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 1zyk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGT GGDGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKSS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 N N 3.588 122.292 118.700 0.007 0.000 2.424 2 N HA 0.322 5.060 4.740 -0.003 0.000 0.271 2 N C 0.595 176.114 175.510 0.014 0.000 0.985 2 N CA -0.258 52.797 53.050 0.009 0.000 0.921 2 N CB 1.405 39.897 38.487 0.009 0.000 1.149 2 N HN 0.764 nan 8.380 nan 0.000 0.492 3 I N 4.162 124.741 120.570 0.015 0.000 2.286 3 I HA -0.182 3.986 4.170 -0.003 0.000 0.248 3 I C 2.100 178.231 176.117 0.023 0.000 1.115 3 I CA 1.122 62.434 61.300 0.022 0.000 1.392 3 I CB -0.364 37.649 38.000 0.022 0.000 1.065 3 I HN 0.670 nan 8.210 nan 0.000 0.418 4 N N 0.547 119.257 118.700 0.018 0.000 2.058 4 N HA -0.245 4.493 4.740 -0.003 0.000 0.191 4 N C 1.749 177.269 175.510 0.017 0.000 1.037 4 N CA 1.941 55.001 53.050 0.017 0.000 0.848 4 N CB 0.000 38.495 38.487 0.013 0.000 1.021 4 N HN 0.375 nan 8.380 nan 0.000 0.422 5 E N 0.971 121.180 120.200 0.016 0.000 2.077 5 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 5 E C 2.136 178.748 176.600 0.019 0.000 0.989 5 E CA 0.630 57.039 56.400 0.015 0.000 0.800 5 E CB -0.210 29.498 29.700 0.013 0.000 0.746 5 E HN 0.385 nan 8.360 nan 0.000 0.452 6 I N 0.534 121.118 120.570 0.023 0.000 2.087 6 I HA -0.271 3.897 4.170 -0.003 0.000 0.240 6 I C 2.334 178.470 176.117 0.032 0.000 1.054 6 I CA 1.160 62.478 61.300 0.031 0.000 1.311 6 I CB -1.075 36.949 38.000 0.039 0.000 1.024 6 I HN 0.218 nan 8.210 nan 0.000 0.402 7 L N 1.137 122.378 121.223 0.031 0.000 1.989 7 L HA -0.223 4.116 4.340 -0.003 0.000 0.211 7 L C 2.529 179.412 176.870 0.022 0.000 1.071 7 L CA 1.996 56.853 54.840 0.029 0.000 0.749 7 L CB -0.812 41.264 42.059 0.028 0.000 0.890 7 L HN 0.142 nan 8.230 nan 0.000 0.431 8 K N -0.538 119.873 120.400 0.018 0.000 2.063 8 K HA -0.263 4.055 4.320 -0.003 0.000 0.208 8 K C 2.232 178.840 176.600 0.013 0.000 1.048 8 K CA 1.894 58.189 56.287 0.014 0.000 0.928 8 K CB -0.250 32.258 32.500 0.012 0.000 0.713 8 K HN 0.329 nan 8.250 nan 0.000 0.442 9 K N 1.169 121.578 120.400 0.015 0.000 2.097 9 K HA -0.106 4.212 4.320 -0.003 0.000 0.206 9 K C 1.973 178.581 176.600 0.013 0.000 1.049 9 K CA 0.949 57.244 56.287 0.014 0.000 0.933 9 K CB 0.052 32.563 32.500 0.018 0.000 0.717 9 K HN 0.064 nan 8.250 nan 0.000 0.442 10 L N 0.742 121.975 121.223 0.016 0.000 2.131 10 L HA -0.114 4.224 4.340 -0.003 0.000 0.206 10 L C 2.210 179.085 176.870 0.007 0.000 1.087 10 L CA 0.301 55.149 54.840 0.012 0.000 0.767 10 L CB -0.271 41.798 42.059 0.017 0.000 0.917 10 L HN 0.185 nan 8.230 nan 0.000 0.441 11 I N 0.245 120.821 120.570 0.010 0.000 2.361 11 I HA -0.241 3.927 4.170 -0.003 0.000 0.251 11 I C 1.655 177.774 176.117 0.004 0.000 1.133 11 I CA 1.340 62.644 61.300 0.007 0.000 1.413 11 I CB -1.033 36.972 38.000 0.009 0.000 1.073 11 I HN 0.375 nan 8.210 nan 0.000 0.424 12 N N 1.582 120.285 118.700 0.005 0.000 2.461 12 N HA -0.045 4.693 4.740 -0.003 0.000 0.188 12 N C 0.092 175.602 175.510 0.001 0.000 1.134 12 N CA 0.120 53.172 53.050 0.003 0.000 0.878 12 N CB 0.078 38.568 38.487 0.004 0.000 0.972 12 N HN 0.351 nan 8.380 nan 0.000 0.456 13 K N -0.197 120.203 120.400 -0.000 0.000 3.125 13 K HA -0.110 4.208 4.320 -0.003 0.000 0.268 13 K C -0.851 175.747 176.600 -0.003 0.000 1.078 13 K CA 0.253 56.538 56.287 -0.004 0.000 0.775 13 K CB -1.907 30.588 32.500 -0.007 0.000 1.253 13 K HN -0.002 nan 8.250 nan 0.000 0.486 14 S N 1.366 117.067 115.700 0.002 0.000 2.437 14 S HA 0.209 4.677 4.470 -0.003 0.000 0.305 14 S C -0.122 174.482 174.600 0.006 0.000 1.109 14 S CA -0.969 57.233 58.200 0.004 0.000 1.099 14 S CB 1.153 64.357 63.200 0.007 0.000 1.004 14 S HN 0.097 nan 8.310 nan 0.000 0.475 15 D N 2.444 122.847 120.400 0.006 0.000 2.414 15 D HA 0.189 4.827 4.640 -0.003 0.000 0.242 15 D C 0.379 176.691 176.300 0.019 0.000 1.129 15 D CA 0.141 54.147 54.000 0.009 0.000 0.885 15 D CB 0.533 41.337 40.800 0.008 0.000 1.198 15 D HN 0.333 nan 8.370 nan 0.000 0.437 16 L N 1.364 122.605 121.223 0.029 0.000 2.454 16 L HA 0.218 4.556 4.340 -0.003 0.000 0.256 16 L C 1.124 178.017 176.870 0.039 0.000 1.136 16 L CA -0.840 54.023 54.840 0.039 0.000 0.804 16 L CB 0.463 42.559 42.059 0.061 0.000 1.181 16 L HN 0.152 nan 8.230 nan 0.000 0.469 17 E N 0.419 120.641 120.200 0.037 0.000 2.318 17 E HA 0.203 4.551 4.350 -0.003 0.000 0.265 17 E C 1.137 177.762 176.600 0.042 0.000 1.069 17 E CA -0.340 56.080 56.400 0.034 0.000 0.893 17 E CB 1.471 31.186 29.700 0.025 0.000 1.076 17 E HN 0.446 nan 8.360 nan 0.000 0.414 18 I N 1.151 121.745 120.570 0.041 0.000 2.151 18 I HA -0.392 3.776 4.170 -0.003 0.000 0.243 18 I C 1.529 177.666 176.117 0.033 0.000 1.080 18 I CA 1.570 62.897 61.300 0.045 0.000 1.339 18 I CB -0.359 37.664 38.000 0.038 0.000 1.039 18 I HN 0.434 nan 8.210 nan 0.000 0.409 19 N N 0.278 118.990 118.700 0.020 0.000 2.244 19 N HA -0.152 4.586 4.740 -0.003 0.000 0.183 19 N C 1.727 177.239 175.510 0.004 0.000 1.016 19 N CA 0.885 53.939 53.050 0.007 0.000 0.866 19 N CB -0.036 38.453 38.487 0.004 0.000 0.980 19 N HN 0.381 nan 8.380 nan 0.000 0.430 20 E N 0.528 120.738 120.200 0.016 0.000 2.017 20 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 20 E C 2.089 178.701 176.600 0.019 0.000 0.997 20 E CA 1.110 57.521 56.400 0.018 0.000 0.804 20 E CB -0.166 29.553 29.700 0.031 0.000 0.757 20 E HN 0.400 nan 8.360 nan 0.000 0.448 21 A N 1.396 124.249 122.820 0.054 0.000 1.917 21 A HA -0.305 4.013 4.320 -0.003 0.000 0.219 21 A C 2.053 179.594 177.584 -0.072 0.000 1.182 21 A CA 2.016 54.113 52.037 0.101 0.000 0.633 21 A CB -0.609 18.520 19.000 0.215 0.000 0.819 21 A HN 0.327 nan 8.150 nan 0.000 0.448 22 E N -0.678 119.486 120.200 -0.060 0.000 2.077 22 E HA -0.210 4.139 4.350 -0.003 0.000 0.193 22 E C 1.876 178.388 176.600 -0.147 0.000 0.989 22 E CA 1.214 57.540 56.400 -0.124 0.000 0.800 22 E CB -0.077 29.592 29.700 -0.052 0.000 0.746 22 E HN 0.522 nan 8.360 nan 0.000 0.452 23 E N 0.606 120.754 120.200 -0.088 0.000 2.077 23 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 23 E C 2.163 178.705 176.600 -0.096 0.000 0.989 23 E CA 0.598 56.955 56.400 -0.073 0.000 0.800 23 E CB -0.387 29.291 29.700 -0.037 0.000 0.746 23 E HN 0.281 nan 8.360 nan 0.000 0.452 24 L N 1.042 122.201 121.223 -0.106 0.000 1.989 24 L HA -0.127 4.211 4.340 -0.003 0.000 0.211 24 L C 2.232 178.969 176.870 -0.222 0.000 1.071 24 L CA 2.416 57.196 54.840 -0.100 0.000 0.749 24 L CB -0.940 41.106 42.059 -0.022 0.000 0.890 24 L HN 0.052 nan 8.230 nan 0.000 0.431 25 A N -0.585 121.903 122.820 -0.552 0.000 1.908 25 A HA -0.277 4.041 4.320 -0.003 0.000 0.218 25 A C 2.364 179.779 177.584 -0.280 0.000 1.181 25 A CA 2.238 53.812 52.037 -0.772 0.000 0.627 25 A CB -0.647 17.545 19.000 -1.347 0.000 0.818 25 A HN 0.559 nan 8.150 nan 0.000 0.445 26 K N -0.574 119.705 120.400 -0.202 0.000 2.063 26 K HA -0.106 4.212 4.320 -0.003 0.000 0.208 26 K C 2.338 178.903 176.600 -0.057 0.000 1.048 26 K CA 1.204 57.434 56.287 -0.095 0.000 0.928 26 K CB -0.332 32.124 32.500 -0.074 0.000 0.713 26 K HN 0.467 nan 8.250 nan 0.000 0.442 27 A N 1.323 124.108 122.820 -0.058 0.000 1.898 27 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 27 A C 2.102 179.682 177.584 -0.007 0.000 1.181 27 A CA 1.245 53.266 52.037 -0.026 0.000 0.620 27 A CB -0.532 18.456 19.000 -0.019 0.000 0.819 27 A HN 0.170 nan 8.150 nan 0.000 0.442 28 I N -0.332 120.239 120.570 0.002 0.000 2.142 28 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 28 I C 2.200 178.341 176.117 0.039 0.000 1.078 28 I CA 1.513 62.845 61.300 0.053 0.000 1.343 28 I CB -0.354 37.733 38.000 0.144 0.000 1.046 28 I HN 0.272 nan 8.210 nan 0.000 0.405 29 I N 0.236 120.827 120.570 0.037 0.000 2.454 29 I HA -0.226 3.942 4.170 -0.003 0.000 0.254 29 I C 2.367 178.480 176.117 -0.006 0.000 1.156 29 I CA 1.156 62.465 61.300 0.014 0.000 1.433 29 I CB -0.373 37.652 38.000 0.041 0.000 1.082 29 I HN 0.124 nan 8.210 nan 0.000 0.432 30 R N 0.739 121.235 120.500 -0.006 0.000 2.276 30 R HA 0.081 4.419 4.340 -0.003 0.000 0.203 30 R C 1.348 177.642 176.300 -0.011 0.000 1.017 30 R CA 0.674 56.767 56.100 -0.011 0.000 1.010 30 R CB 0.048 30.341 30.300 -0.012 0.000 0.900 30 R HN 0.467 nan 8.270 nan 0.000 0.469 31 G N 1.311 110.106 108.800 -0.008 0.000 2.137 31 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.237 31 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.237 31 G C 0.179 175.078 174.900 -0.003 0.000 1.002 31 G CA 0.247 45.342 45.100 -0.008 0.000 0.702 31 G HN 0.466 nan 8.290 nan 0.000 0.515 32 E N -0.847 119.352 120.200 -0.000 0.000 2.463 32 E HA 0.333 4.681 4.350 -0.003 0.000 0.193 32 E C 0.362 176.966 176.600 0.007 0.000 1.041 32 E CA 0.094 56.495 56.400 0.001 0.000 0.879 32 E CB 0.997 30.696 29.700 -0.003 0.000 0.997 32 E HN 0.353 nan 8.360 nan 0.000 0.478 33 V N 2.298 122.220 119.914 0.013 0.000 2.540 33 V HA 0.266 4.384 4.120 -0.003 0.000 0.302 33 V C -2.322 173.784 176.094 0.021 0.000 1.035 33 V CA -2.341 59.972 62.300 0.021 0.000 0.873 33 V CB 1.663 33.506 31.823 0.035 0.000 0.992 33 V HN -0.023 nan 8.190 nan 0.000 0.428 34 P HA 0.132 nan 4.420 nan 0.000 0.266 34 P C 0.883 178.197 177.300 0.022 0.000 1.195 34 P CA 0.025 63.135 63.100 0.017 0.000 0.768 34 P CB 0.646 32.355 31.700 0.015 0.000 0.838 35 E N 1.504 121.715 120.200 0.018 0.000 2.130 35 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 35 E C 1.669 178.284 176.600 0.026 0.000 0.998 35 E CA 1.194 57.606 56.400 0.021 0.000 0.806 35 E CB -0.334 29.373 29.700 0.012 0.000 0.738 35 E HN 0.487 nan 8.360 nan 0.000 0.459 36 I N 0.837 121.420 120.570 0.022 0.000 2.264 36 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 36 I C 2.316 178.451 176.117 0.029 0.000 1.111 36 I CA 1.079 62.393 61.300 0.023 0.000 1.382 36 I CB -0.105 37.905 38.000 0.018 0.000 1.060 36 I HN 0.114 nan 8.210 nan 0.000 0.418 37 L N -0.704 120.539 121.223 0.032 0.000 2.131 37 L HA -0.110 4.228 4.340 -0.003 0.000 0.206 37 L C 2.486 179.389 176.870 0.056 0.000 1.087 37 L CA 0.534 55.397 54.840 0.040 0.000 0.767 37 L CB -0.352 41.729 42.059 0.036 0.000 0.917 37 L HN 0.037 nan 8.230 nan 0.000 0.441 38 V N -0.899 119.053 119.914 0.063 0.000 2.343 38 V HA -0.304 3.814 4.120 -0.003 0.000 0.247 38 V C 2.705 178.856 176.094 0.095 0.000 1.051 38 V CA 2.055 64.412 62.300 0.094 0.000 1.036 38 V CB -0.303 31.575 31.823 0.091 0.000 0.654 38 V HN 0.463 nan 8.190 nan 0.000 0.451 39 S N -0.186 115.554 115.700 0.067 0.000 2.356 39 S HA -0.194 4.274 4.470 -0.003 0.000 0.223 39 S C 2.142 176.773 174.600 0.052 0.000 1.032 39 S CA 1.715 59.950 58.200 0.057 0.000 1.005 39 S CB -0.328 62.896 63.200 0.039 0.000 0.867 39 S HN 0.613 nan 8.310 nan 0.000 0.449 40 A N 1.941 124.788 122.820 0.045 0.000 1.902 40 A HA 0.015 4.333 4.320 -0.003 0.000 0.217 40 A C 2.132 179.741 177.584 0.042 0.000 1.181 40 A CA 1.444 53.503 52.037 0.037 0.000 0.623 40 A CB -0.732 18.287 19.000 0.032 0.000 0.818 40 A HN 0.557 nan 8.150 nan 0.000 0.443 41 I N 0.215 120.821 120.570 0.059 0.000 2.127 41 I HA -0.256 3.912 4.170 -0.003 0.000 0.241 41 I C 2.529 178.677 176.117 0.052 0.000 1.075 41 I CA 1.450 62.791 61.300 0.069 0.000 1.334 41 I CB -1.364 36.703 38.000 0.112 0.000 1.040 41 I HN 0.317 nan 8.210 nan 0.000 0.405 42 L N -0.268 120.997 121.223 0.069 0.000 2.046 42 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 42 L C 2.645 179.521 176.870 0.010 0.000 1.077 42 L CA 0.857 55.720 54.840 0.038 0.000 0.747 42 L CB -0.758 41.362 42.059 0.102 0.000 0.896 42 L HN 0.051 nan 8.230 nan 0.000 0.432 43 V N 0.166 120.094 119.914 0.023 0.000 2.358 43 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 43 V C 2.778 178.873 176.094 0.003 0.000 1.047 43 V CA 1.765 64.073 62.300 0.013 0.000 1.035 43 V CB -0.791 31.043 31.823 0.018 0.000 0.658 43 V HN 0.463 nan 8.190 nan 0.000 0.452 44 A N -0.335 122.488 122.820 0.005 0.000 1.902 44 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 44 A C 2.138 179.713 177.584 -0.015 0.000 1.181 44 A CA 1.682 53.719 52.037 -0.000 0.000 0.623 44 A CB -0.597 18.408 19.000 0.008 0.000 0.818 