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 1i6v_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKAPVFTATT QGDHYGEFVL EPLERGFGVT LGNPLRRILL SSIPGTAVTS DATA SEQUENCE VYIEDVLHEF STIPGVKEDV VEIILNLKEL VVRFLDPKMA STTLILRAEG DATA SEQUENCE PKEVRAVDFT PSADVEIMNP DLHIATLEEG GKLYMEVRVD RGVGYVPAER DATA SEQUENCE HGIKDRINAI PVDAIFSPVR RVAFQVEDTR LGQRTDLDKL TLRIWTDGSV DATA SEQUENCE TPLEALNQAV AILKEHLNYF ANPE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.858 176.870 -0.019 0.000 1.165 6 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 6 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 7 K N -1.823 118.560 120.400 -0.029 0.000 3.580 7 K HA -0.114 4.206 4.320 -0.000 0.000 0.288 7 K C 0.427 177.015 176.600 -0.020 0.000 1.160 7 K CA 1.895 58.166 56.287 -0.027 0.000 1.053 7 K CB -1.360 31.128 32.500 -0.020 0.000 1.362 7 K HN 2.665 nan 8.250 nan 0.000 0.436 8 A N 0.900 123.712 122.820 -0.014 0.000 2.449 8 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 8 A C -2.559 175.029 177.584 0.005 0.000 1.048 8 A CA -1.077 50.958 52.037 -0.004 0.000 0.708 8 A CB 1.634 20.636 19.000 0.003 0.000 1.274 8 A HN -0.000 nan 8.150 nan 0.000 0.410 9 P HA 0.653 nan 4.420 nan 0.000 0.292 9 P C -1.071 176.269 177.300 0.066 0.000 1.304 9 P CA -0.600 62.523 63.100 0.037 0.000 0.848 9 P CB 1.677 33.400 31.700 0.037 0.000 1.260 10 V N 1.261 121.229 119.914 0.091 0.000 2.266 10 V HA 0.109 4.229 4.120 -0.000 0.000 0.266 10 V C 0.151 176.350 176.094 0.175 0.000 1.036 10 V CA -0.433 61.930 62.300 0.105 0.000 0.828 10 V CB -0.278 31.583 31.823 0.064 0.000 1.081 10 V HN 0.419 nan 8.190 nan 0.000 0.449 11 F N 4.009 123.967 119.950 0.012 0.000 2.494 11 F HA 0.110 4.637 4.527 -0.000 0.000 0.378 11 F C 1.274 177.089 175.800 0.025 0.000 1.176 11 F CA 0.106 58.116 58.000 0.016 0.000 1.329 11 F CB -1.059 37.939 39.000 -0.003 0.000 1.774 11 F HN 0.435 nan 8.300 nan 0.000 0.681 12 T N 2.403 116.949 114.554 -0.014 0.000 2.791 12 T HA 0.365 4.715 4.350 -0.000 0.000 0.323 12 T C 0.720 175.253 174.700 -0.278 0.000 1.082 12 T CA 0.516 62.550 62.100 -0.109 0.000 1.084 12 T CB 0.831 69.691 68.868 -0.013 0.000 0.992 12 T HN 0.559 nan 8.240 nan 0.000 0.547 13 A N 1.167 123.873 122.820 -0.191 0.000 3.019 13 A HA 0.402 4.722 4.320 -0.000 0.000 0.202 13 A C 0.520 178.142 177.584 0.064 0.000 0.924 13 A CA -0.620 51.344 52.037 -0.121 0.000 1.156 13 A CB -0.163 18.576 19.000 -0.437 0.000 1.265 13 A HN 0.687 nan 8.150 nan 0.000 0.526 14 T N 2.380 116.956 114.554 0.037 0.000 2.571 14 T HA 0.049 4.399 4.350 -0.000 0.000 0.239 14 T C 0.992 175.727 174.700 0.059 0.000 1.092 14 T CA 1.838 63.946 62.100 0.014 0.000 1.546 14 T CB -0.633 68.215 68.868 -0.032 0.000 1.090 14 T HN 0.697 nan 8.240 nan 0.000 0.510 15 T N 2.916 117.523 114.554 0.087 0.000 2.889 15 T HA 0.341 4.691 4.350 -0.000 0.000 0.340 15 T C 0.143 174.866 174.700 0.037 0.000 1.145 15 T CA -0.233 61.950 62.100 0.138 0.000 0.986 15 T CB 0.656 69.586 68.868 0.103 0.000 1.461 15 T HN 0.508 nan 8.240 nan 0.000 0.541 16 Q N -1.970 117.840 119.800 0.016 0.000 2.776 16 Q HA 0.397 4.737 4.340 -0.000 0.000 0.347 16 Q C -0.628 175.286 176.000 -0.144 0.000 0.749 16 Q CA -0.431 55.327 55.803 -0.075 0.000 0.866 16 Q CB 0.904 29.604 28.738 -0.064 0.000 1.270 16 Q HN 0.838 nan 8.270 nan 0.000 0.512 17 G N 1.530 110.137 108.800 -0.320 0.000 3.963 17 G HA2 0.421 4.381 3.960 -0.000 0.000 0.315 17 G HA3 0.421 4.381 3.960 -0.000 0.000 0.315 17 G C -0.714 173.979 174.900 -0.345 0.000 1.254 17 G CA 0.013 44.959 45.100 -0.257 0.000 1.395 17 G HN 0.475 nan 8.290 nan 0.000 0.538 18 D N 0.982 121.262 120.400 -0.199 0.000 3.241 18 D HA -0.137 4.503 4.640 -0.000 0.000 0.248 18 D C 0.195 176.482 176.300 -0.022 0.000 1.093 18 D CA 2.035 55.999 54.000 -0.061 0.000 0.940 18 D CB -1.095 39.714 40.800 0.014 0.000 0.980 18 D HN 1.150 nan 8.370 nan 0.000 0.421 19 H N -2.615 116.550 119.070 0.159 0.000 2.942 19 H HA 0.173 4.729 4.556 -0.000 0.000 0.219 19 H C 0.020 175.488 175.328 0.232 0.000 1.293 19 H CA -0.219 55.945 56.048 0.193 0.000 1.176 19 H CB -0.547 29.349 29.762 0.223 0.000 1.785 19 H HN -0.022 nan 8.280 nan 0.000 0.370 20 Y N -0.221 120.294 120.300 0.358 0.000 3.188 20 Y HA 0.043 4.593 4.550 -0.000 0.000 0.372 20 Y C 1.775 177.587 175.900 -0.147 0.000 1.057 20 Y CA 3.327 61.430 58.100 0.004 0.000 1.371 20 Y CB -1.156 37.335 38.460 0.051 0.000 0.965 20 Y HN 1.890 nan 8.280 nan 0.000 0.588 21 G N 0.724 109.453 108.800 -0.118 0.000 2.678 21 G HA2 0.013 3.972 3.960 -0.000 0.000 0.175 21 G HA3 0.013 3.972 3.960 -0.000 0.000 0.175 21 G C -0.932 173.114 174.900 -1.424 0.000 1.078 21 G CA -0.264 44.487 45.100 -0.582 0.000 0.864 21 G HN 0.545 nan 8.290 nan 0.000 0.521 22 E N 0.024 119.826 120.200 -0.663 0.000 2.414 22 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 22 E C -0.586 175.732 176.600 -0.470 0.000 1.000 22 E CA 0.247 56.347 56.400 -0.501 0.000 0.914 22 E CB 0.547 30.116 29.700 -0.217 0.000 0.948 22 E HN 0.215 nan 8.360 nan 0.000 0.444 23 F N 1.591 121.555 119.950 0.022 0.000 2.610 23 F HA 0.221 4.748 4.527 -0.000 0.000 0.355 23 F C -0.351 175.500 175.800 0.086 0.000 1.140 23 F CA -1.067 56.943 58.000 0.017 0.000 1.037 23 F CB 0.812 39.869 39.000 0.094 0.000 1.287 23 F HN 0.115 nan 8.300 nan 0.000 0.457 24 V N 4.592 124.626 119.914 0.199 0.000 2.546 24 V HA 0.255 4.375 4.120 -0.000 0.000 0.284 24 V C 0.766 177.019 176.094 0.264 0.000 1.050 24 V CA -0.349 62.060 62.300 0.181 0.000 0.981 24 V CB 1.675 33.557 31.823 0.098 0.000 0.990 24 V HN 0.725 nan 8.190 nan 0.000 0.474 25 L N 2.005 123.383 121.223 0.260 0.000 2.583 25 L HA 0.494 4.834 4.340 -0.000 0.000 0.165 25 L C 0.983 177.953 176.870 0.166 0.000 1.560 25 L CA 0.490 55.490 54.840 0.267 0.000 3.120 25 L CB 0.906 43.061 42.059 0.161 0.000 2.974 25 L HN 0.763 nan 8.230 nan 0.000 0.955 26 E N -1.333 118.934 120.200 0.112 0.000 4.083 26 E HA 0.170 4.520 4.350 -0.000 0.000 0.137 26 E C -2.472 174.160 176.600 0.053 0.000 1.509 26 E CA 0.004 56.450 56.400 0.077 0.000 0.878 26 E CB -0.370 29.372 29.700 0.070 0.000 2.223 26 E HN 0.220 nan 8.360 nan 0.000 0.762 27 P HA 0.299 nan 4.420 nan 0.000 0.256 27 P C -0.386 176.914 177.300 0.000 0.000 1.689 27 P CA 0.230 63.339 63.100 0.015 0.000 1.124 27 P CB -0.266 31.437 31.700 0.004 0.000 1.766 28 L N 2.866 124.096 121.223 0.011 0.000 2.312 28 L HA 0.242 4.582 4.340 -0.000 0.000 0.281 28 L C 1.163 178.001 176.870 -0.054 0.000 1.070 28 L CA -0.738 54.097 54.840 -0.008 0.000 0.805 28 L CB 0.829 42.922 42.059 0.058 0.000 1.174 28 L HN 0.246 nan 8.230 nan 0.000 0.434 29 E N 3.991 124.090 120.200 -0.169 0.000 2.568 29 E HA -0.068 4.282 4.350 -0.000 0.000 0.262 29 E C -0.231 176.301 176.600 -0.114 0.000 0.961 29 E CA -0.295 55.978 56.400 -0.212 0.000 0.945 29 E CB 0.283 29.717 29.700 -0.444 0.000 0.924 29 E HN 0.316 nan 8.360 nan 0.000 0.467 30 R N 2.830 123.295 120.500 -0.058 0.000 2.936 30 R HA -0.065 4.275 4.340 -0.000 0.000 0.361 30 R C 0.715 177.041 176.300 0.044 0.000 0.873 30 R CA 0.828 56.929 56.100 0.002 0.000 1.041 30 R CB -0.909 29.391 30.300 0.000 0.000 0.924 30 R HN 0.907 nan 8.270 nan 0.000 0.401 31 G N 1.859 110.725 108.800 0.110 0.000 3.709 31 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.196 31 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.196 31 G C 0.352 175.453 174.900 0.334 0.000 1.177 31 G CA -0.370 44.851 45.100 0.202 0.000 0.906 31 G HN 0.345 nan 8.290 nan 0.000 0.416 32 F N 3.347 123.307 119.950 0.016 0.000 2.583 32 F HA 0.163 4.690 4.527 -0.000 0.000 0.297 32 F C 2.624 178.434 175.800 0.016 0.000 1.131 32 F CA 0.893 58.896 58.000 0.006 0.000 1.467 32 F CB -0.857 38.137 39.000 -0.010 0.000 1.097 32 F HN 0.301 nan 8.300 nan 0.000 0.586 33 G N 0.401 109.337 108.800 0.226 0.000 2.550 33 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.222 33 