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 1gxb_1_D 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 VKSSG 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 N N 3.756 122.456 118.700 -0.000 0.000 2.476 2 N HA 0.304 5.044 4.740 -0.000 0.000 0.257 2 N C 0.781 176.295 175.510 0.008 0.000 0.970 2 N CA -0.263 52.789 53.050 0.003 0.000 0.938 2 N CB 0.859 39.348 38.487 0.004 0.000 1.144 2 N HN 0.624 nan 8.380 nan 0.000 0.500 3 I N 2.902 123.479 120.570 0.011 0.000 2.091 3 I HA -0.314 3.855 4.170 -0.000 0.000 0.239 3 I C 1.878 178.007 176.117 0.020 0.000 1.061 3 I CA 1.141 62.452 61.300 0.018 0.000 1.317 3 I CB -1.048 36.964 38.000 0.021 0.000 1.031 3 I HN 0.592 nan 8.210 nan 0.000 0.401 4 N N 0.839 119.549 118.700 0.017 0.000 2.137 4 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 4 N C 1.737 177.257 175.510 0.016 0.000 1.017 4 N CA 1.408 54.468 53.050 0.016 0.000 0.859 4 N CB -0.226 38.269 38.487 0.013 0.000 1.002 4 N HN 0.553 nan 8.380 nan 0.000 0.428 5 E N 0.691 120.899 120.200 0.013 0.000 2.023 5 E HA -0.130 4.219 4.350 -0.000 0.000 0.196 5 E C 2.101 178.711 176.600 0.016 0.000 1.003 5 E CA 0.711 57.118 56.400 0.012 0.000 0.809 5 E CB -0.012 29.694 29.700 0.010 0.000 0.755 5 E HN 0.208 nan 8.360 nan 0.000 0.449 6 I N 1.071 121.653 120.570 0.019 0.000 2.091 6 I HA -0.273 3.897 4.170 -0.000 0.000 0.239 6 I C 2.607 178.743 176.117 0.032 0.000 1.061 6 I CA 1.047 62.363 61.300 0.027 0.000 1.317 6 I CB -1.214 36.805 38.000 0.032 0.000 1.031 6 I HN 0.221 nan 8.210 nan 0.000 0.401 7 L N 1.262 122.504 121.223 0.032 0.000 1.997 7 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 7 L C 2.520 179.405 176.870 0.026 0.000 1.074 7 L CA 2.032 56.892 54.840 0.033 0.000 0.763 7 L CB -0.875 41.202 42.059 0.030 0.000 0.890 7 L HN 0.186 nan 8.230 nan 0.000 0.434 8 K N -0.595 119.817 120.400 0.021 0.000 2.063 8 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 8 K C 2.214 178.824 176.600 0.017 0.000 1.048 8 K CA 1.783 58.080 56.287 0.017 0.000 0.928 8 K CB -0.256 32.252 32.500 0.014 0.000 0.713 8 K HN 0.341 nan 8.250 nan 0.000 0.442 9 K N 1.366 121.777 120.400 0.018 0.000 2.032 9 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 9 K C 2.083 178.695 176.600 0.020 0.000 1.048 9 K CA 1.187 57.485 56.287 0.018 0.000 0.927 9 K CB -0.070 32.442 32.500 0.020 0.000 0.712 9 K HN 0.045 nan 8.250 nan 0.000 0.441 10 L N 0.862 122.100 121.223 0.025 0.000 2.046 10 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 10 L C 2.394 179.275 176.870 0.019 0.000 1.077 10 L CA 0.643 55.498 54.840 0.025 0.000 0.747 10 L CB -0.417 41.662 42.059 0.034 0.000 0.896 10 L HN 0.248 nan 8.230 nan 0.000 0.432 11 I N 0.159 120.740 120.570 0.018 0.000 2.264 11 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 11 I C 1.732 177.855 176.117 0.011 0.000 1.111 11 I CA 1.471 62.779 61.300 0.014 0.000 1.382 11 I CB -1.134 36.874 38.000 0.014 0.000 1.060 11 I HN 0.388 nan 8.210 nan 0.000 0.418 12 N N 1.710 120.417 118.700 0.011 0.000 2.515 12 N HA -0.074 4.666 4.740 -0.000 0.000 0.191 12 N C 0.055 175.570 175.510 0.008 0.000 1.182 12 N CA 0.176 53.231 53.050 0.009 0.000 0.879 12 N CB -0.059 38.433 38.487 0.009 0.000 0.984 12 N HN 0.378 nan 8.380 nan 0.000 0.453 13 K N -0.205 120.200 120.400 0.009 0.000 3.150 13 K HA -0.119 4.201 4.320 -0.000 0.000 0.267 13 K C -0.870 175.735 176.600 0.008 0.000 1.028 13 K CA 0.285 56.576 56.287 0.007 0.000 0.753 13 K CB -1.924 30.578 32.500 0.003 0.000 1.288 13 K HN 0.021 nan 8.250 nan 0.000 0.473 14 S N 1.505 117.212 115.700 0.012 0.000 2.456 14 S HA 0.197 4.667 4.470 -0.000 0.000 0.316 14 S C -0.110 174.500 174.600 0.018 0.000 1.089 14 S CA -1.005 57.203 58.200 0.013 0.000 1.101 14 S CB 1.156 64.364 63.200 0.013 0.000 0.995 14 S HN 0.106 nan 8.310 nan 0.000 0.468 15 D N 2.450 122.861 120.400 0.017 0.000 2.423 15 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 15 D C 0.460 176.777 176.300 0.029 0.000 1.142 15 D CA 0.172 54.186 54.000 0.024 0.000 0.884 15 D CB 0.574 41.386 40.800 0.021 0.000 1.199 15 D HN 0.326 nan 8.370 nan 0.000 0.438 16 L N 0.963 122.210 121.223 0.040 0.000 2.448 16 L HA 0.266 4.606 4.340 -0.000 0.000 0.258 16 L C 0.917 177.809 176.870 0.036 0.000 1.104 16 L CA -0.904 53.960 54.840 0.041 0.000 0.800 16 L CB 0.462 42.557 42.059 0.059 0.000 1.241 16 L HN 0.140 nan 8.230 nan 0.000 0.472 17 E N 0.265 120.482 120.200 0.027 0.000 2.242 17 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 17 E C 1.079 177.691 176.600 0.021 0.000 1.002 17 E CA -0.460 55.953 56.400 0.021 0.000 0.841 17 E CB 1.844 31.551 29.700 0.012 0.000 1.109 17 E HN 0.447 nan 8.360 nan 0.000 0.394 18 I N 1.350 121.933 120.570 0.022 0.000 2.229 18 I HA -0.420 3.750 4.170 -0.000 0.000 0.250 18 I C 1.308 177.421 176.117 -0.006 0.000 1.096 18 I CA 1.476 62.787 61.300 0.018 0.000 1.358 18 I CB -0.363 37.648 38.000 0.017 0.000 1.047 18 I HN 0.397 nan 8.210 nan 0.000 0.422 19 N N 0.596 119.290 118.700 -0.010 0.000 2.106 19 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 19 N C 1.717 177.206 175.510 -0.036 0.000 1.029 19 N CA 1.077 54.113 53.050 -0.024 0.000 0.848 19 N CB -0.193 38.284 38.487 -0.017 0.000 1.007 19 N HN 0.364 nan 8.380 nan 0.000 0.423 20 E N 0.622 120.809 120.200 -0.021 0.000 2.033 20 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 20 E C 2.031 178.599 176.600 -0.053 0.000 1.011 20 E CA 1.346 57.732 56.400 -0.023 0.000 0.815 20 E CB -0.260 29.441 29.700 0.001 0.000 0.755 20 E HN 0.397 nan 8.360 nan 0.000 0.451 21 A N 1.362 124.161 122.820 -0.034 0.000 1.884 21 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 21 A C 2.091 179.490 177.584 -0.307 0.000 1.197 21 A CA 2.135 54.126 52.037 -0.077 0.000 0.637 21 A CB -0.725 18.319 19.000 0.073 0.000 0.827 21 A HN 0.362 nan 8.150 nan 0.000 0.450 22 E N -0.800 119.283 120.200 -0.195 0.000 2.077 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 22 E C 1.927 178.399 176.600 -0.213 0.000 0.989 22 E CA 1.321 57.591 56.400 -0.218 0.000 0.800 22 E CB -0.077 29.557 29.700 -0.110 0.000 0.746 22 E HN 0.551 nan 8.360 nan 0.000 0.452 23 E N 0.576 120.688 120.200 -0.147 0.000 2.072 23 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 23 E C 2.182 178.699 176.600 -0.138 0.000 0.985 23 E CA 0.601 56.933 56.400 -0.113 0.000 0.801 23 E CB -0.449 29.209 29.700 -0.070 0.000 0.750 23 E HN 0.274 nan 8.360 nan 0.000 0.452 24 L N 1.035 122.157 121.223 -0.168 0.000 2.012 24 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 24 L C 2.182 178.908 176.870 -0.239 0.000 1.073 24 L CA 2.274 57.021 54.840 -0.154 0.000 0.748 24 L CB -0.841 41.148 42.059 -0.116 0.000 0.891 24 L HN 0.054 nan 8.230 nan 0.000 0.431 25 A N -0.471 122.026 122.820 -0.539 0.000 1.858 25 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 25 A C 2.309 179.783 177.584 -0.183 0.000 1.190 25 A CA 2.100 53.791 52.037 -0.576 0.000 0.617 25 A CB -0.602 17.792 19.000 -1.011 0.000 0.827 25 A HN 0.529 nan 8.150 nan 0.000 0.443 26 K N -0.294 120.008 120.400 -0.163 0.000 2.044 26 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 26 K C 2.345 178.923 176.600 -0.036 0.000 1.049 26 K CA 1.387 57.631 56.287 -0.071 0.000 0.927 26 K CB -0.445 32.014 32.500 -0.068 0.000 0.713 26 K HN 0.466 nan 8.250 nan 0.000 0.443 27 A N 1.673 124.466 122.820 -0.045 0.000 1.851 27 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 27 A C 2.193 179.783 177.584 0.010 0.000 1.195 27 A CA 1.627 53.654 52.037 -0.017 0.000 0.622 27 A CB -0.764 18.224 19.000 -0.019 0.000 0.831 27 A HN 0.213 nan 8.150 nan 0.000 0.444 28 I N -0.353 120.236 120.570 0.032 0.000 2.163 28 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 28 I C 2.343 178.506 176.117 0.077 0.000 1.085 28 I CA 1.616 62.967 61.300 0.084 0.000 1.347 28 I CB -0.406 37.706 38.000 0.188 0.000 1.044 28 I HN 0.320 nan 8.210 nan 0.000 0.408 29 I N 0.224 120.849 120.570 0.091 0.000 2.315 29 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 29 I C 2.410 178.542 176.117 0.025 0.000 1.117 29 I CA 1.211 62.554 61.300 0.072 0.000 1.404 29 I CB -0.368 37.694 38.000 0.102 0.000 1.071 29 I HN 0.153 nan 8.210 nan 0.000 0.419 30 R N 0.916 121.425 120.500 0.015 0.000 2.323 30 R HA 0.040 4.380 4.340 -0.000 0.000 0.198 30 R C 1.202 177.501 176.300 -0.002 0.000 0.988 30 R CA 0.677 56.777 56.100 0.001 0.000 1.041 30 R CB -0.100 30.197 30.300 -0.005 0.000 0.926 30 R HN 0.511 nan 8.270 nan 0.000 0.476 31 G N 1.716 110.518 108.800 0.003 0.000 2.198 31 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 31 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 31 G C 0.270 175.171 174.900 0.001 0.000 1.042 31 G CA 0.405 45.504 45.100 -0.001 0.000 0.791 31 G HN 0.469 nan 8.290 nan 0.000 0.502 32 E N -1.238 118.965 120.200 0.004 0.000 2.474 32 E HA 0.270 4.620 4.350 -0.000 0.000 0.195 32 E C 0.594 177.198 176.600 0.007 0.000 1.039 32 E CA 0.155 56.556 56.400 0.002 0.000 0.881 32 E CB 0.882 30.581 29.700 -0.002 0.000 0.970 32 E HN 0.384 nan 8.360 nan 0.000 0.486 33 V N 2.568 122.491 119.914 0.014 0.000 2.495 33 V HA 0.261 4.381 4.120 -0.000 0.000 0.298 33 V C -2.294 173.812 176.094 0.019 0.000 1.031 33 V CA -2.305 60.008 62.300 0.020 0.000 0.871 33 V CB 1.452 33.295 31.823 0.034 0.000 0.988 33 V HN -0.038 nan 8.190 nan 0.000 0.432 34 P HA 0.120 nan 4.420 nan 0.000 0.266 34 P C 0.902 178.213 177.300 0.018 0.000 1.195 34 P CA -0.012 63.096 63.100 0.014 0.000 0.768 34 P CB 0.618 32.325 31.700 0.013 0.000 0.838 35 E N 1.609 121.817 120.200 0.013 0.000 2.114 35 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 35 E C 1.689 178.300 176.600 0.019 0.000 1.008 35 E CA 1.258 57.665 56.400 0.013 0.000 0.810 35 E CB -0.324 29.379 29.700 0.005 0.000 0.739 35 E HN 0.502 nan 8.360 nan 0.000 0.456 36 I N 0.843 121.423 120.570 0.017 0.000 2.286 36 I HA -0.279 3.890 4.170 -0.000 0.000 0.248 36 I C 2.364 178.496 176.117 0.026 0.000 1.115 36 I CA 1.018 62.329 61.300 0.019 0.000 1.392 36 I CB -0.204 37.805 38.000 0.015 0.000 1.065 36 I HN 0.111 nan 8.210 nan 0.000 0.418 37 L N -0.452 120.789 121.223 0.029 0.000 2.131 37 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 37 L C 2.531 179.433 176.870 0.054 0.000 1.087 37 L CA 0.567 55.429 54.840 0.037 0.000 0.767 37 L CB -0.394 41.686 42.059 0.034 0.000 0.917 37 L HN 0.022 nan 8.230 nan 0.000 0.441 38 V N -0.855 119.094 119.914 0.058 0.000 2.295 38 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 38 V C 2.712 178.855 176.094 0.082 0.000 1.049 38 V CA 2.086 64.438 62.300 0.086 0.000 1.024 38 V CB -0.469 31.399 31.823 0.075 0.000 0.648 38 V HN 0.478 nan 8.190 nan 0.000 0.447 39 S N -0.054 115.679 115.700 0.054 0.000 2.353 39 S HA -0.247 4.223 4.470 -0.000 0.000 0.222 39 S C 2.135 176.763 174.600 0.046 0.000 1.035 39 S CA 1.942 60.169 58.200 0.045 0.000 1.025 39 S CB -0.418 62.800 63.200 0.029 0.000 0.902 39 S HN 0.627 nan 8.310 nan 0.000 0.440 40 A N 1.208 124.054 122.820 0.043 0.000 1.902 40 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 40 A C 2.188 179.800 177.584 0.047 0.000 1.181 40 A CA 1.508 53.568 52.037 0.039 0.000 0.623 40 A CB -0.750 18.270 19.000 0.033 0.000 0.818 40 A HN 0.642 nan 8.150 nan 0.000 0.443 41 I N -0.384 120.224 120.570 0.064 0.000 2.202 41 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 41 I C 2.383 178.544 176.117 0.073 0.000 1.091 41 I CA 1.067 62.414 61.300 0.078 0.000 1.368 41 I CB -0.360 37.707 38.000 0.113 0.000 1.058 41 I HN 0.301 nan 8.210 nan 0.000 0.410 42 L N -0.057 121.216 121.223 0.084 0.000 2.017 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 42 L C 2.627 179.514 176.870 0.029 0.000 1.073 42 L CA 1.078 55.954 54.840 0.060 0.000 0.745 42 L CB -0.688 41.433 42.059 0.103 0.000 0.894 42 L HN 0.080 nan 8.230 nan 0.000 0.432 43 V N 0.219 120.153 119.914 0.035 0.000 2.287 43 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 43 V C 2.777 178.882 176.094 0.017 0.000 1.053 43 V CA 1.926 64.240 62.300 0.024 0.000 1.027 43 V CB -0.933 30.904 31.823 0.024 0.000 0.646 43 V HN 0.492 nan 8.190 nan 0.000 0.447 44 A N -0.405 122.428 122.820 0.022 0.000 1.877 44 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 44 A C 2.158 179.748 177.584 0.010 0.000 1.186 44 A CA 1.868 53.916 52.037 0.018 0.000 0.620 44 A CB -0.644 18.371 19.000 0.025 0.000 0.822 44 A HN 0.401 nan 8.150 nan 0.000 0.443 