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 1uw9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEADKA DATA SEQUENCE YVSNESAIRF GSVSCLYYDN RYWTMWKLPM FGCRDPMQVL REIVACTKAF DATA SEQUENCE PDAYVRLVAF DNQKQVQIMG FLVQRPKSAR DWQPANKRSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 3.012 122.651 119.600 0.064 0.000 2.318 2 M HA 0.576 5.056 4.480 0.000 0.000 0.347 2 M C -0.425 175.940 176.300 0.109 0.000 1.175 2 M CA -0.779 54.568 55.300 0.078 0.000 1.075 2 M CB 1.571 34.226 32.600 0.092 0.000 1.614 2 M HN 0.379 nan 8.290 nan 0.000 0.456 3 V N 2.473 122.444 119.914 0.096 0.000 2.370 3 V HA 0.242 4.362 4.120 0.000 0.000 0.279 3 V C -0.378 175.811 176.094 0.158 0.000 1.029 3 V CA -0.822 61.550 62.300 0.119 0.000 0.870 3 V CB 1.523 33.387 31.823 0.067 0.000 0.984 3 V HN 0.803 nan 8.190 nan 0.000 0.451 4 W N 4.526 125.838 121.300 0.019 0.000 2.446 4 W HA 0.123 4.783 4.660 -0.000 0.000 0.316 4 W C 0.558 177.087 176.519 0.017 0.000 1.376 4 W CA 0.098 57.459 57.345 0.026 0.000 1.300 4 W CB 1.122 30.607 29.460 0.042 0.000 1.351 4 W HN 0.600 nan 8.180 nan 0.000 0.530 5 T N 8.052 122.415 114.554 -0.318 0.000 2.870 5 T HA 0.102 4.452 4.350 0.000 0.000 0.300 5 T C -1.006 173.625 174.700 -0.114 0.000 0.989 5 T CA -1.233 60.752 62.100 -0.191 0.000 1.139 5 T CB 1.267 69.998 68.868 -0.228 0.000 0.920 5 T HN 0.379 nan 8.240 nan 0.000 0.537 6 P HA 0.163 nan 4.420 nan 0.000 0.251 6 P C -0.249 177.042 177.300 -0.015 0.000 1.223 6 P CA 0.121 63.235 63.100 0.024 0.000 0.796 6 P CB 0.234 31.959 31.700 0.040 0.000 1.068 7 V N 0.224 120.109 119.914 -0.049 0.000 2.815 7 V HA 0.324 4.444 4.120 0.000 0.000 0.314 7 V C -0.021 176.023 176.094 -0.083 0.000 1.064 7 V CA -0.952 61.317 62.300 -0.052 0.000 0.952 7 V CB 1.642 33.436 31.823 -0.049 0.000 1.020 7 V HN -0.193 nan 8.190 nan 0.000 0.439 8 N N 2.551 121.208 118.700 -0.072 0.000 2.439 8 N HA 0.262 5.002 4.740 0.000 0.000 0.243 8 N C 0.075 175.568 175.510 -0.029 0.000 1.088 8 N CA 0.032 53.061 53.050 -0.034 0.000 0.940 8 N CB 0.090 38.565 38.487 -0.019 0.000 1.180 8 N HN 0.777 nan 8.380 nan 0.000 0.505 9 N N 1.921 120.609 118.700 -0.019 0.000 2.517 9 N HA 0.043 4.783 4.740 0.000 0.000 0.285 9 N C -0.750 174.788 175.510 0.047 0.000 1.528 9 N CA -0.317 52.721 53.050 -0.020 0.000 0.892 9 N CB 0.225 38.642 38.487 -0.118 0.000 1.356 9 N HN 0.258 nan 8.380 nan 0.000 0.495 10 K N 0.966 121.409 120.400 0.072 0.000 2.436 10 K HA 0.092 4.412 4.320 0.000 0.000 0.275 10 K C 0.311 177.017 176.600 0.176 0.000 0.999 10 K CA 0.339 56.644 56.287 0.030 0.000 0.980 10 K CB 0.864 33.285 32.500 -0.132 0.000 0.919 10 K HN 0.235 nan 8.250 nan 0.000 0.484 11 M N 1.178 120.857 119.600 0.132 0.000 2.872 11 M HA 0.387 4.868 4.480 0.000 0.000 0.290 11 M C -0.094 176.345 176.300 0.231 0.000 1.180 11 M CA -0.555 54.859 55.300 0.189 0.000 0.839 11 M CB 0.430 33.111 32.600 0.136 0.000 1.667 11 M HN 0.514 nan 8.290 nan 0.000 0.512 12 F N 0.486 120.538 119.950 0.169 0.000 2.538 12 F HA 0.191 4.718 4.527 0.000 0.000 0.390 12 F C 0.259 176.102 175.800 0.072 0.000 1.448 12 F CA -0.040 58.035 58.000 0.125 0.000 1.115 12 F CB 0.476 39.542 39.000 0.111 0.000 1.268 12 F HN 0.532 nan 8.300 nan 0.000 0.515 13 E N -0.963 119.331 120.200 0.157 0.000 3.365 13 E HA -0.256 4.094 4.350 0.000 0.000 0.286 13 E C 0.036 176.701 176.600 0.108 0.000 1.466 13 E CA 1.241 57.691 56.400 0.084 0.000 1.995 13 E CB -1.099 28.586 29.700 -0.025 0.000 1.981 13 E HN 0.176 nan 8.360 nan 0.000 0.495 14 T N 1.077 115.614 114.554 -0.028 0.000 2.831 14 T HA 0.227 4.577 4.350 0.000 0.000 0.291 14 T C 0.902 175.532 174.700 -0.118 0.000 0.981 14 T CA 1.264 63.235 62.100 -0.216 0.000 1.174 14 T CB -0.607 67.983 68.868 -0.463 0.000 0.929 14 T HN 0.439 nan 8.240 nan 0.000 0.532 15 F N 0.184 120.208 119.950 0.123 0.000 2.411 15 F HA -0.313 4.214 4.527 0.000 0.000 0.393 15 F C 1.984 177.870 175.800 0.143 0.000 0.576 15 F CA 0.420 58.469 58.000 0.083 0.000 1.609 15 F CB -2.078 36.893 39.000 -0.049 0.000 2.186 15 F HN 0.653 nan 8.300 nan 0.000 0.274 16 S N -0.941 114.979 115.700 0.366 0.000 2.555 16 S HA -0.059 4.411 4.470 0.000 0.000 0.230 16 S C 0.870 175.586 174.600 0.192 0.000 0.978 16 S CA 0.891 59.258 58.200 0.278 0.000 0.934 16 S CB -0.384 62.985 63.200 0.281 0.000 0.766 16 S HN 0.524 nan 8.310 nan 0.000 0.533 17 Y N 1.467 121.894 120.300 0.212 0.000 2.466 17 Y HA 0.474 5.024 4.550 0.000 0.000 0.272 17 Y C 0.857 176.864 175.900 0.180 0.000 1.169 17 Y CA -0.577 57.651 58.100 0.213 0.000 1.285 17 Y CB -0.114 38.451 38.460 0.175 0.000 1.078 17 Y HN 0.218 nan 8.280 nan 0.000 0.523 18 L N 0.422 121.802 121.223 0.262 0.000 2.431 18 L HA 0.379 4.719 4.340 0.000 0.000 0.260 18 L C -2.027 174.910 176.870 0.112 0.000 1.098 18 L CA -2.279 52.654 54.840 0.154 0.000 0.800 18 L