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 2ijc_1_E DATA FIRST_RESID 3 DATA SEQUENCE TRLEWAKASP DAYAAXLGLE KALAKAGLER PLIELVYLRT SQINGCAYCV DATA SEQUENCE NXHANDARKA GETEQRLQAL CVWQETPYFT PRERAALAWT EQLARLSQGA DATA SEQUENCE LPHGLLDELR EHFDDKEIAE LTLAVSAINA WNRFGVGXGX QP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.716 174.700 0.026 0.000 1.109 3 T CA 0.000 62.103 62.100 0.006 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 R N 1.311 121.837 120.500 0.043 0.000 2.240 4 R HA 0.282 4.624 4.340 0.003 0.000 0.203 4 R C 0.059 176.393 176.300 0.057 0.000 1.011 4 R CA 0.226 56.352 56.100 0.042 0.000 1.007 4 R CB 0.201 30.525 30.300 0.040 0.000 0.911 4 R HN 0.274 nan 8.270 nan 0.000 0.468 5 L N 0.925 122.201 121.223 0.090 0.000 2.580 5 L HA 0.254 4.596 4.340 0.003 0.000 0.266 5 L C -1.378 175.585 176.870 0.155 0.000 0.955 5 L CA -0.639 54.271 54.840 0.117 0.000 0.886 5 L CB 2.066 44.209 42.059 0.140 0.000 1.263 5 L HN -0.051 nan 8.230 nan 0.000 0.406 6 E N 5.943 126.186 120.200 0.073 0.000 1.802 6 E HA 0.039 4.391 4.350 0.003 0.000 0.265 6 E C 0.283 176.869 176.600 -0.024 0.000 1.168 6 E CA -0.003 56.384 56.400 -0.021 0.000 1.033 6 E CB 0.179 29.833 29.700 -0.078 0.000 1.095 6 E HN 0.724 nan 8.360 nan 0.000 0.436 7 W N 1.642 122.947 121.300 0.008 0.000 2.518 7 W HA 0.004 4.665 4.660 0.002 0.000 0.273 7 W C 1.260 177.777 176.519 -0.003 0.000 1.247 7 W CA 0.732 58.106 57.345 0.049 0.000 1.288 7 W CB -0.547 29.014 29.460 0.168 0.000 1.107 7 W HN 0.351 nan 8.180 nan 0.000 0.586 8 A N 1.947 124.225 122.820 -0.903 0.000 1.940 8 A HA -0.203 4.119 4.320 0.003 0.000 0.219 8 A C 2.144 179.509 177.584 -0.365 0.000 1.176 8 A CA 2.152 53.685 52.037 -0.841 0.000 0.631 8 A CB -0.682 17.518 19.000 -1.335 0.000 0.814 8 A HN 0.336 nan 8.150 nan 0.000 0.446 9 K N -0.512 119.719 120.400 -0.283 0.000 2.062 9 K HA 0.076 4.398 4.320 0.003 0.000 0.205 9 K C 2.330 178.901 176.600 -0.049 0.000 1.051 9 K CA 0.923 57.121 56.287 -0.148 0.000 0.941 9 K CB -0.265 32.158 32.500 -0.128 0.000 0.719 9 K HN 0.420 nan 8.250 nan 0.000 0.440 10 A N 0.545 123.366 122.820 0.002 0.000 1.902 10 A HA -0.078 4.243 4.320 0.003 0.000 0.217 10 A C 1.393 179.027 177.584 0.083 0.000 1.181 10 A CA 1.465 53.539 52.037 0.062 0.000 0.623 10 A CB -0.046 19.026 19.000 0.119 0.000 0.818 10 A HN 0.174 nan 8.150 nan 0.000 0.443 11 S N -0.980 114.792 115.700 0.120 0.000 2.389 11 S HA 0.497 4.969 4.470 0.003 0.000 0.201 11 S C -2.385 172.297 174.600 0.136 0.000 1.422 11 S CA -1.229 57.056 58.200 0.141 0.000 1.216 11 S CB 0.947 64.270 63.200 0.206 0.000 1.130 11 S HN 0.060 nan 8.310 nan 0.000 0.465 12 P HA -0.060 nan 4.420 nan 0.000 0.221 12 P C 0.862 178.248 177.300 0.144 0.000 1.145 12 P CA 0.824 63.980 63.100 0.093 0.000 0.795 12 P CB 0.191 31.921 31.700 0.050 0.000 0.775 13 D N -0.686 119.785 120.400 0.119 0.000 2.117 13 D HA -0.093 4.549 4.640 0.003 0.000 0.198 13 D C 1.989 178.365 176.300 0.127 0.000 0.982 13 D CA 1.397 55.459 54.000 0.104 0.000 0.828 13 D CB -0.405 40.444 40.800 0.081 0.000 0.967 13 D HN 0.058 nan 8.370 nan 0.000 0.464 14 A N 0.440 123.372 122.820 0.186 0.000 1.877 14 A HA -0.224 4.097 4.320 0.003 0.000 0.216 14 A C 2.182 179.931 177.584 0.276 0.000 1.186 14 A CA 1.222 53.401 52.037 0.237 0.000 0.620 14 A CB -1.050 18.165 19.000 0.358 0.000 0.822 14 A HN 0.312 nan 8.150 nan 0.000 0.443 15 Y N 0.734 121.138 120.300 0.173 0.000 2.181 15 Y HA -0.087 4.466 4.550 0.005 0.000 0.288 15 Y C 2.629 178.576 175.900 0.079 0.000 1.146 15 Y CA 1.127 59.277 58.100 0.084 0.000 1.164 15 Y CB -0.600 37.756 38.460 -0.173 0.000 0.982 15 Y HN 0.311 nan 8.280 nan 0.000 0.515 16 A N 1.175 124.001 122.820 0.010 0.000 1.883 16 A HA 0.039 4.361 4.320 0.003 0.000 0.217 16 A C 1.850 179.390 177.584 -0.072 0.000 1.186 16 A CA 1.145 53.143 52.037 -0.064 0.000 0.624 16 A CB -1.606 17.410 19.000 0.026 0.000 0.822 16 A HN 0.552 nan 8.150 nan 0.000 0.444 20 G N 0.792 109.587 108.800 -0.009 0.000 2.448 20 G HA2 -0.159 3.803 3.960 0.003 0.000 0.219 20 G HA3 -0.159 3.803 3.960 0.003 0.000 0.219 20 G C 1.322 176.245 174.900 0.039 0.000 1.127 20 G CA 0.746 45.852 45.100 0.010 0.000 0.766 20 G HN 0.185 nan 8.290 nan 0.000 0.552 21 L N 0.143 121.396 121.223 0.050 0.000 2.017 21 L HA -0.051 4.291 4.340 0.003 0.000 0.208 21 L C 2.904 179.869 176.870 0.159 0.000 1.073 21 L CA 1.089 55.983 54.840 0.089 0.000 0.745 21 L CB -0.419 41.681 42.059 0.069 0.000 0.894 21 L HN 0.134 nan 8.230 nan 0.000 0.432 22 E N 0.701 121.042 120.200 0.235 0.000 