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 2zu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPAFEFAVAM MKRNSSTVKT EYGEFTMLGI YDRWAVLPRH AKPGPTILMN DATA SEQUENCE DQEVGVLDAK ELVDKDGTNL ELTLLKLNRN EKFRDIRGFL AKEEVEVNEA DATA SEQUENCE VLAINTSKFP NMYIPVGQVT EYGFLNLGGT PTKRMLMYNF PTRAGQAGGV DATA SEQUENCE LMSTGKVLGI HVGGNGHQGF SAALLKHYFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.075 3.960 0.192 0.000 0.244 1 G C 0.000 174.967 174.900 0.112 0.000 0.946 1 G CA 0.000 45.132 45.100 0.054 0.000 0.502 2 P HA 0.093 nan 4.420 nan 0.000 0.217 2 P C 2.195 179.559 177.300 0.106 0.000 1.150 2 P CA 2.146 65.291 63.100 0.076 0.000 0.832 2 P CB 0.015 31.737 31.700 0.036 0.000 0.787 3 A N -1.129 121.748 122.820 0.094 0.000 1.902 3 A HA -0.198 4.237 4.320 0.192 0.000 0.217 3 A C 2.129 179.830 177.584 0.195 0.000 1.181 3 A CA 1.304 53.412 52.037 0.119 0.000 0.623 3 A CB -1.799 17.246 19.000 0.075 0.000 0.818 3 A HN 0.181 nan 8.150 nan 0.000 0.443 4 F N 0.706 120.657 119.950 0.001 0.000 2.102 4 F HA -0.164 4.479 4.527 0.192 0.000 0.298 4 F C 2.306 178.044 175.800 -0.103 0.000 1.105 4 F CA 2.114 60.071 58.000 -0.071 0.000 1.239 4 F CB -0.089 38.842 39.000 -0.115 0.000 0.991 4 F HN 0.322 nan 8.300 nan 0.000 0.474 5 E N -0.350 119.866 120.200 0.027 0.000 2.077 5 E HA -0.253 4.212 4.350 0.192 0.000 0.193 5 E C 2.059 178.587 176.600 -0.119 0.000 0.989 5 E CA 1.491 57.827 56.400 -0.106 0.000 0.800 5 E CB -0.470 29.245 29.700 0.025 0.000 0.746 5 E HN 0.534 nan 8.360 nan 0.000 0.452 6 F N 1.488 121.355 119.950 -0.139 0.000 2.134 6 F HA -0.179 4.455 4.527 0.180 0.000 0.299 6 F C 2.208 177.893 175.800 -0.191 0.000 1.097 6 F CA 1.478 59.387 58.000 -0.151 0.000 1.264 6 F CB -0.281 38.653 39.000 -0.109 0.000 1.001 6 F HN -0.066 nan 8.300 nan 0.000 0.479 7 A N -0.079 122.678 122.820 -0.105 0.000 1.877 7 A HA -0.126 4.309 4.320 0.192 0.000 0.216 7 A C 2.290 179.749 177.584 -0.208 0.000 1.186 7 A CA 2.009 53.970 52.037 -0.127 0.000 0.620 7 A CB -1.399 17.660 19.000 0.099 0.000 0.822 7 A HN 0.276 nan 8.150 nan 0.000 0.443 8 V N -0.085 119.553 119.914 -0.460 0.000 2.343 8 V HA -0.259 3.977 4.120 0.192 0.000 0.247 8 V C 3.049 178.972 176.094 -0.286 0.000 1.051 8 V CA 1.998 64.027 62.300 -0.451 0.000 1.036 8 V CB -1.301 30.047 31.823 -0.791 0.000 0.654 8 V HN 0.617 nan 8.190 nan 0.000 0.451 9 A N -0.480 122.140 122.820 -0.333 0.000 1.902 9 A HA -0.262 4.174 4.320 0.192 0.000 0.217 9 A C 2.162 179.547 177.584 -0.332 0.000 1.181 9 A CA 2.371 54.233 52.037 -0.291 0.000 0.623 9 A CB -0.533 18.295 19.000 -0.286 0.000 0.818 9 A HN 0.484 nan 8.150 nan 0.000 0.443 10 M N -0.912 118.390 119.600 -0.498 0.000 2.117 10 M HA -0.077 4.518 4.480 0.192 0.000 0.262 10 M C 1.883 178.020 176.300 -0.272 0.000 1.065 10 M CA 1.747 56.745 55.300 -0.503 0.000 1.114 10 M CB -0.483 31.676 32.600 -0.734 0.000 1.361 10 M HN 0.289 nan 8.290 nan 0.000 0.408 11 M N -0.131 119.353 119.600 -0.193 0.000 2.117 11 M HA -0.173 4.423 4.480 0.192 0.000 0.262 11 M C 2.040 178.292 176.300 -0.081 0.000 1.065 11 M CA 1.724 56.960 55.300 -0.106 0.000 1.114 11 M CB -1.330 31.247 32.600 -0.037 0.000 1.361 11 M HN 0.302 nan 8.290 nan 0.000 0.408 12 K N -0.614 119.734 120.400 -0.086 0.000 2.097 12 K HA -0.161 4.274 4.320 0.192 0.000 0.205 12 K C 2.203 178.773 176.600 -0.050 0.000 1.050 12 K CA 1.083 57.334 56.287 -0.059 0.000 0.938 12 K CB -0.077 32.381 32.500 -0.070 0.000 0.718 12 K HN 0.036 nan 8.250 nan 0.000 0.442 13 R N 0.791 121.245 120.500 -0.078 0.000 2.127 13 R HA 0.036 4.491 4.340 0.192 0.000 0.217 13 R C 0.628 176.925 176.300 -0.005 0.000 1.074 13 R CA 1.429 57.503 56.100 -0.044 0.000 0.991 13 R CB 0.187 30.444 30.300 -0.072 0.000 0.895 13 R HN 0.099 nan 8.270 nan 0.000 0.450 14 N N -1.310 117.361 118.700 -0.049 0.000 2.143 14 N HA 0.091 4.946 4.740 0.192 0.000 0.222 14 N C -1.152 174.303 175.510 -0.092 0.000 1.264 14 N CA 0.150 53.170 53.050 -0.051 0.000 0.897 14 N CB 1.196 39.610 38.487 -0.121 0.000 1.092 14 N HN 0.148 nan 8.380 nan 0.000 0.516 15 S N -0.288 115.376 115.700 -0.061 0.000 2.638 15 S HA 0.827 5.412 4.470 0.192 0.000 0.298 15 S C -0.018 174.583 174.600 0.002 0.000 1.111 15 S CA -0.443 57.725 58.200 -0.054 0.000 1.027 15 S CB 1.961 65.121 63.200 -0.068 0.000 1.064 15 S HN 0.094 nan 8.310 nan 0.000 0.525 16 S N 0.535 116.243 115.700 0.014 0.000 2.685 16 S HA 0.724 5.309 4.470 0.192 0.000 0.282 16 S C -0.993 173.632 174.600 0.042 0.000 1.159 16 S CA -0.894 57.332 58.200 0.043 0.000 0.833 16 S CB 1.106 64.357 63.200 0.084 0.000 1.151 16 S HN 0.754 nan 8.310 nan 0.000 0.485 17 T N 1.227 115.810 114.554 0.048 0.000 2.771 17 T HA 0.683 5.148 4.350 0.192 0.000 0.281 17 T C -0.928 173.817 174.700 0.074 0.000 0.982 17 T CA -0.441 61.692 62.100 0.055 0.000 0.978 17 T CB 1.166 70.055 68.868 0.034 0.000 0.930 17 T HN 0.576 nan 8.240 nan 0.000 0.447 18 V N 4.031 124.012 119.914 0.112 0.000 2.656 18 V HA 0.499 4.735 4.120 0.192 0.000 0.307 18 V C -0.385 175.816 176.094 0.177 0.000 1.051 18 V CA -0.949 61.432 62.300 0.135 0.000 0.893 18 V CB 2.224 34.134 31.823 0.145 0.000 0.999 18 V HN 0.726 nan 8.190 nan 0.000 0.426 19 K N 2.617 123.100 120.400 0.139 0.000 2.323 19 K HA 0.662 5.098 4.320 0.192 0.000 0.259 19 K C -0.178 176.524 176.600 0.169 0.000 0.947 19 K CA -0.500 55.879 56.287 0.153 0.000 0.819 19 K CB 2.175 34.721 32.500 0.078 0.000 1.109 19 K HN 0.904 nan 8.250 nan 0.000 0.429 20 T N -1.153 113.551 114.554 0.250 0.000 2.919 20 T HA 0.242 4.707 4.350 0.192 0.000 0.282 20 T C 0.874 175.690 174.700 0.192 0.000 1.020 20 T CA -0.709 61.519 62.100 0.214 0.000 0.994 20 T CB 1.021 70.034 68.868 0.241 0.000 1.180 20 T HN 0.422 nan 8.240 nan 0.000 0.566 21 E N -0.677 119.626 120.200 0.172 0.000 2.418 21 E HA 0.065 4.530 4.350 0.192 0.000 0.197 21 E C 0.493 177.031 176.600 -0.104 0.000 1.026 21 E CA 0.814 57.229 56.400 0.025 0.000 0.862 21 E CB -0.340 29.345 29.700 -0.023 0.000 0.799 21 E HN 0.654 nan 8.360 nan 0.000 0.518 22 Y N -0.871 119.523 120.300 0.158 0.000 2.449 22 Y HA 0.374 5.041 4.550 0.195 0.000 0.254 22 Y C 1.039 177.088 175.900 0.250 0.000 1.140 22 Y CA 0.385 58.603 58.100 0.197 0.000 1.272 22 Y CB 1.193 39.785 38.460 0.220 0.000 1.114 22 Y HN 0.024 nan 8.280 nan 0.000 0.525 23 