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 3pyt_1_J DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.619 176.600 0.031 0.000 0.988 25 K CA 0.000 56.298 56.287 0.018 0.000 0.838 25 K CB 0.000 32.504 32.500 0.007 0.000 1.064 26 T N 2.155 116.727 114.554 0.030 0.000 2.897 26 T HA -0.172 4.178 4.350 0.000 0.000 0.304 26 T C 0.120 174.861 174.700 0.069 0.000 1.051 26 T CA 0.655 62.786 62.100 0.052 0.000 1.132 26 T CB -0.152 68.735 68.868 0.032 0.000 1.066 26 T HN 0.318 nan 8.240 nan 0.000 0.518 27 Y N 3.615 123.912 120.300 -0.006 0.000 2.550 27 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 27 Y C -0.357 175.531 175.900 -0.020 0.000 1.245 27 Y CA -0.440 57.655 58.100 -0.008 0.000 1.462 27 Y CB 0.481 38.941 38.460 0.001 0.000 1.340 27 Y HN 0.336 nan 8.280 nan 0.000 0.604 28 V N 6.703 126.036 119.914 -0.967 0.000 2.567 28 V HA 0.308 4.428 4.120 0.000 0.000 0.298 28 V C -2.328 173.120 176.094 -1.077 0.000 1.047 28 V CA -1.957 59.847 62.300 -0.827 0.000 0.880 28 V CB 1.399 32.990 31.823 -0.386 0.000 1.009 28 V HN 0.723 nan 8.190 nan 0.000 0.429 29 P HA 0.162 nan 4.420 nan 0.000 0.266 29 P C -0.321 176.858 177.300 -0.201 0.000 1.193 29 P CA 0.218 63.112 63.100 -0.344 0.000 0.770 29 P CB 0.615 32.242 31.700 -0.121 0.000 0.836 30 K N 1.419 121.782 120.400 -0.061 0.000 2.245 30 K HA 0.278 4.598 4.320 0.000 0.000 0.234 30 K C 0.281 176.881 176.600 -0.000 0.000 1.021 30 K CA -0.903 55.365 56.287 -0.032 0.000 0.898 30 K CB 0.615 33.115 32.500 0.001 0.000 1.163 30 K HN 0.406 nan 8.250 nan 0.000 0.459 31 Q N 0.902 120.703 119.800 0.002 0.000 2.354 31 Q HA 0.028 4.368 4.340 0.000 0.000 0.310 31 Q C -0.311 175.710 176.000 0.036 0.000 1.104 31 Q CA 0.630 56.443 55.803 0.016 0.000 0.968 31 Q CB 0.523 29.271 28.738 0.016 0.000 1.251 31 Q HN 0.258 nan 8.270 nan 0.000 0.411 32 V N 0.990 120.931 119.914 0.045 0.000 3.147 32 V HA 0.172 4.292 4.120 0.000 0.000 0.306 32 V C -0.615 175.516 176.094 0.062 0.000 1.209 32 V CA -0.962 61.373 62.300 0.059 0.000 1.023 32 V CB 2.409 34.275 31.823 0.073 0.000 1.059 32 V HN 0.686 nan 8.190 nan 0.000 0.435 33 E N 2.997 123.235 120.200 0.064 0.000 2.338 33 E HA 0.418 4.768 4.350 0.000 0.000 0.272 33 E C -2.540 174.115 176.600 0.091 0.000 1.029 33 E CA -1.510 54.931 56.400 0.069 0.000 0.872 33 E CB 1.054 30.791 29.700 0.061 0.000 1.015 33 E HN 0.384 nan 8.360 nan 0.000 0.417 34 P HA 0.127 nan 4.420 nan 0.000 0.276 34 P C -0.859 176.526 177.300 0.141 0.000 1.264 34 P CA -0.187 62.967 63.100 0.091 0.000 0.769 34 P CB 0.503 32.180 31.700 -0.038 0.000 0.840 35 R N 3.390 123.988 120.500 0.163 0.000 2.537 35 R HA 0.100 4.440 4.340 0.000 0.000 0.280 35 R C -0.714 175.716 176.300 0.216 0.000 1.058 35 R CA 0.080 56.310 56.100 0.218 0.000 1.057 35 R CB 0.238 30.638 30.300 0.166 0.000 0.973 35 R HN 0.375 nan 8.270 nan 0.000 0.438 36 W N 3.047 124.376 121.300 0.048 0.000 2.367 36 W HA 0.504 5.164 4.660 0.000 0.000 0.369 36 W C -0.364 176.182 176.519 0.045 0.000 1.276 36 W CA -0.263 57.129 57.345 0.078 0.000 1.415 36 W CB 0.856 30.332 29.460 0.027 0.000 1.306 36 W HN 0.216 nan 8.180 nan 0.000 0.669 37 V N 1.186 121.271 119.914 0.285 0.000 3.226 37 V HA 0.553 4.673 4.120 0.000 0.000 0.304 37 V C -1.665 174.490 176.094 0.102 0.000 1.336 37 V CA -1.129 61.253 62.300 0.137 0.000 1.066 37 V CB 2.039 33.895 31.823 0.054 0.000 1.087 37 V HN 0.262 nan 8.190 nan 0.000 0.451 38 L N 2.527 123.778 121.223 0.047 0.000 2.431 38 L HA 0.746 5.086 4.340 0.000 0.000 0.266 38 L C -1.171 175.712 176.870 0.023 0.000 0.978 38 L CA -0.387 54.462 54.840 0.015 0.000 0.822 38 L CB 1.724 43.783 42.059 0.000 0.000 1.310 38 L HN 0.606 nan 8.230 nan 0.000 0.409 39 I N 1.593 122.178 120.570 0.026 0.000 2.730 39 I HA 0.408 4.578 4.170 0.000 0.000 0.298 39 I C -1.138 175.003 176.117 0.040 0.000 1.089 39 I CA -0.761 60.555 61.300 0.026 0.000 1.041 39 I CB 2.277 40.287 38.000 0.016 0.000 1.235 39 I HN 0.497 nan 8.210 nan 0.000 0.423 40 D N 2.549 122.971 120.400 0.036 0.000 2.256 40 D HA 0.610 5.250 4.640 0.000 0.000 0.240 40 D C 0.455 176.775 176.300 0.035 0.000 1.062 40 D CA -0.249 53.775 54.000 0.041 0.000 0.832 40 D CB 2.211 43.033 40.800 0.038 0.000 1.135 40 D HN 0.648 nan 8.370 nan 0.000 0.484 41 A N 3.533 126.378 122.820 0.040 0.000 2.095 41 A HA 0.069 4.389 4.320 0.000 0.000 0.212 41 A C 0.758 178.360 177.584 0.031 0.000 1.162 41 A CA 0.136 52.194 52.037 0.035 0.000 0.753 41 A CB -0.576 18.449 19.000 0.042 0.000 0.840 41 A HN 0.709 nan 8.150 nan 0.000 0.468 42 E N -0.281 119.938 120.200 0.032 0.000 2.529 42 E HA 0.289 4.639 4.350 0.000 0.000 0.259 42 E C 0.945 177.558 176.600 0.022 0.000 0.966 42 E CA 0.553 56.969 