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 2jl0_1_C DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHSV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.206 176.300 -0.156 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 3 A N 2.990 125.595 122.820 -0.358 0.000 2.070 3 A HA -0.129 4.189 4.320 -0.004 0.000 0.220 3 A C 1.544 178.941 177.584 -0.312 0.000 1.159 3 A CA 1.382 53.030 52.037 -0.647 0.000 0.656 3 A CB -0.165 18.029 19.000 -1.344 0.000 0.800 3 A HN 0.674 nan 8.150 nan 0.000 0.453 4 D N -0.072 120.220 120.400 -0.181 0.000 2.264 4 D HA -0.088 4.549 4.640 -0.004 0.000 0.208 4 D C 1.713 177.986 176.300 -0.046 0.000 0.966 4 D CA 1.046 55.000 54.000 -0.076 0.000 0.864 4 D CB -0.171 40.592 40.800 -0.062 0.000 0.933 4 D HN 0.511 nan 8.370 nan 0.000 0.499 5 K N 0.041 120.405 120.400 -0.060 0.000 2.155 5 K HA 0.048 4.366 4.320 -0.004 0.000 0.203 5 K C 0.991 177.579 176.600 -0.020 0.000 1.052 5 K CA 0.222 56.487 56.287 -0.036 0.000 0.948 5 K CB 0.219 32.700 32.500 -0.032 0.000 0.728 5 K HN 0.106 nan 8.250 nan 0.000 0.448 6 L N 2.637 123.840 121.223 -0.033 0.000 2.464 6 L HA 0.139 4.476 4.340 -0.004 0.000 0.264 6 L C -1.969 174.938 176.870 0.061 0.000 1.199 6 L CA -2.147 52.686 54.840 -0.011 0.000 0.818 6 L CB -0.142 41.885 42.059 -0.054 0.000 1.102 6 L HN -0.010 nan 8.230 nan 0.000 0.473 7 P HA 0.088 nan 4.420 nan 0.000 0.272 7 P C -1.052 176.329 177.300 0.135 0.000 1.223 7 P CA 0.038 63.192 63.100 0.090 0.000 0.784 7 P CB 0.474 32.191 31.700 0.029 0.000 0.923 8 H N -0.772 118.258 119.070 -0.066 0.000 2.499 8 H HA 0.463 5.016 4.556 -0.004 0.000 0.340 8 H C -0.045 175.232 175.328 -0.084 0.000 1.148 8 H CA -0.474 55.526 56.048 -0.080 0.000 1.215 8 H CB 2.101 31.812 29.762 -0.084 0.000 1.529 8 H HN 0.343 nan 8.280 nan 0.000 0.510 9 T N 1.543 116.082 114.554 -0.026 0.000 2.907 9 T HA 0.371 4.719 4.350 -0.004 0.000 0.292 9 T C -1.092 173.517 174.700 -0.151 0.000 1.043 9 T CA -0.929 61.125 62.100 -0.078 0.000 1.003 9 T CB 1.176 69.987 68.868 -0.095 0.000 1.084 9 T HN 0.531 nan 8.240 nan 0.000 0.483 10 K N 2.468 122.773 120.400 -0.157 0.000 2.323 10 K HA 0.686 5.003 4.320 -0.004 0.000 0.259 10 K C -1.223 175.216 176.600 -0.268 0.000 0.947 10 K CA -0.812 55.344 56.287 -0.218 0.000 0.819 10 K CB 2.239 34.664 32.500 -0.126 0.000 1.109 10 K HN 0.346 nan 8.250 nan 0.000 0.429 11 V N 2.232 121.879 119.914 -0.445 0.000 2.483 11 V HA 0.264 4.382 4.120 -0.004 0.000 0.295 11 V C -0.127 175.819 176.094 -0.245 0.000 1.035 11 V CA -0.707 61.343 62.300 -0.417 0.000 0.896 11 V CB 1.902 33.299 31.823 -0.709 0.000 0.986 11 V HN 0.746 nan 8.190 nan 0.000 0.447 12 T N 6.535 121.003 114.554 -0.143 0.000 2.728 12 T HA 0.509 4.856 4.350 -0.004 0.000 0.296 12 T C 0.047 174.748 174.700 0.002 0.000 0.940 12 T CA -0.134 61.943 62.100 -0.040 0.000 1.013 12 T CB 0.194 69.058 68.868 -0.007 0.000 0.912 12 T HN 0.327 nan 8.240 nan 0.000 0.484 13 L N 3.605 124.870 121.223 0.070 0.000 2.464 13 L HA 0.568 4.905 4.340 -0.004 0.000 0.264 13 L C 0.532 177.491 176.870 0.149 0.000 1.199 13 L CA -0.533 54.394 54.840 0.145 0.000 0.818 13 L CB 0.478 42.638 42.059 0.168 0.000 1.102 13 L HN 0.404 nan 8.230 nan 0.000 0.473 14 V N -0.919 119.108 119.914 0.189 0.000 3.001 14 V HA 0.868 4.985 4.120 -0.004 0.000 0.314 14 V C -0.116 176.060 176.094 0.138 0.000 1.099 14 V CA -0.977 61.415 62.300 0.153 0.000 0.989 14 V CB 1.639 33.561 31.823 0.165 0.000 1.040 14 V HN 0.822 nan 8.190 nan 0.000 0.434 15 A N 3.251 126.138 122.820 0.111 0.000 2.388 15 A HA 0.778 5.096 4.320 -0.004 0.000 0.257 15 A C -2.300 175.346 177.584 0.103 0.000 1.095 15 A CA -1.405 50.690 52.037 0.098 0.000 0.791 15 A CB -0.413 18.632 19.000 0.075 0.000 1.029 15 A HN 0.843 nan 8.150 nan 0.000 0.489 16 P HA 0.075 nan 4.420 nan 0.000 0.269 16 P C -1.821 175.533 177.300 0.090 0.000 1.217 16 P CA -0.677 62.480 63.100 0.095 0.000 0.783 16 P CB 0.171 31.917 31.700 0.076 0.000 0.898 17 P HA -0.006 nan 4.420 nan 0.000 0.249 17 P C -0.096 177.353 177.300 0.249 0.000 1.229 17 P CA 0.628 63.817 63.100 0.147 0.000 0.788 17 P CB 0.382 32.137 31.700 0.092 0.000 1.072 18 Q N 0.245 120.170 119.800 0.208 0.000 2.471 18 Q HA 0.296 4.634 4.340 -0.004 0.000 0.223 18 Q C 0.020 176.094 176.000 0.123 0.000 1.045 18 Q CA -0.177 55.730 55.803 0.173 0.000 0.956 18 Q CB 0.746 29.572 28.738 0.146 0.000 1.249 18 Q HN -0.078 nan 8.270 nan 0.000 0.549 19 V N 1.282 121.250 119.914 0.089 0.000 2.638 19 V HA 0.150 4.268 4.120 -0.004 0.000 0.306 19 V C 0.025 