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 1wdd_1_A DATA FIRST_RESID 11 DATA SEQUENCE VGFKAGVKDY KLTYYTPEYE TKDTDILAAF RVTPQPGVPP EEAGAAVAAE DATA SEQUENCE SSTGTWTTVW TDGLTSLDRY KGRCYHIEPV VGEDNQYIAY VAYPLDLFEE DATA SEQUENCE GSVTNMFTSI VGNVFGFKAL RALRLEDLRI PPTYSKTFQG PPHGIQVERD DATA SEQUENCE KLNKYGRPLL GCTIKPKLGL SAKNYGRACY ECLRGGLDFT XDDENVNSQP DATA SEQUENCE FMRWRDRFVF CAEAIYKSQA ETGEIKGHYL NATAGTCEEM IKRAVFAREL DATA SEQUENCE GVPIVMHDYL TGGFTANTSL AHYCRDNGLL LHIHRAMHAV IDRQKNHGMH DATA SEQUENCE FRVLAKALRM SGGDHIHAGT VVGKLEGERE MTLGFVDLLR DDFIEKDRAR DATA SEQUENCE GIFFTQDWVS MPGVIPVASG GIHVWHMPAL TEIFGDDSVL QFGGGTLGHP DATA SEQUENCE WGNAPGAAAN RVALEACVQA RNEGRDLARE GNEIIRSACK WSPELAAACE DATA SEQUENCE IWKAIKFEFE PVDKL 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.134 176.094 0.066 0.000 1.182 11 V CA 0.000 62.325 62.300 0.041 0.000 1.235 11 V CB 0.000 31.840 31.823 0.029 0.000 1.184 12 G N 0.242 109.079 108.800 0.061 0.000 2.630 12 G HA2 0.331 4.293 3.960 0.003 0.000 0.236 12 G HA3 0.331 4.293 3.960 0.003 0.000 0.236 12 G C -0.653 174.336 174.900 0.150 0.000 1.248 12 G CA 0.211 45.366 45.100 0.090 0.000 0.844 12 G HN 0.900 nan 8.290 nan 0.000 0.588 13 F N 1.028 120.997 119.950 0.032 0.000 2.472 13 F HA 0.520 5.049 4.527 0.003 0.000 0.364 13 F C 0.256 176.073 175.800 0.028 0.000 1.090 13 F CA -1.325 56.706 58.000 0.052 0.000 1.188 13 F CB 1.287 40.343 39.000 0.094 0.000 1.105 13 F HN 0.260 nan 8.300 nan 0.000 0.536 14 K N 5.923 126.127 120.400 -0.327 0.000 2.449 14 K HA 0.675 4.997 4.320 0.003 0.000 0.257 14 K C -0.814 175.390 176.600 -0.661 0.000 0.989 14 K CA -0.450 55.551 56.287 -0.477 0.000 0.916 14 K CB 0.933 33.318 32.500 -0.192 0.000 1.136 14 K HN 0.758 nan 8.250 nan 0.000 0.439 15 A N 2.849 125.108 122.820 -0.935 0.000 2.425 15 A HA 0.662 4.984 4.320 0.003 0.000 0.242 15 A C 0.530 177.963 177.584 -0.252 0.000 1.077 15 A CA 0.777 52.469 52.037 -0.575 0.000 0.781 15 A CB -0.234 18.509 19.000 -0.427 0.000 1.020 15 A HN 1.123 nan 8.150 nan 0.000 0.494 16 G N -1.097 107.611 108.800 -0.154 0.000 2.355 16 G HA2 0.344 4.306 3.960 0.003 0.000 0.619 16 G HA3 0.344 4.306 3.960 0.003 0.000 0.619 16 G C -0.988 173.841 174.900 -0.119 0.000 1.337 16 G CA -0.413 44.619 45.100 -0.113 0.000 0.993 16 G HN 1.394 nan 8.290 nan 0.000 0.599 17 V N 1.587 121.456 119.914 -0.075 0.000 2.509 17 V HA 0.712 4.834 4.120 0.003 0.000 0.284 17 V C 0.622 176.680 176.094 -0.059 0.000 1.047 17 V CA 0.450 62.709 62.300 -0.068 0.000 0.952 17 V CB 1.288 33.136 31.823 0.041 0.000 0.988 17 V HN 1.074 nan 8.190 nan 0.000 0.469 18 K N 1.655 122.002 120.400 -0.089 0.000 2.495 18 K HA 0.580 4.902 4.320 0.003 0.000 0.268 18 K C -1.517 175.024 176.600 -0.099 0.000 1.008 18 K CA -1.054 55.195 56.287 -0.064 0.000 0.882 18 K CB 1.791 34.268 32.500 -0.038 0.000 1.443 18 K HN 0.340 nan 8.250 nan 0.000 0.447 19 D N 1.001 121.374 120.400 -0.044 0.000 2.443 19 D HA 0.034 4.676 4.640 0.003 0.000 0.239 19 D C 0.666 176.979 176.300 0.023 0.000 1.136 19 D CA 0.182 54.168 54.000 -0.023 0.000 0.879 19 D CB 0.250 41.071 40.800 0.034 0.000 1.195 19 D HN 0.440 nan 8.370 nan 0.000 0.443 20 Y N 1.318 121.671 120.300 0.089 0.000 2.256 20 Y HA -0.227 4.325 4.550 0.003 0.000 0.288 20 Y C 2.319 178.334 175.900 0.193 0.000 1.155 20 Y CA 1.249 59.435 58.100 0.143 0.000 1.203 20 Y CB -0.295 38.178 38.460 0.021 0.000 0.980 20 Y HN 0.466 nan 8.280 nan 0.000 0.530 21 K N 0.412 120.973 120.400 0.267 0.000 2.360 21 K HA -0.122 4.200 4.320 0.003 0.000 0.201 21 K C 1.529 178.251 176.600 0.204 0.000 1.046 21 K CA 1.404 57.830 56.287 0.232 0.000 0.945 21 K CB -0.626 31.951 32.500 0.129 0.000 0.750 21 K HN 0.358 nan 8.250 nan 0.000 0.464 22 L N 1.091 122.402 121.223 0.146 0.000 2.275 22 L HA -0.077 4.265 4.340 0.003 0.000 0.215 22 L C 1.595 178.490 176.870 0.041 0.000 1.119 22 L CA 1.184 56.074 54.840 0.084 0.000 0.790 22 L CB -0.212 41.878 42.059 0.051 0.000 0.919 22 L HN 0.309 nan 8.230 nan 0.000 0.443 23 T N -3.182 111.399 114.554 0.044 0.000 2.987 23 T HA 0.070 4.422 4.350 0.003 0.000 0.248 23 T C 0.876 175.381 174.700 -0.325 0.000 0.997 23 T CA 0.176 62.164 62.100 -0.187 0.000 1.013 23 T CB 0.224 68.897 68.868 -0.324 0.000 1.077 23 T HN 0.121 nan 8.240 nan 0.000 0.483 24 Y N -0.091 120.254 120.300 0.075 0.000 2.481 24 Y HA 0.421 4.973 4.550 0.003 0.000 0.247 24 Y C -0.094 175.857 175.900 0.086 0.000 1.151 24 Y CA -1.106 57.020 58.100 0.043 0.000 1.238 24 Y CB 0.479 38.957 38.460 0.029 0.000 1.179 24 Y HN 0.167 nan 8.280 nan 0.000 0.524 25 Y N 2.085 122.434 120.300 0.082 0.000 2.369 25 Y HA 0.455 5.007 4.550 0.004 0.000 0.337 25 Y C -0.096 175.826 175.900 0.037 0.000 0.961 25 Y CA -1.617 56.510 58.100 0.045 0.000 1.186 25 Y CB 0.896 39.373 38.460 0.029 0.000 1.139 25 Y HN 0.039 nan 8.280 nan 0.000 0.494 26 T N 5.687 120.054 114.554 -0.312 0.000 3.317 26 T HA 0.268 4.620 4.350 0.003 0.000 0.361 26 T C -2.377 172.193 174.700 -0.217 0.000 1.499 26 T CA -1.726 60.228 62.100 -0.243 0.000 1.529 26 T CB 1.073 69.884 68.868 -0.096 0.000 0.997 26 T HN 0.480 nan 8.240 nan 0.000 0.624 27 P HA -0.103 nan 4.420 nan 0.000 0.228 27 P C 1.138 178.442 177.300 0.007 0.000 1.151 27 P CA 0.913 63.892 63.100 -0.202 0.000 0.770 27 P CB 0.333 31.850 31.700 -0.305 0.000 0.786 28 E N -0.678 119.518 120.200 -0.007 0.000 2.478 28 E HA -0.109 4.243 4.350 0.003 0.000 0.194 28 E C 0.213 176.850 176.600 0.062 0.000 1.045 28 E CA -0.524 55.891 56.400 0.025 0.000 0.868 28 E CB -1.005 28.695 29.700 0.000 0.000 0.885 28 E HN 0.245 nan 8.360 nan 0.000 0.505 29 Y N 2.596 122.879 120.300 -0.027 0.000 2.511 29 Y HA 0.112 4.664 4.550 0.003 0.000 0.332 29 Y C -0.167 175.677 175.900 -0.094 0.000 1.177 29 Y CA -0.141 57.928 58.100 -0.052 0.000 1.422 29 Y CB 0.589 39.029 38.460 -0.034 0.000 1.271 29 Y HN -0.127 nan 8.280 nan 0.000 0.550 30 E N 4.076 123.815 120.200 -0.769 0.000 2.134 30 E HA 0.195 4.547 4.350 0.003 0.000 0.278 30 E C -0.310 175.610 176.600 -1.133 0.000 0.959 30 E CA -0.719 55.273 56.400 -0.681 0.000 0.783 30 E CB 0.842 30.299 29.700 -0.404 0.000 1.095 30 E HN 0.735 nan 8.360 nan 0.000 0.399 31 T N 0.974 115.043 114.554 -0.808 0.000 2.903 31 T HA 0.154 4.506 4.350 0.003 0.000 0.314 31 T C 0.196 174.679 174.700 -0.362 0.000 1.078 31 T CA -0.430 61.323 62.100 -0.579 0.000 1.114 31 T CB 0.828 69.444 68.868 -0.420 0.000 0.987 31 T HN 0.231 nan 8.240 nan 0.000 0.548 32 K N 1.232 121.522 120.400 -0.183 0.000 2.118 32 K HA 0.270 4.592 4.320 0.003 0.000 0.254 32 K C 0.702 177.263 176.600 -0.065 0.000 0.961 32 K CA -0.757 55.468 56.287 -0.104 0.000 0.876 32 K CB 1.044 33.528 32.500 -0.025 0.000 1.077 32 K HN 0.759 nan 8.250 nan 0.000 0.440 33 D N -0.105 120.265 120.400 -0.050 0.000 2.371 33 D HA -0.131 4.510 4.640 0.003 0.000 0.221 33 D C 1.053 177.345 176.300 -0.015 0.000 0.986 33 D CA 0.910 54.889 54.000 -0.034 0.000 0.899 33 D CB -0.275 40.513 40.800 -0.019 0.000 0.902 33 D HN 0.598 nan 8.370 nan 0.000 0.530 34 T N -3.900 110.656 114.554 0.003 0.000 3.060 34 T HA 0.052 4.404 4.350 0.003 0.000 0.249 34 T C 0.385 175.107 174.700 0.037 0.000 1.079 34 T CA -0.504 61.613 62.100 0.029 0.000 1.013 34 T CB 0.030 68.927 68.868 0.048 0.000 0.975 34 T HN -0.162 nan 8.240 nan 0.000 0.518 35 D N 1.609 122.027 120.400 0.030 0.000 2.372 35 D HA 0.362 5.004 4.640 0.003 0.000 0.243 35 D C -0.239 176.063 176.300 0.004 0.000 1.121 35 D CA -0.507 53.533 54.000 0.067 0.000 0.898 35 D CB 0.781 41.630 40.800 0.083 0.000 1.202 35 D HN 0.147 nan 8.370 nan 0.000 0.428 36 I N 1.936 122.533 120.570 0.044 0.000 2.371 36 I HA 0.146 4.318 4.170 0.003 0.000 0.290 36 I C 0.058 176.210 176.117 0.059 0.000 1.028 36 I CA -0.166 61.084 61.300 -0.084 0.000 1.345 36 I CB 0.568 38.385 38.000 -0.305 0.000 1.407 36 I HN 0.057 nan 8.210 nan 0.000 0.501 37 L N 6.054 127.173 121.223 -0.174 0.000 2.325 37 L HA 0.865 5.207 4.340 0.003 0.000 0.278 37 L C -0.026 176.721 176.870 -0.204 0.000 1.023 37 L CA -0.766 53.965 54.840 -0.181 0.000 0.811 37 L CB 1.503 43.206 42.059 -0.592 0.000 1.249 37 L HN 0.663 nan 8.230 nan 0.000 0.431 38 A N 2.122 125.044 122.820 0.170 0.000 2.371 38 A HA 0.864 5.186 4.320 0.003 0.000 0.311 38 A C -0.638 177.043 177.584 0.161 0.000 1.068 38 A CA -0.549 51.539 52.037 0.085 0.000 0.744 38 A CB 1.710 20.703 19.000 -0.011 0.000 1.239 38 A HN 0.753 nan 8.150 nan 0.000 0.435 39 A N 1.869 124.659 122.820 -0.051 0.000 2.256 39 A HA 0.714 5.036 4.320 0.003 0.000 0.317 39 A C -1.130 176.110 177.584 -0.573 0.000 1.318 39 A CA -0.260 51.499 52.037 -0.463 0.000 0.894 39 A CB -0.235 18.256 19.000 -0.849 0.000 1.165 39 A HN 0.614 nan 8.150 nan 0.000 0.525 40 F N 1.460 121.192 119.950 -0.363 0.000 2.436 40 F HA 0.469 4.998 4.527 0.003 0.000 0.340 40 F C 0.931 176.572 175.800 -0.266 0.000 1.113 40 F CA -0.347 57.487 58.000 -0.277 0.000 1.022 40 F CB 1.663 40.520 39.000 -0.238 0.000 1.128 40 F HN 0.606 nan 8.300 nan 0.000 0.466 41 R N 3.693 124.182 120.500 -0.017 0.000 2.210 41 R HA 0.559 4.901 4.340 0.003 0.000 0.338 41 R C -1.681 174.622 176.300 0.005 0.000 1.062 41 R CA -0.200 55.895 56.100 -0.009 0.000 0.902 41 R CB 0.417 30.717 30.300 -0.000 0.000 1.050 41 R HN 0.544 nan 8.270 nan 0.000 0.461 42 V N 3.863 123.787 119.914 0.017 0.000 2.495 42 V HA 0.329 4.451 4.120 0.003 0.000 0.298 42 V C -0.167 175.971 176.094 0.072 0.000 1.031 42 V CA -0.685 61.609 62.300 -0.009 0.000 0.871 42 V CB 2.072 33.857 31.823 -0.063 0.000 0.988 42 V HN 0.745 nan 8.190 nan 0.000 0.432 43 T N 6.854 121.436 114.554 0.045 0.000 2.893 43 T HA 0.413 4.765 4.350 0.003 0.000 0.324 43 T C -2.685 172.050 174.700 0.058 0.000 1.082 43 T CA -1.172 60.972 62.100 0.073 0.000 0.983 43 T CB 1.488 70.389 68.868 0.055 0.000 1.005 43 T HN 0.408 nan 8.240 nan 0.000 0.475 44 P HA 0.206 nan 4.420 nan 0.000 0.274 44 P C 0.061 177.383 177.300 0.036 0.000 1.237 44 P CA -0.712 62.405 63.100 0.028 0.000 0.793 44 P CB 0.581 32.285 31.700 0.006 0.000 0.977 45 Q N 1.749 121.563 119.800 0.023 0.000 2.454 45 Q HA 0.173 4.515 4.340 0.003 0.000 0.247 45 Q C -2.023 173.991 176.000 0.022 0.000 1.028 45 Q CA -1.360 54.457 55.803 0.023 0.000 0.910 45 Q CB -0.782 27.968 28.738 0.020 0.000 1.276 45 Q HN 0.317 nan 8.270 nan 0.000 0.489 46 P HA 0.025 nan 4.420 nan 0.000 0.265 46 P C 0.504 177.812 177.300 0.014 0.000 1.193 46 P CA 0.964 64.076 63.100 0.020 0.000 0.765 46 P CB 0.393 32.102 31.700 0.016 0.000 0.823 47 G N 1.154 109.961 108.800 0.011 0.000 2.241 47 G HA2 -0.205 3.757 3.960 0.003 0.000 0.244 47 G HA3 -0.205 3.757 3.960 0.003 0.000 0.244 47 G C -0.046 174.852 174.900 -0.003 0.000 0.998 47 G CA -0.159 44.943 45.100 0.004 0.000 0.621 47 G HN 0.534 nan 8.290 nan 0.000 0.519 48 V N 3.353 123.263 119.914 -0.006 0.000 2.364 48 V HA 0.468 4.590 4.120 0.003 0.000 0.272 48 V C -1.555 174.501 176.094 -0.065 0.000 1.036 48 V CA -1.460 60.826 62.300 -0.023 0.000 0.880 48 V CB 1.355 33.170 31.823 -0.013 0.000 0.991 48 V HN 0.162 nan 8.190 nan 0.000 0.460 49 P HA 0.158 nan 4.420 nan 0.000 0.269 49 P C -1.937 175.205 177.300 -0.264 0.000 1.209 49 P CA -1.344 61.663 63.100 -0.155 0.000 0.776 49 P CB 0.179 31.796 31.700 -0.139 0.000 0.876 50 P HA -0.174 nan 4.420 nan 0.000 0.218 50 P C 0.924 177.909 177.300 -0.525 0.000 1.148 50 P CA 1.555 64.262 63.100 -0.655 0.000 0.822 50 P CB 0.139 31.028 31.700 -1.351 0.000 0.784 51 E N -0.059 119.820 120.200 -0.535 0.000 2.150 51 E HA -0.186 4.166 4.350 0.003 0.000 0.193 51 E C 2.065 178.412 176.600 -0.421 0.000 0.985 51 E CA 1.065 57.037 56.400 -0.714 0.000 0.814 51 E CB -0.662 28.471 29.700 -0.945 0.000 0.752 51 E HN 0.289 nan 8.360 nan 0.000 0.466 52 E N 0.457 120.503 120.200 -0.257 0.000 2.112 52 E HA -0.007 4.345 4.350 0.003 0.000 0.190 52 E C 1.851 178.370 176.600 -0.135 0.000 0.979 52 E CA 1.141 57.475 56.400 -0.110 0.000 0.814 52 E CB -0.285 29.392 29.700 -0.038 0.000 0.762 52 E HN 0.197 nan 8.360 nan 0.000 0.460 53 A N 0.261 122.965 122.820 -0.193 0.000 1.877 53 A HA -0.060 4.262 4.320 0.003 0.000 0.216 53 A C 2.452 179.859 177.584 -0.295 0.000 1.186 53 A CA 1.847 53.752 52.037 -0.219 0.000 0.620 53 A CB -1.350 17.530 19.000 -0.199 0.000 0.822 53 A HN 0.409 nan 8.150 nan 0.000 0.443 54 G N -0.789 107.840 108.800 -0.286 0.000 2.408 54 G HA2 0.070 4.032 3.960 0.003 0.000 0.217 54 G HA3 0.070 4.032 3.960 0.003 0.000 0.217 54 G C 1.714 176.476 174.900 -0.231 0.000 1.150 54 G CA 1.312 46.255 45.100 -0.262 0.000 0.776 54 G HN 0.784 nan 8.290 nan 0.000 0.542 55 A N 1.181 123.905 122.820 -0.159 0.000 1.930 55 A HA 0.307 4.629 4.320 0.003 0.000 0.217 55 A C 2.796 180.180 177.584 -0.332 0.000 1.175 55 A CA 2.114 54.113 52.037 -0.063 0.000 0.627 55 A CB -0.719 18.350 19.000 0.115 0.000 0.815 55 A HN 0.711 nan 8.150 nan 0.000 0.443 56 A N -0.514 122.003 122.820 -0.506 0.000 1.902 56 A HA -0.008 4.314 4.320 0.003 0.000 0.217 56 A C 2.231 179.204 177.584 -1.017 0.000 1.181 56 A CA 1.790 53.157 52.037 -1.117 0.000 0.623 56 A CB -0.950 17.556 19.000 -0.823 0.000 0.818 56 A HN 0.376 nan 8.150 nan 0.000 0.443 57 V N -0.130 119.332 119.914 -0.755 0.000 2.295 57 V HA -0.262 3.860 4.120 0.003 0.000 0.246 57 V C 3.068 178.823 176.094 -0.564 0.000 1.049 57 V CA 2.013 63.859 62.300 -0.756 0.000 1.024 57 V CB -1.231 30.071 31.823 -0.868 0.000 0.648 57 V HN 0.623 nan 8.190 nan 0.000 0.447 58 A N -0.155 122.409 122.820 -0.427 0.000 1.902 58 A HA -0.115 4.207 4.320 0.003 0.000 0.217 58 A C 2.416 179.791 177.584 -0.348 0.000 1.181 58 A CA 2.151 54.024 52.037 -0.273 0.000 0.623 58 A CB -0.771 18.154 19.000 -0.126 0.000 0.818 58 A HN 0.570 nan 8.150 nan 0.000 0.443 59 A N -0.441 121.957 122.820 -0.704 0.000 1.858 59 A HA -0.125 4.197 4.320 0.003 0.000 0.216 59 A C 1.829 179.056 177.584 -0.594 0.000 1.190 59 A CA 1.509 52.850 52.037 -1.160 0.000 0.617 59 A CB -0.404 17.735 19.000 -1.435 0.000 0.827 59 A HN 0.462 nan 8.150 nan 0.000 0.443 60 E N 0.422 120.266 120.200 -0.594 0.000 2.502 60 E HA -0.025 4.327 4.350 0.003 0.000 0.194 60 E C 1.178 177.670 176.600 -0.180 0.000 1.062 60 E CA 0.839 57.022 56.400 -0.362 0.000 0.867 60 E CB -0.069 29.279 29.700 -0.586 0.000 0.888 60 E HN 0.709 nan 8.360 nan 0.000 0.510 61 S N -1.115 114.509 115.700 -0.127 0.000 2.593 61 S HA 0.150 4.622 4.470 0.003 0.000 0.236 61 S C 1.313 176.000 174.600 0.144 0.000 0.991 61 S CA 0.195 58.431 58.200 0.060 0.000 0.963 61 S CB 0.367 63.686 63.200 0.198 0.000 0.865 61 S HN 0.140 nan 8.310 nan 0.000 0.488 62 S N 1.333 117.071 115.700 0.063 0.000 4.403 62 S HA 0.156 4.628 4.470 0.003 0.000 0.183 62 S C 1.292 175.919 174.600 0.045 0.000 1.070 62 S CA 0.582 58.843 58.200 0.102 0.000 1.145 62 S CB -0.213 63.102 63.200 0.191 0.000 1.585 62 S HN 0.529 nan 8.310 nan 0.000 0.634 63 T N -0.928 113.668 114.554 0.071 0.000 3.009 63 T HA 0.484 4.836 4.350 0.003 0.000 0.267 63 T C 0.829 175.584 174.700 0.092 0.000 0.942 63 T CA 0.396 62.551 62.100 0.092 0.000 0.883 63 T CB 0.172 69.151 68.868 0.186 0.000 1.192 63 T HN 0.722 nan 8.240 nan 0.000 0.524 64 G N 0.339 109.145 108.800 0.010 0.000 2.462 64 G HA2 0.567 4.529 3.960 0.003 0.000 0.319 64 G HA3 0.567 4.529 3.960 0.003 0.000 0.319 64 G C -0.815 174.135 174.900 0.083 0.000 1.171 64 G CA -0.229 44.897 45.100 0.044 0.000 0.920 64 G HN 0.283 nan 8.290 nan 0.000 0.499 65 T N -1.244 113.397 114.554 0.146 0.000 2.645 65 T HA 0.419 4.771 4.350 0.003 0.000 0.273 65 T C 0.549 175.387 174.700 0.229 0.000 0.960 65 T CA -0.458 61.773 62.100 0.219 0.000 1.051 65 T CB 0.820 69.772 68.868 0.141 0.000 1.366 65 T HN 0.682 nan 8.240 nan 0.000 0.536 66 W N 0.781 122.174 121.300 0.154 0.000 2.800 66 W HA 0.317 4.979 4.660 0.004 0.000 0.249 66 W C 0.244 176.730 176.519 -0.055 0.000 1.294 66 W CA 0.339 57.714 57.345 0.049 0.000 1.402 66 W CB -0.947 28.572 29.460 0.098 0.000 1.126 66 W HN 0.535 nan 8.180 nan 0.000 0.652 67 T N 0.888 114.957 114.554 -0.809 0.000 2.864 67 T HA 0.334 4.686 4.350 0.003 0.000 0.299 67 T C -0.478 173.990 174.700 -0.387 0.000 1.166 67 T CA -0.305 61.348 62.100 -0.745 0.000 1.007 67 T CB 1.835 69.853 68.868 -1.416 0.000 1.219 67 T HN -0.218 nan 8.240 nan 0.000 0.506 68 T N 2.556 116.998 114.554 -0.186 0.000 2.870 68 T HA 0.464 4.816 4.350 0.003 0.000 0.300 68 T C 0.147 174.921 