56.400 0.027 0.000 0.937 42 E CB -0.128 29.588 29.700 0.027 0.000 0.923 42 E HN 0.880 nan 8.360 nan 0.000 0.468 43 G N 3.401 112.212 108.800 0.019 0.000 2.225 43 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 43 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 43 G C -0.133 174.776 174.900 0.015 0.000 0.988 43 G CA 0.334 45.443 45.100 0.015 0.000 0.625 43 G HN 0.538 nan 8.290 nan 0.000 0.527 44 K N 2.244 122.655 120.400 0.017 0.000 2.339 44 K HA 0.375 4.695 4.320 0.000 0.000 0.286 44 K C 0.440 177.050 176.600 0.017 0.000 1.050 44 K CA 0.011 56.307 56.287 0.016 0.000 0.956 44 K CB 0.519 33.029 32.500 0.017 0.000 0.990 44 K HN 0.240 nan 8.250 nan 0.000 0.475 45 T N 4.009 118.572 114.554 0.015 0.000 2.792 45 T HA -0.045 4.305 4.350 0.000 0.000 0.286 45 T C 1.811 176.524 174.700 0.022 0.000 0.970 45 T CA -0.177 61.934 62.100 0.017 0.000 1.187 45 T CB 0.173 69.050 68.868 0.014 0.000 0.915 45 T HN 0.569 nan 8.240 nan 0.000 0.529 46 L N 4.461 125.701 121.223 0.029 0.000 2.010 46 L HA -0.142 4.198 4.340 0.000 0.000 0.219 46 L C 2.394 179.285 176.870 0.035 0.000 1.077 46 L CA 2.618 57.480 54.840 0.037 0.000 0.773 46 L CB -1.028 41.063 42.059 0.053 0.000 0.892 46 L HN 0.725 nan 8.230 nan 0.000 0.436 47 G N -0.866 107.954 108.800 0.034 0.000 2.414 47 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 47 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 47 G C 1.544 176.454 174.900 0.016 0.000 1.188 47 G CA 0.702 45.819 45.100 0.028 0.000 0.783 47 G HN 0.378 nan 8.290 nan 0.000 0.537 48 R N -0.104 120.404 120.500 0.013 0.000 2.117 48 R HA -0.100 4.240 4.340 0.000 0.000 0.243 48 R C 2.451 178.754 176.300 0.004 0.000 1.143 48 R CA 1.262 57.366 56.100 0.007 0.000 0.968 48 R CB -1.032 29.272 30.300 0.007 0.000 0.863 48 R HN 0.435 nan 8.270 nan 0.000 0.444 49 L N 0.951 122.178 121.223 0.008 0.000 2.027 49 L HA -0.037 4.303 4.340 0.000 0.000 0.206 49 L C 2.363 179.232 176.870 -0.002 0.000 1.074 49 L CA 1.998 56.841 54.840 0.004 0.000 0.745 49 L CB -0.895 41.170 42.059 0.010 0.000 0.898 49 L HN 0.138 nan 8.230 nan 0.000 0.433 50 A N -1.368 121.453 122.820 0.002 0.000 1.892 50 A HA -0.261 4.059 4.320 0.000 0.000 0.218 50 A C 2.305 179.881 177.584 -0.014 0.000 1.188 50 A CA 2.497 54.531 52.037 -0.005 0.000 0.631 50 A CB -1.409 17.596 19.000 0.009 0.000 0.822 50 A HN 0.524 nan 8.150 nan 0.000 0.447 51 T N -0.403 114.145 114.554 -0.009 0.000 2.592 51 T HA -0.216 4.134 4.350 0.000 0.000 0.267 51 T C 2.136 176.822 174.700 -0.023 0.000 1.060 51 T CA 1.882 63.972 62.100 -0.016 0.000 1.167 51 T CB -0.221 68.639 68.868 -0.012 0.000 0.863 51 T HN 0.356 nan 8.240 nan 0.000 0.431 52 K N 0.680 121.069 120.400 -0.019 0.000 1.991 52 K HA -0.005 4.315 4.320 0.000 0.000 0.212 52 K C 2.307 178.892 176.600 -0.024 0.000 1.049 52 K CA 1.298 57.573 56.287 -0.020 0.000 0.932 52 K CB -0.841 31.648 32.500 -0.018 0.000 0.717 52 K HN 0.430 nan 8.250 nan 0.000 0.441 53 I N 0.974 121.526 120.570 -0.031 0.000 2.181 53 I HA -0.356 3.814 4.170 0.000 0.000 0.247 53 I C 2.434 178.517 176.117 -0.057 0.000 1.081 53 I CA 1.483 62.755 61.300 -0.047 0.000 1.340 53 I CB -0.620 37.345 38.000 -0.058 0.000 1.036 53 I HN 0.118 nan 8.210 nan 0.000 0.417 54 A N 0.684 123.474 122.820 -0.051 0.000 1.851 54 A HA -0.223 4.097 4.320 0.000 0.000 0.216 54 A C 2.380 179.931 177.584 -0.055 0.000 1.195 54 A CA 2.650 54.654 52.037 -0.054 0.000 0.622 54 A CB -1.250 17.725 19.000 -0.042 0.000 0.831 54 A HN 0.391 nan 8.150 nan 0.000 0.444 55 T N 0.203 114.729 114.554 -0.048 0.000 2.929 55 T HA -0.071 4.279 4.350 0.000 0.000 0.271 55 T C 1.635 176.331 174.700 -0.007 0.000 1.085 55 T CA 1.265 63.326 62.100 -0.064 0.000 1.125 55 T CB -0.271 68.565 68.868 -0.053 0.000 0.874 55 T HN 0.181 nan 8.240 nan 0.000 0.494 56 L N 0.516 121.767 121.223 0.048 0.000 2.023 56 L HA 0.071 4.411 4.340 0.000 0.000 0.205 56 L C 2.242 179.151 176.870 0.065 0.000 1.073 56 L CA 1.092 56.025 54.840 0.155 0.000 0.745 56 L CB -1.299 40.800 42.059 0.066 0.000 0.900 56 L HN 0.195 nan 8.230 nan 0.000 0.435 57 L N -0.066 121.141 121.223 -0.028 0.000 2.034 57 L HA -0.209 4.131 4.340 0.000 0.000 0.217 57 L C 1.274 178.121 176.870 -0.039 0.000 1.077 57 L CA 1.439 56.234 54.840 -0.074 0.000 0.769 57 L CB -1.011 40.984 42.059 -0.107 0.000 0.890 57 L HN 0.336 nan 8.230 nan 0.000 0.435 58 R N -0.288 120.186 120.500 -0.042 0.000 2.438 58 R HA 0.303 4.643 4.340 0.000 0.000 0.287 58 R C 0.760 177.013 176.300 -0.078 0.000 1.077 58 R CA 0.271 56.375 56.100 0.006 0.000 1.034 58 R CB -0.175 30.044 30.300 -0.134 0.000 0.993 58 R HN 0.229 nan 8.270 nan 0.000 0.459 59 G N 2.274 111.179 108.800 0.174 0.000 2.909 