176.179 176.094 0.100 0.000 1.052 19 V CA -0.984 61.355 62.300 0.065 0.000 0.885 19 V CB 1.573 33.406 31.823 0.017 0.000 0.999 19 V HN 0.877 nan 8.190 nan 0.000 0.424 20 H N 3.677 122.855 119.070 0.179 0.000 2.948 20 H HA 0.158 4.711 4.556 -0.004 0.000 0.351 20 H C -2.580 172.916 175.328 0.280 0.000 1.079 20 H CA -1.526 54.638 56.048 0.192 0.000 1.407 20 H CB 0.234 30.107 29.762 0.186 0.000 1.373 20 H HN 0.318 nan 8.280 nan 0.000 0.605 21 P HA 0.005 nan 4.420 nan 0.000 0.264 21 P C -0.257 177.240 177.300 0.327 0.000 1.183 21 P CA 0.880 64.100 63.100 0.199 0.000 0.763 21 P CB 0.275 32.056 31.700 0.135 0.000 0.807 22 H N -0.496 118.636 119.070 0.102 0.000 3.003 22 H HA 0.412 4.965 4.556 -0.004 0.000 0.327 22 H C -1.120 174.264 175.328 0.094 0.000 1.353 22 H CA -0.901 55.228 56.048 0.135 0.000 1.142 22 H CB 0.911 30.735 29.762 0.103 0.000 1.864 22 H HN 0.325 nan 8.280 nan 0.000 0.529 23 E N 0.844 121.162 120.200 0.198 0.000 2.319 23 E HA 0.158 4.505 4.350 -0.004 0.000 0.268 23 E C 0.223 176.978 176.600 0.258 0.000 1.050 23 E CA -0.474 55.986 56.400 0.100 0.000 0.878 23 E CB 2.189 31.925 29.700 0.060 0.000 1.066 23 E HN 0.515 nan 8.360 nan 0.000 0.406 24 Q N 0.765 120.604 119.800 0.064 0.000 1.956 24 Q HA 0.221 4.558 4.340 -0.004 0.000 0.555 24 Q C 0.148 176.250 176.000 0.172 0.000 0.966 24 Q CA -0.133 55.722 55.803 0.087 0.000 0.791 24 Q CB -0.172 28.465 28.738 -0.168 0.000 2.750 24 Q HN 0.610 nan 8.270 nan 0.000 0.344 25 A N 0.891 123.724 122.820 0.021 0.000 2.540 25 A HA 0.235 4.553 4.320 -0.004 0.000 0.239 25 A C -0.087 177.473 177.584 -0.040 0.000 1.061 25 A CA 0.650 52.688 52.037 0.001 0.000 0.758 25 A CB 0.114 19.091 19.000 -0.039 0.000 0.991 25 A HN 0.303 nan 8.150 nan 0.000 0.502 26 T N 1.048 115.546 114.554 -0.094 0.000 2.912 26 T HA 0.425 4.773 4.350 -0.004 0.000 0.299 26 T C 0.631 175.259 174.700 -0.121 0.000 1.052 26 T CA -0.682 61.323 62.100 -0.158 0.000 0.996 26 T CB 1.066 69.722 68.868 -0.354 0.000 1.070 26 T HN 0.634 nan 8.240 nan 0.000 0.465 27 K N 1.537 121.879 120.400 -0.097 0.000 2.418 27 K HA 0.149 4.467 4.320 -0.004 0.000 0.195 27 K C 1.033 177.588 176.600 -0.077 0.000 1.035 27 K CA -0.058 56.185 56.287 -0.073 0.000 1.003 27 K CB 0.220 32.686 32.500 -0.057 0.000 0.793 27 K HN 0.464 nan 8.250 nan 0.000 0.494 28 S N 0.535 116.173 115.700 -0.104 0.000 2.568 28 S HA 0.208 4.676 4.470 -0.004 0.000 0.282 28 S C 0.465 175.015 174.600 -0.082 0.000 1.338 28 S CA -0.577 57.567 58.200 -0.092 0.000 1.045 28 S CB 0.678 63.812 63.200 -0.110 0.000 0.873 28 S HN 0.311 nan 8.310 nan 0.000 0.516 29 G N 3.045 111.815 108.800 -0.050 0.000 2.535 29 G HA2 0.551 4.509 3.960 -0.004 0.000 0.303 29 G HA3 0.551 4.509 3.960 -0.004 0.000 0.303 29 G C -2.840 172.049 174.900 -0.017 0.000 1.237 29 G CA -1.566 43.517 45.100 -0.029 0.000 0.986 29 G HN 0.595 nan 8.290 nan 0.000 0.494 30 P HA 0.175 nan 4.420 nan 0.000 0.265 30 P C -0.425 176.895 177.300 0.032 0.000 1.187 30 P CA 0.399 63.522 63.100 0.038 0.000 0.766 30 P CB 0.580 32.329 31.700 0.081 0.000 0.820 31 K N 0.719 121.138 120.400 0.032 0.000 2.400 31 K HA 0.506 4.824 4.320 -0.004 0.000 0.246 31 K C -1.095 175.488 176.600 -0.029 0.000 0.995 31 K CA -1.142 55.138 56.287 -0.012 0.000 0.840 31 K CB 1.892 34.370 32.500 -0.035 0.000 1.293 31 K HN 0.024 nan 8.250 nan 0.000 0.445 32 V N 2.700 122.491 119.914 -0.205 0.000 2.389 32 V HA 0.118 4.236 4.120 -0.004 0.000 0.264 32 V C -0.340 175.549 176.094 -0.341 0.000 1.049 32 V CA -0.603 61.474 62.300 -0.372 0.000 0.932 32 V CB 0.855 32.132 31.823 -0.911 0.000 1.011 32 V HN 0.388 nan 8.190 nan 0.000 0.475 33 V N 5.324 125.102 119.914 -0.226 0.000 2.383 33 V HA 0.344 4.462 4.120 -0.004 0.000 0.275 33 V C 0.233 176.102 176.094 -0.375 0.000 1.036 33 V CA -0.650 61.480 62.300 -0.282 0.000 0.889 33 V CB 1.243 32.947 31.823 -0.199 0.000 0.985 33 V HN 0.860 nan 8.190 nan 0.000 0.459 34 E N 4.374 124.304 120.200 -0.450 0.000 2.156 34 E HA 0.588 4.936 4.350 -0.004 0.000 0.279 34 E C -1.368 174.926 176.600 -0.510 0.000 0.965 34 E CA -0.203 56.005 56.400 -0.320 0.000 0.789 34 E CB 1.481 31.091 29.700 -0.150 0.000 1.098 34 E HN 0.549 nan 8.360 nan 0.000 0.397 35 F N 0.505 120.408 119.950 -0.078 0.000 2.577 35 F HA 0.468 4.993 4.527 -0.004 0.000 0.318 35 F C 0.229 176.011 175.800 -0.031 0.000 1.065 35 F CA -0.697 57.264 58.000 -0.065 0.000 0.929 35 F CB 2.375 41.330 39.000 -0.075 0.000 1.237 35 F HN 0.146 nan 8.300 nan 0.000 0.468 36 T N 2.833 117.498 114.554 0.186 0.000 2.886 36 T HA 0.667 