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 3frh_1_A DATA FIRST_RESID -1 DATA SEQUENCE YPMNINDALT SILASKKYRA LCPDTVRRIL TEEWGRHKSP KQTVEAARTR DATA SEQUENCE LHGICGAYVT PESLKAAAAA LSAGDVKKAL SLHASTKERL AELDTLYDFI DATA SEQUENCE FSAETPRRVL DIACGLNPLA LYERGIASVW GCDIHQGLGD VITPFAREKD DATA SEQUENCE WDFTFALQDV LCAPPAEAGD LALIFKLLPL LEREQAGSAM ALLQSLNTPR DATA SEQUENCE MAVSFPTRXX XXXXXXXXXN YAAWFEGGLP AEFEIEDKKT IGTELIYLIK DATA SEQUENCE KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 Y HA 0.000 nan 4.550 nan 0.000 0.201 -1 Y C 0.000 175.941 175.900 0.068 0.000 1.272 -1 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 -1 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 0 P HA 0.213 nan 4.420 nan 0.000 0.271 0 P C -0.166 177.288 177.300 0.257 0.000 1.226 0 P CA -0.005 63.215 63.100 0.200 0.000 0.765 0 P CB 0.747 32.562 31.700 0.192 0.000 0.835 1 M N 1.365 121.102 119.600 0.228 0.000 2.313 1 M HA 0.114 4.573 4.480 -0.035 0.000 0.273 1 M C 0.099 176.613 176.300 0.357 0.000 1.049 1 M CA -0.007 55.459 55.300 0.276 0.000 1.004 1 M CB -0.965 31.742 32.600 0.178 0.000 1.461 1 M HN 0.463 nan 8.290 nan 0.000 0.514 2 N N -1.083 117.731 118.700 0.189 0.000 2.825 2 N HA 0.448 5.166 4.740 -0.035 0.000 0.253 2 N C 0.230 175.418 175.510 -0.537 0.000 1.426 2 N CA -0.784 52.142 53.050 -0.206 0.000 0.851 2 N CB 0.786 39.182 38.487 -0.150 0.000 1.470 2 N HN -0.120 nan 8.380 nan 0.000 0.517 3 I N -0.203 119.788 120.570 -0.964 0.000 2.163 3 I HA -0.266 3.883 4.170 -0.035 0.000 0.243 3 I C 1.371 177.323 176.117 -0.276 0.000 1.085 3 I CA 1.153 62.042 61.300 -0.686 0.000 1.347 3 I CB -0.415 37.211 38.000 -0.624 0.000 1.044 3 I HN 0.541 nan 8.210 nan 0.000 0.408 4 N N 0.939 119.508 118.700 -0.218 0.000 2.069 4 N HA -0.193 4.526 4.740 -0.035 0.000 0.191 4 N C 1.459 176.933 175.510 -0.060 0.000 1.031 4 N CA 1.555 54.538 53.050 -0.111 0.000 0.852 4 N CB -0.494 37.938 38.487 -0.091 0.000 1.018 4 N HN 0.337 nan 8.380 nan 0.000 0.423 5 D N 0.453 120.823 120.400 -0.049 0.000 2.144 5 D HA 0.002 4.621 4.640 -0.035 0.000 0.200 5 D C 1.789 178.111 176.300 0.036 0.000 0.978 5 D CA 0.896 54.898 54.000 0.004 0.000 0.833 5 D CB -0.294 40.521 40.800 0.025 0.000 0.961 5 D HN 0.231 nan 8.370 nan 0.000 0.470 6 A N 1.411 124.259 122.820 0.047 0.000 1.898 6 A HA -0.109 4.189 4.320 -0.035 0.000 0.216 6 A C 2.090 179.710 177.584 0.060 0.000 1.181 6 A CA 0.721 52.817 52.037 0.099 0.000 0.620 6 A CB -0.637 18.474 19.000 0.185 0.000 0.819 6 A HN 0.249 nan 8.150 nan 0.000 0.442 7 L N 0.092 121.325 121.223 0.017 0.000 2.017 7 L HA -0.140 4.179 4.340 -0.035 0.000 0.208 7 L C 2.236 179.120 176.870 0.023 0.000 1.073 7 L CA 2.907 57.753 54.840 0.010 0.000 0.745 7 L CB -1.659 40.390 42.059 -0.017 0.000 0.894 7 L HN 0.403 nan 8.230 nan 0.000 0.432 8 T N -0.509 114.057 114.554 0.019 0.000 2.746 8 T HA -0.173 4.156 4.350 -0.035 0.000 0.267 8 T C 2.121 176.846 174.700 0.042 0.000 1.039 8 T CA 1.690 63.805 62.100 0.025 0.000 1.142 8 T CB -0.233 68.644 68.868 0.016 0.000 0.866 8 T HN 0.472 nan 8.240 nan 0.000 0.444 9 S N 0.700 116.432 115.700 0.053 0.000 2.348 9 S HA -0.067 4.381 4.470 -0.035 0.000 0.221 9 S C 2.065 176.719 174.600 0.089 0.000 1.033 9 S CA 1.056 59.298 58.200 0.070 0.000 1.010 9 S CB -0.521 62.731 63.200 0.087 0.000 0.891 9 S HN 0.462 nan 8.310 nan 0.000 0.442 10 I N 1.087 121.713 120.570 0.092 0.000 2.226 10 I HA -0.155 3.994 4.170 -0.035 0.000 0.245 10 I C 2.126 178.327 176.117 0.140 0.000 1.100 10 I CA 1.106 62.480 61.300 0.123 0.000 1.374 10 I CB -0.282 37.749 38.000 0.052 0.000 1.057 10 I HN 0.304 nan 8.210 nan 0.000 0.413 11 L N 0.249 121.525 121.223 0.090 0.000 2.376 11 L HA -0.093 4.226 4.340 -0.035 0.000 0.219 11 L C 2.538 179.451 176.870 0.073 0.000 1.133 11 L CA 0.717 55.606 54.840 0.082 0.000 0.816 11 L CB -0.452 41.639 42.059 0.053 0.000 0.933 11 L HN 0.222 nan 8.230 nan 0.000 0.449 12 A N -0.567 122.293 122.820 0.068 0.000 2.123 12 A HA 0.005 4.304 4.320 -0.035 0.000 0.214 12 A C 1.409 179.026 177.584 0.055 0.000 1.152 12 A CA 0.489 52.557 52.037 0.052 0.000 0.728 12 A CB -0.285 18.741 19.000 0.043 0.000 0.814 12 A HN 0.413 nan 8.150 nan 0.000 0.464 13 S N 0.306 116.054 115.700 0.080 0.000 2.576 13 S HA 0.169 4.617 4.470 -0.035 0.000 0.276 13 S C 0.981 175.595 174.600 0.023 0.000 1.339 13 S CA 0.118 58.358 58.200 0.067 0.000 1.039 13 S CB 0.934 64.206 63.200 0.121 0.000 0.902 13 S HN 0.553 nan 8.310 nan 0.000 0.516 14 K N 1.347 121.742 120.400 -0.009 0.000 2.147 14 K HA -0.143 4.155 4.320 -0.035 0.000 0.205 14 K C 1.782 178.324 176.600 -0.097 0.000 1.049 14 K CA 1.303 57.569 56.287 -0.035 0.000 0.936 14 K CB -0.305 32.177 32.500 -0.030 0.000 0.722 14 K HN 0.520 nan 8.250 nan 0.000 0.446 15 K N 1.135 121.423 120.400 -0.187 0.000 2.057 15 K HA -0.126 4.172 4.320 -0.035 0.000 0.206 15 K C 0.869 177.150 176.600 -0.531 0.000 1.050 15 K CA 1.526 57.548 56.287 -0.441 0.000 0.935 15 K CB -0.188 31.887 32.500 -0.707 0.000 0.715 15 K HN 0.453 nan 8.250 nan 0.000 0.439 16 Y N 0.123 120.418 120.300 -0.008 0.000 2.531 16 Y HA 0.227 4.756 4.550 -0.035 0.000 0.249 16 Y C 1.378 177.256 175.900 -0.036 0.000 1.168 16 Y CA -0.410 57.673 58.100 -0.028 0.000 1.226 16 Y CB 0.350 38.811 38.460 0.002 0.000 1.177 16 Y HN 0.044 nan 8.280 nan 0.000 0.527 17 R N 0.318 120.856 120.500 0.062 0.000 2.193 17 R HA -0.024 4.295 4.340 -0.035 0.000 0.229 17 R C 1.602 177.920 176.300 0.029 0.000 1.110 17 R CA 1.291 57.421 56.100 0.050 0.000 0.988 17 R CB -0.362 29.958 30.300 0.032 0.000 0.871 17 R HN 0.182 nan 8.270 nan 0.000 0.458 18 A N 1.289 124.098 122.820 -0.018 0.000 2.275 18 A HA 0.283 4.582 4.320 -0.035 0.000 0.212 18 A C 0.800 178.354 177.584 -0.049 0.000 1.201 18 A CA -0.360 51.660 52.037 -0.028 0.000 0.843 18 A CB 0.133 19.111 19.000 -0.038 0.000 0.873 18 A HN 0.184 nan 8.150 nan 0.000 0.492 19 L N 0.054 121.261 121.223 -0.027 0.000 2.397 19 L HA 0.101 4.419 4.340 -0.035 0.000 0.271 19 L C 0.700 177.598 176.870 0.047 0.000 1.148 19 L CA -0.668 54.179 54.840 0.011 0.000 0.825 19 L CB 0.947 43.038 42.059 0.053 0.000 1.117 19 L HN 0.350 nan 8.230 nan 0.000 0.456 20 C N 6.595 125.931 119.300 0.061 0.000 2.419 20 C HA 0.008 4.446 4.460 -0.035 0.000 0.398 20 C C -0.810 174.201 174.990 0.035 0.000 1.498 20 C CA -1.096 57.954 59.018 0.053 0.000 1.494 20 C CB -0.149 27.619 27.740 0.047 0.000 2.485 20 C HN 0.626 nan 8.230 nan 0.000 0.608 21 P HA -0.087 nan 4.420 nan 0.000 0.218 21 P C 1.161 178.468 177.300 0.012 0.000 1.148 21 P CA 1.481 64.593 63.100 0.021 0.000 0.822 21 P CB 0.019 31.731 31.700 0.020 0.000 0.784 22 D N -1.306 119.103 120.400 0.014 0.000 2.144 22 D HA -0.110 4.509 4.640 -0.035 0.000 0.199 22 D C 1.750 178.056 176.300 0.011 0.000 0.984 22 D CA 1.389 55.395 54.000 0.010 0.000 0.834 22 D CB -0.869 39.938 40.800 0.012 0.000 0.955 22 D HN 0.178 nan 8.370 nan 0.000 0.465 23 T N 0.914 115.477 114.554 0.014 0.000 2.708 23 T HA -0.092 4.236 4.350 -0.035 0.000 0.266 23 T C 2.343 177.042 174.700 -0.001 0.000 1.037 23 T CA 0.817 62.924 62.100 0.013 0.000 1.146 23 T CB -0.345 68.536 68.868 0.021 0.000 0.865 23 T HN -0.016 nan 8.240 nan 0.000 0.435 24 V N 1.470 121.378 119.914 -0.009 0.000 2.332 24 V HA -0.183 3.916 4.120 -0.035 0.000 0.248 24 V C 2.593 178.681 176.094 -0.010 0.000 1.055 24 V CA 1.828 64.113 62.300 -0.025 0.000 1.038 24 V CB -0.627 31.182 31.823 -0.024 0.000 0.651 24 V HN 0.356 nan 8.190 nan 0.000 0.450 25 R N 0.066 120.563 120.500 -0.006 0.000 2.092 25 R HA -0.168 4.150 4.340 -0.035 0.000 0.231 25 R C 2.543 178.845 176.300 0.003 0.000 1.119 25 R CA 1.665 57.760 56.100 -0.009 0.000 0.970 25 R CB -0.264 30.026 30.300 -0.017 0.000 0.864 25 R HN 0.466 nan 8.270 nan 0.000 0.440 26 R N 0.389 120.894 120.500 0.008 0.000 2.083 26 R HA -0.143 4.176 4.340 -0.035 0.000 0.237 26 R C 2.028 178.344 176.300 0.027 0.000 1.137 26 R CA 1.755 57.865 56.100 0.017 0.000 0.951 26 R CB -0.217 30.094 30.300 0.018 0.000 0.851 26 R HN 0.201 nan 8.270 nan 0.000 0.434 27 I N 1.211 121.794 120.570 0.022 0.000 2.202 27 I HA -0.243 3.906 4.170 -0.035 0.000 0.242 27 I C 2.403 178.555 176.117 0.059 0.000 1.091 27 I CA 1.208 62.525 61.300 0.027 0.000 1.368 27 I CB -1.069 36.932 38.000 0.002 0.000 1.058 27 I HN 0.307 nan 8.210 nan 0.000 0.410 28 L N 0.111 121.377 121.223 0.071 0.000 2.042 28 L HA -0.229 4.090 4.340 -0.035 