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 3d01_1_B DATA FIRST_RESID 4 DATA SEQUENCE NLYFQGXSDV IEGRLKELGF TLPXXXXXAA NYVPFTISGN LLYVSGQLPX DATA SEQUENCE ESGKIAVTGL VGRDVDVASA QRAAELCAVN ILAQVKAALN GDLSKIRRVI DATA SEQUENCE KLNGFVASVP EFVEQHLVIN GASNLIATVL GEPGRHARAA VGXASLPFNA DATA SEQUENCE SVEIDAIVEI DV 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.635 175.510 0.209 0.000 1.280 4 N CA 0.000 53.225 53.050 0.291 0.000 0.885 4 N CB 0.000 38.582 38.487 0.159 0.000 1.341 5 L N 1.837 123.131 121.223 0.118 0.000 2.093 5 L HA 0.076 4.416 4.340 0.000 0.000 0.208 5 L C 2.232 179.117 176.870 0.025 0.000 1.085 5 L CA 1.713 56.590 54.840 0.063 0.000 0.755 5 L CB -1.155 40.931 42.059 0.044 0.000 0.904 5 L HN 0.379 nan 8.230 nan 0.000 0.435 6 Y N -0.826 119.379 120.300 -0.159 0.000 2.145 6 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 6 Y C 2.084 177.792 175.900 -0.321 0.000 1.145 6 Y CA 1.903 59.814 58.100 -0.316 0.000 1.148 6 Y CB -0.461 37.670 38.460 -0.547 0.000 0.981 6 Y HN 0.191 nan 8.280 nan 0.000 0.507 7 F N 0.456 120.392 119.950 -0.023 0.000 2.206 7 F HA -0.135 4.392 4.527 0.000 0.000 0.298 7 F C 2.738 178.473 175.800 -0.109 0.000 1.090 7 F CA 1.650 59.590 58.000 -0.099 0.000 1.323 7 F CB -1.156 37.861 39.000 0.029 0.000 1.028 7 F HN 0.100 nan 8.300 nan 0.000 0.492 8 Q N 0.738 120.597 119.800 0.098 0.000 2.096 8 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 8 Q C 1.585 177.564 176.000 -0.035 0.000 0.982 8 Q CA 1.155 56.978 55.803 0.033 0.000 0.850 8 Q CB -0.546 28.215 28.738 0.039 0.000 0.901 8 Q HN 0.395 nan 8.270 nan 0.000 0.422 12 D N 1.861 122.240 120.400 -0.034 0.000 2.123 12 D HA -0.036 4.604 4.640 0.000 0.000 0.196 12 D C 1.910 178.194 176.300 -0.028 0.000 0.992 12 D CA 1.642 55.625 54.000 -0.027 0.000 0.833 12 D CB -0.335 40.448 40.800 -0.029 0.000 0.954 12 D HN 0.339 nan 8.370 nan 0.000 0.455 13 V N 0.807 120.696 119.914 -0.041 0.000 2.358 13 V HA -0.200 3.920 4.120 0.000 0.000 0.246 13 V C 2.436 178.517 176.094 -0.022 0.000 1.047 13 V CA 1.031 63.310 62.300 -0.034 0.000 1.035 13 V CB -0.316 31.477 31.823 -0.049 0.000 0.658 13 V HN 0.195 nan 8.190 nan 0.000 0.452 14 I N -0.060 120.496 120.570 -0.024 0.000 2.142 14 I HA -0.287 3.883 4.170 0.000 0.000 0.240 14 I C 2.589 178.703 176.117 -0.004 0.000 1.078 14 I CA 2.090 63.381 61.300 -0.014 0.000 1.343 14 I CB -0.334 37.655 38.000 -0.019 0.000 1.046 14 I HN 0.343 nan 8.210 nan 0.000 0.405 15 E N 0.707 120.904 120.200 -0.006 0.000 2.150 15 E HA -0.157 4.193 4.350 0.000 0.000 0.193 15 E C 2.228 178.836 176.600 0.013 0.000 0.985 15 E CA 1.114 57.517 56.400 0.005 0.000 0.814 15 E CB -0.144 29.557 29.700 0.001 0.000 0.752 15 E HN 0.517 nan 8.360 nan 0.000 0.466 16 G N 0.400 109.203 108.800 0.005 0.000 2.408 16 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 16 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 16 G C 1.559 176.468 174.900 0.014 0.000 1.150 16 G CA 0.480 45.584 45.100 0.007 0.000 0.776 16 G HN 0.141 nan 8.290 nan 0.000 0.542 17 R N -0.734 119.774 120.500 0.014 0.000 2.092 17 R HA 0.054 4.394 4.340 0.000 0.000 0.231 17 R C 2.411 178.738 176.300 0.046 0.000 1.119 17 R CA 0.816 56.929 56.100 0.023 0.000 0.970 17 R CB -0.412 29.898 30.300 0.016 0.000 0.864 17 R HN 0.342 nan 8.270 nan 0.000 0.440 18 L N 1.585 122.840 121.223 0.053 0.000 2.046 18 L HA -0.160 4.180 4.340 0.000 0.000 0.208 18 L C 1.630 178.579 176.870 0.132 0.000 1.077 18 L CA 1.841 56.742 54.840 0.102 0.000 0.747 18 L CB -0.196 41.909 42.059 0.077 0.000 0.896 18 L HN -0.027 nan 8.230 nan 0.000 0.432 19 K N -0.477 119.968 120.400 0.075 0.000 2.103 19 K HA -0.193 4.127 4.320 0.000 0.000 0.207 19 K C 1.920 178.531 176.600 0.018 0.000 1.048 19 K CA 1.770 58.083 56.287 0.043 0.000 0.930 19 K CB -0.177 32.336 32.500 0.021 0.000 0.716 19 K HN 0.486 nan 8.250 nan 0.000 0.444 20 E N 0.697 120.912 120.200 0.025 0.000 2.204 20 E HA -0.131 4.219 4.350 0.000 0.000 0.194 20 E C 1.704 178.312 176.600 0.015 0.000 0.989 20 E CA 0.727 57.134 56.400 0.012 0.000 0.824 20 E CB -0.011 29.698 29.700 0.016 0.000 0.756 20 E HN 0.270 nan 8.360 nan 0.000 0.477 21 L N -0.708 120.550 121.223 0.059 0.000 2.552 21 L HA 0.094 4.434 4.340 0.000 0.000 0.227 21 L C 1.421 178.250 176.870 -0.068 0.000 1.146 21 L CA 0.542 55.434 54.840 0.088 0.000 0.858 21 L CB 0.084 42.288 42.059 0.242 0.000 0.969 21 L HN 0.304 nan 8.230 nan 0.000 0.451 22 G N -0.738 107.973 108.800 -0.148 0.000 2.154 22 G HA2 -0.227 3.733 3.960 0.000 0.000 0.186 22 G HA3 -0.227 3.733 3.960 0.000 0.000 0.186 22 G C -0.122 174.425 174.900 -0.590 0.000 1.000 22 G CA -0.660 44.204 45.100 -0.393 0.000 0.664 22 G HN 0.145 nan 8.290 nan 0.000 0.513 23 F N 1.297 121.243 119.950 -0.006 0.000 2.532 23 F HA 0.725 5.252 4.527 0.000 0.000 0.321 23 F C 0.717 176.512 175.800 -0.008 0.000 1.089 23 F CA -0.187 57.808 58.000 -0.007 0.000 0.926 23 F CB 2.193 41.188 39.000 -0.008 0.000 1.168 23 F HN 0.174 nan 8.300 nan 0.000 0.459 24 T N 0.125 114.782 114.554 0.171 0.000 2.918 24 T HA 0.690 5.040 4.350 0.000 0.000 0.286 24 T C -0.582 174.176 174.700 0.097 0.000 