59 G HA2 -0.093 3.867 3.960 0.000 0.000 0.269 59 G HA3 -0.093 3.867 3.960 0.000 0.000 0.269 59 G C 0.483 175.290 174.900 -0.154 0.000 0.726 59 G CA -0.050 45.059 45.100 0.015 0.000 2.082 59 G HN 0.629 nan 8.290 nan 0.000 0.588 60 K N -0.111 119.919 120.400 -0.616 0.000 2.402 60 K HA 0.088 4.408 4.320 0.000 0.000 0.204 60 K C 1.531 177.874 176.600 -0.428 0.000 1.056 60 K CA -0.188 55.660 56.287 -0.731 0.000 1.069 60 K CB 0.221 32.189 32.500 -0.886 0.000 0.888 60 K HN 0.715 nan 8.250 nan 0.000 0.546 61 H N -1.310 117.695 119.070 -0.109 0.000 2.582 61 H HA 0.202 4.758 4.556 0.000 0.000 0.269 61 H C 0.107 175.434 175.328 -0.002 0.000 0.962 61 H CA -0.456 55.557 56.048 -0.058 0.000 1.230 61 H CB 0.140 29.879 29.762 -0.039 0.000 1.445 61 H HN -0.124 nan 8.280 nan 0.000 0.528 62 R N 1.847 122.275 120.500 -0.119 0.000 2.679 62 R HA 0.052 4.392 4.340 0.000 0.000 0.268 62 R C -1.711 174.643 176.300 0.090 0.000 1.044 62 R CA -1.019 55.126 56.100 0.075 0.000 1.105 62 R CB 0.333 30.671 30.300 0.062 0.000 0.989 62 R HN 0.229 nan 8.270 nan 0.000 0.447 63 P HA -0.000 nan 4.420 nan 0.000 0.245 63 P C -0.595 176.799 177.300 0.156 0.000 1.199 63 P CA 0.480 63.646 63.100 0.110 0.000 0.807 63 P CB 0.264 32.008 31.700 0.073 0.000 1.002 64 D N 0.198 120.704 120.400 0.177 0.000 2.845 64 D HA -0.059 4.581 4.640 0.000 0.000 0.235 64 D C -0.309 176.132 176.300 0.235 0.000 1.158 64 D CA -0.824 53.321 54.000 0.242 0.000 0.990 64 D CB -0.854 40.136 40.800 0.317 0.000 1.094 64 D HN 0.264 nan 8.370 nan 0.000 0.486 65 W N 1.689 123.009 121.300 0.033 0.000 2.190 65 W HA 0.315 4.975 4.660 0.000 0.000 0.330 65 W C -1.261 175.254 176.519 -0.006 0.000 1.299 65 W CA -0.146 57.193 57.345 -0.010 0.000 1.215 65 W CB 1.064 30.508 29.460 -0.026 0.000 1.147 65 W HN -0.039 nan 8.180 nan 0.000 0.563 66 T N 7.459 121.444 114.554 -0.948 0.000 3.050 66 T HA 0.156 4.506 4.350 0.000 0.000 0.310 66 T C -1.875 171.918 174.700 -1.512 0.000 0.978 66 T CA -0.886 60.599 62.100 -1.025 0.000 1.013 66 T CB 2.113 70.686 68.868 -0.492 0.000 1.000 66 T HN 0.200 nan 8.240 nan 0.000 0.447 67 P HA -0.161 nan 4.420 nan 0.000 0.211 67 P C 1.037 178.092 177.300 -0.407 0.000 1.181 67 P CA 1.353 64.037 63.100 -0.694 0.000 0.929 67 P CB -0.085 31.438 31.700 -0.294 0.000 0.789 68 N N -1.473 117.046 118.700 -0.302 0.000 2.617 68 N HA -0.017 4.723 4.740 0.000 0.000 0.198 68 N C 1.025 176.434 175.510 -0.167 0.000 1.317 68 N CA 0.087 53.028 53.050 -0.182 0.000 0.892 68 N CB -0.349 38.051 38.487 -0.145 0.000 1.041 68 N HN 0.045 nan 8.380 nan 0.000 0.450 69 V N -0.748 119.036 119.914 -0.217 0.000 3.250 69 V HA 0.479 4.599 4.120 0.000 0.000 0.240 69 V C 0.105 176.144 176.094 -0.092 0.000 1.275 69 V CA 0.567 62.773 62.300 -0.156 0.000 1.206 69 V CB -0.104 31.608 31.823 -0.187 0.000 0.976 69 V HN 0.379 nan 8.190 nan 0.000 0.467 70 A N 1.395 124.166 122.820 -0.082 0.000 2.620 70 A HA -0.141 4.179 4.320 0.000 0.000 0.289 70 A C -0.067 177.530 177.584 0.021 0.000 1.424 70 A CA 1.025 53.060 52.037 -0.003 0.000 0.727 70 A CB -2.159 16.839 19.000 -0.004 0.000 1.116 70 A HN 1.103 nan 8.150 nan 0.000 0.404 71 M N 0.092 119.719 119.600 0.046 0.000 3.106 71 M HA 0.576 5.056 4.480 0.000 0.000 0.213 71 M C 0.561 176.924 176.300 0.104 0.000 1.117 71 M CA 0.133 55.478 55.300 0.075 0.000 0.900 71 M CB 0.305 32.942 32.600 0.061 0.000 1.339 71 M HN 1.090 nan 8.290 nan 0.000 0.542 72 G N -0.275 108.574 108.800 0.082 0.000 2.425 72 G HA2 0.518 4.478 3.960 0.000 0.000 0.302 72 G HA3 0.518 4.478 3.960 0.000 0.000 0.302 72 G C -0.509 174.435 174.900 0.074 0.000 1.159 72 G CA -0.599 44.534 45.100 0.056 0.000 0.865 72 G HN 0.425 nan 8.290 nan 0.000 0.515 73 D N -0.490 119.976 120.400 0.111 0.000 2.325 73 D HA 0.010 4.650 4.640 0.000 0.000 0.237 73 D C -0.084 176.193 176.300 -0.038 0.000 1.328 73 D CA 0.311 54.371 54.000 0.100 0.000 0.918 73 D CB 0.451 41.327 40.800 0.126 0.000 1.156 73 D HN 0.139 nan 8.370 nan 0.000 0.485 74 F N 0.125 119.803 119.950 -0.452 0.000 2.963 74 F HA 0.161 4.688 4.527 0.000 0.000 0.321 74 F C -0.012 175.522 175.800 -0.443 0.000 1.234 74 F CA -0.528 57.023 58.000 -0.748 0.000 1.296 74 F CB 0.064 37.871 39.000 -1.988 0.000 0.981 74 F HN -0.090 nan 8.300 nan 0.000 0.507 75 V N 1.830 121.653 119.914 -0.152 0.000 2.886 75 V HA -0.187 3.933 4.120 0.000 0.000 0.294 75 V C 0.285 176.362 176.094 -0.028 0.000 1.219 75 V CA 0.487 62.747 62.300 -0.067 0.000 1.334 75 V CB -0.345 31.425 31.823 -0.089 0.000 0.828 75 V HN -0.010 nan 8.190 nan 0.000 0.480 76 V N 6.656 126.603 119.914 0.055 0.000 2.409 76 V HA 0.482 4.602 4.120 0.000 0.000 0.291 76 V C -0.068 176.070 176.094 0.073 0.000 1.020 76 V