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 1h86_1_C DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.343 177.300 0.071 0.000 1.155 5 P CA 0.000 63.155 63.100 0.091 0.000 0.800 5 P CB 0.000 31.813 31.700 0.188 0.000 0.726 6 R N 0.812 121.358 120.500 0.076 0.000 2.368 6 R HA 0.676 5.016 4.340 0.001 0.000 0.302 6 R C -1.173 175.175 176.300 0.080 0.000 1.002 6 R CA -0.518 55.613 56.100 0.052 0.000 0.929 6 R CB 1.029 31.351 30.300 0.037 0.000 1.073 6 R HN 0.248 nan 8.270 nan 0.000 0.464 7 V N 6.530 126.469 119.914 0.041 0.000 2.531 7 V HA 0.381 4.501 4.120 0.001 0.000 0.301 7 V C -0.052 176.037 176.094 -0.007 0.000 1.034 7 V CA -0.742 61.581 62.300 0.038 0.000 0.865 7 V CB 1.834 33.641 31.823 -0.027 0.000 0.995 7 V HN 0.739 nan 8.190 nan 0.000 0.424 8 I N 4.682 125.247 120.570 -0.009 0.000 2.331 8 I HA 0.387 4.557 4.170 0.001 0.000 0.292 8 I C -0.457 175.621 176.117 -0.065 0.000 0.998 8 I CA -0.565 60.701 61.300 -0.055 0.000 1.267 8 I CB 1.784 39.749 38.000 -0.058 0.000 1.386 8 I HN 0.286 nan 8.210 nan 0.000 0.476 9 V N 7.574 127.438 119.914 -0.084 0.000 2.347 9 V HA 0.243 4.364 4.120 0.001 0.000 0.280 9 V C 0.079 176.115 176.094 -0.096 0.000 1.021 9 V CA -0.700 61.552 62.300 -0.080 0.000 0.847 9 V CB 1.599 33.382 31.823 -0.067 0.000 0.990 9 V HN 0.361 nan 8.190 nan 0.000 0.444 10 V N 4.825 124.686 119.914 -0.089 0.000 2.385 10 V HA 0.796 4.917 4.120 0.001 0.000 0.269 10 V C 0.739 176.782 176.094 -0.084 0.000 1.043 10 V CA 0.557 62.796 62.300 -0.101 0.000 0.906 10 V CB 0.500 32.270 31.823 -0.089 0.000 0.995 10 V HN 1.296 nan 8.190 nan 0.000 0.467 11 G N 4.292 113.025 108.800 -0.112 0.000 2.895 11 G HA2 0.266 4.227 3.960 0.001 0.000 0.686 11 G HA3 0.266 4.227 3.960 0.001 0.000 0.686 11 G C -0.166 174.689 174.900 -0.075 0.000 1.108 11 G CA -0.290 44.747 45.100 -0.105 0.000 0.761 11 G HN 1.562 nan 8.290 nan 0.000 0.611 12 A N 1.637 124.408 122.820 -0.083 0.000 2.965 12 A HA 0.794 5.114 4.320 0.001 0.000 0.304 12 A C 1.295 178.862 177.584 -0.028 0.000 1.214 12 A CA 1.099 53.098 52.037 -0.063 0.000 0.977 12 A CB -0.216 18.724 19.000 -0.099 0.000 1.127 12 A HN 2.157 nan 8.150 nan 0.000 0.572 13 G N -1.097 107.714 108.800 0.017 0.000 2.510 13 G HA2 0.375 4.336 3.960 0.001 0.000 0.280 13 G HA3 0.375 4.336 3.960 0.001 0.000 0.280 13 G C 0.916 175.849 174.900 0.055 0.000 1.386 13 G CA 0.150 45.290 45.100 0.067 0.000 1.047 13 G HN 0.287 nan 8.290 nan 0.000 0.527 14 M N 0.623 120.267 119.600 0.073 0.000 2.065 14 M HA -0.150 4.330 4.480 0.001 0.000 0.259 14 M C 2.687 179.040 176.300 0.088 0.000 1.069 14 M CA 2.803 58.156 55.300 0.089 0.000 1.110 14 M CB -0.766 31.890 32.600 0.093 0.000 1.328 14 M HN 0.553 nan 8.290 nan 0.000 0.405 15 S N -0.894 114.847 115.700 0.069 0.000 2.383 15 S HA 0.012 4.482 4.470 0.001 0.000 0.227 15 S C 2.190 176.794 174.600 0.007 0.000 1.026 15 S CA 1.005 59.224 58.200 0.032 0.000 0.981 15 S CB -1.755 61.459 63.200 0.023 0.000 0.818 15 S HN 0.608 nan 8.310 nan 0.000 0.472 16 G N 2.209 111.018 108.800 0.016 0.000 2.421 16 G HA2 -0.055 3.905 3.960 0.001 0.000 0.216 16 G HA3 -0.055 3.905 3.960 0.001 0.000 0.216 16 G C 1.389 176.295 174.900 0.010 0.000 1.171 16 G CA 0.944 46.042 45.100 -0.004 0.000 0.775 16 G HN 0.459 nan 8.290 nan 0.000 0.543 17 I N 1.193 121.787 120.570 0.040 0.000 2.252 17 I HA -0.092 4.078 4.170 0.001 0.000 0.245 17 I C 2.916 179.091 176.117 0.097 0.000 1.102 17 I CA 1.424 62.786 61.300 0.103 0.000 1.385 17 I CB -0.959 37.091 38.000 0.083 0.000 1.064 17 I HN 0.254 nan 8.210 nan 0.000 0.414 18 S N 0.666 116.394 115.700 0.046 0.000 2.368 18 S HA -0.117 4.353 4.470 0.001 0.000 0.225 18 S C 2.223 176.739 174.600 -0.139 0.000 1.030 18 S CA 1.454 59.632 58.200 -0.038 0.000 0.999 18 S CB -0.075 63.075 63.200 -0.083 0.000 0.844 18 S HN 0.458 nan 8.310 nan 0.000 0.459 19 A N 1.344 124.094 122.820 -0.117 0.000 1.873 19 A HA 0.273 4.593 4.320 0.001 0.000 0.215 19 A C 2.475 179.946 177.584 -0.188 0.000 1.186 19 A CA 1.712 53.659 52.037 -0.150 0.000 0.616 19 A CB -1.417 17.515 19.000 -0.114 0.000 0.823 19 A HN 0.756 nan 8.150 nan 0.000 0.442 20 A N -0.179 122.548 122.820 -0.154 0.000 1.978 20 A HA -0.192 4.129 4.320 0.001 0.000 0.220 20 A C 2.112 179.360 177.584 -0.560 0.000 1.170 20 A CA 2.102 54.015 52.037 -0.206 0.000 0.636 20 A CB -0.433 18.569 19.000 0.002 0.000 0.810 20 A HN 0.590 nan 8.150 nan 0.000 0.448 21 K N -0.687 119.320 120.400 -0.655 0.000 2.025 21 K HA -0.176 4.144 4.320 0.001 0.000 0.207 21 K C 2.281 178.580 176.600 -0.502 0.000 1.049 21 K CA 1.474 57.185 56.287 -0.960 0.000 0.933 21 K CB -0.152 32.080 32.500 -0.447 0.000 0.714 21 K HN 0.273 nan 8.250 nan 0.000 0.438 22 R N 1.105 121.412 120.500 -0.321 0.000 2.096 22 R HA -0.037 4.303 4.340 0.001 0.000 0.235 22 R C 2.037 178.202 176.300 -0.225 0.000 1.127 22 R CA 1.336 57.297 56.100 -0.233 0.000 0.968 22 R CB -0.568 29.612 30.300 -0.200 0.000 0.861 22 R HN 0.274 nan 8.270 nan 0.000 0.440 23 L N -0.459 120.614 121.223 -0.249 0.000 1.994 23 L HA -0.165 4.175 4.340 0.001 0.000 0.208 23 L C 2.501 179.251 176.870 -0.199 0.000 1.071 23 L CA 1.807 56.518 54.840 -0.215 0.000 0.745 23 L CB -0.793 41.142 42.059 -0.206 0.000 0.892 23 L HN 0.301 nan 8.230 nan 0.000 0.431 24 S N -0.154 115.388 115.700 -0.263 0.000 2.374 24 S HA -0.241 4.229 4.470 0.001 0.000 0.227 24 S C 1.796 176.305 174.600 -0.153 0.000 1.037 24 S CA 1.733 59.808 58.200 -0.208 0.000 1.024 24 S CB -0.208 62.802 63.200 -0.317 0.000 0.861 24 S HN 0.456 nan 8.310 nan 0.000 0.456 25 E N 0.451 120.544 120.200 -0.179 0.000 2.268 25 E HA -0.015 4.336 4.350 0.001 0.000 0.195 25 E C 1.842 178.386 176.600 -0.092 0.000 0.995 25 E CA 0.833 57.164 56.400 -0.116 0.000 0.836 25 E CB -0.171 29.461 29.700 -0.114 0.000 0.763 25 E HN 0.605 nan 8.360 nan 0.000 0.491 26 A N 0.182 122.938 122.820 -0.106 0.000 2.251 26 A HA 0.336 4.656 4.320 0.001 0.000 0.209 26 A C 1.644 179.183 177.584 -0.075 0.000 1.187 26 A CA 0.646 52.630 52.037 -0.089 0.000 0.823 26 A CB -0.086 18.850 19.000 -0.107 0.000 0.846 26 A HN 0.307 nan 8.150 nan 0.000 0.486 27 G N -0.854 107.902 108.800 -0.073 0.000 2.175 27 G HA2 -0.202 3.758 3.960 0.001 0.000 0.244 27 G HA3 -0.202 3.758 3.960 0.001 0.000 0.244 27 G C 0.108 174.975 174.900 -0.055 0.000 0.982 27 G CA 0.107 45.175 45.100 -0.053 0.000 0.641 27 G HN 0.450 nan 8.290 nan 0.000 0.527 28 I N 2.790 123.313 120.570 -0.079 0.000 2.260 28 I HA 0.310 4.481 4.170 0.001 0.000 0.297 28 I C 1.657 177.735 176.117 -0.066 0.000 1.143 28 I CA 0.678 61.933 61.300 -0.075 0.000 1.271 28 I CB 0.951 38.887 38.000 -0.108 0.000 1.461 28 I HN 0.256 nan 8.210 nan 0.000 0.530 29 T N -0.829 113.703 114.554 -0.036 0.000 3.054 29 T HA 0.064 4.414 4.350 0.001 0.000 0.255 29 T C 0.655 175.352 174.700 -0.004 0.000 1.035 29 T CA -0.292 61.797 62.100 -0.017 0.000 0.941 29 T CB -0.055 68.811 68.868 -0.002 0.000 1.026 29 T HN 0.334 nan 8.240 nan 0.000 0.533 30 D N 2.008 122.404 120.400 -0.007 0.000 2.558 30 D HA 0.310 4.950 4.640 0.001 0.000 0.221 30 D C -0.388 175.911 176.300 -0.002 0.000 1.143 30 D CA -0.366 53.636 54.000 0.003 0.000 1.010 30 D CB -0.567 40.239 40.800 0.009 0.000 1.068 30 D HN 0.469 nan 8.370 nan 0.000 0.511 31 L N 2.145 123.366 121.223 -0.003 0.000 2.330 31 L HA 0.577 4.918 4.340 0.001 0.000 0.271 31 L C -0.591 176.265 176.870 -0.024 0.000 1.013 31 L CA -1.330 53.502 54.840 -0.014 0.000 0.816 31 L CB 1.981 44.037 42.059 -0.005 0.000 1.287 31 L HN 0.124 nan 8.230 nan 0.000 0.435 32 L N 3.264 124.455 121.223 -0.053 0.000 2.504 32 L HA 0.527 4.867 4.340 0.001 0.000 0.265 32 L C -1.049 175.746 176.870 -0.125 0.000 0.975 32 L CA 0.022 54.802 54.840 -0.100 0.000 0.864 32 L CB 1.312 43.284 42.059 -0.144 0.000 1.212 32 L HN 0.380 nan 8.230 nan 0.000 0.416 33 I N 6.089 126.594 120.570 -0.108 0.000 2.301 33 I HA 0.301 4.472 4.170 0.001 0.000 0.292 33 I C -0.495 175.526 176.117 -0.159 0.000 1.046 33 I CA -0.289 60.944 61.300 -0.112 0.000 1.282 33 I CB 0.800 38.759 38.000 -0.068 0.000 1.409 33 I HN 0.442 nan 8.210 nan 0.000 0.484 34 L N 6.462 127.573 121.223 -0.188 0.000 2.265 34 L HA 0.435 4.776 4.340 0.001 0.000 0.289 34 L C -0.115 176.640 176.870 -0.192 0.000 1.033 34 L CA -0.450 54.259 54.840 -0.218 0.000 0.814 34 L CB 1.234 43.134 42.059 -0.265 0.000 1.203 34 L HN 0.545 nan 8.230 nan 0.000 0.423 35 E N 2.522 122.605 120.200 -0.196 0.000 2.176 35 E HA 0.490 4.840 4.350 0.001 0.000 0.267 35 E C 0.351 176.767 176.600 -0.307 0.000 0.893 35 E CA -0.299 55.960 56.400 -0.234 0.000 0.761 35 E CB 2.037 31.614 29.700 -0.205 0.000 1.133 35 E HN 0.571 nan 8.360 nan 0.000 0.409 36 A N 3.622 126.167 122.820 -0.458 0.000 1.883 36 A HA -0.065 4.255 4.320 0.001 0.000 0.217 36 A C 1.412 178.625 177.584 -0.619 0.000 1.186 36 A CA 1.936 53.541 52.037 -0.719 0.000 0.624 36 A CB -1.199 16.916 19.000 -1.475 0.000 0.822 36 A HN 0.765 nan 8.150 nan 0.000 0.444 37 T N -1.826 112.415 114.554 -0.522 0.000 2.793 37 T HA 0.311 4.662 4.350 0.001 0.000 0.299 37 T C 0.454 175.039 174.700 -0.193 0.000 1.038 37 T CA 0.290 62.212 62.100 -0.298 0.000 0.948 37 T CB 0.556 69.194 68.868 -0.383 0.000 1.231 37 T HN 0.375 nan 8.240 nan 0.000 0.538 38 D N -0.692 119.695 120.400 -0.022 0.000 2.325 38 D HA 0.060 4.700 4.640 0.001 0.000 0.225 38 D C 0.633 177.022 176.300 0.148 0.000 1.096 38 D CA -0.165 53.880 54.000 0.074 0.000 0.844 38 D CB -0.564 40.320 40.800 0.141 0.000 0.925 38 D HN 0.843 nan 8.370 nan 0.000 0.513 39 H N -1.527 117.557 119.070 0.024 0.000 2.948 39 H HA 0.423 4.979 4.556 0.001 0.000 0.315 39 H C -0.243 175.094 175.328 0.015 0.000 1.360 39 H CA -1.147 54.940 56.048 0.066 0.000 1.125 39 H CB 0.563 30.413 29.762 0.146 0.000 1.844 39 H HN -0.000 nan 8.280 nan 0.000 0.529 40 I N -2.915 117.710 120.570 0.092 0.000 3.062 40 I HA 0.680 4.851 4.170 0.001 0.000 0.318 40 I C 1.087 177.259 176.117 0.092 0.000 1.026 40 I CA -0.099 61.160 61.300 -0.068 0.000 1.096 40 I CB 1.540 39.381 38.000 -0.265 0.000 1.348 40 I HN 0.936 nan 8.210 nan 0.000 0.543 41 G N 0.711 109.538 108.800 0.045 0.000 2.259 41 G HA2 -0.020 3.941 3.960 0.001 0.000 0.217 41 G HA3 -0.020 3.941 3.960 0.001 0.000 0.217 41 G C 0.969 175.993 174.900 0.206 0.000 1.001 41 G CA 0.141 45.332 45.100 0.151 0.000 0.627 41 G HN 2.039 nan 8.290 nan 0.000 0.501 42 G N 0.533 109.475 108.800 0.236 0.000 2.660 42 G HA2 -0.409 3.552 3.960 0.001 0.000 0.321 42 G HA3 -0.409 3.552 3.960 0.001 0.000 0.321 42 G C 0.937 176.023 174.900 0.309 0.000 1.246 42 G CA 1.470 46.783 45.100 0.355 0.000 1.000 42 G HN 1.167 nan 8.290 nan 0.000 0.550 43 R N 0.263 120.870 120.500 0.179 0.000 2.357 43 R HA 0.178 4.518 4.340 0.001 0.000 0.202 43 R C 0.843 177.162 176.300 0.031 0.000 1.047 43 R CA 0.584 56.629 56.100 -0.093 0.000 1.034 43 R CB -0.182 29.984 30.300 -0.223 0.000 0.875 43 R HN 0.432 nan 8.270 nan 0.000 0.473 44 M N 0.258 119.940 119.600 0.136 0.000 2.103 44 M HA 0.186 4.667 4.480 0.001 0.000 0.350 44 M C -1.026 175.475 176.300 0.334 0.000 1.100 44 M CA -0.316 55.062 55.300 0.130 0.000 1.042 44 M CB 1.295 33.872 32.600 -0.039 0.000 1.368 44 M HN -0.084 nan 8.290 nan 0.000 0.404 45 H N 2.732 121.940 119.070 0.229 0.000 3.087 45 H HA 0.411 4.967 4.556 0.001 0.000 0.348 45 H C -1.485 173.942 175.328 0.166 0.000 1.092 45 H CA -0.988 55.188 56.048 0.214 0.000 1.285 45 H CB 1.457 31.386 29.762 0.278 0.000 1.875 45 H HN 0.602 nan 8.280 nan 0.000 0.512 46 K N 2.521 122.670 120.400 -0.418 0.000 2.168 46 K HA 0.745 5.066 4.320 0.001 0.000 0.239 46 K C -0.915 175.421 176.600 -0.441 0.000 0.999 46 K CA -0.813 55.300 56.287 -0.290 0.000 0.900 46 K CB 2.219 34.626 32.500 -0.156 0.000 1.111 46 K HN 0.439 nan 8.250 nan 0.000 0.452 47 T N -0.138 114.259 114.554 -0.261 0.000 2.889 47 T HA 0.159 4.509 4.350 0.001 0.000 0.315 47 T C -1.670 172.934 174.700 -0.160 0.000 1.291 47 T CA -0.880 61.095 62.100 -0.208 0.000 1.028 47 T CB 1.235 70.009 68.868 -0.157 0.000 1.235 47 T HN 0.751 nan 8.240 nan 0.000 0.491 48 N N 2.979 121.614 118.700 -0.109 0.000 2.470 48 N HA 0.339 5.079 4.740 0.001 0.000 0.268 48 N C -1.407 174.087 175.510 -0.026 0.000 1.136 48 N CA 0.079 53.074 53.050 -0.092 0.000 0.961 48 N CB 0.434 38.874 38.487 -0.078 0.000 1.067 48 N HN 0.473 nan 8.380 nan 0.000 0.468 49 F N 3.138 122.938 119.950 -0.250 0.000 2.561 49 F HA 0.481 5.008 4.527 0.001 0.000 0.313 49 F C 0.182 175.866 175.800 -0.192 0.000 1.126 49 F CA -0.318 57.548 58.000 -0.224 0.000 0.918 49 F CB 1.197 40.001 39.000 -0.327 0.000 1.199 49 F HN 0.659 nan 8.300 nan 0.000 0.444 50 A N 3.743 126.078 122.820 -0.809 0.000 2.704 50 A HA 0.134 4.454 4.320 0.001 0.000 0.299 50 A C 1.612 179.009 177.584 -0.312 0.000 1.507 50 A CA 1.594 53.247 52.037 -0.640 0.000 0.776 50 A CB -2.251 16.281 19.000 -0.780 0.000 1.027 50 A HN 2.772 nan 8.150 nan 0.000 0.475 51 G N -2.192 106.470 108.800 -0.230 0.000 2.153 51 G HA2 -0.139 3.821 3.960 0.001 0.000 0.252 51 G HA3 -0.139 3.821 3.960 0.001 0.000 0.252 51 G C 0.267 175.082 174.900 -0.142 0.000 0.994 51 G CA 1.004 46.014 45.100 -0.149 0.000 0.698 51 G HN 2.491 nan 8.290 nan 0.000 0.521 52 I N -4.243 116.214 120.570 -0.189 0.000 2.969 52 I HA 0.641 4.811 4.170 0.001 0.000 0.307 52 I C -0.837 175.140 176.117 -0.234 0.000 1.149 52 I CA -1.682 59.490 61.300 -0.212 0.000 1.008 52 I CB 1.784 39.573 38.000 -0.353 0.000 1.232 52 I HN -0.169 nan 8.210 nan 0.000 0.435 53 N N 2.953 121.530 118.700 -0.204 0.000 2.444 53 N HA 0.551 5.292 4.740 0.001 0.000 0.271 53 N C -0.481 174.868 175.510 -0.269 0.000 1.069 53 N CA -0.261 52.675 53.050 -0.190 0.000 0.965 53 N CB 1.904 40.324 38.487 -0.113 0.000 1.092 53 N HN 0.606 nan 8.380 nan 0.000 0.476 54 V N -0.842 118.873 119.914 -0.332 0.000 3.046 54 V HA 0.585 4.705 4.120 0.001 0.000 0.316 54 V C -0.122 175.845 176.094 -0.212 0.000 1.104 54 V CA -0.982 61.081 62.300 -0.395 0.000 1.006 54 V CB 2.314 33.560 31.823 -0.961 0.000 1.058 54 V HN 0.316 nan 8.190 nan 0.000 0.440 55 E N 1.774 121.969 120.200 -0.010 0.000 2.130 55 E HA 0.403 4.753 4.350 0.001 0.000 0.284 55 E C 0.491 177.271 176.600 0.299 0.000 1.018 55 E CA -0.175 56.308 56.400 0.139 0.000 0.817 55 E CB 1.815 31.622 29.700 0.177 0.000 1.078 55 E HN 0.706 nan 8.360 nan 0.000 0.396 56 L N 1.438 122.838 121.223 0.295 0.000 2.240 56 L HA 0.021 4.362 4.340 0.001 0.000 0.211 56 L C 1.418 178.738 176.870 0.751 0.000 1.106 56 L CA 0.984 56.114 54.840 0.483 0.000 0.793 56 L CB 0.028 42.309 42.059 0.370 0.000 0.927 56 L HN 0.490 nan 8.230 nan 0.000 0.446 57 G N -1.019 108.130 108.800 0.581 0.000 3.341 57 G HA2 0.558 4.519 3.960 0.001 0.000 0.177 57 G HA3 0.558 4.519 3.960 0.001 0.000 0.177 57 G C -0.385 174.672 174.900 0.262 0.000 1.236 57 G CA 0.139 45.436 45.100 0.327 0.000 0.888 57 G HN 0.154 nan 8.290 nan 0.000 0.644 58 A N -0.716 122.197 122.820 0.154 0.000 2.555 58 A HA 0.305 4.625 4.320 0.001 0.000 0.233 58 A C 0.667 178.480 177.584 0.381 0.000 1.060 58 A CA 1.141 53.316 52.037 0.229 0.000 0.759 58 A CB -0.017 19.047 19.000 0.105 0.000 0.995 58 A HN 0.722 nan 8.150 nan 0.000 0.506 59 N N -0.562 118.352 118.700 0.356 0.000 2.218 59 N HA 0.135 4.875 4.740 0.001 0.000 0.224 59 N C -0.458 174.833 175.510 -0.365 0.000 1.248 59 N CA -0.302 52.668 53.050 -0.133 0.000 0.875 59 N CB 0.330 38.458 38.487 -0.598 0.000 1.165 59 N HN 0.763 nan 8.380 nan 0.000 0.485 60 W N 1.331 122.659 121.300 0.046 0.000 2.647 60 W HA 0.541 5.202 4.660 0.001 0.000 0.353 60 W C -0.652 175.978 176.519 0.185 0.000 1.080 60 W CA -0.572 56.810 57.345 0.062 0.000 1.208 60 W CB 1.237 30.810 29.460 0.187 0.000 1.396 60 W HN -0.420 nan 8.180 nan 0.000 0.573 61 V N 2.401 122.576 119.914 0.435 0.000 2.334 61 V HA 0.123 4.244 4.120 0.001 0.000 0.267 61 V C -0.034 176.271 176.094 0.353 0.000 1.040 61 V CA -0.348 62.199 62.300 0.411 0.000 0.866 61 V CB 0.615 32.695 31.823 0.429 0.000 1.019 61 V HN 0.372 nan 8.190 nan 0.000 0.468 62 E N 3.324 123.702 120.200 0.297 0.000 2.191 62 E HA 0.624 4.974 4.350 0.001 0.000 0.278 62 E C 0.457 177.037 176.600 -0.033 0.000 0.972 62 E CA -0.266 56.249 56.400 0.191 0.000 0.804 62 E CB 1.858 31.653 29.700 0.159 0.000 1.110 62 E HN 0.931 nan 8.360 nan 0.000 0.394 63 G N 1.293 110.134 108.800 0.069 