0.000 0.210 28 L C 2.528 179.526 176.870 0.212 0.000 1.076 28 L CA 1.569 56.505 54.840 0.161 0.000 0.749 28 L CB -0.797 41.335 42.059 0.122 0.000 0.893 28 L HN 0.241 nan 8.230 nan 0.000 0.432 29 T N -1.069 113.548 114.554 0.106 0.000 2.777 29 T HA -0.162 4.167 4.350 -0.035 0.000 0.266 29 T C 1.708 176.486 174.700 0.131 0.000 1.040 29 T CA 1.214 63.373 62.100 0.099 0.000 1.141 29 T CB -0.133 68.751 68.868 0.027 0.000 0.868 29 T HN 0.385 nan 8.240 nan 0.000 0.444 30 E N 0.800 121.052 120.200 0.087 0.000 2.051 30 E HA -0.146 4.183 4.350 -0.035 0.000 0.192 30 E C 2.464 179.103 176.600 0.064 0.000 0.991 30 E CA 0.870 57.307 56.400 0.061 0.000 0.799 30 E CB -0.045 29.678 29.700 0.038 0.000 0.748 30 E HN 0.356 nan 8.360 nan 0.000 0.449 31 E N 0.230 120.482 120.200 0.087 0.000 2.110 31 E HA -0.172 4.157 4.350 -0.035 0.000 0.193 31 E C 1.717 178.349 176.600 0.052 0.000 0.988 31 E CA 0.588 57.018 56.400 0.049 0.000 0.804 31 E CB -0.315 29.412 29.700 0.045 0.000 0.745 31 E HN 0.464 nan 8.360 nan 0.000 0.458 32 W N 1.222 122.509 121.300 -0.022 0.000 2.350 32 W HA -0.093 4.545 4.660 -0.037 0.000 0.289 32 W C 1.977 178.480 176.519 -0.028 0.000 1.215 32 W CA 1.614 58.959 57.345 0.001 0.000 1.236 32 W CB -0.327 29.146 29.460 0.022 0.000 1.130 32 W HN 0.116 nan 8.180 nan 0.000 0.541 33 G N 0.105 108.967 108.800 0.103 0.000 2.625 33 G HA2 -0.216 3.722 3.960 -0.035 0.000 0.214 33 G HA3 -0.216 3.722 3.960 -0.035 0.000 0.214 33 G C 1.505 176.103 174.900 -0.502 0.000 1.132 33 G CA 0.093 45.114 45.100 -0.131 0.000 0.782 33 G HN 0.230 nan 8.290 nan 0.000 0.538 34 R N -0.716 119.600 120.500 -0.307 0.000 2.299 34 R HA 0.108 4.427 4.340 -0.035 0.000 0.197 34 R C 0.243 176.401 176.300 -0.236 0.000 0.971 34 R CA 0.241 56.170 56.100 -0.284 0.000 1.030 34 R CB -0.210 30.004 30.300 -0.143 0.000 0.932 34 R HN 0.618 nan 8.270 nan 0.000 0.477 35 H N -0.412 118.617 119.070 -0.069 0.000 2.839 35 H HA -0.121 4.414 4.556 -0.035 0.000 0.298 35 H C -0.343 174.915 175.328 -0.117 0.000 1.224 35 H CA 0.104 56.104 56.048 -0.080 0.000 1.144 35 H CB -0.802 28.944 29.762 -0.026 0.000 1.372 35 H HN 0.001 nan 8.280 nan 0.000 0.408 36 K N 1.033 121.376 120.400 -0.096 0.000 2.148 36 K HA 0.406 4.705 4.320 -0.035 0.000 0.239 36 K C 0.893 177.367 176.600 -0.209 0.000 1.018 36 K CA -0.104 56.103 56.287 -0.133 0.000 0.923 36 K CB 0.820 33.230 32.500 -0.150 0.000 1.117 36 K HN 0.254 nan 8.250 nan 0.000 0.477 37 S N 0.178 115.775 115.700 -0.173 0.000 2.573 37 S HA 0.063 4.511 4.470 -0.035 0.000 0.277 37 S C -1.774 172.646 174.600 -0.301 0.000 1.346 37 S CA -0.734 57.358 58.200 -0.181 0.000 1.034 37 S CB 0.448 63.576 63.200 -0.119 0.000 0.879 37 S HN 0.237 nan 8.310 nan 0.000 0.528 38 P HA -0.142 nan 4.420 nan 0.000 0.216 38 P C 1.494 178.665 177.300 -0.215 0.000 1.153 38 P CA 1.381 64.282 63.100 -0.331 0.000 0.858 38 P CB 0.035 31.736 31.700 0.002 0.000 0.789 39 K N 0.051 120.372 120.400 -0.132 0.000 2.032 39 K HA -0.245 4.053 4.320 -0.035 0.000 0.209 39 K C 2.318 178.841 176.600 -0.129 0.000 1.048 39 K CA 1.673 57.890 56.287 -0.118 0.000 0.927 39 K CB -0.395 32.023 32.500 -0.136 0.000 0.712 39 K HN 0.042 nan 8.250 nan 0.000 0.441 40 Q N -0.214 119.496 119.800 -0.149 0.000 2.119 40 Q HA -0.121 4.197 4.340 -0.035 0.000 0.201 40 Q C 1.588 177.496 176.000 -0.154 0.000 0.972 40 Q CA 1.926 57.649 55.803 -0.134 0.000 0.847 40 Q CB 0.061 28.724 28.738 -0.126 0.000 0.903 40 Q HN 0.340 nan 8.270 nan 0.000 0.433 41 T N 0.134 114.538 114.554 -0.249 0.000 2.708 41 T HA -0.108 4.220 4.350 -0.035 0.000 0.266 41 T C 1.842 176.461 174.700 -0.136 0.000 1.037 41 T CA 1.424 63.351 62.100 -0.288 0.000 1.146 41 T CB -0.214 68.239 68.868 -0.692 0.000 0.865 41 T HN 0.111 nan 8.240 nan 0.000 0.435 42 V N 1.548 121.407 119.914 -0.091 0.000 2.407 42 V HA -0.149 3.949 4.120 -0.035 0.000 0.248 42 V C 2.514 178.612 176.094 0.007 0.000 1.055 42 V CA 1.560 63.879 62.300 0.033 0.000 1.049 42 V CB -0.578 31.300 31.823 0.091 0.000 0.662 42 V HN 0.538 nan 8.190 nan 0.000 0.455 43 E N 0.303 120.488 120.200 -0.026 0.000 2.077 43 E HA -0.201 4.128 4.350 -0.035 0.000 0.193 43 E C 2.357 178.943 176.600 -0.024 0.000 0.989 43 E CA 1.329 57.715 56.400 -0.023 0.000 0.800 43 E CB -0.298 29.377 29.700 -0.042 0.000 0.746 43 E HN 0.603 nan 8.360 nan 0.000 0.452 44 A N 1.485 124.281 122.820 -0.039 0.000 1.933 44 A HA -0.104 4.194 4.320 -0.035 0.000 0.218 44 A C 2.377 179.950 177.584 -0.017 0.000 1.175 44 A CA 1.648 53.665 52.037 -0.032 0.000 0.628 44 A CB -0.531 18.440 19.000 -0.048 0.000 0.814 44 A HN 0.292 nan 8.150 nan 0.000 0.444 45 A N -0.133 122.680 122.820 -0.011 0.000 1.877 45 A HA -0.158 4.141 4.320 -0.035 0.000 0.216 45 A C 2.242 179.794 177.584 -0.054 0.000 1.186 45 A CA 1.500 53.531 52.037 -0.011 0.000 0.620 45 A CB -0.480 18.536 19.000 0.026 0.000 0.822 45 A HN 0.539 nan 8.150 nan 0.000 0.443 46 R N -0.941 119.532 120.500 -0.045 0.000 2.105 46 R HA -0.098 4.221 4.340 -0.035 0.000 0.239 46 R C 2.262 178.575 176.300 0.022 0.000 1.135 46 R CA 1.804 57.869 56.100 -0.058 0.000 0.967 46 R CB -0.770 29.559 30.300 0.049 0.000 0.861 46 R HN 0.534 nan 8.270 nan 0.000 0.442 47 T N 0.541 115.110 114.554 0.025 0.000 2.746 47 T HA -0.132 4.197 4.350 -0.035 0.000 0.267 47 T C 1.790 176.536 174.700 0.076 0.000 1.039 47 T CA 1.243 63.369 62.100 0.044 0.000 1.142 47 T CB -0.110 68.760 68.868 0.003 0.000 0.866 47 T HN 0.293 nan 8.240 nan 0.000 0.444 48 R N 0.378 120.897 120.500 0.030 0.000 2.075 48 R HA 0.077 4.395 4.340 -0.035 0.000 0.232 48 R C 2.485 178.805 176.300 0.033 0.000 1.126 48 R CA 0.987 57.106 56.100 0.031 0.000 0.963 48 R CB -0.500 29.806 30.300 0.010 0.000 0.858 48 R HN 0.361 nan 8.270 nan 0.000 0.435 49 L N -0.845 120.354 121.223 -0.041 0.000 2.083 49 L HA -0.202 4.117 4.340 -0.035 0.000 0.209 49 L C 2.428 179.366 176.870 0.113 0.000 1.083 49 L CA 1.385 56.161 54.840 -0.108 0.000 0.752 49 L CB -0.538 41.193 42.059 -0.547 0.000 0.899 49 L HN 0.278 nan 8.230 nan 0.000 0.433 50 H N 0.017 119.168 119.070 0.135 0.000 2.352 50 H HA -0.140 4.400 4.556 -0.026 0.000 0.299 50 H C 2.132 177.527 175.328 0.111 0.000 1.097 50 H CA 1.764 57.947 56.048 0.225 0.000 1.311 50 H CB -0.111 29.758 29.762 0.178 0.000 1.377 50 H HN 0.245 nan 8.280 nan 0.000 0.504 51 G N 0.009 108.912 108.800 0.171 0.000 2.408 51 G HA2 -0.179 3.760 3.960 -0.035 0.000 0.217 51 G HA3 -0.179 3.760 3.960 -0.035 0.000 0.217 51 G C 1.737 176.672 174.900 0.058 0.000 1.150 51 G CA 0.904 46.056 45.100 0.087 0.000 0.776 51 G HN 0.443 nan 8.290 nan 0.000 0.542 52 I N 0.287 120.909 120.570 0.087 0.000 2.252 52 I HA -0.165 3.984 4.170 -0.035 0.000 0.245 52 I C 2.751 178.978 176.117 0.183 0.000 1.102 52 I CA 0.529 61.904 61.300 0.125 0.000 1.385 52 I CB -0.251 37.806 38.000 0.095 0.000 1.064 52 I HN 0.172 nan 8.210 nan 0.000 0.414 53 C N 0.754 120.137 119.300 0.139 0.000 2.429 53 C HA 0.057 4.496 4.460 -0.035 0.000 0.277 53 C C 1.846 176.864 174.990 0.047 0.000 1.262 53 C CA 0.721 59.831 59.018 0.152 0.000 1.733 53 C CB -1.667 26.137 27.740 0.108 0.000 2.010 53 C HN 0.793 nan 8.230 nan 0.000 0.483 54 G N 0.009 108.716 108.800 -0.155 0.000 2.575 54 G HA2 -0.033 3.906 3.960 -0.035 0.000 0.267 54 G HA3 -0.033 3.906 3.960 -0.035 0.000 0.267 54 G C 0.380 175.023 174.900 -0.428 0.000 1.264 54 G CA 0.302 45.164 45.100 -0.396 0.000 0.935 54 G HN 1.284 nan 8.290 nan 0.000 0.568 55 A N -1.261 121.207 122.820 -0.586 0.000 2.564 55 A HA 0.658 4.956 4.320 -0.035 0.000 0.279 55 A C 1.297 178.685 177.584 -0.327 0.000 1.232 55 A CA 0.857 52.682 52.037 -0.354 0.000 0.950 55 A CB 0.021 18.868 19.000 -0.254 0.000 1.138 55 A HN 0.720 nan 8.150 nan 0.000 0.526 56 Y N 0.079 120.279 120.300 -0.167 0.000 2.200 56 Y HA 0.062 4.565 4.550 -0.079 0.000 0.290 56 Y C 1.162 176.819 175.900 -0.404 0.000 1.137 56 Y CA 1.395 59.265 58.100 -0.384 0.000 1.163 56 Y CB -0.149 37.969 38.460 -0.569 0.000 0.988 56 Y HN 0.318 nan 8.280 nan 0.000 0.518 57 V N -3.438 116.428 119.914 -0.079 0.000 3.206 57 V HA 0.836 4.935 4.120 -0.035 0.000 0.305 57 V C -0.529 175.558 176.094 -0.011 0.000 1.257 57 V CA -0.488 61.771 62.300 -0.068 0.000 1.057 57 V CB 1.751 33.523 31.823 -0.085 0.000 1.075 57 V HN 0.077 nan 8.190 nan 0.000 0.443 58 T N -2.466 112.083 114.554 -0.010 0.000 2.865 58 T HA 0.692 5.021 4.350 -0.035 0.000 0.294 58 T C -2.441 172.271 174.700 0.020 