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 1bqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.719 174.700 0.032 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 1.589 121.810 120.200 0.036 0.000 2.263 2 E HA 0.638 4.991 4.350 0.005 0.000 0.268 2 E C -0.718 175.919 176.600 0.063 0.000 0.884 2 E CA -0.968 55.467 56.400 0.058 0.000 0.766 2 E CB 2.232 31.983 29.700 0.085 0.000 1.196 2 E HN 0.722 nan 8.360 nan 0.000 0.416 3 T N -0.568 114.026 114.554 0.067 0.000 2.900 3 T HA 0.644 4.996 4.350 0.005 0.000 0.295 3 T C -0.435 174.314 174.700 0.083 0.000 1.044 3 T CA -0.633 61.509 62.100 0.070 0.000 0.995 3 T CB 1.928 70.829 68.868 0.054 0.000 1.072 3 T HN 0.185 nan 8.240 nan 0.000 0.473 4 T N 2.263 116.870 114.554 0.089 0.000 2.928 4 T HA 0.720 5.073 4.350 0.005 0.000 0.296 4 T C -0.942 173.804 174.700 0.078 0.000 1.000 4 T CA -0.681 61.489 62.100 0.117 0.000 0.989 4 T CB 1.612 70.575 68.868 0.158 0.000 1.005 4 T HN 0.818 nan 8.240 nan 0.000 0.442 5 S N 2.327 118.078 115.700 0.085 0.000 2.564 5 S HA 0.922 5.395 4.470 0.005 0.000 0.274 5 S C -1.324 173.326 174.600 0.085 0.000 1.124 5 S CA -1.004 57.192 58.200 -0.007 0.000 0.869 5 S CB 1.452 64.644 63.200 -0.014 0.000 1.105 5 S HN 0.783 nan 8.310 nan 0.000 0.472 6 F N 0.093 119.963 119.950 -0.133 0.000 2.719 6 F HA 0.871 5.403 4.527 0.007 0.000 0.309 6 F C -2.249 173.485 175.800 -0.111 0.000 1.138 6 F CA -1.268 56.648 58.000 -0.139 0.000 0.943 6 F CB 1.027 39.857 39.000 -0.282 0.000 1.304 6 F HN 0.547 nan 8.300 nan 0.000 0.445 7 L N 3.194 124.502 121.223 0.143 0.000 2.505 7 L HA 0.736 5.079 4.340 0.005 0.000 0.266 7 L C -1.975 174.943 176.870 0.080 0.000 0.954 7 L CA -0.560 54.302 54.840 0.038 0.000 0.852 7 L CB 1.982 44.031 42.059 -0.017 0.000 1.282 7 L HN 0.726 nan 8.230 nan 0.000 0.403 8 I N 4.520 125.105 120.570 0.025 0.000 2.448 8 I HA 0.279 4.452 4.170 0.005 0.000 0.281 8 I C 0.859 176.842 176.117 -0.225 0.000 1.027 8 I CA -0.130 61.085 61.300 -0.142 0.000 1.111 8 I CB 2.061 39.884 38.000 -0.295 0.000 1.236 8 I HN 0.779 nan 8.210 nan 0.000 0.452 9 T N 1.024 115.485 114.554 -0.155 0.000 3.081 9 T HA 0.178 4.531 4.350 0.005 0.000 0.255 9 T C 0.546 175.171 174.700 -0.123 0.000 1.113 9 T CA 0.426 62.461 62.100 -0.107 0.000 1.082 9 T CB 0.130 68.969 68.868 -0.050 0.000 0.939 9 T HN 0.324 nan 8.240 nan 0.000 0.506 10 K N 0.261 120.538 120.400 -0.204 0.000 2.589 10 K HA 0.508 4.831 4.320 0.005 0.000 0.253 10 K C -1.604 174.891 176.600 -0.175 0.000 0.974 10 K CA -0.711 55.507 56.287 -0.115 0.000 0.835 10 K CB 0.895 33.386 32.500 -0.016 0.000 1.272 10 K HN 0.097 nan 8.250 nan 0.000 0.444 11 F N 1.376 121.376 119.950 0.083 0.000 2.444 11 F HA 0.374 4.902 4.527 0.002 0.000 0.331 11 F C 1.104 176.951 175.800 0.079 0.000 1.167 11 F CA 0.324 58.380 58.000 0.093 0.000 1.262 11 F CB 1.146 40.208 39.000 0.103 0.000 1.196 11 F HN 0.478 nan 8.300 nan 0.000 0.583 12 S N 0.551 116.414 115.700 0.272 0.000 2.599 12 S HA 0.463 4.935 4.470 0.005 0.000 0.294 12 S C -2.399 172.307 174.600 0.176 0.000 1.094 12 S CA -1.595 56.710 58.200 0.174 0.000 0.931 12 S CB 2.102 65.373 63.200 0.118 0.000 1.093 12 S HN 0.239 nan 8.310 nan 0.000 0.488 13 P HA -0.074 nan 4.420 nan 0.000 0.217 13 P C -0.137 177.222 177.300 0.097 0.000 1.148 13 P CA 1.462 64.621 63.100 0.098 0.000 0.828 13 P CB -0.016 31.727 31.700 0.072 0.000 0.783 14 D N -0.630 119.835 120.400 0.108 0.000 2.485 14 D HA 0.128 4.770 4.640 0.005 0.000 0.256 14 D C -0.560 175.829 176.300 0.148 0.000 1.141 14 D CA -0.398 53.668 54.000 0.111 0.000 0.942 14 D CB -0.339 40.506 40.800 0.075 0.000 1.003 14 D HN -0.237 nan 8.370 nan 0.000 0.507 15 Q N 1.943 121.881 119.800 0.231 0.000 2.569 15 Q HA 0.198 4.541 4.340 0.005 0.000 0.226 15 Q C 0.652 176.772 176.000 0.200 0.000 1.136 15 Q CA -0.045 55.911 55.803 0.254 0.000 0.947 15 Q CB 0.664 29.650 28.738 0.414 0.000 1.218 15 Q HN 0.394 nan 8.270 nan 0.000 0.547 16 Q N 1.274 121.137 119.800 0.105 0.000 2.435 16 Q HA -0.069 4.274 4.340 0.005 0.000 0.207 16 Q C 0.312 176.282 176.000 -0.049 0.000 0.956 16 Q CA 1.028 56.856 55.803 0.042 0.000 0.917 16 Q CB 0.221 28.975 28.738 0.026 0.000 0.997 16 Q HN 0.753 nan 8.270 nan 0.000 0.497 17 N N -0.478 118.182 118.700 -0.067 0.000 2.313 17 N HA 0.103 4.846 4.740 0.005 0.000 0.207 17 N C -0.600 174.732 175.510 -0.297 0.000 1.141 17 N CA -0.173 52.756 53.050 -0.202 0.000 0.830 17 N CB 0.345 38.748 38.487 -0.140 0.000 1.008 17 N HN -0.060 nan 8.380 nan 0.000 0.481 18 L N 1.048 122.121 121.223 -0.250 0.000 2.370 18 L HA 0.542 4.884 4.340 0.005 0.000 0.266 18 L C -0.702 175.843 176.870 -0.542 0.000 1.002 18 L CA -0.996 53.597 54.840 -0.411 0.000 0.818 18 L CB 2.300 44.068 42.059 -0.485 0.000 1.325 18 L HN 0.106 nan 8.230 nan 0.000 0.418 19 I N 2.588 122.832 120.570 -0.544 0.000 2.339 19 I HA 0.365 4.538 4.170 0.005 0.000 0.290 19 I C -0.910 174.908 176.117 -0.497 0.000 0.994 19 I CA -0.354 60.709 61.300 -0.395 0.000 1.191 19 I CB 1.039 38.901 38.000 -0.230 0.000 1.343 19 I HN 0.322 nan 8.210 nan 0.000 0.458 20 F N 4.553 124.492 119.950 -0.019 0.000 2.422 20 F HA 0.534 5.062 4.527 0.001 0.000 0.333 20 F C 0.331 176.128 175.800 -0.004 0.000 1.095 20 F CA -0.385 57.613 58.000 -0.004 0.000 1.038 20 F CB 1.327 40.338 39.000 0.019 0.000 1.156 20 F HN 0.370 nan 8.300 nan 0.000 0.483 21 Q N 0.870 120.780 119.800 0.183 0.000 2.456 21 Q HA 0.585 4.928 4.340 0.005 0.000 0.284 21 Q C 0.199 176.256 176.000 0.093 0.000 1.061 21 Q CA -0.676 55.184 55.803 0.095 0.000 0.799 21 Q CB 2.630 31.388 28.738 0.034 0.000 1.445 21 Q HN 0.902 nan 8.270 nan 0.000 0.411 22 G N 1.694 110.527 108.800 0.055 0.000 2.574 22 G HA2 -0.310 3.652 3.960 0.005 0.000 0.286 22 G HA3 -0.310 3.652 3.960 0.005 0.000 0.286 22 G C -0.224 174.719 174.900 0.073 0.000 1.212 22 G CA 0.462 45.591 45.100 0.048 0.000 0.979 22 G HN 0.728 nan 8.290 nan 0.000 0.557 23 D N 1.877 122.329 120.400 0.085 0.000 2.325 23 D HA 0.370 5.012 4.640 0.005 0.000 0.225 23 D C 1.376 177.799 176.300 0.204 0.000 1.096 23 D CA 0.902 54.974 54.000 0.119 0.000 0.844 23 D CB -0.363 40.504 40.800 0.113 0.000 0.925 23 D HN 0.759 nan 8.370 nan 0.000 0.513 24 G N 0.776 109.684 108.800 0.179 0.000 2.398 24 G HA2 0.358 4.321 3.960 0.005 0.000 0.246 24 G HA3 