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 1ji5_1_C DATA FIRST_RESID 4 DATA SEQUENCE QVIEVLNKQV ADWSVLFTKL HNFHWYVKGP QFFTLHEKFE ELYTESATHI DATA SEQUENCE DEIAERILAI GGKPVATMKE YLEISSIQEA AYGETAEGMV EAIMKDYEMM DATA SEQUENCE LVELKKGMEI AQNSDDEMTS DLLLGIYTEL EKHAWMLRAF LN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.010 176.000 0.017 0.000 1.003 4 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 4 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 5 V N 1.007 120.932 119.914 0.018 0.000 2.488 5 V HA -0.106 4.012 4.120 -0.002 0.000 0.246 5 V C 2.188 178.298 176.094 0.027 0.000 1.046 5 V CA 1.521 63.834 62.300 0.022 0.000 1.053 5 V CB -0.407 31.428 31.823 0.020 0.000 0.679 5 V HN 0.675 nan 8.190 nan 0.000 0.458 6 I N 0.218 120.803 120.570 0.025 0.000 2.315 6 I HA -0.252 3.916 4.170 -0.002 0.000 0.251 6 I C 2.603 178.741 176.117 0.034 0.000 1.125 6 I CA 1.393 62.711 61.300 0.030 0.000 1.392 6 I CB -0.256 37.759 38.000 0.024 0.000 1.065 6 I HN 0.311 nan 8.210 nan 0.000 0.424 7 E N 0.485 120.703 120.200 0.029 0.000 2.107 7 E HA -0.100 4.248 4.350 -0.002 0.000 0.191 7 E C 2.225 178.845 176.600 0.034 0.000 0.982 7 E CA 0.822 57.240 56.400 0.030 0.000 0.809 7 E CB -0.171 29.543 29.700 0.022 0.000 0.756 7 E HN 0.252 nan 8.360 nan 0.000 0.459 8 V N 0.595 120.528 119.914 0.032 0.000 2.261 8 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 8 V C 2.249 178.371 176.094 0.046 0.000 1.047 8 V CA 1.336 63.656 62.300 0.034 0.000 1.015 8 V CB -0.516 31.327 31.823 0.033 0.000 0.642 8 V HN 0.222 nan 8.190 nan 0.000 0.446 9 L N 0.500 121.755 121.223 0.053 0.000 2.012 9 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 9 L C 2.262 179.182 176.870 0.083 0.000 1.073 9 L CA 1.756 56.639 54.840 0.070 0.000 0.748 9 L CB -1.468 40.629 42.059 0.062 0.000 0.891 9 L HN 0.360 nan 8.230 nan 0.000 0.431 10 N N -0.529 118.215 118.700 0.074 0.000 2.289 10 N HA -0.198 4.541 4.740 -0.002 0.000 0.184 10 N C 1.860 177.429 175.510 0.098 0.000 1.016 10 N CA 0.796 53.902 53.050 0.094 0.000 0.872 10 N CB -0.003 38.531 38.487 0.079 0.000 0.973 10 N HN 0.411 nan 8.380 nan 0.000 0.433 11 K N 0.705 121.143 120.400 0.064 0.000 2.167 11 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 11 K C 1.697 178.305 176.600 0.013 0.000 1.052 11 K CA 0.649 56.959 56.287 0.039 0.000 0.956 11 K CB 0.250 32.758 32.500 0.014 0.000 0.735 11 K HN 0.038 nan 8.250 nan 0.000 0.451 12 Q N 0.566 120.390 119.800 0.040 0.000 2.050 12 Q HA -0.137 4.201 4.340 -0.002 0.000 0.202 12 Q C 2.221 178.306 176.000 0.142 0.000 0.980 12 Q CA 1.399 57.240 55.803 0.064 0.000 0.840 12 Q CB -0.388 28.454 28.738 0.174 0.000 0.898 12 Q HN 0.166 nan 8.270 nan 0.000 0.424 13 V N 1.255 121.258 119.914 0.148 0.000 2.252 13 V HA -0.319 3.799 4.120 -0.002 0.000 0.249 13 V C 2.449 178.494 176.094 -0.082 0.000 1.056 13 V CA 2.046 64.411 62.300 0.108 0.000 1.022 13 V CB -1.255 30.654 31.823 0.144 0.000 0.641 13 V HN 0.369 nan 8.190 nan 0.000 0.445 14 A N -0.128 122.680 122.820 -0.020 0.000 1.883 14 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 14 A C 2.033 179.521 177.584 -0.160 0.000 1.186 14 A CA 2.121 54.108 52.037 -0.084 0.000 0.624 14 A CB -0.730 18.376 19.000 0.177 0.000 0.822 14 A HN 0.561 nan 8.150 nan 0.000 0.444 15 D N -1.098 119.221 120.400 -0.136 0.000 2.092 15 D HA -0.192 4.446 4.640 -0.002 0.000 0.193 15 D C 1.787 177.939 176.300 -0.247 0.000 0.994 15 D CA 1.274 55.133 54.000 -0.236 0.000 0.828 15 D CB -0.527 40.055 40.800 -0.362 0.000 0.963 15 D HN 0.745 nan 8.370 nan 0.000 0.450 16 W N 1.461 122.713 121.300 -0.080 0.000 2.342 16 W HA -0.161 4.500 4.660 0.001 0.000 0.297 16 W C 2.870 179.341 176.519 -0.080 0.000 1.213 16 W CA 0.943 58.264 57.345 -0.040 0.000 1.251 16 W CB -0.297 29.157 29.460 -0.010 0.000 1.136 16 W HN -0.114 nan 8.180 nan 0.000 0.526 17 S N 0.160 115.833 115.700 -0.046 0.000 2.382 17 S HA -0.185 4.283 4.470 -0.002 0.000 0.228 17 S C 1.782 176.349 174.600 -0.055 0.000 1.027 17 S CA 1.540 59.607 58.200 -0.221 0.000 0.991 17 S CB -0.692 62.002 63.200 -0.843 0.000 0.823 17 S HN 0.064 nan 8.310 nan 0.000 0.469 18 V N 1.969 121.836 119.914 -0.078 0.000 2.307 18 V HA -0.100 4.019 4.120 -0.002 0.000 0.245 18 V C 2.280 178.355 176.094 -0.032 0.000 1.045 18 V CA 1.098 63.370 62.300 -0.047 0.000 1.024 18 V CB -0.717 31.061 31.823 -0.075 0.000 0.651 18 V HN 0.339 nan 8.190 nan 0.000 0.449 19 L N -0.524 120.696 121.223 -0.004 0.000 2.043 19 L HA -0.210 4.128 4.340 -0.002 0.000 0.212 19 L C 2.298 179.223 176.870 0.092 0.000 1.075 19 L CA 2.104 56.958 54.840 0.024 0.000 0.752 19 L CB -1.512 40.644 42.059 0.162 0.000 0.891 19 L HN 0.405 nan 8.230 nan 0.000 0.432 20 F N 0.623 120.601 119.950 0.047 0.000 2.063 20 F HA -0.349 4.175 4.527 -0.004 0.000 0.298 20 F C 2.425 178.183 175.800 -0.070 0.000 1.109 20 F CA 2.465 60.489 58.000 0.040 0.000 1.212 20 F CB -0.266 38.732 39.000 -0.004 0.000 0.973 20 F HN 0.097 nan 8.300 nan 0.000 0.480 21 T N -0.026 114.506 114.554 -0.037 0.000 2.770 21 T HA -0.195 4.154 4.350 -0.002 