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 1i05_1_A DATA FIRST_RESID 20 DATA SEQUENCE EASSTGRNFN VEKINGEWHT IILASDKREK IEDNGNFRLF LEQIHVLENS DATA SEQUENCE LVLKFHTVRD EEcSELSMVA DKTEKAGEYS VTYDGFNTFT IPKTDYDNFL DATA SEQUENCE MAHLINEKDG ETFQLMGLYG REPDLSSDIK ERFAQLCEEH GILRENIIDL DATA SEQUENCE SNANRc 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 20 E HA 0.000 nan 4.350 nan 0.000 0.291 20 E C 0.000 176.590 176.600 -0.016 0.000 1.382 20 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 20 E CB 0.000 29.737 29.700 0.062 0.000 0.812 21 A N 1.241 124.010 122.820 -0.086 0.000 2.593 21 A HA 0.849 5.168 4.320 -0.003 0.000 0.290 21 A C -1.305 176.280 177.584 0.001 0.000 1.126 21 A CA -0.605 51.461 52.037 0.049 0.000 0.695 21 A CB 2.241 21.391 19.000 0.249 0.000 1.290 21 A HN 0.317 nan 8.150 nan 0.000 0.414 22 S N -0.666 115.022 115.700 -0.020 0.000 2.513 22 S HA 0.486 4.954 4.470 -0.003 0.000 0.299 22 S C 1.239 175.537 174.600 -0.504 0.000 1.087 22 S CA 0.262 58.347 58.200 -0.190 0.000 1.012 22 S CB 1.401 64.546 63.200 -0.092 0.000 1.044 22 S HN 1.823 nan 8.310 nan 0.000 0.485 23 S N 2.523 117.682 115.700 -0.901 0.000 2.440 23 S HA -0.136 4.332 4.470 -0.003 0.000 0.238 23 S C 1.614 175.957 174.600 -0.428 0.000 1.010 23 S CA 1.756 59.183 58.200 -1.288 0.000 0.972 23 S CB -1.156 61.580 63.200 -0.772 0.000 0.774 23 S HN 0.949 nan 8.310 nan 0.000 0.501 24 T N -1.630 112.780 114.554 -0.239 0.000 3.081 24 T HA 0.373 4.721 4.350 -0.003 0.000 0.255 24 T C 1.058 175.735 174.700 -0.038 0.000 1.113 24 T CA 0.208 62.247 62.100 -0.101 0.000 1.082 24 T CB -0.444 68.379 68.868 -0.076 0.000 0.939 24 T HN 0.472 nan 8.240 nan 0.000 0.506 25 G N 1.536 110.323 108.800 -0.022 0.000 2.588 25 G HA2 0.418 4.376 3.960 -0.003 0.000 0.281 25 G HA3 0.418 4.376 3.960 -0.003 0.000 0.281 25 G C 0.934 175.892 174.900 0.097 0.000 1.236 25 G CA -0.756 44.370 45.100 0.043 0.000 0.969 25 G HN 0.347 nan 8.290 nan 0.000 0.504 26 R N -0.494 120.064 120.500 0.096 0.000 2.265 26 R HA -0.002 4.336 4.340 -0.003 0.000 0.194 26 R C 0.798 177.177 176.300 0.131 0.000 0.931 26 R CA 0.692 56.853 56.100 0.102 0.000 1.032 26 R CB -0.408 29.931 30.300 0.066 0.000 0.980 26 R HN 0.577 nan 8.270 nan 0.000 0.497 27 N N 0.684 119.476 118.700 0.152 0.000 2.314 27 N HA -0.053 4.685 4.740 -0.003 0.000 0.200 27 N C -0.361 175.296 175.510 0.247 0.000 1.135 27 N CA -0.422 52.723 53.050 0.159 0.000 0.835 27 N CB -0.272 38.296 38.487 0.136 0.000 0.989 27 N HN 0.036 nan 8.380 nan 0.000 0.478 28 F N 2.378 122.398 119.950 0.117 0.000 2.456 28 F HA 0.299 4.825 4.527 -0.002 0.000 0.358 28 F C 0.207 176.100 175.800 0.155 0.000 1.095 28 F CA -0.950 57.157 58.000 0.177 0.000 1.216 28 F CB 0.614 39.699 39.000 0.141 0.000 1.125 28 F HN -0.076 nan 8.300 nan 0.000 0.549 29 N N 6.002 124.423 118.700 -0.464 0.000 2.706 29 N HA 0.163 4.901 4.740 -0.003 0.000 0.240 29 N C 0.754 175.799 175.510 -0.775 0.000 1.039 29 N CA -0.293 52.463 53.050 -0.490 0.000 0.888 29 N CB 0.951 39.195 38.487 -0.406 0.000 1.128 29 N HN 0.480 nan 8.380 nan 0.000 0.512 30 V N 2.397 121.902 119.914 -0.681 0.000 2.278 30 V HA -0.290 3.828 4.120 -0.003 0.000 0.251 30 V C 1.834 177.811 176.094 -0.196 0.000 1.062 30 V CA 1.701 63.763 62.300 -0.397 0.000 1.038 30 V CB -0.781 31.050 31.823 0.014 0.000 0.646 30 V HN 0.581 nan 8.190 nan 0.000 0.447 31 E N 0.394 120.496 120.200 -0.162 0.000 2.208 31 E HA -0.283 4.065 4.350 -0.003 0.000 0.202 31 E C 2.148 178.673 176.600 -0.125 0.000 1.014 31 E CA 1.626 57.963 56.400 -0.105 0.000 0.819 31 E CB -0.318 29.318 29.700 -0.107 0.000 0.735 31 E HN 0.648 nan 8.360 nan 0.000 0.469 32 K N 0.557 120.807 120.400 -0.251 0.000 2.439 32 K HA -0.049 4.269 4.320 -0.003 0.000 0.197 32 K C 1.934 178.564 176.600 0.049 0.000 1.041 32 K CA 0.645 56.774 56.287 -0.263 0.000 0.970 32 K CB -0.038 31.966 32.500 -0.828 0.000 0.773 32 K HN 0.361 nan 8.250 nan 0.000 0.479 33 I N -2.345 118.330 120.570 0.175 0.000 3.875 33 I HA 0.092 4.260 4.170 -0.003 0.000 0.329 33 I C 0.116 176.478 176.117 0.408 0.000 1.295 33 I CA -0.582 60.980 61.300 0.436 0.000 1.129 33 I CB -0.252 37.966 38.000 0.363 0.000 1.008 33 I HN -0.128 nan 8.210 nan 0.000 0.413 34 N N 2.099 120.903 118.700 0.173 0.000 2.479 34 N HA 0.455 5.193 4.740 -0.003 0.000 0.257 34 N C 0.387 175.922 175.510 0.042 0.000 1.232 34 N CA 1.800 54.908 53.050 0.097 0.000 0.920 34 N CB 0.573 39.067 38.487 0.012 0.000 1.105 34 N HN 0.636 nan 8.380 nan 0.000 0.444 35 G N 1.126 109.923 108.800 -0.006 0.000 2.466 35 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.316 35 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.316 35 G C -1.002 173.814 174.900 -0.139 0.000 1.270 35 G CA -0.484 44.550 45.100 -0.111 0.000 0.982 35 G HN 0.801 nan 8.290 nan 0.000 0.506 36 E N -0.538 119.513 120.200 -0.249 0.000 2.392 36 E HA 0.455 4.803 4.350 -0.003 0.000 0.264 36 E C -0.713 175.608 176.600 -0.465 0.000 1.024 36 E CA -0.219 56.025 56.400 -0.261 0.000 0.903 36 E CB 0.467 30.051 29.700 -0.194 0.000 0.963 36 E HN 0.464 nan 8.360 nan 0.000 0.432 37 W N 1.006 122.208 121.300 -0.165 0.000 3.042 37 W HA 0.348 5.007 4.660 -0.002 0.000 0.342 37 W C -1.030 175.362 176.519 -0.212 0.000 1.240 37 W CA -0.574 56.742 57.345 -0.047 0.000 1.166 37 W CB 1.473 30.893 29.460 -0.067 0.000 1.469 37 W HN 0.569 nan 8.180 nan 0.000 0.579 38 H N -0.706 118.621 119.070 0.429 0.000 2.930 38 H HA 0.454 5.008 4.556 -0.003 0.000 0.371 38 H C -0.723 174.834 175.328 0.382 0.000 1.169 38 H CA -0.930 55.314 56.048 0.326 0.000 