0.358 4.321 3.960 0.005 0.000 0.246 24 G C -0.507 174.446 174.900 0.087 0.000 1.289 24 G CA -0.030 45.184 45.100 0.190 0.000 0.869 24 G HN 0.182 nan 8.290 nan 0.000 0.543 25 Y N -0.924 119.217 120.300 -0.265 0.000 2.677 25 Y HA 0.732 5.284 4.550 0.003 0.000 0.334 25 Y C -0.171 175.484 175.900 -0.407 0.000 1.196 25 Y CA -1.160 56.537 58.100 -0.673 0.000 1.059 25 Y CB 0.672 38.889 38.460 -0.406 0.000 1.315 25 Y HN 0.744 nan 8.280 nan 0.000 0.455 26 T N -1.102 113.241 114.554 -0.353 0.000 2.950 26 T HA 0.833 5.185 4.350 0.005 0.000 0.288 26 T C -0.555 174.158 174.700 0.022 0.000 1.035 26 T CA -0.553 61.461 62.100 -0.143 0.000 1.028 26 T CB 2.139 71.059 68.868 0.087 0.000 1.109 26 T HN 0.922 nan 8.240 nan 0.000 0.514 27 T N -0.550 114.028 114.554 0.041 0.000 2.654 27 T HA 0.471 4.824 4.350 0.005 0.000 0.289 27 T C -1.207 173.560 174.700 0.112 0.000 1.062 27 T CA -0.877 61.282 62.100 0.099 0.000 1.041 27 T CB 1.639 70.564 68.868 0.095 0.000 1.417 27 T HN 0.790 nan 8.240 nan 0.000 0.510 28 K N 1.003 121.463 120.400 0.100 0.000 2.383 28 K HA 0.258 4.580 4.320 0.005 0.000 0.286 28 K C 0.236 176.903 176.600 0.112 0.000 1.051 28 K CA 0.460 56.807 56.287 0.101 0.000 0.974 28 K CB 0.248 32.793 32.500 0.075 0.000 0.968 28 K HN 0.679 nan 8.250 nan 0.000 0.475 29 E N 0.746 121.033 120.200 0.145 0.000 4.524 29 E HA -0.252 4.101 4.350 0.005 0.000 0.156 29 E C -1.032 175.719 176.600 0.252 0.000 1.022 29 E CA 2.273 58.770 56.400 0.162 0.000 2.575 29 E CB -0.794 28.971 29.700 0.108 0.000 1.632 29 E HN 0.785 nan 8.360 nan 0.000 0.569 30 K N 0.423 120.931 120.400 0.181 0.000 2.281 30 K HA 0.641 4.964 4.320 0.005 0.000 0.242 30 K C -0.869 175.678 176.600 -0.089 0.000 0.971 30 K CA -1.003 55.357 56.287 0.122 0.000 0.834 30 K CB 2.043 34.569 32.500 0.044 0.000 1.181 30 K HN 0.056 nan 8.250 nan 0.000 0.435 31 L N 1.262 122.275 121.223 -0.349 0.000 2.287 31 L HA 0.409 4.752 4.340 0.005 0.000 0.287 31 L C -1.252 175.414 176.870 -0.340 0.000 1.022 31 L CA 0.328 54.845 54.840 -0.539 0.000 0.814 31 L CB 1.582 43.016 42.059 -1.041 0.000 1.217 31 L HN 0.764 nan 8.230 nan 0.000 0.420 32 T N 6.684 120.968 114.554 -0.450 0.000 2.743 32 T HA 0.390 4.743 4.350 0.005 0.000 0.292 32 T C 1.377 175.925 174.700 -0.254 0.000 0.972 32 T CA -0.315 61.540 62.100 -0.408 0.000 0.967 32 T CB 1.032 69.470 68.868 -0.716 0.000 0.926 32 T HN 0.619 nan 8.240 nan 0.000 0.459 33 L N 2.327 123.515 121.223 -0.059 0.000 2.145 33 L HA 0.179 4.522 4.340 0.005 0.000 0.201 33 L C 1.509 178.417 176.870 0.063 0.000 1.075 33 L CA 0.526 55.389 54.840 0.038 0.000 0.773 33 L CB -0.008 42.117 42.059 0.110 0.000 0.936 33 L HN 0.690 nan 8.230 nan 0.000 0.451 34 T N -2.944 111.652 114.554 0.071 0.000 2.900 34 T HA 0.422 4.774 4.350 0.005 0.000 0.303 34 T C -0.639 174.116 174.700 0.091 0.000 1.142 34 T CA -0.963 61.192 62.100 0.091 0.000 1.007 34 T CB 2.711 71.635 68.868 0.093 0.000 1.156 34 T HN -0.108 nan 8.240 nan 0.000 0.490 35 K N 0.464 120.928 120.400 0.107 0.000 2.209 35 K HA 0.711 5.033 4.320 0.005 0.000 0.238 35 K C 0.313 176.961 176.600 0.080 0.000 1.028 35 K CA -0.845 55.502 56.287 0.101 0.000 0.935 35 K CB 0.717 33.282 32.500 0.108 0.000 1.162 35 K HN 0.771 nan 8.250 nan 0.000 0.485 36 A N 1.491 124.353 122.820 0.070 0.000 3.091 36 A HA 0.304 4.627 4.320 0.005 0.000 0.264 36 A C -0.394 177.222 177.584 0.052 0.000 1.673 36 A CA -0.380 51.694 52.037 0.062 0.000 1.362 36 A CB -1.087 17.948 19.000 0.058 0.000 1.137 36 A HN 0.384 nan 8.150 nan 0.000 0.617 37 V N -1.999 117.945 119.914 0.050 0.000 3.007 37 V HA 0.564 4.686 4.120 0.005 0.000 0.311 37 V C -0.332 175.782 176.094 0.033 0.000 1.120 37 V CA -1.437 60.887 62.300 0.039 0.000 0.980 37 V CB 1.457 33.302 31.823 0.037 0.000 1.033 37 V HN 0.473 nan 8.190 nan 0.000 0.429 38 K N 1.169 121.583 120.400 0.023 0.000 2.276 38 K HA 0.259 4.582 4.320 0.005 0.000 0.259 38 K C 0.312 176.921 176.600 0.015 0.000 1.001 38 K CA 0.505 56.801 56.287 0.014 0.000 0.927 38 K CB -0.097 32.408 32.500 0.009 0.000 0.969 38 K HN 0.943 nan 8.250 nan 0.000 0.490 39 N N 0.478 119.183 118.700 0.008 0.000 2.689 39 N HA -0.215 4.528 4.740 0.005 0.000 0.263 39 N C -0.783 174.739 175.510 0.020 0.000 0.987 39 N CA 1.101 54.158 53.050 0.013 0.000 0.782 39 N CB -1.090 37.403 38.487 0.011 0.000 0.903 39 N HN 0.684 nan 8.380 nan 0.000 0.547 40 T N -4.277 110.294 114.554 0.028 0.000 2.910 40 T HA 0.814 5.166 4.350 0.005 0.000 0.287 40 T C -0.335 174.386 174.700 0.035 0.000 1.050 40 T CA -0.864 61.255 62.100 0.032 0.000 1.011 40 T CB 2.495 71.389 68.868 0.043 0.000 1.195 40 T HN 0.131 nan 8.240 nan 0.000 0.540 41 V N -0.688 119.247 119.914 0.034 0.000 2.932 41 V HA 0.848 4.971 4.120 0.005 0.000 0.307 41 V C -0.774 175.343 176.094 0.039 0.000 1.147 41 V CA 0.077 62.393 62.300 0.026 0.000 0.951 41 V CB 1.762 33.584 31.823 -0.001 0.000 1.031 41 V HN 1.554 nan 8.190 nan 0.000 0.426 42 G N 5.543 114.369 108.800 0.044 0.000 2.731 42 G HA2 0.786 4.748 3.960 0.005 0.000 0.298 42 G HA3 0.786 4.748 3.960 0.005 0.000 0.298 42 G C -1.485 173.449 174.900 0.057 0.000 1.424 42 G CA -0.833 44.308 45.100 0.069 0.000 1.029 42 G HN 0.822 nan 8.290 nan 0.000 0.518 43 R N 0.162 120.708 120.500 0.077 0.000 2.808 43 R HA 0.856 5.199 4.340 0.005 0.000 0.272 43 R C -1.143 175.201 176.300 0.073 0.000 0.995 43 R CA -1.078 55.065 56.100 0.071 0.000 0.917 43 R CB 2.613 32.951 30.300 0.063 0.000 1.217 43 R HN 0.832 nan 8.270 nan 0.000 0.471 44 A N 2.198 125.015 122.820 -0.004 0.000 2.459 44 A HA 0.664 4.986 4.320 0.005 0.000 0.296 44 A C -1.199 176.265 177.584 -0.199 0.000 1.039 44 A CA -0.708 51.236 52.037 -0.154 0.000 0.698 44 A CB 1.252 20.166 19.000 -0.142 0.000 1.261 44 A HN 0.536 nan 8.150 nan 0.000 0.405 45 L N 1.233 122.303 121.223 -0.255 0.000 2.341 45 L HA 0.509 4.852 4.340 0.005 0.000 0.267 45 L C -0.447 176.304 176.870 -0.199 0.000 1.009 45 L CA -0.911 53.789 54.840 -0.234 0.000 0.819 45 L CB 1.845 43.788 42.059 -0.193 0.000 1.323 45 L HN 0.825 nan 8.230 nan 0.000 0.425 46 Y N 0.380 120.513 120.300 -0.277 0.000 2.359 46 Y HA -0.013 4.541 4.550 0.005 0.000 0.330 46 Y C 1.590 177.330 175.900 -0.267 0.000 1.143 46 Y CA 0.259 58.161 58.100 -0.330 0.000 1.318 46 Y CB 1.608 39.861 38.460 -0.345 0.000 1.234 46 Y