2.110 22 E HA -0.186 4.166 4.350 0.003 0.000 0.193 22 E C 2.114 178.781 176.600 0.112 0.000 0.988 22 E CA 1.082 57.614 56.400 0.220 0.000 0.804 22 E CB -0.132 29.728 29.700 0.267 0.000 0.745 22 E HN 0.493 nan 8.360 nan 0.000 0.458 23 K N 0.732 121.183 120.400 0.084 0.000 2.026 23 K HA -0.074 4.248 4.320 0.003 0.000 0.208 23 K C 2.214 178.840 176.600 0.044 0.000 1.048 23 K CA 1.301 57.618 56.287 0.049 0.000 0.929 23 K CB -0.179 32.341 32.500 0.033 0.000 0.713 23 K HN 0.050 nan 8.250 nan 0.000 0.439 24 A N 1.653 124.503 122.820 0.050 0.000 1.902 24 A HA -0.144 4.178 4.320 0.003 0.000 0.217 24 A C 2.119 179.732 177.584 0.047 0.000 1.181 24 A CA 1.509 53.572 52.037 0.043 0.000 0.623 24 A CB -0.532 18.493 19.000 0.042 0.000 0.818 24 A HN 0.271 nan 8.150 nan 0.000 0.443 25 L N -1.587 119.675 121.223 0.065 0.000 2.156 25 L HA 0.248 4.590 4.340 0.003 0.000 0.208 25 L C 2.372 179.260 176.870 0.029 0.000 1.095 25 L CA 1.443 56.316 54.840 0.055 0.000 0.770 25 L CB -1.860 40.248 42.059 0.082 0.000 0.914 25 L HN 0.193 nan 8.230 nan 0.000 0.439 26 A N 0.497 123.333 122.820 0.027 0.000 1.958 26 A HA -0.242 4.080 4.320 0.003 0.000 0.221 26 A C 2.302 179.893 177.584 0.012 0.000 1.178 26 A CA 2.139 54.183 52.037 0.012 0.000 0.642 26 A CB -0.650 18.358 19.000 0.014 0.000 0.816 26 A HN 0.580 nan 8.150 nan 0.000 0.453 27 K N -0.484 119.927 120.400 0.018 0.000 2.459 27 K HA 0.286 4.608 4.320 0.003 0.000 0.193 27 K C 0.763 177.374 176.600 0.017 0.000 1.030 27 K CA 0.233 56.530 56.287 0.017 0.000 1.026 27 K CB -0.134 32.377 32.500 0.018 0.000 0.809 27 K HN 0.496 nan 8.250 nan 0.000 0.504 28 A N 0.405 123.237 122.820 0.020 0.000 2.386 28 A HA 0.311 4.633 4.320 0.003 0.000 0.248 28 A C 1.389 178.986 177.584 0.022 0.000 1.082 28 A CA 0.230 52.280 52.037 0.022 0.000 0.789 28 A CB 0.412 19.427 19.000 0.025 0.000 1.025 28 A HN 0.310 nan 8.150 nan 0.000 0.490 29 G N 0.280 109.096 108.800 0.026 0.000 2.421 29 G HA2 0.109 4.070 3.960 0.003 0.000 0.217 29 G HA3 0.109 4.070 3.960 0.003 0.000 0.217 29 G C 0.675 175.598 174.900 0.039 0.000 1.143 29 G CA 0.437 45.555 45.100 0.030 0.000 0.784 29 G HN 0.621 nan 8.290 nan 0.000 0.541 30 L N 1.683 122.934 121.223 0.047 0.000 2.525 30 L HA 0.206 4.548 4.340 0.003 0.000 0.278 30 L C -0.183 176.715 176.870 0.047 0.000 1.218 30 L CA -0.554 54.325 54.840 0.065 0.000 0.878 30 L CB 0.431 42.520 42.059 0.051 0.000 1.127 30 L HN 0.195 nan 8.230 nan 0.000 0.492 31 E N 3.486 123.721 120.200 0.059 0.000 2.415 31 E HA 0.003 4.355 4.350 0.003 0.000 0.263 31 E C 0.855 177.468 176.600 0.021 0.000 0.995 31 E CA 0.037 56.460 56.400 0.038 0.000 0.915 31 E CB 0.347 30.074 29.700 0.045 0.000 0.951 31 E HN 0.391 nan 8.360 nan 0.000 0.449 32 R N 4.991 125.492 120.500 0.002 0.000 2.096 32 R HA -0.139 4.202 4.340 0.003 0.000 0.240 32 R C -0.900 175.391 176.300 -0.015 0.000 1.139 32 R CA 1.840 57.928 56.100 -0.021 0.000 0.952 32 R CB -1.307 28.976 30.300 -0.028 0.000 0.854 32 R HN 0.507 nan 8.270 nan 0.000 0.436 33 P HA -0.112 nan 4.420 nan 0.000 0.218 33 P C 1.264 178.586 177.300 0.036 0.000 1.149 33 P CA 0.936 64.049 63.100 0.020 0.000 0.817 33 P CB -0.081 31.636 31.700 0.028 0.000 0.785 34 L N -1.040 120.208 121.223 0.042 0.000 2.056 34 L HA -0.112 4.229 4.340 0.003 0.000 0.207 34 L C 2.202 179.089 176.870 0.030 0.000 1.078 34 L CA 1.594 56.464 54.840 0.050 0.000 0.749 34 L CB -0.659 41.450 42.059 0.083 0.000 0.901 34 L HN -0.166 nan 8.230 nan 0.000 0.433 35 I N -0.415 120.160 120.570 0.008 0.000 2.226 35 I HA -0.230 3.942 4.170 0.003 0.000 0.245 35 I C 2.388 178.488 176.117 -0.029 0.000 1.100 35 I CA 0.925 62.215 61.300 -0.016 0.000 1.374 35 I CB -0.454 37.485 38.000 -0.102 0.000 1.057 35 I HN 0.304 nan 8.210 nan 0.000 0.413 36 E N 0.825 121.000 120.200 -0.041 0.000 2.110 36 E HA -0.176 4.176 4.350 0.003 0.000 0.193 36 E C 2.348 178.994 176.600 0.077 0.000 0.988 36 E CA 1.140 57.544 56.400 0.006 0.000 0.804 36 E CB -0.275 29.442 29.700 0.029 0.000 0.745 36 E HN 0.527 nan 8.360 nan 0.000 0.458 37 L N 0.346 121.603 121.223 0.057 0.000 2.027 37 L HA -0.150 4.192 4.340 0.003 0.000 0.206 37 L C 2.593 179.470 176.870 0.011 0.000 1.074 37 L CA 0.731 55.593 54.840 0.037 0.000 0.745 37 L CB -0.608 41.454 42.059 0.006 0.000 0.898 37 L HN -0.022 nan 8.230 nan 0.000 0.433 38 V N -0.913 119.018 119.914 0.027 0.000 2.282 38 V HA -0.346 3.776 4.120 0.003 0.000 0.249 38 V C 2.291 178.434 176.094 0.081 0.000 1.057 38 V CA 1.989 64.315 62.300 0.043 0.000 1.032 38 V CB -0.704 31.175 31.823 0.094 0.000 0.645 38 