5.015 4.350 -0.004 0.000 0.292 36 T C -0.705 174.067 174.700 0.120 0.000 1.012 36 T CA -0.708 61.467 62.100 0.125 0.000 0.982 36 T CB 1.571 70.486 68.868 0.079 0.000 1.018 36 T HN 0.407 nan 8.240 nan 0.000 0.451 37 M N 1.899 121.567 119.600 0.112 0.000 2.457 37 M HA 0.471 4.948 4.480 -0.004 0.000 0.300 37 M C -0.856 175.524 176.300 0.133 0.000 1.141 37 M CA -0.725 54.651 55.300 0.127 0.000 0.901 37 M CB 2.773 35.456 32.600 0.137 0.000 1.687 37 M HN 0.481 nan 8.290 nan 0.000 0.449 38 T N 3.037 117.659 114.554 0.113 0.000 2.792 38 T HA 0.583 4.930 4.350 -0.004 0.000 0.280 38 T C -0.172 174.547 174.700 0.032 0.000 0.990 38 T CA -0.536 61.606 62.100 0.070 0.000 0.960 38 T CB 0.847 69.743 68.868 0.047 0.000 0.939 38 T HN 0.423 nan 8.240 nan 0.000 0.439 39 I N 2.854 123.402 120.570 -0.038 0.000 2.556 39 I HA 0.202 4.370 4.170 -0.004 0.000 0.284 39 I C 0.815 176.834 176.117 -0.163 0.000 1.114 39 I CA 0.146 61.323 61.300 -0.205 0.000 1.418 39 I CB 0.500 38.260 38.000 -0.400 0.000 1.394 39 I HN 0.562 nan 8.210 nan 0.000 0.552 40 E N 6.543 126.631 120.200 -0.187 0.000 2.279 40 E HA 0.261 4.609 4.350 -0.004 0.000 0.252 40 E C -1.074 175.424 176.600 -0.170 0.000 0.894 40 E CA -0.615 55.705 56.400 -0.133 0.000 0.785 40 E CB 0.982 30.635 29.700 -0.079 0.000 1.237 40 E HN 0.533 nan 8.360 nan 0.000 0.418 41 E N 3.959 124.070 120.200 -0.148 0.000 2.316 41 E HA 0.180 4.528 4.350 -0.004 0.000 0.275 41 E C -0.560 175.986 176.600 -0.090 0.000 1.029 41 E CA 0.174 56.493 56.400 -0.135 0.000 0.871 41 E CB 0.888 30.538 29.700 -0.083 0.000 1.022 41 E HN 0.403 nan 8.360 nan 0.000 0.418 42 K N 1.323 121.667 120.400 -0.093 0.000 2.597 42 K HA 0.316 4.634 4.320 -0.004 0.000 0.282 42 K C -1.302 175.265 176.600 -0.055 0.000 0.975 42 K CA -1.113 55.138 56.287 -0.060 0.000 0.867 42 K CB 1.195 33.660 32.500 -0.059 0.000 1.465 42 K HN 0.156 nan 8.250 nan 0.000 0.417 43 K N 2.701 123.084 120.400 -0.028 0.000 2.297 43 K HA 0.276 4.593 4.320 -0.004 0.000 0.286 43 K C -0.874 175.702 176.600 -0.040 0.000 1.053 43 K CA -0.187 56.089 56.287 -0.019 0.000 0.940 43 K CB 0.575 33.079 32.500 0.007 0.000 1.019 43 K HN 0.608 nan 8.250 nan 0.000 0.475 44 M N 3.431 122.996 119.600 -0.058 0.000 2.535 44 M HA 0.280 4.757 4.480 -0.004 0.000 0.314 44 M C -0.813 175.437 176.300 -0.083 0.000 1.153 44 M CA -1.280 53.974 55.300 -0.076 0.000 0.924 44 M CB 2.246 34.782 32.600 -0.106 0.000 1.710 44 M HN 0.161 nan 8.290 nan 0.000 0.451 45 V N 3.495 123.363 119.914 -0.077 0.000 2.432 45 V HA 0.173 4.290 4.120 -0.004 0.000 0.271 45 V C 0.746 176.772 176.094 -0.114 0.000 1.046 45 V CA -0.073 62.176 62.300 -0.085 0.000 0.945 45 V CB 0.787 32.577 31.823 -0.055 0.000 0.992 45 V HN 0.891 nan 8.190 nan 0.000 0.471 46 I N 0.670 121.140 120.570 -0.167 0.000 4.082 46 I HA 0.464 4.632 4.170 -0.004 0.000 0.337 46 I C 0.222 176.232 176.117 -0.180 0.000 1.352 46 I CA -0.057 61.117 61.300 -0.210 0.000 1.097 46 I CB 0.495 38.299 38.000 -0.327 0.000 1.048 46 I HN 0.650 nan 8.210 nan 0.000 0.393 47 D N -1.255 119.070 120.400 -0.124 0.000 2.664 47 D HA 0.185 4.822 4.640 -0.004 0.000 0.292 47 D C -0.119 176.173 176.300 -0.014 0.000 1.214 47 D CA -0.566 53.411 54.000 -0.038 0.000 0.932 47 D CB 0.448 41.279 40.800 0.051 0.000 1.420 47 D HN -0.160 nan 8.370 nan 0.000 0.471 48 D N -0.827 119.580 120.400 0.012 0.000 2.317 48 D HA -0.057 4.580 4.640 -0.004 0.000 0.211 48 D C 1.089 177.402 176.300 0.022 0.000 0.966 48 D CA 0.847 54.854 54.000 0.012 0.000 0.876 48 D CB 0.182 40.991 40.800 0.015 0.000 0.927 48 D HN 0.620 nan 8.370 nan 0.000 0.519 49 K N -0.416 120.008 120.400 0.039 0.000 2.397 49 K HA 0.327 4.644 4.320 -0.004 0.000 0.202 49 K C 0.994 177.620 176.600 0.044 0.000 1.022 49 K CA 0.289 56.605 56.287 0.049 0.000 1.141 49 K CB 0.424 32.970 32.500 0.078 0.000 0.857 49 K HN -0.044 nan 8.250 nan 0.000 0.514 50 G N 0.958 109.769 108.800 0.019 0.000 2.143 50 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.249 50 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.249 50 G C 0.003 174.902 174.900 -0.001 0.000 0.981 50 G CA 0.256 45.360 45.100 0.006 0.000 0.665 50 G HN 0.394 nan 8.290 nan 0.000 0.528 51 T N 1.903 116.451 114.554 -0.010 0.000 2.928 51 T HA 0.471 4.818 4.350 -0.004 0.000 0.305 51 T C 0.951 175.583 174.700 -0.114 0.000 1.035 51 T CA 0.963 63.028 62.100 -0.058 0.000 1.145 51 T CB 1.122 69.884 68.868 -0.178 0.000 0.963 51 T HN 0.969 nan 8.240 nan 0.000 0.545 52 T N 0.918 115.425 114.554 -0.079 0.000 2.945 52 T HA 0.687 5.035 