nan 8.270 nan 0.000 0.437 71 T N 0.935 115.489 114.554 -0.000 0.000 2.708 71 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 71 T C 1.855 176.596 174.700 0.068 0.000 1.037 71 T CA 1.711 63.824 62.100 0.020 0.000 1.146 71 T CB -0.363 68.509 68.868 0.006 0.000 0.865 71 T HN 0.442 nan 8.240 nan 0.000 0.435 72 A N 1.143 124.047 122.820 0.140 0.000 1.902 72 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 72 A C 2.327 180.072 177.584 0.268 0.000 1.181 72 A CA 1.193 53.356 52.037 0.211 0.000 0.623 72 A CB -0.861 18.436 19.000 0.494 0.000 0.818 72 A HN 0.475 nan 8.150 nan 0.000 0.443 73 L N 0.117 121.538 121.223 0.330 0.000 2.046 73 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 73 L C 2.634 179.675 176.870 0.284 0.000 1.077 73 L CA 1.721 56.785 54.840 0.373 0.000 0.747 73 L CB -0.699 41.488 42.059 0.213 0.000 0.896 73 L HN 0.670 nan 8.230 nan 0.000 0.432 74 I N -2.957 117.700 120.570 0.145 0.000 2.394 74 I HA -0.189 3.981 4.170 -0.001 0.000 0.251 74 I C 1.697 177.842 176.117 0.047 0.000 1.136 74 I CA 1.347 62.700 61.300 0.089 0.000 1.425 74 I CB -0.564 37.464 38.000 0.046 0.000 1.079 74 I HN 0.162 nan 8.210 nan 0.000 0.425 75 D N 0.970 121.372 120.400 0.004 0.000 2.117 75 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 75 D C 2.218 178.453 176.300 -0.108 0.000 0.982 75 D CA 1.323 55.276 54.000 -0.080 0.000 0.828 75 D CB -0.404 40.307 40.800 -0.147 0.000 0.967 75 D HN 0.484 nan 8.370 nan 0.000 0.464 76 H N 0.472 119.566 119.070 0.039 0.000 2.326 76 H HA -0.062 4.493 4.556 -0.001 0.000 0.301 76 H C 2.372 177.603 175.328 -0.162 0.000 1.081 76 H CA 1.070 57.089 56.048 -0.048 0.000 1.334 76 H CB -0.378 29.388 29.762 0.008 0.000 1.385 76 H HN 0.195 nan 8.280 nan 0.000 0.504 77 L N 0.218 121.449 121.223 0.013 0.000 2.141 77 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 77 L C 1.607 178.443 176.870 -0.057 0.000 1.094 77 L CA 1.768 56.555 54.840 -0.090 0.000 0.763 77 L CB -0.415 41.664 42.059 0.032 0.000 0.908 77 L HN -0.154 nan 8.230 nan 0.000 0.437 78 D N 0.261 120.647 120.400 -0.023 0.000 2.117 78 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 78 D C 2.186 178.462 176.300 -0.041 0.000 0.982 78 D CA 1.862 55.846 54.000 -0.026 0.000 0.828 78 D CB -0.364 40.425 40.800 -0.018 0.000 0.967 78 D HN 0.428 nan 8.370 nan 0.000 0.464 79 T N 0.614 115.141 114.554 -0.047 0.000 2.746 79 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 79 T C 2.106 176.768 174.700 -0.063 0.000 1.039 79 T CA 1.001 63.073 62.100 -0.047 0.000 1.142 79 T CB -0.142 68.706 68.868 -0.033 0.000 0.866 79 T HN 0.149 nan 8.240 nan 0.000 0.444 80 M N 0.842 120.384 119.600 -0.096 0.000 2.132 80 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 80 M C 2.825 179.075 176.300 -0.084 0.000 1.065 80 M CA 1.538 56.767 55.300 -0.119 0.000 1.122 80 M CB -0.431 32.048 32.600 -0.202 0.000 1.365 80 M HN 0.295 nan 8.290 nan 0.000 0.411 81 A N 0.301 123.079 122.820 -0.070 0.000 1.902 81 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 81 A C 1.923 179.483 177.584 -0.040 0.000 1.181 81 A CA 1.752 53.760 52.037 -0.047 0.000 0.623 81 A CB -0.694 18.286 19.000 -0.033 0.000 0.818 81 A HN 0.535 nan 8.150 nan 0.000 0.443 82 E N -0.987 119.189 120.200 -0.040 0.000 2.110 82 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 82 E C 2.274 178.851 176.600 -0.039 0.000 0.988 82 E CA 1.183 57.561 56.400 -0.035 0.000 0.804 82 E CB -0.116 29.564 29.700 -0.033 0.000 0.745 82 E HN 0.452 nan 8.360 nan 