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 1np8_1_A DATA FIRST_RESID 11 DATA SEQUENCE SEEERQFRKL FVQLAGDDME VSATELMNIL NKVVTRHPDL KTDGFGIDTC DATA SEQUENCE RSMVAVMDSD TTGKLGFEEF KYLWNNIKKW QGIYKRFDTD RSGTIGSNEL DATA SEQUENCE PGAFEAAGFH LNQHIYSMII RRYSDETGNM DFDNFISCLV RLDAMFRAF 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.633 174.600 0.055 0.000 1.055 11 S CA 0.000 58.226 58.200 0.043 0.000 1.107 11 S CB 0.000 63.219 63.200 0.032 0.000 0.593 12 E N 2.054 122.287 120.200 0.054 0.000 2.045 12 E HA 0.198 4.546 4.350 -0.004 0.000 0.190 12 E C 1.659 178.312 176.600 0.088 0.000 0.968 12 E CA 1.646 58.084 56.400 0.063 0.000 0.813 12 E CB -0.389 29.342 29.700 0.052 0.000 0.780 12 E HN 0.553 nan 8.360 nan 0.000 0.455 13 E N 0.290 120.543 120.200 0.088 0.000 2.267 13 E HA -0.265 4.083 4.350 -0.004 0.000 0.197 13 E C 1.772 178.476 176.600 0.173 0.000 0.998 13 E CA 1.177 57.649 56.400 0.120 0.000 0.830 13 E CB 0.005 29.758 29.700 0.089 0.000 0.751 13 E HN 0.406 nan 8.360 nan 0.000 0.491 14 E N 0.286 120.575 120.200 0.149 0.000 2.051 14 E HA -0.155 4.193 4.350 -0.004 0.000 0.189 14 E C 2.127 178.870 176.600 0.239 0.000 0.979 14 E CA 0.523 57.044 56.400 0.202 0.000 0.803 14 E CB 0.107 29.890 29.700 0.139 0.000 0.761 14 E HN 0.177 nan 8.360 nan 0.000 0.451 15 R N 0.371 120.962 120.500 0.153 0.000 2.096 15 R HA -0.166 4.172 4.340 -0.004 0.000 0.235 15 R C 2.621 178.997 176.300 0.126 0.000 1.127 15 R CA 1.875 58.045 56.100 0.117 0.000 0.968 15 R CB -0.242 30.102 30.300 0.073 0.000 0.861 15 R HN 0.435 nan 8.270 nan 0.000 0.440 16 Q N -0.466 119.423 119.800 0.148 0.000 2.331 16 Q HA -0.095 4.243 4.340 -0.004 0.000 0.203 16 Q C 1.752 177.864 176.000 0.187 0.000 0.944 16 Q CA 0.812 56.697 55.803 0.136 0.000 0.892 16 Q CB -0.295 28.517 28.738 0.123 0.000 0.983 16 Q HN 0.284 nan 8.270 nan 0.000 0.482 17 F N 2.577 122.616 119.950 0.148 0.000 2.134 17 F HA -0.072 4.454 4.527 -0.003 0.000 0.299 17 F C 2.395 178.360 175.800 0.274 0.000 1.097 17 F CA 1.492 59.610 58.000 0.196 0.000 1.264 17 F CB -0.137 38.988 39.000 0.209 0.000 1.001 17 F HN -0.023 nan 8.300 nan 0.000 0.479 18 R N 1.037 121.617 120.500 0.134 0.000 2.091 18 R HA -0.160 4.178 4.340 -0.004 0.000 0.238 18 R C 2.166 178.459 176.300 -0.012 0.000 1.136 18 R CA 2.011 58.138 56.100 0.044 0.000 0.959 18 R CB -0.477 29.831 30.300 0.013 0.000 0.856 18 R HN 0.304 nan 8.270 nan 0.000 0.437 19 K N 0.036 120.433 120.400 -0.006 0.000 2.097 19 K HA -0.132 4.186 4.320 -0.004 0.000 0.206 19 K C 2.118 178.675 176.600 -0.071 0.000 1.049 19 K CA 1.498 57.768 56.287 -0.029 0.000 0.933 19 K CB -0.350 32.146 32.500 -0.007 0.000 0.717 19 K HN 0.229 nan 8.250 nan 0.000 0.442 20 L N 0.594 121.767 121.223 -0.084 0.000 2.012 20 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 20 L C 2.333 179.070 176.870 -0.221 0.000 1.073 20 L CA 1.399 56.156 54.840 -0.139 0.000 0.748 20 L CB -0.311 41.680 42.059 -0.113 0.000 0.891 20 L HN 0.087 nan 8.230 nan 0.000 0.431 21 F N -0.203 119.504 119.950 -0.405 0.000 2.075 21 F HA -0.217 4.308 4.527 -0.004 0.000 0.297 21 F C 2.144 177.790 175.800 -0.257 0.000 1.113 21 F CA 2.151 59.931 58.000 -0.367 0.000 1.218 21 F CB -0.648 38.214 39.000 -0.230 0.000 0.984 21 F HN -0.130 nan 8.300 nan 0.000 0.472 22 V N 0.596 120.369 119.914 -0.235 0.000 2.332 22 V HA -0.339 3.779 4.120 -0.004 0.000 0.248 22 V C 2.374 178.267 176.094 -0.335 0.000 1.055 22 V CA 2.197 64.313 62.300 -0.306 0.000 1.038 22 V CB -0.944 30.820 31.823 -0.098 0.000 0.651 22 V HN 0.466 nan 8.190 nan 0.000 0.450 23 Q N 0.092 119.736 119.800 -0.260 0.000 2.046 23 Q HA -0.188 4.150 4.340 -0.004 0.000 0.200 23 Q C 1.975 177.807 176.000 -0.280 0.000 0.975 23 Q CA 2.046 57.717 55.803 -0.221 0.000 0.836 23 Q CB -0.576 28.067 28.738 -0.158 0.000 0.896 23 Q HN 0.532 nan 8.270 nan 0.000 0.428 24 L N 0.099 121.101 121.223 -0.369 0.000 2.093 24 L HA 0.117 4.455 4.340 -0.004 0.000 0.208 24 L C 2.063 178.654 176.870 -0.465 0.000 1.085 24 L CA 2.014 56.611 54.840 -0.405 0.000 0.755 24 L CB -0.895 40.864 42.059 -0.501 0.000 0.904 24 L HN 0.263 nan 8.230 nan 0.000 0.435 25 A N -0.647 121.785 122.820 -0.647 0.000 2.067 25 A HA 0.302 4.620 4.320 -0.004 0.000 0.219 25 A C 1.640 179.010 177.584 -0.357 0.000 1.158 25 A CA 1.017 52.694 52.037 -0.600 0.000 0.661 25 A CB -1.308 17.134 19.000 -0.930 0.000 0.801 25 A HN 0.751 nan 8.150 nan 0.000 0.452 26 G N -0.588 108.031 108.800 -0.301 0.000 2.575 26 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.267 26 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.267 26 G C 0.425 175.229 174.900 -0.160 0.000 1.264 26 G CA 0.472 45.454 45.100 -0.197 0.000 0.935 26 G HN 0.250 nan 8.290 nan 0.000 0.568 27 D N 0.814 121.145 120.400 -0.115 0.000 2.123 27 D HA -0.044 4.594 4.640 -0.004 0.000 0.196 27 D C 2.173 178.428 176.300 -0.075 0.000 0.992 27 D CA 1.973 55.922 54.000 -0.085 0.000 0.833 27 D CB -0.330 40.431 40.800 -0.064 0.000 0.954 27 D HN 0.604 nan 8.370 nan 0.000 0.455 28 D N -0.822 119.530 120.400 -0.079 0.000 2.363 28 D HA -0.089 4.549 4.640 -0.004 0.000 0.226 28 D C 0.937 177.205 176.300 -0.054 0.000 1.020 28 D CA 0.099 54.065 54.000 -0.056 0.000 0.892 28 D CB -0.482 40.291 40.800 -0.045 0.000 0.900 28 D HN 0.202 nan 8.370 nan 0.000 0.531 29 M N -1.109 118.431 