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 1smi_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFXQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANXXXXXXXX DATA SEQUENCE XXXQFQEDIK VMNDLVDKII ADRKAXXXXX DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIEGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.648 174.700 -0.086 0.000 1.109 1 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 1 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 2 I N 2.268 122.792 120.570 -0.078 0.000 2.325 2 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 2 I C 0.168 176.233 176.117 -0.087 0.000 1.019 2 I CA -0.705 60.532 61.300 -0.105 0.000 1.302 2 I CB 1.083 39.049 38.000 -0.057 0.000 1.401 2 I HN 0.435 nan 8.210 nan 0.000 0.485 3 K N 4.646 124.957 120.400 -0.148 0.000 2.087 3 K HA 0.500 4.819 4.320 -0.002 0.000 0.255 3 K C 0.170 176.817 176.600 0.078 0.000 0.988 3 K CA -0.617 55.641 56.287 -0.048 0.000 0.915 3 K CB 0.558 33.015 32.500 -0.070 0.000 1.043 3 K HN 0.606 nan 8.250 nan 0.000 0.457 4 E N 2.522 122.783 120.200 0.103 0.000 2.384 4 E HA 0.019 4.368 4.350 -0.002 0.000 0.266 4 E C -0.321 176.420 176.600 0.236 0.000 1.012 4 E CA -0.119 56.362 56.400 0.135 0.000 0.901 4 E CB 0.377 30.125 29.700 0.081 0.000 0.967 4 E HN 0.575 nan 8.360 nan 0.000 0.435 5 M N 3.395 123.132 119.600 0.228 0.000 2.200 5 M HA 0.296 4.775 4.480 -0.002 0.000 0.355 5 M C -2.173 174.183 176.300 0.093 0.000 1.283 5 M CA -1.532 53.853 55.300 0.142 0.000 1.124 5 M CB 0.973 33.557 32.600 -0.027 0.000 1.625 5 M HN 0.314 nan 8.290 nan 0.000 0.463 6 P HA 0.010 nan 4.420 nan 0.000 0.267 6 P C -1.760 175.614 177.300 0.124 0.000 1.201 6 P CA 0.106 63.264 63.100 0.096 0.000 0.775 6 P CB 0.414 32.180 31.700 0.109 0.000 0.854 7 Q N 1.991 121.844 119.800 0.088 0.000 2.352 7 Q HA 0.383 4.722 4.340 -0.002 0.000 0.270 7 Q C -2.836 173.170 176.000 0.009 0.000 1.006 7 Q CA -1.791 54.070 55.803 0.097 0.000 0.880 7 Q CB 1.902 30.669 28.738 0.047 0.000 1.392 7 Q HN 0.222 nan 8.270 nan 0.000 0.401 8 P HA 0.181 nan 4.420 nan 0.000 0.276 8 P C -1.147 176.069 177.300 -0.139 0.000 1.261 8 P CA -0.348 62.705 63.100 -0.078 0.000 0.800 8 P CB 0.674 32.339 31.700 -0.058 0.000 1.066 9 K N 0.154 120.443 120.400 -0.186 0.000 2.524 9 K HA 0.177 4.496 4.320 -0.002 0.000 0.279 9 K C 0.731 176.972 176.600 -0.599 0.000 0.993 9 K CA 0.409 56.459 56.287 -0.396 0.000 1.030 9 K CB -0.307 31.890 32.500 -0.504 0.000 0.891 9 K HN 0.528 nan 8.250 nan 0.000 0.488 10 T N -0.806 113.388 114.554 -0.599 0.000 2.943 10 T HA 0.528 4.877 4.350 -0.002 0.000 0.284 10 T C -0.275 173.978 174.700 -0.744 0.000 1.015 10 T CA -0.799 60.994 62.100 -0.512 0.000 1.042 10 T CB 0.471 69.192 68.868 -0.245 0.000 1.055 10 T HN 0.331 nan 8.240 nan 0.000 0.500 11 F N 1.161 121.080 119.950 -0.052 0.000 2.622 11 F HA 0.569 5.095 4.527 -0.002 0.000 0.338 11 F C 1.389 177.173 175.800 -0.027 0.000 1.334 11 F CA -0.300 57.679 58.000 -0.034 0.000 1.179 11 F CB 0.544 39.526 39.000 -0.030 0.000 1.471 11 F HN 1.254 nan 8.300 nan 0.000 0.576 12 G N 1.747 110.586 108.800 0.064 0.000 2.596 12 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.295 12 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.295 12 G C 1.036 175.959 174.900 0.039 0.000 1.240 12 G CA 0.800 45.926 45.100 0.043 0.000 0.985 12 G HN 0.500 nan 8.290 nan 0.000 0.555 13 E N 0.617 120.841 120.200 0.039 0.000 2.153 13 E HA 0.015 4.364 4.350 -0.002 0.000 0.194 13 E C 2.526 179.152 176.600 0.043 0.000 0.988 13 E CA 1.494 57.913 56.400 0.032 0.000 0.811 13 E CB -0.300 29.417 29.700 0.028 0.000 0.746 13 E HN 0.570 nan 8.360 nan 0.000 0.466 14 L N -0.087 121.176 121.223 0.066 0.000 2.447 14 L HA -0.121 4.218 4.340 -0.002 0.000 0.225 14 L C 1.782 178.702 176.870 0.083 0.000 1.148 14 L CA 0.997 55.884 54.840 0.078 0.000 0.808 14 L CB -1.675 40.435 42.059 0.086 0.000 0.928 14 L HN 0.322 nan 8.230 nan 0.000 0.448 15 K N 0.868 121.306 120.400 0.062 0.000 1.844 15 K HA -0.387 3.932 4.320 -0.002 0.000 0.160 15 K C 0.862 177.465 176.600 0.004 0.000 1.448 15 K CA 2.216 58.501 56.287 -0.004 0.000 0.446 15 K CB -1.814 nan 32.500 nan 0.000 0.635 15 K HN 0.463 nan 8.250 nan 0.000 0.848 16 N N 0.701 119.293 118.700 -0.180 0.000 2.336 16 N HA 0.231 4.970 4.740 -0.002 0.000 0.189 16 N C 1.546 177.003 175.510 -0.088 0.000 1.113 16 N CA 0.327 53.189 53.050 -0.315 0.000 0.858 16 N CB 0.224 38.007 38.487 -1.173 0.000 0.970 16 N HN 0.455 nan 8.380 nan 0.000 0.471 17 L N 2.044 123.297 121.223 0.050 0.000 2.043 17 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 17 L C -0.940 176.014 176.870 0.141 0.000 1.075 17 L CA 2.007 56.957 54.840 0.183 0.000 0.752 17 L CB -1.408 40.732 42.059 0.136 0.000 0.891 17 L HN 0.079 nan 8.230 nan 0.000 0.432 18 P HA -0.109 nan 4.420 nan 0.000 0.228 18 P C 1.822 179.089 177.300 -0.055 0.000 1.151 18 P CA 0.992 64.027 63.100 -0.108 0.000 0.770 18 P CB -0.016 31.421 31.700 -0.437 0.000 0.786 19 L N -1.989 119.296 121.223 0.104 0.000 2.509 19 L HA 0.062 4.401 4.340 -0.002 0.000 0.222 19 L C 1.204 178.175 176.870 0.168 0.000 1.123 19 L CA 0.463 55.400 54.840 0.162 0.000 0.856 19 L CB -0.130 42.096 42.059 0.278 0.000 0.985 19 L HN -0.018 nan 8.230 nan 0.000 0.456 20 L N 0.681 122.018 121.223 0.191 0.000 2.935 20 L HA 0.208 4.547 4.340 -0.002 0.000 0.243 20 L C -0.115 176.789 176.870 0.057 0.000 1.313 20 L CA -0.239 54.664 54.840 0.105 0.000 0.969 20 L CB 0.148 42.269 42.059 0.103 0.000 1.320 20 L HN 0.056 nan 8.230 nan 0.000 0.511 21 N N 1.182 119.897 118.700 0.025 0.000 2.918 21 N HA 0.226 4.965 4.740 -0.002 0.000 0.247 21 N C -0.668 174.835 175.510 -0.011 0.000 1.117 21 N CA 0.201 53.251 53.050 0.000 0.000 1.005 21 N CB 0.627 39.100 38.487 -0.022 0.000 1.297 21 N HN 0.215 nan 8.380 nan 0.000 0.513 22 T N 0.090 114.638 114.554 -0.011 0.000 2.830 22 T HA 0.191 4.540 4.350 -0.002 0.000 0.322 22 T C -0.703 173.984 174.700 -0.021 0.000 1.501 22 T CA -0.630 61.458 62.100 -0.019 0.000 1.036 22 T CB 0.692 69.548 68.868 -0.020 0.000 1.379 22 T HN 0.211 nan 8.240 nan 0.000 0.493 23 D N 1.743 122.127 120.400 -0.026 0.000 2.340 23 D HA 0.155 4.794 4.640 -0.002 0.000 0.220 23 D C 0.233 176.518 176.300 -0.026 0.000 1.039 23 D CA 0.432 54.417 54.000 -0.026 0.000 0.866 23 D CB 0.429 41.212 40.800 -0.029 0.000 0.913 23 D HN 0.425 nan 8.370 nan 0.000 0.523 24 K N 1.419 121.801 120.400 -0.029 0.000 2.800 24 K HA 0.172 4.491 4.320 -0.002 0.000 0.185 24 K C -1.896 174.688 176.600 -0.028 0.000 1.082 24 K CA -1.257 55.012 56.287 -0.030 0.000 0.978 24 K CB 1.928 34.404 32.500 -0.041 0.000 1.364 24 K HN -0.098 nan 8.250 nan 0.000 0.592 25 P HA -0.131 nan 4.420 nan 0.000 0.219 25 P C 1.373 178.630 177.300 -0.072 0.000 1.150 25 P CA 0.788 63.856 63.100 -0.053 0.000 0.814 25 P CB 0.293 31.966 31.700 -0.046 0.000 0.787 26 V N 0.453 120.347 119.914 -0.033 0.000 2.358 26 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 26 V C 2.792 178.889 176.094 0.005 0.000 1.047 26 V CA 1.849 64.138 62.300 -0.019 0.000 1.035 26 V CB -1.333 30.512 31.823 0.036 0.000 0.658 26 V HN 0.116 nan 8.190 nan 0.000 0.452 27 Q N -0.276 119.542 119.800 0.030 0.000 2.119 27 Q HA -0.120 4.219 4.340 -0.002 0.000 0.201 27 Q C 2.401 178.408 176.000 0.012 0.000 0.972 27 Q CA 1.623 57.463 55.803 0.061 0.000 0.847 27 Q CB -0.398 28.366 28.738 0.044 0.000 0.903 27 Q HN 0.678 nan 8.270 nan 0.000 0.433 28 A N 0.886 123.691 122.820 -0.026 0.000 1.877 28 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 28 A C 2.050 179.585 177.584 -0.082 0.000 1.186 28 A CA 1.192 53.201 52.037 -0.046 0.000 0.620 28 A CB -0.742 18.228 19.000 -0.050 0.000 0.822 28 A HN 0.305 nan 8.150 nan 0.000 0.443 29 L N -1.159 119.986 121.223 -0.131 0.000 2.131 29 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 29 L C 2.807 179.635 176.870 -0.070 0.000 1.092 29 L CA 1.401 56.139 54.840 -0.169 0.000 0.759 29 L CB -0.445 41.392 42.059 -0.370 0.000 0.903 29 L HN 0.424 nan 8.230 nan 0.000 0.435 30 M N -0.229 119.347 119.600 -0.039 0.000 2.132 30 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 30 M C 2.890 179.176 176.300 -0.022 0.000 1.065 30 M CA 2.156 57.451 55.300 -0.007 0.000 1.122 30 M CB -0.464 32.149 32.600 0.022 0.000 1.365 30 M HN 0.247 nan 8.290 nan 0.000 0.411 31 K N 0.957 121.337 120.400 -0.033 0.000 2.057 31 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 31 K C 1.504 178.038 176.600 -0.111 0.000 1.049 31 K CA 1.878 58.135 56.287 -0.050 0.000 0.931 31 K CB -1.516 30.963 32.500 -0.035 0.000 0.714 31 K HN 0.421 nan 8.250 nan 0.000 0.440 32 I N 0.704 121.162 120.570 -0.187 0.000 2.226 32 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 32 I C 3.010 178.878 176.117 -0.415 0.000 1.100 32 I CA 1.171 62.241 61.300 -0.383 0.000 1.374 32 I CB -0.286 37.344 38.000 -0.617 0.000 1.057 32 I HN 0.404 nan 8.210 nan 0.000 0.413 33 A N 0.411 123.108 122.820 -0.206 0.000 1.933 33 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 33 A C 1.973 179.550 177.584 -0.012 0.000 1.175 33 A CA 1.934 53.980 52.037 0.016 0.000 0.628 33 A CB -0.561 18.547 19.000 0.181 0.000 0.814 33 A HN 0.339 nan 8.150 nan 0.000 0.444 34 D N -0.589 119.792 120.400 -0.032 0.000 2.149 34 D HA -0.173 4.466 4.640 -0.002 0.000 0.198 34 D C 1.897 178.180 176.300 -0.028 0.000 0.990 34 D CA 1.500 55.489 54.000 -0.019 0.000 0.839 34 D CB -0.245 40.544 40.800 -0.018 0.000 0.948 34 D HN 0.753 nan 8.370 nan 0.000 0.460 35 E N 0.122 120.284 120.200 -0.064 0.000 2.046 35 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 35 E C 1.977 178.544 176.600 -0.056 0.000 0.982 35 E CA 0.555 56.916 56.400 -0.065 0.000 0.800 35 E CB 0.101 29.745 29.700 -0.093 0.000 0.756 35 E HN 0.235 nan 8.360 nan 0.000 0.449 36 L N -0.669 120.505 121.223 -0.082 0.000 2.556 36 L HA 0.303 4.642 4.340 -0.002 0.000 0.226 36 L C 1.220 178.117 176.870 0.045 0.000 1.089 36 L CA 0.244 55.064 54.840 -0.034 0.000 0.864 36 L CB 0.611 42.612 42.059 -0.097 0.000 1.067 36 L HN 0.377 nan 8.230 nan 0.000 0.477 37 G N 1.604 110.439 108.800 0.059 0.000 2.451 37 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.208 37 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.208 37 G C 0.484 175.459 174.900 0.124 0.000 1.248 37 G CA 0.104 45.253 45.100 0.082 0.000 0.989 37 G HN 0.389 nan 8.290 nan 0.000 0.559 38 E N -0.457 119.799 120.200 0.094 0.000 2.268 38 E HA 0.220 4.569 4.350 -0.002 0.000 0.195 38 E C 1.208 177.828 176.600 0.035 0.000 0.995 38 E CA 1.291 57.731 56.400 0.067 0.000 0.836 38 E CB 0.699 30.434 29.700 0.059 0.000 0.763 38 E HN 0.880 nan 8.360 nan 0.000 0.491 39 I N 0.351 120.945 120.570 0.041 0.000 2.644 39 I HA 0.394 4.563 4.170 -0.002 0.000 0.291 39 I C -1.792 174.363 176.117 0.064 0.000 1.180 39 I CA -1.305 59.953 61.300 -0.070 0.000 1.040 39 I CB 1.491 39.306 38.000 -0.308 0.000 1.255 39 I HN 0.081 nan 8.210 nan 0.000 0.422 40 F N 5.705 125.630 119.950 -0.041 0.000 2.601 40 F HA 0.599 5.125 4.527 -0.002 0.000 0.309 40 F C -1.347 174.497 175.800 0.073 0.000 1.089 40 F CA -0.951 57.055 58.000 0.010 0.000 0.940 40 F CB 1.165 40.202 39.000 0.062 0.000 1.273 40 F HN 0.315 nan 8.300 nan 0.000 0.450 41 K N 2.211 122.722 120.400 0.185 0.000 2.118 41 K HA 0.569 4.888 4.320 -0.002 0.000 0.267 41 K C -2.183 174.634 176.600 0.363 0.000 0.991 41 K CA -0.515 55.852 56.287 0.134 0.000 0.916 41 K CB 1.217 33.758 32.500 0.068 0.000 1.041 41 K HN 0.787 nan 8.250 nan 0.000 0.455 42 F N 2.313 122.362 119.950 0.165 0.000 2.573 42 F HA 0.296 4.822 4.527 -0.002 0.000 0.316 42 F C -1.152 174.739 175.800 0.151 0.000 1.148 42 F CA -0.480 57.673 58.000 0.256 0.000 0.940 42 F CB 1.827 41.097 39.000 0.450 0.000 1.214 42 F HN 0.546 nan 8.300 nan 0.000 0.448 43 E N 4.113 124.231 120.200 -0.137 0.000 2.222 43 E HA 0.778 5.127 4.350 -0.002 0.000 0.267 43 E C -1.278 175.290 176.600 -0.053 0.000 0.884 43 E CA -1.155 55.233 56.400 -0.021 0.000 0.764 43 E CB 2.145 31.815 29.700 -0.049 0.000 1.169 43 E HN 0.641 nan 8.360 nan 0.000 0.413 44 A N 3.386 126.270 122.820 0.107 0.000 2.413 44 A HA 0.667 4.986 4.320 -0.002 0.000 0.307 44 A C -2.615 175.020 177.584 0.085 0.000 1.087 44 A CA -1.919 50.195 52.037 0.127 0.000 0.750 44 A CB 0.914 20.055 19.000 0.234 0.000 1.296 44 A HN 0.348 nan 8.150 nan 0.000 0.423 45 P HA 0.192 nan 4.420 nan 0.000 0.258 45 P C 1.079 178.413 177.300 0.057 0.000 1.172 45 P CA 2.422 65.554 63.100 0.054 0.000 0.762 45 P CB 0.372 32.104 31.700 0.053 0.000 0.764 46 G N 2.601 111.427 108.800 0.043 0.000 2.225 46 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.254 46 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.254 46 G C 0.020 174.942 174.900 0.038 0.000 0.988 46 G CA 0.180 45.303 45.100 0.038 0.000 0.625 46 G HN 0.794 nan 8.290 nan 0.000 0.527 47 R N -1.558 118.973 120.500 0.052 0.000 2.680 47 R HA 0.810 5.149 4.340 -0.002 0.000 0.269 47 R C -1.624 174.720 176.300 0.073 0.000 1.026 47 R CA -0.499 55.633 56.100 0.053 0.000 0.889 47 R CB 2.329 32.661 30.300 0.054 0.000 1.241 47 R HN 1.024 nan 8.270 nan 0.000 0.463 48 V N 0.507 120.454 119.914 0.055 0.000 2.808 48 V HA 0.756 4.875 4.120 -0.002 0.000 0.308 48 V C -1.206 174.897 176.094 0.015 0.000 1.099 48 V CA 0.223 62.558 62.300 0.059 0.000 0.920 48 V CB 2.204 34.047 31.823 0.034 0.000 1.014 48 V HN 1.131 nan 8.190 nan 0.000 0.425 49 T N 4.112 118.670 114.554 0.006 0.000 2.864 49 T HA 0.744 5.093 4.350 -0.002 0.000 0.299 49 T C -0.961 173.600 174.700 -0.233 0.000 1.166 49 T CA -0.906 61.091 62.100 -0.172 0.000 1.007 49 T CB 2.161 70.832 68.868 -0.330 0.000 1.219 49 T HN 0.861 nan 8.240 nan 0.000 0.506 50 R N 1.301 121.567 120.500 -0.391 0.000 2.451 50 R HA 0.461 4.800 4.340 -0.002 0.000 0.307 50 R C -1.447 174.504 176.300 -0.582 0.000 0.965 50 R CA -0.625 55.245 56.100 -0.383 0.000 0.865 50 R CB 1.382 31.523 30.300 -0.265 0.000 1.174 50 R HN 0.609 nan 8.270 nan 0.000 0.455 51 Y N 3.437 123.345 120.300 -0.654 0.000 2.350 51 Y HA 0.305 4.854 4.550 -0.002 0.000 0.340 51 Y C 0.231 175.816 175.900 -0.525 0.000 1.006 51 Y CA -0.451 57.232 58.100 -0.695 0.000 1.166 51 Y CB 0.935 38.733 38.460 -1.104 0.000 1.168 51 Y HN 0.259 nan 8.280 nan 0.000 0.502 52 L N 2.511 123.590 121.223 -0.241 0.000 2.317 52 L HA 0.429 4.768 4.340 -0.002 0.000 0.281 52 L C 0.426 177.226 176.870 -0.118 0.000 1.024 52 L CA -0.234 54.494 54.840 -0.187 0.000 0.810 52 L CB 1.760 43.676 42.059 -0.238 0.000 1.240 52 L HN 0.665 nan 8.230 nan 0.000 0.427 53 S N -0.746 114.921 115.700 -0.054 0.000 2.679 53 S HA 0.066 4.535 4.470 -0.002 0.000 0.258 53 S C 0.298 174.902 174.600 0.007 0.000 1.068 53 S CA -0.367 57.823 58.200 -0.017 0.000 1.115 53 S CB 0.782 64.005 63.200 0.038 0.000 1.078 53 S HN 0.749 nan 8.310 nan 0.000 0.603 54 S N 1.297 117.002 115.700 0.009 0.000 2.578 54 S HA 0.402 4.871 4.470 -0.002 0.000 0.283 54 S C 0.745 175.369 174.600 0.039 0.000 1.195 54 S CA -0.567 57.656 58.200 0.038 0.000 1.050 54 S CB 1.474 64.700 63.200 0.043 0.000 1.012 54 S HN 0.129 nan 8.310 nan 0.000 0.511 55 Q N 1.884 121.730 119.800 0.076 0.000 2.135 55 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 55 Q C 2.134 178.170 176.000 0.061 0.000 0.981 55 Q CA 2.015 57.873 55.803 0.092 0.000 0.856 55 Q CB -0.219 28.583 28.738 0.107 0.000 0.902 55 Q HN 0.954 nan 8.270 nan 0.000 0.425 56 R N -0.448 120.080 120.500 0.047 0.000 2.081 56 