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 2uwh_1_E DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FFGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIAGHETTS 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 KKIPLGGI 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 0.000 174.636 174.700 -0.106 0.000 1.109 1 T CA 0.000 62.055 62.100 -0.075 0.000 1.349 1 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 2 I N 2.892 123.419 120.570 -0.072 0.000 2.270 2 I HA 0.324 4.493 4.170 -0.001 0.000 0.294 2 I C 0.153 176.246 176.117 -0.040 0.000 1.164 2 I CA -0.343 60.918 61.300 -0.066 0.000 1.680 2 I CB -0.413 37.570 38.000 -0.029 0.000 1.494 2 I HN 0.470 nan 8.210 nan 0.000 0.767 3 K N 4.424 124.778 120.400 -0.075 0.000 2.202 3 K HA 0.120 4.440 4.320 -0.001 0.000 0.264 3 K C 0.366 177.039 176.600 0.122 0.000 1.010 3 K CA -0.379 55.915 56.287 0.013 0.000 0.940 3 K CB 0.484 32.991 32.500 0.012 0.000 0.983 3 K HN 0.451 nan 8.250 nan 0.000 0.475 4 E N 3.310 123.584 120.200 0.124 0.000 2.409 4 E HA -0.028 4.321 4.350 -0.001 0.000 0.257 4 E C -0.693 176.022 176.600 0.192 0.000 1.150 4 E CA 0.049 56.531 56.400 0.136 0.000 0.942 4 E CB 0.753 30.504 29.700 0.085 0.000 0.979 4 E HN 0.503 nan 8.360 nan 0.000 0.447 5 M N 2.180 121.859 119.600 0.131 0.000 2.268 5 M HA 0.328 4.807 4.480 -0.001 0.000 0.344 5 M C -2.301 174.031 176.300 0.053 0.000 1.106 5 M CA -2.098 53.240 55.300 0.064 0.000 1.010 5 M CB 1.626 34.219 32.600 -0.013 0.000 1.649 5 M HN 0.305 nan 8.290 nan 0.000 0.443 6 P HA 0.062 nan 4.420 nan 0.000 0.265 6 P C -1.673 175.691 177.300 0.107 0.000 1.193 6 P CA 0.116 63.259 63.100 0.072 0.000 0.765 6 P CB 0.397 32.145 31.700 0.080 0.000 0.823 7 Q N 3.665 123.506 119.800 0.068 0.000 2.289 7 Q HA 0.289 4.628 4.340 -0.001 0.000 0.270 7 Q C -2.175 173.809 176.000 -0.026 0.000 1.038 7 Q CA -1.863 53.980 55.803 0.067 0.000 0.812 7 Q CB 1.732 30.488 28.738 0.030 0.000 1.300 7 Q HN 0.158 nan 8.270 nan 0.000 0.427 8 P HA -0.121 nan 4.420 nan 0.000 0.203 8 P C -1.017 176.145 177.300 -0.231 0.000 0.967 8 P CA 1.206 64.209 63.100 -0.163 0.000 0.946 8 P CB 0.267 31.865 31.700 -0.170 0.000 0.690 9 K N -2.526 117.623 120.400 -0.418 0.000 2.767 9 K HA 0.235 4.555 4.320 -0.001 0.000 0.286 9 K C 0.233 176.166 176.600 -1.113 0.000 1.177 9 K CA 0.018 55.732 56.287 -0.955 0.000 1.078 9 K CB 0.114 32.122 32.500 -0.821 0.000 1.358 9 K HN -0.165 nan 8.250 nan 0.000 0.531 10 T N 0.881 114.922 114.554 -0.854 0.000 2.821 10 T HA -0.029 4.320 4.350 -0.001 0.000 0.267 10 T C 0.304 174.789 174.700 -0.358 0.000 1.046 10 T CA 0.540 62.359 62.100 -0.467 0.000 1.139 10 T CB -0.508 68.228 68.868 -0.220 0.000 0.871 10 T HN 0.457 nan 8.240 nan 0.000 0.454 11 F N 2.237 122.162 119.950 -0.041 0.000 1.902 11 F HA 0.208 4.735 4.527 -0.001 0.000 0.465 11 F C 1.315 177.098 175.800 -0.029 0.000 0.847 11 F CA 0.426 58.408 58.000 -0.030 0.000 0.970 11 F CB -2.162 36.824 39.000 -0.025 0.000 0.751 11 F HN 0.477 nan 8.300 nan 0.000 0.497 12 G N 2.104 110.977 108.800 0.122 0.000 2.570 12 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.686 12 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.686 12 G C 0.296 175.205 174.900 0.015 0.000 1.257 12 G CA -0.236 44.899 45.100 0.059 0.000 0.846 12 G HN 0.905 nan 8.290 nan 0.000 0.627 13 E N -0.268 119.939 120.200 0.012 0.000 2.204 13 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 13 E C 2.273 178.865 176.600 -0.014 0.000 0.990 13 E CA 1.242 57.642 56.400 -0.000 0.000 0.821 13 E CB -0.168 29.537 29.700 0.007 0.000 0.750 13 E HN 0.573 nan 8.360 nan 0.000 0.477 14 L N 0.622 121.837 121.223 -0.014 0.000 2.642 14 L HA -0.130 4.209 4.340 -0.001 0.000 0.236 14 L C 0.877 177.707 176.870 -0.068 0.000 1.169 14 L CA 0.357 55.183 54.840 -0.024 0.000 0.851 14 L CB -0.472 41.582 42.059 -0.008 0.000 0.968 14 L HN 0.044 nan 8.230 nan 0.000 0.453 15 K N -0.697 119.646 120.400 -0.095 0.000 1.968 15 K HA -0.324 3.995 4.320 -0.001 0.000 0.393 15 K C 0.731 177.168 176.600 -0.270 0.000 1.775 15 K CA 1.795 57.981 56.287 -0.169 0.000 0.654 15 K CB -1.253 31.147 32.500 -0.166 0.000 1.066 15 K HN 0.142 nan 8.250 nan 0.000 0.701 16 N N 1.059 119.491 118.700 -0.447 0.000 2.459 16 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 16 N C 1.749 177.012 175.510 -0.411 0.000 1.046 16 N CA 0.660 53.325 53.050 -0.642 0.000 0.904 16 N CB -0.061 37.604 38.487 -1.370 0.000 0.964 16 N HN 0.301 nan 8.380 nan 0.000 0.444 17 L N 2.056 123.137 121.223 -0.236 0.000 2.030 17 L HA -0.203 4.136 4.340 -0.001 0.000 0.222 17 L C -0.917 175.981 176.870 0.047 0.000 1.082 17 L CA 2.038 56.882 54.840 0.007 0.000 0.785 17 L CB -0.944 41.125 42.059 0.016 0.000 0.895 17 L HN 0.203 nan 8.230 nan 0.000 0.439 18 P HA -0.128 nan 4.420 nan 0.000 0.230 18 P C 1.313 178.632 177.300 0.032 0.000 1.158 18 P CA 0.956 64.069 63.100 0.023 0.000 0.769 18 P CB -0.176 31.535 31.700 0.018 0.000 0.807 19 L N -1.843 119.398 121.223 0.029 0.000 2.610 19 L HA 0.067 4.407 4.340 -0.001 0.000 0.232 19 L C 1.782 178.699 176.870 0.078 0.000 1.149 19 L CA 0.388 55.253 54.840 0.042 0.000 0.872 19 L CB -1.704 40.366 42.059 0.017 0.000 0.992 19 L HN 0.006 nan 8.230 nan 0.000 0.447 20 L N -0.325 120.958 121.223 0.101 0.000 2.504 20 L HA 0.093 4.432 4.340 -0.001 0.000 0.170 20 L C 1.499 178.391 176.870 0.036 0.000 1.382 20 L CA 0.549 55.432 54.840 0.072 0.000 3.039 20 L CB -0.282 41.829 42.059 0.087 0.000 2.961 20 L HN 0.212 nan 8.230 nan 0.000 1.046 21 N N -1.941 116.776 118.700 0.028 0.000 1.663 21 N HA -0.314 4.425 4.740 -0.001 0.000 0.175 21 N C 0.975 176.487 175.510 0.003 0.000 0.777 21 N CA 1.831 54.890 53.050 0.015 0.000 1.195 21 N CB -1.511 36.986 38.487 0.016 0.000 1.427 21 N HN 0.684 nan 8.380 nan 0.000 0.439 22 T N -0.676 113.877 114.554 -0.002 0.000 12.353 22 T HA -0.374 3.975 4.350 -0.001 0.000 0.419 22 T C 0.518 175.209 174.700 -0.016 0.000 1.442 22 T CA 3.131 65.224 62.100 -0.012 0.000 2.386 22 T CB -1.219 67.638 68.868 -0.017 0.000 2.853 22 T HN 0.843 nan 8.240 nan 0.000 0.824 23 D N 0.360 120.751 120.400 -0.016 0.000 2.330 23 D HA -0.109 4.530 4.640 -0.001 0.000 0.168 23 D C 0.183 176.466 176.300 -0.028 0.000 0.992 23 D CA 1.804 55.791 54.000 -0.021 0.000 1.025 23 D CB -1.031 39.756 40.800 -0.022 0.000 1.089 23 D HN 0.714 nan 8.370 nan 0.000 0.487 24 K N 0.777 121.159 120.400 -0.030 0.000 2.724 24 K HA 0.231 4.551 4.320 -0.001 0.000 0.198 24 K C -1.892 174.689 176.600 -0.032 0.000 1.099 24 K CA -1.249 55.017 56.287 -0.036 0.000 1.025 24 K CB 1.801 34.274 32.500 -0.045 0.000 1.509 24 K HN 0.084 nan 8.250 nan 0.000 0.564 25 P HA -0.124 nan 4.420 nan 0.000 0.219 25 P C 1.367 178.627 177.300 -0.066 0.000 1.150 25 P CA 0.760 63.834 63.100 -0.045 0.000 0.814 25 P CB 0.269 31.945 31.700 -0.040 0.000 0.787 26 V N 0.690 120.578 119.914 -0.043 0.000 2.295 26 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 26 V C 2.866 178.950 176.094 -0.016 0.000 1.049 26 V CA 1.902 64.182 62.300 -0.033 0.000 1.024 26 V CB -1.468 30.361 31.823 0.010 0.000 0.648 26 V HN 0.111 nan 8.190 nan 0.000 0.447 27 Q N -0.491 119.315 119.800 0.011 0.000 2.124 27 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 27 Q C 2.401 178.399 176.000 -0.004 0.000 0.977 27 Q CA 1.610 57.436 55.803 0.039 0.000 0.850 27 Q CB -0.393 28.360 28.738 0.024 0.000 0.901 27 Q HN 0.697 nan 8.270 nan 0.000 0.429 28 A N 1.036 123.835 122.820 -0.035 0.000 1.849 28 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 28 A C 2.054 179.581 177.584 -0.096 0.000 1.202 28 A CA 1.530 53.534 52.037 -0.056 0.000 0.629 28 A CB -0.986 17.982 19.000 -0.053 0.000 0.834 28 A HN 0.324 nan 8.150 nan 0.000 0.447 29 L N -1.069 120.069 121.223 -0.141 0.000 2.013 29 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 29 L C 2.914 179.711 176.870 -0.122 0.000 1.073 29 L CA 1.877 56.595 54.840 -0.204 0.000 0.753 29 L CB -0.619 41.209 42.059 -0.385 0.000 0.890 29 L HN 0.426 nan 8.230 nan 0.000 0.432 30 M N -0.249 119.310 119.600 -0.069 0.000 2.143 30 M HA -0.280 4.199 4.480 -0.001 0.000 0.258 30 M C 2.378 178.656 176.300 -0.038 0.000 1.071 30 M CA 1.940 57.224 55.300 -0.027 0.000 1.088 30 M CB -0.416 32.197 32.600 0.022 0.000 1.360 30 M HN 0.178 nan 8.290 nan 0.000 0.404 31 K N 1.349 121.716 120.400 -0.055 0.000 2.031 31 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 31 K C 1.395 177.924 176.600 -0.118 0.000 1.049 31 K CA 1.471 57.720 56.287 -0.063 0.000 0.939 31 K CB -0.464 32.005 32.500 -0.051 0.000 0.717 31 K HN 0.325 nan 8.250 nan 0.000 0.438 32 I N 1.092 121.541 120.570 -0.201 0.000 2.335 32 I HA -0.207 3.962 4.170 -0.001 0.000 0.251 32 I C 2.213 178.100 176.117 -0.384 0.000 1.129 32 I CA 1.202 62.282 61.300 -0.367 0.000 1.402 32 I CB -0.451 37.176 38.000 -0.622 0.000 1.069 32 I HN 0.286 nan 8.210 nan 0.000 0.424 33 A N 0.000 122.696 122.820 -0.206 0.000 2.168 33 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 33 A C 1.678 179.254 177.584 -0.014 0.000 1.152 33 A CA 1.377 53.411 52.037 -0.004 0.000 0.716 33 A CB -0.373 18.710 19.000 0.137 0.000 0.794 33 A HN 0.307 nan 8.150 nan 0.000 0.465 34 D N -0.914 119.456 120.400 -0.050 0.000 2.271 34 D HA 0.000 4.639 4.640 -0.001 0.000 0.206 34 D C 1.792 178.072 176.300 -0.033 0.000 0.967 34 D CA 0.808 54.791 54.000 -0.028 0.000 0.867 34 D CB 0.078 40.863 40.800 -0.025 0.000 0.960 34 D HN 0.682 nan 8.370 nan 0.000 0.509 35 E N 0.152 120.312 120.200 -0.067 0.000 2.022 35 E HA 0.054 4.403 4.350 -0.001 0.000 0.190 35 E C 1.751 178.322 176.600 -0.047 0.000 0.973 35 E CA 0.136 56.501 56.400 -0.059 0.000 0.816 35 E CB 0.084 29.737 29.700 -0.079 0.000 0.781 35 E HN 0.073 nan 8.360 nan 0.000 0.456 36 L N 0.535 121.707 121.223 -0.086 0.000 2.622 36 L HA 0.109 4.448 4.340 -0.001 0.000 0.233 36 L C 1.184 178.082 176.870 0.046 0.000 1.156 36 L CA 0.408 55.227 54.840 -0.035 0.000 0.866 36 L CB -0.417 41.588 42.059 -0.090 0.000 0.980 36 L HN 0.454 nan 8.230 nan 0.000 0.448 37 G N 1.012 109.843 108.800 0.050 0.000 2.508 37 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.220 37 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.220 37 G C 0.554 175.514 174.900 0.100 0.000 1.287 37 G CA 0.111 45.253 45.100 0.070 0.000 0.916 37 G HN 0.426 nan 8.290 nan 0.000 0.574 38 E N -0.495 119.751 120.200 0.076 0.000 2.268 38 E HA 0.216 4.565 4.350 -0.001 0.000 0.195 38 E C 1.308 177.921 176.600 0.020 0.000 0.995 38 E CA 1.263 57.695 56.400 0.054 0.000 0.836 38 E CB 0.761 30.491 29.700 0.050 0.000 0.763 38 E HN 0.797 nan 8.360 nan 0.000 0.491 39 I N 0.329 120.907 120.570 0.014 0.000 2.656 39 I HA 0.423 4.593 4.170 -0.001 0.000 0.292 39 I C -1.788 174.356 176.117 0.045 0.000 1.144 39 I CA -1.366 59.876 61.300 -0.096 0.000 1.038 39 I CB 1.598 39.404 38.000 -0.324 0.000 1.244 39 I HN 0.074 nan 8.210 nan 0.000 0.420 40 F N 5.300 125.221 119.950 -0.049 0.000 2.641 40 F HA 0.548 5.074 4.527 -0.001 0.000 0.308 40 F C -1.419 174.420 175.800 0.064 0.000 1.105 40 F CA -0.992 57.003 58.000 -0.008 0.000 0.964 40 F CB 1.086 40.098 39.000 0.020 0.000 1.294 40 F HN 0.335 nan 8.300 nan 0.000 0.442 41 K N 2.497 123.014 120.400 0.196 0.000 2.218 41 K HA 0.540 4.860 4.320 -0.001 0.000 0.276 41 K C -2.109 174.692 176.600 0.336 0.000 1.022 41 K CA -0.392 55.978 56.287 0.138 0.000 0.946 41 K CB 0.958 33.501 32.500 0.070 0.000 1.000 41 K HN 0.755 nan 8.250 nan 0.000 0.468 42 F N 2.518 122.535 119.950 0.111 0.000 2.561 42 F HA 0.327 4.853 4.527 -0.001 0.000 0.313 42 F C -1.100 174.744 175.800 0.073 0.000 1.126 42 F CA -0.459 57.642 58.000 0.168 0.000 0.918 42 F CB 1.900 41.098 39.000 0.330 0.000 1.199 42 F HN 0.587 nan 8.300 nan 0.000 0.444 43 E N 3.672 123.700 120.200 -0.286 0.000 2.288 43 E HA 0.812 5.162 4.350 -0.001 0.000 0.268 43 E C -1.352 175.120 176.600 -0.213 0.000 0.885 43 E CA -1.226 55.087 56.400 -0.144 0.000 0.767 43 E CB 2.257 31.877 29.700 -0.134 0.000 1.220 43 E HN 0.677 nan 8.360 nan 0.000 0.427 44 A N 2.264 125.073 122.820 -0.018 0.000 2.479 44 A HA 0.683 5.002 4.320 -0.001 0.000 0.296 44 A C -2.602 174.983 177.584 0.001 0.000 1.121 44 A CA -1.791 50.246 52.037 0.001 0.000 0.743 44 A CB 0.948 20.013 19.000 0.109 0.000 1.323 44 A HN 0.387 nan 8.150 nan 0.000 0.415 45 P HA 0.184 nan 4.420 nan 0.000 0.257 45 P C 0.811 178.121 177.300 0.017 0.000 1.189 45 P CA 2.030 65.134 63.100 0.007 0.000 0.780 45 P CB 0.039 31.746 31.700 0.011 0.000 0.772 46 G N 2.941 111.747 108.800 0.010 0.000 2.132 46 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.234 46 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.234 46 G C -0.051 174.855 174.900 0.009 0.000 0.989 46 G CA 0.034 45.139 45.100 0.009 0.000 0.676 46 G HN 0.884 nan 8.290 nan 0.000 0.522 47 R N -2.368 118.142 120.500 0.017 0.000 2.725 47 R HA 0.716 5.055 4.340 -0.001 0.000 0.254 47 R C -1.647 174.680 176.300 0.044 0.000 1.076 47 R CA -0.568 55.547 56.100 0.025 0.000 0.940 47 R CB 1.416 31.730 30.300 0.024 0.000 1.260 47 R HN 1.039 nan 8.270 nan 0.000 0.466 48 V N 1.057 120.994 119.914 0.039 0.000 2.962 48 V HA 0.893 5.012 4.120 -0.001 0.000 0.313 48 V C -1.361 174.754 176.094 0.036 0.000 1.099 48 V CA -0.015 62.316 62.300 0.052 0.000 0.971 48 V CB 2.419 34.256 31.823 0.023 0.000 1.028 48 V HN 1.024 nan 8.190 nan 0.000 0.430 49 T N 4.399 118.981 114.554 0.047 0.000 2.802 49 T HA 0.681 5.031 4.350 -0.001 0.000 0.311 49 T C -1.463 173.159 174.700 -0.130 0.000 1.405 49 T CA -0.673 61.377 62.100 -0.085 0.000 1.016 49 T CB 1.683 70.423 68.868 -0.212 0.000 1.352 49 T HN 0.832 nan 8.240 nan 0.000 0.498 50 R N 1.343 121.675 120.500 -0.280 0.000 2.514 50 R HA 0.634 4.974 4.340 -0.001 0.000 0.301 50 R C -1.459 174.489 176.300 -0.587 0.000 0.962 50 R CA -0.518 55.379 56.100 -0.337 0.000 0.882 50 R CB 1.015 31.164 30.300 -0.252 0.000 1.143 50 R HN 0.529 nan 8.270 nan 0.000 0.452 51 Y N 2.348 122.225 120.300 -0.706 0.000 2.328 51 Y HA 0.388 4.937 4.550 -0.001 0.000 0.337 51 Y C -0.082 175.519 175.900 -0.498 0.000 1.008 51 Y CA -0.529 57.144 58.100 -0.712 0.000 1.129 51 Y CB 1.090 38.873 38.460 -1.129 0.000 1.185 51 Y HN 0.229 nan 8.280 nan 0.000 0.476 52 L N 2.586 123.657 121.223 -0.253 0.000 2.309 52 L HA 0.408 4.747 4.340 -0.001 0.000 0.282 52 L C 0.456 177.256 176.870 -0.117 0.000 1.036 52 L CA -0.129 54.594 54.840 -0.196 0.000 0.806 52 L CB 1.690 43.597 42.059 -0.253 0.000 1.220 52 L HN 0.694 nan 8.230 nan 0.000 0.429 53 S N -0.650 115.016 115.700 -0.056 0.000 2.663 53 S HA 0.069 4.539 4.470 -0.001 0.000 0.247 53 S C 0.467 175.074 174.600 0.013 0.000 1.074 53 S CA -0.292 57.901 58.200 -0.012 0.000 0.955 53 S CB 0.732 63.952 63.200 0.033 0.000 0.901 53 S HN 0.755 nan 8.310 nan 0.000 0.505 54 S N 1.411 117.119 115.700 0.013 0.000 2.616 54 S HA 0.405 4.874 4.470 -0.001 0.000 0.277 54 S C 0.773 175.398 174.600 0.041 0.000 1.234 54 S CA -0.577 57.648 58.200 0.041 0.000 1.028 54 S CB 1.349 64.573 63.200 0.041 0.000 0.988 54 S HN 0.127 nan 8.310 nan 0.000 0.522 55 Q N 2.020 121.863 119.800 0.072 0.000 1.993 55 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 55 Q C 2.331 178.360 176.000 0.048 0.000 0.984 55 Q CA 2.230 58.081 55.803 0.080 0.000 0.837 55 Q CB -0.463 28.324 28.738 0.082 0.000 0.902 55 Q HN 0.957 nan 8.270 nan 0.000 0.423 56 R N -0.110 120.413 120.500 0.038 0.000 2.119 56 R HA -0.161 4.178 4.340 -0.001 0.000 0.246 56 R C 2.324 178.634 176.300 0.016 0.000 1.146 56 R CA 2.047 58.165 56.100 0.031 0.000 0.962 56 R CB -0.806 29.513 30.300 0.031 0.000 0.863 56 R HN 0.299 nan 8.270 nan 0.000 0.442 57 L N 0.030 121.257 121.223 0.006 0.000 2.270 57 L HA 0.050 4.389 4.340 -0.001 0.000 0.210 57 L C 2.450 179.261 176.870 -0.098 0.000 1.104 57 L CA 0.647 55.472 54.840 -0.026 0.000 0.804 57 L CB -0.146 41.902 42.059 -0.020 0.000 0.937 57 L HN 0.224 nan 8.230 nan 0.000 0.450 58 I N 0.365 120.882 120.570 -0.088 0.000 2.584 58 I HA -0.240 3.930 4.170 -0.001 0.000 0.255 58 I C 2.587 178.596 176.117 -0.179 0.000 1.145 58 I CA 0.808 62.024 61.300 -0.139 0.000 1.462 58 I CB -0.034 37.915 38.000 -0.085 0.000 1.102 58 I HN 0.255 nan 8.210 nan 0.000 0.433 59 K N 1.087 121.412 120.400 -0.125 0.000 2.147 59 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 59 K C 1.640 178.107 176.600 -0.221 0.000 