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 2j4s_1_B 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 KDXXXXXPLD 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 KKIPL 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 0.000 174.642 174.700 -0.097 0.000 1.109 1 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 1 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 2 I N 2.390 122.914 120.570 -0.077 0.000 3.148 2 I HA 0.060 4.214 4.170 -0.028 0.000 0.317 2 I C 0.825 176.880 176.117 -0.103 0.000 1.237 2 I CA 0.800 62.050 61.300 -0.084 0.000 1.423 2 I CB 0.022 38.000 38.000 -0.038 0.000 1.352 2 I HN 0.510 nan 8.210 nan 0.000 0.526 3 K N 6.369 126.661 120.400 -0.179 0.000 2.270 3 K HA 0.334 4.638 4.320 -0.028 0.000 0.255 3 K C -0.522 176.074 176.600 -0.008 0.000 0.936 3 K CA -0.834 55.363 56.287 -0.150 0.000 0.809 3 K CB 1.494 33.802 32.500 -0.321 0.000 1.131 3 K HN 0.613 nan 8.250 nan 0.000 0.427 4 E N 4.927 125.171 120.200 0.074 0.000 2.223 4 E HA 0.079 4.413 4.350 -0.028 0.000 0.282 4 E C -0.201 176.540 176.600 0.235 0.000 1.046 4 E CA -0.479 56.002 56.400 0.136 0.000 0.857 4 E CB 0.665 30.412 29.700 0.077 0.000 1.055 4 E HN 0.469 nan 8.360 nan 0.000 0.409 5 M N 4.319 124.085 119.600 0.278 0.000 2.228 5 M HA 0.397 4.861 4.480 -0.028 0.000 0.351 5 M C -2.316 174.066 176.300 0.135 0.000 1.233 5 M CA -1.495 53.938 55.300 0.223 0.000 1.129 5 M CB 0.595 33.183 32.600 -0.019 0.000 1.604 5 M HN 0.157 nan 8.290 nan 0.000 0.457 6 P HA 0.043 nan 4.420 nan 0.000 0.268 6 P C -1.614 175.781 177.300 0.158 0.000 1.208 6 P CA 0.058 63.233 63.100 0.126 0.000 0.777 6 P CB 0.473 32.252 31.700 0.131 0.000 0.875 7 Q N 2.200 122.069 119.800 0.115 0.000 2.320 7 Q HA 0.415 4.738 4.340 -0.028 0.000 0.272 7 Q C -2.818 173.209 176.000 0.044 0.000 1.023 7 Q CA -2.018 53.862 55.803 0.128 0.000 0.855 7 Q CB 1.606 30.390 28.738 0.076 0.000 1.367 7 Q HN 0.178 nan 8.270 nan 0.000 0.406 8 P HA 0.019 nan 4.420 nan 0.000 0.271 8 P C -1.152 176.101 177.300 -0.078 0.000 1.244 8 P CA -0.231 62.860 63.100 -0.016 0.000 0.793 8 P CB 0.453 32.175 31.700 0.037 0.000 0.984 9 K N 0.620 120.947 120.400 -0.120 0.000 2.484 9 K HA 0.130 4.433 4.320 -0.028 0.000 0.280 9 K C 0.126 176.406 176.600 -0.533 0.000 1.013 9 K CA 0.153 56.236 56.287 -0.340 0.000 1.029 9 K CB -0.108 32.157 32.500 -0.392 0.000 0.902 9 K HN 0.545 nan 8.250 nan 0.000 0.481 10 T N 0.736 114.970 114.554 -0.533 0.000 2.922 10 T HA 0.453 4.786 4.350 -0.028 0.000 0.285 10 T C -0.248 174.043 174.700 -0.681 0.000 1.005 10 T CA -0.684 61.159 62.100 -0.429 0.000 1.061 10 T CB 0.503 69.245 68.868 -0.210 0.000 1.007 10 T HN 0.341 nan 8.240 nan 0.000 0.502 11 F N 1.336 121.259 119.950 -0.045 0.000 2.686 11 F HA 0.579 5.089 4.527 -0.028 0.000 0.365 11 F C 1.313 177.099 175.800 -0.024 0.000 1.196 11 F CA -0.312 57.672 58.000 -0.028 0.000 1.198 11 F CB 0.764 39.751 39.000 -0.021 0.000 1.454 11 F HN 1.255 nan 8.300 nan 0.000 0.539 12 G N 2.043 110.889 108.800 0.077 0.000 2.582 12 G HA2 -0.378 3.565 3.960 -0.028 0.000 0.288 12 G HA3 -0.378 3.565 3.960 -0.028 0.000 0.288 12 G C 1.036 175.961 174.900 0.041 0.000 1.247 12 G CA 0.599 45.730 45.100 0.052 0.000 0.972 12 G HN 0.631 nan 8.290 nan 0.000 0.557 13 E N 0.426 120.650 120.200 0.039 0.000 2.331 13 E HA 0.019 4.352 4.350 -0.028 0.000 0.199 13 E C 2.424 179.047 176.600 0.038 0.000 1.008 13 E CA 1.290 57.708 56.400 0.030 0.000 0.843 13 E CB -0.129 29.588 29.700 0.029 0.000 0.761 13 E HN 0.488 nan 8.360 nan 0.000 0.507 14 L N 0.007 121.266 121.223 0.060 0.000 2.509 14 L HA 0.011 4.335 4.340 -0.028 0.000 0.222 14 L C 0.589 177.496 176.870 0.063 0.000 1.123 14 L CA -0.101 54.781 54.840 0.069 0.000 0.856 14 L CB -0.231 41.881 42.059 0.088 0.000 0.985 14 L HN -0.025 nan 8.230 nan 0.000 0.456 15 K N 0.230 120.656 120.400 0.043 0.000 1.779 15 K HA -0.347 3.956 4.320 -0.028 0.000 0.128 15 K C 0.738 177.329 176.600 -0.015 0.000 1.288 15 K CA 2.227 58.497 56.287 -0.029 0.000 0.398 15 K CB -1.314 31.135 32.500 -0.085 0.000 0.609 15 K HN 0.211 nan 8.250 nan 0.000 0.874 16 N N 0.822 119.391 118.700 -0.219 0.000 2.336 16 N HA 0.074 4.797 4.740 -0.028 0.000 0.189 16 N C 1.263 176.741 175.510 -0.054 0.000 1.113 16 N CA -0.044 52.829 53.050 -0.294 0.000 0.858 16 N CB 0.047 37.929 38.487 -1.009 0.000 0.970 16 N HN 0.150 nan 8.380 nan 0.000 0.471 17 L N 1.331 122.578 121.223 0.041 0.000 2.051 17 L HA -0.130 4.194 4.340 -0.028 0.000 0.214 17 L C -0.742 176.217 176.870 0.149 0.000 1.076 17 L CA 1.917 56.867 54.840 0.184 0.000 0.758 17 L CB -1.389 40.744 42.059 0.122 0.000 0.890 17 L HN 0.125 nan 8.230 nan 0.000 0.433 18 P HA -0.122 nan 4.420 nan 0.000 0.223 18 P C 1.678 178.964 177.300 -0.023 0.000 1.144 18 P CA 1.066 64.121 63.100 -0.075 0.000 0.783 18 P CB 0.012 31.482 31.700 -0.384 0.000 0.771 19 L N -1.936 119.358 121.223 0.118 0.000 2.591 19 L HA 0.087 4.410 4.340 -0.028 0.000 0.228 19 L C 1.353 178.305 176.870 0.136 0.000 1.133 19 L CA 0.340 55.266 54.840 0.142 0.000 0.880 19 L CB -0.132 42.066 42.059 0.231 0.000 1.033 19 L HN 0.009 nan 8.230 nan 0.000 0.450 20 L N 0.629 121.948 121.223 0.160 0.000 3.255 20 L HA 0.195 4.518 4.340 -0.028 0.000 0.293 20 L C 0.148 177.051 176.870 0.053 0.000 1.302 20 L CA 0.136 55.030 54.840 0.090 0.000 0.977 20 L CB 0.204 42.332 42.059 0.114 0.000 1.390 20 L HN 0.261 nan 8.230 nan 0.000 0.588 21 N N 0.910 119.627 118.700 0.029 0.000 2.739 21 N HA 0.076 4.799 4.740 -0.028 0.000 0.266 21 N C -0.594 174.913 175.510 -0.005 0.000 1.168 21 N CA 0.311 53.366 53.050 0.008 0.000 1.055 21 N CB 0.438 38.919 38.487 -0.011 0.000 1.393 21 N HN 0.094 nan 8.380 nan 0.000 0.514 22 T N 1.103 115.654 114.554 -0.005 0.000 3.047 22 T HA 0.050 4.384 4.350 -0.028 0.000 0.340 22 T C 0.215 174.905 174.700 -0.016 0.000 1.421 22 T CA -0.582 61.509 62.100 -0.016 0.000 1.090 22 T CB 1.390 70.244 68.868 -0.023 0.000 1.292 22 T HN 0.229 nan 8.240 nan 0.000 0.480 23 D N 2.077 122.465 120.400 -0.020 0.000 2.228 23 D HA -0.012 4.611 4.640 -0.028 0.000 0.203 23 D C 0.605 176.890 176.300 -0.026 0.000 0.988 23 D CA 1.409 55.395 54.000 -0.022 0.000 0.864 23 D CB 0.257 41.039 40.800 -0.030 0.000 0.928 23 D HN 0.438 nan 8.370 nan 0.000 0.469 24 K N -0.366 120.015 120.400 -0.031 0.000 3.163 24 K HA 0.153 4.456 4.320 -0.028 0.000 0.186 24 K C -1.995 174.582 176.600 -0.038 0.000 1.111 24 K CA -1.006 55.259 56.287 -0.036 0.000 0.918 24 K CB 1.907 34.378 32.500 -0.049 0.000 1.059 24 K HN 0.013 nan 8.250 nan 0.000 0.558 25 P HA -0.203 nan 4.420 nan 0.000 0.216 25 P C 1.358 178.602 177.300 -0.093 0.000 1.150 25 P CA 1.093 64.148 63.100 -0.075 0.000 0.843 25 P CB 0.292 31.952 31.700 -0.066 0.000 0.787 26 V N 0.429 120.316 119.914 -0.044 0.000 2.323 26 V HA -0.223 3.881 4.120 -0.028 0.000 0.244 26 V C 2.875 178.972 176.094 0.006 0.000 1.041 26 V CA 1.867 64.153 62.300 -0.022 0.000 1.025 26 V CB -1.425 30.418 31.823 0.034 0.000 0.656 26 V HN 0.103 nan 8.190 nan 0.000 0.451 27 Q N 0.006 119.824 119.800 0.030 0.000 2.135 27 Q HA -0.178 4.146 4.340 -0.028 0.000 0.204 27 Q C 2.335 178.339 176.000 0.007 0.000 0.981 27 Q CA 1.852 57.690 55.803 0.058 0.000 0.856 27 Q CB -0.424 28.333 28.738 0.032 0.000 0.902 27 Q HN 0.677 nan 8.270 nan 0.000 0.425 28 A N 0.398 123.195 122.820 -0.039 0.000 1.968 28 A HA -0.087 4.217 4.320 -0.028 0.000 0.217 28 A C 1.983 179.506 177.584 -0.103 0.000 1.169 28 A CA 0.826 52.827 52.037 -0.061 0.000 0.638 28 A CB -0.390 18.571 19.000 -0.066 0.000 0.812 28 A HN 0.273 nan 8.150 nan 0.000 0.446 29 L N -1.154 119.984 121.223 -0.142 0.000 2.156 29 L HA -0.130 4.194 4.340 -0.028 0.000 0.208 29 L C 2.746 179.579 176.870 -0.062 0.000 1.095 29 L CA 1.062 55.796 54.840 -0.175 0.000 0.770 29 L CB -0.417 41.425 42.059 -0.361 0.000 0.914 29 L HN 0.392 nan 8.230 nan 0.000 0.439 30 M N -0.583 118.999 119.600 -0.030 0.000 2.117 30 M HA -0.230 4.233 4.480 -0.028 0.000 0.262 30 M C 2.239 178.529 176.300 -0.017 0.000 1.065 30 M CA 1.793 57.096 55.300 0.005 0.000 1.114 30 M CB -0.349 32.272 32.600 0.034 0.000 1.361 30 M HN 0.095 nan 8.290 nan 0.000 0.408 31 K N 0.563 120.943 120.400 -0.034 0.000 2.057 31 K HA -0.093 4.210 4.320 -0.028 0.000 0.207 31 K C 1.814 178.347 176.600 -0.113 0.000 1.049 31 K CA 1.287 57.543 56.287 -0.051 0.000 0.931 31 K CB -0.302 32.175 32.500 -0.038 0.000 0.714 31 K HN 0.338 nan 8.250 nan 0.000 0.440 32 I N 1.123 121.578 120.570 -0.192 0.000 2.208 32 I HA -0.290 3.863 4.170 -0.028 0.000 0.245 32 I C 2.540 178.381 176.117 -0.460 0.000 1.097 32 I CA 1.110 62.178 61.300 -0.387 0.000 1.363 32 I CB -0.459 37.165 38.000 -0.626 0.000 1.051 32 I HN 0.156 nan 8.210 nan 0.000 0.413 33 A N 0.561 123.233 122.820 -0.247 0.000 1.902 33 A HA -0.249 4.054 4.320 -0.028 0.000 0.217 33 A C 1.947 179.523 177.584 -0.013 0.000 1.181 33 A CA 2.039 54.087 52.037 0.017 0.000 0.623 33 A CB -0.611 18.515 19.000 0.209 0.000 0.818 33 A HN 0.346 nan 8.150 nan 0.000 0.443 34 D N -0.167 120.214 120.400 -0.032 0.000 2.158 34 D HA -0.142 4.482 4.640 -0.028 0.000 0.197 34 D C 1.876 178.159 176.300 -0.028 0.000 0.995 34 D CA 1.432 55.421 54.000 -0.018 0.000 0.846 34 D CB -0.129 40.661 40.800 -0.018 0.000 0.941 34 D HN 0.552 nan 8.370 nan 0.000 0.456 35 E N -0.299 119.859 120.200 -0.070 0.000 2.140 35 E HA 0.070 4.404 4.350 -0.028 0.000 0.191 35 E C 2.353 178.918 176.600 -0.059 0.000 0.973 35 E CA 0.135 56.496 56.400 -0.065 0.000 0.829 35 E CB 0.174 29.822 29.700 -0.088 0.000 0.781 35 E HN 0.330 nan 8.360 nan 0.000 0.466 36 L N -0.252 120.912 121.223 -0.099 0.000 2.416 36 L HA 0.182 4.505 4.340 -0.028 0.000 0.216 36 L C 1.236 178.141 176.870 0.058 0.000 1.098 36 L CA 0.491 55.306 54.840 -0.042 0.000 0.840 36 L CB 0.013 41.990 42.059 -0.136 0.000 0.981 36 L HN 0.156 nan 8.230 nan 0.000 0.462 37 G N 1.304 110.148 108.800 0.073 0.000 2.472 37 G HA2 -0.257 3.686 3.960 -0.028 0.000 0.205 37 G HA3 -0.257 3.686 3.960 -0.028 0.000 0.205 37 G C 0.508 175.494 174.900 0.143 0.000 1.270 37 G CA 0.059 45.218 45.100 0.099 0.000 0.974 37 G HN 0.393 nan 8.290 nan 0.000 0.542 38 E N -0.521 119.740 120.200 0.102 0.000 2.333 38 E HA 0.101 4.435 4.350 -0.028 0.000 0.198 38 E C 1.179 177.793 176.600 0.023 0.000 1.007 38 E CA 1.444 57.885 56.400 0.069 0.000 0.845 38 E CB 0.579 30.313 29.700 0.057 0.000 0.766 38 E HN 1.044 nan 8.360 nan 0.000 0.507 39 I N 0.035 120.626 120.570 0.034 0.000 2.710 39 I HA 0.380 4.534 4.170 -0.028 0.000 0.290 39 I C -1.846 174.307 176.117 0.061 0.000 1.318 39 I CA -1.218 60.024 61.300 -0.096 0.000 1.045 39 I CB 1.439 39.226 38.000 -0.356 0.000 1.307 39 I HN 0.076 nan 8.210 nan 0.000 0.424 40 F N 4.664 124.596 119.950 -0.030 0.000 2.619 40 F HA 0.615 5.125 4.527 -0.028 0.000 0.308 40 F C -1.194 174.660 175.800 0.089 0.000 1.097 40 F CA -1.035 56.979 58.000 0.025 0.000 0.953 40 F CB 1.109 40.151 39.000 0.070 0.000 1.287 40 F HN 0.325 nan 8.300 nan 0.000 0.446 41 K N 2.162 122.687 120.400 0.208 0.000 2.270 41 K HA 0.488 4.791 4.320 -0.028 0.000 0.276 41 K C -1.909 174.934 176.600 0.405 0.000 1.023 41 K CA -0.353 56.037 56.287 0.173 0.000 0.955 41 K CB 0.763 33.324 32.500 0.101 0.000 0.975 41 K HN 0.713 nan 8.250 nan 0.000 0.471 42 F N 3.092 123.181 119.950 0.231 0.000 2.507 42 F HA 0.302 4.813 4.527 -0.027 0.000 0.328 42 F C -0.827 175.075 175.800 0.170 0.000 1.136 42 F CA -0.511 57.662 58.000 0.289 0.000 0.930 42 F CB 1.515 40.783 39.000 0.446 0.000 1.166 42 F HN 0.519 nan 8.300 nan 0.000 0.436 43 E N 4.454 124.435 120.200 -0.365 0.000 2.166 43 E HA 0.700 5.033 4.350 -0.028 0.000 0.275 43 E C -1.063 175.378 176.600 -0.264 0.000 0.941 43 E CA -0.922 55.361 56.400 -0.195 0.000 0.784 43 E CB 1.910 31.518 29.700 -0.153 0.000 1.115 43 E HN 0.686 nan 8.360 nan 0.000 0.399 44 A N 3.895 126.709 122.820 -0.010 0.000 2.386 44 A HA 0.643 4.946 4.320 -0.028 0.000 0.308 44 A C -2.547 175.056 177.584 0.031 0.000 1.128 44 A CA -1.914 50.153 52.037 0.049 0.000 0.789 44 A CB 0.799 19.904 19.000 0.177 0.000 1.325 44 A HN 0.346 nan 8.150 nan 0.000 0.437 45 P HA 0.176 nan 4.420 nan 0.000 0.256 45 P C 0.951 178.268 177.300 0.029 0.000 1.173 45 P CA 2.327 65.444 63.100 0.028 0.000 0.768 45 P CB 0.175 31.896 31.700 0.035 0.000 0.758 46 G N 2.895 111.705 108.800 0.018 0.000 2.168 46 G HA2 -0.275 3.669 3.960 -0.028 0.000 0.263 46 G HA3 -0.275 3.669 3.960 -0.028 0.000 0.263 46 G C -0.069 174.841 174.900 0.017 0.000 0.977 46 G CA -0.083 45.026 45.100 0.015 0.000 0.659 46 G HN 0.707 nan 8.290 nan 0.000 0.533 47 R N -1.104 119.413 120.500 0.028 0.000 2.564 47 R HA 0.700 5.024 4.340 -0.028 0.000 0.284 47 R C -1.216 175.112 176.300 0.047 0.000 1.031 47 R CA -1.009 55.113 56.100 0.036 0.000 0.904 47 R CB 2.324 32.655 30.300 0.052 0.000 1.199 47 R HN 0.173 nan 8.270 nan 0.000 0.443 48 V N 1.445 121.380 119.914 0.034 0.000 2.555 48 V HA 0.577 4.681 4.120 -0.028 0.000 0.302 48 V C -0.303 175.804 176.094 0.020 0.000 1.038 48 V CA -0.618 61.706 62.300 0.039 0.000 0.887 48 V CB 1.949 33.783 31.823 0.018 0.000 0.991 48 V HN 0.898 nan 8.190 nan 0.000 0.434 49 T N 4.851 119.425 114.554 0.033 0.000 2.886 49 T HA 0.598 4.932 4.350 -0.028 0.000 0.292 49 T C -0.710 173.875 174.700 -0.192 0.000 1.012 49 T CA -0.704 61.327 62.100 -0.114 0.000 0.982 49 T CB 1.071 69.842 68.868 -0.161 0.000 1.018 49 T HN 0.676 nan 8.240 nan 0.000 0.451 50 R N 3.221 123.526 120.500 -0.325 0.000 2.265 50 R HA 0.424 4.747 4.340 -0.028 0.000 0.328 50 R C -1.186 174.762 176.300 -0.588 0.000 0.969 50 R CA -0.546 55.347 56.100 -0.344 0.000 0.832 50 R CB 0.941 31.100 30.300 -0.234 0.000 1.139 50 R HN 0.554 nan 8.270 nan 0.000 0.457 51 Y N 3.282 123.201 120.300 -0.635 0.000 2.350 51 Y HA 0.236 4.769 4.550 -0.028 0.000 0.340 51 Y C -0.193 175.366 175.900 -0.568 0.000 1.006 51 Y CA -0.577 57.082 58.100 -0.735 0.000 1.166 51 Y CB 0.840 38.539 38.460 -1.268 0.000 1.168 51 Y HN 0.255 nan 8.280 nan 0.000 0.502 52 L N 2.299 123.351 121.223 -0.285 0.000 2.317 52 L HA 0.431 4.754 4.340 -0.028 0.000 0.281 52 L C 0.560 177.352 176.870 -0.131 0.000 1.024 52 L CA 0.341 55.052 54.840 -0.214 0.000 0.810 52 L CB 1.917 43.817 42.059 -0.265 0.000 1.240 52 L HN 0.650 nan 8.230 nan 0.000 0.427 53 S N -1.057 114.608 115.700 -0.059 0.000 2.744 53 S HA 0.103 4.557 4.470 -0.028 0.000 0.265 53 S C 0.199 174.814 174.600 0.025 0.000 1.065 53 S CA -0.152 58.044 58.200 -0.006 0.000 1.191 53 S CB 0.574 63.807 63.200 0.056 0.000 1.150 53 S HN 0.673 nan 8.310 nan 0.000 0.646 54 S N 1.223 116.934 115.700 0.019 0.000 2.525 54 S HA 0.424 4.878 4.470 -0.028 0.000 0.290 54 S C 0.759 175.389 174.600 0.049 0.000 1.152 54 S CA -0.517 57.712 58.200 0.049 0.000 1.072 54 S CB 1.575 64.803 63.200 0.046 0.000 1.027 54 S HN 0.103 nan 8.310 nan 0.000 0.500 55 Q N 1.937 121.789 119.800 0.085 0.000 2.135 55 Q HA -0.176 4.148 4.340 -0.028 0.000 0.204 55 Q C 2.020 178.057 176.000 0.062 0.000 0.981 55 Q CA 1.418 57.278 55.803 0.095 0.000 0.856 55 Q CB -0.317 28.483 28.738 0.104 0.000 0.902 55 Q HN 0.881 nan 8.270 nan 0.000 0.425 56 R N -0.151 120.377 120.500 0.048 0.000 2.115 56 R HA -0.161 4.163 4.340 -0.028 0.000 0.239 56 R C 2.526 178.840 176.300 0.024 0.000 1.133 56 R CA 1.807 57.931 56.100 0.040 0.000 0.935 56 R CB -0.341 29.985 30.300 0.044 0.000 0.853 56 R HN 0.329 nan 8.270 nan 0.000 0.433 57 L N -0.109 121.116 121.223 0.004 0.000 2.095 57 L HA -0.099 4.225 4.340 -0.028 0.000 0.204 57 L C 2.437 179.244 176.870 -0.105 0.000 1.080 57 L CA 0.807 55.623 54.840 -0.040 0.000 0.759 57 L CB -0.240 41.784 42.059 -0.059 0.000 0.914 57 L HN 0.246 nan 8.230 nan 0.000 0.439 58 I N 0.333 120.849 120.570 -0.090 0.000 2.394 58 I HA -0.290 3.864 4.170 -0.028 0.000 0.251 58 I C 2.702 178.738 