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 1o17_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGX XXXGLGTVNV 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 VKS 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 5.341 124.043 118.700 0.003 0.000 2.420 2 N HA 0.245 4.984 4.740 -0.002 0.000 0.249 2 N C 0.839 176.355 175.510 0.010 0.000 1.033 2 N CA -0.280 52.773 53.050 0.006 0.000 0.944 2 N CB 0.727 39.217 38.487 0.006 0.000 1.113 2 N HN 0.652 nan 8.380 nan 0.000 0.502 3 I N 2.856 123.434 120.570 0.012 0.000 2.252 3 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 3 I C 1.805 177.935 176.117 0.021 0.000 1.102 3 I CA 0.786 62.098 61.300 0.019 0.000 1.385 3 I CB -0.928 37.085 38.000 0.021 0.000 1.064 3 I HN 0.550 nan 8.210 nan 0.000 0.414 4 N N 1.101 119.811 118.700 0.017 0.000 2.166 4 N HA -0.188 4.551 4.740 -0.002 0.000 0.186 4 N C 1.742 177.262 175.510 0.015 0.000 1.019 4 N CA 1.221 54.281 53.050 0.016 0.000 0.856 4 N CB -0.126 38.368 38.487 0.013 0.000 0.993 4 N HN 0.520 nan 8.380 nan 0.000 0.426 5 E N 0.506 120.714 120.200 0.014 0.000 2.106 5 E HA -0.074 4.275 4.350 -0.002 0.000 0.192 5 E C 1.938 178.548 176.600 0.016 0.000 0.984 5 E CA 0.443 56.851 56.400 0.013 0.000 0.806 5 E CB 0.089 29.795 29.700 0.010 0.000 0.750 5 E HN 0.244 nan 8.360 nan 0.000 0.458 6 I N 0.990 121.572 120.570 0.020 0.000 2.179 6 I HA -0.234 3.935 4.170 -0.002 0.000 0.242 6 I C 2.516 178.651 176.117 0.029 0.000 1.088 6 I CA 0.904 62.221 61.300 0.027 0.000 1.357 6 I CB -0.887 37.133 38.000 0.034 0.000 1.051 6 I HN 0.202 nan 8.210 nan 0.000 0.409 7 L N 1.352 122.592 121.223 0.029 0.000 2.012 7 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 7 L C 2.483 179.365 176.870 0.020 0.000 1.073 7 L CA 1.946 56.803 54.840 0.028 0.000 0.748 7 L CB -0.787 41.288 42.059 0.027 0.000 0.891 7 L HN 0.124 nan 8.230 nan 0.000 0.431 8 K N -0.469 119.941 120.400 0.017 0.000 2.113 8 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 8 K C 2.214 178.821 176.600 0.012 0.000 1.047 8 K CA 1.811 58.106 56.287 0.013 0.000 0.928 8 K CB -0.228 32.279 32.500 0.011 0.000 0.716 8 K HN 0.355 nan 8.250 nan 0.000 0.446 9 K N 1.264 121.673 120.400 0.014 0.000 2.057 9 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 9 K C 2.055 178.662 176.600 0.012 0.000 1.050 9 K CA 0.887 57.182 56.287 0.013 0.000 0.935 9 K CB 0.038 32.547 32.500 0.016 0.000 0.715 9 K HN 0.046 nan 8.250 nan 0.000 0.439 10 L N 0.821 122.053 121.223 0.015 0.000 2.072 10 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 10 L C 2.264 179.139 176.870 0.007 0.000 1.079 10 L CA 0.413 55.260 54.840 0.012 0.000 0.752 10 L CB -0.377 41.692 42.059 0.016 0.000 0.906 10 L HN 0.190 nan 8.230 nan 0.000 0.436 11 I N 0.321 120.897 120.570 0.009 0.000 2.423 11 I HA -0.263 3.906 4.170 -0.002 0.000 0.254 11 I C 1.607 177.727 176.117 0.004 0.000 1.151 11 I CA 1.473 62.777 61.300 0.007 0.000 1.421 11 I CB -0.972 37.033 38.000 0.009 0.000 1.079 11 I HN 0.411 nan 8.210 nan 0.000 0.431 12 N N 1.281 119.984 118.700 0.005 0.000 2.268 12 N HA 0.002 4.741 4.740 -0.002 0.000 0.204 12 N C 0.022 175.533 175.510 0.001 0.000 1.124 12 N CA 0.008 53.060 53.050 0.003 0.000 0.838 12 N CB 0.316 38.805 38.487 0.004 0.000 0.994 12 N HN 0.311 nan 8.380 nan 0.000 0.489 13 K N -0.006 120.394 120.400 0.000 0.000 3.071 13 K HA -0.115 4.204 4.320 -0.002 0.000 0.265 13 K C -0.788 175.811 176.600 -0.002 0.000 1.060 13 K CA 0.301 56.587 56.287 -0.003 0.000 0.767 13 K CB -1.757 30.739 32.500 -0.006 0.000 1.241 13 K HN 0.015 nan 8.250 nan 0.000 0.486 14 S N 1.454 117.155 115.700 0.002 0.000 2.442 14 S HA 0.196 4.665 4.470 -0.002 0.000 0.297 14 S C -0.069 174.535 174.600 0.006 0.000 1.131 14 S CA -0.968 57.234 58.200 0.004 0.000 1.092 14 S CB 1.121 64.324 63.200 0.006 0.000 0.998 14 S HN 0.082 nan 8.310 nan 0.000 0.478 15 D N 2.360 122.763 120.400 0.005 0.000 2.399 15 D HA 0.177 4.816 4.640 -0.002 0.000 0.241 15 D C 0.366 176.677 176.300 0.018 0.000 1.133 15 D CA 0.116 54.121 54.000 0.009 0.000 0.890 15 D CB 0.558 41.362 40.800 0.007 0.000 1.201 15 D HN 0.337 nan 8.370 nan 0.000 0.432 16 L N 1.411 122.651 121.223 0.028 0.000 2.439 16 L HA 0.193 4.532 4.340 -0.002 0.000 0.259 16 L C 1.159 178.050 176.870 0.034 0.000 1.129 16 L CA -0.798 54.064 54.840 0.036 0.000 0.803 16 L CB 0.491 42.584 42.059 0.058 0.000 1.161 16 L HN 0.163 nan 8.230 nan 0.000 0.462 17 E N 0.510 120.728 120.200 0.030 0.000 2.342 17 E HA 0.193 4.542 4.350 -0.002 0.000 0.257 17 E C 1.134 177.753 176.600 0.032 0.000 1.150 17 E CA -0.304 56.111 56.400 0.025 0.000 0.926 17 E CB 1.300 31.010 29.700 0.017 0.000 1.074 17 E HN 0.443 nan 8.360 nan 0.000 0.449 18 I N 0.931 121.518 120.570 0.028 0.000 2.127 18 I HA -0.355 3.814 4.170 -0.002 0.000 0.241 18 I C 1.822 177.949 176.117 0.017 0.000 1.075 18 I CA 1.378 62.696 61.300 0.030 0.000 1.334 18 I CB -0.330 37.684 38.000 0.022 0.000 1.040 18 I HN 0.474 nan 8.210 nan 0.000 0.405 19 N N 0.120 118.824 118.700 0.006 0.000 2.149 19 N HA -0.201 4.538 4.740 -0.002 0.000 0.188 19 N C 1.764 177.267 175.510 -0.011 0.000 1.019 19 N CA 0.966 54.012 53.050 -0.006 0.000 0.857 19 N CB -0.017 38.466 38.487 -0.007 0.000 0.997 19 N HN 0.400 nan 8.380 nan 0.000 0.426 20 E N 0.785 120.987 120.200 0.002 0.000 2.031 20 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 20 E C 2.130 178.729 176.600 -0.002 0.000 0.994 20 E CA 1.059 57.462 56.400 0.004 0.000 0.800 20 E CB -0.095 29.617 29.700 0.019 0.000 0.752 20 E HN 0.375 nan 8.360 nan 0.000 0.447 21 A N 1.247 124.084 122.820 0.028 0.000 1.933 21 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 21 A C 2.009 179.516 177.584 -0.128 0.000 1.175 21 A CA 1.760 53.832 52.037 0.057 0.000 0.628 21 A CB -0.473 18.641 19.000 0.190 0.000 0.814 21 A HN 0.300 nan 8.150 nan 0.000 0.444 22 E N -0.542 119.604 120.200 -0.090 0.000 2.106 22 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 22 E C 1.724 178.227 176.600 -0.161 0.000 0.984 22 E CA 1.114 57.429 56.400 -0.141 0.000 0.806 22 E CB -0.033 29.628 29.700 -0.065 0.000 0.750 22 E HN 0.516 nan 8.360 nan 0.000 0.458 23 E N 0.540 120.675 120.200 -0.108 0.000 2.107 23 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 23 E C 2.135 178.668 176.600 -0.112 0.000 0.982 23 E CA 0.397 56.745 56.400 -0.088 0.000 0.809 23 E CB -0.260 29.411 29.700 -0.049 0.000 0.756 23 E HN 0.278 nan 8.360 nan 0.000 0.459 24 L N 1.124 122.268 121.223 -0.132 0.000 1.994 24 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 24 L C 2.205 178.932 176.870 -0.239 0.000 1.071 24 L CA 2.295 57.061 54.840 -0.123 0.000 0.745 24 L CB -0.854 41.170 42.059 -0.058 0.000 0.892 24 L HN 0.033 nan 8.230 nan 0.000 0.431 25 A N -0.569 121.909 122.820 -0.569 0.000 1.908 25 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 25 A C 2.353 179.779 177.584 -0.263 0.000 1.181 25 A CA 2.089 53.671 52.037 -0.758 0.000 0.627 25 A CB -0.585 17.581 19.000 -1.390 0.000 0.818 25 A HN 0.548 nan 8.150 nan 0.000 0.445 26 K N -0.468 119.814 120.400 -0.196 0.000 2.026 26 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 26 K C 2.355 178.925 176.600 -0.051 0.000 1.048 26 K CA 1.175 57.409 56.287 -0.089 0.000 0.929 26 K CB -0.341 32.116 32.500 -0.072 0.000 0.713 26 K HN 0.448 nan 8.250 nan 0.000 0.439 27 A N 1.420 124.208 122.820 -0.053 0.000 1.902 27 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 27 A C 2.119 179.702 177.584 -0.002 0.000 1.181 27 A CA 1.344 53.367 52.037 -0.023 0.000 0.623 27 A CB -0.598 18.390 19.000 -0.020 0.000 0.818 27 A HN 0.184 nan 8.150 nan 0.000 0.443 28 I N -0.391 120.186 120.570 0.010 0.000 2.179 28 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 28 I C 2.244 178.392 176.117 0.053 0.000 1.088 28 I CA 1.452 62.790 61.300 0.064 0.000 1.357 28 I CB -0.322 37.773 38.000 0.158 0.000 1.051 28 I HN 0.290 nan 8.210 nan 0.000 0.409 29 I N 0.229 120.829 120.570 0.049 0.000 2.394 29 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 29 I C 2.355 178.471 176.117 -0.001 0.000 1.136 29 I CA 1.153 62.465 61.300 0.020 0.000 1.425 29 I CB -0.351 37.675 38.000 0.043 0.000 1.079 29 I HN 0.126 nan 8.210 nan 0.000 0.425 30 R N 0.854 121.354 120.500 -0.001 0.000 2.307 30 R HA 0.055 4.394 4.340 -0.002 0.000 0.199 30 R C 1.299 177.595 176.300 -0.006 0.000 1.000 30 R CA 0.655 56.751 56.100 -0.006 0.000 1.023 30 R CB -0.057 30.238 30.300 -0.008 0.000 0.908 30 R HN 0.486 nan 8.270 nan 0.000 0.473 31 G N 1.779 110.578 108.800 -0.002 0.000 2.176 31 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.252 31 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.252 31 G C 0.253 175.154 174.900 0.002 0.000 1.024 31 G CA 0.485 45.584 45.100 -0.001 0.000 0.755 31 G HN 0.556 nan 8.290 nan 0.000 0.507 32 E N -1.022 119.180 120.200 0.004 0.000 2.479 32 E HA 0.304 4.653 4.350 -0.002 0.000 0.193 32 E C 0.455 177.060 176.600 0.009 0.000 1.049 32 E CA 0.056 56.458 56.400 0.004 0.000 0.870 32 E CB 0.954 30.654 29.700 -0.000 0.000 0.944 32 E HN 0.368 nan 8.360 nan 0.000 0.492 33 V N 2.744 122.668 119.914 0.017 0.000 2.459 33 V HA 0.256 4.375 4.120 -0.002 0.000 0.295 33 V C -2.277 173.832 176.094 0.025 0.000 1.029 33 V CA -2.360 59.954 62.300 0.024 0.000 0.874 33 V CB 1.360 33.206 31.823 0.038 0.000 0.985 33 V HN -0.026 nan 8.190 nan 0.000 0.438 34 P HA 0.092 nan 4.420 nan 0.000 0.264 34 P C 0.877 178.193 177.300 0.026 0.000 1.183 34 P CA 0.108 63.220 63.100 0.020 0.000 0.763 34 P CB 0.620 32.331 31.700 0.018 0.000 0.807 35 E N 1.679 121.893 120.200 0.023 0.000 2.097 35 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 35 E C 1.690 178.309 176.600 0.031 0.000 1.000 35 E CA 1.170 57.586 56.400 0.027 0.000 0.804 35 E CB -0.332 29.379 29.700 0.019 0.000 0.740 35 E HN 0.492 nan 8.360 nan 0.000 0.454 36 I N 0.883 121.468 120.570 0.025 0.000 2.208 36 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 36 I C 2.316 178.451 176.117 0.032 0.000 1.097 36 I CA 1.119 62.434 61.300 0.025 0.000 1.363 36 I CB -0.137 37.875 38.000 0.020 0.000 1.051 36 I HN 0.124 nan 8.210 nan 0.000 0.413 37 L N -0.628 120.615 121.223 0.034 0.000 2.179 37 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 37 L C 2.453 179.357 176.870 0.057 0.000 1.096 37 L CA 0.462 55.326 54.840 0.040 0.000 0.779 37 L CB -0.294 41.786 42.059 0.036 0.000 0.922 37 L HN 0.053 nan 8.230 nan 0.000 0.443 38 V N -1.041 118.912 119.914 0.066 0.000 2.358 38 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 38 V C 2.671 178.823 176.094 0.097 0.000 1.047 38 V CA 1.993 64.351 62.300 0.097 0.000 1.035 38 V CB -0.307 31.576 31.823 0.100 0.000 0.658 38 V HN 0.444 nan 8.190 nan 0.000 0.452 39 S N -0.044 115.698 115.700 0.071 0.000 2.359 39 S HA -0.218 4.251 4.470 -0.002 0.000 0.224 39 S C 2.173 176.805 174.600 0.053 0.000 1.035 39 S CA 1.782 60.018 58.200 0.061 0.000 1.018 39 S CB -0.393 62.833 63.200 0.043 0.000 0.876 39 S HN 0.613 nan 8.310 nan 0.000 0.448 40 A N 1.428 124.276 122.820 0.046 0.000 1.883 40 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 40 A C 2.170 179.779 177.584 0.042 0.000 1.186 40 A CA 1.698 53.758 52.037 0.038 0.000 0.624 40 A CB -0.873 18.147 19.000 0.033 0.000 0.822 40 A HN 0.639 nan 8.150 nan 0.000 0.444 41 I N -0.376 120.228 120.570 0.058 0.000 2.226 41 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 41 I C 2.335 178.482 176.117 0.050 0.000 1.100 41 I CA 1.107 62.446 61.300 0.066 0.000 1.374 41 I CB -0.296 37.766 38.000 0.103 0.000 1.057 41 I HN 0.305 nan 8.210 nan 0.000 0.413 42 L N -0.264 120.997 121.223 0.062 0.000 2.093 42 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 42 L C 2.523 179.397 176.870 0.007 0.000 1.085 42 L CA 0.840 55.699 54.840 0.031 0.000 0.755 42 L CB -0.503 41.610 42.059 0.090 0.000 0.904 42 L HN 0.094 nan 8.230 nan 0.000 0.435 43 V N 0.031 119.958 119.914 0.022 0.000 2.379 43 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 43 V C 2.741 178.836 176.094 0.002 0.000 1.044 43 V CA 1.631 63.939 