119.600 -0.101 0.000 2.856 29 M HA -0.227 4.251 4.480 -0.004 0.000 0.189 29 M C -0.786 175.481 176.300 -0.055 0.000 0.612 29 M CA 1.136 56.377 55.300 -0.099 0.000 0.673 29 M CB -1.627 30.969 32.600 -0.007 0.000 2.440 29 M HN 0.186 nan 8.290 nan 0.000 0.437 30 E N -0.320 119.823 120.200 -0.096 0.000 2.367 30 E HA 0.578 4.926 4.350 -0.004 0.000 0.273 30 E C -0.795 175.718 176.600 -0.145 0.000 0.903 30 E CA -0.901 55.493 56.400 -0.010 0.000 0.764 30 E CB 2.930 32.671 29.700 0.068 0.000 1.252 30 E HN -0.020 nan 8.360 nan 0.000 0.446 31 V N 2.524 122.369 119.914 -0.115 0.000 2.408 31 V HA 0.091 4.209 4.120 -0.004 0.000 0.267 31 V C 0.513 176.562 176.094 -0.075 0.000 1.047 31 V CA -0.149 62.026 62.300 -0.209 0.000 0.937 31 V CB 0.613 32.213 31.823 -0.372 0.000 0.999 31 V HN 0.722 nan 8.190 nan 0.000 0.472 32 S N 4.865 120.514 115.700 -0.085 0.000 2.655 32 S HA 0.551 5.019 4.470 -0.004 0.000 0.265 32 S C 1.454 176.051 174.600 -0.006 0.000 1.240 32 S CA 0.010 58.192 58.200 -0.029 0.000 0.986 32 S CB 1.565 64.744 63.200 -0.036 0.000 0.985 32 S HN 0.901 nan 8.310 nan 0.000 0.562 33 A N 0.935 123.767 122.820 0.021 0.000 1.933 33 A HA -0.009 4.309 4.320 -0.004 0.000 0.218 33 A C 2.208 179.812 177.584 0.034 0.000 1.175 33 A CA 2.108 54.172 52.037 0.044 0.000 0.628 33 A CB -1.877 17.153 19.000 0.050 0.000 0.814 33 A HN 0.880 nan 8.150 nan 0.000 0.444 34 T N 0.061 114.623 114.554 0.012 0.000 2.737 34 T HA -0.119 4.229 4.350 -0.004 0.000 0.265 34 T C 1.736 176.428 174.700 -0.014 0.000 1.038 34 T CA 1.636 63.740 62.100 0.007 0.000 1.144 34 T CB -0.264 68.601 68.868 -0.004 0.000 0.866 34 T HN 0.687 nan 8.240 nan 0.000 0.434 35 E N 0.694 120.863 120.200 -0.051 0.000 2.110 35 E HA -0.073 4.275 4.350 -0.004 0.000 0.193 35 E C 2.103 178.653 176.600 -0.084 0.000 0.988 35 E CA 0.619 56.959 56.400 -0.100 0.000 0.804 35 E CB -0.230 29.364 29.700 -0.176 0.000 0.745 35 E HN 0.212 nan 8.360 nan 0.000 0.458 36 L N 0.906 122.109 121.223 -0.033 0.000 2.056 36 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 36 L C 2.290 179.178 176.870 0.029 0.000 1.078 36 L CA 1.634 56.500 54.840 0.043 0.000 0.749 36 L CB -0.346 41.780 42.059 0.112 0.000 0.901 36 L HN 0.159 nan 8.230 nan 0.000 0.433 37 M N -0.765 118.857 119.600 0.037 0.000 2.108 37 M HA -0.249 4.229 4.480 -0.004 0.000 0.261 37 M C 1.850 178.178 176.300 0.047 0.000 1.066 37 M CA 1.976 57.313 55.300 0.062 0.000 1.107 37 M CB -0.290 32.367 32.600 0.096 0.000 1.356 37 M HN 0.365 nan 8.290 nan 0.000 0.406 38 N N 0.806 119.521 118.700 0.025 0.000 2.084 38 N HA -0.152 4.585 4.740 -0.004 0.000 0.190 38 N C 1.648 177.173 175.510 0.026 0.000 1.030 38 N CA 1.569 54.633 53.050 0.023 0.000 0.849 38 N CB -0.641 37.841 38.487 -0.009 0.000 1.012 38 N HN 0.421 nan 8.380 nan 0.000 0.423 39 I N 1.127 121.699 120.570 0.003 0.000 2.315 39 I HA -0.104 4.064 4.170 -0.004 0.000 0.248 39 I C 1.876 178.071 176.117 0.129 0.000 1.117 39 I CA 0.880 62.200 61.300 0.033 0.000 1.404 39 I CB -0.097 37.868 38.000 -0.060 0.000 1.071 39 I HN 0.046 nan 8.210 nan 0.000 0.419 40 L N 0.171 121.413 121.223 0.032 0.000 2.109 40 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 40 L C 2.058 178.914 176.870 -0.022 0.000 1.086 40 L CA 0.870 55.603 54.840 -0.179 0.000 0.760 40 L CB -0.850 40.659 42.059 -0.918 0.000 0.910 40 L HN 0.262 nan 8.230 nan 0.000 0.437 41 N N 0.315 119.077 118.700 0.103 0.000 2.331 41 N HA -0.169 4.569 4.740 -0.004 0.000 0.180 41 N C 1.724 177.348 175.510 0.190 0.000 1.019 41 N CA 0.900 54.094 53.050 0.240 0.000 0.881 41 N CB -0.043 38.567 38.487 0.206 0.000 0.972 41 N HN 0.324 nan 8.380 nan 0.000 0.435 42 K N 0.887 121.377 120.400 0.150 0.000 2.148 42 K HA -0.014 4.304 4.320 -0.004 0.000 0.204 42 K C 1.623 178.335 176.600 0.186 0.000 1.050 42 K CA 0.607 56.979 56.287 0.142 0.000 0.942 42 K CB 0.181 32.752 32.500 0.117 0.000 0.724 42 K HN -0.130 nan 8.250 nan 0.000 0.446 43 V N 1.227 121.283 119.914 0.236 0.000 2.295 43 V HA -0.230 3.888 4.120 -0.004 0.000 0.246 43 V C 2.305 178.545 176.094 0.243 0.000 1.049 43 V CA 1.843 64.304 62.300 0.268 0.000 1.024 43 V CB -0.192 31.785 31.823 0.256 0.000 0.648 43 V HN 0.386 nan 8.190 nan 0.000 0.447 44 V N -2.667 117.393 119.914 0.244 0.000 2.809 44 V HA -0.151 3.967 4.120 -0.004 0.000 0.256 44 V C 2.176 178.355 176.094 0.141 0.000 1.080 44 V CA 2.077 64.487 62.300 0.183 0.000 1.102 44 V CB -1.402 30.584 31.823 0.271 0.000 0.705 44 V HN 0.520 nan 8.190 nan 0.000 0.475 45 T N 0.892 115.530 114.554 0.140 0.000 2.788 45 T HA -0.103 4.245 4.350 -0.004 0.000 0.268 45 T C 1.995 176.723 174.700 0.047 0.000 1.044 45 T CA 2.037 64.191 62.100 0.090 0.000 1.139 45 T CB -0.274 68.645 68.868 0.085 0.000 0.867 45 T HN 0.549 nan 8.240 nan 0.000 0.454 46 R N 0.151 120.679 120.500 0.047 0.000 2.275 46 R HA 0.087 4.425 4.340 -0.004 0.000 0.199 46 R C 0.313 176.434 176.300 -0.299 0.000 0.989 46 R CA 0.586 56.628 56.100 -0.098 0.000 1.016 46 R CB 0.183 30.424 30.300 -0.098 0.000 0.918 46 R HN 0.460 nan 8.270 nan 0.000 0.473 47 H N 0.837 119.893 119.070 -0.024 0.000 2.675 47 H HA 0.157 4.711 4.556 -0.004 0.000 0.258 47 H C -1.904 173.394 175.328 -0.050 0.000 1.271 47 H CA -1.854 54.160 56.048 -0.056 0.000 1.462 47 H CB 1.608 31.294 29.762 -0.128 0.000 1.467 47 H HN -0.015 nan 8.280 nan 