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.222 33 G C 1.652 176.651 174.900 0.166 0.000 1.113 33 G CA 1.980 47.189 45.100 0.181 0.000 0.748 33 G HN 0.403 nan 8.290 nan 0.000 0.585 34 V N -3.554 116.453 119.914 0.156 0.000 3.307 34 V HA 0.143 4.263 4.120 -0.000 0.000 0.244 34 V C 2.466 178.546 176.094 -0.024 0.000 1.196 34 V CA 1.505 63.880 62.300 0.126 0.000 1.132 34 V CB -0.479 31.484 31.823 0.234 0.000 0.875 34 V HN 0.151 nan 8.190 nan 0.000 0.468 35 T N 2.613 117.127 114.554 -0.067 0.000 2.751 35 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 35 T C 1.657 176.231 174.700 -0.210 0.000 1.045 35 T CA 2.728 64.694 62.100 -0.223 0.000 1.142 35 T CB -0.427 68.088 68.868 -0.588 0.000 0.851 35 T HN 0.563 nan 8.240 nan 0.000 0.474 36 L N -0.345 120.778 121.223 -0.167 0.000 2.347 36 L HA 0.356 4.696 4.340 -0.000 0.000 0.196 36 L C 3.099 179.812 176.870 -0.261 0.000 1.072 36 L CA 0.644 55.384 54.840 -0.168 0.000 0.817 36 L CB -1.329 40.668 42.059 -0.104 0.000 1.029 36 L HN 0.228 nan 8.230 nan 0.000 0.478 37 G N 0.755 109.341 108.800 -0.357 0.000 2.596 37 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.223 37 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.223 37 G C 1.404 175.483 174.900 -1.370 0.000 1.120 37 G CA 1.494 45.998 45.100 -0.993 0.000 0.752 37 G HN 0.334 nan 8.290 nan 0.000 0.596 38 N N 0.472 118.888 118.700 -0.472 0.000 2.319 38 N HA 0.011 4.751 4.740 -0.000 0.000 0.189 38 N C -0.453 175.020 175.510 -0.062 0.000 1.042 38 N CA 0.465 53.467 53.050 -0.079 0.000 0.879 38 N CB -0.400 38.191 38.487 0.173 0.000 1.052 38 N HN 0.031 nan 8.380 nan 0.000 0.446 39 P HA -0.171 nan 4.420 nan 0.000 0.219 39 P C 1.484 178.765 177.300 -0.032 0.000 1.153 39 P CA 1.203 64.281 63.100 -0.037 0.000 0.865 39 P CB -0.063 31.605 31.700 -0.054 0.000 0.788 40 L N -1.658 119.520 121.223 -0.074 0.000 1.988 40 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 40 L C 2.754 179.624 176.870 0.000 0.000 1.071 40 L CA 1.336 56.150 54.840 -0.043 0.000 0.744 40 L CB -0.919 41.093 42.059 -0.078 0.000 0.893 40 L HN -0.132 nan 8.230 nan 0.000 0.433 41 R N 0.529 121.022 120.500 -0.011 0.000 2.117 41 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 41 R C 2.415 178.765 176.300 0.084 0.000 1.143 41 R CA 1.421 57.571 56.100 0.084 0.000 0.968 41 R CB -0.231 30.193 30.300 0.206 0.000 0.863 41 R HN 0.311 nan 8.270 nan 0.000 0.444 42 R N 0.483 121.021 120.500 0.063 0.000 2.109 42 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 42 R C 2.375 178.703 176.300 0.046 0.000 1.132 42 R CA 1.339 57.471 56.100 0.054 0.000 0.907 42 R CB -0.963 29.359 30.300 0.036 0.000 0.825 42 R HN 0.205 nan 8.270 nan 0.000 0.432 43 I N 1.675 122.267 120.570 0.037 0.000 2.068 43 I HA -0.332 3.838 4.170 -0.000 0.000 0.238 43 I C 2.702 178.853 176.117 0.058 0.000 1.046 43 I CA 1.489 62.816 61.300 0.046 0.000 1.306 43 I CB -1.441 36.589 38.000 0.049 0.000 1.023 43 I HN 0.193 nan 8.210 nan 0.000 0.399 44 L N 0.004 121.265 121.223 0.063 0.000 2.082 44 L HA -0.302 4.038 4.340 -0.000 0.000 0.223 44 L C 2.702 179.616 176.870 0.072 0.000 1.086 44 L CA 1.641 56.527 54.840 0.077 0.000 0.793 44 L CB -0.723 41.392 42.059 0.094 0.000 0.896 44 L HN 0.269 nan 8.230 nan 0.000 0.441 45 L N -1.654 119.609 121.223 0.066 0.000 2.156 45 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 45 L C 2.229 179.129 176.870 0.051 0.000 1.095 45 L CA 0.752 55.624 54.840 0.054 0.000 0.770 45 L CB -0.211 41.876 42.059 0.048 0.000 0.914 45 L HN 0.240 nan 8.230 nan 0.000 0.439 46 S N -1.160 114.573 115.700 0.055 0.000 2.582 46 S HA 0.082 4.552 4.470 -0.000 0.000 0.159 46 S C 0.681 175.325 174.600 0.072 0.000 0.918 46 S CA -0.390 57.846 58.200 0.060 0.000 1.287 46 S CB -0.057 63.174 63.200 0.051 0.000 0.667 46 S HN 0.178 nan 8.310 nan 0.000 0.462 47 S N 1.291 117.034 115.700 0.071 0.000 2.533 47 S HA 0.521 4.990 4.470 -0.000 0.000 0.282 47 S C -0.241 174.402 174.600 0.070 0.000 1.304 47 S CA 0.117 58.363 58.200 0.077 0.000 1.063 47 S CB -0.435 62.820 63.200 0.091 0.000 0.881 47 S HN 0.413 nan 8.310 nan 0.000 0.493 48 I N 2.787 123.393 120.570 0.060 0.000 2.565 48 I HA 0.093 4.262 4.170 -0.000 0.000 0.300 48 I C -2.889 173.247 176.117 0.032 0.000 1.842 48 I CA -1.249 60.079 61.300 0.047 0.000 1.043 48 I CB 1.913 39.947 38.000 0.057 0.000 1.628 48 I HN 0.398 nan 8.210 nan 0.000 0.523 49 P HA 0.300 nan 4.420 nan 0.000 0.267 49 P C -0.246 177.045 177.300 -0.015 0.000 1.200 49 P CA 0.139 63.218 63.100 -0.036 0.000 0.772 49 P CB 0.673 32.345 31.700 -0.048 0.000 0.855 50 G N 0.018 108.798 108.800 -0.033 0.000 2.663 50 G HA2 0.632 4.592 3.960 -0.000 0.000 0.299 50 G HA3 0.632 4.592 3.960 -0.000 0.000 0.299 50 G C -1.533 173.361 174.900 -0.011 0.000 1.372 50 G CA -0.600 44.512 45.100 0.021 0.000 0.781 50 G HN 0.530 nan 8.290 nan 0.000 0.491 51 T N -2.523 112.039 114.554 0.014 0.000 2.840 51 T HA 0.811 5.161 4.350 -0.000 0.000 0.287 51 T C -0.361 174.418 174.700 0.131 0.000 0.991 51 T CA -0.016 62.055 62.100 -0.048 0.000 0.964 51 T CB 1.454 70.141 68.868 -0.301 0.000 0.954 51 T HN 1.843 nan 8.240 nan 0.000 0.438 52 A N 3.096 126.069 122.820 0.256 0.000 2.475 52 A HA 0.724 5.044 4.320 -0.000 0.000 0.301 52 A C -0.219 177.406 177.584 0.067 0.000 1.059 52 A CA -0.979 51.072 52.037 0.024 0.000 0.710 52 A CB 1.607 20.315 19.000 -0.487 0.000 1.288 52 A HN 1.008 nan 8.150 nan 0.000 0.408 53 V N 2.463 122.387 119.914 0.017 0.000 2.475 53 V HA 0.077 4.197 4.120 -0.000 0.000 0.292 53 V C 1.205 177.312 176.094 0.022 0.000 1.003 53 V CA 1.146 63.476 62.300 0.050 0.000 1.120 53 V CB -0.037 31.803 31.823 0.029 0.000 0.937 53 V HN 1.008 nan 8.190 nan 0.000 0.476 54 T N 2.568 117.167 114.554 0.074 0.000 3.010 54 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 54 T C 0.731 175.440 174.700 0.015 0.000 1.047 54 T CA 1.032 63.169 62.100 0.063 0.000 1.140 54 T CB 0.321 69.266 68.868 0.127 0.000 0.885 54 T HN 0.647 nan 8.240 nan 0.000 0.464 55 S N 0.230 115.940 115.700 0.018 0.000 2.537 55 S HA 0.594 5.064 4.470 -0.000 0.000 0.271 55 S C -1.903 172.703 174.600 0.010 0.000 1.148 55 S CA -0.711 57.482 58.200 -0.012 0.000 0.868 55 S CB 1.824 65.005 63.200 -0.032 0.000 1.115 55 S HN 0.265 nan 8.310 nan 0.000 0.461 56 V N 4.600 124.518 119.914 0.006 0.000 2.623 56 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 56 V C -1.587 174.548 176.094 0.068 0.000 1.054 56 V CA -0.569 61.748 62.300 0.029 0.000 0.882 56 V CB 1.350 33.180 31.823 0.012 0.000 1.002 56 V HN 0.964 nan 8.190 nan 0.000 0.424 57 Y N 6.501 126.772 120.300 -0.049 0.000 2.360 57 Y HA 0.814 5.364 4.550 -0.000 0.000 0.337 57 Y C -0.563 175.308 175.900 -0.048 0.000 1.039 57 Y CA -0.894 57.193 58.100 -0.023 0.000 1.109 57 Y CB 1.640 40.101 38.460 0.003 0.000 1.201 57 Y HN 0.752 nan 8.280 nan 0.000 0.458 58 I N 5.115 125.399 120.570 -0.476 0.000 2.646 58 I HA 0.191 4.360 4.170 -0.000 0.000 0.299 58 I C 0.655 176.472 176.117 -0.502 0.000 1.036 58 I CA -0.847 60.276 61.300 -0.295 0.000 1.074 58 I CB 2.092 39.989 38.000 -0.171 0.000 1.258 58 I HN 0.778 nan 8.210 nan 0.000 0.430 59 E N 3.153 123.353 120.200 -0.000 0.000 1.973 59 E HA -0.264 4.086 4.350 -0.000 0.000 0.233 59 E C 0.291 176.880 176.600 -0.019 0.000 0.960 59 E CA 2.013 58.506 56.400 0.154 0.000 0.884 59 E CB 0.052 29.860 29.700 0.180 0.000 0.817 59 E HN 0.518 nan 8.360 nan 0.000 0.570 60 D N 0.025 120.421 120.400 -0.008 0.000 3.057 60 D HA 0.130 4.770 4.640 -0.000 0.000 0.246 60 D C -1.025 175.238 176.300 -0.061 0.000 1.238 60 D CA 0.090 54.078 54.000 -0.021 0.000 0.949 60 D CB 0.231 41.038 40.800 0.011 0.000 1.086 60 D HN -0.098 nan 8.370 nan 0.000 0.487 61 V N 1.960 121.792 119.914 -0.137 0.000 2.447 61 V HA 0.102 4.222 4.120 -0.000 0.000 0.292 61 V C 1.488 177.522 176.094 -0.100 0.000 1.021 61 V CA -0.555 61.679 62.300 -0.109 0.000 0.850 61 V CB 2.142 33.893 31.823 -0.119 