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 56 R C 2.363 178.678 176.300 0.024 0.000 1.131 56 R CA 1.539 57.663 56.100 0.041 0.000 0.960 56 R CB -0.648 29.676 30.300 0.041 0.000 0.856 56 R HN 0.234 nan 8.270 nan 0.000 0.436 57 L N 0.251 121.479 121.223 0.008 0.000 2.179 57 L HA 0.043 4.382 4.340 -0.002 0.000 0.208 57 L C 2.475 179.288 176.870 -0.096 0.000 1.096 57 L CA 0.797 55.619 54.840 -0.029 0.000 0.779 57 L CB -0.248 41.791 42.059 -0.034 0.000 0.922 57 L HN 0.176 nan 8.230 nan 0.000 0.443 58 I N 0.550 121.068 120.570 -0.088 0.000 2.353 58 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 58 I C 3.134 179.144 176.117 -0.177 0.000 1.119 58 I CA 1.274 62.491 61.300 -0.139 0.000 1.417 58 I CB -0.477 37.472 38.000 -0.084 0.000 1.078 58 I HN 0.188 nan 8.210 nan 0.000 0.421 59 K N 0.708 121.044 120.400 -0.108 0.000 2.044 59 K HA -0.251 4.068 4.320 -0.002 0.000 0.210 59 K C 1.883 178.389 176.600 -0.156 0.000 1.049 59 K CA 2.039 58.239 56.287 -0.145 0.000 0.927 59 K CB -1.080 31.482 32.500 0.103 0.000 0.713 59 K HN 0.469 nan 8.250 nan 0.000 0.443 60 E N -0.599 119.559 120.200 -0.071 0.000 2.051 60 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 60 E C 2.453 179.009 176.600 -0.073 0.000 0.991 60 E CA 0.886 57.277 56.400 -0.014 0.000 0.799 60 E CB -0.191 29.526 29.700 0.029 0.000 0.748 60 E HN 0.608 nan 8.360 nan 0.000 0.449 61 A N 0.242 122.873 122.820 -0.315 0.000 2.019 61 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 61 A C 2.131 179.544 177.584 -0.286 0.000 1.164 61 A CA 0.830 52.470 52.037 -0.661 0.000 0.644 61 A CB -0.432 18.190 19.000 -0.630 0.000 0.805 61 A HN 0.351 nan 8.150 nan 0.000 0.449 62 C N 0.631 119.800 119.300 -0.220 0.000 2.576 62 C HA 0.076 4.535 4.460 -0.002 0.000 0.267 62 C C 0.827 175.776 174.990 -0.069 0.000 1.364 62 C CA -0.312 58.593 59.018 -0.188 0.000 1.723 62 C CB -1.495 25.937 27.740 -0.514 0.000 1.778 62 C HN 0.551 nan 8.230 nan 0.000 0.572 63 D N 1.396 121.819 120.400 0.039 0.000 2.402 63 D HA 0.023 4.662 4.640 -0.002 0.000 0.235 63 D C 0.950 177.315 176.300 0.109 0.000 1.226 63 D CA 0.224 54.284 54.000 0.100 0.000 0.918 63 D CB 0.308 41.194 40.800 0.143 0.000 1.043 63 D HN 0.479 nan 8.370 nan 0.000 0.506 64 E N 1.212 121.441 120.200 0.049 0.000 2.472 64 E HA -0.116 4.233 4.350 -0.002 0.000 0.200 64 E C 1.630 178.213 176.600 -0.028 0.000 1.046 64 E CA 0.395 56.800 56.400 0.008 0.000 0.871 64 E CB 0.163 29.856 29.700 -0.012 0.000 0.806 64 E HN 0.490 nan 8.360 nan 0.000 0.533 65 S N 0.151 115.836 115.700 -0.024 0.000 2.522 65 S HA 0.024 4.493 4.470 -0.002 0.000 0.227 65 S C 1.763 176.282 174.600 -0.135 0.000 0.986 65 S CA 0.225 58.391 58.200 -0.057 0.000 0.929 65 S CB 0.237 63.418 63.200 -0.032 0.000 0.769 65 S HN 0.150 nan 8.310 nan 0.000 0.529 66 R N -1.149 119.235 120.500 -0.194 0.000 2.342 66 R HA 0.432 4.771 4.340 -0.002 0.000 0.204 66 R C -0.920 174.894 176.300 -0.809 0.000 0.882 66 R CA 0.241 56.041 56.100 -0.501 0.000 1.041 66 R CB 0.596 30.564 30.300 -0.553 0.000 1.188 66 R HN 0.383 nan 8.270 nan 0.000 0.598 67 F N -0.012 119.833 119.950 -0.176 0.000 2.569 67 F HA 0.335 4.861 4.527 -0.002 0.000 0.312 67 F C -0.399 175.210 175.800 -0.319 0.000 1.109 67 F CA -1.304 56.533 58.000 -0.271 0.000 0.919 67 F CB 1.948 40.837 39.000 -0.184 0.000 1.211 67 F HN -0.238 nan 8.300 nan 0.000 0.446 68 D N 1.082 121.255 120.400 -0.378 0.000 2.467 68 D HA 0.264 4.903 4.640 -0.002 0.000 0.245 68 D C -0.975 175.236 176.300 -0.149 0.000 1.038 68 D CA -0.847 52.979 54.000 -0.290 0.000 1.038 68 D CB 1.640 42.264 40.800 -0.293 0.000 1.278 68 D HN 0.486 nan 8.370 nan 0.000 0.564 69 K N 1.382 121.738 120.400 -0.074 0.000 2.472 69 K HA 0.024 4.343 4.320 -0.002 0.000 0.280 69 K C -0.465 176.234 176.600 0.165 0.000 1.028 69 K CA -0.043 56.216 56.287 -0.047 0.000 1.045 69 K CB 0.137 32.489 32.500 -0.246 0.000 0.902 69 K HN 0.339 nan 8.250 nan 0.000 0.478 70 N N 3.874 122.661 118.700 0.146 0.000 2.487 70 N HA 0.217 4.956 4.740 -0.002 0.000 0.292 70 N C -1.133 174.191 175.510 -0.310 0.000 1.108 70 N CA -0.638 52.480 53.050 0.112 0.000 0.956 70 N CB 0.762 39.388 38.487 0.233 0.000 1.176 70 N HN 0.487 nan 8.380 nan 0.000 0.484 71 L N 2.654 123.439 121.223 -0.730 0.000 2.295 71 L HA 0.284 4.623 4.340 -0.002 0.000 0.288 71 L C 0.669 177.363 176.870 -0.292 0.000 1.079 71 L CA -0.698 53.779 54.840 -0.606 0.000 0.830 71 L CB 0.245 41.769 42.059 -0.893 0.000 1.200 71 L HN 0.647 nan 8.230 nan 0.000 0.438 72 S N 1.981 117.568 115.700 -0.188 0.000 2.587 72 S HA 0.039 4.508 4.470 -0.002 0.000 0.260 72 S C 1.033 175.529 174.600 -0.173 0.000 1.353 72 S CA -0.635 57.488 58.200 -0.129 0.000 0.995 72 S CB 1.079 64.232 63.200 -0.079 0.000 0.912 72 S HN 0.548 nan 8.310 nan 0.000 0.568 73 Q N 0.903 120.595 119.800 -0.180 0.000 2.133 73 Q HA -0.175 4.164 4.340 -0.002 0.000 0.208 73 Q C 2.598 178.356 176.000 -0.403 0.000 0.991 73 Q CA 2.200 57.770 55.803 -0.388 0.000 0.867 73 Q CB -1.464 27.116 28.738 -0.264 0.000 0.911 73 Q HN 0.930 nan 8.270 nan 0.000 0.417 74 A N 0.567 123.360 122.820 -0.044 0.000 1.902 74 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 74 A C 2.196 179.816 177.584 0.060 0.000 1.181 74 A CA 1.209 53.330 52.037 0.140 0.000 0.623 74 A CB -0.612 18.463 19.000 0.125 0.000 0.818 74 A HN 0.345 nan 8.150 nan 0.000 0.443 75 L N -1.135 120.062 121.223 -0.044 0.000 2.156 75 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 75 L C 2.483 179.257 176.870 -0.159 0.000 1.095 75 L CA 1.278 56.067 54.840 -0.085 0.000 0.770 75 L CB -0.582 41.416 42.059 -0.102 0.000 0.914 75 L HN 0.410 nan 8.230 nan 0.000 0.439 76 K N 0.138 120.407 120.400 -0.219 0.000 2.002 76 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 76 K C 2.067 178.599 176.600 -0.113 0.000 1.048 76 K CA 1.404 57.557 56.287 -0.224 0.000 0.930 76 K CB -0.256 32.053 32.500 -0.317 0.000 0.714 76 K HN 0.008 nan 8.250 nan 0.000 0.438 77 F N 0.941 120.887 119.950 -0.006 0.000 2.147 77 F HA -0.238 4.288 4.527 -0.002 0.000 0.301 77 F C 2.240 178.081 175.800 0.067 0.000 1.084 77 F CA 1.027 59.061 58.000 0.056 0.000 1.268 77 F CB -1.023 37.999 39.000 0.037 0.000 1.009 77 F HN -0.173 nan 8.300 nan 0.000 0.486 78 V N -0.572 119.358 119.914 0.027 0.000 2.951 78 V HA -0.130 3.989 4.120 -0.002 0.000 0.255 78 V C 2.388 178.082 176.094 -0.667 0.000 1.088 78 V CA 1.152 63.169 62.300 -0.471 0.000 1.109 78 V CB -0.636 30.950 31.823 -0.395 0.000 0.724 78 V HN 0.222 nan 8.190 nan 0.000 0.471 79 R N 0.455 120.761 120.500 -0.324 0.000 2.159 79 R HA -0.190 4.149 4.340 -0.002 0.000 0.237 79 R C 1.919 178.074 176.300 -0.241 0.000 1.131 79 R CA 1.619 57.544 56.100 -0.292 0.000 0.982 79 R CB -0.281 29.902 30.300 -0.194 0.000 0.868 79 R HN 0.505 nan 8.270 nan 0.000 0.453 80 D N 0.174 120.512 120.400 -0.104 0.000 2.133 80 D HA -0.226 4.413 4.640 -0.002 0.000 0.192 80 D C 1.575 177.955 176.300 0.133 0.000 1.001 80 D CA 1.895 55.945 54.000 0.083 0.000 0.844 80 D CB -0.271 40.701 40.800 0.288 0.000 0.944 80 D HN 0.463 nan 8.370 nan 0.000 0.447 81 F N -0.993 118.974 119.950 0.028 0.000 2.582 81 F HA 0.508 5.034 4.527 -0.002 0.000 0.290 81 F C 1.901 177.769 175.800 0.113 0.000 1.115 81 F CA 0.138 58.166 58.000 0.047 0.000 1.445 81 F CB -0.335 38.629 39.000 -0.060 0.000 1.126 81 F HN -0.085 nan 8.300 nan 0.000 0.574 82 A N 0.383 123.103 122.820 -0.167 0.000 2.390 82 A HA 0.626 4.945 4.320 -0.002 0.000 0.232 82 A C 1.783 179.082 177.584 -0.474 0.000 1.233 82 A CA 0.350 52.333 52.037 -0.089 0.000 0.907 82 A CB -1.150 17.781 19.000 -0.115 0.000 0.967 82 A HN 0.693 nan 8.150 nan 0.000 0.512 83 G N 1.542 109.799 108.800 -0.905 0.000 2.634 83 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.309 83 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.309 83 G C 0.309 174.829 174.900 -0.634 0.000 1.265 83 G CA 0.696 44.973 45.100 -1.372 0.000 0.998 83 G HN 0.969 nan 8.290 nan 0.000 0.551 84 D N 1.704 121.834 120.400 -0.450 0.000 2.722 84 D HA 0.461 5.100 4.640 -0.002 0.000 0.239 84 D C 1.014 177.346 176.300 0.053 0.000 1.249 84 D CA 0.756 54.708 54.000 -0.080 0.000 0.830 84 D CB -0.408 40.420 40.800 0.048 0.000 1.025 84 D HN 0.794 nan 8.370 nan 0.000 0.486 85 G N -0.038 108.781 108.800 0.031 0.000 2.616 85 G HA2 0.248 4.207 3.960 -0.002 0.000 0.268 85 G HA3 0.248 4.207 3.960 -0.002 0.000 0.268 85 G C 1.138 176.121 174.900 0.138 0.000 1.213 85 G CA -0.737 44.452 45.100 0.148 0.000 0.926 85 G HN 0.241 nan 8.290 nan 0.000 0.523 86 L N -0.882 120.450 121.223 0.180 0.000 2.081 86 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 86 L C 2.484 179.447 176.870 0.155 0.000 1.080 86 L CA 1.342 56.329 54.840 0.244 0.000 0.754 86 L CB -0.318 41.873 42.059 0.220 0.000 0.893 86 L HN 0.540 nan 8.230 nan 0.000 0.433 87 F N 0.436 120.343 119.950 -0.070 0.000 2.234 87 F HA -0.118 4.408 4.527 -0.002 0.000 0.296 87 F C 2.346 178.035 175.800 -0.185 0.000 1.089 87 F CA 1.517 59.436 58.000 -0.134 0.000 1.343 87 F CB 0.024 38.922 39.000 -0.170 0.000 1.040 87 F HN 0.038 nan 8.300 nan 0.000 0.498 88 T N -2.002 112.572 114.554 0.033 0.000 3.214 88 T HA 0.263 4.612 4.350 -0.002 0.000 0.264 88 T C 0.334 174.883 174.700 -0.251 0.000 1.012 88 T CA 0.070 62.088 62.100 -0.137 0.000 0.901 88 T CB -0.801 67.969 68.868 -0.165 0.000 1.070 88 T HN 0.132 nan 8.240 nan 0.000 0.561 89 S N 0.119 115.714 115.700 -0.174 0.000 2.578 89 S HA 0.653 5.122 4.470 -0.002 0.000 0.283 89 S C -0.586 173.860 174.600 -0.257 0.000 1.195 89 S CA -1.150 56.974 58.200 -0.126 0.000 1.050 89 S CB 0.649 63.906 63.200 0.095 0.000 1.012 89 S HN 0.487 nan 8.310 nan 0.000 0.511 90 W N 1.050 122.214 121.300 -0.226 0.000 2.184 90 W HA 0.326 4.985 4.660 -0.002 0.000 0.338 90 W C 1.695 177.980 176.519 -0.390 0.000 1.257 90 W CA -0.430 56.677 57.345 -0.396 0.000 1.243 90 W CB 0.041 29.065 29.460 -0.727 0.000 1.122 90 W HN 0.712 nan 8.180 nan 0.000 0.585 91 T N 0.701 115.148 114.554 -0.177 0.000 2.759 91 T HA -0.276 4.073 4.350 -0.002 0.000 0.269 91 T C 1.372 176.139 174.700 0.112 0.000 1.042 91 T CA 2.127 64.078 62.100 -0.249 0.000 1.140 91 T CB -0.408 68.263 68.868 -0.328 0.000 0.864 91 T HN 0.570 nan 8.240 nan 0.000 0.455 92 H N 0.720 119.904 119.070 0.190 0.000 2.555 92 H HA 0.309 4.864 4.556 -0.002 0.000 0.269 92 H C 0.592 176.025 175.328 0.174 0.000 0.988 92 H CA 0.039 56.186 56.048 0.166 0.000 1.178 92 H CB -0.507 29.312 29.762 0.096 0.000 1.373 92 H HN 0.318 nan 8.280 nan 0.000 0.588 93 E N 0.954 121.221 120.200 0.112 0.000 2.344 93 E HA 0.127 4.476 4.350 -0.002 0.000 0.270 93 E C 1.373 178.103 176.600 0.217 0.000 1.021 93 E CA 0.296 56.806 56.400 0.183 0.000 0.887 93 E CB 0.952 30.754 29.700 0.169 0.000 0.997 93 E HN 0.633 nan 8.360 nan 0.000 0.429 94 K N 3.427 123.934 120.400 0.178 0.000 2.113 94 K HA -0.265 4.054 4.320 -0.002 0.000 0.208 94 K C 1.448 178.131 176.600 0.139 0.000 1.047 94 K CA 2.356 58.732 56.287 0.150 0.000 0.928 94 K CB -0.945 31.623 32.500 0.113 0.000 0.716 94 K HN 0.557 nan 8.250 nan 0.000 0.446 95 N N -1.521 117.268 118.700 0.148 0.000 2.381 95 N HA -0.061 4.678 4.740 -0.002 0.000 0.182 95 N C 1.554 177.138 175.510 0.124 0.000 1.025 95 N CA 0.942 54.069 53.050 0.129 0.000 0.888 95 N CB -0.154 38.421 38.487 0.148 0.000 0.965 95 N HN 0.704 nan 8.380 nan 0.000 0.438 96 W N 2.478 123.825 121.300 0.078 0.000 2.322 96 W HA -0.200 4.459 4.660 -0.002 0.000 0.326 96 W C 2.345 178.927 176.519 0.106 0.000 1.224 96 W CA 1.493 58.879 57.345 0.068 0.000 1.257 96 W CB -0.457 29.012 29.460 0.016 0.000 1.174 96 W HN -0.190 nan 8.180 nan 0.000 0.460 97 K N 1.081 121.352 120.400 -0.215 0.000 2.103 97 K HA -0.230 4.089 4.320 -0.002 0.000 0.207 97 K C 2.111 178.527 176.600 -0.307 0.000 1.048 97 K CA 2.180 58.179 56.287 -0.480 0.000 0.930 97 K CB -0.706 31.779 32.500 -0.025 0.000 0.716 97 K HN 0.223 nan 8.250 nan 0.000 0.444 98 K N -0.563 119.758 120.400 -0.132 0.000 1.985 98 K HA -0.088 4.231 4.320 -0.002 0.000 0.210 98 K C 1.938 178.489 176.600 -0.082 0.000 1.047 98 K CA 1.432 57.681 56.287 -0.064 0.000 0.932 98 K CB -0.369 32.134 32.500 0.005 0.000 0.716 98 K HN 0.161 nan 8.250 nan 0.000 0.439 99 A N 0.452 123.227 122.820 -0.075 0.000 1.978 99 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 99 A C 1.936 179.471 177.584 -0.081 0.000 1.170 99 A CA 2.060 54.082 52.037 -0.025 0.000 0.636 99 A CB -0.943 18.093 19.000 0.061 0.000 0.810 99 A HN 0.656 nan 8.150 nan 0.000 0.448 100 H N 0.608 119.458 119.070 -0.366 0.000 2.321 100 H HA -0.101 4.454 4.556 -0.002 0.000 0.300 100 H C 1.951 177.167 175.328 -0.187 0.000 1.087 100 H CA 2.179 58.003 56.048 -0.373 0.000 1.319 100 H CB -0.108 29.120 29.762 -0.890 0.000 1.379 100 H HN 0.426 nan 8.280 nan 0.000 0.501 101 N N 0.284 118.817 118.700 -0.277 0.000 2.142 101 N HA -0.111 4.628 4.740 -0.002 0.000 0.186 101 N C 2.156 177.581 175.510 -0.141 0.000 1.023 101 N CA 1.443 54.368 53.050 -0.209 0.000 0.852 101 N CB -0.224 38.207 38.487 -0.093 0.000 0.998 101 N HN 0.443 nan 8.380 nan 0.000 0.424 102 I N 0.616 121.134 120.570 -0.086 0.000 2.394 102 I HA -0.178 3.991 4.170 -0.002 0.000 0.251 102 I C 1.817 177.914 176.117 -0.033 0.000 1.136 102 I CA 0.899 62.184 61.300 -0.025 0.000 1.425 102 I CB 0.008 38.014 38.000 0.009 0.000 1.079 102 I HN 0.050 nan 8.210 nan 0.000 0.425 103 L N -0.946 120.244 121.223 -0.055 0.000 2.408 103 L HA -0.031 4.308 4.340 -0.002 0.000 0.215 103 L C 2.279 179.129 176.870 -0.032 0.000 1.081 103 L CA 0.095 54.913 54.840 -0.037 0.000 0.840 103 L CB -0.203 41.918 42.059 0.104 0.000 1.002 103 L HN 0.178 nan 8.230 nan 0.000 0.468 104 L N 1.510 122.681 121.223 -0.086 0.000 2.081 104 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 104 L C -0.530 176.321 176.870 -0.031 0.000 1.080 104 L CA 2.136 56.948 54.840 -0.047 0.000 0.754 104 L CB -1.188 40.703 42.059 -0.281 0.000 0.893 104 L HN 0.123 nan 8.230 nan 0.000 0.433 105 P HA -0.035 nan 4.420 nan 0.000 0.226 105 P C 1.438 178.564 177.300 -0.289 0.000 1.153 105 P CA 1.029 64.024 63.100 -0.175 0.000 0.777 105 P CB 0.006 31.598 31.700 -0.180 0.000 0.794 106 S N -1.590 113.842 115.700 -0.446 0.000 2.603 106 S HA 0.073 4.542 4.470 -0.002 0.000 0.229 106 S C 0.443 174.668 174.600 -0.625 0.000 0.972 106 S CA 0.709 58.538 58.200 -0.618 0.000 0.935 106 S CB -0.607 62.101 63.200 -0.820 0.000 0.769 106 S HN 0.084 nan 8.310 nan 0.000 0.536 110 Q N -1.066 118.640 119.800 -0.156 0.000 7.952 110 Q HA 0.283 4.622 4.340 -0.002 0.000 0.369 110 Q C 1.914 177.741 176.000 -0.289 0.000 0.944 110 Q CA 1.981 57.658 55.803 -0.210 0.000 0.540 110 Q CB -1.874 nan 28.738 nan 0.000 0.156 110 Q HN 2.355 nan 8.270 nan 0.000 0.899 111 A N 0.245 122.881 122.820 -0.307 0.000 1.968 111 A HA 0.217 4.536 4.320 -0.002 0.000 0.217 111 A C 2.208 179.346 177.584 -0.743 0.000 1.169 111 A CA 2.141 53.831 52.037 -0.578 0.000 0.638 111 A CB -0.284 18.424 19.000 -0.488 0.000 0.812 111 A HN 0.658 nan 8.150 nan 0.000 0.446 112 M N -0.009 119.418 119.600 -0.290 0.000 2.175 112 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 112 M C 1.817 177.996 176.300 -0.201 0.000 1.063 112 M CA 1.393 56.648 55.300 -0.074 0.000 1.119 112 M CB -1.089 31.537 32.600 0.044 0.000 1.377 112 M HN 0.402 nan 8.290 nan 0.000 0.415 113 K N -0.419 119.713 120.400 -0.447 0.000 2.097 113 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 113 K C 2.048 178.478 176.600 -0.284 0.000 1.049 113 K CA 1.331 57.256 56.287 -0.604 0.000 0.933 113 K CB -0.470 31.630 32.500 -0.668 0.000 0.717 113 K HN 0.451 nan 8.250 nan 0.000 0.442 114 G N -0.084 108.519 108.800 -0.328 0.000 2.443 114 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 114 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 114 G C 0.943 175.767 174.900 -0.127 0.000 1.131 114 G CA 0.542 45.480 45.100 -0.269 0.000 0.775 114 G HN 0.205 nan 8.290 nan 0.000 0.547 115 Y N -0.589 119.710 120.300 -0.002 0.000 2.490 115 Y HA 0.130 4.679 4.550 -0.002 0.000 0.285 115 Y C 2.334 178.271 175.900 0.063 0.000 1.117 115 Y CA -0.338 57.781 58.100 0.032 0.000 1.262 115 Y CB -0.738 37.741 38.460 0.032 0.000 1.043 115 Y HN 0.349 nan 8.280 nan 0.000 0.553 116 H N 0.216 119.382 119.070 0.160 0.000 2.319 116 H HA -0.222 4.333 4.556 -0.001 0.000 0.297 116 H C 2.091 177.514 175.328 0.159 0.000 1.097 116 H CA 1.697 57.871 56.048 0.210 0.000 1.285 116 H CB 0.078 30.003 29.762 0.272 0.000 1.368 116 H HN 0.324 nan 8.280 nan 0.000 0.495 117 A N 0.718 123.622 122.820 0.140 0.000 1.930 117 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 117 A C 2.678 180.272 177.584 0.016 0.000 1.175 117 A CA 1.505 53.580 52.037 0.064 0.000 0.627 117 A CB -0.595 18.464 19.000 0.098 0.000 0.815 117 A HN 0.458 nan 8.150 nan 0.000 0.443 118 M N -1.235 118.399 119.600 0.058 0.000 2.254 118 M HA -0.031 4.448 4.480 -0.002 0.000 0.265 118 M C 2.276 178.594 176.300 0.031 0.000 1.066 118 M CA 1.091 56.426 55.300 0.059 0.000 1.123 118 M CB -0.323 32.338 32.600 0.101 0.000 1.388 118 M HN 0.409 nan 8.290 nan 0.000 0.425 119 M N -0.560 119.039 119.600 -0.003 0.000 2.086 119 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 119 M C 2.127 178.380 176.300 -0.079 0.000 1.067 119 M CA 1.365 56.637 55.300 -0.047 0.000 1.116 119 M CB -0.527 32.028 32.600 -0.075 0.000 1.348 119 M HN 0.124 nan 8.290 nan 0.000 0.407 120 V N 0.542 120.362 119.914 -0.157 0.000 2.407 120 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 120 V C 2.173 178.234 176.094 -0.056 0.000 1.055 120 V CA 1.992 64.212 62.300 -0.133 0.000 1.049 120 V CB -0.837 30.888 31.823 -0.164 0.000 0.662 120 V HN 0.516 nan 8.190 nan 0.000 0.455 121 D N 0.576 120.962 120.400 -0.023 0.000 2.103 121 D HA -0.202 4.437 4.640 -0.002 0.000 0.190 121 D C 2.047 178.359 176.300 0.020 0.000 0.997 121 D CA 1.805 55.809 54.000 0.006 0.000 0.833 121 D CB -0.047 40.772 40.800 0.031 0.000 0.961 121 D HN 0.315 nan 8.370 nan 0.000 0.447 122 I N 1.254 121.856 120.570 0.053 0.000 2.315 122 I HA -0.155 4.014 4.170 -0.002 0.000 0.248 122 I C 2.700 178.845 176.117 0.047 0.000 1.117 122 I CA 0.892 62.264 61.300 0.120 0.000 1.404 122 I CB -1.676 36.428 38.000 0.173 0.000 1.071 122 I HN -0.009 nan 8.210 nan 0.000 0.419 123 A N 0.796 123.608 122.820 -0.014 0.000 1.930 123 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 123 A C 2.552 180.043 177.584 -0.155 0.000 1.175 123 A CA 1.493 53.486 52.037 -0.073 0.000 0.627 123 A CB -0.902 18.064 19.000 -0.057 0.000 0.815 123 A HN 0.237 nan 8.150 nan 0.000 0.443 124 V N 0.073 119.908 119.914 -0.131 0.000 2.407 124 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 124 V C 2.613 178.560 176.094 -0.245 0.000 1.055 124 V CA 2.189 64.389 62.300 -0.167 0.000 1.049 124 V CB -0.856 30.902 31.823 -0.108 0.000 0.662 124 V HN 0.633 nan 8.190 nan 0.000 0.455 125 Q N -0.853 118.792 119.800 -0.259 0.000 2.124 125 Q HA -0.227 4.112 4.340 -0.002 0.000 0.202 125 Q C 2.272 177.720 176.000 -0.919 0.000 0.977 125 Q CA 1.712 57.254 55.803 -0.436 0.000 0.850 125 Q CB -0.280 28.305 28.738 -0.255 0.000 0.901 125 Q HN 0.547 nan 8.270 nan 0.000 0.429 126 L N 0.191 120.835 121.223 -0.965 0.000 1.994 126 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 126 L C 2.161 178.496 176.870 -0.892 0.000 1.071 126 L CA 1.518 55.677 54.840 -1.135 0.000 0.745 126 L CB -0.616 41.035 42.059 -0.680 0.000 0.892 126 L HN -0.028 nan 8.230 nan 0.000 0.431 127 V N -0.309 119.294 119.914 -0.518 0.000 2.252 127 V HA -0.386 3.733 4.120 -0.002 0.000 0.249 127 V C 2.597 178.634 176.094 -0.095 0.000 1.056 127 V CA 2.271 64.461 62.300 -0.184 0.000 1.022 127 V CB -0.894 30.828 31.823 -0.167 0.000 0.641 127 V HN 0.573 nan 8.190 nan 0.000 0.445 128 Q N -0.252 119.419 119.800 -0.216 0.000 2.096 128 Q HA -0.287 4.052 4.340 -0.002 0.000 0.204 128 Q C 2.408 178.334 176.000 -0.123 0.000 0.982 128 Q CA 2.131 57.844 55.803 -0.149 0.000 0.850 128 Q CB -0.301 28.331 28.738 -0.176 0.000 0.901 128 Q HN 0.633 nan 8.270 nan 0.000 0.422 129 K N -0.156 120.085 120.400 -0.264 0.000 2.044 129 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 129 K C 1.590 178.250 176.600 0.099 0.000 1.049 129 K CA 1.676 57.873 56.287 -0.150 0.000 0.927 129 K CB -0.076 32.260 32.500 -0.273 0.000 0.713 129 K HN 0.247 nan 8.250 nan 0.000 0.443 130 W N 1.658 122.877 121.300 -0.136 0.000 2.418 130 W HA -0.012 4.647 4.660 -0.002 0.000 0.292 130 W C 1.941 178.460 176.519 0.000 0.000 1.213 130 W CA 0.294 57.526 57.345 -0.188 0.000 1.283 130 W CB -0.607 28.510 29.460 -0.572 0.000 1.119 130 W HN 0.184 nan 8.180 nan 0.000 0.542 131 E N 0.204 120.637 120.200 0.388 0.000 2.204 131 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 131 E C 1.786 178.461 176.600 0.126 0.000 0.990 131 E CA 1.030 57.601 56.400 0.285 0.000 0.821 131 E CB -0.286 29.502 29.700 0.147 0.000 0.750 131 E HN 0.377 nan 8.360 nan 0.000 0.477 132 R N 0.079 120.626 120.500 0.079 0.000 2.317 132 R HA 0.198 4.537 4.340 -0.002 0.000 0.208 132 R C 0.646 176.956 176.300 0.015 0.000 0.914 132 R CA -0.181 55.936 56.100 0.028 0.000 1.060 132 R CB 0.219 30.518 30.300 -0.001 0.000 1.015 132 R HN 0.030 nan 8.270 nan 0.000 0.498 133 L N 2.036 123.271 121.223 0.020 0.000 2.456 133 L HA 0.046 4.385 4.340 -0.002 0.000 0.272 133 L C 0.432 177.283 176.870 -0.032 0.000 1.189 133 L CA -0.116 54.707 54.840 -0.029 0.000 0.846 133 L CB 0.257 42.268 42.059 -0.080 0.000 1.111 133 L HN 0.163 nan 8.230 nan 0.000 0.475 134 N N 1.409 120.083 118.700 -0.043 0.000 2.381 134 N HA 0.101 4.840 4.740 -0.002 0.000 0.254 134 N C 0.791 176.271 175.510 -0.050 0.000 1.264 134 N CA 0.155 53.182 53.050 -0.037 0.000 0.942 134 N CB 1.020 39.487 38.487 -0.033 0.000 1.190 134 N HN 0.720 nan 8.380 nan 0.000 0.495 135 A N 0.397 123.193 122.820 -0.040 0.000 2.019 135 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 135 A C 1.707 179.256 177.584 -0.057 0.000 1.164 135 A CA 2.186 54.195 52.037 -0.048 0.000 0.644 135 A CB -1.188 17.793 19.000 -0.032 0.000 0.805 135 A HN 0.846 nan 8.150 nan 0.000 0.449 136 D N -0.292 120.080 120.400 -0.046 0.000 2.349 136 D HA 0.257 4.896 4.640 -0.002 0.000 0.224 136 D C 0.711 176.986 176.300 -0.042 0.000 1.029 136 D CA 0.703 54.681 54.000 -0.037 0.000 0.879 136 D CB -0.154 40.633 40.800 -0.021 0.000 0.906 136 D HN 0.755 nan 8.370 nan 0.000 0.528 137 E N -0.399 119.751 120.200 -0.084 0.000 2.243 137 E HA 0.569 4.918 4.350 -0.002 0.000 0.260 137 E C -0.043 176.455 176.600 -0.169 0.000 0.985 137 E CA -0.768 55.549 56.400 -0.138 0.000 0.858 137 E CB 1.555 31.156 29.700 -0.164 0.000 1.210 137 E HN 0.697 nan 8.360 nan 0.000 0.411 138 H N -1.094 117.852 119.070 -0.207 0.000 2.966 138 H HA 0.518 5.073 4.556 -0.002 0.000 0.330 138 H C -1.069 174.091 175.328 -0.280 0.000 1.292 138 H CA -0.963 54.907 56.048 -0.298 0.000 1.127 138 H CB 0.593 30.198 29.762 -0.262 0.000 1.863 138 H HN 0.317 nan 8.280 nan 0.000 0.543 139 I N 1.053 121.493 120.570 -0.218 0.000 2.412 139 I HA 0.138 4.307 4.170 -0.002 0.000 0.296 139 I C -0.007 176.027 176.117 -0.138 0.000 0.987 139 I CA -0.477 60.616 61.300 -0.344 0.000 1.180 139 I CB 1.815 39.339 38.000 -0.792 0.000 1.340 139 I HN 0.438 nan 8.210 nan 0.000 0.455 140 E N 4.966 125.115 120.200 -0.086 0.000 2.001 140 E HA 0.142 4.491 4.350 -0.002 0.000 0.279 140 E C 0.582 177.129 176.600 -0.088 0.000 1.045 140 E CA -0.270 56.092 56.400 -0.064 0.000 0.833 140 E CB 1.478 31.176 29.700 -0.003 0.000 1.077 140 E HN 0.456 nan 8.360 nan 0.000 0.397 141 V N 5.637 125.411 119.914 -0.233 0.000 2.244 141 V HA -0.162 3.957 4.120 -0.002 0.000 0.244 141 V C -0.904 175.196 176.094 0.011 0.000 1.042 141 V CA 1.592 63.792 62.300 -0.167 0.000 1.006 141 V CB -1.073 30.478 31.823 -0.452 0.000 0.641 141 V HN 0.601 nan 8.190 nan 0.000 0.446 142 P HA -0.131 nan 4.420 nan 0.000 0.220 142 P C 1.266 178.587 177.300 0.035 0.000 1.148 142 P CA 1.313 64.421 63.100 0.014 0.000 0.803 142 P CB 0.109 31.786 31.700 -0.039 0.000 0.782 143 E N -0.148 120.069 120.200 0.029 0.000 2.072 143 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 143 E C 1.788 178.424 176.600 0.059 0.000 0.982 143 E CA 1.123 57.543 56.400 0.034 0.000 0.803 143 E CB -0.672 29.043 29.700 0.025 0.000 0.755 143 E HN 0.184 nan 8.360 nan 0.000 0.453 144 D N -0.686 119.799 120.400 0.141 0.000 2.194 144 D HA -0.057 4.582 4.640 -0.002 0.000 0.204 144 D C 1.643 178.061 176.300 0.195 0.000 0.964 144 D CA 0.630 54.781 54.000 0.251 0.000 0.846 144 D CB 0.051 41.162 40.800 0.519 0.000 0.962 144 D HN 0.107 nan 8.370 nan 0.000 0.490 145 M N 0.214 119.917 119.600 0.171 0.000 2.175 145 M HA -0.070 4.409 4.480 -0.002 0.000 0.264 145 M C 2.079 178.435 176.300 0.093 0.000 1.063 145 M CA 1.057 56.443 55.300 0.143 0.000 1.119 145 M CB -1.248 31.436 32.600 0.140 0.000 1.377 145 M HN -0.092 nan 8.290 nan 0.000 0.415 146 T N 0.255 114.847 114.554 0.064 0.000 2.821 146 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 146 T C 2.017 176.659 174.700 -0.097 0.000 1.046 146 T CA 1.008 63.140 62.100 0.053 0.000 1.139 146 T CB -0.054 68.853 68.868 0.064 0.000 0.871 146 T HN 0.360 nan 8.240 nan 0.000 0.454 147 R N 0.326 120.701 120.500 -0.207 0.000 2.073 147 R HA -0.010 4.329 4.340 -0.002 0.000 0.234 147 R C 2.469 178.460 176.300 -0.515 0.000 1.134 147 R CA 1.200 56.992 56.100 -0.514 0.000 0.952 147 R CB -0.656 29.065 30.300 -0.964 0.000 0.850 147 R HN 0.309 nan 8.270 nan 0.000 0.433 148 L N 0.833 121.908 121.223 -0.248 0.000 1.994 148 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 148 L C 2.521 179.430 176.870 0.065 0.000 1.071 148 L CA 2.266 57.134 54.840 0.046 0.000 0.745 148 L CB -0.510 41.670 42.059 0.202 0.000 0.892 148 L HN 0.312 nan 8.230 nan 0.000 0.431 149 T N -2.492 112.114 114.554 0.087 0.000 2.857 149 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 149 T C 1.841 176.629 174.700 0.146 0.000 1.048 149 T CA 1.089 63.296 62.100 0.178 0.000 1.139 149 T CB -0.641 68.375 68.868 0.247 0.000 0.874 149 T HN 0.290 nan 8.240 nan 0.000 0.455 150 L N 1.988 123.165 121.223 -0.077 0.000 1.976 150 L HA -0.018 4.321 4.340 -0.002 0.000 0.209 150 L C 1.966 178.779 176.870 -0.096 0.000 1.071 150 L CA 2.103 56.716 54.840 -0.378 0.000 0.746 150 L CB -0.870 40.682 42.059 -0.845 0.000 0.890 150 L HN 0.069 nan 8.230 nan 0.000 0.432 151 D N -1.104 119.277 120.400 -0.033 0.000 2.182 151 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 151 D C 2.089 178.517 176.300 0.215 0.000 0.986 151 D CA 1.692 55.792 54.000 0.166 0.000 0.847 151 D CB -0.245 40.613 40.800 0.096 0.000 0.942 151 D HN 0.403 nan 8.370 nan 0.000 0.467 152 T N 0.296 114.964 114.554 0.190 0.000 2.777 152 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 152 T C 1.908 176.803 174.700 0.325 0.000 1.040 152 T CA 0.464 62.701 62.100 0.227 0.000 1.141 152 T CB -0.155 68.836 68.868 0.204 0.000 0.868 152 T HN 0.083 nan 8.240 nan 0.000 0.444 153 I N 1.524 122.308 120.570 0.357 0.000 2.286 153 I HA 0.092 4.261 4.170 -0.002 0.000 0.245 153 I C 2.493 178.855 176.117 0.408 0.000 1.104 153 I CA 1.118 62.624 61.300 0.345 0.000 1.397 153 I CB -0.950 37.242 38.000 0.320 0.000 1.072 153 I HN 0.231 nan 8.210 nan 0.000 0.417 154 G N 0.555 109.650 108.800 0.492 0.000 2.440 154 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 154 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 154 G C 1.614 176.707 174.900 0.322 0.000 1.154 154 G CA 1.243 46.659 45.100 0.527 0.000 0.767 154 G HN 0.417 nan 8.290 nan 0.000 0.552 155 L N 0.407 121.764 121.223 0.224 0.000 2.023 155 L HA 0.076 4.415 4.340 -0.002 0.000 0.205 155 L C 2.863 179.798 176.870 0.108 0.000 1.073 155 L CA 1.536 56.458 54.840 0.136 0.000 0.745 155 L CB -0.851 41.274 42.059 0.110 0.000 0.900 155 L HN 0.261 nan 8.230 nan 0.000 0.435 156 C N -0.045 119.317 119.300 0.104 0.000 2.425 156 C HA -0.011 4.448 4.460 -0.002 0.000 0.277 156 C C 2.680 177.554 174.990 -0.194 0.000 1.280 156 C CA 0.686 59.706 59.018 0.003 0.000 1.744 156 C CB -1.857 25.873 27.740 -0.017 0.000 1.989 156 C HN 0.754 nan 8.230 nan 0.000 0.491 157 G N -1.430 107.191 108.800 -0.297 0.000 2.453 157 G HA2 0.047 4.006 3.960 -0.002 0.000 0.215 157 G HA3 0.047 4.006 3.960 -0.002 0.000 0.215 157 G C 0.955 175.236 174.900 -1.031 0.000 1.147 157 G CA 0.680 45.227 45.100 -0.921 0.000 0.802 157 G HN 0.534 nan 8.290 nan 0.000 0.535 158 F N -1.506 118.447 119.950 0.005 0.000 2.974 158 F HA 0.307 4.833 4.527 -0.001 0.000 0.357 158 F C 0.767 176.586 175.800 0.032 0.000 1.114 158 F CA -0.918 57.087 58.000 0.008 0.000 1.099 158 F CB -0.184 38.811 39.000 -0.009 0.000 1.205 158 F HN 0.042 nan 8.300 nan 0.000 0.535 159 N N 1.149 119.934 118.700 0.142 0.000 2.701 159 N HA -0.319 4.420 4.740 -0.002 0.000 0.250 159 N C -0.907 174.664 175.510 0.101 0.000 1.046 159 N CA 0.527 53.636 53.050 0.098 0.000 0.733 159 N CB -1.387 37.139 38.487 0.063 0.000 0.973 159 N HN 0.503 nan 8.380 nan 0.000 0.541 160 Y N 0.165 120.437 120.300 -0.047 0.000 2.377 160 Y HA 0.524 5.073 4.550 -0.002 0.000 0.339 160 Y C 0.187 175.927 175.900 -0.267 0.000 1.011 160 Y CA -1.020 56.959 58.100 -0.201 0.000 1.093 160 Y CB 0.972 39.218 38.460 -0.356 0.000 1.201 160 Y HN 0.017 nan 8.280 nan 0.000 0.455 161 R N 6.039 126.086 120.500 -0.755 0.000 2.204 161 R HA 0.182 4.521 4.340 -0.002 0.000 0.341 161 R C -0.042 175.912 176.300 -0.577 0.000 1.035 161 R CA -0.270 55.542 56.100 -0.481 0.000 0.887 161 R CB 0.295 30.428 30.300 -0.279 0.000 1.114 161 R HN 0.762 nan 8.270 nan 0.000 0.473 162 F N 1.349 121.234 119.950 -0.109 0.000 2.365 162 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 162 F C 0.872 176.721 175.800 0.081 0.000 1.090 162 F CA 0.452 58.445 58.000 -0.012 0.000 1.408 162 F CB -0.054 38.798 39.000 -0.246 0.000 1.060 162 F HN 0.534 nan 8.300 nan 0.000 0.534 163 N N 0.179 119.006 118.700 0.212 0.000 2.725 163 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 163 N C 1.091 176.806 175.510 0.341 0.000 1.031 163 N CA 0.821 54.051 53.050 0.299 0.000 0.720 163 N CB -1.310 37.274 38.487 0.162 0.000 0.930 163 N HN 0.177 nan 8.380 nan 0.000 0.543 164 S N -0.817 114.986 115.700 0.171 0.000 2.399 164 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 164 S C 1.308 175.866 174.600 -0.070 0.000 1.022 164 S CA 0.692 58.889 58.200 -0.005 0.000 0.983 164 S CB -0.081 62.951 63.200 -0.280 0.000 0.803 164 S HN 0.434 nan 8.310 nan 0.000 0.480 165 F N -0.088 119.901 119.950 0.066 0.000 2.802 165 F HA 0.145 4.671 4.527 -0.002 0.000 0.300 165 F C 0.916 176.577 175.800 -0.232 0.000 1.168 165 F CA 0.057 57.997 58.000 -0.100 0.000 1.433 165 F CB -0.505 38.380 39.000 -0.192 0.000 1.115 165 F HN 0.240 nan 8.300 nan 0.000 0.582 166 Y N -0.193 120.212 120.300 0.175 0.000 2.470 166 Y HA 0.256 4.805 4.550 -0.002 0.000 0.284 166 Y C 0.332 176.279 175.900 0.078 0.000 1.188 