1.026 24 T CA -0.924 61.237 62.100 0.100 0.000 1.031 24 T CB 1.198 70.098 68.868 0.053 0.000 1.046 24 T HN 0.485 nan 8.240 nan 0.000 0.479 25 L N 3.750 125.007 121.223 0.057 0.000 2.360 25 L HA 0.334 4.674 4.340 0.000 0.000 0.276 25 L C -1.146 175.741 176.870 0.029 0.000 1.121 25 L CA -1.650 53.210 54.840 0.033 0.000 0.845 25 L CB 0.075 42.143 42.059 0.014 0.000 1.143 25 L HN 0.646 nan 8.230 nan 0.000 0.452 33 A N 0.239 122.944 122.820 -0.192 0.000 2.536 33 A HA 0.719 5.039 4.320 0.000 0.000 0.293 33 A C -0.022 177.482 177.584 -0.133 0.000 1.119 33 A CA -0.083 51.839 52.037 -0.192 0.000 0.654 33 A CB -0.007 18.751 19.000 -0.404 0.000 1.291 33 A HN 0.933 nan 8.150 nan 0.000 0.439 34 N N -1.049 117.640 118.700 -0.018 0.000 2.515 34 N HA 0.115 4.855 4.740 0.000 0.000 0.185 34 N C -0.204 175.379 175.510 0.122 0.000 1.109 34 N CA 1.089 54.168 53.050 0.049 0.000 0.903 34 N CB -0.132 38.404 38.487 0.083 0.000 0.969 34 N HN 0.617 nan 8.380 nan 0.000 0.450 35 Y N -1.111 119.174 120.300 -0.026 0.000 2.509 35 Y HA 0.681 5.231 4.550 0.000 0.000 0.341 35 Y C -0.230 175.642 175.900 -0.047 0.000 1.038 35 Y CA -1.660 56.422 58.100 -0.029 0.000 1.089 35 Y CB 0.792 39.246 38.460 -0.011 0.000 1.241 35 Y HN -0.303 nan 8.280 nan 0.000 0.468 36 V N -0.931 118.952 119.914 -0.052 0.000 3.046 36 V HA 0.561 4.681 4.120 0.000 0.000 0.316 36 V C -2.192 173.833 176.094 -0.115 0.000 1.104 36 V CA -2.434 59.751 62.300 -0.191 0.000 1.006 36 V CB 1.692 33.375 31.823 -0.233 0.000 1.058 36 V HN 0.726 nan 8.190 nan 0.000 0.440 37 P HA 0.066 nan 4.420 nan 0.000 0.222 37 P C -0.163 177.222 177.300 0.141 0.000 1.147 37 P CA 1.328 64.423 63.100 -0.008 0.000 0.790 37 P CB -0.180 31.539 31.700 0.032 0.000 0.780 38 F N -2.641 117.346 119.950 0.060 0.000 2.719 38 F HA 0.659 5.186 4.527 0.000 0.000 0.309 38 F C -1.069 174.777 175.800 0.077 0.000 1.138 38 F CA -1.244 56.803 58.000 0.080 0.000 0.943 38 F CB 0.620 39.655 39.000 0.058 0.000 1.304 38 F HN -0.254 nan 8.300 nan 0.000 0.445 39 T N -0.306 114.463 114.554 0.359 0.000 2.906 39 T HA 0.844 5.194 4.350 0.000 0.000 0.295 39 T C -1.133 173.758 174.700 0.319 0.000 1.075 39 T CA -0.742 61.512 62.100 0.257 0.000 1.005 39 T CB 2.069 71.004 68.868 0.112 0.000 1.136 39 T HN 0.799 nan 8.240 nan 0.000 0.498 40 I N 1.609 122.319 120.570 0.234 0.000 2.465 40 I HA 0.572 4.742 4.170 0.000 0.000 0.291 40 I C -0.242 175.960 176.117 0.141 0.000 1.014 40 I CA -0.784 60.632 61.300 0.193 0.000 1.093 40 I CB 2.175 40.262 38.000 0.145 0.000 1.267 40 I HN 0.739 nan 8.210 nan 0.000 0.431 41 S N 4.258 120.053 115.700 0.158 0.000 2.707 41 S HA 0.714 5.184 4.470 0.000 0.000 0.303 41 S C 0.261 174.920 174.600 0.099 0.000 1.132 41 S CA 0.328 58.593 58.200 0.107 0.000 1.046 41 S CB 0.915 64.167 63.200 0.088 0.000 1.004 41 S HN 1.121 nan 8.310 nan 0.000 0.483 42 G N 5.182 114.020 108.800 0.065 0.000 2.596 42 G HA2 -0.344 3.616 3.960 0.000 0.000 0.304 42 G HA3 -0.344 3.616 3.960 0.000 0.000 0.304 42 G C 0.277 175.204 174.900 0.045 0.000 1.189 42 G CA 0.620 45.749 45.100 0.050 0.000 0.986 42 G HN 1.299 nan 8.290 nan 0.000 0.548 43 N N 0.836 119.560 118.700 0.039 0.000 2.273 43 N HA 0.341 5.081 4.740 0.000 0.000 0.231 43 N C 0.171 175.693 175.510 0.019 0.000 1.134 43 N CA 0.013 53.075 53.050 0.021 0.000 0.856 43 N CB 0.101 38.592 38.487 0.007 0.000 1.068 43 N HN 0.611 nan 8.380 nan 0.000 0.510 44 L N 0.831 122.086 121.223 0.053 0.000 2.296 44 L HA 0.458 4.798 4.340 0.000 0.000 0.286 44 L C -0.860 176.064 176.870 0.088 0.000 1.023 44 L CA -1.213 53.650 54.840 0.037 0.000 0.812 44 L CB 1.832 43.940 42.059 0.082 0.000 1.223 44 L HN 0.055 nan 8.230 nan 0.000 0.421 45 L N 4.071 125.291 121.223 -0.004 0.000 2.287 45 L HA 0.408 4.748 4.340 0.000 0.000 0.287 45 L C -1.243 175.614 176.870 -0.021 0.000 1.022 45 L CA 0.028 54.896 54.840 0.046 0.000 0.814 45 L CB 0.879 42.911 42.059 -0.044 0.000 1.217 45 L HN 0.263 nan 8.230 nan 0.000 0.420 46 Y N 4.580 124.930 120.300 0.083 0.000 2.385 46 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 46 Y C -0.051 175.930 175.900 0.136 0.000 0.965 46 Y CA -0.546 57.608 58.100 0.090 0.000 1.180 46 Y CB 1.512 40.025 38.460 0.088 0.000 1.139 46 Y HN 0.325 nan 8.280 nan 0.000 0.502 47 V N 3.594 123.621 119.914 0.187 0.000 2.407 47 V HA 0.237 4.357 4.120 0.000 0.000 0.278 47 V C 0.228 176.437 176.094 0.190 0.000 1.037 47 V CA -0.873 61.543 62.300 0.193 0.000 0.900 47 V CB 1.335 33.215 31.823 0.095 0.000 0.983 47 V HN 0.785 nan 8.190 nan 0.000 0.459 48 S N 3.027 118.852 115.700 0.208 0.000 2.566 48 S HA 0.218 4.689 4.470 0.000 0.000 0.280 48 S C 0.959 175.661 174.600 0.170 0.000 1.343 48 S CA 0.085 58.401 58.200 0.193 0.000 1.036 48 S CB 0.640 63.966 63.200 0.209 0.000 0.866 48 S HN 1.153 nan 8.310 nan 0.000 0.526 49 G N 2.327 111.237 108.800 0.183 0.000 2.150 49 G HA2 0.124 4.084 3.960 0.000 0.000 0.250 49 G HA3 0.124 4.084 3.960 0.000 0.000 0.250 49 G C -0.268 174.725 174.900 0.156 0.000 1.179 49 G CA -0.250 44.966 45.100 0.193 0.000 0.934 49 G HN 0.489 nan 8.290 nan 0.000 0.453 50 Q N 1.275 121.148 119.800 0.120 0.000 2.245 50 Q HA 0.471 