G N -0.215 108.783 108.800 0.329 0.000 2.343 23 G HA2 0.118 4.193 3.960 0.192 0.000 0.289 23 G HA3 0.118 4.193 3.960 0.192 0.000 0.289 23 G C -1.784 173.073 174.900 -0.071 0.000 1.295 23 G CA -1.057 44.069 45.100 0.043 0.000 0.869 23 G HN -0.085 nan 8.290 nan 0.000 0.522 24 E N -0.629 119.293 120.200 -0.463 0.000 2.187 24 E HA 0.715 5.180 4.350 0.192 0.000 0.268 24 E C -1.473 174.745 176.600 -0.637 0.000 0.896 24 E CA -0.706 55.516 56.400 -0.296 0.000 0.766 24 E CB 1.212 30.811 29.700 -0.168 0.000 1.142 24 E HN 0.311 nan 8.360 nan 0.000 0.408 25 F N 0.882 120.863 119.950 0.051 0.000 2.601 25 F HA 0.293 4.939 4.527 0.198 0.000 0.309 25 F C 0.201 176.023 175.800 0.036 0.000 1.089 25 F CA -0.836 57.195 58.000 0.051 0.000 0.940 25 F CB 2.200 41.217 39.000 0.028 0.000 1.273 25 F HN 0.205 nan 8.300 nan 0.000 0.450 26 T N 3.238 117.916 114.554 0.207 0.000 2.919 26 T HA 0.423 4.889 4.350 0.192 0.000 0.302 26 T C -0.456 174.313 174.700 0.116 0.000 1.031 26 T CA -0.086 62.081 62.100 0.113 0.000 1.127 26 T CB 0.529 69.433 68.868 0.060 0.000 0.952 26 T HN 0.575 nan 8.240 nan 0.000 0.540 27 M N 3.793 123.428 119.600 0.057 0.000 2.327 27 M HA 0.574 5.169 4.480 0.192 0.000 0.298 27 M C -1.922 174.346 176.300 -0.053 0.000 1.065 27 M CA -1.051 54.260 55.300 0.018 0.000 0.916 27 M CB 1.471 34.094 32.600 0.038 0.000 1.630 27 M HN 0.457 nan 8.290 nan 0.000 0.442 28 L N 4.547 125.712 121.223 -0.096 0.000 2.282 28 L HA 0.795 5.250 4.340 0.192 0.000 0.288 28 L C -0.118 176.523 176.870 -0.382 0.000 1.033 28 L CA 0.158 54.882 54.840 -0.193 0.000 0.807 28 L CB 1.637 43.618 42.059 -0.131 0.000 1.209 28 L HN 0.775 nan 8.230 nan 0.000 0.423 29 G N 4.958 113.320 108.800 -0.731 0.000 2.372 29 G HA2 0.427 4.502 3.960 0.192 0.000 0.283 29 G HA3 0.427 4.502 3.960 0.192 0.000 0.283 29 G C 0.472 174.867 174.900 -0.842 0.000 1.177 29 G CA -0.465 43.600 45.100 -1.724 0.000 0.842 29 G HN 0.592 nan 8.290 nan 0.000 0.503 30 I N 0.600 120.877 120.570 -0.489 0.000 3.136 30 I HA 0.245 4.530 4.170 0.192 0.000 0.262 30 I C 0.424 176.634 176.117 0.155 0.000 1.132 30 I CA 0.869 62.036 61.300 -0.221 0.000 1.450 30 I CB -0.855 36.798 38.000 -0.579 0.000 1.315 30 I HN 0.634 nan 8.210 nan 0.000 0.460 31 Y N -1.034 119.366 120.300 0.166 0.000 2.702 31 Y HA 0.447 5.104 4.550 0.177 0.000 0.336 31 Y C -0.142 175.996 175.900 0.396 0.000 1.203 31 Y CA -1.673 56.583 58.100 0.259 0.000 1.072 31 Y CB 0.152 38.712 38.460 0.167 0.000 1.327 31 Y HN 0.077 nan 8.280 nan 0.000 0.456 32 D N 0.637 121.087 120.400 0.084 0.000 3.750 32 D HA -0.293 4.462 4.640 0.192 0.000 0.149 32 D C 0.330 176.556 176.300 -0.125 0.000 0.867 32 D CA 2.374 56.325 54.000 -0.082 0.000 1.010 32 D CB -0.483 40.195 40.800 -0.204 0.000 0.462 32 D HN 0.804 nan 8.370 nan 0.000 0.436 33 R N -0.756 119.614 120.500 -0.216 0.000 2.586 33 R HA 0.284 4.739 4.340 0.192 0.000 0.336 33 R C -0.636 175.616 176.300 -0.081 0.000 1.060 33 R CA -0.214 55.741 56.100 -0.243 0.000 1.079 33 R CB 0.145 30.244 30.300 -0.336 0.000 1.317 33 R HN 0.245 nan 8.270 nan 0.000 0.568 34 W N 0.586 121.928 121.300 0.070 0.000 2.338 34 W HA 0.629 5.399 4.660 0.184 0.000 0.307 34 W C 0.299 176.918 176.519 0.167 0.000 1.167 34 W CA -0.465 56.952 57.345 0.119 0.000 1.208 34 W CB 1.158 30.651 29.460 0.055 0.000 1.228 34 W HN 0.052 nan 8.180 nan 0.000 0.499 35 A N 2.055 125.121 122.820 0.409 0.000 2.437 35 A HA 0.941 5.376 4.320 0.192 0.000 0.288 35 A C -1.458 176.263 177.584 0.228 0.000 1.201 35 A CA -0.751 51.351 52.037 0.108 0.000 0.795 35 A CB 1.401 20.410 19.000 0.015 0.000 1.359 35 A HN 0.342 nan 8.150 nan 0.000 0.435 36 V N 0.033 120.011 119.914 0.106 0.000 2.841 36 V HA 0.605 4.840 4.120 0.192 0.000 0.310 36 V C -0.731 175.380 176.094 0.029 0.000 1.090 36 V CA -0.275 62.102 62.300 0.129 0.000 0.930 36 V CB 1.478 33.431 31.823 0.218 0.000 1.014 36 V HN 0.771 nan 8.190 nan 0.000 0.425 37 L N 3.855 125.063 121.223 -0.024 0.000 2.350 37 L HA 0.626 5.081 4.340 0.192 0.000 0.260 37 L C -2.679 174.079 176.870 -0.187 0.000 1.015 37 L CA -2.111 52.646 54.840 -0.139 0.000 0.821 37 L CB 3.292 45.198 42.059 -0.254 0.000 1.370 37 L HN 0.402 nan 8.230 nan 0.000 0.416 38 P HA 0.099 nan 4.420 nan 0.000 0.269 38 P C 0.015 177.084 177.300 -0.386 0.000 1.209 38 P CA -0.179 62.740 63.100 -0.301 0.000 0.776 38 P CB 0.660 32.050 31.700 -0.515 0.000 0.876 39 R N 2.761 123.136 120.500 -0.208 0.000 2.105 39 R HA -0.202 4.254 4.340 0.192 0.000 0.239 39 R C 1.960 178.147 176.300 -0.189 0.000 1.135 39 R CA 1.531 57.533 56.100 -0.163 0.000 0.967 39 R CB -0.504 29.756 30.300 -0.067 0.000 0.861 39 R HN 0.677 nan 8.270 nan 0.000 0.442 40 H N -1.509 117.491 119.070 -0.118 0.000 2.567 40 H HA 0.085 4.762 4.556 0.202 0.000 0.276 40 H C 1.336 176.576 175.328 -0.146 0.000 1.016 40 H CA 0.793 56.780 56.048 -0.101 0.000 1.186 40 H CB -0.017 29.755 29.762 0.017 0.000 1.351 40 H HN 0.304 nan 8.280 nan 0.000 0.605 41 A N 1.629 124.098 122.820 -0.585 0.000 2.066 41 A HA -0.083 4.352 4.320 0.192 0.000 0.218 41 A C 1.246 178.662 177.584 -0.280 0.000 1.157 41 A CA 0.451 52.044 52.037 -0.741 0.000 0.670 41 A CB -0.325 17.785 19.000 -1.483 0.000 0.804 41 A HN 0.456 nan 8.150 nan 0.000 0.453 42 K N -0.721 119.501 120.400 -0.296 0.000 3.490 42 K HA -0.130 4.305 4.320 0.192 0.000 0.273 42 K C -2.430 174.111 176.600 -0.098 0.000 0.916 42 K CA 0.471 56.597 56.287 -0.267 0.000 0.718 42 K CB -1.553 30.564 32.500 -0.637 0.000 1.477 42 K HN 0.503 nan 8.250 nan 0.000 0.452 43 P HA -0.018 nan 4.420 nan 0.000 0.267 43 P C 0.599 177.910 177.300 0.019 0.000 1.200 43 P CA 0.255 63.350 63.100 -0.008 0.000 0.772 43 P CB 1.070 32.751 31.700 -0.032 0.000 0.855 44 G N 2.125 110.955 108.800 0.050 0.000 2.736 44 G HA2 0.390 4.466 3.960 0.192 0.000 0.229 44 G HA3 0.390 4.466 3.960 0.192 0.000 0.229 44 G C -1.639 173.276 174.900 0.025 0.000 1.380 44 G CA -0.923 44.206 45.100 0.048 0.000 1.040 44 G HN 0.255 nan 8.290 nan 0.000 0.568 45 P HA 0.047 nan 4.420 nan 0.000 0.222 45 P C 0.671 177.972 177.300 0.003 0.000 1.147 45 P CA 1.345 64.449 63.100 0.007 0.000 0.790 45 P CB 0.007 31.711 31.700 0.008 0.000 0.780 46 T N -2.317 112.245 114.554 0.013 0.000 2.903 46 T HA 0.684 5.149 4.350 0.192 0.000 0.299 46 T C -0.264 174.451 174.700 