166 Y CA -0.201 57.965 58.100 0.111 0.000 1.269 166 Y CB -0.116 38.394 38.460 0.083 0.000 1.094 166 Y HN -0.204 nan 8.280 nan 0.000 0.518 167 R N 0.157 120.748 120.500 0.152 0.000 2.686 167 R HA 0.208 4.547 4.340 -0.002 0.000 0.283 167 R C -0.338 176.001 176.300 0.065 0.000 0.978 167 R CA -0.505 55.652 56.100 0.095 0.000 0.897 167 R CB 1.111 31.458 30.300 0.078 0.000 1.192 167 R HN 0.045 nan 8.270 nan 0.000 0.457 168 D N 0.857 121.285 120.400 0.046 0.000 2.369 168 D HA -0.000 4.639 4.640 -0.002 0.000 0.211 168 D C -0.116 176.197 176.300 0.022 0.000 1.077 168 D CA 0.067 54.088 54.000 0.035 0.000 0.842 168 D CB 0.576 41.390 40.800 0.023 0.000 0.947 168 D HN 0.351 nan 8.370 nan 0.000 0.509 169 Q N 0.949 120.761 119.800 0.019 0.000 2.195 169 Q HA 0.448 4.787 4.340 -0.002 0.000 0.250 169 Q C -2.356 173.652 176.000 0.014 0.000 0.988 169 Q CA -1.942 53.868 55.803 0.011 0.000 0.911 169 Q CB 1.705 30.444 28.738 0.002 0.000 1.258 169 Q HN 0.042 nan 8.270 nan 0.000 0.475 170 P HA -0.074 nan 4.420 nan 0.000 0.272 170 P C -0.858 176.471 177.300 0.048 0.000 1.223 170 P CA -0.048 63.066 63.100 0.024 0.000 0.784 170 P CB 0.545 32.257 31.700 0.019 0.000 0.923 171 H N 3.499 122.550 119.070 -0.031 0.000 3.038 171 H HA -0.021 4.534 4.556 -0.002 0.000 0.338 171 H C -1.283 174.061 175.328 0.026 0.000 1.041 171 H CA -0.545 55.503 56.048 0.001 0.000 1.394 171 H CB 0.444 30.177 29.762 -0.048 0.000 1.357 171 H HN 0.212 nan 8.280 nan 0.000 0.600 172 P HA -0.200 nan 4.420 nan 0.000 0.217 172 P C 1.512 178.877 177.300 0.110 0.000 1.148 172 P CA 1.227 64.302 63.100 -0.041 0.000 0.828 172 P CB -0.239 31.395 31.700 -0.109 0.000 0.783 173 F N 0.138 120.224 119.950 0.226 0.000 2.134 173 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 173 F C 1.998 177.792 175.800 -0.010 0.000 1.097 173 F CA 1.233 59.303 58.000 0.116 0.000 1.264 173 F CB -0.377 38.671 39.000 0.080 0.000 1.001 173 F HN -0.264 nan 8.300 nan 0.000 0.479 174 I N 0.356 121.078 120.570 0.253 0.000 2.179 174 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 174 I C 2.347 178.461 176.117 -0.004 0.000 1.088 174 I CA 1.825 63.197 61.300 0.119 0.000 1.357 174 I CB -1.878 36.175 38.000 0.088 0.000 1.051 174 I HN 0.172 nan 8.210 nan 0.000 0.409 175 T N 1.306 115.852 114.554 -0.014 0.000 2.665 175 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 175 T C 2.115 176.752 174.700 -0.104 0.000 1.035 175 T CA 2.049 64.121 62.100 -0.048 0.000 1.151 175 T CB -0.339 68.507 68.868 -0.038 0.000 0.862 175 T HN 0.373 nan 8.240 nan 0.000 0.438 176 S N 1.740 117.337 115.700 -0.172 0.000 2.351 176 S HA -0.143 4.326 4.470 -0.002 0.000 0.220 176 S C 2.000 176.416 174.600 -0.308 0.000 1.035 176 S CA 1.361 59.401 58.200 -0.266 0.000 1.031 176 S CB -0.643 62.335 63.200 -0.370 0.000 0.928 176 S HN 0.382 nan 8.310 nan 0.000 0.433 177 M N 1.477 120.864 119.600 -0.356 0.000 2.204 177 M HA -0.214 4.265 4.480 -0.002 0.000 0.255 177 M C 2.041 178.269 176.300 -0.119 0.000 1.073 177 M CA 2.010 57.155 55.300 -0.257 0.000 1.084 177 M CB -0.632 31.904 32.600 -0.107 0.000 1.289 177 M HN 0.252 nan 8.290 nan 0.000 0.419 178 V N -0.502 119.373 119.914 -0.065 0.000 2.427 178 V HA -0.246 3.873 4.120 -0.002 0.000 0.248 178 V C 2.318 178.396 176.094 -0.025 0.000 1.051 178 V CA 2.081 64.367 62.300 -0.024 0.000 1.048 178 V CB -0.973 30.843 31.823 -0.010 0.000 0.666 178 V HN 0.502 nan 8.190 nan 0.000 0.456 179 R N 0.098 120.566 120.500 -0.052 0.000 2.090 179 R HA -0.013 4.326 4.340 -0.002 0.000 0.228 179 R C 2.317 178.630 176.300 0.022 0.000 1.110 179 R CA 1.292 57.376 56.100 -0.026 0.000 0.973 179 R CB -0.398 29.874 30.300 -0.047 0.000 0.869 179 R HN 0.497 nan 8.270 nan 0.000 0.440 180 A N 0.525 123.312 122.820 -0.055 0.000 1.930 180 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 180 A C 2.052 179.793 177.584 0.262 0.000 1.175 180 A CA 0.954 53.000 52.037 0.014 0.000 0.627 180 A CB -0.405 18.223 19.000 -0.620 0.000 0.815 180 A HN 0.286 nan 8.150 nan 0.000 0.443 181 L N -0.858 120.444 121.223 0.132 0.000 2.093 181 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 181 L C 2.337 179.273 176.870 0.110 0.000 1.085 181 L CA 1.776 56.710 54.840 0.158 0.000 0.755 181 L CB -0.508 41.604 42.059 0.089 0.000 0.904 181 L HN 0.462 nan 8.230 nan 0.000 0.435 182 D N 0.010 120.449 120.400 0.065 0.000 2.117 182 D HA -0.206 4.433 4.640 -0.002 0.000 0.197 182 D C 2.233 178.534 176.300 0.002 0.000 0.987 182 D CA 1.581 55.597 54.000 0.026 0.000 0.829 182 D CB 0.290 41.094 40.800 0.008 0.000 0.961 182 D HN 0.322 nan 8.370 nan 0.000 0.460 183 E N 0.173 120.386 120.200 0.023 0.000 2.107 183 E HA 0.044 4.393 4.350 -0.002 0.000 0.191 183 E C 2.089 178.531 176.600 -0.264 0.000 0.982 183 E CA 1.269 57.608 56.400 -0.103 0.000 0.809 183 E CB -1.121 28.565 29.700 -0.024 0.000 0.756 183 E HN 0.426 nan 8.360 nan 0.000 0.459 184 A N 0.131 122.901 122.820 -0.084 0.000 1.933 184 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 184 A C 2.446 180.006 177.584 -0.040 0.000 1.175 184 A CA 2.098 54.093 52.037 -0.071 0.000 0.628 184 A CB -0.395 18.768 19.000 0.271 0.000 0.814 184 A HN 0.560 nan 8.150 nan 0.000 0.444 185 M N -0.700 118.903 119.600 0.004 0.000 2.123 185 M HA -0.142 4.337 4.480 -0.002 0.000 0.263 185 M C 1.846 178.125 176.300 -0.036 0.000 1.069 185 M CA 2.037 57.347 55.300 0.017 0.000 1.133 185 M CB -0.300 32.315 32.600 0.025 0.000 1.356 185 M HN 0.457 nan 8.290 nan 0.000 0.415 186 N N 0.749 119.401 118.700 -0.080 0.000 2.061 186 N HA -0.204 4.535 4.740 -0.002 0.000 0.193 186 N C 1.507 176.925 175.510 -0.153 0.000 1.030 186 N CA 1.542 54.532 53.050 -0.101 0.000 0.856 186 N CB -0.232 38.190 38.487 -0.108 0.000 1.023 186 N HN 0.281 nan 8.380 nan 0.000 0.424 187 K N 0.331 120.549 120.400 -0.303 0.000 2.228 187 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 187 K C 1.660 178.129 176.600 -0.218 0.000 1.045 187 K CA 0.792 56.799 56.287 -0.466 0.000 0.931 187 K CB -0.144 31.679 32.500 -1.130 0.000 0.727 187 K HN 0.211 nan 8.250 nan 0.000 0.458 188 L N 0.363 121.561 121.223 -0.042 0.000 2.046 188 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 188 L C 2.146 179.074 176.870 0.098 0.000 1.077 188 L CA 1.361 56.284 54.840 0.139 0.000 0.747 188 L CB -0.368 41.782 42.059 0.151 0.000 0.896 188 L HN 0.311 nan 8.230 nan 0.000 0.432 189 Q N -0.019 119.806 119.800 0.043 0.000 2.373 189 Q HA 0.026 4.365 4.340 -0.002 0.000 0.206 189 Q C 0.220 176.239 176.000 0.032 0.000 0.942 189 Q CA 0.297 56.131 55.803 0.052 0.000 0.953 189 Q CB -0.169 28.592 28.738 0.038 0.000 1.022 189 Q HN 0.263 nan 8.270 nan 0.000 0.502 190 R N 0.508 121.018 120.500 0.016 0.000 2.210 190 R HA 0.445 4.784 4.340 -0.002 0.000 0.338 190 R C 0.564 176.886 176.300 0.037 0.000 1.062 190 R CA 0.340 56.442 56.100 0.003 0.000 0.902 190 R CB 0.919 31.193 30.300 -0.044 0.000 1.050 190 R HN 0.368 nan 8.270 nan 0.000 0.461 191 A N 3.731 126.571 122.820 0.034 0.000 1.835 191 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 191 A C 1.316 178.922 177.584 0.037 0.000 1.199 191 A CA 1.873 53.935 52.037 0.042 0.000 0.615 191 A CB -0.861 18.158 19.000 0.032 0.000 0.838 191 A HN 0.808 nan 8.150 nan 0.000 0.444 205 F N 1.770 121.678 119.950 -0.070 0.000 2.293 205 F HA -0.018 4.508 4.527 -0.002 0.000 0.300 205 F C 1.772 177.533 175.800 -0.066 0.000 1.086 205 F CA 1.624 59.578 58.000 -0.076 0.000 1.375 205 F CB 0.425 39.397 39.000 -0.047 0.000 1.045 205 F HN 0.143 nan 8.300 nan 0.000 0.516 206 Q N -0.056 119.758 119.800 0.023 0.000 2.062 206 Q HA -0.170 4.169 4.340 -0.002 0.000 0.196 206 Q C 2.216 178.153 176.000 -0.104 0.000 0.967 206 Q CA 1.388 57.167 55.803 -0.040 0.000 0.832 206 Q CB -0.787 27.963 28.738 0.020 0.000 0.899 206 Q HN 0.528 nan 8.270 nan 0.000 0.442 207 E N 0.814 120.965 120.200 -0.082 0.000 2.085 207 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 207 E C 1.146 177.646 176.600 -0.167 0.000 0.994 207 E CA 1.284 57.625 56.400 -0.098 0.000 0.801 207 E CB 0.213 29.875 29.700 -0.065 0.000 0.743 207 E HN 0.251 nan 8.360 nan 0.000 0.453 208 D N 0.083 120.343 120.400 -0.232 0.000 2.149 208 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 208 D C 2.069 178.089 176.300 -0.467 0.000 0.972 208 D CA 0.786 54.580 54.000 -0.343 0.000 0.835 208 D CB -0.109 40.466 40.800 -0.375 0.000 0.966 208 D HN 0.298 nan 8.370 nan 0.000 0.476 209 I N 0.789 121.049 120.570 -0.517 0.000 2.179 209 I HA -0.252 3.917 4.170 -0.002 0.000 0.242 209 I C 2.212 178.181 176.117 -0.247 0.000 1.088 209 I CA 0.991 62.014 61.300 -0.461 0.000 1.357 209 I CB -0.012 37.766 38.000 -0.370 0.000 1.051 209 I HN -0.177 nan 8.210 nan 0.000 0.409 210 K N 0.533 120.829 120.400 -0.174 0.000 2.074 210 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 210 K C 1.947 178.482 176.600 -0.108 0.000 1.048 210 K CA 1.139 57.364 56.287 -0.105 0.000 0.926 210 K CB -0.823 31.633 32.500 -0.074 0.000 0.713 210 K HN 0.140 nan 8.250 nan 0.000 0.444 211 V N 0.682 120.505 119.914 -0.152 0.000 2.407 211 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 211 V C 2.184 178.183 176.094 -0.159 0.000 1.055 211 V CA 1.650 63.867 62.300 -0.138 0.000 1.049 211 V CB -0.376 31.352 31.823 -0.159 0.000 0.662 211 V HN 0.316 nan 8.190 nan 0.000 0.455 212 M N -0.355 119.071 119.600 -0.289 0.000 2.059 212 M HA -0.167 4.312 4.480 -0.002 0.000 0.259 212 M C 2.249 178.550 176.300 0.001 0.000 1.072 212 M CA 1.902 57.023 55.300 -0.298 0.000 1.117 212 M CB -0.708 31.610 32.600 -0.469 0.000 1.320 212 M HN 0.379 nan 8.290 nan 0.000 0.408 213 N N 0.614 119.301 118.700 -0.021 0.000 2.091 213 N HA -0.211 4.528 4.740 -0.002 0.000 0.193 213 N C 1.197 176.718 175.510 0.018 0.000 1.021 213 N CA 1.856 54.916 53.050 0.016 0.000 0.862 213 N CB -0.548 37.938 38.487 -0.002 0.000 1.018 213 N HN 0.328 nan 8.380 nan 0.000 0.429 214 D N 1.189 121.593 120.400 0.006 0.000 2.133 214 D HA -0.162 4.477 4.640 -0.002 0.000 0.192 214 D C 2.059 178.384 176.300 0.042 0.000 1.001 214 D CA 0.588 54.598 54.000 0.017 0.000 0.844 214 D CB -0.429 40.377 40.800 0.011 0.000 0.944 214 D HN 0.225 nan 8.370 nan 0.000 0.447 215 L N 0.084 121.372 121.223 0.109 0.000 2.093 215 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 215 L C 2.192 179.042 176.870 -0.033 0.000 1.085 215 L CA 0.773 55.685 54.840 0.120 0.000 0.755 215 L CB 0.020 42.317 42.059 0.397 0.000 0.904 215 L HN -0.105 nan 8.230 nan 0.000 0.435 216 V N 0.367 120.285 119.914 0.007 0.000 2.332 216 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 216 V C 2.148 178.183 176.094 -0.098 0.000 1.055 216 V CA 2.087 64.345 62.300 -0.069 0.000 1.038 216 V CB -0.839 30.981 31.823 -0.006 0.000 0.651 216 V HN 0.554 nan 8.190 nan 0.000 0.450 217 D N 0.698 121.063 120.400 -0.059 0.000 2.097 217 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 217 D C 2.372 178.629 176.300 -0.070 0.000 0.984 217 D CA 1.958 55.927 54.000 -0.051 0.000 0.826 217 D CB -0.519 40.265 40.800 -0.027 0.000 0.973 217 D HN 0.518 nan 8.370 nan 0.000 0.460 218 K N 1.560 121.909 120.400 -0.085 0.000 2.032 218 K HA -0.207 4.112 4.320 -0.002 0.000 0.218 218 K C 2.303 178.788 176.600 -0.193 0.000 1.054 218 K CA 1.720 57.941 56.287 -0.110 0.000 0.941 218 K CB -1.466 30.960 32.500 -0.123 0.000 0.720 218 K HN 0.238 nan 8.250 nan 0.000 0.449 219 I N 0.119 120.468 120.570 -0.368 0.000 2.163 219 I HA -0.251 3.918 4.170 -0.002 0.000 0.243 219 I C 2.551 178.595 176.117 -0.121 0.000 1.085 219 I CA 1.217 62.303 61.300 -0.356 0.000 1.347 219 I CB -0.186 37.536 38.000 -0.463 0.000 1.044 219 I HN 0.299 nan 8.210 nan 0.000 0.408 220 I N 0.939 121.452 120.570 -0.095 0.000 2.179 220 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 220 I C 2.823 178.931 176.117 -0.016 0.000 1.088 220 I CA 1.751 63.030 61.300 -0.034 0.000 1.357 220 I CB -1.333 36.648 38.000 -0.032 0.000 1.051 220 I HN 0.195 nan 8.210 nan 0.000 0.409 221 A N 0.034 122.841 122.820 -0.022 0.000 2.024 221 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 221 A C 2.021 179.613 177.584 0.013 0.000 1.164 221 A CA 2.166 54.201 52.037 -0.003 0.000 0.643 221 A CB -0.637 18.362 19.000 -0.002 0.000 0.806 221 A HN 0.417 nan 8.150 nan 0.000 0.451 222 D N -0.958 119.455 120.400 0.021 0.000 2.110 222 D HA -0.093 4.546 4.640 -0.002 0.000 0.202 222 D C 2.142 178.469 176.300 0.045 0.000 0.975 222 D CA 1.201 55.234 54.000 0.055 0.000 0.839 222 D CB -0.095 40.780 40.800 0.125 0.000 0.996 222 D HN 0.287 nan 8.370 nan 0.000 0.464 223 R N 0.761 121.288 120.500 0.045 0.000 2.152 223 R HA -0.012 4.327 4.340 -0.002 0.000 0.232 223 R C 1.883 178.196 176.300 0.022 0.000 1.117 223 R CA 1.298 57.422 56.100 0.039 0.000 0.981 223 R CB -0.050 30.278 30.300 0.047 0.000 0.870 223 R HN 0.047 nan 8.270 nan 0.000 0.451 224 K N -0.454 119.957 120.400 0.018 0.000 1.984 224 K HA 0.061 4.380 4.320 -0.002 0.000 0.209 224 K C 0.737 177.342 176.600 0.008 0.000 1.046 224 K CA 1.230 57.523 56.287 0.010 0.000 0.934 224 K CB -0.133 32.371 32.500 0.007 0.000 0.717 224 K HN 0.253 nan 8.250 nan 0.000 0.438 232 D N 0.422 120.861 120.400 0.064 0.000 2.768 232 D HA 0.136 4.775 4.640 -0.002 0.000 0.327 232 D C 0.702 177.000 176.300 -0.003 0.000 1.302 232 D CA -0.770 53.258 54.000 0.046 0.000 0.897 232 D CB 0.132 40.939 40.800 0.011 0.000 1.420 232 D HN 0.059 nan 8.370 nan 0.000 0.494 233 L N -0.193 120.881 121.223 -0.247 0.000 2.034 233 L HA -0.118 4.221 4.340 -0.002 0.000 0.217 233 L C 2.123 178.861 176.870 -0.220 0.000 1.077 233 L CA 1.692 56.289 54.840 -0.405 0.000 0.769 233 L CB -1.123 40.444 42.059 -0.821 0.000 0.890 233 L HN 0.632 nan 8.230 nan 0.000 0.435 234 L N -1.181 119.908 121.223 -0.224 0.000 2.083 234 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 234 L C 2.392 179.268 176.870 0.009 0.000 1.083 234 L CA 2.221 57.055 54.840 -0.010 0.000 0.752 234 L CB -1.154 40.965 42.059 0.099 0.000 0.899 234 L HN 0.353 nan 8.230 nan 0.000 0.433 235 T N -1.339 113.205 114.554 -0.017 0.000 2.652 235 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 235 T C 1.710 176.342 174.700 -0.114 0.000 1.039 235 T CA 2.081 64.133 62.100 -0.079 0.000 1.153 235 T CB -0.507 68.275 68.868 -0.144 0.000 0.863 235 T HN 0.482 nan 8.240 nan 0.000 0.428 236 H N 0.402 119.421 119.070 -0.084 0.000 2.457 236 H HA 0.184 4.739 4.556 -0.001 0.000 0.294 236 H C 2.209 177.511 175.328 -0.044 0.000 1.064 236 H CA 0.980 56.984 56.048 -0.074 0.000 1.330 236 H CB -0.375 29.324 29.762 -0.105 0.000 1.395 236 H HN 0.297 nan 8.280 nan 0.000 0.541 237 M N -0.353 119.292 119.600 0.075 0.000 2.175 237 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 237 M C 1.568 177.901 176.300 0.054 0.000 1.063 237 M CA 1.386 56.731 55.300 0.075 0.000 1.119 237 M CB 0.006 32.669 32.600 0.104 0.000 1.377 237 M HN 0.217 nan 8.290 nan 0.000 0.415 238 L N -0.713 120.528 121.223 0.030 0.000 2.307 238 L HA -0.043 4.296 4.340 -0.002 0.000 0.211 238 L C 1.653 178.520 176.870 -0.005 0.000 1.099 238 L CA 0.702 55.552 54.840 0.016 0.000 0.816 238 L CB -0.385 41.681 42.059 0.011 0.000 0.952 238 L HN 0.408 nan 8.230 nan 0.000 0.455 239 N N -0.643 118.039 118.700 -0.030 0.000 2.317 239 N HA 0.077 4.816 4.740 -0.002 0.000 0.199 239 N C 0.955 176.436 175.510 -0.048 0.000 1.145 239 N CA 0.238 53.258 53.050 -0.051 0.000 0.882 239 N CB 0.858 39.289 38.487 -0.093 0.000 1.113 239 N HN 0.146 nan 8.380 