176.117 -0.135 0.000 1.136 58 I CA 1.115 62.339 61.300 -0.128 0.000 1.425 58 I CB -0.289 37.669 38.000 -0.071 0.000 1.079 58 I HN 0.275 nan 8.210 nan 0.000 0.425 59 K N 1.515 121.882 120.400 -0.055 0.000 2.103 59 K HA -0.281 4.023 4.320 -0.028 0.000 0.207 59 K C 1.973 178.497 176.600 -0.127 0.000 1.048 59 K CA 2.012 58.258 56.287 -0.067 0.000 0.930 59 K CB -0.201 32.377 32.500 0.130 0.000 0.716 59 K HN 0.383 nan 8.250 nan 0.000 0.444 60 E N 0.096 120.252 120.200 -0.073 0.000 2.072 60 E HA -0.125 4.208 4.350 -0.028 0.000 0.190 60 E C 1.845 178.376 176.600 -0.116 0.000 0.982 60 E CA 0.930 57.311 56.400 -0.031 0.000 0.803 60 E CB -0.152 29.557 29.700 0.015 0.000 0.755 60 E HN 0.469 nan 8.360 nan 0.000 0.453 61 A N 0.164 122.758 122.820 -0.378 0.000 2.067 61 A HA -0.136 4.168 4.320 -0.028 0.000 0.219 61 A C 2.165 179.552 177.584 -0.328 0.000 1.158 61 A CA 1.014 52.575 52.037 -0.793 0.000 0.661 61 A CB -0.576 17.974 19.000 -0.751 0.000 0.801 61 A HN 0.487 nan 8.150 nan 0.000 0.452 62 C N 0.411 119.570 119.300 -0.234 0.000 2.539 62 C HA 0.053 4.496 4.460 -0.028 0.000 0.271 62 C C 0.893 175.825 174.990 -0.096 0.000 1.412 62 C CA -0.302 58.586 59.018 -0.216 0.000 1.729 62 C CB -1.446 25.931 27.740 -0.604 0.000 1.739 62 C HN 0.565 nan 8.230 nan 0.000 0.570 63 D N 1.427 121.841 120.400 0.024 0.000 2.342 63 D HA 0.004 4.628 4.640 -0.028 0.000 0.260 63 D C 1.008 177.383 176.300 0.125 0.000 1.278 63 D CA 0.345 54.407 54.000 0.104 0.000 0.910 63 D CB 0.324 41.213 40.800 0.148 0.000 1.079 63 D HN 0.474 nan 8.370 nan 0.000 0.496 64 E N 1.283 121.522 120.200 0.065 0.000 2.409 64 E HA -0.128 4.205 4.350 -0.028 0.000 0.198 64 E C 1.704 178.307 176.600 0.004 0.000 1.024 64 E CA 0.567 56.985 56.400 0.030 0.000 0.861 64 E CB 0.162 29.871 29.700 0.015 0.000 0.788 64 E HN 0.522 nan 8.360 nan 0.000 0.521 65 S N 0.268 115.973 115.700 0.009 0.000 2.489 65 S HA -0.008 4.445 4.470 -0.028 0.000 0.228 65 S C 1.783 176.327 174.600 -0.094 0.000 0.995 65 S CA 0.345 58.531 58.200 -0.023 0.000 0.934 65 S CB 0.178 63.375 63.200 -0.006 0.000 0.771 65 S HN 0.150 nan 8.310 nan 0.000 0.522 66 R N -1.162 119.259 120.500 -0.131 0.000 2.287 66 R HA 0.426 4.750 4.340 -0.028 0.000 0.197 66 R C -0.810 175.034 176.300 -0.760 0.000 0.900 66 R CA 0.212 56.064 56.100 -0.414 0.000 1.052 66 R CB 0.477 30.519 30.300 -0.430 0.000 1.117 66 R HN 0.376 nan 8.270 nan 0.000 0.568 67 F N 0.001 119.861 119.950 -0.149 0.000 2.565 67 F HA 0.366 4.876 4.527 -0.028 0.000 0.313 67 F C -0.306 175.308 175.800 -0.311 0.000 1.091 67 F CA -1.250 56.602 58.000 -0.247 0.000 0.915 67 F CB 1.913 40.812 39.000 -0.168 0.000 1.208 67 F HN -0.250 nan 8.300 nan 0.000 0.453 68 D N 0.987 121.146 120.400 -0.401 0.000 2.477 68 D HA 0.237 4.860 4.640 -0.028 0.000 0.234 68 D C -1.040 175.137 176.300 -0.205 0.000 1.048 68 D CA -0.890 52.908 54.000 -0.336 0.000 0.959 68 D CB 1.885 42.475 40.800 -0.350 0.000 1.408 68 D HN 0.477 nan 8.370 nan 0.000 0.496 69 K N 1.511 121.860 120.400 -0.086 0.000 2.511 69 K HA 0.004 4.307 4.320 -0.028 0.000 0.280 69 K C -0.460 176.251 176.600 0.184 0.000 1.008 69 K CA 0.054 56.333 56.287 -0.013 0.000 1.050 69 K CB 0.177 32.586 32.500 -0.152 0.000 0.889 69 K HN 0.322 nan 8.250 nan 0.000 0.484 70 N N 3.792 122.598 118.700 0.175 0.000 2.417 70 N HA 0.233 4.957 4.740 -0.028 0.000 0.300 70 N C -1.227 174.155 175.510 -0.213 0.000 1.102 70 N CA -0.655 52.533 53.050 0.229 0.000 0.886 70 N CB 0.868 39.538 38.487 0.305 0.000 1.203 70 N HN 0.505 nan 8.380 nan 0.000 0.496 71 L N 2.741 123.592 121.223 -0.620 0.000 2.334 71 L HA 0.258 4.581 4.340 -0.028 0.000 0.286 71 L C 0.628 177.292 176.870 -0.343 0.000 1.108 71 L CA -0.632 53.797 54.840 -0.684 0.000 0.875 71 L CB -0.056 41.324 42.059 -1.130 0.000 1.246 71 L HN 0.658 nan 8.230 nan 0.000 0.439 72 S N 1.150 116.699 115.700 -0.252 0.000 2.572 72 S HA -0.069 4.385 4.470 -0.028 0.000 0.267 72 S C 0.928 175.402 174.600 -0.211 0.000 1.361 72 S CA -0.409 57.688 58.200 -0.171 0.000 1.009 72 S CB 1.168 64.291 63.200 -0.128 0.000 0.888 72 S HN 0.602 nan 8.310 nan 0.000 0.553 73 Q N 1.526 121.220 119.800 -0.176 0.000 2.135 73 Q HA -0.081 4.243 4.340 -0.028 0.000 0.204 73 Q C 2.305 178.148 176.000 -0.262 0.000 0.981 73 Q CA 2.339 57.972 55.803 -0.282 0.000 0.856 73 Q CB -1.277 27.352 28.738 -0.182 0.000 0.902 73 Q HN 0.923 nan 8.270 nan 0.000 0.425 74 A N 0.129 122.903 122.820 -0.075 0.000 1.873 74 A HA -0.199 4.104 4.320 -0.028 0.000 0.218 74 A C 2.161 179.711 177.584 -0.057 0.000 1.193 74 A CA 1.722 53.779 52.037 0.033 0.000 0.629 74 A CB -0.975 18.050 19.000 0.041 0.000 0.826 74 A HN 0.452 nan 8.150 nan 0.000 0.447 75 L N -1.060 120.046 121.223 -0.196 0.000 2.083 75 L HA -0.216 4.107 4.340 -0.028 0.000 0.209 75 L C 2.620 179.296 176.870 -0.324 0.000 1.083 75 L CA 1.807 56.450 54.840 -0.328 0.000 0.752 75 L CB -0.471 41.294 42.059 -0.492 0.000 0.899 75 L HN 0.393 nan 8.230 nan 0.000 0.433 76 K N -0.512 119.682 120.400 -0.343 0.000 2.057 76 K HA -0.166 4.138 4.320 -0.028 0.000 0.207 76 K C 1.990 178.433 176.600 -0.262 0.000 1.049 76 K CA 1.422 57.498 56.287 -0.352 0.000 0.931 76 K CB -0.179 32.066 32.500 -0.426 0.000 0.714 76 K HN 0.058 nan 8.250 nan 0.000 0.440 77 F N 0.434 120.324 119.950 -0.100 0.000 2.146 77 F HA -0.149 4.362 4.527 -0.027 0.000 0.298 77 F C 2.215 177.974 175.800 -0.068 0.000 1.096 77 F CA 0.641 58.609 58.000 -0.053 0.000 1.275 77 F CB -0.868 38.106 39.000 -0.044 0.000 1.008 77 F HN -0.236 nan 8.300 nan 0.000 0.480 78 V N 0.024 119.933 119.914 -0.008 0.000 2.490 78 V HA -0.266 3.837 4.120 -0.028 0.000 0.250 78 V C 2.529 178.206 176.094 -0.695 0.000 1.061 78 V CA 1.703 63.747 62.300 -0.426 0.000 1.064 78 V CB -0.734 30.965 31.823 -0.207 0.000 0.670 78 V HN 0.235 nan 8.190 nan 0.000 0.461 79 R N 0.299 120.579 120.500 -0.365 0.000 2.117 79 R HA -0.217 4.106 4.340 -0.028 0.000 0.243 79 R C 2.017 178.151 176.300 -0.276 0.000 1.143 79 R CA 1.944 57.841 56.100 -0.338 0.000 0.968 79 R CB -0.417 29.726 30.300 -0.261 0.000 0.863 79 R HN 0.519 nan 8.270 nan 0.000 0.444 80 D N -0.203 120.146 120.400 -0.086 0.000 2.220 80 D HA -0.224 4.399 4.640 -0.028 0.000 0.198 80 D C 1.395 177.745 176.300 0.082 0.000 1.001 80 D CA 1.877 55.941 54.000 0.106 0.000 0.875 80 D CB -0.137 40.948 40.800 0.475 0.000 0.921 80 D HN 0.527 nan 8.370 nan 0.000 0.454 81 F N -2.505 117.458 119.950 0.022 0.000 2.784 81 F HA 0.599 5.109 4.527 -0.027 0.000 0.323 81 F C 1.690 177.519 175.800 0.048 0.000 1.085 81 F CA -0.212 57.798 58.000 0.016 0.000 1.196 81 F CB -0.023 38.942 39.000 -0.059 0.000 1.053 81 F HN -0.107 nan 8.300 nan 0.000 0.578 82 A N 0.813 123.398 122.820 -0.392 0.000 2.267 82 A HA 0.611 4.914 4.320 -0.028 0.000 0.213 82 A C 1.797 179.054 177.584 -0.545 0.000 1.192 82 A CA 0.509 52.408 52.037 -0.230 0.000 0.851 82 A CB -1.159 17.735 19.000 -0.175 0.000 0.881 82 A HN 0.787 nan 8.150 nan 0.000 0.494 83 G N 1.306 109.559 108.800 -0.912 0.000 2.596 83 G HA2 -0.367 3.577 3.960 -0.028 0.000 0.295 83 G HA3 -0.367 3.577 3.960 -0.028 0.000 0.295 83 G C 0.185 174.724 174.900 -0.601 0.000 1.240 83 G CA 0.487 44.801 45.100 -1.311 0.000 0.985 83 G HN 0.915 nan 8.290 nan 0.000 0.555 84 D N 1.651 121.809 120.400 -0.404 0.000 2.706 84 D HA 0.431 5.055 4.640 -0.028 0.000 0.236 84 D C 1.161 177.463 176.300 0.003 0.000 1.231 84 D CA 0.771 54.712 54.000 -0.099 0.000 0.828 84 D CB -0.563 40.251 40.800 0.023 0.000 1.015 84 D HN 0.866 nan 8.370 nan 0.000 0.484 85 G N 0.134 108.910 108.800 -0.040 0.000 2.716 85 G HA2 0.117 4.061 3.960 -0.028 0.000 0.251 85 G HA3 0.117 4.061 3.960 -0.028 0.000 0.251 85 G C 1.071 176.035 174.900 0.107 0.000 1.224 85 G CA -0.617 44.510 45.100 0.046 0.000 0.891 85 G HN 0.279 nan 8.290 nan 0.000 0.561 86 L N -0.627 120.688 121.223 0.153 0.000 2.083 86 L HA -0.084 4.240 4.340 -0.028 0.000 0.209 86 L C 2.482 179.559 176.870 0.345 0.000 1.083 86 L CA 0.981 55.996 54.840 0.291 0.000 0.752 86 L CB -0.291 41.922 42.059 0.256 0.000 0.899 86 L HN 0.563 nan 8.230 nan 0.000 0.433 87 F N 0.624 120.615 119.950 0.068 0.000 2.259 87 F HA -0.131 4.379 4.527 -0.029 0.000 0.298 87 F C 2.271 178.022 175.800 -0.081 0.000 1.088 87 F CA 1.626 59.634 58.000 0.012 0.000 1.358 87 F CB -0.201 38.808 39.000 0.014 0.000 1.040 87 F HN 0.058 nan 8.300 nan 0.000 0.505 88 T N -2.773 111.680 114.554 -0.167 0.000 3.129 88 T HA 0.314 4.648 4.350 -0.028 0.000 0.267 88 T C 0.476 174.960 174.700 -0.359 0.000 1.018 88 T CA -0.201 61.667 62.100 -0.387 0.000 0.903 88 T CB -0.368 68.297 68.868 -0.337 0.000 1.067 88 T HN -0.023 nan 8.240 nan 0.000 0.549 89 S N 1.366 116.941 115.700 -0.209 0.000 2.541 89 S HA 0.494 4.948 4.470 -0.028 0.000 0.283 89 S C -0.535 173.913 174.600 -0.253 0.000 1.196 89 S CA -0.981 57.143 58.200 -0.127 0.000 1.062 89 S CB 0.437 63.725 63.200 0.148 0.000 1.009 89 S HN 0.512 nan 8.310 nan 0.000 0.502 90 W N 1.539 122.793 121.300 -0.078 0.000 2.193 90 W HA 0.097 4.740 4.660 -0.028 0.000 0.338 90 W C 1.759 178.157 176.519 -0.202 0.000 1.310 90 W CA -0.188 57.089 57.345 -0.112 0.000 1.243 90 W CB -0.253 29.181 29.460 -0.044 0.000 1.165 90 W HN 0.646 nan 8.180 nan 0.000 0.566 91 T N 0.868 115.310 114.554 -0.186 0.000 2.778 91 T HA -0.250 4.083 4.350 -0.028 0.000 0.269 91 T C 1.097 175.569 174.700 -0.380 0.000 1.050 91 T CA 1.509 63.188 62.100 -0.701 0.000 1.137 91 T CB -0.285 68.037 68.868 -0.911 0.000 0.860 91 T HN 0.440 nan 8.240 nan 0.000 0.468 92 H N 0.304 119.439 119.070 0.109 0.000 2.586 92 H HA 0.327 4.866 4.556 -0.028 0.000 0.273 92 H C 0.802 176.220 175.328 0.151 0.000 0.997 92 H CA -0.122 56.002 56.048 0.127 0.000 1.177 92 H CB 0.299 30.101 29.762 0.068 0.000 1.471 92 H HN 0.480 nan 8.280 nan 0.000 0.538 93 E N 1.686 122.047 120.200 0.269 0.000 2.418 93 E HA -0.054 4.280 4.350 -0.028 0.000 0.261 93 E C 1.166 177.904 176.600 0.229 0.000 1.070 93 E CA -0.039 56.504 56.400 0.238 0.000 0.931 93 E CB 1.327 31.190 29.700 0.272 0.000 0.954 93 E HN 0.175 nan 8.360 nan 0.000 0.439 94 K N 2.142 122.646 120.400 0.173 0.000 2.032 94 K HA -0.285 4.019 4.320 -0.028 0.000 0.218 94 K C 1.134 177.823 176.600 0.148 0.000 1.054 94 K CA 2.426 58.800 56.287 0.144 0.000 0.941 94 K CB -0.044 32.522 32.500 0.110 0.000 0.720 94 K HN 0.429 nan 8.250 nan 0.000 0.449 95 N N -1.315 117.477 118.700 0.153 0.000 2.353 95 N HA -0.030 4.694 4.740 -0.028 0.000 0.185 95 N C 0.875 176.454 175.510 0.115 0.000 1.098 95 N CA 0.028 53.149 53.050 0.118 0.000 0.872 95 N CB 0.069 38.621 38.487 0.107 0.000 0.970 95 N HN 0.304 nan 8.380 nan 0.000 0.467 96 W N 2.413 123.752 121.300 0.065 0.000 2.352 96 W HA -0.163 4.479 4.660 -0.029 0.000 0.322 96 W C 2.280 178.849 176.519 0.083 0.000 1.208 96 W CA 1.515 58.894 57.345 0.056 0.000 1.286 96 W CB -0.185 29.282 29.460 0.012 0.000 1.167 96 W HN -0.176 nan 8.180 nan 0.000 0.469 97 K N 0.867 121.294 120.400 0.045 0.000 2.063 97 K HA -0.236 4.068 4.320 -0.028 0.000 0.208 97 K C 2.194 178.680 176.600 -0.190 0.000 1.048 97 K CA 2.154 58.325 56.287 -0.192 0.000 0.928 97 K CB -0.571 32.020 32.500 0.152 0.000 0.713 97 K HN 0.106 nan 8.250 nan 0.000 0.442 98 K N -0.463 119.897 120.400 -0.066 0.000 2.009 98 K HA -0.167 4.137 4.320 -0.028 0.000 0.210 98 K C 1.947 178.499 176.600 -0.081 0.000 1.049 98 K CA 1.561 57.824 56.287 -0.040 0.000 0.929 98 K CB -0.298 32.207 32.500 0.010 0.000 0.714 98 K HN 0.218 nan 8.250 nan 0.000 0.440 99 A N 1.004 123.755 122.820 -0.115 0.000 1.873 99 A HA -0.226 4.078 4.320 -0.028 0.000 0.215 99 A C 2.158 179.650 177.584 -0.152 0.000 1.186 99 A CA 1.681 53.663 52.037 -0.092 0.000 0.616 99 A CB -1.106 17.856 19.000 -0.063 0.000 0.823 99 A HN 0.600 nan 8.150 nan 0.000 0.442 100 H N 0.509 119.274 119.070 -0.509 0.000 2.289 100 H HA -0.189 4.350 4.556 -0.029 0.000 0.294 100 H C 1.676 176.855 175.328 -0.249 0.000 1.095 100 H CA 2.244 57.971 56.048 -0.535 0.000 1.256 100 H CB -0.102 28.953 29.762 -1.178 0.000 1.359 100 H HN 0.434 nan 8.280 nan 0.000 0.487 101 N N 0.536 119.092 118.700 -0.240 0.000 2.216 101 N HA -0.084 4.639 4.740 -0.028 0.000 0.183 101 N C 2.361 177.803 175.510 -0.114 0.000 1.017 101 N CA 0.927 53.874 53.050 -0.172 0.000 0.861 101 N CB -0.191 38.263 38.487 -0.056 0.000 0.986 101 N HN 0.445 nan 8.380 nan 0.000 0.428 102 I N 1.020 121.548 120.570 -0.071 0.000 2.142 102 I HA -0.233 3.921 4.170 -0.028 0.000 0.240 102 I C 2.053 178.171 176.117 0.002 0.000 1.078 102 I CA 1.062 62.352 61.300 -0.016 0.000 1.343 102 I CB -0.186 37.823 38.000 0.016 0.000 1.046 102 I HN 0.013 nan 8.210 nan 0.000 0.405 103 L N -0.523 120.717 121.223 0.029 0.000 2.156 103 L HA -0.172 4.152 4.340 -0.028 0.000 0.208 103 L C 2.441 179.383 176.870 0.120 0.000 1.095 103 L CA 0.411 55.338 54.840 0.144 0.000 0.770 103 L CB -0.432 41.825 42.059 0.330 0.000 0.914 103 L HN 0.226 nan 8.230 nan 0.000 0.439 104 L N 0.911 122.101 121.223 -0.056 0.000 2.034 104 L HA -0.203 4.120 4.340 -0.028 0.000 0.217 104 L C -0.379 176.486 176.870 -0.009 0.000 1.077 104 L CA 2.390 57.179 54.840 -0.085 0.000 0.769 104 L CB -1.511 40.371 42.059 -0.295 0.000 0.890 104 L HN 0.144 nan 8.230 nan 0.000 0.435 105 P HA -0.076 nan 4.420 nan 0.000 0.220 105 P C 1.583 178.801 177.300 -0.136 0.000 1.148 105 P CA 1.374 64.429 63.100 -0.075 0.000 0.803 105 P CB -0.032 31.619 31.700 -0.082 0.000 0.782 106 S N -2.044 113.544 115.700 -0.186 0.000 2.561 106 S HA 0.071 4.524 4.470 -0.028 0.000 0.225 106 S C 0.865 175.260 174.600 -0.342 0.000 0.977 106 S CA 0.652 58.612 58.200 -0.400 0.000 0.926 106 S CB -0.669 62.234 63.200 -0.494 0.000 0.769 106 S HN 0.133 nan 8.310 nan 0.000 0.533 107 F N 1.504 121.428 119.950 -0.043 0.000 2.706 107 F HA 0.268 4.778 4.527 -0.028 0.000 0.313 107 F C 1.319 177.132 175.800 0.021 0.000 1.096 107 F CA -0.587 57.417 58.000 0.007 0.000 1.219 107 F CB 0.072 39.033 39.000 -0.066 0.000 1.051 107 F HN 0.030 nan 8.300 nan 0.000 0.568 108 S N -0.366 115.398 115.700 0.106 0.000 2.589 108 S HA -0.020 4.433 4.470 -0.028 0.000 0.265 108 S C 1.410 176.044 174.600 0.057 0.000 1.342 108 S CA -0.355 57.880 58.200 0.059 0.000 1.005 108 S CB 0.958 64.158 63.200 -0.000 0.000 0.909 108 S HN 0.273 nan 8.310 nan 0.000 0.555 109 Q N 0.610 120.443 119.800 0.056 0.000 2.112 109 Q HA -0.183 4.141 4.340 -0.028 0.000 0.206 109 Q C 2.128 178.131 176.000 0.005 0.000 0.987 109 Q CA 2.096 57.944 55.803 0.075 0.000 0.858 109 Q CB -0.551 28.246 28.738 0.098 0.000 0.905 109 Q HN 0.766 nan 8.270 nan 0.000 0.420 110 Q N -0.344 119.425 119.800 -0.053 0.000 2.112 110 Q HA -0.135 4.188 4.340 -0.028 0.000 0.206 110 Q C 2.007 177.851 176.000 -0.260 0.000 0.987 110 Q CA 1.807 57.513 55.803 -0.161 0.000 0.858 110 Q CB -0.848 27.819 28.738 -0.118 0.000 0.905 110 Q HN 0.539 nan 8.270 nan 0.000 0.420 111 A N 0.236 122.933 122.820 -0.204 0.000 2.070 111 A HA -0.143 4.161 4.320 -0.028 0.000 0.220 111 A C 1.943 179.299 177.584 -0.380 0.000 1.159 111 A CA 1.174 53.026 52.037 -0.307 0.000 0.656 111 A CB -0.322 18.535 19.000 -0.237 0.000 0.800 111 A HN 0.216 nan 8.150 nan 0.000 0.453 112 M N -0.028 119.444 119.600 -0.213 0.000 2.213 112 M HA -0.116 4.347 4.480 -0.028 0.000 0.263 112 M C 1.751 177.841 176.300 -0.350 0.000 1.062 112 M CA 1.367 56.554 55.300 -0.189 0.000 1.105 112 M CB -1.185 31.285 32.600 -0.216 0.000 1.385 112 M HN 0.428 nan 8.290 nan 0.000 0.417 113 K N -0.270 119.738 120.400 -0.654 0.000 2.113 113 K HA -0.145 4.159 4.320 -0.028 0.000 0.208 113 K C 2.052 178.462 176.600 -0.316 0.000 1.047 113 K CA 1.484 57.364 56.287 -0.677 0.000 0.928 113 K CB -0.622 31.428 32.500 -0.751 0.000 0.716 113 K HN 0.505 nan 8.250 nan 0.000 0.446 114 G N -0.351 108.220 108.800 -0.382 0.000 2.464 114 G HA2 -0.174 3.769 