0.000 0.501 48 P HA -0.103 nan 4.420 nan 0.000 0.234 48 P C 0.691 178.018 177.300 0.044 0.000 1.167 48 P CA 0.648 63.770 63.100 0.036 0.000 0.763 48 P CB 0.270 31.981 31.700 0.019 0.000 0.835 49 D N -0.483 119.950 120.400 0.056 0.000 2.363 49 D HA -0.044 4.594 4.640 -0.004 0.000 0.226 49 D C 0.555 176.897 176.300 0.071 0.000 1.020 49 D CA 0.235 54.271 54.000 0.060 0.000 0.892 49 D CB -0.680 40.161 40.800 0.068 0.000 0.900 49 D HN 0.242 nan 8.370 nan 0.000 0.531 50 L N 0.624 121.867 121.223 0.033 0.000 2.280 50 L HA 0.297 4.635 4.340 -0.004 0.000 0.287 50 L C 0.478 177.394 176.870 0.077 0.000 1.023 50 L CA -0.933 53.914 54.840 0.012 0.000 0.819 50 L CB 1.565 43.428 42.059 -0.327 0.000 1.212 50 L HN -0.192 nan 8.230 nan 0.000 0.420 51 K N 2.328 122.825 120.400 0.161 0.000 2.350 51 K HA 0.400 4.718 4.320 -0.004 0.000 0.279 51 K C -0.328 176.355 176.600 0.137 0.000 1.027 51 K CA 0.182 56.549 56.287 0.134 0.000 0.969 51 K CB 0.944 33.525 32.500 0.136 0.000 0.954 51 K HN 0.632 nan 8.250 nan 0.000 0.474 52 T N 1.366 115.975 114.554 0.092 0.000 2.786 52 T HA 0.142 4.489 4.350 -0.004 0.000 0.316 52 T C -1.680 173.039 174.700 0.033 0.000 1.503 52 T CA -0.748 61.387 62.100 0.059 0.000 1.019 52 T CB 0.894 69.815 68.868 0.088 0.000 1.415 52 T HN 0.735 nan 8.240 nan 0.000 0.496 53 D N 0.650 121.046 120.400 -0.007 0.000 2.696 53 D HA 0.456 5.094 4.640 -0.004 0.000 0.269 53 D C 0.952 177.256 176.300 0.006 0.000 1.319 53 D CA 0.364 54.368 54.000 0.007 0.000 0.826 53 D CB -0.070 40.731 40.800 0.002 0.000 1.086 53 D HN 1.197 nan 8.370 nan 0.000 0.481 54 G N 0.197 109.004 108.800 0.013 0.000 2.846 54 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.660 54 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.660 54 G C -0.948 173.947 174.900 -0.008 0.000 1.464 54 G CA -0.957 44.195 45.100 0.086 0.000 0.891 54 G HN 0.144 nan 8.290 nan 0.000 0.552 55 F N 1.861 121.873 119.950 0.104 0.000 2.350 55 F HA 0.541 5.066 4.527 -0.004 0.000 0.365 55 F C 1.389 177.235 175.800 0.075 0.000 1.122 55 F CA 0.403 58.458 58.000 0.092 0.000 1.139 55 F CB 1.342 40.406 39.000 0.107 0.000 1.220 55 F HN 0.749 nan 8.300 nan 0.000 0.499 56 G N 3.077 111.976 108.800 0.165 0.000 2.569 56 G HA2 0.161 4.118 3.960 -0.004 0.000 0.249 56 G HA3 0.161 4.118 3.960 -0.004 0.000 0.249 56 G C 1.136 176.116 174.900 0.134 0.000 1.216 56 G CA -0.476 44.697 45.100 0.122 0.000 0.845 56 G HN 0.862 nan 8.290 nan 0.000 0.568 57 I N -0.070 120.560 120.570 0.099 0.000 2.286 57 I HA -0.176 3.992 4.170 -0.004 0.000 0.248 57 I C 2.195 178.360 176.117 0.080 0.000 1.115 57 I CA 2.071 63.423 61.300 0.086 0.000 1.392 57 I CB -0.033 38.003 38.000 0.060 0.000 1.065 57 I HN 0.766 nan 8.210 nan 0.000 0.418 58 D N -0.398 120.043 120.400 0.068 0.000 2.092 58 D HA -0.281 4.357 4.640 -0.004 0.000 0.193 58 D C 2.126 178.470 176.300 0.074 0.000 0.994 58 D CA 2.144 56.178 54.000 0.058 0.000 0.828 58 D CB -0.105 40.720 40.800 0.041 0.000 0.963 58 D HN 0.259 nan 8.370 nan 0.000 0.450 59 T N -1.587 113.024 114.554 0.096 0.000 2.821 59 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 59 T C 2.045 176.829 174.700 0.140 0.000 1.046 59 T CA 1.357 63.529 62.100 0.120 0.000 1.139 59 T CB -0.670 68.284 68.868 0.143 0.000 0.871 59 T HN 0.333 nan 8.240 nan 0.000 0.454 60 C N 1.018 120.412 119.300 0.156 0.000 2.432 60 C HA 0.131 4.589 4.460 -0.004 0.000 0.280 60 C C 2.829 177.883 174.990 0.107 0.000 1.353 60 C CA 0.342 59.447 59.018 0.146 0.000 1.766 60 C CB -1.077 26.748 27.740 0.142 0.000 1.924 60 C HN 0.569 nan 8.230 nan 0.000 0.509 61 R N 1.194 121.745 120.500 0.086 0.000 2.090 61 R HA -0.090 4.248 4.340 -0.004 0.000 0.228 61 R C 2.392 178.731 176.300 0.065 0.000 1.110 61 R CA 1.788 57.928 56.100 0.067 0.000 0.973 61 R CB -0.300 30.031 30.300 0.053 0.000 0.869 61 R HN 0.682 nan 8.270 nan 0.000 0.440 62 S N 0.384 116.124 115.700 0.067 0.000 2.406 62 S HA -0.079 4.389 4.470 -0.004 0.000 0.228 62 S C 2.034 176.672 174.600 0.065 0.000 1.020 62 S CA 0.710 58.944 58.200 0.057 0.000 0.965 62 S CB -0.104 63.128 63.200 0.054 0.000 0.798 62 S HN 0.165 nan 8.310 nan 0.000 0.488 63 M N 1.058 120.709 119.600 0.085 0.000 2.086 63 M HA -0.041 4.436 4.480 -0.004 0.000 0.261 63 M C 2.283 178.644 176.300 0.102 0.000 1.067 63 M CA 1.304 56.661 55.300 0.097 0.000 1.116 63 M CB -0.673 32.001 32.600 0.123 0.000 1.348 63 M HN 0.246 nan 8.290 nan 0.000 0.407 64 V N 0.470 120.445 119.914 0.102 0.000 2.343 64 V HA -0.254 3.864 4.120 -0.004 0.000 0.247 64 V C 2.639 178.781 176.094 0.080 0.000 1.051 64 V CA 1.984 64.346 62.300 0.102 0.000 1.036 64 V CB -1.153 30.724 31.823 0.090 0.000 0.654 64 V HN 0.517 nan 8.190 nan 0.000 0.451 65 A N 0.530 123.387 122.820 0.063 0.000 1.908 65 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 65 A C 2.286 179.895 177.584 0.041 0.000 1.181 65 A CA 2.350 54.414 52.037 0.047 0.000 0.627 65 A CB -0.713 18.309 19.000 0.037 0.000 0.818 65 A HN 0.726 nan 8.150 nan 0.000 0.445 66 V N -4.382 115.559 119.914 0.044 0.000 3.306 66 V HA 0.064 4.182 4.120 -0.004 0.000 0.264 66 V C 1.724 177.847 176.094 0.048 0.000 1.149 66 V CA 1.235 63.554 62.300 0.033 0.000 1.143 66 V CB -0.318 31.517 31.823 0.019 0.000 0.767 66 V HN 0.398 nan 8.190 nan 0.000 0.476 67 M N 0.680 120.324 119.600 0.074 0.000 2.414 