CB 0.296 42.403 42.059 0.080 0.000 1.210 18 L HN -0.160 nan 8.230 nan 0.000 0.465 19 P HA 0.110 nan 4.420 nan 0.000 0.269 19 P C -2.466 174.858 177.300 0.040 0.000 1.215 19 P CA -0.760 62.376 63.100 0.060 0.000 0.780 19 P CB -0.314 31.406 31.700 0.034 0.000 0.898 20 P HA -0.007 nan 4.420 nan 0.000 0.264 20 P C -0.351 176.942 177.300 -0.011 0.000 1.183 20 P CA 0.483 63.601 63.100 0.031 0.000 0.763 20 P CB 0.187 31.916 31.700 0.049 0.000 0.807 21 L N 2.566 123.766 121.223 -0.038 0.000 2.455 21 L HA 0.114 4.455 4.340 0.000 0.000 0.272 21 L C 1.492 178.334 176.870 -0.046 0.000 1.174 21 L CA -0.215 54.573 54.840 -0.087 0.000 0.869 21 L CB -0.108 41.862 42.059 -0.148 0.000 1.130 21 L HN 0.473 nan 8.230 nan 0.000 0.474 22 T N -1.893 112.629 114.554 -0.054 0.000 2.766 22 T HA 0.039 4.389 4.350 0.000 0.000 0.295 22 T C 0.831 175.517 174.700 -0.023 0.000 1.024 22 T CA -0.758 61.323 62.100 -0.032 0.000 1.018 22 T CB 1.011 69.859 68.868 -0.033 0.000 1.002 22 T HN 0.507 nan 8.240 nan 0.000 0.532 23 D N -0.048 120.346 120.400 -0.010 0.000 2.117 23 D HA -0.105 4.535 4.640 0.000 0.000 0.197 23 D C 1.873 178.173 176.300 -0.001 0.000 0.987 23 D CA 1.403 55.404 54.000 0.002 0.000 0.829 23 D CB -0.266 40.535 40.800 0.002 0.000 0.961 23 D HN 0.876 nan 8.370 nan 0.000 0.460 24 E N 0.389 120.581 120.200 -0.013 0.000 2.110 24 E HA -0.197 4.153 4.350 0.000 0.000 0.193 24 E C 1.944 178.522 176.600 -0.036 0.000 0.988 24 E CA 0.893 57.282 56.400 -0.018 0.000 0.804 24 E CB 0.135 29.821 29.700 -0.023 0.000 0.745 24 E HN 0.315 nan 8.360 nan 0.000 0.458 25 Q N -0.002 119.760 119.800 -0.064 0.000 2.119 25 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 25 Q C 2.289 178.217 176.000 -0.121 0.000 0.972 25 Q CA 1.228 56.957 55.803 -0.124 0.000 0.847 25 Q CB 0.012 28.644 28.738 -0.176 0.000 0.903 25 Q HN 0.391 nan 8.270 nan 0.000 0.433 26 I N 0.636 121.178 120.570 -0.046 0.000 2.142 26 I HA -0.287 3.883 4.170 0.000 0.000 0.240 26 I C 2.453 178.637 176.117 0.111 0.000 1.078 26 I CA 1.009 62.353 61.300 0.074 0.000 1.343 26 I CB -0.460 37.629 38.000 0.148 0.000 1.046 26 I HN 0.158 nan 8.210 nan 0.000 0.405 27 A N 0.803 123.662 122.820 0.065 0.000 1.948 27 A HA -0.249 4.071 4.320 0.000 0.000 0.220 27 A C 2.518 180.142 177.584 0.067 0.000 1.177 27 A CA 2.134 54.210 52.037 0.064 0.000 0.636 27 A CB -0.911 18.111 19.000 0.036 0.000 0.815 27 A HN 0.472 nan 8.150 nan 0.000 0.449 28 A N -1.426 121.413 122.820 0.032 0.000 1.933 28 A HA -0.160 4.160 4.320 0.000 0.000 0.218 28 A C 2.105 179.739 177.584 0.083 0.000 1.175 28 A CA 1.626 53.680 52.037 0.028 0.000 0.628 28 A CB -0.389 18.591 19.000 -0.032 0.000 0.814 28 A HN 0.502 nan 8.150 nan 0.000 0.444 29 Q N -0.315 119.541 119.800 0.093 0.000 2.119 29 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 29 Q C 2.308 178.514 176.000 0.343 0.000 0.972 29 Q CA 1.469 57.409 55.803 0.229 0.000 0.847 29 Q CB -0.733 28.137 28.738 0.221 0.000 0.903 29 Q HN 0.495 nan 8.270 nan 0.000 0.433 30 V N 1.800 121.870 119.914 0.261 0.000 2.358 30 V HA -0.220 3.900 4.120 0.000 0.000 0.246 30 V C 1.702 177.895 176.094 0.164 0.000 1.047 30 V CA 1.834 64.258 62.300 0.206 0.000 1.035 30 V CB -0.525 31.386 31.823 0.148 0.000 0.658 30 V HN 0.221 nan 8.190 nan 0.000 0.452 31 D N -0.833 119.653 120.400 0.143 0.000 2.123 31 D HA -0.217 4.423 4.640 0.000 0.000 0.196 31 D C 1.930 178.310 176.300 0.133 0.000 0.992 31 D CA 1.527 55.592 54.000 0.108 0.000 0.833 31 D CB -0.301 40.552 40.800 0.088 0.000 0.954 31 D HN 0.563 nan 8.370 nan 0.000 0.455 32 Y N 1.352 121.688 120.300 0.061 0.000 2.181 32 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 32 Y C 2.193 178.117 175.900 0.040 0.000 1.146 32 Y CA 1.083 59.219 58.100 0.059 0.000 1.164 32 Y CB -0.442 38.103 38.460 0.143 0.000 0.982 32 Y HN -0.073 nan 8.280 nan 0.000 0.515 33 I N -1.211 119.440 120.570 0.134 0.000 2.127 33 I HA -0.344 3.827 4.170 0.000 0.000 0.241 33 I C 2.243 178.305 176.117 -0.092 0.000 1.075 33 I CA 1.560 62.931 61.300 0.118 0.000 1.334 33 I CB -0.667 37.469 38.000 0.227 0.000 1.040 33 I HN 0.057 nan 8.210 nan 0.000 0.405 34 V N 0.929 120.818 119.914 -0.041 0.000 2.358 34 V HA -0.251 3.869 4.120 0.000 0.000 0.246 34 V C 2.704 178.705 176.094 -0.155 0.000 1.047 34 V CA 1.830 64.090 62.300 -0.065 0.000 1.035 34 V CB -0.991 30.828 31.823 -0.008 0.000 0.658 34 V HN 0.497 nan 8.190 nan 0.000 0.452 35 A N 0.260 122.975 122.820 -0.175 0.000 1.978 35 A HA -0.227 4.093 4.320 0.000 0.000 0.220 35 A C 1.952 179.316 177.584 -0.368 0.000 1.170 35 A CA 2.012 53.926 52.037 -0.206 0.000 0.636 35 A CB -0.534 18.385 19.000 -0.136 0.000 0.810 35 A HN 0.623 nan 8.150 nan 0.000 0.448 36 N N -1.070 117.227 118.700 -0.672 0.000 2.336 36 N HA 0.115 4.855 4.740 0.000 0.000 0.189 36 N C 1.022 176.006 175.510 -0.876 0.000 1.113 36 N CA 0.869 53.300 53.050 -1.032 0.000 0.858 36 N CB 0.354 37.538 38.487 -2.173 0.000 0.970 36 N HN 0.616 nan 8.380 nan 0.000 0.471 37 G N 0.801 109.302 108.800 -0.498 0.000 2.176 37 G HA2 -0.211 3.749 3.960 0.000 0.000 0.252 37 G HA3 -0.211 3.749 3.960 0.000 0.000 0.252 37 G C -0.206 174.652 174.900 -0.071 0.000 1.024 37 G CA -0.152 44.813 45.100 -0.226 0.000 0.755 37 G HN 0.213 nan 8.290 nan 0.000 0.507 38 W N -0.644 120.645 121.300 -0.017 0.000 2.183 38 W HA 0.664 5.324 4.660 0.000 0.000 0.348 38 W C 0.783 177.321 176.519 0.033 0.000 1.257 38 W CA -1.585 55.765 57.345 0.009 0.000 1.324 38 W CB 0.220 29.660 29.460 -0.034 0.000 1.144 38 W HN 0.064 nan 8.180 nan 0.000 0.622 39 I N 3.967 124.731 120.570 0.322 0.000 2.297 39 I HA 0.145 4.315 4.170 0.000 0.000 0.291 39 I C -1.975 174.201 176.117 0.098 0.000 1.033 39 I CA -1.878 59.539 61.300 0.196 0.000 1.253 39 I CB 0.535 38.679 38.000 0.241 0.000 1.396 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 P HA 0.176 nan 4.420 nan 0.000 0.275 40 P C -0.794 176.493 177.300 -0.022 0.000 1.228 40 P CA -0.415 62.683 63.100 -0.004 0.000 0.786 40 P CB 1.030 32.747 31.700 0.028 0.000 0.927 41 C N 3.398 122.667 119.300 -0.052 0.000 3.171 41 C HA 0.593 5.053 4.460 0.000 0.000 0.336 41 C C -1.437 173.574 174.990 0.034 0.000 1.198 41 C CA -0.520 58.519 59.018 0.035 0.000 1.319 41 C CB 0.294 28.126 27.740 0.153 0.000 1.682 41 C HN 0.456 nan 8.230 nan 0.000 0.497 42 L N 3.787 125.105 121.223 0.159 0.000 2.334 42 L HA 0.703 5.043 4.340 0.000 0.000 0.276 42 L C -0.157 176.892 176.870 0.299 0.000 1.014 42 L CA -0.153 54.789 54.840 0.170 0.000 0.815 42 L CB 1.690 43.839 42.059 0.151 0.000 1.268 42 L HN 0.675 nan 8.230 nan 0.000 0.428 43 E N 2.139 122.513 120.200 0.290 0.000 2.343 43 E HA 0.652 5.002 4.350 0.000 0.000 0.270 43 E C -1.587 175.346 176.600 0.555 0.000 0.895 43 E CA -0.668 55.964 56.400 0.387 0.000 0.767 43 E CB 2.989 32.866 29.700 0.295 0.000 1.248 43 E HN 0.384 nan 8.360 nan 0.000 0.440 44 F N -0.819 119.292 119.950 0.269 0.000 2.645 44 F HA 0.903 5.431 4.527 0.000 0.000 0.310 44 F C -1.554 174.031 175.800 -0.358 0.000 1.102 44 F CA -1.029 56.960 58.000 -0.019 0.000 0.952 44 F CB 1.462 40.360 39.000 -0.169 0.000 1.326 44 F HN 0.517 nan 8.300 nan 0.000 0.456 45 A N 1.370 123.815 122.820 -0.625 0.000 2.566 45 A HA 0.566 4.886 4.320 0.000 0.000 0.297 45 A C -1.044 176.309 177.584 -0.386 0.000 1.059 45 A CA -0.742 50.823 52.037 -0.786 0.000 0.691 45 A CB 1.266 19.285 19.000 -1.634 0.000 1.282 45 A HN 1.037 nan 8.150 nan 0.000 0.401 46 E N 1.554 121.625 120.200 -0.215 0.000 2.408 46 E HA 0.453 4.803 4.350 0.000 0.000 0.259 46 E C 1.137 177.726 176.600 -0.018 0.000 1.110 46 E CA -0.064 56.302 56.400 -0.057 0.000 0.929 46 E CB 0.853 30.548 29.700 -0.009 0.000 0.971 46 E HN 0.905 nan 8.360 nan 0.000 0.438 47 A N 2.623 125.507 122.820 0.107 0.000 1.917 47 A HA -0.263 4.057 4.320 0.000 0.000 0.219 47 A C 1.614 179.264 177.584 0.110 0.000 1.182 47 A CA 2.046 54.223 52.037 0.233 0.000 0.633 47 A CB -0.731 18.418 19.000 0.249 0.000 0.819 47 A HN 0.759 nan 8.150 nan 0.000 0.448 48 D N -0.473 119.967 120.400 0.066 0.000 2.309 48 D HA -0.054 4.586 4.640 0.000 0.000 0.212 48 D C 1.092 177.403 176.300 0.017 0.000 0.968 48 D CA 0.896 54.929 54.000 0.054 0.000 0.882 48 D CB 0.023 40.850 40.800 0.046 0.000 0.918 48 D HN 0.335 nan 8.370 nan 0.000 0.503 49 K N -0.181 120.185 120.400 -0.056 0.000 2.455 49 K HA 0.352 4.672 4.320 0.000 0.000 0.206 49 K C 1.028 177.520 176.600 -0.179 0.000 1.027 49 K CA -0.117 56.113 56.287 -0.095 0.000 1.113 49 K CB 1.317 33.735 32.500 -0.137 0.000 0.850 49 K HN -0.032 nan 8.250 nan 0.000 0.503 50 A N 0.028 122.715 122.820 -0.221 0.000 1.911 50 A HA 0.095 4.415 4.320 0.000 0.000 0.212 50 A C 0.360 177.808 177.584 -0.226 0.000 1.189 50 A CA 0.722 52.531 52.037 -0.381 0.000 0.639 50 A CB -0.014 18.465 19.000 -0.868 0.000 0.839 50 A HN 0.193 nan 8.150 nan 0.000 0.449 51 Y N -1.510 118.776 120.300 -0.023 0.000 2.387 51 Y HA 0.461 5.011 4.550 0.000 0.000 0.336 51 Y C 0.484 176.360 175.900 -0.041 0.000 1.067 51 Y CA -1.015 57.030 58.100 -0.092 0.000 1.114 51 Y CB 1.436 39.817 38.460 -0.132 0.000 1.208 51 Y HN -0.092 nan 8.280 nan 0.000 0.458 52 V N 3.813 123.781 119.914 0.090 0.000 2.726 52 V HA -0.016 4.104 4.120 0.000 0.000 0.304 52 V C 0.156 176.293 176.094 0.073 0.000 1.115 52 V CA 1.075 63.389 62.300 0.023 0.000 1.264 52 V CB -0.088 31.649 31.823 -0.144 0.000 0.867 52 V HN 0.919 nan 8.190 nan 0.000 0.498 53 S N 4.535 120.303 115.700 0.113 0.000 2.794 53 S HA 0.564 5.034 4.470 0.000 0.000 0.299 53 S C -0.094 174.607 174.600 0.170 0.000 1.179 53 S CA -0.795 57.479 58.200 0.123 0.000 0.838 53 S CB 1.940 65.199 63.200 0.098 0.000 1.206 53 S HN 0.588 nan 