62.300 0.013 0.000 1.036 43 V CB -0.692 31.142 31.823 0.019 0.000 0.664 43 V HN 0.442 nan 8.190 nan 0.000 0.453 44 A N -0.261 122.562 122.820 0.005 0.000 1.902 44 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 44 A C 2.135 179.710 177.584 -0.015 0.000 1.181 44 A CA 1.649 53.686 52.037 0.000 0.000 0.623 44 A CB -0.546 18.460 19.000 0.010 0.000 0.818 44 A HN 0.390 nan 8.150 nan 0.000 0.443 45 L N -0.314 120.891 121.223 -0.031 0.000 2.046 45 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 45 L C 2.501 179.331 176.870 -0.066 0.000 1.077 45 L CA 2.241 57.040 54.840 -0.068 0.000 0.747 45 L CB -0.982 40.994 42.059 -0.138 0.000 0.896 45 L HN 0.527 nan 8.230 nan 0.000 0.432 46 R N -0.623 119.847 120.500 -0.050 0.000 2.073 46 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 46 R C 2.146 178.435 176.300 -0.018 0.000 1.134 46 R CA 1.752 57.834 56.100 -0.029 0.000 0.952 46 R CB -0.332 29.962 30.300 -0.010 0.000 0.850 46 R HN 0.316 nan 8.270 nan 0.000 0.433 47 M N 0.040 119.632 119.600 -0.014 0.000 2.254 47 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 47 M C 2.250 178.541 176.300 -0.016 0.000 1.066 47 M CA 1.523 56.816 55.300 -0.011 0.000 1.123 47 M CB -0.230 32.367 32.600 -0.006 0.000 1.388 47 M HN 0.151 nan 8.290 nan 0.000 0.425 48 K N 0.763 121.152 120.400 -0.019 0.000 2.155 48 K HA 0.016 4.335 4.320 -0.002 0.000 0.203 48 K C 0.291 176.875 176.600 -0.028 0.000 1.052 48 K CA 1.147 57.422 56.287 -0.021 0.000 0.948 48 K CB 0.158 32.647 32.500 -0.019 0.000 0.728 48 K HN 0.395 nan 8.250 nan 0.000 0.448 49 G N 2.858 111.638 108.800 -0.034 0.000 3.421 49 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.686 49 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.686 49 G C -1.081 173.790 174.900 -0.049 0.000 1.056 49 G CA -0.353 44.722 45.100 -0.041 0.000 0.891 49 G HN 0.316 nan 8.290 nan 0.000 0.514 50 E N 1.553 121.716 120.200 -0.060 0.000 2.392 50 E HA 0.466 4.815 4.350 -0.002 0.000 0.264 50 E C 0.884 177.454 176.600 -0.051 0.000 1.024 50 E CA 0.116 56.469 56.400 -0.079 0.000 0.903 50 E CB 1.282 30.901 29.700 -0.134 0.000 0.963 50 E HN 1.215 nan 8.360 nan 0.000 0.432 51 S N 1.535 117.211 115.700 -0.040 0.000 2.730 51 S HA 0.192 4.661 4.470 -0.002 0.000 0.284 51 S C 0.989 175.587 174.600 -0.004 0.000 1.153 51 S CA -0.730 57.459 58.200 -0.018 0.000 0.995 51 S CB 2.052 65.248 63.200 -0.006 0.000 1.058 51 S HN 0.613 nan 8.310 nan 0.000 0.552 52 K N 0.779 121.186 120.400 0.011 0.000 2.032 52 K HA -0.191 4.128 4.320 -0.002 0.000 0.209 52 K C 1.423 178.047 176.600 0.041 0.000 1.048 52 K CA 1.862 58.168 56.287 0.031 0.000 0.927 52 K CB -0.613 31.912 32.500 0.042 0.000 0.712 52 K HN 0.636 nan 8.250 nan 0.000 0.441 53 N N 1.260 119.984 118.700 0.040 0.000 2.166 53 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 53 N C 1.599 177.151 175.510 0.071 0.000 1.019 53 N CA 1.362 54.442 53.050 0.050 0.000 0.856 53 N CB -0.221 38.292 38.487 0.042 0.000 0.993 53 N HN 0.372 nan 8.380 nan 0.000 0.426 54 E N 0.146 120.382 120.200 0.061 0.000 2.150 54 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 54 E C 1.724 178.384 176.600 0.100 0.000 0.985 54 E CA 0.443 56.901 56.400 0.097 0.000 0.814 54 E CB 0.095 29.794 29.700 -0.002 0.000 0.752 54 E HN 0.232 nan 8.360 nan 0.000 0.466 55 I N 0.316 120.904 120.570 0.030 0.000 2.233 55 I HA -0.187 3.982 4.170 -0.002 0.000 0.243 55 I C 2.278 178.455 176.117 0.100 0.000 1.093 55 I CA 0.912 62.229 61.300 0.028 0.000 1.380 55 I CB -1.006 37.002 38.000 0.013 0.000 1.067 55 I HN 0.026 nan 8.210 nan 0.000 0.413 56 V N 1.456 121.424 119.914 0.090 0.000 2.255 56 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 56 V C 2.732 178.881 176.094 0.091 0.000 1.051 56 V CA 2.162 64.511 62.300 0.083 0.000 1.018 56 V CB -1.616 30.244 31.823 0.060 0.000 0.641 56 V HN 0.508 nan 8.190 nan 0.000 0.445 57 G N -0.876 107.991 108.800 0.111 0.000 2.446 57 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 57 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 57 G C 1.490 176.435 174.900 0.076 0.000 1.168 57 G CA 0.971 46.122 45.100 0.085 0.000 0.771 57 G HN 0.429 nan 8.290 nan 0.000 0.551 58 F N 1.741 121.674 119.950 -0.028 0.000 2.146 58 F HA 0.084 4.610 4.527 -0.002 0.000 0.298 58 F C 3.034 178.843 175.800 0.015 0.000 1.096 58 F CA 0.899 58.879 58.000 -0.033 0.000 1.275 58 F CB -0.452 38.467 39.000 -0.135 0.000 1.008 58 F HN 0.244 nan 8.300 nan 0.000 0.480 59 A N 0.106 123.044 122.820 0.196 0.000 1.902 59 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 59 A C 2.313 179.948 177.584 0.086 0.000 1.181 59 A CA 1.637 53.756 52.037 0.137 0.000 0.623 59 A CB -0.648 18.424 19.000 0.119 0.000 0.818 59 A HN 0.318 nan 8.150 nan 0.000 0.443 60 R N -0.552 119.978 120.500 0.051 0.000 2.096 60 R HA -0.056 4.283 4.340 -0.002 0.000 0.235 60 R C 2.470 178.778 176.300 0.013 0.000 1.127 60 R CA 1.097 57.205 56.100 0.014 0.000 0.968 60 R CB -0.451 29.845 30.300 -0.006 0.000 0.861 60 R HN 0.525 nan 8.270 nan 0.000 0.440 61 A N 1.208 124.028 122.820 0.000 0.000 1.877 61 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 61 A C 2.192 179.802 177.584 0.044 0.000 1.186 61 A CA 1.370 53.396 52.037 -0.018 0.000 0.620 61 A CB -0.417 18.517 19.000 -0.111 0.000 0.822 61 A HN 0.167 nan 8.150 nan 0.000 0.443 62 M N -1.209 118.450 119.600 0.100 0.000 2.159 62 M HA -0.160 4.319 4.480 -0.002 0.000 0.263 62 M C 2.413 178.821 176.300 0.179 0.000 1.063 62 M CA 1.494 56.889 55.300 0.158 0.000 1.110 62 M CB -0.430 32.266 32.600 0.160 0.000 1.374 62 M HN 0.378 nan 8.290 nan 0.000 0.411 63 R N 0.224 120.800 120.500 0.128 0.000 2.080 63 R HA -0.158 4.181 4.340 -0.002 0.000 0.236 63 R C 2.091 178.423 176.300 0.053 0.000 1.137 63 R CA 1.559 57.714 56.100 0.092 0.000 0.943 63 R CB -0.412 29.908 30.300 0.033 0.000 0.846 63 R HN 0.467 nan 8.270 nan 0.000 0.431 64 E N 0.525 120.745 120.200 0.032 0.000 2.085 64 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 64 E C 1.701 178.313 176.600 0.020 0.000 0.994 64 E CA 1.097 57.505 56.400 0.013 0.000 0.801 64 E CB 0.008 29.708 29.700 -0.000 0.000 0.743 64 E HN 0.311 nan 8.360 nan 0.000 0.453 65 L N 0.132 121.380 121.223 0.043 0.000 2.591 65 L HA 0.183 4.522 4.340 -0.002 0.000 0.228 65 L C 0.887 177.787 176.870 0.050 0.000 1.133 65 L CA -0.565 54.300 54.840 0.041 0.000 0.880 65 L CB 0.070 42.157 42.059 0.046 0.000 1.033 65 L HN -0.033 nan 8.230 nan 0.000 0.450 66 A N 0.502 123.357 122.820 0.059 0.000 2.287 66 A HA 0.510 4.830 4.320 -0.002 0.000 0.273 66 A C 0.032 177.582 177.584 -0.058 0.000 1.091 66 A CA -0.456 51.568 52.037 -0.022 0.000 0.817 66 A CB 0.310 19.251 19.000 -0.099 0.000 1.069 66 A HN 0.108 nan 8.150 nan 0.000 0.492 67 I N 1.353 121.867 120.570 -0.093 0.000 2.396 67 I HA 0.153 4.322 4.170 -0.002 0.000 0.289 67 I C 0.157 176.296 176.117 0.037 0.000 1.056 67 I CA 0.263 61.531 61.300 -0.053 0.000 1.365 67 I CB 0.634 38.537 38.000 -0.161 0.000 1.407 67 I HN 0.622 nan 8.210 nan 0.000 0.509 68 K N 7.484 127.898 120.400 0.023 0.000 2.295 68 K HA 0.797 5.116 4.320 -0.002 0.000 0.239 68 K C -0.673 175.950 176.600 0.039 0.000 0.991 68 K CA -0.775 55.526 56.287 0.023 0.000 0.845 68 K CB 2.624 35.115 32.500 -0.014 0.000 1.197 68 K HN 0.536 nan 8.250 nan 0.000 0.441 69 I N -2.890 117.688 120.570 0.015 0.000 3.174 69 I HA 0.488 4.657 4.170 -0.002 0.000 0.313 69 I C -1.439 174.669 176.117 -0.015 0.000 1.155 69 I CA -0.775 60.532 61.300 0.012 0.000 0.977 69 I CB 2.525 40.537 38.000 0.020 0.000 1.248 69 I HN 0.487 nan 8.210 nan 0.000 0.453 70 D N 3.051 123.446 120.400 -0.010 0.000 2.440 70 D HA 0.447 5.086 4.640 -0.002 0.000 0.252 70 D C -1.260 175.037 176.300 -0.006 0.000 1.180 70 D CA -0.184 53.808 54.000 -0.013 0.000 0.894 70 D CB 2.126 42.920 40.800 -0.009 0.000 1.111 70 D HN 0.471 nan 8.370 nan 0.000 0.544 71 V N 6.600 126.509 119.914 -0.008 0.000 2.502 71 V HA 0.179 4.298 4.120 -0.002 0.000 0.261 71 V C -1.494 174.617 176.094 0.027 0.000 0.996 71 V CA -0.920 61.385 62.300 0.007 0.000 1.095 71 V CB 1.152 32.973 31.823 -0.004 0.000 1.325 71 V HN 0.440 nan 8.190 nan 0.000 0.574 72 P HA -0.167 nan 4.420 nan 0.000 0.219 72 P C 1.097 178.478 177.300 0.134 0.000 1.146 72 P CA 1.431 64.561 63.100 0.050 0.000 0.808 72 P CB 0.145 31.858 31.700 0.021 0.000 0.779 73 N N 0.141 118.920 118.700 0.133 0.000 2.550 73 N HA -0.004 4.735 4.740 -0.002 0.000 0.186 73 N C 0.841 176.448 175.510 0.160 0.000 1.110 73 N CA 0.253 53.411 53.050 0.181 0.000 0.912 73 N CB -0.618 37.923 38.487 0.089 0.000 0.968 73 N HN 0.075 nan 8.380 nan 0.000 0.448 74 A N 0.956 123.858 122.820 0.138 0.000 2.272 74 A HA 0.601 4.920 4.320 -0.002 0.000 0.275 74 A C -0.056 177.633 177.584 0.174 0.000 1.096 74 A CA -0.631 51.465 52.037 0.100 0.000 0.822 74 A CB 0.503 19.529 19.000 0.044 0.000 1.088 74 A HN 0.327 nan 8.150 nan 0.000 0.495 75 I N -0.418 120.221 120.570 0.114 0.000 2.646 75 I HA 0.534 4.703 4.170 -0.002 0.000 0.299 75 I C -1.455 174.718 176.117 0.094 0.000 1.036 75 I CA -0.585 60.804 61.300 0.148 0.000 1.074 75 I CB 2.055 40.122 38.000 0.111 0.000 1.258 75 I HN 0.723 nan 8.210 nan 0.000 0.430 76 D N 3.488 123.951 120.400 0.105 0.000 2.527 76 D HA 0.527 5.166 4.640 -0.002 0.000 0.233 76 D C -0.795 175.553 176.300 0.080 0.000 1.063 76 D CA -0.069 53.980 54.000 0.082 0.000 0.880 76 D CB 2.157 43.016 40.800 0.098 0.000 1.457 76 D HN 0.639 nan 8.370 nan 0.000 0.475 77 T N -0.709 113.889 114.554 0.073 0.000 2.922 77 T HA 0.838 5.187 4.350 -0.002 0.000 0.281 77 T C 0.722 175.452 174.700 0.050 0.000 1.005 77 T CA -0.460 61.674 62.100 0.056 0.000 0.982 77 T CB 1.060 69.954 68.868 0.043 0.000 1.158 77 T HN 0.420 nan 8.240 nan 0.000 0.566 78 A N -0.099 122.740 122.820 0.031 0.000 2.398 78 A HA 0.830 5.149 4.320 -0.002 0.000 0.264 78 A C 0.814 178.416 177.584 0.030 0.000 1.564 78 A CA 0.072 52.128 52.037 0.032 0.000 0.828 78 A CB -0.783 18.233 19.000 0.026 0.000 1.444 78 A HN 1.655 nan 8.150 nan 0.000 0.565 85 L N 1.095 122.329 121.223 0.018 0.000 2.465 85 L HA 0.223 4.562 4.340 -0.002 0.000 0.224 85 L C 2.078 178.952 176.870 0.005 0.000 1.145 85 L CA 1.039 55.883 54.840 0.007 0.000 0.834 85 L CB 0.068 42.128 42.059 0.002 0.000 0.944 85 L HN 0.886 nan 8.230 nan 0.000 0.451 86 G N 0.649 109.459 108.800 0.016 0.000 2.136 86 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.242 86 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.242 86 G C 0.416 175.331 174.900 0.025 0.000 0.989 86 G CA 0.307 45.416 45.100 0.015 0.000 0.682 86 G HN 0.410 nan 8.290 nan 0.000 0.522 87 T N -1.946 112.637 114.554 0.048 0.000 2.900 87 T HA 0.493 4.842 4.350 -0.002 0.000 0.307 87 T C 1.034 175.802 174.700 0.113 0.000 1.065 87 T CA 0.021 62.175 62.100 0.090 0.000 1.105 87 T CB 2.231 71.198 68.868 0.164 0.000 0.979 87 T HN 1.504 nan 8.240 nan 0.000 0.544 88 V N 2.593 122.585 119.914 0.131 0.000 2.788 88 V HA 0.042 4.161 4.120 -0.002 0.000 0.307 88 V C 0.899 177.023 176.094 0.050 0.000 1.069 88 V CA -0.303 62.042 62.300 0.074 0.000 1.173 88 V CB 0.248 32.112 31.823 0.069 0.000 0.925 88 V HN 1.012 nan 8.190 nan 0.000 0.492 89 N N 4.811 123.497 118.700 -0.023 0.000 2.671 89 N HA 0.023 4.762 4.740 -0.002 0.000 0.274 89 N C 0.911 176.343 175.510 -0.130 0.000 1.188 89 N CA 0.569 53.581 53.050 -0.062 0.000 1.065 89 N CB 0.732 39.183 38.487 -0.059 0.000 1.415 89 N HN 0.750 nan 8.380 nan 0.000 0.511 90 V N 0.433 120.205 119.914 -0.236 0.000 2.759 90 V HA -0.085 4.034 4.120 -0.002 0.000 0.256 90 V C 1.877 177.834 176.094 -0.229 0.000 1.080 90 V CA 1.142 63.243 62.300 -0.331 0.000 1.101 90 V CB -0.547 30.820 31.823 -0.760 0.000 0.698 90 V HN 0.334 nan 8.190 nan 0.000 0.477 91 S N 0.575 116.173 115.700 -0.170 0.000 2.423 91 S HA -0.128 4.341 4.470 -0.002 0.000 0.231 91 S C 1.959 176.545 174.600 -0.023 0.000 1.014 91 S CA 1.837 59.987 58.200 -0.083 0.000 0.965 91 S CB -0.432 62.743 63.200 -0.041 0.000 0.785 91 S HN 0.782 nan 8.310 nan 0.000 0.495 92 T N 2.087 116.619 114.554 -0.037 0.000 