44 A HN 0.392 nan 8.150 nan 0.000 0.443 45 L N -0.159 121.046 121.223 -0.029 0.000 2.042 45 L HA -0.146 4.192 4.340 -0.003 0.000 0.210 45 L C 2.536 179.367 176.870 -0.064 0.000 1.076 45 L CA 2.324 57.124 54.840 -0.066 0.000 0.749 45 L CB -0.853 41.126 42.059 -0.133 0.000 0.893 45 L HN 0.557 nan 8.230 nan 0.000 0.432 46 R N -1.398 119.074 120.500 -0.047 0.000 2.090 46 R HA -0.081 4.257 4.340 -0.003 0.000 0.228 46 R C 2.166 178.454 176.300 -0.019 0.000 1.110 46 R CA 1.105 57.188 56.100 -0.029 0.000 0.973 46 R CB -0.081 30.212 30.300 -0.012 0.000 0.869 46 R HN 0.291 nan 8.270 nan 0.000 0.440 47 M N 0.197 119.787 119.600 -0.015 0.000 2.349 47 M HA -0.068 4.410 4.480 -0.003 0.000 0.266 47 M C 2.239 178.528 176.300 -0.018 0.000 1.076 47 M CA 1.161 56.453 55.300 -0.013 0.000 1.126 47 M CB -0.050 32.546 32.600 -0.007 0.000 1.392 47 M HN 0.102 nan 8.290 nan 0.000 0.440 48 K N 0.689 121.076 120.400 -0.021 0.000 2.076 48 K HA 0.017 4.335 4.320 -0.003 0.000 0.204 48 K C 0.302 176.884 176.600 -0.031 0.000 1.051 48 K CA 1.295 57.569 56.287 -0.023 0.000 0.949 48 K CB 0.220 32.708 32.500 -0.021 0.000 0.726 48 K HN 0.391 nan 8.250 nan 0.000 0.443 49 G N 3.226 112.004 108.800 -0.037 0.000 3.448 49 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.685 49 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.685 49 G C -1.049 173.822 174.900 -0.048 0.000 1.151 49 G CA -0.411 44.662 45.100 -0.045 0.000 1.023 49 G HN 0.306 nan 8.290 nan 0.000 0.499 50 E N 1.507 121.675 120.200 -0.054 0.000 2.415 50 E HA 0.391 4.739 4.350 -0.003 0.000 0.263 50 E C 0.859 177.434 176.600 -0.041 0.000 0.995 50 E CA 0.297 56.656 56.400 -0.068 0.000 0.915 50 E CB 1.131 30.767 29.700 -0.107 0.000 0.951 50 E HN 1.167 nan 8.360 nan 0.000 0.449 51 S N 1.758 117.439 115.700 -0.032 0.000 2.722 51 S HA 0.196 4.664 4.470 -0.003 0.000 0.292 51 S C 0.978 175.582 174.600 0.006 0.000 1.135 51 S CA -0.792 57.401 58.200 -0.011 0.000 1.003 51 S CB 2.284 65.481 63.200 -0.004 0.000 1.067 51 S HN 0.626 nan 8.310 nan 0.000 0.546 52 K N 0.982 121.395 120.400 0.022 0.000 2.044 52 K HA -0.225 4.094 4.320 -0.003 0.000 0.210 52 K C 1.364 177.997 176.600 0.055 0.000 1.049 52 K CA 1.988 58.302 56.287 0.044 0.000 0.927 52 K CB -0.612 31.921 32.500 0.054 0.000 0.713 52 K HN 0.637 nan 8.250 nan 0.000 0.443 53 N N 1.305 120.036 118.700 0.050 0.000 2.104 53 N HA -0.172 4.567 4.740 -0.003 0.000 0.190 53 N C 1.598 177.156 175.510 0.079 0.000 1.024 53 N CA 1.672 54.758 53.050 0.061 0.000 0.853 53 N CB -0.271 38.246 38.487 0.051 0.000 1.008 53 N HN 0.443 nan 8.380 nan 0.000 0.424 54 E N 0.306 120.547 120.200 0.067 0.000 2.106 54 E HA -0.060 4.288 4.350 -0.003 0.000 0.192 54 E C 1.729 178.392 176.600 0.104 0.000 0.984 54 E CA 0.481 56.941 56.400 0.099 0.000 0.806 54 E CB 0.061 29.762 29.700 0.003 0.000 0.750 54 E HN 0.264 nan 8.360 nan 0.000 0.458 55 I N 0.851 121.443 120.570 0.037 0.000 2.252 55 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 55 I C 2.358 178.542 176.117 0.112 0.000 1.102 55 I CA 0.921 62.243 61.300 0.037 0.000 1.385 55 I CB -0.736 37.282 38.000 0.031 0.000 1.064 55 I HN 0.017 nan 8.210 nan 0.000 0.414 56 V N 1.174 121.152 119.914 0.108 0.000 2.358 56 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 56 V C 2.676 178.836 176.094 0.110 0.000 1.047 56 V CA 1.972 64.335 62.300 0.105 0.000 1.035 56 V CB -1.312 30.562 31.823 0.085 0.000 0.658 56 V HN 0.484 nan 8.190 nan 0.000 0.452 57 G N -1.008 107.870 108.800 0.130 0.000 2.418 57 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 57 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 57 G C 1.491 176.451 174.900 0.101 0.000 1.158 57 G CA 0.674 45.838 45.100 0.107 0.000 0.771 57 G HN 0.430 nan 8.290 nan 0.000 0.545 58 F N 1.703 121.643 119.950 -0.016 0.000 2.163 58 F HA 0.145 4.670 4.527 -0.003 0.000 0.297 58 F C 2.986 178.795 175.800 0.015 0.000 1.094 58 F CA 0.755 58.739 58.000 -0.027 0.000 1.290 58 F CB -0.389 38.538 39.000 -0.122 0.000 1.017 58 F HN 0.235 nan 8.300 nan 0.000 0.483 59 A N 0.216 123.157 122.820 0.201 0.000 1.865 59 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 59 A C 2.320 179.964 177.584 0.100 0.000 1.191 59 A CA 1.837 53.962 52.037 0.146 0.000 0.623 59 A CB -0.743 18.339 19.000 0.137 0.000 0.826 59 A HN 0.306 nan 8.150 nan 0.000 0.444 60 R N -0.613 119.927 120.500 0.067 0.000 2.105 60 R HA -0.103 4.235 4.340 -0.003 0.000 0.239 60 R C 2.471 178.784 176.300 0.022 0.000 1.135 60 R CA 1.200 57.318 56.100 0.030 0.000 0.967 60 R CB -0.480 29.827 30.300 0.012 0.000 0.861 60 R HN 0.543 nan 8.270 nan 0.000 0.442 61 A N 0.938 123.760 122.820 0.004 0.000 1.877 61 A HA -0.187 4.131 4.320 -0.003 0.000 0.216 61 A C 2.172 179.779 177.584 0.037 0.000 1.186 61 A CA 1.434 53.458 52.037 -0.022 0.000 0.620 61 A CB -0.429 18.498 19.000 -0.122 0.000 0.822 61 A HN 0.197 nan 8.150 nan 0.000 0.443 62 M N -1.315 118.340 119.600 0.091 0.000 2.159 62 M HA -0.150 4.328 4.480 -0.003 0.000 0.263 62 M C 2.415 178.834 176.300 0.198 0.000 1.063 62 M CA 1.428 56.827 55.300 0.165 0.000 1.110 62 M CB -0.293 32.415 32.600 0.180 0.000 1.374 62 M HN 0.374 nan 8.290 nan 0.000 0.411 63 R N -0.071 120.515 120.500 0.144 0.000 2.081 63 R HA -0.192 4.146 4.340 -0.003 0.000 0.235 63 R C 2.084 178.418 176.300 0.055 0.000 1.131 63 R CA 1.681 57.847 56.100 0.109 0.000 0.960 63 R CB -0.396 29.932 30.300 0.047 0.000 0.856 63 R HN 0.467 nan 8.270 nan 0.000 0.436 64 E N 0.814 121.036 120.200 0.037 0.000 2.204 64 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 64 E C 1.438 178.046 176.600 0.014 0.000 0.989 64 E CA 0.786 57.193 56.400 0.012 0.000 0.824 64 E CB 0.147 29.847 29.700 -0.000 0.000 0.756 64 E HN 0.305 nan 8.360 nan 0.000 0.477 65 L N 0.403 121.648 121.223 0.037 0.000 2.607 65 L HA 0.291 4.629 4.340 -0.003 0.000 0.228 65 L C 0.865 177.750 176.870 0.026 0.000 1.123 65 L CA -0.307 54.551 54.840 0.030 0.000 0.890 65 L CB 0.318 42.402 42.059 0.042 0.000 1.103 65 L HN 0.048 nan 8.230 nan 0.000 0.468 66 A N 0.401 123.233 122.820 0.020 0.000 2.271 66 A HA 0.531 4.849 4.320 -0.003 0.000 0.288 66 A C -0.004 177.519 177.584 -0.101 0.000 1.094 66 A CA -0.502 51.475 52.037 -0.099 0.000 0.828 66 A CB 0.345 19.162 19.000 -0.304 0.000 1.091 66 A HN 0.089 nan 8.150 nan 0.000 0.493 67 I N 1.404 121.896 120.570 -0.128 0.000 2.452 67 I HA 0.115 4.283 4.170 -0.003 0.000 0.287 67 I C 0.358 176.484 176.117 0.015 0.000 1.079 67 I CA 0.404 61.662 61.300 -0.070 0.000 1.387 67 I CB 0.526 38.432 38.000 -0.157 0.000 1.404 67 I HN 0.636 nan 8.210 nan 0.000 0.522 68 K N 7.415 127.821 120.400 0.011 0.000 2.280 68 K HA 0.842 5.160 4.320 -0.003 0.000 0.234 68 K C -0.723 175.900 176.600 0.037 0.000 1.028 68 K CA -0.832 55.463 56.287 0.014 0.000 0.882 68 K CB 2.425 34.912 32.500 -0.021 0.000 1.194 68 K HN 0.544 nan 8.250 nan 0.000 0.458 69 I N -2.525 118.048 120.570 0.006 0.000 2.918 69 I HA 0.403 4.571 4.170 -0.003 0.000 0.301 69 I C -1.727 174.377 176.117 -0.022 0.000 1.312 69 I CA -0.986 60.317 61.300 0.005 0.000 1.007 69 I CB 2.391 40.400 38.000 0.015 0.000 1.281 69 I HN 0.348 nan 8.210 nan 0.000 0.440 70 D N 3.814 124.205 120.400 -0.014 0.000 2.373 70 D HA 0.631 5.269 4.640 -0.003 0.000 0.227 70 D C -0.620 175.673 176.300 -0.012 0.000 1.091 70 D CA -0.195 53.794 54.000 -0.018 0.000 0.840 70 D CB 1.631 42.424 40.800 -0.012 0.000 1.060 70 D HN 0.481 nan 8.370 nan 0.000 0.502 71 V N 7.097 127.002 119.914 -0.015 0.000 3.535 71 V HA 0.132 4.250 4.120 -0.003 0.000 0.439 71 V C -1.651 174.453 176.094 0.016 0.000 1.462 71 V CA -0.802 61.499 62.300 0.002 0.000 1.966 71 V CB 1.260 33.078 31.823 -0.007 0.000 1.026 71 V HN 0.482 nan 8.190 nan 0.000 0.579 72 P HA -0.172 nan 4.420 nan 0.000 0.219 72 P C 1.153 178.517 177.300 0.108 0.000 1.146 72 P CA 1.554 64.667 63.100 0.021 0.000 0.808 72 P CB 0.130 31.826 31.700 -0.007 0.000 0.779 73 N N 0.282 119.058 118.700 0.127 0.000 2.512 73 N HA -0.024 4.714 4.740 -0.003 0.000 0.183 73 N C 0.888 176.518 175.510 0.201 0.000 1.073 73 N CA 0.285 53.456 53.050 0.201 0.000 0.911 73 N CB -0.730 37.822 38.487 0.107 0.000 0.964 73 N HN 0.063 nan 8.380 nan 0.000 0.447 74 A N 1.142 124.051 122.820 0.149 0.000 2.327 74 A HA 0.509 4.827 4.320 -0.003 0.000 0.255 74 A C 0.078 177.783 177.584 0.201 0.000 1.099 74 A CA -0.502 51.609 52.037 0.123 0.000 0.801 74 A CB 0.314 19.349 19.000 0.058 0.000 1.062 74 A HN 0.366 nan 8.150 nan 0.000 0.496 75 I N -0.412 120.250 120.570 0.154 0.000 2.646 75 I HA 0.502 4.670 4.170 -0.003 0.000 0.299 75 I C -1.386 174.816 176.117 0.142 0.000 1.036 75 I CA -0.605 60.810 61.300 0.190 0.000 1.074 75 I CB 1.970 40.065 38.000 0.158 0.000 1.258 75 I HN 0.718 nan 8.210 nan 0.000 0.430 76 D N 2.535 123.029 120.400 0.156 0.000 2.527 76 D HA 0.420 5.058 4.640 -0.003 0.000 0.233 76 D C -0.037 176.342 176.300 0.132 0.000 1.063 76 D CA -0.217 53.864 54.000 0.134 0.000 0.880 76 D CB 2.297 43.185 40.800 0.146 0.000 1.457 76 D HN 0.598 nan 8.370 nan 0.000 0.475 77 T N -1.039 113.589 114.554 0.125 0.000 3.091 77 T HA 0.528 4.876 4.350 -0.003 0.000 0.277 77 T C 0.708 175.464 174.700 0.093 0.000 0.996 77 T CA -0.086 62.075 62.100 0.103 0.000 0.897 77 T CB 0.105 69.028 68.868 0.092 0.000 1.109 77 T HN 0.447 nan 8.240 nan 0.000 0.534 78 A N 0.827 123.714 122.820 0.112 0.000 2.531 78 A HA 0.638 4.956 4.320 -0.003 0.000 0.236 78 A C 0.847 178.479 177.584 0.081 0.000 1.062 78 A CA 0.205 52.302 52.037 0.100 0.000 0.760 78 A CB -0.260 18.808 19.000 0.113 0.000 0.995 78 A HN 0.699 nan 8.150 nan 0.000 0.501 79 G N -0.519 108.322 108.800 0.068 0.000 2.644 79 G HA2 0.467 4.425 3.960 -0.003 0.000 0.307 79 G HA3 0.467 4.425 3.960 -0.003 0.000 0.307 79 G C 0.897 175.832 174.900 0.059 0.000 1.250 79 G CA 0.392 45.535 45.100 0.072 0.000 0.996 79 G HN 1.166 nan 8.290 nan 0.000 0.489 80 T N -2.373 112.222 114.554 0.069 0.000 2.915 80 T HA 0.329 4.677 4.350 -0.003 0.000 0.269 80 T C 1.568 176.267 174.700 -0.002 0.000 1.071 80 T CA 1.290 63.410 62.100 0.032 0.000 1.132 80 T CB -0.717 68.181 68.868 0.051 0.000 0.878 80 T HN 2.370 nan 8.240 nan 0.000 0.479 81 G N 0.257 109.081 108.800 0.040 0.000 2.804 81 G HA2 0.272 4.230 3.960 -0.003 0.000 0.230 81 G HA3 0.272 4.230 3.960 -0.003 0.000 0.230 81 G C 0.738 175.597 174.900 -0.069 0.000 1.386 81 G CA 0.104 45.211 45.100 0.013 0.000 0.875 81 G HN 1.735 nan 8.290 nan 0.000 0.557 82 G N -1.635 107.108 108.800 -0.095 0.000 2.195 82 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.224 82 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.224 82 G C 0.915 175.771 174.900 -0.074 0.000 0.990 82 G CA 1.276 46.238 45.100 -0.230 0.000 0.639 82 G HN 2.234 nan 8.290 nan 0.000 0.514 83 D N -0.267 120.193 120.400 0.099 0.000 2.178 83 D HA 0.300 4.939 4.640 -0.003 0.000 0.202 83 D C 2.147 178.513 176.300 0.109 0.000 0.974 83 D CA 1.835 55.951 54.000 0.194 0.000 0.841 83 D CB -0.614 40.302 40.800 0.194 0.000 0.953 83 D HN 1.664 nan 8.370 nan 0.000 0.478 84 G N -0.067 108.768 108.800 0.059 0.000 2.184 84 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.264 84 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.264 84 G C 0.994 175.916 174.900 0.036 0.000 0.975 84 G CA 0.530 45.653 45.100 0.038 0.000 0.642 84 G HN 0.412 nan 8.290 nan 0.000 0.536 85 L N 0.586 121.835 121.223 0.043 0.000 2.376 85 L HA 0.278 4.616 4.340 -0.003 0.000 0.219 85 L C 2.167 179.047 176.870 0.018 0.000 1.133 85 L CA 0.859 55.714 54.840 0.025 0.000 0.816 85 L CB -0.543 41.527 42.059 0.018 0.000 0.933 85 L HN 1.114 nan 8.230 nan 0.000 0.449 86 G N 1.648 110.464 108.800 0.026 0.000 2.272 86 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.280 86 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.280 86 G C 0.415 175.329 174.900 0.025 0.000 1.067 86 G CA 0.438 45.551 45.100 0.022 0.000 0.902 86 G HN 0.445 nan 8.290 nan 0.000 0.500 87 T N -3.213 111.369 114.554 0.046 0.000 2.788 87 T HA 0.590 4.938 4.350 -0.003 0.000 0.287 87 T C 1.104 175.859 174.700 0.092 0.000 1.007 87 T CA -0.033 62.107 62.100 0.068 0.000 1.005 87 T CB 1.983 70.930 68.868 0.133 0.000 1.012 87 T HN 1.516 nan 8.240 nan 0.000 0.530 88 V N 1.636 121.623 119.914 0.121 0.000 2.763 