0.000 1.005 61 V HN 0.194 nan 8.190 nan 0.000 0.426 62 L N 3.316 124.513 121.223 -0.042 0.000 1.971 62 L HA -0.071 4.268 4.340 -0.000 0.000 0.215 62 L C 0.923 177.807 176.870 0.022 0.000 1.072 62 L CA 2.021 56.832 54.840 -0.048 0.000 0.758 62 L CB -0.070 41.967 42.059 -0.036 0.000 0.889 62 L HN 0.695 nan 8.230 nan 0.000 0.433 63 H N -3.273 115.797 119.070 -0.001 0.000 2.932 63 H HA 0.118 4.674 4.556 -0.000 0.000 0.307 63 H C -0.823 174.514 175.328 0.014 0.000 1.391 63 H CA -1.214 54.846 56.048 0.020 0.000 1.130 63 H CB 1.452 31.264 29.762 0.084 0.000 1.836 63 H HN -0.032 nan 8.280 nan 0.000 0.522 64 E N 0.114 120.331 120.200 0.029 0.000 2.492 64 E HA -0.072 4.278 4.350 -0.000 0.000 0.266 64 E C -0.731 175.796 176.600 -0.122 0.000 1.187 64 E CA 0.709 56.960 56.400 -0.247 0.000 1.036 64 E CB 0.187 29.536 29.700 -0.585 0.000 0.994 64 E HN 0.451 nan 8.360 nan 0.000 0.468 65 F N -0.338 119.613 119.950 0.001 0.000 3.028 65 F HA -0.248 4.278 4.527 -0.000 0.000 0.306 65 F C 0.098 175.903 175.800 0.008 0.000 0.896 65 F CA 0.362 58.365 58.000 0.005 0.000 1.184 65 F CB -2.062 36.946 39.000 0.012 0.000 1.213 65 F HN 0.178 nan 8.300 nan 0.000 0.629 66 S N -0.871 114.858 115.700 0.048 0.000 2.721 66 S HA 0.846 5.315 4.470 -0.000 0.000 0.296 66 S C 0.458 175.069 174.600 0.018 0.000 1.093 66 S CA -0.078 58.146 58.200 0.040 0.000 0.959 66 S CB 2.221 65.427 63.200 0.011 0.000 1.301 66 S HN 0.383 nan 8.310 nan 0.000 0.550 67 T N 1.168 115.728 114.554 0.010 0.000 3.746 67 T HA 0.211 4.561 4.350 -0.000 0.000 0.254 67 T C -1.123 173.580 174.700 0.005 0.000 0.628 67 T CA -0.470 61.634 62.100 0.007 0.000 1.163 67 T CB -0.976 67.901 68.868 0.016 0.000 1.083 67 T HN 0.436 nan 8.240 nan 0.000 0.521 68 I N 4.453 125.023 120.570 -0.000 0.000 2.907 68 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 68 I C -1.837 174.287 176.117 0.011 0.000 1.189 68 I CA -1.100 60.202 61.300 0.004 0.000 1.376 68 I CB 0.037 38.039 38.000 0.003 0.000 1.420 68 I HN 0.367 nan 8.210 nan 0.000 0.544 69 P HA -0.014 nan 4.420 nan 0.000 0.261 69 P C 0.909 178.220 177.300 0.019 0.000 1.183 69 P CA 0.842 63.952 63.100 0.015 0.000 0.761 69 P CB 0.614 32.323 31.700 0.015 0.000 0.785 70 G N 1.146 109.957 108.800 0.019 0.000 2.176 70 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.232 70 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.232 70 G C -0.042 174.872 174.900 0.024 0.000 0.986 70 G CA -0.153 44.959 45.100 0.021 0.000 0.643 70 G HN 0.523 nan 8.290 nan 0.000 0.522 71 V N 0.962 120.891 119.914 0.024 0.000 2.581 71 V HA 0.535 4.654 4.120 -0.000 0.000 0.303 71 V C 1.492 177.603 176.094 0.028 0.000 1.041 71 V CA 0.067 62.385 62.300 0.030 0.000 0.907 71 V CB 1.750 33.591 31.823 0.030 0.000 0.994 71 V HN 0.287 nan 8.190 nan 0.000 0.442 72 K N 1.705 122.128 120.400 0.038 0.000 1.973 72 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 72 K C 1.269 177.882 176.600 0.021 0.000 1.045 72 K CA 1.168 57.476 56.287 0.035 0.000 0.937 72 K CB 0.058 32.591 32.500 0.056 0.000 0.721 72 K HN 0.825 nan 8.250 nan 0.000 0.438 73 E N 1.171 121.383 120.200 0.020 0.000 4.491 73 E HA -0.160 4.190 4.350 -0.000 0.000 0.579 73 E C 0.179 176.768 176.600 -0.018 0.000 1.456 73 E CA 0.976 57.367 56.400 -0.015 0.000 3.929 73 E CB -0.205 29.478 29.700 -0.027 0.000 1.222 73 E HN 0.450 nan 8.360 nan 0.000 0.316 74 D N -1.813 118.567 120.400 -0.033 0.000 2.633 74 D HA 0.015 4.654 4.640 -0.000 0.000 0.198 74 D C 0.734 177.000 176.300 -0.057 0.000 1.273 74 D CA -0.230 53.749 54.000 -0.035 0.000 0.830 74 D CB 0.884 41.664 40.800 -0.033 0.000 1.771 74 D HN 0.017 nan 8.370 nan 0.000 0.547 75 V N 2.736 122.614 119.914 -0.059 0.000 2.311 75 V HA -0.340 3.780 4.120 -0.000 0.000 0.259 75 V C 2.505 178.526 176.094 -0.122 0.000 1.086 75 V CA 2.371 64.620 62.300 -0.085 0.000 1.078 75 V CB -0.889 30.877 31.823 -0.094 0.000 0.668 75 V HN 0.636 nan 8.190 nan 0.000 0.452 76 V N -0.572 119.250 119.914 -0.153 0.000 2.220 76 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 76 V C 2.400 178.418 176.094 -0.126 0.000 1.049 76 V CA 2.377 64.565 62.300 -0.187 0.000 1.003 76 V CB -0.800 30.910 31.823 -0.188 0.000 0.634 76 V HN 0.569 nan 8.190 nan 0.000 0.444 77 E N -0.117 120.023 120.200 -0.100 0.000 2.055 77 E HA -0.291 4.059 4.350 -0.000 0.000 0.209 77 E C 2.172 178.716 176.600 -0.094 0.000 1.036 77 E CA 2.463 58.807 56.400 -0.094 0.000 0.849 77 E CB -0.348 29.297 29.700 -0.092 0.000 0.767 77 E HN 0.580 nan 8.360 nan 0.000 0.461 78 I N 0.798 121.319 120.570 -0.081 0.000 2.121 78 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 78 I C 2.472 178.555 176.117 -0.055 0.000 1.047 78 I CA 1.435 62.700 61.300 -0.058 0.000 1.308 78 I CB -0.376 37.599 38.000 -0.041 0.000 1.015 78 I HN 0.222 nan 8.210 nan 0.000 0.410 79 I N -0.033 120.492 120.570 -0.074 0.000 2.546 79 I HA -0.220 3.950 4.170 -0.000 0.000 0.255 79 I C 2.328 178.402 176.117 -0.072 0.000 1.163 79 I CA 0.926 62.183 61.300 -0.072 0.000 1.457 79 I CB -0.101 37.837 38.000 -0.102 0.000 1.092 79 I HN 0.258 nan 8.210 nan 0.000 0.434 80 L N 0.371 121.544 121.223 -0.082 0.000 2.217 80 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 80 L C 1.904 178.729 176.870 -0.074 0.000 1.107 80 L CA 1.214 56.008 54.840 -0.077 0.000 0.783 80 L CB -0.399 41.612 42.059 -0.080 0.000 0.919 80 L HN 0.306 nan 8.230 nan 0.000 0.442 81 N N -0.185 118.469 118.700 -0.076 0.000 2.182 81 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 81 N C 1.808 177.284 175.510 -0.057 0.000 1.036 81 N CA 0.809 53.813 53.050 -0.075 0.000 0.850 81 N CB -0.221 38.212 38.487 -0.090 0.000 1.010 81 N HN 0.083 nan 8.380 nan 0.000 0.432 82 L N 1.139 122.340 121.223 -0.038 0.000 2.137 82 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 82 L C 2.188 179.045 176.870 -0.023 0.000 1.085 82 L CA 1.139 55.972 54.840 -0.013 0.000 0.760 82 L CB -0.429 41.650 42.059 0.033 0.000 0.893 82 L HN 0.282 nan 8.230 nan 0.000 0.434 83 K N 0.623 120.999 120.400 -0.040 0.000 2.362 83 K HA -0.212 4.108 4.320 -0.000 0.000 0.202 83 K C 1.479 178.044 176.600 -0.057 0.000 1.045 83 K CA 1.452 57.708 56.287 -0.052 0.000 0.936 83 K CB 0.090 32.554 32.500 -0.059 0.000 0.747 83 K HN 0.431 nan 8.250 nan 0.000 0.467 84 E N 0.092 120.260 120.200 -0.054 0.000 2.476 84 E HA 0.020 4.370 4.350 -0.000 0.000 0.199 84 E C -0.414 176.160 176.600 -0.044 0.000 1.021 84 E CA -0.380 55.987 56.400 -0.055 0.000 0.907 84 E CB 0.327 29.991 29.700 -0.060 0.000 0.974 84 E HN 0.132 nan 8.360 nan 0.000 0.489 85 L N 1.878 123.078 121.223 -0.039 0.000 2.462 85 L HA 0.061 4.400 4.340 -0.000 0.000 0.272 85 L C -0.458 176.413 176.870 0.002 0.000 1.166 85 L CA 0.181 54.999 54.840 -0.036 0.000 0.880 85 L CB 1.005 43.041 42.059 -0.039 0.000 1.142 85 L HN -0.181 nan 8.230 nan 0.000 0.473 86 V N 7.475 127.394 119.914 0.008 0.000 2.357 86 V HA 0.566 4.686 4.120 -0.000 0.000 0.284 86 V C -0.440 175.699 176.094 0.075 0.000 1.018 86 V CA -0.325 61.997 62.300 0.037 0.000 0.841 86 V CB 1.658 33.498 31.823 0.029 0.000 0.991 86 V HN 0.693 nan 8.190 nan 0.000 0.437 87 V N 4.649 124.635 119.914 0.121 0.000 2.630 87 V HA 0.722 4.842 4.120 -0.000 0.000 0.305 87 V C -0.121 176.105 176.094 0.220 0.000 1.046 87 V CA -0.935 61.490 62.300 0.209 0.000 0.934 87 V CB 1.516 33.554 31.823 0.358 0.000 1.003 87 V HN 1.044 nan 8.190 nan 0.000 0.451 88 R N 1.993 122.654 120.500 0.268 0.000 2.643 88 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 88 R C -0.471 176.155 176.300 0.543 0.000 0.995 88 R CA -0.649 55.609 56.100 0.265 0.000 1.032 88 R CB 1.298 31.700 30.300 0.170 0.000 1.126 88 R HN 0.699 nan 8.270 nan 0.000 0.505 89 F N 2.214 122.194 119.950 0.050 0.000 2.746 89 F HA 0.285 4.812 4.527 -0.000 0.000 0.313 89 F C 0.907 176.728 175.800 0.035 0.000 1.095 89 F CA -0.595 57.431 58.000 0.044 0.000 1.224 89 F CB -0.022 39.003 39.000 0.042 0.000 