1.049 59 K CA 1.510 57.655 56.287 -0.238 0.000 0.936 59 K CB -0.247 32.303 32.500 0.083 0.000 0.722 59 K HN 0.329 nan 8.250 nan 0.000 0.446 60 E N 0.732 120.864 120.200 -0.113 0.000 2.028 60 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 60 E C 2.162 178.699 176.600 -0.105 0.000 0.988 60 E CA 1.084 57.457 56.400 -0.046 0.000 0.799 60 E CB -0.163 29.536 29.700 -0.002 0.000 0.755 60 E HN 0.533 nan 8.360 nan 0.000 0.447 61 A N 0.494 123.105 122.820 -0.348 0.000 2.125 61 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 61 A C 2.086 179.503 177.584 -0.279 0.000 1.156 61 A CA 0.817 52.448 52.037 -0.676 0.000 0.671 61 A CB -0.478 18.115 19.000 -0.677 0.000 0.794 61 A HN 0.321 nan 8.150 nan 0.000 0.459 62 C N 0.623 119.794 119.300 -0.214 0.000 2.578 62 C HA 0.118 4.577 4.460 -0.001 0.000 0.285 62 C C 0.708 175.661 174.990 -0.062 0.000 1.297 62 C CA -0.646 58.274 59.018 -0.164 0.000 1.690 62 C CB -1.513 25.975 27.740 -0.419 0.000 1.773 62 C HN 0.494 nan 8.230 nan 0.000 0.594 63 D N 1.550 121.975 120.400 0.042 0.000 2.402 63 D HA 0.018 4.658 4.640 -0.001 0.000 0.235 63 D C 1.046 177.406 176.300 0.099 0.000 1.226 63 D CA 0.285 54.343 54.000 0.096 0.000 0.918 63 D CB 0.274 41.162 40.800 0.146 0.000 1.043 63 D HN 0.476 nan 8.370 nan 0.000 0.506 64 E N 1.022 121.248 120.200 0.044 0.000 2.515 64 E HA -0.119 4.230 4.350 -0.001 0.000 0.201 64 E C 1.547 178.129 176.600 -0.030 0.000 1.071 64 E CA 0.362 56.765 56.400 0.005 0.000 0.880 64 E CB 0.286 29.983 29.700 -0.005 0.000 0.828 64 E HN 0.444 nan 8.360 nan 0.000 0.540 65 S N -0.209 115.474 115.700 -0.028 0.000 2.486 65 S HA 0.062 4.532 4.470 -0.001 0.000 0.220 65 S C 1.736 176.256 174.600 -0.134 0.000 1.011 65 S CA -0.081 58.082 58.200 -0.061 0.000 0.921 65 S CB 0.295 63.473 63.200 -0.036 0.000 0.785 65 S HN 0.130 nan 8.310 nan 0.000 0.517 66 R N -0.914 119.471 120.500 -0.191 0.000 2.287 66 R HA 0.432 4.771 4.340 -0.001 0.000 0.197 66 R C -0.820 174.997 176.300 -0.805 0.000 0.900 66 R CA 0.210 56.024 56.100 -0.477 0.000 1.052 66 R CB 0.382 30.357 30.300 -0.541 0.000 1.117 66 R HN 0.359 nan 8.270 nan 0.000 0.568 67 F N 0.170 120.022 119.950 -0.163 0.000 2.551 67 F HA 0.394 4.920 4.527 -0.001 0.000 0.316 67 F C -0.248 175.367 175.800 -0.308 0.000 1.089 67 F CA -1.286 56.564 58.000 -0.250 0.000 0.915 67 F CB 1.847 40.740 39.000 -0.177 0.000 1.186 67 F HN -0.254 nan 8.300 nan 0.000 0.456 68 D N 0.859 121.039 120.400 -0.365 0.000 2.450 68 D HA 0.232 4.872 4.640 -0.001 0.000 0.238 68 D C -1.110 175.060 176.300 -0.217 0.000 1.020 68 D CA -0.889 52.904 54.000 -0.345 0.000 1.010 68 D CB 1.890 42.437 40.800 -0.423 0.000 1.342 68 D HN 0.476 nan 8.370 nan 0.000 0.530 69 K N 1.511 121.863 120.400 -0.080 0.000 2.447 69 K HA 0.077 4.396 4.320 -0.001 0.000 0.281 69 K C -0.460 176.268 176.600 0.213 0.000 1.031 69 K CA -0.127 56.151 56.287 -0.016 0.000 1.019 69 K CB 0.181 32.573 32.500 -0.180 0.000 0.918 69 K HN 0.316 nan 8.250 nan 0.000 0.476 70 N N 4.095 122.919 118.700 0.206 0.000 2.443 70 N HA 0.209 4.948 4.740 -0.001 0.000 0.295 70 N C -1.174 174.249 175.510 -0.146 0.000 1.076 70 N CA -0.635 52.573 53.050 0.263 0.000 0.919 70 N CB 0.840 39.534 38.487 0.345 0.000 1.176 70 N HN 0.507 nan 8.380 nan 0.000 0.487 71 L N 2.783 123.725 121.223 -0.469 0.000 2.312 71 L HA 0.279 4.618 4.340 -0.001 0.000 0.287 71 L C 0.551 177.282 176.870 -0.232 0.000 1.091 71 L CA -0.645 53.904 54.840 -0.485 0.000 0.846 71 L CB 0.103 41.668 42.059 -0.824 0.000 1.219 71 L HN 0.648 nan 8.230 nan 0.000 0.439 72 S N 1.231 116.826 115.700 -0.175 0.000 2.608 72 S HA 0.033 4.502 4.470 -0.001 0.000 0.261 72 S C 0.840 175.317 174.600 -0.204 0.000 1.314 72 S CA -0.584 57.528 58.200 -0.145 0.000 0.992 72 S CB 1.342 64.467 63.200 -0.125 0.000 0.935 72 S HN 0.584 nan 8.310 nan 0.000 0.564 73 Q N 1.120 120.794 119.800 -0.210 0.000 2.152 73 Q HA -0.098 4.241 4.340 -0.001 0.000 0.206 73 Q C 2.230 177.978 176.000 -0.420 0.000 0.985 73 Q CA 2.156 57.727 55.803 -0.386 0.000 0.863 73 Q CB -1.191 27.388 28.738 -0.265 0.000 0.904 73 Q HN 0.898 nan 8.270 nan 0.000 0.422 74 A N 0.184 122.916 122.820 -0.148 0.000 1.852 74 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 74 A C 2.087 179.609 177.584 -0.104 0.000 1.215 74 A CA 1.875 53.893 52.037 -0.031 0.000 0.641 74 A CB -1.145 17.839 19.000 -0.027 0.000 0.838 74 A HN 0.455 nan 8.150 nan 0.000 0.450 75 L N -1.052 120.075 121.223 -0.160 0.000 2.042 75 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 75 L C 2.642 179.360 176.870 -0.254 0.000 1.076 75 L CA 1.934 56.653 54.840 -0.202 0.000 0.749 75 L CB -0.528 41.434 42.059 -0.162 0.000 0.893 75 L HN 0.424 nan 8.230 nan 0.000 0.432 76 K N -0.568 119.649 120.400 -0.304 0.000 2.160 76 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 76 K C 1.953 178.394 176.600 -0.266 0.000 1.047 76 K CA 1.504 57.595 56.287 -0.327 0.000 0.930 76 K CB -0.167 32.085 32.500 -0.413 0.000 0.720 76 K HN 0.095 nan 8.250 nan 0.000 0.450 77 F N 0.185 120.055 119.950 -0.134 0.000 2.163 77 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 77 F C 2.225 177.932 175.800 -0.156 0.000 1.094 77 F CA 0.600 58.537 58.000 -0.106 0.000 1.290 77 F CB -0.906 38.032 39.000 -0.103 0.000 1.017 77 F HN -0.249 nan 8.300 nan 0.000 0.483 78 V N 0.124 119.939 119.914 -0.166 0.000 2.392 78 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 78 V C 2.447 178.105 176.094 -0.727 0.000 1.059 78 V CA 1.886 63.759 62.300 -0.712 0.000 1.051 78 V CB -0.869 30.434 31.823 -0.866 0.000 0.658 78 V HN 0.235 nan 8.190 nan 0.000 0.455 79 R N 0.171 120.465 120.500 -0.343 0.000 2.185 79 R HA -0.233 4.106 4.340 -0.001 0.000 0.247 79 R C 1.933 178.137 176.300 -0.160 0.000 1.159 79 R CA 1.809 57.778 56.100 -0.219 0.000 0.988 79 R CB -0.396 29.807 30.300 -0.162 0.000 0.871 79 R HN 0.567 nan 8.270 nan 0.000 0.458 80 D N -0.679 119.682 120.400 -0.065 0.000 2.221 80 D HA -0.179 4.461 4.640 -0.001 0.000 0.204 80 D C 1.164 177.587 176.300 0.205 0.000 0.982 80 D CA 1.426 55.517 54.000 0.152 0.000 0.857 80 D CB 0.047 41.131 40.800 0.472 0.000 0.934 80 D HN 0.494 nan 8.370 nan 0.000 0.475 81 F N -4.092 115.963 119.950 0.175 0.000 2.880 81 F HA 0.322 4.848 4.527 -0.001 0.000 0.346 81 F C 1.391 177.412 175.800 0.367 0.000 1.054 81 F CA -0.557 57.576 58.000 0.222 0.000 1.151 81 F CB -0.153 38.900 39.000 0.089 0.000 1.066 81 F HN -0.292 nan 8.300 nan 0.000 0.566 82 F N 1.987 121.777 119.950 -0.267 0.000 2.473 82 F HA 0.498 5.024 4.527 -0.001 0.000 0.294 82 F C 2.064 177.662 175.800 -0.336 0.000 1.103 82 F CA 0.480 58.388 58.000 -0.154 0.000 1.442 82 F CB -0.355 38.480 39.000 -0.276 0.000 1.097 82 F HN 0.253 nan 8.300 nan 0.000 0.547 83 G N 0.979 109.446 108.800 -0.555 0.000 2.596 83 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.295 83 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.295 83 G C 0.100 174.671 174.900 -0.548 0.000 1.240 83 G CA 0.463 44.787 45.100 -1.293 0.000 0.985 83 G HN 0.358 nan 8.290 nan 0.000 0.555 84 D N 1.312 121.463 120.400 -0.415 0.000 2.738 84 D HA 0.464 5.103 4.640 -0.001 0.000 0.246 84 D C 1.097 177.451 176.300 0.091 0.000 1.270 84 D CA 0.758 54.726 54.000 -0.053 0.000 0.833 84 D CB -0.379 40.450 40.800 0.047 0.000 1.040 84 D HN 0.840 nan 8.370 nan 0.000 0.487 85 G N 0.067 108.925 108.800 0.097 0.000 2.683 85 G HA2 0.179 4.139 3.960 -0.001 0.000 0.260 85 G HA3 0.179 4.139 3.960 -0.001 0.000 0.260 85 G C 1.114 176.156 174.900 0.237 0.000 1.238 85 G CA -0.680 44.538 45.100 0.196 0.000 0.934 85 G HN 0.255 nan 8.290 nan 0.000 0.534 86 L N -1.104 120.289 121.223 0.284 0.000 2.127 86 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 86 L C 2.515 179.562 176.870 0.295 0.000 1.089 86 L CA 1.001 56.046 54.840 0.341 0.000 0.757 86 L CB -0.307 41.940 42.059 0.312 0.000 0.899 86 L HN 0.502 nan 8.230 nan 0.000 0.434 87 F N 0.461 120.490 119.950 0.132 0.000 2.206 87 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 87 F C 2.390 178.195 175.800 0.009 0.000 1.090 87 F CA 1.693 59.753 58.000 0.099 0.000 1.323 87 F CB 0.044 39.187 39.000 0.239 0.000 1.028 87 F HN 0.077 nan 8.300 nan 0.000 0.492 88 T N -3.029 111.664 114.554 0.231 0.000 3.084 88 T HA 0.229 4.579 4.350 -0.001 0.000 0.270 88 T C 0.464 175.062 174.700 -0.171 0.000 1.008 88 T CA 0.135 62.234 62.100 -0.002 0.000 0.900 88 T CB -0.647 68.232 68.868 0.018 0.000 1.084 88 T HN 0.105 nan 8.240 nan 0.000 0.538 89 S N 0.289 115.947 115.700 -0.070 0.000 2.585 89 S HA 0.595 5.064 4.470 -0.001 0.000 0.277 89 S C -0.497 173.978 174.600 -0.210 0.000 1.241 89 S CA -1.117 57.041 58.200 -0.071 0.000 1.041 89 S CB 0.540 63.836 63.200 0.159 0.000 0.987 89 S HN 0.482 nan 8.310 nan 0.000 0.512 90 W N 1.237 122.428 121.300 -0.182 0.000 2.170 90 W HA 0.260 4.919 4.660 -0.001 0.000 0.336 90 W C 1.698 177.949 176.519 -0.446 0.000 1.283 90 W CA -0.351 56.762 57.345 -0.386 0.000 1.224 90 W CB 0.097 29.145 29.460 -0.687 0.000 1.132 90 W HN 0.774 nan 8.180 nan 0.000 0.571 91 T N 0.373 114.762 114.554 -0.274 0.000 2.778 91 T HA -0.306 4.043 4.350 -0.001 0.000 0.269 91 T C 1.566 176.254 174.700 -0.020 0.000 1.050 91 T CA 2.029 63.851 62.100 -0.463 0.000 1.137 91 T CB -0.471 68.129 68.868 -0.446 0.000 0.860 91 T HN 0.571 nan 8.240 nan 0.000 0.468 92 H N 1.248 120.411 119.070 0.155 0.000 2.372 92 H HA 0.182 4.738 4.556 -0.001 0.000 0.301 92 H C 0.657 176.105 175.328 0.199 0.000 1.065 92 H CA 0.242 56.383 56.048 0.155 0.000 1.364 92 H CB -0.655 29.154 29.762 0.077 0.000 1.406 92 H HN 0.376 nan 8.280 nan 0.000 0.521 93 E N 2.589 122.886 120.200 0.162 0.000 2.708 93 E HA -0.120 4.230 4.350 -0.001 0.000 0.260 93 E C 1.279 178.027 176.600 0.248 0.000 0.937 93 E CA 0.415 56.956 56.400 0.235 0.000 0.953 93 E CB 0.720 30.545 29.700 0.209 0.000 0.915 93 E HN 0.618 nan 8.360 nan 0.000 0.487 94 K N 3.388 123.908 120.400 0.201 0.000 2.281 94 K HA -0.224 4.096 4.320 -0.001 0.000 0.203 94 K C 0.785 177.478 176.600 0.154 0.000 1.046 94 K CA 1.827 58.213 56.287 0.166 0.000 0.938 94 K CB -0.046 32.530 32.500 0.126 0.000 0.737 94 K HN 0.358 nan 8.250 nan 0.000 0.458 95 N N -0.105 118.700 118.700 0.175 0.000 2.250 95 N HA -0.096 4.643 4.740 -0.001 0.000 0.181 95 N C 1.378 176.990 175.510 0.170 0.000 1.017 95 N CA 0.969 54.114 53.050 0.160 0.000 0.866 95 N CB -0.164 38.426 38.487 0.172 0.000 0.985 95 N HN 0.324 nan 8.380 nan 0.000 0.429 96 W N 2.581 123.937 121.300 0.093 0.000 2.332 96 W HA -0.186 4.473 4.660 -0.001 0.000 0.321 96 W C 2.345 178.935 176.519 0.118 0.000 1.219 96 W CA 1.522 58.919 57.345 0.086 0.000 1.277 96 W CB -0.316 29.165 29.460 0.034 0.000 1.161 96 W HN -0.151 nan 8.180 nan 0.000 0.476 97 K N 0.830 121.276 120.400 0.078 0.000 2.063 97 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 97 K C 2.133 178.630 176.600 -0.173 0.000 1.048 97 K CA 2.074 58.277 56.287 -0.140 0.000 0.928 97 K CB -0.461 32.138 32.500 0.164 0.000 0.713 97 K HN 0.124 nan 8.250 nan 0.000 0.442 98 K N -0.609 119.757 120.400 -0.056 0.000 1.973 98 K HA -0.059 4.260 4.320 -0.001 0.000 0.210 98 K C 2.034 178.596 176.600 -0.062 0.000 1.045 98 K CA 1.324 57.595 56.287 -0.027 0.000 0.937 98 K CB -0.372 32.145 32.500 0.028 0.000 0.721 98 K HN 0.208 nan 8.250 nan 0.000 0.438 99 A N 0.504 123.292 122.820 -0.053 0.000 1.908 99 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 99 A C 1.951 179.482 177.584 -0.088 0.000 1.181 99 A CA 2.184 54.203 52.037 -0.030 0.000 0.627 99 A CB -1.038 17.991 19.000 0.048 0.000 0.818 99 A HN 0.619 nan 8.150 nan 0.000 0.445 100 H N 0.551 119.401 119.070 -0.367 0.000 2.289 100 H HA -0.156 4.399 4.556 -0.001 0.000 0.296 100 H C 2.032 177.224 175.328 -0.227 0.000 1.091 100 H CA 2.354 58.147 56.048 -0.424 0.000 1.274 100 H CB -0.155 29.002 29.762 -1.008 0.000 1.364 100 H HN 0.431 nan 8.280 nan 0.000 0.490 101 N N 0.224 118.782 118.700 -0.237 0.000 2.069 101 N HA -0.135 4.604 4.740 -0.001 0.000 0.191 101 N C 2.203 177.624 175.510 -0.149 0.000 1.031 101 N CA 1.665 54.605 53.050 -0.183 0.000 0.852 101 N CB -0.289 38.156 38.487 -0.070 0.000 1.018 101 N HN 0.467 nan 8.380 nan 0.000 0.423 102 I N 0.449 120.960 120.570 -0.098 0.000 2.315 102 I HA -0.183 3.986 4.170 -0.001 0.000 0.248 102 I C 1.640 177.705 176.117 -0.086 0.000 1.117 102 I CA 0.914 62.185 61.300 -0.049 0.000 1.404 102 I CB -0.076 37.917 38.000 -0.012 0.000 1.071 102 I HN 0.038 nan 8.210 nan 0.000 0.419 103 L N -0.578 120.574 121.223 -0.119 0.000 2.477 103 L HA -0.014 4.325 4.340 -0.001 0.000 0.220 103 L C 2.239 179.050 176.870 -0.098 0.000 1.106 103 L CA -0.003 54.749 54.840 -0.147 0.000 0.851 103 L CB -0.146 41.870 42.059 -0.072 0.000 0.994 103 L HN 0.179 nan 8.230 nan 0.000 0.462 104 L N 1.451 122.599 121.223 -0.124 0.000 2.013 104 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 104 L C -0.476 176.373 176.870 -0.035 0.000 1.073 104 L CA 2.225 57.029 54.840 -0.060 0.000 0.753 104 L CB -1.200 40.691 42.059 -0.279 0.000 0.890 104 L HN 0.110 nan 8.230 nan 0.000 0.432 105 P HA -0.113 nan 4.420 nan 0.000 0.221 105 P C 1.442 178.550 177.300 -0.320 0.000 1.145 105 P CA 1.347 64.328 63.100 -0.200 0.000 0.795 105 P CB -0.070 31.505 31.700 -0.208 0.000 0.775 106 S N -1.850 113.533 115.700 -0.529 0.000 2.727 106 S HA 0.051 4.520 4.470 -0.001 0.000 0.226 106 S C 0.312 174.421 174.600 -0.819 0.000 0.963 106 S CA 0.598 58.386 58.200 -0.687 0.000 0.950 106 S CB -0.931 61.760 63.200 -0.848 0.000 0.779 106 S HN 0.151 nan 8.310 nan 0.000 0.532 107 F N 0.514 120.483 119.950 0.031 0.000 2.859 107 F HA 0.241 4.767 4.527 -0.001 0.000 0.324 107 F C 1.005 176.846 175.800 0.067 0.000 1.158 107 F CA -0.774 57.302 58.000 0.127 0.000 1.147 107 F CB -0.299 38.770 39.000 0.115 0.000 1.137 107 F HN 0.006 nan 8.300 nan 0.000 0.516 108 S N -0.261 115.492 115.700 0.088 0.000 2.608 108 S HA 0.120 4.589 4.470 -0.001 0.000 0.261 108 S C 1.269 175.881 174.600 0.021 0.000 1.314 108 S CA -0.548 57.674 58.200 0.038 0.000 0.992 108 S CB 0.979 64.161 63.200 -0.029 0.000 0.935 108 S HN 0.227 nan 8.310 nan 0.000 0.564 109 Q N 0.094 119.898 119.800 0.007 0.000 2.079 109 Q HA -0.152 4.187 4.340 -0.001 0.000 0.200 109 Q C 2.203 178.124 176.000 -0.131 0.000 0.974 109 Q CA 1.666 57.462 55.803 -0.012 0.000 0.840 109 Q CB -0.583 28.162 28.738 0.013 0.000 0.898 109 Q HN 0.889 nan 8.270 nan 0.000 0.430 110 Q N 0.868 120.585 119.800 -0.139 0.000 2.061 110 Q HA -0.124 4.216 4.340 -0.001 0.000 0.204 110 Q C 1.893 177.739 176.000 -0.257 0.000 0.984 110 Q CA 2.036 57.725 55.803 -0.189 0.000 0.846 110 Q CB -0.490 28.164 28.738 -0.140 0.000 0.902 110 Q HN 0.328 nan 8.270 nan 0.000 0.421 111 A N 0.102 122.761 122.820 -0.269 0.000 1.883 111 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 111 A C 2.069 179.280 177.584 -0.622 0.000 1.186 111 A CA 2.028 53.771 52.037 -0.490 0.000 0.624 111 A CB -0.631 18.131 19.000 -0.397 0.000 0.822 111 A HN 0.462 nan 8.150 nan 0.000 0.444 112 M N -0.571 118.908 119.600 -0.202 0.000 2.117 112 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 112 M C 1.997 178.249 176.300 -0.079 0.000 1.065 112 M CA 1.647 56.964 55.300 0.028 0.000 1.114 112 M CB -1.130 31.543 32.600 0.121 0.000 1.361 112 M HN 0.415 nan 8.290 nan 0.000 0.408 113 K N -0.535 119.667 120.400 -0.331 0.000 2.211 113 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 113 K C 1.961 178.428 176.600 -0.222 0.000 1.047 113 K CA 1.239 57.222 56.287 -0.505 0.000 0.935 113 K CB -0.343 31.783 32.500 -0.622 0.000 0.728 113 K HN 0.479 nan 8.250 nan 0.000 0.452 114 G N -0.611 108.040 108.800 -0.249 0.000 2.430 114 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 114 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 114 G C 0.963 175.831 174.900 -0.052 0.000 1.146 114 G CA 0.275 45.260 45.100 -0.193 0.000 0.793 114 G HN 0.189 nan 8.290 nan 0.000 0.537 115 Y N 0.151 120.472 120.300 0.035 0.000 2.373 115 Y HA 0.003 4.552 4.550 -0.001 0.000 0.293 115 Y C 2.473 178.428 175.900 0.090 0.000 1.129 115 Y CA 0.222 58.357 58.100 0.059 0.000 1.226 115 Y CB -0.795 37.688 38.460 0.037 0.000 1.000 115 Y HN 0.336 nan 8.280 nan 0.000 0.549 116 H N 0.031 119.225 119.070 0.206 0.000 2.319 116 H HA -0.192 4.364 4.556 -0.001 0.000 0.297 116 H C 2.129 177.563 175.328 0.177 0.000 1.097 116 H