3.960 -0.028 0.000 0.217 114 G HA3 -0.174 3.769 3.960 -0.028 0.000 0.217 114 G C 0.932 175.675 174.900 -0.262 0.000 1.138 114 G CA 0.363 45.255 45.100 -0.346 0.000 0.793 114 G HN 0.208 nan 8.290 nan 0.000 0.539 115 Y N -0.622 119.663 120.300 -0.025 0.000 2.517 115 Y HA 0.134 4.667 4.550 -0.028 0.000 0.281 115 Y C 2.337 178.251 175.900 0.023 0.000 1.125 115 Y CA -0.077 58.027 58.100 0.006 0.000 1.283 115 Y CB -0.695 37.754 38.460 -0.018 0.000 1.042 115 Y HN 0.388 nan 8.280 nan 0.000 0.547 116 H N 0.424 119.550 119.070 0.094 0.000 2.319 116 H HA -0.213 4.326 4.556 -0.027 0.000 0.297 116 H C 2.259 177.664 175.328 0.129 0.000 1.097 116 H CA 1.965 58.112 56.048 0.165 0.000 1.285 116 H CB -0.096 29.797 29.762 0.219 0.000 1.368 116 H HN 0.231 nan 8.280 nan 0.000 0.495 117 A N 0.275 123.142 122.820 0.078 0.000 1.933 117 A HA -0.191 4.113 4.320 -0.028 0.000 0.218 117 A C 2.497 180.063 177.584 -0.029 0.000 1.175 117 A CA 1.898 53.938 52.037 0.005 0.000 0.628 117 A CB -0.650 18.380 19.000 0.051 0.000 0.814 117 A HN 0.558 nan 8.150 nan 0.000 0.444 118 M N -1.302 118.310 119.600 0.020 0.000 2.200 118 M HA -0.069 4.395 4.480 -0.028 0.000 0.265 118 M C 2.334 178.632 176.300 -0.003 0.000 1.066 118 M CA 1.349 56.663 55.300 0.024 0.000 1.127 118 M CB -0.376 32.270 32.600 0.076 0.000 1.379 118 M HN 0.413 nan 8.290 nan 0.000 0.420 119 M N -0.697 118.884 119.600 -0.032 0.000 2.132 119 M HA -0.161 4.303 4.480 -0.028 0.000 0.263 119 M C 2.206 178.439 176.300 -0.111 0.000 1.065 119 M CA 1.207 56.469 55.300 -0.064 0.000 1.122 119 M CB -0.506 32.041 32.600 -0.088 0.000 1.365 119 M HN 0.106 nan 8.290 nan 0.000 0.411 120 V N 0.858 120.644 119.914 -0.214 0.000 2.295 120 V HA -0.306 3.797 4.120 -0.028 0.000 0.246 120 V C 2.231 178.264 176.094 -0.100 0.000 1.049 120 V CA 2.154 64.336 62.300 -0.196 0.000 1.024 120 V CB -0.748 30.919 31.823 -0.260 0.000 0.648 120 V HN 0.541 nan 8.190 nan 0.000 0.447 121 D N 0.257 120.616 120.400 -0.069 0.000 2.154 121 D HA -0.222 4.402 4.640 -0.028 0.000 0.190 121 D C 2.019 178.304 176.300 -0.024 0.000 1.003 121 D CA 2.004 55.983 54.000 -0.035 0.000 0.849 121 D CB -0.027 40.764 40.800 -0.015 0.000 0.942 121 D HN 0.330 nan 8.370 nan 0.000 0.446 122 I N 1.178 121.750 120.570 0.003 0.000 2.353 122 I HA -0.133 4.020 4.170 -0.028 0.000 0.248 122 I C 2.724 178.827 176.117 -0.023 0.000 1.119 122 I CA 0.799 62.133 61.300 0.057 0.000 1.417 122 I CB -1.654 36.426 38.000 0.134 0.000 1.078 122 I HN -0.009 nan 8.210 nan 0.000 0.421 123 A N 0.803 123.585 122.820 -0.063 0.000 1.933 123 A HA -0.115 4.188 4.320 -0.028 0.000 0.218 123 A C 2.565 180.030 177.584 -0.199 0.000 1.175 123 A CA 1.456 53.420 52.037 -0.121 0.000 0.628 123 A CB -0.920 18.025 19.000 -0.091 0.000 0.814 123 A HN 0.224 nan 8.150 nan 0.000 0.444 124 V N 0.072 119.888 119.914 -0.163 0.000 2.332 124 V HA -0.338 3.765 4.120 -0.028 0.000 0.248 124 V C 2.660 178.598 176.094 -0.260 0.000 1.055 124 V CA 2.346 64.534 62.300 -0.186 0.000 1.038 124 V CB -0.818 30.932 31.823 -0.122 0.000 0.651 124 V HN 0.650 nan 8.190 nan 0.000 0.450 125 Q N -1.007 118.626 119.800 -0.279 0.000 2.119 125 Q HA -0.156 4.167 4.340 -0.028 0.000 0.201 125 Q C 2.347 177.829 176.000 -0.865 0.000 0.972 125 Q CA 1.297 56.841 55.803 -0.432 0.000 0.847 125 Q CB -0.231 28.338 28.738 -0.281 0.000 0.903 125 Q HN 0.492 nan 8.270 nan 0.000 0.433 126 L N 0.622 121.275 121.223 -0.951 0.000 1.994 126 L HA -0.163 4.160 4.340 -0.028 0.000 0.208 126 L C 2.194 178.519 176.870 -0.908 0.000 1.071 126 L CA 1.566 55.728 54.840 -1.130 0.000 0.745 126 L CB -0.640 40.964 42.059 -0.758 0.000 0.892 126 L HN 0.113 nan 8.230 nan 0.000 0.431 127 V N 0.331 119.919 119.914 -0.543 0.000 2.343 127 V HA -0.302 3.801 4.120 -0.028 0.000 0.247 127 V C 2.676 178.712 176.094 -0.097 0.000 1.051 127 V CA 1.763 63.929 62.300 -0.223 0.000 1.036 127 V CB -0.545 31.150 31.823 -0.213 0.000 0.654 127 V HN 0.548 nan 8.190 nan 0.000 0.451 128 Q N -0.234 119.433 119.800 -0.222 0.000 2.167 128 Q HA -0.235 4.088 4.340 -0.028 0.000 0.202 128 Q C 2.343 178.278 176.000 -0.109 0.000 0.970 128 Q CA 1.466 57.184 55.803 -0.142 0.000 0.855 128 Q CB -0.225 28.414 28.738 -0.165 0.000 0.911 128 Q HN 0.617 nan 8.270 nan 0.000 0.438 129 K N 0.227 120.489 120.400 -0.230 0.000 2.063 129 K HA -0.185 4.118 4.320 -0.028 0.000 0.208 129 K C 1.535 178.218 176.600 0.138 0.000 1.048 129 K CA 1.372 57.596 56.287 -0.106 0.000 0.928 129 K CB 0.001 32.379 32.500 -0.203 0.000 0.713 129 K HN 0.199 nan 8.250 nan 0.000 0.442 130 W N 1.808 123.035 121.300 -0.122 0.000 2.436 130 W HA 0.001 4.644 4.660 -0.028 0.000 0.284 130 W C 1.930 178.484 176.519 0.060 0.000 1.225 130 W CA 0.252 57.499 57.345 -0.164 0.000 1.271 130 W CB -0.419 28.721 29.460 -0.534 0.000 1.114 130 W HN 0.179 nan 8.180 nan 0.000 0.559 131 E N 0.103 120.566 120.200 0.438 0.000 2.204 131 E HA -0.128 4.206 4.350 -0.028 0.000 0.194 131 E C 1.730 178.417 176.600 0.144 0.000 0.989 131 E CA 0.964 57.551 56.400 0.313 0.000 0.824 131 E CB -0.263 29.515 29.700 0.131 0.000 0.756 131 E HN 0.353 nan 8.360 nan 0.000 0.477 132 R N 0.133 120.691 120.500 0.095 0.000 2.317 132 R HA 0.208 4.532 4.340 -0.028 0.000 0.208 132 R C 0.594 176.907 176.300 0.021 0.000 0.914 132 R CA -0.174 55.948 56.100 0.037 0.000 1.060 132 R CB 0.223 30.527 30.300 0.005 0.000 1.015 132 R HN 0.021 nan 8.270 nan 0.000 0.498 133 L N 1.801 123.041 121.223 0.028 0.000 2.426 133 L HA 0.078 4.402 4.340 -0.028 0.000 0.271 133 L C 0.404 177.256 176.870 -0.029 0.000 1.169 133 L CA -0.237 54.589 54.840 -0.024 0.000 0.836 133 L CB 0.380 42.395 42.059 -0.073 0.000 1.112 133 L HN 0.164 nan 8.230 nan 0.000 0.465 134 N N 1.285 119.957 118.700 -0.045 0.000 2.444 134 N HA 0.076 4.799 4.740 -0.028 0.000 0.255 134 N C 0.830 176.309 175.510 -0.052 0.000 1.255 134 N CA 0.248 53.274 53.050 -0.040 0.000 0.933 134 N CB 1.226 39.690 38.487 -0.038 0.000 1.143 134 N HN 0.741 nan 8.380 nan 0.000 0.453 135 A N 1.444 124.241 122.820 -0.040 0.000 1.927 135 A HA -0.245 4.058 4.320 -0.028 0.000 0.220 135 A C 1.433 178.982 177.584 -0.059 0.000 1.185 135 A CA 1.951 53.962 52.037 -0.043 0.000 0.639 135 A CB -0.520 18.462 19.000 -0.029 0.000 0.820 135 A HN 0.813 nan 8.150 nan 0.000 0.451 136 D N 0.474 120.842 120.400 -0.054 0.000 2.228 136 D HA -0.142 4.482 4.640 -0.028 0.000 0.203 136 D C 0.577 176.826 176.300 -0.086 0.000 0.988 136 D CA 1.017 54.984 54.000 -0.056 0.000 0.864 136 D CB -0.378 40.398 40.800 -0.040 0.000 0.928 136 D HN 0.694 nan 8.370 nan 0.000 0.469 137 E N 0.149 120.276 120.200 -0.121 0.000 2.227 137 E HA 0.278 4.611 4.350 -0.028 0.000 0.268 137 E C 0.324 176.784 176.600 -0.233 0.000 0.990 137 E CA -0.680 55.612 56.400 -0.179 0.000 0.856 137 E CB 1.379 30.965 29.700 -0.190 0.000 1.159 137 E HN 0.350 nan 8.360 nan 0.000 0.401 138 H N -0.034 118.882 119.070 -0.257 0.000 2.754 138 H HA 0.595 5.135 4.556 -0.028 0.000 0.352 138 H C -0.835 174.303 175.328 -0.316 0.000 1.213 138 H CA -1.031 54.812 56.048 -0.342 0.000 1.244 138 H CB 1.046 30.613 29.762 -0.325 0.000 1.843 138 H HN 0.318 nan 8.280 nan 0.000 0.587 139 I N 1.073 121.515 120.570 -0.212 0.000 2.433 139 I HA 0.112 4.266 4.170 -0.028 0.000 0.292 139 I C -0.321 175.711 176.117 -0.141 0.000 1.001 139 I CA -0.549 60.531 61.300 -0.367 0.000 1.119 139 I CB 2.096 39.561 38.000 -0.892 0.000 1.289 139 I HN 0.522 nan 8.210 nan 0.000 0.438 140 E N 5.291 125.452 120.200 -0.065 0.000 1.941 140 E HA 0.120 4.453 4.350 -0.028 0.000 0.275 140 E C 0.732 177.288 176.600 -0.074 0.000 1.113 140 E CA -0.260 56.111 56.400 -0.047 0.000 0.878 140 E CB 1.223 30.931 29.700 0.014 0.000 1.070 140 E HN 0.448 nan 8.360 nan 0.000 0.399 141 V N 5.272 125.054 119.914 -0.219 0.000 2.220 141 V HA -0.213 3.891 4.120 -0.028 0.000 0.246 141 V C -0.925 175.174 176.094 0.007 0.000 1.049 141 V CA 1.766 63.975 62.300 -0.153 0.000 1.003 141 V CB -1.178 30.377 31.823 -0.446 0.000 0.634 141 V HN 0.564 nan 8.190 nan 0.000 0.444 142 P HA -0.129 nan 4.420 nan 0.000 0.215 142 P C 1.484 178.790 177.300 0.011 0.000 1.153 142 P CA 1.340 64.426 63.100 -0.023 0.000 0.853 142 P CB 0.001 31.654 31.700 -0.077 0.000 0.788 143 E N -0.377 119.830 120.200 0.013 0.000 2.038 143 E HA -0.187 4.146 4.350 -0.028 0.000 0.195 143 E C 1.832 178.475 176.600 0.071 0.000 1.000 143 E CA 1.438 57.857 56.400 0.031 0.000 0.803 143 E CB -0.968 28.748 29.700 0.028 0.000 0.750 143 E HN 0.230 nan 8.360 nan 0.000 0.448 144 D N -0.708 119.785 120.400 0.156 0.000 2.144 144 D HA -0.087 4.537 4.640 -0.028 0.000 0.200 144 D C 1.689 178.130 176.300 0.235 0.000 0.978 144 D CA 0.787 54.957 54.000 0.285 0.000 0.833 144 D CB -0.022 41.096 40.800 0.530 0.000 0.961 144 D HN 0.121 nan 8.370 nan 0.000 0.470 145 M N 0.119 119.827 119.600 0.180 0.000 2.296 145 M HA -0.052 4.411 4.480 -0.028 0.000 0.265 145 M C 1.958 178.319 176.300 0.100 0.000 1.064 145 M CA 0.959 56.343 55.300 0.141 0.000 1.109 145 M CB -1.069 31.603 32.600 0.120 0.000 1.396 145 M HN -0.080 nan 8.290 nan 0.000 0.430 146 T N 0.199 114.790 114.554 0.063 0.000 2.857 146 T HA -0.025 4.309 4.350 -0.028 0.000 0.266 146 T C 1.977 176.683 174.700 0.009 0.000 1.048 146 T CA 0.847 62.979 62.100 0.053 0.000 1.139 146 T CB -0.064 68.829 68.868 0.041 0.000 0.874 146 T HN 0.370 nan 8.240 nan 0.000 0.455 147 R N 0.802 121.237 120.500 -0.109 0.000 2.103 147 R HA -0.040 4.284 4.340 -0.028 0.000 0.242 147 R C 2.440 178.541 176.300 -0.331 0.000 1.142 147 R CA 1.045 56.902 56.100 -0.404 0.000 0.960 147 R CB -0.626 29.101 30.300 -0.954 0.000 0.858 147 R HN 0.271 nan 8.270 nan 0.000 0.439 148 L N 1.320 122.528 121.223 -0.025 0.000 2.005 148 L HA -0.153 4.170 4.340 -0.028 0.000 0.207 148 L C 2.232 179.204 176.870 0.170 0.000 1.072 148 L CA 2.665 57.635 54.840 0.217 0.000 0.744 148 L CB -1.181 41.040 42.059 0.270 0.000 0.895 148 L HN 0.348 nan 8.230 nan 0.000 0.433 149 T N -2.045 112.606 114.554 0.161 0.000 2.812 149 T HA -0.148 4.186 4.350 -0.028 0.000 0.264 149 T C 2.207 177.051 174.700 0.238 0.000 1.042 149 T CA 1.150 63.376 62.100 0.211 0.000 1.140 149 T CB -0.739 68.253 68.868 0.207 0.000 0.870 149 T HN 0.342 nan 8.240 nan 0.000 0.445 150 L N 1.177 122.524 121.223 0.207 0.000 2.013 150 L HA -0.135 4.189 4.340 -0.028 0.000 0.212 150 L C 2.623 179.683 176.870 0.316 0.000 1.073 150 L CA 1.889 56.845 54.840 0.194 0.000 0.753 150 L CB -0.653 41.418 42.059 0.020 0.000 0.890 150 L HN 0.215 nan 8.230 nan 0.000 0.432 151 D N -1.163 119.387 120.400 0.251 0.000 2.144 151 D HA -0.141 4.483 4.640 -0.028 0.000 0.200 151 D C 2.185 178.597 176.300 0.187 0.000 0.978 151 D CA 1.364 55.522 54.000 0.263 0.000 0.833 151 D CB -0.116 40.790 40.800 0.178 0.000 0.961 151 D HN 0.211 nan 8.370 nan 0.000 0.470 152 T N 0.227 114.905 114.554 0.206 0.000 2.777 152 T HA -0.031 4.303 4.350 -0.028 0.000 0.266 152 T C 2.096 176.953 174.700 0.261 0.000 1.040 152 T CA 0.600 62.828 62.100 0.214 0.000 1.141 152 T CB -0.104 68.905 68.868 0.235 0.000 0.868 152 T HN 0.144 nan 8.240 nan 0.000 0.444 153 I N 1.020 121.751 120.570 0.268 0.000 2.286 153 I HA 0.002 4.155 4.170 -0.028 0.000 0.245 153 I C 2.921 179.126 176.117 0.145 0.000 1.104 153 I CA 1.034 62.447 61.300 0.188 0.000 1.397 153 I CB -0.742 37.370 38.000 0.188 0.000 1.072 153 I HN 0.278 nan 8.210 nan 0.000 0.417 154 G N 1.266 110.161 108.800 0.159 0.000 2.476 154 G HA2 -0.275 3.669 3.960 -0.028 0.000 0.218 154 G HA3 -0.275 3.669 3.960 -0.028 0.000 0.218 154 G C 1.637 176.134 174.900 -0.672 0.000 1.164 154 G CA 0.798 45.676 45.100 -0.370 0.000 0.768 154 G HN 0.208 nan 8.290 nan 0.000 0.560 155 L N 0.378 121.415 121.223 -0.311 0.000 2.027 155 L HA 0.046 4.369 4.340 -0.028 0.000 0.206 155 L C 2.849 179.667 176.870 -0.087 0.000 1.074 155 L CA 1.457 56.163 54.840 -0.224 0.000 0.745 155 L CB -0.746 41.254 42.059 -0.100 0.000 0.898 155 L HN 0.281 nan 8.230 nan 0.000 0.433 156 C N -0.564 118.751 119.300 0.024 0.000 2.450 156 C HA 0.044 4.487 4.460 -0.028 0.000 0.279 156 C C 2.678 177.694 174.990 0.042 0.000 1.335 156 C CA 0.521 59.591 59.018 0.088 0.000 1.749 156 C CB -1.679 26.151 27.740 0.149 0.000 1.963 156 C HN 0.736 nan 8.230 nan 0.000 0.501 157 G N 0.226 109.056 108.800 0.051 0.000 2.411 157 G HA2 0.045 3.989 3.960 -0.028 0.000 0.213 157 G HA3 0.045 3.989 3.960 -0.028 0.000 0.213 157 G C 0.766 175.904 174.900 0.396 0.000 1.166 157 G CA 1.011 46.261 45.100 0.249 0.000 0.802 157 G HN 0.606 nan 8.290 nan 0.000 0.533 158 F N -1.895 118.072 119.950 0.028 0.000 2.739 158 F HA 0.437 4.947 4.527 -0.028 0.000 0.366 158 F C 0.056 175.856 175.800 -0.000 0.000 1.279 158 F CA -1.553 56.450 58.000 0.004 0.000 1.151 158 F CB -1.341 37.632 39.000 -0.044 0.000 1.132 158 F HN 0.128 nan 8.300 nan 0.000 0.511 159 N N 1.320 119.934 118.700 -0.144 0.000 2.727 159 N HA -0.308 4.415 4.740 -0.028 0.000 0.249 159 N C -1.235 174.135 175.510 -0.233 0.000 1.048 159 N CA 0.479 53.444 53.050 -0.142 0.000 0.714 159 N CB -0.737 37.730 38.487 -0.035 0.000 0.959 159 N HN 0.702 nan 8.380 nan 0.000 0.544 160 Y N 0.540 120.423 120.300 -0.695 0.000 2.409 160 Y HA 0.445 4.978 4.550 -0.028 0.000 0.343 160 Y C -0.272 175.159 175.900 -0.782 0.000 0.973 160 Y CA -0.877 56.764 58.100 -0.765 0.000 1.064 160 Y CB 0.900 38.706 38.460 -1.090 0.000 1.207 160 Y HN -0.047 nan 8.280 nan 0.000 0.452 161 R N 6.526 126.358 120.500 -1.112 0.000 2.204 161 R HA 0.143 4.466 4.340 -0.028 0.000 0.341 161 R C -0.229 175.643 176.300 -0.713 0.000 1.035 161 R CA -0.205 55.471 56.100 -0.706 0.000 0.887 161 R CB 0.114 30.142 30.300 -0.454 0.000 1.114 161 R HN 0.767 nan 8.270 nan 0.000 0.473 162 F N 1.221 121.030 119.950 -0.236 0.000 2.407 162 F HA -0.051 4.460 4.527 -0.028 0.000 0.299 162 F C 0.886 176.709 175.800 0.038 0.000 1.097 162 F CA 0.056 58.003 58.000 -0.087 0.000 1.422 162 F CB -0.156 38.824 39.000 -0.033 0.000 1.067 162 F HN 0.466 nan 8.300 nan 0.000 0.539 163 N N 0.171 118.973 118.700 0.171 0.000 2.727 163 N HA -0.208 4.516 4.740 -0.028 0.000 0.249 163 N C 1.147 176.830 175.510 0.288 0.000 1.048 163 N CA 0.827 54.033 53.050 0.261 0.000 0.714 163 N CB -1.329 37.228 38.487 0.117 0.000 0.959 163 N HN 0.167 nan 8.380 nan 0.000 0.544 164 S N -0.747 115.035 115.700 0.135 0.000 2.382 164 S HA -0.063 4.391 4.470 -0.028 0.000 0.228 164 S C 1.357 175.877 174.600 -0.134 0.000 1.027 164 S CA 0.864 59.031 58.200 -0.055 0.000 0.991 164 S CB -0.138 62.902 63.200 -0.267 0.000 0.823 164 S HN 0.456 nan 8.310 nan 0.000 0.469 165 F N -0.208 119.791 119.950 0.082 0.000 2.722 165 F HA 0.073 4.583 4.527 -0.028 0.000 0.298 165 F C 1.085 176.763 175.800 -0.202 0.000 1.175 165 F CA 0.282 58.236 58.000 -0.077 0.000 1.462 165 F CB -0.558 38.340 39.000 -0.170 0.000 1.111 165 F HN 0.246 nan 8.300 nan 0.000 0.592 166 Y N 0.307 120.697 120.300 0.150 0.000 2.485 166 Y HA 0.225 4.758 4.550 -0.028 0.000 0.260 166 Y C 0.707 176.652 175.900 0.074 0.000 1.173 166 Y CA -0.483 57.679 58.100 0.104 0.000 1.252 166 Y CB 0.107 38.615 38.460 0.081 0.000 1.123 166 Y HN -0.126 nan 8.280 nan 0.000 0.524 167 R N -1.462 119.135 120.500 0.161 0.000 2.668 167 R HA 0.314 4.637 4.340 -0.028 0.000 0.272 167 R C -0.788 175.552 176.300 0.066 0.000 1.019 167 R CA -0.595 55.573 56.100 0.114 0.000 0.894 167 R CB 1.391 31.765 30.300 0.122 0.000 1.228 167 R HN -0.035 nan 8.270 nan 0.000 0.460 168 D N 1.174 121.606 120.400 0.053 0.000 2.120 168 D HA -0.070 4.554 4.640 -0.028 0.000 0.202 168 D C -0.250 176.067 176.300 0.028 0.000 0.972 168 D CA 1.537 55.558 54.000 0.034 0.000 0.837 168 D CB 0.391 41.208 40.800 0.028 0.000 0.989 168 D HN 0.443 nan 8.370 nan 0.000 0.469 169 Q N 1.454 121.273 119.800 0.033 0.000 2.274 169 Q HA 0.302 4.625 4.340 -0.028 0.000 