2.770 92 T HA 0.070 4.419 4.350 -0.002 0.000 0.263 92 T C 2.211 176.910 174.700 -0.002 0.000 1.039 92 T CA 1.097 63.191 62.100 -0.009 0.000 1.142 92 T CB -0.420 68.400 68.868 -0.079 0.000 0.868 92 T HN 0.434 nan 8.240 nan 0.000 0.435 93 A N 0.998 123.792 122.820 -0.043 0.000 1.902 93 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 93 A C 2.551 180.190 177.584 0.091 0.000 1.181 93 A CA 2.159 54.218 52.037 0.035 0.000 0.623 93 A CB -1.129 17.835 19.000 -0.061 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 S N -0.431 115.272 115.700 0.006 0.000 2.383 94 S HA -0.087 4.382 4.470 -0.002 0.000 0.229 94 S C 2.163 176.781 174.600 0.030 0.000 1.030 94 S CA 1.601 59.796 58.200 -0.008 0.000 1.002 94 S CB -0.497 62.670 63.200 -0.055 0.000 0.829 94 S HN 0.848 nan 8.310 nan 0.000 0.467 95 A N 1.859 124.727 122.820 0.081 0.000 1.940 95 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 95 A C 2.052 179.743 177.584 0.178 0.000 1.176 95 A CA 1.532 53.679 52.037 0.185 0.000 0.631 95 A CB -0.656 18.543 19.000 0.332 0.000 0.814 95 A HN 0.577 nan 8.150 nan 0.000 0.446 96 I N 0.197 120.796 120.570 0.048 0.000 2.179 96 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 96 I C 2.527 178.586 176.117 -0.097 0.000 1.088 96 I CA 1.176 62.416 61.300 -0.101 0.000 1.357 96 I CB -1.447 36.525 38.000 -0.047 0.000 1.051 96 I HN 0.308 nan 8.210 nan 0.000 0.409 97 L N 0.193 121.362 121.223 -0.090 0.000 2.012 97 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 97 L C 2.716 179.519 176.870 -0.112 0.000 1.073 97 L CA 1.534 56.287 54.840 -0.146 0.000 0.748 97 L CB -0.972 41.004 42.059 -0.139 0.000 0.891 97 L HN 0.234 nan 8.230 nan 0.000 0.431 98 L N 0.316 121.501 121.223 -0.063 0.000 2.127 98 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 98 L C 2.836 179.696 176.870 -0.015 0.000 1.089 98 L CA 1.538 56.348 54.840 -0.051 0.000 0.757 98 L CB -0.616 41.440 42.059 -0.004 0.000 0.899 98 L HN 0.422 nan 8.230 nan 0.000 0.434 99 S N -0.580 115.143 115.700 0.038 0.000 2.500 99 S HA -0.124 4.345 4.470 -0.002 0.000 0.239 99 S C 1.822 176.431 174.600 0.015 0.000 0.989 99 S CA 0.541 58.786 58.200 0.076 0.000 0.951 99 S CB -0.273 63.024 63.200 0.161 0.000 0.759 99 S HN 0.224 nan 8.310 nan 0.000 0.523 100 L N 1.661 122.863 121.223 -0.034 0.000 2.217 100 L HA 0.192 4.531 4.340 -0.002 0.000 0.211 100 L C 2.134 178.991 176.870 -0.021 0.000 1.107 100 L CA 1.208 56.024 54.840 -0.040 0.000 0.783 100 L CB -0.492 41.525 42.059 -0.071 0.000 0.919 100 L HN 0.609 nan 8.230 nan 0.000 0.442 101 V N -4.710 115.182 119.914 -0.035 0.000 3.252 101 V HA 0.437 4.556 4.120 -0.002 0.000 0.320 101 V C 0.254 176.335 176.094 -0.023 0.000 1.459 101 V CA -0.409 61.880 62.300 -0.018 0.000 1.095 101 V CB 0.099 31.907 31.823 -0.024 0.000 0.997 101 V HN 0.448 nan 8.190 nan 0.000 0.469 102 N N 0.858 119.547 118.700 -0.018 0.000 3.171 102 N HA 0.274 5.013 4.740 -0.002 0.000 0.239 102 N C -3.459 172.056 175.510 0.008 0.000 1.275 102 N CA -0.632 52.404 53.050 -0.024 0.000 0.920 102 N CB 2.888 41.336 38.487 -0.065 0.000 1.554 102 N HN -0.008 nan 8.380 nan 0.000 0.504 103 P HA 0.125 nan 4.420 nan 0.000 0.271 103 P C -0.720 176.599 177.300 0.031 0.000 1.216 103 P CA -0.139 62.980 63.100 0.032 0.000 0.771 103 P CB 0.954 32.669 31.700 0.025 0.000 0.864 104 V N 2.859 122.796 119.914 0.038 0.000 2.448 104 V HA 0.544 4.663 4.120 -0.002 0.000 0.295 104 V C 0.401 176.393 176.094 -0.170 0.000 1.025 104 V CA -0.651 61.645 62.300 -0.007 0.000 0.859 104 V CB 1.579 33.476 31.823 0.124 0.000 0.988 104 V HN 0.676 nan 8.190 nan 0.000 0.431 105 A N 4.115 126.848 122.820 -0.146 0.000 2.802 105 A HA 0.589 4.908 4.320 -0.002 0.000 0.344 105 A C -0.133 177.341 177.584 -0.182 0.000 1.215 105 A CA -0.669 51.246 52.037 -0.205 0.000 0.821 105 A CB 0.190 19.113 19.000 -0.127 0.000 1.099 105 A HN 0.676 nan 8.150 nan 0.000 0.479 106 K N 1.856 122.091 120.400 -0.275 0.000 2.363 106 K HA 0.075 4.394 4.320 -0.002 0.000 0.289 106 K C -0.270 176.277 176.600 -0.089 0.000 1.063 106 K CA 0.406 56.642 56.287 -0.086 0.000 0.967 106 K CB -0.420 32.080 32.500 0.000 0.000 0.987 106 K HN 0.713 nan 8.250 nan 0.000 0.473 107 H N 2.947 121.938 119.070 -0.131 0.000 2.519 107 H HA 0.557 5.112 4.556 -0.002 0.000 0.316 107 H C -0.347 174.954 175.328 -0.044 0.000 1.065 107 H CA -0.534 55.404 56.048 -0.183 0.000 1.264 107 H CB 0.819 30.543 29.762 -0.063 0.000 1.413 107 H HN 0.829 nan 8.280 nan 0.000 0.465 108 G N 3.837 112.526 108.800 -0.186 0.000 2.600 108 G HA2 0.153 4.112 3.960 -0.002 0.000 0.293 108 G HA3 0.153 4.112 3.960 -0.002 0.000 0.293 108 G C -1.599 173.440 174.900 0.232 0.000 1.408 108 G CA -0.701 44.435 45.100 0.060 0.000 0.782 108 G HN 0.583 nan 8.290 nan 0.000 0.482 109 N N -1.099 117.765 118.700 0.275 0.000 2.831 109 N HA 0.518 5.257 4.740 -0.002 0.000 0.276 109 N C -0.525 175.119 175.510 0.223 0.000 1.416 109 N CA -0.742 52.544 53.050 0.393 0.000 0.799 109 N CB 2.077 40.742 38.487 0.297 0.000 1.554 109 N HN 0.480 nan 8.380 nan 0.000 0.541 110 R N 0.181 120.842 120.500 0.269 0.000 2.560 110 R HA 0.636 4.975 4.340 -0.002 0.000 0.270 110 R C -0.075 176.292 176.300 0.113 0.000 1.074 110 R CA -0.495 55.682 56.100 0.128 0.000 1.140 110 R CB 0.595 31.008 30.300 0.188 0.000 1.073 110 R HN 0.585 nan 8.270 nan 0.000 0.527 111 A N 1.247 124.105 122.820 0.063 0.000 2.271 111 A HA 0.296 4.615 4.320 -0.002 0.000 0.288 111 A C 1.010 178.625 177.584 0.050 0.000 1.094 111 A CA -0.703 51.364 52.037 0.050 0.000 0.828 111 A CB 0.863 19.880 19.000 0.028 0.000 1.091 111 A HN 0.547 nan 8.150 nan 0.000 0.493 112 V N 0.584 120.521 119.914 0.038 0.000 2.426 112 V HA -0.058 4.061 4.120 -0.002 0.000 0.242 112 V C 1.454 177.562 176.094 0.022 0.000 1.036 112 V CA 1.605 63.923 62.300 0.031 0.000 1.044 112 V CB -0.607 31.229 31.823 0.021 0.000 0.688 112 V HN 0.751 nan 8.190 nan 0.000 0.462 113 S N 1.652 117.362 115.700 0.016 0.000 3.911 113 S HA 0.260 4.729 4.470 -0.002 0.000 0.188 113 S C 1.350 175.956 174.600 0.010 0.000 1.147 113 S CA 0.644 58.849 58.200 0.010 0.000 0.961 113 S CB -1.082 62.122 63.200 0.006 0.000 1.582 113 S HN 0.918 nan 8.310 nan 0.000 0.458 114 G N 2.594 111.400 108.800 0.011 0.000 2.395 114 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.300 114 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.300 114 G C 0.021 174.923 174.900 0.005 0.000 0.998 114 G CA -0.005 45.099 45.100 0.008 0.000 1.046 114 G HN 0.528 nan 8.290 nan 0.000 0.513 115 K N -2.205 118.199 120.400 0.007 0.000 3.585 115 K HA -0.195 4.124 4.320 -0.002 0.000 0.275 115 K C 1.147 177.739 176.600 -0.013 0.000 1.026 115 K CA 1.383 57.668 56.287 -0.004 0.000 0.800 115 K CB -2.298 30.198 32.500 -0.007 0.000 1.401 115 K HN 1.502 nan 8.250 nan 0.000 0.453 116 S N -2.062 113.633 115.700 -0.008 0.000 2.632 116 S HA 0.199 4.668 4.470 -0.002 0.000 0.237 116 S C 1.010 175.601 174.600 -0.015 0.000 1.037 116 S CA 0.135 58.329 58.200 -0.010 0.000 1.009 116 S CB 0.923 64.126 63.200 0.005 0.000 0.974 116 S HN 0.514 nan 8.310 nan 0.000 0.544 117 G N 2.110 110.903 108.800 -0.013 0.000 2.491 117 G HA2 0.350 4.309 3.960 -0.002 0.000 0.238 117 G HA3 0.350 4.309 3.960 -0.002 0.000 0.238 117 G C 0.918 175.780 174.900 -0.064 0.000 1.277 117 G CA 0.114 45.207 45.100 -0.011 0.000 0.851 117 G HN 0.441 nan 8.290 nan 0.000 0.573 118 S N 1.433 117.102 115.700 -0.052 0.000 2.400 118 S HA -0.124 4.345 4.470 -0.002 0.000 0.232 118 S C 2.458 176.819 174.600 -0.398 0.000 1.025 118 S CA 1.426 59.538 58.200 -0.147 0.000 0.993 118 S CB -0.240 62.955 63.200 -0.008 0.000 0.808 118 S HN 0.989 nan 8.310 nan 0.000 0.478 119 A N 2.194 124.808 122.820 -0.343 0.000 1.968 119 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 119 A C 1.957 179.332 177.584 -0.348 0.000 1.169 119 A CA 1.334 53.035 52.037 -0.560 0.000 0.638 119 A CB -0.540 18.136 19.000 -0.541 0.000 0.812 119 A HN 0.546 nan 8.150 nan 0.000 0.446 120 D N -0.001 120.281 120.400 -0.198 0.000 2.123 120 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 120 D C 2.098 178.321 176.300 -0.128 0.000 0.976 120 D CA 1.518 55.449 54.000 -0.116 0.000 0.831 120 D CB -0.353 40.411 40.800 -0.059 0.000 0.974 120 D HN 0.253 nan 8.370 nan 0.000 0.469 121 V N 1.559 121.380 119.914 -0.155 0.000 2.358 121 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 121 V C 2.718 178.707 176.094 -0.174 0.000 1.047 121 V CA 1.071 63.282 62.300 -0.149 0.000 1.035 121 V CB -0.541 31.192 31.823 -0.150 0.000 0.658 121 V HN 0.138 nan 8.190 nan 0.000 0.452 122 L N -0.025 121.037 121.223 -0.268 0.000 2.083 122 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 122 L C 2.631 179.445 176.870 -0.093 0.000 1.083 122 L CA 1.987 56.672 54.840 -0.258 0.000 0.752 122 L CB -0.520 41.220 42.059 -0.532 0.000 0.899 122 L HN 0.455 nan 8.230 nan 0.000 0.433 123 E N 0.490 120.630 120.200 -0.100 0.000 2.051 123 E HA -0.253 4.096 4.350 -0.002 0.000 0.192 123 E C 2.210 178.802 176.600 -0.014 0.000 0.991 123 E CA 1.225 57.612 56.400 -0.020 0.000 0.799 123 E CB -0.042 29.642 29.700 -0.027 0.000 0.748 123 E HN 0.441 nan 8.360 nan 0.000 0.449 124 A N 0.684 123.480 122.820 -0.040 0.000 2.019 124 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 124 A C 2.001 179.567 177.584 -0.030 0.000 1.164 124 A CA 0.870 52.887 52.037 -0.033 0.000 0.644 124 A CB -0.326 18.646 19.000 -0.046 0.000 0.805 124 A HN 0.318 nan 8.150 nan 0.000 0.449 125 L N -1.776 119.425 121.223 -0.037 0.000 2.395 125 L HA 0.175 4.514 4.340 -0.002 0.000 0.218 125 L C 1.879 178.755 176.870 0.011 0.000 1.130 125 L CA 1.544 56.368 54.840 -0.027 0.000 0.826 125 L CB -0.581 41.447 42.059 -0.052 0.000 0.941 125 L HN 0.671 nan 8.230 nan 0.000 0.451 126 G N -2.647 106.172 108.800 0.032 0.000 2.211 126 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.201 126 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.201 126 G C 0.250 175.197 174.900 0.077 0.000 0.997 126 G CA -0.060 45.065 45.100 0.042 0.000 0.652 126 G HN 0.229 nan 8.290 nan 0.000 0.500 127 Y N 2.013 122.296 120.300 -0.027 0.000 2.359 127 Y HA 0.547 5.096 4.550 -0.003 0.000 0.330 127 Y C 0.516 176.428 175.900 0.019 0.000 1.143 127 Y CA -0.349 57.752 58.100 0.002 0.000 1.318 127 Y CB 0.779 39.235 38.460 -0.007 0.000 1.234 127 Y HN 0.112 nan 8.280 nan 0.000 0.522 128 N N 7.096 125.624 118.700 -0.286 0.000 2.482 128 N HA 0.017 4.756 4.740 -0.002 0.000 0.242 128 N C 0.892 176.428 175.510 0.042 0.000 1.100 128 N CA -0.048 52.937 53.050 -0.108 0.000 0.946 128 N CB -0.150 38.246 38.487 -0.151 0.000 1.227 128 N HN 0.846 nan 8.380 nan 0.000 0.508 129 I N 0.367 121.119 120.570 0.303 0.000 2.700 129 I HA -0.012 4.157 4.170 -0.002 0.000 0.261 129 I C 0.233 176.690 176.117 0.567 0.000 1.219 129 I CA 0.880 62.491 61.300 0.518 0.000 1.463 129 I CB -0.067 38.058 38.000 0.208 0.000 1.092 129 I HN 0.290 nan 8.210 nan 0.000 0.452 130 I N 3.023 123.802 120.570 0.349 0.000 2.287 130 I HA 0.216 4.385 4.170 -0.002 0.000 0.290 130 I C -0.702 175.495 176.117 0.133 0.000 1.069 130 I CA -0.391 61.040 61.300 0.217 0.000 1.237 130 I CB 1.093 39.060 38.000 -0.055 0.000 1.418 130 I HN -0.093 nan 8.210 nan 0.000 0.481 131 V N 8.538 128.592 119.914 0.233 0.000 2.357 131 V HA 0.320 4.439 4.120 -0.002 0.000 0.284 131 V C -2.127 174.062 176.094 0.157 0.000 1.018 131 V CA -1.881 60.532 62.300 0.189 0.000 0.841 131 V CB 1.293 33.279 31.823 0.271 0.000 0.991 131 V HN 0.524 nan 8.190 nan 0.000 0.437 132 P HA 0.138 nan 4.420 nan 0.000 0.268 132 P C -1.771 175.565 177.300 0.060 0.000 1.205 132 P CA -1.148 61.944 63.100 -0.013 0.000 0.771 132 P CB 0.296 31.981 31.700 -0.024 0.000 0.858 133 P HA -0.209 nan 4.420 nan 0.000 0.217 133 P C 0.852 178.203 177.300 0.086 0.000 1.148 133 P CA 1.625 64.797 63.100 0.120 0.000 0.828 133 P CB 0.252 31.960 31.700 0.013 0.000 0.783 134 E N -0.188 120.034 120.200 0.036 0.000 2.106 134 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 134 E C 2.316 178.939 176.600 0.038 0.000 0.984 134 E