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 2hpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR 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 KKIPLGG 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 0.000 174.635 174.700 -0.108 0.000 1.109 1 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 1 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 2 I N 2.388 122.899 120.570 -0.098 0.000 2.845 2 I HA 0.162 4.333 4.170 0.002 0.000 0.290 2 I C 0.926 176.966 176.117 -0.128 0.000 1.202 2 I CA 0.756 61.982 61.300 -0.123 0.000 1.406 2 I CB -0.211 37.750 38.000 -0.065 0.000 1.383 2 I HN 0.484 nan 8.210 nan 0.000 0.549 3 K N 5.363 125.626 120.400 -0.229 0.000 2.245 3 K HA 0.333 4.654 4.320 0.002 0.000 0.234 3 K C 0.803 177.368 176.600 -0.059 0.000 1.021 3 K CA -0.879 55.300 56.287 -0.180 0.000 0.898 3 K CB 1.264 33.586 32.500 -0.297 0.000 1.163 3 K HN 0.390 nan 8.250 nan 0.000 0.459 4 E N 0.532 120.761 120.200 0.048 0.000 2.076 4 E HA -0.033 4.318 4.350 0.002 0.000 0.190 4 E C 0.075 176.794 176.600 0.200 0.000 0.979 4 E CA 0.426 56.896 56.400 0.116 0.000 0.807 4 E CB 0.090 29.838 29.700 0.081 0.000 0.761 4 E HN 0.569 nan 8.360 nan 0.000 0.454 5 M N 0.552 120.331 119.600 0.298 0.000 4.043 5 M HA -0.132 4.349 4.480 0.002 0.000 0.157 5 M C -2.554 173.833 176.300 0.145 0.000 1.532 5 M CA -0.271 55.157 55.300 0.212 0.000 1.096 5 M CB -0.236 32.470 32.600 0.177 0.000 1.346 5 M HN -0.154 nan 8.290 nan 0.000 0.195 6 P HA 0.409 nan 4.420 nan 0.000 0.273 6 P C -1.573 175.804 177.300 0.128 0.000 1.250 6 P CA -0.215 62.946 63.100 0.102 0.000 0.793 6 P CB 0.666 32.409 31.700 0.073 0.000 1.011 7 Q N 0.589 120.434 119.800 0.076 0.000 2.284 7 Q HA 0.438 4.779 4.340 0.002 0.000 0.269 7 Q C -2.817 173.187 176.000 0.006 0.000 1.026 7 Q CA -1.910 53.940 55.803 0.078 0.000 0.831 7 Q CB 1.425 30.192 28.738 0.048 0.000 1.322 7 Q HN 0.186 nan 8.270 nan 0.000 0.419 8 P HA 0.095 nan 4.420 nan 0.000 0.274 8 P C -0.895 176.365 177.300 -0.066 0.000 1.260 8 P CA -0.492 62.575 63.100 -0.056 0.000 0.793 8 P CB 0.570 32.243 31.700 -0.044 0.000 1.048 9 K N 0.393 120.741 120.400 -0.086 0.000 2.569 9 K HA 0.022 4.343 4.320 0.002 0.000 0.280 9 K C -0.104 176.367 176.600 -0.215 0.000 0.984 9 K CA 0.484 56.664 56.287 -0.177 0.000 1.064 9 K CB -0.136 32.235 32.500 -0.215 0.000 0.866 9 K HN 0.561 nan 8.250 nan 0.000 0.492 10 T N 1.126 115.501 114.554 -0.299 0.000 2.940 10 T HA 0.508 4.859 4.350 0.002 0.000 0.288 10 T C -0.289 174.144 174.700 -0.445 0.000 1.033 10 T CA -0.830 61.144 62.100 -0.210 0.000 1.033 10 T CB 0.702 69.504 68.868 -0.110 0.000 1.079 10 T HN 0.382 nan 8.240 nan 0.000 0.496 11 F N 0.701 120.622 119.950 -0.048 0.000 2.542 11 F HA 0.511 5.039 4.527 0.002 0.000 0.323 11 F C 1.397 177.182 175.800 -0.025 0.000 1.411 11 F CA -1.138 56.844 58.000 -0.029 0.000 1.124 11 F CB 0.075 39.062 39.000 -0.022 0.000 1.331 11 F HN 1.066 nan 8.300 nan 0.000 0.560 12 G N 1.439 110.276 108.800 0.062 0.000 2.903 12 G HA2 -0.172 3.789 3.960 0.002 0.000 0.332 12 G HA3 -0.172 3.789 3.960 0.002 0.000 0.332 12 G C 0.769 175.701 174.900 0.053 0.000 0.190 12 G CA 1.309 46.432 45.100 0.038 0.000 1.231 12 G HN 0.804 nan 8.290 nan 0.000 0.363 13 E N -0.117 120.105 120.200 0.038 0.000 4.798 13 E HA -0.277 4.075 4.350 0.002 0.000 0.165 13 E C 1.908 178.532 176.600 0.040 0.000 1.032 13 E CA 1.713 58.133 56.400 0.034 0.000 2.424 13 E CB -1.207 28.513 29.700 0.032 0.000 1.697 13 E HN 0.523 nan 8.360 nan 0.000 0.529 14 L N 0.909 122.168 121.223 0.060 0.000 2.418 14 L HA 0.056 4.397 4.340 0.002 0.000 0.218 14 L C 1.366 178.269 176.870 0.054 0.000 1.125 14 L CA 1.097 55.969 54.840 0.054 0.000 0.835 14 L CB -0.170 41.920 42.059 0.051 0.000 0.953 14 L HN 0.189 nan 8.230 nan 0.000 0.454 15 K N -0.006 120.434 120.400 0.067 0.000 1.721 15 K HA -0.362 3.959 4.320 0.002 0.000 0.121 15 K C 0.577 177.190 176.600 0.023 0.000 1.152 15 K CA 2.231 58.531 56.287 0.021 0.000 0.360 15 K CB -0.951 31.530 32.500 -0.031 0.000 0.626 15 K HN 0.227 nan 8.250 nan 0.000 0.878 16 N N 0.656 119.235 118.700 -0.201 0.000 2.280 16 N HA 0.119 4.860 4.740 0.002 0.000 0.192 16 N C 1.041 176.439 175.510 -0.187 0.000 1.109 16 N CA -0.031 52.837 53.050 -0.303 0.000 0.855 16 N CB 0.200 38.122 38.487 -0.943 0.000 0.974 16 N HN 0.217 nan 8.380 nan 0.000 0.482 17 L N 1.583 122.780 121.223 -0.043 0.000 2.127 17 L HA -0.031 4.310 4.340 0.002 0.000 0.211 17 L C -0.965 175.936 176.870 0.052 0.000 1.089 17 L CA 1.852 56.771 54.840 0.132 0.000 0.757 17 L CB -0.768 41.346 42.059 0.091 0.000 0.899 17 L HN 0.056 nan 8.230 nan 0.000 0.434 18 P HA -0.156 nan 4.420 nan 0.000 0.219 18 P C 1.778 178.991 177.300 -0.146 0.000 1.146 18 P CA 0.877 63.794 63.100 -0.307 0.000 0.808 18 P CB 0.033 31.196 31.700 -0.896 0.000 0.779 19 L N -1.413 119.824 121.223 0.023 0.000 2.191 19 L HA -0.108 4.233 4.340 0.002 0.000 0.212 19 L C 1.961 178.920 176.870 0.148 0.000 1.103 19 L CA 1.658 56.586 54.840 0.148 0.000 0.769 19 L CB -1.227 41.000 42.059 0.281 0.000 0.908 19 L HN 0.040 nan 8.230 nan 0.000 0.438 20 L N -1.074 120.262 121.223 0.189 0.000 2.607 20 L HA 0.068 4.410 4.340 0.002 0.000 0.228 20 L C 0.538 177.440 176.870 0.052 0.000 1.123 20 L CA -0.022 54.885 54.840 0.112 0.000 0.890 20 L CB -0.350 41.788 42.059 0.133 0.000 1.103 20 L HN 0.298 nan 8.230 nan 0.000 0.468 21 N N 0.889 119.603 118.700 0.022 0.000 3.188 21 N HA 0.082 4.823 4.740 0.002 0.000 0.279 21 N C -0.671 174.834 175.510 -0.009 0.000 1.213 21 N CA 0.138 53.185 53.050 -0.004 0.000 1.138 21 N CB 0.282 38.746 38.487 -0.039 0.000 1.417 21 N HN -0.052 nan 8.380 nan 0.000 0.526 22 T N -0.640 113.915 114.554 0.001 0.000 2.865 22 T HA 0.154 4.505 4.350 0.002 0.000 0.294 22 T C 0.400 175.099 174.700 -0.002 0.000 1.119 22 T CA -0.753 61.347 62.100 -0.001 0.000 1.007 22 T CB 1.346 70.215 68.868 0.002 0.000 1.225 22 T HN 0.393 nan 8.240 nan 0.000 0.515 23 D N 0.118 120.515 120.400 -0.005 0.000 2.323 23 D HA -0.022 4.619 4.640 0.002 0.000 0.209 23 D C 0.272 176.567 176.300 -0.008 0.000 0.973 23 D CA 0.443 54.440 54.000 -0.006 0.000 0.874 23 D CB 0.276 41.071 40.800 -0.009 0.000 0.930 23 D HN 0.374 nan 8.370 nan 0.000 0.521 24 K N 0.986 121.380 120.400 -0.009 0.000 2.724 24 K HA 0.254 4.575 4.320 0.002 0.000 0.198 24 K C -2.075 174.522 176.600 -0.005 0.000 1.099 24 K CA -1.590 54.690 56.287 -0.011 0.000 1.025 24 K CB 1.956 34.445 32.500 -0.018 0.000 1.509 24 K HN -0.071 nan 8.250 nan 0.000 0.564 25 P HA -0.123 nan 4.420 nan 0.000 0.217 25 P C 1.290 178.574 177.300 -0.027 0.000 1.151 25 P CA 0.584 63.673 63.100 -0.018 0.000 0.828 25 P CB 0.318 32.006 31.700 -0.021 0.000 0.788 26 V N -0.044 119.867 119.914 -0.004 0.000 2.358 26 V HA -0.252 3.870 4.120 0.002 0.000 0.246 26 V C 2.438 178.552 176.094 0.034 0.000 1.047 26 V CA 1.844 64.151 62.300 0.012 0.000 1.035 26 V CB -1.349 30.506 31.823 0.055 0.000 0.658 26 V HN 0.141 nan 8.190 nan 0.000 0.452 27 Q N -0.247 119.582 119.800 0.049 0.000 2.224 27 Q HA -0.086 4.255 4.340 0.002 0.000 0.203 27 Q C 2.337 178.361 176.000 0.040 0.000 0.970 27 Q CA 1.470 57.318 55.803 0.074 0.000 0.865 27 Q CB -0.348 28.424 28.738 0.057 0.000 0.922 27 Q HN 0.686 nan 8.270 nan 0.000 0.445 28 A N 0.705 123.532 122.820 0.012 0.000 1.897 28 A HA -0.114 4.208 4.320 0.002 0.000 0.215 28 A C 1.996 179.568 177.584 -0.020 0.000 1.181 28 A CA 0.921 52.958 52.037 -0.000 0.000 0.620 28 A CB -0.499 18.501 19.000 0.000 0.000 0.821 28 A HN 0.284 nan 8.150 nan 0.000 0.443 29 L N -1.122 120.072 121.223 -0.047 0.000 2.141 29 L HA -0.131 4.210 4.340 0.002 0.000 0.209 29 L C 2.698 179.569 176.870 0.002 0.000 1.094 29 L CA 1.093 55.893 54.840 -0.066 0.000 0.763 29 L CB -0.405 41.528 42.059 -0.211 0.000 0.908 29 L HN 0.391 nan 8.230 nan 0.000 0.437 30 M N -0.930 118.682 119.600 0.020 0.000 2.296 30 M HA -0.177 4.304 4.480 0.002 0.000 0.265 30 M C 2.109 178.418 176.300 0.015 0.000 1.064 30 M CA 1.374 56.697 55.300 0.038 0.000 1.109 30 M CB -0.085 32.554 32.600 0.065 0.000 1.396 30 M HN -0.028 nan 8.290 nan 0.000 0.430 31 K N 0.775 121.174 120.400 -0.001 0.000 2.062 31 K HA 0.069 4.390 4.320 0.002 0.000 0.205 31 K C 1.541 178.099 176.600 -0.070 0.000 1.051 31 K CA 1.143 57.418 56.287 -0.019 0.000 0.941 31 K CB -0.321 32.173 32.500 -0.009 0.000 0.719 31 K HN 0.264 nan 8.250 nan 0.000 0.440 32 I N 0.219 120.713 120.570 -0.126 0.000 2.226 32 I HA -0.287 3.884 4.170 0.002 0.000 0.245 32 I C 2.108 178.005 176.117 -0.367 0.000 1.100 32 I CA 1.320 62.444 61.300 -0.292 0.000 1.374 32 I CB -0.321 37.432 38.000 -0.412 0.000 1.057 32 I HN 0.110 nan 8.210 nan 0.000 0.413 33 A N 0.179 122.889 122.820 -0.183 0.000 1.972 33 A HA -0.228 4.093 4.320 0.002 0.000 0.219 33 A C 1.947 179.529 177.584 -0.003 0.000 1.169 33 A CA 1.861 53.907 52.037 0.016 0.000 0.635 33 A CB -0.508 18.618 19.000 0.210 0.000 0.810 33 A HN 0.338 nan 8.150 nan 0.000 0.446 34 D N -0.149 120.239 120.400 -0.020 0.000 2.097 34 D HA -0.169 4.472 4.640 0.002 0.000 0.195 34 D C 2.122 178.407 176.300 -0.027 0.000 0.989 34 D CA 1.701 55.695 54.000 -0.009 0.000 0.827 34 D CB -0.275 40.520 40.800 -0.007 0.000 0.966 34 D HN 0.867 nan 8.370 nan 0.000 0.456 35 E N 0.251 120.413 120.200 -0.063 0.000 2.230 35 E HA -0.050 4.301 4.350 0.002 0.000 0.192 35 E C 1.956 178.515 176.600 -0.070 0.000 0.987 35 E CA 0.430 56.794 56.400 -0.061 0.000 0.841 35 E CB -0.196 29.462 29.700 -0.071 0.000 0.783 35 E HN 0.257 nan 8.360 nan 0.000 0.481 36 L N 0.361 121.514 121.223 -0.116 0.000 2.554 36 L HA 0.335 4.676 4.340 0.002 0.000 0.225 36 L C 1.117 178.001 176.870 0.023 0.000 1.104 36 L CA 0.245 55.039 54.840 -0.076 0.000 0.866 36 L CB 0.133 42.080 42.059 -0.185 0.000 1.047 36 L HN 0.376 nan 8.230 nan 0.000 0.468 37 G N 1.626 110.455 108.800 0.047 0.000 2.660 37 G HA2 -0.253 3.708 3.960 0.002 0.000 0.247 37 G HA3 -0.253 3.708 3.960 0.002 0.000 0.247 37 G C 0.500 175.487 174.900 0.146 0.000 1.328 37 G CA 0.024 45.177 45.100 0.088 0.000 0.884 37 G HN 0.451 nan 8.290 nan 0.000 0.531 38 E N -0.758 119.503 120.200 0.102 0.000 2.455 38 E HA 0.073 4.424 4.350 0.002 0.000 0.202 38 E C 1.150 177.755 176.600 0.009 0.000 1.045 38 E CA 1.395 57.835 56.400 0.067 0.000 0.872 38 E CB 0.487 30.215 29.700 0.047 0.000 0.792 38 E HN 0.998 nan 8.360 nan 0.000 0.542 39 I N 0.049 120.630 120.570 0.019 0.000 2.743 39 I HA 0.401 4.572 4.170 0.002 0.000 0.292 39 I C -1.846 174.320 176.117 0.081 0.000 1.343 39 I CA -1.277 59.951 61.300 -0.119 0.000 1.038 39 I CB 1.483 39.222 38.000 -0.434 0.000 1.311 39 I HN 0.065 nan 8.210 nan 0.000 0.426 40 F N 4.872 124.812 119.950 -0.016 0.000 2.654 40 F HA 0.554 5.082 4.527 0.002 0.000 0.308 40 F C -1.404 174.461 175.800 0.109 0.000 1.108 40 F CA -1.028 56.995 58.000 0.038 0.000 0.957 40 F CB 1.111 40.149 39.000 0.062 0.000 1.309 40 F HN 0.326 nan 8.300 nan 0.000 0.446 41 K N 2.311 122.879 120.400 0.279 0.000 2.276 41 K HA 0.482 4.803 4.320 0.002 0.000 0.283 41 K C -2.008 174.829 176.600 0.395 0.000 1.044 41 K CA -0.399 56.020 56.287 0.220 0.000 0.944 41 K CB 0.822 33.410 32.500 0.146 0.000 1.012 41 K HN 0.734 nan 8.250 nan 0.000 0.472 42 F N 2.992 123.083 119.950 0.236 0.000 2.529 42 F HA 0.318 4.846 4.527 0.002 0.000 0.320 42 F C -0.926 174.975 175.800 0.168 0.000 1.118 42 F CA -0.577 57.587 58.000 0.273 0.000 0.915 42 F CB 1.787 41.030 39.000 0.405 0.000 1.161 42 F HN 0.588 nan 8.300 nan 0.000 0.445 43 E N 4.323 124.418 120.200 -0.175 0.000 2.248 43 E HA 0.780 5.131 4.350 0.002 0.000 0.267 43 E C -1.669 174.859 176.600 -0.121 0.000 0.877 43 E CA -0.871 55.501 56.400 -0.047 0.000 0.759 43 E CB 1.833 31.504 29.700 -0.049 0.000 1.182 43 E HN 0.817 nan 8.360 nan 0.000 0.418 44 A N 4.021 126.868 122.820 0.045 0.000 2.485 44 A HA 0.716 5.037 4.320 0.002 0.000 0.292 44 A C -2.624 174.992 177.584 0.054 0.000 1.147 44 A CA -1.675 50.402 52.037 0.067 0.000 0.750 44 A CB 1.375 20.492 19.000 0.194 0.000 1.331 44 A HN 0.530 nan 8.150 nan 0.000 0.419 45 P HA 0.244 nan 4.420 nan 0.000 0.265 45 P C 0.899 178.224 177.300 0.042 0.000 1.222 45 P CA 1.781 64.904 63.100 0.039 0.000 0.767 45 P CB 0.592 32.315 31.700 0.039 0.000 0.801 46 G N 3.960 112.781 108.800 0.034 0.000 2.358 46 G HA2 -0.224 3.737 3.960 0.002 0.000 0.224 46 G HA3 -0.224 3.737 3.960 0.002 0.000 0.224 46 G C 0.152 175.071 174.900 0.032 0.000 1.073 46 G CA 0.159 45.277 45.100 0.030 0.000 0.635 46 G HN 0.812 nan 8.290 nan 0.000 0.509 47 R N -0.663 119.866 120.500 0.048 0.000 2.892 47 R HA 0.846 5.187 4.340 0.002 0.000 0.265 47 R C -1.146 175.199 176.300 0.075 0.000 1.025 47 R CA -0.902 55.229 56.100 0.052 0.000 0.982 47 R CB 2.360 32.691 30.300 0.051 0.000 1.185 47 R HN 0.364 nan 8.270 nan 0.000 0.484 48 V N 1.052 121.005 119.914 0.065 0.000 2.638 48 V HA 0.522 4.643 4.120 0.002 0.000 0.306 48 V C -0.835 175.293 176.094 0.057 0.000 1.052 48 V CA -0.552 61.795 62.300 0.077 0.000 0.885 48 V CB 2.204 34.057 31.823 0.050 0.000 0.999 48 V HN 0.963 nan 8.190 nan 0.000 0.424 49 T N 4.638 119.240 114.554 0.080 0.000 2.893 49 T HA 0.595 4.946 4.350 0.002 0.000 0.293 49 T C -0.537 174.089 174.700 -0.124 0.000 1.027 49 T CA -0.770 61.280 62.100 -0.084 0.000 0.988 49 T CB 1.804 70.548 68.868 -0.206 0.000 1.043 49 T HN 0.558 nan 8.240 nan 0.000 0.461 50 R N 1.294 121.640 120.500 -0.257 0.000 2.445 50 R HA 0.513 4.854 4.340 0.002 0.000 0.308 50 R C -1.308 174.694 176.300 -0.496 0.000 0.961 50 R CA -0.749 55.198 56.100 -0.255 0.000 0.862 50 R CB 1.339 31.525 30.300 -0.189 0.000 1.144 50 R HN 0.561 nan 8.270 nan 0.000 0.447 51 Y N 2.744 122.674 120.300 -0.617 0.000 2.331 51 Y HA 0.338 4.889 4.550 0.002 0.000 0.338 51 Y C 0.115 175.687 175.900 -0.546 0.000 0.992 51 Y CA -0.602 57.087 58.100 -0.686 0.000 1.121 51 Y CB 1.231 39.026 38.460 -1.107 0.000 1.184 51 Y HN 0.235 nan 8.280 nan 0.000 0.469 52 L N 2.341 123.401 121.223 -0.272 0.000 2.322 52 L HA 0.424 4.765 4.340 0.002 0.000 0.279 52 L C 0.404 177.199 176.870 -0.125 0.000 1.036 52 L CA -0.234 54.478 54.840 -0.214 0.000 0.807 52 L CB 1.750 43.651 42.059 -0.263 0.000 1.226 52 L HN 0.694 nan 8.230 nan 0.000 0.433 53 S N -0.548 115.118 115.700 -0.056 0.000 2.679 53 S HA 0.084 4.556 4.470 0.002 0.000 0.258 53 S C 0.256 174.869 174.600 0.022 0.000 1.068 53 S CA -0.358 57.841 58.200 -0.001 0.000 1.115 53 S CB 0.799 64.030 63.200 0.053 0.000 1.078 53 S HN 0.765 nan 8.310 nan 0.000 0.603 54 S N 0.892 116.600 115.700 0.014 0.000 2.578 54 S HA 0.444 4.915 4.470 0.002 0.000 0.301 54 S C 0.541 175.167 174.600 0.043 0.000 1.091 54 S CA -0.613 57.613 58.200 0.043 0.000 1.032 54 S CB 1.583 64.807 63.200 0.040 0.000 1.064 54 S HN 0.098 nan 8.310 nan 0.000 0.508 55 Q N 1.040 120.881 119.800 0.069 0.000 2.224 55 Q HA -0.139 4.202 4.340 0.002 0.000 0.203 55 Q C 2.005 178.034 176.000 0.048 0.000 0.970 55 Q CA 1.016 56.865 55.803 0.076 0.000 0.865 55 Q CB -0.202 28.582 28.738 0.078 0.000 0.922 55 Q HN 0.847 nan 8.270 nan 0.000 0.445 56 R N 0.164 120.685 120.500 0.035 0.000 2.083 56 R HA -0.139 4.203 4.340 0.002 0.000 0.237 56 R C 2.297 178.611 176.300 0.023 0.000 1.137 56 R CA 1.489 57.608 56.100 0.033 0.000 0.951 56 R CB -0.250 30.073 30.300 0.038 0.000 0.851 56 R HN 0.339 nan 8.270 nan 0.000 0.434 57 L N -0.090 121.135 121.223 0.004 0.000 2.162 57 L HA -0.018 4.323 4.340 0.002 0.000 0.205 57 L C 2.450 179.262 176.870 -0.097 0.000 1.086 57 L CA 0.499 55.320 54.840 -0.032 0.000 0.778 57 L CB -0.162 41.865 42.059 -0.053 0.000 0.928 57 L HN 0.196 nan 8.230 nan 0.000 0.446 58 I N 0.721 121.238 120.570 -0.089 0.000 2.315 58 I HA -0.278 3.893 4.170 0.002 0.000 0.248 58 I C 2.569 178.611 176.117 -0.126 0.000 1.117 58 I CA 1.209 62.431 61.300 -0.130 0.000 1.404 58 I CB -0.146 37.813 38.000 -0.068 0.000 1.071 58 I HN 0.312 nan 8.210 nan 0.000 0.419 59 K N 0.791 121.161 120.400 -0.050 0.000 2.209 59 K HA -0.203 4.118 4.320 0.002 0.000 0.204 59 K C 1.723 178.237 176.600 -0.143 0.000 1.048 59 K CA 