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 2id6_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXLSKRDAI LKAAVEVFGK KGYDRATTDE IAEKAGVAKG LIFHYFKNKE DATA SEQUENCE ELYYQAYXSV TEKLQKEFEN FLXKNRNRDI FDFXERWIEK KLEYSASHPE DATA SEQUENCE EADFLITLVS VDEGLRKRIL LDLEKSQRVF FDFVREKLKD LDLAEDVTEE DATA SEQUENCE IALKFLXWFF SGFEEVYLRT YQGKPELLKR DXNTLVEEVK VXLRILKKGX DATA SEQUENCE TK 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 3.973 3.960 0.022 0.000 0.244 -1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 -1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 S N 0.629 116.332 115.700 0.005 0.000 2.569 3 S HA 0.136 4.619 4.470 0.022 0.000 0.274 3 S C 0.896 175.468 174.600 -0.045 0.000 1.353 3 S CA -0.300 57.890 58.200 -0.017 0.000 1.023 3 S CB 0.946 64.124 63.200 -0.037 0.000 0.876 3 S HN 0.629 nan 8.310 nan 0.000 0.540 4 K N 1.827 122.185 120.400 -0.069 0.000 2.097 4 K HA -0.013 4.319 4.320 0.022 0.000 0.206 4 K C 2.315 178.803 176.600 -0.186 0.000 1.049 4 K CA 1.336 57.577 56.287 -0.076 0.000 0.933 4 K CB -0.559 31.961 32.500 0.032 0.000 0.717 4 K HN 0.659 nan 8.250 nan 0.000 0.442 5 R N 0.775 121.044 120.500 -0.385 0.000 2.083 5 R HA -0.128 4.224 4.340 0.022 0.000 0.237 5 R C 1.765 178.066 176.300 0.001 0.000 1.137 5 R CA 1.603 57.551 56.100 -0.253 0.000 0.951 5 R CB -0.237 29.878 30.300 -0.309 0.000 0.851 5 R HN 0.188 nan 8.270 nan 0.000 0.434 6 D N 0.266 120.645 120.400 -0.034 0.000 2.144 6 D HA -0.093 4.560 4.640 0.022 0.000 0.199 6 D C 1.752 178.040 176.300 -0.020 0.000 0.984 6 D CA 1.326 55.319 54.000 -0.012 0.000 0.834 6 D CB -0.203 40.589 40.800 -0.014 0.000 0.955 6 D HN 0.237 nan 8.370 nan 0.000 0.465 7 A N 0.602 123.411 122.820 -0.018 0.000 1.902 7 A HA -0.146 4.187 4.320 0.022 0.000 0.217 7 A C 2.358 179.929 177.584 -0.021 0.000 1.181 7 A CA 0.936 52.964 52.037 -0.015 0.000 0.623 7 A CB -0.679 18.321 19.000 0.000 0.000 0.818 7 A HN 0.204 nan 8.150 nan 0.000 0.443 8 I N -0.455 120.118 120.570 0.006 0.000 2.252 8 I HA -0.234 3.949 4.170 0.022 0.000 0.245 8 I C 2.363 178.409 176.117 -0.119 0.000 1.102 8 I CA 0.975 62.272 61.300 -0.006 0.000 1.385 8 I CB -0.288 37.795 38.000 0.139 0.000 1.064 8 I HN 0.291 nan 8.210 nan 0.000 0.414 9 L N 0.624 121.781 121.223 -0.109 0.000 2.046 9 L HA -0.254 4.099 4.340 0.022 0.000 0.208 9 L C 2.646 179.403 176.870 -0.187 0.000 1.077 9 L CA 1.469 56.202 54.840 -0.178 0.000 0.747 9 L CB -0.608 41.393 42.059 -0.097 0.000 0.896 9 L HN 0.242 nan 8.230 nan 0.000 0.432 10 K N 0.466 120.790 120.400 -0.126 0.000 2.009 10 K HA -0.226 4.107 4.320 0.022 0.000 0.210 10 K C 2.126 178.641 176.600 -0.141 0.000 1.049 10 K CA 1.610 57.824 56.287 -0.121 0.000 0.929 10 K CB -0.139 32.318 32.500 -0.072 0.000 0.714 10 K HN 0.265 nan 8.250 nan 0.000 0.440 11 A N 0.879 123.622 122.820 -0.128 0.000 1.933 11 A HA -0.075 4.258 4.320 0.022 0.000 0.218 11 A C 2.298 179.755 177.584 -0.211 0.000 1.175 11 A CA 1.810 53.765 52.037 -0.136 0.000 0.628 11 A CB -0.718 18.217 19.000 -0.109 0.000 0.814 11 A HN 0.520 nan 8.150 nan 0.000 0.444 12 A N -0.500 122.160 122.820 -0.267 0.000 1.873 12 A HA 0.009 4.342 4.320 0.022 0.000 0.215 12 A C 2.217 179.603 177.584 -0.331 0.000 1.186 12 A CA 1.704 53.506 52.037 -0.392 0.000 0.616 12 A CB -1.003 17.821 19.000 -0.292 0.000 0.823 12 A HN 0.378 nan 8.150 nan 0.000 0.442 13 V N 0.303 119.968 119.914 -0.415 0.000 2.282 13 V HA -0.337 3.796 4.120 0.022 0.000 0.249 13 V C 2.448 178.442 176.094 -0.167 0.000 1.057 13 V CA 2.519 64.470 62.300 -0.580 0.000 1.032 13 V CB -0.965 30.533 31.823 -0.541 0.000 0.645 13 V HN 0.667 nan 8.190 nan 0.000 0.447 14 E N -0.259 119.867 120.200 -0.123 0.000 2.023 14 E HA -0.198 4.165 4.350 0.022 0.000 0.196 14 E C 2.228 178.828 176.600 -0.001 0.000 1.003 14 E CA 1.771 58.147 56.400 -0.040 0.000 0.809 14 E CB -0.329 29.336 29.700 -0.058 0.000 0.755 14 E HN 0.450 nan 8.360 nan 0.000 0.449 15 V N 0.758 120.624 119.914 -0.079 0.000 2.307 15 V HA -0.229 3.904 4.120 0.022 0.000 0.245 15 V C 2.044 178.177 176.094 0.065 0.000 1.045 15 V CA 1.628 63.881 62.300 -0.077 0.000 1.024 15 V CB -0.566 31.129 31.823 -0.214 0.000 0.651 15 V HN 0.168 nan 8.190 nan 0.000 0.449 16 F N 1.659 121.712 119.950 0.172 0.000 2.161 16 F HA -0.067 4.472 4.527 0.021 0.000 0.300 16 F C 2.423 178.434 175.800 0.351 0.000 1.089 16 F CA 1.337 59.546 58.000 0.347 0.000 1.282 16 F CB -1.505 37.862 39.000 0.613 0.000 1.010 16 F HN 0.201 nan 8.300 nan 0.000 0.485 17 G N -0.603 108.498 108.800 0.502 0.000 2.422 17 G HA2 -0.224 3.749 3.960 0.022 0.000 0.218 17 G HA3 -0.224 3.749 3.960 0.022 0.000 0.218 17 G C 1.790 176.823 174.900 0.222 0.000 1.146 17 G CA 0.651 45.962 45.100 0.352 0.000 0.769 17 G HN 0.284 nan 8.290 nan 0.000 0.547 18 K N -0.197 120.310 120.400 0.177 0.000 2.137 18 K HA 0.113 4.446 4.320 0.022 0.000 0.202 18 K C 2.083 178.753 176.600 0.118 0.000 1.052 18 K CA 0.797 57.153 56.287 0.116 0.000 0.961 18 K CB 0.091 32.635 32.500 0.073 0.000 0.741 18 K HN 0.157 nan 8.250 nan 0.000 0.452 19 K N -0.506 119.988 120.400 0.155 0.000 2.412 19 K HA 0.159 4.492 4.320 0.022 0.000 0.202 19 K C 0.221 176.926 176.600 0.175 0.000 1.102 19 K CA 0.332 56.701 56.287 0.136 0.000 1.027 19 K CB 1.644 34.207 32.500 0.105 0.000 0.931 19 K HN 0.246 nan 8.250 nan 0.000 0.557 20 G N 1.323 110.278 108.800 0.259 0.000 2.795 20 G HA2 -0.348 3.625 3.960 0.022 0.000 0.664 20 G HA3 -0.348 3.625 3.960 0.022 0.000 0.664 20 G C -0.028 175.108 174.900 0.393 0.000 1.381 20 G CA -0.042 45.224 45.100 0.276 0.000 0.853 20 G HN 0.159 nan 8.290 nan 0.000 0.545 21 Y N 0.598 120.978 120.300 0.134 0.000 2.133 21 Y HA -0.047 4.517 4.550 0.022 0.000 0.287 21 Y C 2.599 178.576 175.900 0.128 0.000 1.134 21 Y CA 2.692 60.816 58.100 0.039 0.000 1.133 21 Y CB -0.157 38.057 38.460 -0.409 0.000 0.987 21 Y HN 0.561 nan 8.280 nan 0.000 0.502 22 D N -0.034 120.347 120.400 -0.032 0.000 2.097 22 D HA -0.157 4.496 4.640 0.022 0.000 0.195 22 D C 2.188 178.445 176.300 -0.072 0.000 0.989 22 D CA 1.593 55.511 54.000 -0.137 0.000 0.827 22 D CB -0.282 40.503 40.800 -0.024 0.000 0.966 22 D HN 0.433 nan 8.370 nan 0.000 0.456 23 R N 0.774 121.285 120.500 0.018 0.000 2.193 23 R HA 0.178 4.531 4.340 0.022 0.000 0.213 23 R C 1.019 177.342 176.300 0.039 0.000 