0.000 1.119 58 T CA -1.658 60.448 62.100 0.010 0.000 1.007 58 T CB 1.745 70.605 68.868 -0.014 0.000 1.225 58 T HN 0.464 nan 8.240 nan 0.000 0.515 59 P HA -0.071 nan 4.420 nan 0.000 0.216 59 P C 1.471 178.772 177.300 0.001 0.000 1.150 59 P CA 1.012 64.126 63.100 0.024 0.000 0.837 59 P CB 0.130 31.841 31.700 0.018 0.000 0.786 60 E N -0.461 119.735 120.200 -0.006 0.000 2.106 60 E HA -0.117 4.211 4.350 -0.035 0.000 0.192 60 E C 2.146 178.734 176.600 -0.019 0.000 0.984 60 E CA 1.625 58.018 56.400 -0.013 0.000 0.806 60 E CB -0.870 28.823 29.700 -0.013 0.000 0.750 60 E HN 0.332 nan 8.360 nan 0.000 0.458 61 S N 0.540 116.226 115.700 -0.023 0.000 2.402 61 S HA -0.065 4.384 4.470 -0.035 0.000 0.229 61 S C 2.207 176.785 174.600 -0.038 0.000 1.021 61 S CA 0.594 58.776 58.200 -0.030 0.000 0.974 61 S CB -0.465 62.715 63.200 -0.033 0.000 0.800 61 S HN 0.155 nan 8.310 nan 0.000 0.484 62 L N 1.257 122.456 121.223 -0.041 0.000 2.056 62 L HA -0.008 4.311 4.340 -0.035 0.000 0.207 62 L C 2.907 179.748 176.870 -0.049 0.000 1.078 62 L CA 1.662 56.467 54.840 -0.058 0.000 0.749 62 L CB -0.481 41.538 42.059 -0.066 0.000 0.901 62 L HN 0.367 nan 8.230 nan 0.000 0.433 63 K N 0.563 120.944 120.400 -0.033 0.000 2.057 63 K HA -0.200 4.099 4.320 -0.035 0.000 0.207 63 K C 2.106 178.686 176.600 -0.033 0.000 1.049 63 K CA 1.442 57.712 56.287 -0.028 0.000 0.931 63 K CB -0.088 32.401 32.500 -0.018 0.000 0.714 63 K HN 0.265 nan 8.250 nan 0.000 0.440 64 A N 0.890 123.690 122.820 -0.034 0.000 1.969 64 A HA -0.043 4.256 4.320 -0.035 0.000 0.218 64 A C 2.278 179.831 177.584 -0.051 0.000 1.169 64 A CA 1.647 53.662 52.037 -0.036 0.000 0.635 64 A CB -0.632 18.349 19.000 -0.031 0.000 0.810 64 A HN 0.490 nan 8.150 nan 0.000 0.445 65 A N -0.032 122.752 122.820 -0.061 0.000 1.898 65 A HA 0.190 4.489 4.320 -0.035 0.000 0.216 65 A C 2.494 180.014 177.584 -0.106 0.000 1.181 65 A CA 1.922 53.907 52.037 -0.087 0.000 0.620 65 A CB -0.980 17.966 19.000 -0.090 0.000 0.819 65 A HN 1.010 nan 8.150 nan 0.000 0.442 66 A N -0.025 122.745 122.820 -0.084 0.000 1.902 66 A HA 0.125 4.424 4.320 -0.035 0.000 0.217 66 A C 2.505 180.056 177.584 -0.055 0.000 1.181 66 A CA 2.177 54.172 52.037 -0.071 0.000 0.623 66 A CB -1.028 17.945 19.000 -0.045 0.000 0.818 66 A HN 1.063 nan 8.150 nan 0.000 0.443 67 A N -0.172 122.621 122.820 -0.045 0.000 1.902 67 A HA 0.151 4.449 4.320 -0.035 0.000 0.217 67 A C 2.513 180.071 177.584 -0.044 0.000 1.181 67 A CA 2.135 54.152 52.037 -0.034 0.000 0.623 67 A CB -1.031 17.953 19.000 -0.027 0.000 0.818 67 A HN 1.072 nan 8.150 nan 0.000 0.443 68 A N -0.155 122.626 122.820 -0.065 0.000 1.877 68 A HA -0.075 4.224 4.320 -0.035 0.000 0.216 68 A C 2.171 179.689 177.584 -0.109 0.000 1.186 68 A CA 1.549 53.538 52.037 -0.080 0.000 0.620 68 A CB -0.657 18.287 19.000 -0.093 0.000 0.822 68 A HN 0.479 nan 8.150 nan 0.000 0.443 69 L N -0.382 120.740 121.223 -0.168 0.000 2.083 69 L HA -0.167 4.151 4.340 -0.035 0.000 0.209 69 L C 2.775 179.634 176.870 -0.018 0.000 1.083 69 L CA 1.463 56.156 54.840 -0.246 0.000 0.752 69 L CB -0.458 41.358 42.059 -0.404 0.000 0.899 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 S N -0.128 115.575 115.700 0.006 0.000 2.419 70 S HA -0.099 4.350 4.470 -0.035 0.000 0.233 70 S C 1.892 176.514 174.600 0.037 0.000 1.016 70 S CA 1.132 59.358 58.200 0.045 0.000 0.974 70 S CB -0.152 63.061 63.200 0.022 0.000 0.786 70 S HN 0.497 nan 8.310 nan 0.000 0.492 71 A N 0.117 122.944 122.820 0.011 0.000 2.251 71 A HA 0.523 4.821 4.320 -0.035 0.000 0.209 71 A C 1.590 179.186 177.584 0.020 0.000 1.187 71 A CA 0.676 52.719 52.037 0.011 0.000 0.823 71 A CB -0.627 18.370 19.000 -0.005 0.000 0.846 71 A HN 0.800 nan 8.150 nan 0.000 0.486 72 G N -0.375 108.446 108.800 0.036 0.000 2.143 72 G HA2 -0.242 3.697 3.960 -0.035 0.000 0.249 72 G HA3 -0.242 3.697 3.960 -0.035 0.000 0.249 72 G C 0.005 174.909 174.900 0.007 0.000 0.981 72 G CA 0.337 45.475 45.100 0.063 0.000 0.665 72 G HN 0.515 nan 8.290 nan 0.000 0.528 73 D N 0.818 121.191 120.400 -0.044 0.000 2.564 73 D HA 0.481 5.100 4.640 -0.035 0.000 0.226 73 D C 1.703 177.935 176.300 -0.113 0.000 1.149 73 D CA -0.097 53.869 54.000 -0.057 0.000 0.994 73 D CB 0.598 41.370 40.800 -0.046 0.000 1.029 73 D HN 0.061 nan 8.370 nan 0.000 0.517 74 V N 3.389 123.229 119.914 -0.123 0.000 2.427 74 V HA -0.192 3.907 4.120 -0.035 0.000 0.248 74 V C 2.537 178.560 176.094 -0.118 0.000 1.051 74 V CA 1.387 63.574 62.300 -0.189 0.000 1.048 74 V CB -0.377 31.360 31.823 -0.143 0.000 0.666 74 V HN 0.469 nan 8.190 nan 0.000 0.456 75 K N 0.624 120.985 120.400 -0.064 0.000 2.063 75 K HA -0.273 4.026 4.320 -0.035 0.000 0.208 75 K C 2.302 178.875 176.600 -0.044 0.000 1.048 75 K CA 2.024 58.287 56.287 -0.040 0.000 0.928 75 K CB -0.169 32.318 32.500 -0.021 0.000 0.713 75 K HN 0.408 nan 8.250 nan 0.000 0.442 76 K N 0.052 120.421 120.400 -0.053 0.000 2.057 76 K HA -0.131 4.168 4.320 -0.035 0.000 0.207 76 K C 1.981 178.543 176.600 -0.062 0.000 1.049 76 K CA 1.224 57.482 56.287 -0.049 0.000 0.931 76 K CB -0.195 32.277 32.500 -0.047 0.000 0.714 76 K HN 0.230 nan 8.250 nan 0.000 0.440 77 A N 1.415 124.175 122.820 -0.101 0.000 1.883 77 A HA -0.158 4.141 4.320 -0.035 0.000 0.217 77 A C 2.125 179.661 177.584 -0.080 0.000 1.186 77 A CA 1.465 53.430 52.037 -0.119 0.000 0.624 77 A CB -0.716 18.157 19.000 -0.211 0.000 0.822 77 A HN 0.344 nan 8.150 nan 0.000 0.444 78 L N 0.498 121.678 121.223 -0.072 0.000 2.079 78 L HA -0.195 4.124 4.340 -0.035 0.000 0.210 78 L C 2.884 179.761 176.870 0.011 0.000 1.081 78 L CA 1.585 56.408 54.840 -0.028 0.000 0.752 78 L CB -0.417 41.631 42.059 -0.018 0.000 0.896 78 L HN 0.627 nan 8.230 nan 0.000 0.433 79 S N -0.546 115.153 115.700 -0.002 0.000 2.507 79 S HA -0.065 4.384 4.470 -0.035 0.000 0.235 79 S C 1.559 176.170 174.600 0.018 0.000 0.988 79 S CA 0.585 58.792 58.200 0.011 0.000 0.944 79 S CB -0.345 62.853 63.200 -0.003 0.000 0.762 79 S HN 0.440 nan 8.310 nan 0.000 0.526 80 L N 0.912 122.144 121.223 0.015 0.000 2.628 80 L HA 0.332 4.651 4.340 -0.035 0.000 0.229 80 L C 0.840 177.738 176.870 0.047 0.000 1.137 80 L CA -0.052 54.794 54.840 0.010 0.000 0.909 80 L CB -0.065 41.984 42.059 -0.018 0.000 1.137 80 L HN 0.425 nan 8.230 nan 0.000 0.470 81 H N -0.313 118.749 119.070 -0.013 0.000 2.489 81 H HA 0.322 4.869 4.556 -0.015 0.000 0.343 81 H C 0.576 175.934 175.328 0.051 0.000 1.086 81 H CA 0.009 56.067 56.048 0.017 0.000 1.198 81 H CB 2.172 31.927 29.762 -0.011 0.000 1.490 81 H HN 0.030 nan 8.280 nan 0.000 0.504 82 A N 3.513 126.314 122.820 -0.032 0.000 1.940 82 A HA -0.201 4.097 4.320 -0.035 0.000 0.219 82 A C 2.421 180.137 177.584 0.219 0.000 1.176 82 A CA 2.124 54.214 52.037 0.087 0.000 0.631 82 A CB -0.501 18.524 19.000 0.042 0.000 0.814 82 A HN 0.666 nan 8.150 nan 0.000 0.446 83 S N -0.626 115.342 115.700 0.447 0.000 2.371 83 S HA -0.134 4.314 4.470 -0.035 0.000 0.224 83 S C 2.149 176.852 174.600 0.172 0.000 1.029 83 S CA 2.150 60.527 58.200 0.296 0.000 0.978 83 S CB -0.696 62.669 63.200 0.275 0.000 0.833 83 S HN 0.792 nan 8.310 nan 0.000 0.466 84 T N -0.371 114.289 114.554 0.177 0.000 2.904 84 T HA 0.049 4.378 4.350 -0.035 0.000 0.267 84 T C 1.809 176.555 174.700 0.076 0.000 1.059 84 T CA 1.207 63.360 62.100 0.089 0.000 1.137 84 T CB -0.373 68.523 68.868 0.047 0.000 0.879 84 T HN 0.430 nan 8.240 nan 0.000 0.467 85 K N 1.359 121.814 120.400 0.091 0.000 2.057 85 K HA -0.146 4.152 4.320 -0.035 0.000 0.207 85 K C 2.314 178.935 176.600 0.036 0.000 1.049 85 K CA 1.527 57.846 56.287 0.053 0.000 0.931 85 K CB -0.149 32.380 32.500 0.049 0.000 0.714 85 K HN 0.480 nan 8.250 nan 0.000 0.440 86 E N -0.073 120.154 120.200 0.044 0.000 2.160 86 E HA -0.223 4.106 4.350 -0.035 0.000 0.195 86 E C 2.059 178.655 176.600 -0.006 0.000 0.991 86 E CA 1.098 57.510 56.400 0.020 0.000 0.810 86 E CB -0.022 29.697 29.700 0.031 0.000 0.742 86 E HN 0.236 nan 8.360 nan 0.000 0.466 87 R N 0.494 120.991 120.500 -0.005 0.000 2.240 87 R HA 0.022 4.340 4.340 -0.035 0.000 0.203 87 R C 2.145 178.434 176.300 -0.018 0.000 1.011 87 R CA 0.115 56.193 56.100 -0.036 0.000 1.007 87 R CB 0.074 30.356 30.300 -0.031 0.000 0.911 87 R HN 0.160 nan 8.270 nan 0.000 0.468 88 L N 0.231 121.455 121.223 0.003 0.000 2.042 88 L HA -0.184 4.135 4.340 -0.035 0.000 0.210 88 L C 2.480 179.350 176.870 -0.001 0.000 1.076 88 L CA 1.559 