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 2ij4_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANXXDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASXXXS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIKGHETTS 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 0.000 174.633 174.700 -0.112 0.000 1.109 1 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 1 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 2 I N 1.828 122.345 120.570 -0.088 0.000 3.352 2 I HA -0.064 4.106 4.170 -0.001 0.000 0.289 2 I C 1.080 177.146 176.117 -0.085 0.000 1.203 2 I CA 0.538 61.786 61.300 -0.087 0.000 1.454 2 I CB -0.378 37.601 38.000 -0.036 0.000 1.519 2 I HN 0.364 nan 8.210 nan 0.000 0.628 3 K N 5.997 126.297 120.400 -0.167 0.000 2.154 3 K HA 0.221 4.541 4.320 -0.001 0.000 0.264 3 K C 0.234 176.878 176.600 0.074 0.000 1.008 3 K CA -0.683 55.551 56.287 -0.089 0.000 0.937 3 K CB 0.918 33.291 32.500 -0.213 0.000 1.002 3 K HN 0.390 nan 8.250 nan 0.000 0.469 4 E N 2.457 122.725 120.200 0.114 0.000 2.290 4 E HA 0.015 4.365 4.350 -0.001 0.000 0.277 4 E C -0.069 176.675 176.600 0.240 0.000 1.035 4 E CA -0.109 56.380 56.400 0.149 0.000 0.873 4 E CB 0.966 30.716 29.700 0.084 0.000 1.029 4 E HN 0.405 nan 8.360 nan 0.000 0.419 5 M N 4.771 124.504 119.600 0.221 0.000 2.217 5 M HA 0.140 4.619 4.480 -0.001 0.000 0.352 5 M C -2.187 174.156 176.300 0.072 0.000 1.376 5 M CA -1.315 54.049 55.300 0.107 0.000 1.107 5 M CB 0.500 33.062 32.600 -0.065 0.000 1.723 5 M HN 0.063 nan 8.290 nan 0.000 0.461 6 P HA 0.047 nan 4.420 nan 0.000 0.268 6 P C -1.764 175.608 177.300 0.120 0.000 1.208 6 P CA -0.012 63.142 63.100 0.091 0.000 0.777 6 P CB 0.470 32.234 31.700 0.106 0.000 0.875 7 Q N 2.099 121.954 119.800 0.092 0.000 2.320 7 Q HA 0.380 4.720 4.340 -0.001 0.000 0.272 7 Q C -2.749 173.270 176.000 0.033 0.000 1.023 7 Q CA -1.960 53.907 55.803 0.108 0.000 0.855 7 Q CB 1.954 30.725 28.738 0.056 0.000 1.367 7 Q HN 0.242 nan 8.270 nan 0.000 0.406 8 P HA 0.104 nan 4.420 nan 0.000 0.274 8 P C -0.993 176.258 177.300 -0.082 0.000 1.260 8 P CA -0.344 62.734 63.100 -0.036 0.000 0.793 8 P CB 0.601 32.301 31.700 0.000 0.000 1.048 9 K N 0.397 120.727 120.400 -0.117 0.000 2.448 9 K HA 0.202 4.521 4.320 -0.001 0.000 0.278 9 K C 0.470 176.813 176.600 -0.428 0.000 1.009 9 K CA 0.406 56.521 56.287 -0.288 0.000 0.995 9 K CB -0.403 31.886 32.500 -0.352 0.000 0.917 9 K HN 0.531 nan 8.250 nan 0.000 0.481 10 T N -0.353 113.906 114.554 -0.492 0.000 2.925 10 T HA 0.579 4.929 4.350 -0.001 0.000 0.285 10 T C -0.384 173.930 174.700 -0.644 0.000 1.021 10 T CA -0.751 61.108 62.100 -0.401 0.000 1.042 10 T CB 0.506 69.256 68.868 -0.197 0.000 1.037 10 T HN 0.242 nan 8.240 nan 0.000 0.481 11 F N 1.789 121.708 119.950 -0.052 0.000 2.453 11 F HA 0.570 5.096 4.527 -0.001 0.000 0.358 11 F C 1.525 177.308 175.800 -0.028 0.000 1.129 11 F CA -0.264 57.716 58.000 -0.034 0.000 1.200 11 F CB 0.486 39.469 39.000 -0.029 0.000 1.431 11 F HN 1.207 nan 8.300 nan 0.000 0.503 12 G N 2.387 111.216 108.800 0.049 0.000 2.685 12 G HA2 -0.454 3.506 3.960 -0.001 0.000 0.329 12 G HA3 -0.454 3.506 3.960 -0.001 0.000 0.329 12 G C 1.170 176.091 174.900 0.036 0.000 1.271 12 G CA 1.143 46.263 45.100 0.034 0.000 1.003 12 G HN 0.561 nan 8.290 nan 0.000 0.549 13 E N 0.967 121.192 120.200 0.042 0.000 2.274 13 E HA 0.193 4.542 4.350 -0.001 0.000 0.194 13 E C 2.473 179.099 176.600 0.043 0.000 0.996 13 E CA 1.092 57.512 56.400 0.034 0.000 0.840 13 E CB -0.258 29.460 29.700 0.030 0.000 0.772 13 E HN 0.561 nan 8.360 nan 0.000 0.491 14 L N 0.368 121.632 121.223 0.069 0.000 2.456 14 L HA -0.075 4.264 4.340 -0.001 0.000 0.224 14 L C 0.800 177.710 176.870 0.066 0.000 1.148 14 L CA 0.341 55.224 54.840 0.073 0.000 0.825 14 L CB -0.717 41.393 42.059 0.085 0.000 0.937 14 L HN 0.043 nan 8.230 nan 0.000 0.450 15 K N -0.043 120.388 120.400 0.052 0.000 1.867 15 K HA -0.352 3.968 4.320 -0.001 0.000 0.140 15 K C 0.722 177.323 176.600 0.003 0.000 1.408 15 K CA 2.162 58.442 56.287 -0.013 0.000 0.461 15 K CB -1.180 31.285 32.500 -0.058 0.000 0.594 15 K HN 0.245 nan 8.250 nan 0.000 0.888 16 N N 1.117 119.697 118.700 -0.200 0.000 2.398 16 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 16 N C 1.482 176.902 175.510 -0.151 0.000 1.122 16 N CA 0.209 53.057 53.050 -0.337 0.000 0.866 16 N CB 0.031 37.816 38.487 -1.169 0.000 0.970 16 N HN 0.261 nan 8.380 nan 0.000 0.462 17 L N 1.962 123.171 121.223 -0.024 0.000 2.042 17 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 17 L C -1.068 175.854 176.870 0.087 0.000 1.076 17 L CA 1.969 56.873 54.840 0.108 0.000 0.749 17 L CB -0.921 41.193 42.059 0.091 0.000 0.893 17 L HN 0.047 nan 8.230 nan 0.000 0.432 18 P HA -0.154 nan 4.420 nan 0.000 0.223 18 P C 1.752 179.007 177.300 -0.075 0.000 1.144 18 P CA 1.245 64.259 63.100 -0.143 0.000 0.783 18 P CB -0.082 31.325 31.700 -0.488 0.000 0.771 19 L N -2.002 119.258 121.223 0.062 0.000 2.492 19 L HA 0.033 4.373 4.340 -0.001 0.000 0.223 19 L C 1.324 178.279 176.870 0.142 0.000 1.132 19 L CA 0.531 55.447 54.840 0.127 0.000 0.850 19 L CB -0.155 42.046 42.059 0.236 0.000 0.966 19 L HN -0.000 nan 8.230 nan 0.000 0.454 20 L N 0.784 122.112 121.223 0.175 0.000 2.892 20 L HA 0.207 4.547 4.340 -0.001 0.000 0.251 20 L C -0.235 176.673 176.870 0.063 0.000 1.339 20 L CA -0.173 54.734 54.840 0.111 0.000 0.900 20 L CB 0.213 42.363 42.059 0.151 0.000 1.246 20 L HN 0.086 nan 8.230 nan 0.000 0.524 21 N N 0.962 119.679 118.700 0.028 0.000 2.955 21 N HA 0.236 4.975 4.740 -0.001 0.000 0.242 21 N C -0.701 174.808 175.510 -0.002 0.000 1.123 21 N CA 0.106 53.161 53.050 0.008 0.000 0.949 21 N CB 0.749 39.229 38.487 -0.013 0.000 1.214 21 N HN 0.192 nan 8.380 nan 0.000 0.504 22 T N -0.150 114.403 114.554 -0.001 0.000 2.830 22 T HA 0.215 4.564 4.350 -0.001 0.000 0.322 22 T C -0.614 174.079 174.700 -0.011 0.000 1.501 22 T CA -0.615 61.480 62.100 -0.009 0.000 1.036 22 T CB 0.825 69.686 68.868 -0.012 0.000 1.379 22 T HN 0.194 nan 8.240 nan 0.000 0.493 23 D N 1.596 121.987 120.400 -0.015 0.000 2.340 23 D HA 0.149 4.789 4.640 -0.001 0.000 0.220 23 D C 0.247 176.536 176.300 -0.018 0.000 1.039 23 D CA 0.487 54.477 54.000 -0.016 0.000 0.866 23 D CB 0.439 41.228 40.800 -0.019 0.000 0.913 23 D HN 0.427 nan 8.370 nan 0.000 0.523 24 K N 1.474 121.861 120.400 -0.021 0.000 2.901 24 K HA 0.170 4.490 4.320 -0.001 0.000 0.199 24 K C -1.841 174.746 176.600 -0.021 0.000 1.140 24 K CA -1.288 54.985 56.287 -0.024 0.000 1.030 24 K CB 1.908 34.388 32.500 -0.034 0.000 1.437 24 K HN -0.085 nan 8.250 nan 0.000 0.552 25 P HA -0.161 nan 4.420 nan 0.000 0.216 25 P C 1.442 178.707 177.300 -0.059 0.000 1.153 25 P CA 0.932 64.005 63.100 -0.044 0.000 0.848 25 P CB 0.246 31.925 31.700 -0.034 0.000 0.787 26 V N 0.626 120.528 119.914 -0.019 0.000 2.332 26 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 26 V C 2.828 178.936 176.094 0.023 0.000 1.055 26 V CA 2.007 64.309 62.300 0.002 0.000 1.038 26 V CB -1.484 30.373 31.823 0.056 0.000 0.651 26 V HN 0.140 nan 8.190 nan 0.000 0.450 27 Q N -0.408 119.418 119.800 0.044 0.000 2.119 27 Q HA -0.104 4.235 4.340 -0.001 0.000 0.201 27 Q C 2.411 178.424 176.000 0.022 0.000 0.972 27 Q CA 1.536 57.384 55.803 0.075 0.000 0.847 27 Q CB -0.394 28.378 28.738 0.056 0.000 0.903 27 Q HN 0.685 nan 8.270 nan 0.000 0.433 28 A N 0.844 123.653 122.820 -0.019 0.000 1.902 28 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 28 A C 2.032 179.566 177.584 -0.084 0.000 1.181 28 A CA 1.118 53.128 52.037 -0.044 0.000 0.623 28 A CB -0.641 18.329 19.000 -0.049 0.000 0.818 28 A HN 0.300 nan 8.150 nan 0.000 0.443 29 L N -1.172 119.976 121.223 -0.125 0.000 2.141 29 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 29 L C 2.808 179.629 176.870 -0.081 0.000 1.094 29 L CA 1.179 55.910 54.840 -0.183 0.000 0.763 29 L CB -0.383 41.471 42.059 -0.342 0.000 0.908 29 L HN 0.426 nan 8.230 nan 0.000 0.437 30 M N -0.958 118.621 119.600 -0.034 0.000 2.159 30 M HA -0.204 4.276 4.480 -0.001 0.000 0.263 30 M C 2.247 178.531 176.300 -0.026 0.000 1.063 30 M CA 1.483 56.781 55.300 -0.003 0.000 1.110 30 M CB -0.243 32.378 32.600 0.034 0.000 1.374 30 M HN 0.039 nan 8.290 nan 0.000 0.411 31 K N 0.770 121.146 120.400 -0.041 0.000 2.026 31 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 31 K C 1.712 178.244 176.600 -0.113 0.000 1.048 31 K CA 1.484 57.739 56.287 -0.054 0.000 0.929 31 K CB -0.731 31.745 32.500 -0.040 0.000 0.713 31 K HN 0.402 nan 8.250 nan 0.000 0.439 32 I N 0.851 121.305 120.570 -0.194 0.000 2.361 32 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 32 I C 2.309 178.154 176.117 -0.453 0.000 1.133 32 I CA 1.081 62.151 61.300 -0.384 0.000 1.413 32 I CB -0.323 37.323 38.000 -0.591 0.000 1.073 32 I HN 0.027 nan 8.210 nan 0.000 0.424 33 A N 0.615 123.296 122.820 -0.232 0.000 1.898 33 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 33 A C 1.951 179.518 177.584 -0.028 0.000 1.181 33 A CA 1.752 53.776 52.037 -0.022 0.000 0.620 33 A CB -0.501 18.580 19.000 0.135 0.000 0.819 33 A HN 0.322 nan 8.150 nan 0.000 0.442 34 D N -0.509 119.868 120.400 -0.039 0.000 2.218 34 D HA -0.157 4.483 4.640 -0.001 0.000 0.204 34 D C 1.798 178.077 176.300 -0.035 0.000 0.976 34 D CA 1.344 55.330 54.000 -0.023 0.000 0.853 34 D CB -0.225 40.564 40.800 -0.018 0.000 0.939 34 D HN 0.734 nan 8.370 nan 0.000 0.481 35 E N -0.044 120.111 120.200 -0.075 0.000 2.112 35 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 35 E C 1.810 178.370 176.600 -0.066 0.000 0.979 35 E CA 0.387 56.742 56.400 -0.074 0.000 0.814 35 E CB 0.254 29.893 29.700 -0.102 0.000 0.762 35 E HN 0.240 nan 8.360 nan 0.000 0.460 36 L N -0.919 120.250 121.223 -0.091 0.000 2.672 36 L HA 0.333 4.672 4.340 -0.001 0.000 0.236 36 L C 1.078 177.969 176.870 0.036 0.000 1.092 36 L CA 0.202 55.016 54.840 -0.043 0.000 0.887 36 L CB 0.895 42.895 42.059 -0.099 0.000 1.168 36 L HN 0.270 nan 8.230 nan 0.000 0.502 37 G N 1.667 110.494 108.800 0.046 0.000 2.512 37 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.210 37 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.210 37 G C 0.560 175.535 174.900 0.126 0.000 1.295 37 G CA 0.091 45.237 45.100 0.078 0.000 0.934 37 G HN 0.405 nan 8.290 nan 0.000 0.554 38 E N -0.513 119.745 120.200 0.098 0.000 2.273 38 E HA 0.010 4.359 4.350 -0.001 0.000 0.198 38 E C 1.199 177.830 176.600 0.053 0.000 1.002 38 E CA 1.554 58.000 56.400 0.077 0.000 0.828 38 E CB 0.488 30.227 29.700 0.064 0.000 0.747 38 E HN 1.022 nan 8.360 nan 0.000 0.491 39 I N 0.129 120.742 120.570 0.072 0.000 2.680 39 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 39 I C -1.792 174.387 176.117 0.103 0.000 1.244 39 I CA -1.265 60.013 61.300 -0.036 0.000 1.042 39 I CB 1.442 39.291 38.000 -0.252 0.000 1.277 39 I HN 0.082 nan 8.210 nan 0.000 0.423 40 F N 5.658 125.589 119.950 -0.031 0.000 2.591 40 F HA 0.594 5.120 4.527 -0.001 0.000 0.309 40 F C -1.044 174.801 175.800 0.074 0.000 1.098 40 F CA -0.980 57.028 58.000 0.012 0.000 0.937 40 F CB 1.053 40.088 39.000 0.059 0.000 1.250 40 F HN 0.363 nan 8.300 nan 0.000 0.447 41 K N 2.299 122.785 120.400 0.144 0.000 2.202 41 K HA 0.520 4.839 4.320 -0.001 0.000 0.264 41 K C -2.036 174.776 176.600 0.353 0.000 1.010 41 K CA -0.328 56.029 56.287 0.116 0.000 0.940 41 K CB 0.837 33.373 32.500 0.060 0.000 0.983 41 K HN 0.785 nan 8.250 nan 0.000 0.475 42 F N 2.090 122.127 119.950 0.146 0.000 2.573 42 F HA 0.281 4.808 4.527 -0.001 0.000 0.316 42 F C -1.236 174.646 175.800 0.137 0.000 1.148 42 F CA -0.484 57.652 58.000 0.225 0.000 0.940 42 F CB 1.847 41.073 39.000 0.377 0.000 1.214 42 F HN 0.576 nan 8.300 nan 0.000 0.448 43 E N 3.931 124.021 120.200 -0.184 0.000 2.212 43 E HA 0.806 5.156 4.350 -0.001 0.000 0.268 43 E C -1.289 175.239 176.600 -0.119 0.000 0.902 43 E CA -1.162 55.194 56.400 -0.075 0.000 0.779 43 E CB 2.118 31.774 29.700 -0.073 0.000 1.172 43 E HN 0.641 nan 8.360 nan 0.000 0.409 44 A N 3.210 126.056 122.820 0.043 0.000 2.435 44 A HA 0.611 4.931 4.320 -0.001 0.000 0.304 44 A C -2.596 175.020 177.584 0.053 0.000 1.064 44 A CA -1.886 50.193 52.037 0.070 0.000 0.727 44 A CB 0.926 20.029 19.000 0.171 0.000 1.284 44 A HN 0.361 nan 8.150 nan 0.000 0.415 45 P HA 0.051 nan 4.420 nan 0.000 0.255 45 P C 1.105 178.431 177.300 0.043 0.000 1.151 45 P CA 2.366 65.490 63.100 0.039 0.000 0.767 45 P CB 0.030 31.755 31.700 0.042 0.000 0.736 46 G N 2.429 111.248 108.800 0.033 0.000 2.184 46 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 46 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 46 G C 0.135 175.053 174.900 0.029 0.000 0.975 46 G CA 0.485 45.603 45.100 0.029 0.000 0.642 46 G HN 0.886 nan 8.290 nan 0.000 0.536 47 R N -1.636 118.887 120.500 0.039 0.000 2.668 47 R HA 0.799 5.139 4.340 -0.001 0.000 0.272 47 R C -1.684 174.650 176.300 0.056 0.000 1.019 47 R CA -0.426 55.698 56.100 0.041 0.000 0.894 47 R CB 2.298 32.627 30.300 0.048 0.000 1.228 47 R HN 0.965 nan 8.270 nan 0.000 0.460 48 V N 1.429 121.369 119.914 0.044 0.000 2.888 48 V HA 0.735 4.855 4.120 -0.001 0.000 0.309 48 V C -1.637 174.471 176.094 0.022 0.000 1.114 48 V CA -0.022 62.309 62.300 0.053 0.000 0.940 48 V CB 2.347 34.187 31.823 0.028 0.000 1.021 48 V HN 1.036 nan 8.190 nan 0.000 0.426 49 T N 5.155 119.726 114.554 0.028 0.000 2.841 49 T HA 0.689 5.038 4.350 -0.001 0.000 0.296 49 T C -1.242 173.358 174.700 -0.168 0.000 1.166 49 T CA -0.697 61.332 62.100 -0.119 0.000 1.007 49 T CB 1.797 70.507 68.868 -0.263 0.000 1.253 49 T HN 0.834 nan 8.240 nan 0.000 0.511 50 R N 1.504 121.809 120.500 -0.324 0.000 2.439 50 R HA 0.460 4.800 4.340 -0.001 0.000 0.310 50 R C -1.424 174.524 176.300 -0.586 0.000 0.955 50 R CA -0.548 55.339 56.100 -0.356 0.000 0.853 50 R CB 1.087 31.227 30.300 -0.268 0.000 1.171 50 R HN 0.503 nan 8.270 nan 0.000 0.449 51 Y N 3.845 123.746 120.300 -0.666 0.000 2.365 51 Y HA 0.277 4.826 4.550 -0.001 0.000 0.340 51 Y C 0.200 175.793 175.900 -0.512 0.000 1.016 51 Y CA -0.389 57.280 58.100 -0.719 0.000 1.196 51 Y CB 0.721 38.482 38.460 -1.166 0.000 1.167 51 Y HN 0.257 nan 8.280 nan 0.000 0.509 52 L N 2.035 123.100 121.223 -0.264 0.000 2.325 52 L HA 0.532 4.872 4.340 -0.001 0.000 0.278 52 L C 0.473 177.275 176.870 -0.112 0.000 1.023 52 L CA -0.431 54.298 54.840 -0.185 0.000 0.811 52 L CB 1.781 43.702 42.059 -0.231 0.000 1.249 52 L HN 0.567 nan 8.230 nan 0.000 0.431 53 S N -0.795 114.879 115.700 -0.043 0.000 2.651 53 S HA 0.077 4.546 4.470 -0.001 0.000 0.259 53 S C 0.365 174.973 174.600 0.013 0.000 1.073 53 S CA -0.279 57.917 58.200 -0.006 0.000 1.090 53 S CB 0.743 63.974 63.200 0.052 0.000 1.042 53 S HN 0.783 nan 8.310 nan 0.000 0.581 54 S N 1.167 116.875 115.700 0.013 0.000 2.565 54 S HA 0.416 4.885 4.470 -0.001 0.000 0.290 54 S C 0.741 175.363 174.600 0.036 0.000 1.150 54 S CA -0.560 57.663 58.200 0.039 0.000 1.058 54 S CB 1.502 64.727 63.200 0.041 0.000 1.032 54 S HN 0.113 nan 8.310 nan 0.000 0.510 55 Q N 1.999 121.839 119.800 0.066 0.000 2.112 55 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 55 Q C 2.192 178.221 176.000 0.047 0.000 0.987 55 Q CA 2.244 58.092 55.803 0.074 0.000 0.858 55 Q CB -0.272 28.511 28.738 0.075 0.000 0.905 55 Q HN 0.957 nan 8.270 nan 0.000 0.420 56 R N -0.440 120.081 120.500 0.035 0.000 2.081 56 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 56 R C 2.407 178.716 176.300 0.015 0.000 1.131 56 R CA 1.659 57.776 56.100 0.029 0.000 0.960 56 R CB -0.690 29.627 30.300 0.030 0.000 0.856 56 R HN 0.237 nan 8.270 nan 0.000 0.436 57 L N 0.277 121.501 121.223 0.002 0.000 2.179 57 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 57 L C 2.457 179.266 176.870 -0.101 0.000 1.096 57 L CA 0.800 55.621 54.840 -0.033 0.000 0.779 57 L CB -0.204 41.838 42.059 -0.029 0.000 0.922 57 L HN 0.175 nan 8.230 nan 0.000 0.443 58 I N -0.623 119.893 120.570 -0.090 0.000 2.500 58 I HA -0.209 3.961 4.170 -0.001 0.000 0.252 58 I C 2.653 178.677 176.117 -0.156 0.000 1.142 58 I CA 0.676 61.896 61.300 -0.133 0.000 1.451 58 I CB -0.232 37.718 38.000 -0.083 0.000 1.093 58 I HN 0.164 nan 8.210 nan 0.000 0.430 59 K N 1.291 121.634 120.400 -0.094 0.000 2.020 59 K HA -0.254 4.066 4.320 -0.001 0.000 0.212 59 K C 1.894 178.394 176.600 -0.166 0.000 1.050 59 K CA 1.923 58.128 56.287 -0.138 0.000 0.929 59 K CB -0.181 32.347 32.500 0.047 0.000 0.714 59 K HN 0.400 nan 8.250 nan 0.000 0.443 60 E N -0.463 119.691 120.200 -0.077 0.000 2.110 60 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 60 E C 1.839 178.406 176.600 -0.055 0.000 0.988 60 E CA 0.968 57.360 56.400 -0.013 0.000 0.804 60 E CB -0.070 29.648 29.700 0.030 0.000 0.745 60 E HN 0.377 nan 8.360 nan 0.000 0.458 61 A N 0.282 122.918 122.820 -0.307 0.000 2.067 61 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 61 A C 2.079 179.507 177.584 -0.261 0.000 1.158 61 A CA 0.693 52.341 52.037 -0.648 0.000 0.661 61 A CB -0.298 18.333 19.000 -0.615 0.000 0.801 61 A HN 0.317 nan 8.150 nan 0.000 0.452 62 C N 0.566 119.757 119.300 -0.182 0.000 2.613 62 C HA 0.112 4.572 4.460 -0.001 0.000 0.273 62 C C 0.756 175.713 174.990 -0.054 0.000 1.304 62 C CA -0.412 58.519 59.018 -0.146 0.000 1.702 62 C CB -1.438 26.047 27.740 -0.425 0.000 1.792 62 C HN 0.576 nan 8.230 nan 0.000 0.588 63 D N 1.423 121.854 120.400 0.052 0.000 2.383 63 D HA 0.022 4.662 4.640 -0.001 0.000 0.245 63 D C 1.022 177.384 176.300 0.104 0.000 1.263 63 D CA 0.236 54.293 54.000 0.095 0.000 0.936 63 D CB 0.288 41.164 40.800 0.126 0.000 1.053 63 D HN 0.467 nan 8.370 nan 0.000 0.507 64 E N 1.287 121.513 120.200 0.045 0.000 2.401 64 E HA -0.146 4.204 4.350 -0.001 0.000 0.199 64 E C 1.677 178.254 176.600 -0.038 0.000 1.023 64 E CA 0.663 57.064 56.400 0.002 0.000 0.859 64 E CB 0.129 29.822 29.700 -0.012 0.000 0.780 64 E HN 0.540 nan 8.360 nan 0.000 0.523 65 S N 0.307 115.985 115.700 -0.037 0.000 2.489 65 S HA -0.020 4.450 4.470 -0.001 0.000 0.228 65 S C 1.784 176.289 174.600 -0.158 0.000 0.995 65 S CA 0.349 58.505 58.200 -0.073 0.000 0.934 65 S CB 0.170 63.342 63.200 -0.048 0.000 0.771 65 S HN 0.170 nan 8.310 nan 0.000 0.522 66 R N -1.022 119.340 120.500 -0.229 0.000 2.342 66 R HA 0.419 4.759 4.340 -0.001 0.000 0.204 66 R C -0.861 174.917 176.300 -0.870 0.000 0.882 66 R CA 0.217 55.979 56.100 -0.563 0.000 1.041 66 R CB 0.506 30.402 30.300 -0.673 0.000 1.188 66 R HN 0.390 nan 8.270 nan 0.000 0.598 67 F N 0.018 119.866 119.950 -0.170 0.000 2.569 67 F HA 0.341 4.867 4.527 -0.001 0.000 0.312 67 F C -0.361 175.256 175.800 -0.305 0.000 1.109 67 F CA -1.376 56.469 58.000 -0.259 0.000 0.919 67 F CB 1.860 40.752 39.000 -0.180 0.000 1.211 67 F HN -0.249 nan 8.300 nan 0.000 0.446 68 D N 1.099 121.285 120.400 -0.356 0.000 2.449 68 D HA 0.259 4.899 4.640 -0.001 0.000 0.250 68 D C -0.927 175.268 176.300 -0.175 0.000 1.050 68 D CA -0.802 53.021 54.000 -0.296 0.000 1.024 68 D CB 1.573 42.178 40.800 -0.325 0.000 1.218 68 D HN 0.488 nan 8.370 nan 0.000 0.566 69 K N 1.342 121.690 120.400 -0.087 0.000 2.451 69 K HA 0.060 4.380 4.320 -0.001 0.000 0.280 69 K C -0.555 176.126 176.600 0.134 0.000 1.020 69 K CA -0.096 56.162 56.287 -0.049 0.000 1.008 69 K CB 0.218 32.586 32.500 -0.220 0.000 0.917 69 K HN 0.357 nan 8.250 nan 0.000 0.478 70 N N 3.815 122.578 118.700 0.105 0.000 2.417 70 N HA 0.239 4.978 4.740 -0.001 0.000 0.300 70 N C -1.243 174.088 175.510 -0.298 0.000 1.102 70 N CA -0.675 52.449 53.050 0.123 0.000 0.886 70 N CB 0.929 39.565 38.487 0.248 0.000 1.203 70 N HN 0.499 nan 8.380 nan 0.000 0.496 71 L N 2.710 123.555 121.223 -0.632 0.000 2.302 71 L HA 0.286 4.625 4.340 -0.001 0.000 0.285 71 L C 0.543 177.204 176.870 -0.349 0.000 1.090 71 L CA -0.682 53.764 54.840 -0.657 0.000 0.866 71 L CB 0.067 41.503 42.059 -1.039 0.000 1.244 71 L HN 0.666 nan 8.230 nan 0.000 0.435 72 S N 1.474 117.009 115.700 -0.276 0.000 2.563 72 S HA -0.039 4.430 4.470 -0.001 0.000 0.269 72 S C 1.039 175.472 174.600 -0.278 0.000 1.364 72 S CA -0.547 57.523 58.200 -0.216 0.000 1.010 72 S CB 1.002 64.097 63.200 -0.174 0.000 0.877 72 S HN 0.529 nan 8.310 nan 0.000 0.549 73 Q N 1.056 120.682 119.800 -0.290 0.000 2.181 73 Q HA -0.119 4.221 4.340 -0.001 0.000 0.205 73 Q C 2.552 178.108 176.000 -0.740 0.000 0.980 73 Q CA 2.008 57.484 55.803 -0.545 0.000 0.862 73 Q CB -1.387 27.093 28.738 -0.430 0.000 0.905 73 Q HN 0.915 nan 8.270 nan 0.000 0.429 74 A N 0.561 123.197 122.820 -0.306 0.000 1.858 74 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 74 A C 2.156 179.683 177.584 -0.095 0.000 1.190 74 A CA 1.346 53.339 52.037 -0.073 0.000 0.617 74 A CB -0.746 18.268 19.000 0.023 0.000 0.827 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 L N -0.994 120.124 121.223 -0.175 0.000 2.201 75 L HA -0.162 4.178 4.340 -0.001 0.000 0.212 75 L C 2.439 179.148 176.870 -0.268 0.000 1.105 75 L CA 1.443 56.158 54.840 -0.208 0.000 0.775 75 L CB -0.629 41.232 42.059 -0.330 0.000 0.913 75 L HN 0.402 nan 8.230 nan 0.000 0.440 76 K N 0.081 120.275 120.400 -0.343 0.000 2.057 76 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 76 K C 2.012 178.522 176.600 -0.151 0.000 1.049 76 K CA 1.374 57.478 56.287 -0.305 0.000 0.931 76 K CB -0.195 32.083 32.500 -0.369 0.000 0.714 76 K HN 0.086 nan 8.250 nan 0.000 0.440 77 F N 0.400 120.324 119.950 -0.042 0.000 2.216 77 F HA -0.131 4.395 4.527 -0.001 0.000 0.300 77 F C 2.143 177.955 175.800 0.020 0.000 1.085 77 F CA 0.610 58.627 58.000 0.029 0.000 1.326 77 F CB -0.763 38.246 39.000 0.014 0.000 1.027 77 F HN -0.216 nan 8.300 nan 0.000 0.497 78 V N -0.376 119.520 119.914 -0.030 0.000 2.788 78 V HA -0.099 4.020 4.120 -0.001 0.000 0.251 78 V C 2.427 178.060 176.094 -0.769 0.000 1.068 78 V CA 0.982 62.929 62.300 -0.588 0.000 1.090 78 V CB -0.548 31.099 31.823 -0.294 0.000 0.710 78 V HN 0.200 nan 8.190 nan 0.000 0.467 79 R N 0.349 120.635 120.500 -0.356 0.000 2.193 79 R HA -0.172 4.167 4.340 -0.001 0.000 0.229 79 R C 1.731 177.914 176.300 -0.195 0.000 1.110 79 R CA 1.325 57.250 56.100 -0.291 0.000 0.988 79 R CB -0.210 29.951 30.300 -0.233 0.000 0.871 79 R HN 0.448 nan 8.270 nan 0.000 0.458 80 D N -0.164 120.183 120.400 -0.089 0.000 2.221 80 D HA -0.184 4.456 4.640 -0.001 0.000 0.204 80 D C 1.237 177.636 176.300 0.165 0.000 0.982 80 D CA 1.436 55.501 54.000 0.109 0.000 0.857 80 D CB 0.011 41.010 40.800 0.332 0.000 0.934 80 D HN 0.512 nan 8.370 nan 0.000 0.475 81 F N -2.500 117.506 119.950 0.094 0.000 2.778 81 F HA 0.558 5.084 4.527 -0.001 0.000 0.314 81 F C 1.698 177.627 175.800 0.215 0.000 1.073 81 F CA -0.215 57.851 58.000 0.110 0.000 1.218 81 F CB -0.085 38.900 39.000 -0.025 0.000 1.037 81 F HN -0.116 nan 8.300 nan 0.000 0.594 82 A N 0.875 123.653 122.820 -0.071 0.000 2.267 82 A HA 0.597 4.916 4.320 -0.001 0.000 0.213 82 A C 1.893 179.340 177.584 -0.229 0.000 1.192 82 A CA 0.569 52.641 52.037 0.059 0.000 0.851 82 A CB -1.191 17.785 19.000 -0.041 0.000 0.881 82 A HN 0.747 nan 8.150 nan 0.000 0.494 83 G N 1.398 109.831 108.800 -0.611 0.000 2.651 83 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.315 83 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.315 83 G C 0.295 174.785 174.900 -0.682 0.000 1.258 83 G CA 0.707 45.059 45.100 -1.246 0.000 1.002 83 G HN 0.983 nan 8.290 nan 0.000 0.551 84 D N 1.600 121.620 120.400 -0.634 0.000 2.738 84 D HA 0.468 5.108 4.640 -0.001 0.000 0.246 84 D C 1.000 177.297 176.300 -0.005 0.000 1.270 84 D CA 0.799 54.689 54.000 -0.183 0.000 0.833 84 D CB -0.321 40.450 40.800 -0.048 0.000 1.040 84 D HN 0.796 nan 8.370 nan 0.000 0.487 85 G N 0.016 108.819 108.800 0.006 0.000 2.588 85 G HA2 0.238 4.198 3.960 -0.001 0.000 0.278 85 G HA3 0.238 4.198 3.960 -0.001 0.000 0.278 85 G C 1.085 176.088 174.900 0.172 0.000 1.307 85 G CA -0.708 44.493 45.100 0.169 0.000 1.016 85 G HN 0.237 nan 8.290 nan 0.000 0.503 86 L N -1.215 120.147 121.223 0.232 0.000 2.079 86 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 86 L C 2.471 179.482 176.870 0.235 0.000 1.081 86 L CA 1.300 56.322 54.840 0.304 0.000 0.752 86 L CB -0.242 41.993 42.059 0.293 0.000 0.896 86 L HN 0.575 nan 8.230 nan 0.000 0.433 87 F N 0.024 119.957 119.950 -0.029 0.000 2.416 87 F HA -0.118 4.409 4.527 -0.001 0.000 0.296 87 F C 2.238 177.936 175.800 -0.170 0.000 1.099 87 F CA 1.362 59.299 58.000 -0.104 0.000 1.427 87 F CB 0.207 39.128 39.000 -0.133 0.000 1.079 87 F HN 0.032 nan 8.300 nan 0.000 0.536 88 T N -2.297 112.152 114.554 -0.175 0.000 3.085 88 T HA 0.206 4.556 4.350 -0.001 0.000 0.264 88 T C 0.541 175.005 174.700 -0.393 0.000 1.019 88 T CA 0.134 62.023 62.100 -0.351 0.000 0.910 88 T CB -0.675 68.036 68.868 -0.263 0.000 1.059 88 T HN 0.125 nan 8.240 nan 0.000 0.542 89 S N 0.854 116.404 115.700 -0.249 0.000 2.548 89 S HA 0.434 4.904 4.470 -0.001 0.000 0.277 89 S C -0.321 174.073 174.600 -0.344 0.000 1.315 89 S CA -1.142 56.949 58.200 -0.183 0.000 1.050 89 S CB 0.100 63.351 63.200 0.085 0.000 0.918 89 S HN 0.490 nan 8.310 nan 0.000 0.497 90 W N 1.642 122.789 121.300 -0.255 0.000 2.170 90 W HA 0.212 4.871 4.660 -0.001 0.000 0.342 90 W C 1.700 177.997 176.519 -0.369 0.000 1.294 90 W CA -0.314 56.796 57.345 -0.392 0.000 1.246 90 W CB -0.298 28.739 29.460 -0.705 0.000 1.156 90 W HN 0.694 nan 8.180 nan 0.000 0.572 91 T N 0.633 115.095 114.554 -0.154 0.000 2.833 91 T HA -0.252 4.098 4.350 -0.001 0.000 0.269 91 T C 1.495 176.257 174.700 0.103 0.000 1.054 91 T CA 1.793 63.756 62.100 -0.229 0.000 1.135 91 T CB -0.401 68.267 68.868 -0.333 0.000 0.869 91 T HN 0.571 nan 8.240 nan 0.000 0.466 92 H N 0.517 119.696 119.070 0.182 0.000 2.547 92 H HA 0.292 4.848 4.556 -0.001 0.000 0.266 92 H C 0.273 175.704 175.328 0.172 0.000 0.988 92 H CA 0.051 56.194 56.048 0.159 0.000 1.147 92 H CB -0.062 29.756 29.762 0.093 0.000 1.365 92 H HN 0.364 nan 8.280 nan 0.000 0.589 93 E N 1.170 121.396 120.200 0.043 0.000 2.338 93 E HA 0.147 4.497 4.350 -0.001 0.000 0.272 93 E C 1.300 178.019 176.600 0.200 0.000 1.029 93 E CA 0.295 56.778 56.400 0.137 0.000 0.872 93 E CB 1.365 31.144 29.700 0.131 0.000 1.015 93 E HN 0.477 nan 8.360 nan 0.000 0.417 94 K N 3.188 123.687 120.400 0.165 0.000 2.052 94 K HA -0.306 4.014 4.320 -0.001 0.000 0.215 94 K C 1.477 178.158 176.600 0.134 0.000 1.053 94 K CA 2.585 58.956 56.287 0.140 0.000 0.934 94 K CB -1.177 31.389 32.500 0.110 0.000 0.717 94 K HN 0.600 nan 8.250 nan 0.000 0.450 95 N N -1.554 117.230 118.700 0.139 0.000 2.453 95 N HA -0.034 4.706 4.740 -0.001 0.000 0.183 95 N C 1.509 177.087 175.510 0.114 0.000 1.041 95 N CA 0.909 54.031 53.050 0.120 0.000 0.900 95 N CB -0.133 38.435 38.487 0.136 0.000 0.961 95 N HN 0.697 nan 8.380 nan 0.000 0.443 96 W N 2.256 123.600 121.300 0.073 0.000 2.352 96 W HA -0.156 4.504 4.660 -0.001 0.000 0.322 96 W C 2.326 178.910 176.519 0.109 0.000 1.208 96 W CA 1.419 58.806 57.345 0.070 0.000 1.286 96 W CB -0.368 29.105 29.460 0.021 0.000 1.167 96 W HN -0.189 nan 8.180 nan 0.000 0.469 97 K N 1.099 121.319 120.400 -0.301 0.000 2.026 97 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 97 K C 2.196 178.602 176.600 -0.322 0.000 1.048 97 K CA 2.072 58.030 56.287 -0.549 0.000 0.929 97 K CB -0.752 31.721 32.500 -0.046 0.000 0.713 97 K HN 0.091 nan 8.250 nan 0.000 0.439 98 K N -0.284 120.033 120.400 -0.138 0.000 2.001 98 K HA -0.187 4.132 4.320 -0.001 0.000 0.214 98 K C 1.955 178.505 176.600 -0.083 0.000 1.050 98 K CA 1.776 58.022 56.287 -0.068 0.000 0.934 98 K CB -0.420 32.080 32.500 -0.001 0.000 0.718 98 K HN 0.212 nan 8.250 nan 0.000 0.443 99 A N 0.490 123.263 122.820 -0.079 0.000 1.940 99 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 99 A C 1.944 179.477 177.584 -0.085 0.000 1.176 99 A CA 2.095 54.115 52.037 -0.028 0.000 0.631 99 A CB -0.952 18.087 19.000 0.064 0.000 0.814 99 A HN 0.668 nan 8.150 nan 0.000 0.446 100 H N 0.685 119.534 119.070 -0.369 0.000 2.265 100 H HA -0.165 4.390 4.556 -0.001 0.000 0.295 100 H C 2.012 177.220 175.328 -0.200 0.000 1.084 100 H CA 2.428 58.246 56.048 -0.384 0.000 1.261 100 H CB -0.162 29.063 29.762 -0.896 0.000 1.360 100 H HN 0.427 nan 8.280 nan 0.000 0.487 101 N N 0.253 118.812 118.700 -0.235 0.000 2.069 101 N HA -0.137 4.602 4.740 -0.001 0.000 0.191 101 N C 2.216 177.638 175.510 -0.146 0.000 1.031 101 N CA 1.598 54.545 53.050 -0.173 0.000 0.852 101 N CB -0.334 38.115 38.487 -0.063 0.000 1.018 101 N HN 0.463 nan 8.380 nan 0.000 0.423 102 I N 0.488 121.000 120.570 -0.097 0.000 2.394 102 I HA -0.174 3.995 4.170 -0.001 0.000 0.251 102 I C 1.733 177.801 176.117 -0.081 0.000 1.136 102 I CA 0.880 62.150 61.300 -0.050 0.000 1.425 102 I CB 0.016 38.016 38.000 -0.001 0.000 1.079 102 I HN 0.068 nan 8.210 nan 0.000 0.425 103 L N -0.947 120.222 121.223 -0.090 0.000 2.463 103 L HA -0.011 4.328 4.340 -0.001 0.000 0.219 103 L C 2.232 179.076 176.870 -0.044 0.000 1.088 103 L CA -0.026 54.775 54.840 -0.065 0.000 0.849 103 L CB -0.146 41.950 42.059 0.061 0.000 1.012 103 L HN 0.187 nan 8.230 nan 0.000 0.468 104 L N 1.680 122.832 121.223 -0.119 0.000 2.089 104 L HA -0.148 4.191 4.340 -0.001 0.000 0.213 104 L C -0.516 176.333 176.870 -0.037 0.000 1.079 104 L CA 2.240 57.040 54.840 -0.067 0.000 0.758 104 L CB -1.231 40.658 42.059 -0.282 0.000 0.891 104 L HN 0.122 nan 8.230 nan 0.000 0.433 105 P HA -0.064 nan 4.420 nan 0.000 0.222 105 P C 1.580 178.688 177.300 -0.320 0.000 1.147 105 P CA 1.166 64.119 63.100 -0.244 0.000 0.790 105 P CB -0.047 31.453 31.700 -0.332 0.000 0.780 106 S N -1.612 113.811 115.700 -0.463 0.000 2.595 106 S HA -0.003 4.467 4.470 -0.001 0.000 0.235 106 S C 0.606 174.824 174.600 -0.637 0.000 0.974 106 S CA 0.835 58.707 58.200 -0.547 0.000 0.942 106 S CB -0.895 61.911 63.200 -0.658 0.000 0.766 106 S HN 0.200 nan 8.310 nan 0.000 0.536 107 F N 1.155 121.113 119.950 0.013 0.000 2.735 107 F HA 0.254 4.781 4.527 -0.001 0.000 0.308 107 F C 0.988 176.817 175.800 0.048 0.000 1.112 107 F CA -0.677 57.391 58.000 0.113 0.000 1.235 107 F CB 0.099 39.163 39.000 0.107 0.000 1.027 107 F HN -0.004 nan 8.300 nan 0.000 0.528 108 S N -0.128 115.606 115.700 0.056 0.000 2.592 108 S HA 0.098 4.567 4.470 -0.001 0.000 0.271 108 S C 1.257 175.846 174.600 -0.018 0.000 1.326 108 S CA -0.687 57.519 58.200 0.010 0.000 1.024 108 S CB 1.185 64.353 63.200 -0.054 0.000 0.921 108 S HN 0.227 nan 8.310 nan 0.000 0.527 109 Q N 1.533 121.330 119.800 -0.006 0.000 2.096 109 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 109 Q C 2.626 178.536 176.000 -0.149 0.000 0.982 109 Q CA 1.926 57.713 55.803 -0.028 0.000 0.850 109 Q CB -1.194 27.552 28.738 0.013 0.000 0.901 109 Q HN 0.945 nan 8.270 nan 0.000 0.422 110 Q N 0.597 120.311 119.800 -0.142 0.000 2.082 110 Q HA -0.222 4.118 4.340 -0.001 0.000 0.211 110 Q C 2.273 178.110 176.000 -0.271 0.000 1.002 110 Q CA 1.652 57.342 55.803 -0.189 0.000 0.868 110 Q CB -1.372 27.284 28.738 -0.137 0.000 0.931 110 Q HN 0.695 nan 8.270 nan 0.000 0.414 111 A N 0.133 122.776 122.820 -0.295 0.000 1.968 111 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 111 A C 2.192 179.336 177.584 -0.733 0.000 1.169 111 A CA 1.660 53.382 52.037 -0.525 0.000 0.638 111 A CB -0.476 18.218 19.000 -0.511 0.000 0.812 111 A HN 0.419 nan 8.150 nan 0.000 0.446 112 M N 0.015 119.406 119.600 -0.347 0.000 2.108 112 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 112 M C 1.928 178.107 176.300 -0.201 0.000 1.066 112 M CA 1.619 56.851 55.300 -0.113 0.000 1.107 112 M CB -1.094 31.536 32.600 0.050 0.000 1.356 112 M HN 0.399 nan 8.290 nan 0.000 0.406 113 K N -0.657 119.460 120.400 -0.472 0.000 2.147 113 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 113 K C 1.950 178.365 176.600 -0.308 0.000 1.049 113 K CA 1.293 57.158 56.287 -0.703 0.000 0.936 113 K CB -0.400 31.647 32.500 -0.755 0.000 0.722 113 K HN 0.472 nan 8.250 nan 0.000 