1.060 89 F HN 0.490 nan 8.300 nan 0.000 0.584 90 L N 1.056 122.393 121.223 0.189 0.000 4.436 90 L HA -0.304 4.036 4.340 -0.000 0.000 0.436 90 L C -0.185 176.735 176.870 0.082 0.000 1.128 90 L CA 1.537 56.438 54.840 0.102 0.000 0.973 90 L CB -1.993 40.103 42.059 0.061 0.000 1.899 90 L HN 0.410 nan 8.230 nan 0.000 1.002 91 D N -0.815 119.655 120.400 0.117 0.000 2.725 91 D HA 0.539 5.179 4.640 -0.000 0.000 0.292 91 D C -2.963 173.406 176.300 0.116 0.000 1.288 91 D CA -0.863 53.188 54.000 0.084 0.000 0.784 91 D CB 2.177 43.002 40.800 0.042 0.000 1.308 91 D HN -0.121 nan 8.370 nan 0.000 0.429 92 P HA 0.465 nan 4.420 nan 0.000 0.183 92 P C -0.445 176.894 177.300 0.064 0.000 1.826 92 P CA -0.263 62.886 63.100 0.082 0.000 1.272 92 P CB 0.875 32.610 31.700 0.057 0.000 1.751 93 K N 0.042 120.486 120.400 0.073 0.000 2.552 93 K HA 0.242 4.562 4.320 -0.000 0.000 0.196 93 K C 0.542 177.177 176.600 0.058 0.000 1.785 93 K CA 0.080 56.396 56.287 0.049 0.000 1.076 93 K CB -0.230 32.287 32.500 0.029 0.000 1.559 93 K HN 0.216 nan 8.250 nan 0.000 0.591 94 M N 2.193 121.845 119.600 0.087 0.000 2.429 94 M HA 0.297 4.776 4.480 -0.000 0.000 0.334 94 M C 1.477 177.883 176.300 0.177 0.000 1.560 94 M CA -0.020 55.337 55.300 0.095 0.000 1.291 94 M CB 1.252 33.866 32.600 0.024 0.000 1.754 94 M HN 0.446 nan 8.290 nan 0.000 0.456 95 A N 3.299 126.188 122.820 0.114 0.000 2.019 95 A HA -0.008 4.311 4.320 -0.000 0.000 0.219 95 A C 0.771 178.472 177.584 0.196 0.000 1.164 95 A CA 1.578 53.684 52.037 0.115 0.000 0.644 95 A CB -0.132 18.908 19.000 0.066 0.000 0.805 95 A HN 0.896 nan 8.150 nan 0.000 0.449 96 S N -4.424 111.401 115.700 0.209 0.000 2.708 96 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 96 S C -0.589 174.049 174.600 0.064 0.000 0.927 96 S CA 0.006 58.362 58.200 0.260 0.000 1.002 96 S CB -0.018 63.326 63.200 0.239 0.000 1.265 96 S HN 1.264 nan 8.310 nan 0.000 0.457 97 T N -0.209 114.357 114.554 0.020 0.000 2.742 97 T HA 0.840 5.190 4.350 -0.000 0.000 0.282 97 T C -1.298 173.404 174.700 0.003 0.000 1.025 97 T CA -0.125 61.946 62.100 -0.049 0.000 1.020 97 T CB 1.839 70.602 68.868 -0.174 0.000 1.317 97 T HN 1.161 nan 8.240 nan 0.000 0.538 98 T N 3.023 117.561 114.554 -0.026 0.000 2.906 98 T HA 0.477 4.827 4.350 -0.000 0.000 0.302 98 T C -0.369 174.283 174.700 -0.080 0.000 1.002 98 T CA -0.732 61.349 62.100 -0.032 0.000 0.988 98 T CB 0.694 69.541 68.868 -0.036 0.000 0.972 98 T HN 0.467 nan 8.240 nan 0.000 0.447 99 L N 3.352 124.510 121.223 -0.109 0.000 2.476 99 L HA 0.450 4.790 4.340 -0.000 0.000 0.264 99 L C 0.188 176.826 176.870 -0.388 0.000 1.224 99 L CA -0.045 54.649 54.840 -0.244 0.000 0.821 99 L CB 0.104 41.981 42.059 -0.303 0.000 1.101 99 L HN 0.520 nan 8.230 nan 0.000 0.488 100 I N 1.421 121.702 120.570 -0.482 0.000 3.074 100 I HA 0.581 4.751 4.170 -0.000 0.000 0.310 100 I C -0.671 175.146 176.117 -0.500 0.000 1.153 100 I CA -0.804 60.243 61.300 -0.422 0.000 0.993 100 I CB 2.128 40.048 38.000 -0.133 0.000 1.237 100 I HN 0.380 nan 8.210 nan 0.000 0.443 101 L N 2.993 123.989 121.223 -0.379 0.000 2.982 101 L HA 0.476 4.816 4.340 -0.000 0.000 0.262 101 L C -1.616 175.226 176.870 -0.046 0.000 0.932 101 L CA -0.280 54.461 54.840 -0.165 0.000 1.058 101 L CB 1.423 43.404 42.059 -0.130 0.000 1.665 101 L HN 0.735 nan 8.230 nan 0.000 0.499 102 R N 3.511 124.068 120.500 0.096 0.000 2.562 102 R HA 0.990 5.330 4.340 -0.000 0.000 0.298 102 R C -1.305 175.060 176.300 0.108 0.000 0.961 102 R CA -0.235 55.961 56.100 0.159 0.000 0.881 102 R CB 2.060 32.481 30.300 0.203 0.000 1.159 102 R HN 0.983 nan 8.270 nan 0.000 0.450 103 A N 3.371 126.250 122.820 0.098 0.000 2.408 103 A HA 0.404 4.724 4.320 -0.000 0.000 0.295 103 A C -1.031 176.590 177.584 0.062 0.000 1.040 103 A CA -0.832 51.250 52.037 0.075 0.000 0.707 103 A CB 1.512 20.556 19.000 0.073 0.000 1.235 103 A HN 0.616 nan 8.150 nan 0.000 0.418 104 E N 0.801 121.030 120.200 0.049 0.000 2.385 104 E HA 0.462 4.812 4.350 -0.000 0.000 0.254 104 E C 1.669 178.288 176.600 0.032 0.000 1.228 104 E CA 0.508 56.931 56.400 0.040 0.000 0.956 104 E CB 0.408 30.128 29.700 0.033 0.000 1.116 104 E HN 0.870 nan 8.360 nan 0.000 0.507 105 G N 2.177 110.993 108.800 0.027 0.000 4.063 105 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.272 105 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.272 105 G C -1.845 173.066 174.900 0.019 0.000 0.852 105 G CA 0.673 45.786 45.100 0.022 0.000 0.711 105 G HN 0.450 nan 8.290 nan 0.000 1.475 106 P HA 0.370 nan 4.420 nan 0.000 0.284 106 P C -0.382 176.920 177.300 0.004 0.000 1.253 106 P CA 0.282 63.388 63.100 0.009 0.000 0.800 106 P CB 1.635 33.339 31.700 0.006 0.000 0.961 107 K N 0.656 121.053 120.400 -0.004 0.000 6.874 107 K HA 0.147 4.467 4.320 -0.000 0.000 0.873 107 K C -1.692 174.887 176.600 -0.035 0.000 0.884 107 K CA -0.877 55.400 56.287 -0.018 0.000 1.054 107 K CB -0.521 31.974 32.500 -0.009 0.000 2.034 107 K HN 0.337 nan 8.250 nan 0.000 1.020 108 E N 0.571 120.734 120.200 -0.061 0.000 2.234 108 E HA 0.337 4.686 4.350 -0.000 0.000 0.266 108 E C -0.594 175.969 176.600 -0.062 0.000 0.877 108 E CA -1.012 55.319 56.400 -0.114 0.000 0.758 108 E CB 2.386 31.945 29.700 -0.236 0.000 1.170 108 E HN 0.359 nan 8.360 nan 0.000 0.415 109 V N 3.368 123.272 119.914 -0.016 0.000 3.292 109 V HA 0.006 4.126 4.120 -0.000 0.000 0.372 109 V C 0.689 176.790 176.094 0.012 0.000 1.249 109 V CA -0.415 61.903 62.300 0.030 0.000 1.378 109 V CB -1.758 30.113 31.823 0.081 0.000 1.245 109 V HN 0.536 nan 8.190 nan 0.000 0.467 110 R N 1.367 121.842 120.500 -0.041 0.000 2.644 110 R HA 0.041 4.381 4.340 -0.000 0.000 0.265 110 R C 1.343 177.591 176.300 -0.087 0.000 0.985 110 R CA 1.015 57.084 56.100 -0.051 0.000 1.097 110 R CB -0.120 30.137 30.300 -0.072 0.000 0.931 110 R HN 0.278 nan 8.270 nan 0.000 0.419 111 A N 3.709 126.438 122.820 -0.153 0.000 1.899 111 A HA -0.370 3.950 4.320 -0.000 0.000 0.230 111 A C 2.814 180.226 177.584 -0.286 0.000 1.593 111 A CA 4.052 55.892 52.037 -0.328 0.000 0.728 111 A CB -1.610 17.235 19.000 -0.260 0.000 0.848 111 A HN 1.254 nan 8.150 nan 0.000 0.490 112 V N -0.275 119.564 119.914 -0.125 0.000 2.243 112 V HA -0.473 3.647 4.120 -0.000 0.000 0.258 112 V C 1.893 178.005 176.094 0.031 0.000 1.073 112 V CA 3.472 65.748 62.300 -0.040 0.000 1.069 112 V CB -1.367 nan 31.823 nan 0.000 0.681 112 V HN 0.659 nan 8.190 nan 0.000 0.457 113 D N -0.584 119.846 120.400 0.049 0.000 2.434 113 D HA -0.139 4.501 4.640 -0.000 0.000 0.215 113 D C 0.636 177.104 176.300 0.279 0.000 0.981 113 D CA 0.859 54.937 54.000 0.130 0.000 0.995 113 D CB -0.318 40.551 40.800 0.115 0.000 0.854 113 D HN 0.560 nan 8.370 nan 0.000 0.490 114 F N 0.603 120.562 119.950 0.014 0.000 2.485 114 F HA 0.012 4.539 4.527 -0.000 0.000 0.327 114 F C 1.532 177.342 175.800 0.016 0.000 1.203 114 F CA -0.929 57.078 58.000 0.012 0.000 1.295 114 F CB 0.134 39.142 39.000 0.013 0.000 1.191 114 F HN -0.377 nan 8.300 nan 0.000 0.588 115 T N 5.613 120.221 114.554 0.091 0.000 2.765 115 T HA 0.103 4.453 4.350 -0.000 0.000 0.284 115 T C -2.258 172.483 174.700 0.068 0.000 0.946 115 T CA -1.235 60.893 62.100 0.047 0.000 1.185 115 T CB -0.370 68.487 68.868 -0.018 0.000 0.887 115 T HN 0.200 nan 8.240 nan 0.000 0.532 116 P HA 0.161 nan 4.420 nan 0.000 0.260 116 P C -1.086 176.235 177.300 0.034 0.000 1.207 116 P CA -0.054 63.081 63.100 0.057 0.000 0.780 116 P CB 0.015 31.743 31.700 0.048 0.000 0.789 117 S N 1.962 117.679 115.700 0.028 0.000 2.563 117 S HA 0.636 5.106 4.470 -0.000 0.000 0.279 117 S C -0.224 174.366 174.600 -0.016 0.000 1.155 117 S CA -0.126 58.076 58.200 0.003 0.000 0.928 117 S CB 1.446 64.642 63.200 -0.007 0.000 1.107 117 S HN 0.715 nan 8.310 nan 0.000 0.462 118 A N 2.224 125.031 122.820 -0.022 0.000 6.182 118 A HA -0.149 4.171 4.320 -0.000 0.000 0.285 118 A C 0.052 177.610 177.584 -0.042 