4.811 4.340 0.000 0.000 0.256 50 Q C 0.313 176.361 176.000 0.081 0.000 0.942 50 Q CA -0.462 55.392 55.803 0.086 0.000 0.896 50 Q CB 2.323 31.088 28.738 0.045 0.000 1.272 50 Q HN 0.482 nan 8.270 nan 0.000 0.442 51 L N 2.689 123.953 121.223 0.068 0.000 2.400 51 L HA 0.558 4.898 4.340 0.000 0.000 0.264 51 L C -1.966 174.919 176.870 0.024 0.000 1.061 51 L CA -2.021 52.856 54.840 0.061 0.000 0.799 51 L CB 0.798 42.898 42.059 0.068 0.000 1.240 51 L HN 0.373 nan 8.230 nan 0.000 0.461 55 S N 2.553 118.263 115.700 0.016 0.000 3.549 55 S HA -0.237 4.233 4.470 0.000 0.000 0.366 55 S C 1.021 175.616 174.600 -0.009 0.000 1.012 55 S CA 1.559 59.762 58.200 0.004 0.000 1.141 55 S CB -1.599 61.604 63.200 0.005 0.000 0.910 55 S HN 1.439 nan 8.310 nan 0.000 0.471 56 G N -0.731 108.059 108.800 -0.017 0.000 2.168 56 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 56 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 56 G C -0.092 174.776 174.900 -0.054 0.000 0.977 56 G CA 0.895 45.974 45.100 -0.036 0.000 0.659 56 G HN 0.558 nan 8.290 nan 0.000 0.533 57 K N 0.093 120.468 120.400 -0.042 0.000 2.267 57 K HA 0.580 4.900 4.320 0.000 0.000 0.246 57 K C 0.454 177.026 176.600 -0.046 0.000 0.954 57 K CA -1.246 55.012 56.287 -0.047 0.000 0.824 57 K CB 1.459 33.946 32.500 -0.022 0.000 1.167 57 K HN 0.054 nan 8.250 nan 0.000 0.431 58 I N 2.566 123.103 120.570 -0.054 0.000 2.494 58 I HA -0.020 4.150 4.170 0.000 0.000 0.289 58 I C 1.357 177.476 176.117 0.005 0.000 1.106 58 I CA 0.275 61.561 61.300 -0.023 0.000 1.369 58 I CB 0.101 38.101 38.000 0.001 0.000 1.410 58 I HN 0.693 nan 8.210 nan 0.000 0.523 59 A N 6.963 129.790 122.820 0.012 0.000 2.072 59 A HA 0.189 4.509 4.320 0.000 0.000 0.216 59 A C 0.790 178.387 177.584 0.022 0.000 1.156 59 A CA 0.540 52.589 52.037 0.020 0.000 0.701 59 A CB 0.320 19.339 19.000 0.031 0.000 0.816 59 A HN 0.461 nan 8.150 nan 0.000 0.458 60 V N 1.030 120.958 119.914 0.023 0.000 2.569 60 V HA 0.505 4.625 4.120 0.000 0.000 0.301 60 V C -0.395 175.712 176.094 0.022 0.000 1.044 60 V CA -0.096 62.215 62.300 0.018 0.000 0.874 60 V CB 1.468 33.300 31.823 0.015 0.000 1.002 60 V HN 0.444 nan 8.190 nan 0.000 0.424 61 T N 0.640 115.205 114.554 0.018 0.000 2.916 61 T HA 0.958 5.308 4.350 0.000 0.000 0.292 61 T C 0.088 174.792 174.700 0.006 0.000 1.055 61 T CA -0.099 62.015 62.100 0.024 0.000 1.009 61 T CB 1.951 70.841 68.868 0.036 0.000 1.118 61 T HN 2.105 nan 8.240 nan 0.000 0.497 62 G N 0.577 109.382 108.800 0.007 0.000 2.631 62 G HA2 0.038 3.998 3.960 0.000 0.000 0.504 62 G HA3 0.038 3.998 3.960 0.000 0.000 0.504 62 G C -1.130 173.754 174.900 -0.027 0.000 1.306 62 G CA -0.722 44.373 45.100 -0.008 0.000 0.897 62 G HN 1.005 nan 8.290 nan 0.000 0.520 63 L N 0.179 121.378 121.223 -0.039 0.000 2.292 63 L HA 0.477 4.817 4.340 0.000 0.000 0.284 63 L C 1.002 177.793 176.870 -0.133 0.000 1.065 63 L CA -1.107 53.696 54.840 -0.060 0.000 0.806 63 L CB 1.402 43.441 42.059 -0.033 0.000 1.175 63 L HN 0.486 nan 8.230 nan 0.000 0.431 64 V N 2.833 122.608 119.914 -0.231 0.000 2.585 64 V HA 0.249 4.369 4.120 0.000 0.000 0.296 64 V C 1.212 176.978 176.094 -0.547 0.000 1.035 64 V CA 0.986 62.984 62.300 -0.502 0.000 1.084 64 V CB 0.485 31.824 31.823 -0.806 0.000 0.953 64 V HN 1.133 nan 8.190 nan 0.000 0.483 65 G N 3.909 112.456 108.800 -0.421 0.000 2.175 65 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 65 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 65 G C 0.867 175.740 174.900 -0.044 0.000 0.982 65 G CA 0.732 45.750 45.100 -0.137 0.000 0.641 65 G HN 0.747 nan 8.290 nan 0.000 0.527 66 R N -0.940 119.518 120.500 -0.070 0.000 3.275 66 R HA 0.182 4.522 4.340 0.000 0.000 0.154 66 R C 1.236 177.514 176.300 -0.037 0.000 0.843 66 R CA 0.659 56.740 56.100 -0.032 0.000 1.027 66 R CB -0.073 30.216 30.300 -0.019 0.000 1.423 66 R HN 0.146 nan 8.270 nan 0.000 0.530 67 D N 0.084 120.454 120.400 -0.049 0.000 2.301 67 D HA 0.131 4.771 4.640 0.000 0.000 0.206 67 D C -0.096 176.175 176.300 -0.048 0.000 0.979 67 D CA 0.636 54.613 54.000 -0.038 0.000 0.874 67 D CB 1.280 42.062 40.800 -0.030 0.000 0.968 67 D HN -0.030 nan 8.370 nan 0.000 0.510 68 V N 2.182 122.047 119.914 -0.081 0.000 2.841 68 V HA 0.152 4.272 4.120 0.000 0.000 0.310 68 V C -0.662 175.356 176.094 -0.127 0.000 1.090 68 V CA -0.983 61.264 62.300 -0.088 0.000 0.930 68 V CB 2.609 34.377 31.823 -0.093 0.000 1.014 68 V HN 0.017 nan 8.190 nan 0.000 0.425 69 D N 3.063 123.411 120.400 -0.086 0.000 2.466 69 D HA 0.335 4.975 4.640 0.000 0.000 0.262 69 D C 1.088 177.340 176.300 -0.080 0.000 1.177 69 D CA -0.501 53.452 54.000 -0.078 0.000 1.035 69 D CB 1.107 41.893 40.800 -0.024 0.000 1.105 69 D HN 0.099 nan 8.370 nan 0.000 0.551 70 V N 0.242 120.143 119.914 -0.022 0.000 2.295 70 V HA -0.209 3.911 4.120 0.000 0.000 0.246 70 V C 2.532 178.633 176.094 0.012 0.000 1.049 70 V CA 2.577 64.890 62.300 0.023 0.000 1.024 70 V CB -1.226 30.660 31.823 0.104 0.000 0.648 70 V HN 0.765 nan 8.190 nan 0.000 0.447 71 A N -0.343 122.485 122.820 0.012 0.000 1.908 71 A HA -0.231 4.089 4.320 0.000 0.000 0.218 71 A C 2.489 180.080 177.584 