HN 0.820 nan 8.280 nan 0.000 0.522 47 S N 1.960 117.146 115.700 -0.856 0.000 2.370 47 S HA -0.165 4.307 4.470 0.005 0.000 0.226 47 S C 1.012 175.305 174.600 -0.512 0.000 1.033 47 S CA 0.912 58.745 58.200 -0.610 0.000 1.011 47 S CB -0.532 62.344 63.200 -0.540 0.000 0.852 47 S HN 0.561 nan 8.310 nan 0.000 0.457 48 S N 3.082 118.362 115.700 -0.700 0.000 2.523 48 S HA 0.502 4.975 4.470 0.005 0.000 0.275 48 S C -2.645 171.904 174.600 -0.086 0.000 1.281 48 S CA -1.653 56.373 58.200 -0.290 0.000 1.050 48 S CB 0.268 63.367 63.200 -0.169 0.000 0.937 48 S HN 0.148 nan 8.310 nan 0.000 0.492 49 P HA 0.324 nan 4.420 nan 0.000 0.270 49 P C -0.967 176.343 177.300 0.017 0.000 1.223 49 P CA -0.114 62.959 63.100 -0.044 0.000 0.785 49 P CB 0.381 32.034 31.700 -0.078 0.000 0.923 50 I N 0.565 121.149 120.570 0.023 0.000 2.498 50 I HA 0.219 4.391 4.170 0.005 0.000 0.290 50 I C 0.237 176.402 176.117 0.080 0.000 1.032 50 I CA -0.593 60.748 61.300 0.068 0.000 1.073 50 I CB 1.538 39.576 38.000 0.064 0.000 1.251 50 I HN 0.377 nan 8.210 nan 0.000 0.426 51 H N 5.626 124.693 119.070 -0.006 0.000 3.004 51 H HA 0.186 4.745 4.556 0.005 0.000 0.267 51 H C 0.618 175.954 175.328 0.013 0.000 1.165 51 H CA -0.215 55.817 56.048 -0.026 0.000 1.450 51 H CB 1.085 30.834 29.762 -0.022 0.000 1.488 51 H HN 0.597 nan 8.280 nan 0.000 0.478 52 I N 6.342 127.025 120.570 0.188 0.000 2.867 52 I HA 0.036 4.209 4.170 0.005 0.000 0.265 52 I C -0.211 176.068 176.117 0.269 0.000 1.162 52 I CA 0.286 61.692 61.300 0.177 0.000 1.471 52 I CB 0.290 38.382 38.000 0.154 0.000 1.123 52 I HN 0.559 nan 8.210 nan 0.000 0.440 53 W N -0.682 120.641 121.300 0.038 0.000 3.074 53 W HA 0.507 5.170 4.660 0.005 0.000 0.332 53 W C -1.945 174.561 176.519 -0.022 0.000 1.253 53 W CA -1.107 56.234 57.345 -0.008 0.000 1.180 53 W CB 0.485 29.967 29.460 0.038 0.000 1.445 53 W HN -0.138 nan 8.180 nan 0.000 0.573 54 D N 1.445 121.899 120.400 0.090 0.000 2.696 54 D HA 0.215 4.858 4.640 0.005 0.000 0.251 54 D C 1.456 177.814 176.300 0.096 0.000 1.188 54 D CA -0.446 53.502 54.000 -0.085 0.000 0.876 54 D CB 1.764 42.502 40.800 -0.103 0.000 1.334 54 D HN 0.388 nan 8.370 nan 0.000 0.540 55 R N 3.690 124.123 120.500 -0.111 0.000 2.096 55 R HA -0.158 4.185 4.340 0.005 0.000 0.235 55 R C 1.213 177.600 176.300 0.144 0.000 1.127 55 R CA 1.340 57.529 56.100 0.149 0.000 0.968 55 R CB -0.336 29.973 30.300 0.015 0.000 0.861 55 R HN 0.613 nan 8.270 nan 0.000 0.440 56 E N 0.610 120.852 120.200 0.070 0.000 2.038 56 E HA -0.170 4.183 4.350 0.005 0.000 0.195 56 E C 1.615 178.261 176.600 0.076 0.000 1.000 56 E CA 2.454 58.891 56.400 0.062 0.000 0.803 56 E CB 0.060 29.784 29.700 0.039 0.000 0.750 56 E HN 0.664 nan 8.360 nan 0.000 0.448 57 T N -4.110 110.494 114.554 0.083 0.000 3.037 57 T HA 0.240 4.593 4.350 0.005 0.000 0.251 57 T C 1.493 176.260 174.700 0.112 0.000 1.079 57 T CA 0.608 62.756 62.100 0.080 0.000 1.067 57 T CB 0.652 69.555 68.868 0.058 0.000 0.948 57 T HN 0.346 nan 8.240 nan 0.000 0.496 58 G N 1.857 110.766 108.800 0.183 0.000 2.162 58 G HA2 -0.258 3.705 3.960 0.005 0.000 0.260 58 G HA3 -0.258 3.705 3.960 0.005 0.000 0.260 58 G C -0.037 174.978 174.900 0.193 0.000 0.976 58 G CA -0.017 45.214 45.100 0.219 0.000 0.655 58 G HN 0.615 nan 8.290 nan 0.000 0.533 59 N N -0.293 118.510 118.700 0.171 0.000 2.482 59 N HA 0.511 5.253 4.740 0.005 0.000 0.260 59 N C 0.179 175.816 175.510 0.211 0.000 1.236 59 N CA 0.137 53.271 53.050 0.140 0.000 0.938 59 N CB 1.666 40.204 38.487 0.085 0.000 1.128 59 N HN 0.188 nan 8.380 nan 0.000 0.448 60 V N 0.395 120.425 119.914 0.194 0.000 2.769 60 V HA 0.633 4.756 4.120 0.005 0.000 0.312 60 V C 0.126 176.366 176.094 0.243 0.000 1.061 60 V CA -1.179 61.276 62.300 0.259 0.000 0.931 60 V CB 1.710 33.688 31.823 0.257 0.000 1.010 60 V HN 0.772 nan 8.190 nan 0.000 0.433 61 A N 3.181 126.162 122.820 0.268 0.000 2.371 61 A HA 0.504 4.827 4.320 0.005 0.000 0.257 61 A C 0.106 177.921 177.584 0.385 0.000 1.089 61 A CA -0.424 51.774 52.037 0.268 0.000 0.794 61 A CB 0.060 19.205 19.000 0.242 0.000 1.029 61 A HN 0.817 nan 8.150 nan 0.000 0.488 62 N N 0.774 119.639 118.700 0.274 0.000 2.479 62 N HA 0.625 5.368 4.740 0.005 0.000 0.285 62 N C -0.937 174.740 175.510 0.279 0.000 1.075 62 N CA 0.319 53.496 53.050 0.212 0.000 0.967 62 N CB 1.179 39.716 38.487 0.083 0.000 1.137 62 N HN 0.618 nan 8.380 nan 0.000 0.472 63 F N -0.904 119.152 119.950 0.177 0.000 2.662 63 F HA 0.747 5.277 4.527 0.005 0.000 0.312 63 F C -1.174 174.667 175.800 0.067 0.000 1.113 63 F CA -1.109 56.951 58.000 0.101 0.000 0.951 63 F CB 1.280 40.343 39.000 0.105 0.000 1.344 63 F HN 0.128 nan 8.300 nan 0.000 0.462 64 V N 0.936 121.012 119.914 0.270 0.000 2.851 64 V HA 0.743 4.866 4.120 0.005 0.000 0.307 64 V C -1.586 174.550 176.094 0.070 0.000 1.129 64 V CA 0.115 62.475 62.300 0.100 0.000 0.932 64 V CB 2.048 33.863 31.823 -0.013 0.000 1.024 64 V HN 1.254 nan 8.190 nan 0.000 0.426 65 T N 4.299 118.851 114.554 -0.003 0.000 2.900 65 T HA 0.788 5.141 4.350 0.005 0.000 0.295 65 T C -0.932 173.703 174.700 -0.107 0.000 1.044 65 T CA -0.197 61.841 62.100 -0.104 0.000 0.995 65 T CB 1.621 70.327 68.868 -0.270 0.000 1.072 65 T HN 0.926 nan 8.240 nan 0.000 0.473 66 S N 3.016 118.679 115.700 -0.062 0.000 2.541 66 S HA 0.897 5.370 4.470 0.005 0.000 0.280 66 S C -1.388 173.258 174.600 0.077 0.000 1.112 66 S CA -0.736 57.395 58.200 -0.116 0.000 0.925 66 S CB 0.981 64.116 63.200 -0.108 0.000 1.067 66 S HN 0.741 nan 8.310 nan 0.000 0.479 67 F N -1.476 118.480 119.950 0.009 0.000 2.713 67 F HA 0.806 5.336 4.527 0.005 0.000 0.311 67 F C -0.933 174.917 175.800 0.083 0.000 1.141 67 F CA -0.838 57.217 58.000 0.093 0.000 0.939 67 F CB 1.134 40.248 39.000 0.189 0.000 1.325 67 F HN 0.332 nan 8.300 nan 0.000 0.453 68 T N 2.625 117.368 114.554 0.316 0.000 2.841 68 T HA 0.665 5.018 4.350 0.005 0.000 0.285 68 T C -1.186 173.661 174.700 0.246 0.000 0.991 68 T CA -0.492 61.683 62.100 0.124 0.000 0.966 68 T CB 1.032 69.931 68.868 0.051 0.000 0.962 68 T HN 0.670 nan 8.240 nan 0.000 0.438 69 F N 1.070 120.982 119.950 -0.064 0.000 2.611 69 F HA 0.964 5.494 4.527 0.004 0.000 0.324 69 F C -1.386 174.328 175.800 -0.143 0.000 1.061 69 F CA -1.308 56.584 58.000 -0.180 0.000 0.954 69 F CB 1.206 