1.055 23 R CA 0.206 56.324 56.100 0.029 0.000 0.995 23 R CB 0.027 30.355 30.300 0.047 0.000 0.893 23 R HN 0.009 nan 8.270 nan 0.000 0.459 24 A N 1.723 124.598 122.820 0.091 0.000 2.462 24 A HA 0.192 4.525 4.320 0.022 0.000 0.243 24 A C 0.374 177.960 177.584 0.004 0.000 1.076 24 A CA 0.033 52.107 52.037 0.063 0.000 0.773 24 A CB 0.272 19.361 19.000 0.149 0.000 1.010 24 A HN 0.288 nan 8.150 nan 0.000 0.493 25 T N -1.140 113.390 114.554 -0.041 0.000 2.856 25 T HA 0.480 4.843 4.350 0.022 0.000 0.283 25 T C 1.094 175.763 174.700 -0.052 0.000 1.008 25 T CA 0.062 62.143 62.100 -0.031 0.000 0.997 25 T CB 1.188 70.044 68.868 -0.020 0.000 0.992 25 T HN 0.955 nan 8.240 nan 0.000 0.454 26 T N -0.149 114.401 114.554 -0.008 0.000 2.833 26 T HA -0.136 4.227 4.350 0.022 0.000 0.269 26 T C 1.107 175.809 174.700 0.003 0.000 1.054 26 T CA 1.463 63.566 62.100 0.006 0.000 1.135 26 T CB -0.685 68.230 68.868 0.078 0.000 0.869 26 T HN 0.622 nan 8.240 nan 0.000 0.466 27 D N 1.962 122.366 120.400 0.006 0.000 2.144 27 D HA -0.099 4.553 4.640 0.022 0.000 0.199 27 D C 2.299 178.594 176.300 -0.010 0.000 0.984 27 D CA 1.539 55.544 54.000 0.008 0.000 0.834 27 D CB -0.299 40.506 40.800 0.008 0.000 0.955 27 D HN 0.863 nan 8.370 nan 0.000 0.465 28 E N 0.542 120.724 120.200 -0.030 0.000 2.158 28 E HA -0.092 4.271 4.350 0.022 0.000 0.191 28 E C 2.072 178.634 176.600 -0.063 0.000 0.982 28 E CA 0.452 56.828 56.400 -0.041 0.000 0.823 28 E CB -0.339 29.336 29.700 -0.042 0.000 0.766 28 E HN 0.257 nan 8.360 nan 0.000 0.468 29 I N 1.973 122.485 120.570 -0.097 0.000 2.179 29 I HA -0.267 3.916 4.170 0.022 0.000 0.242 29 I C 2.770 178.853 176.117 -0.056 0.000 1.088 29 I CA 1.316 62.541 61.300 -0.125 0.000 1.357 29 I CB -0.386 37.491 38.000 -0.204 0.000 1.051 29 I HN 0.232 nan 8.210 nan 0.000 0.409 30 A N 0.699 123.510 122.820 -0.014 0.000 1.877 30 A HA -0.245 4.088 4.320 0.022 0.000 0.216 30 A C 2.445 180.037 177.584 0.013 0.000 1.186 30 A CA 2.256 54.308 52.037 0.025 0.000 0.620 30 A CB -1.158 17.874 19.000 0.054 0.000 0.822 30 A HN 0.449 nan 8.150 nan 0.000 0.443 31 E N 0.207 120.408 120.200 0.001 0.000 2.085 31 E HA -0.277 4.086 4.350 0.022 0.000 0.194 31 E C 2.012 178.607 176.600 -0.010 0.000 0.994 31 E CA 2.094 58.493 56.400 -0.002 0.000 0.801 31 E CB -0.655 29.041 29.700 -0.006 0.000 0.743 31 E HN 0.746 nan 8.360 nan 0.000 0.453 32 K N -0.427 119.958 120.400 -0.024 0.000 2.097 32 K HA 0.118 4.451 4.320 0.022 0.000 0.205 32 K C 2.249 178.834 176.600 -0.025 0.000 1.050 32 K CA 1.147 57.416 56.287 -0.031 0.000 0.938 32 K CB -0.228 32.241 32.500 -0.052 0.000 0.718 32 K HN 0.338 nan 8.250 nan 0.000 0.442 33 A N -0.122 122.686 122.820 -0.019 0.000 2.119 33 A HA 0.184 4.517 4.320 0.022 0.000 0.216 33 A C 1.316 178.907 177.584 0.012 0.000 1.152 33 A CA 0.807 52.841 52.037 -0.006 0.000 0.708 33 A CB -0.512 18.490 19.000 0.004 0.000 0.805 33 A HN 0.499 nan 8.150 nan 0.000 0.460 34 G N -0.824 107.984 108.800 0.013 0.000 2.198 34 G HA2 -0.048 3.925 3.960 0.022 0.000 0.257 34 G HA3 -0.048 3.925 3.960 0.022 0.000 0.257 34 G C 0.178 175.099 174.900 0.035 0.000 1.042 34 G CA 0.645 45.756 45.100 0.019 0.000 0.791 34 G HN 1.796 nan 8.290 nan 0.000 0.502 35 V N -3.345 116.599 119.914 0.049 0.000 2.960 35 V HA 0.974 5.107 4.120 0.022 0.000 0.315 35 V C 0.647 176.781 176.094 0.067 0.000 1.087 35 V CA -0.723 61.622 62.300 0.074 0.000 0.982 35 V CB 1.648 33.544 31.823 0.122 0.000 1.039 35 V HN 1.826 nan 8.190 nan 0.000 0.437 36 A N 2.329 125.188 122.820 0.065 0.000 2.483 36 A HA 0.374 4.707 4.320 0.022 0.000 0.238 36 A C 1.379 179.006 177.584 0.071 0.000 1.070 36 A CA 0.308 52.376 52.037 0.052 0.000 0.770 36 A CB 0.240 19.260 19.000 0.033 0.000 1.008 36 A HN 1.111 nan 8.150 nan 0.000 0.497 37 K N 2.277 122.712 120.400 0.058 0.000 2.103 37 K HA -0.124 4.208 4.320 0.022 0.000 0.207 37 K C 2.185 178.848 176.600 0.106 0.000 1.048 37 K CA 1.581 57.912 56.287 0.072 0.000 0.930 37 K CB -0.939 31.590 32.500 0.048 0.000 0.716 37 K HN 1.016 nan 8.250 nan 0.000 0.444 38 G N 0.320 109.173 108.800 0.088 0.000 2.498 38 G HA2 -0.153 3.820 3.960 0.022 0.000 0.219 38 G HA3 -0.153 3.820 3.960 0.022 0.000 0.219 38 G C 1.289 176.297 174.900 0.181 0.000 1.119 38 G CA 0.332 45.503 45.100 0.118 0.000 0.766 38 G HN 0.272 nan 8.290 nan 0.000 0.552 39 L N 0.688 122.005 121.223 0.157 0.000 2.313 39 L HA 0.256 4.609 4.340 0.022 0.000 0.214 39 L C 2.611 179.676 176.870 0.326 0.000 1.119 39 L CA 0.645 55.596 54.840 0.184 0.000 0.809 39 L CB -0.313 41.877 42.059 0.219 0.000 0.933 39 L HN 0.214 nan 8.230 nan 0.000 0.449 40 I N -1.854 118.913 120.570 0.328 0.000 2.202 40 I HA -0.324 3.859 4.170 0.022 0.000 0.242 40 I C 2.381 178.733 176.117 0.391 0.000 1.091 40 I CA 1.239 62.781 61.300 0.403 0.000 1.368 40 I CB -0.455 37.719 38.000 0.291 0.000 1.058 40 I HN 0.212 nan 8.210 nan 0.000 0.410 41 F N 1.755 121.822 119.950 0.196 0.000 2.095 41 F HA -0.318 4.224 4.527 0.027 0.000 0.298 41 F C 2.641 178.500 175.800 0.099 0.000 1.104 41 F CA 2.272 60.360 58.000 0.146 0.000 1.232 41 F CB -0.652 38.407 39.000 0.098 0.000 0.987 41 F HN 0.092 nan 8.300 nan 0.000 0.475 42 H N -1.164 117.858 119.070 -0.079 0.000 2.319 42 H HA -0.232 4.339 4.556 0.025 0.000 0.297 42 H C 1.851 176.886 175.328 -0.487 0.000 1.097 42 H CA 2.772 58.615 56.048 -0.341 0.000 1.285 42 H CB -0.641 28.880 29.762 -0.403 0.000 1.368 42 H HN 0.478 nan 8.280 nan 0.000 0.495 43 Y N -2.522 117.648 120.300 -0.217 0.000 2.476 43 Y HA 0.107 4.668 4.550 0.019 0.000 0.283 43 Y C 0.988 176.402 175.900 -0.811 0.000 1.109 43 Y CA 0.243 58.002 58.100 -0.569 0.000 1.246 43 Y CB 0.534 38.629 38.460 -0.609 0.000 1.068 43 Y HN 0.116 nan 8.280 nan 0.000 0.552 44 F N -1.266 118.723 119.950 0.066 0.000 2.856 44 F HA 0.249 4.788 4.527 0.021 0.000 0.338 44 F C 1.361 177.172 175.800 0.019 0.000 1.100 44 F CA -0.258 57.786 58.000 0.074 0.000 1.150 44 F CB 0.469 39.565 39.000 0.161 0.000 1.101 44 F HN -0.263 nan 8.300 nan 0.000 0.548 45 K N 1.146 121.536 120.400 -0.017 0.000 8.623 45 K HA -0.365 3.968 4.320 0.022 0.000 0.494 45 K C -0.527 176.214 176.600 0.234 0.000 0.366 45 K CA 2.318 58.556 56.287 -0.081 0.000 1.954 45 K CB -1.267 31.204 32.500 -0.049 0.000 0.699 45 K HN 0.597 nan 8.250 nan 0.000 0.968 46 N N -1.311 117.542 118.700 0.255 0.000 2.934 46 N HA 0.223 4.976 4.740 0.022 0.000 0.253 46 N C -0.116 175.568 175.510 0.290 0.000 1.466 46 N CA -0.427 52.782 53.050 0.266 0.000 0.858 46 N CB 0.930 39.548 38.487 0.219 0.000 1.459 46 N HN 0.117 nan 8.380 nan 0.000 0.532 47 K N -0.311 120.254 120.400 0.276 0.000 2.103 47 K HA -0.181 4.152 4.320 0.022 0.000 0.207 47 K C 1.286 178.176 176.600 0.482 0.000 1.048 47 K CA 1.581 58.083 56.287 0.357 0.000 0.930 47 K CB -0.022 32.631 32.500 0.254 0.000 0.716 47 K HN 0.698 nan 8.250 nan 0.000 0.444 48 E N 0.467 120.905 120.200 0.397 0.000 2.051 48 E HA -0.254 4.109 4.350 0.022 0.000 0.192 48 E C 1.841 178.640 176.600 0.332 0.000 0.991 48 E CA 1.491 58.109 56.400 0.364 0.000 0.799 48 E CB 0.017 29.852 29.700 0.226 0.000 0.748 48 E HN 0.237 nan 8.360 nan 0.000 0.449 49 E N 0.415 120.793 120.200 0.296 0.000 2.110 49 E HA -0.180 4.183 4.350 0.022 0.000 0.193 49 E C 2.004 178.852 176.600 0.414 0.000 0.988 49 E CA 0.795 57.387 56.400 0.320 0.000 0.804 49 E CB -0.295 29.560 29.700 0.259 0.000 0.745 49 E HN 0.301 nan 8.360 nan 0.000 0.458 50 L N -0.219 121.223 121.223 0.365 0.000 2.017 50 L HA -0.123 4.230 4.340 0.022 0.000 0.208 50 L C 2.143 179.182 176.870 0.281 0.000 1.073 50 L CA 2.017 56.949 54.840 0.154 0.000 0.745 50 L CB -1.121 41.011 42.059 0.122 0.000 0.894 50 L HN 0.319 nan 8.230 nan 0.000 0.432 51 Y N -1.217 119.273 120.300 0.317 0.000 2.165 51 Y HA -0.367 4.195 4.550 0.021 0.000 0.286 51 Y C 2.579 178.604 175.900 0.207 0.000 1.155 51 Y CA 2.295 60.477 58.100 0.138 0.000 1.164 51 Y CB -0.583 37.734 38.460 -0.238 0.000 0.978 51 Y HN 0.414 nan 8.280 nan 0.000 0.513 52 Y N 0.770 121.231 120.300 0.269 0.000 2.097 52 Y HA -0.313 4.245 4.550 0.012 0.000 0.282 52 Y C 2.427 178.431 175.900 0.174 0.000 1.152 52 Y CA 2.226 60.443 58.100 0.196 0.000 1.136 52 Y CB -0.558 37.997 38.460 0.158 0.000 0.975 52 Y HN 0.147 nan 8.280 nan 0.000 0.498 53 Q N 0.226 120.177 119.800 0.253 0.000 2.124 53 Q HA -0.160 4.193 4.340 0.022 0.000 0.202 53 Q C 2.542 178.556 176.000 0.022 0.000 0.977 53 Q CA 1.463 57.363 55.803 0.161 0.000 0.850 53 Q CB -0.875 28.107 28.738 0.406 0.000 0.901 53 Q HN 0.650 nan 8.270 nan 0.000 0.429 54 A N -0.150 122.662 122.820 -0.012 0.000 1.898 54 A HA -0.134 4.199 4.320 0.022 0.000 0.216 54 A C 1.205 178.794 177.584 0.007 0.000 1.181 54 A CA 0.500 52.473 52.037 -0.106 0.000 0.620 54 A CB -0.657 18.187 19.000 -0.261 0.000 0.819 54 A HN 0.311 nan 8.150 nan 0.000 0.442 58 V N 3.235 123.112 119.914 -0.063 0.000 2.307 58 V HA -0.106 4.026 4.120 0.022 0.000 0.245 58 V C 3.054 179.100 176.094 -0.081 0.000 1.045 58 V CA 2.703 64.967 62.300 -0.061 0.000 1.024 58 V CB -1.446 30.345 31.823 -0.052 0.000 0.651 58 V HN 0.876 nan 8.190 nan 0.000 0.449 59 T N -1.519 112.964 114.554 -0.118 0.000 2.833 59 T HA -0.285 4.077 4.350 0.022 0.000 0.269 59 T C 1.742 176.430 174.700 -0.021 0.000 1.054 59 T CA 1.823 63.882 62.100 -0.069 0.000 1.135 59 T CB -0.416 68.439 68.868 -0.022 0.000 0.869 59 T HN 0.626 nan 8.240 nan 0.000 0.466 60 E N 1.256 121.448 120.200 -0.012 0.000 2.077 60 E HA -0.187 4.176 4.350 0.022 0.000 0.193 60 E C 2.297 178.903 176.600 0.010 0.000 0.989 60 E CA 1.016 57.422 56.400 0.009 0.000 0.800 60 E CB -0.096 29.611 29.700 0.012 0.000 0.746 60 E HN 0.541 nan 8.360 nan 0.000 0.452 61 K N 0.194 120.593 120.400 -0.002 0.000 2.026 61 K HA -0.129 4.204 4.320 0.022 0.000 0.208 61 K C 2.319 178.896 176.600 -0.039 0.000 1.048 61 K CA 1.338 57.627 56.287 0.004 0.000 0.929 61 K CB -0.134 32.382 32.500 0.028 0.000 0.713 61 K HN 0.228 nan 8.250 nan 0.000 0.439 62 L N 0.605 121.772 121.223 -0.093 0.000 2.046 62 L HA -0.213 4.140 4.340 0.022 0.000 0.208 62 L C 2.675 179.566 176.870 0.035 0.000 1.077 62 L CA 1.088 55.841 54.840 -0.145 0.000 0.747 62 L CB -0.457 41.507 42.059 -0.158 0.000 0.896 62 L HN 0.200 nan 8.230 nan 0.000 0.432 63 Q N 0.508 120.342 119.800 0.057 0.000 2.124 63 Q HA -0.188 4.165 4.340 0.022 0.000 0.202 63 Q C 2.160 178.237 176.000 0.128 0.000 0.977 63 Q CA 1.519 57.395 55.803 0.123 0.000 0.850 63 Q CB 0.079 28.871 28.738 0.090 0.000 0.901 63 Q HN 0.157 nan 8.270 nan 0.000 0.429 64 K N 0.557 121.001 120.400 0.073 0.000 2.063 64 K HA -0.132 4.201 4.320 0.022 0.000 0.208 64 K C 1.917 178.553 176.600 0.060 0.000 1.048 64 K CA 1.314 57.634 56.287 0.054 0.000 0.928 64 K CB -0.371 32.154 32.500 0.041 0.000 0.713 64 K HN 0.334 nan 8.250 nan 0.000 0.442 65 E N 0.141 120.391 120.200 0.083 0.000 2.058 65 E HA -0.182 4.181 4.350 0.022 0.000 0.194 65 E C 1.962 178.663 176.600 0.169 0.000 0.997 65 E CA 0.900 57.384 56.400 0.139 0.000 0.801 65 E CB -0.401 29.360 29.700 0.101 0.000 0.746 65 E HN 0.274 nan 8.360 nan 0.000 0.450 66 F N 2.107 122.067 119.950 0.017 0.000 2.134 66 F HA -0.136 4.402 4.527 0.018 0.000 0.299 66 F C 2.110 177.754 175.800 -0.260 0.000 1.097 66 F CA 1.554 59.346 58.000 -0.346 0.000 1.264 66 F CB -0.078 38.741 39.000 -0.302 0.000 1.001 66 F HN -0.037 nan 8.300 nan 0.000 0.479 67 E N -0.091 119.986 120.200 -0.204 0.000 2.153 67 E HA -0.218 4.145 4.350 0.022 0.000 0.194 67 E C 1.802 178.233 176.600 -0.281 0.000 0.988 67 E CA 1.222 57.458 56.400 -0.274 0.000 0.811 67 E CB -0.224 29.439 29.700 -0.061 0.000 0.746 67 E HN 0.407 nan 8.360 nan 0.000 0.466 68 N N 0.267 118.866 118.700 -0.168 0.000 2.142 68 N HA -0.143 4.610 4.740 0.022 0.000 0.186 68 N C 1.446 176.851 175.510 -0.175 0.000 1.023 68 N CA 0.767 53.745 53.050 -0.120 0.000 0.852 68 N CB -0.343 38.131 38.487 -0.021 0.000 0.998 68 N HN 0.127 nan 8.380 nan 0.000 0.424 69 F N 1.262 120.979 119.950 -0.388 0.000 2.146 69 F HA 0.028 4.567 4.527 0.020 0.000 0.298 69 F C 1.152 176.617 175.800 -0.559 0.000 1.096 69 F CA 0.197 57.926 58.000 -0.451 0.000 1.275 69 F CB -0.390 38.258 39.000 -0.586 0.000 1.008 69 F HN -0.034 nan 8.300 nan 0.000 0.480 73 N N 0.671 119.119 118.700 -0.421 0.000 2.143 73 N HA 0.042 4.795 4.740 0.022 0.000 0.222 73 N C 1.015 176.573 175.510 0.080 0.000 1.264 73 N CA -0.039 52.812 53.050 -0.331 0.000 0.897 73 N CB 0.725 38.634 38.487 -0.964 0.000 1.092 73 N HN 0.138 nan 8.380 nan 0.000 0.516 74 R N 1.497 122.010 120.500 0.022 0.000 2.139 74 R HA -0.033 4.320 4.340 0.022 0.000 0.243 74 R C 0.752 177.193 176.300 0.234 0.000 1.145 74 R CA 