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 1ka1_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALERELLVAT QAVRKASLLT KRIQSEVISH KDSTTITKND NSPVTTGDYA DATA SEQUENCE AQTIIINAIK SNFPDDKVVG EESSSGLSDA FVSGILNEIK ANDEVYNKNY DATA SEQUENCE KKDDFLFTND QFPLKSLEDV RQIIDFGNYE GGRKGRFWCL DPIDGTKGFL DATA SEQUENCE RGEQFAVCLA LIVDGVVQLG CIGCPNLVLS SYGAQDLKGH ESFGYIFRAV DATA SEQUENCE RGLGAFYSPS SDAESWTKIH VRHLKDTKDM ITLEGVEKGH SSHDEQTAIK DATA SEQUENCE NKLNISKSLH LDSQAKYCLL ALGLADVYLR LPIKLSYQEK IWDHAAGNVI DATA SEQUENCE VHEAGGIHTD AMEDVPLDFG NGRTLATKGV IASSGPRELH DLVVSTSCDV DATA SEQUENCE IQSR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 L N 0.380 121.580 121.223 -0.038 0.000 4.192 3 L HA -0.245 4.082 4.340 -0.022 0.000 0.403 3 L C 1.327 178.194 176.870 -0.006 0.000 1.163 3 L CA 0.845 55.658 54.840 -0.045 0.000 0.937 3 L CB -1.594 40.407 42.059 -0.097 0.000 2.134 3 L HN 0.964 nan 8.230 nan 0.000 0.754 4 E N 0.226 120.432 120.200 0.009 0.000 2.047 4 E HA -0.167 4.170 4.350 -0.022 0.000 0.191 4 E C 1.954 178.593 176.600 0.064 0.000 0.987 4 E CA 1.667 58.073 56.400 0.011 0.000 0.799 4 E CB -0.052 29.651 29.700 0.005 0.000 0.752 4 E HN 0.501 nan 8.360 nan 0.000 0.449 5 R N 0.700 121.277 120.500 0.129 0.000 2.081 5 R HA -0.163 4.164 4.340 -0.022 0.000 0.235 5 R C 1.771 178.280 176.300 0.349 0.000 1.131 5 R CA 1.425 57.657 56.100 0.221 0.000 0.960 5 R CB 0.052 30.520 30.300 0.281 0.000 0.856 5 R HN 0.057 nan 8.270 nan 0.000 0.436 6 E N 0.393 120.804 120.200 0.351 0.000 2.110 6 E HA -0.201 4.136 4.350 -0.022 0.000 0.193 6 E C 1.704 178.487 176.600 0.304 0.000 0.988 6 E CA 1.054 57.690 56.400 0.393 0.000 0.804 6 E CB -0.196 29.554 29.700 0.082 0.000 0.745 6 E HN 0.186 nan 8.360 nan 0.000 0.458 7 L N 0.214 121.513 121.223 0.126 0.000 2.056 7 L HA -0.085 4.242 4.340 -0.022 0.000 0.207 7 L C 2.022 178.902 176.870 0.017 0.000 1.078 7 L CA 1.270 56.130 54.840 0.034 0.000 0.749 7 L CB -0.541 41.472 42.059 -0.076 0.000 0.901 7 L HN 0.209 nan 8.230 nan 0.000 0.433 8 L N -1.299 119.941 121.223 0.029 0.000 2.017 8 L HA -0.154 4.172 4.340 -0.022 0.000 0.208 8 L C 2.382 179.203 176.870 -0.081 0.000 1.073 8 L CA 1.871 56.694 54.840 -0.028 0.000 0.745 8 L CB -0.792 41.276 42.059 0.015 0.000 0.894 8 L HN 0.097 nan 8.230 nan 0.000 0.432 9 V N 0.235 120.216 119.914 0.112 0.000 2.295 9 V HA -0.311 3.796 4.120 -0.022 0.000 0.246 9 V C 2.836 178.950 176.094 0.032 0.000 1.049 9 V CA 1.733 64.125 62.300 0.153 0.000 1.024 9 V CB -1.460 30.556 31.823 0.322 0.000 0.648 9 V HN 0.632 nan 8.190 nan 0.000 0.447 10 A N -0.409 122.479 122.820 0.114 0.000 1.908 10 A HA -0.250 4.057 4.320 -0.022 0.000 0.218 10 A C 2.398 180.021 177.584 0.065 0.000 1.181 10 A CA 2.655 54.758 52.037 0.111 0.000 0.627 10 A CB -0.996 18.154 19.000 0.250 0.000 0.818 10 A HN 0.515 nan 8.150 nan 0.000 0.445 11 T N -0.256 114.313 114.554 0.026 0.000 2.737 11 T HA -0.125 4.211 4.350 -0.022 0.000 0.265 11 T C 2.125 176.852 174.700 0.046 0.000 1.038 11 T CA 1.507 63.641 62.100 0.057 0.000 1.144 11 T CB -0.216 68.677 68.868 0.040 0.000 0.866 11 T HN 0.445 nan 8.240 nan 0.000 0.434 12 Q N 0.740 120.456 119.800 -0.140 0.000 2.119 12 Q HA 0.104 4.430 4.340 -0.022 0.000 0.201 12 Q C 2.711 178.784 176.000 0.122 0.000 0.972 12 Q CA 1.348 57.057 55.803 -0.157 0.000 0.847 12 Q CB -0.740 27.431 28.738 -0.946 0.000 0.903 12 Q HN 0.555 nan 8.270 nan 0.000 0.433 13 A N 0.558 123.419 122.820 0.068 0.000 1.883 13 A HA -0.147 4.159 4.320 -0.022 0.000 0.217 13 A C 2.452 180.145 177.584 0.183 0.000 1.186 13 A CA 1.748 53.913 52.037 0.213 0.000 0.624 13 A CB -0.822 18.232 19.000 0.089 0.000 0.822 13 A HN 0.208 nan 8.150 nan 0.000 0.444 14 V N -0.006 119.996 119.914 0.147 0.000 2.407 14 V HA -0.260 3.846 4.120 -0.022 0.000 0.248 14 V C 2.644 178.860 176.094 0.204 0.000 1.055 14 V CA 2.297 64.694 62.300 0.162 0.000 1.049 14 V CB -0.834 31.089 31.823 0.166 0.000 0.662 14 V HN 0.657 nan 8.190 nan 0.000 0.455 15 R N 0.368 121.013 120.500 0.242 0.000 2.080 15 R HA -0.245 4.082 4.340 -0.022 0.000 0.236 15 R C 2.431 178.931 176.300 0.334 0.000 1.137 15 R CA 2.308 58.618 56.100 0.349 0.000 0.943 15 R CB -0.268 30.256 30.300 0.373 0.000 0.846 15 R HN 0.461 nan 8.270 nan 0.000 0.431 16 K N -0.276 120.198 120.400 0.123 0.000 2.057 16 K HA -0.097 4.209 4.320 -0.022 0.000 0.207 16 K C 1.886 178.388 176.600 -0.163 0.000 1.049 16 K CA 1.499 57.577 56.287 -0.350 0.000 0.931 16 K CB -0.163 31.821 32.500 -0.860 0.000 0.714 16 K HN 0.283 nan 8.250 nan 0.000 0.440 17 A N 0.140 122.950 122.820 -0.017 0.000 1.969 17 A HA -0.100 4.207 4.320 -0.022 0.000 0.218 17 A C 2.108 179.748 177.584 0.094 0.000 1.169 17 A CA 1.854 53.903 52.037 0.020 0.000 0.635 17 A CB -0.493 18.539 19.000 0.055 0.000 0.810 17 A HN 0.335 nan 8.150 nan 0.000 0.445 18 S N -0.554 115.249 115.700 0.172 0.000 2.368 18 S HA -0.122 4.334 4.470 -0.022 0.000 0.224 18 S C 1.840 176.566 174.600 0.209 0.000 1.029 18 S CA 1.377 59.740 58.200 0.272 0.000 0.988 18 S CB -0.365 63.061 63.200 0.376 0.000 0.838 18 S HN 0.504 nan 8.310 nan 0.000 0.462 19 L N 1.730 122.913 121.223 -0.067 0.000 2.046 19 L HA 0.034 4.361 4.340 -0.022 0.000 0.208 19 L C 2.076 178.873 176.870 -0.123 0.000 1.077 19 L CA 1.419 55.994 54.840 -0.441 0.000 0.747 19 L CB -0.606 40.982 42.059 -0.786 0.000 0.896 19 L HN 0.318 nan 8.230 nan 0.000 0.432 20 L N -1.023 120.160 121.223 -0.066 0.000 2.012 20 L HA -0.246 4.080 4.340 -0.022 0.000 0.210 20 L C 2.508 179.421 176.870 0.072 0.000 1.073 20 L CA 2.325 57.154 54.840 -0.018 0.000 0.748 20 L CB -0.636 41.399 42.059 -0.040 0.000 0.891 20 L HN 0.602 nan 8.230 nan 0.000 0.431 21 T N -2.985 111.655 114.554 0.142 0.000 2.821 21 T HA -0.203 4.134 4.350 -0.022 0.000 0.267 21 T C 1.879 176.832 174.700 0.421 0.000 1.046 21 T CA 1.190 63.439 62.100 0.248 0.000 1.139 21 T CB -0.303 68.707 68.868 0.236 0.000 0.871 21 T HN 0.140 nan 8.240 nan 0.000 0.454 22 K N 1.604 122.252 120.400 0.413 0.000 2.032 22 K HA -0.026 4.281 4.320 -0.022 0.000 0.209 22 K C 2.516 179.240 176.600 0.207 0.000 1.048 22 K CA 1.430 57.939 56.287 0.370 0.000 0.927 22 K CB -0.405 32.265 32.500 0.283 0.000 0.712 22 K HN 0.414 nan 8.250 nan 0.000 0.441 23 R N -0.131 120.443 120.500 0.123 0.000 2.073 23 R HA 0.002 4.329 4.340 -0.022 0.000 0.234 23 R C 2.480 178.815 176.300 0.058 0.000 1.134 23 R CA 1.765 57.904 56.100 0.065 0.000 0.952 23 R CB -0.437 29.875 30.300 0.020 0.000 0.850 23 R HN 0.240 nan 8.270 nan 0.000 0.433 24 I N 0.918 121.539 120.570 0.086 0.000 2.361 24 I HA -0.306 3.850 4.170 -0.022 0.000 0.251 24 I C 2.725 178.843 176.117 0.001 0.000 1.133 24 I CA 1.069 62.411 61.300 0.070 0.000 1.413 24 I CB -0.332 37.767 38.000 0.164 0.000 1.073 24 I HN 0.340 nan 8.210 nan 0.000 0.424 25 Q N 1.240 121.021 119.800 -0.032 0.000 2.065 25 Q HA -0.323 4.004 4.340 -0.022 0.000 0.213 25 Q C 2.220 178.048 176.000 -0.286 0.000 1.012 25 Q CA 3.404 58.972 55.803 -0.393 0.000 0.876 25 Q CB -0.125 28.459 28.738 -0.256 0.000 0.954 25 Q HN 0.593 nan 8.270 nan 0.000 0.413 26 S N -0.202 115.427 115.700 -0.118 0.000 2.440 26 S HA -0.175 4.281 4.470 -0.022 0.000 0.238 26 S C 1.361 175.954 174.600 -0.010 0.000 1.010 26 S CA 1.435 59.601 58.200 -0.057 0.000 0.972 26 S CB -0.220 62.972 63.200 -0.013 0.000 0.774 26 S HN 0.423 nan 8.310 nan 0.000 0.501 27 E N 0.997 121.186 120.200 -0.019 0.000 2.166 27 E HA 0.191 4.528 4.350 -0.022 0.000 0.192 27 E C 2.132 178.769 176.600 0.062 0.000 0.967 27 E CA 0.329 56.735 56.400 0.011 0.000 0.840 27 E CB -0.717 28.913 29.700 -0.116 0.000 0.795 27 E HN 0.324 nan 8.360 nan 0.000 0.470 28 V N 2.700 122.610 119.914 -0.006 0.000 2.261 28 V HA -0.265 3.842 4.120 -0.022 0.000 0.246 28 V C 2.392 178.502 176.094 0.026 0.000 1.047 28 V CA 1.972 64.286 62.300 0.024 0.000 1.015 28 V CB -0.763 31.067 31.823 0.012 0.000 0.642 28 V HN 0.385 nan 8.190 nan 0.000 0.446 29 I N 0.634 121.170 120.570 -0.057 0.000 2.208 29 I HA -0.224 3.933 4.170 -0.022 0.000 0.245 29 I C 2.544 178.670 176.117 0.015 0.000 1.097 29 I CA 2.465 63.739 61.300 -0.042 0.000 1.363 29 I CB -1.020 36.929 38.000 -0.085 0.000 1.051 29 I HN 0.476 nan 8.210 nan 0.000 0.413 30 S N 0.701 116.443 115.700 0.070 0.000 2.406 30 S HA -0.161 4.295 4.470 -0.022 0.000 0.228 30 S C 1.175 175.729 174.600 -0.076 0.000 1.020 30 S CA 0.769 58.988 58.200 0.031 0.000 0.965 30 S CB -0.716 62.548 63.200 0.107 0.000 0.798 30 S HN 0.712 nan 8.310 nan 0.000 0.488 31 H N 0.845 119.912 119.070 -0.004 0.000 2.490 31 H HA 0.486 5.029 4.556 -0.022 0.000 0.285 31 H C 0.715 176.059 175.328 0.028 0.000 1.127 31 H CA 0.170 56.224 56.048 0.010 0.000 0.993 31 H CB -0.042 29.723 29.762 0.006 0.000 1.653 31 H HN 0.492 nan 8.280 nan 0.000 0.557 32 K N 0.512 120.971 120.400 0.099 0.000 3.100 32 K HA 0.339 4.645 4.320 -0.022 0.000 0.256 32 K C 0.881 177.528 176.600 0.078 0.000 1.146 32 K CA 0.751 57.092 56.287 0.090 0.000 1.233 32 K CB -1.291 nan 32.500 nan 0.000 1.226 32 K HN 0.701 nan 8.250 nan 0.000 0.442 33 D N -0.914 119.537 120.400 0.086 0.000 2.449 33 D HA 0.043 4.670 4.640 -0.022 0.000 0.255 33 D C 1.615 177.974 176.300 0.099 0.000 1.121 33 D CA 1.082 55.125 54.000 0.072 0.000 0.830 33 D CB 0.285 nan 40.800 nan 0.000 1.280 33 D HN 0.568 nan 8.370 nan 0.000 0.522 34 S N -1.083 114.696 115.700 0.132 0.000 2.589 34 S HA 0.076 4.533 4.470 -0.022 0.000 0.235 34 S C 1.832 176.571 174.600 0.232 0.000 1.051 34 S CA 1.175 59.471 58.200 0.161 0.000 0.978 34 S CB 0.100 63.377 63.200 0.130 0.000 0.929 34 S HN 0.504 nan 8.310 nan 0.000 0.523 35 T N -0.416 114.265 114.554 0.212 0.000 3.086 35 T HA 0.280 4.617 4.350 -0.022 0.000 0.250 35 T C 0.271 175.184 174.700 0.354 0.000 1.074 35 T CA 0.044 62.288 62.100 0.240 0.000 0.988 35 T CB -0.024 68.931 68.868 0.145 0.000 0.988 35 T HN 0.230 nan 8.240 nan 0.000 0.530 36 T N 2.005 116.727 114.554 0.281 0.000 2.879 36 T HA 0.667 5.004 4.350 -0.022 0.000 0.290 36 T C -0.775 174.005 174.700 0.133 0.000 0.993 36 T CA -0.556 61.668 62.100 0.206 0.000 0.975 36 T CB 1.668 70.622 68.868 0.143 0.000 0.981 36 T HN 0.223 nan 8.240 nan 0.000 0.439 37 I N 1.894 122.519 120.570 0.091 0.000 2.603 37 I HA 0.415 4.572 4.170 -0.022 0.000 0.300 37 I C 0.158 176.294 176.117 0.031 0.000 1.017 37 I CA -0.776 60.530 61.300 0.010 0.000 1.098 37 I CB 2.273 40.222 38.000 -0.085 0.000 1.279 37 I HN 0.480 nan 8.210 nan 0.000 0.437 38 T N 5.367 119.932 114.554 0.019 0.000 2.767 38 T HA 0.339 4.676 4.350 -0.022 0.000 0.288 38 T C 0.010 174.724 174.700 0.023 0.000 0.963 38 T CA -0.695 61.422 62.100 0.028 0.000 1.019 38 T CB 0.900 69.783 68.868 0.025 0.000 0.923 38 T HN 0.403 nan 8.240 nan 0.000 0.468 39 K N 2.121 122.542 120.400 0.034 0.000 2.362 39 K HA 0.227 4.534 4.320 -0.022 0.000 0.245 39 K C 1.682 178.304 176.600 0.038 0.000 1.040 39 K CA -0.861 55.448 56.287 0.037 0.000 0.961 39 K CB 0.425 32.953 32.500 0.046 0.000 1.252 39 K HN 0.571 nan 8.250 nan 0.000 0.503 40 N N 1.117 119.841 118.700 0.041 0.000 2.381 40 N HA -0.172 4.555 4.740 -0.022 0.000 0.182 40 N C 0.471 176.008 175.510 0.045 0.000 1.025 40 N CA 1.421 54.494 53.050 0.038 0.000 0.888 40 N CB -0.238 38.272 38.487 0.038 0.000 0.965 40 N HN 0.554 nan 8.380 nan 0.000 0.438 41 D N -0.581 119.853 120.400 0.057 0.000 2.358 41 D HA 0.042 4.669 4.640 -0.022 0.000 0.224 41 D C -0.114 176.222 176.300 0.060 0.000 1.123 41 D CA -0.408 53.631 54.000 0.064 0.000 0.833 41 D CB -0.464 40.388 40.800 0.086 0.000 0.946 41 D HN 0.070 nan 8.370 nan 0.000 0.505 42 N N -0.402 118.329 118.700 0.052 0.000 2.936 42 N HA -0.182 4.545 4.740 -0.022 0.000 0.236 42 N C -0.303 175.242 175.510 0.059 0.000 0.930 42 N CA 1.171 54.250 53.050 0.049 0.000 0.966 42 N CB -1.845 36.669 38.487 0.044 0.000 1.090 42 N HN 0.554 nan 8.380 nan 0.000 0.592 43 S N 1.065 116.807 115.700 0.069 0.000 2.576 43 S HA 0.497 4.954 4.470 -0.022 0.000 0.276 43 S C -2.180 172.460 174.600 0.067 0.000 1.339 43 S CA -0.866 57.382 58.200 0.080 0.000 1.039 43 S CB 1.906 65.160 63.200 0.092 0.000 0.902 43 S HN 0.060 nan 8.310 nan 0.000 0.516 44 P HA 0.425 nan 4.420 nan 0.000 0.277 44 P C -0.979 176.347 177.300 0.044 0.000 1.240 44 P CA -0.537 62.603 63.100 0.067 0.000 0.798 44 P CB 1.257 33.009 31.700 0.086 0.000 0.979 45 V N 1.766 121.705 119.914 0.041 0.000 2.888 45 V HA 0.621 4.728 4.120 -0.022 0.000 0.309 45 V C -0.470 175.685 176.094 0.103 0.000 1.114 45 V CA -0.249 62.043 62.300 -0.014 0.000 0.940 45 V CB 2.326 34.081 31.823 -0.114 0.000 1.021 45 V HN 0.924 nan 8.190 nan 0.000 0.426 46 T N 0.963 