0.011 0.000 1.181 71 A CA 2.421 54.467 52.037 0.014 0.000 0.627 71 A CB -0.743 18.265 19.000 0.014 0.000 0.818 71 A HN 0.517 nan 8.150 nan 0.000 0.445 72 S N -0.269 115.430 115.700 -0.002 0.000 2.368 72 S HA 0.001 4.471 4.470 0.000 0.000 0.224 72 S C 2.291 176.888 174.600 -0.005 0.000 1.029 72 S CA 1.104 59.303 58.200 -0.002 0.000 0.988 72 S CB -0.443 62.749 63.200 -0.014 0.000 0.838 72 S HN 0.803 nan 8.310 nan 0.000 0.462 73 A N 1.302 124.107 122.820 -0.026 0.000 1.933 73 A HA -0.156 4.164 4.320 0.000 0.000 0.218 73 A C 2.079 179.665 177.584 0.004 0.000 1.175 73 A CA 1.303 53.324 52.037 -0.026 0.000 0.628 73 A CB -0.574 18.386 19.000 -0.067 0.000 0.814 73 A HN 0.528 nan 8.150 nan 0.000 0.444 74 Q N -1.126 118.682 119.800 0.014 0.000 2.084 74 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 74 Q C 2.322 178.341 176.000 0.032 0.000 0.978 74 Q CA 1.710 57.527 55.803 0.023 0.000 0.844 74 Q CB -0.165 28.589 28.738 0.027 0.000 0.898 74 Q HN 0.608 nan 8.270 nan 0.000 0.426 75 R N 0.894 121.422 120.500 0.047 0.000 2.096 75 R HA -0.109 4.231 4.340 0.000 0.000 0.235 75 R C 1.970 178.302 176.300 0.053 0.000 1.127 75 R CA 1.547 57.695 56.100 0.080 0.000 0.968 75 R CB -0.637 29.715 30.300 0.087 0.000 0.861 75 R HN 0.233 nan 8.270 nan 0.000 0.440 76 A N 0.471 123.308 122.820 0.029 0.000 1.883 76 A HA -0.123 4.197 4.320 0.000 0.000 0.217 76 A C 2.428 180.009 177.584 -0.005 0.000 1.186 76 A CA 2.018 54.065 52.037 0.017 0.000 0.624 76 A CB -1.230 17.778 19.000 0.014 0.000 0.822 76 A HN 0.525 nan 8.150 nan 0.000 0.444 77 A N -0.413 122.403 122.820 -0.007 0.000 1.902 77 A HA -0.180 4.140 4.320 0.000 0.000 0.217 77 A C 1.904 179.443 177.584 -0.075 0.000 1.181 77 A CA 1.702 53.722 52.037 -0.028 0.000 0.623 77 A CB -0.584 18.408 19.000 -0.013 0.000 0.818 77 A HN 0.652 nan 8.150 nan 0.000 0.443 78 E N -0.193 119.955 120.200 -0.086 0.000 2.058 78 E HA -0.200 4.150 4.350 0.000 0.000 0.194 78 E C 1.952 178.341 176.600 -0.351 0.000 0.997 78 E CA 1.388 57.656 56.400 -0.221 0.000 0.801 78 E CB -0.332 29.267 29.700 -0.168 0.000 0.746 78 E HN 0.635 nan 8.360 nan 0.000 0.450 79 L N 0.343 121.441 121.223 -0.209 0.000 2.046 79 L HA -0.228 4.112 4.340 0.000 0.000 0.208 79 L C 2.656 179.452 176.870 -0.124 0.000 1.077 79 L CA 0.764 55.508 54.840 -0.161 0.000 0.747 79 L CB -0.406 41.642 42.059 -0.018 0.000 0.896 79 L HN 0.333 nan 8.230 nan 0.000 0.432 80 C N -0.237 119.013 119.300 -0.084 0.000 2.413 80 C HA -0.216 4.244 4.460 0.000 0.000 0.276 80 C C 3.151 178.086 174.990 -0.092 0.000 1.236 80 C CA 0.806 59.789 59.018 -0.058 0.000 1.735 80 C CB -1.177 26.544 27.740 -0.032 0.000 2.031 80 C HN 0.635 nan 8.230 nan 0.000 0.474 81 A N 0.189 122.926 122.820 -0.138 0.000 1.902 81 A HA -0.104 4.216 4.320 0.000 0.000 0.217 81 A C 2.291 179.773 177.584 -0.170 0.000 1.181 81 A CA 2.159 54.100 52.037 -0.159 0.000 0.623 81 A CB -0.749 18.144 19.000 -0.178 0.000 0.818 81 A HN 0.382 nan 8.150 nan 0.000 0.443 82 V N 1.087 120.862 119.914 -0.233 0.000 2.343 82 V HA -0.274 3.846 4.120 0.000 0.000 0.247 82 V C 2.278 178.311 176.094 -0.101 0.000 1.051 82 V CA 2.107 64.287 62.300 -0.201 0.000 1.036 82 V CB -0.898 30.751 31.823 -0.290 0.000 0.654 82 V HN 0.587 nan 8.190 nan 0.000 0.451 83 N N -0.038 118.614 118.700 -0.080 0.000 2.188 83 N HA -0.054 4.686 4.740 0.000 0.000 0.184 83 N C 1.863 177.359 175.510 -0.023 0.000 1.018 83 N CA 1.483 54.513 53.050 -0.034 0.000 0.858 83 N CB -0.113 38.364 38.487 -0.017 0.000 0.989 83 N HN 0.428 nan 8.380 nan 0.000 0.426 84 I N 1.460 122.004 120.570 -0.042 0.000 2.163 84 I HA -0.269 3.901 4.170 0.000 0.000 0.243 84 I C 2.188 178.273 176.117 -0.054 0.000 1.085 84 I CA 1.053 62.330 61.300 -0.039 0.000 1.347 84 I CB -0.224 37.734 38.000 -0.069 0.000 1.044 84 I HN 0.068 nan 8.210 nan 0.000 0.408 85 L N 0.271 121.452 121.223 -0.070 0.000 2.141 85 L HA -0.178 4.162 4.340 0.000 0.000 0.209 85 L C 2.797 179.633 176.870 -0.056 0.000 1.094 85 L CA 1.141 55.938 54.840 -0.071 0.000 0.763 85 L CB -0.676 41.339 42.059 -0.073 0.000 0.908 85 L HN 0.246 nan 8.230 nan 0.000 0.437 86 A N -0.705 122.093 122.820 -0.037 0.000 1.933 86 A HA -0.195 4.125 4.320 0.000 0.000 0.218 86 A C 2.264 179.841 177.584 -0.011 0.000 1.175 86 A CA 1.176 53.203 52.037 -0.018 0.000 0.628 86 A CB -0.277 18.722 19.000 -0.002 0.000 0.814 86 A HN 0.369 nan 8.150 nan 0.000 0.444 87 Q N -0.236 119.565 119.800 0.002 0.000 2.079 87 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 87 Q C 2.342 178.233 176.000 -0.182 0.000 0.974 87 Q CA 1.560 57.382 55.803 0.031 0.000 0.840 87 Q CB -0.856 27.963 28.738 0.135 0.000 0.898 87 Q HN 0.488 nan 8.270 nan 0.000 0.430 88 V N 1.657 121.468 119.914 -0.171 0.000 2.343 88 V HA -0.261 3.859 4.120 0.000 0.000 0.247 88 V C 2.480 178.441 176.094 -0.222 0.000 1.051 88 V CA 2.011 64.170 62.300 -0.236 0.000 1.036 88 V CB -0.580 31.152 31.823 -0.151 0.000 0.654 88 V HN 0.356 nan 8.190 nan 0.000 0.451 89 K N 0.362 120.680 120.400 -0.137 0.000 2.026 89 K HA -0.196 4.124 4.320 0.000 0.000 0.208 89 K C 2.241 178.777 176.600 -0.108 0.000 1.048 89 K CA 1.617 57.844 56.287 -0.099 