1.499 57.734 56.287 -0.086 0.000 0.940 59 K CB -0.247 32.321 32.500 0.112 0.000 0.729 59 K HN 0.358 nan 8.250 nan 0.000 0.451 60 E N 0.637 120.786 120.200 -0.085 0.000 2.076 60 E HA -0.030 4.322 4.350 0.002 0.000 0.190 60 E C 2.059 178.602 176.600 -0.095 0.000 0.979 60 E CA 0.719 57.100 56.400 -0.032 0.000 0.807 60 E CB -0.035 29.673 29.700 0.013 0.000 0.761 60 E HN 0.487 nan 8.360 nan 0.000 0.454 61 A N 0.219 122.845 122.820 -0.323 0.000 2.070 61 A HA -0.163 4.158 4.320 0.002 0.000 0.220 61 A C 2.061 179.412 177.584 -0.387 0.000 1.159 61 A CA 0.883 52.490 52.037 -0.717 0.000 0.656 61 A CB -0.484 18.106 19.000 -0.683 0.000 0.800 61 A HN 0.376 nan 8.150 nan 0.000 0.453 62 C N 0.563 119.707 119.300 -0.260 0.000 2.573 62 C HA 0.110 4.571 4.460 0.002 0.000 0.273 62 C C 0.709 175.634 174.990 -0.109 0.000 1.346 62 C CA -0.525 58.364 59.018 -0.215 0.000 1.702 62 C CB -1.639 25.787 27.740 -0.523 0.000 1.751 62 C HN 0.529 nan 8.230 nan 0.000 0.583 63 D N 1.207 121.615 120.400 0.015 0.000 2.352 63 D HA 0.046 4.687 4.640 0.002 0.000 0.245 63 D C 1.065 177.423 176.300 0.096 0.000 1.224 63 D CA 0.223 54.266 54.000 0.071 0.000 0.879 63 D CB 0.422 41.281 40.800 0.098 0.000 1.057 63 D HN 0.428 nan 8.370 nan 0.000 0.491 64 E N 1.285 121.514 120.200 0.049 0.000 2.265 64 E HA -0.166 4.185 4.350 0.002 0.000 0.196 64 E C 1.759 178.344 176.600 -0.026 0.000 0.996 64 E CA 0.899 57.308 56.400 0.015 0.000 0.832 64 E CB 0.184 29.892 29.700 0.013 0.000 0.756 64 E HN 0.561 nan 8.360 nan 0.000 0.491 65 S N 0.509 116.195 115.700 -0.023 0.000 2.447 65 S HA -0.093 4.378 4.470 0.002 0.000 0.233 65 S C 1.761 176.285 174.600 -0.127 0.000 1.006 65 S CA 0.619 58.785 58.200 -0.058 0.000 0.957 65 S CB 0.024 63.203 63.200 -0.035 0.000 0.773 65 S HN 0.179 nan 8.310 nan 0.000 0.507 66 R N -1.007 119.392 120.500 -0.167 0.000 2.344 66 R HA 0.445 4.786 4.340 0.002 0.000 0.209 66 R C -0.805 175.057 176.300 -0.731 0.000 0.886 66 R CA 0.079 55.924 56.100 -0.425 0.000 1.040 66 R CB 0.391 30.412 30.300 -0.466 0.000 1.114 66 R HN 0.365 nan 8.270 nan 0.000 0.547 67 F N -0.128 119.715 119.950 -0.179 0.000 2.588 67 F HA 0.380 4.907 4.527 0.001 0.000 0.310 67 F C -0.541 175.064 175.800 -0.325 0.000 1.082 67 F CA -1.378 56.457 58.000 -0.276 0.000 0.929 67 F CB 2.107 40.985 39.000 -0.203 0.000 1.254 67 F HN -0.250 nan 8.300 nan 0.000 0.455 68 D N 0.931 121.114 120.400 -0.363 0.000 2.547 68 D HA 0.242 4.883 4.640 0.002 0.000 0.231 68 D C -1.116 175.045 176.300 -0.232 0.000 1.099 68 D CA -0.854 52.945 54.000 -0.335 0.000 0.901 68 D CB 1.938 42.486 40.800 -0.418 0.000 1.478 68 D HN 0.485 nan 8.370 nan 0.000 0.471 69 K N 1.776 122.136 120.400 -0.068 0.000 2.511 69 K HA -0.012 4.309 4.320 0.002 0.000 0.280 69 K C -0.431 176.271 176.600 0.171 0.000 1.008 69 K CA 0.021 56.308 56.287 -0.001 0.000 1.050 69 K CB 0.189 32.625 32.500 -0.107 0.000 0.889 69 K HN 0.349 nan 8.250 nan 0.000 0.484 70 N N 3.957 122.739 118.700 0.137 0.000 2.473 70 N HA 0.192 4.933 4.740 0.002 0.000 0.291 70 N C -1.094 174.254 175.510 -0.271 0.000 1.083 70 N CA -0.553 52.593 53.050 0.159 0.000 0.951 70 N CB 0.759 39.361 38.487 0.190 0.000 1.164 70 N HN 0.502 nan 8.380 nan 0.000 0.480 71 L N 2.906 123.715 121.223 -0.690 0.000 2.295 71 L HA 0.229 4.570 4.340 0.002 0.000 0.288 71 L C 0.724 177.360 176.870 -0.389 0.000 1.079 71 L CA -0.506 53.910 54.840 -0.706 0.000 0.830 71 L CB 0.004 41.418 42.059 -1.075 0.000 1.200 71 L HN 0.664 nan 8.230 nan 0.000 0.438 72 S N 1.732 117.254 115.700 -0.297 0.000 2.626 72 S HA 0.017 4.488 4.470 0.002 0.000 0.257 72 S C 0.815 175.261 174.600 -0.257 0.000 1.288 72 S CA -0.497 57.572 58.200 -0.219 0.000 0.980 72 S CB 1.076 64.167 63.200 -0.180 0.000 0.975 72 S HN 0.566 nan 8.310 nan 0.000 0.577 73 Q N 0.652 120.307 119.800 -0.241 0.000 2.124 73 Q HA 0.006 4.347 4.340 0.002 0.000 0.202 73 Q C 2.262 177.999 176.000 -0.437 0.000 0.977 73 Q CA 2.069 57.640 55.803 -0.387 0.000 0.850 73 Q CB -1.203 27.351 28.738 -0.307 0.000 0.901 73 Q HN 0.872 nan 8.270 nan 0.000 0.429 74 A N 0.042 122.747 122.820 -0.192 0.000 1.883 74 A HA -0.165 4.156 4.320 0.002 0.000 0.217 74 A C 2.047 179.589 177.584 -0.070 0.000 1.186 74 A CA 1.551 53.563 52.037 -0.041 0.000 0.624 74 A CB -0.826 18.184 19.000 0.017 0.000 0.822 74 A HN 0.444 nan 8.150 nan 0.000 0.444 75 L N -1.086 120.030 121.223 -0.178 0.000 2.201 75 L HA -0.152 4.190 4.340 0.002 0.000 0.212 75 L C 2.449 179.170 176.870 -0.248 0.000 1.105 75 L CA 1.384 56.083 54.840 -0.235 0.000 0.775 75 L CB -0.443 41.384 42.059 -0.386 0.000 0.913 75 L HN 0.378 nan 8.230 nan 0.000 0.440 76 K N -0.553 119.670 120.400 -0.296 0.000 2.211 76 K HA -0.099 4.222 4.320 0.002 0.000 0.203 76 K C 1.993 178.526 176.600 -0.111 0.000 1.050 76 K CA 1.056 57.184 56.287 -0.265 0.000 0.945 76 K CB -0.020 32.272 32.500 -0.346 0.000 0.732 76 K HN 0.090 nan 8.250 nan 0.000 0.451 77 F N 0.318 120.224 119.950 -0.073 0.000 2.234 77 F HA -0.097 4.431 4.527 0.002 0.000 0.296 77 F C 2.153 177.944 175.800 -0.015 0.000 1.089 77 F CA 0.423 58.410 58.000 -0.021 0.000 1.343 77 F CB -0.724 38.266 39.000 -0.017 0.000 1.040 77 F HN -0.264 nan 8.300 nan 0.000 0.498 78 V N 0.006 119.951 119.914 0.052 0.000 2.626 78 V HA -0.223 3.898 4.120 0.002 0.000 0.252 78 V C 2.444 178.214 176.094 -0.539 0.000 1.067 78 V CA 1.487 63.576 62.300 -0.351 0.000 1.081 78 V CB -0.731 30.989 31.823 -0.171 0.000 0.686 78 V HN 0.196 nan 8.190 nan 0.000 0.468 79 R N 0.313 120.649 120.500 -0.272 0.000 2.249 79 R HA -0.192 4.150 4.340 0.002 0.000 0.230 79 R C 1.707 177.891 176.300 -0.192 0.000 1.121 79 R CA 1.487 57.433 56.100 -0.258 0.000 0.997 79 R CB -0.264 29.920 30.300 -0.194 0.000 0.867 79 R HN 0.478 nan 8.270 nan 0.000 0.465 80 D N -0.478 119.896 120.400 -0.043 0.000 2.219 80 D HA -0.141 4.500 4.640 0.002 0.000 0.205 80 D C 1.194 177.568 176.300 0.123 0.000 0.970 80 D CA 1.233 55.308 54.000 0.126 0.000 0.851 80 D CB 0.066 41.107 40.800 0.402 0.000 0.943 80 D HN 0.507 nan 8.370 nan 0.000 0.488 81 F N -2.050 117.909 119.950 0.015 0.000 2.752 81 F HA 0.559 5.088 4.527 0.002 0.000 0.310 81 F C 1.722 177.544 175.800 0.037 0.000 1.097 81 F CA -0.258 57.734 58.000 -0.013 0.000 1.238 81 F CB -0.103 38.830 39.000 -0.111 0.000 1.061 81 F HN -0.125 nan 8.300 nan 0.000 0.591 82 A N 0.919 123.531 122.820 -0.347 0.000 2.195 82 A HA 0.579 4.900 4.320 0.002 0.000 0.210 82 A C 1.845 179.148 177.584 -0.468 0.000 1.165 82 A CA 0.640 52.547 52.037 -0.217 0.000 0.806 82 A CB -1.189 17.643 19.000 -0.280 0.000 0.847 82 A HN 0.821 nan 8.150 nan 0.000 0.482 83 G N 1.162 109.541 108.800 -0.701 0.000 2.582 83 G HA2 -0.343 3.618 3.960 0.002 0.000 0.288 83 G HA3 -0.343 3.618 3.960 0.002 0.000 0.288 83 G C 0.007 174.562 174.900 -0.575 0.000 1.247 83 G CA 0.426 44.904 45.100 -1.037 0.000 0.972 83 G HN 0.939 nan 8.290 nan 0.000 0.557 84 D N 1.420 121.541 120.400 -0.465 0.000 3.060 84 D HA 0.472 5.113 4.640 0.002 0.000 0.245 84 D C 1.055 177.331 176.300 -0.040 0.000 1.274 84 D CA 0.686 54.598 54.000 -0.147 0.000 0.864 84 D CB -0.381 40.402 40.800 -0.029 0.000 1.073 84 D HN 0.839 nan 8.370 nan 0.000 0.473 85 G N -0.063 108.696 108.800 -0.069 0.000 2.651 85 G HA2 0.161 4.122 3.960 0.002 0.000 0.260 85 G HA3 0.161 4.122 3.960 0.002 0.000 0.260 85 G C 0.800 175.759 174.900 0.097 0.000 1.216 85 G CA -0.689 44.426 45.100 0.025 0.000 0.913 85 G HN 0.204 nan 8.290 nan 0.000 0.535 86 L N -0.562 120.741 121.223 0.133 0.000 2.187 86 L HA -0.039 4.303 4.340 0.002 0.000 0.213 86 L C 2.236 179.325 176.870 0.366 0.000 1.100 86 L CA 1.323 56.322 54.840 0.265 0.000 0.765 86 L CB -0.868 41.322 42.059 0.217 0.000 0.904 86 L HN 0.601 nan 8.230 nan 0.000 0.437 87 F N -0.364 119.636 119.950 0.083 0.000 2.317 87 F HA -0.045 4.483 4.527 0.002 0.000 0.293 87 F C 2.104 177.867 175.800 -0.062 0.000 1.085 87 F CA 1.282 59.299 58.000 0.028 0.000 1.390 87 F CB -0.149 38.858 39.000 0.011 0.000 1.077 87 F HN 0.154 nan 8.300 nan 0.000 0.517 88 T N -1.586 112.941 114.554 -0.044 0.000 3.214 88 T HA 0.298 4.649 4.350 0.002 0.000 0.264 88 T C 0.384 174.924 174.700 -0.267 0.000 1.012 88 T CA 0.166 62.118 62.100 -0.246 0.000 0.901 88 T CB -0.812 67.936 68.868 -0.201 0.000 1.070 88 T HN 0.196 nan 8.240 nan 0.000 0.561 89 S N -0.316 115.287 115.700 -0.160 0.000 2.664 89 S HA 0.728 5.199 4.470 0.002 0.000 0.304 89 S C -0.829 173.633 174.600 -0.231 0.000 1.099 89 S CA -1.183 56.936 58.200 -0.134 0.000 1.003 89 S CB 0.932 64.186 63.200 0.090 0.000 1.092 89 S HN 0.489 nan 8.310 nan 0.000 0.525 90 W N 0.736 121.923 121.300 -0.189 0.000 2.303 90 W HA 0.359 5.020 4.660 0.001 0.000 0.334 90 W C 1.621 177.943 176.519 -0.327 0.000 1.197 90 W CA -0.413 56.752 57.345 -0.299 0.000 1.262 90 W CB 0.498 29.622 29.460 -0.561 0.000 1.153 90 W HN 0.764 nan 8.180 nan 0.000 0.596 91 T N 0.260 114.746 114.554 -0.115 0.000 2.803 91 T HA -0.274 4.078 4.350 0.002 0.000 0.269 91 T C 1.127 175.882 174.700 0.092 0.000 1.052 91 T CA 2.057 63.946 62.100 -0.352 0.000 1.136 91 T CB -0.448 68.213 68.868 -0.346 0.000 0.864 91 T HN 0.565 nan 8.240 nan 0.000 0.467 92 H N 0.079 119.210 119.070 0.101 0.000 2.539 92 H HA 0.443 5.000 4.556 0.002 0.000 0.267 92 H C 0.580 175.994 175.328 0.143 0.000 0.982 92 H CA -0.348 55.765 56.048 0.108 0.000 1.146 92 H CB -0.177 29.608 29.762 0.037 0.000 1.382 92 H HN 0.291 nan 8.280 nan 0.000 0.577 93 E N 1.943 122.177 120.200 0.055 0.000 2.360 93 E HA -0.025 4.326 4.350 0.002 0.000 0.269 93 E C 0.871 177.580 176.600 0.182 0.000 1.022 93 E CA -0.291 56.172 56.400 0.106 0.000 0.887 93 E CB 1.190 30.973 29.700 0.139 0.000 0.990 93 E HN 0.393 nan 8.360 nan 0.000 0.426 94 K N 3.169 123.650 120.400 0.136 0.000 2.057 94 K HA -0.198 4.123 4.320 0.002 0.000 0.207 94 K C 1.145 177.820 176.600 0.125 0.000 1.049 94 K CA 1.317 57.680 56.287 0.128 0.000 0.931 94 K CB 0.120 32.673 32.500 0.088 0.000 0.714 94 K HN 0.349 nan 8.250 nan 0.000 0.440 95 N N 0.041 118.810 118.700 0.116 0.000 2.381 95 N HA -0.159 4.583 4.740 0.002 0.000 0.182 95 N C 1.106 176.672 175.510 0.092 0.000 1.025 95 N CA 0.881 53.985 53.050 0.090 0.000 0.888 95 N CB -0.261 38.278 38.487 0.086 0.000 0.965 95 N HN 0.387 nan 8.380 nan 0.000 0.438 96 W N 2.343 123.681 121.300 0.064 0.000 2.380 96 W HA -0.122 4.539 4.660 0.001 0.000 0.317 96 W C 1.849 178.435 176.519 0.113 0.000 1.196 96 W CA 1.510 58.901 57.345 0.076 0.000 1.307 96 W CB -0.108 29.384 29.460 0.053 0.000 1.157 96 W HN -0.064 nan 8.180 nan 0.000 0.483 97 K N 0.248 120.677 120.400 0.049 0.000 2.063 97 K HA -0.252 4.069 4.320 0.002 0.000 0.208 97 K C 2.029 178.560 176.600 -0.114 0.000 1.048 97 K CA 1.969 58.216 56.287 -0.066 0.000 0.928 97 K CB -0.507 32.091 32.500 0.164 0.000 0.713 97 K HN 0.146 nan 8.250 nan 0.000 0.442 98 K N 1.013 121.384 120.400 -0.049 0.000 2.031 98 K HA -0.070 4.252 4.320 0.002 0.000 0.205 98 K C 2.229 178.790 176.600 -0.066 0.000 1.049 98 K CA 1.140 57.410 56.287 -0.028 0.000 0.939 98 K CB -0.129 32.377 32.500 0.010 0.000 0.717 98 K HN 0.162 nan 8.250 nan 0.000 0.438 99 A N 0.168 122.925 122.820 -0.104 0.000 1.898 99 A HA -0.203 4.118 4.320 0.002 0.000 0.216 99 A C 1.985 179.481 177.584 -0.147 0.000 1.181 99 A CA 1.916 53.898 52.037 -0.091 0.000 0.620 99 A CB -0.990 17.961 19.000 -0.081 0.000 0.819 99 A HN 0.620 nan 8.150 nan 0.000 0.442 100 H N 0.625 119.423 119.070 -0.453 0.000 2.290 100 H HA -0.142 4.415 4.556 0.002 0.000 0.298 100 H C 1.958 177.156 175.328 -0.217 0.000 1.087 100 H CA 2.320 58.083 56.048 -0.475 0.000 1.291 100 H CB -0.082 29.014 29.762 -1.111 0.000 1.369 100 H HN 0.420 nan 8.280 nan 0.000 0.492 101 N N 0.093 118.708 118.700 -0.142 0.000 2.166 101 N HA -0.113 4.628 4.740 0.002 0.000 0.186 101 N C 2.100 177.567 175.510 -0.071 0.000 1.019 101 N CA 1.480 54.484 53.050 -0.077 0.000 0.856 101 N CB -0.149 38.336 38.487 -0.002 0.000 0.993 101 N HN 0.472 nan 8.380 nan 0.000 0.426 102 I N 0.512 121.054 120.570 -0.046 0.000 2.233 102 I HA -0.156 4.015 4.170 0.002 0.000 0.243 102 I C 1.925 178.049 176.117 0.012 0.000 1.093 102 I CA 0.784 62.080 61.300 -0.006 0.000 1.380 102 I CB -0.095 37.917 38.000 0.019 0.000 1.067 102 I HN 0.017 nan 8.210 nan 0.000 0.413 103 L N -0.293 120.950 121.223 0.033 0.000 2.240 103 L HA -0.135 4.206 4.340 0.002 0.000 0.211 103 L C 2.426 179.379 176.870 0.138 0.000 1.106 103 L CA 0.327 55.257 54.840 0.150 0.000 0.793 103 L CB -0.294 41.940 42.059 0.292 0.000 0.927 103 L HN 0.232 nan 8.230 nan 0.000 0.446 104 L N 1.247 122.445 121.223 -0.041 0.000 1.997 104 L HA -0.189 4.152 4.340 0.002 0.000 0.216 104 L C -0.265 176.618 176.870 0.022 0.000 1.074 104 L CA 2.346 57.148 54.840 -0.065 0.000 0.763 104 L CB -1.373 40.546 42.059 -0.234 0.000 0.890 104 L HN 0.154 nan 8.230 nan 0.000 0.434 105 P HA -0.088 nan 4.420 nan 0.000 0.222 105 P C 1.388 178.654 177.300 -0.057 0.000 1.147 105 P CA 1.345 64.425 63.100 -0.033 0.000 0.790 105 P CB -0.014 31.649 31.700 -0.063 0.000 0.780 106 S N -1.287 114.375 115.700 -0.063 0.000 2.522 106 S HA 0.074 4.545 4.470 0.002 0.000 0.227 106 S C 0.977 175.502 174.600 -0.126 0.000 0.986 106 S CA 0.501 58.615 58.200 -0.142 0.000 0.929 106 S CB -0.624 62.488 63.200 -0.148 0.000 0.769 106 S HN 0.118 nan 8.310 nan 0.000 0.529 107 F N 2.128 122.112 119.950 0.057 0.000 2.639 107 F HA 0.272 4.800 4.527 0.002 0.000 0.302 107 F C 1.266 177.101 175.800 0.059 0.000 1.097 107 F CA -0.673 57.375 58.000 0.080 0.000 1.294 107 F CB 0.003 39.003 39.000 0.001 0.000 1.027 107 F HN 0.032 nan 8.300 nan 0.000 0.550 108 S N -0.834 114.959 115.700 0.154 0.000 2.600 108 S HA 0.048 4.520 4.470 0.002 0.000 0.265 108 S C 1.298 175.944 174.600 0.077 0.000 1.325 108 S CA -0.494 57.760 58.200 0.090 0.000 1.002 108 S CB 1.110 64.326 63.200 0.026 0.000 0.921 108 S HN 0.255 nan 8.310 nan 0.000 0.554 109 Q N 0.409 120.251 119.800 0.069 0.000 2.124 109 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 109 Q C 2.075 178.089 176.000 0.024 0.000 0.977 109 Q CA 1.786 57.635 55.803 0.078 0.000 0.850 109 Q CB -0.424 28.374 28.738 0.100 0.000 0.901 109 Q HN 0.754 nan 8.270 nan 0.000 0.429 110 Q N -0.546 119.238 119.800 -0.027 0.000 2.124 110 Q HA -0.042 4.299 4.340 0.002 0.000 0.202 110 Q C 1.901 177.764 176.000 -0.228 0.000 0.977 110 Q CA 1.469 57.199 55.803 -0.122 0.000 0.850 110 Q CB -0.490 28.191 28.738 -0.096 0.000 0.901 110 Q HN 0.510 nan 8.270 nan 0.000 0.429 111 A N 0.440 123.142 122.820 -0.197 0.000 2.172 111 A HA -0.091 4.230 4.320 0.002 0.000 0.216 111 A C 1.913 179.224 177.584 -0.455 0.000 1.154 111 A CA 0.746 52.593 52.037 -0.318 0.000 0.701 111 A CB -0.277 18.581 19.000 -0.237 0.000 0.789 111 A HN 0.180 nan 8.150 nan 0.000 0.465 112 M N -0.095 119.338 119.600 -0.277 0.000 2.279 112 M HA -0.097 4.384 4.480 0.002 0.000 0.264 112 M C 1.633 177.692 176.300 -0.403 0.000 1.062 112 M CA 1.233 56.375 55.300 -0.263 0.000 1.099 112 M CB -1.086 31.365 32.600 -0.248 0.000 1.394 112 M HN 0.413 nan 8.290 nan 0.000 0.426 113 K N -0.345 119.663 120.400 -0.653 0.000 2.211 113 K HA -0.087 4.234 4.320 0.002 0.000 0.204 113 K C 2.027 178.415 176.600 -0.353 0.000 1.047 113 K CA 1.262 57.142 56.287 -0.679 0.000 0.935 113 K CB -0.384 31.666 32.500 -0.750 0.000 0.728 113 K HN 0.480 nan 8.250 nan 0.000 0.452 114 G N -0.441 108.095 108.800 -0.440 0.000 2.494 114 G HA2 -0.147 3.815 3.960 0.002 0.000 0.216 114 G HA3 -0.147 3.815 3.960 0.002 0.000 0.216 114 G C 0.827 175.563 174.900 -0.273 0.000 1.140 114 G CA 0.183 45.061 45.100 -0.369 0.000 0.801 114 G HN 0.195 nan 8.290 nan 0.000 0.536 115 Y N -0.294 119.976 120.300 -0.050 0.000 2.482 115 Y HA 0.180 4.731 4.550 0.002 0.000 0.270 115 Y C 2.207 178.083 175.900 -0.040 0.000 1.152 115 Y CA -0.641 57.428 58.100 -0.052 0.000 1.292 115 Y CB -0.681 37.714 38.460 -0.109 0.000 1.070 115 Y HN 0.335 nan 8.280 nan 0.000 0.528 116 H N 0.317 119.405 119.070 0.029 0.000 2.293 116 H HA -0.170 4.387 4.556 0.002 0.000 0.300 116 H C 2.169 