115.578 114.554 0.102 0.000 2.907 46 T HA 0.367 4.704 4.350 -0.022 0.000 0.290 46 T C 1.009 175.926 174.700 0.362 0.000 1.066 46 T CA 0.303 62.562 62.100 0.265 0.000 1.012 46 T CB 1.576 70.587 68.868 0.239 0.000 1.184 46 T HN 0.626 nan 8.240 nan 0.000 0.522 47 T N 1.321 116.103 114.554 0.380 0.000 2.685 47 T HA -0.097 4.240 4.350 -0.022 0.000 0.268 47 T C 2.211 176.986 174.700 0.125 0.000 1.034 47 T CA 2.232 64.439 62.100 0.177 0.000 1.149 47 T CB -1.118 67.690 68.868 -0.100 0.000 0.860 47 T HN 0.897 nan 8.240 nan 0.000 0.449 48 G N 1.379 110.221 108.800 0.071 0.000 2.440 48 G HA2 -0.249 3.698 3.960 -0.022 0.000 0.218 48 G HA3 -0.249 3.698 3.960 -0.022 0.000 0.218 48 G C 1.189 176.001 174.900 -0.148 0.000 1.154 48 G CA 1.360 46.429 45.100 -0.052 0.000 0.767 48 G HN 0.490 nan 8.290 nan 0.000 0.552 49 D N -0.257 120.019 120.400 -0.207 0.000 2.104 49 D HA -0.134 4.493 4.640 -0.022 0.000 0.194 49 D C 2.109 178.288 176.300 -0.202 0.000 0.994 49 D CA 1.146 54.979 54.000 -0.278 0.000 0.830 49 D CB -0.277 40.288 40.800 -0.391 0.000 0.959 49 D HN 0.438 nan 8.370 nan 0.000 0.452 50 Y N 0.874 121.176 120.300 0.005 0.000 2.200 50 Y HA -0.038 4.498 4.550 -0.022 0.000 0.290 50 Y C 2.454 178.353 175.900 -0.002 0.000 1.137 50 Y CA 0.927 59.042 58.100 0.026 0.000 1.163 50 Y CB -0.689 37.839 38.460 0.114 0.000 0.988 50 Y HN -0.051 nan 8.280 nan 0.000 0.518 51 A N 0.030 122.926 122.820 0.126 0.000 1.902 51 A HA -0.104 4.203 4.320 -0.022 0.000 0.217 51 A C 2.450 180.042 177.584 0.013 0.000 1.181 51 A CA 1.747 53.812 52.037 0.048 0.000 0.623 51 A CB -1.199 17.806 19.000 0.009 0.000 0.818 51 A HN 0.391 nan 8.150 nan 0.000 0.443 52 A N -0.776 122.036 122.820 -0.012 0.000 1.902 52 A HA -0.216 4.091 4.320 -0.022 0.000 0.217 52 A C 2.190 179.772 177.584 -0.003 0.000 1.181 52 A CA 1.849 53.877 52.037 -0.016 0.000 0.623 52 A CB -0.593 18.387 19.000 -0.034 0.000 0.818 52 A HN 0.652 nan 8.150 nan 0.000 0.443 53 Q N -0.762 119.033 119.800 -0.008 0.000 2.084 53 Q HA -0.154 4.173 4.340 -0.022 0.000 0.202 53 Q C 2.021 178.038 176.000 0.028 0.000 0.978 53 Q CA 2.158 57.962 55.803 0.000 0.000 0.844 53 Q CB -0.290 28.443 28.738 -0.009 0.000 0.898 53 Q HN 0.615 nan 8.270 nan 0.000 0.426 54 T N 0.978 115.561 114.554 0.048 0.000 2.708 54 T HA -0.133 4.203 4.350 -0.022 0.000 0.266 54 T C 1.771 176.491 174.700 0.033 0.000 1.037 54 T CA 1.464 63.593 62.100 0.049 0.000 1.146 54 T CB -0.235 68.665 68.868 0.054 0.000 0.865 54 T HN 0.270 nan 8.240 nan 0.000 0.435 55 I N 0.483 121.067 120.570 0.022 0.000 2.163 55 I HA -0.168 3.989 4.170 -0.022 0.000 0.243 55 I C 2.244 178.400 176.117 0.065 0.000 1.085 55 I CA 1.425 62.743 61.300 0.031 0.000 1.347 55 I CB -0.369 37.623 38.000 -0.013 0.000 1.044 55 I HN 0.224 nan 8.210 nan 0.000 0.408 56 I N 0.374 120.964 120.570 0.034 0.000 2.233 56 I HA -0.267 3.889 4.170 -0.022 0.000 0.243 56 I C 2.411 178.488 176.117 -0.066 0.000 1.093 56 I CA 1.475 62.779 61.300 0.007 0.000 1.380 56 I CB -0.236 37.765 38.000 0.002 0.000 1.067 56 I HN 0.117 nan 8.210 nan 0.000 0.413 57 I N 0.700 121.235 120.570 -0.058 0.000 2.286 57 I HA -0.297 3.860 4.170 -0.022 0.000 0.248 57 I C 2.214 178.241 176.117 -0.149 0.000 1.115 57 I CA 1.570 62.805 61.300 -0.107 0.000 1.392 57 I CB -0.592 37.397 38.000 -0.018 0.000 1.065 57 I HN 0.305 nan 8.210 nan 0.000 0.418 58 N N 0.951 119.609 118.700 -0.069 0.000 2.149 58 N HA -0.171 4.555 4.740 -0.022 0.000 0.188 58 N C 1.857 177.303 175.510 -0.106 0.000 1.019 58 N CA 1.545 54.546 53.050 -0.083 0.000 0.857 58 N CB -0.044 38.463 38.487 0.033 0.000 0.997 58 N HN 0.344 nan 8.380 nan 0.000 0.426 59 A N 0.388 123.183 122.820 -0.042 0.000 1.898 59 A HA -0.081 4.226 4.320 -0.022 0.000 0.216 59 A C 2.192 179.669 177.584 -0.179 0.000 1.181 59 A CA 1.052 53.048 52.037 -0.069 0.000 0.620 59 A CB -0.734 18.299 19.000 0.055 0.000 0.819 59 A HN 0.354 nan 8.150 nan 0.000 0.442 60 I N -0.393 120.027 120.570 -0.250 0.000 2.127 60 I HA -0.289 3.868 4.170 -0.022 0.000 0.241 60 I C 2.375 178.352 176.117 -0.234 0.000 1.075 60 I CA 1.473 62.575 61.300 -0.329 0.000 1.334 60 I CB -0.216 37.395 38.000 -0.648 0.000 1.040 60 I HN 0.163 nan 8.210 nan 0.000 0.405 61 K N 0.390 120.564 120.400 -0.377 0.000 2.148 61 K HA -0.041 4.266 4.320 -0.022 0.000 0.204 61 K C 2.254 178.674 176.600 -0.301 0.000 1.050 61 K CA 1.124 57.080 56.287 -0.551 0.000 0.942 61 K CB -0.393 31.344 32.500 -1.271 0.000 0.724 61 K HN 0.223 nan 8.250 nan 0.000 0.446 62 S N 1.436 117.022 115.700 -0.189 0.000 2.423 62 S HA -0.027 4.430 4.470 -0.022 0.000 0.231 62 S C 1.508 176.013 174.600 -0.159 0.000 1.014 62 S CA 0.838 59.031 58.200 -0.012 0.000 0.965 62 S CB -0.044 63.117 63.200 -0.066 0.000 0.785 62 S HN 0.339 nan 8.310 nan 0.000 0.495 63 N N -0.240 118.275 118.700 -0.308 0.000 2.388 63 N HA 0.138 4.864 4.740 -0.022 0.000 0.176 63 N C -0.759 174.272 175.510 -0.797 0.000 1.062 63 N CA 0.633 53.326 53.050 -0.595 0.000 0.895 63 N CB 0.415 38.443 38.487 -0.765 0.000 1.018 63 N HN 0.306 nan 8.380 nan 0.000 0.456 64 F N -0.133 119.793 119.950 -0.040 0.000 2.872 64 F HA 0.370 4.882 4.527 -0.025 0.000 0.363 64 F C -2.040 173.738 175.800 -0.037 0.000 1.357 64 F CA -1.721 56.281 58.000 0.003 0.000 1.174 64 F CB 1.748 40.799 39.000 0.085 0.000 1.860 64 F HN -0.210 nan 8.300 nan 0.000 0.615 65 P HA -0.138 nan 4.420 nan 0.000 0.219 65 P C 0.817 178.137 177.300 0.033 0.000 1.146 65 P CA 1.535 64.701 63.100 0.109 0.000 0.808 65 P CB 0.354 32.158 31.700 0.174 0.000 0.779 66 D N -1.507 118.928 120.400 0.058 0.000 2.339 66 D HA 0.022 4.649 4.640 -0.022 0.000 0.217 66 D C 0.056 176.351 176.300 -0.009 0.000 1.050 66 D CA 0.395 54.407 54.000 0.021 0.000 0.856 66 D CB -0.195 40.630 40.800 0.042 0.000 0.922 66 D HN 0.186 nan 8.370 nan 0.000 0.518 67 D N 1.514 121.929 120.400 0.025 0.000 2.382 67 D HA 0.112 4.739 4.640 -0.022 0.000 0.245 67 D C 0.321 176.621 176.300 0.001 0.000 1.120 67 D CA 0.303 54.345 54.000 0.071 0.000 0.890 67 D CB 1.088 42.049 40.800 0.269 0.000 1.201 67 D HN -0.136 nan 8.370 nan 0.000 0.433 68 K N 0.502 120.896 120.400 -0.010 0.000 2.143 68 K HA 0.594 4.900 4.320 -0.022 0.000 0.272 68 K C -0.887 175.807 176.600 0.157 0.000 1.001 68 K CA -0.794 55.419 56.287 -0.124 0.000 0.915 68 K CB 1.550 33.661 32.500 -0.647 0.000 1.047 68 K HN 0.085 nan 8.250 nan 0.000 0.458 69 V N 2.441 122.469 119.914 0.190 0.000 2.623 69 V HA 0.188 4.295 4.120 -0.022 0.000 0.304 69 V C -0.668 175.640 176.094 0.358 0.000 1.054 69 V CA -1.076 61.420 62.300 0.327 0.000 0.882 69 V CB 1.873 33.815 31.823 0.197 0.000 1.002 69 V HN 0.461 nan 8.190 nan 0.000 0.424 70 V N 4.250 124.431 119.914 0.445 0.000 2.353 70 V HA 0.694 4.801 4.120 -0.022 0.000 0.264 70 V C 0.838 177.085 176.094 0.254 0.000 1.049 70 V CA 0.098 62.616 62.300 0.362 0.000 0.896 70 V CB 1.038 33.131 31.823 0.450 0.000 1.025 70 V HN 0.985 nan 8.190 nan 0.000 0.475 71 G N 2.526 111.371 108.800 0.076 0.000 2.448 71 G HA2 0.473 4.419 3.960 -0.022 0.000 0.324 71 G HA3 0.473 4.419 3.960 -0.022 0.000 0.324 71 G C 0.391 175.028 174.900 -0.439 0.000 1.203 71 G CA -0.311 44.709 45.100 -0.134 0.000 0.954 71 G HN 0.681 nan 8.290 nan 0.000 0.480 72 E N 0.210 119.911 120.200 -0.830 0.000 2.077 72 E HA -0.085 4.252 4.350 -0.022 0.000 0.193 72 E C 0.360 176.696 176.600 -0.440 0.000 0.989 72 E CA 0.879 56.623 56.400 -1.094 0.000 0.800 72 E CB 0.164 29.188 29.700 -1.127 0.000 0.746 72 E HN 0.467 nan 8.360 nan 0.000 0.452 73 E N 0.308 120.338 120.200 -0.284 0.000 2.250 73 E HA 0.297 4.634 4.350 -0.022 0.000 0.265 73 E C -0.881 175.732 176.600 0.022 0.000 1.033 73 E CA -0.359 55.963 56.400 -0.130 0.000 0.888 73 E CB 1.821 31.376 29.700 -0.241 0.000 1.151 73 E HN -0.019 nan 8.360 nan 0.000 0.412 74 S N -0.533 115.251 115.700 0.141 0.000 2.549 74 S HA 0.233 4.690 4.470 -0.022 0.000 0.280 74 S C 0.484 175.176 174.600 0.154 0.000 1.109 74 S CA -0.245 58.027 58.200 0.121 0.000 0.905 74 S CB 1.078 64.317 63.200 0.066 0.000 1.081 74 S HN 0.435 nan 8.310 nan 0.000 0.477 75 S N 2.206 117.933 115.700 0.045 0.000 2.593 75 S HA 0.166 4.622 4.470 -0.022 0.000 0.217 75 S C 0.448 175.003 174.600 -0.076 0.000 0.966 75 S CA -0.153 58.010 58.200 -0.062 0.000 0.914 75 S CB -0.347 62.813 63.200 -0.067 0.000 0.776 75 S HN 0.577 nan 8.310 nan 0.000 0.523 76 S N 1.645 117.326 115.700 -0.031 0.000 2.575 76 S HA 0.422 4.878 4.470 -0.022 0.000 0.295 76 S C 1.488 176.055 174.600 -0.055 0.000 1.267 76 S CA 0.522 58.702 58.200 -0.033 0.000 1.074 76 S CB 0.047 63.241 63.200 -0.010 0.000 0.829 76 S HN 1.153 nan 8.310 nan 0.000 0.497 77 G N 2.249 111.015 108.800 -0.057 0.000 2.234 77 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.260 77 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.260 77 G C 0.117 174.955 174.900 -0.103 0.000 0.987 77 G CA 0.005 45.064 45.100 -0.068 0.000 0.625 77 G HN 0.621 nan 8.290 nan 0.000 0.532 78 L N 2.327 123.464 121.223 -0.145 0.000 2.499 78 L HA 0.381 4.707 4.340 -0.022 0.000 0.273 78 L C 1.578 178.406 176.870 -0.070 0.000 1.195 78 L CA 0.306 55.037 54.840 -0.180 0.000 0.882 78 L CB 0.722 42.642 42.059 -0.232 0.000 1.133 78 L HN 0.515 nan 8.230 nan 0.000 0.483 79 S N 0.806 116.491 115.700 -0.025 0.000 2.600 79 S HA 0.064 4.521 4.470 -0.022 0.000 0.265 79 S C 0.650 175.278 174.600 0.047 0.000 1.325 79 S CA -0.763 57.449 58.200 0.020 0.000 1.002 79 S CB 1.225 64.450 63.200 0.043 0.000 0.921 79 S HN 0.592 nan 8.310 nan 0.000 0.554 80 D N 1.484 121.900 120.400 0.026 0.000 2.123 80 D HA -0.046 4.581 4.640 -0.022 0.000 0.196 80 D C 2.221 178.538 176.300 0.029 0.000 0.992 80 D CA 1.816 55.827 54.000 0.019 0.000 0.833 80 D CB -0.873 39.932 40.800 0.007 0.000 0.954 80 D HN 0.717 nan 8.370 nan 0.000 0.455 81 A N 0.054 122.900 122.820 0.043 0.000 1.908 81 A HA -0.188 4.119 4.320 -0.022 0.000 0.218 81 A C 2.148 179.758 177.584 0.043 0.000 1.181 81 A CA 1.059 53.119 52.037 0.038 0.000 0.627 81 A CB -0.997 18.032 19.000 0.049 0.000 0.818 81 A HN 0.268 nan 8.150 nan 0.000 0.445 82 F N 0.424 120.349 119.950 -0.041 0.000 2.113 82 F HA -0.129 4.384 4.527 -0.022 0.000 0.297 82 F C 2.275 178.033 175.800 -0.070 0.000 1.103 82 F CA 1.897 59.866 58.000 -0.052 0.000 1.248 82 F CB -0.057 38.900 39.000 -0.071 0.000 0.999 82 F HN 0.035 nan 8.300 nan 0.000 0.475 83 V N 0.025 119.985 119.914 0.075 0.000 2.407 83 V HA -0.281 3.825 4.120 -0.022 0.000 0.248 83 V C 2.553 178.610 176.094 -0.062 0.000 1.055 83 V CA 1.834 64.129 62.300 -0.007 0.000 1.049 83 V CB -1.164 30.660 31.823 0.002 0.000 0.662 83 V HN 0.560 nan 8.190 nan 0.000 0.455 84 S N 1.054 116.721 115.700 -0.056 0.000 2.402 84 S HA -0.085 4.372 4.470 -0.022 0.000 0.229 84 S C 2.051 176.589 174.600 -0.103 0.000 1.021 84 S CA 1.384 59.547 58.200 -0.062 0.000 0.974 84 S CB -0.685 62.490 63.200 -0.042 0.000 0.800 84 S HN 0.532 nan 8.310 nan 0.000 0.484 85 G N 1.670 110.367 108.800 -0.172 0.000 2.403 85 G HA2 0.023 3.969 3.960 -0.022 0.000 0.216 85 G HA3 0.023 3.969 3.960 -0.022 0.000 0.216 85 G C 1.388 176.159 174.900 -0.216 0.000 1.154 85 G CA 0.751 45.718 45.100 -0.222 0.000 0.784 85 G HN 0.558 nan 8.290 nan 0.000 0.538 86 I N 0.066 120.496 120.570 -0.233 0.000 2.163 86 I HA -0.151 4.006 4.170 -0.022 0.000 0.243 86 I C 2.573 178.643 176.117 -0.077 0.000 1.085 86 I CA 0.688 61.910 61.300 -0.130 0.000 1.347 86 I CB -0.205 37.756 38.000 -0.066 0.000 1.044 86 I HN 0.170 nan 8.210 nan 0.000 0.408 87 L N 1.263 122.446 121.223 -0.067 0.000 2.042 87 L HA -0.255 4.072 4.340 -0.022 0.000 0.210 87 L C 2.163 179.001 176.870 -0.053 0.000 1.076 87 L CA 2.038 56.850 54.840 -0.047 0.000 0.749 87 L CB -0.927 41.110 42.059 -0.036 0.000 0.893 87 L HN 0.255 nan 8.230 nan 0.000 0.432 88 N N -0.546 118.115 118.700 -0.066 0.000 2.104 88 N HA -0.218 4.508 4.740 -0.022 0.000 0.190 88 N C 1.748 177.220 175.510 -0.064 0.000 1.024 88 N CA 1.627 54.639 53.050 -0.063 0.000 0.853 88 N CB -0.103 38.341 38.487 -0.071 0.000 1.008 88 N HN 0.381 nan 8.380 nan 0.000 0.424 89 E N 0.205 120.361 120.200 -0.074 0.000 2.110 89 E HA -0.117 4.220 4.350 -0.022 0.000 0.193 89 E C 2.165 178.730 176.600 -0.059 0.000 0.988 89 E CA 0.671 57.032 56.400 -0.065 0.000 0.804 89 E CB -0.232 29.430 29.700 -0.064 0.000 0.745 89 E HN 0.556 nan 8.360 nan 0.000 0.458 90 I N 1.157 121.692 120.570 -0.058 0.000 2.179 90 I HA -0.266 3.891 4.170 -0.022 0.000 0.242 90 I C 2.211 178.286 176.117 -0.070 0.000 1.088 90 I CA 1.108 62.368 61.300 -0.066 0.000 1.357 90 I CB -0.171 37.797 38.000 -0.053 0.000 1.051 90 I HN -0.047 nan 8.210 