0.000 0.458 83 R N 1.246 121.719 120.500 -0.045 0.000 2.081 83 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 83 R C 2.016 178.289 176.300 -0.044 0.000 1.131 83 R CA 1.645 57.717 56.100 -0.046 0.000 0.960 83 R CB -0.729 29.540 30.300 -0.051 0.000 0.856 83 R HN 0.149 nan 8.270 nan 0.000 0.436 84 A N 0.139 122.932 122.820 -0.044 0.000 1.908 84 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 84 A C 2.269 179.832 177.584 -0.035 0.000 1.181 84 A CA 2.130 54.144 52.037 -0.039 0.000 0.627 84 A CB -1.060 17.917 19.000 -0.037 0.000 0.818 84 A HN 0.338 nan 8.150 nan 0.000 0.445 85 V N -2.558 117.336 119.914 -0.034 0.000 2.667 85 V HA -0.218 3.902 4.120 -0.001 0.000 0.252 85 V C 2.034 178.103 176.094 -0.041 0.000 1.065 85 V CA 2.128 64.408 62.300 -0.032 0.000 1.083 85 V CB -1.092 30.715 31.823 -0.027 0.000 0.692 85 V HN 0.580 nan 8.190 nan 0.000 0.468 86 Q N 0.419 120.192 119.800 -0.044 0.000 2.170 86 Q HA 0.075 4.415 4.340 -0.001 0.000 0.203 86 Q C 1.948 177.911 176.000 -0.061 0.000 0.976 86 Q CA 1.688 57.459 55.803 -0.053 0.000 0.858 86 Q CB -0.262 28.447 28.738 -0.048 0.000 0.907 86 Q HN 0.629 nan 8.270 nan 0.000 0.433 87 L N -0.742 120.451 121.223 -0.051 0.000 2.627 87 L HA 0.171 4.510 4.340 -0.001 0.000 0.232 87 L C 0.896 177.737 176.870 -0.048 0.000 1.150 87 L CA 0.305 55.115 54.840 -0.050 0.000 0.917 87 L CB -0.094 41.942 42.059 -0.040 0.000 1.104 87 L HN 0.417 nan 8.230 nan 0.000 0.445 88 G N -0.313 108.456 108.800 -0.051 0.000 2.141 88 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.242 88 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.242 88 G C 0.496 175.382 174.900 -0.023 0.000 0.982 88 G CA -0.121 44.955 45.100 -0.041 0.000 0.662 88 G HN 0.520 nan 8.290 nan 0.000 0.527 89 G N -1.422 107.364 108.800 -0.023 0.000 2.537 89 G HA2 0.656 4.616 3.960 -0.001 0.000 0.297 89 G HA3 0.656 4.616 3.960 -0.001 0.000 0.297 89 G C -0.366 174.526 174.900 -0.014 0.000 1.310 89 G CA -0.048 45.043 45.100 -0.016 0.000 1.027 89 G HN 0.930 nan 8.290 nan 0.000 0.505 90 V N 0.675 120.583 119.914 -0.010 0.000 2.357 90 V HA 0.584 4.703 4.120 -0.001 0.000 0.284 90 V C 0.610 176.699 176.094 -0.009 0.000 1.018 90 V CA -0.804 61.492 62.300 -0.007 0.000 0.841 90 V CB 0.887 32.709 31.823 -0.002 0.000 0.991 90 V HN 1.010 nan 8.190 nan 0.000 0.437 91 A N 6.575 129.389 122.820 -0.011 0.000 2.401 91 A HA 0.737 5.057 4.320 -0.001 0.000 0.259 91 A C -0.467 177.115 177.584 -0.005 0.000 1.103 91 A CA -0.177 51.853 52.037 -0.012 0.000 0.789 91 A CB 0.131 19.122 19.000 -0.016 0.000 1.035 91 A HN 0.819 nan 8.150 nan 0.000 0.491 92 L N 2.734 123.956 121.223 -0.002 0.000 2.319 92 L HA 0.621 4.961 4.340 -0.001 0.000 0.281 92 L C 0.862 177.737 176.870 0.009 0.000 1.005 92 L CA -0.165 54.678 54.840 0.004 0.000 0.828 92 L CB 1.997 44.060 42.059 0.005 0.000 1.227 92 L HN 0.871 nan 8.230 nan 0.000 0.415 93 G N 0.667 109.474 108.800 0.012 0.000 4.658 93 G HA2 0.134 4.094 3.960 -0.001 0.000 0.279 93 G HA3 0.134 4.094 3.960 -0.001 0.000 0.279 93 G C 0.199 175.111 174.900 0.021 0.000 0.997 93 G CA -0.037 45.074 45.100 0.018 0.000 0.765 93 G HN 0.513 nan 8.290 nan 0.000 0.442 94 T N -2.877 111.688 114.554 0.019 0.000 2.899 94 T HA 0.371 4.721 4.350 -0.001 0.000 0.284 94 T C 1.591 176.305 174.700 0.024 0.000 1.004 94 T CA 0.372 62.485 62.100 0.021 0.000 1.043 94 T CB 1.632 70.511 68.868 0.018 0.000 1.013 94 T HN -0.137 nan 8.240 nan 0.000 0.518 95 T N 1.504 116.073 114.554 0.026 0.000 2.699 95 T HA -0.172 4.178 4.350 -0.001 0.000 0.268 95 T C 2.054 176.771 174.700 0.027 0.000 1.036 95 T CA 1.882 64.000 62.100 0.030 0.000 1.147 95 T CB -0.404 68.484 68.868 0.032 0.000 0.862 95 T HN 0.666 nan 8.240 nan 0.000 0.446 96 Q N 0.389 120.203 119.800 0.024 0.000 2.084 96 Q HA -0.010 4.329 4.340 -0.001 0.000 0.202 96 Q C 2.501 178.513 176.000 0.021 0.000 0.978 96 Q CA 0.945 56.761 55.803 0.022 0.000 0.844 96 Q CB -0.652 28.097 28.738 0.019 0.000 0.898 96 Q HN 0.354 nan 8.270 nan 0.000 0.426 97 V N 0.250 120.176 119.914 0.020 0.000 2.379 97 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 97 V C 1.992 178.099 176.094 0.022 0.000 1.044 97 V CA 1.426 63.737 62.300 0.019 0.000 1.036 97 V CB -0.434 31.399 31.823 0.017 0.000 0.664 97 V HN 0.331 nan 8.190 nan 0.000 0.453 98 I N 0.573 121.158 120.570 0.025 0.000 2.226 98 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 98 I C 2.512 178.646 176.117 0.028 0.000 1.100 98 I CA 1.847 63.163 61.300 0.028 0.000 1.374 98 I CB -0.580 37.438 38.000 0.030 0.000 1.057 98 I HN 0.414 nan 8.210 nan 0.000 0.413 99 N N 0.314 119.031 118.700 0.029 0.000 2.166 99 N HA -0.225 4.515 4.740 -0.001 0.000 0.186 99 N C 2.001 177.527 175.510 0.026 0.000 1.019 99 N CA 1.774 54.842 53.050 0.030 0.000 0.856 99 N CB 0.080 38.585 38.487 0.030 0.000 0.993 99 N HN 0.263 nan 8.380 nan 0.000 0.426 100 S N -0.057 115.656 115.700 0.023 0.000 2.406 100 S HA 0.035 4.504 4.470 -0.001 0.000 0.228 100 S C 1.491 176.103 174.600 0.019 0.000 1.020 100 S CA 0.859 59.071 58.200 0.020 0.000 0.965 100 S CB 0.103 63.314 63.200 0.018 0.000 0.798 100 S HN 0.326 nan 8.310 nan 0.000 0.488 101 K N 0.545 120.957 120.400 0.020 0.000 2.374 101 K HA 0.172 4.492 4.320 -0.001 0.000 0.202 101 K C 0.353 176.966 176.600 0.021 0.000 1.040 101 K CA -0.060 56.239 56.287 0.019 0.000 1.085 101 K CB 0.689 33.199 32.500 0.018 0.000 0.873 101 K HN 0.208 nan 8.250 nan 0.000 0.539 102 T N 2.754 117.322 114.554 0.024 0.000 2.928 102 T HA 0.056 4.406 4.350 -0.001 0.000 0.305 102 T C -1.578 173.134 174.700 0.021 0.000 1.035 102 T CA -1.263 60.851 62.100 0.024 0.000 1.145 102 T CB 0.734 69.618 68.868 0.026 0.000 0.963 102 T HN 0.049 nan 8.240 nan 0.000 0.545 103 P HA 0.196 nan 4.420 nan 0.000 0.255 103 P C -0.073 177.237 177.300 0.017 0.000 1.248 103 P CA 0.111 63.220 63.100 0.015 0.000 0.807 103 P CB 0.227 31.934 31.700 0.012 0.000 1.150 104 L N 0.907 122.142 121.223 0.020 0.000 2.276 104 L HA 0.313 4.652 4.340 -0.001 0.000 0.286 104 L C 0.941 177.838 176.870 0.046 0.000 1.061 104 L CA -0.832 54.027 54.840 0.031 0.000 0.807 104 L CB 1.020 43.095 42.059 0.026 0.000 1.177 104 L HN -0.113 nan 8.230 nan 0.000 0.429 105 K N 2.455 122.884 120.400 0.048 0.000 2.448 105 K HA 0.039 4.358 4.320 -0.001 0.000 0.278 105 K C 0.293 176.935 176.600 0.069 0.000 1.009 105 K CA -0.189 56.124 56.287 0.044 0.000 0.995 105 K CB 0.854 33.370 32.500 0.026 0.000 0.917 105 K HN 0.561 nan 8.250 nan 0.000 0.481 106 S N 3.252 118.988 115.700 0.060 0.000 2.626 106 S HA -0.148 4.321 4.470 -0.001 0.000 0.303 106 S C -0.651 174.007 174.600 0.098 0.000 1.256 106 S CA -0.126 58.124 58.200 0.084 0.000 1.069 106 S CB -0.111 63.123 63.200 0.057 0.000 0.807 106 S HN 0.452 nan 8.310 nan 0.000 0.500 107 Y N 7.246 127.569 120.300 0.038 0.000 2.377 107 Y HA 0.325 4.875 4.550 -0.001 0.000 0.330 107 Y C -1.632 174.292 175.900 0.040 0.000 1.108 107 Y CA -1.878 56.250 58.100 0.046 0.000 1.308 107 Y CB 0.554 39.053 38.460 0.066 0.000 1.216 107 