67 M HA 0.288 4.766 4.480 -0.004 0.000 0.251 67 M C 0.755 177.101 176.300 0.076 0.000 1.116 67 M CA 0.438 55.794 55.300 0.094 0.000 1.056 67 M CB -0.362 32.326 32.600 0.147 0.000 1.388 67 M HN 0.451 nan 8.290 nan 0.000 0.487 68 D N 1.067 121.507 120.400 0.067 0.000 2.671 68 D HA 0.102 4.740 4.640 -0.004 0.000 0.228 68 D C 0.784 177.105 176.300 0.036 0.000 1.102 68 D CA 0.152 54.188 54.000 0.060 0.000 1.044 68 D CB 0.317 41.153 40.800 0.059 0.000 1.113 68 D HN -0.029 nan 8.370 nan 0.000 0.480 69 S N 1.245 116.958 115.700 0.021 0.000 2.420 69 S HA -0.213 4.255 4.470 -0.004 0.000 0.237 69 S C 1.146 175.751 174.600 0.008 0.000 1.023 69 S CA 1.473 59.673 58.200 0.001 0.000 0.991 69 S CB -0.140 63.043 63.200 -0.027 0.000 0.792 69 S HN 0.707 nan 8.310 nan 0.000 0.488 70 D N -0.232 120.180 120.400 0.020 0.000 2.368 70 D HA 0.091 4.729 4.640 -0.004 0.000 0.218 70 D C 0.241 176.557 176.300 0.025 0.000 1.112 70 D CA 0.366 54.380 54.000 0.022 0.000 0.834 70 D CB -0.919 39.898 40.800 0.028 0.000 0.953 70 D HN 0.140 nan 8.370 nan 0.000 0.505 71 T N -1.217 113.353 114.554 0.027 0.000 4.146 71 T HA -0.262 4.086 4.350 -0.004 0.000 0.336 71 T C 1.161 175.878 174.700 0.029 0.000 0.762 71 T CA 1.405 63.521 62.100 0.026 0.000 1.914 71 T CB -2.883 65.997 68.868 0.020 0.000 1.897 71 T HN 0.579 nan 8.240 nan 0.000 0.862 72 T N -1.980 112.596 114.554 0.037 0.000 3.088 72 T HA 0.404 4.752 4.350 -0.004 0.000 0.259 72 T C 2.162 176.883 174.700 0.034 0.000 1.122 72 T CA 0.877 62.999 62.100 0.037 0.000 1.095 72 T CB 0.102 68.998 68.868 0.047 0.000 0.930 72 T HN 1.786 nan 8.240 nan 0.000 0.508 73 G N 0.828 109.651 108.800 0.037 0.000 2.195 73 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.246 73 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.246 73 G C -0.021 174.903 174.900 0.041 0.000 0.984 73 G CA 0.254 45.374 45.100 0.034 0.000 0.633 73 G HN 0.729 nan 8.290 nan 0.000 0.525 74 K N -1.216 119.215 120.400 0.052 0.000 2.430 74 K HA 0.731 5.049 4.320 -0.004 0.000 0.268 74 K C -1.332 175.327 176.600 0.098 0.000 1.043 74 K CA -1.180 55.144 56.287 0.062 0.000 0.899 74 K CB 1.309 33.833 32.500 0.040 0.000 1.472 74 K HN -0.027 nan 8.250 nan 0.000 0.451 75 L N 1.814 123.116 121.223 0.132 0.000 2.257 75 L HA 0.381 4.719 4.340 -0.004 0.000 0.290 75 L C 0.636 177.679 176.870 0.290 0.000 1.044 75 L CA 0.221 55.186 54.840 0.210 0.000 0.810 75 L CB 0.590 42.822 42.059 0.289 0.000 1.193 75 L HN 0.786 nan 8.230 nan 0.000 0.425 76 G N 1.675 110.626 108.800 0.253 0.000 2.563 76 G HA2 0.157 4.115 3.960 -0.004 0.000 0.283 76 G HA3 0.157 4.115 3.960 -0.004 0.000 0.283 76 G C 0.692 175.687 174.900 0.159 0.000 1.309 76 G CA -0.337 44.945 45.100 0.302 0.000 1.022 76 G HN 0.528 nan 8.290 nan 0.000 0.501 77 F N 0.200 119.916 119.950 -0.391 0.000 2.043 77 F HA -0.167 4.358 4.527 -0.003 0.000 0.297 77 F C 2.681 178.322 175.800 -0.266 0.000 1.118 77 F CA 2.508 59.902 58.000 -1.010 0.000 1.202 77 F CB 0.020 38.522 39.000 -0.830 0.000 0.965 77 F HN 0.427 nan 8.300 nan 0.000 0.482 78 E N 0.444 120.521 120.200 -0.206 0.000 2.058 78 E HA -0.227 4.121 4.350 -0.004 0.000 0.194 78 E C 2.142 178.682 176.600 -0.100 0.000 0.997 78 E CA 1.797 58.084 56.400 -0.190 0.000 0.801 78 E CB -0.523 29.164 29.700 -0.023 0.000 0.746 78 E HN 0.648 nan 8.360 nan 0.000 0.450 79 E N 0.092 120.296 120.200 0.005 0.000 2.031 79 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 79 E C 1.981 178.676 176.600 0.159 0.000 0.994 79 E CA 0.931 57.386 56.400 0.091 0.000 0.800 79 E CB -0.316 29.458 29.700 0.124 0.000 0.752 79 E HN 0.140 nan 8.360 nan 0.000 0.447 80 F N 2.259 122.238 119.950 0.049 0.000 2.171 80 F HA -0.153 4.372 4.527 -0.003 0.000 0.300 80 F C 2.260 178.157 175.800 0.161 0.000 1.090 80 F CA 1.514 59.600 58.000 0.143 0.000 1.293 80 F CB -0.040 39.115 39.000 0.258 0.000 1.013 80 F HN -0.205 nan 8.300 nan 0.000 0.486 81 K N -0.941 119.413 120.400 -0.076 0.000 2.032 81 K HA -0.297 4.021 4.320 -0.004 0.000 0.209 81 K C 2.284 178.671 176.600 -0.356 0.000 1.048 81 K CA 1.945 58.050 56.287 -0.303 0.000 0.927 81 K CB -0.811 31.367 32.500 -0.536 0.000 0.712 81 K HN 0.402 nan 8.250 nan 0.000 0.441 82 Y N 1.233 121.351 120.300 -0.303 0.000 2.145 82 Y HA -0.253 4.295 4.550 -0.003 0.000 0.286 82 Y C 1.975 177.696 175.900 -0.297 0.000 1.145 82 Y CA 1.694 59.633 58.100 -0.269 0.000 1.148 82 Y CB -0.454 37.902 38.460 -0.174 0.000 0.981 82 Y HN 0.158 nan 8.280 nan 0.000 0.507 83 L N 0.030 121.113 121.223 -0.234 0.000 2.017 83 L HA -0.210 4.128 4.340 -0.004 0.000 0.208 83 L C 2.377 178.986 176.870 -0.434 0.000 1.073 83 L CA 2.131 56.792 54.840 -0.299 0.000 0.745 83 L CB -1.335 40.711 42.059 -0.022 0.000 0.894 83 L HN 0.609 nan 8.230 nan 0.000 0.432 84 W N 0.321 121.202 121.300 -0.698 0.000 2.358 84 W HA -0.265 4.394 4.660 -0.002 0.000 0.303 84 W C 2.147 178.326 176.519 -0.568 0.000 1.208 84 W CA 1.561 58.507 57.345 -0.664 0.000 1.274 84 W CB -0.174 28.781 29.460 -0.842 0.000 1.138 84 W HN 0.339 nan 8.180 nan 0.000 0.515 85 N N 0.808 119.148 118.700 -0.601 0.000 2.166 85 N HA -0.187 4.551 4.740 -0.004 0.000 0.186 85 N C 1.214 176.247 175.510 -0.793 0.000 1.019 85 N CA 1.475 54.134 53.050 -0.651 0.000 0.856 85 N CB -0.966 37.191 38.487 -0.551 0.000 0.993 85 N HN 0.176 nan 8.380 nan 0.000 0.426 