nan 0.000 0.409 91 K N 0.977 121.345 120.400 -0.053 0.000 2.103 91 K HA 0.003 4.310 4.320 -0.022 0.000 0.204 91 K C 2.164 178.739 176.600 -0.041 0.000 1.052 91 K CA 1.373 57.633 56.287 -0.044 0.000 0.945 91 K CB -0.700 31.780 32.500 -0.034 0.000 0.722 91 K HN 0.300 nan 8.250 nan 0.000 0.443 92 A N 1.709 124.504 122.820 -0.042 0.000 1.902 92 A HA -0.236 4.071 4.320 -0.022 0.000 0.217 92 A C 2.157 179.722 177.584 -0.032 0.000 1.181 92 A CA 2.094 54.110 52.037 -0.036 0.000 0.623 92 A CB -0.731 18.245 19.000 -0.040 0.000 0.818 92 A HN 0.428 nan 8.150 nan 0.000 0.443 93 N N 0.013 118.686 118.700 -0.046 0.000 2.188 93 N HA -0.141 4.585 4.740 -0.022 0.000 0.184 93 N C 1.151 176.642 175.510 -0.033 0.000 1.018 93 N CA 1.614 54.635 53.050 -0.048 0.000 0.858 93 N CB -0.228 38.207 38.487 -0.086 0.000 0.989 93 N HN 0.385 nan 8.380 nan 0.000 0.426 94 D N 0.237 120.601 120.400 -0.060 0.000 2.144 94 D HA -0.165 4.461 4.640 -0.022 0.000 0.199 94 D C 1.609 177.923 176.300 0.024 0.000 0.984 94 D CA 0.725 54.700 54.000 -0.041 0.000 0.834 94 D CB -0.257 40.505 40.800 -0.064 0.000 0.955 94 D HN 0.433 nan 8.370 nan 0.000 0.465 95 E N 0.853 121.057 120.200 0.005 0.000 2.106 95 E HA -0.106 4.231 4.350 -0.022 0.000 0.192 95 E C 2.140 178.746 176.600 0.010 0.000 0.984 95 E CA 0.459 56.863 56.400 0.006 0.000 0.806 95 E CB 0.155 29.850 29.700 -0.008 0.000 0.750 95 E HN 0.083 nan 8.360 nan 0.000 0.458 96 V N 0.485 120.412 119.914 0.022 0.000 2.323 96 V HA -0.226 3.881 4.120 -0.022 0.000 0.244 96 V C 2.283 178.409 176.094 0.052 0.000 1.041 96 V CA 1.844 64.157 62.300 0.022 0.000 1.025 96 V CB -0.818 31.024 31.823 0.032 0.000 0.656 96 V HN 0.302 nan 8.190 nan 0.000 0.451 97 Y N 1.916 122.208 120.300 -0.013 0.000 2.145 97 Y HA -0.220 4.320 4.550 -0.016 0.000 0.286 97 Y C 2.461 178.380 175.900 0.032 0.000 1.145 97 Y CA 2.072 60.212 58.100 0.066 0.000 1.148 97 Y CB -0.169 38.281 38.460 -0.017 0.000 0.981 97 Y HN 0.305 nan 8.280 nan 0.000 0.507 98 N N 0.283 119.078 118.700 0.158 0.000 2.381 98 N HA -0.117 4.610 4.740 -0.022 0.000 0.182 98 N C 1.440 176.926 175.510 -0.040 0.000 1.025 98 N CA 1.215 54.311 53.050 0.076 0.000 0.888 98 N CB -0.220 38.324 38.487 0.095 0.000 0.965 98 N HN 0.424 nan 8.380 nan 0.000 0.438 99 K N 0.115 120.465 120.400 -0.082 0.000 2.148 99 K HA 0.025 4.332 4.320 -0.022 0.000 0.204 99 K C 0.912 177.381 176.600 -0.220 0.000 1.050 99 K CA 1.104 57.318 56.287 -0.122 0.000 0.942 99 K CB 0.044 32.470 32.500 -0.123 0.000 0.724 99 K HN 0.281 nan 8.250 nan 0.000 0.446 100 N N -1.753 116.715 118.700 -0.386 0.000 2.503 100 N HA 0.048 4.774 4.740 -0.022 0.000 0.210 100 N C 0.071 175.095 175.510 -0.809 0.000 1.077 100 N CA 0.220 52.837 53.050 -0.723 0.000 0.855 100 N CB 0.644 38.415 38.487 -1.194 0.000 1.323 100 N HN 0.029 nan 8.380 nan 0.000 0.452 101 Y N 0.659 120.774 120.300 -0.307 0.000 2.738 101 Y HA 0.338 4.864 4.550 -0.040 0.000 0.249 101 Y C -0.176 175.479 175.900 -0.408 0.000 1.157 101 Y CA -0.919 56.925 58.100 -0.428 0.000 1.189 101 Y CB 0.002 38.014 38.460 -0.746 0.000 1.262 101 Y HN -0.179 nan 8.280 nan 0.000 0.554 102 K N 2.327 122.667 120.400 -0.100 0.000 2.448 102 K HA 0.058 4.365 4.320 -0.022 0.000 0.278 102 K C -0.024 176.668 176.600 0.153 0.000 1.009 102 K CA -0.105 56.245 56.287 0.104 0.000 0.995 102 K CB 0.560 33.114 32.500 0.090 0.000 0.917 102 K HN -0.021 nan 8.250 nan 0.000 0.481 103 K N 3.672 124.236 120.400 0.273 0.000 2.213 103 K HA 0.102 4.409 4.320 -0.022 0.000 0.270 103 K C -1.127 175.607 176.600 0.222 0.000 1.002 103 K CA -0.577 55.842 56.287 0.219 0.000 0.868 103 K CB 1.245 33.874 32.500 0.215 0.000 1.093 103 K HN 0.584 nan 8.250 nan 0.000 0.454 104 D N 3.006 123.495 120.400 0.148 0.000 2.443 104 D HA 0.030 4.656 4.640 -0.022 0.000 0.239 104 D C -0.424 175.960 176.300 0.140 0.000 1.136 104 D CA 1.006 55.081 54.000 0.125 0.000 0.879 104 D CB 0.511 41.360 40.800 0.081 0.000 1.195 104 D HN 0.736 nan 8.370 nan 0.000 0.443 105 D N 1.359 121.826 120.400 0.113 0.000 2.800 105 D HA -0.257 4.369 4.640 -0.022 0.000 0.232 105 D C -1.482 174.893 176.300 0.125 0.000 1.137 105 D CA 0.608 54.659 54.000 0.084 0.000 0.718 105 D CB -1.364 39.475 40.800 0.066 0.000 1.084 105 D HN 0.279 nan 8.370 nan 0.000 0.432 106 F N 0.132 120.081 119.950 -0.002 0.000 2.561 106 F HA 0.564 5.085 4.527 -0.010 0.000 0.313 106 F C -1.228 174.526 175.800 -0.076 0.000 1.126 106 F CA -0.920 57.039 58.000 -0.068 0.000 0.918 106 F CB 1.129 40.076 39.000 -0.088 0.000 1.199 106 F HN -0.099 nan 8.300 nan 0.000 0.444 107 L N 6.840 127.361 121.223 -1.170 0.000 2.322 107 L HA 0.386 4.712 4.340 -0.022 0.000 0.281 107 L C -0.172 176.148 176.870 -0.918 0.000 1.014 107 L CA -0.468 53.945 54.840 -0.712 0.000 0.815 107 L CB 1.599 43.407 42.059 -0.418 0.000 1.247 107 L HN 0.723 nan 8.230 nan 0.000 0.421 108 F N 0.092 119.886 119.950 -0.260 0.000 2.619 108 F HA 0.061 4.569 4.527 -0.030 0.000 0.293 108 F C 1.293 177.048 175.800 -0.076 0.000 1.119 108 F CA 0.112 58.059 58.000 -0.087 0.000 1.445 108 F CB 0.614 39.635 39.000 0.035 0.000 1.119 108 F HN 0.541 nan 8.300 nan 0.000 0.573 109 T N -1.840 112.767 114.554 0.088 0.000 2.843 109 T HA 0.631 4.967 4.350 -0.022 0.000 0.302 109 T C -0.917 173.803 174.700 0.033 0.000 1.232 109 T CA -0.829 61.321 62.100 0.083 0.000 1.009 109 T CB 2.689 71.616 68.868 0.098 0.000 1.254 109 T HN 0.102 nan 8.240 nan 0.000 0.504 110 N N -0.760 117.975 118.700 0.057 0.000 3.439 110 N HA 0.312 5.039 4.740 -0.022 0.000 0.313 110 N C -0.055 175.454 175.510 -0.001 0.000 1.598 110 N CA -0.672 52.386 53.050 0.013 0.000 0.830 110 N CB -0.123 38.358 38.487 -0.009 0.000 1.849 110 N HN 0.528 nan 8.380 nan 0.000 0.598 111 D N -0.350 120.027 120.400 -0.038 0.000 2.123 111 D HA -0.201 4.426 4.640 -0.022 0.000 0.196 111 D C 1.172 177.396 176.300 -0.126 0.000 0.992 111 D CA 1.508 55.470 54.000 -0.063 0.000 0.833 111 D CB 0.181 40.943 40.800 -0.064 0.000 0.954 111 D HN 0.670 nan 8.370 nan 0.000 0.455 112 Q N -0.563 119.105 119.800 -0.218 0.000 2.187 112 Q HA -0.089 4.238 4.340 -0.022 0.000 0.199 112 Q C -0.091 175.481 176.000 -0.714 0.000 0.957 112 Q CA 0.777 56.273 55.803 -0.511 0.000 0.857 112 Q CB 0.251 28.571 28.738 -0.697 0.000 0.929 112 Q HN 0.110 nan 8.270 nan 0.000 0.453 113 F N 0.598 120.556 119.950 0.013 0.000 2.660 113 F HA 0.351 4.864 4.527 -0.023 0.000 0.352 113 F C -2.002 173.811 175.800 0.021 0.000 1.257 113 F CA -2.233 55.787 58.000 0.034 0.000 1.200 113 F CB 1.709 40.730 39.000 0.036 0.000 1.473 113 F HN 0.046 nan 8.300 nan 0.000 0.561 114 P HA -0.032 nan 4.420 nan 0.000 0.231 114 P C 0.606 177.953 177.300 0.079 0.000 1.168 114 P CA 0.427 63.572 63.100 0.075 0.000 0.779 114 P CB 0.816 32.535 31.700 0.030 0.000 0.844 115 L N -0.680 120.603 121.223 0.100 0.000 3.713 115 L HA -0.186 4.141 4.340 -0.022 0.000 0.499 115 L C 0.969 177.863 176.870 0.042 0.000 1.281 115 L CA 0.994 55.879 54.840 0.075 0.000 0.796 115 L CB -2.092 40.012 42.059 0.074 0.000 1.535 115 L HN 0.052 nan 8.230 nan 0.000 0.851 116 K N -0.982 119.439 120.400 0.035 0.000 2.387 116 K HA 0.311 4.618 4.320 -0.022 0.000 0.197 116 K C 0.797 177.403 176.600 0.010 0.000 1.127 116 K CA 0.577 56.874 56.287 0.018 0.000 0.950 116 K CB 0.458 32.967 32.500 0.014 0.000 1.017 116 K HN 0.646 nan 8.250 nan 0.000 0.519 117 S N -0.786 114.923 115.700 0.014 0.000 2.689 117 S HA 0.301 4.757 4.470 -0.022 0.000 0.306 117 S C 1.133 175.735 174.600 0.004 0.000 1.104 117 S CA -0.908 57.295 58.200 0.006 0.000 0.973 117 S CB 1.029 64.233 63.200 0.006 0.000 1.121 117 S HN 0.126 nan 8.310 nan 0.000 0.523 118 L N 0.343 121.564 121.223 -0.003 0.000 2.083 118 L HA -0.106 4.221 4.340 -0.022 0.000 0.209 118 L C 2.428 179.295 176.870 -0.006 0.000 1.083 118 L CA 1.507 56.342 54.840 -0.007 0.000 0.752 118 L CB -0.832 41.221 42.059 -0.010 0.000 0.899 118 L HN 0.672 nan 8.230 nan 0.000 0.433 119 E N 0.110 120.307 120.200 -0.004 0.000 2.106 119 E HA -0.180 4.157 4.350 -0.022 0.000 0.192 119 E C 1.827 178.428 176.600 0.001 0.000 0.984 119 E CA 0.972 57.368 56.400 -0.007 0.000 0.806 119 E CB -0.253 29.443 29.700 -0.006 0.000 0.750 119 E HN 0.382 nan 8.360 nan 0.000 0.458 120 D N -0.060 120.352 120.400 0.020 0.000 2.097 120 D HA -0.124 4.503 4.640 -0.022 0.000 0.195 120 D C 2.009 178.335 176.300 0.043 0.000 0.989 120 D CA 0.964 54.995 54.000 0.051 0.000 0.827 120 D CB -0.270 40.571 40.800 0.068 0.000 0.966 120 D HN 0.041 nan 8.370 nan 0.000 0.456 121 V N 1.314 121.244 119.914 0.025 0.000 2.287 121 V HA -0.275 3.832 4.120 -0.022 0.000 0.248 121 V C 2.524 178.621 176.094 0.005 0.000 1.053 121 V CA 1.749 64.061 62.300 0.020 0.000 1.027 121 V CB -0.433 31.395 31.823 0.008 0.000 0.646 121 V HN 0.141 nan 8.190 nan 0.000 0.447 122 R N -0.364 120.126 120.500 -0.017 0.000 2.083 122 R HA -0.234 4.093 4.340 -0.022 0.000 0.237 122 R C 2.472 178.729 176.300 -0.071 0.000 1.137 122 R CA 1.940 58.015 56.100 -0.040 0.000 0.951 122 R CB -0.455 29.817 30.300 -0.046 0.000 0.851 122 R HN 0.625 nan 8.270 nan 0.000 0.434 123 Q N 0.641 120.385 119.800 -0.092 0.000 2.084 123 Q HA -0.183 4.144 4.340 -0.022 0.000 0.202 123 Q C 2.010 177.830 176.000 -0.300 0.000 0.978 123 Q CA 1.370 57.039 55.803 -0.223 0.000 0.844 123 Q CB 0.118 28.759 28.738 -0.161 0.000 0.898 123 Q HN 0.246 nan 8.270 nan 0.000 0.426 124 I N 0.883 121.423 120.570 -0.050 0.000 2.202 124 I HA -0.263 3.894 4.170 -0.022 0.000 0.242 124 I C 2.394 178.562 176.117 0.084 0.000 1.091 124 I CA 1.145 62.508 61.300 0.106 0.000 1.368 124 I CB -1.050 37.027 38.000 0.127 0.000 1.058 124 I HN 0.333 nan 8.210 nan 0.000 0.410 125 I N 0.973 121.570 120.570 0.044 0.000 2.194 125 I HA -0.320 3.836 4.170 -0.022 0.000 0.246 125 I C 1.749 177.896 176.117 0.050 0.000 1.093 125 I CA 1.549 62.891 61.300 0.069 0.000 1.355 125 I CB -0.420 37.637 38.000 0.096 0.000 1.046 125 I HN 0.194 nan 8.210 nan 0.000 0.413 126 D N 0.104 120.489 120.400 -0.024 0.000 2.363 126 D HA -0.067 4.560 4.640 -0.022 0.000 0.220 126 D C 1.727 178.023 176.300 -0.007 0.000 0.994 126 D CA 0.685 54.663 54.000 -0.037 0.000 0.890 126 D CB -0.082 40.663 40.800 -0.092 0.000 0.906 126 D HN 0.228 nan 8.370 nan 0.000 0.530 127 F N 0.885 120.852 119.950 0.029 0.000 2.641 127 F HA 0.075 4.589 4.527 -0.022 0.000 0.298 127 F C 2.366 178.191 175.800 0.043 0.000 1.146 127 F CA 0.244 58.259 58.000 0.024 0.000 1.464 127 F CB -0.493 38.492 39.000 -0.024 0.000 1.101 127 F HN -0.036 nan 8.300 nan 0.000 0.585 128 G N -0.116 108.803 108.800 0.197 0.000 3.210 128 G HA2 -0.154 3.793 3.960 -0.022 0.000 0.220 128 G HA3 -0.154 3.793 3.960 -0.022 0.000 0.220 128 G C 1.109 176.096 174.900 0.146 0.000 1.200 128 G CA 0.155 45.344 45.100 0.149 0.000 0.834 128 G HN 0.369 nan 8.290 nan 0.000 0.524 129 N N -0.428 118.371 118.700 0.165 0.000 2.313 129 N HA 0.016 4.743 4.740 -0.022 0.000 0.207 129 N C 0.053 175.671 175.510 0.181 0.000 1.141 129 N CA -0.942 52.192 53.050 0.140 0.000 0.830 129 N CB -0.265 38.284 38.487 0.104 0.000 1.008 129 N HN 0.244 nan 8.380 nan 0.000 0.481 130 Y N 1.480 121.820 120.300 0.066 0.000 2.457 130 Y HA 0.119 4.655 4.550 -0.022 0.000 0.341 130 Y C 1.044 176.930 175.900 -0.024 0.000 1.240 130 Y CA -0.013 58.093 58.100 0.010 0.000 1.437 130 Y CB 0.913 39.366 38.460 -0.012 0.000 1.328 130 Y HN 0.064 nan 8.280 nan 0.000 0.588 131 E N 3.168 122.993 120.200 -0.625 0.000 2.501 131 E HA 0.233 4.570 4.350 -0.022 0.000 0.201 131 E C 0.964 177.118 176.600 -0.744 0.000 1.016 131 E CA 0.542 56.643 56.400 -0.499 0.000 0.920 131 E CB 0.003 29.517 29.700 -0.311 0.000 1.023 131 E HN 0.968 nan 8.360 nan 0.000 0.474 132 G N 0.792 108.720 108.800 -1.453 0.000 2.593 132 G HA2 -0.027 3.920 3.960 -0.022 0.000 0.237 132 G HA3 -0.027 3.920 3.960 -0.022 0.000 0.237 132 G C 0.381 174.841 174.900 -0.732 0.000 1.312 132 G CA -0.195 44.119 45.100 -1.309 0.000 0.896 132 G HN 0.759 nan 8.290 nan 0.000 0.574 133 G N -2.360 106.284 108.800 -0.260 0.000 2.334 133 G HA2 0.477 4.424 3.960 -0.022 0.000 0.315 133 G HA3 0.477 4.424 3.960 -0.022 0.000 0.315 133 G C 0.310 175.290 174.900 0.133 0.000 1.284 133 G CA 0.718 45.790 45.100 -0.047 0.000 0.985 133 G HN 1.838 nan 8.290 nan 0.000 0.504 134 R N 0.152 120.702 120.500 0.084 0.000 2.161 134 R HA 0.267 4.594 4.340 -0.022 0.000 0.213 134 R C 0.849 177.210 176.300 0.101 0.000 1.055 134 R CA 1.517 57.669 56.100 0.086 0.000 0.996 134 R CB -0.098 30.225 30.300 0.038 0.000 0.901 134 R HN 0.454 nan 8.270 nan 0.000 0.456 135 K N -0.110 120.359 120.400 0.114 0.000 2.259 135 K HA 0.534 4.841 