0.000 2.830 63 G HA2 -0.104 3.857 3.960 0.001 0.000 0.298 63 G HA3 -0.104 3.857 3.960 0.001 0.000 0.298 63 G C -0.723 174.118 174.900 -0.099 0.000 1.031 63 G CA -0.567 44.528 45.100 -0.007 0.000 1.179 63 G HN 0.340 nan 8.290 nan 0.000 0.527 64 V N 2.626 122.501 119.914 -0.065 0.000 2.971 64 V HA 0.741 4.862 4.120 0.001 0.000 0.309 64 V C 0.676 176.698 176.094 -0.121 0.000 1.130 64 V CA -0.248 61.885 62.300 -0.278 0.000 0.964 64 V CB 2.043 33.514 31.823 -0.587 0.000 1.029 64 V HN 0.973 nan 8.190 nan 0.000 0.427 65 N N 0.696 119.307 118.700 -0.148 0.000 2.925 65 N HA -0.130 4.610 4.740 0.001 0.000 0.244 65 N C 0.334 175.852 175.510 0.014 0.000 1.000 65 N CA 1.266 54.294 53.050 -0.035 0.000 0.895 65 N CB -1.027 37.465 38.487 0.008 0.000 1.119 65 N HN 1.048 nan 8.380 nan 0.000 0.569 66 G N -0.731 108.088 108.800 0.033 0.000 2.543 66 G HA2 0.540 4.500 3.960 0.001 0.000 0.267 66 G HA3 0.540 4.500 3.960 0.001 0.000 0.267 66 G C 1.138 176.073 174.900 0.059 0.000 1.406 66 G CA 0.115 45.248 45.100 0.055 0.000 1.048 66 G HN 0.141 nan 8.290 nan 0.000 0.548 67 G N -1.286 107.544 108.800 0.051 0.000 2.484 67 G HA2 0.100 4.060 3.960 0.001 0.000 0.218 67 G HA3 0.100 4.060 3.960 0.001 0.000 0.218 67 G C 0.743 175.686 174.900 0.073 0.000 1.130 67 G CA 0.573 45.701 45.100 0.046 0.000 0.784 67 G HN 0.451 nan 8.290 nan 0.000 0.543 68 K N -0.923 119.553 120.400 0.127 0.000 2.395 68 K HA 0.548 4.868 4.320 0.001 0.000 0.247 68 K C -1.237 175.516 176.600 0.254 0.000 0.973 68 K CA -1.104 55.298 56.287 0.191 0.000 0.828 68 K CB 2.189 34.829 32.500 0.235 0.000 1.272 68 K HN 0.033 nan 8.250 nan 0.000 0.439 69 M N 2.589 122.286 119.600 0.162 0.000 2.144 69 M HA 0.168 4.648 4.480 0.001 0.000 0.356 69 M C -0.446 175.684 176.300 -0.284 0.000 1.217 69 M CA -0.343 54.963 55.300 0.011 0.000 1.087 69 M CB 0.542 33.158 32.600 0.027 0.000 1.609 69 M HN 0.412 nan 8.290 nan 0.000 0.467 70 N N 7.029 125.345 118.700 -0.641 0.000 2.452 70 N HA 0.132 4.873 4.740 0.001 0.000 0.266 70 N C -1.994 173.184 175.510 -0.554 0.000 1.209 70 N CA -1.438 50.813 53.050 -1.330 0.000 0.929 70 N CB 0.983 38.834 38.487 -1.061 0.000 1.063 70 N HN 0.481 nan 8.380 nan 0.000 0.472 71 P HA -0.134 nan 4.420 nan 0.000 0.219 71 P C 1.416 178.557 177.300 -0.265 0.000 1.146 71 P CA 0.751 63.718 63.100 -0.221 0.000 0.808 71 P CB 0.399 32.052 31.700 -0.078 0.000 0.779 72 I N -1.491 118.928 120.570 -0.252 0.000 2.546 72 I HA -0.136 4.034 4.170 0.001 0.000 0.255 72 I C 2.488 178.592 176.117 -0.022 0.000 1.163 72 I CA 0.636 61.845 61.300 -0.151 0.000 1.457 72 I CB -1.526 36.483 38.000 0.016 0.000 1.092 72 I HN 0.126 nan 8.210 nan 0.000 0.434 73 W N 3.403 124.570 121.300 -0.221 0.000 2.335 73 W HA -0.178 4.483 4.660 0.001 0.000 0.311 73 W C -0.817 175.597 176.519 -0.175 0.000 1.213 73 W CA 1.530 58.760 57.345 -0.193 0.000 1.274 73 W CB -1.266 28.057 29.460 -0.229 0.000 1.148 73 W HN 0.080 nan 8.180 nan 0.000 0.498 74 P HA -0.144 nan 4.420 nan 0.000 0.219 74 P C 1.641 178.724 177.300 -0.361 0.000 1.150 74 P CA 1.886 64.768 63.100 -0.364 0.000 0.814 74 P CB -0.283 31.314 31.700 -0.171 0.000 0.787 75 I N -1.603 118.802 120.570 -0.275 0.000 2.315 75 I HA -0.170 4.001 4.170 0.001 0.000 0.248 75 I C 2.111 178.033 176.117 -0.326 0.000 1.117 75 I CA 1.162 62.291 61.300 -0.285 0.000 1.404 75 I CB -0.532 37.358 38.000 -0.182 0.000 1.071 75 I HN -0.158 nan 8.210 nan 0.000 0.419 76 V N 0.775 120.490 119.914 -0.333 0.000 2.302 76 V HA -0.200 3.921 4.120 0.001 0.000 0.243 76 V C 2.034 177.820 176.094 -0.513 0.000 1.036 76 V CA 2.035 64.135 62.300 -0.333 0.000 1.020 76 V CB -0.592 31.084 31.823 -0.245 0.000 0.657 76 V HN 0.410 nan 8.190 nan 0.000 0.453 77 N N -1.059 117.107 118.700 -0.890 0.000 2.422 77 N HA -0.029 4.712 4.740 0.001 0.000 0.181 77 N C 1.615 176.782 175.510 -0.572 0.000 1.080 77 N CA 1.111 53.599 53.050 -0.938 0.000 0.893 77 N CB 0.374 37.822 38.487 -1.731 0.000 0.973 77 N HN 0.358 nan 8.380 nan 0.000 0.456 78 S N -2.365 113.046 115.700 -0.481 0.000 3.039 78 S HA 0.108 4.579 4.470 0.001 0.000 0.251 78 S C 1.553 175.994 174.600 -0.264 0.000 1.064 78 S CA 0.166 58.175 58.200 -0.318 0.000 0.822 78 S CB -0.091 62.948 63.200 -0.269 0.000 0.802 78 S HN 0.223 nan 8.310 nan 0.000 0.519 79 T N 3.145 117.519 114.554 -0.300 0.000 2.737 79 T HA 0.143 4.494 4.350 0.001 0.000 0.265 79 T C 1.600 176.113 174.700 -0.311 0.000 1.038 79 T CA 1.062 62.976 62.100 -0.311 0.000 1.144 79 T CB -0.268 68.320 68.868 -0.465 0.000 0.866 79 T HN 0.169 nan 8.240 nan 0.000 0.434 80 L N -0.213 120.815 121.223 -0.326 0.000 2.463 80 L HA 0.271 4.612 4.340 0.001 0.000 0.219 80 L C 0.544 177.304 176.870 -0.184 0.000 1.088 80 L CA 0.117 54.812 54.840 -0.241 0.000 0.849 80 L CB -0.218 41.713 42.059 -0.214 0.000 1.012 80 L HN 0.176 nan 8.230 nan 0.000 0.468 81 K N 1.432 121.698 120.400 -0.223 0.000 3.244 81 K HA -0.162 4.158 4.320 0.001 0.000 0.270 81 K C -0.397 176.109 176.600 -0.157 0.000 1.016 81 K CA 0.208 56.375 56.287 -0.201 0.000 0.754 81 K CB -1.728 30.681 32.500 -0.151 0.000 1.326 81 K HN 0.264 nan 8.250 nan 0.000 0.465 82 L N 0.837 121.963 121.223 -0.161 0.000 2.426 82 L HA 0.154 4.495 4.340 0.001 0.000 0.271 82 L C 1.197 178.014 176.870 -0.088 0.000 1.169 82 L CA -0.295 54.488 54.840 -0.094 0.000 0.836 82 L CB 0.489 42.503 42.059 -0.074 0.000 1.112 82 L HN 0.257 nan 8.230 nan 0.000 0.465 83 R N 3.100 123.577 120.500 -0.037 0.000 2.538 83 R HA 0.050 4.390 4.340 0.001 0.000 0.282 83 R C -0.642 175.654 176.300 -0.007 0.000 1.009 83 R CA 0.233 56.309 56.100 -0.040 0.000 1.063 83 R CB 0.174 30.502 30.300 0.047 0.000 0.945 83 R HN 0.880 nan 8.270 nan 0.000 0.414 84 N N 2.032 120.637 118.700 -0.157 0.000 2.823 84 N HA 0.402 5.142 4.740 0.001 0.000 0.251 84 N C -1.784 173.588 175.510 -0.231 0.000 1.392 84 N CA -0.828 52.252 53.050 0.051 0.000 0.864 84 N CB 0.976 39.595 38.487 0.220 0.000 1.481 84 N HN 0.257 nan 8.380 nan 0.000 0.508 85 F N -0.799 119.348 119.950 0.327 0.000 2.574 85 F HA 0.492 5.019 4.527 0.001 0.000 0.313 85 F C 0.341 176.253 175.800 0.186 0.000 1.130 85 F CA -0.777 57.368 58.000 0.242 0.000 0.936 85 F CB 2.185 41.254 39.000 0.114 0.000 1.219 85 F HN 0.462 nan 8.300 nan 0.000 0.445 86 R N 1.728 122.294 120.500 0.109 0.000 2.449 86 R HA 0.378 4.719 4.340 0.001 0.000 0.296 86 R C -0.488 175.787 176.300 -0.041 0.000 1.047 86 R CA 0.048 55.903 56.100 -0.409 0.000 1.018 86 R CB 0.525 30.562 30.300 -0.437 0.000 0.962 86 R HN 0.718 nan 8.270 nan 0.000 0.428 87 S N 3.015 118.742 115.700 0.046 0.000 2.545 87 S HA 0.075 4.545 4.470 0.001 0.000 0.275 87 S C -0.541 173.954 174.600 -0.174 0.000 1.299 87 S CA -0.514 57.738 58.200 0.087 0.000 1.048 87 S CB 1.218 64.520 63.200 0.169 0.000 0.938 87 S HN 0.561 nan 8.310 nan 0.000 0.496 88 D N 0.869 121.166 120.400 -0.171 0.000 2.492 88 D HA 0.334 4.974 4.640 0.001 0.000 0.248 88 D C -0.813 175.397 176.300 -0.149 0.000 1.101 88 D CA -0.715 53.233 54.000 -0.087 0.000 0.840 88 D CB 0.569 41.429 40.800 0.101 0.000 1.209 88 D HN 0.383 nan 8.370 nan 0.000 0.524 89 F N 1.354 121.360 119.950 0.095 0.000 2.641 89 F HA 0.170 4.697 4.527 0.001 0.000 0.302 89 F C 1.590 177.401 175.800 0.018 0.000 1.098 89 F CA -0.476 57.558 58.000 0.058 0.000 1.318 89 F CB 0.538 39.533 39.000 -0.009 0.000 1.035 89 F HN 0.244 nan 8.300 nan 0.000 0.551 90 D N -0.442 120.012 120.400 0.090 0.000 2.263 90 D HA -0.177 4.463 4.640 0.001 0.000 0.208 90 D C 1.093 177.174 176.300 -0.366 0.000 0.971 90 D CA 1.460 55.355 54.000 -0.175 0.000 0.867 90 D CB -0.174 40.383 40.800 -0.405 0.000 0.929 90 D HN 0.360 nan 8.370 nan 0.000 0.492 91 Y N 0.002 120.352 120.300 0.082 0.000 2.524 91 Y HA 0.264 4.815 4.550 0.001 0.000 0.266 91 Y C 1.899 177.840 175.900 0.070 0.000 1.180 91 Y CA -0.327 57.813 58.100 0.067 0.000 1.244 91 Y CB -0.025 38.478 38.460 0.072 0.000 1.125 91 Y HN -0.115 nan 8.280 nan 0.000 0.524 92 L N -0.199 121.109 121.223 0.141 0.000 2.081 92 L HA -0.329 4.011 4.340 0.001 0.000 0.212 92 L C 2.522 179.422 176.870 0.049 0.000 1.080 92 L CA 1.439 56.326 54.840 0.079 0.000 0.754 92 L CB -0.402 41.600 42.059 -0.095 0.000 0.893 92 L HN 0.403 nan 8.230 nan 0.000 0.433 93 A N -1.009 121.820 122.820 0.016 0.000 2.076 93 A HA -0.246 4.075 4.320 0.001 0.000 0.220 93 A C 2.004 179.611 177.584 0.039 0.000 1.160 93 A CA 1.469 53.506 52.037 -0.000 0.000 0.653 93 A CB -0.340 18.645 19.000 -0.024 0.000 0.801 93 A HN 0.582 nan 8.150 nan 0.000 0.455 94 Q N -0.681 119.167 119.800 0.081 0.000 2.360 94 Q HA 0.111 4.451 4.340 0.001 0.000 0.202 94 Q C -0.225 175.801 176.000 0.043 0.000 0.915 94 Q CA 0.049 55.896 55.803 0.073 0.000 0.943 94 Q CB 0.253 29.066 28.738 0.125 0.000 1.064 94 Q HN 0.573 nan 8.270 nan 0.000 0.511 95 N N 0.306 119.054 118.700 0.080 0.000 2.571 95 N HA 0.150 4.891 4.740 0.001 0.000 0.298 95 N C -1.363 174.253 175.510 0.177 0.000 1.671 95 N CA 0.128 53.247 53.050 0.116 0.000 0.900 95 N CB 1.913 40.574 38.487 0.290 0.000 1.365 95 N HN -0.111 nan 8.380 nan 0.000 0.493 96 V N 1.979 121.928 119.914 0.059 0.000 2.334 96 V HA 0.344 4.464 4.120 0.001 0.000 0.281 96 V C -0.571 175.624 176.094 0.168 0.000 1.016 96 V CA -0.595 61.824 62.300 0.197 0.000 0.832 96 V CB 0.448 32.354 31.823 0.139 0.000 0.999 96 V HN 0.152 nan 8.190 nan 0.000 0.439 97 Y N 3.491 123.945 120.300 0.256 0.000 2.304 97 Y HA 0.377 4.927 4.550 0.001 0.000 0.328 97 Y C 1.018 177.007 175.900 0.149 0.000 1.123 97 Y CA -0.445 57.743 58.100 0.147 0.000 1.218 97 Y CB 0.907 39.422 38.460 0.092 0.000 1.207 97 Y HN 0.489 nan 8.280 nan 0.000 0.495 98 K N 1.757 122.152 120.400 -0.007 0.000 2.319 98 K HA -0.035 4.285 4.320 0.001 0.000 0.265 98 K C 1.125 177.765 176.600 0.066 0.000 1.000 98 K CA -0.243 55.959 56.287 -0.141 0.000 0.943 98 K CB 0.691 32.952 32.500 -0.398 0.000 0.950 98 K HN 0.801 nan 8.250 nan 0.000 0.485 99 E N 1.552 121.744 120.200 -0.013 0.000 2.097 99 E HA -0.249 4.101 4.350 0.001 0.000 0.196 99 E C 0.245 176.979 176.600 0.224 0.000 1.000 99 E CA 1.553 57.963 56.400 0.017 0.000 0.804 99 E CB 0.217 29.906 29.700 -0.019 0.000 0.740 99 E HN 0.447 nan 8.360 nan 0.000 0.454 100 D N -0.495 119.965 120.400 0.100 0.000 2.342 100 D HA 0.179 4.819 4.640 0.001 0.000 0.221 100 D C 0.268 176.595 176.300 0.045 0.000 1.101 100 D CA 0.846 54.891 54.000 0.075 0.000 0.837 100 D CB 0.776 41.597 40.800 0.036 0.000 0.938 100 D HN 0.295 nan 8.370 nan 0.000 0.508 101 G N -0.199 108.636 108.800 0.059 0.000 2.674 101 G HA2 0.395 4.355 3.960 0.001 0.000 0.686 101 G HA3 0.395 4.355 3.960 0.001 0.000 0.686 101 G C 0.100 174.993 174.900 -0.011 0.000 1.195 101 G CA -0.415 44.702 45.100 0.028 0.000 0.776 101 G HN 0.596 nan 8.290 nan 0.000 0.654 102 G N -1.516 107.301 108.800 0.027 0.000 2.712 102 G HA2 0.459 4.419 3.960 0.001 0.000 0.686 102 G HA3 0.459 4.419 3.960 0.001 0.000 0.686 102 G C 0.303 175.073 174.900 -0.217 0.000 1.321 102 G CA 0.318 45.383 45.100 -0.059 0.000 0.813 102 G HN 2.463 nan 8.290 nan 0.000 0.599 103 V N -0.419 119.292 119.914 -0.338 0.000 2.863 103 V HA 0.804 4.924 4.120 0.001 0.000 0.307 103 V C 0.728 176.705 176.094 -0.195 0.000 1.061 103 V CA -1.310 60.744 62.300 -0.411 0.000 1.024 103 V CB 1.116 32.664 31.823 -0.458 0.000 1.049 103 V HN 0.895 nan 8.190 nan 0.000 0.471 104 Y N 0.507 120.756 120.300 -0.085 0.000 2.281 104 Y HA 0.313 4.864 4.550 0.001 0.000 0.337 104 Y C 0.943 176.857 175.900 0.024 0.000 1.304 104 Y CA 0.587 58.698 58.100 0.017 0.000 1.465 104 Y CB 0.319 38.845 38.460 0.110 0.000 1.350 104 Y HN 0.938 nan 8.280 nan 0.000 0.575 105 D N 0.973 121.531 120.400 0.263 0.000 2.455 105 D HA -0.091 4.550 4.640 0.001 0.000 0.241 105 D C 0.927 177.336 176.300 0.182 0.000 1.138 105 D CA 0.295 54.398 54.000 0.172 0.000 0.877 105 D CB 0.789 41.679 40.800 0.149 0.000 1.187 105 D HN 0.698 nan 8.370 nan 0.000 0.451 106 E N 2.300 122.563 120.200 0.105 0.000 2.072 106 E HA -0.217 4.134 4.350 0.001 0.000 0.191 106 E C 0.705 177.342 176.600 0.062 0.000 0.985 106 E CA 0.985 57.429 56.400 0.073 0.000 0.801 106 E CB 0.161 29.894 29.700 0.054 0.000 0.750 106 E HN 0.540 nan 8.360 nan 0.000 0.452 107 D N -0.168 120.280 120.400 0.080 0.000 2.144 107 D HA -0.180 4.461 4.640 0.001 0.000 0.199 107 D C 1.685 178.044 176.300 0.098 0.000 0.984 107 D CA 0.910 54.952 54.000 0.070 0.000 0.834 107 D CB -0.424 40.422 40.800 0.076 0.000 0.955 107 D HN 0.301 nan 8.370 nan 0.000 0.465 108 Y N 1.905 122.209 120.300 0.007 0.000 2.114 108 Y HA -0.199 4.351 4.550 0.001 0.000 0.284 108 Y C 2.208 178.088 175.900 -0.034 0.000 1.143 108 Y CA 0.947 59.044 58.100 -0.005 0.000 1.135 108 Y CB -0.605 37.866 38.460 0.018 0.000 0.980 108 Y HN -0.208 nan 8.280 nan 0.000 0.499 109 V N 0.719 120.521 119.914 -0.188 0.000 2.407 109 V HA -0.315 3.806 4.120 0.001 0.000 0.248 109 V C 2.373 178.323 176.094 -0.240 0.000 1.055 109 V CA 2.178 64.274 62.300 -0.340 0.000 1.049 109 V CB -0.951 30.776 31.823 -0.159 0.000 0.662 109 V HN 0.378 nan 8.190 nan 0.000 0.455 110 Q N 0.620 120.345 119.800 -0.125 0.000 2.124 110 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 110 Q C 2.119 178.055 176.000 -0.107 0.000 0.977 110 Q CA 1.794 57.541 55.803 -0.095 0.000 0.850 110 Q CB -0.310 28.397 28.738 -0.051 0.000 0.901 110 Q HN 0.597 nan 8.270 nan 0.000 0.429 111 K N -0.700 119.631 120.400 -0.115 0.000 2.097 111 K HA -0.073 4.247 4.320 0.001 0.000 0.205 111 K C 2.020 178.535 176.600 -0.142 0.000 1.050 111 K CA 1.010 57.240 56.287 -0.095 0.000 0.938 111 K CB 0.040 32.508 32.500 -0.053 0.000 0.718 111 K HN 0.070 nan 8.250 nan 0.000 0.442 112 R N 0.860 121.203 120.500 -0.262 0.000 2.092 112 R HA -0.031 4.309 4.340 0.001 0.000 0.231 112 R C 2.187 178.400 176.300 -0.146 0.000 1.119 112 R CA 1.131 57.082 56.100 -0.248 0.000 0.970 112 R CB -0.730 29.326 30.300 -0.407 0.000 0.864 112 R HN 0.288 nan 8.270 nan 0.000 0.440 113 I N 0.868 121.356 120.570 -0.136 0.000 2.252 113 I HA -0.226 3.944 4.170 0.001 0.000 0.245 113 I C 1.939 178.021 176.117 -0.059 0.000 1.102 113 I CA 1.316 62.569 61.300 -0.079 0.000 1.385 113 I CB -0.252 37.703 38.000 -0.076 0.000 1.064 113 I HN 0.195 nan 8.210 nan 0.000 0.414 114 E N 0.514 120.675 120.200 -0.065 0.000 2.110 114 E HA -0.213 4.137 4.350 0.001 0.000 0.193 114 E C 2.166 178.743 176.600 -0.039 0.000 0.988 114 E CA 0.811 57.183 56.400 -0.048 0.000 0.804 114 E CB -0.071 29.603 29.700 -0.044 0.000 0.745 114 E HN 0.308 nan 8.360 nan 0.000 0.458 115 L N 0.992 122.188 121.223 -0.044 0.000 2.017 115 L HA -0.107 4.233 4.340 0.001 0.000 0.208 115 L C 2.233 179.096 176.870 -0.011 0.000 1.073 115 L CA 2.104 56.927 54.840 -0.029 0.000 0.745 115 L CB -1.145 40.893 42.059 -0.035 0.000 0.894 115 L HN 0.082 nan 8.230 nan 0.000 0.432 116 A N -0.394 122.420 122.820 -0.009 0.000 1.933 116 A HA -0.224 4.097 4.320 0.001 0.000 0.218 116 A C 1.898 179.499 177.584 0.027 0.000 1.175 116 A CA 1.842 53.895 52.037 0.027 0.000 0.628 116 A CB -0.577 18.440 19.000 0.028 0.000 0.814 116 A HN 0.511 nan 8.150 nan 0.000 0.444 117 D N -0.342 120.051 120.400 -0.011 0.000 2.149 117 D HA -0.100 4.541 4.640 0.001 0.000 0.201 117 D C 2.465 178.761 176.300 -0.006 0.000 0.972 117 D CA 1.636 55.621 54.000 -0.024 0.000 0.835 117 D CB -0.305 40.468 40.800 -0.045 0.000 0.966 117 D HN 0.572 nan 8.370 nan 0.000 0.476 118 S N -0.010 115.685 115.700 -0.008 0.000 2.402 118 S HA -0.092 4.378 4.470 0.001 0.000 0.229 118 S C 2.164 176.767 174.600 0.005 0.000 1.021 118 S CA 0.707 58.902 58.200 -0.007 0.000 0.974 118 S CB -0.476 62.714 63.200 -0.016 0.000 0.800 118 S HN 0.055 nan 8.310 nan 0.000 0.484 119 V N 2.158 122.083 119.914 0.019 0.000 2.343 119 V HA -0.148 3.973 4.120 0.001 0.000 0.247 119 V C 2.824 178.950 176.094 0.053 0.000 1.051 119 V CA 2.227 64.546 62.300 0.032 0.000 1.036 119 V CB -0.830 31.021 31.823 0.046 0.000 0.654 119 V HN 0.656 nan 8.190 nan 0.000 0.451 120 E N 0.178 120.430 120.200 0.087 0.000 2.077 120 E HA -0.302 4.048 4.350 0.001 0.000 0.193 120 E C 2.260 178.894 176.600 0.058 0.000 0.989 120 E CA 1.643 58.114 56.400 0.117 0.000 0.800 120 E CB -0.119 29.673 29.700 0.154 0.000 0.746 120 E HN 0.751 nan 8.360 nan 0.000 0.452 121 E N -0.021 120.195 120.200 0.027 0.000 2.153 121 E HA -0.206 