CA 0.890 57.306 56.400 0.028 0.000 0.806 134 E CB -0.750 28.956 29.700 0.009 0.000 0.750 134 E HN 0.209 nan 8.360 nan 0.000 0.458 135 R N 0.190 120.716 120.500 0.044 0.000 2.193 135 R HA 0.053 4.392 4.340 -0.002 0.000 0.213 135 R C 1.991 178.332 176.300 0.069 0.000 1.055 135 R CA 0.854 56.982 56.100 0.047 0.000 0.995 135 R CB -0.081 30.242 30.300 0.038 0.000 0.893 135 R HN 0.201 nan 8.270 nan 0.000 0.459 136 A N 1.502 124.379 122.820 0.095 0.000 1.859 136 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 136 A C 2.062 179.682 177.584 0.060 0.000 1.198 136 A CA 1.823 53.919 52.037 0.099 0.000 0.629 136 A CB -0.498 18.583 19.000 0.136 0.000 0.830 136 A HN 0.347 nan 8.150 nan 0.000 0.446 137 K N -0.961 119.468 120.400 0.048 0.000 2.148 137 K HA -0.172 4.147 4.320 -0.002 0.000 0.204 137 K C 2.005 178.628 176.600 0.038 0.000 1.050 137 K CA 1.443 57.749 56.287 0.033 0.000 0.942 137 K CB -0.052 32.463 32.500 0.025 0.000 0.724 137 K HN 0.386 nan 8.250 nan 0.000 0.446 138 E N 1.016 121.241 120.200 0.042 0.000 2.072 138 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 138 E C 1.752 178.384 176.600 0.054 0.000 0.985 138 E CA 1.161 57.585 56.400 0.041 0.000 0.801 138 E CB -0.175 29.546 29.700 0.035 0.000 0.750 138 E HN 0.317 nan 8.360 nan 0.000 0.452 139 L N -0.506 120.759 121.223 0.070 0.000 2.083 139 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 139 L C 2.336 179.272 176.870 0.111 0.000 1.083 139 L CA 0.881 55.782 54.840 0.100 0.000 0.752 139 L CB -0.368 41.773 42.059 0.137 0.000 0.899 139 L HN 0.088 nan 8.230 nan 0.000 0.433 140 V N -0.389 119.575 119.914 0.083 0.000 2.358 140 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 140 V C 2.195 178.327 176.094 0.064 0.000 1.047 140 V CA 1.628 63.971 62.300 0.071 0.000 1.035 140 V CB -0.742 31.099 31.823 0.030 0.000 0.658 140 V HN 0.460 nan 8.190 nan 0.000 0.452 141 N N 0.601 119.331 118.700 0.050 0.000 2.069 141 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 141 N C 1.808 177.346 175.510 0.045 0.000 1.031 141 N CA 1.336 54.410 53.050 0.041 0.000 0.852 141 N CB -0.287 38.220 38.487 0.033 0.000 1.018 141 N HN 0.418 nan 8.380 nan 0.000 0.423 142 K N -0.104 120.327 120.400 0.052 0.000 2.167 142 K HA 0.050 4.369 4.320 -0.002 0.000 0.203 142 K C 1.607 178.244 176.600 0.062 0.000 1.052 142 K CA 1.204 57.521 56.287 0.051 0.000 0.956 142 K CB -0.189 32.340 32.500 0.048 0.000 0.735 142 K HN 0.445 nan 8.250 nan 0.000 0.451 143 T N -3.570 111.038 114.554 0.090 0.000 3.043 143 T HA 0.175 4.524 4.350 -0.002 0.000 0.272 143 T C 0.413 175.193 174.700 0.133 0.000 0.990 143 T CA -0.252 61.912 62.100 0.106 0.000 0.897 143 T CB -0.149 68.800 68.868 0.136 0.000 1.111 143 T HN 0.237 nan 8.240 nan 0.000 0.529 144 N N -0.293 118.480 118.700 0.123 0.000 2.828 144 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 144 N C -0.792 174.843 175.510 0.208 0.000 1.044 144 N CA 0.682 53.806 53.050 0.124 0.000 0.851 144 N CB -0.760 37.781 38.487 0.091 0.000 1.136 144 N HN 0.658 nan 8.380 nan 0.000 0.572 145 F N -0.007 119.978 119.950 0.057 0.000 2.641 145 F HA 0.660 5.187 4.527 0.001 0.000 0.308 145 F C -1.439 174.433 175.800 0.120 0.000 1.105 145 F CA -0.629 57.412 58.000 0.069 0.000 0.964 145 F CB 1.873 40.908 39.000 0.058 0.000 1.294 145 F HN -0.245 nan 8.300 nan 0.000 0.442 146 V N 6.165 125.730 119.914 -0.581 0.000 2.950 146 V HA 0.468 4.587 4.120 -0.002 0.000 0.295 146 V C -2.190 173.620 176.094 -0.474 0.000 1.297 146 V CA -0.661 61.510 62.300 -0.215 0.000 0.962 146 V CB 1.955 33.758 31.823 -0.033 0.000 1.081 146 V HN 0.717 nan 8.190 nan 0.000 0.432 147 F N 6.872 126.690 119.950 -0.219 0.000 2.415 147 F HA 0.726 5.253 4.527 0.001 0.000 0.348 147 F C -0.685 175.108 175.800 -0.011 0.000 1.119 147 F CA -0.798 57.085 58.000 -0.194 0.000 1.069 147 F CB 1.377 40.289 39.000 -0.146 0.000 1.124 147 F HN 0.427 nan 8.300 nan 0.000 0.472 148 L N 8.303 129.034 121.223 -0.820 0.000 2.297 148 L HA 0.279 4.618 4.340 -0.002 0.000 0.277 148 L C -0.391 176.118 176.870 -0.600 0.000 1.040 148 L CA -0.468 53.927 54.840 -0.742 0.000 0.867 148 L CB 0.635 42.187 42.059 -0.845 0.000 1.244 148 L HN 0.646 nan 8.230 nan 0.000 0.433 149 F N 2.879 122.614 119.950 -0.358 0.000 2.506 149 F HA 0.036 4.563 4.527 -0.000 0.000 0.369 149 F C 1.587 177.553 175.800 0.276 0.000 1.114 149 F CA -0.509 57.505 58.000 0.023 0.000 1.121 149 F CB 1.092 40.370 39.000 0.464 0.000 1.104 149 F HN 0.739 nan 8.300 nan 0.000 0.564 150 A N 4.557 127.689 122.820 0.520 0.000 1.896 150 A HA -0.336 3.983 4.320 -0.002 0.000 0.220 150 A C 2.163 179.941 177.584 0.323 0.000 1.206 150 A CA 2.214 54.556 52.037 0.509 0.000 0.647 150 A CB -1.004 18.170 19.000 0.290 0.000 0.828 150 A HN 0.887 nan 8.150 nan 0.000 0.455 151 Q N -1.882 117.937 119.800 0.032 0.000 2.197 151 Q HA -0.264 4.075 4.340 -0.002 0.000 0.211 151 Q C 1.745 177.494 176.000 -0.417 0.000 0.993 151 Q CA 2.463 58.075 55.803 -0.318 0.000 0.883 151 Q CB -0.248 28.053 28.738 -0.727 0.000 0.916 151 Q HN 0.843 nan 8.270 nan 0.000 0.418 152 Y N -2.418 117.772 120.300 -0.183 0.000 2.503 152 Y HA -0.021 4.528 4.550 -0.002 0.000 0.278 152 Y C 1.084 176.863 175.900 -0.200 0.000 1.111 152 Y CA 0.271 58.263 58.100 -0.180 0.000 1.270 152 Y CB 0.383 38.722 38.460 -0.201 0.000 1.063 152 Y HN 0.134 nan 8.280 nan 0.000 0.548 153 Y N -1.484 118.836 120.300 0.033 0.000 2.511 153 Y HA 0.053 4.602 4.550 -0.002 0.000 0.279 153 Y C 0.638 176.332 175.900 -0.344 0.000 1.157 153 Y CA 0.581 58.596 58.100 -0.143 0.000 1.300 153 Y CB 0.142 38.476 38.460 -0.210 0.000 1.052 153 Y HN 0.114 nan 8.280 nan 0.000 0.529 154 H N 0.079 119.210 119.070 0.102 0.000 2.471 154 H HA 0.197 4.752 4.556 -0.002 0.000 0.234 154 H C -1.774 173.537 175.328 -0.029 0.000 1.388 154 H CA -1.539 54.538 56.048 0.048 0.000 1.198 154 H CB 0.456 30.266 29.762 0.081 0.000 1.714 154 H HN 0.204 nan 8.280 nan 0.000 0.536 155 P HA -0.140 nan 4.420 nan 0.000 0.218 155 P C 1.449 178.732 177.300 -0.029 0.000 1.148 155 P CA 1.063 64.141 63.100 -0.036 0.000 0.822 155 P CB 0.320 31.992 31.700 -0.047 0.000 0.784 156 A N -0.461 122.358 122.820 -0.002 0.000 2.125 156 A HA -0.084 4.236 4.320 -0.002 0.000 0.219 156 A C 2.089 179.648 177.584 -0.042 0.000 1.156 156 A CA 1.155 53.184 52.037 -0.013 0.000 0.671 156 A CB -1.161 17.844 19.000 0.008 0.000 0.794 156 A HN 0.037 nan 8.150 nan 0.000 0.459 157 M N 0.439 120.009 119.600 -0.050 0.000 2.632 157 M HA -0.115 4.364 4.480 -0.002 0.000 0.256 157 M C 1.885 178.102 176.300 -0.138 0.000 1.080 157 M CA 1.441 56.660 55.300 -0.134 0.000 1.084 157 M CB -0.969 31.546 32.600 -0.142 0.000 1.439 157 M HN 0.739 nan 8.290 nan 0.000 0.509 158 K N -0.585 119.757 120.400 -0.098 0.000 2.280 158 K HA -0.112 4.207 4.320 -0.002 0.000 0.202 158 K C 1.033 177.586 176.600 -0.078 0.000 1.047 158 K CA 1.153 57.386 56.287 -0.090 0.000 0.942 158 K CB -0.373 32.083 32.500 -0.074 0.000 0.739 158 K HN 0.248 nan 8.250 nan 0.000 0.457 159 N N 0.897 119.553 118.700 -0.074 0.000 2.521 159 N HA -0.030 4.709 4.740 -0.002 0.000 0.188 159 N C 0.821 176.293 175.510 -0.063 0.000 1.146 159 N CA 0.735 53.752 53.050 -0.056 0.000 0.893 159 N CB 0.634 39.098 38.487 -0.039 0.000 0.975 159 N HN 0.128 nan 8.380 nan 0.000 0.451 160 V N -0.701 119.146 119.914 -0.112 0.000 3.432 160 V HA 0.272 4.391 4.120 -0.002 0.000 0.298 160 V C 1.881 177.908 176.094 -0.111 0.000 1.464 160 V CA 0.233 62.460 62.300 -0.121 0.000 1.046 160 V CB 0.367 32.029 31.823 -0.269 0.000 0.887 160 V HN 0.078 nan 8.190 nan 0.000 0.441 161 A N 1.213 123.971 122.820 -0.103 0.000 1.883 161 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 161 A C 2.061 179.617 177.584 -0.045 0.000 1.186 161 A CA 2.505 54.494 52.037 -0.080 0.000 0.624 161 A CB -0.774 18.180 19.000 -0.076 0.000 0.822 161 A HN 0.600 nan 8.150 nan 0.000 0.444 162 N N -0.245 118.435 118.700 -0.033 0.000 2.104 162 N HA -0.148 4.591 4.740 -0.002 0.000 0.190 162 N C 1.696 177.203 175.510 -0.005 0.000 1.024 162 N CA 1.703 54.743 53.050 -0.017 0.000 0.853 162 N CB -0.101 38.379 38.487 -0.012 0.000 1.008 162 N HN 0.247 nan 8.380 nan 0.000 0.424 163 V N 1.035 120.949 119.914 -0.000 0.000 2.358 163 V HA -0.175 3.944 4.120 -0.002 0.000 0.246 163 V C 2.529 178.638 176.094 0.024 0.000 1.047 163 V CA 1.520 63.831 62.300 0.020 0.000 1.035 163 V CB -0.562 31.285 31.823 0.040 0.000 0.658 163 V HN 0.291 nan 8.190 nan 0.000 0.452 164 R N 0.339 120.846 120.500 0.012 0.000 2.073 164 R HA -0.190 4.149 4.340 -0.002 0.000 0.234 164 R C 2.384 178.692 176.300 0.014 0.000 1.134 164 R CA 2.042 58.154 56.100 0.020 0.000 0.952 164 R CB -0.353 29.941 30.300 -0.009 0.000 0.850 164 R HN 0.510 nan 8.270 nan 0.000 0.433 165 K N -0.940 119.460 120.400 0.000 0.000 2.025 165 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 165 K C 1.683 178.287 176.600 0.006 0.000 1.049 165 K CA 1.956 58.244 56.287 0.001 0.000 0.933 165 K CB -0.075 32.421 32.500 -0.006 0.000 0.714 165 K HN 0.142 nan 8.250 nan 0.000 0.438 166 T N 1.885 116.444 114.554 0.007 0.000 2.746 166 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 166 T C 1.783 176.491 174.700 0.014 0.000 1.039 166 T CA 1.298 63.404 62.100 0.009 0.000 1.142 166 T CB -0.139 68.735 68.868 0.010 0.000 0.866 166 T HN 0.154 nan 8.240 nan 0.000 0.444 167 L N 0.421 121.656 121.223 0.020 0.000 2.046 167 L HA 0.006 4.345 4.340 -0.002 0.000 0.208 167 L C 2.485 179.366 176.870 0.019 0.000 1.077 167 L CA 1.258 56.112 54.840 0.023 0.000 0.747 167 L CB -0.970 41.111 42.059 0.036 0.000 0.896 167 L HN 0.564 nan 8.230 nan 0.000 0.432 168 G N 0.487 109.298 108.800 0.018 0.000 2.196 168 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.268 168 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.268 168 G C 0.421 175.328 174.900 0.012 0.000 0.975 168 G CA 0.816 45.923 45.100 0.012 0.000 0.648 168 G HN 0.511 nan 8.290 nan 0.000 0.538 169 I N -3.001 117.580 120.570 0.019 0.000 2.947 169 I HA 0.822 4.991 4.170 -0.002 0.000 0.314 169 I C 0.436 176.570 176.117 0.028 0.000 1.028 169 I CA -1.707 59.603 61.300 0.017 0.000 1.077 169 I CB 0.971 38.982 38.000 0.018 0.000 1.274 169 I HN -0.200 nan 8.210 nan 0.000 0.485 170 R N 2.120 122.635 120.500 0.025 0.000 2.491 170 R HA 0.366 4.705 4.340 -0.002 0.000 0.283 170 R C -0.054 176.280 176.300 0.057 0.000 1.072 170 R CA 0.046 56.171 56.100 0.043 0.000 1.048 170 R CB 0.844 31.167 30.300 0.038 0.000 0.983 170 R HN 0.975 nan 8.270 nan 0.000 0.450 171 T N -2.083 112.514 114.554 0.072 0.000 2.742 171 T HA 0.304 4.653 4.350 -0.002 0.000 0.282 171 T C 1.416 176.103 174.700 -0.022 0.000 1.025 171 T CA -0.895 61.227 62.100 0.036 0.000 1.020 171 T CB 0.793 69.713 68.868 0.087 0.000 1.317 171 T HN 0.508 nan 8.240 nan 0.000 0.538 172 I N -0.331 120.122 120.570 -0.196 0.000 2.315 172 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 172 I C 1.788 177.739 176.117 -0.277 0.000 1.125 172 I CA 1.577 62.663 61.300 -0.357 0.000 1.392 172 I CB -0.242 37.289 38.000 -0.781 0.000 1.065 172 I HN 0.675 nan 8.210 nan 0.000 0.424 173 F N 0.884 120.798 119.950 -0.060 0.000 2.333 173 F HA -0.194 4.332 4.527 -0.002 0.000 0.300 173 F C 2.187 177.987 175.800 0.001 0.000 1.083 173 F CA 0.970 58.969 58.000 -0.001 0.000 1.395 173 F CB -0.563 38.454 39.000 0.029 0.000 1.056 173 F HN 0.193 nan 8.300 nan 0.000 0.529 174 N N 0.873 119.670 118.700 0.161 0.000 2.512 174 N HA -0.042 4.697 4.740 -0.002 0.000 0.183 174 N C 1.524 177.090 175.510 0.094 0.000 1.073 174 N CA 1.173 54.295 53.050 0.120 0.000 0.911 174 N CB 0.029 38.582 38.487 0.109 0.000 0.964 174 N HN 0.465 nan 8.380 nan 0.000 0.447 175 I N -3.276 117.318 120.570 0.040 0.000 4.154 175 I HA 0.191 4.360 4.170 -0.002 0.000 0.334 175 I C 1.114 177.223 176.117 -0.013 0.000 1.371 175 I CA -0.011 61.270 61.300 -0.033 0.000 1.110 175 I CB -0.017 37.865 38.000 -0.196 0.000 1.085 175 I HN -0.152 nan 8.210 nan 0.000 0.398 176 L N 1.335 122.582 121.223 0.039 0.000 2.375 176 L HA 0.291 4.630 4.340 -0.002 