56.405 54.840 0.010 0.000 0.749 88 L CB -0.491 41.574 42.059 0.011 0.000 0.893 88 L HN 0.318 nan 8.230 nan 0.000 0.432 89 A N -0.905 121.908 122.820 -0.012 0.000 2.019 89 A HA -0.157 4.142 4.320 -0.035 0.000 0.219 89 A C 1.686 179.256 177.584 -0.024 0.000 1.164 89 A CA 1.483 53.511 52.037 -0.017 0.000 0.644 89 A CB -0.146 18.841 19.000 -0.021 0.000 0.805 89 A HN 0.451 nan 8.150 nan 0.000 0.449 90 E N -1.113 119.064 120.200 -0.039 0.000 2.734 90 E HA 0.142 4.470 4.350 -0.035 0.000 0.211 90 E C 0.969 177.536 176.600 -0.055 0.000 0.991 90 E CA -0.346 56.022 56.400 -0.055 0.000 1.065 90 E CB 0.265 29.912 29.700 -0.088 0.000 1.047 90 E HN 0.423 nan 8.360 nan 0.000 0.470 91 L N 1.714 122.927 121.223 -0.015 0.000 2.012 91 L HA -0.187 4.132 4.340 -0.035 0.000 0.210 91 L C 1.564 178.483 176.870 0.083 0.000 1.073 91 L CA 2.023 56.882 54.840 0.032 0.000 0.748 91 L CB -0.104 42.011 42.059 0.093 0.000 0.891 91 L HN -0.030 nan 8.230 nan 0.000 0.431 92 D N -1.533 118.914 120.400 0.078 0.000 2.183 92 D HA -0.120 4.498 4.640 -0.035 0.000 0.203 92 D C 2.024 178.360 176.300 0.060 0.000 0.969 92 D CA 1.569 55.629 54.000 0.100 0.000 0.842 92 D CB 0.003 40.848 40.800 0.075 0.000 0.957 92 D HN 0.403 nan 8.370 nan 0.000 0.484 93 T N 1.532 116.091 114.554 0.009 0.000 2.746 93 T HA -0.155 4.174 4.350 -0.035 0.000 0.267 93 T C 1.968 176.645 174.700 -0.039 0.000 1.039 93 T CA 0.580 62.672 62.100 -0.014 0.000 1.142 93 T CB -0.276 68.562 68.868 -0.050 0.000 0.866 93 T HN 0.061 nan 8.240 nan 0.000 0.444 94 L N 0.155 121.303 121.223 -0.125 0.000 1.994 94 L HA -0.055 4.264 4.340 -0.035 0.000 0.208 94 L C 2.110 178.820 176.870 -0.267 0.000 1.071 94 L CA 1.766 56.455 54.840 -0.251 0.000 0.745 94 L CB -0.803 40.985 42.059 -0.451 0.000 0.892 94 L HN 0.304 nan 8.230 nan 0.000 0.431 95 Y N -0.321 119.903 120.300 -0.127 0.000 2.293 95 Y HA -0.195 4.330 4.550 -0.041 0.000 0.291 95 Y C 2.345 178.087 175.900 -0.264 0.000 1.137 95 Y CA 0.945 58.828 58.100 -0.361 0.000 1.202 95 Y CB -0.309 37.971 38.460 -0.300 0.000 0.990 95 Y HN 0.286 nan 8.280 nan 0.000 0.537 96 D N -0.143 120.308 120.400 0.084 0.000 2.123 96 D HA -0.216 4.403 4.640 -0.035 0.000 0.196 96 D C 1.862 178.234 176.300 0.120 0.000 0.992 96 D CA 1.258 55.331 54.000 0.123 0.000 0.833 96 D CB -0.654 40.213 40.800 0.111 0.000 0.954 96 D HN 0.294 nan 8.370 nan 0.000 0.455 97 F N 1.196 121.112 119.950 -0.057 0.000 2.102 97 F HA -0.090 4.415 4.527 -0.037 0.000 0.298 97 F C 2.131 177.911 175.800 -0.033 0.000 1.105 97 F CA 1.123 59.093 58.000 -0.050 0.000 1.239 97 F CB -0.274 38.669 39.000 -0.095 0.000 0.991 97 F HN -0.125 nan 8.300 nan 0.000 0.474 98 I N -0.765 119.711 120.570 -0.156 0.000 2.315 98 I HA -0.281 3.868 4.170 -0.035 0.000 0.248 98 I C 1.660 177.790 176.117 0.022 0.000 1.117 98 I CA 1.339 62.515 61.300 -0.207 0.000 1.404 98 I CB -0.522 37.353 38.000 -0.209 0.000 1.071 98 I HN 0.075 nan 8.210 nan 0.000 0.419 99 F N 0.214 120.205 119.950 0.068 0.000 2.660 99 F HA 0.042 4.547 4.527 -0.036 0.000 0.302 99 F C 2.481 178.293 175.800 0.020 0.000 1.103 99 F CA -0.182 57.855 58.000 0.061 0.000 1.340 99 F CB -0.066 38.997 39.000 0.104 0.000 1.048 99 F HN 0.092 nan 8.300 nan 0.000 0.551 100 S N 1.036 116.812 115.700 0.127 0.000 2.370 100 S HA -0.263 4.186 4.470 -0.035 0.000 0.226 100 S C 2.161 176.799 174.600 0.064 0.000 1.033 100 S CA 1.175 59.420 58.200 0.076 0.000 1.011 100 S CB -0.456 62.752 63.200 0.012 0.000 0.852 100 S HN 0.304 nan 8.310 nan 0.000 0.457 101 A N 0.893 123.742 122.820 0.047 0.000 1.970 101 A HA 0.317 4.616 4.320 -0.035 0.000 0.216 101 A C 1.009 178.620 177.584 0.045 0.000 1.170 101 A CA 0.844 52.904 52.037 0.037 0.000 0.645 101 A CB -0.185 18.829 19.000 0.023 0.000 0.816 101 A HN 0.715 nan 8.150 nan 0.000 0.447 102 E N -1.574 118.665 120.200 0.064 0.000 2.422 102 E HA 0.287 4.615 4.350 -0.035 0.000 0.289 102 E C -1.607 174.997 176.600 0.006 0.000 0.985 102 E CA -0.460 55.958 56.400 0.030 0.000 0.812 102 E CB 1.257 30.967 29.700 0.017 0.000 1.226 102 E HN 0.060 nan 8.360 nan 0.000 0.419 103 T N 5.293 119.795 114.554 -0.087 0.000 2.749 103 T HA 0.347 4.676 4.350 -0.035 0.000 0.295 103 T C -2.240 172.284 174.700 -0.293 0.000 0.936 103 T CA -0.990 60.915 62.100 -0.325 0.000 1.060 103 T CB 0.818 69.514 68.868 -0.286 0.000 0.904 103 T HN 0.277 nan 8.240 nan 0.000 0.500 104 P HA 0.219 nan 4.420 nan 0.000 0.275 104 P C 0.649 177.863 177.300 -0.143 0.000 1.228 104 P CA -0.559 62.438 63.100 -0.172 0.000 0.786 104 P CB 1.396 33.032 31.700 -0.106 0.000 0.927 105 R N 1.875 122.335 120.500 -0.067 0.000 2.073 105 R HA -0.013 4.306 4.340 -0.035 0.000 0.229 105 R C 0.830 177.129 176.300 -0.003 0.000 1.120 105 R CA 0.903 56.983 56.100 -0.035 0.000 0.967 105 R CB 0.203 30.492 30.300 -0.019 0.000 0.862 105 R HN 0.445 nan 8.270 nan 0.000 0.436 106 R N 0.418 120.920 120.500 0.004 0.000 2.513 106 R HA 0.335 4.653 4.340 -0.035 0.000 0.301 106 R C -1.772 174.560 176.300 0.054 0.000 0.968 106 R CA -0.513 55.606 56.100 0.031 0.000 0.872 106 R CB 2.090 32.398 30.300 0.013 0.000 1.177 106 R HN -0.055 nan 8.270 nan 0.000 0.444 107 V N 6.123 126.095 119.914 0.097 0.000 2.495 107 V HA 0.410 4.508 4.120 -0.035 0.000 0.298 107 V C -0.233 175.958 176.094 0.162 0.000 1.031 107 V CA -0.845 61.533 62.300 0.130 0.000 0.871 107 V CB 1.848 33.772 31.823 0.167 0.000 0.988 107 V HN 0.653 nan 8.190 nan 0.000 0.432 108 L N 3.819 125.139 121.223 0.162 0.000 2.264 108 L HA 0.530 4.849 4.340 -0.035 0.000 0.289 108 L C -0.496 176.472 176.870 0.164 0.000 1.044 108 L CA -0.294 54.697 54.840 0.252 0.000 0.807 108 L CB 1.207 43.407 42.059 0.236 0.000 1.192 108 L HN 0.555 nan 8.230 nan 0.000 0.425 109 D N 4.614 125.093 120.400 0.132 0.000 2.454 109 D HA 0.290 4.909 4.640 -0.035 0.000 0.225 109 D C -0.418 175.859 176.300 -0.037 0.000 1.081 109 D CA -0.415 53.587 54.000 0.003 0.000 0.864 109 D CB 0.935 41.754 40.800 0.031 0.000 1.040 109 D HN 0.127 nan 8.370 nan 0.000 0.517 110 I N 2.640 123.187 120.570 -0.038 0.000 2.325 110 I HA 0.324 4.473 4.170 -0.035 0.000 0.291 110 I C 1.008 177.090 176.117 -0.058 0.000 1.019 110 I CA -0.716 60.574 61.300 -0.018 0.000 1.302 110 I CB 0.073 38.094 38.000 0.036 0.000 1.401 110 I HN 0.624 nan 8.210 nan 0.000 0.485 111 A N 4.558 127.334 122.820 -0.072 0.000 2.546 111 A HA -0.203 4.096 4.320 -0.035 0.000 0.295 111 A C 1.452 178.991 177.584 -0.074 0.000 1.455 111 A CA 0.686 52.686 52.037 -0.061 0.000 0.730 111 A CB -2.048 16.927 19.000 -0.043 0.000 1.111 111 A HN 1.055 nan 8.150 nan 0.000 0.411 112 C N -0.980 118.285 119.300 -0.058 0.000 2.448 112 C HA 0.448 4.886 4.460 -0.035 0.000 0.280 112 C C 2.482 177.403 174.990 -0.115 0.000 1.398 112 C CA 0.567 59.555 59.018 -0.050 0.000 1.774 112 C CB -1.541 26.219 27.740 0.035 0.000 1.888 112 C HN 2.739 nan 8.230 nan 0.000 0.519 113 G N 1.551 110.257 108.800 -0.157 0.000 2.596 113 G HA2 -0.304 3.635 3.960 -0.035 0.000 0.295 113 G HA3 -0.304 3.635 3.960 -0.035 0.000 0.295 113 G C 0.249 174.958 174.900 -0.317 0.000 1.240 113 G CA 0.552 45.406 45.100 -0.411 0.000 0.985 113 G HN 0.717 nan 8.290 nan 0.000 0.555 114 L N 1.178 122.124 121.223 -0.461 0.000 2.628 114 L HA 0.195 4.514 4.340 -0.035 0.000 0.229 114 L C 2.264 179.050 176.870 -0.141 0.000 1.137 114 L CA 0.731 55.435 54.840 -0.227 0.000 0.909 114 L CB -0.224 41.745 42.059 -0.151 0.000 1.137 114 L HN 0.610 nan 8.230 nan 0.000 0.470 115 N N 1.376 120.008 118.700 -0.113 0.000 2.205 115 N HA -0.149 4.569 4.740 -0.035 0.000 0.186 115 N C -0.911 174.640 175.510 0.068 0.000 1.015 115 N CA 1.349 54.414 53.050 0.025 0.000 0.862 115 N CB -0.304 38.239 38.487 0.093 0.000 0.986 115 N HN 0.096 nan 8.380 nan 0.000 0.429 116 P HA -0.123 nan 4.420 nan 0.000 0.218 116 P C 1.083 178.481 177.300 0.163 0.000 1.146 116 P CA 0.920 64.119 63.100 0.165 0.000 0.813 116 P CB -0.009 31.727 31.700 0.060 0.000 0.778 117 L N -1.293 119.930 121.223 0.001 0.000 2.083 117 L HA -0.172 4.146 4.340 -0.035 0.000 0.209 117 L C 2.432 179.288 176.870 -0.024 0.000 1.083 117 L CA 1.503 56.305 54.840 -0.064 0.000 0.752 117 L CB -1.144 40.813 42.059 -0.170 0.000 0.899 117 L HN -0.022 nan 8.230 nan 0.000 0.433 118 A N 0.169 122.992 122.820 0.005 0.000 1.930 118 A HA -0.120 4.179 4.320 -0.035 0.000 0.217 118 A C 2.248 179.764 177.584 -0.112 0.000 1.175 118 A CA 1.214 53.248 52.037 -0.006 0.000 