1.157 38 H CB 1.736 31.632 29.762 0.223 0.000 1.789 38 H HN 0.051 nan 8.280 nan 0.000 0.547 39 T N 3.398 118.215 114.554 0.439 0.000 2.761 39 T HA 0.127 4.476 4.350 -0.003 0.000 0.296 39 T C 1.035 175.780 174.700 0.076 0.000 0.934 39 T CA -0.234 61.976 62.100 0.183 0.000 1.091 39 T CB 0.275 69.180 68.868 0.061 0.000 0.896 39 T HN 0.368 nan 8.240 nan 0.000 0.515 40 I N 2.597 123.086 120.570 -0.135 0.000 2.900 40 I HA 0.353 4.521 4.170 -0.003 0.000 0.251 40 I C 0.764 176.781 176.117 -0.167 0.000 1.102 40 I CA 0.717 61.958 61.300 -0.098 0.000 1.457 40 I CB -0.224 37.705 38.000 -0.119 0.000 1.285 40 I HN 0.500 nan 8.210 nan 0.000 0.459 41 I N 1.533 121.892 120.570 -0.350 0.000 2.647 41 I HA 0.389 4.557 4.170 -0.003 0.000 0.295 41 I C -1.029 174.889 176.117 -0.331 0.000 1.078 41 I CA -0.468 60.662 61.300 -0.284 0.000 1.048 41 I CB 3.131 40.972 38.000 -0.266 0.000 1.239 41 I HN -0.122 nan 8.210 nan 0.000 0.421 42 L N 4.447 125.591 121.223 -0.133 0.000 2.381 42 L HA 0.906 5.244 4.340 -0.003 0.000 0.268 42 L C -0.522 176.383 176.870 0.058 0.000 0.997 42 L CA -0.596 54.203 54.840 -0.068 0.000 0.818 42 L CB 2.135 44.132 42.059 -0.103 0.000 1.310 42 L HN 0.745 nan 8.230 nan 0.000 0.416 43 A N 1.754 124.638 122.820 0.106 0.000 2.515 43 A HA 0.845 5.163 4.320 -0.003 0.000 0.298 43 A C -1.086 176.520 177.584 0.036 0.000 1.059 43 A CA -0.480 51.603 52.037 0.077 0.000 0.698 43 A CB 2.232 21.288 19.000 0.093 0.000 1.289 43 A HN 0.530 nan 8.150 nan 0.000 0.404 44 S N -0.148 115.554 115.700 0.003 0.000 2.537 44 S HA 0.474 4.942 4.470 -0.003 0.000 0.271 44 S C -0.608 173.981 174.600 -0.018 0.000 1.148 44 S CA 0.140 58.339 58.200 -0.003 0.000 0.868 44 S CB 1.318 64.487 63.200 -0.051 0.000 1.115 44 S HN 0.905 nan 8.310 nan 0.000 0.461 45 D N 1.602 122.008 120.400 0.010 0.000 2.363 45 D HA 0.142 4.780 4.640 -0.003 0.000 0.226 45 D C 0.246 176.522 176.300 -0.041 0.000 1.020 45 D CA 0.413 54.414 54.000 0.002 0.000 0.892 45 D CB -0.006 40.815 40.800 0.035 0.000 0.900 45 D HN 0.169 nan 8.370 nan 0.000 0.531 46 K N 0.585 120.916 120.400 -0.115 0.000 2.624 46 K HA 0.292 4.610 4.320 -0.003 0.000 0.200 46 K C 0.779 177.235 176.600 -0.241 0.000 1.036 46 K CA -0.517 55.636 56.287 -0.222 0.000 1.029 46 K CB 0.452 32.684 32.500 -0.447 0.000 1.317 46 K HN -0.164 nan 8.250 nan 0.000 0.555 47 R N 1.523 121.941 120.500 -0.137 0.000 2.133 47 R HA -0.190 4.148 4.340 -0.003 0.000 0.247 47 R C 1.340 177.574 176.300 -0.110 0.000 1.151 47 R CA 2.214 58.252 56.100 -0.103 0.000 0.971 47 R CB 0.213 30.476 30.300 -0.060 0.000 0.866 47 R HN 0.636 nan 8.270 nan 0.000 0.447 48 E N 0.492 120.618 120.200 -0.124 0.000 2.209 48 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 48 E C 1.140 177.674 176.600 -0.110 0.000 0.993 48 E CA 1.027 57.368 56.400 -0.099 0.000 0.819 48 E CB -0.150 29.495 29.700 -0.092 0.000 0.745 48 E HN 0.224 nan 8.360 nan 0.000 0.477 49 K N 1.110 121.382 120.400 -0.214 0.000 2.209 49 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 49 K C 2.213 178.804 176.600 -0.016 0.000 1.048 49 K CA 1.255 57.428 56.287 -0.191 0.000 0.940 49 K CB -0.186 31.929 32.500 -0.642 0.000 0.729 49 K HN 0.540 nan 8.250 nan 0.000 0.451 50 I N -2.524 118.017 120.570 -0.049 0.000 4.009 50 I HA 0.261 4.429 4.170 -0.003 0.000 0.331 50 I C 0.090 176.202 176.117 -0.008 0.000 1.462 50 I CA -0.506 60.789 61.300 -0.008 0.000 1.117 50 I CB 0.269 38.256 38.000 -0.022 0.000 1.091 50 I HN -0.186 nan 8.210 nan 0.000 0.410 51 E N 1.736 121.932 120.200 -0.007 0.000 2.351 51 E HA 0.055 4.403 4.350 -0.003 0.000 0.255 51 E C 0.268 176.887 176.600 0.031 0.000 1.188 51 E CA -0.267 56.137 56.400 0.008 0.000 0.940 51 E CB 0.877 30.575 29.700 -0.003 0.000 1.094 51 E HN 0.153 nan 8.360 nan 0.000 0.474 52 D N 0.135 120.561 120.400 0.043 0.000 2.345 52 D HA -0.295 4.343 4.640 -0.003 0.000 0.190 52 D C 1.188 177.526 176.300 0.062 0.000 1.024 52 D CA 2.205 56.243 54.000 0.062 0.000 0.893 52 D CB -0.343 40.488 40.800 0.050 0.000 0.907 52 D HN 0.594 nan 8.370 nan 0.000 0.452 53 N N -0.220 118.506 118.700 0.043 0.000 2.275 53 N HA 0.404 5.142 4.740 -0.003 0.000 0.236 53 N C 0.623 176.156 175.510 0.038 0.000 1.154 53 N CA 0.333 53.407 53.050 0.041 0.000 0.866 53 N CB 0.240 38.745 38.487 0.029 0.000 1.093 53 N HN 0.260 nan 8.380 nan 0.000 0.515 54 G N -0.328 108.498 108.800 0.043 0.000 2.444 54 G HA2 0.259 4.217 3.960 -0.003 0.000 0.268 54 G HA3 0.259 4.217 3.960 -0.003 0.000 0.268 54 G C 0.452 175.398 174.900 0.077 0.000 1.203 54 G CA -0.321 44.814 45.100 0.058 0.000 0.835 54 G HN 0.355 nan 8.290 nan 0.000 0.543 55 N N 0.522 119.288 118.700 0.110 0.000 2.453 55 N HA -0.052 4.686 4.740 -0.003 0.000 0.183 55 N C 0.925 176.382 175.510 -0.088 0.000 1.041 55 N CA 0.751 53.809 53.050 0.014 0.000 0.900 55 N CB -0.004 38.429 38.487 -0.090 0.000 0.961 55 N HN 0.495 nan 8.380 nan 0.000 0.443 56 F N 0.221 120.207 119.950 0.061 0.000 2.664 56 F HA 0.244 4.769 4.527 -0.003 0.000 0.303 56 F C 1.155 176.895 175.800 -0.100 0.000 1.092 56 F CA -0.417 57.599 58.000 0.028 0.000 1.305 56 F CB 0.163 39.224 39.000 0.102 0.000 1.054 56 F HN -0.226 nan 8.300 nan 0.000 0.565 57 R N 2.194 122.692 120.500 -0.004 0.000 3.268 57 R HA 0.325 4.663 4.340 -0.003 0.000 0.217 57 R C -1.183 174.944 176.300 -0.288 0.000 1.568 57 R CA 0.070 56.083 56.100 -0.145 0.000 1.322 57 R CB -0.570 29.699 30.300 -0.052 0.000 1.280 57 R HN 0.236 nan 8.270 nan 0.000 0.667 58 L N 4.132 125.126 121.223 -0.381 0.000 2.329 58 L HA 0.463 4.802 4.340 -0.003 0.000 0.279 58 L C -0.735 