CA -0.519 61.842 62.300 0.101 0.000 0.848 76 V CB 1.890 33.771 31.823 0.097 0.000 0.990 76 V HN 0.592 nan 8.190 nan 0.000 0.430 77 V N 5.526 125.511 119.914 0.119 0.000 2.667 77 V HA 0.771 4.891 4.120 0.000 0.000 0.308 77 V C -0.155 176.055 176.094 0.195 0.000 1.048 77 V CA -0.476 61.888 62.300 0.107 0.000 0.928 77 V CB 2.135 33.989 31.823 0.053 0.000 1.004 77 V HN 0.785 nan 8.190 nan 0.000 0.444 78 V N 0.324 120.321 119.914 0.137 0.000 3.160 78 V HA 0.613 4.733 4.120 0.000 0.000 0.310 78 V C 0.092 176.248 176.094 0.104 0.000 1.181 78 V CA -1.073 61.316 62.300 0.148 0.000 1.047 78 V CB 1.590 33.487 31.823 0.122 0.000 1.068 78 V HN 0.896 nan 8.190 nan 0.000 0.441 79 N N -0.208 118.552 118.700 0.100 0.000 2.727 79 N HA -0.250 4.490 4.740 0.000 0.000 0.249 79 N C 1.261 176.812 175.510 0.068 0.000 1.048 79 N CA 0.510 53.605 53.050 0.075 0.000 0.714 79 N CB -0.495 38.027 38.487 0.058 0.000 0.959 79 N HN 1.166 nan 8.380 nan 0.000 0.544 80 A N 1.352 124.220 122.820 0.081 0.000 1.851 80 A HA -0.237 4.083 4.320 0.000 0.000 0.216 80 A C 1.816 179.435 177.584 0.057 0.000 1.195 80 A CA 2.195 54.273 52.037 0.067 0.000 0.622 80 A CB -0.466 18.578 19.000 0.072 0.000 0.831 80 A HN 0.614 nan 8.150 nan 0.000 0.444 81 D N 0.209 120.645 120.400 0.060 0.000 2.347 81 D HA -0.219 4.421 4.640 0.000 0.000 0.208 81 D C 1.233 177.554 176.300 0.035 0.000 0.994 81 D CA 1.758 55.786 54.000 0.047 0.000 0.924 81 D CB -0.455 40.372 40.800 0.045 0.000 0.892 81 D HN 0.587 nan 8.370 nan 0.000 0.471 82 K N -0.016 120.406 120.400 0.037 0.000 2.387 82 K HA 0.195 4.515 4.320 0.000 0.000 0.198 82 K C 0.294 176.909 176.600 0.026 0.000 1.022 82 K CA -0.281 56.023 56.287 0.029 0.000 1.128 82 K CB 0.334 32.852 32.500 0.030 0.000 0.853 82 K HN 0.303 nan 8.250 nan 0.000 0.523 83 I N 2.762 123.350 120.570 0.030 0.000 2.664 83 I HA -0.033 4.137 4.170 0.000 0.000 0.284 83 I C 0.600 176.730 176.117 0.022 0.000 1.154 83 I CA -0.117 61.200 61.300 0.029 0.000 1.402 83 I CB -0.042 37.980 38.000 0.037 0.000 1.395 83 I HN -0.083 nan 8.210 nan 0.000 0.545 84 R N 4.546 125.057 120.500 0.019 0.000 2.679 84 R HA 0.405 4.745 4.340 0.000 0.000 0.268 84 R C -0.492 175.818 176.300 0.016 0.000 1.044 84 R CA -0.270 55.839 56.100 0.015 0.000 1.105 84 R CB 1.346 31.654 30.300 0.013 0.000 0.989 84 R HN 0.553 nan 8.270 nan 0.000 0.447 85 V N 1.870 121.791 119.914 0.012 0.000 2.711 85 V HA 0.180 4.300 4.120 0.000 0.000 0.304 85 V C 0.339 176.438 176.094 0.009 0.000 1.097 85 V CA -0.485 61.823 62.300 0.014 0.000 0.906 85 V CB 2.169 34.001 31.823 0.015 0.000 1.015 85 V HN 1.041 nan 8.190 nan 0.000 0.427 86 T N 4.364 118.924 114.554 0.011 0.000 2.652 86 T HA 0.610 4.960 4.350 0.000 0.000 0.319 86 T C 0.995 175.698 174.700 0.005 0.000 1.029 86 T CA 1.143 63.248 62.100 0.008 0.000 0.990 86 T CB 0.733 69.606 68.868 0.009 0.000 1.098 86 T HN 2.607 nan 8.240 nan 0.000 0.520 87 G N 0.975 109.778 108.800 0.004 0.000 2.581 87 G HA2 -0.279 3.681 3.960 0.000 0.000 0.289 87 G HA3 -0.279 3.681 3.960 0.000 0.000 0.289 87 G C 0.466 175.365 174.900 -0.002 0.000 1.303 87 G CA 0.512 45.614 45.100 0.002 0.000 0.931 87 G HN 0.956 nan 8.290 nan 0.000 0.555 88 K N 0.695 121.093 120.400 -0.003 0.000 2.487 88 K HA 0.033 4.353 4.320 0.000 0.000 0.192 88 K C 2.304 178.895 176.600 -0.015 0.000 1.027 88 K CA 0.590 56.872 56.287 -0.009 0.000 1.054 88 K CB 0.003 32.498 32.500 -0.008 0.000 0.824 88 K HN 0.378 nan 8.250 nan 0.000 0.510 89 K N 1.320 121.713 120.400 -0.011 0.000 1.989 89 K HA -0.270 4.050 4.320 0.000 0.000 0.230 89 K C 1.911 178.484 176.600 -0.044 0.000 0.983 89 K CA 1.735 58.011 56.287 -0.019 0.000 1.003 89 K CB -1.195 31.300 32.500 -0.009 0.000 0.756 89 K HN 0.068 nan 8.250 nan 0.000 0.465 90 L N 1.276 122.470 121.223 -0.047 0.000 2.077 90 L HA -0.313 4.027 4.340 0.000 0.000 0.231 90 L C 2.517 179.341 176.870 -0.075 0.000 1.100 90 L CA 2.394 57.193 54.840 -0.068 0.000 0.819 90 L CB -0.698 41.333 42.059 -0.048 0.000 0.913 90 L HN 0.416 nan 8.230 nan 0.000 0.446 91 E N -1.555 118.614 120.200 -0.051 0.000 2.033 91 E HA -0.219 4.131 4.350 0.000 0.000 0.189 91 E C 2.163 178.736 176.600 -0.045 0.000 0.979 91 E CA 0.916 57.289 56.400 -0.046 0.000 0.802 91 E CB -0.321 29.361 29.700 -0.030 0.000 0.763 91 E HN 0.539 nan 8.360 nan 0.000 0.449 92 Q N 2.013 121.792 119.800 -0.034 0.000 2.079 92 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 92 Q C 0.759 176.745 176.000 -0.024 0.000 0.974 92 Q CA 0.939 56.729 55.803 -0.022 0.000 0.840 92 Q CB 0.015 28.747 28.738 -0.011 0.000 0.898 92 Q HN -0.052 nan 8.270 nan 0.000 0.430 93 K N 1.091 121.469 120.400 -0.038 0.000 2.349 93 K HA 0.236 4.556 4.320 0.000 