45 L N -0.002 121.224 121.223 0.006 0.000 2.013 45 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 45 L C 2.535 179.388 176.870 -0.028 0.000 1.073 45 L CA 2.486 57.313 54.840 -0.021 0.000 0.753 45 L CB -0.799 41.222 42.059 -0.062 0.000 0.890 45 L HN 0.556 nan 8.230 nan 0.000 0.432 46 R N -1.364 119.124 120.500 -0.020 0.000 2.073 46 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 46 R C 2.229 178.532 176.300 0.003 0.000 1.120 46 R CA 1.435 57.531 56.100 -0.007 0.000 0.967 46 R CB -0.185 30.117 30.300 0.004 0.000 0.862 46 R HN 0.324 nan 8.270 nan 0.000 0.436 47 M N 0.424 120.027 119.600 0.004 0.000 2.296 47 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 47 M C 2.295 178.595 176.300 -0.000 0.000 1.064 47 M CA 1.406 56.708 55.300 0.004 0.000 1.109 47 M CB -0.078 32.526 32.600 0.006 0.000 1.396 47 M HN 0.126 nan 8.290 nan 0.000 0.430 48 K N 0.616 121.016 120.400 -0.001 0.000 2.116 48 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 48 K C 0.312 176.908 176.600 -0.007 0.000 1.052 48 K CA 1.200 57.486 56.287 -0.002 0.000 0.952 48 K CB 0.237 32.738 32.500 0.002 0.000 0.729 48 K HN 0.364 nan 8.250 nan 0.000 0.446 49 G N 3.191 111.987 108.800 -0.007 0.000 3.380 49 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.685 49 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.685 49 G C -1.042 173.854 174.900 -0.005 0.000 1.136 49 G CA -0.367 44.729 45.100 -0.006 0.000 1.011 49 G HN 0.329 nan 8.290 nan 0.000 0.471 50 E N 1.293 121.489 120.200 -0.006 0.000 2.442 50 E HA 0.381 4.731 4.350 -0.000 0.000 0.262 50 E C 0.848 177.448 176.600 0.001 0.000 1.004 50 E CA 0.389 56.773 56.400 -0.026 0.000 0.928 50 E CB 1.115 30.768 29.700 -0.079 0.000 0.937 50 E HN 1.214 nan 8.360 nan 0.000 0.446 51 S N 1.103 116.806 115.700 0.004 0.000 2.718 51 S HA 0.227 4.697 4.470 -0.000 0.000 0.300 51 S C 0.936 175.553 174.600 0.028 0.000 1.117 51 S CA -0.839 57.372 58.200 0.018 0.000 1.002 51 S CB 2.431 65.644 63.200 0.020 0.000 1.092 51 S HN 0.621 nan 8.310 nan 0.000 0.542 52 K N 1.078 121.500 120.400 0.036 0.000 2.034 52 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 52 K C 1.453 178.087 176.600 0.057 0.000 1.051 52 K CA 2.128 58.444 56.287 0.049 0.000 0.931 52 K CB -0.610 31.922 32.500 0.053 0.000 0.715 52 K HN 0.672 nan 8.250 nan 0.000 0.446 53 N N 1.053 119.786 118.700 0.055 0.000 2.149 53 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 53 N C 1.633 177.194 175.510 0.084 0.000 1.019 53 N CA 1.602 54.688 53.050 0.061 0.000 0.857 53 N CB -0.210 38.306 38.487 0.049 0.000 0.997 53 N HN 0.449 nan 8.380 nan 0.000 0.426 54 E N 0.494 120.750 120.200 0.093 0.000 2.072 54 E HA -0.049 4.300 4.350 -0.000 0.000 0.191 54 E C 1.916 178.633 176.600 0.194 0.000 0.985 54 E CA 0.449 56.949 56.400 0.167 0.000 0.801 54 E CB 0.061 29.821 29.700 0.101 0.000 0.750 54 E HN 0.237 nan 8.360 nan 0.000 0.452 55 I N 1.032 121.643 120.570 0.069 0.000 2.179 55 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 55 I C 2.439 178.616 176.117 0.100 0.000 1.088 55 I CA 1.104 62.424 61.300 0.035 0.000 1.357 55 I CB -1.041 36.970 38.000 0.018 0.000 1.051 55 I HN 0.017 nan 8.210 nan 0.000 0.409 56 V N 1.308 121.280 119.914 0.096 0.000 2.295 56 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 56 V C 2.724 178.868 176.094 0.083 0.000 1.049 56 V CA 2.026 64.377 62.300 0.086 0.000 1.024 56 V CB -1.492 30.372 31.823 0.069 0.000 0.648 56 V HN 0.509 nan 8.190 nan 0.000 0.447 57 G N -0.660 108.197 108.800 0.094 0.000 2.459 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 57 G C 1.486 176.382 174.900 -0.008 0.000 1.183 57 G CA 0.963 46.080 45.100 0.028 0.000 0.776 57 G HN 0.436 nan 8.290 nan 0.000 0.552 58 F N 1.786 121.693 119.950 -0.073 0.000 2.134 58 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 58 F C 3.076 178.831 175.800 -0.075 0.000 1.097 58 F CA 0.977 58.907 58.000 -0.116 0.000 1.264 58 F CB -0.489 38.366 39.000 -0.242 0.000 1.001 58 F HN 0.244 nan 8.300 nan 0.000 0.479 59 A N 0.312 123.217 122.820 0.140 0.000 1.883 59 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 59 A C 2.325 179.946 177.584 0.062 0.000 1.186 59 A CA 1.919 54.011 52.037 0.092 0.000 0.624 59 A CB -0.742 18.314 19.000 0.094 0.000 0.822 59 A HN 0.326 nan 8.150 nan 0.000 0.444 60 R N -0.671 119.851 120.500 0.036 0.000 2.081 60 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 60 R C 2.518 178.818 176.300 -0.001 0.000 1.131 60 R CA 1.214 57.319 56.100 0.008 0.000 0.960 60 R CB -0.529 29.767 30.300 -0.008 0.000 0.856 60 R HN 0.528 nan 8.270 nan 0.000 0.436 61 A N 1.214 124.018 122.820 -0.025 0.000 1.908 61 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 61 A C 2.190 179.790 177.584 0.026 0.000 1.181 61 A CA 1.361 53.375 52.037 -0.038 0.000 0.627 61 A CB -0.371 18.555 19.000 -0.124 0.000 0.818 61 A HN 0.132 nan 8.150 nan 0.000 0.445 62 M N -0.626 119.013 119.600 0.065 0.000 2.065 62 M HA -0.169 4.310 4.480 -0.000 0.000 0.259 62 M C 2.338 178.727 176.300 0.147 0.000 1.071 62 M CA 1.826 57.197 55.300 0.119 0.000 1.109 62 M CB -1.138 31.521 32.600 0.099 0.000 1.313 62 M HN 0.443 nan 8.290 nan 0.000 0.408 63 R N -0.086 120.480 120.500 0.110 0.000 2.094 63 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 63 R C 2.106 178.437 176.300 0.052 0.000 1.137 63 R CA 1.812 57.965 56.100 0.088 0.000 0.943 63 R CB -0.653 29.666 30.300 0.031 0.000 0.850 63 R HN 0.499 nan 8.270 nan 0.000 0.433 64 E N 0.608 120.825 120.200 0.028 0.000 2.187 64 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 64 E C 1.481 178.089 176.600 0.013 0.000 1.004 64 E CA 1.075 57.480 56.400 0.008 0.000 0.813 64 E CB 0.081 29.779 29.700 -0.004 0.000 0.736 64 E HN 0.324 nan 8.360 nan 0.000 0.468 65 L N -0.542 120.705 121.223 0.040 0.000 2.693 65 L HA 0.311 4.650 4.340 -0.000 0.000 0.235 65 L C 0.810 177.703 176.870 0.037 0.000 1.127 65 L CA -0.431 54.429 54.840 0.034 0.000 0.914 65 L CB 0.275 42.361 42.059 0.044 0.000 1.193 65 L HN -0.002 nan 8.230 nan 0.000 0.502 66 A N 0.834 123.689 122.820 0.059 0.000 2.332 66 A HA 0.488 4.808 4.320 -0.000 0.000 0.258 66 A C 0.066 177.602 177.584 -0.081 0.000 1.087 66 A CA -0.340 51.679 52.037 -0.031 0.000 0.802 66 A CB 0.266 19.214 19.000 -0.088 0.000 1.042 66 A HN 0.132 nan 8.150 nan 0.000 0.489 67 I N 1.153 121.643 120.570 -0.134 0.000 2.441 67 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 67 I C 0.216 176.351 176.117 0.030 0.000 1.049 67 I CA 0.199 61.439 61.300 -0.099 0.000 1.381 67 I CB 0.835 38.681 38.000 -0.258 0.000 1.409 67 I HN 0.614 nan 8.210 nan 0.000 0.523 68 K N 7.304 127.718 120.400 0.023 0.000 2.267 68 K HA 0.764 5.083 4.320 -0.000 0.000 0.246 68 K C -0.799 175.835 176.600 0.056 0.000 0.954 68 K CA -0.790 55.515 56.287 0.030 0.000 0.824 68 K CB 2.772 35.261 32.500 -0.017 0.000 1.167 68 K HN 0.545 nan 8.250 nan 0.000 0.431 69 I N -2.440 118.147 120.570 0.028 0.000 2.934 69 I HA 0.514 4.684 4.170 -0.000 0.000 0.306 69 I C -1.331 174.778 176.117 -0.013 0.000 1.110 69 I CA -0.884 60.432 61.300 0.027 0.000 1.019 69 I CB 2.361 40.385 38.000 0.040 0.000 1.227 69 I HN 0.334 nan 8.210 nan 0.000 0.434 70 D N 3.371 123.767 120.400 -0.007 0.000 2.414 70 D HA 0.588 5.228 4.640 -0.000 0.000 0.232 70 D C -0.660 175.634 176.300 -0.010 0.000 1.070 70 D CA -0.148 53.843 54.000 -0.015 0.000 0.839 70 D CB 1.835 42.629 40.800 -0.010 0.000 1.079 70 D HN 0.461 nan 8.370 nan 0.000 0.521 71 V N 6.612 126.517 119.914 -0.015 0.000 3.727 71 V HA 0.124 4.244 4.120 -0.000 0.000 0.519 71 V C -1.712 174.391 176.094 0.015 0.000 1.676 71 V CA -0.801 61.499 62.300 -0.000 0.000 2.301 71 V CB 1.385 33.203 31.823 -0.010 0.000 1.103 71 V HN 0.439 nan 8.190 nan 0.000 0.623 72 P HA -0.148 nan 4.420 nan 0.000 0.221 72 P C 1.065 178.450 177.300 0.142 0.000 1.145 72 P CA 1.337 64.459 63.100 0.037 0.000 0.795 72 P CB 0.123 31.824 31.700 0.002 0.000 0.775 73 N N 0.072 118.849 118.700 0.127 0.000 2.550 73 N HA 0.000 4.740 4.740 -0.000 0.000 0.186 73 N C 0.807 176.384 175.510 0.111 0.000 1.110 73 N CA 0.166 53.305 53.050 0.149 0.000 0.912 73 N CB -0.533 37.990 38.487 0.060 0.000 0.968 73 N HN 0.053 nan 8.380 nan 0.000 0.448 74 A N 1.001 123.892 122.820 0.118 0.000 2.272 74 A HA 0.589 4.909 4.320 -0.000 0.000 0.275 74 A C -0.012 177.672 177.584 0.167 0.000 1.096 74 A CA -0.608 51.481 52.037 0.086 0.000 0.822 74 A CB 0.514 19.538 19.000 0.039 0.000 1.088 74 A HN 0.335 nan 8.150 nan 0.000 0.495 75 I N -0.532 120.108 120.570 0.116 0.000 2.785 75 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 75 I C -1.604 174.584 176.117 0.118 0.000 1.069 75 I CA -0.607 60.791 61.300 0.164 0.000 1.045 75 I CB 2.158 40.228 38.000 0.117 0.000 1.236 75 I HN 0.720 nan 8.210 nan 0.000 0.429 76 D N 2.796 123.279 120.400 0.140 0.000 2.732 76 D HA 0.407 5.047 4.640 -0.000 0.000 0.229 76 D C -1.231 175.145 176.300 0.127 0.000 1.152 76 D CA -0.138 53.934 54.000 0.120 0.000 0.854 76 D CB 2.304 43.180 40.800 0.126 0.000 1.590 76 D HN 0.504 nan 8.370 nan 0.000 0.468 77 T N 0.464 115.089 114.554 0.118 0.000 3.053 77 T HA 0.794 5.144 4.350 -0.000 0.000 0.363 77 T C -0.174 174.589 174.700 0.105 0.000 1.239 77 T CA -0.764 61.398 62.100 0.102 0.000 1.071 77 T CB 0.747 69.664 68.868 0.082 0.000 1.089 77 T HN 0.417 nan 8.240 nan 0.000 0.527 78 A N 2.286 125.171 122.820 0.108 0.000 2.320 78 A HA 0.952 5.272 4.320 -0.000 0.000 0.334 78 A C 0.435 178.071 177.584 0.086 0.000 1.147 78 A CA -0.858 51.242 52.037 0.106 0.000 0.820 78 A CB 1.113 20.190 19.000 0.129 0.000 1.218 78 A HN 1.099 nan 8.150 nan 0.000 0.482 79 G N -0.432 108.415 108.800 0.078 0.000 2.478 79 G HA2 0.434 4.394 3.960 -0.000 0.000 0.317 79 G HA3 0.434 4.394 3.960 -0.000 0.000 0.317 79 G C 0.491 175.429 174.900 0.063 0.000 1.259 79 G CA 0.410 45.556 45.100 0.077 0.000 0.933 79 G HN 0.699 nan 8.290 nan 0.000 0.478 80 T N 1.503 116.101 114.554 0.073 0.000 2.996 80 T HA 0.251 4.601 4.350 -0.000 0.000 0.271 80 T C 1.512 176.217 174.700 0.008 0.000 1.126 80 T CA 2.211 64.335 62.100 0.041 0.000 1.103 80 T CB -0.904 67.997 68.868 0.055 0.000 0.870 80 T HN 2.098 nan 8.240 nan 0.000 0.528 81 G N -1.104 107.708 108.800 0.020 0.000 2.760 81 G HA2 0.343 4.303 3.960 -0.000 0.000 0.246 81 G HA3 0.343 4.303 3.960 -0.000 0.000 0.246 81 G C 0.042 174.830 174.900 -0.186 0.000 1.359 81 G CA -0.754 44.316 45.100 -0.050 0.000 0.861 81 G HN 1.323 nan 8.290 nan 0.000 0.541 82 G N -1.860 106.702 108.800 -0.397 0.000 2.320 82 G HA2 0.528 4.488 3.960 -0.000 0.000 0.297 82 G HA3 0.528 4.488 3.960 -0.000 0.000 0.297 82 G C -0.861 173.530 174.900 -0.848 0.000 1.344 82 G CA 0.425 44.847 45.100 -1.130 0.000 0.851 82 G HN 0.904 nan 8.290 nan 0.000 0.567 83 D N 0.903 120.631 120.400 -1.120 0.000 2.889 83 D HA 0.292 4.932 4.640 -0.000 0.000 0.243 83 D C 1.504 177.877 176.300 0.122 0.000 1.270 83 D CA 0.558 54.406 54.000 -0.253 0.000 0.838 83 D CB 0.581 41.353 40.800 -0.047 0.000 1.040 83 D HN 0.588 nan 8.370 nan 0.000 0.480 84 G N 0.483 109.368 108.800 0.141 0.000 2.421 84 G HA2 0.008 3.968 3.960 -0.000 0.000 0.238 84 G HA3 0.008 3.968 3.960 -0.000 0.000 0.238 84 G C 0.785 175.785 174.900 0.167 0.000 1.544 84 G CA -0.128 45.178 45.100 0.344 0.000 1.044 84 G HN 0.211 nan 8.290 nan 0.000 0.537 85 L N 0.893 122.187 121.223 0.118 0.000 2.872 85 L HA 0.306 4.646 4.340 -0.000 0.000 0.245 85 L C 1.733 178.628 176.870 0.042 0.000 1.211 85 L CA 0.514 55.390 54.840 0.061 0.000 1.013 85 L CB -0.795 41.282 42.059 0.031 0.000 1.326 85 L HN 0.967 nan 8.230 nan 0.000 0.525 86 G N 0.971 109.799 108.800 0.047 0.000 2.273 86 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 86 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 86 G C 0.647 175.571 174.900 0.040 0.000 1.047 86 G CA 0.920 46.039 45.100 0.033 0.000 0.869 86 G HN 0.441 nan 8.290 nan 0.000 0.502 87 T N -1.565 113.028 114.554 0.065 0.000 2.716 87 T HA 0.303 4.653 4.350 -0.000 0.000 0.335 87 T C 1.232 175.998 174.700 0.109 0.000 1.081 87 T CA 0.476 62.632 62.100 0.094 0.000 1.073 87 T CB 1.031 70.002 68.868 0.171 0.000 0.993 87 T HN 1.388 nan 8.240 nan 0.000 0.547 88 V N 2.630 122.638 119.914 0.155 0.000 2.811 88 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 88 V C 1.160 177.316 176.094 0.102 0.000 1.063 88 V CA 0.433 62.802 62.300 0.115 0.000 1.088 88 V CB 0.005 31.910 31.823 0.136 0.000 0.982 88 V HN 