4.350 -0.004 0.000 0.286 52 T C -0.712 173.949 174.700 -0.066 0.000 1.025 52 T CA -1.093 60.965 62.100 -0.070 0.000 1.039 52 T CB 1.346 70.203 68.868 -0.017 0.000 1.068 52 T HN 0.336 nan 8.240 nan 0.000 0.497 53 L N 1.601 122.785 121.223 -0.065 0.000 2.333 53 L HA 0.439 4.776 4.340 -0.004 0.000 0.280 53 L C -0.295 176.579 176.870 0.008 0.000 1.004 53 L CA -0.502 54.320 54.840 -0.029 0.000 0.820 53 L CB 1.860 43.862 42.059 -0.094 0.000 1.247 53 L HN 0.633 nan 8.230 nan 0.000 0.416 54 Q N 4.344 124.191 119.800 0.078 0.000 2.381 54 Q HA 0.429 4.767 4.340 -0.004 0.000 0.243 54 Q C -0.392 175.596 176.000 -0.021 0.000 1.154 54 Q CA 0.046 55.887 55.803 0.064 0.000 0.899 54 Q CB 0.860 29.685 28.738 0.145 0.000 1.396 54 Q HN 0.753 nan 8.270 nan 0.000 0.485 55 A N 3.665 126.432 122.820 -0.087 0.000 2.294 55 A HA 0.834 5.152 4.320 -0.004 0.000 0.330 55 A C -0.224 177.222 177.584 -0.231 0.000 1.133 55 A CA -0.544 51.394 52.037 -0.165 0.000 0.836 55 A CB 0.979 19.880 19.000 -0.165 0.000 1.190 55 A HN 0.696 nan 8.150 nan 0.000 0.492 56 M N 1.426 120.846 119.600 -0.301 0.000 2.327 56 M HA 0.491 4.968 4.480 -0.004 0.000 0.298 56 M C -0.573 175.523 176.300 -0.341 0.000 1.065 56 M CA -0.361 54.722 55.300 -0.362 0.000 0.916 56 M CB 2.553 34.860 32.600 -0.489 0.000 1.630 56 M HN 0.853 nan 8.290 nan 0.000 0.442 57 T N -0.861 113.482 114.554 -0.353 0.000 2.916 57 T HA 0.685 5.033 4.350 -0.004 0.000 0.305 57 T C -1.003 173.508 174.700 -0.316 0.000 1.119 57 T CA -0.686 61.255 62.100 -0.264 0.000 1.008 57 T CB 1.152 69.927 68.868 -0.155 0.000 1.129 57 T HN 0.310 nan 8.240 nan 0.000 0.480 58 F N 2.535 122.455 119.950 -0.049 0.000 2.445 58 F HA 0.415 4.940 4.527 -0.004 0.000 0.359 58 F C 1.325 177.127 175.800 0.004 0.000 1.101 58 F CA -0.133 57.865 58.000 -0.002 0.000 1.177 58 F CB 0.361 39.428 39.000 0.112 0.000 1.110 58 F HN 0.761 nan 8.300 nan 0.000 0.522 59 N N 2.116 120.907 118.700 0.151 0.000 2.741 59 N HA -0.203 4.534 4.740 -0.004 0.000 0.251 59 N C 0.992 176.535 175.510 0.055 0.000 1.112 59 N CA 1.325 54.438 53.050 0.104 0.000 0.750 59 N CB -1.225 37.344 38.487 0.137 0.000 1.119 59 N HN 1.077 nan 8.380 nan 0.000 0.561 60 G N -2.259 106.547 108.800 0.011 0.000 2.179 60 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.260 60 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.260 60 G C -0.027 174.858 174.900 -0.026 0.000 0.977 60 G CA 0.978 46.066 45.100 -0.019 0.000 0.641 60 G HN 1.487 nan 8.290 nan 0.000 0.533 61 S N -0.752 114.945 115.700 -0.005 0.000 2.542 61 S HA 0.841 5.309 4.470 -0.004 0.000 0.293 61 S C -0.452 174.112 174.600 -0.060 0.000 1.089 61 S CA -0.836 57.352 58.200 -0.019 0.000 0.961 61 S CB 2.160 65.379 63.200 0.031 0.000 1.062 61 S HN 0.373 nan 8.310 nan 0.000 0.483 62 M N 3.446 122.953 119.600 -0.155 0.000 2.167 62 M HA 0.447 4.925 4.480 -0.004 0.000 0.333 62 M C -2.460 173.786 176.300 -0.090 0.000 1.030 62 M CA -2.086 53.020 55.300 -0.323 0.000 0.963 62 M CB 1.958 34.048 32.600 -0.850 0.000 1.589 62 M HN 0.519 nan 8.290 nan 0.000 0.431 63 P HA 0.166 nan 4.420 nan 0.000 0.275 63 P C 0.161 177.544 177.300 0.139 0.000 1.266 63 P CA -0.206 63.056 63.100 0.268 0.000 0.793 63 P CB 0.320 32.163 31.700 0.237 0.000 1.074 64 G N 0.284 109.192 108.800 0.179 0.000 2.699 64 G HA2 0.248 4.205 3.960 -0.004 0.000 0.246 64 G HA3 0.248 4.205 3.960 -0.004 0.000 0.246 64 G C -2.239 172.769 174.900 0.180 0.000 1.219 64 G CA -0.814 44.426 45.100 0.234 0.000 0.866 64 G HN 0.429 nan 8.290 nan 0.000 0.572 65 P HA 0.134 nan 4.420 nan 0.000 0.272 65 P C -0.062 177.343 177.300 0.175 0.000 1.223 65 P CA -0.043 63.154 63.100 0.162 0.000 0.784 65 P CB 0.595 32.388 31.700 0.155 0.000 0.923 66 T N 2.957 117.591 114.554 0.134 0.000 2.794 66 T HA 0.285 4.633 4.350 -0.004 0.000 0.296 66 T C 0.212 174.978 174.700 0.110 0.000 0.949 66 T CA 0.001 62.165 62.100 0.107 0.000 1.101 66 T CB -0.183 68.704 68.868 0.032 0.000 0.905 66 T HN 0.125 nan 8.240 nan 0.000 0.516 67 L N 4.473 125.708 121.223 0.021 0.000 2.275 67 L HA 0.498 4.835 4.340 -0.004 0.000 0.288 67 L C -0.183 176.685 176.870 -0.003 0.000 1.046 67 L CA -0.279 54.465 54.840 -0.160 0.000 0.805 67 L CB 1.344 42.952 42.059 -0.752 0.000 1.193 67 L HN 0.369 nan 8.230 nan 0.000 0.426 68 V N 4.338 124.415 119.914 0.271 0.000 2.487 68 V HA 0.792 4.909 4.120 -0.004 0.000 0.298 68 V C -0.043 176.187 176.094 0.227 0.000 1.028 68 V CA -0.682 61.651 62.300 0.056 0.000 0.860 68 V CB 1.850 33.431 31.823 -0.402 0.000 0.991 68 V HN 0.585 nan 8.190 nan 