177.551 175.328 0.090 0.000 1.082 116 H CA 1.570 57.684 56.048 0.110 0.000 1.308 116 H CB 0.050 29.908 29.762 0.161 0.000 1.375 116 H HN 0.308 nan 8.280 nan 0.000 0.495 117 A N 1.180 124.015 122.820 0.026 0.000 1.908 117 A HA -0.196 4.125 4.320 0.002 0.000 0.218 117 A C 2.710 180.267 177.584 -0.045 0.000 1.181 117 A CA 1.932 53.956 52.037 -0.021 0.000 0.627 117 A CB -0.744 18.276 19.000 0.033 0.000 0.818 117 A HN 0.493 nan 8.150 nan 0.000 0.445 118 M N -1.361 118.237 119.600 -0.004 0.000 2.175 118 M HA -0.097 4.385 4.480 0.002 0.000 0.264 118 M C 2.314 178.601 176.300 -0.021 0.000 1.063 118 M CA 1.473 56.775 55.300 0.003 0.000 1.119 118 M CB -0.416 32.212 32.600 0.047 0.000 1.377 118 M HN 0.420 nan 8.290 nan 0.000 0.415 119 M N -0.703 118.863 119.600 -0.057 0.000 2.200 119 M HA -0.134 4.347 4.480 0.002 0.000 0.265 119 M C 2.145 178.381 176.300 -0.107 0.000 1.066 119 M CA 1.037 56.292 55.300 -0.075 0.000 1.127 119 M CB -0.388 32.156 32.600 -0.094 0.000 1.379 119 M HN 0.086 nan 8.290 nan 0.000 0.420 120 V N 0.734 120.534 119.914 -0.191 0.000 2.407 120 V HA -0.285 3.837 4.120 0.002 0.000 0.248 120 V C 2.178 178.224 176.094 -0.081 0.000 1.055 120 V CA 1.989 64.196 62.300 -0.155 0.000 1.049 120 V CB -0.712 31.000 31.823 -0.185 0.000 0.662 120 V HN 0.513 nan 8.190 nan 0.000 0.455 121 D N 0.265 120.632 120.400 -0.055 0.000 2.104 121 D HA -0.179 4.462 4.640 0.002 0.000 0.194 121 D C 1.965 178.258 176.300 -0.012 0.000 0.994 121 D CA 1.527 55.511 54.000 -0.027 0.000 0.830 121 D CB 0.035 40.827 40.800 -0.012 0.000 0.959 121 D HN 0.344 nan 8.370 nan 0.000 0.452 122 I N 0.881 121.457 120.570 0.011 0.000 2.716 122 I HA -0.046 4.125 4.170 0.002 0.000 0.259 122 I C 2.594 178.711 176.117 -0.001 0.000 1.172 122 I CA 0.513 61.850 61.300 0.062 0.000 1.478 122 I CB -1.443 36.628 38.000 0.119 0.000 1.104 122 I HN -0.059 nan 8.210 nan 0.000 0.439 123 A N 0.933 123.728 122.820 -0.042 0.000 1.930 123 A HA -0.102 4.219 4.320 0.002 0.000 0.217 123 A C 2.540 180.032 177.584 -0.153 0.000 1.175 123 A CA 1.475 53.459 52.037 -0.088 0.000 0.627 123 A CB -0.799 18.160 19.000 -0.068 0.000 0.815 123 A HN 0.223 nan 8.150 nan 0.000 0.443 124 V N -0.056 119.779 119.914 -0.132 0.000 2.453 124 V HA -0.273 3.848 4.120 0.002 0.000 0.247 124 V C 2.604 178.568 176.094 -0.218 0.000 1.048 124 V CA 2.055 64.261 62.300 -0.157 0.000 1.049 124 V CB -0.811 30.949 31.823 -0.105 0.000 0.672 124 V HN 0.627 nan 8.190 nan 0.000 0.457 125 Q N -0.638 119.029 119.800 -0.222 0.000 2.096 125 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 125 Q C 2.288 177.863 176.000 -0.707 0.000 0.982 125 Q CA 2.012 57.602 55.803 -0.356 0.000 0.850 125 Q CB -0.353 28.251 28.738 -0.223 0.000 0.901 125 Q HN 0.549 nan 8.270 nan 0.000 0.422 126 L N 0.129 120.866 121.223 -0.810 0.000 1.994 126 L HA -0.166 4.175 4.340 0.002 0.000 0.208 126 L C 2.172 178.542 176.870 -0.832 0.000 1.071 126 L CA 1.444 55.658 54.840 -1.042 0.000 0.745 126 L CB -0.446 41.181 42.059 -0.721 0.000 0.892 126 L HN -0.025 nan 8.230 nan 0.000 0.431 127 V N -0.381 119.237 119.914 -0.493 0.000 2.343 127 V HA -0.319 3.802 4.120 0.002 0.000 0.247 127 V C 2.568 178.603 176.094 -0.099 0.000 1.051 127 V CA 2.091 64.269 62.300 -0.204 0.000 1.036 127 V CB -0.682 31.039 31.823 -0.170 0.000 0.654 127 V HN 0.569 nan 8.190 nan 0.000 0.451 128 Q N -0.341 119.337 119.800 -0.204 0.000 2.167 128 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 128 Q C 2.339 178.265 176.000 -0.123 0.000 0.970 128 Q CA 1.617 57.340 55.803 -0.135 0.000 0.855 128 Q CB -0.187 28.457 28.738 -0.158 0.000 0.911 128 Q HN 0.619 nan 8.270 nan 0.000 0.438 129 K N -0.012 120.236 120.400 -0.254 0.000 2.057 129 K HA -0.180 4.141 4.320 0.002 0.000 0.207 129 K C 1.535 178.182 176.600 0.078 0.000 1.049 129 K CA 1.347 57.534 56.287 -0.166 0.000 0.931 129 K CB 0.012 32.316 32.500 -0.327 0.000 0.714 129 K HN 0.191 nan 8.250 nan 0.000 0.440 130 W N 1.909 123.114 121.300 -0.159 0.000 2.418 130 W HA 0.001 4.662 4.660 0.002 0.000 0.292 130 W C 1.899 178.409 176.519 -0.016 0.000 1.213 130 W CA 0.257 57.477 57.345 -0.208 0.000 1.283 130 W CB -0.631 28.513 29.460 -0.528 0.000 1.119 130 W HN 0.176 nan 8.180 nan 0.000 0.542 131 E N 0.265 120.702 120.200 0.395 0.000 2.171 131 E HA -0.204 4.147 4.350 0.002 0.000 0.197 131 E C 1.676 178.353 176.600 0.127 0.000 0.997 131 E CA 1.270 57.841 56.400 0.284 0.000 0.810 131 E CB -0.321 29.466 29.700 0.146 0.000 0.738 131 E HN 0.367 nan 8.360 nan 0.000 0.467 132 R N 0.014 120.560 120.500 0.076 0.000 2.359 132 R HA 0.219 4.560 4.340 0.002 0.000 0.231 132 R C 0.617 176.924 176.300 0.012 0.000 0.913 132 R CA -0.218 55.898 56.100 0.027 0.000 1.075 132 R CB 0.260 30.560 30.300 0.000 0.000 1.087 132 R HN 0.030 nan 8.270 nan 0.000 0.515 133 L N 1.374 122.604 121.223 0.012 0.000 2.436 133 L HA 0.099 4.440 4.340 0.002 0.000 0.265 133 L C 0.448 177.297 176.870 -0.035 0.000 1.168 133 L CA -0.199 54.621 54.840 -0.034 0.000 0.815 133 L CB 0.416 42.424 42.059 -0.086 0.000 1.109 133 L HN 0.150 nan 8.230 nan 0.000 0.462 134 N N 0.717 119.389 118.700 -0.046 0.000 2.463 134 N HA 0.184 4.925 4.740 0.002 0.000 0.270 134 N C 0.620 176.099 175.510 -0.052 0.000 1.205 134 N CA -0.057 52.970 53.050 -0.038 0.000 0.974 134 N CB 1.559 40.025 38.487 -0.034 0.000 1.197 134 N HN 0.693 nan 8.380 nan 0.000 0.504 135 A N 0.447 123.241 122.820 -0.043 0.000 2.125 135 A HA -0.182 4.139 4.320 0.002 0.000 0.219 135 A C 0.999 178.546 177.584 -0.061 0.000 1.156 135 A CA 1.658 53.664 52.037 -0.052 0.000 0.671 135 A CB -0.620 18.358 19.000 -0.037 0.000 0.794 135 A HN 0.809 nan 8.150 nan 0.000 0.459 136 D N -0.976 119.392 120.400 -0.054 0.000 2.340 136 D HA 0.143 4.784 4.640 0.002 0.000 0.220 136 D C 0.423 176.688 176.300 -0.057 0.000 1.039 136 D CA 0.124 54.096 54.000 -0.047 0.000 0.866 136 D CB 0.097 40.880 40.800 -0.027 0.000 0.913 136 D HN 0.555 nan 8.370 nan 0.000 0.523 137 E N -0.326 119.817 120.200 -0.096 0.000 2.222 137 E HA 0.429 4.780 4.350 0.002 0.000 0.267 137 E C -0.607 175.883 176.600 -0.184 0.000 0.963 137 E CA -0.974 55.339 56.400 -0.146 0.000 0.837 137 E CB 1.104 30.706 29.700 -0.163 0.000 1.183 137 E HN 0.407 nan 8.360 nan 0.000 0.403 138 H N -1.003 117.930 119.070 -0.228 0.000 2.855 138 H HA 0.599 5.156 4.556 0.002 0.000 0.363 138 H C -1.007 174.146 175.328 -0.293 0.000 1.185 138 H CA -0.971 54.885 56.048 -0.319 0.000 1.174 138 H CB 0.715 30.292 29.762 -0.308 0.000 1.857 138 H HN 0.291 nan 8.280 nan 0.000 0.565 139 I N 1.147 121.573 120.570 -0.241 0.000 2.385 139 I HA 0.166 4.338 4.170 0.002 0.000 0.294 139 I C -0.175 175.861 176.117 -0.135 0.000 0.988 139 I CA -0.508 60.585 61.300 -0.346 0.000 1.265 139 I CB 1.465 39.004 38.000 -0.769 0.000 1.388 139 I HN 0.595 nan 8.210 nan 0.000 0.480 140 E N 5.074 125.231 120.200 -0.071 0.000 2.001 140 E HA 0.141 4.492 4.350 0.002 0.000 0.279 140 E C 0.600 177.163 176.600 -0.062 0.000 1.045 140 E CA -0.289 56.082 56.400 -0.048 0.000 0.833 140 E CB 1.516 31.218 29.700 0.002 0.000 1.077 140 E HN 0.457 nan 8.360 nan 0.000 0.397 141 V N 5.149 124.944 119.914 -0.198 0.000 2.244 141 V HA -0.169 3.952 4.120 0.002 0.000 0.244 141 V C -0.989 175.115 176.094 0.016 0.000 1.042 141 V CA 1.549 63.780 62.300 -0.116 0.000 1.006 141 V CB -1.167 30.433 31.823 -0.373 0.000 0.641 141 V HN 0.552 nan 8.190 nan 0.000 0.446 142 P HA -0.123 nan 4.420 nan 0.000 0.218 142 P C 1.420 178.739 177.300 0.031 0.000 1.148 142 P CA 1.300 64.403 63.100 0.006 0.000 0.822 142 P CB 0.059 31.735 31.700 -0.040 0.000 0.784 143 E N -0.589 119.630 120.200 0.032 0.000 2.046 143 E HA -0.134 4.217 4.350 0.002 0.000 0.190 143 E C 1.742 178.387 176.600 0.075 0.000 0.982 143 E CA 1.114 57.538 56.400 0.040 0.000 0.800 143 E CB -0.730 28.989 29.700 0.030 0.000 0.756 143 E HN 0.207 nan 8.360 nan 0.000 0.449 144 D N -0.535 119.956 120.400 0.152 0.000 2.224 144 D HA -0.068 4.573 4.640 0.002 0.000 0.205 144 D C 1.629 178.050 176.300 0.202 0.000 0.965 144 D CA 0.702 54.849 54.000 0.246 0.000 0.852 144 D CB 0.044 41.102 40.800 0.430 0.000 0.947 144 D HN 0.142 nan 8.370 nan 0.000 0.494 145 M N 0.173 119.871 119.600 0.164 0.000 2.319 145 M HA -0.039 4.442 4.480 0.002 0.000 0.265 145 M C 1.934 178.295 176.300 0.102 0.000 1.068 145 M CA 0.928 56.309 55.300 0.135 0.000 1.118 145 M CB -1.152 31.523 32.600 0.124 0.000 1.395 145 M HN -0.109 nan 8.290 nan 0.000 0.435 146 T N 0.278 114.877 114.554 0.074 0.000 2.904 146 T HA -0.032 4.319 4.350 0.002 0.000 0.267 146 T C 2.000 176.716 174.700 0.028 0.000 1.059 146 T CA 0.865 63.011 62.100 0.077 0.000 1.137 146 T CB -0.075 68.840 68.868 0.077 0.000 0.879 146 T HN 0.380 nan 8.240 nan 0.000 0.467 147 R N 0.505 120.966 120.500 -0.066 0.000 2.081 147 R HA 0.001 4.342 4.340 0.002 0.000 0.235 147 R C 2.431 178.608 176.300 -0.205 0.000 1.131 147 R CA 1.109 57.040 56.100 -0.282 0.000 0.960 147 R CB -0.613 29.264 30.300 -0.705 0.000 0.856 147 R HN 0.282 nan 8.270 nan 0.000 0.436 148 L N 0.924 122.158 121.223 0.018 0.000 2.017 148 L HA -0.174 4.167 4.340 0.002 0.000 0.208 148 L C 2.436 179.390 176.870 0.141 0.000 1.073 148 L CA 2.239 57.179 54.840 0.166 0.000 0.745 148 L CB -0.526 41.653 42.059 0.199 0.000 0.894 148 L HN 0.287 nan 8.230 nan 0.000 0.432 149 T N -2.823 111.817 114.554 0.143 0.000 2.896 149 T HA -0.105 4.246 4.350 0.002 0.000 0.263 149 T C 1.982 176.799 174.700 0.195 0.000 1.050 149 T CA 1.250 63.463 62.100 0.188 0.000 1.140 149 T CB -0.762 68.222 68.868 0.194 0.000 0.877 149 T HN 0.362 nan 8.240 nan 0.000 0.457 150 L N 1.035 122.345 121.223 0.145 0.000 2.012 150 L HA -0.098 4.243 4.340 0.002 0.000 0.210 150 L C 2.603 179.613 176.870 0.232 0.000 1.073 150 L CA 1.803 56.713 54.840 0.116 0.000 0.748 150 L CB -0.618 41.405 42.059 -0.060 0.000 0.891 150 L HN 0.204 nan 8.230 nan 0.000 0.431 151 D N -0.977 119.532 120.400 0.181 0.000 2.144 151 D HA -0.132 4.509 4.640 0.002 0.000 0.200 151 D C 2.190 178.595 176.300 0.176 0.000 0.978 151 D CA 1.391 55.523 54.000 0.220 0.000 0.833 151 D CB -0.141 40.737 40.800 0.129 0.000 0.961 151 D HN 0.226 nan 8.370 nan 0.000 0.470 152 T N 0.430 115.093 114.554 0.182 0.000 2.777 152 T HA -0.048 4.303 4.350 0.002 0.000 0.266 152 T C 2.153 176.998 174.700 0.242 0.000 1.040 152 T CA 0.608 62.822 62.100 0.191 0.000 1.141 152 T CB -0.142 68.856 68.868 0.217 0.000 0.868 152 T HN 0.157 nan 8.240 nan 0.000 0.444 153 I N 1.234 121.964 120.570 0.266 0.000 2.286 153 I HA -0.037 4.134 4.170 0.002 0.000 0.245 153 I C 2.935 179.181 176.117 0.215 0.000 1.104 153 I CA 1.066 62.500 61.300 0.224 0.000 1.397 153 I CB -0.747 37.371 38.000 0.197 0.000 1.072 153 I HN 0.303 nan 8.210 nan 0.000 0.417 154 G N 1.174 110.117 108.800 0.237 0.000 2.469 154 G HA2 -0.275 3.686 3.960 0.002 0.000 0.219 154 G HA3 -0.275 3.686 3.960 0.002 0.000 0.219 154 G C 1.643 176.326 174.900 -0.362 0.000 1.150 154 G CA 0.861 45.924 45.100 -0.062 0.000 0.763 154 G HN 0.268 nan 8.290 nan 0.000 0.561 155 L N -0.018 121.109 121.223 -0.161 0.000 2.127 155 L HA 0.172 4.513 4.340 0.002 0.000 0.203 155 L C 2.692 179.520 176.870 -0.071 0.000 1.080 155 L CA 1.247 55.985 54.840 -0.171 0.000 0.768 155 L CB -0.486 41.518 42.059 -0.092 0.000 0.924 155 L HN 0.218 nan 8.230 nan 0.000 0.444 156 C N 0.004 119.319 119.300 0.025 0.000 2.432 156 C HA 0.061 4.523 4.460 0.002 0.000 0.280 156 C C 2.664 177.640 174.990 -0.023 0.000 1.353 156 C CA 0.467 59.498 59.018 0.021 0.000 1.766 156 C CB -1.746 26.052 27.740 0.097 0.000 1.924 156 C HN 0.740 nan 8.230 nan 0.000 0.509 157 G N 0.755 109.593 108.800 0.063 0.000 2.454 157 G HA2 -0.027 3.934 3.960 0.002 0.000 0.214 157 G HA3 -0.027 3.934 3.960 0.002 0.000 0.214 157 G C 0.765 175.853 174.900 0.313 0.000 1.217 157 G CA 1.300 46.541 45.100 0.234 0.000 0.799 157 G HN 0.594 nan 8.290 nan 0.000 0.538 158 F N -1.667 118.270 119.950 -0.021 0.000 2.777 158 F HA 0.459 4.987 4.527 0.002 0.000 0.361 158 F C 0.070 175.844 175.800 -0.042 0.000 1.254 158 F CA -1.601 56.372 58.000 -0.044 0.000 1.181 158 F CB -1.320 37.635 39.000 -0.074 0.000 1.082 158 F HN 0.232 nan 8.300 nan 0.000 0.510 159 N N 1.193 119.758 118.700 -0.226 0.000 2.716 159 N HA -0.315 4.426 4.740 0.002 0.000 0.250 159 N C -1.004 174.309 175.510 -0.328 0.000 1.033 159 N CA 0.356 53.271 53.050 -0.224 0.000 0.727 159 N CB -0.685 37.739 38.487 -0.104 0.000 0.950 159 N HN 0.680 nan 8.380 nan 0.000 0.541 160 Y N 0.460 120.283 120.300 -0.795 0.000 2.377 160 Y HA 0.473 5.024 4.550 0.002 0.000 0.339 160 Y C -0.151 175.305 175.900 -0.740 0.000 1.011 160 Y CA -0.853 56.755 58.100 -0.820 0.000 1.093 160 Y CB 0.962 38.649 38.460 -1.288 0.000 1.201 160 Y HN -0.033 nan 8.280 nan 0.000 0.455 161 R N 5.862 125.752 120.500 -1.016 0.000 2.215 161 R HA 0.199 4.541 4.340 0.002 0.000 0.337 161 R C -0.235 175.710 176.300 -0.593 0.000 1.010 161 R CA -0.333 55.402 56.100 -0.608 0.000 0.871 161 R CB 0.373 30.440 30.300 -0.389 0.000 1.134 161 R HN 0.750 nan 8.270 nan 0.000 0.477 162 F N 1.199 121.011 119.950 -0.232 0.000 2.502 162 F HA -0.040 4.488 4.527 0.002 0.000 0.298 162 F C 0.770 176.573 175.800 0.004 0.000 1.111 162 F CA 0.124 58.062 58.000 -0.102 0.000 1.445 162 F CB -0.067 38.889 39.000 -0.074 0.000 1.081 162 F HN 0.511 nan 8.300 nan 0.000 0.558 163 N N 0.284 119.080 118.700 0.159 0.000 2.705 163 N HA -0.207 4.535 4.740 0.002 0.000 0.255 163 N C 1.048 176.695 175.510 0.228 0.000 1.008 163 N CA 0.849 54.044 53.050 0.240 0.000 0.742 163 N CB -1.304 37.276 38.487 0.155 0.000 0.906 163 N HN 0.154 nan 8.380 nan 0.000 0.541 164 S N -0.988 114.747 115.700 0.059 0.000 2.447 164 S HA -0.005 4.466 4.470 0.002 0.000 0.233 164 S C 1.139 175.601 174.600 -0.230 0.000 1.006 164 S CA 0.528 58.654 58.200 -0.124 0.000 0.957 164 S CB -0.041 62.979 63.200 -0.300 0.000 0.773 164 S HN 0.429 nan 8.310 nan 0.000 0.507 165 F N -0.281 119.689 119.950 0.034 0.000 2.773 165 F HA 0.272 4.800 4.527 0.002 0.000 0.304 165 F C 0.637 176.286 175.800 -0.252 0.000 1.129 165 F CA -0.199 57.728 58.000 -0.121 0.000 1.378 165 F CB -0.283 38.585 39.000 -0.220 0.000 1.095 165 F HN 0.203 nan 8.300 nan 0.000 0.565 166 Y N -0.572 119.807 120.300 0.133 0.000 2.481 166 Y HA 0.324 4.875 4.550 0.002 0.000 0.247 166 Y C 0.600 176.536 175.900 0.060 0.000 1.151 166 Y CA -0.401 57.753 58.100 0.089 0.000 1.238 166 Y CB 0.290 38.788 38.460 0.065 0.000 1.179 166 Y HN -0.213 nan 8.280 nan 0.000 0.524 167 R N -1.133 119.454 120.500 0.144 0.000 2.855 167 R HA 0.325 4.666 4.340 0.002 0.000 0.266 167 R C -0.489 175.844 176.300 0.057 0.000 1.034 167 R CA -0.733 55.426 56.100 0.099 0.000 0.944 167 R CB 1.400 31.755 30.300 0.091 0.000 1.219 167 R HN -0.111 nan 8.270 nan 0.000 0.474 168 D N 0.166 120.592 120.400 0.044 0.000 2.652 168 D HA -0.012 4.629 4.640 0.002 0.000 0.261 168 D C -0.111 176.201 176.300 0.019 0.000 1.024 168 D CA 1.068 55.085 54.000 0.028 0.000 0.958 168 D CB 0.476 41.291 40.800 0.024 0.000 1.113 168 D HN 0.207 nan 8.370 nan 0.000 0.471 169 Q N 1.071 120.885 119.800 0.023 0.000 2.241 169 Q HA 0.343 4.684 4.340 0.002 0.000 0.254 169 Q C -2.467 173.551 176.000 0.030 0.000 0.917 169 Q CA -1.744 54.070 55.803 0.018 0.000 0.919 169 Q CB 1.728 30.476 28.738 0.015 0.000 1.237 169 Q HN -0.100 nan 8.270 nan 0.000 0.434 170 P HA 0.013 nan 4.420 nan 0.000 0.272 170 P C -0.932 176.433 177.300 0.109 0.000 1.240 170 P CA -0.324 62.802 63.100 0.043 0.000 0.791 170 P CB 0.379 32.079 31.700 -0.001 0.000 0.978 171 H N 3.394 122.495 119.070 0.052 0.000 3.001 171 H HA -0.020 4.537 4.556 0.002 0.000 0.334 171 H C -1.303 174.088 175.328 0.105 0.000 1.034 171 H CA -0.993 55.133 56.048 0.130 0.000 1.420 171 H CB 0.402 30.329 29.762 0.275 0.000 1.405 171 H HN 0.260 nan 8.280 nan 0.000 0.593 172 P HA -0.211 nan 4.420 nan 0.000 0.218 172 P C 1.664 179.100 177.300 0.228 0.000 1.148 172 P CA 1.029 64.214 63.100 0.142 0.000 0.822 172 P CB -0.172 31.557 31.700 0.047 0.000 0.784 173 F N 1.105 121.244 