0.627 118 A CB -0.557 18.509 19.000 0.111 0.000 0.815 118 A HN 0.363 nan 8.150 nan 0.000 0.443 119 L N -2.084 119.105 121.223 -0.057 0.000 2.093 119 L HA -0.180 4.139 4.340 -0.035 0.000 0.208 119 L C 2.565 179.398 176.870 -0.062 0.000 1.085 119 L CA 1.675 56.499 54.840 -0.028 0.000 0.755 119 L CB -0.760 41.419 42.059 0.201 0.000 0.904 119 L HN 0.584 nan 8.230 nan 0.000 0.435 120 Y N 1.427 121.505 120.300 -0.370 0.000 2.114 120 Y HA -0.290 4.239 4.550 -0.035 0.000 0.282 120 Y C 2.608 178.251 175.900 -0.428 0.000 1.165 120 Y CA 1.764 59.349 58.100 -0.858 0.000 1.148 120 Y CB -0.084 37.615 38.460 -1.268 0.000 0.972 120 Y HN 0.127 nan 8.280 nan 0.000 0.504 121 E N 0.039 120.060 120.200 -0.299 0.000 2.204 121 E HA -0.139 4.189 4.350 -0.035 0.000 0.194 121 E C 1.928 178.385 176.600 -0.238 0.000 0.989 121 E CA 0.700 56.941 56.400 -0.266 0.000 0.824 121 E CB -0.155 29.501 29.700 -0.074 0.000 0.756 121 E HN 0.438 nan 8.360 nan 0.000 0.477 122 R N -0.230 120.153 120.500 -0.194 0.000 2.313 122 R HA 0.039 4.358 4.340 -0.035 0.000 0.199 122 R C 1.114 177.331 176.300 -0.138 0.000 0.958 122 R CA 0.627 56.666 56.100 -0.101 0.000 1.047 122 R CB -0.289 30.003 30.300 -0.013 0.000 0.955 122 R HN 0.270 nan 8.270 nan 0.000 0.481 123 G N 1.316 109.958 108.800 -0.264 0.000 2.147 123 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.244 123 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.244 123 G C 0.122 174.947 174.900 -0.125 0.000 1.005 123 G CA -0.245 44.708 45.100 -0.245 0.000 0.713 123 G HN 0.152 nan 8.290 nan 0.000 0.515 124 I N 0.878 121.414 120.570 -0.056 0.000 2.533 124 I HA 0.336 4.484 4.170 -0.035 0.000 0.284 124 I C 1.815 178.091 176.117 0.265 0.000 1.109 124 I CA 0.537 61.874 61.300 0.062 0.000 1.412 124 I CB 0.509 38.578 38.000 0.115 0.000 1.396 124 I HN 0.243 nan 8.210 nan 0.000 0.543 125 A N 5.085 128.008 122.820 0.172 0.000 1.929 125 A HA -0.019 4.280 4.320 -0.035 0.000 0.216 125 A C 1.199 178.923 177.584 0.232 0.000 1.176 125 A CA 1.020 53.185 52.037 0.213 0.000 0.628 125 A CB 0.034 19.090 19.000 0.093 0.000 0.816 125 A HN 0.638 nan 8.150 nan 0.000 0.444 126 S N -1.131 114.662 115.700 0.156 0.000 2.619 126 S HA 0.574 5.023 4.470 -0.035 0.000 0.280 126 S C -1.414 173.227 174.600 0.069 0.000 1.150 126 S CA -0.480 57.746 58.200 0.044 0.000 0.978 126 S CB 1.434 64.644 63.200 0.017 0.000 1.041 126 S HN 0.328 nan 8.310 nan 0.000 0.485 127 V N 4.846 124.753 119.914 -0.012 0.000 2.760 127 V HA 0.608 4.707 4.120 -0.035 0.000 0.309 127 V C -1.185 174.919 176.094 0.017 0.000 1.077 127 V CA -0.720 61.641 62.300 0.101 0.000 0.910 127 V CB 1.918 33.905 31.823 0.273 0.000 1.008 127 V HN 0.929 nan 8.190 nan 0.000 0.424 128 W N 3.712 124.939 121.300 -0.121 0.000 2.471 128 W HA 0.775 5.420 4.660 -0.025 0.000 0.318 128 W C 0.136 176.589 176.519 -0.110 0.000 1.034 128 W CA -0.418 56.791 57.345 -0.226 0.000 1.224 128 W CB 1.730 31.081 29.460 -0.181 0.000 1.335 128 W HN 0.760 nan 8.180 nan 0.000 0.452 129 G N 3.786 112.189 108.800 -0.663 0.000 2.452 129 G HA2 0.619 4.558 3.960 -0.035 0.000 0.324 129 G HA3 0.619 4.558 3.960 -0.035 0.000 0.324 129 G C -1.230 173.008 174.900 -1.103 0.000 1.214 129 G CA -0.738 44.058 45.100 -0.507 0.000 0.947 129 G HN 0.954 nan 8.290 nan 0.000 0.478 130 C N 0.910 119.647 119.300 -0.939 0.000 2.561 130 C HA 0.955 5.394 4.460 -0.035 0.000 0.319 130 C C -0.804 173.937 174.990 -0.414 0.000 1.198 130 C CA -0.917 57.552 59.018 -0.915 0.000 1.665 130 C CB 1.907 29.156 27.740 -0.818 0.000 2.258 130 C HN 0.775 nan 8.230 nan 0.000 0.493 131 D N -0.120 120.060 120.400 -0.366 0.000 2.713 131 D HA 0.359 4.978 4.640 -0.035 0.000 0.306 131 D C -0.067 176.251 176.300 0.031 0.000 1.299 131 D CA -0.350 53.632 54.000 -0.030 0.000 0.823 131 D CB 1.675 42.591 40.800 0.192 0.000 1.353 131 D HN 0.781 nan 8.370 nan 0.000 0.447 132 I N -1.079 119.570 120.570 0.131 0.000 4.018 132 I HA 0.316 4.465 4.170 -0.035 0.000 0.337 132 I C 0.251 176.501 176.117 0.223 0.000 1.327 132 I CA -0.103 61.279 61.300 0.136 0.000 1.100 132 I CB 0.278 38.334 38.000 0.094 0.000 1.025 132 I HN 0.056 nan 8.210 nan 0.000 0.396 133 H N 2.550 121.737 119.070 0.195 0.000 2.595 133 H HA 0.308 4.858 4.556 -0.010 0.000 0.313 133 H C 0.685 176.124 175.328 0.184 0.000 1.023 133 H CA -0.389 55.761 56.048 0.169 0.000 1.218 133 H CB 1.751 31.598 29.762 0.142 0.000 1.403 133 H HN 0.164 nan 8.280 nan 0.000 0.477 134 Q N 3.336 123.399 119.800 0.437 0.000 2.291 134 Q HA -0.016 4.302 4.340 -0.035 0.000 0.206 134 Q C 1.875 177.938 176.000 0.105 0.000 0.976 134 Q CA 1.702 57.675 55.803 0.283 0.000 0.875 134 Q CB -0.310 28.556 28.738 0.214 0.000 0.927 134 Q HN 0.930 nan 8.270 nan 0.000 0.450 135 G N 0.234 109.209 108.800 0.290 0.000 2.462 135 G HA2 -0.208 3.731 3.960 -0.035 0.000 0.220 135 G HA3 -0.208 3.731 3.960 -0.035 0.000 0.220 135 G C 1.230 175.977 174.900 -0.254 0.000 1.121 135 G CA 0.915 46.000 45.100 -0.024 0.000 0.758 135 G HN 0.409 nan 8.290 nan 0.000 0.559 136 L N 0.609 121.623 121.223 -0.349 0.000 2.027 136 L HA 0.036 4.355 4.340 -0.035 0.000 0.206 136 L C 3.187 179.712 176.870 -0.576 0.000 1.074 136 L CA 1.155 55.764 54.840 -0.385 0.000 0.745 136 L CB -0.812 41.093 42.059 -0.256 0.000 0.898 136 L HN 0.279 nan 8.230 nan 0.000 0.433 137 G N -0.381 107.720 108.800 -1.165 0.000 2.422 137 G HA2 -0.248 3.690 3.960 -0.035 0.000 0.218 137 G HA3 -0.248 3.690 3.960 -0.035 0.000 0.218 137 G C 1.113 175.792 174.900 -0.368 0.000 1.146 137 G CA 0.859 45.305 45.100 -1.089 0.000 0.769 137 G HN 0.304 nan 8.290 nan 0.000 0.547 138 D N 0.066 120.304 120.400 -0.269 0.000 2.218 138 D HA -0.064 4.555 4.640 -0.035 0.000 0.204 138 D C 2.648 178.889 176.300 -0.098 0.000 0.976 138 D CA 0.435 54.366 54.000 -0.115 0.000 0.853 138 D CB -0.084 40.677 40.800 -0.065 0.000 0.939 138 D HN 0.254 nan 8.370 nan 0.000 0.481 139 V N 0.592 120.419 119.914 -0.146 0.000 2.346 139 V HA -0.118 3.981 4.120 -0.035 0.000 0.244 139 V C 2.375 178.404 176.094 -0.108 0.000 1.037 139 V CA 0.941 63.167 62.300 -0.124 0.000 1.029 139 V CB -0.143 31.588 31.823 -0.153 0.000 0.663 139 V HN 0.137 nan 8.190 nan 0.000 0.454 140 I N -0.347 120.131 120.570 -0.152 0.000 2.333 140 I HA -0.147 4.002 4.170 -0.035 0.000 0.246 140 I C 2.509 178.636 176.117 0.018 0.000 1.106 140 I CA 1.375 62.580 61.300 -0.158 0.000 1.411 140 I CB -0.658 37.067 38.000 -0.458 0.000 1.082 140 I HN 0.244 nan 8.210 nan 0.000 0.420 141 T N 1.484 116.092 114.554 0.089 0.000 2.746 141 T HA -0.080 4.248 4.350 -0.035 0.000 0.267 141 T C -0.484 174.297 174.700 0.136 0.000 1.039 141 T CA 1.578 63.796 62.100 0.196 0.000 1.142 141 T CB -1.145 67.825 68.868 0.171 0.000 0.866 141 T HN 0.217 nan 8.240 nan 0.000 0.444 142 P HA -0.016 nan 4.420 nan 0.000 0.217 142 P C 1.208 178.570 177.300 0.103 0.000 1.150 142 P CA 0.649 63.797 63.100 0.080 0.000 0.832 142 P CB -0.128 31.607 31.700 0.059 0.000 0.787 143 F N 0.984 120.913 119.950 -0.036 0.000 2.113 143 F HA -0.112 4.404 4.527 -0.018 0.000 0.297 143 F C 2.200 177.979 175.800 -0.034 0.000 1.103 143 F CA 1.497 59.451 58.000 -0.077 0.000 1.248 143 F CB -0.921 37.991 39.000 -0.146 0.000 0.999 143 F HN -0.141 nan 8.300 nan 0.000 0.475 144 A N 0.784 123.671 122.820 0.112 0.000 1.908 144 A HA -0.227 4.072 4.320 -0.035 0.000 0.218 144 A C 2.332 179.956 177.584 0.066 0.000 1.181 144 A CA 1.986 54.140 52.037 0.194 0.000 0.627 144 A CB -0.781 18.433 19.000 0.358 0.000 0.818 144 A HN 0.485 nan 8.150 nan 0.000 0.445 145 R N -0.791 119.739 120.500 0.049 0.000 2.075 145 R HA -0.134 4.185 4.340 -0.035 0.000 0.232 145 R C 2.319 178.603 176.300 -0.027 0.000 1.126 145 R CA 1.416 57.531 56.100 0.024 0.000 0.963 145 R CB -0.332 29.989 30.300 0.034 0.000 0.858 145 R HN 0.815 nan 8.270 nan 0.000 0.435 146 E N 0.962 121.114 120.200 -0.080 0.000 2.118 146 E HA -0.187 4.141 4.350 -0.035 0.000 0.195 146 E C 0.992 177.496 176.600 -0.159 0.000 0.992 146 E CA 1.171 57.502 56.400 -0.115 0.000 0.804 146 E CB 0.274 29.891 29.700 -0.140 0.000 0.741 146 E HN 0.018 nan 8.360 nan 0.000 0.458 147 K N 0.618 120.866 120.400 -0.255 0.000 2.404 147 K HA 0.013 4.311 4.320 -0.035 0.000 0.194 147 K C -0.284 176.320 176.600 0.007 0.000 1.023 147 K CA 0.334 56.496 56.287 -0.208 0.000 1.094 147 K CB 0.322 32.521 32.500 -0.501 0.000 0.841 147 K HN 0.141 nan 8.250 nan 0.000 0.523 148 D N -0.002 120.420 