4.320 -0.022 0.000 0.249 135 K C -0.412 176.273 176.600 0.142 0.000 0.942 135 K CA -0.247 56.098 56.287 0.097 0.000 0.816 135 K CB 1.858 34.399 32.500 0.069 0.000 1.155 135 K HN 0.304 nan 8.250 nan 0.000 0.428 136 G N 1.488 110.341 108.800 0.089 0.000 2.760 136 G HA2 -0.258 3.689 3.960 -0.022 0.000 0.246 136 G HA3 -0.258 3.689 3.960 -0.022 0.000 0.246 136 G C -0.987 173.961 174.900 0.080 0.000 1.359 136 G CA -0.633 44.513 45.100 0.077 0.000 0.861 136 G HN 0.664 nan 8.290 nan 0.000 0.541 137 R N -0.204 120.308 120.500 0.019 0.000 2.312 137 R HA 0.734 5.061 4.340 -0.022 0.000 0.311 137 R C -0.273 176.039 176.300 0.020 0.000 1.004 137 R CA -0.496 55.544 56.100 -0.099 0.000 0.902 137 R CB 0.441 30.630 30.300 -0.185 0.000 1.073 137 R HN 1.255 nan 8.270 nan 0.000 0.457 138 F N 0.940 120.788 119.950 -0.171 0.000 2.654 138 F HA 0.557 5.071 4.527 -0.021 0.000 0.308 138 F C -1.900 173.814 175.800 -0.142 0.000 1.108 138 F CA -1.569 56.373 58.000 -0.097 0.000 0.957 138 F CB 0.648 39.725 39.000 0.127 0.000 1.309 138 F HN 0.345 nan 8.300 nan 0.000 0.446 139 W N 1.167 122.567 121.300 0.166 0.000 2.303 139 W HA 0.606 5.250 4.660 -0.026 0.000 0.334 139 W C -0.576 176.107 176.519 0.274 0.000 1.197 139 W CA -0.578 56.821 57.345 0.090 0.000 1.262 139 W CB 1.521 31.014 29.460 0.056 0.000 1.153 139 W HN 0.814 nan 8.180 nan 0.000 0.596 140 C N 5.195 124.748 119.300 0.421 0.000 2.397 140 C HA 0.756 5.203 4.460 -0.022 0.000 0.325 140 C C -1.400 173.793 174.990 0.339 0.000 1.201 140 C CA -0.768 58.504 59.018 0.423 0.000 1.377 140 C CB -0.631 27.315 27.740 0.343 0.000 2.038 140 C HN 0.572 nan 8.230 nan 0.000 0.457 141 L N 5.927 127.323 121.223 0.290 0.000 2.406 141 L HA 0.663 4.990 4.340 -0.022 0.000 0.272 141 L C -1.066 175.811 176.870 0.012 0.000 0.980 141 L CA 0.366 55.298 54.840 0.154 0.000 0.831 141 L CB 1.614 43.730 42.059 0.094 0.000 1.253 141 L HN 0.718 nan 8.230 nan 0.000 0.406 142 D N 6.713 127.145 120.400 0.053 0.000 2.460 142 D HA 0.432 5.058 4.640 -0.022 0.000 0.232 142 D C -2.017 174.270 176.300 -0.023 0.000 1.079 142 D CA -2.027 51.934 54.000 -0.065 0.000 0.864 142 D CB 2.195 43.077 40.800 0.137 0.000 1.048 142 D HN 0.368 nan 8.370 nan 0.000 0.523 143 P HA 0.019 nan 4.420 nan 0.000 0.217 143 P C 0.381 177.658 177.300 -0.039 0.000 1.151 143 P CA 0.621 63.688 63.100 -0.056 0.000 0.828 143 P CB 0.872 32.507 31.700 -0.109 0.000 0.788 144 I N 0.293 120.815 120.570 -0.079 0.000 2.476 144 I HA 0.256 4.412 4.170 -0.022 0.000 0.281 144 I C -0.566 175.577 176.117 0.044 0.000 1.040 144 I CA -0.861 60.415 61.300 -0.040 0.000 1.094 144 I CB 1.650 39.467 38.000 -0.305 0.000 1.219 144 I HN -0.245 nan 8.210 nan 0.000 0.450 145 D N 5.069 125.560 120.400 0.152 0.000 2.277 145 D HA 0.477 5.103 4.640 -0.022 0.000 0.249 145 D C 0.854 177.290 176.300 0.227 0.000 1.134 145 D CA 0.680 54.789 54.000 0.182 0.000 0.863 145 D CB 1.159 42.075 40.800 0.194 0.000 1.143 145 D HN 0.802 nan 8.370 nan 0.000 0.458 146 G N 2.785 111.714 108.800 0.215 0.000 2.255 146 G HA2 -0.270 3.677 3.960 -0.022 0.000 0.239 146 G HA3 -0.270 3.677 3.960 -0.022 0.000 0.239 146 G C 1.085 176.135 174.900 0.250 0.000 1.083 146 G CA 0.318 45.571 45.100 0.255 0.000 0.826 146 G HN 0.556 nan 8.290 nan 0.000 0.493 147 T N 0.028 114.684 114.554 0.170 0.000 2.737 147 T HA -0.117 4.220 4.350 -0.022 0.000 0.269 147 T C 2.418 177.246 174.700 0.215 0.000 1.040 147 T CA 1.723 63.910 62.100 0.146 0.000 1.142 147 T CB -0.129 68.781 68.868 0.070 0.000 0.861 147 T HN 0.612 nan 8.240 nan 0.000 0.456 148 K N 0.435 120.952 120.400 0.195 0.000 2.148 148 K HA -0.008 4.299 4.320 -0.022 0.000 0.204 148 K C 2.659 179.353 176.600 0.156 0.000 1.050 148 K CA 1.077 57.459 56.287 0.157 0.000 0.942 148 K CB -0.391 32.187 32.500 0.130 0.000 0.724 148 K HN 0.397 nan 8.250 nan 0.000 0.446 149 G N 1.107 110.030 108.800 0.206 0.000 2.402 149 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.216 149 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.216 149 G C 1.318 176.374 174.900 0.260 0.000 1.162 149 G CA 0.355 45.592 45.100 0.228 0.000 0.777 149 G HN 0.232 nan 8.290 nan 0.000 0.539 150 F N 1.405 121.411 119.950 0.093 0.000 2.065 150 F HA -0.104 4.409 4.527 -0.023 0.000 0.298 150 F C 2.408 178.170 175.800 -0.063 0.000 1.112 150 F CA 1.537 59.461 58.000 -0.128 0.000 1.212 150 F CB -0.334 38.425 39.000 -0.402 0.000 0.975 150 F HN 0.055 nan 8.300 nan 0.000 0.476 151 L N -0.244 120.977 121.223 -0.002 0.000 2.201 151 L HA -0.134 4.192 4.340 -0.022 0.000 0.212 151 L C 2.437 179.268 176.870 -0.065 0.000 1.105 151 L CA 1.033 55.818 54.840 -0.091 0.000 0.775 151 L CB -0.545 41.536 42.059 0.035 0.000 0.913 151 L HN 0.043 nan 8.230 nan 0.000 0.440 152 R N 0.099 120.600 120.500 0.003 0.000 2.323 152 R HA 0.008 4.334 4.340 -0.022 0.000 0.198 152 R C 1.193 177.498 176.300 0.008 0.000 0.988 152 R CA 0.584 56.693 56.100 0.015 0.000 1.041 152 R CB -0.065 30.264 30.300 0.048 0.000 0.926 152 R HN 0.456 nan 8.270 nan 0.000 0.476 153 G N 1.043 109.829 108.800 -0.023 0.000 2.160 153 G HA2 -0.304 3.642 3.960 -0.022 0.000 0.251 153 G HA3 -0.304 3.642 3.960 -0.022 0.000 0.251 153 G C -0.059 174.899 174.900 0.097 0.000 1.008 153 G CA 0.821 45.924 45.100 0.005 0.000 0.724 153 G HN 0.445 nan 8.290 nan 0.000 0.514 154 E N -1.054 119.237 120.200 0.152 0.000 3.055 154 E HA 0.481 4.818 4.350 -0.022 0.000 0.224 154 E C 0.158 176.939 176.600 0.302 0.000 0.662 154 E CA -0.939 55.575 56.400 0.190 0.000 1.557 154 E CB 0.219 30.008 29.700 0.149 0.000 1.888 154 E HN 0.144 nan 8.360 nan 0.000 0.399 155 Q N 0.487 120.452 119.800 0.275 0.000 2.299 155 Q HA 0.411 4.738 4.340 -0.022 0.000 0.246 155 Q C -0.723 175.522 176.000 0.408 0.000 0.935 155 Q CA -0.000 55.968 55.803 0.275 0.000 0.887 155 Q CB 0.863 29.714 28.738 0.189 0.000 1.223 155 Q HN 0.398 nan 8.270 nan 0.000 0.439 156 F N -1.872 118.199 119.950 0.201 0.000 2.779 156 F HA 0.859 5.374 4.527 -0.021 0.000 0.316 156 F C -1.819 174.082 175.800 0.169 0.000 1.164 156 F CA -1.402 56.712 58.000 0.189 0.000 0.924 156 F CB 0.942 40.082 39.000 0.234 0.000 1.348 156 F HN 0.504 nan 8.300 nan 0.000 0.467 157 A N 0.684 123.607 122.820 0.172 0.000 2.572 157 A HA 0.754 5.061 4.320 -0.022 0.000 0.295 157 A C -2.094 175.605 177.584 0.192 0.000 1.072 157 A CA -0.865 51.216 52.037 0.073 0.000 0.691 157 A CB 1.721 20.778 19.000 0.095 0.000 1.291 157 A HN 1.027 nan 8.150 nan 0.000 0.404 158 V N 0.769 120.780 119.914 0.161 0.000 2.328 158 V HA 0.406 4.513 4.120 -0.022 0.000 0.278 158 V C -0.556 175.629 176.094 0.152 0.000 1.021 158 V CA -0.396 62.002 62.300 0.163 0.000 0.838 158 V CB 0.495 32.419 31.823 0.169 0.000 0.999 158 V HN 0.906 nan 8.190 nan 0.000 0.447 159 C N 6.606 125.992 119.300 0.144 0.000 2.340 159 C HA 0.767 5.214 4.460 -0.022 0.000 0.323 159 C C -0.356 174.728 174.990 0.157 0.000 1.260 159 C CA -0.704 58.406 59.018 0.155 0.000 1.464 159 C CB 0.839 28.681 27.740 0.171 0.000 2.156 159 C HN 0.748 nan 8.230 nan 0.000 0.476 160 L N 3.537 124.857 121.223 0.161 0.000 2.408 160 L HA 0.938 5.265 4.340 -0.022 0.000 0.268 160 L C -0.329 176.652 176.870 0.185 0.000 0.986 160 L CA -0.076 54.882 54.840 0.196 0.000 0.820 160 L CB 1.574 43.752 42.059 0.198 0.000 1.303 160 L HN 0.863 nan 8.230 nan 0.000 0.411 161 A N 4.020 126.953 122.820 0.189 0.000 2.515 161 A HA 0.825 5.131 4.320 -0.022 0.000 0.296 161 A C -2.092 175.458 177.584 -0.057 0.000 1.094 161 A CA -0.551 51.507 52.037 0.035 0.000 0.718 161 A CB 1.660 20.613 19.000 -0.078 0.000 1.307 161 A HN 0.725 nan 8.150 nan 0.000 0.408 162 L N 1.475 122.501 121.223 -0.329 0.000 2.325 162 L HA 0.724 5.051 4.340 -0.022 0.000 0.281 162 L C -1.179 175.346 176.870 -0.574 0.000 1.004 162 L CA -0.209 54.231 54.840 -0.667 0.000 0.823 162 L CB 0.996 42.473 42.059 -0.970 0.000 1.236 162 L HN 0.593 nan 8.230 nan 0.000 0.415 163 I N 5.326 125.466 120.570 -0.716 0.000 2.404 163 I HA 0.536 4.693 4.170 -0.022 0.000 0.293 163 I C -0.934 174.841 176.117 -0.570 0.000 0.992 163 I CA -0.808 60.086 61.300 -0.677 0.000 1.149 163 I CB 1.959 39.377 38.000 -0.970 0.000 1.315 163 I HN 0.253 nan 8.210 nan 0.000 0.446 164 V N 4.724 124.434 119.914 -0.341 0.000 2.525 164 V HA 0.285 4.391 4.120 -0.022 0.000 0.299 164 V C -0.547 175.480 176.094 -0.113 0.000 1.034 164 V CA -0.658 61.515 62.300 -0.213 0.000 0.863 164 V CB 1.534 33.234 31.823 -0.206 0.000 0.999 164 V HN 0.828 nan 8.190 nan 0.000 0.423 165 D N 4.057 124.436 120.400 -0.035 0.000 2.708 165 D HA -0.190 4.437 4.640 -0.022 0.000 0.236 165 D C 1.344 177.651 176.300 0.011 0.000 1.146 165 D CA 1.795 55.797 54.000 0.004 0.000 0.662 165 D CB -1.060 39.729 40.800 -0.018 0.000 1.059 165 D HN 1.513 nan 8.370 nan 0.000 0.428 166 G N -2.241 106.585 108.800 0.043 0.000 2.184 166 G HA2 -0.303 3.644 3.960 -0.022 0.000 0.264 166 G HA3 -0.303 3.644 3.960 -0.022 0.000 0.264 166 G C 0.341 175.270 174.900 0.049 0.000 0.975 166 G CA 0.407 45.555 45.100 0.080 0.000 0.642 166 G HN 0.640 nan 8.290 nan 0.000 0.536 167 V N 1.009 120.898 119.914 -0.042 0.000 2.495 167 V HA 0.543 4.650 4.120 -0.022 0.000 0.298 167 V C 0.791 176.769 176.094 -0.192 0.000 1.031 167 V CA -0.873 61.379 62.300 -0.080 0.000 0.871 167 V CB 2.006 33.774 31.823 -0.092 0.000 0.988 167 V HN 0.264 nan 8.190 nan 0.000 0.432 168 V N 5.444 125.202 119.914 -0.260 0.000 2.446 168 V HA 0.085 4.191 4.120 -0.022 0.000 0.276 168 V C 0.989 176.920 176.094 -0.271 0.000 1.030 168 V CA 0.139 62.225 62.300 -0.356 0.000 1.033 168 V CB 0.842 32.367 31.823 -0.497 0.000 0.993 168 V HN 0.921 nan 8.190 nan 0.000 0.477 169 Q N 3.556 123.191 119.800 -0.275 0.000 2.391 169 Q HA 0.365 4.692 4.340 -0.022 0.000 0.211 169 Q C 0.096 175.980 176.000 -0.194 0.000 0.908 169 Q CA 0.443 56.112 55.803 -0.222 0.000 0.920 169 Q CB 1.141 29.737 28.738 -0.236 0.000 1.056 169 Q HN 0.721 nan 8.270 nan 0.000 0.523 170 L N -0.754 120.338 121.223 -0.218 0.000 2.472 170 L HA 0.730 5.056 4.340 -0.022 0.000 0.260 170 L C -1.467 175.329 176.870 -0.124 0.000 0.963 170 L CA -0.590 54.155 54.840 -0.158 0.000 0.829 170 L CB 2.264 44.213 42.059 -0.183 0.000 1.348 170 L HN 0.049 nan 8.230 nan 0.000 0.408 171 G N 1.854 110.618 108.800 -0.060 0.000 2.667 171 G HA2 0.605 4.552 3.960 -0.022 0.000 0.298 171 G HA3 0.605 4.552 3.960 -0.022 0.000 0.298 171 G C -2.176 172.752 174.900 0.047 0.000 1.377 171 G CA -0.496 44.594 45.100 -0.016 0.000 0.964 171 G HN 0.749 nan 8.290 nan 0.000 0.493 172 C N 2.405 121.763 119.300 0.097 0.000 2.642 172 C HA 0.746 5.193 4.460 -0.022 0.000 0.344 172 C C -1.012 174.082 174.990 0.174 0.000 1.110 172 C CA -0.649 58.454 59.018 0.143 0.000 1.298 172 C CB -0.320 27.501 27.740 0.135 0.000 1.827 172 C HN 0.619 nan 8.230 nan 0.000 0.467 173 I N 5.561 126.269 120.570 0.230 0.000 2.439 173 I HA 0.453 4.610 4.170 -0.022 0.000 0.285 173 I C 0.766 177.063 176.117 0.300 0.000 1.021 173 I CA -0.155 61.283 61.300 0.232 0.000 1.091 173 I CB 1.722 39.837 38.000 0.192 0.000 1.242 173 I HN 0.839 nan 8.210 nan 0.000 0.439 174 G N 4.770 113.709 108.800 0.233 0.000 2.339 174 G HA2 0.407 4.353 3.960 -0.022 0.000 0.287 174 G HA3 0.407 4.353 3.960 -0.022 0.000 0.287 174 G C -0.552 174.441 174.900 0.155 0.000 1.163 174 G CA -0.162 45.071 45.100 0.222 0.000 0.872 174 G HN 0.704 nan 8.290 nan 0.000 0.464 175 C N 4.795 124.207 119.300 0.186 0.000 2.439 175 C HA 0.311 4.758 4.460 -0.022 0.000 0.298 175 C C -1.262 173.739 174.990 0.019 0.000 1.094 175 C CA -1.092 57.971 59.018 0.074 0.000 1.609 175 C CB 1.197 29.075 27.740 0.230 0.000 1.723 175 C HN 0.610 nan 8.230 nan 0.000 0.423 176 P HA -0.054 nan 4.420 nan 0.000 0.223 176 P C 0.910 178.242 177.300 0.054 0.000 1.151 176 P CA 1.333 64.428 63.100 -0.008 0.000 0.787 176 P CB 0.082 31.829 31.700 0.079 0.000 0.788 177 N N -1.007 117.686 118.700 -0.011 0.000 2.200 177 N HA 0.081 4.808 4.740 -0.022 0.000 0.224 177 N C -0.376 175.236 175.510 0.170 0.000 1.179 177 N CA -0.334 52.790 53.050 0.124 0.000 0.877 177 N CB 0.265 38.869 38.487 0.194 0.000 1.072 177 N HN -0.018 nan 8.380 nan 0.000 0.519 178 L N 2.232 123.584 121.223 0.215 0.000 2.313 178 L HA 0.283 4.610 4.340 -0.022 0.000 0.282 178 L C -0.872 176.250 176.870 0.421 0.000 1.092 178 L CA 0.036 55.071 54.840 0.324 0.000 0.831 178 L CB 1.125 43.404 42.059 0.367 0.000 1.159 178 L HN -0.221 nan 8.230 nan 0.000 0.442 179 V N 7.349 127.468 119.914 0.342 0.000 2.326 179 V HA 0.197 4.303 4.120 -0.022 0.000 0.281 179 V C 1.113 177.335 176.094 0.213 0.000 1.015 179 V CA -0.477 61.998 62.300 0.292 0.000 0.823 