0.256 169 Q C -2.358 173.668 176.000 0.042 0.000 0.927 169 Q CA -1.573 54.246 55.803 0.027 0.000 0.939 169 Q CB 1.510 30.260 28.738 0.021 0.000 1.201 169 Q HN 0.010 nan 8.270 nan 0.000 0.426 170 P HA -0.056 nan 4.420 nan 0.000 0.272 170 P C -0.748 176.625 177.300 0.123 0.000 1.240 170 P CA -0.387 62.754 63.100 0.068 0.000 0.791 170 P CB 0.431 32.147 31.700 0.026 0.000 0.978 171 H N 2.605 121.733 119.070 0.096 0.000 3.177 171 H HA -0.101 4.439 4.556 -0.027 0.000 0.313 171 H C -1.239 174.168 175.328 0.132 0.000 0.983 171 H CA -0.028 56.123 56.048 0.172 0.000 1.358 171 H CB 0.035 30.000 29.762 0.337 0.000 1.294 171 H HN 0.359 nan 8.280 nan 0.000 0.587 172 P HA -0.267 nan 4.420 nan 0.000 0.218 172 P C 1.259 178.683 177.300 0.206 0.000 1.154 172 P CA 1.623 64.762 63.100 0.065 0.000 0.872 172 P CB -0.127 31.560 31.700 -0.022 0.000 0.790 173 F N -0.073 120.121 119.950 0.407 0.000 2.069 173 F HA -0.215 4.296 4.527 -0.028 0.000 0.298 173 F C 2.165 177.951 175.800 -0.024 0.000 1.113 173 F CA 1.574 59.696 58.000 0.203 0.000 1.214 173 F CB -0.765 38.405 39.000 0.284 0.000 0.978 173 F HN -0.237 nan 8.300 nan 0.000 0.474 174 I N -0.356 120.297 120.570 0.138 0.000 2.163 174 I HA -0.356 3.798 4.170 -0.028 0.000 0.243 174 I C 2.291 178.330 176.117 -0.130 0.000 1.085 174 I CA 1.849 63.080 61.300 -0.114 0.000 1.347 174 I CB -0.947 36.950 38.000 -0.172 0.000 1.044 174 I HN 0.198 nan 8.210 nan 0.000 0.408 175 T N -0.136 114.386 114.554 -0.054 0.000 2.684 175 T HA -0.189 4.144 4.350 -0.028 0.000 0.267 175 T C 2.161 176.782 174.700 -0.132 0.000 1.036 175 T CA 1.917 63.975 62.100 -0.068 0.000 1.148 175 T CB -0.194 68.656 68.868 -0.030 0.000 0.863 175 T HN 0.263 nan 8.240 nan 0.000 0.436 176 S N 0.622 116.210 115.700 -0.185 0.000 2.368 176 S HA -0.018 4.436 4.470 -0.028 0.000 0.225 176 S C 2.019 176.387 174.600 -0.386 0.000 1.030 176 S CA 1.165 59.205 58.200 -0.267 0.000 0.999 176 S CB -0.331 62.697 63.200 -0.287 0.000 0.844 176 S HN 0.442 nan 8.310 nan 0.000 0.459 177 M N 0.924 120.223 119.600 -0.503 0.000 2.099 177 M HA -0.083 4.381 4.480 -0.028 0.000 0.262 177 M C 1.894 177.997 176.300 -0.328 0.000 1.067 177 M CA 1.448 56.427 55.300 -0.535 0.000 1.124 177 M CB -0.275 31.982 32.600 -0.571 0.000 1.353 177 M HN 0.160 nan 8.290 nan 0.000 0.410 178 V N 0.579 120.370 119.914 -0.204 0.000 2.332 178 V HA -0.288 3.815 4.120 -0.028 0.000 0.248 178 V C 2.461 178.515 176.094 -0.067 0.000 1.055 178 V CA 2.245 64.503 62.300 -0.071 0.000 1.038 178 V CB -0.957 30.853 31.823 -0.022 0.000 0.651 178 V HN 0.545 nan 8.190 nan 0.000 0.450 179 R N -0.063 120.375 120.500 -0.103 0.000 2.092 179 R HA -0.092 4.231 4.340 -0.028 0.000 0.231 179 R C 2.302 178.572 176.300 -0.051 0.000 1.119 179 R CA 1.410 57.471 56.100 -0.064 0.000 0.970 179 R CB -0.398 29.865 30.300 -0.061 0.000 0.864 179 R HN 0.490 nan 8.270 nan 0.000 0.440 180 A N 0.984 123.705 122.820 -0.165 0.000 1.902 180 A HA -0.134 4.169 4.320 -0.028 0.000 0.217 180 A C 2.147 179.714 177.584 -0.027 0.000 1.181 180 A CA 1.080 53.018 52.037 -0.166 0.000 0.623 180 A CB -0.574 17.923 19.000 -0.839 0.000 0.818 180 A HN 0.347 nan 8.150 nan 0.000 0.443 181 L N -0.836 120.332 121.223 -0.092 0.000 2.042 181 L HA -0.235 4.088 4.340 -0.028 0.000 0.210 181 L C 2.342 179.300 176.870 0.146 0.000 1.076 181 L CA 1.935 56.893 54.840 0.197 0.000 0.749 181 L CB -0.507 41.665 42.059 0.189 0.000 0.893 181 L HN 0.402 nan 8.230 nan 0.000 0.432 182 D N -0.546 119.891 120.400 0.062 0.000 2.117 182 D HA -0.243 4.380 4.640 -0.028 0.000 0.197 182 D C 2.013 178.306 176.300 -0.012 0.000 0.987 182 D CA 1.152 55.170 54.000 0.030 0.000 0.829 182 D CB 0.185 40.991 40.800 0.009 0.000 0.961 182 D HN 0.223 nan 8.370 nan 0.000 0.460 183 E N 0.342 120.525 120.200 -0.028 0.000 2.051 183 E HA -0.143 4.191 4.350 -0.028 0.000 0.192 183 E C 1.861 178.291 176.600 -0.284 0.000 0.991 183 E CA 1.618 57.918 56.400 -0.167 0.000 0.799 183 E CB -0.541 29.048 29.700 -0.185 0.000 0.748 183 E HN 0.206 nan 8.360 nan 0.000 0.449 184 A N 0.700 123.448 122.820 -0.120 0.000 1.892 184 A HA -0.240 4.064 4.320 -0.028 0.000 0.218 184 A C 2.226 179.777 177.584 -0.055 0.000 1.188 184 A CA 2.447 54.455 52.037 -0.049 0.000 0.631 184 A CB -0.626 18.592 19.000 0.362 0.000 0.822 184 A HN 0.360 nan 8.150 nan 0.000 0.447 185 M N -0.160 119.455 119.600 0.024 0.000 2.229 185 M HA -0.066 4.398 4.480 -0.028 0.000 0.264 185 M C 1.584 177.855 176.300 -0.047 0.000 1.063 185 M CA 1.070 56.389 55.300 0.031 0.000 1.114 185 M CB -1.677 30.958 32.600 0.058 0.000 1.387 185 M HN 0.403 nan 8.290 nan 0.000 0.420 186 N N 0.843 119.475 118.700 -0.113 0.000 2.188 186 N HA -0.095 4.628 4.740 -0.028 0.000 0.184 186 N C 1.540 176.902 175.510 -0.248 0.000 1.018 186 N CA 0.967 53.929 53.050 -0.147 0.000 0.858 186 N CB -0.285 38.118 38.487 -0.140 0.000 0.989 186 N HN 0.393 nan 8.380 nan 0.000 0.426 187 K N 0.638 120.781 120.400 -0.427 0.000 2.228 187 K HA -0.087 4.217 4.320 -0.028 0.000 0.205 187 K C 1.754 178.146 176.600 -0.347 0.000 1.045 187 K CA 0.712 56.612 56.287 -0.646 0.000 0.931 187 K CB -0.214 31.443 32.500 -1.406 0.000 0.727 187 K HN 0.203 nan 8.250 nan 0.000 0.458 188 L N 0.331 121.489 121.223 -0.108 0.000 2.362 188 L HA -0.147 4.177 4.340 -0.028 0.000 0.219 188 L C 1.810 178.714 176.870 0.057 0.000 1.134 188 L CA 0.876 55.787 54.840 0.119 0.000 0.807 188 L CB 0.012 42.154 42.059 0.137 0.000 0.927 188 L HN 0.167 nan 8.230 nan 0.000 0.447 189 Q N -0.623 119.168 119.800 -0.015 0.000 2.112 189 Q HA 0.148 4.472 4.340 -0.028 0.000 0.222 189 Q C 0.156 176.132 176.000 -0.041 0.000 0.798 189 Q CA 0.007 55.809 55.803 -0.003 0.000 1.060 189 Q CB 0.976 29.718 28.738 0.008 0.000 1.184 189 Q HN 0.263 nan 8.270 nan 0.000 0.475 190 R N 0.735 121.167 120.500 -0.114 0.000 3.657 190 R HA 0.311 4.634 4.340 -0.028 0.000 0.220 190 R C 1.059 177.286 176.300 -0.121 0.000 1.548 190 R CA 0.090 56.069 56.100 -0.201 0.000 1.465 190 R CB -0.035 29.989 30.300 -0.461 0.000 1.330 190 R HN 0.120 nan 8.270 nan 0.000 0.707 191 A N 2.631 125.438 122.820 -0.022 0.000 1.997 191 A HA -0.202 4.101 4.320 -0.028 0.000 0.221 191 A C 0.585 178.188 177.584 0.031 0.000 1.172 191 A CA 1.454 53.502 52.037 0.018 0.000 0.645 191 A CB -0.128 18.895 19.000 0.038 0.000 0.813 191 A HN 0.623 nan 8.150 nan 0.000 0.454 192 N N -0.665 118.072 118.700 0.063 0.000 2.976 192 N HA 0.279 5.002 4.740 -0.028 0.000 0.255 192 N C -2.323 173.287 175.510 0.166 0.000 1.312 192 N CA -1.322 51.794 53.050 0.110 0.000 0.897 192 N CB 1.364 39.931 38.487 0.133 0.000 1.184 192 N HN 0.208 nan 8.380 nan 0.000 0.497 193 P HA 0.005 nan 4.420 nan 0.000 0.237 193 P C -0.190 177.165 177.300 0.093 0.000 1.178 193 P CA 0.951 63.962 63.100 -0.148 0.000 0.766 193 P CB 0.650 32.251 31.700 -0.165 0.000 0.876 194 D N -0.862 119.636 120.400 0.163 0.000 2.417 194 D HA 0.012 4.636 4.640 -0.028 0.000 0.207 194 D C 0.090 176.476 176.300 0.143 0.000 1.075 194 D CA 0.097 54.182 54.000 0.141 0.000 0.851 194 D CB -0.032 40.815 40.800 0.079 0.000 0.976 194 D HN 0.090 nan 8.370 nan 0.000 0.505 195 D N 2.588 123.083 120.400 0.158 0.000 2.661 195 D HA -0.070 4.554 4.640 -0.028 0.000 0.244 195 D C -1.498 174.787 176.300 -0.025 0.000 1.196 195 D CA -0.589 53.431 54.000 0.034 0.000 0.881 195 D CB 1.195 41.972 40.800 -0.039 0.000 1.141 195 D HN 0.038 nan 8.370 nan 0.000 0.530 196 P HA -0.184 nan 4.420 nan 0.000 0.224 196 P C 0.898 178.151 177.300 -0.079 0.000 1.138 196 P CA 0.904 63.989 63.100 -0.025 0.000 0.780 196 P CB 0.202 31.889 31.700 -0.022 0.000 0.755 197 A N -2.150 120.547 122.820 -0.204 0.000 2.168 197 A HA -0.130 4.174 4.320 -0.028 0.000 0.215 197 A C 1.021 178.417 177.584 -0.312 0.000 1.152 197 A CA 0.987 52.845 52.037 -0.298 0.000 0.716 197 A CB -1.172 17.573 19.000 -0.426 0.000 0.794 197 A HN 0.216 nan 8.150 nan 0.000 0.465 198 Y N -0.721 119.565 120.300 -0.023 0.000 2.485 198 Y HA 0.157 4.691 4.550 -0.027 0.000 0.260 198 Y C 1.083 176.969 175.900 -0.023 0.000 1.173 198 Y CA -0.594 57.486 58.100 -0.034 0.000 1.252 198 Y CB -0.126 38.302 38.460 -0.053 0.000 1.123 198 Y HN 0.201 nan 8.280 nan 0.000 0.524 199 D N 0.529 120.983 120.400 0.090 0.000 2.263 199 D HA -0.159 4.464 4.640 -0.028 0.000 0.208 199 D C 2.066 178.401 176.300 0.058 0.000 0.971 199 D CA 1.128 55.168 54.000 0.067 0.000 0.867 199 D CB 0.204 41.026 40.800 0.037 0.000 0.929 199 D HN 0.341 nan 8.370 nan 0.000 0.492 200 E N 0.612 120.842 120.200 0.050 0.000 2.076 200 E HA -0.055 4.278 4.350 -0.028 0.000 0.190 200 E C 1.587 178.221 176.600 0.058 0.000 0.979 200 E CA 0.943 57.368 56.400 0.042 0.000 0.807 200 E CB -0.248 29.466 29.700 0.023 0.000 0.761 200 E HN 0.163 nan 8.360 nan 0.000 0.454 201 N N 0.870 119.613 118.700 0.072 0.000 2.061 201 N HA -0.197 4.527 4.740 -0.028 0.000 0.193 201 N C 1.645 177.204 175.510 0.081 0.000 1.030 201 N CA 1.660 54.747 53.050 0.062 0.000 0.856 201 N CB -0.175 38.343 38.487 0.051 0.000 1.023 201 N HN 0.249 nan 8.380 nan 0.000 0.424 202 K N 0.949 121.398 120.400 0.082 0.000 2.032 202 K HA -0.131 4.172 4.320 -0.028 0.000 0.209 202 K C 2.207 178.897 176.600 0.150 0.000 1.048 202 K CA 0.801 57.159 56.287 0.118 0.000 0.927 202 K CB -0.180 32.374 32.500 0.091 0.000 0.712 202 K HN 0.191 nan 8.250 nan 0.000 0.441 203 R N 1.292 121.850 120.500 0.098 0.000 2.075 203 R HA -0.170 4.153 4.340 -0.028 0.000 0.232 203 R C 2.352 178.693 176.300 0.067 0.000 1.126 203 R CA 1.524 57.668 56.100 0.073 0.000 0.963 203 R CB -0.008 30.320 30.300 0.047 0.000 0.858 203 R HN 0.095 nan 8.270 nan 0.000 0.435 204 Q N -0.039 119.806 119.800 0.075 0.000 2.119 204 Q HA -0.161 4.163 4.340 -0.028 0.000 0.201 204 Q C 1.694 177.744 176.000 0.083 0.000 0.972 204 Q CA 1.616 57.453 55.803 0.057 0.000 0.847 204 Q CB -0.493 28.275 28.738 0.049 0.000 0.903 204 Q HN 0.335 nan 8.270 nan 0.000 0.433 205 F N 0.609 120.536 119.950 -0.037 0.000 2.095 205 F HA -0.227 4.283 4.527 -0.028 0.000 0.298 205 F C 1.974 177.756 175.800 -0.031 0.000 1.104 205 F CA 1.748 59.720 58.000 -0.046 0.000 1.232 205 F CB -0.237 38.750 39.000 -0.023 0.000 0.987 205 F HN 0.153 nan 8.300 nan 0.000 0.475 206 Q N 0.274 120.067 119.800 -0.011 0.000 2.079 206 Q HA -0.228 4.096 4.340 -0.028 0.000 0.200 206 Q C 2.273 178.206 176.000 -0.111 0.000 0.974 206 Q CA 1.732 57.479 55.803 -0.094 0.000 0.840 206 Q CB -0.786 27.957 28.738 0.007 0.000 0.898 206 Q HN 0.640 nan 8.270 nan 0.000 0.430 207 E N 0.687 120.847 120.200 -0.066 0.000 2.077 207 E HA -0.201 4.133 4.350 -0.028 0.000 0.193 207 E C 1.071 177.602 176.600 -0.115 0.000 0.989 207 E CA 1.226 57.587 56.400 -0.066 0.000 0.800 207 E CB 0.198 29.877 29.700 -0.035 0.000 0.746 207 E HN 0.235 nan 8.360 nan 0.000 0.452 208 D N 0.556 120.858 120.400 -0.163 0.000 2.117 208 D HA -0.142 4.482 4.640 -0.028 0.000 0.197 208 D C 2.105 178.218 176.300 -0.311 0.000 0.987 208 D CA 0.941 54.798 54.000 -0.239 0.000 0.829 208 D CB -0.247 40.399 40.800 -0.255 0.000 0.961 208 D HN 0.326 nan 8.370 nan 0.000 0.460 209 I N 0.628 120.983 120.570 -0.357 0.000 2.208 209 I HA -0.299 3.854 4.170 -0.028 0.000 0.245 209 I C 2.381 178.409 176.117 -0.148 0.000 1.097 209 I CA 1.097 62.231 61.300 -0.276 0.000 1.363 209 I CB -0.174 37.648 38.000 -0.296 0.000 1.051 209 I HN -0.061 nan 8.210 nan 0.000 0.413 210 K N 0.949 121.277 120.400 -0.121 0.000 2.026 210 K HA -0.138 4.166 4.320 -0.028 0.000 0.208 210 K C 1.973 178.544 176.600 -0.048 0.000 1.048 210 K CA 1.353 57.601 56.287 -0.066 0.000 0.929 210 K CB -0.305 32.166 32.500 -0.049 0.000 0.713 210 K HN 0.054 nan 8.250 nan 0.000 0.439 211 V N 1.135 121.010 119.914 -0.065 0.000 2.252 211 V HA -0.359 3.744 4.120 -0.028 0.000 0.249 211 V C 2.363 178.473 176.094 0.026 0.000 1.056 211 V CA 2.343 64.629 62.300 -0.024 0.000 1.022 211 V CB -0.438 31.352 31.823 -0.055 0.000 0.641 211 V HN 0.414 nan 8.190 nan 0.000 0.445 212 M N -0.174 119.366 119.600 -0.100 0.000 2.065 212 M HA -0.217 4.246 4.480 -0.028 0.000 0.259 212 M C 2.167 178.560 176.300 0.155 0.000 1.069 212 M CA 2.138 57.425 55.300 -0.022 0.000 1.110 212 M CB -0.743 31.674 32.600 -0.304 0.000 1.328 212 M HN 0.383 nan 8.290 nan 0.000 0.405 213 N N 0.697 119.412 118.700 0.026 0.000 2.120 213 N HA -0.152 4.572 4.740 -0.028 0.000 0.188 213 N C 1.226 176.727 175.510 -0.017 0.000 1.024 213 N CA 1.379 54.421 53.050 -0.014 0.000 0.852 213 N CB -0.602 37.861 38.487 -0.040 0.000 1.003 213 N HN 0.293 nan 8.380 nan 0.000 0.424 214 D N 0.551 120.954 120.400 0.006 0.000 2.087 214 D HA -0.139 4.485 4.640 -0.028 0.000 0.192 214 D C 2.072 178.378 176.300 0.010 0.000 0.993 214 D CA 0.606 54.610 54.000 0.007 0.000 0.828 214 D CB -0.639 40.174 40.800 0.021 0.000 0.968 214 D HN 0.092 nan 8.370 nan 0.000 0.448 215 L N 0.818 122.078 121.223 0.061 0.000 1.971 215 L HA -0.205 4.119 4.340 -0.028 0.000 0.215 215 L C 2.387 179.181 176.870 -0.127 0.000 1.072 215 L CA 1.567 56.407 54.840 0.000 0.000 0.758 215 L CB -0.615 41.489 42.059 0.075 0.000 0.889 215 L HN -0.079 nan 8.230 nan 0.000 0.433 216 V N -0.286 119.543 119.914 -0.142 0.000 2.295 216 V HA -0.283 3.821 4.120 -0.028 0.000 0.246 216 V C 2.295 178.268 176.094 -0.202 0.000 1.049 216 V CA 1.945 64.070 62.300 -0.293 0.000 1.024 216 V CB -0.910 30.723 31.823 -0.317 0.000 0.648 216 V HN 0.453 nan 8.190 nan 0.000 0.447 217 D N -0.139 120.179 120.400 -0.137 0.000 2.149 217 D HA -0.181 4.442 4.640 -0.028 0.000 0.198 217 D C 2.192 178.443 176.300 -0.081 0.000 0.990 217 D CA 1.262 55.194 54.000 -0.112 0.000 0.839 217 D CB -0.201 40.544 40.800 -0.093 0.000 0.948 217 D HN 0.256 nan 8.370 nan 0.000 0.460 218 K N 0.349 120.710 120.400 -0.066 0.000 2.057 218 K HA 0.017 4.320 4.320 -0.028 0.000 0.206 218 K C 2.092 178.671 176.600 -0.035 0.000 1.050 218 K CA 0.504 56.768 56.287 -0.038 0.000 0.935 218 K CB -0.288 32.200 32.500 -0.019 0.000 0.715 218 K HN 0.155 nan 8.250 nan 0.000 0.439 219 I N -0.021 120.513 120.570 -0.060 0.000 2.252 219 I HA -0.247 3.906 4.170 -0.028 0.000 0.245 219 I C 1.892 177.997 176.117 -0.020 0.000 1.102 219 I CA 1.036 62.322 61.300 -0.023 0.000 1.385 219 I CB -0.217 37.778 38.000 -0.010 0.000 1.064 219 I HN 0.074 nan 8.210 nan 0.000 0.414 220 I N 0.885 121.419 120.570 -0.060 0.000 2.163 220 I HA -0.305 3.848 4.170 -0.028 0.000 0.243 220 I C 2.830 178.929 176.117 -0.031 0.000 1.085 220 I CA 1.497 62.768 61.300 -0.048 0.000 1.347 220 I CB -0.610 37.342 38.000 -0.080 0.000 1.044 220 I HN 0.174 nan 8.210 nan 0.000 0.408 221 A N 0.687 123.486 122.820 -0.035 0.000 1.865 221 A HA -0.278 4.026 4.320 -0.028 0.000 0.217 221 A C 1.995 179.572 177.584 -0.011 0.000 1.191 221 A CA 2.330 54.353 52.037 -0.023 0.000 0.623 221 A CB -0.784 18.201 19.000 -0.024 0.000 0.826 221 A HN 0.372 nan 8.150 nan 0.000 0.444 222 D N -0.883 119.514 120.400 -0.005 0.000 2.116 222 D HA -0.182 4.442 4.640 -0.028 0.000 0.193 222 D C 2.089 178.392 176.300 0.005 0.000 0.998 222 D CA 1.765 55.767 54.000 0.005 0.000 0.836 222 D CB -0.283 40.527 40.800 0.016 0.000 0.951 222 D HN 0.416 nan 8.370 nan 0.000 0.449 223 R N 1.041 121.544 120.500 0.006 0.000 2.115 223 R HA 0.001 4.324 4.340 -0.028 0.000 0.226 223 R C 1.882 178.181 176.300 -0.001 0.000 1.100 223 R CA 1.209 57.313 56.100 0.007 0.000 0.980 223 R CB 0.067 30.376 30.300 0.014 0.000 0.875 223 R HN 0.086 nan 8.270 nan 0.000 0.445 224 K N -0.465 119.932 120.400 -0.005 0.000 2.103 224 K HA 0.068 4.372 4.320 -0.028 0.000 0.204 224 K C 2.077 178.673 176.600 -0.006 0.000 1.052 224 K CA 1.053 57.336 56.287 -0.007 0.000 0.945 224 K CB -0.149 32.346 32.500 -0.009 0.000 0.722 224 K HN 0.193 nan 8.250 nan 0.000 0.443 225 A N 1.959 124.776 122.820 -0.005 0.000 1.851 225 A HA -0.238 4.065 4.320 -0.028 0.000 