0.000 0.263 21 T C 1.931 176.443 174.700 -0.313 0.000 1.039 21 T CA 1.472 63.427 62.100 -0.241 0.000 1.142 21 T CB -0.342 68.483 68.868 -0.071 0.000 0.868 21 T HN 0.217 nan 8.240 nan 0.000 0.435 22 K N 0.718 120.933 120.400 -0.308 0.000 2.103 22 K HA -0.016 4.302 4.320 -0.002 0.000 0.207 22 K C 2.130 178.248 176.600 -0.804 0.000 1.048 22 K CA 1.042 57.004 56.287 -0.541 0.000 0.930 22 K CB -0.273 31.912 32.500 -0.525 0.000 0.716 22 K HN 0.285 nan 8.250 nan 0.000 0.444 23 L N -0.423 120.475 121.223 -0.543 0.000 2.156 23 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 23 L C 2.104 178.722 176.870 -0.419 0.000 1.095 23 L CA 1.009 55.570 54.840 -0.466 0.000 0.770 23 L CB -0.339 41.653 42.059 -0.112 0.000 0.914 23 L HN 0.258 nan 8.230 nan 0.000 0.439 24 H N -0.775 117.841 119.070 -0.756 0.000 2.357 24 H HA -0.142 4.412 4.556 -0.002 0.000 0.301 24 H C 2.209 176.902 175.328 -1.057 0.000 1.082 24 H CA 1.559 56.882 56.048 -1.210 0.000 1.342 24 H CB -0.103 28.646 29.762 -1.688 0.000 1.389 24 H HN 0.233 nan 8.280 nan 0.000 0.511 25 N N 0.391 118.822 118.700 -0.448 0.000 2.018 25 N HA -0.192 4.547 4.740 -0.002 0.000 0.196 25 N C 1.524 177.192 175.510 0.263 0.000 1.043 25 N CA 1.492 54.585 53.050 0.071 0.000 0.856 25 N CB -0.251 38.235 38.487 -0.001 0.000 1.042 25 N HN 0.164 nan 8.380 nan 0.000 0.423 26 F N 1.035 120.826 119.950 -0.264 0.000 2.171 26 F HA -0.095 4.430 4.527 -0.003 0.000 0.300 26 F C 2.576 178.281 175.800 -0.158 0.000 1.090 26 F CA 0.933 58.681 58.000 -0.419 0.000 1.293 26 F CB -1.626 36.611 39.000 -1.271 0.000 1.013 26 F HN 0.339 nan 8.300 nan 0.000 0.486 27 H N -0.864 118.159 119.070 -0.077 0.000 2.319 27 H HA -0.205 4.349 4.556 -0.002 0.000 0.299 27 H C 1.989 177.481 175.328 0.272 0.000 1.092 27 H CA 2.436 58.525 56.048 0.067 0.000 1.302 27 H CB -0.347 29.269 29.762 -0.243 0.000 1.373 27 H HN 0.076 nan 8.280 nan 0.000 0.497 28 W N -0.602 120.773 121.300 0.126 0.000 2.453 28 W HA -0.033 4.625 4.660 -0.003 0.000 0.289 28 W C 1.450 177.918 176.519 -0.086 0.000 1.215 28 W CA 0.537 57.853 57.345 -0.048 0.000 1.297 28 W CB -1.086 28.269 29.460 -0.175 0.000 1.113 28 W HN 0.295 nan 8.180 nan 0.000 0.551 29 Y N -0.421 120.113 120.300 0.389 0.000 2.482 29 Y HA 0.167 4.716 4.550 -0.002 0.000 0.270 29 Y C 1.257 177.289 175.900 0.219 0.000 1.152 29 Y CA -0.389 57.877 58.100 0.276 0.000 1.292 29 Y CB -0.709 37.903 38.460 0.255 0.000 1.070 29 Y HN -0.437 nan 8.280 nan 0.000 0.528 30 V N 2.062 122.201 119.914 0.376 0.000 3.032 30 V HA 0.061 4.179 4.120 -0.002 0.000 0.307 30 V C -0.160 176.153 176.094 0.365 0.000 1.097 30 V CA 0.092 62.589 62.300 0.328 0.000 1.191 30 V CB 0.628 32.677 31.823 0.377 0.000 0.964 30 V HN 0.307 nan 8.190 nan 0.000 0.494 31 K N 3.492 124.049 120.400 0.261 0.000 2.533 31 K HA 0.776 5.095 4.320 -0.002 0.000 0.272 31 K C -0.253 176.430 176.600 0.138 0.000 0.985 31 K CA -0.282 56.113 56.287 0.181 0.000 0.876 31 K CB 2.138 34.687 32.500 0.081 0.000 1.452 31 K HN 1.273 nan 8.250 nan 0.000 0.439 32 G N 0.705 109.549 108.800 0.073 0.000 2.434 32 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.671 32 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.671 32 G C -2.398 172.555 174.900 0.087 0.000 1.280 32 G CA -0.741 44.400 45.100 0.068 0.000 0.975 32 G HN 0.418 nan 8.290 nan 0.000 0.510 33 P HA 0.048 nan 4.420 nan 0.000 0.242 33 P C 0.655 178.043 177.300 0.147 0.000 1.197 33 P CA 0.991 64.155 63.100 0.107 0.000 0.765 33 P CB 0.350 32.097 31.700 0.077 0.000 0.936 34 Q N -1.783 118.108 119.800 0.151 0.000 2.219 34 Q HA 0.123 4.462 4.340 -0.002 0.000 0.209 34 Q C 1.329 177.389 176.000 0.100 0.000 0.854 34 Q CA -0.469 55.429 55.803 0.158 0.000 0.960 34 Q CB -0.448 28.424 28.738 0.223 0.000 1.116 34 Q HN 0.216 nan 8.270 nan 0.000 0.500 35 F N 1.318 121.243 119.950 -0.041 0.000 2.015 35 F HA -0.323 4.202 4.527 -0.002 0.000 0.297 35 F C 1.551 177.285 175.800 -0.110 0.000 1.141 35 F CA 1.747 59.653 58.000 -0.157 0.000 1.192 35 F CB -0.437 38.315 39.000 -0.413 0.000 0.957 35 F HN -0.010 nan 8.300 nan 0.000 0.491 36 F N 0.811 120.727 119.950 -0.058 0.000 2.063 36 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 36 F C 3.040 178.743 175.800 -0.162 0.000 1.109 36 F CA 2.217 60.138 58.000 -0.132 0.000 1.212 36 F CB -1.734 37.315 39.000 0.082 0.000 0.973 36 F HN 0.245 nan 8.300 nan 0.000 0.480 37 T N -0.821 113.779 114.554 0.077 0.000 2.821 37 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 37 T C 1.992 176.551 174.700 -0.236 0.000 1.046 37 T CA 1.180 63.247 62.100 -0.055 0.000 1.139 37 T CB -0.305 68.546 68.868 -0.027 0.000 0.871 37 T HN 0.044 nan 8.240 nan 0.000 0.454 38 L N 0.676 121.715 121.223 -0.307 0.000 2.179 38 L HA 0.139 4.477 4.340 -0.002 0.000 0.208 38 L C 2.445 178.992 176.870 -0.538 0.000 1.096 38 L CA 1.769 56.265 54.840 -0.574 0.000 0.779 38 L CB -1.730 40.040 42.059 -0.480 0.000 0.922 38 L HN 0.532 nan 8.230 nan 0.000 0.443 39 H N 0.285 119.065 119.070 -0.483 0.000 2.352 39 H HA -0.204 4.351 4.556 -0.003 0.000 0.299 39 H C 2.252 177.527 