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 1ggd_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.114 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 6.236 126.152 119.914 0.004 0.000 2.432 17 V HA 0.371 4.492 4.120 0.003 0.000 0.275 17 V C 0.621 176.719 176.094 0.006 0.000 1.043 17 V CA -0.105 62.205 62.300 0.016 0.000 0.925 17 V CB 1.114 32.954 31.823 0.028 0.000 0.985 17 V HN 0.957 nan 8.190 nan 0.000 0.466 18 N N 2.600 121.305 118.700 0.008 0.000 2.829 18 N HA -0.138 4.604 4.740 0.003 0.000 0.250 18 N C 0.451 175.960 175.510 -0.001 0.000 1.090 18 N CA 1.201 54.255 53.050 0.006 0.000 0.781 18 N CB -1.072 37.420 38.487 0.007 0.000 1.124 18 N HN 0.931 nan 8.380 nan 0.000 0.559 19 G N -0.136 108.659 108.800 -0.009 0.000 2.509 19 G HA2 0.576 4.538 3.960 0.003 0.000 0.269 19 G HA3 0.576 4.538 3.960 0.003 0.000 0.269 19 G C -0.075 174.823 174.900 -0.005 0.000 1.416 19 G CA 0.093 45.184 45.100 -0.016 0.000 1.052 19 G HN 0.389 nan 8.290 nan 0.000 0.542 20 E N -1.451 118.749 120.200 -0.001 0.000 2.429 20 E HA 0.391 4.742 4.350 0.003 0.000 0.276 20 E C -1.129 175.487 176.600 0.028 0.000 0.953 20 E CA -0.794 55.616 56.400 0.017 0.000 0.787 20 E CB 1.783 31.500 29.700 0.029 0.000 1.307 20 E HN 0.368 nan 8.360 nan 0.000 0.458 21 E N 0.470 120.700 120.200 0.051 0.000 2.384 21 E HA 0.295 4.646 4.350 0.003 0.000 0.266 21 E C -0.672 176.011 176.600 0.139 0.000 1.012 21 E CA -0.087 56.373 56.400 0.100 0.000 0.901 21 E CB 0.833 30.613 29.700 0.134 0.000 0.967 21 E HN 0.524 nan 8.360 nan 0.000 0.435 22 A N 3.365 126.312 122.820 0.211 0.000 2.271 22 A HA 0.301 4.623 4.320 0.003 0.000 0.288 22 A C -0.395 177.215 177.584 0.044 0.000 1.094 22 A CA -0.668 51.487 52.037 0.197 0.000 0.828 22 A CB 0.944 20.138 19.000 0.323 0.000 1.091 22 A HN 0.484 nan 8.150 nan 0.000 0.493 23 V N 2.873 122.716 119.914 -0.118 0.000 2.521 23 V HA 0.147 4.269 4.120 0.003 0.000 0.286 23 V C -2.006 173.814 176.094 -0.457 0.000 1.034 23 V CA -0.816 61.315 62.300 -0.282 0.000 1.045 23 V CB 0.570 32.231 31.823 -0.271 0.000 0.974 23 V HN 0.733 nan 8.190 nan 0.000 0.480 24 P HA 0.109 nan 4.420 nan 0.000 0.260 24 P C 0.956 177.994 177.300 -0.436 0.000 1.172 24 P CA 1.457 63.983 63.100 -0.956 0.000 0.760 24 P CB 0.308 31.366 31.700 -1.069 0.000 0.773 25 G N 2.904 111.546 108.800 -0.263 0.000 2.184 25 G HA2 -0.322 3.640 3.960 0.003 0.000 0.264 25 G HA3 -0.322 3.640 3.960 0.003 0.000 0.264 25 G C 1.079 175.782 174.900 -0.330 0.000 0.975 25 G CA 0.588 45.560 45.100 -0.214 0.000 0.642 25 G HN 0.606 nan 8.290 nan 0.000 0.536 26 S N -1.808 113.614 115.700 -0.462 0.000 2.561 26 S HA 0.175 4.646 4.470 0.003 0.000 0.225 26 S C 0.647 174.592 174.600 -1.092 0.000 0.977 26 S CA 0.595 58.349 58.200 -0.743 0.000 0.926 26 S CB -0.223 62.468 63.200 -0.848 0.000 0.769 26 S HN 0.635 nan 8.310 nan 0.000 0.533 27 W N 2.245 123.234 121.300 -0.518 0.000 2.148 27 W HA 0.427 5.088 4.660 0.003 0.000 0.288 27 W C -2.112 173.839 176.519 -0.947 0.000 0.920 27 W CA -2.217 54.572 57.345 -0.928 0.000 1.904 27 W CB 1.141 30.229 29.460 -0.621 0.000 2.083 27 W HN 0.070 nan 8.180 nan 0.000 0.398 28 P HA -0.213 nan 4.420 nan 0.000 0.221 28 P C 0.946 178.110 177.300 -0.227 0.000 1.145 28 P CA 1.766 64.626 63.100 -0.401 0.000 0.795 28 P CB 0.030 31.544 31.700 -0.310 0.000 0.775 29 W N -0.058 121.262 121.300 0.032 0.000 3.003 29 W HA 0.296 4.957 4.660 0.002 0.000 0.257 29 W C 0.783 177.349 176.519 0.078 0.000 1.308 29 W CA -0.460 56.902 57.345 0.029 0.000 1.529 29 W CB -1.584 27.897 29.460 0.035 0.000 1.115 29 W HN -0.121 nan 8.180 nan 0.000 0.659 30 Q N 2.971 122.775 119.800 0.008 0.000 2.271 30 Q HA 0.301 4.642 4.340 0.003 0.000 0.273 30 Q C -0.197 175.928 176.000 0.209 0.000 1.051 30 Q CA -0.119 55.758 55.803 0.123 0.000 0.901 30 Q CB 0.905 29.628 28.738 -0.025 0.000 1.174 30 Q HN 0.247 nan 8.270 nan 0.000 0.385 31 V N 0.930 120.991 119.914 0.245 0.000 3.046 31 V HA 0.848 4.969 4.120 0.003 0.000 0.316 31 V C -0.604 175.646 176.094 0.261 0.000 1.104 31 V CA -0.743 61.693 62.300 0.227 0.000 1.006 31 V CB 1.981 33.887 31.823 0.140 0.000 1.058 31 V HN 0.718 nan 8.190 nan 0.000 0.440 32 S N 2.031 117.798 115.700 0.113 0.000 2.473 32 S HA 0.711 5.182 4.470 0.003 0.000 0.307 32 S C -0.785 173.718 174.600 -0.162 0.000 1.094 32 S CA -0.720 57.487 58.200 0.011 0.000 1.070 32 S CB 0.747 63.783 63.200 -0.274 0.000 1.019 32 S HN 0.782 nan 8.310 nan 0.000 0.480 33 L N 4.718 125.703 121.223 -0.396 0.000 2.264 33 L HA 0.500 4.842 4.340 0.003 