0.216 225 A C 2.299 179.881 177.584 -0.004 0.000 1.195 225 A CA 2.521 54.555 52.037 -0.004 0.000 0.622 225 A CB -0.982 18.017 19.000 -0.003 0.000 0.831 225 A HN 0.408 nan 8.150 nan 0.000 0.444 226 S N -1.594 114.105 115.700 -0.003 0.000 2.423 226 S HA 0.230 4.683 4.470 -0.028 0.000 0.231 226 S C 1.737 176.333 174.600 -0.006 0.000 1.014 226 S CA 1.479 59.677 58.200 -0.004 0.000 0.965 226 S CB -0.838 62.361 63.200 -0.002 0.000 0.785 226 S HN 2.125 nan 8.310 nan 0.000 0.495 227 G N 1.054 109.849 108.800 -0.007 0.000 2.168 227 G HA2 -0.325 3.618 3.960 -0.028 0.000 0.263 227 G HA3 -0.325 3.618 3.960 -0.028 0.000 0.263 227 G C -0.130 174.761 174.900 -0.014 0.000 0.977 227 G CA 0.414 45.508 45.100 -0.010 0.000 0.659 227 G HN 0.746 nan 8.290 nan 0.000 0.533 228 E N 0.645 120.837 120.200 -0.012 0.000 2.502 228 E HA 0.136 4.469 4.350 -0.028 0.000 0.261 228 E C 0.025 176.610 176.600 -0.025 0.000 0.974 228 E CA 0.423 56.813 56.400 -0.016 0.000 0.936 228 E CB 0.214 29.908 29.700 -0.010 0.000 0.926 228 E HN 0.387 nan 8.360 nan 0.000 0.459 229 Q N 2.338 122.118 119.800 -0.033 0.000 2.316 229 Q HA 0.337 4.661 4.340 -0.028 0.000 0.264 229 Q C -0.541 175.427 176.000 -0.054 0.000 0.987 229 Q CA -0.597 55.175 55.803 -0.052 0.000 0.852 229 Q CB 1.970 30.674 28.738 -0.058 0.000 1.287 229 Q HN 0.594 nan 8.270 nan 0.000 0.448 230 S N -0.389 115.271 115.700 -0.068 0.000 2.697 230 S HA 0.434 4.887 4.470 -0.028 0.000 0.289 230 S C -0.426 174.122 174.600 -0.088 0.000 1.149 230 S CA -0.840 57.327 58.200 -0.056 0.000 0.850 230 S CB 0.998 64.183 63.200 -0.025 0.000 1.151 230 S HN 0.485 nan 8.310 nan 0.000 0.491 231 D N 0.473 120.847 120.400 -0.044 0.000 2.519 231 D HA 0.207 4.830 4.640 -0.028 0.000 0.238 231 D C -0.091 176.279 176.300 0.118 0.000 1.192 231 D CA -0.319 53.664 54.000 -0.030 0.000 0.835 231 D CB -0.680 40.098 40.800 -0.037 0.000 0.975 231 D HN 0.590 nan 8.370 nan 0.000 0.490 232 D N -0.877 119.581 120.400 0.097 0.000 2.385 232 D HA 0.134 4.758 4.640 -0.028 0.000 0.254 232 D C 1.173 177.654 176.300 0.303 0.000 1.053 232 D CA -0.919 53.223 54.000 0.236 0.000 0.992 232 D CB 1.064 41.951 40.800 0.145 0.000 1.145 232 D HN 0.003 nan 8.370 nan 0.000 0.523 233 L N -0.214 121.216 121.223 0.346 0.000 2.191 233 L HA -0.110 4.214 4.340 -0.028 0.000 0.212 233 L C 2.174 179.217 176.870 0.288 0.000 1.103 233 L CA 0.460 55.506 54.840 0.343 0.000 0.769 233 L CB -0.425 41.742 42.059 0.181 0.000 0.908 233 L HN 0.388 nan 8.230 nan 0.000 0.438 234 L N -0.441 120.916 121.223 0.225 0.000 2.017 234 L HA -0.204 4.120 4.340 -0.028 0.000 0.208 234 L C 2.447 179.364 176.870 0.078 0.000 1.073 234 L CA 2.178 57.108 54.840 0.150 0.000 0.745 234 L CB -0.960 41.187 42.059 0.147 0.000 0.894 234 L HN 0.150 nan 8.230 nan 0.000 0.432 235 T N -1.204 113.355 114.554 0.008 0.000 2.684 235 T HA -0.241 4.093 4.350 -0.028 0.000 0.267 235 T C 1.694 176.333 174.700 -0.102 0.000 1.036 235 T CA 1.988 64.031 62.100 -0.095 0.000 1.148 235 T CB -0.570 68.170 68.868 -0.213 0.000 0.863 235 T HN 0.566 nan 8.240 nan 0.000 0.436 236 H N 0.486 119.582 119.070 0.043 0.000 2.387 236 H HA 0.066 4.606 4.556 -0.027 0.000 0.299 236 H C 2.316 177.670 175.328 0.043 0.000 1.099 236 H CA 1.365 57.432 56.048 0.031 0.000 1.315 236 H CB -0.224 29.554 29.762 0.027 0.000 1.380 236 H HN 0.259 nan 8.280 nan 0.000 0.513 237 M N -0.156 119.550 119.600 0.178 0.000 2.254 237 M HA -0.086 4.378 4.480 -0.028 0.000 0.265 237 M C 1.724 178.066 176.300 0.069 0.000 1.066 237 M CA 1.099 56.474 55.300 0.125 0.000 1.123 237 M CB 0.081 32.758 32.600 0.129 0.000 1.388 237 M HN 0.259 nan 8.290 nan 0.000 0.425 238 L N -0.250 121.001 121.223 0.047 0.000 2.179 238 L HA -0.146 4.177 4.340 -0.028 0.000 0.208 238 L C 1.839 178.719 176.870 0.017 0.000 1.096 238 L CA 0.648 55.501 54.840 0.021 0.000 0.779 238 L CB -0.606 41.458 42.059 0.007 0.000 0.922 238 L HN 0.331 nan 8.230 nan 0.000 0.443 239 N N 0.190 118.902 118.700 0.021 0.000 2.305 239 N HA 0.006 4.730 4.740 -0.028 0.000 0.179 239 N C 1.095 176.625 175.510 0.032 0.000 1.019 239 N CA 0.664 53.724 53.050 0.017 0.000 0.869 239 N CB -0.390 38.099 38.487 0.004 0.000 1.000 239 N HN 0.155 nan 8.380 nan 0.000 0.431 240 G N 0.819 109.652 108.800 0.054 0.000 2.414 240 G HA2 0.211 4.155 3.960 -0.028 0.000 0.236 240 G HA3 0.211 4.155 3.960 -0.028 0.000 0.236 240 G C -0.245 174.675 174.900 0.034 0.000 1.293 240 G CA 0.099 45.229 45.100 0.051 0.000 0.869 240 G HN 0.116 nan 8.290 nan 0.000 0.556 241 K N 0.598 121.013 120.400 0.025 0.000 2.477 241 K HA 0.247 4.551 4.320 -0.028 0.000 0.255 241 K C -0.621 175.988 176.600 0.015 0.000 0.952 241 K CA -0.899 55.400 56.287 0.019 0.000 0.826 241 K CB 2.215 34.725 32.500 0.017 0.000 1.331 241 K HN 0.508 nan 8.250 nan 0.000 0.437 249 L N 2.176 123.414 121.223 0.026 0.000 2.461 249 L HA 0.188 4.511 4.340 -0.028 0.000 0.272 249 L C 1.262 178.142 176.870 0.017 0.000 1.197 249 L CA -0.176 54.679 54.840 0.026 0.000 0.836 249 L CB 0.307 42.384 42.059 0.031 0.000 1.105 249 L HN 0.522 nan 8.230 nan 0.000 0.477 250 D N 1.031 121.441 120.400 0.017 0.000 2.360 250 D HA -0.039 4.585 4.640 -0.028 0.000 0.242 250 D C -0.023 176.267 176.300 -0.016 0.000 1.184 250 D CA -0.587 53.416 54.000 0.005 0.000 0.930 250 D CB 1.192 41.998 40.800 0.011 0.000 1.161 250 D HN 0.438 nan 8.370 nan 0.000 0.447 251 D N 0.021 120.402 120.400 -0.031 0.000 2.144 251 D HA -0.174 4.449 4.640 -0.028 0.000 0.199 251 D C 1.609 177.845 176.300 -0.107 0.000 0.984 251 D CA 1.074 55.038 54.000 -0.059 0.000 0.834 251 D CB -0.090 40.677 40.800 -0.054 0.000 0.955 251 D HN 0.639 nan 8.370 nan 0.000 0.465 252 E N 0.168 120.300 120.200 -0.113 0.000 2.107 252 E HA -0.147 4.186 4.350 -0.028 0.000 0.191 252 E C 1.891 178.340 176.600 -0.253 0.000 0.982 252 E CA 0.464 56.729 56.400 -0.225 0.000 0.809 252 E CB 0.070 29.669 29.700 -0.168 0.000 0.756 252 E HN 0.178 nan 8.360 nan 0.000 0.459 253 N N 0.812 119.480 118.700 -0.053 0.000 2.106 253 N HA -0.148 4.575 4.740 -0.028 0.000 0.188 253 N C 2.109 177.615 175.510 -0.007 0.000 1.029 253 N CA 1.004 54.087 53.050 0.055 0.000 0.848 253 N CB -0.102 38.434 38.487 0.081 0.000 1.007 253 N HN 0.175 nan 8.380 nan 0.000 0.423 254 I N 1.462 122.004 120.570 -0.047 0.000 2.185 254 I HA -0.318 3.835 4.170 -0.028 0.000 0.246 254 I C 2.827 178.859 176.117 -0.142 0.000 1.088 254 I CA 1.080 62.338 61.300 -0.070 0.000 1.347 254 I CB -0.381 37.589 38.000 -0.050 0.000 1.041 254 I HN 0.238 nan 8.210 nan 0.000 0.415 255 R N 0.611 120.993 120.500 -0.197 0.000 2.080 255 R HA -0.229 4.095 4.340 -0.028 0.000 0.236 255 R C 2.462 178.650 176.300 -0.186 0.000 1.137 255 R CA 2.022 57.966 56.100 -0.260 0.000 0.943 255 R CB -0.551 29.533 30.300 -0.360 0.000 0.846 255 R HN 0.245 nan 8.270 nan 0.000 0.431 256 Y N 1.551 121.793 120.300 -0.097 0.000 2.165 256 Y HA -0.221 4.313 4.550 -0.028 0.000 0.286 256 Y C 2.751 178.541 175.900 -0.183 0.000 1.155 256 Y CA 1.227 59.273 58.100 -0.090 0.000 1.164 256 Y CB -0.607 37.822 38.460 -0.052 0.000 0.978 256 Y HN 0.158 nan 8.280 nan 0.000 0.513 257 Q N 0.091 119.819 119.800 -0.120 0.000 2.030 257 Q HA -0.175 4.149 4.340 -0.028 0.000 0.204 257 Q C 2.542 178.005 176.000 -0.896 0.000 0.986 257 Q CA 1.647 57.140 55.803 -0.517 0.000 0.843 257 Q CB -0.971 27.501 28.738 -0.443 0.000 0.904 257 Q HN 0.525 nan 8.270 nan 0.000 0.420 258 I N 0.542 120.818 120.570 -0.490 0.000 2.091 258 I HA -0.327 3.826 4.170 -0.028 0.000 0.239 258 I C 2.394 178.443 176.117 -0.114 0.000 1.061 258 I CA 1.277 62.400 61.300 -0.295 0.000 1.317 258 I CB -0.451 37.311 38.000 -0.398 0.000 1.031 258 I HN 0.127 nan 8.210 nan 0.000 0.401 259 I N 0.245 120.795 120.570 -0.033 0.000 2.151 259 I HA -0.353 3.801 4.170 -0.028 0.000 0.243 259 I C 2.565 178.777 176.117 0.158 0.000 1.080 259 I CA 1.847 63.254 61.300 0.178 0.000 1.339 259 I CB -0.696 37.455 38.000 0.252 0.000 1.039 259 I HN 0.304 nan 8.210 nan 0.000 0.409 260 T N 0.878 115.451 114.554 0.031 0.000 2.720 260 T HA -0.164 4.169 4.350 -0.028 0.000 0.268 260 T C 1.627 176.395 174.700 0.113 0.000 1.037 260 T CA 1.462 63.584 62.100 0.036 0.000 1.144 260 T CB -0.302 68.537 68.868 -0.047 0.000 0.864 260 T HN 0.108 nan 8.240 nan 0.000 0.444 261 F N 1.153 121.155 119.950 0.087 0.000 2.134 261 F HA 0.061 4.572 4.527 -0.027 0.000 0.299 261 F C 2.163 178.004 175.800 0.069 0.000 1.097 261 F CA 0.137 58.165 58.000 0.048 0.000 1.264 261 F CB -1.319 37.726 39.000 0.076 0.000 1.001 261 F HN 0.126 nan 8.300 nan 0.000 0.479 262 L N 0.178 121.591 121.223 0.317 0.000 2.017 262 L HA -0.219 4.104 4.340 -0.028 0.000 0.208 262 L C 2.540 179.521 176.870 0.185 0.000 1.073 262 L CA 1.401 56.388 54.840 0.244 0.000 0.745 262 L CB -0.766 41.465 42.059 0.286 0.000 0.894 262 L HN 0.156 nan 8.230 nan 0.000 0.432 263 I N -2.422 118.266 120.570 0.197 0.000 2.233 263 I HA -0.141 4.013 4.170 -0.028 0.000 0.243 263 I C 2.552 178.789 176.117 0.200 0.000 1.093 263 I CA 1.545 62.995 61.300 0.249 0.000 1.380 263 I CB -0.913 37.272 38.000 0.308 0.000 1.067 263 I HN 0.084 nan 8.210 nan 0.000 0.413 264 A N 1.355 124.155 122.820 -0.033 0.000 2.014 264 A HA 0.151 4.454 4.320 -0.028 0.000 0.218 264 A C 2.314 179.842 177.584 -0.093 0.000 1.163 264 A CA 1.441 53.269 52.037 -0.349 0.000 0.652 264 A CB -1.049 17.522 19.000 -0.714 0.000 0.808 264 A HN 0.577 nan 8.150 nan 0.000 0.449 265 G N -1.312 107.530 108.800 0.070 0.000 2.709 265 G HA2 0.023 3.967 3.960 -0.028 0.000 0.208 265 G HA3 0.023 3.967 3.960 -0.028 0.000 0.208 265 G C 1.455 176.467 174.900 0.186 0.000 1.129 265 G CA 0.844 46.014 45.100 0.116 0.000 0.793 265 G HN 0.743 nan 8.290 nan 0.000 0.524 266 H N 0.608 119.736 119.070 0.098 0.000 2.326 266 H HA 0.108 4.648 4.556 -0.027 0.000 0.301 266 H C 1.757 177.143 175.328 0.097 0.000 1.081 266 H CA 1.651 57.765 56.048 0.109 0.000 1.334 266 H CB -0.329 29.494 29.762 0.102 0.000 1.385 266 H HN 0.403 nan 8.280 nan 0.000 0.504 267 E N 0.258 120.085 120.200 -0.622 0.000 2.190 267 E HA -0.051 4.282 4.350 -0.028 0.000 0.191 267 E C 2.362 178.891 176.600 -0.118 0.000 0.978 267 E CA 1.094 57.222 56.400 -0.453 0.000 0.839 267 E CB 0.284 29.699 29.700 -0.474 0.000 0.787 267 E HN 0.731 nan 8.360 nan 0.000 0.473 268 T N -0.862 113.670 114.554 -0.038 0.000 2.652 268 T HA -0.173 4.161 4.350 -0.028 0.000 0.267 268 T C 2.054 176.810 174.700 0.093 0.000 1.039 268 T CA 1.841 63.969 62.100 0.046 0.000 1.153 268 T CB -0.799 68.101 68.868 0.054 0.000 0.863 268 T HN -0.009 nan 8.240 nan 0.000 0.428 269 T N 2.543 117.164 114.554 0.112 0.000 2.770 269 T HA -0.085 4.249 4.350 -0.028 0.000 0.263 269 T C 2.596 177.376 174.700 0.133 0.000 1.039 269 T CA 1.659 63.855 62.100 0.160 0.000 1.142 269 T CB -0.671 68.322 68.868 0.208 0.000 0.868 269 T HN 0.718 nan 8.240 nan 0.000 0.435 270 S N 1.700 117.451 115.700 0.086 0.000 2.368 270 S HA -0.043 4.410 4.470 -0.028 0.000 0.225 270 S C 2.428 177.062 174.600 0.057 0.000 1.030 270 S CA 1.293 59.534 58.200 0.069 0.000 0.999 270 S CB -1.307 61.910 63.200 0.030 0.000 0.844 270 S HN 0.519 nan 8.310 nan 0.000 0.459 271 G N 2.285 111.114 108.800 0.048 0.000 2.446 271 G HA2 -0.180 3.763 3.960 -0.028 0.000 0.217 271 G HA3 -0.180 3.763 3.960 -0.028 0.000 0.217 271 G C 1.375 176.420 174.900 0.242 0.000 1.168 271 G CA 1.139 46.286 45.100 0.078 0.000 0.771 271 G HN 0.495 nan 8.290 nan 0.000 0.551 272 L N 0.522 121.898 121.223 0.254 0.000 1.989 272 L HA -0.001 4.323 4.340 -0.028 0.000 0.211 272 L C 2.721 179.753 176.870 0.269 0.000 1.071 272 L CA 1.589 56.605 54.840 0.292 0.000 0.749 272 L CB -0.717 41.472 42.059 0.217 0.000 0.890 272 L HN 0.237 nan 8.230 nan 0.000 0.431 273 L N -1.015 120.324 121.223 0.193 0.000 2.083 273 L HA -0.199 4.124 4.340 -0.028 0.000 0.209 273 L C 2.437 179.408 176.870 0.168 0.000 1.083 273 L CA 1.445 56.387 54.840 0.170 0.000 0.752 273 L CB -0.533 41.609 42.059 0.140 0.000 0.899 273 L HN 0.273 nan 8.230 nan 0.000 0.433 274 S N -0.797 114.974 115.700 0.117 0.000 2.383 274 S HA -0.084 4.370 4.470 -0.028 0.000 0.227 274 S C 1.728 176.356 174.600 0.045 0.000 1.026 274 S CA 1.073 59.320 58.200 0.078 0.000 0.981 274 S CB -0.265 62.884 63.200 -0.084 0.000 0.818 274 S HN 0.220 nan 8.310 nan 0.000 0.472 275 F N 1.957 121.957 119.950 0.084 0.000 2.187 275 F HA 0.134 4.645 4.527 -0.026 0.000 0.295 275 F C 2.514 178.415 175.800 0.169 0.000 1.091 275 F CA 0.339 58.362 58.000 0.038 0.000 1.308 275 F CB -0.994 38.115 39.000 0.182 0.000 1.030 275 F HN 0.144 nan 8.300 nan 0.000 0.487 276 A N 0.157 123.228 122.820 0.417 0.000 1.859 276 A HA -0.228 4.075 4.320 -0.028 0.000 0.217 276 A C 2.149 179.844 177.584 0.185 0.000 1.198 276 A CA 1.873 54.102 52.037 0.320 0.000 0.629 276 A CB -1.293 17.856 19.000 0.248 0.000 0.830 276 A HN 0.314 nan 8.150 nan 0.000 0.446 277 L N -1.371 119.946 121.223 0.156 0.000 2.079 277 L HA -0.187 4.136 4.340 -0.028 0.000 0.210 277 L C 2.314 179.262 176.870 0.129 0.000 1.081 277 L CA 2.542 57.442 54.840 0.099 0.000 0.752 277 L CB -1.149 40.975 42.059 0.109 0.000 0.896 277 L HN 0.584 nan 8.230 nan 0.000 0.433 278 Y N -0.912 119.302 120.300 -0.144 0.000 2.097 278 Y HA -0.305 4.228 4.550 -0.028 0.000 0.282 278 Y C 2.189 177.826 175.900 -0.438 0.000 1.152 278 Y CA 2.016 59.686 58.100 -0.716 0.000 1.136 278 Y CB -0.629 37.127 38.460 -1.172 0.000 0.975 278 Y HN 0.172 nan 8.280 nan 0.000 0.498 279 F N 0.069 119.792 119.950 -0.379 0.000 2.186 279 F HA -0.178 4.334 4.527 -0.024 0.000 0.299 279 F C 2.248 177.663 175.800 -0.643 0.000 1.090 279 F CA 1.323 58.856 58.000 -0.779 0.000 1.307 279 F CB -0.981 37.227 39.000 -1.320 0.000 1.019 279 F HN 0.075 nan 8.300 nan 0.000 0.489 280 L N -0.095 121.037 121.223 -0.151 0.000 1.971 280 L HA -0.250 4.073 4.340 -0.028 0.000 0.215 280 L C 2.591 179.453 176.870 -0.013 0.000 1.072 280 L CA 1.819 56.659 54.840 -0.000 0.000 0.758 280 L CB -1.136 40.956 42.059 0.054 0.000 0.889 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 V N -3.283 116.601 119.914 -0.051 0.000 2.759 281 V HA -0.128 3.976 4.120 -0.028 0.000 0.256 281 V C 2.192 178.227 176.094 -0.099 0.000 1.080 281 V CA 1.299 63.593 62.300 -0.010 0.000 1.101 281 V CB -0.574 31.300 31.823 0.086 0.000 0.698 281 V HN 0.322 nan 8.190 nan 0.000 0.477 282 K N 1.252 121.493 120.400 -0.264 0.000 2.418 282 K HA 0.182 4.486 4.320 -0.028 0.000 0.195 282 K C 0.345 176.885 176.600 -0.099 0.000 1.035 282 K CA 0.326 56.468 56.287 -0.241 0.000 1.003 282 K CB -0.250 31.982 32.500 -0.447 0.000 0.793 282 K HN 0.621 nan 8.250 nan 0.000 0.494 283 N N 1.224 119.896 118.700 -0.047 0.000 2.790 283 N HA 0.145 4.869 4.740 -0.028 0.000 0.256 283 N C -2.434 173.112 175.510 0.060 0.000 1.409 283 N CA -1.125 51.952 53.050 0.044 0.000 0.799 283 N CB 1.706 40.310 38.487 0.195 0.000 1.170 283 N HN -0.167 nan 8.380 nan 0.000 0.507 284 P HA -0.123 nan 4.420 nan 0.000 0.218 284 P C 0.852 178.229 177.300 0.129 0.000 1.148 284 P CA 1.390 64.508 63.100 0.030 0.000 0.822 284 P CB 0.188 31.869 31.700 -0.031 0.000 0.784 285 H N -1.633 117.509 119.070 0.120 0.000 2.423 285 H HA -0.045 4.494 4.556 -0.028 0.000 0.297 285 H C 1.785 177.209 175.328 0.160 0.000 1.075 285 H CA 0.377 56.494 56.048 0.116 0.000 1.342 285 H CB -0.392 29.426 29.762 0.094 0.000 1.395 285 H HN -0.079 nan 8.280 nan 0.000 0.530 286 V N 1.178 121.294 119.914 0.336 0.000 2.358 286 V HA -0.227 3.877 4.120 -0.028 0.000 0.246 286 V C 2.435 178.761 176.094 0.386 0.000 1.047 286 V CA 1.429 63.978 62.300 0.414 0.000 1.035 286 V CB -0.454 31.660 31.823 0.486 0.000 0.658 286 V HN 0.388 nan 8.190 nan 0.000 0.452 287 L N -0.345 121.051 121.223 0.288 0.000 2.046 287 L HA -0.274 4.050 4.340 -0.028 0.000 0.208 287 L C 2.650 179.667 176.870 