0.446 114 G N -0.483 108.135 108.800 -0.304 0.000 2.572 114 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 114 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 114 G C 0.910 175.774 174.900 -0.061 0.000 1.133 114 G CA 0.346 45.321 45.100 -0.209 0.000 0.791 114 G HN 0.201 nan 8.290 nan 0.000 0.538 115 Y N -0.522 119.776 120.300 -0.002 0.000 2.490 115 Y HA 0.107 4.656 4.550 -0.001 0.000 0.285 115 Y C 2.365 178.306 175.900 0.067 0.000 1.117 115 Y CA -0.305 57.811 58.100 0.026 0.000 1.262 115 Y CB -0.777 37.689 38.460 0.010 0.000 1.043 115 Y HN 0.340 nan 8.280 nan 0.000 0.553 116 H N 0.254 119.435 119.070 0.186 0.000 2.289 116 H HA -0.247 4.309 4.556 -0.000 0.000 0.294 116 H C 2.142 177.569 175.328 0.166 0.000 1.095 116 H CA 1.807 57.998 56.048 0.238 0.000 1.256 116 H CB -0.007 29.963 29.762 0.347 0.000 1.359 116 H HN 0.322 nan 8.280 nan 0.000 0.487 117 A N 0.803 123.723 122.820 0.166 0.000 1.933 117 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 117 A C 2.715 180.316 177.584 0.028 0.000 1.175 117 A CA 1.762 53.847 52.037 0.081 0.000 0.628 117 A CB -0.696 18.364 19.000 0.100 0.000 0.814 117 A HN 0.478 nan 8.150 nan 0.000 0.444 118 M N -1.252 118.384 119.600 0.059 0.000 2.229 118 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 118 M C 2.304 178.620 176.300 0.026 0.000 1.063 118 M CA 1.338 56.670 55.300 0.054 0.000 1.114 118 M CB -0.352 32.304 32.600 0.092 0.000 1.387 118 M HN 0.417 nan 8.290 nan 0.000 0.420 119 M N -0.746 118.848 119.600 -0.009 0.000 2.132 119 M HA -0.161 4.319 4.480 -0.001 0.000 0.263 119 M C 2.106 178.357 176.300 -0.082 0.000 1.065 119 M CA 1.216 56.486 55.300 -0.050 0.000 1.122 119 M CB -0.384 32.166 32.600 -0.083 0.000 1.365 119 M HN 0.120 nan 8.290 nan 0.000 0.411 120 V N 0.480 120.307 119.914 -0.145 0.000 2.427 120 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 120 V C 2.156 178.216 176.094 -0.056 0.000 1.051 120 V CA 1.899 64.125 62.300 -0.122 0.000 1.048 120 V CB -0.831 30.910 31.823 -0.136 0.000 0.666 120 V HN 0.528 nan 8.190 nan 0.000 0.456 121 D N 0.578 120.961 120.400 -0.027 0.000 2.106 121 D HA -0.208 4.432 4.640 -0.001 0.000 0.191 121 D C 2.044 178.341 176.300 -0.005 0.000 0.997 121 D CA 1.801 55.798 54.000 -0.006 0.000 0.834 121 D CB 0.042 40.853 40.800 0.018 0.000 0.956 121 D HN 0.329 nan 8.370 nan 0.000 0.448 122 I N 1.389 121.974 120.570 0.025 0.000 2.286 122 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 122 I C 2.805 178.913 176.117 -0.016 0.000 1.104 122 I CA 0.801 62.142 61.300 0.069 0.000 1.397 122 I CB -1.752 36.336 38.000 0.147 0.000 1.072 122 I HN -0.025 nan 8.210 nan 0.000 0.417 123 A N 1.096 123.891 122.820 -0.042 0.000 1.883 123 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 123 A C 2.600 180.087 177.584 -0.162 0.000 1.186 123 A CA 2.069 54.053 52.037 -0.089 0.000 0.624 123 A CB -1.058 17.906 19.000 -0.060 0.000 0.822 123 A HN 0.240 nan 8.150 nan 0.000 0.444 124 V N 0.010 119.843 119.914 -0.136 0.000 2.295 124 V HA -0.335 3.785 4.120 -0.001 0.000 0.246 124 V C 2.664 178.605 176.094 -0.255 0.000 1.049 124 V CA 2.294 64.496 62.300 -0.163 0.000 1.024 124 V CB -0.921 30.840 31.823 -0.104 0.000 0.648 124 V HN 0.644 nan 8.190 nan 0.000 0.447 125 Q N -0.833 118.795 119.800 -0.286 0.000 2.135 125 Q HA -0.262 4.078 4.340 -0.001 0.000 0.204 125 Q C 2.266 177.721 176.000 -0.908 0.000 0.981 125 Q CA 1.959 57.481 55.803 -0.468 0.000 0.856 125 Q CB -0.322 28.199 28.738 -0.362 0.000 0.902 125 Q HN 0.595 nan 8.270 nan 0.000 0.425 126 L N -0.076 120.585 121.223 -0.937 0.000 2.005 126 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 126 L C 2.177 178.565 176.870 -0.803 0.000 1.072 126 L CA 1.300 55.513 54.840 -1.044 0.000 0.744 126 L CB -0.382 41.277 42.059 -0.668 0.000 0.895 126 L HN -0.050 nan 8.230 nan 0.000 0.433 127 V N -0.278 119.355 119.914 -0.469 0.000 2.392 127 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 127 V C 2.550 178.595 176.094 -0.081 0.000 1.059 127 V CA 2.067 64.271 62.300 -0.161 0.000 1.051 127 V CB -0.672 31.082 31.823 -0.116 0.000 0.658 127 V HN 0.576 nan 8.190 nan 0.000 0.455 128 Q N -0.441 119.228 119.800 -0.219 0.000 2.172 128 Q HA -0.220 4.120 4.340 -0.001 0.000 0.200 128 Q C 2.345 178.273 176.000 -0.120 0.000 0.964 128 Q CA 1.478 57.191 55.803 -0.149 0.000 0.855 128 Q CB -0.144 28.486 28.738 -0.179 0.000 0.918 128 Q HN 0.617 nan 8.270 nan 0.000 0.444 129 K N 0.094 120.351 120.400 -0.237 0.000 2.026 129 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 129 K C 1.600 178.262 176.600 0.104 0.000 1.048 129 K CA 1.461 57.677 56.287 -0.118 0.000 0.929 129 K CB -0.011 32.373 32.500 -0.195 0.000 0.713 129 K HN 0.184 nan 8.250 nan 0.000 0.439 130 W N 1.931 123.146 121.300 -0.142 0.000 2.381 130 W HA -0.049 4.610 4.660 -0.001 0.000 0.301 130 W C 1.945 178.451 176.519 -0.022 0.000 1.205 130 W CA 0.377 57.588 57.345 -0.223 0.000 1.285 130 W CB -0.811 28.262 29.460 -0.644 0.000 1.133 130 W HN 0.198 nan 8.180 nan 0.000 0.521 131 E N 0.245 120.684 120.200 0.399 0.000 2.171 131 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 131 E C 1.752 178.434 176.600 0.137 0.000 0.997 131 E CA 1.250 57.833 56.400 0.305 0.000 0.810 131 E CB -0.383 29.402 29.700 0.142 0.000 0.738 131 E HN 0.385 nan 8.360 nan 0.000 0.467 132 R N 0.034 120.585 120.500 0.084 0.000 2.334 132 R HA 0.223 4.563 4.340 -0.001 0.000 0.216 132 R C 0.554 176.866 176.300 0.021 0.000 0.905 132 R CA -0.211 55.908 56.100 0.032 0.000 1.064 132 R CB 0.266 30.567 30.300 0.002 0.000 1.046 132 R HN 0.024 nan 8.270 nan 0.000 0.508 133 L N 1.827 123.066 121.223 0.026 0.000 2.426 133 L HA 0.086 4.426 4.340 -0.001 0.000 0.271 133 L C 0.384 177.241 176.870 -0.022 0.000 1.169 133 L CA -0.165 54.665 54.840 -0.017 0.000 0.836 133 L CB 0.374 42.397 42.059 -0.060 0.000 1.112 133 L HN 0.164 nan 8.230 nan 0.000 0.465 134 N N 1.272 119.952 118.700 -0.033 0.000 2.445 134 N HA 0.152 4.891 4.740 -0.001 0.000 0.264 134 N C 0.751 176.237 175.510 -0.040 0.000 1.227 134 N CA 0.070 53.104 53.050 -0.028 0.000 0.963 134 N CB 1.294 39.767 38.487 -0.023 0.000 1.188 134 N HN 0.712 nan 8.380 nan 0.000 0.491 135 A N 0.768 123.569 122.820 -0.031 0.000 1.940 135 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 135 A C 1.356 178.910 177.584 -0.050 0.000 1.176 135 A CA 1.683 53.696 52.037 -0.040 0.000 0.631 135 A CB -0.502 18.482 19.000 -0.027 0.000 0.814 135 A HN 0.830 nan 8.150 nan 0.000 0.446 136 D N -0.119 120.259 120.400 -0.036 0.000 2.390 136 D HA -0.042 4.597 4.640 -0.001 0.000 0.235 136 D C 0.230 176.514 176.300 -0.028 0.000 1.040 136 D CA 0.371 54.355 54.000 -0.027 0.000 0.923 136 D CB -0.134 40.659 40.800 -0.011 0.000 0.886 136 D HN 0.602 nan 8.370 nan 0.000 0.532 137 E N 0.108 120.271 120.200 -0.062 0.000 2.235 137 E HA 0.284 4.633 4.350 -0.001 0.000 0.265 137 E C 0.002 176.525 176.600 -0.129 0.000 0.940 137 E CA -0.823 55.524 56.400 -0.088 0.000 0.819 137 E CB 1.494 31.122 29.700 -0.120 0.000 1.206 137 E HN 0.329 nan 8.360 nan 0.000 0.409 138 H N 0.041 118.988 119.070 -0.205 0.000 2.864 138 H HA 0.552 5.107 4.556 -0.001 0.000 0.354 138 H C -0.929 174.243 175.328 -0.261 0.000 1.208 138 H CA -1.042 54.837 56.048 -0.282 0.000 1.191 138 H CB 0.803 30.424 29.762 -0.236 0.000 1.889 138 H HN 0.333 nan 8.280 nan 0.000 0.574 139 I N 1.278 121.676 120.570 -0.286 0.000 2.377 139 I HA 0.126 4.295 4.170 -0.001 0.000 0.293 139 I C -0.053 175.951 176.117 -0.188 0.000 0.987 139 I CA -0.493 60.572 61.300 -0.391 0.000 1.185 139 I CB 1.698 39.193 38.000 -0.842 0.000 1.341 139 I HN 0.454 nan 8.210 nan 0.000 0.455 140 E N 5.324 125.450 120.200 -0.123 0.000 2.052 140 E HA 0.134 4.484 4.350 -0.001 0.000 0.283 140 E C 0.557 177.112 176.600 -0.076 0.000 1.071 140 E CA -0.277 56.078 56.400 -0.076 0.000 0.851 140 E CB 1.512 31.197 29.700 -0.024 0.000 1.066 140 E HN 0.457 nan 8.360 nan 0.000 0.396 141 V N 5.234 125.033 119.914 -0.191 0.000 2.255 141 V HA -0.148 3.972 4.120 -0.001 0.000 0.243 141 V C -1.008 175.095 176.094 0.015 0.000 1.038 141 V CA 1.397 63.622 62.300 -0.125 0.000 1.008 141 V CB -1.163 30.429 31.823 -0.386 0.000 0.645 141 V HN 0.549 nan 8.190 nan 0.000 0.449 142 P HA -0.131 nan 4.420 nan 0.000 0.218 142 P C 1.379 178.695 177.300 0.026 0.000 1.148 142 P CA 1.298 64.399 63.100 0.001 0.000 0.822 142 P CB 0.033 31.703 31.700 -0.049 0.000 0.784 143 E N -0.468 119.743 120.200 0.018 0.000 2.047 143 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 143 E C 1.758 178.374 176.600 0.027 0.000 0.987 143 E CA 1.245 57.656 56.400 0.018 0.000 0.799 143 E CB -0.902 28.804 29.700 0.009 0.000 0.752 143 E HN 0.231 nan 8.360 nan 0.000 0.449 144 D N -0.716 119.746 120.400 0.104 0.000 2.183 144 D HA -0.058 4.582 4.640 -0.001 0.000 0.203 144 D C 1.688 178.076 176.300 0.146 0.000 0.969 144 D CA 0.657 54.764 54.000 0.178 0.000 0.842 144 D CB 0.012 41.081 40.800 0.449 0.000 0.957 144 D HN 0.100 nan 8.370 nan 0.000 0.484 145 M N 0.248 119.939 119.600 0.152 0.000 2.132 145 M HA -0.079 4.401 4.480 -0.001 0.000 0.263 145 M C 2.109 178.472 176.300 0.106 0.000 1.065 145 M CA 1.076 56.461 55.300 0.141 0.000 1.122 145 M CB -1.266 31.418 32.600 0.140 0.000 1.365 145 M HN -0.072 nan 8.290 nan 0.000 0.411 146 T N 0.476 115.076 114.554 0.076 0.000 2.746 146 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 146 T C 1.972 176.638 174.700 -0.058 0.000 1.039 146 T CA 1.195 63.341 62.100 0.076 0.000 1.142 146 T CB -0.147 68.768 68.868 0.078 0.000 0.866 146 T HN 0.374 nan 8.240 nan 0.000 0.444 147 R N 0.371 120.758 120.500 -0.189 0.000 2.091 147 R HA -0.065 4.275 4.340 -0.001 0.000 0.238 147 R C 2.459 178.558 176.300 -0.335 0.000 1.136 147 R CA 1.298 57.115 56.100 -0.472 0.000 0.959 147 R CB -0.667 28.983 30.300 -1.083 0.000 0.856 147 R HN 0.307 nan 8.270 nan 0.000 0.437 148 L N 0.794 121.973 121.223 -0.073 0.000 2.027 148 L HA -0.174 4.166 4.340 -0.001 0.000 0.206 148 L C 2.582 179.535 176.870 0.139 0.000 1.074 148 L CA 2.217 57.153 54.840 0.160 0.000 0.745 148 L CB -0.501 41.685 42.059 0.212 0.000 0.898 148 L HN 0.305 nan 8.230 nan 0.000 0.433 149 T N -2.553 112.085 114.554 0.140 0.000 2.896 149 T HA -0.168 4.182 4.350 -0.001 0.000 0.263 149 T C 1.888 176.699 174.700 0.186 0.000 1.050 149 T CA 1.115 63.346 62.100 0.217 0.000 1.140 149 T CB -0.699 68.333 68.868 0.274 0.000 0.877 149 T HN 0.268 nan 8.240 nan 0.000 0.457 150 L N 2.004 123.210 121.223 -0.028 0.000 1.989 150 L HA -0.039 4.300 4.340 -0.001 0.000 0.211 150 L C 2.004 178.889 176.870 0.025 0.000 1.071 150 L CA 2.166 56.816 54.840 -0.316 0.000 0.749 150 L CB -0.934 40.673 42.059 -0.754 0.000 0.890 150 L HN 0.106 nan 8.230 nan 0.000 0.431 151 D N -1.145 119.319 120.400 0.107 0.000 2.149 151 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 151 D C 2.108 178.569 176.300 0.267 0.000 0.990 151 D CA 1.776 55.950 54.000 0.290 0.000 0.839 151 D CB -0.294 40.635 40.800 0.215 0.000 0.948 151 D HN 0.399 nan 8.370 nan 0.000 0.460 152 T N 0.455 115.149 114.554 0.232 0.000 2.746 152 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 152 T C 1.877 176.760 174.700 0.304 0.000 1.039 152 T CA 0.512 62.755 62.100 0.240 0.000 1.142 152 T CB -0.201 68.808 68.868 0.236 0.000 0.866 152 T HN 0.064 nan 8.240 nan 0.000 0.444 153 I N 1.584 122.355 120.570 0.336 0.000 2.546 153 I HA 0.097 4.266 4.170 -0.001 0.000 0.255 153 I C 2.374 178.690 176.117 0.331 0.000 1.163 153 I CA 0.621 62.089 61.300 0.281 0.000 1.457 153 I CB -0.901 37.251 38.000 0.254 0.000 1.092 153 I HN 0.235 nan 8.210 nan 0.000 0.434 154 G N 0.216 109.283 108.800 0.445 0.000 2.402 154 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 154 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 154 G C 1.554 176.566 174.900 0.187 0.000 1.162 154 G CA 0.899 46.240 45.100 0.401 0.000 0.777 154 G HN 0.383 nan 8.290 nan 0.000 0.539 155 L N 0.316 121.617 121.223 0.129 0.000 2.049 155 L HA 0.150 4.489 4.340 -0.001 0.000 0.203 155 L C 2.853 179.753 176.870 0.051 0.000 1.074 155 L CA 1.259 56.140 54.840 0.069 0.000 0.749 155 L CB -0.796 41.305 42.059 0.070 0.000 0.907 155 L HN 0.248 nan 8.230 nan 0.000 0.439 156 C N -0.456 118.868 119.300 0.039 0.000 2.446 156 C HA 0.004 4.464 4.460 -0.001 0.000 0.277 156 C C 2.683 177.535 174.990 -0.230 0.000 1.275 156 C CA 0.745 59.722 59.018 -0.069 0.000 1.727 156 C CB -1.656 25.998 27.740 -0.144 0.000 2.010 156 C HN 0.724 nan 8.230 nan 0.000 0.486 157 G N -1.461 107.123 108.800 -0.359 0.000 2.453 157 G HA2 0.035 3.994 3.960 -0.001 0.000 0.215 157 G HA3 0.035 3.994 3.960 -0.001 0.000 0.215 157 G C 0.955 175.263 174.900 -0.986 0.000 1.147 157 G CA 0.665 45.248 45.100 -0.861 0.000 0.802 157 G HN 0.524 nan 8.290 nan 0.000 0.535 158 F N -1.419 118.517 119.950 -0.023 0.000 2.915 158 F HA 0.339 4.866 4.527 -0.000 0.000 0.347 158 F C 0.817 176.618 175.800 0.002 0.000 1.104 158 F CA -1.038 56.950 58.000 -0.020 0.000 1.126 158 F CB -0.105 38.875 39.000 -0.035 0.000 1.145 158 F HN 0.007 nan 8.300 nan 0.000 0.541 159 N N 0.932 119.697 118.700 0.108 0.000 2.710 159 N HA -0.311 4.428 4.740 -0.001 0.000 0.249 159 N C -0.937 174.613 175.510 0.067 0.000 1.059 159 N CA 0.517 53.609 53.050 0.069 0.000 0.720 159 N CB -1.447 37.067 38.487 0.046 0.000 0.983 159 N HN 0.469 nan 8.380 nan 0.000 0.544 160 Y N 0.264 120.499 120.300 -0.108 0.000 2.352 160 Y HA 0.502 5.052 4.550 -0.001 0.000 0.339 160 Y C 0.318 175.986 175.900 -0.388 0.000 0.992 160 Y CA -0.952 56.983 58.100 -0.275 0.000 1.100 160 Y CB 0.933 39.142 38.460 -0.419 0.000 1.192 160 Y HN -0.028 nan 8.280 nan 0.000 0.458 161 R N 6.281 126.310 120.500 -0.785 0.000 2.204 161 R HA 0.195 4.535 4.340 -0.001 0.000 0.341 161 R C 0.022 175.994 176.300 -0.547 0.000 1.035 161 R CA -0.142 55.655 56.100 -0.504 0.000 0.887 161 R CB 0.260 30.382 30.300 -0.297 0.000 1.114 161 R HN 0.821 nan 8.270 nan 0.000 0.473 162 F N 1.202 121.112 119.950 -0.066 0.000 2.502 162 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 162 F C 0.786 176.652 175.800 0.109 0.000 1.111 162 F CA 0.047 58.061 58.000 0.023 0.000 1.445 162 F CB 0.114 39.024 39.000 -0.151 0.000 1.081 162 F HN 0.520 nan 8.300 nan 0.000 0.558 163 N N 0.495 119.339 118.700 0.240 0.000 2.705 163 N HA -0.200 4.540 4.740 -0.001 0.000 0.255 163 N C 0.977 176.709 175.510 0.370 0.000 1.008 163 N CA 0.805 54.044 53.050 0.316 0.000 0.742 163 N CB -1.234 37.324 38.487 0.118 0.000 0.906 163 N HN 0.167 nan 8.380 nan 0.000 0.541 164 S N -0.992 114.843 115.700 0.226 0.000 2.428 164 S HA 0.027 4.497 4.470 -0.001 0.000 0.230 164 S C 1.301 175.846 174.600 -0.092 0.000 1.014 164 S CA 0.514 58.733 58.200 0.030 0.000 0.957 164 S CB -0.041 63.042 63.200 -0.194 0.000 0.784 164 S HN 0.443 nan 8.310 nan 0.000 0.499 165 F N 0.007 120.010 119.950 0.087 0.000 2.802 165 F HA 0.123 4.649 4.527 -0.001 0.000 0.300 165 F C 0.724 176.380 175.800 -0.240 0.000 1.168 165 F CA 0.208 58.156 58.000 -0.086 0.000 1.433 165 F CB -0.434 38.457 39.000 -0.182 0.000 1.115 165 F HN 0.234 nan 8.300 nan 0.000 0.582 166 Y N 0.080 120.480 120.300 0.167 0.000 2.583 166 Y HA 0.310 4.859 4.550 -0.001 0.000 0.294 166 Y C 0.120 176.059 175.900 0.066 0.000 1.170 166 Y CA -0.305 57.857 58.100 0.102 0.000 1.265 166 Y CB -0.253 38.254 38.460 0.077 0.000 1.119 166 Y HN -0.196 nan 8.280 nan 0.000 0.522 167 R N 0.494 121.076 120.500 0.137 0.000 2.533 167 R HA 0.152 4.492 4.340 -0.001 0.000 0.288 167 R C -0.091 176.236 176.300 0.045 0.000 1.039 167 R CA -0.395 55.754 56.100 0.082 0.000 0.909 167 R CB 1.203 31.544 30.300 0.067 0.000 1.195 167 R HN 0.198 nan 8.270 nan 0.000 0.438 168 D N 1.157 121.577 120.400 0.033 0.000 2.323 168 D HA -0.069 4.571 4.640 -0.001 0.000 0.209 168 D C -0.080 176.225 176.300 0.009 0.000 0.973 168 D CA 0.672 54.683 54.000 0.020 0.000 0.874 168 D CB 0.646 41.455 40.800 0.014 0.000 0.930 168 D HN 0.247 