119.950 0.315 0.000 2.095 173 F HA -0.196 4.332 4.527 0.002 0.000 0.298 173 F C 2.257 178.030 175.800 -0.045 0.000 1.104 173 F CA 1.532 59.613 58.000 0.136 0.000 1.232 173 F CB -0.863 38.262 39.000 0.209 0.000 0.987 173 F HN -0.276 nan 8.300 nan 0.000 0.475 174 I N -0.541 120.106 120.570 0.129 0.000 2.315 174 I HA -0.301 3.870 4.170 0.002 0.000 0.248 174 I C 2.230 178.265 176.117 -0.138 0.000 1.117 174 I CA 1.641 62.871 61.300 -0.117 0.000 1.404 174 I CB -0.844 37.030 38.000 -0.210 0.000 1.071 174 I HN 0.144 nan 8.210 nan 0.000 0.419 175 T N 0.004 114.520 114.554 -0.064 0.000 2.684 175 T HA -0.178 4.173 4.350 0.002 0.000 0.267 175 T C 2.142 176.762 174.700 -0.133 0.000 1.036 175 T CA 1.897 63.953 62.100 -0.073 0.000 1.148 175 T CB -0.202 68.649 68.868 -0.028 0.000 0.863 175 T HN 0.276 nan 8.240 nan 0.000 0.436 176 S N 0.878 116.467 115.700 -0.185 0.000 2.356 176 S HA -0.028 4.444 4.470 0.002 0.000 0.223 176 S C 2.031 176.408 174.600 -0.372 0.000 1.032 176 S CA 1.190 59.232 58.200 -0.264 0.000 1.005 176 S CB -0.392 62.627 63.200 -0.301 0.000 0.867 176 S HN 0.436 nan 8.310 nan 0.000 0.449 177 M N 1.303 120.619 119.600 -0.474 0.000 2.065 177 M HA -0.136 4.345 4.480 0.002 0.000 0.259 177 M C 1.920 178.036 176.300 -0.307 0.000 1.069 177 M CA 1.653 56.665 55.300 -0.479 0.000 1.110 177 M CB -0.360 31.947 32.600 -0.488 0.000 1.328 177 M HN 0.171 nan 8.290 nan 0.000 0.405 178 V N 0.258 120.054 119.914 -0.198 0.000 2.343 178 V HA -0.285 3.836 4.120 0.002 0.000 0.247 178 V C 2.419 178.465 176.094 -0.079 0.000 1.051 178 V CA 2.295 64.544 62.300 -0.084 0.000 1.036 178 V CB -1.012 30.784 31.823 -0.045 0.000 0.654 178 V HN 0.538 nan 8.190 nan 0.000 0.451 179 R N 0.092 120.525 120.500 -0.110 0.000 2.092 179 R HA -0.100 4.241 4.340 0.002 0.000 0.231 179 R C 2.301 178.557 176.300 -0.073 0.000 1.119 179 R CA 1.439 57.494 56.100 -0.076 0.000 0.970 179 R CB -0.430 29.825 30.300 -0.075 0.000 0.864 179 R HN 0.497 nan 8.270 nan 0.000 0.440 180 A N 0.688 123.385 122.820 -0.205 0.000 1.933 180 A HA -0.141 4.180 4.320 0.002 0.000 0.218 180 A C 1.946 179.477 177.584 -0.088 0.000 1.175 180 A CA 0.959 52.847 52.037 -0.249 0.000 0.628 180 A CB -0.487 17.959 19.000 -0.923 0.000 0.814 180 A HN 0.315 nan 8.150 nan 0.000 0.444 181 L N 0.205 121.357 121.223 -0.118 0.000 2.046 181 L HA -0.153 4.189 4.340 0.002 0.000 0.208 181 L C 2.041 179.001 176.870 0.150 0.000 1.077 181 L CA 2.232 57.174 54.840 0.170 0.000 0.747 181 L CB -0.733 41.416 42.059 0.149 0.000 0.896 181 L HN 0.452 nan 8.230 nan 0.000 0.432 182 D N -0.922 119.516 120.400 0.063 0.000 2.117 182 D HA -0.238 4.403 4.640 0.002 0.000 0.197 182 D C 1.984 178.289 176.300 0.008 0.000 0.987 182 D CA 1.239 55.260 54.000 0.035 0.000 0.829 182 D CB 0.360 41.166 40.800 0.010 0.000 0.961 182 D HN 0.378 nan 8.370 nan 0.000 0.460 183 E N 0.727 120.930 120.200 0.005 0.000 2.072 183 E HA -0.078 4.273 4.350 0.002 0.000 0.191 183 E C 1.839 178.323 176.600 -0.193 0.000 0.985 183 E CA 1.567 57.904 56.400 -0.105 0.000 0.801 183 E CB -0.442 29.203 29.700 -0.091 0.000 0.750 183 E HN 0.188 nan 8.360 nan 0.000 0.452 184 A N 0.411 123.217 122.820 -0.024 0.000 1.972 184 A HA -0.143 4.178 4.320 0.002 0.000 0.219 184 A C 2.088 179.680 177.584 0.013 0.000 1.169 184 A CA 1.790 53.821 52.037 -0.009 0.000 0.635 184 A CB -0.443 18.774 19.000 0.363 0.000 0.810 184 A HN 0.299 nan 8.150 nan 0.000 0.446 185 M N -0.236 119.396 119.600 0.054 0.000 2.419 185 M HA -0.026 4.455 4.480 0.002 0.000 0.264 185 M C 1.353 177.647 176.300 -0.010 0.000 1.082 185 M CA 0.869 56.205 55.300 0.059 0.000 1.119 185 M CB -1.623 31.018 32.600 0.069 0.000 1.398 185 M HN 0.550 nan 8.290 nan 0.000 0.453 186 N N 0.378 119.027 118.700 -0.085 0.000 2.354 186 N HA -0.076 4.665 4.740 0.002 0.000 0.179 186 N C 1.416 176.789 175.510 -0.229 0.000 1.021 186 N CA 0.527 53.497 53.050 -0.134 0.000 0.887 186 N CB 0.105 38.499 38.487 -0.156 0.000 0.974 186 N HN 0.363 nan 8.380 nan 0.000 0.437 187 K N 0.877 121.060 120.400 -0.361 0.000 2.360 187 K HA -0.042 4.280 4.320 0.002 0.000 0.201 187 K C 1.693 178.184 176.600 -0.183 0.000 1.046 187 K CA 0.534 56.516 56.287 -0.508 0.000 0.945 187 K CB 0.001 31.820 32.500 -1.135 0.000 0.750 187 K HN 0.238 nan 8.250 nan 0.000 0.464 188 L N 0.852 122.094 121.223 0.031 0.000 2.056 188 L HA -0.214 4.127 4.340 0.002 0.000 0.207 188 L C 2.500 179.411 176.870 0.069 0.000 1.078 188 L CA 1.123 56.066 54.840 0.171 0.000 0.749 188 L CB -0.250 41.903 42.059 0.156 0.000 0.901 188 L HN 0.219 nan 8.230 nan 0.000 0.433 189 Q N 0.241 120.044 119.800 0.004 0.000 2.137 189 Q HA -0.044 4.298 4.340 0.002 0.000 0.198 189 Q C 0.821 176.815 176.000 -0.011 0.000 0.960 189 Q CA 0.738 56.542 55.803 0.001 0.000 0.847 189 Q CB -0.153 28.577 28.738 -0.013 0.000 0.915 189 Q HN 0.445 nan 8.270 nan 0.000 0.448 190 R N 1.398 121.855 120.500 -0.072 0.000 2.488 190 R HA 0.183 4.525 4.340 0.002 0.000 0.306 190 R C 1.128 177.414 176.300 -0.023 0.000 1.271 190 R CA 0.157 56.208 56.100 -0.082 0.000 1.022 190 R CB -0.006 30.100 30.300 -0.324 0.000 1.054 190 R HN 0.145 nan 8.270 nan 0.000 0.500 191 A N 3.424 126.259 122.820 0.025 0.000 2.070 191 A HA -0.155 4.167 4.320 0.002 0.000 0.220 191 A C 0.742 178.356 177.584 0.050 0.000 1.159 191 A CA 1.017 53.078 52.037 0.041 0.000 0.656 191 A CB -0.204 18.820 19.000 0.039 0.000 0.800 191 A HN 0.734 nan 8.150 nan 0.000 0.453 192 N N -0.037 118.707 118.700 0.072 0.000 3.112 192 N HA 0.353 5.094 4.740 0.002 0.000 0.270 192 N C -3.166 172.420 175.510 0.127 0.000 1.385 192 N CA -1.701 51.405 53.050 0.094 0.000 0.986 192 N CB 0.089 38.637 38.487 0.102 0.000 1.261 192 N HN 0.081 nan 8.380 nan 0.000 0.495 193 P HA 0.255 nan 4.420 nan 0.000 0.302 193 P C 0.091 177.439 177.300 0.080 0.000 1.301 193 P CA -0.195 62.913 63.100 0.014 0.000 0.745 193 P CB 0.661 32.334 31.700 -0.046 0.000 1.331 194 D N -2.237 118.188 120.400 0.040 0.000 4.565 194 D HA -0.227 4.414 4.640 0.002 0.000 0.225 194 D C -0.013 176.341 176.300 0.091 0.000 0.678 194 D CA 2.369 56.400 54.000 0.051 0.000 1.701 194 D CB -1.199 39.626 40.800 0.042 0.000 1.028 194 D HN 0.485 nan 8.370 nan 0.000 0.400 195 D N 0.235 120.683 120.400 0.081 0.000 2.336 195 D HA 0.253 4.895 4.640 0.002 0.000 0.248 195 D C -2.156 174.159 176.300 0.025 0.000 1.326 195 D CA -0.936 53.097 54.000 0.055 0.000 0.973 195 D CB 1.358 42.177 40.800 0.030 0.000 1.255 195 D HN 0.099 nan 8.370 nan 0.000 0.558 196 P HA 0.377 nan 4.420 nan 0.000 0.320 196 P C 0.990 178.203 177.300 -0.145 0.000 1.341 196 P CA -0.117 62.923 63.100 -0.100 0.000 0.837 196 P CB -0.055 31.553 31.700 -0.153 0.000 2.074 197 A N -1.375 121.285 122.820 -0.267 0.000 2.139 197 A HA -0.211 4.110 4.320 0.002 0.000 0.221 197 A C 2.086 179.569 177.584 -0.168 0.000 1.159 197 A CA 1.313 53.209 52.037 -0.235 0.000 0.662 197 A CB -1.725 17.104 19.000 -0.285 0.000 0.796 197 A HN 0.380 nan 8.150 nan 0.000 0.463 198 Y N 1.417 121.697 120.300 -0.033 0.000 2.315 198 Y HA -0.207 4.344 4.550 0.002 0.000 0.288 198 Y C 2.122 177.997 175.900 -0.042 0.000 1.154 198 Y CA 0.885 58.957 58.100 -0.048 0.000 1.229 198 Y CB -0.539 37.882 38.460 -0.065 0.000 0.980 198 Y HN 0.656 nan 8.280 nan 0.000 0.540 199 D N -0.391 120.069 120.400 0.101 0.000 2.389 199 D HA -0.175 4.466 4.640 0.002 0.000 0.221 199 D C 1.473 177.803 176.300 0.050 0.000 0.974 199 D CA 0.797 54.834 54.000 0.062 0.000 0.923 199 D CB -0.059 40.764 40.800 0.038 0.000 0.892 199 D HN 0.285 nan 8.370 nan 0.000 0.518 200 E N 0.622 120.849 120.200 0.045 0.000 2.086 200 E HA -0.036 4.315 4.350 0.002 0.000 0.190 200 E C 1.811 178.442 176.600 0.052 0.000 0.975 200 E CA 0.224 56.647 56.400 0.038 0.000 0.813 200 E CB -0.134 29.579 29.700 0.022 0.000 0.768 200 E HN 0.380 nan 8.360 nan 0.000 0.457 201 N N 1.012 119.754 118.700 0.071 0.000 2.084 201 N HA -0.187 4.554 4.740 0.002 0.000 0.190 201 N C 1.844 177.387 175.510 0.054 0.000 1.030 201 N CA 1.052 54.136 53.050 0.057 0.000 0.849 201 N CB -0.198 38.324 38.487 0.058 0.000 1.012 201 N HN 0.109 nan 8.380 nan 0.000 0.423 202 K N 1.485 121.911 120.400 0.044 0.000 2.147 202 K HA -0.049 4.272 4.320 0.002 0.000 0.205 202 K C 2.136 178.805 176.600 0.115 0.000 1.049 202 K CA 0.831 57.151 56.287 0.054 0.000 0.936 202 K CB 0.128 32.646 32.500 0.031 0.000 0.722 202 K HN 0.006 nan 8.250 nan 0.000 0.446 203 R N 0.161 120.711 120.500 0.083 0.000 2.090 203 R HA -0.120 4.221 4.340 0.002 0.000 0.228 203 R C 2.229 178.573 176.300 0.073 0.000 1.110 203 R CA 1.567 57.709 56.100 0.070 0.000 0.973 203 R CB -0.073 30.253 30.300 0.044 0.000 0.869 203 R HN 0.228 nan 8.270 nan 0.000 0.440 204 Q N 0.038 119.884 119.800 0.076 0.000 2.084 204 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 204 Q C 1.695 177.746 176.000 0.085 0.000 0.978 204 Q CA 1.620 57.459 55.803 0.060 0.000 0.844 204 Q CB -0.554 28.214 28.738 0.050 0.000 0.898 204 Q HN 0.289 nan 8.270 nan 0.000 0.426 205 F N 0.767 120.688 119.950 -0.047 0.000 2.126 205 F HA -0.230 4.298 4.527 0.002 0.000 0.299 205 F C 1.989 177.760 175.800 -0.047 0.000 1.096 205 F CA 1.816 59.779 58.000 -0.063 0.000 1.255 205 F CB -0.207 38.764 39.000 -0.049 0.000 0.997 205 F HN 0.163 nan 8.300 nan 0.000 0.479 206 Q N 0.052 119.875 119.800 0.038 0.000 2.135 206 Q HA -0.234 4.108 4.340 0.002 0.000 0.204 206 Q C 2.137 178.083 176.000 -0.091 0.000 0.981 206 Q CA 1.896 57.671 55.803 -0.046 0.000 0.856 206 Q CB -0.471 28.286 28.738 0.032 0.000 0.902 206 Q HN 0.489 nan 8.270 nan 0.000 0.425 207 E N 0.581 120.744 120.200 -0.062 0.000 2.107 207 E HA -0.115 4.236 4.350 0.002 0.000 0.191 207 E C 1.585 178.115 176.600 -0.116 0.000 0.982 207 E CA 0.791 57.151 56.400 -0.067 0.000 0.809 207 E CB 0.076 29.755 29.700 -0.036 0.000 0.756 207 E HN 0.254 nan 8.360 nan 0.000 0.459 208 D N 0.017 120.317 120.400 -0.168 0.000 2.117 208 D HA -0.119 4.522 4.640 0.002 0.000 0.198 208 D C 1.950 178.065 176.300 -0.309 0.000 0.982 208 D CA 0.811 54.666 54.000 -0.241 0.000 0.828 208 D CB -0.111 40.523 40.800 -0.277 0.000 0.967 208 D HN 0.229 nan 8.370 nan 0.000 0.464 209 I N 0.845 121.199 120.570 -0.361 0.000 2.208 209 I HA -0.237 3.934 4.170 0.002 0.000 0.245 209 I C 2.506 178.526 176.117 -0.161 0.000 1.097 209 I CA 0.923 62.048 61.300 -0.292 0.000 1.363 209 I CB -0.166 37.647 38.000 -0.311 0.000 1.051 209 I HN -0.081 nan 8.210 nan 0.000 0.413 210 K N 0.999 121.324 120.400 -0.125 0.000 2.057 210 K HA -0.136 4.186 4.320 0.002 0.000 0.207 210 K C 2.075 178.641 176.600 -0.057 0.000 1.049 210 K CA 1.384 57.628 56.287 -0.071 0.000 0.931 210 K CB -0.249 32.218 32.500 -0.055 0.000 0.714 210 K HN 0.178 nan 8.250 nan 0.000 0.440 211 V N 1.572 121.442 119.914 -0.073 0.000 2.343 211 V HA -0.279 3.842 4.120 0.002 0.000 0.247 211 V C 2.565 178.661 176.094 0.003 0.000 1.051 211 V CA 1.786 64.068 62.300 -0.031 0.000 1.036 211 V CB -0.402 31.386 31.823 -0.059 0.000 0.654 211 V HN 0.314 nan 8.190 nan 0.000 0.451 212 M N 0.012 119.533 119.600 -0.133 0.000 2.067 212 M HA -0.162 4.319 4.480 0.002 0.000 0.260 212 M C 2.268 178.615 176.300 0.079 0.000 1.069 212 M CA 1.871 57.101 55.300 -0.116 0.000 1.117 212 M CB -0.734 31.686 32.600 -0.300 0.000 1.334 212 M HN 0.365 nan 8.290 nan 0.000 0.407 213 N N 0.819 119.511 118.700 -0.014 0.000 2.069 213 N HA -0.157 4.584 4.740 0.002 0.000 0.191 213 N C 1.253 176.745 175.510 -0.029 0.000 1.031 213 N CA 1.487 54.517 53.050 -0.035 0.000 0.852 213 N CB -0.650 37.805 38.487 -0.054 0.000 1.018 213 N HN 0.282 nan 8.380 nan 0.000 0.423 214 D N 0.402 120.798 120.400 -0.007 0.000 2.117 214 D HA -0.098 4.544 4.640 0.002 0.000 0.197 214 D C 2.028 178.331 176.300 0.005 0.000 0.987 214 D CA 0.399 54.396 54.000 -0.004 0.000 0.829 214 D CB -0.366 40.438 40.800 0.007 0.000 0.961 214 D HN 0.130 nan 8.370 nan 0.000 0.460 215 L N 0.264 121.520 121.223 0.055 0.000 2.056 215 L HA -0.107 4.234 4.340 0.002 0.000 0.207 215 L C 2.061 178.869 176.870 -0.103 0.000 1.078 215 L CA 1.273 56.118 54.840 0.008 0.000 0.749 215 L CB -0.263 41.844 42.059 0.081 0.000 0.901 215 L HN -0.108 nan 8.230 nan 0.000 0.433 216 V N -0.296 119.555 119.914 -0.106 0.000 2.453 216 V HA -0.219 3.903 4.120 0.002 0.000 0.247 216 V C 2.250 178.233 176.094 -0.185 0.000 1.048 216 V CA 1.689 63.839 62.300 -0.249 0.000 1.049 216 V CB -0.835 30.836 31.823 -0.253 0.000 0.672 216 V HN 0.415 nan 8.190 nan 0.000 0.457 217 D N 0.176 120.499 120.400 -0.128 0.000 2.123 217 D HA -0.199 4.442 4.640 0.002 0.000 0.196 217 D C 2.154 178.407 176.300 -0.078 0.000 0.992 217 D CA 1.481 55.417 54.000 -0.107 0.000 0.833 217 D CB -0.188 40.560 40.800 -0.087 0.000 0.954 217 D HN 0.399 nan 8.370 nan 0.000 0.455 218 K N 0.470 120.833 120.400 -0.062 0.000 2.002 218 K HA -0.131 4.190 4.320 0.002 0.000 0.209 218 K C 2.113 178.691 176.600 -0.036 0.000 1.048 218 K CA 0.771 57.035 56.287 -0.039 0.000 0.930 218 K CB -0.047 32.438 32.500 -0.024 0.000 0.714 218 K HN -0.009 nan 8.250 nan 0.000 0.438 219 I N 1.791 122.331 120.570 -0.049 0.000 2.145 219 I HA -0.325 3.847 4.170 0.002 0.000 0.244 219 I C 2.401 178.513 176.117 -0.009 0.000 1.075 219 I CA 1.543 62.840 61.300 -0.006 0.000 1.332 219 I CB -1.061 36.960 38.000 0.035 0.000 1.033 219 I HN 0.262 nan 8.210 nan 0.000 0.410 220 I N 0.852 121.393 120.570 -0.048 0.000 2.179 220 I HA -0.252 3.919 4.170 0.002 0.000 0.242 220 I C 2.800 178.900 176.117 -0.028 0.000 1.088 220 I CA 1.407 62.681 61.300 -0.043 0.000 1.357 220 I CB -0.514 37.441 38.000 -0.076 0.000 1.051 220 I HN 0.136 nan 8.210 nan 0.000 0.409 221 A N 0.707 123.508 122.820 -0.032 0.000 1.883 221 A HA -0.261 4.061 4.320 0.002 0.000 0.217 221 A C 1.929 179.506 177.584 -0.011 0.000 1.186 221 A CA 2.280 54.304 52.037 -0.022 0.000 0.624 221 A CB -0.703 18.283 19.000 -0.024 0.000 0.822 221 A HN 0.375 nan 8.150 nan 0.000 0.444 222 D N -1.001 119.395 120.400 -0.006 0.000 2.178 222 D HA -0.117 4.524 4.640 0.002 0.000 0.201 222 D C 2.071 178.373 176.300 0.002 0.000 0.980 222 D CA 1.262 55.263 54.000 0.001 0.000 0.842 222 D CB -0.254 40.553 40.800 0.010 0.000 0.948 222 D HN 0.336 nan 8.370 nan 0.000 0.472 223 R N 1.002 121.504 120.500 0.003 0.000 2.073 223 R HA 0.019 4.361 4.340 0.002 0.000 0.229 223 R C 1.950 178.249 176.300 -0.001 0.000 1.120 223 R CA 1.198 57.300 56.100 0.003 0.000 0.967 223 R CB 0.034 30.338 30.300 0.007 0.000 0.862 223 R HN 0.071 nan 8.270 nan 0.000 0.436 224 K N -0.651 119.747 120.400 -0.004 0.000 2.057 224 K HA 0.005 4.326 4.320 0.002 0.000 0.206 224 K C 2.032 178.630 176.600 -0.003 0.000 1.050 224 K CA 1.314 57.598 56.287 -0.004 0.000 0.935 224 K CB -0.133 32.363 32.500 -0.007 0.000 0.715 224 K HN 0.188 nan 8.250 nan 0.000 0.439 225 A N 1.508 124.325 122.820 -0.004 0.000 1.873 225 A HA -0.159 4.163 4.320 0.002 0.000 0.215 225 A C 2.232 179.815 177.584 -0.002 0.000 1.186 225 A CA 2.036 54.071 52.037 -0.003 0.000 0.616 225 A CB -0.658 18.340 19.000 -0.003 0.000 0.823 225 A HN 0.367 nan 8.150 nan 0.000 0.442 226 S N -1.604 114.095 115.700 -0.002 0.000 2.428 226 S HA 0.292 4.763 4.470 0.002 0.000 0.230 226 S C 1.596 176.194 174.600 -0.003 0.000 1.014 226 S CA 1.159 59.358 58.200 -0.003 0.000 0.957 226 S CB -0.710 62.488 63.200 -0.003 0.000 0.784 226 S HN 1.971 nan 8.310 nan 0.000 0.499 227 G N 1.415 110.213 108.800 -0.002 0.000 2.179 227 G HA2 -0.266 3.695 3.960 0.002 0.000 0.257 227 G HA3 -0.266 3.695 3.960 0.002 0.000 0.257 227 G C -0.369 174.529 174.900 -0.004 0.000 1.010 227 G CA 0.324 45.422 45.100 -0.002 0.000 0.736 227 G HN 0.713 nan 8.290 nan 0.000 0.513 228 E N 0.247 120.444 120.200 -0.006 0.000 2.349 228 E HA 0.577 4.928 4.350 0.002 0.000 0.265 228 E C 0.225 176.819 176.600 -0.010 0.000 1.064 228 E CA -0.427 55.968 56.400 -0.008 0.000 0.886 228 E CB 0.785 30.478 29.700 -0.011 0.000 1.036 228 E HN 0.245 nan 8.360 nan 0.000 0.413 229 Q N 1.709 121.502 119.800 -0.011 0.000 2.398 229 Q HA 0.325 4.666 4.340 0.002 0.000 0.251 229 Q C -0.645 175.342 176.000 -0.022 0.000 0.999 229 Q CA -0.267 55.528 55.803 -0.014 0.000 0.874 229 Q CB 1.449 30.184 28.738 -0.005 0.000 1.215 229 Q HN 0.542 nan 8.270 nan 0.000 0.470 230 S N 1.003 116.682 115.700 -0.036 0.000 2.748 230 S HA 0.375 4.846 4.470 0.002 0.000 0.299 230 S C 0.076 174.642 174.600 -0.057 0.000 1.119 230 S CA -0.768 57.410 58.200 -0.037 0.000 0.997 230 S CB 0.859 64.038 63.200 -0.035 0.000 1.223 230 S HN 0.445 nan 8.310 nan 0.000 0.541 231 D N 2.104 122.483 120.400 -0.035 0.000 2.894 231 D HA 0.181 4.822 4.640 0.002 0.000 0.248 231 D C -0.595 175.724 176.300 0.032 0.000 1.291 231 D CA -0.082 53.907 54.000 -0.018 0.000 0.840 231 D CB -0.139 40.673 40.800 0.021 0.000 1.044 231 D HN 0.492 nan 8.370 nan 0.000 0.484 232 D N -1.031 119.322 120.400 -0.079 0.000 2.440 232 D HA 0.115 4.756 4.640 0.002 0.000 0.258 232 D C 1.486 177.692 176.300 -0.155 0.000 1.092 232 D CA -0.734 53.250 54.000 -0.027 0.000 1.016 232 D CB 1.265 42.055 40.800 -0.016 0.000 1.141 232 D HN -0.085 nan 8.370 nan 0.000 0.552 233 L N -0.469 120.725 121.223 -0.048 0.000 2.093 233 L HA -0.115 4.226 4.340 0.002 0.000 0.208 233 L C 2.346 179.249 176.870 0.054 0.000 1.085 233 L CA 0.647 55.503 54.840 0.027 0.000 0.755 233 L CB -0.466 41.628 42.059 0.059 0.000 0.904 233 L HN 0.363 nan 8.230 nan 0.000 0.435 234 L N -0.212 121.052 121.223 0.069 0.000 2.127 234 L HA -0.201 4.140 4.340 0.002 0.000 0.211 234 L C 2.600 179.473 176.870 0.005 0.000 1.089 234 L CA 2.458 57.334 54.840 0.060 0.000 0.757 234 L CB -0.823 41.286 42.059 0.084 0.000 0.899 234 L HN 0.444 nan 8.230 nan 0.000 0.434 235 T N -4.661 109.848 114.554 -0.075 0.000 2.904 235 T HA -0.142 4.209 4.350 0.002 0.000 0.267 235 T C 1.826 176.511 174.700 -0.024 0.000 1.059 235 T CA 1.125 63.183 62.100 -0.070 0.000 1.137 235 T CB -0.721 68.082 68.868 -0.108 0.000 0.879 235 T HN 0.416 nan 8.240 nan 0.000 0.467 236 H N 0.742 119.846 119.070 0.056 0.000 2.462 236 H HA 0.270 4.827 4.556 0.002 0.000 0.292 236 H C 2.137 177.495 175.328 0.050 0.000 1.049 236 H CA 0.886 56.961 56.048 0.045 0.000 1.334 236 H CB -0.308 29.482 29.762 0.047 0.000 1.404 236 H HN 0.418 nan 8.280 nan 0.000 0.544 237 M N -0.246 119.443 119.600 0.148 0.000 2.193 237 M HA -0.038 4.443 4.480 0.002 0.000 0.265 237 M C 2.161 178.501 176.300 0.066 0.000 1.071 237 M CA 0.903 56.268 55.300 0.108 0.000 1.140 237 M CB -0.007 32.649 32.600 0.093 0.000 1.369 237 M HN 0.125 nan 8.290 nan 0.000 0.423 238 L N -0.050 121.202 121.223 0.048 0.000 2.141 238 L HA -0.171 4.171 4.340 0.002 0.000 0.209 238 L C 1.191 178.081 176.870 0.033 0.000 1.094 238 L CA 0.788 55.645 54.840 0.029 0.000 0.763 238 L CB -0.548 41.520 42.059 0.016 0.000 0.908 238 L HN 0.316 nan 8.230 nan 0.000 0.437 239 N N -0.166 118.563 118.700 0.048 0.000 2.235 239 N HA 0.112 4.853 4.740 0.002 0.000 0.209 239 N C 0.338 175.877 175.510 0.048 0.000 1.122 239 N CA 0.111 53.188 53.050 0.045 0.000 0.845 239 N CB 0.679 39.196 38.487 0.050 0.000 1.004 239 N HN 0.134 nan 8.380 nan 0.000 0.499 240 G N -0.161 108.671 108.800 0.053 0.000 2.371 240 G HA2 0.541 4.502 3.960 0.002 0.000 0.326 240 G HA3 0.541 4.502 3.960 0.002 0.000 0.326 240 G C -0.525 174.394 174.900 0.031 0.000 1.127 240 G CA -0.379 44.749 45.100 0.046 0.000 0.885 240 G HN -0.027 nan 8.290 nan 0.000 0.477 241 K N 0.872 121.286 120.400 0.023 0.000 2.397 241 K HA 0.207 4.528 4.320 0.002 0.000 0.253 241 K C -1.237 175.372 176.600 0.016 0.000 0.932 241 K CA -0.827 55.471 56.287 0.019 0.000 0.795 241 K CB 2.349 34.859 32.500 0.017 0.000 1.159 241 K HN 0.568 nan 8.250 nan 0.000 0.424 242 D N 4.182 124.591 120.400 0.016 0.000 2.401 242 D HA 0.014 4.655 4.640 0.002 0.000 0.254 242 D C -1.304 175.007 176.300 0.017 0.000 1.192 242 D CA -1.828 52.181 54.000 0.015 0.000 0.885 242 D CB 1.090 41.900 40.800 0.017 0.000 1.147 242 D HN 0.203 nan 8.370 nan 0.000 0.478 243 P HA -0.140 nan 4.420 nan 0.000 0.220 243 P C 0.867 178.182 177.300 0.025 0.000 1.148 243 P CA 1.003 64.114 63.100 0.019 0.000 0.803 243 P CB 0.481 32.192 31.700 0.017 0.000 0.782 244 E N -0.074 120.144 120.200 0.030 0.000 2.008 244 E HA -0.097 4.254 4.350 0.002 0.000 0.191 244 E C 2.041 178.660 176.600 0.033 0.000 0.986 244 E CA 2.126 58.548 56.400 0.036 0.000 0.807 244 E CB -0.320 29.408 29.700 0.047 0.000 0.766 244 E HN 0.341 nan 8.360 nan 0.000 0.450 245 T N -3.335 111.238 114.554 0.032 0.000 3.067 245 T HA 0.202 4.553 4.350 0.002 0.000 0.257 245 T C 1.552 176.266 174.700 0.024 0.000 1.105 245 T CA 0.597 62.715 62.100 0.030 0.000 1.104 245 T CB 0.614 69.501 68.868 0.033 0.000 0.925 245 T HN 0.350 nan 8.240 nan 0.000 0.498 246 G N 1.185 109.998 108.800 0.022 0.000 2.184 246 G HA2 -0.251 3.711 3.960 0.002 0.000 0.264 246 G HA3 -0.251 3.711 3.960 0.002 0.000 0.264 246 G C -0.169 174.742 174.900 0.019 0.000 0.975 246 G CA 0.238 45.349 45.100 0.019 0.000 0.642 246 G HN 0.656 nan 8.290 nan 0.000 0.536 247 E N 1.544 121.756 120.200 0.021 0.000 2.319 247 E HA 0.449 4.801 4.350 0.002 0.000 0.268 247 E C -1.903 174.709 176.600 0.020 0.000 1.050 247 E CA -1.590 54.823 56.400 0.020 0.000 0.878 247 E CB 1.594 31.308 29.700 0.023 0.000 1.066 247 E HN 0.278 nan 8.360 nan 0.000 0.406 248 P HA 0.160 nan 4.420 nan 0.000 0.282 248 P C -0.653 176.659 177.300 0.020 0.000 1.287 248 P CA -0.422 62.690 63.100 0.019 0.000 0.792 248 P CB 0.893 32.604 31.700 0.017 0.000 1.163 249 L N 0.997 122.232 121.223 0.020 0.000 2.350 249 L HA 0.230 4.571 4.340 0.002 0.000 0.275 249 L C 1.158 178.035 176.870 0.012 0.000 1.099 249 L CA -0.611 54.240 54.840 0.018 0.000 0.808 249 L CB 0.286 42.357 42.059 0.019 0.000 1.149 249 L HN 0.447 nan 8.230 nan 0.000 0.442 250 D N 0.923 121.330 120.400 0.012 0.000 2.358 250 D HA -0.008 4.634 4.640 0.002 0.000 0.244 250 D C -0.047 176.243 176.300 -0.017 0.000 1.163 250 D CA -0.552 53.449 54.000 0.002 0.000 0.945 250 D CB 1.245 42.051 40.800 0.010 0.000 1.152 250 D HN 0.413 nan 8.370 nan 0.000 0.451 251 D N -0.023 120.358 120.400 -0.032 0.000 2.178 251 D HA -0.172 4.469 4.640 0.002 0.000 0.201 251 D C 1.575 177.811 176.300 -0.106 0.000 0.980 251 D CA 1.017 54.980 54.000 -0.061 0.000 0.842 251 D CB -0.058 40.708 40.800 -0.056 0.000 0.948 251 D HN 0.649 nan 8.370 nan 0.000 0.472 252 E N 0.259 120.398 120.200 -0.103 0.000 2.106 252 E HA -0.148 4.204 4.350 0.002 0.000 0.192 252 E C 1.877 178.343 176.600 -0.224 0.000 0.984 252 E CA 0.540 56.824 56.400 -0.194 0.000 0.806 252 E CB 0.054 29.695 29.700 -0.099 0.000 0.750 252 E HN 0.181 nan 8.360 nan 0.000 0.458 253 N N 0.560 119.242 118.700 -0.030 0.000 2.216 253 N HA -0.120 4.622 4.740 0.002 0.000 0.183 253 N C 2.075 177.579 175.510 -0.010 0.000 1.017 253 N CA 0.647 53.744 53.050 0.078 0.000 0.861 253 N CB 0.004 38.541 38.487 0.083 0.000 0.986 253 N HN 0.202 nan 8.380 nan 0.000 0.428 254 I N 1.324 121.855 120.570 -0.065 0.000 2.208 254 I HA -0.286 3.886 4.170 0.002 0.000 0.245 254 I C 2.797 178.820 176.117 -0.156 0.000 1.097 254 I CA 0.918 62.166 61.300 -0.088 0.000 1.363 254 I CB -0.318 37.641 38.000 -0.069 0.000 1.051 254 I HN 0.220 nan 8.210 nan 0.000 0.413 255 R N 0.585 120.956 120.500 -0.215 0.000 2.094 255 R HA -0.252 4.089 4.340 0.002 0.000 0.239 255 R C 2.438 178.605 176.300 -0.221 0.000 1.137 255 R CA 2.089 58.020 56.100 -0.280 0.000 0.943 255 R CB -0.542 29.528 30.300 -0.383 0.000 0.850 255 R HN 0.211 nan 8.270 nan 0.000 0.433 256 Y N 1.214 121.446 120.300 -0.113 0.000 2.274 256 Y HA -0.176 4.375 4.550 0.002 0.000 0.290 256 Y C 2.642 178.424 175.900 -0.196 0.000 1.145 256 Y CA 1.056 59.091 58.100 -0.109 0.000 1.203 256 Y CB -0.361 38.057 38.460 -0.070 0.000 0.984 256 Y HN 0.194 nan 8.280 nan 0.000 0.533 257 Q N -0.123 119.595 119.800 -0.136 0.000 2.079 257 Q HA -0.121 4.221 4.340 0.002 0.000 0.200 257 Q C 2.530 178.041 176.000 -0.815 0.000 0.974 257 Q CA 1.272 56.784 55.803 -0.485 0.000 0.840 257 Q CB -0.606 27.856 28.738 -0.461 0.000 0.898 257 Q HN 0.525 nan 8.270 nan 0.000 0.430 258 I N 0.577 120.861 120.570 -0.477 0.000 2.142 258 I HA -0.279 3.892 4.170 0.002 0.000 0.240 258 I C 2.305 178.327 176.117 -0.158 0.000 1.078 258 I CA 1.081 62.182 61.300 -0.331 0.000 1.343 258 I CB -0.318 37.464 38.000 -0.364 0.000 1.046 258 I HN 0.121 nan 8.210 nan 0.000 0.405 259 I N 0.286 120.817 120.570 -0.065 0.000 2.264 259 I HA -0.290 3.881 4.170 0.002 0.000 0.248 259 I C 2.488 178.653 176.117 0.081 0.000 1.111 259 I CA 1.540 62.899 61.300 0.099 0.000 1.382 259 I CB -0.639 37.465 38.000 0.174 0.000 1.060 259 I HN 0.264 nan 8.210 nan 0.000 0.418 260 T N 0.955 115.491 114.554 -0.029 0.000 2.788 260 T HA -0.122 4.229 4.350 0.002 0.000 0.268 260 T C 1.597 176.331 174.700 0.056 0.000 1.044 260 T CA 1.313 63.397 62.100 -0.027 0.000 1.139 260 T CB -0.267 68.555 68.868 -0.077 0.000 0.867 260 T HN 0.116 nan 8.240 nan 0.000 0.454 261 F N 1.093 121.056 119.950 0.023 0.000 2.234 261 F HA 0.125 4.653 4.527 0.002 0.000 0.299 261 F C 2.026 177.840 175.800 0.025 0.000 1.087 261 F CA -0.080 57.916 58.000 -0.008 0.000 1.340 261 F CB -1.183 37.827 39.000 0.018 0.000 1.031 261 F HN 0.136 nan 8.300 nan 0.000 0.500 262 L N 0.088 121.473 121.223 0.270 0.000 2.023 262 L HA -0.163 4.178 4.340 0.002 0.000 0.205 262 L C 2.510 179.510 176.870 0.217 0.000 1.073 262 L CA 1.395 56.368 54.840 0.222 0.000 0.745 262 L CB -0.746 41.454 42.059 0.235 0.000 0.900 262 L HN 0.136 nan 8.230 nan 0.000 0.435 263 I N -2.638 118.043 120.570 0.185 0.000 2.439 263 I HA -0.100 4.071 4.170 0.002 0.000 0.251 263 I C 2.433 178.625 176.117 0.125 0.000 1.139 263 I CA 1.410 62.854 61.300 0.239 0.000 1.438 263 I CB -0.514 37.632 38.000 0.243 0.000 1.085 263 I HN 0.064 nan 8.210 nan 0.000 0.427 264 A N 1.297 124.068 122.820 -0.082 0.000 2.021 264 A HA 0.250 4.571 4.320 0.002 0.000 0.216 264 A C 2.276 179.801 177.584 -0.097 0.000 1.163 264 A CA 1.057 52.904 52.037 -0.316 0.000 0.676 264 A CB -0.952 17.693 19.000 -0.591 0.000 0.818 264 A HN 0.541 nan 8.150 nan 0.000 0.453 265 G N -1.166 107.658 108.800 0.040 0.000 2.796 265 G HA2 0.045 4.006 3.960 0.002 0.000 0.210 265 G HA3 0.045 4.006 3.960 0.002 0.000 0.210 265 G C 1.365 176.348 174.900 0.138 0.000 1.146 265 G CA 0.814 45.955 45.100 0.068 0.000 0.779 265 G HN 0.755 nan 8.290 nan 0.000 0.535 266 H N 0.171 119.278 119.070 0.061 0.000 2.384 266 H HA 0.192 4.750 4.556 0.002 0.000 0.300 266 H C 1.669 177.042 175.328 0.076 0.000 1.057 266 H CA 1.231 57.327 56.048 0.079 0.000 1.370 266 H CB -0.160 29.644 29.762 0.069 0.000 1.417 266 H HN 0.387 nan 8.280 nan 0.000 0.527 267 E N 0.681 120.510 120.200 -0.618 0.000 2.086 267 E HA -0.065 4.286 4.350 0.002 0.000 0.190 267 E C 2.402 178.933 176.600 -0.116 0.000 0.975 267 E CA 1.326 57.482 56.400 -0.406 0.000 0.813 267 E CB 0.193 29.627 29.700 -0.443 0.000 0.768 267 E HN 0.687 nan 8.360 nan 0.000 0.457 268 T N -0.556 113.961 114.554 -0.061 0.000 2.684 268 T HA -0.174 4.177 4.350 0.002 0.000 0.267 268 T C 2.100 176.857 174.700 0.095 0.000 1.036 268 T CA 1.864 63.987 62.100 0.038 0.000 1.148 268 T CB -0.831 68.066 68.868 0.047 0.000 0.863 268 T HN -0.020 nan 8.240 nan 0.000 0.436 269 T N 2.245 116.866 114.554 0.112 0.000 2.904 269 T HA -0.046 4.305 4.350 0.002 0.000 0.267 269 T C 2.515 177.302 174.700 0.145 0.000 1.059 269 T CA 1.453 63.651 62.100 0.164 0.000 1.137 269 T CB -0.498 68.491 68.868 0.201 0.000 0.879 269 T HN 0.732 nan 8.240 nan 0.000 0.467 270 S N 1.309 117.071 115.700 0.103 0.000 2.414 270 S HA 0.094 4.565 4.470 0.002 0.000 0.227 270 S C 2.432 177.081 174.600 0.082 0.000 1.022 270 S CA 0.863 59.120 58.200 0.095 0.000 0.958 270 S CB -0.957 62.286 63.200 0.071 0.000 0.797 270 S HN 0.469 nan 8.310 nan 0.000 0.493 271 G N 2.232 111.075 108.800 0.072 0.000 2.440 271 G HA2 -0.108 3.853 3.960 0.002 0.000 0.218 271 G HA3 -0.108 3.853 3.960 0.002 0.000 0.218 271 G C 1.394 176.434 174.900 0.235 0.000 1.154 271 G CA 0.897 46.052 45.100 0.091 0.000 0.767 271 G HN 0.451 nan 8.290 nan 0.000 0.552 272 L N -0.092 121.281 121.223 0.250 0.000 1.976 272 L HA -0.011 4.330 4.340 0.002 0.000 0.209 272 L C 2.954 179.987 176.870 0.271 0.000 1.071 272 L CA 1.327 56.344 54.840 0.294 0.000 0.746 272 L CB -0.350 41.846 42.059 0.228 0.000 0.890 272 L HN 0.231 nan 8.230 nan 0.000 0.432 273 L N -0.610 120.734 121.223 0.203 0.000 2.042 273 L HA -0.263 4.078 4.340 0.002 0.000 0.210 273 L C 2.644 179.621 176.870 0.178 0.000 1.076 273 L CA 1.458 56.407 54.840 0.182 0.000 0.749 273 L CB -0.491 41.662 42.059 0.156 0.000 0.893 273 L HN 0.262 nan 8.230 nan 0.000 0.432 274 S N -0.519 115.259 115.700 0.131 0.000 2.356 274 S HA -0.155 4.316 4.470 0.002 0.000 0.223 274 S C 1.774 176.398 174.600 0.041 0.000 1.032 274 S CA 1.403 59.656 58.200 0.087 0.000 1.005 274 S CB -0.401 62.754 63.200 -0.074 0.000 0.867 274 S HN 0.224 nan 8.310 nan 0.000 0.449 275 F N 1.848 121.850 119.950 0.086 0.000 2.186 275 F HA 0.006 4.535 4.527 0.003 0.000 0.299 275 F C 2.553 178.481 175.800 0.214 0.000 1.090 275 F CA 0.573 58.619 58.000 0.076 0.000 1.307 275 F CB -0.945 38.184 39.000 0.216 0.000 1.019 275 F HN 0.171 nan 8.300 nan 0.000 0.489 276 A N -0.270 122.798 122.820 0.413 0.000 1.902 276 A HA -0.165 4.156 4.320 0.002 0.000 0.217 276 A C 2.130 179.831 177.584 0.196 0.000 1.181 276 A CA 1.555 53.793 52.037 0.335 0.000 0.623 276 A CB -1.091 18.068 19.000 0.266 0.000 0.818 276 A HN 0.341 nan 8.150 nan 0.000 0.443 277 L N -1.609 119.708 121.223 0.158 0.000 2.056 277 L HA -0.128 4.213 4.340 0.002 0.000 0.207 277 L C 2.285 179.198 176.870 0.072 0.000 1.078 277 L CA 2.314 57.204 54.840 0.084 0.000 0.749 277 L CB -0.879 41.237 42.059 0.094 0.000 0.901 277 L HN 0.534 nan 8.230 nan 0.000 0.433 278 Y N -0.390 119.794 120.300 -0.194 0.000 2.040 278 Y HA -0.363 4.188 4.550 0.002 0.000 0.275 278 Y C 2.148 177.797 175.900 -0.419 0.000 1.171 278 Y CA 2.364 60.100 58.100 -0.606 0.000 1.123 278 Y CB -0.674 37.184 38.460 -1.003 0.000 0.963 278 Y HN 0.214 nan 8.280 nan 0.000 0.493 279 F N -0.285 119.478 119.950 -0.310 0.000 2.234 279 F HA -0.166 4.363 4.527 0.003 0.000 0.299 279 F C 2.246 177.720 175.800 -0.544 0.000 1.087 279 F CA 1.181 58.796 58.000 -0.641 0.000 1.340 279 F CB -0.721 37.480 39.000 -1.330 0.000 1.031 279 F HN 0.072 nan 8.300 nan 0.000 0.500 280 L N -1.148 119.998 121.223 -0.129 0.000 2.093 280 L HA -0.180 4.162 4.340 0.002 0.000 0.208 280 L C 2.346 179.202 176.870 -0.023 0.000 1.085 280 L CA 0.675 55.512 54.840 -0.005 0.000 0.755 280 L CB -0.642 41.452 42.059 0.057 0.000 0.904 280 L HN -0.029 nan 8.230 nan 0.000 0.435 281 V N -0.558 119.303 119.914 -0.089 0.000 2.719 281 V HA -0.133 3.988 4.120 0.002 0.000 0.252 281 V C 2.236 178.267 176.094 -0.105 0.000 1.065 281 V CA 1.208 63.484 62.300 -0.040 0.000 1.086 281 V CB -0.243 31.596 31.823 0.026 0.000 0.700 281 V HN 0.318 nan 8.190 nan 0.000 0.467 282 K N 0.366 120.615 120.400 -0.251 0.000 2.418 282 K HA 0.140 4.461 4.320 0.002 0.000 0.195 282 K C 0.433 176.986 176.600 -0.079 0.000 1.035 282 K CA 0.347 56.492 56.287 -0.237 0.000 1.003 282 K CB -0.085 32.136 32.500 -0.465 0.000 0.793 282 K HN 0.422 nan 8.250 nan 0.000 0.494 283 N N 0.975 119.665 118.700 -0.017 0.000 2.791 283 N HA 0.144 4.885 4.740 0.002 0.000 0.265 283 N C -2.421 173.140 175.510 0.085 0.000 1.580 283 N CA -1.145 51.953 53.050 0.080 0.000 0.809 283 N CB 1.729 40.341 38.487 0.208 0.000 1.178 283 N HN -0.187 nan 8.380 nan 0.000 0.499 284 P HA -0.166 nan 4.420 nan 0.000 0.217 284 P C 0.820 178.118 177.300 -0.004 0.000 1.148 284 P CA 1.511 64.591 63.100 -0.033 0.000 0.834 284 P CB 0.229 31.849 31.700 -0.133 0.000 0.783 285 H N -2.103 117.034 119.070 0.112 0.000 2.470 285 H HA -0.012 4.545 4.556 0.002 0.000 0.289 285 H C 1.741 177.154 175.328 0.141 0.000 1.033 285 H CA 0.380 56.491 56.048 0.105 0.000 1.331 285 H CB -0.138 29.680 29.762 0.092 0.000 1.414 285 H HN -0.064 nan 8.280 nan 0.000 0.545 286 V N 0.558 120.663 119.914 0.319 0.000 2.407 286 V HA -0.182 3.939 4.120 0.002 0.000 0.245 