0.244 0.000 1.077 287 L CA 2.109 57.103 54.840 0.257 0.000 0.747 287 L CB -0.271 41.915 42.059 0.212 0.000 0.896 287 L HN 0.422 nan 8.230 nan 0.000 0.432 288 Q N 0.049 119.977 119.800 0.213 0.000 2.061 288 Q HA -0.318 4.006 4.340 -0.028 0.000 0.204 288 Q C 2.273 178.349 176.000 0.128 0.000 0.984 288 Q CA 2.255 58.156 55.803 0.163 0.000 0.846 288 Q CB -0.068 28.761 28.738 0.151 0.000 0.902 288 Q HN 0.387 nan 8.270 nan 0.000 0.421 289 K N -0.469 120.001 120.400 0.115 0.000 2.032 289 K HA -0.185 4.118 4.320 -0.028 0.000 0.209 289 K C 1.931 178.572 176.600 0.069 0.000 1.048 289 K CA 1.318 57.591 56.287 -0.023 0.000 0.927 289 K CB -0.249 32.100 32.500 -0.252 0.000 0.712 289 K HN 0.281 nan 8.250 nan 0.000 0.441 290 A N 0.917 123.926 122.820 0.316 0.000 1.902 290 A HA -0.085 4.219 4.320 -0.028 0.000 0.217 290 A C 2.328 180.050 177.584 0.231 0.000 1.181 290 A CA 1.823 54.094 52.037 0.391 0.000 0.623 290 A CB -0.852 18.380 19.000 0.386 0.000 0.818 290 A HN 0.486 nan 8.150 nan 0.000 0.443 291 A N 0.001 122.943 122.820 0.204 0.000 1.908 291 A HA -0.211 4.092 4.320 -0.028 0.000 0.218 291 A C 1.904 179.549 177.584 0.101 0.000 1.181 291 A CA 1.748 53.883 52.037 0.163 0.000 0.627 291 A CB -0.601 18.501 19.000 0.171 0.000 0.818 291 A HN 0.656 nan 8.150 nan 0.000 0.445 292 E N -0.722 119.525 120.200 0.079 0.000 2.077 292 E HA -0.231 4.103 4.350 -0.028 0.000 0.193 292 E C 2.075 178.696 176.600 0.035 0.000 0.989 292 E CA 1.243 57.666 56.400 0.038 0.000 0.800 292 E CB -0.173 29.533 29.700 0.011 0.000 0.746 292 E HN 0.832 nan 8.360 nan 0.000 0.452 293 E N 0.765 120.999 120.200 0.056 0.000 2.077 293 E HA -0.203 4.131 4.350 -0.028 0.000 0.193 293 E C 2.089 178.728 176.600 0.064 0.000 0.989 293 E CA 0.938 57.377 56.400 0.065 0.000 0.800 293 E CB -0.060 29.711 29.700 0.117 0.000 0.746 293 E HN 0.216 nan 8.360 nan 0.000 0.452 294 A N 1.213 124.082 122.820 0.083 0.000 1.908 294 A HA -0.161 4.143 4.320 -0.028 0.000 0.218 294 A C 2.380 179.978 177.584 0.022 0.000 1.181 294 A CA 2.048 54.124 52.037 0.065 0.000 0.627 294 A CB -0.788 18.267 19.000 0.093 0.000 0.818 294 A HN 0.425 nan 8.150 nan 0.000 0.445 295 A N -0.851 121.977 122.820 0.014 0.000 1.929 295 A HA -0.068 4.236 4.320 -0.028 0.000 0.216 295 A C 2.241 179.818 177.584 -0.013 0.000 1.176 295 A CA 1.455 53.481 52.037 -0.017 0.000 0.628 295 A CB -0.439 18.550 19.000 -0.017 0.000 0.816 295 A HN 0.537 nan 8.150 nan 0.000 0.444 296 R N -0.367 120.134 120.500 0.001 0.000 2.073 296 R HA -0.087 4.236 4.340 -0.028 0.000 0.234 296 R C 1.827 178.127 176.300 0.000 0.000 1.134 296 R CA 1.911 58.011 56.100 -0.000 0.000 0.952 296 R CB -0.240 30.062 30.300 0.004 0.000 0.850 296 R HN 0.327 nan 8.270 nan 0.000 0.433 297 V N 0.989 120.907 119.914 0.007 0.000 2.446 297 V HA -0.051 4.053 4.120 -0.028 0.000 0.244 297 V C 1.280 177.375 176.094 0.003 0.000 1.039 297 V CA 0.911 63.214 62.300 0.006 0.000 1.045 297 V CB -0.048 31.783 31.823 0.013 0.000 0.681 297 V HN 0.220 nan 8.190 nan 0.000 0.459 298 L N 1.972 123.196 121.223 0.000 0.000 2.466 298 L HA 0.168 4.491 4.340 -0.028 0.000 0.248 298 L C 1.210 178.072 176.870 -0.014 0.000 1.240 298 L CA -0.174 54.666 54.840 0.001 0.000 1.180 298 L CB 0.584 42.646 42.059 0.005 0.000 1.413 298 L HN 0.254 nan 8.230 nan 0.000 0.406 299 V N -3.589 116.322 119.914 -0.005 0.000 3.235 299 V HA 0.113 4.217 4.120 -0.028 0.000 0.259 299 V C 0.729 176.821 176.094 -0.003 0.000 1.133 299 V CA 0.411 62.705 62.300 -0.010 0.000 1.128 299 V CB -0.272 31.548 31.823 -0.006 0.000 0.757 299 V HN 0.420 nan 8.190 nan 0.000 0.469 300 D N 1.031 121.438 120.400 0.011 0.000 2.277 300 D HA 0.337 4.960 4.640 -0.028 0.000 0.250 300 D C -1.760 174.560 176.300 0.034 0.000 1.032 300 D CA -1.737 52.276 54.000 0.022 0.000 0.947 300 D CB 1.614 42.434 40.800 0.032 0.000 1.159 300 D HN 0.003 nan 8.370 nan 0.000 0.460 301 P HA -0.129 nan 4.420 nan 0.000 0.216 301 P C 0.205 177.551 177.300 0.076 0.000 1.154 301 P CA 0.991 64.123 63.100 0.053 0.000 0.865 301 P CB 0.426 32.147 31.700 0.035 0.000 0.789 302 V N -1.089 118.866 119.914 0.068 0.000 2.760 302 V HA 0.347 4.450 4.120 -0.028 0.000 0.309 302 V C -2.505 173.651 176.094 0.104 0.000 1.077 302 V CA -2.145 60.202 62.300 0.079 0.000 0.910 302 V CB 2.250 34.105 31.823 0.054 0.000 1.008 302 V HN -0.171 nan 8.190 nan 0.000 0.424 303 P HA 0.224 nan 4.420 nan 0.000 0.271 303 P C -0.528 176.948 177.300 0.293 0.000 1.216 303 P CA 0.082 63.279 63.100 0.162 0.000 0.771 303 P CB 0.499 32.295 31.700 0.160 0.000 0.864 304 S N 2.346 118.137 115.700 0.151 0.000 2.652 304 S HA 0.141 4.594 4.470 -0.028 0.000 0.270 304 S C 0.964 175.390 174.600 -0.290 0.000 1.243 304 S CA -0.439 57.789 58.200 0.046 0.000 0.999 304 S CB 0.234 63.449 63.200 0.026 0.000 0.973 304 S HN 0.515 nan 8.310 nan 0.000 0.544 305 Y N 2.380 122.222 120.300 -0.763 0.000 2.114 305 Y HA -0.245 4.288 4.550 -0.028 0.000 0.282 305 Y C 2.288 178.079 175.900 -0.181 0.000 1.165 305 Y CA 2.346 60.042 58.100 -0.673 0.000 1.148 305 Y CB -0.373 37.830 38.460 -0.429 0.000 0.972 305 Y HN 0.845 nan 8.280 nan 0.000 0.504 306 K N -0.011 120.253 120.400 -0.226 0.000 2.365 306 K HA -0.157 4.147 4.320 -0.028 0.000 0.199 306 K C 1.617 178.092 176.600 -0.207 0.000 1.045 306 K CA 1.622 57.765 56.287 -0.240 0.000 0.962 306 K CB -0.318 32.176 32.500 -0.009 0.000 0.759 306 K HN 0.503 nan 8.250 nan 0.000 0.469 307 Q N 0.841 120.546 119.800 -0.157 0.000 2.389 307 Q HA 0.006 4.330 4.340 -0.028 0.000 0.204 307 Q C 1.934 177.874 176.000 -0.100 0.000 0.944 307 Q CA 0.480 56.230 55.803 -0.088 0.000 0.908 307 Q CB 0.285 29.003 28.738 -0.033 0.000 1.002 307 Q HN 0.146 nan 8.270 nan 0.000 0.493 308 V N 0.955 120.767 119.914 -0.169 0.000 2.270 308 V HA -0.213 3.890 4.120 -0.028 0.000 0.245 308 V C 1.986 178.015 176.094 -0.109 0.000 1.043 308 V CA 1.413 63.623 62.300 -0.150 0.000 1.014 308 V CB -0.343 31.332 31.823 -0.248 0.000 0.645 308 V HN 0.198 nan 8.190 nan 0.000 0.447 309 K N 0.154 120.469 120.400 -0.141 0.000 2.360 309 K HA -0.137 4.167 4.320 -0.028 0.000 0.201 309 K C 2.071 178.651 176.600 -0.033 0.000 1.046 309 K CA 1.049 57.294 56.287 -0.069 0.000 0.945 309 K CB -0.281 32.174 32.500 -0.075 0.000 0.750 309 K HN 0.590 nan 8.250 nan 0.000 0.464 310 Q N -0.022 119.752 119.800 -0.044 0.000 2.311 310 Q HA 0.040 4.363 4.340 -0.028 0.000 0.203 310 Q C 0.549 176.559 176.000 0.017 0.000 0.954 310 Q CA 0.308 56.104 55.803 -0.011 0.000 0.885 310 Q CB 0.114 28.841 28.738 -0.018 0.000 0.963 310 Q HN 0.235 nan 8.270 nan 0.000 0.471 311 L N 2.036 123.268 121.223 0.015 0.000 2.511 311 L HA 0.041 4.365 4.340 -0.028 0.000 0.239 311 L C 1.553 178.463 176.870 0.067 0.000 1.400 311 L CA -0.072 54.797 54.840 0.048 0.000 1.226 311 L CB -0.220 41.861 42.059 0.037 0.000 1.475 311 L HN 0.111 nan 8.230 nan 0.000 0.428 312 K N 0.808 121.258 120.400 0.084 0.000 2.026 312 K HA -0.254 4.049 4.320 -0.028 0.000 0.208 312 K C 1.968 178.648 176.600 0.132 0.000 1.048 312 K CA 1.718 58.063 56.287 0.096 0.000 0.929 312 K CB -0.093 32.466 32.500 0.099 0.000 0.713 312 K HN 0.381 nan 8.250 nan 0.000 0.439 313 Y N 0.907 121.232 120.300 0.041 0.000 2.242 313 Y HA -0.146 4.387 4.550 -0.029 0.000 0.291 313 Y C 1.802 177.741 175.900 0.065 0.000 1.137 313 Y CA 0.995 59.125 58.100 0.051 0.000 1.181 313 Y CB -0.059 38.433 38.460 0.054 0.000 0.989 313 Y HN -0.130 nan 8.280 nan 0.000 0.527 314 V N -0.236 119.734 119.914 0.094 0.000 2.287 314 V HA -0.316 3.788 4.120 -0.028 0.000 0.248 314 V C 2.596 178.681 176.094 -0.016 0.000 1.053 314 V CA 2.037 64.360 62.300 0.037 0.000 1.027 314 V CB -1.563 30.313 31.823 0.089 0.000 0.646 314 V HN 0.591 nan 8.190 nan 0.000 0.447 315 G N -0.898 107.899 108.800 -0.004 0.000 2.422 315 G HA2 -0.261 3.682 3.960 -0.028 0.000 0.218 315 G HA3 -0.261 3.682 3.960 -0.028 0.000 0.218 315 G C 1.620 176.464 174.900 -0.093 0.000 1.146 315 G CA 1.065 46.156 45.100 -0.014 0.000 0.769 315 G HN 0.443 nan 8.290 nan 0.000 0.547 316 M N 0.014 119.534 119.600 -0.133 0.000 2.117 316 M HA -0.062 4.401 4.480 -0.028 0.000 0.262 316 M C 2.658 178.776 176.300 -0.303 0.000 1.065 316 M CA 0.932 56.108 55.300 -0.207 0.000 1.114 316 M CB -0.318 32.168 32.600 -0.190 0.000 1.361 316 M HN 0.099 nan 8.290 nan 0.000 0.408 317 V N 0.683 120.417 119.914 -0.300 0.000 2.343 317 V HA -0.260 3.844 4.120 -0.028 0.000 0.247 317 V C 2.258 178.370 176.094 0.029 0.000 1.051 317 V CA 1.676 63.911 62.300 -0.108 0.000 1.036 317 V CB -0.621 31.195 31.823 -0.013 0.000 0.654 317 V HN 0.457 nan 8.190 nan 0.000 0.451 318 L N -0.133 121.088 121.223 -0.004 0.000 2.056 318 L HA -0.184 4.139 4.340 -0.028 0.000 0.207 318 L C 2.224 179.080 176.870 -0.023 0.000 1.078 318 L CA 2.002 56.876 54.840 0.057 0.000 0.749 318 L CB -0.696 41.409 42.059 0.077 0.000 0.901 318 L HN 0.406 nan 8.230 nan 0.000 0.433 319 N N -0.566 117.987 118.700 -0.243 0.000 2.244 319 N HA -0.207 4.517 4.740 -0.028 0.000 0.183 319 N C 1.757 176.849 175.510 -0.697 0.000 1.016 319 N CA 0.727 53.454 53.050 -0.538 0.000 0.866 319 N CB 0.048 37.818 38.487 -1.195 0.000 0.980 319 N HN 0.216 nan 8.380 nan 0.000 0.430 320 E N 0.887 120.760 120.200 -0.544 0.000 2.152 320 E HA 0.054 4.388 4.350 -0.028 0.000 0.192 320 E C 1.737 178.290 176.600 -0.079 0.000 0.983 320 E CA 0.862 57.083 56.400 -0.299 0.000 0.818 320 E CB -0.129 29.296 29.700 -0.459 0.000 0.758 320 E HN 0.342 nan 8.360 nan 0.000 0.467 321 A N 0.489 123.392 122.820 0.138 0.000 1.898 321 A HA -0.083 4.220 4.320 -0.028 0.000 0.216 321 A C 2.208 179.885 177.584 0.155 0.000 1.181 321 A CA 1.177 53.387 52.037 0.288 0.000 0.620 321 A CB -0.643 18.631 19.000 0.456 0.000 0.819 321 A HN 0.340 nan 8.150 nan 0.000 0.442 322 L N -1.114 120.172 121.223 0.104 0.000 2.141 322 L HA -0.147 4.176 4.340 -0.028 0.000 0.209 322 L C 2.777 179.734 176.870 0.144 0.000 1.094 322 L CA 1.427 56.319 54.840 0.086 0.000 0.763 322 L CB -0.449 41.646 42.059 0.060 0.000 0.908 322 L HN 0.471 nan 8.230 nan 0.000 0.437 323 R N 0.636 121.209 120.500 0.121 0.000 2.062 323 R HA -0.153 4.171 4.340 -0.028 0.000 0.231 323 R C 2.337 178.570 176.300 -0.113 0.000 1.136 323 R CA 1.432 57.516 56.100 -0.027 0.000 0.948 323 R CB -0.182 29.946 30.300 -0.287 0.000 0.845 323 R HN 0.274 nan 8.270 nan 0.000 0.430 324 L N -1.266 119.796 121.223 -0.267 0.000 2.056 324 L HA -0.088 4.235 4.340 -0.028 0.000 0.207 324 L C 0.497 176.817 176.870 -0.918 0.000 1.078 324 L CA 1.055 55.549 54.840 -0.577 0.000 0.749 324 L CB -0.013 41.745 42.059 -0.502 0.000 0.901 324 L HN 0.280 nan 8.230 nan 0.000 0.433 325 W N -0.121 121.085 121.300 -0.156 0.000 1.809 325 W HA 0.271 4.917 4.660 -0.024 0.000 0.298 325 W C -2.268 174.083 176.519 -0.280 0.000 0.905 325 W CA -1.821 55.285 57.345 -0.398 0.000 1.872 325 W CB 0.488 29.243 29.460 -1.174 0.000 2.092 325 W HN -0.206 nan 8.180 nan 0.000 0.403 326 P HA -0.027 nan 4.420 nan 0.000 0.262 326 P C 1.095 178.424 177.300 0.050 0.000 1.199 326 P CA 0.790 63.891 63.100 0.001 0.000 0.763 326 P CB 1.144 32.799 31.700 -0.076 0.000 0.790 327 T N 0.152 114.744 114.554 0.064 0.000 3.055 327 T HA 0.097 4.431 4.350 -0.028 0.000 0.265 327 T C 0.971 175.726 174.700 0.092 0.000 1.111 327 T CA 0.365 62.545 62.100 0.134 0.000 1.118 327 T CB -0.039 68.935 68.868 0.176 0.000 0.909 327 T HN 0.436 nan 8.240 nan 0.000 0.501 328 A N 3.055 125.904 122.820 0.048 0.000 2.654 328 A HA 0.601 4.904 4.320 -0.028 0.000 0.345 328 A C -1.576 176.053 177.584 0.075 0.000 1.368 328 A CA -1.605 50.481 52.037 0.081 0.000 0.895 328 A CB 0.906 19.960 19.000 0.091 0.000 1.143 328 A HN 0.217 nan 8.150 nan 0.000 0.490 329 P HA 0.194 nan 4.420 nan 0.000 0.245 329 P C 0.293 177.598 177.300 0.009 0.000 1.206 329 P CA 0.974 64.096 63.100 0.036 0.000 0.781 329 P CB 0.444 32.186 31.700 0.070 0.000 0.994 330 A N -0.006 122.844 122.820 0.050 0.000 2.539 330 A HA 0.716 5.020 4.320 -0.028 0.000 0.296 330 A C -1.261 176.377 177.584 0.089 0.000 1.073 330 A CA -0.649 51.380 52.037 -0.013 0.000 0.700 330 A CB 1.065 20.058 19.000 -0.012 0.000 1.296 330 A HN 0.073 nan 8.150 nan 0.000 0.405 331 F N -0.284 119.636 119.950 -0.050 0.000 2.599 331 F HA 0.870 5.378 4.527 -0.030 0.000 0.311 331 F C -0.259 175.480 175.800 -0.102 0.000 1.076 331 F CA -0.830 57.132 58.000 -0.063 0.000 0.937 331 F CB 1.655 40.632 39.000 -0.039 0.000 1.282 331 F HN 0.560 nan 8.300 nan 0.000 0.460 332 S N 2.290 118.045 115.700 0.091 0.000 2.503 332 S HA 0.883 5.337 4.470 -0.028 0.000 0.301 332 S C -1.265 173.367 174.600 0.054 0.000 1.087 332 S CA -0.512 57.665 58.200 -0.040 0.000 1.042 332 S CB 1.055 64.217 63.200 -0.064 0.000 1.043 332 S HN 0.729 nan 8.310 nan 0.000 0.489 333 L N 3.538 124.767 121.223 0.011 0.000 2.350 333 L HA 0.682 5.005 4.340 -0.028 0.000 0.260 333 L C -1.271 175.701 176.870 0.171 0.000 1.015 333 L CA -1.164 53.718 54.840 0.071 0.000 0.821 333 L CB 1.975 44.032 42.059 -0.003 0.000 1.370 333 L HN 0.831 nan 8.230 nan 0.000 0.416 334 Y N -0.158 120.240 120.300 0.163 0.000 2.499 334 Y HA 0.859 5.394 4.550 -0.026 0.000 0.347 334 Y C -0.271 175.772 175.900 0.238 0.000 0.987 334 Y CA -1.516 56.683 58.100 0.166 0.000 1.044 334 Y CB 1.403 39.930 38.460 0.112 0.000 1.245 334 Y HN 0.582 nan 8.280 nan 0.000 0.461 335 A N 3.562 126.539 122.820 0.262 0.000 2.491 335 A HA 0.236 4.539 4.320 -0.028 0.000 0.261 335 A C 0.717 178.274 177.584 -0.045 0.000 1.101 335 A CA -0.495 51.495 52.037 -0.079 0.000 0.772 335 A CB 0.121 19.113 19.000 -0.013 0.000 1.043 335 A HN 0.993 nan 8.150 nan 0.000 0.501 336 K N 0.759 120.997 120.400 -0.270 0.000 2.147 336 K HA -0.059 4.244 4.320 -0.028 0.000 0.205 336 K C 0.374 176.940 176.600 -0.056 0.000 1.049 336 K CA 1.283 57.516 56.287 -0.090 0.000 0.936 336 K CB 0.108 32.502 32.500 -0.176 0.000 0.722 336 K HN 0.723 nan 8.250 nan 0.000 0.446 337 E N 0.136 120.253 120.200 -0.138 0.000 2.408 337 E HA 0.143 4.477 4.350 -0.028 0.000 0.275 337 E C -1.459 175.082 176.600 -0.100 0.000 0.935 337 E CA -0.789 55.550 56.400 -0.102 0.000 0.775 337 E CB 1.466 31.096 29.700 -0.116 0.000 1.277 337 E HN -0.063 nan 8.360 nan 0.000 0.455 338 D N 0.872 121.238 120.400 -0.058 0.000 2.533 338 D HA 0.190 4.813 4.640 -0.028 0.000 0.236 338 D C -0.013 176.256 176.300 -0.052 0.000 1.137 338 D CA 1.122 55.100 54.000 -0.038 0.000 0.867 338 D CB 0.548 41.334 40.800 -0.024 0.000 1.170 338 D HN 0.222 nan 8.370 nan 0.000 0.474 339 T N 0.289 114.826 114.554 -0.028 0.000 2.749 339 T HA 0.455 4.788 4.350 -0.028 0.000 0.310 339 T C -1.678 173.049 174.700 0.044 0.000 1.496 339 T CA -0.664 61.423 62.100 -0.022 0.000 1.006 339 T CB 0.933 69.737 68.868 -0.108 0.000 1.457 339 T HN -0.018 nan 8.240 nan 0.000 0.497 340 V N 2.916 122.868 119.914 0.062 0.000 2.448 340 V HA 0.674 4.777 4.120 -0.028 0.000 0.295 340 V C -0.501 175.679 176.094 0.145 0.000 1.025 340 V CA -0.796 61.557 62.300 0.089 0.000 0.859 340 V CB 1.396 33.245 31.823 0.044 0.000 0.988 340 V HN 0.785 nan 8.190 nan 0.000 0.431 341 L N 4.277 125.618 121.223 0.195 0.000 2.295 341 L HA 0.794 5.118 4.340 -0.028 0.000 0.285 341 L C 1.039 178.041 176.870 0.220 0.000 1.035 341 L CA 1.249 56.222 54.840 0.221 0.000 0.806 341 L CB 1.216 43.401 42.059 0.210 0.000 1.214 341 L HN 0.942 nan 8.230 nan 0.000 0.426 342 G N 3.127 112.021 108.800 0.157 0.000 2.187 342 G HA2 -0.180 3.763 3.960 -0.028 0.000 0.261 342 G HA3 -0.180 3.763 3.960 -0.028 0.000 0.261 342 G C 1.023 175.953 174.900 0.051 0.000 1.000 342 G CA 0.605 45.783 45.100 0.129 0.000 0.718 342 G HN 1.979 nan 8.290 nan 0.000 0.519 343 G N -1.229 107.592 108.800 0.035 0.000 2.180 343 G HA2 -0.305 3.638 3.960 -0.028 0.000 0.263 343 G HA3 -0.305 3.638 3.960 -0.028 0.000 0.263 343 G C 0.642 175.492 