V HN 0.294 nan 8.190 nan 0.000 0.447 39 Y N -0.877 119.355 120.300 -0.114 0.000 2.163 39 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 39 Y C 2.148 177.957 175.900 -0.153 0.000 1.136 39 Y CA 1.332 59.299 58.100 -0.223 0.000 1.147 39 Y CB -0.619 37.540 38.460 -0.502 0.000 0.987 39 Y HN 0.159 nan 8.280 nan 0.000 0.509 40 L N 0.324 121.610 121.223 0.106 0.000 1.994 40 L HA -0.199 4.143 4.340 0.003 0.000 0.208 40 L C 2.501 179.408 176.870 0.061 0.000 1.071 40 L CA 1.912 56.815 54.840 0.105 0.000 0.745 40 L CB -0.736 41.396 42.059 0.122 0.000 0.892 40 L HN 0.041 nan 8.230 nan 0.000 0.431 41 R N -0.995 119.525 120.500 0.034 0.000 2.096 41 R HA -0.122 4.220 4.340 0.003 0.000 0.235 41 R C 2.095 178.406 176.300 0.018 0.000 1.127 41 R CA 2.128 58.245 56.100 0.028 0.000 0.968 41 R CB -0.910 29.383 30.300 -0.012 0.000 0.861 41 R HN 0.450 nan 8.270 nan 0.000 0.440 42 T N -0.346 114.196 114.554 -0.019 0.000 2.821 42 T HA -0.062 4.289 4.350 0.003 0.000 0.267 42 T C 1.784 176.472 174.700 -0.019 0.000 1.046 42 T CA 1.676 63.751 62.100 -0.042 0.000 1.139 42 T CB -0.193 68.610 68.868 -0.108 0.000 0.871 42 T HN 0.280 nan 8.240 nan 0.000 0.454 43 S N 1.435 117.133 115.700 -0.003 0.000 2.383 43 S HA -0.097 4.375 4.470 0.003 0.000 0.227 43 S C 2.132 176.764 174.600 0.053 0.000 1.026 43 S CA 0.766 58.989 58.200 0.039 0.000 0.981 43 S CB -0.282 62.968 63.200 0.083 0.000 0.818 43 S HN 0.523 nan 8.310 nan 0.000 0.472 44 Q N 0.887 120.720 119.800 0.054 0.000 1.975 44 Q HA -0.091 4.250 4.340 0.003 0.000 0.205 44 Q C 2.178 178.204 176.000 0.043 0.000 0.990 44 Q CA 1.667 57.504 55.803 0.056 0.000 0.845 44 Q CB -0.442 28.336 28.738 0.066 0.000 0.913 44 Q HN 0.488 nan 8.270 nan 0.000 0.420 45 I N 1.084 121.676 120.570 0.036 0.000 2.194 45 I HA -0.306 3.866 4.170 0.003 0.000 0.246 45 I C 1.548 177.673 176.117 0.013 0.000 1.093 45 I CA 0.950 62.264 61.300 0.023 0.000 1.355 45 I CB -0.310 37.700 38.000 0.016 0.000 1.046 45 I HN 0.242 nan 8.210 nan 0.000 0.413 46 N N 0.689 119.396 118.700 0.012 0.000 2.398 46 N HA 0.037 4.779 4.740 0.003 0.000 0.188 46 N C 1.177 176.701 175.510 0.024 0.000 1.122 46 N CA 0.990 54.045 53.050 0.008 0.000 0.866 46 N CB 0.475 38.963 38.487 0.002 0.000 0.970 46 N HN 0.459 nan 8.380 nan 0.000 0.462 47 G N 0.898 109.720 108.800 0.036 0.000 2.198 47 G HA2 -0.273 3.689 3.960 0.003 0.000 0.257 47 G HA3 -0.273 3.689 3.960 0.003 0.000 0.257 47 G C 0.037 174.977 174.900 0.066 0.000 1.042 47 G CA 0.280 45.407 45.100 0.045 0.000 0.791 47 G HN 0.468 nan 8.290 nan 0.000 0.502 48 C N 1.040 120.392 119.300 0.086 0.000 2.203 48 C HA 0.756 5.218 4.460 0.003 0.000 0.325 48 C C 1.929 177.006 174.990 0.144 0.000 1.156 48 C CA 0.340 59.436 59.018 0.130 0.000 1.597 48 C CB -0.393 27.445 27.740 0.164 0.000 2.148 48 C HN 1.082 nan 8.230 nan 0.000 0.472 49 A N 4.310 127.214 122.820 0.141 0.000 1.968 49 A HA -0.073 4.249 4.320 0.003 0.000 0.217 49 A C 1.763 179.435 177.584 0.146 0.000 1.169 49 A CA 1.328 53.438 52.037 0.122 0.000 0.638 49 A CB -0.792 18.270 19.000 0.103 0.000 0.812 49 A HN 1.009 nan 8.150 nan 0.000 0.446 50 Y N 0.448 120.796 120.300 0.079 0.000 2.053 50 Y HA -0.360 4.190 4.550 -0.001 0.000 0.277 50 Y C 2.609 178.561 175.900 0.087 0.000 1.159 50 Y CA 1.896 60.044 58.100 0.080 0.000 1.125 50 Y CB -0.979 37.545 38.460 0.106 0.000 0.969 50 Y HN 0.368 nan 8.280 nan 0.000 0.492 51 C N -1.104 118.265 119.300 0.115 0.000 2.425 51 C HA -0.131 4.330 4.460 0.003 0.000 0.277 51 C C 2.883 177.960 174.990 0.146 0.000 1.280 51 C CA 0.922 60.016 59.018 0.126 0.000 1.744 51 C CB -1.285 26.622 27.740 0.278 0.000 1.989 51 C HN 0.530 nan 8.230 nan 0.000 0.491 52 V N 1.310 121.288 119.914 0.107 0.000 2.255 52 V HA -0.169 3.953 4.120 0.003 0.000 0.247 52 V C 1.317 177.433 176.094 0.037 0.000 1.051 52 V CA 1.865 64.221 62.300 0.092 0.000 1.018 52 V CB -0.776 31.094 31.823 0.078 0.000 0.641 52 V HN 0.643 nan 8.190 nan 0.000 0.445 56 A N 1.837 124.705 122.820 0.080 0.000 1.902 56 A HA -0.187 4.134 4.320 0.003 0.000 0.217 56 A C 2.089 179.679 177.584 0.010 0.000 1.181 56 A CA 2.000 54.067 52.037 0.051 0.000 0.623 56 A CB -0.284 18.741 19.000 0.042 0.000 0.818 56 A HN 0.245 nan 8.150 nan 0.000 0.443 57 N N 0.573 119.254 118.700 -0.032 0.000 2.058 57 N HA -0.125 4.617 4.740 0.003 0.000 0.191 57 N C 1.256 176.735 175.510 -0.053 0.000 1.037 57 N CA 1.585 54.605 53.050 -0.051 0.000 0.848 57 N CB -0.589 37.849 38.487 -0.082 0.000 1.021 57 N HN 0.411 nan 8.380 nan 0.000 0.422 58 D N 0.800 121.154 120.400 -0.077 0.000 