179 V CB 1.323 33.263 31.823 0.195 0.000 1.009 179 V HN 0.802 nan 8.190 nan 0.000 0.436 180 L N 2.956 124.302 121.223 0.205 0.000 2.201 180 L HA -0.109 4.217 4.340 -0.022 0.000 0.212 180 L C 2.529 179.458 176.870 0.099 0.000 1.105 180 L CA 1.628 56.577 54.840 0.182 0.000 0.775 180 L CB -0.268 41.823 42.059 0.054 0.000 0.913 180 L HN 0.872 nan 8.230 nan 0.000 0.440 181 S N -1.712 114.000 115.700 0.020 0.000 2.474 181 S HA -0.114 4.342 4.470 -0.022 0.000 0.235 181 S C 1.988 176.542 174.600 -0.078 0.000 0.997 181 S CA 1.040 59.232 58.200 -0.013 0.000 0.949 181 S CB -0.226 62.968 63.200 -0.012 0.000 0.766 181 S HN 0.299 nan 8.310 nan 0.000 0.517 182 S N 0.696 116.286 115.700 -0.183 0.000 2.442 182 S HA 0.018 4.475 4.470 -0.022 0.000 0.236 182 S C 0.473 174.727 174.600 -0.576 0.000 1.007 182 S CA 0.915 58.866 58.200 -0.416 0.000 0.965 182 S CB -0.403 62.425 63.200 -0.619 0.000 0.773 182 S HN 0.781 nan 8.310 nan 0.000 0.504 183 Y N 0.203 120.510 120.300 0.011 0.000 2.555 183 Y HA 0.406 4.942 4.550 -0.024 0.000 0.259 183 Y C 1.629 177.524 175.900 -0.007 0.000 1.179 183 Y CA -0.368 57.730 58.100 -0.003 0.000 1.230 183 Y CB -0.124 38.325 38.460 -0.017 0.000 1.146 183 Y HN 0.224 nan 8.280 nan 0.000 0.526 184 G N -0.028 108.788 108.800 0.027 0.000 2.159 184 G HA2 -0.178 3.769 3.960 -0.022 0.000 0.256 184 G HA3 -0.178 3.769 3.960 -0.022 0.000 0.256 184 G C 0.391 175.312 174.900 0.034 0.000 0.977 184 G CA 0.125 45.240 45.100 0.025 0.000 0.652 184 G HN 0.662 nan 8.290 nan 0.000 0.531 185 A N -0.804 122.047 122.820 0.051 0.000 2.263 185 A HA 0.852 5.159 4.320 -0.022 0.000 0.318 185 A C 0.273 177.872 177.584 0.024 0.000 1.111 185 A CA -0.307 51.753 52.037 0.040 0.000 0.901 185 A CB 0.739 19.768 19.000 0.049 0.000 1.280 185 A HN 0.386 nan 8.150 nan 0.000 0.503 186 Q N 0.546 120.359 119.800 0.021 0.000 2.235 186 Q HA 0.290 4.616 4.340 -0.022 0.000 0.250 186 Q C -1.198 174.809 176.000 0.010 0.000 0.909 186 Q CA -0.443 55.369 55.803 0.014 0.000 0.910 186 Q CB 1.219 29.972 28.738 0.024 0.000 1.223 186 Q HN 0.631 nan 8.270 nan 0.000 0.432 187 D N 2.132 122.505 120.400 -0.044 0.000 2.193 187 D HA 0.354 4.981 4.640 -0.022 0.000 0.249 187 D C -0.356 175.934 176.300 -0.017 0.000 1.034 187 D CA -0.294 53.644 54.000 -0.104 0.000 0.902 187 D CB 1.417 41.841 40.800 -0.627 0.000 1.182 187 D HN 0.308 nan 8.370 nan 0.000 0.436 188 L N 1.221 122.507 121.223 0.105 0.000 2.379 188 L HA 0.319 4.646 4.340 -0.022 0.000 0.269 188 L C 1.107 178.026 176.870 0.083 0.000 1.084 188 L CA -0.926 53.957 54.840 0.071 0.000 0.802 188 L CB 0.459 42.541 42.059 0.039 0.000 1.175 188 L HN 0.320 nan 8.230 nan 0.000 0.448 189 K N 1.099 121.516 120.400 0.028 0.000 2.491 189 K HA 0.356 4.663 4.320 -0.022 0.000 0.279 189 K C 1.046 177.623 176.600 -0.039 0.000 1.026 189 K CA 0.543 56.841 56.287 0.018 0.000 1.070 189 K CB -0.623 31.866 32.500 -0.018 0.000 0.887 189 K HN 1.005 nan 8.250 nan 0.000 0.481 190 G N 1.000 109.774 108.800 -0.043 0.000 2.175 190 G HA2 -0.315 3.631 3.960 -0.022 0.000 0.244 190 G HA3 -0.315 3.631 3.960 -0.022 0.000 0.244 190 G C 1.065 175.805 174.900 -0.266 0.000 0.982 190 G CA 1.274 46.288 45.100 -0.143 0.000 0.641 190 G HN 1.632 nan 8.290 nan 0.000 0.527 191 H N 1.316 120.200 119.070 -0.310 0.000 2.456 191 H HA -0.027 4.513 4.556 -0.026 0.000 0.296 191 H C 2.014 177.168 175.328 -0.290 0.000 1.079 191 H CA 1.590 57.336 56.048 -0.505 0.000 1.322 191 H CB -0.161 29.293 29.762 -0.513 0.000 1.388 191 H HN 0.558 nan 8.280 nan 0.000 0.538 192 E N 2.201 121.831 120.200 -0.949 0.000 2.274 192 E HA -0.123 4.214 4.350 -0.022 0.000 0.194 192 E C 2.024 178.487 176.600 -0.229 0.000 0.996 192 E CA 1.212 57.208 56.400 -0.672 0.000 0.840 192 E CB -0.373 29.006 29.700 -0.536 0.000 0.772 192 E HN 0.614 nan 8.360 nan 0.000 0.491 193 S N 0.949 116.566 115.700 -0.138 0.000 2.357 193 S HA -0.070 4.387 4.470 -0.022 0.000 0.221 193 S C 1.173 175.926 174.600 0.255 0.000 1.031 193 S CA 0.897 59.152 58.200 0.092 0.000 0.982 193 S CB -0.643 62.694 63.200 0.227 0.000 0.853 193 S HN 0.447 nan 8.310 nan 0.000 0.458 194 F N -0.562 119.309 119.950 -0.132 0.000 2.481 194 F HA 0.711 5.226 4.527 -0.021 0.000 0.386 194 F C 0.565 176.311 175.800 -0.089 0.000 1.454 194 F CA -1.137 56.817 58.000 -0.076 0.000 1.092 194 F CB -0.086 38.884 39.000 -0.050 0.000 1.346 194 F HN 0.492 nan 8.300 nan 0.000 0.511 195 G N 1.040 109.734 108.800 -0.176 0.000 2.512 195 G HA2 -0.226 3.720 3.960 -0.022 0.000 0.254 195 G HA3 -0.226 3.720 3.960 -0.022 0.000 0.254 195 G C -1.130 173.504 174.900 -0.444 0.000 1.199 195 G CA 0.176 45.172 45.100 -0.173 0.000 0.941 195 G HN 0.532 nan 8.290 nan 0.000 0.569 196 Y N -0.677 119.628 120.300 0.008 0.000 2.545 196 Y HA 0.747 5.283 4.550 -0.024 0.000 0.348 196 Y C 0.595 176.508 175.900 0.021 0.000 1.002 196 Y CA -0.860 57.217 58.100 -0.039 0.000 1.039 196 Y CB 1.870 40.361 38.460 0.052 0.000 1.271 196 Y HN 0.570 nan 8.280 nan 0.000 0.467 197 I N 2.706 123.339 120.570 0.105 0.000 2.433 197 I HA 0.381 4.538 4.170 -0.022 0.000 0.292 197 I C -1.282 174.952 176.117 0.196 0.000 1.001 197 I CA -0.567 60.876 61.300 0.238 0.000 1.119 197 I CB 1.199 39.366 38.000 0.278 0.000 1.289 197 I HN 0.360 nan 8.210 nan 0.000 0.438 198 F N 5.240 125.403 119.950 0.355 0.000 2.480 198 F HA 0.710 5.231 4.527 -0.009 0.000 0.329 198 F C 0.249 176.190 175.800 0.235 0.000 1.091 198 F CA -0.610 57.587 58.000 0.330 0.000 0.972 198 F CB 1.646 40.755 39.000 0.181 0.000 1.150 198 F HN 0.396 nan 8.300 nan 0.000 0.467 199 R N 1.473 122.173 120.500 0.333 0.000 2.692 199 R HA 0.974 5.301 4.340 -0.022 0.000 0.269 199 R C -2.198 174.174 176.300 0.119 0.000 1.030 199 R CA -1.270 54.910 56.100 0.134 0.000 0.882 199 R CB 1.943 32.199 30.300 -0.073 0.000 1.250 199 R HN 0.827 nan 8.270 nan 0.000 0.465 200 A N 1.166 124.016 122.820 0.051 0.000 2.594 200 A HA 0.598 4.905 4.320 -0.022 0.000 0.296 200 A C -1.626 175.956 177.584 -0.003 0.000 1.061 200 A CA -0.698 51.374 52.037 0.059 0.000 0.689 200 A CB 2.228 21.257 19.000 0.049 0.000 1.280 200 A HN 0.377 nan 8.150 nan 0.000 0.406 201 V N 1.732 121.648 119.914 0.003 0.000 2.604 201 V HA 0.510 4.617 4.120 -0.022 0.000 0.305 201 V C 0.570 176.659 176.094 -0.010 0.000 1.043 201 V CA -0.746 61.534 62.300 -0.034 0.000 0.888 201 V CB 1.698 33.490 31.823 -0.051 0.000 0.995 201 V HN 0.990 nan 8.190 nan 0.000 0.429 202 R N 2.606 123.085 120.500 -0.036 0.000 2.502 202 R HA 0.354 4.681 4.340 -0.022 0.000 0.292 202 R C 1.269 177.576 176.300 0.010 0.000 0.998 202 R CA 1.469 57.564 56.100 -0.008 0.000 1.056 202 R CB -0.013 30.249 30.300 -0.063 0.000 0.939 202 R HN 1.199 nan 8.270 nan 0.000 0.411 203 G N 3.259 112.088 108.800 0.050 0.000 2.217 203 G HA2 -0.262 3.685 3.960 -0.022 0.000 0.246 203 G HA3 -0.262 3.685 3.960 -0.022 0.000 0.246 203 G C 0.408 175.336 174.900 0.048 0.000 0.990 203 G CA 0.305 45.431 45.100 0.043 0.000 0.627 203 G HN 0.568 nan 8.290 nan 0.000 0.522 204 L N 0.489 121.749 121.223 0.062 0.000 2.858 204 L HA 0.550 4.876 4.340 -0.022 0.000 0.251 204 L C 1.342 178.335 176.870 0.205 0.000 1.149 204 L CA 0.277 55.177 54.840 0.100 0.000 0.955 204 L CB 0.371 42.468 42.059 0.063 0.000 1.289 204 L HN 1.189 nan 8.230 nan 0.000 0.542 205 G N 0.933 109.814 108.800 0.135 0.000 2.707 205 G HA2 0.090 4.036 3.960 -0.022 0.000 0.686 205 G HA3 0.090 4.036 3.960 -0.022 0.000 0.686 205 G C -0.777 174.171 174.900 0.080 0.000 1.315 205 G CA -0.437 44.702 45.100 0.065 0.000 0.832 205 G HN 0.335 nan 8.290 nan 0.000 0.573 206 A N -0.145 122.561 122.820 -0.190 0.000 2.350 206 A HA 1.000 5.307 4.320 -0.022 0.000 0.324 206 A C -0.752 176.643 177.584 -0.315 0.000 1.118 206 A CA -0.436 51.557 52.037 -0.073 0.000 0.783 206 A CB 1.054 20.016 19.000 -0.063 0.000 1.236 206 A HN 1.485 nan 8.150 nan 0.000 0.457 207 F N 0.144 120.193 119.950 0.165 0.000 2.643 207 F HA 0.678 5.198 4.527 -0.012 0.000 0.314 207 F C -0.443 175.634 175.800 0.462 0.000 1.096 207 F CA -0.471 57.711 58.000 0.304 0.000 0.953 207 F CB 1.979 41.147 39.000 0.280 0.000 1.345 207 F HN 0.721 nan 8.300 nan 0.000 0.468 208 Y N -0.579 119.970 120.300 0.415 0.000 2.644 208 Y HA 0.850 5.396 4.550 -0.006 0.000 0.338 208 Y C -1.123 174.750 175.900 -0.044 0.000 1.119 208 Y CA -2.245 55.905 58.100 0.083 0.000 1.060 208 Y CB 1.628 39.700 38.460 -0.646 0.000 1.294 208 Y HN 0.603 nan 8.280 nan 0.000 0.472 209 S N 1.397 116.794 115.700 -0.505 0.000 2.543 209 S HA 0.630 5.087 4.470 -0.022 0.000 0.274 209 S C -3.285 171.020 174.600 -0.492 0.000 1.149 209 S CA -1.330 56.390 58.200 -0.800 0.000 0.866 209 S CB 1.542 63.831 63.200 -1.518 0.000 1.111 209 S HN 0.530 nan 8.310 nan 0.000 0.457 210 P HA 0.149 nan 4.420 nan 0.000 0.265 210 P C 0.338 177.298 177.300 -0.567 0.000 1.187 210 P CA 0.152 62.920 63.100 -0.553 0.000 0.766 210 P CB 0.392 31.799 31.700 -0.489 0.000 0.820 211 S N 1.647 116.952 115.700 -0.659 0.000 2.383 211 S HA -0.172 4.284 4.470 -0.022 0.000 0.229 211 S C 1.862 175.890 174.600 -0.953 0.000 1.030 211 S CA 1.894 59.633 58.200 -0.768 0.000 1.002 211 S CB -0.879 61.722 63.200 -0.997 0.000 0.829 211 S HN 0.703 nan 8.310 nan 0.000 0.467 212 S N 1.110 116.150 115.700 -1.101 0.000 2.447 212 S HA -0.113 4.344 4.470 -0.022 0.000 0.233 212 S C 1.436 175.864 174.600 -0.286 0.000 1.006 212 S CA 1.097 58.888 58.200 -0.681 0.000 0.957 212 S CB -0.198 62.768 63.200 -0.389 0.000 0.773 212 S HN 0.505 nan 8.310 nan 0.000 0.507 213 D N 1.874 122.068 120.400 -0.343 0.000 2.458 213 D HA 0.237 4.864 4.640 -0.022 0.000 0.252 213 D C 1.338 177.471 176.300 -0.280 0.000 1.221 213 D CA 1.559 55.394 54.000 -0.276 0.000 0.985 213 D CB -0.326 40.265 40.800 -0.348 0.000 1.050 213 D HN 0.599 nan 8.370 nan 0.000 0.411 214 A N -0.250 122.287 122.820 -0.471 0.000 2.816 214 A HA -0.206 4.101 4.320 -0.022 0.000 0.270 214 A C 1.162 178.647 177.584 -0.166 0.000 1.413 214 A CA 1.689 53.477 52.037 -0.415 0.000 0.866 214 A CB -1.770 17.217 19.000 -0.021 0.000 1.032 214 A HN 0.509 nan 8.150 nan 0.000 0.642 215 E N -1.103 118.896 120.200 -0.335 0.000 2.354 215 E HA 0.143 4.480 4.350 -0.022 0.000 0.203 215 E C 0.706 177.195 176.600 -0.186 0.000 0.841 215 E CA 0.776 57.121 56.400 -0.092 0.000 1.046 215 E CB 0.113 29.779 29.700 -0.057 0.000 1.040 215 E HN 0.564 nan 8.360 nan 0.000 0.504 216 S N 0.578 116.047 115.700 -0.385 0.000 2.452 216 S HA 0.299 4.756 4.470 -0.022 0.000 0.284 216 S C -1.248 173.016 174.600 -0.561 0.000 1.171 216 S CA -0.530 57.488 58.200 -0.304 0.000 1.064 216 S CB 0.077 63.148 63.200 -0.216 0.000 0.967 216 S HN 0.055 nan 8.310 nan 0.000 0.484 217 W N 2.919 124.188 121.300 -0.051 0.000 2.529 217 W HA 0.398 5.046 4.660 -0.021 0.000 0.321 217 W C 0.032 176.644 176.519 0.156 0.000 1.047 217 W CA -0.652 56.699 57.345 0.009 0.000 1.216 217 W CB 1.675 31.079 29.460 -0.094 0.000 1.357 217 W HN 0.372 nan 8.180 nan 0.000 0.489 218 T N 3.605 118.367 114.554 0.346 0.000 2.771 218 T HA 0.225 4.561 4.350 -0.022 0.000 0.281 218 T C -0.136 174.836 174.700 0.454 0.000 0.982 218 T CA -0.862 61.437 62.100 0.331 0.000 0.978 218 T CB 0.901 69.835 68.868 0.111 0.000 0.930 218 T HN 0.203 nan 8.240 nan 0.000 0.447 219 K N 3.628 124.170 120.400 0.236 0.000 2.382 219 K HA 0.375 4.681 4.320 -0.022 0.000 0.275 219 K C 0.041 176.590 176.600 -0.085 0.000 1.009 219 K CA -0.339 55.779 56.287 -0.282 0.000 0.970 219 K CB 0.294 32.596 32.500 -0.331 0.000 0.934 219 K HN 0.661 nan 8.250 nan 0.000 0.479 220 I N 0.123 120.594 120.570 -0.164 0.000 2.740 220 I HA 0.543 4.700 4.170 -0.022 0.000 0.303 220 I C -1.163 174.920 176.117 -0.058 0.000 1.044 220 I CA -0.953 60.303 61.300 -0.073 0.000 1.064 220 I CB 1.993 39.944 38.000 -0.081 0.000 1.249 220 I HN 0.711 nan 8.210 nan 0.000 0.433 221 H N 2.748 121.742 119.070 -0.126 0.000 3.038 221 H HA 0.514 5.056 4.556 -0.024 0.000 0.362 221 H C -0.894 174.352 175.328 -0.137 0.000 1.167 221 H CA -0.571 55.404 56.048 -0.121 0.000 1.197 221 H CB 2.041 31.747 29.762 -0.093 0.000 1.840 221 H HN 0.750 nan 8.280 nan 0.000 0.540 222 V N 2.199 121.957 119.914 -0.260 0.000 3.032 222 V HA 0.223 4.330 4.120 -0.022 0.000 0.307 222 V C 0.616 176.633 176.094 -0.129 0.000 1.097 222 V CA -0.173 62.005 62.300 -0.203 0.000 1.191 222 V CB 0.448 32.088 31.823 -0.305 0.000 0.964 222 V HN 0.908 nan 8.190 nan 0.000 0.494 223 R N 2.081 122.438 120.500 -0.237 0.000 2.549 223 R HA 0.559 4.885 4.340 -0.022 0.000 0.259 223 R C -0.918 175.060 176.300 -0.537 0.000 1.095 223 R CA -0.666 55.291 56.100 -0.238 0.000 1.148 223 R CB 0.524 30.756 