0.000 0.427 69 V N 1.777 121.737 119.914 0.076 0.000 3.119 69 V HA 0.749 4.867 4.120 -0.004 0.000 0.311 69 V C -1.016 175.036 176.094 -0.070 0.000 1.259 69 V CA -0.887 61.478 62.300 0.109 0.000 1.067 69 V CB 2.262 34.145 31.823 0.101 0.000 1.123 69 V HN 0.818 nan 8.190 nan 0.000 0.463 70 H N -0.391 118.709 119.070 0.050 0.000 2.573 70 H HA 0.563 5.116 4.556 -0.004 0.000 0.351 70 H C -0.333 175.000 175.328 0.009 0.000 1.163 70 H CA -0.262 55.809 56.048 0.039 0.000 1.205 70 H CB 1.505 31.286 29.762 0.031 0.000 1.605 70 H HN 0.931 nan 8.280 nan 0.000 0.525 71 E N 0.893 121.167 120.200 0.123 0.000 2.480 71 E HA 0.144 4.492 4.350 -0.004 0.000 0.258 71 E C 0.593 177.206 176.600 0.021 0.000 0.984 71 E CA 1.015 57.449 56.400 0.057 0.000 0.930 71 E CB 0.006 29.750 29.700 0.073 0.000 0.936 71 E HN 0.925 nan 8.360 nan 0.000 0.466 72 G N 4.166 112.930 108.800 -0.061 0.000 2.258 72 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.233 72 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.233 72 G C 0.020 174.828 174.900 -0.154 0.000 1.006 72 G CA 0.108 45.146 45.100 -0.103 0.000 0.620 72 G HN 0.649 nan 8.290 nan 0.000 0.511 73 D N -0.103 120.237 120.400 -0.100 0.000 2.354 73 D HA 0.466 5.104 4.640 -0.004 0.000 0.238 73 D C -0.028 176.089 176.300 -0.305 0.000 1.250 73 D CA 0.499 54.451 54.000 -0.081 0.000 0.911 73 D CB 0.228 41.021 40.800 -0.012 0.000 1.163 73 D HN 0.248 nan 8.370 nan 0.000 0.456 74 Y N -0.604 119.577 120.300 -0.198 0.000 2.341 74 Y HA 0.333 4.880 4.550 -0.004 0.000 0.338 74 Y C 0.125 175.789 175.900 -0.393 0.000 0.965 74 Y CA -0.914 57.002 58.100 -0.307 0.000 1.108 74 Y CB 1.476 39.783 38.460 -0.254 0.000 1.180 74 Y HN -0.070 nan 8.280 nan 0.000 0.458 75 V N 3.946 123.509 119.914 -0.586 0.000 2.461 75 V HA 0.243 4.361 4.120 -0.004 0.000 0.275 75 V C -0.284 175.539 176.094 -0.451 0.000 1.047 75 V CA -0.568 61.379 62.300 -0.589 0.000 0.955 75 V CB 1.312 32.403 31.823 -1.221 0.000 0.988 75 V HN 0.754 nan 8.190 nan 0.000 0.471 76 Q N 4.397 124.095 119.800 -0.170 0.000 2.523 76 Q HA 0.493 4.830 4.340 -0.004 0.000 0.251 76 Q C -1.345 174.668 176.000 0.022 0.000 1.033 76 Q CA -0.614 55.136 55.803 -0.089 0.000 0.746 76 Q CB 1.377 30.058 28.738 -0.096 0.000 1.189 76 Q HN 0.712 nan 8.270 nan 0.000 0.508 77 L N 2.800 124.045 121.223 0.037 0.000 2.295 77 L HA 0.549 4.887 4.340 -0.004 0.000 0.285 77 L C -0.805 176.128 176.870 0.105 0.000 1.035 77 L CA 0.309 55.216 54.840 0.113 0.000 0.806 77 L CB 1.921 44.062 42.059 0.138 0.000 1.214 77 L HN 0.424 nan 8.230 nan 0.000 0.426 78 T N 6.418 121.034 114.554 0.103 0.000 2.733 78 T HA 0.431 4.778 4.350 -0.004 0.000 0.294 78 T C -0.606 174.159 174.700 0.108 0.000 0.956 78 T CA -0.131 62.024 62.100 0.092 0.000 0.987 78 T CB 0.595 69.505 68.868 0.070 0.000 0.920 78 T HN 0.450 nan 8.240 nan 0.000 0.470 79 L N 6.088 127.382 121.223 0.119 0.000 2.272 79 L HA 0.596 4.933 4.340 -0.004 0.000 0.289 79 L C -0.826 176.111 176.870 0.112 0.000 1.032 79 L CA -0.377 54.546 54.840 0.139 0.000 0.810 79 L CB 1.010 43.173 42.059 0.173 0.000 1.205 79 L HN 0.391 nan 8.230 nan 0.000 0.422 80 V N 4.823 124.798 119.914 0.101 0.000 2.384 80 V HA 0.451 4.569 4.120 -0.004 0.000 0.287 80 V C -0.313 175.819 176.094 0.064 0.000 1.020 80 V CA -0.689 61.656 62.300 0.074 0.000 0.850 80 V CB 1.464 33.323 31.823 0.061 0.000 0.987 80 V HN 0.767 nan 8.190 nan 0.000 0.436 81 N N 6.668 125.409 118.700 0.068 0.000 2.707 81 N HA 0.437 5.174 4.740 -0.004 0.000 0.235 81 N C -2.808 172.737 175.510 0.057 0.000 1.028 81 N CA -2.047 51.046 53.050 0.072 0.000 0.906 81 N CB 1.603 40.167 38.487 0.129 0.000 1.131 81 N HN 0.278 nan 8.380 nan 0.000 0.509 82 P HA 0.059 nan 4.420 nan 0.000 0.269 82 P C 0.214 177.534 177.300 0.033 0.000 1.217 82 P CA -0.071 63.047 63.100 0.030 0.000 0.783 82 P CB 0.660 32.371 31.700 0.019 0.000 0.898 83 A N 1.542 124.378 122.820 0.026 0.000 2.121 83 A HA -0.120 4.197 4.320 -0.004 0.000 0.218 83 A C 1.705 179.302 177.584 0.021 0.000 1.154 83 A CA 1.939 53.991 52.037 0.024 0.000 0.679 83 A CB -1.677 17.335 19.000 0.019 0.000 0.795 83 A HN 0.641 nan 8.150 nan 0.000 0.458 84 T N -1.831 112.734 114.554 0.019 0.000 3.072 84 T HA 0.002 4.349 4.350 -0.004 0.000 0.266 84 T C 0.683 175.393 174.700 0.017 0.000 1.127 84 T CA 0.260 62.369 62.100 0.015 0.000 1.107 84 T CB -0.382 68.492 68.868 0.009 0.000 0.910 84 T HN 0.296 nan 8.240 nan 0.000 0.513 85 N N 0.866 119.582 118.700 0.027 0.000 2.493 85 N HA 0.607 5.345 4.740 -0.004 0.000 0.275 85 N C 0.988 