2.116 58 D HA -0.108 4.534 4.640 0.003 0.000 0.193 58 D C 1.782 178.070 176.300 -0.020 0.000 0.998 58 D CA 1.373 55.337 54.000 -0.061 0.000 0.836 58 D CB -0.401 40.352 40.800 -0.079 0.000 0.951 58 D HN 0.266 nan 8.370 nan 0.000 0.449 59 A N 1.144 123.970 122.820 0.009 0.000 1.902 59 A HA -0.221 4.100 4.320 0.003 0.000 0.217 59 A C 2.146 179.736 177.584 0.010 0.000 1.181 59 A CA 2.167 54.218 52.037 0.023 0.000 0.623 59 A CB -0.522 18.510 19.000 0.054 0.000 0.818 59 A HN 0.369 nan 8.150 nan 0.000 0.443 60 R N 0.400 120.902 120.500 0.003 0.000 2.057 60 R HA -0.041 4.301 4.340 0.003 0.000 0.229 60 R C 1.476 177.769 176.300 -0.012 0.000 1.136 60 R CA 1.461 57.559 56.100 -0.004 0.000 0.952 60 R CB -0.584 29.713 30.300 -0.004 0.000 0.848 60 R HN 0.270 nan 8.270 nan 0.000 0.430 61 K N 0.909 121.298 120.400 -0.018 0.000 2.307 61 K HA 0.072 4.394 4.320 0.003 0.000 0.219 61 K C -0.542 176.046 176.600 -0.020 0.000 1.220 61 K CA 0.715 56.989 56.287 -0.021 0.000 1.208 61 K CB -0.065 32.417 32.500 -0.029 0.000 1.270 61 K HN 0.542 nan 8.250 nan 0.000 0.225 62 A N 1.616 124.427 122.820 -0.015 0.000 2.385 62 A HA 0.281 4.603 4.320 0.003 0.000 0.214 62 A C 0.391 177.969 177.584 -0.010 0.000 2.805 62 A CA -0.006 52.023 52.037 -0.013 0.000 1.499 62 A CB -0.486 18.507 19.000 -0.013 0.000 0.442 62 A HN 0.955 nan 8.150 nan 0.000 0.525 63 G N -0.917 107.877 108.800 -0.011 0.000 2.655 63 G HA2 0.512 4.474 3.960 0.003 0.000 0.680 63 G HA3 0.512 4.474 3.960 0.003 0.000 0.680 63 G C -0.223 174.671 174.900 -0.009 0.000 1.302 63 G CA 0.431 45.524 45.100 -0.013 0.000 0.872 63 G HN 2.147 nan 8.290 nan 0.000 0.540 64 E N -2.283 117.907 120.200 -0.016 0.000 7.675 64 E HA 0.201 4.552 4.350 0.003 0.000 0.453 64 E C -0.572 176.016 176.600 -0.021 0.000 0.495 64 E CA 1.309 57.701 56.400 -0.013 0.000 0.930 64 E CB -0.879 28.828 29.700 0.012 0.000 0.967 64 E HN 1.445 nan 8.360 nan 0.000 0.262 65 T N 3.765 118.297 114.554 -0.038 0.000 2.881 65 T HA 0.290 4.641 4.350 0.003 0.000 0.290 65 T C 0.493 175.150 174.700 -0.071 0.000 1.000 65 T CA -0.570 61.488 62.100 -0.070 0.000 0.978 65 T CB 1.237 70.040 68.868 -0.108 0.000 0.997 65 T HN 0.403 nan 8.240 nan 0.000 0.443 66 E N 1.894 122.055 120.200 -0.065 0.000 2.171 66 E HA -0.188 4.163 4.350 0.003 0.000 0.197 66 E C 1.794 178.352 176.600 -0.071 0.000 0.997 66 E CA 1.254 57.625 56.400 -0.048 0.000 0.810 66 E CB 0.116 29.791 29.700 -0.041 0.000 0.738 66 E HN 0.752 nan 8.360 nan 0.000 0.467 67 Q N 0.359 120.067 119.800 -0.154 0.000 2.123 67 Q HA -0.088 4.254 4.340 0.003 0.000 0.199 67 Q C 2.048 177.872 176.000 -0.292 0.000 0.966 67 Q CA 1.020 56.661 55.803 -0.270 0.000 0.845 67 Q CB 0.131 28.595 28.738 -0.458 0.000 0.907 67 Q HN 0.098 nan 8.270 nan 0.000 0.439 68 R N -0.440 119.918 120.500 -0.237 0.000 2.127 68 R HA 0.071 4.412 4.340 0.003 0.000 0.217 68 R C 2.262 178.664 176.300 0.169 0.000 1.074 68 R CA 0.628 56.650 56.100 -0.130 0.000 0.991 68 R CB 0.095 30.259 30.300 -0.226 0.000 0.895 68 R HN 0.273 nan 8.270 nan 0.000 0.450 69 L N 1.003 122.285 121.223 0.097 0.000 2.109 69 L HA -0.180 4.162 4.340 0.003 0.000 0.207 69 L C 2.598 179.551 176.870 0.138 0.000 1.086 69 L CA 1.253 56.171 54.840 0.130 0.000 0.760 69 L CB -0.369 41.734 42.059 0.073 0.000 0.910 69 L HN 0.285 nan 8.230 nan 0.000 0.437 70 Q N -0.110 119.753 119.800 0.104 0.000 2.245 70 Q HA -0.051 4.291 4.340 0.003 0.000 0.201 70 Q C 1.952 178.053 176.000 0.168 0.000 0.955 70 Q CA 1.198 57.065 55.803 0.108 0.000 0.870 70 Q CB -0.168 28.610 28.738 0.067 0.000 0.945 70 Q HN 0.379 nan 8.270 nan 0.000 0.461 71 A N 0.799 123.766 122.820 0.245 0.000 2.218 71 A HA 0.092 4.414 4.320 0.003 0.000 0.209 71 A C 1.897 179.756 177.584 0.459 0.000 1.168 71 A CA 0.008 52.269 52.037 0.372 0.000 0.804 71 A CB -0.192 19.136 19.000 0.547 0.000 0.834 71 A HN 0.342 nan 8.150 nan 0.000 0.482 72 L N 0.821 122.298 121.223 0.423 0.000 2.042 72 L HA -0.217 4.124 4.340 0.003 0.000 0.210 72 L C 2.555 179.603 176.870 0.296 0.000 1.076 72 L CA 2.526 57.572 54.840 0.343 0.000 0.749 72 L CB -0.800 41.395 42.059 0.226 0.000 0.893 72 L HN 0.659 nan 8.230 nan 0.000 0.432 73 C N -2.073 117.361 119.300 0.223 0.000 2.449 73 C HA 0.136 4.598 4.460 0.003 0.000 0.283 73 C C 1.647 176.707 174.990 0.117 0.000 1.453 73 C CA 0.181 59.299 59.018 0.167 0.000 1.779 73 C CB -1.956 25.853 27.740 0.115 0.000 1.779 73 C HN 0.456 nan 8.230 nan 0.000 0.546 74 V N -2.518 117.469 119.914 0.123 0.000 3.017 74 V HA 0.290 4.412 4.120 0.003 0.000 0.354 74 V C 1.563 177.643 