0.000 0.289 33 L C 0.053 176.462 176.870 -0.768 0.000 1.044 33 L CA -0.362 54.126 54.840 -0.587 0.000 0.807 33 L CB 1.250 42.805 42.059 -0.841 0.000 1.192 33 L HN 0.671 nan 8.230 nan 0.000 0.425 34 Q N 1.655 121.283 119.800 -0.287 0.000 2.365 34 Q HA 0.307 4.648 4.340 0.003 0.000 0.269 34 Q C -1.057 175.110 176.000 0.278 0.000 1.061 34 Q CA -1.036 54.755 55.803 -0.020 0.000 0.816 34 Q CB 2.777 31.493 28.738 -0.037 0.000 1.325 34 Q HN 0.623 nan 8.270 nan 0.000 0.446 35 D N 0.167 120.827 120.400 0.433 0.000 2.447 35 D HA 0.003 4.645 4.640 0.003 0.000 0.265 35 D C 0.683 177.076 176.300 0.156 0.000 1.250 35 D CA -0.500 53.671 54.000 0.285 0.000 1.046 35 D CB 0.611 41.517 40.800 0.176 0.000 1.095 35 D HN 0.560 nan 8.370 nan 0.000 0.555 36 K N -1.685 118.770 120.400 0.092 0.000 2.360 36 K HA -0.150 4.172 4.320 0.003 0.000 0.201 36 K C 1.371 178.005 176.600 0.057 0.000 1.046 36 K CA 1.515 57.837 56.287 0.058 0.000 0.945 36 K CB -0.652 31.866 32.500 0.031 0.000 0.750 36 K HN 0.510 nan 8.250 nan 0.000 0.464 37 T N -3.388 111.212 114.554 0.076 0.000 3.129 37 T HA 0.231 4.582 4.350 0.003 0.000 0.251 37 T C 1.424 176.184 174.700 0.099 0.000 1.117 37 T CA 0.282 62.424 62.100 0.071 0.000 1.034 37 T CB 0.075 68.977 68.868 0.056 0.000 0.968 37 T HN 0.506 nan 8.240 nan 0.000 0.526 38 G N 0.887 109.757 108.800 0.117 0.000 2.157 38 G HA2 -0.214 3.748 3.960 0.003 0.000 0.239 38 G HA3 -0.214 3.748 3.960 0.003 0.000 0.239 38 G C -0.197 174.787 174.900 0.140 0.000 0.982 38 G CA -0.100 45.055 45.100 0.093 0.000 0.650 38 G HN 0.670 nan 8.290 nan 0.000 0.527 39 F N 2.757 122.742 119.950 0.058 0.000 2.438 39 F HA 0.614 5.143 4.527 0.002 0.000 0.356 39 F C 0.792 176.676 175.800 0.141 0.000 1.099 39 F CA -1.013 57.041 58.000 0.089 0.000 1.185 39 F CB 0.421 39.476 39.000 0.093 0.000 1.115 39 F HN 0.313 nan 8.300 nan 0.000 0.526 40 H N 6.906 125.602 119.070 -0.624 0.000 2.767 40 H HA 0.216 4.773 4.556 0.002 0.000 0.316 40 H C -0.011 174.895 175.328 -0.704 0.000 1.059 40 H CA 0.084 55.785 56.048 -0.580 0.000 1.461 40 H CB 0.382 29.817 29.762 -0.546 0.000 1.475 40 H HN 0.615 nan 8.280 nan 0.000 0.531 41 F N 1.254 120.714 119.950 -0.817 0.000 2.831 41 F HA 0.452 4.980 4.527 0.003 0.000 0.334 41 F C -0.524 175.031 175.800 -0.408 0.000 1.071 41 F CA -0.740 56.993 58.000 -0.446 0.000 1.172 41 F CB -0.067 38.920 39.000 -0.022 0.000 1.054 41 F HN 0.450 nan 8.300 nan 0.000 0.572 42 c N 0.346 118.300 118.600 -1.077 0.000 3.312 42 c HA 0.765 5.336 4.570 0.003 0.000 0.332 42 c C 0.523 174.340 174.090 -0.455 0.000 1.340 42 c CA -0.549 55.444 56.329 -0.561 0.000 1.265 42 c CB 1.205 43.480 42.510 -0.392 0.000 1.563 42 c HN 0.690 nan 8.230 nan 0.000 0.471 43 G N -0.186 108.552 108.800 -0.103 0.000 2.601 43 G HA2 0.853 4.814 3.960 0.003 0.000 0.317 43 G HA3 0.853 4.814 3.960 0.003 0.000 0.317 43 G C -0.397 174.506 174.900 0.004 0.000 1.246 43 G CA 0.129 45.270 45.100 0.067 0.000 1.012 43 G HN 1.444 nan 8.290 nan 0.000 0.494 44 G N -1.746 107.098 108.800 0.074 0.000 2.559 44 G HA2 0.539 4.500 3.960 0.003 0.000 0.291 44 G HA3 0.539 4.500 3.960 0.003 0.000 0.291 44 G C -1.425 173.559 174.900 0.140 0.000 1.424 44 G CA -0.289 44.853 45.100 0.070 0.000 0.786 44 G HN 0.879 nan 8.290 nan 0.000 0.485 45 S N -0.551 115.236 115.700 0.146 0.000 2.557 45 S HA 0.550 5.021 4.470 0.003 0.000 0.291 45 S C -0.413 174.310 174.600 0.205 0.000 1.116 45 S CA -0.508 57.822 58.200 0.217 0.000 0.992 45 S CB 1.520 64.813 63.200 0.155 0.000 1.028 45 S HN 0.559 nan 8.310 nan 0.000 0.484 46 L N 3.692 125.078 121.223 0.271 0.000 2.367 46 L HA 0.381 4.722 4.340 0.003 0.000 0.275 46 L C 1.159 178.176 176.870 0.245 0.000 1.129 46 L CA -0.092 54.915 54.840 0.278 0.000 0.839 46 L CB 0.441 42.696 42.059 0.326 0.000 1.133 46 L HN 0.777 nan 8.230 nan 0.000 0.453 47 I N -0.415 120.295 120.570 0.233 0.000 4.070 47 I HA 0.317 4.489 4.170 0.003 0.000 0.328 47 I C 0.099 176.352 176.117 0.226 0.000 1.298 47 I CA -0.165 61.230 61.300 0.159 0.000 1.173 47 I CB 0.136 38.181 38.000 0.075 0.000 1.051 47 I HN 0.740 nan 8.210 nan 0.000 0.409 48 N N -0.202 118.704 118.700 0.342 0.000 3.413 48 N HA 0.065 4.806 4.740 0.003 0.000 0.273 48 N C -0.249 175.409 175.510 0.247 0.000 1.458 48 N CA -0.597 52.648 53.050 0.325 0.000 0.860 48 N CB 0.586 39.185 38.487 0.187 0.000 1.556 48 N HN -0.107 nan 8.380 nan 0.000 0.475 49 E N -0.697 119.396 120.200 -0.178 0.000 2.265 49 E HA 0.042 4.393 4.350 0.003 0.000 0.196 49 E C 0.286 176.851 176.600 -0.058 0.000 0.996 49 E CA 1.160 