120.400 0.036 0.000 2.772 148 D HA -0.216 4.403 4.640 -0.035 0.000 0.233 148 D C -0.712 175.711 176.300 0.205 0.000 1.143 148 D CA 0.758 54.813 54.000 0.091 0.000 0.700 148 D CB -1.320 39.519 40.800 0.065 0.000 1.076 148 D HN 0.318 nan 8.370 nan 0.000 0.430 149 W N 1.668 122.979 121.300 0.018 0.000 2.433 149 W HA 0.397 5.031 4.660 -0.043 0.000 0.315 149 W C 0.051 176.647 176.519 0.128 0.000 1.087 149 W CA -1.249 56.156 57.345 0.100 0.000 1.205 149 W CB 0.832 30.376 29.460 0.139 0.000 1.288 149 W HN -0.165 nan 8.180 nan 0.000 0.504 150 D N 5.882 126.186 120.400 -0.160 0.000 2.545 150 D HA 0.018 4.636 4.640 -0.035 0.000 0.227 150 D C -1.213 174.746 176.300 -0.568 0.000 1.150 150 D CA 0.052 53.896 54.000 -0.261 0.000 1.046 150 D CB -1.034 39.703 40.800 -0.105 0.000 1.098 150 D HN 0.131 nan 8.370 nan 0.000 0.502 151 F N 1.929 121.394 119.950 -0.808 0.000 2.458 151 F HA 0.498 5.008 4.527 -0.029 0.000 0.336 151 F C -0.517 175.097 175.800 -0.310 0.000 1.114 151 F CA -0.750 56.782 58.000 -0.780 0.000 0.987 151 F CB 1.917 40.209 39.000 -1.179 0.000 1.130 151 F HN -0.023 nan 8.300 nan 0.000 0.458 152 T N 6.501 120.366 114.554 -1.149 0.000 2.861 152 T HA 0.532 4.861 4.350 -0.035 0.000 0.287 152 T C -1.690 172.278 174.700 -1.220 0.000 1.003 152 T CA -0.411 61.191 62.100 -0.830 0.000 0.977 152 T CB 0.636 69.359 68.868 -0.242 0.000 0.996 152 T HN 0.503 nan 8.240 nan 0.000 0.448 153 F N 3.971 123.392 119.950 -0.881 0.000 2.469 153 F HA 0.773 5.284 4.527 -0.027 0.000 0.332 153 F C -0.453 175.107 175.800 -0.399 0.000 1.103 153 F CA -0.777 56.855 58.000 -0.613 0.000 0.979 153 F CB 1.371 40.270 39.000 -0.167 0.000 1.137 153 F HN 0.766 nan 8.300 nan 0.000 0.463 154 A N 6.204 128.283 122.820 -1.234 0.000 2.318 154 A HA 0.601 4.900 4.320 -0.035 0.000 0.317 154 A C -1.716 175.202 177.584 -1.111 0.000 1.159 154 A CA -0.724 50.822 52.037 -0.819 0.000 0.799 154 A CB 1.043 19.818 19.000 -0.375 0.000 1.194 154 A HN 0.800 nan 8.150 nan 0.000 0.479 155 L N 2.328 123.218 121.223 -0.555 0.000 2.385 155 L HA 0.401 4.720 4.340 -0.035 0.000 0.285 155 L C 0.117 176.893 176.870 -0.158 0.000 1.125 155 L CA 0.849 55.535 54.840 -0.257 0.000 0.890 155 L CB -0.096 41.989 42.059 0.043 0.000 1.251 155 L HN 0.768 nan 8.230 nan 0.000 0.445 156 Q N 3.032 122.728 119.800 -0.173 0.000 2.268 156 Q HA 0.227 4.546 4.340 -0.035 0.000 0.266 156 Q C -1.660 174.316 176.000 -0.039 0.000 1.006 156 Q CA -0.698 55.060 55.803 -0.075 0.000 0.824 156 Q CB 1.638 30.351 28.738 -0.042 0.000 1.306 156 Q HN 0.528 nan 8.270 nan 0.000 0.424 157 D N 3.478 123.878 120.400 -0.000 0.000 2.313 157 D HA 0.090 4.709 4.640 -0.035 0.000 0.239 157 D C 1.102 177.418 176.300 0.028 0.000 1.142 157 D CA -0.175 53.835 54.000 0.017 0.000 0.847 157 D CB 1.806 42.620 40.800 0.023 0.000 1.082 157 D HN 0.499 nan 8.370 nan 0.000 0.480 158 V N 2.736 122.671 119.914 0.034 0.000 3.141 158 V HA -0.066 4.033 4.120 -0.035 0.000 0.265 158 V C 1.835 177.958 176.094 0.047 0.000 1.126 158 V CA 0.837 63.166 62.300 0.049 0.000 1.141 158 V CB -0.683 31.174 31.823 0.057 0.000 0.743 158 V HN 0.530 nan 8.190 nan 0.000 0.492 159 L N -1.077 120.171 121.223 0.042 0.000 2.492 159 L HA 0.055 4.374 4.340 -0.035 0.000 0.223 159 L C 2.357 179.248 176.870 0.035 0.000 1.132 159 L CA 0.617 55.482 54.840 0.042 0.000 0.850 159 L CB -0.374 41.710 42.059 0.041 0.000 0.966 159 L HN 0.382 nan 8.230 nan 0.000 0.454 160 C N -0.310 119.008 119.300 0.031 0.000 2.524 160 C HA 0.481 4.920 4.460 -0.035 0.000 0.284 160 C C 1.217 176.222 174.990 0.025 0.000 1.346 160 C CA 0.004 59.037 59.018 0.025 0.000 1.739 160 C CB -0.109 27.643 27.740 0.021 0.000 2.119 160 C HN 0.471 nan 8.230 nan 0.000 0.501 161 A N 0.947 123.785 122.820 0.030 0.000 2.517 161 A HA 0.675 4.973 4.320 -0.035 0.000 0.297 161 A C -2.924 174.684 177.584 0.040 0.000 1.050 161 A CA -0.898 51.156 52.037 0.029 0.000 0.694 161 A CB 0.791 19.806 19.000 0.024 0.000 1.277 161 A HN 0.118 nan 8.150 nan 0.000 0.400 162 P HA 0.366 nan 4.420 nan 0.000 0.274 162 P C -2.726 174.596 177.300 0.037 0.000 1.231 162 P CA -1.243 61.880 63.100 0.039 0.000 0.790 162 P CB -0.303 31.412 31.700 0.025 0.000 0.951 163 P HA 0.037 nan 4.420 nan 0.000 0.263 163 P C 0.380 177.596 177.300 -0.142 0.000 1.195 163 P CA 0.443 63.553 63.100 0.017 0.000 0.762 163 P CB 0.100 31.863 31.700 0.105 0.000 0.799 164 A N 3.288 125.956 122.820 -0.254 0.000 2.169 164 A HA 0.033 4.332 4.320 -0.035 0.000 0.210 164 A C 0.942 178.319 177.584 -0.345 0.000 1.168 164 A CA 0.461 52.356 52.037 -0.237 0.000 0.813 164 A CB -0.267 18.625 19.000 -0.179 0.000 0.861 164 A HN 0.396 nan 8.150 nan 0.000 0.481 165 E N -0.030 119.800 120.200 -0.616 0.000 2.397 165 E HA 0.547 4.875 4.350 -0.035 0.000 0.254 165 E C -0.063 176.316 176.600 -0.368 0.000 1.231 165 E CA 0.314 56.334 56.400 -0.633 0.000 0.954 165 E CB 0.718 29.716 29.700 -1.170 0.000 1.024 165 E HN 0.329 nan 8.360 nan 0.000 0.481 166 A N -0.390 122.267 122.820 -0.272 0.000 2.413 166 A HA 0.822 5.121 4.320 -0.035 0.000 0.307 166 A C -0.087 177.434 177.584 -0.106 0.000 1.087 166 A CA 0.140 52.087 52.037 -0.150 0.000 0.750 166 A CB 2.037 20.968 19.000 -0.115 0.000 1.296 166 A HN 0.527 nan 8.150 nan 0.000 0.423 167 G N -0.802 107.968 108.800 -0.050 0.000 2.548 167 G HA2 0.474 4.413 3.960 -0.035 0.000 0.301 167 G HA3 0.474 4.413 3.960 -0.035 0.000 0.301 167 G C -0.693 174.211 174.900 0.007 0.000 1.349 167 G CA -0.225 44.867 45.100 -0.014 0.000 0.792 167 G HN 0.411 nan 8.290 nan 0.000 0.481 168 D N -1.167 119.245 120.400 0.020 0.000 2.249 168 D HA 0.079 4.698 4.640 -0.035 0.000 0.205 168 D C 0.276 176.610 176.300 0.057 0.000 0.962 168 D CA 1.018 55.035 54.000 0.028 0.000 0.860 168 D CB 0.788 41.596 40.800 0.014 0.000 0.955 168 D HN 0.117 nan 8.370 nan 0.000 0.505 169 L N -0.165 121.104 121.223 0.076 0.000 2.513 169 L HA 0.542 4.861 4.340 -0.035 0.000 0.261 169 L C -1.866 175.070 176.870 0.109 0.000 0.945 169 L CA -0.788 54.119 54.840 0.112 0.000 0.848 169 L CB 2.060 44.216 42.059 0.160 0.000 1.334 169 L HN -0.166 nan 8.230 nan 0.000 0.407 170 A N 5.282 128.164 122.820 0.103 0.000 2.317 170 A HA 0.815 5.114 4.320 -0.035 0.000 0.327 170 A C -1.223 176.382 177.584 0.035 0.000 1.178 170 A CA -0.561 51.522 52.037 0.078 0.000 0.817 170 A CB 0.747 19.795 19.000 0.080 0.000 1.189 170 A HN 0.707 nan 8.150 nan 0.000 0.489 171 L N 2.308 123.491 121.223 -0.067 0.000 2.295 171 L HA 0.516 4.834 4.340 -0.035 0.000 0.285 171 L C -1.101 175.601 176.870 -0.279 0.000 1.035 171 L CA -0.415 54.234 54.840 -0.319 0.000 0.806 171 L CB 1.336 42.962 42.059 -0.722 0.000 1.214 171 L HN 0.586 nan 8.230 nan 0.000 0.426 172 I N 3.447 123.912 120.570 -0.176 0.000 2.698 172 I HA 0.294 4.442 4.170 -0.035 0.000 0.276 172 I C -0.589 175.565 176.117 0.062 0.000 1.166 172 I CA 0.221 61.481 61.300 -0.067 0.000 1.101 172 I CB 0.232 38.215 38.000 -0.029 0.000 1.305 172 I HN 0.316 nan 8.210 nan 0.000 0.526 173 F N 4.118 123.996 119.950 -0.119 0.000 2.415 173 F HA 0.365 4.866 4.527 -0.043 0.000 0.348 173 F C 0.963 176.662 175.800 -0.170 0.000 1.119 173 F CA -1.226 56.679 58.000 -0.159 0.000 1.069 173 F CB 1.171 40.111 39.000 -0.100 0.000 1.124 173 F HN 0.325 nan 8.300 nan 0.000 0.472 174 K N 2.038 122.400 120.400 -0.062 0.000 3.071 174 K HA -0.245 4.054 4.320 -0.035 0.000 0.265 174 K C 0.089 176.650 176.600 -0.066 0.000 1.060 174 K CA 0.187 56.425 56.287 -0.081 0.000 0.767 174 K CB -1.071 31.433 32.500 0.006 0.000 1.241 174 K HN 0.509 nan 8.250 nan 0.000 0.486 175 L N -1.176 119.980 121.223 -0.112 0.000 2.663 175 L HA 0.226 4.545 4.340 -0.035 0.000 0.218 175 L C 1.473 178.307 176.870 -0.061 0.000 1.043 175 L CA 0.454 55.258 54.840 -0.059 0.000 0.876 175 L CB 0.161 42.197 42.059 -0.037 0.000 1.263 175 L HN 0.243 nan 8.230 nan 0.000 0.486 176 L N 0.706 121.867 121.223 -0.103 0.000 2.042 176 L HA -0.139 4.180 4.340 -0.035 0.000 0.210 176 L C -0.365 176.474 176.870 -0.051 0.000 1.076 176 L CA 1.549 56.399 54.840 0.017 0.000 0.749 176 L CB -1.936 40.239 42.059 0.192 0.000 0.893 176 L HN 0.258 nan 8.230 nan 0.000 0.432 177 P HA -0.173 nan 4.420 nan 0.000 0.216 177 P C 1.752 179.003 177.300 -0.082 0.000 1.153 177 P CA 1.206 64.178 63.100 -0.212 0.000 0.848 177 P CB -0.058 31.463 31.700 -0.299 0.000 0.787 178 L N -3.371 117.835 121.223 -0.028 0.000 2.156 178 L HA -0.038 4.281 4.340 -0.035 