175.328 -0.088 0.000 1.097 39 H CA 2.304 58.130 56.048 -0.371 0.000 1.311 39 H CB 0.258 29.471 29.762 -0.915 0.000 1.377 39 H HN 0.414 nan 8.280 nan 0.000 0.504 40 E N -0.198 119.900 120.200 -0.171 0.000 2.015 40 E HA -0.202 4.146 4.350 -0.002 0.000 0.191 40 E C 2.181 178.610 176.600 -0.285 0.000 0.991 40 E CA 1.036 57.324 56.400 -0.188 0.000 0.802 40 E CB -0.039 29.597 29.700 -0.106 0.000 0.759 40 E HN 0.222 nan 8.360 nan 0.000 0.447 41 K N 0.141 120.327 120.400 -0.357 0.000 2.059 41 K HA -0.195 4.124 4.320 -0.002 0.000 0.212 41 K C 1.774 178.164 176.600 -0.351 0.000 1.050 41 K CA 1.788 57.837 56.287 -0.397 0.000 0.927 41 K CB -0.546 31.628 32.500 -0.544 0.000 0.714 41 K HN 0.132 nan 8.250 nan 0.000 0.447 42 F N 1.035 120.842 119.950 -0.238 0.000 2.161 42 F HA -0.103 4.423 4.527 -0.003 0.000 0.300 42 F C 2.347 177.802 175.800 -0.574 0.000 1.089 42 F CA 1.626 59.477 58.000 -0.249 0.000 1.282 42 F CB -0.895 38.061 39.000 -0.074 0.000 1.010 42 F HN 0.331 nan 8.300 nan 0.000 0.485 43 E N 0.455 120.259 120.200 -0.659 0.000 2.110 43 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 43 E C 2.213 178.122 176.600 -1.151 0.000 0.988 43 E CA 1.321 56.778 56.400 -1.572 0.000 0.804 43 E CB -0.214 28.820 29.700 -1.111 0.000 0.745 43 E HN 0.566 nan 8.360 nan 0.000 0.458 44 E N -0.103 119.746 120.200 -0.585 0.000 2.051 44 E HA -0.212 4.136 4.350 -0.002 0.000 0.192 44 E C 1.961 178.386 176.600 -0.290 0.000 0.991 44 E CA 0.968 57.154 56.400 -0.358 0.000 0.799 44 E CB 0.003 29.568 29.700 -0.224 0.000 0.748 44 E HN 0.244 nan 8.360 nan 0.000 0.449 45 L N 0.947 122.020 121.223 -0.250 0.000 2.056 45 L HA -0.166 4.172 4.340 -0.002 0.000 0.207 45 L C 2.514 179.379 176.870 -0.009 0.000 1.078 45 L CA 1.757 56.544 54.840 -0.089 0.000 0.749 45 L CB -1.543 40.524 42.059 0.014 0.000 0.901 45 L HN 0.446 nan 8.230 nan 0.000 0.433 46 Y N -2.418 117.822 120.300 -0.100 0.000 2.439 46 Y HA -0.007 4.542 4.550 -0.002 0.000 0.292 46 Y C 2.208 178.109 175.900 0.001 0.000 1.130 46 Y CA 0.856 58.904 58.100 -0.087 0.000 1.254 46 Y CB -1.985 36.241 38.460 -0.391 0.000 1.000 46 Y HN -0.012 nan 8.280 nan 0.000 0.554 47 T N 0.703 115.224 114.554 -0.054 0.000 2.737 47 T HA -0.147 4.201 4.350 -0.002 0.000 0.265 47 T C 1.559 176.233 174.700 -0.044 0.000 1.038 47 T CA 1.780 63.885 62.100 0.008 0.000 1.144 47 T CB -0.189 68.581 68.868 -0.163 0.000 0.866 47 T HN 0.494 nan 8.240 nan 0.000 0.434 48 E N 1.187 121.311 120.200 -0.126 0.000 2.085 48 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 48 E C 2.591 178.919 176.600 -0.454 0.000 0.994 48 E CA 1.454 57.681 56.400 -0.288 0.000 0.801 48 E CB -0.175 29.420 29.700 -0.175 0.000 0.743 48 E HN 0.548 nan 8.360 nan 0.000 0.453 49 S N 1.170 116.800 115.700 -0.117 0.000 2.359 49 S HA -0.213 4.256 4.470 -0.002 0.000 0.224 49 S C 2.283 176.834 174.600 -0.083 0.000 1.035 49 S CA 1.279 59.464 58.200 -0.026 0.000 1.018 49 S CB -0.351 63.128 63.200 0.464 0.000 0.876 49 S HN 0.285 nan 8.310 nan 0.000 0.448 50 A N 1.376 124.244 122.820 0.081 0.000 1.940 50 A HA -0.045 4.273 4.320 -0.002 0.000 0.219 50 A C 2.442 179.929 177.584 -0.161 0.000 1.176 50 A CA 2.218 54.242 52.037 -0.022 0.000 0.631 50 A CB -1.752 17.317 19.000 0.116 0.000 0.814 50 A HN 0.634 nan 8.150 nan 0.000 0.446 51 T N -0.625 113.770 114.554 -0.265 0.000 2.708 51 T HA -0.147 4.201 4.350 -0.002 0.000 0.266 51 T C 1.823 176.317 174.700 -0.344 0.000 1.037 51 T CA 1.587 63.495 62.100 -0.320 0.000 1.146 51 T CB -0.505 68.109 68.868 -0.422 0.000 0.865 51 T HN 0.640 nan 8.240 nan 0.000 0.435 52 H N 1.029 119.849 119.070 -0.417 0.000 2.319 52 H HA 0.004 4.559 4.556 -0.001 0.000 0.299 52 H C 2.420 177.560 175.328 -0.314 0.000 1.092 52 H CA 1.124 56.849 56.048 -0.539 0.000 1.302 52 H CB -0.792 28.169 29.762 -1.334 0.000 1.373 52 H HN 0.348 nan 8.280 nan 0.000 0.497 53 I N 0.565 121.056 120.570 -0.132 0.000 2.185 53 I HA -0.307 3.861 4.170 -0.002 0.000 0.246 53 I C 2.301 178.395 176.117 -0.039 0.000 1.088 53 I CA 1.930 63.204 61.300 -0.045 0.000 1.347 53 I CB -0.244 37.697 38.000 -0.099 0.000 1.041 53 I HN 0.168 nan 8.210 nan 0.000 0.415 54 D N 0.280 120.637 120.400 -0.070 0.000 2.162 54 D HA -0.122 4.516 4.640 -0.002 0.000 0.205 54 D C 2.089 178.372 176.300 -0.029 0.000 0.964 54 D CA 0.969 54.941 54.000 -0.047 0.000 0.847 54 D CB 0.140 40.903 40.800 -0.062 0.000 0.988 54 D HN 0.306 nan 8.370 nan 0.000 0.480 55 E N 0.117 120.293 120.200 -0.040 0.000 2.031 55 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 55 E C 2.362 178.967 176.600 0.008 0.000 0.994 55 E CA 0.864 57.253 56.400 -0.018 0.000 0.800 55 E CB -0.107 29.582 29.700 -0.019 0.000 0.752 55 E HN 0.370 nan 8.360 nan 0.000 0.447 56 I N 1.571 122.155 120.570 0.023 0.000 2.118 56 I HA -0.332 3.836 4.170 -0.002 0.000 0.241 56 I C 2.698 178.843 176.117 0.047 0.000 1.070 56 I CA 1.208 62.538 61.300 0.050 0.000 1.327 56 I CB -0.543 37.512 38.000 0.091 0.000 1.034 56 I HN 0.099 nan 8.210 nan 0.000 0.405 57 A N 0.623 123.470 122.820 0.045 0.000 1.873 57 