0.026 0.000 1.093 46 T CA -0.996 61.111 62.100 0.011 0.000 1.002 46 T CB 1.997 70.870 68.868 0.008 0.000 1.127 46 T HN 0.039 nan 8.240 nan 0.000 0.488 47 I N -0.700 119.885 120.570 0.026 0.000 3.002 47 I HA 0.704 4.989 4.170 0.192 0.000 0.310 47 I C -1.264 174.877 176.117 0.040 0.000 1.087 47 I CA -1.861 59.465 61.300 0.044 0.000 1.017 47 I CB 1.966 39.995 38.000 0.048 0.000 1.226 47 I HN 0.574 nan 8.210 nan 0.000 0.443 48 L N 3.798 125.052 121.223 0.051 0.000 2.257 48 L HA 0.512 4.967 4.340 0.192 0.000 0.290 48 L C -0.420 176.481 176.870 0.051 0.000 1.044 48 L CA -0.272 54.593 54.840 0.042 0.000 0.810 48 L CB 1.445 43.527 42.059 0.039 0.000 1.193 48 L HN 0.635 nan 8.230 nan 0.000 0.425 49 M N 5.232 124.858 119.600 0.043 0.000 2.125 49 M HA 0.330 4.926 4.480 0.192 0.000 0.321 49 M C -0.483 175.840 176.300 0.039 0.000 0.983 49 M CA -0.317 55.015 55.300 0.052 0.000 0.934 49 M CB 0.669 33.304 32.600 0.058 0.000 1.542 49 M HN 0.570 nan 8.290 nan 0.000 0.424 50 N N 3.894 122.618 118.700 0.040 0.000 2.714 50 N HA -0.201 4.654 4.740 0.192 0.000 0.252 50 N C -0.701 174.820 175.510 0.018 0.000 1.014 50 N CA 1.561 54.627 53.050 0.027 0.000 0.735 50 N CB -1.249 37.254 38.487 0.026 0.000 0.924 50 N HN 0.949 nan 8.380 nan 0.000 0.540 51 D N -2.251 118.160 120.400 0.018 0.000 3.079 51 D HA -0.230 4.525 4.640 0.192 0.000 0.214 51 D C 0.188 176.494 176.300 0.009 0.000 1.145 51 D CA 1.467 55.474 54.000 0.012 0.000 0.958 51 D CB -0.926 39.878 40.800 0.006 0.000 1.117 51 D HN 0.810 nan 8.370 nan 0.000 0.416 52 Q N 0.479 120.286 119.800 0.011 0.000 2.353 52 Q HA 0.360 4.815 4.340 0.192 0.000 0.268 52 Q C -0.600 175.404 176.000 0.007 0.000 1.045 52 Q CA -0.596 55.211 55.803 0.006 0.000 0.811 52 Q CB 1.787 30.526 28.738 0.001 0.000 1.305 52 Q HN 0.115 nan 8.270 nan 0.000 0.447 53 E N 2.258 122.460 120.200 0.003 0.000 2.366 53 E HA 0.210 4.675 4.350 0.192 0.000 0.266 53 E C -1.364 175.234 176.600 -0.004 0.000 1.015 53 E CA -0.107 56.295 56.400 0.003 0.000 0.906 53 E CB 0.759 30.460 29.700 0.000 0.000 0.979 53 E HN 0.368 nan 8.360 nan 0.000 0.443 54 V N 4.089 124.002 119.914 -0.001 0.000 2.577 54 V HA 0.402 4.637 4.120 0.192 0.000 0.303 54 V C 0.540 176.623 176.094 -0.017 0.000 1.042 54 V CA -0.711 61.581 62.300 -0.014 0.000 0.872 54 V CB 1.862 33.680 31.823 -0.009 0.000 0.998 54 V HN 0.830 nan 8.190 nan 0.000 0.423 55 G N 2.897 111.679 108.800 -0.031 0.000 2.483 55 G HA2 0.447 4.522 3.960 0.192 0.000 0.248 55 G HA3 0.447 4.522 3.960 0.192 0.000 0.248 55 G C -0.541 174.330 174.900 -0.049 0.000 1.248 55 G CA -0.188 44.891 45.100 -0.034 0.000 0.838 55 G HN 0.586 nan 8.290 nan 0.000 0.566 56 V N 3.528 123.416 119.914 -0.044 0.000 2.328 56 V HA 0.174 4.409 4.120 0.192 0.000 0.278 56 V C 1.055 177.105 176.094 -0.074 0.000 1.021 56 V CA -0.351 61.913 62.300 -0.060 0.000 0.838 56 V CB 1.233 33.037 31.823 -0.033 0.000 0.999 56 V HN 0.727 nan 8.190 nan 0.000 0.447 57 L N 2.297 123.449 121.223 -0.119 0.000 2.270 57 L HA 0.292 4.747 4.340 0.192 0.000 0.210 57 L C 0.543 177.353 176.870 -0.101 0.000 1.104 57 L CA 0.928 55.700 54.840 -0.114 0.000 0.804 57 L CB 0.175 42.142 42.059 -0.153 0.000 0.937 57 L HN 0.654 nan 8.230 nan 0.000 0.450 58 D N -1.243 119.079 120.400 -0.130 0.000 2.623 58 D HA 0.645 5.400 4.640 0.192 0.000 0.241 58 D C -1.679 174.624 176.300 0.004 0.000 1.241 58 D CA -0.185 53.787 54.000 -0.047 0.000 0.788 58 D CB 2.079 42.868 40.800 -0.019 0.000 1.413 58 D HN -0.022 nan 8.370 nan 0.000 0.429 59 A N 1.855 124.732 122.820 0.095 0.000 2.549 59 A HA 0.732 5.167 4.320 0.192 0.000 0.297 59 A C -1.420 176.245 177.584 0.135 0.000 1.061 59 A CA -0.756 51.361 52.037 0.132 0.000 0.690 59 A CB 1.744 20.775 19.000 0.051 0.000 1.287 59 A HN 0.371 nan 8.150 nan 0.000 0.402 60 K N 1.842 122.319 120.400 0.127 0.000 2.578 60 K HA 0.370 4.805 4.320 0.192 0.000 0.250 60 K C -1.102 175.472 176.600 -0.043 0.000 0.955 60 K CA -0.195 56.110 56.287 0.029 0.000 0.825 60 K CB 1.276 33.769 32.500 -0.012 0.000 1.151 60 K HN 0.804 nan 8.250 nan 0.000 0.432 61 E N 4.702 124.867 120.200 -0.059 0.000 2.152 61 E HA 0.145 4.611 4.350 0.192 0.000 0.285 61 E C -0.413 176.111 176.600 -0.127 0.000 1.043 61 E CA -0.367 55.980 56.400 -0.088 0.000 0.839 61 E CB 1.028 30.687 29.700 -0.069 0.000 1.069 61 E HN 0.388 nan 8.360 nan 0.000 0.399 62 L N 4.196 125.305 121.223 -0.190 0.000 2.331 62 L HA 0.306 4.761 4.340 0.192 0.000 0.278 62 L C 0.139 176.900 176.870 -0.182 0.000 1.106 62 L CA -0.560 54.122 54.840 -0.263 0.000 0.824 62 L CB 0.466 42.227 42.059 -0.496 0.000 1.142 62 L HN 0.341 nan 8.230 nan 0.000 0.443 63 V N -0.895 118.939 119.914 -0.135 0.000 3.078 63 V HA 0.582 4.818 4.120 0.192 0.000 0.311 63 V C -0.634 175.441 176.094 -0.033 0.000 1.138 63 V CA -1.063 61.197 62.300 -0.067 0.000 1.007 63 V CB 2.037 33.836 31.823 -0.040 0.000 1.045 63 V HN 0.743 nan 8.190 nan 0.000 0.432 64 D N 1.681 122.088 120.400 0.012 0.000 2.440 64 D HA 0.167 4.922 4.640 0.192 0.000 0.269 64 D C 1.121 177.442 176.300 0.035 0.000 1.249 64 D CA 0.047 54.077 54.000 0.050 0.000 1.055 64 D CB 0.601 41.446 40.800 0.075 0.000 1.104 64 D HN 0.829 nan 8.370 nan 0.000 0.561 65 K N -1.344 119.080 120.400 0.040 0.000 2.281 65 K HA -0.127 4.309 4.320 0.192 0.000 0.203 65 K C 0.120 176.730 176.600 0.017 0.000 1.046 65 K CA 1.335 57.636 56.287 0.024 0.000 0.938 65 K CB -0.136 32.374 32.500 0.017 0.000 0.737 65 K HN 0.227 nan 8.250 nan 0.000 0.458 66 D N 0.099 120.512 120.400 0.022 0.000 2.501 66 D HA 0.121 4.876 4.640 0.192 0.000 0.226 66 D C 0.482 176.793 176.300 0.019 0.000 1.198 66 D CA 0.496 54.508 54.000 0.019 0.000 0.830 66 D CB 0.940 41.752 40.800 0.020 0.000 1.014 66 D HN 0.482 nan 8.370 nan 0.000 0.496 67 G N 1.261 110.070 108.800 0.015 0.000 2.162 67 G HA2 -0.279 3.796 3.960 0.192 0.000 0.260 67 G HA3 -0.279 3.796 3.960 0.192 0.000 0.260 67 G C 0.599 175.506 174.900 0.013 0.000 0.976 67 G CA 0.376 45.481 45.100 0.008 0.000 0.655 67 G HN 0.295 nan 8.290 nan 0.000 0.533 68 T N 1.079 115.649 114.554 0.027 0.000 2.851 68 T HA 0.292 4.757 4.350 0.192 0.000 0.298 68 T C 0.708 175.415 174.700 0.012 0.000 0.977 68 T CA -0.001 62.121 62.100 0.037 0.000 1.126 68 T CB 0.993 69.904 68.868 0.073 0.000 0.916 68 T HN 0.485 nan 8.240 