57.362 56.400 -0.330 0.000 0.832 49 E CB -0.177 29.204 29.700 -0.531 0.000 0.756 49 E HN 0.464 nan 8.360 nan 0.000 0.491 50 N N -1.189 117.528 118.700 0.028 0.000 2.184 50 N HA 0.060 4.801 4.740 0.003 0.000 0.206 50 N C -0.787 174.576 175.510 -0.245 0.000 1.151 50 N CA 0.149 53.137 53.050 -0.105 0.000 0.878 50 N CB 0.576 38.965 38.487 -0.162 0.000 1.014 50 N HN 0.072 nan 8.380 nan 0.000 0.512 51 W N 0.624 121.952 121.300 0.047 0.000 2.915 51 W HA 0.547 5.209 4.660 0.003 0.000 0.337 51 W C -0.633 175.933 176.519 0.078 0.000 1.102 51 W CA -0.583 56.794 57.345 0.052 0.000 1.224 51 W CB 1.355 30.825 29.460 0.016 0.000 1.416 51 W HN -0.430 nan 8.180 nan 0.000 0.503 52 V N 3.587 123.689 119.914 0.313 0.000 2.656 52 V HA 0.575 4.697 4.120 0.003 0.000 0.307 52 V C -0.354 175.859 176.094 0.199 0.000 1.051 52 V CA -1.191 61.240 62.300 0.217 0.000 0.893 52 V CB 1.613 33.523 31.823 0.145 0.000 0.999 52 V HN 0.351 nan 8.190 nan 0.000 0.426 53 V N 1.783 121.782 119.914 0.141 0.000 2.472 53 V HA 0.922 5.043 4.120 0.003 0.000 0.290 53 V C -0.107 176.021 176.094 0.058 0.000 1.037 53 V CA -0.092 62.262 62.300 0.091 0.000 0.908 53 V CB 1.231 33.082 31.823 0.046 0.000 0.985 53 V HN 0.930 nan 8.190 nan 0.000 0.454 54 T N 2.072 116.645 114.554 0.031 0.000 2.647 54 T HA 0.758 5.109 4.350 0.003 0.000 0.295 54 T C -0.626 174.044 174.700 -0.050 0.000 1.126 54 T CA 0.089 62.182 62.100 -0.012 0.000 1.040 54 T CB 1.764 70.618 68.868 -0.024 0.000 1.472 54 T HN 1.438 nan 8.240 nan 0.000 0.500 55 A N 0.587 123.340 122.820 -0.112 0.000 2.331 55 A HA 0.717 5.039 4.320 0.003 0.000 0.283 55 A C 1.444 178.880 177.584 -0.247 0.000 1.142 55 A CA 0.251 52.185 52.037 -0.170 0.000 0.812 55 A CB 0.316 19.160 19.000 -0.261 0.000 1.074 55 A HN 1.172 nan 8.150 nan 0.000 0.497 56 A N 1.284 123.918 122.820 -0.309 0.000 1.972 56 A HA -0.157 4.164 4.320 0.003 0.000 0.219 56 A C 1.770 179.093 177.584 -0.435 0.000 1.169 56 A CA 1.745 53.490 52.037 -0.486 0.000 0.635 56 A CB -0.963 17.436 19.000 -1.002 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.446 57 H N -1.925 116.962 119.070 -0.304 0.000 2.561 57 H HA -0.040 4.518 4.556 0.003 0.000 0.278 57 H C 1.556 176.899 175.328 0.026 0.000 1.014 57 H CA 1.187 57.208 56.048 -0.045 0.000 1.211 57 H CB -0.683 29.140 29.762 0.102 0.000 1.365 57 H HN 0.402 nan 8.280 nan 0.000 0.594 58 c N 1.194 119.593 118.600 -0.335 0.000 2.449 58 c HA 0.112 4.684 4.570 0.003 0.000 0.283 58 c C 1.966 176.096 174.090 0.067 0.000 1.453 58 c CA 0.897 57.176 56.329 -0.083 0.000 1.779 58 c CB -1.316 41.168 42.510 -0.044 0.000 1.779 58 c HN 0.916 nan 8.230 nan 0.000 0.546 59 G N 1.191 109.997 108.800 0.009 0.000 2.356 59 G HA2 -0.220 3.741 3.960 0.003 0.000 0.296 59 G HA3 -0.220 3.741 3.960 0.003 0.000 0.296 59 G C 0.073 174.979 174.900 0.009 0.000 1.022 59 G CA 0.359 45.462 45.100 0.005 0.000 0.961 59 G HN 0.435 nan 8.290 nan 0.000 0.510 60 V N 0.646 120.607 119.914 0.079 0.000 2.872 60 V HA 0.536 4.657 4.120 0.003 0.000 0.307 60 V C 1.207 177.331 176.094 0.049 0.000 1.072 60 V CA 0.790 63.167 62.300 0.130 0.000 1.148 60 V CB 1.096 33.005 31.823 0.144 0.000 0.954 60 V HN 0.967 nan 8.190 nan 0.000 0.490 61 T N -0.709 113.873 114.554 0.046 0.000 2.888 61 T HA 0.336 4.688 4.350 0.003 0.000 0.288 61 T C 0.889 175.600 174.700 0.018 0.000 1.063 61 T CA 0.081 62.187 62.100 0.009 0.000 1.010 61 T CB 1.584 70.444 68.868 -0.013 0.000 1.214 61 T HN 0.763 nan 8.240 nan 0.000 0.533 62 T N -1.474 113.077 114.554 -0.005 0.000 3.163 62 T HA 0.042 4.393 4.350 0.003 0.000 0.260 62 T C 1.586 176.288 174.700 0.004 0.000 1.156 62 T CA 0.645 62.741 62.100 -0.007 0.000 1.072 62 T CB -0.562 68.291 68.868 -0.026 0.000 0.937 62 T HN 0.450 nan 8.240 nan 0.000 0.528 63 S N 0.992 116.698 115.700 0.010 0.000 2.524 63 S HA 0.121 4.593 4.470 0.003 0.000 0.216 63 S C 0.470 175.095 174.600 0.041 0.000 0.987 63 S CA -0.247 57.962 58.200 0.015 0.000 0.909 63 S CB -0.028 63.174 63.200 0.003 0.000 0.781 63 S HN 0.572 nan 8.310 nan 0.000 0.521 64 D N 1.063 121.505 120.400 0.070 0.000 2.354 64 D HA 0.392 5.034 4.640 0.003 0.000 0.247 64 D C -0.271 176.078 176.300 0.082 0.000 1.138 64 D CA -0.012 54.066 54.000 0.131 0.000 0.958 64 D CB 1.359 42.308 40.800 0.248 0.000 1.144 64 D HN -0.091 nan 8.370 nan 0.000 0.458 65 V N 0.866 120.824 119.914 0.073 0.000 2.735 65 V HA 0.267 4.389 4.120 0.003 0.000 0.310 65 V C -0.018 176.070 176.094 -0.011 0.000 1.061 65 V CA -0.901 61.413 62.300 0.024 0.000 0.913 65 V CB 2.239 34.072 31.823 