176.522 175.510 0.041 0.000 1.186 85 N CA 0.091 53.166 53.050 0.041 0.000 0.978 85 N CB 1.419 39.954 38.487 0.081 0.000 1.184 85 N HN 0.256 nan 8.380 nan 0.000 0.487 86 A N 0.545 123.390 122.820 0.041 0.000 2.063 86 A HA 0.218 4.536 4.320 -0.004 0.000 0.211 86 A C 0.426 178.012 177.584 0.004 0.000 1.177 86 A CA 0.723 52.776 52.037 0.026 0.000 0.759 86 A CB 0.170 19.191 19.000 0.034 0.000 0.857 86 A HN 0.477 nan 8.150 nan 0.000 0.468 87 M N 0.211 119.795 119.600 -0.027 0.000 2.664 87 M HA 0.424 4.901 4.480 -0.004 0.000 0.314 87 M C -2.887 173.222 176.300 -0.319 0.000 1.200 87 M CA -2.825 52.384 55.300 -0.153 0.000 0.916 87 M CB 1.199 33.663 32.600 -0.228 0.000 1.717 87 M HN -0.091 nan 8.290 nan 0.000 0.470 88 P HA 0.343 nan 4.420 nan 0.000 0.276 88 P C -1.086 175.893 177.300 -0.534 0.000 1.244 88 P CA 0.122 63.055 63.100 -0.279 0.000 0.801 88 P CB 1.116 32.728 31.700 -0.146 0.000 1.006 89 H N -0.498 118.582 119.070 0.016 0.000 2.966 89 H HA 0.400 4.953 4.556 -0.004 0.000 0.330 89 H C 0.165 175.507 175.328 0.024 0.000 1.292 89 H CA -0.525 55.531 56.048 0.012 0.000 1.127 89 H CB 1.935 31.694 29.762 -0.004 0.000 1.863 89 H HN 0.509 nan 8.280 nan 0.000 0.543 90 S N -0.986 114.832 115.700 0.197 0.000 2.631 90 S HA 0.024 4.492 4.470 -0.004 0.000 0.248 90 S C -0.110 174.588 174.600 0.164 0.000 0.949 90 S CA 0.161 58.449 58.200 0.148 0.000 1.470 90 S CB 0.058 63.305 63.200 0.078 0.000 1.248 90 S HN 0.438 nan 8.310 nan 0.000 0.662 91 V N 2.608 122.669 119.914 0.244 0.000 4.008 91 V HA -0.101 4.017 4.120 -0.004 0.000 0.532 91 V C -0.714 175.357 176.094 -0.039 0.000 0.752 91 V CA 1.850 64.209 62.300 0.097 0.000 2.061 91 V CB -0.072 31.736 31.823 -0.026 0.000 2.417 91 V HN 0.831 nan 8.190 nan 0.000 0.518 92 D N 7.332 127.604 120.400 -0.214 0.000 2.440 92 D HA 0.380 5.018 4.640 -0.004 0.000 0.239 92 D C -0.730 175.366 176.300 -0.340 0.000 1.084 92 D CA -0.385 53.473 54.000 -0.237 0.000 0.843 92 D CB 0.765 41.346 40.800 -0.365 0.000 1.097 92 D HN 0.289 nan 8.370 nan 0.000 0.531 93 F N 2.970 122.787 119.950 -0.222 0.000 2.391 93 F HA 0.257 4.781 4.527 -0.004 0.000 0.359 93 F C 1.883 177.587 175.800 -0.161 0.000 1.122 93 F CA -0.493 57.363 58.000 -0.240 0.000 1.120 93 F CB 1.115 39.794 39.000 -0.535 0.000 1.142 93 F HN 0.508 nan 8.300 nan 0.000 0.483 94 H N 2.062 121.127 119.070 -0.008 0.000 2.518 94 H HA -0.088 4.465 4.556 -0.004 0.000 0.289 94 H C 2.052 177.313 175.328 -0.111 0.000 1.051 94 H CA 0.474 56.542 56.048 0.033 0.000 1.280 94 H CB 0.340 30.226 29.762 0.207 0.000 1.380 94 H HN 0.910 nan 8.280 nan 0.000 0.566 95 G N 0.264 108.901 108.800 -0.271 0.000 2.744 95 G HA2 0.154 4.112 3.960 -0.004 0.000 0.211 95 G HA3 0.154 4.112 3.960 -0.004 0.000 0.211 95 G C 0.500 175.029 174.900 -0.618 0.000 1.143 95 G CA 0.390 44.882 45.100 -1.013 0.000 0.788 95 G HN 0.344 nan 8.290 nan 0.000 0.534 96 A N -0.475 121.969 122.820 -0.627 0.000 2.294 96 A HA 0.735 5.053 4.320 -0.004 0.000 0.330 96 A C -0.244 177.147 177.584 -0.323 0.000 1.133 96 A CA -0.324 51.272 52.037 -0.737 0.000 0.836 96 A CB 1.140 19.306 19.000 -1.390 0.000 1.190 96 A HN 0.039 nan 8.150 nan 0.000 0.492 97 T N 0.885 115.324 114.554 -0.192 0.000 2.791 97 T HA 0.675 5.022 4.350 -0.004 0.000 0.288 97 T C 0.161 174.823 174.700 -0.063 0.000 0.999 97 T CA 0.611 62.653 62.100 -0.097 0.000 0.952 97 T CB 0.829 69.667 68.868 -0.051 0.000 0.938 97 T HN 2.183 nan 8.240 nan 0.000 0.444 98 G N 1.944 110.711 108.800 -0.054 0.000 2.570 98 G HA2 0.398 4.356 3.960 -0.004 0.000 0.686 98 G HA3 0.398 4.356 3.960 -0.004 0.000 0.686 98 G C 0.192 175.075 174.900 -0.027 0.000 1.257 98 G CA -0.235 44.849 45.100 -0.028 0.000 0.846 98 G HN 1.792 nan 8.290 nan 0.000 0.627 99 A N -0.694 122.120 122.820 -0.009 0.000 2.822 99 A HA 0.100 4.418 4.320 -0.004 0.000 0.287 99 A C 1.338 178.921 177.584 -0.002 0.000 1.479 99 A CA 1.460 53.497 52.037 0.001 0.000 0.779 99 A CB -1.970 17.037 19.000 0.011 0.000 1.022 99 A HN 2.580 nan 8.150 nan 0.000 0.532 100 L N -4.038 117.181 121.223 -0.007 0.000 3.660 100 L HA -0.252 4.085 4.340 -0.004 0.000 0.440 100 L C 1.598 178.458 176.870 -0.016 0.000 1.262 100 L CA 0.826 55.663 54.840 -0.005 0.000 0.837 100 L CB -1.919 40.147 42.059 0.011 0.000 1.689 100 L HN 2.357 nan 8.230 nan 0.000 0.890 101 G N -1.524 107.251 108.800 -0.042 0.000 2.162 101 G HA2 -0.017 3.940 3.960 -0.004 0.000 0.260 101 G HA3 -0.017 3.940 3.960 -0.004 0.000 0.260 101 G C 1.128 175.996 174.900 -0.053 0.000 0.976 101 G CA 0.718 45.776 45.100 -0.070 