4.145 4.350 0.001 0.000 0.194 121 E C 2.074 178.678 176.600 0.007 0.000 0.988 121 E CA 1.041 57.447 56.400 0.010 0.000 0.811 121 E CB -0.054 29.644 29.700 -0.004 0.000 0.746 121 E HN 0.344 nan 8.360 nan 0.000 0.466 122 M N 0.004 119.608 119.600 0.007 0.000 2.254 122 M HA -0.024 4.457 4.480 0.001 0.000 0.265 122 M C 2.254 178.556 176.300 0.003 0.000 1.066 122 M CA 1.288 56.589 55.300 0.002 0.000 1.123 122 M CB -0.059 32.540 32.600 -0.001 0.000 1.388 122 M HN 0.280 nan 8.290 nan 0.000 0.425 123 G N 0.014 108.820 108.800 0.011 0.000 2.422 123 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 123 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 123 G C 1.300 176.196 174.900 -0.005 0.000 1.140 123 G CA 0.580 45.681 45.100 0.001 0.000 0.775 123 G HN 0.469 nan 8.290 nan 0.000 0.545 124 E N 0.367 120.570 120.200 0.004 0.000 2.110 124 E HA -0.094 4.256 4.350 0.001 0.000 0.193 124 E C 2.505 179.096 176.600 -0.015 0.000 0.988 124 E CA 0.892 57.289 56.400 -0.005 0.000 0.804 124 E CB -0.045 29.656 29.700 0.002 0.000 0.745 124 E HN 0.384 nan 8.360 nan 0.000 0.458 125 K N 0.469 120.863 120.400 -0.011 0.000 2.057 125 K HA -0.155 4.166 4.320 0.001 0.000 0.207 125 K C 2.219 178.809 176.600 -0.017 0.000 1.049 125 K CA 0.820 57.099 56.287 -0.014 0.000 0.931 125 K CB -0.166 32.328 32.500 -0.010 0.000 0.714 125 K HN 0.039 nan 8.250 nan 0.000 0.440 126 L N 0.983 122.196 121.223 -0.015 0.000 2.046 126 L HA -0.141 4.199 4.340 0.001 0.000 0.208 126 L C 2.282 179.136 176.870 -0.027 0.000 1.077 126 L CA 1.715 56.544 54.840 -0.017 0.000 0.747 126 L CB -0.758 41.291 42.059 -0.017 0.000 0.896 126 L HN 0.011 nan 8.230 nan 0.000 0.432 127 S N -0.701 114.978 115.700 -0.035 0.000 2.370 127 S HA -0.200 4.270 4.470 0.001 0.000 0.226 127 S C 2.125 176.694 174.600 -0.051 0.000 1.033 127 S CA 1.205 59.373 58.200 -0.052 0.000 1.011 127 S CB -0.510 62.654 63.200 -0.060 0.000 0.852 127 S HN 0.704 nan 8.310 nan 0.000 0.457 128 A N 0.413 123.208 122.820 -0.042 0.000 2.024 128 A HA -0.092 4.229 4.320 0.001 0.000 0.220 128 A C 2.229 179.790 177.584 -0.038 0.000 1.164 128 A CA 2.143 54.154 52.037 -0.043 0.000 0.643 128 A CB -1.023 17.956 19.000 -0.035 0.000 0.806 128 A HN 0.725 nan 8.150 nan 0.000 0.451 129 T N -2.510 112.027 114.554 -0.028 0.000 3.107 129 T HA 0.411 4.761 4.350 0.001 0.000 0.249 129 T C 0.514 175.209 174.700 -0.008 0.000 1.096 129 T CA -0.325 61.764 62.100 -0.018 0.000 1.012 129 T CB -0.500 68.362 68.868 -0.009 0.000 0.977 129 T HN 0.225 nan 8.240 nan 0.000 0.527 130 L N 2.385 123.600 121.223 -0.014 0.000 2.461 130 L HA 0.221 4.562 4.340 0.001 0.000 0.272 130 L C 1.186 178.075 176.870 0.031 0.000 1.197 130 L CA -0.655 54.191 54.840 0.010 0.000 0.836 130 L CB 0.173 42.224 42.059 -0.012 0.000 1.105 130 L HN 0.383 nan 8.230 nan 0.000 0.477 131 H N 1.926 120.982 119.070 -0.024 0.000 2.897 131 H HA -0.009 4.548 4.556 0.001 0.000 0.347 131 H C 0.691 176.011 175.328 -0.013 0.000 1.068 131 H CA 0.391 56.429 56.048 -0.016 0.000 1.426 131 H CB 1.484 31.239 29.762 -0.011 0.000 1.410 131 H HN 0.804 nan 8.280 nan 0.000 0.597 132 A N 3.515 126.096 122.820 -0.398 0.000 2.070 132 A HA -0.188 4.132 4.320 0.001 0.000 0.220 132 A C 2.383 179.988 177.584 0.034 0.000 1.159 132 A CA 1.559 53.484 52.037 -0.187 0.000 0.656 132 A CB -0.615 18.234 19.000 -0.251 0.000 0.800 132 A HN 0.786 nan 8.150 nan 0.000 0.453 133 S N -1.798 114.102 115.700 0.333 0.000 2.474 133 S HA 0.259 4.729 4.470 0.001 0.000 0.235 133 S C 1.623 176.346 174.600 0.204 0.000 0.997 133 S CA 1.247 59.632 58.200 0.308 0.000 0.949 133 S CB -0.542 62.869 63.200 0.352 0.000 0.766 133 S HN 1.912 nan 8.310 nan 0.000 0.517 134 G N 1.643 110.547 108.800 0.174 0.000 2.176 134 G HA2 -0.315 3.645 3.960 0.001 0.000 0.253 134 G HA3 -0.315 3.645 3.960 0.001 0.000 0.253 134 G C 0.922 175.872 174.900 0.084 0.000 0.979 134 G CA 0.282 45.446 45.100 0.107 0.000 0.641 134 G HN 0.524 nan 8.290 nan 0.000 0.530 135 R N 0.106 120.654 120.500 0.081 0.000 2.159 135 R HA -0.019 4.321 4.340 0.001 0.000 0.237 135 R C 1.005 177.310 176.300 0.007 0.000 1.131 135 R CA 1.444 57.554 56.100 0.016 0.000 0.982 135 R CB -0.116 30.143 30.300 -0.068 0.000 0.868 135 R HN 0.313 nan 8.270 nan 0.000 0.453 136 D N 0.187 120.602 120.400 0.024 0.000 2.368 136 D HA 0.019 4.659 4.640 0.001 0.000 0.218 136 D C -0.194 176.104 176.300 -0.003 0.000 1.112 136 D CA 0.068 54.072 54.000 0.007 0.000 0.834 136 D CB -0.035 40.777 40.800 0.020 0.000 0.953 136 D HN 0.077 nan 8.370 nan 0.000 0.505 137 D N 1.179 121.578 120.400 -0.002 0.000 2.362 137 D HA 0.198 4.839 4.640 0.001 0.000 0.238 137 D C 0.359 176.641 176.300 -0.031 0.000 1.212 137 D CA 0.227 54.210 54.000 -0.028 0.000 0.902 137 D CB 0.628 41.412 40.800 -0.026 0.000 1.180 137 D HN 0.011 nan 8.370 nan 0.000 0.445 138 M N -0.974 118.595 119.600 -0.053 0.000 2.721 138 M HA 0.405 4.886 4.480 0.001 0.000 0.271 138 M C -0.590 175.662 176.300 -0.080 0.000 1.259 138 M CA -1.008 54.260 55.300 -0.053 0.000 0.835 138 M CB 1.577 34.148 32.600 -0.049 0.000 1.689 138 M HN 0.256 nan 8.290 nan 0.000 0.470 139 S N 0.338 115.989 115.700 -0.080 0.000 2.614 139 S HA 0.420 4.891 4.470 0.001 0.000 0.265 139 S C 0.886 175.400 174.600 -0.144 0.000 1.303 139 S CA -0.737 57.397 58.200 -0.111 0.000 1.000 139 S CB 0.558 63.702 63.200 -0.094 0.000 0.935 139 S HN 0.758 nan 8.310 nan 0.000 0.551 140 I N 0.545 120.991 120.570 -0.207 0.000 2.361 140 I HA -0.121 4.049 4.170 0.001 0.000 0.251 140 I C 2.326 178.303 176.117 -0.233 0.000 1.133 140 I CA 0.902 62.036 61.300 -0.276 0.000 1.413 140 I CB -0.486 37.214 38.000 -0.499 0.000 1.073 140 I HN 0.620 nan 8.210 nan 0.000 0.424 141 L N 1.464 122.574 121.223 -0.188 0.000 2.046 141 L HA -0.127 4.213 4.340 0.001 0.000 0.208 141 L C 2.585 179.406 176.870 -0.082 0.000 1.077 141 L CA 2.090 56.855 54.840 -0.125 0.000 0.747 141 L CB -0.784 41.222 42.059 -0.088 0.000 0.896 141 L HN 0.161 nan 8.230 nan 0.000 0.432 142 A N -0.361 122.413 122.820 -0.077 0.000 1.908 142 A HA -0.256 4.065 4.320 0.001 0.000 0.218 142 A C 2.377 179.935 177.584 -0.044 0.000 1.181 142 A CA 2.180 54.186 52.037 -0.052 0.000 0.627 142 A CB -0.809 18.162 19.000 -0.049 0.000 0.818 142 A HN 0.603 nan 8.150 nan 0.000 0.445 143 M N -0.364 119.199 119.600 -0.062 0.000 2.229 143 M HA -0.167 4.314 4.480 0.001 0.000 0.264 143 M C 1.935 178.218 176.300 -0.028 0.000 1.063 143 M CA 1.848 57.121 55.300 -0.045 0.000 1.114 143 M CB -0.832 31.730 32.600 -0.064 0.000 1.387 143 M HN 0.586 nan 8.290 nan 0.000 0.420 144 Q N -0.336 119.437 119.800 -0.046 0.000 2.079 144 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 144 Q C 2.130 178.136 176.000 0.010 0.000 0.974 144 Q CA 1.421 57.213 55.803 -0.019 0.000 0.840 144 Q CB -0.077 28.642 28.738 -0.033 0.000 0.898 144 Q HN 0.560 nan 8.270 nan 0.000 0.430 145 R N 0.221 120.723 120.500 0.004 0.000 2.075 145 R HA -0.135 4.205 4.340 0.001 0.000 0.232 145 R C 2.340 178.681 176.300 0.068 0.000 1.126 145 R CA 1.012 57.129 56.100 0.028 0.000 0.963 145 R CB -0.478 29.826 30.300 0.007 0.000 0.858 145 R HN 0.181 nan 8.270 nan 0.000 0.435 146 L N 1.865 123.118 121.223 0.051 0.000 2.042 146 L HA -0.185 4.156 4.340 0.001 0.000 0.210 146 L C 1.512 178.490 176.870 0.180 0.000 1.076 146 L CA 1.840 56.731 54.840 0.085 0.000 0.749 146 L CB -0.625 41.457 42.059 0.038 0.000 0.893 146 L HN 0.134 nan 8.230 nan 0.000 0.432 147 N N -0.407 118.348 118.700 0.092 0.000 2.188 147 N HA -0.135 4.605 4.740 0.001 0.000 0.184 147 N C 1.503 177.008 175.510 -0.009 0.000 1.018 147 N CA 1.261 54.338 53.050 0.045 0.000 0.858 147 N CB -0.136 38.358 38.487 0.012 0.000 0.989 147 N HN 0.474 nan 8.380 nan 0.000 0.426 148 E N 0.335 120.558 120.200 0.038 0.000 2.474 148 E HA -0.012 4.338 4.350 0.001 0.000 0.194 148 E C -0.476 176.180 176.600 0.093 0.000 1.041 148 E CA -0.018 56.386 56.400 0.008 0.000 0.874 148 E CB -0.087 29.628 29.700 0.026 0.000 0.914 148 E HN 0.290 nan 8.360 nan 0.000 0.498 149 H N 0.547 119.615 119.070 -0.002 0.000 2.750 149 H HA -0.130 4.426 4.556 0.001 0.000 0.327 149 H C -0.301 175.027 175.328 -0.000 0.000 1.199 149 H CA 0.547 56.594 56.048 -0.002 0.000 1.149 149 H CB -1.716 28.046 29.762 -0.001 0.000 1.543 149 H HN 0.115 nan 8.280 nan 0.000 0.427 150 Q N -0.063 119.799 119.800 0.103 0.000 2.462 150 Q HA 0.327 4.667 4.340 0.001 0.000 0.285 150 Q C -2.051 173.966 176.000 0.028 0.000 1.035 150 Q CA -1.606 54.230 55.803 0.055 0.000 0.799 150 Q CB 2.325 31.091 28.738 0.048 0.000 1.452 150 Q HN 0.123 nan 8.270 nan 0.000 0.404 151 P HA 0.035 nan 4.420 nan 0.000 0.257 151 P C -0.764 176.540 177.300 0.006 0.000 1.281 151 P CA 0.470 63.573 63.100 0.005 0.000 0.826 151 P CB 0.313 32.015 31.700 0.003 0.000 1.237 152 N N -2.259 116.448 118.700 0.012 0.000 2.732 152 N HA 0.518 5.258 4.740 0.001 0.000 0.259 152 N C 0.045 175.563 175.510 0.013 0.000 1.402 152 N CA -0.934 52.122 53.050 0.010 0.000 0.829 152 N CB 0.360 38.855 38.487 0.014 0.000 1.495 152 N HN -0.201 nan 8.380 nan 0.000 0.511 153 G N -0.975 107.831 108.800 0.010 0.000 2.531 153 G HA2 0.469 4.429 3.960 0.001 0.000 0.253 153 G HA3 0.469 4.429 3.960 0.001 0.000 0.253 153 G C -2.420 172.497 174.900 0.028 0.000 1.439 153 G CA -1.578 43.530 45.100 0.013 0.000 1.056 153 G HN 0.488 nan 8.290 nan 0.000 0.555 154 P HA 0.229 nan 4.420 nan 0.000 0.261 154 P C -0.018 177.308 177.300 0.043 0.000 1.183 154 P CA 0.935 64.063 63.100 0.047 0.000 0.761 154 P CB 1.259 33.003 31.700 0.074 0.000 0.785 155 A N 2.217 125.058 122.820 0.035 0.000 2.425 155 A HA 0.184 4.504 4.320 0.001 0.000 0.201 155 A C 0.810 178.413 177.584 0.030 0.000 1.431 155 A CA 0.319 52.375 52.037 0.032 0.000 1.066 155 A CB -0.362 18.654 19.000 0.027 0.000 1.318 155 A HN 0.494 nan 8.150 nan 0.000 0.534 156 T N -2.639 111.934 114.554 0.031 0.000 2.849 156 T HA 0.430 4.780 4.350 0.001 0.000 0.284 156 T C -1.817 172.898 174.700 0.025 0.000 1.004 156 T CA -1.219 60.902 62.100 0.034 0.000 1.021 156 T CB 1.103 69.999 68.868 0.046 0.000 1.013 156 T HN -0.116 nan 8.240 nan 0.000 0.527 157 P HA -0.086 nan 4.420 nan 0.000 0.215 157 P C 1.792 179.085 177.300 -0.011 0.000 1.153 157 P CA 0.486 63.598 63.100 0.021 0.000 0.853 157 P CB -0.116 31.617 31.700 0.056 0.000 0.788 158 V N -0.139 119.733 119.914 -0.071 0.000 2.379 158 V HA -0.187 3.933 4.120 0.001 0.000 0.245 158 V C 1.658 177.680 176.094 -0.120 0.000 1.044 158 V CA 2.187 64.368 62.300 -0.198 0.000 1.036 158 V CB -1.053 30.443 31.823 -0.546 0.000 0.664 158 V HN -0.027 nan 8.190 nan 0.000 0.453 159 D N -0.163 120.189 120.400 -0.079 0.000 2.117 159 D HA -0.142 4.499 4.640 0.001 0.000 0.197 159 D C 2.194 178.509 176.300 0.026 0.000 0.987 159 D CA 1.890 55.869 54.000 -0.036 0.000 0.829 159 D CB -0.243 40.550 40.800 -0.013 0.000 0.961 159 D HN 0.451 nan 8.370 nan 0.000 0.460 160 M N -0.039 119.583 119.600 0.036 0.000 2.175 160 M HA -0.107 4.374 4.480 0.001 0.000 0.264 160 M C 2.362 178.734 176.300 0.120 0.000 1.063 160 M CA 0.753 56.102 55.300 0.081 0.000 1.119 160 M CB -0.115 32.523 32.600 0.063 0.000 1.377 160 M HN -0.104 nan 8.290 nan 0.000 0.415 161 V N -0.086 119.872 119.914 0.074 0.000 2.548 161 V HA -0.143 3.978 4.120 0.001 0.000 0.249 161 V C 2.121 178.317 176.094 0.169 0.000 1.055 161 V CA 1.202 63.567 62.300 0.108 0.000 1.065 161 V CB 0.067 31.923 31.823 0.055 0.000 0.681 161 V HN 0.242 nan 8.190 nan 0.000 0.462 162 V N 0.308 120.285 119.914 0.105 0.000 2.427 162 V HA -0.221 3.899 4.120 0.001 0.000 0.248 162 V C 2.324 178.541 176.094 0.205 0.000 1.051 162 V CA 2.417 64.799 62.300 0.137 0.000 1.048 162 V CB -0.666 31.176 31.823 0.031 0.000 0.666 162 V HN 0.670 nan 8.190 nan 0.000 0.456 163 D N -1.060 119.454 120.400 0.191 0.000 2.117 163 D HA -0.238 4.402 4.640 0.001 0.000 0.197 163 D C 1.981 178.456 176.300 0.290 0.000 0.987 163 D CA 1.412 55.568 54.000 0.260 0.000 0.829 163 D CB -0.188 40.760 40.800 0.247 0.000 0.961 163 D HN 0.547 nan 8.370 nan 0.000 0.460 164 Y N -0.605 119.787 120.300 0.153 0.000 2.200 164 Y HA -0.230 4.321 4.550 0.001 0.000 0.290 164 Y C 2.066 178.033 175.900 0.111 0.000 1.137 164 Y CA 1.715 59.898 58.100 0.139 0.000 1.163 164 Y CB -0.497 38.022 38.460 0.097 0.000 0.988 164 Y HN 0.107 nan 8.280 nan 0.000 0.518 165 Y N 0.965 121.369 120.300 0.174 0.000 2.181 165 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 165 Y C 2.080 177.920 175.900 -0.100 0.000 1.146 165 Y CA 1.986 60.101 58.100 0.025 0.000 1.164 165 Y CB -0.495 37.944 38.460 -0.035 0.000 0.982 165 Y HN -0.023 nan 8.280 nan 0.000 0.515 166 K N -1.051 118.986 120.400 -0.604 0.000 2.103 166 K HA -0.068 4.253 4.320 0.001 0.000 0.204 166 K C 1.515 177.536 176.600 -0.965 0.000 1.052 166 K CA 1.785 57.450 56.287 -1.037 0.000 0.945 166 K CB -0.179 31.729 32.500 -0.988 0.000 0.722 166 K HN 0.353 nan 8.250 nan 0.000 0.443 167 F N 0.164 119.996 119.950 -0.197 0.000 2.539 167 F HA 0.050 4.577 4.527 0.001 0.000 0.277 167 F C 1.678 177.408 175.800 -0.117 0.000 0.925 167 F CA -0.125 57.829 58.000 -0.077 0.000 1.193 167 F CB -0.138 38.902 39.000 0.066 0.000 1.128 167 F HN -0.152 nan 8.300 nan 0.000 0.740 168 D N -0.226 120.151 120.400 -0.039 0.000 2.182 168 D HA -0.234 4.406 4.640 0.001 0.000 0.201 168 D C 1.679 177.860 176.300 -0.198 0.000 0.986 168 D CA 1.184 55.022 54.000 -0.271 0.000 0.847 168 D CB -0.524 39.697 40.800 -0.966 0.000 0.942 168 D HN 0.229 nan 8.370 nan 0.000 0.467 169 Y N 0.889 120.965 120.300 -0.372 0.000 2.497 169 Y HA -0.054 4.497 4.550 0.001 0.000 0.292 169 Y C 1.945 177.799 175.900 -0.076 0.000 1.137 169 Y CA 0.936 58.962 58.100 -0.124 0.000 1.285 169 Y CB 0.082 38.457 38.460 -0.143 0.000 0.991 169 Y HN -0.092 nan 8.280 nan 0.000 0.556 170 E N -1.185 118.838 120.200 -0.295 0.000 2.175 170 E HA 0.046 4.396 4.350 0.001 0.000 0.195 170 E C 1.316 177.612 176.600 -0.506 0.000 0.934 170 E CA 0.995 57.035 56.400 -0.600 0.000 0.870 170 E CB -0.517 28.600 29.700 -0.972 0.000 0.838 170 E HN 0.334 nan 8.360 nan 0.000 0.474 171 F N -0.168 119.852 119.950 0.116 0.000 2.746 171 F HA 0.426 4.953 4.527 0.001 0.000 0.297 171 F C 1.311 177.282 175.800 0.284 0.000 1.113 171 F CA 0.253 58.373 58.000 0.200 0.000 1.367 171 F CB 0.565 39.646 39.000 0.135 0.000 1.111 171 F HN 0.122 nan 8.300 nan 0.000 0.590 172 A N 0.262 123.280 122.820 0.331 0.000 2.899 172 A HA -0.238 4.082 4.320 0.001 0.000 0.257 172 A C 0.244 177.877 177.584 0.082 0.000 1.335 172 A CA 1.249 53.405 52.037 0.198 0.000 0.924 172 A CB -2.172 16.894 19.000 0.110 0.000 1.105 172 A HN 0.482 nan 8.150 nan 0.000 0.765 173 E N -1.328 118.936 120.200 0.107 0.000 2.408 173 E HA 0.536 4.886 4.350 0.001 0.000 0.275 173 E C -3.062 173.569 176.600 0.052 0.000 0.935 173 E CA -2.358 54.070 56.400 0.047 0.000 0.775 173 E CB 2.025 31.740 29.700 0.025 0.000 1.277 173 E HN 0.172 nan 8.360 nan 0.000 0.455 174 P HA 0.125 nan 4.420 nan 0.000 0.274 174 P C -2.196 175.090 177.300 -0.022 0.000 1.246 174 P CA -1.241 61.873 63.100 0.024 0.000 0.795 174 P CB 0.216 31.933 31.700 0.027 0.000 1.006 175 P HA -0.140 nan 4.420 nan 0.000 0.216 175 P C 1.301 178.502 177.300 -0.166 0.000 1.150 175 P CA 1.603 64.563 63.100 -0.232 0.000 0.837 175 P CB -0.194 31.288 31.700 -0.362 0.000 0.786 176 R N 0.046 120.487 120.500 -0.099 0.000 2.293 176 R HA -0.036 4.304 4.340 0.001 0.000 0.219 176 R C 1.297 177.554 176.300 -0.072 0.000 1.091 176 R CA 1.570 57.622 56.100 -0.079 0.000 1.004 176 R CB -1.156 29.116 30.300 -0.047 0.000 0.865 176 R HN 0.227 nan 8.270 nan 0.000 0.469 177 V N -3.024 116.848 119.914 -0.071 0.000 3.528 177 V HA 0.245 4.365 4.120 0.001 0.000 0.294 177 V C 0.161 176.202 176.094 -0.087 0.000 1.404 177 V CA -0.363 61.898 62.300 -0.065 0.000 1.065 177 V CB 0.487 32.279 31.823 -0.052 0.000 0.904 177 V HN 0.066 nan 8.190 nan 0.000 0.435 178 T N 2.039 116.519 114.554 -0.122 0.000 2.845 178 T HA 0.375 4.726 4.350 0.001 0.000 0.288 178 T C 0.242 174.831 174.700 -0.185 0.000 0.980 178 T CA 0.428 62.424 62.100 -0.173 0.000 1.071 178 T CB 1.393 70.112 68.868 -0.249 0.000 0.941 178 T HN 0.480 nan 8.240 nan 0.000 0.487 179 S N 2.590 118.186 115.700 -0.174 0.000 2.498 179 S HA 0.059 4.530 4.470 0.001 0.000 0.281 179 S C 1.266 175.699 