CA 1.677 57.876 56.048 0.251 0.000 1.285 116 H CB -0.023 29.952 29.762 0.355 0.000 1.368 116 H HN 0.312 nan 8.280 nan 0.000 0.495 117 A N 0.538 123.490 122.820 0.220 0.000 2.015 117 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 117 A C 2.642 180.268 177.584 0.070 0.000 1.163 117 A CA 1.285 53.403 52.037 0.136 0.000 0.646 117 A CB -0.525 18.557 19.000 0.136 0.000 0.806 117 A HN 0.449 nan 8.150 nan 0.000 0.448 118 M N -1.606 118.051 119.600 0.095 0.000 2.349 118 M HA 0.042 4.522 4.480 -0.001 0.000 0.266 118 M C 2.234 178.573 176.300 0.065 0.000 1.076 118 M CA 1.010 56.367 55.300 0.094 0.000 1.126 118 M CB -0.242 32.445 32.600 0.144 0.000 1.392 118 M HN 0.399 nan 8.290 nan 0.000 0.440 119 M N -0.513 119.102 119.600 0.025 0.000 2.175 119 M HA -0.167 4.312 4.480 -0.001 0.000 0.264 119 M C 2.043 178.305 176.300 -0.064 0.000 1.063 119 M CA 1.202 56.486 55.300 -0.027 0.000 1.119 119 M CB -0.212 32.342 32.600 -0.078 0.000 1.377 119 M HN 0.093 nan 8.290 nan 0.000 0.415 120 V N 0.339 120.183 119.914 -0.115 0.000 2.407 120 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 120 V C 2.104 178.179 176.094 -0.032 0.000 1.055 120 V CA 1.899 64.146 62.300 -0.088 0.000 1.049 120 V CB -0.809 30.968 31.823 -0.076 0.000 0.662 120 V HN 0.524 nan 8.190 nan 0.000 0.455 121 D N 0.615 121.015 120.400 0.000 0.000 2.137 121 D HA -0.216 4.423 4.640 -0.001 0.000 0.189 121 D C 2.057 178.366 176.300 0.015 0.000 0.998 121 D CA 2.034 56.046 54.000 0.020 0.000 0.839 121 D CB -0.037 40.793 40.800 0.051 0.000 0.962 121 D HN 0.301 nan 8.370 nan 0.000 0.446 122 I N 1.334 121.933 120.570 0.048 0.000 2.252 122 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 122 I C 2.771 178.882 176.117 -0.011 0.000 1.102 122 I CA 0.930 62.282 61.300 0.087 0.000 1.385 122 I CB -1.769 36.331 38.000 0.167 0.000 1.064 122 I HN -0.001 nan 8.210 nan 0.000 0.414 123 A N 0.970 123.769 122.820 -0.034 0.000 1.908 123 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 123 A C 2.607 180.091 177.584 -0.166 0.000 1.181 123 A CA 2.048 54.032 52.037 -0.088 0.000 0.627 123 A CB -1.047 17.918 19.000 -0.058 0.000 0.818 123 A HN 0.249 nan 8.150 nan 0.000 0.445 124 V N -0.103 119.729 119.914 -0.137 0.000 2.295 124 V HA -0.332 3.788 4.120 -0.001 0.000 0.246 124 V C 2.654 178.592 176.094 -0.260 0.000 1.049 124 V CA 2.293 64.494 62.300 -0.165 0.000 1.024 124 V CB -0.899 30.863 31.823 -0.102 0.000 0.648 124 V HN 0.654 nan 8.190 nan 0.000 0.447 125 Q N -0.828 118.798 119.800 -0.290 0.000 2.152 125 Q HA -0.277 4.063 4.340 -0.001 0.000 0.206 125 Q C 2.257 177.729 176.000 -0.881 0.000 0.985 125 Q CA 2.066 57.583 55.803 -0.477 0.000 0.863 125 Q CB -0.329 28.181 28.738 -0.380 0.000 0.904 125 Q HN 0.582 nan 8.270 nan 0.000 0.422 126 L N -0.240 120.419 121.223 -0.940 0.000 2.027 126 L HA -0.124 4.216 4.340 -0.001 0.000 0.206 126 L C 2.111 178.446 176.870 -0.891 0.000 1.074 126 L CA 1.246 55.416 54.840 -1.116 0.000 0.745 126 L CB -0.300 41.309 42.059 -0.751 0.000 0.898 126 L HN -0.047 nan 8.230 nan 0.000 0.433 127 V N -0.317 119.291 119.914 -0.511 0.000 2.407 127 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 127 V C 2.570 178.603 176.094 -0.101 0.000 1.055 127 V CA 1.978 64.168 62.300 -0.184 0.000 1.049 127 V CB -0.611 31.144 31.823 -0.113 0.000 0.662 127 V HN 0.561 nan 8.190 nan 0.000 0.455 128 Q N -0.285 119.375 119.800 -0.234 0.000 2.084 128 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 128 Q C 2.411 178.326 176.000 -0.142 0.000 0.978 128 Q CA 1.865 57.568 55.803 -0.167 0.000 0.844 128 Q CB -0.239 28.382 28.738 -0.195 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.426 129 K N -0.140 120.089 120.400 -0.286 0.000 2.044 129 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 129 K C 1.591 178.240 176.600 0.083 0.000 1.049 129 K CA 1.599 57.787 56.287 -0.165 0.000 0.927 129 K CB -0.020 32.319 32.500 -0.268 0.000 0.713 129 K HN 0.267 nan 8.250 nan 0.000 0.443 130 W N 1.476 122.698 121.300 -0.130 0.000 2.518 130 W HA 0.018 4.678 4.660 -0.001 0.000 0.273 130 W C 1.846 178.394 176.519 0.049 0.000 1.247 130 W CA 0.117 57.367 57.345 -0.159 0.000 1.288 130 W CB -0.557 28.589 29.460 -0.523 0.000 1.107 130 W HN 0.162 nan 8.180 nan 0.000 0.586 131 E N 0.392 120.829 120.200 0.395 0.000 2.153 131 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 131 E C 1.672 178.351 176.600 0.133 0.000 0.988 131 E CA 1.079 57.644 56.400 0.275 0.000 0.811 131 E CB -0.273 29.500 29.700 0.122 0.000 0.746 131 E HN 0.358 nan 8.360 nan 0.000 0.466 132 R N 0.096 120.650 120.500 0.090 0.000 2.334 132 R HA 0.220 4.559 4.340 -0.001 0.000 0.220 132 R C 0.479 176.798 176.300 0.031 0.000 0.917 132 R CA -0.183 55.940 56.100 0.038 0.000 1.073 132 R CB 0.259 30.561 30.300 0.004 0.000 1.056 132 R HN 0.018 nan 8.270 nan 0.000 0.506 133 L N 1.874 123.125 121.223 0.046 0.000 2.371 133 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 133 L C 0.153 177.018 176.870 -0.008 0.000 1.124 133 L CA -0.471 54.372 54.840 0.004 0.000 0.816 133 L CB 0.572 42.614 42.059 -0.027 0.000 1.129 133 L HN 0.113 nan 8.230 nan 0.000 0.448 134 N N 1.629 120.316 118.700 -0.022 0.000 2.525 134 N HA 0.091 4.830 4.740 -0.001 0.000 0.271 134 N C 0.825 176.316 175.510 -0.033 0.000 1.194 134 N CA 0.163 53.201 53.050 -0.020 0.000 0.964 134 N CB 1.540 40.016 38.487 -0.018 0.000 1.126 134 N HN 0.745 nan 8.380 nan 0.000 0.452 135 A N 1.977 124.781 122.820 -0.026 0.000 1.958 135 A HA -0.271 4.048 4.320 -0.001 0.000 0.221 135 A C 1.473 179.031 177.584 -0.043 0.000 1.178 135 A CA 2.302 54.318 52.037 -0.035 0.000 0.642 135 A CB -0.777 18.209 19.000 -0.024 0.000 0.816 135 A HN 0.882 nan 8.150 nan 0.000 0.453 136 D N -0.790 119.593 120.400 -0.028 0.000 2.392 136 D HA -0.001 4.638 4.640 -0.001 0.000 0.228 136 D C 0.542 176.835 176.300 -0.012 0.000 1.003 136 D CA 0.744 54.734 54.000 -0.017 0.000 0.917 136 D CB -0.086 40.712 40.800 -0.004 0.000 0.890 136 D HN 0.651 nan 8.370 nan 0.000 0.532 137 E N -0.207 119.966 120.200 -0.045 0.000 2.249 137 E HA 0.318 4.668 4.350 -0.001 0.000 0.263 137 E C -0.170 176.364 176.600 -0.109 0.000 0.950 137 E CA -1.023 55.336 56.400 -0.068 0.000 0.827 137 E CB 1.190 30.823 29.700 -0.113 0.000 1.220 137 E HN 0.390 nan 8.360 nan 0.000 0.411 138 H N -0.672 118.286 119.070 -0.186 0.000 2.949 138 H HA 0.538 5.094 4.556 -0.001 0.000 0.356 138 H C -1.013 174.163 175.328 -0.253 0.000 1.212 138 H CA -1.026 54.859 56.048 -0.271 0.000 1.136 138 H CB 0.800 30.430 29.762 -0.221 0.000 1.869 138 H HN 0.331 nan 8.280 nan 0.000 0.556 139 I N 1.398 121.803 120.570 -0.274 0.000 2.359 139 I HA 0.131 4.300 4.170 -0.001 0.000 0.294 139 I C -0.106 175.893 176.117 -0.197 0.000 0.987 139 I CA -0.487 60.588 61.300 -0.375 0.000 1.225 139 I CB 1.581 39.091 38.000 -0.818 0.000 1.366 139 I HN 0.468 nan 8.210 nan 0.000 0.466 140 E N 5.221 125.349 120.200 -0.119 0.000 2.089 140 E HA 0.165 4.514 4.350 -0.001 0.000 0.284 140 E C 0.555 177.083 176.600 -0.119 0.000 1.023 140 E CA -0.365 55.973 56.400 -0.103 0.000 0.819 140 E CB 1.596 31.280 29.700 -0.028 0.000 1.076 140 E HN 0.422 nan 8.360 nan 0.000 0.396 141 V N 5.204 124.951 119.914 -0.278 0.000 2.229 141 V HA -0.180 3.939 4.120 -0.001 0.000 0.243 141 V C -0.953 175.131 176.094 -0.016 0.000 1.042 141 V CA 1.547 63.738 62.300 -0.181 0.000 1.000 141 V CB -1.246 30.322 31.823 -0.424 0.000 0.637 141 V HN 0.567 nan 8.190 nan 0.000 0.446 142 P HA -0.182 nan 4.420 nan 0.000 0.216 142 P C 1.510 178.817 177.300 0.012 0.000 1.157 142 P CA 1.594 64.686 63.100 -0.014 0.000 0.880 142 P CB -0.009 31.662 31.700 -0.049 0.000 0.791 143 E N -0.833 119.371 120.200 0.006 0.000 2.077 143 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 143 E C 1.774 178.393 176.600 0.031 0.000 0.989 143 E CA 1.257 57.666 56.400 0.014 0.000 0.800 143 E CB -0.946 28.759 29.700 0.009 0.000 0.746 143 E HN 0.260 nan 8.360 nan 0.000 0.452 144 D N -0.771 119.689 120.400 0.100 0.000 2.224 144 D HA -0.069 4.571 4.640 -0.001 0.000 0.205 144 D C 1.653 178.049 176.300 0.161 0.000 0.965 144 D CA 0.666 54.781 54.000 0.193 0.000 0.852 144 D CB 0.034 41.092 40.800 0.430 0.000 0.947 144 D HN 0.104 nan 8.370 nan 0.000 0.494 145 M N 0.171 119.854 119.600 0.138 0.000 2.099 145 M HA -0.067 4.413 4.480 -0.001 0.000 0.262 145 M C 2.193 178.552 176.300 0.099 0.000 1.067 145 M CA 1.072 56.448 55.300 0.126 0.000 1.124 145 M CB -1.381 31.288 32.600 0.114 0.000 1.353 145 M HN -0.092 nan 8.290 nan 0.000 0.410 146 T N 0.519 115.119 114.554 0.077 0.000 2.737 146 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 146 T C 2.033 176.730 174.700 -0.004 0.000 1.040 146 T CA 1.366 63.528 62.100 0.103 0.000 1.142 146 T CB -0.172 68.751 68.868 0.091 0.000 0.861 146 T HN 0.349 nan 8.240 nan 0.000 0.456 147 R N 0.074 120.496 120.500 -0.131 0.000 2.070 147 R HA -0.023 4.317 4.340 -0.001 0.000 0.233 147 R C 2.485 178.593 176.300 -0.321 0.000 1.137 147 R CA 1.321 57.172 56.100 -0.415 0.000 0.945 147 R CB -0.644 29.123 30.300 -0.887 0.000 0.845 147 R HN 0.303 nan 8.270 nan 0.000 0.430 148 L N 0.795 121.996 121.223 -0.037 0.000 1.989 148 L HA -0.208 4.132 4.340 -0.001 0.000 0.211 148 L C 2.471 179.419 176.870 0.131 0.000 1.071 148 L CA 2.399 57.346 54.840 0.179 0.000 0.749 148 L CB -0.673 41.516 42.059 0.216 0.000 0.890 148 L HN 0.327 nan 8.230 nan 0.000 0.431 149 T N -2.237 112.401 114.554 0.140 0.000 2.788 149 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 149 T C 1.858 176.661 174.700 0.172 0.000 1.044 149 T CA 1.484 63.709 62.100 0.208 0.000 1.139 149 T CB -0.763 68.259 68.868 0.257 0.000 0.867 149 T HN 0.318 nan 8.240 nan 0.000 0.454 150 L N 1.517 122.726 121.223 -0.023 0.000 2.072 150 L HA 0.080 4.419 4.340 -0.001 0.000 0.205 150 L C 1.854 178.605 176.870 -0.198 0.000 1.079 150 L CA 1.807 56.414 54.840 -0.388 0.000 0.752 150 L CB -0.607 40.940 42.059 -0.852 0.000 0.906 150 L HN 0.055 nan 8.230 nan 0.000 0.436 151 D N -1.280 119.097 120.400 -0.039 0.000 2.219 151 D HA -0.142 4.498 4.640 -0.001 0.000 0.205 151 D C 2.031 178.471 176.300 0.234 0.000 0.970 151 D CA 1.530 55.636 54.000 0.177 0.000 0.851 151 D CB -0.024 40.868 40.800 0.154 0.000 0.943 151 D HN 0.350 nan 8.370 nan 0.000 0.488 152 T N 0.280 114.961 114.554 0.212 0.000 2.812 152 T HA -0.078 4.271 4.350 -0.001 0.000 0.264 152 T C 1.893 176.791 174.700 0.330 0.000 1.042 152 T CA 0.311 62.563 62.100 0.253 0.000 1.140 152 T CB -0.141 68.876 68.868 0.247 0.000 0.870 152 T HN 0.072 nan 8.240 nan 0.000 0.445 153 I N 1.827 122.594 120.570 0.328 0.000 2.315 153 I HA 0.031 4.201 4.170 -0.001 0.000 0.248 153 I C 2.403 178.743 176.117 0.372 0.000 1.117 153 I CA 1.206 62.682 61.300 0.294 0.000 1.404 153 I CB -0.878 37.276 38.000 0.257 0.000 1.071 153 I HN 0.232 nan 8.210 nan 0.000 0.419 154 G N 0.302 109.399 108.800 0.495 0.000 2.402 154 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 154 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 154 G C 1.586 176.732 174.900 0.410 0.000 1.162 154 G CA 0.992 46.477 45.100 0.642 0.000 0.777 154 G HN 0.418 nan 8.290 nan 0.000 0.539 155 L N 0.507 121.907 121.223 0.295 0.000 2.023 155 L HA 0.068 4.407 4.340 -0.001 0.000 0.205 155 L C 2.796 179.767 176.870 0.170 0.000 1.073 155 L CA 1.521 56.480 54.840 0.198 0.000 0.745 155 L CB -0.752 41.409 42.059 0.170 0.000 0.900 155 L HN 0.260 nan 8.230 nan 0.000 0.435 156 C N -0.400 119.004 119.300 0.174 0.000 2.457 156 C HA 0.074 4.534 4.460 -0.001 0.000 0.278 156 C C 2.671 177.652 174.990 -0.015 0.000 1.309 156 C CA 0.504 59.609 59.018 0.147 0.000 1.735 156 C CB -1.740 26.064 27.740 0.107 0.000 1.992 156 C HN 0.728 nan 8.230 nan 0.000 0.493 157 G N -0.903 107.777 108.800 -0.200 0.000 2.411 157 G HA2 0.042 4.001 3.960 -0.001 0.000 0.213 157 G HA3 0.042 4.001 3.960 -0.001 0.000 0.213 157 G C 0.931 175.307 174.900 -0.874 0.000 1.166 157 G CA 0.617 45.284 45.100 -0.721 0.000 0.802 157 G HN 0.529 nan 8.290 nan 0.000 0.533 158 F N -0.695 119.285 119.950 0.051 0.000 2.838 158 F HA 0.372 4.898 4.527 -0.001 0.000 0.329 158 F C 0.907 176.740 175.800 0.054 0.000 1.116 158 F CA -1.015 57.001 58.000 0.027 0.000 1.155 158 F CB 0.063 39.055 39.000 -0.013 0.000 1.106 158 F HN -0.024 nan 8.300 nan 0.000 0.538 159 N N 1.358 120.161 118.700 0.171 0.000 2.701 159 N HA -0.314 4.425 4.740 -0.001 0.000 0.250 159 N C -0.949 174.651 175.510 0.150 0.000 1.046 159 N CA 0.553 53.683 53.050 0.133 0.000 0.733 159 N CB -1.279 37.259 38.487 0.085 0.000 0.973 159 N HN 0.493 nan 8.380 nan 0.000 0.541 160 Y N 0.308 120.621 120.300 0.022 0.000 2.409 160 Y HA 0.516 5.065 4.550 -0.002 0.000 0.339 160 Y C 0.261 176.078 175.900 -0.137 0.000 1.033 160 Y CA -0.888 57.140 58.100 -0.120 0.000 1.094 160 Y CB 0.995 39.291 38.460 -0.273 0.000 1.210 160 Y HN -0.025 nan 8.280 nan 0.000 0.456 161 R N 6.279 126.305 120.500 -0.790 0.000 2.275 161 R HA 0.201 4.540 4.340 -0.001 0.000 0.326 161 R C -0.170 175.734 176.300 -0.660 0.000 0.973 161 R CA -0.361 55.447 56.100 -0.487 0.000 0.854 161 R CB 0.415 30.552 30.300 -0.273 0.000 1.156 161 R HN 0.789 nan 8.270 nan 0.000 0.487 162 F N 1.246 121.048 119.950 -0.247 0.000 2.451 162 F HA -0.087 4.440 4.527 -0.001 0.000 0.299 162 F C 0.738 176.566 175.800 0.047 0.000 1.101 162 F CA 0.287 58.221 58.000 -0.109 0.000 1.436 162 F CB 0.002 38.853 39.000 -0.250 0.000 1.074 162 F HN 0.504 nan 8.300 nan 0.000 0.553 163 N N 0.426 119.238 118.700 0.187 0.000 2.688 163 N HA -0.206 4.533 4.740 -0.001 0.000 0.258 163 N C 1.049 176.755 175.510 0.326 0.000 1.016 163 N CA 0.803 54.018 53.050 0.276 0.000 0.747 163 N CB -1.165 37.387 38.487 0.108 0.000 0.895 163 N HN 0.189 nan 8.380 nan 0.000 0.543 164 S N -0.734 115.069 115.700 0.170 0.000 2.383 164 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 164 S C 1.309 175.838 174.600 -0.119 0.000 1.026 164 S CA 0.714 58.899 58.200 -0.025 0.000 0.981 164 S CB -0.084 62.943 63.200 -0.287 0.000 0.818 164 S HN 0.469 nan 8.310 nan 0.000 0.472 165 F N 0.009 119.993 119.950 0.058 0.000 2.771 165 F HA 0.100 4.626 4.527 -0.001 0.000 0.299 165 F C 0.845 176.509 175.800 -0.228 0.000 1.177 165 F CA 0.226 58.161 58.000 -0.108 0.000 1.450 165 F CB -0.562 38.311 39.000 -0.211 0.000 1.114 165 F HN 0.240 nan 8.300 nan 0.000 0.587 166 Y N -0.165 120.221 120.300 0.144 0.000 2.532 166 Y HA 0.308 4.857 4.550 -0.001 0.000 0.283 166 Y C 0.302 176.235 175.900 0.056 0.000 1.181 166 Y CA -0.313 57.842 58.100 0.091 0.000 1.256 166 Y CB -0.050 38.451 38.460 0.069 0.000 1.112 166 Y HN -0.196 nan 8.280 nan 0.000 0.521 167 R N 0.089 120.669 120.500 0.134 0.000 2.673 167 R HA 0.191 4.531 4.340 -0.001 0.000 0.281 167 R C -0.142 176.184 176.300 0.043 0.000 0.991 167 R CA -0.452 55.694 56.100 0.077 0.000 0.896 167 R CB 1.298 31.634 30.300 0.061 0.000 1.201 167 R HN 0.120 nan 8.270 nan 0.000 0.457 168 D N 0.559 120.978 120.400 0.031 0.000 2.355 168 D HA -0.029 4.610 4.640 -0.001 0.000 0.206 168 D C -0.004 176.303 176.300 0.011 0.000 1.010 168 D CA 0.312 54.324 54.000 0.020 0.000 0.875 168 D CB 0.514 41.323 40.800 0.015 0.000 0.966 168 D HN 0.199 nan 8.370 nan 0.000 0.512 169 Q N 1.225 121.031 119.800 0.009 0.000 2.260 169 Q HA 0.405 4.745 4.340 -0.001 0.000 0.238 169 Q C -2.390 173.615 176.000 0.008 0.000 0.948 169 Q CA -1.730 54.076 55.803 0.005 0.000 0.895 169 Q CB 1.092 29.831 28.738 0.000 0.000 1.218 169 Q HN -0.007 nan 8.270 nan 0.000 0.470 170 P HA -0.059 nan 4.420 nan 0.000 0.268 170 P C -0.804 176.531 177.300 0.058 0.000 1.208 170 P CA -0.025 63.092 63.100 0.027 0.000 0.777 170 P CB 0.366 32.081 31.700 0.024 0.000 0.875 171 H N 4.178 123.248 119.070 -0.001 0.000 3.034 171 H HA -0.016 4.539 4.556 -0.001 0.000 0.324 171 H C -1.415 173.957 175.328 0.073 0.000 1.015 171 H CA -0.948 55.130 56.048 0.049 0.000 1.429 171 H CB 0.364 30.158 29.762 0.054 0.000 1.429 171 H HN 0.249 nan 8.280 nan 0.000 0.585 172 P HA -0.209 nan 4.420 nan 0.000 0.217 172 P C 1.418 178.846 177.300 0.214 0.000 1.148 172 P CA 1.119 64.248 63.100 0.049 0.000 0.834 172 P CB -0.169 31.504 31.700 -0.045 0.000 0.783 173 F N 0.163 120.334 119.950 0.368 0.000 2.069 173 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 173 F C 2.036 177.863 175.800 0.046 0.000 1.113 173 F CA 1.478 59.593 58.000 0.192 