39.847 39.000 -0.598 0.000 1.301 69 F HN 0.261 nan 8.300 nan 0.000 0.482 70 V N 2.772 122.699 119.914 0.021 0.000 2.686 70 V HA 0.439 4.562 4.120 0.005 0.000 0.306 70 V C -0.564 175.601 176.094 0.118 0.000 1.065 70 V CA -0.735 61.560 62.300 -0.008 0.000 0.894 70 V CB 1.941 33.772 31.823 0.013 0.000 1.004 70 V HN 0.745 nan 8.190 nan 0.000 0.424 71 I N 4.113 124.768 120.570 0.142 0.000 2.378 71 I HA 0.466 4.638 4.170 0.005 0.000 0.291 71 I C -0.360 175.820 176.117 0.105 0.000 0.992 71 I CA -0.398 61.011 61.300 0.181 0.000 1.154 71 I CB 1.633 39.804 38.000 0.285 0.000 1.315 71 I HN 0.526 nan 8.210 nan 0.000 0.448 72 N N 5.599 124.352 118.700 0.089 0.000 2.573 72 N HA 0.464 5.207 4.740 0.005 0.000 0.262 72 N C -0.972 174.574 175.510 0.059 0.000 1.029 72 N CA -0.257 52.828 53.050 0.057 0.000 0.882 72 N CB 2.120 40.636 38.487 0.048 0.000 1.204 72 N HN 0.649 nan 8.380 nan 0.000 0.519 73 A N 3.592 126.440 122.820 0.046 0.000 2.274 73 A HA 0.481 4.804 4.320 0.005 0.000 0.309 73 A C -1.235 176.373 177.584 0.040 0.000 1.226 73 A CA -1.164 50.902 52.037 0.048 0.000 0.853 73 A CB 0.758 19.782 19.000 0.040 0.000 1.146 73 A HN 0.422 nan 8.150 nan 0.000 0.518 74 P HA -0.087 nan 4.420 nan 0.000 0.221 74 P C 0.046 177.385 177.300 0.065 0.000 1.150 74 P CA 0.902 64.033 63.100 0.051 0.000 0.800 74 P CB 0.163 31.894 31.700 0.051 0.000 0.787 75 N N 0.341 119.087 118.700 0.076 0.000 2.558 75 N HA 0.081 4.824 4.740 0.005 0.000 0.242 75 N C 0.827 176.392 175.510 0.092 0.000 0.979 75 N CA -0.113 53.008 53.050 0.117 0.000 0.931 75 N CB 0.788 39.351 38.487 0.127 0.000 1.122 75 N HN -0.139 nan 8.380 nan 0.000 0.508 76 S N 2.563 118.291 115.700 0.046 0.000 2.493 76 S HA -0.121 4.352 4.470 0.005 0.000 0.243 76 S C 1.009 175.335 174.600 -0.457 0.000 0.991 76 S CA 0.813 58.885 58.200 -0.214 0.000 0.957 76 S CB -0.429 62.573 63.200 -0.330 0.000 0.756 76 S HN 0.639 nan 8.310 nan 0.000 0.521 77 Y N 1.216 121.530 120.300 0.024 0.000 2.522 77 Y HA 0.351 4.904 4.550 0.005 0.000 0.277 77 Y C 0.566 176.500 175.900 0.056 0.000 1.104 77 Y CA -0.464 57.651 58.100 0.025 0.000 1.260 77 Y CB -0.161 38.309 38.460 0.016 0.000 1.151 77 Y HN 0.211 nan 8.280 nan 0.000 0.539 78 N N 0.735 119.554 118.700 0.199 0.000 2.678 78 N HA 0.378 5.121 4.740 0.005 0.000 0.231 78 N C -1.570 174.041 175.510 0.169 0.000 1.038 78 N CA -0.056 53.110 53.050 0.193 0.000 0.932 78 N CB 1.179 39.772 38.487 0.176 0.000 1.176 78 N HN -0.164 nan 8.380 nan 0.000 0.511 79 V N 0.612 120.641 119.914 0.193 0.000 2.604 79 V HA 0.956 5.079 4.120 0.005 0.000 0.305 79 V C -0.117 176.135 176.094 0.263 0.000 1.043 79 V CA -0.924 61.481 62.300 0.174 0.000 0.888 79 V CB 1.411 33.303 31.823 0.116 0.000 0.995 79 V HN 0.557 nan 8.190 nan 0.000 0.429 80 A N 2.263 125.187 122.820 0.174 0.000 2.604 80 A HA 0.699 5.022 4.320 0.005 0.000 0.295 80 A C -0.296 177.352 177.584 0.106 0.000 1.067 80 A CA -0.371 51.743 52.037 0.129 0.000 0.683 80 A CB 1.886 20.774 19.000 -0.186 0.000 1.281 80 A HN 0.711 nan 8.150 nan 0.000 0.407 81 D N -0.194 120.282 120.400 0.128 0.000 2.455 81 D HA 0.407 5.049 4.640 0.005 0.000 0.228 81 D C 0.765 177.217 176.300 0.253 0.000 1.070 81 D CA 1.578 55.680 54.000 0.168 0.000 0.881 81 D CB 1.418 42.285 40.800 0.110 0.000 1.087 81 D HN 1.277 nan 8.370 nan 0.000 0.498 82 G N 0.549 109.505 108.800 0.260 0.000 2.369 82 G HA2 0.200 4.163 3.960 0.005 0.000 0.295 82 G HA3 0.200 4.163 3.960 0.005 0.000 0.295 82 G C -2.067 173.039 174.900 0.343 0.000 1.298 82 G CA -0.861 44.440 45.100 0.335 0.000 0.940 82 G HN 0.053 nan 8.290 nan 0.000 0.536 83 F N 0.770 120.826 119.950 0.178 0.000 2.576 83 F HA 0.858 5.387 4.527 0.004 0.000 0.313 83 F C 0.057 175.965 175.800 0.180 0.000 1.078 83 F CA 0.274 58.331 58.000 0.096 0.000 0.921 83 F CB 2.547 41.502 39.000 -0.075 0.000 1.232 83 F HN 1.135 nan 8.300 nan 0.000 0.459 84 T N 2.167 116.422 114.554 -0.498 0.000 2.883 84 T HA 0.574 4.926 4.350 0.005 0.000 0.301 84 T C -1.669 172.784 174.700 -0.412 0.000 1.158 84 T CA -0.636 61.316 62.100 -0.246 0.000 1.007 84 T CB 1.516 70.348 68.868 -0.061 0.000 1.186 84 T HN 0.695 nan 8.240 nan 0.000 0.499 85 F N 3.789 123.636 119.950 -0.171 0.000 2.444 85 F HA 0.737 5.266 4.527 0.004 0.000 0.342 85 F C -1.275 174.523 175.800 -0.004 0.000 1.121 85 F CA -1.437 56.447 58.000 -0.194 0.000 0.997 85 F CB 0.963 39.971 39.000 0.012 0.000 1.130 85 F HN 0.759 nan 8.300 nan 0.000 0.454 86 F N 4.863 124.259 119.950 -0.924 0.000 2.620 86 F HA 0.811 5.341 4.527 0.004 0.000 0.320 86 F C -1.857 173.519 175.800 -0.706 0.000 1.069 86 F CA -1.574 56.056 58.000 -0.616 0.000 0.953 86 F CB 1.370 40.111 39.000 -0.431 0.000 1.322 86 F HN 0.228 nan 8.300 nan 0.000 0.479 87 I N 2.331 122.762 120.570 -0.231 0.000 2.439 87 I HA 0.723 4.896 4.170 0.005 0.000 0.283 87 I C -0.507 175.604 176.117 -0.010 0.000 1.023 87 I CA -0.671 60.497 61.300 -0.221 0.000 1.100 87 I CB 1.410 39.318 38.000 -0.154 0.000 1.238 87 I HN 1.002 nan 8.210 nan 0.000 0.445 88 A N 6.987 129.817 122.820 0.018 0.000 2.530 88 A HA 0.957 5.280 4.320 0.005 0.000 0.288 88 A C -2.782 174.799 177.584 -0.005 0.000 1.172 88 A CA -1.530 50.530 52.037 0.037 0.000 0.733 88 A CB 0.923 19.980 19.000 0.094 0.000 1.320 88 A HN 0.414 nan 8.150 nan 0.000 0.419 89 P HA 0.192 nan 4.420 nan 0.000 0.270 89 P C 1.285 178.562 177.300 -0.039 0.000 1.227 89 P CA 0.142 63.227 63.100 -0.026 0.000 0.788 89 P CB 0.410 32.092 31.700 -0.030 0.000 0.926 90 V N -1.125 118.759 119.914 -0.051 0.000 2.594 90 V HA -0.181 3.942 4.120 0.005 0.000 0.253 90 V C 1.116 177.174 176.094 -0.060 0.000 1.069 90 V CA 2.153 64.416 62.300 -0.063 0.000 1.082 90 V CB -1.359 30.420 31.823 -0.075 0.000 0.680 90 V HN 0.578 nan 8.190 nan 0.000 0.469 91 D N 0.251 120.618 120.400 -0.055 0.000 2.336 91 D HA 0.055 4.698 4.640 0.005 0.000 0.228 91 D C 0.916 177.182 176.300 -0.056 0.000 1.120 91 D CA 0.310 54.277 54.000 -0.055 0.000 0.839 91 D CB -0.654 40.114 40.800 -0.053 0.000 0.932 91 D HN 0.439 nan 8.370 nan 0.000 0.509 92 T N 0.315 114.840 114.554 -0.048 0.000 2.946 92 T HA 0.105 4.457 4.350 0.005 0.000 0.312 92 T C -0.116 174.544 174.700 -0.068 0.000 1.066 92 T CA 0.292 62.357 62.100 -0.058 0.000 1.138 92 T CB 0.392 69.254 68.868 -0.009 0.000 1.014 92 T HN 0.119 nan 