0.000 0.208 178 L C 2.124 179.008 176.870 0.022 0.000 1.095 178 L CA 1.745 56.597 54.840 0.020 0.000 0.770 178 L CB -1.863 40.233 42.059 0.061 0.000 0.914 178 L HN -0.143 nan 8.230 nan 0.000 0.439 179 L N -0.347 120.889 121.223 0.022 0.000 2.027 179 L HA -0.131 4.188 4.340 -0.035 0.000 0.206 179 L C 2.776 179.672 176.870 0.044 0.000 1.074 179 L CA 1.469 56.334 54.840 0.043 0.000 0.745 179 L CB -0.557 41.540 42.059 0.063 0.000 0.898 179 L HN 0.351 nan 8.230 nan 0.000 0.433 180 E N 0.579 120.792 120.200 0.021 0.000 2.110 180 E HA -0.191 4.138 4.350 -0.035 0.000 0.193 180 E C 2.274 178.876 176.600 0.003 0.000 0.988 180 E CA 1.278 57.691 56.400 0.021 0.000 0.804 180 E CB 0.034 29.679 29.700 -0.092 0.000 0.745 180 E HN 0.197 nan 8.360 nan 0.000 0.458 181 R N -0.148 120.342 120.500 -0.016 0.000 2.120 181 R HA -0.112 4.206 4.340 -0.035 0.000 0.234 181 R C 2.229 178.540 176.300 0.018 0.000 1.123 181 R CA 1.469 57.568 56.100 -0.001 0.000 0.975 181 R CB -0.124 30.180 30.300 0.006 0.000 0.866 181 R HN 0.291 nan 8.270 nan 0.000 0.446 182 E N 0.089 120.305 120.200 0.027 0.000 2.250 182 E HA -0.056 4.273 4.350 -0.035 0.000 0.192 182 E C 0.208 176.830 176.600 0.037 0.000 0.986 182 E CA 0.354 56.773 56.400 0.033 0.000 0.849 182 E CB 0.562 30.285 29.700 0.038 0.000 0.797 182 E HN 0.055 nan 8.360 nan 0.000 0.482 183 Q N 0.194 120.021 119.800 0.046 0.000 2.406 183 Q HA 0.387 4.706 4.340 -0.035 0.000 0.244 183 Q C -1.658 174.385 176.000 0.070 0.000 0.884 183 Q CA -0.492 55.343 55.803 0.053 0.000 0.813 183 Q CB 1.478 30.248 28.738 0.053 0.000 1.368 183 Q HN 0.190 nan 8.270 nan 0.000 0.439 184 A N 1.805 124.668 122.820 0.071 0.000 2.540 184 A HA 0.465 4.764 4.320 -0.035 0.000 0.239 184 A C 1.310 178.960 177.584 0.111 0.000 1.061 184 A CA 1.281 53.376 52.037 0.096 0.000 0.758 184 A CB -0.331 18.720 19.000 0.084 0.000 0.991 184 A HN 1.555 nan 8.150 nan 0.000 0.502 185 G N 1.127 110.021 108.800 0.156 0.000 2.225 185 G HA2 -0.299 3.640 3.960 -0.035 0.000 0.254 185 G HA3 -0.299 3.640 3.960 -0.035 0.000 0.254 185 G C 1.395 176.380 174.900 0.142 0.000 0.988 185 G CA 1.227 46.415 45.100 0.147 0.000 0.625 185 G HN 2.087 nan 8.290 nan 0.000 0.527 186 S N 0.278 116.060 115.700 0.138 0.000 2.428 186 S HA 0.403 4.852 4.470 -0.035 0.000 0.230 186 S C 2.567 177.254 174.600 0.146 0.000 1.014 186 S CA 1.498 59.769 58.200 0.119 0.000 0.957 186 S CB -0.266 62.991 63.200 0.094 0.000 0.784 186 S HN 1.714 nan 8.310 nan 0.000 0.499 187 A N 2.538 125.488 122.820 0.216 0.000 1.873 187 A HA 0.085 4.384 4.320 -0.035 0.000 0.215 187 A C 2.351 180.062 177.584 0.211 0.000 1.186 187 A CA 1.693 53.890 52.037 0.266 0.000 0.616 187 A CB -0.627 18.669 19.000 0.492 0.000 0.823 187 A HN 0.495 nan 8.150 nan 0.000 0.442 188 M N -0.404 119.305 119.600 0.181 0.000 2.254 188 M HA 0.003 4.462 4.480 -0.035 0.000 0.265 188 M C 2.454 178.806 176.300 0.086 0.000 1.066 188 M CA 1.303 56.643 55.300 0.066 0.000 1.123 188 M CB -1.556 31.037 32.600 -0.012 0.000 1.388 188 M HN 0.481 nan 8.290 nan 0.000 0.425 189 A N 0.529 123.409 122.820 0.100 0.000 1.933 189 A HA -0.162 4.136 4.320 -0.035 0.000 0.218 189 A C 2.239 179.880 177.584 0.096 0.000 1.175 189 A CA 1.403 53.496 52.037 0.094 0.000 0.628 189 A CB -0.909 18.141 19.000 0.082 0.000 0.814 189 A HN 0.428 nan 8.150 nan 0.000 0.444 190 L N -0.071 121.209 121.223 0.095 0.000 2.012 190 L HA -0.141 4.177 4.340 -0.035 0.000 0.210 190 L C 2.274 179.199 176.870 0.092 0.000 1.073 190 L CA 1.817 56.710 54.840 0.088 0.000 0.748 190 L CB -0.516 41.594 42.059 0.086 0.000 0.891 190 L HN 0.408 nan 8.230 nan 0.000 0.431 191 L N -0.907 120.362 121.223 0.076 0.000 2.042 191 L HA -0.256 4.063 4.340 -0.035 0.000 0.210 191 L C 2.647 179.667 176.870 0.249 0.000 1.076 191 L CA 1.558 56.427 54.840 0.049 0.000 0.749 191 L CB -0.699 41.230 42.059 -0.217 0.000 0.893 191 L HN 0.428 nan 8.230 nan 0.000 0.432 192 Q N -0.437 119.529 119.800 0.277 0.000 2.291 192 Q HA -0.157 4.162 4.340 -0.035 0.000 0.206 192 Q C 2.309 178.408 176.000 0.165 0.000 0.976 192 Q CA 1.641 57.626 55.803 0.303 0.000 0.875 192 Q CB -0.060 28.799 28.738 0.200 0.000 0.927 192 Q HN 0.594 nan 8.270 nan 0.000 0.450 193 S N -0.406 115.368 115.700 0.124 0.000 2.527 193 S HA 0.063 4.512 4.470 -0.035 0.000 0.222 193 S C 0.733 175.369 174.600 0.060 0.000 0.985 193 S CA -0.203 58.040 58.200 0.073 0.000 0.921 193 S CB -0.038 63.196 63.200 0.057 0.000 0.772 193 S HN 0.156 nan 8.310 nan 0.000 0.529 194 L N 2.918 124.198 121.223 0.094 0.000 2.367 194 L HA 0.309 4.627 4.340 -0.035 0.000 0.275 194 L C -0.040 176.861 176.870 0.051 0.000 1.129 194 L CA -0.516 54.366 54.840 0.070 0.000 0.839 194 L CB 0.281 42.399 42.059 0.099 0.000 1.133 194 L HN 0.174 nan 8.230 nan 0.000 0.453 195 N N 2.819 121.519 118.700 0.001 0.000 3.303 195 N HA 0.096 4.815 4.740 -0.035 0.000 0.304 195 N C -0.260 175.247 175.510 -0.005 0.000 1.302 195 N CA -0.030 53.010 53.050 -0.017 0.000 1.213 195 N CB 0.313 38.763 38.487 -0.062 0.000 1.481 195 N HN 0.664 nan 8.380 nan 0.000 0.546 196 T N -3.240 111.335 114.554 0.035 0.000 2.909 196 T HA 0.420 4.749 4.350 -0.035 0.000 0.299 196 T C -2.222 172.519 174.700 0.068 0.000 1.073 196 T CA -1.459 60.670 62.100 0.047 0.000 0.999 196 T CB 3.172 72.080 68.868 0.067 0.000 1.098 196 T HN -0.139 nan 8.240 nan 0.000 0.477 197 P HA 0.168 nan 4.420 nan 0.000 0.231 197 P C 0.138 177.497 177.300 0.099 0.000 1.168 197 P CA 0.215 63.351 63.100 0.060 0.000 0.779 197 P CB 0.472 32.195 31.700 0.038 0.000 0.844 198 R N -1.006 119.562 120.500 0.114 0.000 2.808 198 R HA 0.697 5.015 4.340 -0.035 0.000 0.272 198 R C -0.702 175.687 176.300 0.149 0.000 0.995 198 R CA -0.804 55.380 56.100 0.139 0.000 0.917 198 R CB 1.694 32.064 30.300 0.117 0.000 1.217 198 R HN -0.115 nan 8.270 nan 0.000 0.471 199 M N 0.676 120.373 119.600 0.163 0.000 2.531 199 M HA 0.547 5.006 4.480 -0.035 0.000 0.286 199 M C -1.359 175.041 176.300 0.166 0.000 1.232 199 M CA -0.472 54.917 55.300 0.148 0.000 0.877 199 M CB 2.467 35.143 32.600 0.127 0.000 1.726 199 M HN 0.680 nan 8.290 nan 0.000 0.463 200 A N 1.491 124.414 122.820 0.172 0.000 2.319 200 A HA 0.851 5.150 4.320 -0.035 0.000 0.310 200 A C -1.249 176.483 177.584 0.247 0.000 1.152 200 A CA -0.715 51.466 52.037 0.240 0.000 0.783 200 A CB 0.837 20.031 19.000 0.323 0.000 1.184 200 A HN 0.623 nan 8.150 nan 0.000 0.474 201 V N 2.621 122.637 119.914 0.170 0.000 2.495 201 V HA 0.726 4.824 4.120 -0.035 0.000 0.298 201 V C 0.308 176.334 176.094 -0.113 0.000 1.031 201 V CA -0.178 62.111 62.300 -0.019 0.000 0.871 201 V CB 1.639 33.328 31.823 -0.223 0.000 0.988 201 V HN 1.105 nan 8.190 nan 0.000 0.432 202 S N 4.334 119.878 115.700 -0.259 0.000 2.568 202 S HA 0.888 5.337 4.470 -0.035 0.000 0.293 202 S C -1.244 172.969 174.600 -0.645 0.000 1.089 202 S CA -0.579 57.408 58.200 -0.355 0.000 0.945 202 S CB 1.900 64.835 63.200 -0.442 0.000 1.077 202 S HN 0.323 nan 8.310 nan 0.000 0.485 203 F N 0.533 120.421 119.950 -0.103 0.000 2.576 203 F HA 0.621 5.128 4.527 -0.034 0.000 0.313 203 F C -2.583 173.189 175.800 -0.047 0.000 1.078 203 F CA -2.310 55.619 58.000 -0.119 0.000 0.921 203 F CB 2.040 41.004 39.000 -0.060 0.000 1.232 203 F HN 0.364 nan 8.300 nan 0.000 0.459 204 P HA 0.215 nan 4.420 nan 0.000 0.269 204 P C -0.561 176.867 177.300 0.213 0.000 1.209 204 P CA 0.023 63.216 63.100 0.155 0.000 0.776 204 P CB 1.066 32.868 31.700 0.170 0.000 0.876 205 T N 0.216 114.836 114.554 0.111 0.000 2.885 205 T HA 0.659 4.988 4.350 -0.035 0.000 0.322 205 T C -0.464 174.253 174.700 0.029 0.000 1.387 205 T CA -0.442 61.708 62.100 0.083 0.000 1.041 205 T CB 0.788 69.695 68.868 0.066 0.000 1.287 205 T HN 0.445 nan 8.240 nan 0.000 0.491 219 Y N 1.396 121.660 120.300 -0.061 0.000 2.224 219 Y HA -0.140 4.389 4.550 -0.035 0.000 0.289 219 Y C 2.540 178.330 175.900 -0.183 0.000 1.146 219 Y CA 1.446 59.418 58.100 -0.213 0.000 1.182 219 Y CB 0.141 38.292 38.460 -0.515 0.000 0.983 219 Y HN 0.202 nan 8.280 nan 0.000 0.524 220 A N 0.469 123.338 122.820 0.082 0.000 1.877 220 A HA -0.211 4.088 4.320 -0.035 0.000 0.216 220 A C 2.419 180.112 177.584 0.182 0.000 1.186 220 A CA 1.907 54.061 52.037 0.195 0.000 0.620 220 A CB -1.251 17.868 19.000 0.197 0.000 0.822 220 A HN 0.429 nan 8.150 nan 0.000 0.443 221 A N -1.562 121.339 122.820 0.134 0.000 1.902 221 A HA -0.166 4.133 4.320 -0.035 0.000 