174.700 0.124 0.000 0.989 68 T CA -0.355 61.749 62.100 0.005 0.000 1.139 68 T CB 0.171 69.088 68.868 0.082 0.000 0.920 68 T HN 0.670 nan 8.240 nan 0.000 0.537 69 V N 2.923 122.865 119.914 0.046 0.000 2.555 69 V HA 0.487 4.609 4.120 0.003 0.000 0.302 69 V C 1.102 177.039 176.094 -0.262 0.000 1.038 69 V CA -1.187 61.055 62.300 -0.097 0.000 0.887 69 V CB 1.403 33.084 31.823 -0.236 0.000 0.991 69 V HN 1.049 nan 8.190 nan 0.000 0.434 70 W N 2.636 123.501 121.300 -0.724 0.000 2.465 70 W HA -0.082 4.580 4.660 0.003 0.000 0.268 70 W C 1.356 177.649 176.519 -0.378 0.000 1.242 70 W CA 1.351 58.145 57.345 -0.920 0.000 1.248 70 W CB -1.583 26.985 29.460 -1.486 0.000 1.118 70 W HN 0.758 nan 8.180 nan 0.000 0.587 71 T N -1.272 112.569 114.554 -1.189 0.000 3.007 71 T HA -0.177 4.175 4.350 0.003 0.000 0.270 71 T C 1.070 175.520 174.700 -0.417 0.000 1.107 71 T CA 1.426 62.912 62.100 -1.022 0.000 1.118 71 T CB -0.557 67.661 68.868 -1.084 0.000 0.889 71 T HN -0.100 nan 8.240 nan 0.000 0.506 72 D N 2.006 122.244 120.400 -0.271 0.000 2.221 72 D HA -0.016 4.626 4.640 0.003 0.000 0.204 72 D C 2.259 178.526 176.300 -0.055 0.000 0.982 72 D CA 1.227 55.159 54.000 -0.113 0.000 0.857 72 D CB -0.801 39.974 40.800 -0.041 0.000 0.934 72 D HN 0.614 nan 8.370 nan 0.000 0.475 73 G N -0.068 108.712 108.800 -0.035 0.000 2.598 73 G HA2 -0.097 3.865 3.960 0.003 0.000 0.215 73 G HA3 -0.097 3.865 3.960 0.003 0.000 0.215 73 G C 1.545 176.466 174.900 0.034 0.000 1.131 73 G CA -0.038 45.082 45.100 0.033 0.000 0.785 73 G HN 0.274 nan 8.290 nan 0.000 0.539 74 L N -0.330 120.888 121.223 -0.009 0.000 2.418 74 L HA 0.177 4.519 4.340 0.003 0.000 0.218 74 L C 1.664 178.541 176.870 0.010 0.000 1.125 74 L CA 0.538 55.381 54.840 0.005 0.000 0.835 74 L CB 0.050 42.080 42.059 -0.049 0.000 0.953 74 L HN 0.227 nan 8.230 nan 0.000 0.454 75 T N -2.524 112.037 114.554 0.012 0.000 2.645 75 T HA 0.306 4.658 4.350 0.003 0.000 0.273 75 T C -0.679 174.073 174.700 0.087 0.000 0.960 75 T CA -0.453 61.688 62.100 0.069 0.000 1.051 75 T CB 1.955 70.860 68.868 0.062 0.000 1.366 75 T HN -0.145 nan 8.240 nan 0.000 0.536 76 S N 1.238 117.031 115.700 0.155 0.000 2.601 76 S HA 0.414 4.886 4.470 0.003 0.000 0.312 76 S C 1.180 175.823 174.600 0.072 0.000 1.107 76 S CA -0.720 57.517 58.200 0.060 0.000 1.129 76 S CB -0.217 62.967 63.200 -0.026 0.000 0.982 76 S HN 0.591 nan 8.310 nan 0.000 0.469 77 L N 3.001 124.247 121.223 0.039 0.000 2.191 77 L HA -0.047 4.295 4.340 0.003 0.000 0.212 77 L C 1.758 178.594 176.870 -0.056 0.000 1.103 77 L CA 0.860 55.712 54.840 0.020 0.000 0.769 77 L CB -0.278 41.756 42.059 -0.041 0.000 0.908 77 L HN 0.562 nan 8.230 nan 0.000 0.438 78 D N -0.016 120.335 120.400 -0.082 0.000 2.144 78 D HA -0.209 4.433 4.640 0.003 0.000 0.199 78 D C 2.230 178.443 176.300 -0.144 0.000 0.984 78 D CA 1.107 55.042 54.000 -0.108 0.000 0.834 78 D CB -0.021 40.730 40.800 -0.083 0.000 0.955 78 D HN 0.265 nan 8.370 nan 0.000 0.465 79 R N -0.845 119.519 120.500 -0.227 0.000 2.093 79 R HA -0.096 4.246 4.340 0.003 0.000 0.224 79 R C 1.394 177.419 176.300 -0.457 0.000 1.101 79 R CA 0.983 56.838 56.100 -0.408 0.000 0.979 79 R CB 0.050 29.933 30.300 -0.694 0.000 0.877 79 R HN 0.183 nan 8.270 nan 0.000 0.441 80 Y N 0.706 120.989 120.300 -0.029 0.000 2.462 80 Y HA 0.167 4.718 4.550 0.003 0.000 0.253 80 Y C 0.109 176.002 175.900 -0.012 0.000 1.095 80 Y CA -0.302 57.784 58.100 -0.023 0.000 1.283 80 Y CB 0.171 38.616 38.460 -0.025 0.000 1.138 80 Y HN -0.048 nan 8.280 nan 0.000 0.522 81 K N 1.213 121.672 120.400 0.097 0.000 2.436 81 K HA 0.312 4.634 4.320 0.003 0.000 0.275 81 K C 0.586 177.216 176.600 0.049 0.000 0.999 81 K CA 0.112 56.467 56.287 0.114 0.000 0.980 81 K CB 0.622 33.119 32.500 -0.005 0.000 0.919 81 K HN 0.143 nan 8.250 nan 0.000 0.484 82 G N 2.535 111.399 108.800 0.107 0.000 2.467 82 G HA2 0.251 4.213 3.960 0.003 0.000 0.257 82 G HA3 0.251 4.213 3.960 0.003 0.000 0.257 82 G C -0.692 174.178 174.900 -0.051 0.000 1.227 82 G CA -0.983 44.055 45.100 -0.103 0.000 0.835 82 G HN 0.811 nan 8.290 nan 0.000 0.556 83 R N 0.305 120.698 120.500 -0.179 0.000 2.564 83 R HA 0.432 4.774 4.340 0.003 0.000 0.284 83 R C -1.372 174.948 176.300 0.032 0.000 1.031 83 R CA -0.804 55.250 56.100 -0.077 0.000 0.904 83 R CB 0.695 30.846 30.300 -0.250 0.000 1.199 83 R HN 0.460 nan 8.270 nan 0.000 0.443 84 C N 5.290 124.643 119.300 0.089 0.000 2.442 84 C HA 0.318 4.780 4.460 0.003 0.000 0.362 84 C C 0.708 175.812 174.990 0.190 0.000 1.242 84 C CA -0.481 58.612 59.018 0.126 0.000 1.741 84 C CB -1.483 26.345 27.740 0.146 0.000 2.378 84 C HN 0.961 nan 8.230 nan 0.000 0.549 85 Y N 2.804 123.227 120.300 0.205 0.000 2.467 85 Y HA 0.487 5.040 4.550 0.004 0.000 0.250 85 Y C 0.349 176.423 175.900 0.291 0.000 1.155 85 Y CA -0.238 57.975 58.100 0.189 0.000 1.249 85 Y CB -0.485 38.137 38.460 0.271 0.000 1.146 85 Y HN 0.784 nan 8.280 nan 0.000 0.524 86 H N 0.084 119.099 119.070 -0.092 0.000 3.140 86 H HA 0.589 5.147 4.556 0.003 0.000 0.336 86 H C -2.103 173.344 175.328 0.198 0.000 1.142 86 H CA -1.343 54.747 56.048 0.070 0.000 1.308 86 H CB 1.193 30.924 29.762 -0.052 0.000 1.970 86 H HN 0.167 nan 8.280 nan 0.000 0.521 87 I N 4.370 124.713 120.570 -0.379 0.000 2.498 87 I HA 0.322 4.494 4.170 0.003 0.000 0.290 87 I C -0.926 175.038 176.117 -0.256 0.000 1.032 87 I CA -0.616 60.576 61.300 -0.181 0.000 1.073 87 I CB 1.989 39.901 38.000 -0.147 0.000 1.251 87 I HN 0.626 nan 8.210 nan 0.000 0.426 88 E N 6.770 127.002 120.200 0.054 0.000 2.256 88 E HA 0.575 4.927 4.350 0.003 0.000 0.268 88 E C -2.932 173.791 176.600 0.206 0.000 0.877 88 E CA -2.293 54.193 56.400 0.144 0.000 0.757 88 E CB 2.240 32.115 29.700 0.292 0.000 1.183 88 E HN 0.114 nan 8.360 nan 0.000 0.418 89 P HA -0.004 nan 4.420 nan 0.000 0.269 89 P C -0.476 176.794 177.300 -0.050 0.000 1.209 89 P CA -0.387 62.701 63.100 -0.021 0.000 0.776 89 P CB 0.664 32.353 31.700 -0.019 0.000 0.876 90 V N 3.835 123.654 119.914 -0.158 0.000 2.498 90 V HA 0.041 4.163 4.120 0.003 0.000 0.279 90 V C 0.527 176.582 176.094 -0.064 0.000 1.048 90 V CA -0.531 61.726 62.300 -0.071 0.000 0.967 90 V CB 1.319 33.094 31.823 -0.080 0.000 0.988 90 V HN 0.267 nan 8.190 nan 0.000 0.473 91 V N 5.429 125.330 119.914 -0.023 0.000 2.557 91 V HA 0.308 4.430 4.120 0.003 0.000 0.301 91 V C 1.481 177.560 176.094 -0.025 0.000 1.026 91 V CA 1.664 63.953 62.300 -0.019 0.000 1.137 91 V CB 0.017 31.836 31.823 -0.007 0.000 0.917 91 V HN 1.308 nan 8.190 nan 0.000 0.484 92 G N 3.684 112.467 108.800 -0.028 0.000 2.176 92 G HA2 -0.176 3.786 3.960 0.003 0.000 0.253 92 G HA3 -0.176 3.786 3.960 0.003 0.000 0.253 92 G C 0.038 174.916 174.900 -0.038 0.000 0.979 92 G CA 0.055 45.141 45.100 -0.025 0.000 0.641 92 G HN 0.625 nan 8.290 nan 0.000 0.530 93 E N 0.598 120.757 120.200 -0.067 0.000 2.195 93 E HA 0.357 4.709 4.350 0.003 0.000 0.271 93 E C 0.496 177.027 176.600 -0.115 0.000 0.923 93 E CA -0.113 56.234 56.400 -0.088 0.000 0.790 93 E CB 1.381 31.012 29.700 -0.115 0.000 1.155 93 E HN 0.419 nan 8.360 nan 0.000 0.402 94 D N 0.339 120.687 120.400 -0.086 0.000 2.354 94 D HA -0.063 4.579 4.640 0.003 0.000 0.209 94 D C 0.443 176.685 176.300 -0.098 0.000 1.015 94 D CA 0.200 54.154 54.000 -0.076 0.000 0.867 94 D CB 0.325 41.108 40.800 -0.029 0.000 0.933 94 D HN 0.252 nan 8.370 nan 0.000 0.520 95 N N 0.056 118.675 118.700 -0.135 0.000 2.545 95 N HA 0.048 4.790 4.740 0.003 0.000 0.283 95 N C -1.446 173.968 175.510 -0.161 0.000 1.596 95 N CA -0.223 52.779 53.050 -0.079 0.000 0.862 95 N CB 0.507 39.011 38.487 0.028 0.000 1.422 95 N HN 0.083 nan 8.380 nan 0.000 0.489 96 Q N 0.504 120.021 119.800 -0.472 0.000 2.372 96 Q HA 0.436 4.778 4.340 0.003 0.000 0.273 96 Q C -1.695 173.877 176.000 -0.714 0.000 1.078 96 Q CA -0.644 54.952 55.803 -0.345 0.000 0.806 96 Q CB 1.643 30.287 28.738 -0.156 0.000 1.332 96 Q HN 0.221 nan 8.270 nan 0.000 0.435 97 Y N 1.246 121.532 120.300 -0.023 0.000 2.588 97 Y HA 0.479 5.032 4.550 0.004 0.000 0.343 97 Y C -0.500 175.378 175.900 -0.037 0.000 1.065 97 Y CA -1.103 56.981 58.100 -0.027 0.000 1.038 97 Y CB 1.484 39.909 38.460 -0.058 0.000 1.297 97 Y HN 0.448 nan 8.280 nan 0.000 0.467 98 I N 2.457 123.099 120.570 0.121 0.000 2.312 98 I HA 0.492 4.664 4.170 0.003 0.000 0.290 98 I C -0.008 176.063 176.117 -0.076 0.000 1.008 98 I CA -0.749 60.533 61.300 -0.030 0.000 1.226 98 I CB 0.522 38.503 38.000 -0.030 0.000 1.371 98 I HN 0.701 nan 8.210 nan 0.000 0.468 99 A N 7.353 130.101 122.820 -0.120 0.000 2.276 99 A HA 0.645 4.967 4.320 0.003 0.000 0.316 99 A C -1.221 176.270 177.584 -0.155 0.000 1.229 99 A CA -0.365 51.626 52.037 -0.076 0.000 0.851 99 A CB 0.353 19.311 19.000 -0.071 0.000 1.165 99 A HN 0.533 nan 8.150 nan 0.000 0.513 100 Y N 1.538 121.806 120.300 -0.054 0.000 2.328 100 Y HA 0.487 5.039 4.550 0.003 0.000 0.337 100 Y C 0.130 175.898 175.900 -0.221 0.000 1.008 100 Y CA -0.307 57.714 58.100 -0.132 0.000 1.129 100 Y CB 1.849 40.056 38.460 -0.421 0.000 1.185 100 Y HN 0.394 nan 8.280 nan 0.000 0.476 101 V N 3.073 123.127 119.914 0.235 0.000 2.604 101 V HA 0.798 4.920 4.120 0.003 0.000 0.305 101 V C -0.395 175.853 176.094 0.257 0.000 1.043 101 V CA -1.057 61.347 62.300 0.172 0.000 0.888 101 V CB 1.670 33.537 31.823 0.073 0.000 0.995 101 V HN 0.846 nan 8.190 nan 0.000 0.429 102 A N 4.112 127.049 122.820 0.195 0.000 2.304 102 A HA 0.858 5.180 4.320 0.003 0.000 0.323 102 A C -1.475 176.005 177.584 -0.174 0.000 1.195 102 A CA -0.373 51.733 52.037 0.115 0.000 0.826 102 A CB 0.619 19.713 19.000 0.155 0.000 1.184 102 A HN 0.739 nan 8.150 nan 0.000 0.496 103 Y N 2.330 122.736 120.300 0.176 0.000 2.328 103 Y HA 0.422 4.973 4.550 0.003 0.000 0.336 103 Y C -2.340 173.685 175.900 0.208 0.000 0.960 103 Y CA -2.311 55.911 58.100 0.204 0.000 1.134 103 Y CB 1.766 40.467 38.460 0.401 0.000 1.166 103 Y HN 0.496 nan 8.280 nan 0.000 0.464 104 P HA -0.051 nan 4.420 nan 0.000 0.269 104 P C 0.757 178.213 177.300 0.260 0.000 1.209 104 P CA -0.118 63.097 63.100 0.190 0.000 0.776 104 P CB 0.919 32.683 31.700 0.106 0.000 0.876 105 L N 2.975 124.325 121.223 0.212 0.000 2.127 105 L HA -0.187 4.155 4.340 0.003 0.000 0.211 105 L C 1.258 178.267 176.870 0.231 0.000 1.089 105 L CA 2.080 57.061 54.840 0.235 0.000 0.757 105 L CB -0.998 41.150 42.059 0.149 0.000 0.899 105 L HN 0.256 nan 8.230 nan 0.000 0.434 106 D N -0.591 119.911 120.400 0.170 0.000 2.378 106 D HA -0.099 4.543 4.640 0.003 0.000 0.222 106 D C 2.096 178.429 176.300 0.056 0.000 0.980 106 D CA 0.813 54.909 54.000 0.160 0.000 0.907 106 D CB -0.074 40.888 40.800 0.270 0.000 0.899 106 D HN 0.416 nan 8.370 nan 0.000 0.527 107 L N -0.717 120.443 121.223 -0.106 0.000 2.552 107 L HA 0.037 4.379 4.340 0.003 0.000 0.227 107 L C 0.129 176.603 176.870 -0.661 0.000 1.146 107 L CA 0.311 54.886 54.840 -0.442 0.000 0.858 107 L CB -0.106 41.508 42.059 -0.742 0.000 0.969 107 L HN -0.119 nan 8.230 nan 0.000 0.451 108 F N -0.475 119.444 119.950 -0.051 0.000 2.480 108 F HA 0.311 4.840 4.527 0.003 0.000 0.329 108 F C 0.626 176.479 175.800 0.088 0.000 1.091 108 F CA -1.176 56.790 58.000 -0.057 0.000 0.972 108 F CB 1.110 39.875 39.000 -0.391 0.000 1.150 108 F HN -0.198 nan 8.300 nan 0.000 0.467 109 E N 1.726 122.111 120.200 0.308 0.000 2.290 109 E HA 0.131 4.483 4.350 0.003 0.000 0.277 109 E C -0.795 175.992 176.600 0.313 0.000 1.035 109 E CA -0.517 56.021 56.400 0.230 0.000 0.873 109 E CB 0.558 30.337 29.700 0.132 0.000 1.029 109 E HN 0.506 nan 8.360 nan 0.000 0.419 110 E N 2.431 122.739 120.200 0.179 0.000 2.452 110 E HA 0.177 4.529 4.350 0.003 0.000 0.261 110 E C 0.924 177.289 176.600 -0.392 0.000 0.987 110 E CA 1.317 57.702 56.400 -0.026 0.000 0.926 110 E CB 0.601 30.279 29.700 -0.037 0.000 0.934 110 E HN 0.813 nan 8.360 nan 0.000 0.452 111 G N 2.443 110.545 108.800 -1.164 0.000 2.184 111 G HA2 -0.329 3.633 3.960 0.003 0.000 0.264 111 G HA3 -0.329 3.633 3.960 0.003 0.000 0.264 111 G C 0.383 174.759 174.900 -0.873 0.000 0.975 111 G CA 0.459 44.621 45.100 -1.564 0.000 0.642 111 G HN 0.562 nan 8.290 nan 0.000 0.536 112 S N -0.272 115.225 115.700 -0.338 0.000 2.577 112 S HA 0.545 5.017 4.470 0.003 0.000 0.294 112 S C 1.513 176.260 174.600 0.245 0.000 1.161 112 S CA 0.152 58.388 58.200 0.060 0.000 1.143 112 S CB 1.227 64.465 63.200 0.063 0.000 0.991 112 S HN 0.569 nan 8.310 nan 0.000 0.475 113 V N 4.812 124.829 119.914 0.172 0.000 2.407 113 V HA -0.137 3.985 4.120 0.003 0.000 0.248 113 V C 2.590 178.446 176.094 -0.397 0.000 1.055 113 V CA 2.486 64.612 62.300 -0.290 0.000 1.049 113 V CB -1.003 30.317 31.823 -0.839 0.000 0.662 113 V HN 0.839 nan 8.190 nan 0.000 0.455 114 T N 0.079 114.510 114.554 -0.205 0.000 2.665 114 T HA -0.269 4.083 4.350 0.003 0.000 0.268 114 T C 1.932 176.662 174.700 0.050 0.000 1.035 114 T CA 2.006 64.069 62.100 -0.063 0.000 1.151 114 T CB -0.495 68.402 68.868 0.048 0.000 0.862 114 T HN 0.574 nan 8.240 nan 0.000 0.438 115 N N 0.552 119.315 118.700 0.105 0.000 2.142 115 N HA -0.086 4.656 4.740 0.003 0.000 0.186 115 N C 2.114 177.773 175.510 0.249 0.000 1.023 115 N CA 1.192 54.340 53.050 0.163 0.000 0.852 115 N CB -0.239 38.359 38.487 0.185 0.000 0.998 115 N HN 0.409 nan 8.380 nan 0.000 0.424 116 M N -0.200 119.584 119.600 0.306 0.000 2.080 116 M HA -0.190 4.292 4.480 0.003 0.000 0.260 116 M C 1.491 177.997 176.300 0.344 0.000 1.068 116 M CA 1.620 57.132 55.300 0.354 0.000 1.109 116 M CB -0.178 32.538 32.600 0.193 0.000 1.342 116 M HN 0.026 nan 8.290 nan 0.000 0.405 117 F N 0.496 120.438 119.950 -0.012 0.000 2.186 117 F HA -0.124 4.406 4.527 0.004 0.000 0.299 117 F C 2.574 178.387 175.800 0.021 0.000 1.090 117 F CA 1.543 59.525 58.000 -0.030 0.000 1.307 117 F CB -1.600 37.356 39.000 -0.073 0.000 1.019 117 F HN 0.205 nan 8.300 nan 0.000 0.489 118 T N -0.890 113.805 114.554 0.236 0.000 2.720 118 T HA -0.168 4.184 4.350 0.003 0.000 0.268 118 T C 2.368 177.136 174.700 0.113 0.000 1.037 118 T CA 1.761 63.950 62.100 0.148 0.000 1.144 118 T CB -0.374 68.563 68.868 0.115 0.000 0.864 118 T HN 0.151 nan 8.240 nan 0.000 0.444 119 S N 0.863 116.625 115.700 0.103 0.000 2.338 119 S HA 0.082 4.554 4.470 0.003 0.000 0.218 119 S C 2.064 176.700 174.600 0.061 0.000 1.032 119 S CA 0.858 59.084 58.200 0.044 0.000 0.999 119 S CB -0.326 62.841 63.200 -0.055 0.000 0.905 119 S HN 0.404 nan 8.310 nan 0.000 0.439 120 I N 1.480 122.077 120.570 0.045 0.000 2.439 120 I HA -0.059 4.113 4.170 0.003 0.000 0.251 120 I C 1.487 177.769 176.117 0.274 0.000 1.139 120 I CA 0.934 62.279 61.300 0.075 0.000 1.438 120 I CB -0.055 37.899 38.000 -0.078 0.000 1.085 120 I HN 0.246 nan 8.210 nan 0.000 0.427 121 V N -3.213 116.800 119.914 0.165 0.000 3.166 121 V HA 0.475 4.597 4.120 0.003 0.000 0.332 121 V C 1.542 177.720 176.094 0.140 0.000 1.434 121 V CA 0.229 62.659 62.300 0.218 0.000 1.121 121 V CB -0.336 31.367 31.823 -0.200 0.000 1.062 121 V HN 0.205 nan 8.190 nan 0.000 0.489 122 G N 1.765 110.654 108.800 0.148 0.000 2.414 122 G HA2 -0.146 3.816 3.960 0.003 0.000 0.215 122 G HA3 -0.146 3.816 3.960 0.003 0.000 0.215 122 G C 1.150 176.143 174.900 0.155 0.000 1.188 122 G CA 1.345 46.520 45.100 0.124 0.000 0.783 122 G HN 0.556 nan 8.290 nan 0.000 0.537 123 N N -0.654 118.163 118.700 0.194 0.000 2.211 123 N HA 0.014 4.756 4.740 0.003 0.000 0.216 123 N C 2.129 177.835 175.510 0.328 0.000 1.240 123 N CA 0.788 53.982 53.050 0.239 0.000 0.895 123 N CB 0.636 39.270 38.487 0.245 0.000 1.102 123 N HN 0.283 nan 8.380 nan 0.000 0.498 124 V N -1.433 118.616 119.914 0.225 0.000 2.759 124 V HA 0.018 4.140 4.120 0.003 0.000 0.256 124 V C 1.602 177.743 176.094 0.078 0.000 1.080 124 V CA 1.124 63.427 62.300 0.004 0.000 1.101 124 V CB -1.126 30.482 31.823 -0.359 0.000 0.698 124 V HN -0.094 nan 8.190 nan 0.000 0.477 125 F N 2.571 122.570 119.950 0.081 0.000 2.604 125 F HA 0.294 4.823 4.527 0.003 0.000 0.298 125 F C 2.287 178.209 175.800 0.202 0.000 1.131 125 F CA 1.009 59.083 58.000 0.123 0.000 1.457 125 F CB -0.713 38.350 39.000 0.104 0.000 1.095 125 F HN 0.339 nan 8.300 nan 0.000 0.574 126 G N -1.653 107.354 108.800 0.344 0.000 3.233 126 G HA2 0.036 3.998 3.960 0.003 0.000 0.234 126 G HA3 0.036 3.998 3.960 0.003 0.000 0.234 126 G C 0.147 175.131 174.900 0.140 