88 V HA 0.098 4.216 4.120 -0.003 0.000 0.306 88 V C 0.384 176.531 176.094 0.087 0.000 1.059 88 V CA -0.326 62.028 62.300 0.091 0.000 1.138 88 V CB -0.413 31.475 31.823 0.109 0.000 0.940 88 V HN 0.968 nan 8.190 nan 0.000 0.489 89 N N 4.763 123.469 118.700 0.010 0.000 2.543 89 N HA 0.048 4.786 4.740 -0.003 0.000 0.289 89 N C 0.700 176.175 175.510 -0.059 0.000 1.223 89 N CA 0.255 53.293 53.050 -0.020 0.000 1.080 89 N CB 1.004 39.460 38.487 -0.052 0.000 1.450 89 N HN 0.602 nan 8.380 nan 0.000 0.501 90 V N 1.492 121.349 119.914 -0.094 0.000 2.548 90 V HA -0.168 3.950 4.120 -0.003 0.000 0.249 90 V C 1.749 177.733 176.094 -0.184 0.000 1.055 90 V CA 1.746 63.895 62.300 -0.251 0.000 1.065 90 V CB -0.032 31.350 31.823 -0.735 0.000 0.681 90 V HN 0.586 nan 8.190 nan 0.000 0.462 91 S N -0.402 115.234 115.700 -0.107 0.000 2.406 91 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 91 S C 1.887 176.495 174.600 0.013 0.000 1.020 91 S CA 1.748 59.925 58.200 -0.038 0.000 0.965 91 S CB -0.248 62.955 63.200 0.006 0.000 0.798 91 S HN 0.754 nan 8.310 nan 0.000 0.488 92 T N 2.367 116.922 114.554 0.002 0.000 2.737 92 T HA 0.003 4.351 4.350 -0.003 0.000 0.265 92 T C 2.183 176.889 174.700 0.009 0.000 1.038 92 T CA 1.153 63.264 62.100 0.019 0.000 1.144 92 T CB -0.496 68.337 68.868 -0.059 0.000 0.866 92 T HN 0.436 nan 8.240 nan 0.000 0.434 93 A N 1.288 124.092 122.820 -0.027 0.000 1.883 93 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 93 A C 2.571 180.211 177.584 0.093 0.000 1.186 93 A CA 2.238 54.286 52.037 0.019 0.000 0.624 93 A CB -1.215 17.755 19.000 -0.050 0.000 0.822 93 A HN 0.455 nan 8.150 nan 0.000 0.444 94 S N -0.512 115.204 115.700 0.027 0.000 2.399 94 S HA -0.028 4.441 4.470 -0.003 0.000 0.231 94 S C 2.052 176.694 174.600 0.071 0.000 1.022 94 S CA 1.459 59.676 58.200 0.029 0.000 0.983 94 S CB -0.464 62.724 63.200 -0.020 0.000 0.803 94 S HN 0.839 nan 8.310 nan 0.000 0.480 95 A N 0.949 123.833 122.820 0.107 0.000 2.015 95 A HA 0.076 4.394 4.320 -0.003 0.000 0.219 95 A C 2.004 179.695 177.584 0.179 0.000 1.163 95 A CA 1.162 53.317 52.037 0.197 0.000 0.646 95 A CB -0.571 18.619 19.000 0.317 0.000 0.806 95 A HN 0.647 nan 8.150 nan 0.000 0.448 96 I N -0.205 120.394 120.570 0.049 0.000 2.286 96 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 96 I C 2.219 178.301 176.117 -0.060 0.000 1.104 96 I CA 0.822 62.073 61.300 -0.083 0.000 1.397 96 I CB -0.329 37.641 38.000 -0.049 0.000 1.072 96 I HN 0.274 nan 8.210 nan 0.000 0.417 97 L N 0.357 121.555 121.223 -0.041 0.000 2.046 97 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 97 L C 2.560 179.424 176.870 -0.009 0.000 1.077 97 L CA 1.486 56.279 54.840 -0.078 0.000 0.747 97 L CB -0.824 41.197 42.059 -0.063 0.000 0.896 97 L HN 0.300 nan 8.230 nan 0.000 0.432 98 L N 0.219 121.472 121.223 0.051 0.000 2.131 98 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 98 L C 2.819 179.744 176.870 0.092 0.000 1.092 98 L CA 1.361 56.253 54.840 0.086 0.000 0.759 98 L CB -0.559 41.566 42.059 0.110 0.000 0.903 98 L HN 0.391 nan 8.230 nan 0.000 0.435 99 S N -0.574 115.192 115.700 0.110 0.000 2.500 99 S HA -0.117 4.352 4.470 -0.003 0.000 0.239 99 S C 1.810 176.451 174.600 0.068 0.000 0.989 99 S CA 0.516 58.795 58.200 0.132 0.000 0.951 99 S CB -0.293 63.033 63.200 0.209 0.000 0.759 99 S HN 0.213 nan 8.310 nan 0.000 0.523 100 L N 1.651 122.890 121.223 0.027 0.000 2.217 100 L HA 0.189 4.527 4.340 -0.003 0.000 0.211 100 L C 2.009 178.895 176.870 0.027 0.000 1.107 100 L CA 1.080 55.922 54.840 0.002 0.000 0.783 100 L CB -0.412 41.620 42.059 -0.044 0.000 0.919 100 L HN 0.601 nan 8.230 nan 0.000 0.442 101 V N -4.825 115.122 119.914 0.055 0.000 3.276 101 V HA 0.452 4.570 4.120 -0.003 0.000 0.319 101 V C 0.003 176.126 176.094 0.049 0.000 1.476 101 V CA -0.491 61.850 62.300 0.069 0.000 1.097 101 V CB -0.084 31.821 31.823 0.136 0.000 0.988 101 V HN 0.416 nan 8.190 nan 0.000 0.473 102 N N 0.793 119.522 118.700 0.048 0.000 2.928 102 N HA 0.432 5.170 4.740 -0.003 0.000 0.247 102 N C -3.383 172.160 175.510 0.056 0.000 1.141 102 N CA -0.686 52.381 53.050 0.029 0.000 0.977 102 N CB 2.813 41.299 38.487 -0.001 0.000 1.663 102 N HN -0.004 nan 8.380 nan 0.000 0.509 103 P HA 0.080 nan 4.420 nan 0.000 0.268 103 P C -0.949 176.393 177.300 0.071 0.000 1.204 103 P CA -0.071 63.068 63.100 0.064 0.000 0.768 103 P CB 0.790 32.518 31.700 0.047 0.000 0.842 104 V N 2.874 122.835 119.914 0.078 0.000 2.448 104 V HA 0.551 4.669 4.120 -0.003 0.000 0.295 104 V C 0.359 176.386 176.094 -0.111 0.000 1.025 104 V CA -0.679 61.653 62.300 0.053 0.000 0.859 104 V CB 1.608 33.553 31.823 0.203 0.000 0.988 104 V HN 0.681 nan 8.190 nan 0.000 0.431 105 A N 4.145 126.911 122.820 -0.089 0.000 2.664 105 A HA 0.635 4.953 4.320 -0.003 0.000 0.338 105 A C -0.236 177.276 177.584 -0.121 0.000 1.280 105 A CA -0.659 51.278 52.037 -0.167 0.000 0.809 105 A CB 0.326 19.257 19.000 -0.115 0.000 1.114 105 A HN 0.656 nan 8.150 nan 0.000 0.479 106 K N 1.925 122.220 120.400 -0.175 0.000 2.310 106 K HA 0.146 4.465 4.320 -0.003 0.000 0.290 106 K C -0.286 176.329 176.600 0.024 0.000 1.077 106 K CA 0.171 56.472 56.287 0.024 0.000 0.922 106 K CB -0.451 32.149 32.500 0.167 0.000 1.057 106 K HN 0.743 nan 8.250 nan 0.000 0.479 107 H N 2.441 121.470 119.070 -0.068 0.000 2.580 107 H HA 0.527 5.081 4.556 -0.003 0.000 0.322 107 H C -0.160 175.163 175.328 -0.009 0.000 1.082 107 H CA -0.301 55.671 56.048 -0.127 0.000 1.383 107 H CB 0.857 30.607 29.762 -0.020 0.000 1.450 107 H HN 0.844 nan 8.280 nan 0.000 0.505 108 G N 3.699 112.429 108.800 -0.117 0.000 2.559 108 G HA2 0.133 4.091 3.960 -0.003 0.000 0.291 108 G HA3 0.133 4.091 3.960 -0.003 0.000 0.291 108 G C -1.663 173.355 174.900 0.196 0.000 1.424 108 G CA -0.694 44.471 45.100 0.110 0.000 0.786 108 G HN 0.593 nan 8.290 nan 0.000 0.485 109 N N -1.119 117.729 118.700 0.248 0.000 2.831 109 N HA 0.552 5.290 4.740 -0.003 0.000 0.276 109 N C -0.194 175.446 175.510 0.216 0.000 1.416 109 N CA -0.731 52.526 53.050 0.346 0.000 0.799 109 N CB 2.163 40.794 38.487 0.240 0.000 1.554 109 N HN 0.524 nan 8.380 nan 0.000 0.541 110 R N -0.072 120.585 120.500 0.263 0.000 2.574 110 R HA 0.758 5.096 4.340 -0.003 0.000 0.266 110 R C -0.208 176.154 176.300 0.102 0.000 1.157 110 R CA -0.525 55.657 56.100 0.137 0.000 1.187 110 R CB 0.468 30.884 30.300 0.194 0.000 1.179 110 R HN 0.611 nan 8.270 nan 0.000 0.600 111 A N -0.320 122.538 122.820 0.064 0.000 2.392 111 A HA 0.624 4.942 4.320 -0.003 0.000 0.283 111 A C -0.091 177.516 177.584 0.039 0.000 1.197 111 A CA -0.588 51.474 52.037 0.043 0.000 0.895 111 A CB 1.718 20.733 19.000 0.025 0.000 1.400 111 A HN 0.433 nan 8.150 nan 0.000 0.461 112 V N -1.278 118.650 119.914 0.024 0.000 3.041 112 V HA 0.060 4.178 4.120 -0.003 0.000 0.243 112 V C 0.916 177.016 176.094 0.011 0.000 1.684 112 V CA 0.825 63.137 62.300 0.019 0.000 1.063 112 V CB 0.500 32.332 31.823 0.016 0.000 0.978 112 V HN 0.673 nan 8.190 nan 0.000 0.413 113 S N 1.477 117.180 115.700 0.006 0.000 2.815 113 S HA 0.518 4.986 4.470 -0.003 0.000 0.254 113 S C 1.026 175.630 174.600 0.007 0.000 1.197 113 S CA 0.858 59.059 58.200 0.002 0.000 1.216 113 S CB 0.038 63.233 63.200 -0.009 0.000 0.871 113 S HN 0.868 nan 8.310 nan 0.000 0.473 114 G N 1.660 110.465 108.800 0.009 0.000 3.784 114 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.220 114 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.220 114 G C 0.015 174.920 174.900 0.008 0.000 0.895 114 G CA -0.366 44.739 45.100 0.009 0.000 0.939 114 G HN 0.377 nan 8.290 nan 0.000 0.708 115 K N -0.015 120.391 120.400 0.011 0.000 3.100 115 K HA -0.115 4.203 4.320 -0.003 0.000 0.261 115 K C 0.126 176.729 176.600 0.005 0.000 0.920 115 K CA 1.242 57.536 56.287 0.011 0.000 0.683 115 K CB -2.249 30.257 32.500 0.010 0.000 1.349 115 K HN 1.038 nan 8.250 nan 0.000 0.473 116 S N -0.804 114.898 115.700 0.003 0.000 2.769 116 S HA 0.476 4.945 4.470 -0.003 0.000 0.150 116 S C 0.025 174.620 174.600 -0.009 0.000 1.034 116 S CA -0.412 57.783 58.200 -0.009 0.000 1.096 116 S CB -0.011 63.182 63.200 -0.012 0.000 1.567 116 S HN 0.723 nan 8.310 nan 0.000 0.435 117 G N 0.829 109.624 108.800 -0.009 0.000 2.531 117 G HA2 0.477 4.435 3.960 -0.003 0.000 0.313 117 G HA3 0.477 4.435 3.960 -0.003 0.000 0.313 117 G C 1.052 175.928 174.900 -0.040 0.000 1.238 117 G CA 0.109 45.208 45.100 -0.002 0.000 0.994 117 G HN 0.519 nan 8.290 nan 0.000 0.493 118 S N -0.566 115.121 115.700 -0.021 0.000 2.372 118 S HA -0.208 4.260 4.470 -0.003 0.000 0.227 118 S C 2.668 177.098 174.600 -0.284 0.000 1.044 118 S CA 2.328 60.479 58.200 -0.082 0.000 1.050 118 S CB -0.575 62.667 63.200 0.069 0.000 0.901 118 S HN 0.904 nan 8.310 nan 0.000 0.447 119 A N 1.244 123.933 122.820 -0.219 0.000 1.933 119 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 119 A C 1.901 179.294 177.584 -0.319 0.000 1.175 119 A CA 1.732 53.501 52.037 -0.447 0.000 0.628 119 A CB -0.708 18.027 19.000 -0.442 0.000 0.814 119 A HN 0.627 nan 8.150 nan 0.000 0.444 120 D N -0.518 119.781 120.400 -0.168 0.000 2.117 120 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 120 D C 1.993 178.222 176.300 -0.119 0.000 0.982 120 D CA 1.490 55.428 54.000 -0.102 0.000 0.828 120 D CB -0.381 40.392 40.800 -0.045 0.000 0.967 120 D HN 0.252 nan 8.370 nan 0.000 0.464 121 V N 1.114 120.940 119.914 -0.146 0.000 2.427 121 V HA -0.156 3.962 4.120 -0.003 0.000 0.248 121 V C 2.414 178.404 176.094 -0.173 0.000 1.051 121 V CA 0.982 63.197 62.300 -0.141 0.000 1.048 121 V CB -0.262 31.479 31.823 -0.138 0.000 0.666 121 V HN 0.121 nan 8.190 nan 0.000 0.456 122 L N 0.053 121.113 121.223 -0.272 0.000 2.017 122 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 122 L C 2.633 179.439 176.870 -0.107 0.000 1.073 122 L CA 2.353 57.020 54.840 -0.287 0.000 0.745 122 L CB -0.645 41.054 42.059 -0.601 0.000 0.894 122 L HN 0.481 nan 8.230 nan 0.000 0.432 123 E N 0.499 120.639 120.200 -0.100 0.000 2.085 123 E HA -0.264 4.084 4.350 -0.003 0.000 0.194 123 E C 2.131 178.728 176.600 -0.006 0.000 0.994 123 E CA 1.294 57.689 56.400 -0.009 0.000 0.801 123 E CB -0.015 29.678 29.700 -0.011 0.000 0.743 123 E HN 0.461 nan 8.360 nan 0.000 0.453 124 A N 0.762 123.560 122.820 -0.036 0.000 2.067 124 A HA -0.095 4.224 4.320 -0.003 0.000 0.219 124 A C 1.968 179.535 177.584 -0.028 0.000 1.158 124 A CA 0.695 52.714 52.037 -0.030 0.000 0.661 124 A CB -0.189 18.785 19.000 -0.043 0.000 0.801 124 A HN 0.303 nan 8.150 nan 0.000 0.452 125 L N -1.732 119.471 121.223 -0.033 0.000 2.492 125 L HA 0.160 4.498 4.340 -0.003 0.000 0.223 125 L C 1.786 178.666 176.870 0.017 0.000 1.132 125 L CA 1.670 56.496 54.840 -0.023 0.000 0.850 125 L CB -0.971 41.061 42.059 -0.046 0.000 0.966 125 L HN 0.665 nan 8.230 nan 0.000 0.454 126 G N -1.841 106.982 108.800 0.038 0.000 2.184 126 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.206 126 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.206 126 G C 0.201 175.153 174.900 0.088 0.000 0.995 126 G CA -0.072 45.057 45.100 0.049 0.000 0.651 126 G HN 0.281 nan 8.290 nan 0.000 0.511 127 Y N 1.613 121.901 120.300 -0.020 0.000 2.326 127 Y HA 0.569 5.116 4.550 -0.004 0.000 0.333 127 Y C 0.497 176.413 175.900 0.027 0.000 1.240 127 Y CA -0.320 57.785 58.100 0.008 0.000 1.365 127 Y CB 0.831 39.288 38.460 -0.005 0.000 1.289 127 Y HN 0.088 nan 8.280 nan 0.000 0.548 128 N N 6.576 125.133 118.700 -0.238 0.000 2.645 128 N HA 0.050 4.788 4.740 -0.003 0.000 0.233 128 N C 0.797 176.406 175.510 0.165 0.000 1.058 128 N CA -0.146 52.874 53.050 -0.050 0.000 0.942 128 N CB -0.018 38.392 38.487 -0.128 0.000 1.210 128 N HN 0.862 nan 8.380 nan 0.000 0.512 129 I N 0.183 120.989 120.570 0.395 0.000 2.850 129 I HA 0.008 4.176 4.170 -0.003 0.000 0.266 129 I C 0.086 176.566 176.117 0.605 0.000 1.257 129 I CA 0.844 62.490 61.300 0.576 0.000 1.465 129 I CB -0.067 38.077 38.000 0.241 0.000 1.091 129 I HN 0.276 nan 8.210 nan 0.000 0.467 130 I N 3.260 124.054 120.570 0.373 0.000 2.276 130 I HA 0.244 4.412 4.170 -0.003 0.000 0.290 130 I C -0.721 175.487 176.117 0.151 0.000 1.109 130 I CA -0.459 60.976 61.300 0.226 0.000 1.229 130 I CB 0.959 38.930 38.000 -0.048 0.000 