0.017 0.000 1.005 65 V HN 0.224 nan 8.190 nan 0.000 0.428 66 V N 4.792 124.700 119.914 -0.009 0.000 2.383 66 V HA 0.390 4.511 4.120 0.003 0.000 0.275 66 V C -0.166 175.924 176.094 -0.007 0.000 1.036 66 V CA -0.375 61.916 62.300 -0.014 0.000 0.889 66 V CB 1.681 33.512 31.823 0.013 0.000 0.985 66 V HN 0.617 nan 8.190 nan 0.000 0.459 67 V N 5.047 124.947 119.914 -0.023 0.000 2.357 67 V HA 0.779 4.901 4.120 0.003 0.000 0.284 67 V C 0.394 176.504 176.094 0.027 0.000 1.018 67 V CA -0.382 61.906 62.300 -0.019 0.000 0.841 67 V CB 1.352 33.126 31.823 -0.082 0.000 0.991 67 V HN 0.960 nan 8.190 nan 0.000 0.437 68 A N 3.296 126.149 122.820 0.055 0.000 2.330 68 A HA 0.823 5.145 4.320 0.003 0.000 0.329 68 A C 1.058 178.694 177.584 0.085 0.000 1.135 68 A CA -0.003 52.089 52.037 0.092 0.000 0.817 68 A CB 1.268 20.334 19.000 0.111 0.000 1.269 68 A HN 2.004 nan 8.150 nan 0.000 0.469 69 G N -0.141 108.717 108.800 0.097 0.000 2.148 69 G HA2 -0.213 3.748 3.960 0.003 0.000 0.254 69 G HA3 -0.213 3.748 3.960 0.003 0.000 0.254 69 G C 0.097 175.069 174.900 0.121 0.000 0.981 69 G CA 0.737 45.887 45.100 0.084 0.000 0.670 69 G HN 1.069 nan 8.290 nan 0.000 0.528 70 E N -1.160 119.145 120.200 0.175 0.000 2.242 70 E HA 0.701 5.052 4.350 0.003 0.000 0.275 70 E C 0.630 177.498 176.600 0.446 0.000 1.002 70 E CA -0.931 55.596 56.400 0.212 0.000 0.841 70 E CB 0.556 30.285 29.700 0.048 0.000 1.109 70 E HN 0.244 nan 8.360 nan 0.000 0.394 71 F N 2.469 122.565 119.950 0.243 0.000 2.347 71 F HA 0.284 4.812 4.527 0.002 0.000 0.266 71 F C -0.102 175.900 175.800 0.338 0.000 0.884 71 F CA -0.093 58.073 58.000 0.277 0.000 1.123 71 F CB 0.579 39.643 39.000 0.106 0.000 1.098 71 F HN 0.407 nan 8.300 nan 0.000 0.803 72 D N 1.483 121.836 120.400 -0.078 0.000 2.454 72 D HA 0.177 4.818 4.640 0.003 0.000 0.225 72 D C 0.364 176.603 176.300 -0.102 0.000 1.081 72 D CA -0.006 53.872 54.000 -0.203 0.000 0.864 72 D CB 1.377 42.121 40.800 -0.094 0.000 1.040 72 D HN 0.423 nan 8.370 nan 0.000 0.517 73 Q N 1.814 121.506 119.800 -0.181 0.000 2.500 73 Q HA 0.002 4.343 4.340 0.003 0.000 0.213 73 Q C 1.428 177.340 176.000 -0.147 0.000 0.974 73 Q CA 0.616 56.269 55.803 -0.252 0.000 0.918 73 Q CB 0.431 28.895 28.738 -0.458 0.000 0.980 73 Q HN 0.502 nan 8.270 nan 0.000 0.505 74 G N 0.195 108.935 108.800 -0.100 0.000 3.088 74 G HA2 -0.002 3.960 3.960 0.003 0.000 0.217 74 G HA3 -0.002 3.960 3.960 0.003 0.000 0.217 74 G C 0.284 175.166 174.900 -0.032 0.000 1.159 74 G CA -0.165 44.900 45.100 -0.059 0.000 0.760 74 G HN 0.151 nan 8.290 nan 0.000 0.550 75 S N 0.103 115.789 115.700 -0.024 0.000 2.554 75 S HA 0.428 4.899 4.470 0.003 0.000 0.278 75 S C 1.418 176.018 174.600 0.000 0.000 1.242 75 S CA 0.281 58.484 58.200 0.004 0.000 1.051 75 S CB 1.520 64.742 63.200 0.038 0.000 0.986 75 S HN 0.288 nan 8.310 nan 0.000 0.502 76 S N 1.938 117.642 115.700 0.006 0.000 2.539 76 S HA 0.073 4.544 4.470 0.003 0.000 0.221 76 S C 1.172 175.779 174.600 0.011 0.000 0.987 76 S CA 0.335 58.537 58.200 0.004 0.000 0.929 76 S CB -0.134 63.067 63.200 0.002 0.000 0.832 76 S HN 0.787 nan 8.310 nan 0.000 0.492 77 S N 0.440 116.152 115.700 0.019 0.000 2.556 77 S HA 0.274 4.745 4.470 0.003 0.000 0.216 77 S C 0.121 174.738 174.600 0.028 0.000 0.970 77 S CA -0.575 57.638 58.200 0.022 0.000 0.912 77 S CB -0.283 62.930 63.200 0.023 0.000 0.790 77 S HN 0.528 nan 8.310 nan 0.000 0.504 78 E N 1.785 122.006 120.200 0.036 0.000 2.331 78 E HA 0.218 4.570 4.350 0.003 0.000 0.272 78 E C -0.556 176.064 176.600 0.033 0.000 1.036 78 E CA -0.248 56.179 56.400 0.046 0.000 0.864 78 E CB 0.658 30.400 29.700 0.070 0.000 1.035 78 E HN 0.235 nan 8.360 nan 0.000 0.408 79 K N 4.007 124.427 120.400 0.032 0.000 2.150 79 K HA 0.186 4.508 4.320 0.003 0.000 0.261 79 K C 0.031 176.650 176.600 0.033 0.000 1.127 79 K CA -0.082 56.221 56.287 0.027 0.000 0.989 79 K CB -0.389 32.125 32.500 0.023 0.000 1.475 79 K HN 0.422 nan 8.250 nan 0.000 0.391 80 I N -1.186 119.402 120.570 0.029 0.000 2.793 80 I HA 0.300 4.471 4.170 0.003 0.000 0.313 80 I C -0.480 175.654 176.117 0.029 0.000 0.998 80 I CA -1.053 60.265 61.300 0.031 0.000 1.140 80 I CB 1.233 39.243 38.000 0.017 0.000 1.327 80 I HN 0.242 nan 8.210 nan 0.000 0.491 81 Q N 2.953 122.774 119.800 0.035 0.000 2.341 81 Q HA 0.418 4.759 4.340 0.003 0.000 0.268 81 Q C -1.367 174.649 176.000 0.026 0.000 1.013 81 Q CA -0.699 55.126 55.803 0.036 0.000 0.798 81 Q CB 2.229 31.001 28.738 0.057 0.000 1.253 81 Q HN 0.499 nan 8.270 nan 0.000 0.457 82 K N 3.488 123.897 