0.000 1.137 126 G CA -0.191 45.032 45.100 0.206 0.000 0.763 126 G HN 0.006 nan 8.290 nan 0.000 0.549 127 F N 1.423 121.374 119.950 0.002 0.000 2.538 127 F HA 0.229 4.758 4.527 0.003 0.000 0.371 127 F C 1.755 177.542 175.800 -0.020 0.000 1.087 127 F CA -0.124 57.861 58.000 -0.026 0.000 1.250 127 F CB 1.165 40.119 39.000 -0.077 0.000 1.110 127 F HN -0.054 nan 8.300 nan 0.000 0.570 128 K N 2.638 123.004 120.400 -0.056 0.000 2.152 128 K HA -0.179 4.143 4.320 0.003 0.000 0.206 128 K C 1.918 178.541 176.600 0.037 0.000 1.048 128 K CA 1.350 57.623 56.287 -0.024 0.000 0.933 128 K CB -0.167 32.288 32.500 -0.074 0.000 0.721 128 K HN 0.706 nan 8.250 nan 0.000 0.447 129 A N 0.980 123.860 122.820 0.100 0.000 2.209 129 A HA 0.021 4.343 4.320 0.003 0.000 0.212 129 A C 0.812 178.430 177.584 0.057 0.000 1.158 129 A CA 0.622 52.714 52.037 0.091 0.000 0.742 129 A CB -0.220 18.865 19.000 0.143 0.000 0.790 129 A HN 0.097 nan 8.150 nan 0.000 0.472 130 L N -1.628 119.634 121.223 0.064 0.000 2.334 130 L HA 0.442 4.784 4.340 0.003 0.000 0.273 130 L C 1.188 178.083 176.870 0.042 0.000 1.013 130 L CA -0.720 54.138 54.840 0.030 0.000 0.816 130 L CB 1.525 43.586 42.059 0.003 0.000 1.278 130 L HN 0.142 nan 8.230 nan 0.000 0.431 131 R N 1.210 121.734 120.500 0.039 0.000 2.189 131 R HA 0.399 4.741 4.340 0.003 0.000 0.203 131 R C 0.033 176.377 176.300 0.072 0.000 1.012 131 R CA 0.447 56.572 56.100 0.041 0.000 1.015 131 R CB 0.578 30.899 30.300 0.034 0.000 0.938 131 R HN 0.738 nan 8.270 nan 0.000 0.472 132 A N 0.582 123.467 122.820 0.108 0.000 2.608 132 A HA 0.598 4.920 4.320 0.003 0.000 0.292 132 A C -2.129 175.536 177.584 0.135 0.000 1.066 132 A CA -0.629 51.560 52.037 0.253 0.000 0.676 132 A CB 1.647 20.773 19.000 0.210 0.000 1.277 132 A HN 0.029 nan 8.150 nan 0.000 0.413 133 L N 0.470 121.758 121.223 0.108 0.000 2.565 133 L HA 0.783 5.125 4.340 0.003 0.000 0.261 133 L C -0.751 175.984 176.870 -0.225 0.000 0.932 133 L CA -0.069 54.616 54.840 -0.259 0.000 0.878 133 L CB 1.967 43.582 42.059 -0.740 0.000 1.333 133 L HN 0.870 nan 8.230 nan 0.000 0.409 134 R N 4.134 124.617 120.500 -0.028 0.000 2.538 134 R HA 0.605 4.947 4.340 0.003 0.000 0.292 134 R C -1.844 174.533 176.300 0.129 0.000 1.008 134 R CA -0.867 55.309 56.100 0.127 0.000 0.896 134 R CB 1.679 32.027 30.300 0.080 0.000 1.187 134 R HN 0.672 nan 8.270 nan 0.000 0.440 135 L N 4.525 125.858 121.223 0.183 0.000 2.278 135 L HA 0.247 4.589 4.340 0.003 0.000 0.287 135 L C 0.686 177.455 176.870 -0.168 0.000 1.072 135 L CA 0.520 55.272 54.840 -0.146 0.000 0.819 135 L CB 1.152 43.108 42.059 -0.172 0.000 1.176 135 L HN 0.727 nan 8.230 nan 0.000 0.435 136 E N 2.285 122.288 120.200 -0.328 0.000 2.166 136 E HA 0.090 4.442 4.350 0.003 0.000 0.192 136 E C -0.240 176.173 176.600 -0.312 0.000 0.967 136 E CA 0.498 56.690 56.400 -0.348 0.000 0.840 136 E CB 0.413 29.625 29.700 -0.813 0.000 0.795 136 E HN 0.699 nan 8.360 nan 0.000 0.470 137 D N -1.140 119.057 120.400 -0.339 0.000 2.648 137 D HA 0.373 5.015 4.640 0.003 0.000 0.244 137 D C -1.586 174.765 176.300 0.084 0.000 1.244 137 D CA -0.464 53.504 54.000 -0.054 0.000 0.772 137 D CB 1.302 42.121 40.800 0.032 0.000 1.379 137 D HN -0.153 nan 8.370 nan 0.000 0.428 138 L N 1.431 122.724 121.223 0.118 0.000 2.410 138 L HA 0.499 4.841 4.340 0.003 0.000 0.270 138 L C -0.201 176.598 176.870 -0.119 0.000 0.983 138 L CA -0.917 53.901 54.840 -0.038 0.000 0.822 138 L CB 2.188 44.182 42.059 -0.107 0.000 1.285 138 L HN 0.193 nan 8.230 nan 0.000 0.409 139 R N 4.299 124.510 120.500 -0.481 0.000 2.205 139 R HA 0.359 4.701 4.340 0.003 0.000 0.342 139 R C -0.926 175.166 176.300 -0.347 0.000 1.058 139 R CA -0.598 55.221 56.100 -0.468 0.000 0.904 139 R CB 0.430 30.254 30.300 -0.794 0.000 1.089 139 R HN 0.424 nan 8.270 nan 0.000 0.471 140 I N 8.035 128.409 120.570 -0.326 0.000 2.301 140 I HA 0.259 4.431 4.170 0.003 0.000 0.292 140 I C -1.890 174.082 176.117 -0.242 0.000 1.046 140 I CA -2.923 58.216 61.300 -0.268 0.000 1.282 140 I CB 1.039 38.850 38.000 -0.315 0.000 1.409 140 I HN 0.290 nan 8.210 nan 0.000 0.484 141 P HA 0.246 nan 4.420 nan 0.000 0.274 141 P C -2.325 174.970 177.300 -0.009 0.000 1.231 141 P CA -1.524 61.533 63.100 -0.073 0.000 0.790 141 P CB 0.539 32.223 31.700 -0.026 0.000 0.951 142 P HA -0.165 nan 4.420 nan 0.000 0.216 142 P C 1.586 178.944 177.300 0.097 0.000 1.150 142 P CA 2.167 65.298 63.100 0.050 0.000 0.837 142 P CB -0.607 31.125 31.700 0.054 0.000 0.786 143 T N -4.431 110.185 114.554 0.102 0.000 2.881 143 T HA -0.223 4.129 4.350 0.003 0.000 0.270 143 T C 1.725 176.558 174.700 0.222 0.000 1.068 143 T CA 1.049 63.229 62.100 0.133 0.000 1.131 143 T CB -1.077 67.860 68.868 0.114 0.000 0.871 143 T HN 0.056 nan 8.240 nan 0.000 0.479 144 Y N 2.323 122.667 120.300 0.073 0.000 2.343 144 Y HA 0.162 4.714 4.550 0.003 0.000 0.294 144 Y C 2.732 178.791 175.900 0.264 0.000 1.122 144 Y CA 0.499 58.681 58.100 0.136 0.000 1.173 144 Y CB -0.303 38.188 38.460 0.051 0.000 1.077 144 Y HN 0.345 nan 8.280 nan 0.000 0.542 145 S N -0.281 115.525 115.700 0.176 0.000 2.419 145 S HA -0.141 4.331 4.470 0.003 0.000 0.233 145 S C 1.817 176.558 174.600 0.235 0.000 1.016 145 S CA 0.882 59.177 58.200 0.159 0.000 0.974 145 S CB -0.342 62.959 63.200 0.168 0.000 0.786 145 S HN 0.230 nan 8.310 nan 0.000 0.492 146 K N 1.680 122.180 120.400 0.166 0.000 2.442 146 K HA -0.007 4.315 4.320 0.003 0.000 0.198 146 K C 2.060 178.707 176.600 0.078 0.000 1.042 146 K CA 1.406 57.766 56.287 0.122 0.000 0.958 146 K CB -0.916 31.639 32.500 0.091 0.000 0.766 146 K HN 0.813 nan 8.250 nan 0.000 0.474 147 T N -2.012 112.571 114.554 0.048 0.000 3.148 147 T HA 0.098 4.450 4.350 0.003 0.000 0.253 147 T C 0.440 174.948 174.700 -0.321 0.000 1.134 147 T CA -0.156 61.856 62.100 -0.146 0.000 1.051 147 T CB -0.245 68.471 68.868 -0.253 0.000 0.959 147 T HN -0.179 nan 8.240 nan 0.000 0.525 148 F N 1.195 121.076 119.950 -0.116 0.000 2.492 148 F HA 0.492 5.021 4.527 0.004 0.000 0.327 148 F C 1.521 177.303 175.800 -0.030 0.000 1.079 148 F CA -1.414 56.539 58.000 -0.077 0.000 0.967 148 F CB 1.912 40.846 39.000 -0.111 0.000 1.169 148 F HN -0.112 nan 8.300 nan 0.000 0.472 149 Q N 2.246 122.157 119.800 0.185 0.000 2.079 149 Q HA 0.154 4.496 4.340 0.003 0.000 0.200 149 Q C 1.122 177.167 176.000 0.075 0.000 0.974 149 Q CA 1.324 57.188 55.803 0.101 0.000 0.840 149 Q CB -0.144 28.672 28.738 0.130 0.000 0.898 149 Q HN 1.020 nan 8.270 nan 0.000 0.430 150 G N 0.271 109.129 108.800 0.096 0.000 2.593 150 G HA2 -0.256 3.706 3.960 0.003 0.000 0.237 150 G HA3 -0.256 3.706 3.960 0.003 0.000 0.237 150 G C -2.464 172.404 174.900 -0.054 0.000 1.312 150 G CA -0.394 44.697 45.100 -0.014 0.000 0.896 150 G HN 0.340 nan 8.290 nan 0.000 0.574 151 P HA 0.178 nan 4.420 nan 0.000 0.264 151 P C -1.725 175.491 177.300 -0.140 0.000 1.183 151 P CA -0.211 62.820 63.100 -0.115 0.000 0.763 151 P CB 0.415 32.048 31.700 -0.113 0.000 0.807 152 P HA -0.158 nan 4.420 nan 0.000 0.218 152 P C 0.455 177.291 177.300 -0.774 0.000 1.148 152 P CA 1.855 64.723 63.100 -0.387 0.000 0.822 152 P CB 0.129 31.654 31.700 -0.292 0.000 0.784 153 H N -3.833 115.216 119.070 -0.034 0.000 1.955 153 H HA 0.432 4.990 4.556 0.003 0.000 0.196 153 H C 0.883 176.202 175.328 -0.015 0.000 0.891 153 H CA 0.693 56.730 56.048 -0.019 0.000 1.001 153 H CB 0.010 29.763 29.762 -0.016 0.000 1.195 153 H HN 0.059 nan 8.280 nan 0.000 0.384 154 G N 0.552 109.400 108.800 0.080 0.000 2.707 154 G HA2 -0.208 3.754 3.960 0.003 0.000 0.686 154 G HA3 -0.208 3.754 3.960 0.003 0.000 0.686 154 G C 0.648 175.594 174.900 0.076 0.000 1.315 154 G CA -0.173 44.950 45.100 0.040 0.000 0.832 154 G HN 0.240 nan 8.290 nan 0.000 0.573 155 I N 0.169 120.772 120.570 0.055 0.000 2.091 155 I HA -0.301 3.871 4.170 0.003 0.000 0.239 155 I C 2.931 179.099 176.117 0.085 0.000 1.061 155 I CA 2.469 63.812 61.300 0.071 0.000 1.317 155 I CB -0.291 37.742 38.000 0.055 0.000 1.031 155 I HN 0.777 nan 8.210 nan 0.000 0.401 156 Q N 1.035 120.886 119.800 0.084 0.000 2.061 156 Q HA -0.198 4.144 4.340 0.003 0.000 0.204 156 Q C 2.378 178.444 176.000 0.110 0.000 0.984 156 Q CA 2.270 58.136 55.803 0.105 0.000 0.846 156 Q CB -0.055 28.737 28.738 0.090 0.000 0.902 156 Q HN 0.390 nan 8.270 nan 0.000 0.421 157 V N 1.326 121.301 119.914 0.102 0.000 2.343 157 V HA -0.256 3.866 4.120 0.003 0.000 0.247 157 V C 2.337 178.479 176.094 0.080 0.000 1.051 157 V CA 2.245 64.610 62.300 0.107 0.000 1.036 157 V CB -0.716 31.196 31.823 0.149 0.000 0.654 157 V HN 0.508 nan 8.190 nan 0.000 0.451 158 E N 0.240 120.492 120.200 0.087 0.000 2.051 158 E HA -0.243 4.109 4.350 0.003 0.000 0.192 158 E C 2.451 179.063 176.600 0.019 0.000 0.991 158 E CA 1.343 57.777 56.400 0.057 0.000 0.799 158 E CB -0.101 29.668 29.700 0.116 0.000 0.748 158 E HN 0.496 nan 8.360 nan 0.000 0.449 159 R N 0.314 120.817 120.500 0.006 0.000 2.096 159 R HA -0.132 4.210 4.340 0.003 0.000 0.235 159 R C 1.943 178.101 176.300 -0.237 0.000 1.127 159 R CA 1.541 57.551 56.100 -0.150 0.000 0.968 159 R CB -0.166 30.083 30.300 -0.085 0.000 0.861 159 R HN 0.285 nan 8.270 nan 0.000 0.440 160 D N 0.340 120.746 120.400 0.009 0.000 2.144 160 D HA -0.107 4.535 4.640 0.003 0.000 0.200 160 D C 1.764 178.082 176.300 0.030 0.000 0.978 160 D CA 0.991 55.051 54.000 0.101 0.000 0.833 160 D CB 0.030 40.920 40.800 0.152 0.000 0.961 160 D HN 0.032 nan 8.370 nan 0.000 0.470 161 K N 0.347 120.745 120.400 -0.002 0.000 2.097 161 K HA 0.013 4.335 4.320 0.003 0.000 0.205 161 K C 2.124 178.709 176.600 -0.025 0.000 1.050 161 K CA 0.421 56.698 56.287 -0.016 0.000 0.938 161 K CB -0.178 32.289 32.500 -0.055 0.000 0.718 161 K HN 0.269 nan 8.250 nan 0.000 0.442 162 L N 0.227 121.417 121.223 -0.056 0.000 2.567 162 L HA 0.061 4.403 4.340 0.003 0.000 0.225 162 L C -0.043 176.752 176.870 -0.126 0.000 1.119 162 L CA -0.144 54.657 54.840 -0.065 0.000 0.871 162 L CB -0.375 41.653 42.059 -0.052 0.000 1.036 162 L HN 0.181 nan 8.230 nan 0.000 0.459 163 N N 1.358 119.942 118.700 -0.194 0.000 2.758 163 N HA -0.181 4.561 4.740 0.003 0.000 0.248 163 N C -0.542 174.738 175.510 -0.383 0.000 1.076 163 N CA 0.918 53.842 53.050 -0.211 0.000 0.696 163 N CB -0.815 37.667 38.487 -0.008 0.000 0.979 163 N HN 0.346 nan 8.380 nan 0.000 0.550 164 K N 0.901 120.900 120.400 -0.669 0.000 2.450 164 K HA 0.455 4.777 4.320 0.003 0.000 0.257 164 K C -1.058 175.172 176.600 -0.617 0.000 0.953 164 K CA -0.451 55.561 56.287 -0.457 0.000 0.844 164 K CB 1.174 33.516 32.500 -0.263 0.000 1.103 164 K HN 0.078 nan 8.250 nan 0.000 0.429 165 Y N -0.555 119.750 120.300 0.010 0.000 2.562 165 Y HA 0.427 4.979 4.550 0.003 0.000 0.345 165 Y C 1.005 176.913 175.900 0.013 0.000 1.045 165 Y CA -0.717 57.392 58.100 0.016 0.000 1.028 165 Y CB 2.566 41.036 38.460 0.016 0.000 1.297 165 Y HN 0.754 nan 8.280 nan 0.000 0.463 166 G N 1.485 110.399 108.800 0.191 0.000 2.157 166 G HA2 -0.188 3.774 3.960 0.003 0.000 0.239 166 G HA3 -0.188 3.774 3.960 0.003 0.000 0.239 166 G C -0.228 174.717 174.900 0.075 0.000 0.982 166 G CA 0.186 45.354 45.100 0.113 0.000 0.650 166 G HN 0.914 nan 8.290 nan 0.000 0.527 167 R N -1.814 118.725 120.500 0.065 0.000 2.728 167 R HA 0.593 4.935 4.340 0.003 0.000 0.274 167 R C -3.503 172.821 176.300 0.041 0.000 1.032 167 R CA -1.751 54.379 56.100 0.049 0.000 0.866 167 R CB 0.330 30.651 30.300 0.035 0.000 1.263 167 R HN 0.024 nan 8.270 nan 0.000 0.475 168 P HA 0.073 nan 4.420 nan 0.000 0.269 168 P C -0.491 176.820 177.300 0.018 0.000 1.215 168 P CA -0.183 62.940 63.100 0.037 0.000 0.780 168 P CB 0.475 32.208 31.700 0.055 0.000 0.898 169 L N 1.832 123.062 121.223 0.011 0.000 2.439 169 L HA 0.374 4.716 4.340 0.003 0.000 0.261 169 L C 0.272 177.166 176.870 0.040 0.000 1.153 169 L CA -0.450 54.389 54.840 -0.002 0.000 0.808 169 L CB 0.108 42.212 42.059 0.074 0.000 1.126 169 L HN 0.188 nan 8.230 nan 0.000 0.460 170 L N 0.835 122.068 121.223 0.016 0.000 2.362 170 L HA 0.693 5.035 4.340 0.003 0.000 0.275 170 L C 0.170 177.114 176.870 0.122 0.000 0.998 170 L CA -0.248 54.648 54.840 0.093 0.000 0.820 170 L CB 1.881 43.975 42.059 0.058 0.000 1.270 170 L HN 0.722 nan 8.230 nan 0.000 0.415 171 G N 0.670 109.565 108.800 0.159 0.000 3.176 171 G HA2 0.665 4.627 3.960 0.003 0.000 0.272 171 G HA3 0.665 4.627 3.960 0.003 0.000 0.272 171 G C -1.823 173.105 174.900 0.047 0.000 1.349 171 G CA -0.550 44.617 45.100 0.111 0.000 0.953 171 G HN 0.693 nan 8.290 nan 0.000 0.559 172 C N -0.382 118.884 119.300 -0.056 0.000 3.234 172 C HA 0.596 5.058 4.460 0.003 0.000 0.439 172 C C -0.468 174.472 174.990 -0.083 0.000 0.946 172 C CA -0.478 58.525 59.018 -0.024 0.000 1.193 172 C CB 0.439 28.191 27.740 0.021 0.000 1.579 172 C HN 0.862 nan 8.230 nan 0.000 0.614 173 T N 7.075 121.604 114.554 -0.041 0.000 2.806 173 T HA 0.435 4.787 4.350 0.003 0.000 0.290 173 T C 0.552 175.242 174.700 -0.015 0.000 0.966 173 T CA -0.308 61.778 62.100 -0.023 0.000 1.060 173 T CB 0.463 69.354 68.868 0.038 0.000 0.927 173 T HN 0.584 nan 8.240 nan 0.000 0.485 174 I N 3.780 124.324 120.570 -0.044 0.000 2.813 174 I HA 0.202 4.374 4.170 0.003 0.000 0.287 174 I C 0.701 176.790 176.117 -0.046 0.000 1.196 174 I CA 0.228 61.440 61.300 -0.147 0.000 1.421 174 I CB -0.026 37.637 38.000 -0.563 0.000 1.365 174 I HN 0.471 nan 8.210 nan 0.000 0.591 175 K N 5.709 126.085 120.400 -0.040 0.000 2.482 175 K HA 0.536 4.858 4.320 0.003 0.000 0.257 175 K C -2.477 174.128 176.600 0.009 0.000 0.969 175 K CA -1.572 54.726 56.287 0.017 0.000 0.842 175 K CB 1.582 34.104 32.500 0.036 0.000 1.359 175 K HN 0.283 nan 8.250 nan 0.000 0.441 176 P HA 0.094 nan 4.420 nan 0.000 0.269 176 P C 0.241 177.567 177.300 0.043 0.000 1.217 176 P CA -0.059 63.054 63.100 0.021 0.000 0.783 176 P CB 0.813 32.508 31.700 -0.009 0.000 0.898 177 K N 0.302 120.724 120.400 0.035 0.000 2.009 177 K HA -0.059 4.263 4.320 0.003 0.000 0.210 177 K C 0.844 177.483 176.600 0.065 0.000 1.049 177 K CA 1.193 57.519 56.287 0.066 0.000 0.929 177 K CB -0.267 32.258 32.500 0.042 0.000 0.714 177 K HN 0.390 nan 8.250 nan 0.000 0.440 178 L N -1.970 119.211 121.223 -0.071 0.000 2.309 178 L HA 0.427 4.769 4.340 0.003 0.000 0.261 178 L C 0.771 177.278 176.870 -0.604 0.000 1.021 178 L CA -0.373 54.268 54.840 -0.331 0.000 0.823 178 L CB 2.169 44.053 42.059 -0.292 0.000 1.366 178 L HN 0.474 nan 8.230 nan 0.000 0.423 179 G N 0.910 108.866 108.800 -1.407 0.000 2.218 179 G HA2 -0.181 3.781 3.960 0.003 0.000 0.216 179 G HA3 -0.181 3.781 3.960 0.003 0.000 0.216 179 G C -0.215 174.513 174.900 -0.287 0.000 0.994 179 G CA -0.530 44.055 45.100 -0.858 0.000 0.637 179 G HN 0.305 nan 8.290 nan 0.000 0.505 180 L N 2.334 123.529 121.223 -0.047 0.000 2.375 180 L HA 0.591 4.933 4.340 0.003 0.000 0.271 180 L C 1.478 178.554 176.870 0.344 0.000 1.107 180 L CA -0.166 54.789 54.840 0.192 0.000 0.806 180 L CB 1.506 43.752 42.059 0.311 0.000 1.146 180 L HN 0.434 nan 8.230 nan 0.000 0.447 181 S N 1.388 117.234 115.700 0.244 0.000 2.600 181 S HA 0.284 4.756 4.470 0.003 0.000 0.265 181 S C 1.093 175.818 174.600 0.209 0.000 1.325 181 S CA -0.137 58.190 58.200 0.211 0.000 1.002 181 S CB 1.472 64.737 63.200 0.109 0.000 0.921 181 S HN 0.707 nan 8.310 nan 0.000 0.554 182 A N 1.441 124.366 122.820 0.175 0.000 1.908 182 A HA -0.127 4.195 4.320 0.003 0.000 0.218 182 A C 2.119 179.769 177.584 0.110 0.000 1.181 182 A CA 2.125 54.306 52.037 0.239 0.000 0.627 182 A CB -1.083 18.140 19.000 0.371 0.000 0.818 182 A HN 0.906 nan 8.150 nan 0.000 0.445 183 K N 0.122 120.370 120.400 -0.253 0.000 2.097 183 K HA -0.094 4.228 4.320 0.003 0.000 0.205 183 K C 1.649 178.106 176.600 -0.239 0.000 1.050 183 K CA 1.723 57.593 56.287 -0.694 0.000 0.938 183 K CB -0.243 31.810 32.500 -0.746 0.000 0.718 183 K HN 0.433 nan 8.250 nan 0.000 0.442 184 N N -0.570 118.094 118.700 -0.059 0.000 2.270 184 N HA -0.128 4.614 4.740 0.003 0.000 0.181 184 N C 1.422 176.974 175.510 0.069 0.000 1.016 184 N CA 0.834 53.891 53.050 0.011 0.000 0.870 184 N CB -0.245 38.269 38.487 0.046 0.000 0.979 184 N HN 0.231 nan 8.380 nan 0.000 0.431 185 Y N 1.293 121.604 120.300 0.017 0.000 2.181 185 Y HA -0.104 4.448 4.550 0.003 0.000 0.288 185 Y C 2.430 178.331 175.900 0.002 0.000 1.146 185 Y CA 1.771 59.898 