nan 0.000 0.529 69 N N 2.720 121.418 118.700 -0.004 0.000 2.356 69 N HA -0.028 4.827 4.740 0.192 0.000 0.252 69 N C 0.318 175.812 175.510 -0.027 0.000 1.241 69 N CA -0.038 52.996 53.050 -0.027 0.000 0.861 69 N CB 0.347 38.814 38.487 -0.033 0.000 1.075 69 N HN 0.549 nan 8.380 nan 0.000 0.461 70 L N 1.919 123.114 121.223 -0.046 0.000 2.766 70 L HA 0.121 4.576 4.340 0.192 0.000 0.242 70 L C 0.504 177.359 176.870 -0.025 0.000 1.136 70 L CA -0.018 54.801 54.840 -0.035 0.000 0.933 70 L CB -0.023 41.979 42.059 -0.094 0.000 1.241 70 L HN 0.671 nan 8.230 nan 0.000 0.522 71 E N 0.974 121.157 120.200 -0.030 0.000 2.791 71 E HA -0.215 4.250 4.350 0.192 0.000 0.271 71 E C -0.835 175.751 176.600 -0.023 0.000 1.044 71 E CA 0.683 57.084 56.400 0.003 0.000 0.814 71 E CB -1.393 28.344 29.700 0.063 0.000 1.400 71 E HN 0.395 nan 8.360 nan 0.000 0.423 72 L N -0.458 120.717 121.223 -0.080 0.000 2.381 72 L HA 0.624 5.080 4.340 0.192 0.000 0.268 72 L C -0.104 176.690 176.870 -0.126 0.000 0.997 72 L CA -0.835 53.947 54.840 -0.097 0.000 0.818 72 L CB 2.393 44.382 42.059 -0.116 0.000 1.310 72 L HN -0.090 nan 8.230 nan 0.000 0.416 73 T N 3.521 118.015 114.554 -0.100 0.000 2.809 73 T HA 0.539 5.004 4.350 0.192 0.000 0.284 73 T C -0.307 174.392 174.700 -0.001 0.000 0.992 73 T CA -0.455 61.600 62.100 -0.075 0.000 0.957 73 T CB 1.119 69.933 68.868 -0.089 0.000 0.942 73 T HN 0.254 nan 8.240 nan 0.000 0.439 74 L N 5.015 126.262 121.223 0.041 0.000 2.326 74 L HA 0.677 5.133 4.340 0.192 0.000 0.278 74 L C -0.135 176.964 176.870 0.382 0.000 1.092 74 L CA -0.916 54.057 54.840 0.222 0.000 0.810 74 L CB 0.694 42.803 42.059 0.084 0.000 1.153 74 L HN 0.483 nan 8.230 nan 0.000 0.439 75 L N 0.800 122.273 121.223 0.417 0.000 2.408 75 L HA 0.635 5.090 4.340 0.192 0.000 0.268 75 L C -0.763 176.086 176.870 -0.034 0.000 0.986 75 L CA -0.872 54.083 54.840 0.192 0.000 0.820 75 L CB 2.037 44.141 42.059 0.075 0.000 1.303 75 L HN 0.519 nan 8.230 nan 0.000 0.411 76 K N 4.141 124.239 120.400 -0.505 0.000 2.263 76 K HA 0.584 5.019 4.320 0.192 0.000 0.272 76 K C -1.142 175.212 176.600 -0.410 0.000 1.033 76 K CA -0.571 55.179 56.287 -0.894 0.000 0.884 76 K CB 1.115 32.784 32.500 -1.385 0.000 1.107 76 K HN 0.735 nan 8.250 nan 0.000 0.460 77 L N 3.036 124.085 121.223 -0.289 0.000 2.357 77 L HA 0.237 4.692 4.340 0.192 0.000 0.273 77 L C 0.443 177.200 176.870 -0.189 0.000 1.080 77 L CA -0.930 53.807 54.840 -0.171 0.000 0.803 77 L CB 0.860 42.864 42.059 -0.093 0.000 1.174 77 L HN 0.609 nan 8.230 nan 0.000 0.443 78 N N 3.184 121.803 118.700 -0.136 0.000 2.663 78 N HA 0.205 5.060 4.740 0.192 0.000 0.250 78 N C -0.876 174.564 175.510 -0.117 0.000 1.129 78 N CA 0.008 52.985 53.050 -0.121 0.000 0.995 78 N CB 0.030 38.464 38.487 -0.088 0.000 1.324 78 N HN 0.551 nan 8.380 nan 0.000 0.512 79 R N 2.347 122.758 120.500 -0.148 0.000 2.626 79 R HA 0.355 4.810 4.340 0.192 0.000 0.274 79 R C 0.182 176.385 176.300 -0.161 0.000 1.031 79 R CA -0.628 55.378 56.100 -0.157 0.000 0.898 79 R CB 0.786 30.957 30.300 -0.215 0.000 1.222 79 R HN 0.295 nan 8.270 nan 0.000 0.455 80 N N 1.319 119.941 118.700 -0.131 0.000 2.207 80 N HA -0.104 4.751 4.740 0.192 0.000 0.182 80 N C -0.189 175.240 175.510 -0.136 0.000 1.020 80 N CA 0.732 53.714 53.050 -0.114 0.000 0.858 80 N CB 0.097 38.535 38.487 -0.081 0.000 0.991 80 N HN 0.580 nan 8.380 nan 0.000 0.427 81 E N 1.677 121.782 120.200 -0.158 0.000 2.384 81 E HA 0.018 4.483 4.350 0.192 0.000 0.266 81 E C -0.585 175.848 176.600 -0.278 0.000 1.012 81 E CA 0.146 56.440 56.400 -0.176 0.000 0.901 81 E CB 0.578 30.178 29.700 -0.167 0.000 0.967 81 E HN 0.027 nan 8.360 nan 0.000 0.435 82 K N 3.268 123.540 120.400 -0.213 0.000 2.110 82 K HA 0.240 4.675 4.320 0.192 0.000 0.263 82 K C -0.651 175.829 176.600 -0.200 0.000 0.975 82 K CA -0.744 55.403 56.287 -0.234 0.000 0.895 82 K CB 0.788 33.241 32.500 -0.077 0.000 1.060 82 K HN 0.326 nan 8.250 nan 0.000 0.448 83 F N 1.699 121.649 119.950 -0.001 0.000 2.459 83 F HA 0.100 4.761 4.527 0.224 0.000 0.346 83 F C 1.389 177.217 175.800 0.048 0.000 1.128 83 F CA -0.279 57.731 58.000 0.018 0.000 1.268 83 F CB 0.300 39.314 39.000 0.023 0.000 1.161 83 F HN 0.258 nan 8.300 nan 0.000 0.583 84 R N 2.642 123.293 120.500 0.253 0.000 2.489 84 R HA -0.025 4.430 4.340 0.192 0.000 0.287 84 R C -0.710 175.713 176.300 0.205 0.000 1.053 84 R CA -0.339 55.866 56.100 0.175 0.000 1.036 84 R CB 0.226 30.601 30.300 0.124 0.000 0.966 84 R HN 0.627 nan 8.270 nan 0.000 0.432 85 D N 5.121 125.640 120.400 0.197 0.000 2.346 85 D HA -0.021 4.734 4.640 0.192 0.000 0.260 85 D C 0.970 177.371 176.300 0.170 0.000 1.252 85 D CA -0.127 53.995 54.000 0.203 0.000 0.895 85 D CB 0.219 41.122 40.800 0.173 0.000 1.097 85 D HN 0.627 nan 8.370 nan 0.000 0.489 86 I N 0.705 121.375 120.570 0.165 0.000 3.914 86 I HA 0.269 4.554 4.170 0.192 0.000 0.333 86 I C 1.448 177.663 176.117 0.163 0.000 1.449 86 I CA -0.675 60.792 61.300 0.279 0.000 1.135 86 I CB 0.254 38.415 38.000 0.270 0.000 1.073 86 I HN 0.046 nan 8.210 nan 0.000 0.401 87 R N 1.690 122.197 120.500 0.012 0.000 2.152 87 R HA -0.027 4.429 4.340 0.192 0.000 0.232 87 R C 2.272 178.533 176.300 -0.066 0.000 1.117 87 R CA 1.436 57.502 56.100 -0.056 0.000 0.981 87 R CB -0.342 29.887 30.300 -0.118 0.000 0.870 87 R HN 0.631 nan 8.270 nan 0.000 0.451 88 G N -0.236 108.473 108.800 -0.153 0.000 2.498 88 G HA2 -0.202 3.873 3.960 0.192 0.000 0.219 88 G HA3 -0.202 3.873 3.960 0.192 0.000 0.219 88 G C 0.825 175.507 174.900 -0.363 0.000 1.119 88 G CA 0.335 45.259 45.100 -0.292 0.000 0.766 88 G HN 0.220 nan 8.290 nan 0.000 0.552 89 F N 0.229 120.195 119.950 0.026 0.000 2.765 89 F HA 0.403 5.040 4.527 0.183 0.000 0.302 89 F C 0.948 176.761 175.800 0.023 0.000 1.111 89 F CA -0.258 57.773 58.000 0.051 0.000 1.359 89 F CB 0.178 39.271 39.000 0.155 0.000 1.097 89 F HN -0.098 nan 8.300 nan 0.000 0.577 90 L N 0.523 121.821 121.223 0.126 0.000 2.289 90 L HA 0.593 5.048 4.340 0.192 0.000 0.285 90 L C 0.507 177.395 176.870 0.030 0.000 1.049 90 L CA -0.994 53.892 54.840 0.077 0.000 0.804 90 L CB 0.941 43.035 42.059 0.058 0.000 1.195 90 L HN -0.049 nan 8.230 nan 0.000 0.428 91 A N 3.393 126.228 122.820 0.025 0.000 2.313 91 A HA 0.282 4.717 4.320 0.192 0.000 0.261 91 