Y HN 0.523 nan 8.280 nan 0.000 0.518 108 P HA 0.015 nan 4.420 nan 0.000 0.267 108 P C -0.038 177.237 177.300 -0.041 0.000 1.209 108 P CA 0.362 63.326 63.100 -0.227 0.000 0.763 108 P CB 0.930 32.425 31.700 -0.343 0.000 0.816 109 L N 1.923 123.167 121.223 0.035 0.000 2.592 109 L HA 0.043 4.383 4.340 -0.001 0.000 0.227 109 L C 1.118 178.006 176.870 0.031 0.000 1.127 109 L CA 0.543 55.442 54.840 0.099 0.000 0.884 109 L CB -0.414 41.709 42.059 0.107 0.000 1.065 109 L HN 0.377 nan 8.230 nan 0.000 0.457 110 D N 0.489 120.862 120.400 -0.045 0.000 2.462 110 D HA 0.112 4.751 4.640 -0.001 0.000 0.221 110 D C 0.481 176.664 176.300 -0.195 0.000 1.173 110 D CA -0.251 53.711 54.000 -0.063 0.000 0.831 110 D CB -0.157 40.642 40.800 -0.002 0.000 1.001 110 D HN 0.348 nan 8.370 nan 0.000 0.499 111 I N -2.803 117.561 120.570 -0.343 0.000 2.676 111 I HA 0.466 4.636 4.170 -0.001 0.000 0.309 111 I C 0.283 175.993 176.117 -0.678 0.000 0.990 111 I CA -0.743 60.304 61.300 -0.423 0.000 1.168 111 I CB 1.594 39.317 38.000 -0.462 0.000 1.343 111 I HN -0.232 nan 8.210 nan 0.000 0.482 112 H N 1.878 120.951 119.070 0.005 0.000 2.998 112 H HA 0.167 4.722 4.556 -0.001 0.000 0.223 112 H C 0.053 175.510 175.328 0.216 0.000 0.906 112 H CA -0.208 55.956 56.048 0.193 0.000 1.014 112 H CB 0.142 29.972 29.762 0.115 0.000 1.389 112 H HN 0.702 nan 8.280 nan 0.000 0.467 113 N N 1.759 120.575 118.700 0.193 0.000 2.357 113 N HA -0.063 4.676 4.740 -0.001 0.000 0.257 113 N C 1.451 177.089 175.510 0.213 0.000 1.250 113 N CA 0.026 53.171 53.050 0.159 0.000 0.862 113 N CB 1.143 39.678 38.487 0.079 0.000 1.066 113 N HN -0.141 nan 8.380 nan 0.000 0.468 114 V N 2.561 122.603 119.914 0.214 0.000 2.324 114 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 114 V C 2.190 178.377 176.094 0.155 0.000 1.060 114 V CA 1.632 64.058 62.300 0.211 0.000 1.042 114 V CB -0.578 31.338 31.823 0.155 0.000 0.650 114 V HN 0.760 nan 8.190 nan 0.000 0.450 115 Q N -0.555 119.305 119.800 0.099 0.000 2.124 115 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 115 Q C 2.053 178.085 176.000 0.054 0.000 0.977 115 Q CA 1.542 57.383 55.803 0.063 0.000 0.850 115 Q CB -0.513 28.249 28.738 0.040 0.000 0.901 115 Q HN 0.657 nan 8.270 nan 0.000 0.429 116 D N -0.282 120.137 120.400 0.032 0.000 2.097 116 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 116 D C 1.876 178.159 176.300 -0.028 0.000 0.984 116 D CA 1.074 55.052 54.000 -0.038 0.000 0.826 116 D CB -0.303 40.428 40.800 -0.115 0.000 0.973 116 D HN 0.439 nan 8.370 nan 0.000 0.460 117 H N 0.119 119.238 119.070 0.082 0.000 2.353 117 H HA 0.016 4.571 4.556 -0.001 0.000 0.300 117 H C 2.250 177.657 175.328 0.131 0.000 1.090 117 H CA 0.733 56.873 56.048 0.154 0.000 1.327 117 H CB -0.041 29.821 29.762 0.167 0.000 1.383 117 H HN 0.038 nan 8.280 nan 0.000 0.508 118 L N 0.355 121.692 121.223 0.189 0.000 2.083 118 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 118 L C 2.142 179.070 176.870 0.097 0.000 1.083 118 L CA 1.403 56.309 54.840 0.108 0.000 0.752 118 L CB -0.237 41.856 42.059 0.058 0.000 0.899 118 L HN 0.242 nan 8.230 nan 0.000 0.433 119 K N -0.493 119.955 120.400 0.080 0.000 2.057 119 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 119 K C 2.094 178.741 176.600 0.079 0.000 1.050 119 K CA 0.918 57.242 56.287 0.061 0.000 0.935 119 K CB -0.040 32.477 32.500 0.029 0.000 0.715 119 K HN 0.198 nan 8.250 nan 0.000 0.439 120 E N 1.045 121.297 120.200 0.087 0.000 2.106 120 