0.000 0.288 93 K C -1.057 175.501 176.600 -0.070 0.000 1.058 93 K CA -0.078 56.194 56.287 -0.025 0.000 0.953 93 K CB 0.425 32.918 32.500 -0.012 0.000 0.997 93 K HN 0.078 nan 8.250 nan 0.000 0.477 94 I N 4.471 125.054 120.570 0.022 0.000 2.493 94 I HA 0.227 4.397 4.170 0.000 0.000 0.298 94 I C -0.894 175.371 176.117 0.246 0.000 0.998 94 I CA -1.009 60.317 61.300 0.045 0.000 1.137 94 I CB 1.195 39.222 38.000 0.045 0.000 1.310 94 I HN 0.487 nan 8.210 nan 0.000 0.445 95 Y N 3.546 123.820 120.300 -0.043 0.000 2.369 95 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 95 Y C 0.279 176.169 175.900 -0.016 0.000 0.961 95 Y CA -1.522 56.533 58.100 -0.074 0.000 1.186 95 Y CB 1.287 39.649 38.460 -0.163 0.000 1.139 95 Y HN 0.472 nan 8.280 nan 0.000 0.494 96 T N 4.671 119.306 114.554 0.135 0.000 2.869 96 T HA 0.409 4.759 4.350 0.000 0.000 0.295 96 T C 0.240 175.014 174.700 0.124 0.000 0.987 96 T CA -0.657 61.512 62.100 0.115 0.000 1.109 96 T CB 0.787 69.712 68.868 0.094 0.000 0.932 96 T HN 0.550 nan 8.240 nan 0.000 0.518 97 R N 2.500 123.080 120.500 0.133 0.000 2.680 97 R HA 0.192 4.532 4.340 0.000 0.000 0.278 97 R C -1.705 174.676 176.300 0.136 0.000 1.582 97 R CA -0.726 55.450 56.100 0.128 0.000 1.177 97 R CB 0.395 30.761 30.300 0.110 0.000 1.232 97 R HN 0.720 nan 8.270 nan 0.000 0.528 98 Y N 4.648 124.974 120.300 0.043 0.000 2.585 98 Y HA 0.176 4.726 4.550 0.000 0.000 0.354 98 Y C 0.153 176.085 175.900 0.053 0.000 1.024 98 Y CA -0.161 57.965 58.100 0.043 0.000 1.321 98 Y CB 0.363 38.842 38.460 0.031 0.000 1.151 98 Y HN 0.622 nan 8.280 nan 0.000 0.525 99 S N 2.725 118.153 115.700 -0.454 0.000 2.606 99 S HA 0.194 4.664 4.470 0.000 0.000 0.257 99 S C 1.515 175.583 174.600 -0.887 0.000 1.327 99 S CA -0.270 57.675 58.200 -0.426 0.000 0.984 99 S CB 0.846 63.950 63.200 -0.160 0.000 0.941 99 S HN 0.934 nan 8.310 nan 0.000 0.576 100 G N -0.751 107.857 108.800 -0.320 0.000 2.559 100 G HA2 0.120 4.080 3.960 0.000 0.000 0.216 100 G HA3 0.120 4.080 3.960 0.000 0.000 0.216 100 G C -0.033 174.734 174.900 -0.223 0.000 1.126 100 G CA 0.444 45.351 45.100 -0.322 0.000 0.778 100 G HN 0.615 nan 8.290 nan 0.000 0.543 101 Y N 0.015 120.210 120.300 -0.176 0.000 2.565 101 Y HA 0.469 5.019 4.550 0.000 0.000 0.325 101 Y C -1.924 174.022 175.900 0.077 0.000 1.221 101 Y CA -2.732 55.357 58.100 -0.019 0.000 1.316 101 Y CB 0.254 38.693 38.460 -0.036 0.000 1.404 101 Y HN -0.185 nan 8.280 nan 0.000 0.527 102 P HA 0.112 nan 4.420 nan 0.000 0.263 102 P C 0.141 177.539 177.300 0.165 0.000 1.195 102 P CA 0.948 64.150 63.100 0.169 0.000 0.762 102 P CB 0.131 31.907 31.700 0.126 0.000 0.799 103 G N 3.195 112.089 108.800 0.156 0.000 2.356 103 G HA2 -0.234 3.726 3.960 0.000 0.000 0.296 103 G HA3 -0.234 3.726 3.960 0.000 0.000 0.296 103 G C 0.962 175.948 174.900 0.144 0.000 1.022 103 G CA 0.121 45.301 45.100 0.133 0.000 0.961 103 G HN 0.819 nan 8.290 nan 0.000 0.510 104 G N -0.346 108.584 108.800 0.216 0.000 3.124 104 G HA2 0.368 4.328 3.960 0.000 0.000 0.212 104 G HA3 0.368 4.328 3.960 0.000 0.000 0.212 104 G C 1.652 176.665 174.900 0.188 0.000 1.181 104 G CA 0.706 45.883 45.100 0.130 0.000 0.803 104 G HN 0.978 nan 8.290 nan 0.000 0.529 105 L N -0.163 121.194 121.223 0.222 0.000 2.054 105 L HA -0.129 4.212 4.340 0.000 0.000 0.240 105 L C 1.287 178.249 176.870 0.154 0.000 1.107 105 L CA 1.601 56.555 54.840 0.191 0.000 0.833 105 L CB -1.489 40.637 42.059 0.112 0.000 0.929 105 L HN 0.192 nan 8.230 nan 0.000 0.447 106 K N 0.494 120.953 120.400 0.099 0.000 5.728 106 K HA -0.159 4.161 4.320 0.000 0.000 0.427 106 K C -0.870 175.781 176.600 0.086 0.000 1.056 106 K CA 0.888 57.222 56.287 0.078 0.000 1.274 106 K CB -0.750 31.789 32.500 0.066 0.000 1.831 106 K HN 0.590 nan 8.250 nan 0.000 0.384 107 K N 3.449 123.890 120.400 0.070 0.000 2.213 107 K HA 0.414 4.734 4.320 0.000 0.000 0.270 107 K C -0.097 176.535 176.600 0.053 0.000 1.002 107 K CA -0.899 55.429 56.287 0.069 0.000 0.868 107 K CB 1.365 33.897 32.500 0.053 0.000 1.093 107 K HN 0.140 nan 8.250 nan 0.000 0.454 108 I N 5.154 125.764 120.570 0.066 0.000 2.439 108 I HA 0.261 4.431 4.170 0.000 0.000 0.285 108 I C -2.303 173.780 176.117 -0.057 0.000 1.021 108 I CA -3.173 58.142 61.300 0.026 0.000 1.091 108 I CB 1.364 39.405 38.000 0.068 0.000 1.242 108 I HN 0.390 nan 8.210 nan 0.000 0.439 109 P HA 0.158 nan 4.420 nan 0.000 0.274 109 P C 1.156 178.274 177.300 -0.304 0.000 1.231 109 P CA -0.460 62.542 63.100 -0.163 0.000 0.790 109 P CB 1.698 33.339 31.700 -0.098 0.000 0.951 110 L N 1.603 122.592 121.223 -0.390 0.000 2.081 110 L HA -0.234 4.106 4.340 0.000 0.000 0.212 110 L C 2.080 178.787 176.870 -0.273 0.000 