8.310 nan 0.000 0.523 54 N N 0.506 119.285 118.700 0.131 0.000 2.170 54 N HA 0.092 4.832 4.740 0.000 0.000 0.222 54 N C 1.231 176.765 175.510 0.040 0.000 1.218 54 N CA 0.290 53.411 53.050 0.120 0.000 0.889 54 N CB 0.288 38.830 38.487 0.091 0.000 1.083 54 N HN 0.815 nan 8.380 nan 0.000 0.520 55 E N 0.776 120.999 120.200 0.038 0.000 2.160 55 E HA -0.090 4.260 4.350 0.000 0.000 0.195 55 E C 0.884 177.425 176.600 -0.099 0.000 0.991 55 E CA 1.109 57.498 56.400 -0.017 0.000 0.810 55 E CB -0.298 29.407 29.700 0.008 0.000 0.742 55 E HN -0.036 nan 8.360 nan 0.000 0.466 56 S N 1.127 116.763 115.700 -0.106 0.000 2.447 56 S HA 0.082 4.552 4.470 0.000 0.000 0.233 56 S C 1.991 176.089 174.600 -0.837 0.000 1.006 56 S CA 0.741 58.756 58.200 -0.307 0.000 0.957 56 S CB -0.162 62.949 63.200 -0.149 0.000 0.773 56 S HN 0.544 nan 8.310 nan 0.000 0.507 57 A N 1.323 123.646 122.820 -0.827 0.000 2.125 57 A HA 0.026 4.346 4.320 0.000 0.000 0.219 57 A C 1.878 179.100 177.584 -0.604 0.000 1.156 57 A CA 0.636 52.011 52.037 -1.102 0.000 0.671 57 A CB -0.674 18.077 19.000 -0.415 0.000 0.794 57 A HN 0.542 nan 8.150 nan 0.000 0.459 58 I N -0.792 119.556 120.570 -0.370 0.000 2.423 58 I HA -0.249 3.921 4.170 0.000 0.000 0.254 58 I C 2.090 178.109 176.117 -0.164 0.000 1.151 58 I CA 1.181 62.363 61.300 -0.195 0.000 1.421 58 I CB -0.048 37.876 38.000 -0.126 0.000 1.079 58 I HN 0.317 nan 8.210 nan 0.000 0.431 59 R N -0.456 119.892 120.500 -0.254 0.000 2.310 59 R HA 0.159 4.499 4.340 0.000 0.000 0.202 59 R C 0.067 176.458 176.300 0.150 0.000 0.933 59 R CA -0.030 56.031 56.100 -0.065 0.000 1.054 59 R CB 0.067 30.339 30.300 -0.048 0.000 0.985 59 R HN 0.241 nan 8.270 nan 0.000 0.489 60 F N -0.476 119.415 119.950 -0.099 0.000 2.399 60 F HA 0.349 4.876 4.527 0.000 0.000 0.328 60 F C 1.618 177.376 175.800 -0.070 0.000 1.084 60 F CA -1.352 56.584 58.000 -0.106 0.000 1.053 60 F CB 1.139 40.052 39.000 -0.144 0.000 1.209 60 F HN -0.008 nan 8.300 nan 0.000 0.502 61 G N 0.156 109.027 108.800 0.119 0.000 2.679 61 G HA2 0.005 3.966 3.960 0.000 0.000 0.202 61 G HA3 0.005 3.966 3.960 0.000 0.000 0.202 61 G C -0.053 174.879 174.900 0.054 0.000 1.566 61 G CA -0.471 44.660 45.100 0.051 0.000 1.074 61 G HN 0.520 nan 8.290 nan 0.000 0.564 62 S N 0.510 116.216 115.700 0.010 0.000 3.324 62 S HA 0.253 4.723 4.470 0.000 0.000 0.229 62 S C 0.678 175.264 174.600 -0.023 0.000 1.417 62 S CA -0.068 58.136 58.200 0.008 0.000 1.211 62 S CB -0.122 63.078 63.200 -0.000 0.000 1.157 62 S HN 0.850 nan 8.310 nan 0.000 0.491 63 V N -1.228 118.656 119.914 -0.051 0.000 2.991 63 V HA 0.297 4.417 4.120 0.000 0.000 0.355 63 V C 1.213 177.220 176.094 -0.145 0.000 1.384 63 V CA -0.037 62.173 62.300 -0.150 0.000 1.171 63 V CB -0.226 31.422 31.823 -0.291 0.000 1.190 63 V HN 0.502 nan 8.190 nan 0.000 0.540 64 S N -1.053 114.674 115.700 0.045 0.000 2.562 64 S HA 0.038 4.508 4.470 0.000 0.000 0.221 64 S C 0.905 175.521 174.600 0.026 0.000 0.975 64 S CA 0.318 58.613 58.200 0.158 0.000 0.918 64 S CB -0.914 62.413 63.200 0.211 0.000 0.772 64 S HN 0.631 nan 8.310 nan 0.000 0.531 65 C N 2.484 121.775 119.300 -0.015 0.000 2.419 65 C HA 0.153 4.614 4.460 0.000 0.000 0.398 65 C C 1.452 176.403 174.990 -0.065 0.000 1.498 65 C CA 0.016 59.013 59.018 -0.035 0.000 1.494 65 C CB -2.055 25.675 27.740 -0.017 0.000 2.485 65 C HN 0.823 nan 8.230 nan 0.000 0.608 66 L N 2.062 123.205 121.223 -0.133 0.000 4.001 66 L HA -0.242 4.099 4.340 0.000 0.000 0.413 66 L C -0.026 176.700 176.870 -0.240 0.000 1.185 66 L CA 0.478 55.241 54.840 -0.129 0.000 0.963 66 L CB -1.680 40.392 42.059 0.021 0.000 1.976 66 L HN 0.831 nan 8.230 nan 0.000 0.939 67 Y N 0.268 120.273 120.300 -0.491 0.000 2.335 67 Y HA 0.595 5.145 4.550 0.000 0.000 0.339 67 Y C -0.211 175.287 175.900 -0.669 0.000 0.987 67 Y CA -0.545 57.361 58.100 -0.322 0.000 1.140 67 Y CB 0.724 39.201 38.460 0.028 0.000 1.173 67 Y HN 0.014 nan 8.280 nan 0.000 0.486 68 Y N 3.441 123.407 120.300 -0.557 0.000 2.504 68 Y HA 0.297 4.847 4.550 0.000 0.000 0.344 68 Y C -0.399 175.197 175.900 -0.506 0.000 1.023 68 Y CA -1.509 56.390 58.100 -0.335 0.000 1.020 68 Y CB 1.267 39.632 38.460 -0.158 0.000 1.282 68 Y HN 0.532 nan 8.280 nan 0.000 0.454 69 D N 2.186 122.567 120.400 -0.032 0.000 2.344 69 D HA 0.091 4.731 4.640 0.000 0.000 0.244 69 D C -0.016 176.318 176.300 0.056 0.000 1.134 69 D CA 0.349 54.365 54.000 0.028 0.000 0.930 69 D CB 0.630 41.509 40.800 0.132 0.000 1.175 69 D HN 0.702 nan 8.370 nan 0.000 0.437 70 N N 0.310 119.063 118.700 0.087 0.000 2.878 70 N HA -0.188 4.552 4.740 0.000 0.000 0.247 70 N C 0.928 176.528 175.510 0.151 0.000 1.021 70 N CA 0.579 53.719 53.050 0.149 0.000 0.873 70 N CB -0.868 37.701 38.487 0.136 0.000 1.128 70 N HN 0.478 nan 8.380 nan 0.000 0.571 71 R N -0.544 119.954 120.500 -0.003 0.000 2.062 71 R HA 0.022 4.362 4.340 0.000 0.000 0.229 71 R C 0.160 176.383 176.300 -0.128 0.000 1.128 71 R CA 0.905 56.913 56.100 -0.153 0.000 0.960 71 R CB -0.100 30.028 30.300 -0.286 0.000 0.855 71 R HN 0.175 nan 8.270 nan 0.000 0.432 72 Y N -0.097 120.231 120.300 0.047 0.000 2.526 72 Y HA -0.103 4.447 4.550 0.000 0.000 0.330 72 Y C 0.402 176.468 175.900 0.277 0.000 1.156 72 Y CA -0.170 57.981 58.100 0.085 0.000 1.419 72 Y CB 0.191 38.687 38.460 0.058 0.000 1.250 72 Y HN 0.020 nan 8.280 nan 0.000 0.540 73 W N 0.365 121.719 121.300 0.091 0.000 2.941 73 W HA 0.467 5.127 4.660 0.000 0.000 0.352 73 W C -0.365 176.063 176.519 -0.152 0.000 1.368 73 W CA -1.377 55.931 57.345 -0.062 0.000 1.232 73 W CB 0.276 29.689 29.460 -0.079 0.000 1.586 73 W HN 0.132 nan 8.180 nan 0.000 0.649 74 T N 2.390 116.825 114.554 -0.198 0.000 2.806 74 T HA 0.297 4.647 4.350 0.000 0.000 0.290 74 T C 0.092 174.610 174.700 -0.304 0.000 0.966 74 T CA -0.533 61.301 62.100 -0.443 0.000 1.060 74 T CB 0.469 68.736 68.868 -1.002 0.000 0.927 74 T HN 0.196 nan 8.240 nan 0.000 0.485 75 M N 4.313 123.888 119.600 -0.041 0.000 2.219 75 M HA 0.153 4.633 4.480 0.000 0.000 0.353 75 M C -0.344 176.172 176.300 0.361 0.000 1.304 75 M CA -0.355 55.038 55.300 0.155 0.000 1.115 75 M CB 0.457 33.123 32.600 0.110 0.000 1.664 75 M HN 0.690 nan 8.290 nan 0.000 0.459 76 W N 8.622 130.119 121.300 0.328 0.000 2.358 76 W HA 0.180 4.840 4.660 0.000 0.000 0.307 76 W C -0.037 176.593 176.519 0.184 0.000 1.203 76 W CA -0.248 57.303 57.345 0.343 0.000 1.279 76 W CB 0.490 30.106 29.460 0.261 0.000 1.264 76 W HN 0.893 nan 8.180 nan 0.000 0.474 77 K N 1.906 122.087 120.400 -0.365 0.000 1.699 77 K HA -0.306 4.014 4.320 0.000 0.000 0.127 77 K C -0.299 176.256 176.600 -0.074 0.000 1.157 77 K CA 1.599 57.695 56.287 -0.318 0.000 0.341 77 K CB -1.333 30.895 32.500 -0.454 0.000 0.645 77 K HN 0.544 nan 8.250 nan 0.000 0.848 78 L N 0.975 122.174 121.223 -0.039 0.000 2.350 78 L HA 0.474 4.815 4.340 0.000 0.000 0.260 78 L C -2.440 174.391 176.870 -0.064 0.000 1.015 78 L CA -2.322 52.517 54.840 -0.001 0.000 0.821 78 L CB 1.897 43.986 42.059 0.050 0.000 1.370 78 L HN 0.317 nan 8.230 nan 0.000 0.416 79 P HA 0.084 nan 4.420 nan 0.000 0.266 79 P C -0.596 176.336 177.300 -0.614 0.000 1.195 79 P CA 0.258 63.117 63.100 -0.403 0.000 0.768 79 P CB 0.321 31.596 31.700 -0.709 0.000 0.838 80 M N 2.903 122.315 119.600 -0.314 0.000 3.586 80 M HA 0.192 4.672 4.480 0.000 0.000 0.225 80 M C -0.441 175.797 176.300 -0.103 0.000 1.428 80 M CA -0.187 55.026 55.300 -0.144 0.000 1.613 80 M CB -0.892 31.699 32.600 -0.015 0.000 1.063 80 M HN 0.179 nan 8.290 nan 0.000 0.593 81 F N 0.962 120.968 119.950 0.094 0.000 2.608 81 F HA 0.244 4.771 4.527 0.000 0.000 0.380 81 F C 1.619 177.457 175.800 0.063 0.000 1.083 81 F CA 1.073 59.121 58.000 0.080 0.000 1.266 81 F CB -0.156 38.879 39.000 0.059 0.000 1.076 81 F HN 0.772 nan 8.300 nan 0.000 0.574 82 G N 1.013 109.957 108.800 0.239 0.000 2.184 82 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 82 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 82 G C 0.350 175.309 174.900 0.099 0.000 0.975 82 G CA -0.192 44.994 45.100 0.144 0.000 0.642 82 G HN 0.941 nan 8.290 nan 0.000 0.536 83 C N 1.252 120.608 119.300 0.093 0.000 2.638 83 C HA 0.612 5.072 4.460 0.000 0.000 0.410 83 C C 1.651 176.672 174.990 0.052 0.000 1.404 83 C CA 0.452 59.510 59.018 0.066 0.000 1.651 83 C CB -0.465 27.309 27.740 0.058 0.000 2.495 83 C HN 0.507 nan 8.230 nan 0.000 0.606 84 R N 2.150 122.673 120.500 0.040 0.000 2.600 84 R HA 0.217 4.557 4.340 0.000 0.000 0.392 84 R C -0.845 175.469 176.300 0.023 0.000 1.032 84 R CA -0.168 55.946 56.100 0.024 0.000 1.139 84 R CB 0.219 30.530 30.300 0.018 0.000 1.400 84 R HN 0.692 nan 8.270 nan 0.000 0.566 85 D N 0.452 120.871 120.400 0.031 0.000 2.462 85 D HA 0.217 4.857 4.640 0.000 0.000 0.245 85 D C -1.953 174.369 176.300 0.037 0.000 1.122 85 D CA -2.474 51.544 54.000 0.031 0.000 0.864 85 D CB 2.029 42.849 40.800 0.032 0.000 1.098 85 D HN -0.205 nan 8.370 nan 0.000 0.541 86 P HA -0.124 nan 4.420 nan 0.000 0.216 86 P C 1.703 179.029 177.300 0.043 0.000 1.150 86 P CA 0.925 64.052 63.100 0.045 0.000 0.837 86 P CB 0.164 31.891 31.700 0.045 0.000 0.786 87 M N -0.875 118.746 119.600 0.036 0.000 2.213 87 M HA -0.157 4.323 4.480 0.000 0.000 0.263 87 M C 2.201 178.523 176.300 0.036 0.000 1.062 87 M CA 1.573 56.893 55.300 0.032 0.000 1.105 87 M CB -1.707 30.909 32.600 0.027 0.000 1.385 87 M HN 0.101 nan 8.290 nan 0.000 0.417 88 Q N -0.146 119.678 119.800 0.040 0.000 2.084 88 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 88 Q C 2.103 178.136 176.000 0.055 0.000 0.978 88 Q CA 1.601 57.433 55.803 0.049 0.000 0.844 88 Q CB 0.102 28.870 28.738 0.050 0.000 0.898 88 Q HN 