nan 0.000 0.486 240 G N 1.217 109.995 108.800 -0.036 0.000 2.467 240 G HA2 0.421 4.380 3.960 -0.002 0.000 0.257 240 G HA3 0.421 4.380 3.960 -0.002 0.000 0.257 240 G C -0.445 174.461 174.900 0.010 0.000 1.227 240 G CA 0.042 45.137 45.100 -0.008 0.000 0.835 240 G HN -0.002 nan 8.290 nan 0.000 0.556 241 K N 0.124 120.528 120.400 0.008 0.000 2.435 241 K HA 0.289 4.608 4.320 -0.002 0.000 0.251 241 K C -1.187 175.417 176.600 0.007 0.000 0.954 241 K CA -0.814 55.478 56.287 0.009 0.000 0.820 241 K CB 2.318 34.821 32.500 0.005 0.000 1.292 241 K HN 0.539 nan 8.250 nan 0.000 0.436 242 D N 2.469 122.872 120.400 0.006 0.000 2.317 242 D HA 0.157 4.796 4.640 -0.002 0.000 0.252 242 D C -2.114 174.188 176.300 0.002 0.000 1.174 242 D CA -2.069 51.931 54.000 -0.001 0.000 0.866 242 D CB 1.077 41.876 40.800 -0.001 0.000 1.127 242 D HN 0.066 nan 8.370 nan 0.000 0.467 243 P HA 0.142 nan 4.420 nan 0.000 0.238 243 P C -0.447 176.859 177.300 0.009 0.000 1.714 243 P CA 0.412 63.514 63.100 0.004 0.000 0.908 243 P CB 0.233 31.933 31.700 0.001 0.000 1.893 244 E N -0.880 119.327 120.200 0.013 0.000 3.874 244 E HA -0.020 4.329 4.350 -0.002 0.000 0.216 244 E C 1.357 177.970 176.600 0.021 0.000 1.307 244 E CA 0.415 56.827 56.400 0.020 0.000 1.536 244 E CB -0.221 29.494 29.700 0.026 0.000 1.996 244 E HN 0.142 nan 8.360 nan 0.000 0.602 245 T N -1.364 113.204 114.554 0.023 0.000 3.085 245 T HA 0.120 4.469 4.350 -0.002 0.000 0.263 245 T C 1.633 176.345 174.700 0.020 0.000 1.127 245 T CA 0.971 63.086 62.100 0.025 0.000 1.103 245 T CB 0.146 69.033 68.868 0.031 0.000 0.921 245 T HN 0.509 nan 8.240 nan 0.000 0.510 246 G N 2.131 110.941 108.800 0.016 0.000 2.196 246 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.268 246 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.268 246 G C -0.086 174.823 174.900 0.015 0.000 0.975 246 G CA 0.543 45.650 45.100 0.013 0.000 0.648 246 G HN 1.023 nan 8.290 nan 0.000 0.538 247 E N 1.151 121.363 120.200 0.020 0.000 2.301 247 E HA 0.650 4.999 4.350 -0.002 0.000 0.275 247 E C -2.431 174.184 176.600 0.024 0.000 1.030 247 E CA -2.184 54.230 56.400 0.023 0.000 0.852 247 E CB 1.885 31.603 29.700 0.030 0.000 1.060 247 E HN 0.267 nan 8.360 nan 0.000 0.401 248 P HA 0.186 nan 4.420 nan 0.000 0.284 248 P C -0.399 176.925 177.300 0.040 0.000 1.292 248 P CA -0.722 62.395 63.100 0.028 0.000 0.800 248 P CB 0.729 32.442 31.700 0.021 0.000 1.188 249 L N 0.649 121.901 121.223 0.049 0.000 2.397 249 L HA 0.206 4.545 4.340 -0.002 0.000 0.271 249 L C 0.419 177.324 176.870 0.059 0.000 1.148 249 L CA -0.383 54.496 54.840 0.066 0.000 0.825 249 L CB -0.380 41.731 42.059 0.086 0.000 1.117 249 L HN 0.351 nan 8.230 nan 0.000 0.456 250 D N 0.580 121.019 120.400 0.065 0.000 2.358 250 D HA 0.056 4.695 4.640 -0.002 0.000 0.244 250 D C 0.405 176.731 176.300 0.044 0.000 1.163 250 D CA -0.564 53.467 54.000 0.052 0.000 0.945 250 D CB 0.763 41.598 40.800 0.058 0.000 1.152 250 D HN 0.357 nan 8.370 nan 0.000 0.451 251 D N -0.140 120.271 120.400 0.019 0.000 2.144 251 D HA -0.170 4.469 4.640 -0.002 0.000 0.200 251 D C 1.597 177.871 176.300 -0.043 0.000 0.978 251 D CA 0.917 54.915 54.000 -0.003 0.000 0.833 251 D CB -0.118 40.675 40.800 -0.012 0.000 0.961 251 D HN 0.691 nan 8.370 nan 0.000 0.470 252 E N 0.667 120.831 120.200 -0.059 0.000 2.070 252 E HA -0.228 4.121 4.350 -0.002 0.000 0.197 252 E C 1.890 178.377 176.600 -0.189 0.000 1.004 252 E CA 0.993 57.291 56.400 -0.169 0.000 0.805 252 E CB -0.032 29.634 29.700 -0.056 0.000 0.744 252 E HN 0.200 nan 8.360 nan 0.000 0.451 253 N N 0.225 118.965 118.700 0.067 0.000 2.171 253 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 253 N C 2.185 177.819 175.510 0.208 0.000 1.021 253 N CA 0.813 54.008 53.050 0.243 0.000 0.854 253 N CB -0.048 38.568 38.487 0.216 0.000 0.994 253 N HN 0.204 nan 8.380 nan 0.000 0.426 254 I N 1.336 121.977 120.570 0.119 0.000 2.208 254 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 254 I C 2.541 178.728 176.117 0.118 0.000 1.097 254 I CA 1.068 62.444 61.300 0.127 0.000 1.363 254 I CB -0.139 37.912 38.000 0.085 0.000 1.051 254 I HN 0.147 nan 8.210 nan 0.000 0.413 255 R N -0.546 119.962 120.500 0.014 0.000 2.081 255 R HA -0.202 4.137 4.340 -0.002 0.000 0.235 255 R C 2.342 178.703 176.300 0.102 0.000 1.131 255 R CA 1.485 57.574 56.100 -0.018 0.000 0.960 255 R CB -0.449 29.752 30.300 -0.165 0.000 0.856 255 R HN 0.296 nan 8.270 nan 0.000 0.436 256 Y N 1.204 121.572 120.300 0.113 0.000 2.224 256 Y HA -0.175 4.374 4.550 -0.002 0.000 0.289 256 Y C 2.506 178.500 175.900 0.157 0.000 1.146 256 Y CA 0.973 59.145 58.100 0.119 0.000 1.182 256 Y CB -0.310 38.212 38.460 0.103 0.000 0.983 256 Y HN 0.034 nan 8.280 nan 0.000 0.524 257 Q N -0.806 119.216 119.800 0.370 0.000 2.245 257 Q HA -0.070 4.269 4.340 -0.002 0.000 0.201 257 Q C 2.242 178.550 176.000 0.514 0.000 0.955 257 Q CA 0.684 56.748 55.803 0.436 0.000 0.870 257 Q CB -0.141 28.872 28.738 0.458 0.000 0.945 257 Q HN 0.421 nan 8.270 nan 0.000 0.461 258 I N 0.691 121.465 120.570 0.340 0.000 2.163 258 I HA -0.204 3.965 4.170 -0.002 0.000 0.240 258 I C 2.346 178.562 176.117 0.166 0.000 1.081 258 I CA 0.981 62.397 61.300 0.193 0.000 1.353 258 I CB -1.073 36.923 38.000 -0.006 0.000 1.054 258 I HN 0.112 nan 8.210 nan 0.000 0.407 259 I N 0.489 121.182 120.570 0.205 0.000 2.208 259 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 259 I C 2.502 178.762 176.117 0.237 0.000 1.097 259 I CA 1.419 62.869 61.300 0.250 0.000 1.363 259 I CB -0.704 37.469 38.000 0.287 0.000 1.051 259 I HN 0.189 nan 8.210 nan 0.000 0.413 260 T N 0.560 115.232 114.554 0.197 0.000 2.708 260 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 260 T C 1.605 176.289 174.700 -0.027 0.000 1.037 260 T CA 1.678 63.798 62.100 0.034 0.000 1.146 260 T CB -0.369 68.470 68.868 -0.048 0.000 0.865 260 T HN 0.173 nan 8.240 nan 0.000 0.435 261 F N 0.734 120.822 119.950 0.229 0.000 2.407 261 F HA 0.204 4.730 4.527 -0.002 0.000 0.299 261 F C 1.922 177.868 175.800 0.243 0.000 1.097 261 F CA 0.431 58.588 58.000 0.262 0.000 1.422 261 F CB -0.427 38.816 39.000 0.404 0.000 1.067 261 F HN 0.085 nan 8.300 nan 0.000 0.539 262 L N -0.775 120.632 121.223 0.307 0.000 2.291 262 L HA -0.122 4.217 4.340 -0.002 0.000 0.214 262 L C 1.944 179.013 176.870 0.332 0.000 1.120 262 L CA 0.838 55.780 54.840 0.169 0.000 0.799 262 L CB -0.353 41.641 42.059 -0.107 0.000 0.925 262 L HN 0.186 nan 8.230 nan 0.000 0.446 263 I N -1.219 119.512 120.570 0.268 0.000 2.594 263 I HA -0.087 4.082 4.170 -0.002 0.000 0.237 263 I C 2.463 178.545 176.117 -0.058 0.000 1.071 263 I CA 0.358 61.764 61.300 0.177 0.000 1.427 263 I CB -0.220 37.855 38.000 0.124 0.000 1.218 263 I HN 0.050 nan 8.210 nan 0.000 0.444 264 E N 1.413 121.547 120.200 -0.110 0.000 2.204 264 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 264 E C 2.040 178.627 176.600 -0.022 0.000 0.990 264 E CA 1.091 57.398 56.400 -0.156 0.000 0.821 264 E CB -0.293 29.285 29.700 -0.204 0.000 0.750 264 E HN 0.510 nan 8.360 nan 0.000 0.477 265 G N -0.134 108.716 108.800 0.084 0.000 2.535 265 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 265 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 265 G C 1.277 176.330 174.900 0.256 0.000 1.122 265 G CA 1.312 46.532 45.100 0.200 0.000 0.769 265 G HN 0.468 nan 8.290 nan 0.000 0.549 266 H N -2.478 116.665 119.070 0.121 0.000 3.412 266 H HA 0.200 4.755 4.556 -0.002 0.000 0.233 266 H C 1.658 177.043 175.328 0.095 0.000 0.953 266 H CA 0.529 56.647 56.048 0.118 0.000 1.049 266 H CB -0.163 29.634 29.762 0.060 0.000 1.406 266 H HN 0.372 nan 8.280 nan 0.000 0.557 267 E N 1.979 121.728 120.200 -0.753 0.000 2.047 267 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 267 E C 1.844 178.390 176.600 -0.091 0.000 0.987 267 E CA 2.552 58.695 56.400 -0.430 0.000 0.799 267 E CB 0.223 29.683 29.700 -0.401 0.000 0.752 267 E HN 0.572 nan 8.360 nan 0.000 0.449 268 T N -1.757 112.773 114.554 -0.040 0.000 2.867 268 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 268 T C 1.948 176.724 174.700 0.127 0.000 1.057 268 T CA 1.541 63.678 62.100 0.062 0.000 1.136 268 T CB -0.534 68.378 68.868 0.074 0.000 0.874 268 T HN 0.030 nan 8.240 nan 0.000 0.466 269 T N 1.687 116.329 114.554 0.147 0.000 2.904 269 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 269 T C 2.295 177.102 174.700 0.179 0.000 1.059 269 T CA 1.190 63.410 62.100 0.200 0.000 1.137 269 T CB -0.453 68.563 68.868 0.247 0.000 0.879 269 T HN 0.505 nan 8.240 nan 0.000 0.467 270 S N 0.843 116.633 115.700 0.149 0.000 2.356 270 S HA -0.042 4.427 4.470 -0.002 0.000 0.223 270 S C 2.413 177.080 174.600 0.111 0.000 1.032 270 S CA 1.693 59.972 58.200 0.132 0.000 1.005 270 S CB -0.887 62.386 63.200 0.121 0.000 0.867 270 S HN 0.559 nan 8.310 nan 0.000 0.449 271 G N 1.940 110.804 108.800 0.106 0.000 2.446 271 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 271 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 271 G C 1.403 176.461 174.900 0.264 0.000 1.168 271 G CA 1.214 46.385 45.100 0.118 0.000 0.771 271 G HN 0.525 nan 8.290 nan 0.000 0.551 272 L N 0.472 121.870 121.223 0.292 0.000 2.012 272 L HA 0.041 4.380 4.340 -0.002 0.000 0.210 272 L C 2.697 179.745 176.870 0.297 0.000 1.073 272 L CA 1.535 56.573 54.840 0.330 0.000 0.748 272 L CB -0.651 41.560 42.059 0.253 0.000 0.891 272 L HN 0.231 nan 8.230 nan 0.000 0.431 273 L N -1.122 120.236 121.223 0.224 0.000 2.093 273 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 273 L C 2.460 179.448 176.870 0.196 0.000 1.085 273 L CA 1.295 56.255 54.840 0.200 0.000 0.755 273 L CB -0.550 41.612 42.059 0.170 0.000 0.904 273 L HN 0.261 nan 8.230 nan 0.000 0.435 274 S N -0.357 115.433 115.700 0.150 0.000 2.348 274 S HA -0.149 4.320 4.470 -0.002 0.000 0.221 274 S C 1.786 176.418 174.600 0.053 0.000 1.033 274 S CA 1.319 59.586 58.200 0.112 0.000 1.010 274 S CB -0.431 62.742 63.200 -0.045 0.000 0.891 274 S HN 0.205 nan 8.310 nan 0.000 0.442 275 F N 2.120 122.115 119.950 0.075 0.000 2.126 275 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 275 F C 2.621 178.535 175.800 0.190 0.000 1.096 275 F CA 0.667 58.701 58.000 0.057 0.000 1.255 275 F CB -1.113 38.025 39.000 0.230 0.000 0.997 275 F HN 0.177 nan 8.300 nan 0.000 0.479 276 A N -0.149 122.925 122.820 0.422 0.000 1.883 276 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 276 A C 2.153 179.845 177.584 0.179 0.000 1.186 276 A CA 1.803 54.036 52.037 0.325 0.000 0.624 276 A CB -1.195 17.973 19.000 0.280 0.000 0.822 276 A HN 0.338 nan 8.150 nan 0.000 0.444 277 L N -1.550 119.771 121.223 0.164 0.000 2.046 277 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 277 L C 2.285 179.214 176.870 0.098 0.000 1.077 277 L CA 2.376 57.279 54.840 0.105 0.000 0.747 277 L CB -1.004 41.126 42.059 0.119 0.000 0.896 277 L HN 0.553 nan 8.230 nan 0.000 0.432 278 Y N -0.302 119.883 120.300 -0.191 0.000 2.030 278 Y HA -0.359 4.189 4.550 -0.002 0.000 0.274 278 Y C 2.212 177.826 175.900 -0.477 0.000 1.153 278 Y CA 2.316 59.968 58.100 -0.747 0.000 1.115 278 Y CB -0.839 36.930 38.460 -1.153 0.000 0.969 278 Y HN 0.196 nan 8.280 nan 0.000 0.488 279 F N 0.112 119.829 119.950 -0.390 0.000 2.161 279 F HA -0.252 4.275 4.527 -0.001 0.000 0.300 279 F C 2.310 177.745 175.800 -0.609 0.000 1.089 279 F CA 1.606 59.146 58.000 -0.767 0.000 1.282 279 F CB -1.017 37.042 39.000 -1.569 0.000 1.010 279 F HN 0.102 nan 8.300 nan 0.000 0.485 280 L N -0.139 120.979 121.223 -0.175 0.000 2.017 280 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 280 L C 2.537 179.400 176.870 -0.013 0.000 1.073 280 L CA 1.442 56.279 54.840 -0.005 0.000 0.745 280 L CB -1.015 41.089 42.059 0.075 0.000 0.894 280 L HN 0.170 nan 8.230 nan 0.000 0.432 281 V N -3.577 116.302 119.914 -0.058 0.000 2.759 281 V HA -0.116 4.003 4.120 -0.002 0.000 0.256 281 V C 2.156 178.192 176.094 -0.096 0.000 1.080 281 V CA 1.248 63.541 62.300 -0.012 0.000 1.101 281 V CB -0.608 31.263 31.823 0.080 0.000 0.698 281 V HN 0.299 nan 8.190 nan 0.000 0.477 282 K N 1.158 121.408 120.400 -0.249 0.000 2.459 282 K HA 0.193 4.512 4.320 -0.002 0.000 0.193 282 K C 0.348 176.889 176.600 -0.098 0.000 1.030 282 K CA 0.295 56.433 56.287 -0.248 0.000 1.026 282 K CB -0.182 32.027 32.500 -0.485 0.000 0.809 282 K HN 0.610 nan 8.250 nan 0.000 0.504 283 N N 0.893 119.568 118.700 -0.041 0.000 2.733 283 N HA 0.133 4.872 4.740 -0.002 0.000 0.271 283 N C -2.430 173.111 175.510 0.051 0.000 1.720 283 N CA -1.051 52.020 53.050 0.035 0.000 0.803 283 N CB 1.666 40.258 38.487 0.176 0.000 1.208 283 N HN -0.177 nan 8.380 nan 0.000 0.498 284 P HA -0.160 nan 4.420 nan 0.000 0.217 284 P C 0.876 178.268 177.300 0.154 0.000 1.148 284 P CA 1.520 64.647 63.100 0.045 0.000 0.834 284 P CB 0.151 31.845 31.700 -0.010 0.000 0.783 285 H N -1.872 117.268 119.070 0.116 0.000 2.428 285 H HA -0.019 4.536 4.556 -0.001 0.000 0.296 285 H C 1.776 177.193 175.328 0.147 0.000 1.062 285 H CA 0.241 56.355 56.048 0.109 0.000 1.350 285 H CB -0.230 29.586 29.762 0.090 0.000 1.403 285 H HN -0.061 nan 8.280 nan 0.000 0.533 286 V N 0.922 121.024 119.914 0.314 0.000 2.379 286 V HA -0.203 3.916 4.120 -0.002 0.000 0.245 286 V C 2.344 178.658 176.094 0.367 0.000 1.044 286 V CA 1.185 63.715 62.300 0.383 0.000 1.036 286 V CB -0.401 31.692 31.823 0.450 0.000 0.664 286 V HN 0.259 nan 8.190 nan 0.000 0.453 287 L N 0.301 121.692 121.223 0.281 0.000 2.012 287 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 287 L C 2.464 179.470 176.870 0.228 0.000 1.073 287 L CA 2.224 57.214 54.840 0.250 0.000 0.748 287 L CB -0.931 41.252 42.059 0.207 0.000 0.891 287 L HN 0.344 nan 8.230 nan 0.000 0.431 288 Q N 0.301 120.220 119.800 0.199 0.000 2.077 288 Q HA -0.291 4.048 4.340 -0.002 0.000 0.206 288 Q C 2.394 178.456 176.000 0.104 0.000 0.989 288 Q CA 2.453 58.344 55.803 0.146 0.000 0.853 288 Q CB -0.378 28.439 28.738 0.132 0.000 0.907 288 Q HN 0.599 nan 8.270 nan 0.000 0.418 289 K N -1.101 119.348 120.400 0.082 0.000 2.097 289 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 289 K C 1.862 178.467 176.600 0.008 0.000 1.050 289 K CA 1.115 57.364 56.287 -0.064 0.000 0.938 289 K CB -0.276 32.049 32.500 -0.292 0.000 0.718 289 K HN 0.235 nan 8.250 nan 0.000 0.442 290 A N 1.086 124.053 122.820 0.246 0.000 1.873 290 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 290 A C 2.345 180.057 177.584 0.212 0.000 1.186 290 A CA 1.756 54.005 52.037 0.355 0.000 0.616 290 A CB -0.869 18.375 19.000 0.406 0.000 0.823 290 A HN 0.461 nan 8.150 nan 0.000 0.442 291 A N -0.468 122.463 122.820 0.185 0.000 1.933 291 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 291 A C 1.954 179.593 177.584 0.091 0.000 1.175 291 A CA 1.937 54.064 52.037 0.149 0.000 0.628 291 A CB -0.524 18.570 19.000 0.157 0.000 0.814 291 A HN 0.648 nan 8.150 nan 0.000 0.444 292 E N -0.408 119.832 120.200 0.068 0.000 2.058 292 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 292 E C 2.048 178.666 176.600 0.029 0.000 0.997 292 E CA 1.481 57.899 56.400 0.030 0.000 0.801 292 E CB -0.149 29.552 29.700 0.002 0.000 0.746 292 E HN 0.749 nan 8.360 nan 0.000 0.450 293 E N -0.341 119.885 120.200 0.044 0.000 2.085 293 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 293 E C 1.930 178.567 176.600 0.062 0.000 0.994 293 E CA 1.012 57.446 56.400 0.057 0.000 0.801 293 E CB -0.150 29.612 