0.000 0.929 89 K CB -0.395 32.073 32.500 -0.054 0.000 0.713 89 K HN 0.403 nan 8.250 nan 0.000 0.439 90 A N 1.237 123.998 122.820 -0.098 0.000 1.873 90 A HA -0.186 4.134 4.320 0.000 0.000 0.218 90 A C 2.393 179.884 177.584 -0.155 0.000 1.193 90 A CA 2.245 54.256 52.037 -0.043 0.000 0.629 90 A CB -1.126 17.940 19.000 0.109 0.000 0.826 90 A HN 0.525 nan 8.150 nan 0.000 0.447 91 A N -0.675 121.789 122.820 -0.593 0.000 1.986 91 A HA -0.038 4.282 4.320 0.000 0.000 0.220 91 A C 1.822 179.231 177.584 -0.290 0.000 1.171 91 A CA 1.563 53.108 52.037 -0.821 0.000 0.640 91 A CB -0.516 17.716 19.000 -1.279 0.000 0.811 91 A HN 0.499 nan 8.150 nan 0.000 0.451 92 L N -1.209 119.882 121.223 -0.220 0.000 2.685 92 L HA 0.145 4.485 4.340 0.000 0.000 0.233 92 L C -0.155 176.670 176.870 -0.075 0.000 1.173 92 L CA -0.117 54.647 54.840 -0.127 0.000 0.961 92 L CB -0.784 41.203 42.059 -0.121 0.000 1.217 92 L HN 0.475 nan 8.230 nan 0.000 0.478 93 N N 0.981 119.648 118.700 -0.055 0.000 2.716 93 N HA -0.249 4.491 4.740 0.000 0.000 0.250 93 N C 1.044 176.542 175.510 -0.020 0.000 1.033 93 N CA 0.495 53.533 53.050 -0.020 0.000 0.727 93 N CB -0.908 37.573 38.487 -0.010 0.000 0.950 93 N HN 0.647 nan 8.380 nan 0.000 0.541 94 G N -0.797 107.986 108.800 -0.029 0.000 2.213 94 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 94 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 94 G C -0.340 174.546 174.900 -0.022 0.000 0.991 94 G CA 0.194 45.282 45.100 -0.020 0.000 0.629 94 G HN 0.545 nan 8.290 nan 0.000 0.517 95 D N 0.766 121.146 120.400 -0.032 0.000 2.493 95 D HA 0.526 5.166 4.640 0.000 0.000 0.235 95 D C 1.702 177.980 176.300 -0.036 0.000 1.117 95 D CA -0.578 53.407 54.000 -0.024 0.000 0.930 95 D CB 0.059 40.843 40.800 -0.026 0.000 1.010 95 D HN 0.176 nan 8.370 nan 0.000 0.514 96 L N 1.807 123.012 121.223 -0.030 0.000 2.465 96 L HA -0.088 4.252 4.340 0.000 0.000 0.224 96 L C 2.258 179.117 176.870 -0.019 0.000 1.145 96 L CA 0.697 55.515 54.840 -0.036 0.000 0.834 96 L CB -0.225 41.814 42.059 -0.033 0.000 0.944 96 L HN 0.339 nan 8.230 nan 0.000 0.451 97 S N -0.691 115.012 115.700 0.006 0.000 2.507 97 S HA -0.137 4.333 4.470 0.000 0.000 0.235 97 S C 1.714 176.331 174.600 0.028 0.000 0.988 97 S CA 0.572 58.801 58.200 0.048 0.000 0.944 97 S CB -0.210 63.076 63.200 0.144 0.000 0.762 97 S HN 0.409 nan 8.310 nan 0.000 0.526 98 K N 0.489 120.870 120.400 -0.030 0.000 2.486 98 K HA 0.235 4.555 4.320 0.000 0.000 0.194 98 K C 0.034 176.605 176.600 -0.049 0.000 1.033 98 K CA 0.101 56.349 56.287 -0.065 0.000 1.004 98 K CB -0.206 32.238 32.500 -0.093 0.000 0.798 98 K HN 0.501 nan 8.250 nan 0.000 0.495 99 I N 1.770 122.318 120.570 -0.037 0.000 2.587 99 I HA -0.062 4.108 4.170 0.000 0.000 0.284 99 I C 1.403 177.512 176.117 -0.013 0.000 1.134 99 I CA 0.254 61.533 61.300 -0.035 0.000 1.410 99 I CB 0.673 38.651 38.000 -0.036 0.000 1.392 99 I HN 0.072 nan 8.210 nan 0.000 0.545 100 R N 3.747 124.238 120.500 -0.015 0.000 2.105 100 R HA 0.182 4.522 4.340 0.000 0.000 0.214 100 R C 0.340 176.641 176.300 0.002 0.000 1.091 100 R CA 0.224 56.324 56.100 0.001 0.000 1.007 100 R CB 0.198 30.497 30.300 -0.002 0.000 0.912 100 R HN 0.436 nan 8.270 nan 0.000 0.450 101 R N 0.073 120.568 120.500 -0.009 0.000 2.563 101 R HA 0.176 4.516 4.340 0.000 0.000 0.262 101 R C -1.860 174.431 176.300 -0.016 0.000 1.128 101 R CA -0.355 55.743 56.100 -0.003 0.000 0.969 101 R CB 1.427 31.726 30.300 -0.001 0.000 1.251 101 R HN -0.137 nan 8.270 nan 0.000 0.442 102 V N 7.121 127.035 119.914 -0.001 0.000 2.405 102 V HA 0.124 4.244 4.120 0.000 0.000 0.264 102 V C 1.410 177.514 176.094 0.017 0.000 1.048 102 V CA -0.293 61.997 62.300 -0.017 0.000 0.966 102 V CB 0.710 32.516 31.823 -0.028 0.000 1.015 102 V HN 0.712 nan 8.190 nan 0.000 0.477 103 I N 3.206 123.760 120.570 -0.027 0.000 2.277 103 I HA 0.091 4.261 4.170 0.000 0.000 0.243 103 I C 0.991 177.112 176.117 0.007 0.000 1.094 103 I CA 1.196 62.485 61.300 -0.018 0.000 1.393 103 I CB -0.263 37.700 38.000 -0.061 0.000 1.078 103 I HN 0.585 nan 8.210 nan 0.000 0.417 104 K N 0.411 120.793 120.400 -0.029 0.000 2.561 104 K HA 0.530 4.850 4.320 0.000 0.000 0.254 104 K C -1.753 174.801 176.600 -0.078 0.000 0.942 104 K CA -0.255 56.021 56.287 -0.018 0.000 0.818 104 K CB 1.452 33.931 32.500 -0.034 0.000 1.306 104 K HN -0.039 nan 8.250 nan 0.000 0.435 105 L N 3.575 124.755 121.223 -0.073 0.000 2.329 105 L HA 0.540 4.880 4.340 0.000 0.000 0.279 105 L C -0.621 176.167 176.870 -0.136 0.000 1.014 105 L CA -1.034 53.718 54.840 -0.147 0.000 0.814 105 L CB 2.014 43.933 42.059 -0.233 0.000 1.257 105 L HN 0.680 nan 8.230 nan 0.000 0.424 106 N N 1.415 119.981 118.700 -0.223 0.000 2.444 106 N HA 0.461 5.201 4.740 0.000 0.000 0.262 106 N C -0.204 174.852 175.510 -0.757 0.000 0.974 106 N CA -0.280 52.515 53.050 -0.425 0.000 0.933 106 N CB 1.756 40.012 38.487 -0.385 0.000 1.137 106 N HN 0.734 nan 8.380 nan 0.000 0.498 107 G N 1.812 110.259 108.800 -0.589 0.000 2.415 107 G HA2 0.478 4.438 3.960 0.000 0.000 0.317 107 G HA3 0.478 4.438 3.960 0.000 0.000 0.317 107 G C -1.020 173.651 174.900 -0.381 0.000 1.152 