30.300 -0.115 0.000 1.181 223 R HN 0.884 nan 8.270 nan 0.000 0.571 224 H N 0.017 119.101 119.070 0.024 0.000 2.761 224 H HA 0.311 4.854 4.556 -0.022 0.000 0.263 224 H C -0.869 174.464 175.328 0.008 0.000 1.292 224 H CA -0.442 55.617 56.048 0.018 0.000 1.540 224 H CB 0.915 30.689 29.762 0.019 0.000 1.569 224 H HN 0.252 nan 8.280 nan 0.000 0.510 225 L N 2.158 123.429 121.223 0.080 0.000 2.395 225 L HA 0.228 4.555 4.340 -0.022 0.000 0.269 225 L C 1.302 178.210 176.870 0.064 0.000 1.133 225 L CA -0.230 54.643 54.840 0.054 0.000 0.812 225 L CB 1.276 43.349 42.059 0.023 0.000 1.125 225 L HN 0.581 nan 8.230 nan 0.000 0.452 226 K N 0.178 120.604 120.400 0.044 0.000 2.166 226 K HA 0.025 4.332 4.320 -0.022 0.000 0.201 226 K C 0.125 176.742 176.600 0.028 0.000 1.052 226 K CA 0.597 56.906 56.287 0.037 0.000 0.969 226 K CB 0.230 32.744 32.500 0.024 0.000 0.761 226 K HN 0.532 nan 8.250 nan 0.000 0.459 227 D N 0.301 120.714 120.400 0.021 0.000 2.278 227 D HA 0.030 4.657 4.640 -0.022 0.000 0.245 227 D C 0.753 177.060 176.300 0.012 0.000 1.052 227 D CA -0.043 53.966 54.000 0.014 0.000 0.834 227 D CB 1.955 42.761 40.800 0.010 0.000 1.194 227 D HN 0.089 nan 8.370 nan 0.000 0.481 228 T N 0.054 114.614 114.554 0.010 0.000 2.849 228 T HA -0.232 4.105 4.350 -0.022 0.000 0.270 228 T C 1.796 176.496 174.700 -0.000 0.000 1.066 228 T CA 1.513 63.616 62.100 0.004 0.000 1.130 228 T CB -0.285 68.584 68.868 0.001 0.000 0.864 228 T HN 0.346 nan 8.240 nan 0.000 0.481 229 K N 1.425 121.825 120.400 0.001 0.000 2.281 229 K HA -0.094 4.213 4.320 -0.022 0.000 0.203 229 K C 1.528 178.127 176.600 -0.001 0.000 1.046 229 K CA 1.477 57.763 56.287 -0.001 0.000 0.938 229 K CB -0.987 31.514 32.500 0.001 0.000 0.737 229 K HN 0.627 nan 8.250 nan 0.000 0.458 230 D N -0.158 120.242 120.400 0.000 0.000 2.339 230 D HA 0.239 4.866 4.640 -0.022 0.000 0.217 230 D C 0.528 176.825 176.300 -0.005 0.000 1.050 230 D CA 0.238 54.238 54.000 -0.000 0.000 0.856 230 D CB -0.045 40.757 40.800 0.003 0.000 0.922 230 D HN 0.455 nan 8.370 nan 0.000 0.518 231 M N 0.439 120.035 119.600 -0.008 0.000 2.227 231 M HA 0.337 4.803 4.480 -0.022 0.000 0.316 231 M C 0.149 176.435 176.300 -0.024 0.000 1.144 231 M CA -0.054 55.237 55.300 -0.014 0.000 1.121 231 M CB 1.665 34.258 32.600 -0.012 0.000 1.440 231 M HN -0.307 nan 8.290 nan 0.000 0.473 232 I N 0.693 121.242 120.570 -0.034 0.000 2.436 232 I HA 0.297 4.454 4.170 -0.022 0.000 0.289 232 I C 0.175 176.250 176.117 -0.069 0.000 1.010 232 I CA -0.787 60.484 61.300 -0.048 0.000 1.098 232 I CB 1.978 39.951 38.000 -0.045 0.000 1.266 232 I HN 0.685 nan 8.210 nan 0.000 0.434 233 T N 4.373 118.871 114.554 -0.094 0.000 2.899 233 T HA 0.683 5.020 4.350 -0.022 0.000 0.284 233 T C -0.439 174.147 174.700 -0.190 0.000 1.004 233 T CA -0.648 61.373 62.100 -0.132 0.000 1.043 233 T CB 1.347 70.122 68.868 -0.154 0.000 1.013 233 T HN 0.364 nan 8.240 nan 0.000 0.518 234 L N 1.626 122.722 121.223 -0.212 0.000 2.325 234 L HA 0.603 4.930 4.340 -0.022 0.000 0.281 234 L C 0.053 176.679 176.870 -0.406 0.000 1.004 234 L CA -0.570 54.105 54.840 -0.275 0.000 0.823 234 L CB 1.637 43.588 42.059 -0.181 0.000 1.236 234 L HN 0.808 nan 8.230 nan 0.000 0.415 235 E N 1.105 121.021 120.200 -0.474 0.000 2.408 235 E HA 0.507 4.843 4.350 -0.022 0.000 0.275 235 E C -0.398 176.047 176.600 -0.258 0.000 0.935 235 E CA -0.947 55.174 56.400 -0.464 0.000 0.775 235 E CB 2.129 31.472 29.700 -0.595 0.000 1.277 235 E HN 0.623 nan 8.360 nan 0.000 0.455 236 G N -0.037 108.704 108.800 -0.097 0.000 2.667 236 G HA2 0.192 4.139 3.960 -0.022 0.000 0.250 236 G HA3 0.192 4.139 3.960 -0.022 0.000 0.250 236 G C 0.678 175.739 174.900 0.269 0.000 1.212 236 G CA -0.402 44.754 45.100 0.093 0.000 0.874 236 G HN 0.271 nan 8.290 nan 0.000 0.561 237 V N -0.045 119.991 119.914 0.202 0.000 2.500 237 V HA 0.051 4.158 4.120 -0.022 0.000 0.243 237 V C 1.125 177.275 176.094 0.093 0.000 1.039 237 V CA 0.970 63.370 62.300 0.167 0.000 1.053 237 V CB -0.305 31.571 31.823 0.089 0.000 0.695 237 V HN 0.490 nan 8.190 nan 0.000 0.463 238 E N 1.065 121.225 120.200 -0.067 0.000 2.265 238 E HA 0.073 4.410 4.350 -0.022 0.000 0.272 238 E C 0.721 177.117 176.600 -0.340 0.000 1.067 238 E CA -0.002 56.215 56.400 -0.305 0.000 0.900 238 E CB 1.056 30.278 29.700 -0.798 0.000 1.017 238 E HN 0.421 nan 8.360 nan 0.000 0.431 239 K N 1.454 121.636 120.400 -0.362 0.000 2.280 239 K HA -0.088 4.218 4.320 -0.022 0.000 0.202 239 K C 1.673 178.076 176.600 -0.328 0.000 1.047 239 K CA 1.068 57.039 56.287 -0.526 0.000 0.942 239 K CB 0.132 32.412 32.500 -0.366 0.000 0.739 239 K HN 0.464 nan 8.250 nan 0.000 0.457 240 G N -0.505 108.167 108.800 -0.213 0.000 2.813 240 G HA2 -0.125 3.821 3.960 -0.022 0.000 0.209 240 G HA3 -0.125 3.821 3.960 -0.022 0.000 0.209 240 G C 0.754 175.680 174.900 0.043 0.000 1.150 240 G CA 0.132 45.184 45.100 -0.081 0.000 0.785 240 G HN 0.425 nan 8.290 nan 0.000 0.535 241 H N -0.590 118.411 119.070 -0.115 0.000 2.595 241 H HA 0.220 4.762 4.556 -0.023 0.000 0.265 241 H C 0.912 176.200 175.328 -0.068 0.000 0.953 241 H CA 0.308 56.297 56.048 -0.099 0.000 1.197 241 H CB 0.635 30.381 29.762 -0.026 0.000 1.438 241 H HN 0.448 nan 8.280 nan 0.000 0.531 242 S N -0.548 115.201 115.700 0.082 0.000 2.615 242 S HA 0.188 4.645 4.470 -0.022 0.000 0.269 242 S C -0.594 174.059 174.600 0.088 0.000 1.161 242 S CA -1.061 57.196 58.200 0.094 0.000 0.817 242 S CB 2.016 65.304 63.200 0.148 0.000 1.131 242 S HN 0.001 nan 8.310 nan 0.000 0.467 243 S N 0.442 116.202 115.700 0.101 0.000 3.036 243 S HA 0.268 4.725 4.470 -0.022 0.000 0.301 243 S C 0.492 175.194 174.600 0.170 0.000 1.205 243 S CA -0.392 57.858 58.200 0.084 0.000 0.999 243 S CB -0.834 62.396 63.200 0.049 0.000 1.337 243 S HN 0.670 nan 8.310 nan 0.000 0.515 244 H N 2.770 121.843 119.070 0.005 0.000 2.387 244 H HA -0.032 4.511 4.556 -0.022 0.000 0.299 244 H C 1.528 176.864 175.328 0.012 0.000 1.090 244 H CA 1.601 57.659 56.048 0.017 0.000 1.332 244 H CB 0.021 29.794 29.762 0.019 0.000 1.386 244 H HN 0.566 nan 8.280 nan 0.000 0.516 245 D N 0.376 120.855 120.400 0.132 0.000 2.178 245 D HA -0.094 4.533 4.640 -0.022 0.000 0.202 245 D C 1.886 178.213 176.300 0.045 0.000 0.974 245 D CA 0.777 54.818 54.000 0.069 0.000 0.841 245 D CB -0.059 40.767 40.800 0.043 0.000 0.953 245 D HN 0.547 nan 8.370 nan 0.000 0.478 246 E N 0.432 120.659 120.200 0.045 0.000 2.107 246 E HA -0.118 4.219 4.350 -0.022 0.000 0.191 246 E C 2.103 178.714 176.600 0.018 0.000 0.982 246 E CA 0.470 56.886 56.400 0.027 0.000 0.809 246 E CB 0.019 29.734 29.700 0.025 0.000 0.756 246 E HN 0.346 nan 8.360 nan 0.000 0.459 247 Q N 0.076 119.890 119.800 0.023 0.000 2.096 247 Q HA -0.140 4.186 4.340 -0.022 0.000 0.204 247 Q C 2.188 178.180 176.000 -0.015 0.000 0.982 247 Q CA 1.757 57.555 55.803 -0.008 0.000 0.850 247 Q CB -0.121 28.597 28.738 -0.034 0.000 0.901 247 Q HN 0.196 nan 8.270 nan 0.000 0.422 248 T N 0.867 115.424 114.554 0.004 0.000 2.746 248 T HA -0.181 4.155 4.350 -0.022 0.000 0.267 248 T C 1.922 176.623 174.700 0.001 0.000 1.039 248 T CA 1.222 63.325 62.100 0.004 0.000 1.142 248 T CB -0.340 68.540 68.868 0.020 0.000 0.866 248 T HN 0.424 nan 8.240 nan 0.000 0.444 249 A N 1.186 124.009 122.820 0.005 0.000 1.908 249 A HA -0.071 4.236 4.320 -0.022 0.000 0.218 249 A C 2.283 179.864 177.584 -0.005 0.000 1.181 249 A CA 1.362 53.400 52.037 0.002 0.000 0.627 249 A CB -0.817 18.186 19.000 0.004 0.000 0.818 249 A HN 0.540 nan 8.150 nan 0.000 0.445 250 I N -0.627 119.937 120.570 -0.009 0.000 2.179 250 I HA -0.289 3.868 4.170 -0.022 0.000 0.242 250 I C 2.513 178.619 176.117 -0.019 0.000 1.088 250 I CA 1.720 63.011 61.300 -0.016 0.000 1.357 250 I CB -0.344 37.642 38.000 -0.024 0.000 1.051 250 I HN 0.295 nan 8.210 nan 0.000 0.409 251 K N 0.801 121.188 120.400 -0.022 0.000 2.032 251 K HA -0.191 4.115 4.320 -0.022 0.000 0.209 251 K C 1.840 178.432 176.600 -0.014 0.000 1.048 251 K CA 1.953 58.227 56.287 -0.022 0.000 0.927 251 K CB -0.374 32.110 32.500 -0.027 0.000 0.712 251 K HN 0.431 nan 8.250 nan 0.000 0.441 252 N N 0.640 119.335 118.700 -0.009 0.000 2.120 252 N HA -0.149 4.577 4.740 -0.022 0.000 0.188 252 N C 1.629 177.136 175.510 -0.005 0.000 1.024 252 N CA 1.014 54.061 53.050 -0.005 0.000 0.852 252 N CB 0.018 38.504 38.487 -0.002 0.000 1.003 252 N HN 0.129 nan 8.380 nan 0.000 0.424 253 K N 0.738 121.134 120.400 -0.006 0.000 2.147 253 K HA -0.050 4.257 4.320 -0.022 0.000 0.205 253 K C 1.357 177.953 176.600 -0.006 0.000 1.049 253 K CA 0.848 57.131 56.287 -0.006 0.000 0.936 253 K CB 0.010 32.506 32.500 -0.006 0.000 0.722 253 K HN 0.232 nan 8.250 nan 0.000 0.446 254 L N 0.318 121.535 121.223 -0.009 0.000 2.611 254 L HA 0.113 4.440 4.340 -0.022 0.000 0.229 254 L C -0.463 176.403 176.870 -0.007 0.000 1.137 254 L CA -0.055 54.779 54.840 -0.009 0.000 0.901 254 L CB -0.558 41.493 42.059 -0.013 0.000 1.098 254 L HN 0.288 nan 8.230 nan 0.000 0.456 255 N N 0.190 118.886 118.700 -0.006 0.000 2.725 255 N HA -0.195 4.532 4.740 -0.022 0.000 0.249 255 N C -0.218 175.288 175.510 -0.007 0.000 1.103 255 N CA 0.242 53.289 53.050 -0.005 0.000 0.707 255 N CB -1.244 37.242 38.487 -0.003 0.000 1.043 255 N HN 0.319 nan 8.380 nan 0.000 0.553 256 I N 0.735 121.299 120.570 -0.011 0.000 2.371 256 I HA 0.083 4.240 4.170 -0.022 0.000 0.290 256 I C 1.155 177.265 176.117 -0.012 0.000 1.028 256 I CA 0.039 61.330 61.300 -0.014 0.000 1.345 256 I CB 1.111 39.097 38.000 -0.023 0.000 1.407 256 I HN 0.219 nan 8.210 nan 0.000 0.501 257 S N 4.329 120.024 115.700 -0.009 0.000 2.629 257 S HA 0.317 4.774 4.470 -0.022 0.000 0.236 257 S C 0.180 174.779 174.600 -0.003 0.000 1.010 257 S CA -0.586 57.611 58.200 -0.004 0.000 0.981 257 S CB 0.050 63.250 63.200 -0.000 0.000 0.919 257 S HN 0.551 nan 8.310 nan 0.000 0.514 258 K N 1.088 121.481 120.400 -0.011 0.000 2.397 258 K HA 0.704 5.010 4.320 -0.022 0.000 0.253 258 K C -1.252 175.329 176.600 -0.032 0.000 0.932 258 K CA -0.308 55.973 56.287 -0.009 0.000 0.795 258 K CB 2.078 34.574 32.500 -0.007 0.000 1.159 258 K HN 0.108 nan 8.250 nan 0.000 0.424 259 S N 2.668 118.350 115.700 -0.030 0.000 2.541 259 S HA 0.579 5.035 4.470 -0.022 0.000 0.271 259 S C -1.688 172.868 174.600 -0.072 0.000 1.133 259 S CA -0.766 57.372 58.200 -0.102 0.000 0.876 259 S CB 0.771 63.868 63.200 -0.172 0.000 1.105 259 S HN 0.460 nan 8.310 nan 0.000 0.470 260 L N 4.930 126.061 121.223 -0.153 0.000 2.325 260 L HA 0.555 4.882 4.340 -0.022 0.000 0.281 260 L C -0.470 176.273 176.870 -0.212 0.000 1.004 260 L CA -0.737 54.062 54.840 -0.069 0.000 0.823 260 L CB 1.420 43.453 42.059 -0.042 0.000 1.236 260 L HN 0.623 nan 8.230 nan 0.000 0.415 261 H N 5.781 124.849 119.070 -0.004 0.000 2.488 261 H HA 0.706 5.249 4.556 -0.022 0.000 0.322 261 H C -0.566 174.780 175.328 0.030 0.000 1.078 261 H CA -0.421 55.613 56.048 -0.024 0.000 1.260 261 H CB 2.074 31.821 29.762 -0.025 0.000 1.425 261 H HN 0.488 nan 8.280 nan 0.000 0.471 262 L N 0.032 121.314 121.223 0.099 0.000 2.622 262 L HA 0.513 4.840 4.340 -0.022 0.000 0.258 262 L C -1.228 175.698 176.870 0.092 0.000 0.996 262 L CA -1.228 53.680 54.840 0.113 0.000 0.858 262 L CB 2.140 44.266 42.059 0.112 0.000 1.449 262 L HN 0.249 nan 8.230 nan 0.000 0.411 263 D N 1.286 121.765 120.400 0.131 0.000 2.313 263 D HA 0.621 5.247 4.640 -0.022 0.000 0.247 263 D C -0.052 176.331 176.300 0.138 0.000 1.094 263 D CA 1.163 55.254 54.000 0.153 0.000 0.925 263 D CB 1.303 42.223 40.800 0.201 0.000 1.188 263 D HN 1.169 nan 8.370 nan 0.000 0.430 264 S N 0.665 116.452 115.700 0.144 0.000 3.998 264 S HA -0.228 4.229 4.470 -0.022 0.000 0.668 264 S C 0.491 175.142 174.600 0.085 0.000 1.288 264 S CA -0.280 58.003 58.200 0.138 0.000 1.411 264 S CB -0.557 62.741 63.200 0.163 0.000 0.368 264 S HN 0.613 nan 8.310 nan 0.000 1.206 265 Q N 0.769 120.634 119.800 0.109 0.000 2.561 265 Q HA 0.035 4.362 4.340 -0.022 0.000 0.217 265 Q C 2.540 178.563 176.000 0.039 0.000 0.980 265 Q CA 0.944 56.820 55.803 0.121 0.000 0.927 265 Q CB -0.600 28.293 28.738 0.258 0.000 0.980 265 Q HN 0.944 nan 8.270 nan 0.000 0.525 266 A N 1.657 124.476 122.820 -0.002 0.000 2.032 266 A HA -0.264 4.043 4.320 -0.022 0.000 0.221 266 A C 1.890 179.375 177.584 -0.166 0.000 1.165 266 A CA 1.462 53.442 52.037 -0.095 0.000 0.645 266 A CB -0.242 18.733 19.000 -0.043 0.000 0.807 266 A HN 0.255 nan 8.150 nan 0.000 0.453 267 K N -1.540 118.787 120.400 -0.121 0.000 2.063 267 K HA -0.179 4.128 4.320 -0.022 0.000 0.208 267 K C 1.789 178.309 176.600 -0.134 0.000 1.048 267 