A C 0.932 178.509 177.584 -0.011 0.000 1.090 91 A CA -0.280 51.760 52.037 0.005 0.000 0.807 91 A CB 0.465 19.472 19.000 0.013 0.000 1.055 91 A HN 0.878 nan 8.150 nan 0.000 0.492 92 K N -0.113 120.282 120.400 -0.009 0.000 2.296 92 K HA -0.006 4.429 4.320 0.192 0.000 0.200 92 K C 0.347 176.948 176.600 0.002 0.000 1.048 92 K CA 1.401 57.687 56.287 -0.002 0.000 0.966 92 K CB 0.087 32.582 32.500 -0.008 0.000 0.754 92 K HN 0.890 nan 8.250 nan 0.000 0.466 93 E N 0.296 120.497 120.200 0.002 0.000 2.446 93 E HA 0.247 4.713 4.350 0.192 0.000 0.276 93 E C -1.385 175.230 176.600 0.025 0.000 0.969 93 E CA -1.013 55.396 56.400 0.014 0.000 0.800 93 E CB 0.904 30.612 29.700 0.014 0.000 1.341 93 E HN -0.196 nan 8.360 nan 0.000 0.460 94 E N 0.731 120.957 120.200 0.044 0.000 2.558 94 E HA 0.116 4.582 4.350 0.192 0.000 0.255 94 E C -0.205 176.430 176.600 0.059 0.000 0.968 94 E CA 0.177 56.616 56.400 0.065 0.000 0.939 94 E CB 0.599 30.350 29.700 0.085 0.000 0.921 94 E HN 0.407 nan 8.360 nan 0.000 0.477 95 V N 0.292 120.245 119.914 0.064 0.000 2.439 95 V HA 0.427 4.663 4.120 0.192 0.000 0.282 95 V C 0.027 176.161 176.094 0.068 0.000 1.039 95 V CA -0.715 61.617 62.300 0.053 0.000 0.913 95 V CB 1.434 33.282 31.823 0.041 0.000 0.983 95 V HN 0.518 nan 8.190 nan 0.000 0.460 96 E N 2.830 123.065 120.200 0.058 0.000 2.195 96 E HA 0.766 5.231 4.350 0.192 0.000 0.271 96 E C -1.234 175.394 176.600 0.045 0.000 0.923 96 E CA -0.634 55.806 56.400 0.067 0.000 0.790 96 E CB 2.669 32.410 29.700 0.069 0.000 1.155 96 E HN 0.666 nan 8.360 nan 0.000 0.402 97 V N 2.628 122.570 119.914 0.047 0.000 3.147 97 V HA 0.152 4.387 4.120 0.192 0.000 0.306 97 V C -0.480 175.635 176.094 0.035 0.000 1.209 97 V CA -0.475 61.841 62.300 0.027 0.000 1.023 97 V CB 2.323 34.150 31.823 0.005 0.000 1.059 97 V HN 0.776 nan 8.190 nan 0.000 0.435 98 N N 1.551 120.266 118.700 0.024 0.000 2.376 98 N HA 0.138 4.993 4.740 0.192 0.000 0.177 98 N C -0.558 174.967 175.510 0.025 0.000 1.024 98 N CA 0.395 53.462 53.050 0.029 0.000 0.893 98 N CB 0.323 38.823 38.487 0.022 0.000 0.980 98 N HN 0.549 nan 8.380 nan 0.000 0.439 99 E N 0.357 120.564 120.200 0.011 0.000 2.283 99 E HA 0.493 4.958 4.350 0.192 0.000 0.258 99 E C -1.210 175.384 176.600 -0.011 0.000 0.893 99 E CA -0.318 56.084 56.400 0.004 0.000 0.798 99 E CB 1.922 31.624 29.700 0.003 0.000 1.242 99 E HN 0.129 nan 8.360 nan 0.000 0.414 100 A N 1.981 124.785 122.820 -0.027 0.000 2.387 100 A HA 0.849 5.284 4.320 0.192 0.000 0.303 100 A C -0.793 176.747 177.584 -0.073 0.000 1.145 100 A CA -0.646 51.355 52.037 -0.059 0.000 0.801 100 A CB 1.556 20.488 19.000 -0.113 0.000 1.342 100 A HN 0.255 nan 8.150 nan 0.000 0.440 101 V N 0.734 120.609 119.914 -0.065 0.000 2.656 101 V HA 0.493 4.728 4.120 0.192 0.000 0.307 101 V C -1.105 174.910 176.094 -0.131 0.000 1.051 101 V CA -0.493 61.780 62.300 -0.044 0.000 0.893 101 V CB 1.587 33.482 31.823 0.120 0.000 0.999 101 V HN 0.819 nan 8.190 nan 0.000 0.426 102 L N 4.463 125.543 121.223 -0.237 0.000 2.296 102 L HA 0.893 5.348 4.340 0.192 0.000 0.286 102 L C 0.132 176.842 176.870 -0.267 0.000 1.023 102 L CA -0.084 54.563 54.840 -0.321 0.000 0.812 102 L CB 1.144 42.868 42.059 -0.559 0.000 1.223 102 L HN 0.782 nan 8.230 nan 0.000 0.421 103 A N 6.472 129.137 122.820 -0.260 0.000 2.318 103 A HA 0.821 5.256 4.320 0.192 0.000 0.324 103 A C -0.810 176.554 177.584 -0.368 0.000 1.170 103 A CA -0.427 51.340 52.037 -0.451 0.000 0.810 103 A CB 0.470 19.221 19.000 -0.414 0.000 1.198 103 A HN 0.692 nan 8.150 nan 0.000 0.484 104 I N 1.837 122.162 120.570 -0.408 0.000 2.608 104 I HA 0.423 4.708 4.170 0.192 0.000 0.295 104 I C -0.454 175.560 176.117 -0.172 0.000 1.049 104 I CA -0.517 60.653 61.300 -0.217 0.000 1.063 104 I CB 2.548 40.440 38.000 -0.180 0.000 1.248 104 I HN 0.657 nan 8.210 nan 0.000 0.424 105 N N 3.380 122.041 118.700 -0.064 0.000 2.653 105 N HA 0.420 5.275 4.740 0.192 0.000 0.261 105 N C -1.130 174.391 175.510 0.018 0.000 1.216 105 N CA -0.335 52.697 53.050 -0.030 0.000 0.784 105 N CB 1.105 39.558 38.487 -0.057 0.000 1.327 105 N HN 0.763 nan 8.380 nan 0.000 0.539 106 T N -1.378 113.202 114.554 0.044 0.000 2.804 106 T HA 0.383 4.848 4.350 0.192 0.000 0.290 106 T C 1.177 175.867 174.700 -0.016 0.000 1.099 106 T CA -0.038 62.072 62.100 0.017 0.000 1.011 106 T CB 0.703 69.577 68.868 0.010 0.000 1.291 106 T HN 0.167 nan 8.240 nan 0.000 0.523 107 S N -0.156 115.513 115.700 -0.050 0.000 2.423 107 S HA -0.109 4.476 4.470 0.192 0.000 0.231 107 S C 1.767 176.289 174.600 -0.130 0.000 1.014 107 S CA 1.137 59.295 58.200 -0.070 0.000 0.965 107 S CB -0.595 62.565 63.200 -0.068 0.000 0.785 107 S HN 0.806 nan 8.310 nan 0.000 0.495 108 K N 0.339 120.604 120.400 -0.225 0.000 2.137 108 K HA 0.135 4.570 4.320 0.192 0.000 0.202 108 K C -0.522 175.744 176.600 -0.557 0.000 1.052 108 K CA 0.621 56.626 56.287 -0.470 0.000 0.961 108 K CB 0.044 32.125 32.500 -0.699 0.000 0.741 108 K HN 0.486 nan 8.250 nan 0.000 0.452 109 F N 2.046 121.974 119.950 -0.036 0.000 2.564 109 F HA 0.353 4.994 4.527 0.190 0.000 0.361 109 F C -2.485 173.288 175.800 -0.045 0.000 1.161 109 F CA -2.566 55.412 58.000 -0.037 0.000 1.198 109 F CB 1.620 40.592 39.000 -0.046 0.000 1.424 109 F HN -0.121 nan 8.300 nan 0.000 0.517 110 P HA 0.193 nan 4.420 nan 0.000 0.287 110 P C -0.419 176.919 177.300 0.063 0.000 1.281 110 P CA -0.191 62.945 63.100 0.061 0.000 0.781 110 P CB 0.620 32.342 31.700 0.037 0.000 0.903 111 N N 1.063 119.777 118.700 0.023 0.000 2.725 111 N HA -0.187 4.668 4.740 0.192 0.000 0.251 111 N C -0.645 174.904 175.510 0.064 0.000 1.031 111 N CA 1.116 54.194 53.050 0.047 0.000 0.720 111 N CB -1.570 36.996 38.487 0.132 0.000 0.930 111 N HN 0.538 nan 8.380 nan 0.000 0.543 112 M N 0.258 119.789 119.600 -0.115 0.000 2.404 112 M HA 0.415 5.010 4.480 0.192 0.000 0.338 112 M C -0.647 175.452 176.300 -0.335 0.000 1.150 112 M CA -0.464 54.798 55.300 -0.062 0.000 1.016 112 M CB 1.251 33.844 32.600 -0.011 0.000 1.672 112 M HN 0.035 nan 8.290 nan 0.000 0.448 113 Y N 2.875 123.194 120.300 0.032 0.000 2.425 113 Y HA 0.652 5.318 4.550 0.195 0.000 0.344 113 Y C -0.591 175.291 175.900 -0.030 0.000 0.969 113 Y CA -0.777 57.346 58.100 0.038 0.000 1.052 113 Y CB 1.439 40.057 38.460 0.264 0.000 