1.087 nan 8.190 nan 0.000 0.485 89 N N 4.891 123.602 118.700 0.018 0.000 3.103 89 N HA 0.251 4.991 4.740 -0.000 0.000 0.305 89 N C 0.915 176.385 175.510 -0.067 0.000 1.232 89 N CA 0.442 53.482 53.050 -0.017 0.000 1.190 89 N CB -0.290 38.173 38.487 -0.039 0.000 1.461 89 N HN 0.976 nan 8.380 nan 0.000 0.538 90 V N -1.332 118.506 119.914 -0.127 0.000 2.282 90 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 90 V C 2.417 178.411 176.094 -0.166 0.000 1.057 90 V CA 2.464 64.602 62.300 -0.270 0.000 1.032 90 V CB -1.200 30.208 31.823 -0.693 0.000 0.645 90 V HN 0.604 nan 8.190 nan 0.000 0.447 91 S N 0.480 116.114 115.700 -0.110 0.000 2.381 91 S HA -0.281 4.189 4.470 -0.000 0.000 0.230 91 S C 2.005 176.609 174.600 0.008 0.000 1.052 91 S CA 2.403 60.584 58.200 -0.032 0.000 1.068 91 S CB -0.877 62.331 63.200 0.015 0.000 0.918 91 S HN 0.796 nan 8.310 nan 0.000 0.448 92 T N 2.216 116.768 114.554 -0.003 0.000 2.701 92 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 92 T C 2.220 176.925 174.700 0.008 0.000 1.040 92 T CA 1.227 63.334 62.100 0.011 0.000 1.147 92 T CB -0.646 68.188 68.868 -0.056 0.000 0.865 92 T HN 0.485 nan 8.240 nan 0.000 0.426 93 A N 1.203 124.003 122.820 -0.033 0.000 1.892 93 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 93 A C 2.566 180.213 177.584 0.105 0.000 1.188 93 A CA 2.308 54.354 52.037 0.015 0.000 0.631 93 A CB -1.213 17.736 19.000 -0.085 0.000 0.822 93 A HN 0.461 nan 8.150 nan 0.000 0.447 94 S N -0.534 115.181 115.700 0.025 0.000 2.399 94 S HA -0.031 4.439 4.470 -0.000 0.000 0.231 94 S C 2.067 176.695 174.600 0.047 0.000 1.022 94 S CA 1.490 59.700 58.200 0.016 0.000 0.983 94 S CB -0.465 62.713 63.200 -0.038 0.000 0.803 94 S HN 0.845 nan 8.310 nan 0.000 0.480 95 A N 1.153 124.026 122.820 0.088 0.000 1.969 95 A HA 0.073 4.392 4.320 -0.000 0.000 0.218 95 A C 2.044 179.718 177.584 0.149 0.000 1.169 95 A CA 1.201 53.337 52.037 0.165 0.000 0.635 95 A CB -0.603 18.573 19.000 0.295 0.000 0.810 95 A HN 0.642 nan 8.150 nan 0.000 0.445 96 I N -0.082 120.517 120.570 0.049 0.000 2.252 96 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 96 I C 2.228 178.298 176.117 -0.077 0.000 1.102 96 I CA 0.972 62.227 61.300 -0.075 0.000 1.385 96 I CB -0.361 37.614 38.000 -0.041 0.000 1.064 96 I HN 0.289 nan 8.210 nan 0.000 0.414 97 L N 0.305 121.493 121.223 -0.059 0.000 2.083 97 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 97 L C 2.559 179.384 176.870 -0.074 0.000 1.083 97 L CA 1.406 56.183 54.840 -0.104 0.000 0.752 97 L CB -0.765 41.240 42.059 -0.090 0.000 0.899 97 L HN 0.309 nan 8.230 nan 0.000 0.433 98 L N 0.164 121.368 121.223 -0.032 0.000 2.131 98 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 98 L C 2.857 179.730 176.870 0.005 0.000 1.092 98 L CA 1.402 56.228 54.840 -0.024 0.000 0.759 98 L CB -0.555 41.514 42.059 0.017 0.000 0.903 98 L HN 0.381 nan 8.230 nan 0.000 0.435 99 S N -0.449 115.280 115.700 0.049 0.000 2.469 99 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 99 S C 1.862 176.478 174.600 0.027 0.000 0.998 99 S CA 0.635 58.884 58.200 0.081 0.000 0.957 99 S CB -0.383 62.902 63.200 0.141 0.000 0.764 99 S HN 0.206 nan 8.310 nan 0.000 0.514 100 L N 1.716 122.932 121.223 -0.013 0.000 2.141 100 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 100 L C 2.244 179.116 176.870 0.002 0.000 1.094 100 L CA 1.302 56.134 54.840 -0.015 0.000 0.763 100 L CB -0.499 41.541 42.059 -0.032 0.000 0.908 100 L HN 0.589 nan 8.230 nan 0.000 0.437 101 V N -4.606 115.299 119.914 -0.014 0.000 3.346 101 V HA 0.435 4.554 4.120 -0.000 0.000 0.309 101 V C 0.229 176.307 176.094 -0.026 0.000 1.457 101 V CA -0.327 61.967 62.300 -0.011 0.000 1.069 101 V CB 0.039 31.837 31.823 -0.041 0.000 0.944 101 V HN 0.469 nan 8.190 nan 0.000 0.449 102 N N 1.022 119.712 118.700 -0.018 0.000 3.217 102 N HA 0.221 4.961 4.740 -0.000 0.000 0.236 102 N C -3.508 172.008 175.510 0.010 0.000 1.136 102 N CA -0.526 52.509 53.050 -0.026 0.000 0.997 102 N CB 2.731 41.176 38.487 -0.069 0.000 1.658 102 N HN -0.003 nan 8.380 nan 0.000 0.527 103 P HA 0.058 nan 4.420 nan 0.000 0.264 103 P C -0.631 176.693 177.300 0.039 0.000 1.193 103 P CA -0.053 63.068 63.100 0.035 0.000 0.763 103 P CB 0.712 32.425 31.700 0.021 0.000 0.810 104 V N 3.436 123.384 119.914 0.058 0.000 2.444 104 V HA 0.506 4.626 4.120 -0.000 0.000 0.294 104 V C 0.439 176.456 176.094 -0.129 0.000 1.022 104 V CA -0.671 61.647 62.300 0.030 0.000 0.850 104 V CB 1.553 33.479 31.823 0.171 0.000 0.992 104 V HN 0.672 nan 8.190 nan 0.000 0.426 105 A N 4.342 127.099 122.820 -0.104 0.000 2.654 105 A HA 0.624 4.944 4.320 -0.000 0.000 0.345 105 A C -0.142 177.365 177.584 -0.129 0.000 1.368 105 A CA -0.633 51.301 52.037 -0.171 0.000 0.895 105 A CB 0.227 19.155 19.000 -0.120 0.000 1.143 105 A HN 0.667 nan 8.150 nan 0.000 0.490 106 K N 1.883 122.174 120.400 -0.181 0.000 2.316 106 K HA 0.153 4.473 4.320 -0.000 0.000 0.289 106 K C -0.147 176.476 176.600 0.038 0.000 1.070 106 K CA 0.167 56.465 56.287 0.019 0.000 0.928 106 K CB -0.349 32.229 32.500 0.130 0.000 1.039 106 K HN 0.766 nan 8.250 nan 0.000 0.480 107 H N 2.145 121.188 119.070 -0.044 0.000 2.525 107 H HA 0.556 5.111 4.556 -0.000 0.000 0.339 107 H C -0.094 175.259 175.328 0.042 0.000 1.109 107 H CA -0.247 55.739 56.048 -0.103 0.000 1.352 107 H CB 0.974 30.734 29.762 -0.004 0.000 1.461 107 H HN 0.830 nan 8.280 nan 0.000 0.533 108 G N 3.088 111.831 108.800 -0.095 0.000 2.523 108 G HA2 0.127 4.087 3.960 -0.000 0.000 0.291 108 G HA3 0.127 4.087 3.960 -0.000 0.000 0.291 108 G C -1.873 173.220 174.900 0.322 0.000 1.450 108 G CA -0.710 44.524 45.100 0.223 0.000 0.790 108 G HN 0.646 nan 8.290 nan 0.000 0.496 109 N N -1.114 117.817 118.700 0.386 0.000 2.853 109 N HA 0.457 5.197 4.740 -0.000 0.000 0.258 109 N C 0.092 175.807 175.510 0.340 0.000 1.444 109 N CA -0.700 52.632 53.050 0.470 0.000 0.837 109 N CB 2.388 41.022 38.487 0.245 0.000 1.489 109 N HN 0.581 nan 8.380 nan 0.000 0.529 110 R N 0.197 120.917 120.500 0.367 0.000 2.811 110 R HA 0.735 5.075 4.340 -0.000 0.000 0.237 110 R C -0.445 175.930 176.300 0.125 0.000 1.231 110 R CA -0.357 55.856 56.100 0.188 0.000 1.070 110 R CB 0.059 30.488 30.300 0.215 0.000 1.126 110 R HN 0.597 nan 8.270 nan 0.000 0.540 111 A N -0.747 122.122 122.820 0.081 0.000 2.594 111 A HA 0.321 4.641 4.320 -0.000 0.000 0.296 111 A C 0.110 177.714 177.584 0.035 0.000 1.061 111 A CA -0.756 51.311 52.037 0.050 0.000 0.689 111 A CB 1.173 20.192 19.000 0.031 0.000 1.280 111 A HN 0.471 nan 8.150 nan 0.000 0.406 112 V N -1.053 118.874 119.914 0.022 0.000 3.406 112 V HA 0.156 4.276 4.120 -0.000 0.000 0.263 112 V C 0.738 176.836 176.094 0.007 0.000 1.172 112 V CA 1.203 63.511 62.300 0.015 0.000 1.140 112 V CB -0.105 31.724 31.823 0.009 0.000 0.784 112 V HN 0.610 nan 8.190 nan 0.000 0.467 113 S N 1.747 117.448 115.700 0.001 0.000 3.036 113 S HA 0.578 5.048 4.470 -0.000 0.000 0.301 113 S C 1.264 175.866 174.600 0.002 0.000 1.205 113 S CA 0.405 58.604 58.200 -0.003 0.000 0.999 113 S CB -0.062 63.130 63.200 -0.014 0.000 1.337 113 S HN 1.157 nan 8.310 nan 0.000 0.515 114 G N 2.915 111.717 108.800 0.004 0.000 3.274 114 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.313 114 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.313 114 G C 0.231 175.134 174.900 0.005 0.000 1.295 114 G CA 0.455 45.557 45.100 0.004 0.000 1.004 114 G HN 0.522 nan 8.290 nan 0.000 0.614 115 K N 0.519 120.920 120.400 0.002 0.000 3.506 115 K HA 0.245 4.565 4.320 -0.000 0.000 0.154 115 K C 0.760 177.356 176.600 -0.006 0.000 0.966 115 K CA 0.804 57.091 56.287 -0.001 0.000 0.896 115 K CB -0.025 32.472 32.500 -0.005 0.000 0.679 115 K HN 0.792 nan 8.250 nan 0.000 0.422 116 S N -1.299 114.400 115.700 -0.001 0.000 2.622 116 S HA 0.193 4.663 4.470 -0.000 0.000 0.236 116 S C 0.828 175.428 174.600 -0.000 0.000 0.956 116 S CA -0.360 57.839 58.200 -0.001 0.000 0.971 116 S CB 0.609 63.813 63.200 0.008 0.000 0.782 116 S HN 0.269 nan 8.310 nan 0.000 0.468 117 G N 1.613 110.413 108.800 0.001 0.000 2.415 117 G HA2 0.393 4.353 3.960 -0.000 0.000 0.269 117 G HA3 0.393 4.353 3.960 -0.000 0.000 0.269 117 G C 0.827 175.714 174.900 -0.022 0.000 1.209 117 G CA -0.103 45.005 45.100 0.013 0.000 0.835 117 G HN 0.359 nan 8.290 nan 0.000 0.534 118 S N 1.712 117.409 115.700 -0.005 0.000 2.402 118 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 118 S C 2.473 176.912 174.600 -0.269 0.000 1.030 118 S CA 1.695 59.844 58.200 -0.085 0.000 1.003 118 S CB -0.276 62.930 63.200 0.011 0.000 0.813 118 S HN 0.993 nan 8.310 nan 0.000 0.477 119 A N 1.938 124.658 122.820 -0.167 0.000 1.969 119 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 119 A C 1.993 179.413 177.584 -0.273 0.000 1.169 119 A CA 1.422 53.258 52.037 -0.336 0.000 0.635 119 A CB -0.602 18.327 19.000 -0.118 0.000 0.810 119 A HN 0.607 nan 8.150 nan 0.000 0.445 120 D N 0.023 120.333 120.400 -0.150 0.000 2.103 120 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 120 D C 2.170 178.399 176.300 -0.119 0.000 0.978 120 D CA 1.557 55.493 54.000 -0.106 0.000 0.829 120 D CB -0.431 40.337 40.800 -0.053 0.000 0.981 120 D HN 0.248 nan 8.370 nan 0.000 0.464 121 V N 1.860 121.695 119.914 -0.133 0.000 2.255 121 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 121 V C 2.786 178.786 176.094 -0.156 0.000 1.051 121 V CA 1.338 63.559 62.300 -0.131 0.000 1.018 121 V CB -0.756 30.986 31.823 -0.136 0.000 0.641 121 V HN 0.153 nan 8.190 nan 0.000 0.445 122 L N -0.101 120.977 121.223 -0.242 0.000 2.042 122 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 122 L C 2.697 179.515 176.870 -0.087 0.000 1.076 122 L CA 2.139 56.833 54.840 -0.244 0.000 0.749 122 L CB -0.630 41.119 42.059 -0.516 0.000 0.893 122 L HN 0.468 nan 8.230 nan 0.000 0.432 123 E N 0.397 120.532 120.200 -0.108 0.000 2.110 123 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 123 E C 2.193 178.774 176.600 -0.032 0.000 0.988 123 E CA 1.183 57.555 56.400 -0.047 0.000 0.804 123 E CB 0.037 29.691 29.700 -0.078 0.000 0.745 123 E HN 0.472 nan 8.360 nan 0.000 0.458 124 A N 1.002 123.790 122.820 -0.052 0.000 1.902 124 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 124 A C 2.012 179.577 177.584 -0.032 0.000 1.181 124 A CA 0.915 52.927 52.037 -0.041 0.000 0.623 124 A CB -0.414 18.555 19.000 -0.052 0.000 0.818 124 A HN 0.296 nan 8.150 nan 0.000 0.443 125 L N -1.254 119.947 121.223 -0.037 0.000 2.456 125 L HA 0.065 4.405 4.340 -0.000 0.000 0.224 125 L C 1.910 178.787 176.870 0.011 0.000 1.148 125 L CA 1.604 56.431 54.840 -0.022 0.000 0.825 125 L CB -1.301 40.736 42.059 -0.038 0.000 0.937 125 L HN 0.732 nan 8.230 nan 0.000 0.450 126 G N -2.734 106.080 108.800 0.023 0.000 2.211 126 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.201 126 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.201 126 G C 0.285 175.218 174.900 0.054 0.000 0.997 126 G CA -0.081 45.035 45.100 0.027 0.000 0.652 126 G HN 0.257 nan 8.290 nan 0.000 0.500 127 Y N 2.191 122.465 120.300 -0.044 0.000 2.497 127 Y HA 0.444 4.994 4.550 -0.000 0.000 0.334 127 Y C 0.674 176.563 175.900 -0.017 0.000 1.199 127 Y CA 0.105 58.192 58.100 -0.021 0.000 1.425 127 Y CB 0.645 39.086 38.460 -0.032 0.000 1.291 127 Y HN 0.146 nan 8.280 nan 0.000 0.562 128 N N 7.411 125.851 118.700 -0.433 0.000 2.602 128 N HA 0.021 4.761 4.740 -0.000 0.000 0.238 128 N C 0.963 176.390 175.510 -0.137 0.000 1.084 128 N CA -0.089 52.819 53.050 -0.236 0.000 0.952 128 N CB 0.023 38.366 38.487 -0.240 0.000 1.244 128 N HN 0.906 nan 8.380 nan 0.000 0.512 129 I N 0.432 121.082 120.570 0.134 0.000 2.953 129 I HA -0.015 4.155 4.170 -0.000 0.000 0.271 129 I C 0.029 176.313 176.117 0.279 0.000 1.286 129 I CA 0.863 62.364 61.300 0.335 0.000 1.449 129 I CB -0.061 37.979 38.000 0.067 0.000 1.086 129 I HN 0.284 nan 8.210 nan 0.000 0.483 130 I N 3.023 123.652 120.570 0.098 0.000 2.310 130 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 130 I C -0.729 175.296 176.117 -0.154 0.000 1.073 130 I CA -0.508 60.769 61.300 -0.038 0.000 1.216 130 I CB 1.177 39.115 38.000 -0.102 0.000 1.415 130 I HN -0.111 nan 8.210 nan 0.000 0.480 131 V N 8.131 127.999 119.914 -0.077 0.000 2.334 131 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 131 V C -2.186 173.930 176.094 0.038 0.000 1.016 131 V CA -1.918 60.387 62.300 0.008 0.000 0.832 131 V CB 