1.482 57.656 56.100 0.123 0.000 0.976 74 R CB 0.026 30.322 30.300 -0.006 0.000 0.866 74 R HN 0.039 nan 8.270 nan 0.000 0.449 75 N N 0.687 119.461 118.700 0.122 0.000 2.515 75 N HA -0.030 4.723 4.740 0.022 0.000 0.185 75 N C -0.019 175.559 175.510 0.113 0.000 1.109 75 N CA 0.404 53.510 53.050 0.093 0.000 0.903 75 N CB 0.016 38.528 38.487 0.041 0.000 0.969 75 N HN 0.224 nan 8.380 nan 0.000 0.450 76 R N 1.158 121.770 120.500 0.187 0.000 2.694 76 R HA 0.019 4.372 4.340 0.022 0.000 0.268 76 R C -0.031 176.378 176.300 0.181 0.000 1.061 76 R CA -0.398 55.820 56.100 0.196 0.000 1.133 76 R CB 0.305 30.774 30.300 0.283 0.000 1.020 76 R HN 0.141 nan 8.270 nan 0.000 0.475 77 D N 1.035 121.524 120.400 0.149 0.000 2.525 77 D HA -0.134 4.519 4.640 0.022 0.000 0.235 77 D C 1.087 177.495 176.300 0.181 0.000 1.137 77 D CA -0.008 54.075 54.000 0.138 0.000 0.868 77 D CB 0.585 41.480 40.800 0.157 0.000 1.180 77 D HN 0.366 nan 8.370 nan 0.000 0.465 78 I N 3.910 124.508 120.570 0.048 0.000 2.286 78 I HA -0.168 4.015 4.170 0.022 0.000 0.248 78 I C 1.281 177.406 176.117 0.013 0.000 1.115 78 I CA 1.437 62.699 61.300 -0.065 0.000 1.392 78 I CB -0.364 37.413 38.000 -0.372 0.000 1.065 78 I HN 0.579 nan 8.210 nan 0.000 0.418 79 F N 0.378 120.394 119.950 0.111 0.000 2.146 79 F HA -0.179 4.362 4.527 0.023 0.000 0.298 79 F C 2.403 178.308 175.800 0.175 0.000 1.096 79 F CA 1.666 59.732 58.000 0.111 0.000 1.275 79 F CB -0.911 38.098 39.000 0.015 0.000 1.008 79 F HN 0.140 nan 8.300 nan 0.000 0.480 80 D N 0.074 120.684 120.400 0.351 0.000 2.097 80 D HA -0.211 4.442 4.640 0.022 0.000 0.195 80 D C 1.115 177.618 176.300 0.338 0.000 0.989 80 D CA 0.586 54.753 54.000 0.278 0.000 0.827 80 D CB -0.410 40.522 40.800 0.220 0.000 0.966 80 D HN 0.093 nan 8.370 nan 0.000 0.456 84 R N 0.420 121.042 120.500 0.203 0.000 2.090 84 R HA 0.035 4.388 4.340 0.022 0.000 0.228 84 R C 2.163 178.508 176.300 0.075 0.000 1.110 84 R CA 1.635 57.853 56.100 0.196 0.000 0.973 84 R CB -0.239 30.251 30.300 0.317 0.000 0.869 84 R HN 0.314 nan 8.270 nan 0.000 0.440 85 W N 1.317 122.418 121.300 -0.332 0.000 2.381 85 W HA -0.153 4.519 4.660 0.021 0.000 0.301 85 W C 1.516 177.895 176.519 -0.233 0.000 1.205 85 W CA 0.982 57.883 57.345 -0.740 0.000 1.285 85 W CB -0.056 28.993 29.460 -0.686 0.000 1.133 85 W HN 0.010 nan 8.180 nan 0.000 0.521 86 I N 1.161 121.712 120.570 -0.031 0.000 2.208 86 I HA -0.356 3.827 4.170 0.022 0.000 0.245 86 I C 2.310 178.331 176.117 -0.160 0.000 1.097 86 I CA 1.755 63.006 61.300 -0.082 0.000 1.363 86 I CB -0.662 37.341 38.000 0.005 0.000 1.051 86 I HN 0.036 nan 8.210 nan 0.000 0.413 87 E N 0.698 120.832 120.200 -0.110 0.000 2.058 87 E HA -0.236 4.127 4.350 0.022 0.000 0.194 87 E C 2.194 178.704 176.600 -0.150 0.000 0.997 87 E CA 1.062 57.402 56.400 -0.099 0.000 0.801 87 E CB -0.043 29.639 29.700 -0.031 0.000 0.746 87 E HN 0.354 nan 8.360 nan 0.000 0.450 88 K N 1.130 121.400 120.400 -0.218 0.000 2.026 88 K HA -0.121 4.212 4.320 0.022 0.000 0.208 88 K C 2.024 178.421 176.600 -0.339 0.000 1.048 88 K CA 1.098 57.240 56.287 -0.241 0.000 0.929 88 K CB -0.239 32.109 32.500 -0.253 0.000 0.713 88 K HN 0.059 nan 8.250 nan 0.000 0.439 89 K N 0.803 120.842 120.400 -0.602 0.000 2.057 89 K HA -0.062 4.271 4.320 0.022 0.000 0.207 89 K C 2.312 178.835 176.600 -0.128 0.000 1.049 89 K CA 0.963 56.984 56.287 -0.444 0.000 0.931 89 K CB -0.222 31.951 32.500 -0.545 0.000 0.714 89 K HN 0.008 nan 8.250 nan 0.000 0.440 90 L N 1.047 122.146 121.223 -0.208 0.000 2.012 90 L HA -0.275 4.078 4.340 0.022 0.000 0.210 90 L C 3.029 179.805 176.870 -0.157 0.000 1.073 90 L CA 2.074 56.729 54.840 -0.308 0.000 0.748 90 L CB -0.946 40.889 42.059 -0.373 0.000 0.891 90 L HN 0.403 nan 8.230 nan 0.000 0.431 91 E N -0.572 119.568 120.200 -0.099 0.000 2.077 91 E HA -0.316 4.047 4.350 0.022 0.000 0.193 91 E C 1.931 178.555 176.600 0.041 0.000 0.989 91 E CA 1.604 57.981 56.400 -0.038 0.000 0.800 91 E CB -1.222 28.467 29.700 -0.018 0.000 0.746 91 E HN 0.641 nan 8.360 nan 0.000 0.452 92 Y N 1.407 121.680 120.300 -0.045 0.000 2.200 92 Y HA -0.156 4.408 4.550 0.022 0.000 0.290 92 Y C 2.817 178.794 175.900 0.128 0.000 1.137 92 Y CA 2.087 60.214 58.100 0.044 0.000 1.163 92 Y CB -0.006 38.397 38.460 -0.095 0.000 0.988 92 Y HN 0.262 nan 8.280 nan 0.000 0.518 93 S N 0.191 116.038 115.700 0.245 0.000 2.383 93 S HA -0.178 4.305 4.470 0.022 0.000 0.227 93 S C 2.198 176.845 174.600 0.078 0.000 1.026 93 S CA 0.916 59.241 58.200 0.208 0.000 0.981 93 S CB -0.669 62.705 63.200 0.290 0.000 0.818 93 S HN 0.611 nan 8.310 nan 0.000 0.472 94 A N 1.688 124.508 122.820 -0.001 0.000 1.969 94 A HA -0.073 4.260 4.320 0.022 0.000 0.218 94 A C 2.274 179.806 177.584 -0.087 0.000 1.169 94 A CA 1.797 53.798 52.037 -0.060 0.000 0.635 94 A CB -0.622 18.315 19.000 -0.104 0.000 0.810 94 A HN 0.605 nan 8.150 nan 0.000 0.445 95 S N -1.559 114.071 115.700 -0.115 0.000 2.524 95 S HA 0.050 4.533 4.470 0.022 0.000 0.216 95 S C 0.413 174.685 174.600 -0.546 0.000 0.987 95 S CA 0.385 58.417 58.200 -0.280 0.000 0.909 95 S CB -0.359 62.669 63.200 -0.286 0.000 0.781 95 S HN 0.619 nan 8.310 nan 0.000 0.521 96 H N 1.504 120.411 119.070 -0.272 0.000 2.471 96 H HA 0.376 4.945 4.556 0.023 0.000 0.234 96 H C -2.137 173.143 175.328 -0.079 0.000 1.388 96 H CA -1.710 54.199 56.048 -0.233 0.000 1.198 96 H CB 0.680 30.181 29.762 -0.435 0.000 1.714 96 H HN 0.261 nan 8.280 nan 0.000 0.536 97 P HA -0.141 nan 4.420 nan 0.000 0.218 97 P C 0.881 178.222 177.300 0.068 0.000 1.149 97 P CA 1.073 64.198 63.100 0.042 0.000 0.817 97 P CB 0.729 32.435 31.700 0.010 0.000 0.785 98 E N 0.528 120.758 120.200 0.051 0.000 2.077 98 E HA -0.163 4.200 4.350 0.022 0.000 0.193 98 E C 2.116 178.788 176.600 0.121 0.000 0.989 98 E CA 1.153 57.594 56.400 0.069 0.000 0.800 98 E CB -0.687 29.028 29.700 0.024 0.000 0.746 98 E HN 0.422 nan 8.360 nan 0.000 0.452 99 E N 0.317 120.594 120.200 0.129 0.000 2.077 99 E HA -0.196 4.167 4.350 0.022 0.000 0.193 99 E C 2.079 178.789 176.600 0.183 0.000 0.989 99 E CA 0.949 57.454 56.400 0.175 0.000 0.800 99 E CB -0.179 29.637 29.700 0.193 0.000 0.746 99 E HN 0.282 nan 8.360 nan 0.000 0.452 100 A N 1.900 124.813 122.820 0.155 0.000 1.877 100 A HA -0.233 4.100 4.320 0.022 0.000 0.216 100 A C 1.749 