0.000 0.655 101 G HN 1.883 nan 8.290 nan 0.000 0.533 102 G N -1.408 107.382 108.800 -0.016 0.000 2.218 102 G HA2 0.172 4.129 3.960 -0.004 0.000 0.216 102 G HA3 0.172 4.129 3.960 -0.004 0.000 0.216 102 G C 1.611 176.547 174.900 0.060 0.000 0.994 102 G CA 1.187 46.312 45.100 0.041 0.000 0.637 102 G HN 1.958 nan 8.290 nan 0.000 0.505 103 A N 0.690 123.531 122.820 0.035 0.000 1.908 103 A HA 0.044 4.362 4.320 -0.004 0.000 0.218 103 A C 2.127 179.736 177.584 0.041 0.000 1.181 103 A CA 2.209 54.270 52.037 0.040 0.000 0.627 103 A CB -0.422 18.593 19.000 0.025 0.000 0.818 103 A HN 0.421 nan 8.150 nan 0.000 0.445 104 K N -0.660 119.759 120.400 0.031 0.000 2.360 104 K HA 0.029 4.346 4.320 -0.004 0.000 0.201 104 K C 1.024 177.644 176.600 0.035 0.000 1.046 104 K CA 0.839 57.143 56.287 0.028 0.000 0.945 104 K CB -0.183 32.329 32.500 0.021 0.000 0.750 104 K HN 0.527 nan 8.250 nan 0.000 0.464 105 L N 0.057 121.308 121.223 0.047 0.000 2.766 105 L HA 0.063 4.400 4.340 -0.004 0.000 0.242 105 L C 0.993 177.903 176.870 0.067 0.000 1.136 105 L CA 0.251 55.123 54.840 0.053 0.000 0.933 105 L CB 0.543 42.637 42.059 0.058 0.000 1.241 105 L HN 0.075 nan 8.230 nan 0.000 0.522 106 T N -5.428 109.171 114.554 0.076 0.000 3.337 106 T HA 0.168 4.515 4.350 -0.004 0.000 0.299 106 T C 0.484 175.235 174.700 0.086 0.000 0.998 106 T CA 0.041 62.198 62.100 0.094 0.000 0.948 106 T CB -0.778 68.168 68.868 0.130 0.000 1.170 106 T HN 0.138 nan 8.240 nan 0.000 0.508 107 N N 1.492 120.229 118.700 0.061 0.000 2.406 107 N HA 0.505 5.243 4.740 -0.004 0.000 0.265 107 N C 0.155 175.693 175.510 0.047 0.000 1.203 107 N CA 0.003 53.080 53.050 0.046 0.000 0.945 107 N CB 0.059 38.560 38.487 0.024 0.000 1.165 107 N HN 0.781 nan 8.380 nan 0.000 0.485 108 V N -0.191 119.760 119.914 0.061 0.000 2.444 108 V HA 0.536 4.653 4.120 -0.004 0.000 0.294 108 V C -0.378 175.746 176.094 0.049 0.000 1.022 108 V CA -1.643 60.695 62.300 0.063 0.000 0.850 108 V CB 0.962 32.838 31.823 0.088 0.000 0.992 108 V HN 0.643 nan 8.190 nan 0.000 0.426 109 N N 4.274 122.991 118.700 0.029 0.000 2.445 109 N HA 0.425 5.162 4.740 -0.004 0.000 0.264 109 N C -2.714 172.817 175.510 0.035 0.000 1.227 109 N CA -1.466 51.593 53.050 0.014 0.000 0.963 109 N CB 0.740 39.230 38.487 0.006 0.000 1.188 109 N HN 0.431 nan 8.380 nan 0.000 0.491 110 P HA 0.009 nan 4.420 nan 0.000 0.262 110 P C 0.765 178.085 177.300 0.033 0.000 1.182 110 P CA 0.935 64.061 63.100 0.042 0.000 0.761 110 P CB 0.183 31.902 31.700 0.031 0.000 0.795 111 G N 1.517 110.338 108.800 0.036 0.000 2.176 111 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.253 111 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.253 111 G C -0.028 174.891 174.900 0.032 0.000 0.979 111 G CA -0.202 44.916 45.100 0.029 0.000 0.641 111 G HN 0.553 nan 8.290 nan 0.000 0.530 112 E N -0.111 120.113 120.200 0.039 0.000 2.281 112 E HA 0.641 4.989 4.350 -0.004 0.000 0.262 112 E C 0.117 176.747 176.600 0.051 0.000 0.933 112 E CA -0.710 55.715 56.400 0.041 0.000 0.809 112 E CB 1.270 30.994 29.700 0.039 0.000 1.242 112 E HN 0.569 nan 8.360 nan 0.000 0.418 113 Q N -0.219 119.611 119.800 0.050 0.000 2.501 113 Q HA 0.839 5.177 4.340 -0.004 0.000 0.288 113 Q C -1.680 174.356 176.000 0.059 0.000 1.051 113 Q CA -1.172 54.667 55.803 0.060 0.000 0.788 113 Q CB 2.180 30.951 28.738 0.055 0.000 1.469 113 Q HN 0.468 nan 8.270 nan 0.000 0.416 114 A N 0.647 123.510 122.820 0.071 0.000 2.566 114 A HA 0.861 5.179 4.320 -0.004 0.000 0.292 114 A C -1.142 176.488 177.584 0.077 0.000 1.112 114 A CA -0.679 51.400 52.037 0.070 0.000 0.707 114 A CB 2.378 21.424 19.000 0.076 0.000 1.302 114 A HN 0.633 nan 8.150 nan 0.000 0.409 115 T N 1.302 115.898 114.554 0.069 0.000 2.881 115 T HA 0.530 4.877 4.350 -0.004 0.000 0.291 115 T C -1.198 173.545 174.700 0.072 0.000 0.990 115 T CA -0.176 61.965 62.100 0.069 0.000 0.976 115 T CB 0.943 69.842 68.868 0.051 0.000 0.970 115 T HN 0.725 nan 8.240 nan 0.000 0.438 116 L N 3.132 124.407 121.223 0.087 0.000 2.346 116 L HA 0.746 5.083 4.340 -0.004 0.000 0.276 116 L C -0.325 176.586 176.870 0.068 0.000 1.006 116 L CA -0.632 54.269 54.840 0.101 0.000 0.817 116 L CB 1.462 43.617 42.059 0.160 0.000 1.272 116 L HN 0.561 nan 8.230 nan 0.000 0.421 117 R N 4.290 124.831 120.500 0.069 0.000 2.562 117 R HA 0.712 5.049 4.340 -0.004 0.000 0.298 117 R C -1.761 174.618 176.300 0.131 0.000 0.961 117 R CA -0.552 55.559 56.100 0.018 0.000 0.881 117 R CB 1.265 31.567 30.300 0.002 0.000 1.159 117 R HN 0.686 nan 8.270 nan 