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 57 A C 2.194 179.796 177.584 0.030 0.000 1.193 57 A CA 2.050 54.114 52.037 0.045 0.000 0.629 57 A CB -0.768 18.257 19.000 0.042 0.000 0.826 57 A HN 0.519 nan 8.150 nan 0.000 0.447 58 E N -1.204 119.007 120.200 0.018 0.000 2.338 58 E HA -0.181 4.168 4.350 -0.002 0.000 0.197 58 E C 2.142 178.751 176.600 0.014 0.000 1.007 58 E CA 0.900 57.307 56.400 0.011 0.000 0.849 58 E CB -0.088 29.613 29.700 0.002 0.000 0.774 58 E HN 0.467 nan 8.360 nan 0.000 0.506 59 R N 2.103 122.615 120.500 0.020 0.000 2.055 59 R HA -0.077 4.262 4.340 -0.002 0.000 0.226 59 R C 2.341 178.655 176.300 0.023 0.000 1.135 59 R CA 1.252 57.365 56.100 0.021 0.000 0.959 59 R CB -0.832 29.484 30.300 0.027 0.000 0.854 59 R HN 0.326 nan 8.270 nan 0.000 0.431 60 I N -0.847 119.741 120.570 0.029 0.000 2.361 60 I HA -0.146 4.023 4.170 -0.002 0.000 0.251 60 I C 1.562 177.693 176.117 0.022 0.000 1.133 60 I CA 1.362 62.679 61.300 0.029 0.000 1.413 60 I CB -0.273 37.749 38.000 0.037 0.000 1.073 60 I HN 0.150 nan 8.210 nan 0.000 0.424 61 L N 1.915 123.151 121.223 0.021 0.000 2.141 61 L HA 0.003 4.341 4.340 -0.002 0.000 0.209 61 L C 2.606 179.483 176.870 0.012 0.000 1.094 61 L CA 1.964 56.814 54.840 0.016 0.000 0.763 61 L CB -0.890 41.178 42.059 0.014 0.000 0.908 61 L HN 0.397 nan 8.230 nan 0.000 0.437 62 A N -0.651 122.176 122.820 0.012 0.000 2.123 62 A HA 0.064 4.383 4.320 -0.002 0.000 0.214 62 A C 1.749 179.339 177.584 0.010 0.000 1.152 62 A CA 0.965 53.008 52.037 0.009 0.000 0.728 62 A CB -0.672 18.334 19.000 0.009 0.000 0.814 62 A HN 0.531 nan 8.150 nan 0.000 0.464 63 I N -5.040 115.537 120.570 0.012 0.000 3.856 63 I HA 0.541 4.709 4.170 -0.002 0.000 0.333 63 I C 0.939 177.063 176.117 0.011 0.000 1.525 63 I CA 0.286 61.593 61.300 0.011 0.000 1.173 63 I CB -0.215 37.793 38.000 0.014 0.000 1.175 63 I HN 0.223 nan 8.210 nan 0.000 0.424 64 G N 0.998 109.803 108.800 0.010 0.000 2.168 64 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.263 64 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.263 64 G C 0.528 175.434 174.900 0.010 0.000 0.977 64 G CA -0.022 45.084 45.100 0.009 0.000 0.659 64 G HN 0.862 nan 8.290 nan 0.000 0.533 65 G N -0.951 107.858 108.800 0.014 0.000 2.547 65 G HA2 0.609 4.567 3.960 -0.002 0.000 0.291 65 G HA3 0.609 4.567 3.960 -0.002 0.000 0.291 65 G C -0.455 174.454 174.900 0.016 0.000 1.211 65 G CA -0.568 44.541 45.100 0.016 0.000 0.950 65 G HN 0.283 nan 8.290 nan 0.000 0.504 66 K N 1.740 122.150 120.400 0.016 0.000 2.507 66 K HA 0.379 4.698 4.320 -0.002 0.000 0.253 66 K C -2.346 174.267 176.600 0.022 0.000 0.969 66 K CA -1.719 54.577 56.287 0.014 0.000 0.908 66 K CB 2.024 34.528 32.500 0.007 0.000 1.127 66 K HN 0.258 nan 8.250 nan 0.000 0.437 67 P HA -0.009 nan 4.420 nan 0.000 0.267 67 P C -0.029 177.298 177.300 0.046 0.000 1.205 67 P CA -0.503 62.629 63.100 0.052 0.000 0.765 67 P CB 0.684 32.420 31.700 0.060 0.000 0.828 68 V N 0.439 120.393 119.914 0.066 0.000 2.673 68 V HA 0.393 4.511 4.120 -0.002 0.000 0.303 68 V C 0.830 176.907 176.094 -0.028 0.000 1.046 68 V CA 0.097 62.398 62.300 0.001 0.000 1.126 68 V CB -0.194 31.649 31.823 0.032 0.000 0.934 68 V HN 0.721 nan 8.190 nan 0.000 0.487 69 A N 3.422 126.133 122.820 -0.181 0.000 3.045 69 A HA 0.676 4.995 4.320 -0.002 0.000 0.244 69 A C 0.305 177.720 177.584 -0.283 0.000 0.917 69 A CA 0.251 52.191 52.037 -0.161 0.000 1.075 69 A CB 0.081 19.064 19.000 -0.029 0.000 1.202 69 A HN 1.535 nan 8.150 nan 0.000 0.486 70 T N -3.508 110.676 114.554 -0.616 0.000 2.956 70 T HA 0.495 4.844 4.350 -0.002 0.000 0.312 70 T C 0.908 175.244 174.700 -0.607 0.000 1.151 70 T CA -0.577 61.277 62.100 -0.410 0.000 1.024 70 T CB 1.084 69.806 68.868 -0.243 0.000 1.140 70 T HN 0.078 nan 8.240 nan 0.000 0.473 71 M N 1.270 120.759 119.600 -0.184 0.000 2.213 71 M HA -0.031 4.447 4.480 -0.002 0.000 0.263 71 M C 2.472 178.760 176.300 -0.020 0.000 1.062 71 M CA 1.494 56.828 55.300 0.057 0.000 1.105 71 M CB -0.374 32.298 32.600 0.120 0.000 1.385 71 M HN 0.808 nan 8.290 nan 0.000 0.417 72 K N 1.186 121.537 120.400 -0.082 0.000 2.020 72 K HA -0.227 4.092 4.320 -0.002 0.000 0.212 72 K C 1.610 178.169 176.600 -0.069 0.000 1.050 72 K CA 1.993 58.246 56.287 -0.056 0.000 0.929 72 K CB -0.094 32.370 32.500 -0.061 0.000 0.714 72 K HN 0.417 nan 8.250 nan 0.000 0.443 73 E N -0.399 119.704 120.200 -0.162 0.000 2.051 73 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 73 E C 2.103 178.682 176.600 -0.034 0.000 0.991 73 E CA 1.649 57.970 56.400 -0.132 0.000 0.799 73 E CB -0.328 29.246 29.700 -0.210 0.000 0.748 73 E HN 0.455 nan 8.360 nan 0.000 0.449 74 Y N 0.495 120.796 120.300 0.002 0.000 2.069 74 Y HA -0.291 4.258 4.550 -0.002 0.000 0.278 74 Y C 2.414 178.312 175.900 -0.003 0.000 1.175 74 Y CA 0.229 58.330 58.100 0.001 0.000 1.134 74 Y CB -0.165 38.298 38.460 0.005 0.000 0.965 74 Y HN 0.082 nan 8.280 nan 0.000 0.498 75 L N 0.514 121.832 121.223 0.158 0.000 2.046 75 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 75 L C 2.279 179.180 176.870 0.052 