1.291 33.211 31.823 0.163 0.000 0.999 131 V HN 0.493 nan 8.190 nan 0.000 0.439 132 P HA 0.115 nan 4.420 nan 0.000 0.266 132 P C -1.657 175.770 177.300 0.211 0.000 1.195 132 P CA -1.063 62.123 63.100 0.143 0.000 0.768 132 P CB 0.318 32.074 31.700 0.093 0.000 0.838 133 P HA -0.283 nan 4.420 nan 0.000 0.218 133 P C 1.162 178.556 177.300 0.157 0.000 1.154 133 P CA 1.901 65.149 63.100 0.245 0.000 0.872 133 P CB -0.044 31.725 31.700 0.114 0.000 0.790 134 E N 0.887 121.147 120.200 0.100 0.000 2.031 134 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 134 E C 2.266 178.909 176.600 0.071 0.000 0.994 134 E CA 1.094 57.535 56.400 0.069 0.000 0.800 134 E CB -1.109 28.619 29.700 0.047 0.000 0.752 134 E HN 0.270 nan 8.360 nan 0.000 0.447 135 R N 1.039 121.585 120.500 0.075 0.000 2.189 135 R HA 0.034 4.374 4.340 -0.000 0.000 0.218 135 R C 2.332 178.682 176.300 0.085 0.000 1.074 135 R CA 0.993 57.132 56.100 0.066 0.000 0.991 135 R CB -0.190 30.140 30.300 0.050 0.000 0.883 135 R HN 0.244 nan 8.270 nan 0.000 0.457 136 A N 1.433 124.324 122.820 0.118 0.000 1.865 136 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 136 A C 2.027 179.657 177.584 0.078 0.000 1.191 136 A CA 1.774 53.883 52.037 0.120 0.000 0.623 136 A CB -0.476 18.628 19.000 0.173 0.000 0.826 136 A HN 0.226 nan 8.150 nan 0.000 0.444 137 K N 0.094 120.536 120.400 0.071 0.000 2.074 137 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 137 K C 1.903 178.532 176.600 0.048 0.000 1.048 137 K CA 2.110 58.425 56.287 0.048 0.000 0.926 137 K CB -0.337 32.190 32.500 0.044 0.000 0.713 137 K HN 0.515 nan 8.250 nan 0.000 0.444 138 E N 0.221 120.453 120.200 0.053 0.000 2.012 138 E HA -0.157 4.192 4.350 -0.000 0.000 0.197 138 E C 1.908 178.545 176.600 0.061 0.000 1.007 138 E CA 1.920 58.350 56.400 0.050 0.000 0.816 138 E CB -0.388 29.340 29.700 0.047 0.000 0.762 138 E HN 0.325 nan 8.360 nan 0.000 0.451 139 L N -0.144 121.125 121.223 0.078 0.000 2.051 139 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 139 L C 2.471 179.411 176.870 0.116 0.000 1.076 139 L CA 1.151 56.056 54.840 0.108 0.000 0.758 139 L CB -0.623 41.523 42.059 0.146 0.000 0.890 139 L HN 0.141 nan 8.230 nan 0.000 0.433 140 V N 0.070 120.037 119.914 0.088 0.000 2.407 140 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 140 V C 2.167 178.302 176.094 0.069 0.000 1.055 140 V CA 1.891 64.235 62.300 0.074 0.000 1.049 140 V CB -0.701 31.142 31.823 0.033 0.000 0.662 140 V HN 0.533 nan 8.190 nan 0.000 0.455 141 N N 0.155 118.889 118.700 0.057 0.000 2.207 141 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 141 N C 1.752 177.293 175.510 0.051 0.000 1.020 141 N CA 0.845 53.923 53.050 0.046 0.000 0.858 141 N CB -0.244 38.265 38.487 0.037 0.000 0.991 141 N HN 0.387 nan 8.380 nan 0.000 0.427 142 K N 0.489 120.925 120.400 0.059 0.000 2.217 142 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 142 K C 1.571 178.212 176.600 0.069 0.000 1.051 142 K CA 1.146 57.468 56.287 0.057 0.000 0.952 142 K CB -0.264 32.270 32.500 0.057 0.000 0.736 142 K HN 0.461 nan 8.250 nan 0.000 0.453 143 T N -4.594 110.018 114.554 0.097 0.000 3.130 143 T HA 0.167 4.517 4.350 -0.000 0.000 0.288 143 T C 0.422 175.203 174.700 0.135 0.000 0.936 143 T CA -0.141 62.026 62.100 0.112 0.000 0.897 143 T CB -0.102 68.855 68.868 0.148 0.000 1.178 143 T HN 0.236 nan 8.240 nan 0.000 0.543 144 N N -0.270 118.509 118.700 0.131 0.000 2.850 144 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 144 N C -0.768 174.870 175.510 0.214 0.000 1.060 144 N CA 0.648 53.774 53.050 0.128 0.000 0.825 144 N CB -0.785 37.758 38.487 0.093 0.000 1.132 144 N HN 0.668 nan 8.380 nan 0.000 0.564 145 F N 0.008 119.990 119.950 0.055 0.000 2.628 145 F HA 0.657 5.184 4.527 0.000 0.000 0.309 145 F C -1.583 174.283 175.800 0.110 0.000 1.108 145 F CA -0.608 57.431 58.000 0.065 0.000 0.971 145 F CB 1.785 40.813 39.000 0.048 0.000 1.279 145 F HN -0.234 nan 8.300 nan 0.000 0.441 146 V N 5.935 125.396 119.914 -0.755 0.000 3.077 146 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 146 V C -2.167 173.568 176.094 -0.598 0.000 1.276 146 V CA -0.709 61.361 62.300 -0.384 0.000 0.993 146 V CB 2.171 33.947 31.823 -0.078 0.000 1.076 146 V HN 0.716 nan 8.190 nan 0.000 0.434 147 F N 6.402 126.172 119.950 -0.300 0.000 2.411 147 F HA 0.683 5.210 4.527 -0.000 0.000 0.352 147 F C -0.651 175.150 175.800 0.001 0.000 1.123 147 F CA -0.851 57.029 58.000 -0.199 0.000 1.044 147 F CB 1.262 40.203 39.000 -0.099 0.000 1.135 147 F HN 0.394 nan 8.300 nan 0.000 0.461 148 L N 8.231 129.045 121.223 -0.681 0.000 2.270 148 L HA 0.264 4.603 4.340 -0.000 0.000 0.286 148 L C -0.304 176.206 176.870 -0.601 0.000 1.059 148 L CA -0.456 54.011 54.840 -0.622 0.000 0.839 148 L CB 0.488 42.128 42.059 -0.697 0.000 1.221 148 L HN 0.635 nan 8.230 nan 0.000 0.431 149 F N 3.020 122.698 119.950 -0.452 0.000 2.487 149 F HA 0.126 4.653 4.527 -0.000 0.000 0.364 149 F C 1.529 177.429 175.800 0.167 0.000 1.126 149 F CA -0.596 57.300 58.000 -0.173 0.000 1.135 149 F CB 1.197 40.301 39.000 0.174 0.000 1.127 149 F HN 0.723 nan 8.300 nan 0.000 0.559 150 A N 4.940 127.907 122.820 0.244 0.000 1.915 150 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 150 A C 1.997 179.596 177.584 0.025 0.000 1.198 150 A CA 2.239 54.416 52.037 0.234 0.000 0.647 150 A CB -0.701 18.346 19.000 0.078 0.000 0.825 150 A HN 0.899 nan 8.150 nan 0.000 0.456 151 Q N -2.697 116.826 119.800 -0.462 0.000 2.170 151 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 151 Q C 1.963 177.805 176.000 -0.262 0.000 0.976 151 Q CA 1.762 57.306 55.803 -0.431 0.000 0.858 151 Q CB -0.268 28.046 28.738 -0.706 0.000 0.907 151 Q HN 0.879 nan 8.270 nan 0.000 0.433 152 Y N -0.968 119.101 120.300 -0.384 0.000 2.314 152 Y HA -0.129 4.421 4.550 0.000 0.000 0.294 152 Y C 1.118 176.901 175.900 -0.195 0.000 1.119 152 Y CA 0.944 58.933 58.100 -0.184 0.000 1.179 152 Y CB 0.266 38.706 38.460 -0.033 0.000 1.025 152 Y HN 0.007 nan 8.280 nan 0.000 0.541 153 Y N -1.350 118.889 120.300 -0.102 0.000 2.482 153 Y HA 0.094 4.644 4.550 -0.000 0.000 0.270 153 Y C 0.541 176.177 175.900 -0.440 0.000 1.152 153 Y CA 0.491 58.426 58.100 -0.275 0.000 1.292 153 Y CB 0.125 38.428 38.460 -0.262 0.000 1.070 153 Y HN 0.084 nan 8.280 nan 0.000 0.528 154 H N 0.418 119.507 119.070 0.031 0.000 2.386 154 H HA 0.215 4.771 4.556 -0.000 0.000 0.232 154 H C -1.828 173.460 175.328 -0.067 0.000 1.416 154 H CA -1.754 54.300 56.048 0.010 0.000 1.285 154 H CB 0.511 30.318 29.762 0.075 0.000 1.625 154 H HN 0.191 nan 8.280 nan 0.000 0.521 155 P HA -0.094 nan 4.420 nan 0.000 0.220 155 P C 1.467 178.735 177.300 -0.052 0.000 1.148 155 P CA 0.824 63.862 63.100 -0.104 0.000 0.803 155 P CB 0.394 31.979 31.700 -0.191 0.000 0.782 156 A N 0.139 122.951 122.820 -0.014 0.000 1.972 156 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 156 A C 2.248 179.826 177.584 -0.011 0.000 1.169 156 A CA 1.559 53.594 52.037 -0.003 0.000 0.635 156 A CB -1.296 17.721 19.000 0.028 0.000 0.810 156 A HN 0.018 nan 8.150 nan 0.000 0.446 157 M N 0.639 120.238 119.600 -0.003 0.000 2.195 157 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 157 M C 2.046 178.284 176.300 -0.103 0.000 1.066 157 M CA 2.130 57.390 55.300 -0.067 0.000 1.089 157 M CB -1.128 31.439 32.600 -0.054 0.000 1.377 157 M HN 0.757 nan 8.290 nan 0.000 0.411 158 K N -0.112 120.244 120.400 -0.072 0.000 2.173 158 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 158 K C 1.263 177.820 176.600 -0.071 0.000 1.046 158 K CA 1.746 57.991 56.287 -0.069 0.000 0.929 158 K CB -0.710 31.758 32.500 -0.053 0.000 0.720 158 K HN 0.351 nan 8.250 nan 0.000 0.453 159 N N 0.752 119.412 118.700 -0.066 0.000 2.520 159 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 159 N C 1.233 176.698 175.510 -0.076 0.000 1.068 159 N CA 1.243 54.259 53.050 -0.055 0.000 0.911 159 N CB 0.231 38.697 38.487 -0.035 0.000 0.961 159 N HN 0.185 nan 8.380 nan 0.000 0.446 160 V N -0.289 119.543 119.914 -0.137 0.000 3.528 160 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 160 V C 2.060 178.045 176.094 -0.181 0.000 1.404 160 V CA 0.336 62.520 62.300 -0.192 0.000 1.065 160 V CB 0.137 31.709 31.823 -0.419 0.000 0.904 160 V HN 0.099 nan 8.190 nan 0.000 0.435 161 A N 1.487 124.222 122.820 -0.142 0.000 1.849 161 A HA -0.349 3.970 4.320 -0.000 0.000 0.217 161 A C 2.061 179.602 177.584 -0.071 0.000 1.202 161 A CA 2.726 54.701 52.037 -0.104 0.000 0.629 161 A CB -1.022 17.934 19.000 -0.073 0.000 0.834 161 A HN 0.613 nan 8.150 nan 0.000 0.447 162 N N -0.644 118.025 118.700 -0.052 0.000 2.060 162 N HA -0.183 4.557 4.740 -0.000 0.000 0.195 162 N C 1.684 177.176 175.510 -0.030 0.000 1.028 162 N CA 1.810 54.841 53.050 -0.032 0.000 0.861 162 N CB -0.167 38.306 38.487 -0.024 0.000 1.029 162 N HN 0.251 nan 8.380 nan 0.000 0.428 163 V N 1.399 121.291 119.914 -0.036 0.000 2.261 163 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 163 V C 2.458 178.537 176.094 -0.025 0.000 1.047 163 V CA 1.569 63.856 62.300 -0.022 0.000 1.015 163 V CB -0.589 31.224 31.823 -0.016 0.000 0.642 163 V HN 0.351 nan 8.190 nan 0.000 0.446 164 R N 0.033 120.501 120.500 -0.053 0.000 2.096 164 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 164 R C 2.441 178.725 176.300 -0.027 0.000 1.139 164 R CA 1.971 58.043 56.100 -0.047 0.000 0.952 164 R CB -0.467 29.776 30.300 -0.095 0.000 0.854 164 R HN 0.493 nan 8.270 nan 0.000 0.436 165 K N 0.172 120.555 120.400 -0.029 0.000 2.002 165 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 165 K C 1.973 178.569 176.600 -0.008 0.000 1.048 165 K CA 1.946 58.224 56.287 -0.015 0.000 0.930 165 K CB -0.057 32.435 32.500 -0.014 0.000 0.714 165 K HN 0.070 nan 8.250 nan 0.000 0.438 166 T N 2.143 116.692 114.554 -0.008 0.000 2.720 166 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 166 T C 1.845 176.546 174.700 0.001 0.000 1.037 166 T CA 1.341 63.440 62.100 -0.002 0.000 1.144 166 T CB -0.163 68.704 68.868 -0.002 0.000 0.864 166 T HN 0.159 nan 8.240 nan 0.000 0.444 167 L N 0.510 121.734 121.223 0.002 0.000 2.017 167 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 167 L C 1.961 178.835 176.870 0.006 0.000 1.073 167 L CA 1.151 55.995 54.840 0.007 0.000 0.745 167 L CB -1.070 40.996 42.059 0.012 0.000 0.894 167 L HN 0.560 nan 8.230 nan 0.000 0.432 168 G N 1.199 110.000 108.800 0.003 0.000 2.314 168 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.292 168 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.292 168 G C -0.107 174.795 174.900 0.003 0.000 1.059 168 G CA 0.700 45.801 45.100 0.001 0.000 0.982 168 G HN 0.549 nan 8.290 nan 0.000 0.505 169 I N -4.551 116.022 120.570 0.005 0.000 3.181 169 I HA 0.795 4.965 4.170 -0.000 0.000 0.311 169 I C -0.296 175.825 176.117 0.007 0.000 1.287 169 I CA -2.030 59.274 61.300 0.007 0.000 0.958 169 I CB 1.327 39.336 38.000 0.014 0.000 1.294 169 I HN -0.133 nan 8.210 nan 0.000 0.467 170 R N 2.668 123.171 120.500 0.005 0.000 2.370 170 R HA 0.362 4.702 4.340 -0.000 0.000 0.309 170 R C -0.003 176.304 176.300 0.011 0.000 1.059 170 R CA -0.019 56.081 56.100 0.001 0.000 0.981 170 R CB 0.084 30.386 30.300 0.003 0.000 0.972 170 R HN 0.914 nan 8.270 nan 0.000 0.437 171 T N -1.796 112.769 114.554 0.019 0.000 2.841 171 T HA 0.352 4.702 4.350 -0.000 0.000 0.276 171 T C 1.430 176.102 174.700 -0.047 0.000 1.003 171 T CA -0.912 61.201 62.100 0.021 0.000 0.995 171 T CB 0.975 69.917 68.868 0.124 0.000 1.260 171 T HN 0.495 nan 8.240 nan 0.000 0.581 172 I N -0.577 119.890 120.570 -0.171 0.000 2.454 172 I HA -0.009 4.161 4.170 -0.000 0.000 0.254 172 I C 1.614 177.525 176.117 -0.344 0.000 1.156 172 I CA 1.228 62.309 61.300 -0.366 0.000 1.433 172 I CB -0.210 37.338 38.000 -0.753 0.000 1.082 172 I HN 0.646 nan 8.210 nan 0.000 0.432 173 F N 1.081 120.934 119.950 -0.160 0.000 2.269 173 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 173 F C 2.233 177.983 175.800 -0.083 0.000 1.082 173 F CA 1.066 59.011 58.000 -0.091 0.000 1.360 173 F CB -0.626 38.344 39.000 -0.050 0.000 1.041 173 F HN 0.175 nan 8.300 nan 0.000 0.512 174 N N 0.914 119.657 118.700 0.072 0.000 2.443 174 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 174 N C 1.536 177.022 175.510 -0.040 0.000 1.037 174 N CA 1.347 54.401 53.050 0.006 0.000 0.896 174 N CB -0.212 38.259 38.487 -0.027 0.000 0.959 174 N HN 