0.000 0.215 176 L C 2.635 179.565 176.870 0.100 0.000 1.108 176 L CA 0.867 55.751 54.840 0.074 0.000 0.830 176 L CB -0.539 41.586 42.059 0.110 0.000 0.959 176 L HN 0.400 nan 8.230 nan 0.000 0.457 177 G N 2.268 111.116 108.800 0.078 0.000 2.624 177 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.221 177 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.221 177 G C -0.498 174.492 174.900 0.150 0.000 1.169 177 G CA 1.169 46.310 45.100 0.068 0.000 0.771 177 G HN 0.318 nan 8.290 nan 0.000 0.598 178 P HA 0.080 nan 4.420 nan 0.000 0.233 178 P C 1.400 178.838 177.300 0.231 0.000 1.167 178 P CA 0.600 63.800 63.100 0.166 0.000 0.770 178 P CB -0.009 31.742 31.700 0.085 0.000 0.837 179 L N -0.001 121.360 121.223 0.230 0.000 2.628 179 L HA 0.142 4.481 4.340 -0.002 0.000 0.229 179 L C 1.037 178.058 176.870 0.252 0.000 1.137 179 L CA 0.653 55.679 54.840 0.309 0.000 0.909 179 L CB -0.477 41.723 42.059 0.236 0.000 1.137 179 L HN 0.036 nan 8.230 nan 0.000 0.470 180 T N -4.668 110.039 114.554 0.256 0.000 3.415 180 T HA 0.100 4.449 4.350 -0.002 0.000 0.282 180 T C 0.413 175.191 174.700 0.129 0.000 1.007 180 T CA -0.540 61.691 62.100 0.219 0.000 0.958 180 T CB -0.342 68.655 68.868 0.215 0.000 1.171 180 T HN 0.061 nan 8.240 nan 0.000 0.500 181 N N 2.837 121.578 118.700 0.067 0.000 2.411 181 N HA 0.049 4.788 4.740 -0.002 0.000 0.265 181 N C -1.745 173.613 175.510 -0.254 0.000 1.266 181 N CA -0.999 51.931 53.050 -0.200 0.000 0.889 181 N CB 1.487 39.981 38.487 0.011 0.000 1.069 181 N HN 0.097 nan 8.380 nan 0.000 0.476 182 P HA -0.035 nan 4.420 nan 0.000 0.225 182 P C 0.285 177.464 177.300 -0.202 0.000 1.148 182 P CA 0.865 63.778 63.100 -0.312 0.000 0.779 182 P CB 0.243 31.678 31.700 -0.442 0.000 0.780 183 A N -0.952 121.748 122.820 -0.201 0.000 2.308 183 A HA 0.156 4.475 4.320 -0.002 0.000 0.217 183 A C 0.893 178.435 177.584 -0.071 0.000 1.216 183 A CA 0.267 52.230 52.037 -0.124 0.000 0.864 183 A CB -1.039 17.883 19.000 -0.131 0.000 0.902 183 A HN 0.109 nan 8.150 nan 0.000 0.499 184 N N -1.493 117.164 118.700 -0.072 0.000 2.735 184 N HA -0.187 4.552 4.740 -0.002 0.000 0.248 184 N C 0.036 175.533 175.510 -0.021 0.000 1.083 184 N CA 0.810 53.824 53.050 -0.061 0.000 0.703 184 N CB -1.799 36.649 38.487 -0.066 0.000 1.005 184 N HN 0.776 nan 8.380 nan 0.000 0.550 185 A N 0.478 123.314 122.820 0.027 0.000 2.524 185 A HA 0.152 4.471 4.320 -0.002 0.000 0.250 185 A C 1.331 179.004 177.584 0.148 0.000 1.078 185 A CA 0.205 52.300 52.037 0.098 0.000 0.761 185 A CB 0.376 19.445 19.000 0.115 0.000 1.012 185 A HN 0.296 nan 8.150 nan 0.000 0.500 186 K N 1.398 121.865 120.400 0.112 0.000 2.418 186 K HA 0.038 4.357 4.320 -0.002 0.000 0.195 186 K C -0.778 175.719 176.600 -0.171 0.000 1.035 186 K CA 0.844 57.112 56.287 -0.031 0.000 1.003 186 K CB -0.046 32.319 32.500 -0.225 0.000 0.793 186 K HN 0.738 nan 8.250 nan 0.000 0.494 187 Y N 0.442 120.842 120.300 0.168 0.000 2.352 187 Y HA 0.420 4.969 4.550 -0.002 0.000 0.339 187 Y C 0.136 176.083 175.900 0.080 0.000 0.992 187 Y CA -1.045 57.119 58.100 0.107 0.000 1.100 187 Y CB 1.819 40.319 38.460 0.066 0.000 1.192 187 Y HN -0.112 nan 8.280 nan 0.000 0.458 188 Q N 2.429 122.294 119.800 0.109 0.000 2.391 188 Q HA 0.641 4.980 4.340 -0.002 0.000 0.279 188 Q C -2.542 173.456 176.000 -0.002 0.000 1.028 188 Q CA -0.890 54.928 55.803 0.025 0.000 0.836 188 Q CB 2.135 30.811 28.738 -0.103 0.000 1.414 188 Q HN 0.665 nan 8.270 nan 0.000 0.397 189 L N 4.819 126.057 121.223 0.026 0.000 2.377 189 L HA 0.668 5.007 4.340 -0.002 0.000 0.270 189 L C -1.585 175.297 176.870 0.020 0.000 0.991 189 L CA -0.357 54.505 54.840 0.037 0.000 0.851 189 L CB 1.399 43.496 42.059 0.063 0.000 1.218 189 L HN 0.879 nan 8.230 nan 0.000 0.420 190 M N 3.393 122.995 119.600 0.002 0.000 2.321 190 M HA 0.884 5.363 4.480 -0.002 0.000 0.315 190 M C -0.182 176.141 176.300 0.038 0.000 1.052 190 M CA -0.430 54.878 55.300 0.013 0.000 0.936 190 M CB 1.765 34.357 32.600 -0.014 0.000 1.639 190 M HN 0.582 nan 8.290 nan 0.000 0.433 191 G N 2.455 111.290 108.800 0.057 0.000 2.425 191 G HA2 0.629 4.588 3.960 -0.002 0.000 0.302 191 G HA3 0.629 4.588 3.960 -0.002 0.000 0.302 191 G C -0.585 174.371 174.900 0.094 0.000 1.159 191 G CA -0.661 44.495 45.100 0.092 0.000 0.865 191 G HN 1.056 nan 8.290 nan 0.000 0.515 192 V N -0.473 119.523 119.914 0.136 0.000 3.046 192 V HA 0.729 4.848 4.120 -0.002 0.000 0.316 192 V C 0.346 176.580 176.094 0.233 0.000 1.104 192 V CA -1.003 61.330 62.300 0.053 0.000 1.006 192 V CB 1.761 33.569 31.823 -0.026 0.000 1.058 192 V HN 0.874 nan 8.190 nan 0.000 0.440 193 F N 0.569 120.638 119.950 0.198 0.000 2.660 193 F HA 0.745 5.271 4.527 -0.002 0.000 0.302 193 F C 0.503 176.443 175.800 0.233 0.000 1.103 193 F CA -0.096 58.071 58.000 0.278 0.000 1.340 193 F CB -0.724 38.381 39.000 0.175 0.000 1.048 193 F HN 0.788 nan 8.300 nan 0.000 0.551 194 S N -1.442 114.149 115.700 -0.182 0.000 2.552 194 S HA 0.321 4.790 4.470 -0.002 0.000 0.272 194 S C -0.010 174.105 174.600 -0.809 0.000 1.150 194 S CA -1.058 56.798 58.200 -0.574 0.000 0.849 194 S CB 1.542 64.595 63.200 -0.246 0.000 1.113 194 S HN 0.155 nan 8.310 nan 0.000 0.458 195 K N 0.529 120.365 120.400 -0.940 0.000 2.209 195 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 195 K C 0.809 177.193 176.600 -0.359 0.000 1.048 195 K CA 1.668 57.597 56.287 -0.597 0.000 0.940 195 K CB -0.178 32.011 32.500 -0.519 0.000 0.729 195 K HN 0.566 nan 8.250 nan 0.000 0.451 196 D N -0.130 120.048 120.400 -0.371 0.000 2.224 196 D HA -0.116 4.523 4.640 -0.002 0.000 0.205 196 D C 1.720 177.833 176.300 -0.312 0.000 0.965 196 D CA 0.999 54.808 54.000 -0.319 0.000 0.852 196 D CB 0.023 40.613 40.800 -0.351 0.000 0.947 196 D HN 0.296 nan 8.370 nan 0.000 0.494 197 H N 0.455 119.346 119.070 -0.298 0.000 2.436 197 H HA 0.093 4.648 4.556 -0.002 0.000 0.294 197 H C 2.421 177.636 175.328 -0.188 0.000 1.048 197 H CA 0.173 56.050 56.048 -0.285 0.000 1.353 197 H CB -0.008 29.476 29.762 -0.462 0.000 1.414 197 H HN 0.155 nan 8.280 nan 0.000 0.536 198 L N 0.424 121.610 121.223 -0.063 0.000 1.990 198 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 198 L C 2.549 179.411 176.870 -0.012 0.000 1.072 198 L CA 1.740 56.568 54.840 -0.019 0.000 0.755 198 L CB -0.316 41.736 42.059 -0.011 0.000 0.889 198 L HN 0.266 nan 8.230 nan 0.000 0.432 199 D N 0.187 120.562 120.400 -0.043 0.000 2.087 199 D HA -0.235 4.404 4.640 -0.002 0.000 0.192 199 D C 2.302 178.592 176.300 -0.016 0.000 0.993 199 D CA 1.725 55.705 54.000 -0.032 0.000 0.828 199 D CB 0.053 40.819 40.800 -0.058 0.000 0.968 199 D HN 0.300 nan 8.370 nan 0.000 0.448 200 L N 0.465 121.675 121.223 -0.022 0.000 2.017 200 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 200 L C 2.599 179.486 176.870 0.029 0.000 1.073 200 L CA 0.981 55.822 54.840 0.002 0.000 0.745 200 L CB -0.271 41.786 42.059 -0.004 0.000 0.894 200 L HN 0.062 nan 8.230 nan 0.000 0.432 201 L N -0.180 121.062 121.223 0.031 0.000 2.201 201 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 201 L C 2.823 179.722 176.870 0.049 0.000 1.105 201 L CA 1.174 56.032 54.840 0.031 0.000 0.775 201 L CB -0.614 41.442 42.059 -0.005 0.000 0.913 201 L HN 0.510 nan 8.230 nan 0.000 0.440 202 S N -0.311 115.415 115.700 0.043 0.000 2.371 202 S HA -0.156 4.313 4.470 -0.002 0.000 0.224 202 S C 1.914 176.576 174.600 0.102 0.000 1.029 202 S CA 0.587 58.823 58.200 0.060 0.000 0.978 202 S CB -0.211 63.013 63.200 0.040 0.000 0.833 202 S HN 0.347 nan 8.310 nan 0.000 0.466 203 K N 1.220 121.668 120.400 0.080 0.000 2.211 203 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 203 K C 2.325 179.025 176.600 0.166 0.000 1.050 203 K CA 1.260 57.615 56.287 0.113 0.000 0.945 203 K CB -0.205 32.331 32.500 0.060 0.000 0.732 203 K HN 0.380 nan 8.250 nan 0.000 0.451 204 S N 0.920 116.695 115.700 0.126 0.000 2.377 204 S HA -0.060 4.409 4.470 -0.002 0.000 0.223 204 S C 2.151 176.854 174.600 0.172 0.000 1.030 204 S CA 0.962 59.237 58.200 0.125 0.000 0.970 204 S CB -0.076 63.180 63.200 0.092 0.000 0.830 204 S HN 0.399 nan 8.310 nan 0.000 0.473 205 A N 0.887 123.824 122.820 0.196 0.000 1.933 205 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 205 A C 1.918 179.696 177.584 0.323 0.000 1.175 205 A CA 1.562 53.772 52.037 0.289 0.000 0.628 205 A CB -1.052 18.034 19.000 0.142 0.000 0.814 205 A HN 0.547 nan 8.150 nan 0.000 0.444 206 Y N 0.987 121.365 120.300 0.131 0.000 2.241 206 Y HA -0.196 4.353 4.550 -0.002 0.000 0.286 206 Y C 1.578 177.535 175.900 0.094 0.000 1.166 206 Y CA 2.134 60.297 58.100 0.105 0.000 1.203 206 Y CB -0.143 38.356 38.460 0.065 0.000 0.977 206 Y HN 0.491 nan 8.280 nan 0.000 0.529 207 E N -0.920 119.278 120.200 -0.002 0.000 2.499 207 E HA 0.090 4.439 4.350 -0.002 0.000 0.199 207 E C 0.362 176.925 176.600 -0.062 0.000 1.016 207 E CA -0.149 56.186 56.400 -0.109 0.000 0.933 207 E CB 0.233 29.917 29.700 -0.026 0.000 1.050 207 E HN 0.191 nan 8.360 nan 0.000 0.462 208 L N 0.715 121.932 121.223 -0.009 0.000 2.872 208 L HA 0.122 4.461 4.340 -0.002 0.000 0.245 208 L C -0.120 176.545 176.870 -0.342 0.000 1.211 208 L CA 0.260 55.036 54.840 -0.107 0.000 1.013 208 L CB -0.748 41.325 42.059 0.023 0.000 1.326 208 L HN 0.097 nan 8.230 nan 0.000 0.525 209 D N -0.201 120.064 120.400 -0.225 0.000 2.697 209 D HA -0.291 4.348 4.640 -0.002 0.000 0.238 209 D C -0.344 175.770 176.300 -0.309 0.000 1.152 209 D CA 0.585 54.440 54.000 -0.241 0.000 0.666 209 D CB -1.071 39.593 40.800 -0.228 0.000 1.037 209 D HN 0.119 nan 8.370 nan 0.000 0.423 210 F N 0.023 119.915 119.950 -0.096 0.000 2.432 210 F HA 0.448 4.974 4.527 -0.002 0.000 0.329 210 F C 1.844 177.539 175.800 -0.175 0.000 1.076 210 F CA -0.998 56.925 58.000 -0.128 0.000 1.018 210 F CB 0.897 39.846 39.000 -0.086 0.000 1.201 210 F HN -0.143 nan 8.300 nan 0.000 0.489 211 N N 0.924 119.555 118.700 -0.116 0.000 2.148 211 N HA -0.047 4.692 4.740 -0.002 0.000 0.186 211 N C -0.182 175.245 175.510 -0.138 0.000 1.031 211 N CA 1.121 54.029 53.050 -0.236 0.000 0.848 211 N CB 0.037 38.155 38.487 -0.615 0.000 1.005 211 N HN 0.454 nan 8.380 nan 0.000 0.427 212 K N 0.007 120.289 120.400 -0.196 0.000 2.588 212 K HA 0.403 4.722 4.320 -0.002 0.000 0.250 212 K C -1.956 174.625 176.600 -0.031 0.000 0.972 212 K CA -0.361 55.911 56.287 -0.025 0.000 0.821 212 K CB 1.417 33.959 32.500 0.071 0.000 1.249 212 K HN 0.008 nan 8.250 nan 0.000 0.442 213 I N 6.041 126.568 120.570 -0.071 0.000 2.499 213 I HA 0.470 4.639 4.170 -0.002 0.000 0.288 213 I C -1.500 174.581 176.117 -0.060 0.000 1.048 213 I CA -0.931 60.249 61.300 -0.201 0.000 1.062 213 I CB 1.116 38.710 38.000 -0.676 0.000 1.238 213 I HN 0.646 nan 8.210 nan 0.000 0.426 214 I N 7.783 128.357 120.570 0.006 0.000 2.354 214 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 214 I C -0.987 175.156 176.117 0.045 0.000 0.989 214 I CA -0.741 60.607 61.300 0.080 0.000 1.188 214 I CB 1.644 39.751 38.000 0.177 0.000 1.342 214 I HN 0.403 nan 8.210 nan 0.000 0.457 215 L N 7.665 128.920 121.223 0.054 0.000 2.309 215 L HA 0.611 4.950 4.340 -0.002 0.000 0.282 215 L C -0.155 176.774 176.870 0.098 0.000 1.036 215 L CA -0.521 54.352 54.840 0.054 0.000 0.806 215 L CB 1.707 43.790 42.059 0.040 0.000 1.220 215 L HN 0.394 nan 8.230 nan 0.000 0.429 216 V N 0.384 120.365 119.914 0.111 0.000 2.876 216 V HA 0.641 4.760 4.120 -0.002 0.000 0.312 216 V C -1.656 174.574 176.094 0.226 0.000 1.085 216 V CA -0.855 61.534 62.300 0.148 0.000 0.945 216 V CB 1.906 33.787 31.823 0.097 0.000 1.017 216 V HN 0.606 nan 8.190 nan 0.000 0.428 217 Y N 2.444 122.821 120.300 0.128 0.000 2.329 217 Y HA 0.835 5.385 4.550 -0.001 0.000 0.328 217 Y C 0.097 176.110 175.900 0.189 0.000 0.992 217 Y CA -0.395 57.796 58.100 0.152 0.000 1.151 217 Y CB 1.681 40.234 38.460 0.155 0.000 1.150 217 Y HN 1.168 nan 8.280 nan 0.000 0.450 218 G N 5.032 113.633 108.800 -0.332 0.000 2.416 218 G HA2 0.438 4.397 3.960 -0.002 0.000 0.329 218 G HA3 0.438 4.397 3.960 -0.002 0.000 0.329 