0.000 1.077 75 L CA 1.909 56.800 54.840 0.085 0.000 0.747 75 L CB -1.099 40.996 42.059 0.061 0.000 0.896 75 L HN 0.429 nan 8.230 nan 0.000 0.432 76 E N -1.230 118.994 120.200 0.039 0.000 2.511 76 E HA -0.114 4.234 4.350 -0.002 0.000 0.196 76 E C 1.957 178.574 176.600 0.027 0.000 1.066 76 E CA 0.827 57.241 56.400 0.023 0.000 0.871 76 E CB -0.137 29.568 29.700 0.009 0.000 0.863 76 E HN 0.643 nan 8.360 nan 0.000 0.520 77 I N -0.683 119.915 120.570 0.047 0.000 4.338 77 I HA 0.120 4.288 4.170 -0.002 0.000 0.315 77 I C 0.731 176.869 176.117 0.035 0.000 1.262 77 I CA -0.216 61.110 61.300 0.043 0.000 1.298 77 I CB 0.946 38.981 38.000 0.057 0.000 1.257 77 I HN -0.031 nan 8.210 nan 0.000 0.444 78 S N 0.990 116.717 115.700 0.045 0.000 2.568 78 S HA 0.042 4.510 4.470 -0.002 0.000 0.282 78 S C 1.144 175.734 174.600 -0.017 0.000 1.338 78 S CA 0.451 58.652 58.200 0.003 0.000 1.045 78 S CB 0.692 63.889 63.200 -0.006 0.000 0.873 78 S HN 0.543 nan 8.310 nan 0.000 0.516 79 S N 3.862 119.536 115.700 -0.043 0.000 2.539 79 S HA 0.329 4.798 4.470 -0.002 0.000 0.221 79 S C 0.354 174.920 174.600 -0.057 0.000 0.987 79 S CA -0.576 57.599 58.200 -0.042 0.000 0.929 79 S CB -0.096 63.078 63.200 -0.043 0.000 0.832 79 S HN 0.606 nan 8.310 nan 0.000 0.492 80 I N 3.183 123.708 120.570 -0.076 0.000 2.441 80 I HA 0.293 4.461 4.170 -0.002 0.000 0.287 80 I C -0.257 175.818 176.117 -0.069 0.000 1.049 80 I CA -0.264 60.982 61.300 -0.091 0.000 1.381 80 I CB 0.642 38.564 38.000 -0.129 0.000 1.409 80 I HN 0.256 nan 8.210 nan 0.000 0.523 81 Q N 4.358 124.119 119.800 -0.065 0.000 2.293 81 Q HA 0.228 4.567 4.340 -0.002 0.000 0.263 81 Q C -0.142 175.815 176.000 -0.071 0.000 1.002 81 Q CA -0.177 55.596 55.803 -0.051 0.000 0.910 81 Q CB 0.365 29.082 28.738 -0.036 0.000 1.185 81 Q HN 0.405 nan 8.270 nan 0.000 0.401 82 E N 1.607 121.770 120.200 -0.062 0.000 2.392 82 E HA 0.302 4.651 4.350 -0.002 0.000 0.264 82 E C -0.552 175.987 176.600 -0.101 0.000 1.024 82 E CA -0.227 56.121 56.400 -0.087 0.000 0.903 82 E CB 0.548 30.219 29.700 -0.049 0.000 0.963 82 E HN 0.708 nan 8.360 nan 0.000 0.432 83 A N 3.154 125.875 122.820 -0.164 0.000 2.567 83 A HA 0.340 4.658 4.320 -0.002 0.000 0.240 83 A C 0.089 177.550 177.584 -0.205 0.000 1.053 83 A CA 0.552 52.503 52.037 -0.144 0.000 0.755 83 A CB -0.003 18.895 19.000 -0.169 0.000 0.978 83 A HN 0.666 nan 8.150 nan 0.000 0.507 84 A N 2.503 125.256 122.820 -0.111 0.000 2.279 84 A HA 0.683 5.001 4.320 -0.002 0.000 0.303 84 A C -0.245 177.250 177.584 -0.147 0.000 1.108 84 A CA -0.434 51.568 52.037 -0.058 0.000 0.830 84 A CB 0.178 19.184 19.000 0.010 0.000 1.106 84 A HN 0.739 nan 8.150 nan 0.000 0.493 85 Y N -0.169 120.096 120.300 -0.059 0.000 2.421 85 Y HA 0.448 4.996 4.550 -0.002 0.000 0.366 85 Y C 1.829 177.659 175.900 -0.117 0.000 1.360 85 Y CA 0.447 58.464 58.100 -0.138 0.000 1.663 85 Y CB 0.088 38.412 38.460 -0.228 0.000 1.677 85 Y HN 1.143 nan 8.280 nan 0.000 0.584 86 G N -0.264 108.562 108.800 0.043 0.000 2.186 86 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.266 86 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.266 86 G C 0.118 175.002 174.900 -0.027 0.000 0.982 86 G CA 0.539 45.642 45.100 0.004 0.000 0.670 86 G HN 0.531 nan 8.290 nan 0.000 0.533 87 E N 0.219 120.375 120.200 -0.074 0.000 2.470 87 E HA 0.480 4.829 4.350 -0.002 0.000 0.258 87 E C 1.139 177.680 176.600 -0.099 0.000 1.295 87 E CA 0.949 57.275 56.400 -0.124 0.000 1.032 87 E CB 0.250 29.782 29.700 -0.280 0.000 0.980 87 E HN 0.252 nan 8.360 nan 0.000 0.500 88 T N -0.216 114.274 114.554 -0.108 0.000 2.948 88 T HA 0.446 4.794 4.350 -0.002 0.000 0.285 88 T C 0.987 175.649 174.700 -0.064 0.000 1.019 88 T CA -0.212 61.856 62.100 -0.053 0.000 1.013 88 T CB 1.539 70.389 68.868 -0.029 0.000 1.117 88 T HN 0.500 nan 8.240 nan 0.000 0.533 89 A N 1.208 124.037 122.820 0.016 0.000 1.883 89 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 89 A C 2.121 179.759 177.584 0.091 0.000 1.186 89 A CA 1.343 53.427 52.037 0.078 0.000 0.624 89 A CB -0.511 18.564 19.000 0.125 0.000 0.822 89 A HN 0.839 nan 8.150 nan 0.000 0.444 90 E N -0.030 120.217 120.200 0.079 0.000 2.106 90 E HA -0.113 4.235 4.350 -0.002 0.000 0.192 90 E C 2.107 178.727 176.600 0.033 0.000 0.984 90 E CA 1.159 57.614 56.400 0.092 0.000 0.806 90 E CB -1.224 28.499 29.700 0.038 0.000 0.750 90 E HN 0.526 nan 8.360 nan 0.000 0.458 91 G N 1.704 110.486 108.800 -0.031 0.000 2.446 91 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.217 91 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.217 91 G C 1.757 176.567 174.900 -0.151 0.000 1.168 91 G CA 1.483 46.535 45.100 -0.081 0.000 0.771 91 G HN 0.151 nan 8.290 nan 0.000 0.551 92 M N -0.079 119.335 119.600 -0.310 0.000 2.086 92 M HA -0.072 4.406 4.480 -0.002 0.000 0.261 92 M C 2.702 178.993 176.300 -0.015 0.000 1.067 92 M CA 1.085 56.019 55.300 -0.609 0.000 1.116 92 M CB -0.461 31.550 32.600 -0.982 0.000 1.348 92 M HN 0.108 nan 8.290 nan 0.000 0.407 93 V N 0.333 120.326 119.914 0.131 0.000 2.332 93 V HA -0.280 