86 N N 0.930 119.025 118.700 -1.008 0.000 2.084 86 N HA -0.047 4.691 4.740 -0.004 0.000 0.190 86 N C 1.676 176.307 175.510 -1.466 0.000 1.030 86 N CA 0.498 52.646 53.050 -1.504 0.000 0.849 86 N CB -0.277 37.061 38.487 -1.915 0.000 1.012 86 N HN 0.155 nan 8.380 nan 0.000 0.423 87 I N 1.655 121.646 120.570 -0.965 0.000 2.151 87 I HA -0.246 3.922 4.170 -0.004 0.000 0.243 87 I C 1.973 177.817 176.117 -0.456 0.000 1.080 87 I CA 1.311 62.289 61.300 -0.537 0.000 1.339 87 I CB -0.954 36.736 38.000 -0.516 0.000 1.039 87 I HN 0.092 nan 8.210 nan 0.000 0.409 88 K N 0.919 120.906 120.400 -0.688 0.000 2.057 88 K HA -0.193 4.125 4.320 -0.004 0.000 0.207 88 K C 1.993 178.430 176.600 -0.273 0.000 1.049 88 K CA 1.206 57.201 56.287 -0.487 0.000 0.931 88 K CB -0.568 31.595 32.500 -0.562 0.000 0.714 88 K HN 0.387 nan 8.250 nan 0.000 0.440 89 K N -0.188 119.994 120.400 -0.363 0.000 2.026 89 K HA -0.151 4.167 4.320 -0.004 0.000 0.208 89 K C 1.876 178.505 176.600 0.049 0.000 1.048 89 K CA 1.302 57.464 56.287 -0.208 0.000 0.929 89 K CB -0.115 32.181 32.500 -0.340 0.000 0.713 89 K HN 0.087 nan 8.250 nan 0.000 0.439 90 W N 1.782 123.065 121.300 -0.028 0.000 2.374 90 W HA -0.110 4.547 4.660 -0.005 0.000 0.288 90 W C 2.176 178.896 176.519 0.336 0.000 1.218 90 W CA 0.737 58.163 57.345 0.135 0.000 1.245 90 W CB -0.904 28.554 29.460 -0.003 0.000 1.126 90 W HN 0.429 nan 8.180 nan 0.000 0.545 91 Q N -0.025 120.026 119.800 0.419 0.000 2.119 91 Q HA -0.081 4.257 4.340 -0.004 0.000 0.201 91 Q C 2.382 178.534 176.000 0.253 0.000 0.972 91 Q CA 1.881 57.924 55.803 0.400 0.000 0.847 91 Q CB -0.555 28.275 28.738 0.154 0.000 0.903 91 Q HN 0.195 nan 8.270 nan 0.000 0.433 92 G N 0.974 109.876 108.800 0.170 0.000 2.402 92 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.216 92 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.216 92 G C 1.393 176.435 174.900 0.237 0.000 1.162 92 G CA 0.663 45.846 45.100 0.138 0.000 0.777 92 G HN 0.335 nan 8.290 nan 0.000 0.539 93 I N -0.821 119.954 120.570 0.342 0.000 2.179 93 I HA -0.165 4.003 4.170 -0.004 0.000 0.242 93 I C 2.409 178.793 176.117 0.446 0.000 1.088 93 I CA 1.139 62.715 61.300 0.461 0.000 1.357 93 I CB -0.281 37.993 38.000 0.455 0.000 1.051 93 I HN 0.221 nan 8.210 nan 0.000 0.409 94 Y N 1.851 122.275 120.300 0.206 0.000 2.081 94 Y HA -0.396 4.152 4.550 -0.002 0.000 0.280 94 Y C 2.702 178.613 175.900 0.017 0.000 1.163 94 Y CA 2.324 60.373 58.100 -0.085 0.000 1.135 94 Y CB -0.205 38.241 38.460 -0.023 0.000 0.970 94 Y HN 0.004 nan 8.280 nan 0.000 0.498 95 K N -0.023 120.537 120.400 0.266 0.000 2.026 95 K HA -0.210 4.108 4.320 -0.004 0.000 0.208 95 K C 2.304 178.937 176.600 0.055 0.000 1.048 95 K CA 1.623 57.988 56.287 0.130 0.000 0.929 95 K CB -0.220 32.345 32.500 0.108 0.000 0.713 95 K HN 0.272 nan 8.250 nan 0.000 0.439 96 R N -0.673 119.881 120.500 0.090 0.000 2.081 96 R HA -0.110 4.228 4.340 -0.004 0.000 0.235 96 R C 2.043 178.250 176.300 -0.154 0.000 1.131 96 R CA 1.718 57.799 56.100 -0.030 0.000 0.960 96 R CB -0.246 30.041 30.300 -0.021 0.000 0.856 96 R HN 0.215 nan 8.270 nan 0.000 0.436 97 F N 0.264 120.187 119.950 -0.045 0.000 2.780 97 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 97 F C 0.777 176.495 175.800 -0.136 0.000 1.146 97 F CA 0.097 58.054 58.000 -0.072 0.000 1.428 97 F CB 0.014 38.986 39.000 -0.046 0.000 1.115 97 F HN -0.101 nan 8.300 nan 0.000 0.583 98 D N 0.311 120.675 120.400 -0.059 0.000 2.608 98 D HA 0.000 4.638 4.640 -0.004 0.000 0.224 98 D C 1.368 177.620 176.300 -0.079 0.000 1.123 98 D CA 0.228 54.148 54.000 -0.132 0.000 1.030 98 D CB -0.012 40.655 40.800 -0.221 0.000 1.093 98 D HN 0.194 nan 8.370 nan 0.000 0.497 99 T N -1.183 113.334 114.554 -0.061 0.000 3.035 99 T HA -0.158 4.190 4.350 -0.004 0.000 0.268 99 T C 1.055 175.729 174.700 -0.044 0.000 1.109 99 T CA 0.614 62.678 62.100 -0.060 0.000 1.119 99 T CB -0.103 68.727 68.868 -0.065 0.000 0.900 99 T HN 0.311 nan 8.240 nan 0.000 0.503 100 D N 0.666 121.042 120.400 -0.041 0.000 2.328 100 D HA 0.058 4.695 4.640 -0.004 0.000 0.221 100 D C 0.437 176.719 176.300 -0.029 0.000 1.072 100 D CA -0.530 53.452 54.000 -0.030 0.000 0.850 100 D CB -0.632 40.153 40.800 -0.026 0.000 0.922 100 D HN 0.259 nan 8.370 nan 0.000 0.516 101 R N -0.200 120.279 120.500 -0.035 0.000 3.188 101 R HA -0.164 4.174 4.340 -0.004 0.000 0.247 101 R C 0.721 177.011 176.300 -0.016 0.000 0.918 101 R CA 0.839 56.925 56.100 -0.024 0.000 0.629 101 R CB -2.711 27.581 30.300 -0.014 0.000 1.087 101 R HN 0.430 nan 8.270 nan 0.000 0.462 102 S N -1.681 114.003 115.700 -0.027 0.000 2.511 102 S HA 0.272 4.739 4.470 -0.004 0.000 0.214 102 S C 1.595 176.201 174.600 0.009 0.000 0.997 102 S CA 0.255 58.448 58.200 -0.012 0.000 0.908 102 S CB 1.180 64.365 63.200 -0.025 0.000 0.803 102 S HN 1.110 nan 8.310 nan 0.000 0.504 103 G N 1.312 110.117 108.800 0.009 0.000 2.159 103 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.256 103 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.256 103 G C 0.202 175.189 174.900 0.144 0.000 0.977 103 G CA 0.606 45.758 45.100 0.087 0.000 0.652 103 G HN 1.353 nan 8.290 nan 0.000 0.531 104 T N -2.379 112.156 114.554 -0.031 0.000 2.865 104 T HA 0.753 5.101 4.350 -0.004 0.000 0.294 104 T C -0.683 173.806 174.700 -0.350 0.000 1.119 104 T CA -1.068 60.986 62.100 -0.077 0.000 1.007 104 T CB 2.512 71.391 68.868 0.019 0.000 1.225 104 T HN 0.377 nan 8.240 nan 0.000 0.515 105 I N 1.931 122.286 120.570 -0.359 0.000 2.354 105 I HA 0.536 4.704 4.170 -0.004 0.000 0.286 105 I C 0.977 177.012 176.117 -0.137 0.000 1.007 105 I CA -0.182 60.913 61.300 -0.341 0.000 1.167 105 I CB 0.651 38.370 38.000 -0.468 0.000 1.320 105 I HN 1.049 nan 8.210 nan 0.000 0.458 106 G N 3.577 112.318 108.800 -0.098 0.000 2.613 106 G HA2 0.349 4.307 3.960 -0.004 0.000 0.303 106 G HA3 0.349 4.307 3.960 -0.004 0.000 0.303 106 G C 0.777 175.661 174.900 -0.026 0.000 1.312 106 G CA -0.259 44.811 45.100 -0.050 0.000 1.036 106 G HN 0.511 nan 8.290 nan 0.000 0.513 107 S N 0.087 115.786 115.700 -0.001 0.000 2.380 107 S HA -0.170 4.298 4.470 -0.004 0.000 0.229 107 S C 2.041 176.684 174.600 0.072 0.000 1.043 107 S CA 1.557 59.790 58.200 0.055 0.000 1.038 107 S CB -0.191 63.045 63.200 0.059 0.000 0.872 107 S HN 0.572 nan 8.310 nan 0.000 0.456 108 N N 0.531 119.253 118.700 0.037 0.000 2.398 108 N HA 0.067 4.804 4.740 -0.004 0.000 0.188 108 N C 1.110 176.646 175.510 0.043 0.000 1.122 108 N CA 0.390 53.460 53.050 0.034 0.000 0.866 108 N CB 0.138 38.638 38.487 0.022 0.000 0.970 108 N HN 0.583 nan 8.380 nan 0.000 0.462 109 E N -0.208 120.013 120.200 0.034 0.000 2.330 109 E HA 0.106 4.454 4.350 -0.004 0.000 0.200 109 E C 1.602 178.218 176.600 0.026 0.000 0.922 109 E CA -0.355 56.083 56.400 0.063 0.000 0.935 109 E CB 0.366 30.078 29.700 0.019 0.000 0.917 109 E HN 0.012 nan 8.360 nan 0.000 0.491 110 L N 2.168 123.372 121.223 -0.031 0.000 1.971 110 L HA -0.120 4.218 4.340 -0.004 0.000 0.215 110 L C -0.734 176.046 176.870 -0.150 0.000 1.072 110 L CA 2.493 57.251 54.840 -0.136 0.000 0.758 110 L CB -1.537 40.412 42.059 -0.183 0.000 0.889 110 L HN 0.004 nan 8.230 nan 0.000 0.433 111 P HA -0.149 nan 4.420 nan 0.000 0.216 111 P C 1.635 178.902 177.300 -0.056 0.000 1.157 111 P CA 1.926 64.987 63.100 -0.065 0.000 0.880 111 P CB -0.352 31.294 31.700 -0.091 0.000 0.791 112 G N -0.351 108.433 108.800 -0.027 0.000 2.421 112 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.216 112 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.216 112 G C 1.656 176.175 174.900 -0.636 0.000 1.171 112 G CA 1.049 46.132 45.100 -0.029 0.000 0.775 112 G HN 0.340 nan 8.290 nan 0.000 0.543 113 A N 0.458 122.786 122.820 -0.820 0.000 1.877 113 A HA 0.099 4.417 4.320 -0.004 0.000 0.216 113 A C 2.256 179.732 177.584 -0.180 0.000 1.186 113 A CA 1.317 52.779 52.037 -0.959 0.000 0.620 113 A CB -0.644 18.220 19.000 -0.226 0.000 0.822 113 A HN 0.378 nan 8.150 nan 0.000 0.443 114 F N -0.305 119.515 119.950 -0.216 0.000 2.171 114 F HA -0.186 4.338 4.527 -0.005 0.000 0.300 114 F C 2.504 178.206 175.800 -0.163 0.000 1.090 114 F CA 1.283 59.221 58.000 -0.103 0.000 1.293 114 F CB -0.029 38.954 39.000 -0.028 0.000 1.013 114 F HN 0.395 nan 8.300 nan 0.000 0.486 115 E N 0.753 120.896 120.200 -0.096 0.000 2.051 115 E HA -0.247 4.101 4.350 -0.004 0.000 0.192 115 E C 2.286 178.785 176.600 -0.169 0.000 0.991 115 E CA 1.059 57.297 56.400 -0.269 0.000 0.799 115 E CB -0.144 29.420 29.700 -0.226 0.000 0.748 115 E HN 0.335 nan 8.360 nan 0.000 0.449 116 A N 0.807 123.543 122.820 -0.141 0.000 2.019 116 A HA -0.046 4.272 4.320 -0.004 0.000 0.219 116 A C 2.205 179.776 177.584 -0.022 0.000 1.164 116 A CA 1.530 53.551 52.037 -0.027 0.000 0.644 116 A CB -0.440 18.581 19.000 0.035 0.000 0.805 116 A HN 0.375 nan 8.150 nan 0.000 0.449 117 A N -1.987 120.794 122.820 -0.065 0.000 2.238 117 A HA 0.416 4.734 4.320 -0.004 0.000 0.208 117 A C 1.709 179.084 177.584 -0.348 0.000 1.177 117 A CA 1.194 53.215 52.037 -0.027 0.000 0.804 117 A CB -0.737 18.202 19.000 -0.101 0.000 0.823 117 A HN 1.835 nan 8.150 nan 0.000 0.482 118 G N -2.220 106.338 108.800 -0.403 0.000 2.144 118 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.218 118 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.218 118 G C -0.136 174.268 174.900 -0.827 0.000 0.988 118 G CA 0.050 44.797 45.100 -0.589 0.000 0.659 118 G HN 0.392 nan 8.290 nan 0.000 0.522 119 F N 0.001 119.830 119.950 -0.201 0.000 2.508 119 F HA 0.735 5.260 4.527 -0.003 0.000 0.325 119 F C 0.330 175.978 175.800 -0.254 0.000 1.090 119 F CA -1.033 56.841 58.000 -0.210 0.000 0.945 119 F CB 1.779 40.685 39.000 -0.157 0.000 1.156 119 F HN 0.036 nan 8.300 nan 0.000 0.463 120 H N 2.809 121.937 119.070 0.095 0.000 2.800 120 H HA 0.553 5.106 4.556 -0.005 0.000 0.322 120 H C -1.163 174.257 175.328 0.154 0.000 0.979 120 H CA -0.579 55.526 56.048 0.095 0.000 1.277 120 H CB 1.115 30.887 29.762 0.017 0.000 1.484 120 H HN 0.316 nan 8.280 nan 0.000 0.512 121 L N 2.859 124.253 121.223 0.285 0.000 2.334 121 L HA 0.343 4.681 4.340 -0.004 0.000 0.275 121 L C 0.693 177.693 176.870 0.217 0.000 1.036 121 L CA -0.581 54.442 54.840 0.305 0.000 0.807 121 L CB 1.074 43.340 42.059 0.345 0.000 1.231 121 L HN 0.740 nan 8.230 nan 0.000 0.438 122 N N 0.309 119.142 118.700 0.221 0.000 2.458 122 N HA 0.185 4.923 4.740 -0.004 0.000 0.271 122 N C 0.238 175.859 175.510 0.185 0.000 1.210 122 N CA -0.854 52.297 53.050 0.168 0.000 0.978 122 N CB 0.844 39.430 38.487 0.165 0.000 1.206 122 N HN 0.457 nan 8.380 nan 0.000 0.536 123 Q N 0.483 120.372 119.800 0.149 0.000 2.082 123 Q