174.600 -0.278 0.000 1.265 179 S CA -0.791 57.287 58.200 -0.203 0.000 1.071 179 S CB -0.086 62.945 63.200 -0.283 0.000 0.894 179 S HN 0.628 nan 8.310 nan 0.000 0.491 180 L N 5.643 126.735 121.223 -0.218 0.000 2.027 180 L HA -0.033 4.308 4.340 0.001 0.000 0.206 180 L C 2.574 179.314 176.870 -0.217 0.000 1.074 180 L CA 2.111 56.832 54.840 -0.198 0.000 0.745 180 L CB -0.889 41.085 42.059 -0.142 0.000 0.898 180 L HN 0.939 nan 8.230 nan 0.000 0.433 181 Q N -0.627 119.034 119.800 -0.231 0.000 2.135 181 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 181 Q C 1.161 176.951 176.000 -0.350 0.000 0.981 181 Q CA 1.812 57.471 55.803 -0.240 0.000 0.856 181 Q CB -0.023 28.589 28.738 -0.211 0.000 0.902 181 Q HN 0.613 nan 8.270 nan 0.000 0.425 182 N N -0.734 117.633 118.700 -0.555 0.000 2.270 182 N HA -0.002 4.739 4.740 0.001 0.000 0.198 182 N C 0.518 175.755 175.510 -0.456 0.000 1.117 182 N CA 1.087 53.689 53.050 -0.747 0.000 0.845 182 N CB 1.058 38.495 38.487 -1.750 0.000 0.980 182 N HN 0.382 nan 8.380 nan 0.000 0.486 183 T N -4.276 110.088 114.554 -0.317 0.000 2.993 183 T HA 0.225 4.576 4.350 0.001 0.000 0.260 183 T C 0.205 174.897 174.700 -0.014 0.000 0.939 183 T CA -0.065 61.910 62.100 -0.207 0.000 0.886 183 T CB 0.455 68.979 68.868 -0.574 0.000 1.209 183 T HN -0.211 nan 8.240 nan 0.000 0.518 184 V N 4.546 124.432 119.914 -0.047 0.000 2.419 184 V HA 0.514 4.634 4.120 0.001 0.000 0.287 184 V C -2.566 173.522 176.094 -0.009 0.000 1.017 184 V CA -2.042 60.281 62.300 0.038 0.000 0.844 184 V CB 2.130 33.976 31.823 0.039 0.000 1.011 184 V HN 0.217 nan 8.190 nan 0.000 0.429 185 P HA 0.299 nan 4.420 nan 0.000 0.276 185 P C -0.864 176.477 177.300 0.068 0.000 1.261 185 P CA -0.534 62.599 63.100 0.054 0.000 0.800 185 P CB 1.672 33.389 31.700 0.030 0.000 1.066 186 L N 0.875 122.193 121.223 0.158 0.000 2.275 186 L HA 0.440 4.780 4.340 0.001 0.000 0.288 186 L C 1.542 178.452 176.870 0.068 0.000 1.046 186 L CA -0.318 54.622 54.840 0.167 0.000 0.805 186 L CB 0.610 42.876 42.059 0.346 0.000 1.193 186 L HN 0.525 nan 8.230 nan 0.000 0.426 187 A N 3.100 125.932 122.820 0.020 0.000 1.940 187 A HA -0.167 4.153 4.320 0.001 0.000 0.219 187 A C 1.944 179.514 177.584 -0.024 0.000 1.176 187 A CA 2.348 54.367 52.037 -0.030 0.000 0.631 187 A CB -0.885 18.051 19.000 -0.107 0.000 0.814 187 A HN 0.875 nan 8.150 nan 0.000 0.446 188 T N -0.492 114.049 114.554 -0.021 0.000 2.653 188 T HA -0.196 4.155 4.350 0.001 0.000 0.268 188 T C 1.484 175.902 174.700 -0.471 0.000 1.035 188 T CA 2.055 63.958 62.100 -0.329 0.000 1.154 188 T CB -0.480 67.928 68.868 -0.767 0.000 0.862 188 T HN 0.543 nan 8.240 nan 0.000 0.441 189 F N 0.845 120.757 119.950 -0.064 0.000 2.270 189 F HA 0.047 4.575 4.527 0.001 0.000 0.295 189 F C 2.885 178.642 175.800 -0.073 0.000 1.087 189 F CA 0.302 58.261 58.000 -0.069 0.000 1.365 189 F CB -0.320 38.638 39.000 -0.070 0.000 1.056 189 F HN 0.037 nan 8.300 nan 0.000 0.506 190 S N 0.015 115.750 115.700 0.057 0.000 2.368 190 S HA -0.168 4.302 4.470 0.001 0.000 0.224 190 S C 1.414 175.969 174.600 -0.075 0.000 1.029 190 S CA 1.589 59.787 58.200 -0.003 0.000 0.988 190 S CB -0.279 62.896 63.200 -0.042 0.000 0.838 190 S HN 0.312 nan 8.310 nan 0.000 0.462 191 D N 0.433 120.711 120.400 -0.203 0.000 2.149 191 D HA 0.095 4.735 4.640 0.001 0.000 0.206 191 D C 1.306 177.470 176.300 -0.227 0.000 0.967 191 D CA 0.890 54.693 54.000 -0.328 0.000 0.848 191 D CB -0.221 40.131 40.800 -0.747 0.000 0.998 191 D HN 0.454 nan 8.370 nan 0.000 0.474 192 F N 0.023 119.909 119.950 -0.107 0.000 2.749 192 F HA 0.361 4.888 4.527 0.001 0.000 0.300 192 F C 1.252 176.992 175.800 -0.099 0.000 1.103 192 F CA 0.013 57.918 58.000 -0.157 0.000 1.342 192 F CB 0.867 39.665 39.000 -0.337 0.000 1.098 192 F HN -0.045 nan 8.300 nan 0.000 0.586 193 G N 0.703 109.583 108.800 0.133 0.000 2.539 193 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 193 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 193 G C -0.558 174.467 174.900 0.207 0.000 1.258 193 G CA -0.734 44.436 45.100 0.117 0.000 0.846 193 G HN 0.026 nan 8.290 nan 0.000 0.647 194 D N 0.026 120.492 120.400 0.111 0.000 2.347 194 D HA 0.059 4.699 4.640 0.001 0.000 0.213 194 D C 0.643 176.930 176.300 -0.022 0.000 0.985 194 D CA 0.703 54.711 54.000 0.013 0.000 0.879 194 D CB 0.170 40.921 40.800 -0.082 0.000 0.919 194 D HN 0.433 nan 8.370 nan 0.000 0.526 195 D N 0.361 120.788 120.400 0.046 0.000 2.344 195 D HA 0.189 4.829 4.640 0.001 0.000 0.244 195 D C 0.440 176.795 176.300 0.092 0.000 1.134 195 D CA -0.202 53.809 54.000 0.018 0.000 0.930 195 D CB 2.162 42.982 40.800 0.033 0.000 1.175 195 D HN -0.127 nan 8.370 nan 0.000 0.437 196 V N -0.761 119.179 119.914 0.043 0.000 2.789 196 V HA 0.588 4.709 4.120 0.001 0.000 0.311 196 V C -1.499 174.704 176.094 0.182 0.000 1.073 196 V CA -0.832 61.591 62.300 0.205 0.000 0.921 196 V CB 1.488 33.390 31.823 0.132 0.000 1.009 196 V HN 0.362 nan 8.190 nan 0.000 0.426 197 Y N 3.492 124.032 120.300 0.400 0.000 2.331 197 Y HA 0.588 5.138 4.550 0.001 0.000 0.334 197 Y C -0.454 175.704 175.900 0.432 0.000 0.960 197 Y CA -0.773 57.562 58.100 0.392 0.000 1.130 197 Y CB 2.107 40.688 38.460 0.201 0.000 1.164 197 Y HN 0.825 nan 8.280 nan 0.000 0.458 198 F N 4.379 124.497 119.950 0.280 0.000 2.444 198 F HA 0.499 5.027 4.527 0.001 0.000 0.360 198 F C -0.444 175.369 175.800 0.022 0.000 1.106 198 F CA -0.617 57.274 58.000 -0.181 0.000 1.170 198 F CB 0.404 39.264 39.000 -0.233 0.000 1.113 198 F HN 0.168 nan 8.300 nan 0.000 0.521 199 V N 6.349 126.048 119.914 -0.357 0.000 2.461 199 V HA 0.525 4.646 4.120 0.001 0.000 0.275 199 V C 0.177 176.243 176.094 -0.047 0.000 1.047 199 V CA -0.282 61.915 62.300 -0.172 0.000 0.955 199 V CB 0.835 32.357 31.823 -0.503 0.000 0.988 199 V HN 0.890 nan 8.190 nan 0.000 0.471 200 A N 4.405 127.367 122.820 0.236 0.000 2.943 200 A HA 0.579 4.899 4.320 0.001 0.000 0.327 200 A C -0.611 177.120 177.584 0.245 0.000 1.141 200 A CA -0.450 51.762 52.037 0.292 0.000 0.773 200 A CB 0.253 19.411 19.000 0.265 0.000 1.143 200 A HN 0.748 nan 8.150 nan 0.000 0.463 201 D N 0.685 121.182 120.400 0.162 0.000 2.819 201 D HA 0.192 4.833 4.640 0.001 0.000 0.232 201 D C 0.232 176.585 176.300 0.088 0.000 1.160 201 D CA -0.358 53.709 54.000 0.112 0.000 0.858 201 D CB 1.708 42.542 40.800 0.057 0.000 1.610 201 D HN 0.256 nan 8.370 nan 0.000 0.481 202 Q N 1.635 121.474 119.800 0.066 0.000 2.234 202 Q HA -0.107 4.234 4.340 0.001 0.000 0.206 202 Q C 1.581 177.582 176.000 0.001 0.000 0.980 202 Q CA 1.166 56.985 55.803 0.028 0.000 0.869 202 Q CB 0.105 28.852 28.738 0.015 0.000 0.912 202 Q HN 0.458 nan 8.270 nan 0.000 0.436 203 R N -0.349 120.154 120.500 0.006 0.000 2.235 203 R HA 0.073 4.413 4.340 0.001 0.000 0.213 203 R C 0.749 177.057 176.300 0.013 0.000 1.059 203 R CA 0.603 56.697 56.100 -0.011 0.000 0.997 203 R CB 0.007 30.303 30.300 -0.008 0.000 0.884 203 R HN 0.259 nan 8.270 nan 0.000 0.462 204 G N -0.305 108.523 108.800 0.047 0.000 2.721 204 G HA2 -0.314 3.647 3.960 0.001 0.000 0.686 204 G HA3 -0.314 3.647 3.960 0.001 0.000 0.686 204 G C -0.061 174.949 174.900 0.183 0.000 1.236 204 G CA -0.274 44.882 45.100 0.093 0.000 0.786 204 G HN 0.341 nan 8.290 nan 0.000 0.616 205 Y N 0.703 121.036 120.300 0.054 0.000 2.256 205 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 205 Y C 2.830 178.802 175.900 0.121 0.000 1.155 205 Y CA 1.966 60.108 58.100 0.071 0.000 1.203 205 Y CB 0.162 38.658 38.460 0.061 0.000 0.980 205 Y HN 0.853 nan 8.280 nan 0.000 0.530 206 E N 0.341 120.711 120.200 0.283 0.000 2.273 206 E HA -0.252 4.099 4.350 0.001 0.000 0.198 206 E C 2.029 178.849 176.600 0.366 0.000 1.002 206 E CA 0.940 57.510 56.400 0.283 0.000 0.828 206 E CB -0.435 29.484 29.700 0.364 0.000 0.747 206 E HN 0.472 nan 8.360 nan 0.000 0.491 207 A N 1.530 124.524 122.820 0.291 0.000 2.032 207 A HA -0.128 4.192 4.320 0.001 0.000 0.221 207 A C 2.453 180.208 177.584 0.284 0.000 1.165 207 A CA 1.462 53.658 52.037 0.265 0.000 0.645 207 A CB -0.680 18.398 19.000 0.130 0.000 0.807 207 A HN 0.222 nan 8.150 nan 0.000 0.453 208 V N -0.531 119.528 119.914 0.243 0.000 2.343 208 V HA -0.233 3.888 4.120 0.001 0.000 0.247 208 V C 2.553 178.794 176.094 0.245 0.000 1.051 208 V CA 2.029 64.457 62.300 0.215 0.000 1.036 208 V CB -0.689 31.233 31.823 0.165 0.000 0.654 208 V HN 0.410 nan 8.190 nan 0.000 0.451 209 V N -1.290 118.741 119.914 0.194 0.000 2.358 209 V HA -0.253 3.868 4.120 0.001 0.000 0.246 209 V C 2.190 178.329 176.094 0.075 0.000 1.047 209 V CA 1.906 64.273 62.300 0.112 0.000 1.035 209 V CB -0.840 31.003 31.823 0.035 0.000 0.658 209 V HN 0.507 nan 8.190 nan 0.000 0.452 210 Y N -0.940 119.436 120.300 0.126 0.000 2.224 210 Y HA -0.263 4.288 4.550 0.001 0.000 0.289 210 Y C 2.435 178.398 175.900 0.105 0.000 1.146 210 Y CA 2.088 60.245 58.100 0.095 0.000 1.182 210 Y CB -0.677 37.839 38.460 0.093 0.000 0.983 210 Y HN 0.352 nan 8.280 nan 0.000 0.524 211 Y N 0.129 120.534 120.300 0.176 0.000 2.200 211 Y HA -0.210 4.341 4.550 0.001 0.000 0.290 211 Y C 1.907 177.861 175.900 0.091 0.000 1.137 211 Y CA 1.351 59.516 58.100 0.107 0.000 1.163 211 Y CB -0.640 37.868 38.460 0.080 0.000 0.988 211 Y HN 0.039 nan 8.280 nan 0.000 0.518 212 L N -0.108 121.118 121.223 0.006 0.000 2.046 212 L HA -0.190 4.151 4.340 0.001 0.000 0.208 212 L C 2.834 179.689 176.870 -0.025 0.000 1.077 212 L CA 1.191 55.999 54.840 -0.053 0.000 0.747 212 L CB -1.082 41.075 42.059 0.163 0.000 0.896 212 L HN 0.320 nan 8.230 nan 0.000 0.432 213 A N 0.465 123.245 122.820 -0.068 0.000 1.908 213 A HA -0.161 4.160 4.320 0.001 0.000 0.218 213 A C 2.375 179.701 177.584 -0.429 0.000 1.181 213 A CA 1.818 53.682 52.037 -0.287 0.000 0.627 213 A CB -1.345 17.509 19.000 -0.244 0.000 0.818 213 A HN 0.451 nan 8.150 nan 0.000 0.445 214 G N -1.137 107.534 108.800 -0.216 0.000 2.498 214 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 214 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 214 G C 1.394 176.186 174.900 -0.179 0.000 1.119 214 G CA 0.712 45.711 45.100 -0.168 0.000 0.766 214 G HN 0.644 nan 8.290 nan 0.000 0.552 215 Q N -0.795 118.893 119.800 -0.185 0.000 2.436 215 Q HA -0.020 4.320 4.340 0.001 0.000 0.209 215 Q C 1.353 177.399 176.000 0.077 0.000 0.965 215 Q CA 0.984 56.744 55.803 -0.071 0.000 0.910 215 Q CB 0.032 28.724 28.738 -0.078 0.000 0.980 215 Q HN 0.970 nan 8.270 nan 0.000 0.491 216 Y N -4.009 116.246 120.300 -0.075 0.000 2.617 216 Y HA 0.368 4.918 4.550 0.001 0.000 0.280 216 Y C 0.185 176.059 175.900 -0.043 0.000 1.005 216 Y CA -0.522 57.545 58.100 -0.054 0.000 1.194 216 Y CB 0.218 38.645 38.460 -0.056 0.000 1.405 216 Y HN -0.215 nan 8.280 nan 0.000 0.580 217 L N 3.093 123.920 121.223 -0.660 0.000 2.343 217 L HA 0.433 4.773 4.340 0.001 0.000 0.275 217 L C -0.080 176.674 176.870 -0.192 0.000 1.056 217 L CA -0.981 53.626 54.840 -0.388 0.000 0.804 217 L CB 1.484 43.258 42.059 -0.474 0.000 1.203 217 L HN 0.025 nan 8.230 nan 0.000 0.440 218 K N 1.339 121.677 120.400 -0.103 0.000 2.350 218 K HA 0.273 4.593 4.320 0.001 0.000 0.279 218 K C -0.163 176.407 176.600 -0.051 0.000 1.027 218 K CA -0.167 56.084 56.287 -0.060 0.000 0.969 218 K CB 0.691 33.172 32.500 -0.032 0.000 0.954 218 K HN 0.659 nan 8.250 nan 0.000 0.474 219 T N -1.684 112.851 114.554 -0.032 0.000 2.893 219 T HA 0.140 4.490 4.350 0.001 0.000 0.291 219 T C -0.463 174.236 174.700 -0.003 0.000 1.028 219 T CA -1.124 60.968 62.100 -0.013 0.000 0.995 219 T CB 1.679 70.545 68.868 -0.005 0.000 1.051 219 T HN 0.529 nan 8.240 nan 0.000 0.470 220 D N 0.955 121.357 120.400 0.004 0.000 2.458 220 D HA 0.006 4.646 4.640 0.001 0.000 0.243 220 D C 0.039 176.342 176.300 0.005 0.000 1.146 220 D CA -0.021 53.982 54.000 0.005 0.000 0.877 220 D CB 1.011 41.815 40.800 0.007 0.000 1.176 220 D HN 0.548 nan 8.370 nan 0.000 0.461 221 D N 3.048 123.450 120.400 0.004 0.000 2.264 221 D HA -0.129 4.512 4.640 0.001 0.000 0.208 221 D C 1.543 177.846 176.300 0.005 0.000 0.966 221 D CA 0.874 54.877 54.000 0.005 0.000 0.864 221 D CB 0.285 41.087 40.800 0.004 0.000 0.933 221 D HN 0.449 nan 8.370 nan 0.000 0.499 222 K N 0.590 120.993 120.400 0.004 0.000 2.118 222 K HA -0.045 4.275 4.320 0.001 0.000 0.214 222 K C 2.077 178.679 176.600 0.003 0.000 1.023 222 K CA 1.049 57.338 56.287 0.004 0.000 0.948 222 K CB -0.154 32.347 32.500 0.003 0.000 0.851 222 K HN 0.123 nan 8.250 nan 0.000 0.455 223 S N -0.445 115.258 115.700 0.004 0.000 2.419 223 S HA -0.033 4.437 4.470 0.001 0.000 0.235 223 S C 1.624 176.227 174.600 0.005 0.000 1.019 223 S CA 1.338 59.541 58.200 0.004 0.000 0.982 223 S CB -0.693 62.512 63.200 0.007 0.000 0.789 223 S HN 0.772 nan 8.310 nan 0.000 0.490 224 G N 1.062 109.868 108.800 0.010 0.000 2.234 224 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 224 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 224 G C 0.083 175.000 174.900 0.029 0.000 0.987 224 G CA 0.453 45.563 45.100 0.016 0.000 0.625 224 G HN 0.619 nan 8.290 nan 0.000 0.532 225 K N 0.389 120.806 120.400 0.029 0.000 2.382 225 K HA 0.402 4.722 4.320 0.001 0.000 0.275 225 K C 0.897 177.524 176.600 0.045 0.000 1.009 225 K CA -0.368 55.949 56.287 0.050 0.000 0.970 225 K CB 0.822 33.346 32.500 0.040 0.000 0.934 225 K HN 0.322 nan 8.250 nan 0.000 0.479 226 I N 2.927 123.535 120.570 0.063 0.000 2.618 226 I HA -0.123 4.047 4.170 0.001 0.000 0.284 226 I C 1.213 177.332 176.117 0.004 0.000 1.146 226 I CA 0.156 61.463 61.300 0.012 0.000 1.425 226 I CB 0.513 38.508 38.000 -0.009 0.000 1.383 226 I HN 0.459 nan 8.210 nan 0.000 0.562 227 V N 0.747 120.654 119.914 -0.013 0.000 3.432 227 V HA 0.221 4.342 4.120 0.001 0.000 0.298 227 V C 0.536 176.620 176.094 -0.017 0.000 1.464 227 V CA -0.405 61.891 62.300 -0.008 0.000 1.046 227 V CB 0.065 31.887 31.823 -0.002 0.000 0.887 227 V HN 0.680 nan 8.190 nan 0.000 0.441 228 D N 3.605 123.985 120.400 -0.034 0.000 2.472 228 D HA 0.124 4.764 4.640 0.001 0.000 0.248 228 D C -1.384 174.900 176.300 -0.027 0.000 1.174 228 D CA -0.931 53.048 54.000 -0.035 0.000 0.883 228 D CB 2.164 42.928 40.800 -0.061 0.000 1.149 228 D HN 0.242 nan 8.370 nan 0.000 0.488 229 P HA -0.033 nan 4.420 nan 0.000 0.230 229 P C 0.952 178.241 177.300 -0.018 0.000 1.158 229 P CA 0.598 63.692 63.100 -0.010 0.000 0.769 229 P CB 0.206 31.907 31.700 0.001 0.000 0.807 230 R N -1.018 119.469 120.500 -0.021 0.000 2.280 230 R HA 0.049 4.389 4.340 0.001 0.000 0.207 230 R C 0.551 176.822 176.300 -0.048 0.000 1.043 230 R CA 0.166 56.251 56.100 -0.026 0.000 1.006 230 R CB -0.435 29.863 30.300 -0.002 0.000 0.885 230 R HN 0.196 nan 8.270 nan 0.000 0.467 231 L N 1.451 122.642 121.223 -0.054 0.000 2.272 231 L HA 0.218 4.559 4.340 0.001 0.000 0.289 231 L C -1.107 175.722 176.870 -0.068 0.000 1.032 231 L CA -0.040 54.758 54.840 -0.069 0.000 0.810 231 L CB 1.503 43.517 42.059 -0.076 0.000 1.205 231 L HN -0.104 nan 8.230 nan 0.000 0.422 232 Q N 6.227 125.971 119.800 -0.092 0.000 2.303 232 Q HA 0.445 4.786 4.340 0.001 0.000 0.267 232 Q C -1.041 174.902 176.000 -0.095 0.000 1.011 232 Q CA -0.410 55.345 55.803 -0.079 0.000 0.740 232 Q CB 2.362 31.042 28.738 -0.096 0.000 1.250 232 Q HN 0.701 nan 8.270 nan 0.000 0.458 233 L N 1.590 122.771 121.223 -0.070 0.000 2.454 233 L HA 0.359 4.699 4.340 0.001 0.000 0.256 233 L C 0.819 177.642 176.870 -0.078 0.000 1.136 233 L CA -0.626 54.163 54.840 -0.084 0.000 0.804 233 L CB 0.364 42.394 42.059 -0.048 0.000 1.181 233 L HN 0.658 nan 8.230 nan 0.000 0.469 234 N N 0.149 118.787 118.700 -0.103 0.000 2.725 234 N HA -0.157 4.584 4.740 0.001 0.000 0.249 234 N C -0.760 174.701 175.510 -0.083 0.000 1.103 234 N CA 0.895 53.896 53.050 -0.081 0.000 0.707 234 N CB -0.826 37.648 38.487 -0.021 0.000 1.043 234 N HN 0.471 nan 8.380 nan 0.000 0.553 235 K N 0.958 121.280 120.400 -0.129 0.000 2.414 235 K HA 0.363 4.684 4.320 0.001 0.000 0.251 235 K C -0.286 176.223 176.600 -0.152 0.000 1.037 235 K CA -0.424 55.803 56.287 -0.100 0.000 0.980 235 K CB 1.541 33.975 32.500 -0.110 0.000 1.280 235 K HN -0.117 nan 8.250 nan 0.000 0.451 236 V N 4.001 123.847 119.914 -0.113 0.000 2.353 236 V HA 0.098 4.219 4.120 0.001 0.000 0.264 236 V C 0.531 176.591 176.094 -0.058 0.000 