0.000 1.214 173 F CB -0.704 38.391 39.000 0.158 0.000 0.978 173 F HN -0.240 nan 8.300 nan 0.000 0.474 174 I N 0.039 120.693 120.570 0.140 0.000 2.163 174 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 174 I C 2.429 178.518 176.117 -0.047 0.000 1.085 174 I CA 1.863 63.170 61.300 0.012 0.000 1.347 174 I CB -1.953 36.083 38.000 0.059 0.000 1.044 174 I HN 0.171 nan 8.210 nan 0.000 0.408 175 T N 0.504 115.050 114.554 -0.014 0.000 2.720 175 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 175 T C 2.232 176.880 174.700 -0.086 0.000 1.037 175 T CA 1.903 63.981 62.100 -0.036 0.000 1.144 175 T CB -0.080 68.780 68.868 -0.014 0.000 0.864 175 T HN 0.266 nan 8.240 nan 0.000 0.444 176 S N 0.566 116.184 115.700 -0.136 0.000 2.345 176 S HA 0.029 4.498 4.470 -0.001 0.000 0.219 176 S C 2.023 176.437 174.600 -0.310 0.000 1.031 176 S CA 1.032 59.104 58.200 -0.212 0.000 0.984 176 S CB -0.376 62.678 63.200 -0.243 0.000 0.874 176 S HN 0.451 nan 8.310 nan 0.000 0.451 177 M N 1.356 120.706 119.600 -0.417 0.000 2.089 177 M HA -0.169 4.310 4.480 -0.001 0.000 0.257 177 M C 1.904 178.073 176.300 -0.220 0.000 1.071 177 M CA 1.789 56.842 55.300 -0.411 0.000 1.096 177 M CB -0.490 31.889 32.600 -0.370 0.000 1.330 177 M HN 0.192 nan 8.290 nan 0.000 0.403 178 V N 0.347 120.181 119.914 -0.134 0.000 2.332 178 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 178 V C 2.434 178.491 176.094 -0.062 0.000 1.055 178 V CA 1.979 64.237 62.300 -0.071 0.000 1.038 178 V CB -0.880 30.917 31.823 -0.043 0.000 0.651 178 V HN 0.506 nan 8.190 nan 0.000 0.450 179 R N -0.732 119.720 120.500 -0.080 0.000 2.189 179 R HA 0.005 4.344 4.340 -0.001 0.000 0.218 179 R C 2.268 178.561 176.300 -0.010 0.000 1.074 179 R CA 1.095 57.170 56.100 -0.042 0.000 0.991 179 R CB -0.236 30.039 30.300 -0.041 0.000 0.883 179 R HN 0.562 nan 8.270 nan 0.000 0.457 180 A N 0.964 123.726 122.820 -0.097 0.000 1.843 180 A HA -0.062 4.257 4.320 -0.001 0.000 0.213 180 A C 2.076 179.760 177.584 0.167 0.000 1.202 180 A CA 0.680 52.692 52.037 -0.042 0.000 0.607 180 A CB -0.488 18.129 19.000 -0.639 0.000 0.847 180 A HN 0.161 nan 8.150 nan 0.000 0.445 181 L N -0.202 121.068 121.223 0.078 0.000 2.079 181 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 181 L C 2.386 179.294 176.870 0.063 0.000 1.081 181 L CA 1.902 56.813 54.840 0.117 0.000 0.752 181 L CB -0.722 41.363 42.059 0.042 0.000 0.896 181 L HN 0.506 nan 8.230 nan 0.000 0.433 182 D N 0.119 120.536 120.400 0.029 0.000 2.117 182 D HA -0.262 4.377 4.640 -0.001 0.000 0.197 182 D C 2.052 178.349 176.300 -0.005 0.000 0.987 182 D CA 1.385 55.388 54.000 0.005 0.000 0.829 182 D CB 0.163 40.960 40.800 -0.004 0.000 0.961 182 D HN 0.304 nan 8.370 nan 0.000 0.460 183 E N 0.048 120.264 120.200 0.027 0.000 2.072 183 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 183 E C 1.923 178.408 176.600 -0.191 0.000 0.985 183 E CA 1.504 57.871 56.400 -0.055 0.000 0.801 183 E CB -0.609 29.110 29.700 0.031 0.000 0.750 183 E HN 0.264 nan 8.360 nan 0.000 0.452 184 A N 0.945 123.720 122.820 -0.074 0.000 1.908 184 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 184 A C 2.374 179.880 177.584 -0.130 0.000 1.181 184 A CA 1.919 53.876 52.037 -0.132 0.000 0.627 184 A CB -0.730 18.347 19.000 0.128 0.000 0.818 184 A HN 0.501 nan 8.150 nan 0.000 0.445 185 M N -0.579 118.989 119.600 -0.054 0.000 2.374 185 M HA -0.077 4.402 4.480 -0.001 0.000 0.264 185 M C 0.846 177.097 176.300 -0.082 0.000 1.067 185 M CA 1.181 56.459 55.300 -0.037 0.000 1.103 185 M CB -0.216 32.371 32.600 -0.020 0.000 1.402 185 M HN 0.363 nan 8.290 nan 0.000 0.444 186 N N 0.243 118.857 118.700 -0.142 0.000 2.412 186 N HA -0.004 4.735 4.740 -0.001 0.000 0.184 186 N C 0.907 176.249 175.510 -0.280 0.000 1.101 186 N CA 0.616 53.569 53.050 -0.162 0.000 0.881 186 N CB 0.158 38.569 38.487 -0.128 0.000 0.969 186 N HN 0.443 nan 8.380 nan 0.000 0.459 187 K N 0.125 120.272 120.400 -0.423 0.000 2.314 187 K HA 0.205 4.524 4.320 -0.001 0.000 0.198 187 K C 1.698 178.147 176.600 -0.252 0.000 1.045 187 K CA 0.222 56.152 56.287 -0.596 0.000 0.988 187 K CB 0.340 32.013 32.500 -1.378 0.000 0.783 187 K HN 0.045 nan 8.250 nan 0.000 0.484 188 L N 0.844 122.028 121.223 -0.065 0.000 2.179 188 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 188 L C 1.981 178.888 176.870 0.061 0.000 1.096 188 L CA 1.160 56.069 54.840 0.116 0.000 0.779 188 L CB -0.175 41.962 42.059 0.130 0.000 0.922 188 L HN 0.142 nan 8.230 nan 0.000 0.443 189 Q N -0.311 119.487 119.800 -0.002 0.000 2.424 189 Q HA 0.015 4.354 4.340 -0.001 0.000 0.204 189 Q C 0.773 176.764 176.000 -0.015 0.000 0.933 189 Q CA -0.035 55.775 55.803 0.012 0.000 0.929 189 Q CB 0.238 28.976 28.738 0.000 0.000 1.037 189 Q HN 0.275 nan 8.270 nan 0.000 0.511 190 R N 0.758 121.205 120.500 -0.089 0.000 2.351 190 R HA 0.175 4.515 4.340 -0.001 0.000 0.318 190 R C 0.620 176.875 176.300 -0.075 0.000 1.055 190 R CA 0.057 56.062 56.100 -0.160 0.000 0.968 190 R CB 0.549 30.611 30.300 -0.397 0.000 0.974 190 R HN 0.141 nan 8.270 nan 0.000 0.439 191 A N 4.475 127.289 122.820 -0.011 0.000 1.840 191 A HA -0.056 4.263 4.320 -0.001 0.000 0.214 191 A C 0.739 178.340 177.584 0.027 0.000 1.198 191 A CA 0.978 53.029 52.037 0.024 0.000 0.608 191 A CB 0.000 19.029 19.000 0.049 0.000 0.839 191 A HN 0.789 nan 8.150 nan 0.000 0.443 192 N N 0.377 119.120 118.700 0.071 0.000 3.044 192 N HA 0.240 4.979 4.740 -0.001 0.000 0.254 192 N C -2.355 173.219 175.510 0.107 0.000 1.253 192 N CA -1.201 51.908 53.050 0.100 0.000 0.944 192 N CB 0.971 39.541 38.487 0.138 0.000 1.217 192 N HN 0.129 nan 8.380 nan 0.000 0.498 193 P HA -0.057 nan 4.420 nan 0.000 0.229 193 P C 0.252 177.561 177.300 0.016 0.000 1.150 193 P CA 1.090 64.095 63.100 -0.159 0.000 0.765 193 P CB 0.395 32.013 31.700 -0.137 0.000 0.783 194 D N -1.862 118.597 120.400 0.098 0.000 2.392 194 D HA -0.002 4.637 4.640 -0.001 0.000 0.206 194 D C 0.337 176.713 176.300 0.126 0.000 1.046 194 D CA 0.136 54.194 54.000 0.097 0.000 0.865 194 D CB -0.332 40.505 40.800 0.061 0.000 0.969 194 D HN 0.151 nan 8.370 nan 0.000 0.509 195 D N 1.775 122.280 120.400 0.176 0.000 2.583 195 D HA -0.059 4.580 4.640 -0.001 0.000 0.232 195 D C -1.532 174.792 176.300 0.040 0.000 1.128 195 D CA -0.954 53.101 54.000 0.092 0.000 0.859 195 D CB 1.382 42.218 40.800 0.061 0.000 1.169 195 D HN -0.119 nan 8.370 nan 0.000 0.481 196 P HA -0.183 nan 4.420 nan 0.000 0.219 196 P C 0.815 178.072 177.300 -0.071 0.000 1.144 196 P CA 1.486 64.575 63.100 -0.018 0.000 0.806 196 P CB 0.073 31.761 31.700 -0.021 0.000 0.771 197 A N -1.460 121.253 122.820 -0.178 0.000 1.978 197 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 197 A C 1.431 178.832 177.584 -0.306 0.000 1.170 197 A CA 1.436 53.289 52.037 -0.306 0.000 0.636 197 A CB -1.690 17.008 19.000 -0.504 0.000 0.810 197 A HN 0.202 nan 8.150 nan 0.000 0.448 198 Y N 0.334 120.619 120.300 -0.024 0.000 2.471 198 Y HA 0.077 4.626 4.550 -0.001 0.000 0.286 198 Y C 1.420 177.303 175.900 -0.029 0.000 1.188 198 Y CA -0.103 57.974 58.100 -0.037 0.000 1.286 198 Y CB -0.383 38.042 38.460 -0.058 0.000 1.072 198 Y HN 0.304 nan 8.280 nan 0.000 0.517 199 D N 0.297 120.745 120.400 0.080 0.000 2.097 199 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 199 D C 2.123 178.457 176.300 0.057 0.000 0.989 199 D CA 1.421 55.457 54.000 0.060 0.000 0.827 199 D CB 0.049 40.868 40.800 0.033 0.000 0.966 199 D HN 0.224 nan 8.370 nan 0.000 0.456 200 E N 0.965 121.189 120.200 0.041 0.000 2.051 200 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 200 E C 1.613 178.249 176.600 0.061 0.000 0.991 200 E CA 1.169 57.593 56.400 0.040 0.000 0.799 200 E CB -0.381 29.331 29.700 0.019 0.000 0.748 200 E HN 0.252 nan 8.360 nan 0.000 0.449 201 N N 0.413 119.158 118.700 0.076 0.000 2.091 201 N HA -0.246 4.493 4.740 -0.001 0.000 0.193 201 N C 1.806 177.368 175.510 0.087 0.000 1.021 201 N CA 1.642 54.740 53.050 0.080 0.000 0.862 201 N CB -0.263 38.285 38.487 0.102 0.000 1.018 201 N HN 0.173 nan 8.380 nan 0.000 0.429 202 K N 1.151 121.598 120.400 0.079 0.000 2.057 202 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 202 K C 2.272 178.967 176.600 0.159 0.000 1.050 202 K CA 0.648 56.994 56.287 0.099 0.000 0.935 202 K CB 0.108 32.650 32.500 0.070 0.000 0.715 202 K HN -0.034 nan 8.250 nan 0.000 0.439 203 R N 0.606 121.171 120.500 0.109 0.000 2.066 203 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 203 R C 2.108 178.465 176.300 0.094 0.000 1.131 203 R CA 1.382 57.536 56.100 0.091 0.000 0.955 203 R CB -0.260 30.076 30.300 0.059 0.000 0.851 203 R HN 0.311 nan 8.270 nan 0.000 0.432 204 Q N -0.301 119.556 119.800 0.095 0.000 2.096 204 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 204 Q C 1.916 177.984 176.000 0.113 0.000 0.982 204 Q CA 1.321 57.173 55.803 0.082 0.000 0.850 204 Q CB -0.473 28.310 28.738 0.074 0.000 0.901 204 Q HN 0.229 nan 8.270 nan 0.000 0.422 205 F N 1.831 121.776 119.950 -0.007 0.000 2.065 205 F HA -0.264 4.263 4.527 -0.001 0.000 0.298 205 F C 2.292 178.097 175.800 0.008 0.000 1.112 205 F CA 1.615 59.614 58.000 -0.003 0.000 1.212 205 F CB -0.153 38.859 39.000 0.020 0.000 0.975 205 F HN 0.111 nan 8.300 nan 0.000 0.476 206 Q N 0.145 120.002 119.800 0.096 0.000 2.119 206 Q HA -0.219 4.120 4.340 -0.001 0.000 0.201 206 Q C 2.256 178.231 176.000 -0.043 0.000 0.972 206 Q CA 1.671 57.477 55.803 0.006 0.000 0.847 206 Q CB -0.737 28.046 28.738 0.075 0.000 0.903 206 Q HN 0.624 nan 8.270 nan 0.000 0.433 207 E N 0.638 120.827 120.200 -0.019 0.000 2.051 207 E HA -0.192 4.157 4.350 -0.001 0.000 0.192 207 E C 1.254 177.806 176.600 -0.079 0.000 0.991 207 E CA 1.193 57.574 56.400 -0.032 0.000 0.799 207 E CB 0.194 29.887 29.700 -0.010 0.000 0.748 207 E HN 0.261 nan 8.360 nan 0.000 0.449 208 D N 0.355 120.680 120.400 -0.125 0.000 2.117 208 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 208 D C 2.109 178.242 176.300 -0.278 0.000 0.987 208 D CA 1.035 54.912 54.000 -0.205 0.000 0.829 208 D CB -0.190 40.464 40.800 -0.244 0.000 0.961 208 D HN 0.317 nan 8.370 nan 0.000 0.460 209 I N 0.831 121.207 120.570 -0.323 0.000 2.226 209 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 209 I C 2.371 178.420 176.117 -0.114 0.000 1.100 209 I CA 0.914 62.056 61.300 -0.262 0.000 1.374 209 I CB -0.152 37.704 38.000 -0.240 0.000 1.057 209 I HN -0.087 nan 8.210 nan 0.000 0.413 210 K N 1.286 121.638 120.400 -0.081 0.000 2.044 210 K HA -0.172 4.147 4.320 -0.001 0.000 0.210 210 K C 1.892 178.481 176.600 -0.019 0.000 1.049 210 K CA 1.785 58.052 56.287 -0.033 0.000 0.927 210 K CB -0.688 31.799 32.500 -0.021 0.000 0.713 210 K HN 0.111 nan 8.250 nan 0.000 0.443 211 V N 1.096 120.990 119.914 -0.034 0.000 2.343 211 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 211 V C 2.363 178.502 176.094 0.075 0.000 1.051 211 V CA 2.145 64.450 62.300 0.008 0.000 1.036 211 V CB -0.436 31.379 31.823 -0.015 0.000 0.654 211 V HN 0.394 nan 8.190 nan 0.000 0.451 212 M N -0.592 119.013 119.600 0.008 0.000 2.077 212 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 212 M C 2.181 178.605 176.300 0.205 0.000 1.070 212 M CA 1.845 57.240 55.300 0.158 0.000 1.125 212 M CB -1.023 31.529 32.600 -0.081 0.000 1.339 212 M HN 0.405 nan 8.290 nan 0.000 0.409 213 N N 0.800 119.547 118.700 0.078 0.000 2.060 213 N HA -0.204 4.535 4.740 -0.001 0.000 0.195 213 N C 1.233 176.748 175.510 0.008 0.000 1.028 213 N CA 1.890 54.960 53.050 0.034 0.000 0.861 213 N CB -0.368 38.125 38.487 0.010 0.000 1.029 213 N HN 0.305 nan 8.380 nan 0.000 0.428 214 D N 1.036 121.448 120.400 0.020 0.000 2.158 214 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 214 D C 1.992 178.276 176.300 -0.026 0.000 0.995 214 D CA 0.537 54.539 54.000 0.002 0.000 0.846 214 D CB -0.291 40.522 40.800 0.022 0.000 0.941 214 D HN 0.220 nan 8.370 nan 0.000 0.456 215 L N 0.043 121.265 121.223 -0.002 0.000 2.109 215 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 215 L C 2.203 178.896 176.870 -0.294 0.000 1.086 215 L CA 0.761 55.521 54.840 -0.133 0.000 0.760 215 L CB 0.000 42.002 42.059 -0.095 0.000 0.910 215 L HN -0.128 nan 8.230 nan 0.000 0.437 216 V N 0.028 119.821 119.914 -0.202 0.000 2.324 216 V HA -0.345 3.774 4.120 -0.001 0.000 0.250 216 V C 2.208 178.166 176.094 -0.227 0.000 1.060 216 V CA 2.076 64.230 62.300 -0.245 0.000 1.042 216 V CB -0.927 30.811 31.823 -0.142 0.000 0.650 216 V HN 0.502 nan 8.190 nan 0.000 0.450 217 D N 0.317 120.623 120.400 -0.157 0.000 2.106 217 D HA -0.204 4.436 4.640 -0.001 0.000 0.191 217 D C 2.209 178.416 176.300 -0.155 0.000 0.997 217 D CA 1.569 55.492 54.000 -0.127 0.000 0.834 217 D CB -0.271 40.480 40.800 -0.082 0.000 0.956 217 D HN 0.460 nan 8.370 nan 0.000 0.448 218 K N 0.317 120.603 120.400 -0.190 0.000 2.103 218 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 218 K C 2.385 178.811 176.600 -0.289 0.000 1.048 218 K CA 0.705 56.871 56.287 -0.200 0.000 0.930 218 K CB -0.118 32.264 32.500 -0.198 0.000 0.716 218 K HN 0.193 nan 8.250 nan 0.000 0.444 219 I N 0.819 121.101 120.570 -0.481 0.000 2.142 219 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 219 I C 2.256 178.254 176.117 -0.199 0.000 1.078 219 I CA 1.329 62.349 61.300 -0.466 0.000 1.343 219 I CB -0.280 37.353 38.000 -0.611 0.000 1.046 219 I HN 0.100 nan 8.210 nan 0.000 0.405 220 I N 0.764 121.231 120.570 -0.172 0.000 2.179 220 I HA -0.301 3.869 4.170 -0.001 0.000 0.242 220 I C 2.820 178.897 176.117 -0.067 0.000 1.088 220 I CA 1.431 62.674 61.300 -0.094 0.000 1.357 220 I CB -0.517 37.429 38.000 -0.091 0.000 1.051 220 I HN 0.193 nan 8.210 nan 0.000 0.409 221 A N 0.449 123.223 122.820 -0.076 0.000 1.883 221 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 221 A C 1.938 179.503 177.584 -0.031 0.000 1.186 221 A CA 2.492 54.500 52.037 -0.049 0.000 0.624 221 A CB -0.878 18.093 19.000 -0.050 0.000 0.822 221 A HN 0.375 nan 8.150 nan 0.000 0.444 222 D N -1.317 119.066 120.400 -0.028 0.000 2.123 222 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 222 D C 2.175 178.481 176.300 0.010 0.000 0.992 222 D CA 1.612 55.618 54.000 0.009 0.000 0.833 222 D CB -0.106 40.731 40.800 0.062 0.000 0.954 222 D HN 0.495 nan 8.370 nan 0.000 0.455 223 R N 0.832 121.335 120.500 0.004 0.000 2.066 223 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 223 R C 2.054 178.351 176.300 -0.005 0.000 1.131 223 R CA 1.352 57.456 56.100 0.007 0.000 0.955 223 R CB -0.054 30.253 30.300 0.012 0.000 0.851 223 R HN -0.009 nan 8.270 nan 0.000 0.432 224 K N 0.159 120.551 120.400 -0.013 0.000 2.173 224 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 224 K C 0.773 177.365 176.600 -0.013 0.000 1.046 224 K CA 1.234 57.511 56.287 -0.016 0.000 0.929 224 K CB -0.219 32.269 32.500 -0.021 0.000 0.720 224 K HN 0.311 nan 8.250 nan 0.000 0.453 225 A N 0.310 123.124 122.820 -0.010 0.000 2.311 225 A HA 0.055 4.375 4.320 -0.001 0.000 0.269 225 A C 1.094 178.673 177.584 -0.009 0.000 1.514 225 A CA 0.552 52.583 52.037 -0.009 0.000 0.827 225 A CB -0.275 18.721 19.000 -0.007 0.000 1.358 225 A HN 0.299 nan 8.150 nan 0.000 0.549 226 S N 0.155 115.850 115.700 -0.008 0.000 2.795 226 S HA 0.091 4.561 4.470 -0.001 0.000 0.236 226 S C 1.449 176.044 174.600 -0.007 0.000 0.973 226 S CA 0.390 58.585 58.200 -0.009 0.000 0.982 226 S CB -1.412 61.782 63.200 -0.009 0.000 0.786 226 S HN 1.046 nan 8.310 nan 0.000 0.538 227 G N 2.230 111.027 108.800 -0.004 0.000 1.874 227 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.654 227 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.654 227 G C -0.134 174.767 174.900 0.003 0.000 1.308 227 G CA 0.110 45.211 45.100 0.002 0.000 1.100 227 G HN 0.547 nan 8.290 nan 0.000 0.481 228 E N -0.347 119.859 120.200 0.009 0.000 2.561 228 E HA 0.324 4.673 4.350 -0.001 0.000 0.225 228 E C -0.067 176.536 176.600 0.004 0.000 1.035 228 E CA -0.295 56.113 56.400 0.013 0.000 0.904 228 E CB 1.124 30.844 29.700 0.033 0.000 1.291 228 E HN 0.302 nan 8.360 nan 0.000 0.444 229 Q N 1.697 121.494 119.800 -0.005 0.000 1.735 229 Q HA -0.127 4.212 4.340 -0.001 0.000 0.096 229 Q C -0.426 175.561 176.000 -0.022 0.000 0.614 229 Q CA 0.553 56.347 55.803 -0.015 0.000 1.143 229 Q CB -0.969 27.759 28.738 -0.016 0.000 1.286 229 Q HN 0.533 