179.386 177.584 0.088 0.000 1.186 100 A CA 1.880 53.984 52.037 0.112 0.000 0.620 100 A CB -0.453 18.623 19.000 0.127 0.000 0.822 100 A HN 0.100 nan 8.150 nan 0.000 0.443 101 D N -1.094 119.378 120.400 0.119 0.000 2.144 101 D HA -0.137 4.516 4.640 0.022 0.000 0.199 101 D C 1.588 177.990 176.300 0.170 0.000 0.984 101 D CA 1.246 55.320 54.000 0.123 0.000 0.834 101 D CB -0.474 40.403 40.800 0.129 0.000 0.955 101 D HN 0.461 nan 8.370 nan 0.000 0.465 102 F N 1.438 121.420 119.950 0.054 0.000 2.102 102 F HA -0.110 4.428 4.527 0.019 0.000 0.298 102 F C 2.086 177.918 175.800 0.054 0.000 1.105 102 F CA 1.059 59.098 58.000 0.064 0.000 1.239 102 F CB -0.456 38.547 39.000 0.006 0.000 0.991 102 F HN -0.120 nan 8.300 nan 0.000 0.474 103 L N -0.566 120.519 121.223 -0.229 0.000 2.079 103 L HA -0.227 4.126 4.340 0.022 0.000 0.210 103 L C 2.624 179.449 176.870 -0.074 0.000 1.081 103 L CA 1.022 55.676 54.840 -0.310 0.000 0.752 103 L CB -0.804 41.132 42.059 -0.205 0.000 0.896 103 L HN 0.114 nan 8.230 nan 0.000 0.433 104 I N -0.113 120.423 120.570 -0.056 0.000 3.176 104 I HA -0.140 4.042 4.170 0.022 0.000 0.275 104 I C 2.506 178.616 176.117 -0.012 0.000 1.298 104 I CA 1.379 62.659 61.300 -0.033 0.000 1.445 104 I CB -0.888 37.087 38.000 -0.042 0.000 1.075 104 I HN 0.598 nan 8.210 nan 0.000 0.482 105 T N -2.286 112.267 114.554 -0.002 0.000 3.085 105 T HA -0.104 4.259 4.350 0.022 0.000 0.263 105 T C 1.856 176.551 174.700 -0.009 0.000 1.127 105 T CA 0.810 62.933 62.100 0.038 0.000 1.103 105 T CB -0.462 68.494 68.868 0.146 0.000 0.921 105 T HN 0.393 nan 8.240 nan 0.000 0.510 106 L N 2.715 123.922 121.223 -0.026 0.000 2.081 106 L HA -0.051 4.302 4.340 0.022 0.000 0.212 106 L C 2.663 179.429 176.870 -0.175 0.000 1.080 106 L CA 1.772 56.515 54.840 -0.161 0.000 0.754 106 L CB -0.857 41.042 42.059 -0.267 0.000 0.893 106 L HN 0.391 nan 8.230 nan 0.000 0.433 107 V N -2.850 117.000 119.914 -0.107 0.000 2.594 107 V HA -0.208 3.925 4.120 0.022 0.000 0.253 107 V C 2.524 178.564 176.094 -0.089 0.000 1.069 107 V CA 1.805 64.050 62.300 -0.091 0.000 1.082 107 V CB -1.751 30.037 31.823 -0.058 0.000 0.680 107 V HN 0.676 nan 8.190 nan 0.000 0.469 108 S N 1.640 117.291 115.700 -0.083 0.000 2.406 108 S HA -0.023 4.460 4.470 0.022 0.000 0.228 108 S C 1.143 175.690 174.600 -0.089 0.000 1.020 108 S CA 0.759 58.925 58.200 -0.056 0.000 0.965 108 S CB -1.093 62.105 63.200 -0.002 0.000 0.798 108 S HN 1.258 nan 8.310 nan 0.000 0.488 109 V N 2.156 121.934 119.914 -0.227 0.000 3.237 109 V HA 0.352 4.485 4.120 0.022 0.000 0.305 109 V C 0.110 176.087 176.094 -0.196 0.000 1.096 109 V CA -0.779 61.318 62.300 -0.339 0.000 1.130 109 V CB -0.141 31.170 31.823 -0.853 0.000 1.048 109 V HN 0.584 nan 8.190 nan 0.000 0.484 110 D N 1.233 121.548 120.400 -0.142 0.000 2.361 110 D HA 0.385 5.038 4.640 0.022 0.000 0.239 110 D C 1.207 177.440 176.300 -0.113 0.000 1.200 110 D CA 0.305 54.257 54.000 -0.080 0.000 0.915 110 D CB 0.690 41.474 40.800 -0.025 0.000 1.170 110 D HN 0.856 nan 8.370 nan 0.000 0.444 111 E N 0.651 120.804 120.200 -0.078 0.000 2.110 111 E HA -0.067 4.296 4.350 0.022 0.000 0.193 111 E C 2.078 178.629 176.600 -0.081 0.000 0.988 111 E CA 1.505 57.858 56.400 -0.078 0.000 0.804 111 E CB -1.453 28.213 29.700 -0.057 0.000 0.745 111 E HN 0.660 nan 8.360 nan 0.000 0.458 112 G N 0.250 109.008 108.800 -0.070 0.000 2.421 112 G HA2 -0.073 3.899 3.960 0.022 0.000 0.216 112 G HA3 -0.073 3.899 3.960 0.022 0.000 0.216 112 G C 1.743 176.594 174.900 -0.083 0.000 1.171 112 G CA 1.214 46.276 45.100 -0.063 0.000 0.775 112 G HN 0.476 nan 8.290 nan 0.000 0.543 113 L N 0.573 121.725 121.223 -0.119 0.000 2.056 113 L HA 0.140 4.493 4.340 0.022 0.000 0.207 113 L C 2.727 179.499 176.870 -0.164 0.000 1.078 113 L CA 2.016 56.763 54.840 -0.156 0.000 0.749 113 L CB -0.698 41.186 42.059 -0.293 0.000 0.901 113 L HN 0.241 nan 8.230 nan 0.000 0.433 114 R N -0.583 119.798 120.500 -0.198 0.000 2.091 114 R HA -0.243 4.110 4.340 0.022 0.000 0.238 114 R C 2.344 178.566 176.300 -0.130 0.000 1.136 114 R CA 1.813 57.797 56.100 -0.193 0.000 0.959 114 R CB -0.143 30.049 30.300 -0.179 0.000 0.856 114 R HN 0.226 nan 8.270 nan 0.000 0.437 115 K N 0.703 121.045 120.400 -0.096 0.000 2.057 115 K HA -0.129 4.204 4.320 0.022 0.000 0.206 115 K C 2.064 178.638 176.600 -0.043 0.000 1.050 115 K CA 1.576 57.823 56.287 -0.067 0.000 0.935 115 K CB -0.273 32.192 32.500 -0.057 0.000 0.715 115 K HN 0.075 nan 8.250 nan 0.000 0.439 116 R N 0.312 120.790 120.500 -0.036 0.000 2.096 116 R HA -0.145 4.208 4.340 0.022 0.000 0.240 116 R C 2.197 178.543 176.300 0.077 0.000 1.139 116 R CA 2.140 58.242 56.100 0.004 0.000 0.952 116 R CB -0.435 29.851 30.300 -0.023 0.000 0.854 116 R HN 0.290 nan 8.270 nan 0.000 0.436 117 I N 0.713 121.317 120.570 0.056 0.000 2.202 117 I HA -0.299 3.884 4.170 0.022 0.000 0.242 117 I C 2.309 178.417 176.117 -0.014 0.000 1.091 117 I CA 1.125 62.443 61.300 0.031 0.000 1.368 117 I CB -0.211 37.687 38.000 -0.170 0.000 1.058 117 I HN 0.255 nan 8.210 nan 0.000 0.410 118 L N 0.164 121.355 121.223 -0.053 0.000 2.083 118 L HA -0.224 4.129 4.340 0.022 0.000 0.209 118 L C 2.543 179.405 176.870 -0.013 0.000 1.083 118 L CA 1.259 56.074 54.840 -0.043 0.000 0.752 118 L CB -0.472 41.551 42.059 -0.061 0.000 0.899 118 L HN 0.280 nan 8.230 nan 0.000 0.433 119 L N -0.474 120.747 121.223 -0.003 0.000 2.017 119 L HA -0.241 4.112 4.340 0.022 0.000 0.208 119 L C 2.052 178.941 176.870 0.033 0.000 1.073 119 L CA 1.216 56.061 54.840 0.007 0.000 0.745 119 L CB -0.520 41.544 42.059 0.008 0.000 0.894 119 L HN 0.263 nan 8.230 nan 0.000 0.432 120 D N -0.420 120.022 120.400 0.069 0.000 2.277 120 D HA -0.039 4.614 4.640 0.022 0.000 0.208 120 D C 2.180 178.523 176.300 0.072 0.000 0.962 120 D CA 0.855 54.915 54.000 0.099 0.000 0.865 120 D CB 0.173 41.095 40.800 0.204 0.000 0.939 120 D HN 0.287 nan 8.370 nan 0.000 0.510 121 L N 0.180 121.434 121.223 0.052 0.000 2.529 121 L HA 0.043 4.396 4.340 0.022 0.000 0.223 121 L C 2.075 178.967 176.870 0.038 0.000 1.113 121 L CA 0.169 55.038 54.840 0.049 0.000 0.861 121 L CB 0.142 42.233 42.059 0.053 0.000 1.012 121 L HN -0.124 nan 8.230 nan 0.000 0.461 122 E N 1.310 121.522 120.200 0.021 0.000 2.085 122 E HA -0.282 4.081 4.350 0.022 0.000 0.194 