0.355 nan 8.270 nan 0.000 0.426 89 V N 0.970 120.916 119.914 0.052 0.000 2.295 89 V HA -0.290 3.830 4.120 0.000 0.000 0.246 89 V C 2.260 178.377 176.094 0.037 0.000 1.049 89 V CA 1.579 63.909 62.300 0.051 0.000 1.024 89 V CB -0.590 31.264 31.823 0.052 0.000 0.648 89 V HN 0.379 nan 8.190 nan 0.000 0.447 90 L N -0.608 120.636 121.223 0.035 0.000 2.083 90 L HA -0.170 4.170 4.340 0.000 0.000 0.209 90 L C 2.811 179.686 176.870 0.009 0.000 1.083 90 L CA 1.606 56.460 54.840 0.022 0.000 0.752 90 L CB -0.606 41.469 42.059 0.027 0.000 0.899 90 L HN 0.237 nan 8.230 nan 0.000 0.433 91 R N -0.381 120.133 120.500 0.023 0.000 2.092 91 R HA -0.130 4.210 4.340 0.000 0.000 0.231 91 R C 2.207 178.525 176.300 0.030 0.000 1.119 91 R CA 0.901 57.016 56.100 0.025 0.000 0.970 91 R CB -0.140 30.183 30.300 0.039 0.000 0.864 91 R HN 0.306 nan 8.270 nan 0.000 0.440 92 E N 0.787 121.020 120.200 0.055 0.000 2.106 92 E HA -0.115 4.235 4.350 0.000 0.000 0.192 92 E C 2.014 178.555 176.600 -0.098 0.000 0.984 92 E CA 0.863 57.315 56.400 0.087 0.000 0.806 92 E CB -0.113 29.700 29.700 0.188 0.000 0.750 92 E HN 0.359 nan 8.360 nan 0.000 0.458 93 I N 0.415 120.929 120.570 -0.095 0.000 2.208 93 I HA -0.269 3.901 4.170 0.000 0.000 0.245 93 I C 2.352 178.351 176.117 -0.197 0.000 1.097 93 I CA 0.803 62.006 61.300 -0.162 0.000 1.363 93 I CB -0.297 37.650 38.000 -0.089 0.000 1.051 93 I HN -0.056 nan 8.210 nan 0.000 0.413 94 V N 0.963 120.803 119.914 -0.124 0.000 2.295 94 V HA -0.311 3.809 4.120 0.000 0.000 0.246 94 V C 2.711 178.708 176.094 -0.162 0.000 1.049 94 V CA 2.082 64.313 62.300 -0.115 0.000 1.024 94 V CB -1.062 30.726 31.823 -0.058 0.000 0.648 94 V HN 0.510 nan 8.190 nan 0.000 0.447 95 A N -1.076 121.662 122.820 -0.137 0.000 1.902 95 A HA -0.291 4.029 4.320 0.000 0.000 0.217 95 A C 2.431 179.736 177.584 -0.465 0.000 1.181 95 A CA 2.133 54.105 52.037 -0.109 0.000 0.623 95 A CB -1.188 17.902 19.000 0.151 0.000 0.818 95 A HN 0.622 nan 8.150 nan 0.000 0.443 96 C N -0.081 118.637 119.300 -0.971 0.000 2.436 96 C HA -0.116 4.344 4.460 0.000 0.000 0.277 96 C C 3.238 177.767 174.990 -0.768 0.000 1.241 96 C CA 2.382 60.399 59.018 -1.669 0.000 1.721 96 C CB -1.446 25.325 27.740 -1.615 0.000 2.043 96 C HN 0.747 nan 8.230 nan 0.000 0.472 97 T N -1.088 113.184 114.554 -0.470 0.000 2.833 97 T HA -0.220 4.130 4.350 0.000 0.000 0.269 97 T C 1.914 176.479 174.700 -0.224 0.000 1.054 97 T CA 1.856 63.791 62.100 -0.275 0.000 1.135 97 T CB -0.550 68.196 68.868 -0.202 0.000 0.869 97 T HN 0.725 nan 8.240 nan 0.000 0.466 98 K N 1.308 121.569 120.400 -0.232 0.000 2.057 98 K HA 0.098 4.418 4.320 0.000 0.000 0.206 98 K C 2.613 179.086 176.600 -0.213 0.000 1.050 98 K CA 1.108 57.289 56.287 -0.176 0.000 0.935 98 K CB -0.512 31.911 32.500 -0.129 0.000 0.715 98 K HN 0.426 nan 8.250 nan 0.000 0.439 99 A N 0.093 122.744 122.820 -0.283 0.000 1.968 99 A HA -0.007 4.313 4.320 0.000 0.000 0.217 99 A C 0.548 177.680 177.584 -0.753 0.000 1.169 99 A CA 0.829 52.614 52.037 -0.420 0.000 0.638 99 A CB -0.035 18.814 19.000 -0.250 0.000 0.812 99 A HN 0.275 nan 8.150 nan 0.000 0.446 100 F N -0.427 119.363 119.950 -0.267 0.000 2.531 100 F HA 0.305 4.832 4.527 0.000 0.000 0.333 100 F C -1.738 173.941 175.800 -0.202 0.000 1.292 100 F CA -1.719 56.140 58.000 -0.234 0.000 1.184 100 F CB 1.589 40.369 39.000 -0.366 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.091 nan 4.420 nan 0.000 0.226 101 P C 0.315 177.574 177.300 -0.070 0.000 1.153 101 P CA 1.274 64.326 63.100 -0.080 0.000 0.777 101 P CB 0.451 32.100 31.700 -0.085 0.000 0.794 102 D N -0.699 119.683 120.400 -0.030 0.000 2.395 102 D HA 0.230 4.870 4.640 0.000 0.000 0.213 102 D C 0.799 177.054 176.300 -0.075 0.000 1.110 102 D CA -0.010 53.959 54.000 -0.051 0.000 0.835 102 D CB 0.610 41.403 40.800 -0.011 0.000 0.965 102 D HN 0.122 nan 8.370 nan 0.000 0.505 103 A N 0.155 122.946 122.820 -0.047 0.000 2.282 103 A HA 0.473 4.793 4.320 0.000 0.000 0.319 103 A C -0.681 176.784 177.584 -0.198 0.000 1.121 103 A CA -0.462 51.538 52.037 -0.062 0.000 0.836 103 A CB 0.564 19.595 19.000 0.051 0.000 1.146 103 A HN -0.012 nan 8.150 nan 0.000 0.494 104 Y N 0.140 120.301 120.300 -0.232 0.000 2.359 104 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 104 Y C 0.283 176.096 175.900 -0.146 0.000 1.143 104 Y CA 0.571 58.507 58.100 -0.273 0.000 1.318 104 Y CB 1.065 39.269 38.460 -0.427 0.000 1.234 104 Y HN 0.315 nan 8.280 nan 0.000 0.522 105 V N 4.701 124.690 119.914 0.125 0.000 2.638 105 V HA 0.554 4.674 4.120 0.000 0.000 0.306 105 V C -0.730 175.474 176.094 0.184 0.000 1.052 105 V CA -1.180 61.231 62.300 0.184 0.000 0.885 105 V CB 1.928 33.750 31.823 -0.002 0.000 0.999 105 V HN 0.772 nan 8.190 nan 0.000 0.424 106 R N 3.766 124.404 120.500 0.230 0.000 2.670 106 R HA 0.837 