nan 8.270 nan 0.000 0.363 230 S N -0.390 115.299 115.700 -0.020 0.000 3.795 230 S HA -0.236 4.234 4.470 -0.001 0.000 0.639 230 S C -0.077 174.496 174.600 -0.046 0.000 2.014 230 S CA -0.056 58.122 58.200 -0.037 0.000 2.183 230 S CB -0.621 62.545 63.200 -0.057 0.000 0.328 230 S HN 0.744 nan 8.310 nan 0.000 1.794 231 D N 0.899 121.253 120.400 -0.076 0.000 2.760 231 D HA -0.099 4.540 4.640 -0.001 0.000 0.244 231 D C -0.513 175.775 176.300 -0.021 0.000 1.123 231 D CA 1.843 55.798 54.000 -0.074 0.000 0.719 231 D CB -1.141 39.614 40.800 -0.076 0.000 1.045 231 D HN 0.714 nan 8.370 nan 0.000 0.426 232 D N -1.922 118.486 120.400 0.014 0.000 2.846 232 D HA 0.342 4.981 4.640 -0.001 0.000 0.273 232 D C 1.161 177.503 176.300 0.069 0.000 1.145 232 D CA -0.797 53.238 54.000 0.058 0.000 1.091 232 D CB -0.455 40.378 40.800 0.054 0.000 1.364 232 D HN 0.007 nan 8.370 nan 0.000 0.613 233 L N -0.295 120.867 121.223 -0.102 0.000 2.017 233 L HA 0.039 4.379 4.340 -0.001 0.000 0.208 233 L C 2.006 178.737 176.870 -0.232 0.000 1.073 233 L CA 1.620 56.275 54.840 -0.309 0.000 0.745 233 L CB -1.259 40.410 42.059 -0.650 0.000 0.894 233 L HN 0.583 nan 8.230 nan 0.000 0.432 234 L N -0.854 120.215 121.223 -0.256 0.000 2.046 234 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 234 L C 2.296 179.160 176.870 -0.010 0.000 1.077 234 L CA 2.428 57.244 54.840 -0.040 0.000 0.747 234 L CB -1.150 40.981 42.059 0.122 0.000 0.896 234 L HN 0.379 nan 8.230 nan 0.000 0.432 235 T N -0.907 113.626 114.554 -0.035 0.000 2.570 235 T HA -0.315 4.034 4.350 -0.001 0.000 0.266 235 T C 1.715 176.342 174.700 -0.123 0.000 1.071 235 T CA 2.246 64.290 62.100 -0.095 0.000 1.172 235 T CB -0.727 68.040 68.868 -0.169 0.000 0.864 235 T HN 0.546 nan 8.240 nan 0.000 0.421 236 H N 0.587 119.596 119.070 -0.103 0.000 2.390 236 H HA -0.007 4.549 4.556 -0.001 0.000 0.298 236 H C 2.394 177.673 175.328 -0.083 0.000 1.106 236 H CA 1.583 57.570 56.048 -0.101 0.000 1.297 236 H CB -0.405 29.275 29.762 -0.136 0.000 1.375 236 H HN 0.274 nan 8.280 nan 0.000 0.509 237 M N -0.244 119.376 119.600 0.034 0.000 2.082 237 M HA -0.203 4.276 4.480 -0.001 0.000 0.258 237 M C 2.070 178.377 176.300 0.011 0.000 1.071 237 M CA 1.741 57.051 55.300 0.016 0.000 1.103 237 M CB -0.400 32.216 32.600 0.027 0.000 1.307 237 M HN 0.231 nan 8.290 nan 0.000 0.409 238 L N -0.561 120.661 121.223 -0.002 0.000 2.109 238 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 238 L C 1.766 178.622 176.870 -0.024 0.000 1.086 238 L CA 0.901 55.735 54.840 -0.011 0.000 0.760 238 L CB -0.539 41.511 42.059 -0.015 0.000 0.910 238 L HN 0.330 nan 8.230 nan 0.000 0.437 239 N N -0.520 118.152 118.700 -0.046 0.000 2.463 239 N HA 0.071 4.810 4.740 -0.001 0.000 0.183 239 N C 0.945 176.423 175.510 -0.053 0.000 1.064 239 N CA 0.479 53.494 53.050 -0.059 0.000 0.879 239 N CB -0.164 38.267 38.487 -0.093 0.000 1.148 239 N HN 0.128 nan 8.380 nan 0.000 0.451 240 G N 1.029 109.799 108.800 -0.049 0.000 2.321 240 G HA2 0.129 4.088 3.960 -0.001 0.000 0.237 240 G HA3 0.129 4.088 3.960 -0.001 0.000 0.237 240 G C -0.347 174.551 174.900 -0.003 0.000 1.282 240 G CA 0.083 45.173 45.100 -0.016 0.000 0.886 240 G HN 0.113 nan 8.290 nan 0.000 0.528 241 K N 1.343 121.742 120.400 -0.002 0.000 2.270 241 K HA 0.194 4.513 4.320 -0.001 0.000 0.255 241 K C -0.716 175.887 176.600 0.004 0.000 0.936 241 K CA -0.877 55.410 56.287 0.001 0.000 0.809 241 K CB 1.986 34.483 32.500 -0.004 0.000 1.131 241 K HN 0.499 nan 8.250 nan 0.000 0.427 242 D N 3.614 124.018 120.400 0.007 0.000 2.382 242 D HA 0.036 4.675 4.640 -0.001 0.000 0.259 242 D C -1.684 174.621 176.300 0.007 0.000 1.224 242 D CA -1.973 52.030 54.000 0.005 0.000 0.894 242 D CB 1.120 41.927 40.800 0.011 0.000 1.127 242 D HN 0.169 nan 8.370 nan 0.000 0.487 243 P HA -0.168 nan 4.420 nan 0.000 0.219 243 P C 0.462 177.771 177.300 0.015 0.000 1.145 243 P CA 1.341 64.445 63.100 0.008 0.000 0.813 243 P CB 0.379 32.083 31.700 0.005 0.000 0.771 244 E N -1.520 118.692 120.200 0.019 0.000 2.048 244 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 244 E C 1.946 178.562 176.600 0.026 0.000 0.956 244 E CA 1.403 57.819 56.400 0.027 0.000 0.846 244 E CB -0.736 28.986 29.700 0.037 0.000 0.827 244 E HN 0.208 nan 8.360 nan 0.000 0.466 245 T N -1.697 112.875 114.554 0.029 0.000 3.007 245 T HA 0.061 4.410 4.350 -0.001 0.000 0.270 245 T C 1.675 176.388 174.700 0.023 0.000 1.107 245 T CA 0.718 62.836 62.100 0.030 0.000 1.118 245 T CB -0.078 68.811 68.868 0.037 0.000 0.889 245 T HN 0.451 nan 8.240 nan 0.000 0.506 246 G N 1.444 110.255 108.800 0.018 0.000 2.212 246 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.266 246 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.266 246 G C -0.148 174.759 174.900 0.012 0.000 0.978 246 G CA 0.344 45.452 45.100 0.013 0.000 0.632 246 G HN 0.700 nan 8.290 nan 0.000 0.537 247 E N 1.619 121.829 120.200 0.017 0.000 2.319 247 E HA 0.518 4.867 4.350 -0.001 0.000 0.268 247 E C -2.126 174.484 176.600 0.016 0.000 1.050 247 E CA -1.726 54.685 56.400 0.019 0.000 0.878 247 E CB 1.533 31.249 29.700 0.027 0.000 1.066 247 E HN 0.312 nan 8.360 nan 0.000 0.406 248 P HA 0.212 nan 4.420 nan 0.000 0.301 248 P C -0.666 176.648 177.300 0.025 0.000 1.309 248 P CA -0.627 62.482 63.100 0.014 0.000 0.782 248 P CB 0.755 32.459 31.700 0.006 0.000 1.282 249 L N 0.497 121.736 121.223 0.027 0.000 2.371 249 L HA 0.243 4.582 4.340 -0.001 0.000 0.272 249 L C 1.008 177.900 176.870 0.037 0.000 1.124 249 L CA -0.400 54.465 54.840 0.041 0.000 0.816 249 L CB -0.200 41.889 42.059 0.049 0.000 1.129 249 L HN 0.466 nan 8.230 nan 0.000 0.448 250 D N 0.011 120.439 120.400 0.047 0.000 2.358 250 D HA 0.005 4.645 4.640 -0.001 0.000 0.244 250 D C 0.349 176.665 176.300 0.026 0.000 1.163 250 D CA -0.553 53.469 54.000 0.037 0.000 0.945 250 D CB 0.894 41.721 40.800 0.046 0.000 1.152 250 D HN 0.434 nan 8.370 nan 0.000 0.451 251 D N 0.046 120.451 120.400 0.008 0.000 2.144 251 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 251 D C 1.447 177.721 176.300 -0.043 0.000 0.984 251 D CA 0.996 54.987 54.000 -0.015 0.000 0.834 251 D CB -0.043 40.746 40.800 -0.019 0.000 0.955 251 D HN 0.686 nan 8.370 nan 0.000 0.465 252 E N 0.678 120.856 120.200 -0.036 0.000 2.110 252 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 252 E C 1.923 178.453 176.600 -0.117 0.000 0.988 252 E CA 0.494 56.834 56.400 -0.099 0.000 0.804 252 E CB 0.058 29.750 29.700 -0.013 0.000 0.745 252 E HN 0.203 nan 8.360 nan 0.000 0.458 253 N N 0.564 119.292 118.700 0.048 0.000 2.171 253 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 253 N C 2.121 177.699 175.510 0.114 0.000 1.021 253 N CA 0.801 53.950 53.050 0.165 0.000 0.854 253 N CB -0.041 38.547 38.487 0.168 0.000 0.994 253 N HN 0.168 nan 8.380 nan 0.000 0.426 254 I N 1.322 121.920 120.570 0.047 0.000 2.194 254 I HA -0.279 3.890 4.170 -0.001 0.000 0.246 254 I C 2.562 178.685 176.117 0.010 0.000 1.093 254 I CA 1.032 62.356 61.300 0.041 0.000 1.355 254 I CB -0.245 37.765 38.000 0.017 0.000 1.046 254 I HN 0.155 nan 8.210 nan 0.000 0.413 255 R N -0.162 120.286 120.500 -0.086 0.000 2.096 255 R HA -0.223 4.116 4.340 -0.001 0.000 0.240 255 R C 2.349 178.599 176.300 -0.082 0.000 1.139 255 R CA 1.819 57.827 56.100 -0.153 0.000 0.952 255 R CB -0.546 29.580 30.300 -0.290 0.000 0.854 255 R HN 0.324 nan 8.270 nan 0.000 0.436 256 Y N 0.420 120.748 120.300 0.047 0.000 2.293 256 Y HA -0.149 4.401 4.550 -0.001 0.000 0.291 256 Y C 2.403 178.320 175.900 0.028 0.000 1.137 256 Y CA 0.950 59.073 58.100 0.039 0.000 1.202 256 Y CB -0.358 38.141 38.460 0.065 0.000 0.990 256 Y HN 0.025 nan 8.280 nan 0.000 0.537 257 Q N -0.121 119.824 119.800 0.242 0.000 2.311 257 Q HA 0.010 4.349 4.340 -0.001 0.000 0.203 257 Q C 2.000 178.193 176.000 0.322 0.000 0.954 257 Q CA 0.934 56.913 55.803 0.294 0.000 0.885 257 Q CB -0.240 28.641 28.738 0.239 0.000 0.963 257 Q HN 0.520 nan 8.270 nan 0.000 0.471 258 I N -0.896 119.770 120.570 0.161 0.000 2.277 258 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 258 I C 1.794 177.924 176.117 0.022 0.000 1.094 258 I CA 0.743 62.064 61.300 0.035 0.000 1.393 258 I CB -0.180 37.705 38.000 -0.192 0.000 1.078 258 I HN 0.153 nan 8.210 nan 0.000 0.417 259 I N 0.560 121.150 120.570 0.033 0.000 2.163 259 I HA -0.303 3.866 4.170 -0.001 0.000 0.243 259 I C 2.588 178.619 176.117 -0.143 0.000 1.085 259 I CA 1.626 62.961 61.300 0.059 0.000 1.347 259 I CB -0.526 37.567 38.000 0.155 0.000 1.044 259 I HN 0.252 nan 8.210 nan 0.000 0.408 260 T N 0.746 115.070 114.554 -0.385 0.000 2.652 260 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 260 T C 1.639 176.183 174.700 -0.260 0.000 1.039 260 T CA 1.786 63.401 62.100 -0.808 0.000 1.153 260 T CB -0.411 68.170 68.868 -0.478 0.000 0.863 260 T HN 0.147 nan 8.240 nan 0.000 0.428 261 F N 0.717 120.676 119.950 0.015 0.000 2.259 261 F HA 0.149 4.675 4.527 -0.001 0.000 0.298 261 F C 2.114 178.039 175.800 0.209 0.000 1.088 261 F CA 0.488 58.586 58.000 0.163 0.000 1.358 261 F CB -0.488 38.675 39.000 0.272 0.000 1.040 261 F HN 0.080 nan 8.300 nan 0.000 0.505 262 L N -0.387 121.034 121.223 0.331 0.000 1.994 262 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 262 L C 2.317 179.402 176.870 0.358 0.000 1.071 262 L CA 1.500 56.497 54.840 0.262 0.000 0.745 262 L CB -0.641 41.481 42.059 0.105 0.000 0.892 262 L HN 0.117 nan 8.230 nan 0.000 0.431 263 I N -0.336 120.454 120.570 0.367 0.000 2.141 263 I HA -0.208 3.962 4.170 -0.001 0.000 0.236 263 I C 2.685 178.973 176.117 0.285 0.000 1.071 263 I CA 1.177 62.742 61.300 0.441 0.000 1.345 263 I CB -0.557 37.733 38.000 0.484 0.000 1.066 263 I HN 0.154 nan 8.210 nan 0.000 0.406 264 A N 0.744 123.681 122.820 0.194 0.000 2.121 264 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 264 A C 2.075 179.707 177.584 0.081 0.000 1.154 264 A CA 1.518 53.595 52.037 0.068 0.000 0.679 264 A CB -1.037 17.964 19.000 0.002 0.000 0.795 264 A HN 0.529 nan 8.150 nan 0.000 0.458 265 G N -1.743 107.136 108.800 0.132 0.000 3.233 265 G HA2 0.308 4.268 3.960 -0.001 0.000 0.227 265 G HA3 0.308 4.268 3.960 -0.001 0.000 0.227 265 G C 0.650 175.701 174.900 0.252 0.000 1.175 265 G CA 0.922 46.114 45.100 0.153 0.000 0.781 265 G HN 0.909 nan 8.290 nan 0.000 0.542 266 H N -2.864 116.284 119.070 0.131 0.000 2.612 266 H HA 0.160 4.716 4.556 -0.001 0.000 0.193 266 H C 1.740 177.133 175.328 0.108 0.000 0.875 266 H CA 0.765 56.888 56.048 0.125 0.000 0.923 266 H CB 0.006 29.814 29.762 0.076 0.000 1.170 266 H HN 0.076 nan 8.280 nan 0.000 0.459 267 E N 1.891 121.606 120.200 -0.808 0.000 2.033 267 E HA -0.166 4.183 4.350 -0.001 0.000 0.199 267 E C 2.064 178.552 176.600 -0.187 0.000 1.011 267 E CA 3.278 59.301 56.400 -0.629 0.000 0.815 267 E CB -0.622 28.837 29.700 -0.401 0.000 0.755 267 E HN 0.648 nan 8.360 nan 0.000 0.451 268 T N -2.706 111.812 114.554 -0.061 0.000 2.962 268 T HA -0.053 4.297 4.350 -0.001 0.000 0.270 268 T C 1.899 176.661 174.700 0.104 0.000 1.088 268 T CA 1.443 63.568 62.100 0.042 0.000 1.127 268 T CB -0.625 68.285 68.868 0.070 0.000 0.883 268 T HN 0.106 nan 8.240 nan 0.000 0.493 269 T N 1.781 116.408 114.554 0.120 0.000 2.896 269 T HA -0.022 4.328 4.350 -0.001 0.000 0.263 269 T C 2.286 177.077 174.700 0.151 0.000 1.050 269 T CA 1.154 63.361 62.100 0.178 0.000 1.140 269 T CB -0.476 68.532 68.868 0.232 0.000 0.877 269 T HN 0.523 nan 8.240 nan 0.000 0.457 270 S N 1.130 116.893 115.700 0.104 0.000 2.359 270 S HA -0.090 4.379 4.470 -0.001 0.000 0.224 270 S C 2.405 177.054 174.600 0.080 0.000 1.035 270 S CA 1.874 60.128 58.200 0.090 0.000 1.018 270 S CB -0.941 62.290 63.200 0.052 0.000 0.876 270 S HN 0.563 nan 8.310 nan 0.000 0.448 271 G N 1.494 110.341 108.800 0.078 0.000 2.418 271 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 271 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 271 G C 1.414 176.470 174.900 0.260 0.000 1.158 271 G CA 1.064 46.232 45.100 0.112 0.000 0.771 271 G HN 0.541 nan 8.290 nan 0.000 0.545 272 L N 0.581 121.964 121.223 0.268 0.000 2.017 272 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 272 L C 2.670 179.705 176.870 0.275 0.000 1.073 272 L CA 1.497 56.523 54.840 0.309 0.000 0.745 272 L CB -0.645 41.558 42.059 0.239 0.000 0.894 272 L HN 0.204 nan 8.230 nan 0.000 0.432 273 L N -0.799 120.546 121.223 0.203 0.000 2.042 273 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 273 L C 2.524 179.490 176.870 0.160 0.000 1.076 273 L CA 1.559 56.505 54.840 0.176 0.000 0.749 273 L CB -0.722 41.429 42.059 0.153 0.000 0.893 273 L HN 0.299 nan 8.230 nan 0.000 0.432 274 S N -0.656 115.108 115.700 0.106 0.000 2.368 274 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 274 S C 1.724 176.278 174.600 -0.077 0.000 1.030 274 S CA 1.294 59.509 58.200 0.025 0.000 0.999 274 S CB -0.292 62.830 63.200 -0.131 0.000 0.844 274 S HN 0.243 nan 8.310 nan 0.000 0.459 275 F N 1.647 121.619 119.950 0.037 0.000 2.259 275 F HA 0.120 4.646 4.527 -0.001 0.000 0.298 275 F C 2.410 178.283 175.800 0.122 0.000 1.088 275 F CA 0.453 58.447 58.000 -0.009 0.000 1.358 275 F CB -0.736 38.352 39.000 0.146 0.000 1.040 275 F HN 0.159 nan 8.300 nan 0.000 0.505 276 A N -0.221 122.799 122.820 0.333 0.000 1.873 276 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 276 A C 2.092 179.759 177.584 0.139 0.000 1.186 276 A CA 1.411 53.609 52.037 0.267 0.000 0.616 276 A CB -1.039 18.110 19.000 0.248 0.000 0.823 276 A HN 0.312 nan 8.150 nan 0.000 0.442 277 L N -1.580 119.714 121.223 0.119 0.000 2.141 277 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 277 L C 2.272 179.183 176.870 0.068 0.000 1.094 277 L CA 2.037 56.916 54.840 0.064 0.000 0.763 277 L CB -0.781 41.307 42.059 0.048 0.000 0.908 277 L HN 0.561 nan 8.230 nan 0.000 0.437 278 Y N -1.103 119.058 120.300 -0.233 0.000 2.145 278 Y HA -0.298 4.251 4.550 -0.001 0.000 0.286 278 Y C 2.006 177.646 175.900 -0.434 0.000 1.145 278 Y CA 1.923 59.617 58.100 -0.677 0.000 1.148 278 Y CB -0.360 37.456 38.460 -1.073 0.000 0.981 278 Y HN 0.166 nan 8.280 nan 0.000 0.507 279 F N -0.119 119.712 119.950 -0.199 0.000 2.367 279 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 279 F C 1.961 177.471 175.800 -0.483 0.000 1.094 279 F CA 0.953 58.627 58.000 -0.544 0.000 1.409 279 F CB -0.567 37.625 39.000 -1.347 0.000 1.064 279 F HN 0.062 nan 8.300 nan 0.000 0.528 280 L N -0.461 120.701 121.223 -0.101 0.000 2.109 280 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 280 L C 2.444 179.322 176.870 0.015 0.000 1.086 280 L CA 1.002 55.863 54.840 0.034 0.000 0.760 280 L CB -0.815 41.298 42.059 0.091 0.000 0.910 280 L HN 0.099 nan 8.230 nan 0.000 0.437 281 V N -3.584 116.295 119.914 -0.059 0.000 2.667 281 V HA -0.074 4.045 4.120 -0.001 0.000 0.252 281 V C 2.029 178.063 176.094 -0.099 0.000 1.065 281 V CA 1.112 63.391 62.300 -0.035 0.000 1.083 281 V CB -0.561 31.275 31.823 0.022 0.000 0.692 281 V HN 0.299 nan 8.190 nan 0.000 0.468 282 K N 1.176 121.447 120.400 -0.215 0.000 2.444 282 K HA 0.227 4.546 4.320 -0.001 0.000 0.193 282 K C 0.213 176.790 176.600 -0.037 0.000 1.024 282 K CA 0.201 56.387 56.287 -0.169 0.000 1.077 282 K CB -0.181 32.143 32.500 -0.292 0.000 0.833 282 K HN 0.581 nan 8.250 nan 0.000 0.517 283 N N 1.320 120.026 118.700 0.010 0.000 2.791 283 N HA 0.141 4.880 4.740 -0.001 0.000 0.265 283 N C -2.425 173.133 175.510 0.079 0.000 1.580 283 N CA -1.108 51.989 53.050 0.078 0.000 0.809 283 N CB 1.741 40.355 38.487 0.212 0.000 1.178 283 N HN -0.183 nan 8.380 nan 0.000 0.499 284 P HA -0.149 nan 4.420 nan 0.000 0.216 284 P C 0.940 178.319 177.300 0.130 0.000 1.150 284 P CA 1.477 64.596 63.100 0.031 0.000 0.843 284 P CB 0.190 31.859 31.700 -0.052 0.000 0.787 285 H N -1.656 117.484 119.070 0.118 0.000 2.423 285 H HA -0.060 4.496 4.556 -0.001 0.000 0.297 285 H C 1.754 177.167 175.328 0.143 0.000 1.075 285 H CA 0.428 56.541 56.048 0.109 0.000 1.342 285 H CB -0.257 29.560 29.762 0.092 0.000 1.395 285 H HN -0.052 nan 8.280 nan 0.000 0.530 286 V N 0.827 120.935 119.914 0.323 0.000 2.323 286 V HA -0.218 3.902 4.120 -0.001 0.000 0.244 286 V C 2.390 178.701 176.094 0.361 0.000 1.041 286 V CA 1.355 63.884 62.300 0.382 0.000 1.025 286 V CB -0.524 31.561 31.823 0.436 0.000 0.656 286 V HN 