1.049 236 V CA -0.847 61.379 62.300 -0.124 0.000 0.896 236 V CB 1.095 32.912 31.823 -0.011 0.000 1.025 236 V HN 0.308 nan 8.190 nan 0.000 0.475 237 V N 7.842 127.703 119.914 -0.088 0.000 2.485 237 V HA 0.174 4.295 4.120 0.001 0.000 0.287 237 V C 1.271 177.327 176.094 -0.064 0.000 1.022 237 V CA 0.080 62.337 62.300 -0.070 0.000 1.067 237 V CB 0.727 32.485 31.823 -0.108 0.000 0.967 237 V HN 0.800 nan 8.190 nan 0.000 0.479 238 R N 2.974 123.443 120.500 -0.052 0.000 2.344 238 R HA 0.280 4.621 4.340 0.001 0.000 0.209 238 R C 0.447 176.690 176.300 -0.095 0.000 0.886 238 R CA 0.060 56.128 56.100 -0.053 0.000 1.040 238 R CB 0.654 30.943 30.300 -0.018 0.000 1.114 238 R HN 0.862 nan 8.270 nan 0.000 0.547 239 E N 0.392 120.528 120.200 -0.107 0.000 2.335 239 E HA 0.402 4.752 4.350 0.001 0.000 0.280 239 E C -1.415 175.104 176.600 -0.134 0.000 0.918 239 E CA -0.460 55.864 56.400 -0.126 0.000 0.765 239 E CB 1.762 31.427 29.700 -0.058 0.000 1.218 239 E HN -0.063 nan 8.360 nan 0.000 0.425 240 I N 4.170 124.630 120.570 -0.183 0.000 2.439 240 I HA 0.330 4.501 4.170 0.001 0.000 0.283 240 I C -0.562 175.631 176.117 0.127 0.000 1.023 240 I CA -0.747 60.507 61.300 -0.077 0.000 1.100 240 I CB 1.599 39.465 38.000 -0.224 0.000 1.238 240 I HN 0.353 nan 8.210 nan 0.000 0.445 241 K N 6.660 127.134 120.400 0.123 0.000 2.156 241 K HA 0.581 4.902 4.320 0.001 0.000 0.271 241 K C -1.327 175.392 176.600 0.199 0.000 0.995 241 K CA -0.615 55.742 56.287 0.116 0.000 0.890 241 K CB 1.864 34.372 32.500 0.014 0.000 1.073 241 K HN 0.462 nan 8.250 nan 0.000 0.454 242 Y N -1.717 118.605 120.300 0.037 0.000 2.581 242 Y HA 0.633 5.183 4.550 0.001 0.000 0.345 242 Y C -0.452 175.454 175.900 0.010 0.000 1.036 242 Y CA -1.115 56.998 58.100 0.022 0.000 1.042 242 Y CB 1.596 40.082 38.460 0.044 0.000 1.289 242 Y HN 0.615 nan 8.280 nan 0.000 0.471 243 S N -0.388 115.347 115.700 0.058 0.000 2.720 243 S HA 0.581 5.051 4.470 0.001 0.000 0.287 243 S C -2.698 171.930 174.600 0.046 0.000 1.168 243 S CA -1.568 56.624 58.200 -0.014 0.000 0.832 243 S CB 1.646 64.828 63.200 -0.029 0.000 1.166 243 S HN 0.422 nan 8.310 nan 0.000 0.493 244 P HA 0.160 nan 4.420 nan 0.000 0.225 244 P C 1.217 178.523 177.300 0.010 0.000 1.148 244 P CA 1.220 64.343 63.100 0.039 0.000 0.779 244 P CB -0.320 31.398 31.700 0.030 0.000 0.780 245 G N -1.785 107.008 108.800 -0.012 0.000 2.656 245 G HA2 0.422 4.382 3.960 0.001 0.000 0.211 245 G HA3 0.422 4.382 3.960 0.001 0.000 0.211 245 G C 0.630 175.477 174.900 -0.088 0.000 1.137 245 G CA 0.611 45.686 45.100 -0.041 0.000 0.802 245 G HN 0.502 nan 8.290 nan 0.000 0.527 246 G N -1.298 107.460 108.800 -0.070 0.000 2.428 246 G HA2 0.564 4.524 3.960 0.001 0.000 0.305 246 G HA3 0.564 4.524 3.960 0.001 0.000 0.305 246 G C -1.679 173.210 174.900 -0.018 0.000 1.260 246 G CA 0.267 45.307 45.100 -0.101 0.000 0.853 246 G HN 1.067 nan 8.290 nan 0.000 0.480 247 V N -3.417 116.494 119.914 -0.005 0.000 3.114 247 V HA 0.970 5.090 4.120 0.001 0.000 0.308 247 V C -0.719 175.402 176.094 0.044 0.000 1.168 247 V CA -0.652 61.684 62.300 0.060 0.000 1.015 247 V CB 1.559 33.429 31.823 0.077 0.000 1.050 247 V HN 1.036 nan 8.190 nan 0.000 0.433 248 T N 1.920 116.509 114.554 0.057 0.000 2.881 248 T HA 0.709 5.059 4.350 0.001 0.000 0.290 248 T C -0.982 173.751 174.700 0.054 0.000 1.000 248 T CA -0.403 61.725 62.100 0.047 0.000 0.978 248 T CB 1.672 70.552 68.868 0.021 0.000 0.997 248 T HN 0.832 nan 8.240 nan 0.000 0.443 249 V N 4.161 124.123 119.914 0.080 0.000 2.487 249 V HA 0.527 4.647 4.120 0.001 0.000 0.298 249 V C -0.359 175.812 176.094 0.128 0.000 1.028 249 V CA -0.861 61.485 62.300 0.077 0.000 0.860 249 V CB 1.871 33.736 31.823 0.071 0.000 0.991 249 V HN 0.718 nan 8.190 nan 0.000 0.427 250 K N 2.500 122.935 120.400 0.058 0.000 2.259 250 K HA 0.722 5.043 4.320 0.001 0.000 0.252 250 K C -0.213 176.420 176.600 0.054 0.000 0.936 250 K CA -0.649 55.668 56.287 0.051 0.000 0.810 250 K CB 2.396 34.895 32.500 -0.002 0.000 1.143 250 K HN 0.824 nan 8.250 nan 0.000 0.427 251 T N -2.247 112.357 114.554 0.084 0.000 2.952 251 T HA 0.192 4.542 4.350 0.001 0.000 0.286 251 T C 1.080 175.799 174.700 0.032 0.000 1.024 251 T CA -0.820 61.320 62.100 0.066 0.000 1.029 251 T CB 1.733 70.676 68.868 0.124 0.000 1.094 251 T HN 0.687 nan 8.240 nan 0.000 0.515 252 E N 0.335 120.550 120.200 0.025 0.000 2.153 252 E HA -0.192 4.159 4.350 0.001 0.000 0.194 252 E C 1.012 177.624 176.600 0.020 0.000 0.988 252 E CA 1.458 57.872 56.400 0.024 0.000 0.811 252 E CB -0.097 29.627 29.700 0.039 0.000 0.746 252 E HN 0.813 nan 8.360 nan 0.000 0.466 253 D N -0.557 119.858 120.400 0.024 0.000 2.323 253 D HA -0.091 4.550 4.640 0.001 0.000 0.239 253 D C 0.027 176.329 176.300 0.003 0.000 1.129 253 D CA 0.164 54.174 54.000 0.017 0.000 0.865 253 D CB -0.178 40.636 40.800 0.024 0.000 0.913 253 D HN 0.123 nan 8.370 nan 0.000 0.517 254 N N -1.187 117.511 118.700 -0.003 0.000 2.965 254 N HA -0.166 4.574 4.740 0.001 0.000 0.232 254 N C -0.592 174.880 175.510 -0.064 0.000 0.913 254 N CA 0.926 53.960 53.050 -0.027 0.000 0.981 254 N CB -1.755 36.716 38.487 -0.027 0.000 1.077 254 N HN 0.230 nan 8.380 nan 0.000 0.589 255 S N 0.488 116.146 115.700 -0.069 0.000 2.576 255 S HA 0.407 4.877 4.470 0.001 0.000 0.272 255 S C 0.620 175.035 174.600 -0.309 0.000 1.352 255 S CA -0.225 57.838 58.200 -0.229 0.000 1.021 255 S CB 2.022 65.079 63.200 -0.239 0.000 0.887 255 S HN 0.141 nan 8.310 nan 0.000 0.542 256 V N 2.282 121.878 119.914 -0.529 0.000 2.709 256 V HA 0.529 4.650 4.120 0.001 0.000 0.308 256 V C -1.427 174.325 176.094 -0.570 0.000 1.062 256 V CA -0.679 61.412 62.300 -0.349 0.000 0.901 256 V CB 1.295 33.003 31.823 -0.191 0.000 1.003 256 V HN 0.847 nan 8.190 nan 0.000 0.425 257 Y N 0.859 121.144 120.300 -0.025 0.000 2.576 257 Y HA 0.751 5.302 4.550 0.001 0.000 0.346 257 Y C 0.341 176.229 175.900 -0.019 0.000 1.018 257 Y CA -0.758 57.329 58.100 -0.022 0.000 1.050 257 Y CB 2.536 40.981 38.460 -0.024 0.000 1.280 257 Y HN 0.537 nan 8.280 nan 0.000 0.474 258 S N 0.524 116.308 115.700 0.139 0.000 2.568 258 S HA 0.960 5.430 4.470 0.001 0.000 0.293 258 S C -1.016 173.621 174.600 0.061 0.000 1.089 258 S CA -0.602 57.639 58.200 0.068 0.000 0.945 258 S CB 1.986 65.204 63.200 0.030 0.000 1.077 258 S HN 0.868 nan 8.310 nan 0.000 0.485 259 A N 0.884 123.722 122.820 0.030 0.000 2.536 259 A HA 0.641 4.961 4.320 0.001 0.000 0.293 259 A C -0.767 176.795 177.584 -0.035 0.000 1.119 259 A CA -0.603 51.444 52.037 0.017 0.000 0.654 259 A CB 0.294 19.313 19.000 0.032 0.000 1.291 259 A HN 0.616 nan 8.150 nan 0.000 0.439 260 D N -1.008 119.354 120.400 -0.064 0.000 2.271 260 D HA 0.190 4.830 4.640 0.001 0.000 0.206 260 D C -0.459 175.466 176.300 -0.626 0.000 0.967 260 D CA 1.883 55.706 54.000 -0.294 0.000 0.867 260 D CB 0.125 40.793 40.800 -0.219 0.000 0.960 260 D HN 0.451 nan 8.370 nan 0.000 0.509 261 Y N -1.179 119.130 120.300 0.015 0.000 2.625 261 Y HA 0.456 5.006 4.550 0.001 0.000 0.338 261 Y C -0.626 175.273 175.900 -0.002 0.000 1.123 261 Y CA -1.162 56.953 58.100 0.026 0.000 1.046 261 Y CB 2.378 40.812 38.460 -0.043 0.000 1.299 261 Y HN -0.369 nan 8.280 nan 0.000 0.464 262 V N 2.929 122.952 119.914 0.182 0.000 2.760 262 V HA 0.684 4.805 4.120 0.001 0.000 0.309 262 V C -1.611 174.494 176.094 0.017 0.000 1.077 262 V CA -0.727 61.602 62.300 0.049 0.000 0.910 262 V CB 1.879 33.702 31.823 0.001 0.000 1.008 262 V HN 0.741 nan 8.190 nan 0.000 0.424 263 M N 7.506 127.081 119.600 -0.043 0.000 2.078 263 M HA 0.588 5.068 4.480 0.001 0.000 0.320 263 M C -1.468 174.775 176.300 -0.096 0.000 0.969 263 M CA -0.250 55.007 55.300 -0.071 0.000 0.929 263 M CB 1.292 33.843 32.600 -0.081 0.000 1.504 263 M HN 0.361 nan 8.290 nan 0.000 0.419 264 V N 4.860 124.677 119.914 -0.162 0.000 2.368 264 V HA 0.341 4.462 4.120 0.001 0.000 0.266 264 V C 0.749 176.877 176.094 0.056 0.000 1.045 264 V CA 0.222 62.477 62.300 -0.075 0.000 0.899 264 V CB 0.535 32.294 31.823 -0.106 0.000 1.006 264 V HN 1.011 nan 8.190 nan 0.000 0.470 265 S N 3.502 119.233 115.700 0.052 0.000 2.539 265 S HA 0.348 4.818 4.470 0.001 0.000 0.221 265 S C 0.896 175.579 174.600 0.138 0.000 0.987 265 S CA 0.270 58.525 58.200 0.092 0.000 0.929 265 S CB 0.321 63.544 63.200 0.038 0.000 0.832 265 S HN 0.894 nan 8.310 nan 0.000 0.492 266 A N 2.593 125.479 122.820 0.110 0.000 2.507 266 A HA 0.530 4.850 4.320 0.001 0.000 0.235 266 A C 0.874 178.534 177.584 0.126 0.000 1.070 266 A CA 0.177 52.258 52.037 0.074 0.000 0.768 266 A CB -0.175 18.846 19.000 0.034 0.000 1.011 266 A HN 0.954 nan 8.150 nan 0.000 0.502 267 S N 1.053 116.789 115.700 0.060 0.000 2.589 267 S HA 0.149 4.619 4.470 0.001 0.000 0.265 267 S C 1.121 175.562 174.600 -0.264 0.000 1.342 267 S CA 0.161 58.355 58.200 -0.011 0.000 1.005 267 S CB 0.308 63.551 63.200 0.073 0.000 0.909 267 S HN 1.351 nan 8.310 nan 0.000 0.555 268 L N 2.434 123.304 121.223 -0.590 0.000 2.042 268 L HA 0.090 4.431 4.340 0.001 0.000 0.210 268 L C 2.368 179.108 176.870 -0.218 0.000 1.076 268 L CA 2.562 57.068 54.840 -0.556 0.000 0.749 268 L CB -1.611 40.229 42.059 -0.366 0.000 0.893 268 L HN 0.976 nan 8.230 nan 0.000 0.432 269 G N -1.245 107.506 108.800 -0.081 0.000 2.418 269 G HA2 -0.193 3.767 3.960 0.001 0.000 0.217 269 G HA3 -0.193 3.767 3.960 0.001 0.000 0.217 269 G C 1.526 176.431 174.900 0.008 0.000 1.158 269 G CA 1.044 46.156 45.100 0.020 0.000 0.771 269 G HN 0.355 nan 8.290 nan 0.000 0.545 270 V N 0.940 120.850 119.914 -0.006 0.000 2.358 270 V HA -0.070 4.051 4.120 0.001 0.000 0.246 270 V C 2.874 178.971 176.094 0.005 0.000 1.047 270 V CA 1.180 63.484 62.300 0.007 0.000 1.035 270 V CB -0.344 31.484 31.823 0.008 0.000 0.658 270 V HN 0.342 nan 8.190 nan 0.000 0.452 271 L N -0.444 120.754 121.223 -0.043 0.000 2.131 271 L HA -0.216 4.125 4.340 0.001 0.000 0.210 271 L C 2.385 179.172 176.870 -0.139 0.000 1.092 271 L CA 1.470 56.281 54.840 -0.048 0.000 0.759 271 L CB -0.529 41.438 42.059 -0.154 0.000 0.903 271 L HN 0.405 nan 8.230 nan 0.000 0.435 272 Q N -0.351 119.344 119.800 -0.176 0.000 2.444 272 Q HA 0.003 4.343 4.340 0.001 0.000 0.206 272 Q C 0.771 176.871 176.000 0.166 0.000 0.948 272 Q CA 0.132 55.826 55.803 -0.181 0.000 0.946 272 Q CB 0.252 28.925 28.738 -0.108 0.000 1.027 272 Q HN 0.532 nan 8.270 nan 0.000 0.513 273 S N -1.048 114.716 115.700 0.106 0.000 2.766 273 S HA 0.309 4.779 4.470 0.001 0.000 0.307 273 S C -0.097 174.572 174.600 0.114 0.000 1.121 273 S CA -0.931 57.337 58.200 0.112 0.000 0.980 273 S CB 1.405 64.633 63.200 0.047 0.000 1.159 273 S HN -0.084 nan 8.310 nan 0.000 0.546 274 D N 0.538 120.988 120.400 0.084 0.000 2.738 274 D HA 0.211 4.851 4.640 0.001 0.000 0.246 274 D C 1.024 177.355 176.300 0.052 0.000 1.270 274 D CA -0.165 53.889 54.000 0.090 0.000 0.833 274 D CB 0.332 41.182 40.800 0.084 0.000 1.040 274 D HN 0.397 nan 8.370 nan 0.000 0.487 275 L N 0.158 121.404 121.223 0.039 0.000 2.046 275 L HA 0.012 4.352 4.340 0.001 0.000 0.208 275 L C 0.558 177.425 176.870 -0.006 0.000 1.077 275 L CA 1.555 56.407 54.840 0.020 0.000 0.747 275 L CB 0.076 42.154 42.059 0.031 0.000 0.896 275 L HN -0.018 nan 8.230 nan 0.000 0.432 276 I N 0.457 121.014 120.570 -0.021 0.000 2.321 276 I HA 0.192 4.363 4.170 0.001 0.000 0.291 276 I C -0.090 175.927 176.117 -0.167 0.000 0.998 276 I CA -0.275 60.934 61.300 -0.151 0.000 1.227 276 I CB 1.259 39.091 38.000 -0.279 0.000 1.368 276 I HN 0.183 nan 8.210 nan 0.000 0.466 277 Q N 6.389 126.095 119.800 -0.156 0.000 2.274 277 Q HA 0.406 4.747 4.340 0.001 0.000 0.256 277 Q C -1.553 174.374 176.000 -0.121 0.000 0.927 277 Q CA -0.470 55.306 55.803 -0.045 0.000 0.939 277 Q CB 1.034 29.768 28.738 -0.007 0.000 1.201 277 Q HN 0.445 nan 8.270 nan 0.000 0.426 278 F N 2.849 122.855 119.950 0.093 0.000 2.404 278 F HA 0.435 4.962 4.527 0.001 0.000 0.339 278 F C 0.021 175.914 175.800 0.155 0.000 1.105 278 F CA -0.420 57.682 58.000 0.171 0.000 1.087 278 F CB 1.440 40.559 39.000 0.199 0.000 1.143 278 F HN 0.348 nan 8.300 nan 0.000 0.491 279 K N 4.875 125.461 120.400 0.309 0.000 2.578 279 K HA 0.338 4.659 4.320 0.001 0.000 0.250 279 K C -2.774 173.652 176.600 -0.291 0.000 0.955 279 K CA -1.876 54.442 56.287 0.052 0.000 0.825 279 K CB 2.175 34.677 32.500 0.005 0.000 1.151 279 K HN 0.242 nan 8.250 nan 0.000 0.432 280 P HA 0.075 nan 4.420 nan 0.000 0.275 280 P C -0.687 176.686 177.300 0.122 0.000 1.266 280 P CA -0.452 62.580 63.100 -0.113 0.000 0.793 280 P CB 0.820 32.435 31.700 -0.141 0.000 1.074 281 K N 0.136 120.604 120.400 0.113 0.000 2.440 281 K HA 0.106 4.426 4.320 0.001 0.000 0.270 281 K C 0.465 177.124 176.600 0.099 0.000 0.980 281 K CA -0.129 56.242 56.287 0.139 0.000 0.953 281 K CB -0.196 32.342 32.500 0.064 0.000 0.925 281 K HN 0.359 nan 8.250 nan 0.000 0.497 282 L N 3.081 124.293 121.223 -0.018 0.000 2.473 282 L HA 0.147 4.487 4.340 0.001 0.000 0.268 282 L C -1.897 174.834 176.870 -0.232 0.000 1.215 282 L CA -1.981 52.735 54.840 -0.205 0.000 0.823 282 L CB -0.043 41.737 42.059 -0.465 0.000 1.099 282 L HN 0.407 nan 8.230 nan 0.000 0.483 283 P HA 0.035 nan 4.420 nan 0.000 0.269 283 P C 0.577 177.634 177.300 -0.404 0.000 1.215 283 P CA -0.099 62.792 63.100 -0.348 0.000 0.780 283 P CB 0.514 31.892 31.700 -0.537 0.000 0.898 284 T N 0.919 115.386 114.554 -0.145 0.000 2.737 284 T HA -0.175 4.176 4.350 0.001 0.000 0.269 284 T C 1.451 176.128 174.700 -0.039 0.000 1.040 284 T CA 1.537 63.602 62.100 -0.059 0.000 1.142 284 T CB -0.582 68.310 68.868 0.041 0.000 0.861 284 T HN 0.633 nan 8.240 nan 0.000 0.456 285 W N 2.351 123.644 121.300 -0.011 0.000 2.358 285 W HA -0.082 4.579 4.660 0.001 0.000 0.303 285 W C 1.973 178.449 176.519 -0.072 0.000 1.208 285 W CA 1.252 58.585 57.345 -0.020 0.000 1.274 285 W CB -0.892 28.560 29.460 -0.014 0.000 1.138 285 W HN 0.157 nan 8.180 nan 0.000 0.515 286 K N 1.687 121.541 120.400 -0.909 0.000 2.062 286 K HA -0.091 4.229 4.320 0.001 0.000 0.205 286 K C 1.944 178.266 176.600 -0.464 0.000 1.051 286 K CA 2.222 57.939 56.287 -0.950 0.000 0.941 286 K CB -0.855 30.763 32.500 -1.471 0.000 0.719 286 K HN 0.057 nan 8.250 nan 0.000 0.440 287 V N 1.435 121.143 119.914 -0.343 0.000 2.407 287 V HA -0.193 3.927 4.120 0.001 0.000 0.248 287 V C 2.428 178.544 176.094 0.036 0.000 1.055 287 V CA 2.011 64.239 62.300 -0.120 0.000 1.049 287 V CB -0.478 31.337 31.823 -0.015 0.000 0.662 287 V HN 0.319 nan 8.190 nan 0.000 0.455 288 R N -0.061 120.458 120.500 0.031 0.000 2.092 288 R HA -0.069 4.272 4.340 0.001 0.000 0.231 288 R C 2.442 178.783 176.300 0.068 0.000 1.119 288 R CA 1.351 57.510 56.100 0.098 0.000 0.970 288 R CB -0.524 29.837 30.300 0.101 0.000 0.864 288 R HN 0.535 nan 8.270 nan 0.000 0.440 289 A N 1.319 124.140 122.820 0.003 0.000 1.902 289 A HA -0.138 4.183 4.320 0.001 0.000 0.217 289 A C 2.128 179.655 177.584 -0.095 0.000 1.181 289 A CA 1.112 53.130 52.037 -0.031 0.000 0.623 289 A CB -0.440 18.513 19.000 -0.079 0.000 0.818 289 A HN 0.168 nan 8.150 nan 0.000 0.443 290 I N -1.927 118.515 120.570 -0.213 0.000 2.163 290 I HA -0.299 3.872 4.170 0.001 0.000 0.243 290 I C 2.265 178.199 176.117 -0.305 0.000 1.085 290 I CA 1.633 62.724 61.300 -0.348 0.000 1.347 290 I CB -0.358 37.316 38.000 -0.542 0.000 1.044 290 I HN 0.443 nan 8.210 nan 0.000 0.408 291 Y N 0.327 120.609 120.300 -0.030 0.000 2.516 291 Y HA -0.125 4.425 4.550 0.001 0.000 0.291 291 Y C 2.542 178.458 175.900 0.026 0.000 1.131 291 Y CA 0.639 58.740 58.100 0.002 0.000 1.281 291 Y CB -0.135 38.323 38.460 -0.003 0.000 1.013 291 Y HN 0.219 nan 8.280 nan 0.000 0.554 292 Q N -0.963 118.930 119.800 0.154 0.000 2.331 292 Q HA -0.048 4.293 4.340 0.001 0.000 0.203 292 Q C 0.135 176.198 176.000 0.106 0.000 0.944 292 Q CA 0.262 56.139 55.803 0.123 0.000 0.892 292 Q CB 0.118 28.927 28.738 0.118 0.000 0.983 292 Q HN 0.279 nan 8.270 nan 0.000 0.482 293 F N 1.443 121.354 119.950 -0.064 0.000 2.406 293 F HA 0.070 4.598 4.527 0.001 0.000 0.327 293 F C 0.121 175.890 175.800 -0.052 0.000 1.153 293 F CA -0.406 57.534 58.000 -0.100 0.000 1.218 293 F CB 0.813 39.735 39.000 -0.130 0.000 1.215 293 F HN -0.135 nan 8.300 nan 0.000 0.570 294 D N 2.909 123.137 120.400 -0.286 0.000 2.163 294 D HA 0.297 4.937 