175.902 176.870 -0.387 0.000 1.014 58 L CA -0.928 53.679 54.840 -0.389 0.000 0.814 58 L CB 1.525 43.190 42.059 -0.656 0.000 1.257 58 L HN 0.347 nan 8.230 nan 0.000 0.424 59 F N 3.480 123.379 119.950 -0.085 0.000 2.313 59 F HA 0.306 4.832 4.527 -0.002 0.000 0.369 59 F C 0.193 175.979 175.800 -0.023 0.000 1.109 59 F CA -0.633 57.282 58.000 -0.143 0.000 1.132 59 F CB 1.095 39.734 39.000 -0.602 0.000 1.291 59 F HN 0.249 nan 8.300 nan 0.000 0.496 60 L N 3.563 124.935 121.223 0.249 0.000 2.456 60 L HA 0.132 4.470 4.340 -0.003 0.000 0.272 60 L C 0.700 177.525 176.870 -0.075 0.000 1.189 60 L CA 0.879 55.677 54.840 -0.070 0.000 0.846 60 L CB 0.529 42.450 42.059 -0.230 0.000 1.111 60 L HN 0.708 nan 8.230 nan 0.000 0.475 61 E N 2.016 122.104 120.200 -0.187 0.000 2.414 61 E HA 0.155 4.504 4.350 -0.003 0.000 0.208 61 E C -0.321 176.193 176.600 -0.144 0.000 0.820 61 E CA -0.017 56.301 56.400 -0.136 0.000 1.143 61 E CB 0.836 30.512 29.700 -0.041 0.000 1.150 61 E HN 0.680 nan 8.360 nan 0.000 0.540 62 Q N 0.590 120.289 119.800 -0.167 0.000 2.479 62 Q HA 0.403 4.741 4.340 -0.003 0.000 0.276 62 Q C -1.957 173.975 176.000 -0.113 0.000 0.989 62 Q CA -0.390 55.357 55.803 -0.093 0.000 0.864 62 Q CB 1.871 30.556 28.738 -0.089 0.000 1.444 62 Q HN 0.030 nan 8.270 nan 0.000 0.388 63 I N 2.448 123.023 120.570 0.007 0.000 2.466 63 I HA 0.345 4.513 4.170 -0.003 0.000 0.289 63 I C -0.922 175.235 176.117 0.067 0.000 1.026 63 I CA -0.654 60.641 61.300 -0.008 0.000 1.078 63 I CB 1.973 39.982 38.000 0.015 0.000 1.249 63 I HN 0.628 nan 8.210 nan 0.000 0.429 64 H N 5.818 124.860 119.070 -0.047 0.000 2.638 64 H HA 0.481 5.035 4.556 -0.003 0.000 0.317 64 H C -1.183 174.133 175.328 -0.019 0.000 1.006 64 H CA -0.807 55.225 56.048 -0.026 0.000 1.222 64 H CB 1.437 31.182 29.762 -0.028 0.000 1.419 64 H HN 0.305 nan 8.280 nan 0.000 0.489 65 V N 7.596 127.667 119.914 0.263 0.000 2.455 65 V HA 0.102 4.220 4.120 -0.003 0.000 0.273 65 V C 0.269 176.419 176.094 0.093 0.000 1.045 65 V CA -0.044 62.334 62.300 0.131 0.000 0.976 65 V CB 0.485 32.365 31.823 0.096 0.000 0.993 65 V HN 0.606 nan 8.190 nan 0.000 0.475 66 L N 3.172 124.413 121.223 0.030 0.000 2.304 66 L HA 0.566 4.905 4.340 -0.003 0.000 0.268 66 L C 1.764 178.661 176.870 0.046 0.000 1.010 66 L CA -0.389 54.449 54.840 -0.003 0.000 0.813 66 L CB 1.070 43.099 42.059 -0.052 0.000 1.315 66 L HN 0.671 nan 8.230 nan 0.000 0.445 67 E N 0.559 120.777 120.200 0.030 0.000 2.070 67 E HA -0.208 4.140 4.350 -0.003 0.000 0.197 67 E C 1.006 177.642 176.600 0.060 0.000 1.004 67 E CA 2.153 58.577 56.400 0.039 0.000 0.805 67 E CB -0.449 29.263 29.700 0.021 0.000 0.744 67 E HN 0.751 nan 8.360 nan 0.000 0.451 68 N N -0.768 117.969 118.700 0.063 0.000 2.241 68 N HA 0.212 4.950 4.740 -0.003 0.000 0.238 68 N C -0.834 174.756 175.510 0.133 0.000 1.244 68 N CA 0.274 53.368 53.050 0.073 0.000 0.880 68 N CB 1.540 40.045 38.487 0.031 0.000 1.179 68 N HN 0.245 nan 8.380 nan 0.000 0.513 69 S N 0.135 115.932 115.700 0.162 0.000 2.671 69 S HA 0.624 5.092 4.470 -0.003 0.000 0.277 69 S C -1.523 173.153 174.600 0.127 0.000 1.165 69 S CA -0.504 57.807 58.200 0.185 0.000 0.822 69 S CB 2.131 65.384 63.200 0.089 0.000 1.150 69 S HN -0.044 nan 8.310 nan 0.000 0.479 70 L N 1.614 122.864 121.223 0.045 0.000 2.438 70 L HA 0.566 4.904 4.340 -0.003 0.000 0.270 70 L C -1.042 175.814 176.870 -0.023 0.000 0.972 70 L CA -0.382 54.423 54.840 -0.058 0.000 0.831 70 L CB 1.777 43.684 42.059 -0.253 0.000 1.273 70 L HN 0.499 nan 8.230 nan 0.000 0.405 71 V N 5.399 125.297 119.914 -0.026 0.000 2.406 71 V HA 0.433 4.551 4.120 -0.003 0.000 0.272 71 V C -0.067 175.987 176.094 -0.066 0.000 1.043 71 V CA -0.390 61.897 62.300 -0.023 0.000 0.915 71 V CB 1.331 33.145 31.823 -0.016 0.000 0.988 71 V HN 0.479 nan 8.190 nan 0.000 0.466 72 L N 6.247 127.406 121.223 -0.107 0.000 2.313 72 L HA 0.604 4.942 4.340 -0.003 0.000 0.283 72 L C -0.128 176.525 176.870 -0.362 0.000 1.013 72 L CA -0.568 54.078 54.840 -0.324 0.000 0.816 72 L CB 1.519 43.373 42.059 -0.341 0.000 1.236 72 L HN 0.484 nan 8.230 nan 0.000 0.419 73 K N 3.650 123.753 120.400 -0.494 0.000 2.323 73 K HA 0.714 5.032 4.320 -0.003 0.000 0.259 73 K C -1.344 174.999 176.600 -0.429 0.000 0.947 73 K CA -0.416 55.702 56.287 -0.283 0.000 0.819 73 K CB 1.846 34.273 32.500 -0.122 0.000 1.109 73 K HN 0.213 nan 8.250 nan 0.000 0.429 74 F N 0.607 120.526 119.950 -0.052 0.000 2.764 74 F HA 0.451 4.976 4.527 -0.003 0.000 0.347 74 F C 0.339 176.168 175.800 0.049 0.000 1.151 74 F CA -0.924 57.041 58.000 -0.057 0.000 1.021 74 F CB 1.250 40.172 39.000 -0.131 0.000 1.438 74 F HN 0.488 nan 8.300 nan 0.000 0.516 75 H N -1.758 117.508 119.070 0.326 0.000 2.930 75 H HA 0.649 5.203 4.556 -0.003 0.000 0.371 75 H C -1.661 173.822 175.328 0.258 0.000 1.169 75 H CA -0.905 55.267 56.048 0.207 0.000 1.157 75 H CB 1.731 31.570 29.762 0.129 0.000 1.789 75 H HN 0.646 nan 8.280 nan 0.000 0.547 76 T N -0.041 114.730 114.554 0.362 0.000 2.952 76 T HA 0.619 4.967 4.350 -0.003 0.000 0.286 76 T C -0.305 174.598 174.700 0.338 0.000 1.024 76 T CA -0.797 61.489 62.100 0.310 0.000 1.029 76 T CB 1.804 70.766 68.868 0.155 0.000 1.094 76 T HN 0.413 nan 8.240 nan 0.000 0.515 77 V N 0.162 120.251 119.914 0.293 0.000 2.709 77 V HA 0.900 5.018 4.120 -0.003 0.000 0.308 77 V C 0.086 176.252 176.094 0.121 0.000 1.062 77 V CA -1.083 61.317 62.300 0.167 0.000 0.901 77 V CB 1.503 33.390 31.823 0.107 0.000 1.003 77 V HN 1.336 nan 8.190 nan 0.000 0.425 78 R N 1.593 122.134 120.500 0.068 0.000 2.507 78 R HA 