K CA 1.802 58.006 56.287 -0.138 0.000 0.928 267 K CB -0.396 32.063 32.500 -0.068 0.000 0.713 267 K HN 0.607 nan 8.250 nan 0.000 0.442 268 Y N 0.654 120.900 120.300 -0.090 0.000 2.274 268 Y HA -0.251 4.285 4.550 -0.023 0.000 0.290 268 Y C 2.579 178.286 175.900 -0.322 0.000 1.145 268 Y CA 0.403 58.367 58.100 -0.228 0.000 1.203 268 Y CB -0.868 37.432 38.460 -0.267 0.000 0.984 268 Y HN 0.125 nan 8.280 nan 0.000 0.533 269 C N -0.396 118.722 119.300 -0.303 0.000 2.446 269 C HA -0.149 4.298 4.460 -0.022 0.000 0.277 269 C C 2.788 177.416 174.990 -0.604 0.000 1.275 269 C CA 0.680 59.234 59.018 -0.773 0.000 1.727 269 C CB -1.402 25.430 27.740 -1.513 0.000 2.010 269 C HN 0.498 nan 8.230 nan 0.000 0.486 270 L N 0.240 121.201 121.223 -0.436 0.000 2.083 270 L HA -0.148 4.179 4.340 -0.022 0.000 0.209 270 L C 2.562 179.285 176.870 -0.245 0.000 1.083 270 L CA 0.948 55.582 54.840 -0.343 0.000 0.752 270 L CB -0.711 41.116 42.059 -0.387 0.000 0.899 270 L HN 0.321 nan 8.230 nan 0.000 0.433 271 L N 0.369 121.477 121.223 -0.191 0.000 2.017 271 L HA -0.141 4.186 4.340 -0.022 0.000 0.208 271 L C 2.635 179.407 176.870 -0.163 0.000 1.073 271 L CA 2.062 56.819 54.840 -0.138 0.000 0.745 271 L CB -0.689 41.330 42.059 -0.067 0.000 0.894 271 L HN 0.134 nan 8.230 nan 0.000 0.432 272 A N -0.922 121.788 122.820 -0.182 0.000 1.972 272 A HA -0.166 4.141 4.320 -0.022 0.000 0.219 272 A C 2.172 179.653 177.584 -0.170 0.000 1.169 272 A CA 1.698 53.626 52.037 -0.183 0.000 0.635 272 A CB -0.895 18.009 19.000 -0.160 0.000 0.810 272 A HN 0.458 nan 8.150 nan 0.000 0.446 273 L N -1.016 120.095 121.223 -0.187 0.000 2.376 273 L HA 0.190 4.517 4.340 -0.022 0.000 0.219 273 L C 1.524 178.304 176.870 -0.149 0.000 1.133 273 L CA 1.589 56.313 54.840 -0.193 0.000 0.816 273 L CB -0.382 41.530 42.059 -0.244 0.000 0.933 273 L HN 0.755 nan 8.230 nan 0.000 0.449 274 G N -1.425 107.290 108.800 -0.142 0.000 2.130 274 G HA2 -0.239 3.708 3.960 -0.022 0.000 0.216 274 G HA3 -0.239 3.708 3.960 -0.022 0.000 0.216 274 G C 0.706 175.545 174.900 -0.101 0.000 0.999 274 G CA 0.345 45.376 45.100 -0.115 0.000 0.686 274 G HN 0.357 nan 8.290 nan 0.000 0.515 275 L N -0.799 120.353 121.223 -0.119 0.000 2.590 275 L HA 0.642 4.969 4.340 -0.022 0.000 0.227 275 L C 1.314 178.126 176.870 -0.096 0.000 1.099 275 L CA 0.910 55.691 54.840 -0.098 0.000 0.872 275 L CB 0.110 42.100 42.059 -0.115 0.000 1.088 275 L HN 0.644 nan 8.230 nan 0.000 0.479 276 A N -0.935 121.820 122.820 -0.108 0.000 2.515 276 A HA 0.468 4.774 4.320 -0.022 0.000 0.299 276 A C -0.851 176.684 177.584 -0.080 0.000 1.179 276 A CA -0.481 51.501 52.037 -0.091 0.000 0.656 276 A CB 0.991 19.924 19.000 -0.111 0.000 1.306 276 A HN -0.003 nan 8.150 nan 0.000 0.459 277 D N -1.248 119.117 120.400 -0.058 0.000 2.461 277 D HA 0.276 4.902 4.640 -0.022 0.000 0.266 277 D C -0.481 175.815 176.300 -0.006 0.000 1.085 277 D CA 0.901 54.877 54.000 -0.039 0.000 0.887 277 D CB 1.313 42.096 40.800 -0.028 0.000 1.309 277 D HN 0.214 nan 8.370 nan 0.000 0.498 278 V N 1.831 121.742 119.914 -0.005 0.000 2.567 278 V HA 0.178 4.285 4.120 -0.022 0.000 0.298 278 V C -1.395 174.723 176.094 0.040 0.000 1.047 278 V CA -1.007 61.309 62.300 0.027 0.000 0.880 278 V CB 2.136 33.956 31.823 -0.007 0.000 1.009 278 V HN 0.089 nan 8.190 nan 0.000 0.429 279 Y N 6.171 126.446 120.300 -0.041 0.000 2.350 279 Y HA 0.719 5.255 4.550 -0.022 0.000 0.340 279 Y C -0.752 175.130 175.900 -0.030 0.000 1.006 279 Y CA -0.738 57.322 58.100 -0.068 0.000 1.166 279 Y CB 1.012 39.428 38.460 -0.073 0.000 1.168 279 Y HN 0.562 nan 8.280 nan 0.000 0.502 280 L N 8.041 129.149 121.223 -0.191 0.000 2.313 280 L HA 0.588 4.915 4.340 -0.022 0.000 0.283 280 L C -0.200 176.541 176.870 -0.215 0.000 1.013 280 L CA -0.741 54.027 54.840 -0.120 0.000 0.816 280 L CB 1.673 43.662 42.059 -0.116 0.000 1.236 280 L HN 0.618 nan 8.230 nan 0.000 0.419 281 R N 3.873 124.356 120.500 -0.028 0.000 2.718 281 R HA 0.364 4.691 4.340 -0.022 0.000 0.266 281 R C -1.612 174.731 176.300 0.071 0.000 1.776 281 R CA -0.690 55.420 56.100 0.018 0.000 1.567 281 R CB 0.680 31.057 30.300 0.129 0.000 1.336 281 R HN 0.439 nan 8.270 nan 0.000 0.619 282 L N 4.179 125.430 121.223 0.047 0.000 2.371 282 L HA 0.398 4.724 4.340 -0.022 0.000 0.272 282 L C -1.852 175.051 176.870 0.056 0.000 1.124 282 L CA -1.785 53.084 54.840 0.049 0.000 0.816 282 L CB 0.648 42.728 42.059 0.036 0.000 1.129 282 L HN 0.395 nan 8.230 nan 0.000 0.448 283 P HA 0.164 nan 4.420 nan 0.000 0.276 283 P C 0.785 178.106 177.300 0.035 0.000 1.235 283 P CA -0.108 63.026 63.100 0.058 0.000 0.772 283 P CB 1.043 32.789 31.700 0.077 0.000 0.871 284 I N 1.975 122.553 120.570 0.013 0.000 2.193 284 I HA -0.116 4.041 4.170 -0.022 0.000 0.240 284 I C 0.964 177.091 176.117 0.017 0.000 1.084 284 I CA 1.549 62.852 61.300 0.006 0.000 1.365 284 I CB -0.263 37.726 38.000 -0.019 0.000 1.064 284 I HN 0.308 nan 8.210 nan 0.000 0.410 285 K N 1.132 121.548 120.400 0.027 0.000 2.235 285 K HA 0.365 4.672 4.320 -0.022 0.000 0.266 285 K C 0.338 176.984 176.600 0.076 0.000 0.980 285 K CA -0.278 56.037 56.287 0.047 0.000 0.849 285 K CB 2.027 34.558 32.500 0.052 0.000 1.098 285 K HN 0.064 nan 8.250 nan 0.000 0.445 286 L N 1.558 122.814 121.223 0.055 0.000 2.551 286 L HA -0.131 4.196 4.340 -0.022 0.000 0.228 286 L C 1.696 178.597 176.870 0.052 0.000 1.153 286 L CA 0.776 55.647 54.840 0.051 0.000 0.851 286 L CB -0.325 41.750 42.059 0.027 0.000 0.959 286 L HN 0.692 nan 8.230 nan 0.000 0.451 287 S N -1.757 113.982 115.700 0.064 0.000 2.489 287 S HA -0.130 4.327 4.470 -0.022 0.000 0.228 287 S C 0.724 175.363 174.600 0.065 0.000 0.995 287 S CA -0.173 58.056 58.200 0.049 0.000 0.934 287 S CB -0.440 62.788 63.200 0.046 0.000 0.771 287 S HN 0.330 nan 8.310 nan 0.000 0.522 288 Y N 3.529 123.823 120.300 -0.010 0.000 2.526 288 Y HA 0.223 4.760 4.550 -0.023 0.000 0.330 288 Y C 0.235 176.118 175.900 -0.028 0.000 1.156 288 Y CA -0.172 57.920 58.100 -0.013 0.000 1.419 288 Y CB 0.332 38.791 38.460 -0.002 0.000 1.250 288 Y HN 0.246 nan 8.280 nan 0.000 0.540 289 Q N 5.609 124.967 119.800 -0.737 0.000 2.348 289 Q HA 0.189 4.515 4.340 -0.022 0.000 0.265 289 Q C -0.626 174.887 176.000 -0.813 0.000 0.998 289 Q CA -0.990 54.477 55.803 -0.559 0.000 0.831 289 Q CB 1.578 30.112 28.738 -0.340 0.000 1.251 289 Q HN 0.628 nan 8.270 nan 0.000 0.456 290 E N 2.478 122.421 120.200 -0.428 0.000 2.442 290 E HA 0.007 4.344 4.350 -0.022 0.000 0.262 290 E C -0.295 176.142 176.600 -0.272 0.000 1.004 290 E CA 0.288 56.582 56.400 -0.176 0.000 0.928 290 E CB 0.632 30.357 29.700 0.042 0.000 0.937 290 E HN 0.200 nan 8.360 nan 0.000 0.446 291 K N 2.916 123.129 120.400 -0.311 0.000 2.218 291 K HA 0.129 4.436 4.320 -0.022 0.000 0.276 291 K C 1.497 177.807 176.600 -0.483 0.000 1.022 291 K CA -0.170 55.703 56.287 -0.691 0.000 0.946 291 K CB 0.525 32.224 32.500 -1.335 0.000 1.000 291 K HN 0.520 nan 8.250 nan 0.000 0.468 292 I N -1.354 118.982 120.570 -0.390 0.000 2.361 292 I HA -0.181 3.976 4.170 -0.022 0.000 0.251 292 I C 1.635 177.866 176.117 0.190 0.000 1.133 292 I CA 1.003 62.353 61.300 0.083 0.000 1.413 292 I CB -0.447 37.721 38.000 0.281 0.000 1.073 292 I HN 0.677 nan 8.210 nan 0.000 0.424 293 W N 1.578 123.010 121.300 0.219 0.000 2.611 293 W HA 0.061 4.707 4.660 -0.023 0.000 0.251 293 W C 1.132 177.708 176.519 0.094 0.000 1.265 293 W CA 0.426 57.866 57.345 0.158 0.000 1.295 293 W CB -1.214 28.326 29.460 0.134 0.000 1.129 293 W HN 0.018 nan 8.180 nan 0.000 0.630 294 D N -0.548 119.845 120.400 -0.012 0.000 2.355 294 D HA -0.073 4.554 4.640 -0.022 0.000 0.218 294 D C 1.359 177.378 176.300 -0.468 0.000 1.004 294 D CA 1.079 54.971 54.000 -0.181 0.000 0.880 294 D CB -0.180 40.418 40.800 -0.337 0.000 0.911 294 D HN 0.446 nan 8.370 nan 0.000 0.528 295 H N -1.919 117.345 119.070 0.324 0.000 3.876 295 H HA 0.337 4.880 4.556 -0.022 0.000 0.262 295 H C 1.617 177.051 175.328 0.177 0.000 1.158 295 H CA 0.300 56.572 56.048 0.372 0.000 1.170 295 H CB 0.474 30.502 29.762 0.443 0.000 1.528 295 H HN 0.034 nan 8.280 nan 0.000 0.689 296 A N 1.577 124.469 122.820 0.121 0.000 1.873 296 A HA 0.046 4.352 4.320 -0.022 0.000 0.215 296 A C 2.502 179.908 177.584 -0.296 0.000 1.186 296 A CA 1.727 53.522 52.037 -0.403 0.000 0.616 296 A CB -0.636 18.181 19.000 -0.305 0.000 0.823 296 A HN 0.307 nan 8.150 nan 0.000 0.442 297 A N -0.447 122.312 122.820 -0.101 0.000 1.902 297 A HA 0.108 4.415 4.320 -0.022 0.000 0.217 297 A C 2.388 179.885 177.584 -0.144 0.000 1.181 297 A CA 1.944 53.933 52.037 -0.080 0.000 0.623 297 A CB -1.372 17.647 19.000 0.032 0.000 0.818 297 A HN 0.749 nan 8.150 nan 0.000 0.443 298 G N -0.110 108.562 108.800 -0.212 0.000 2.432 298 G HA2 -0.304 3.643 3.960 -0.022 0.000 0.219 298 G HA3 -0.304 3.643 3.960 -0.022 0.000 0.219 298 G C 1.506 176.036 174.900 -0.617 0.000 1.135 298 G CA 1.032 45.812 45.100 -0.533 0.000 0.767 298 G HN 0.655 nan 8.290 nan 0.000 0.550 299 N N 0.405 118.877 118.700 -0.381 0.000 2.043 299 N HA -0.149 4.578 4.740 -0.022 0.000 0.193 299 N C 2.218 177.640 175.510 -0.147 0.000 1.037 299 N CA 1.863 54.843 53.050 -0.116 0.000 0.851 299 N CB -0.231 38.219 38.487 -0.061 0.000 1.027 299 N HN 0.194 nan 8.380 nan 0.000 0.422 300 V N 1.022 120.826 119.914 -0.182 0.000 2.591 300 V HA -0.054 4.052 4.120 -0.022 0.000 0.249 300 V C 2.287 178.340 176.094 -0.068 0.000 1.053 300 V CA 0.801 63.035 62.300 -0.109 0.000 1.068 300 V CB -0.224 31.517 31.823 -0.137 0.000 0.689 300 V HN 0.255 nan 8.190 nan 0.000 0.462 301 I N -0.604 119.902 120.570 -0.108 0.000 2.179 301 I HA -0.185 3.971 4.170 -0.022 0.000 0.242 301 I C 2.399 178.440 176.117 -0.128 0.000 1.088 301 I CA 1.577 62.828 61.300 -0.081 0.000 1.357 301 I CB -0.356 37.611 38.000 -0.054 0.000 1.051 301 I HN 0.173 nan 8.210 nan 0.000 0.409 302 V N 0.364 120.156 119.914 -0.203 0.000 2.343 302 V HA -0.332 3.775 4.120 -0.022 0.000 0.247 302 V C 2.495 178.497 176.094 -0.153 0.000 1.051 302 V CA 2.095 64.264 62.300 -0.219 0.000 1.036 302 V CB -0.947 30.670 31.823 -0.342 0.000 0.654 302 V HN 0.525 nan 8.190 nan 0.000 0.451 303 H N 0.276 119.242 119.070 -0.173 0.000 2.290 303 H HA -0.167 4.376 4.556 -0.023 0.000 0.298 303 H C 2.283 177.533 175.328 -0.129 0.000 1.087 303 H CA 1.847 57.818 56.048 -0.127 0.000 1.291 303 H CB 0.217 29.922 29.762 -0.095 0.000 1.369 303 H HN 0.364 nan 8.280 nan 0.000 0.492 304 E N 0.349 120.488 120.200 -0.101 0.000 2.268 304 E HA -0.037 4.300 4.350 -0.022 0.000 0.195 304 E C 1.945 178.412 176.600 -0.222 0.000 0.995 304 E CA 0.690 57.008 56.400 -0.136 0.000 0.836 304 E CB -0.155 29.529 29.700 -0.027 0.000 0.763 304 E HN 0.525 nan 8.360 nan 0.000 0.491 305 A N -0.130 122.527 122.820 -0.272 0.000 2.238 305 A HA 0.306 4.612 4.320 -0.022 0.000 0.208 305 A C 1.590 178.713 177.584 -0.767 0.000 1.177 305 A CA 0.963 52.750 52.037 -0.416 0.000 0.804 305 A CB -0.073 18.744 19.000 -0.304 0.000 0.823 305 A HN 0.244 nan 8.150 nan 0.000 0.482 306 G N -2.260 106.217 108.800 -0.538 0.000 2.144 306 G HA2 0.018 3.964 3.960 -0.022 0.000 0.218 306 G HA3 0.018 3.964 3.960 -0.022 0.000 0.218 306 G C 0.626 175.389 174.900 -0.230 0.000 0.988 306 G CA 0.214 45.058 45.100 -0.426 0.000 0.659 306 G HN 1.289 nan 8.290 nan 0.000 0.522 307 G N -0.937 107.730 108.800 -0.223 0.000 2.642 307 G HA2 0.767 4.714 3.960 -0.022 0.000 0.291 307 G HA3 0.767 4.714 3.960 -0.022 0.000 0.291 307 G C -0.332 174.516 174.900 -0.085 0.000 1.345 307 G CA -0.948 44.081 45.100 -0.118 0.000 1.043 307 G HN 0.640 nan 8.290 nan 0.000 0.528 308 I N -0.677 119.847 120.570 -0.077 0.000 2.608 308 I HA 0.334 4.490 4.170 -0.022 0.000 0.295 308 I C -1.309 174.744 176.117 -0.107 0.000 1.049 308 I CA -0.824 60.372 61.300 -0.173 0.000 1.063 308 I CB 2.577 40.328 38.000 -0.416 0.000 1.248 308 I HN 0.412 nan 8.210 nan 0.000 0.424 309 H N 3.870 122.833 119.070 -0.179 0.000 2.924 309 H HA 0.584 5.127 4.556 -0.022 0.000 0.333 309 H C -0.965 174.346 175.328 -0.027 0.000 0.979 309 H CA -0.581 55.438 56.048 -0.049 0.000 1.326 309 H CB 1.494 31.217 29.762 -0.065 0.000 1.600 309 H HN 0.761 nan 8.280 nan 0.000 0.520 310 T N 1.032 115.680 114.554 0.156 0.000 2.716 310 T HA 0.351 4.688 4.350 -0.022 0.000 0.286 310 T C -0.013 174.687 174.700 -0.001 0.000 1.052 310 T CA -0.922 61.207 62.100 0.048 0.000 1.024 310 T CB 1.600 70.581 68.868 0.188 0.000 1.349 310 T HN 0.474 nan 8.240 nan 0.000 0.525 311 D N -0.027 120.355 120.400 -0.031 0.000 2.356 311 D HA 0.326 4.953 4.640 -0.022 0.000 0.258 311 D C 0.986 177.304 176.300 0.030 