107 G CA -0.337 44.512 45.100 -0.419 0.000 0.956 107 G HN 0.370 nan 8.290 nan 0.000 0.458 108 F N 2.249 122.227 119.950 0.047 0.000 2.388 108 F HA 0.457 4.984 4.527 0.000 0.000 0.358 108 F C 0.102 175.935 175.800 0.055 0.000 1.122 108 F CA -1.177 56.853 58.000 0.051 0.000 1.056 108 F CB 2.163 41.188 39.000 0.041 0.000 1.155 108 F HN 0.146 nan 8.300 nan 0.000 0.461 109 V N 3.198 123.252 119.914 0.233 0.000 2.378 109 V HA 0.636 4.756 4.120 0.000 0.000 0.288 109 V C 0.192 176.371 176.094 0.142 0.000 1.016 109 V CA -1.269 61.130 62.300 0.165 0.000 0.840 109 V CB 1.218 33.153 31.823 0.186 0.000 0.994 109 V HN 0.898 nan 8.190 nan 0.000 0.431 110 A N 4.226 127.099 122.820 0.089 0.000 2.484 110 A HA 0.595 4.915 4.320 0.000 0.000 0.268 110 A C 0.452 178.057 177.584 0.034 0.000 1.114 110 A CA 0.215 52.286 52.037 0.057 0.000 0.780 110 A CB -0.041 18.978 19.000 0.031 0.000 1.061 110 A HN 0.787 nan 8.150 nan 0.000 0.505 111 S N 0.868 116.613 115.700 0.075 0.000 2.536 111 S HA 0.565 5.035 4.470 0.000 0.000 0.287 111 S C 0.041 174.700 174.600 0.100 0.000 1.101 111 S CA -0.493 57.776 58.200 0.115 0.000 0.950 111 S CB 1.656 65.028 63.200 0.287 0.000 1.056 111 S HN 1.329 nan 8.310 nan 0.000 0.481 112 V N 0.843 120.816 119.914 0.098 0.000 3.051 112 V HA 0.346 4.466 4.120 0.000 0.000 0.306 112 V C -2.183 173.995 176.094 0.140 0.000 1.083 112 V CA -1.305 61.055 62.300 0.099 0.000 1.104 112 V CB -0.060 31.810 31.823 0.077 0.000 1.027 112 V HN 0.630 nan 8.190 nan 0.000 0.483 113 P HA -0.001 nan 4.420 nan 0.000 0.226 113 P C 0.974 178.322 177.300 0.080 0.000 1.153 113 P CA 0.940 64.089 63.100 0.080 0.000 0.777 113 P CB 0.177 31.909 31.700 0.052 0.000 0.794 114 E N -1.758 118.500 120.200 0.096 0.000 2.435 114 E HA 0.025 4.375 4.350 0.000 0.000 0.195 114 E C 0.221 176.890 176.600 0.114 0.000 1.029 114 E CA 0.054 56.506 56.400 0.086 0.000 0.865 114 E CB -0.545 29.203 29.700 0.081 0.000 0.833 114 E HN 0.228 nan 8.360 nan 0.000 0.510 115 F N 1.001 120.968 119.950 0.029 0.000 2.424 115 F HA 0.220 4.747 4.527 0.000 0.000 0.356 115 F C 0.609 176.438 175.800 0.047 0.000 1.110 115 F CA -0.978 57.042 58.000 0.034 0.000 1.161 115 F CB 0.897 39.916 39.000 0.031 0.000 1.115 115 F HN -0.159 nan 8.300 nan 0.000 0.507 116 V N 2.043 121.450 119.914 -0.846 0.000 3.070 116 V HA 0.400 4.521 4.120 0.000 0.000 0.355 116 V C -0.202 175.595 176.094 -0.494 0.000 1.400 116 V CA -0.173 61.834 62.300 -0.489 0.000 1.170 116 V CB -0.110 31.593 31.823 -0.201 0.000 1.169 116 V HN 0.780 nan 8.190 nan 0.000 0.554 117 E N 0.303 119.850 120.200 -1.088 0.000 2.815 117 E HA 0.214 4.564 4.350 0.000 0.000 0.211 117 E C 0.721 177.188 176.600 -0.222 0.000 1.004 117 E CA -0.251 55.837 56.400 -0.520 0.000 1.173 117 E CB 0.997 30.465 29.700 -0.387 0.000 1.163 117 E HN 0.549 nan 8.360 nan 0.000 0.449 118 Q N 0.247 120.034 119.800 -0.021 0.000 2.170 118 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 118 Q C 2.033 178.113 176.000 0.133 0.000 0.976 118 Q CA 1.521 57.442 55.803 0.196 0.000 0.858 118 Q CB -0.302 28.551 28.738 0.192 0.000 0.907 118 Q HN 0.543 nan 8.270 nan 0.000 0.433 119 H N -0.141 118.936 119.070 0.012 0.000 2.353 119 H HA -0.082 4.474 4.556 0.000 0.000 0.300 119 H C 1.761 177.108 175.328 0.031 0.000 1.090 119 H CA 1.284 57.339 56.048 0.012 0.000 1.327 119 H CB -0.685 29.069 29.762 -0.012 0.000 1.383 119 H HN 0.271 nan 8.280 nan 0.000 0.508 120 L N 0.616 121.513 121.223 -0.542 0.000 2.109 120 L HA -0.087 4.253 4.340 0.000 0.000 0.207 120 L C 2.934 179.761 176.870 -0.072 0.000 1.086 120 L CA 0.654 55.322 54.840 -0.287 0.000 0.760 120 L CB -0.332 41.535 42.059 -0.320 0.000 0.910 120 L HN 0.086 nan 8.230 nan 0.000 0.437 121 V N 0.237 120.152 119.914 0.002 0.000 2.261 121 V HA -0.278 3.842 4.120 0.000 0.000 0.246 121 V C 2.368 178.482 176.094 0.032 0.000 1.047 121 V CA 1.508 63.841 62.300 0.056 0.000 1.015 121 V CB -0.339 31.559 31.823 0.125 0.000 0.642 121 V HN 0.299 nan 8.190 nan 0.000 0.446 122 I N 0.764 121.356 120.570 0.036 0.000 2.676 122 I HA -0.103 4.067 4.170 0.000 0.000 0.259 122 I C 2.125 178.261 176.117 0.032 0.000 1.194 122 I CA 0.951 62.267 61.300 0.026 0.000 1.473 122 I CB -1.648 36.367 38.000 0.025 0.000 1.096 122 I HN 0.379 nan 8.210 nan 0.000 0.443 123 N N 1.692 120.409 118.700 0.028 0.000 2.205 123 N HA -0.145 4.595 4.740 0.000 0.000 0.186 123 N C 2.056 177.582 175.510 0.026 0.000 1.015 123 N CA 1.400 54.468 53.050 0.030 0.000 0.862 123 N CB -0.637 37.857 38.487 0.011 0.000 0.986 123 N HN 0.426 nan 8.380 nan 0.000 0.429 124 G N 0.601 109.411 108.800 0.016 0.000 2.476 124 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 124 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 124 G C 1.647 176.542 174.900 -0.008 0.000 1.164 124 G CA 1.442 46.549 45.100 0.012 0.000 0.768 124 G HN 0.480 nan 8.290 nan 0.000 0.560 125 A N 0.445 123.254 122.820 -0.019 0.000 1.873 125 A HA 0.079 4.399 4.320 0.000 0.000 0.215 125 A C 2.733 180.311 177.584 -0.010 0.000 1.186 125 A CA 2.208 54.214 52.037 -0.051 0.000 0.616 125 A CB -0.648 18.308 19.000 -0.073 0.000 0.823 125 A HN 0.323 nan 8.150 