0.582 4.921 4.340 -0.003 0.000 0.298 78 R C -0.187 176.131 176.300 0.030 0.000 1.087 78 R CA -0.490 55.642 56.100 0.052 0.000 0.917 78 R CB 0.201 30.528 30.300 0.045 0.000 1.173 78 R HN 0.867 nan 8.270 nan 0.000 0.472 79 D N 2.703 123.121 120.400 0.030 0.000 2.697 79 D HA -0.215 4.423 4.640 -0.003 0.000 0.235 79 D C 0.094 176.395 176.300 0.001 0.000 1.167 79 D CA 1.794 55.804 54.000 0.016 0.000 0.656 79 D CB -0.778 40.030 40.800 0.013 0.000 1.025 79 D HN 0.985 nan 8.370 nan 0.000 0.419 80 E N -2.263 117.933 120.200 -0.007 0.000 3.975 80 E HA -0.289 4.059 4.350 -0.003 0.000 0.342 80 E C 0.405 176.975 176.600 -0.049 0.000 0.677 80 E CA 1.409 57.787 56.400 -0.035 0.000 1.238 80 E CB -0.654 29.027 29.700 -0.032 0.000 1.665 80 E HN 0.665 nan 8.360 nan 0.000 0.429 81 E N 0.826 121.009 120.200 -0.028 0.000 2.229 81 E HA 0.274 4.622 4.350 -0.003 0.000 0.283 81 E C -0.741 175.838 176.600 -0.034 0.000 1.030 81 E CA -0.380 56.001 56.400 -0.032 0.000 0.836 81 E CB 0.747 30.440 29.700 -0.012 0.000 1.068 81 E HN 0.136 nan 8.360 nan 0.000 0.401 82 c N 3.078 121.631 118.600 -0.077 0.000 2.365 82 c HA 0.530 5.099 4.570 -0.003 0.000 0.351 82 c C -0.180 173.898 174.090 -0.019 0.000 1.240 82 c CA -0.457 55.817 56.329 -0.092 0.000 2.062 82 c CB 0.905 43.225 42.510 -0.317 0.000 2.387 82 c HN 0.607 nan 8.230 nan 0.000 0.537 83 S N 1.300 117.037 115.700 0.061 0.000 2.557 83 S HA 0.366 4.834 4.470 -0.003 0.000 0.291 83 S C -0.794 173.883 174.600 0.128 0.000 1.116 83 S CA -0.418 57.827 58.200 0.075 0.000 0.992 83 S CB 1.489 64.732 63.200 0.072 0.000 1.028 83 S HN 0.795 nan 8.310 nan 0.000 0.484 84 E N 2.267 122.527 120.200 0.101 0.000 2.392 84 E HA 0.422 4.770 4.350 -0.003 0.000 0.264 84 E C -1.168 175.501 176.600 0.116 0.000 1.024 84 E CA 0.051 56.523 56.400 0.121 0.000 0.903 84 E CB 0.413 30.161 29.700 0.080 0.000 0.963 84 E HN 0.540 nan 8.360 nan 0.000 0.432 85 L N 3.166 124.476 121.223 0.145 0.000 2.464 85 L HA 0.507 4.845 4.340 -0.003 0.000 0.266 85 L C -1.244 175.728 176.870 0.170 0.000 0.965 85 L CA -0.384 54.532 54.840 0.126 0.000 0.833 85 L CB 1.766 43.874 42.059 0.082 0.000 1.296 85 L HN 0.794 nan 8.230 nan 0.000 0.405 86 S N 4.702 120.476 115.700 0.122 0.000 2.570 86 S HA 0.924 5.392 4.470 -0.003 0.000 0.286 86 S C -0.741 173.920 174.600 0.103 0.000 1.099 86 S CA -0.758 57.511 58.200 0.114 0.000 0.913 86 S CB 2.385 65.624 63.200 0.065 0.000 1.085 86 S HN 0.712 nan 8.310 nan 0.000 0.480 87 M N 0.053 119.715 119.600 0.103 0.000 2.732 87 M HA 0.727 5.205 4.480 -0.003 0.000 0.272 87 M C -2.147 174.200 176.300 0.078 0.000 1.203 87 M CA -1.035 54.320 55.300 0.092 0.000 0.841 87 M CB 1.702 34.355 32.600 0.088 0.000 1.685 87 M HN 0.359 nan 8.290 nan 0.000 0.492 88 V N 1.520 121.483 119.914 0.082 0.000 2.487 88 V HA 0.874 4.992 4.120 -0.003 0.000 0.298 88 V C -0.240 175.923 176.094 0.115 0.000 1.028 88 V CA -0.581 61.765 62.300 0.076 0.000 0.860 88 V CB 1.491 33.348 31.823 0.057 0.000 0.991 88 V HN 0.976 nan 8.190 nan 0.000 0.427 89 A N 3.663 126.565 122.820 0.137 0.000 2.292 89 A HA 0.740 5.058 4.320 -0.003 0.000 0.319 89 A C -0.541 177.174 177.584 0.219 0.000 1.206 89 A CA -0.599 51.556 52.037 0.197 0.000 0.835 89 A CB 0.514 19.697 19.000 0.306 0.000 1.164 89 A HN 0.778 nan 8.150 nan 0.000 0.505 90 D N 1.617 122.132 120.400 0.193 0.000 2.228 90 D HA 0.281 4.919 4.640 -0.003 0.000 0.247 90 D C -0.349 175.997 176.300 0.077 0.000 0.995 90 D CA -0.326 53.772 54.000 0.163 0.000 0.903 90 D CB 1.399 42.258 40.800 0.098 0.000 1.205 90 D HN 0.457 nan 8.370 nan 0.000 0.459 91 K N 0.403 120.765 120.400 -0.064 0.000 2.355 91 K HA 0.173 4.491 4.320 -0.003 0.000 0.270 91 K C 0.856 177.333 176.600 -0.205 0.000 1.003 91 K CA -0.018 56.040 56.287 -0.381 0.000 0.957 91 K CB 0.663 32.964 32.500 -0.332 0.000 0.939 91 K HN 0.496 nan 8.250 nan 0.000 0.482 92 T N -1.605 112.805 114.554 -0.240 0.000 2.898 92 T HA 0.226 4.575 4.350 -0.003 0.000 0.283 92 T C 1.462 176.101 174.700 -0.101 0.000 1.059 92 T CA -0.088 61.947 62.100 -0.108 0.000 0.958 92 T CB 0.633 69.454 68.868 -0.077 0.000 1.594 92 T HN 0.578 nan 8.240 nan 0.000 0.598 93 E N -0.751 119.414 120.200 -0.059 0.000 2.371 93 E HA 0.294 4.643 4.350 -0.003 0.000 0.194 93 E C 1.090 177.654 176.600 -0.061 0.000 1.012 93 E CA 0.865 57.235 56.400 -0.050 0.000 0.860 93 E CB -0.965 28.718 29.700 -0.028 0.000 0.811 93 E HN 1.039 nan 8.360 nan 0.000 0.502 94 K N 0.454 120.809 120.400 -0.076 0.000 2.183 94 K HA 0.812 5.130 4.320 -0.003 0.000 0.274 94 K C 0.310 176.843 176.600 -0.111 0.000 1.009 94 K CA -0.173 56.068 56.287 -0.076 0.000 0.888 94 K CB 0.743 33.207 32.500 -0.060 0.000 1.078 94 K HN 0.858 nan 8.250 nan 0.000 0.459 95 A N 0.836 123.607 122.820 -0.082 0.000 2.546 95 A HA 0.485 4.804 4.320 -0.003 0.000 0.243 95 A C 1.700 179.226 177.584 -0.096 0.000 1.063 95 A CA 1.041 53.031 52.037 -0.078 0.000 0.757 95 A CB -0.878 18.104 19.000 -0.031 0.000 0.991 95 A HN 2.497 nan 8.150 nan 0.000 0.503 96 G N 1.086 109.817 108.800 -0.115 0.000 2.162 96 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.260 96 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.260 96 G C 0.086 174.903 174.900 -0.138 0.000 0.976 96 G CA 0.699 45.740 45.100 -0.097 0.000 0.655 96 G HN 1.218 nan 8.290 nan 0.000 0.533 97 E N -0.374 119.658 120.200 -0.280 0.000 2.199 97 E HA 0.705 5.053 4.350 -0.003 0.000 0.269 97 E C -0.813 175.446 176.600 -0.568 0.000 0.899 97 E CA -1.044 55.183 56.400 -0.288 0.000 0.772 97 E CB 1.071 30.664 29.700 -0.179 0.000 1.155 97 E HN 0.219 nan 