0.000 1.279 311 D CA -0.208 53.772 54.000 -0.033 0.000 1.016 311 D CB 0.483 41.248 40.800 -0.059 0.000 1.107 311 D HN 0.797 nan 8.370 nan 0.000 0.544 312 A N -1.127 121.704 122.820 0.018 0.000 2.348 312 A HA 0.215 4.522 4.320 -0.022 0.000 0.224 312 A C 1.752 179.343 177.584 0.011 0.000 1.227 312 A CA 0.044 52.097 52.037 0.026 0.000 0.885 312 A CB -0.222 18.797 19.000 0.033 0.000 0.933 312 A HN 0.548 nan 8.150 nan 0.000 0.506 313 M N -2.338 117.266 119.600 0.006 0.000 2.583 313 M HA 0.155 4.622 4.480 -0.022 0.000 0.217 313 M C 1.428 177.729 176.300 0.002 0.000 1.655 313 M CA 0.532 55.833 55.300 0.002 0.000 1.114 313 M CB 0.210 32.809 32.600 -0.001 0.000 1.384 313 M HN 0.289 nan 8.290 nan 0.000 0.562 314 E N 0.579 120.778 120.200 -0.001 0.000 2.299 314 E HA -0.104 4.233 4.350 -0.022 0.000 0.193 314 E C -0.362 176.245 176.600 0.012 0.000 0.998 314 E CA 0.299 56.698 56.400 -0.001 0.000 0.851 314 E CB 0.260 29.952 29.700 -0.013 0.000 0.795 314 E HN 0.289 nan 8.360 nan 0.000 0.492 315 D N 0.280 120.696 120.400 0.028 0.000 2.775 315 D HA -0.137 4.490 4.640 -0.022 0.000 0.235 315 D C -0.873 175.450 176.300 0.039 0.000 1.120 315 D CA 0.649 54.686 54.000 0.063 0.000 0.708 315 D CB -1.187 39.655 40.800 0.069 0.000 1.084 315 D HN 0.116 nan 8.370 nan 0.000 0.434 316 V N -3.077 116.842 119.914 0.008 0.000 2.881 316 V HA 0.935 5.042 4.120 -0.022 0.000 0.316 316 V C -2.299 173.769 176.094 -0.043 0.000 1.070 316 V CA -1.875 60.413 62.300 -0.020 0.000 0.976 316 V CB 1.843 33.644 31.823 -0.036 0.000 1.038 316 V HN -0.068 nan 8.190 nan 0.000 0.446 317 P HA 0.296 nan 4.420 nan 0.000 0.269 317 P C -0.434 176.786 177.300 -0.133 0.000 1.215 317 P CA -0.185 62.866 63.100 -0.082 0.000 0.780 317 P CB 0.335 31.997 31.700 -0.063 0.000 0.898 318 L N 1.964 123.071 121.223 -0.194 0.000 2.380 318 L HA 0.211 4.538 4.340 -0.022 0.000 0.273 318 L C 0.760 177.453 176.870 -0.295 0.000 1.138 318 L CA 0.086 54.727 54.840 -0.332 0.000 0.832 318 L CB 0.085 41.845 42.059 -0.498 0.000 1.124 318 L HN 0.353 nan 8.230 nan 0.000 0.454 319 D N 2.126 122.298 120.400 -0.380 0.000 2.441 319 D HA 0.212 4.838 4.640 -0.022 0.000 0.231 319 D C -0.052 176.051 176.300 -0.328 0.000 1.073 319 D CA -0.362 53.499 54.000 -0.232 0.000 0.850 319 D CB 0.727 41.433 40.800 -0.157 0.000 1.062 319 D HN 0.223 nan 8.370 nan 0.000 0.524 320 F N 1.656 121.577 119.950 -0.048 0.000 2.693 320 F HA 0.294 4.809 4.527 -0.020 0.000 0.303 320 F C 2.050 177.887 175.800 0.062 0.000 1.143 320 F CA -0.203 57.794 58.000 -0.004 0.000 1.389 320 F CB 0.867 39.852 39.000 -0.025 0.000 1.060 320 F HN 0.523 nan 8.300 nan 0.000 0.535 321 G N -0.479 108.395 108.800 0.123 0.000 3.605 321 G HA2 -0.064 3.882 3.960 -0.022 0.000 0.277 321 G HA3 -0.064 3.882 3.960 -0.022 0.000 0.277 321 G C 0.950 175.878 174.900 0.046 0.000 1.093 321 G CA -0.220 44.953 45.100 0.122 0.000 0.821 321 G HN 0.326 nan 8.290 nan 0.000 0.532 322 N N 0.494 119.193 118.700 -0.002 0.000 2.230 322 N HA 0.285 5.012 4.740 -0.022 0.000 0.202 322 N C 1.108 176.576 175.510 -0.070 0.000 1.119 322 N CA 0.787 53.805 53.050 -0.053 0.000 0.851 322 N CB 0.621 39.051 38.487 -0.095 0.000 0.990 322 N HN 0.341 nan 8.380 nan 0.000 0.497 323 G N 1.231 109.994 108.800 -0.060 0.000 2.445 323 G HA2 -0.226 3.721 3.960 -0.022 0.000 0.212 323 G HA3 -0.226 3.721 3.960 -0.022 0.000 0.212 323 G C 0.200 175.050 174.900 -0.082 0.000 1.217 323 G CA -0.423 44.606 45.100 -0.119 0.000 1.002 323 G HN 0.284 nan 8.290 nan 0.000 0.574 324 R N 0.699 121.140 120.500 -0.097 0.000 2.236 324 R HA 0.191 4.518 4.340 -0.022 0.000 0.208 324 R C 1.335 177.519 176.300 -0.193 0.000 1.036 324 R CA 1.515 57.569 56.100 -0.076 0.000 1.001 324 R CB -0.146 30.146 30.300 -0.012 0.000 0.896 324 R HN 0.829 nan 8.270 nan 0.000 0.464 325 T N -2.532 111.913 114.554 -0.182 0.000 2.930 325 T HA 0.506 4.843 4.350 -0.022 0.000 0.290 325 T C -0.164 174.404 174.700 -0.221 0.000 1.052 325 T CA -0.903 61.054 62.100 -0.239 0.000 1.017 325 T CB 1.743 70.463 68.868 -0.247 0.000 1.137 325 T HN -0.113 nan 8.240 nan 0.000 0.511 326 L N 1.839 122.909 121.223 -0.255 0.000 2.312 326 L HA 0.579 4.906 4.340 -0.022 0.000 0.281 326 L C 1.538 178.279 176.870 -0.217 0.000 1.070 326 L CA -0.992 53.683 54.840 -0.275 0.000 0.805 326 L CB 1.237 43.100 42.059 -0.326 0.000 1.174 326 L HN 1.018 nan 8.230 nan 0.000 0.434 327 A N 1.537 124.244 122.820 -0.189 0.000 2.072 327 A HA 0.038 4.345 4.320 -0.022 0.000 0.216 327 A C 1.169 178.679 177.584 -0.123 0.000 1.156 327 A CA 0.671 52.622 52.037 -0.142 0.000 0.701 327 A CB -0.500 18.429 19.000 -0.118 0.000 0.816 327 A HN 0.774 nan 8.150 nan 0.000 0.458 328 T N -1.341 113.129 114.554 -0.140 0.000 2.754 328 T HA 0.437 4.774 4.350 -0.022 0.000 0.286 328 T C -0.205 174.442 174.700 -0.088 0.000 0.997 328 T CA -0.529 61.505 62.100 -0.110 0.000 0.982 328 T CB 0.675 69.466 68.868 -0.129 0.000 1.027 328 T HN 0.046 nan 8.240 nan 0.000 0.529 329 K N 0.963 121.331 120.400 -0.053 0.000 2.307 329 K HA 0.610 4.916 4.320 -0.022 0.000 0.263 329 K C 0.725 177.322 176.600 -0.005 0.000 0.973 329 K CA -0.021 56.256 56.287 -0.016 0.000 0.846 329 K CB 0.973 33.473 32.500 -0.001 0.000 1.100 329 K HN 1.231 nan 8.250 nan 0.000 0.438 330 G N 0.689 109.503 108.800 0.024 0.000 2.860 330 G HA2 -0.194 3.753 3.960 -0.022 0.000 0.553 330 G HA3 -0.194 3.753 3.960 -0.022 0.000 0.553 330 G C -1.007 173.895 174.900 0.002 0.000 1.439 330 G CA -0.675 44.449 45.100 0.041 0.000 0.879 330 G HN 0.376 nan 8.290 nan 0.000 0.545 331 V N 0.548 120.501 119.914 0.064 0.000 2.760 331 V HA 0.731 4.838 4.120 -0.022 0.000 0.309 331 V C 0.236 176.487 176.094 0.262 0.000 1.077 331 V CA -0.614 61.746 62.300 0.101 0.000 0.910 331 V CB 1.949 33.800 31.823 0.047 0.000 1.008 331 V HN 0.817 nan 8.190 nan 0.000 0.424 332 I N 3.114 123.851 120.570 0.278 0.000 2.533 332 I HA 0.831 4.988 4.170 -0.022 0.000 0.290 332 I C -0.107 176.288 176.117 0.463 0.000 1.056 332 I CA -0.589 60.901 61.300 0.318 0.000 1.057 332 I CB 2.178 40.240 38.000 0.102 0.000 1.240 332 I HN 0.745 nan 8.210 nan 0.000 0.423 333 A N 4.284 127.366 122.820 0.437 0.000 2.413 333 A HA 0.952 5.259 4.320 -0.022 0.000 0.307 333 A C -0.541 177.215 177.584 0.287 0.000 1.087 333 A CA -0.411 51.835 52.037 0.348 0.000 0.750 333 A CB 1.903 20.932 19.000 0.048 0.000 1.296 333 A HN 0.738 nan 8.150 nan 0.000 0.423 334 S N -0.678 115.188 115.700 0.276 0.000 2.656 334 S HA 0.526 4.983 4.470 -0.022 0.000 0.273 334 S C 0.676 175.332 174.600 0.094 0.000 1.168 334 S CA 0.273 58.590 58.200 0.194 0.000 0.817 334 S CB 0.833 64.199 63.200 0.277 0.000 1.146 334 S HN 1.747 nan 8.310 nan 0.000 0.475 335 S N 0.287 116.011 115.700 0.041 0.000 2.515 335 S HA 0.440 4.897 4.470 -0.022 0.000 0.231 335 S C 1.435 176.104 174.600 0.115 0.000 0.987 335 S CA 0.412 58.594 58.200 -0.031 0.000 0.936 335 S CB -1.586 61.524 63.200 -0.150 0.000 0.766 335 S HN 2.370 nan 8.310 nan 0.000 0.528 336 G N 1.992 110.892 108.800 0.167 0.000 2.796 336 G HA2 -0.138 3.809 3.960 -0.022 0.000 0.226 336 G HA3 -0.138 3.809 3.960 -0.022 0.000 0.226 336 G C -2.823 172.225 174.900 0.247 0.000 1.381 336 G CA -0.472 44.747 45.100 0.197 0.000 0.867 336 G HN 0.452 nan 8.290 nan 0.000 0.552 337 P HA 0.204 nan 4.420 nan 0.000 0.286 337 P C 1.042 178.394 177.300 0.086 0.000 1.293 337 P CA -0.371 62.768 63.100 0.066 0.000 0.770 337 P CB 0.577 32.269 31.700 -0.014 0.000 1.206 338 R N 0.020 120.553 120.500 0.054 0.000 2.103 338 R HA -0.209 4.118 4.340 -0.022 0.000 0.242 338 R C 1.936 178.290 176.300 0.090 0.000 1.142 338 R CA 2.049 58.191 56.100 0.068 0.000 0.960 338 R CB -0.419 29.901 30.300 0.033 0.000 0.858 338 R HN 0.410 nan 8.270 nan 0.000 0.439 339 E N 0.470 120.705 120.200 0.059 0.000 2.110 339 E HA -0.203 4.134 4.350 -0.022 0.000 0.193 339 E C 1.763 178.398 176.600 0.059 0.000 0.988 339 E CA 1.127 57.557 56.400 0.050 0.000 0.804 339 E CB -0.243 29.474 29.700 0.029 0.000 0.745 339 E HN 0.214 nan 8.360 nan 0.000 0.458 340 L N 0.049 121.315 121.223 0.072 0.000 1.994 340 L HA -0.178 4.149 4.340 -0.022 0.000 0.208 340 L C 2.218 179.132 176.870 0.073 0.000 1.071 340 L CA 2.092 56.973 54.840 0.068 0.000 0.745 340 L CB -0.666 41.445 42.059 0.086 0.000 0.892 340 L HN 0.173 nan 8.230 nan 0.000 0.431 341 H N -0.452 118.641 119.070 0.038 0.000 2.319 341 H HA -0.180 4.362 4.556 -0.022 0.000 0.299 341 H C 1.757 177.105 175.328 0.033 0.000 1.092 341 H CA 2.310 58.383 56.048 0.041 0.000 1.302 341 H CB -0.007 29.784 29.762 0.047 0.000 1.373 341 H HN 0.455 nan 8.280 nan 0.000 0.497 342 D N -0.116 120.360 120.400 0.127 0.000 2.178 342 D HA -0.127 4.500 4.640 -0.022 0.000 0.202 342 D C 2.276 178.582 176.300 0.011 0.000 0.974 342 D CA 0.766 54.809 54.000 0.071 0.000 0.841 342 D CB -0.410 40.433 40.800 0.072 0.000 0.953 342 D HN 0.330 nan 8.370 nan 0.000 0.478 343 L N 0.783 122.009 121.223 0.006 0.000 2.017 343 L HA -0.158 4.169 4.340 -0.022 0.000 0.208 343 L C 2.160 179.009 176.870 -0.036 0.000 1.073 343 L CA 1.475 56.310 54.840 -0.009 0.000 0.745 343 L CB -0.611 41.447 42.059 -0.001 0.000 0.894 343 L HN -0.132 nan 8.230 nan 0.000 0.432 344 V N -0.892 118.978 119.914 -0.073 0.000 2.261 344 V HA -0.279 3.828 4.120 -0.022 0.000 0.246 344 V C 2.515 178.547 176.094 -0.102 0.000 1.047 344 V CA 1.797 64.035 62.300 -0.102 0.000 1.015 344 V CB -0.628 31.100 31.823 -0.158 0.000 0.642 344 V HN 0.385 nan 8.190 nan 0.000 0.446 345 V N 0.952 120.785 119.914 -0.134 0.000 2.358 345 V HA -0.201 3.905 4.120 -0.022 0.000 0.246 345 V C 2.715 178.790 176.094 -0.031 0.000 1.047 345 V CA 2.113 64.365 62.300 -0.080 0.000 1.035 345 V CB -0.791 31.001 31.823 -0.051 0.000 0.658 345 V HN 0.761 nan 8.190 nan 0.000 0.452 346 S N -0.264 115.423 115.700 -0.021 0.000 2.399 346 S HA -0.213 4.243 4.470 -0.022 0.000 0.231 346 S C 1.906 176.499 174.600 -0.011 0.000 1.022 346 S CA 1.875 60.070 58.200 -0.009 0.000 0.983 346 S CB -0.754 62.445 63.200 -0.002 0.000 0.803 346 S HN 0.576 nan 8.310 nan 0.000 0.480 347 T N 1.953 116.496 114.554 -0.018 0.000 2.737 347 T HA -0.069 4.268 4.350 -0.022 0.000 0.265 347 T C 2.112 176.804 174.700 -0.014 0.000 1.038 347 T CA 1.514 63.605 62.100 -0.015 0.000 1.144 347 T CB -0.768 68.088 68.868 -0.020 0.000 0.866 347 T HN 0.578 nan 8.240 nan 0.000 0.434 348 S N 0.299 115.988 115.700 -0.019 0.000 2.353 348 S HA -0.200 4.257 4.470 -0.022 0.000 0.222 348 S C 2.467 177.064 174.600 -0.004 0.000 1.035 348 S CA 1.595 59.788 58.200 -0.011 0.000 1.025 348 S CB -1.054 62.137 63.200 -0.015 0.000 0.902 348 S HN 0.676 nan 8.310 nan 0.000 0.440 349 C N 1.247 120.544 119.300 -0.005 0.000 2.376 349 C HA -0.160 4.287 4.460 -0.022 0.000 0.275 349 C C 2.462 177.452 174.990 -0.001 0.000 1.200 349 C CA 2.041 61.059 59.018 -0.001 0.000 1.756 349 C CB -1.838 25.902 27.740 -0.001 0.000 2.050 349 C HN 0.824 nan 8.230 nan 0.000 0.460 350 D N -0.384 120.015 120.400 -0.002 0.000 2.117 350 D HA -0.114 4.513 4.640 -0.022 0.000 0.197 350 D C 2.127 178.427 176.300 0.000 0.000 0.987 350 D CA 1.754 55.753 54.000 -0.001 0.000 0.829 350 D CB -0.074 40.725 40.800 -0.002 0.000 0.961 350 D HN 0.382 nan 8.370 nan 0.000 0.460 351 V N 0.496 120.410 119.914 -0.000 0.000 2.261 351 V HA -0.229 3.878 4.120 -0.022 0.000 0.246 351 V C 2.562 178.658 176.094 0.004 0.000 1.047 351 V CA 1.542 63.843 62.300 0.002 0.000 1.015 351 V CB -0.445 31.379 31.823 0.002 0.000 0.642 351 V HN 0.300 nan 8.190 nan 0.000 0.446 352 I N -0.422 120.151 120.570 0.005 0.000 2.226 352 I HA -0.255 3.902 4.170 -0.022 0.000 0.245 352 I C 2.651 178.771 176.117 0.005 0.000 1.100 352 I CA 1.351 62.656 61.300 0.007 0.000 1.374 352 I CB -0.469 37.537 38.000 0.009 0.000 1.057 352 I HN 0.323 nan 8.210 nan 0.000 0.413 353 Q N 0.314 120.116 119.800 0.003 0.000 2.291 353 Q HA -0.136 4.191 4.340 -0.022 0.000 0.205 353 Q C 2.279 178.280 176.000 0.003 0.000 0.970 353 Q CA 1.694 57.498 55.803 0.002 0.000 0.876 353 Q CB -0.296 28.442 28.738 0.001 0.000 0.935 353 Q HN 0.617 nan 8.270 nan 0.000 0.455 354 S N -0.568 115.134 115.700 0.003 0.000 2.603 354 S HA 0.071 4.527 4.470 -0.022 0.000 0.220 354 S C 0.843 175.445 174.600 0.003 0.000 0.967 354 S CA -0.366 57.835 58.200 0.003 0.000 0.920 354 S CB 0.133 63.335 63.200 0.002 0.000 0.773 354 S HN 0.147 nan 8.310 nan 0.000 0.529 355 R N 0.000 120.503 120.500 0.004 0.000 2.786 355 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 355 R CA 0.000 56.103 56.100 0.005 0.000 0.921 355 R CB 0.000 30.304 30.300 0.006 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535