8.240 nan 0.000 0.544 93 K N 4.436 124.771 120.400 -0.108 0.000 2.482 93 K HA 0.467 4.790 4.320 0.005 0.000 0.257 93 K C -2.785 173.720 176.600 -0.158 0.000 0.969 93 K CA -2.301 53.924 56.287 -0.104 0.000 0.842 93 K CB 1.893 34.343 32.500 -0.084 0.000 1.359 93 K HN 0.305 nan 8.250 nan 0.000 0.441 94 P HA -0.067 nan 4.420 nan 0.000 0.264 94 P C -0.580 176.614 177.300 -0.177 0.000 1.183 94 P CA 0.314 63.312 63.100 -0.170 0.000 0.763 94 P CB 0.602 32.240 31.700 -0.103 0.000 0.807 95 Q N 0.774 120.443 119.800 -0.219 0.000 2.926 95 Q HA 0.314 4.657 4.340 0.005 0.000 0.186 95 Q C 0.086 175.996 176.000 -0.150 0.000 1.066 95 Q CA -0.312 55.372 55.803 -0.198 0.000 0.821 95 Q CB -0.414 28.171 28.738 -0.255 0.000 2.959 95 Q HN 0.292 nan 8.270 nan 0.000 0.406 96 T N 1.198 115.653 114.554 -0.164 0.000 2.928 96 T HA 0.286 4.639 4.350 0.005 0.000 0.305 96 T C 0.479 175.187 174.700 0.012 0.000 1.035 96 T CA 0.232 62.249 62.100 -0.139 0.000 1.145 96 T CB 0.319 68.939 68.868 -0.413 0.000 0.963 96 T HN 0.557 nan 8.240 nan 0.000 0.545 97 G N 0.870 109.698 108.800 0.046 0.000 2.509 97 G HA2 0.566 4.529 3.960 0.005 0.000 0.269 97 G HA3 0.566 4.529 3.960 0.005 0.000 0.269 97 G C 0.881 175.888 174.900 0.177 0.000 1.416 97 G CA -0.127 45.023 45.100 0.084 0.000 1.052 97 G HN 1.145 nan 8.290 nan 0.000 0.542 98 G N -0.697 108.173 108.800 0.116 0.000 2.611 98 G HA2 -0.016 3.947 3.960 0.005 0.000 0.301 98 G HA3 -0.016 3.947 3.960 0.005 0.000 0.301 98 G C 1.536 176.521 174.900 0.142 0.000 1.233 98 G CA 1.090 46.253 45.100 0.105 0.000 0.993 98 G HN 1.816 nan 8.290 nan 0.000 0.553 99 G N -1.221 107.679 108.800 0.166 0.000 2.498 99 G HA2 0.077 4.039 3.960 0.005 0.000 0.219 99 G HA3 0.077 4.039 3.960 0.005 0.000 0.219 99 G C 1.374 176.330 174.900 0.094 0.000 1.119 99 G CA 1.662 46.892 45.100 0.216 0.000 0.766 99 G HN 0.645 nan 8.290 nan 0.000 0.552 100 Y N -0.395 119.996 120.300 0.152 0.000 2.546 100 Y HA 0.305 4.857 4.550 0.004 0.000 0.287 100 Y C 1.665 177.580 175.900 0.024 0.000 1.158 100 Y CA -0.165 57.948 58.100 0.021 0.000 1.307 100 Y CB 0.105 38.549 38.460 -0.027 0.000 1.036 100 Y HN 0.008 nan 8.280 nan 0.000 0.532 101 L N -0.646 120.664 121.223 0.145 0.000 4.625 101 L HA -0.359 3.984 4.340 0.005 0.000 0.428 101 L C 1.462 178.297 176.870 -0.058 0.000 1.129 101 L CA 0.715 55.590 54.840 0.059 0.000 0.978 101 L CB -2.059 40.042 42.059 0.070 0.000 2.043 101 L HN 0.488 nan 8.230 nan 0.000 0.847 102 G N -0.990 107.775 108.800 -0.058 0.000 2.168 102 G HA2 -0.308 3.655 3.960 0.005 0.000 0.263 102 G HA3 -0.308 3.655 3.960 0.005 0.000 0.263 102 G C 0.555 175.234 174.900 -0.368 0.000 0.977 102 G CA 0.799 45.796 45.100 -0.170 0.000 0.659 102 G HN 1.034 nan 8.290 nan 0.000 0.533 103 V N -4.804 114.841 119.914 -0.449 0.000 3.562 103 V HA 0.749 4.872 4.120 0.005 0.000 0.270 103 V C 0.699 176.206 176.094 -0.978 0.000 1.418 103 V CA 0.257 62.040 62.300 -0.861 0.000 1.033 103 V CB -0.220 30.919 31.823 -1.141 0.000 0.820 103 V HN 0.291 nan 8.190 nan 0.000 0.441 104 F N 0.684 120.543 119.950 -0.151 0.000 2.640 104 F HA 0.658 5.188 4.527 0.006 0.000 0.324 104 F C 0.846 176.553 175.800 -0.155 0.000 1.077 104 F CA -1.043 56.879 58.000 -0.129 0.000 0.965 104 F CB 1.446 40.383 39.000 -0.104 0.000 1.351 104 F HN -0.263 nan 8.300 nan 0.000 0.487 105 N N -0.504 118.194 118.700 -0.003 0.000 2.143 105 N HA 0.117 4.860 4.740 0.005 0.000 0.222 105 N C -0.708 174.601 175.510 -0.335 0.000 1.264 105 N CA 0.304 53.156 53.050 -0.331 0.000 0.897 105 N CB 1.272 39.622 38.487 -0.227 0.000 1.092 105 N HN 0.562 nan 8.380 nan 0.000 0.516 106 S N -1.408 114.274 115.700 -0.030 0.000 2.615 106 S HA 0.620 5.093 4.470 0.005 0.000 0.268 106 S C -0.213 174.368 174.600 -0.032 0.000 1.146 106 S CA -0.331 57.908 58.200 0.064 0.000 0.818 106 S CB 1.309 64.509 63.200 0.000 0.000 1.111 106 S HN -0.043 nan 8.310 nan 0.000 0.465 107 A N -0.085 122.712 122.820 -0.039 0.000 2.238 107 A HA 0.463 4.786 4.320 0.005 0.000 0.210 107 A C 0.452 178.009 177.584 -0.044 0.000 1.179 107 A CA 0.349 52.313 52.037 -0.122 0.000 0.827 107 A CB -0.532 18.500 19.000 0.053 0.000 0.856 107 A HN 0.736 nan 8.150 nan 0.000 0.488 108 E N -1.464 118.733 120.200 -0.005 0.000 2.314 108 E HA 0.388 4.741 4.350 0.005 0.000 0.262 108 E C -0.768 175.851 176.600 0.031 0.000 1.093 108 E CA -0.513 55.907 56.400 0.034 0.000 0.908 108 E CB 0.406 30.134 29.700 0.047 0.000 1.091 108 E HN 0.352 nan 8.360 nan 0.000 0.425 109 Y N 1.609 121.879 120.300 -0.050 0.000 2.436 109 Y HA 0.137 4.690 4.550 0.005 0.000 0.336 109 Y C -0.521 175.364 175.900 -0.025 0.000 1.049 109 Y CA 0.130 58.199 58.100 -0.052 0.000 1.294 109 Y CB 0.566 39.002 38.460 -0.039 0.000 1.179 109 Y HN 0.283 nan 8.280 nan 0.000 0.520 110 D N 6.154 126.331 120.400 -0.372 0.000 2.454 110 D HA 0.121 4.763 4.640 0.005 0.000 0.247 110 D C 0.422 176.508 176.300 -0.357 0.000 1.129 110 D CA -0.556 53.304 54.000 -0.233 0.000 0.877 110 D CB 0.996 41.722 40.800 -0.123 0.000 1.082 110 D HN 0.767 nan 8.370 nan 0.000 0.537 111 K N 0.830 121.090 120.400 -0.232 0.000 2.280 111 K HA -0.145 4.177 4.320 0.005 0.000 0.202 111 K C 1.408 177.964 176.600 -0.073 0.000 1.047 111 K CA 1.374 57.579 56.287 -0.136 0.000 0.942 111 K CB -0.389 32.157 32.500 0.077 0.000 0.739 111 K HN 0.323 nan 8.250 nan 0.000 0.457 112 T N -1.567 112.952 114.554 -0.059 0.000 3.072 112 T HA -0.024 4.329 4.350 0.005 0.000 0.266 112 T C 1.686 176.354 174.700 -0.053 0.000 1.127 112 T CA 1.255 63.332 62.100 -0.039 0.000 1.107 112 T CB -0.439 68.410 68.868 -0.032 0.000 0.910 112 T HN 0.208 nan 8.240 nan 0.000 0.513 113 T N 1.706 116.216 114.554 -0.074 0.000 2.857 113 T HA -0.004 4.349 4.350 0.005 0.000 0.266 113 T C 0.847 175.515 174.700 -0.054 0.000 1.048 113 T CA 0.809 62.870 62.100 -0.064 0.000 1.139 113 T CB -0.463 68.400 68.868 -0.009 0.000 0.874 113 T HN 0.570 nan 8.240 nan 0.000 0.455 114 Q N 1.043 120.820 119.800 -0.038 0.000 2.435 114 Q HA -0.137 4.206 4.340 0.005 0.000 0.312 114 Q C -0.877 175.129 176.000 0.010 0.000 1.333 114 Q CA 0.251 56.054 55.803 0.000 0.000 0.883 114 Q CB -1.802 26.946 28.738 0.016 0.000 1.170 114 Q HN 0.385 nan 8.270 nan 0.000 0.443 115 T N -0.317 114.256 114.554 0.032 0.000 2.886 115 T HA 0.598 4.951 4.350 0.005 0.000 