286 V C 2.254 178.555 176.094 0.346 0.000 1.041 286 V CA 1.091 63.618 62.300 0.379 0.000 1.040 286 V CB -0.366 31.736 31.823 0.465 0.000 0.671 286 V HN 0.292 nan 8.190 nan 0.000 0.455 287 L N 0.170 121.546 121.223 0.256 0.000 2.079 287 L HA -0.227 4.114 4.340 0.002 0.000 0.210 287 L C 2.381 179.370 176.870 0.198 0.000 1.081 287 L CA 2.137 57.110 54.840 0.220 0.000 0.752 287 L CB -0.751 41.411 42.059 0.172 0.000 0.896 287 L HN 0.368 nan 8.230 nan 0.000 0.433 288 Q N -0.882 119.019 119.800 0.167 0.000 2.083 288 Q HA -0.229 4.112 4.340 0.002 0.000 0.198 288 Q C 2.342 178.397 176.000 0.092 0.000 0.969 288 Q CA 1.489 57.368 55.803 0.126 0.000 0.838 288 Q CB -0.021 28.791 28.738 0.123 0.000 0.900 288 Q HN 0.514 nan 8.270 nan 0.000 0.436 289 K N -0.300 120.140 120.400 0.067 0.000 2.057 289 K HA -0.144 4.178 4.320 0.002 0.000 0.207 289 K C 1.920 178.508 176.600 -0.021 0.000 1.049 289 K CA 1.149 57.382 56.287 -0.091 0.000 0.931 289 K CB -0.128 32.209 32.500 -0.271 0.000 0.714 289 K HN 0.230 nan 8.250 nan 0.000 0.440 290 A N 0.879 123.835 122.820 0.227 0.000 1.902 290 A HA -0.093 4.228 4.320 0.002 0.000 0.217 290 A C 2.269 179.976 177.584 0.205 0.000 1.181 290 A CA 1.819 54.061 52.037 0.342 0.000 0.623 290 A CB -0.700 18.529 19.000 0.381 0.000 0.818 290 A HN 0.438 nan 8.150 nan 0.000 0.443 291 A N 0.120 123.044 122.820 0.173 0.000 1.969 291 A HA -0.153 4.168 4.320 0.002 0.000 0.218 291 A C 2.058 179.695 177.584 0.088 0.000 1.169 291 A CA 1.691 53.812 52.037 0.141 0.000 0.635 291 A CB -0.471 18.615 19.000 0.143 0.000 0.810 291 A HN 0.722 nan 8.150 nan 0.000 0.445 292 E N 0.411 120.649 120.200 0.064 0.000 2.051 292 E HA -0.272 4.079 4.350 0.002 0.000 0.192 292 E C 1.890 178.506 176.600 0.027 0.000 0.991 292 E CA 1.589 58.007 56.400 0.029 0.000 0.799 292 E CB -0.427 29.275 29.700 0.003 0.000 0.748 292 E HN 0.741 nan 8.360 nan 0.000 0.449 293 E N 0.443 120.667 120.200 0.041 0.000 2.031 293 E HA -0.190 4.161 4.350 0.002 0.000 0.193 293 E C 2.128 178.761 176.600 0.055 0.000 0.994 293 E CA 1.254 57.684 56.400 0.051 0.000 0.800 293 E CB -0.229 29.527 29.700 0.094 0.000 0.752 293 E HN 0.366 nan 8.360 nan 0.000 0.447 294 A N 1.209 124.074 122.820 0.075 0.000 1.917 294 A HA -0.208 4.113 4.320 0.002 0.000 0.219 294 A C 2.387 179.985 177.584 0.023 0.000 1.182 294 A CA 2.203 54.277 52.037 0.061 0.000 0.633 294 A CB -0.871 18.182 19.000 0.088 0.000 0.819 294 A HN 0.440 nan 8.150 nan 0.000 0.448 295 A N -0.588 122.239 122.820 0.012 0.000 1.930 295 A HA -0.119 4.202 4.320 0.002 0.000 0.217 295 A C 2.247 179.824 177.584 -0.012 0.000 1.175 295 A CA 1.652 53.678 52.037 -0.018 0.000 0.627 295 A CB -0.445 18.544 19.000 -0.018 0.000 0.815 295 A HN 0.587 nan 8.150 nan 0.000 0.443 296 R N -0.584 119.917 120.500 0.001 0.000 2.090 296 R HA -0.036 4.305 4.340 0.002 0.000 0.228 296 R C 1.637 177.939 176.300 0.003 0.000 1.110 296 R CA 1.681 57.782 56.100 0.000 0.000 0.973 296 R CB -0.180 30.122 30.300 0.004 0.000 0.869 296 R HN 0.297 nan 8.270 nan 0.000 0.440 297 V N 0.931 120.851 119.914 0.010 0.000 2.500 297 V HA 0.001 4.122 4.120 0.002 0.000 0.243 297 V C 1.271 177.370 176.094 0.008 0.000 1.039 297 V CA 0.801 63.106 62.300 0.010 0.000 1.053 297 V CB 0.051 31.884 31.823 0.016 0.000 0.695 297 V HN 0.220 nan 8.190 nan 0.000 0.463 298 L N 0.819 122.047 121.223 0.009 0.000 2.466 298 L HA 0.210 4.551 4.340 0.002 0.000 0.248 298 L C 1.039 177.909 176.870 -0.001 0.000 1.240 298 L CA -0.022 54.825 54.840 0.012 0.000 1.180 298 L CB 0.675 42.748 42.059 0.023 0.000 1.413 298 L HN 0.075 nan 8.230 nan 0.000 0.406 299 V N -0.188 119.727 119.914 0.002 0.000 3.573 299 V HA 0.030 4.151 4.120 0.002 0.000 0.270 299 V C 0.511 176.607 176.094 0.004 0.000 1.221 299 V CA 1.024 63.321 62.300 -0.004 0.000 1.163 299 V CB -0.140 31.682 31.823 -0.002 0.000 0.847 299 V HN 0.582 nan 8.190 nan 0.000 0.468 300 D N -0.945 119.465 120.400 0.017 0.000 2.340 300 D HA 0.330 4.971 4.640 0.002 0.000 0.240 300 D C -1.723 174.602 176.300 0.040 0.000 1.001 300 D CA -1.570 52.446 54.000 0.026 0.000 0.888 300 D CB 1.915 42.734 40.800 0.032 0.000 1.310 300 D HN -0.116 nan 8.370 nan 0.000 0.474 301 P HA -0.120 nan 4.420 nan 0.000 0.216 301 P C 0.038 177.378 177.300 0.066 0.000 1.150 301 P CA 1.133 64.267 63.100 0.056 0.000 0.843 301 P CB 0.314 32.035 31.700 0.036 0.000 0.787 302 V N -5.511 114.438 119.914 0.059 0.000 2.656 302 V HA 0.524 4.645 4.120 0.002 0.000 0.307 302 V C -2.835 173.316 176.094 0.094 0.000 1.051 302 V CA -3.302 59.038 62.300 0.068 0.000 0.893 302 V CB 1.399 33.254 31.823 0.053 0.000 0.999 302 V HN -0.259 nan 8.190 nan 0.000 0.426 303 P HA 0.228 nan 4.420 nan 0.000 0.267 303 P C 0.177 177.615 177.300 0.231 0.000 1.205 303 P CA 0.340 63.525 63.100 0.143 0.000 0.765 303 P CB 0.531 32.316 31.700 0.142 0.000 0.828 304 S N 2.564 118.328 115.700 0.107 0.000 2.669 304 S HA 0.140 4.611 4.470 0.002 0.000 0.270 304 S C 0.925 175.392 174.600 -0.221 0.000 1.225 304 S CA -0.375 57.839 58.200 0.023 0.000 0.991 304 S CB 0.207 63.415 63.200 0.013 0.000 0.987 304 S HN 0.485 nan 8.310 nan 0.000 0.552 305 Y N 1.608 121.562 120.300 -0.576 0.000 2.128 305 Y HA -0.085 4.466 4.550 0.002 0.000 0.284 305 Y C 2.052 177.859 175.900 -0.156 0.000 1.154 305 Y CA 1.909 59.676 58.100 -0.555 0.000 1.149 305 Y CB -0.263 37.958 38.460 -0.399 0.000 0.976 305 Y HN 0.534 nan 8.280 nan 0.000 0.505 306 K N 0.547 120.845 120.400 -0.170 0.000 2.148 306 K HA -0.164 4.157 4.320 0.002 0.000 0.204 306 K C 2.017 178.525 176.600 -0.154 0.000 1.050 306 K CA 1.633 57.824 56.287 -0.160 0.000 0.942 306 K CB -0.404 32.090 32.500 -0.009 0.000 0.724 306 K HN 0.592 nan 8.250 nan 0.000 0.446 307 Q N 0.235 119.971 119.800 -0.107 0.000 2.079 307 Q HA -0.068 4.273 4.340 0.002 0.000 0.200 307 Q C 2.119 178.068 176.000 -0.085 0.000 0.974 307 Q CA 1.014 56.779 55.803 -0.064 0.000 0.840 307 Q CB -0.092 28.635 28.738 -0.019 0.000 0.898 307 Q HN -0.013 nan 8.270 nan 0.000 0.430 308 V N 1.658 121.496 119.914 -0.127 0.000 2.392 308 V HA -0.275 3.846 4.120 0.002 0.000 0.249 308 V C 2.006 178.010 176.094 -0.150 0.000 1.059 308 V CA 1.689 63.901 62.300 -0.147 0.000 1.051 308 V CB -0.434 31.244 31.823 -0.243 0.000 0.658 308 V HN 0.309 nan 8.190 nan 0.000 0.455 309 K N -0.344 119.934 120.400 -0.202 0.000 2.283 309 K HA -0.126 4.195 4.320 0.002 0.000 0.202 309 K C 1.839 178.399 176.600 -0.066 0.000 1.048 309 K CA 0.942 57.140 56.287 -0.147 0.000 0.948 309 K CB -0.095 32.271 32.500 -0.224 0.000 0.742 309 K HN 0.553 nan 8.250 nan 0.000 0.458 310 Q N 0.235 120.003 119.800 -0.053 0.000 2.320 310 Q HA 0.052 4.393 4.340 0.002 0.000 0.201 310 Q C -0.287 175.719 176.000 0.011 0.000 0.910 310 Q CA -0.085 55.709 55.803 -0.014 0.000 0.946 310 Q CB 0.362 29.091 28.738 -0.014 0.000 1.062 310 Q HN -0.014 nan 8.270 nan 0.000 0.503 311 L N 1.044 122.272 121.223 0.009 0.000 2.598 311 L HA 0.119 4.460 4.340 0.002 0.000 0.241 311 L C 1.093 177.998 176.870 0.059 0.000 1.244 311 L CA 0.525 55.389 54.840 0.041 0.000 1.198 311 L CB 0.010 42.083 42.059 0.024 0.000 1.448 311 L HN -0.018 nan 8.230 nan 0.000 0.406 312 K N 0.437 120.883 120.400 0.076 0.000 2.026 312 K HA -0.233 4.088 4.320 0.002 0.000 0.208 312 K C 1.535 178.208 176.600 0.122 0.000 1.048 312 K CA 1.650 57.990 56.287 0.088 0.000 0.929 312 K CB -0.028 32.528 32.500 0.094 0.000 0.713 312 K HN 0.451 nan 8.250 nan 0.000 0.439 313 Y N 0.678 121.001 120.300 0.038 0.000 2.337 313 Y HA -0.133 4.418 4.550 0.002 0.000 0.293 313 Y C 1.810 177.746 175.900 0.060 0.000 1.123 313 Y CA 0.718 58.847 58.100 0.047 0.000 1.201 313 Y CB 0.084 38.575 38.460 0.051 0.000 1.011 313 Y HN -0.184 nan 8.280 nan 0.000 0.545 314 V N -0.331 119.650 119.914 0.111 0.000 2.392 314 V HA -0.294 3.827 4.120 0.002 0.000 0.249 314 V C 2.540 178.629 176.094 -0.008 0.000 1.059 314 V CA 1.970 64.305 62.300 0.059 0.000 1.051 314 V CB -1.478 30.403 31.823 0.095 0.000 0.658 314 V HN 0.598 nan 8.190 nan 0.000 0.455 315 G N -0.967 107.828 108.800 -0.008 0.000 2.408 315 G HA2 -0.238 3.724 3.960 0.002 0.000 0.217 315 G HA3 -0.238 3.724 3.960 0.002 0.000 0.217 315 G C 1.617 176.456 174.900 -0.101 0.000 1.150 315 G CA 0.905 45.994 45.100 -0.019 0.000 0.776 315 G HN 0.427 nan 8.290 nan 0.000 0.542 316 M N 0.009 119.513 119.600 -0.160 0.000 2.132 316 M HA -0.038 4.443 4.480 0.002 0.000 0.263 316 M C 2.683 178.779 176.300 -0.340 0.000 1.065 316 M CA 0.821 55.968 55.300 -0.256 0.000 1.122 316 M CB -0.259 32.178 32.600 -0.272 0.000 1.365 316 M HN 0.100 nan 8.290 nan 0.000 0.411 317 V N 0.952 120.672 119.914 -0.323 0.000 2.287 317 V HA -0.276 3.845 4.120 0.002 0.000 0.248 317 V C 2.259 178.370 176.094 0.029 0.000 1.053 317 V CA 1.751 63.984 62.300 -0.111 0.000 1.027 317 V CB -0.656 31.181 31.823 0.023 0.000 0.646 317 V HN 0.457 nan 8.190 nan 0.000 0.447 318 L N -0.135 121.091 121.223 0.005 0.000 2.056 318 L HA -0.137 4.204 4.340 0.002 0.000 0.207 318 L C 2.481 179.330 176.870 -0.035 0.000 1.078 318 L CA 1.396 56.273 54.840 0.061 0.000 0.749 318 L CB -0.797 41.314 42.059 0.086 0.000 0.901 318 L HN 0.346 nan 8.230 nan 0.000 0.433 319 N N 0.075 118.636 118.700 -0.233 0.000 2.104 319 N HA -0.235 4.507 4.740 0.002 0.000 0.190 319 N C 1.873 176.960 175.510 -0.705 0.000 1.024 319 N CA 1.417 54.145 53.050 -0.537 0.000 0.853 319 N CB -0.101 37.683 38.487 -1.173 0.000 1.008 319 N HN 0.308 nan 8.380 nan 0.000 0.424 320 E N 0.774 120.619 120.200 -0.592 0.000 2.152 320 E HA 0.078 4.429 4.350 0.002 0.000 0.192 320 E C 1.687 178.216 176.600 -0.119 0.000 0.983 320 E CA 0.918 57.104 56.400 -0.357 0.000 0.818 320 E CB -0.211 29.158 29.700 -0.552 0.000 0.758 320 E HN 0.297 nan 8.360 nan 0.000 0.467 321 A N 0.259 123.143 122.820 0.107 0.000 1.969 321 A HA -0.050 4.271 4.320 0.002 0.000 0.218 321 A C 2.163 179.814 177.584 0.112 0.000 1.169 321 A CA 0.967 53.133 52.037 0.214 0.000 0.635 321 A CB -0.504 18.731 19.000 0.392 0.000 0.810 321 A HN 0.339 nan 8.150 nan 0.000 0.445 322 L N -1.240 120.029 121.223 0.077 0.000 2.156 322 L HA -0.096 4.245 4.340 0.002 0.000 0.208 322 L C 2.725 179.676 176.870 0.136 0.000 1.095 322 L CA 1.162 56.047 54.840 0.074 0.000 0.770 322 L CB -0.385 41.697 42.059 0.039 0.000 0.914 322 L HN 0.456 nan 8.230 nan 0.000 0.439 323 R N 0.642 121.197 120.500 0.091 0.000 2.070 323 R HA -0.178 4.164 4.340 0.002 0.000 0.232 323 R C 2.320 178.577 176.300 -0.072 0.000 1.138 323 R CA 1.609 57.674 56.100 -0.059 0.000 0.936 323 R CB -0.256 29.818 30.300 -0.377 0.000 0.839 323 R HN 0.265 nan 8.270 nan 0.000 0.429 324 L N -1.384 119.689 121.223 -0.250 0.000 2.093 324 L HA -0.088 4.253 4.340 0.002 0.000 0.208 324 L C 0.465 176.857 176.870 -0.797 0.000 1.085 324 L CA 1.014 55.555 54.840 -0.498 0.000 0.755 324 L CB -0.025 41.777 42.059 -0.429 0.000 0.904 324 L HN 0.274 nan 8.230 nan 0.000 0.435 325 W N 0.303 121.498 121.300 -0.175 0.000 2.387 325 W HA 0.267 4.929 4.660 0.003 0.000 0.285 325 W C -2.252 174.100 176.519 -0.279 0.000 1.011 325 W CA -1.784 55.333 57.345 -0.380 0.000 1.576 325 W CB 0.878 29.704 29.460 -1.056 0.000 1.540 325 W HN -0.218 nan 8.180 nan 0.000 0.383 326 P HA -0.002 nan 4.420 nan 0.000 0.266 326 P C 1.006 178.334 177.300 0.047 0.000 1.215 326 P CA 0.606 63.707 63.100 0.001 0.000 0.763 326 P CB 1.344 32.997 31.700 -0.079 0.000 0.806 327 T N 0.307 114.896 114.554 0.059 0.000 3.072 327 T HA 0.093 4.444 4.350 0.002 0.000 0.266 327 T C 0.947 175.698 174.700 0.086 0.000 1.127 327 T CA 0.322 62.497 62.100 0.125 0.000 1.107 327 T CB -0.073 68.896 68.868 0.169 0.000 0.910 327 T HN 0.472 nan 8.240 nan 0.000 0.513 328 A N 2.885 125.733 122.820 0.046 0.000 2.328 328 A HA 0.620 4.941 4.320 0.002 0.000 0.318 328 A C -1.590 176.036 177.584 0.070 0.000 1.347 328 A CA -1.667 50.413 52.037 0.072 0.000 0.842 328 A CB 1.236 20.284 19.000 0.080 0.000 1.148 328 A HN 0.179 nan 8.150 nan 0.000 0.499 329 P HA 0.209 nan 4.420 nan 0.000 0.240 329 P C 0.294 177.629 177.300 0.058 0.000 1.190 329 P CA 0.911 64.049 63.100 0.063 0.000 0.781 329 P CB 0.535 32.288 31.700 0.088 0.000 0.931 330 A N -0.056 122.821 122.820 0.094 0.000 2.549 330 A HA 0.681 5.002 4.320 0.002 0.000 0.297 330 A C -1.144 176.536 177.584 0.161 0.000 1.061 330 A CA -0.592 51.476 52.037 0.052 0.000 0.690 330 A CB 0.996 20.001 19.000 0.008 0.000 1.287 330 A HN 0.059 nan 8.150 nan 0.000 0.402 331 F N -0.293 119.604 119.950 -0.088 0.000 2.640 331 F HA 0.907 5.435 4.527 0.001 0.000 0.324 331 F C -0.107 175.604 175.800 -0.149 0.000 1.077 331 F CA -1.166 56.770 58.000 -0.108 0.000 0.965 331 F CB 1.527 40.476 39.000 -0.085 0.000 1.351 331 F HN 0.566 nan 8.300 nan 0.000 0.487 332 S N 1.204 116.879 115.700 -0.041 0.000 2.526 332 S HA 0.875 5.346 4.470 0.002 0.000 0.293 332 S C -1.393 173.166 174.600 -0.068 0.000 1.092 332 S CA -0.544 57.563 58.200 -0.156 0.000 0.980 332 S CB 1.011 64.124 63.200 -0.146 0.000 1.048 332 S HN 0.727 nan 8.310 nan 0.000 0.483 333 L N 3.612 124.774 121.223 -0.103 0.000 2.350 333 L HA 0.683 5.024 4.340 0.002 0.000 0.260 333 L C -1.371 175.548 176.870 0.082 0.000 1.015 333 L CA -1.148 53.669 54.840 -0.038 0.000 0.821 333 L CB 2.060 44.022 42.059 -0.161 0.000 1.370 333 L HN 0.837 nan 8.230 nan 0.000 0.416 334 Y N -0.079 120.311 120.300 0.150 0.000 2.499 334 Y HA 0.848 5.400 4.550 0.003 0.000 0.347 334 Y C -0.271 175.775 175.900 0.243 0.000 0.987 334 Y CA -1.483 56.710 58.100 0.155 0.000 1.044 334 Y CB 1.352 39.884 38.460 0.120 0.000 1.245 334 Y HN 0.558 nan 8.280 nan 0.000 0.461 335 A N 3.718 126.703 122.820 0.275 0.000 2.451 335 A HA 0.259 4.580 4.320 0.002 0.000 0.266 335 A C 0.751 178.287 177.584 -0.079 0.000 1.119 335 A CA -0.550 51.448 52.037 -0.065 0.000 0.786 335 A CB 0.249 19.244 19.000 -0.008 0.000 1.061 335 A HN 1.009 nan 8.150 nan 0.000 0.503 336 K N 0.722 120.942 120.400 -0.300 0.000 2.148 336 K HA -0.052 4.269 4.320 0.002 0.000 0.204 336 K C 0.512 177.052 176.600 -0.100 0.000 1.050 336 K CA 1.441 57.648 56.287 -0.133 0.000 0.942 336 K CB 0.112 32.482 32.500 -0.217 0.000 0.724 336 K HN 0.823 nan 8.250 nan 0.000 0.446 337 E N -0.521 119.578 120.200 -0.168 0.000 2.458 337 E HA 0.163 4.515 4.350 0.002 0.000 0.278 337 E C -1.828 174.698 176.600 -0.122 0.000 1.004 337 E CA -0.689 55.639 56.400 -0.120 0.000 0.823 337 E CB 1.448 31.076 29.700 -0.120 0.000 1.396 337 E HN -0.122 nan 8.360 nan 0.000 0.463 338 D N 0.079 120.433 120.400 -0.077 0.000 2.414 338 D HA 0.439 5.081 4.640 0.002 0.000 0.242 338 D C -0.587 175.675 176.300 -0.065 0.000 1.129 338 D CA 0.852 54.821 54.000 -0.051 0.000 0.885 338 D CB 0.968 41.749 40.800 -0.030 0.000 1.198 338 D HN 0.209 nan 8.370 nan 0.000 0.437 339 T N 0.160 114.691 114.554 -0.038 0.000 2.700 339 T HA 0.464 4.816 4.350 0.002 0.000 0.307 339 T C -1.754 172.964 174.700 0.032 0.000 1.580 339 T CA -0.578 61.504 62.100 -0.030 0.000 0.992 339 T CB 0.832 69.634 68.868 -0.109 0.000 1.577 339 T HN 0.011 nan 8.240 nan 0.000 0.496 340 V N 2.305 122.250 119.914 0.051 0.000 2.656 340 V HA 0.693 4.814 4.120 0.002 0.000 0.307 340 V C -0.860 175.307 176.094 0.122 0.000 1.051 340 V CA -0.816 61.532 62.300 0.080 0.000 0.893 340 V CB 1.771 33.618 31.823 0.041 0.000 0.999 340 V HN 0.754 nan 8.190 nan 0.000 0.426 341 L N 3.787 125.114 121.223 0.174 0.000 2.282 341 L HA 0.782 5.124 4.340 0.002 0.000 0.288 341 L C 1.068 178.058 176.870 0.200 0.000 1.033 341 L CA 1.486 56.444 54.840 0.195 0.000 0.807 341 L CB 0.980 43.157 42.059 0.197 0.000 1.209 341 L HN 0.953 nan 8.230 nan 0.000 0.423 342 G N 3.065 111.947 108.800 0.136 0.000 2.257 342 G HA2 -0.220 3.742 3.960 0.002 0.000 0.267 342 G HA3 -0.220 3.742 3.960 0.002 0.000 0.267 342 G C 1.033 175.962 174.900 0.049 0.000 0.984 342 G CA 0.531 45.694 45.100 0.107 0.000 0.626 342 G HN 1.995 nan 8.290 nan 0.000 0.540 343 G N -0.585 108.235 108.800 0.034 0.000 2.141 343 G HA2 -0.001 3.960 3.960 0.002 0.000 0.231 343 G HA3 -0.001 3.960 3.960 0.002 0.000 0.231 343 G C 0.481 175.344 