nan 8.370 nan 0.000 0.521 169 Q N 0.902 120.706 119.800 0.007 0.000 2.195 169 Q HA 0.432 4.772 4.340 -0.001 0.000 0.250 169 Q C -2.403 173.599 176.000 0.003 0.000 0.988 169 Q CA -2.173 53.631 55.803 0.002 0.000 0.911 169 Q CB 0.835 29.572 28.738 -0.002 0.000 1.258 169 Q HN 0.018 nan 8.270 nan 0.000 0.475 170 P HA -0.048 nan 4.420 nan 0.000 0.266 170 P C -0.133 177.193 177.300 0.044 0.000 1.195 170 P CA 0.119 63.230 63.100 0.018 0.000 0.768 170 P CB 0.270 31.981 31.700 0.018 0.000 0.838 171 H N 4.797 123.848 119.070 -0.031 0.000 3.092 171 H HA -0.071 4.485 4.556 -0.001 0.000 0.332 171 H C -1.273 174.065 175.328 0.016 0.000 1.029 171 H CA -0.475 55.571 56.048 -0.005 0.000 1.376 171 H CB 0.274 30.006 29.762 -0.049 0.000 1.329 171 H HN 0.277 nan 8.280 nan 0.000 0.598 172 P HA -0.213 nan 4.420 nan 0.000 0.216 172 P C 1.549 178.938 177.300 0.149 0.000 1.154 172 P CA 1.318 64.429 63.100 0.018 0.000 0.865 172 P CB -0.219 31.445 31.700 -0.060 0.000 0.789 173 F N 0.120 120.200 119.950 0.217 0.000 2.095 173 F HA -0.228 4.299 4.527 -0.001 0.000 0.298 173 F C 2.032 177.813 175.800 -0.032 0.000 1.104 173 F CA 1.391 59.421 58.000 0.051 0.000 1.232 173 F CB -0.499 38.468 39.000 -0.055 0.000 0.987 173 F HN -0.240 nan 8.300 nan 0.000 0.475 174 I N 0.150 120.841 120.570 0.201 0.000 2.163 174 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 174 I C 2.321 178.433 176.117 -0.008 0.000 1.085 174 I CA 1.983 63.335 61.300 0.087 0.000 1.347 174 I CB -1.918 36.125 38.000 0.072 0.000 1.044 174 I HN 0.187 nan 8.210 nan 0.000 0.408 175 T N 0.882 115.430 114.554 -0.009 0.000 2.720 175 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 175 T C 2.161 176.809 174.700 -0.085 0.000 1.037 175 T CA 1.911 63.990 62.100 -0.035 0.000 1.144 175 T CB -0.262 68.591 68.868 -0.025 0.000 0.864 175 T HN 0.305 nan 8.240 nan 0.000 0.444 176 S N 1.269 116.881 115.700 -0.147 0.000 2.345 176 S HA -0.039 4.430 4.470 -0.001 0.000 0.220 176 S C 2.023 176.444 174.600 -0.298 0.000 1.031 176 S CA 1.200 59.261 58.200 -0.230 0.000 0.996 176 S CB -0.503 62.517 63.200 -0.300 0.000 0.882 176 S HN 0.438 nan 8.310 nan 0.000 0.445 177 M N 1.571 120.938 119.600 -0.389 0.000 2.088 177 M HA -0.190 4.290 4.480 -0.001 0.000 0.256 177 M C 1.979 178.201 176.300 -0.131 0.000 1.071 177 M CA 1.878 56.986 55.300 -0.320 0.000 1.097 177 M CB -0.502 31.960 32.600 -0.231 0.000 1.315 177 M HN 0.191 nan 8.290 nan 0.000 0.406 178 V N 0.121 119.994 119.914 -0.068 0.000 2.407 178 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 178 V C 2.464 178.553 176.094 -0.009 0.000 1.055 178 V CA 2.251 64.542 62.300 -0.015 0.000 1.049 178 V CB -0.922 30.900 31.823 -0.003 0.000 0.662 178 V HN 0.540 nan 8.190 nan 0.000 0.455 179 R N -0.090 120.391 120.500 -0.031 0.000 2.092 179 R HA -0.083 4.257 4.340 -0.001 0.000 0.231 179 R C 2.287 178.618 176.300 0.051 0.000 1.119 179 R CA 1.383 57.482 56.100 -0.002 0.000 0.970 179 R CB -0.369 29.921 30.300 -0.017 0.000 0.864 179 R HN 0.497 nan 8.270 nan 0.000 0.440 180 A N 0.797 123.626 122.820 0.015 0.000 1.898 180 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 180 A C 2.110 179.884 177.584 0.317 0.000 1.181 180 A CA 1.004 53.139 52.037 0.165 0.000 0.620 180 A CB -0.482 18.329 19.000 -0.314 0.000 0.819 180 A HN 0.317 nan 8.150 nan 0.000 0.442 181 L N -0.724 120.609 121.223 0.183 0.000 2.083 181 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 181 L C 2.366 179.320 176.870 0.140 0.000 1.083 181 L CA 1.865 56.830 54.840 0.208 0.000 0.752 181 L CB -0.540 41.600 42.059 0.135 0.000 0.899 181 L HN 0.526 nan 8.230 nan 0.000 0.433 182 D N -0.140 120.311 120.400 0.084 0.000 2.117 182 D HA -0.269 4.371 4.640 -0.001 0.000 0.197 182 D C 2.055 178.358 176.300 0.005 0.000 0.987 182 D CA 1.193 55.216 54.000 0.039 0.000 0.829 182 D CB 0.217 41.030 40.800 0.022 0.000 0.961 182 D HN 0.180 nan 8.370 nan 0.000 0.460 183 E N 0.136 120.336 120.200 -0.000 0.000 2.072 183 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 183 E C 1.864 178.295 176.600 -0.283 0.000 0.985 183 E CA 1.442 57.752 56.400 -0.151 0.000 0.801 183 E CB -0.627 28.976 29.700 -0.162 0.000 0.750 183 E HN 0.287 nan 8.360 nan 0.000 0.452 184 A N 0.796 123.543 122.820 -0.122 0.000 1.940 184 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 184 A C 2.368 179.996 177.584 0.073 0.000 1.176 184 A CA 1.835 53.861 52.037 -0.017 0.000 0.631 184 A CB -0.657 18.524 19.000 0.302 0.000 0.814 184 A HN 0.473 nan 8.150 nan 0.000 0.446 185 M N -0.253 119.380 119.600 0.055 0.000 2.099 185 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 185 M C 1.577 177.870 176.300 -0.012 0.000 1.067 185 M CA 1.728 57.058 55.300 0.050 0.000 1.124 185 M CB -0.401 32.226 32.600 0.046 0.000 1.353 185 M HN 0.447 nan 8.290 nan 0.000 0.410 186 N N 0.813 119.468 118.700 -0.075 0.000 2.166 186 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 186 N C 1.502 176.899 175.510 -0.189 0.000 1.019 186 N CA 1.336 54.318 53.050 -0.114 0.000 0.856 186 N CB -0.494 37.920 38.487 -0.122 0.000 0.993 186 N HN 0.412 nan 8.380 nan 0.000 0.426 187 K N 0.812 121.023 120.400 -0.316 0.000 2.160 187 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 187 K C 2.081 178.576 176.600 -0.175 0.000 1.047 187 K CA 0.704 56.698 56.287 -0.488 0.000 0.930 187 K CB -0.192 31.629 32.500 -1.131 0.000 0.720 187 K HN 0.117 nan 8.250 nan 0.000 0.450 188 L N 0.371 121.634 121.223 0.067 0.000 2.083 188 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 188 L C 2.689 179.615 176.870 0.093 0.000 1.083 188 L CA 1.878 56.831 54.840 0.188 0.000 0.752 188 L CB -0.501 41.665 42.059 0.178 0.000 0.899 188 L HN 0.325 nan 8.230 nan 0.000 0.433 189 Q N 0.522 120.338 119.800 0.026 0.000 2.222 189 Q HA 0.134 4.473 4.340 -0.001 0.000 0.206 189 Q C 0.554 176.550 176.000 -0.007 0.000 0.877 189 Q CA -0.040 55.782 55.803 0.032 0.000 0.958 189 Q CB -0.397 28.357 28.738 0.026 0.000 1.075 189 Q HN 0.440 nan 8.270 nan 0.000 0.483 190 R N -0.061 120.402 120.500 -0.062 0.000 2.207 190 R HA 0.608 4.948 4.340 -0.001 0.000 0.334 190 R C 1.117 177.403 176.300 -0.023 0.000 1.013 190 R CA 0.284 56.322 56.100 -0.103 0.000 0.858 190 R CB 1.470 31.556 30.300 -0.355 0.000 1.094 190 R HN 0.341 nan 8.270 nan 0.000 0.457 191 A N 3.019 125.854 122.820 0.025 0.000 1.898 191 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 191 A C 1.062 178.675 177.584 0.048 0.000 1.181 191 A CA 1.970 54.034 52.037 0.045 0.000 0.620 191 A CB -0.502 18.527 19.000 0.050 0.000 0.819 191 A HN 0.836 nan 8.150 nan 0.000 0.442 196 P HA 0.035 nan 4.420 nan 0.000 0.236 196 P C 0.801 178.023 177.300 -0.129 0.000 1.172 196 P CA 0.264 63.335 63.100 -0.048 0.000 0.759 196 P CB 0.050 31.728 31.700 -0.037 0.000 0.843 197 A N -1.119 121.524 122.820 -0.295 0.000 2.123 197 A HA -0.052 4.268 4.320 -0.001 0.000 0.214 197 A C 0.963 178.254 177.584 -0.487 0.000 1.152 197 A CA 0.618 52.375 52.037 -0.466 0.000 0.728 197 A CB -0.872 17.707 19.000 -0.702 0.000 0.814 197 A HN 0.149 nan 8.150 nan 0.000 0.464 198 Y N -0.305 119.977 120.300 -0.029 0.000 2.681 198 Y HA 0.188 4.738 4.550 -0.001 0.000 0.267 198 Y C 0.964 176.845 175.900 -0.033 0.000 1.166 198 Y CA -1.070 57.005 58.100 -0.042 0.000 1.209 198 Y CB -0.053 38.368 38.460 -0.064 0.000 1.161 198 Y HN 0.191 nan 8.280 nan 0.000 0.534 199 D N 0.646 121.083 120.400 0.062 0.000 2.144 199 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 199 D C 2.052 178.380 176.300 0.047 0.000 0.978 199 D CA 1.321 55.350 54.000 0.048 0.000 0.833 199 D CB 0.192 41.003 40.800 0.019 0.000 0.961 199 D HN 0.360 nan 8.370 nan 0.000 0.470 200 E N 0.877 121.098 120.200 0.036 0.000 2.072 200 E HA -0.148 4.202 4.350 -0.001 0.000 0.190 200 E C 1.976 178.606 176.600 0.050 0.000 0.982 200 E CA 1.708 58.129 56.400 0.035 0.000 0.803 200 E CB -0.809 28.902 29.700 0.019 0.000 0.755 200 E HN 0.299 nan 8.360 nan 0.000 0.453 201 N N 1.077 119.813 118.700 0.060 0.000 2.104 201 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 201 N C 1.888 177.433 175.510 0.059 0.000 1.024 201 N CA 1.870 54.948 53.050 0.047 0.000 0.853 201 N CB -0.665 37.842 38.487 0.035 0.000 1.008 201 N HN 0.223 nan 8.380 nan 0.000 0.424 202 K N -0.645 119.793 120.400 0.064 0.000 2.147 202 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 202 K C 2.359 179.048 176.600 0.149 0.000 1.049 202 K CA 0.900 57.251 56.287 0.107 0.000 0.936 202 K CB -0.044 32.505 32.500 0.081 0.000 0.722 202 K HN 0.329 nan 8.250 nan 0.000 0.446 203 R N 0.745 121.304 120.500 0.098 0.000 2.100 203 R HA -0.088 4.251 4.340 -0.001 0.000 0.220 203 R C 2.219 178.557 176.300 0.064 0.000 1.091 203 R CA 0.958 57.102 56.100 0.072 0.000 0.986 203 R CB 0.154 30.481 30.300 0.046 0.000 0.888 203 R HN 0.038 nan 8.270 nan 0.000 0.444 204 Q N -0.109 119.734 119.800 0.073 0.000 2.167 204 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 204 Q C 1.557 177.610 176.000 0.087 0.000 0.970 204 Q CA 1.439 57.277 55.803 0.058 0.000 0.855 204 Q CB -0.378 28.392 28.738 0.052 0.000 0.911 204 Q HN 0.269 nan 8.270 nan 0.000 0.438 205 F N 0.566 120.494 119.950 -0.037 0.000 2.134 205 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 205 F C 1.936 177.712 175.800 -0.041 0.000 1.097 205 F CA 1.562 59.536 58.000 -0.043 0.000 1.264 205 F CB -0.087 38.901 39.000 -0.020 0.000 1.001 205 F HN 0.163 nan 8.300 nan 0.000 0.479 206 Q N -0.037 119.760 119.800 -0.004 0.000 2.172 206 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 206 Q C 2.200 178.135 176.000 -0.108 0.000 0.964 206 Q CA 1.491 57.248 55.803 -0.076 0.000 0.855 206 Q CB -0.606 28.138 28.738 0.010 0.000 0.918 206 Q HN 0.609 nan 8.270 nan 0.000 0.444 207 E N 0.876 121.031 120.200 -0.075 0.000 2.072 207 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 207 E C 1.151 177.669 176.600 -0.136 0.000 0.985 207 E CA 0.892 57.245 56.400 -0.079 0.000 0.801 207 E CB 0.235 29.909 29.700 -0.043 0.000 0.750 207 E HN 0.195 nan 8.360 nan 0.000 0.452 208 D N 0.435 120.727 120.400 -0.180 0.000 2.144 208 D HA -0.147 4.492 4.640 -0.001 0.000 0.199 208 D C 2.004 178.064 176.300 -0.399 0.000 0.984 208 D CA 0.848 54.686 54.000 -0.271 0.000 0.834 208 D CB -0.101 40.537 40.800 -0.270 0.000 0.955 208 D HN 0.298 nan 8.370 nan 0.000 0.465 209 I N 0.796 121.102 120.570 -0.440 0.000 2.202 209 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 209 I C 2.493 178.471 176.117 -0.232 0.000 1.091 209 I CA 0.971 62.023 61.300 -0.413 0.000 1.368 209 I CB -0.023 37.764 38.000 -0.355 0.000 1.058 209 I HN -0.138 nan 8.210 nan 0.000 0.410 210 K N 0.036 120.339 120.400 -0.162 0.000 2.057 210 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 210 K C 2.013 178.561 176.600 -0.086 0.000 1.049 210 K CA 1.222 57.452 56.287 -0.095 0.000 0.931 210 K CB -1.019 31.441 32.500 -0.066 0.000 0.714 210 K HN 0.259 nan 8.250 nan 0.000 0.440 211 V N 1.502 121.346 119.914 -0.116 0.000 2.231 211 V HA -0.362 3.758 4.120 -0.001 0.000 0.248 211 V C 2.419 178.471 176.094 -0.070 0.000 1.054 211 V CA 2.436 64.682 62.300 -0.091 0.000 1.015 211 V CB -0.614 31.134 31.823 -0.124 0.000 0.638 211 V HN 0.436 nan 8.190 nan 0.000 0.444 212 M N -0.283 119.192 119.600 -0.208 0.000 2.082 212 M HA -0.233 4.247 4.480 -0.001 0.000 0.258 212 M C 2.183 178.544 176.300 0.102 0.000 1.069 212 M CA 1.945 57.125 55.300 -0.200 0.000 1.102 212 M CB -0.812 31.515 32.600 -0.456 0.000 1.336 212 M HN 0.409 nan 8.290 nan 0.000 0.404 213 N N 0.444 119.149 118.700 0.008 0.000 2.289 213 N HA -0.147 4.593 4.740 -0.001 0.000 0.184 213 N C 0.971 176.493 175.510 0.020 0.000 1.016 213 N CA 1.353 54.415 53.050 0.021 0.000 0.872 213 N CB -0.220 38.259 38.487 -0.014 0.000 0.973 213 N HN 0.332 nan 8.380 nan 0.000 0.433 214 D N 0.773 121.190 120.400 0.029 0.000 2.144 214 D HA -0.038 4.601 4.640 -0.001 0.000 0.200 214 D C 2.030 178.351 176.300 0.034 0.000 0.978 214 D CA 0.205 54.220 54.000 0.026 0.000 0.833 214 D CB -0.075 40.741 40.800 0.028 0.000 0.961 214 D HN 0.157 nan 8.370 nan 0.000 0.470 215 L N 0.190 121.468 121.223 0.091 0.000 2.046 215 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 215 L C 2.037 178.843 176.870 -0.105 0.000 1.077 215 L CA 0.878 55.739 54.840 0.035 0.000 0.747 215 L CB -0.100 42.050 42.059 0.153 0.000 0.896 215 L HN -0.011 nan 8.230 nan 0.000 0.432 216 V N 0.395 120.278 119.914 -0.052 0.000 2.287 216 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 216 V C 2.201 178.217 176.094 -0.130 0.000 1.053 216 V CA 2.222 64.454 62.300 -0.113 0.000 1.027 216 V CB -0.708 31.083 31.823 -0.052 0.000 0.646 216 V HN 0.553 nan 8.190 nan 0.000 0.447 217 D N 0.631 120.982 120.400 -0.082 0.000 2.097 217 D HA -0.158 4.482 4.640 -0.001 0.000 0.195 217 D C 2.346 178.595 176.300 -0.085 0.000 0.989 217 D CA 2.010 55.969 54.000 -0.068 0.000 0.827 217 D CB -0.527 40.249 40.800 -0.039 0.000 0.966 217 D HN 0.529 nan 8.370 nan 0.000 0.456 218 K N 1.365 121.704 120.400 -0.102 0.000 2.034 218 K HA -0.178 4.142 4.320 -0.001 0.000 0.214 218 K C 2.314 178.778 176.600 -0.227 0.000 1.051 218 K CA 1.578 57.789 56.287 -0.127 0.000 0.931 218 K CB -1.372 31.055 32.500 -0.122 0.000 0.715 218 K HN 0.230 nan 8.250 nan 0.000 0.446 219 I N 0.282 120.611 120.570 -0.401 0.000 2.142 219 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 219 I C 2.470 178.495 176.117 -0.154 0.000 1.078 219 I CA 1.036 62.097 61.300 -0.397 0.000 1.343 219 I CB -0.195 37.515 38.000 -0.484 0.000 1.046 219 I HN 0.262 nan 8.210 nan 0.000 0.405 220 I N 1.102 121.596 120.570 -0.128 0.000 2.118 220 I HA -0.336 3.834 4.170 -0.001 0.000 0.241 220 I C 2.762 178.859 176.117 -0.034 0.000 1.070 220 I CA 2.070 63.333 61.300 -0.061 0.000 1.327 220 I CB -1.536 36.430 38.000 -0.057 0.000 1.034 220 I HN 0.225 nan 8.210 nan 0.000 0.405 221 A N -0.245 122.553 122.820 -0.037 0.000 2.067 221 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 221 A C 2.034 179.621 177.584 0.005 0.000 1.158 221 A CA 1.884 53.913 52.037 -0.014 0.000 0.661 221 A CB -0.658 18.335 19.000 -0.012 0.000 0.801 221 A HN 0.423 nan 8.150 nan 0.000 0.452 222 D N -1.045 119.363 120.400 0.013 0.000 2.137 222 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 222 D C 2.166 178.491 176.300 0.041 0.000 0.970 222 D CA 0.998 55.031 54.000 0.055 0.000 0.837 222 D CB 0.022 40.909 40.800 0.145 0.000 0.981 222 D HN 0.256 nan 8.370 nan 0.000 0.475 223 R N 0.585 121.105 120.500 0.033 0.000 2.115 223 R HA -0.055 4.284 4.340 -0.001 0.000 0.230 223 R C 2.117 178.425 176.300 0.012 0.000 1.111 223 R CA 2.124 58.241 56.100 0.027 0.000 0.976 223 R CB -0.675 29.644 30.300 0.032 0.000 0.870 223 R HN 0.102 nan 8.270 nan 0.000 0.445 224 K N 0.274 120.679 120.400 0.007 0.000 1.965 224 K HA 0.086 4.405 4.320 -0.001 0.000 0.214 224 K C 1.676 178.277 176.600 0.002 0.000 1.046 224 K CA 1.481 57.770 56.287 0.002 0.000 0.944 224 K CB -1.486 31.013 32.500 -0.001 0.000 0.726 224 K HN 0.407 nan 8.250 nan 0.000 0.441 225 A N 1.362 124.185 122.820 0.005 0.000 2.711 225 A HA 0.453 4.773 4.320 -0.001 0.000 0.242 225 A C 0.487 178.073 177.584 0.003 0.000 1.607 225 A CA 0.849 52.889 52.037 0.004 0.000 1.370 225 A CB -1.423 17.580 19.000 0.006 0.000 0.934 225 A HN 1.250 nan 8.150 nan 0.000 0.628 231 D N 2.805 123.164 120.400 -0.069 0.000 2.364 231 D HA 0.437 5.077 4.640 -0.001 0.000 0.251 231 D C -1.348 174.930 176.300 -0.037 0.000 1.282 231 D CA -0.158 53.779 54.000 -0.104 0.000 0.927 231 D CB 0.496 41.245 40.800 -0.085 0.000 1.267 231 D HN 0.596 nan 8.370 nan 0.000 0.531 232 D N 0.671 121.049 120.400 -0.037 0.000 2.825 232 D HA 0.098 4.737 4.640 -0.001 0.000 0.327 232 D C 1.020 177.340 176.300 0.033 0.000 1.277 232 D CA -0.700 53.318 54.000 0.031 0.000 0.950 232 D CB 0.318 41.113 40.800 -0.008 0.000 1.438 232 D HN 0.004 nan 8.370 nan 0.000 0.526 233 L N -0.334 120.789 121.223 -0.168 0.000 2.013 233 L HA -0.075 