8.360 nan 0.000 0.408 98 Y N 0.743 120.690 120.300 -0.589 0.000 2.598 98 Y HA 0.450 4.998 4.550 -0.003 0.000 0.340 98 Y C 0.020 175.585 175.900 -0.559 0.000 1.038 98 Y CA -0.663 57.061 58.100 -0.627 0.000 1.100 98 Y CB 2.312 40.214 38.460 -0.931 0.000 1.281 98 Y HN 0.566 nan 8.280 nan 0.000 0.488 99 S N 0.481 116.100 115.700 -0.135 0.000 2.569 99 S HA 0.873 5.341 4.470 -0.003 0.000 0.280 99 S C -1.659 172.938 174.600 -0.005 0.000 1.111 99 S CA -0.729 57.377 58.200 -0.157 0.000 0.887 99 S CB 1.829 64.977 63.200 -0.085 0.000 1.095 99 S HN 0.815 nan 8.310 nan 0.000 0.476 100 V N 1.231 121.110 119.914 -0.060 0.000 3.000 100 V HA 0.604 4.723 4.120 -0.003 0.000 0.300 100 V C -1.076 175.070 176.094 0.087 0.000 1.251 100 V CA -0.252 62.103 62.300 0.091 0.000 0.972 100 V CB 2.270 34.202 31.823 0.181 0.000 1.065 100 V HN 1.120 nan 8.190 nan 0.000 0.431 101 T N 6.659 121.323 114.554 0.184 0.000 2.728 101 T HA 0.567 4.915 4.350 -0.003 0.000 0.296 101 T C -1.359 173.485 174.700 0.240 0.000 0.940 101 T CA 0.252 62.486 62.100 0.225 0.000 1.013 101 T CB 0.137 69.140 68.868 0.224 0.000 0.912 101 T HN 0.746 nan 8.240 nan 0.000 0.484 102 Y N 3.420 123.759 120.300 0.066 0.000 2.264 102 Y HA 0.289 4.837 4.550 -0.003 0.000 0.321 102 Y C -0.375 175.557 175.900 0.053 0.000 1.199 102 Y CA -1.216 56.883 58.100 -0.001 0.000 1.175 102 Y CB 0.792 39.193 38.460 -0.098 0.000 1.213 102 Y HN 0.672 nan 8.280 nan 0.000 0.414 103 D N 4.003 124.170 120.400 -0.389 0.000 2.735 103 D HA 0.052 4.690 4.640 -0.003 0.000 0.235 103 D C 0.247 176.596 176.300 0.081 0.000 1.175 103 D CA 2.782 56.656 54.000 -0.210 0.000 0.683 103 D CB -0.938 39.645 40.800 -0.361 0.000 1.008 103 D HN 1.600 nan 8.370 nan 0.000 0.416 104 G N -0.590 108.267 108.800 0.094 0.000 2.422 104 G HA2 0.116 4.074 3.960 -0.003 0.000 0.607 104 G HA3 0.116 4.074 3.960 -0.003 0.000 0.607 104 G C -0.982 174.052 174.900 0.222 0.000 1.270 104 G CA -0.469 44.723 45.100 0.153 0.000 0.992 104 G HN 0.615 nan 8.290 nan 0.000 0.499 105 F N 2.368 122.352 119.950 0.055 0.000 2.420 105 F HA 0.696 5.221 4.527 -0.004 0.000 0.342 105 F C -0.007 175.827 175.800 0.057 0.000 1.113 105 F CA -1.200 56.836 58.000 0.060 0.000 1.059 105 F CB 1.172 40.192 39.000 0.034 0.000 1.128 105 F HN 0.485 nan 8.300 nan 0.000 0.475 106 N N 3.261 121.618 118.700 -0.571 0.000 2.284 106 N HA 0.405 5.143 4.740 -0.003 0.000 0.300 106 N C -1.246 173.947 175.510 -0.527 0.000 1.047 106 N CA -0.486 52.334 53.050 -0.384 0.000 0.821 106 N CB 2.195 40.662 38.487 -0.033 0.000 1.337 106 N HN 0.623 nan 8.380 nan 0.000 0.482 107 T N -1.247 113.141 114.554 -0.277 0.000 2.876 107 T HA 0.791 5.139 4.350 -0.003 0.000 0.289 107 T C -0.565 174.174 174.700 0.065 0.000 1.014 107 T CA -0.766 61.231 62.100 -0.171 0.000 0.986 107 T CB 0.872 69.667 68.868 -0.122 0.000 1.021 107 T HN 0.435 nan 8.240 nan 0.000 0.458 108 F N -0.661 119.287 119.950 -0.004 0.000 2.645 108 F HA 0.868 5.394 4.527 -0.003 0.000 0.310 108 F C -0.533 175.328 175.800 0.101 0.000 1.102 108 F CA -0.979 57.046 58.000 0.042 0.000 0.952 108 F CB 1.512 40.520 39.000 0.012 0.000 1.326 108 F HN 0.893 nan 8.300 nan 0.000 0.456 109 T N -0.866 113.890 114.554 0.336 0.000 2.864 109 T HA 0.741 5.089 4.350 -0.003 0.000 0.289 109 T C -1.053 173.781 174.700 0.223 0.000 1.082 109 T CA -0.837 61.375 62.100 0.188 0.000 1.009 109 T CB 1.990 70.907 68.868 0.080 0.000 1.234 109 T HN 0.756 nan 8.240 nan 0.000 0.526 110 I N 2.548 123.152 120.570 0.057 0.000 2.555 110 I HA 0.289 4.458 4.170 -0.003 0.000 0.275 110 I C -1.618 174.462 176.117 -0.062 0.000 1.082 110 I CA -2.627 58.674 61.300 0.003 0.000 1.167 110 I CB 2.109 40.061 38.000 -0.081 0.000 1.312 110 I HN 0.517 nan 8.210 nan 0.000 0.493 111 P HA -0.140 nan 4.420 nan 0.000 0.219 111 P C 0.287 177.597 177.300 0.017 0.000 1.146 111 P CA 1.293 64.398 63.100 0.007 0.000 0.808 111 P CB 0.379 32.105 31.700 0.043 0.000 0.779 112 K N -1.930 118.500 120.400 0.050 0.000 2.583 112 K HA 0.547 4.865 4.320 -0.003 0.000 0.260 112 K C -1.595 175.038 176.600 0.056 0.000 0.931 112 K CA -0.413 55.924 56.287 0.083 0.000 0.849 112 K CB 1.356 33.978 32.500 0.204 0.000 1.347 112 K HN -0.189 nan 8.250 nan 0.000 0.425 113 T N 1.040 115.504 114.554 -0.150 0.000 2.886 113 T HA 0.344 4.692 4.350 -0.003 0.000 0.330 113 T C -1.331 172.940 174.700 -0.714 0.000 1.488 113 T CA -0.367 61.438 62.100 -0.492 0.000 1.054 113 T CB 0.843 69.538 68.868 -0.288 0.000 1.348 113 T HN 0.668 nan 8.240 nan 0.000 0.489 114 D N 1.437 121.273 120.400 -0.940 0.000 2.469 114 D HA 0.127 4.766 4.640 -0.003 0.000 0.215 114 D C 0.665 176.814 176.300 -0.252 0.000 1.154 114 D CA -0.081 53.582 54.000 -0.561 0.000 0.832 114 D CB -0.194 40.376 40.800 -0.382 0.000 1.008 114 D HN 0.621 nan 8.370 nan 0.000 0.506 115 Y N 0.439 120.728 120.300 -0.018 0.000 2.760 115 Y HA -0.325 4.224 4.550 -0.003 0.000 0.484 115 Y C 1.247 177.188 175.900 0.068 0.000 1.172 115 Y CA 1.490 59.657 58.100 0.112 0.000 2.808 115 Y CB -1.697 36.786 38.460 0.039 0.000 0.948 115 Y HN 0.175 nan 8.280 nan 0.000 0.551 116 D N -0.263 120.229 120.400 0.153 0.000 2.354 116 D HA 0.092 4.730 4.640 -0.003 0.000 0.209 116 D C 1.321 177.620 176.300 -0.000 0.000 1.015 116 D CA 0.863 54.882 54.000 0.031 0.000 0.867 116 D CB 0.022 40.847 40.800 0.042 0.000 0.933 116 D HN 0.603 nan 8.370 nan 0.000 0.520 117 N N -0.585 118.157 118.700 0.070 0.000 2.631 117 N HA 0.068 4.806 4.740 -0.003 0.000 0.255 117 N C 0.188 175.919 175.510 0.368 0.000 1.037 117 N CA 0.157 53.308 53.050 0.169 0.000 0.919 117 