5.177 4.340 0.000 0.000 0.289 106 R C -1.496 174.719 176.300 -0.141 0.000 0.965 106 R CA -0.868 55.216 56.100 -0.026 0.000 0.899 106 R CB 2.210 32.438 30.300 -0.120 0.000 1.173 106 R HN 0.539 nan 8.270 nan 0.000 0.456 107 L N 3.754 124.758 121.223 -0.365 0.000 2.276 107 L HA 0.478 4.818 4.340 0.000 0.000 0.286 107 L C -0.499 176.116 176.870 -0.425 0.000 1.061 107 L CA -0.317 54.285 54.840 -0.397 0.000 0.807 107 L CB 1.617 43.347 42.059 -0.548 0.000 1.177 107 L HN 0.670 nan 8.230 nan 0.000 0.429 108 V N 2.362 122.086 119.914 -0.318 0.000 3.126 108 V HA 1.069 5.189 4.120 0.000 0.000 0.314 108 V C -0.626 175.220 176.094 -0.414 0.000 1.138 108 V CA -0.196 61.871 62.300 -0.388 0.000 1.034 108 V CB 1.463 32.999 31.823 -0.478 0.000 1.075 108 V HN 1.167 nan 8.190 nan 0.000 0.442 109 A N 1.302 123.821 122.820 -0.501 0.000 2.486 109 A HA 0.917 5.237 4.320 0.000 0.000 0.300 109 A C -1.471 175.754 177.584 -0.599 0.000 1.048 109 A CA -0.459 51.326 52.037 -0.421 0.000 0.696 109 A CB 1.469 20.431 19.000 -0.063 0.000 1.278 109 A HN 0.857 nan 8.150 nan 0.000 0.405 110 F N 1.034 120.957 119.950 -0.046 0.000 2.450 110 F HA 0.467 4.994 4.527 0.000 0.000 0.332 110 F C 0.342 176.111 175.800 -0.052 0.000 1.093 110 F CA -0.561 57.398 58.000 -0.069 0.000 1.003 110 F CB 1.777 40.782 39.000 0.008 0.000 1.151 110 F HN 0.553 nan 8.300 nan 0.000 0.474 111 D N 2.207 122.644 120.400 0.063 0.000 2.303 111 D HA 0.070 4.710 4.640 0.000 0.000 0.236 111 D C 0.389 176.781 176.300 0.154 0.000 1.068 111 D CA -0.222 53.839 54.000 0.100 0.000 0.830 111 D CB 0.977 41.734 40.800 -0.072 0.000 1.109 111 D HN 0.672 nan 8.370 nan 0.000 0.496 112 N N 3.329 122.142 118.700 0.187 0.000 2.463 112 N HA -0.124 4.616 4.740 0.000 0.000 0.181 112 N C 0.815 176.379 175.510 0.090 0.000 1.078 112 N CA 0.504 53.632 53.050 0.131 0.000 0.902 112 N CB 0.264 38.834 38.487 0.138 0.000 0.970 112 N HN 0.389 nan 8.380 nan 0.000 0.451 113 Q N 1.147 121.009 119.800 0.102 0.000 2.089 113 Q HA 0.101 4.442 4.340 0.000 0.000 0.195 113 Q C 1.426 177.460 176.000 0.058 0.000 0.963 113 Q CA 1.081 56.931 55.803 0.077 0.000 0.834 113 Q CB -0.089 28.704 28.738 0.091 0.000 0.906 113 Q HN 0.465 nan 8.270 nan 0.000 0.452 114 K N 0.841 121.277 120.400 0.060 0.000 2.366 114 K HA -0.030 4.290 4.320 0.000 0.000 0.198 114 K C 0.233 176.850 176.600 0.029 0.000 1.044 114 K CA -0.023 56.286 56.287 0.036 0.000 0.973 114 K CB 0.131 32.644 32.500 0.022 0.000 0.767 114 K HN 0.176 nan 8.250 nan 0.000 0.475 115 Q N 0.923 120.748 119.800 0.042 0.000 2.448 115 Q HA -0.202 4.139 4.340 0.000 0.000 0.356 115 Q C -1.649 174.374 176.000 0.038 0.000 1.430 115 Q CA 0.132 55.957 55.803 0.036 0.000 1.011 115 Q CB -0.914 27.834 28.738 0.016 0.000 1.203 115 Q HN 0.113 nan 8.270 nan 0.000 0.351 116 V N 1.513 121.466 119.914 0.065 0.000 3.098 116 V HA 0.269 4.389 4.120 0.000 0.000 0.294 116 V C -0.944 175.224 176.094 0.123 0.000 1.351 116 V CA -0.541 61.801 62.300 0.070 0.000 0.999 116 V CB 2.160 33.983 31.823 0.001 0.000 1.104 116 V HN 0.531 nan 8.190 nan 0.000 0.438 117 Q N 2.718 122.617 119.800 0.166 0.000 2.300 117 Q HA 0.214 4.554 4.340 0.000 0.000 0.280 117 Q C 0.174 176.052 176.000 -0.204 0.000 1.033 117 Q CA 0.670 56.452 55.803 -0.035 0.000 0.903 117 Q CB 0.936 29.619 28.738 -0.091 0.000 1.195 117 Q HN 0.753 nan 8.270 nan 0.000 0.386 118 I N 3.709 124.052 120.570 -0.379 0.000 4.288 118 I HA 0.135 4.305 4.170 0.000 0.000 0.331 118 I C -0.710 175.148 176.117 -0.431 0.000 1.322 118 I CA 0.014 61.002 61.300 -0.519 0.000 1.149 118 I CB 0.687 38.070 38.000 -1.028 0.000 1.112 118 I HN 0.787 nan 8.210 nan 0.000 0.403 119 M N -1.177 118.228 119.600 -0.326 0.000 2.833 119 M HA 0.825 5.305 4.480 0.000 0.000 0.270 119 M C -0.721 175.486 176.300 -0.155 0.000 1.209 119 M CA -0.448 54.764 55.300 -0.148 0.000 0.826 119 M CB 1.360 33.991 32.600 0.052 0.000 1.657 119 M HN -0.191 nan 8.290 nan 0.000 0.492 120 G N 0.858 109.626 108.800 -0.054 0.000 2.443 120 G HA2 0.612 4.572 3.960 0.000 0.000 0.303 120 G HA3 0.612 4.572 3.960 0.000 0.000 0.303 120 G C -2.009 172.920 174.900 0.049 0.000 1.613 120 G CA -0.481 44.544 45.100 -0.125 0.000 0.879 120 G HN 1.878 nan 8.290 nan 0.000 0.632 121 F N -0.216 119.707 119.950 -0.045 0.000 2.719 121 F HA 0.756 5.284 4.527 0.000 0.000 0.309 121 F C -1.336 174.476 175.800 0.019 0.000 1.138 121 F CA -1.612 56.401 58.000 0.022 0.000 0.943 121 F CB 1.186 40.302 39.000 0.195 0.000 1.304 121 F HN 0.577 nan 8.300 nan 0.000 0.445 122 L N 2.672 124.004 121.223 0.181 0.000 2.410 122 L HA 0.476 4.816 4.340 0.000 0.000 0.273 122 L C 0.682 177.601 176.870 0.082 0.000 1.152 122 L CA 0.221 55.063 54.840 0.003 0.000 0.855 122 L CB 1.522 43.474 42.059 -0.178 0.000 1.129 122 L HN 0.811 nan 8.230 nan 0.000 0.463 123 V N 1.032 120.930 