0.292 115 T C -0.464 174.334 174.700 0.163 0.000 1.012 115 T CA -0.568 61.549 62.100 0.028 0.000 0.982 115 T CB 2.167 70.919 68.868 -0.194 0.000 1.018 115 T HN 0.037 nan 8.240 nan 0.000 0.451 116 V N 2.326 122.324 119.914 0.140 0.000 2.495 116 V HA 0.894 5.016 4.120 0.005 0.000 0.298 116 V C -0.167 176.049 176.094 0.203 0.000 1.031 116 V CA -0.603 61.815 62.300 0.197 0.000 0.871 116 V CB 1.446 33.358 31.823 0.149 0.000 0.988 116 V HN 1.120 nan 8.190 nan 0.000 0.432 117 A N 4.158 127.141 122.820 0.272 0.000 2.515 117 A HA 0.920 5.243 4.320 0.005 0.000 0.296 117 A C -1.317 176.389 177.584 0.204 0.000 1.094 117 A CA -0.609 51.565 52.037 0.228 0.000 0.718 117 A CB 2.219 21.346 19.000 0.211 0.000 1.307 117 A HN 0.621 nan 8.150 nan 0.000 0.408 118 V N 2.428 122.451 119.914 0.182 0.000 2.350 118 V HA 0.373 4.496 4.120 0.005 0.000 0.285 118 V C -0.068 175.937 176.094 -0.148 0.000 1.014 118 V CA -0.398 61.933 62.300 0.052 0.000 0.831 118 V CB 1.056 32.974 31.823 0.159 0.000 1.000 118 V HN 1.021 nan 8.190 nan 0.000 0.433 119 E N 4.186 124.242 120.200 -0.239 0.000 2.248 119 E HA 0.647 5.000 4.350 0.005 0.000 0.272 119 E C -1.493 174.705 176.600 -0.671 0.000 1.008 119 E CA -0.696 55.546 56.400 -0.263 0.000 0.856 119 E CB 1.639 31.327 29.700 -0.020 0.000 1.120 119 E HN 0.434 nan 8.360 nan 0.000 0.397 120 F N 1.270 121.253 119.950 0.055 0.000 2.564 120 F HA 0.210 4.740 4.527 0.005 0.000 0.361 120 F C -0.374 175.547 175.800 0.201 0.000 1.161 120 F CA -0.978 56.985 58.000 -0.062 0.000 1.198 120 F CB 1.190 40.100 39.000 -0.150 0.000 1.424 120 F HN 0.422 nan 8.300 nan 0.000 0.517 121 D N 1.554 122.059 120.400 0.175 0.000 2.295 121 D HA 0.131 4.774 4.640 0.005 0.000 0.248 121 D C 1.058 177.523 176.300 0.275 0.000 1.154 121 D CA 0.146 54.216 54.000 0.117 0.000 0.857 121 D CB 1.495 42.120 40.800 -0.293 0.000 1.117 121 D HN 0.538 nan 8.370 nan 0.000 0.468 122 T N 0.847 115.614 114.554 0.354 0.000 3.069 122 T HA 0.204 4.557 4.350 0.005 0.000 0.252 122 T C 0.339 175.232 174.700 0.322 0.000 1.053 122 T CA -0.418 61.865 62.100 0.304 0.000 0.964 122 T CB -0.106 68.942 68.868 0.301 0.000 1.005 122 T HN 0.237 nan 8.240 nan 0.000 0.532 123 F N 1.736 121.793 119.950 0.178 0.000 2.561 123 F HA 0.548 5.078 4.527 0.005 0.000 0.313 123 F C -1.290 174.631 175.800 0.201 0.000 1.126 123 F CA -2.223 55.877 58.000 0.167 0.000 0.918 123 F CB 1.564 40.639 39.000 0.126 0.000 1.199 123 F HN 0.104 nan 8.300 nan 0.000 0.444 124 Y N 5.669 125.638 120.300 -0.551 0.000 2.531 124 Y HA 0.335 4.888 4.550 0.005 0.000 0.347 124 Y C -0.854 174.795 175.900 -0.418 0.000 1.024 124 Y CA -0.370 57.507 58.100 -0.373 0.000 1.306 124 Y CB 0.022 38.270 38.460 -0.354 0.000 1.149 124 Y HN 0.545 nan 8.280 nan 0.000 0.527 125 N N 5.188 123.428 118.700 -0.767 0.000 2.485 125 N HA 0.397 5.140 4.740 0.005 0.000 0.243 125 N C 0.660 175.313 175.510 -1.429 0.000 0.987 125 N CA 0.214 52.683 53.050 -0.969 0.000 0.940 125 N CB 1.581 39.349 38.487 -1.199 0.000 1.122 125 N HN 0.800 nan 8.380 nan 0.000 0.509 126 A N 2.523 124.592 122.820 -1.252 0.000 1.917 126 A HA -0.229 4.094 4.320 0.005 0.000 0.219 126 A C 2.205 179.440 177.584 -0.582 0.000 1.182 126 A CA 2.084 53.572 52.037 -0.916 0.000 0.633 126 A CB -0.816 17.950 19.000 -0.390 0.000 0.819 126 A HN 0.691 nan 8.150 nan 0.000 0.448 127 A N -1.667 120.782 122.820 -0.618 0.000 2.024 127 A HA -0.051 4.272 4.320 0.005 0.000 0.220 127 A C 1.698 179.205 177.584 -0.127 0.000 1.164 127 A CA 1.870 53.711 52.037 -0.327 0.000 0.643 127 A CB -0.721 18.142 19.000 -0.229 0.000 0.806 127 A HN 1.378 nan 8.150 nan 0.000 0.451 128 W N -3.016 118.209 121.300 -0.125 0.000 2.166 128 W HA 0.383 5.046 4.660 0.005 0.000 0.196 128 W C -0.771 175.710 176.519 -0.063 0.000 0.895 128 W CA -0.394 56.904 57.345 -0.079 0.000 1.069 128 W CB -0.035 29.379 29.460 -0.075 0.000 0.798 128 W HN -0.142 nan 8.180 nan 0.000 0.647 129 D N 3.048 123.316 120.400 -0.219 0.000 2.361 129 D HA 0.176 4.819 4.640 0.005 0.000 0.239 129 D C -2.131 174.221 176.300 0.087 0.000 1.200 129 D CA -1.229 52.788 54.000 0.028 0.000 0.915 129 D CB 0.280 41.071 40.800 -0.015 0.000 1.170 129 D HN -0.237 nan 8.370 nan 0.000 0.444 130 P HA -0.022 nan 4.420 nan 0.000 0.264 130 P C 0.723 178.092 177.300 0.114 0.000 1.193 130 P CA 0.149 63.254 63.100 0.009 0.000 0.763 130 P CB 0.492 32.106 31.700 -0.143 0.000 0.810 131 S N 2.826 118.566 115.700 0.068 0.000 2.419 131 S HA -0.244 4.229 4.470 0.005 0.000 0.235 131 S C 1.435 175.936 174.600 -0.164 0.000 1.019 131 S CA 1.555 59.756 58.200 0.002 0.000 0.982 131 S CB -1.234 61.970 63.200 0.006 0.000 0.789 131 S HN 0.567 nan 8.310 nan 0.000 0.490 132 N N 1.770 120.397 118.700 -0.121 0.000 2.519 132 N HA -0.141 4.602 4.740 0.005 0.000 0.186 132 N C 0.738 176.111 175.510 -0.228 0.000 1.062 132 N CA 1.033 54.001 53.050 -0.136 0.000 0.910 132 N CB -0.790 37.657 38.487 -0.066 0.000 0.958 132 N HN 0.611 nan 8.380 nan 0.000 0.445 133 R N -1.897 118.382 120.500 -0.369 0.000 3.994 133 R HA -0.138 4.205 4.340 0.005 0.000 0.403 133 R C -1.079 175.123 176.300 -0.163 0.000 1.126 133 R CA 1.186 56.950 56.100 -0.560 0.000 1.143 133 R CB -2.152 27.706 30.300 -0.735 0.000 1.695 133 R HN 0.379 nan 8.270 nan 0.000 0.555 134 D N 1.094 121.475 120.400 -0.032 0.000 2.362 134 D HA 0.119 4.762 4.640 0.005 0.000 0.242 134 D C 0.693 177.158 176.300 0.275 0.000 1.132 134 D CA -0.022 54.024 54.000 0.076 0.000 0.907 134 D CB 0.551 41.404 40.800 0.088 0.000 1.195 134 D HN 0.052 nan 8.370 nan 0.000 0.429 135 R N 1.406 122.037 120.500 0.219 0.000 2.641 135 R HA 0.269 4.612 4.340 0.005 0.000 0.269 135 R C 0.308 176.910 176.300 0.503 0.000 1.074 135 R CA -0.212 56.054 56.100 0.278 0.000 1.133 135 R CB 0.652 30.935 30.300 -0.029 0.000 1.029 135 R HN 0.662 nan 8.270 nan 0.000 0.488 136 H N -0.318 119.096 119.070 0.574 0.000 2.967 136 H HA 0.352 4.911 4.556 0.005 0.000 0.318 136 H C -0.978 174.602 175.328 0.420 0.000 1.375 136 H CA -0.893 55.478 56.048 0.539 0.000 1.132 136 H CB 0.821 30.762 29.762 0.297 0.000 1.848 136 H HN 0.363 nan 8.280 nan 0.000 0.524 137 I N 0.776 121.512 120.570 0.276 0.000 2.428 137 I HA 0.569 4.741 4.170 0.005 0.000 0.296 137 I C 0.566 176.725 176.117 0.070 0.000 0.985 137 I CA -0.250 61.007 61.300 -0.071 0.000 1.260 137 I CB 1.801 39.750 38.000 -0.085 0.000 1.389 137 I HN 0.777 nan 8.210 nan 0.000 0.484 138 G N 5.933 114.709 108.800 -0.040 0.000 2.696 138 G HA2 0.680 4.642 3.960 0.005 0.000 0.295 138 G HA3 0.680 4.642 3.960 0.005 0.000 0.295 138 G C -1.252 173.654 174.900 0.009 0.000 1.398 138 G CA -0.521 44.624 45.100 0.074 0.000 0.920 138 G HN 0.438 nan 8.290 nan 0.000 0.492 139 I N 1.766 122.364 120.570 0.046 0.000 2.330 139 I HA 0.260 4.433 4.170 0.005 0.000 0.289 139 I C -0.989 175.161 176.117 0.055 0.000 1.001 139 I CA -0.709 60.628 61.300 0.062 0.000 1.193 139 I CB 1.671 39.716 38.000 0.076 0.000 1.345 139 I HN 0.216 nan 8.210 nan 0.000 0.461 140 D N 6.583 127.026 120.400 0.070 0.000 2.256 140 D HA 0.390 5.033 4.640 0.005 0.000 0.240 140 D C -0.545 175.783 176.300 0.047 0.000 1.062 140 D CA -0.197 53.795 54.000 -0.013 0.000 0.832 140 D CB 2.661 43.447 40.800 -0.025 0.000 1.135 140 D HN 0.037 nan 8.370 nan 0.000 0.484 141 V N 3.145 123.038 119.914 -0.035 0.000 2.325 141 V HA 0.231 4.354 4.120 0.005 0.000 0.280 141 V C 0.455 176.504 176.094 -0.075 0.000 1.016 141 V CA -0.815 61.521 62.300 0.060 0.000 0.818 141 V CB 0.337 32.252 31.823 0.153 0.000 1.019 141 V HN 0.699 nan 8.190 nan 0.000 0.434 142 N N 1.944 120.611 118.700 -0.055 0.000 2.708 142 N HA -0.193 4.549 4.740 0.005 0.000 0.251 142 N C 0.042 175.266 175.510 -0.476 0.000 1.123 142 N CA 1.081 53.998 53.050 -0.223 0.000 0.739 142 N CB -0.337 37.691 38.487 -0.765 0.000 1.113 142 N HN 0.731 nan 8.380 nan 0.000 0.561 143 S N -1.117 113.996 115.700 -0.978 0.000 2.558 143 S HA 0.399 4.872 4.470 0.005 0.000 0.277 143 S C 0.053 173.894 174.600 -1.264 0.000 1.143 143 S CA -0.806 56.877 58.200 -0.861 0.000 0.865 143 S CB 1.261 64.248 63.200 -0.355 0.000 1.102 143 S HN 0.137 nan 8.310 nan 0.000 0.454 144 I N 2.929 122.967 120.570 -0.886 0.000 2.928 144 I HA 0.308 4.481 4.170 0.005 0.000 0.266 144 I C 0.913 176.665 176.117 -0.609 0.000 1.234 144 I CA 0.981 61.819 61.300 -0.771 0.000 1.483 144 I CB -0.298 37.128 38.000 -0.958 0.000 1.097 144 I HN 0.605 nan 8.210 nan 0.000 0.455 145 K N 1.297 121.431 120.400 -0.443 0.000 2.250 145 K HA 0.220 4.543 4.320 0.005 0.000 0.285 145 K C -0.012 176.528 176.600 -0.099 0.000 1.097 145 K CA -0.186 56.015 56.287 -0.143 0.000 0.913 145 K CB 0.337 32.820 32.500 -0.028 0.000 1.179 145 K HN 0.138 nan 8.250 nan 0.000 0.462 146 S N 1.943 117.630 115.700 -0.022 0.000 2.558 146 S HA -0.081 4.392 4.470 0.005 0.000 0.287 146 S C 1.559 176.166 174.600 0.012 0.000 1.321 146 S CA -0.363 57.838 58.200 0.002 0.000 1.048 146 S CB 1.098 64.343 63.200 0.075 0.000 0.844 146 S HN 0.595 nan 8.310 nan 0.000 0.512 147 V N -0.852 119.071 119.914 0.016 0.000 3.129 147 V HA 0.229 4.352 4.120 0.005 0.000 0.259 147 V C 0.533 176.645 176.094 0.030 0.000 1.116 147 V CA 0.835 63.149 62.300 0.024 0.000 1.127 147 V CB -0.742 31.101 31.823 0.033 0.000 0.742 147 V HN 0.724 nan 8.190 nan 0.000 0.474 148 N N -0.204 118.520 118.700 0.040 0.000 2.710 148 N HA 0.462 5.205 4.740 0.005 0.000 0.257 148 N C -0.930 174.617 175.510 0.062 0.000 1.140 148 N CA 0.534 53.610 53.050 0.044 0.000 0.953 148 N CB 2.298 40.810 38.487 0.041 0.000 1.664 148 N HN 0.558 nan 8.380 nan 0.000 0.497 149 T N -1.220 113.373 114.554 0.064 0.000 2.865 149 T HA 0.754 5.107 4.350 0.005 0.000 0.294 149 T C -0.963 173.802 174.700 0.108 0.000 1.119 149 T CA -0.766 61.396 62.100 0.103 0.000 1.007 149 T CB 2.482 71.386 68.868 0.061 0.000 1.225 149 T HN 0.545 nan 8.240 nan 0.000 0.515 150 K N 0.630 121.132 120.400 0.171 0.000 2.588 150 K HA 0.544 4.867 4.320 0.005 0.000 0.250 150 K C -0.792 175.974 176.600 0.277 0.000 0.972 150 K CA -0.402 55.990 56.287 0.175 0.000 0.821 150 K CB 1.866 34.457 32.500 0.150 0.000 1.249 150 K HN 0.706 nan 8.250 nan 0.000 0.442 151 S N 2.799 118.643 115.700 0.241 0.000 2.563 151 S HA 0.189 4.662 4.470 0.005 0.000 0.284 151 S C -0.921 173.915 174.600 0.394 0.000 1.331 151 S CA -0.006 58.369 58.200 0.291 0.000 1.047 151 S CB 0.053 63.356 63.200 0.172 0.000 0.859 151 S HN 0.619 nan 8.310 nan 0.000 0.514 152 W N 2.727 124.139 121.300 0.186 0.000 3.259 152 W HA 0.455 5.117 4.660 0.004 0.000 0.331 152 W C -1.758 174.870 176.519 0.182 0.000 1.144 152 W CA -0.816 56.645 57.345 0.194 0.000 1.227 152 W CB 0.911 30.516 29.460 0.241 0.000 1.371 152 W HN 0.260 nan 8.180 nan 0.000 0.491 153 K N 6.354 126.633 120.400 -0.202 0.000 2.267 153 K HA 0.278 4.601 4.320 0.005 0.000 0.282 153 K C -0.544 175.680 176.600 -0.627 0.000 1.078 153 K CA -0.861 55.211 56.287 -0.358 0.000 0.903 153 K CB 1.158 33.580 32.500 -0.129 0.000 1.111 153 K HN 0.729 nan 8.250 nan 0.000 0.475 154 L N 2.915 123.628 121.223 -0.850 0.000 2.455 154 L HA 0.011 4.354 4.340 0.005 0.000 0.272 154 L C -0.163 176.493 176.870 -0.356 0.000 1.174 154 L CA 0.743 55.193 54.840 -0.651 0.000 0.869 154 L CB 0.369 42.075 42.059 -0.588 0.000 1.130 154 L HN 0.471 nan 8.230 nan 0.000 0.474 155 Q N 4.017 123.620 119.800 -0.328 0.000 2.462 155 Q HA 0.236 4.579 4.340 0.005 0.000 0.247 155 Q C -0.607 175.260 176.000 -0.222 0.000 1.044 155 Q CA -0.644 54.892 55.803 -0.445 0.000 0.803 155 Q CB 0.673 28.841 28.738 -0.950 0.000 1.190 155 Q HN 0.670 nan 8.270 nan 0.000 0.507 156 N N 1.102 119.702 118.700 -0.167 0.000 2.301 156 N HA -0.063 4.680 4.740 0.005 0.000 0.267 156 N C 0.958 176.430 175.510 -0.064 0.000 1.304 156 N CA 1.876 54.872 53.050 -0.090 0.000 0.851 156 N CB 0.372 38.794 38.487 -0.108 0.000 1.070 156 N HN 0.847 nan 8.380 nan 0.000 0.483 157 G N 1.881 110.671 108.800 -0.016 0.000 2.155 157 G HA2 -0.244 3.719 3.960 0.005 0.000 0.257 157 G HA3 -0.244 3.719 3.960 0.005 0.000 0.257 157 G C -0.246 174.644 174.900 -0.017 0.000 0.983 157 G CA 0.278 45.374 45.100 -0.008 0.000 0.676 157 G HN 0.624 nan 8.290 nan 0.000 0.528 158 E N 0.605 120.790 120.200 -0.025 0.000 2.204 158 E HA 0.346 4.699 4.350 0.005 0.000 0.276 158 E C 0.150 176.780 176.600 0.049 0.000 0.974 158 E CA -0.601 55.792 56.400 -0.012 0.000 0.815 158 E CB 1.062 30.694 29.700 -0.113 0.000 1.119 158 E HN 0.572 nan 8.360 nan 0.000 0.393 159 E N 0.925 121.140 120.200 0.024 0.000 2.299 159 E HA 0.315 4.668 4.350 0.005 0.000 0.272 159 E C -0.630 175.910 176.600 -0.100 0.000 1.043 159 E CA -0.219 56.147 