176.094 -0.023 0.000 1.389 74 V CA -0.419 61.878 62.300 -0.005 0.000 1.163 74 V CB -1.608 30.230 31.823 0.025 0.000 1.178 74 V HN 0.769 nan 8.190 nan 0.000 0.547 75 W N 1.300 122.623 121.300 0.039 0.000 2.308 75 W HA -0.270 4.391 4.660 0.002 0.000 0.301 75 W C 1.333 177.881 176.519 0.048 0.000 1.220 75 W CA 1.731 59.094 57.345 0.029 0.000 1.240 75 W CB -0.969 28.233 29.460 -0.430 0.000 1.142 75 W HN 0.395 nan 8.180 nan 0.000 0.521 76 Q N 0.860 120.091 119.800 -0.947 0.000 2.096 76 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 76 Q C 1.615 177.441 176.000 -0.291 0.000 0.982 76 Q CA 1.860 57.120 55.803 -0.905 0.000 0.850 76 Q CB -0.485 27.608 28.738 -1.075 0.000 0.901 76 Q HN 0.173 nan 8.270 nan 0.000 0.422 77 E N 0.651 120.727 120.200 -0.207 0.000 2.370 77 E HA 0.078 4.430 4.350 0.003 0.000 0.194 77 E C -0.381 176.169 176.600 -0.083 0.000 1.057 77 E CA 0.115 56.446 56.400 -0.115 0.000 1.011 77 E CB 0.047 29.682 29.700 -0.109 0.000 1.132 77 E HN 0.379 nan 8.360 nan 0.000 0.450 78 T N -2.206 112.324 114.554 -0.041 0.000 2.940 78 T HA 0.497 4.848 4.350 0.003 0.000 0.288 78 T C -2.053 172.524 174.700 -0.205 0.000 1.033 78 T CA -1.780 60.201 62.100 -0.198 0.000 1.033 78 T CB 2.463 71.246 68.868 -0.141 0.000 1.079 78 T HN -0.211 nan 8.240 nan 0.000 0.496 79 P HA 0.195 nan 4.420 nan 0.000 0.261 79 P C -0.025 177.192 177.300 -0.139 0.000 1.352 79 P CA -0.130 62.828 63.100 -0.237 0.000 0.891 79 P CB -0.180 31.392 31.700 -0.213 0.000 1.383 80 Y N -0.812 119.469 120.300 -0.032 0.000 2.523 80 Y HA 0.246 4.798 4.550 0.003 0.000 0.279 80 Y C 0.868 176.504 175.900 -0.440 0.000 1.139 80 Y CA -0.490 57.428 58.100 -0.303 0.000 1.296 80 Y CB -0.549 37.580 38.460 -0.551 0.000 1.045 80 Y HN -0.172 nan 8.280 nan 0.000 0.538 81 F N -0.293 119.770 119.950 0.189 0.000 2.508 81 F HA 0.427 4.956 4.527 0.002 0.000 0.325 81 F C 0.728 176.568 175.800 0.068 0.000 1.090 81 F CA -1.771 56.303 58.000 0.123 0.000 0.945 81 F CB 1.039 40.114 39.000 0.124 0.000 1.156 81 F HN -0.296 nan 8.300 nan 0.000 0.463 82 T N -0.491 114.181 114.554 0.197 0.000 2.813 82 T HA 0.185 4.537 4.350 0.003 0.000 0.297 82 T C -2.011 172.717 174.700 0.046 0.000 1.036 82 T CA -1.421 60.733 62.100 0.088 0.000 1.044 82 T CB 1.113 70.006 68.868 0.043 0.000 0.993 82 T HN 0.299 nan 8.240 nan 0.000 0.535 83 P HA -0.129 nan 4.420 nan 0.000 0.216 83 P C 1.735 178.800 177.300 -0.392 0.000 1.153 83 P CA 1.117 64.136 63.100 -0.134 0.000 0.858 83 P CB -0.003 31.677 31.700 -0.035 0.000 0.789 84 R N 0.375 120.694 120.500 -0.302 0.000 2.080 84 R HA -0.197 4.145 4.340 0.003 0.000 0.236 84 R C 2.095 178.323 176.300 -0.120 0.000 1.137 84 R CA 1.930 57.816 56.100 -0.357 0.000 0.943 84 R CB -0.528 29.590 30.300 -0.303 0.000 0.846 84 R HN 0.187 nan 8.270 nan 0.000 0.431 85 E N -0.423 119.749 120.200 -0.046 0.000 2.153 85 E HA -0.184 4.168 4.350 0.003 0.000 0.194 85 E C 2.226 178.697 176.600 -0.215 0.000 0.988 85 E CA 1.126 57.505 56.400 -0.034 0.000 0.811 85 E CB 0.021 29.761 29.700 0.066 0.000 0.746 85 E HN 0.339 nan 8.360 nan 0.000 0.466 86 R N 0.248 120.637 120.500 -0.186 0.000 2.092 86 R HA -0.036 4.305 4.340 0.003 0.000 0.231 86 R C 2.368 178.535 176.300 -0.222 0.000 1.119 86 R CA 1.004 56.954 56.100 -0.249 0.000 0.970 86 R CB -0.224 30.130 30.300 0.091 0.000 0.864 86 R HN 0.102 nan 8.270 nan 0.000 0.440 87 A N 1.227 123.962 122.820 -0.141 0.000 1.902 87 A HA -0.094 4.228 4.320 0.003 0.000 0.217 87 A C 2.320 179.924 177.584 0.033 0.000 1.181 87 A CA 1.691 53.724 52.037 -0.007 0.000 0.623 87 A CB -0.487 18.515 19.000 0.003 0.000 0.818 87 A HN 0.387 nan 8.150 nan 0.000 0.443 88 A N -0.589 122.231 122.820 -0.000 0.000 1.968 88 A HA 0.118 4.440 4.320 0.003 0.000 0.217 88 A C 2.122 179.641 177.584 -0.109 0.000 1.169 88 A CA 1.204 53.202 52.037 -0.066 0.000 0.638 88 A CB -0.447 18.520 19.000 -0.056 0.000 0.812 88 A HN 0.451 nan 8.150 nan 0.000 0.446 89 L N -0.892 120.099 121.223 -0.385 0.000 2.109 89 L HA -0.119 4.223 4.340 0.003 0.000 0.207 89 L C 3.083 179.799 176.870 -0.256 0.000 1.086 89 L CA 0.892 55.341 54.840 -0.652 0.000 0.760 89 L CB -0.496 40.536 42.059 -1.712 0.000 0.910 89 L HN 0.421 nan 8.230 nan 0.000 0.437 90 A N -0.292 122.493 122.820 -0.058 0.000 1.877 90 A HA -0.282 4.040 4.320 0.003 0.000 0.216 90 A C 2.185 179.914 177.584 0.241 0.000 1.186 90 A CA 1.489 53.712 52.037 0.311 0.000 0.620 90 A CB -1.128 18.080 19.000 0.348 0.000 0.822 90 A HN 0.655 nan 8.150 nan 0.000 0.443 91 W N 1.038 122.326 121.300 -0.019 0.000 2.317 91 W HA -0.221 