nan 0.000 0.442 126 S N 0.850 116.594 115.700 0.073 0.000 2.368 126 S HA -0.160 4.310 4.470 0.000 0.000 0.225 126 S C 1.882 176.572 174.600 0.149 0.000 1.030 126 S CA 1.418 59.759 58.200 0.235 0.000 0.999 126 S CB -0.485 62.877 63.200 0.270 0.000 0.844 126 S HN 0.652 nan 8.310 nan 0.000 0.459 127 N N 1.702 120.444 118.700 0.071 0.000 2.120 127 N HA -0.027 4.713 4.740 0.000 0.000 0.188 127 N C 1.728 177.261 175.510 0.039 0.000 1.024 127 N CA 0.720 53.798 53.050 0.047 0.000 0.852 127 N CB -0.674 37.834 38.487 0.035 0.000 1.003 127 N HN 0.340 nan 8.380 nan 0.000 0.424 128 L N 0.784 122.019 121.223 0.020 0.000 2.017 128 L HA -0.073 4.267 4.340 0.000 0.000 0.208 128 L C 2.015 178.882 176.870 -0.006 0.000 1.073 128 L CA 1.166 56.004 54.840 -0.003 0.000 0.745 128 L CB -0.222 41.796 42.059 -0.069 0.000 0.894 128 L HN 0.045 nan 8.230 nan 0.000 0.432 129 I N -0.125 120.440 120.570 -0.009 0.000 2.179 129 I HA -0.288 3.882 4.170 0.000 0.000 0.242 129 I C 2.722 178.862 176.117 0.037 0.000 1.088 129 I CA 1.222 62.516 61.300 -0.010 0.000 1.357 129 I CB -0.538 37.425 38.000 -0.062 0.000 1.051 129 I HN 0.360 nan 8.210 nan 0.000 0.409 130 A N 0.080 122.949 122.820 0.081 0.000 1.933 130 A HA -0.192 4.128 4.320 0.000 0.000 0.218 130 A C 2.363 179.967 177.584 0.033 0.000 1.175 130 A CA 2.332 54.406 52.037 0.062 0.000 0.628 130 A CB -1.043 17.988 19.000 0.052 0.000 0.814 130 A HN 0.389 nan 8.150 nan 0.000 0.444 131 T N -0.189 114.383 114.554 0.030 0.000 2.746 131 T HA -0.126 4.224 4.350 0.000 0.000 0.267 131 T C 1.960 176.672 174.700 0.019 0.000 1.039 131 T CA 2.053 64.168 62.100 0.025 0.000 1.142 131 T CB -0.552 68.334 68.868 0.031 0.000 0.866 131 T HN 0.655 nan 8.240 nan 0.000 0.444 132 V N -0.854 119.069 119.914 0.016 0.000 2.788 132 V HA 0.251 4.371 4.120 0.000 0.000 0.251 132 V C 1.926 178.022 176.094 0.003 0.000 1.068 132 V CA 1.077 63.383 62.300 0.009 0.000 1.090 132 V CB -0.686 31.140 31.823 0.004 0.000 0.710 132 V HN 0.412 nan 8.190 nan 0.000 0.467 133 L N 0.652 121.878 121.223 0.005 0.000 2.556 133 L HA 0.593 4.933 4.340 0.000 0.000 0.226 133 L C 1.588 178.465 176.870 0.010 0.000 1.089 133 L CA 0.594 55.437 54.840 0.004 0.000 0.864 133 L CB -0.324 41.738 42.059 0.004 0.000 1.067 133 L HN 0.643 nan 8.230 nan 0.000 0.477 134 G N 1.115 109.923 108.800 0.014 0.000 2.562 134 G HA2 -0.415 3.545 3.960 0.000 0.000 0.250 134 G HA3 -0.415 3.545 3.960 0.000 0.000 0.250 134 G C 0.556 175.466 174.900 0.016 0.000 1.269 134 G CA 0.516 45.624 45.100 0.014 0.000 0.919 134 G HN 0.245 nan 8.290 nan 0.000 0.574 135 E N 1.199 121.406 120.200 0.013 0.000 2.097 135 E HA -0.057 4.293 4.350 0.000 0.000 0.196 135 E C 0.335 176.944 176.600 0.015 0.000 1.000 135 E CA 2.521 58.927 56.400 0.010 0.000 0.804 135 E CB -0.936 28.769 29.700 0.009 0.000 0.740 135 E HN 0.352 nan 8.360 nan 0.000 0.454 136 P HA -0.042 nan 4.420 nan 0.000 0.223 136 P C 1.064 178.383 177.300 0.032 0.000 1.144 136 P CA 1.631 64.744 63.100 0.022 0.000 0.783 136 P CB -0.184 31.528 31.700 0.019 0.000 0.771 137 G N -0.692 108.134 108.800 0.042 0.000 2.650 137 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 137 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 137 G C 0.671 175.679 174.900 0.179 0.000 1.136 137 G CA -0.145 45.004 45.100 0.082 0.000 0.789 137 G HN 0.259 nan 8.290 nan 0.000 0.536 138 R N 1.402 121.949 120.500 0.078 0.000 2.442 138 R HA 0.335 4.675 4.340 0.000 0.000 0.291 138 R C -0.197 176.099 176.300 -0.007 0.000 1.069 138 R CA -0.074 56.012 56.100 -0.023 0.000 1.022 138 R CB 0.336 30.599 30.300 -0.062 0.000 0.976 138 R HN 0.541 nan 8.270 nan 0.000 0.443 139 H N -0.199 118.856 119.070 -0.026 0.000 2.928 139 H HA 0.539 5.095 4.556 0.000 0.000 0.371 139 H C -0.993 174.317 175.328 -0.029 0.000 1.186 139 H CA -1.173 54.855 56.048 -0.032 0.000 1.134 139 H CB 1.236 30.972 29.762 -0.043 0.000 1.824 139 H HN 0.626 nan 8.280 nan 0.000 0.554 140 A N 1.658 124.520 122.820 0.069 0.000 2.366 140 A HA 0.551 4.871 4.320 0.000 0.000 0.249 140 A C 0.246 177.889 177.584 0.098 0.000 1.084 140 A CA -0.355 51.702 52.037 0.034 0.000 0.794 140 A CB 0.365 19.378 19.000 0.021 0.000 1.034 140 A HN 0.791 nan 8.150 nan 0.000 0.491 141 R N -0.824 119.709 120.500 0.055 0.000 2.680 141 R HA 0.599 4.939 4.340 0.000 0.000 0.269 141 R C -1.356 174.954 176.300 0.016 0.000 1.026 141 R CA -0.213 55.925 56.100 0.063 0.000 0.889 141 R CB 2.087 32.443 30.300 0.093 0.000 1.241 141 R HN 1.099 nan 8.270 nan 0.000 0.463 142 A N 1.317 124.129 122.820 -0.015 0.000 2.401 142 A HA 0.886 5.206 4.320 0.000 0.000 0.310 142 A C -1.512 176.047 177.584 -0.042 0.000 1.075 142 A CA -0.462 51.565 52.037 -0.017 0.000 0.746 142 A CB 1.963 20.958 19.000 -0.008 0.000 1.277 142 A HN 0.712 nan 8.150 nan 0.000 0.425 143 A N 1.174 123.996 122.820 0.003 0.000 2.375 143 A HA 0.713 5.033 4.320 0.000 0.000 0.295 143 A C -0.563 177.062 177.584 0.067 0.000 1.066 143 A CA -0.077 51.974 52.037 0.023 0.000 0.722 143 A CB 0.885 19.925 19.000 0.065 0.000 1.206 143 A HN 2.262 nan 8.150 nan 0.000 0.435 144 V N -0.046 119.931 119.914 0.104 0.000 3.114 144 V HA 1.022 