1.452 130 I HN -0.092 nan 8.210 nan 0.000 0.497 131 V N 7.633 127.705 119.914 0.263 0.000 2.384 131 V HA 0.379 4.498 4.120 -0.003 0.000 0.287 131 V C -2.195 174.015 176.094 0.195 0.000 1.020 131 V CA -1.904 60.525 62.300 0.214 0.000 0.850 131 V CB 1.400 33.392 31.823 0.281 0.000 0.987 131 V HN 0.466 nan 8.190 nan 0.000 0.436 132 P HA 0.202 nan 4.420 nan 0.000 0.272 132 P C -1.808 175.552 177.300 0.099 0.000 1.223 132 P CA -1.274 61.833 63.100 0.011 0.000 0.784 132 P CB 0.419 32.112 31.700 -0.012 0.000 0.923 133 P HA -0.227 nan 4.420 nan 0.000 0.215 133 P C 1.154 178.509 177.300 0.091 0.000 1.157 133 P CA 1.788 64.979 63.100 0.151 0.000 0.868 133 P CB -0.045 31.706 31.700 0.085 0.000 0.788 134 E N 0.744 120.972 120.200 0.046 0.000 2.077 134 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 134 E C 2.169 178.793 176.600 0.040 0.000 0.989 134 E CA 1.218 57.638 56.400 0.033 0.000 0.800 134 E CB -0.976 28.733 29.700 0.015 0.000 0.746 134 E HN 0.147 nan 8.360 nan 0.000 0.452 135 R N 1.608 122.136 120.500 0.046 0.000 2.115 135 R HA 0.066 4.404 4.340 -0.003 0.000 0.226 135 R C 2.249 178.590 176.300 0.068 0.000 1.100 135 R CA 1.505 57.634 56.100 0.048 0.000 0.980 135 R CB -0.772 29.552 30.300 0.040 0.000 0.875 135 R HN 0.228 nan 8.270 nan 0.000 0.445 136 A N 0.515 123.392 122.820 0.095 0.000 1.933 136 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 136 A C 2.025 179.644 177.584 0.059 0.000 1.175 136 A CA 1.754 53.850 52.037 0.098 0.000 0.628 136 A CB -0.477 18.602 19.000 0.131 0.000 0.814 136 A HN 0.281 nan 8.150 nan 0.000 0.444 137 K N 0.511 120.941 120.400 0.050 0.000 2.057 137 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 137 K C 1.783 178.405 176.600 0.037 0.000 1.050 137 K CA 1.949 58.256 56.287 0.034 0.000 0.935 137 K CB -0.321 32.197 32.500 0.029 0.000 0.715 137 K HN 0.657 nan 8.250 nan 0.000 0.439 138 E N 0.166 120.391 120.200 0.041 0.000 2.077 138 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 138 E C 2.033 178.665 176.600 0.053 0.000 0.989 138 E CA 1.360 57.784 56.400 0.040 0.000 0.800 138 E CB -0.220 29.501 29.700 0.034 0.000 0.746 138 E HN 0.240 nan 8.360 nan 0.000 0.452 139 L N 0.850 122.114 121.223 0.068 0.000 2.083 139 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 139 L C 2.470 179.406 176.870 0.110 0.000 1.083 139 L CA 0.695 55.594 54.840 0.098 0.000 0.752 139 L CB -0.448 41.689 42.059 0.131 0.000 0.899 139 L HN 0.044 nan 8.230 nan 0.000 0.433 140 V N -0.037 119.925 119.914 0.081 0.000 2.515 140 V HA -0.195 3.923 4.120 -0.003 0.000 0.250 140 V C 2.102 178.237 176.094 0.068 0.000 1.058 140 V CA 1.507 63.850 62.300 0.072 0.000 1.064 140 V CB -0.646 31.195 31.823 0.030 0.000 0.675 140 V HN 0.496 nan 8.190 nan 0.000 0.461 141 N N 0.264 118.997 118.700 0.054 0.000 2.270 141 N HA -0.076 4.662 4.740 -0.003 0.000 0.181 141 N C 1.751 177.291 175.510 0.050 0.000 1.016 141 N CA 0.894 53.971 53.050 0.045 0.000 0.870 141 N CB -0.155 38.353 38.487 0.035 0.000 0.979 141 N HN 0.420 nan 8.380 nan 0.000 0.431 142 K N 0.064 120.498 120.400 0.058 0.000 2.166 142 K HA 0.082 4.400 4.320 -0.003 0.000 0.201 142 K C 1.711 178.352 176.600 0.069 0.000 1.052 142 K CA 1.186 57.506 56.287 0.056 0.000 0.969 142 K CB -0.373 32.159 32.500 0.053 0.000 0.761 142 K HN 0.382 nan 8.250 nan 0.000 0.459 143 T N -3.228 111.385 114.554 0.100 0.000 3.040 143 T HA 0.166 4.514 4.350 -0.003 0.000 0.266 143 T C 0.473 175.265 174.700 0.154 0.000 1.005 143 T CA -0.145 62.029 62.100 0.123 0.000 0.906 143 T CB -0.177 68.789 68.868 0.164 0.000 1.082 143 T HN 0.279 nan 8.240 nan 0.000 0.531 144 N N -0.322 118.462 118.700 0.140 0.000 2.800 144 N HA -0.174 4.564 4.740 -0.003 0.000 0.250 144 N C -0.840 174.806 175.510 0.226 0.000 1.078 144 N CA 0.525 53.660 53.050 0.141 0.000 0.804 144 N CB -0.794 37.761 38.487 0.112 0.000 1.135 144 N HN 0.644 nan 8.380 nan 0.000 0.565 145 F N -0.076 119.921 119.950 0.079 0.000 2.641 145 F HA 0.676 5.203 4.527 -0.001 0.000 0.308 145 F C -1.464 174.422 175.800 0.143 0.000 1.105 145 F CA -0.597 57.461 58.000 0.096 0.000 0.964 145 F CB 1.827 40.882 39.000 0.090 0.000 1.294 145 F HN -0.242 nan 8.300 nan 0.000 0.442 146 V N 5.913 125.327 119.914 -0.833 0.000 3.023 146 V HA 0.483 4.601 4.120 -0.003 0.000 0.294 146 V C -2.156 173.561 176.094 -0.628 0.000 1.324 146 V CA -0.705 61.355 62.300 -0.401 0.000 0.979 146 V CB 2.082 33.847 31.823 -0.096 0.000 1.093 146 V HN 0.708 nan 8.190 nan 0.000 0.434 147 F N 6.579 126.352 119.950 -0.295 0.000 2.427 147 F HA 0.698 5.224 4.527 -0.000 0.000 0.346 147 F C -0.692 175.094 175.800 -0.024 0.000 1.120 147 F CA -0.795 57.083 58.000 -0.202 0.000 1.033 147 F CB 1.301 40.226 39.000 -0.125 0.000 1.126 147 F HN 0.404 nan 8.300 nan 0.000 0.462 148 L N 8.319 129.138 121.223 -0.674 0.000 2.287 148 L HA 0.262 4.600 4.340 -0.003 0.000 0.280 148 L C -0.306 176.232 176.870 -0.553 0.000 1.055 148 L CA -0.430 53.993 54.840 -0.696 0.000 0.863 148 L CB 0.469 42.048 42.059 -0.799 0.000 1.245 148 L HN 0.646 nan 8.230 nan 0.000 0.432 149 F N 2.838 122.572 119.950 -0.359 0.000 2.506 149 F HA 0.047 4.573 4.527 -0.002 0.000 0.369 149 F C 1.542 177.495 175.800 0.254 0.000 1.114 149 F CA -0.563 57.404 58.000 -0.054 0.000 1.121 149 F CB 1.190 40.429 39.000 0.398 0.000 1.104 149 F HN 0.716 nan 8.300 nan 0.000 0.564 150 A N 4.926 128.059 122.820 0.521 0.000 1.903 150 A HA -0.291 4.028 4.320 -0.003 0.000 0.219 150 A C 2.026 179.703 177.584 0.154 0.000 1.191 150 A CA 2.040 54.315 52.037 0.397 0.000 0.638 150 A CB -0.645 18.444 19.000 0.148 0.000 0.823 150 A HN 0.896 nan 8.150 nan 0.000 0.451 151 Q N -1.918 117.736 119.800 -0.243 0.000 2.112 151 Q HA -0.235 4.103 4.340 -0.003 0.000 0.206 151 Q C 1.863 177.498 176.000 -0.609 0.000 0.987 151 Q CA 2.092 57.545 55.803 -0.584 0.000 0.858 151 Q CB -0.328 27.720 28.738 -1.150 0.000 0.905 151 Q HN 0.894 nan 8.270 nan 0.000 0.420 152 Y N -2.295 117.845 120.300 -0.267 0.000 2.490 152 Y HA -0.059 4.489 4.550 -0.004 0.000 0.285 152 Y C 1.272 177.022 175.900 -0.250 0.000 1.117 152 Y CA 0.456 58.424 58.100 -0.220 0.000 1.262 152 Y CB 0.137 38.465 38.460 -0.219 0.000 1.043 152 Y HN 0.122 nan 8.280 nan 0.000 0.553 153 Y N -1.604 118.716 120.300 0.033 0.000 2.482 153 Y HA 0.073 4.621 4.550 -0.003 0.000 0.270 153 Y C 0.639 176.350 175.900 -0.316 0.000 1.152 153 Y CA 0.542 58.578 58.100 -0.106 0.000 1.292 153 Y CB 0.160 38.545 38.460 -0.125 0.000 1.070 153 Y HN 0.103 nan 8.280 nan 0.000 0.528 154 H N 0.155 119.275 119.070 0.083 0.000 2.439 154 H HA 0.186 4.740 4.556 -0.003 0.000 0.230 154 H C -1.825 173.477 175.328 -0.044 0.000 1.420 154 H CA -1.472 54.600 56.048 0.039 0.000 1.305 154 H CB 0.634 30.443 29.762 0.079 0.000 1.667 154 H HN 0.190 nan 8.280 nan 0.000 0.515 155 P HA -0.176 nan 4.420 nan 0.000 0.216 155 P C 1.576 178.853 177.300 -0.039 0.000 1.153 155 P CA 1.315 64.383 63.100 -0.052 0.000 0.858 155 P CB 0.307 31.971 31.700 -0.060 0.000 0.789 156 A N -0.137 122.676 122.820 -0.011 0.000 2.084 156 A HA -0.179 4.139 4.320 -0.003 0.000 0.221 156 A C 2.175 179.734 177.584 -0.042 0.000 1.161 156 A CA 1.790 53.817 52.037 -0.017 0.000 0.653 156 A CB -1.337 17.667 19.000 0.007 0.000 0.802 156 A HN 0.069 nan 8.150 nan 0.000 0.457 157 M N 0.256 119.829 119.600 -0.044 0.000 2.539 157 M HA -0.146 4.332 4.480 -0.003 0.000 0.261 157 M C 1.892 178.103 176.300 -0.148 0.000 1.069 157 M CA 1.694 56.920 55.300 -0.123 0.000 1.081 157 M CB -0.988 31.543 32.600 -0.116 0.000 1.412 157 M HN 0.761 nan 8.290 nan 0.000 0.482 158 K N -0.978 119.357 120.400 -0.109 0.000 2.365 158 K HA -0.082 4.236 4.320 -0.003 0.000 0.199 158 K C 1.082 177.627 176.600 -0.092 0.000 1.045 158 K CA 0.987 57.212 56.287 -0.104 0.000 0.962 158 K CB -0.307 32.141 32.500 -0.087 0.000 0.759 158 K HN 0.224 nan 8.250 nan 0.000 0.469 159 N N 1.338 119.985 118.700 -0.087 0.000 2.550 159 N HA -0.060 4.678 4.740 -0.003 0.000 0.186 159 N C 1.382 176.843 175.510 -0.082 0.000 1.110 159 N CA 1.285 54.294 53.050 -0.068 0.000 0.912 159 N CB 0.729 39.187 38.487 -0.049 0.000 0.968 159 N HN 0.380 nan 8.380 nan 0.000 0.448 160 V N -4.119 115.712 119.914 -0.139 0.000 3.432 160 V HA 0.488 4.606 4.120 -0.003 0.000 0.298 160 V C 1.849 177.851 176.094 -0.152 0.000 1.464 160 V CA 0.261 62.463 62.300 -0.163 0.000 1.046 160 V CB 0.049 31.670 31.823 -0.336 0.000 0.887 160 V HN -0.012 nan 8.190 nan 0.000 0.441 161 A N 1.659 124.399 122.820 -0.133 0.000 1.883 161 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 161 A C 2.123 179.667 177.584 -0.067 0.000 1.186 161 A CA 2.564 54.538 52.037 -0.105 0.000 0.624 161 A CB -1.018 17.926 19.000 -0.093 0.000 0.822 161 A HN 0.705 nan 8.150 nan 0.000 0.444 162 N N -0.388 118.282 118.700 -0.051 0.000 2.084 162 N HA -0.135 4.603 4.740 -0.003 0.000 0.190 162 N C 1.707 177.204 175.510 -0.020 0.000 1.030 162 N CA 1.533 54.564 53.050 -0.031 0.000 0.849 162 N CB -0.100 38.373 38.487 -0.023 0.000 1.012 162 N HN 0.228 nan 8.380 nan 0.000 0.423 163 V N 1.806 121.709 119.914 -0.018 0.000 2.295 163 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 163 V C 2.528 178.625 176.094 0.006 0.000 1.049 163 V CA 1.558 63.859 62.300 0.003 0.000 1.024 163 V CB -0.546 31.289 31.823 0.020 0.000 0.648 163 V HN 0.348 nan 8.190 nan 0.000 0.447 164 R N -0.120 120.373 120.500 -0.011 0.000 2.083 164 R HA -0.216 4.122 4.340 -0.003 0.000 0.237 164 R C 2.438 178.735 176.300 -0.005 0.000 1.137 164 R CA 1.848 57.947 56.100 -0.001 0.000 0.951 164 R CB -0.408 29.870 30.300 -0.035 0.000 0.851 164 R HN 0.476 nan 8.270 nan 0.000 0.434 165 K N 0.181 120.571 120.400 -0.017 0.000 2.025 165 K HA -0.105 4.214 4.320 -0.003 0.000 0.207 165 K C 1.945 178.543 176.600 -0.004 0.000 1.049 165 K CA 1.809 58.089 56.287 -0.012 0.000 0.933 165 K CB -0.013 32.477 32.500 -0.017 0.000 0.714 165 K HN 0.044 nan 8.250 nan 0.000 0.438 166 T N 2.055 116.607 114.554 -0.002 0.000 2.720 166 T HA -0.140 4.208 4.350 -0.003 0.000 0.268 166 T C 1.804 176.508 174.700 0.007 0.000 1.037 166 T CA 1.351 63.453 62.100 0.002 0.000 1.144 166 T CB -0.160 68.710 68.868 0.003 0.000 0.864 166 T HN 0.159 nan 8.240 nan 0.000 0.444 167 L N 0.411 121.641 121.223 0.012 0.000 2.012 167 L HA -0.007 4.331 4.340 -0.003 0.000 0.210 167 L C 2.305 179.182 176.870 0.013 0.000 1.073 167 L CA 1.263 56.113 54.840 0.016 0.000 0.748 167 L CB -0.973 41.102 42.059 0.027 0.000 0.891 167 L HN 0.568 nan 8.230 nan 0.000 0.431 168 G N 0.586 109.392 108.800 0.010 0.000 2.168 168 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.257 168 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.257 168 G C 0.227 175.131 174.900 0.006 0.000 0.997 168 G CA 0.758 45.861 45.100 0.006 0.000 0.708 168 G HN 0.524 nan 8.290 nan 0.000 0.520 169 I N -3.989 116.588 120.570 0.011 0.000 3.067 169 I HA 0.806 4.974 4.170 -0.003 0.000 0.312 169 I C 0.324 176.448 176.117 0.011 0.000 1.073 169 I CA -1.925 59.381 61.300 0.011 0.000 1.016 169 I CB 1.247 39.256 38.000 0.016 0.000 1.227 169 I HN -0.131 nan 8.210 nan 0.000 0.456 170 R N 1.814 122.317 120.500 0.005 0.000 2.491 170 R HA 0.401 4.739 4.340 -0.003 0.000 0.283 170 R C -0.169 176.140 176.300 0.016 0.000 1.072 170 R CA -0.018 56.080 56.100 -0.003 0.000 1.048 170 R CB 0.943 31.232 30.300 -0.018 0.000 0.983 170 R HN 0.935 nan 8.270 nan 0.000 0.450 171 T N -1.893 112.674 114.554 0.021 0.000 0.000 171 T HA 0.278 4.626 4.350 -0.003 0.000 0.000 171 T C 1.263 175.930 174.700 -0.055 0.000 0.000 171 T CA -0.937 61.168 62.100 0.008 0.000 0.000 171 T CB 0.910 69.829 68.868 0.085 0.000 0.000 171 T HN 0.559 nan 8.240 nan 0.000 0.000 172 I N -0.361 120.089 120.570 -0.199 0.000 2.423 172 I HA -0.062 4.106 4.170 -0.003 0.000 0.254 172 I C 1.637 177.567 176.117 -0.311 0.000 1.151 172 I CA 1.463 62.554 61.300 -0.348 0.000 1.421 172 I CB -0.225 37.354 38.000 -0.703 0.000 1.079 172 I HN 0.676 nan 8.210 nan 0.000 0.431 173 F N 0.903 120.806 119.950 -0.079 0.000 2.365 173 F HA -0.166 4.359 4.527 -0.003 0.000 0.300 173 F C 2.115 177.882 175.800 -0.055 0.000 1.090 173 F CA 0.819 58.800 58.000 -0.031 0.000 1.408 173 F CB -0.469 38.531 39.000 0.000 0.000 1.060 173 F HN 0.190 nan 8.300 nan 0.000 0.534 174 N N 