4.265 4.340 -0.001 0.000 0.212 233 L C 2.119 178.881 176.870 -0.180 0.000 1.073 233 L CA 1.556 56.209 54.840 -0.312 0.000 0.753 233 L CB -1.230 40.382 42.059 -0.746 0.000 0.890 233 L HN 0.623 nan 8.230 nan 0.000 0.432 234 L N -1.078 120.038 121.223 -0.179 0.000 2.017 234 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 234 L C 2.414 179.280 176.870 -0.006 0.000 1.073 234 L CA 2.341 57.198 54.840 0.029 0.000 0.745 234 L CB -1.214 40.937 42.059 0.153 0.000 0.894 234 L HN 0.349 nan 8.230 nan 0.000 0.432 235 T N -1.069 113.442 114.554 -0.072 0.000 2.597 235 T HA -0.308 4.042 4.350 -0.001 0.000 0.267 235 T C 1.737 176.328 174.700 -0.181 0.000 1.053 235 T CA 2.283 64.285 62.100 -0.163 0.000 1.165 235 T CB -0.725 67.966 68.868 -0.295 0.000 0.863 235 T HN 0.537 nan 8.240 nan 0.000 0.427 236 H N 0.279 119.306 119.070 -0.072 0.000 2.423 236 H HA 0.167 4.723 4.556 -0.000 0.000 0.297 236 H C 2.312 177.617 175.328 -0.038 0.000 1.075 236 H CA 1.080 57.090 56.048 -0.063 0.000 1.342 236 H CB -0.337 29.370 29.762 -0.092 0.000 1.395 236 H HN 0.254 nan 8.280 nan 0.000 0.530 237 M N -0.222 119.424 119.600 0.077 0.000 2.159 237 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 237 M C 1.500 177.829 176.300 0.049 0.000 1.063 237 M CA 1.501 56.843 55.300 0.069 0.000 1.110 237 M CB -0.012 32.642 32.600 0.091 0.000 1.374 237 M HN 0.240 nan 8.290 nan 0.000 0.411 238 L N -1.024 120.212 121.223 0.022 0.000 2.202 238 L HA -0.041 4.299 4.340 -0.001 0.000 0.205 238 L C 1.715 178.582 176.870 -0.005 0.000 1.083 238 L CA 0.554 55.399 54.840 0.009 0.000 0.790 238 L CB -0.319 41.739 42.059 -0.001 0.000 0.942 238 L HN 0.276 nan 8.230 nan 0.000 0.452 239 N N -0.456 118.229 118.700 -0.025 0.000 2.273 239 N HA 0.099 4.838 4.740 -0.001 0.000 0.192 239 N C 0.847 176.350 175.510 -0.012 0.000 1.132 239 N CA 0.366 53.396 53.050 -0.033 0.000 0.887 239 N CB 0.419 38.860 38.487 -0.077 0.000 1.048 239 N HN 0.143 nan 8.380 nan 0.000 0.490 240 G N 0.686 109.495 108.800 0.014 0.000 2.467 240 G HA2 0.398 4.358 3.960 -0.001 0.000 0.257 240 G HA3 0.398 4.358 3.960 -0.001 0.000 0.257 240 G C -0.386 174.535 174.900 0.034 0.000 1.227 240 G CA -0.074 45.055 45.100 0.049 0.000 0.835 240 G HN -0.004 nan 8.290 nan 0.000 0.556 241 K N 0.378 120.795 120.400 0.029 0.000 2.378 241 K HA 0.210 4.529 4.320 -0.001 0.000 0.252 241 K C -1.145 175.464 176.600 0.015 0.000 0.931 241 K CA -0.814 55.485 56.287 0.020 0.000 0.794 241 K CB 2.241 34.750 32.500 0.016 0.000 1.181 241 K HN 0.533 nan 8.250 nan 0.000 0.425 242 D N 3.676 124.083 120.400 0.012 0.000 2.382 242 D HA 0.063 4.703 4.640 -0.001 0.000 0.259 242 D C -2.107 174.197 176.300 0.007 0.000 1.224 242 D CA -1.748 52.255 54.000 0.003 0.000 0.894 242 D CB 0.888 41.690 40.800 0.003 0.000 1.127 242 D HN 0.066 nan 8.370 nan 0.000 0.487 243 P HA 0.137 nan 4.420 nan 0.000 0.232 243 P C -0.337 176.971 177.300 0.013 0.000 1.738 243 P CA 0.414 63.519 63.100 0.008 0.000 0.948 243 P CB 0.245 31.948 31.700 0.005 0.000 1.943 244 E N -1.399 118.811 120.200 0.016 0.000 2.768 244 E HA -0.039 4.310 4.350 -0.001 0.000 0.267 244 E C 1.064 177.678 176.600 0.023 0.000 1.138 244 E CA 0.537 56.950 56.400 0.021 0.000 1.914 244 E CB 0.020 29.734 29.700 0.024 0.000 2.770 244 E HN 0.235 nan 8.360 nan 0.000 1.037 245 T N -2.239 112.329 114.554 0.023 0.000 3.014 245 T HA 0.289 4.638 4.350 -0.001 0.000 0.250 245 T C 1.545 176.258 174.700 0.022 0.000 1.060 245 T CA 0.914 63.029 62.100 0.025 0.000 1.040 245 T CB 0.964 69.850 68.868 0.030 0.000 0.971 245 T HN 0.388 nan 8.240 nan 0.000 0.497 246 G N 2.278 111.089 108.800 0.019 0.000 2.184 246 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.264 246 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.264 246 G C -0.173 174.738 174.900 0.019 0.000 0.975 246 G CA 0.351 45.462 45.100 0.017 0.000 0.642 246 G HN 0.919 nan 8.290 nan 0.000 0.536 247 E N 1.048 121.261 120.200 0.022 0.000 2.242 247 E HA 0.682 5.031 4.350 -0.001 0.000 0.275 247 E C -2.462 174.154 176.600 0.027 0.000 1.002 247 E CA -2.318 54.097 56.400 0.026 0.000 0.841 247 E CB 2.406 32.125 29.700 0.031 0.000 1.109 247 E HN 0.271 nan 8.360 nan 0.000 0.394 248 P HA 0.237 nan 4.420 nan 0.000 0.301 248 P C -0.617 176.708 177.300 0.042 0.000 1.309 248 P CA -0.727 62.393 63.100 0.032 0.000 0.782 248 P CB 0.890 32.606 31.700 0.027 0.000 1.282 249 L N 0.632 121.885 121.223 0.050 0.000 2.312 249 L HA 0.285 4.624 4.340 -0.001 0.000 0.281 249 L C 0.807 177.713 176.870 0.060 0.000 1.070 249 L CA -0.628 54.251 54.840 0.065 0.000 0.805 249 L CB 0.244 42.352 42.059 0.082 0.000 1.174 249 L HN 0.423 nan 8.230 nan 0.000 0.434 250 D N 0.040 120.480 120.400 0.066 0.000 2.377 250 D HA 0.021 4.661 4.640 -0.001 0.000 0.245 250 D C 0.358 176.688 176.300 0.051 0.000 1.196 250 D CA -0.560 53.473 54.000 0.055 0.000 0.962 250 D CB 0.806 41.641 40.800 0.058 0.000 1.127 250 D HN 0.376 nan 8.370 nan 0.000 0.471 251 D N -0.482 119.937 120.400 0.032 0.000 2.149 251 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 251 D C 1.538 177.836 176.300 -0.004 0.000 0.990 251 D CA 1.074 55.082 54.000 0.014 0.000 0.839 251 D CB -0.130 40.670 40.800 0.001 0.000 0.948 251 D HN 0.681 nan 8.370 nan 0.000 0.460 252 E N 0.422 120.620 120.200 -0.002 0.000 2.077 252 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 252 E C 1.955 178.538 176.600 -0.028 0.000 0.989 252 E CA 0.580 56.946 56.400 -0.057 0.000 0.800 252 E CB 0.047 29.753 29.700 0.011 0.000 0.746 252 E HN 0.168 nan 8.360 nan 0.000 0.452 253 N N 0.587 119.367 118.700 0.132 0.000 2.142 253 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 253 N C 2.091 177.723 175.510 0.203 0.000 1.023 253 N CA 0.960 54.161 53.050 0.252 0.000 0.852 253 N CB -0.088 38.526 38.487 0.212 0.000 0.998 253 N HN 0.164 nan 8.380 nan 0.000 0.424 254 I N 1.363 122.005 120.570 0.121 0.000 2.194 254 I HA -0.284 3.886 4.170 -0.001 0.000 0.246 254 I C 2.485 178.665 176.117 0.104 0.000 1.093 254 I CA 1.233 62.603 61.300 0.116 0.000 1.355 254 I CB -0.117 37.927 38.000 0.074 0.000 1.046 254 I HN 0.147 nan 8.210 nan 0.000 0.413 255 R N -0.727 119.781 120.500 0.013 0.000 2.092 255 R HA -0.158 4.182 4.340 -0.001 0.000 0.231 255 R C 2.293 178.616 176.300 0.039 0.000 1.119 255 R CA 1.283 57.358 56.100 -0.040 0.000 0.970 255 R CB -0.483 29.718 30.300 -0.165 0.000 0.864 255 R HN 0.291 nan 8.270 nan 0.000 0.440 256 Y N 1.406 121.777 120.300 0.119 0.000 2.274 256 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 256 Y C 2.518 178.531 175.900 0.187 0.000 1.145 256 Y CA 0.966 59.150 58.100 0.140 0.000 1.203 256 Y CB -0.200 38.334 38.460 0.122 0.000 0.984 256 Y HN 0.024 nan 8.280 nan 0.000 0.533 257 Q N -0.563 119.458 119.800 0.369 0.000 2.137 257 Q HA -0.078 4.261 4.340 -0.001 0.000 0.198 257 Q C 2.337 178.633 176.000 0.493 0.000 0.960 257 Q CA 0.804 56.873 55.803 0.444 0.000 0.847 257 Q CB -0.293 28.692 28.738 0.411 0.000 0.915 257 Q HN 0.432 nan 8.270 nan 0.000 0.448 258 I N 1.019 121.766 120.570 0.294 0.000 2.127 258 I HA -0.270 3.899 4.170 -0.001 0.000 0.241 258 I C 2.468 178.669 176.117 0.140 0.000 1.075 258 I CA 1.256 62.622 61.300 0.109 0.000 1.334 258 I CB -1.192 36.732 38.000 -0.128 0.000 1.040 258 I HN 0.138 nan 8.210 nan 0.000 0.405 259 I N 0.707 121.393 120.570 0.193 0.000 2.127 259 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 259 I C 2.598 178.891 176.117 0.295 0.000 1.075 259 I CA 1.797 63.261 61.300 0.274 0.000 1.334 259 I CB -0.769 37.419 38.000 0.314 0.000 1.040 259 I HN 0.249 nan 8.210 nan 0.000 0.405 260 T N 0.935 115.649 114.554 0.268 0.000 2.624 260 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 260 T C 1.649 176.360 174.700 0.018 0.000 1.041 260 T CA 1.968 64.143 62.100 0.124 0.000 1.159 260 T CB -0.505 68.418 68.868 0.091 0.000 0.863 260 T HN 0.171 nan 8.240 nan 0.000 0.434 261 F N 0.570 120.653 119.950 0.222 0.000 2.259 261 F HA 0.173 4.699 4.527 -0.001 0.000 0.298 261 F C 2.140 178.082 175.800 0.237 0.000 1.088 261 F CA 0.510 58.655 58.000 0.242 0.000 1.358 261 F CB -0.430 38.800 39.000 0.382 0.000 1.040 261 F HN 0.071 nan 8.300 nan 0.000 0.505 262 L N -0.450 120.980 121.223 0.344 0.000 2.017 262 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 262 L C 2.234 179.302 176.870 0.329 0.000 1.073 262 L CA 1.298 56.248 54.840 0.183 0.000 0.745 262 L CB -0.596 41.372 42.059 -0.152 0.000 0.894 262 L HN 0.133 nan 8.230 nan 0.000 0.432 263 I N -0.854 119.914 120.570 0.330 0.000 2.130 263 I HA -0.194 3.975 4.170 -0.001 0.000 0.232 263 I C 2.550 178.682 176.117 0.025 0.000 1.064 263 I CA 0.815 62.287 61.300 0.286 0.000 1.338 263 I CB -0.414 37.717 38.000 0.218 0.000 1.084 263 I HN 0.112 nan 8.210 nan 0.000 0.404 264 K N 1.212 121.544 120.400 -0.113 0.000 2.160 264 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 264 K C 1.846 178.367 176.600 -0.131 0.000 1.047 264 K CA 1.417 57.544 56.287 -0.265 0.000 0.930 264 K CB -0.912 31.295 32.500 -0.488 0.000 0.720 264 K HN 0.498 nan 8.250 nan 0.000 0.450 265 G N 0.305 109.109 108.800 0.006 0.000 2.776 265 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.209 265 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.209 265 G C 1.040 176.058 174.900 0.195 0.000 1.145 265 G CA 0.954 46.119 45.100 0.108 0.000 0.791 265 G HN 0.563 nan 8.290 nan 0.000 0.530 266 H N -3.198 115.920 119.070 0.080 0.000 3.429 266 H HA 0.052 4.608 4.556 -0.001 0.000 0.230 266 H C 1.519 176.898 175.328 0.085 0.000 0.948 266 H CA 0.836 56.946 56.048 0.103 0.000 1.035 266 H CB -0.105 29.698 29.762 0.068 0.000 1.350 266 H HN 0.265 nan 8.280 nan 0.000 0.600 267 E N 1.964 121.696 120.200 -0.779 0.000 2.046 267 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 267 E C 2.154 178.659 176.600 -0.158 0.000 0.982 267 E CA 2.432 58.475 56.400 -0.596 0.000 0.800 267 E CB -0.892 28.491 29.700 -0.528 0.000 0.756 267 E HN 0.765 nan 8.360 nan 0.000 0.449 268 T N -2.286 112.212 114.554 -0.095 0.000 2.962 268 T HA -0.106 4.244 4.350 -0.001 0.000 0.270 268 T C 2.072 176.829 174.700 0.096 0.000 1.088 268 T CA 1.665 63.775 62.100 0.017 0.000 1.127 268 T CB -0.730 68.144 68.868 0.010 0.000 0.883 268 T HN 0.335 nan 8.240 nan 0.000 0.493 269 T N 1.688 116.310 114.554 0.112 0.000 2.812 269 T HA -0.035 4.315 4.350 -0.001 0.000 0.264 269 T C 2.281 177.081 174.700 0.167 0.000 1.042 269 T CA 1.238 63.445 62.100 0.179 0.000 1.140 269 T CB -0.538 68.467 68.868 0.229 0.000 0.870 269 T HN 0.516 nan 8.240 nan 0.000 0.445 270 S N 0.988 116.770 115.700 0.136 0.000 2.353 270 S HA -0.079 4.391 4.470 -0.001 0.000 0.222 270 S C 2.460 177.126 174.600 0.109 0.000 1.035 270 S CA 1.835 60.111 58.200 0.126 0.000 1.025 270 S CB -1.022 62.248 63.200 0.117 0.000 0.902 270 S HN 0.565 nan 8.310 nan 0.000 0.440 271 G N 1.746 110.606 108.800 0.100 0.000 2.469 271 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 271 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 271 G C 1.423 176.499 174.900 0.292 0.000 1.150 271 G CA 1.249 46.424 45.100 0.126 0.000 0.763 271 G HN 0.542 nan 8.290 nan 0.000 0.561 272 L N 0.355 121.756 121.223 0.297 0.000 2.017 272 L HA 0.078 4.418 4.340 -0.001 0.000 0.208 272 L C 2.674 179.722 176.870 0.297 0.000 1.073 272 L CA 1.497 56.536 54.840 0.332 0.000 0.745 272 L CB -0.569 41.636 42.059 0.243 0.000 0.894 272 L HN 0.214 nan 8.230 nan 0.000 0.432 273 L N -0.925 120.431 121.223 0.222 0.000 2.083 273 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 273 L C 2.487 179.469 176.870 0.187 0.000 1.083 273 L CA 1.359 56.316 54.840 0.196 0.000 0.752 273 L CB -0.568 41.593 42.059 0.170 0.000 0.899 273 L HN 0.298 nan 8.230 nan 0.000 0.433 274 S N -0.369 115.415 115.700 0.139 0.000 2.343 274 S HA -0.159 4.311 4.470 -0.001 0.000 0.219 274 S C 1.760 176.366 174.600 0.010 0.000 1.033 274 S CA 1.351 59.601 58.200 0.084 0.000 1.014 274 S CB -0.453 62.697 63.200 -0.083 0.000 0.915 274 S HN 0.195 nan 8.310 nan 0.000 0.435 275 F N 2.155 122.122 119.950 0.028 0.000 2.065 275 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 275 F C 2.685 178.568 175.800 0.138 0.000 1.112 275 F CA 0.873 58.873 58.000 0.001 0.000 1.212 275 F CB -1.259 37.850 39.000 0.181 0.000 0.975 275 F HN 0.182 nan 8.300 nan 0.000 0.476 276 A N -0.034 123.040 122.820 0.423 0.000 1.873 276 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 276 A C 2.167 179.848 177.584 0.162 0.000 1.193 276 A CA 2.004 54.233 52.037 0.319 0.000 0.629 276 A CB -1.316 17.847 19.000 0.273 0.000 0.826 276 A HN 0.364 nan 8.150 nan 0.000 0.447 277 L N -1.517 119.791 121.223 0.141 0.000 2.042 277 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 277 L C 2.332 179.231 176.870 0.048 0.000 1.076 277 L CA 2.563 57.455 54.840 0.087 0.000 0.749 277 L CB -0.973 41.155 42.059 0.116 0.000 0.893 277 L HN 0.565 nan 8.230 nan 0.000 0.432 278 Y N -0.617 119.511 120.300 -0.287 0.000 2.081 278 Y HA -0.333 4.217 4.550 -0.001 0.000 0.280 278 Y C 2.143 177.749 175.900 -0.491 0.000 1.163 278 Y CA 2.177 59.781 58.100 -0.827 0.000 1.135 278 Y CB -0.671 37.040 38.460 -1.248 0.000 0.970 278 Y HN 0.194 nan 8.280 nan 0.000 0.498 279 F N -0.051 119.637 119.950 -0.437 0.000 2.234 279 F HA -0.170 4.357 4.527 0.000 0.000 0.299 279 F C 2.185 177.621 175.800 -0.607 0.000 1.087 279 F CA 1.205 58.752 58.000 -0.756 0.000 1.340 279 F CB -0.772 37.334 39.000 -1.490 0.000 1.031 279 F HN 0.101 nan 8.300 nan 0.000 0.500 280 L N -0.263 120.853 121.223 -0.178 0.000 2.005 280 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 280 L C 2.561 179.420 176.870 -0.019 0.000 1.072 280 L CA 1.349 56.184 54.840 -0.009 0.000 0.744 280 L CB -0.898 41.207 42.059 0.077 0.000 0.895 280 L HN 0.134 nan 8.230 nan 0.000 0.433 281 V N -3.174 116.702 119.914 -0.063 0.000 2.913 281 V HA -0.129 3.990 4.120 -0.001 0.000 0.260 281 V C 2.095 178.128 176.094 -0.103 0.000 1.098 281 V CA 1.299 63.587 62.300 -0.021 0.000 1.121 281 V CB -0.607 31.256 31.823 0.067 0.000 0.714 281 V HN 0.334 nan 8.190 nan 0.000 0.487 282 K N 0.943 121.197 120.400 -0.243 0.000 2.356 282 K HA 0.220 4.539 4.320 -0.001 0.000 0.195 282 K C 0.256 176.807 176.600 -0.081 0.000 1.037 282 K CA 0.249 56.403 56.287 -0.223 0.000 1.014 282 K CB -0.026 32.220 32.500 -0.424 0.000 0.815 282 K HN 0.571 nan 8.250 nan 0.000 0.507 283 N N 1.803 120.486 118.700 -0.028 0.000 2.904 283 N HA 0.145 4.885 4.740 -0.001 0.000 0.257 283 N C -2.359 173.186 175.510 0.058 0.000 1.363 283 N CA -1.152 51.931 53.050 0.055 0.000 0.856 283 N CB 1.659 40.269 38.487 0.205 0.000 1.166 283 N HN -0.127 nan 8.380 nan 0.000 0.499 284 P HA -0.091 nan 4.420 nan 0.000 0.223 284 P C 0.964 178.324 177.300 0.099 0.000 1.151 284 P CA 1.186 64.292 63.100 0.010 0.000 0.787 284 P CB 0.286 31.956 31.700 -0.051 0.000 0.788 285 H N -1.065 118.072 119.070 0.112 0.000 2.462 285 H HA 0.031 4.587 4.556 -0.000 0.000 0.292 285 H C 1.933 177.340 175.328 0.131 0.000 1.049 285 H CA 0.593 56.701 56.048 0.101 0.000 1.334 285 H CB -1.009 28.802 29.762 0.083 0.000 1.404 285 H HN -0.007 nan 8.280 nan 0.000 0.544 286 V N 0.885 120.981 119.914 0.305 0.000 2.407 286 V HA -0.157 3.963 4.120 -0.001 0.000 0.245 286 V C 2.530 178.839 176.094 0.358 0.000 1.041 286 V CA 0.967 63.492 62.300 0.375 0.000 1.040 286 V CB -0.544 31.552 31.823 0.455 0.000 0.671 286 V HN 0.200 nan 8.190 nan 0.000 0.455 287 L N 0.575 121.962 121.223 0.273 0.000 2.017 287 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 287 L C 2.660 179.660 176.870 0.216 0.000 1.073 287 L CA 2.602 57.589 54.840 0.244 0.000 0.745 287 L CB -1.170 41.009 42.059 0.199 0.000 0.894 287 L HN 0.397 nan 8.230 nan 0.000 0.432 288 Q N -0.088 119.822 119.800 0.182 0.000 2.061 288 Q HA -0.312 4.027 4.340 -0.001 0.000 0.204 288 Q C 2.569 178.621 176.000 0.088 0.000 0.984 288 Q CA 2.360 58.244 55.803 0.135 0.000 0.846 288 Q CB -0.570 28.250 28.738 0.135 