174.900 -0.061 0.000 0.984 343 G CA 1.369 46.466 45.100 -0.005 0.000 0.660 343 G HN 1.770 nan 8.290 nan 0.000 0.525 344 E N -1.885 118.245 120.200 -0.116 0.000 2.633 344 E HA 0.261 4.613 4.350 0.002 0.000 0.214 344 E C -0.325 176.009 176.600 -0.442 0.000 0.898 344 E CA -0.407 55.813 56.400 -0.300 0.000 1.422 344 E CB 0.550 29.985 29.700 -0.442 0.000 1.398 344 E HN 0.402 nan 8.360 nan 0.000 0.752 345 Y N 3.412 123.727 120.300 0.024 0.000 2.345 345 Y HA 0.396 4.947 4.550 0.001 0.000 0.331 345 Y C -2.405 173.514 175.900 0.031 0.000 0.959 345 Y CA -3.005 55.111 58.100 0.027 0.000 1.204 345 Y CB 1.394 39.869 38.460 0.026 0.000 1.135 345 Y HN -0.072 nan 8.280 nan 0.000 0.477 346 P HA 0.161 nan 4.420 nan 0.000 0.276 346 P C -1.023 176.340 177.300 0.105 0.000 1.235 346 P CA -0.059 63.096 63.100 0.092 0.000 0.772 346 P CB 1.685 33.417 31.700 0.053 0.000 0.871 347 L N 3.014 124.291 121.223 0.090 0.000 2.354 347 L HA 0.472 4.813 4.340 0.002 0.000 0.269 347 L C 0.591 177.490 176.870 0.049 0.000 1.005 347 L CA -0.600 54.292 54.840 0.087 0.000 0.819 347 L CB 1.635 43.775 42.059 0.135 0.000 1.311 347 L HN 0.409 nan 8.230 nan 0.000 0.423 348 E N 1.025 121.251 120.200 0.043 0.000 2.235 348 E HA 0.312 4.663 4.350 0.002 0.000 0.265 348 E C -0.879 175.734 176.600 0.021 0.000 0.940 348 E CA -1.121 55.291 56.400 0.021 0.000 0.819 348 E CB 2.044 31.755 29.700 0.018 0.000 1.206 348 E HN 0.293 nan 8.360 nan 0.000 0.409 349 K N 0.464 120.865 120.400 0.001 0.000 2.504 349 K HA -0.069 4.252 4.320 0.002 0.000 0.278 349 K C 0.701 177.320 176.600 0.033 0.000 1.025 349 K CA 1.398 57.688 56.287 0.005 0.000 1.093 349 K CB -0.142 32.347 32.500 -0.018 0.000 0.873 349 K HN 0.816 nan 8.250 nan 0.000 0.483 350 G N 3.244 112.102 108.800 0.098 0.000 2.176 350 G HA2 -0.212 3.749 3.960 0.002 0.000 0.253 350 G HA3 -0.212 3.749 3.960 0.002 0.000 0.253 350 G C -0.319 174.653 174.900 0.120 0.000 0.979 350 G CA 0.157 45.321 45.100 0.106 0.000 0.641 350 G HN 0.730 nan 8.290 nan 0.000 0.530 351 D N 1.022 121.489 120.400 0.112 0.000 2.424 351 D HA 0.369 5.010 4.640 0.002 0.000 0.244 351 D C 0.609 176.980 176.300 0.118 0.000 1.134 351 D CA 0.281 54.335 54.000 0.091 0.000 0.881 351 D CB 0.945 41.792 40.800 0.078 0.000 1.191 351 D HN 0.561 nan 8.370 nan 0.000 0.445 352 E N 2.178 122.409 120.200 0.051 0.000 2.249 352 E HA 0.361 4.713 4.350 0.002 0.000 0.280 352 E C -0.933 175.599 176.600 -0.114 0.000 1.016 352 E CA -0.544 55.855 56.400 -0.001 0.000 0.830 352 E CB 0.636 30.315 29.700 -0.035 0.000 1.081 352 E HN 0.331 nan 8.360 nan 0.000 0.395 353 L N 4.517 125.633 121.223 -0.179 0.000 2.365 353 L HA 0.506 4.848 4.340 0.002 0.000 0.273 353 L C -0.430 176.189 176.870 -0.419 0.000 1.000 353 L CA -0.990 53.656 54.840 -0.323 0.000 0.819 353 L CB 1.789 43.623 42.059 -0.375 0.000 1.284 353 L HN 0.610 nan 8.230 nan 0.000 0.418 354 M N 3.043 122.296 119.600 -0.578 0.000 2.181 354 M HA 0.438 4.919 4.480 0.002 0.000 0.323 354 M C -1.158 174.821 176.300 -0.535 0.000 1.004 354 M CA -0.404 54.530 55.300 -0.611 0.000 0.941 354 M CB 1.690 33.729 32.600 -0.935 0.000 1.579 354 M HN 0.248 nan 8.290 nan 0.000 0.427 355 V N 6.030 125.573 119.914 -0.619 0.000 2.432 355 V HA 0.238 4.359 4.120 0.002 0.000 0.271 355 V C -0.424 175.449 176.094 -0.368 0.000 1.046 355 V CA -0.641 61.303 62.300 -0.593 0.000 0.945 355 V CB 0.948 32.134 31.823 -1.062 0.000 0.992 355 V HN 0.696 nan 8.190 nan 0.000 0.471 356 L N 6.875 127.983 121.223 -0.191 0.000 2.315 356 L HA 0.425 4.766 4.340 0.002 0.000 0.278 356 L C 0.985 177.788 176.870 -0.111 0.000 1.088 356 L CA 0.567 55.358 54.840 -0.082 0.000 0.899 356 L CB 0.187 42.248 42.059 0.002 0.000 1.277 356 L HN 0.582 nan 8.230 nan 0.000 0.431 357 I N 4.542 125.029 120.570 -0.138 0.000 2.208 357 I HA -0.172 3.999 4.170 0.002 0.000 0.245 357 I C -0.548 175.355 176.117 -0.358 0.000 1.097 357 I CA 1.079 62.229 61.300 -0.251 0.000 1.363 357 I CB -1.174 36.702 38.000 -0.206 0.000 1.051 357 I HN 0.509 nan 8.210 nan 0.000 0.413 358 P HA -0.151 nan 4.420 nan 0.000 0.220 358 P C 1.549 178.755 177.300 -0.156 0.000 1.148 358 P CA 1.192 64.162 63.100 -0.216 0.000 0.803 358 P CB -0.027 31.596 31.700 -0.127 0.000 0.782 359 Q N -0.895 118.855 119.800 -0.083 0.000 2.096 359 Q HA -0.040 4.302 4.340 0.002 0.000 0.197 359 Q C 2.127 178.143 176.000 0.027 0.000 0.964 359 Q CA 0.785 56.576 55.803 -0.021 0.000 0.838 359 Q CB -1.321 27.426 28.738 0.014 0.000 0.906 359 Q HN 0.205 nan 8.270 nan 0.000 0.444 360 L N 0.883 122.118 121.223 0.020 0.000 2.051 360 L HA -0.222 4.119 4.340 0.002 0.000 0.214 360 L C 1.797 178.857 176.870 0.316 0.000 1.076 360 L CA 1.970 56.886 54.840 0.128 0.000 0.758 360 L CB -0.637 41.475 42.059 0.087 0.000 0.890 360 L HN 0.346 nan 8.230 nan 0.000 0.433 361 H N -1.466 117.661 119.070 0.095 0.000 2.563 361 H HA 0.084 4.641 4.556 0.002 0.000 0.272 361 H C 0.994 176.183 175.328 -0.231 0.000 1.005 361 H CA 0.017 56.044 56.048 -0.035 0.000 1.171 361 H CB 0.182 29.853 29.762 -0.151 0.000 1.351 361 H HN 0.331 nan 8.280 nan 0.000 0.602 362 R N 0.661 121.201 120.500 0.066 0.000 2.613 362 R HA 0.018 4.359 4.340 0.002 0.000 0.361 362 R C -0.420 175.976 176.300 0.159 0.000 1.072 362 R CA -0.205 55.914 56.100 0.031 0.000 1.089 362 R CB 0.617 30.894 30.300 -0.038 0.000 1.343 362 R HN 0.116 nan 8.270 nan 0.000 0.571 363 D N 1.511 122.097 120.400 0.310 0.000 2.344 363 D HA 0.012 4.653 4.640 0.002 0.000 0.253 363 D C 0.553 176.983 176.300 0.216 0.000 1.255 363 D CA 0.332 54.468 54.000 0.226 0.000 0.894 363 D CB 0.942 41.862 40.800 0.200 0.000 1.067 363 D HN 0.003 nan 8.370 nan 0.000 0.492 364 K N 1.248 121.725 120.400 0.129 0.000 2.211 364 K HA -0.143 4.179 4.320 0.002 0.000 0.204 364 K C 1.879 178.509 176.600 0.051 0.000 1.047 364 K CA 1.511 57.856 56.287 0.097 0.000 0.935 364 K CB 0.001 32.538 32.500 0.061 0.000 0.728 364 K HN 0.522 nan 8.250 nan 0.000 0.452 365 T N -0.933 113.636 114.554 0.025 0.000 3.007 365 T HA -0.021 4.330 4.350 0.002 0.000 0.270 365 T C 1.646 176.293 174.700 -0.088 0.000 1.107 365 T CA 0.635 62.723 62.100 -0.021 0.000 1.118 365 T CB 0.017 68.877 68.868 -0.012 0.000 0.889 365 T HN -0.008 nan 8.240 nan 0.000 0.506 366 I N -1.707 118.775 120.570 -0.147 0.000 3.300 366 I HA 0.269 4.440 4.170 0.002 0.000 0.279 366 I C 1.541 177.358 176.117 -0.501 0.000 1.172 366 I CA 0.349 61.413 61.300 -0.393 0.000 1.431 366 I CB -0.546 37.104 38.000 -0.583 0.000 1.240 366 I HN 0.322 nan 8.210 nan 0.000 0.453 367 W N 1.658 122.922 121.300 -0.060 0.000 2.996 367 W HA 0.410 5.073 4.660 0.006 0.000 0.270 367 W C 1.326 177.792 176.519 -0.088 0.000 1.280 367 W CA 0.962 58.248 57.345 -0.099 0.000 1.549 367 W CB 0.293 29.694 29.460 -0.098 0.000 1.079 367 W HN 0.224 nan 8.180 nan 0.000 0.629 368 G N 0.875 109.731 108.800 0.094 0.000 2.483 368 G HA2 -0.255 3.707 3.960 0.002 0.000 0.521 368 G HA3 -0.255 3.707 3.960 0.002 0.000 0.521 368 G C -0.391 174.549 174.900 0.065 0.000 1.278 368 G CA -0.124 45.005 45.100 0.049 0.000 0.965 368 G HN 0.084 nan 8.290 nan 0.000 0.504 369 D N 0.308 120.732 120.400 0.040 0.000 2.346 369 D HA 0.149 4.790 4.640 0.002 0.000 0.206 369 D C 1.385 177.705 176.300 0.032 0.000 1.001 369 D CA 0.860 54.882 54.000 0.036 0.000 0.871 369 D CB 0.173 40.987 40.800 0.024 0.000 0.943 369 D HN 0.538 nan 8.370 nan 0.000 0.518 370 D N 0.880 121.297 120.400 0.028 0.000 2.663 370 D HA -0.050 4.591 4.640 0.002 0.000 0.243 370 D C 1.502 177.802 176.300 0.001 0.000 1.218 370 D CA -0.107 53.903 54.000 0.017 0.000 0.846 370 D CB 0.035 40.841 40.800 0.011 0.000 1.014 370 D HN 0.009 nan 8.370 nan 0.000 0.476 371 V N 0.024 119.942 119.914 0.007 0.000 2.469 371 V HA -0.234 3.887 4.120 0.002 0.000 0.251 371 V C 1.960 178.002 176.094 -0.086 0.000 1.064 371 V CA 1.773 64.053 62.300 -0.033 0.000 1.066 371 V CB -0.243 31.591 31.823 0.019 0.000 0.667 371 V HN 0.154 nan 8.190 nan 0.000 0.461 372 E N -0.446 119.732 120.200 -0.037 0.000 2.479 372 E HA 0.071 4.423 4.350 0.002 0.000 0.193 372 E C 0.472 177.083 176.600 0.019 0.000 1.049 372 E CA 0.005 56.393 56.400 -0.021 0.000 0.870 372 E CB 0.162 29.872 29.700 0.016 0.000 0.944 372 E HN 0.607 nan 8.360 nan 0.000 0.492 373 E N -0.748 119.455 120.200 0.005 0.000 2.248 373 E HA 0.249 4.600 4.350 0.002 0.000 0.272 373 E C -1.200 175.407 176.600 0.013 0.000 1.008 373 E CA -0.641 55.788 56.400 0.049 0.000 0.856 373 E CB 0.626 30.350 29.700 0.039 0.000 1.120 373 E HN 0.031 nan 8.360 nan 0.000 0.397 374 F N 3.002 122.908 119.950 -0.073 0.000 2.406 374 F HA 0.290 4.818 4.527 0.003 0.000 0.358 374 F C -0.216 175.541 175.800 -0.072 0.000 1.161 374 F CA -0.230 57.669 58.000 -0.168 0.000 1.185 374 F CB 0.106 39.011 39.000 -0.158 0.000 1.421 374 F HN 0.170 nan 8.300 nan 0.000 0.576 375 R N 7.093 127.312 120.500 -0.469 0.000 2.363 375 R HA 0.225 4.567 4.340 0.002 0.000 0.297 375 R C -2.047 174.013 176.300 -0.400 0.000 1.208 375 R CA -1.564 54.340 56.100 -0.326 0.000 1.121 375 R CB 1.040 31.252 30.300 -0.147 0.000 1.124 375 R HN 0.346 nan 8.270 nan 0.000 0.561 376 P HA -0.181 nan 4.420 nan 0.000 0.218 376 P C 0.395 177.632 177.300 -0.105 0.000 1.146 376 P CA 1.189 64.069 63.100 -0.366 0.000 0.813 376 P CB 0.426 31.820 31.700 -0.510 0.000 0.778 377 E N -0.897 119.285 120.200 -0.029 0.000 2.333 377 E HA -0.134 4.217 4.350 0.002 0.000 0.198 377 E C 1.839 178.423 176.600 -0.027 0.000 1.007 377 E CA 0.637 57.059 56.400 0.035 0.000 0.845 377 E CB -0.565 29.168 29.700 0.057 0.000 0.766 377 E HN 0.255 nan 8.360 nan 0.000 0.507 378 R N -0.520 119.920 120.500 -0.101 0.000 2.170 378 R HA -0.133 4.208 4.340 0.002 0.000 0.242 378 R C 0.721 176.796 176.300 -0.375 0.000 1.145 378 R CA 1.036 56.995 56.100 -0.236 0.000 0.984 378 R CB -0.255 29.836 30.300 -0.349 0.000 0.869 378 R HN 0.201 nan 8.270 nan 0.000 0.455 379 F N -0.120 119.758 119.950 -0.119 0.000 2.668 379 F HA 0.150 4.679 4.527 0.002 0.000 0.297 379 F C 1.631 177.392 175.800 -0.065 0.000 1.124 379 F CA -0.242 57.688 58.000 -0.117 0.000 1.353 379 F CB 0.321 39.207 39.000 -0.191 0.000 0.992 379 F HN -0.067 nan 8.300 nan 0.000 0.524 380 E N 0.643 120.873 120.200 0.049 0.000 2.150 380 E HA -0.161 4.190 4.350 0.002 0.000 0.193 380 E C 0.571 177.197 176.600 0.043 0.000 0.985 380 E CA 0.729 57.165 56.400 0.061 0.000 0.814 380 E CB 0.125 29.854 29.700 0.049 0.000 0.752 380 E HN 0.088 nan 8.360 nan 0.000 0.466 381 N N -0.529 118.178 118.700 0.011 0.000 2.623 381 N HA 0.167 4.908 4.740 0.002 0.000 0.256 381 N C -2.441 173.068 175.510 -0.002 0.000 1.045 381 N CA -2.034 51.020 53.050 0.007 0.000 0.863 381 N CB 1.428 39.908 38.487 -0.012 0.000 1.182 381 N HN -0.184 nan 8.380 nan 0.000 0.523 382 P HA 0.085 nan 4.420 nan 0.000 0.225 382 P C 0.615 177.936 177.300 0.035 0.000 1.156 382 P CA 0.607 63.747 63.100 0.068 0.000 0.787 382 P CB 0.457 32.236 31.700 0.131 0.000 0.802 383 S N -0.335 115.376 115.700 0.018 0.000 2.561 383 S HA 0.074 4.545 4.470 0.002 0.000 0.225 383 S C 1.717 176.299 174.600 -0.031 0.000 0.977 383 S CA 0.733 58.935 58.200 0.003 0.000 0.926 383 S CB -0.547 62.658 63.200 0.008 0.000 0.769 383 S HN 0.158 nan 8.310 nan 0.000 0.533 384 A N 0.649 123.436 122.820 -0.056 0.000 2.278 384 A HA 0.386 4.707 4.320 0.002 0.000 0.212 384 A C 0.505 178.001 177.584 -0.147 0.000 1.213 384 A CA -0.078 51.904 52.037 -0.092 0.000 0.840 384 A CB -0.224 18.718 19.000 -0.096 0.000 0.866 384 A HN 0.424 nan 8.150 nan 0.000 0.489 385 I N 2.509 122.994 120.570 -0.142 0.000 2.321 385 I HA 0.243 4.414 4.170 0.002 0.000 0.291 385 I C -1.952 174.074 176.117 -0.152 0.000 0.998 385 I CA -2.246 58.924 61.300 -0.217 0.000 1.227 385 I CB 1.553 39.449 38.000 -0.172 0.000 1.368 385 I HN 0.125 nan 8.210 nan 0.000 0.466 386 P HA -0.033 nan 4.420 nan 0.000 0.266 386 P C -0.598 176.653 177.300 -0.081 0.000 1.195 386 P CA -0.186 62.836 63.100 -0.130 0.000 0.768 386 P CB 0.555 32.162 31.700 -0.154 0.000 0.838 387 Q N 1.020 120.767 119.800 -0.089 0.000 2.310 387 Q HA -0.127 4.215 4.340 0.002 0.000 0.315 387 Q C 0.308 176.230 176.000 -0.129 0.000 1.081 387 Q CA 0.917 56.605 55.803 -0.191 0.000 0.981 387 Q CB -0.261 28.317 28.738 -0.267 0.000 1.184 387 Q HN 0.616 nan 8.270 nan 0.000 0.389 388 H N -0.403 118.736 119.070 0.115 0.000 2.958 388 H HA -0.285 4.272 4.556 0.001 0.000 0.274 388 H C 0.723 176.155 175.328 0.174 0.000 1.184 388 H CA 0.397 56.529 56.048 0.139 0.000 1.143 388 H CB -1.246 28.576 29.762 0.098 0.000 1.297 388 H HN 0.682 nan 8.280 nan 0.000 0.356 389 A N -0.008 122.959 122.820 0.244 0.000 1.984 389 A HA 0.182 4.503 4.320 0.002 0.000 0.214 389 A C 0.587 178.535 177.584 0.607 0.000 1.173 389 A CA 0.737 52.947 52.037 0.289 0.000 0.673 389 A CB 0.358 19.364 19.000 0.010 0.000 0.830 389 A HN 0.254 nan 8.150 nan 0.000 0.453 390 F N 1.116 121.296 119.950 0.384 0.000 2.366 390 F HA 0.480 5.007 4.527 0.001 0.000 0.366 390 F C -0.135 175.908 175.800 0.404 0.000 1.096 390 F CA -1.307 56.933 58.000 0.400 0.000 1.060 390 F CB 1.137 40.357 39.000 0.367 0.000 1.282 390 F HN -0.139 nan 8.300 nan 0.000 0.450 391 K N 7.554 128.144 120.400 0.316 0.000 3.237 391 K HA 0.225 4.546 4.320 0.002 0.000 0.197 391 K C -2.200 174.351 176.600 -0.081 0.000 1.133 391 K CA -1.079 55.277 56.287 0.115 0.000 0.944 391 K CB 0.892 33.558 32.500 0.277 0.000 0.952 391 K HN 0.357 nan 8.250 nan 0.000 0.515 392 P HA -0.035 nan 4.420 nan 0.000 0.229 392 P C 0.429 177.366 177.300 -0.605 0.000 1.160 392 P CA 0.638 63.442 63.100 -0.493 0.000 0.777 392 P CB 0.105 31.374 31.700 -0.719 0.000 0.814 393 F N 0.011 119.868 119.950 -0.155 0.000 2.647 393 F HA 0.461 4.989 4.527 0.001 0.000 0.300 393 F C 1.700 177.370 175.800 -0.218 0.000 1.106 393 F CA 0.457 58.381 58.000 -0.128 0.000 1.313 393 F CB -0.056 38.900 39.000 -0.074 0.000 1.007 393 F HN 0.054 nan 8.300 nan 0.000 0.536 394 G N 1.332 109.955 108.800 -0.295 0.000 2.568 394 G HA2 -0.235 3.727 3.960 0.002 0.000 0.222 394 G HA3 -0.235 3.727 3.960 0.002 0.000 0.222 394 G C -1.080 173.573 174.900 -0.412 0.000 1.321 394 G CA -0.500 44.120 45.100 -0.799 0.000 0.893 394 G HN 0.443 nan 8.290 nan 0.000 0.569 395 N N -0.102 118.389 118.700 -0.348 0.000 2.229 395 N HA 0.690 5.431 4.740 0.002 0.000 0.298 395 N C 0.807 176.325 175.510 0.014 0.000 1.114 395 N CA 1.675 54.699 53.050 -0.044 0.000 0.776 395 N CB 1.559 40.089 38.487 0.072 0.000 1.501 395 N HN 2.433 nan 8.380 nan 0.000 0.474 396 G N 1.976 110.824 108.800 0.080 0.000 2.596 396 G HA2 -0.381 3.580 3.960 0.002 0.000 0.295 396 G HA3 -0.381 3.580 3.960 0.002 0.000 0.295 396 G C 0.565 175.521 174.900 0.093 0.000 1.240 396 G CA 0.831 45.982 45.100 0.085 0.000 0.985 396 G HN 0.843 nan 8.290 nan 0.000 0.555 397 Q N -0.127 119.720 119.800 0.079 0.000 2.432 397 Q HA 0.165 4.506 4.340 0.002 0.000 0.205 397 Q C 1.644 177.742 176.000 0.163 0.000 0.945 397 Q CA 0.881 56.766 55.803 0.137 0.000 0.924 397 Q CB 0.190 28.980 28.738 0.086 0.000 1.016 397 Q HN 0.413 nan 8.270 nan 0.000 0.503 398 R N 0.984 121.504 120.500 0.033 0.000 2.568 398 R HA 0.426 4.767 4.340 0.002 0.000 0.288 398 R C 0.041 176.366 176.300 0.043 0.000 1.077 398 R CA 0.226 56.345 56.100 0.031 0.000 1.102 398 R CB -0.022 30.202 30.300 -0.127 0.000 1.278 398 R HN 0.318 nan 8.270 nan 0.000 0.560 399 A N 0.140 123.001 122.820 0.068 0.000 2.250 399 A HA 0.187 4.508 4.320 0.002 0.000 0.283 399 A C 0.043 177.675 177.584 0.079 0.000 1.206 399 A CA -0.442 51.612 52.037 0.029 0.000 0.840 399 A CB 0.418 19.451 19.000 0.055 0.000 1.220 399 A HN 0.430 nan 8.150 nan 0.000 0.505 400 C N 0.809 120.159 119.300 0.083 0.000 2.555 400 C HA 0.284 4.745 4.460 0.002 0.000 0.385 400 C C 1.790 176.748 174.990 -0.053 0.000 1.296 400 C CA -0.124 58.935 59.018 0.068 0.000 1.757 400 C CB -2.066 25.793 27.740 0.198 0.000 2.445 400 C HN 0.736 nan 8.230 nan 0.000 0.571 401 I N 4.788 125.291 120.570 -0.113 0.000 2.315 401 I HA 0.013 4.184 4.170 0.002 0.000 0.248 401 I C 2.134 177.970 176.117 -0.469 0.000 