0.818 119.558 118.700 0.068 0.000 2.550 174 N HA -0.028 4.710 4.740 -0.003 0.000 0.186 174 N C 1.498 176.963 175.510 -0.075 0.000 1.110 174 N CA 1.088 54.127 53.050 -0.019 0.000 0.912 174 N CB 0.056 38.497 38.487 -0.076 0.000 0.968 174 N HN 0.464 nan 8.380 nan 0.000 0.448 175 I N -3.454 117.072 120.570 -0.073 0.000 4.147 175 I HA 0.222 4.390 4.170 -0.003 0.000 0.329 175 I C 0.882 176.985 176.117 -0.023 0.000 1.424 175 I CA -0.017 61.231 61.300 -0.087 0.000 1.127 175 I CB -0.046 37.847 38.000 -0.178 0.000 1.128 175 I HN -0.160 nan 8.210 nan 0.000 0.417 176 L N 1.256 122.485 121.223 0.011 0.000 2.477 176 L HA 0.338 4.676 4.340 -0.003 0.000 0.220 176 L C 2.571 179.485 176.870 0.073 0.000 1.106 176 L CA 0.831 55.705 54.840 0.056 0.000 0.851 176 L CB -0.258 41.852 42.059 0.084 0.000 0.994 176 L HN 0.386 nan 8.230 nan 0.000 0.462 177 G N 2.130 110.949 108.800 0.033 0.000 2.553 177 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.218 177 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.218 177 G C -0.428 174.533 174.900 0.101 0.000 1.195 177 G CA 1.065 46.163 45.100 -0.004 0.000 0.779 177 G HN 0.298 nan 8.290 nan 0.000 0.577 178 P HA -0.003 nan 4.420 nan 0.000 0.225 178 P C 1.567 179.007 177.300 0.234 0.000 1.148 178 P CA 0.794 63.993 63.100 0.165 0.000 0.779 178 P CB -0.089 31.670 31.700 0.098 0.000 0.780 179 L N -0.158 121.197 121.223 0.220 0.000 2.592 179 L HA 0.103 4.441 4.340 -0.003 0.000 0.227 179 L C 1.202 178.231 176.870 0.265 0.000 1.127 179 L CA 0.821 55.837 54.840 0.295 0.000 0.884 179 L CB -0.621 41.580 42.059 0.236 0.000 1.065 179 L HN 0.054 nan 8.230 nan 0.000 0.457 180 T N -4.593 110.117 114.554 0.260 0.000 3.374 180 T HA 0.128 4.476 4.350 -0.003 0.000 0.267 180 T C 0.259 175.051 174.700 0.153 0.000 0.996 180 T CA -0.599 61.639 62.100 0.230 0.000 0.977 180 T CB -0.599 68.395 68.868 0.210 0.000 1.149 180 T HN 0.051 nan 8.240 nan 0.000 0.517 181 N N 2.917 121.657 118.700 0.068 0.000 2.374 181 N HA 0.084 4.822 4.740 -0.003 0.000 0.269 181 N C -1.622 173.735 175.510 -0.256 0.000 1.310 181 N CA -1.160 51.773 53.050 -0.194 0.000 0.877 181 N CB 0.811 39.292 38.487 -0.010 0.000 1.096 181 N HN 0.079 nan 8.380 nan 0.000 0.484 182 P HA -0.079 nan 4.420 nan 0.000 0.225 182 P C -0.095 177.082 177.300 -0.204 0.000 1.148 182 P CA 0.854 63.771 63.100 -0.305 0.000 0.779 182 P CB 0.286 31.726 31.700 -0.433 0.000 0.780 183 A N -1.001 121.696 122.820 -0.205 0.000 2.387 183 A HA 0.208 4.526 4.320 -0.003 0.000 0.234 183 A C 0.724 178.254 177.584 -0.089 0.000 1.253 183 A CA 0.096 52.055 52.037 -0.130 0.000 0.894 183 A CB -0.986 17.935 19.000 -0.131 0.000 0.963 183 A HN 0.112 nan 8.150 nan 0.000 0.508 184 N N -0.792 117.849 118.700 -0.099 0.000 2.714 184 N HA -0.186 4.552 4.740 -0.003 0.000 0.253 184 N C -0.055 175.405 175.510 -0.084 0.000 1.024 184 N CA 0.781 53.767 53.050 -0.107 0.000 0.726 184 N CB -1.678 36.746 38.487 -0.104 0.000 0.908 184 N HN 0.782 nan 8.380 nan 0.000 0.542 185 A N 0.915 123.721 122.820 -0.023 0.000 2.488 185 A HA 0.267 4.585 4.320 -0.003 0.000 0.249 185 A C 1.286 178.907 177.584 0.063 0.000 1.083 185 A CA -0.018 52.053 52.037 0.057 0.000 0.768 185 A CB 0.452 19.524 19.000 0.119 0.000 1.017 185 A HN 0.350 nan 8.150 nan 0.000 0.496 186 K N 1.193 121.603 120.400 0.018 0.000 2.361 186 K HA 0.061 4.380 4.320 -0.003 0.000 0.196 186 K C -0.779 175.720 176.600 -0.169 0.000 1.039 186 K CA 0.883 57.084 56.287 -0.144 0.000 1.001 186 K CB -0.006 32.273 32.500 -0.368 0.000 0.795 186 K HN 0.733 nan 8.250 nan 0.000 0.495 187 Y N 0.622 121.047 120.300 0.207 0.000 2.364 187 Y HA 0.442 4.990 4.550 -0.003 0.000 0.340 187 Y C 0.183 176.173 175.900 0.151 0.000 0.975 187 Y CA -0.890 57.308 58.100 0.163 0.000 1.089 187 Y CB 1.866 40.385 38.460 0.098 0.000 1.192 187 Y HN -0.097 nan 8.280 nan 0.000 0.454 188 Q N 2.229 122.156 119.800 0.211 0.000 2.527 188 Q HA 0.580 4.919 4.340 -0.003 0.000 0.280 188 Q C -2.516 173.527 176.000 0.071 0.000 0.977 188 Q CA -1.023 54.854 55.803 0.125 0.000 0.837 188 Q CB 2.164 30.947 28.738 0.075 0.000 1.454 188 Q HN 0.684 nan 8.270 nan 0.000 0.387 189 L N 3.564 124.836 121.223 0.083 0.000 2.316 189 L HA 0.623 4.961 4.340 -0.003 0.000 0.280 189 L C -1.564 175.339 176.870 0.056 0.000 1.006 189 L CA -0.183 54.704 54.840 0.079 0.000 0.836 189 L CB 1.443 43.561 42.059 0.097 0.000 1.221 189 L HN 0.860 nan 8.230 nan 0.000 0.418 190 M N 4.788 124.409 119.600 0.036 0.000 2.085 190 M HA 0.609 5.087 4.480 -0.003 0.000 0.309 190 M C -0.104 176.239 176.300 0.071 0.000 0.947 190 M CA -0.492 54.833 55.300 0.041 0.000 0.918 190 M CB 1.048 33.645 32.600 -0.004 0.000 1.504 190 M HN 0.785 nan 8.290 nan 0.000 0.420 191 G N 3.647 112.499 108.800 0.087 0.000 2.415 191 G HA2 0.521 4.479 3.960 -0.003 0.000 0.269 191 G HA3 0.521 4.479 3.960 -0.003 0.000 0.269 191 G C -0.685 174.309 174.900 0.157 0.000 1.209 191 G CA -0.494 44.680 45.100 0.123 0.000 0.835 191 G HN 0.766 nan 8.290 nan 0.000 0.534 192 V N 1.083 121.127 119.914 0.216 0.000 2.769 192 V HA 0.667 4.786 4.120 -0.003 0.000 0.312 192 V C 0.599 176.928 176.094 0.391 0.000 1.061 192 V CA -1.030 61.420 62.300 0.250 0.000 0.931 192 V CB 1.614 33.537 31.823 0.167 0.000 1.010 192 V HN 0.874 nan 8.190 nan 0.000 0.433 193 F N 1.931 121.993 119.950 0.187 0.000 2.811 193 F HA 0.571 5.096 4.527 -0.004 0.000 0.301 193 F C 0.718 176.690 175.800 0.287 0.000 1.151 193 F CA 0.431 58.595 58.000 0.274 0.000 1.412 193 F CB -0.137 38.949 39.000 0.144 0.000 1.113 193 F HN 0.753 nan 8.300 nan 0.000 0.579 194 S N -0.385 114.860 115.700 -0.759 0.000 2.533 194 S HA 0.270 4.738 4.470 -0.003 0.000 0.271 194 S C 0.259 174.162 174.600 -1.163 0.000 1.143 194 S CA -0.944 56.550 58.200 -1.178 0.000 0.891 194 S CB 1.829 64.338 63.200 -1.151 0.000 1.105 194 S HN 0.237 nan 8.310 nan 0.000 0.468 195 K N 1.343 120.879 120.400 -1.440 0.000 2.044 195 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 195 K C 1.096 177.386 176.600 -0.516 0.000 1.049 195 K CA 2.071 57.816 56.287 -0.903 0.000 0.927 195 K CB -0.289 31.762 32.500 -0.749 0.000 0.713 195 K HN 0.688 nan 8.250 nan 0.000 0.443 196 D N -0.092 120.010 120.400 -0.497 0.000 2.116 196 D HA -0.183 4.455 4.640 -0.003 0.000 0.193 196 D C 1.832 177.926 176.300 -0.343 0.000 0.998 196 D CA 1.202 54.965 54.000 -0.394 0.000 0.836 196 D CB -0.169 40.365 40.800 -0.442 0.000 0.951 196 D HN 0.317 nan 8.370 nan 0.000 0.449 197 H N 0.039 118.935 119.070 -0.289 0.000 2.521 197 H HA 0.004 4.558 4.556 -0.003 0.000 0.286 197 H C 2.318 177.577 175.328 -0.114 0.000 1.034 197 H CA 0.169 56.117 56.048 -0.166 0.000 1.278 197 H CB -0.077 29.604 29.762 -0.135 0.000 1.386 197 H HN 0.213 nan 8.280 nan 0.000 0.567 198 L N 0.305 121.495 121.223 -0.055 0.000 2.046 198 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 198 L C 2.432 179.301 176.870 -0.001 0.000 1.077 198 L CA 1.498 56.330 54.840 -0.013 0.000 0.747 198 L CB -0.144 41.889 42.059 -0.042 0.000 0.896 198 L HN 0.249 nan 8.230 nan 0.000 0.432 199 D N -0.355 120.020 120.400 -0.042 0.000 2.123 199 D HA -0.178 4.460 4.640 -0.003 0.000 0.200 199 D C 2.171 178.467 176.300 -0.007 0.000 0.976 199 D CA 1.034 55.016 54.000 -0.030 0.000 0.831 199 D CB 0.305 41.068 40.800 -0.061 0.000 0.974 199 D HN 0.230 nan 8.370 nan 0.000 0.469 200 L N 0.995 122.215 121.223 -0.006 0.000 2.027 200 L HA -0.071 4.267 4.340 -0.003 0.000 0.206 200 L C 2.312 179.220 176.870 0.064 0.000 1.074 200 L CA 1.425 56.281 54.840 0.027 0.000 0.745 200 L CB -0.749 41.329 42.059 0.032 0.000 0.898 200 L HN 0.034 nan 8.230 nan 0.000 0.433 201 L N -0.333 120.942 121.223 0.087 0.000 2.201 201 L HA -0.108 4.230 4.340 -0.003 0.000 0.212 201 L C 2.610 179.524 176.870 0.074 0.000 1.105 201 L CA 1.145 56.036 54.840 0.085 0.000 0.775 201 L CB -0.752 41.357 42.059 0.083 0.000 0.913 201 L HN 0.541 nan 8.230 nan 0.000 0.440 202 S N -0.529 115.209 115.700 0.063 0.000 2.414 202 S HA -0.118 4.350 4.470 -0.003 0.000 0.227 202 S C 1.912 176.570 174.600 0.098 0.000 1.022 202 S CA 0.436 58.676 58.200 0.067 0.000 0.958 202 S CB -0.100 63.130 63.200 0.051 0.000 0.797 202 S HN 0.352 nan 8.310 nan 0.000 0.493 203 K N 1.357 121.806 120.400 0.081 0.000 2.103 203 K HA 0.076 4.394 4.320 -0.003 0.000 0.204 203 K C 2.492 179.193 176.600 0.168 0.000 1.052 203 K CA 1.323 57.672 56.287 0.105 0.000 0.945 203 K CB -0.276 32.257 32.500 0.056 0.000 0.722 203 K HN 0.362 nan 8.250 nan 0.000 0.443 204 S N 1.328 117.106 115.700 0.130 0.000 2.348 204 S HA -0.190 4.278 4.470 -0.003 0.000 0.221 204 S C 2.230 176.935 174.600 0.175 0.000 1.033 204 S CA 1.352 59.633 58.200 0.135 0.000 1.010 204 S CB -0.383 62.882 63.200 0.109 0.000 0.891 204 S HN 0.435 nan 8.310 nan 0.000 0.442 205 A N 0.792 123.719 122.820 0.177 0.000 1.948 205 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 205 A C 1.951 179.700 177.584 0.275 0.000 1.177 205 A CA 1.906 54.076 52.037 0.221 0.000 0.636 205 A CB -1.125 17.915 19.000 0.067 0.000 0.815 205 A HN 0.588 nan 8.150 nan 0.000 0.449 206 Y N 0.724 121.092 120.300 0.113 0.000 2.384 206 Y HA -0.160 4.388 4.550 -0.003 0.000 0.289 206 Y C 1.730 177.690 175.900 0.099 0.000 1.152 206 Y CA 2.043 60.203 58.100 0.100 0.000 1.258 206 Y CB -0.046 38.453 38.460 0.065 0.000 0.979 206 Y HN 0.499 nan 8.280 nan 0.000 0.549 207 E N -0.743 119.491 120.200 0.057 0.000 2.501 207 E HA 0.146 4.494 4.350 -0.003 0.000 0.201 207 E C 0.940 177.536 176.600 -0.006 0.000 1.016 207 E CA -0.043 56.335 56.400 -0.037 0.000 0.920 207 E CB 0.186 29.912 29.700 0.043 0.000 1.023 207 E HN 0.428 nan 8.360 nan 0.000 0.474 208 L N 0.874 122.138 121.223 0.068 0.000 2.685 208 L HA 0.111 4.449 4.340 -0.003 0.000 0.233 208 L C -0.087 176.696 176.870 -0.144 0.000 1.173 208 L CA -0.156 54.703 54.840 0.031 0.000 0.961 208 L CB -0.083 42.090 42.059 0.192 0.000 1.217 208 L HN 0.051 nan 8.230 nan 0.000 0.478 209 D N 0.235 120.568 120.400 -0.113 0.000 2.746 209 D HA -0.251 4.388 4.640 -0.003 0.000 0.241 209 D C -0.383 175.758 176.300 -0.265 0.000 1.140 209 D CA 0.580 54.474 54.000 -0.178 0.000 0.707 209 D CB -0.956 39.733 40.800 -0.186 0.000 1.034 209 D HN 0.062 nan 8.370 nan 0.000 0.423 210 F N -0.025 119.865 119.950 -0.099 0.000 2.408 210 F HA 0.458 4.983 4.527 -0.003 0.000 0.325 210 F C 1.880 177.581 175.800 -0.166 0.000 1.082 210 F CA -0.845 57.081 58.000 -0.122 0.000 1.032 210 F CB 0.714 39.669 39.000 -0.074 0.000 1.259 210 F HN -0.147 nan 8.300 nan 0.000 0.503 211 N N 0.472 119.121 118.700 -0.085 0.000 2.305 211 N HA 0.020 4.758 4.740 -0.003 0.000 0.179 211 N C -0.521 174.941 175.510 -0.080 0.000 1.019 211 N CA 0.773 53.704 53.050 -0.198 0.000 0.869 211 N CB 0.183 38.332 38.487 -0.564 0.000 1.000 211 N HN 0.444 nan 8.380 nan 0.000 0.431 212 K N 0.311 120.673 120.400 -0.063 0.000 2.636 212 K HA 0.275 4.593 4.320 -0.003 0.000 0.286 212 K C -2.036 174.600 176.600 0.060 0.000 1.100 212 K CA -0.265 56.059 56.287 0.060 0.000 0.991 212 K CB 0.664 33.247 32.500 0.139 0.000 1.323 212 K HN -0.003 nan 8.250 nan 0.000 0.478 213 I N 5.774 126.331 120.570 -0.022 0.000 2.433 213 I HA 0.514 4.682 4.170 -0.003 0.000 0.292 213 I C -1.284 174.815 176.117 -0.030 0.000 1.001 213 I CA -1.033 60.173 61.300 -0.157 0.000 1.119 213 I CB 1.040 38.661 38.000 -0.631 0.000 1.289 213 I HN 0.639 nan 8.210 nan 0.000 0.438 214 I N 8.053 128.639 120.570 0.028 0.000 2.355 214 I HA 0.292 4.460 4.170 -0.003 0.000 0.288 214 I C -1.035 175.120 176.117 0.064 0.000 0.999 214 I CA -0.733 60.624 61.300 0.094 0.000 1.163 214 I CB 1.553 39.663 38.000 0.184 0.000 1.316 214 I HN 0.419 nan 8.210 nan 0.000 0.454 215 L N 7.817 129.079 121.223 0.065 0.000 2.307 215 L HA 0.640 4.978 4.340 -0.003 0.000 0.282 215 L C -0.022 176.915 176.870 0.112 0.000 1.051 215 L CA -0.579 54.304 54.840 0.072 0.000 0.804 215 L CB 1.589 43.684 42.059 0.060 0.000 1.197 215 L HN 0.398 nan 8.230 nan 0.000 0.431 216 V N 0.114 120.106 119.914 0.131 0.000 3.007 216 V HA 0.674 4.792 4.120 -0.003 0.000 0.311 216 V C -1.710 174.528 176.094 0.240 0.000 1.120 216 V CA -0.869 61.529 62.300 0.164 0.000 0.980 216 V CB 1.991 33.879 31.823 0.109 0.000 1.033 216 V HN 0.628 nan 8.190 nan 0.000 0.429 217 Y N 1.742 122.127 