58.100 0.044 0.000 1.164 185 Y CB -0.591 37.928 38.460 0.098 0.000 0.982 185 Y HN 0.060 nan 8.280 nan 0.000 0.515 186 G N -0.632 108.257 108.800 0.148 0.000 2.408 186 G HA2 -0.271 3.691 3.960 0.003 0.000 0.217 186 G HA3 -0.271 3.691 3.960 0.003 0.000 0.217 186 G C 1.747 176.686 174.900 0.065 0.000 1.150 186 G CA 0.792 45.947 45.100 0.092 0.000 0.776 186 G HN 0.352 nan 8.290 nan 0.000 0.542 187 R N 0.592 121.112 120.500 0.032 0.000 2.073 187 R HA 0.063 4.405 4.340 0.003 0.000 0.234 187 R C 2.779 179.118 176.300 0.064 0.000 1.134 187 R CA 1.567 57.710 56.100 0.071 0.000 0.952 187 R CB -0.466 29.847 30.300 0.021 0.000 0.850 187 R HN 0.231 nan 8.270 nan 0.000 0.433 188 A N 0.833 123.645 122.820 -0.014 0.000 1.902 188 A HA -0.221 4.101 4.320 0.003 0.000 0.217 188 A C 2.581 180.130 177.584 -0.058 0.000 1.181 188 A CA 1.540 53.540 52.037 -0.061 0.000 0.623 188 A CB -1.323 17.591 19.000 -0.143 0.000 0.818 188 A HN 0.697 nan 8.150 nan 0.000 0.443 189 C N -1.504 117.762 119.300 -0.057 0.000 2.413 189 C HA -0.178 4.284 4.460 0.003 0.000 0.277 189 C C 2.518 177.529 174.990 0.035 0.000 1.228 189 C CA 1.503 60.514 59.018 -0.012 0.000 1.731 189 C CB -1.447 26.253 27.740 -0.067 0.000 2.042 189 C HN 0.721 nan 8.230 nan 0.000 0.468 190 Y N 2.048 122.330 120.300 -0.029 0.000 2.165 190 Y HA -0.107 4.445 4.550 0.003 0.000 0.286 190 Y C 2.378 178.272 175.900 -0.011 0.000 1.155 190 Y CA 2.381 60.473 58.100 -0.012 0.000 1.164 190 Y CB -0.670 37.788 38.460 -0.003 0.000 0.978 190 Y HN 0.390 nan 8.280 nan 0.000 0.513 191 E N -0.511 119.486 120.200 -0.339 0.000 2.106 191 E HA -0.193 4.158 4.350 0.003 0.000 0.192 191 E C 2.473 178.906 176.600 -0.279 0.000 0.984 191 E CA 1.369 57.515 56.400 -0.422 0.000 0.806 191 E CB -0.843 28.751 29.700 -0.177 0.000 0.750 191 E HN 0.553 nan 8.360 nan 0.000 0.458 192 C N 0.663 119.868 119.300 -0.159 0.000 2.453 192 C HA -0.055 4.407 4.460 0.003 0.000 0.277 192 C C 2.852 177.776 174.990 -0.110 0.000 1.262 192 C CA 0.341 59.297 59.018 -0.104 0.000 1.718 192 C CB -1.095 26.615 27.740 -0.050 0.000 2.031 192 C HN 0.351 nan 8.230 nan 0.000 0.480 193 L N 1.204 122.367 121.223 -0.100 0.000 2.141 193 L HA -0.122 4.220 4.340 0.003 0.000 0.209 193 L C 2.870 179.676 176.870 -0.105 0.000 1.094 193 L CA 1.520 56.318 54.840 -0.069 0.000 0.763 193 L CB -0.687 41.367 42.059 -0.008 0.000 0.908 193 L HN 0.479 nan 8.230 nan 0.000 0.437 194 R N 0.398 120.773 120.500 -0.208 0.000 2.235 194 R HA -0.035 4.307 4.340 0.003 0.000 0.213 194 R C 1.871 178.083 176.300 -0.147 0.000 1.059 194 R CA 1.160 57.144 56.100 -0.193 0.000 0.997 194 R CB -0.604 29.468 30.300 -0.381 0.000 0.884 194 R HN 0.220 nan 8.270 nan 0.000 0.462 195 G N -0.440 108.268 108.800 -0.152 0.000 2.813 195 G HA2 0.232 4.194 3.960 0.003 0.000 0.209 195 G HA3 0.232 4.194 3.960 0.003 0.000 0.209 195 G C 0.901 175.747 174.900 -0.091 0.000 1.150 195 G CA 0.308 45.336 45.100 -0.120 0.000 0.785 195 G HN 0.577 nan 8.290 nan 0.000 0.535 196 G N -0.844 107.908 108.800 -0.081 0.000 2.273 196 G HA2 -0.162 3.800 3.960 0.003 0.000 0.162 196 G HA3 -0.162 3.800 3.960 0.003 0.000 0.162 196 G C 0.286 175.144 174.900 -0.070 0.000 1.006 196 G CA -0.325 44.735 45.100 -0.066 0.000 0.704 196 G HN 0.317 nan 8.290 nan 0.000 0.487 197 L N 1.268 122.449 121.223 -0.069 0.000 2.436 197 L HA 0.363 4.705 4.340 0.003 0.000 0.265 197 L C 1.061 177.859 176.870 -0.118 0.000 1.168 197 L CA -0.631 54.170 54.840 -0.065 0.000 0.815 197 L CB 0.556 42.599 42.059 -0.028 0.000 1.109 197 L HN -0.018 nan 8.230 nan 0.000 0.462 198 D N 1.042 121.314 120.400 -0.214 0.000 2.213 198 D HA 0.047 4.689 4.640 0.003 0.000 0.205 198 D C -0.168 175.847 176.300 -0.475 0.000 0.961 198 D CA 1.482 55.204 54.000 -0.463 0.000 0.853 198 D CB 0.314 40.619 40.800 -0.825 0.000 0.967 198 D HN 0.141 nan 8.370 nan 0.000 0.496 199 F N -0.305 119.622 119.950 -0.039 0.000 2.599 199 F HA 0.327 4.856 4.527 0.003 0.000 0.311 199 F C 0.564 176.232 175.800 -0.221 0.000 1.076 199 F CA -1.095 56.828 58.000 -0.128 0.000 0.937 199 F CB 1.666 40.554 39.000 -0.186 0.000 1.282 199 F HN -0.352 nan 8.300 nan 0.000 0.460 203 D N 0.895 121.446 120.400 0.251 0.000 2.362 203 D HA -0.015 4.627 4.640 0.003 0.000 0.238 203 D C 1.506 177.809 176.300 0.005 0.000 1.212 203 D CA 0.036 54.106 54.000 0.117 0.000 0.902 203 D CB 1.012 41.893 40.800 0.136 0.000 1.180 203 D HN 0.401 nan 8.370 nan 0.000 0.445 204 E N 1.905 121.991 120.200 -0.189 0.000 2.160 204 E HA -0.251 4.101 4.350 0.003 0.000 0.195 204 E C 0.773 177.271 176.600 -0.169 0.000 0.991 204 E CA 1.198 57.363 56.400 -0.391 0.000 0.810 204 E CB -0.477 28.581 29.700 -1.071 0.000 0.742 204 E HN 0.502 nan 8.360 nan 0.000 0.466 205 N N 1.047 119.701 118.700 -0.077 0.000 2.336 205 N HA 0.001 4.743 4.740 0.003 0.000 0.189 205 N C 0.092 175.647 175.510 0.074 0.000 1.113 205 N CA -0.048 53.000 53.050 -0.003 0.000 0.858 205 N CB 0.049 38.544 38.487 0.013 0.000 0.970 205 N HN -0.045 nan 8.380 nan 0.000 0.471 206 V N 1.872 121.844 119.914 0.096 0.000 2.387 206 V HA 0.174 4.296 4.120 0.003 0.000 0.260 206 V C 0.251 176.402 176.094 0.097 0.000 1.054 206 V CA -0.127 62.253 62.300 0.133 0.000 0.967 206 V CB -0.381 31.521 31.823 0.132 0.000 1.036 206 V HN 0.320 nan 8.190 nan 0.000 0.481 207 N N 2.638 121.382 118.700 0.073 0.000 3.153 207 N HA 0.265 5.007 4.740 0.003 0.000 0.177 207 N C -0.257 175.293 175.510 0.066 0.000 1.389 207 N CA -0.354 52.733 53.050 0.061 0.000 1.117 207 N CB 0.680 39.176 38.487 0.015 0.000 1.201 207 N HN 0.505 nan 8.380 nan 0.000 0.503 208 S N 0.105 115.813 115.700 0.013 0.000 2.619 208 S HA 0.494 4.966 4.470 0.003 0.000 0.280 208 S C -1.825 172.699 174.600 -0.126 0.000 1.150 208 S CA -0.389 57.815 58.200 0.006 0.000 0.978 208 S CB 1.395 64.713 63.200 0.196 0.000 1.041 208 S HN 0.289 nan 8.310 nan 0.000 0.485 209 Q N 3.011 122.618 119.800 -0.321 0.000 2.565 209 Q HA 0.457 4.799 4.340 0.003 0.000 0.294 209 Q C -2.184 173.540 176.000 -0.460 0.000 1.005 209 Q CA -1.638 53.907 55.803 -0.429 0.000 0.771 209 Q CB 1.737 30.015 28.738 -0.767 0.000 1.486 209 Q HN 0.285 nan 8.270 nan 0.000 0.422 210 P HA -0.164 nan 4.420 nan 0.000 0.216 210 P C 0.568 177.782 177.300 -0.144 0.000 1.150 210 P CA 1.331 64.346 63.100 -0.143 0.000 0.843 210 P CB 0.055 31.747 31.700 -0.013 0.000 0.787 211 F N -2.472 117.490 119.950 0.020 0.000 2.661 211 F HA 0.295 4.824 4.527 0.003 0.000 0.298 211 F C 0.861 176.677 175.800 0.027 0.000 1.137 211 F CA 0.072 58.088 58.000 0.025 0.000 1.454 211 F CB -0.593 38.427 39.000 0.033 0.000 1.103 211 F HN -0.175 nan 8.300 nan 0.000 0.577 212 M N 1.235 120.547 119.600 -0.481 0.000 2.396 212 M HA 0.309 4.791 4.480 0.003 0.000 0.222 212 M C -1.543 174.584 176.300 -0.288 0.000 0.972 212 M CA -0.484 54.681 55.300 -0.226 0.000 0.887 212 M CB 0.985 33.559 32.600 -0.044 0.000 2.378 212 M HN -0.186 nan 8.290 nan 0.000 0.446 213 R N 3.667 124.061 120.500 -0.176 0.000 2.459 213 R HA 0.320 4.662 4.340 0.003 0.000 0.281 213 R C 1.012 177.209 176.300 -0.170 0.000 1.050 213 R CA -0.241 55.749 56.100 -0.182 0.000 1.055 213 R CB 0.675 30.839 30.300 -0.226 0.000 1.045 213 R HN 0.961 nan 8.270 nan 0.000 0.495 214 W N 3.863 125.050 121.300 -0.188 0.000 2.363 214 W HA -0.116 4.546 4.660 0.003 0.000 0.296 214 W C 1.082 177.422 176.519 -0.298 0.000 1.212 214 W CA 0.674 57.884 57.345 -0.225 0.000 1.260 214 W CB -0.401 28.845 29.460 -0.357 0.000 1.131 214 W HN 0.559 nan 8.180 nan 0.000 0.530 215 R N 0.996 120.603 120.500 -1.488 0.000 2.115 215 R HA -0.121 4.221 4.340 0.003 0.000 0.226 215 R C 1.759 177.787 176.300 -0.453 0.000 1.100 215 R CA 1.792 57.080 56.100 -1.353 0.000 0.980 215 R CB -0.316 28.897 30.300 -1.813 0.000 0.875 215 R HN -0.032 nan 8.270 nan 0.000 0.445 216 D N 0.062 120.250 120.400 -0.352 0.000 2.117 216 D HA -0.184 4.458 4.640 0.003 0.000 0.198 216 D C 1.847 178.198 176.300 0.086 0.000 0.982 216 D CA 0.982 54.899 54.000 -0.138 0.000 0.828 216 D CB -0.185 40.600 40.800 -0.025 0.000 0.967 216 D HN 0.234 nan 8.370 nan 0.000 0.464 217 R N -0.250 120.356 120.500 0.176 0.000 2.081 217 R HA -0.142 4.200 4.340 0.003 0.000 0.235 217 R C 2.186 178.736 176.300 0.417 0.000 1.131 217 R CA 0.988 57.277 56.100 0.315 0.000 0.960 217 R CB -0.263 30.189 30.300 0.254 0.000 0.856 217 R HN 0.036 nan 8.270 nan 0.000 0.436 218 F N 0.210 120.257 119.950 0.161 0.000 2.134 218 F HA -0.155 4.374 4.527 0.003 0.000 0.299 218 F C 2.362 178.211 175.800 0.082 0.000 1.097 218 F CA 0.810 58.925 58.000 0.192 0.000 1.264 218 F CB -0.873 38.366 39.000 0.399 0.000 1.001 218 F HN -0.158 nan 8.300 nan 0.000 0.479 219 V N -0.635 119.432 119.914 0.255 0.000 2.261 219 V HA -0.303 3.819 4.120 0.003 0.000 0.246 219 V C 2.287 178.347 176.094 -0.055 0.000 1.047 219 V CA 1.848 64.156 62.300 0.013 0.000 1.015 219 V CB -0.753 30.935 31.823 -0.224 0.000 0.642 219 V HN 0.140 nan 8.190 nan 0.000 0.446 220 F N -0.807 119.204 119.950 0.102 0.000 2.259 220 F HA -0.096 4.433 4.527 0.003 0.000 0.298 220 F C 2.482 178.292 175.800 0.017 0.000 1.088 220 F CA 1.163 59.198 58.000 0.058 0.000 1.358 220 F CB -1.146 37.894 39.000 0.066 0.000 1.040 220 F HN 0.154 nan 8.300 nan 0.000 0.505 221 C N -0.307 119.088 119.300 0.158 0.000 2.450 221 C HA 0.009 4.471 4.460 0.003 0.000 0.279 221 C C 3.094 178.035 174.990 -0.082 0.000 1.335 221 C CA 0.801 59.799 59.018 -0.033 0.000 1.749 221 C CB -1.476 26.128 27.740 -0.226 0.000 1.963 221 C HN 0.495 nan 8.230 nan 0.000 0.501 222 A N 0.505 123.278 122.820 -0.078 0.000 1.877 222 A HA -0.240 4.082 4.320 0.003 0.000 0.216 222 A C 2.130 179.620 177.584 -0.155 0.000 1.186 222 A CA 1.926 53.833 52.037 -0.217 0.000 0.620 222 A CB -0.710 18.231 19.000 -0.097 0.000 0.822 222 A HN 0.696 nan 8.150 nan 0.000 0.443 223 E N -0.109 120.111 120.200 0.034 0.000 2.070 223 E HA -0.197 4.155 4.350 0.003 0.000 0.197 223 E C 2.141 178.774 176.600 0.054 0.000 1.004 223 E CA 1.258 57.718 56.400 0.101 0.000 0.805 223 E CB -0.275 29.506 29.700 0.134 0.000 0.744 223 E HN 0.543 nan 8.360 nan 0.000 0.451 224 A N 0.916 123.760 122.820 0.039 0.000 1.902 224 A HA -0.166 4.156 4.320 0.003 0.000 0.217 224 A C 2.173 179.800 177.584 0.071 0.000 1.181 224 A CA 1.383 53.464 52.037 0.074 0.000 0.623 224 A CB -0.620 18.438 19.000 0.097 0.000 0.818 224 A HN 0.339 nan 8.150 nan 0.000 0.443 225 I N -1.746 118.782 120.570 -0.070 0.000 2.163 225 I HA -0.291 3.881 4.170 0.003 0.000 0.243 225 I C 2.314 178.401 176.117 -0.050 0.000 1.085 225 I CA 1.474 62.699 61.300 -0.126 0.000 1.347 225 I CB -0.388 37.385 38.000 -0.378 0.000 1.044 225 I HN 0.392 nan 8.210 nan 0.000 0.408 226 Y N 0.574 120.912 120.300 0.064 0.000 2.314 226 Y HA -0.141 4.411 4.550 0.003 0.000 0.293 226 Y C 2.481 178.409 175.900 0.048 0.000 1.129 226 Y CA 0.810 58.938 58.100 0.046 0.000 1.201 226 Y CB -0.670 37.806 38.460 0.026 0.000 0.999 226 Y HN 0.101 nan 8.280 nan 0.000 0.541 227 K N 0.363 120.868 120.400 0.176 0.000 2.057 227 K HA -0.149 4.173 4.320 0.003 0.000 0.206 227 K C 2.299 179.020 176.600 0.202 0.000 1.050 227 K CA 1.561 57.906 56.287 0.096 0.000 0.935 227 K CB -0.113 32.316 32.500 -0.118 0.000 0.715 227 K HN 0.369 nan 8.250 nan 0.000 0.439 228 S N 0.332 116.207 115.700 0.292 0.000 2.383 228 S HA -0.220 4.252 4.470 0.003 0.000 0.227 228 S C 2.110 176.800 174.600 0.150 0.000 1.026 228 S CA 1.160 59.521 58.200 0.269 0.000 0.981 228 S CB -0.305 63.016 63.200 0.202 0.000 0.818 228 S HN 0.462 nan 8.310 nan 0.000 0.472 229 Q N 1.498 121.382 119.800 0.141 0.000 2.084 229 Q HA -0.023 4.319 4.340 0.003 0.000 0.202 229 Q C 2.255 178.317 176.000 0.103 0.000 0.978 229 Q CA 1.423 57.296 55.803 0.116 0.000 0.844 229 Q CB -0.614 28.220 28.738 0.159 0.000 0.898 229 Q HN 0.701 nan 8.270 nan 0.000 0.426 230 A N 0.713 123.603 122.820 0.117 0.000 1.933 230 A HA -0.203 4.119 4.320 0.003 0.000 0.218 230 A C 1.798 179.428 177.584 0.077 0.000 1.175 230 A CA 1.586 53.673 52.037 0.084 0.000 0.628 230 A CB -0.460 18.586 19.000 0.076 0.000 0.814 230 A HN 0.535 nan 8.150 nan 0.000 0.444 231 E N -0.780 119.481 120.200 0.101 0.000 2.072 231 E HA -0.124 4.228 4.350 0.003 0.000 0.190 231 E C 2.188 178.826 176.600 0.063 0.000 0.982 231 E CA 1.637 58.093 56.400 0.093 0.000 0.803 231 E CB -0.224 29.564 29.700 0.146 0.000 0.755 231 E HN 0.835 nan 8.360 nan 0.000 0.453 232 T N -3.292 111.297 114.554 0.057 0.000 3.051 232 T HA 0.190 4.542 4.350 0.003 0.000 0.255 232 T C 1.668 176.385 174.700 0.029 0.000 1.085 232 T CA 0.646 62.766 62.100 0.033 0.000 1.109 232 T CB 0.496 69.374 68.868 0.017 0.000 0.921 232 T HN 0.280 nan 8.240 nan 0.000 0.488 233 G N 1.100 109.922 108.800 0.037 0.000 2.184 233 G HA2 -0.227 3.735 3.960 0.003 0.000 0.264 233 G HA3 -0.227 3.735 3.960 0.003 0.000 0.264 233 G C -0.209 174.705 174.900 0.024 0.000 0.975 233 G CA 0.253 45.372 45.100 0.032 0.000 0.642 233 G HN 0.666 nan 8.290 nan 0.000 0.536 234 E N -0.407 119.803 120.200 0.016 0.000 2.191 234 E HA 0.566 4.918 4.350 0.003 0.000 0.274 234 E C 0.494 177.094 176.600 0.001 0.000 0.948 234 E CA -0.998 55.400 56.400 -0.003 0.000 0.802 234 E CB 1.523 31.207 29.700 -0.026 0.000 1.137 234 E HN 0.307 nan 8.360 nan 0.000 0.397 235 I N 3.275 123.839 120.570 -0.010 0.000 2.618 235 I HA -0.016 4.156 4.170 0.003 0.000 0.284 235 I C 0.403 176.507 176.117 -0.022 0.000 1.146 235 I CA 0.506 61.811 61.300 0.008 0.000 1.425 235 I CB 0.117 38.120 38.000 0.004 0.000 1.383 235 I HN 0.173 nan 8.210 nan 0.000 0.562 236 K N 4.398 124.815 120.400 0.028 0.000 2.340 236 K HA 0.788 5.110 4.320 0.003 0.000 0.244 236 K C -0.277 176.386 176.600 0.106 0.000 0.973 236 K CA -0.728 55.571 56.287 0.019 0.000 0.828 236 K CB 2.191 34.712 32.500 0.035 0.000 1.226 236 K HN 0.769 nan 8.250 nan 0.000 0.437 237 G N -0.138 108.791 108.800 0.215 0.000 2.690 237 G HA2 0.461 4.423 3.960 0.003 0.000 0.291 237 G HA3 0.461 4.423 3.960 0.003 0.000 0.291 237 G C -1.973 173.101 174.900 0.291 0.000 1.403 237 G CA -0.400 44.887 45.100 0.313 0.000 0.864 237 G HN 0.621 nan 8.290 nan 0.000 0.480 238 H N -0.105 119.010 119.070 0.074 0.000 2.924 238 H HA 0.543 5.101 4.556 0.003 0.000 0.333 238 H C -1.199 174.133 175.328 0.006 0.000 0.979 238 H CA -0.794 55.240 56.048 -0.024 0.000 1.326 238 H CB 0.745 30.491 29.762 -0.028 0.000 1.600 238 H HN 0.372 nan 8.280 nan 0.000 0.520 239 Y N 5.368 125.368 120.300 -0.500 0.000 2.650 239 Y HA 0.126 4.678 4.550 0.003 0.000 0.342 239 Y C 0.172 175.903 175.900 -0.282 0.000 1.110 239 Y CA -0.611 57.270 58.100 -0.364 0.000 1.438 239 Y CB -0.408 37.822 38.460 -0.384 0.000 1.181 239 Y HN 0.473 nan 8.280 nan 0.000 0.526 240 L N 4.415 125.608 121.223 -0.050 0.000 2.290 240 L HA 0.228 4.570 4.340 0.003 0.000 0.284 240 L C 0.546 177.401 176.870 -0.024 0.000 1.078 240 L CA -0.433 54.288 54.840 -0.198 0.000 0.815 240 L CB 0.514 42.050 42.059 -0.872 0.000 1.162 240 L HN 0.556 nan 8.230 nan 0.000 0.435 241 N N 2.109 120.901 118.700 0.154 0.000 2.430 241 N HA 0.195 4.937 4.740 0.003 0.000 0.265 241 N C 0.333 176.002 175.510 0.265 0.000 1.100 241 N CA 0.035 53.206 53.050 0.201 0.000 0.961 241 N CB 1.853 40.449 38.487 0.182 0.000 1.075 241 N HN 0.708 nan 8.380 nan 0.000 0.478 242 A N 2.647 125.575 122.820 0.179 0.000 2.308 242 A HA 0.109 4.431 4.320 0.003 0.000 0.217 242 A C 0.694 178.314 177.584 0.060 0.000 1.216 242 A CA -0.028 52.060 52.037 0.084 0.000 0.864 242 A CB -0.226 18.780 19.000 0.011 0.000 0.902 242 A HN 0.568 nan 8.150 nan 0.000 0.499 243 T N 1.783 116.433 114.554 0.159 0.000 2.908 243 T HA 0.456 4.808 4.350 0.003 0.000 0.301 243 T C 0.249 174.959 174.700 0.016 0.000 1.019 243 T CA 0.974 63.167 62.100 0.156 0.000 1.152 243 T CB 0.697 69.587 68.868 0.038 0.000 0.966 243 T HN 0.726 nan 8.240 nan 0.000 0.540 244 A N 2.356 125.176 122.820 0.000 0.000 2.568 244 A HA 0.798 5.120 4.320 0.003 0.000 0.291 244 A C 1.247 178.805 177.584 -0.043 0.000 1.159 244 A CA -0.264 51.733 52.037 -0.067 0.000 0.679 244 A CB 0.561 19.468 19.000 -0.155 0.000 1.285 244 A HN 0.756 nan 8.150 nan 0.000 0.428 245 G N -0.855 107.912 108.800 -0.055 0.000 2.511 245 G HA2 0.369 4.331 3.960 0.003 0.000 0.217 245 G HA3 0.369 4.331 3.960 0.003 0.000 0.217 245 G C 0.630 175.508 174.900 -0.037 0.000 1.133 245 G CA 1.701 46.778 45.100 -0.038 0.000 0.792 245 G HN 1.598 nan 8.290 nan 0.000 0.539 246 T N -4.198 110.325 114.554 -0.052 0.000 2.896 246 T HA 0.297 4.649 4.350 0.003 0.000 0.297 246 T C 0.810 175.470 174.700 -0.067 0.000 1.108 246 T CA -0.338 61.732 62.100 -0.049 0.000 1.004 246 T CB 1.410 70.248 68.868 -0.049 0.000 1.159 246 T HN -0.094 nan 8.240 nan 0.000 0.499 247 C N 0.587 119.851 119.300 -0.059 0.000 2.435 247 C HA 0.008 4.470 4.460 0.003 0.000 0.279 247 C C 2.585 177.513 174.990 -0.103 0.000 1.321 247 C CA 0.745 59.716 59.018 -0.078 0.000 1.752 247 C CB -1.321 26.384 27.740 -0.058 0.000 1.959 247 C HN 1.008 nan 8.230 nan 0.000 0.500 248 E N 0.897 121.045 120.200 -0.087 0.000 2.106 248 E HA -0.133 4.219 4.350 0.003 0.000 0.192 248 E C 2.221 178.740 176.600 -0.134 0.000 0.984 248 E CA 0.867 57.211 56.400 -0.094 0.000 0.806 248 E CB -0.259 29.403 29.700 -0.064 0.000 0.750 248 E HN 0.522 nan 8.360 nan 0.000 0.458 249 E N 0.144 120.256 120.200 -0.145 0.000 2.106 249 E HA -0.143 4.209 4.350 0.003 0.000 0.192 249 E C 1.994 178.409 176.600 -0.309 0.000 0.984 249 E CA 0.680 56.948 56.400 -0.220 0.000 0.806 249 E CB -0.223 29.357 29.700 -0.200 0.000 0.750 249 E HN 0.331 nan 8.360 nan 0.000 0.458 250 M N 0.336 119.794 119.600 -0.236 0.000 2.080 250 M HA -0.184 4.298 4.480 0.003 0.000 0.260 250 M C 1.874 177.996 176.300 -0.296 0.000 1.068 250 M CA 1.453 56.605 55.300 -0.247 0.000 1.109 250 M CB 0.007 32.493 32.600 -0.190 0.000 1.342 250 M HN 0.003 nan 8.290 nan 0.000 0.405 251 I N 0.561 120.961 120.570 -0.283 0.000 2.315 251 I HA -0.264 3.908 4.170 0.003 0.000 0.248 251 I C 2.314 178.229 176.117 -0.337 0.000 1.117 251 I CA 1.421 62.502 61.300 -0.365 0.000 1.404 251 I CB -1.365 36.461 38.000 -0.290 0.000 1.071 251 I HN 0.429 nan 8.210 nan 0.000 0.419 252 K N 1.079 121.320 120.400 -0.264 0.000 2.063 252 K HA -0.190 4.132 4.320 0.003 0.000 0.208 252 K C 2.284 178.727 176.600 -0.263 0.000 1.048 252 K CA 1.514 57.680 56.287 -0.200 0.000 0.928 252 K CB 0.033 32.420 32.500 -0.188 0.000 0.713 252 K HN 0.217 nan 8.250 nan 0.000 0.442 253 R N -0.343 119.831 120.500 -0.544 0.000 2.075 253 R HA -0.040 4.302 4.340 0.003 0.000 0.232 253 R C 2.415 178.740 176.300 0.042 0.000 1.126 253 R CA 1.131 56.855 56.100 -0.627 0.000 0.963 253 R CB -0.337 29.459 30.300 -0.840 0.000 0.858 253 R HN 0.213 nan 8.270 nan 0.000 0.435 254 A N 0.847 123.615 122.820 -0.085 0.000 1.933 254 A HA -0.113 4.209 4.320 0.003 0.000 0.218 254 A C 2.347 179.974 177.584 0.072 0.000 1.175 254 A CA 1.331 53.356 52.037 -0.021 0.000 0.628 254 A CB -0.519 18.309 19.000 -0.286 0.000 0.814 254 A HN 0.115 nan 8.150 nan 0.000 0.444 255 V N -1.374 118.516 119.914 -0.041 0.000 2.407 255 V HA -0.220 3.902 4.120 0.003 0.000 0.248 255 V C 2.254 178.542 176.094 0.324 0.000 1.055 255 V CA 2.088 64.482 62.300 0.157 0.000 1.049 255 V CB -0.839 31.034 31.823 0.084 0.000 0.662 255 V HN 0.640 nan 8.190 nan 0.000 0.455 256 F N 1.356 121.440 119.950 0.224 0.000 2.259 256 F HA 0.036 4.565 4.527 0.003 0.000 0.298 256 F C 2.226 178.249 175.800 0.373 0.000 1.088 256 F CA 0.832 59.023 58.000 0.319 0.000 1.358 256 F CB -0.600 38.666 39.000 0.443 0.000 1.040 256 F HN 0.077 nan 8.300 nan 0.000 0.505 257 A N 0.655 123.693 122.820 0.364 0.000 1.933 257 A HA -0.172 4.150 4.320 0.003 0.000 0.218 257 A C 2.433 180.061 177.584 0.074 0.000 1.175 257 A CA 1.345 53.459 52.037 0.128 0.000 0.628 257 A CB -0.713 18.360 19.000 0.122 0.000 0.814 257 A HN 0.285 nan 8.150 nan 0.000 0.444 258 R N 0.168 120.770 120.500 0.169 0.000 2.081 258 R HA -0.156 4.186 4.340 0.003 0.000 0.235 258 R C 2.063 178.425 176.300 0.102 0.000 1.131 258 R CA 1.963 58.156 56.100 0.156 0.000 0.960 258 R CB -0.616 29.836 30.300 0.255 0.000 0.856 258 R HN 0.780 nan 8.270 nan 0.000 0.436 259 E N 0.220 120.486 120.200 0.110 0.000 2.118 259 E HA -0.165 4.186 4.350 0.003 0.000 0.195 259 E C 2.001 178.598 176.600 -0.005 0.000 0.992 259 E CA 1.040 57.491 56.400 0.085 0.000 0.804 259 E CB -0.068 29.748 29.700 0.194 0.000 0.741 259 E HN 0.329 nan 8.360 nan 0.000 0.458 260 L N -0.602 120.541 121.223 -0.134 0.000 2.465 260 L HA 0.039 4.381 4.340 0.003 0.000 0.224 260 L C 1.604 178.522 176.870 0.080 0.000 1.145 260 L CA 0.606 55.385 54.840 -0.102 0.000 0.834 260 L CB -0.082 41.822 42.059 -0.258 0.000 0.944 260 L HN 0.465 nan 8.230 nan 0.000 0.451 261 G N 0.292 109.134 108.800 0.071 0.000 2.143 261 G HA2 -0.262 3.700 3.960 0.003 0.000 0.249 261 G HA3 -0.262 3.700 3.960 0.003 0.000 0.249 261 G C 0.410 175.410 174.900 0.165 0.000 0.981 261 G CA 0.246 45.414 45.100 0.115 0.000 0.665 261 G HN 0.261 nan 8.290 nan 0.000 0.528 262 V N -2.093 117.885 119.914 0.106 0.000 3.185 262 V HA 0.683 4.805 4.120 0.003 0.000 0.305 262 V C 0.012 176.138 176.094 0.053 0.000 1.090 262 V CA -0.660 61.676 62.300 0.060 0.000 1.107 262 V CB 1.108 32.897 31.823 -0.057 0.000 1.061 262 V HN 0.078 nan 8.190 nan 0.000 0.480 263 P HA 0.307 nan 4.420 nan 0.000 0.239 263 P C 0.064 177.364 177.300 -0.001 0.000 1.188 263 P CA 0.657 63.781 63.100 0.040 0.000 0.794 263 P CB 0.621 32.373 31.700 0.087 0.000 0.937 264 I N 0.045 120.614 120.570 -0.001 0.000 2.722 264 I HA 0.308 4.480 4.170 0.003 0.000 0.292 264 I C -1.231 174.850 176.117 -0.060 0.000 1.267 264 I CA -1.257 60.002 61.300 -0.069 0.000 1.036 264 I CB 2.506 40.430 38.000 -0.127 0.000 1.281 264 I HN -0.294 nan 8.210 nan 0.000 0.423 265 V N 4.430 124.292 119.914 -0.087 0.000 3.158 265 V HA 0.734 4.856 4.120 0.003 0.000 0.315 265 V C -0.428 175.627 176.094 -0.065 0.000 1.148 265 V CA -0.795 61.476 62.300 -0.048 0.000 1.042 265 V CB 1.846 33.671 31.823 0.003 0.000 1.101 265 V HN 0.901 nan 8.190 nan 0.000 0.448 266 M N 0.478 120.096 119.600 0.031 0.000 2.691 266 M HA 0.716 5.198 4.480 0.003 0.000 0.293 266 M C -1.008 175.394 176.300 0.170 0.000 1.259 266 M CA -0.576 54.778 55.300 0.089 0.000 0.827 266 M CB 2.419 35.150 32.600 0.217 0.000 1.753 266 M HN 1.014 nan 8.290 nan 0.000 0.465 267 H N -0.092 118.995 119.070 0.029 0.000 3.038 267 H HA 0.298 4.856 4.556 0.004 0.000 0.362 267 H C -1.859 173.501 175.328 0.053 0.000 1.167 267 H CA -0.606 55.453 56.048 0.018 0.000 1.197 267 H CB 2.172 31.924 29.762 -0.017 0.000 1.840 267 H HN 0.842 nan 8.280 nan 0.000 0.540 268 D N 4.921 125.043 120.400 -0.463 0.000 2.479 268 D HA 0.005 4.647 4.640 0.003 0.000 0.218 268 D C 0.950 176.939 176.300 -0.519 0.000 1.131 268 D CA -0.181 53.638 54.000 -0.302 0.000 0.916 268 D CB 0.119 40.778 40.800 -0.236 0.000 1.022 268 D HN 0.514 nan 8.370 nan 0.000 0.515 269 Y N 1.121 121.142 120.300 -0.465 0.000 2.352 269 Y HA -0.034 4.518 4.550 0.003 0.000 0.292 269 Y C 1.256 176.854 175.900 -0.504 0.000 1.136 269 Y CA 0.857 58.683 58.100 -0.456 0.000 1.227 269 Y CB -0.462 37.801 38.460 -0.328 0.000 0.991 269 Y HN 0.236 nan 8.280 nan 0.000 0.545 270 L N 0.340 121.083 121.223 -0.799 0.000 2.202 270 L HA -0.026 4.316 4.340 0.003 0.000 0.205 270 L C 2.570 179.215 176.870 -0.375 0.000 1.083 270 L CA 1.366 55.766 54.840 -0.734 0.000 0.790 270 L CB -0.729 40.941 42.059 -0.649 0.000 0.942 270 L HN 0.394 nan 8.230 nan 0.000 0.452 271 T N -3.426 110.956 114.554 -0.287 0.000 2.942 271 T HA -0.001 4.351 4.350 0.003 0.000 0.265 271 T C 1.886 176.487 174.700 -0.165 0.000 1.062 271 T CA 0.832 62.822 62.100 -0.184 0.000 1.139 271 T CB -0.446 68.337 68.868 -0.141 0.000 0.883 271 T HN 0.308 nan 8.240 nan 0.000 0.468 272 G N 1.311 109.976 108.800 -0.226 0.000 2.396 272 G HA2 0.438 4.400 3.960 0.003 0.000 0.214 272 G HA3 0.438 4.400 3.960 0.003 0.000 0.214 272 G C 0.864 175.737 174.900 -0.046 0.000 1.166 272 G CA 0.208 45.251 45.100 -0.094 0.000 0.793 272 G HN 1.223 nan 8.290 nan 0.000 0.533 273 G N -1.911 106.807 108.800 -0.137 0.000 2.587 273 G HA2 -0.028 3.934 3.960 0.003 0.000 0.686 273 G HA3 -0.028 3.934 3.960 0.003 0.000 0.686 273 G C 0.127 174.978 174.900 -0.082 0.000 1.236 273 G CA -0.193 44.827 45.100 -0.133 0.000 0.820 273 G HN 0.077 nan 8.290 nan 0.000 0.645 274 F N 0.552 120.506 119.950 0.007 0.000 2.186 274 F HA -0.001 4.528 4.527 0.003 0.000 0.299 274 F C 3.110 178.910 175.800 0.001 0.000 1.090 274 F CA 2.289 60.293 58.000 0.007 0.000 1.307 274 F CB -0.435 38.515 39.000 -0.083 0.000 1.019 274 F HN 0.554 nan 8.300 nan 0.000 0.489 275 T N -0.233 114.425 114.554 0.172 0.000 2.708 275 T HA -0.195 4.157 4.350 0.003 0.000 0.266 275 T C 2.312 177.032 174.700 0.034 0.000 1.037 275 T CA 1.406 63.556 62.100 0.084 0.000 1.146 275 T CB -0.658 68.246 68.868 0.061 0.000 0.865 275 T HN 0.286 nan 8.240 nan 0.000 0.435 276 A N 1.671 124.513 122.820 0.036 0.000 1.898 276 A HA -0.126 4.196 4.320 0.003 0.000 0.216 276 A C 2.156 179.695 177.584 -0.075 0.000 1.181 276 A CA 2.002 54.029 52.037 -0.017 0.000 0.620 276 A CB -0.908 18.108 19.000 0.027 0.000 0.819 276 A HN 0.526 nan 8.150 nan 0.000 0.442 277 N N -0.572 118.155 118.700 0.046 0.000 2.120 277 N HA -0.131 4.611 4.740 0.003 0.000 0.188 277 N C 1.676 177.150 175.510 -0.060 0.000 1.024 277 N CA 2.307 55.373 53.050 0.027 0.000 0.852 277 N CB -0.329 38.269 38.487 0.186 0.000 1.003 277 N HN 0.393 nan 8.380 nan 0.000 0.424 278 T N -0.970 113.560 114.554 -0.040 0.000 2.746 278 T HA -0.083 4.269 4.350 0.003 0.000 0.267 278 T C 2.006 176.456 174.700 -0.415 0.000 1.039 278 T CA 1.397 63.379 62.100 -0.197 0.000 1.142 278 T CB -0.464 68.325 68.868 -0.132 0.000 0.866 278 T HN 0.172 nan 8.240 nan 0.000 0.444 279 S N 1.228 116.784 115.700 -0.240 0.000 2.370 279 S HA -0.056 4.416 4.470 0.003 0.000 0.226 279 S C 1.926 176.471 174.600 -0.091 0.000 1.033 279 S CA 0.808 58.913 58.200 -0.158 0.000 1.011 279 S CB -0.466 62.688 63.200 -0.077 0.000 0.852 279 S HN 0.276 nan 8.310 nan 0.000 0.457 280 L N 1.705 122.844 121.223 -0.141 0.000 2.093 280 L HA 0.089 4.431 4.340 0.003 0.000 0.208 280 L C 2.297 179.160 176.870 -0.011 0.000 1.085 280 L CA 1.689 56.471 54.840 -0.097 0.000 0.755 280 L CB -0.971 40.915 42.059 -0.288 0.000 0.904 280 L HN 0.235 nan 8.230 nan 0.000 0.435 281 A N -1.343 121.432 122.820 -0.074 0.000 1.933 281 A HA -0.252 4.070 4.320 0.003 0.000 0.218 281 A C 2.143 179.776 177.584 0.082 0.000 1.175 281 A CA 1.883 53.905 52.037 -0.024 0.000 0.628 281 A CB -1.057 17.909 19.000 -0.056 0.000 0.814 281 A HN 0.716 nan 8.150 nan 0.000 0.444 282 H N -3.422 115.649 119.070 0.002 0.000 2.357 282 H HA -0.160 4.398 4.556 0.003 0.000 0.301 282 H C 2.055 177.378 175.328 -0.009 0.000 1.082 282 H CA 1.540 57.581 56.048 -0.012 0.000 1.342 282 H CB -0.165 29.598 29.762 0.002 0.000 1.389 282 H HN 0.662 nan 8.280 nan 0.000 0.511 283 Y N 1.015 121.366 120.300 0.086 0.000 2.181 283 Y HA -0.296 4.256 4.550 0.003 0.000 0.288 283 Y C 2.479 178.399 175.900 0.034 0.000 1.146 283 Y CA 1.285 59.409 58.100 0.040 0.000 1.164 283 Y CB -0.623 37.841 38.460 0.007 0.000 0.982 283 Y HN 0.215 nan 8.280 nan 0.000 0.515 284 C N 0.139 119.490 119.300 0.085 0.000 2.429 284 C HA -0.127 4.335 4.460 0.003 0.000 0.277 284 C C 2.746 177.734 174.990 -0.004 0.000 1.262 284 C CA 1.379 60.430 59.018 0.055 0.000 1.733 284 C CB -1.206 26.594 27.740 0.100 0.000 2.010 284 C HN 0.592 nan 8.230 nan 0.000 0.483 285 R N 1.880 122.339 120.500 -0.068 0.000 2.081 285 R HA -0.103 4.239 4.340 0.003 0.000 0.235 285 R C 1.369 177.606 176.300 -0.105 0.000 1.131 285 R CA 2.044 58.054 56.100 -0.150 0.000 0.960 285 R CB -0.920 29.299 30.300 -0.135 0.000 0.856 285 R HN 0.395 nan 8.270 nan 0.000 0.436 286 D N -0.341 119.971 120.400 -0.146 0.000 2.363 286 D HA -0.010 4.632 4.640 0.003 0.000 0.220 286 D C 0.232 176.408 176.300 -0.207 0.000 0.994 286 D CA 0.669 54.568 54.000 -0.169 0.000 0.890 286 D CB 0.059 40.750 40.800 -0.182 0.000 0.906 286 D HN 0.346 nan 8.370 nan 0.000 0.530 287 N N -0.836 117.718 118.700 -0.243 0.000 2.194 287 N HA 0.116 4.858 4.740 0.003 0.000 0.231 287 N C 0.863 176.341 175.510 -0.055 0.000 1.247 287 N CA 0.313 53.236 53.050 -0.211 0.000 0.884 287 N CB 1.873 40.088 38.487 -0.453 0.000 1.146 287 N HN 0.061 nan 8.380 nan 0.000 0.516 288 G N 1.525 110.347 108.800 0.037 0.000 2.153 288 G HA2 -0.274 3.688 3.960 0.003 0.000 0.252 288 G HA3 -0.274 3.688 3.960 0.003 0.000 0.252 288 G C -0.100 174.799 174.900 -0.002 0.000 0.994 288 G CA 0.144 45.291 45.100 0.078 0.000 0.698 288 G HN 0.257 nan 8.290 nan 0.000 0.521 289 L N 0.373 121.647 121.223 0.086 0.000 2.275 289 L HA 0.535 4.877 4.340 0.003 0.000 0.288 289 L C 1.121 178.028 176.870 0.061 0.000 1.046 289 L CA -0.980 53.885 54.840 0.042 0.000 0.805 289 L CB 1.228 43.341 42.059 0.090 0.000 1.193 289 L HN 0.055 nan 8.230 nan 0.000 0.426 290 L N 3.889 125.054 121.223 -0.096 0.000 2.439 290 L HA 0.179 4.521 4.340 0.003 0.000 0.269 290 L C -0.317 176.471 176.870 -0.137 0.000 1.179 290 L CA -0.207 54.574 54.840 -0.097 0.000 0.828 290 L CB 0.835 42.772 42.059 -0.203 0.000 1.106 290 L HN 0.402 nan 8.230 nan 0.000 0.467 291 L N 2.973 124.095 121.223 -0.167 0.000 2.345 291 L HA 0.328 4.670 4.340 0.003 0.000 0.274 291 L C -0.496 176.162 176.870 -0.353 0.000 0.999 291 L CA -0.254 54.468 54.840 -0.196 0.000 0.849 291 L CB 0.908 42.912 42.059 -0.092 0.000 1.220 291 L HN 0.451 nan 8.230 nan 0.000 0.422 292 H N 5.346 124.075 119.070 -0.567 0.000 2.620 292 H HA 0.524 5.082 4.556 0.003 0.000 0.313 292 H C -0.799 174.386 175.328 -0.238 0.000 1.075 292 H CA -0.360 55.313 56.048 -0.624 0.000 1.397 292 H CB 0.671 29.754 29.762 -1.132 0.000 1.446 292 H HN 0.499 nan 8.280 nan 0.000 0.493 293 I N 5.830 126.013 120.570 -0.644 0.000 2.354 293 I HA 0.119 4.291 4.170 0.003 0.000 0.292 293 I C 0.106 176.012 176.117 -0.352 0.000 0.989 293 I CA -0.444 60.633 61.300 -0.371 0.000 1.188 293 I CB 0.963 38.725 38.000 -0.397 0.000 1.342 293 I HN 0.732 nan 8.210 nan 0.000 0.457 294 H N 7.419 126.376 119.070 -0.189 0.000 2.458 294 H HA 0.320 4.878 4.556 0.003 0.000 0.330 294 H C 0.331 175.616 175.328 -0.071 0.000 1.111 294 H CA -0.472 55.434 56.048 -0.236 0.000 1.245 294 H CB 1.418 31.097 29.762 -0.139 0.000 1.456 294 H HN 0.584 nan 8.280 nan 0.000 0.488 295 R N 3.162 123.486 120.500 -0.293 0.000 2.568 295 R HA 0.410 4.752 4.340 0.003 0.000 0.288 295 R C 0.188 176.538 176.300 0.084 0.000 1.077 295 R CA -0.404 55.720 56.100 0.041 0.000 1.102 295 R CB -0.079 30.194 30.300 -0.044 0.000 1.278 295 R HN 0.374 nan 8.270 nan 0.000 0.560 296 A N 2.188 125.159 122.820 0.251 0.000 2.603 296 A HA 0.083 4.405 4.320 0.003 0.000 0.235 296 A C 1.147 178.754 177.584 0.039 0.000 1.035 296 A CA 1.037 53.194 52.037 0.200 0.000 0.755 296 A CB -0.401 18.670 19.000 0.118 0.000 0.954 296 A HN 0.981 nan 8.150 nan 0.000 0.511 297 M N 0.495 120.101 119.600 0.009 0.000 2.979 297 M HA -0.334 4.148 4.480 0.003 0.000 0.202 297 M C 0.619 176.868 176.300 -0.086 0.000 0.602 297 M CA 2.513 57.776 55.300 -0.063 0.000 0.774 297 M CB -2.678 29.876 32.600 -0.077 0.000 2.769 297 M HN 1.281 nan 8.290 nan 0.000 0.294 298 H N 0.185 119.205 119.070 -0.082 0.000 2.387 298 H HA 0.300 4.858 4.556 0.004 0.000 0.299 298 H C 1.941 177.241 175.328 -0.047 0.000 1.099 298 H CA 2.169 58.190 56.048 -0.044 0.000 1.315 298 H CB -0.655 29.117 29.762 0.016 0.000 1.380 298 H HN 0.637 nan 8.280 nan 0.000 0.513 299 A N 1.121 123.381 122.820 -0.934 0.000 2.121 299 A HA 0.001 4.323 4.320 0.003 0.000 0.218 299 A C 2.463 179.890 177.584 -0.262 0.000 1.154 299 A CA 1.026 52.700 52.037 -0.604 0.000 0.679 299 A CB -0.700 17.942 19.000 -0.597 0.000 0.795 299 A HN 0.367 nan 8.150 nan 0.000 0.458 300 V N -0.235 119.561 119.914 -0.196 0.000 2.490 300 V HA -0.244 3.878 4.120 0.003 0.000 0.250 300 V C 2.204 178.258 176.094 -0.068 0.000 1.061 300 V CA 2.130 64.366 62.300 -0.106 0.000 1.064 300 V CB -0.518 31.255 31.823 -0.083 0.000 0.670 300 V HN 0.624 nan 8.190 nan 0.000 0.461 301 I N 0.561 121.088 120.570 -0.071 0.000 3.081 301 I HA -0.010 4.162 4.170 0.003 0.000 0.274 301 I C 1.574 177.675 176.117 -0.026 0.000 1.178 301 I CA 1.010 62.285 61.300 -0.042 0.000 1.460 301 I CB -0.054 37.922 38.000 -0.039 0.000 1.137 301 I HN 0.455 nan 8.210 nan 0.000 0.443 302 D N -0.446 119.932 120.400 -0.037 0.000 2.440 302 D HA -0.016 4.626 4.640 0.003 0.000 0.216 302 D C 1.753 178.026 176.300 -0.045 0.000 1.150 302 D CA -0.079 53.907 54.000 -0.023 0.000 0.832 302 D CB 0.075 40.903 40.800 0.046 0.000 0.992 302 