N CB 1.391 40.032 38.487 0.257 0.000 1.708 117 N HN 0.136 nan 8.380 nan 0.000 0.530 118 F N 0.194 120.347 119.950 0.339 0.000 2.650 118 F HA 0.792 5.317 4.527 -0.004 0.000 0.320 118 F C -1.338 174.654 175.800 0.320 0.000 1.091 118 F CA -1.142 57.085 58.000 0.378 0.000 0.962 118 F CB 1.577 40.678 39.000 0.168 0.000 1.363 118 F HN -0.209 nan 8.300 nan 0.000 0.482 119 L N 2.560 123.946 121.223 0.272 0.000 2.526 119 L HA 0.593 4.932 4.340 -0.003 0.000 0.263 119 L C -1.856 175.106 176.870 0.154 0.000 0.943 119 L CA -0.681 54.125 54.840 -0.057 0.000 0.859 119 L CB 2.144 43.764 42.059 -0.732 0.000 1.313 119 L HN 0.853 nan 8.230 nan 0.000 0.406 120 M N 4.521 124.232 119.600 0.186 0.000 2.243 120 M HA 0.702 5.180 4.480 -0.003 0.000 0.324 120 M C -0.439 175.972 176.300 0.186 0.000 1.031 120 M CA -0.426 55.008 55.300 0.225 0.000 0.949 120 M CB 1.962 34.760 32.600 0.331 0.000 1.615 120 M HN 0.661 nan 8.290 nan 0.000 0.430 121 A N 1.996 124.952 122.820 0.228 0.000 2.356 121 A HA 0.730 5.048 4.320 -0.003 0.000 0.323 121 A C -1.498 176.211 177.584 0.209 0.000 1.119 121 A CA -0.543 51.608 52.037 0.190 0.000 0.790 121 A CB 1.157 20.233 19.000 0.126 0.000 1.273 121 A HN 0.895 nan 8.150 nan 0.000 0.452 122 H N 2.030 121.153 119.070 0.089 0.000 2.744 122 H HA 0.616 5.170 4.556 -0.003 0.000 0.339 122 H C -2.191 173.191 175.328 0.090 0.000 1.004 122 H CA -0.335 55.730 56.048 0.029 0.000 1.257 122 H CB 1.311 31.042 29.762 -0.052 0.000 1.552 122 H HN 0.705 nan 8.280 nan 0.000 0.522 123 L N 6.319 127.327 121.223 -0.357 0.000 2.370 123 L HA 0.598 4.936 4.340 -0.003 0.000 0.266 123 L C -1.418 175.236 176.870 -0.360 0.000 1.002 123 L CA -0.829 53.899 54.840 -0.187 0.000 0.818 123 L CB 1.889 43.910 42.059 -0.064 0.000 1.325 123 L HN 0.588 nan 8.230 nan 0.000 0.418 124 I N 4.362 124.795 120.570 -0.228 0.000 2.418 124 I HA 0.362 4.530 4.170 -0.003 0.000 0.287 124 I C -0.754 175.164 176.117 -0.333 0.000 1.008 124 I CA -0.509 60.630 61.300 -0.268 0.000 1.104 124 I CB 1.693 39.635 38.000 -0.096 0.000 1.264 124 I HN 0.597 nan 8.210 nan 0.000 0.438 125 N N 6.617 124.949 118.700 -0.613 0.000 2.400 125 N HA 0.334 5.072 4.740 -0.003 0.000 0.288 125 N C -1.139 174.158 175.510 -0.355 0.000 1.024 125 N CA -0.310 52.384 53.050 -0.593 0.000 0.894 125 N CB 1.765 39.530 38.487 -1.202 0.000 1.173 125 N HN 0.602 nan 8.380 nan 0.000 0.487 126 E N 2.287 122.429 120.200 -0.097 0.000 2.191 126 E HA 0.271 4.619 4.350 -0.003 0.000 0.263 126 E C -0.987 175.655 176.600 0.070 0.000 0.881 126 E CA -0.629 55.778 56.400 0.012 0.000 0.757 126 E CB 2.323 32.080 29.700 0.095 0.000 1.147 126 E HN 0.394 nan 8.360 nan 0.000 0.414 127 K N 3.388 123.827 120.400 0.065 0.000 2.601 127 K HA 0.105 4.423 4.320 -0.003 0.000 0.249 127 K C -1.254 175.385 176.600 0.064 0.000 0.966 127 K CA -0.495 55.842 56.287 0.082 0.000 0.827 127 K CB 0.885 33.449 32.500 0.108 0.000 1.178 127 K HN 0.434 nan 8.250 nan 0.000 0.437 128 D N 3.661 124.092 120.400 0.051 0.000 2.735 128 D HA -0.195 4.443 4.640 -0.003 0.000 0.235 128 D C 0.702 177.022 176.300 0.033 0.000 1.175 128 D CA 1.842 55.864 54.000 0.036 0.000 0.683 128 D CB -1.035 39.785 40.800 0.035 0.000 1.008 128 D HN 1.125 nan 8.370 nan 0.000 0.416 129 G N -0.320 108.499 108.800 0.031 0.000 2.189 129 G HA2 -0.376 3.583 3.960 -0.003 0.000 0.267 129 G HA3 -0.376 3.583 3.960 -0.003 0.000 0.267 129 G C 0.230 175.150 174.900 0.033 0.000 0.975 129 G CA 0.956 46.072 45.100 0.027 0.000 0.644 129 G HN 0.550 nan 8.290 nan 0.000 0.537 130 E N 0.322 120.548 120.200 0.044 0.000 2.191 130 E HA 0.749 5.097 4.350 -0.003 0.000 0.274 130 E C -0.011 176.623 176.600 0.056 0.000 0.948 130 E CA -0.086 56.347 56.400 0.055 0.000 0.802 130 E CB 1.264 31.006 29.700 0.071 0.000 1.137 130 E HN 0.127 nan 8.360 nan 0.000 0.397 131 T N 3.183 117.772 114.554 0.058 0.000 2.906 131 T HA 0.692 5.040 4.350 -0.003 0.000 0.295 131 T C -1.382 173.372 174.700 0.090 0.000 1.061 131 T CA -0.626 61.483 62.100 0.015 0.000 1.000 131 T CB 0.491 69.356 68.868 -0.005 0.000 1.103 131 T HN 0.409 nan 8.240 nan 0.000 0.486 132 F N 0.275 120.178 119.950 -0.078 0.000 2.665 132 F HA 0.662 5.187 4.527 -0.003 0.000 0.308 132 F C -1.210 174.502 175.800 -0.147 0.000 1.112 132 F CA -1.223 56.710 58.000 -0.112 0.000 0.972 132 F CB 1.391 40.297 39.000 -0.155 0.000 1.295 132 F HN 0.597 nan 8.300 nan 0.000 0.440 133 Q N 3.869 123.720 119.800 0.084 0.000 2.306 133 Q HA 0.800 5.138 4.340 -0.003 0.000 0.265 133 Q C -1.948 174.066 176.000 0.024 0.000 1.022 133 Q CA -1.099 54.645 55.803 -0.097 0.000 0.853 133 Q CB 3.151 31.836 28.738 -0.088 0.000 1.327 133 Q HN 1.035 nan 8.270 nan 0.000 0.449 134 L N 2.231 123.382 121.223 -0.121 0.000 2.401 134 L HA 0.659 4.998 4.340 -0.003 0.000 0.266 134 L C -1.598 175.224 176.870 -0.080 0.000 0.991 134 L CA -0.775 54.055 54.840 -0.017 0.000 0.818 134 L CB 2.321 44.424 42.059 0.074 0.000 1.321 134 L HN 0.831 nan 8.230 nan 0.000 0.413 135 M N 3.523 123.138 119.600 0.024 0.000 2.393 135 M HA 0.651 5.129 4.480 -0.003 0.000 0.299 135 M C -0.380 176.073 176.300 0.255 0.000 1.103 135 M CA -0.549 54.825 55.300 0.124 0.000 0.910 135 M CB 2.238 34.882 32.600 0.074 0.000 1.659 135 M HN 0.705 nan 8.290 nan 0.000 0.445 136 G N 1.805 110.712 108.800 0.179 0.000 2.612 136 G HA2 0.750 4.708 3.960 -0.003 0.000 0.298 136 G HA3 0.750 4.708 3.960 -0.003 0.000 0.298 136 G C -2.437 172.056 174.900 -0.680 0.000 1.336 136 G CA -0.549 44.386 45.100 -0.276 0.000 0.953 136 G HN 0.575 nan 8.290 nan 0.000 0.482 137 L N 0.951 121.430 121.223 -1.239 0.000 2.325 137 L HA 0.780 5.118 4.340 -0.003 0.000 0.281 137 L C -1.624 174.737 176.870 -0.849 0.000 1.004 137 L CA -1.117 53.115 54.840 -1.012 0.000 0.823 137 L CB 0.888 42.186 42.059 -1.267 0.000 1.236 137 L HN 0.497 nan 8.230 nan 0.000 0.415 138 Y N 3.024 123.265 120.300 -0.098 0.000 2.485 138 Y HA 0.842 5.390 4.550 -0.003 0.000 0.345 138 Y C 0.670 176.779 175.900 0.348 0.000 0.998 138 Y CA -0.551 57.592 58.100 0.072 0.000 1.059 138 Y CB 2.388 40.798 38.460 -0.084 0.000 1.234 138 Y HN 0.712 nan 8.280 nan 0.000 0.461 139 G N 1.125 110.295 108.800 0.617 0.000 2.574 139 G HA2 0.400 4.358 3.960 -0.003 0.000 0.299 139 G HA3 0.400 4.358 3.960 -0.003 0.000 0.299 139 G C -0.009 175.172 174.900 0.467 0.000 1.298 139 G CA -0.836 44.596 45.100 0.554 0.000 0.952 139 G HN 0.475 nan 8.290 nan 0.000 0.477 140 R N -0.210 120.350 120.500 0.100 0.000 2.148 140 R HA 0.077 4.415 4.340 -0.003 0.000 0.223 140 R C 0.552 176.865 176.300 0.022 0.000 1.088 140 R CA 0.752 56.746 56.100 -0.177 0.000 0.985 140 R CB 0.041 30.154 30.300 -0.311 0.000 0.880 140 R HN 0.550 nan 8.270 nan 0.000 0.451 141 E N -0.183 120.005 120.200 -0.021 0.000 2.232 141 E HA 0.209 4.557 4.350 -0.003 0.000 0.264 141 E C -1.973 174.409 176.600 -0.363 0.000 0.973 141 E CA -2.122 54.169 56.400 -0.183 0.000 0.849 141 E CB 1.125 30.772 29.700 -0.090 0.000 1.198 141 E HN -0.187 nan 8.360 nan 0.000 0.407 142 P HA -0.004 nan 4.420 nan 0.000 0.239 142 P C -0.504 176.730 177.300 -0.110 0.000 1.184 142 P CA 1.057 63.916 63.100 -0.402 0.000 0.760 142 P CB 0.349 31.874 31.700 -0.292 0.000 0.884 143 D N -2.000 118.355 120.400 -0.074 0.000 2.623 143 D HA 0.420 5.058 4.640 -0.003 0.000 0.241 143 D C -1.393 174.907 176.300 0.000 0.000 1.241 143 D CA -0.499 53.489 54.000 -0.020 0.000 0.788 143 D CB 0.994 41.782 40.800 -0.021 0.000 1.413 143 D HN -0.250 nan 8.370 nan 0.000 0.429 144 L N 0.575 121.802 121.223 0.007 0.000 2.283 144 L HA 0.579 4.917 4.340 -0.003 0.000 0.259 144 L C 0.453 177.323 176.870 0.001 0.000 1.027 144 L CA -1.101 53.749 54.840 0.018 0.000 0.828 144 L CB 1.882 43.955 42.059 0.023 0.000 1.380 144 L HN 0.535 nan 8.230 nan 0.000 0.425 145 S N -0.862 114.839 115.700 0.001 0.000 2.584 145 S HA 0.016 4.484 4.470 -0.003 0.000 0.270 145 S C 1.131 175.721 174.600 -0.017 0.000 1.346 145 S CA -0.025 58.172 58.200 -0.006 0.000 1.018 145 S CB 1.209 64.407 63.200 -0.003 0.000 0.899 145 S HN 0.751 nan 8.310 nan 0.000 0.542 146 S N 0.558 116.251 115.700 -0.011 0.000 2.423 146 S HA -0.143 4.325 4.470 -0.003 0.000 0.231 146 S C 1.035 175.625 174.600 -0.016 0.000 1.014 146 S CA 1.200 59.394 58.200 -0.009 0.000 0.965 146 S CB -0.747 62.451 63.200 -0.003 0.000 0.785 146 S HN 0.762 nan 8.310 nan 0.000 0.495 147 D N 1.825 122.212 120.400 -0.023 0.000 2.117 147 D HA 0.065 4.703 4.640 -0.003 0.000 0.198 147 D C 1.803 178.066 176.300 -0.063 0.000 0.982 147 D CA 1.045 55.025 54.000 -0.032 0.000 0.828 147 D CB -0.339 40.444 40.800 -0.028 0.000 0.967 147 D HN 0.471 nan 8.370 nan 0.000 0.464 148 I N 0.504 121.017 120.570 -0.096 0.000 2.252 148 I HA -0.212 3.957 4.170 -0.003 0.000 0.245 148 I C 2.142 178.196 176.117 -0.105 0.000 1.102 148 I CA 0.942 62.127 61.300 -0.190 0.000 1.385 148 I CB -0.091 37.751 38.000 -0.263 0.000 1.064 148 I HN -0.053 nan 8.210 nan 0.000 0.414 149 K N 0.440 120.813 120.400 -0.046 0.000 2.057 149 K HA -0.241 4.077 4.320 -0.003 0.000 0.207 149 K C 2.068 178.715 176.600 0.078 0.000 1.049 149 K CA 1.531 57.831 56.287 0.022 0.000 0.931 149 K CB -0.136 32.370 32.500 0.009 0.000 0.714 149 K HN 0.114 nan 8.250 nan 0.000 0.440 150 E N 1.439 121.654 120.200 0.025 0.000 2.106 150 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 150 E C 1.915 178.521 176.600 0.010 0.000 0.984 150 E CA 1.211 57.622 56.400 0.018 0.000 0.806 150 E CB -0.011 29.689 29.700 -0.000 0.000 0.750 150 E HN 0.136 nan 8.360 nan 0.000 0.458 151 R N -0.980 119.517 120.500 -0.005 0.000 2.096 151 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 151 R C 2.150 178.461 176.300 0.018 0.000 1.127 151 R CA 1.423 57.511 56.100 -0.018 0.000 0.968 151 R CB -0.487 29.770 30.300 -0.071 0.000 0.861 151 R HN 0.312 nan 8.270 nan 0.000 0.440 152 F N 0.930 120.825 119.950 -0.093 0.000 2.146 152 F HA 0.008 4.534 4.527 -0.002 0.000 0.298 152 F C 2.066 177.843 175.800 -0.038 0.000 1.096 152 F CA 1.260 59.219 58.000 -0.068 0.000 1.275 152 F CB -0.514 38.437 39.000 -0.083 0.000 1.008 152 F HN 0.082 nan 8.300 nan 0.000 0.480 153 A N 0.077 122.850 122.820 -0.077 0.000 1.940 153 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 153 A C 2.125 179.612 177.584 -0.162 0.000 1.176 153 A CA 1.633 53.579 52.037 -0.151 0.000 0.631 153 A CB -0.674 18.312 19.000 -0.024 0.000 0.814 153 A HN 0.507 nan 8.150 nan 0.000 0.446 154 Q N -1.089 118.648 119.800 -0.104 0.000 2.119 154 Q HA -0.098 4.241 4.340 -0.003 0.000 0.201 154 Q C 2.055 178.006 176.000 -0.082 0.000 0.972 154 Q CA 1.150 56.909 55.803 -0.074 0.000 0.847 154 Q CB -0.511 28.202 28.738 -0.041 0.000 0.903 154 Q HN 0.594 nan 8.270 nan 0.000 0.433 155 L N 0.169 121.318 121.223 -0.122 0.000 2.093 155 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 155 L C 2.234 179.062 176.870 -0.070 0.000 1.085 155 L CA 1.455 56.252 54.840 -0.072 0.000 0.755 155 L CB -0.693 41.312 42.059 -0.089 0.000 0.904 155 L HN 0.152 nan 8.230 nan 0.000 0.435 156 C N -0.380 118.745 119.300 -0.291 0.000 2.413 156 C HA -0.176 4.282 4.460 -0.003 0.000 0.276 156 C C 2.706 177.659 174.990 -0.060 0.000 1.248 156 C CA 1.113 59.985 59.018 -0.242 0.000 1.742 156 C CB -0.831 26.678 27.740 -0.385 0.000 2.017 156 C HN 0.650 nan 8.230 nan 0.000 0.481 157 E N 0.882 121.039 120.200 -0.071 0.000 2.058 157 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 157 E C 1.925 178.518 176.600 -0.012 0.000 0.997 157 E CA 1.384 57.763 56.400 -0.035 0.000 0.801 157 E CB -0.165 29.510 29.700 -0.041 0.000 0.746 157 E HN 0.643 nan 8.360 nan 0.000 0.450 158 E N -0.688 119.508 120.200 -0.008 0.000 2.267 158 E HA -0.175 4.174 4.350 -0.003 0.000 0.197 158 E C 1.598 178.128 176.600 -0.116 0.000 0.998 158 E CA 0.756 57.125 56.400 -0.052 0.000 0.830 158 E CB -0.053 29.613 29.700 -0.055 0.000 0.751 158 E HN 0.449 nan 8.360 nan 0.000 0.491 159 H N -1.220 117.822 119.070 -0.046 0.000 2.539 159 H HA 0.138 4.693 4.556 -0.002 0.000 0.269 159 H C 1.085 176.411 175.328 -0.004 0.000 0.980 159 H CA 0.609 56.650 56.048 -0.013 0.000 1.152 159 H CB 1.038 30.815 29.762 0.026 0.000 1.407 159 H HN 0.313 nan 8.280 nan 0.000 0.564 160 G N 1.594 110.427 108.800 0.054 0.000 2.132 160 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.234 160 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.234 160 G C 0.105 175.021 174.900 0.027 0.000 0.989 160 G CA -0.061 45.056 45.100 0.028 0.000 0.676 160 G HN 0.313 nan 8.290 nan 0.000 0.522 161 I N 1.223 121.806 120.570 0.022 0.000 2.330 161 I HA 0.424 4.593 4.170 -0.003 0.000 0.289 161 I C 0.884 176.987 176.117 -0.024 0.000 1.001 161 I CA -0.858 60.441 61.300 -0.003 0.000 1.193 161 I CB 1.145 39.135 38.000 -0.017 0.000 1.345 161 I HN -0.039 nan 8.210 nan 0.000 0.461 162 L N 6.103 127.316 121.223 -0.018 0.000 2.439 162 L HA 0.353 4.691 4.340 -0.003 0.000 0.261 162 L C 1.682 178.540 176.870 -0.020 0.000 1.153 162 L CA -0.446 54.383 54.840 -0.019 0.000 0.808 162 L CB 0.570 42.621 42.059 -0.013 0.000 1.126 162 L HN 0.588 nan 8.230 nan 0.000 0.460 163 R N 0.925 121.415 120.500 -0.017 0.000 2.139 163 R HA -0.201 4.137 4.340 -0.003 0.000 0.243 163 R C 2.079 178.378 176.300 -0.002 0.000 1.145 163 R CA 1.593 57.688 56.100 -0.009 0.000 0.976 163 R CB -0.359 29.938 30.300 -0.006 0.000 0.866 163 R HN 0.859 nan 8.270 nan 0.000 0.449 164 E N 1.046 121.243 120.200 -0.005 0.000 2.338 164 E HA -0.127 4.221 4.350 -0.003 0.000 0.197 164 E C 1.056 177.654 176.600 -0.004 0.000 1.007 164 E CA 1.245 57.643 56.400 -0.003 0.000 0.849 164 E CB -0.443 29.253 29.700 -0.006 0.000 0.774 164 E HN 0.337 nan 8.360 nan 0.000 0.506 165 N N -0.838 117.858 118.700 -0.006 0.000 2.238 165 N HA 0.266 5.004 4.740 -0.003 0.000 0.222 165 N C -0.770 174.742 175.510 0.003 0.000 1.133 165 N CA -0.097 52.948 53.050 -0.009 0.000 0.854 165 N CB 0.540 39.017 38.487 -0.016 0.000 1.041 165 N HN 0.414 nan 8.380 nan 0.000 0.510 166 I N 1.207 121.787 120.570 0.016 0.000 2.362 166 I HA 0.371 4.539 4.170 -0.003 0.000 0.289 166 I C -0.485 175.658 176.117 0.043 0.000 0.994 166 I CA -0.551 60.778 61.300 0.047 0.000 1.158 166 I CB 1.646 39.681 38.000 0.058 0.000 1.315 166 I HN -0.235 nan 8.210 nan 0.000 0.451 167 I N 5.211 125.806 120.570 0.041 0.000 2.382 167 I HA 0.219 4.387 4.170 -0.003 0.000 0.286 167 I C -0.350 175.778 176.117 0.018 0.000 1.002 167 I CA -0.558 60.757 61.300 0.025 0.000 1.135 167 I CB 1.617 39.624 38.000 0.013 0.000 1.288 167 I HN 0.494 nan 8.210 nan 0.000 0.448 168 D N 7.375 127.789 120.400 0.024 0.000 2.325 168 D HA 0.141 4.780 4.640 -0.003 0.000 0.251 168 D C 0.155 176.478 176.300 0.037 0.000 1.196 168 D CA -0.156 53.854 54.000 0.016 0.000 0.866 168 D CB 1.403 42.215 40.800 0.020 0.000 1.101 168 D HN 0.317 nan 8.370 nan 0.000 0.476 169 L N 3.587 124.838 121.223 0.047 0.000 2.769 169 L HA 0.008 4.347 4.340 -0.003 0.000 0.240 169 L C 2.234 179.194 176.870 0.151 0.000 1.163 169 L CA 0.177 55.097 54.840 0.134 0.000 0.962 169 L CB -0.924 41.260 42.059 0.207 0.000 1.258 169 L HN 0.397 nan 8.230 nan 0.000 0.513 170 S N -0.464 115.285 115.700 0.081 0.000 2.420 170 S HA -0.226 4.242 4.470 -0.003 0.000 0.237 170 S C 1.558 176.198 174.600 0.066 0.000 1.023 170 S CA 1.657 59.898 58.200 0.069 0.000 0.991 170 S CB -0.932 62.285 63.200 0.028 0.000 0.792 170 S HN 0.571 nan 8.310 nan 0.000 0.488 171 N N 0.314 119.051 118.700 0.062 0.000 2.336 171 N HA 0.655 5.393 4.740 -0.003 0.000 0.189 171 N C 1.086 176.623 175.510 0.046 0.000 1.113 171 N CA 0.471 53.547 53.050 0.043 0.000 0.858 171 N CB -0.164 38.342 38.487 0.032 0.000 0.970 171 N HN 0.833 nan 8.380 nan 0.000 0.471 172 A N 0.513 123.380 122.820 0.078 0.000 2.630 172 A HA 0.226 4.544 4.320 -0.003 0.000 0.287 172 A C 0.896 178.452 177.584 -0.048 0.000 1.040 172 A CA 0.190 52.252 52.037 0.040 0.000 0.971 172 A CB -0.278 18.778 19.000 0.094 0.000 1.241 172 A HN 0.474 nan 8.150 nan 0.000 0.558 173 N N -0.391 118.340 118.700 0.051 0.000 2.322 173 N HA 0.261 4.999 4.740 -0.003 0.000 0.194 173 N C 0.455 175.987 175.510 0.036 0.000 1.126 173 N CA 0.734 53.815 53.050 0.052 0.000 0.845 173 N CB -0.402 38.301 38.487 0.361 0.000 0.976 173 N HN 0.498 nan 8.380 nan 0.000 0.475 174 R N -0.456 120.025 120.500 -0.032 0.000 2.732 174 R HA 0.783 5.122 4.340 -0.003 0.000 0.278 174 R C -0.478 175.743 176.300 -0.131 0.000 0.976 174 R CA -0.596 55.493 56.100 -0.019 0.000 0.963 174 R CB 0.060 30.363 30.300 0.005 0.000 1.150 174 R HN 0.335 nan 8.270 nan 0.000 0.478 175 c N 0.000 118.502 118.600 -0.163 0.000 2.653 175 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 175 c CA 0.000 56.201 56.329 -0.214 0.000 1.963 175 c CB 0.000 42.307 42.510 -0.338 0.000 2.134 175 c HN 0.000 nan 8.230 nan 0.000 0.568