1.215 113 Y HN 0.482 nan 8.280 nan 0.000 0.451 114 I N 5.500 126.060 120.570 -0.016 0.000 2.447 114 I HA 0.363 4.649 4.170 0.192 0.000 0.287 114 I C -2.604 173.435 176.117 -0.131 0.000 1.023 114 I CA -2.375 58.846 61.300 -0.131 0.000 1.083 114 I CB 2.396 40.175 38.000 -0.368 0.000 1.245 114 I HN 0.319 nan 8.210 nan 0.000 0.434 115 P HA 0.058 nan 4.420 nan 0.000 0.281 115 P C 0.487 177.742 177.300 -0.074 0.000 1.286 115 P CA -0.090 62.976 63.100 -0.057 0.000 0.772 115 P CB 1.399 33.078 31.700 -0.035 0.000 0.862 116 V N 0.384 120.237 119.914 -0.101 0.000 3.578 116 V HA 0.432 4.668 4.120 0.192 0.000 0.290 116 V C 0.980 177.117 176.094 0.072 0.000 1.376 116 V CA 0.623 62.907 62.300 -0.027 0.000 1.083 116 V CB -0.824 30.915 31.823 -0.141 0.000 0.911 116 V HN 0.773 nan 8.190 nan 0.000 0.433 117 G N 1.156 109.975 108.800 0.032 0.000 2.528 117 G HA2 -0.358 3.717 3.960 0.192 0.000 0.262 117 G HA3 -0.358 3.717 3.960 0.192 0.000 0.262 117 G C -0.101 174.840 174.900 0.068 0.000 1.200 117 G CA 0.482 45.615 45.100 0.056 0.000 0.951 117 G HN 0.940 nan 8.290 nan 0.000 0.566 118 Q N -0.285 119.571 119.800 0.094 0.000 2.313 118 Q HA 0.488 4.944 4.340 0.192 0.000 0.266 118 Q C -0.151 175.943 176.000 0.158 0.000 0.989 118 Q CA -0.393 55.471 55.803 0.102 0.000 0.890 118 Q CB 0.837 29.631 28.738 0.094 0.000 1.200 118 Q HN 0.622 nan 8.270 nan 0.000 0.396 119 V N 4.182 124.181 119.914 0.141 0.000 2.435 119 V HA 0.432 4.667 4.120 0.192 0.000 0.290 119 V C -0.024 176.179 176.094 0.181 0.000 1.030 119 V CA -0.504 61.920 62.300 0.207 0.000 0.881 119 V CB 1.551 33.462 31.823 0.147 0.000 0.983 119 V HN 0.985 nan 8.190 nan 0.000 0.445 120 T N 0.754 115.438 114.554 0.217 0.000 2.863 120 T HA 0.511 4.977 4.350 0.192 0.000 0.285 120 T C -0.451 174.376 174.700 0.212 0.000 1.009 120 T CA -0.735 61.478 62.100 0.188 0.000 0.989 120 T CB 1.859 70.841 68.868 0.191 0.000 1.004 120 T HN 0.694 nan 8.240 nan 0.000 0.455 121 E N 1.957 122.260 120.200 0.171 0.000 2.104 121 E HA 0.098 4.563 4.350 0.192 0.000 0.278 121 E C -0.558 176.156 176.600 0.190 0.000 1.127 121 E CA -0.418 56.081 56.400 0.166 0.000 0.897 121 E CB 0.292 30.058 29.700 0.111 0.000 1.043 121 E HN 0.777 nan 8.360 nan 0.000 0.410 122 Y N 5.026 125.376 120.300 0.084 0.000 2.389 122 Y HA 0.178 4.841 4.550 0.188 0.000 0.292 122 Y C 1.305 177.248 175.900 0.071 0.000 1.117 122 Y CA 1.485 59.625 58.100 0.066 0.000 1.195 122 Y CB 0.557 39.045 38.460 0.046 0.000 1.076 122 Y HN 0.827 nan 8.280 nan 0.000 0.548 123 G N 0.441 109.332 108.800 0.151 0.000 3.298 123 G HA2 -0.342 3.733 3.960 0.192 0.000 0.260 123 G HA3 -0.342 3.733 3.960 0.192 0.000 0.260 123 G C -0.232 174.753 174.900 0.142 0.000 1.681 123 G CA -0.032 45.130 45.100 0.103 0.000 1.094 123 G HN 0.356 nan 8.290 nan 0.000 0.575 124 F N 2.716 122.652 119.950 -0.023 0.000 2.427 124 F HA 0.770 5.417 4.527 0.199 0.000 0.352 124 F C 0.178 176.001 175.800 0.038 0.000 1.100 124 F CA -0.500 57.498 58.000 -0.004 0.000 1.191 124 F CB 0.601 39.579 39.000 -0.037 0.000 1.128 124 F HN 0.432 nan 8.300 nan 0.000 0.533 125 L N 5.573 126.303 121.223 -0.820 0.000 2.445 125 L HA 0.294 4.749 4.340 0.192 0.000 0.262 125 L C -1.010 175.318 176.870 -0.903 0.000 0.974 125 L CA -1.063 53.408 54.840 -0.614 0.000 0.822 125 L CB 2.082 43.844 42.059 -0.495 0.000 1.339 125 L HN 0.556 nan 8.230 nan 0.000 0.409 126 N N 3.707 122.109 118.700 -0.496 0.000 2.439 126 N HA 0.339 5.194 4.740 0.192 0.000 0.249 126 N C -1.248 174.120 175.510 -0.237 0.000 1.003 126 N CA -0.286 52.575 53.050 -0.315 0.000 0.942 126 N CB 0.823 39.281 38.487 -0.048 0.000 1.115 126 N HN 0.515 nan 8.380 nan 0.000 0.505 127 L N 3.110 124.198 121.223 -0.224 0.000 2.270 127 L HA 0.314 4.769 4.340 0.192 0.000 0.286 127 L C 1.387 178.210 176.870 -0.079 0.000 1.059 127 L CA -0.635 54.114 54.840 -0.151 0.000 0.839 127 L CB 0.931 42.918 42.059 -0.121 0.000 1.221 127 L HN 0.778 nan 8.230 nan 0.000 0.431 128 G N 2.306 111.072 108.800 -0.057 0.000 2.203 128 G HA2 -0.220 3.855 3.960 0.192 0.000 0.263 128 G HA3 -0.220 3.855 3.960 0.192 0.000 0.263 128 G C 0.903 175.789 174.900 -0.024 0.000 1.012 128 G CA 0.552 45.633 45.100 -0.032 0.000 0.749 128 G HN 1.199 nan 8.290 nan 0.000 0.512 129 G N -2.979 105.804 108.800 -0.028 0.000 2.201 129 G HA2 -0.022 4.054 3.960 0.192 0.000 0.212 129 G HA3 -0.022 4.054 3.960 0.192 0.000 0.212 129 G C 0.230 175.123 174.900 -0.012 0.000 0.994 129 G CA 0.525 45.620 45.100 -0.009 0.000 0.644 129 G HN 1.588 nan 8.290 nan 0.000 0.508 130 T N 4.336 118.867 114.554 -0.038 0.000 2.743 130 T HA 0.564 5.030 4.350 0.192 0.000 0.292 130 T C -2.465 172.181 174.700 -0.091 0.000 0.972 130 T CA -0.982 61.094 62.100 -0.041 0.000 0.967 130 T CB 2.370 71.214 68.868 -0.040 0.000 0.926 130 T HN 0.137 nan 8.240 nan 0.000 0.459 131 P HA 0.248 nan 4.420 nan 0.000 0.267 131 P C -0.582 176.609 177.300 -0.182 0.000 1.205 131 P CA -0.103 62.938 63.100 -0.097 0.000 0.765 131 P CB 0.452 32.291 31.700 0.231 0.000 0.828 132 T N 3.051 117.338 114.554 -0.443 0.000 2.909 132 T HA 0.433 4.898 4.350 0.192 0.000 0.299 132 T C -0.305 174.248 174.700 -0.244 0.000 1.073 132 T CA -0.710 61.237 62.100 -0.256 0.000 0.999 132 T CB 2.072 70.801 68.868 -0.232 0.000 1.098 132 T HN 0.230 nan 8.240 nan 0.000 0.477 133 K N 0.675 121.048 120.400 -0.046 0.000 2.346 133 K HA 0.660 5.095 4.320 0.192 0.000 0.238 133 K C -0.210 176.433 176.600 0.072 0.000 1.039 133 K CA -1.142 55.174 56.287 0.048 0.000 0.861 133 K CB 1.311 33.883 32.500 0.119 0.000 1.278 133 K HN 0.540 nan 8.250 nan 0.000 0.460 134 R N 0.324 120.889 120.500 0.108 0.000 3.531 134 R HA -0.144 4.311 4.340 0.192 0.000 0.280 134 R C -0.553 175.833 176.300 0.143 0.000 1.130 134 R CA 0.412 56.591 56.100 0.132 0.000 0.757 134 R CB -1.495 28.904 30.300 0.164 0.000 1.218 134 R HN 0.435 nan 8.270 nan 0.000 0.454 135 M N 1.398 121.078 119.600 0.134 0.000 2.180 135 M HA 0.302 4.898 4.480 0.192 0.000 0.358 135 M C 0.441 176.872 176.300 0.219 0.000 1.233 135 M CA 0.063 55.460 55.300 0.162 0.000 1.114 135 M CB 0.846 33.501 32.600 0.091 0.000 1.594 135 M HN 0.126 nan 8.290 nan 0.000 0.467 136 L N 3.947 125.326 121.223 0.260 0.000 2.309 136 L HA 0.634 5.089 4.340 0.192 0.000 0.282 136 L C -0.252 176.805 176.870 0.312 