56.400 -0.056 0.000 0.895 159 E CB 0.891 30.567 29.700 -0.039 0.000 1.011 159 E HN 0.372 nan 8.360 nan 0.000 0.432 160 A N 4.871 127.424 122.820 -0.445 0.000 2.292 160 A HA 0.292 4.615 4.320 0.005 0.000 0.319 160 A C -0.377 176.868 177.584 -0.567 0.000 1.206 160 A CA -0.814 50.764 52.037 -0.765 0.000 0.835 160 A CB 0.576 18.712 19.000 -1.439 0.000 1.164 160 A HN 0.636 nan 8.150 nan 0.000 0.505 161 N N 1.671 120.122 118.700 -0.416 0.000 2.424 161 N HA 0.474 5.216 4.740 0.005 0.000 0.271 161 N C -1.166 174.130 175.510 -0.357 0.000 0.985 161 N CA -0.225 52.645 53.050 -0.301 0.000 0.921 161 N CB 2.102 40.474 38.487 -0.191 0.000 1.149 161 N HN 0.339 nan 8.380 nan 0.000 0.492 162 V N 2.021 121.656 119.914 -0.464 0.000 2.769 162 V HA 0.525 4.648 4.120 0.005 0.000 0.312 162 V C -0.119 175.662 176.094 -0.522 0.000 1.061 162 V CA -0.743 61.233 62.300 -0.541 0.000 0.931 162 V CB 2.364 33.671 31.823 -0.859 0.000 1.010 162 V HN 0.295 nan 8.190 nan 0.000 0.433 163 V N 4.956 124.678 119.914 -0.319 0.000 2.623 163 V HA 0.570 4.693 4.120 0.005 0.000 0.304 163 V C -0.720 175.290 176.094 -0.140 0.000 1.054 163 V CA -0.338 61.827 62.300 -0.225 0.000 0.882 163 V CB 1.923 33.656 31.823 -0.150 0.000 1.002 163 V HN 0.696 nan 8.190 nan 0.000 0.424 164 I N 3.699 124.202 120.570 -0.110 0.000 2.466 164 I HA 0.844 5.017 4.170 0.005 0.000 0.289 164 I C 0.007 176.099 176.117 -0.041 0.000 1.026 164 I CA -0.557 60.727 61.300 -0.026 0.000 1.078 164 I CB 2.054 40.078 38.000 0.040 0.000 1.249 164 I HN 0.721 nan 8.210 nan 0.000 0.429 165 A N 5.885 128.655 122.820 -0.084 0.000 2.435 165 A HA 0.815 5.138 4.320 0.005 0.000 0.304 165 A C -1.674 175.747 177.584 -0.272 0.000 1.064 165 A CA -0.422 51.504 52.037 -0.185 0.000 0.727 165 A CB 1.578 20.494 19.000 -0.139 0.000 1.284 165 A HN 0.582 nan 8.150 nan 0.000 0.415 166 F N 2.666 122.188 119.950 -0.713 0.000 2.518 166 F HA 0.464 4.994 4.527 0.005 0.000 0.323 166 F C -0.322 175.255 175.800 -0.372 0.000 1.129 166 F CA -0.682 56.936 58.000 -0.637 0.000 0.920 166 F CB 1.596 39.938 39.000 -1.096 0.000 1.160 166 F HN 0.574 nan 8.300 nan 0.000 0.440 167 N N 4.758 122.921 118.700 -0.894 0.000 2.439 167 N HA 0.286 5.029 4.740 0.005 0.000 0.249 167 N C 0.542 175.612 175.510 -0.733 0.000 1.003 167 N CA 0.415 53.111 53.050 -0.590 0.000 0.942 167 N CB 1.897 40.142 38.487 -0.404 0.000 1.115 167 N HN 0.891 nan 8.380 nan 0.000 0.505 168 A N 3.927 126.578 122.820 -0.282 0.000 1.972 168 A HA -0.095 4.228 4.320 0.005 0.000 0.219 168 A C 2.050 179.584 177.584 -0.083 0.000 1.169 168 A CA 1.831 53.850 52.037 -0.030 0.000 0.635 168 A CB -0.454 18.624 19.000 0.130 0.000 0.810 168 A HN 0.742 nan 8.150 nan 0.000 0.446 169 A N -0.498 122.252 122.820 -0.117 0.000 1.898 169 A HA -0.059 4.264 4.320 0.005 0.000 0.216 169 A C 2.288 179.805 177.584 -0.111 0.000 1.181 169 A CA 2.358 54.343 52.037 -0.087 0.000 0.620 169 A CB -0.920 18.034 19.000 -0.077 0.000 0.819 169 A HN 0.784 nan 8.150 nan 0.000 0.442 170 T N -5.307 109.137 114.554 -0.183 0.000 3.023 170 T HA 0.152 4.505 4.350 0.005 0.000 0.253 170 T C 0.572 175.148 174.700 -0.206 0.000 1.038 170 T CA 0.428 62.427 62.100 -0.169 0.000 0.962 170 T CB -0.046 68.725 68.868 -0.163 0.000 1.018 170 T HN 0.356 nan 8.240 nan 0.000 0.521 171 N N 0.504 118.994 118.700 -0.349 0.000 2.741 171 N HA -0.117 4.626 4.740 0.005 0.000 0.250 171 N C -0.668 174.640 175.510 -0.335 0.000 1.115 171 N CA 0.465 53.320 53.050 -0.326 0.000 0.724 171 N CB -1.810 36.683 38.487 0.010 0.000 1.090 171 N HN 0.450 nan 8.380 nan 0.000 0.558 172 V N 1.285 120.906 119.914 -0.487 0.000 2.407 172 V HA 0.406 4.529 4.120 0.005 0.000 0.278 172 V C 0.500 176.418 176.094 -0.294 0.000 1.037 172 V CA -0.709 61.428 62.300 -0.272 0.000 0.900 172 V CB 1.716 33.419 31.823 -0.201 0.000 0.983 172 V HN 0.182 nan 8.190 nan 0.000 0.459 173 L N 5.522 126.732 121.223 -0.022 0.000 2.296 173 L HA 0.675 5.018 4.340 0.005 0.000 0.286 173 L C 0.080 176.967 176.870 0.030 0.000 1.023 173 L CA 0.644 55.547 54.840 0.105 0.000 0.812 173 L CB 1.813 44.037 42.059 0.275 0.000 1.223 173 L HN 0.709 nan 8.230 nan 0.000 0.421 174 T N 4.400 118.950 114.554 -0.007 0.000 2.807 174 T HA 0.668 5.021 4.350 0.005 0.000 0.279 174 T C -0.782 173.922 174.700 0.007 0.000 0.993 174 T CA -0.422 61.671 62.100 -0.012 0.000 0.970 174 T CB 1.607 70.445 68.868 -0.049 0.000 0.950 174 T HN 0.325 nan 8.240 nan 0.000 0.441 175 V N 2.426 122.352 119.914 0.021 0.000 2.628 175 V HA 0.848 4.971 4.120 0.005 0.000 0.306 175 V C -0.154 175.948 176.094 0.013 0.000 1.045 175 V CA -0.785 61.536 62.300 0.035 0.000 0.905 175 V CB 1.933 33.790 31.823 0.056 0.000 0.997 175 V HN 0.918 nan 8.190 nan 0.000 0.436 176 S N 4.743 120.439 115.700 -0.007 0.000 2.668 176 S HA 0.689 5.162 4.470 0.005 0.000 0.277 176 S C -1.481 173.076 174.600 -0.072 0.000 1.170 176 S CA -0.507 57.673 58.200 -0.033 0.000 0.994 176 S CB 1.252 64.419 63.200 -0.054 0.000 1.051 176 S HN 0.790 nan 8.310 nan 0.000 0.484 177 L N 4.426 125.605 121.223 -0.072 0.000 2.362 177 L HA 0.834 5.177 4.340 0.005 0.000 0.275 177 L C -0.989 175.770 176.870 -0.185 0.000 0.998 177 L CA 0.007 54.741 54.840 -0.177 0.000 0.820 177 L CB 2.109 44.048 42.059 -0.200 0.000 1.270 177 L HN 0.774 nan 8.230 nan 0.000 0.415 178 T N 2.907 117.302 114.554 -0.264 0.000 2.893 178 T HA 0.500 4.852 4.350 0.005 0.000 0.293 178 T C -1.329 173.234 174.700 -0.228 0.000 1.027 178 T CA -0.309 61.692 62.100 -0.166 0.000 0.988 178 T CB 1.235 70.045 68.868 -0.096 0.000 1.043 178 T HN 0.372 nan 8.240 nan 0.000 0.461 179 Y N 1.394 121.680 120.300 -0.024 0.000 2.509 179 Y HA 0.346 4.899 4.550 0.004 0.000 0.341 179 Y C -1.477 174.404 175.900 -0.032 0.000 1.038 179 Y CA -2.407 55.672 58.100 -0.036 0.000 1.089 179 Y CB 1.809 40.267 38.460 -0.003 0.000 1.241 179 Y HN 0.491 nan 8.280 nan 0.000 0.468 180 P HA -0.106 nan 4.420 nan 0.000 0.215 180 P C -0.419 176.912 177.300 0.051 0.000 1.157 180 P CA 1.456 64.596 63.100 0.066 0.000 0.863 180 P CB 0.333 32.058 31.700 0.041 0.000 0.787 181 N N 0.000 118.722 118.700 0.036 0.000 1.763 181 N HA 0.000 4.743 4.740 0.005 0.000 0.220 181 N CA 0.000 53.051 53.050 0.001 0.000 0.885 181 N CB 0.000 38.460 38.487 -0.044 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667