122 E C 2.110 178.719 176.600 0.015 0.000 0.994 122 E CA 1.546 57.947 56.400 0.001 0.000 0.801 122 E CB 0.079 29.767 29.700 -0.021 0.000 0.743 122 E HN 0.228 nan 8.360 nan 0.000 0.453 123 K N -0.109 120.309 120.400 0.030 0.000 2.032 123 K HA -0.174 4.159 4.320 0.022 0.000 0.209 123 K C 2.236 178.871 176.600 0.058 0.000 1.048 123 K CA 1.803 58.116 56.287 0.042 0.000 0.927 123 K CB -0.317 32.210 32.500 0.044 0.000 0.712 123 K HN 0.261 nan 8.250 nan 0.000 0.441 124 S N 0.329 116.064 115.700 0.060 0.000 2.368 124 S HA -0.190 4.293 4.470 0.022 0.000 0.224 124 S C 1.962 176.603 174.600 0.069 0.000 1.029 124 S CA 1.068 59.310 58.200 0.070 0.000 0.988 124 S CB -0.364 62.875 63.200 0.065 0.000 0.838 124 S HN 0.417 nan 8.310 nan 0.000 0.462 125 Q N 0.321 120.159 119.800 0.063 0.000 2.230 125 Q HA 0.115 4.468 4.340 0.022 0.000 0.202 125 Q C 2.311 178.379 176.000 0.113 0.000 0.963 125 Q CA 0.563 56.414 55.803 0.081 0.000 0.866 125 Q CB -0.134 28.651 28.738 0.078 0.000 0.931 125 Q HN 0.442 nan 8.270 nan 0.000 0.452 126 R N 0.295 120.849 120.500 0.089 0.000 2.193 126 R HA -0.078 4.275 4.340 0.022 0.000 0.229 126 R C 2.117 178.533 176.300 0.194 0.000 1.110 126 R CA 0.624 56.804 56.100 0.133 0.000 0.988 126 R CB -0.450 29.896 30.300 0.077 0.000 0.871 126 R HN 0.174 nan 8.270 nan 0.000 0.458 127 V N 0.725 120.742 119.914 0.172 0.000 2.261 127 V HA -0.253 3.880 4.120 0.022 0.000 0.246 127 V C 2.066 178.344 176.094 0.308 0.000 1.047 127 V CA 1.780 64.213 62.300 0.221 0.000 1.015 127 V CB -0.681 31.288 31.823 0.242 0.000 0.642 127 V HN 0.133 nan 8.190 nan 0.000 0.446 128 F N 0.336 120.296 119.950 0.015 0.000 2.113 128 F HA -0.152 4.387 4.527 0.020 0.000 0.297 128 F C 2.151 178.015 175.800 0.107 0.000 1.103 128 F CA 1.237 59.217 58.000 -0.032 0.000 1.248 128 F CB -0.786 37.929 39.000 -0.474 0.000 0.999 128 F HN 0.178 nan 8.300 nan 0.000 0.475 129 F N 1.521 121.389 119.950 -0.137 0.000 2.065 129 F HA -0.267 4.273 4.527 0.021 0.000 0.298 129 F C 2.206 177.917 175.800 -0.148 0.000 1.112 129 F CA 2.369 60.240 58.000 -0.215 0.000 1.212 129 F CB -0.679 38.274 39.000 -0.079 0.000 0.975 129 F HN -0.051 nan 8.300 nan 0.000 0.476 130 D N -0.395 120.073 120.400 0.114 0.000 2.178 130 D HA -0.194 4.459 4.640 0.022 0.000 0.202 130 D C 2.022 178.289 176.300 -0.056 0.000 0.974 130 D CA 1.178 55.194 54.000 0.027 0.000 0.841 130 D CB -0.711 40.167 40.800 0.129 0.000 0.953 130 D HN 0.364 nan 8.370 nan 0.000 0.478 131 F N 1.425 121.289 119.950 -0.143 0.000 2.102 131 F HA -0.209 4.331 4.527 0.022 0.000 0.298 131 F C 2.121 177.727 175.800 -0.325 0.000 1.105 131 F CA 1.049 58.937 58.000 -0.187 0.000 1.239 131 F CB -0.381 38.562 39.000 -0.094 0.000 0.991 131 F HN -0.204 nan 8.300 nan 0.000 0.474 132 V N 1.084 120.674 119.914 -0.541 0.000 2.343 132 V HA -0.305 3.828 4.120 0.022 0.000 0.247 132 V C 2.607 178.350 176.094 -0.586 0.000 1.051 132 V CA 2.282 64.171 62.300 -0.686 0.000 1.036 132 V CB -0.882 30.505 31.823 -0.726 0.000 0.654 132 V HN 0.336 nan 8.190 nan 0.000 0.451 133 R N 0.040 120.205 120.500 -0.558 0.000 2.081 133 R HA -0.244 4.109 4.340 0.022 0.000 0.235 133 R C 2.346 178.452 176.300 -0.324 0.000 1.131 133 R CA 2.100 57.933 56.100 -0.445 0.000 0.960 133 R CB -0.176 29.863 30.300 -0.434 0.000 0.856 133 R HN 0.554 nan 8.270 nan 0.000 0.436 134 E N 0.393 120.404 120.200 -0.316 0.000 2.106 134 E HA -0.137 4.226 4.350 0.022 0.000 0.192 134 E C 1.568 177.982 176.600 -0.311 0.000 0.984 134 E CA 1.290 57.537 56.400 -0.256 0.000 0.806 134 E CB 0.180 29.764 29.700 -0.194 0.000 0.750 134 E HN 0.101 nan 8.360 nan 0.000 0.458 135 K N 0.154 120.266 120.400 -0.480 0.000 2.148 135 K HA -0.061 4.271 4.320 0.022 0.000 0.204 135 K C 2.124 178.540 176.600 -0.307 0.000 1.050 135 K CA 0.687 56.700 56.287 -0.456 0.000 0.942 135 K CB -0.312 31.775 32.500 -0.688 0.000 0.724 135 K HN 0.293 nan 8.250 nan 0.000 0.446 136 L N 1.127 122.171 121.223 -0.299 0.000 2.261 136 L HA -0.174 4.179 4.340 0.022 0.000 0.216 136 L C 2.117 178.907 176.870 -0.133 0.000 1.114 136 L CA 1.141 55.860 54.840 -0.201 0.000 0.777 136 L CB -0.333 41.607 42.059 -0.198 0.000 0.910 136 L HN 0.156 nan 8.230 nan 0.000 0.440 137 K N -0.228 120.089 120.400 -0.138 0.000 2.209 137 K HA -0.152 4.181 4.320 0.022 0.000 0.204 137 K C 0.981 177.535 176.600 -0.077 0.000 1.048 137 K CA 1.082 57.312 56.287 -0.095 0.000 0.940 137 K CB -0.137 32.306 32.500 -0.096 0.000 0.729 137 K HN 0.309 nan 8.250 nan 0.000 0.451 138 D N 0.378 120.724 120.400 -0.091 0.000 2.340 138 D HA 0.015 4.668 4.640 0.022 0.000 0.220 138 D C -0.070 176.209 176.300 -0.034 0.000 1.039 138 D CA 0.265 54.228 54.000 -0.062 0.000 0.866 138 D CB 0.098 40.854 40.800 -0.074 0.000 0.913 138 D HN -0.018 nan 8.370 nan 0.000 0.523 139 L N 1.003 122.207 121.223 -0.031 0.000 2.325 139 L HA 0.224 4.577 4.340 0.022 0.000 0.279 139 L C -0.160 176.712 176.870 0.004 0.000 1.054 139 L CA -0.487 54.358 54.840 0.008 0.000 0.804 139 L CB 1.667 43.745 42.059 0.032 0.000 1.200 139 L HN -0.299 nan 8.230 nan 0.000 0.436 140 D N 3.970 124.377 120.400 0.012 0.000 2.522 140 D HA 0.227 4.880 4.640 0.022 0.000 0.218 140 D C -0.413 175.892 176.300 0.008 0.000 1.149 140 D CA -0.074 53.928 54.000 0.004 0.000 0.981 140 D CB -0.140 40.659 40.800 -0.001 0.000 1.041 140 D HN 0.332 nan 8.370 nan 0.000 0.518 141 L N 1.815 123.044 121.223 0.010 0.000 2.436 141 L HA 0.400 4.753 4.340 0.022 0.000 0.265 141 L C 1.184 178.062 176.870 0.014 0.000 1.168 141 L CA -0.964 53.887 54.840 0.018 0.000 0.815 141 L CB 0.807 42.879 42.059 0.021 0.000 1.109 141 L HN 0.315 nan 8.230 nan 0.000 0.462 142 A N 1.796 124.626 122.820 0.018 0.000 2.492 142 A HA 0.256 4.589 4.320 0.022 0.000 0.236 142 A C 1.234 178.828 177.584 0.016 0.000 1.078 142 A CA 0.529 52.575 52.037 0.015 0.000 0.773 142 A CB 0.106 19.119 19.000 0.021 0.000 1.023 142 A HN 0.941 nan 8.150 nan 0.000 0.504 143 E N 0.674 120.882 120.200 0.012 0.000 2.204 143 E HA -0.192 4.171 4.350 0.022 0.000 0.195 143 E C 0.985 177.595 176.600 0.016 0.000 0.990 143 E CA 1.674 58.081 56.400 0.011 0.000 0.821 143 E CB -0.649 nan 29.700 nan 0.000 0.750 143 E HN 0.862 nan 8.360 nan 0.000 0.477 144 D N -0.996 119.417 120.400 0.021 0.000 2.349 144 D HA 0.102 4.755 4.640 0.022 0.000 0.214 144 D C 0.060 