120.300 0.141 0.000 2.361 217 Y HA 0.833 5.382 4.550 -0.002 0.000 0.328 217 Y C -0.019 176.014 175.900 0.222 0.000 1.044 217 Y CA -0.113 58.070 58.100 0.140 0.000 1.085 217 Y CB 1.763 40.266 38.460 0.072 0.000 1.194 217 Y HN 1.215 nan 8.280 nan 0.000 0.438 218 G N 4.546 113.103 108.800 -0.405 0.000 2.453 218 G HA2 0.484 4.443 3.960 -0.003 0.000 0.323 218 G HA3 0.484 4.443 3.960 -0.003 0.000 0.323 218 G C -1.227 173.432 174.900 -0.403 0.000 1.198 218 G CA -0.943 44.008 45.100 -0.249 0.000 0.959 218 G HN 0.665 nan 8.290 nan 0.000 0.482 219 E N 1.337 121.447 120.200 -0.150 0.000 2.392 219 E HA 0.126 4.474 4.350 -0.003 0.000 0.259 219 E C -1.564 174.975 176.600 -0.101 0.000 1.108 219 E CA -1.427 54.913 56.400 -0.099 0.000 0.916 219 E CB 1.583 31.295 29.700 0.020 0.000 0.989 219 E HN 0.290 nan 8.360 nan 0.000 0.432 220 P HA 0.060 nan 4.420 nan 0.000 0.255 220 P C -0.098 177.186 177.300 -0.026 0.000 1.357 220 P CA 0.301 63.380 63.100 -0.035 0.000 0.839 220 P CB 0.202 31.889 31.700 -0.021 0.000 1.356 221 G N 0.735 109.457 108.800 -0.130 0.000 2.508 221 G HA2 0.099 4.057 3.960 -0.003 0.000 0.232 221 G HA3 0.099 4.057 3.960 -0.003 0.000 0.232 221 G C -0.578 174.311 174.900 -0.017 0.000 1.450 221 G CA -0.444 44.625 45.100 -0.051 0.000 0.923 221 G HN 0.401 nan 8.290 nan 0.000 0.559 222 I N -2.315 118.147 120.570 -0.181 0.000 2.969 222 I HA 0.775 4.943 4.170 -0.003 0.000 0.307 222 I C -0.644 175.486 176.117 0.022 0.000 1.149 222 I CA -1.466 59.840 61.300 0.010 0.000 1.008 222 I CB 2.386 40.409 38.000 0.039 0.000 1.232 222 I HN 0.042 nan 8.210 nan 0.000 0.435 223 D N 2.828 123.320 120.400 0.154 0.000 2.896 223 D HA 0.340 4.978 4.640 -0.003 0.000 0.240 223 D C -0.398 175.974 176.300 0.119 0.000 1.193 223 D CA -0.030 54.078 54.000 0.179 0.000 0.983 223 D CB 0.077 41.008 40.800 0.217 0.000 1.074 223 D HN 0.592 nan 8.370 nan 0.000 0.496 224 E N -0.696 119.558 120.200 0.091 0.000 2.454 224 E HA 0.260 4.608 4.350 -0.003 0.000 0.279 224 E C -0.608 176.039 176.600 0.078 0.000 1.029 224 E CA -1.068 55.381 56.400 0.082 0.000 0.831 224 E CB 1.746 31.538 29.700 0.154 0.000 1.405 224 E HN -0.065 nan 8.360 nan 0.000 0.463 225 V N 1.443 121.395 119.914 0.065 0.000 2.572 225 V HA 0.035 4.153 4.120 -0.003 0.000 0.291 225 V C 0.776 176.946 176.094 0.127 0.000 1.039 225 V CA 0.111 62.451 62.300 0.067 0.000 1.055 225 V CB 1.161 33.001 31.823 0.028 0.000 0.969 225 V HN 0.622 nan 8.190 nan 0.000 0.482 226 S N 7.176 122.919 115.700 0.072 0.000 2.516 226 S HA 0.171 4.639 4.470 -0.003 0.000 0.282 226 S C -0.976 173.656 174.600 0.053 0.000 1.286 226 S CA -0.847 57.379 58.200 0.043 0.000 1.066 226 S CB 0.745 63.937 63.200 -0.013 0.000 0.884 226 S HN 0.736 nan 8.310 nan 0.000 0.491 227 P HA 0.146 nan 4.420 nan 0.000 0.255 227 P C 0.912 178.157 177.300 -0.091 0.000 1.248 227 P CA 0.249 63.307 63.100 -0.070 0.000 0.807 227 P CB -0.148 31.343 31.700 -0.348 0.000 1.150 228 I N -5.768 114.754 120.570 -0.079 0.000 4.323 228 I HA 0.513 4.681 4.170 -0.003 0.000 0.328 228 I C 0.817 176.909 176.117 -0.042 0.000 1.310 228 I CA -0.095 61.162 61.300 -0.071 0.000 1.186 228 I CB 0.589 38.539 38.000 -0.084 0.000 1.130 228 I HN -0.132 nan 8.210 nan 0.000 0.411 229 G N 1.137 109.919 108.800 -0.031 0.000 3.078 229 G HA2 0.216 4.174 3.960 -0.003 0.000 0.131 229 G HA3 0.216 4.174 3.960 -0.003 0.000 0.131 229 G C -1.333 173.537 174.900 -0.049 0.000 1.219 229 G CA -0.471 44.611 45.100 -0.031 0.000 1.319 229 G HN 0.099 nan 8.290 nan 0.000 0.653 230 N N 0.821 119.474 118.700 -0.078 0.000 2.503 230 N HA 0.580 5.318 4.740 -0.003 0.000 0.267 230 N C -0.809 174.586 175.510 -0.192 0.000 1.214 230 N CA 0.430 53.361 53.050 -0.198 0.000 0.959 230 N CB 1.368 39.651 38.487 -0.339 0.000 1.142 230 N HN 0.317 nan 8.380 nan 0.000 0.455 231 T N 1.447 115.819 114.554 -0.303 0.000 2.881 231 T HA 0.482 4.830 4.350 -0.003 0.000 0.290 231 T C -0.904 173.632 174.700 -0.274 0.000 1.000 231 T CA -0.416 61.594 62.100 -0.149 0.000 0.978 231 T CB 0.324 69.152 68.868 -0.066 0.000 0.997 231 T HN 0.145 nan 8.240 nan 0.000 0.443 232 F N 4.442 124.426 119.950 0.056 0.000 2.388 232 F HA 0.646 5.171 4.527 -0.004 0.000 0.358 232 F C 0.437 176.283 175.800 0.076 0.000 1.122 232 F CA -1.192 56.853 58.000 0.074 0.000 1.056 232 F CB 0.919 39.992 39.000 0.122 0.000 1.155 232 F HN 0.401 nan 8.300 nan 0.000 0.461 233 M N 1.793 121.499 119.600 0.176 0.000 2.690 233 M HA 0.725 5.203 4.480 -0.003 0.000 0.302 233 M C -1.459 174.921 176.300 0.133 0.000 1.234 233 M CA -0.897 54.489 55.300 0.144 0.000 0.853 233 M CB 2.790 35.447 32.600 0.095 0.000 1.748 233 M HN 0.184 nan 8.290 nan 0.000 0.469 234 K N 2.370 122.843 120.400 0.122 0.000 2.426 234 K HA 0.602 4.920 4.320 -0.003 0.000 0.254 234 K C -1.547 175.123 176.600 0.117 0.000 0.936 234 K CA -0.294 56.056 56.287 0.104 0.000 0.801 234 K CB 2.561 35.109 32.500 0.080 0.000 1.139 234 K HN 0.811 nan 8.250 nan 0.000 0.424 235 I N 3.354 124.002 120.570 0.130 0.000 2.330 235 I HA 0.193 4.361 4.170 -0.003 0.000 0.286 235 I C -0.166 176.025 176.117 0.124 0.000 1.025 235 I CA -1.024 60.368 61.300 0.153 0.000 1.197 235 I CB 1.408 39.535 38.000 0.213 0.000 1.358 235 I HN 0.065 nan 8.210 nan 0.000 0.467 236 V N 5.706 125.689 119.914 0.114 0.000 2.481 236 V HA 0.638 4.756 4.120 -0.003 0.000 0.286 236 V C 0.220 176.412 176.094 0.163 0.000 1.042 236 V CA -0.145 62.245 62.300 0.151 0.000 0.928 236 V CB 1.600 33.514 31.823 0.153 0.000 0.986 236 V HN 0.930 nan 8.190 nan 0.000 0.462 237 S N 3.230 119.062 115.700 0.221 0.000 2.636 237 S HA 0.438 4.906 4.470 -0.003 0.000 0.268 237 S C 0.255 174.979 174.600 0.206 0.000 1.159 237 S CA -1.015 57.285 58.200 0.167 0.000 0.815 237 S CB 1.605 64.876 63.200 0.118 0.000 1.130 237 S HN 0.394 nan 8.310 nan 0.000 0.471 238 K N 1.046 121.507 120.400 0.102 0.000 2.173 238 K HA -0.111 4.207 4.320 -0.003 0.000 0.207 238 K C 1.880 178.579 176.600 0.164 0.000 1.046 238 K CA 1.508 57.833 56.287 0.063 0.000 0.929 238 K CB -0.423 32.090 32.500 0.022 0.000 0.720 238 K HN 0.596 nan 8.250 nan 0.000 0.453 239 R N -0.057 120.542 120.500 0.166 0.000 2.090 239 R HA 0.014 4.352 4.340 -0.003 0.000 0.228 239 R C 1.338 177.750 176.300 0.186 0.000 1.110 239 R CA 0.929 57.119 56.100 0.149 0.000 0.973 239 R CB 0.079 30.436 30.300 0.095 0.000 0.869 239 R HN 0.317 nan 8.270 nan 0.000 0.440 240 G N -0.040 108.902 108.800 0.236 0.000 2.351 240 G HA2 0.156 4.114 3.960 -0.003 0.000 0.279 240 G HA3 0.156 4.114 3.960 -0.003 0.000 0.279 240 G C -1.615 173.278 174.900 -0.011 0.000 1.297 240 G CA -1.016 44.100 45.100 0.026 0.000 0.886 240 G HN 0.003 nan 8.290 nan 0.000 0.493 241 I N 1.360 121.848 120.570 -0.136 0.000 2.355 241 I HA 0.399 4.567 4.170 -0.003 0.000 0.288 241 I C 0.024 176.137 176.117 -0.006 0.000 0.999 241 I CA -0.424 60.845 61.300 -0.052 0.000 1.163 241 I CB 1.772 39.708 38.000 -0.106 0.000 1.316 241 I HN 0.574 nan 8.210 nan 0.000 0.454 242 E N 6.037 126.265 120.200 0.047 0.000 2.216 242 E HA 0.263 4.611 4.350 -0.003 0.000 0.279 242 E C -0.803 175.840 176.600 0.072 0.000 0.997 242 E CA -0.606 55.830 56.400 0.060 0.000 0.817 242 E CB 1.518 31.272 29.700 0.090 0.000 1.096 242 E HN 0.553 nan 8.360 nan 0.000 0.393 243 E N 2.729 122.965 120.200 0.060 0.000 2.266 243 E HA 0.412 4.760 4.350 -0.003 0.000 0.277 243 E C -1.588 175.056 176.600 0.073 0.000 1.018 243 E CA -0.696 55.745 56.400 0.068 0.000 0.840 243 E CB 1.417 31.150 29.700 0.054 0.000 1.082 243 E HN 0.233 nan 8.360 nan 0.000 0.395 244 V N 4.268 124.230 119.914 0.080 0.000 2.777 244 V HA 0.325 4.443 4.120 -0.003 0.000 0.306 244 V C -0.871 175.227 176.094 0.006 0.000 1.112 244 V CA -0.917 61.419 62.300 0.059 0.000 0.917 244 V CB 1.973 33.863 31.823 0.111 0.000 1.018 244 V HN 0.655 nan 8.190 nan 0.000 0.426 245 K N 3.838 124.207 120.400 -0.052 0.000 2.270 245 K HA 0.873 5.191 4.320 -0.003 0.000 0.255 245 K C -1.693 174.792 176.600 -0.192 0.000 0.936 245 K CA -0.593 55.590 56.287 -0.174 0.000 0.809 245 K CB 2.092 34.481 32.500 -0.186 0.000 1.131 245 K HN 0.583 nan 8.250 nan 0.000 0.427 246 L N 2.690 123.750 121.223 -0.272 0.000 2.424 246 L HA 0.529 4.867 4.340 -0.003 0.000 0.258 246 L C -1.569 175.152 176.870 -0.249 0.000 0.995 246 L CA -0.515 54.169 54.840 -0.261 0.000 0.821 246 L CB 2.272 44.123 42.059 -0.345 0.000 1.383 246 L HN 0.783 nan 8.230 nan 0.000 0.410 247 N N 1.046 119.621 118.700 -0.208 0.000 2.335 247 N HA 0.316 5.054 4.740 -0.003 0.000 0.304 247 N C 0.279 175.743 175.510 -0.077 0.000 1.135 247 N CA -0.436 52.533 53.050 -0.135 0.000 0.817 247 N CB 2.184 40.603 38.487 -0.112 0.000 1.294 247 N HN 0.485 nan 8.380 nan 0.000 0.497 248 V N 1.798 121.730 119.914 0.029 0.000 2.720 248 V HA -0.175 3.943 4.120 -0.003 0.000 0.256 248 V C 1.703 177.876 176.094 0.131 0.000 1.082 248 V CA 2.705 65.118 62.300 0.187 0.000 1.101 248 V CB -1.059 30.827 31.823 0.105 0.000 0.693 248 V HN 0.971 nan 8.190 nan 0.000 0.479 249 T N -3.332 111.225 114.554 0.005 0.000 3.035 249 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 249 T C 1.440 176.096 174.700 -0.073 0.000 1.109 249 T CA 1.097 63.180 62.100 -0.027 0.000 1.119 249 T CB -0.506 68.339 68.868 -0.038 0.000 0.900 249 T HN 0.528 nan 8.240 nan 0.000 0.503 250 D N 0.875 121.183 120.400 -0.153 0.000 2.309 250 D HA -0.011 4.627 4.640 -0.003 0.000 0.212 250 D C 0.950 177.071 176.300 -0.299 0.000 0.968 250 D CA 0.691 54.542 54.000 -0.249 0.000 0.882 250 D CB -0.343 40.245 40.800 -0.355 0.000 0.918 250 D HN 0.474 nan 8.370 nan 0.000 0.503 251 F N 0.218 120.083 119.950 -0.142 0.000 2.811 251 F HA 0.216 4.742 4.527 -0.001 0.000 0.301 251 F C 1.809 177.398 175.800 -0.353 0.000 1.151 251 F CA 0.269 58.121 58.000 -0.247 0.000 1.412 251 F CB -0.057 38.702 39.000 -0.402 0.000 1.113 251 F HN -0.041 nan 8.300 nan 0.000 0.579 252 G N 1.789 110.538 108.800 -0.084 0.000 2.225 252 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.264 252 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.264 252 G C -0.053 174.777 174.900 -0.116 0.000 1.060 252 G CA 0.398 45.450 45.100 -0.079 0.000 0.833 252 G HN 0.443 nan 8.290 nan 0.000 0.498 253 I N -0.984 119.515 120.570 -0.118 0.000 3.074 253 I HA 0.721 4.889 4.170 -0.003 0.000 0.310 253 I C -0.167 175.930 176.117 -0.033 0.000 1.153 253 I CA -1.003 60.239 61.300 -0.096 0.000 0.993 253 I CB 2.042 39.928 38.000 -0.190 0.000 1.237 253 I HN 0.054 nan 8.210 nan 0.000 0.443 254 S N 4.619 120.316 115.700 -0.006 0.000 2.585 254 S HA 0.476 4.944 4.470 -0.003 0.000 0.277 254 S C -2.505 172.096 174.600 0.002 0.000 1.241 254 S CA -0.904 57.297 58.200 0.001 0.000 1.041 254 S CB 1.205 64.412 63.200 0.013 0.000 0.987 254 S HN 0.425 nan 8.310 nan 0.000 0.512 255 P HA 0.052 nan 4.420 nan 0.000 0.263 255 P C -0.829 176.441 177.300 -0.050 0.000 1.175 255 P CA 0.429 63.512 63.100 -0.029 0.000 0.761 255 P CB 0.140 31.818 31.700 -0.036 0.000 0.794 256 I N 5.744 126.268 120.570 -0.077 0.000 2.396 256 I HA 0.239 4.407 4.170 -0.003 0.000 0.292 256 I C -1.779 174.210 176.117 -0.213 0.000 0.999 256 I CA -2.511 58.702 61.300 -0.145 0.000 1.310 256 I CB 1.320 39.249 38.000 -0.119 0.000 1.404 256 I HN 0.190 nan 8.210 nan 0.000 0.496 257 P HA 0.099 nan 4.420 nan 0.000 0.275 257 P C 0.864 178.021 177.300 -0.238 0.000 1.276 257 P CA 0.071 63.028 63.100 -0.239 0.000 0.782 257 P CB 0.993 32.543 31.700 -0.249 0.000 0.851 258 I N 2.791 123.241 120.570 -0.200 0.000 2.479 258 I HA -0.329 3.839 4.170 -0.003 0.000 0.258 258 I C 1.342 177.360 176.117 -0.165 0.000 1.165 258 I CA 1.597 62.773 61.300 -0.207 0.000 1.422 258 I CB 0.133 38.034 38.000 -0.166 0.000 1.087 258 I HN 0.261 nan 8.210 nan 0.000 0.441 259 E N 0.370 120.488 120.200 -0.135 0.000 2.204 259 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 259 E C 1.896 178.441 176.600 -0.093 0.000 0.989 259 E CA 0.845 57.187 56.400 -0.098 0.000 0.824 259 E CB -0.087 29.565 29.700 -0.080 0.000 0.756 259 E HN 0.237 nan 8.360 nan 0.000 0.477 260 K N -0.052 120.274 120.400 -0.125 0.000 2.418 260 K HA 0.129 4.447 4.320 -0.003 0.000 0.195 260 K C 0.913 177.476 176.600 -0.062 0.000 1.035 260 K CA 0.395 56.634 56.287 -0.080 0.000 1.003 260 K CB 0.296 32.736 32.500 -0.101 