4.441 4.660 0.003 0.000 0.318 91 W C 2.088 178.579 176.519 -0.047 0.000 1.227 91 W CA 2.378 59.699 57.345 -0.040 0.000 1.269 91 W CB -0.614 28.794 29.460 -0.086 0.000 1.155 91 W HN 0.381 nan 8.180 nan 0.000 0.484 92 T N 1.025 115.632 114.554 0.088 0.000 2.665 92 T HA -0.259 4.092 4.350 0.003 0.000 0.268 92 T C 1.520 176.194 174.700 -0.043 0.000 1.035 92 T CA 1.953 64.036 62.100 -0.028 0.000 1.151 92 T CB -0.512 68.334 68.868 -0.037 0.000 0.862 92 T HN 0.215 nan 8.240 nan 0.000 0.438 93 E N 1.076 121.298 120.200 0.037 0.000 2.038 93 E HA -0.148 4.204 4.350 0.003 0.000 0.195 93 E C 2.581 179.173 176.600 -0.015 0.000 1.000 93 E CA 1.035 57.474 56.400 0.065 0.000 0.803 93 E CB -0.235 29.575 29.700 0.183 0.000 0.750 93 E HN 0.564 nan 8.360 nan 0.000 0.448 94 Q N 0.267 120.039 119.800 -0.046 0.000 2.050 94 Q HA -0.073 4.269 4.340 0.003 0.000 0.202 94 Q C 2.531 178.411 176.000 -0.200 0.000 0.980 94 Q CA 0.862 56.597 55.803 -0.115 0.000 0.840 94 Q CB -0.219 28.440 28.738 -0.132 0.000 0.898 94 Q HN 0.340 nan 8.270 nan 0.000 0.424 95 L N 0.127 121.168 121.223 -0.304 0.000 2.217 95 L HA -0.056 4.286 4.340 0.003 0.000 0.211 95 L C 2.455 179.209 176.870 -0.194 0.000 1.107 95 L CA 0.589 55.236 54.840 -0.322 0.000 0.783 95 L CB -0.574 41.203 42.059 -0.471 0.000 0.919 95 L HN 0.111 nan 8.230 nan 0.000 0.442 96 A N 0.626 123.360 122.820 -0.143 0.000 1.933 96 A HA -0.154 4.168 4.320 0.003 0.000 0.218 96 A C 1.949 179.482 177.584 -0.084 0.000 1.175 96 A CA 1.265 53.244 52.037 -0.097 0.000 0.628 96 A CB -0.310 18.653 19.000 -0.061 0.000 0.814 96 A HN 0.395 nan 8.150 nan 0.000 0.444 97 R N -0.641 119.809 120.500 -0.083 0.000 2.702 97 R HA 0.286 4.627 4.340 0.003 0.000 0.314 97 R C 0.825 177.077 176.300 -0.080 0.000 1.152 97 R CA -0.412 55.647 56.100 -0.068 0.000 1.097 97 R CB -0.088 30.183 30.300 -0.049 0.000 1.343 97 R HN 0.324 nan 8.270 nan 0.000 0.575 98 L N 1.279 122.441 121.223 -0.100 0.000 2.129 98 L HA -0.214 4.127 4.340 0.003 0.000 0.212 98 L C 2.114 178.938 176.870 -0.077 0.000 1.087 98 L CA 2.026 56.803 54.840 -0.104 0.000 0.757 98 L CB -0.336 41.651 42.059 -0.120 0.000 0.896 98 L HN 0.268 nan 8.230 nan 0.000 0.434 99 S N -2.250 113.410 115.700 -0.068 0.000 2.547 99 S HA -0.109 4.363 4.470 0.003 0.000 0.235 99 S C 1.570 176.143 174.600 -0.046 0.000 0.980 99 S CA 0.451 58.618 58.200 -0.055 0.000 0.941 99 S CB -0.295 62.874 63.200 -0.053 0.000 0.763 99 S HN 0.517 nan 8.310 nan 0.000 0.532 100 Q N 0.855 120.627 119.800 -0.047 0.000 2.319 100 Q HA 0.460 4.802 4.340 0.003 0.000 0.202 100 Q C 1.026 177.005 176.000 -0.035 0.000 0.896 100 Q CA 0.641 56.421 55.803 -0.038 0.000 0.942 100 Q CB 0.771 29.487 28.738 -0.037 0.000 1.083 100 Q HN 0.706 nan 8.270 nan 0.000 0.510 101 G N -0.099 108.677 108.800 -0.039 0.000 2.350 101 G HA2 0.333 4.294 3.960 0.003 0.000 0.282 101 G HA3 0.333 4.294 3.960 0.003 0.000 0.282 101 G C -1.562 173.315 174.900 -0.039 0.000 1.314 101 G CA -0.487 44.593 45.100 -0.032 0.000 0.915 101 G HN 0.194 nan 8.290 nan 0.000 0.499 102 A N -0.550 122.253 122.820 -0.027 0.000 2.351 102 A HA 0.712 5.033 4.320 0.003 0.000 0.257 102 A C 0.562 178.114 177.584 -0.053 0.000 1.087 102 A CA -0.300 51.721 52.037 -0.027 0.000 0.798 102 A CB 0.227 19.234 19.000 0.012 0.000 1.033 102 A HN 0.992 nan 8.150 nan 0.000 0.488 103 L N 2.161 123.346 121.223 -0.063 0.000 2.367 103 L HA 0.215 4.557 4.340 0.003 0.000 0.275 103 L C -1.877 174.919 176.870 -0.124 0.000 1.129 103 L CA -1.504 53.283 54.840 -0.087 0.000 0.839 103 L CB 0.374 42.380 42.059 -0.089 0.000 1.133 103 L HN 0.496 nan 8.230 nan 0.000 0.453 104 P HA -0.046 nan 4.420 nan 0.000 0.261 104 P C 0.045 177.161 177.300 -0.306 0.000 1.173 104 P CA 0.239 63.094 63.100 -0.408 0.000 0.760 104 P CB 0.368 31.948 31.700 -0.199 0.000 0.783 105 H N 0.814 119.924 119.070 0.067 0.000 2.462 105 H HA 0.011 4.569 4.556 0.003 0.000 0.292 105 H C 2.085 177.466 175.328 0.089 0.000 1.049 105 H CA 1.198 57.289 56.048 0.073 0.000 1.334 105 H CB -0.677 29.115 29.762 0.050 0.000 1.404 105 H HN 0.543 nan 8.280 nan 0.000 0.544 106 G N 0.927 109.784 108.800 0.096 0.000 2.471 106 G HA2 -0.177 3.785 3.960 0.003 0.000 0.219 106 G HA3 -0.177 3.785 3.960 0.003 0.000 0.219 106 G C 1.536 176.504 174.900 0.113 0.000 1.125 106 G CA 0.381 45.545 45.100 0.108 0.000 0.775 106 G HN 0.263 nan 8.290 nan 0.000 0.548 107 L N 0.095 121.398 121.223 0.133 0.000 2.017 107 L HA 0.023 4.365 4.340 0.003 0.000 0.208 107 L C 2.604 179.599 176.870 0.209 0.000 1.073 107 L CA 1.369 56.340 54.840 