218 G C -1.123 173.548 174.900 -0.382 0.000 1.173 218 G CA -0.876 44.077 45.100 -0.246 0.000 0.929 218 G HN 0.678 nan 8.290 nan 0.000 0.475 219 E N 2.209 122.289 120.200 -0.201 0.000 2.404 219 E HA 0.095 4.444 4.350 -0.002 0.000 0.261 219 E C -1.574 174.959 176.600 -0.111 0.000 1.074 219 E CA -1.370 54.951 56.400 -0.132 0.000 0.917 219 E CB 1.613 31.307 29.700 -0.011 0.000 0.965 219 E HN 0.309 nan 8.360 nan 0.000 0.433 220 P HA 0.077 nan 4.420 nan 0.000 0.257 220 P C -0.151 177.132 177.300 -0.028 0.000 1.325 220 P CA 0.189 63.265 63.100 -0.040 0.000 0.850 220 P CB 0.296 31.983 31.700 -0.022 0.000 1.324 221 G N 0.192 108.923 108.800 -0.115 0.000 2.525 221 G HA2 0.127 4.086 3.960 -0.002 0.000 0.234 221 G HA3 0.127 4.086 3.960 -0.002 0.000 0.234 221 G C -0.898 174.003 174.900 0.001 0.000 3.352 221 G CA -0.672 44.410 45.100 -0.030 0.000 0.863 221 G HN 0.137 nan 8.290 nan 0.000 0.529 222 I N 0.795 121.307 120.570 -0.096 0.000 2.769 222 I HA 0.352 4.521 4.170 -0.002 0.000 0.298 222 I C -0.571 175.585 176.117 0.065 0.000 1.128 222 I CA -1.230 60.087 61.300 0.028 0.000 1.031 222 I CB 2.456 40.480 38.000 0.039 0.000 1.235 222 I HN 0.339 nan 8.210 nan 0.000 0.423 223 D N 4.054 124.537 120.400 0.139 0.000 3.134 223 D HA 0.267 4.906 4.640 -0.002 0.000 0.248 223 D C -0.183 176.179 176.300 0.103 0.000 1.273 223 D CA 0.071 54.165 54.000 0.156 0.000 0.904 223 D CB 0.305 41.207 40.800 0.171 0.000 1.089 223 D HN 0.607 nan 8.370 nan 0.000 0.478 224 E N -1.208 119.044 120.200 0.088 0.000 2.415 224 E HA 0.266 4.615 4.350 -0.002 0.000 0.271 224 E C -1.045 175.602 176.600 0.078 0.000 1.094 224 E CA -1.072 55.369 56.400 0.068 0.000 0.881 224 E CB 1.522 31.258 29.700 0.060 0.000 1.581 224 E HN -0.125 nan 8.360 nan 0.000 0.460 225 V N 1.653 121.610 119.914 0.072 0.000 2.572 225 V HA 0.051 4.170 4.120 -0.002 0.000 0.291 225 V C 0.318 176.505 176.094 0.155 0.000 1.039 225 V CA 0.200 62.547 62.300 0.078 0.000 1.055 225 V CB 1.208 33.049 31.823 0.030 0.000 0.969 225 V HN 0.563 nan 8.190 nan 0.000 0.482 226 S N 7.469 123.213 115.700 0.074 0.000 2.516 226 S HA 0.199 4.668 4.470 -0.002 0.000 0.282 226 S C -0.957 173.656 174.600 0.022 0.000 1.286 226 S CA -0.893 57.324 58.200 0.028 0.000 1.066 226 S CB 0.780 63.959 63.200 -0.034 0.000 0.884 226 S HN 0.738 nan 8.310 nan 0.000 0.491 227 P HA 0.143 nan 4.420 nan 0.000 0.257 227 P C 1.029 178.247 177.300 -0.137 0.000 1.241 227 P CA 0.213 63.220 63.100 -0.154 0.000 0.816 227 P CB -0.074 31.308 31.700 -0.530 0.000 1.150 228 I N -5.103 115.393 120.570 -0.123 0.000 3.883 228 I HA 0.473 4.642 4.170 -0.002 0.000 0.305 228 I C 0.989 177.070 176.117 -0.060 0.000 1.247 228 I CA 0.179 61.420 61.300 -0.098 0.000 1.350 228 I CB 0.265 38.200 38.000 -0.108 0.000 1.194 228 I HN -0.143 nan 8.210 nan 0.000 0.441 229 G N 0.979 109.749 108.800 -0.051 0.000 3.319 229 G HA2 0.275 4.234 3.960 -0.002 0.000 0.158 229 G HA3 0.275 4.234 3.960 -0.002 0.000 0.158 229 G C -1.175 173.688 174.900 -0.061 0.000 1.205 229 G CA -0.460 44.614 45.100 -0.043 0.000 1.252 229 G HN 0.103 nan 8.290 nan 0.000 0.668 230 N N 0.733 119.386 118.700 -0.078 0.000 2.483 230 N HA 0.568 5.307 4.740 -0.002 0.000 0.269 230 N C -0.984 174.415 175.510 -0.186 0.000 1.209 230 N CA 0.413 53.347 53.050 -0.193 0.000 0.969 230 N CB 1.452 39.749 38.487 -0.317 0.000 1.173 230 N HN 0.269 nan 8.380 nan 0.000 0.475 231 T N 1.588 115.963 114.554 -0.298 0.000 2.890 231 T HA 0.391 4.740 4.350 -0.002 0.000 0.295 231 T C -0.658 173.882 174.700 -0.267 0.000 0.993 231 T CA -0.415 61.591 62.100 -0.156 0.000 0.979 231 T CB 0.127 68.945 68.868 -0.083 0.000 0.967 231 T HN 0.150 nan 8.240 nan 0.000 0.441 232 F N 3.620 123.624 119.950 0.090 0.000 2.411 232 F HA 0.595 5.121 4.527 -0.002 0.000 0.355 232 F C 0.421 176.284 175.800 0.106 0.000 1.117 232 F CA -0.776 57.291 58.000 0.110 0.000 1.139 232 F CB 1.056 40.157 39.000 0.168 0.000 1.120 232 F HN 0.274 nan 8.300 nan 0.000 0.493 233 M N 4.095 123.800 119.600 0.175 0.000 2.644 233 M HA 0.543 5.022 4.480 -0.002 0.000 0.304 233 M C -1.676 174.706 176.300 0.137 0.000 1.215 233 M CA -0.599 54.785 55.300 0.141 0.000 0.871 233 M CB 2.240 34.893 32.600 0.088 0.000 1.740 233 M HN 0.501 nan 8.290 nan 0.000 0.464 234 K N 4.361 124.836 120.400 0.124 0.000 2.507 234 K HA 0.537 4.856 4.320 -0.002 0.000 0.251 234 K C -1.629 175.039 176.600 0.113 0.000 0.943 234 K CA -0.490 55.860 56.287 0.104 0.000 0.794 234 K CB 2.298 34.844 32.500 0.078 0.000 1.188 234 K HN 0.683 nan 8.250 nan 0.000 0.428 235 I N 3.454 124.100 120.570 0.126 0.000 2.328 235 I HA 0.238 4.407 4.170 -0.002 0.000 0.287 235 I C -0.275 175.909 176.117 0.112 0.000 1.012 235 I CA -1.076 60.313 61.300 0.147 0.000 1.195 235 I CB 1.468 39.597 38.000 0.215 0.000 1.350 235 I HN 0.128 nan 8.210 nan 0.000 0.464 236 V N 5.825 125.800 119.914 0.102 0.000 2.472 236 V HA 0.645 4.764 4.120 -0.002 0.000 0.290 236 V C 0.152 176.332 176.094 0.143 0.000 1.037 236 V CA -0.138 62.240 62.300 0.131 0.000 0.908 236 V CB 1.618 33.522 31.823 0.135 0.000 0.985 236 V HN 0.953 nan 8.190 nan 0.000 0.454 237 S N 3.734 119.551 115.700 0.195 0.000 2.672 237 S HA 0.459 4.928 4.470 -0.002 0.000 0.271 237 S C 0.215 174.940 174.600 0.209 0.000 1.171 237 S CA -0.969 57.324 58.200 0.155 0.000 0.817 237 S CB 1.627 64.889 63.200 0.105 0.000 1.150 237 S HN 0.375 nan 8.310 nan 0.000 0.478 238 K N 0.922 121.396 120.400 0.122 0.000 2.281 238 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 238 K C 1.275 177.986 176.600 0.185 0.000 1.046 238 K CA 1.002 57.351 56.287 0.103 0.000 0.938 238 K CB -0.352 32.172 32.500 0.040 0.000 0.737 238 K HN 0.585 nan 8.250 nan 0.000 0.458 239 R N 0.483 121.083 120.500 0.167 0.000 2.356 239 R HA 0.179 4.518 4.340 -0.002 0.000 0.234 239 R C 0.775 177.153 176.300 0.129 0.000 0.929 239 R CA 0.386 56.567 56.100 0.136 0.000 1.084 239 R CB 0.274 30.624 30.300 0.084 0.000 1.105 239 R HN 0.197 nan 8.270 nan 0.000 0.515 240 G N 1.366 110.284 108.800 0.197 0.000 2.409 240 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.421 240 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.421 240 G C -1.087 173.761 174.900 -0.087 0.000 1.259 240 G CA -1.028 44.024 45.100 -0.080 0.000 1.011 240 G HN 0.091 nan 8.290 nan 0.000 0.497 241 I N 1.062 121.532 120.570 -0.167 0.000 2.418 241 I HA 0.408 4.577 4.170 -0.002 0.000 0.287 241 I C -0.140 175.964 176.117 -0.022 0.000 1.008 241 I CA -0.561 60.694 61.300 -0.074 0.000 1.104 241 I CB 1.844 39.770 38.000 -0.123 0.000 1.264 241 I HN 0.482 nan 8.210 nan 0.000 0.438 242 E N 5.256 125.476 120.200 0.032 0.000 2.191 242 E HA 0.394 4.743 4.350 -0.002 0.000 0.278 242 E C -1.031 175.605 176.600 0.061 0.000 0.972 242 E CA -0.773 55.655 56.400 0.047 0.000 0.804 242 E CB 1.663 31.409 29.700 0.077 0.000 1.110 242 E HN 0.463 nan 8.360 nan 0.000 0.394 243 E N 1.263 121.494 120.200 0.052 0.000 2.249 243 E HA 0.388 4.737 4.350 -0.002 0.000 0.280 243 E C -1.064 175.579 176.600 0.072 0.000 1.016 243 E CA -0.401 56.040 56.400 0.068 0.000 0.830 243 E CB 1.486 31.222 29.700 0.060 0.000 1.081 243 E HN 0.067 nan 8.360 nan 0.000 0.395 244 V N 2.944 122.910 119.914 0.085 0.000 2.777 244 V HA 0.330 4.449 4.120 -0.002 0.000 0.306 244 V C -0.585 175.523 176.094 0.024 0.000 1.112 244 V CA -0.937 61.403 62.300 0.067 0.000 0.917 244 V CB 2.033 33.923 31.823 0.112 0.000 1.018 244 V HN 0.539 nan 8.190 nan 0.000 0.426 245 K N 3.222 123.600 120.400 -0.037 0.000 2.208 245 K HA 0.908 5.227 4.320 -0.002 0.000 0.247 245 K C -1.811 174.681 176.600 -0.181 0.000 0.953 245 K CA -0.704 55.477 56.287 -0.176 0.000 0.837 245 K CB 2.108 34.496 32.500 -0.187 0.000 1.131 245 K HN 0.497 nan 8.250 nan 0.000 0.431 246 L N 2.112 123.170 121.223 -0.275 0.000 2.506 246 L HA 0.463 4.802 4.340 -0.002 0.000 0.257 246 L C -1.921 174.798 176.870 -0.252 0.000 0.964 246 L CA -0.336 54.346 54.840 -0.263 0.000 0.836 246 L CB 2.231 44.086 42.059 -0.340 0.000 1.384 246 L HN 0.792 nan 8.230 nan 0.000 0.410 247 N N 1.617 120.187 118.700 -0.218 0.000 2.269 247 N HA 0.382 5.121 4.740 -0.002 0.000 0.304 247 N C 0.516 175.976 175.510 -0.084 0.000 1.072 247 N CA -0.271 52.696 53.050 -0.140 0.000 0.802 247 N CB 2.290 40.706 38.487 -0.117 0.000 1.348 247 N HN 0.546 nan 8.380 nan 0.000 0.484 248 V N 2.605 122.535 119.914 0.027 0.000 2.439 248 V HA -0.265 3.854 4.120 -0.002 0.000 0.253 248 V C 1.793 177.950 176.094 0.105 0.000 1.074 248 V CA 2.969 65.374 62.300 0.176 0.000 1.076 248 V CB -1.012 30.863 31.823 0.086 0.000 0.664 248 V HN 0.987 nan 8.190 nan 0.000 0.461 249 T N -2.890 111.660 114.554 -0.007 0.000 2.881 249 T HA -0.197 4.152 4.350 -0.002 0.000 0.270 249 T C 1.571 176.221 174.700 -0.083 0.000 1.068 249 T CA 1.394 63.471 62.100 -0.038 0.000 1.131 249 T CB -0.635 68.206 68.868 -0.045 0.000 0.871 249 T HN 0.563 nan 8.240 nan 0.000 0.479 250 D N 1.247 121.552 120.400 -0.157 0.000 2.149 250 D HA -0.051 4.588 4.640 -0.002 0.000 0.198 250 D C 1.292 177.427 176.300 -0.274 0.000 0.990 250 D CA 0.844 54.698 54.000 -0.243 0.000 0.839 250 D CB -0.513 40.072 40.800 -0.357 0.000 0.948 250 D HN 0.464 nan 8.370 nan 0.000 0.460 251 F N 0.345 120.193 119.950 -0.169 0.000 2.773 251 F HA 0.154 4.681 4.527 -0.000 0.000 0.299 251 F C 1.853 177.394 175.800 -0.431 0.000 1.204 251 F CA 0.599 58.412 58.000 -0.312 0.000 1.454 251 F CB -0.451 38.281 39.000 -0.445 0.000 1.117 251 F HN -0.004 nan 8.300 nan 0.000 0.590 252 G N 1.102 109.831 108.800 -0.118 0.000 2.198 252 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 252 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 252 G C 0.039 174.873 174.900 -0.110 0.000 1.042 252 G CA 0.419 45.457 45.100 -0.103 0.000 0.791 252 G HN 0.412 nan 8.290 nan 0.000 0.502 253 I N -1.406 119.105 120.570 -0.098 0.000 3.145 253 I HA 0.651 4.820 4.170 -0.002 0.000 0.313 253 I C 0.337 176.444 176.117 -0.015 0.000 1.122 253 I CA -1.314 59.952 61.300 -0.057 0.000 0.987 253 I CB 1.971 39.930 38.000 -0.069 0.000 1.236 253 I HN -0.009 nan 8.210 nan 0.000 0.453 254 S N 2.088 117.794 115.700 0.009 0.000 2.554 254 S HA 0.384 4.853 4.470 -0.002 0.000 0.278 254 S C -2.405 172.205 174.600 0.015 0.000 1.242 254 S CA -0.938 57.270 58.200 0.014 0.000 1.051 254 S CB 0.667 63.883 63.200 0.028 0.000 0.986 254 S HN 0.345 nan 8.310 nan 0.000 0.502 255 P HA 0.067 nan 4.420 nan 0.000 0.262 255 P C -0.870 176.401 177.300 -0.050 0.000 1.182 255 P CA 0.045 63.127 63.100 -0.030 0.000 0.761 255 P CB 0.070 31.746 31.700 -0.041 0.000 0.795 256 I N 6.625 127.145 120.570 -0.082 0.000 2.395 256 I HA 0.208 4.377 4.170 -0.002 0.000 0.289 256 I C -1.756 174.217 176.117 -0.241 0.000 1.023 256 I CA -2.261 58.939 61.300 -0.166 0.000 1.350 256 I CB 0.102 38.014 38.000 -0.146 0.000 1.409 256 I HN 0.258 nan 8.210 nan 0.000 0.507 257 P HA 0.092 nan 4.420 nan 0.000 0.270 257 P C 1.142 178.298 177.300 -0.240 0.000 1.242 257 P CA 0.048 63.007 63.100 -0.236 0.000 0.768 257 P CB 0.907 32.469 31.700 -0.229 0.000 0.820 258 I N 2.992 123.442 120.570 -0.199 0.000 2.300 258 I HA -0.347 3.822 4.170 -0.002 0.000 0.252 258 I C 1.485 177.508 176.117 -0.155 0.000 1.119 258 I CA 1.724 62.905 61.300 -0.198 0.000 1.384 258 I CB 0.097 38.003 38.000 -0.157 0.000 1.062 258 I HN 0.277 nan 8.210 nan 0.000 0.426 259 E N 0.713 120.836 120.200 -0.129 0.000 2.160 259 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 259 E C 1.762 178.307 176.600 -0.093 0.000 0.991 259 E CA 1.127 57.470 56.400 -0.095 0.000 0.810 259 E CB -0.126 29.526 29.700 -0.080 0.000 0.742 259 E HN 0.322 nan 8.360 nan 0.000 0.466 260 K N -0.118 120.203 120.400 -0.132 0.000 2.525 260 K HA 0.115 4.434 4.320 -0.002 0.000 0.192 260 K C 1.070 177.631 176.600 -0.064 0.000 1.029 260 K CA 0.460 56.687 56.287 -0.100 0.000 1.029 260 K CB 0.278 32.674 32.500 -0.173 0.000 0.814 260 K HN 0.155 nan 8.250 nan 0.000 0.503 261 L N -0.346 120.821 121.223 -0.093 0.000 2.701 261 L HA 0.317 4.656 4.340 -0.002 0.000 0.238 261 L C 0.247 177.109 176.870 -0.014 