0.448 nan 8.380 nan 0.000 0.442 175 I N -2.954 117.568 120.570 -0.079 0.000 3.927 175 I HA 0.229 4.399 4.170 -0.000 0.000 0.332 175 I C 0.883 176.970 176.117 -0.049 0.000 1.485 175 I CA -0.032 61.212 61.300 -0.094 0.000 1.131 175 I CB -0.044 37.842 38.000 -0.189 0.000 1.092 175 I HN -0.138 nan 8.210 nan 0.000 0.410 176 L N 0.736 121.947 121.223 -0.020 0.000 2.425 176 L HA 0.354 4.694 4.340 -0.000 0.000 0.215 176 L C 2.608 179.521 176.870 0.072 0.000 1.065 176 L CA 0.907 55.757 54.840 0.016 0.000 0.842 176 L CB -0.502 41.556 42.059 -0.001 0.000 1.033 176 L HN 0.411 nan 8.230 nan 0.000 0.474 177 G N 2.488 111.324 108.800 0.059 0.000 2.766 177 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.222 177 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.222 177 G C -0.495 174.559 174.900 0.255 0.000 1.225 177 G CA 1.410 46.560 45.100 0.083 0.000 0.784 177 G HN 0.282 nan 8.290 nan 0.000 0.631 178 P HA -0.031 nan 4.420 nan 0.000 0.223 178 P C 1.559 179.004 177.300 0.243 0.000 1.144 178 P CA 0.946 64.179 63.100 0.221 0.000 0.783 178 P CB -0.122 31.655 31.700 0.129 0.000 0.771 179 L N -0.356 120.997 121.223 0.218 0.000 2.592 179 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 179 L C 1.159 178.160 176.870 0.217 0.000 1.127 179 L CA 0.727 55.728 54.840 0.269 0.000 0.884 179 L CB -0.472 41.708 42.059 0.202 0.000 1.065 179 L HN 0.043 nan 8.230 nan 0.000 0.457 180 T N -4.664 110.011 114.554 0.200 0.000 3.448 180 T HA 0.137 4.487 4.350 -0.000 0.000 0.271 180 T C 0.147 174.865 174.700 0.030 0.000 1.002 180 T CA -0.594 61.597 62.100 0.152 0.000 0.995 180 T CB -0.572 68.392 68.868 0.161 0.000 1.153 180 T HN 0.046 nan 8.240 nan 0.000 0.510 181 N N 2.737 121.406 118.700 -0.053 0.000 2.434 181 N HA 0.156 4.896 4.740 -0.000 0.000 0.268 181 N C -1.667 173.683 175.510 -0.266 0.000 1.256 181 N CA -1.414 51.475 53.050 -0.267 0.000 0.914 181 N CB 0.844 39.286 38.487 -0.075 0.000 1.088 181 N HN 0.043 nan 8.380 nan 0.000 0.478 182 P HA -0.114 nan 4.420 nan 0.000 0.226 182 P C -0.058 177.114 177.300 -0.213 0.000 1.146 182 P CA 0.855 63.773 63.100 -0.305 0.000 0.773 182 P CB 0.253 31.669 31.700 -0.472 0.000 0.772 183 A N -1.443 121.252 122.820 -0.208 0.000 2.348 183 A HA 0.126 4.445 4.320 -0.000 0.000 0.224 183 A C 1.070 178.597 177.584 -0.095 0.000 1.227 183 A CA 0.247 52.204 52.037 -0.134 0.000 0.885 183 A CB -1.017 17.904 19.000 -0.131 0.000 0.933 183 A HN 0.208 nan 8.150 nan 0.000 0.506 184 N N -1.876 116.757 118.700 -0.111 0.000 2.828 184 N HA -0.202 4.537 4.740 -0.000 0.000 0.248 184 N C 0.356 175.799 175.510 -0.112 0.000 1.044 184 N CA 0.051 53.028 53.050 -0.122 0.000 0.851 184 N CB -1.256 37.166 38.487 -0.108 0.000 1.136 184 N HN 0.845 nan 8.380 nan 0.000 0.572 185 A N 0.881 123.669 122.820 -0.052 0.000 2.610 185 A HA -0.131 4.189 4.320 -0.000 0.000 0.250 185 A C 1.239 178.828 177.584 0.008 0.000 0.978 185 A CA 0.768 52.821 52.037 0.027 0.000 0.827 185 A CB 0.316 19.363 19.000 0.079 0.000 0.867 185 A HN 0.324 nan 8.150 nan 0.000 0.495 186 K N 1.331 121.735 120.400 0.007 0.000 2.314 186 K HA 0.061 4.381 4.320 -0.000 0.000 0.198 186 K C -0.502 175.910 176.600 -0.313 0.000 1.045 186 K CA 0.964 57.130 56.287 -0.201 0.000 0.988 186 K CB 0.031 32.336 32.500 -0.325 0.000 0.783 186 K HN 0.754 nan 8.250 nan 0.000 0.484 187 Y N 0.276 120.671 120.300 0.160 0.000 2.409 187 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 187 Y C 0.032 176.030 175.900 0.164 0.000 1.033 187 Y CA -1.028 57.162 58.100 0.150 0.000 1.094 187 Y CB 1.800 40.309 38.460 0.083 0.000 1.210 187 Y HN -0.139 nan 8.280 nan 0.000 0.456 188 Q N 2.168 122.105 119.800 0.228 0.000 2.403 188 Q HA 0.518 4.858 4.340 -0.000 0.000 0.267 188 Q C -2.576 173.486 176.000 0.103 0.000 0.991 188 Q CA -0.697 55.201 55.803 0.159 0.000 0.906 188 Q CB 1.823 30.644 28.738 0.139 0.000 1.422 188 Q HN 0.680 nan 8.270 nan 0.000 0.400 189 L N 4.236 125.524 121.223 0.108 0.000 2.298 189 L HA 0.711 5.051 4.340 -0.000 0.000 0.284 189 L C -1.497 175.420 176.870 0.078 0.000 1.013 189 L CA -0.183 54.717 54.840 0.099 0.000 0.824 189 L CB 1.375 43.501 42.059 0.112 0.000 1.221 189 L HN 0.926 nan 8.230 nan 0.000 0.418 190 M N 4.434 124.069 119.600 0.059 0.000 2.190 190 M HA 0.647 5.127 4.480 -0.000 0.000 0.312 190 M C -0.369 175.980 176.300 0.082 0.000 0.990 190 M CA -0.492 54.843 55.300 0.058 0.000 0.927 190 M CB 1.420 34.029 32.600 0.015 0.000 1.571 190 M HN 0.764 nan 8.290 nan 0.000 0.427 191 G N 4.409 113.268 108.800 0.099 0.000 2.335 191 G HA2 0.552 4.512 3.960 -0.000 0.000 0.314 191 G HA3 0.552 4.512 3.960 -0.000 0.000 0.314 191 G C -0.678 174.326 174.900 0.173 0.000 1.129 191 G CA -0.554 44.627 45.100 0.135 0.000 0.912 191 G HN 0.729 nan 8.290 nan 0.000 0.443 192 V N 1.487 121.536 119.914 0.225 0.000 2.617 192 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 192 V C 0.917 177.277 176.094 0.443 0.000 1.048 192 V CA -0.839 61.620 62.300 0.266 0.000 0.964 192 V CB 1.476 33.426 31.823 0.211 0.000 1.004 192 V HN 0.536 nan 8.190 nan 0.000 0.466 193 F N 2.809 122.897 119.950 0.231 0.000 2.604 193 F HA 0.209 4.736 4.527 -0.000 0.000 0.298 193 F C 1.175 177.191 175.800 0.361 0.000 1.131 193 F CA 0.625 58.801 58.000 0.295 0.000 1.457 193 F CB -0.062 39.043 39.000 0.175 0.000 1.095 193 F HN 0.886 nan 8.300 nan 0.000 0.574 194 S N -1.763 113.956 115.700 0.031 0.000 2.541 194 S HA 0.301 4.771 4.470 -0.000 0.000 0.271 194 S C 0.429 174.453 174.600 -0.960 0.000 1.133 194 S CA -0.960 56.848 58.200 -0.653 0.000 0.876 194 S CB 1.775 64.797 63.200 -0.296 0.000 1.105 194 S HN 0.088 nan 8.310 nan 0.000 0.470 195 K N 0.710 120.226 120.400 -1.474 0.000 2.228 195 K HA -0.178 4.141 4.320 -0.000 0.000 0.205 195 K C 0.764 177.091 176.600 -0.454 0.000 1.045 195 K CA 1.982 57.742 56.287 -0.879 0.000 0.931 195 K CB -0.286 31.759 32.500 -0.758 0.000 0.727 195 K HN 0.578 nan 8.250 nan 0.000 0.458 196 D N 0.149 120.297 120.400 -0.420 0.000 2.098 196 D HA -0.143 4.497 4.640 -0.000 0.000 0.207 196 D C 1.806 177.981 176.300 -0.208 0.000 0.979 196 D CA 1.105 54.916 54.000 -0.316 0.000 0.878 196 D CB -0.687 39.873 40.800 -0.401 0.000 1.028 196 D HN 0.207 nan 8.370 nan 0.000 0.452 197 H N 0.154 119.156 119.070 -0.114 0.000 2.450 197 H HA -0.187 4.369 4.556 -0.000 0.000 0.291 197 H C 2.227 177.530 175.328 -0.042 0.000 1.128 197 H CA 0.938 56.953 56.048 -0.055 0.000 1.203 197 H CB -0.661 29.092 29.762 -0.015 0.000 1.356 197 H HN 0.087 nan 8.280 nan 0.000 0.503 198 L N 1.220 122.473 121.223 0.050 0.000 2.010 198 L HA -0.237 4.103 4.340 -0.000 0.000 0.219 198 L C 2.190 179.078 176.870 0.031 0.000 1.077 198 L CA 2.227 57.091 54.840 0.040 0.000 0.773 198 L CB -0.830 41.226 42.059 -0.005 0.000 0.892 198 L HN 0.206 nan 8.230 nan 0.000 0.436 199 D N -1.229 119.168 120.400 -0.005 0.000 2.085 199 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 199 D C 2.243 178.552 176.300 0.014 0.000 0.981 199 D CA 1.425 55.423 54.000 -0.004 0.000 0.834 199 D CB -0.118 40.663 40.800 -0.032 0.000 0.992 199 D HN 0.304 nan 8.370 nan 0.000 0.457 200 L N 1.404 122.638 121.223 0.018 0.000 1.965 200 L HA -0.234 4.106 4.340 -0.000 0.000 0.226 200 L C 2.490 179.394 176.870 0.056 0.000 1.083 200 L CA 1.823 56.687 54.840 0.040 0.000 0.790 200 L CB -1.142 40.958 42.059 0.067 0.000 0.898 200 L HN 0.120 nan 8.230 nan 0.000 0.439 201 L N -0.378 120.886 121.223 0.069 0.000 2.127 201 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 201 L C 2.678 179.575 176.870 0.045 0.000 1.089 201 L CA 1.378 56.251 54.840 0.055 0.000 0.757 201 L CB -0.867 41.221 42.059 0.048 0.000 0.899 201 L HN 0.636 nan 8.230 nan 0.000 0.434 202 S N -0.031 115.695 115.700 0.043 0.000 2.345 202 S HA -0.210 4.260 4.470 -0.000 0.000 0.220 202 S C 1.962 176.606 174.600 0.074 0.000 1.031 202 S CA 0.906 59.131 58.200 0.040 0.000 0.996 202 S CB -0.312 62.908 63.200 0.033 0.000 0.882 202 S HN 0.343 nan 8.310 nan 0.000 0.445 203 K N 1.267 121.707 120.400 0.065 0.000 2.103 203 K HA -0.016 4.303 4.320 -0.000 0.000 0.207 203 K C 2.574 179.264 176.600 0.150 0.000 1.048 203 K CA 1.543 57.887 56.287 0.095 0.000 0.930 203 K CB -0.368 32.165 32.500 0.054 0.000 0.716 203 K HN 0.401 nan 8.250 nan 0.000 0.444 204 S N 0.963 116.729 115.700 0.109 0.000 2.356 204 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 204 S C 2.184 176.868 174.600 0.141 0.000 1.032 204 S CA 1.289 59.556 58.200 0.111 0.000 1.005 204 S CB -0.294 62.955 63.200 0.082 0.000 0.867 204 S HN 0.451 nan 8.310 nan 0.000 0.449 205 A N 0.599 123.493 122.820 0.123 0.000 1.978 205 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 205 A C 1.913 179.629 177.584 0.220 0.000 1.170 205 A CA 1.549 53.665 52.037 0.132 0.000 0.636 205 A CB -1.001 17.950 19.000 -0.083 0.000 0.810 205 A HN 0.576 nan 8.150 nan 0.000 0.448 206 Y N 0.863 121.208 120.300 0.075 0.000 2.384 206 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 206 Y C 1.665 177.624 175.900 0.098 0.000 1.152 206 Y CA 1.985 60.135 58.100 0.082 0.000 1.258 206 Y CB -0.075 38.416 38.460 0.051 0.000 0.979 206 Y HN 0.508 nan 8.280 nan 0.000 0.549 207 E N -1.182 119.039 120.200 0.035 0.000 2.498 207 E HA 0.081 4.431 4.350 -0.000 0.000 0.203 207 E C 0.875 177.473 176.600 -0.003 0.000 1.013 207 E CA -0.128 56.239 56.400 -0.054 0.000 0.927 207 E CB 0.300 30.013 29.700 0.022 0.000 1.012 207 E HN 0.236 nan 8.360 nan 0.000 0.482 208 L N 1.014 122.297 121.223 0.099 0.000 2.629 208 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 208 L C -0.210 176.604 176.870 -0.093 0.000 1.151 208 L CA 0.552 55.436 54.840 0.074 0.000 0.924 208 L CB -1.189 41.023 42.059 0.256 0.000 1.137 208 L HN 0.147 nan 8.230 nan 0.000 0.457 209 D N 0.190 120.553 120.400 -0.062 0.000 3.729 209 D HA -0.262 4.378 4.640 -0.000 0.000 0.242 209 D C -0.871 175.263 176.300 -0.278 0.000 1.091 209 D CA 0.545 54.453 54.000 -0.153 0.000 1.096 209 D CB -0.910 39.777 40.800 -0.189 0.000 0.901 209 D HN 0.026 nan 8.370 nan 0.000 0.416 210 F N 2.026 121.912 119.950 -0.105 0.000 2.563 210 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 210 F C 1.434 177.138 175.800 -0.160 0.000 1.076 210 F CA -1.006 56.919 58.000 -0.126 0.000 0.921 210 F CB 1.518 40.469 39.000 -0.081 0.000 1.209 210 F HN -0.008 nan 8.300 nan 0.000 0.462 211 N N 1.014 119.660 118.700 -0.091 0.000 2.109 211 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 211 N C -0.422 175.031 175.510 -0.096 0.000 1.034 211 N CA 1.092 54.026 53.050 -0.194 0.000 0.846 211 N CB 0.106 38.262 38.487 -0.551 0.000 1.010 211 N HN 0.474 nan 8.380 nan 0.000 0.425 212 K N -0.174 120.147 120.400 -0.131 0.000 2.589 212 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 212 K C -2.079 174.535 176.600 0.023 0.000 0.974 212 K CA -0.374 55.918 56.287 0.007 0.000 0.835 212 K CB 1.133 33.681 32.500 0.079 0.000 1.272 212 K HN 0.026 nan 8.250 nan 0.000 0.444 213 I N 5.836 126.387 120.570 -0.031 0.000 2.533 213 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 213 I C -1.518 174.579 176.117 -0.033 0.000 1.056 213 I CA -0.981 60.242 61.300 -0.127 0.000 1.057 213 I CB 1.296 38.944 38.000 -0.587 0.000 1.240 213 I HN 0.664 nan 8.210 nan 0.000 0.423 214 I N 8.060 128.653 120.570 0.038 0.000 2.382 214 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 214 I C -0.938 175.222 176.117 0.072 0.000 1.007 214 I CA -0.695 60.662 61.300 0.096 0.000 1.142 214 I CB 1.532 39.648 38.000 0.193 0.000 1.289 214 I HN 0.404 nan 8.210 nan 0.000 0.453 215 L N 7.780 129.040 121.223 0.062 0.000 2.334 215 L HA 0.604 4.944 4.340 -0.000 0.000 0.277 215 L C -0.031 176.910 176.870 0.117 0.000 1.075 215 L CA -0.431 54.453 54.840 0.074 0.000 0.804 215 L CB 1.495 43.589 42.059 0.058 0.000 1.174 215 L HN 0.404 nan 8.230 nan 0.000 0.438 216 V N 0.084 120.083 119.914 0.140 0.000 2.971 216 V HA 0.618 4.737 4.120 -0.000 0.000 0.309 216 V C -1.687 174.551 176.094 0.240 0.000 1.130 216 V CA -0.882 61.521 62.300 0.170 0.000 0.964 216 V CB 1.780 33.674 31.823 0.118 0.000 1.029 216 V HN 0.606 nan 8.190 nan 0.000 0.427 217 Y N 2.000 122.387 120.300 0.145 0.000 2.373 217 Y HA 0.864 5.414 4.550 -0.000 0.000 0.336 217 Y C 0.026 176.042 175.900 0.193 0.000 0.979 217 Y CA -0.129 58.057 58.100 0.143 0.000 1.080 217 Y CB 1.996 40.516 38.460 0.101 0.000 1.190 217 Y HN 1.215 nan 8.280 nan 0.000 0.446 218 G N 4.826 113.322 108.800 -0.507 0.000 2.495 218 G HA2 0.452 4.412 3.960 -0.000 0.000 0.318 218 G HA3 0.452 4.412 3.960 -0.000 0.000 0.318 218 G C -1.341 173.260 174.900 -0.497 0.000 1.257 218 G CA -0.957 43.944 45.100 -0.333 0.000 0.962 218 G HN 0.686 nan 8.290 nan 0.000 0.483 219 E N 1.962 122.029 120.200 -0.222 0.000 2.404 219 E HA 0.104 4.454 4.350 -0.000 0.000 0.261 219 E C -1.593 174.931 176.600 -0.128 0.000 1.074 219 E CA -1.369 54.946 56.400 -0.142 0.000 0.917 219 E CB 1.610 31.309 29.700 -0.001 0.000 0.965 219 E HN 0.298 nan 8.360 nan 0.000 0.433 220 P HA 0.055 nan 4.420 nan 0.000 0.255 220 P C -0.164 177.072 177.300 -0.107 0.000 1.427 220 P CA 0.230 63.284 63.100 -0.075 0.000 0.863 220 P CB 0.088 31.760 31.700 -0.048 0.000 1.444 221 G N 0.842 109.492 108.800 -0.250 0.000 2.445 221 G HA2 0.089 4.048 3.960 -0.000 0.000 0.233 221 G HA3 0.089 4.048 3.960 -0.000 0.000 0.233 221 G C -0.638 174.113 174.900 -0.249 0.000 1.308 221 G CA -0.553 44.360 45.100 -0.313 0.000 1.179 221 G HN 0.371 nan 8.290 nan 0.000 0.637 222 I N -1.925 118.480 120.570 -0.274 0.000 2.894 222 I HA 0.642 4.812 4.170 -0.000 0.000 0.302 222 I C 0.070 176.252 176.117 0.109 0.000 1.188 222 I CA -1.430 59.907 61.300 0.062 0.000 1.014 222 I CB 2.278 40.331 38.000 0.089 0.000 1.242 222 I HN 0.123 nan 8.210 nan 0.000 0.430 223 D N 2.049 122.612 120.400 0.271 0.000 2.652 223 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 223 D C -0.178 176.211 176.300 0.149 0.000 1.232 223 D CA 0.343 54.485 54.000 0.237 0.000 0.863 223 D CB 0.013 40.954 40.800 0.234 0.000 1.023 223 D HN 0.705 nan 8.370 nan 0.000 0.474 224 E N -1.347 118.924 120.200 0.118 0.000 2.454 224 E HA 0.366 4.716 4.350 -0.000 0.000 0.279 224 E C -1.119 175.533 176.600 0.086 0.000 1.029 224 E CA -0.985 55.471 56.400 0.093 0.000 0.831 224 E CB 2.000 31.765 29.700 0.108 0.000 1.405 224 E HN -0.131 nan 8.360 nan 0.000 0.463 225 V N 1.611 121.572 119.914 0.078 0.000 2.585 225 V HA 0.079 4.199 4.120 -0.000 0.000 0.296 225 V C 0.330 176.514 176.094 0.150 0.000 1.035 225 V CA 0.107 62.458 62.300 0.085 0.000 1.084 225 V CB 1.190 33.048 31.823 0.059 0.000 0.953 225 V HN 0.603 nan 8.190 nan 0.000 0.483 226 S N 7.665 123.411 115.700 0.077 0.000 2.515 226 S HA 0.129 4.599 4.470 -0.000 0.000 0.285 226 S C -0.838 173.803 174.600 0.068 0.000 1.265 226 S CA -0.826 57.402 58.200 0.046 0.000 1.079 226 S CB 0.628 63.814 63.200 -0.022 0.000 0.877 226 S HN 0.744 nan 8.310 nan 0.000 0.493 227 P HA 0.099 nan 4.420 nan 0.000 0.245 227 P C 1.064 178.323 177.300 -0.070 0.000 1.203 227 P CA 0.348 63.422 63.100 -0.043 0.000 0.792 227 P CB -0.070 31.430 31.700 -0.334 0.000 0.997 228 I N -5.096 115.432 120.570 -0.071 0.000 4.032 228 I HA 0.472 4.642 4.170 -0.000 0.000 0.313 228 I C 0.915 177.008 176.117 -0.040 0.000 1.272 228 I CA 0.140 61.401 61.300 -0.064 0.000 1.307 228 I CB 0.395 38.346 38.000 -0.081 0.000 1.155 228 I HN -0.138 nan 8.210 nan 0.000 0.431 229 G N 1.061 109.840 108.800 -0.035 0.000 3.159 229 G HA2 0.251 4.211 3.960 -0.000 0.000 0.150 229 G HA3 0.251 4.211 3.960 -0.000 0.000 0.150 229 G C -1.234 173.628 174.900 -0.063 0.000 1.193 229 G CA -0.560 44.517 45.100 -0.038 0.000 1.177 229 G HN 0.102 nan 8.290 nan 0.000 0.635 230 N N 1.199 119.849 118.700 -0.083 0.000 2.520 230 N HA 0.430 5.170 4.740 -0.000 0.000 0.273 230 N C -0.875 174.504 175.510 -0.219 0.000 1.155 230 N CA 0.588 53.507 53.050 -0.218 0.000 0.967 230 N CB 1.359 39.669 38.487 -0.295 0.000 1.092 230 N HN 0.284 nan 8.380 nan 0.000 0.457 231 T N 2.369 116.716 114.554 -0.346 0.000 2.824 231 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 231 T C -0.576 173.920 174.700 -0.340 0.000 0.993 231 T CA -0.422 61.566 62.100 -0.187 0.000 0.967 231 T CB 0.383 69.186 68.868 -0.107 0.000 0.960 231 T HN 0.156 nan 8.240 nan 0.000 0.441 232 F N 4.033 124.009 119.950 0.044 0.000 2.444 232 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 232 F C 0.390 176.230 175.800 0.066 0.000 1.121 232 F CA -1.211 56.826 58.000 0.061 0.000 0.997 232 F CB 1.260 40.331 39.000 0.117 0.000 1.130 232 F HN 0.392 nan 8.300 nan 0.000 0.454 233 M N 2.041 121.738 119.600 0.161 0.000 2.572 233 M HA 0.693 5.173 4.480 -0.000 0.000 0.299 233 M C -1.541 174.835 176.300 0.126 0.000 1.205 233 M CA -0.890 54.489 55.300 0.132 0.000 0.876 233 M CB 2.708 35.356 32.600 0.080 0.000 1.728 233 M HN 0.202 nan 8.290 nan 0.000 0.458 234 K N 3.596 124.066 120.400 0.116 0.000 2.450 234 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 234 K C -1.291 175.369 176.600 0.100 0.000 0.953 234 K CA -0.262 56.082 56.287 0.095 0.000 0.844 234 K CB 1.900 34.442 32.500 0.070 0.000 1.103 234 K HN 0.832 nan 8.250 nan 0.000 0.429 235 I N 3.454 124.095 120.570 0.118 0.000 2.297 235 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 235 I C -0.029 176.149 176.117 0.101 0.000 1.033 235 I CA -0.964 60.419 61.300 0.137 0.000 1.253 235 I CB 1.122 39.243 38.000 0.203 0.000 1.396 235 I HN 0.000 nan 8.210 nan 0.000 0.476 236 V N 6.128 126.091 119.914 0.082 0.000 2.427 236 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 236 V C 0.218 176.388 176.094 0.126 0.000 1.034 236 V CA -0.144 62.219 62.300 0.105 0.000 0.893 236 V CB 1.578 33.449 31.823 0.080 0.000 0.982 236 V HN 0.943 nan 8.190 nan 0.000 0.452 237 S N 4.133 119.945 115.700 0.186 0.000 2.776 237 S HA 0.536 5.006 4.470 -0.000 0.000 0.292 237 S C 0.347 175.067 174.600 0.201 0.000 1.187 237 S CA -0.959 57.334 58.200 0.154 0.000 0.834 237 S CB 1.661 64.928 63.200 0.112 0.000 1.199 237 S HN 0.353 nan 8.310 nan 0.000 0.514 238 K N 1.014 121.483 120.400 0.116 0.000 2.280 238 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 238 K C 1.413 178.112 176.600 0.166 0.000 1.047 238 K CA 0.955 57.291 56.287 0.083 0.000 0.942 238 K CB -0.327 32.194 32.500 0.034 0.000 0.739 238 K HN 0.678 nan 8.250 nan 0.000 0.457 239 R N 0.037 120.644 120.500 0.178 0.000 2.609 239 R HA 0.272 4.612 4.340 -0.000 0.000 0.326 239 R C 0.293 176.690 176.300 0.161 0.000 1.090 239 R CA 0.359 56.559 56.100 0.166 0.000 1.072 239 R CB -0.232 30.125 30.300 0.096 0.000 1.330 239 R HN 0.070 nan 8.270 nan 0.000 0.572 240 G N 0.650 109.594 108.800 0.241 0.000 2.343 240 G HA2 0.055 4.014 3.960 -0.000 0.000 0.465 240 G HA3 0.055 4.014 3.960 -0.000 0.000 0.465 240 G C -1.497 173.377 174.900 -0.042 0.000 1.282 240 G CA -0.803 44.276 45.100 -0.035 0.000 0.996 240 G HN 0.111 nan 8.290 nan 0.000 0.521 241 I N 0.815 121.306 120.570 -0.131 0.000 2.418 241 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 241 I C -0.083 176.026 176.117 -0.012 0.000 1.008 241 I CA -0.541 60.725 61.300 -0.056 0.000 1.104 241 I CB 1.995 39.930 38.000 -0.108 0.000 1.264 241 I HN 0.619 nan 8.210 nan 0.000 0.438 242 E N 5.428 125.651 120.200 0.039 0.000 2.171 242 E HA 0.371 4.721 4.350 -0.000 0.000 0.271 242 E C -1.017 175.624 176.600 0.069 0.000 0.916 242 E CA -0.700 55.733 56.400 0.056 0.000 0.774 242 E CB 1.487 31.239 29.700 0.087 0.000 1.128 242 E HN 0.455 nan 8.360 nan 0.000 0.403 243 E N 1.612 121.847 120.200 0.058 0.000 2.301 243 E HA 0.367 4.716 4.350 -0.000 0.000 0.275 243 E C -1.116 175.526 176.600 0.071 0.000 1.030 243 E CA -0.431 56.011 56.400 0.069 0.000 0.852 243 E CB 1.809 31.546 29.700 0.062 0.000 1.060 243 E HN 0.154 nan 8.360 nan 0.000 0.401 244 V N 2.895 122.850 119.914 0.070 0.000 2.610 244 V HA 0.202 4.322 4.120 -0.000 0.000 0.288 244 V C -0.372 175.694 176.094 -0.046 0.000 1.055 244 V CA -0.943 61.376 62.300 0.031 0.000 0.902 244 V CB 1.458 33.321 31.823 0.067 0.000 1.030 244 V HN 0.522 nan 8.190 nan 0.000 0.448 245 K N 3.517 123.861 120.400 -0.095 0.000 2.118 245 K HA 0.798 5.118 4.320 -0.000 0.000 0.264 245 K C -1.420 175.000 176.600 -0.301 0.000 1.000 245 K CA -0.491 55.640 56.287 -0.261 0.000 0.929 245 K CB 1.471 33.826 32.500 -0.241 0.000 1.021 245 K HN 0.454 nan 8.250 nan 0.000 0.463 246 L N 2.268 123.241 121.223 -0.416 0.000 2.518 246 L HA 0.394 4.734 4.340 -0.000 0.000 0.257 246 L C -1.682 174.978 176.870 -0.350 0.000 0.980 246 L CA -0.474 54.129 54.840 -0.395 0.000 0.837 246 L CB 2.188 43.933 42.059 -0.523 0.000 1.410 246 L HN 0.818 nan 8.230 nan 0.000 0.410 247 N N 0.852 119.378 118.700 -0.290 0.000 2.272 247 N HA 0.356 5.096 4.740 -0.000 0.000 0.305 247 N C 0.379 175.813 175.510 -0.127 0.000 1.103 247 N CA -0.356 52.581 53.050 -0.189 0.000 0.791 247 N CB 2.213 40.611 38.487 -0.148 0.000 1.356 247 N HN 0.453 nan 8.380 nan 0.000 0.486 248 V N 2.260 122.171 119.914 -0.005 0.000 2.660 248 V HA -0.209 3.911 4.120 -0.000 0.000 0.257 248 V C 1.763 177.929 176.094 0.119 0.000 1.088 248 V CA 2.860 65.254 62.300 0.157 0.000 1.106 248 V CB -1.077 30.799 31.823 0.088 0.000 0.686 248 V HN 0.968 nan 8.190 nan 0.000 0.481 249 T N -3.511 111.038 114.554 -0.009 0.000 2.942 249 T HA -0.135 4.215 4.350 -0.000 0.000 0.265 249 T C 1.528 176.182 174.700 -0.076 0.000 1.062 249 T CA 1.063 63.144 62.100 -0.033 0.000 1.139 249 T CB -0.551 68.289 68.868 -0.047 0.000 0.883 249 T HN 0.506 nan 8.240 nan 0.000 0.468 250 D N 0.691 120.989 120.400 -0.170 0.000 2.393 250 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 250 D C 0.887 177.006 176.300 -0.302 0.000 0.974 250 D CA 0.704 54.551 54.000 -0.254 0.000 0.931 250 D CB -0.315 40.268 40.800 -0.362 0.000 0.889 250 D HN 0.461 nan 8.370 nan 0.000 0.512 251 F N -0.245 119.638 119.950 -0.112 0.000 2.754 251 F HA 0.230 4.757 4.527 -0.000 0.000 0.297 251 F C 1.939 177.576 175.800 -0.273 0.000 1.122 251 F CA 0.369 58.265 58.000 -0.172 0.000 1.400 251 F CB 0.306 39.137 39.000 -0.281 0.000 1.117 251 F HN -0.002 nan 8.300 nan 0.000 0.587 252 G N 1.574 110.345 108.800 -0.049 0.000 2.142 252 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 252 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 252 G C 0.101 174.934 174.900 -0.112 0.000 1.015 252 G CA 0.223 45.281 45.100 -0.070 0.000 0.716 252 G HN 0.474 nan 8.290 nan 0.000 0.508 253 I N -2.533 117.969 120.570 -0.114 0.000 3.074 253 I HA 0.895 5.065 4.170 -0.000 0.000 0.310 253 I C 0.166 176.260 176.117 -0.040 0.000 1.153 253 I CA -0.830 60.411 61.300 -0.098 0.000 0.993 253 I CB 2.172 40.069 38.000 -0.172 0.000 1.237 253 I HN 0.325 nan 8.210 nan 0.000 0.443 254 S N 1.937 117.626 115.700 -0.018 0.000 2.554 254 S HA 0.597 5.067 4.470 -0.000 0.000 0.278 254 S C -2.557 172.044 174.600 0.001 0.000 1.242 254 S CA -1.215 56.981 58.200 -0.005 0.000 1.051 254 S CB 0.563 63.765 63.200 0.004 0.000 0.986 254 S HN 0.562 nan 8.310 nan 0.000 0.502 255 P HA 0.027 nan 4.420 nan 0.000 0.263 255 P C -0.683 176.606 177.300 -0.019 0.000 1.162 255 P CA 0.461 63.550 63.100 -0.017 0.000 0.758 255 P CB 0.117 31.800 31.700 -0.028 0.000 0.773 256 I N 5.698 126.247 120.570 -0.036 0.000 2.428 256 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 256 I C -1.732 174.300 176.117 -0.141 0.000 1.019 256 I CA -2.429 58.838 61.300 -0.054 0.000 1.351 256 I CB 1.067 39.036 38.000 -0.051 0.000 1.412 256 I HN 0.200 nan 8.210 nan 0.000 0.513 257 P HA 0.046 nan 4.420 nan 0.000 0.275 257 P C 0.750 177.915 177.300 -0.226 0.000 1.276 257 P CA -0.149 62.824 63.100 -0.212 0.000 0.782 257 P CB 1.134 32.680 31.700 -0.256 0.000 0.851 258 I N 4.444 124.902 120.570 -0.187 0.000 2.300 258 I HA -0.333 3.837 4.170 -0.000 0.000 0.252 258 I C 1.734 177.751 176.117 -0.167 0.000 1.119 258 I CA 1.869 63.053 61.300 -0.194 0.000 1.384 258 I CB -0.480 37.433 38.000 -0.145 0.000 1.062 258 I HN 0.266 nan 8.210 nan 0.000 0.426 259 E N 0.245 120.360 120.200 -0.142 0.000 2.097 259 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 259 E C 2.101 178.630 176.600 -0.119 0.000 1.000 259 E CA 1.630 57.962 56.400 -0.114 0.000 0.804 259 E CB -0.291 29.346 29.700 -0.104 0.000 0.740 259 E HN 0.359 nan 8.360 nan 0.000 0.454 260 K N 0.024 120.322 120.400 -0.169 0.000 2.288 260 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 260 K C 1.512 178.058 176.600 -0.090 0.000 1.048 260 K CA 0.571 56.775 56.287 -0.139 0.000 0.956 260 K CB 0.117 32.470 32.500 -0.244 0.000 0.746 260 K HN 0.126 nan 8.250 nan 0.000 0.461 261 L N 0.403 121.541 121.223 -0.141 0.000 2.558 261 L HA 0.186 4.526 4.340 -0.000 0.000 0.225 261 L C 0.330 177.165 176.870 -0.058 0.000 1.128 261 L CA -0.108 54.653 54.840 -0.131 0.000 0.868 261 L CB -0.132 41.693 42.059 -0.391 0.000 1.006 261 L HN 0.039 nan 8.230 nan 0.000 0.454 262 I N 