120.400 0.014 0.000 2.268 82 K HA 0.393 4.715 4.320 0.003 0.000 0.276 82 K C -0.804 175.802 176.600 0.009 0.000 1.080 82 K CA -0.161 56.130 56.287 0.006 0.000 0.910 82 K CB 0.718 33.218 32.500 -0.000 0.000 1.163 82 K HN 0.372 nan 8.250 nan 0.000 0.465 83 L N 3.146 124.375 121.223 0.011 0.000 2.317 83 L HA 0.411 4.752 4.340 0.003 0.000 0.281 83 L C 0.158 177.028 176.870 -0.001 0.000 1.024 83 L CA -0.954 53.890 54.840 0.007 0.000 0.810 83 L CB 1.255 43.323 42.059 0.015 0.000 1.240 83 L HN 0.346 nan 8.230 nan 0.000 0.427 84 K N 2.847 123.242 120.400 -0.008 0.000 2.237 84 K HA 0.489 4.811 4.320 0.003 0.000 0.270 84 K C -0.657 175.929 176.600 -0.024 0.000 1.015 84 K CA -0.388 55.892 56.287 -0.012 0.000 0.949 84 K CB 1.345 33.836 32.500 -0.014 0.000 0.976 84 K HN 0.436 nan 8.250 nan 0.000 0.472 85 I N 2.199 122.757 120.570 -0.020 0.000 2.315 85 I HA 0.073 4.245 4.170 0.003 0.000 0.291 85 I C 0.942 177.032 176.117 -0.045 0.000 1.006 85 I CA -0.077 61.204 61.300 -0.031 0.000 1.265 85 I CB 1.713 39.708 38.000 -0.008 0.000 1.387 85 I HN 0.780 nan 8.210 nan 0.000 0.475 86 A N 6.104 128.881 122.820 -0.071 0.000 1.878 86 A HA 0.097 4.419 4.320 0.003 0.000 0.213 86 A C 0.926 178.464 177.584 -0.076 0.000 1.192 86 A CA 1.061 53.055 52.037 -0.071 0.000 0.619 86 A CB 0.189 19.136 19.000 -0.088 0.000 0.837 86 A HN 0.690 nan 8.150 nan 0.000 0.446 87 K N -1.241 119.108 120.400 -0.084 0.000 2.527 87 K HA 0.548 4.870 4.320 0.003 0.000 0.260 87 K C -2.039 174.481 176.600 -0.134 0.000 0.937 87 K CA -0.561 55.631 56.287 -0.159 0.000 0.826 87 K CB 2.347 34.700 32.500 -0.246 0.000 1.359 87 K HN -0.046 nan 8.250 nan 0.000 0.434 88 V N 4.146 123.928 119.914 -0.221 0.000 2.347 88 V HA 0.441 4.562 4.120 0.003 0.000 0.280 88 V C -1.036 174.941 176.094 -0.195 0.000 1.021 88 V CA -0.519 61.727 62.300 -0.090 0.000 0.847 88 V CB 0.711 32.504 31.823 -0.050 0.000 0.990 88 V HN 0.574 nan 8.190 nan 0.000 0.444 89 F N 4.079 124.090 119.950 0.102 0.000 2.291 89 F HA 0.432 4.960 4.527 0.002 0.000 0.368 89 F C 0.529 176.372 175.800 0.073 0.000 1.085 89 F CA -0.527 57.540 58.000 0.112 0.000 1.165 89 F CB 1.041 40.153 39.000 0.187 0.000 1.429 89 F HN 0.337 nan 8.300 nan 0.000 0.503 90 K N 2.743 123.238 120.400 0.158 0.000 2.297 90 K HA 0.112 4.433 4.320 0.003 0.000 0.286 90 K C 0.310 176.991 176.600 0.135 0.000 1.053 90 K CA -0.592 55.754 56.287 0.098 0.000 0.940 90 K CB 0.494 33.029 32.500 0.058 0.000 1.019 90 K HN 0.398 nan 8.250 nan 0.000 0.475 91 N N 2.429 121.198 118.700 0.115 0.000 2.411 91 N HA -0.097 4.644 4.740 0.003 0.000 0.265 91 N C 0.702 176.306 175.510 0.158 0.000 1.266 91 N CA 0.476 53.603 53.050 0.128 0.000 0.889 91 N CB 0.891 39.444 38.487 0.109 0.000 1.069 91 N HN 0.720 nan 8.380 nan 0.000 0.476 92 S N 3.785 119.562 115.700 0.129 0.000 2.469 92 S HA -0.095 4.377 4.470 0.003 0.000 0.238 92 S C 1.155 175.822 174.600 0.110 0.000 0.998 92 S CA 0.834 59.104 58.200 0.116 0.000 0.957 92 S CB -0.040 63.212 63.200 0.087 0.000 0.764 92 S HN 0.628 nan 8.310 nan 0.000 0.514 93 K N 0.103 120.570 120.400 0.113 0.000 2.418 93 K HA 0.072 4.393 4.320 0.003 0.000 0.195 93 K C 0.130 176.802 176.600 0.121 0.000 1.035 93 K CA -0.142 56.200 56.287 0.091 0.000 1.003 93 K CB -0.219 32.325 32.500 0.074 0.000 0.793 93 K HN 0.567 nan 8.250 nan 0.000 0.494 94 Y N 3.157 123.482 120.300 0.041 0.000 2.721 94 Y HA -0.072 4.480 4.550 0.003 0.000 0.329 94 Y C -0.037 175.885 175.900 0.038 0.000 1.211 94 Y CA -0.396 57.731 58.100 0.045 0.000 1.512 94 Y CB 0.075 38.569 38.460 0.057 0.000 1.249 94 Y HN -0.067 nan 8.280 nan 0.000 0.549 95 N N 3.830 122.213 118.700 -0.529 0.000 2.518 95 N HA 0.065 4.806 4.740 0.003 0.000 0.254 95 N C 0.316 175.358 175.510 -0.779 0.000 0.979 95 N CA 0.293 53.045 53.050 -0.496 0.000 0.930 95 N CB 1.216 39.574 38.487 -0.215 0.000 1.152 95 N HN 0.747 nan 8.380 nan 0.000 0.505 96 S N 3.756 118.980 115.700 -0.794 0.000 2.515 96 S HA -0.017 4.455 4.470 0.003 0.000 0.231 96 S C 1.683 176.162 174.600 -0.201 0.000 0.987 96 S CA 0.249 58.149 58.200 -0.500 0.000 0.936 96 S CB -0.047 63.037 63.200 -0.193 0.000 0.766 96 S HN 0.531 nan 8.310 nan 0.000 0.528 97 L N 1.882 122.999 121.223 -0.176 0.000 2.131 97 L HA 0.026 4.367 4.340 0.003 0.000 0.206 97 L C 2.777 179.598 176.870 -0.082 0.000 1.087 97 L CA 1.976 56.758 54.840 -0.097 0.000 0.767 97 L CB -1.579 40.433 42.059 -0.078 0.000 0.917 97 L HN 0.670 nan 8.230 nan 0.000 0.441 98 T N -4.288 110.206 114.554 -0.101 0.000 3.040 98 T HA 0.151 4.503 4.350 0.003 0.000 