0.000 1.036 136 L CA -0.337 54.684 54.840 0.303 0.000 0.806 136 L CB 1.686 43.943 42.059 0.331 0.000 1.220 136 L HN 0.700 nan 8.230 nan 0.000 0.429 137 M N 3.554 123.309 119.600 0.259 0.000 2.465 137 M HA 0.579 5.174 4.480 0.192 0.000 0.316 137 M C -1.810 174.589 176.300 0.165 0.000 1.121 137 M CA -0.469 54.861 55.300 0.050 0.000 0.934 137 M CB 2.069 34.649 32.600 -0.033 0.000 1.692 137 M HN 0.511 nan 8.290 nan 0.000 0.444 138 Y N 0.173 120.586 120.300 0.188 0.000 2.624 138 Y HA 0.538 5.195 4.550 0.179 0.000 0.334 138 Y C -1.758 174.290 175.900 0.246 0.000 1.155 138 Y CA -1.461 56.752 58.100 0.189 0.000 1.046 138 Y CB 0.900 39.464 38.460 0.174 0.000 1.316 138 Y HN 0.679 nan 8.280 nan 0.000 0.457 139 N N 1.675 120.583 118.700 0.347 0.000 2.372 139 N HA 0.763 5.619 4.740 0.192 0.000 0.291 139 N C -1.646 174.138 175.510 0.457 0.000 1.024 139 N CA -0.696 52.527 53.050 0.288 0.000 0.873 139 N CB 1.962 40.553 38.487 0.173 0.000 1.206 139 N HN 0.654 nan 8.380 nan 0.000 0.486 140 F N -0.671 119.361 119.950 0.137 0.000 2.799 140 F HA 0.492 5.132 4.527 0.188 0.000 0.316 140 F C -3.311 172.546 175.800 0.095 0.000 1.155 140 F CA -2.298 55.776 58.000 0.124 0.000 0.916 140 F CB 0.829 39.881 39.000 0.087 0.000 1.294 140 F HN 0.202 nan 8.300 nan 0.000 0.447 141 P HA 0.189 nan 4.420 nan 0.000 0.273 141 P C -0.223 176.743 177.300 -0.557 0.000 1.319 141 P CA 0.082 62.975 63.100 -0.345 0.000 0.885 141 P CB 0.566 32.222 31.700 -0.073 0.000 1.015 142 T N 2.400 116.447 114.554 -0.845 0.000 2.898 142 T HA 0.444 4.909 4.350 0.192 0.000 0.301 142 T C 0.228 174.753 174.700 -0.293 0.000 1.049 142 T CA -0.595 61.073 62.100 -0.720 0.000 1.095 142 T CB 0.735 69.233 68.868 -0.617 0.000 0.976 142 T HN 0.094 nan 8.240 nan 0.000 0.539 143 R N 0.580 121.002 120.500 -0.129 0.000 2.771 143 R HA 0.704 5.159 4.340 0.192 0.000 0.274 143 R C -0.342 176.014 176.300 0.093 0.000 0.987 143 R CA -0.879 55.225 56.100 0.007 0.000 0.908 143 R CB 1.748 32.115 30.300 0.113 0.000 1.213 143 R HN 0.966 nan 8.270 nan 0.000 0.468 144 A N 0.026 122.915 122.820 0.115 0.000 2.445 144 A HA 0.468 4.904 4.320 0.192 0.000 0.242 144 A C 1.083 178.801 177.584 0.223 0.000 1.075 144 A CA 0.990 53.099 52.037 0.119 0.000 0.777 144 A CB -0.177 18.859 19.000 0.061 0.000 1.013 144 A HN 1.019 nan 8.150 nan 0.000 0.493 145 G N 0.605 109.509 108.800 0.174 0.000 2.159 145 G HA2 -0.218 3.857 3.960 0.192 0.000 0.227 145 G HA3 -0.218 3.857 3.960 0.192 0.000 0.227 145 G C 0.499 175.567 174.900 0.279 0.000 0.986 145 G CA 0.605 45.811 45.100 0.176 0.000 0.651 145 G HN 0.764 nan 8.290 nan 0.000 0.523 146 Q N -0.184 119.766 119.800 0.251 0.000 2.352 146 Q HA 0.557 5.012 4.340 0.192 0.000 0.212 146 Q C 1.541 177.737 176.000 0.325 0.000 0.888 146 Q CA 0.401 56.307 55.803 0.172 0.000 0.934 146 Q CB 0.725 29.461 28.738 -0.004 0.000 1.093 146 Q HN 0.814 nan 8.270 nan 0.000 0.523 147 A N 0.370 123.432 122.820 0.404 0.000 2.498 147 A HA 0.392 4.827 4.320 0.192 0.000 0.239 147 A C 1.240 179.069 177.584 0.409 0.000 1.068 147 A CA 0.981 53.289 52.037 0.452 0.000 0.766 147 A CB -0.249 19.080 19.000 0.549 0.000 1.003 147 A HN 0.498 nan 8.150 nan 0.000 0.497 148 G N 1.349 110.333 108.800 0.308 0.000 2.258 148 G HA2 -0.001 4.074 3.960 0.192 0.000 0.233 148 G HA3 -0.001 4.074 3.960 0.192 0.000 0.233 148 G C 1.061 176.051 174.900 0.150 0.000 1.006 148 G CA 0.364 45.596 45.100 0.220 0.000 0.620 148 G HN 2.101 nan 8.290 nan 0.000 0.511 149 G N -0.296 108.594 108.800 0.151 0.000 2.562 149 G HA2 0.487 4.562 3.960 0.192 0.000 0.233 149 G HA3 0.487 4.562 3.960 0.192 0.000 0.233 149 G C 0.149 175.071 174.900 0.037 0.000 1.266 149 G CA 0.581 45.699 45.100 0.030 0.000 0.852 149 G HN 1.119 nan 8.290 nan 0.000 0.581 150 V N 2.818 122.707 119.914 -0.041 0.000 2.370 150 V HA 0.267 4.503 4.120 0.192 0.000 0.279 150 V C 0.120 176.179 176.094 -0.057 0.000 1.029 150 V CA -0.713 61.570 62.300 -0.028 0.000 0.870 150 V CB 1.155 32.949 31.823 -0.049 0.000 0.984 150 V HN 0.622 nan 8.190 nan 0.000 0.451 151 L N 7.100 128.300 121.223 -0.038 0.000 2.265 151 L HA 0.679 5.135 4.340 0.192 0.000 0.288 151 L C -0.285 176.563 176.870 -0.037 0.000 1.058 151 L CA 0.604 55.376 54.840 -0.113 0.000 0.809 151 L CB 0.758 42.727 42.059 -0.151 0.000 1.179 151 L HN 0.666 nan 8.230 nan 0.000 0.429 152 M N 3.519 123.104 119.600 -0.026 0.000 2.593 152 M HA 0.620 5.215 4.480 0.192 0.000 0.290 152 M C -0.531 175.776 176.300 0.012 0.000 1.244 152 M CA -0.534 54.800 55.300 0.057 0.000 0.857 152 M CB 2.595 35.317 32.600 0.203 0.000 1.738 152 M HN 0.688 nan 8.290 nan 0.000 0.461 153 S N -0.919 114.754 115.700 -0.045 0.000 2.720 153 S HA 0.569 5.154 4.470 0.192 0.000 0.287 153 S C -0.695 173.746 174.600 -0.264 0.000 1.168 153 S CA -0.874 57.272 58.200 -0.089 0.000 0.832 153 S CB 1.440 64.593 63.200 -0.077 0.000 1.166 153 S HN 0.608 nan 8.310 nan 0.000 0.493 154 T N 1.740 116.167 114.554 -0.211 0.000 2.778 154 T HA 0.421 4.886 4.350 0.192 0.000 0.282 154 T C 1.482 175.862 174.700 -0.532 0.000 0.983 154 T CA 1.261 63.173 62.100 -0.314 0.000 1.193 154 T CB -0.586 68.202 68.868 -0.134 0.000 0.938 154 T HN 1.854 nan 8.240 nan 0.000 0.523 155 G N 3.333 111.482 108.800 -1.084 0.000 2.168 155 G HA2 -0.275 3.800 3.960 0.192 0.000 0.263 155 G HA3 -0.275 3.800 3.960 0.192 0.000 0.263 155 G C -0.024 174.577 174.900 -0.498 0.000 0.977 155 G CA 0.353 44.997 45.100 -0.760 0.000 0.659 155 G HN 0.689 nan 8.290 nan 0.000 0.533 156 K N -0.526 119.462 120.400 -0.687 0.000 2.468 156 K HA 0.595 5.031 4.320 0.192 0.000 0.252 156 K C -0.732 175.884 176.600 0.025 0.000 0.932 156 K CA -0.935 55.268 56.287 -0.139 0.000 0.794 156 K CB 3.178 35.624 32.500 -0.089 0.000 1.241 156 K HN 0.006 nan 8.250 nan 0.000 0.428 157 V N 5.176 125.200 119.914 0.184 0.000 2.333 157 V HA 0.146 4.381 4.120 0.192 0.000 0.274 157 V C 1.066 177.221 176.094 0.103 0.000 1.028 157 V CA -0.342 62.054 62.300 0.160 0.000 0.851 157 V CB 0.740 32.656 31.823 0.155 0.000 1.000 157 V HN 0.761 nan 8.190 nan 0.000 0.456 158 L N 3.703 124.970 121.223 0.072 0.000 2.202 158 L HA 0.419 4.875 4.340 0.192 0.000 0.205 158 L C 1.115 178.045 176.870 0.099 0.000 1.083 158 L CA 1.125 56.007 54.840 0.070 0.000 0.790 158 L CB -0.066 42.021 42.059 0.047 0.000 