0.217 221 A C 2.011 179.667 177.584 0.120 0.000 1.181 221 A CA 1.663 53.763 52.037 0.105 0.000 0.623 221 A CB -0.993 18.056 19.000 0.082 0.000 0.818 221 A HN 0.901 nan 8.150 nan 0.000 0.443 222 W N -0.325 120.983 121.300 0.013 0.000 2.335 222 W HA -0.218 4.422 4.660 -0.034 0.000 0.311 222 W C 1.837 178.378 176.519 0.037 0.000 1.213 222 W CA 2.041 59.406 57.345 0.034 0.000 1.274 222 W CB -0.562 28.947 29.460 0.081 0.000 1.148 222 W HN 0.326 nan 8.180 nan 0.000 0.498 223 F N 1.607 121.438 119.950 -0.197 0.000 2.113 223 F HA -0.121 4.386 4.527 -0.033 0.000 0.297 223 F C 2.260 177.788 175.800 -0.452 0.000 1.103 223 F CA 2.537 60.235 58.000 -0.503 0.000 1.248 223 F CB -0.722 38.068 39.000 -0.351 0.000 0.999 223 F HN -0.063 nan 8.300 nan 0.000 0.475 224 E N -0.468 119.597 120.200 -0.225 0.000 2.150 224 E HA -0.119 4.210 4.350 -0.035 0.000 0.193 224 E C 2.389 178.837 176.600 -0.253 0.000 0.985 224 E CA 0.919 57.186 56.400 -0.221 0.000 0.814 224 E CB -0.600 29.109 29.700 0.014 0.000 0.752 224 E HN 0.555 nan 8.360 nan 0.000 0.466 225 G N 0.260 108.922 108.800 -0.231 0.000 2.511 225 G HA2 -0.097 3.842 3.960 -0.035 0.000 0.217 225 G HA3 -0.097 3.842 3.960 -0.035 0.000 0.217 225 G C 1.343 176.071 174.900 -0.287 0.000 1.133 225 G CA 0.584 45.564 45.100 -0.199 0.000 0.792 225 G HN 0.350 nan 8.290 nan 0.000 0.539 226 G N -0.319 108.187 108.800 -0.489 0.000 2.939 226 G HA2 0.287 4.225 3.960 -0.035 0.000 0.216 226 G HA3 0.287 4.225 3.960 -0.035 0.000 0.216 226 G C 0.376 174.975 174.900 -0.501 0.000 1.125 226 G CA -0.341 44.448 45.100 -0.517 0.000 0.766 226 G HN 0.305 nan 8.290 nan 0.000 0.541 227 L N 2.592 123.443 121.223 -0.621 0.000 2.534 227 L HA 0.347 4.666 4.340 -0.035 0.000 0.271 227 L C -1.985 174.753 176.870 -0.220 0.000 1.178 227 L CA -1.713 52.782 54.840 -0.575 0.000 0.907 227 L CB 0.381 41.967 42.059 -0.788 0.000 1.164 227 L HN -0.122 nan 8.230 nan 0.000 0.482 228 P HA 0.066 nan 4.420 nan 0.000 0.268 228 P C 0.074 177.432 177.300 0.097 0.000 1.208 228 P CA 0.196 63.340 63.100 0.073 0.000 0.777 228 P CB 0.668 32.480 31.700 0.188 0.000 0.875 229 A N 2.765 125.591 122.820 0.010 0.000 2.070 229 A HA -0.179 4.120 4.320 -0.035 0.000 0.220 229 A C 1.648 179.204 177.584 -0.047 0.000 1.159 229 A CA 1.336 53.363 52.037 -0.017 0.000 0.656 229 A CB -0.855 18.127 19.000 -0.031 0.000 0.800 229 A HN 0.694 nan 8.150 nan 0.000 0.453 230 E N -0.823 119.300 120.200 -0.127 0.000 2.482 230 E HA -0.014 4.315 4.350 -0.035 0.000 0.196 230 E C -0.511 175.854 176.600 -0.392 0.000 1.047 230 E CA 0.034 56.266 56.400 -0.281 0.000 0.869 230 E CB -0.306 29.155 29.700 -0.398 0.000 0.836 230 E HN 0.542 nan 8.360 nan 0.000 0.520 231 F N 1.387 121.314 119.950 -0.039 0.000 2.458 231 F HA 0.384 4.890 4.527 -0.034 0.000 0.330 231 F C 0.514 176.300 175.800 -0.023 0.000 1.082 231 F CA -1.053 56.932 58.000 -0.025 0.000 0.995 231 F CB 1.628 40.604 39.000 -0.040 0.000 1.170 231 F HN -0.160 nan 8.300 nan 0.000 0.478 232 E N 2.925 123.249 120.200 0.207 0.000 2.210 232 E HA 0.451 4.779 4.350 -0.035 0.000 0.266 232 E C -1.255 175.447 176.600 0.170 0.000 0.883 232 E CA -0.672 55.811 56.400 0.137 0.000 0.761 232 E CB 1.378 31.133 29.700 0.093 0.000 1.156 232 E HN 0.585 nan 8.360 nan 0.000 0.412 233 I N 4.689 125.356 120.570 0.161 0.000 2.379 233 I HA 0.036 4.185 4.170 -0.035 0.000 0.290 233 I C 1.078 177.307 176.117 0.186 0.000 1.063 233 I CA 0.236 61.672 61.300 0.226 0.000 1.351 233 I CB 0.878 39.051 38.000 0.288 0.000 1.410 233 I HN 0.690 nan 8.210 nan 0.000 0.505 234 E N 3.099 123.407 120.200 0.180 0.000 2.216 234 E HA 0.031 4.359 4.350 -0.035 0.000 0.192 234 E C -0.101 176.575 176.600 0.128 0.000 0.973 234 E CA 0.498 56.974 56.400 0.127 0.000 0.851 234 E CB 0.465 30.221 29.700 0.094 0.000 0.804 234 E HN 0.567 nan 8.360 nan 0.000 0.477 235 D N -0.569 119.934 120.400 0.172 0.000 2.622 235 D HA 0.255 4.874 4.640 -0.035 0.000 0.255 235 D C -1.664 174.793 176.300 0.261 0.000 1.246 235 D CA -0.525 53.595 54.000 0.202 0.000 0.795 235 D CB 1.719 42.618 40.800 0.165 0.000 1.369 235 D HN -0.156 nan 8.370 nan 0.000 0.425 236 K N 1.757 122.280 120.400 0.204 0.000 2.565 236 K HA 0.527 4.825 4.320 -0.035 0.000 0.251 236 K C -1.732 174.796 176.600 -0.121 0.000 0.956 236 K CA -0.684 55.567 56.287 -0.060 0.000 0.809 236 K CB 1.648 34.055 32.500 -0.154 0.000 1.267 236 K HN 0.393 nan 8.250 nan 0.000 0.438 237 K N 1.890 122.100 120.400 -0.317 0.000 2.546 237 K HA 0.312 4.611 4.320 -0.035 0.000 0.264 237 K C -1.544 174.806 176.600 -0.416 0.000 0.937 237 K CA -0.575 55.450 56.287 -0.436 0.000 0.833 237 K CB 2.262 34.256 32.500 -0.843 0.000 1.378 237 K HN 0.538 nan 8.250 nan 0.000 0.432 238 T N 3.682 118.053 114.554 -0.306 0.000 2.743 238 T HA 0.469 4.798 4.350 -0.035 0.000 0.293 238 T C -0.313 174.227 174.700 -0.266 0.000 0.945 238 T CA -0.251 61.703 62.100 -0.243 0.000 1.030 238 T CB 0.023 68.799 68.868 -0.153 0.000 0.912 238 T HN 0.319 nan 8.240 nan 0.000 0.483 239 I N 3.022 123.429 120.570 -0.272 0.000 2.439 239 I HA 0.491 4.639 4.170 -0.035 0.000 0.285 239 I C 1.074 177.078 176.117 -0.189 0.000 1.021 239 I CA -0.494 60.655 61.300 -0.251 0.000 1.091 239 I CB 1.409 39.216 38.000 -0.322 0.000 1.242 239 I HN 0.871 nan 8.210 nan 0.000 0.439 240 G N 5.021 113.738 108.800 -0.139 0.000 2.591 240 G HA2 -0.337 3.602 3.960 -0.035 0.000 0.298 240 G HA3 -0.337 3.602 3.960 -0.035 0.000 0.298 240 G C 0.559 175.404 174.900 -0.091 0.000 1.195 240 G CA 0.622 45.660 45.100 -0.104 0.000 0.989 240 G HN 0.741 nan 8.290 nan 0.000 0.551 241 T N -1.240 113.266 114.554 -0.079 0.000 3.258 241 T HA 0.604 4.933 4.350 -0.035 0.000 0.263 241 T C 0.199 174.864 174.700 -0.057 0.000 0.983 241 T CA 0.790 62.859 62.100 -0.052 0.000 0.907 241 T CB 0.454 69.306 68.868 -0.025 0.000 1.096 241 T HN 0.617 nan 8.240 nan 0.000 0.556 242 E N 0.948 121.083 120.200 -0.108 0.000 2.222 242 E HA 0.535 4.864 4.350 -0.035 0.000 0.267 242 E C -1.523 175.000 176.600 -0.129 0.000 0.884 242 E CA -1.105 55.220 56.400 -0.125 0.000 0.764 242 E CB 2.196 31.750 29.700 -0.243 0.000 1.169 242 E HN 0.158 nan 8.360 nan 0.000 0.413 243 L N 4.317 125.513 121.223 -0.045 0.000 2.264 243 L HA 0.459 4.778 4.340 -0.035 0.000 0.289 243 L C -1.443 175.382 176.870 -0.075 0.000 1.044 243 L CA -0.122 54.681 54.840 -0.062 0.000 0.807 243 L CB 0.535 42.638 42.059 0.073 0.000 1.192 243 L HN 0.422 nan 8.230 nan 0.000 0.425 244 I N 5.827 126.269 120.570 -0.212 0.000 2.433 244 I HA 0.387 4.536 4.170 -0.035 0.000 0.292 244 I C -1.072 174.985 176.117 -0.101 0.000 1.001 244 I CA -0.221 61.011 61.300 -0.113 0.000 1.119 244 I CB 1.575 39.514 38.000 -0.103 0.000 1.289 244 I HN 0.410 nan 8.210 nan 0.000 0.438 245 Y N 5.686 126.044 120.300 0.096 0.000 2.377 245 Y HA 0.620 5.148 4.550 -0.037 0.000 0.339 245 Y C -0.355 175.655 175.900 0.183 0.000 1.011 245 Y CA -0.754 57.447 58.100 0.168 0.000 1.093 245 Y CB 1.489 40.029 38.460 0.134 0.000 1.201 245 Y HN 0.275 nan 8.280 nan 0.000 0.455 246 L N 6.094 127.515 121.223 0.329 0.000 2.272 246 L HA 0.594 4.913 4.340 -0.035 0.000 0.289 246 L C -0.339 176.675 176.870 0.240 0.000 1.032 246 L CA -0.652 54.311 54.840 0.206 0.000 0.810 246 L CB 0.668 42.748 42.059 0.036 0.000 1.205 246 L HN 0.583 nan 8.230 nan 0.000 0.422 247 I N 0.465 121.175 120.570 0.233 0.000 2.846 247 I HA 0.651 4.799 4.170 -0.035 0.000 0.307 247 I C -0.950 175.301 176.117 0.223 0.000 1.053 247 I CA -0.874 60.572 61.300 0.243 0.000 1.050 247 I CB 2.366 40.519 38.000 0.255 0.000 1.239 247 I HN 0.545 nan 8.210 nan 0.000 0.439 248 K N 3.854 124.393 120.400 0.231 0.000 2.324 248 K HA 0.429 4.728 4.320 -0.035 0.000 0.253 248 K C -1.318 175.410 176.600 0.213 0.000 0.932 248 K CA -0.810 55.590 56.287 0.190 0.000 0.799 248 K CB 2.203 34.773 32.500 0.116 0.000 1.154 248 K HN 0.783 nan 8.250 nan 0.000 0.425 249 K N 3.510 123.996 120.400 0.143 0.000 2.234 249 K HA 0.213 4.511 4.320 -0.035 0.000 0.277 249 K C -0.644 175.893 176.600 -0.104 0.000 1.038 249 K CA -0.555 55.693 56.287 -0.066 0.000 0.888 249 K CB 0.681 33.123 32.500 -0.097 0.000 1.091 249 K HN 0.561 nan 8.250 nan 0.000 0.467 250 N N 0.000 118.600 118.700 -0.166 0.000 1.763 250 N HA 0.000 4.719 4.740 -0.035 0.000 0.220 250 N CA 0.000 52.980 53.050 -0.116 0.000 0.885 250 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 250 N HN 0.000 nan 8.380 nan 0.000 0.667