0.000 0.902 288 Q HN 0.727 nan 8.270 nan 0.000 0.421 289 K N -0.881 119.553 120.400 0.057 0.000 2.097 289 K HA 0.007 4.327 4.320 -0.001 0.000 0.205 289 K C 2.174 178.740 176.600 -0.057 0.000 1.050 289 K CA 1.194 57.424 56.287 -0.094 0.000 0.938 289 K CB -0.520 31.798 32.500 -0.303 0.000 0.718 289 K HN 0.421 nan 8.250 nan 0.000 0.442 290 A N 0.829 123.762 122.820 0.187 0.000 1.929 290 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 290 A C 2.262 179.972 177.584 0.210 0.000 1.176 290 A CA 1.462 53.707 52.037 0.346 0.000 0.628 290 A CB -0.606 18.666 19.000 0.453 0.000 0.816 290 A HN 0.444 nan 8.150 nan 0.000 0.444 291 A N -0.455 122.472 122.820 0.179 0.000 1.969 291 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 291 A C 2.041 179.675 177.584 0.084 0.000 1.169 291 A CA 1.696 53.819 52.037 0.143 0.000 0.635 291 A CB -0.366 18.725 19.000 0.151 0.000 0.810 291 A HN 0.503 nan 8.150 nan 0.000 0.445 292 E N 0.359 120.593 120.200 0.056 0.000 2.047 292 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 292 E C 1.937 178.551 176.600 0.023 0.000 0.987 292 E CA 1.540 57.953 56.400 0.021 0.000 0.799 292 E CB -0.288 29.406 29.700 -0.010 0.000 0.752 292 E HN 0.766 nan 8.360 nan 0.000 0.449 293 E N -0.071 120.152 120.200 0.038 0.000 2.077 293 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 293 E C 1.971 178.604 176.600 0.055 0.000 0.989 293 E CA 1.152 57.584 56.400 0.053 0.000 0.800 293 E CB -0.124 29.637 29.700 0.102 0.000 0.746 293 E HN 0.268 nan 8.360 nan 0.000 0.452 294 A N 1.215 124.077 122.820 0.070 0.000 1.902 294 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 294 A C 2.403 179.993 177.584 0.011 0.000 1.181 294 A CA 1.920 53.987 52.037 0.051 0.000 0.623 294 A CB -0.805 18.239 19.000 0.074 0.000 0.818 294 A HN 0.421 nan 8.150 nan 0.000 0.443 295 A N -0.230 122.592 122.820 0.003 0.000 1.933 295 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 295 A C 2.245 179.820 177.584 -0.015 0.000 1.175 295 A CA 1.857 53.880 52.037 -0.023 0.000 0.628 295 A CB -0.449 18.540 19.000 -0.018 0.000 0.814 295 A HN 0.604 nan 8.150 nan 0.000 0.444 296 R N -0.795 119.704 120.500 -0.001 0.000 2.090 296 R HA -0.013 4.327 4.340 -0.001 0.000 0.228 296 R C 1.663 177.966 176.300 0.005 0.000 1.110 296 R CA 1.664 57.765 56.100 0.001 0.000 0.973 296 R CB -0.236 30.067 30.300 0.005 0.000 0.869 296 R HN 0.257 nan 8.270 nan 0.000 0.440 297 V N 0.978 120.899 119.914 0.011 0.000 2.500 297 V HA 0.008 4.128 4.120 -0.001 0.000 0.243 297 V C 1.228 177.329 176.094 0.012 0.000 1.039 297 V CA 0.842 63.151 62.300 0.016 0.000 1.053 297 V CB 0.021 31.859 31.823 0.025 0.000 0.695 297 V HN 0.231 nan 8.190 nan 0.000 0.463 298 L N 2.057 123.284 121.223 0.006 0.000 2.480 298 L HA 0.143 4.483 4.340 -0.001 0.000 0.243 298 L C 1.299 178.164 176.870 -0.008 0.000 1.315 298 L CA -0.145 54.698 54.840 0.004 0.000 1.231 298 L CB 0.307 42.365 42.059 -0.001 0.000 1.444 298 L HN 0.280 nan 8.230 nan 0.000 0.409 299 V N -4.067 115.848 119.914 0.001 0.000 3.510 299 V HA 0.072 4.191 4.120 -0.001 0.000 0.270 299 V C 0.490 176.588 176.094 0.006 0.000 1.201 299 V CA 0.544 62.843 62.300 -0.002 0.000 1.166 299 V CB -0.581 31.244 31.823 0.003 0.000 0.825 299 V HN 0.397 nan 8.190 nan 0.000 0.484 300 D N 1.158 121.568 120.400 0.017 0.000 2.272 300 D HA 0.401 5.040 4.640 -0.001 0.000 0.247 300 D C -1.590 174.733 176.300 0.038 0.000 0.990 300 D CA -1.957 52.060 54.000 0.028 0.000 0.931 300 D CB 1.816 42.639 40.800 0.039 0.000 1.195 300 D HN 0.029 nan 8.370 nan 0.000 0.477 301 P HA -0.097 nan 4.420 nan 0.000 0.216 301 P C 0.567 177.915 177.300 0.080 0.000 1.150 301 P CA 0.976 64.110 63.100 0.058 0.000 0.837 301 P CB 0.249 31.973 31.700 0.040 0.000 0.786 302 V N -4.807 115.150 119.914 0.071 0.000 2.769 302 V HA 0.679 4.798 4.120 -0.001 0.000 0.312 302 V C -3.064 173.092 176.094 0.103 0.000 1.061 302 V CA -3.095 59.255 62.300 0.084 0.000 0.931 302 V CB 1.595 33.458 31.823 0.067 0.000 1.010 302 V HN -0.252 nan 8.190 nan 0.000 0.433 303 P HA 0.318 nan 4.420 nan 0.000 0.275 303 P C -0.123 177.347 177.300 0.283 0.000 1.227 303 P CA 0.163 63.358 63.100 0.158 0.000 0.781 303 P CB 0.865 32.652 31.700 0.145 0.000 0.906 304 S N 2.270 118.072 115.700 0.169 0.000 2.669 304 S HA 0.181 4.650 4.470 -0.001 0.000 0.270 304 S C 0.977 175.478 174.600 -0.165 0.000 1.225 304 S CA -0.334 57.913 58.200 0.078 0.000 0.991 304 S CB 0.256 63.479 63.200 0.039 0.000 0.987 304 S HN 0.464 nan 8.310 nan 0.000 0.552 305 Y N 2.307 122.217 120.300 -0.650 0.000 2.128 305 Y HA -0.193 4.357 4.550 -0.001 0.000 0.284 305 Y C 2.075 177.899 175.900 -0.126 0.000 1.154 305 Y CA 2.361 60.104 58.100 -0.595 0.000 1.149 305 Y CB -0.448 37.741 38.460 -0.452 0.000 0.976 305 Y HN 0.770 nan 8.280 nan 0.000 0.505 306 K N 0.250 120.660 120.400 0.017 0.000 2.057 306 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 306 K C 1.981 178.559 176.600 -0.037 0.000 1.049 306 K CA 1.960 58.250 56.287 0.006 0.000 0.931 306 K CB -0.602 31.928 32.500 0.050 0.000 0.714 306 K HN 0.427 nan 8.250 nan 0.000 0.440 307 Q N 0.540 120.328 119.800 -0.020 0.000 2.135 307 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 307 Q C 2.136 178.120 176.000 -0.026 0.000 0.981 307 Q CA 1.542 57.342 55.803 -0.005 0.000 0.856 307 Q CB -0.296 28.455 28.738 0.021 0.000 0.902 307 Q HN 0.121 nan 8.270 nan 0.000 0.425 308 V N 1.341 121.217 119.914 -0.064 0.000 2.295 308 V HA -0.272 3.848 4.120 -0.001 0.000 0.246 308 V C 2.041 178.070 176.094 -0.109 0.000 1.049 308 V CA 1.639 63.868 62.300 -0.118 0.000 1.024 308 V CB -0.478 31.185 31.823 -0.267 0.000 0.648 308 V HN 0.304 nan 8.190 nan 0.000 0.447 309 K N 0.362 120.687 120.400 -0.125 0.000 2.160 309 K HA -0.221 4.098 4.320 -0.001 0.000 0.206 309 K C 1.954 178.545 176.600 -0.016 0.000 1.047 309 K CA 1.465 57.711 56.287 -0.068 0.000 0.930 309 K CB -0.607 31.850 32.500 -0.071 0.000 0.720 309 K HN 0.607 nan 8.250 nan 0.000 0.450 310 Q N 0.395 120.189 119.800 -0.010 0.000 2.436 310 Q HA 0.041 4.381 4.340 -0.001 0.000 0.209 310 Q C 0.425 176.442 176.000 0.029 0.000 0.965 310 Q CA 0.218 56.029 55.803 0.014 0.000 0.910 310 Q CB -0.088 28.660 28.738 0.016 0.000 0.980 310 Q HN 0.251 nan 8.270 nan 0.000 0.491 311 L N 2.103 123.339 121.223 0.022 0.000 2.384 311 L HA 0.082 4.422 4.340 -0.001 0.000 0.258 311 L C 1.512 178.420 176.870 0.062 0.000 1.266 311 L CA -0.081 54.788 54.840 0.047 0.000 1.162 311 L CB -0.062 42.019 42.059 0.037 0.000 1.375 311 L HN 0.089 nan 8.230 nan 0.000 0.420 312 K N 1.162 121.612 120.400 0.084 0.000 2.062 312 K HA -0.200 4.120 4.320 -0.001 0.000 0.205 312 K C 1.815 178.484 176.600 0.114 0.000 1.051 312 K CA 1.356 57.696 56.287 0.088 0.000 0.941 312 K CB 0.060 32.616 32.500 0.095 0.000 0.719 312 K HN 0.436 nan 8.250 nan 0.000 0.440 313 Y N 1.301 121.624 120.300 0.037 0.000 2.263 313 Y HA -0.147 4.402 4.550 -0.002 0.000 0.292 313 Y C 1.906 177.838 175.900 0.053 0.000 1.130 313 Y CA 0.966 59.092 58.100 0.044 0.000 1.179 313 Y CB -0.071 38.419 38.460 0.050 0.000 0.998 313 Y HN -0.182 nan 8.280 nan 0.000 0.532 314 V N -0.004 119.984 119.914 0.124 0.000 2.282 314 V HA -0.355 3.764 4.120 -0.001 0.000 0.249 314 V C 2.613 178.698 176.094 -0.015 0.000 1.057 314 V CA 2.067 64.404 62.300 0.061 0.000 1.032 314 V CB -1.652 30.230 31.823 0.098 0.000 0.645 314 V HN 0.612 nan 8.190 nan 0.000 0.447 315 G N -1.147 107.644 108.800 -0.015 0.000 2.442 315 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.219 315 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.219 315 G C 1.634 176.452 174.900 -0.137 0.000 1.141 315 G CA 1.244 46.321 45.100 -0.038 0.000 0.763 315 G HN 0.437 nan 8.290 nan 0.000 0.554 316 M N -0.152 119.329 119.600 -0.198 0.000 2.086 316 M HA -0.050 4.429 4.480 -0.001 0.000 0.261 316 M C 2.718 178.770 176.300 -0.413 0.000 1.067 316 M CA 0.966 56.077 55.300 -0.314 0.000 1.116 316 M CB -0.235 32.178 32.600 -0.311 0.000 1.348 316 M HN 0.111 nan 8.290 nan 0.000 0.407 317 V N 0.792 120.474 119.914 -0.387 0.000 2.282 317 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 317 V C 2.241 178.345 176.094 0.016 0.000 1.057 317 V CA 1.956 64.174 62.300 -0.137 0.000 1.032 317 V CB -0.847 30.991 31.823 0.025 0.000 0.645 317 V HN 0.472 nan 8.190 nan 0.000 0.447 318 L N 0.018 121.233 121.223 -0.013 0.000 2.012 318 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 318 L C 2.509 179.357 176.870 -0.037 0.000 1.073 318 L CA 1.711 56.578 54.840 0.045 0.000 0.748 318 L CB -0.827 41.276 42.059 0.074 0.000 0.891 318 L HN 0.362 nan 8.230 nan 0.000 0.431 319 N N -0.147 118.397 118.700 -0.260 0.000 2.120 319 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 319 N C 1.876 177.002 175.510 -0.640 0.000 1.024 319 N CA 1.287 54.025 53.050 -0.521 0.000 0.852 319 N CB -0.138 37.622 38.487 -1.212 0.000 1.003 319 N HN 0.298 nan 8.380 nan 0.000 0.424 320 E N 1.077 120.897 120.200 -0.633 0.000 2.110 320 E HA -0.011 4.339 4.350 -0.001 0.000 0.193 320 E C 1.720 178.228 176.600 -0.153 0.000 0.988 320 E CA 1.263 57.426 56.400 -0.395 0.000 0.804 320 E CB -0.319 28.974 29.700 -0.679 0.000 0.745 320 E HN 0.298 nan 8.360 nan 0.000 0.458 321 A N 0.340 123.235 122.820 0.126 0.000 1.933 321 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 321 A C 2.250 179.912 177.584 0.129 0.000 1.175 321 A CA 1.309 53.512 52.037 0.278 0.000 0.628 321 A CB -0.631 18.661 19.000 0.487 0.000 0.814 321 A HN 0.350 nan 8.150 nan 0.000 0.444 322 L N -1.227 120.041 121.223 0.076 0.000 2.141 322 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 322 L C 2.718 179.630 176.870 0.070 0.000 1.094 322 L CA 1.286 56.152 54.840 0.044 0.000 0.763 322 L CB -0.424 41.631 42.059 -0.006 0.000 0.908 322 L HN 0.446 nan 8.230 nan 0.000 0.437 323 R N 0.639 121.169 120.500 0.050 0.000 2.070 323 R HA -0.160 4.180 4.340 -0.001 0.000 0.233 323 R C 2.313 178.531 176.300 -0.136 0.000 1.137 323 R CA 1.509 57.526 56.100 -0.139 0.000 0.945 323 R CB -0.181 29.895 30.300 -0.373 0.000 0.845 323 R HN 0.283 nan 8.270 nan 0.000 0.430 324 L N -1.291 119.772 121.223 -0.266 0.000 2.023 324 L HA -0.089 4.251 4.340 -0.001 0.000 0.205 324 L C 0.516 176.887 176.870 -0.832 0.000 1.073 324 L CA 1.061 55.589 54.840 -0.520 0.000 0.745 324 L CB -0.079 41.733 42.059 -0.411 0.000 0.900 324 L HN 0.256 nan 8.230 nan 0.000 0.435 325 W N 0.238 121.418 121.300 -0.200 0.000 2.319 325 W HA 0.288 4.948 4.660 0.000 0.000 0.288 325 W C -2.250 174.065 176.519 -0.340 0.000 0.959 325 W CA -1.956 55.113 57.345 -0.459 0.000 1.784 325 W CB 0.458 29.150 29.460 -1.279 0.000 1.848 325 W HN -0.172 nan 8.180 nan 0.000 0.408 326 P HA -0.015 nan 4.420 nan 0.000 0.266 326 P C 1.074 178.397 177.300 0.039 0.000 1.215 326 P CA 0.672 63.772 63.100 -0.000 0.000 0.763 326 P CB 1.105 32.790 31.700 -0.025 0.000 0.806 327 T N 0.081 114.661 114.554 0.044 0.000 3.085 327 T HA 0.111 4.461 4.350 -0.001 0.000 0.263 327 T C 0.952 175.699 174.700 0.079 0.000 1.127 327 T CA 0.362 62.535 62.100 0.122 0.000 1.103 327 T CB -0.044 68.924 68.868 0.167 0.000 0.921 327 T HN 0.448 nan 8.240 nan 0.000 0.510 328 A N 2.985 125.827 122.820 0.036 0.000 2.644 328 A HA 0.598 4.918 4.320 -0.001 0.000 0.343 328 A C -1.603 176.022 177.584 0.069 0.000 1.324 328 A CA -1.643 50.430 52.037 0.059 0.000 0.846 328 A CB 0.952 19.990 19.000 0.062 0.000 1.128 328 A HN 0.164 nan 8.150 nan 0.000 0.484 329 P HA 0.137 nan 4.420 nan 0.000 0.237 329 P C 0.312 177.629 177.300 0.029 0.000 1.178 329 P CA 1.196 64.329 63.100 0.056 0.000 0.766 329 P CB 0.318 32.074 31.700 0.094 0.000 0.876 330 A N -0.033 122.824 122.820 0.062 0.000 2.594 330 A HA 0.690 5.010 4.320 -0.001 0.000 0.295 330 A C -1.501 176.150 177.584 0.112 0.000 1.071 330 A CA -0.663 51.378 52.037 0.006 0.000 0.685 330 A CB 0.982 19.968 19.000 -0.023 0.000 1.285 330 A HN 0.062 nan 8.150 nan 0.000 0.405 331 F N -0.231 119.664 119.950 -0.091 0.000 2.591 331 F HA 0.839 5.365 4.527 -0.001 0.000 0.309 331 F C -0.340 175.362 175.800 -0.163 0.000 1.098 331 F CA -0.705 57.221 58.000 -0.123 0.000 0.937 331 F CB 1.495 40.430 39.000 -0.109 0.000 1.250 331 F HN 0.537 nan 8.300 nan 0.000 0.447 332 S N 3.132 118.812 115.700 -0.033 0.000 2.608 332 S HA 0.908 5.377 4.470 -0.001 0.000 0.291 332 S C -1.031 173.550 174.600 -0.031 0.000 1.146 332 S CA -0.498 57.623 58.200 -0.131 0.000 1.043 332 S CB 0.995 64.108 63.200 -0.147 0.000 1.037 332 S HN 0.696 nan 8.310 nan 0.000 0.520 333 L N 3.281 124.469 121.223 -0.058 0.000 2.415 333 L HA 0.637 4.976 4.340 -0.001 0.000 0.256 333 L C -1.361 175.576 176.870 0.112 0.000 1.010 333 L CA -1.101 53.746 54.840 0.012 0.000 0.826 333 L CB 1.987 44.002 42.059 -0.074 0.000 1.405 333 L HN 0.823 nan 8.230 nan 0.000 0.410 334 Y N 0.063 120.429 120.300 0.109 0.000 2.512 334 Y HA 0.867 5.417 4.550 -0.000 0.000 0.348 334 Y C -0.387 175.651 175.900 0.230 0.000 0.990 334 Y CA -1.447 56.736 58.100 0.139 0.000 1.033 334 Y CB 1.609 40.139 38.460 0.116 0.000 1.259 334 Y HN 0.602 nan 8.280 nan 0.000 0.461 335 A N 4.111 127.104 122.820 0.287 0.000 2.438 335 A HA 0.239 4.559 4.320 -0.001 0.000 0.280 335 A C 0.732 178.304 177.584 -0.020 0.000 1.160 335 A CA -0.502 51.579 52.037 0.073 0.000 0.821 335 A CB 0.032 19.098 19.000 0.110 0.000 1.101 335 A HN 0.998 nan 8.150 nan 0.000 0.515 336 K N 0.899 121.145 120.400 -0.257 0.000 2.103 336 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 336 K C 0.358 176.916 176.600 -0.069 0.000 1.048 336 K CA 1.314 57.517 56.287 -0.140 0.000 0.930 336 K CB 0.071 32.440 32.500 -0.219 0.000 0.716 336 K HN 0.753 nan 8.250 nan 0.000 0.444 337 E N 0.017 120.137 120.200 -0.133 0.000 2.449 337 E HA 0.149 4.498 4.350 -0.001 0.000 0.278 337 E C -1.365 175.180 176.600 -0.092 0.000 0.992 337 E CA -0.727 55.618 56.400 -0.092 0.000 0.807 337 E CB 1.088 30.727 29.700 -0.102 0.000 1.350 337 E HN -0.050 nan 8.360 nan 0.000 0.462 338 D N 0.888 121.255 120.400 -0.055 0.000 2.506 338 D HA 0.222 4.862 4.640 -0.001 0.000 0.234 338 D C -0.013 176.250 176.300 -0.061 0.000 1.143 338 D CA 1.054 55.032 54.000 -0.037 0.000 0.871 338 D CB 0.626 41.412 40.800 -0.023 0.000 1.190 338 D HN 0.202 nan 8.370 nan 0.000 0.459 339 T N -0.132 114.402 114.554 -0.033 0.000 2.775 339 T HA 0.356 4.706 4.350 -0.001 0.000 0.320 339 T C -1.615 173.107 174.700 0.037 0.000 1.597 339 T CA -0.656 61.422 62.100 -0.036 0.000 1.022 339 T CB 0.991 69.772 68.868 -0.146 0.000 1.485 339 T HN 0.001 nan 8.240 nan 0.000 0.494 340 V N 3.317 123.259 119.914 0.046 0.000 2.398 340 V HA 0.633 4.753 4.120 -0.001 0.000 0.286 340 V C -0.276 175.894 176.094 0.126 0.000 1.026 340 V CA -0.760 61.585 62.300 0.075 0.000 0.868 340 V CB 1.323 33.164 31.823 0.031 0.000 0.982 340 V HN 0.757 nan 8.190 nan 0.000 0.443 341 L N 4.566 125.896 121.223 0.178 0.000 2.307 341 L HA 0.756 5.095 4.340 -0.001 0.000 0.282 341 L C 1.130 178.097 176.870 0.163 0.000 1.051 341 L CA 1.187 56.149 54.840 0.203 0.000 0.804 341 L CB 1.110 43.296 42.059 0.211 0.000 1.197 341 L HN 0.926 nan 8.230 nan 0.000 0.431 342 G N 3.241 112.110 108.800 0.115 0.000 2.269 342 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.277 342 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.277 342 G C 1.044 175.940 174.900 -0.006 0.000 1.008 342 G CA 0.750 45.891 45.100 0.068 0.000 0.774 342 G HN 2.018 nan 8.290 nan 0.000 0.511 343 G N -0.637 108.160 108.800 -0.005 0.000 2.180 343 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.263 343 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.263 343 G C 0.866 175.700 174.900 -0.111 0.000 0.989 343 G CA 1.683 46.758 45.100 -0.041 0.000 0.692 343 G HN 1.676 nan 8.290 nan 0.000 0.526 344 E N -2.156 117.920 120.200 -0.206 0.000 2.555 344 E HA 0.148 4.498 4.350 -0.001 0.000 0.209 344 E C -0.269 176.054 176.600 -0.462 0.000 0.847 344 E CA -0.330 55.824 56.400 -0.411 0.000 1.438 344 E CB 