174.900 -0.084 0.000 0.989 343 G CA 1.622 46.715 45.100 -0.012 0.000 0.692 343 G HN 0.876 nan 8.290 nan 0.000 0.526 344 E N -2.191 117.910 120.200 -0.165 0.000 2.489 344 E HA 0.200 4.533 4.350 -0.028 0.000 0.208 344 E C -0.443 175.878 176.600 -0.464 0.000 0.814 344 E CA -0.158 55.992 56.400 -0.417 0.000 1.348 344 E CB 0.680 29.921 29.700 -0.764 0.000 1.334 344 E HN 0.446 nan 8.360 nan 0.000 0.672 345 Y N 2.585 122.901 120.300 0.028 0.000 2.478 345 Y HA 0.310 4.842 4.550 -0.029 0.000 0.329 345 Y C -2.329 173.593 175.900 0.036 0.000 0.967 345 Y CA -3.152 54.965 58.100 0.029 0.000 1.255 345 Y CB 0.706 39.182 38.460 0.025 0.000 1.103 345 Y HN -0.042 nan 8.280 nan 0.000 0.497 346 P HA 0.241 nan 4.420 nan 0.000 0.275 346 P C -0.785 176.581 177.300 0.110 0.000 1.227 346 P CA -0.039 63.118 63.100 0.095 0.000 0.781 346 P CB 1.600 33.331 31.700 0.053 0.000 0.906 347 L N 1.646 122.926 121.223 0.096 0.000 2.381 347 L HA 0.450 4.774 4.340 -0.028 0.000 0.268 347 L C 0.674 177.576 176.870 0.053 0.000 0.997 347 L CA -0.899 53.995 54.840 0.090 0.000 0.818 347 L CB 2.187 44.332 42.059 0.142 0.000 1.310 347 L HN 0.272 nan 8.230 nan 0.000 0.416 348 E N 1.673 121.898 120.200 0.043 0.000 2.349 348 E HA 0.160 4.494 4.350 -0.028 0.000 0.265 348 E C -0.495 176.120 176.600 0.026 0.000 1.064 348 E CA -0.732 55.682 56.400 0.023 0.000 0.886 348 E CB 1.422 31.131 29.700 0.015 0.000 1.036 348 E HN 0.331 nan 8.360 nan 0.000 0.413 349 K N 0.569 120.973 120.400 0.007 0.000 2.550 349 K HA -0.133 4.171 4.320 -0.028 0.000 0.280 349 K C 0.769 177.393 176.600 0.039 0.000 0.987 349 K CA 1.227 57.524 56.287 0.017 0.000 1.048 349 K CB -0.044 32.451 32.500 -0.008 0.000 0.879 349 K HN 0.753 nan 8.250 nan 0.000 0.491 350 G N 2.929 111.796 108.800 0.111 0.000 2.234 350 G HA2 -0.232 3.711 3.960 -0.028 0.000 0.260 350 G HA3 -0.232 3.711 3.960 -0.028 0.000 0.260 350 G C -0.351 174.613 174.900 0.106 0.000 0.987 350 G CA 0.318 45.462 45.100 0.074 0.000 0.625 350 G HN 0.765 nan 8.290 nan 0.000 0.532 351 D N 1.327 121.795 120.400 0.113 0.000 2.450 351 D HA 0.365 4.988 4.640 -0.028 0.000 0.247 351 D C 0.689 177.066 176.300 0.128 0.000 1.162 351 D CA 0.328 54.383 54.000 0.093 0.000 0.879 351 D CB 0.886 41.735 40.800 0.082 0.000 1.163 351 D HN 0.629 nan 8.370 nan 0.000 0.472 352 E N 2.875 123.114 120.200 0.065 0.000 2.259 352 E HA 0.289 4.623 4.350 -0.028 0.000 0.281 352 E C -0.857 175.702 176.600 -0.068 0.000 1.027 352 E CA -0.523 55.899 56.400 0.037 0.000 0.838 352 E CB 0.611 30.308 29.700 -0.007 0.000 1.066 352 E HN 0.358 nan 8.360 nan 0.000 0.401 353 L N 4.485 125.646 121.223 -0.104 0.000 2.329 353 L HA 0.456 4.779 4.340 -0.028 0.000 0.279 353 L C -0.063 176.605 176.870 -0.336 0.000 1.014 353 L CA -0.888 53.800 54.840 -0.254 0.000 0.814 353 L CB 1.733 43.618 42.059 -0.290 0.000 1.257 353 L HN 0.551 nan 8.230 nan 0.000 0.424 354 M N 3.203 122.500 119.600 -0.504 0.000 2.167 354 M HA 0.334 4.797 4.480 -0.028 0.000 0.333 354 M C -0.813 175.188 176.300 -0.497 0.000 1.030 354 M CA -0.662 54.316 55.300 -0.536 0.000 0.963 354 M CB 2.093 34.225 32.600 -0.779 0.000 1.589 354 M HN 0.200 nan 8.290 nan 0.000 0.431 355 V N 5.267 124.814 119.914 -0.612 0.000 2.408 355 V HA 0.110 4.213 4.120 -0.028 0.000 0.267 355 V C -0.003 175.818 176.094 -0.455 0.000 1.047 355 V CA -0.517 61.381 62.300 -0.669 0.000 0.937 355 V CB 1.048 32.110 31.823 -1.269 0.000 0.999 355 V HN 0.586 nan 8.190 nan 0.000 0.472 356 L N 7.285 128.363 121.223 -0.242 0.000 2.358 356 L HA 0.404 4.727 4.340 -0.028 0.000 0.274 356 L C 1.020 177.784 176.870 -0.176 0.000 1.136 356 L CA 0.615 55.382 54.840 -0.122 0.000 0.970 356 L CB 0.042 42.100 42.059 -0.000 0.000 1.314 356 L HN 0.584 nan 8.230 nan 0.000 0.427 357 I N 4.244 124.673 120.570 -0.235 0.000 2.163 357 I HA -0.181 3.973 4.170 -0.028 0.000 0.243 357 I C -0.549 175.284 176.117 -0.473 0.000 1.085 357 I CA 1.104 62.180 61.300 -0.373 0.000 1.347 357 I CB -1.249 36.538 38.000 -0.355 0.000 1.044 357 I HN 0.487 nan 8.210 nan 0.000 0.408 358 P HA -0.179 nan 4.420 nan 0.000 0.218 358 P C 1.556 178.733 177.300 -0.204 0.000 1.149 358 P CA 1.259 64.192 63.100 -0.277 0.000 0.817 358 P CB 0.044 31.627 31.700 -0.194 0.000 0.785 359 Q N -0.552 119.171 119.800 -0.129 0.000 2.137 359 Q HA -0.080 4.243 4.340 -0.028 0.000 0.198 359 Q C 1.937 177.936 176.000 -0.003 0.000 0.960 359 Q CA 0.889 56.658 55.803 -0.055 0.000 0.847 359 Q CB -1.243 27.489 28.738 -0.010 0.000 0.915 359 Q HN 0.100 nan 8.270 nan 0.000 0.448 360 L N -0.139 121.074 121.223 -0.017 0.000 2.042 360 L HA -0.184 4.140 4.340 -0.028 0.000 0.210 360 L C 1.496 178.549 176.870 0.306 0.000 1.076 360 L CA 1.975 56.880 54.840 0.108 0.000 0.749 360 L CB -0.627 41.473 42.059 0.068 0.000 0.893 360 L HN 0.298 nan 8.230 nan 0.000 0.432 361 H N -0.051 119.051 119.070 0.054 0.000 2.563 361 H HA 0.116 4.656 4.556 -0.026 0.000 0.272 361 H C 1.267 176.388 175.328 -0.346 0.000 1.005 361 H CA 0.669 56.660 56.048 -0.094 0.000 1.171 361 H CB -0.137 29.511 29.762 -0.189 0.000 1.351 361 H HN 0.409 nan 8.280 nan 0.000 0.602 362 R N 0.253 120.749 120.500 -0.006 0.000 2.613 362 R HA 0.055 4.379 4.340 -0.028 0.000 0.361 362 R C -0.276 176.099 176.300 0.125 0.000 1.072 362 R CA -0.204 55.876 56.100 -0.034 0.000 1.089 362 R CB 0.727 30.980 30.300 -0.079 0.000 1.343 362 R HN 0.040 nan 8.270 nan 0.000 0.571 363 D N 1.511 122.085 120.400 0.290 0.000 2.342 363 D HA 0.007 4.630 4.640 -0.028 0.000 0.260 363 D C 0.482 176.951 176.300 0.282 0.000 1.278 363 D CA 0.366 54.523 54.000 0.261 0.000 0.910 363 D CB 0.946 41.899 40.800 0.255 0.000 1.079 363 D HN 0.018 nan 8.370 nan 0.000 0.496 364 K N 1.439 121.935 120.400 0.161 0.000 2.288 364 K HA -0.090 4.213 4.320 -0.028 0.000 0.201 364 K C 1.901 178.546 176.600 0.075 0.000 1.048 364 K CA 1.155 57.517 56.287 0.125 0.000 0.956 364 K CB 0.074 32.620 32.500 0.077 0.000 0.746 364 K HN 0.527 nan 8.250 nan 0.000 0.461 365 T N -0.487 114.099 114.554 0.054 0.000 2.962 365 T HA -0.046 4.287 4.350 -0.028 0.000 0.270 365 T C 1.763 176.436 174.700 -0.045 0.000 1.088 365 T CA 0.664 62.770 62.100 0.009 0.000 1.127 365 T CB -0.010 68.865 68.868 0.011 0.000 0.883 365 T HN -0.053 nan 8.240 nan 0.000 0.493 366 I N -1.088 119.442 120.570 -0.066 0.000 2.556 366 I HA 0.214 4.367 4.170 -0.028 0.000 0.251 366 I C 1.617 177.489 176.117 -0.410 0.000 1.105 366 I CA 0.542 61.658 61.300 -0.307 0.000 1.436 366 I CB -0.916 36.795 38.000 -0.481 0.000 1.139 366 I HN 0.352 nan 8.210 nan 0.000 0.438 367 W N 1.476 122.744 121.300 -0.054 0.000 3.211 367 W HA 0.445 5.102 4.660 -0.005 0.000 0.292 367 W C 1.382 177.853 176.519 -0.080 0.000 1.268 367 W CA 0.826 58.117 57.345 -0.091 0.000 1.702 367 W CB -0.088 29.316 29.460 -0.093 0.000 1.092 367 W HN 0.246 nan 8.180 nan 0.000 0.643 368 G N 1.177 110.034 108.800 0.095 0.000 2.725 368 G HA2 -0.309 3.634 3.960 -0.028 0.000 0.220 368 G HA3 -0.309 3.634 3.960 -0.028 0.000 0.220 368 G C 0.101 175.047 174.900 0.075 0.000 1.357 368 G CA 0.053 45.186 45.100 0.056 0.000 0.866 368 G HN 0.068 nan 8.290 nan 0.000 0.548 369 D N 0.463 120.890 120.400 0.045 0.000 2.289 369 D HA 0.091 4.714 4.640 -0.028 0.000 0.207 369 D C 1.693 178.012 176.300 0.033 0.000 0.966 369 D CA 1.432 55.455 54.000 0.038 0.000 0.868 369 D CB -0.071 40.744 40.800 0.026 0.000 0.943 369 D HN 0.601 nan 8.370 nan 0.000 0.514 370 D N 0.452 120.869 120.400 0.029 0.000 2.676 370 D HA -0.062 4.561 4.640 -0.028 0.000 0.239 370 D C 1.747 178.041 176.300 -0.010 0.000 1.213 370 D CA -0.105 53.903 54.000 0.013 0.000 0.835 370 D CB -0.465 40.341 40.800 0.009 0.000 1.009 370 D HN 0.118 nan 8.370 nan 0.000 0.479 371 V N -1.728 118.181 119.914 -0.007 0.000 2.453 371 V HA -0.251 3.852 4.120 -0.028 0.000 0.252 371 V C 1.670 177.687 176.094 -0.128 0.000 1.068 371 V CA 1.422 63.677 62.300 -0.076 0.000 1.070 371 V CB -0.530 31.264 31.823 -0.049 0.000 0.664 371 V HN 0.116 nan 8.190 nan 0.000 0.461 372 E N 0.309 120.470 120.200 -0.065 0.000 2.435 372 E HA 0.072 4.406 4.350 -0.028 0.000 0.195 372 E C 0.731 177.328 176.600 -0.004 0.000 1.029 372 E CA 0.100 56.475 56.400 -0.042 0.000 0.865 372 E CB -0.060 29.648 29.700 0.013 0.000 0.833 372 E HN 0.743 nan 8.360 nan 0.000 0.510 373 E N 0.654 120.844 120.200 -0.016 0.000 2.331 373 E HA 0.090 4.423 4.350 -0.028 0.000 0.272 373 E C -0.527 176.053 176.600 -0.034 0.000 1.036 373 E CA -0.455 55.956 56.400 0.017 0.000 0.864 373 E CB 0.792 30.499 29.700 0.013 0.000 1.035 373 E HN -0.041 nan 8.360 nan 0.000 0.408 374 F N 3.676 123.535 119.950 -0.153 0.000 2.434 374 F HA 0.165 4.678 4.527 -0.024 0.000 0.358 374 F C 0.075 175.794 175.800 -0.135 0.000 1.136 374 F CA -0.163 57.666 58.000 -0.284 0.000 1.157 374 F CB 0.209 38.984 39.000 -0.374 0.000 1.167 374 F HN 0.158 nan 8.300 nan 0.000 0.539 375 R N 7.380 127.504 120.500 -0.626 0.000 2.607 375 R HA 0.192 4.516 4.340 -0.028 0.000 0.278 375 R C -2.250 173.791 176.300 -0.431 0.000 1.637 375 R CA -1.483 54.377 56.100 -0.401 0.000 1.325 375 R CB 1.139 31.331 30.300 -0.180 0.000 1.211 375 R HN 0.362 nan 8.270 nan 0.000 0.565 376 P HA -0.170 nan 4.420 nan 0.000 0.218 376 P C 0.447 177.696 177.300 -0.084 0.000 1.146 376 P CA 1.175 64.048 63.100 -0.379 0.000 0.813 376 P CB 0.450 31.844 31.700 -0.509 0.000 0.778 377 E N -0.731 119.455 120.200 -0.025 0.000 2.265 377 E HA -0.126 4.207 4.350 -0.028 0.000 0.196 377 E C 1.852 178.437 176.600 -0.025 0.000 0.996 377 E CA 0.615 57.038 56.400 0.040 0.000 0.832 377 E CB -0.671 29.061 29.700 0.052 0.000 0.756 377 E HN 0.254 nan 8.360 nan 0.000 0.491 378 R N -0.554 119.891 120.500 -0.093 0.000 2.185 378 R HA -0.149 4.174 4.340 -0.028 0.000 0.247 378 R C 0.761 176.807 176.300 -0.423 0.000 1.159 378 R CA 1.124 57.081 56.100 -0.238 0.000 0.988 378 R CB -0.257 29.846 30.300 -0.330 0.000 0.871 378 R HN 0.239 nan 8.270 nan 0.000 0.458 379 F N -0.504 119.384 119.950 -0.103 0.000 2.639 379 F HA 0.135 4.648 4.527 -0.022 0.000 0.302 379 F C 1.724 177.490 175.800 -0.056 0.000 1.097 379 F CA -0.367 57.567 58.000 -0.109 0.000 1.294 379 F CB 0.361 39.256 39.000 -0.175 0.000 1.027 379 F HN -0.143 nan 8.300 nan 0.000 0.550 380 E N 1.432 121.674 120.200 0.069 0.000 2.108 380 E HA -0.267 4.066 4.350 -0.028 0.000 0.203 380 E C 0.662 177.289 176.600 0.046 0.000 1.022 380 E CA 1.328 57.767 56.400 0.064 0.000 0.823 380 E CB -0.133 29.590 29.700 0.037 0.000 0.744 380 E HN 0.161 nan 8.360 nan 0.000 0.456 381 N N -0.875 117.830 118.700 0.007 0.000 2.696 381 N HA 0.201 4.924 4.740 -0.028 0.000 0.246 381 N C -2.441 173.067 175.510 -0.003 0.000 1.057 381 N CA -2.136 50.918 53.050 0.006 0.000 0.867 381 N CB 1.319 39.797 38.487 -0.015 0.000 1.141 381 N HN -0.166 nan 8.380 nan 0.000 0.517 382 P HA -0.043 nan 4.420 nan 0.000 0.223 382 P C 0.685 178.006 177.300 0.035 0.000 1.144 382 P CA 0.950 64.106 63.100 0.093 0.000 0.783 382 P CB 0.399 32.209 31.700 0.184 0.000 0.771 383 S N -0.463 115.247 115.700 0.017 0.000 2.461 383 S HA 0.007 4.461 4.470 -0.028 0.000 0.228 383 S C 1.966 176.540 174.600 -0.044 0.000 1.005 383 S CA 0.876 59.075 58.200 -0.000 0.000 0.942 383 S CB -0.682 62.522 63.200 0.007 0.000 0.776 383 S HN 0.179 nan 8.310 nan 0.000 0.514 384 A N 1.431 124.207 122.820 -0.074 0.000 2.121 384 A HA 0.092 4.395 4.320 -0.028 0.000 0.218 384 A C 0.743 178.216 177.584 -0.186 0.000 1.154 384 A CA 0.471 52.438 52.037 -0.117 0.000 0.679 384 A CB -0.439 18.488 19.000 -0.122 0.000 0.795 384 A HN 0.344 nan 8.150 nan 0.000 0.458 385 I N 1.437 121.882 120.570 -0.208 0.000 2.581 385 I HA 0.143 4.297 4.170 -0.028 0.000 0.285 385 I C -2.248 173.752 176.117 -0.195 0.000 1.129 385 I CA -2.810 58.309 61.300 -0.301 0.000 1.397 385 I CB -0.658 37.192 38.000 -0.250 0.000 1.399 385 I HN 0.007 nan 8.210 nan 0.000 0.537 386 P HA -0.028 nan 4.420 nan 0.000 0.267 386 P C 0.022 177.273 177.300 -0.081 0.000 1.201 386 P CA -0.149 62.863 63.100 -0.146 0.000 0.775 386 P CB 0.471 32.069 31.700 -0.169 0.000 0.854 387 Q N 1.507 121.261 119.800 -0.075 0.000 2.330 387 Q HA -0.057 4.266 4.340 -0.028 0.000 0.279 387 Q C 0.020 175.988 176.000 -0.053 0.000 1.024 387 Q CA 0.243 55.958 55.803 -0.148 0.000 0.900 387 Q CB -0.215 28.378 28.738 -0.242 0.000 1.221 387 Q HN 0.551 nan 8.270 nan 0.000 0.396 388 H N 0.347 119.497 119.070 0.133 0.000 3.211 388 H HA -0.282 4.263 4.556 -0.019 0.000 0.240 388 H C 0.629 176.078 175.328 0.202 0.000 1.148 388 H CA 0.433 56.578 56.048 0.162 0.000 1.160 388 H CB -1.347 28.485 29.762 0.117 0.000 1.232 388 H HN 0.657 nan 8.280 nan 0.000 0.321 389 A N 0.100 123.091 122.820 0.284 0.000 2.072 389 A HA 0.207 4.510 4.320 -0.028 0.000 0.216 389 A C 0.500 178.482 177.584 0.665 0.000 1.156 389 A CA 0.853 53.089 52.037 0.331 0.000 0.701 389 A CB 0.307 19.315 19.000 0.013 0.000 0.816 389 A HN 0.285 nan 8.150 nan 0.000 0.458 390 F N 0.348 120.557 119.950 0.432 0.000 2.610 390 F HA 0.504 5.014 4.527 -0.028 0.000 0.355 390 F C -0.299 175.788 175.800 0.478 0.000 1.140 390 F CA -0.952 57.329 58.000 0.469 0.000 1.037 390 F CB 1.258 40.520 39.000 0.437 0.000 1.287 390 F HN -0.100 nan 8.300 nan 0.000 0.457 391 K N 7.289 127.868 120.400 0.299 0.000 3.309 391 K HA 0.209 4.512 4.320 -0.028 0.000 0.187 391 K C -2.198 174.397 176.600 -0.008 0.000 1.085 391 K CA -1.205 55.169 56.287 0.145 0.000 0.867 391 K CB 0.880 33.581 32.500 0.335 0.000 0.846 391 K HN 0.311 nan 8.250 nan 0.000 0.522 392 P HA -0.097 nan 4.420 nan 0.000 0.226 392 P C 0.308 177.304 177.300 -0.507 0.000 1.153 392 P CA 0.888 63.736 63.100 -0.420 0.000 0.777 392 P CB 0.071 31.350 31.700 -0.702 0.000 0.794 393 F N -0.182 119.723 119.950 -0.076 0.000 2.684 393 F HA 0.448 4.957 4.527 -0.031 0.000 0.298 393 F C 1.759 177.478 175.800 -0.136 0.000 1.120 393 F CA 0.355 58.321 58.000 -0.057 0.000 1.332 393 F CB -0.219 38.764 39.000 -0.028 0.000 0.986 393 F HN 0.037 nan 8.300 nan 0.000 0.524 394 G N 1.212 109.927 108.800 -0.141 0.000 2.593 394 G HA2 -0.281 3.662 3.960 -0.028 0.000 0.237 394 G HA3 -0.281 3.662 3.960 -0.028 0.000 0.237 394 G C -0.697 173.906 174.900 -0.494 0.000 1.312 394 G CA -0.386 44.284 45.100 -0.716 0.000 0.896 394 G HN 0.422 nan 8.290 nan 0.000 0.574 395 N N 0.521 118.874 118.700 -0.579 0.000 2.249 395 N HA 0.523 5.246 4.740 -0.028 0.000 0.296 395 N C 0.877 176.329 175.510 -0.096 0.000 1.051 395 N CA 1.005 53.922 53.050 -0.222 0.000 0.815 395 N CB 1.570 39.958 38.487 -0.166 0.000 1.487 395 N HN 2.308 nan 8.380 nan 0.000 0.475 396 G N 2.876 111.690 108.800 0.023 0.000 2.596 396 G HA2 -0.408 3.536 3.960 -0.028 0.000 0.295 396 G HA3 -0.408 3.536 3.960 -0.028 0.000 0.295 396 G C 0.729 175.661 174.900 0.054 0.000 1.240 396 G CA 0.907 46.037 45.100 0.051 0.000 0.985 396 G HN 0.784 nan 8.290 nan 0.000 0.555 397 Q N -0.180 119.641 119.800 0.035 0.000 2.291 397 Q HA 0.060 4.383 4.340 -0.028 0.000 0.205 397 Q C 1.892 177.947 176.000 0.091 0.000 0.970 397 Q CA 1.451 57.297 55.803 0.073 0.000 0.876 397 Q CB 0.025 28.785 28.738 0.038 0.000 0.935 397 Q HN 0.485 nan 8.270 nan 0.000 0.455 398 R N 0.768 121.237 120.500 -0.050 0.000 2.426 398 R HA 0.394 4.717 4.340 -0.028 0.000 0.263 398 R C 0.146 176.434 176.300 -0.019 0.000 0.961 398 R CA 0.415 56.482 56.100 -0.056 0.000 1.086 398 R CB 0.037 30.193 30.300 -0.241 0.000 1.186 398 R HN 0.298 nan 8.270 nan 0.000 0.537 399 A N 0.621 123.447 122.820 0.011 0.000 2.346 399 A HA 0.074 4.377 4.320 -0.028 0.000 0.252 399 A C 0.344 177.970 177.584 0.070 0.000 1.089 399 A CA -0.431 51.608 52.037 0.002 0.000 0.797 399 A CB 0.365 19.387 19.000 0.036 0.000 1.047 399 A HN 0.469 nan 8.150 nan 0.000 0.494 400 C N 2.100 121.459 119.300 0.098 0.000 2.517 400 C HA 0.017 4.461 4.460 -0.028 0.000 0.403 400 C C 