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 120 E C 2.129 178.888 176.600 0.265 0.000 0.984 120 E CA 0.963 57.427 56.400 0.106 0.000 0.806 120 E CB -0.134 29.548 29.700 -0.031 0.000 0.750 120 E HN 0.302 nan 8.360 nan 0.000 0.458 121 L N 0.499 121.909 121.223 0.311 0.000 2.056 121 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 121 L C 2.568 179.604 176.870 0.277 0.000 1.078 121 L CA 1.025 56.059 54.840 0.324 0.000 0.749 121 L CB -0.501 41.673 42.059 0.191 0.000 0.901 121 L HN 0.054 nan 8.230 nan 0.000 0.433 122 A N -0.007 122.910 122.820 0.162 0.000 1.908 122 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 122 A C 1.911 179.591 177.584 0.161 0.000 1.181 122 A CA 2.122 54.243 52.037 0.140 0.000 0.627 122 A CB -0.558 18.498 19.000 0.093 0.000 0.818 122 A HN 0.366 nan 8.150 nan 0.000 0.445 123 D N -0.567 119.915 120.400 0.137 0.000 2.117 123 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 123 D C 2.226 178.596 176.300 0.117 0.000 0.987 123 D CA 1.299 55.363 54.000 0.107 0.000 0.829 123 D CB -0.323 40.524 40.800 0.078 0.000 0.961 123 D HN 0.482 nan 8.370 nan 0.000 0.460 124 R N -0.723 119.873 120.500 0.161 0.000 2.090 124 R HA -0.059 4.280 4.340 -0.001 0.000 0.228 124 R C 2.305 178.648 176.300 0.071 0.000 1.110 124 R CA 0.587 56.758 56.100 0.118 0.000 0.973 124 R CB -0.294 30.095 30.300 0.149 0.000 0.869 124 R HN 0.234 nan 8.270 nan 0.000 0.440 125 Y N 0.742 121.053 120.300 0.018 0.000 2.224 125 Y HA -0.159 4.391 4.550 0.000 0.000 0.289 125 Y C 2.456 178.338 175.900 -0.028 0.000 1.146 125 Y CA 1.283 59.373 58.100 -0.017 0.000 1.182 125 Y CB -0.347 38.130 38.460 0.028 0.000 0.983 125 Y HN 0.112 nan 8.280 nan 0.000 0.524 126 A N -0.123 122.785 122.820 0.146 0.000 1.930 126 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 126 A C 2.136 179.734 177.584 0.024 0.000 1.175 126 A CA 1.526 53.608 52.037 0.075 0.000 0.627 126 A CB -0.755 18.291 19.000 0.076 0.000 0.815 126 A HN 0.326 nan 8.150 nan 0.000 0.443 127 I N 0.071 120.649 120.570 0.015 0.000 2.127 127 I HA -0.194 3.976 4.170 -0.001 0.000 0.241 127 I C 2.535 178.629 176.117 -0.039 0.000 1.075 127 I CA 1.315 62.611 61.300 -0.007 0.000 1.334 127 I CB -1.425 36.571 38.000 -0.006 0.000 1.040 127 I HN 0.156 nan 8.210 nan 0.000 0.405 128 V N 1.194 121.050 119.914 -0.097 0.000 2.358 128 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 128 V C 2.806 178.827 176.094 -0.121 0.000 1.047 128 V CA 1.631 63.834 62.300 -0.161 0.000 1.035 128 V CB -1.218 30.372 31.823 -0.389 0.000 0.658 128 V HN 0.442 nan 8.190 nan 0.000 0.452 129 A N 0.689 123.445 122.820 -0.107 0.000 1.877 129 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 129 A C 2.073 179.634 177.584 -0.038 0.000 1.186 129 A CA 2.131 54.124 52.037 -0.073 0.000 0.620 129 A CB -0.698 18.280 19.000 -0.037 0.000 0.822 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 N N -0.025 118.661 118.700 -0.022 0.000 2.188 130 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 130 N C 1.437 176.940 175.510 -0.010 0.000 1.018 130 N CA 1.652 54.694 53.050 -0.013 0.000 0.858 130 N CB -0.498 37.987 38.487 -0.003 0.000 0.989 130 N HN 0.696 nan 8.380 nan 0.000 0.426 131 D N 0.161 120.557 120.400 -0.007 0.000 2.097 131 D HA -0.067 4.573 4.640 -0.001 0.000 0.197 131 D C 1.855 178.163 176.300 0.013 0.000 0.984 131 D CA 0.461 54.464 54.000 0.004 0.000 0.826 131 D CB 0.011 40.817 40.800 0.010 0.000 0.973 131 D HN -0.049 nan 8.370 nan 0.000 0.460 132 V N 0.223 120.154 119.914 