0.476 29.780 29.700 -0.661 0.000 1.420 344 E HN 0.398 nan 8.360 nan 0.000 0.755 345 Y N 3.988 124.301 120.300 0.020 0.000 2.593 345 Y HA 0.391 4.941 4.550 -0.001 0.000 0.331 345 Y C -2.326 173.592 175.900 0.031 0.000 0.986 345 Y CA -3.241 54.872 58.100 0.022 0.000 1.262 345 Y CB 0.767 39.236 38.460 0.016 0.000 1.098 345 Y HN -0.023 nan 8.280 nan 0.000 0.506 346 P HA 0.116 nan 4.420 nan 0.000 0.268 346 P C -0.561 176.804 177.300 0.108 0.000 1.204 346 P CA 0.317 63.473 63.100 0.094 0.000 0.768 346 P CB 1.383 33.117 31.700 0.057 0.000 0.842 347 L N 2.254 123.534 121.223 0.094 0.000 2.388 347 L HA 0.443 4.783 4.340 -0.001 0.000 0.264 347 L C 0.598 177.504 176.870 0.060 0.000 0.998 347 L CA -0.835 54.061 54.840 0.093 0.000 0.817 347 L CB 2.415 44.563 42.059 0.149 0.000 1.338 347 L HN 0.272 nan 8.230 nan 0.000 0.414 348 E N 1.328 121.560 120.200 0.053 0.000 2.214 348 E HA 0.224 4.574 4.350 -0.001 0.000 0.274 348 E C -0.847 175.777 176.600 0.040 0.000 0.977 348 E CA -0.948 55.472 56.400 0.033 0.000 0.827 348 E CB 2.150 31.863 29.700 0.023 0.000 1.130 348 E HN 0.310 nan 8.360 nan 0.000 0.394 349 K N 0.832 121.245 120.400 0.022 0.000 2.511 349 K HA -0.114 4.206 4.320 -0.001 0.000 0.277 349 K C 0.786 177.420 176.600 0.057 0.000 1.025 349 K CA 1.416 57.723 56.287 0.033 0.000 1.112 349 K CB -0.194 32.309 32.500 0.004 0.000 0.859 349 K HN 0.748 nan 8.250 nan 0.000 0.485 350 G N 3.036 111.918 108.800 0.136 0.000 2.258 350 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.233 350 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.233 350 G C -0.440 174.534 174.900 0.123 0.000 1.006 350 G CA 0.128 45.293 45.100 0.107 0.000 0.620 350 G HN 0.743 nan 8.290 nan 0.000 0.511 351 D N 2.053 122.523 120.400 0.117 0.000 2.455 351 D HA 0.420 5.059 4.640 -0.001 0.000 0.241 351 D C 0.742 177.111 176.300 0.115 0.000 1.138 351 D CA 0.522 54.575 54.000 0.088 0.000 0.877 351 D CB 0.613 41.455 40.800 0.071 0.000 1.187 351 D HN 0.601 nan 8.370 nan 0.000 0.451 352 E N 1.152 121.378 120.200 0.044 0.000 2.266 352 E HA 0.520 4.869 4.350 -0.001 0.000 0.277 352 E C -0.368 176.161 176.600 -0.118 0.000 1.018 352 E CA -0.594 55.806 56.400 0.001 0.000 0.840 352 E CB 1.374 31.054 29.700 -0.033 0.000 1.082 352 E HN 0.251 nan 8.360 nan 0.000 0.395 353 L N 2.530 123.646 121.223 -0.177 0.000 2.381 353 L HA 0.549 4.888 4.340 -0.001 0.000 0.268 353 L C -0.803 175.824 176.870 -0.405 0.000 0.997 353 L CA -1.029 53.618 54.840 -0.320 0.000 0.818 353 L CB 1.668 43.516 42.059 -0.351 0.000 1.310 353 L HN 0.425 nan 8.230 nan 0.000 0.416 354 M N 2.636 121.897 119.600 -0.565 0.000 2.311 354 M HA 0.491 4.970 4.480 -0.001 0.000 0.325 354 M C -1.283 174.687 176.300 -0.550 0.000 1.061 354 M CA -0.431 54.506 55.300 -0.605 0.000 0.957 354 M CB 1.963 34.002 32.600 -0.934 0.000 1.646 354 M HN 0.196 nan 8.290 nan 0.000 0.434 355 V N 5.987 125.523 119.914 -0.630 0.000 2.333 355 V HA 0.329 4.448 4.120 -0.001 0.000 0.274 355 V C -0.672 175.162 176.094 -0.433 0.000 1.028 355 V CA -0.745 61.156 62.300 -0.664 0.000 0.851 355 V CB 1.047 32.103 31.823 -1.279 0.000 1.000 355 V HN 0.676 nan 8.190 nan 0.000 0.456 356 L N 6.979 128.061 121.223 -0.235 0.000 2.356 356 L HA 0.383 4.722 4.340 -0.001 0.000 0.282 356 L C 1.060 177.825 176.870 -0.176 0.000 1.132 356 L CA 0.580 55.349 54.840 -0.119 0.000 0.923 356 L CB 0.172 42.225 42.059 -0.010 0.000 1.278 356 L HN 0.565 nan 8.230 nan 0.000 0.436 357 I N 4.988 125.428 120.570 -0.217 0.000 2.226 357 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 357 I C -0.561 175.291 176.117 -0.443 0.000 1.100 357 I CA 0.886 61.972 61.300 -0.356 0.000 1.374 357 I CB -1.199 36.615 38.000 -0.311 0.000 1.057 357 I HN 0.484 nan 8.210 nan 0.000 0.413 358 P HA -0.156 nan 4.420 nan 0.000 0.217 358 P C 1.598 178.774 177.300 -0.207 0.000 1.150 358 P CA 1.197 64.137 63.100 -0.268 0.000 0.832 358 P CB -0.030 31.528 31.700 -0.236 0.000 0.787 359 Q N -0.796 118.924 119.800 -0.133 0.000 2.079 359 Q HA -0.108 4.231 4.340 -0.001 0.000 0.200 359 Q C 2.160 178.145 176.000 -0.024 0.000 0.974 359 Q CA 0.994 56.759 55.803 -0.064 0.000 0.840 359 Q CB -1.412 27.316 28.738 -0.016 0.000 0.898 359 Q HN 0.223 nan 8.270 nan 0.000 0.430 360 L N 0.646 121.836 121.223 -0.055 0.000 2.043 360 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 360 L C 1.793 178.808 176.870 0.242 0.000 1.075 360 L CA 1.967 56.836 54.840 0.049 0.000 0.752 360 L CB -0.614 41.431 42.059 -0.025 0.000 0.891 360 L HN 0.327 nan 8.230 nan 0.000 0.432 361 H N -1.583 117.521 119.070 0.055 0.000 2.556 361 H HA 0.098 4.653 4.556 -0.000 0.000 0.268 361 H C 1.104 176.235 175.328 -0.329 0.000 0.996 361 H CA 0.052 56.056 56.048 -0.074 0.000 1.157 361 H CB 0.225 29.887 29.762 -0.167 0.000 1.355 361 H HN 0.310 nan 8.280 nan 0.000 0.597 362 R N 0.470 120.975 120.500 0.009 0.000 2.577 362 R HA 0.017 4.356 4.340 -0.001 0.000 0.344 362 R C -0.374 176.006 176.300 0.133 0.000 1.037 362 R CA -0.198 55.894 56.100 -0.013 0.000 1.102 362 R CB 0.643 30.901 30.300 -0.071 0.000 1.313 362 R HN 0.101 nan 8.270 nan 0.000 0.561 363 D N 1.429 122.000 120.400 0.285 0.000 2.342 363 D HA -0.003 4.636 4.640 -0.001 0.000 0.260 363 D C 0.455 176.904 176.300 0.248 0.000 1.278 363 D CA 0.421 54.563 54.000 0.237 0.000 0.910 363 D CB 0.915 41.853 40.800 0.229 0.000 1.079 363 D HN 0.001 nan 8.370 nan 0.000 0.496 364 K N 1.188 121.674 120.400 0.144 0.000 2.211 364 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 364 K C 1.944 178.584 176.600 0.066 0.000 1.050 364 K CA 1.314 57.669 56.287 0.114 0.000 0.945 364 K CB 0.084 32.626 32.500 0.071 0.000 0.732 364 K HN 0.520 nan 8.250 nan 0.000 0.451 365 T N -0.728 113.852 114.554 0.042 0.000 3.007 365 T HA -0.049 4.300 4.350 -0.001 0.000 0.270 365 T C 1.642 176.311 174.700 -0.052 0.000 1.107 365 T CA 0.723 62.823 62.100 0.000 0.000 1.118 365 T CB -0.007 68.863 68.868 0.004 0.000 0.889 365 T HN -0.042 nan 8.240 nan 0.000 0.506 366 I N -1.462 119.059 120.570 -0.083 0.000 2.947 366 I HA 0.272 4.441 4.170 -0.001 0.000 0.263 366 I C 1.556 177.423 176.117 -0.415 0.000 1.130 366 I CA 0.341 61.462 61.300 -0.299 0.000 1.448 366 I CB -0.748 36.989 38.000 -0.438 0.000 1.222 366 I HN 0.330 nan 8.210 nan 0.000 0.453 367 W N 1.520 122.787 121.300 -0.054 0.000 3.114 367 W HA 0.425 5.085 4.660 -0.000 0.000 0.279 367 W C 1.364 177.835 176.519 -0.080 0.000 1.277 367 W CA 0.879 58.171 57.345 -0.089 0.000 1.630 367 W CB 0.190 29.599 29.460 -0.085 0.000 1.087 367 W HN 0.248 nan 8.180 nan 0.000 0.637 368 G N 0.956 109.819 108.800 0.104 0.000 2.627 368 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.214 368 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.214 368 G C -0.355 174.588 174.900 0.072 0.000 1.331 368 G CA -0.170 44.967 45.100 0.063 0.000 0.891 368 G HN 0.028 nan 8.290 nan 0.000 0.539 369 D N 0.875 121.302 120.400 0.045 0.000 2.587 369 D HA 0.342 4.982 4.640 -0.001 0.000 0.233 369 D C 0.245 176.563 176.300 0.031 0.000 1.213 369 D CA 0.353 54.375 54.000 0.037 0.000 0.827 369 D CB 0.170 40.986 40.800 0.026 0.000 1.006 369 D HN 0.406 nan 8.370 nan 0.000 0.490 370 D N -0.455 119.963 120.400 0.031 0.000 2.992 370 D HA -0.021 4.619 4.640 -0.001 0.000 0.372 370 D C 1.839 178.135 176.300 -0.006 0.000 1.374 370 D CA -0.070 53.940 54.000 0.017 0.000 0.769 370 D CB 1.066 41.877 40.800 0.017 0.000 1.215 370 D HN -0.072 nan 8.370 nan 0.000 0.473 371 V N -1.724 118.182 119.914 -0.013 0.000 2.759 371 V HA -0.107 4.013 4.120 -0.001 0.000 0.256 371 V C 1.624 177.648 176.094 -0.116 0.000 1.080 371 V CA 1.309 63.563 62.300 -0.077 0.000 1.101 371 V CB -0.044 31.744 31.823 -0.059 0.000 0.698 371 V HN 0.103 nan 8.190 nan 0.000 0.477 372 E N 0.201 120.370 120.200 -0.050 0.000 2.435 372 E HA 0.110 4.460 4.350 -0.001 0.000 0.195 372 E C 0.730 177.347 176.600 0.029 0.000 1.029 372 E CA 0.102 56.493 56.400 -0.015 0.000 0.865 372 E CB 0.007 29.727 29.700 0.032 0.000 0.833 372 E HN 0.700 nan 8.360 nan 0.000 0.510 373 E N 0.308 120.512 120.200 0.008 0.000 2.366 373 E HA 0.073 4.423 4.350 -0.001 0.000 0.266 373 E C -0.557 176.047 176.600 0.006 0.000 1.051 373 E CA -0.373 56.053 56.400 0.043 0.000 0.884 373 E CB 0.599 30.317 29.700 0.029 0.000 1.006 373 E HN -0.054 nan 8.360 nan 0.000 0.417 374 F N 3.470 123.363 119.950 -0.096 0.000 2.368 374 F HA 0.217 4.745 4.527 0.001 0.000 0.362 374 F C 0.066 175.816 175.800 -0.084 0.000 1.137 374 F CA -0.388 57.493 58.000 -0.197 0.000 1.161 374 F CB 0.228 39.086 39.000 -0.236 0.000 1.265 374 F HN 0.159 nan 8.300 nan 0.000 0.530 375 R N 7.019 127.217 120.500 -0.503 0.000 2.513 375 R HA 0.218 4.558 4.340 -0.001 0.000 0.283 375 R C -2.279 173.794 176.300 -0.379 0.000 1.535 375 R CA -1.536 54.380 56.100 -0.307 0.000 1.315 375 R CB 0.858 31.080 30.300 -0.130 0.000 1.163 375 R HN 0.334 nan 8.270 nan 0.000 0.573 376 P HA -0.196 nan 4.420 nan 0.000 0.217 376 P C 0.458 177.695 177.300 -0.104 0.000 1.148 376 P CA 1.245 64.097 63.100 -0.413 0.000 0.828 376 P CB 0.402 31.714 31.700 -0.646 0.000 0.783 377 E N -0.609 119.589 120.200 -0.003 0.000 2.267 377 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 377 E C 1.881 178.482 176.600 0.002 0.000 0.998 377 E CA 0.721 57.162 56.400 0.068 0.000 0.830 377 E CB -0.662 29.097 29.700 0.099 0.000 0.751 377 E HN 0.261 nan 8.360 nan 0.000 0.491 378 R N -0.564 119.899 120.500 -0.062 0.000 2.185 378 R HA -0.156 4.183 4.340 -0.001 0.000 0.247 378 R C 0.835 176.934 176.300 -0.335 0.000 1.159 378 R CA 1.120 57.107 56.100 -0.188 0.000 0.988 378 R CB -0.276 29.849 30.300 -0.292 0.000 0.871 378 R HN 0.229 nan 8.270 nan 0.000 0.458 379 F N -0.062 119.823 119.950 -0.109 0.000 2.641 379 F HA 0.089 4.615 4.527 -0.001 0.000 0.302 379 F C 1.828 177.591 175.800 -0.063 0.000 1.098 379 F CA -0.288 57.644 58.000 -0.113 0.000 1.318 379 F CB 0.284 39.172 39.000 -0.186 0.000 1.035 379 F HN -0.091 nan 8.300 nan 0.000 0.551 380 E N 1.801 122.039 120.200 0.064 0.000 2.065 380 E HA -0.260 4.090 4.350 -0.001 0.000 0.201 380 E C 0.070 176.698 176.600 0.047 0.000 1.016 380 E CA 1.611 58.049 56.400 0.062 0.000 0.818 380 E CB -0.173 29.550 29.700 0.038 0.000 0.749 380 E HN 0.347 nan 8.360 nan 0.000 0.453 381 N N -0.578 118.129 118.700 0.012 0.000 2.617 381 N HA 0.195 4.935 4.740 -0.001 0.000 0.263 381 N C -2.262 173.244 175.510 -0.007 0.000 1.074 381 N CA -1.260 51.797 53.050 0.011 0.000 0.841 381 N CB 1.681 40.167 38.487 -0.002 0.000 1.221 381 N HN -0.023 nan 8.380 nan 0.000 0.529 382 P HA -0.152 nan 4.420 nan 0.000 0.220 382 P C 1.181 178.485 177.300 0.005 0.000 1.148 382 P CA 0.984 64.109 63.100 0.042 0.000 0.803 382 P CB 0.190 31.978 31.700 0.147 0.000 0.782 383 S N 0.210 115.916 115.700 0.010 0.000 2.440 383 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 383 S C 2.145 176.720 174.600 -0.042 0.000 1.010 383 S CA 1.125 59.321 58.200 -0.006 0.000 0.972 383 S CB -1.245 61.956 63.200 0.002 0.000 0.774 383 S HN 0.175 nan 8.310 nan 0.000 0.501 384 A N 1.888 124.669 122.820 -0.066 0.000 1.902 384 A HA 0.223 4.542 4.320 -0.001 0.000 0.217 384 A C 1.131 178.622 177.584 -0.156 0.000 1.181 384 A CA 0.634 52.610 52.037 -0.102 0.000 0.623 384 A CB -0.819 18.115 19.000 -0.110 0.000 0.818 384 A HN 0.621 nan 8.150 nan 0.000 0.443 385 I N 1.907 122.360 120.570 -0.194 0.000 2.742 385 I HA 0.043 4.213 4.170 -0.001 0.000 0.287 385 I C -1.971 174.027 176.117 -0.199 0.000 1.186 385 I CA -1.400 59.725 61.300 -0.291 0.000 1.417 385 I CB 0.311 38.129 38.000 -0.303 0.000 1.377 385 I HN 0.152 nan 8.210 nan 0.000 0.556 386 P HA -0.047 nan 4.420 nan 0.000 0.269 386 P C -0.773 176.479 177.300 -0.080 0.000 1.217 386 P CA -0.380 62.635 63.100 -0.141 0.000 0.783 386 P CB 0.295 31.902 31.700 -0.154 0.000 0.898 387 Q N 3.199 122.958 119.800 -0.068 0.000 2.313 387 Q HA -0.006 4.334 4.340 -0.001 0.000 0.266 387 Q C -0.054 175.912 176.000 -0.058 0.000 0.989 387 Q CA 0.240 55.961 55.803 -0.137 0.000 0.890 387 Q CB -0.044 28.566 28.738 -0.213 0.000 1.200 387 Q HN 0.592 nan 8.270 nan 0.000 0.396 388 H N 1.429 120.568 119.070 0.115 0.000 3.132 388 H HA -0.190 4.366 4.556 0.000 0.000 0.237 388 H C 0.525 175.960 175.328 0.178 0.000 1.189 388 H CA 1.089 57.221 56.048 0.140 0.000 1.129 388 H CB -1.824 27.997 29.762 0.099 0.000 1.225 388 H HN 0.743 nan 8.280 nan 0.000 0.323 389 A N -0.118 122.861 122.820 0.265 0.000 2.030 389 A HA 0.216 4.536 4.320 -0.001 0.000 0.215 389 A C 0.589 178.568 177.584 0.659 0.000 1.164 389 A CA 0.603 52.822 52.037 0.303 0.000 0.697 389 A CB 0.351 19.345 19.000 -0.010 0.000 0.827 389 A HN 0.138 nan 8.150 nan 0.000 0.457 390 F N 0.577 120.774 119.950 0.411 0.000 2.496 390 F HA 0.527 5.055 4.527 0.001 0.000 0.341 390 F C -0.107 175.956 175.800 0.439 0.000 1.134 390 F CA -1.057 57.225 58.000 0.470 0.000 0.968 390 F CB 1.371 40.626 39.000 0.425 0.000 1.205 390 F HN -0.095 nan 8.300 nan 0.000 0.436 391 K N 7.009 127.549 120.400 0.233 0.000 3.165 391 K HA 0.198 4.518 4.320 -0.001 0.000 0.206 391 K C -2.222 174.335 176.600 -0.073 0.000 1.123 391 K CA -1.058 55.285 56.287 0.094 0.000 0.978 391 K CB 0.854 33.515 32.500 0.268 0.000 0.749 391 K HN 0.302 nan 8.250 nan 0.000 0.454 392 P HA -0.057 nan 4.420 nan 0.000 0.239 392 P C 0.112 177.028 177.300 -0.640 0.000 1.184 392 P CA 0.736 63.535 63.100 -0.503 0.000 0.760 392 P CB -0.005 31.218 31.700 -0.795 0.000 0.884 393 F N -0.569 119.316 119.950 -0.109 0.000 2.764 393 F HA 0.460 4.986 4.527 -0.001 0.000 0.310 393 F C 1.641 177.331 175.800 -0.185 0.000 1.124 393 F CA 0.218 58.160 58.000 -0.096 0.000 1.252 393 F CB 0.134 39.097 39.000 -0.061 0.000 1.010 393 F HN 0.017 nan 8.300 nan 0.000 0.518 394 G N 1.624 110.293 108.800 -0.219 0.000 2.593 394 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.237 394 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.237 394 G C -0.884 173.721 174.900 -0.493 0.000 1.312 394 G CA -0.299 44.351 45.100 -0.751 0.000 0.896 394 G HN 0.478 nan 8.290 nan 0.000 0.574 395 N N -0.254 118.130 118.700 -0.526 0.000 2.235 395 N HA 0.674 5.413 4.740 -0.001 0.000 0.293 395 N C 0.702 176.141 175.510 -0.117 0.000 1.083 395 N CA 1.623 54.548 53.050 -0.209 0.000 0.801 395 N CB 1.536 39.929 38.487 -0.156 0.000 1.559 395 N HN 2.405 nan 8.380 nan 0.000 0.472 396 G N 1.968 110.762 108.800 -0.010 0.000 2.574 396 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.286 396 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.286 396 G C 0.650 175.548 174.900 -0.003 0.000 1.212 396 G CA 0.804 45.908 45.100 0.007 0.000 0.979 396 G HN 0.833 nan 8.290 nan 0.000 0.557 397 Q N -0.243 119.545 119.800 -0.021 0.000 2.369 397 Q HA 0.103 4.443 4.340 -0.001 0.000 0.206 397 Q C 1.859 177.850 176.000 -0.016 0.000 0.963 397 Q CA 1.273 57.083 55.803 0.012 0.000 0.894 397 Q CB 0.078 28.834 28.738 0.030 0.000 0.965 397 Q HN 0.440 nan 8.270 nan 0.000 0.475 398 R N 0.840 121.246 120.500 -0.158 0.000 2.426 398 R HA 0.393 4.733 4.340 -0.001 0.000 0.263 398 R C 0.137 176.362 176.300 -0.126 0.000 0.961 398 R CA 0.359 56.338 56.100 -0.202 0.000 1.086 398 R CB -0.042 30.042 30.300 -0.361 0.000 1.186 398 R HN 0.311 nan 8.270 nan 0.000 0.537 399 A N 0.540 123.322 122.820 -0.064 0.000 2.386 399 A HA 0.052 4.372 4.320 -0.001 0.000 0.246 399 A C 0.385 177.982 177.584 0.022 0.000 1.089 399 A CA -0.398 51.610 52.037 -0.048 0.000 0.790 399 A CB 0.303 19.299 19.000 -0.007 0.000 1.042 399 A HN 0.468 nan 8.150 nan 0.000 0.497 400 C N 1.550 120.883 119.300 0.054 0.000 2.523 400 C HA 0.030 4.490 4.460 -0.001 0.000 0.406 400 C C 1.750 176.711 174.990 -0.049 0.000 1.449 400 C CA 0.531 59.582 59.018 0.055 0.000 1.588 400 C CB -1.814 26.035 27.740 0.183 0.000 2.514 400 C HN 0.756 nan 8.230 nan 0.000 0.606 401 I N 4.366 124.873 120.570 -0.106 0.000 2.876 401 I HA 0.129 4.299 4.170 -0.001 0.000 0.264 401 I C 1.953 177.706 176.117 -0.606 0.000 