0.000 1.979 118 A CA 0.925 52.938 52.037 -0.040 0.000 0.740 118 A CB -1.771 17.188 19.000 -0.068 0.000 1.172 118 A HN 1.032 nan 8.150 nan 0.000 0.388 119 D N 0.195 120.554 120.400 -0.068 0.000 2.736 119 D HA 0.328 4.968 4.640 -0.000 0.000 0.228 119 D C -0.524 175.729 176.300 -0.078 0.000 1.077 119 D CA 0.889 54.856 54.000 -0.055 0.000 1.096 119 D CB -0.623 40.140 40.800 -0.061 0.000 1.138 119 D HN 0.537 nan 8.370 nan 0.000 0.461 120 V N 1.411 121.310 119.914 -0.026 0.000 2.488 120 V HA 0.144 4.264 4.120 -0.000 0.000 0.293 120 V C 0.013 176.155 176.094 0.079 0.000 1.027 120 V CA -0.788 61.523 62.300 0.019 0.000 0.862 120 V CB 2.297 34.114 31.823 -0.010 0.000 1.008 120 V HN 0.070 nan 8.190 nan 0.000 0.428 121 E N 4.836 125.108 120.200 0.120 0.000 2.073 121 E HA 0.376 4.726 4.350 -0.000 0.000 0.269 121 E C -0.275 176.389 176.600 0.106 0.000 0.917 121 E CA -0.751 55.710 56.400 0.102 0.000 0.757 121 E CB 1.668 31.424 29.700 0.095 0.000 1.111 121 E HN 0.443 nan 8.360 nan 0.000 0.410 122 I N 4.463 125.084 120.570 0.085 0.000 2.749 122 I HA -0.090 4.080 4.170 -0.000 0.000 0.283 122 I C 1.545 177.683 176.117 0.036 0.000 0.993 122 I CA 0.518 61.850 61.300 0.054 0.000 2.393 122 I CB -1.165 36.843 38.000 0.014 0.000 1.549 122 I HN 0.758 nan 8.210 nan 0.000 1.045 123 M N 2.702 122.337 119.600 0.060 0.000 2.177 123 M HA -0.283 4.197 4.480 -0.000 0.000 0.248 123 M C 0.955 177.279 176.300 0.039 0.000 1.091 123 M CA 1.899 57.234 55.300 0.058 0.000 1.065 123 M CB -0.441 32.201 32.600 0.070 0.000 1.345 123 M HN 0.600 nan 8.290 nan 0.000 0.397 124 N N -1.135 117.574 118.700 0.016 0.000 3.112 124 N HA 0.301 5.041 4.740 -0.000 0.000 0.270 124 N C -2.722 172.768 175.510 -0.033 0.000 1.385 124 N CA -1.798 51.250 53.050 -0.004 0.000 0.986 124 N CB -0.291 38.189 38.487 -0.011 0.000 1.261 124 N HN 0.188 nan 8.380 nan 0.000 0.495 125 P HA -0.060 nan 4.420 nan 0.000 0.327 125 P C 0.172 177.444 177.300 -0.047 0.000 1.414 125 P CA 0.262 63.337 63.100 -0.043 0.000 0.823 125 P CB 0.468 32.158 31.700 -0.017 0.000 1.899 126 D N -1.222 119.155 120.400 -0.038 0.000 4.401 126 D HA -0.317 4.322 4.640 -0.000 0.000 0.275 126 D C 0.919 177.198 176.300 -0.035 0.000 0.559 126 D CA 1.564 55.545 54.000 -0.032 0.000 1.014 126 D CB -1.877 38.912 40.800 -0.017 0.000 0.502 126 D HN 0.529 nan 8.370 nan 0.000 0.351 127 L N 1.947 123.157 121.223 -0.022 0.000 3.927 127 L HA -0.226 4.114 4.340 -0.000 0.000 0.540 127 L C 0.330 177.217 176.870 0.028 0.000 1.118 127 L CA 1.416 56.245 54.840 -0.018 0.000 0.761 127 L CB -2.224 39.797 42.059 -0.064 0.000 1.212 127 L HN 0.610 nan 8.230 nan 0.000 0.771 128 H N 3.430 122.465 119.070 -0.058 0.000 3.238 128 H HA -0.078 4.478 4.556 -0.000 0.000 0.250 128 H C 1.224 176.520 175.328 -0.053 0.000 0.826 128 H CA 0.214 56.233 56.048 -0.049 0.000 1.409 128 H CB 0.493 30.234 29.762 -0.035 0.000 1.458 128 H HN 0.626 nan 8.280 nan 0.000 0.514 129 I N 4.059 124.790 120.570 0.269 0.000 2.867 129 I HA 0.141 4.311 4.170 -0.000 0.000 0.265 129 I C 0.881 177.109 176.117 0.184 0.000 1.162 129 I CA 0.983 62.365 61.300 0.137 0.000 1.471 129 I CB -0.371 37.648 38.000 0.032 0.000 1.123 129 I HN 0.676 nan 8.210 nan 0.000 0.440 130 A N 0.307 123.316 122.820 0.314 0.000 2.411 130 A HA 0.339 4.659 4.320 -0.000 0.000 0.303 130 A C -0.058 177.654 177.584 0.213 0.000 1.038 130 A CA -0.423 51.750 52.037 0.227 0.000 1.011 130 A CB -0.377 18.690 19.000 0.111 0.000 1.505 130 A HN -0.001 nan 8.150 nan 0.000 0.380 131 T N 4.025 118.795 114.554 0.359 0.000 4.475 131 T HA 0.348 4.698 4.350 -0.000 0.000 0.254 131 T C 0.604 175.353 174.700 0.081 0.000 1.160 131 T CA 0.309 62.494 62.100 0.141 0.000 1.091 131 T CB -1.802 67.176 68.868 0.183 0.000 1.377 131 T HN 0.656 nan 8.240 nan 0.000 1.057 132 L N 0.601 121.859 121.223 0.059 0.000 2.456 132 L HA 0.806 5.146 4.340 -0.000 0.000 0.257 132 L C 0.220 177.107 176.870 0.029 0.000 1.162 132 L CA -0.750 54.117 54.840 0.044 0.000 0.808 132 L CB 0.250 42.336 42.059 0.045 0.000 1.136 132 L HN 0.475 nan 8.230 nan 0.000 0.466 133 E N -1.335 118.880 120.200 0.026 0.000 2.398 133 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 133 E C -0.443 176.168 176.600 0.019 0.000 1.122 133 E CA -0.614 55.798 56.400 0.020 0.000 0.873 133 E CB 0.538 30.247 29.700 0.015 0.000 1.294 133 E HN 0.691 nan 8.360 nan 0.000 0.435 134 E N -0.801 119.408 120.200 0.016 0.000 3.562 134 E HA -0.262 4.088 4.350 -0.000 0.000 0.298 134 E C -0.026 176.584 176.600 0.017 0.000 0.830 134 E CA 1.418 57.827 56.400 0.015 0.000 1.013 134 E CB -0.912 28.796 29.700 0.013 0.000 1.510 134 E HN 0.728 nan 8.360 nan 0.000 0.463 135 G N 0.089 108.901 108.800 0.020 0.000 4.101 135 G HA2 0.435 4.395 3.960 -0.000 0.000 0.262 135 G HA3 0.435 4.395 3.960 -0.000 0.000 0.262 135 G C -0.038 174.879 174.900 0.028 0.000 1.181 135 G CA -0.078 45.035 45.100 0.023 0.000 0.640 135 G HN 0.280 nan 8.290 nan 0.000 0.467 136 G N 0.908 109.725 108.800 0.029 0.000 2.239 136 G HA2 0.378 4.338 3.960 -0.000 0.000 0.278 136 G HA3 0.378 4.338 3.960 -0.000 0.000 0.278 136 G C -0.012 174.914 174.900 0.044 0.000 1.071 136 G CA 0.331 45.453 45.100 0.036 0.000 1.198 136 G HN 0.554 nan 8.290 nan 0.000 0.410 137 K N 2.340 122.770 120.400 0.050 0.000 2.690 137 K HA 0.411 4.731 4.320 -0.000 0.000 0.264 137 K C -0.500 176.141 176.600 0.067 0.000 1.040 137 K CA -0.662 55.661 56.287 0.061 0.000 0.946 137 K CB 0.940 33.469 32.500 0.048 0.000 1.268 137 K HN 0.240 nan 8.250 nan 0.000 0.473 138 L N 3.937 125.215 121.223 0.092 0.000 3.712 138 L HA 0.365 4.705 4.340 -0.000 0.000 0.357 138 L C -0.858 176.063 176.870 0.086 0.000 1.071 138 L CA -0.044 54.842 54.840 0.078 0.000 1.346 138 L CB -0.154 41.943 42.059 0.064 0.000 1.923 138 L HN 0.719 nan 8.230 nan 0.000 0.621 139 Y N 2.946 123.277 120.300 0.053 0.000 2.586 139 Y HA -0.119 4.431 4.550 -0.000 0.000 0.410 139 Y C -0.399 175.557 175.900 0.093 0.000 1.077 139 Y CA 1.266 59.402 58.100 0.060 0.000 1.551 139 Y CB -0.215 38.286 38.460 0.068 0.000 1.052 139 Y HN 0.174 nan 8.280 nan 0.000 0.478 140 M N 6.288 125.448 119.600 -0.733 0.000 2.326 140 M HA 0.338 4.818 4.480 -0.000 0.000 0.306 140 M C -0.726 175.207 176.300 -0.611 0.000 1.054 140 M CA -0.561 54.450 55.300 -0.481 0.000 0.922 140 M CB 2.256 34.733 32.600 -0.206 0.000 1.632 140 M HN 0.470 nan 8.290 nan 0.000 0.436 141 E N 2.308 122.317 120.200 -0.320 0.000 2.113 141 E HA 0.418 4.768 4.350 -0.000 0.000 0.273 141 E C -1.182 175.351 176.600 -0.112 0.000 0.924 141 E CA -0.578 55.681 56.400 -0.236 0.000 0.764 141 E CB 2.679 32.295 29.700 -0.139 0.000 1.104 141 E HN 0.443 nan 8.360 nan 0.000 0.406 142 V N 4.891 124.715 119.914 -0.149 0.000 2.357 142 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 142 V C 0.145 176.239 176.094 -0.000 0.000 1.015 142 V CA -0.639 61.633 62.300 -0.047 0.000 0.827 142 V CB 0.860 32.680 31.823 -0.006 0.000 1.018 142 V HN 0.675 nan 8.190 nan 0.000 0.432 143 R N 3.299 123.813 120.500 0.024 0.000 2.970 143 R HA 0.160 4.499 4.340 -0.000 0.000 0.283 143 R C -0.218 176.149 176.300 0.112 0.000 0.974 143 R CA 1.467 57.602 56.100 0.058 0.000 1.165 143 R CB 0.534 30.870 30.300 0.061 0.000 1.112 143 R HN 1.404 nan 8.270 nan 0.000 0.486 144 V N -1.357 118.657 119.914 0.166 0.000 5.013 144 V HA 0.129 4.249 4.120 -0.000 0.000 0.382 144 V C -1.133 175.171 176.094 0.351 0.000 1.218 144 V CA -0.976 61.477 62.300 0.256 0.000 2.014 144 V CB 0.621 32.636 31.823 0.320 0.000 0.414 144 V HN 0.589 nan 8.190 nan 0.000 0.472 145 D N 1.767 122.334 120.400 0.279 0.000 2.369 145 D HA 0.445 5.085 4.640 -0.000 0.000 0.241 145 D C 0.389 176.796 176.300 0.178 0.000 1.271 145 D CA 0.084 54.231 54.000 0.245 0.000 0.942 145 D CB 0.669 41.584 40.800 0.191 0.000 1.129 145 D HN 0.611 nan 8.370 nan 0.000 0.476 146 R N -0.119 120.386 120.500 0.009 0.000 2.265 146 R HA 0.611 4.951 4.340 -0.000 