0.646 121.183 120.570 -0.056 0.000 2.532 262 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 262 I C 0.127 176.238 176.117 -0.009 0.000 1.014 262 I CA -0.452 60.834 61.300 -0.024 0.000 1.340 262 I CB 1.405 39.386 38.000 -0.031 0.000 1.422 262 I HN -0.195 nan 8.210 nan 0.000 0.528 263 V N 2.135 122.050 119.914 0.002 0.000 3.158 263 V HA 0.576 4.696 4.120 -0.000 0.000 0.315 263 V C -0.219 175.873 176.094 -0.002 0.000 1.148 263 V CA -0.713 61.586 62.300 -0.001 0.000 1.042 263 V CB 2.114 33.937 31.823 0.000 0.000 1.101 263 V HN 0.757 nan 8.190 nan 0.000 0.448 264 N N 0.325 119.021 118.700 -0.006 0.000 2.118 264 N HA 0.252 4.992 4.740 -0.000 0.000 0.226 264 N C -0.035 175.471 175.510 -0.006 0.000 1.305 264 N CA 0.798 53.846 53.050 -0.005 0.000 0.890 264 N CB 1.180 39.663 38.487 -0.006 0.000 1.118 264 N HN 1.039 nan 8.380 nan 0.000 0.511 265 S N -1.758 113.937 115.700 -0.009 0.000 2.627 265 S HA 0.563 5.033 4.470 -0.000 0.000 0.268 265 S C 0.598 175.186 174.600 -0.019 0.000 1.130 265 S CA -0.215 57.978 58.200 -0.012 0.000 0.819 265 S CB 1.046 64.239 63.200 -0.012 0.000 1.100 265 S HN -0.039 nan 8.310 nan 0.000 0.465 266 A N 0.960 123.766 122.820 -0.023 0.000 1.883 266 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 266 A C 1.943 179.503 177.584 -0.041 0.000 1.186 266 A CA 2.162 54.178 52.037 -0.035 0.000 0.624 266 A CB -1.298 17.680 19.000 -0.037 0.000 0.822 266 A HN 0.993 nan 8.150 nan 0.000 0.444 267 E N -0.591 119.589 120.200 -0.033 0.000 2.106 267 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 267 E C 1.635 178.213 176.600 -0.037 0.000 0.984 267 E CA 1.266 57.644 56.400 -0.035 0.000 0.806 267 E CB -0.158 29.527 29.700 -0.026 0.000 0.750 267 E HN 0.582 nan 8.360 nan 0.000 0.458 268 D N -0.470 119.912 120.400 -0.030 0.000 2.144 268 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 268 D C 1.954 178.232 176.300 -0.036 0.000 0.984 268 D CA 1.295 55.279 54.000 -0.028 0.000 0.834 268 D CB -0.221 40.567 40.800 -0.019 0.000 0.955 268 D HN 0.074 nan 8.370 nan 0.000 0.465 269 S N -1.020 114.656 115.700 -0.040 0.000 2.355 269 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 269 S C 2.085 176.635 174.600 -0.083 0.000 1.031 269 S CA 1.447 59.618 58.200 -0.049 0.000 0.993 269 S CB -0.606 62.567 63.200 -0.046 0.000 0.859 269 S HN 0.375 nan 8.310 nan 0.000 0.453 270 A N 1.705 124.472 122.820 -0.088 0.000 1.873 270 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 270 A C 2.107 179.618 177.584 -0.121 0.000 1.193 270 A CA 1.905 53.875 52.037 -0.113 0.000 0.629 270 A CB -1.050 17.899 19.000 -0.086 0.000 0.826 270 A HN 0.620 nan 8.150 nan 0.000 0.447 271 I N -0.496 120.024 120.570 -0.083 0.000 2.127 271 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 271 I C 2.522 178.587 176.117 -0.087 0.000 1.075 271 I CA 1.930 63.187 61.300 -0.072 0.000 1.334 271 I CB -0.371 37.602 38.000 -0.045 0.000 1.040 271 I HN 0.314 nan 8.210 nan 0.000 0.405 272 K N 0.500 120.855 120.400 -0.076 0.000 2.113 272 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 272 K C 2.071 178.593 176.600 -0.129 0.000 1.047 272 K CA 1.506 57.752 56.287 -0.068 0.000 0.928 272 K CB -0.234 32.245 32.500 -0.035 0.000 0.716 272 K HN 0.373 nan 8.250 nan 0.000 0.446 273 I N 0.314 120.758 120.570 -0.211 0.000 2.162 273 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 273 I C 2.253 178.022 176.117 -0.580 0.000 1.076 273 I CA 0.941 61.990 61.300 -0.419 0.000 1.353 273 I CB -0.210 37.517 38.000 -0.455 0.000 1.063 273 I HN -0.098 nan 8.210 nan 0.000 0.408 274 V N 1.049 120.725 119.914 -0.396 0.000 2.392 274 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 274 V C 2.535 178.571 176.094 -0.097 0.000 1.059 274 V CA 1.849 64.007 62.300 -0.237 0.000 1.051 274 V CB -0.867 30.895 31.823 -0.103 0.000 0.658 274 V HN 0.381 nan 8.190 nan 0.000 0.455 275 R N 0.176 120.621 120.500 -0.090 0.000 2.081 275 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 275 R C 2.444 178.741 176.300 -0.005 0.000 1.131 275 R CA 1.484 57.566 56.100 -0.030 0.000 0.960 275 R CB -0.635 29.648 30.300 -0.029 0.000 0.856 275 R HN 0.539 nan 8.270 nan 0.000 0.436 276 A N 0.825 123.618 122.820 -0.044 0.000 1.972 276 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 276 A C 1.938 179.631 177.584 0.181 0.000 1.169 276 A CA 1.036 53.087 52.037 0.025 0.000 0.635 276 A CB -0.693 18.295 19.000 -0.019 0.000 0.810 276 A HN 0.293 nan 8.150 nan 0.000 0.446 277 F N -0.728 119.205 119.950 -0.027 0.000 2.502 277 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 277 F C 1.697 177.481 175.800 -0.027 0.000 1.111 277 F CA 0.189 58.170 58.000 -0.033 0.000 1.445 277 F CB 0.025 39.001 39.000 -0.040 0.000 1.081 277 F HN 0.160 nan 8.300 nan 0.000 0.558 278 L N -0.943 120.378 121.223 0.163 0.000 2.513 278 L HA 0.244 4.584 4.340 -0.000 0.000 0.222 278 L C 1.682 178.583 176.870 0.052 0.000 1.096 278 L CA 0.695 55.585 54.840 0.083 0.000 0.857 278 L CB -0.104 41.987 42.059 0.055 0.000 1.026 278 L HN 0.254 nan 8.230 nan 0.000 0.469 279 G N 0.399 109.231 108.800 0.054 0.000 2.141 279 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 279 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 279 G C 0.771 175.676 174.900 0.009 0.000 0.984 279 G CA 0.136 45.252 45.100 0.027 0.000 0.660 279 G HN 0.333 nan 8.290 nan 0.000 0.525 280 K N -0.189 120.218 120.400 0.012 0.000 2.404 280 K HA 0.157 4.477 4.320 -0.000 0.000 0.194 280 K C 0.030 176.625 176.600 -0.008 0.000 1.023 280 K CA 0.392 56.679 56.287 0.001 0.000 1.094 280 K CB 0.462 32.965 32.500 0.004 0.000 0.841 280 K HN 0.234 nan 8.250 nan 0.000 0.523 281 D N 1.089 121.483 120.400 -0.009 0.000 2.472 281 D HA -0.015 4.625 4.640 -0.000 0.000 0.248 281 D C 0.654 176.936 176.300 -0.031 0.000 1.271 281 D CA -0.078 53.914 54.000 -0.013 0.000 0.888 281 D CB 0.592 41.400 40.800 0.013 0.000 1.337 281 D HN 0.207 nan 8.370 nan 0.000 0.526 282 E N 1.794 121.922 120.200 -0.121 0.000 2.085 282 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 282 E C 0.807 177.354 176.600 -0.089 0.000 0.994 282 E CA 1.016 57.334 56.400 -0.136 0.000 0.801 282 E CB -0.263 29.297 29.700 -0.232 0.000 0.743 282 E HN 0.440 nan 8.360 nan 0.000 0.453 283 H N 0.732 119.823 119.070 0.035 0.000 2.289 283 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 283 H C 2.476 177.843 175.328 0.065 0.000 1.091 283 H CA 1.764 57.829 56.048 0.028 0.000 1.274 283 H CB -0.503 29.255 29.762 -0.007 0.000 1.364 283 H HN 0.123 nan 8.280 nan 0.000 0.490 284 V N 1.216 121.242 119.914 0.188 0.000 2.358 284 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 284 V C 2.832 179.025 176.094 0.166 0.000 1.047 284 V CA 1.453 63.861 62.300 0.179 0.000 1.035 284 V CB -1.045 30.836 31.823 0.097 0.000 0.658 284 V HN 0.485 nan 8.190 nan 0.000 0.452 285 A N -0.301 122.584 122.820 0.108 0.000 1.933 285 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 285 A C 2.155 179.807 177.584 0.113 0.000 1.175 285 A CA 1.945 54.040 52.037 0.096 0.000 0.628 285 A CB -0.449 18.592 19.000 0.068 0.000 0.814 285 A HN 0.641 nan 8.150 nan 0.000 0.444 286 E N -1.536 118.758 120.200 0.157 0.000 2.150 286 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 286 E C 1.738 178.478 176.600 0.232 0.000 0.985 286 E CA 0.931 57.467 56.400 0.225 0.000 0.814 286 E CB -0.226 29.594 29.700 0.200 0.000 0.752 286 E HN 0.648 nan 8.360 nan 0.000 0.466 287 F N 1.608 121.575 119.950 0.030 0.000 2.113 287 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 287 F C 1.907 177.695 175.800 -0.020 0.000 1.103 287 F CA 1.061 59.056 58.000 -0.008 0.000 1.248 287 F CB -0.309 38.692 39.000 0.001 0.000 0.999 287 F HN -0.095 nan 8.300 nan 0.000 0.475 288 I N -0.003 120.561 120.570 -0.010 0.000 2.361 288 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 288 I C 2.254 178.316 176.117 -0.092 0.000 1.133 288 I CA 1.313 62.545 61.300 -0.113 0.000 1.413 288 I CB -0.464 37.536 38.000 -0.000 0.000 1.073 288 I HN 0.098 nan 8.210 nan 0.000 0.424 289 K N 1.000 121.369 120.400 -0.053 0.000 2.116 289 K HA -0.034 4.285 4.320 -0.000 0.000 0.203 289 K C 2.122 178.663 176.600 -0.099 0.000 1.052 289 K CA 1.300 57.514 56.287 -0.122 0.000 0.952 289 K CB -0.141 32.170 32.500 -0.315 0.000 0.729 289 K HN 0.413 nan 8.250 nan 0.000 0.446 290 I N -0.760 119.722 120.570 -0.147 0.000 2.493 290 I HA -0.196 3.974 4.170 -0.000 0.000 0.254 290 I C 1.673 177.582 176.117 -0.347 0.000 1.160 290 I CA 1.268 62.178 61.300 -0.649 0.000 1.445 290 I CB -0.308 37.079 38.000 -1.021 0.000 1.086 290 I HN 0.041 nan 8.210 nan 0.000 0.433 291 N N 1.494 120.080 118.700 -0.190 0.000 2.148 291 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 291 N C 1.884 177.382 175.510 -0.021 0.000 1.031 291 N CA 2.101 55.087 53.050 -0.106 0.000 0.848 291 N CB -0.411 37.955 38.487 -0.202 0.000 1.005 291 N HN 0.371 nan 8.380 nan 0.000 0.427 292 T N 1.660 116.187 114.554 -0.045 0.000 2.803 292 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 292 T C 1.957 176.685 174.700 0.048 0.000 1.052 292 T CA 1.250 63.342 62.100 -0.014 0.000 1.136 292 T CB -0.285 68.550 68.868 -0.055 0.000 0.864 292 T HN 0.324 nan 8.240 nan 0.000 0.467 293 A N 1.063 123.937 122.820 0.090 0.000 1.883 293 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 293 A C 2.594 180.417 177.584 0.398 0.000 1.186 293 A CA 1.699 53.891 52.037 0.259 0.000 0.624 293 A CB -1.078 18.163 19.000 0.401 0.000 0.822 293 A HN 0.376 nan 8.150 nan 0.000 0.444 294 V N -0.180 119.980 119.914 0.409 0.000 2.343 294 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 294 V C 3.037 179.369 176.094 0.397 0.000 1.051 294 V CA 1.898 64.498 62.300 0.499 0.000 1.036 294 V CB -1.328 30.687 31.823 0.321 0.000 0.654 294 V HN 0.636 nan 8.190 nan 0.000 0.451 295 A N -0.079 122.883 122.820 0.236 0.000 1.877 295 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 295 A C 2.123 179.794 177.584 0.144 0.000 1.186 295 A CA 1.685 53.823 52.037 0.169 0.000 0.620 295 A CB -0.594 18.463 19.000 0.095 0.000 0.822 295 A HN 0.387 nan 8.150 nan 0.000 0.443 296 L N -1.657 119.633 121.223 0.112 0.000 2.079 296 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 296 L C 2.278 179.211 176.870 0.106 0.000 1.081 296 L CA 1.745 56.607 54.840 0.036 0.000 0.752 296 L CB -1.509 40.538 42.059 -0.019 0.000 0.896 296 L HN 0.537 nan 8.230 nan 0.000 0.433 297 F N 0.339 120.334 119.950 0.075 0.000 2.171 297 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 297 F C 2.313 178.155 175.800 0.071 0.000 1.090 297 F CA 1.212 59.237 58.000 0.041 0.000 1.293 297 F CB -0.264 38.751 39.000 0.025 0.000 1.013 297 F HN 0.061 nan 8.300 nan 0.000 0.486 298 A N 0.176 123.083 122.820 0.145 0.000 1.972 298 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 298 A C 2.155 179.767 177.584 0.046 0.000 1.169 298 A CA 1.489 53.585 52.037 0.099 0.000 0.635 298 A CB -1.058 18.068 19.000 0.211 0.000 0.810 298 A HN 0.474 nan 8.150 nan 0.000 0.446 299 L N -0.870 120.346 121.223 -0.012 0.000 2.599 299 L HA -0.007 4.333 4.340 -0.000 0.000 0.230 299 L C -0.117 176.674 176.870 -0.131 0.000 1.141 299 L CA 0.310 55.085 54.840 -0.109 0.000 0.877 299 L CB -0.323 41.654 42.059 -0.137 0.000 1.009 299 L HN 0.373 nan 8.230 nan 0.000 0.447 300 D N -0.411 119.886 120.400 -0.173 0.000 2.981 300 D HA -0.177 4.463 4.640 -0.000 0.000 0.223 300 D C 1.075 177.320 176.300 -0.090 0.000 1.151 300 D CA 0.382 54.267 54.000 -0.192 0.000 0.827 300 D CB -0.555 40.166 40.800 -0.133 0.000 1.101 300 D HN 0.291 nan 8.370 nan 0.000 0.426 301 R N -0.193 120.280 120.500 -0.044 0.000 2.276 301 R HA 0.115 4.455 4.340 -0.000 0.000 0.196 301 R C 1.134 177.510 176.300 0.127 0.000 0.961 301 R CA 0.621 56.750 56.100 0.049 0.000 1.024 301 R CB 0.387 30.707 30.300 0.034 0.000 0.940 301 R HN 0.407 nan 8.270 nan 0.000 0.480 302 V N -5.431 114.543 119.914 0.099 0.000 3.160 302 V HA 0.804 4.924 4.120 -0.000 0.000 0.310 302 V C 0.707 176.880 176.094 0.131 0.000 1.181 302 V CA -0.577 61.816 62.300 0.156 0.000 1.047 302 V CB 1.677 33.638 31.823 0.231 0.000 1.068 302 V HN -0.028 nan 8.190 nan 0.000 0.441 303 G N 0.085 108.968 108.800 0.138 0.000 2.784 303 G HA2 0.357 4.317 3.960 -0.000 0.000 0.208 303 G HA3 0.357 4.317 3.960 -0.000 0.000 0.208 303 G C 0.116 175.101 174.900 0.141 0.000 1.120 303 G CA 0.747 45.932 45.100 0.141 0.000 0.774 303 G HN 1.072 nan 