1.117 401 I CA 1.890 63.022 61.300 -0.279 0.000 1.404 401 I CB -0.143 37.636 38.000 -0.368 0.000 1.071 401 I HN 0.905 nan 8.210 nan 0.000 0.419 402 G N 0.039 108.531 108.800 -0.514 0.000 2.990 402 G HA2 -0.194 3.767 3.960 0.002 0.000 0.206 402 G HA3 -0.194 3.767 3.960 0.002 0.000 0.206 402 G C 1.258 176.102 174.900 -0.092 0.000 1.169 402 G CA 0.184 45.101 45.100 -0.306 0.000 0.819 402 G HN 0.529 nan 8.290 nan 0.000 0.517 403 Q N -0.471 119.172 119.800 -0.260 0.000 2.077 403 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 403 Q C 2.429 178.266 176.000 -0.271 0.000 0.989 403 Q CA 1.871 57.305 55.803 -0.614 0.000 0.853 403 Q CB 0.003 28.262 28.738 -0.797 0.000 0.907 403 Q HN 0.411 nan 8.270 nan 0.000 0.418 404 Q N -0.625 119.150 119.800 -0.042 0.000 2.123 404 Q HA -0.068 4.273 4.340 0.002 0.000 0.199 404 Q C 1.564 177.700 176.000 0.227 0.000 0.966 404 Q CA 1.155 57.014 55.803 0.093 0.000 0.845 404 Q CB -0.384 28.432 28.738 0.129 0.000 0.907 404 Q HN 0.419 nan 8.270 nan 0.000 0.439 405 F N 0.708 120.745 119.950 0.145 0.000 2.102 405 F HA -0.141 4.386 4.527 0.002 0.000 0.298 405 F C 1.981 177.885 175.800 0.173 0.000 1.105 405 F CA 1.368 59.479 58.000 0.186 0.000 1.239 405 F CB -0.540 38.584 39.000 0.206 0.000 0.991 405 F HN 0.067 nan 8.300 nan 0.000 0.474 406 A N 0.392 123.484 122.820 0.453 0.000 1.902 406 A HA -0.147 4.174 4.320 0.002 0.000 0.217 406 A C 2.304 180.054 177.584 0.276 0.000 1.181 406 A CA 1.883 54.139 52.037 0.365 0.000 0.623 406 A CB -1.164 18.038 19.000 0.337 0.000 0.818 406 A HN 0.485 nan 8.150 nan 0.000 0.443 407 L N -2.054 119.304 121.223 0.226 0.000 2.156 407 L HA -0.118 4.223 4.340 0.002 0.000 0.208 407 L C 2.577 179.554 176.870 0.179 0.000 1.095 407 L CA 1.470 56.428 54.840 0.196 0.000 0.770 407 L CB -0.568 41.586 42.059 0.158 0.000 0.914 407 L HN 0.586 nan 8.230 nan 0.000 0.439 408 H N 0.200 119.324 119.070 0.090 0.000 2.326 408 H HA -0.223 4.334 4.556 0.002 0.000 0.301 408 H C 2.163 177.521 175.328 0.050 0.000 1.081 408 H CA 2.046 58.133 56.048 0.064 0.000 1.334 408 H CB 0.254 30.057 29.762 0.068 0.000 1.385 408 H HN 0.274 nan 8.280 nan 0.000 0.504 409 E N 0.496 120.764 120.200 0.114 0.000 2.033 409 E HA -0.208 4.144 4.350 0.002 0.000 0.199 409 E C 2.308 178.945 176.600 0.060 0.000 1.011 409 E CA 1.812 58.247 56.400 0.058 0.000 0.815 409 E CB -0.749 29.016 29.700 0.109 0.000 0.755 409 E HN 0.498 nan 8.360 nan 0.000 0.451 410 A N -0.313 122.574 122.820 0.112 0.000 1.908 410 A HA -0.211 4.110 4.320 0.002 0.000 0.218 410 A C 2.515 180.145 177.584 0.077 0.000 1.181 410 A CA 2.404 54.510 52.037 0.115 0.000 0.627 410 A CB -1.254 17.840 19.000 0.158 0.000 0.818 410 A HN 0.448 nan 8.150 nan 0.000 0.445 411 T N -0.031 114.547 114.554 0.040 0.000 2.821 411 T HA -0.113 4.239 4.350 0.002 0.000 0.267 411 T C 1.823 176.511 174.700 -0.019 0.000 1.046 411 T CA 1.423 63.529 62.100 0.009 0.000 1.139 411 T CB -0.343 68.509 68.868 -0.027 0.000 0.871 411 T HN 0.367 nan 8.240 nan 0.000 0.454 412 L N 1.318 122.493 121.223 -0.079 0.000 2.005 412 L HA 0.000 4.342 4.340 0.002 0.000 0.207 412 L C 2.410 179.287 176.870 0.011 0.000 1.072 412 L CA 1.586 56.389 54.840 -0.063 0.000 0.744 412 L CB -0.807 41.181 42.059 -0.118 0.000 0.895 412 L HN 0.050 nan 8.230 nan 0.000 0.433 413 V N -0.341 119.587 119.914 0.023 0.000 2.270 413 V HA -0.287 3.834 4.120 0.002 0.000 0.245 413 V C 2.622 178.775 176.094 0.098 0.000 1.043 413 V CA 1.984 64.312 62.300 0.046 0.000 1.014 413 V CB -0.547 31.303 31.823 0.044 0.000 0.645 413 V HN 0.460 nan 8.190 nan 0.000 0.447 414 L N 0.152 121.440 121.223 0.109 0.000 2.042 414 L HA -0.140 4.201 4.340 0.002 0.000 0.210 414 L C 2.513 179.481 176.870 0.163 0.000 1.076 414 L CA 1.958 56.885 54.840 0.144 0.000 0.749 414 L CB -0.998 41.139 42.059 0.131 0.000 0.893 414 L HN 0.503 nan 8.230 nan 0.000 0.432 415 G N -0.626 108.248 108.800 0.124 0.000 2.418 415 G HA2 -0.296 3.665 3.960 0.002 0.000 0.217 415 G HA3 -0.296 3.665 3.960 0.002 0.000 0.217 415 G C 1.565 176.561 174.900 0.159 0.000 1.158 415 G CA 0.675 45.850 45.100 0.125 0.000 0.771 415 G HN 0.249 nan 8.290 nan 0.000 0.545 416 M N -0.330 119.372 119.600 0.170 0.000 2.229 416 M HA 0.112 4.593 4.480 0.002 0.000 0.264 416 M C 2.683 179.207 176.300 0.373 0.000 1.063 416 M CA 1.020 56.469 55.300 0.248 0.000 1.114 416 M CB -0.216 32.488 32.600 0.173 0.000 1.387 416 M HN 0.215 nan 8.290 nan 0.000 0.420 417 M N -0.097 119.736 119.600 0.388 0.000 2.117 417 M HA -0.199 4.282 4.480 0.002 0.000 0.262 417 M C 1.914 178.635 176.300 0.702 0.000 1.065 417 M CA 1.560 57.257 55.300 0.663 0.000 1.114 417 M CB -0.291 32.694 32.600 0.641 0.000 1.361 417 M HN 0.263 nan 8.290 nan 0.000 0.408 418 L N -0.590 120.914 121.223 0.469 0.000 2.240 418 L HA -0.119 4.222 4.340 0.002 0.000 0.211 418 L C 2.459 179.461 176.870 0.219 0.000 1.106 418 L CA 0.792 55.870 54.840 0.396 0.000 0.793 418 L CB -0.545 41.685 42.059 0.285 0.000 0.927 418 L HN 0.300 nan 8.230 nan 0.000 0.446 419 K N -0.263 120.221 120.400 0.141 0.000 2.155 419 K HA -0.150 4.171 4.320 0.002 0.000 0.203 419 K C 1.481 177.920 176.600 -0.269 0.000 1.052 419 K CA 1.351 57.597 56.287 -0.069 0.000 0.948 419 K CB 0.135 32.560 32.500 -0.126 0.000 0.728 419 K HN 0.377 nan 8.250 nan 0.000 0.448 420 H N -2.194 116.812 119.070 -0.107 0.000 2.874 420 H HA 0.247 4.804 4.556 0.002 0.000 0.264 420 H C -0.798 174.044 175.328 -0.810 0.000 1.007 420 H CA -0.045 55.724 56.048 -0.465 0.000 1.207 420 H CB 0.577 29.924 29.762 -0.692 0.000 1.487 420 H HN -0.064 nan 8.280 nan 0.000 0.505 421 F N 0.185 120.146 119.950 0.018 0.000 2.599 421 F HA 0.315 4.843 4.527 0.002 0.000 0.311 421 F C -0.519 175.075 175.800 -0.343 0.000 1.076 421 F CA -1.271 56.580 58.000 -0.248 0.000 0.937 421 F CB 1.793 40.436 39.000 -0.594 0.000 1.282 421 F HN -0.144 nan 8.300 nan 0.000 0.460 422 D N 1.469 121.767 120.400 -0.169 0.000 2.185 422 D HA 0.425 5.066 4.640 0.002 0.000 0.247 422 D C -1.140 174.980 176.300 -0.299 0.000 1.027 422 D CA -0.052 53.881 54.000 -0.112 0.000 0.861 422 D CB 1.930 42.715 40.800 -0.026 0.000 1.202 422 D HN 0.162 nan 8.370 nan 0.000 0.453 423 F N 0.758 120.758 119.950 0.083 0.000 2.492 423 F HA 0.301 4.829 4.527 0.002 0.000 0.327 423 F C 0.709 176.520 175.800 0.018 0.000 1.079 423 F CA -0.756 57.259 58.000 0.026 0.000 0.967 423 F CB 1.940 40.958 39.000 0.029 0.000 1.169 423 F HN 0.094 nan 8.300 nan 0.000 0.472 424 E N 1.394 121.695 120.200 0.168 0.000 2.234 424 E HA 0.132 4.483 4.350 0.002 0.000 0.266 424 E C -1.653 175.042 176.600 0.158 0.000 0.877 424 E CA -0.666 55.807 56.400 0.123 0.000 0.758 424 E CB 1.605 31.343 29.700 0.063 0.000 1.170 424 E HN 0.580 nan 8.360 nan 0.000 0.415 425 D N 3.129 123.610 120.400 0.136 0.000 2.631 425 D HA 0.030 4.671 4.640 0.002 0.000 0.227 425 D C 1.010 177.359 176.300 0.082 0.000 1.146 425 D CA -0.078 53.998 54.000 0.126 0.000 1.009 425 D CB -0.250 40.612 40.800 0.105 0.000 1.057 425 D HN 0.628 nan 8.370 nan 0.000 0.509 426 H N -0.541 118.527 119.070 -0.004 0.000 2.518 426 H HA -0.102 4.455 4.556 0.002 0.000 0.292 426 H C 1.334 176.653 175.328 -0.014 0.000 1.068 426 H CA 1.603 57.640 56.048 -0.018 0.000 1.275 426 H CB -0.022 29.714 29.762 -0.044 0.000 1.375 426 H HN 0.221 nan 8.280 nan 0.000 0.563 427 T N -3.281 111.011 114.554 -0.438 0.000 3.054 427 T HA 0.039 4.391 4.350 0.002 0.000 0.255 427 T C 0.657 175.303 174.700 -0.090 0.000 1.035 427 T CA -0.123 61.804 62.100 -0.287 0.000 0.941 427 T CB -0.258 68.398 68.868 -0.354 0.000 1.026 427 T HN 0.552 nan 8.240 nan 0.000 0.533 428 N N 1.323 120.005 118.700 -0.030 0.000 2.696 428 N HA -0.201 4.540 4.740 0.002 0.000 0.256 428 N C -0.675 174.871 175.510 0.060 0.000 1.031 428 N CA 0.163 53.225 53.050 0.019 0.000 0.730 428 N CB -1.339 37.146 38.487 -0.004 0.000 0.894 428 N HN 0.739 nan 8.380 nan 0.000 0.544 429 Y N 1.034 121.332 120.300 -0.004 0.000 2.811 429 Y HA 0.008 4.559 4.550 0.002 0.000 0.334 429 Y C 0.573 176.504 175.900 0.051 0.000 1.247 429 Y CA 0.609 58.733 58.100 0.039 0.000 1.526 429 Y CB 0.480 39.045 38.460 0.175 0.000 1.284 429 Y HN 0.128 nan 8.280 nan 0.000 0.586 430 E N 6.471 126.329 120.200 -0.569 0.000 2.115 430 E HA 0.144 4.495 4.350 0.002 0.000 0.282 430 E C -1.023 174.919 176.600 -1.097 0.000 0.987 430 E CA -1.086 54.958 56.400 -0.593 0.000 0.797 430 E CB 1.029 30.549 29.700 -0.299 0.000 1.086 430 E HN 0.631 nan 8.360 nan 0.000 0.397 431 L N 4.367 125.092 121.223 -0.831 0.000 2.628 431 L HA -0.072 4.269 4.340 0.002 0.000 0.274 431 L C -0.468 176.131 176.870 -0.452 0.000 1.209 431 L CA 1.024 55.420 54.840 -0.738 0.000 0.930 431 L CB 0.052 41.772 42.059 -0.566 0.000 1.183 431 L HN 0.415 nan 8.230 nan 0.000 0.492 432 D N 5.251 125.465 120.400 -0.310 0.000 2.696 432 D HA 0.375 5.016 4.640 0.002 0.000 0.251 432 D C -0.954 175.240 176.300 -0.177 0.000 1.188 432 D CA -0.245 53.643 54.000 -0.187 0.000 0.876 432 D CB 0.824 41.559 40.800 -0.108 0.000 1.334 432 D HN 0.440 nan 8.370 nan 0.000 0.540 433 I N 3.418 123.863 120.570 -0.209 0.000 2.312 433 I HA 0.262 4.433 4.170 0.002 0.000 0.290 433 I C 0.469 176.503 176.117 -0.139 0.000 1.008 433 I CA -0.785 60.381 61.300 -0.223 0.000 1.226 433 I CB 1.300 39.083 38.000 -0.362 0.000 1.371 433 I HN 0.177 nan 8.210 nan 0.000 0.468 434 K N 6.773 127.108 120.400 -0.108 0.000 2.172 434 K HA 0.344 4.665 4.320 0.002 0.000 0.276 434 K C -0.571 176.004 176.600 -0.043 0.000 1.013 434 K CA -0.458 55.791 56.287 -0.064 0.000 0.913 434 K CB 0.895 33.364 32.500 -0.052 0.000 1.055 434 K HN 0.536 nan 8.250 nan 0.000 0.461 435 E N 2.595 122.780 120.200 -0.024 0.000 2.175 435 E HA 0.145 4.496 4.350 0.002 0.000 0.278 435 E C -0.106 176.500 176.600 0.011 0.000 0.969 435 E CA -0.446 55.954 56.400 -0.001 0.000 0.796 435 E CB 1.876 31.576 29.700 0.001 0.000 1.104 435 E HN 0.805 nan 8.360 nan 0.000 0.395 436 T N -0.660 113.909 114.554 0.025 0.000 2.101 436 T HA 0.119 4.470 4.350 0.002 0.000 0.186 436 T C 0.998 175.732 174.700 0.058 0.000 0.743 436 T CA -0.609 61.515 62.100 0.039 0.000 1.232 436 T CB -0.239 68.651 68.868 0.037 0.000 2.686 436 T HN 0.288 nan 8.240 nan 0.000 0.449 437 L N 2.244 123.515 121.223 0.079 0.000 2.217 437 L HA 0.270 4.611 4.340 0.002 0.000 0.211 437 L C 0.956 177.877 176.870 0.085 0.000 1.107 437 L CA 1.637 56.538 54.840 0.101 0.000 0.783 437 L CB -0.684 41.459 42.059 0.139 0.000 0.919 437 L HN 1.004 nan 8.230 nan 0.000 0.442 438 T N -2.921 111.669 114.554 0.061 0.000 2.883 438 T HA 0.574 4.925 4.350 0.002 0.000 0.284 438 T C -0.415 174.321 174.700 0.060 0.000 1.041 438 T CA -0.880 61.255 62.100 0.059 0.000 1.007 438 T CB 1.254 70.138 68.868 0.025 0.000 1.220 438 T HN 0.011 nan 8.240 nan 0.000 0.552 439 L N 1.114 122.395 121.223 0.097 0.000 2.346 439 L HA 0.720 5.061 4.340 0.002 0.000 0.276 439 L C -0.257 176.705 176.870 0.153 0.000 1.006 439 L CA -1.016 53.898 54.840 0.123 0.000 0.817 439 L CB 1.797 43.966 42.059 0.184 0.000 1.272 439 L HN 0.893 nan 8.230 nan 0.000 0.421 440 K N 1.974 122.368 120.400 -0.011 0.000 2.532 440 K HA 0.573 4.894 4.320 0.002 0.000 0.265 440 K C -3.030 173.292 176.600 -0.463 0.000 0.948 440 K CA -1.912 54.220 56.287 -0.258 0.000 0.842 440 K CB 2.373 34.781 32.500 -0.154 0.000 1.392 440 K HN 0.116 nan 8.250 nan 0.000 0.436 441 P HA 0.020 nan 4.420 nan 0.000 0.269 441 P C -0.874 176.317 177.300 -0.182 0.000 1.263 441 P CA 0.100 62.906 63.100 -0.489 0.000 0.813 441 P CB 0.795 32.099 31.700 -0.660 0.000 0.868 442 E N 3.402 123.555 120.200 -0.077 0.000 2.344 442 E HA 0.358 4.709 4.350 0.002 0.000 0.270 442 E C 1.361 177.999 176.600 0.064 0.000 1.021 442 E CA 0.746 57.134 56.400 -0.019 0.000 0.887 442 E CB -0.447 29.243 29.700 -0.017 0.000 0.997 442 E HN 0.701 nan 8.360 nan 0.000 0.429 443 G N 4.123 112.924 108.800 0.002 0.000 2.143 443 G HA2 -0.294 3.667 3.960 0.002 0.000 0.249 443 G HA3 -0.294 3.667 3.960 0.002 0.000 0.249 443 G C -0.152 174.620 174.900 -0.214 0.000 0.981 443 G CA 0.020 45.116 45.100 -0.007 0.000 0.665 443 G HN 0.489 nan 8.290 nan 0.000 0.528 444 F N 2.387 121.953 119.950 -0.641 0.000 2.502 444 F HA 0.529 5.057 4.527 0.002 0.000 0.371 444 F C 0.573 176.084 175.800 -0.482 0.000 1.083 444 F CA -0.980 56.386 58.000 -1.055 0.000 1.174 444 F CB 0.704 39.173 39.000 -0.886 0.000 1.096 444 F HN 0.486 nan 8.300 nan 0.000 0.545 445 V N 5.364 124.888 119.914 -0.650 0.000 2.864 445 V HA 0.899 5.020 4.120 0.002 0.000 0.314 445 V C -0.997 174.846 176.094 -0.418 0.000 1.073 445 V CA -0.963 61.069 62.300 -0.448 0.000 0.956 445 V CB 1.136 32.810 31.823 -0.248 0.000 1.023 445 V HN 0.645 nan 8.190 nan 0.000 0.435 446 V N 1.659 121.422 119.914 -0.252 0.000 3.206 446 V HA 0.636 4.757 4.120 0.002 0.000 0.305 446 V C -0.947 175.082 176.094 -0.109 0.000 1.257 446 V CA -0.798 61.431 62.300 -0.118 0.000 1.057 446 V CB 2.763 34.367 31.823 -0.365 0.000 1.075 446 V HN 1.041 nan 8.190 nan 0.000 0.443 447 K N 1.601 121.929 120.400 -0.120 0.000 2.270 447 K HA 0.838 5.160 4.320 0.002 0.000 0.255 447 K C -0.952 175.501 176.600 -0.246 0.000 0.936 447 K CA -0.454 55.659 56.287 -0.289 0.000 0.809 447 K CB 2.004 34.303 32.500 -0.336 0.000 1.131 447 K HN 0.829 nan 8.250 nan 0.000 0.427 448 A N 2.897 125.492 122.820 -0.376 0.000 2.342 448 A HA 0.603 4.924 4.320 0.002 0.000 0.323 448 A C -1.190 176.255 177.584 -0.232 0.000 1.125 448 A CA -0.750 50.996 52.037 -0.485 0.000 0.785 448 A CB 0.861 19.333 19.000 -0.879 0.000 1.221 448 A HN 0.558 nan 8.150 nan 0.000 0.463 449 K N 1.002 121.333 120.400 -0.114 0.000 2.323 449 K HA 0.507 4.828 4.320 0.002 0.000 0.259 449 K C -0.023 176.639 176.600 0.103 0.000 0.947 449 K CA -0.208 56.079 56.287 -0.001 0.000 0.819 449 K CB 1.890 34.367 32.500 -0.037 0.000 1.109 449 K HN 0.622 nan 8.250 nan 0.000 0.429 450 S N 1.748 117.522 115.700 0.123 0.000 2.576 450 S HA 0.111 4.582 4.470 0.002 0.000 0.276 450 S C 0.288 174.840 174.600 -0.080 0.000 1.339 450 S CA -0.250 57.944 58.200 -0.010 0.000 1.039 450 S CB 0.406 63.612 63.200 0.010 0.000 0.902 450 S HN 0.553 nan 8.310 nan 0.000 0.516 451 K N 2.183 122.488 120.400 -0.158 0.000 2.417 451 K HA 0.167 4.488 4.320 0.002 0.000 0.196 451 K C -0.162 176.378 176.600 -0.100 0.000 1.023 451 K CA -0.102 56.115 56.287 -0.117 0.000 1.122 451 K CB -0.052 32.365 32.500 -0.139 0.000 0.850 451 K HN 0.660 nan 8.250 nan 0.000 0.521 452 K N 1.397 121.740 120.400 -0.095 0.000 3.451 452 K HA -0.183 4.138 4.320 0.002 0.000 0.273 452 K C -0.784 175.788 176.600 -0.046 0.000 0.944 452 K CA 0.485 56.738 56.287 -0.057 0.000 0.734 452 K CB -1.423 31.055 32.500 -0.037 0.000 1.437 452 K HN 0.286 nan 8.250 nan 0.000 0.454 453 I N 1.781 122.326 120.570 -0.041 0.000 2.377 453 I HA 0.270 4.441 4.170 0.002 0.000 0.293 453 I C -1.629 174.526 176.117 0.063 0.000 0.987 453 I CA -2.495 58.787 61.300 -0.031 0.000 1.185 453 I CB 1.321 39.227 38.000 -0.158 0.000 1.341 453 I HN -0.010 nan 8.210 nan 0.000 0.455 454 P HA 0.065 nan 4.420 nan 0.000 0.271 454 P C -0.890 176.459 177.300 0.083 0.000 1.216 454 P CA -0.313 62.811 63.100 0.040 0.000 0.771 454 P CB 1.309 33.018 31.700 0.015 0.000 0.864 455 L N 3.646 124.886 121.223 0.028 0.000 2.356 455 L HA 0.563 4.904 4.340 0.002 0.000 0.264 455 L C 0.308 177.167 176.870 -0.019 0.000 1.029 455 L CA -0.162 54.672 54.840 -0.011 0.000 0.897 455 L CB 0.576 42.538 42.059 -0.161 0.000 1.256 455 L HN 0.505 nan 8.230 nan 0.000 0.444 456 G N 1.705 110.507 108.800 0.004 0.000 2.532 456 G HA2 0.798 4.759 3.960 0.002 0.000 0.291 456 G HA3 0.798 4.759 3.960 0.002 0.000 0.291 456 G C -0.381 174.517 174.900 -0.003 0.000 1.349 456 G CA -0.168 44.932 45.100 0.000 0.000 1.038 456 G HN 0.972 nan 8.290 nan 0.000 0.518 457 G N 0.000 108.800 108.800 -0.000 0.000 5.446 457 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 457 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 457 G CA 0.000 45.100 45.100 0.001 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925