0.000 0.328 146 R C -0.116 175.888 176.300 -0.494 0.000 0.969 146 R CA -0.408 55.568 56.100 -0.208 0.000 0.832 146 R CB 0.773 30.985 30.300 -0.147 0.000 1.139 146 R HN 0.504 nan 8.270 nan 0.000 0.457 147 G N 1.250 109.368 108.800 -1.138 0.000 3.211 147 G HA2 0.621 4.581 3.960 -0.000 0.000 0.262 147 G HA3 0.621 4.581 3.960 -0.000 0.000 0.262 147 G C -1.509 172.725 174.900 -1.110 0.000 1.352 147 G CA -0.430 43.455 45.100 -2.025 0.000 1.004 147 G HN 0.397 nan 8.290 nan 0.000 0.559 148 V N 0.047 119.557 119.914 -0.672 0.000 2.711 148 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 148 V C 0.797 177.006 176.094 0.191 0.000 1.097 148 V CA 0.713 62.966 62.300 -0.078 0.000 0.906 148 V CB 0.795 32.574 31.823 -0.074 0.000 1.015 148 V HN 2.204 nan 8.190 nan 0.000 0.427 149 G N 4.116 113.076 108.800 0.266 0.000 2.525 149 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 149 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 149 G C -0.992 174.139 174.900 0.385 0.000 1.238 149 G CA 0.551 45.811 45.100 0.266 0.000 0.926 149 G HN 1.515 nan 8.290 nan 0.000 0.574 150 Y N 0.558 120.941 120.300 0.138 0.000 2.345 150 Y HA 0.630 5.180 4.550 -0.000 0.000 0.331 150 Y C -0.218 175.732 175.900 0.083 0.000 0.959 150 Y CA -1.339 56.800 58.100 0.066 0.000 1.204 150 Y CB 1.532 40.003 38.460 0.019 0.000 1.135 150 Y HN 0.680 nan 8.280 nan 0.000 0.477 151 V N 9.967 129.851 119.914 -0.049 0.000 2.398 151 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 151 V C -2.151 173.798 176.094 -0.242 0.000 1.014 151 V CA -1.613 60.606 62.300 -0.135 0.000 0.838 151 V CB 1.209 33.115 31.823 0.139 0.000 1.018 151 V HN 0.656 nan 8.190 nan 0.000 0.432 152 P HA 0.165 nan 4.420 nan 0.000 0.327 152 P C 0.918 178.150 177.300 -0.112 0.000 1.342 152 P CA -0.130 62.803 63.100 -0.279 0.000 0.761 152 P CB 0.521 32.017 31.700 -0.340 0.000 1.675 153 A N -0.454 122.325 122.820 -0.069 0.000 2.208 153 A HA -0.168 4.152 4.320 -0.000 0.000 0.202 153 A C 1.816 179.408 177.584 0.014 0.000 1.327 153 A CA 1.044 53.072 52.037 -0.015 0.000 0.930 153 A CB -1.588 17.413 19.000 0.003 0.000 0.757 153 A HN 0.577 nan 8.150 nan 0.000 0.507 154 E N 0.148 120.345 120.200 -0.005 0.000 2.079 154 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 154 E C 1.349 177.984 176.600 0.058 0.000 0.961 154 E CA -0.231 56.180 56.400 0.018 0.000 0.823 154 E CB -0.092 29.603 29.700 -0.009 0.000 0.789 154 E HN 0.517 nan 8.360 nan 0.000 0.459 155 R N 1.528 122.061 120.500 0.055 0.000 2.824 155 R HA -0.030 4.310 4.340 -0.000 0.000 0.240 155 R C -0.584 175.776 176.300 0.100 0.000 1.548 155 R CA -0.128 56.023 56.100 0.085 0.000 1.119 155 R CB -0.697 29.664 30.300 0.101 0.000 1.189 155 R HN 0.194 nan 8.270 nan 0.000 0.596 156 H N 1.957 121.042 119.070 0.025 0.000 3.092 156 H HA -0.046 4.510 4.556 -0.000 0.000 0.332 156 H C 1.073 176.423 175.328 0.036 0.000 1.029 156 H CA 1.575 57.638 56.048 0.025 0.000 1.376 156 H CB 1.028 30.806 29.762 0.028 0.000 1.329 156 H HN 0.718 nan 8.280 nan 0.000 0.598 157 G N 5.274 113.737 108.800 -0.561 0.000 3.383 157 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.251 157 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.251 157 G C 1.544 176.268 174.900 -0.293 0.000 1.203 157 G CA 0.301 45.207 45.100 -0.322 0.000 0.852 157 G HN 0.858 nan 8.290 nan 0.000 0.531 158 I N -0.463 119.931 120.570 -0.294 0.000 3.456 158 I HA -0.443 3.727 4.170 -0.000 0.000 0.172 158 I C 2.263 178.402 176.117 0.038 0.000 0.811 158 I CA 2.356 63.688 61.300 0.052 0.000 1.079 158 I CB 0.019 38.166 38.000 0.245 0.000 0.826 158 I HN 0.157 nan 8.210 nan 0.000 0.317 159 K N -0.232 120.196 120.400 0.047 0.000 3.478 159 K HA -0.381 3.939 4.320 -0.000 0.000 0.200 159 K C 1.172 177.796 176.600 0.039 0.000 0.746 159 K CA 2.419 58.727 56.287 0.036 0.000 0.572 159 K CB -2.101 30.413 32.500 0.022 0.000 0.767 159 K HN 0.751 nan 8.250 nan 0.000 0.790 160 D N 2.469 122.894 120.400 0.040 0.000 2.368 160 D HA -0.060 4.580 4.640 -0.000 0.000 0.250 160 D C -0.122 176.232 176.300 0.090 0.000 1.142 160 D CA 0.223 54.243 54.000 0.034 0.000 0.925 160 D CB -0.185 40.641 40.800 0.043 0.000 0.896 160 D HN 0.200 nan 8.370 nan 0.000 0.525 161 R N 0.055 120.613 120.500 0.096 0.000 1.946 161 R HA -0.219 4.121 4.340 -0.000 0.000 0.197 161 R C 0.964 177.345 176.300 0.135 0.000 0.624 161 R CA 0.409 56.582 56.100 0.122 0.000 0.407 161 R CB -0.896 29.458 30.300 0.091 0.000 1.447 161 R HN 0.519 nan 8.270 nan 0.000 0.555 162 I N -1.696 118.983 120.570 0.181 0.000 3.931 162 I HA -0.105 4.065 4.170 -0.000 0.000 0.271 162 I C -0.422 175.812 176.117 0.195 0.000 1.067 162 I CA -0.097 61.303 61.300 0.168 0.000 1.376 162 I CB 0.480 38.580 38.000 0.165 0.000 2.027 162 I HN 0.235 nan 8.210 nan 0.000 0.399 163 N N 1.651 120.516 118.700 0.275 0.000 2.307 163 N HA 0.339 5.079 4.740 -0.000 0.000 0.248 163 N C 0.974 176.631 175.510 0.246 0.000 1.322 163 N CA 0.678 53.896 53.050 0.280 0.000 0.861 163 N CB 1.249 39.769 38.487 0.056 0.000 1.303 163 N HN 0.370 nan 8.380 nan 0.000 0.498 164 A N 2.067 125.020 122.820 0.221 0.000 1.997 164 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 164 A C 1.442 179.015 177.584 -0.019 0.000 1.172 164 A CA 1.073 53.167 52.037 0.096 0.000 0.645 164 A CB -1.014 17.990 19.000 0.007 0.000 0.813 164 A HN 0.653 nan 8.150 nan 0.000 0.454 165 I N -3.562 116.946 120.570 -0.103 0.000 5.115 165 I HA -0.167 4.002 4.170 -0.000 0.000 0.126 165 I C -2.176 173.840 176.117 -0.169 0.000 1.316 165 I CA -0.117 61.047 61.300 -0.228 0.000 2.641 165 I CB -2.074 35.829 38.000 -0.161 0.000 2.272 165 I HN 0.276 nan 8.210 nan 0.000 0.321 166 P HA -0.006 nan 4.420 nan 0.000 0.262 166 P C 0.170 177.405 177.300 -0.107 0.000 1.151 166 P CA 0.364 63.371 63.100 -0.155 0.000 0.757 166 P CB 0.860 32.423 31.700 -0.228 0.000 0.754 167 V N 3.473 123.340 119.914 -0.077 0.000 2.732 167 V HA 0.205 4.325 4.120 -0.000 0.000 0.310 167 V C 0.695 176.754 176.094 -0.058 0.000 1.053 167 V CA -0.674 61.586 62.300 -0.066 0.000 0.957 167 V CB 1.342 33.132 31.823 -0.055 0.000 1.018 167 V HN 0.475 nan 8.190 nan 0.000 0.452 168 D N 2.263 122.634 120.400 -0.048 0.000 2.443 168 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 168 D C 0.135 176.388 176.300 -0.078 0.000 1.136 168 D CA 0.399 54.380 54.000 -0.033 0.000 0.879 168 D CB 1.344 42.166 40.800 0.037 0.000 1.195 168 D HN 0.769 nan 8.370 nan 0.000 0.443 169 A N 2.411 125.149 122.820 -0.136 0.000 2.317 169 A HA 0.563 4.882 4.320 -0.000 0.000 0.327 169 A C -0.506 176.877 177.584 -0.333 0.000 1.178 169 A CA -0.623 51.169 52.037 -0.409 0.000 0.817 169 A CB 0.785 19.347 19.000 -0.730 0.000 1.189 169 A HN 0.412 nan 8.150 nan 0.000 0.489 170 I N 3.462 123.758 120.570 -0.455 0.000 2.583 170 I HA 0.208 4.378 4.170 -0.000 0.000 0.276 170 I C -0.485 175.466 176.117 -0.277 0.000 1.089 170 I CA -0.173 60.982 61.300 -0.241 0.000 1.103 170 I CB -0.017 37.882 38.000 -0.167 0.000 1.209 170 I HN 0.636 nan 8.210 nan 0.000 0.484 171 F N 1.709 121.692 119.950 0.054 0.000 2.149 171 F HA 0.003 4.530 4.527 -0.000 0.000 0.294 171 F C 1.972 177.772 175.800 -0.001 0.000 1.095 171 F CA 0.642 58.651 58.000 0.015 0.000 1.276 171 F CB -0.419 38.591 39.000 0.017 0.000 1.023 171 F HN 0.347 nan 8.300 nan 0.000 0.480 172 S N 3.079 118.893 115.700 0.189 0.000 2.784 172 S HA -0.060 4.410 4.470 -0.000 0.000 0.322 172 S C -1.115 173.526 174.600 0.069 0.000 1.234 172 S CA -0.849 57.416 58.200 0.108 0.000 1.064 172 S CB 0.383 63.627 63.200 0.074 0.000 0.787 172 S HN 0.020 nan 8.310 nan 0.000 0.506 173 P HA 0.068 nan 4.420 nan 0.000 0.235 173 P C 0.073 177.407 177.300 0.057 0.000 1.177 173 P CA 0.138 63.270 63.100 0.053 0.000 0.785 173 P CB 0.003 31.734 31.700 0.052 0.000 0.885 174 V N 2.796 122.746 119.914 0.061 0.000 2.529 174 V HA 0.067 4.187 4.120 -0.000 0.000 0.292 174 V C 1.654 177.769 176.094 0.035 