1.080 110 L CA 2.052 56.598 54.840 -0.490 0.000 0.754 110 L CB -0.316 41.536 42.059 -0.345 0.000 0.893 110 L HN 0.425 nan 8.230 nan 0.000 0.433 111 E N -0.450 119.647 120.200 -0.171 0.000 2.015 111 E HA -0.241 4.109 4.350 0.000 0.000 0.191 111 E C 2.132 178.675 176.600 -0.095 0.000 0.991 111 E CA 0.866 57.202 56.400 -0.107 0.000 0.802 111 E CB -0.182 29.472 29.700 -0.077 0.000 0.759 111 E HN 0.246 nan 8.360 nan 0.000 0.447 112 K N 0.351 120.694 120.400 -0.095 0.000 2.173 112 K HA -0.196 4.124 4.320 0.000 0.000 0.207 112 K C 2.077 178.635 176.600 -0.070 0.000 1.046 112 K CA 1.034 57.276 56.287 -0.074 0.000 0.929 112 K CB -0.109 32.354 32.500 -0.062 0.000 0.720 112 K HN 0.182 nan 8.250 nan 0.000 0.453 113 M N 0.480 120.030 119.600 -0.084 0.000 2.066 113 M HA -0.172 4.308 4.480 0.000 0.000 0.259 113 M C 2.345 178.648 176.300 0.005 0.000 1.074 113 M CA 1.490 56.778 55.300 -0.021 0.000 1.114 113 M CB -0.911 31.639 32.600 -0.083 0.000 1.306 113 M HN 0.113 nan 8.290 nan 0.000 0.411 114 L N -0.371 120.840 121.223 -0.019 0.000 2.042 114 L HA -0.213 4.127 4.340 0.000 0.000 0.210 114 L C 2.687 179.547 176.870 -0.015 0.000 1.076 114 L CA 1.296 56.136 54.840 0.000 0.000 0.749 114 L CB -1.006 41.047 42.059 -0.010 0.000 0.893 114 L HN 0.321 nan 8.230 nan 0.000 0.432 115 A N -0.749 122.047 122.820 -0.040 0.000 1.883 115 A HA -0.177 4.143 4.320 0.000 0.000 0.217 115 A C 1.802 179.341 177.584 -0.075 0.000 1.186 115 A CA 2.247 54.255 52.037 -0.048 0.000 0.624 115 A CB -0.716 18.252 19.000 -0.053 0.000 0.822 115 A HN 0.471 nan 8.150 nan 0.000 0.444 116 T N -1.478 113.000 114.554 -0.127 0.000 2.902 116 T HA 0.386 4.736 4.350 0.000 0.000 0.287 116 T C 0.222 174.797 174.700 -0.209 0.000 1.048 116 T CA 0.044 61.992 62.100 -0.254 0.000 0.941 116 T CB -0.115 68.493 68.868 -0.433 0.000 1.432 116 T HN 0.611 nan 8.240 nan 0.000 0.586 117 H N 0.537 119.624 119.070 0.030 0.000 3.267 117 H HA 0.154 4.710 4.556 0.000 0.000 0.239 117 H C -2.029 173.328 175.328 0.049 0.000 0.836 117 H CA -1.277 54.795 56.048 0.040 0.000 1.388 117 H CB -0.655 29.133 29.762 0.043 0.000 1.505 117 H HN 0.374 nan 8.280 nan 0.000 0.510 118 P HA -0.077 nan 4.420 nan 0.000 0.238 118 P C 1.036 178.404 177.300 0.114 0.000 1.183 118 P CA 0.471 63.640 63.100 0.114 0.000 0.813 118 P CB 0.588 32.331 31.700 0.072 0.000 0.944 119 E N 1.423 121.686 120.200 0.106 0.000 2.147 119 E HA -0.234 4.116 4.350 0.000 0.000 0.199 119 E C 1.929 178.584 176.600 0.092 0.000 1.005 119 E CA 1.125 57.566 56.400 0.069 0.000 0.810 119 E CB -1.039 28.675 29.700 0.023 0.000 0.736 119 E HN 0.162 nan 8.360 nan 0.000 0.460 120 R N 0.954 121.534 120.500 0.133 0.000 2.097 120 R HA -0.168 4.172 4.340 0.000 0.000 0.236 120 R C 2.779 179.212 176.300 0.222 0.000 1.135 120 R CA 2.355 58.564 56.100 0.181 0.000 0.934 120 R CB -1.025 29.402 30.300 0.212 0.000 0.846 120 R HN 0.304 nan 8.270 nan 0.000 0.431 121 V N -0.619 119.432 119.914 0.228 0.000 2.357 121 V HA -0.312 3.808 4.120 0.000 0.000 0.257 121 V C 2.081 178.292 176.094 0.194 0.000 1.082 121 V CA 1.990 64.447 62.300 0.263 0.000 1.078 121 V CB -0.932 31.005 31.823 0.190 0.000 0.663 121 V HN 0.271 nan 8.190 nan 0.000 0.455 122 L N 0.371 121.673 121.223 0.132 0.000 2.034 122 L HA -0.044 4.296 4.340 0.000 0.000 0.203 122 L C 2.911 179.826 176.870 0.075 0.000 1.074 122 L CA 2.412 57.301 54.840 0.082 0.000 0.748 122 L CB -0.941 41.144 42.059 0.042 0.000 0.905 122 L HN 0.490 nan 8.230 nan 0.000 0.439 123 E N -0.753 119.492 120.200 0.074 0.000 2.086 123 E HA -0.328 4.022 4.350 0.000 0.000 0.205 123 E C 1.826 178.556 176.600 0.217 0.000 1.027 123 E CA 1.480 57.947 56.400 0.111 0.000 0.830 123 E CB -0.492 29.328 29.700 0.198 0.000 0.751 123 E HN 0.501 nan 8.360 nan 0.000 0.456 124 H N -0.678 118.449 119.070 0.095 0.000 2.570 124 H HA 0.093 4.649 4.556 0.000 0.000 0.280 124 H C 0.808 176.121 175.328 -0.025 0.000 1.038 124 H CA 1.116 57.168 56.048 0.007 0.000 1.186 124 H CB 0.231 29.940 29.762 -0.089 0.000 1.339 124 H HN 0.217 nan 8.280 nan 0.000 0.615 125 A N -0.834 122.065 122.820 0.131 0.000 2.591 125 A HA 0.120 4.440 4.320 0.000 0.000 0.204 125 A C 2.046 179.662 177.584 0.053 0.000 1.410 125 A CA 0.395 52.482 52.037 0.084 0.000 1.065 125 A CB -0.069 18.984 19.000 0.089 0.000 1.362 125 A HN 0.164 nan 8.150 nan 0.000 0.566 126 V N -0.575 119.370 119.914 0.051 0.000 2.426 126 V HA -0.013 4.107 4.120 0.000 0.000 0.242 126 V C 2.183 178.328 176.094 0.085 0.000 1.036 126 V CA 1.862 64.171 62.300 0.015 0.000 1.044 126 V CB -1.141 30.629 31.823 -0.089 0.000 0.688 126 V HN 0.421 nan 8.190 nan 0.000 0.462 127 K N 1.662 122.205 120.400 0.238 0.000 2.107 127 K HA -0.217 4.103 4.320 0.000 0.000 0.211 127 K C 2.112 178.755 176.600 0.071 0.000 1.049 127 K CA 2.288 58.743 56.287 0.280 0.000 0.927 127 K CB -0.953 31.631 32.500 0.138 0.000 0.714 127 K HN 0.549 nan 8.250 nan 0.000 0.452 128 G N 0.452 109.271 108.800 0.032 0.000 2.442 128 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 128 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 128 G C 1.337 176.242 174.900 0.010 0.000 1.141 128 G CA 1.095 46.199 45.100 0.006 0.000 0.763 128 G HN 0.289 nan 8.290 nan 0.000 0.554 129 M N -0.040 119.569 119.600 0.015 0.000 2.509 129 M HA 0.347 4.827 4.480 0.000 0.000 0.250 129 M C 0.620 176.922 176.300 0.003 0.000 1.132 129 M CA 0.098 55.400 55.300 0.003 0.000 1.080 129 M CB -0.135 32.462 32.600 -0.005 0.000 1.408 129 M HN -0.017 nan 8.290 nan 0.000 0.484 130 L N 3.699 124.933 121.223 0.018 0.000 2.456 130 L HA 0.150 4.490 4.340 0.000 0.000 0.272 130 L C -1.555 175.326 176.870 0.018 0.000 1.189 130 L CA -1.428 53.427 54.840 0.024 0.000 0.846 130 L CB -0.004 42.092 42.059 0.061 0.000 1.111 130 L HN -0.025 nan 8.230 nan 0.000 0.475 131 P HA 0.067 nan 4.420 nan 0.000 0.272 131 P C -0.594 176.712 177.300 0.010 0.000 1.254 131 P CA -0.286 62.824 63.100 0.018 0.000 0.795 131 P CB 0.759 32.479 31.700 0.034 0.000 1.022 132 K N -0.374 120.027 120.400 0.001 0.000 2.284 132 K HA 0.195 4.515 4.320 0.000 0.000 0.198 132 K C 1.640 178.230 176.600 -0.017 0.000 1.048 132 K CA 0.464 56.743 56.287 -0.013 0.000 0.987 132 K CB -0.834 31.657 32.500 -0.015 0.000 0.800 132 K HN 0.519 nan 8.250 nan 0.000 0.486 133 G N 2.137 110.932 108.800 -0.008 0.000 2.379 133 G HA2 -0.016 3.944 3.960 0.000 0.000 0.287 133 G HA3 -0.016 3.944 3.960 0.000 0.000 0.287 133 G C -1.565 173.325 174.900 -0.017 0.000 1.422 133 G CA -0.617 44.476 45.100 -0.012 0.000 1.081 133 G HN -0.019 nan 8.290 nan 0.000 0.569 134 P HA 0.015 nan 4.420 nan 0.000 0.220 134 P C 2.042 179.336 177.300 -0.011 0.000 1.152 134 P CA 0.189 63.278 63.100 -0.018 0.000 0.812 134 P CB 0.104 31.794 31.700 -0.017 0.000 0.792 135 L N -0.087 121.132 121.223 -0.006 0.000 2.005 135 L HA 0.025 4.365 4.340 0.000 0.000 0.207 135 L C 2.422 179.299 176.870 0.013 0.000 1.072 135 L CA 2.246 57.087 54.840 0.001 0.000 0.744 135 L CB -1.589 40.473 42.059 0.004 0.000 0.895 135 L HN -0.032 nan 8.230 nan 0.000 0.433 136 G N 0.129 108.940 108.800 0.017 0.000 2.574 136 G HA2 -0.353 3.607 3.960 0.000 0.000 0.220 136 G HA3 -0.353 3.607 3.960 0.000 0.000 0.220 136 G C 1.561 176.483 174.900 0.036 0.000 1.173 136 G CA 1.306 46.422 45.100 0.027 0.000 0.772 136 G HN 0.517 nan 8.290 nan 0.000 0.585 137 R N -0.029 120.479 120.500 0.013 0.000 2.148 137 R HA 0.130 4.470 4.340 0.000 0.000 0.223 137 R C 2.466 178.787 176.300 0.035 0.000 1.088 137 R CA 0.775 56.885 56.100 0.016 0.000 0.985 137 R CB -0.465 29.809 30.300 -0.043 0.000 0.880 137 R HN 0.315 nan 8.270 nan 0.000 0.451 138 R N 1.599 122.105 120.500 0.010 0.000 2.094 138 R HA -0.090 4.250 4.340 0.000 0.000 0.239 138 R C 2.413 178.698 176.300 -0.026 0.000 1.137 138 R CA 1.530 57.628 56.100 -0.004 0.000 0.943 138 R CB -0.360 29.935 30.300 -0.008 0.000 0.850 138 R HN 0.188 nan 8.270 nan 0.000 0.433 139 L N -0.544 120.666 121.223 -0.022 0.000 2.013 139 L HA -0.226 4.114 4.340 0.000 0.000 0.212 139 L C 2.398 179.226 176.870 -0.070 0.000 1.073 139 L CA 1.518 56.317 54.840 -0.068 0.000 0.753 139 L CB -0.653 41.390 42.059 -0.027 0.000 0.890 139 L HN 0.254 nan 8.230 nan 0.000 0.432 140 F N 0.963 120.838 119.950 -0.126 0.000 2.307 140 F HA -0.213 4.314 4.527 0.000 0.000 0.301 140 F C 2.430 178.136 175.800 -0.156 0.000 1.076 140 F CA 1.430 59.352 58.000 -0.129 0.000 1.383 140 F CB -0.080 38.856 39.000 -0.106 0.000 1.055 140 F HN -0.070 nan 8.300 nan 0.000 0.526 141 K N -0.218 120.219 120.400 0.061 0.000 2.217 141 K HA -0.076 4.244 4.320 0.000 0.000 0.202 141 K C 2.101 178.537 176.600 -0.273 0.000 1.051 141 K CA 0.423 56.693 56.287 -0.029 0.000 0.952 141 K CB -0.023 32.482 32.500 0.008 0.000 0.736 141 K HN 0.190 nan 8.250 nan 0.000 0.453 142 R N 1.142 121.350 120.500 -0.487 0.000 2.070 142 R HA -0.058 4.282 4.340 0.000 0.000 0.233 142 R C 1.353 177.213 176.300 -0.733 0.000 1.137 142 R CA 0.401 55.891 56.100 -1.016 0.000 0.945 142 R CB -1.307 28.347 30.300 -1.077 0.000 0.845 142 R HN 0.177 nan 8.270 nan 0.000 0.430 143 L N 2.603 123.516 121.223 -0.516 0.000 2.578 143 L HA 0.028 4.368 4.340 0.000 0.000 0.279 143 L C -0.808 175.861 176.870 -0.334 0.000 1.227 143 L CA 0.740 55.331 54.840 -0.414 0.000 0.900 143 L CB -0.105 41.656 42.059 -0.497 0.000 1.144 143 L HN -0.033 nan 8.230 nan 0.000 0.496 144 K N 3.988 124.278 120.400 -0.184 0.000 