0.000 1.106 261 L CA -0.207 54.600 54.840 -0.055 0.000 0.898 261 L CB 0.292 42.234 42.059 -0.194 0.000 1.188 261 L HN 0.007 nan 8.230 nan 0.000 0.508 262 I N 1.883 122.433 120.570 -0.033 0.000 2.441 262 I HA 0.155 4.324 4.170 -0.002 0.000 0.287 262 I C -0.018 176.094 176.117 -0.009 0.000 1.049 262 I CA -0.316 60.974 61.300 -0.016 0.000 1.381 262 I CB 1.347 39.330 38.000 -0.028 0.000 1.409 262 I HN -0.159 nan 8.210 nan 0.000 0.523 263 V N 2.852 122.765 119.914 -0.002 0.000 3.046 263 V HA 0.617 4.736 4.120 -0.002 0.000 0.316 263 V C -0.412 175.678 176.094 -0.007 0.000 1.104 263 V CA -0.694 61.602 62.300 -0.007 0.000 1.006 263 V CB 2.051 33.869 31.823 -0.008 0.000 1.058 263 V HN 0.739 nan 8.190 nan 0.000 0.440 264 N N 0.761 119.455 118.700 -0.009 0.000 2.536 264 N HA 0.414 5.153 4.740 -0.002 0.000 0.286 264 N C -0.706 174.799 175.510 -0.009 0.000 1.577 264 N CA 0.646 53.691 53.050 -0.008 0.000 0.883 264 N CB 0.601 39.083 38.487 -0.007 0.000 1.390 264 N HN 1.305 nan 8.380 nan 0.000 0.491 265 S N -2.228 113.465 115.700 -0.012 0.000 2.622 265 S HA 0.556 5.025 4.470 -0.002 0.000 0.275 265 S C 0.543 175.130 174.600 -0.021 0.000 1.112 265 S CA -0.170 58.022 58.200 -0.013 0.000 0.837 265 S CB 0.408 63.600 63.200 -0.013 0.000 1.082 265 S HN 0.015 nan 8.310 nan 0.000 0.456 266 A N 1.399 124.205 122.820 -0.023 0.000 1.873 266 A HA 0.017 4.337 4.320 -0.002 0.000 0.215 266 A C 1.923 179.481 177.584 -0.043 0.000 1.186 266 A CA 1.829 53.844 52.037 -0.036 0.000 0.616 266 A CB -1.223 17.756 19.000 -0.035 0.000 0.823 266 A HN 1.015 nan 8.150 nan 0.000 0.442 267 E N -0.229 119.951 120.200 -0.033 0.000 2.118 267 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 267 E C 1.146 177.721 176.600 -0.041 0.000 0.992 267 E CA 1.416 57.795 56.400 -0.035 0.000 0.804 267 E CB -0.134 29.551 29.700 -0.025 0.000 0.741 267 E HN 0.532 nan 8.360 nan 0.000 0.458 268 D N -0.218 120.161 120.400 -0.034 0.000 2.178 268 D HA -0.114 4.525 4.640 -0.002 0.000 0.202 268 D C 1.940 178.213 176.300 -0.045 0.000 0.974 268 D CA 0.872 54.852 54.000 -0.034 0.000 0.841 268 D CB -0.243 40.542 40.800 -0.024 0.000 0.953 268 D HN 0.077 nan 8.370 nan 0.000 0.478 269 S N -0.021 115.649 115.700 -0.050 0.000 2.383 269 S HA -0.078 4.391 4.470 -0.002 0.000 0.227 269 S C 2.015 176.556 174.600 -0.099 0.000 1.026 269 S CA 1.225 59.387 58.200 -0.063 0.000 0.981 269 S CB -0.029 63.136 63.200 -0.059 0.000 0.818 269 S HN 0.239 nan 8.310 nan 0.000 0.472 270 A N 1.594 124.355 122.820 -0.098 0.000 1.877 270 A HA 0.003 4.322 4.320 -0.002 0.000 0.216 270 A C 2.102 179.607 177.584 -0.131 0.000 1.186 270 A CA 1.495 53.459 52.037 -0.122 0.000 0.620 270 A CB -0.815 18.130 19.000 -0.092 0.000 0.822 270 A HN 0.609 nan 8.150 nan 0.000 0.443 271 I N -0.531 119.984 120.570 -0.092 0.000 2.208 271 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 271 I C 2.461 178.519 176.117 -0.099 0.000 1.097 271 I CA 1.628 62.879 61.300 -0.082 0.000 1.363 271 I CB -0.293 37.676 38.000 -0.052 0.000 1.051 271 I HN 0.314 nan 8.210 nan 0.000 0.413 272 K N 0.580 120.924 120.400 -0.094 0.000 2.148 272 K HA -0.101 4.218 4.320 -0.002 0.000 0.204 272 K C 2.063 178.568 176.600 -0.158 0.000 1.050 272 K CA 1.227 57.460 56.287 -0.090 0.000 0.942 272 K CB -0.052 32.416 32.500 -0.053 0.000 0.724 272 K HN 0.339 nan 8.250 nan 0.000 0.446 273 I N 0.413 120.834 120.570 -0.248 0.000 2.233 273 I HA -0.244 3.925 4.170 -0.002 0.000 0.243 273 I C 2.184 177.892 176.117 -0.682 0.000 1.093 273 I CA 0.905 61.922 61.300 -0.472 0.000 1.380 273 I CB -0.165 37.525 38.000 -0.516 0.000 1.067 273 I HN -0.096 nan 8.210 nan 0.000 0.413 274 V N 0.846 120.490 119.914 -0.451 0.000 2.343 274 V HA -0.264 3.855 4.120 -0.002 0.000 0.247 274 V C 2.552 178.575 176.094 -0.119 0.000 1.051 274 V CA 1.786 63.917 62.300 -0.281 0.000 1.036 274 V CB -0.758 30.987 31.823 -0.129 0.000 0.654 274 V HN 0.358 nan 8.190 nan 0.000 0.451 275 R N 0.011 120.448 120.500 -0.105 0.000 2.091 275 R HA -0.162 4.177 4.340 -0.002 0.000 0.238 275 R C 2.466 178.756 176.300 -0.016 0.000 1.136 275 R CA 1.530 57.605 56.100 -0.041 0.000 0.959 275 R CB -0.649 29.628 30.300 -0.038 0.000 0.856 275 R HN 0.546 nan 8.270 nan 0.000 0.437 276 A N 0.973 123.759 122.820 -0.055 0.000 1.865 276 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 276 A C 2.064 179.739 177.584 0.152 0.000 1.191 276 A CA 1.338 53.382 52.037 0.012 0.000 0.623 276 A CB -0.941 18.038 19.000 -0.035 0.000 0.826 276 A HN 0.311 nan 8.150 nan 0.000 0.444 277 F N -0.388 119.537 119.950 -0.041 0.000 2.161 277 F HA -0.162 4.363 4.527 -0.002 0.000 0.300 277 F C 1.970 177.748 175.800 -0.037 0.000 1.089 277 F CA 0.657 58.630 58.000 -0.046 0.000 1.282 277 F CB -0.225 38.744 39.000 -0.052 0.000 1.010 277 F HN 0.130 nan 8.300 nan 0.000 0.485 278 L N -0.240 121.082 121.223 0.165 0.000 2.610 278 L HA 0.052 4.391 4.340 -0.002 0.000 0.232 278 L C 1.708 178.606 176.870 0.047 0.000 1.149 278 L CA 0.741 55.629 54.840 0.080 0.000 0.872 278 L CB -0.720 41.369 42.059 0.050 0.000 0.992 278 L HN 0.418 nan 8.230 nan 0.000 0.447 279 G N 0.163 108.992 108.800 0.049 0.000 2.159 279 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.256 279 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.256 279 G C 0.865 175.769 174.900 0.007 0.000 0.977 279 G CA 0.409 45.522 45.100 0.022 0.000 0.652 279 G HN 0.404 nan 8.290 nan 0.000 0.531 280 K N -0.202 120.203 120.400 0.009 0.000 2.404 280 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 280 K C 0.120 176.716 176.600 -0.007 0.000 1.023 280 K CA 0.405 56.691 56.287 -0.001 0.000 1.094 280 K CB 0.465 32.965 32.500 -0.000 0.000 0.841 280 K HN 0.224 nan 8.250 nan 0.000 0.523 281 D N 0.669 121.065 120.400 -0.007 0.000 2.472 281 D HA 0.068 4.707 4.640 -0.002 0.000 0.248 281 D C -0.026 176.268 176.300 -0.011 0.000 1.271 281 D CA -0.012 53.986 54.000 -0.004 0.000 0.888 281 D CB 0.561 41.365 40.800 0.007 0.000 1.337 281 D HN -0.061 nan 8.370 nan 0.000 0.526 282 E N 0.237 120.396 120.200 -0.069 0.000 2.118 282 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 282 E C 1.323 177.878 176.600 -0.076 0.000 0.992 282 E CA 1.065 57.406 56.400 -0.099 0.000 0.804 282 E CB 0.176 29.772 29.700 -0.174 0.000 0.741 282 E HN 0.510 nan 8.360 nan 0.000 0.458 283 H N -0.336 118.751 119.070 0.028 0.000 2.353 283 H HA -0.069 4.485 4.556 -0.003 0.000 0.300 283 H C 2.288 177.653 175.328 0.061 0.000 1.090 283 H CA 1.202 57.267 56.048 0.027 0.000 1.327 283 H CB -0.286 29.474 29.762 -0.004 0.000 1.383 283 H HN 0.063 nan 8.280 nan 0.000 0.508 284 V N 1.122 121.142 119.914 0.178 0.000 2.307 284 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 284 V C 2.840 179.017 176.094 0.139 0.000 1.045 284 V CA 1.448 63.846 62.300 0.164 0.000 1.024 284 V CB -1.068 30.803 31.823 0.080 0.000 0.651 284 V HN 0.449 nan 8.190 nan 0.000 0.449 285 A N -0.165 122.706 122.820 0.085 0.000 1.948 285 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 285 A C 2.181 179.806 177.584 0.070 0.000 1.177 285 A CA 1.882 53.958 52.037 0.065 0.000 0.636 285 A CB -0.419 18.606 19.000 0.042 0.000 0.815 285 A HN 0.588 nan 8.150 nan 0.000 0.449 286 E N -1.042 119.230 120.200 0.120 0.000 2.072 286 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 286 E C 1.827 178.549 176.600 0.204 0.000 0.985 286 E CA 1.006 57.514 56.400 0.181 0.000 0.801 286 E CB -0.523 29.296 29.700 0.199 0.000 0.750 286 E HN 0.643 nan 8.360 nan 0.000 0.452 287 F N 1.878 121.834 119.950 0.010 0.000 2.171 287 F HA -0.120 4.405 4.527 -0.004 0.000 0.300 287 F C 2.129 177.896 175.800 -0.056 0.000 1.090 287 F CA 0.743 58.724 58.000 -0.032 0.000 1.293 287 F CB -0.468 38.520 39.000 -0.020 0.000 1.013 287 F HN -0.106 nan 8.300 nan 0.000 0.486 288 I N 0.208 120.765 120.570 -0.022 0.000 2.142 288 I HA -0.330 3.839 4.170 -0.002 0.000 0.240 288 I C 2.412 178.454 176.117 -0.126 0.000 1.078 288 I CA 1.375 62.596 61.300 -0.132 0.000 1.343 288 I CB -0.517 37.465 38.000 -0.031 0.000 1.046 288 I HN 0.020 nan 8.210 nan 0.000 0.405 289 K N 1.119 121.454 120.400 -0.110 0.000 2.057 289 K HA -0.166 4.153 4.320 -0.002 0.000 0.207 289 K C 2.087 178.574 176.600 -0.187 0.000 1.049 289 K CA 1.810 57.968 56.287 -0.214 0.000 0.931 289 K CB -0.445 31.771 32.500 -0.474 0.000 0.714 289 K HN 0.512 nan 8.250 nan 0.000 0.440 290 I N -1.068 119.381 120.570 -0.202 0.000 2.493 290 I HA -0.177 3.992 4.170 -0.002 0.000 0.254 290 I C 1.782 177.649 176.117 -0.417 0.000 1.160 290 I CA 1.307 62.194 61.300 -0.687 0.000 1.445 290 I CB -0.331 37.059 38.000 -1.016 0.000 1.086 290 I HN 0.052 nan 8.210 nan 0.000 0.433 291 N N 1.262 119.826 118.700 -0.227 0.000 2.207 291 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 291 N C 1.824 177.291 175.510 -0.072 0.000 1.020 291 N CA 1.902 54.864 53.050 -0.146 0.000 0.858 291 N CB -0.131 38.225 38.487 -0.217 0.000 0.991 291 N HN 0.392 nan 8.380 nan 0.000 0.427 292 T N 1.384 115.886 114.554 -0.086 0.000 2.833 292 T HA -0.054 4.295 4.350 -0.002 0.000 0.269 292 T C 1.991 176.707 174.700 0.027 0.000 1.054 292 T CA 1.113 63.185 62.100 -0.046 0.000 1.135 292 T CB -0.172 68.642 68.868 -0.091 0.000 0.869 292 T HN 0.294 nan 8.240 nan 0.000 0.466 293 A N 1.005 123.862 122.820 0.061 0.000 1.902 293 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 293 A C 2.554 180.372 177.584 0.390 0.000 1.181 293 A CA 1.449 53.638 52.037 0.253 0.000 0.623 293 A CB -0.920 18.315 19.000 0.391 0.000 0.818 293 A HN 0.381 nan 8.150 nan 0.000 0.443 294 V N -0.258 119.834 119.914 0.297 0.000 2.427 294 V HA -0.178 3.941 4.120 -0.002 0.000 0.248 294 V C 3.008 179.323 176.094 0.368 0.000 1.051 294 V CA 1.716 64.241 62.300 0.375 0.000 1.048 294 V CB -1.272 30.636 31.823 0.141 0.000 0.666 294 V HN 0.603 nan 8.190 nan 0.000 0.456 295 A N -0.067 122.880 122.820 0.212 0.000 1.902 295 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 295 A C 2.123 179.808 177.584 0.169 0.000 1.181 295 A CA 1.650 53.785 52.037 0.164 0.000 0.623 295 A CB -0.577 18.474 19.000 0.084 0.000 0.818 295 A HN 0.396 nan 8.150 nan 0.000 0.443 296 L N -1.793 119.530 121.223 0.166 0.000 2.127 296 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 296 L C 2.163 179.164 176.870 0.218 0.000 1.089 296 L CA 1.557 56.479 54.840 0.137 0.000 0.757 296 L CB -1.163 40.970 42.059 0.124 0.000 0.899 296 L HN 0.525 nan 8.230 nan 0.000 0.434 297 F N -0.154 119.910 119.950 0.189 0.000 2.259 297 F HA -0.064 4.461 4.527 -0.002 0.000 0.298 297 F C 2.269 178.158 175.800 0.148 0.000 1.088 297 F CA 0.955 59.056 58.000 0.168 0.000 1.358 297 F CB -0.250 38.892 39.000 0.237 0.000 1.040 297 F HN 0.060 nan 8.300 nan 0.000 0.505 298 A N 0.283 123.230 122.820 0.211 0.000 1.933 298 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 298 A C 2.158 179.809 177.584 0.112 0.000 1.175 298 A CA 1.524 53.653 52.037 0.153 0.000 0.628 298 A CB -1.073 18.059 19.000 0.221 0.000 0.814 298 A HN 0.446 nan 8.150 nan 0.000 0.444 299 L N -0.837 120.400 121.223 0.024 0.000 2.610 299 L HA -0.024 4.315 4.340 -0.002 0.000 0.232 299 L C -0.178 176.616 176.870 -0.127 0.000 1.149 299 L CA 0.248 55.002 54.840 -0.143 0.000 0.872 299 L CB -0.390 41.558 42.059 -0.184 0.000 0.992 299 L HN 0.339 nan 8.230 nan 0.000 0.447 300 D N 0.181 120.500 120.400 -0.136 0.000 2.723 300 D HA -0.176 4.463 4.640 -0.002 0.000 0.236 300 D C 1.013 177.272 176.300 -0.068 0.000 1.138 300 D CA 0.399 54.292 54.000 -0.179 0.000 0.676 300 D CB -0.397 40.319 40.800 -0.139 0.000 1.069 300 D HN 0.246 nan 8.370 nan 0.000 0.430 301 R N -0.672 119.831 120.500 0.004 0.000 2.290 301 R HA 0.146 4.485 4.340 -0.002 0.000 0.197 301 R C 0.975 177.372 176.300 0.162 0.000 0.913 301 R CA 0.490 56.647 56.100 0.096 0.000 1.040 301 R CB 0.537 30.930 30.300 0.156 0.000 0.992 301 R HN 0.359 nan 8.270 nan 0.000 0.500 302 V N -5.205 114.802 119.914 0.155 0.000 3.159 302 V HA 0.806 4.925 4.120 -0.002 0.000 0.308 302 V C 0.561 176.766 176.094 0.185 0.000 1.190 302 V CA -0.803 61.618 62.300 