0.000 0.793 260 K HN 0.116 nan 8.250 nan 0.000 0.494 261 L N 0.215 121.366 121.223 -0.120 0.000 2.640 261 L HA 0.312 4.650 4.340 -0.003 0.000 0.230 261 L C 0.042 176.877 176.870 -0.058 0.000 1.123 261 L CA -0.215 54.557 54.840 -0.113 0.000 0.900 261 L CB 0.134 41.985 42.059 -0.347 0.000 1.146 261 L HN -0.027 nan 8.230 nan 0.000 0.484 262 I N 0.034 120.573 120.570 -0.052 0.000 2.385 262 I HA 0.276 4.445 4.170 -0.003 0.000 0.294 262 I C -0.153 175.956 176.117 -0.013 0.000 0.988 262 I CA -0.393 60.891 61.300 -0.028 0.000 1.265 262 I CB 2.138 40.117 38.000 -0.035 0.000 1.388 262 I HN -0.248 nan 8.210 nan 0.000 0.480 263 V N 4.759 124.671 119.914 -0.004 0.000 2.994 263 V HA 0.313 4.431 4.120 -0.003 0.000 0.318 263 V C 0.068 176.159 176.094 -0.006 0.000 1.085 263 V CA -0.490 61.807 62.300 -0.005 0.000 0.998 263 V CB 2.107 33.928 31.823 -0.004 0.000 1.063 263 V HN 0.974 nan 8.190 nan 0.000 0.447 264 N N -0.095 118.601 118.700 -0.008 0.000 2.241 264 N HA 0.260 4.998 4.740 -0.003 0.000 0.238 264 N C -0.501 175.006 175.510 -0.006 0.000 1.244 264 N CA 0.264 53.310 53.050 -0.006 0.000 0.880 264 N CB 0.848 39.331 38.487 -0.006 0.000 1.179 264 N HN 0.689 nan 8.380 nan 0.000 0.513 265 S N -3.030 112.665 115.700 -0.009 0.000 2.686 265 S HA 0.575 5.043 4.470 -0.003 0.000 0.273 265 S C 0.387 174.977 174.600 -0.018 0.000 1.060 265 S CA -0.540 57.654 58.200 -0.010 0.000 0.845 265 S CB 0.407 63.602 63.200 -0.009 0.000 1.086 265 S HN 0.183 nan 8.310 nan 0.000 0.461 266 A N 1.058 123.866 122.820 -0.020 0.000 1.877 266 A HA -0.048 4.270 4.320 -0.003 0.000 0.216 266 A C 1.957 179.517 177.584 -0.040 0.000 1.186 266 A CA 2.074 54.091 52.037 -0.033 0.000 0.620 266 A CB -1.310 17.672 19.000 -0.031 0.000 0.822 266 A HN 1.017 nan 8.150 nan 0.000 0.443 267 E N -0.404 119.777 120.200 -0.031 0.000 2.077 267 E HA -0.276 4.072 4.350 -0.003 0.000 0.193 267 E C 1.679 178.255 176.600 -0.039 0.000 0.989 267 E CA 1.458 57.837 56.400 -0.034 0.000 0.800 267 E CB -0.201 29.485 29.700 -0.023 0.000 0.746 267 E HN 0.567 nan 8.360 nan 0.000 0.452 268 D N -0.306 120.075 120.400 -0.031 0.000 2.117 268 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 268 D C 1.999 178.274 176.300 -0.042 0.000 0.987 268 D CA 1.510 55.491 54.000 -0.031 0.000 0.829 268 D CB -0.342 40.445 40.800 -0.021 0.000 0.961 268 D HN 0.114 nan 8.370 nan 0.000 0.460 269 S N -1.061 114.613 115.700 -0.044 0.000 2.368 269 S HA -0.123 4.345 4.470 -0.003 0.000 0.225 269 S C 2.079 176.623 174.600 -0.092 0.000 1.030 269 S CA 1.487 59.654 58.200 -0.056 0.000 0.999 269 S CB -0.558 62.613 63.200 -0.049 0.000 0.844 269 S HN 0.381 nan 8.310 nan 0.000 0.459 270 A N 1.285 124.048 122.820 -0.094 0.000 1.908 270 A HA -0.023 4.295 4.320 -0.003 0.000 0.218 270 A C 2.103 179.608 177.584 -0.132 0.000 1.181 270 A CA 1.562 53.526 52.037 -0.121 0.000 0.627 270 A CB -0.724 18.221 19.000 -0.092 0.000 0.818 270 A HN 0.636 nan 8.150 nan 0.000 0.445 271 I N -0.670 119.844 120.570 -0.093 0.000 2.286 271 I HA -0.206 3.962 4.170 -0.003 0.000 0.245 271 I C 2.248 178.306 176.117 -0.097 0.000 1.104 271 I CA 1.031 62.281 61.300 -0.083 0.000 1.397 271 I CB -0.214 37.755 38.000 -0.052 0.000 1.072 271 I HN 0.177 nan 8.210 nan 0.000 0.417 272 K N 0.874 121.221 120.400 -0.089 0.000 2.057 272 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 272 K C 2.039 178.554 176.600 -0.142 0.000 1.049 272 K CA 1.504 57.743 56.287 -0.079 0.000 0.931 272 K CB -0.426 32.047 32.500 -0.045 0.000 0.714 272 K HN 0.371 nan 8.250 nan 0.000 0.440 273 I N 0.653 121.084 120.570 -0.231 0.000 2.202 273 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 273 I C 2.291 178.022 176.117 -0.642 0.000 1.091 273 I CA 0.804 61.832 61.300 -0.453 0.000 1.368 273 I CB -0.222 37.466 38.000 -0.520 0.000 1.058 273 I HN -0.163 nan 8.210 nan 0.000 0.410 274 V N 0.797 120.450 119.914 -0.435 0.000 2.407 274 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 274 V C 2.511 178.540 176.094 -0.108 0.000 1.055 274 V CA 1.761 63.895 62.300 -0.277 0.000 1.049 274 V CB -0.780 30.963 31.823 -0.134 0.000 0.662 274 V HN 0.367 nan 8.190 nan 0.000 0.455 275 R N 0.052 120.493 120.500 -0.098 0.000 2.096 275 R HA -0.098 4.240 4.340 -0.003 0.000 0.235 275 R C 2.452 178.747 176.300 -0.008 0.000 1.127 275 R CA 1.400 57.478 56.100 -0.036 0.000 0.968 275 R CB -0.564 29.714 30.300 -0.036 0.000 0.861 275 R HN 0.536 nan 8.270 nan 0.000 0.440 276 A N 0.733 123.529 122.820 -0.039 0.000 1.902 276 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 276 A C 1.992 179.688 177.584 0.186 0.000 1.181 276 A CA 1.144 53.202 52.037 0.035 0.000 0.623 276 A CB -0.733 18.267 19.000 0.001 0.000 0.818 276 A HN 0.291 nan 8.150 nan 0.000 0.443 277 F N -0.483 119.442 119.950 -0.042 0.000 2.234 277 F HA -0.067 4.458 4.527 -0.004 0.000 0.299 277 F C 1.879 177.653 175.800 -0.044 0.000 1.087 277 F CA 0.399 58.369 58.000 -0.050 0.000 1.340 277 F CB -0.119 38.848 39.000 -0.054 0.000 1.031 277 F HN 0.126 nan 8.300 nan 0.000 0.500 278 L N -0.370 120.946 121.223 0.156 0.000 2.552 278 L HA 0.091 4.429 4.340 -0.003 0.000 0.227 278 L C 1.741 178.634 176.870 0.038 0.000 1.146 278 L CA 0.781 55.664 54.840 0.071 0.000 0.858 278 L CB -0.626 41.459 42.059 0.043 0.000 0.969 278 L HN 0.385 nan 8.230 nan 0.000 0.451 279 G N 0.264 109.088 108.800 0.041 0.000 2.157 279 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.248 279 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.248 279 G C 0.675 175.574 174.900 -0.002 0.000 0.979 279 G CA 0.127 45.235 45.100 0.013 0.000 0.650 279 G HN 0.404 nan 8.290 nan 0.000 0.529 280 K N 0.309 120.710 120.400 0.001 0.000 2.577 280 K HA 0.288 4.606 4.320 -0.003 0.000 0.210 280 K C -0.138 176.449 176.600 -0.020 0.000 1.048 280 K CA 0.217 56.497 56.287 -0.011 0.000 1.188 280 K CB 0.458 32.954 32.500 -0.007 0.000 0.910 280 K HN 0.214 nan 8.250 nan 0.000 0.483 281 D N 0.672 121.057 120.400 -0.025 0.000 2.684 281 D HA -0.014 4.624 4.640 -0.003 0.000 0.233 281 D C 0.160 176.436 176.300 -0.041 0.000 1.374 281 D CA 0.048 54.028 54.000 -0.032 0.000 0.906 281 D CB 0.585 41.381 40.800 -0.006 0.000 1.526 281 D HN -0.094 nan 8.370 nan 0.000 0.518 282 E N 0.515 120.645 120.200 -0.117 0.000 2.204 282 E HA -0.113 4.235 4.350 -0.003 0.000 0.195 282 E C 1.047 177.610 176.600 -0.062 0.000 0.990 282 E CA 1.558 57.891 56.400 -0.113 0.000 0.821 282 E CB 0.032 29.629 29.700 -0.172 0.000 0.750 282 E HN 0.659 nan 8.360 nan 0.000 0.477 283 H N -1.632 117.458 119.070 0.033 0.000 2.363 283 H HA -0.008 4.546 4.556 -0.003 0.000 0.301 283 H C 1.985 177.352 175.328 0.065 0.000 1.074 283 H CA 1.203 57.270 56.048 0.031 0.000 1.354 283 H CB 0.291 30.050 29.762 -0.004 0.000 1.397 283 H HN 0.014 nan 8.280 nan 0.000 0.516 284 V N 0.862 120.882 119.914 0.177 0.000 2.427 284 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 284 V C 2.569 178.760 176.094 0.162 0.000 1.051 284 V CA 1.507 63.910 62.300 0.171 0.000 1.048 284 V CB -0.772 31.105 31.823 0.090 0.000 0.666 284 V HN 0.543 nan 8.190 nan 0.000 0.456 285 A N -0.287 122.598 122.820 0.108 0.000 1.902 285 A HA -0.251 4.067 4.320 -0.003 0.000 0.217 285 A C 2.174 179.813 177.584 0.091 0.000 1.181 285 A CA 1.931 54.019 52.037 0.085 0.000 0.623 285 A CB -0.468 18.563 19.000 0.052 0.000 0.818 285 A HN 0.600 nan 8.150 nan 0.000 0.443 286 E N -1.390 118.899 120.200 0.148 0.000 2.077 286 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 286 E C 1.771 178.508 176.600 0.228 0.000 0.989 286 E CA 1.268 57.802 56.400 0.223 0.000 0.800 286 E CB -0.274 29.568 29.700 0.237 0.000 0.746 286 E HN 0.630 nan 8.360 nan 0.000 0.452 287 F N 1.402 121.368 119.950 0.027 0.000 2.126 287 F HA -0.178 4.346 4.527 -0.005 0.000 0.299 287 F C 1.882 177.662 175.800 -0.033 0.000 1.096 287 F CA 1.229 59.218 58.000 -0.019 0.000 1.255 287 F CB -0.341 38.654 39.000 -0.008 0.000 0.997 287 F HN -0.049 nan 8.300 nan 0.000 0.479 288 I N -0.003 120.544 120.570 -0.037 0.000 2.226 288 I HA -0.322 3.846 4.170 -0.003 0.000 0.245 288 I C 2.402 178.450 176.117 -0.114 0.000 1.100 288 I CA 1.443 62.661 61.300 -0.138 0.000 1.374 288 I CB -0.481 37.511 38.000 -0.013 0.000 1.057 288 I HN 0.063 nan 8.210 nan 0.000 0.413 289 K N 0.929 121.277 120.400 -0.088 0.000 2.057 289 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 289 K C 2.083 178.613 176.600 -0.117 0.000 1.050 289 K CA 1.630 57.811 56.287 -0.177 0.000 0.935 289 K CB -0.263 31.952 32.500 -0.475 0.000 0.715 289 K HN 0.439 nan 8.250 nan 0.000 0.439 290 I N -0.948 119.544 120.570 -0.129 0.000 2.361 290 I HA -0.218 3.950 4.170 -0.003 0.000 0.251 290 I C 1.722 177.629 176.117 -0.351 0.000 1.133 290 I CA 1.342 62.291 61.300 -0.585 0.000 1.413 290 I CB -0.324 37.077 38.000 -0.997 0.000 1.073 290 I HN 0.061 nan 8.210 nan 0.000 0.424 291 N N 1.230 119.804 118.700 -0.209 0.000 2.207 291 N HA -0.090 4.648 4.740 -0.003 0.000 0.182 291 N C 1.869 177.365 175.510 -0.023 0.000 1.020 291 N CA 1.956 54.928 53.050 -0.129 0.000 0.858 291 N CB -0.234 38.117 38.487 -0.227 0.000 0.991 291 N HN 0.398 nan 8.380 nan 0.000 0.427 292 T N 1.328 115.868 114.554 -0.023 0.000 2.833 292 T HA -0.024 4.324 4.350 -0.003 0.000 0.269 292 T C 1.966 176.748 174.700 0.136 0.000 1.054 292 T CA 1.038 63.167 62.100 0.049 0.000 1.135 292 T CB -0.153 68.728 68.868 0.023 0.000 0.869 292 T HN 0.293 nan 8.240 nan 0.000 0.466 293 A N 1.016 123.934 122.820 0.163 0.000 1.877 293 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 293 A C 2.548 180.393 177.584 0.435 0.000 1.186 293 A CA 1.416 53.651 52.037 0.330 0.000 0.620 293 A CB -0.970 18.319 19.000 0.482 0.000 0.822 293 A HN 0.371 nan 8.150 nan 0.000 0.443 294 V N -0.225 119.909 119.914 0.366 0.000 2.427 294 V HA -0.205 3.913 4.120 -0.003 0.000 0.248 294 V C 3.018 179.345 176.094 0.389 0.000 1.051 294 V CA 1.766 64.314 62.300 0.414 0.000 1.048 294 V CB -1.203 30.726 31.823 0.176 0.000 0.666 294 V HN 0.620 nan 8.190 nan 0.000 0.456 295 A N -0.073 122.899 122.820 0.254 0.000 1.877 295 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 295 A C 2.114 179.823 177.584 0.209 0.000 1.186 295 A CA 1.601 53.763 52.037 0.207 0.000 0.620 295 A CB -0.561 18.527 19.000 0.146 0.000 0.822 295 A HN 0.384 nan 8.150 nan 0.000 0.443 296 L N -1.703 119.651 121.223 0.219 0.000 2.042 296 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 296 L C 2.276 179.247 176.870 0.169 0.000 1.076 296 L CA 1.685 56.624 54.840 0.165 0.000 0.749 296 L CB -1.535 40.633 42.059 0.181 0.000 0.893 296 L HN 0.519 nan 8.230 nan 0.000 0.432 297 F N 0.329 120.362 119.950 0.138 0.000 2.171 297 F HA -0.178 4.347 4.527 -0.004 0.000 0.300 297 F C 2.324 178.183 175.800 0.099 0.000 1.090 297 F CA 1.167 59.225 58.000 0.098 0.000 1.293 297 F CB -0.279 38.828 39.000 0.177 0.000 1.013 297 F HN 0.071 nan 8.300 nan 0.000 0.486 298 A N 0.194 123.139 122.820 0.208 0.000 1.933 298 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 298 A C 2.191 179.811 177.584 0.059 0.000 1.175 298 A CA 1.602 53.721 52.037 0.136 0.000 0.628 298 A CB -1.101 18.030 19.000 0.219 0.000 0.814 298 A HN 0.455 nan 8.150 nan 0.000 0.444 299 L N -0.865 120.352 121.223 -0.010 0.000 2.552 299 L HA -0.035 4.303 4.340 -0.003 0.000 0.227 299 L C -0.128 176.631 176.870 -0.186 0.000 1.146 299 L CA 0.399 55.140 54.840 -0.165 0.000 0.858 299 L CB -0.435 41.524 42.059 -0.167 0.000 0.969 299 L HN 0.387 nan 8.230 nan 0.000 0.451 300 D N -0.212 120.063 120.400 -0.209 0.000 2.800 300 D HA -0.170 4.468 4.640 -0.003 0.000 0.232 300 D C 1.041 177.221 176.300 -0.200 0.000 1.137 300 D CA 0.328 54.163 54.000 -0.275 0.000 0.718 300 D CB -0.421 40.248 40.800 -0.217 0.000 1.084 300 D HN 0.271 nan 8.370 nan 0.000 0.432 301 R N -0.353 120.041 120.500 -0.177 0.000 2.246 301 R HA 0.097 4.435 4.340 -0.003 0.000 0.199 301 R C 1.084 177.238 176.300 -0.244 0.000 0.984 301 R CA 0.642 56.612 56.100 -0.218 0.000 1.015 301 R CB 0.307 30.450 30.300 -0.262 0.000 0.930 301 R HN 0.393 nan 8.270 nan 0.000 0.475 302 V N -4.957 114.877 119.914 -0.132 0.000 3.040 302 V HA 0.743 4.861 4.120 -0.003 0.000 0.312 302 V C 0.947 177.075 176.094 0.056 0.000 1.115 302 V CA -0.634 61.637 62.300 -0.049 0.000 