2.541 144 K HA 0.650 4.970 4.320 0.000 0.000 0.250 144 K C -1.300 175.228 176.600 -0.121 0.000 0.950 144 K CA -0.366 55.856 56.287 -0.108 0.000 0.805 144 K CB 2.176 34.769 32.500 0.154 0.000 1.166 144 K HN 0.464 nan 8.250 nan 0.000 0.430 145 V N 4.520 124.175 119.914 -0.431 0.000 2.656 145 V HA 0.608 4.728 4.120 0.000 0.000 0.307 145 V C -1.407 174.294 176.094 -0.655 0.000 1.051 145 V CA -0.767 61.336 62.300 -0.328 0.000 0.893 145 V CB 1.316 33.038 31.823 -0.168 0.000 0.999 145 V HN 0.630 nan 8.190 nan 0.000 0.426 146 Y N 1.584 121.909 120.300 0.043 0.000 2.562 146 Y HA 0.793 5.343 4.550 0.000 0.000 0.345 146 Y C 0.135 176.065 175.900 0.051 0.000 1.045 146 Y CA -1.169 56.963 58.100 0.054 0.000 1.028 146 Y CB 1.963 40.461 38.460 0.063 0.000 1.297 146 Y HN 0.667 nan 8.280 nan 0.000 0.463 147 A N 0.788 123.730 122.820 0.203 0.000 2.260 147 A HA 0.830 5.150 4.320 0.000 0.000 0.314 147 A C 0.332 177.996 177.584 0.133 0.000 1.257 147 A CA 0.468 52.588 52.037 0.140 0.000 0.871 147 A CB 0.112 19.171 19.000 0.099 0.000 1.166 147 A HN 1.105 nan 8.150 nan 0.000 0.522 148 G N 2.121 110.986 108.800 0.107 0.000 3.507 148 G HA2 0.490 4.450 3.960 0.000 0.000 0.162 148 G HA3 0.490 4.450 3.960 0.000 0.000 0.162 148 G C -1.906 173.028 174.900 0.055 0.000 1.230 148 G CA 0.424 45.571 45.100 0.077 0.000 1.412 148 G HN 0.514 nan 8.290 nan 0.000 0.723 149 P HA 0.171 nan 4.420 nan 0.000 0.215 149 P C -0.510 176.768 177.300 -0.036 0.000 1.173 149 P CA 1.534 64.659 63.100 0.041 0.000 0.663 149 P CB -0.120 31.618 31.700 0.064 0.000 0.720 150 D N -3.529 116.809 120.400 -0.104 0.000 3.017 150 D HA -0.147 4.493 4.640 0.000 0.000 0.220 150 D C 0.490 176.475 176.300 -0.525 0.000 1.141 150 D CA 0.582 54.441 54.000 -0.235 0.000 0.848 150 D CB -2.290 38.465 40.800 -0.074 0.000 1.102 150 D HN 0.618 nan 8.370 nan 0.000 0.427 151 H N -1.337 117.358 119.070 -0.625 0.000 2.948 151 H HA 0.218 4.774 4.556 0.000 0.000 0.351 151 H C -2.467 172.378 175.328 -0.805 0.000 1.079 151 H CA -1.139 54.347 56.048 -0.936 0.000 1.407 151 H CB 0.176 29.474 29.762 -0.773 0.000 1.373 151 H HN -0.143 nan 8.280 nan 0.000 0.605 152 P HA -0.073 nan 4.420 nan 0.000 0.243 152 P C -0.058 177.152 177.300 -0.149 0.000 1.134 152 P CA 0.535 63.475 63.100 -0.265 0.000 1.109 152 P CB -0.684 31.002 31.700 -0.023 0.000 1.140 153 H N 2.594 121.468 119.070 -0.325 0.000 2.972 153 H HA -0.015 4.541 4.556 0.000 0.000 0.343 153 H C 1.014 176.307 175.328 -0.058 0.000 1.054 153 H CA 0.484 56.447 56.048 -0.143 0.000 1.412 153 H CB 1.204 30.827 29.762 -0.231 0.000 1.385 153 H HN 0.518 nan 8.280 nan 0.000 0.600 154 Q N 1.065 120.897 119.800 0.054 0.000 2.142 154 Q HA 0.257 4.597 4.340 0.000 0.000 0.216 154 Q C -0.232 175.688 176.000 -0.133 0.000 0.708 154 Q CA 0.694 56.447 55.803 -0.084 0.000 0.879 154 Q CB 0.861 29.471 28.738 -0.215 0.000 1.261 154 Q HN 0.734 nan 8.270 nan 0.000 0.452 155 A N 0.360 123.096 122.820 -0.141 0.000 3.408 155 A HA 0.181 4.501 4.320 0.000 0.000 0.065 155 A C -1.103 176.387 177.584 -0.155 0.000 1.350 155 A CA -0.348 51.587 52.037 -0.170 0.000 1.613 155 A CB -0.357 18.478 19.000 -0.276 0.000 1.491 155 A HN 0.161 nan 8.150 nan 0.000 0.660 156 Q N 0.198 119.847 119.800 -0.251 0.000 2.726 156 Q HA 0.302 4.642 4.340 0.000 0.000 0.242 156 Q C 0.694 176.655 176.000 -0.064 0.000 1.130 156 Q CA 1.375 57.099 55.803 -0.132 0.000 1.031 156 Q CB 0.275 28.946 28.738 -0.111 0.000 1.326 156 Q HN 0.907 nan 8.270 nan 0.000 0.572 157 R N -1.027 119.500 120.500 0.045 0.000 2.511 157 R HA -0.001 4.339 4.340 0.000 0.000 0.039 157 R C -2.370 173.969 176.300 0.065 0.000 0.503 157 R CA -0.256 55.874 56.100 0.051 0.000 0.791 157 R CB -0.479 29.860 30.300 0.065 0.000 0.854 157 R HN 0.371 nan 8.270 nan 0.000 0.578 158 P HA -0.105 nan 4.420 nan 0.000 0.247 158 P C -0.191 177.134 177.300 0.042 0.000 1.141 158 P CA 0.839 63.969 63.100 0.051 0.000 0.858 158 P CB 0.192 31.923 31.700 0.052 0.000 0.804 159 E N 3.044 123.266 120.200 0.038 0.000 2.485 159 E HA -0.091 4.259 4.350 0.000 0.000 0.266 159 E C 0.494 177.105 176.600 0.018 0.000 1.090 159 E CA 0.369 56.788 56.400 0.031 0.000 0.987 159 E CB 0.483 30.203 29.700 0.033 0.000 0.974 159 E HN 0.133 nan 8.360 nan 0.000 0.455 160 K N 0.989 121.395 120.400 0.011 0.000 1.728 160 K HA 0.628 4.948 4.320 0.000 0.000 0.279 160 K C -0.780 175.819 176.600 -0.001 0.000 0.920 160 K CA -0.441 55.844 56.287 -0.003 0.000 0.809 160 K CB 0.209 32.698 32.500 -0.018 0.000 2.860 160 K HN 0.581 nan 8.250 nan 0.000 1.027 161 L N 0.000 121.218 121.223 -0.008 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 161 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502