0.201 0.000 1.037 302 V CB 1.805 33.815 31.823 0.310 0.000 1.060 302 V HN -0.041 nan 8.190 nan 0.000 0.437 303 G N 0.375 109.286 108.800 0.185 0.000 3.324 303 G HA2 0.473 4.433 3.960 -0.002 0.000 0.251 303 G HA3 0.473 4.433 3.960 -0.002 0.000 0.251 303 G C -0.052 174.995 174.900 0.245 0.000 1.072 303 G CA 0.781 46.004 45.100 0.205 0.000 0.787 303 G HN 1.103 nan 8.290 nan 0.000 0.537 304 D N -1.384 119.126 120.400 0.184 0.000 2.648 304 D HA 0.132 4.771 4.640 -0.002 0.000 0.244 304 D C -0.038 176.238 176.300 -0.040 0.000 1.244 304 D CA -0.706 53.233 54.000 -0.103 0.000 0.772 304 D CB 0.356 41.130 40.800 -0.043 0.000 1.379 304 D HN -0.069 nan 8.370 nan 0.000 0.428 305 F N 0.797 120.692 119.950 -0.092 0.000 2.186 305 F HA 0.006 4.533 4.527 -0.001 0.000 0.299 305 F C 2.696 178.609 175.800 0.188 0.000 1.090 305 F CA 0.279 58.286 58.000 0.011 0.000 1.307 305 F CB 0.117 38.960 39.000 -0.262 0.000 1.019 305 F HN 0.093 nan 8.300 nan 0.000 0.489 306 R N 0.542 121.196 120.500 0.256 0.000 2.081 306 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 306 R C 2.141 178.632 176.300 0.318 0.000 1.131 306 R CA 1.490 57.749 56.100 0.265 0.000 0.960 306 R CB -0.550 29.822 30.300 0.121 0.000 0.856 306 R HN 0.373 nan 8.270 nan 0.000 0.436 307 E N -0.492 119.854 120.200 0.244 0.000 2.058 307 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 307 E C 1.910 178.705 176.600 0.325 0.000 0.997 307 E CA 1.356 57.898 56.400 0.237 0.000 0.801 307 E CB -0.227 29.583 29.700 0.184 0.000 0.746 307 E HN 0.428 nan 8.360 nan 0.000 0.450 308 G N -0.151 108.876 108.800 0.378 0.000 2.442 308 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.219 308 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.219 308 G C 1.363 176.471 174.900 0.346 0.000 1.141 308 G CA 0.989 46.329 45.100 0.398 0.000 0.763 308 G HN 0.378 nan 8.290 nan 0.000 0.554 309 Y N 1.295 121.771 120.300 0.294 0.000 2.163 309 Y HA -0.053 4.496 4.550 -0.002 0.000 0.288 309 Y C 2.816 178.800 175.900 0.141 0.000 1.136 309 Y CA 2.104 60.327 58.100 0.204 0.000 1.147 309 Y CB -0.045 38.589 38.460 0.290 0.000 0.987 309 Y HN 0.348 nan 8.280 nan 0.000 0.509 310 E N -1.254 119.100 120.200 0.258 0.000 2.110 310 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 310 E C 1.879 178.541 176.600 0.103 0.000 0.988 310 E CA 1.168 57.643 56.400 0.125 0.000 0.804 310 E CB -0.449 29.361 29.700 0.183 0.000 0.745 310 E HN 0.481 nan 8.360 nan 0.000 0.458 311 Y N 1.307 121.658 120.300 0.086 0.000 2.181 311 Y HA -0.117 4.432 4.550 -0.002 0.000 0.288 311 Y C 2.203 178.124 175.900 0.035 0.000 1.146 311 Y CA 1.036 59.226 58.100 0.151 0.000 1.164 311 Y CB -0.746 37.792 38.460 0.131 0.000 0.982 311 Y HN -0.025 nan 8.280 nan 0.000 0.515 312 A N -0.325 122.524 122.820 0.048 0.000 2.019 312 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 312 A C 2.168 179.640 177.584 -0.187 0.000 1.164 312 A CA 1.731 53.682 52.037 -0.143 0.000 0.644 312 A CB -0.832 18.043 19.000 -0.209 0.000 0.805 312 A HN 0.573 nan 8.150 nan 0.000 0.449 313 D N -1.366 118.882 120.400 -0.254 0.000 2.183 313 D HA -0.157 4.482 4.640 -0.002 0.000 0.203 313 D C 1.470 177.643 176.300 -0.212 0.000 0.969 313 D CA 0.937 54.764 54.000 -0.289 0.000 0.842 313 D CB -0.127 40.461 40.800 -0.354 0.000 0.957 313 D HN 0.606 nan 8.370 nan 0.000 0.484 314 H N 0.511 119.590 119.070 0.015 0.000 2.363 314 H HA -0.013 4.542 4.556 -0.002 0.000 0.301 314 H C 2.503 177.826 175.328 -0.009 0.000 1.074 314 H CA 0.531 56.600 56.048 0.036 0.000 1.354 314 H CB -0.168 29.667 29.762 0.122 0.000 1.397 314 H HN 0.230 nan 8.280 nan 0.000 0.516 315 L N 0.300 121.572 121.223 0.081 0.000 2.046 315 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 315 L C 2.688 179.467 176.870 -0.151 0.000 1.077 315 L CA 0.941 55.745 54.840 -0.059 0.000 0.747 315 L CB -0.388 41.578 42.059 -0.155 0.000 0.896 315 L HN 0.162 nan 8.230 nan 0.000 0.432 316 I N 0.065 120.538 120.570 -0.161 0.000 2.361 316 I HA -0.286 3.883 4.170 -0.002 0.000 0.251 316 I C 2.242 178.227 176.117 -0.219 0.000 1.133 316 I CA 1.364 62.531 61.300 -0.222 0.000 1.413 316 I CB 0.015 37.949 38.000 -0.110 0.000 1.073 316 I HN 0.322 nan 8.210 nan 0.000 0.424 317 E N 0.336 120.464 120.200 -0.119 0.000 2.409 317 E HA -0.212 4.137 4.350 -0.002 0.000 0.198 317 E C 1.235 177.771 176.600 -0.106 0.000 1.024 317 E CA 0.779 57.130 56.400 -0.080 0.000 0.861 317 E CB 0.122 29.808 29.700 -0.023 0.000 0.788 317 E HN 0.512 nan 8.360 nan 0.000 0.521 318 K N -0.751 119.558 120.400 -0.152 0.000 2.413 318 K HA 0.200 4.520 4.320 -0.002 0.000 0.204 318 K C 1.462 177.913 176.600 -0.249 0.000 1.041 318 K CA -0.087 56.110 56.287 -0.149 0.000 1.082 318 K CB 1.000 33.445 32.500 -0.092 0.000 0.871 318 K HN -0.141 nan 8.250 nan 0.000 0.535 319 S N 1.174 116.602 115.700 -0.454 0.000 2.414 319 S HA -0.061 4.408 4.470 -0.002 0.000 0.227 319 S C 1.609 175.854 174.600 -0.591 0.000 1.022 319 S CA 0.559 58.329 58.200 -0.716 0.000 0.958 319 S CB -0.022 62.329 63.200 -1.414 0.000 0.797 319 S HN 0.195 nan 8.310 nan 0.000 0.493 320 L N 2.629 123.621 121.223 -0.385 0.000 2.017 320 L HA -0.091 4.248 4.340 -0.002 0.000 0.208 320 L C 1.560 178.403 176.870 -0.044 0.000 1.073 320 L CA 1.894 56.719 54.840 -0.025 0.000 0.745 320 L CB -0.840 41.263 42.059 0.073 0.000 0.894 320 L HN 0.100 nan 8.230 nan 0.000 0.432 321 D N -0.451 119.903 120.400 -0.077 0.000 2.117 321 D HA -0.215 4.424 4.640 -0.002 0.000 0.197 321 D C 2.105 178.368 176.300 -0.062 0.000 0.987 321 D CA 1.231 55.199 54.000 -0.053 0.000 0.829 321 D CB 0.018 40.788 40.800 -0.051 0.000 0.961 321 D HN 0.207 nan 8.370 nan 0.000 0.460 322 K N 1.031 121.369 120.400 -0.104 0.000 2.057 322 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 322 K C 2.004 178.546 176.600 -0.096 0.000 1.049 322 K CA 0.567 56.793 56.287 -0.102 0.000 0.931 322 K CB -0.706 31.707 32.500 -0.146 0.000 0.714 322 K HN 0.045 nan 8.250 nan 0.000 0.440 323 L N 1.647 122.810 121.223 -0.099 0.000 2.042 323 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 323 L C 1.998 178.853 176.870 -0.025 0.000 1.076 323 L CA 1.988 56.788 54.840 -0.067 0.000 0.749 323 L CB -1.088 40.995 42.059 0.039 0.000 0.893 323 L HN 0.437 nan 8.230 nan 0.000 0.432 324 N N 0.088 118.782 118.700 -0.010 0.000 2.120 324 N HA -0.266 4.473 4.740 -0.002 0.000 0.188 324 N C 1.802 177.314 175.510 0.005 0.000 1.024 324 N CA 1.688 54.740 53.050 0.003 0.000 0.852 324 N CB -0.006 38.482 38.487 0.002 0.000 1.003 324 N HN 0.772 nan 8.380 nan 0.000 0.424 325 E N 0.621 120.819 120.200 -0.004 0.000 2.051 325 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 325 E C 2.246 178.863 176.600 0.029 0.000 0.991 325 E CA 1.154 57.559 56.400 0.008 0.000 0.799 325 E CB -0.516 29.186 29.700 0.003 0.000 0.748 325 E HN 0.383 nan 8.360 nan 0.000 0.449 326 I N 1.025 121.612 120.570 0.028 0.000 2.127 326 I HA -0.285 3.884 4.170 -0.002 0.000 0.241 326 I C 2.674 178.868 176.117 0.129 0.000 1.075 326 I CA 1.400 62.752 61.300 0.087 0.000 1.334 326 I CB -0.313 37.688 38.000 0.002 0.000 1.040 326 I HN 0.189 nan 8.210 nan 0.000 0.405 327 I N 0.607 121.239 120.570 0.104 0.000 2.226 327 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 327 I C 2.802 178.932 176.117 0.023 0.000 1.100 327 I CA 1.678 63.033 61.300 0.091 0.000 1.374 327 I CB -0.393 37.656 38.000 0.082 0.000 1.057 327 I HN 0.359 nan 8.210 nan 0.000 0.413 328 S N 0.676 116.389 115.700 0.021 0.000 2.400 328 S HA -0.254 4.215 4.470 -0.002 0.000 0.232 328 S C 1.943 176.544 174.600 0.001 0.000 1.025 328 S CA 1.317 59.522 58.200 0.008 0.000 0.993 328 S CB -0.442 62.764 63.200 0.010 0.000 0.808 328 S HN 0.385 nan 8.310 nan 0.000 0.478 329 M N 1.186 120.793 119.600 0.012 0.000 2.514 329 M HA 0.315 4.794 4.480 -0.002 0.000 0.258 329 M C 0.158 176.443 176.300 -0.025 0.000 1.119 329 M CA 0.540 55.845 55.300 0.008 0.000 1.111 329 M CB 0.003 32.625 32.600 0.037 0.000 1.390 329 M HN 0.439 nan 8.290 nan 0.000 0.475 330 N N 0.393 119.050 118.700 -0.071 0.000 2.827 330 N HA 0.495 5.234 4.740 -0.002 0.000 0.240 330 N C -0.767 174.576 175.510 -0.279 0.000 1.352 330 N CA 0.456 53.391 53.050 -0.192 0.000 0.760 330 N CB 0.659 38.978 38.487 -0.282 0.000 1.426 330 N HN 0.304 nan 8.380 nan 0.000 0.561 331 G N 1.128 109.838 108.800 -0.151 0.000 2.320 331 G HA2 0.110 4.069 3.960 -0.002 0.000 0.274 331 G HA3 0.110 4.069 3.960 -0.002 0.000 0.274 331 G C -2.149 172.726 174.900 -0.042 0.000 1.324 331 G CA -0.803 44.234 45.100 -0.105 0.000 0.957 331 G HN 0.365 nan 8.290 nan 0.000 0.481 332 D N 0.214 120.604 120.400 -0.016 0.000 2.462 332 D HA 0.477 5.116 4.640 -0.002 0.000 0.245 332 D C 1.678 177.980 176.300 0.003 0.000 1.122 332 D CA 0.172 54.169 54.000 -0.006 0.000 0.864 332 D CB 1.406 42.204 40.800 -0.003 0.000 1.098 332 D HN 0.985 nan 8.370 nan 0.000 0.541 333 V N 1.874 121.790 119.914 0.003 0.000 2.970 333 V HA -0.089 4.030 4.120 -0.002 0.000 0.260 333 V C 1.909 178.006 176.094 0.005 0.000 1.100 333 V CA 1.868 64.172 62.300 0.007 0.000 1.122 333 V CB -1.392 30.435 31.823 0.007 0.000 0.721 333 V HN 0.642 nan 8.190 nan 0.000 0.483 334 T N -1.432 113.124 114.554 0.003 0.000 2.821 334 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 334 T C 1.839 176.540 174.700 0.002 0.000 1.046 334 T CA 1.534 63.635 62.100 0.002 0.000 1.139 334 T CB -0.480 68.389 68.868 0.001 0.000 0.871 334 T HN 0.534 nan 8.240 nan 0.000 0.454 335 K N 0.462 120.864 120.400 0.003 0.000 2.148 335 K HA 0.077 4.396 4.320 -0.002 0.000 0.204 335 K C 2.189 178.789 176.600 0.000 0.000 1.050 335 K CA 0.962 57.250 56.287 0.002 0.000 0.942 335 K CB -0.374 32.129 32.500 0.004 0.000 0.724 335 K HN 0.241 nan 8.250 nan 0.000 0.446 336 L N 1.650 122.876 121.223 0.004 0.000 2.093 336 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 336 L C 2.017 178.889 176.870 0.003 0.000 1.085 336 L CA 1.845 56.687 54.840 0.004 0.000 0.755 336 L CB -0.300 41.766 42.059 0.012 0.000 0.904 336 L HN -0.144 nan 8.230 nan 0.000 0.435 337 K N -0.855 119.548 120.400 0.004 0.000 2.148 337 K HA -0.061 4.258 4.320 -0.002 0.000 0.204 337 K C 1.979 178.579 176.600 0.000 0.000 1.050 337 K CA 1.707 57.996 56.287 0.003 0.000 0.942 337 K CB -0.601 31.901 32.500 0.003 0.000 0.724 337 K HN 0.378 nan 8.250 nan 0.000 0.446 338 T N 1.291 115.844 114.554 -0.002 0.000 2.708 338 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 338 T C 1.559 176.254 174.700 -0.008 0.000 1.037 338 T CA 1.213 63.311 62.100 -0.004 0.000 1.146 338 T CB -0.093 68.773 68.868 -0.004 0.000 0.865 338 T HN 0.049 nan 8.240 nan 0.000 0.435 339 I N 1.225 121.789 120.570 -0.011 0.000 2.361 339 I HA -0.073 4.096 4.170 -0.002 0.000 0.251 339 I C 2.411 178.517 176.117 -0.018 0.000 1.133 339 I CA 0.962 62.251 61.300 -0.019 0.000 1.413 339 I CB -1.270 36.712 38.000 -0.029 0.000 1.073 339 I HN 0.125 nan 8.210 nan 0.000 0.424 340 V N 0.974 120.883 119.914 -0.009 0.000 2.759 340 V HA -0.125 3.994 4.120 -0.002 0.000 0.256 340 V C 1.423 177.515 176.094 -0.003 0.000 1.080 340 V CA 0.514 62.813 62.300 -0.002 0.000 1.101 340 V CB -0.456 31.372 31.823 0.008 0.000 0.698 340 V HN 0.128 nan 8.190 nan 0.000 0.477 341 V N 3.075 122.987 119.914 -0.005 0.000 2.220 341 V HA 0.031 4.150 4.120 -0.002 0.000 0.236 341 V C 1.461 177.553 176.094 -0.004 0.000 1.314 341 V CA 1.066 63.364 62.300 -0.003 0.000 1.349 341 V CB -1.025 30.796 31.823 -0.003 0.000 1.428 341 V HN 0.716 nan 8.190 nan 0.000 0.495 342 K N 1.484 121.882 120.400 -0.003 0.000 3.483 342 K HA -0.218 4.101 4.320 -0.002 0.000 0.288 342 K C 0.648 177.244 176.600 -0.006 0.000 0.894 342 K CA 1.735 58.021 56.287 -0.003 0.000 1.245 342 K CB -1.174 31.324 32.500 -0.003 0.000 1.368 342 K HN 0.799 nan 8.250 nan 0.000 0.477 343 S N 0.000 115.694 115.700 -0.010 0.000 2.498 343 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 343 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 343 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 343 S HN 0.000 nan 8.310 nan 0.000 0.517