176.381 176.300 0.034 0.000 1.063 144 D CA -0.079 53.936 54.000 0.025 0.000 0.847 144 D CB 0.180 40.995 40.800 0.026 0.000 0.933 144 D HN 0.267 nan 8.370 nan 0.000 0.513 145 V N 1.915 121.852 119.914 0.038 0.000 2.357 145 V HA 0.334 4.467 4.120 0.022 0.000 0.284 145 V C 0.603 176.721 176.094 0.041 0.000 1.018 145 V CA -0.754 61.578 62.300 0.052 0.000 0.841 145 V CB 1.129 32.993 31.823 0.069 0.000 0.991 145 V HN 0.286 nan 8.190 nan 0.000 0.437 146 T N 0.667 115.245 114.554 0.041 0.000 2.899 146 T HA 0.263 4.626 4.350 0.022 0.000 0.295 146 T C 0.989 175.705 174.700 0.027 0.000 1.033 146 T CA -0.407 61.710 62.100 0.028 0.000 1.084 146 T CB 1.262 70.145 68.868 0.025 0.000 0.979 146 T HN 0.674 nan 8.240 nan 0.000 0.532 147 E N 0.605 120.808 120.200 0.006 0.000 2.160 147 E HA -0.188 4.175 4.350 0.022 0.000 0.195 147 E C 1.907 178.502 176.600 -0.008 0.000 0.991 147 E CA 1.427 57.819 56.400 -0.015 0.000 0.810 147 E CB 0.004 29.682 29.700 -0.038 0.000 0.742 147 E HN 0.738 nan 8.360 nan 0.000 0.466 148 E N -0.026 120.181 120.200 0.012 0.000 2.047 148 E HA -0.140 4.223 4.350 0.022 0.000 0.191 148 E C 2.083 178.721 176.600 0.062 0.000 0.987 148 E CA 0.861 57.280 56.400 0.031 0.000 0.799 148 E CB -0.236 29.484 29.700 0.034 0.000 0.752 148 E HN 0.096 nan 8.360 nan 0.000 0.449 149 I N 0.664 121.277 120.570 0.072 0.000 2.226 149 I HA -0.188 3.995 4.170 0.022 0.000 0.245 149 I C 2.390 178.615 176.117 0.180 0.000 1.100 149 I CA 1.057 62.425 61.300 0.112 0.000 1.374 149 I CB -1.417 36.641 38.000 0.097 0.000 1.057 149 I HN 0.351 nan 8.210 nan 0.000 0.413 150 A N 0.182 123.083 122.820 0.136 0.000 1.883 150 A HA -0.223 4.110 4.320 0.022 0.000 0.217 150 A C 2.244 179.894 177.584 0.111 0.000 1.186 150 A CA 2.032 54.152 52.037 0.138 0.000 0.624 150 A CB -0.820 18.217 19.000 0.060 0.000 0.822 150 A HN 0.492 nan 8.150 nan 0.000 0.444 151 L N -0.105 121.139 121.223 0.036 0.000 2.017 151 L HA -0.133 4.220 4.340 0.022 0.000 0.208 151 L C 2.307 179.243 176.870 0.110 0.000 1.073 151 L CA 2.722 57.541 54.840 -0.035 0.000 0.745 151 L CB -0.682 41.298 42.059 -0.132 0.000 0.894 151 L HN 0.467 nan 8.230 nan 0.000 0.432 152 K N -1.542 118.969 120.400 0.185 0.000 2.032 152 K HA -0.254 4.079 4.320 0.022 0.000 0.209 152 K C 2.170 179.029 176.600 0.431 0.000 1.048 152 K CA 1.876 58.319 56.287 0.261 0.000 0.927 152 K CB -0.411 32.194 32.500 0.175 0.000 0.712 152 K HN 0.286 nan 8.250 nan 0.000 0.441 153 F N 1.634 121.738 119.950 0.258 0.000 2.113 153 F HA 0.027 4.566 4.527 0.021 0.000 0.297 153 F C 0.948 176.944 175.800 0.326 0.000 1.103 153 F CA 0.722 58.931 58.000 0.348 0.000 1.248 153 F CB -0.454 38.689 39.000 0.239 0.000 0.999 153 F HN -0.072 nan 8.300 nan 0.000 0.475 157 F N 1.665 121.794 119.950 0.298 0.000 2.095 157 F HA -0.121 4.418 4.527 0.021 0.000 0.298 157 F C 2.260 178.208 175.800 0.246 0.000 1.104 157 F CA 2.917 60.979 58.000 0.103 0.000 1.232 157 F CB -1.041 37.990 39.000 0.052 0.000 0.987 157 F HN -0.105 nan 8.300 nan 0.000 0.475 158 F N 1.138 121.292 119.950 0.339 0.000 2.075 158 F HA -0.165 4.374 4.527 0.020 0.000 0.297 158 F C 2.779 178.717 175.800 0.230 0.000 1.113 158 F CA 2.104 60.285 58.000 0.302 0.000 1.218 158 F CB -1.080 38.214 39.000 0.490 0.000 0.984 158 F HN 0.088 nan 8.300 nan 0.000 0.472 159 S N -0.206 115.602 115.700 0.180 0.000 2.406 159 S HA 0.016 4.499 4.470 0.022 0.000 0.228 159 S C 2.340 176.933 174.600 -0.011 0.000 1.020 159 S CA 0.750 58.964 58.200 0.024 0.000 0.965 159 S CB -1.450 61.908 63.200 0.263 0.000 0.798 159 S HN 0.469 nan 8.310 nan 0.000 0.488 160 G N 0.681 109.543 108.800 0.103 0.000 2.402 160 G HA2 -0.093 3.880 3.960 0.022 0.000 0.216 160 G HA3 -0.093 3.880 3.960 0.022 0.000 0.216 160 G C 1.174 176.016 174.900 -0.097 0.000 1.162 160 G CA 0.660 45.797 45.100 0.062 0.000 0.777 160 G HN 0.513 nan 8.290 nan 0.000 0.539 161 F N 1.432 121.179 119.950 -0.338 0.000 2.102 161 F HA -0.056 4.483 4.527 0.021 0.000 0.298 161 F C 2.518 178.181 175.800 -0.228 0.000 1.105 161 F CA 2.110 59.912 58.000 -0.330 0.000 1.239 161 F CB -0.122 38.569 39.000 -0.514 0.000 0.991 161 F HN 0.304 nan 8.300 nan 0.000 0.474 162 E N 0.061 120.101 120.200 -0.267 0.000 2.051 162 E HA -0.295 4.068 4.350 0.022 0.000 0.192 162 E C 2.278 178.447 176.600 -0.718 0.000 0.991 162 E CA 1.572 57.595 56.400 -0.630 0.000 0.799 162 E CB -0.399 28.991 29.700 -0.516 0.000 0.748 162 E HN 0.632 nan 8.360 nan 0.000 0.449 163 E N -0.195 119.771 120.200 -0.389 0.000 2.077 163 E HA -0.168 4.195 4.350 0.022 0.000 0.193 163 E C 2.154 178.581 176.600 -0.288 0.000 0.989 163 E CA 1.277 57.508 56.400 -0.282 0.000 0.800 163 E CB 0.174 29.794 29.700 -0.133 0.000 0.746 163 E HN 0.175 nan 8.360 nan 0.000 0.452 164 V N 1.044 120.791 119.914 -0.279 0.000 2.295 164 V HA -0.283 3.850 4.120 0.022 0.000 0.246 164 V C 2.317 178.269 176.094 -0.237 0.000 1.049 164 V CA 2.183 64.344 62.300 -0.232 0.000 1.024 164 V CB -0.866 30.832 31.823 -0.208 0.000 0.648 164 V HN 0.490 nan 8.190 nan 0.000 0.447 165 Y N -0.174 119.924 120.300 -0.337 0.000 2.314 165 Y HA 0.001 4.564 4.550 0.021 0.000 0.293 165 Y C 2.020 177.920 175.900 0.001 0.000 1.129 165 Y CA 1.024 59.023 58.100 -0.169 0.000 1.201 165 Y CB -0.973 37.306 38.460 -0.302 0.000 0.999 165 Y HN 0.143 nan 8.280 nan 0.000 0.541 166 L N 0.155 121.118 121.223 -0.433 0.000 2.093 166 L HA -0.112 4.241 4.340 0.022 0.000 0.208 166 L C 2.672 179.504 176.870 -0.064 0.000 1.085 166 L CA 1.475 56.193 54.840 -0.203 0.000 0.755 166 L CB -0.411 41.452 42.059 -0.327 0.000 0.904 166 L HN 0.143 nan 8.230 nan 0.000 0.435 167 R N -0.924 119.507 120.500 -0.115 0.000 2.073 167 R HA -0.076 4.277 4.340 0.022 0.000 0.229 167 R C 2.331 178.576 176.300 -0.091 0.000 1.120 167 R CA 1.700 57.750 56.100 -0.083 0.000 0.967 167 R CB -0.511 29.733 30.300 -0.094 0.000 0.862 167 R HN 0.232 nan 8.270 nan 0.000 0.436 168 T N -0.085 114.381 114.554 -0.148 0.000 2.708 168 T HA -0.152 4.211 4.350 0.022 0.000 0.266 168 T C 0.939 175.413 174.700 -0.377 0.000 1.037 168 T CA 1.399 63.314 62.100 -0.308 0.000 1.146 168 T CB -0.202 68.385 68.868 -0.468 0.000 0.865 168 T HN 0.286 nan 8.240 nan 0.000 0.435 169 Y N 1.104 121.407 120.300 0.006 0.000 2.493 169 Y HA 0.321 4.884 4.550 0.021 0.000 0.275 169 Y C 1.130 177.042 