0.250 98 T C 1.112 175.784 174.700 -0.047 0.000 1.058 98 T CA -0.293 61.769 62.100 -0.064 0.000 0.988 98 T CB 0.481 69.317 68.868 -0.053 0.000 0.993 98 T HN 0.099 nan 8.240 nan 0.000 0.519 99 I N 1.174 121.700 120.570 -0.074 0.000 5.908 99 I HA -0.208 3.963 4.170 0.003 0.000 0.126 99 I C 0.135 176.317 176.117 0.108 0.000 1.818 99 I CA 0.276 61.604 61.300 0.046 0.000 2.044 99 I CB -3.176 34.857 38.000 0.055 0.000 3.408 99 I HN 0.607 nan 8.210 nan 0.000 0.171 100 N N 2.459 121.176 118.700 0.029 0.000 2.515 100 N HA 0.166 4.907 4.740 0.003 0.000 0.279 100 N C 0.614 176.219 175.510 0.158 0.000 1.164 100 N CA -0.205 52.887 53.050 0.070 0.000 0.982 100 N CB 0.564 39.062 38.487 0.018 0.000 1.170 100 N HN 0.264 nan 8.380 nan 0.000 0.474 101 N N 1.762 120.554 118.700 0.153 0.000 2.738 101 N HA -0.191 4.550 4.740 0.003 0.000 0.249 101 N C -1.272 174.407 175.510 0.282 0.000 1.047 101 N CA 0.574 53.729 53.050 0.175 0.000 0.707 101 N CB -1.026 37.553 38.487 0.154 0.000 0.937 101 N HN 0.654 nan 8.380 nan 0.000 0.545 102 D N 1.293 121.843 120.400 0.249 0.000 2.600 102 D HA 0.351 4.992 4.640 0.003 0.000 0.226 102 D C 0.042 176.349 176.300 0.012 0.000 1.119 102 D CA 0.120 54.222 54.000 0.171 0.000 1.051 102 D CB -0.265 40.681 40.800 0.243 0.000 1.106 102 D HN 0.505 nan 8.370 nan 0.000 0.491 103 I N 0.747 121.296 120.570 -0.035 0.000 2.656 103 I HA 0.360 4.532 4.170 0.003 0.000 0.292 103 I C -1.208 174.884 176.117 -0.042 0.000 1.144 103 I CA -0.309 60.972 61.300 -0.032 0.000 1.038 103 I CB 2.158 40.163 38.000 0.009 0.000 1.244 103 I HN -0.094 nan 8.210 nan 0.000 0.420 104 T N 7.218 121.759 114.554 -0.021 0.000 2.912 104 T HA 0.556 4.908 4.350 0.003 0.000 0.299 104 T C -0.954 173.811 174.700 0.108 0.000 1.052 104 T CA -0.450 61.672 62.100 0.036 0.000 0.996 104 T CB 1.763 70.627 68.868 -0.007 0.000 1.070 104 T HN 0.356 nan 8.240 nan 0.000 0.465 105 L N 3.345 124.698 121.223 0.216 0.000 2.317 105 L HA 0.637 4.978 4.340 0.003 0.000 0.281 105 L C -0.906 176.223 176.870 0.431 0.000 1.024 105 L CA -0.909 54.122 54.840 0.319 0.000 0.810 105 L CB 1.312 43.558 42.059 0.312 0.000 1.240 105 L HN 0.389 nan 8.230 nan 0.000 0.427 106 L N 3.728 125.166 121.223 0.357 0.000 2.325 106 L HA 0.480 4.822 4.340 0.003 0.000 0.281 106 L C -0.331 176.564 176.870 0.042 0.000 1.004 106 L CA -0.592 54.375 54.840 0.212 0.000 0.823 106 L CB 1.712 43.836 42.059 0.109 0.000 1.236 106 L HN 0.478 nan 8.230 nan 0.000 0.415 107 K N 4.400 124.695 120.400 -0.176 0.000 2.253 107 K HA 0.526 4.847 4.320 0.003 0.000 0.277 107 K C -0.714 175.668 176.600 -0.364 0.000 1.053 107 K CA -0.504 55.344 56.287 -0.732 0.000 0.892 107 K CB 0.790 32.802 32.500 -0.814 0.000 1.102 107 K HN 0.523 nan 8.250 nan 0.000 0.469 108 L N 3.364 124.378 121.223 -0.347 0.000 2.417 108 L HA 0.102 4.443 4.340 0.003 0.000 0.268 108 L C 1.240 178.014 176.870 -0.160 0.000 1.158 108 L CA -0.360 54.372 54.840 -0.179 0.000 0.819 108 L CB 1.413 43.400 42.059 -0.120 0.000 1.112 108 L HN 0.803 nan 8.230 nan 0.000 0.458 109 S N -0.180 115.462 115.700 -0.097 0.000 2.395 109 S HA -0.048 4.423 4.470 0.003 0.000 0.225 109 S C 0.686 175.248 174.600 -0.063 0.000 1.027 109 S CA 1.024 59.179 58.200 -0.074 0.000 0.965 109 S CB -0.053 63.118 63.200 -0.048 0.000 0.812 109 S HN 0.865 nan 8.310 nan 0.000 0.482 110 T N 0.389 114.910 114.554 -0.055 0.000 2.812 110 T HA 0.781 5.133 4.350 0.003 0.000 0.282 110 T C -0.410 174.263 174.700 -0.044 0.000 0.990 110 T CA -0.863 61.212 62.100 -0.042 0.000 0.960 110 T CB 1.714 70.569 68.868 -0.023 0.000 0.948 110 T HN 0.191 nan 8.240 nan 0.000 0.438 111 A N 2.796 125.584 122.820 -0.053 0.000 2.498 111 A HA 0.627 4.949 4.320 0.003 0.000 0.239 111 A C 0.960 178.527 177.584 -0.028 0.000 1.068 111 A CA -0.243 51.757 52.037 -0.061 0.000 0.766 111 A CB -0.528 18.421 19.000 -0.084 0.000 1.003 111 A HN 1.489 nan 8.150 nan 0.000 0.497 112 A N 2.104 124.923 122.820 -0.003 0.000 2.386 112 A HA 0.518 4.840 4.320 0.003 0.000 0.248 112 A C 0.616 178.243 177.584 0.071 0.000 1.082 112 A CA -0.067 52.022 52.037 0.087 0.000 0.789 112 A CB 0.086 19.225 19.000 0.232 0.000 1.025 112 A HN 0.907 nan 8.150 nan 0.000 0.490 113 S N 1.661 117.445 115.700 0.139 0.000 2.404 113 S HA 0.455 4.927 4.470 0.003 0.000 0.309 113 S C -0.566 174.222 174.600 0.314 0.000 1.076 113 S CA -0.261 58.023 58.200 0.139 0.000 1.095 113 S CB -0.337 62.918 63.200 0.091 0.000 0.972 113 S HN 0.408 nan 8.310 nan 0.000 0.484 114 F N 3.310 123.285 119.950 0.042 0.000 2.529 114 F HA 0.386 