1.204 401 I CA 1.439 62.571 61.300 -0.281 0.000 1.485 401 I CB -0.078 37.767 38.000 -0.258 0.000 1.103 401 I HN 0.897 nan 8.210 nan 0.000 0.446 402 G N -0.023 108.519 108.800 -0.430 0.000 3.284 402 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.236 402 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.236 402 G C 1.199 176.073 174.900 -0.043 0.000 1.158 402 G CA -0.052 44.872 45.100 -0.294 0.000 0.774 402 G HN 0.430 nan 8.290 nan 0.000 0.545 403 Q N 0.152 119.815 119.800 -0.227 0.000 2.029 403 Q HA -0.285 4.055 4.340 -0.001 0.000 0.209 403 Q C 2.342 178.212 176.000 -0.216 0.000 0.999 403 Q CA 2.227 57.704 55.803 -0.544 0.000 0.857 403 Q CB -0.030 28.157 28.738 -0.919 0.000 0.926 403 Q HN 0.461 nan 8.270 nan 0.000 0.415 404 Q N -0.372 119.408 119.800 -0.033 0.000 2.119 404 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 404 Q C 1.677 177.836 176.000 0.265 0.000 0.972 404 Q CA 1.477 57.346 55.803 0.111 0.000 0.847 404 Q CB -0.395 28.424 28.738 0.135 0.000 0.903 404 Q HN 0.427 nan 8.270 nan 0.000 0.433 405 F N 1.184 121.267 119.950 0.222 0.000 2.043 405 F HA -0.303 4.224 4.527 -0.001 0.000 0.297 405 F C 2.103 178.047 175.800 0.241 0.000 1.121 405 F CA 1.678 59.852 58.000 0.291 0.000 1.199 405 F CB -0.738 38.489 39.000 0.379 0.000 0.968 405 F HN 0.080 nan 8.300 nan 0.000 0.478 406 A N 0.564 123.712 122.820 0.547 0.000 1.892 406 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 406 A C 2.317 180.059 177.584 0.264 0.000 1.188 406 A CA 2.247 54.529 52.037 0.407 0.000 0.631 406 A CB -1.335 17.895 19.000 0.383 0.000 0.822 406 A HN 0.535 nan 8.150 nan 0.000 0.447 407 L N -2.235 119.121 121.223 0.222 0.000 2.156 407 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 407 L C 2.581 179.528 176.870 0.128 0.000 1.095 407 L CA 1.441 56.387 54.840 0.177 0.000 0.770 407 L CB -0.620 41.530 42.059 0.153 0.000 0.914 407 L HN 0.593 nan 8.230 nan 0.000 0.439 408 H N 0.354 119.453 119.070 0.048 0.000 2.293 408 H HA -0.211 4.344 4.556 -0.001 0.000 0.300 408 H C 2.249 177.569 175.328 -0.013 0.000 1.082 408 H CA 2.120 58.169 56.048 0.002 0.000 1.308 408 H CB 0.186 29.948 29.762 0.001 0.000 1.375 408 H HN 0.256 nan 8.280 nan 0.000 0.495 409 E N -0.191 120.009 120.200 -0.000 0.000 2.048 409 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 409 E C 2.286 178.890 176.600 0.006 0.000 1.021 409 E CA 1.323 57.702 56.400 -0.034 0.000 0.825 409 E CB -0.312 29.388 29.700 -0.000 0.000 0.756 409 E HN 0.572 nan 8.360 nan 0.000 0.454 410 A N 0.074 122.934 122.820 0.067 0.000 1.877 410 A HA -0.180 4.140 4.320 -0.001 0.000 0.216 410 A C 2.415 180.030 177.584 0.052 0.000 1.186 410 A CA 2.193 54.283 52.037 0.089 0.000 0.620 410 A CB -1.017 18.067 19.000 0.140 0.000 0.822 410 A HN 0.389 nan 8.150 nan 0.000 0.443 411 T N 0.253 114.813 114.554 0.009 0.000 2.708 411 T HA -0.152 4.198 4.350 -0.001 0.000 0.266 411 T C 1.859 176.535 174.700 -0.041 0.000 1.037 411 T CA 1.501 63.592 62.100 -0.015 0.000 1.146 411 T CB -0.495 68.343 68.868 -0.052 0.000 0.865 411 T HN 0.345 nan 8.240 nan 0.000 0.435 412 L N 1.634 122.781 121.223 -0.128 0.000 1.990 412 L HA -0.119 4.221 4.340 -0.001 0.000 0.213 412 L C 2.432 179.295 176.870 -0.013 0.000 1.072 412 L CA 1.781 56.560 54.840 -0.101 0.000 0.755 412 L CB -0.939 41.014 42.059 -0.177 0.000 0.889 412 L HN 0.114 nan 8.230 nan 0.000 0.432 413 V N -0.730 119.186 119.914 0.003 0.000 2.307 413 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 413 V C 2.496 178.650 176.094 0.099 0.000 1.045 413 V CA 1.645 63.970 62.300 0.042 0.000 1.024 413 V CB -0.783 31.066 31.823 0.043 0.000 0.651 413 V HN 0.493 nan 8.190 nan 0.000 0.449 414 L N 1.448 122.735 121.223 0.107 0.000 2.046 414 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 414 L C 2.407 179.376 176.870 0.167 0.000 1.077 414 L CA 2.323 57.252 54.840 0.147 0.000 0.747 414 L CB -1.468 40.672 42.059 0.134 0.000 0.896 414 L HN 0.295 nan 8.230 nan 0.000 0.432 415 G N -0.748 108.123 108.800 0.119 0.000 2.476 415 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.218 415 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.218 415 G C 1.585 176.563 174.900 0.130 0.000 1.164 415 G CA 1.281 46.447 45.100 0.111 0.000 0.768 415 G HN 0.413 nan 8.290 nan 0.000 0.560 416 M N -0.432 119.255 119.600 0.144 0.000 2.175 416 M HA 0.070 4.549 4.480 -0.001 0.000 0.264 416 M C 2.742 179.248 176.300 0.343 0.000 1.063 416 M CA 1.226 56.652 55.300 0.210 0.000 1.119 416 M CB -0.272 32.446 32.600 0.196 0.000 1.377 416 M HN 0.209 nan 8.290 nan 0.000 0.415 417 M N 0.043 119.879 119.600 0.394 0.000 2.080 417 M HA -0.237 4.242 4.480 -0.001 0.000 0.260 417 M C 2.025 178.751 176.300 0.710 0.000 1.068 417 M CA 1.740 57.451 55.300 0.685 0.000 1.109 417 M CB -0.421 32.553 32.600 0.623 0.000 1.342 417 M HN 0.262 nan 8.290 nan 0.000 0.405 418 L N -0.533 120.973 121.223 0.471 0.000 2.156 418 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 418 L C 2.502 179.494 176.870 0.204 0.000 1.095 418 L CA 1.091 56.165 54.840 0.390 0.000 0.770 418 L CB -0.638 41.591 42.059 0.282 0.000 0.914 418 L HN 0.320 nan 8.230 nan 0.000 0.439 419 K N -0.701 119.748 120.400 0.083 0.000 2.057 419 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 419 K C 2.026 178.467 176.600 -0.265 0.000 1.050 419 K CA 1.200 57.405 56.287 -0.137 0.000 0.935 419 K CB 0.043 32.368 32.500 -0.292 0.000 0.715 419 K HN 0.352 nan 8.250 nan 0.000 0.439 420 H N -1.518 117.503 119.070 -0.082 0.000 2.563 420 H HA 0.153 4.708 4.556 -0.000 0.000 0.264 420 H C -0.310 174.496 175.328 -0.869 0.000 0.957 420 H CA 0.523 56.286 56.048 -0.476 0.000 1.173 420 H CB 0.345 29.745 29.762 -0.604 0.000 1.420 420 H HN 0.021 nan 8.280 nan 0.000 0.551 421 F N -0.164 119.779 119.950 -0.011 0.000 2.645 421 F HA 0.290 4.817 4.527 -0.001 0.000 0.310 421 F C -0.240 175.320 175.800 -0.400 0.000 1.102 421 F CA -1.157 56.669 58.000 -0.290 0.000 0.952 421 F CB 1.714 40.348 39.000 -0.609 0.000 1.326 421 F HN -0.262 nan 8.300 nan 0.000 0.456 422 D N 1.152 121.444 120.400 -0.179 0.000 2.192 422 D HA 0.404 5.043 4.640 -0.001 0.000 0.246 422 D C -1.170 174.962 176.300 -0.281 0.000 1.042 422 D CA -0.071 53.852 54.000 -0.129 0.000 0.847 422 D CB 1.842 42.632 40.800 -0.017 0.000 1.186 422 D HN 0.143 nan 8.370 nan 0.000 0.461 423 F N 0.903 120.909 119.950 0.093 0.000 2.422 423 F HA 0.259 4.785 4.527 -0.001 0.000 0.333 423 F C 0.912 176.725 175.800 0.021 0.000 1.095 423 F CA -0.727 57.288 58.000 0.025 0.000 1.038 423 F CB 1.617 40.631 39.000 0.023 0.000 1.156 423 F HN 0.110 nan 8.300 nan 0.000 0.483 424 E N 1.794 122.090 120.200 0.159 0.000 2.176 424 E HA 0.109 4.459 4.350 -0.001 0.000 0.267 424 E C -1.420 175.282 176.600 0.170 0.000 0.893 424 E CA -0.744 55.733 56.400 0.128 0.000 0.761 424 E CB 1.266 31.009 29.700 0.071 0.000 1.133 424 E HN 0.537 nan 8.360 nan 0.000 0.409 425 D N 3.362 123.853 120.400 0.152 0.000 2.551 425 D HA 0.000 4.640 4.640 -0.001 0.000 0.223 425 D C 0.865 177.229 176.300 0.107 0.000 1.144 425 D CA 0.087 54.172 54.000 0.142 0.000 1.025 425 D CB -0.177 40.693 40.800 0.116 0.000 1.085 425 D HN 0.612 nan 8.370 nan 0.000 0.506 426 H N -0.583 118.491 119.070 0.008 0.000 2.502 426 H HA 0.017 4.572 4.556 -0.001 0.000 0.283 426 H C 1.302 176.625 175.328 -0.009 0.000 1.015 426 H CA 1.154 57.196 56.048 -0.010 0.000 1.298 426 H CB 0.123 29.863 29.762 -0.037 0.000 1.411 426 H HN 0.186 nan 8.280 nan 0.000 0.556 427 T N -2.552 111.723 114.554 -0.466 0.000 3.176 427 T HA 0.055 4.405 4.350 -0.001 0.000 0.263 427 T C 0.461 175.104 174.700 -0.096 0.000 1.021 427 T CA -0.101 61.819 62.100 -0.300 0.000 0.905 427 T CB -0.805 67.836 68.868 -0.379 0.000 1.057 427 T HN 0.468 nan 8.240 nan 0.000 0.558 428 N N 1.471 120.150 118.700 -0.036 0.000 2.678 428 N HA -0.253 4.486 4.740 -0.001 0.000 0.268 428 N C -0.531 175.004 175.510 0.042 0.000 1.010 428 N CA 0.161 53.219 53.050 0.013 0.000 0.784 428 N CB -2.160 36.323 38.487 -0.008 0.000 0.905 428 N HN 0.778 nan 8.380 nan 0.000 0.552 429 Y N 0.842 121.142 120.300 0.000 0.000 2.721 429 Y HA 0.060 4.610 4.550 -0.001 0.000 0.329 429 Y C 0.629 176.567 175.900 0.064 0.000 1.211 429 Y CA -0.014 58.115 58.100 0.049 0.000 1.512 429 Y CB 0.418 38.995 38.460 0.196 0.000 1.249 429 Y HN 0.413 nan 8.280 nan 0.000 0.549 430 E N 6.651 126.443 120.200 -0.680 0.000 2.089 430 E HA 0.254 4.603 4.350 -0.001 0.000 0.284 430 E C -1.320 174.631 176.600 -1.083 0.000 1.023 430 E CA -0.828 55.204 56.400 -0.614 0.000 0.819 430 E CB 0.434 29.923 29.700 -0.350 0.000 1.076 430 E HN 0.716 nan 8.360 nan 0.000 0.396 431 L N 4.537 125.343 121.223 -0.695 0.000 2.640 431 L HA 0.113 4.452 4.340 -0.001 0.000 0.280 431 L C -0.793 175.804 176.870 -0.455 0.000 1.229 431 L CA 1.273 55.734 54.840 -0.631 0.000 0.919 431 L CB 0.237 41.965 42.059 -0.551 0.000 1.168 431 L HN 0.690 nan 8.230 nan 0.000 0.496 432 D N 5.275 125.475 120.400 -0.334 0.000 2.386 432 D HA 0.281 4.921 4.640 -0.001 0.000 0.247 432 D C -0.858 175.319 176.300 -0.205 0.000 1.336 432 D CA -0.232 53.636 54.000 -0.220 0.000 0.976 432 D CB 0.413 41.127 40.800 -0.143 0.000 1.257 432 D HN 0.436 nan 8.370 nan 0.000 0.570 433 I N 3.329 123.743 120.570 -0.260 0.000 2.312 433 I HA 0.213 4.383 4.170 -0.001 0.000 0.291 433 I C 0.696 176.712 176.117 -0.168 0.000 1.031 433 I CA -0.632 60.506 61.300 -0.271 0.000 1.293 433 I CB 0.960 38.697 38.000 -0.438 0.000 1.403 433 I HN 0.152 nan 8.210 nan 0.000 0.484 434 K N 6.971 127.294 120.400 -0.130 0.000 2.174 434 K HA 0.332 4.651 4.320 -0.001 0.000 0.275 434 K C -0.555 176.017 176.600 -0.047 0.000 1.015 434 K CA -0.416 55.825 56.287 -0.077 0.000 0.933 434 K CB 0.924 33.385 32.500 -0.065 0.000 1.025 434 K HN 0.533 nan 8.250 nan 0.000 0.463 435 E N 2.511 122.695 120.200 -0.026 0.000 2.165 435 E HA 0.134 4.483 4.350 -0.001 0.000 0.266 435 E C -0.879 175.728 176.600 0.012 0.000 0.889 435 E CA -0.577 55.824 56.400 0.001 0.000 0.756 435 E CB 1.793 31.493 29.700 0.001 0.000 1.131 435 E HN 0.697 nan 8.360 nan 0.000 0.411 436 T N 1.000 115.571 114.554 0.028 0.000 3.584 436 T HA 0.328 4.678 4.350 -0.001 0.000 0.259 436 T C 0.871 175.609 174.700 0.063 0.000 1.009 436 T CA -0.349 61.775 62.100 0.041 0.000 1.103 436 T CB -0.334 68.555 68.868 0.035 0.000 1.099 436 T HN 0.606 nan 8.240 nan 0.000 0.539 437 L N -0.890 120.371 121.223 0.063 0.000 2.993 437 L HA -0.242 4.097 4.340 -0.001 0.000 0.419 437 L C 1.293 178.206 176.870 0.071 0.000 3.281 437 L CA 1.778 56.664 54.840 0.077 0.000 2.356 437 L CB -2.423 39.698 42.059 0.103 0.000 2.614 437 L HN 0.744 nan 8.230 nan 0.000 0.822 438 T N 0.812 115.403 114.554 0.062 0.000 2.766 438 T HA 0.583 4.932 4.350 -0.001 0.000 0.295 438 T C -0.159 174.585 174.700 0.073 0.000 1.024 438 T CA -0.646 61.492 62.100 0.062 0.000 1.018 438 T CB 1.196 70.082 68.868 0.031 0.000 1.002 438 T HN 0.253 nan 8.240 nan 0.000 0.532 439 L N 1.535 122.832 121.223 0.122 0.000 2.334 439 L HA 0.704 5.044 4.340 -0.001 0.000 0.276 439 L C 0.064 177.060 176.870 0.210 0.000 1.014 439 L CA -1.084 53.859 54.840 0.173 0.000 0.815 439 L CB 1.613 43.825 42.059 0.254 0.000 1.268 439 L HN 0.863 nan 8.230 nan 0.000 0.428 440 K N 1.551 121.957 120.400 0.010 0.000 2.562 440 K HA 0.487 4.807 4.320 -0.001 0.000 0.267 440 K C -3.147 173.131 176.600 -0.537 0.000 0.938 440 K CA -1.827 54.272 56.287 -0.314 0.000 0.840 440 K CB 2.429 34.828 32.500 -0.170 0.000 1.390 440 K HN 0.087 nan 8.250 nan 0.000 0.428 441 P HA 0.092 nan 4.420 nan 0.000 0.277 441 P C -0.685 176.452 177.300 -0.271 0.000 1.354 441 P CA 0.066 62.789 63.100 -0.628 0.000 0.891 441 P CB 0.483 31.663 31.700 -0.867 0.000 1.058 442 E N 3.046 123.160 120.200 -0.143 0.000 2.376 442 E HA 0.276 4.626 4.350 -0.001 0.000 0.266 442 E C 1.166 177.793 176.600 0.045 0.000 1.009 442 E CA 0.403 56.770 56.400 -0.054 0.000 0.902 442 E CB -0.404 29.270 29.700 -0.043 0.000 0.972 442 E HN 0.693 nan 8.360 nan 0.000 0.439 443 G N 3.872 112.673 108.800 0.001 0.000 2.162 443 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.260 443 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.260 443 G C -0.076 174.738 174.900 -0.143 0.000 0.976 443 G CA 0.102 45.219 45.100 0.029 0.000 0.655 443 G HN 0.561 nan 8.290 nan 0.000 0.533 444 F N 2.089 121.659 119.950 -0.634 0.000 2.543 444 F HA 0.493 5.019 4.527 -0.001 0.000 0.375 444 F C 0.583 176.095 175.800 -0.481 0.000 1.075 444 F CA -0.633 56.730 58.000 -1.062 0.000 1.225 444 F CB 0.869 39.318 39.000 -0.919 0.000 1.099 444 F HN 0.642 nan 8.300 nan 0.000 0.561 445 V N 5.761 125.249 119.914 -0.710 0.000 2.971 445 V HA 0.900 5.019 4.120 -0.001 0.000 0.309 445 V C -0.960 174.859 176.094 -0.458 0.000 1.130 445 V CA -0.520 61.505 62.300 -0.457 0.000 0.964 445 V CB 0.976 32.703 31.823 -0.160 0.000 1.029 445 V HN 1.007 nan 8.190 nan 0.000 0.427 446 V N 0.015 119.763 119.914 -0.277 0.000 3.202 446 V HA 0.744 4.864 4.120 -0.001 0.000 0.306 446 V C -0.986 175.034 176.094 -0.124 0.000 1.283 446 V CA -1.038 61.203 62.300 -0.099 0.000 1.065 446 V CB 2.249 33.925 31.823 -0.245 0.000 1.079 446 V HN 1.029 nan 8.190 nan 0.000 0.448 447 K N 0.965 121.287 120.400 -0.130 0.000 2.292 447 K HA 0.850 5.170 4.320 -0.001 0.000 0.257 447 K C -0.760 175.712 176.600 -0.214 0.000 0.940 447 K CA -0.341 55.783 56.287 -0.272 0.000 0.811 447 K CB 2.113 34.416 32.500 -0.328 0.000 1.120 447 K HN 1.177 nan 8.250 nan 0.000 0.428 448 A N 3.517 126.128 122.820 -0.349 0.000 2.285 448 A HA 0.273 4.592 4.320 -0.001 0.000 0.310 448 A C -0.695 176.778 177.584 -0.186 0.000 1.266 448 A CA -0.616 51.154 52.037 -0.445 0.000 0.832 448 A CB 0.509 18.984 19.000 -0.875 0.000 1.163 448 A HN 0.635 nan 8.150 nan 0.000 0.499 449 K N 2.290 122.639 120.400 -0.086 0.000 2.276 449 K HA 0.275 4.594 4.320 -0.001 0.000 0.285 449 K C 0.231 176.919 176.600 0.147 0.000 1.062 449 K CA -0.046 56.259 56.287 0.030 0.000 0.918 449 K CB 0.693 33.186 32.500 -0.012 0.000 1.055 449 K HN 0.683 nan 8.250 nan 0.000 0.477 450 S N 3.497 119.325 115.700 0.213 0.000 2.537 450 S HA 0.040 4.509 4.470 -0.001 0.000 0.286 450 S C 0.670 175.221 174.600 -0.081 0.000 1.299 450 S CA 0.011 58.226 58.200 0.026 0.000 1.067 450 S CB 0.433 63.654 63.200 0.036 0.000 0.864 450 S HN 0.581 nan 8.310 nan 0.000 0.494 451 K N 3.037 123.331 120.400 -0.176 0.000 2.551 451 K HA 0.063 4.383 4.320 -0.001 0.000 0.192 451 K C -0.006 176.542 176.600 -0.086 0.000 1.027 451 K CA -0.092 56.131 56.287 -0.107 0.000 1.059 451 K CB -0.045 32.388 32.500 -0.112 0.000 0.831 451 K HN 0.554 nan 8.250 nan 0.000 0.508 452 K N 0.645 120.988 120.400 -0.094 0.000 3.148 452 K HA -0.193 4.127 4.320 -0.001 0.000 0.267 452 K C -0.552 176.026 176.600 -0.038 0.000 0.996 452 K CA 0.860 57.111 56.287 -0.059 0.000 0.737 452 K CB -2.041 30.438 32.500 -0.035 0.000 1.308 452 K HN 0.328 nan 8.250 nan 0.000 0.470 453 I N 1.408 121.970 120.570 -0.013 0.000 2.339 453 I HA 0.184 4.354 4.170 -0.001 0.000 0.290 453 I C -1.850 174.321 176.117 0.090 0.000 0.994 453 I CA -2.370 58.954 61.300 0.040 0.000 1.191 453 I CB 1.323 39.326 38.000 0.006 0.000 1.343 453 I HN -0.121 nan 8.210 nan 0.000 0.458 454 P HA 0.064 nan 4.420 nan 0.000 0.267 454 P C -0.723 176.605 177.300 0.046 0.000 1.200 454 P CA -0.188 62.921 63.100 0.015 0.000 0.772 454 P CB 0.395 32.099 31.700 0.008 0.000 0.855 455 L N 1.560 122.764 121.223 -0.032 0.000 2.431 455 L HA 0.584 4.924 4.340 -0.001 0.000 0.260 455 L C 1.265 178.132 176.870 -0.005 0.000 1.098 455 L CA -0.029 54.792 54.840 -0.032 0.000 0.800 455 L CB 0.307 42.300 42.059 -0.110 0.000 1.210 455 L HN 0.482 nan 8.230 nan 0.000 0.465 456 G N 0.000 108.804 108.800 0.006 0.000 5.446 456 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 456 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 456 G CA 0.000 45.107 45.100 0.011 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925