1.770 176.748 174.990 -0.019 0.000 1.467 400 C CA 0.401 59.476 59.018 0.094 0.000 1.542 400 C CB -2.074 25.829 27.740 0.272 0.000 2.482 400 C HN 0.760 nan 8.230 nan 0.000 0.610 401 I N 4.664 125.174 120.570 -0.100 0.000 2.546 401 I HA 0.046 4.199 4.170 -0.028 0.000 0.255 401 I C 2.083 177.914 176.117 -0.477 0.000 1.163 401 I CA 1.629 62.755 61.300 -0.291 0.000 1.457 401 I CB -0.109 37.636 38.000 -0.424 0.000 1.092 401 I HN 0.926 nan 8.210 nan 0.000 0.434 402 G N -0.120 108.440 108.800 -0.399 0.000 3.026 402 G HA2 -0.146 3.797 3.960 -0.028 0.000 0.208 402 G HA3 -0.146 3.797 3.960 -0.028 0.000 0.208 402 G C 1.270 176.180 174.900 0.015 0.000 1.169 402 G CA -0.001 44.975 45.100 -0.208 0.000 0.788 402 G HN 0.461 nan 8.290 nan 0.000 0.533 403 Q N -0.205 119.499 119.800 -0.160 0.000 2.061 403 Q HA -0.221 4.102 4.340 -0.028 0.000 0.204 403 Q C 2.431 178.291 176.000 -0.233 0.000 0.984 403 Q CA 1.741 57.237 55.803 -0.511 0.000 0.846 403 Q CB -0.018 28.213 28.738 -0.845 0.000 0.902 403 Q HN 0.398 nan 8.270 nan 0.000 0.421 404 Q N -0.235 119.543 119.800 -0.037 0.000 2.084 404 Q HA -0.129 4.195 4.340 -0.028 0.000 0.202 404 Q C 1.637 177.761 176.000 0.207 0.000 0.978 404 Q CA 1.588 57.444 55.803 0.087 0.000 0.844 404 Q CB -0.486 28.324 28.738 0.119 0.000 0.898 404 Q HN 0.436 nan 8.270 nan 0.000 0.426 405 F N 0.747 120.780 119.950 0.139 0.000 2.069 405 F HA -0.234 4.276 4.527 -0.028 0.000 0.298 405 F C 2.031 177.934 175.800 0.171 0.000 1.113 405 F CA 1.543 59.641 58.000 0.163 0.000 1.214 405 F CB -0.670 38.413 39.000 0.139 0.000 0.978 405 F HN 0.072 nan 8.300 nan 0.000 0.474 406 A N 0.457 123.550 122.820 0.455 0.000 1.883 406 A HA -0.174 4.130 4.320 -0.028 0.000 0.217 406 A C 2.303 180.041 177.584 0.256 0.000 1.186 406 A CA 2.087 54.346 52.037 0.369 0.000 0.624 406 A CB -1.210 18.024 19.000 0.390 0.000 0.822 406 A HN 0.512 nan 8.150 nan 0.000 0.444 407 L N -2.210 119.139 121.223 0.211 0.000 2.179 407 L HA -0.075 4.248 4.340 -0.028 0.000 0.208 407 L C 2.560 179.511 176.870 0.135 0.000 1.096 407 L CA 1.323 56.269 54.840 0.177 0.000 0.779 407 L CB -0.599 41.551 42.059 0.151 0.000 0.922 407 L HN 0.604 nan 8.230 nan 0.000 0.443 408 H N 0.515 119.618 119.070 0.056 0.000 2.321 408 H HA -0.245 4.294 4.556 -0.028 0.000 0.300 408 H C 2.170 177.504 175.328 0.011 0.000 1.087 408 H CA 2.228 58.295 56.048 0.033 0.000 1.319 408 H CB 0.210 29.997 29.762 0.041 0.000 1.379 408 H HN 0.327 nan 8.280 nan 0.000 0.501 409 E N 0.369 120.564 120.200 -0.009 0.000 2.023 409 E HA -0.175 4.158 4.350 -0.028 0.000 0.196 409 E C 2.317 178.911 176.600 -0.009 0.000 1.003 409 E CA 1.736 58.104 56.400 -0.054 0.000 0.809 409 E CB -0.726 28.957 29.700 -0.027 0.000 0.755 409 E HN 0.504 nan 8.360 nan 0.000 0.449 410 A N -0.253 122.604 122.820 0.062 0.000 1.940 410 A HA -0.174 4.129 4.320 -0.028 0.000 0.219 410 A C 2.467 180.082 177.584 0.053 0.000 1.176 410 A CA 2.174 54.263 52.037 0.086 0.000 0.631 410 A CB -1.082 18.003 19.000 0.140 0.000 0.814 410 A HN 0.432 nan 8.150 nan 0.000 0.446 411 T N -0.031 114.532 114.554 0.015 0.000 2.732 411 T HA -0.088 4.246 4.350 -0.028 0.000 0.261 411 T C 1.872 176.549 174.700 -0.038 0.000 1.040 411 T CA 1.329 63.425 62.100 -0.005 0.000 1.145 411 T CB -0.444 68.408 68.868 -0.026 0.000 0.866 411 T HN 0.374 nan 8.240 nan 0.000 0.427 412 L N 1.567 122.711 121.223 -0.132 0.000 2.021 412 L HA -0.114 4.209 4.340 -0.028 0.000 0.215 412 L C 2.322 179.178 176.870 -0.022 0.000 1.074 412 L CA 1.796 56.569 54.840 -0.111 0.000 0.760 412 L CB -0.758 41.178 42.059 -0.206 0.000 0.889 412 L HN 0.090 nan 8.230 nan 0.000 0.433 413 V N -0.908 118.999 119.914 -0.011 0.000 2.407 413 V HA -0.181 3.923 4.120 -0.028 0.000 0.245 413 V C 2.396 178.531 176.094 0.069 0.000 1.041 413 V CA 1.400 63.709 62.300 0.015 0.000 1.040 413 V CB -0.483 31.346 31.823 0.010 0.000 0.671 413 V HN 0.493 nan 8.190 nan 0.000 0.455 414 L N 1.434 122.705 121.223 0.081 0.000 2.056 414 L HA 0.035 4.358 4.340 -0.028 0.000 0.207 414 L C 2.355 179.314 176.870 0.150 0.000 1.078 414 L CA 2.361 57.272 54.840 0.117 0.000 0.749 414 L CB -1.341 40.782 42.059 0.107 0.000 0.901 414 L HN 0.270 nan 8.230 nan 0.000 0.433 415 G N -0.690 108.179 108.800 0.115 0.000 2.446 415 G HA2 -0.319 3.624 3.960 -0.028 0.000 0.217 415 G HA3 -0.319 3.624 3.960 -0.028 0.000 0.217 415 G C 1.572 176.564 174.900 0.153 0.000 1.168 415 G CA 1.163 46.335 45.100 0.121 0.000 0.771 415 G HN 0.406 nan 8.290 nan 0.000 0.551 416 M N -0.283 119.412 119.600 0.158 0.000 2.108 416 M HA -0.040 4.424 4.480 -0.028 0.000 0.261 416 M C 2.758 179.291 176.300 0.389 0.000 1.066 416 M CA 1.535 56.986 55.300 0.251 0.000 1.107 416 M CB -0.356 32.353 32.600 0.181 0.000 1.356 416 M HN 0.218 nan 8.290 nan 0.000 0.406 417 M N -0.077 119.753 119.600 0.384 0.000 2.080 417 M HA -0.226 4.237 4.480 -0.028 0.000 0.260 417 M C 2.044 178.795 176.300 0.751 0.000 1.068 417 M CA 1.682 57.379 55.300 0.662 0.000 1.109 417 M CB -0.454 32.492 32.600 0.576 0.000 1.342 417 M HN 0.256 nan 8.290 nan 0.000 0.405 418 L N -0.449 121.073 121.223 0.499 0.000 2.156 418 L HA -0.174 4.149 4.340 -0.028 0.000 0.208 418 L C 2.521 179.537 176.870 0.243 0.000 1.095 418 L CA 1.039 56.134 54.840 0.425 0.000 0.770 418 L CB -0.567 41.668 42.059 0.293 0.000 0.914 418 L HN 0.295 nan 8.230 nan 0.000 0.439 419 K N -0.732 119.750 120.400 0.136 0.000 2.057 419 K HA -0.159 4.144 4.320 -0.028 0.000 0.206 419 K C 1.980 178.439 176.600 -0.235 0.000 1.050 419 K CA 1.186 57.416 56.287 -0.095 0.000 0.935 419 K CB 0.047 32.407 32.500 -0.234 0.000 0.715 419 K HN 0.402 nan 8.250 nan 0.000 0.439 420 H N -1.691 117.349 119.070 -0.051 0.000 2.562 420 H HA 0.130 4.669 4.556 -0.028 0.000 0.267 420 H C -0.294 174.586 175.328 -0.746 0.000 0.959 420 H CA 0.476 56.266 56.048 -0.431 0.000 1.204 420 H CB 0.444 29.843 29.762 -0.604 0.000 1.430 420 H HN 0.006 nan 8.280 nan 0.000 0.545 421 F N 0.346 120.300 119.950 0.007 0.000 2.613 421 F HA 0.266 4.777 4.527 -0.028 0.000 0.310 421 F C -0.158 175.413 175.800 -0.382 0.000 1.085 421 F CA -1.144 56.695 58.000 -0.269 0.000 0.945 421 F CB 1.816 40.464 39.000 -0.587 0.000 1.298 421 F HN -0.225 nan 8.300 nan 0.000 0.455 422 D N 1.414 121.716 120.400 -0.163 0.000 2.175 422 D HA 0.385 5.008 4.640 -0.028 0.000 0.248 422 D C -1.084 175.004 176.300 -0.353 0.000 1.047 422 D CA -0.001 53.912 54.000 -0.144 0.000 0.883 422 D CB 1.774 42.563 40.800 -0.019 0.000 1.180 422 D HN 0.141 nan 8.370 nan 0.000 0.438 423 F N 0.783 120.796 119.950 0.106 0.000 2.443 423 F HA 0.259 4.769 4.527 -0.027 0.000 0.335 423 F C 0.808 176.631 175.800 0.039 0.000 1.104 423 F CA -0.768 57.258 58.000 0.044 0.000 1.013 423 F CB 1.726 40.754 39.000 0.048 0.000 1.136 423 F HN 0.123 nan 8.300 nan 0.000 0.470 424 E N 1.727 122.036 120.200 0.182 0.000 2.199 424 E HA 0.135 4.469 4.350 -0.028 0.000 0.265 424 E C -1.512 175.202 176.600 0.191 0.000 0.882 424 E CA -0.721 55.767 56.400 0.148 0.000 0.759 424 E CB 1.359 31.114 29.700 0.091 0.000 1.148 424 E HN 0.569 nan 8.360 nan 0.000 0.412 425 D N 3.325 123.822 120.400 0.161 0.000 2.558 425 D HA 0.024 4.647 4.640 -0.028 0.000 0.221 425 D C 0.925 177.275 176.300 0.083 0.000 1.143 425 D CA -0.014 54.071 54.000 0.142 0.000 1.010 425 D CB -0.149 40.723 40.800 0.121 0.000 1.068 425 D HN 0.626 nan 8.370 nan 0.000 0.511 426 H N -0.507 118.574 119.070 0.018 0.000 2.491 426 H HA -0.057 4.482 4.556 -0.028 0.000 0.290 426 H C 1.441 176.771 175.328 0.003 0.000 1.050 426 H CA 1.474 57.522 56.048 0.001 0.000 1.309 426 H CB -0.062 29.685 29.762 -0.024 0.000 1.392 426 H HN 0.218 nan 8.280 nan 0.000 0.554 427 T N -2.808 111.431 114.554 -0.525 0.000 3.105 427 T HA 0.025 4.359 4.350 -0.028 0.000 0.253 427 T C 0.727 175.365 174.700 -0.104 0.000 1.047 427 T CA 0.016 61.927 62.100 -0.314 0.000 0.944 427 T CB -0.487 68.144 68.868 -0.394 0.000 1.016 427 T HN 0.459 nan 8.240 nan 0.000 0.544 428 N N 1.516 120.189 118.700 -0.045 0.000 2.686 428 N HA -0.243 4.481 4.740 -0.028 0.000 0.261 428 N C -0.491 175.043 175.510 0.039 0.000 1.001 428 N CA 0.173 53.227 53.050 0.008 0.000 0.764 428 N CB -2.267 36.214 38.487 -0.010 0.000 0.898 428 N HN 0.806 nan 8.380 nan 0.000 0.544 429 Y N 0.605 120.894 120.300 -0.019 0.000 2.810 429 Y HA 0.073 4.607 4.550 -0.028 0.000 0.332 429 Y C 0.712 176.627 175.900 0.025 0.000 1.243 429 Y CA 0.357 58.467 58.100 0.017 0.000 1.537 429 Y CB 0.450 39.006 38.460 0.159 0.000 1.265 429 Y HN 0.285 nan 8.280 nan 0.000 0.572 430 E N 6.786 126.536 120.200 -0.749 0.000 2.146 430 E HA 0.185 4.519 4.350 -0.028 0.000 0.282 430 E C -1.215 174.678 176.600 -1.178 0.000 0.989 430 E CA -1.120 54.873 56.400 -0.679 0.000 0.799 430 E CB 0.800 30.282 29.700 -0.364 0.000 1.088 430 E HN 0.735 nan 8.360 nan 0.000 0.397 431 L N 4.971 125.709 121.223 -0.808 0.000 2.559 431 L HA 0.040 4.363 4.340 -0.028 0.000 0.274 431 L C -0.660 175.895 176.870 -0.525 0.000 1.205 431 L CA 0.958 55.340 54.840 -0.764 0.000 0.907 431 L CB 0.428 42.098 42.059 -0.648 0.000 1.153 431 L HN 0.414 nan 8.230 nan 0.000 0.490 432 D N 5.404 125.567 120.400 -0.396 0.000 2.479 432 D HA 0.292 4.916 4.640 -0.028 0.000 0.246 432 D C -0.971 175.199 176.300 -0.216 0.000 1.336 432 D CA -0.195 53.655 54.000 -0.251 0.000 0.967 432 D CB 0.563 41.263 40.800 -0.168 0.000 1.275 432 D HN 0.453 nan 8.370 nan 0.000 0.577 433 I N 3.359 123.770 120.570 -0.265 0.000 2.297 433 I HA 0.218 4.372 4.170 -0.028 0.000 0.291 433 I C 0.741 176.762 176.117 -0.160 0.000 1.033 433 I CA -0.597 60.551 61.300 -0.254 0.000 1.253 433 I CB 0.951 38.704 38.000 -0.412 0.000 1.396 433 I HN 0.086 nan 8.210 nan 0.000 0.476 434 K N 6.707 127.036 120.400 -0.118 0.000 2.249 434 K HA 0.296 4.600 4.320 -0.028 0.000 0.280 434 K C -0.512 176.061 176.600 -0.045 0.000 1.033 434 K CA -0.336 55.906 56.287 -0.074 0.000 0.946 434 K CB 0.769 33.231 32.500 -0.064 0.000 1.005 434 K HN 0.528 nan 8.250 nan 0.000 0.469 435 E N 2.719 122.902 120.200 -0.028 0.000 2.176 435 E HA 0.154 4.487 4.350 -0.028 0.000 0.267 435 E C -0.282 176.324 176.600 0.010 0.000 0.893 435 E CA -0.492 55.907 56.400 -0.002 0.000 0.761 435 E CB 1.972 31.670 29.700 -0.005 0.000 1.133 435 E HN 0.829 nan 8.360 nan 0.000 0.409 436 T N -0.643 113.929 114.554 0.030 0.000 2.101 436 T HA 0.115 4.449 4.350 -0.028 0.000 0.186 436 T C 0.966 175.708 174.700 0.070 0.000 0.743 436 T CA -0.576 61.551 62.100 0.045 0.000 1.232 436 T CB -0.225 68.671 68.868 0.047 0.000 2.686 436 T HN 0.249 nan 8.240 nan 0.000 0.449 437 L N 2.486 123.768 121.223 0.099 0.000 2.275 437 L HA 0.277 4.601 4.340 -0.028 0.000 0.215 437 L C 0.903 177.841 176.870 0.113 0.000 1.119 437 L CA 1.761 56.678 54.840 0.128 0.000 0.790 437 L CB -0.997 41.172 42.059 0.184 0.000 0.919 437 L HN 1.019 nan 8.230 nan 0.000 0.443 438 T N -3.351 111.255 114.554 0.087 0.000 2.858 438 T HA 0.558 4.892 4.350 -0.028 0.000 0.285 438 T C -0.428 174.321 174.700 0.082 0.000 1.052 438 T CA -0.897 61.253 62.100 0.083 0.000 1.009 438 T CB 1.246 70.147 68.868 0.056 0.000 1.241 438 T HN -0.016 nan 8.240 nan 0.000 0.542 439 L N 1.216 122.516 121.223 0.128 0.000 2.329 439 L HA 0.705 5.029 4.340 -0.028 0.000 0.279 439 L C -0.264 176.726 176.870 0.200 0.000 1.014 439 L CA -0.963 53.983 54.840 0.177 0.000 0.814 439 L CB 1.647 43.865 42.059 0.265 0.000 1.257 439 L HN 0.887 nan 8.230 nan 0.000 0.424 440 K N 2.394 122.799 120.400 0.009 0.000 2.527 440 K HA 0.585 4.889 4.320 -0.028 0.000 0.260 440 K C -2.970 173.345 176.600 -0.476 0.000 0.937 440 K CA -1.901 54.209 56.287 -0.294 0.000 0.826 440 K CB 2.409 34.793 32.500 -0.193 0.000 1.359 440 K HN 0.084 nan 8.250 nan 0.000 0.434 441 P HA 0.059 nan 4.420 nan 0.000 0.266 441 P C -0.898 176.255 177.300 -0.245 0.000 1.586 441 P CA -0.015 62.740 63.100 -0.576 0.000 1.088 441 P CB 0.592 31.764 31.700 -0.879 0.000 1.584 442 E N 2.945 123.071 120.200 -0.123 0.000 2.480 442 E HA 0.194 4.528 4.350 -0.028 0.000 0.258 442 E C 1.140 177.765 176.600 0.041 0.000 0.984 442 E CA 0.527 56.897 56.400 -0.049 0.000 0.930 442 E CB -0.410 29.265 29.700 -0.041 0.000 0.936 442 E HN 0.703 nan 8.360 nan 0.000 0.466 443 G N 4.141 112.931 108.800 -0.016 0.000 2.155 443 G HA2 -0.322 3.621 3.960 -0.028 0.000 0.257 443 G HA3 -0.322 3.621 3.960 -0.028 0.000 0.257 443 G C -0.082 174.727 174.900 -0.152 0.000 0.983 443 G CA 0.155 45.251 45.100 -0.006 0.000 0.676 443 G HN 0.564 nan 8.290 nan 0.000 0.528 444 F N 2.001 121.563 119.950 -0.647 0.000 2.541 444 F HA 0.491 5.002 4.527 -0.027 0.000 0.378 444 F C 0.568 176.035 175.800 -0.555 0.000 1.068 444 F CA -0.808 56.478 58.000 -1.190 0.000 1.199 444 F CB 0.714 39.093 39.000 -1.034 0.000 1.091 444 F HN 0.594 nan 8.300 nan 0.000 0.555 445 V N 6.134 125.647 119.914 -0.669 0.000 2.876 445 V HA 0.901 5.005 4.120 -0.028 0.000 0.312 445 V C -0.815 174.992 176.094 -0.478 0.000 1.085 445 V CA -0.562 61.434 62.300 -0.506 0.000 0.945 445 V CB 0.975 32.625 31.823 -0.288 0.000 1.017 445 V HN 0.919 nan 8.190 nan 0.000 0.428 446 V N 0.406 120.118 119.914 -0.336 0.000 3.160 446 V HA 0.729 4.832 4.120 -0.028 0.000 0.310 446 V C -0.725 175.295 176.094 -0.124 0.000 1.181 446 V CA -1.080 61.166 62.300 -0.091 0.000 1.047 446 V CB 2.155 33.854 31.823 -0.205 0.000 1.068 446 V HN 0.993 nan 8.190 nan 0.000 0.441 447 K N 1.150 121.482 120.400 -0.114 0.000 2.159 447 K HA 0.835 5.139 4.320 -0.028 0.000 0.266 447 K C -0.589 175.882 176.600 -0.215 0.000 0.975 447 K CA -0.293 55.835 56.287 -0.264 0.000 0.865 447 K CB 2.038 34.369 32.500 -0.282 0.000 1.087 447 K HN 1.123 nan 8.250 nan 0.000 0.446 448 A N 3.802 126.407 122.820 -0.357 0.000 2.285 448 A HA 0.258 4.562 4.320 -0.028 0.000 0.310 448 A C -0.717 176.768 177.584 -0.164 0.000 1.266 448 A CA -0.922 50.839 52.037 -0.459 0.000 0.832 448 A CB 0.386 18.852 19.000 -0.889 0.000 1.163 448 A HN 0.660 nan 8.150 nan 0.000 0.499 449 K N 2.302 122.654 120.400 -0.080 0.000 2.248 449 K HA 0.363 4.666 4.320 -0.028 0.000 0.281 449 K C -0.001 176.669 176.600 0.117 0.000 1.054 449 K CA -0.228 56.073 56.287 0.023 0.000 0.903 449 K CB 1.349 33.837 32.500 -0.020 0.000 1.077 449 K HN 0.421 nan 8.250 nan 0.000 0.474 450 S N 2.383 118.178 115.700 0.159 0.000 2.549 450 S HA 0.007 4.461 4.470 -0.028 0.000 0.286 450 S C 0.748 175.287 174.600 -0.101 0.000 1.314 450 S CA -0.241 57.932 58.200 -0.045 0.000 1.062 450 S CB 0.389 63.559 63.200 -0.051 0.000 0.865 450 S HN 0.610 nan 8.310 nan 0.000 0.498 451 K N 2.516 122.806 120.400 -0.184 0.000 2.525 451 K HA 0.067 4.371 4.320 -0.028 0.000 0.192 451 K C -0.003 176.535 176.600 -0.105 0.000 1.029 451 K CA 0.034 56.248 56.287 -0.122 0.000 1.029 451 K CB -0.032 32.389 32.500 -0.132 0.000 0.814 451 K HN 0.598 nan 8.250 nan 0.000 0.503 452 K N 0.570 120.900 120.400 -0.116 0.000 3.096 452 K HA -0.189 4.115 4.320 -0.028 0.000 0.266 452 K C -0.539 176.030 176.600 -0.052 0.000 1.043 452 K CA 0.810 57.054 56.287 -0.072 0.000 0.758 452 K CB -2.253 30.218 32.500 -0.047 0.000 1.260 452 K HN 0.297 nan 8.250 nan 0.000 0.481 453 I N 2.569 123.112 120.570 -0.045 0.000 2.315 453 I HA 0.181 4.335 4.170 -0.028 0.000 0.291 453 I C -1.313 174.851 176.117 0.079 0.000 1.006 453 I CA -2.086 59.204 61.300 -0.017 0.000 1.265 453 I CB 1.020 38.943 38.000 -0.129 0.000 1.387 453 I HN -0.060 nan 8.210 nan 0.000 0.475 454 P HA 0.257 nan 4.420 nan 0.000 0.274 454 P C -0.635 176.713 177.300 0.080 0.000 1.237 454 P CA -0.292 62.828 63.100 0.034 0.000 0.793 454 P CB 1.256 32.961 31.700 0.008 0.000 0.977 455 L N 0.000 121.233 121.223 0.017 0.000 2.949 455 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 455 L CA 0.000 54.845 54.840 0.009 0.000 0.813 455 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502