4.640 0.001 0.000 0.248 294 D C -0.854 175.446 176.300 -0.000 0.000 1.035 294 D CA -0.240 53.688 54.000 -0.120 0.000 0.872 294 D CB 1.708 42.393 40.800 -0.191 0.000 1.183 294 D HN 0.314 nan 8.370 nan 0.000 0.445 295 M N 2.477 122.095 119.600 0.031 0.000 2.044 295 M HA 0.561 5.041 4.480 0.001 0.000 0.333 295 M C -0.956 175.340 176.300 -0.007 0.000 1.004 295 M CA -0.495 54.834 55.300 0.049 0.000 0.954 295 M CB 0.953 33.594 32.600 0.068 0.000 1.468 295 M HN 0.364 nan 8.290 nan 0.000 0.414 296 A N 4.158 126.929 122.820 -0.082 0.000 2.257 296 A HA 0.859 5.180 4.320 0.001 0.000 0.289 296 A C -0.968 176.454 177.584 -0.271 0.000 1.095 296 A CA -0.649 51.282 52.037 -0.177 0.000 0.836 296 A CB 0.793 19.675 19.000 -0.196 0.000 1.111 296 A HN 0.735 nan 8.150 nan 0.000 0.497 297 V N -0.323 119.457 119.914 -0.223 0.000 2.709 297 V HA 0.483 4.603 4.120 0.001 0.000 0.308 297 V C -1.249 174.803 176.094 -0.070 0.000 1.062 297 V CA -0.371 61.848 62.300 -0.136 0.000 0.901 297 V CB 1.402 33.206 31.823 -0.032 0.000 1.003 297 V HN 0.808 nan 8.190 nan 0.000 0.425 298 Y N 1.968 122.163 120.300 -0.176 0.000 2.322 298 Y HA 0.609 5.160 4.550 0.001 0.000 0.324 298 Y C -0.213 175.760 175.900 0.122 0.000 1.027 298 Y CA -0.178 57.910 58.100 -0.021 0.000 1.179 298 Y CB 1.943 40.395 38.460 -0.013 0.000 1.136 298 Y HN 0.677 nan 8.280 nan 0.000 0.449 299 T N 6.782 121.389 114.554 0.088 0.000 2.756 299 T HA 0.325 4.676 4.350 0.001 0.000 0.290 299 T C -0.674 174.046 174.700 0.033 0.000 0.985 299 T CA -0.814 61.380 62.100 0.157 0.000 0.955 299 T CB 0.476 69.409 68.868 0.108 0.000 0.930 299 T HN 0.475 nan 8.240 nan 0.000 0.451 300 K N 3.780 124.267 120.400 0.145 0.000 2.250 300 K HA 0.380 4.701 4.320 0.001 0.000 0.280 300 K C -0.353 176.167 176.600 -0.134 0.000 1.098 300 K CA -0.264 56.008 56.287 -0.025 0.000 0.916 300 K CB 0.491 33.096 32.500 0.176 0.000 1.209 300 K HN 0.563 nan 8.250 nan 0.000 0.461 301 I N 4.203 124.643 120.570 -0.218 0.000 2.301 301 I HA 0.179 4.350 4.170 0.001 0.000 0.292 301 I C -0.283 175.682 176.117 -0.254 0.000 1.046 301 I CA -0.516 60.696 61.300 -0.147 0.000 1.282 301 I CB 0.199 38.144 38.000 -0.091 0.000 1.409 301 I HN 0.295 nan 8.210 nan 0.000 0.484 302 F N 6.812 126.641 119.950 -0.201 0.000 2.399 302 F HA 0.591 5.118 4.527 0.001 0.000 0.334 302 F C -0.021 175.645 175.800 -0.222 0.000 1.097 302 F CA -0.495 57.352 58.000 -0.255 0.000 1.076 302 F CB 1.138 39.729 39.000 -0.683 0.000 1.162 302 F HN 0.181 nan 8.300 nan 0.000 0.495 303 L N 2.943 124.325 121.223 0.266 0.000 2.408 303 L HA 0.527 4.868 4.340 0.001 0.000 0.268 303 L C -0.798 176.216 176.870 0.240 0.000 0.986 303 L CA -1.017 53.940 54.840 0.194 0.000 0.820 303 L CB 2.114 44.193 42.059 0.032 0.000 1.303 303 L HN 0.367 nan 8.230 nan 0.000 0.411 304 K N 2.218 122.654 120.400 0.061 0.000 2.244 304 K HA 0.701 5.022 4.320 0.001 0.000 0.260 304 K C -1.573 174.861 176.600 -0.276 0.000 0.951 304 K CA -0.093 56.186 56.287 -0.015 0.000 0.826 304 K CB 0.849 33.239 32.500 -0.184 0.000 1.108 304 K HN 0.259 nan 8.250 nan 0.000 0.433 305 F N 4.695 124.817 119.950 0.285 0.000 2.556 305 F HA 0.438 4.965 4.527 0.001 0.000 0.327 305 F C -1.280 174.627 175.800 0.179 0.000 1.059 305 F CA -2.094 56.074 58.000 0.280 0.000 0.953 305 F CB 1.917 41.204 39.000 0.478 0.000 1.227 305 F HN 0.518 nan 8.300 nan 0.000 0.478 306 P HA -0.025 nan 4.420 nan 0.000 0.233 306 P C -0.639 176.747 177.300 0.143 0.000 1.167 306 P CA 0.943 64.146 63.100 0.172 0.000 0.770 306 P CB 0.395 32.168 31.700 0.121 0.000 0.837 307 R N -1.943 118.666 120.500 0.182 0.000 2.692 307 R HA 0.494 4.834 4.340 0.001 0.000 0.269 307 R C -1.052 175.214 176.300 -0.057 0.000 1.030 307 R CA -1.035 55.086 56.100 0.036 0.000 0.882 307 R CB 1.021 31.320 30.300 -0.002 0.000 1.250 307 R HN -0.283 nan 8.270 nan 0.000 0.465 308 K N 1.070 121.234 120.400 -0.394 0.000 2.118 308 K HA 0.328 4.648 4.320 0.001 0.000 0.264 308 K C -0.265 175.796 176.600 -0.899 0.000 1.000 308 K CA -0.308 55.282 56.287 -1.160 0.000 0.929 308 K CB 0.623 32.336 32.500 -1.311 0.000 1.021 308 K HN 0.655 nan 8.250 nan 0.000 0.463 309 F N -1.889 117.405 119.950 -1.093 0.000 2.974 309 F HA 0.283 4.810 4.527 0.001 0.000 0.357 309 F C -0.485 174.834 175.800 -0.802 0.000 1.114 309 F CA -1.278 56.305 58.000 -0.695 0.000 1.099 309 F CB -0.198 38.503 39.000 -0.498 0.000 1.205 309 F HN 0.475 nan 8.300 nan 0.000 0.535 310 W N 1.700 122.246 121.300 -1.255 0.000 2.497 310 W HA 0.891 5.552 4.660 0.001 0.000 0.359 310 W C -2.855 173.267 176.519 -0.662 0.000 1.131 310 W CA -2.979 53.623 57.345 -1.239 0.000 1.280 310 W CB -0.649 27.966 29.460 -1.408 0.000 1.319 310 W HN -0.321 nan 8.180 nan 0.000 0.626 311 P HA 0.182 nan 4.420 nan 0.000 0.272 311 P C -0.964 176.291 177.300 -0.076 0.000 1.223 311 P CA -0.121 62.884 63.100 -0.159 0.000 0.784 311 P CB 0.839 32.504 31.700 -0.058 0.000 0.923 312 E N 0.081 120.214 120.200 -0.112 0.000 2.312 312 E HA 0.696 5.046 4.350 0.001 0.000 0.267 312 E C -0.316 176.238 176.600 -0.077 0.000 0.894 312 E CA -0.820 55.540 56.400 -0.066 0.000 0.773 312 E CB 2.037 31.681 29.700 -0.093 0.000 1.241 312 E HN 0.690 nan 8.360 nan 0.000 0.432 313 G N 1.504 110.260 108.800 -0.075 0.000 2.359 313 G HA2 -0.092 3.868 3.960 0.001 0.000 0.303 313 G HA3 -0.092 3.868 3.960 0.001 0.000 0.303 313 G C -1.240 173.581 174.900 -0.131 0.000 1.293 313 G CA -1.063 43.982 45.100 -0.091 0.000 0.964 313 G HN 0.432 nan 8.290 nan 0.000 0.531 314 K N 0.439 120.736 120.400 -0.170 0.000 2.472 314 K HA 0.387 4.707 4.320 0.001 0.000 0.280 314 K C 1.497 177.824 176.600 -0.454 0.000 1.028 314 K CA 1.600 57.702 56.287 -0.308 0.000 1.045 314 K CB -0.173 32.138 32.500 -0.314 0.000 0.902 314 K HN 2.351 nan 8.250 nan 0.000 0.478 315 G N 4.049 112.516 108.800 -0.555 0.000 2.184 315 G HA2 -0.273 3.687 3.960 0.001 0.000 0.264 315 G HA3 -0.273 3.687 3.960 0.001 0.000 0.264 315 G C 0.751 175.621 174.900 -0.049 0.000 0.975 315 G CA 0.203 45.045 45.100 -0.431 0.000 0.642 315 G HN 0.674 nan 8.290 nan 0.000 0.536 316 R N 0.418 120.874 120.500 -0.073 0.000 2.299 316 R HA 0.157 4.498 4.340 0.001 0.000 0.197 316 R C 1.991 178.318 176.300 0.045 0.000 0.971 316 R CA 0.914 57.019 56.100 0.009 0.000 1.030 316 R CB -0.367 29.913 30.300 -0.033 0.000 0.932 316 R HN 0.764 nan 8.270 nan 0.000 0.477 317 E N 0.031 120.185 120.200 -0.076 0.000 2.070 317 E HA -0.137 4.213 4.350 0.001 0.000 0.197 317 E C -0.558 175.807 176.600 -0.392 0.000 1.004 317 E CA 1.046 57.241 56.400 -0.342 0.000 0.805 317 E CB 0.130 29.461 29.700 -0.615 0.000 0.744 317 E HN 0.096 nan 8.360 nan 0.000 0.451 318 F N -0.008 120.056 119.950 0.190 0.000 2.482 318 F HA 0.386 4.914 4.527 0.001 0.000 0.331 318 F C -0.400 175.619 175.800 0.366 0.000 1.115 318 F CA -1.211 56.920 58.000 0.218 0.000 0.955 318 F CB 1.456 40.611 39.000 0.258 0.000 1.136 318 F HN -0.089 nan 8.300 nan 0.000 0.452 319 F N 0.987 121.130 119.950 0.322 0.000 2.626 319 F HA 0.876 5.403 4.527 0.001 0.000 0.311 319 F C -1.980 174.030 175.800 0.350 0.000 1.088 319 F CA -1.395 56.796 58.000 0.318 0.000 0.949 319 F CB 1.444 40.659 39.000 0.358 0.000 1.322 319 F HN 0.165 nan 8.300 nan 0.000 0.461 320 L N 1.948 123.460 121.223 0.481 0.000 2.354 320 L HA 0.449 4.790 4.340 0.001 0.000 0.269 320 L C -1.641 175.544 176.870 0.526 0.000 1.005 320 L CA -1.195 53.867 54.840 0.371 0.000 0.819 320 L CB 2.370 44.552 42.059 0.206 0.000 1.311 320 L HN 0.709 nan 8.230 nan 0.000 0.423 321 Y N 1.721 122.217 120.300 0.326 0.000 2.369 321 Y HA 0.554 5.105 4.550 0.001 0.000 0.337 321 Y C 0.071 176.110 175.900 0.231 0.000 0.961 321 Y CA -1.376 56.895 58.100 0.286 0.000 1.186 321 Y CB 1.533 40.179 38.460 0.310 0.000 1.139 321 Y HN 0.559 nan 8.280 nan 0.000 0.494 322 A N 5.137 127.895 122.820 -0.103 0.000 3.004 322 A HA 0.341 4.661 4.320 0.001 0.000 0.286 322 A C 0.485 177.841 177.584 -0.380 0.000 1.632 322 A CA -0.046 51.915 52.037 -0.126 0.000 1.339 322 A CB -0.826 18.254 19.000 0.134 0.000 1.136 322 A HN 0.656 nan 8.150 nan 0.000 0.577 323 S N 0.768 116.183 115.700 -0.476 0.000 2.585 323 S HA 0.202 4.673 4.470 0.001 0.000 0.273 323 S C 1.653 176.191 174.600 -0.102 0.000 1.339 323 S CA 0.126 58.136 58.200 -0.316 0.000 1.028 323 S CB 0.520 63.726 63.200 0.011 0.000 0.906 323 S HN 1.077 nan 8.310 nan 0.000 0.528 324 S N 2.841 118.511 115.700 -0.049 0.000 2.522 324 S HA 0.044 4.514 4.470 0.001 0.000 0.227 324 S C 0.768 175.357 174.600 -0.017 0.000 0.986 324 S CA 0.041 58.231 58.200 -0.018 0.000 0.929 324 S CB -0.191 63.006 63.200 -0.005 0.000 0.769 324 S HN 0.717 nan 8.310 nan 0.000 0.529 325 R N 2.052 122.538 120.500 -0.023 0.000 2.215 325 R HA 0.325 4.666 4.340 0.001 0.000 0.337 325 R C -0.132 176.171 176.300 0.005 0.000 1.010 325 R CA -0.714 55.364 56.100 -0.038 0.000 0.871 325 R CB 0.518 30.737 30.300 -0.135 0.000 1.134 325 R HN 0.234 nan 8.270 nan 0.000 0.477 326 R N 2.897 123.400 120.500 0.004 0.000 2.537 326 R HA -0.011 4.329 4.340 0.001 0.000 0.281 326 R C 0.547 176.832 176.300 -0.026 0.000 0.988 326 R CA 1.835 57.941 56.100 0.010 0.000 1.077 326 R CB 0.222 30.555 30.300 0.056 0.000 0.932 326 R HN 0.997 nan 8.270 nan 0.000 0.409 327 G N 2.933 111.608 108.800 -0.209 0.000 2.162 327 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 327 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 327 G C -0.447 174.254 174.900 -0.331 0.000 0.976 327 G CA 0.391 45.166 45.100 -0.542 0.000 0.655 327 G HN 0.684 nan 8.290 nan 0.000 0.533 328 Y N 1.226 121.370 120.300 -0.260 0.000 2.486 328 Y HA 0.457 5.008 4.550 0.001 0.000 0.348 328 Y C 1.118 176.996 175.900 -0.036 0.000 1.000 328 Y CA -1.111 56.874 58.100 -0.192 0.000 1.253 328 Y CB -0.540 37.921 38.460 0.002 0.000 1.140 328 Y HN 0.354 nan 8.280 nan 0.000 0.526 329 Y N 3.110 123.194 120.300 -0.360 0.000 2.958 329 Y HA -0.324 4.226 4.550 0.001 0.000 0.212 329 Y C 1.544 177.395 175.900 -0.082 0.000 1.168 329 Y CA 0.542 58.439 58.100 -0.339 0.000 0.896 329 Y CB -1.044 37.210 38.460 -0.345 0.000 1.183 329 Y HN 0.841 nan 8.280 nan 0.000 0.476 330 G N -0.671 108.058 108.800 -0.117 0.000 2.656 330 G HA2 0.235 4.195 3.960 0.001 0.000 0.211 330 G HA3 0.235 4.195 3.960 0.001 0.000 0.211 330 G C 0.127 175.040 174.900 0.022 0.000 1.137 330 G CA 0.469 45.577 45.100 0.013 0.000 0.802 330 G HN 0.195 nan 8.290 nan 0.000 0.527 331 V N 1.104 120.876 119.914 -0.237 0.000 2.334 331 V HA 0.491 4.612 4.120 0.001 0.000 0.281 331 V C -1.082 174.742 176.094 -0.449 0.000 1.016 331 V CA -1.004 61.139 62.300 -0.262 0.000 0.832 331 V CB 0.764 32.318 31.823 -0.449 0.000 0.999 331 V HN 0.271 nan 8.190 nan 0.000 0.439 332 W N 2.703 123.732 121.300 -0.451 0.000 2.647 332 W HA 0.743 5.403 4.660 0.001 0.000 0.353 332 W C 0.046 176.165 176.519 -0.668 0.000 1.080 332 W CA -0.481 56.418 57.345 -0.744 0.000 1.208 332 W CB 1.432 29.925 29.460 -1.612 0.000 1.396 332 W HN 0.425 nan 8.180 nan 0.000 0.573 333 Q N 1.748 121.309 119.800 -0.398 0.000 2.315 333 Q HA 0.347 4.688 4.340 0.001 0.000 0.273 333 Q C -1.363 174.202 176.000 -0.726 0.000 1.053 333 Q CA -0.750 54.758 55.803 -0.492 0.000 0.817 333 Q CB 2.169 30.680 28.738 -0.379 0.000 1.326 333 Q HN 0.551 nan 8.270 nan 0.000 0.423 334 E N 2.279 122.110 120.200 -0.615 0.000 2.199 334 E HA 0.333 4.683 4.350 0.001 0.000 0.269 334 E C -1.171 175.089 176.600 -0.567 0.000 0.899 334 E CA -0.587 55.479 56.400 -0.557 0.000 0.772 334 E CB 0.824 30.346 29.700 -0.297 0.000 1.155 334 E HN 0.514 nan 8.360 nan 0.000 0.408 335 F N 1.812 121.727 119.950 -0.060 0.000 2.916 335 F HA 0.153 4.680 4.527 0.001 0.000 0.294 335 F C 1.327 177.050 175.800 -0.127 0.000 1.189 335 F CA -0.422 57.485 58.000 -0.155 0.000 1.369 335 F CB 0.094 39.114 39.000 0.032 0.000 0.961 335 F HN 0.669 nan 8.300 nan 0.000 0.508 336 E N 0.511 120.740 120.200 0.048 0.000 2.130 336 E HA -0.248 4.102 4.350 0.001 0.000 0.196 336 E C 1.430 177.991 176.600 -0.064 0.000 0.998 336 E CA 1.417 57.836 56.400 0.030 0.000 0.806 336 E CB -0.215 29.492 29.700 0.011 0.000 0.738 336 E HN 0.482 nan 8.360 nan 0.000 0.459 337 K N 0.339 120.618 120.400 -0.203 0.000 2.044 337 K HA -0.084 4.236 4.320 0.001 0.000 0.204 337 K C 2.302 178.566 176.600 -0.559 0.000 1.049 337 K CA 1.506 57.601 56.287 -0.320 0.000 0.945 337 K CB -0.009 32.216 32.500 -0.458 0.000 0.724 337 K HN 0.026 nan 8.250 nan 0.000 0.440 338 Q N -0.409 118.886 119.800 -0.841 0.000 2.096 338 Q HA -0.029 4.311 4.340 0.001 0.000 0.197 338 Q C 0.050 175.644 176.000 -0.677 0.000 0.964 338 Q CA 1.240 56.411 55.803 -1.054 0.000 0.838 338 Q CB 0.228 28.052 28.738 -1.522 0.000 0.906 338 Q HN 0.381 nan 8.270 nan 0.000 0.444 339 Y N -1.487 118.782 120.300 -0.052 0.000 2.490 339 Y HA 0.294 4.845 4.550 0.001 0.000 0.346 339 Y C -1.973 173.964 175.900 0.061 0.000 1.023 339 Y CA -2.148 55.955 58.100 0.004 0.000 1.142 339 Y CB 1.230 39.680 38.460 -0.016 0.000 1.126 339 Y HN 0.072 nan 8.280 nan 0.000 0.647 340 P HA -0.233 nan 4.420 nan 0.000 0.218 340 P C 0.986 178.352 177.300 0.111 0.000 1.150 340 P CA 1.792 64.953 63.100 0.100 0.000 0.841 340 P CB 0.391 32.129 31.700 0.063 0.000 0.784 341 D N -2.156 118.314 120.400 0.118 0.000 2.369 341 D HA 0.176 4.817 4.640 0.001 0.000 0.211 341 D C 1.705 178.074 176.300 0.115 0.000 1.077 341 D CA 0.110 54.164 54.000 0.089 0.000 0.842 341 D CB -0.318 40.518 40.800 0.060 0.000 0.947 341 D HN -0.065 nan 8.370 nan 0.000 0.509 342 A N 0.688 123.613 122.820 0.175 0.000 1.968 342 A HA -0.061 4.259 4.320 0.001 0.000 0.217 342 A C 0.863 178.597 177.584 0.250 0.000 1.169 342 A CA 0.694 52.841 52.037 0.183 0.000 0.638 342 A CB -0.242 18.858 19.000 0.167 0.000 0.812 342 A HN 0.276 nan 8.150 nan 0.000 0.446 343 N N -1.696 117.221 118.700 0.362 0.000 2.783 343 N HA -0.119 4.622 4.740 0.001 0.000 0.247 343 N C -0.734 175.190 175.510 0.689 0.000 1.089 343 N CA 1.025 54.403 53.050 0.546 0.000 0.690 343 N CB -1.862 36.861 38.487 0.393 0.000 0.991 343 N HN 0.265 nan 8.380 nan 0.000 0.552 344 V N 0.612 120.888 119.914 0.603 0.000 2.628 344 V HA 0.614 4.735 4.120 0.001 0.000 0.306 344 V C 0.599 176.946 176.094 0.422 0.000 1.045 344 V CA -0.697 61.953 62.300 0.583 0.000 0.905 344 V CB 2.568 34.771 31.823 0.634 0.000 0.997 344 V HN 0.137 nan 8.190 nan 0.000 0.436 345 L N 3.919 125.346 121.223 0.340 0.000 2.323 345 L HA 0.670 5.010 4.340 0.001 0.000 0.265 345 L C -1.264 175.711 176.870 0.176 0.000 1.012 345 L CA -0.932 53.938 54.840 0.051 0.000 0.820 345 L CB 2.182 44.309 42.059 0.114 0.000 1.334 345 L HN 0.461 nan 8.230 nan 0.000 0.427 346 L N 2.264 123.430 121.223 -0.095 0.000 2.372 346 L HA 0.613 4.954 4.340 0.001 0.000 0.274 346 L C -1.234 175.365 176.870 -0.452 0.000 0.988 346 L CA -0.328 54.352 54.840 -0.266 0.000 0.833 346 L CB 1.769 43.709 42.059 -0.197 0.000 1.236 346 L HN 0.296 nan 8.230 nan 0.000 0.410 347 V N 4.920 124.444 119.914 -0.649 0.000 2.513 347 V HA 0.711 4.832 4.120 0.001 0.000 0.299 347 V C -0.308 175.447 176.094 -0.564 0.000 1.035 347 V CA 0.065 61.745 62.300 -1.033 0.000 0.889 347 V CB 2.089 32.797 31.823 -1.858 0.000 0.988 347 V HN 0.936 nan 8.190 nan 0.000 0.440 348 T N 6.496 120.766 114.554 -0.473 0.000 2.823 348 T HA 0.690 5.041 4.350 0.001 0.000 0.279 348 T C -0.406 174.143 174.700 -0.251 0.000 0.998 348 T CA -0.257 61.653 62.100 -0.317 0.000 0.994 348 T CB 1.439 70.171 68.868 -0.228 0.000 0.960 348 T HN 1.013 nan 8.240 nan 0.000 0.448 349 V N 0.431 120.224 119.914 -0.202 0.000 3.141 349 V HA 1.034 5.154 4.120 0.001 0.000 0.312 349 V C -0.283 175.787 176.094 -0.039 0.000 1.157 349 V CA -0.908 61.327 62.300 -0.109 0.000 1.041 349 V CB 1.822 33.521 31.823 -0.206 0.000 1.071 349 V HN 1.046 nan 8.190 nan 0.000 0.441 350 T N -2.650 111.940 114.554 0.060 0.000 2.754 350 T HA 0.642 4.992 4.350 0.001 0.000 0.296 350 T C -0.025 174.680 174.700 0.010 0.000 1.205 350 T CA 0.516 62.642 62.100 0.043 0.000 1.009 350 T CB 1.415 70.337 68.868 0.089 0.000 1.368 350 T HN 1.681 nan 8.240 nan 0.000 0.509 351 D N 0.339 120.714 120.400 -0.041 0.000 3.574 351 D HA -0.278 4.362 4.640 0.001 0.000 0.153 351 D C 1.289 177.514 176.300 -0.125 0.000 0.965 351 D CA 2.156 56.106 54.000 -0.084 0.000 1.047 351 D CB -1.031 39.758 40.800 -0.018 0.000 