0.270 nan 8.190 nan 0.000 0.451 287 L N 0.261 121.655 121.223 0.285 0.000 2.013 287 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 287 L C 2.485 179.490 176.870 0.225 0.000 1.073 287 L CA 2.365 57.357 54.840 0.253 0.000 0.753 287 L CB -0.910 41.275 42.059 0.210 0.000 0.890 287 L HN 0.425 nan 8.230 nan 0.000 0.432 288 Q N -0.598 119.317 119.800 0.193 0.000 2.014 288 Q HA -0.292 4.047 4.340 -0.001 0.000 0.207 288 Q C 2.367 178.423 176.000 0.094 0.000 0.993 288 Q CA 2.179 58.066 55.803 0.141 0.000 0.850 288 Q CB -0.251 28.570 28.738 0.138 0.000 0.916 288 Q HN 0.422 nan 8.270 nan 0.000 0.417 289 K N -0.216 120.221 120.400 0.061 0.000 2.063 289 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 289 K C 1.867 178.419 176.600 -0.080 0.000 1.048 289 K CA 1.298 57.510 56.287 -0.125 0.000 0.928 289 K CB -0.262 32.017 32.500 -0.368 0.000 0.713 289 K HN 0.323 nan 8.250 nan 0.000 0.442 290 A N 0.661 123.598 122.820 0.195 0.000 1.898 290 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 290 A C 2.298 180.011 177.584 0.214 0.000 1.181 290 A CA 1.793 54.040 52.037 0.350 0.000 0.620 290 A CB -0.481 18.780 19.000 0.435 0.000 0.819 290 A HN 0.372 nan 8.150 nan 0.000 0.442 291 A N -0.619 122.310 122.820 0.182 0.000 1.968 291 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 291 A C 2.042 179.679 177.584 0.089 0.000 1.169 291 A CA 1.598 53.725 52.037 0.149 0.000 0.638 291 A CB -0.393 18.703 19.000 0.159 0.000 0.812 291 A HN 0.507 nan 8.150 nan 0.000 0.446 292 E N 0.377 120.613 120.200 0.061 0.000 2.051 292 E HA -0.248 4.102 4.350 -0.001 0.000 0.192 292 E C 1.936 178.550 176.600 0.024 0.000 0.991 292 E CA 1.677 58.092 56.400 0.024 0.000 0.799 292 E CB -0.252 29.443 29.700 -0.008 0.000 0.748 292 E HN 0.768 nan 8.360 nan 0.000 0.449 293 E N -0.133 120.089 120.200 0.037 0.000 2.051 293 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 293 E C 2.023 178.662 176.600 0.066 0.000 0.991 293 E CA 1.054 57.486 56.400 0.054 0.000 0.799 293 E CB -0.152 29.606 29.700 0.096 0.000 0.748 293 E HN 0.273 nan 8.360 nan 0.000 0.449 294 A N 1.297 124.169 122.820 0.088 0.000 1.892 294 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 294 A C 2.395 179.999 177.584 0.034 0.000 1.188 294 A CA 2.264 54.348 52.037 0.078 0.000 0.631 294 A CB -0.892 18.174 19.000 0.110 0.000 0.822 294 A HN 0.433 nan 8.150 nan 0.000 0.447 295 A N -0.829 122.003 122.820 0.021 0.000 1.968 295 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 295 A C 2.235 179.816 177.584 -0.006 0.000 1.169 295 A CA 1.600 53.631 52.037 -0.010 0.000 0.638 295 A CB -0.410 18.583 19.000 -0.011 0.000 0.812 295 A HN 0.580 nan 8.150 nan 0.000 0.446 296 R N -0.558 119.946 120.500 0.008 0.000 2.073 296 R HA -0.033 4.306 4.340 -0.001 0.000 0.229 296 R C 1.681 177.988 176.300 0.012 0.000 1.120 296 R CA 1.711 57.816 56.100 0.007 0.000 0.967 296 R CB -0.156 30.149 30.300 0.009 0.000 0.862 296 R HN 0.300 nan 8.270 nan 0.000 0.436 297 V N 1.150 121.076 119.914 0.020 0.000 2.374 297 V HA -0.007 4.113 4.120 -0.001 0.000 0.241 297 V C 1.261 177.369 176.094 0.024 0.000 1.034 297 V CA 0.688 63.003 62.300 0.025 0.000 1.037 297 V CB -0.135 31.709 31.823 0.035 0.000 0.682 297 V HN 0.206 nan 8.190 nan 0.000 0.463 298 L N 2.667 123.904 121.223 0.023 0.000 2.451 298 L HA 0.063 4.402 4.340 -0.001 0.000 0.272 298 L C 1.277 178.151 176.870 0.007 0.000 1.258 298 L CA -0.052 54.802 54.840 0.024 0.000 1.132 298 L CB 0.008 42.083 42.059 0.026 0.000 1.361 298 L HN 0.315 nan 8.230 nan 0.000 0.438 299 V N -2.861 117.062 119.914 0.015 0.000 2.992 299 V HA 0.106 4.225 4.120 -0.001 0.000 0.250 299 V C 0.839 176.942 176.094 0.014 0.000 1.090 299 V CA 0.296 62.600 62.300 0.007 0.000 1.101 299 V CB -0.185 31.644 31.823 0.010 0.000 0.743 299 V HN 0.446 nan 8.190 nan 0.000 0.468 300 D N 1.467 121.884 120.400 0.029 0.000 2.312 300 D HA 0.305 4.944 4.640 -0.001 0.000 0.248 300 D C -1.753 174.576 176.300 0.048 0.000 1.086 300 D CA -1.901 52.121 54.000 0.037 0.000 0.948 300 D CB 1.163 41.991 40.800 0.046 0.000 1.162 300 D HN 0.068 nan 8.370 nan 0.000 0.446 301 P HA -0.113 nan 4.420 nan 0.000 0.217 301 P C 0.296 177.646 177.300 0.084 0.000 1.148 301 P CA 1.049 64.188 63.100 0.065 0.000 0.828 301 P CB 0.234 31.961 31.700 0.045 0.000 0.783 302 V N -6.401 113.559 119.914 0.077 0.000 2.914 302 V HA 0.706 4.825 4.120 -0.001 0.000 0.314 302 V C -3.000 173.159 176.094 0.108 0.000 1.084 302 V CA -3.120 59.233 62.300 0.088 0.000 0.963 302 V CB 1.688 33.555 31.823 0.073 0.000 1.025 302 V HN -0.299 nan 8.190 nan 0.000 0.432 303 P HA 0.366 nan 4.420 nan 0.000 0.280 303 P C -0.223 177.243 177.300 0.278 0.000 1.244 303 P CA 0.030 63.225 63.100 0.159 0.000 0.784 303 P CB 1.056 32.840 31.700 0.139 0.000 0.913 304 S N 2.464 118.280 115.700 0.192 0.000 2.632 304 S HA 0.134 4.603 4.470 -0.001 0.000 0.267 304 S C 0.996 175.573 174.600 -0.039 0.000 1.276 304 S CA -0.280 57.997 58.200 0.128 0.000 0.998 304 S CB 0.193 63.432 63.200 0.064 0.000 0.953 304 S HN 0.480 nan 8.310 nan 0.000 0.547 305 Y N 2.360 122.264 120.300 -0.660 0.000 2.128 305 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 305 Y C 2.173 178.007 175.900 -0.109 0.000 1.154 305 Y CA 2.220 59.945 58.100 -0.624 0.000 1.149 305 Y CB -0.420 37.717 38.460 -0.539 0.000 0.976 305 Y HN 0.791 nan 8.280 nan 0.000 0.505 306 K N -0.073 120.382 120.400 0.091 0.000 2.057 306 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 306 K C 2.136 178.739 176.600 0.005 0.000 1.049 306 K CA 1.957 58.285 56.287 0.068 0.000 0.931 306 K CB -0.278 32.276 32.500 0.089 0.000 0.714 306 K HN 0.445 nan 8.250 nan 0.000 0.440 307 Q N 0.129 119.940 119.800 0.018 0.000 2.226 307 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 307 Q C 1.971 177.976 176.000 0.008 0.000 0.975 307 Q CA 0.935 56.752 55.803 0.024 0.000 0.866 307 Q CB 0.108 28.874 28.738 0.047 0.000 0.915 307 Q HN 0.108 nan 8.270 nan 0.000 0.440 308 V N 0.831 120.730 119.914 -0.024 0.000 2.379 308 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 308 V C 1.895 177.934 176.094 -0.092 0.000 1.044 308 V CA 1.396 63.650 62.300 -0.075 0.000 1.036 308 V CB -0.238 31.485 31.823 -0.167 0.000 0.664 308 V HN 0.225 nan 8.190 nan 0.000 0.453 309 K N -0.059 120.271 120.400 -0.117 0.000 2.515 309 K HA -0.111 4.208 4.320 -0.001 0.000 0.196 309 K C 1.913 178.506 176.600 -0.011 0.000 1.038 309 K CA 0.827 57.074 56.287 -0.068 0.000 0.967 309 K CB -0.093 32.352 32.500 -0.092 0.000 0.780 309 K HN 0.552 nan 8.250 nan 0.000 0.483 310 Q N -0.000 119.799 119.800 -0.002 0.000 2.398 310 Q HA 0.117 4.456 4.340 -0.001 0.000 0.204 310 Q C 0.303 176.328 176.000 0.041 0.000 0.932 310 Q CA 0.093 55.911 55.803 0.024 0.000 0.916 310 Q CB 0.321 29.075 28.738 0.026 0.000 1.024 310 Q HN 0.206 nan 8.270 nan 0.000 0.504 311 L N 2.090 123.336 121.223 0.039 0.000 2.384 311 L HA 0.084 4.423 4.340 -0.001 0.000 0.258 311 L C 1.455 178.374 176.870 0.082 0.000 1.266 311 L CA -0.048 54.833 54.840 0.068 0.000 1.162 311 L CB -0.066 42.031 42.059 0.062 0.000 1.375 311 L HN 0.111 nan 8.230 nan 0.000 0.420 312 K N 1.361 121.820 120.400 0.100 0.000 2.057 312 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 312 K C 1.762 178.442 176.600 0.133 0.000 1.049 312 K CA 1.659 58.009 56.287 0.105 0.000 0.931 312 K CB 0.034 32.601 32.500 0.111 0.000 0.714 312 K HN 0.461 nan 8.250 nan 0.000 0.440 313 Y N 0.985 121.316 120.300 0.051 0.000 2.337 313 Y HA -0.092 4.457 4.550 -0.001 0.000 0.293 313 Y C 1.821 177.765 175.900 0.074 0.000 1.123 313 Y CA 0.733 58.869 58.100 0.061 0.000 1.201 313 Y CB 0.188 38.687 38.460 0.064 0.000 1.011 313 Y HN -0.168 nan 8.280 nan 0.000 0.545 314 V N -0.281 119.718 119.914 0.142 0.000 2.407 314 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 314 V C 2.569 178.673 176.094 0.017 0.000 1.055 314 V CA 1.844 64.197 62.300 0.087 0.000 1.049 314 V CB -1.550 30.343 31.823 0.117 0.000 0.662 314 V HN 0.580 nan 8.190 nan 0.000 0.455 315 G N -0.443 108.364 108.800 0.012 0.000 2.418 315 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 315 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 315 G C 1.628 176.471 174.900 -0.095 0.000 1.158 315 G CA 1.145 46.239 45.100 -0.009 0.000 0.771 315 G HN 0.441 nan 8.290 nan 0.000 0.545 316 M N -0.024 119.483 119.600 -0.155 0.000 2.132 316 M HA -0.028 4.452 4.480 -0.001 0.000 0.263 316 M C 2.674 178.769 176.300 -0.342 0.000 1.065 316 M CA 0.780 55.922 55.300 -0.264 0.000 1.122 316 M CB -0.298 32.153 32.600 -0.249 0.000 1.365 316 M HN 0.086 nan 8.290 nan 0.000 0.411 317 V N 0.803 120.535 119.914 -0.303 0.000 2.324 317 V HA -0.291 3.828 4.120 -0.001 0.000 0.250 317 V C 2.260 178.409 176.094 0.091 0.000 1.060 317 V CA 1.842 64.100 62.300 -0.070 0.000 1.042 317 V CB -0.740 31.122 31.823 0.065 0.000 0.650 317 V HN 0.460 nan 8.190 nan 0.000 0.450 318 L N -0.059 121.184 121.223 0.033 0.000 2.027 318 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 318 L C 2.489 179.371 176.870 0.020 0.000 1.074 318 L CA 1.535 56.431 54.840 0.093 0.000 0.745 318 L CB -0.799 41.323 42.059 0.106 0.000 0.898 318 L HN 0.351 nan 8.230 nan 0.000 0.433 319 N N -0.023 118.556 118.700 -0.202 0.000 2.120 319 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 319 N C 1.859 177.059 175.510 -0.517 0.000 1.024 319 N CA 1.295 54.090 53.050 -0.424 0.000 0.852 319 N CB -0.169 37.595 38.487 -1.205 0.000 1.003 319 N HN 0.297 nan 8.380 nan 0.000 0.424 320 E N 0.978 120.848 120.200 -0.550 0.000 2.150 320 E HA 0.024 4.373 4.350 -0.001 0.000 0.193 320 E C 1.723 178.312 176.600 -0.019 0.000 0.985 320 E CA 1.027 57.227 56.400 -0.332 0.000 0.814 320 E CB -0.211 29.088 29.700 -0.668 0.000 0.752 320 E HN 0.318 nan 8.360 nan 0.000 0.466 321 A N 0.197 123.177 122.820 0.266 0.000 1.930 321 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 321 A C 2.185 179.911 177.584 0.237 0.000 1.175 321 A CA 1.083 53.390 52.037 0.450 0.000 0.627 321 A CB -0.556 18.757 19.000 0.523 0.000 0.815 321 A HN 0.332 nan 8.150 nan 0.000 0.443 322 L N -1.094 120.224 121.223 0.159 0.000 2.201 322 L HA -0.102 4.237 4.340 -0.001 0.000 0.212 322 L C 2.718 179.677 176.870 0.147 0.000 1.105 322 L CA 1.214 56.111 54.840 0.094 0.000 0.775 322 L CB -0.386 41.694 42.059 0.035 0.000 0.913 322 L HN 0.454 nan 8.230 nan 0.000 0.440 323 R N 0.614 121.226 120.500 0.187 0.000 2.066 323 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 323 R C 2.291 178.577 176.300 -0.024 0.000 1.131 323 R CA 1.417 57.601 56.100 0.140 0.000 0.955 323 R CB -0.146 30.063 30.300 -0.153 0.000 0.851 323 R HN 0.279 nan 8.270 nan 0.000 0.432 324 L N -1.185 119.912 121.223 -0.209 0.000 2.109 324 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 324 L C 0.274 176.589 176.870 -0.925 0.000 1.086 324 L CA 0.947 55.469 54.840 -0.530 0.000 0.760 324 L CB 0.049 41.839 42.059 -0.449 0.000 0.910 324 L HN 0.232 nan 8.230 nan 0.000 0.437 325 W N -0.006 121.170 121.300 -0.206 0.000 2.330 325 W HA 0.291 4.950 4.660 -0.001 0.000 0.286 325 W C -2.348 173.961 176.519 -0.349 0.000 1.019 325 W CA -1.779 55.300 57.345 -0.443 0.000 1.485 325 W CB 0.439 29.210 29.460 -1.147 0.000 1.457 325 W HN -0.244 nan 8.180 nan 0.000 0.359 326 P HA 0.006 nan 4.420 nan 0.000 0.266 326 P C 1.080 178.362 177.300 -0.029 0.000 1.215 326 P CA 0.570 63.615 63.100 -0.093 0.000 0.763 326 P CB 1.311 32.890 31.700 -0.202 0.000 0.806 327 T N 0.655 115.210 114.554 0.002 0.000 2.915 327 T HA -0.028 4.322 4.350 -0.001 0.000 0.269 327 T C 1.106 175.833 174.700 0.045 0.000 1.071 327 T CA 0.687 62.833 62.100 0.077 0.000 1.132 327 T CB -0.253 68.692 68.868 0.127 0.000 0.878 327 T HN 0.467 nan 8.240 nan 0.000 0.479 328 A N 3.371 126.199 122.820 0.014 0.000 2.774 328 A HA 0.542 4.862 4.320 -0.001 0.000 0.326 328 A C -1.160 176.437 177.584 0.022 0.000 1.478 328 A CA -1.694 50.368 52.037 0.041 0.000 1.099 328 A CB 0.612 19.671 19.000 0.099 0.000 1.148 328 A HN 0.237 nan 8.150 nan 0.000 0.519 329 P HA 0.069 nan 4.420 nan 0.000 0.229 329 P C 0.385 177.662 177.300 -0.038 0.000 1.160 329 P CA 1.343 64.434 63.100 -0.015 0.000 0.777 329 P CB 0.326 32.040 31.700 0.024 0.000 0.814 330 A N -0.272 122.550 122.820 0.003 0.000 2.539 330 A HA 0.700 5.019 4.320 -0.001 0.000 0.296 330 A C -1.163 176.460 177.584 0.065 0.000 1.073 330 A CA -0.660 51.350 52.037 -0.044 0.000 0.700 330 A CB 1.056 20.030 19.000 -0.044 0.000 1.296 330 A HN 0.074 nan 8.150 nan 0.000 0.405 331 F N -0.490 119.398 119.950 -0.105 0.000 2.613 331 F HA 0.876 5.402 4.527 -0.001 0.000 0.314 331 F C -0.232 175.475 175.800 -0.155 0.000 1.075 331 F CA -0.868 57.060 58.000 -0.119 0.000 0.945 331 F CB 1.528 40.452 39.000 -0.126 0.000 1.310 331 F HN 0.480 nan 8.300 nan 0.000 0.467 332 S N 1.635 117.363 115.700 0.047 0.000 2.578 332 S HA 0.892 5.361 4.470 -0.001 0.000 0.301 332 S C -1.176 173.434 174.600 0.016 0.000 1.091 332 S CA -0.618 57.538 58.200 -0.074 0.000 1.032 332 S CB 1.147 64.297 63.200 -0.083 0.000 1.064 332 S HN 0.667 nan 8.310 nan 0.000 0.508 333 L N 3.499 124.707 121.223 -0.025 0.000 2.445 333 L HA 0.550 4.889 4.340 -0.001 0.000 0.262 333 L C -1.387 175.567 176.870 0.140 0.000 0.974 333 L CA -1.021 53.842 54.840 0.038 0.000 0.822 333 L CB 1.934 43.951 42.059 -0.069 0.000 1.339 333 L HN 0.794 nan 8.230 nan 0.000 0.409 334 Y N 1.035 121.424 120.300 0.148 0.000 2.409 334 Y HA 0.862 5.412 4.550 -0.001 0.000 0.339 334 Y C -0.082 175.961 175.900 0.239 0.000 1.033 334 Y CA -1.321 56.878 58.100 0.165 0.000 1.094 334 Y CB 1.368 39.915 38.460 0.145 0.000 1.210 334 Y HN 0.579 nan 8.280 nan 0.000 0.456 335 A N 4.555 127.536 122.820 0.268 0.000 2.404 335 A HA 0.247 4.566 4.320 -0.001 0.000 0.273 335 A C 0.830 178.375 177.584 -0.065 0.000 1.144 335 A CA -0.641 51.398 52.037 0.004 0.000 0.806 335 A CB 0.253 19.287 19.000 0.056 0.000 1.080 335 A HN 0.980 nan 8.150 nan 0.000 0.509 336 K N 0.800 121.031 120.400 -0.281 0.000 2.211 336 K HA -0.034 4.286 4.320 -0.001 0.000 0.203 336 K C 0.122 176.671 176.600 -0.084 0.000 1.050 336 K CA 1.039 57.243 56.287 -0.138 0.000 0.945 336 K CB 0.144 32.519 32.500 -0.207 0.000 0.732 336 K HN 0.776 nan 8.250 nan 0.000 0.451 337 E N 0.148 120.258 120.200 -0.151 0.000 2.458 337 E HA 0.151 4.500 4.350 -0.001 0.000 0.278 337 E C -1.323 175.216 176.600 -0.103 0.000 1.004 337 E CA -0.694 55.645 56.400 -0.102 0.000 0.823 337 E CB 0.800 30.438 29.700 -0.103 0.000 1.396 337 E HN -0.071 nan 8.360 nan 0.000 0.463 338 D N 1.247 121.610 120.400 -0.062 0.000 2.493 338 D HA 0.240 4.879 4.640 -0.001 0.000 0.240 338 D C -0.034 176.228 176.300 -0.064 0.000 1.142 338 D CA 1.090 55.064 54.000 -0.043 0.000 0.872 338 D CB 0.606 41.391 40.800 -0.026 0.000 1.173 338 D HN 0.264 nan 8.370 nan 0.000 0.467 339 T N 0.072 114.599 114.554 -0.045 0.000 2.827 339 T HA 0.347 4.696 4.350 -0.001 0.000 0.328 339 T C -1.583 173.134 174.700 0.028 0.000 1.598 339 T CA -0.738 61.337 62.100 -0.042 0.000 1.043 339 T CB 0.892 69.681 68.868 -0.132 0.000 1.447 339 T HN -0.014 nan 8.240 nan 0.000 0.491 340 V N 3.794 123.732 119.914 0.040 0.000 2.394 340 V HA 0.593 4.712 4.120 -0.001 0.000 0.282 340 V C 0.003 176.166 176.094 0.114 0.000 1.031 340 V CA -0.809 61.532 62.300 0.068 0.000 0.881 340 V CB 1.174 33.013 31.823 0.027 0.000 0.982 340 V HN 0.795 nan 8.190 nan 0.000 0.451 341 L N 4.751 126.076 121.223 0.169 0.000 2.276 341 L HA 0.704 5.043 4.340 -0.001 0.000 0.286 341 L C 1.132 178.098 176.870 0.160 0.000 1.061 341 L CA 1.333 56.291 54.840 0.196 0.000 0.807 341 L CB 0.836 43.022 42.059 0.211 0.000 1.177 341 L HN 0.961 nan 8.230 nan 0.000 0.429 342 G N 3.235 112.097 108.800 0.104 0.000 2.187 342 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.261 342 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.261 342 G C 0.934 175.817 174.900 -0.029 0.000 1.000 342 G CA 0.501 45.636 45.100 0.059 0.000 0.718 342 G HN 1.870 nan 8.290 nan 0.000 0.519 343 G N -1.137 107.642 108.800 -0.035 0.000 2.356 343 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.296 343 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.296 343 G C 0.453 175.247 174.900 -0.176 0.000 1.022 343 G CA 1.391 46.446 45.100 -0.075 0.000 0.961 343 G HN 1.003 nan 8.290 nan 0.000 0.510 344 E N -2.418 117.595 120.200 -0.311 0.000 2.537 344 E HA 0.090 4.440 4.350 -0.001 0.000 0.191 344 E C -0.649 175.582 176.600 -0.614 0.000 0.987 344 E CA -0.021 56.022 56.400 -0.596 0.000 1.607 344 E CB 0.744 29.820 29.700 -1.040 0.000 2.499 344 E HN 0.452 nan 8.360 nan 0.000 1.073 345 Y N 2.336 122.648 120.300 0.021 0.000 2.338 345 Y HA 0.367 4.917 4.550 -0.001 0.000 0.328 345 Y C -2.480 173.438 175.900 0.029 0.000 0.965 345 Y CA -3.174 54.940 58.100 0.023 0.000 1.208 345 Y CB 1.014 39.485 38.460 0.019 0.000 1.132 345 Y HN -0.114 nan 8.280 nan 0.000 0.469 346 P HA 0.309 nan 4.420 nan 0.000 0.281 346 P C -0.932 176.429 177.300 0.101 0.000 1.252 346 P CA -0.095 63.063 63.100 0.097 0.000 0.778 346 P CB 1.493 33.230 31.700 0.062 0.000 0.895 347 L N 2.227 123.503 121.223 0.089 0.000 2.362 347 L HA 0.481 4.820 4.340 -0.001 0.000 0.271 347 L C 0.719 177.620 176.870 0.051 0.000 1.002 347 L CA -0.904 53.986 54.840 0.085 0.000 0.818 347 L CB 2.131 44.270 42.059 0.135 0.000 1.298 347 L HN 0.257 nan 8.230 nan 0.000 0.420 348 E N 1.510 121.736 120.200 0.044 0.000 2.318 348 E HA 0.171 4.520 4.350 -0.001 0.000 0.265 348 E C -0.541 176.076 176.600 0.028 0.000 1.069 348 E CA -0.758 55.658 56.400 0.026 0.000 0.893 348 E CB 1.446 31.158 29.700 0.021 0.000 1.076 348 E HN 0.330 nan 8.360 nan 0.000 0.414 349 K N 0.650 121.056 120.400 0.010 0.000 2.472 349 K HA -0.035 4.284 4.320 -0.001 0.000 0.280 349 K C 0.676 177.301 176.600 0.043 0.000 1.028 349 K CA 1.135 57.432 56.287 0.016 0.000 1.045 349 K CB -0.069 32.428 32.500 -0.006 0.000 0.902 349 K HN 0.731 nan 8.250 nan 0.000 0.478 350 G N 3.176 112.041 108.800 0.108 0.000 2.241 350 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 350 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 350 G C -0.293 174.688 174.900 0.135 0.000 0.998 350 G CA 0.109 45.280 45.100 0.119 0.000 0.621 350 G HN 0.741 nan 8.290 nan 0.000 0.519 351 D N 2.133 122.601 120.400 0.113 0.000 2.493 351 D HA 0.339 4.978 4.640 -0.001 0.000 0.240 351 D C 0.776 177.154 176.300 0.129 0.000 1.142 351 D CA 0.632 54.689 54.000 0.096 0.000 0.872 351 D CB 0.488 41.336 40.800 0.080 0.000 1.173 351 D HN 0.581 nan 8.370 nan 0.000 0.467 352 E N 1.758 121.999 120.200 0.069 0.000 2.249 352 E HA 0.420 4.769 4.350 -0.001 0.000 0.280 352 E C -0.144 176.412 176.600 -0.073 0.000 1.016 352 E CA -0.540 55.883 56.400 0.038 0.000 0.830 352 E CB 1.455 31.157 29.700 0.003 0.000 1.081 352 E HN 0.284 nan 8.360 nan 0.000 0.395 353 L N 2.100 123.249 121.223 -0.123 0.000 2.313 353 L HA 0.596 4.935 4.340 -0.001 0.000 0.268 353 L C -0.559 176.088 176.870 -0.373 0.000 1.010 353 L CA -1.178 53.496 54.840 -0.277 0.000 0.814 353 L CB 1.386 43.247 42.059 -0.330 0.000 1.304 353 L HN 0.441 nan 8.230 nan 0.000 0.441 354 M N 1.592 120.873 119.600 -0.531 0.000 2.122 354 M HA 0.343 4.823 4.480 -0.001 0.000 0.269 354 M C -1.375 174.595 176.300 -0.550 0.000 0.954 354 M CA -0.285 54.644 55.300 -0.618 0.000 0.998 354 M CB 1.494 33.465 32.600 -1.049 0.000 1.755 354 M HN 0.110 nan 8.290 nan 0.000 0.459 355 V N 5.249 124.787 119.914 -0.627 0.000 2.479 355 V HA 0.163 4.283 4.120 -0.001 0.000 0.281 355 V C -0.196 175.626 176.094 -0.453 0.000 1.031 355 V CA -0.389 61.512 62.300 -0.665 0.000 1.038 355 V CB 0.723 31.789 31.823 -1.262 0.000 0.981 355 V HN 0.692 nan 8.190 nan 0.000 0.478 356 L N 7.182 128.254 121.223 -0.250 0.000 2.353 356 L HA 0.423 4.762 4.340 -0.001 0.000 0.269 356 L C 0.957 177.713 176.870 -0.190 0.000 1.085 356 L CA 0.529 55.289 54.840 -0.133 0.000 0.938 356 L CB 0.347 42.399 42.059 -0.012 0.000 1.312 356 L HN 0.582 nan 8.230 nan 0.000 0.429 357 I N 4.056 124.473 120.570 -0.255 0.000 2.208 357 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 357 I C -0.573 175.251 176.117 -0.488 0.000 1.097 357 I CA 0.958 62.023 61.300 -0.391 0.000 1.363 357 I CB -1.276 36.481 38.000 -0.404 0.000 1.051 357 I HN 0.471 nan 8.210 nan 0.000 0.413 358 P HA -0.171 nan 4.420 nan 0.000 0.216 358 P C 1.648 178.813 177.300 -0.224 0.000 1.150 358 P CA 1.292 64.202 63.100 -0.316 0.000 0.837 358 P CB -0.057 31.487 31.700 -0.261 0.000 0.786 359 Q N -0.664 119.047 119.800 -0.149 0.000 1.993 359 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 359 Q C 2.218 178.215 176.000 -0.006 0.000 0.984 359 Q CA 1.176 56.936 55.803 -0.072 0.000 0.837 359 Q CB -1.501 27.215 28.738 -0.036 0.000 0.902 359 Q HN 0.204 nan 8.270 nan 0.000 0.423 360 L N 0.709 121.934 121.223 0.002 0.000 2.051 360 L HA -0.238 4.101 4.340 -0.001 0.000 0.214 360 L C 1.964 179.025 176.870 0.319 0.000 1.076 360 L CA 1.988 56.907 54.840 0.131 0.000 0.758 360 L CB -0.706 41.416 42.059 0.105 0.000 0.890 360 L HN 0.350 nan 8.230 nan 0.000 0.433 361 H N -1.283 117.804 119.070 0.028 0.000 2.559 361 H HA 0.045 4.600 4.556 -0.001 0.000 0.273 361 H C 1.272 176.390 175.328 -0.350 0.000 1.000 361 H CA 0.331 56.307 56.048 -0.118 0.000 1.195 361 H CB 0.233 29.871 29.762 -0.206 0.000 1.368 361 H HN 0.380 nan 8.280 nan 0.000 0.592 362 R N 0.614 121.096 120.500 -0.030 0.000 2.472 362 R HA 0.006 4.345 4.340 -0.001 0.000 0.279 362 R C -0.259 176.090 176.300 0.082 0.000 0.953 362 R CA -0.218 55.843 56.100 -0.065 0.000 1.088 362 R CB 0.553 30.788 30.300 -0.108 0.000 1.197 362 R HN 0.093 nan 8.270 nan 0.000 0.536 363 D N 1.548 122.081 120.400 0.222 0.000 2.349 363 D HA -0.026 4.613 4.640 -0.001 0.000 0.266 363 D C 0.532 176.971 176.300 0.232 0.000 1.293 363 D CA 0.504 54.632 54.000 0.213 0.000 0.926 363 D CB 0.892 41.819 40.800 0.211 0.000 1.090 363 D HN -0.046 nan 8.370 nan 0.000 0.502 364 K N 1.268 121.746 120.400 0.130 0.000 2.211 364 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 364 K C 1.791 178.430 176.600 0.065 0.000 1.047 364 K CA 1.496 57.843 56.287 0.099 0.000 0.935 364 K CB 0.055 32.590 32.500 0.059 0.000 0.728 364 K HN 0.541 nan 8.250 nan 0.000 0.452 365 T N -1.499 113.082 114.554 0.046 0.000 3.118 365 T HA 0.061 4.410 4.350 -0.001 0.000 0.260 365 T C 1.494 176.165 174.700 -0.049 0.000 1.139 365 T CA 0.382 62.483 62.100 0.003 0.000 1.085 365 T CB 0.073 68.944 68.868 0.005 0.000 0.934 365 T HN -0.043 nan 8.240 nan 0.000 0.518 366 I N -1.581 118.945 120.570 -0.073 0.000 3.443 366 I HA 0.302 4.471 4.170 -0.001 0.000 0.277 366 I C 1.390 177.275 176.117 -0.387 0.000 1.169 366 I CA 0.292 61.417 61.300 -0.291 0.000 1.419 366 I CB -0.605 37.127 38.000 -0.447 0.000 1.331 366 I HN 0.305 nan 8.210 nan 0.000 0.458 367 W N 1.802 123.060 121.300 -0.070 0.000 2.996 367 W HA 0.455 5.114 4.660 -0.001 0.000 0.270 367 W C 1.256 177.721 176.519 -0.089 0.000 1.280 367 W CA 0.941 58.223 57.345 -0.104 0.000 1.549 367 W CB 0.284 29.681 29.460 -0.105 0.000 1.079 367 W HN 0.243 nan 8.180 nan 0.000 0.629 368 G N 0.478 109.349 108.800 0.120 0.000 2.483 368 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.521 368 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.521 368 G C -0.052 174.887 174.900 0.065 0.000 1.278 368 G CA -0.188 44.950 45.100 0.063 0.000 0.965 368 G HN -0.009 nan 8.290 nan 0.000 0.504 369 D N -0.047 120.377 120.400 0.039 0.000 2.323 369 D HA 0.032 4.672 4.640 -0.001 0.000 0.209 369 D C 0.750 177.066 176.300 0.027 0.000 0.973 369 D CA 0.814 54.833 54.000 0.031 0.000 0.874 369 D CB 0.156 40.969 40.800 0.022 0.000 0.930 369 D HN 0.371 nan 8.370 nan 0.000 0.521 370 D N 0.950 121.366 120.400 0.026 0.000 2.561 370 D HA -0.020 4.619 4.640 -0.001 0.000 0.232 370 D C 2.143 178.440 176.300 -0.005 0.000 1.198 370 D CA 0.005 54.014 54.000 0.015 0.000 0.826 370 D CB 0.593 41.402 40.800 0.016 0.000 0.992 370 D HN 0.083 nan 8.370 nan 0.000 0.490 371 V N -1.290 118.619 119.914 -0.009 0.000 2.527 371 V HA -0.234 3.885 4.120 -0.001 0.000 0.255 371 V C 1.656 177.680 176.094 -0.116 0.000 1.081 371 V CA 1.456 63.716 62.300 -0.066 0.000 1.092 371 V CB -0.295 31.494 31.823 -0.056 0.000 0.673 371 V HN 0.063 nan 8.190 nan 0.000 0.470 372 E N -0.130 120.034 120.200 -0.059 0.000 2.442 372 E HA 0.096 4.445 4.350 -0.001 0.000 0.195 372 E C 0.694 177.295 176.600 0.001 0.000 1.030 372 E CA -0.005 56.373 56.400 -0.037 0.000 0.869 372 E CB 0.010 29.719 29.700 0.015 0.000 0.857 372 E HN 0.704 nan 8.360 nan 0.000 0.505 373 E N 0.509 120.705 120.200 -0.007 0.000 2.373 373 E HA 0.036 4.385 4.350 -0.001 0.000 0.267 373 E C -0.488 176.103 176.600 -0.015 0.000 1.032 373 E CA -0.275 56.142 56.400 0.028 0.000 0.889 373 E CB 0.414 30.128 29.700 0.024 0.000 0.984 373 E HN -0.043 nan 8.360 nan 0.000 0.425 374 F N 3.560 123.434 119.950 -0.127 0.000 2.464 374 F HA 0.143 4.670 4.527 -0.001 0.000 0.353 374 F C 0.243 175.993 175.800 -0.083 0.000 1.191 374 F CA -0.183 57.682 58.000 -0.225 0.000 1.147 374 F CB 0.148 38.980 39.000 -0.280 0.000 1.294 374 F HN 0.128 nan 8.300 nan 0.000 0.583 375 R N 7.078 127.311 120.500 -0.445 0.000 2.443 375 R HA 0.232 4.571 4.340 -0.001 0.000 0.287 375 R C -2.135 173.956 176.300 -0.348 0.000 1.425 375 R CA -1.523 54.414 56.100 -0.272 0.000 1.300 375 R CB 0.886 31.115 30.300 -0.118 0.000 1.129 375 R HN 0.331 nan 8.270 nan 0.000 0.577 376 P HA -0.144 nan 4.420 nan 0.000 0.221 376 P C 0.296 177.538 177.300 -0.096 0.000 1.145 376 P CA 1.033 63.913 63.100 -0.368 0.000 0.795 376 P CB 0.414 31.784 31.700 -0.550 0.000 0.775 377 E N -1.003 119.193 120.200 -0.006 0.000 2.482 377 E HA -0.034 4.315 4.350 -0.001 0.000 0.196 377 E C 1.779 178.375 176.600 -0.006 0.000 1.047 377 E CA 0.289 56.725 56.400 0.061 0.000 0.869 377 E CB -0.457 29.302 29.700 0.097 0.000 0.836 377 E HN 0.227 nan 8.360 nan 0.000 0.520 378 R N -0.447 120.013 120.500 -0.067 0.000 2.159 378 R HA -0.091 4.248 4.340 -0.001 0.000 0.237 378 R C 0.510 176.586 176.300 -0.373 0.000 1.131 378 R CA 0.896 56.867 56.100 -0.216 0.000 0.982 378 R CB -0.136 29.989 30.300 -0.291 0.000 0.868 378 R HN 0.184 nan 8.270 nan 0.000 0.453 379 F N -0.037 119.847 119.950 -0.109 0.000 2.730 379 F HA 0.154 4.680 4.527 -0.001 0.000 0.295 379 F C 1.623 177.384 175.800 -0.066 0.000 1.143 379 F CA -0.330 57.599 58.000 -0.119 0.000 1.367 379 F CB 0.378 39.266 39.000 -0.187 0.000 0.970 379 F HN -0.078 nan 8.300 nan 0.000 0.514 380 E N 1.240 121.475 120.200 0.058 0.000 2.107 380 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 380 E C 0.487 177.110 176.600 0.037 0.000 0.982 380 E CA 0.979 57.417 56.400 0.062 0.000 0.809 380 E CB 0.083 29.811 29.700 0.048 0.000 0.756 380 E HN 0.333 nan 8.360 nan 0.000 0.459 381 N N -0.279 118.419 118.700 -0.003 0.000 2.804 381 N HA 0.144 4.884 4.740 -0.001 0.000 0.251 381 N C -2.205 173.285 175.510 -0.034 0.000 1.250 381 N CA -1.459 51.584 53.050 -0.012 0.000 0.820 381 N CB 1.095 39.566 38.487 -0.027 0.000 1.156 381 N HN -0.010 nan 8.380 nan 0.000 0.512 382 P HA -0.102 nan 4.420 nan 0.000 0.218 382 P C 1.042 178.337 177.300 -0.010 0.000 1.149 382 P CA 1.033 64.144 63.100 0.019 0.000 0.817 382 P CB 0.327 32.088 31.700 0.101 0.000 0.785 383 S N 0.838 116.534 115.700 -0.006 0.000 2.387 383 S HA -0.170 4.299 4.470 -0.001 0.000 0.230 383 S C 2.220 176.791 174.600 -0.049 0.000 1.035 383 S CA 1.514 59.704 58.200 -0.016 0.000 1.014 383 S CB -1.056 62.138 63.200 -0.009 0.000 0.836 383 S HN 0.263 nan 8.310 nan 0.000 0.466 384 A N 1.272 124.048 122.820 -0.073 0.000 1.968 384 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 384 A C 0.995 178.487 177.584 -0.153 0.000 1.169 384 A CA 0.385 52.359 52.037 -0.104 0.000 0.638 384 A CB -0.621 18.313 19.000 -0.111 0.000 0.812 384 A HN 0.478 nan 8.150 nan 0.000 0.446 385 I N 1.762 122.219 120.570 -0.189 0.000 2.741 385 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 385 I C -1.903 174.095 176.117 -0.198 0.000 1.192 385 I CA -1.424 59.711 61.300 -0.276 0.000 1.426 385 I CB 0.165 37.982 38.000 -0.305 0.000 1.367 385 I HN 0.126 nan 8.210 nan 0.000 0.563 386 P HA -0.089 nan 4.420 nan 0.000 0.269 386 P C -0.551 176.684 177.300 -0.108 0.000 1.205 386 P CA -0.078 62.928 63.100 -0.157 0.000 0.780 386 P CB 0.383 31.974 31.700 -0.182 0.000 0.858 387 Q N 0.915 120.652 119.800 -0.106 0.000 2.288 387 Q HA 0.070 4.409 4.340 -0.001 0.000 0.254 387 Q C -0.015 175.898 176.000 -0.145 0.000 0.932 387 Q CA -0.090 55.592 55.803 -0.202 0.000 0.902 387 Q CB -0.012 28.533 28.738 -0.321 0.000 1.203 387 Q HN 0.561 nan 8.270 nan 0.000 0.415 388 H N 0.320 119.452 119.070 0.104 0.000 3.428 388 H HA -0.271 4.284 4.556 -0.001 0.000 0.204 388 H C 0.818 176.250 175.328 0.175 0.000 1.078 388 H CA 0.513 56.641 56.048 0.135 0.000 1.183 388 H CB -1.379 28.440 29.762 0.095 0.000 1.132 388 H HN 0.686 nan 8.280 nan 0.000 0.323 389 A N 0.394 123.351 122.820 0.228 0.000 1.898 389 A HA 0.063 4.382 4.320 -0.001 0.000 0.216 389 A C 0.684 178.608 177.584 0.567 0.000 1.181 389 A CA 1.257 53.454 52.037 0.267 0.000 0.620 389 A CB 0.075 19.030 19.000 -0.074 0.000 0.819 389 A HN 0.264 nan 8.150 nan 0.000 0.442 390 F N 0.592 120.738 119.950 0.326 0.000 2.375 390 F HA 0.505 5.031 4.527 -0.001 0.000 0.361 390 F C 0.048 176.087 175.800 0.398 0.000 1.117 390 F CA -1.070 57.133 58.000 0.339 0.000 1.037 390 F CB 1.200 40.415 39.000 0.359 0.000 1.192 390 F HN -0.052 nan 8.300 nan 0.000 0.452 391 K N 7.358 127.925 120.400 0.278 0.000 3.320 391 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 391 K C -2.304 174.282 176.600 -0.025 0.000 1.085 391 K CA -1.030 55.349 56.287 0.153 0.000 0.901 391 K CB 0.969 33.661 32.500 0.320 0.000 0.765 391 K HN 0.324 nan 8.250 nan 0.000 0.480 392 P HA -0.033 nan 4.420 nan 0.000 0.233 392 P C 0.228 177.176 177.300 -0.586 0.000 1.167 392 P CA 0.620 63.436 63.100 -0.474 0.000 0.770 392 P CB 0.049 31.325 31.700 -0.708 0.000 0.837 393 F N 0.084 119.968 119.950 -0.110 0.000 2.772 393 F HA 0.465 4.992 4.527 -0.001 0.000 0.302 393 F C 1.688 177.364 175.800 -0.207 0.000 1.136 393 F CA 0.231 58.168 58.000 -0.105 0.000 1.322 393 F CB -0.132 38.830 39.000 -0.062 0.000 0.967 393 F HN 0.019 nan 8.300 nan 0.000 0.513 394 G N 1.533 110.201 108.800 -0.220 0.000 2.598 394 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 394 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 394 G C -0.828 173.779 174.900 -0.488 0.000 1.302 394 G CA -0.341 44.307 45.100 -0.754 0.000 0.903 394 G HN 0.495 nan 8.290 nan 0.000 0.575 395 N N -0.040 118.311 118.700 -0.582 0.000 2.238 395 N HA 0.673 5.412 4.740 -0.001 0.000 0.302 395 N C 0.761 176.185 175.510 -0.142 0.000 1.072 395 N CA 1.653 54.573 53.050 -0.215 0.000 0.792 395 N CB 1.531 39.948 38.487 -0.116 0.000 1.425 395 N HN 2.391 nan 8.380 nan 0.000 0.478 396 G N 2.163 110.946 108.800 -0.028 0.000 2.566 396 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.280 396 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.280 396 G C 0.589 175.478 174.900 -0.019 0.000 1.225 396 G CA 0.752 45.847 45.100 -0.007 0.000 0.966 396 G HN 0.847 nan 8.290 nan 0.000 0.560 397 Q N -0.133 119.650 119.800 -0.028 0.000 2.436 397 Q HA 0.130 4.469 4.340 -0.001 0.000 0.209 397 Q C 1.729 177.712 176.000 -0.028 0.000 0.965 397 Q CA 1.266 57.073 55.803 0.007 0.000 0.910 397 Q CB 0.112 28.868 28.738 0.030 0.000 0.980 397 Q HN 0.426 nan 8.270 nan 0.000 0.491 398 R N 0.601 121.007 120.500 -0.156 0.000 2.552 398 R HA 0.419 4.759 4.340 -0.001 0.000 0.314 398 R C -0.063 176.108 176.300 -0.215 0.000 1.041 398 R CA 0.294 56.261 56.100 -0.222 0.000 1.076 398 R CB 0.362 30.437 30.300 -0.375 0.000 1.290 398 R HN 0.286 nan 8.270 nan 0.000 0.563 399 A N 0.529 123.268 122.820 -0.134 0.000 2.346 399 A HA 0.108 4.427 4.320 -0.001 0.000 0.252 399 A C 0.311 177.845 177.584 -0.084 0.000 1.089 399 A CA -0.406 51.551 52.037 -0.134 0.000 0.797 399 A CB 0.404 19.369 19.000 -0.059 0.000 1.047 399 A HN 0.459 nan 8.150 nan 0.000 0.494 400 C N 2.035 121.304 119.300 -0.052 0.000 2.592 400 C HA 0.091 4.550 4.460 -0.001 0.000 0.408 400 C C 1.711 176.643 174.990 -0.097 0.000 1.436 400 C CA 0.279 59.282 59.018 -0.026 0.000 1.595 400 C CB -2.003 25.841 27.740 0.173 0.000 2.487 400 C HN 0.761 nan 8.230 nan 0.000 0.610 401 I N 4.581 125.062 120.570 -0.149 0.000 2.761 401 I HA 0.097 4.266 4.170 -0.001 0.000 0.261 401 I C 2.020 177.734 176.117 -0.673 0.000 1.198 401 I CA 1.613 62.735 61.300 -0.297 0.000 1.482 401 I CB -0.059 37.818 38.000 -0.205 0.000 1.100 401 I HN 0.912 nan 8.210 nan 0.000 0.445 402 G N -0.276 108.215 108.800 -0.516 0.000 3.042 