0.000 1.028 174 V CA 0.394 62.734 62.300 0.067 0.000 1.074 174 V CB 0.390 32.257 31.823 0.073 0.000 0.958 174 V HN 0.056 nan 8.190 nan 0.000 0.481 175 R N 3.910 124.426 120.500 0.027 0.000 2.468 175 R HA 0.371 4.711 4.340 -0.000 0.000 0.280 175 R C 0.404 176.656 176.300 -0.079 0.000 0.963 175 R CA -0.111 55.968 56.100 -0.034 0.000 1.083 175 R CB 0.090 30.356 30.300 -0.057 0.000 1.200 175 R HN 0.808 nan 8.270 nan 0.000 0.541 176 R N -0.957 119.533 120.500 -0.017 0.000 4.969 176 R HA 0.055 4.395 4.340 -0.000 0.000 0.252 176 R C -2.196 174.173 176.300 0.114 0.000 0.937 176 R CA -0.272 55.813 56.100 -0.024 0.000 1.204 176 R CB 0.284 30.458 30.300 -0.209 0.000 1.269 176 R HN -0.107 nan 8.270 nan 0.000 0.655 177 V N 1.450 121.446 119.914 0.137 0.000 2.891 177 V HA 0.911 5.031 4.120 -0.000 0.000 0.304 177 V C -0.594 175.629 176.094 0.215 0.000 1.171 177 V CA -0.102 62.317 62.300 0.198 0.000 0.943 177 V CB 1.482 33.404 31.823 0.165 0.000 1.037 177 V HN 1.069 nan 8.190 nan 0.000 0.427 178 A N 3.376 126.343 122.820 0.245 0.000 2.525 178 A HA 1.130 5.450 4.320 -0.000 0.000 0.291 178 A C -1.471 176.309 177.584 0.326 0.000 1.268 178 A CA -0.624 51.540 52.037 0.211 0.000 0.712 178 A CB 2.266 21.354 19.000 0.146 0.000 1.320 178 A HN 2.091 nan 8.150 nan 0.000 0.456 179 F N -1.533 118.440 119.950 0.040 0.000 2.922 179 F HA 0.434 4.960 4.527 -0.000 0.000 0.341 179 F C -0.926 174.891 175.800 0.028 0.000 1.140 179 F CA -0.865 57.151 58.000 0.028 0.000 1.203 179 F CB 0.169 39.195 39.000 0.044 0.000 1.491 179 F HN 0.471 nan 8.300 nan 0.000 0.670 180 Q N 2.571 122.440 119.800 0.115 0.000 2.394 180 Q HA 0.454 4.794 4.340 -0.000 0.000 0.248 180 Q C 0.152 176.240 176.000 0.146 0.000 0.992 180 Q CA -0.367 55.466 55.803 0.050 0.000 0.888 180 Q CB 2.498 31.260 28.738 0.039 0.000 1.257 180 Q HN 0.769 nan 8.270 nan 0.000 0.462 181 V N 1.184 121.152 119.914 0.090 0.000 2.909 181 V HA 0.074 4.194 4.120 -0.000 0.000 0.362 181 V C 0.141 176.283 176.094 0.079 0.000 1.356 181 V CA -0.167 62.211 62.300 0.130 0.000 1.195 181 V CB -0.163 31.744 31.823 0.139 0.000 1.256 181 V HN 0.656 nan 8.190 nan 0.000 0.567 182 E N 2.565 122.802 120.200 0.061 0.000 2.516 182 E HA -0.016 4.334 4.350 -0.000 0.000 0.270 182 E C -0.235 176.391 176.600 0.044 0.000 1.130 182 E CA 0.812 57.238 56.400 0.042 0.000 1.023 182 E CB 0.299 30.020 29.700 0.036 0.000 1.004 182 E HN 0.600 nan 8.360 nan 0.000 0.463 183 D N 0.616 121.035 120.400 0.031 0.000 2.469 183 D HA 0.160 4.800 4.640 -0.000 0.000 0.251 183 D C -0.701 175.611 176.300 0.021 0.000 1.173 183 D CA -0.584 53.433 54.000 0.028 0.000 0.882 183 D CB 1.568 42.383 40.800 0.024 0.000 1.129 183 D HN 0.318 nan 8.370 nan 0.000 0.549 184 T N 2.368 116.935 114.554 0.021 0.000 4.487 184 T HA 0.174 4.524 4.350 -0.000 0.000 0.232 184 T C -0.978 173.731 174.700 0.016 0.000 0.941 184 T CA -0.471 61.639 62.100 0.016 0.000 1.315 184 T CB -0.124 68.754 68.868 0.016 0.000 0.851 184 T HN 0.269 nan 8.240 nan 0.000 0.559 185 R N 0.090 120.598 120.500 0.014 0.000 2.912 185 R HA 0.818 5.158 4.340 -0.000 0.000 0.262 185 R C 1.153 177.457 176.300 0.007 0.000 1.057 185 R CA -0.467 55.640 56.100 0.012 0.000 0.981 185 R CB 0.432 30.741 30.300 0.015 0.000 1.201 185 R HN 0.222 nan 8.270 nan 0.000 0.484 186 L N 0.059 121.285 121.223 0.005 0.000 2.425 186 L HA 0.277 4.617 4.340 -0.000 0.000 0.215 186 L C 1.783 178.653 176.870 -0.001 0.000 1.065 186 L CA 1.696 56.537 54.840 0.002 0.000 0.842 186 L CB -1.655 40.405 42.059 0.002 0.000 1.033 186 L HN 0.765 nan 8.230 nan 0.000 0.474 187 G N 0.302 109.102 108.800 -0.001 0.000 3.898 187 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.267 187 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.267 187 G C 0.576 175.471 174.900 -0.009 0.000 0.909 187 G CA 1.181 46.277 45.100 -0.006 0.000 0.790 187 G HN 0.869 nan 8.290 nan 0.000 1.411 188 Q N -0.928 118.865 119.800 -0.012 0.000 2.709 188 Q HA 0.482 4.822 4.340 -0.000 0.000 0.232 188 Q C -0.369 175.624 176.000 -0.011 0.000 0.856 188 Q CA -0.426 55.369 55.803 -0.013 0.000 0.788 188 Q CB 1.978 30.705 28.738 -0.018 0.000 1.386 188 Q HN 0.752 nan 8.270 nan 0.000 0.453 189 R N 1.045 121.541 120.500 -0.007 0.000 1.507 189 R HA -0.111 4.229 4.340 -0.000 0.000 0.404 189 R C -1.286 175.012 176.300 -0.004 0.000 1.291 189 R CA 0.425 56.522 56.100 -0.005 0.000 1.082 189 R CB -0.701 29.595 30.300 -0.007 0.000 3.235 189 R HN 0.628 nan 8.270 nan 0.000 0.491 190 T N 5.092 119.646 114.554 -0.000 0.000 2.561 190 T HA -0.068 4.282 4.350 -0.000 0.000 0.245 190 T C 0.394 175.096 174.700 0.003 0.000 1.071 190 T CA 0.899 63.000 62.100 0.002 0.000 1.368 190 T CB -0.049 68.822 68.868 0.004 0.000 1.061 190 T HN 0.509 nan 8.240 nan 0.000 0.511 191 D N 0.684 121.085 120.400 0.002 0.000 2.712 191 D HA 0.118 4.758 4.640 -0.000 0.000 0.181 191 D C 0.854 177.158 176.300 0.007 0.000 1.434 191 D CA -0.183 53.819 54.000 0.003 0.000 1.446 191 D CB 0.022 40.819 40.800 -0.005 0.000 1.609 191 D HN 0.362 nan 8.370 nan 0.000 0.340 192 L N 2.693 123.915 121.223 -0.001 0.000 2.637 192 L HA -0.096 4.244 4.340 -0.000 0.000 0.323 192 L C 0.208 177.093 176.870 0.024 0.000 1.289 192 L CA 0.668 55.509 54.840 0.001 0.000 0.847 192 L CB -0.084 41.972 42.059 -0.005 0.000 1.070 192 L HN 0.080 nan 8.230 nan 0.000 0.548 193 D N 0.680 121.103 120.400 0.038 0.000 2.268 193 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 193 D C -0.215 176.125 176.300 0.067 0.000 1.008 193 D CA -0.471 53.569 54.000 0.066 0.000 0.939 193 D CB 1.869 42.730 40.800 0.100 0.000 1.170 193 D HN 0.421 nan 8.370 nan 0.000 0.468 194 K N 2.031 122.478 120.400 0.079 0.000 2.606 194 K HA 0.240 4.560 4.320 -0.000 0.000 0.196 194 K C -0.297 176.369 176.600 0.111 0.000 1.048 194 K CA -0.506 55.829 56.287 0.081 0.000 1.017 194 K CB 0.299 32.838 32.500 0.064 0.000 1.413 194 K HN 0.412 nan 8.250 nan 0.000 0.568 195 L N 2.230 123.527 121.223 0.123 0.000 2.506 195 L HA 0.030 4.370 4.340 -0.000 0.000 0.281 195 L C 0.112 177.072 176.870 0.151 0.000 1.228 195 L CA 1.076 56.003 54.840 0.146 0.000 0.850 195 L CB 0.701 42.822 42.059 0.102 0.000 1.110 195 L HN 0.761 nan 8.230 nan 0.000 0.496 196 T N 4.744 119.404 114.554 0.177 0.000 4.293 196 T HA 0.201 4.551 4.350 -0.000 0.000 0.201 196 T C -0.532 174.261 174.700 0.156 0.000 0.848 196 T CA -0.744 61.449 62.100 0.155 0.000 1.494 196 T CB -0.555 68.378 68.868 0.108 0.000 0.788 196 T HN 0.480 nan 8.240 nan 0.000 0.598 197 L N 0.503 121.824 121.223 0.163 0.000 2.467 197 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 197 L C 1.162 178.037 176.870 0.008 0.000 1.205 197 L CA -0.694 54.237 54.840 0.152 0.000 0.828 197 L CB 0.483 42.606 42.059 0.106 0.000 1.101 197 L HN 0.303 nan 8.230 nan 0.000 0.479 198 R N 1.034 121.497 120.500 -0.061 0.000 2.373 198 R HA 0.297 4.636 4.340 -0.000 0.000 0.221 198 R C -0.223 175.887 176.300 -0.317 0.000 0.893 198 R CA -0.563 55.350 56.100 -0.311 0.000 1.049 198 R CB 0.134 30.233 30.300 -0.336 0.000 1.119 198 R HN 0.599 nan 8.270 nan 0.000 0.535 199 I N 2.139 122.683 120.570 -0.044 0.000 3.704 199 I HA -0.306 3.864 4.170 -0.000 0.000 0.126 199 I C 0.649 176.801 176.117 0.058 0.000 1.017 199 I CA 0.689 62.036 61.300 0.078 0.000 2.740 199 I CB -0.815 37.313 38.000 0.213 0.000 1.302 199 I HN 0.276 nan 8.210 nan 0.000 0.342 200 W N 3.968 125.193 121.300 -0.125 0.000 1.557 200 W HA 0.061 4.721 4.660 -0.000 0.000 0.365 200 W C 1.249 177.706 176.519 -0.103 0.000 1.744 200 W CA 0.496 57.709 57.345 -0.221 0.000 1.955 200 W CB -0.086 29.210 29.460 -0.273 0.000 1.506 200 W HN 0.357 nan 8.180 nan 0.000 0.816 201 T N 2.860 117.627 114.554 0.355 0.000 2.770 201 T HA -0.180 4.170 4.350 -0.000 0.000 0.308 201 T C -0.800 173.986 174.700 0.142 0.000 1.027 201 T CA 0.759 62.970 62.100 0.185 0.000 1.144 201 T CB -0.090 68.775 68.868 -0.004 0.000 1.087 201 T HN 