3.838 4.120 -0.002 0.000 0.248 93 V C 2.224 178.373 176.094 0.092 0.000 1.055 93 V CA 2.277 64.677 62.300 0.168 0.000 1.038 93 V CB -0.880 31.050 31.823 0.178 0.000 0.651 93 V HN 0.526 nan 8.190 nan 0.000 0.450 94 E N 0.225 120.466 120.200 0.068 0.000 2.077 94 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 94 E C 2.233 178.848 176.600 0.025 0.000 0.989 94 E CA 1.371 57.797 56.400 0.043 0.000 0.800 94 E CB -0.271 29.446 29.700 0.028 0.000 0.746 94 E HN 0.565 nan 8.360 nan 0.000 0.452 95 A N 1.796 124.636 122.820 0.033 0.000 1.851 95 A HA -0.186 4.132 4.320 -0.002 0.000 0.216 95 A C 2.248 179.842 177.584 0.016 0.000 1.195 95 A CA 1.834 53.906 52.037 0.059 0.000 0.622 95 A CB -0.821 18.272 19.000 0.155 0.000 0.831 95 A HN 0.566 nan 8.150 nan 0.000 0.444 96 I N -1.778 118.796 120.570 0.007 0.000 2.761 96 I HA -0.092 4.077 4.170 -0.002 0.000 0.261 96 I C 2.038 177.914 176.117 -0.402 0.000 1.198 96 I CA 1.908 63.060 61.300 -0.246 0.000 1.482 96 I CB -1.258 36.537 38.000 -0.341 0.000 1.100 96 I HN 0.471 nan 8.210 nan 0.000 0.445 97 M N 1.434 120.915 119.600 -0.198 0.000 2.117 97 M HA -0.232 4.247 4.480 -0.002 0.000 0.262 97 M C 2.220 178.502 176.300 -0.030 0.000 1.065 97 M CA 1.888 57.123 55.300 -0.108 0.000 1.114 97 M CB -0.070 32.531 32.600 0.002 0.000 1.361 97 M HN 0.143 nan 8.290 nan 0.000 0.408 98 K N 0.312 120.697 120.400 -0.026 0.000 2.057 98 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 98 K C 1.551 178.144 176.600 -0.013 0.000 1.049 98 K CA 1.757 58.041 56.287 -0.004 0.000 0.931 98 K CB -0.166 32.331 32.500 -0.004 0.000 0.714 98 K HN 0.366 nan 8.250 nan 0.000 0.440 99 D N -0.044 120.322 120.400 -0.056 0.000 2.123 99 D HA -0.183 4.456 4.640 -0.002 0.000 0.196 99 D C 1.785 178.107 176.300 0.037 0.000 0.992 99 D CA 1.309 55.274 54.000 -0.059 0.000 0.833 99 D CB -0.244 40.480 40.800 -0.127 0.000 0.954 99 D HN 0.348 nan 8.370 nan 0.000 0.455 100 Y N 1.069 121.321 120.300 -0.080 0.000 2.145 100 Y HA -0.164 4.384 4.550 -0.003 0.000 0.286 100 Y C 2.557 178.400 175.900 -0.094 0.000 1.145 100 Y CA 0.610 58.661 58.100 -0.082 0.000 1.148 100 Y CB 0.058 38.516 38.460 -0.004 0.000 0.981 100 Y HN 0.043 nan 8.280 nan 0.000 0.507 101 E N 0.177 120.443 120.200 0.111 0.000 2.077 101 E HA -0.232 4.116 4.350 -0.002 0.000 0.193 101 E C 2.064 178.661 176.600 -0.006 0.000 0.989 101 E CA 1.345 57.763 56.400 0.031 0.000 0.800 101 E CB -0.187 29.539 29.700 0.043 0.000 0.746 101 E HN 0.506 nan 8.360 nan 0.000 0.452 102 M N -0.229 119.367 119.600 -0.005 0.000 2.446 102 M HA -0.103 4.375 4.480 -0.002 0.000 0.263 102 M C 2.183 178.455 176.300 -0.046 0.000 1.066 102 M CA 1.010 56.296 55.300 -0.022 0.000 1.087 102 M CB -0.031 32.551 32.600 -0.029 0.000 1.406 102 M HN 0.183 nan 8.290 nan 0.000 0.459 103 M N -0.196 119.363 119.600 -0.069 0.000 2.435 103 M HA -0.037 4.442 4.480 -0.002 0.000 0.265 103 M C 1.863 178.103 176.300 -0.100 0.000 1.104 103 M CA 0.784 56.016 55.300 -0.113 0.000 1.140 103 M CB 0.164 32.647 32.600 -0.196 0.000 1.372 103 M HN 0.272 nan 8.290 nan 0.000 0.456 104 L N -0.282 120.858 121.223 -0.138 0.000 2.042 104 L HA -0.204 4.134 4.340 -0.002 0.000 0.210 104 L C 2.525 179.412 176.870 0.028 0.000 1.076 104 L CA 1.406 56.103 54.840 -0.238 0.000 0.749 104 L CB -1.029 40.793 42.059 -0.396 0.000 0.893 104 L HN 0.291 nan 8.230 nan 0.000 0.432 105 V N -2.524 117.409 119.914 0.031 0.000 2.295 105 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 105 V C 2.065 178.198 176.094 0.064 0.000 1.049 105 V CA 1.766 64.109 62.300 0.071 0.000 1.024 105 V CB -0.775 31.072 31.823 0.038 0.000 0.648 105 V HN 0.442 nan 8.190 nan 0.000 0.447 106 E N 0.156 120.371 120.200 0.026 0.000 2.204 106 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 106 E C 2.185 178.814 176.600 0.047 0.000 0.990 106 E CA 1.626 58.038 56.400 0.019 0.000 0.821 106 E CB -0.206 29.483 29.700 -0.017 0.000 0.750 106 E HN 0.654 nan 8.360 nan 0.000 0.477 107 L N 0.691 121.963 121.223 0.082 0.000 2.044 107 L HA -0.169 4.170 4.340 -0.002 0.000 0.205 107 L C 2.372 179.333 176.870 0.151 0.000 1.075 107 L CA 1.123 56.046 54.840 0.138 0.000 0.747 107 L CB -0.210 41.982 42.059 0.222 0.000 0.903 107 L HN -0.006 nan 8.230 nan 0.000 0.435 108 K N 0.275 120.793 120.400 0.197 0.000 2.044 108 K HA -0.235 4.083 4.320 -0.002 0.000 0.210 108 K C 2.101 178.733 176.600 0.054 0.000 1.049 108 K CA 1.558 57.907 56.287 0.104 0.000 0.927 108 K CB -0.212 32.360 32.500 0.120 0.000 0.713 108 K HN 0.269 nan 8.250 nan 0.000 0.443 109 K N 0.137 120.571 120.400 0.057 0.000 2.063 109 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 109 K C 2.373 178.992 176.600 0.031 0.000 1.048 109 K CA 1.433 57.741 56.287 0.035 0.000 0.928 109 K CB -0.392 32.126 32.500 0.031 0.000 0.713 109 K HN 0.318 nan 8.250 nan 0.000 0.442 110 G N 1.178 110.002 108.800 0.041 0.000 2.442 110 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 110 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 110 G C 1.458 176.377 174.900 0.031 0.000 1.141 110 G CA 0.781 45.904 45.100 