0.998 302 V CB 1.709 33.544 31.823 0.021 0.000 1.042 302 V HN 0.003 nan 8.190 nan 0.000 0.433 303 G N 0.780 109.616 108.800 0.060 0.000 2.551 303 G HA2 0.262 4.220 3.960 -0.003 0.000 0.216 303 G HA3 0.262 4.220 3.960 -0.003 0.000 0.216 303 G C 0.231 175.222 174.900 0.153 0.000 1.137 303 G CA 0.923 46.081 45.100 0.097 0.000 0.798 303 G HN 1.118 nan 8.290 nan 0.000 0.536 304 D N -2.025 118.388 120.400 0.023 0.000 2.643 304 D HA 0.168 4.806 4.640 -0.003 0.000 0.283 304 D C 0.234 176.365 176.300 -0.281 0.000 1.242 304 D CA -0.865 52.943 54.000 -0.320 0.000 0.863 304 D CB 0.113 40.783 40.800 -0.215 0.000 1.382 304 D HN -0.007 nan 8.370 nan 0.000 0.444 305 F N -0.234 119.593 119.950 -0.205 0.000 2.234 305 F HA -0.036 4.489 4.527 -0.003 0.000 0.299 305 F C 2.692 178.541 175.800 0.081 0.000 1.087 305 F CA 0.504 58.450 58.000 -0.092 0.000 1.340 305 F CB -0.103 38.681 39.000 -0.361 0.000 1.031 305 F HN 0.206 nan 8.300 nan 0.000 0.500 306 R N 1.133 121.722 120.500 0.147 0.000 2.073 306 R HA -0.170 4.168 4.340 -0.003 0.000 0.234 306 R C 2.025 178.475 176.300 0.250 0.000 1.134 306 R CA 1.760 57.969 56.100 0.181 0.000 0.952 306 R CB -0.682 29.660 30.300 0.069 0.000 0.850 306 R HN 0.320 nan 8.270 nan 0.000 0.433 307 E N -1.163 119.140 120.200 0.173 0.000 2.110 307 E HA -0.138 4.211 4.350 -0.003 0.000 0.193 307 E C 1.736 178.485 176.600 0.248 0.000 0.988 307 E CA 1.290 57.797 56.400 0.178 0.000 0.804 307 E CB -0.357 29.408 29.700 0.108 0.000 0.745 307 E HN 0.566 nan 8.360 nan 0.000 0.458 308 G N -0.095 108.876 108.800 0.285 0.000 2.418 308 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.217 308 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.217 308 G C 1.364 176.482 174.900 0.364 0.000 1.158 308 G CA 0.925 46.228 45.100 0.339 0.000 0.771 308 G HN 0.378 nan 8.290 nan 0.000 0.545 309 Y N 1.311 121.792 120.300 0.302 0.000 2.200 309 Y HA -0.053 4.495 4.550 -0.004 0.000 0.290 309 Y C 2.794 178.771 175.900 0.129 0.000 1.137 309 Y CA 2.121 60.354 58.100 0.220 0.000 1.163 309 Y CB -0.017 38.625 38.460 0.305 0.000 0.988 309 Y HN 0.347 nan 8.280 nan 0.000 0.518 310 E N -1.224 119.127 120.200 0.251 0.000 2.077 310 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 310 E C 1.878 178.453 176.600 -0.041 0.000 0.989 310 E CA 1.435 57.882 56.400 0.080 0.000 0.800 310 E CB -0.469 29.328 29.700 0.162 0.000 0.746 310 E HN 0.576 nan 8.360 nan 0.000 0.452 311 Y N 1.090 121.404 120.300 0.023 0.000 2.181 311 Y HA -0.219 4.330 4.550 -0.002 0.000 0.288 311 Y C 2.208 178.104 175.900 -0.006 0.000 1.146 311 Y CA 1.381 59.547 58.100 0.109 0.000 1.164 311 Y CB -0.333 38.206 38.460 0.132 0.000 0.982 311 Y HN 0.006 nan 8.280 nan 0.000 0.515 312 A N -0.531 122.310 122.820 0.035 0.000 2.070 312 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 312 A C 2.066 179.495 177.584 -0.257 0.000 1.159 312 A CA 1.802 53.774 52.037 -0.107 0.000 0.656 312 A CB -0.749 18.177 19.000 -0.123 0.000 0.800 312 A HN 0.553 nan 8.150 nan 0.000 0.453 313 D N -1.056 119.124 120.400 -0.367 0.000 2.144 313 D HA -0.142 4.497 4.640 -0.003 0.000 0.200 313 D C 1.557 177.663 176.300 -0.323 0.000 0.978 313 D CA 1.048 54.816 54.000 -0.385 0.000 0.833 313 D CB -0.187 40.353 40.800 -0.434 0.000 0.961 313 D HN 0.596 nan 8.370 nan 0.000 0.470 314 H N 0.357 119.298 119.070 -0.214 0.000 2.389 314 H HA -0.030 4.524 4.556 -0.003 0.000 0.299 314 H C 2.464 177.638 175.328 -0.256 0.000 1.081 314 H CA 0.516 56.424 56.048 -0.234 0.000 1.345 314 H CB -0.181 29.393 29.762 -0.313 0.000 1.393 314 H HN 0.231 nan 8.280 nan 0.000 0.520 315 L N 0.173 121.288 121.223 -0.180 0.000 2.056 315 L HA -0.110 4.228 4.340 -0.003 0.000 0.207 315 L C 2.658 179.390 176.870 -0.229 0.000 1.078 315 L CA 0.803 55.524 54.840 -0.198 0.000 0.749 315 L CB -0.350 41.605 42.059 -0.174 0.000 0.901 315 L HN 0.144 nan 8.230 nan 0.000 0.433 316 I N 0.189 120.623 120.570 -0.227 0.000 2.454 316 I HA -0.280 3.888 4.170 -0.003 0.000 0.254 316 I C 2.117 178.069 176.117 -0.276 0.000 1.156 316 I CA 1.322 62.457 61.300 -0.275 0.000 1.433 316 I CB 0.033 37.942 38.000 -0.152 0.000 1.082 316 I HN 0.348 nan 8.210 nan 0.000 0.432 317 E N 0.377 120.465 120.200 -0.187 0.000 2.347 317 E HA -0.170 4.179 4.350 -0.003 0.000 0.196 317 E C 1.256 177.763 176.600 -0.156 0.000 1.008 317 E CA 0.675 56.992 56.400 -0.138 0.000 0.852 317 E CB 0.113 29.762 29.700 -0.085 0.000 0.783 317 E HN 0.545 nan 8.360 nan 0.000 0.505 318 K N -0.208 120.071 120.400 -0.201 0.000 2.374 318 K HA 0.237 4.556 4.320 -0.003 0.000 0.202 318 K C 1.550 177.994 176.600 -0.261 0.000 1.040 318 K CA -0.065 56.112 56.287 -0.183 0.000 1.085 318 K CB 0.903 33.317 32.500 -0.144 0.000 0.873 318 K HN -0.140 nan 8.250 nan 0.000 0.539 319 S N 1.471 116.903 115.700 -0.448 0.000 2.387 319 S HA -0.085 4.383 4.470 -0.003 0.000 0.226 319 S C 1.694 175.967 174.600 -0.545 0.000 1.026 319 S CA 0.706 58.492 58.200 -0.691 0.000 0.972 319 S CB -0.074 62.294 63.200 -1.387 0.000 0.814 319 S HN 0.205 nan 8.310 nan 0.000 0.477 320 L N 2.466 123.473 121.223 -0.360 0.000 2.046 320 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 320 L C 1.553 178.404 176.870 -0.032 0.000 1.077 320 L CA 1.850 56.686 54.840 -0.006 0.000 0.747 320 L CB -0.749 41.354 42.059 0.074 0.000 0.896 320 L HN 0.117 nan 8.230 nan 0.000 0.432 321 D N -0.549 119.806 120.400 -0.076 0.000 2.117 321 D HA -0.202 4.436 4.640 -0.003 0.000 0.198 321 D C 2.096 178.363 176.300 -0.055 0.000 0.982 321 D CA 1.104 55.073 54.000 -0.052 0.000 0.828 321 D CB 0.046 40.812 40.800 -0.056 0.000 0.967 321 D HN 0.197 nan 8.370 nan 0.000 0.464 322 K N 0.965 121.308 120.400 -0.095 0.000 2.097 322 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 322 K C 1.987 178.541 176.600 -0.076 0.000 1.049 322 K CA 0.529 56.763 56.287 -0.089 0.000 0.933 322 K CB -0.589 31.831 32.500 -0.132 0.000 0.717 322 K HN 0.031 nan 8.250 nan 0.000 0.442 323 L N 1.539 122.721 121.223 -0.068 0.000 2.046 323 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 323 L C 1.992 178.862 176.870 0.000 0.000 1.077 323 L CA 1.941 56.764 54.840 -0.029 0.000 0.747 323 L CB -0.987 41.124 42.059 0.087 0.000 0.896 323 L HN 0.441 nan 8.230 nan 0.000 0.432 324 N N 0.047 118.752 118.700 0.007 0.000 2.120 324 N HA -0.267 4.471 4.740 -0.003 0.000 0.188 324 N C 1.783 177.302 175.510 0.016 0.000 1.024 324 N CA 1.662 54.721 53.050 0.015 0.000 0.852 324 N CB 0.035 38.528 38.487 0.009 0.000 1.003 324 N HN 0.748 nan 8.380 nan 0.000 0.424 325 E N 0.484 120.689 120.200 0.008 0.000 2.152 325 E HA -0.079 4.269 4.350 -0.003 0.000 0.192 325 E C 2.160 178.785 176.600 0.042 0.000 0.983 325 E CA 0.896 57.307 56.400 0.018 0.000 0.818 325 E CB -0.365 29.341 29.700 0.011 0.000 0.758 325 E HN 0.415 nan 8.360 nan 0.000 0.467 326 I N 0.861 121.459 120.570 0.047 0.000 2.202 326 I HA -0.218 3.950 4.170 -0.003 0.000 0.242 326 I C 2.487 178.694 176.117 0.149 0.000 1.091 326 I CA 1.117 62.485 61.300 0.114 0.000 1.368 326 I CB -0.210 37.821 38.000 0.052 0.000 1.058 326 I HN 0.185 nan 8.210 nan 0.000 0.410 327 I N 0.591 121.233 120.570 0.120 0.000 2.252 327 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 327 I C 2.785 178.918 176.117 0.026 0.000 1.102 327 I CA 1.609 62.970 61.300 0.102 0.000 1.385 327 I CB -0.417 37.639 38.000 0.093 0.000 1.064 327 I HN 0.326 nan 8.210 nan 0.000 0.414 328 S N 0.784 116.500 115.700 0.026 0.000 2.400 328 S HA -0.255 4.213 4.470 -0.003 0.000 0.232 328 S C 1.915 176.516 174.600 0.002 0.000 1.025 328 S CA 1.333 59.539 58.200 0.010 0.000 0.993 328 S CB -0.489 62.719 63.200 0.013 0.000 0.808 328 S HN 0.425 nan 8.310 nan 0.000 0.478 329 M N 1.138 120.745 119.600 0.012 0.000 2.556 329 M HA 0.329 4.807 4.480 -0.003 0.000 0.245 329 M C 0.111 176.393 176.300 -0.030 0.000 1.128 329 M CA 0.359 55.664 55.300 0.007 0.000 1.069 329 M CB 0.095 32.718 32.600 0.038 0.000 1.469 329 M HN 0.384 nan 8.290 nan 0.000 0.494 330 N N 0.466 119.114 118.700 -0.086 0.000 2.884 330 N HA 0.457 5.195 4.740 -0.003 0.000 0.211 330 N C -0.783 174.548 175.510 -0.299 0.000 1.442 330 N CA 0.495 53.416 53.050 -0.215 0.000 0.757 330 N CB 0.472 38.760 38.487 -0.332 0.000 1.461 330 N HN 0.317 nan 8.380 nan 0.000 0.557 331 G N 0.682 109.393 108.800 -0.149 0.000 2.339 331 G HA2 0.129 4.087 3.960 -0.003 0.000 0.275 331 G HA3 0.129 4.087 3.960 -0.003 0.000 0.275 331 G C -2.179 172.698 174.900 -0.038 0.000 1.323 331 G CA -0.740 44.301 45.100 -0.099 0.000 0.927 331 G HN 0.283 nan 8.290 nan 0.000 0.486 332 D N 0.321 120.714 120.400 -0.012 0.000 2.453 332 D HA 0.472 5.110 4.640 -0.003 0.000 0.238 332 D C 1.724 178.029 176.300 0.007 0.000 1.088 332 D CA 0.146 54.144 54.000 -0.002 0.000 0.854 332 D CB 1.419 42.220 40.800 0.001 0.000 1.076 332 D HN 0.935 nan 8.370 nan 0.000 0.533 333 V N 1.917 121.835 119.914 0.007 0.000 2.913 333 V HA -0.115 4.003 4.120 -0.003 0.000 0.260 333 V C 2.033 178.132 176.094 0.008 0.000 1.098 333 V CA 1.906 64.212 62.300 0.011 0.000 1.121 333 V CB -1.535 30.293 31.823 0.010 0.000 0.714 333 V HN 0.666 nan 8.190 nan 0.000 0.487 334 T N -1.514 113.043 114.554 0.005 0.000 2.833 334 T HA -0.175 4.173 4.350 -0.003 0.000 0.269 334 T C 1.826 176.528 174.700 0.004 0.000 1.054 334 T CA 1.649 63.752 62.100 0.004 0.000 1.135 334 T CB -0.475 68.395 68.868 0.002 0.000 0.869 334 T HN 0.558 nan 8.240 nan 0.000 0.466 335 K N 0.321 120.724 120.400 0.005 0.000 2.103 335 K HA 0.114 4.432 4.320 -0.003 0.000 0.204 335 K C 2.201 178.802 176.600 0.002 0.000 1.052 335 K CA 0.941 57.230 56.287 0.003 0.000 0.945 335 K CB -0.381 32.122 32.500 0.006 0.000 0.722 335 K HN 0.235 nan 8.250 nan 0.000 0.443 336 L N 1.874 123.101 121.223 0.006 0.000 2.083 336 L HA -0.146 4.193 4.340 -0.003 0.000 0.209 336 L C 2.042 178.914 176.870 0.003 0.000 1.083 336 L CA 1.868 56.711 54.840 0.005 0.000 0.752 336 L CB -0.337 41.731 42.059 0.016 0.000 0.899 336 L HN -0.113 nan 8.230 nan 0.000 0.433 337 K N -0.876 119.527 120.400 0.004 0.000 2.057 337 K HA -0.085 4.233 4.320 -0.003 0.000 0.206 337 K C 2.029 178.628 176.600 -0.001 0.000 1.050 337 K CA 1.880 58.169 56.287 0.003 0.000 0.935 337 K CB -0.730 31.772 32.500 0.003 0.000 0.715 337 K HN 0.370 nan 8.250 nan 0.000 0.439 338 T N 1.562 116.115 114.554 -0.002 0.000 2.635 338 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 338 T C 1.598 176.293 174.700 -0.009 0.000 1.040 338 T CA 1.534 63.632 62.100 -0.004 0.000 1.156 338 T CB -0.186 68.680 68.868 -0.004 0.000 0.863 338 T HN 0.071 nan 8.240 nan 0.000 0.430 339 I N 1.132 121.695 120.570 -0.012 0.000 2.361 339 I HA -0.101 4.067 4.170 -0.003 0.000 0.251 339 I C 2.496 178.601 176.117 -0.020 0.000 1.133 339 I CA 0.948 62.236 61.300 -0.021 0.000 1.413 339 I CB -1.460 36.521 38.000 -0.032 0.000 1.073 339 I HN 0.146 nan 8.210 nan 0.000 0.424 340 V N 0.756 120.664 119.914 -0.011 0.000 2.261 340 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 340 V C 2.683 178.773 176.094 -0.005 0.000 1.047 340 V CA 1.433 63.730 62.300 -0.005 0.000 1.015 340 V CB -0.529 31.297 31.823 0.005 0.000 0.642 340 V HN 0.177 nan 8.190 nan 0.000 0.446 341 V N -0.445 119.466 119.914 -0.005 0.000 2.237 341 V HA -0.273 3.845 4.120 -0.003 0.000 0.245 341 V C 2.167 178.257 176.094 -0.008 0.000 1.046 341 V CA 2.051 64.348 62.300 -0.005 0.000 1.007 341 V CB -0.742 31.078 31.823 -0.004 0.000 0.638 341 V HN 0.421 nan 8.190 nan 0.000 0.445 342 K N 0.375 120.769 120.400 -0.010 0.000 2.678 342 K HA -0.097 4.221 4.320 -0.003 0.000 0.195 342 K C 0.662 177.252 176.600 -0.016 0.000 1.034 342 K CA 1.023 57.302 56.287 -0.013 0.000 0.946 342 K CB -0.296 32.194 32.500 -0.015 0.000 0.785 342 K HN 0.576 nan 8.250 nan 0.000 0.492 343 S N -2.095 113.596 115.700 -0.015 0.000 3.004 343 S HA 0.143 4.611 4.470 -0.003 0.000 0.244 343 S C -0.556 174.038 174.600 -0.011 0.000 0.870 343 S CA -0.691 57.499 58.200 -0.018 0.000 1.267 343 S CB 0.877 64.060 63.200 -0.027 0.000 1.208 343 S HN 0.031 nan 8.310 nan 0.000 0.624 344 S N 0.000 115.696 115.700 -0.007 0.000 2.498 344 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 344 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 344 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517