119.914 -0.027 0.000 3.635 123 V HA 0.342 4.462 4.120 0.000 0.000 0.266 123 V C 0.230 176.286 176.094 -0.064 0.000 1.316 123 V CA 0.126 62.424 62.300 -0.002 0.000 1.060 123 V CB -0.291 31.507 31.823 -0.043 0.000 0.820 123 V HN 0.845 nan 8.190 nan 0.000 0.447 124 Q N 1.655 121.388 119.800 -0.110 0.000 2.309 124 Q HA 0.571 4.911 4.340 0.000 0.000 0.273 124 Q C -1.092 174.742 176.000 -0.278 0.000 1.040 124 Q CA -0.776 54.923 55.803 -0.173 0.000 0.834 124 Q CB 2.615 31.259 28.738 -0.157 0.000 1.345 124 Q HN 0.706 nan 8.270 nan 0.000 0.414 125 R N 2.385 122.653 120.500 -0.388 0.000 2.740 125 R HA 0.700 5.040 4.340 0.000 0.000 0.282 125 R C -2.664 173.311 176.300 -0.541 0.000 0.969 125 R CA -1.862 53.831 56.100 -0.678 0.000 0.918 125 R CB 1.451 31.368 30.300 -0.639 0.000 1.175 125 R HN 0.333 nan 8.270 nan 0.000 0.464 126 P HA -0.036 nan 4.420 nan 0.000 0.266 126 P C -0.275 176.923 177.300 -0.170 0.000 1.195 126 P CA -0.115 62.788 63.100 -0.328 0.000 0.768 126 P CB 0.651 32.170 31.700 -0.302 0.000 0.838 127 K N 0.838 121.188 120.400 -0.083 0.000 2.442 127 K HA -0.059 4.261 4.320 0.000 0.000 0.198 127 K C 1.337 177.967 176.600 0.051 0.000 1.042 127 K CA 1.290 57.578 56.287 0.002 0.000 0.958 127 K CB -0.607 31.894 32.500 0.002 0.000 0.766 127 K HN 0.453 nan 8.250 nan 0.000 0.474 128 S N 0.754 116.470 115.700 0.026 0.000 2.561 128 S HA 0.152 4.622 4.470 0.000 0.000 0.225 128 S C 1.062 175.730 174.600 0.113 0.000 0.977 128 S CA -0.129 58.105 58.200 0.057 0.000 0.926 128 S CB -0.173 63.049 63.200 0.036 0.000 0.769 128 S HN 0.356 nan 8.310 nan 0.000 0.533 129 A N 2.846 125.755 122.820 0.148 0.000 2.520 129 A HA 0.431 4.751 4.320 0.000 0.000 0.245 129 A C 1.122 178.944 177.584 0.397 0.000 1.072 129 A CA -0.540 51.671 52.037 0.290 0.000 0.761 129 A CB 0.072 19.244 19.000 0.286 0.000 1.004 129 A HN 0.651 nan 8.150 nan 0.000 0.499 130 R N 1.947 122.627 120.500 0.301 0.000 2.616 130 R HA 0.120 4.460 4.340 0.000 0.000 0.427 130 R C -1.067 175.301 176.300 0.112 0.000 1.030 130 R CA 0.162 56.342 56.100 0.134 0.000 1.133 130 R CB 0.145 30.472 30.300 0.045 0.000 1.444 130 R HN 0.639 nan 8.270 nan 0.000 0.578 131 D N 0.808 121.392 120.400 0.306 0.000 2.388 131 D HA 0.019 4.659 4.640 0.000 0.000 0.221 131 D C 0.152 176.632 176.300 0.301 0.000 1.133 131 D CA -0.385 53.756 54.000 0.236 0.000 0.831 131 D CB 0.020 40.970 40.800 0.250 0.000 0.962 131 D HN 0.404 nan 8.370 nan 0.000 0.502 132 W N -0.375 120.972 121.300 0.078 0.000 3.029 132 W HA 0.634 5.294 4.660 0.000 0.000 0.339 132 W C -1.083 175.438 176.519 0.003 0.000 1.198 132 W CA -0.933 56.450 57.345 0.063 0.000 1.148 132 W CB 0.491 30.038 29.460 0.145 0.000 1.451 132 W HN -0.362 nan 8.180 nan 0.000 0.564 133 Q N 2.115 121.885 119.800 -0.050 0.000 2.345 133 Q HA 0.447 4.787 4.340 0.000 0.000 0.268 133 Q C -2.161 173.742 176.000 -0.162 0.000 1.054 133 Q CA -2.021 53.605 55.803 -0.293 0.000 0.835 133 Q CB 2.299 30.896 28.738 -0.235 0.000 1.339 133 Q HN 0.170 nan 8.270 nan 0.000 0.447 134 P HA 0.036 nan 4.420 nan 0.000 0.270 134 P C 0.071 177.357 177.300 -0.024 0.000 1.223 134 P CA 0.139 63.206 63.100 -0.056 0.000 0.785 134 P CB 0.647 32.276 31.700 -0.118 0.000 0.923 135 A N 3.137 125.982 122.820 0.043 0.000 1.927 135 A HA -0.252 4.068 4.320 0.000 0.000 0.220 135 A C 1.664 179.241 177.584 -0.012 0.000 1.185 135 A CA 2.264 54.322 52.037 0.034 0.000 0.639 135 A CB -1.411 17.631 19.000 0.070 0.000 0.820 135 A HN 0.751 nan 8.150 nan 0.000 0.451 136 N N -1.206 117.480 118.700 -0.022 0.000 2.461 136 N HA -0.023 4.717 4.740 0.000 0.000 0.188 136 N C 0.697 176.162 175.510 -0.076 0.000 1.134 136 N CA 0.676 53.706 53.050 -0.033 0.000 0.878 136 N CB -0.011 38.465 38.487 -0.018 0.000 0.972 136 N HN 0.431 nan 8.380 nan 0.000 0.456 137 K N 0.152 120.478 120.400 -0.123 0.000 2.413 137 K HA 0.253 4.573 4.320 0.000 0.000 0.204 137 K C 1.066 177.510 176.600 -0.260 0.000 1.041 137 K CA -0.229 55.958 56.287 -0.168 0.000 1.082 137 K CB 0.754 33.150 32.500 -0.174 0.000 0.871 137 K HN 0.177 nan 8.250 nan 0.000 0.535 138 R N 1.085 121.384 120.500 -0.336 0.000 2.148 138 R HA -0.026 4.314 4.340 0.000 0.000 0.227 138 R C 0.867 176.672 176.300 -0.825 0.000 1.103 138 R CA 0.838 56.529 56.100 -0.681 0.000 0.983 138 R CB 0.136 29.933 30.300 -0.838 0.000 0.874 138 R HN 0.063 nan 8.270 nan 0.000 0.451 139 S N -0.618 114.844 115.700 -0.397 0.000 2.570 139 S HA 0.606 5.076 4.470 0.000 0.000 0.286 139 S C -0.246 174.299 174.600 -0.091 0.000 1.099 139 S CA -0.959 57.137 58.200 -0.173 0.000 0.913 139 S CB 2.288 65.532 63.200 0.074 0.000 1.085 139 S HN -0.002 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.886 119.914 -0.046 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 140 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556