0.218 0.000 0.745 107 L CB -0.528 41.716 42.059 0.309 0.000 0.894 107 L HN 0.227 nan 8.230 nan 0.000 0.432 108 L N -0.549 120.805 121.223 0.218 0.000 2.017 108 L HA -0.233 4.109 4.340 0.003 0.000 0.208 108 L C 2.149 179.016 176.870 -0.005 0.000 1.073 108 L CA 1.929 56.790 54.840 0.035 0.000 0.745 108 L CB -1.000 41.120 42.059 0.102 0.000 0.894 108 L HN 0.361 nan 8.230 nan 0.000 0.432 109 D N -0.291 120.140 120.400 0.050 0.000 2.116 109 D HA -0.244 4.397 4.640 0.003 0.000 0.193 109 D C 1.967 178.288 176.300 0.035 0.000 0.998 109 D CA 1.805 55.827 54.000 0.036 0.000 0.836 109 D CB -0.162 40.670 40.800 0.052 0.000 0.951 109 D HN 0.542 nan 8.370 nan 0.000 0.449 110 E N 0.258 120.500 120.200 0.071 0.000 2.049 110 E HA -0.189 4.163 4.350 0.003 0.000 0.198 110 E C 2.156 178.851 176.600 0.158 0.000 1.007 110 E CA 0.497 56.966 56.400 0.114 0.000 0.809 110 E CB -0.172 29.619 29.700 0.153 0.000 0.749 110 E HN 0.054 nan 8.360 nan 0.000 0.450 111 L N 1.159 122.440 121.223 0.097 0.000 2.081 111 L HA -0.202 4.139 4.340 0.003 0.000 0.212 111 L C 2.042 178.999 176.870 0.144 0.000 1.080 111 L CA 1.710 56.607 54.840 0.096 0.000 0.754 111 L CB -0.225 41.647 42.059 -0.313 0.000 0.893 111 L HN -0.003 nan 8.230 nan 0.000 0.433 112 R N -0.658 119.854 120.500 0.021 0.000 2.285 112 R HA -0.093 4.249 4.340 0.003 0.000 0.213 112 R C 1.757 178.023 176.300 -0.057 0.000 1.068 112 R CA 0.855 56.954 56.100 -0.002 0.000 1.004 112 R CB -0.164 30.123 30.300 -0.021 0.000 0.873 112 R HN 0.561 nan 8.270 nan 0.000 0.467 113 E N -0.399 119.714 120.200 -0.145 0.000 2.285 113 E HA -0.112 4.239 4.350 0.003 0.000 0.194 113 E C 1.118 177.401 176.600 -0.529 0.000 0.997 113 E CA 0.791 56.970 56.400 -0.368 0.000 0.845 113 E CB 0.160 29.556 29.700 -0.507 0.000 0.782 113 E HN 0.615 nan 8.360 nan 0.000 0.491 114 H N -1.373 117.630 119.070 -0.111 0.000 2.695 114 H HA 0.209 4.766 4.556 0.003 0.000 0.267 114 H C 0.231 175.222 175.328 -0.563 0.000 0.973 114 H CA 0.245 56.084 56.048 -0.348 0.000 1.223 114 H CB 0.571 30.061 29.762 -0.453 0.000 1.442 114 H HN -0.020 nan 8.280 nan 0.000 0.478 115 F N 2.141 122.100 119.950 0.014 0.000 2.561 115 F HA 0.220 4.749 4.527 0.003 0.000 0.321 115 F C 0.214 175.981 175.800 -0.054 0.000 1.065 115 F CA -1.394 56.587 58.000 -0.031 0.000 0.934 115 F CB 1.426 40.381 39.000 -0.074 0.000 1.215 115 F HN -0.028 nan 8.300 nan 0.000 0.471 116 D N -0.451 120.038 120.400 0.149 0.000 2.411 116 D HA 0.107 4.749 4.640 0.003 0.000 0.251 116 D C 0.345 176.678 176.300 0.055 0.000 1.201 116 D CA -0.337 53.706 54.000 0.070 0.000 0.996 116 D CB 0.569 41.394 40.800 0.041 0.000 1.101 116 D HN 0.383 nan 8.370 nan 0.000 0.504 117 D N -0.756 119.655 120.400 0.018 0.000 2.178 117 D HA -0.150 4.491 4.640 0.003 0.000 0.201 117 D C 1.682 177.978 176.300 -0.006 0.000 0.980 117 D CA 1.286 55.283 54.000 -0.005 0.000 0.842 117 D CB -0.126 40.673 40.800 -0.002 0.000 0.948 117 D HN 0.595 nan 8.370 nan 0.000 0.472 118 K N 1.077 121.483 120.400 0.011 0.000 2.026 118 K HA -0.146 4.175 4.320 0.003 0.000 0.208 118 K C 1.817 178.420 176.600 0.006 0.000 1.048 118 K CA 1.283 57.577 56.287 0.012 0.000 0.929 118 K CB 0.040 32.551 32.500 0.019 0.000 0.713 118 K HN 0.015 nan 8.250 nan 0.000 0.439 119 E N 0.436 120.652 120.200 0.027 0.000 2.110 119 E HA -0.160 4.191 4.350 0.003 0.000 0.193 119 E C 1.980 178.495 176.600 -0.141 0.000 0.988 119 E CA 1.426 57.840 56.400 0.022 0.000 0.804 119 E CB -0.089 29.734 29.700 0.204 0.000 0.745 119 E HN 0.389 nan 8.360 nan 0.000 0.458 120 I N 0.966 121.435 120.570 -0.169 0.000 2.179 120 I HA -0.269 3.902 4.170 0.003 0.000 0.242 120 I C 2.604 178.628 176.117 -0.155 0.000 1.088 120 I CA 1.027 62.144 61.300 -0.305 0.000 1.357 120 I CB -0.633 37.202 38.000 -0.276 0.000 1.051 120 I HN 0.099 nan 8.210 nan 0.000 0.409 121 A N 0.897 123.680 122.820 -0.061 0.000 1.908 121 A HA -0.244 4.078 4.320 0.003 0.000 0.218 121 A C 2.205 179.795 177.584 0.009 0.000 1.181 121 A CA 1.949 53.986 52.037 0.000 0.000 0.627 121 A CB -0.679 18.326 19.000 0.009 0.000 0.818 121 A HN 0.490 nan 8.150 nan 0.000 0.445 122 E N -0.821 119.372 120.200 -0.012 0.000 2.072 122 E HA -0.167 4.185 4.350 0.003 0.000 0.191 122 E C 1.951 178.555 176.600 0.005 0.000 0.985 122 E CA 1.104 57.507 56.400 0.005 0.000 0.801 122 E CB -0.273 29.429 29.700 0.004 0.000 0.750 122 E HN 0.500 nan 8.360 nan 0.000 0.452 123 L N 1.140 122.325 121.223 -0.064 0.000 2.012 123 L HA -0.178 4.164 4.340 0.003 0.000 0.210 123 L C 2.127 179.053 176.870 0.094 0.000 1.073 123 L CA 