0.942 158 L HN 0.791 nan 8.230 nan 0.000 0.452 159 G N -0.523 108.338 108.800 0.101 0.000 2.349 159 G HA2 0.396 4.471 3.960 0.192 0.000 0.294 159 G HA3 0.396 4.471 3.960 0.192 0.000 0.294 159 G C -1.787 173.193 174.900 0.133 0.000 1.380 159 G CA -0.580 44.604 45.100 0.141 0.000 0.811 159 G HN -0.201 nan 8.290 nan 0.000 0.519 160 I N 0.998 121.666 120.570 0.164 0.000 2.406 160 I HA 0.296 4.582 4.170 0.192 0.000 0.290 160 I C 0.010 176.257 176.117 0.217 0.000 0.999 160 I CA -0.882 60.514 61.300 0.160 0.000 1.124 160 I CB 1.208 39.285 38.000 0.127 0.000 1.289 160 I HN 0.695 nan 8.210 nan 0.000 0.441 161 H N 5.749 124.903 119.070 0.139 0.000 3.004 161 H HA 0.213 4.878 4.556 0.182 0.000 0.316 161 H C 0.741 176.163 175.328 0.157 0.000 1.014 161 H CA 0.351 56.506 56.048 0.178 0.000 1.454 161 H CB 0.981 30.838 29.762 0.159 0.000 1.472 161 H HN 0.388 nan 8.280 nan 0.000 0.571 162 V N 1.833 121.619 119.914 -0.214 0.000 3.556 162 V HA 0.585 4.820 4.120 0.192 0.000 0.287 162 V C 0.793 176.808 176.094 -0.131 0.000 1.422 162 V CA 0.610 62.915 62.300 0.008 0.000 1.038 162 V CB 0.045 31.977 31.823 0.181 0.000 0.850 162 V HN 0.897 nan 8.190 nan 0.000 0.437 163 G N -1.461 106.817 108.800 -0.869 0.000 2.368 163 G HA2 0.617 4.692 3.960 0.192 0.000 0.293 163 G HA3 0.617 4.692 3.960 0.192 0.000 0.293 163 G C -0.838 173.162 174.900 -1.500 0.000 1.467 163 G CA -0.002 44.594 45.100 -0.839 0.000 0.804 163 G HN 0.991 nan 8.290 nan 0.000 0.535 164 G N -0.842 107.530 108.800 -0.714 0.000 2.718 164 G HA2 0.607 4.683 3.960 0.192 0.000 0.295 164 G HA3 0.607 4.683 3.960 0.192 0.000 0.295 164 G C -1.592 173.217 174.900 -0.152 0.000 1.421 164 G CA -0.527 44.277 45.100 -0.494 0.000 0.902 164 G HN 0.836 nan 8.290 nan 0.000 0.501 165 N N 0.930 119.589 118.700 -0.068 0.000 2.549 165 N HA 0.465 5.321 4.740 0.192 0.000 0.281 165 N C 0.837 176.288 175.510 -0.099 0.000 1.084 165 N CA 0.305 53.340 53.050 -0.025 0.000 0.862 165 N CB 1.372 39.898 38.487 0.064 0.000 1.333 165 N HN 1.371 nan 8.380 nan 0.000 0.523 166 G N 2.982 111.689 108.800 -0.154 0.000 2.596 166 G HA2 -0.346 3.730 3.960 0.192 0.000 0.304 166 G HA3 -0.346 3.730 3.960 0.192 0.000 0.304 166 G C 0.211 174.866 174.900 -0.408 0.000 1.189 166 G CA 0.126 45.093 45.100 -0.222 0.000 0.986 166 G HN 0.816 nan 8.290 nan 0.000 0.548 167 H N 1.719 120.701 119.070 -0.146 0.000 2.537 167 H HA 0.315 4.986 4.556 0.192 0.000 0.295 167 H C 0.983 176.202 175.328 -0.181 0.000 1.054 167 H CA 0.825 56.767 56.048 -0.177 0.000 1.156 167 H CB 0.498 30.209 29.762 -0.085 0.000 1.468 167 H HN 0.469 nan 8.280 nan 0.000 0.551 168 Q N 0.614 120.336 119.800 -0.131 0.000 2.327 168 Q HA 0.469 4.924 4.340 0.192 0.000 0.270 168 Q C -0.425 175.462 176.000 -0.187 0.000 1.022 168 Q CA -0.787 54.954 55.803 -0.103 0.000 0.773 168 Q CB 1.815 30.531 28.738 -0.036 0.000 1.251 168 Q HN 0.390 nan 8.270 nan 0.000 0.457 169 G N 2.417 111.060 108.800 -0.261 0.000 2.441 169 G HA2 0.725 4.800 3.960 0.192 0.000 0.334 169 G HA3 0.725 4.800 3.960 0.192 0.000 0.334 169 G C -1.194 173.302 174.900 -0.673 0.000 1.161 169 G CA -0.560 44.312 45.100 -0.380 0.000 0.935 169 G HN 0.569 nan 8.290 nan 0.000 0.488 170 F N -0.951 118.754 119.950 -0.410 0.000 2.608 170 F HA 0.794 5.429 4.527 0.180 0.000 0.309 170 F C -0.316 175.474 175.800 -0.016 0.000 1.103 170 F CA -1.314 56.516 58.000 -0.284 0.000 0.954 170 F CB 1.745 40.627 39.000 -0.197 0.000 1.267 170 F HN 0.376 nan 8.300 nan 0.000 0.444 171 S N 0.948 116.883 115.700 0.391 0.000 2.536 171 S HA 0.829 5.414 4.470 0.192 0.000 0.298 171 S C -0.536 174.233 174.600 0.282 0.000 1.083 171 S CA -0.702 57.709 58.200 0.351 0.000 0.995 171 S CB 1.840 65.295 63.200 0.425 0.000 1.058 171 S HN 1.001 nan 8.310 nan 0.000 0.488 172 A N 1.917 124.871 122.820 0.222 0.000 2.409 172 A HA 0.662 5.098 4.320 0.192 0.000 0.267 172 A C 0.485 178.196 177.584 0.212 0.000 1.127 172 A CA -0.442 51.711 52.037 0.195 0.000 0.795 172 A CB -0.184 18.908 19.000 0.153 0.000 1.061 172 A HN 1.047 nan 8.150 nan 0.000 0.502 173 A N 2.107 125.054 122.820 0.211 0.000 2.511 173 A HA 0.412 4.847 4.320 0.192 0.000 0.242 173 A C -0.052 177.667 177.584 0.224 0.000 1.069 173 A CA -0.104 52.046 52.037 0.188 0.000 0.763 173 A CB -0.145 18.946 19.000 0.152 0.000 1.001 173 A HN 1.214 nan 8.150 nan 0.000 0.498 174 L N 4.337 125.669 121.223 0.181 0.000 2.287 174 L HA 0.417 4.873 4.340 0.192 0.000 0.280 174 L C -0.457 176.457 176.870 0.073 0.000 1.055 174 L CA 0.166 55.145 54.840 0.230 0.000 0.863 174 L CB 0.030 42.219 42.059 0.216 0.000 1.245 174 L HN 0.610 nan 8.230 nan 0.000 0.432 175 L N 4.084 125.155 121.223 -0.253 0.000 2.357 175 L HA 0.364 4.820 4.340 0.192 0.000 0.273 175 L C 1.527 178.182 176.870 -0.359 0.000 1.080 175 L CA -0.530 54.020 54.840 -0.483 0.000 0.803 175 L CB 1.197 42.734 42.059 -0.871 0.000 1.174 175 L HN 0.588 nan 8.230 nan 0.000 0.443 176 K N 1.406 121.725 120.400 -0.136 0.000 2.103 176 K HA -0.197 4.238 4.320 0.192 0.000 0.207 176 K C 1.949 178.531 176.600 -0.031 0.000 1.048 176 K CA 1.591 57.877 56.287 -0.001 0.000 0.930 176 K CB -0.040 32.460 32.500 -0.000 0.000 0.716 176 K HN 0.790 nan 8.250 nan 0.000 0.444 177 H N -1.527 117.442 119.070 -0.168 0.000 2.546 177 H HA -0.110 4.575 4.556 0.214 0.000 0.277 177 H C 0.918 176.196 175.328 -0.084 0.000 1.004 177 H CA 0.660 56.638 56.048 -0.117 0.000 1.231 177 H CB -0.288 29.413 29.762 -0.102 0.000 1.382 177 H HN 0.208 nan 8.280 nan 0.000 0.580 178 Y N 0.415 120.319 120.300 -0.660 0.000 2.574 178 Y HA -0.014 4.607 4.550 0.119 0.000 0.294 178 Y C 0.777 176.055 175.900 -1.037 0.000 1.142 178 Y CA 0.161 57.749 58.100 -0.853 0.000 1.314 178 Y CB -0.450 37.404 38.460 -1.011 0.000 0.991 178 Y HN 0.156 nan 8.280 nan 0.000 0.555 179 F N -0.610 119.295 119.950 -0.075 0.000 2.764 179 F HA 0.284 4.860 4.527 0.082 0.000 0.310 179 F C -0.118 175.548 175.800 -0.222 0.000 1.124 179 F CA -0.528 57.392 58.000 -0.132 0.000 1.252 179 F CB -0.001 38.945 39.000 -0.090 0.000 1.010 179 F HN -0.191 nan 8.300 nan 0.000 0.518 180 N N 0.000 118.663 118.700 -0.061 0.000 1.763 180 N HA 0.000 4.855 4.740 0.192 0.000 0.220 180 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 180 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667