29.700 0.102 0.000 0.743 293 E HN 0.325 nan 8.360 nan 0.000 0.453 294 A N 1.167 124.034 122.820 0.078 0.000 1.908 294 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 294 A C 2.384 179.982 177.584 0.023 0.000 1.181 294 A CA 1.937 54.012 52.037 0.064 0.000 0.627 294 A CB -0.767 18.286 19.000 0.088 0.000 0.818 294 A HN 0.421 nan 8.150 nan 0.000 0.445 295 A N 0.581 123.408 122.820 0.012 0.000 1.898 295 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 295 A C 2.239 179.817 177.584 -0.011 0.000 1.181 295 A CA 1.686 53.712 52.037 -0.018 0.000 0.620 295 A CB -0.474 18.515 19.000 -0.017 0.000 0.819 295 A HN 0.720 nan 8.150 nan 0.000 0.442 296 R N -0.941 119.561 120.500 0.003 0.000 2.153 296 R HA 0.076 4.415 4.340 -0.002 0.000 0.218 296 R C 1.431 177.736 176.300 0.009 0.000 1.072 296 R CA 1.420 57.522 56.100 0.004 0.000 0.990 296 R CB -0.492 29.811 30.300 0.005 0.000 0.889 296 R HN 0.224 nan 8.270 nan 0.000 0.452 297 V N 1.769 121.693 119.914 0.017 0.000 2.426 297 V HA 0.020 4.139 4.120 -0.002 0.000 0.242 297 V C 1.433 177.539 176.094 0.019 0.000 1.036 297 V CA 0.829 63.142 62.300 0.021 0.000 1.044 297 V CB -0.089 31.752 31.823 0.031 0.000 0.688 297 V HN 0.211 nan 8.190 nan 0.000 0.462 298 L N 1.990 123.223 121.223 0.017 0.000 2.466 298 L HA 0.158 4.497 4.340 -0.002 0.000 0.248 298 L C 1.325 178.197 176.870 0.004 0.000 1.240 298 L CA -0.142 54.709 54.840 0.019 0.000 1.180 298 L CB 0.336 42.410 42.059 0.026 0.000 1.413 298 L HN 0.266 nan 8.230 nan 0.000 0.406 299 V N -3.743 116.177 119.914 0.010 0.000 3.129 299 V HA 0.053 4.172 4.120 -0.002 0.000 0.259 299 V C 0.729 176.830 176.094 0.013 0.000 1.116 299 V CA 0.517 62.820 62.300 0.005 0.000 1.127 299 V CB -0.374 31.453 31.823 0.006 0.000 0.742 299 V HN 0.410 nan 8.190 nan 0.000 0.474 300 D N 1.183 121.600 120.400 0.028 0.000 2.312 300 D HA 0.318 4.957 4.640 -0.002 0.000 0.248 300 D C -1.600 174.730 176.300 0.051 0.000 1.086 300 D CA -2.014 52.009 54.000 0.038 0.000 0.948 300 D CB 1.160 41.989 40.800 0.049 0.000 1.162 300 D HN 0.062 nan 8.370 nan 0.000 0.446 301 P HA -0.125 nan 4.420 nan 0.000 0.215 301 P C 0.200 177.550 177.300 0.084 0.000 1.157 301 P CA 1.173 64.312 63.100 0.065 0.000 0.874 301 P CB 0.206 31.932 31.700 0.043 0.000 0.790 302 V N -6.470 113.489 119.914 0.075 0.000 2.815 302 V HA 0.659 4.778 4.120 -0.002 0.000 0.314 302 V C -2.885 173.277 176.094 0.112 0.000 1.064 302 V CA -3.116 59.235 62.300 0.084 0.000 0.952 302 V CB 1.388 33.248 31.823 0.063 0.000 1.020 302 V HN -0.248 nan 8.190 nan 0.000 0.439 303 P HA 0.369 nan 4.420 nan 0.000 0.278 303 P C -0.238 177.234 177.300 0.287 0.000 1.238 303 P CA -0.018 63.183 63.100 0.168 0.000 0.794 303 P CB 0.961 32.755 31.700 0.157 0.000 0.955 304 S N 1.884 117.691 115.700 0.177 0.000 2.693 304 S HA 0.196 4.665 4.470 -0.002 0.000 0.276 304 S C 0.927 175.420 174.600 -0.178 0.000 1.192 304 S CA -0.318 57.930 58.200 0.081 0.000 0.994 304 S CB 0.198 63.423 63.200 0.040 0.000 1.012 304 S HN 0.489 nan 8.310 nan 0.000 0.550 305 Y N 1.273 121.164 120.300 -0.681 0.000 2.181 305 Y HA -0.102 4.448 4.550 -0.002 0.000 0.288 305 Y C 2.518 178.346 175.900 -0.120 0.000 1.146 305 Y CA 2.194 59.942 58.100 -0.587 0.000 1.164 305 Y CB -0.282 37.901 38.460 -0.463 0.000 0.982 305 Y HN 0.826 nan 8.280 nan 0.000 0.515 306 K N -0.037 120.358 120.400 -0.009 0.000 2.057 306 K HA -0.254 4.065 4.320 -0.002 0.000 0.207 306 K C 2.138 178.710 176.600 -0.048 0.000 1.049 306 K CA 2.004 58.286 56.287 -0.008 0.000 0.931 306 K CB -0.150 32.382 32.500 0.053 0.000 0.714 306 K HN 0.474 nan 8.250 nan 0.000 0.440 307 Q N -0.158 119.627 119.800 -0.024 0.000 2.084 307 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 307 Q C 2.039 178.022 176.000 -0.028 0.000 0.978 307 Q CA 1.599 57.398 55.803 -0.007 0.000 0.844 307 Q CB 0.033 28.786 28.738 0.024 0.000 0.898 307 Q HN 0.118 nan 8.270 nan 0.000 0.426 308 V N 1.426 121.305 119.914 -0.059 0.000 2.392 308 V HA -0.272 3.847 4.120 -0.002 0.000 0.249 308 V C 1.935 177.963 176.094 -0.109 0.000 1.059 308 V CA 1.595 63.834 62.300 -0.102 0.000 1.051 308 V CB -0.425 31.275 31.823 -0.206 0.000 0.658 308 V HN 0.299 nan 8.190 nan 0.000 0.455 309 K N 0.072 120.389 120.400 -0.138 0.000 2.283 309 K HA -0.107 4.212 4.320 -0.002 0.000 0.202 309 K C 1.872 178.454 176.600 -0.030 0.000 1.048 309 K CA 0.962 57.191 56.287 -0.097 0.000 0.948 309 K CB -0.311 32.105 32.500 -0.141 0.000 0.742 309 K HN 0.609 nan 8.250 nan 0.000 0.458 310 Q N 0.293 120.083 119.800 -0.018 0.000 2.425 310 Q HA 0.131 4.470 4.340 -0.002 0.000 0.204 310 Q C 0.438 176.456 176.000 0.030 0.000 0.933 310 Q CA 0.014 55.824 55.803 0.011 0.000 0.939 310 Q CB 0.122 28.868 28.738 0.014 0.000 1.044 310 Q HN 0.204 nan 8.270 nan 0.000 0.513 311 L N 1.984 123.223 121.223 0.027 0.000 2.416 311 L HA 0.055 4.394 4.340 -0.002 0.000 0.243 311 L C 1.574 178.488 176.870 0.073 0.000 1.373 311 L CA -0.037 54.836 54.840 0.055 0.000 1.227 311 L CB -0.207 41.877 42.059 0.041 0.000 1.428 311 L HN 0.131 nan 8.230 nan 0.000 0.425 312 K N 0.756 121.211 120.400 0.091 0.000 2.002 312 K HA -0.247 4.072 4.320 -0.002 0.000 0.209 312 K C 1.900 178.580 176.600 0.135 0.000 1.048 312 K CA 1.751 58.099 56.287 0.102 0.000 0.930 312 K CB -0.060 32.505 32.500 0.109 0.000 0.714 312 K HN 0.377 nan 8.250 nan 0.000 0.438 313 Y N 0.882 121.209 120.300 0.045 0.000 2.263 313 Y HA -0.157 4.392 4.550 -0.003 0.000 0.292 313 Y C 1.834 177.774 175.900 0.067 0.000 1.130 313 Y CA 0.935 59.068 58.100 0.055 0.000 1.179 313 Y CB -0.030 38.465 38.460 0.059 0.000 0.998 313 Y HN -0.147 nan 8.280 nan 0.000 0.532 314 V N -0.375 119.618 119.914 0.131 0.000 2.392 314 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 314 V C 2.530 178.622 176.094 -0.003 0.000 1.059 314 V CA 1.982 64.322 62.300 0.066 0.000 1.051 314 V CB -1.530 30.355 31.823 0.103 0.000 0.658 314 V HN 0.593 nan 8.190 nan 0.000 0.455 315 G N -1.133 107.664 108.800 -0.005 0.000 2.421 315 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 315 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 315 G C 1.608 176.443 174.900 -0.108 0.000 1.143 315 G CA 0.757 45.846 45.100 -0.019 0.000 0.784 315 G HN 0.428 nan 8.290 nan 0.000 0.541 316 M N 0.049 119.552 119.600 -0.161 0.000 2.132 316 M HA -0.029 4.450 4.480 -0.002 0.000 0.263 316 M C 2.673 178.758 176.300 -0.358 0.000 1.065 316 M CA 0.820 55.967 55.300 -0.255 0.000 1.122 316 M CB -0.285 32.168 32.600 -0.245 0.000 1.365 316 M HN 0.085 nan 8.290 nan 0.000 0.411 317 V N 0.922 120.624 119.914 -0.353 0.000 2.252 317 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 317 V C 2.273 178.386 176.094 0.031 0.000 1.056 317 V CA 1.962 64.180 62.300 -0.137 0.000 1.022 317 V CB -0.705 31.123 31.823 0.008 0.000 0.641 317 V HN 0.463 nan 8.190 nan 0.000 0.445 318 L N -0.030 121.201 121.223 0.013 0.000 2.046 318 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 318 L C 2.429 179.290 176.870 -0.016 0.000 1.077 318 L CA 1.501 56.385 54.840 0.074 0.000 0.747 318 L CB -0.747 41.368 42.059 0.094 0.000 0.896 318 L HN 0.367 nan 8.230 nan 0.000 0.432 319 N N -0.129 118.428 118.700 -0.239 0.000 2.244 319 N HA -0.199 4.540 4.740 -0.002 0.000 0.183 319 N C 1.851 176.994 175.510 -0.612 0.000 1.016 319 N CA 1.098 53.860 53.050 -0.481 0.000 0.866 319 N CB -0.031 37.732 38.487 -1.207 0.000 0.980 319 N HN 0.314 nan 8.380 nan 0.000 0.430 320 E N 0.905 120.769 120.200 -0.560 0.000 2.152 320 E HA 0.069 4.418 4.350 -0.002 0.000 0.192 320 E C 1.707 178.233 176.600 -0.124 0.000 0.983 320 E CA 0.956 57.129 56.400 -0.378 0.000 0.818 320 E CB -0.201 29.111 29.700 -0.647 0.000 0.758 320 E HN 0.267 nan 8.360 nan 0.000 0.467 321 A N 0.534 123.455 122.820 0.168 0.000 1.930 321 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 321 A C 2.221 179.898 177.584 0.156 0.000 1.175 321 A CA 1.239 53.468 52.037 0.320 0.000 0.627 321 A CB -0.662 18.634 19.000 0.493 0.000 0.815 321 A HN 0.351 nan 8.150 nan 0.000 0.443 322 L N -1.114 120.172 121.223 0.104 0.000 2.201 322 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 322 L C 2.744 179.661 176.870 0.078 0.000 1.105 322 L CA 1.337 56.214 54.840 0.062 0.000 0.775 322 L CB -0.428 41.642 42.059 0.018 0.000 0.913 322 L HN 0.468 nan 8.230 nan 0.000 0.440 323 R N 0.606 121.138 120.500 0.052 0.000 2.073 323 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 323 R C 2.312 178.516 176.300 -0.161 0.000 1.134 323 R CA 1.477 57.504 56.100 -0.122 0.000 0.952 323 R CB -0.174 29.914 30.300 -0.354 0.000 0.850 323 R HN 0.277 nan 8.270 nan 0.000 0.433 324 L N -1.273 119.767 121.223 -0.306 0.000 2.005 324 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 324 L C 0.611 176.877 176.870 -1.007 0.000 1.072 324 L CA 1.153 55.620 54.840 -0.622 0.000 0.744 324 L CB -0.111 41.617 42.059 -0.552 0.000 0.895 324 L HN 0.251 nan 8.230 nan 0.000 0.433 325 W N 0.271 121.449 121.300 -0.204 0.000 2.148 325 W HA 0.288 4.947 4.660 -0.001 0.000 0.288 325 W C -2.193 174.149 176.519 -0.294 0.000 0.920 325 W CA -1.955 55.129 57.345 -0.435 0.000 1.904 325 W CB 0.365 29.056 29.460 -1.281 0.000 2.083 325 W HN -0.169 nan 8.180 nan 0.000 0.398 326 P HA -0.039 nan 4.420 nan 0.000 0.262 326 P C 1.084 178.413 177.300 0.049 0.000 1.199 326 P CA 0.787 63.885 63.100 -0.003 0.000 0.763 326 P CB 1.164 32.836 31.700 -0.047 0.000 0.790 327 T N 0.128 114.724 114.554 0.069 0.000 3.085 327 T HA 0.094 4.443 4.350 -0.002 0.000 0.263 327 T C 0.976 175.734 174.700 0.097 0.000 1.127 327 T CA 0.344 62.533 62.100 0.148 0.000 1.103 327 T CB -0.048 68.945 68.868 0.209 0.000 0.921 327 T HN 0.446 nan 8.240 nan 0.000 0.510 328 A N 3.062 125.914 122.820 0.054 0.000 2.654 328 A HA 0.586 4.905 4.320 -0.002 0.000 0.345 328 A C -1.448 176.182 177.584 0.077 0.000 1.368 328 A CA -1.575 50.508 52.037 0.077 0.000 0.895 328 A CB 0.917 19.980 19.000 0.104 0.000 1.143 328 A HN 0.224 nan 8.150 nan 0.000 0.490 329 P HA 0.193 nan 4.420 nan 0.000 0.245 329 P C 0.275 177.584 177.300 0.015 0.000 1.206 329 P CA 0.920 64.047 63.100 0.044 0.000 0.781 329 P CB 0.453 32.199 31.700 0.077 0.000 0.994 330 A N 0.089 122.939 122.820 0.050 0.000 2.549 330 A HA 0.676 4.995 4.320 -0.002 0.000 0.297 330 A C -1.196 176.435 177.584 0.077 0.000 1.061 330 A CA -0.653 51.371 52.037 -0.021 0.000 0.690 330 A CB 0.968 19.954 19.000 -0.024 0.000 1.287 330 A HN 0.075 nan 8.150 nan 0.000 0.402 331 F N -0.053 119.851 119.950 -0.076 0.000 2.588 331 F HA 0.879 5.405 4.527 -0.002 0.000 0.314 331 F C -0.089 175.630 175.800 -0.134 0.000 1.069 331 F CA -0.963 56.975 58.000 -0.104 0.000 0.931 331 F CB 1.768 40.690 39.000 -0.130 0.000 1.260 331 F HN 0.487 nan 8.300 nan 0.000 0.465 332 S N 2.324 118.043 115.700 0.031 0.000 2.472 332 S HA 0.847 5.316 4.470 -0.002 0.000 0.303 332 S C -1.128 173.478 174.600 0.011 0.000 1.099 332 S CA -0.539 57.617 58.200 -0.073 0.000 1.077 332 S CB 0.809 63.959 63.200 -0.083 0.000 1.031 332 S HN 0.696 nan 8.310 nan 0.000 0.487 333 L N 4.033 125.242 121.223 -0.024 0.000 2.333 333 L HA 0.675 5.014 4.340 -0.002 0.000 0.263 333 L C -1.238 175.720 176.870 0.146 0.000 1.014 333 L CA -1.169 53.693 54.840 0.036 0.000 0.820 333 L CB 1.960 43.976 42.059 -0.071 0.000 1.352 333 L HN 0.820 nan 8.230 nan 0.000 0.421 334 Y N 0.161 120.547 120.300 0.144 0.000 2.499 334 Y HA 0.834 5.384 4.550 -0.001 0.000 0.347 334 Y C -0.301 175.756 175.900 0.262 0.000 0.987 334 Y CA -1.454 56.750 58.100 0.173 0.000 1.044 334 Y CB 1.432 39.982 38.460 0.150 0.000 1.245 334 Y HN 0.581 nan 8.280 nan 0.000 0.461 335 A N 4.284 127.264 122.820 0.268 0.000 2.484 335 A HA 0.210 4.529 4.320 -0.002 0.000 0.268 335 A C 0.748 178.302 177.584 -0.051 0.000 1.114 335 A CA -0.437 51.590 52.037 -0.016 0.000 0.780 335 A CB 0.074 19.096 19.000 0.036 0.000 1.061 335 A HN 0.997 nan 8.150 nan 0.000 0.505 336 K N 0.855 121.086 120.400 -0.282 0.000 2.211 336 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 336 K C 0.203 176.758 176.600 -0.074 0.000 1.050 336 K CA 1.150 57.351 56.287 -0.144 0.000 0.945 336 K CB 0.092 32.456 32.500 -0.227 0.000 0.732 336 K HN 0.772 nan 8.250 nan 0.000 0.451 337 E N 0.029 120.146 120.200 -0.138 0.000 2.445 337 E HA 0.129 4.478 4.350 -0.002 0.000 0.279 337 E C -1.459 175.084 176.600 -0.095 0.000 1.018 337 E CA -0.744 55.601 56.400 -0.092 0.000 0.816 337 E CB 0.955 30.596 29.700 -0.098 0.000 1.356 337 E HN -0.084 nan 8.360 nan 0.000 0.462 338 D N 1.028 121.395 120.400 -0.055 0.000 2.583 338 D HA 0.175 4.814 4.640 -0.002 0.000 0.232 338 D C -0.142 176.122 176.300 -0.060 0.000 1.128 338 D CA 1.259 55.236 54.000 -0.037 0.000 0.859 338 D CB 0.496 41.281 40.800 -0.024 0.000 1.169 338 D HN 0.225 nan 8.370 nan 0.000 0.481 339 T N 0.438 114.971 114.554 -0.036 0.000 2.769 339 T HA 0.454 4.803 4.350 -0.002 0.000 0.306 339 T C -1.553 173.167 174.700 0.035 0.000 1.400 339 T CA -0.655 61.423 62.100 -0.036 0.000 1.007 339 T CB 1.021 69.801 68.868 -0.147 0.000 1.392 339 T HN -0.021 nan 8.240 nan 0.000 0.500 340 V N 3.102 123.045 119.914 0.047 0.000 2.417 340 V HA 0.609 4.728 4.120 -0.002 0.000 0.291 340 V C -0.441 175.732 176.094 0.132 0.000 1.024 340 V CA -0.799 61.548 62.300 0.079 0.000 0.861 340 V CB 1.401 33.246 31.823 0.037 0.000 0.985 340 V HN 0.754 nan 8.190 nan 0.000 0.436 341 L N 4.703 126.038 121.223 0.186 0.000 2.276 341 L HA 0.732 5.071 4.340 -0.002 0.000 0.286 341 L C 1.074 178.055 176.870 0.184 0.000 1.061 341 L CA 1.284 56.252 54.840 0.212 0.000 0.807 341 L CB 0.760 42.951 42.059 0.219 0.000 1.177 341 L HN 0.953 nan 8.230 nan 0.000 0.429 342 G N 3.284 112.161 108.800 0.128 0.000 2.179 342 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.257 342 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.257 342 G C 1.011 175.921 174.900 0.016 0.000 1.010 342 G CA 0.530 45.684 45.100 0.090 0.000 0.736 342 G HN 1.922 nan 8.290 nan 0.000 0.513 343 G N -1.005 107.801 108.800 0.009 0.000 2.187 343 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.261 343 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.261 343 G C 0.667 175.504 174.900 -0.104 0.000 1.000 343 G CA 1.608 46.689 45.100 -0.032 0.000 0.718 343 G HN 1.079 nan 8.290 nan 0.000 0.519 344 E N -2.253 117.832 120.200 -0.191 0.000 2.555 344 E HA 0.174 4.523 4.350 -0.002 0.000 0.209 344 E C -0.480 175.849 176.600 -0.452 0.000 0.847 344 E CA -0.096 56.050 56.400 -0.424 0.000 1.438 344 E CB 0.727 29.960 29.700 -0.779 0.000 1.420 344 E HN 0.454 nan 8.360 nan 0.000 0.755 345 Y N 2.993 123.308 120.300 0.024 0.000 2.712 345 Y HA 0.306 4.854 4.550 -0.002 0.000 0.328 345 Y C -2.389 173.531 175.900 0.033 0.000 0.995 345 Y CA -3.327 54.788 58.100 0.025 0.000 1.283 345 Y CB 0.589 39.061 38.460 0.020 0.000 1.092 345 Y HN -0.097 nan 8.280 nan 0.000 0.519 346 P HA 0.035 nan 4.420 nan 0.000 0.264 346 P C -0.581 176.785 177.300 0.110 0.000 1.183 346 P CA 0.575 63.733 63.100 0.097 0.000 0.763 346 P CB 1.198 32.935 31.700 0.062 0.000 0.807 347 L N 2.177 123.457 121.223 0.094 0.000 2.388 347 L HA 0.422 4.761 4.340 -0.002 0.000 0.264 347 L C 0.603 177.507 176.870 0.057 0.000 0.998 347 L CA -0.885 54.009 54.840 0.089 0.000 0.817 347 L CB 2.323 44.465 42.059 0.138 0.000 1.338 347 L HN 0.256 nan 8.230 nan 0.000 0.414 348 E N 1.376 121.605 120.200 0.049 0.000 2.277 348 E HA 0.219 4.568 4.350 -0.002 0.000 0.274 348 E C -0.735 175.888 176.600 