2.040 56.841 54.840 -0.066 0.000 0.748 123 L CB -0.898 40.965 42.059 -0.325 0.000 0.891 123 L HN 0.035 nan 8.230 nan 0.000 0.431 124 T N -0.041 114.604 114.554 0.151 0.000 2.746 124 T HA -0.185 4.167 4.350 0.003 0.000 0.267 124 T C 1.835 176.600 174.700 0.109 0.000 1.039 124 T CA 1.575 63.811 62.100 0.225 0.000 1.142 124 T CB -0.461 68.576 68.868 0.282 0.000 0.866 124 T HN 0.327 nan 8.240 nan 0.000 0.444 125 L N 1.580 122.853 121.223 0.084 0.000 2.012 125 L HA -0.032 4.310 4.340 0.003 0.000 0.210 125 L C 2.617 179.550 176.870 0.105 0.000 1.073 125 L CA 2.040 56.925 54.840 0.075 0.000 0.748 125 L CB -1.112 40.988 42.059 0.069 0.000 0.891 125 L HN 0.231 nan 8.230 nan 0.000 0.431 126 A N -1.086 121.817 122.820 0.138 0.000 1.865 126 A HA -0.184 4.138 4.320 0.003 0.000 0.217 126 A C 2.283 179.951 177.584 0.140 0.000 1.191 126 A CA 2.254 54.438 52.037 0.245 0.000 0.623 126 A CB -1.287 17.858 19.000 0.243 0.000 0.826 126 A HN 0.310 nan 8.150 nan 0.000 0.444 127 V N -0.011 119.947 119.914 0.074 0.000 2.252 127 V HA -0.292 3.830 4.120 0.003 0.000 0.249 127 V C 2.852 178.908 176.094 -0.063 0.000 1.056 127 V CA 2.567 64.857 62.300 -0.018 0.000 1.022 127 V CB -0.917 30.896 31.823 -0.016 0.000 0.641 127 V HN 0.587 nan 8.190 nan 0.000 0.445 128 S N -0.328 115.356 115.700 -0.026 0.000 2.368 128 S HA -0.162 4.309 4.470 0.003 0.000 0.225 128 S C 2.168 176.732 174.600 -0.060 0.000 1.030 128 S CA 1.401 59.572 58.200 -0.048 0.000 0.999 128 S CB -0.486 62.699 63.200 -0.025 0.000 0.844 128 S HN 0.673 nan 8.310 nan 0.000 0.459 129 A N 1.241 124.053 122.820 -0.013 0.000 1.858 129 A HA -0.064 4.258 4.320 0.003 0.000 0.216 129 A C 2.115 179.695 177.584 -0.007 0.000 1.190 129 A CA 1.426 53.470 52.037 0.012 0.000 0.617 129 A CB -0.708 18.424 19.000 0.220 0.000 0.827 129 A HN 0.436 nan 8.150 nan 0.000 0.443 130 I N 0.603 121.035 120.570 -0.231 0.000 2.286 130 I HA -0.205 3.966 4.170 0.003 0.000 0.248 130 I C 1.866 177.900 176.117 -0.139 0.000 1.115 130 I CA 1.398 62.458 61.300 -0.400 0.000 1.392 130 I CB -0.512 36.804 38.000 -1.140 0.000 1.065 130 I HN 0.278 nan 8.210 nan 0.000 0.418 131 N N 0.834 119.453 118.700 -0.135 0.000 2.149 131 N HA -0.165 4.576 4.740 0.003 0.000 0.188 131 N C 1.866 177.335 175.510 -0.068 0.000 1.019 131 N CA 1.577 54.572 53.050 -0.091 0.000 0.857 131 N CB -0.219 38.206 38.487 -0.104 0.000 0.997 131 N HN 0.523 nan 8.380 nan 0.000 0.426 132 A N 0.474 123.241 122.820 -0.088 0.000 1.855 132 A HA -0.121 4.201 4.320 0.003 0.000 0.215 132 A C 2.083 179.672 177.584 0.008 0.000 1.191 132 A CA 1.057 53.026 52.037 -0.113 0.000 0.613 132 A CB -1.214 17.663 19.000 -0.205 0.000 0.829 132 A HN 0.403 nan 8.150 nan 0.000 0.442 133 W N 0.580 121.942 121.300 0.103 0.000 2.338 133 W HA -0.195 4.467 4.660 0.004 0.000 0.304 133 W C 2.152 178.772 176.519 0.169 0.000 1.212 133 W CA 1.002 58.459 57.345 0.188 0.000 1.264 133 W CB -0.348 29.220 29.460 0.180 0.000 1.142 133 W HN 0.336 nan 8.180 nan 0.000 0.512 134 N N 0.254 119.121 118.700 0.277 0.000 2.149 134 N HA -0.137 4.605 4.740 0.003 0.000 0.188 134 N C 1.517 177.086 175.510 0.099 0.000 1.019 134 N CA 1.402 54.556 53.050 0.174 0.000 0.857 134 N CB -0.647 37.886 38.487 0.077 0.000 0.997 134 N HN 0.270 nan 8.380 nan 0.000 0.426 135 R N -0.392 120.115 120.500 0.012 0.000 2.081 135 R HA -0.004 4.338 4.340 0.003 0.000 0.235 135 R C 1.950 178.120 176.300 -0.218 0.000 1.131 135 R CA 1.032 57.050 56.100 -0.136 0.000 0.960 135 R CB -0.359 29.796 30.300 -0.242 0.000 0.856 135 R HN 0.183 nan 8.270 nan 0.000 0.436 136 F N 0.022 119.859 119.950 -0.187 0.000 2.113 136 F HA -0.054 4.474 4.527 0.002 0.000 0.297 136 F C 2.628 178.377 175.800 -0.085 0.000 1.103 136 F CA 1.549 59.359 58.000 -0.317 0.000 1.248 136 F CB -0.993 37.624 39.000 -0.638 0.000 0.999 136 F HN 0.129 nan 8.300 nan 0.000 0.475 137 G N 0.104 109.077 108.800 0.288 0.000 2.553 137 G HA2 -0.252 3.709 3.960 0.003 0.000 0.218 137 G HA3 -0.252 3.709 3.960 0.003 0.000 0.218 137 G C 1.749 176.732 174.900 0.139 0.000 1.195 137 G CA 1.650 46.899 45.100 0.248 0.000 0.779 137 G HN 0.260 nan 8.290 nan 0.000 0.577 138 V N 1.538 121.510 119.914 0.097 0.000 2.323 138 V HA 0.128 4.249 4.120 0.003 0.000 0.244 138 V C 2.378 178.478 176.094 0.010 0.000 1.041 138 V CA 0.873 63.203 62.300 0.049 0.000 1.025 138 V CB -1.246 30.593 31.823 0.028 0.000 0.656 138 V HN 0.494 nan 8.190 nan 0.000 0.451 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.215 63.100 0.192 0.000 0.800 144 P CB 0.000 31.767 31.700 0.111 0.000 0.726