402 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.212 402 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.212 402 G C 1.297 176.146 174.900 -0.085 0.000 1.166 402 G CA 0.222 45.078 45.100 -0.407 0.000 0.767 402 G HN 0.463 nan 8.290 nan 0.000 0.546 403 Q N 0.266 119.928 119.800 -0.231 0.000 2.142 403 Q HA -0.301 4.038 4.340 -0.001 0.000 0.213 403 Q C 2.263 178.121 176.000 -0.238 0.000 1.004 403 Q CA 2.118 57.601 55.803 -0.532 0.000 0.883 403 Q CB -0.093 28.122 28.738 -0.872 0.000 0.939 403 Q HN 0.419 nan 8.270 nan 0.000 0.413 404 Q N -0.722 119.047 119.800 -0.052 0.000 2.167 404 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 404 Q C 1.871 178.014 176.000 0.239 0.000 0.970 404 Q CA 1.079 56.939 55.803 0.095 0.000 0.855 404 Q CB -0.379 28.446 28.738 0.145 0.000 0.911 404 Q HN 0.444 nan 8.270 nan 0.000 0.438 405 F N 1.607 121.666 119.950 0.181 0.000 2.060 405 F HA -0.162 4.364 4.527 -0.001 0.000 0.295 405 F C 2.308 178.239 175.800 0.218 0.000 1.120 405 F CA 1.344 59.495 58.000 0.251 0.000 1.205 405 F CB -0.474 38.718 39.000 0.319 0.000 0.986 405 F HN 0.061 nan 8.300 nan 0.000 0.470 406 A N 0.945 124.057 122.820 0.486 0.000 1.859 406 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 406 A C 2.320 180.063 177.584 0.265 0.000 1.209 406 A CA 2.267 54.533 52.037 0.381 0.000 0.639 406 A CB -1.445 17.784 19.000 0.382 0.000 0.835 406 A HN 0.497 nan 8.150 nan 0.000 0.450 407 L N -1.795 119.559 121.223 0.218 0.000 2.079 407 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 407 L C 2.667 179.625 176.870 0.145 0.000 1.081 407 L CA 2.038 56.987 54.840 0.182 0.000 0.752 407 L CB -0.700 41.441 42.059 0.136 0.000 0.896 407 L HN 0.714 nan 8.230 nan 0.000 0.433 408 H N -0.216 118.885 119.070 0.053 0.000 2.395 408 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 408 H C 2.275 177.599 175.328 -0.006 0.000 1.070 408 H CA 1.753 57.807 56.048 0.011 0.000 1.356 408 H CB 0.271 30.036 29.762 0.005 0.000 1.401 408 H HN 0.301 nan 8.280 nan 0.000 0.524 409 E N -0.214 120.011 120.200 0.043 0.000 2.072 409 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 409 E C 2.218 178.830 176.600 0.020 0.000 0.985 409 E CA 0.820 57.215 56.400 -0.008 0.000 0.801 409 E CB -0.173 29.537 29.700 0.018 0.000 0.750 409 E HN 0.565 nan 8.360 nan 0.000 0.452 410 A N 0.341 123.207 122.820 0.077 0.000 1.898 410 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 410 A C 2.375 179.995 177.584 0.060 0.000 1.181 410 A CA 1.854 53.949 52.037 0.098 0.000 0.620 410 A CB -0.880 18.209 19.000 0.149 0.000 0.819 410 A HN 0.325 nan 8.150 nan 0.000 0.442 411 T N 0.315 114.880 114.554 0.018 0.000 2.746 411 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 411 T C 1.839 176.519 174.700 -0.034 0.000 1.039 411 T CA 1.546 63.641 62.100 -0.008 0.000 1.142 411 T CB -0.409 68.430 68.868 -0.047 0.000 0.866 411 T HN 0.329 nan 8.240 nan 0.000 0.444 412 L N 1.520 122.675 121.223 -0.114 0.000 1.961 412 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 412 L C 2.486 179.353 176.870 -0.007 0.000 1.072 412 L CA 1.706 56.488 54.840 -0.097 0.000 0.749 412 L CB -1.044 40.902 42.059 -0.188 0.000 0.889 412 L HN 0.088 nan 8.230 nan 0.000 0.432 413 V N -0.341 119.576 119.914 0.006 0.000 2.255 413 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 413 V C 2.565 178.719 176.094 0.099 0.000 1.051 413 V CA 1.831 64.157 62.300 0.042 0.000 1.018 413 V CB -0.856 30.991 31.823 0.041 0.000 0.641 413 V HN 0.533 nan 8.190 nan 0.000 0.445 414 L N 1.343 122.630 121.223 0.107 0.000 2.083 414 L HA -0.042 4.297 4.340 -0.001 0.000 0.209 414 L C 2.335 179.307 176.870 0.170 0.000 1.083 414 L CA 2.314 57.242 54.840 0.145 0.000 0.752 414 L CB -1.382 40.757 42.059 0.133 0.000 0.899 414 L HN 0.289 nan 8.230 nan 0.000 0.433 415 G N -0.749 108.129 108.800 0.130 0.000 2.446 415 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 415 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 415 G C 1.549 176.548 174.900 0.165 0.000 1.168 415 G CA 1.175 46.353 45.100 0.131 0.000 0.771 415 G HN 0.410 nan 8.290 nan 0.000 0.551 416 M N -0.364 119.341 119.600 0.176 0.000 2.132 416 M HA 0.047 4.526 4.480 -0.001 0.000 0.263 416 M C 2.786 179.323 176.300 0.395 0.000 1.065 416 M CA 1.261 56.714 55.300 0.256 0.000 1.122 416 M CB -0.367 32.359 32.600 0.209 0.000 1.365 416 M HN 0.202 nan 8.290 nan 0.000 0.411 417 M N 0.303 120.150 119.600 0.411 0.000 2.089 417 M HA -0.256 4.223 4.480 -0.001 0.000 0.257 417 M C 2.024 178.782 176.300 0.765 0.000 1.071 417 M CA 1.769 57.472 55.300 0.672 0.000 1.096 417 M CB -0.518 32.400 32.600 0.531 0.000 1.330 417 M HN 0.281 nan 8.290 nan 0.000 0.403 418 L N -0.796 120.727 121.223 0.500 0.000 2.291 418 L HA -0.152 4.187 4.340 -0.001 0.000 0.214 418 L C 2.465 179.482 176.870 0.245 0.000 1.120 418 L CA 0.836 55.930 54.840 0.423 0.000 0.799 418 L CB -0.660 41.582 42.059 0.305 0.000 0.925 418 L HN 0.321 nan 8.230 nan 0.000 0.446 419 K N -0.487 120.005 120.400 0.152 0.000 2.062 419 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 419 K C 1.935 178.392 176.600 -0.239 0.000 1.051 419 K CA 1.082 57.322 56.287 -0.077 0.000 0.941 419 K CB 0.101 32.489 32.500 -0.188 0.000 0.719 419 K HN 0.394 nan 8.250 nan 0.000 0.440 420 H N -1.632 117.395 119.070 -0.073 0.000 2.595 420 H HA 0.132 4.687 4.556 -0.001 0.000 0.265 420 H C -0.279 174.563 175.328 -0.809 0.000 0.953 420 H CA 0.381 56.142 56.048 -0.479 0.000 1.197 420 H CB 0.452 29.792 29.762 -0.704 0.000 1.438 420 H HN -0.001 nan 8.280 nan 0.000 0.531 421 F N 0.410 120.375 119.950 0.025 0.000 2.599 421 F HA 0.307 4.833 4.527 -0.001 0.000 0.311 421 F C -0.119 175.445 175.800 -0.394 0.000 1.076 421 F CA -1.181 56.648 58.000 -0.283 0.000 0.937 421 F CB 1.791 40.420 39.000 -0.619 0.000 1.282 421 F HN -0.240 nan 8.300 nan 0.000 0.460 422 D N 1.423 121.695 120.400 -0.212 0.000 2.168 422 D HA 0.390 5.029 4.640 -0.001 0.000 0.246 422 D C -1.107 174.993 176.300 -0.332 0.000 1.050 422 D CA -0.045 53.863 54.000 -0.153 0.000 0.857 422 D CB 1.825 42.603 40.800 -0.036 0.000 1.169 422 D HN 0.156 nan 8.370 nan 0.000 0.453 423 F N 0.819 120.821 119.950 0.087 0.000 2.443 423 F HA 0.266 4.793 4.527 -0.001 0.000 0.335 423 F C 0.827 176.641 175.800 0.023 0.000 1.104 423 F CA -0.791 57.224 58.000 0.025 0.000 1.013 423 F CB 1.764 40.778 39.000 0.023 0.000 1.136 423 F HN 0.121 nan 8.300 nan 0.000 0.470 424 E N 1.729 122.031 120.200 0.170 0.000 2.199 424 E HA 0.122 4.471 4.350 -0.001 0.000 0.265 424 E C -1.244 175.468 176.600 0.187 0.000 0.882 424 E CA -0.644 55.836 56.400 0.134 0.000 0.759 424 E CB 1.222 30.966 29.700 0.074 0.000 1.148 424 E HN 0.574 nan 8.360 nan 0.000 0.412 425 D N 3.361 123.855 120.400 0.157 0.000 2.934 425 D HA -0.017 4.622 4.640 -0.001 0.000 0.237 425 D C 1.065 177.420 176.300 0.093 0.000 1.158 425 D CA 0.097 54.181 54.000 0.141 0.000 0.971 425 D CB -0.376 40.477 40.800 0.089 0.000 1.123 425 D HN 0.641 nan 8.370 nan 0.000 0.467 426 H N -1.731 117.346 119.070 0.012 0.000 2.489 426 H HA -0.118 4.438 4.556 -0.001 0.000 0.295 426 H C 1.396 176.720 175.328 -0.006 0.000 1.082 426 H CA 1.652 57.696 56.048 -0.006 0.000 1.295 426 H CB -0.151 29.593 29.762 -0.030 0.000 1.380 426 H HN 0.180 nan 8.280 nan 0.000 0.548 427 T N -3.247 111.001 114.554 -0.509 0.000 3.069 427 T HA 0.035 4.384 4.350 -0.001 0.000 0.252 427 T C 0.580 175.215 174.700 -0.108 0.000 1.053 427 T CA 0.013 61.918 62.100 -0.325 0.000 0.964 427 T CB -0.414 68.222 68.868 -0.386 0.000 1.005 427 T HN 0.472 nan 8.240 nan 0.000 0.532 428 N N 1.445 120.115 118.700 -0.050 0.000 2.642 428 N HA -0.235 4.505 4.740 -0.001 0.000 0.269 428 N C -0.608 174.915 175.510 0.023 0.000 1.073 428 N CA 0.128 53.175 53.050 -0.005 0.000 0.748 428 N CB -2.141 36.334 38.487 -0.021 0.000 0.894 428 N HN 0.765 nan 8.380 nan 0.000 0.548 429 Y N 0.958 121.232 120.300 -0.043 0.000 2.620 429 Y HA 0.141 4.690 4.550 -0.001 0.000 0.330 429 Y C 0.741 176.646 175.900 0.009 0.000 1.186 429 Y CA 0.029 58.130 58.100 0.001 0.000 1.467 429 Y CB 0.483 39.020 38.460 0.128 0.000 1.262 429 Y HN 0.328 nan 8.280 nan 0.000 0.550 430 E N 6.510 126.316 120.200 -0.656 0.000 2.200 430 E HA 0.191 4.540 4.350 -0.001 0.000 0.283 430 E C -1.181 174.787 176.600 -1.054 0.000 1.015 430 E CA -1.096 54.951 56.400 -0.589 0.000 0.819 430 E CB 0.774 30.276 29.700 -0.331 0.000 1.081 430 E HN 0.737 nan 8.360 nan 0.000 0.397 431 L N 5.048 125.899 121.223 -0.621 0.000 2.584 431 L HA 0.041 4.381 4.340 -0.001 0.000 0.272 431 L C -0.714 175.892 176.870 -0.439 0.000 1.195 431 L CA 0.992 55.486 54.840 -0.578 0.000 0.920 431 L CB 0.383 42.177 42.059 -0.442 0.000 1.173 431 L HN 0.450 nan 8.230 nan 0.000 0.489 432 D N 5.558 125.757 120.400 -0.336 0.000 2.476 432 D HA 0.299 4.938 4.640 -0.001 0.000 0.251 432 D C -0.819 175.363 176.300 -0.196 0.000 1.291 432 D CA -0.243 53.631 54.000 -0.209 0.000 0.939 432 D CB 0.677 41.405 40.800 -0.120 0.000 1.221 432 D HN 0.450 nan 8.370 nan 0.000 0.567 433 I N 3.565 123.982 120.570 -0.255 0.000 2.297 433 I HA 0.202 4.372 4.170 -0.001 0.000 0.291 433 I C 0.680 176.699 176.117 -0.163 0.000 1.033 433 I CA -0.716 60.427 61.300 -0.261 0.000 1.253 433 I CB 1.000 38.746 38.000 -0.422 0.000 1.396 433 I HN 0.113 nan 8.210 nan 0.000 0.476 434 K N 7.604 127.931 120.400 -0.123 0.000 2.234 434 K HA 0.302 4.621 4.320 -0.001 0.000 0.282 434 K C -0.499 176.065 176.600 -0.060 0.000 1.039 434 K CA -0.369 55.870 56.287 -0.080 0.000 0.928 434 K CB 0.882 33.343 32.500 -0.066 0.000 1.039 434 K HN 0.556 nan 8.250 nan 0.000 0.470 435 E N 2.686 122.857 120.200 -0.048 0.000 2.151 435 E HA 0.140 4.490 4.350 -0.001 0.000 0.275 435 E C -0.722 175.863 176.600 -0.025 0.000 0.936 435 E CA -0.634 55.748 56.400 -0.031 0.000 0.777 435 E CB 1.654 31.337 29.700 -0.029 0.000 1.108 435 E HN 0.664 nan 8.360 nan 0.000 0.401 436 T N 0.939 115.481 114.554 -0.020 0.000 3.732 436 T HA 0.298 4.647 4.350 -0.001 0.000 0.234 436 T C 0.811 175.500 174.700 -0.018 0.000 1.146 436 T CA -0.438 61.651 62.100 -0.018 0.000 1.454 436 T CB -0.421 68.435 68.868 -0.020 0.000 0.910 436 T HN 0.619 nan 8.240 nan 0.000 0.640 437 L N -0.699 120.515 121.223 -0.015 0.000 3.412 437 L HA -0.279 4.061 4.340 -0.001 0.000 0.253 437 L C 1.472 178.334 176.870 -0.012 0.000 4.367 437 L CA 2.106 56.935 54.840 -0.019 0.000 0.793 437 L CB -2.544 39.490 42.059 -0.041 0.000 3.488 437 L HN 0.775 nan 8.230 nan 0.000 0.786 438 T N 0.350 114.893 114.554 -0.018 0.000 2.726 438 T HA 0.576 4.925 4.350 -0.001 0.000 0.294 438 T C -0.138 174.577 174.700 0.026 0.000 1.013 438 T CA -0.659 61.442 62.100 0.002 0.000 0.996 438 T CB 1.247 70.106 68.868 -0.016 0.000 1.016 438 T HN 0.250 nan 8.240 nan 0.000 0.529 439 L N 0.530 121.798 121.223 0.075 0.000 2.362 439 L HA 0.775 5.114 4.340 -0.001 0.000 0.271 439 L C -0.316 176.687 176.870 0.221 0.000 1.002 439 L CA -1.059 53.860 54.840 0.132 0.000 0.818 439 L CB 2.017 44.174 42.059 0.162 0.000 1.298 439 L HN 0.772 nan 8.230 nan 0.000 0.420 440 K N 3.553 124.004 120.400 0.085 0.000 2.582 440 K HA 0.394 4.713 4.320 -0.001 0.000 0.259 440 K C -2.869 173.534 176.600 -0.328 0.000 0.973 440 K CA -1.104 55.092 56.287 -0.153 0.000 0.880 440 K CB 2.305 34.752 32.500 -0.087 0.000 1.310 440 K HN 0.051 nan 8.250 nan 0.000 0.443 441 P HA 0.022 nan 4.420 nan 0.000 0.266 441 P C -1.257 175.923 177.300 -0.199 0.000 1.195 441 P CA -0.058 62.752 63.100 -0.484 0.000 0.768 441 P CB 0.683 31.984 31.700 -0.665 0.000 0.838 442 E N 1.504 121.666 120.200 -0.064 0.000 2.199 442 E HA 0.446 4.795 4.350 -0.001 0.000 0.269 442 E C 0.578 177.242 176.600 0.106 0.000 0.899 442 E CA -0.615 55.782 56.400 -0.006 0.000 0.772 442 E CB 0.498 30.186 29.700 -0.019 0.000 1.155 442 E HN 0.666 nan 8.360 nan 0.000 0.408 443 G N 3.771 112.599 108.800 0.046 0.000 2.148 443 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.254 443 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.254 443 G C -0.212 174.656 174.900 -0.053 0.000 0.981 443 G CA 0.258 45.399 45.100 0.069 0.000 0.670 443 G HN 0.482 nan 8.290 nan 0.000 0.528 444 F N 2.340 121.958 119.950 -0.554 0.000 2.502 444 F HA 0.527 5.053 4.527 -0.001 0.000 0.371 444 F C 0.527 176.028 175.800 -0.498 0.000 1.083 444 F CA -1.008 56.338 58.000 -1.090 0.000 1.174 444 F CB 0.713 39.082 39.000 -1.052 0.000 1.096 444 F HN 0.565 nan 8.300 nan 0.000 0.545 445 V N 6.169 125.732 119.914 -0.585 0.000 2.823 445 V HA 0.913 5.032 4.120 -0.001 0.000 0.312 445 V C -0.764 175.105 176.094 -0.374 0.000 1.072 445 V CA -0.554 61.490 62.300 -0.426 0.000 0.937 445 V CB 0.973 32.725 31.823 -0.117 0.000 1.013 445 V HN 0.847 nan 8.190 nan 0.000 0.430 446 V N 0.501 120.253 119.914 -0.269 0.000 3.167 446 V HA 0.763 4.882 4.120 -0.001 0.000 0.310 446 V C -0.741 175.254 176.094 -0.164 0.000 1.207 446 V CA -1.067 61.194 62.300 -0.064 0.000 1.059 446 V CB 2.158 33.864 31.823 -0.194 0.000 1.079 446 V HN 1.005 nan 8.190 nan 0.000 0.446 447 K N 0.617 120.894 120.400 -0.205 0.000 2.316 447 K HA 0.865 5.185 4.320 -0.001 0.000 0.251 447 K C -0.868 175.592 176.600 -0.233 0.000 0.934 447 K CA -0.396 55.696 56.287 -0.325 0.000 0.802 447 K CB 2.206 34.463 32.500 -0.404 0.000 1.171 447 K HN 1.179 nan 8.250 nan 0.000 0.426 448 A N 2.926 125.544 122.820 -0.336 0.000 2.330 448 A HA 0.459 4.778 4.320 -0.001 0.000 0.313 448 A C -1.105 176.390 177.584 -0.149 0.000 1.124 448 A CA -0.804 50.992 52.037 -0.401 0.000 0.774 448 A CB 0.683 19.222 19.000 -0.768 0.000 1.198 448 A HN 0.654 nan 8.150 nan 0.000 0.465 449 K N 1.536 121.882 120.400 -0.090 0.000 2.263 449 K HA 0.396 4.715 4.320 -0.001 0.000 0.272 449 K C 0.168 176.808 176.600 0.067 0.000 1.033 449 K CA -0.112 56.175 56.287 0.001 0.000 0.884 449 K CB 1.608 34.087 32.500 -0.034 0.000 1.107 449 K HN 0.627 nan 8.250 nan 0.000 0.460 450 S N 2.284 118.044 115.700 0.100 0.000 2.537 450 S HA 0.006 4.475 4.470 -0.001 0.000 0.286 450 S C 0.683 175.215 174.600 -0.114 0.000 1.299 450 S CA -0.076 58.087 58.200 -0.062 0.000 1.067 450 S CB 0.386 63.570 63.200 -0.028 0.000 0.864 450 S HN 0.545 nan 8.310 nan 0.000 0.494 451 K N 2.539 122.822 120.400 -0.195 0.000 2.525 451 K HA 0.101 4.421 4.320 -0.001 0.000 0.192 451 K C 0.169 176.711 176.600 -0.097 0.000 1.029 451 K CA 0.020 56.231 56.287 -0.127 0.000 1.029 451 K CB 0.040 32.455 32.500 -0.142 0.000 0.814 451 K HN 0.536 nan 8.250 nan 0.000 0.503 452 K N 0.372 120.712 120.400 -0.100 0.000 3.192 452 K HA -0.183 4.136 4.320 -0.001 0.000 0.278 452 K C -0.635 175.948 176.600 -0.028 0.000 1.164 452 K CA 0.726 56.980 56.287 -0.055 0.000 0.816 452 K CB -2.176 30.301 32.500 -0.038 0.000 1.256 452 K HN 0.273 nan 8.250 nan 0.000 0.497 453 I N 2.136 122.704 120.570 -0.004 0.000 2.371 453 I HA 0.134 4.303 4.170 -0.001 0.000 0.290 453 I C -1.571 174.620 176.117 0.124 0.000 1.028 453 I CA -2.017 59.297 61.300 0.022 0.000 1.345 453 I CB 0.738 38.668 38.000 -0.117 0.000 1.407 453 I HN -0.119 nan 8.210 nan 0.000 0.501 454 P HA 0.234 nan 4.420 nan 0.000 0.274 454 P C -0.746 176.602 177.300 0.080 0.000 1.256 454 P CA -0.435 62.693 63.100 0.046 0.000 0.795 454 P CB 0.730 32.442 31.700 0.020 0.000 1.038 455 L N -0.292 120.941 121.223 0.016 0.000 2.260 455 L HA 0.823 5.162 4.340 -0.001 0.000 0.265 455 L C 0.637 177.512 176.870 0.009 0.000 1.015 455 L CA -0.465 54.376 54.840 0.001 0.000 0.826 455 L CB 1.083 43.093 42.059 -0.081 0.000 1.373 455 L HN 0.593 nan 8.230 nan 0.000 0.450 456 G N -1.487 107.318 108.800 0.010 0.000 2.730 456 G HA2 0.567 4.526 3.960 -0.001 0.000 0.289 456 G HA3 0.567 4.526 3.960 -0.001 0.000 0.289 456 G C -0.856 174.050 174.900 0.011 0.000 1.341 456 G CA -0.353 44.757 45.100 0.016 0.000 0.932 456 G HN 0.796 nan 8.290 nan 0.000 0.481 457 G N -0.960 107.850 108.800 0.016 0.000 2.406 457 G HA2 0.480 4.439 3.960 -0.001 0.000 0.251 457 G HA3 0.480 4.439 3.960 -0.001 0.000 0.251 457 G C -0.099 174.815 174.900 0.023 0.000 1.271 457 G CA -0.088 45.022 45.100 0.016 0.000 0.859 457 G HN 0.620 nan 8.290 nan 0.000 0.540 458 I N 0.000 120.582 120.570 0.021 0.000 2.984 458 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 458 I CA 0.000 61.317 61.300 0.028 0.000 1.566 458 I CB 0.000 38.014 38.000 0.023 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494