0.038 0.000 1.022 348 E CA -0.945 55.473 56.400 0.031 0.000 0.853 348 E CB 1.678 31.392 29.700 0.023 0.000 1.086 348 E HN 0.314 nan 8.360 nan 0.000 0.397 349 K N 0.787 121.199 120.400 0.020 0.000 2.513 349 K HA -0.179 4.140 4.320 -0.002 0.000 0.275 349 K C 0.816 177.452 176.600 0.060 0.000 1.025 349 K CA 1.415 57.721 56.287 0.032 0.000 1.125 349 K CB -0.213 32.291 32.500 0.007 0.000 0.843 349 K HN 0.798 nan 8.250 nan 0.000 0.486 350 G N 3.153 112.034 108.800 0.136 0.000 2.258 350 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.233 350 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.233 350 G C -0.414 174.572 174.900 0.143 0.000 1.006 350 G CA 0.125 45.301 45.100 0.128 0.000 0.620 350 G HN 0.747 nan 8.290 nan 0.000 0.511 351 D N 1.573 122.047 120.400 0.124 0.000 2.493 351 D HA 0.350 4.989 4.640 -0.002 0.000 0.240 351 D C 0.662 177.033 176.300 0.118 0.000 1.142 351 D CA 0.500 54.558 54.000 0.096 0.000 0.872 351 D CB 0.828 41.676 40.800 0.080 0.000 1.173 351 D HN 0.634 nan 8.370 nan 0.000 0.467 352 E N 2.588 122.817 120.200 0.048 0.000 2.259 352 E HA 0.304 4.653 4.350 -0.002 0.000 0.281 352 E C -0.853 175.682 176.600 -0.109 0.000 1.027 352 E CA -0.535 55.869 56.400 0.006 0.000 0.838 352 E CB 0.590 30.269 29.700 -0.036 0.000 1.066 352 E HN 0.352 nan 8.360 nan 0.000 0.401 353 L N 4.676 125.809 121.223 -0.150 0.000 2.346 353 L HA 0.496 4.835 4.340 -0.002 0.000 0.276 353 L C -0.349 176.303 176.870 -0.364 0.000 1.006 353 L CA -1.073 53.591 54.840 -0.293 0.000 0.817 353 L CB 1.703 43.560 42.059 -0.337 0.000 1.272 353 L HN 0.641 nan 8.230 nan 0.000 0.421 354 M N 2.948 122.242 119.600 -0.509 0.000 2.311 354 M HA 0.439 4.918 4.480 -0.002 0.000 0.325 354 M C -1.201 174.822 176.300 -0.463 0.000 1.061 354 M CA -0.365 54.632 55.300 -0.505 0.000 0.957 354 M CB 1.830 34.028 32.600 -0.670 0.000 1.646 354 M HN 0.210 nan 8.290 nan 0.000 0.434 355 V N 6.276 125.836 119.914 -0.591 0.000 2.408 355 V HA 0.244 4.363 4.120 -0.002 0.000 0.267 355 V C -0.369 175.460 176.094 -0.442 0.000 1.047 355 V CA -0.646 61.272 62.300 -0.638 0.000 0.937 355 V CB 0.756 31.872 31.823 -1.178 0.000 0.999 355 V HN 0.629 nan 8.190 nan 0.000 0.472 356 L N 6.820 127.899 121.223 -0.241 0.000 2.404 356 L HA 0.335 4.674 4.340 -0.002 0.000 0.277 356 L C 1.136 177.886 176.870 -0.200 0.000 1.184 356 L CA 0.584 55.337 54.840 -0.145 0.000 1.013 356 L CB 0.121 42.148 42.059 -0.054 0.000 1.318 356 L HN 0.562 nan 8.230 nan 0.000 0.435 357 I N 3.811 124.235 120.570 -0.243 0.000 2.226 357 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 357 I C -0.464 175.370 176.117 -0.472 0.000 1.100 357 I CA 0.985 62.066 61.300 -0.366 0.000 1.374 357 I CB -1.062 36.746 38.000 -0.320 0.000 1.057 357 I HN 0.470 nan 8.210 nan 0.000 0.413 358 P HA -0.160 nan 4.420 nan 0.000 0.218 358 P C 1.572 178.727 177.300 -0.243 0.000 1.148 358 P CA 1.190 64.106 63.100 -0.306 0.000 0.822 358 P CB -0.018 31.524 31.700 -0.263 0.000 0.784 359 Q N -0.928 118.772 119.800 -0.168 0.000 2.096 359 Q HA -0.064 4.275 4.340 -0.002 0.000 0.197 359 Q C 2.108 178.079 176.000 -0.049 0.000 0.964 359 Q CA 0.860 56.610 55.803 -0.089 0.000 0.838 359 Q CB -1.329 27.386 28.738 -0.039 0.000 0.906 359 Q HN 0.217 nan 8.270 nan 0.000 0.444 360 L N 0.622 121.796 121.223 -0.080 0.000 2.043 360 L HA -0.207 4.132 4.340 -0.002 0.000 0.212 360 L C 1.719 178.711 176.870 0.204 0.000 1.075 360 L CA 1.968 56.825 54.840 0.029 0.000 0.752 360 L CB -0.611 41.428 42.059 -0.033 0.000 0.891 360 L HN 0.335 nan 8.230 nan 0.000 0.432 361 H N -1.382 117.684 119.070 -0.005 0.000 2.563 361 H HA 0.090 4.645 4.556 -0.001 0.000 0.272 361 H C 1.089 176.151 175.328 -0.444 0.000 1.005 361 H CA 0.060 55.982 56.048 -0.211 0.000 1.171 361 H CB 0.180 29.781 29.762 -0.268 0.000 1.351 361 H HN 0.344 nan 8.280 nan 0.000 0.602 362 R N 0.434 120.906 120.500 -0.047 0.000 2.565 362 R HA 0.012 4.351 4.340 -0.002 0.000 0.347 362 R C -0.347 176.019 176.300 0.110 0.000 1.010 362 R CA -0.196 55.877 56.100 -0.046 0.000 1.126 362 R CB 0.715 30.960 30.300 -0.090 0.000 1.331 362 R HN 0.110 nan 8.270 nan 0.000 0.552 363 D N 1.741 122.293 120.400 0.254 0.000 2.346 363 D HA -0.003 4.636 4.640 -0.002 0.000 0.260 363 D C 0.531 176.974 176.300 0.240 0.000 1.252 363 D CA 0.409 54.542 54.000 0.221 0.000 0.895 363 D CB 0.965 41.902 40.800 0.229 0.000 1.097 363 D HN 0.007 nan 8.370 nan 0.000 0.489 364 K N 1.534 122.017 120.400 0.139 0.000 2.283 364 K HA -0.108 4.211 4.320 -0.002 0.000 0.202 364 K C 1.871 178.511 176.600 0.067 0.000 1.048 364 K CA 1.318 57.672 56.287 0.112 0.000 0.948 364 K CB -0.041 32.500 32.500 0.069 0.000 0.742 364 K HN 0.546 nan 8.250 nan 0.000 0.458 365 T N -0.636 113.947 114.554 0.047 0.000 2.962 365 T HA -0.042 4.307 4.350 -0.002 0.000 0.270 365 T C 1.726 176.395 174.700 -0.052 0.000 1.088 365 T CA 0.658 62.759 62.100 0.003 0.000 1.127 365 T CB -0.021 68.851 68.868 0.007 0.000 0.883 365 T HN -0.039 nan 8.240 nan 0.000 0.493 366 I N -1.199 119.323 120.570 -0.080 0.000 2.685 366 I HA 0.241 4.410 4.170 -0.002 0.000 0.251 366 I C 1.756 177.635 176.117 -0.396 0.000 1.102 366 I CA 0.432 61.549 61.300 -0.305 0.000 1.442 366 I CB -1.017 36.703 38.000 -0.466 0.000 1.194 366 I HN 0.320 nan 8.210 nan 0.000 0.448 367 W N 1.618 122.887 121.300 -0.051 0.000 3.077 367 W HA 0.404 5.064 4.660 -0.001 0.000 0.266 367 W C 1.396 177.869 176.519 -0.078 0.000 1.300 367 W CA 0.998 58.292 57.345 -0.084 0.000 1.586 367 W CB -0.036 29.377 29.460 -0.078 0.000 1.103 367 W HN 0.298 nan 8.180 nan 0.000 0.652 368 G N 1.637 110.492 108.800 0.092 0.000 2.698 368 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.225 368 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.225 368 G C -0.204 174.738 174.900 0.069 0.000 1.345 368 G CA -0.053 45.079 45.100 0.053 0.000 0.871 368 G HN 0.197 nan 8.290 nan 0.000 0.540 369 D N -0.954 119.472 120.400 0.043 0.000 2.388 369 D HA 0.347 4.986 4.640 -0.002 0.000 0.221 369 D C 0.370 176.690 176.300 0.032 0.000 1.133 369 D CA 0.376 54.399 54.000 0.038 0.000 0.831 369 D CB 0.422 41.238 40.800 0.027 0.000 0.962 369 D HN 0.415 nan 8.370 nan 0.000 0.502 370 D N 0.085 120.505 120.400 0.033 0.000 3.010 370 D HA 0.035 4.674 4.640 -0.002 0.000 0.347 370 D C 1.721 178.023 176.300 0.003 0.000 1.340 370 D CA -0.222 53.791 54.000 0.021 0.000 0.858 370 D CB 1.243 42.055 40.800 0.020 0.000 1.111 370 D HN 0.071 nan 8.370 nan 0.000 0.482 371 V N -1.789 118.124 119.914 -0.002 0.000 2.720 371 V HA -0.128 3.991 4.120 -0.002 0.000 0.256 371 V C 1.555 177.589 176.094 -0.099 0.000 1.082 371 V CA 1.303 63.569 62.300 -0.057 0.000 1.101 371 V CB -0.054 31.739 31.823 -0.049 0.000 0.693 371 V HN 0.126 nan 8.190 nan 0.000 0.479 372 E N 0.256 120.432 120.200 -0.041 0.000 2.478 372 E HA 0.134 4.483 4.350 -0.002 0.000 0.194 372 E C 0.714 177.329 176.600 0.025 0.000 1.045 372 E CA 0.089 56.480 56.400 -0.014 0.000 0.868 372 E CB 0.065 29.788 29.700 0.039 0.000 0.885 372 E HN 0.732 nan 8.360 nan 0.000 0.505 373 E N 0.220 120.426 120.200 0.009 0.000 2.349 373 E HA 0.099 4.448 4.350 -0.002 0.000 0.265 373 E C -0.511 176.093 176.600 0.008 0.000 1.064 373 E CA -0.468 55.961 56.400 0.048 0.000 0.886 373 E CB 0.774 30.496 29.700 0.036 0.000 1.036 373 E HN -0.062 nan 8.360 nan 0.000 0.413 374 F N 2.789 122.681 119.950 -0.097 0.000 2.368 374 F HA 0.216 4.743 4.527 -0.000 0.000 0.362 374 F C 0.012 175.765 175.800 -0.078 0.000 1.137 374 F CA -0.378 57.505 58.000 -0.195 0.000 1.161 374 F CB 0.218 39.087 39.000 -0.219 0.000 1.265 374 F HN 0.142 nan 8.300 nan 0.000 0.530 375 R N 6.997 127.206 120.500 -0.486 0.000 2.513 375 R HA 0.231 4.570 4.340 -0.002 0.000 0.283 375 R C -2.283 173.801 176.300 -0.359 0.000 1.535 375 R CA -1.499 54.425 56.100 -0.294 0.000 1.315 375 R CB 0.994 31.217 30.300 -0.128 0.000 1.163 375 R HN 0.350 nan 8.270 nan 0.000 0.573 376 P HA -0.159 nan 4.420 nan 0.000 0.219 376 P C 0.349 177.604 177.300 -0.076 0.000 1.146 376 P CA 1.056 63.944 63.100 -0.352 0.000 0.808 376 P CB 0.418 31.778 31.700 -0.566 0.000 0.779 377 E N -0.674 119.533 120.200 0.012 0.000 2.333 377 E HA -0.132 4.217 4.350 -0.002 0.000 0.198 377 E C 1.801 178.391 176.600 -0.016 0.000 1.007 377 E CA 0.626 57.066 56.400 0.068 0.000 0.845 377 E CB -0.627 29.129 29.700 0.093 0.000 0.766 377 E HN 0.239 nan 8.360 nan 0.000 0.507 378 R N -0.490 119.956 120.500 -0.090 0.000 2.185 378 R HA -0.154 4.185 4.340 -0.002 0.000 0.247 378 R C 0.795 176.846 176.300 -0.415 0.000 1.159 378 R CA 1.168 57.127 56.100 -0.236 0.000 0.988 378 R CB -0.276 29.827 30.300 -0.328 0.000 0.871 378 R HN 0.222 nan 8.270 nan 0.000 0.458 379 F N -0.260 119.626 119.950 -0.107 0.000 2.641 379 F HA 0.110 4.636 4.527 -0.001 0.000 0.302 379 F C 1.816 177.579 175.800 -0.062 0.000 1.098 379 F CA -0.290 57.640 58.000 -0.115 0.000 1.318 379 F CB 0.323 39.212 39.000 -0.185 0.000 1.035 379 F HN -0.073 nan 8.300 nan 0.000 0.551 380 E N 1.229 121.465 120.200 0.061 0.000 2.130 380 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 380 E C 0.427 177.056 176.600 0.048 0.000 0.998 380 E CA 1.399 57.840 56.400 0.069 0.000 0.806 380 E CB -0.084 29.647 29.700 0.051 0.000 0.738 380 E HN 0.089 nan 8.360 nan 0.000 0.459 381 N N -0.609 118.098 118.700 0.011 0.000 2.690 381 N HA 0.150 4.889 4.740 -0.002 0.000 0.255 381 N C -2.327 173.177 175.510 -0.009 0.000 1.195 381 N CA -1.392 51.663 53.050 0.007 0.000 0.790 381 N CB 1.548 40.029 38.487 -0.009 0.000 1.216 381 N HN 0.011 nan 8.380 nan 0.000 0.528 382 P HA -0.043 nan 4.420 nan 0.000 0.220 382 P C 0.473 177.781 177.300 0.013 0.000 1.148 382 P CA 0.724 63.850 63.100 0.044 0.000 0.803 382 P CB 0.186 31.962 31.700 0.127 0.000 0.782 383 S N -0.092 115.616 115.700 0.013 0.000 2.988 383 S HA 0.258 4.727 4.470 -0.002 0.000 0.237 383 S C 1.229 175.811 174.600 -0.030 0.000 0.989 383 S CA 0.585 58.785 58.200 0.000 0.000 1.054 383 S CB -0.823 62.381 63.200 0.007 0.000 0.818 383 S HN 0.288 nan 8.310 nan 0.000 0.526 384 A N 0.433 123.216 122.820 -0.060 0.000 2.504 384 A HA 0.452 4.771 4.320 -0.002 0.000 0.263 384 A C -0.028 177.458 177.584 -0.164 0.000 0.885 384 A CA -0.478 51.500 52.037 -0.098 0.000 1.086 384 A CB 0.293 nan 19.000 nan 0.000 1.203 384 A HN 0.436 nan 8.150 nan 0.000 0.496 385 I N 1.915 122.387 120.570 -0.163 0.000 2.359 385 I HA 0.369 4.538 4.170 -0.002 0.000 0.294 385 I C -2.111 173.906 176.117 -0.165 0.000 0.987 385 I CA -2.132 59.016 61.300 -0.254 0.000 1.225 385 I CB 1.664 39.514 38.000 -0.250 0.000 1.366 385 I HN 0.099 nan 8.210 nan 0.000 0.466 386 P HA -0.010 nan 4.420 nan 0.000 0.269 386 P C -0.990 176.274 177.300 -0.060 0.000 1.217 386 P CA -0.411 62.614 63.100 -0.125 0.000 0.783 386 P CB 0.267 31.878 31.700 -0.147 0.000 0.898 387 Q N 2.660 122.416 119.800 -0.073 0.000 2.352 387 Q HA 0.012 4.351 4.340 -0.002 0.000 0.260 387 Q C -0.006 175.940 176.000 -0.090 0.000 0.976 387 Q CA 0.007 55.721 55.803 -0.148 0.000 0.881 387 Q CB -0.232 28.347 28.738 -0.264 0.000 1.235 387 Q HN 0.698 nan 8.270 nan 0.000 0.419 388 H N 0.793 119.938 119.070 0.126 0.000 3.395 388 H HA -0.242 4.314 4.556 -0.001 0.000 0.222 388 H C 0.793 176.237 175.328 0.192 0.000 1.099 388 H CA 0.890 57.026 56.048 0.147 0.000 1.182 388 H CB -1.452 28.371 29.762 0.101 0.000 1.188 388 H HN 0.750 nan 8.280 nan 0.000 0.317 389 A N 0.210 123.201 122.820 0.285 0.000 1.975 389 A HA 0.187 4.506 4.320 -0.002 0.000 0.215 389 A C 0.537 178.536 177.584 0.691 0.000 1.170 389 A CA 0.909 53.154 52.037 0.346 0.000 0.656 389 A CB 0.300 19.334 19.000 0.057 0.000 0.821 389 A HN 0.265 nan 8.150 nan 0.000 0.449 390 F N 0.427 120.645 119.950 0.447 0.000 2.500 390 F HA 0.530 5.057 4.527 -0.000 0.000 0.349 390 F C -0.183 175.886 175.800 0.448 0.000 1.127 390 F CA -1.067 57.211 58.000 0.464 0.000 0.998 390 F CB 1.322 40.573 39.000 0.418 0.000 1.237 390 F HN -0.088 nan 8.300 nan 0.000 0.439 391 K N 7.239 127.821 120.400 0.302 0.000 3.278 391 K HA 0.197 4.516 4.320 -0.002 0.000 0.200 391 K C -2.174 174.391 176.600 -0.058 0.000 1.107 391 K CA -1.134 55.221 56.287 0.112 0.000 0.923 391 K CB 0.857 33.512 32.500 0.258 0.000 0.787 391 K HN 0.306 nan 8.250 nan 0.000 0.481 392 P HA -0.095 nan 4.420 nan 0.000 0.225 392 P C 0.302 177.233 177.300 -0.615 0.000 1.148 392 P CA 0.907 63.719 63.100 -0.481 0.000 0.779 392 P CB 0.073 31.297 31.700 -0.794 0.000 0.780 393 F N -0.409 119.473 119.950 -0.114 0.000 2.668 393 F HA 0.465 4.990 4.527 -0.002 0.000 0.301 393 F C 1.708 177.392 175.800 -0.193 0.000 1.106 393 F CA 0.415 58.356 58.000 -0.098 0.000 1.289 393 F CB 0.010 38.974 39.000 -0.060 0.000 1.006 393 F HN 0.046 nan 8.300 nan 0.000 0.535 394 G N 1.387 110.065 108.800 -0.203 0.000 2.568 394 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.222 394 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.222 394 G C -1.090 173.510 174.900 -0.501 0.000 1.321 394 G CA -0.496 44.163 45.100 -0.735 0.000 0.893 394 G HN 0.437 nan 8.290 nan 0.000 0.569 395 N N -0.151 118.207 118.700 -0.569 0.000 2.235 395 N HA 0.690 5.429 4.740 -0.002 0.000 0.293 395 N C 0.669 176.085 175.510 -0.156 0.000 1.083 395 N CA 1.700 54.608 53.050 -0.237 0.000 0.801 395 N CB 1.570 39.951 38.487 -0.176 0.000 1.559 395 N HN 2.459 nan 8.380 nan 0.000 0.472 396 G N 2.063 110.841 108.800 -0.036 0.000 2.550 396 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.277 396 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.277 396 G C 0.582 175.464 174.900 -0.031 0.000 1.190 396 G CA 0.686 45.777 45.100 -0.014 0.000 0.971 396 G HN 0.825 nan 8.290 nan 0.000 0.559 397 Q N -0.000 119.769 119.800 -0.051 0.000 2.378 397 Q HA 0.123 4.462 4.340 -0.002 0.000 0.205 397 Q C 1.666 177.611 176.000 -0.091 0.000 0.954 397 Q CA 1.071 56.859 55.803 -0.024 0.000 0.901 397 Q CB 0.130 28.887 28.738 0.032 0.000 0.981 397 Q HN 0.457 nan 8.270 nan 0.000 0.483 398 R N 1.011 121.366 120.500 -0.241 0.000 2.568 398 R HA 0.413 4.752 4.340 -0.002 0.000 0.288 398 R C -0.051 176.092 176.300 -0.262 0.000 1.077 398 R CA 0.277 56.185 56.100 -0.320 0.000 1.102 398 R CB 0.155 30.157 30.300 -0.496 0.000 1.278 398 R HN 0.278 nan 8.270 nan 0.000 0.560 399 A N 0.365 123.095 122.820 -0.150 0.000 2.313 399 A HA 0.116 4.435 4.320 -0.002 0.000 0.261 399 A C 0.275 177.823 177.584 -0.059 0.000 1.090 399 A CA -0.483 51.478 52.037 -0.127 0.000 0.807 399 A CB 0.478 19.450 19.000 -0.048 0.000 1.055 399 A HN 0.483 nan 8.150 nan 0.000 0.492 400 C N 2.050 121.349 119.300 -0.003 0.000 2.409 400 C HA 0.008 4.467 4.460 -0.002 0.000 0.398 400 C C 1.770 176.741 174.990 -0.032 0.000 1.507 400 C CA 0.435 59.478 59.018 0.042 0.000 1.460 400 C CB -2.163 25.722 27.740 0.242 0.000 2.472 400 C HN 0.755 nan 8.230 nan 0.000 0.614 401 I N 4.613 125.140 120.570 -0.071 0.000 2.546 401 I HA 0.060 4.229 4.170 -0.002 0.000 0.255 401 I C 2.004 177.825 176.117 -0.493 0.000 1.163 401 I CA 1.631 62.813 61.300 -0.198 0.000 1.457 401 I CB -0.048 37.854 38.000 -0.163 0.000 1.092 401 I HN 0.895 nan 8.210 nan 0.000 0.434 402 G N -0.066 108.506 108.800 -0.379 0.000 3.314 402 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.238 402 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.238 402 G C 1.144 176.033 174.900 -0.018 0.000 1.184 402 G CA -0.138 44.791 45.100 -0.286 0.000 0.806 402 G HN 0.436 nan 8.290 nan 0.000 0.536 403 Q N -0.003 119.687 119.800 -0.182 