0.038 0.000 0.763 110 G HN 0.163 nan 8.290 nan 0.000 0.554 111 M N -0.238 119.379 119.600 0.028 0.000 2.288 111 M HA 0.065 4.543 4.480 -0.002 0.000 0.266 111 M C 2.427 178.729 176.300 0.002 0.000 1.072 111 M CA 0.655 55.962 55.300 0.010 0.000 1.132 111 M CB -0.124 32.470 32.600 -0.010 0.000 1.386 111 M HN 0.083 nan 8.290 nan 0.000 0.432 112 E N 1.124 121.327 120.200 0.004 0.000 2.012 112 E HA -0.226 4.122 4.350 -0.002 0.000 0.197 112 E C 1.940 178.542 176.600 0.004 0.000 1.007 112 E CA 1.330 57.731 56.400 0.001 0.000 0.816 112 E CB -0.579 29.124 29.700 0.005 0.000 0.762 112 E HN 0.442 nan 8.360 nan 0.000 0.451 113 I N 0.635 121.210 120.570 0.009 0.000 2.264 113 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 113 I C 2.002 178.125 176.117 0.010 0.000 1.111 113 I CA 1.785 63.091 61.300 0.010 0.000 1.382 113 I CB -0.814 37.193 38.000 0.013 0.000 1.060 113 I HN -0.038 nan 8.210 nan 0.000 0.418 114 A N 0.807 123.634 122.820 0.011 0.000 1.877 114 A HA -0.255 4.063 4.320 -0.002 0.000 0.216 114 A C 2.225 179.813 177.584 0.006 0.000 1.186 114 A CA 1.799 53.843 52.037 0.011 0.000 0.620 114 A CB -0.753 18.255 19.000 0.014 0.000 0.822 114 A HN 0.655 nan 8.150 nan 0.000 0.443 115 Q N -0.385 119.416 119.800 0.003 0.000 2.084 115 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 115 Q C 1.875 177.875 176.000 -0.000 0.000 0.978 115 Q CA 1.641 57.444 55.803 -0.001 0.000 0.844 115 Q CB -0.278 28.456 28.738 -0.006 0.000 0.898 115 Q HN 0.800 nan 8.270 nan 0.000 0.426 116 N N -0.228 118.473 118.700 0.001 0.000 2.309 116 N HA -0.066 4.672 4.740 -0.002 0.000 0.182 116 N C 0.868 176.380 175.510 0.003 0.000 1.018 116 N CA 0.699 53.750 53.050 0.002 0.000 0.876 116 N CB 0.127 38.615 38.487 0.003 0.000 0.972 116 N HN -0.019 nan 8.380 nan 0.000 0.434 117 S N 0.641 116.343 115.700 0.005 0.000 2.660 117 S HA 0.002 4.471 4.470 -0.002 0.000 0.227 117 S C -0.228 174.375 174.600 0.005 0.000 0.948 117 S CA -0.149 58.054 58.200 0.005 0.000 0.948 117 S CB -0.156 63.049 63.200 0.007 0.000 0.779 117 S HN 0.322 nan 8.310 nan 0.000 0.487 118 D N 1.967 122.369 120.400 0.003 0.000 2.737 118 D HA -0.192 4.447 4.640 -0.002 0.000 0.238 118 D C -0.923 175.379 176.300 0.003 0.000 1.157 118 D CA 0.588 54.589 54.000 0.002 0.000 0.694 118 D CB -0.836 39.965 40.800 0.002 0.000 1.021 118 D HN 0.278 nan 8.370 nan 0.000 0.420 119 D N 0.423 120.825 120.400 0.004 0.000 2.735 119 D HA 0.107 4.746 4.640 -0.002 0.000 0.291 119 D C 0.971 177.274 176.300 0.005 0.000 1.205 119 D CA -0.072 53.931 54.000 0.006 0.000 0.777 119 D CB 0.206 41.011 40.800 0.009 0.000 1.234 119 D HN 0.545 nan 8.370 nan 0.000 0.520 120 E N 0.276 120.477 120.200 0.002 0.000 2.418 120 E HA -0.127 4.221 4.350 -0.002 0.000 0.197 120 E C 1.296 177.897 176.600 0.003 0.000 1.026 120 E CA 0.385 56.785 56.400 0.000 0.000 0.862 120 E CB 0.070 29.768 29.700 -0.004 0.000 0.799 120 E HN 0.268 nan 8.360 nan 0.000 0.518 121 M N 1.392 120.995 119.600 0.005 0.000 2.066 121 M HA -0.121 4.358 4.480 -0.002 0.000 0.259 121 M C 2.326 178.632 176.300 0.012 0.000 1.074 121 M CA 2.080 57.384 55.300 0.007 0.000 1.114 121 M CB -0.834 31.771 32.600 0.007 0.000 1.306 121 M HN 0.022 nan 8.290 nan 0.000 0.411 122 T N -0.503 114.059 114.554 0.014 0.000 2.803 122 T HA -0.165 4.183 4.350 -0.002 0.000 0.269 122 T C 2.075 176.789 174.700 0.023 0.000 1.052 122 T CA 1.723 63.835 62.100 0.021 0.000 1.136 122 T CB -0.483 68.399 68.868 0.023 0.000 0.864 122 T HN 0.448 nan 8.240 nan 0.000 0.467 123 S N 0.839 116.548 115.700 0.016 0.000 2.368 123 S HA -0.184 4.285 4.470 -0.002 0.000 0.225 123 S C 1.888 176.496 174.600 0.012 0.000 1.030 123 S CA 1.899 60.106 58.200 0.012 0.000 0.999 123 S CB -0.536 62.664 63.200 0.001 0.000 0.844 123 S HN 0.589 nan 8.310 nan 0.000 0.459 124 D N 0.218 120.623 120.400 0.009 0.000 2.097 124 D HA -0.117 4.521 4.640 -0.002 0.000 0.195 124 D C 1.974 178.287 176.300 0.021 0.000 0.989 124 D CA 1.246 55.252 54.000 0.009 0.000 0.827 124 D CB -0.338 40.465 40.800 0.006 0.000 0.966 124 D HN 0.354 nan 8.370 nan 0.000 0.456 125 L N -0.003 121.235 121.223 0.025 0.000 1.989 125 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 125 L C 1.941 178.839 176.870 0.046 0.000 1.071 125 L CA 1.620 56.480 54.840 0.033 0.000 0.749 125 L CB -0.884 41.195 42.059 0.033 0.000 0.890 125 L HN 0.133 nan 8.230 nan 0.000 0.431 126 L N -0.825 120.429 121.223 0.052 0.000 2.083 126 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 126 L C 2.398 179.327 176.870 0.099 0.000 1.083 126 L CA 1.699 56.584 54.840 0.076 0.000 0.752 126 L CB -1.430 40.673 42.059 0.074 0.000 0.899 126 L HN 0.458 nan 8.230 nan 0.000 0.433 127 L N -0.217 121.044 121.223 0.063 0.000 2.042 127 L HA -0.083 4.256 4.340 -0.002 0.000 0.210 127 L C 2.289 179.219 176.870 0.099 0.000 1.076 127 L CA 2.242 57.114 54.840 0.054 0.000 0.749 127 L CB -1.580 40.477 42.059 -0.003 0.000 0.893 127 L HN 0.210 nan 8.230 nan 0.000 0.432 128 G N 0.173 109.017 108.800 0.072 0.000 2.421 128 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.216 