0.492 351 D HN 0.832 nan 8.370 nan 0.000 0.492 352 E N -0.320 119.828 120.200 -0.085 0.000 2.085 352 E HA -0.219 4.131 4.350 0.001 0.000 0.194 352 E C 1.966 178.508 176.600 -0.095 0.000 0.994 352 E CA 1.354 57.692 56.400 -0.103 0.000 0.801 352 E CB -0.159 29.509 29.700 -0.053 0.000 0.743 352 E HN 0.351 nan 8.360 nan 0.000 0.453 353 E N 0.341 120.504 120.200 -0.062 0.000 2.106 353 E HA -0.104 4.247 4.350 0.001 0.000 0.192 353 E C 2.234 178.786 176.600 -0.080 0.000 0.984 353 E CA 0.612 56.967 56.400 -0.076 0.000 0.806 353 E CB -0.114 29.511 29.700 -0.125 0.000 0.750 353 E HN 0.070 nan 8.360 nan 0.000 0.458 354 S N 0.757 116.409 115.700 -0.080 0.000 2.356 354 S HA -0.113 4.358 4.470 0.001 0.000 0.223 354 S C 1.910 176.466 174.600 -0.074 0.000 1.032 354 S CA 0.909 59.080 58.200 -0.048 0.000 1.005 354 S CB -0.104 63.075 63.200 -0.035 0.000 0.867 354 S HN 0.245 nan 8.310 nan 0.000 0.449 355 R N 0.737 121.085 120.500 -0.253 0.000 2.096 355 R HA -0.016 4.325 4.340 0.001 0.000 0.235 355 R C 2.582 178.821 176.300 -0.100 0.000 1.127 355 R CA 1.079 56.922 56.100 -0.429 0.000 0.968 355 R CB -0.238 29.539 30.300 -0.871 0.000 0.861 355 R HN 0.316 nan 8.270 nan 0.000 0.440 356 R N 1.068 121.529 120.500 -0.064 0.000 2.066 356 R HA -0.073 4.267 4.340 0.001 0.000 0.232 356 R C 2.187 178.531 176.300 0.074 0.000 1.131 356 R CA 1.313 57.426 56.100 0.021 0.000 0.955 356 R CB -0.180 30.129 30.300 0.014 0.000 0.851 356 R HN 0.140 nan 8.270 nan 0.000 0.432 357 I N 0.958 121.566 120.570 0.063 0.000 2.286 357 I HA -0.226 3.944 4.170 0.001 0.000 0.248 357 I C 2.021 178.213 176.117 0.125 0.000 1.115 357 I CA 1.335 62.694 61.300 0.098 0.000 1.392 357 I CB -0.214 37.833 38.000 0.078 0.000 1.065 357 I HN 0.303 nan 8.210 nan 0.000 0.418 358 E N 0.438 120.733 120.200 0.158 0.000 2.265 358 E HA -0.244 4.106 4.350 0.001 0.000 0.196 358 E C 1.698 178.412 176.600 0.190 0.000 0.996 358 E CA 0.890 57.411 56.400 0.203 0.000 0.832 358 E CB -0.055 29.850 29.700 0.343 0.000 0.756 358 E HN 0.629 nan 8.360 nan 0.000 0.491 359 Q N 0.343 120.262 119.800 0.198 0.000 2.360 359 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 359 Q C 0.519 176.589 176.000 0.117 0.000 0.915 359 Q CA 0.061 55.965 55.803 0.168 0.000 0.943 359 Q CB 0.311 29.167 28.738 0.197 0.000 1.064 359 Q HN 0.303 nan 8.270 nan 0.000 0.511 360 Q N -0.386 119.480 119.800 0.109 0.000 2.445 360 Q HA 0.525 4.865 4.340 0.001 0.000 0.281 360 Q C -0.467 175.583 176.000 0.083 0.000 1.101 360 Q CA -0.882 54.976 55.803 0.092 0.000 0.833 360 Q CB 1.302 30.098 28.738 0.097 0.000 1.416 360 Q HN -0.004 nan 8.270 nan 0.000 0.451 361 S N 0.272 116.015 115.700 0.072 0.000 2.593 361 S HA 0.042 4.512 4.470 0.001 0.000 0.269 361 S C 0.101 174.742 174.600 0.067 0.000 1.334 361 S CA -0.056 58.182 58.200 0.063 0.000 1.015 361 S CB 0.598 63.830 63.200 0.053 0.000 0.912 361 S HN 0.664 nan 8.310 nan 0.000 0.541 362 D N 0.710 121.146 120.400 0.060 0.000 2.144 362 D HA -0.121 4.520 4.640 0.001 0.000 0.199 362 D C 1.759 178.094 176.300 0.058 0.000 0.984 362 D CA 1.534 55.571 54.000 0.061 0.000 0.834 362 D CB -0.360 40.473 40.800 0.056 0.000 0.955 362 D HN 0.879 nan 8.370 nan 0.000 0.465 363 E N 0.301 120.533 120.200 0.053 0.000 2.110 363 E HA -0.262 4.089 4.350 0.001 0.000 0.193 363 E C 1.902 178.536 176.600 0.056 0.000 0.988 363 E CA 1.016 57.446 56.400 0.049 0.000 0.804 363 E CB 0.111 29.837 29.700 0.043 0.000 0.745 363 E HN 0.053 nan 8.360 nan 0.000 0.458 364 Q N 0.105 119.945 119.800 0.066 0.000 2.119 364 Q HA -0.089 4.251 4.340 0.001 0.000 0.201 364 Q C 1.945 178.001 176.000 0.094 0.000 0.972 364 Q CA 2.221 58.071 55.803 0.079 0.000 0.847 364 Q CB -0.318 28.471 28.738 0.087 0.000 0.903 364 Q HN 0.208 nan 8.270 nan 0.000 0.433 365 T N 0.208 114.820 114.554 0.096 0.000 2.777 365 T HA -0.142 4.209 4.350 0.001 0.000 0.266 365 T C 1.566 176.289 174.700 0.037 0.000 1.040 365 T CA 1.509 63.675 62.100 0.109 0.000 1.141 365 T CB -0.207 68.730 68.868 0.115 0.000 0.868 365 T HN 0.347 nan 8.240 nan 0.000 0.444 366 K N 1.101 121.522 120.400 0.035 0.000 2.097 366 K HA 0.011 4.331 4.320 0.001 0.000 0.206 366 K C 2.419 179.030 176.600 0.017 0.000 1.049 366 K CA 1.145 57.442 56.287 0.016 0.000 0.933 366 K CB -0.296 32.222 32.500 0.030 0.000 0.717 366 K HN 0.261 nan 8.250 nan 0.000 0.442 367 A N 1.263 124.106 122.820 0.038 0.000 1.902 367 A HA -0.188 4.133 4.320 0.001 0.000 0.217 367 A C 1.857 179.466 177.584 0.043 0.000 1.181 367 A CA 1.731 53.795 52.037 0.045 0.000 0.623 367 A CB -0.498 18.537 19.000 0.058 0.000 0.818 367 A HN 0.487 nan 8.150 nan 0.000 0.443 368 E N -0.342 119.892 120.200 0.057 0.000 2.077 368 E HA -0.161 4.189 4.350 0.001 0.000 0.193 368 E C 1.870 178.417 176.600 -0.088 0.000 0.989 368 E CA 1.273 57.728 56.400 0.092 0.000 0.800 368 E CB -0.301 29.541 29.700 0.237 0.000 0.746 368 E HN 0.703 nan 8.360 nan 0.000 0.452 369 I N 0.629 121.032 120.570 -0.278 0.000 2.226 369 I HA -0.273 3.898 4.170 0.001 0.000 0.245 369 I C 2.292 178.361 176.117 -0.080 0.000 1.100 369 I CA 0.676 61.748 61.300 -0.381 0.000 1.374 369 I CB -0.152 37.649 38.000 -0.332 0.000 1.057 369 I HN 0.181 nan 8.210 nan 0.000 0.413 370 M N -0.083 119.516 119.600 -0.002 0.000 2.159 370 M HA -0.230 4.250 4.480 0.001 0.000 0.263 370 M C 2.252 178.548 176.300 -0.005 0.000 1.063 370 M CA 1.723 57.042 55.300 0.033 0.000 1.110 370 M CB -1.243 31.385 32.600 0.047 0.000 1.374 370 M HN 0.316 nan 8.290 nan 0.000 0.411 371 Q N -0.572 119.235 119.800 0.012 0.000 2.084 371 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 371 Q C 2.251 178.255 176.000 0.008 0.000 0.978 371 Q CA 1.455 57.278 55.803 0.033 0.000 0.844 371 Q CB -0.159 28.636 28.738 0.095 0.000 0.898 371 Q HN 0.326 nan 8.270 nan 0.000 0.426 372 V N 1.145 121.047 119.914 -0.018 0.000 2.295 372 V HA -0.279 3.842 4.120 0.001 0.000 0.246 372 V C 2.215 178.133 176.094 -0.293 0.000 1.049 372 V CA 1.636 63.843 62.300 -0.154 0.000 1.024 372 V CB -0.493 31.221 31.823 -0.182 0.000 0.648 372 V HN 0.354 nan 8.190 nan 0.000 0.447 373 L N -0.722 120.387 121.223 -0.189 0.000 2.131 373 L HA -0.170 4.170 4.340 0.001 0.000 0.210 373 L C 2.714 179.526 176.870 -0.096 0.000 1.092 373 L CA 1.533 56.279 54.840 -0.155 0.000 0.759 373 L CB -0.528 41.504 42.059 -0.045 0.000 0.903 373 L HN 0.236 nan 8.230 nan 0.000 0.435 374 R N -0.102 120.336 120.500 -0.103 0.000 2.115 374 R HA -0.120 4.220 4.340 0.001 0.000 0.230 374 R C 2.205 178.475 176.300 -0.050 0.000 1.111 374 R CA 1.008 57.063 56.100 -0.076 0.000 0.976 374 R CB -0.054 30.211 30.300 -0.058 0.000 0.870 374 R HN 0.322 nan 8.270 nan 0.000 0.445 375 K N -0.085 120.277 120.400 -0.064 0.000 2.167 375 K HA 0.034 4.354 4.320 0.001 0.000 0.203 375 K C 1.977 178.532 176.600 -0.076 0.000 1.052 375 K CA 0.969 57.244 56.287 -0.019 0.000 0.956 375 K CB 0.105 32.645 32.500 0.066 0.000 0.735 375 K HN 0.091 nan 8.250 nan 0.000 0.451 376 M N -0.411 119.026 119.600 -0.271 0.000 2.175 376 M HA -0.066 4.414 4.480 0.001 0.000 0.264 376 M C 0.113 176.015 176.300 -0.664 0.000 1.063 376 M CA 1.486 56.464 55.300 -0.536 0.000 1.119 376 M CB 0.249 32.175 32.600 -1.124 0.000 1.377 376 M HN -0.034 nan 8.290 nan 0.000 0.415 377 F N -0.538 119.361 119.950 -0.086 0.000 2.471 377 F HA 0.289 4.817 4.527 0.001 0.000 0.318 377 F C -1.775 174.002 175.800 -0.038 0.000 1.308 377 F CA -1.946 56.035 58.000 -0.031 0.000 1.162 377 F CB 0.128 39.118 39.000 -0.017 0.000 1.383 377 F HN -0.076 nan 8.300 nan 0.000 0.552 378 P HA -0.126 nan 4.420 nan 0.000 0.219 378 P C 1.755 179.083 177.300 0.047 0.000 1.146 378 P CA 1.172 64.296 63.100 0.040 0.000 0.808 378 P CB 0.217 31.932 31.700 0.025 0.000 0.779 379 G N -1.041 107.804 108.800 0.076 0.000 2.848 379 G HA2 -0.054 3.906 3.960 0.001 0.000 0.208 379 G HA3 -0.054 3.906 3.960 0.001 0.000 0.208 379 G C 0.671 175.592 174.900 0.035 0.000 1.152 379 G CA 0.212 45.342 45.100 0.050 0.000 0.789 379 G HN 0.182 nan 8.290 nan 0.000 0.531 380 K N 0.629 121.056 120.400 0.044 0.000 2.166 380 K HA 0.276 4.597 4.320 0.001 0.000 0.245 380 K C -1.389 175.172 176.600 -0.065 0.000 0.967 380 K CA -0.871 55.409 56.287 -0.011 0.000 0.863 380 K CB 1.824 34.319 32.500 -0.009 0.000 1.107 380 K HN -0.053 nan 8.250 nan 0.000 0.436 381 D N 1.960 122.308 120.400 -0.087 0.000 2.411 381 D HA 0.122 4.762 4.640 0.001 0.000 0.225 381 D C -0.829 175.358 176.300 -0.189 0.000 1.156 381 D CA -0.443 53.495 54.000 -0.103 0.000 0.874 381 D CB 0.386 41.144 40.800 -0.070 0.000 1.034 381 D HN 0.028 nan 8.370 nan 0.000 0.502 382 V N 7.034 126.777 119.914 -0.284 0.000 2.432 382 V HA 0.275 4.396 4.120 0.001 0.000 0.271 382 V C -1.617 174.269 176.094 -0.346 0.000 1.046 382 V CA -1.202 60.752 62.300 -0.578 0.000 0.945 382 V CB 1.021 32.395 31.823 -0.748 0.000 0.992 382 V HN 0.526 nan 8.190 nan 0.000 0.471 383 P HA 0.215 nan 4.420 nan 0.000 0.275 383 P C -0.628 176.760 177.300 0.147 0.000 1.228 383 P CA -0.554 62.550 63.100 0.005 0.000 0.786 383 P CB 0.820 32.602 31.700 0.137 0.000 0.927 384 D N 0.425 120.904 120.400 0.132 0.000 2.443 384 D HA 0.197 4.837 4.640 0.001 0.000 0.239 384 D C 0.560 176.991 176.300 0.219 0.000 1.136 384 D CA 0.474 54.569 54.000 0.158 0.000 0.879 384 D CB 0.398 41.246 40.800 0.080 0.000 1.195 384 D HN 0.369 nan 8.370 nan 0.000 0.443 385 A N 1.612 124.505 122.820 0.121 0.000 2.462 385 A HA 0.255 4.576 4.320 0.001 0.000 0.243 385 A C 1.265 178.782 177.584 -0.112 0.000 1.076 385 A CA -0.022 51.835 52.037 -0.299 0.000 0.773 385 A CB 0.129 18.832 19.000 -0.496 0.000 1.010 385 A HN 0.617 nan 8.150 nan 0.000 0.493 386 T N -1.380 113.106 114.554 -0.113 0.000 3.060 386 T HA 0.259 4.610 4.350 0.001 0.000 0.249 386 T C 0.031 174.702 174.700 -0.047 0.000 1.079 386 T CA 0.633 62.707 62.100 -0.044 0.000 1.013 386 T CB -0.065 68.788 68.868 -0.025 0.000 0.975 386 T HN 0.623 nan 8.240 nan 0.000 0.518 387 D N -0.276 120.094 120.400 -0.048 0.000 2.655 387 D HA 0.621 5.261 4.640 0.001 0.000 0.229 387 D C -1.797 174.647 176.300 0.240 0.000 1.229 387 D CA -0.706 53.331 54.000 0.062 0.000 0.807 387 D CB 2.537 43.291 40.800 -0.077 0.000 1.514 387 D HN 0.253 nan 8.370 nan 0.000 0.444 388 I N 1.768 122.517 120.570 0.299 0.000 2.827 388 I HA 0.552 4.722 4.170 0.001 0.000 0.298 388 I C -2.086 174.111 176.117 0.133 0.000 1.235 388 I CA -0.953 60.468 61.300 0.202 0.000 1.021 388 I CB 1.946 39.994 38.000 0.081 0.000 1.259 388 I HN 0.301 nan 8.210 nan 0.000 0.427 389 L N 8.232 129.382 121.223 -0.121 0.000 2.376 389 L HA 0.629 4.969 4.340 0.001 0.000 0.275 389 L C -1.675 175.181 176.870 -0.024 0.000 0.987 389 L CA -0.400 54.355 54.840 -0.142 0.000 0.828 389 L CB 1.722 43.481 42.059 -0.501 0.000 1.249 389 L HN 0.322 nan 8.230 nan 0.000 0.409 390 V N 6.926 126.853 119.914 0.021 0.000 2.304 390 V HA 0.465 4.585 4.120 0.001 0.000 0.278 390 V C -2.090 174.034 176.094 0.050 0.000 1.018 390 V CA -1.284 61.048 62.300 0.053 0.000 0.814 390 V CB 1.092 32.952 31.823 0.061 0.000 1.021 390 V HN 0.716 nan 8.190 nan 0.000 0.440 391 P HA 0.330 nan 4.420 nan 0.000 0.271 391 P C -0.240 177.069 177.300 0.014 0.000 1.216 391 P CA -0.215 62.879 63.100 -0.011 0.000 0.776 391 P CB 0.502 32.277 31.700 0.125 0.000 0.881 392 R N 2.204 122.639 120.500 -0.109 0.000 3.194 392 R HA 0.175 4.516 4.340 0.001 0.000 0.306 392 R C 0.264 176.608 176.300 0.073 0.000 1.347 392 R CA -0.121 56.002 56.100 0.039 0.000 1.540 392 R CB -0.087 30.235 30.300 0.037 0.000 1.352 392 R HN 0.619 nan 8.270 nan 0.000 0.621 393 W N -0.392 121.010 121.300 0.171 0.000 2.388 393 W HA -0.164 4.496 4.660 0.001 0.000 0.294 393 W C 1.820 178.490 176.519 0.252 0.000 1.212 393 W CA 0.314 57.769 57.345 0.183 0.000 1.271 393 W CB -0.051 29.504 29.460 0.159 0.000 1.126 393 W HN 0.539 nan 8.180 nan 0.000 0.535 394 W N 0.766 122.241 121.300 0.292 0.000 2.436 394 W HA -0.109 4.551 4.660 0.001 0.000 0.284 394 W C 2.044 178.643 176.519 0.133 0.000 1.225 394 W CA 1.830 59.286 57.345 0.185 0.000 1.271 394 W CB -0.515 29.020 29.460 0.126 0.000 1.114 394 W HN -0.349 nan 8.180 nan 0.000 0.559 395 S N -0.254 115.448 115.700 0.002 0.000 2.461 395 S HA -0.109 4.362 4.470 0.001 0.000 0.228 395 S C 0.318 174.810 174.600 -0.180 0.000 1.005 395 S CA 0.547 58.582 58.200 -0.274 0.000 0.942 395 S CB -0.459 62.680 63.200 -0.101 0.000 0.776 395 S HN 0.161 nan 8.310 nan 0.000 0.514 396 D N 2.161 122.549 120.400 -0.020 0.000 2.371 396 D HA 0.013 4.654 4.640 0.001 0.000 0.256 396 D C 1.274 177.523 176.300 -0.085 0.000 1.193 396 D CA -0.270 53.714 54.000 -0.026 0.000 0.881 396 D CB 0.672 41.585 40.800 0.189 0.000 1.143 396 D HN 0.317 nan 8.370 nan 0.000 0.473 397 R N 3.302 123.612 120.500 -0.316 0.000 2.241 397 R HA -0.106 4.235 4.340 0.001 0.000 0.224 397 R C 1.080 177.234 176.300 -0.242 0.000 1.101 397 R CA 1.107 57.009 56.100 -0.330 0.000 0.995 397 R CB -0.385 29.666 30.300 -0.416 0.000 0.870 397 R HN 0.397 nan 8.270 nan 0.000 0.463 398 F N -1.082 118.811 119.950 -0.095 0.000 2.765 398 F HA 0.224 4.751 4.527 0.001 0.000 0.302 398 F C 0.639 175.999 175.800 -0.733 0.000 1.111 398 F CA -0.329 57.442 58.000 -0.381 0.000 1.359 398 F CB 0.390 39.101 39.000 -0.483 0.000 1.097 398 F HN -0.060 nan 8.300 nan 0.000 0.577 399 Y N -1.627 118.831 120.300 0.262 0.000 2.844 399 Y HA 0.154 4.705 4.550 0.001 0.000 0.256 399 Y C 0.812 176.830 175.900 0.197 0.000 1.134 399 Y CA -0.741 57.527 58.100 0.280 0.000 1.209 399 Y CB 0.145 38.907 38.460 0.504 0.000 1.418 399 Y HN -0.374 nan 8.280 nan 0.000 0.459 400 K N 1.237 121.815 120.400 0.297 0.000 3.035 400 K HA -0.130 4.190 4.320 0.001 0.000 0.262 400 K C 0.174 176.976 176.600 0.336 0.000 1.024 400 K CA 1.159 57.572 56.287 0.209 0.000 0.748 400 K CB -1.813 30.748 32.500 0.102 0.000 1.247 400 K HN 0.821 nan 8.250 nan 0.000 0.482 401 G N -2.248 106.787 108.800 0.392 0.000 2.369 401 G HA2 0.119 4.080 3.960 0.001 0.000 0.295 401 G HA3 0.119 4.080 3.960 0.001 0.000 0.295 401 G C 0.376 175.346 174.900 0.116 0.000 1.298 401 G CA 0.358 45.618 45.100 0.266 0.000 0.940 401 G HN 0.198 nan 8.290 nan 0.000 0.536 402 T N -2.589 111.876 114.554 -0.149 0.000 2.987 402 T HA 0.618 4.969 4.350 0.001 0.000 0.248 402 T C 0.348 174.959 174.700 -0.148 0.000 0.997 402 T CA 1.516 63.415 62.100 -0.336 0.000 1.013 402 T CB 0.180 68.752 68.868 -0.493 0.000 1.077 402 T HN 1.980 nan 8.240 nan 0.000 0.483 403 F N 0.625 120.546 119.950 -0.048 0.000 2.746 403 F HA 0.692 5.220 4.527 0.001 0.000 0.311 403 F C -0.553 175.264 175.800 0.029 0.000 1.135 403 F CA -1.762 56.215 58.000 -0.040 0.000 0.954 403 F CB 0.460 39.370 39.000 -0.151 0.000 1.276 403 F HN 0.092 nan 8.300 nan 0.000 0.440 404 S N 1.462 117.376 115.700 0.358 0.000 2.593 404 S HA 0.597 5.067 4.470 0.001 0.000 0.269 404 S C -0.668 174.135 174.600 0.338 0.000 1.334 404 S CA -0.215 58.189 58.200 0.340 0.000 1.015 404 S CB 1.296 64.803 63.200 0.511 0.000 0.912 404 S HN 0.950 nan 8.310 nan 0.000 0.541 405 N N 0.095 118.869 118.700 0.123 0.000 2.264 405 N HA 0.272 5.013 4.740 0.001 0.000 0.288 405 N C -2.007 173.252 175.510 -0.418 0.000 1.094 405 N CA -0.632 52.441 53.050 0.037 0.000 0.817 405 N CB 1.165 39.682 38.487 0.051 0.000 1.604 405 N HN 0.806 nan 8.380 nan 0.000 0.473 406 W N 6.276 127.272 121.300 -0.507 0.000 2.387 406 W HA 0.438 5.098 4.660 0.001 0.000 0.310 406 W C -2.542 173.676 176.519 -0.502 0.000 1.181 406 W CA -1.810 55.101 57.345 -0.723 0.000 1.333 406 W CB 0.539 29.836 29.460 -0.271 0.000 1.286 406 W HN 0.415 nan 8.180 nan 0.000 0.455 407 P HA 0.086 nan 4.420 nan 0.000 0.284 407 P C -0.562 176.797 177.300 0.098 0.000 1.258 407 P CA -0.380 62.679 63.100 -0.067 0.000 0.824 407 P CB 2.358 33.963 31.700 -0.158 0.000 1.038 408 V N 1.729 121.656 119.914 0.021 0.000 2.655 408 V HA 0.385 4.505 4.120 0.001 0.000 0.300 408 V C 1.301 177.433 176.094 0.063 0.000 1.044 408 V CA 1.971 64.290 62.300 0.031 0.000 1.095 408 V CB -0.425 31.384 31.823 -0.024 0.000 0.952 408 V HN 1.032 nan 8.190 nan 0.000 0.485 409 G N 4.198 113.057 108.800 0.098 0.000 2.307 409 G HA2 -0.169 3.791 3.960 0.001 0.000 0.210 409 G HA3 -0.169 3.791 3.960 0.001 0.000 0.210 409 G C -0.025 174.973 174.900 0.164 0.000 1.005 409 G CA -0.005 45.155 45.100 0.100 0.000 0.634 