0.000 2.045 403 Q HA -0.258 4.081 4.340 -0.002 0.000 0.206 403 Q C 2.307 178.180 176.000 -0.211 0.000 0.991 403 Q CA 2.013 57.502 55.803 -0.522 0.000 0.851 403 Q CB 0.028 28.263 28.738 -0.839 0.000 0.911 403 Q HN 0.445 nan 8.270 nan 0.000 0.418 404 Q N -0.562 119.233 119.800 -0.007 0.000 2.172 404 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 404 Q C 1.554 177.718 176.000 0.274 0.000 0.964 404 Q CA 1.273 57.147 55.803 0.119 0.000 0.855 404 Q CB -0.279 28.550 28.738 0.151 0.000 0.918 404 Q HN 0.436 nan 8.270 nan 0.000 0.444 405 F N 0.791 120.867 119.950 0.210 0.000 2.084 405 F HA -0.105 4.421 4.527 -0.002 0.000 0.296 405 F C 2.054 177.998 175.800 0.240 0.000 1.111 405 F CA 1.238 59.407 58.000 0.282 0.000 1.224 405 F CB -0.507 38.708 39.000 0.358 0.000 0.991 405 F HN 0.061 nan 8.300 nan 0.000 0.471 406 A N 0.884 124.012 122.820 0.514 0.000 1.873 406 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 406 A C 2.283 180.026 177.584 0.265 0.000 1.193 406 A CA 2.196 54.469 52.037 0.393 0.000 0.629 406 A CB -1.370 17.876 19.000 0.410 0.000 0.826 406 A HN 0.513 nan 8.150 nan 0.000 0.447 407 L N -2.001 119.354 121.223 0.221 0.000 2.093 407 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 407 L C 2.631 179.584 176.870 0.138 0.000 1.085 407 L CA 1.709 56.655 54.840 0.178 0.000 0.755 407 L CB -0.594 41.547 42.059 0.136 0.000 0.904 407 L HN 0.636 nan 8.230 nan 0.000 0.435 408 H N -0.036 119.071 119.070 0.061 0.000 2.363 408 H HA -0.181 4.373 4.556 -0.002 0.000 0.301 408 H C 2.241 177.573 175.328 0.006 0.000 1.074 408 H CA 1.892 57.957 56.048 0.028 0.000 1.354 408 H CB 0.243 30.029 29.762 0.040 0.000 1.397 408 H HN 0.283 nan 8.280 nan 0.000 0.516 409 E N -0.060 120.149 120.200 0.014 0.000 2.038 409 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 409 E C 2.297 178.896 176.600 -0.002 0.000 1.000 409 E CA 1.151 57.526 56.400 -0.042 0.000 0.803 409 E CB -0.289 29.384 29.700 -0.044 0.000 0.750 409 E HN 0.558 nan 8.360 nan 0.000 0.448 410 A N 0.127 122.985 122.820 0.063 0.000 1.908 410 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 410 A C 2.396 180.014 177.584 0.055 0.000 1.181 410 A CA 2.177 54.269 52.037 0.091 0.000 0.627 410 A CB -0.951 18.138 19.000 0.148 0.000 0.818 410 A HN 0.378 nan 8.150 nan 0.000 0.445 411 T N -0.074 114.485 114.554 0.009 0.000 2.770 411 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 411 T C 1.858 176.534 174.700 -0.041 0.000 1.039 411 T CA 1.316 63.409 62.100 -0.012 0.000 1.142 411 T CB -0.395 68.445 68.868 -0.048 0.000 0.868 411 T HN 0.351 nan 8.240 nan 0.000 0.435 412 L N 1.576 122.722 121.223 -0.128 0.000 1.990 412 L HA -0.093 4.246 4.340 -0.002 0.000 0.213 412 L C 2.404 179.270 176.870 -0.007 0.000 1.072 412 L CA 1.782 56.565 54.840 -0.095 0.000 0.755 412 L CB -0.904 41.059 42.059 -0.160 0.000 0.889 412 L HN 0.073 nan 8.230 nan 0.000 0.432 413 V N -0.644 119.273 119.914 0.004 0.000 2.270 413 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 413 V C 2.504 178.652 176.094 0.089 0.000 1.043 413 V CA 1.705 64.026 62.300 0.035 0.000 1.014 413 V CB -0.723 31.121 31.823 0.036 0.000 0.645 413 V HN 0.511 nan 8.190 nan 0.000 0.447 414 L N 1.320 122.603 121.223 0.100 0.000 2.042 414 L HA -0.055 4.284 4.340 -0.002 0.000 0.210 414 L C 2.348 179.317 176.870 0.164 0.000 1.076 414 L CA 2.367 57.292 54.840 0.141 0.000 0.749 414 L CB -1.411 40.726 42.059 0.131 0.000 0.893 414 L HN 0.298 nan 8.230 nan 0.000 0.432 415 G N -0.827 108.046 108.800 0.122 0.000 2.446 415 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 415 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 415 G C 1.568 176.561 174.900 0.154 0.000 1.168 415 G CA 1.158 46.331 45.100 0.123 0.000 0.771 415 G HN 0.412 nan 8.290 nan 0.000 0.551 416 M N -0.298 119.399 119.600 0.162 0.000 2.159 416 M HA 0.036 4.515 4.480 -0.002 0.000 0.263 416 M C 2.752 179.273 176.300 0.367 0.000 1.063 416 M CA 1.268 56.713 55.300 0.242 0.000 1.110 416 M CB -0.321 32.388 32.600 0.180 0.000 1.374 416 M HN 0.220 nan 8.290 nan 0.000 0.411 417 M N -0.009 119.820 119.600 0.381 0.000 2.080 417 M HA -0.222 4.257 4.480 -0.002 0.000 0.260 417 M C 2.037 178.767 176.300 0.716 0.000 1.068 417 M CA 1.689 57.389 55.300 0.666 0.000 1.109 417 M CB -0.434 32.522 32.600 0.593 0.000 1.342 417 M HN 0.256 nan 8.290 nan 0.000 0.405 418 L N -0.441 121.066 121.223 0.473 0.000 2.156 418 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 418 L C 2.532 179.535 176.870 0.223 0.000 1.095 418 L CA 0.945 56.026 54.840 0.402 0.000 0.770 418 L CB -0.528 41.703 42.059 0.288 0.000 0.914 418 L HN 0.296 nan 8.230 nan 0.000 0.439 419 K N -0.541 119.928 120.400 0.115 0.000 2.025 419 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 419 K C 1.990 178.434 176.600 -0.260 0.000 1.049 419 K CA 1.307 57.528 56.287 -0.109 0.000 0.933 419 K CB -0.012 32.341 32.500 -0.245 0.000 0.714 419 K HN 0.389 nan 8.250 nan 0.000 0.438 420 H N -1.556 117.453 119.070 -0.102 0.000 2.551 420 H HA 0.113 4.668 4.556 -0.001 0.000 0.266 420 H C -0.243 174.580 175.328 -0.841 0.000 0.964 420 H CA 0.519 56.274 56.048 -0.489 0.000 1.180 420 H CB 0.338 29.698 29.762 -0.670 0.000 1.408 420 H HN 0.022 nan 8.280 nan 0.000 0.563 421 F N 0.093 120.063 119.950 0.033 0.000 2.626 421 F HA 0.284 4.810 4.527 -0.002 0.000 0.311 421 F C -0.176 175.436 175.800 -0.313 0.000 1.088 421 F CA -1.180 56.682 58.000 -0.230 0.000 0.949 421 F CB 1.699 40.353 39.000 -0.577 0.000 1.322 421 F HN -0.240 nan 8.300 nan 0.000 0.461 422 D N 1.379 121.699 120.400 -0.133 0.000 2.193 422 D HA 0.362 5.001 4.640 -0.002 0.000 0.244 422 D C -1.105 175.016 176.300 -0.298 0.000 1.064 422 D CA -0.047 53.889 54.000 -0.106 0.000 0.845 422 D CB 1.740 42.533 40.800 -0.012 0.000 1.148 422 D HN 0.132 nan 8.370 nan 0.000 0.464 423 F N 1.044 121.057 119.950 0.105 0.000 2.421 423 F HA 0.244 4.770 4.527 -0.002 0.000 0.337 423 F C 0.916 176.737 175.800 0.036 0.000 1.105 423 F CA -0.633 57.392 58.000 0.043 0.000 1.049 423 F CB 1.547 40.579 39.000 0.054 0.000 1.139 423 F HN 0.129 nan 8.300 nan 0.000 0.479 424 E N 2.001 122.308 120.200 0.178 0.000 2.191 424 E HA 0.108 4.457 4.350 -0.002 0.000 0.263 424 E C -1.484 175.232 176.600 0.193 0.000 0.881 424 E CA -0.742 55.743 56.400 0.142 0.000 0.757 424 E CB 1.254 30.998 29.700 0.074 0.000 1.147 424 E HN 0.533 nan 8.360 nan 0.000 0.414 425 D N 3.459 123.960 120.400 0.168 0.000 2.498 425 D HA -0.005 4.634 4.640 -0.002 0.000 0.229 425 D C 0.902 177.269 176.300 0.113 0.000 1.188 425 D CA 0.146 54.238 54.000 0.153 0.000 1.028 425 D CB -0.127 40.745 40.800 0.119 0.000 1.087 425 D HN 0.612 nan 8.370 nan 0.000 0.510 426 H N -0.477 118.600 119.070 0.011 0.000 2.502 426 H HA 0.003 4.557 4.556 -0.002 0.000 0.283 426 H C 1.488 176.812 175.328 -0.006 0.000 1.015 426 H CA 1.181 57.225 56.048 -0.007 0.000 1.298 426 H CB 0.049 29.789 29.762 -0.036 0.000 1.411 426 H HN 0.221 nan 8.280 nan 0.000 0.556 427 T N -2.486 111.775 114.554 -0.489 0.000 3.122 427 T HA 0.017 4.366 4.350 -0.002 0.000 0.250 427 T C 0.659 175.303 174.700 -0.093 0.000 1.067 427 T CA 0.040 61.965 62.100 -0.292 0.000 0.966 427 T CB -0.651 68.001 68.868 -0.360 0.000 1.002 427 T HN 0.464 nan 8.240 nan 0.000 0.542 428 N N 1.312 119.991 118.700 -0.034 0.000 2.686 428 N HA -0.248 4.491 4.740 -0.002 0.000 0.261 428 N C -0.499 175.034 175.510 0.037 0.000 1.001 428 N CA 0.210 53.266 53.050 0.010 0.000 0.764 428 N CB -2.311 36.170 38.487 -0.009 0.000 0.898 428 N HN 0.791 nan 8.380 nan 0.000 0.544 429 Y N 0.642 120.932 120.300 -0.016 0.000 2.810 429 Y HA 0.034 4.583 4.550 -0.002 0.000 0.332 429 Y C 0.745 176.668 175.900 0.038 0.000 1.243 429 Y CA 0.334 58.450 58.100 0.027 0.000 1.537 429 Y CB 0.392 38.955 38.460 0.173 0.000 1.265 429 Y HN 0.349 nan 8.280 nan 0.000 0.572 430 E N 6.404 126.177 120.200 -0.713 0.000 2.146 430 E HA 0.243 4.592 4.350 -0.002 0.000 0.282 430 E C -1.206 174.683 176.600 -1.185 0.000 0.989 430 E CA -1.115 54.879 56.400 -0.677 0.000 0.799 430 E CB 0.680 30.159 29.700 -0.368 0.000 1.088 430 E HN 0.731 nan 8.360 nan 0.000 0.397 431 L N 4.951 125.688 121.223 -0.809 0.000 2.584 431 L HA 0.061 4.400 4.340 -0.002 0.000 0.272 431 L C -0.791 175.773 176.870 -0.510 0.000 1.195 431 L CA 1.011 55.397 54.840 -0.758 0.000 0.920 431 L CB 0.430 42.072 42.059 -0.695 0.000 1.173 431 L HN 0.474 nan 8.230 nan 0.000 0.489 432 D N 5.505 125.693 120.400 -0.354 0.000 2.542 432 D HA 0.329 4.968 4.640 -0.002 0.000 0.252 432 D C -0.883 175.291 176.300 -0.210 0.000 1.222 432 D CA -0.210 53.652 54.000 -0.230 0.000 0.895 432 D CB 0.777 41.496 40.800 -0.135 0.000 1.207 432 D HN 0.453 nan 8.370 nan 0.000 0.558 433 I N 3.543 123.959 120.570 -0.257 0.000 2.307 433 I HA 0.229 4.398 4.170 -0.002 0.000 0.289 433 I C 0.603 176.625 176.117 -0.158 0.000 1.021 433 I CA -0.746 60.401 61.300 -0.255 0.000 1.224 433 I CB 1.139 38.893 38.000 -0.410 0.000 1.376 433 I HN 0.112 nan 8.210 nan 0.000 0.470 434 K N 6.732 127.060 120.400 -0.121 0.000 2.205 434 K HA 0.333 4.652 4.320 -0.002 0.000 0.279 434 K C -0.531 176.042 176.600 -0.045 0.000 1.027 434 K CA -0.376 55.866 56.287 -0.075 0.000 0.932 434 K CB 0.915 33.376 32.500 -0.065 0.000 1.032 434 K HN 0.531 nan 8.250 nan 0.000 0.466 435 E N 2.197 122.380 120.200 -0.028 0.000 2.176 435 E HA 0.140 4.489 4.350 -0.002 0.000 0.267 435 E C -0.873 175.729 176.600 0.003 0.000 0.893 435 E CA -0.594 55.804 56.400 -0.003 0.000 0.761 435 E CB 1.798 31.497 29.700 -0.002 0.000 1.133 435 E HN 0.663 nan 8.360 nan 0.000 0.409 436 T N 0.160 114.723 114.554 0.015 0.000 3.624 436 T HA 0.241 4.590 4.350 -0.002 0.000 0.244 436 T C 0.397 175.118 174.700 0.035 0.000 1.063 436 T CA -0.628 61.486 62.100 0.023 0.000 1.252 436 T CB -0.907 67.972 68.868 0.018 0.000 1.021 436 T HN 0.509 nan 8.240 nan 0.000 0.590 437 L N 0.756 122.004 121.223 0.041 0.000 4.060 437 L HA -0.182 4.157 4.340 -0.002 0.000 0.467 437 L C 0.409 177.297 176.870 0.029 0.000 1.157 437 L CA 0.724 55.592 54.840 0.047 0.000 0.719 437 L CB -2.883 39.213 42.059 0.060 0.000 1.606 437 L HN 0.858 nan 8.230 nan 0.000 0.822 438 T N -3.283 111.291 114.554 0.033 0.000 2.749 438 T HA 0.779 5.128 4.350 -0.002 0.000 0.310 438 T C -0.564 174.179 174.700 0.071 0.000 1.496 438 T CA -1.237 60.891 62.100 0.047 0.000 1.006 438 T CB 1.612 70.491 68.868 0.019 0.000 1.457 438 T HN 0.187 nan 8.240 nan 0.000 0.497 439 L N 1.290 122.591 121.223 0.131 0.000 2.334 439 L HA 0.800 5.139 4.340 -0.002 0.000 0.276 439 L C -0.247 176.742 176.870 0.199 0.000 1.014 439 L CA -1.002 53.949 54.840 0.185 0.000 0.815 439 L CB 1.793 44.036 42.059 0.307 0.000 1.268 439 L HN 0.891 nan 8.230 nan 0.000 0.428 440 K N 1.507 121.905 120.400 -0.005 0.000 2.546 440 K HA 0.521 4.840 4.320 -0.002 0.000 0.264 440 K C -3.051 173.238 176.600 -0.518 0.000 0.937 440 K CA -1.902 54.193 56.287 -0.321 0.000 0.833 440 K CB 2.408 34.802 32.500 -0.176 0.000 1.378 440 K HN 0.089 nan 8.250 nan 0.000 0.432 441 P HA 0.063 nan 4.420 nan 0.000 0.268 441 P C -0.803 176.353 177.300 -0.240 0.000 1.541 441 P CA 0.094 62.841 63.100 -0.588 0.000 1.093 441 P CB 0.348 31.538 31.700 -0.850 0.000 1.551 442 E N 2.773 122.899 120.200 -0.123 0.000 2.376 442 E HA 0.285 4.634 4.350 -0.002 0.000 0.266 442 E C 1.068 177.693 176.600 0.042 0.000 1.009 442 E CA 0.258 56.627 56.400 -0.051 0.000 0.902 442 E CB -0.363 29.311 29.700 -0.043 0.000 0.972 442 E HN 0.671 nan 8.360 nan 0.000 0.439 443 G N 4.011 112.806 108.800 -0.009 0.000 2.157 443 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.248 443 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.248 443 G C -0.168 174.651 174.900 -0.135 0.000 0.979 443 G CA 0.042 45.151 45.100 0.016 0.000 0.650 443 G HN 0.553 nan 8.290 nan 0.000 0.529 444 F N 2.378 121.953 119.950 -0.626 0.000 2.504 444 F HA 0.546 5.072 4.527 -0.002 0.000 0.369 444 F C 0.520 176.009 175.800 -0.517 0.000 1.082 444 F CA -0.910 56.409 58.000 -1.134 0.000 1.216 444 F CB 0.996 39.369 39.000 -1.044 0.000 1.108 444 F HN 0.602 nan 8.300 nan 0.000 0.554 445 V N 5.890 125.440 119.914 -0.606 0.000 2.962 445 V HA 0.925 5.044 4.120 -0.002 0.000 0.313 445 V C -0.856 174.969 176.094 -0.449 0.000 1.099 445 V CA -0.514 61.511 62.300 -0.459 0.000 0.971 445 V CB 1.018 32.707 31.823 -0.223 0.000 1.028 445 V HN 0.995 nan 8.190 nan 0.000 0.430 446 V N 0.151 119.909 119.914 -0.259 0.000 3.206 446 V HA 0.739 4.858 4.120 -0.002 0.000 0.305 446 V C -0.867 175.154 176.094 -0.122 0.000 1.257 446 V CA -1.058 61.215 62.300 -0.045 0.000 1.057 446 V CB 2.098 33.800 31.823 -0.203 0.000 1.075 446 V HN 1.025 nan 8.190 nan 0.000 0.443 447 K N 0.938 121.239 120.400 -0.165 0.000 2.207 447 K HA 0.881 5.200 4.320 -0.002 0.000 0.255 447 K C -0.700 175.749 176.600 -0.251 0.000 0.941 447 K CA -0.326 55.767 56.287 -0.323 0.000 0.825 447 K CB 2.170 34.429 32.500 -0.402 0.000 1.119 447 K HN 1.186 nan 8.250 nan 0.000 0.430 448 A N 2.806 125.399 122.820 -0.378 0.000 2.319 448 A HA 0.309 4.628 4.320 -0.002 0.000 0.310 448 A C -0.940 176.514 177.584 -0.218 0.000 1.152 448 A CA -0.647 51.092 52.037 -0.497 0.000 0.783 448 A CB 0.712 19.152 19.000 -0.932 0.000 1.184 448 A HN 0.631 nan 8.150 nan 0.000 0.474 449 K N 2.377 122.707 120.400 -0.116 0.000 2.253 449 K HA 0.342 4.661 4.320 -0.002 0.000 0.277 449 K C 0.162 176.832 176.600 0.118 0.000 1.053 449 K CA -0.103 56.189 56.287 0.007 0.000 0.892 449 K CB 0.848 33.332 32.500 -0.026 0.000 1.102 449 K HN 0.708 nan 8.250 nan 0.000 0.469 450 S N 3.385 119.192 115.700 0.178 0.000 2.549 450 S HA 0.051 4.520 4.470 -0.002 0.000 0.286 450 S C 0.680 175.243 174.600 -0.060 0.000 1.314 450 S CA 0.085 58.316 58.200 0.051 0.000 1.062 450 S CB 0.569 63.803 63.200 0.055 0.000 0.865 450 S HN 0.649 nan 8.310 nan 0.000 0.498 451 K N 2.445 122.753 120.400 -0.153 0.000 2.487 451 K HA 0.113 4.432 4.320 -0.002 0.000 0.192 451 K C -0.083 176.467 176.600 -0.083 0.000 1.027 451 K CA 0.011 56.235 56.287 -0.105 0.000 1.054 451 K CB -0.004 32.422 32.500 -0.124 0.000 0.824 451 K HN 0.570 nan 8.250 nan 0.000 0.510 452 K N 0.541 120.892 120.400 -0.082 0.000 3.239 452 K HA -0.193 4.126 4.320 -0.002 0.000 0.270 452 K C -0.771 175.810 176.600 -0.032 0.000 1.049 452 K CA 0.789 57.048 56.287 -0.046 0.000 0.769 452 K CB -2.124 30.359 32.500 -0.029 0.000 1.305 452 K HN 0.283 nan 8.250 nan 0.000 0.469 453 I N 1.570 122.133 120.570 -0.012 0.000 2.330 453 I HA 0.183 4.352 4.170 -0.002 0.000 0.289 453 I C -1.856 174.320 176.117 0.099 0.000 1.001 453 I CA -2.328 58.984 61.300 0.019 0.000 1.193 453 I CB 1.362 39.314 38.000 -0.080 0.000 1.345 453 I HN -0.118 nan 8.210 nan 0.000 0.461 454 P HA 0.002 nan 4.420 nan 0.000 0.264 454 P C -0.566 176.778 177.300 0.073 0.000 1.183 454 P CA -0.123 62.999 63.100 0.036 0.000 0.763 454 P CB 0.400 32.112 31.700 0.020 0.000 0.807 455 L N 2.157 123.381 121.223 0.001 0.000 2.472 455 L HA 0.657 4.996 4.340 -0.002 0.000 0.256 455 L C 1.191 178.059 176.870 -0.003 0.000 1.111 455 L CA -0.152 54.674 54.840 -0.023 0.000 0.800 455 L CB 0.154 42.143 42.059 -0.116 0.000 1.286 455 L HN 0.487 nan 8.230 nan 0.000 0.479 456 G N 0.000 108.798 108.800 -0.003 0.000 5.446 456 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 456 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 456 G CA 0.000 45.102 45.100 0.003 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925