0.138 nan 8.240 nan 0.000 0.484 202 D N -0.409 120.079 120.400 0.147 0.000 2.581 202 D HA 0.534 5.174 4.640 -0.000 0.000 0.232 202 D C 1.104 177.456 176.300 0.086 0.000 1.143 202 D CA -0.296 53.772 54.000 0.112 0.000 0.881 202 D CB 1.076 41.955 40.800 0.131 0.000 1.500 202 D HN 0.480 nan 8.370 nan 0.000 0.458 203 G N 0.089 108.926 108.800 0.062 0.000 2.770 203 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 203 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 203 G C 1.162 176.099 174.900 0.061 0.000 1.357 203 G CA 1.544 46.672 45.100 0.048 0.000 0.837 203 G HN 0.489 nan 8.290 nan 0.000 0.610 204 S N -0.641 115.093 115.700 0.055 0.000 2.620 204 S HA 0.197 4.667 4.470 -0.000 0.000 0.234 204 S C 1.503 176.144 174.600 0.068 0.000 1.064 204 S CA 0.669 58.907 58.200 0.063 0.000 0.920 204 S CB -0.955 62.275 63.200 0.051 0.000 0.826 204 S HN 1.011 nan 8.310 nan 0.000 0.557 205 V N 2.208 122.157 119.914 0.058 0.000 3.625 205 V HA 0.421 4.541 4.120 -0.000 0.000 0.302 205 V C -0.094 176.050 176.094 0.083 0.000 1.112 205 V CA -0.174 62.164 62.300 0.063 0.000 1.173 205 V CB -0.208 31.647 31.823 0.054 0.000 1.096 205 V HN 0.481 nan 8.190 nan 0.000 0.486 206 T N 3.586 118.189 114.554 0.082 0.000 2.867 206 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 206 T C -1.919 172.867 174.700 0.142 0.000 1.000 206 T CA -0.978 61.184 62.100 0.104 0.000 1.042 206 T CB 1.468 70.382 68.868 0.076 0.000 0.973 206 T HN 0.641 nan 8.240 nan 0.000 0.465 207 P HA -0.140 nan 4.420 nan 0.000 0.216 207 P C 1.642 179.120 177.300 0.296 0.000 1.157 207 P CA 0.490 63.807 63.100 0.362 0.000 0.880 207 P CB 0.060 32.070 31.700 0.517 0.000 0.791 208 L N -0.183 121.115 121.223 0.125 0.000 2.261 208 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 208 L C 1.778 178.609 176.870 -0.065 0.000 1.114 208 L CA 1.866 56.584 54.840 -0.204 0.000 0.777 208 L CB -1.097 40.846 42.059 -0.193 0.000 0.910 208 L HN 0.026 nan 8.230 nan 0.000 0.440 209 E N -0.677 119.536 120.200 0.021 0.000 2.075 209 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 209 E C 2.176 178.803 176.600 0.046 0.000 0.969 209 E CA 0.759 57.175 56.400 0.027 0.000 0.815 209 E CB -0.308 29.415 29.700 0.038 0.000 0.776 209 E HN 0.576 nan 8.360 nan 0.000 0.457 210 A N 2.388 125.259 122.820 0.085 0.000 1.834 210 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 210 A C 2.308 179.947 177.584 0.091 0.000 1.203 210 A CA 1.627 53.722 52.037 0.097 0.000 0.621 210 A CB -0.995 18.087 19.000 0.138 0.000 0.841 210 A HN 0.267 nan 8.150 nan 0.000 0.446 211 L N 0.381 121.681 121.223 0.129 0.000 2.151 211 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 211 L C 1.658 178.545 176.870 0.028 0.000 1.084 211 L CA 2.800 57.703 54.840 0.106 0.000 0.764 211 L CB -0.966 41.153 42.059 0.100 0.000 0.891 211 L HN 0.545 nan 8.230 nan 0.000 0.435 212 N N -1.338 117.365 118.700 0.005 0.000 2.178 212 N HA -0.137 4.602 4.740 -0.000 0.000 0.189 212 N C 1.809 177.319 175.510 0.000 0.000 1.048 212 N CA 1.101 54.145 53.050 -0.010 0.000 0.855 212 N CB -0.221 38.257 38.487 -0.015 0.000 1.028 212 N HN 0.399 nan 8.380 nan 0.000 0.441 213 Q N 0.382 120.190 119.800 0.012 0.000 2.156 213 Q HA -0.269 4.071 4.340 -0.000 0.000 0.211 213 Q C 1.951 177.964 176.000 0.022 0.000 0.995 213 Q CA 1.912 57.724 55.803 0.016 0.000 0.877 213 Q CB -0.175 28.578 28.738 0.025 0.000 0.920 213 Q HN 0.434 nan 8.270 nan 0.000 0.416 214 A N 0.041 122.881 122.820 0.032 0.000 1.841 214 A HA -0.211 4.108 4.320 -0.000 0.000 0.216 214 A C 2.226 179.823 177.584 0.022 0.000 1.199 214 A CA 2.061 54.121 52.037 0.038 0.000 0.621 214 A CB -1.414 17.614 19.000 0.046 0.000 0.835 214 A HN 0.464 nan 8.150 nan 0.000 0.445 215 V N -2.091 117.822 119.914 -0.002 0.000 2.660 215 V HA -0.156 3.964 4.120 -0.000 0.000 0.257 215 V C 2.335 178.417 176.094 -0.021 0.000 1.088 215 V CA 2.094 64.378 62.300 -0.026 0.000 1.106 215 V CB -1.679 30.108 31.823 -0.061 0.000 0.686 215 V HN 0.623 nan 8.190 nan 0.000 0.481 216 A N 1.501 124.314 122.820 -0.013 0.000 1.832 216 A HA 0.001 4.320 4.320 -0.000 0.000 0.214 216 A C 2.184 179.757 177.584 -0.019 0.000 1.204 216 A CA 1.941 53.964 52.037 -0.023 0.000 0.606 216 A CB -0.632 18.355 19.000 -0.020 0.000 0.849 216 A HN 0.471 nan 8.150 nan 0.000 0.445 217 I N -0.017 120.565 120.570 0.020 0.000 2.151 217 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 217 I C 2.428 178.647 176.117 0.171 0.000 1.080 217 I CA 1.466 62.807 61.300 0.067 0.000 1.339 217 I CB -1.767 36.341 38.000 0.179 0.000 1.039 217 I HN 0.352 nan 8.210 nan 0.000 0.409 218 L N 1.057 122.373 121.223 0.155 0.000 2.127 218 L HA -0.174 4.165 4.340 -0.000 0.000 0.211 218 L C 2.371 179.290 176.870 0.081 0.000 1.089 218 L CA 1.840 56.768 54.840 0.146 0.000 0.757 218 L CB -0.756 41.336 42.059 0.056 0.000 0.899 218 L HN 0.191 nan 8.230 nan 0.000 0.434 219 K N -0.832 119.572 120.400 0.007 0.000 2.137 219 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 219 K C 1.995 178.539 176.600 -0.093 0.000 1.052 219 K CA 1.082 57.346 56.287 -0.038 0.000 0.961 219 K CB -0.037 32.431 32.500 -0.055 0.000 0.741 219 K HN 0.414 nan 8.250 nan 0.000 0.452 220 E N 0.491 120.599 120.200 -0.153 0.000 2.077 220 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 220 E C 1.875 178.136 176.600 -0.565 0.000 0.989 220 E CA 1.109 57.309 56.400 -0.334 0.000 0.800 220 E CB 0.184 29.675 29.700 -0.348 0.000 0.746 220 E HN 0.365 nan 8.360 nan 0.000 0.452 221 H N -0.011 118.952 119.070 -0.178 0.000 2.307 221 H HA -0.093 4.463 4.556 -0.000 0.000 0.303 221 H C 2.292 177.664 175.328 0.075 0.000 1.073 221 H CA 0.835 56.857 56.048 -0.043 0.000 1.338 221 H CB -0.296 29.601 29.762 0.226 0.000 1.389 221 H HN 0.192 nan 8.280 nan 0.000 0.503 222 L N 1.834 123.212 121.223 0.259 0.000 2.085 222 L HA -0.274 4.066 4.340 -0.000 0.000 0.218 222 L C 1.938 178.988 176.870 0.301 0.000 1.080 222 L CA 1.445 56.445 54.840 0.266 0.000 0.776 222 L CB -1.095 40.995 42.059 0.051 0.000 0.891 222 L HN 0.354 nan 8.230 nan 0.000 0.437 223 N N -0.631 118.088 118.700 0.031 0.000 2.021 223 N HA -0.274 4.465 4.740 -0.000 0.000 0.198 223 N C 1.737 177.306 175.510 0.098 0.000 1.041 223 N CA 1.667 54.703 53.050 -0.024 0.000 0.862 223 N CB -0.645 37.713 38.487 -0.215 0.000 1.048 223 N HN 0.324 nan 8.380 nan 0.000 0.427 224 Y N 0.578 120.948 120.300 0.116 0.000 2.205 224 Y HA -0.217 4.332 4.550 -0.000 0.000 0.277 224 Y C 1.148 177.027 175.900 -0.034 0.000 1.251 224 Y CA 0.750 58.841 58.100 -0.014 0.000 1.154 224 Y CB -1.399 36.982 38.460 -0.132 0.000 0.949 224 Y HN 0.024 nan 8.280 nan 0.000 0.524 225 F N -0.419 119.623 119.950 0.153 0.000 2.727 225 F HA 0.313 4.839 4.527 -0.000 0.000 0.349 225 F C 1.241 177.075 175.800 0.057 0.000 1.172 225 F CA -0.056 57.997 58.000 0.089 0.000 1.355 225 F CB -1.012 38.024 39.000 0.061 0.000 1.546 225 F HN 0.013 nan 8.300 nan 0.000 0.596 226 A N 0.605 123.534 122.820 0.182 0.000 2.070 226 A HA 0.154 4.474 4.320 -0.000 0.000 0.221 226 A C 0.633 178.267 177.584 0.083 0.000 1.603 226 A CA -0.032 52.074 52.037 0.115 0.000 0.639 226 A CB -0.238 18.814 19.000 0.086 0.000 1.235 226 A HN 0.402 nan 8.150 nan 0.000 0.518 227 N N 1.503 120.241 118.700 0.063 0.000 2.469 227 N HA 0.478 5.218 4.740 -0.000 0.000 0.253 227 N C -2.739 172.792 175.510 0.035 0.000 0.970 227 N CA -1.138 51.939 53.050 0.044 0.000 0.940 227 N CB 1.153 39.659 38.487 0.033 0.000 1.128 227 N HN 0.428 nan 8.380 nan 0.000 0.503 228 P HA 0.347 nan 4.420 nan 0.000 0.290 228 P C -0.885 176.425 177.300 0.017 0.000 1.275 228 P CA -0.361 62.754 63.100 0.026 0.000 0.841 228 P CB 2.012 33.734 31.700 0.037 0.000 1.042 229 E N 0.000 120.205 120.200 0.009 0.000 2.725 229 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 229 E CA 0.000 56.404 56.400 0.006 0.000 0.976 229 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440