0.029 0.000 2.515 132 V HA -0.118 4.001 4.120 -0.001 0.000 0.250 132 V C 2.390 178.483 176.094 -0.003 0.000 1.058 132 V CA 1.651 63.976 62.300 0.042 0.000 1.064 132 V CB -0.455 31.445 31.823 0.129 0.000 0.675 132 V HN 0.188 nan 8.190 nan 0.000 0.461 133 R N -0.085 120.405 120.500 -0.017 0.000 2.092 133 R HA -0.190 4.150 4.340 -0.001 0.000 0.231 133 R C 2.440 178.725 176.300 -0.026 0.000 1.119 133 R CA 1.985 58.066 56.100 -0.032 0.000 0.970 133 R CB -0.247 30.030 30.300 -0.038 0.000 0.864 133 R HN 0.537 nan 8.270 nan 0.000 0.440 134 K N -0.157 120.233 120.400 -0.018 0.000 2.103 134 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 134 K C 1.857 178.447 176.600 -0.016 0.000 1.052 134 K CA 1.200 57.478 56.287 -0.015 0.000 0.945 134 K CB -0.087 32.407 32.500 -0.010 0.000 0.722 134 K HN 0.191 nan 8.250 nan 0.000 0.443 135 A N 1.551 124.363 122.820 -0.014 0.000 1.978 135 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 135 A C 2.010 179.578 177.584 -0.026 0.000 1.170 135 A CA 1.379 53.405 52.037 -0.017 0.000 0.636 135 A CB -0.593 18.399 19.000 -0.014 0.000 0.810 135 A HN 0.365 nan 8.150 nan 0.000 0.448 136 I N -0.212 120.339 120.570 -0.031 0.000 2.151 136 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 136 I C 2.613 178.712 176.117 -0.031 0.000 1.080 136 I CA 1.373 62.651 61.300 -0.037 0.000 1.339 136 I CB -0.679 37.296 38.000 -0.041 0.000 1.039 136 I HN 0.392 nan 8.210 nan 0.000 0.409 137 G N -0.064 108.720 108.800 -0.027 0.000 2.509 137 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.218 137 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.218 137 G C 1.442 176.329 174.900 -0.020 0.000 1.124 137 G CA 0.406 45.492 45.100 -0.023 0.000 0.776 137 G HN 0.457 nan 8.290 nan 0.000 0.547 138 E N -0.169 120.019 120.200 -0.020 0.000 2.452 138 E HA 0.311 4.661 4.350 -0.001 0.000 0.197 138 E C 1.212 177.800 176.600 -0.020 0.000 1.022 138 E CA -0.173 56.216 56.400 -0.018 0.000 0.890 138 E CB 0.515 30.206 29.700 -0.015 0.000 0.918 138 E HN 0.289 nan 8.360 nan 0.000 0.496 139 A N 1.871 124.677 122.820 -0.024 0.000 2.410 139 A HA 0.059 4.378 4.320 -0.001 0.000 0.292 139 A C 0.896 178.465 177.584 -0.024 0.000 1.232 139 A CA -0.208 51.813 52.037 -0.027 0.000 0.893 139 A CB 0.202 19.182 19.000 -0.034 0.000 1.131 139 A HN -0.082 nan 8.150 nan 0.000 0.530 140 K N 1.524 121.911 120.400 -0.021 0.000 2.155 140 K HA -0.081 4.239 4.320 -0.001 0.000 0.203 140 K C 0.263 176.850 176.600 -0.021 0.000 1.052 140 K CA 0.779 57.055 56.287 -0.019 0.000 0.948 140 K CB -0.314 32.176 32.500 -0.016 0.000 0.728 140 K HN 0.839 nan 8.250 nan 0.000 0.448 141 D N 1.837 122.223 120.400 -0.023 0.000 2.346 141 D HA -0.019 4.621 4.640 -0.001 0.000 0.260 141 D C 0.407 176.691 176.300 -0.027 0.000 1.252 141 D CA 0.043 54.028 54.000 -0.025 0.000 0.895 141 D CB 0.628 41.411 40.800 -0.028 0.000 1.097 141 D HN -0.072 nan 8.370 nan 0.000 0.489 142 D N 3.160 123.545 120.400 -0.025 0.000 2.133 142 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 142 D C 1.095 177.379 176.300 -0.028 0.000 0.997 142 D CA 1.030 55.015 54.000 -0.025 0.000 0.840 142 D CB 0.050 40.837 40.800 -0.022 0.000 0.947 142 D HN 0.546 nan 8.370 nan 0.000 0.452 143 D N -0.100 120.284 120.400 -0.028 0.000 2.117 143 D HA -0.094 4.545 4.640 -0.001 0.000 0.197 143 D C 2.013 178.291 176.300 -0.036 0.000 0.987 143 D CA 1.127 55.109 54.000 -0.030 0.000 0.829 143 D CB -0.475 40.307 40.800 -0.030 0.000 0.961 143 D HN 0.171 nan 8.370 nan 0.000 