8.290 nan 0.000 0.528 304 D N -1.404 119.005 120.400 0.014 0.000 2.570 304 D HA 0.228 4.868 4.640 -0.000 0.000 0.244 304 D C 0.027 176.166 176.300 -0.269 0.000 1.178 304 D CA -0.845 53.003 54.000 -0.254 0.000 0.881 304 D CB 0.658 41.394 40.800 -0.107 0.000 1.453 304 D HN -0.041 nan 8.370 nan 0.000 0.447 305 F N -0.035 119.848 119.950 -0.111 0.000 2.293 305 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 305 F C 2.663 178.564 175.800 0.168 0.000 1.086 305 F CA 0.143 58.134 58.000 -0.015 0.000 1.375 305 F CB -0.126 38.678 39.000 -0.326 0.000 1.045 305 F HN 0.138 nan 8.300 nan 0.000 0.516 306 R N 1.128 121.754 120.500 0.210 0.000 2.066 306 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 306 R C 2.105 178.576 176.300 0.285 0.000 1.131 306 R CA 1.562 57.808 56.100 0.243 0.000 0.955 306 R CB -0.645 29.724 30.300 0.116 0.000 0.851 306 R HN 0.363 nan 8.270 nan 0.000 0.432 307 E N -1.024 119.298 120.200 0.204 0.000 2.058 307 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 307 E C 1.801 178.569 176.600 0.280 0.000 0.997 307 E CA 1.422 57.945 56.400 0.205 0.000 0.801 307 E CB -0.355 29.439 29.700 0.157 0.000 0.746 307 E HN 0.478 nan 8.360 nan 0.000 0.450 308 G N -0.045 108.939 108.800 0.306 0.000 2.440 308 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 308 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 308 G C 1.383 176.471 174.900 0.314 0.000 1.154 308 G CA 1.075 46.371 45.100 0.327 0.000 0.767 308 G HN 0.409 nan 8.290 nan 0.000 0.552 309 Y N 1.491 121.960 120.300 0.281 0.000 2.145 309 Y HA -0.107 4.443 4.550 -0.000 0.000 0.286 309 Y C 2.810 178.779 175.900 0.116 0.000 1.145 309 Y CA 2.231 60.442 58.100 0.184 0.000 1.148 309 Y CB -0.172 38.441 38.460 0.255 0.000 0.981 309 Y HN 0.382 nan 8.280 nan 0.000 0.507 310 E N -1.058 119.263 120.200 0.200 0.000 2.038 310 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 310 E C 1.988 178.566 176.600 -0.037 0.000 1.000 310 E CA 1.539 57.965 56.400 0.042 0.000 0.803 310 E CB -0.626 29.154 29.700 0.133 0.000 0.750 310 E HN 0.507 nan 8.360 nan 0.000 0.448 311 Y N 1.305 121.612 120.300 0.012 0.000 2.114 311 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 311 Y C 2.262 178.147 175.900 -0.025 0.000 1.165 311 Y CA 1.210 59.365 58.100 0.092 0.000 1.148 311 Y CB -0.863 37.658 38.460 0.102 0.000 0.972 311 Y HN 0.016 nan 8.280 nan 0.000 0.504 312 A N -0.319 122.556 122.820 0.093 0.000 1.986 312 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 312 A C 2.187 179.678 177.584 -0.156 0.000 1.171 312 A CA 1.957 53.943 52.037 -0.085 0.000 0.640 312 A CB -0.933 17.958 19.000 -0.182 0.000 0.811 312 A HN 0.550 nan 8.150 nan 0.000 0.451 313 D N -1.034 119.190 120.400 -0.293 0.000 2.117 313 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 313 D C 1.698 177.881 176.300 -0.195 0.000 0.987 313 D CA 1.274 55.081 54.000 -0.321 0.000 0.829 313 D CB -0.279 40.270 40.800 -0.418 0.000 0.961 313 D HN 0.607 nan 8.370 nan 0.000 0.460 314 H N 0.281 119.348 119.070 -0.004 0.000 2.353 314 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 314 H C 2.496 177.828 175.328 0.007 0.000 1.090 314 H CA 0.588 56.640 56.048 0.007 0.000 1.327 314 H CB -0.331 29.441 29.762 0.017 0.000 1.383 314 H HN 0.233 nan 8.280 nan 0.000 0.508 315 L N 0.191 121.505 121.223 0.152 0.000 1.994 315 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 315 L C 2.713 179.527 176.870 -0.092 0.000 1.071 315 L CA 0.942 55.804 54.840 0.037 0.000 0.745 315 L CB -0.462 41.597 42.059 -0.001 0.000 0.892 315 L HN 0.147 nan 8.230 nan 0.000 0.431 316 I N 0.209 120.708 120.570 -0.118 0.000 2.315 316 I HA -0.338 3.832 4.170 -0.000 0.000 0.251 316 I C 2.295 178.288 176.117 -0.207 0.000 1.125 316 I CA 1.500 62.684 61.300 -0.192 0.000 1.392 316 I CB -0.021 37.930 38.000 -0.083 0.000 1.065 316 I HN 0.351 nan 8.210 nan 0.000 0.424 317 E N 0.257 120.394 120.200 -0.106 0.000 2.265 317 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 317 E C 1.491 178.029 176.600 -0.102 0.000 0.996 317 E CA 0.896 57.251 56.400 -0.074 0.000 0.832 317 E CB 0.022 29.710 29.700 -0.019 0.000 0.756 317 E HN 0.558 nan 8.360 nan 0.000 0.491 318 K N -0.187 120.132 120.400 -0.135 0.000 2.358 318 K HA 0.201 4.521 4.320 -0.000 0.000 0.200 318 K C 1.751 178.214 176.600 -0.227 0.000 1.030 318 K CA -0.062 56.145 56.287 -0.134 0.000 1.097 318 K CB 0.807 33.258 32.500 -0.082 0.000 0.862 318 K HN -0.116 nan 8.250 nan 0.000 0.534 319 S N 1.664 117.118 115.700 -0.409 0.000 2.368 319 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 319 S C 1.735 175.979 174.600 -0.593 0.000 1.029 319 S CA 0.918 58.707 58.200 -0.685 0.000 0.988 319 S CB -0.136 62.241 63.200 -1.372 0.000 0.838 319 S HN 0.205 nan 8.310 nan 0.000 0.462 320 L N 2.519 123.481 121.223 -0.435 0.000 2.079 320 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 320 L C 1.608 178.447 176.870 -0.052 0.000 1.081 320 L CA 1.832 56.640 54.840 -0.054 0.000 0.752 320 L CB -0.875 41.226 42.059 0.070 0.000 0.896 320 L HN 0.158 nan 8.230 nan 0.000 0.433 321 D N -0.549 119.798 120.400 -0.088 0.000 2.097 321 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 321 D C 2.056 178.317 176.300 -0.065 0.000 0.984 321 D CA 1.151 55.116 54.000 -0.058 0.000 0.826 321 D CB 0.093 40.860 40.800 -0.056 0.000 0.973 321 D HN 0.182 nan 8.370 nan 0.000 0.460 322 K N 1.333 121.669 120.400 -0.107 0.000 2.032 322 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 322 K C 2.076 178.615 176.600 -0.101 0.000 1.048 322 K CA 0.651 56.876 56.287 -0.104 0.000 0.927 322 K CB -0.817 31.596 32.500 -0.144 0.000 0.712 322 K HN 0.067 nan 8.250 nan 0.000 0.441 323 L N 1.454 122.615 121.223 -0.103 0.000 2.012 323 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 323 L C 1.995 178.848 176.870 -0.028 0.000 1.073 323 L CA 1.987 56.787 54.840 -0.067 0.000 0.748 323 L CB -1.130 40.962 42.059 0.054 0.000 0.891 323 L HN 0.380 nan 8.230 nan 0.000 0.431 324 N N 0.287 118.981 118.700 -0.010 0.000 2.069 324 N HA -0.282 4.458 4.740 -0.000 0.000 0.191 324 N C 1.826 177.339 175.510 0.005 0.000 1.031 324 N CA 1.907 54.959 53.050 0.003 0.000 0.852 324 N CB -0.091 38.397 38.487 0.001 0.000 1.018 324 N HN 0.779 nan 8.380 nan 0.000 0.423 325 E N 0.266 120.463 120.200 -0.004 0.000 2.110 325 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 325 E C 2.226 178.845 176.600 0.031 0.000 0.988 325 E CA 0.980 57.385 56.400 0.009 0.000 0.804 325 E CB -0.399 29.303 29.700 0.004 0.000 0.745 325 E HN 0.409 nan 8.360 nan 0.000 0.458 326 I N 1.025 121.609 120.570 0.024 0.000 2.142 326 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 326 I C 2.592 178.799 176.117 0.150 0.000 1.078 326 I CA 1.256 62.608 61.300 0.086 0.000 1.343 326 I CB -0.249 37.727 38.000 -0.040 0.000 1.046 326 I HN 0.169 nan 8.210 nan 0.000 0.405 327 I N 0.661 121.303 120.570 0.119 0.000 2.286 327 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 327 I C 2.734 178.874 176.117 0.039 0.000 1.115 327 I CA 1.716 63.085 61.300 0.115 0.000 1.392 327 I CB -0.415 37.636 38.000 0.085 0.000 1.065 327 I HN 0.340 nan 8.210 nan 0.000 0.418 328 S N 0.425 116.143 115.700 0.031 0.000 2.419 328 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 328 S C 1.892 176.498 174.600 0.009 0.000 1.016 328 S CA 0.935 59.143 58.200 0.013 0.000 0.974 328 S CB -0.399 62.809 63.200 0.013 0.000 0.786 328 S HN 0.440 nan 8.310 nan 0.000 0.492 329 M N 1.154 120.768 119.600 0.023 0.000 2.495 329 M HA 0.304 4.784 4.480 -0.000 0.000 0.237 329 M C -0.023 176.275 176.300 -0.003 0.000 1.131 329 M CA 0.092 55.405 55.300 0.021 0.000 1.032 329 M CB 0.116 32.744 32.600 0.047 0.000 1.513 329 M HN 0.396 nan 8.290 nan 0.000 0.488 330 N N 0.407 119.078 118.700 -0.048 0.000 3.211 330 N HA 0.360 5.100 4.740 -0.000 0.000 0.183 330 N C -0.892 174.458 175.510 -0.266 0.000 1.447 330 N CA 0.398 53.350 53.050 -0.163 0.000 0.840 330 N CB 0.368 38.724 38.487 -0.218 0.000 1.611 330 N HN 0.278 nan 8.380 nan 0.000 0.610 331 G N 0.579 109.291 108.800 -0.146 0.000 2.356 331 G HA2 0.146 4.106 3.960 -0.000 0.000 0.288 331 G HA3 0.146 4.106 3.960 -0.000 0.000 0.288 331 G C -2.145 172.725 174.900 -0.050 0.000 1.302 331 G CA -0.806 44.223 45.100 -0.117 0.000 0.887 331 G HN 0.249 nan 8.290 nan 0.000 0.521 332 D N 0.188 120.570 120.400 -0.029 0.000 2.443 332 D HA 0.480 5.120 4.640 -0.000 0.000 0.221 332 D C 1.707 178.005 176.300 -0.003 0.000 1.097 332 D CA -0.178 53.813 54.000 -0.014 0.000 0.865 332 D CB 1.259 42.052 40.800 -0.013 0.000 1.034 332 D HN 0.310 nan 8.370 nan 0.000 0.511 333 V N 3.126 123.039 119.914 -0.001 0.000 2.392 333 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 333 V C 2.578 178.674 176.094 0.003 0.000 1.059 333 V CA 2.308 64.611 62.300 0.005 0.000 1.051 333 V CB -1.356 30.469 31.823 0.004 0.000 0.658 333 V HN 0.757 nan 8.190 nan 0.000 0.455 334 T N -0.829 113.725 114.554 0.000 0.000 2.684 334 T HA -0.333 4.017 4.350 -0.000 0.000 0.267 334 T C 1.865 176.565 174.700 -0.001 0.000 1.036 334 T CA 1.871 63.971 62.100 -0.001 0.000 1.148 334 T CB -0.428 68.439 68.868 -0.002 0.000 0.863 334 T HN 0.458 nan 8.240 nan 0.000 0.436 335 K N 0.372 120.771 120.400 -0.002 0.000 2.160 335 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 335 K C 2.211 178.808 176.600 -0.004 0.000 1.047 335 K CA 1.238 57.523 56.287 -0.004 0.000 0.930 335 K CB -0.371 32.126 32.500 -0.004 0.000 0.720 335 K HN 0.330 nan 8.250 nan 0.000 0.450 336 L N 1.091 122.314 121.223 0.001 0.000 2.056 336 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 336 L C 1.730 178.601 176.870 0.001 0.000 1.078 336 L CA 1.806 56.647 54.840 0.002 0.000 0.749 336 L CB -0.410 41.656 42.059 0.011 0.000 0.901 336 L HN -0.053 nan 8.230 nan 0.000 0.433 337 K N -0.169 120.233 120.400 0.002 0.000 2.002 337 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 337 K C 2.169 178.769 176.600 -0.001 0.000 1.048 337 K CA 2.002 58.290 56.287 0.002 0.000 0.930 337 K CB -1.189 31.312 32.500 0.002 0.000 0.714 337 K HN 0.659 nan 8.250 nan 0.000 0.438 338 T N -0.334 114.218 114.554 -0.003 0.000 2.778 338 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 338 T C 1.753 176.448 174.700 -0.008 0.000 1.050 338 T CA 1.175 63.272 62.100 -0.005 0.000 1.137 338 T CB -0.280 68.585 68.868 -0.006 0.000 0.860 338 T HN -0.036 nan 8.240 nan 0.000 0.468 339 I N 1.217 121.781 120.570 -0.010 0.000 2.439 339 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 339 I C 2.608 178.716 176.117 -0.015 0.000 1.139 339 I CA 0.567 61.857 61.300 -0.017 0.000 1.438 339 I CB -1.062 36.923 38.000 -0.025 0.000 1.085 339 I HN 0.220 nan 8.210 nan 0.000 0.427 340 V N 0.464 120.375 119.914 -0.006 0.000 2.667 340 V HA -0.152 3.967 4.120 -0.000 0.000 0.252 340 V C 2.527 178.621 176.094 -0.000 0.000 1.065 340 V CA 0.944 63.245 62.300 0.001 0.000 1.083 340 V CB -0.393 31.436 31.823 0.009 0.000 0.692 340 V HN 0.187 nan 8.190 nan 0.000 0.468 341 V N -0.420 119.492 119.914 -0.002 0.000 2.591 341 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 341 V C 2.260 178.352 176.094 -0.004 0.000 1.053 341 V CA 1.460 63.759 62.300 -0.002 0.000 1.068 341 V CB -0.603 31.218 31.823 -0.002 0.000 0.689 341 V HN 0.497 nan 8.190 nan 0.000 0.462 342 K N 1.078 121.473 120.400 -0.008 0.000 2.296 342 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 342 K C 1.419 178.012 176.600 -0.012 0.000 1.048 342 K CA 1.222 57.503 56.287 -0.010 0.000 0.966 342 K CB -0.051 32.441 32.500 -0.013 0.000 0.754 342 K HN 0.585 nan 8.250 nan 0.000 0.466 343 S N 0.377 116.070 115.700 -0.013 0.000 2.577 343 S HA 0.259 4.729 4.470 -0.000 0.000 0.239 343 S C 0.199 174.796 174.600 -0.006 0.000 1.236 343 S CA -0.523 57.668 58.200 -0.014 0.000 1.233 343 S CB 0.050 63.236 63.200 -0.023 0.000 0.908 343 S HN 0.159 nan 8.310 nan 0.000 0.493 344 S N 0.337 116.035 115.700 -0.003 0.000 4.112 344 S HA 0.029 4.499 4.470 -0.000 0.000 0.602 344 S C 0.772 175.374 174.600 0.002 0.000 1.939 344 S CA 1.102 59.301 58.200 -0.000 0.000 4.230 344 S CB -1.536 61.664 63.200 0.001 0.000 0.245 344 S HN 2.124 nan 8.310 nan 0.000 0.530 345 G N 0.000 108.803 108.800 0.005 0.000 5.446 345 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 345 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 345 G CA 0.000 45.105 45.100 0.009 0.000 0.502 345 G HN 0.000 nan 8.290 nan 0.000 0.925