D HN -0.040 nan 8.370 nan 0.000 0.502 303 R N 0.106 120.577 120.500 -0.048 0.000 2.100 303 R HA 0.104 4.446 4.340 0.003 0.000 0.220 303 R C 0.382 176.691 176.300 0.015 0.000 1.091 303 R CA 0.936 57.015 56.100 -0.036 0.000 0.986 303 R CB 0.018 30.281 30.300 -0.062 0.000 0.888 303 R HN 0.022 nan 8.270 nan 0.000 0.444 304 Q N 0.615 120.437 119.800 0.037 0.000 2.243 304 Q HA 0.061 4.403 4.340 0.003 0.000 0.252 304 Q C 0.029 176.088 176.000 0.098 0.000 0.909 304 Q CA 0.002 55.845 55.803 0.067 0.000 0.922 304 Q CB 1.681 30.465 28.738 0.077 0.000 1.215 304 Q HN 0.139 nan 8.270 nan 0.000 0.427 305 K N 2.439 122.900 120.400 0.102 0.000 2.148 305 K HA -0.148 4.174 4.320 0.003 0.000 0.204 305 K C 1.195 177.864 176.600 0.115 0.000 1.050 305 K CA 1.436 57.795 56.287 0.120 0.000 0.942 305 K CB 0.312 32.876 32.500 0.107 0.000 0.724 305 K HN 0.563 nan 8.250 nan 0.000 0.446 306 N N -0.662 118.107 118.700 0.116 0.000 2.416 306 N HA -0.120 4.622 4.740 0.003 0.000 0.177 306 N C -0.225 175.397 175.510 0.188 0.000 1.036 306 N CA 0.819 53.945 53.050 0.126 0.000 0.901 306 N CB -0.001 38.552 38.487 0.110 0.000 0.976 306 N HN 0.243 nan 8.380 nan 0.000 0.444 307 H N -1.672 117.459 119.070 0.101 0.000 3.038 307 H HA 0.560 5.118 4.556 0.003 0.000 0.362 307 H C 0.104 175.524 175.328 0.154 0.000 1.167 307 H CA 0.364 56.503 56.048 0.151 0.000 1.197 307 H CB 1.487 31.326 29.762 0.127 0.000 1.840 307 H HN 0.322 nan 8.280 nan 0.000 0.540 308 G N 2.175 110.916 108.800 -0.100 0.000 2.301 308 G HA2 -0.004 3.958 3.960 0.003 0.000 0.194 308 G HA3 -0.004 3.958 3.960 0.003 0.000 0.194 308 G C -1.451 173.433 174.900 -0.027 0.000 1.266 308 G CA -0.333 44.743 45.100 -0.041 0.000 1.210 308 G HN 0.642 nan 8.290 nan 0.000 0.524 309 M N 0.768 120.338 119.600 -0.052 0.000 2.324 309 M HA 0.384 4.866 4.480 0.003 0.000 0.288 309 M C -0.352 175.961 176.300 0.021 0.000 1.097 309 M CA -0.808 54.461 55.300 -0.051 0.000 0.928 309 M CB 2.383 34.875 32.600 -0.180 0.000 1.648 309 M HN 0.756 nan 8.290 nan 0.000 0.460 310 H N 1.923 120.994 119.070 0.002 0.000 2.771 310 H HA 0.061 4.619 4.556 0.003 0.000 0.364 310 H C 0.134 175.508 175.328 0.076 0.000 1.133 310 H CA 0.784 56.878 56.048 0.076 0.000 1.423 310 H CB 0.857 30.672 29.762 0.090 0.000 1.425 310 H HN 0.786 nan 8.280 nan 0.000 0.606 311 F N 4.973 124.693 119.950 -0.384 0.000 2.250 311 F HA -0.190 4.339 4.527 0.003 0.000 0.301 311 F C 2.580 178.325 175.800 -0.091 0.000 1.077 311 F CA 1.618 59.474 58.000 -0.241 0.000 1.348 311 F CB -0.111 38.597 39.000 -0.487 0.000 1.040 311 F HN 0.673 nan 8.300 nan 0.000 0.509 312 R N -0.334 120.282 120.500 0.193 0.000 2.159 312 R HA -0.113 4.229 4.340 0.003 0.000 0.237 312 R C 1.768 178.030 176.300 -0.063 0.000 1.131 312 R CA 1.824 57.943 56.100 0.030 0.000 0.982 312 R CB -1.418 29.076 30.300 0.324 0.000 0.868 312 R HN 0.308 nan 8.270 nan 0.000 0.453 313 V N 1.911 121.819 119.914 -0.009 0.000 2.379 313 V HA -0.158 3.964 4.120 0.003 0.000 0.245 313 V C 2.468 178.583 176.094 0.035 0.000 1.044 313 V CA 1.452 63.755 62.300 0.004 0.000 1.036 313 V CB -0.367 31.430 31.823 -0.042 0.000 0.664 313 V HN 0.274 nan 8.190 nan 0.000 0.453 314 L N 0.080 121.275 121.223 -0.048 0.000 2.131 314 L HA -0.134 4.208 4.340 0.003 0.000 0.210 314 L C 2.667 179.472 176.870 -0.108 0.000 1.092 314 L CA 1.396 56.288 54.840 0.086 0.000 0.759 314 L CB -0.753 41.346 42.059 0.066 0.000 0.903 314 L HN 0.368 nan 8.230 nan 0.000 0.435 315 A N 0.195 122.657 122.820 -0.597 0.000 1.872 315 A HA -0.167 4.155 4.320 0.003 0.000 0.214 315 A C 2.337 179.828 177.584 -0.156 0.000 1.187 315 A CA 1.292 53.012 52.037 -0.528 0.000 0.614 315 A CB -0.258 18.319 19.000 -0.706 0.000 0.826 315 A HN 0.264 nan 8.150 nan 0.000 0.442 316 K N -0.175 120.214 120.400 -0.017 0.000 2.097 316 K HA -0.091 4.231 4.320 0.003 0.000 0.206 316 K C 2.243 178.887 176.600 0.073 0.000 1.049 316 K CA 1.130 57.519 56.287 0.171 0.000 0.933 316 K CB -0.318 32.322 32.500 0.233 0.000 0.717 316 K HN 0.441 nan 8.250 nan 0.000 0.442 317 A N 1.692 124.540 122.820 0.048 0.000 1.972 317 A HA -0.128 4.194 4.320 0.003 0.000 0.219 317 A C 2.019 179.621 177.584 0.030 0.000 1.169 317 A CA 0.952 52.952 52.037 -0.061 0.000 0.635 317 A CB -0.417 18.518 19.000 -0.107 0.000 0.810 317 A HN 0.231 nan 8.150 nan 0.000 0.446 318 L N -0.418 120.848 121.223 0.071 0.000 2.109 318 L HA -0.048 4.294 4.340 0.003 0.000 0.207 318 L C 2.414 179.169 176.870 -0.191 0.000 1.086 318 L CA 2.049 56.819 54.840 -0.115 0.000 0.760 318 L CB -0.789 40.942 42.059 -0.547 0.000 0.910 318 L HN 0.545 nan 8.230 nan 0.000 0.437 319 R N -0.444 119.918 120.500 -0.230 0.000 2.120 319 R HA -0.172 4.170 4.340 0.003 0.000 0.234 319 R C 2.252 178.371 176.300 -0.301 0.000 1.123 319 R CA 1.578 57.475 56.100 -0.339 0.000 0.975 319 R CB -0.075 29.878 30.300 -0.579 0.000 0.866 319 R HN 0.355 nan 8.270 nan 0.000 0.446 320 M N -0.848 118.591 119.600 -0.267 0.000 2.098 320 M HA -0.119 4.363 4.480 0.003 0.000 0.262 320 M C 2.522 178.753 176.300 -0.115 0.000 1.072 320 M CA 1.834 56.917 55.300 -0.362 0.000 1.133 320 M CB -0.286 31.822 32.600 -0.821 0.000 1.344 320 M HN 0.145 nan 8.290 nan 0.000 0.414 321 S N -0.366 115.304 115.700 -0.049 0.000 2.356 321 S HA 0.062 4.534 4.470 0.003 0.000 0.223 321 S C 0.829 175.457 174.600 0.047 0.000 1.032 321 S CA 1.331 59.600 58.200 0.116 0.000 1.005 321 S CB -0.362 63.005 63.200 0.278 0.000 0.867 321 S HN 0.670 nan 8.310 nan 0.000 0.449 322 G N -1.567 107.214 108.800 -0.032 0.000 2.957 322 G HA2 0.431 4.393 3.960 0.003 0.000 0.636 322 G HA3 0.431 4.393 3.960 0.003 0.000 0.636 322 G C -0.360 174.467 174.900 -0.121 0.000 1.401 322 G CA -0.440 44.617 45.100 -0.072 0.000 0.941 322 G HN 1.029 nan 8.290 nan 0.000 0.610 323 G N 0.340 109.049 108.800 -0.152 0.000 2.667 323 G HA2 0.608 4.570 3.960 0.003 0.000 0.294 323 G HA3 0.608 4.570 3.960 0.003 0.000 0.294 323 G C -0.176 174.636 174.900 -0.146 0.000 1.467 323 G CA 0.117 45.113 45.100 -0.174 0.000 0.852 323 G HN 0.349 nan 8.290 nan 0.000 0.521 324 D N -0.486 119.830 120.400 -0.141 0.000 2.301 324 D HA 0.103 4.745 4.640 0.003 0.000 0.206 324 D C 0.372 176.697 176.300 0.041 0.000 0.979 324 D CA 1.048 55.008 54.000 -0.067 0.000 0.874 324 D CB 0.344 41.100 40.800 -0.073 0.000 0.968 324 D HN 0.568 nan 8.370 nan 0.000 0.510 325 H N -0.897 118.053 119.070 -0.199 0.000 2.821 325 H HA 0.624 5.182 4.556 0.003 0.000 0.373 325 H C -0.790 174.347 175.328 -0.317 0.000 1.165 325 H CA -0.858 55.058 56.048 -0.220 0.000 1.154 325 H CB 3.101 32.730 29.762 -0.222 0.000 1.765 325 H HN -0.156 nan 8.280 nan 0.000 0.549 326 I N 1.330 121.838 120.570 -0.103 0.000 2.692 326 I HA 0.166 4.338 4.170 0.003 0.000 0.293 326 I C -0.614 175.487 176.117 -0.027 0.000 1.200 326 I CA -0.552 60.664 61.300 -0.140 0.000 1.036 326 I CB 1.906 39.826 38.000 -0.135 0.000 1.258 326 I HN 0.694 nan 8.210 nan 0.000 0.421 327 H N 5.672 124.607 119.070 -0.225 0.000 2.897 327 H HA 0.248 4.806 4.556 0.003 0.000 0.347 327 H C 0.153 175.372 175.328 -0.182 0.000 1.068 327 H CA 0.427 56.347 56.048 -0.214 0.000 1.426 327 H CB 1.310 30.879 29.762 -0.322 0.000 1.410 327 H HN 0.687 nan 8.280 nan 0.000 0.597 328 A N 2.701 125.507 122.820 -0.023 0.000 2.661 328 A HA 0.424 4.746 4.320 0.003 0.000 0.278 328 A C 0.894 178.583 177.584 0.175 0.000 1.090 328 A CA 0.367 52.490 52.037 0.143 0.000 0.969 328 A CB 0.410 19.653 19.000 0.404 0.000 1.240 328 A HN 1.016 nan 8.150 nan 0.000 0.578 329 G N -0.944 107.850 108.800 -0.010 0.000 2.712 329 G HA2 0.108 4.070 3.960 0.003 0.000 0.683 329 G HA3 0.108 4.070 3.960 0.003 0.000 0.683 329 G C 0.423 175.381 174.900 0.096 0.000 1.320 329 G CA 0.311 45.437 45.100 0.042 0.000 0.847 329 G HN 1.305 nan 8.290 nan 0.000 0.553 330 T N -3.462 111.137 114.554 0.076 0.000 2.954 330 T HA 0.462 4.814 4.350 0.003 0.000 0.252 330 T C 1.818 176.600 174.700 0.136 0.000 0.983 330 T CA 1.387 63.545 62.100 0.096 0.000 0.941 330 T CB 0.447 69.253 68.868 -0.104 0.000 1.141 330 T HN 2.292 nan 8.240 nan 0.000 0.500 331 V N 0.876 120.836 119.914 0.077 0.000 0.481 331 V HA -0.335 3.787 4.120 0.003 0.000 0.092 331 V C 2.087 178.188 176.094 0.012 0.000 2.400 331 V CA 2.022 64.343 62.300 0.035 0.000 3.646 331 V CB -1.972 29.850 31.823 -0.002 0.000 0.927 331 V HN 0.742 nan 8.190 nan 0.000 0.973 332 V N -0.966 118.926 119.914 -0.036 0.000 3.608 332 V HA 0.635 4.757 4.120 0.003 0.000 0.269 332 V C 1.299 177.303 176.094 -0.150 0.000 1.245 332 V CA 1.444 63.699 62.300 -0.076 0.000 1.138 332 V CB -0.137 31.607 31.823 -0.132 0.000 0.841 332 V HN 0.919 nan 8.190 nan 0.000 0.451 333 G N 1.392 110.059 108.800 -0.221 0.000 2.531 333 G HA2 0.258 4.220 3.960 0.003 0.000 0.253 333 G HA3 0.258 4.220 3.960 0.003 0.000 0.253 333 G C 0.749 175.330 174.900 -0.533 0.000 1.439 333 G CA 0.044 44.933 45.100 -0.351 0.000 1.056 333 G HN 0.504 nan 8.290 nan 0.000 0.555 334 K N -1.181 118.691 120.400 -0.880 0.000 2.432 334 K HA 0.175 4.497 4.320 0.003 0.000 0.196 334 K C 0.169 176.563 176.600 -0.342 0.000 1.038 334 K CA 0.321 56.068 56.287 -0.899 0.000 0.986 334 K CB -0.195 31.777 32.500 -0.880 0.000 0.782 334 K HN 0.169 nan 8.250 nan 0.000 0.485 335 L N 1.784 122.871 121.223 -0.228 0.000 2.330 335 L HA 0.297 4.639 4.340 0.003 0.000 0.271 335 L C -0.057 176.778 176.870 -0.058 0.000 1.013 335 L CA -0.974 53.793 54.840 -0.122 0.000 0.816 335 L CB 1.811 43.816 42.059 -0.089 0.000 1.287 335 L HN 0.108 nan 8.230 nan 0.000 0.435 336 E N 0.793 120.977 120.200 -0.028 0.000 2.398 336 E HA 0.440 4.792 4.350 0.003 0.000 0.263 336 E C -0.330 176.300 176.600 0.050 0.000 1.046 336 E CA -0.049 56.363 56.400 0.021 0.000 0.908 336 E CB 0.781 30.493 29.700 0.020 0.000 0.963 336 E HN 0.740 nan 8.360 nan 0.000 0.431 337 G N 4.284 113.130 108.800 0.077 0.000 2.718 337 G HA2 -0.020 3.942 3.960 0.003 0.000 0.302 337 G HA3 -0.020 3.942 3.960 0.003 0.000 0.302 337 G C -0.967 173.987 174.900 0.091 0.000 2.393 337 G CA -0.674 44.495 45.100 0.116 0.000 0.854 337 G HN 0.482 nan 8.290 nan 0.000 0.388 338 E N 2.152 122.416 120.200 0.106 0.000 2.414 338 E HA 0.072 4.424 4.350 0.003 0.000 0.263 338 E C 1.452 178.057 176.600 0.008 0.000 1.000 338 E CA -0.399 56.041 56.400 0.068 0.000 0.914 338 E CB 0.933 30.690 29.700 0.095 0.000 0.948 338 E HN 0.588 nan 8.360 nan 0.000 0.444 339 R N 3.671 124.158 120.500 -0.022 0.000 2.094 339 R HA -0.186 4.156 4.340 0.003 0.000 0.239 339 R C 1.444 177.671 176.300 -0.121 0.000 1.137 339 R CA 1.745 57.795 56.100 -0.083 0.000 0.943 339 R CB 0.081 30.339 30.300 -0.070 0.000 0.850 339 R HN 0.507 nan 8.270 nan 0.000 0.433 340 E N 0.253 120.406 120.200 -0.079 0.000 2.106 340 E HA -0.183 4.169 4.350 0.003 0.000 0.192 340 E C 2.038 178.570 176.600 -0.114 0.000 0.984 340 E CA 1.326 57.672 56.400 -0.090 0.000 0.806 340 E CB -0.180 29.487 29.700 -0.055 0.000 0.750 340 E HN 0.497 nan 8.360 nan 0.000 0.458 341 M N 0.255 119.813 119.600 -0.069 0.000 2.319 341 M HA -0.083 4.399 4.480 0.003 0.000 0.265 341 M C 2.133 178.202 176.300 -0.385 0.000 1.068 341 M CA 1.097 56.368 55.300 -0.049 0.000 1.118 341 M CB -0.212 32.497 32.600 0.182 0.000 1.395 341 M HN -0.004 nan 8.290 nan 0.000 0.435 342 T N 1.280 115.526 114.554 -0.513 0.000 2.777 342 T HA -0.069 4.283 4.350 0.003 0.000 0.266 342 T C 1.806 176.038 174.700 -0.780 0.000 1.040 342 T CA 1.079 62.547 62.100 -1.053 0.000 1.141 342 T CB -0.287 68.330 68.868 -0.418 0.000 0.868 342 T HN 0.320 nan 8.240 nan 0.000 0.444 343 L N 0.709 121.681 121.223 -0.417 0.000 2.079 343 L HA -0.043 4.299 4.340 0.003 0.000 0.210 343 L C 2.950 179.704 176.870 -0.194 0.000 1.081 343 L CA 1.296 55.971 54.840 -0.274 0.000 0.752 343 L CB -0.954 40.988 42.059 -0.195 0.000 0.896 343 L HN 0.357 nan 8.230 nan 0.000 0.433 344 G N 0.896 109.576 108.800 -0.200 0.000 2.421 344 G HA2 -0.302 3.660 3.960 0.003 0.000 0.216 344 G HA3 -0.302 3.660 3.960 0.003 0.000 0.216 344 G C 1.302 176.233 174.900 0.053 0.000 1.171 344 G CA 0.965 46.030 45.100 -0.058 0.000 0.775 344 G HN 0.479 nan 8.290 nan 0.000 0.543 345 F N 0.596 120.636 119.950 0.151 0.000 2.456 345 F HA 0.244 4.772 4.527 0.003 0.000 0.298 345 F C 2.208 178.111 175.800 0.171 0.000 1.104 345 F CA -0.119 57.987 58.000 0.178 0.000 1.435 345 F CB -0.935 38.211 39.000 0.244 0.000 1.078 345 F HN -0.017 nan 8.300 nan 0.000 0.546 346 V N 1.474 121.526 119.914 0.231 0.000 2.332 346 V HA -0.281 3.841 4.120 0.003 0.000 0.248 346 V C 2.116 178.315 176.094 0.176 0.000 1.055 346 V CA 2.402 64.848 62.300 0.243 0.000 1.038 346 V CB -0.671 31.247 31.823 0.158 0.000 0.651 346 V HN 0.263 nan 8.190 nan 0.000 0.450 347 D N -0.097 120.378 120.400 0.125 0.000 2.144 347 D HA -0.088 4.554 4.640 0.003 0.000 0.200 347 D C 2.112 178.520 176.300 0.181 0.000 0.978 347 D CA 0.988 55.064 54.000 0.126 0.000 0.833 347 D CB -0.244 40.612 40.800 0.093 0.000 0.961 347 D HN 0.340 nan 8.370 nan 0.000 0.470 348 L N 0.148 121.509 121.223 0.230 0.000 2.191 348 L HA -0.129 4.213 4.340 0.003 0.000 0.212 348 L C 2.334 179.359 176.870 0.257 0.000 1.103 348 L CA 0.566 55.603 54.840 0.330 0.000 0.769 348 L CB -0.197 42.063 42.059 0.335 0.000 0.908 348 L HN 0.049 nan 8.230 nan 0.000 0.438 349 L N -1.159 120.153 121.223 0.148 0.000 2.209 349 L HA -0.063 4.279 4.340 0.003 0.000 0.207 349 L C 2.614 179.437 176.870 -0.078 0.000 1.094 349 L CA 0.888 55.725 54.840 -0.005 0.000 0.790 349 L CB -0.170 41.930 42.059 0.069 0.000 0.932 349 L HN 0.165 nan 8.230 nan 0.000 0.447 350 R N -1.113 119.396 120.500 0.016 0.000 2.195 350 R HA 0.102 4.443 4.340 0.003 0.000 0.197 350 R C -0.032 176.283 176.300 0.025 0.000 0.990 350 R CA -0.016 56.090 56.100 0.009 0.000 1.048 350 R CB 0.204 30.540 30.300 0.059 0.000 0.997 350 R HN 0.204 nan 8.270 nan 0.000 0.502 351 D N 0.412 120.865 120.400 0.090 0.000 2.383 351 D HA -0.002 4.640 4.640 0.003 0.000 0.248 351 D C 0.364 176.797 176.300 0.222 0.000 1.170 351 D CA -0.013 54.075 54.000 0.146 0.000 0.977 351 D CB 0.985 41.889 40.800 0.173 0.000 1.120 351 D HN -0.112 nan 8.370 nan 0.000 0.481 352 D N -1.069 119.480 120.400 0.247 0.000 2.240 352 D HA 0.004 4.646 4.640 0.003 0.000 0.206 352 D C -0.606 175.955 176.300 0.435 0.000 0.963 352 D CA 0.313 54.509 54.000 0.327 0.000 0.863 352 D CB 0.269 41.211 40.800 0.237 0.000 0.973 352 D HN 0.194 nan 8.370 nan 0.000 0.501 353 F N 0.175 120.235 119.950 0.184 0.000 2.585 353 F HA 0.446 4.976 4.527 0.004 0.000 0.319 353 F C -1.714 174.150 175.800 0.108 0.000 1.165 353 F CA -0.991 57.080 58.000 0.117 0.000 0.949 353 F CB 1.170 40.214 39.000 0.075 0.000 1.218 353 F HN -0.326 nan 8.300 nan 0.000 0.453 354 I N 5.331 125.744 120.570 -0.263 0.000 2.439 354 I HA 0.275 4.447 4.170 0.003 0.000 0.283 354 I C -0.481 175.470 176.117 -0.276 0.000 1.023 354 I CA -0.372 60.858 61.300 -0.117 0.000 1.100 354 I CB 1.718 39.717 38.000 -0.001 0.000 1.238 354 I HN 0.497 nan 8.210 nan 0.000 0.445 355 E N 4.723 124.848 120.200 -0.124 0.000 2.390 355 E HA 0.148 4.500 4.350 0.003 0.000 0.261 355 E C -0.026 176.540 176.600 -0.057 0.000 1.076 355 E CA -0.785 55.560 56.400 -0.091 0.000 0.905 355 E CB 0.849 30.590 29.700 0.068 0.000 0.984 355 E HN 0.372 nan 8.360 nan 0.000 0.427 356 K N 2.049 122.420 120.400 -0.047 0.000 2.550 356 K HA -0.132 4.190 4.320 0.003 0.000 0.280 356 K C -0.756 175.811 176.600 -0.055 0.000 0.987 356 K CA 0.673 56.935 56.287 -0.041 0.000 1.048 356 K CB 0.321 32.803 32.500 -0.029 0.000 0.879 356 K HN 0.425 nan 8.250 nan 0.000 0.491 357 D N 3.700 124.048 120.400 -0.087 0.000 2.362 357 D HA 0.129 4.771 4.640 0.003 0.000 0.232 357 D C 0.179 176.387 176.300 -0.153 0.000 1.329 357 D CA -0.464 53.480 54.000 -0.092 0.000 0.944 357 D CB 0.529 41.296 40.800 -0.055 0.000 1.471 357 D HN 0.522 nan 8.370 nan 0.000 0.533 358 R N 1.608 121.983 120.500 -0.209 0.000 2.241 358 R HA 0.013 4.355 4.340 0.003 0.000 0.224 358 R C 1.584 177.755 176.300 -0.214 0.000 1.101 358 R CA 0.963 56.875 56.100 -0.313 0.000 0.995 358 R CB -0.307 29.784 30.300 -0.350 0.000 0.870 358 R HN 0.419 nan 8.270 nan 0.000 0.463 359 A N 0.867 123.606 122.820 -0.135 0.000 2.119 359 A HA -0.062 4.259 4.320 0.003 0.000 0.217 359 A C 1.586 179.119 177.584 -0.085 0.000 1.153 359 A CA 0.816 52.796 52.037 -0.095 0.000 0.692 359 