HA -0.323 4.015 4.340 -0.004 0.000 0.211 123 Q C 1.776 177.925 176.000 0.247 0.000 1.002 123 Q CA 2.052 57.958 55.803 0.171 0.000 0.868 123 Q CB -1.126 27.679 28.738 0.112 0.000 0.931 123 Q HN 0.801 nan 8.270 nan 0.000 0.414 124 H N -0.268 118.865 119.070 0.105 0.000 2.289 124 H HA -0.162 4.392 4.556 -0.004 0.000 0.294 124 H C 2.031 177.416 175.328 0.095 0.000 1.095 124 H CA 1.378 57.478 56.048 0.086 0.000 1.256 124 H CB 0.204 30.007 29.762 0.069 0.000 1.359 124 H HN 0.131 nan 8.280 nan 0.000 0.487 125 I N 0.254 120.931 120.570 0.179 0.000 2.252 125 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 125 I C 2.282 178.489 176.117 0.151 0.000 1.102 125 I CA 1.140 62.493 61.300 0.088 0.000 1.385 125 I CB -1.362 36.694 38.000 0.094 0.000 1.064 125 I HN 0.406 nan 8.210 nan 0.000 0.414 126 Y N 2.296 122.642 120.300 0.076 0.000 2.207 126 Y HA -0.302 4.246 4.550 -0.003 0.000 0.287 126 Y C 2.943 178.861 175.900 0.030 0.000 1.156 126 Y CA 2.101 60.220 58.100 0.032 0.000 1.182 126 Y CB -0.190 38.282 38.460 0.020 0.000 0.979 126 Y HN 0.292 nan 8.280 nan 0.000 0.521 127 S N -0.502 115.263 115.700 0.110 0.000 2.406 127 S HA -0.179 4.289 4.470 -0.004 0.000 0.228 127 S C 2.110 176.706 174.600 -0.008 0.000 1.020 127 S CA 1.007 59.221 58.200 0.024 0.000 0.965 127 S CB -0.559 62.700 63.200 0.098 0.000 0.798 127 S HN 0.559 nan 8.310 nan 0.000 0.488 128 M N 1.907 121.538 119.600 0.051 0.000 2.077 128 M HA -0.006 4.472 4.480 -0.004 0.000 0.261 128 M C 1.924 178.224 176.300 -0.000 0.000 1.070 128 M CA 1.529 56.851 55.300 0.037 0.000 1.125 128 M CB -0.974 31.661 32.600 0.059 0.000 1.339 128 M HN 0.266 nan 8.290 nan 0.000 0.409 129 I N 1.415 121.988 120.570 0.006 0.000 2.118 129 I HA -0.336 3.832 4.170 -0.004 0.000 0.241 129 I C 2.586 178.705 176.117 0.003 0.000 1.070 129 I CA 1.365 62.704 61.300 0.064 0.000 1.327 129 I CB -1.430 36.557 38.000 -0.022 0.000 1.034 129 I HN 0.287 nan 8.210 nan 0.000 0.405 130 I N 0.344 120.802 120.570 -0.187 0.000 2.226 130 I HA -0.265 3.903 4.170 -0.004 0.000 0.245 130 I C 2.703 178.762 176.117 -0.095 0.000 1.100 130 I CA 1.286 62.471 61.300 -0.193 0.000 1.374 130 I CB -1.123 36.683 38.000 -0.324 0.000 1.057 130 I HN 0.345 nan 8.210 nan 0.000 0.413 131 R N 0.795 121.244 120.500 -0.085 0.000 2.092 131 R HA -0.194 4.144 4.340 -0.004 0.000 0.231 131 R C 2.408 178.645 176.300 -0.104 0.000 1.119 131 R CA 1.455 57.511 56.100 -0.073 0.000 0.970 131 R CB -0.040 30.227 30.300 -0.054 0.000 0.864 131 R HN 0.114 nan 8.270 nan 0.000 0.440 132 R N -0.790 119.623 120.500 -0.145 0.000 2.112 132 R HA -0.034 4.304 4.340 -0.004 0.000 0.216 132 R C 0.855 176.872 176.300 -0.471 0.000 1.080 132 R CA 1.512 57.414 56.100 -0.331 0.000 0.996 132 R CB -0.124 29.915 30.300 -0.435 0.000 0.902 132 R HN 0.310 nan 8.270 nan 0.000 0.449 133 Y N -0.877 119.391 120.300 -0.053 0.000 2.481 133 Y HA 0.473 5.021 4.550 -0.003 0.000 0.247 133 Y C 0.052 175.936 175.900 -0.026 0.000 1.151 133 Y CA -0.361 57.718 58.100 -0.036 0.000 1.238 133 Y CB 0.899 39.346 38.460 -0.021 0.000 1.179 133 Y HN -0.121 nan 8.280 nan 0.000 0.524 134 S N 0.336 116.073 115.700 0.061 0.000 2.568 134 S HA 0.259 4.727 4.470 -0.004 0.000 0.302 134 S C -0.573 174.027 174.600 0.000 0.000 1.082 134 S CA -1.049 57.168 58.200 0.030 0.000 1.009 134 S CB 1.370 64.562 63.200 -0.013 0.000 1.069 134 S HN 0.305 nan 8.310 nan 0.000 0.500 135 D N 0.932 121.336 120.400 0.006 0.000 2.376 135 D HA 0.133 4.771 4.640 -0.004 0.000 0.268 135 D C 0.660 176.953 176.300 -0.011 0.000 1.252 135 D CA -0.230 53.769 54.000 -0.002 0.000 1.041 135 D CB 0.114 40.918 40.800 0.007 0.000 1.109 135 D HN 0.289 nan 8.370 nan 0.000 0.552 136 E N -1.645 118.549 120.200 -0.009 0.000 2.338 136 E HA -0.013 4.335 4.350 -0.004 0.000 0.197 136 E C 1.481 178.077 176.600 -0.008 0.000 1.007 136 E CA 1.009 57.403 56.400 -0.010 0.000 0.849 136 E CB -0.452 29.243 29.700 -0.007 0.000 0.774 136 E HN 0.520 nan 8.360 nan 0.000 0.506 137 T N -1.371 113.179 114.554 -0.006 0.000 3.060 137 T HA 0.281 4.628 4.350 -0.004 0.000 0.249 137 T C 1.135 175.829 174.700 -0.009 0.000 1.079 137 T CA 0.471 62.568 62.100 -0.005 0.000 1.013 137 T CB 0.482 69.349 68.868 -0.002 0.000 0.975 137 T HN 0.296 nan 8.240 nan 0.000 0.518 138 G N 2.345 111.136 108.800 -0.015 0.000 2.142 138 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.225 138 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.225 138 G C -0.286 174.598 174.900 -0.026 0.000 1.015 138 G CA -0.623 44.460 45.100 -0.029 0.000 0.716 138 G HN 0.462 nan 8.290 nan 0.000 0.508 139 N N 0.390 119.084 118.700 -0.010 0.000 2.372 139 N HA 0.656 5.394 4.740 -0.004 0.000 0.291 139 N C 0.378 175.907 175.510 0.032 0.000 1.024 139 N CA -0.318 52.732 53.050 -0.000 0.000 0.873 139 N CB 1.338 39.827 38.487 0.003 0.000 1.206 139 N HN 0.599 nan 8.380 nan 0.000 0.486 140 M N 0.291 119.925 119.600 0.057 0.000 2.364 140 M HA 0.441 4.919 4.480 -0.004 0.000 0.334 140 M C -0.584 175.838 176.300 0.203 0.000 1.107 140 M CA -0.823 54.556 55.300 0.131 0.000 0.988 140 M CB 1.503 34.211 32.600 0.180 0.000 1.673 140 M HN 0.265 nan 8.290 nan 0.000 0.441 141 D N 2.497 123.015 120.400 0.197 0.000 2.433 141 D HA 0.102 4.740 4.640 -0.004 0.000 0.255 141 D C 0.437 176.904 176.300 0.277 0.000 1.226 141 D CA -0.404 53.745 