4.914 4.527 0.001 0.000 0.365 114 F C 1.385 177.205 175.800 0.034 0.000 1.102 114 F CA -0.647 57.382 58.000 0.047 0.000 1.271 114 F CB 0.436 39.470 39.000 0.056 0.000 1.120 114 F HN 0.622 nan 8.300 nan 0.000 0.579 115 S N 1.968 117.755 115.700 0.145 0.000 2.929 115 S HA 0.268 4.739 4.470 0.003 0.000 0.311 115 S C 0.531 175.130 174.600 -0.002 0.000 1.213 115 S CA -0.731 57.509 58.200 0.068 0.000 0.908 115 S CB 1.470 64.703 63.200 0.055 0.000 1.287 115 S HN 0.478 nan 8.310 nan 0.000 0.594 116 Q N 0.438 120.228 119.800 -0.017 0.000 2.170 116 Q HA -0.038 4.303 4.340 0.003 0.000 0.203 116 Q C 1.660 177.607 176.000 -0.090 0.000 0.976 116 Q CA 2.029 57.801 55.803 -0.052 0.000 0.858 116 Q CB -0.298 28.410 28.738 -0.050 0.000 0.907 116 Q HN 0.902 nan 8.270 nan 0.000 0.433 117 T N -4.000 110.510 114.554 -0.074 0.000 3.069 117 T HA 0.278 4.630 4.350 0.003 0.000 0.252 117 T C 0.027 174.671 174.700 -0.093 0.000 1.053 117 T CA -0.354 61.691 62.100 -0.092 0.000 0.964 117 T CB 0.672 69.508 68.868 -0.052 0.000 1.005 117 T HN -0.088 nan 8.240 nan 0.000 0.532 118 V N 2.427 122.279 119.914 -0.103 0.000 2.488 118 V HA 0.728 4.849 4.120 0.003 0.000 0.293 118 V C -0.530 175.280 176.094 -0.473 0.000 1.027 118 V CA -0.532 61.679 62.300 -0.147 0.000 0.862 118 V CB 1.354 33.189 31.823 0.020 0.000 1.008 118 V HN 0.687 nan 8.190 nan 0.000 0.428 119 S N 3.163 118.485 115.700 -0.631 0.000 2.672 119 S HA 0.943 5.414 4.470 0.003 0.000 0.271 119 S C -0.548 173.757 174.600 -0.492 0.000 1.171 119 S CA -0.367 57.173 58.200 -1.100 0.000 0.817 119 S CB 1.861 64.792 63.200 -0.448 0.000 1.150 119 S HN 1.344 nan 8.310 nan 0.000 0.478 120 A N 0.236 122.915 122.820 -0.235 0.000 2.295 120 A HA 0.827 5.149 4.320 0.003 0.000 0.318 120 A C -0.100 177.552 177.584 0.114 0.000 1.134 120 A CA -0.772 51.347 52.037 0.137 0.000 0.827 120 A CB 1.085 20.250 19.000 0.274 0.000 1.136 120 A HN 1.381 nan 8.150 nan 0.000 0.493 121 V N 1.171 121.016 119.914 -0.115 0.000 2.863 121 V HA 0.409 4.530 4.120 0.003 0.000 0.307 121 V C 0.193 176.091 176.094 -0.326 0.000 1.061 121 V CA -0.600 61.300 62.300 -0.666 0.000 1.024 121 V CB 1.094 32.192 31.823 -1.209 0.000 1.049 121 V HN 1.035 nan 8.190 nan 0.000 0.471 122 C N 5.396 124.502 119.300 -0.323 0.000 2.459 122 C HA 0.528 4.989 4.460 0.003 0.000 0.374 122 C C 0.166 175.064 174.990 -0.152 0.000 1.241 122 C CA -0.740 58.181 59.018 -0.161 0.000 2.352 122 C CB 0.160 27.837 27.740 -0.105 0.000 2.490 122 C HN 0.753 nan 8.230 nan 0.000 0.583 123 L N 3.495 124.666 121.223 -0.087 0.000 2.331 123 L HA 0.513 4.855 4.340 0.003 0.000 0.275 123 L C -1.653 175.203 176.870 -0.022 0.000 1.022 123 L CA -1.114 53.684 54.840 -0.071 0.000 0.812 123 L CB 1.287 43.307 42.059 -0.064 0.000 1.257 123 L HN 0.586 nan 8.230 nan 0.000 0.435 124 P HA 0.310 nan 4.420 nan 0.000 0.279 124 P C -0.825 176.505 177.300 0.050 0.000 1.276 124 P CA -0.533 62.621 63.100 0.090 0.000 0.801 124 P CB 1.212 33.045 31.700 0.221 0.000 1.127 125 S N -0.682 115.048 115.700 0.050 0.000 2.610 125 S HA 0.371 4.843 4.470 0.003 0.000 0.273 125 S C 1.494 176.112 174.600 0.029 0.000 1.274 125 S CA -0.009 58.202 58.200 0.018 0.000 1.023 125 S CB 1.039 64.239 63.200 -0.001 0.000 0.962 125 S HN 0.587 nan 8.310 nan 0.000 0.523 126 A N 2.023 124.850 122.820 0.013 0.000 1.978 126 A HA -0.105 4.216 4.320 0.003 0.000 0.220 126 A C 2.010 179.605 177.584 0.018 0.000 1.170 126 A CA 2.000 54.047 52.037 0.017 0.000 0.636 126 A CB -0.753 18.249 19.000 0.003 0.000 0.810 126 A HN 0.857 nan 8.150 nan 0.000 0.448 127 S N -0.609 115.092 115.700 0.002 0.000 2.605 127 S HA 0.102 4.574 4.470 0.003 0.000 0.217 127 S C -0.099 174.479 174.600 -0.038 0.000 0.958 127 S CA -0.296 57.896 58.200 -0.013 0.000 0.919 127 S CB -0.276 62.911 63.200 -0.022 0.000 0.780 127 S HN 0.378 nan 8.310 nan 0.000 0.507 128 D N 2.838 123.220 120.400 -0.030 0.000 2.399 128 D HA 0.335 4.977 4.640 0.003 0.000 0.241 128 D C -0.574 175.604 176.300 -0.204 0.000 1.133 128 D CA 0.429 54.349 54.000 -0.134 0.000 0.890 128 D CB 0.976 41.737 40.800 -0.066 0.000 1.201 128 D HN 0.408 nan 8.370 nan 0.000 0.432 129 D N 0.654 120.804 120.400 -0.417 0.000 2.375 129 D HA 0.328 4.970 4.640 0.003 0.000 0.247 129 D C -1.421 174.501 176.300 -0.629 0.000 1.061 129 D CA -0.545 53.254 54.000 -0.335 0.000 0.834 129 D CB 0.425 41.112 40.800 -0.188 0.000 1.247 129 D HN 0.089 nan 8.370 nan 0.000 0.489 130 F N 2.642 122.585 119.950 -0.011 0.000 2.532 130 F HA 0.532 5.060 4.527 0.002 0.000 0.365 130 F C 0.611 176.407 