0.460 144 T N 0.521 115.051 114.554 -0.039 0.000 2.777 144 T HA -0.070 4.279 4.350 -0.001 0.000 0.266 144 T C 2.009 176.679 174.700 -0.050 0.000 1.040 144 T CA 1.359 63.430 62.100 -0.048 0.000 1.141 144 T CB -0.262 68.578 68.868 -0.047 0.000 0.868 144 T HN 0.187 nan 8.240 nan 0.000 0.444 145 A N 1.483 124.278 122.820 -0.042 0.000 1.940 145 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 145 A C 2.053 179.610 177.584 -0.045 0.000 1.176 145 A CA 2.192 54.204 52.037 -0.043 0.000 0.631 145 A CB -0.809 18.170 19.000 -0.035 0.000 0.814 145 A HN 0.560 nan 8.150 nan 0.000 0.446 146 D N -0.339 120.037 120.400 -0.040 0.000 2.097 146 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 146 D C 1.737 178.013 176.300 -0.039 0.000 0.984 146 D CA 1.367 55.346 54.000 -0.036 0.000 0.826 146 D CB -0.209 40.574 40.800 -0.029 0.000 0.973 146 D HN 0.468 nan 8.370 nan 0.000 0.460 147 I N 0.231 120.775 120.570 -0.043 0.000 2.163 147 I HA -0.274 3.896 4.170 -0.001 0.000 0.243 147 I C 2.312 178.383 176.117 -0.078 0.000 1.085 147 I CA 0.857 62.130 61.300 -0.045 0.000 1.347 147 I CB -0.265 37.700 38.000 -0.058 0.000 1.044 147 I HN 0.171 nan 8.210 nan 0.000 0.408 148 L N -0.204 120.963 121.223 -0.093 0.000 2.131 148 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 148 L C 2.560 179.367 176.870 -0.105 0.000 1.092 148 L CA 1.375 56.147 54.840 -0.113 0.000 0.759 148 L CB -0.986 41.021 42.059 -0.087 0.000 0.903 148 L HN 0.281 nan 8.230 nan 0.000 0.435 149 T N -0.048 114.457 114.554 -0.082 0.000 2.777 149 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 149 T C 2.062 176.705 174.700 -0.095 0.000 1.040 149 T CA 1.235 63.287 62.100 -0.079 0.000 1.141 149 T CB -0.145 68.688 68.868 -0.059 0.000 0.868 149 T HN 0.436 nan 8.240 nan 0.000 0.444 150 A N 1.470 124.245 122.820 -0.075 0.000 1.902 150 A HA 0.188 4.508 4.320 -0.001 0.000 0.217 150 A C 2.633 180.102 177.584 -0.192 0.000 1.181 150 A CA 1.757 53.768 52.037 -0.043 0.000 0.623 150 A CB -1.069 17.972 19.000 0.068 0.000 0.818 150 A HN 0.495 nan 8.150 nan 0.000 0.443 151 A N -0.774 121.820 122.820 -0.377 0.000 1.902 151 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 151 A C 2.500 179.861 177.584 -0.371 0.000 1.181 151 A CA 2.181 53.766 52.037 -0.753 0.000 0.623 151 A CB -0.979 17.728 19.000 -0.489 0.000 0.818 151 A HN 0.595 nan 8.150 nan 0.000 0.443 152 S N -0.679 114.896 115.700 -0.208 0.000 2.368 152 S HA -0.184 4.285 4.470 -0.001 0.000 0.225 152 S C 2.177 176.654 174.600 -0.206 0.000 1.030 152 S CA 1.439 59.544 58.200 -0.157 0.000 0.999 152 S CB -0.357 62.780 63.200 -0.105 0.000 0.844 152 S HN 0.595 nan 8.310 nan 0.000 0.459 153 R N 0.504 120.882 120.500 -0.203 0.000 2.091 153 R HA -0.071 4.268 4.340 -0.001 0.000 0.238 153 R C 1.963 178.071 176.300 -0.320 0.000 1.136 153 R CA 1.747 57.723 56.100 -0.206 0.000 0.959 153 R CB -0.362 29.851 30.300 -0.146 0.000 0.856 153 R HN 0.430 nan 8.270 nan 0.000 0.437 154 D N 0.198 120.345 120.400 -0.422 0.000 2.123 154 D HA -0.099 4.541 4.640 -0.001 0.000 0.200 154 D C 1.920 177.519 176.300 -1.169 0.000 0.976 154 D CA 0.714 54.220 54.000 -0.823 0.000 0.831 154 D CB -0.041 40.361 40.800 -0.663 0.000 0.974 154 D HN 0.030 nan 8.370 nan 0.000 0.469 155 L N 1.167 121.994 121.223 -0.660 0.000 2.042 155 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 155 L C 1.692 178.408 176.870 -0.257 0.000 1.076 155 L CA 1.684 56.281 54.840 -0.406 0.000 0.749 155 L CB -0.855 41.055 42.059 -0.249 0.000 0.893 