128 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.216 128 G C 1.641 176.594 174.900 0.088 0.000 1.171 128 G CA 1.230 46.372 45.100 0.071 0.000 0.775 128 G HN 0.532 nan 8.290 nan 0.000 0.543 129 I N -0.800 119.812 120.570 0.071 0.000 2.208 129 I HA -0.220 3.948 4.170 -0.002 0.000 0.245 129 I C 2.463 178.617 176.117 0.061 0.000 1.097 129 I CA 1.320 62.625 61.300 0.009 0.000 1.363 129 I CB -0.428 37.537 38.000 -0.059 0.000 1.051 129 I HN 0.213 nan 8.210 nan 0.000 0.413 130 Y N 1.979 122.282 120.300 0.004 0.000 2.097 130 Y HA -0.330 4.219 4.550 -0.003 0.000 0.282 130 Y C 2.872 178.783 175.900 0.018 0.000 1.152 130 Y CA 2.501 60.609 58.100 0.013 0.000 1.136 130 Y CB -0.381 38.088 38.460 0.014 0.000 0.975 130 Y HN 0.068 nan 8.280 nan 0.000 0.498 131 T N 0.057 114.785 114.554 0.290 0.000 2.684 131 T HA -0.274 4.075 4.350 -0.002 0.000 0.267 131 T C 1.708 176.460 174.700 0.087 0.000 1.036 131 T CA 1.687 63.899 62.100 0.187 0.000 1.148 131 T CB -0.398 68.540 68.868 0.118 0.000 0.863 131 T HN 0.502 nan 8.240 nan 0.000 0.436 132 E N 0.761 120.993 120.200 0.053 0.000 2.023 132 E HA -0.147 4.201 4.350 -0.002 0.000 0.196 132 E C 2.220 178.812 176.600 -0.013 0.000 1.003 132 E CA 1.152 57.554 56.400 0.003 0.000 0.809 132 E CB -0.235 29.499 29.700 0.057 0.000 0.755 132 E HN 0.436 nan 8.360 nan 0.000 0.449 133 L N 0.631 121.839 121.223 -0.025 0.000 2.046 133 L HA -0.177 4.161 4.340 -0.002 0.000 0.208 133 L C 2.585 179.475 176.870 0.033 0.000 1.077 133 L CA 1.296 56.086 54.840 -0.082 0.000 0.747 133 L CB -0.688 41.215 42.059 -0.260 0.000 0.896 133 L HN 0.228 nan 8.230 nan 0.000 0.432 134 E N 0.452 120.649 120.200 -0.005 0.000 2.097 134 E HA -0.288 4.061 4.350 -0.002 0.000 0.196 134 E C 2.187 178.900 176.600 0.189 0.000 1.000 134 E CA 1.442 57.887 56.400 0.074 0.000 0.804 134 E CB -0.048 29.714 29.700 0.103 0.000 0.740 134 E HN 0.391 nan 8.360 nan 0.000 0.454 135 K N 0.052 120.550 120.400 0.163 0.000 2.025 135 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 135 K C 2.200 178.927 176.600 0.211 0.000 1.049 135 K CA 1.162 57.609 56.287 0.268 0.000 0.933 135 K CB -0.035 32.530 32.500 0.108 0.000 0.714 135 K HN 0.162 nan 8.250 nan 0.000 0.438 136 H N 0.186 119.341 119.070 0.141 0.000 2.289 136 H HA -0.138 4.416 4.556 -0.003 0.000 0.296 136 H C 2.063 177.471 175.328 0.134 0.000 1.091 136 H CA 1.676 57.795 56.048 0.118 0.000 1.274 136 H CB -0.539 29.366 29.762 0.238 0.000 1.364 136 H HN 0.383 nan 8.280 nan 0.000 0.490 137 A N 1.182 124.212 122.820 0.349 0.000 1.927 137 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 137 A C 2.431 180.148 177.584 0.222 0.000 1.185 137 A CA 2.001 54.196 52.037 0.264 0.000 0.639 137 A CB -1.280 17.858 19.000 0.229 0.000 0.820 137 A HN 0.663 nan 8.150 nan 0.000 0.451 138 W N 0.483 121.852 121.300 0.115 0.000 2.354 138 W HA -0.193 4.464 4.660 -0.004 0.000 0.315 138 W C 2.090 178.669 176.519 0.100 0.000 1.206 138 W CA 1.986 59.384 57.345 0.088 0.000 1.290 138 W CB -0.717 28.781 29.460 0.063 0.000 1.152 138 W HN 0.302 nan 8.180 nan 0.000 0.489 139 M N 0.010 119.173 119.600 -0.729 0.000 2.117 139 M HA -0.195 4.283 4.480 -0.002 0.000 0.262 139 M C 2.089 178.226 176.300 -0.271 0.000 1.065 139 M CA 1.361 56.171 55.300 -0.817 0.000 1.114 139 M CB -1.052 31.129 32.600 -0.699 0.000 1.361 139 M HN 0.034 nan 8.290 nan 0.000 0.408 140 L N 0.352 121.514 121.223 -0.101 0.000 2.012 140 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 140 L C 2.576 179.502 176.870 0.094 0.000 1.073 140 L CA 1.872 56.712 54.840 -0.000 0.000 0.748 140 L CB -1.152 40.926 42.059 0.031 0.000 0.891 140 L HN 0.290 nan 8.230 nan 0.000 0.431 141 R N -0.542 120.008 120.500 0.084 0.000 2.080 141 R HA -0.190 4.149 4.340 -0.002 0.000 0.236 141 R C 2.145 178.512 176.300 0.112 0.000 1.137 141 R CA 1.686 57.854 56.100 0.113 0.000 0.943 141 R CB -0.311 30.077 30.300 0.147 0.000 0.846 141 R HN 0.342 nan 8.270 nan 0.000 0.431 142 A N 0.082 122.956 122.820 0.091 0.000 2.024 142 A HA -0.188 4.130 4.320 -0.002 0.000 0.220 142 A C 1.953 179.592 177.584 0.092 0.000 1.164 142 A CA 1.230 53.326 52.037 0.098 0.000 0.643 142 A CB -0.764 18.282 19.000 0.077 0.000 0.806 142 A HN 0.571 nan 8.150 nan 0.000 0.451 143 F N 0.066 119.979 119.950 -0.063 0.000 2.186 143 F HA -0.090 4.437 4.527 -0.001 0.000 0.299 143 F C 1.640 177.424 175.800 -0.027 0.000 1.090 143 F CA 1.130 59.096 58.000 -0.057 0.000 1.307 143 F CB -0.061 38.890 39.000 -0.081 0.000 1.019 143 F HN 0.113 nan 8.300 nan 0.000 0.489 144 L N 0.200 121.433 121.223 0.017 0.000 2.042 144 L HA -0.007 4.332 4.340 -0.002 0.000 0.204 144 L C 1.094 177.927 176.870 -0.062 0.000 1.130 144 L CA 0.924 55.725 54.840 -0.065 0.000 0.779 144 L CB -1.851 40.232 42.059 0.040 0.000 0.918 144 L HN 0.033 nan 8.230 nan 0.000 0.450 145 N N 0.000 118.701 118.700 0.002 0.000 1.763 145 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 145 N CA 0.000 53.056 53.050 0.009 0.000 0.885 145 N CB 0.000 38.514 38.487 0.045 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667