5.142 4.120 0.000 0.000 0.308 144 V C 0.281 176.482 176.094 0.179 0.000 1.168 144 V CA -0.089 62.296 62.300 0.142 0.000 1.015 144 V CB 1.348 33.278 31.823 0.178 0.000 1.050 144 V HN 1.394 nan 8.190 nan 0.000 0.433 148 S N -1.374 114.328 115.700 0.003 0.000 2.656 148 S HA 0.717 5.187 4.470 0.000 0.000 0.265 148 S C -1.514 173.080 174.600 -0.009 0.000 1.110 148 S CA -0.536 57.663 58.200 -0.001 0.000 0.821 148 S CB 0.684 63.876 63.200 -0.014 0.000 1.099 148 S HN 0.900 nan 8.310 nan 0.000 0.471 149 L N 0.169 121.391 121.223 -0.001 0.000 2.415 149 L HA 0.646 4.986 4.340 0.000 0.000 0.256 149 L C -2.785 174.085 176.870 0.000 0.000 1.010 149 L CA -2.528 52.315 54.840 0.004 0.000 0.826 149 L CB 2.336 44.426 42.059 0.052 0.000 1.405 149 L HN 0.465 nan 8.230 nan 0.000 0.410 150 P HA 0.029 nan 4.420 nan 0.000 0.263 150 P C -0.362 177.001 177.300 0.105 0.000 1.175 150 P CA 0.375 63.435 63.100 -0.068 0.000 0.761 150 P CB -0.004 31.720 31.700 0.040 0.000 0.794 151 F N 0.287 120.243 119.950 0.009 0.000 3.048 151 F HA -0.296 4.231 4.527 0.000 0.000 0.287 151 F C 1.171 176.977 175.800 0.009 0.000 0.796 151 F CA 1.014 59.021 58.000 0.012 0.000 1.111 151 F CB -2.669 36.343 39.000 0.019 0.000 1.320 151 F HN 0.409 nan 8.300 nan 0.000 0.430 152 N N -0.983 117.775 118.700 0.098 0.000 2.741 152 N HA -0.189 4.551 4.740 0.000 0.000 0.251 152 N C 0.342 175.901 175.510 0.081 0.000 1.112 152 N CA 0.792 53.883 53.050 0.068 0.000 0.750 152 N CB -0.977 37.541 38.487 0.052 0.000 1.119 152 N HN 0.895 nan 8.380 nan 0.000 0.561 153 A N -0.462 122.428 122.820 0.118 0.000 2.561 153 A HA 0.280 4.600 4.320 0.000 0.000 0.234 153 A C 1.471 179.094 177.584 0.064 0.000 1.055 153 A CA 0.863 52.958 52.037 0.097 0.000 0.756 153 A CB 0.139 19.214 19.000 0.125 0.000 0.986 153 A HN 0.408 nan 8.150 nan 0.000 0.505 154 S N 0.121 115.847 115.700 0.044 0.000 2.461 154 S HA 0.160 4.630 4.470 0.000 0.000 0.228 154 S C 0.398 175.023 174.600 0.043 0.000 1.005 154 S CA 0.920 59.133 58.200 0.022 0.000 0.942 154 S CB -0.102 63.092 63.200 -0.009 0.000 0.776 154 S HN 0.612 nan 8.310 nan 0.000 0.514 155 V N 0.909 120.861 119.914 0.063 0.000 2.932 155 V HA 0.488 4.608 4.120 0.000 0.000 0.307 155 V C -0.818 175.342 176.094 0.110 0.000 1.147 155 V CA -0.920 61.431 62.300 0.084 0.000 0.951 155 V CB 2.367 34.219 31.823 0.049 0.000 1.031 155 V HN 0.181 nan 8.190 nan 0.000 0.426 156 E N 3.476 123.779 120.200 0.172 0.000 2.272 156 E HA 0.751 5.101 4.350 0.000 0.000 0.269 156 E C -1.922 174.797 176.600 0.198 0.000 0.877 156 E CA -0.637 55.892 56.400 0.215 0.000 0.755 156 E CB 2.245 32.119 29.700 0.289 0.000 1.192 156 E HN 0.690 nan 8.360 nan 0.000 0.422 157 I N 3.677 124.306 120.570 0.099 0.000 2.534 157 I HA 0.281 4.451 4.170 0.000 0.000 0.288 157 I C -0.828 175.296 176.117 0.012 0.000 1.077 157 I CA -0.977 60.297 61.300 -0.042 0.000 1.051 157 I CB 1.777 39.725 38.000 -0.087 0.000 1.234 157 I HN 0.567 nan 8.210 nan 0.000 0.425 158 D N 5.439 125.833 120.400 -0.010 0.000 2.506 158 D HA 0.871 5.511 4.640 0.000 0.000 0.254 158 D C -0.819 175.459 176.300 -0.037 0.000 1.089 158 D CA -0.775 53.252 54.000 0.045 0.000 1.050 158 D CB 2.117 43.015 40.800 0.162 0.000 1.221 158 D HN 0.672 nan 8.370 nan 0.000 0.589 159 A N -0.476 122.331 122.820 -0.021 0.000 2.604 159 A HA 0.629 4.949 4.320 0.000 0.000 0.295 159 A C -1.395 176.112 177.584 -0.128 0.000 1.067 159 A CA -0.849 51.135 52.037 -0.089 0.000 0.683 159 A CB 1.027 19.962 19.000 -0.109 0.000 1.281 159 A HN 0.523 nan 8.150 nan 0.000 0.407 160 I N 1.289 121.741 120.570 -0.197 0.000 2.436 160 I HA 0.571 4.741 4.170 0.000 0.000 0.289 160 I C -0.982 175.006 176.117 -0.216 0.000 1.010 160 I CA -0.985 60.113 61.300 -0.337 0.000 1.098 160 I CB 2.098 39.821 38.000 -0.463 0.000 1.266 160 I HN 0.339 nan 8.210 nan 0.000 0.434 161 V N 5.065 124.861 119.914 -0.197 0.000 2.638 161 V HA 0.305 4.425 4.120 0.000 0.000 0.306 161 V C -0.196 175.836 176.094 -0.103 0.000 1.052 161 V CA -0.741 61.484 62.300 -0.125 0.000 0.885 161 V CB 1.971 33.727 31.823 -0.111 0.000 0.999 161 V HN 0.742 nan 8.190 nan 0.000 0.424 162 E N 4.987 125.145 120.200 -0.071 0.000 2.289 162 E HA 0.588 4.938 4.350 0.000 0.000 0.278 162 E C -0.822 175.753 176.600 -0.042 0.000 1.032 162 E CA -0.372 56.000 56.400 -0.047 0.000 0.854 162 E CB 1.068 30.750 29.700 -0.030 0.000 1.046 162 E HN 0.734 nan 8.360 nan 0.000 0.409 163 I N 0.254 120.802 120.570 -0.037 0.000 3.002 163 I HA 0.489 4.659 4.170 0.000 0.000 0.310 163 I C -0.658 175.437 176.117 -0.038 0.000 1.087 163 I CA -1.256 60.017 61.300 -0.044 0.000 1.017 163 I CB 1.967 39.932 38.000 -0.059 0.000 1.226 163 I HN 0.238 nan 8.210 nan 0.000 0.443 164 D N 3.551 123.920 120.400 -0.052 0.000 2.348 164 D HA 0.472 5.112 4.640 0.000 0.000 0.253 164 D C -0.027 176.236 176.300 -0.061 0.000 1.161 164 D CA 0.348 54.310 54.000 -0.063 0.000 0.876 164 D CB 1.851 42.590 40.800 -0.102 0.000 1.160 164 D HN 0.541 nan 8.370 nan 0.000 0.459 165 V N 0.000 119.886 119.914 -0.046 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 165 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556