54.000 0.249 0.000 1.015 141 D CB 0.387 41.267 40.800 0.134 0.000 1.091 141 D HN 0.693 nan 8.370 nan 0.000 0.527 142 F N 0.637 120.569 119.950 -0.029 0.000 2.102 142 F HA -0.178 4.347 4.527 -0.004 0.000 0.298 142 F C 1.941 177.645 175.800 -0.161 0.000 1.105 142 F CA 2.344 60.131 58.000 -0.356 0.000 1.239 142 F CB -0.337 38.386 39.000 -0.462 0.000 0.991 142 F HN 0.463 nan 8.300 nan 0.000 0.474 143 D N -0.799 119.325 120.400 -0.460 0.000 2.178 143 D HA -0.204 4.434 4.640 -0.004 0.000 0.202 143 D C 1.508 177.596 176.300 -0.354 0.000 0.974 143 D CA 1.301 54.759 54.000 -0.904 0.000 0.841 143 D CB -0.908 39.077 40.800 -1.358 0.000 0.953 143 D HN 0.290 nan 8.370 nan 0.000 0.478 144 N N 0.223 118.846 118.700 -0.128 0.000 2.142 144 N HA -0.079 4.659 4.740 -0.004 0.000 0.186 144 N C 1.450 176.924 175.510 -0.059 0.000 1.023 144 N CA 0.458 53.540 53.050 0.054 0.000 0.852 144 N CB -0.736 37.869 38.487 0.196 0.000 0.998 144 N HN 0.186 nan 8.380 nan 0.000 0.424 145 F N 1.069 120.926 119.950 -0.155 0.000 2.102 145 F HA -0.110 4.414 4.527 -0.004 0.000 0.298 145 F C 1.758 177.355 175.800 -0.338 0.000 1.105 145 F CA 1.035 58.947 58.000 -0.147 0.000 1.239 145 F CB -0.261 38.797 39.000 0.097 0.000 0.991 145 F HN -0.109 nan 8.300 nan 0.000 0.474 146 I N 0.181 120.557 120.570 -0.323 0.000 2.202 146 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 146 I C 2.571 178.515 176.117 -0.288 0.000 1.091 146 I CA 1.645 62.753 61.300 -0.320 0.000 1.368 146 I CB -1.235 36.681 38.000 -0.142 0.000 1.058 146 I HN 0.046 nan 8.210 nan 0.000 0.410 147 S N -0.536 115.050 115.700 -0.190 0.000 2.370 147 S HA -0.271 4.197 4.470 -0.004 0.000 0.226 147 S C 2.251 176.612 174.600 -0.398 0.000 1.033 147 S CA 1.512 59.626 58.200 -0.143 0.000 1.011 147 S CB -1.037 62.172 63.200 0.015 0.000 0.852 147 S HN 0.654 nan 8.310 nan 0.000 0.457 148 C N 1.844 120.679 119.300 -0.775 0.000 2.432 148 C HA 0.015 4.473 4.460 -0.004 0.000 0.277 148 C C 2.468 176.953 174.990 -0.840 0.000 1.249 148 C CA 0.591 58.963 59.018 -1.078 0.000 1.725 148 C CB -1.585 25.410 27.740 -1.240 0.000 2.028 148 C HN 0.574 nan 8.230 nan 0.000 0.477 149 L N 0.345 120.942 121.223 -1.043 0.000 2.056 149 L HA -0.099 4.238 4.340 -0.004 0.000 0.207 149 L C 2.676 179.010 176.870 -0.895 0.000 1.078 149 L CA 1.276 55.286 54.840 -1.383 0.000 0.749 149 L CB -0.666 40.023 42.059 -2.284 0.000 0.901 149 L HN 0.245 nan 8.230 nan 0.000 0.433 150 V N -0.282 119.358 119.914 -0.457 0.000 2.287 150 V HA -0.267 3.851 4.120 -0.004 0.000 0.248 150 V C 2.725 178.749 176.094 -0.117 0.000 1.053 150 V CA 1.614 63.896 62.300 -0.030 0.000 1.027 150 V CB -0.623 31.244 31.823 0.075 0.000 0.646 150 V HN 0.425 nan 8.190 nan 0.000 0.447 151 R N -0.616 119.758 120.500 -0.209 0.000 2.081 151 R HA -0.081 4.256 4.340 -0.004 0.000 0.235 151 R C 2.126 178.255 176.300 -0.286 0.000 1.131 151 R CA 1.179 57.169 56.100 -0.185 0.000 0.960 151 R CB -1.094 29.120 30.300 -0.142 0.000 0.856 151 R HN 0.366 nan 8.270 nan 0.000 0.436 152 L N 1.619 122.565 121.223 -0.462 0.000 2.017 152 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 152 L C 1.991 178.578 176.870 -0.471 0.000 1.073 152 L CA 1.946 56.423 54.840 -0.605 0.000 0.745 152 L CB -0.807 40.697 42.059 -0.926 0.000 0.894 152 L HN 0.109 nan 8.230 nan 0.000 0.432 153 D N -0.798 119.380 120.400 -0.369 0.000 2.106 153 D HA -0.231 4.407 4.640 -0.004 0.000 0.191 153 D C 2.118 178.487 176.300 0.115 0.000 0.997 153 D CA 1.666 55.756 54.000 0.151 0.000 0.834 153 D CB -0.067 40.971 40.800 0.397 0.000 0.956 153 D HN 0.361 nan 8.370 nan 0.000 0.448 154 A N 0.317 123.146 122.820 0.016 0.000 1.902 154 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 154 A C 2.372 179.884 177.584 -0.119 0.000 1.181 154 A CA 1.897 53.922 52.037 -0.020 0.000 0.623 154 A CB -0.788 18.201 19.000 -0.018 0.000 0.818 154 A HN 0.457 nan 8.150 nan 0.000 0.443 155 M N -1.534 117.932 119.600 -0.223 0.000 2.067 155 M HA -0.118 4.360 4.480 -0.004 0.000 0.260 155 M C 2.034 178.007 176.300 -0.545 0.000 1.069 155 M CA 1.936 57.019 55.300 -0.362 0.000 1.117 155 M CB -0.309 32.003 32.600 -0.480 0.000 1.334 155 M HN 0.436 nan 8.290 nan 0.000 0.407 156 F N 0.282 119.990 119.950 -0.404 0.000 2.134 156 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 156 F C 2.627 178.059 175.800 -0.613 0.000 1.097 156 F CA 0.891 58.525 58.000 -0.610 0.000 1.264 156 F CB -0.388 38.544 39.000 -0.114 0.000 1.001 156 F HN 0.148 nan 8.300 nan 0.000 0.479 157 R N 0.812 121.256 120.500 -0.093 0.000 2.094 157 R HA -0.096 4.242 4.340 -0.004 0.000 0.239 157 R C 1.141 177.356 176.300 -0.141 0.000 1.137 157 R CA 1.013 57.072 56.100 -0.068 0.000 0.943 157 R CB -1.330 28.954 30.300 -0.027 0.000 0.850 157 R HN 0.215 nan 8.270 nan 0.000 0.433 158 A N 0.542 123.249 122.820 -0.189 0.000 2.406 158 A HA 0.489 4.807 4.320 -0.004 0.000 0.243 158 A C -0.025 177.509 177.584 -0.083 0.000 1.082 158 A CA 0.340 52.317 52.037 -0.100 0.000 0.786 158 A CB 0.213 19.165 19.000 -0.079 0.000 1.029 158 A HN 0.340 nan 8.150 nan 0.000 0.495 159 F N 0.000 119.971 119.950 0.035 0.000 2.286 159 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 159 F CA 0.000 58.025 58.000 0.041 0.000 1.383 159 F CB 0.000 39.044 39.000 0.073 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574