409 G HN 1.251 nan 8.290 nan 0.000 0.496 410 V N 3.508 123.573 119.914 0.253 0.000 2.427 410 V HA 0.593 4.713 4.120 0.001 0.000 0.286 410 V C 0.363 176.782 176.094 0.541 0.000 1.034 410 V CA -0.374 62.122 62.300 0.326 0.000 0.893 410 V CB 1.536 33.497 31.823 0.229 0.000 0.982 410 V HN 0.698 nan 8.190 nan 0.000 0.452 411 N N 4.765 123.718 118.700 0.421 0.000 2.530 411 N HA 0.285 5.025 4.740 0.001 0.000 0.283 411 N C 0.892 176.728 175.510 0.543 0.000 1.238 411 N CA -0.834 52.478 53.050 0.436 0.000 0.971 411 N CB 1.108 39.765 38.487 0.284 0.000 1.195 411 N HN 0.440 nan 8.380 nan 0.000 0.583 412 R N -0.890 119.897 120.500 0.478 0.000 2.120 412 R HA -0.165 4.175 4.340 0.001 0.000 0.234 412 R C 1.770 178.250 176.300 0.300 0.000 1.123 412 R CA 1.103 57.489 56.100 0.477 0.000 0.975 412 R CB -0.565 29.947 30.300 0.352 0.000 0.866 412 R HN 0.684 nan 8.270 nan 0.000 0.446 413 Y N 1.350 121.750 120.300 0.166 0.000 2.128 413 Y HA -0.219 4.331 4.550 0.001 0.000 0.284 413 Y C 1.673 177.610 175.900 0.061 0.000 1.154 413 Y CA 2.192 60.342 58.100 0.083 0.000 1.149 413 Y CB -0.037 38.462 38.460 0.064 0.000 0.976 413 Y HN 0.160 nan 8.280 nan 0.000 0.505 414 E N -1.445 118.839 120.200 0.141 0.000 2.150 414 E HA -0.238 4.113 4.350 0.001 0.000 0.193 414 E C 1.835 178.391 176.600 -0.072 0.000 0.985 414 E CA 1.173 57.599 56.400 0.043 0.000 0.814 414 E CB -0.423 29.381 29.700 0.173 0.000 0.752 414 E HN 0.620 nan 8.360 nan 0.000 0.466 415 Y N 2.045 122.234 120.300 -0.185 0.000 2.242 415 Y HA -0.178 4.373 4.550 0.001 0.000 0.291 415 Y C 1.499 177.164 175.900 -0.390 0.000 1.137 415 Y CA 1.469 59.293 58.100 -0.461 0.000 1.181 415 Y CB 0.007 38.041 38.460 -0.710 0.000 0.989 415 Y HN -0.071 nan 8.280 nan 0.000 0.527 416 D N -0.060 120.133 120.400 -0.345 0.000 2.219 416 D HA -0.165 4.475 4.640 0.001 0.000 0.205 416 D C 1.959 177.988 176.300 -0.451 0.000 0.970 416 D CA 1.157 54.890 54.000 -0.445 0.000 0.851 416 D CB -0.277 40.341 40.800 -0.304 0.000 0.943 416 D HN 0.533 nan 8.370 nan 0.000 0.488 417 Q N -0.103 119.440 119.800 -0.429 0.000 2.297 417 Q HA -0.094 4.246 4.340 0.001 0.000 0.208 417 Q C 2.168 178.058 176.000 -0.182 0.000 0.981 417 Q CA 0.426 56.086 55.803 -0.238 0.000 0.876 417 Q CB 0.033 28.699 28.738 -0.120 0.000 0.921 417 Q HN 0.355 nan 8.270 nan 0.000 0.446 418 L N 0.161 121.143 121.223 -0.400 0.000 2.131 418 L HA -0.129 4.211 4.340 0.001 0.000 0.206 418 L C 2.008 178.561 176.870 -0.529 0.000 1.087 418 L CA 1.042 55.580 54.840 -0.503 0.000 0.767 418 L CB 0.029 41.702 42.059 -0.644 0.000 0.917 418 L HN 0.186 nan 8.230 nan 0.000 0.441 419 R N 0.099 120.285 120.500 -0.524 0.000 2.161 419 R HA 0.138 4.479 4.340 0.001 0.000 0.213 419 R C 0.997 177.185 176.300 -0.186 0.000 1.055 419 R CA 0.409 56.282 56.100 -0.378 0.000 0.996 419 R CB -0.353 29.698 30.300 -0.415 0.000 0.901 419 R HN 0.221 nan 8.270 nan 0.000 0.456 420 A N 4.008 126.725 122.820 -0.172 0.000 2.567 420 A HA 0.124 4.445 4.320 0.001 0.000 0.240 420 A C -1.951 175.672 177.584 0.065 0.000 1.053 420 A CA -0.956 51.047 52.037 -0.056 0.000 0.755 420 A CB -0.192 18.783 19.000 -0.041 0.000 0.978 420 A HN 0.045 nan 8.150 nan 0.000 0.507 421 P HA 0.317 nan 4.420 nan 0.000 0.276 421 P C -0.809 176.432 177.300 -0.098 0.000 1.252 421 P CA -0.266 62.697 63.100 -0.227 0.000 0.802 421 P CB 1.045 32.238 31.700 -0.845 0.000 1.035 422 V N 1.433 121.245 119.914 -0.170 0.000 2.357 422 V HA 0.471 4.592 4.120 0.001 0.000 0.281 422 V C 1.023 177.021 176.094 -0.161 0.000 1.015 422 V CA 0.656 62.901 62.300 -0.093 0.000 0.827 422 V CB 0.144 31.853 31.823 -0.191 0.000 1.018 422 V HN 1.103 nan 8.190 nan 0.000 0.432 423 G N 5.832 114.603 108.800 -0.049 0.000 2.561 423 G HA2 -0.322 3.639 3.960 0.001 0.000 0.289 423 G HA3 -0.322 3.639 3.960 0.001 0.000 0.289 423 G C 0.726 175.610 174.900 -0.027 0.000 1.169 423 G CA 0.725 45.839 45.100 0.024 0.000 0.980 423 G HN 0.615 nan 8.290 nan 0.000 0.550 424 R N -0.301 120.233 120.500 0.056 0.000 2.320 424 R HA 0.363 4.704 4.340 0.001 0.000 0.211 424 R C 0.197 176.587 176.300 0.149 0.000 0.931 424 R CA 0.163 56.383 56.100 0.200 0.000 1.071 424 R CB 0.326 30.669 30.300 0.071 0.000 1.025 424 R HN 0.235 nan 8.270 nan 0.000 0.495 425 V N 1.899 121.688 119.914 -0.208 0.000 2.364 425 V HA 0.202 4.322 4.120 0.001 0.000 0.272 425 V C -0.580 175.196 176.094 -0.531 0.000 1.036 425 V CA -0.551 61.549 62.300 -0.334 0.000 0.880 425 V CB 0.418 31.889 31.823 -0.587 0.000 0.991 425 V HN 0.052 nan 8.190 nan 0.000 0.460 426 Y N 4.279 124.348 120.300 -0.384 0.000 2.453 426 Y HA 0.727 5.277 4.550 0.001 0.000 0.326 426 Y C -0.186 175.335 175.900 -0.632 0.000 1.186 426 Y CA -1.058 56.837 58.100 -0.342 0.000 1.200 426 Y CB 1.434 39.789 38.460 -0.175 0.000 1.247 426 Y HN 0.474 nan 8.280 nan 0.000 0.482 427 F N -0.334 119.632 119.950 0.027 0.000 2.577 427 F HA 0.677 5.205 4.527 0.001 0.000 0.318 427 F C 0.227 175.985 175.800 -0.070 0.000 1.065 427 F CA -0.660 57.323 58.000 -0.029 0.000 0.929 427 F CB 2.460 41.404 39.000 -0.093 0.000 1.237 427 F HN 0.365 nan 8.300 nan 0.000 0.468 428 T N 0.066 114.670 114.554 0.082 0.000 2.762 428 T HA 0.793 5.144 4.350 0.001 0.000 0.301 428 T C -0.821 173.803 174.700 -0.126 0.000 1.299 428 T CA -0.004 62.066 62.100 -0.050 0.000 1.005 428 T CB 1.616 70.461 68.868 -0.039 0.000 1.377 428 T HN 1.453 nan 8.240 nan 0.000 0.504 429 G N 1.210 109.912 108.800 -0.164 0.000 2.357 429 G HA2 0.162 4.122 3.960 0.001 0.000 0.643 429 G HA3 0.162 4.122 3.960 0.001 0.000 0.643 429 G C 0.184 174.968 174.900 -0.194 0.000 1.358 429 G CA 0.722 45.741 45.100 -0.135 0.000 0.986 429 G HN 1.014 nan 8.290 nan 0.000 0.620 430 E N -0.471 119.746 120.200 0.028 0.000 2.118 430 E HA -0.225 4.126 4.350 0.001 0.000 0.195 430 E C 1.704 178.359 176.600 0.091 0.000 0.992 430 E CA 2.524 58.976 56.400 0.087 0.000 0.804 430 E CB -0.686 29.093 29.700 0.133 0.000 0.741 430 E HN 1.073 nan 8.360 nan 0.000 0.458 431 H N -0.609 118.505 119.070 0.073 0.000 2.563 431 H HA 0.160 4.717 4.556 0.001 0.000 0.272 431 H C 1.091 176.348 175.328 -0.118 0.000 1.005 431 H CA 1.116 57.181 56.048 0.028 0.000 1.171 431 H CB -0.202 29.543 29.762 -0.028 0.000 1.351 431 H HN 0.337 nan 8.280 nan 0.000 0.602 432 T N -3.194 111.075 114.554 -0.474 0.000 3.044 432 T HA 0.121 4.471 4.350 0.001 0.000 0.260 432 T C 0.734 175.301 174.700 -0.221 0.000 1.019 432 T CA -0.217 61.606 62.100 -0.462 0.000 0.921 432 T CB -0.043 68.568 68.868 -0.428 0.000 1.053 432 T HN 0.230 nan 8.240 nan 0.000 0.533 433 S N 1.521 117.211 115.700 -0.017 0.000 2.488 433 S HA 0.129 4.599 4.470 0.001 0.000 0.278 433 S C 1.296 175.962 174.600 0.111 0.000 1.259 433 S CA -0.359 57.894 58.200 0.087 0.000 1.061 433 S CB 0.883 64.208 63.200 0.209 0.000 0.910 433 S HN 0.590 nan 8.310 nan 0.000 0.491 434 E N 3.362 123.547 120.200 -0.025 0.000 2.085 434 E HA -0.204 4.146 4.350 0.001 0.000 0.194 434 E C 0.617 176.967 176.600 -0.417 0.000 0.994 434 E CA 1.463 57.751 56.400 -0.186 0.000 0.801 434 E CB -0.018 29.496 29.700 -0.310 0.000 0.743 434 E HN 0.877 nan 8.360 nan 0.000 0.453 435 H N -2.561 116.397 119.070 -0.187 0.000 3.233 435 H HA 0.118 4.674 4.556 0.001 0.000 0.263 435 H C -0.316 174.705 175.328 -0.512 0.000 1.168 435 H CA 0.055 55.839 56.048 -0.440 0.000 1.159 435 H CB 0.590 29.845 29.762 -0.845 0.000 1.593 435 H HN 0.211 nan 8.280 nan 0.000 0.580 436 Y N 1.544 122.024 120.300 0.301 0.000 2.672 436 Y HA 0.098 4.648 4.550 0.001 0.000 0.272 436 Y C 0.450 176.543 175.900 0.322 0.000 1.055 436 Y CA -1.112 57.175 58.100 0.312 0.000 1.151 436 Y CB -0.061 38.608 38.460 0.348 0.000 1.190 436 Y HN 0.141 nan 8.280 nan 0.000 0.574 437 N N -0.128 118.794 118.700 0.371 0.000 2.395 437 N HA 0.300 5.040 4.740 0.001 0.000 0.246 437 N C 1.303 176.961 175.510 0.247 0.000 1.246 437 N CA 1.010 54.248 53.050 0.314 0.000 0.879 437 N CB 0.732 39.407 38.487 0.313 0.000 1.098 437 N HN 0.434 nan 8.380 nan 0.000 0.444 438 G N -0.993 107.856 108.800 0.081 0.000 2.176 438 G HA2 -0.274 3.686 3.960 0.001 0.000 0.253 438 G HA3 -0.274 3.686 3.960 0.001 0.000 0.253 438 G C -0.589 173.823 174.900 -0.814 0.000 0.979 438 G CA 0.419 45.346 45.100 -0.288 0.000 0.641 438 G HN 0.639 nan 8.290 nan 0.000 0.530 439 Y N -1.609 118.567 120.300 -0.207 0.000 2.621 439 Y HA 0.587 5.137 4.550 0.001 0.000 0.334 439 Y C 1.542 177.272 175.900 -0.282 0.000 1.074 439 Y CA -0.455 57.421 58.100 -0.375 0.000 1.149 439 Y CB 1.494 39.468 38.460 -0.811 0.000 1.302 439 Y HN -0.103 nan 8.280 nan 0.000 0.501 440 V N 0.935 120.832 119.914 -0.028 0.000 2.427 440 V HA -0.266 3.854 4.120 0.001 0.000 0.248 440 V C 2.222 178.358 176.094 0.070 0.000 1.051 440 V CA 2.309 64.609 62.300 0.001 0.000 1.048 440 V CB -0.777 31.046 31.823 -0.000 0.000 0.666 440 V HN 0.907 nan 8.190 nan 0.000 0.456 441 H N -0.261 118.899 119.070 0.150 0.000 2.457 441 H HA 0.014 4.570 4.556 0.001 0.000 0.294 441 H C 2.302 177.776 175.328 0.243 0.000 1.064 441 H CA 1.418 57.537 56.048 0.117 0.000 1.330 441 H CB -0.593 29.114 29.762 -0.091 0.000 1.395 441 H HN 0.396 nan 8.280 nan 0.000 0.541 442 G N 1.031 109.848 108.800 0.030 0.000 2.402 442 G HA2 -0.137 3.824 3.960 0.001 0.000 0.216 442 G HA3 -0.137 3.824 3.960 0.001 0.000 0.216 442 G C 2.014 177.032 174.900 0.197 0.000 1.162 442 G CA 1.275 46.528 45.100 0.254 0.000 0.777 442 G HN 0.605 nan 8.290 nan 0.000 0.539 443 A N 0.095 122.997 122.820 0.137 0.000 1.877 443 A HA -0.026 4.294 4.320 0.001 0.000 0.216 443 A C 2.196 179.868 177.584 0.147 0.000 1.186 443 A CA 1.720 53.826 52.037 0.115 0.000 0.620 443 A CB -0.753 18.305 19.000 0.097 0.000 0.822 443 A HN 0.467 nan 8.150 nan 0.000 0.443 444 Y N 0.694 121.037 120.300 0.072 0.000 2.097 444 Y HA -0.202 4.349 4.550 0.001 0.000 0.282 444 Y C 1.951 177.902 175.900 0.086 0.000 1.152 444 Y CA 2.082 60.227 58.100 0.075 0.000 1.136 444 Y CB -0.402 38.111 38.460 0.088 0.000 0.975 444 Y HN 0.204 nan 8.280 nan 0.000 0.498 445 L N -0.046 121.271 121.223 0.155 0.000 2.141 445 L HA -0.182 4.158 4.340 0.001 0.000 0.209 445 L C 2.737 179.611 176.870 0.007 0.000 1.094 445 L CA 1.429 56.303 54.840 0.057 0.000 0.763 445 L CB -0.880 41.363 42.059 0.306 0.000 0.908 445 L HN 0.405 nan 8.230 nan 0.000 0.437 446 S N -0.039 115.687 115.700 0.043 0.000 2.402 446 S HA -0.107 4.364 4.470 0.001 0.000 0.229 446 S C 2.070 176.632 174.600 -0.064 0.000 1.021 446 S CA 0.961 59.156 58.200 -0.008 0.000 0.974 446 S CB -0.790 62.398 63.200 -0.020 0.000 0.800 446 S HN 0.415 nan 8.310 nan 0.000 0.484 447 G N 1.630 110.377 108.800 -0.088 0.000 2.408 447 G HA2 0.000 3.961 3.960 0.001 0.000 0.217 447 G HA3 0.000 3.961 3.960 0.001 0.000 0.217 447 G C 1.419 176.227 174.900 -0.153 0.000 1.150 447 G CA 0.866 45.898 45.100 -0.114 0.000 0.776 447 G HN 0.571 nan 8.290 nan 0.000 0.542 448 I N 0.812 121.262 120.570 -0.201 0.000 2.233 448 I HA -0.079 4.091 4.170 0.001 0.000 0.243 448 I C 2.262 178.305 176.117 -0.122 0.000 1.093 448 I CA 1.016 62.200 61.300 -0.194 0.000 1.380 448 I CB -0.146 37.708 38.000 -0.244 0.000 1.067 448 I HN 0.014 nan 8.210 nan 0.000 0.413 449 D N 0.615 120.965 120.400 -0.084 0.000 2.097 449 D HA -0.145 4.495 4.640 0.001 0.000 0.195 449 D C 2.397 178.659 176.300 -0.064 0.000 0.989 449 D CA 1.345 55.313 54.000 -0.054 0.000 0.827 449 D CB -0.276 40.508 40.800 -0.028 0.000 0.966 449 D HN 0.112 nan 8.370 nan 0.000 0.456 450 S N 0.271 115.929 115.700 -0.069 0.000 2.370 450 S HA -0.174 4.297 4.470 0.001 0.000 0.226 450 S C 2.079 176.614 174.600 -0.109 0.000 1.033 450 S CA 1.239 59.406 58.200 -0.055 0.000 1.011 450 S CB -0.317 62.854 63.200 -0.048 0.000 0.852 450 S HN 0.384 nan 8.310 nan 0.000 0.457 451 A N 1.366 124.101 122.820 -0.142 0.000 1.933 451 A HA -0.141 4.179 4.320 0.001 0.000 0.218 451 A C 2.005 179.474 177.584 -0.192 0.000 1.175 451 A CA 1.432 53.353 52.037 -0.193 0.000 0.628 451 A CB -0.507 18.380 19.000 -0.187 0.000 0.814 451 A HN 0.551 nan 8.150 nan 0.000 0.444 452 E N -0.371 119.746 120.200 -0.139 0.000 2.051 452 E HA -0.161 4.190 4.350 0.001 0.000 0.192 452 E C 1.871 178.402 176.600 -0.114 0.000 0.991 452 E CA 1.096 57.427 56.400 -0.116 0.000 0.799 452 E CB -0.235 29.418 29.700 -0.078 0.000 0.748 452 E HN 0.497 nan 8.360 nan 0.000 0.449 453 I N 1.084 121.603 120.570 -0.085 0.000 2.208 453 I HA -0.236 3.935 4.170 0.001 0.000 0.245 453 I C 2.467 178.507 176.117 -0.128 0.000 1.097 453 I CA 0.976 62.252 61.300 -0.040 0.000 1.363 453 I CB -0.991 37.036 38.000 0.046 0.000 1.051 453 I HN 0.201 nan 8.210 nan 0.000 0.413 454 L N 0.743 121.766 121.223 -0.333 0.000 2.093 454 L HA -0.102 4.239 4.340 0.001 0.000 0.208 454 L C 2.333 178.902 176.870 -0.502 0.000 1.085 454 L CA 1.610 56.018 54.840 -0.719 0.000 0.755 454 L CB -0.624 40.860 42.059 -0.959 0.000 0.904 454 L HN 0.091 nan 8.230 nan 0.000 0.435 455 I N -0.111 120.262 120.570 -0.329 0.000 2.179 455 I HA -0.307 3.864 4.170 0.001 0.000 0.242 455 I C 2.082 178.096 176.117 -0.172 0.000 1.088 455 I CA 1.231 62.387 61.300 -0.240 0.000 1.357 455 I CB -0.477 37.418 38.000 -0.175 0.000 1.051 455 I HN 0.361 nan 8.210 nan 0.000 0.409 456 N N 0.136 118.760 118.700 -0.126 0.000 2.149 456 N HA -0.221 4.519 4.740 0.001 0.000 0.188 456 N C 1.872 177.348 175.510 -0.056 0.000 1.019 456 N CA 1.502 54.509 53.050 -0.071 0.000 0.857 456 N CB -0.850 37.614 38.487 -0.039 0.000 0.997 456 N HN 0.445 nan 8.380 nan 0.000 0.426 457 c N 0.663 119.217 118.600 -0.075 0.000 2.489 457 c HA 0.200 4.771 4.570 0.001 0.000 0.279 457 c C 2.782 176.848 174.090 -0.040 0.000 1.266 457 c CA 1.055 57.374 56.329 -0.017 0.000 1.707 457 c CB -1.151 41.393 42.510 0.056 0.000 2.059 457 c HN 0.466 nan 8.230 nan 0.000 0.481 458 A N -0.720 121.984 122.820 -0.192 0.000 1.898 458 A HA -0.157 4.163 4.320 0.001 0.000 0.216 458 A C 2.121 179.672 177.584 -0.054 0.000 1.181 458 A CA 1.727 53.674 52.037 -0.149 0.000 0.620 458 A CB -0.596 18.134 19.000 -0.449 0.000 0.819 458 A HN 0.820 nan 8.150 nan 0.000 0.442 459 Q N -0.909 118.839 119.800 -0.087 0.000 2.200 459 Q HA 0.048 4.389 4.340 0.001 0.000 0.197 459 Q C 1.571 177.556 176.000 -0.026 0.000 0.953 459 Q CA 0.934 56.707 55.803 -0.050 0.000 0.851 459 Q CB 0.058 28.757 28.738 -0.066 0.000 0.938 459 Q HN 0.564 nan 8.270 nan 0.000 0.488 460 K N 0.314 120.696 120.400 -0.030 0.000 2.426 460 K HA 0.045 4.365 4.320 0.001 0.000 0.193 460 K C -0.070 176.532 176.600 0.003 0.000 1.028 460 K CA 0.098 56.377 56.287 -0.013 0.000 1.047 460 K CB 0.541 33.031 32.500 -0.016 0.000 0.821 460 K HN -0.064 nan 8.250 nan 0.000 0.513 461 K N -0.044 120.363 120.400 0.012 0.000 3.130 461 K HA -0.194 4.126 4.320 0.001 0.000 0.282 461 K C -0.310 176.311 176.600 0.035 0.000 1.145 461 K CA 1.216 57.523 56.287 0.034 0.000 0.831 461 K CB -2.096 30.424 32.500 0.033 0.000 1.226 461 K HN 0.345 nan 8.250 nan 0.000 0.478 462 M N 0.539 120.155 119.600 0.026 0.000 2.268 462 M HA 0.129 4.609 4.480 0.001 0.000 0.340 462 M C -0.336 175.990 176.300 0.043 0.000 1.099 462 M CA -0.406 54.913 55.300 0.032 0.000 1.053 462 M CB 0.720 33.332 32.600 0.021 0.000 1.284 462 M HN -0.023 nan 8.290 nan 0.000 0.410 463 c N 2.708 121.348 118.600 0.067 0.000 2.252 463 c HA 0.197 4.768 4.570 0.001 0.000 0.342 463 c C 1.031 175.174 174.090 0.088 0.000 1.110 463 c CA -0.932 55.451 56.329 0.090 0.000 1.581 463 c CB -1.215 41.368 42.510 0.121 0.000 2.087 463 c HN 0.677 nan 8.230 nan 0.000 0.500 464 K N 1.566 122.009 120.400 0.071 0.000 2.511 464 K HA -0.089 4.231 4.320 0.001 0.000 0.280 464 K C 0.608 177.246 176.600 0.064 0.000 1.008 464 K CA 0.257 56.587 56.287 0.072 0.000 1.050 464 K CB 0.262 32.795 32.500 0.054 0.000 0.889 464 K HN 0.734 nan 8.250 nan 0.000 0.484 465 Y N 4.213 124.466 120.300 -0.079 0.000 2.201 465 Y HA -0.045 4.505 4.550 0.001 0.000 0.292 465 Y C 0.936 176.667 175.900 -0.282 0.000 1.119 465 Y CA 1.144 59.117 58.100 -0.212 0.000 1.127 465 Y CB 0.226 38.491 38.460 -0.325 0.000 1.019 465 Y HN 0.656 nan 8.280 nan 0.000 0.514 466 H N 0.000 119.100 119.070 0.050 0.000 2.539 466 H HA 0.000 4.556 4.556 0.001 0.000 0.296 466 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 466 H CB 0.000 29.794 29.762 0.053 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496