A CB -0.012 18.947 19.000 -0.068 0.000 0.799 359 A HN 0.153 nan 8.150 nan 0.000 0.458 360 R N -1.621 118.822 120.500 -0.094 0.000 2.629 360 R HA 0.254 4.596 4.340 0.003 0.000 0.386 360 R C 0.913 177.172 176.300 -0.070 0.000 1.071 360 R CA 0.397 56.452 56.100 -0.074 0.000 1.104 360 R CB 0.220 30.482 30.300 -0.063 0.000 1.370 360 R HN 0.559 nan 8.270 nan 0.000 0.574 361 G N 1.709 110.436 108.800 -0.122 0.000 2.187 361 G HA2 -0.240 3.722 3.960 0.003 0.000 0.261 361 G HA3 -0.240 3.722 3.960 0.003 0.000 0.261 361 G C 0.155 175.027 174.900 -0.047 0.000 1.000 361 G CA -0.025 44.999 45.100 -0.127 0.000 0.718 361 G HN 0.202 nan 8.290 nan 0.000 0.519 362 I N 0.993 121.512 120.570 -0.085 0.000 2.281 362 I HA 0.371 4.543 4.170 0.003 0.000 0.293 362 I C 1.150 177.219 176.117 -0.080 0.000 1.085 362 I CA -1.209 60.096 61.300 0.009 0.000 1.257 362 I CB -0.172 37.828 38.000 -0.000 0.000 1.430 362 I HN -0.022 nan 8.210 nan 0.000 0.489 363 F N 5.200 125.035 119.950 -0.191 0.000 2.367 363 F HA 0.094 4.622 4.527 0.003 0.000 0.298 363 F C 0.584 176.044 175.800 -0.566 0.000 1.094 363 F CA 0.722 58.472 58.000 -0.417 0.000 1.409 363 F CB -0.108 38.493 39.000 -0.665 0.000 1.064 363 F HN 0.187 nan 8.300 nan 0.000 0.528 364 F N -1.417 118.645 119.950 0.186 0.000 2.576 364 F HA 0.378 4.907 4.527 0.004 0.000 0.313 364 F C 0.356 176.127 175.800 -0.049 0.000 1.078 364 F CA -1.691 56.350 58.000 0.069 0.000 0.921 364 F CB 0.796 39.831 39.000 0.060 0.000 1.232 364 F HN -0.538 nan 8.300 nan 0.000 0.459 365 T N 1.828 116.446 114.554 0.106 0.000 2.870 365 T HA 0.232 4.584 4.350 0.003 0.000 0.300 365 T C -0.429 174.135 174.700 -0.226 0.000 0.989 365 T CA 0.011 62.032 62.100 -0.132 0.000 1.139 365 T CB 0.519 69.293 68.868 -0.157 0.000 0.920 365 T HN 0.433 nan 8.240 nan 0.000 0.537 366 Q N 2.828 122.395 119.800 -0.388 0.000 2.333 366 Q HA 0.356 4.698 4.340 0.003 0.000 0.268 366 Q C -1.477 174.160 176.000 -0.606 0.000 1.007 366 Q CA -0.667 54.848 55.803 -0.480 0.000 0.810 366 Q CB 1.231 29.714 28.738 -0.425 0.000 1.264 366 Q HN 0.481 nan 8.270 nan 0.000 0.452 367 D N 3.379 123.487 120.400 -0.488 0.000 2.381 367 D HA 0.189 4.831 4.640 0.003 0.000 0.235 367 D C -0.550 175.660 176.300 -0.150 0.000 1.068 367 D CA -0.366 53.539 54.000 -0.159 0.000 0.832 367 D CB 0.514 41.373 40.800 0.098 0.000 1.101 367 D HN 0.738 nan 8.370 nan 0.000 0.515 368 W N 2.962 124.304 121.300 0.071 0.000 3.256 368 W HA 0.039 4.701 4.660 0.003 0.000 0.269 368 W C 1.189 177.743 176.519 0.057 0.000 1.310 368 W CA -0.283 57.088 57.345 0.044 0.000 1.673 368 W CB 0.092 29.570 29.460 0.030 0.000 1.115 368 W HN 0.394 nan 8.180 nan 0.000 0.686 369 V N -0.224 119.852 119.914 0.270 0.000 5.482 369 V HA -0.406 3.716 4.120 0.003 0.000 0.262 369 V C 0.626 176.820 176.094 0.166 0.000 0.664 369 V CA 0.695 63.108 62.300 0.188 0.000 0.609 369 V CB -2.470 29.435 31.823 0.138 0.000 0.306 369 V HN 0.482 nan 8.190 nan 0.000 0.731 370 S N -2.343 113.460 115.700 0.172 0.000 3.228 370 S HA -0.304 4.168 4.470 0.003 0.000 0.282 370 S C 0.431 175.082 174.600 0.084 0.000 1.286 370 S CA 1.395 59.664 58.200 0.114 0.000 1.066 370 S CB -1.458 61.791 63.200 0.081 0.000 1.277 370 S HN 1.693 nan 8.310 nan 0.000 0.661 371 M N 2.612 122.278 119.600 0.110 0.000 2.251 371 M HA 0.160 4.642 4.480 0.003 0.000 0.343 371 M C -2.305 173.959 176.300 -0.060 0.000 1.245 371 M CA -0.730 54.584 55.300 0.023 0.000 1.061 371 M CB 0.362 32.962 32.600 0.000 0.000 1.723 371 M HN -0.130 nan 8.290 nan 0.000 0.449 372 P HA 0.167 nan 4.420 nan 0.000 0.269 372 P C -0.565 176.644 177.300 -0.151 0.000 1.215 372 P CA -0.172 62.882 63.100 -0.077 0.000 0.780 372 P CB 0.462 32.127 31.700 -0.058 0.000 0.898 373 G N 0.591 109.329 108.800 -0.104 0.000 2.507 373 G HA2 0.445 4.407 3.960 0.003 0.000 0.271 373 G HA3 0.445 4.407 3.960 0.003 0.000 0.271 373 G C -0.840 174.000 174.900 -0.099 0.000 1.189 373 G CA -0.359 44.664 45.100 -0.129 0.000 0.859 373 G HN 0.349 nan 8.290 nan 0.000 0.542 374 V N 1.595 121.443 119.914 -0.110 0.000 2.483 374 V HA 0.314 4.436 4.120 0.003 0.000 0.295 374 V C 0.306 176.388 176.094 -0.019 0.000 1.035 374 V CA -0.622 61.634 62.300 -0.072 0.000 0.896 374 V CB 1.677 33.427 31.823 -0.121 0.000 0.986 374 V HN 0.559 nan 8.190 nan 0.000 0.447 375 I N 7.430 128.007 120.570 0.011 0.000 2.396 375 I HA 0.248 4.420 4.170 0.003 0.000 0.289 375 I C -1.988 174.089 176.117 -0.067 0.000 1.056 375 I CA -1.541 59.744 61.300 -0.025 0.000 1.365 375 I CB 1.400 39.349 38.000 -0.085 0.000 1.407 375 I HN 0.417 nan 8.210 nan 0.000 0.509 376 P HA 0.137 nan 4.420 nan 0.000 0.275 376 P C -0.776 176.388 177.300 -0.226 0.000 1.227 376 P CA -0.157 62.913 63.100 -0.051 0.000 0.781 376 P CB 1.593 33.347 31.700 0.089 0.000 0.906 377 V N 2.650 122.397 119.914 -0.278 0.000 2.409 377 V HA 0.522 4.644 4.120 0.003 0.000 0.291 377 V C 0.383 176.162 176.094 -0.525 0.000 1.020 377 V CA -0.810 61.238 62.300 -0.420 0.000 0.848 377 V CB 1.370 32.931 31.823 -0.438 0.000 0.990 377 V HN 0.705 nan 8.190 nan 0.000 0.430 378 A N 3.780 126.224 122.820 -0.626 0.000 2.260 378 A HA 0.842 5.164 4.320 0.003 0.000 0.308 378 A C -0.022 177.280 177.584 -0.470 0.000 1.254 378 A CA -0.272 51.412 52.037 -0.589 0.000 0.874 378 A CB 1.090 19.611 19.000 -0.798 0.000 1.153 378 A HN 0.867 nan 8.150 nan 0.000 0.527 379 S N 1.491 116.979 115.700 -0.353 0.000 2.535 379 S HA 0.736 5.208 4.470 0.003 0.000 0.272 379 S C -0.553 173.928 174.600 -0.199 0.000 1.149 379 S CA 0.400 58.417 58.200 -0.304 0.000 0.888 379 S CB 1.320 64.381 63.200 -0.232 0.000 1.110 379 S HN 2.591 nan 8.310 nan 0.000 0.463 380 G N 1.663 110.333 108.800 -0.215 0.000 2.881 380 G HA2 0.453 4.415 3.960 0.003 0.000 0.597 380 G HA3 0.453 4.415 3.960 0.003 0.000 0.597 380 G C 0.844 175.584 174.900 -0.266 0.000 1.188 380 G CA 0.350 45.341 45.100 -0.181 0.000 1.218 380 G HN 2.143 nan 8.290 nan 0.000 0.544 381 G N 0.253 108.922 108.800 -0.218 0.000 2.160 381 G HA2 -0.043 3.919 3.960 0.003 0.000 0.251 381 G HA3 -0.043 3.919 3.960 0.003 0.000 0.251 381 G C 0.620 175.489 174.900 -0.053 0.000 1.008 381 G CA 0.991 45.952 45.100 -0.231 0.000 0.724 381 G HN 2.246 nan 8.290 nan 0.000 0.514 382 I N -2.091 118.428 120.570 -0.084 0.000 2.676 382 I HA 0.960 5.132 4.170 0.003 0.000 0.309 382 I C 0.258 176.595 176.117 0.366 0.000 0.990 382 I CA -1.313 60.031 61.300 0.073 0.000 1.168 382 I CB 1.622 39.516 38.000 -0.177 0.000 1.343 382 I HN 0.334 nan 8.210 nan 0.000 0.482 383 H N 1.071 120.521 119.070 0.633 0.000 2.947 383 H HA 0.453 5.011 4.556 0.003 0.000 0.290 383 H C 0.608 176.036 175.328 0.166 0.000 1.430 383 H CA -0.417 55.741 56.048 0.184 0.000 1.189 383 H CB 0.538 30.107 29.762 -0.323 0.000 1.875 383 H HN 0.347 nan 8.280 nan 0.000 0.568 384 V N -2.822 117.209 119.914 0.195 0.000 2.380 384 V HA -0.249 3.873 4.120 0.003 0.000 0.251 384 V C 1.379 177.494 176.094 0.035 0.000 1.063 384 V CA 1.864 64.144 62.300 -0.033 0.000 1.055 384 V CB -1.275 30.439 31.823 -0.182 0.000 0.657 384 V HN 0.784 nan 8.190 nan 0.000 0.455 385 W N 0.464 121.904 121.300 0.232 0.000 2.465 385 W HA 0.027 4.690 4.660 0.004 0.000 0.268 385 W C 2.454 178.951 176.519 -0.037 0.000 1.242 385 W CA 1.280 58.667 57.345 0.071 0.000 1.248 385 W CB -0.616 28.908 29.460 0.107 0.000 1.118 385 W HN 0.400 nan 8.180 nan 0.000 0.587 386 H N -1.129 118.064 119.070 0.205 0.000 2.548 386 H HA -0.032 4.526 4.556 0.003 0.000 0.268 386 H C 2.001 177.429 175.328 0.167 0.000 0.975 386 H CA 0.709 56.835 56.048 0.130 0.000 1.195 386 H CB -0.048 29.735 29.762 0.035 0.000 1.397 386 H HN -0.004 nan 8.280 nan 0.000 0.572 387 M N 1.305 121.062 119.600 0.262 0.000 2.106 387 M HA -0.089 4.393 4.480 0.003 0.000 0.259 387 M C -1.046 175.358 176.300 0.174 0.000 1.068 387 M CA 1.699 57.122 55.300 0.205 0.000 1.100 387 M CB -0.420 32.234 32.600 0.090 0.000 1.351 387 M HN 0.103 nan 8.290 nan 0.000 0.404 388 P HA -0.054 nan 4.420 nan 0.000 0.215 388 P C 1.112 178.492 177.300 0.133 0.000 1.157 388 P CA 2.105 65.284 63.100 0.131 0.000 0.863 388 P CB -0.275 31.503 31.700 0.130 0.000 0.787 389 A N -0.614 122.300 122.820 0.157 0.000 1.902 389 A HA -0.160 4.162 4.320 0.003 0.000 0.217 389 A C 2.198 179.863 177.584 0.136 0.000 1.181 389 A CA 1.467 53.581 52.037 0.129 0.000 0.623 389 A CB -1.699 17.390 19.000 0.148 0.000 0.818 389 A HN 0.099 nan 8.150 nan 0.000 0.443 390 L N -0.818 120.526 121.223 0.202 0.000 2.056 390 L HA -0.144 4.198 4.340 0.003 0.000 0.207 390 L C 2.736 179.777 176.870 0.286 0.000 1.078 390 L CA 1.711 56.727 54.840 0.294 0.000 0.749 390 L CB -0.867 41.356 42.059 0.273 0.000 0.901 390 L HN 0.325 nan 8.230 nan 0.000 0.433 391 T N -1.213 113.457 114.554 0.194 0.000 2.821 391 T HA -0.183 4.169 4.350 0.003 0.000 0.267 391 T C 1.847 176.617 174.700 0.116 0.000 1.046 391 T CA 1.080 63.273 62.100 0.155 0.000 1.139 391 T CB -0.103 68.835 68.868 0.116 0.000 0.871 391 T HN 0.278 nan 8.240 nan 0.000 0.454 392 E N 0.881 121.132 120.200 0.085 0.000 2.107 392 E HA -0.037 4.315 4.350 0.003 0.000 0.191 392 E C 2.165 178.752 176.600 -0.022 0.000 0.982 392 E CA 0.763 57.184 56.400 0.035 0.000 0.809 392 E CB -0.156 29.562 29.700 0.030 0.000 0.756 392 E HN 0.497 nan 8.360 nan 0.000 0.459 393 I N -0.360 120.164 120.570 -0.077 0.000 2.233 393 I HA -0.228 3.944 4.170 0.003 0.000 0.243 393 I C 1.885 177.773 176.117 -0.381 0.000 1.093 393 I CA 1.061 62.177 61.300 -0.307 0.000 1.380 393 I CB -0.189 37.476 38.000 -0.557 0.000 1.067 393 I HN 0.020 nan 8.210 nan 0.000 0.413 394 F N 0.404 120.358 119.950 0.007 0.000 2.656 394 F HA 0.343 4.872 4.527 0.003 0.000 0.291 394 F C 1.537 177.346 175.800 0.016 0.000 1.122 394 F CA 0.527 58.531 58.000 0.007 0.000 1.427 394 F CB -0.540 38.461 39.000 0.001 0.000 1.125 394 F HN 0.137 nan 8.300 nan 0.000 0.583 395 G N 0.729 109.634 108.800 0.176 0.000 2.741 395 G HA2 -0.271 3.691 3.960 0.003 0.000 0.222 395 G HA3 -0.271 3.691 3.960 0.003 0.000 0.222 395 G C 0.155 175.131 174.900 0.126 0.000 1.364 395 G CA -0.017 45.156 45.100 0.122 0.000 0.866 395 G HN 0.133 nan 8.290 nan 0.000 0.555 396 D N 0.348 120.804 120.400 0.094 0.000 2.178 396 D HA 0.030 4.672 4.640 0.003 0.000 0.202 396 D C 0.885 177.229 176.300 0.073 0.000 0.974 396 D CA 1.277 55.326 54.000 0.081 0.000 0.841 396 D CB -0.084 40.762 40.800 0.076 0.000 0.953 396 D HN 0.385 nan 8.370 nan 0.000 0.478 397 D N 0.755 121.203 120.400 0.080 0.000 2.558 397 D HA 0.178 4.820 4.640 0.003 0.000 0.221 397 D C -0.038 176.288 176.300 0.043 0.000 1.143 397 D CA 0.085 54.122 54.000 0.061 0.000 1.010 397 D CB 0.004 40.845 40.800 0.068 0.000 1.068 397 D HN 0.012 nan 8.370 nan 0.000 0.511 398 S N -1.054 114.646 115.700 -0.001 0.000 2.587 398 S HA 0.583 5.055 4.470 0.003 0.000 0.269 398 S C -1.025 173.503 174.600 -0.119 0.000 1.154 398 S CA -0.929 57.221 58.200 -0.084 0.000 0.824 398 S CB 1.587 64.738 63.200 -0.082 0.000 1.118 398 S HN -0.073 nan 8.310 nan 0.000 0.462 399 V N 1.753 121.542 119.914 -0.208 0.000 2.448 399 V HA 0.528 4.650 4.120 0.003 0.000 0.295 399 V C -0.759 175.217 176.094 -0.198 0.000 1.025 399 V CA -0.648 61.570 62.300 -0.136 0.000 0.859 399 V CB 1.247 32.988 31.823 -0.136 0.000 0.988 399 V HN 0.826 nan 8.190 nan 0.000 0.431 400 L N 5.063 126.224 121.223 -0.103 0.000 2.287 400 L HA 0.588 4.930 4.340 0.003 0.000 0.287 400 L C -0.222 176.526 176.870 -0.203 0.000 1.022 400 L CA -0.365 54.363 54.840 -0.188 0.000 0.814 400 L CB 1.416 43.504 42.059 0.049 0.000 1.217 400 L HN 0.619 nan 8.230 nan 0.000 0.420 401 Q N 3.528 123.044 119.800 -0.473 0.000 2.316 401 Q HA 0.541 4.883 4.340 0.003 0.000 0.264 401 Q C -1.508 174.111 176.000 -0.635 0.000 0.987 401 Q CA -0.486 55.109 55.803 -0.348 0.000 0.852 401 Q CB 2.562 31.165 28.738 -0.225 0.000 1.287 401 Q HN 0.404 nan 8.270 nan 0.000 0.448 402 F N 0.841 120.763 119.950 -0.047 0.000 2.532 402 F HA 0.357 4.886 4.527 0.003 0.000 0.365 402 F C 0.835 176.615 175.800 -0.034 0.000 1.112 402 F CA -0.640 57.333 58.000 -0.046 0.000 1.082 402 F CB 1.363 40.340 39.000 -0.038 0.000 1.319 402 F HN 0.744 nan 8.300 nan 0.000 0.457 403 G N 1.566 110.398 108.800 0.053 0.000 2.655 403 G HA2 0.072 4.034 3.960 0.003 0.000 0.217 403 G HA3 0.072 4.034 3.960 0.003 0.000 0.217 403 G C 1.769 176.718 174.900 0.082 0.000 1.279 403 G CA 0.590 45.721 45.100 0.052 0.000 0.870 403 G HN 0.747 nan 8.290 nan 0.000 0.560 404 G N 0.706 109.547 108.800 0.067 0.000 2.475 404 G HA2 0.036 3.998 3.960 0.003 0.000 0.220 404 G HA3 0.036 3.998 3.960 0.003 0.000 0.220 404 G C 1.675 176.631 174.900 0.094 0.000 1.125 404 G CA 1.383 46.543 45.100 0.100 0.000 0.755 404 G HN 0.706 nan 8.290 nan 0.000 0.565 405 G N -0.844 107.958 108.800 0.003 0.000 2.708 405 G HA2 0.138 4.100 3.960 0.003 0.000 0.210 405 G HA3 0.138 4.100 3.960 0.003 0.000 0.210 405 G C 1.433 176.422 174.900 0.148 0.000 1.141 405 G CA 1.561 46.575 45.100 -0.143 0.000 0.788 405 G HN 0.421 nan 8.290 nan 0.000 0.531 406 T N 0.101 114.781 114.554 0.210 0.000 3.182 406 T HA 0.101 4.453 4.350 0.003 0.000 0.244 406 T C 1.971 176.800 174.700 0.215 0.000 0.981 406 T CA -0.109 62.108 62.100 0.196 0.000 1.182 406 T CB -0.029 68.907 68.868 0.114 0.000 1.043 406 T HN 0.053 nan 8.240 nan 0.000 0.424 407 L N 1.559 122.883 121.223 0.168 0.000 2.551 407 L HA 0.262 4.604 4.340 0.003 0.000 0.228 407 L C 2.234 179.223 176.870 0.198 0.000 1.153 407 L CA 0.827 55.751 54.840 0.140 0.000 0.851 407 L CB -0.253 41.856 42.059 0.083 0.000 0.959 407 L HN 0.363 nan 8.230 nan 0.000 0.451 408 G N -2.942 106.046 108.800 0.314 0.000 3.088 408 G HA2 -0.077 3.885 3.960 0.003 0.000 0.217 408 G HA3 -0.077 3.885 3.960 0.003 0.000 0.217 408 G C 0.550 175.643 174.900 0.321 0.000 1.159 408 G CA -0.296 45.032 45.100 0.379 0.000 0.760 408 G HN 0.281 nan 8.290 nan 0.000 0.550 409 H N 1.897 121.097 119.070 0.216 0.000 2.897 409 H HA 0.074 4.632 4.556 0.003 0.000 0.347 409 H C -1.131 174.132 175.328 -0.107 0.000 1.068 409 H CA -1.021 54.998 56.048 -0.048 0.000 1.426 409 H CB 2.036 31.794 29.762 -0.006 0.000 1.410 409 H HN 0.006 nan 8.280 nan 0.000 0.597 410 P HA -0.125 nan 4.420 nan 0.000 0.225 410 P C 0.616 178.108 177.300 0.320 0.000 1.148 410 P CA 1.056 64.090 63.100 -0.109 0.000 0.779 410 P CB 0.101 31.618 31.700 -0.304 0.000 0.780 411 W N 0.243 121.725 121.300 0.302 0.000 3.127 411 W HA 0.511 5.173 4.660 0.004 0.000 0.344 411 W C 1.070 177.637 176.519 0.079 0.000 1.151 411 W CA 0.405 57.851 57.345 0.167 0.000 1.765 411 W CB -0.521 29.029 29.460 0.149 0.000 1.085 411 W HN 0.041 nan 8.180 nan 0.000 0.596 412 G N 0.967 109.948 108.800 0.302 0.000 2.566 412 G HA2 -0.280 3.682 3.960 0.003 0.000 0.599 412 G HA3 -0.280 3.682 3.960 0.003 0.000 0.599 412 G C 0.606 175.541 174.900 0.058 0.000 1.292 412 G CA -0.179 45.005 45.100 0.141 0.000 0.922 412 G HN -0.040 nan 8.290 nan 0.000 0.514 413 N N -0.024 118.684 118.700 0.015 0.000 2.106 413 N HA 0.063 4.805 4.740 0.003 0.000 0.188 413 N C 2.690 178.147 175.510 -0.089 0.000 1.029 413 N CA 2.487 55.520 53.050 -0.027 0.000 0.848 413 N CB -0.629 37.833 38.487 -0.041 0.000 1.007 413 N HN 1.062 nan 8.380 nan 0.000 0.423 414 A N 1.319 124.073 122.820 -0.110 0.000 1.873 414 A HA -0.004 4.318 4.320 0.003 0.000 0.215 414 A C -0.209 177.282 177.584 -0.155 0.000 1.186 414 A CA 1.195 53.147 52.037 -0.142 0.000 0.616 414 A CB -1.431 17.479 19.000 -0.151 0.000 0.823 414 A HN 0.210 nan 8.150 nan 0.000 0.442 415 P HA -0.061 nan 4.420 nan 0.000 0.217 415 P C 1.708 178.647 177.300 -0.601 0.000 1.150 415 P CA 1.642 64.563 63.100 -0.298 0.000 0.832 415 P CB -0.290 31.299 31.700 -0.186 0.000 0.787 416 G N 0.098 108.563 108.800 -0.558 0.000 2.422 416 G HA2 -0.232 3.730 3.960 0.003 0.000 0.218 416 G HA3 -0.232 3.730 3.960 0.003 0.000 0.218 416 G C 1.623 176.438 174.900 -0.142 0.000 1.146 416 G CA 0.885 45.801 45.100 -0.307 0.000 0.769 416 G HN 0.301 nan 8.290 nan 0.000 0.547 417 A N 1.165 123.906 122.820 -0.131 0.000 1.898 417 A HA 0.322 4.644 4.320 0.003 0.000 0.216 417 A C 2.810 180.322 177.584 -0.120 0.000 1.181 417 A CA 2.119 54.095 52.037 -0.101 0.000 0.620 417 A CB -0.757 18.187 19.000 -0.093 0.000 0.819 417 A HN 0.733 nan 8.150 nan 0.000 0.442 418 A N -0.054 122.682 122.820 -0.139 0.000 1.902 418 A HA 0.160 4.482 