175.800 -0.007 0.000 1.112 130 F CA -1.015 56.979 58.000 -0.010 0.000 1.082 130 F CB 1.472 40.465 39.000 -0.013 0.000 1.319 130 F HN 0.411 nan 8.300 nan 0.000 0.457 131 A N 2.113 124.985 122.820 0.087 0.000 2.483 131 A HA 0.607 4.928 4.320 0.003 0.000 0.238 131 A C 0.492 178.117 177.584 0.068 0.000 1.070 131 A CA -0.117 51.954 52.037 0.057 0.000 0.770 131 A CB 0.075 19.087 19.000 0.021 0.000 1.008 131 A HN 0.869 nan 8.150 nan 0.000 0.497 132 A N 0.949 123.797 122.820 0.047 0.000 2.498 132 A HA 0.501 4.823 4.320 0.003 0.000 0.239 132 A C 1.585 179.188 177.584 0.032 0.000 1.068 132 A CA 0.805 52.865 52.037 0.038 0.000 0.766 132 A CB -0.494 18.522 19.000 0.026 0.000 1.003 132 A HN 2.733 nan 8.150 nan 0.000 0.497 133 G N 1.376 110.194 108.800 0.030 0.000 2.254 133 G HA2 -0.196 3.766 3.960 0.003 0.000 0.225 133 G HA3 -0.196 3.766 3.960 0.003 0.000 0.225 133 G C 0.498 175.417 174.900 0.032 0.000 1.003 133 G CA 0.277 45.393 45.100 0.026 0.000 0.622 133 G HN 1.227 nan 8.290 nan 0.000 0.507 134 T N 2.628 117.210 114.554 0.046 0.000 2.916 134 T HA 0.467 4.819 4.350 0.003 0.000 0.303 134 T C 0.416 175.144 174.700 0.046 0.000 1.025 134 T CA 0.975 63.110 62.100 0.058 0.000 1.142 134 T CB 1.264 70.192 68.868 0.100 0.000 0.947 134 T HN 0.251 nan 8.240 nan 0.000 0.544 135 T N 3.638 118.217 114.554 0.043 0.000 2.771 135 T HA 0.440 4.791 4.350 0.003 0.000 0.291 135 T C 0.190 174.910 174.700 0.034 0.000 0.954 135 T CA -0.577 61.542 62.100 0.032 0.000 1.045 135 T CB 0.077 68.964 68.868 0.032 0.000 0.917 135 T HN 0.707 nan 8.240 nan 0.000 0.484 136 C N 2.536 121.842 119.300 0.010 0.000 3.017 136 C HA 0.873 5.335 4.460 0.003 0.000 0.380 136 C C -0.140 174.832 174.990 -0.029 0.000 1.583 136 C CA -0.662 58.352 59.018 -0.006 0.000 1.616 136 C CB 1.598 29.310 27.740 -0.046 0.000 2.145 136 C HN 0.613 nan 8.230 nan 0.000 0.466 137 V N 0.384 120.255 119.914 -0.071 0.000 2.789 137 V HA 0.730 4.851 4.120 0.003 0.000 0.311 137 V C -0.274 175.676 176.094 -0.240 0.000 1.073 137 V CA -0.142 62.068 62.300 -0.151 0.000 0.921 137 V CB 1.901 33.607 31.823 -0.194 0.000 1.009 137 V HN 0.956 nan 8.190 nan 0.000 0.426 138 T N 2.412 116.814 114.554 -0.255 0.000 2.893 138 T HA 0.796 5.148 4.350 0.003 0.000 0.291 138 T C -0.479 174.015 174.700 -0.344 0.000 1.028 138 T CA -0.049 61.898 62.100 -0.255 0.000 0.995 138 T CB 1.615 70.392 68.868 -0.152 0.000 1.051 138 T HN 1.065 nan 8.240 nan 0.000 0.470 139 T N 0.346 114.679 114.554 -0.367 0.000 2.901 139 T HA 0.945 5.297 4.350 0.003 0.000 0.293 139 T C 0.026 174.542 174.700 -0.306 0.000 1.084 139 T CA -0.351 61.492 62.100 -0.427 0.000 1.008 139 T CB 1.667 70.126 68.868 -0.681 0.000 1.170 139 T HN 1.236 nan 8.240 nan 0.000 0.509 140 G N -0.714 107.855 108.800 -0.384 0.000 2.321 140 G HA2 0.342 4.303 3.960 0.003 0.000 0.298 140 G HA3 0.342 4.303 3.960 0.003 0.000 0.298 140 G C -1.412 173.259 174.900 -0.383 0.000 1.385 140 G CA -0.848 44.072 45.100 -0.301 0.000 0.856 140 G HN 0.693 nan 8.290 nan 0.000 0.584 141 W N 1.303 122.503 121.300 -0.166 0.000 3.015 141 W HA 0.414 5.075 4.660 0.002 0.000 0.429 141 W C 1.059 177.471 176.519 -0.178 0.000 0.976 141 W CA -0.160 57.010 57.345 -0.293 0.000 2.086 141 W CB 0.947 29.994 29.460 -0.688 0.000 1.125 141 W HN 0.834 nan 8.180 nan 0.000 0.721 142 G N 0.774 109.640 108.800 0.110 0.000 2.651 142 G HA2 0.326 4.288 3.960 0.003 0.000 0.260 142 G HA3 0.326 4.288 3.960 0.003 0.000 0.260 142 G C 0.056 175.007 174.900 0.085 0.000 1.216 142 G CA -0.694 44.480 45.100 0.122 0.000 0.913 142 G HN -0.010 nan 8.290 nan 0.000 0.535 143 L N -0.035 121.252 121.223 0.106 0.000 2.559 143 L HA 0.024 4.366 4.340 0.003 0.000 0.282 143 L C 1.937 178.852 176.870 0.074 0.000 1.232 143 L CA 0.503 55.404 54.840 0.103 0.000 0.885 143 L CB 0.514 42.664 42.059 0.151 0.000 1.131 143 L HN 0.793 nan 8.230 nan 0.000 0.498 144 T N -0.475 114.115 114.554 0.060 0.000 3.069 144 T HA 0.173 4.524 4.350 0.003 0.000 0.252 144 T C 0.645 175.378 174.700 0.055 0.000 1.053 144 T CA -0.171 61.954 62.100 0.041 0.000 0.964 144 T CB 0.255 69.136 68.868 0.023 0.000 1.005 144 T HN 0.566 nan 8.240 nan 0.000 0.532 145 R N -0.184 120.364 120.500 0.080 0.000 2.536 145 R HA 0.397 4.739 4.340 0.003 0.000 0.269 145 R C -2.055 174.331 176.300 0.144 0.000 1.113 145 R CA -0.674 55.481 56.100 0.092 0.000 0.948 145 R CB 1.775 32.106 30.300 0.053 0.000 1.237 145 R HN 0.250 nan 8.270 nan 0.000 0.441 146 Y N 0.000 120.314 120.300 0.024 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758