175.900 0.021 0.000 1.183 169 Y CA -0.727 57.385 58.100 0.019 0.000 1.258 169 Y CB -0.155 38.331 38.460 0.042 0.000 1.108 169 Y HN 0.186 nan 8.280 nan 0.000 0.521 170 Q N 0.970 120.830 119.800 0.099 0.000 2.262 170 Q HA 0.094 4.447 4.340 0.022 0.000 0.298 170 Q C 1.274 177.317 176.000 0.071 0.000 1.083 170 Q CA 1.239 57.087 55.803 0.075 0.000 0.962 170 Q CB 0.175 28.934 28.738 0.035 0.000 1.104 170 Q HN 0.763 nan 8.270 nan 0.000 0.376 171 G N 2.777 111.623 108.800 0.076 0.000 2.184 171 G HA2 -0.270 3.703 3.960 0.022 0.000 0.264 171 G HA3 -0.270 3.703 3.960 0.022 0.000 0.264 171 G C -0.070 174.867 174.900 0.062 0.000 0.975 171 G CA 0.481 45.617 45.100 0.060 0.000 0.642 171 G HN 0.486 nan 8.290 nan 0.000 0.536 172 K N 0.343 120.799 120.400 0.093 0.000 3.022 172 K HA 0.466 4.799 4.320 0.022 0.000 0.178 172 K C -1.257 175.404 176.600 0.102 0.000 1.089 172 K CA -0.352 55.995 56.287 0.101 0.000 0.916 172 K CB 1.552 34.127 32.500 0.126 0.000 1.159 172 K HN 0.339 nan 8.250 nan 0.000 0.592 173 P HA -0.109 nan 4.420 nan 0.000 0.221 173 P C 0.887 178.170 177.300 -0.028 0.000 1.150 173 P CA 1.010 64.112 63.100 0.003 0.000 0.800 173 P CB 0.407 32.099 31.700 -0.013 0.000 0.787 174 E N -0.299 119.897 120.200 -0.006 0.000 2.150 174 E HA -0.079 4.284 4.350 0.022 0.000 0.193 174 E C 1.967 178.560 176.600 -0.011 0.000 0.985 174 E CA 0.672 57.063 56.400 -0.016 0.000 0.814 174 E CB -0.680 29.017 29.700 -0.005 0.000 0.752 174 E HN 0.220 nan 8.360 nan 0.000 0.466 175 L N 0.398 121.643 121.223 0.036 0.000 2.109 175 L HA -0.097 4.256 4.340 0.022 0.000 0.207 175 L C 2.309 179.146 176.870 -0.055 0.000 1.086 175 L CA 0.890 55.783 54.840 0.089 0.000 0.760 175 L CB -1.116 41.086 42.059 0.239 0.000 0.910 175 L HN 0.156 nan 8.230 nan 0.000 0.437 176 L N -0.254 120.810 121.223 -0.265 0.000 2.017 176 L HA -0.203 4.150 4.340 0.022 0.000 0.208 176 L C 2.426 179.069 176.870 -0.377 0.000 1.073 176 L CA 1.827 56.234 54.840 -0.721 0.000 0.745 176 L CB -0.659 41.044 42.059 -0.593 0.000 0.894 176 L HN 0.176 nan 8.230 nan 0.000 0.432 177 K N -0.660 119.613 120.400 -0.211 0.000 2.063 177 K HA -0.199 4.134 4.320 0.022 0.000 0.208 177 K C 2.312 178.847 176.600 -0.108 0.000 1.048 177 K CA 1.902 58.104 56.287 -0.141 0.000 0.928 177 K CB -0.345 32.098 32.500 -0.095 0.000 0.713 177 K HN 0.463 nan 8.250 nan 0.000 0.442 178 R N 1.899 122.350 120.500 -0.082 0.000 2.096 178 R HA -0.086 4.266 4.340 0.022 0.000 0.235 178 R C 0.972 177.246 176.300 -0.044 0.000 1.127 178 R CA 1.850 57.923 56.100 -0.043 0.000 0.968 178 R CB -0.926 29.369 30.300 -0.010 0.000 0.861 178 R HN 0.196 nan 8.270 nan 0.000 0.440 182 T N 2.163 116.721 114.554 0.006 0.000 2.737 182 T HA 0.093 4.456 4.350 0.022 0.000 0.265 182 T C 1.990 176.721 174.700 0.053 0.000 1.038 182 T CA 0.991 63.108 62.100 0.030 0.000 1.144 182 T CB -0.165 68.725 68.868 0.037 0.000 0.866 182 T HN 0.086 nan 8.240 nan 0.000 0.434 183 L N 0.712 121.968 121.223 0.055 0.000 2.012 183 L HA -0.106 4.247 4.340 0.022 0.000 0.210 183 L C 2.660 179.596 176.870 0.109 0.000 1.073 183 L CA 0.988 55.901 54.840 0.121 0.000 0.748 183 L CB -0.708 41.407 42.059 0.094 0.000 0.891 183 L HN 0.147 nan 8.230 nan 0.000 0.431 184 V N -0.336 119.601 119.914 0.039 0.000 2.343 184 V HA -0.269 3.863 4.120 0.022 0.000 0.247 184 V C 2.519 178.625 176.094 0.020 0.000 1.051 184 V CA 1.924 64.230 62.300 0.011 0.000 1.036 184 V CB -0.455 31.363 31.823 -0.009 0.000 0.654 184 V HN 0.422 nan 8.190 nan 0.000 0.451 185 E N 0.563 120.780 120.200 0.028 0.000 2.110 185 E HA -0.203 4.160 4.350 0.022 0.000 0.193 185 E C 2.119 178.743 176.600 0.040 0.000 0.988 185 E CA 1.538 57.955 56.400 0.028 0.000 0.804 185 E CB -0.214 29.501 29.700 0.025 0.000 0.745 185 E HN 0.681 nan 8.360 nan 0.000 0.458 186 E N -0.499 119.739 120.200 0.064 0.000 2.051 186 E HA -0.145 4.218 4.350 0.022 0.000 0.192 186 E C 2.172 178.825 176.600 0.088 0.000 0.991 186 E CA 1.357 57.810 56.400 0.089 0.000 0.799 186 E CB -0.074 29.707 29.700 0.135 0.000 0.748 186 E HN 0.110 nan 8.360 nan 0.000 0.449 187 V N 1.766 121.712 119.914 0.054 0.000 2.282 187 V HA -0.326 3.807 4.120 0.022 0.000 0.249 187 V C 2.175 178.292 176.094 0.039 0.000 1.057 187 V CA 1.957 64.254 62.300 -0.005 0.000 1.032 187 V CB -0.432 31.271 31.823 -0.200 0.000 0.645 187 V HN 0.223 nan 8.190 nan 0.000 0.447 188 K N -0.487 119.927 120.400 0.023 0.000 2.032 188 K HA -0.127 4.206 4.320 0.022 0.000 0.209 188 K C 1.024 177.621 176.600 -0.005 0.000 1.048 188 K CA 1.024 57.323 56.287 0.019 0.000 0.927 188 K CB -0.347 32.164 32.500 0.018 0.000 0.712 188 K HN 0.343 nan 8.250 nan 0.000 0.441 192 R N 0.804 121.180 120.500 -0.206 0.000 2.081 192 R HA -0.020 4.332 4.340 0.022 0.000 0.235 192 R C 2.014 178.161 176.300 -0.255 0.000 1.131 192 R CA 1.789 57.747 56.100 -0.237 0.000 0.960 192 R CB -0.150 30.067 30.300 -0.139 0.000 0.856 192 R HN 0.321 nan 8.270 nan 0.000 0.436 193 I N 0.882 121.329 120.570 -0.204 0.000 2.179 193 I HA -0.312 3.870 4.170 0.022 0.000 0.242 193 I C 2.271 178.246 176.117 -0.236 0.000 1.088 193 I CA 1.328 62.522 61.300 -0.176 0.000 1.357 193 I CB -0.228 37.697 38.000 -0.125 0.000 1.051 193 I HN 0.156 nan 8.210 nan 0.000 0.409 194 L N 0.491 121.519 121.223 -0.326 0.000 2.012 194 L HA -0.268 4.085 4.340 0.022 0.000 0.210 194 L C 2.634 179.304 176.870 -0.333 0.000 1.073 194 L CA 1.583 56.212 54.840 -0.352 0.000 0.748 194 L CB -0.611 41.195 42.059 -0.421 0.000 0.891 194 L HN 0.232 nan 8.230 nan 0.000 0.431 195 K N 0.746 120.756 120.400 -0.650 0.000 2.032 195 K HA -0.266 4.067 4.320 0.022 0.000 0.209 195 K C 2.261 178.612 176.600 -0.415 0.000 1.048 195 K CA 1.761 57.484 56.287 -0.940 0.000 0.927 195 K CB -0.076 31.578 32.500 -1.411 0.000 0.712 195 K HN 0.076 nan 8.250 nan 0.000 0.441 196 K N 0.100 120.312 120.400 -0.314 0.000 2.063 196 K HA -0.083 4.250 4.320 0.022 0.000 0.208 196 K C 0.970 177.500 176.600 -0.118 0.000 1.048 196 K CA 1.385 57.563 56.287 -0.180 0.000 0.928 196 K CB -0.444 31.971 32.500 -0.142 0.000 0.713 196 K HN 0.293 nan 8.250 nan 0.000 0.442 200 K N 0.000 120.392 120.400 -0.014 0.000 2.780 200 K HA 0.000 4.333 4.320 0.022 0.000 0.191 200 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 200 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543