4.320 0.003 0.000 0.217 418 A C 2.500 180.013 177.584 -0.119 0.000 1.181 418 A CA 2.060 54.027 52.037 -0.117 0.000 0.623 418 A CB -1.016 17.913 19.000 -0.117 0.000 0.818 418 A HN 1.044 nan 8.150 nan 0.000 0.443 419 A N 0.377 123.107 122.820 -0.149 0.000 1.883 419 A HA -0.224 4.098 4.320 0.003 0.000 0.217 419 A C 1.966 179.463 177.584 -0.146 0.000 1.186 419 A CA 1.828 53.793 52.037 -0.120 0.000 0.624 419 A CB -0.639 18.330 19.000 -0.052 0.000 0.822 419 A HN 0.565 nan 8.150 nan 0.000 0.444 420 N N -0.746 117.838 118.700 -0.192 0.000 2.188 420 N HA -0.140 4.602 4.740 0.003 0.000 0.184 420 N C 1.891 177.283 175.510 -0.195 0.000 1.018 420 N CA 1.461 54.323 53.050 -0.314 0.000 0.858 420 N CB -0.362 37.843 38.487 -0.471 0.000 0.989 420 N HN 0.458 nan 8.380 nan 0.000 0.426 421 R N 1.318 121.746 120.500 -0.121 0.000 2.075 421 R HA 0.030 4.372 4.340 0.003 0.000 0.232 421 R C 1.989 178.267 176.300 -0.037 0.000 1.126 421 R CA 0.937 56.997 56.100 -0.065 0.000 0.963 421 R CB -0.805 29.465 30.300 -0.050 0.000 0.858 421 R HN -0.033 nan 8.270 nan 0.000 0.435 422 V N 0.860 120.755 119.914 -0.032 0.000 2.295 422 V HA -0.195 3.927 4.120 0.003 0.000 0.246 422 V C 2.356 178.446 176.094 -0.008 0.000 1.049 422 V CA 1.922 64.234 62.300 0.019 0.000 1.024 422 V CB -0.971 30.875 31.823 0.039 0.000 0.648 422 V HN 0.533 nan 8.190 nan 0.000 0.447 423 A N -0.159 122.622 122.820 -0.065 0.000 1.883 423 A HA -0.241 4.081 4.320 0.003 0.000 0.217 423 A C 2.181 179.742 177.584 -0.038 0.000 1.186 423 A CA 2.322 54.312 52.037 -0.078 0.000 0.624 423 A CB -0.654 18.259 19.000 -0.145 0.000 0.822 423 A HN 0.458 nan 8.150 nan 0.000 0.444 424 L N 0.112 121.312 121.223 -0.039 0.000 2.017 424 L HA -0.153 4.189 4.340 0.003 0.000 0.208 424 L C 2.241 179.120 176.870 0.015 0.000 1.073 424 L CA 2.463 57.305 54.840 0.003 0.000 0.745 424 L CB -0.705 41.359 42.059 0.009 0.000 0.894 424 L HN 0.522 nan 8.230 nan 0.000 0.432 425 E N -0.395 119.811 120.200 0.010 0.000 2.110 425 E HA -0.212 4.140 4.350 0.003 0.000 0.193 425 E C 2.116 178.725 176.600 0.014 0.000 0.988 425 E CA 1.069 57.479 56.400 0.017 0.000 0.804 425 E CB -0.281 29.433 29.700 0.023 0.000 0.745 425 E HN 0.669 nan 8.360 nan 0.000 0.458 426 A N 0.885 123.713 122.820 0.014 0.000 1.930 426 A HA -0.174 4.148 4.320 0.003 0.000 0.217 426 A C 2.440 180.032 177.584 0.014 0.000 1.175 426 A CA 1.059 53.101 52.037 0.008 0.000 0.627 426 A CB -0.764 18.242 19.000 0.010 0.000 0.815 426 A HN 0.329 nan 8.150 nan 0.000 0.443 427 C N -1.372 117.941 119.300 0.022 0.000 2.446 427 C HA -0.048 4.414 4.460 0.003 0.000 0.277 427 C C 2.750 177.761 174.990 0.035 0.000 1.275 427 C CA 1.037 60.076 59.018 0.035 0.000 1.727 427 C CB -1.172 26.598 27.740 0.051 0.000 2.010 427 C HN 0.458 nan 8.230 nan 0.000 0.486 428 V N 0.501 120.435 119.914 0.033 0.000 2.295 428 V HA -0.279 3.843 4.120 0.003 0.000 0.246 428 V C 2.499 178.606 176.094 0.022 0.000 1.049 428 V CA 2.222 64.541 62.300 0.032 0.000 1.024 428 V CB -0.872 30.970 31.823 0.033 0.000 0.648 428 V HN 0.627 nan 8.190 nan 0.000 0.447 429 Q N -0.121 119.686 119.800 0.012 0.000 2.061 429 Q HA -0.231 4.111 4.340 0.003 0.000 0.204 429 Q C 2.265 178.267 176.000 0.004 0.000 0.984 429 Q CA 2.144 57.947 55.803 0.001 0.000 0.846 429 Q CB -0.302 28.427 28.738 -0.014 0.000 0.902 429 Q HN 0.624 nan 8.270 nan 0.000 0.421 430 A N 1.329 124.154 122.820 0.008 0.000 1.883 430 A HA -0.238 4.084 4.320 0.003 0.000 0.217 430 A C 2.146 179.740 177.584 0.017 0.000 1.186 430 A CA 1.631 53.675 52.037 0.012 0.000 0.624 430 A CB -0.783 18.228 19.000 0.019 0.000 0.822 430 A HN 0.460 nan 8.150 nan 0.000 0.444 431 R N -0.300 120.214 120.500 0.023 0.000 2.083 431 R HA -0.200 4.142 4.340 0.003 0.000 0.237 431 R C 1.691 178.003 176.300 0.020 0.000 1.137 431 R CA 2.005 58.120 56.100 0.025 0.000 0.951 431 R CB -0.397 29.922 30.300 0.033 0.000 0.851 431 R HN 0.523 nan 8.270 nan 0.000 0.434 432 N N 0.893 119.604 118.700 0.018 0.000 2.223 432 N HA -0.135 4.607 4.740 0.003 0.000 0.185 432 N C 1.020 176.535 175.510 0.009 0.000 1.016 432 N CA 1.274 54.332 53.050 0.014 0.000 0.863 432 N CB -0.086 38.408 38.487 0.013 0.000 0.983 432 N HN 0.446 nan 8.380 nan 0.000 0.429 433 E N -0.615 119.588 120.200 0.006 0.000 2.511 433 E HA 0.124 4.476 4.350 0.003 0.000 0.196 433 E C 0.619 177.222 176.600 0.006 0.000 1.066 433 E CA 0.302 56.703 56.400 0.003 0.000 0.871 433 E CB 0.084 29.783 29.700 -0.002 0.000 0.863 433 E HN 0.416 nan 8.360 nan 0.000 0.520 434 G N 1.680 110.486 108.800 0.009 0.000 2.148 434 G HA2 -0.194 3.768 3.960 0.003 0.000 0.203 434 G HA3 -0.194 3.768 3.960 0.003 0.000 0.203 434 G C 0.114 175.021 174.900 0.013 0.000 0.993 434 G CA -0.510 44.597 45.100 0.011 0.000 0.661 434 G HN -0.038 nan 8.290 nan 0.000 0.518 435 R N 0.766 121.276 120.500 0.015 0.000 2.582 435 R HA 0.407 4.749 4.340 0.003 0.000 0.271 435 R C -0.387 175.927 176.300 0.023 0.000 1.078 435 R CA -0.845 55.266 56.100 0.019 0.000 1.127 435 R CB 0.435 30.748 30.300 0.021 0.000 1.038 435 R HN 0.255 nan 8.270 nan 0.000 0.500 436 D N 2.582 122.997 120.400 0.024 0.000 2.411 436 D HA 0.076 4.718 4.640 0.003 0.000 0.225 436 D C 1.076 177.397 176.300 0.034 0.000 1.156 436 D CA -0.167 53.848 54.000 0.025 0.000 0.874 436 D CB 0.675 41.489 40.800 0.022 0.000 1.034 436 D HN 0.368 nan 8.370 nan 0.000 0.502 437 L N 3.089 124.334 121.223 0.038 0.000 2.131 437 L HA -0.134 4.208 4.340 0.003 0.000 0.210 437 L C 2.389 179.292 176.870 0.054 0.000 1.092 437 L CA 1.072 55.943 54.840 0.051 0.000 0.759 437 L CB -0.243 41.849 42.059 0.055 0.000 0.903 437 L HN 0.418 nan 8.230 nan 0.000 0.435 438 A N -0.239 122.606 122.820 0.041 0.000 2.121 438 A HA -0.137 4.185 4.320 0.003 0.000 0.218 438 A C 2.314 179.922 177.584 0.039 0.000 1.154 438 A CA 1.382 53.442 52.037 0.038 0.000 0.679 438 A CB -0.255 18.758 19.000 0.022 0.000 0.795 438 A HN 0.345 nan 8.150 nan 0.000 0.458 439 R N -1.560 118.963 120.500 0.038 0.000 2.369 439 R HA 0.181 4.523 4.340 0.003 0.000 0.210 439 R C 0.824 177.149 176.300 0.043 0.000 0.881 439 R CA 0.527 56.648 56.100 0.035 0.000 1.031 439 R CB 0.455 30.770 30.300 0.025 0.000 1.184 439 R HN 0.513 nan 8.270 nan 0.000 0.581 440 E N -0.775 119.455 120.200 0.050 0.000 2.538 440 E HA 0.146 4.498 4.350 0.003 0.000 0.207 440 E C 1.232 177.879 176.600 0.079 0.000 1.002 440 E CA 0.102 56.536 56.400 0.057 0.000 0.952 440 E CB 1.159 30.887 29.700 0.046 0.000 1.031 440 E HN 0.331 nan 8.360 nan 0.000 0.476 441 G N 2.259 111.115 108.800 0.093 0.000 2.476 441 G HA2 -0.310 3.652 3.960 0.003 0.000 0.218 441 G HA3 -0.310 3.652 3.960 0.003 0.000 0.218 441 G C 1.487 176.494 174.900 0.179 0.000 1.164 441 G CA 0.846 46.021 45.100 0.125 0.000 0.768 441 G HN 0.150 nan 8.290 nan 0.000 0.560 442 N N 0.814 119.637 118.700 0.204 0.000 2.166 442 N HA -0.058 4.684 4.740 0.003 0.000 0.186 442 N C 2.161 177.836 175.510 0.274 0.000 1.019 442 N CA 1.174 54.417 53.050 0.322 0.000 0.856 442 N CB -0.318 38.287 38.487 0.196 0.000 0.993 442 N HN 0.553 nan 8.380 nan 0.000 0.426 443 E N 0.293 120.588 120.200 0.159 0.000 2.106 443 E HA -0.040 4.312 4.350 0.003 0.000 0.192 443 E C 1.940 178.597 176.600 0.094 0.000 0.984 443 E CA 0.492 56.963 56.400 0.118 0.000 0.806 443 E CB -0.032 29.715 29.700 0.078 0.000 0.750 443 E HN 0.358 nan 8.360 nan 0.000 0.458 444 I N 1.055 121.676 120.570 0.085 0.000 2.202 444 I HA -0.254 3.918 4.170 0.003 0.000 0.242 444 I C 2.217 178.356 176.117 0.036 0.000 1.091 444 I CA 0.669 62.002 61.300 0.055 0.000 1.368 444 I CB -0.138 37.893 38.000 0.052 0.000 1.058 444 I HN 0.128 nan 8.210 nan 0.000 0.410 445 I N 0.720 121.313 120.570 0.038 0.000 2.179 445 I HA -0.250 3.922 4.170 0.003 0.000 0.242 445 I C 2.651 178.711 176.117 -0.096 0.000 1.088 445 I CA 1.617 62.868 61.300 -0.082 0.000 1.357 445 I CB -1.249 36.629 38.000 -0.203 0.000 1.051 445 I HN 0.269 nan 8.210 nan 0.000 0.409 446 R N 0.849 121.367 120.500 0.031 0.000 2.105 446 R HA -0.149 4.193 4.340 0.003 0.000 0.239 446 R C 2.473 178.798 176.300 0.041 0.000 1.135 446 R CA 1.877 58.016 56.100 0.066 0.000 0.967 446 R CB -0.449 29.949 30.300 0.163 0.000 0.861 446 R HN 0.516 nan 8.270 nan 0.000 0.442 447 S N 0.634 116.360 115.700 0.044 0.000 2.399 447 S HA -0.075 4.397 4.470 0.003 0.000 0.231 447 S C 2.175 176.802 174.600 0.046 0.000 1.022 447 S CA 0.987 59.212 58.200 0.042 0.000 0.983 447 S CB -0.081 63.139 63.200 0.034 0.000 0.803 447 S HN 0.359 nan 8.310 nan 0.000 0.480 448 A N 0.445 123.284 122.820 0.031 0.000 2.066 448 A HA 0.079 4.401 4.320 0.003 0.000 0.218 448 A C 2.290 179.918 177.584 0.075 0.000 1.157 448 A CA 0.943 53.019 52.037 0.064 0.000 0.670 448 A CB -1.375 17.644 19.000 0.032 0.000 0.804 448 A HN 0.690 nan 8.150 nan 0.000 0.453 449 C N -0.337 118.970 119.300 0.011 0.000 2.410 449 C HA -0.080 4.382 4.460 0.003 0.000 0.281 449 C C 2.570 177.590 174.990 0.050 0.000 1.318 449 C CA 1.355 60.371 59.018 -0.004 0.000 1.776 449 C CB -0.947 26.772 27.740 -0.035 0.000 1.942 449 C HN 0.561 nan 8.230 nan 0.000 0.508 450 K N -0.185 120.268 120.400 0.090 0.000 2.097 450 K HA -0.135 4.187 4.320 0.003 0.000 0.206 450 K C 1.773 178.486 176.600 0.188 0.000 1.049 450 K CA 1.029 57.386 56.287 0.117 0.000 0.933 450 K CB -0.378 32.190 32.500 0.114 0.000 0.717 450 K HN 0.814 nan 8.250 nan 0.000 0.442 451 W N -0.001 121.296 121.300 -0.006 0.000 2.640 451 W HA 0.163 4.825 4.660 0.003 0.000 0.268 451 W C -0.152 176.368 176.519 0.001 0.000 1.263 451 W CA 0.345 57.688 57.345 -0.003 0.000 1.344 451 W CB 0.558 30.012 29.460 -0.010 0.000 1.093 451 W HN -0.041 nan 8.180 nan 0.000 0.603 452 S N 0.949 116.643 115.700 -0.010 0.000 2.653 452 S HA 0.288 4.760 4.470 0.003 0.000 0.272 452 S C -1.732 172.825 174.600 -0.071 0.000 1.221 452 S CA -1.442 56.671 58.200 -0.145 0.000 1.149 452 S CB 1.280 64.431 63.200 -0.082 0.000 1.029 452 S HN -0.218 nan 8.310 nan 0.000 0.481 453 P HA -0.075 nan 4.420 nan 0.000 0.218 453 P C 0.872 178.154 177.300 -0.030 0.000 1.148 453 P CA 1.052 64.202 63.100 0.083 0.000 0.822 453 P CB 0.256 32.105 31.700 0.248 0.000 0.784 454 E N -0.656 119.536 120.200 -0.014 0.000 2.051 454 E HA -0.147 4.205 4.350 0.003 0.000 0.192 454 E C 1.855 178.375 176.600 -0.133 0.000 0.991 454 E CA 0.767 57.075 56.400 -0.153 0.000 0.799 454 E CB -1.279 28.367 29.700 -0.091 0.000 0.748 454 E HN 0.116 nan 8.360 nan 0.000 0.449 455 L N 0.555 121.703 121.223 -0.125 0.000 2.046 455 L HA -0.048 4.294 4.340 0.003 0.000 0.208 455 L C 2.049 178.793 176.870 -0.211 0.000 1.077 455 L CA 2.007 56.758 54.840 -0.149 0.000 0.747 455 L CB -0.879 41.100 42.059 -0.134 0.000 0.896 455 L HN 0.114 nan 8.230 nan 0.000 0.432 456 A N -0.364 122.348 122.820 -0.180 0.000 1.908 456 A HA -0.162 4.160 4.320 0.003 0.000 0.218 456 A C 2.455 179.885 177.584 -0.258 0.000 1.181 456 A CA 2.002 53.937 52.037 -0.170 0.000 0.627 456 A CB -1.184 17.766 19.000 -0.085 0.000 0.818 456 A HN 0.595 nan 8.150 nan 0.000 0.445 457 A N -0.353 122.211 122.820 -0.428 0.000 1.898 457 A HA 0.215 4.537 4.320 0.003 0.000 0.216 457 A C 2.495 179.658 177.584 -0.702 0.000 1.181 457 A CA 1.946 53.590 52.037 -0.655 0.000 0.620 457 A CB -0.943 17.301 19.000 -1.260 0.000 0.819 457 A HN 1.038 nan 8.150 nan 0.000 0.442 458 A N -0.956 121.496 122.820 -0.614 0.000 1.898 458 A HA -0.157 4.165 4.320 0.003 0.000 0.216 458 A C 2.282 179.698 177.584 -0.281 0.000 1.181 458 A CA 1.619 53.352 52.037 -0.506 0.000 0.620 458 A CB -1.284 17.701 19.000 -0.025 0.000 0.819 458 A HN 0.584 nan 8.150 nan 0.000 0.442 459 C N -0.986 118.160 119.300 -0.256 0.000 2.413 459 C HA -0.074 4.388 4.460 0.003 0.000 0.277 459 C C 2.707 177.822 174.990 0.207 0.000 1.265 459 C CA 1.468 60.408 59.018 -0.130 0.000 1.752 459 C CB -0.976 26.558 27.740 -0.344 0.000 1.998 459 C HN 0.759 nan 8.230 nan 0.000 0.489 460 E N 1.082 121.252 120.200 -0.050 0.000 2.072 460 E HA -0.108 4.244 4.350 0.003 0.000 0.191 460 E C 1.941 178.443 176.600 -0.163 0.000 0.985 460 E CA 1.223 57.584 56.400 -0.066 0.000 0.801 460 E CB -0.263 29.353 29.700 -0.141 0.000 0.750 460 E HN 0.418 nan 8.360 nan 0.000 0.452 461 I N -0.463 119.868 120.570 -0.399 0.000 2.315 461 I HA -0.193 3.979 4.170 0.003 0.000 0.248 461 I C 1.149 176.975 176.117 -0.485 0.000 1.117 461 I CA 1.002 61.943 61.300 -0.599 0.000 1.404 461 I CB -0.779 36.513 38.000 -1.179 0.000 1.071 461 I HN 0.322 nan 8.210 nan 0.000 0.419 462 W N 1.965 123.196 121.300 -0.114 0.000 2.991 462 W HA 0.160 4.821 4.660 0.003 0.000 0.391 462 W C 1.917 178.337 176.519 -0.166 0.000 1.054 462 W CA -0.430 56.766 57.345 -0.249 0.000 1.856 462 W CB -0.397 28.684 29.460 -0.631 0.000 1.132 462 W HN 0.293 nan 8.180 nan 0.000 0.601 463 K N 0.578 121.064 120.400 0.144 0.000 2.152 463 K HA -0.038 4.284 4.320 0.003 0.000 0.206 463 K C 1.588 178.043 176.600 -0.241 0.000 1.048 463 K CA 1.801 57.984 56.287 -0.173 0.000 0.933 463 K CB -0.317 32.114 32.500 -0.115 0.000 0.721 463 K HN -0.068 nan 8.250 nan 0.000 0.447 464 A N 1.337 124.088 122.820 -0.115 0.000 2.379 464 A HA 0.234 4.556 4.320 0.003 0.000 0.236 464 A C 0.211 177.746 177.584 -0.083 0.000 1.272 464 A CA -0.385 51.585 52.037 -0.112 0.000 0.886 464 A CB 0.086 19.035 19.000 -0.086 0.000 0.962 464 A HN 0.171 nan 8.150 nan 0.000 0.504 465 I N 0.809 121.359 120.570 -0.032 0.000 2.304 465 I HA 0.445 4.617 4.170 0.003 0.000 0.291 465 I C -0.044 176.072 176.117 -0.002 0.000 1.018 465 I CA -0.280 61.000 61.300 -0.033 0.000 1.260 465 I CB 0.797 38.833 38.000 0.061 0.000 1.390 465 I HN 0.107 nan 8.210 nan 0.000 0.475 466 K N 5.803 126.076 120.400 -0.211 0.000 2.469 466 K HA 0.605 4.927 4.320 0.003 0.000 0.254 466 K C -1.769 174.625 176.600 -0.345 0.000 0.939 466 K CA -0.413 55.805 56.287 -0.115 0.000 0.812 466 K CB 1.606 34.081 32.500 -0.041 0.000 1.301 466 K HN 0.167 nan 8.250 nan 0.000 0.433 467 F N 2.513 122.547 119.950 0.141 0.000 2.359 467 F HA 0.375 4.903 4.527 0.003 0.000 0.369 467 F C -0.404 175.440 175.800 0.073 0.000 1.084 467 F CA -0.402 57.685 58.000 0.145 0.000 1.096 467 F CB 1.577 40.703 39.000 0.211 0.000 1.335 467 F HN 0.366 nan 8.300 nan 0.000 0.457 468 E N 4.344 124.517 120.200 -0.045 0.000 2.207 468 E HA 0.472 4.824 4.350 0.003 0.000 0.250 468 E C -1.307 175.102 176.600 -0.318 0.000 0.890 468 E CA -0.434 55.910 56.400 -0.092 0.000 0.749 468 E CB 1.504 31.127 29.700 -0.128 0.000 1.193 468 E HN 0.319 nan 8.360 nan 0.000 0.423 469 F N 0.545 120.548 119.950 0.089 0.000 2.588 469 F HA 0.259 4.787 4.527 0.002 0.000 0.310 469 F C 0.413 176.247 175.800 0.056 0.000 1.082 469 F CA -1.083 56.959 58.000 0.070 0.000 0.929 469 F CB 1.678 40.726 39.000 0.079 0.000 1.254 469 F HN 0.163 nan 8.300 nan 0.000 0.455 470 E N 3.798 124.140 120.200 0.236 0.000 2.344 470 E HA 0.176 4.528 4.350 0.003 0.000 0.270 470 E C -2.199 174.483 176.600 0.136 0.000 1.021 470 E CA -1.621 54.866 56.400 0.145 0.000 0.887 470 E CB 0.198 29.963 29.700 0.109 0.000 0.997 470 E HN 0.169 nan 8.360 nan 0.000 0.429 471 P HA -0.017 nan 4.420 nan 0.000 0.271 471 P C 0.508 177.854 177.300 0.078 0.000 1.218 471 P CA -0.147 63.009 63.100 0.093 0.000 0.780 471 P CB 1.112 32.867 31.700 0.091 0.000 0.901 472 V N 0.392 120.345 119.914 0.065 0.000 2.591 472 V HA -0.084 4.038 4.120 0.003 0.000 0.249 472 V C 0.882 177.019 176.094 0.071 0.000 1.053 472 V CA 1.719 64.052 62.300 0.056 0.000 1.068 472 V CB -0.813 31.031 31.823 0.035 0.000 0.689 472 V HN 0.607 nan 8.190 nan 0.000 0.462 473 D N 0.554 121.007 120.400 0.088 0.000 2.303 473 D HA 0.383 5.025 4.640 0.003 0.000 0.236 473 D C -0.411 175.965 176.300 0.126 0.000 1.068 473 D CA -0.252 53.820 54.000 0.120 0.000 0.830 473 D CB 0.827 41.717 40.800 0.150 0.000 1.109 473 D HN 0.237 nan 8.370 nan 0.000 0.496 474 K N 2.543 123.010 120.400 0.111 0.000 2.385 474 K HA 0.492 4.814 4.320 0.003 0.000 0.248 474 K C -0.521 176.134 176.600 0.091 0.000 0.955 474 K CA -0.936 55.406 56.287 0.093 0.000 0.816 474 K CB 1.797 34.337 32.500 0.066 0.000 1.250 474 K HN 0.216 nan 8.250 nan 0.000 0.434 475 L N 0.000 121.264 121.223 0.068 0.000 2.949 475 L HA 0.000 4.342 4.340 0.003 0.000 0.249 475 L CA 0.000 54.866 54.840 0.044 0.000 0.813 475 L CB 0.000 42.062 42.059 0.006 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502