155 L HN 0.016 nan 8.230 nan 0.000 0.432 156 D N -0.631 119.626 120.400 -0.239 0.000 2.144 156 D HA -0.174 4.466 4.640 -0.001 0.000 0.200 156 D C 2.168 178.414 176.300 -0.090 0.000 0.978 156 D CA 0.865 54.789 54.000 -0.125 0.000 0.833 156 D CB 0.087 40.810 40.800 -0.128 0.000 0.961 156 D HN 0.259 nan 8.370 nan 0.000 0.470 157 K N -0.162 120.102 120.400 -0.227 0.000 2.025 157 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 157 K C 1.878 178.422 176.600 -0.092 0.000 1.049 157 K CA 0.895 57.094 56.287 -0.146 0.000 0.933 157 K CB -0.101 32.210 32.500 -0.314 0.000 0.714 157 K HN -0.047 nan 8.250 nan 0.000 0.438 158 F N 1.379 121.103 119.950 -0.375 0.000 2.134 158 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 158 F C 2.212 177.884 175.800 -0.214 0.000 1.097 158 F CA 0.545 58.167 58.000 -0.630 0.000 1.264 158 F CB -1.255 37.112 39.000 -1.056 0.000 1.001 158 F HN 0.094 nan 8.300 nan 0.000 0.479 159 L N -0.410 120.891 121.223 0.130 0.000 2.012 159 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 159 L C 2.280 179.273 176.870 0.205 0.000 1.073 159 L CA 1.771 56.701 54.840 0.150 0.000 0.748 159 L CB -1.179 40.971 42.059 0.153 0.000 0.891 159 L HN 0.301 nan 8.230 nan 0.000 0.431 160 W N -0.346 120.985 121.300 0.052 0.000 2.355 160 W HA -0.251 4.409 4.660 0.000 0.000 0.309 160 W C 2.219 178.900 176.519 0.269 0.000 1.206 160 W CA 1.558 58.966 57.345 0.105 0.000 1.284 160 W CB -0.743 28.741 29.460 0.039 0.000 1.145 160 W HN 0.164 nan 8.180 nan 0.000 0.502 161 F N 0.724 120.586 119.950 -0.146 0.000 2.126 161 F HA -0.198 4.329 4.527 0.000 0.000 0.299 161 F C 2.346 178.066 175.800 -0.133 0.000 1.096 161 F CA 1.406 59.244 58.000 -0.270 0.000 1.255 161 F CB -1.415 37.625 39.000 0.066 0.000 0.997 161 F HN -0.078 nan 8.300 nan 0.000 0.479 162 I N -0.246 120.431 120.570 0.177 0.000 2.163 162 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 162 I C 2.273 178.405 176.117 0.024 0.000 1.081 162 I CA 1.383 62.715 61.300 0.053 0.000 1.353 162 I CB -0.514 37.477 38.000 -0.015 0.000 1.054 162 I HN 0.105 nan 8.210 nan 0.000 0.407 163 E N 0.085 120.319 120.200 0.057 0.000 2.110 163 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 163 E C 2.280 178.895 176.600 0.025 0.000 0.988 163 E CA 1.512 57.948 56.400 0.060 0.000 0.804 163 E CB -0.214 29.553 29.700 0.112 0.000 0.745 163 E HN 0.544 nan 8.360 nan 0.000 0.458 164 C N 1.397 120.680 119.300 -0.029 0.000 2.419 164 C HA -0.037 4.423 4.460 -0.001 0.000 0.283 164 C C 1.965 176.903 174.990 -0.087 0.000 1.373 164 C CA 0.263 59.233 59.018 -0.080 0.000 1.781 164 C CB -1.018 26.578 27.740 -0.240 0.000 1.886 164 C HN 0.399 nan 8.230 nan 0.000 0.520 165 N N 0.617 119.265 118.700 -0.087 0.000 2.412 165 N HA 0.187 4.927 4.740 -0.001 0.000 0.184 165 N C 0.217 175.706 175.510 -0.035 0.000 1.101 165 N CA 0.397 53.398 53.050 -0.082 0.000 0.881 165 N CB 0.179 38.603 38.487 -0.106 0.000 0.969 165 N HN 0.517 nan 8.380 nan 0.000 0.459 166 I N 1.963 122.525 120.570 -0.012 0.000 2.416 166 I HA 0.036 4.206 4.170 -0.001 0.000 0.288 166 I C 0.907 177.028 176.117 0.007 0.000 1.051 166 I CA -0.190 61.115 61.300 0.007 0.000 1.375 166 I CB 0.774 38.788 38.000 0.022 0.000 1.407 166 I HN -0.098 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.205 120.200 0.008 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 167 E CA 0.000 56.405 56.400 0.008 0.000 0.976 167 E CB 0.000 29.705 29.700 0.008 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440