0.000 0.450 118 F N 0.261 120.177 119.950 -0.056 0.000 2.645 118 F HA 0.481 5.005 4.527 -0.004 0.000 0.310 118 F C -1.283 174.449 175.800 -0.113 0.000 1.102 118 F CA -1.296 56.663 58.000 -0.068 0.000 0.952 118 F CB 1.230 40.132 39.000 -0.163 0.000 1.326 118 F HN 0.276 nan 8.300 nan 0.000 0.456 119 K N 1.908 122.299 120.400 -0.015 0.000 2.297 119 K HA 0.658 4.975 4.320 -0.004 0.000 0.286 119 K C -0.397 176.084 176.600 -0.198 0.000 1.053 119 K CA -0.384 55.638 56.287 -0.441 0.000 0.940 119 K CB 1.105 33.348 32.500 -0.429 0.000 1.019 119 K HN 0.907 nan 8.250 nan 0.000 0.475 120 A N 4.762 127.375 122.820 -0.346 0.000 3.015 120 A HA 0.083 4.401 4.320 -0.004 0.000 0.293 120 A C 0.028 177.524 177.584 -0.146 0.000 1.572 120 A CA -0.516 51.420 52.037 -0.168 0.000 1.274 120 A CB -0.311 18.575 19.000 -0.190 0.000 1.156 120 A HN 0.882 nan 8.150 nan 0.000 0.562 121 D N 0.303 120.632 120.400 -0.118 0.000 2.339 121 D HA 0.038 4.675 4.640 -0.004 0.000 0.217 121 D C 0.396 176.689 176.300 -0.012 0.000 1.050 121 D CA 0.273 54.225 54.000 -0.080 0.000 0.856 121 D CB 0.129 40.881 40.800 -0.079 0.000 0.922 121 D HN 0.465 nan 8.370 nan 0.000 0.518 122 R N 0.141 120.648 120.500 0.011 0.000 2.574 122 R HA 0.439 4.777 4.340 -0.004 0.000 0.288 122 R C -0.586 175.856 176.300 0.235 0.000 1.004 122 R CA -0.628 55.544 56.100 0.120 0.000 0.895 122 R CB 2.040 32.440 30.300 0.167 0.000 1.191 122 R HN 0.081 nan 8.270 nan 0.000 0.444 123 S N 0.909 116.736 115.700 0.212 0.000 2.610 123 S HA 0.875 5.342 4.470 -0.004 0.000 0.273 123 S C 0.399 175.047 174.600 0.080 0.000 1.274 123 S CA 0.019 58.356 58.200 0.228 0.000 1.023 123 S CB 1.774 65.107 63.200 0.223 0.000 0.962 123 S HN 0.924 nan 8.310 nan 0.000 0.523 124 G N 0.808 109.523 108.800 -0.142 0.000 2.351 124 G HA2 0.341 4.299 3.960 -0.004 0.000 0.353 124 G HA3 0.341 4.299 3.960 -0.004 0.000 0.353 124 G C -0.626 173.834 174.900 -0.732 0.000 1.358 124 G CA -0.453 44.013 45.100 -1.057 0.000 0.995 124 G HN 1.423 nan 8.290 nan 0.000 0.611 125 T N -1.372 112.632 114.554 -0.916 0.000 2.806 125 T HA 0.737 5.085 4.350 -0.004 0.000 0.290 125 T C -0.678 173.727 174.700 -0.493 0.000 0.966 125 T CA -0.359 61.495 62.100 -0.409 0.000 1.060 125 T CB 1.060 69.763 68.868 -0.275 0.000 0.927 125 T HN 0.674 nan 8.240 nan 0.000 0.485 126 F N 1.169 121.079 119.950 -0.066 0.000 2.556 126 F HA 0.486 5.010 4.527 -0.004 0.000 0.314 126 F C -0.023 175.746 175.800 -0.052 0.000 1.106 126 F CA -1.350 56.645 58.000 -0.008 0.000 0.911 126 F CB 1.967 41.007 39.000 0.068 0.000 1.190 126 F HN 0.375 nan 8.300 nan 0.000 0.448 127 V N 3.447 123.372 119.914 0.019 0.000 2.740 127 V HA 0.039 4.157 4.120 -0.004 0.000 0.303 127 V C -0.585 175.318 176.094 -0.318 0.000 1.054 127 V CA -0.130 62.013 62.300 -0.262 0.000 1.106 127 V CB 0.257 31.843 31.823 -0.395 0.000 0.957 127 V HN 0.631 nan 8.190 nan 0.000 0.486 128 Y N 3.366 123.450 120.300 -0.360 0.000 2.468 128 Y HA 0.871 5.419 4.550 -0.004 0.000 0.342 128 Y C -0.436 175.239 175.900 -0.374 0.000 1.021 128 Y CA -1.345 56.391 58.100 -0.606 0.000 1.079 128 Y CB 1.391 39.196 38.460 -1.093 0.000 1.226 128 Y HN 0.861 nan 8.280 nan 0.000 0.460 129 H N 0.028 119.007 119.070 -0.152 0.000 3.014 129 H HA 0.479 5.032 4.556 -0.004 0.000 0.337 129 H C -1.441 174.035 175.328 0.247 0.000 1.320 129 H CA -1.562 54.536 56.048 0.084 0.000 1.128 129 H CB 0.680 30.445 29.762 0.006 0.000 1.862 129 H HN 1.105 nan 8.280 nan 0.000 0.536 130 C N 1.460 121.094 119.300 0.556 0.000 2.676 130 C HA 0.697 5.155 4.460 -0.004 0.000 0.416 130 C C 0.796 175.997 174.990 0.351 0.000 1.299 130 C CA 0.751 59.999 59.018 0.384 0.000 2.048 130 C CB -1.167 26.735 27.740 0.270 0.000 2.713 130 C HN 0.921 nan 8.230 nan 0.000 0.624 131 A N 6.799 129.730 122.820 0.184 0.000 3.409 131 A HA 0.522 4.839 4.320 -0.004 0.000 0.282 131 A C -2.834 174.761 177.584 0.019 0.000 1.064 131 A CA -0.694 51.426 52.037 0.138 0.000 0.889 131 A CB 0.200 19.288 19.000 0.148 0.000 1.251 131 A HN 0.733 nan 8.150 nan 0.000 0.538 132 P HA 0.219 nan 4.420 nan 0.000 0.279 132 P C -0.100 177.141 177.300 -0.100 0.000 1.239 132 P CA -0.214 62.791 63.100 -0.158 0.000 0.789 132 P CB 0.679 32.144 31.700 -0.392 0.000 0.933 133 E N 1.880 122.047 120.200 -0.055 0.000 2.558 133 E HA 0.081 4.429 4.350 -0.004 0.000 0.255 133 E C 1.128 177.713 176.600 -0.026 0.000 0.968 133 E CA 1.022 57.407 56.400 -0.024 0.000 0.939 133 E CB -0.571 29.120 29.700 -0.016 0.000 0.921 133 E HN 0.802 nan 8.360 nan 0.000 0.477 134 G N 4.268 113.070 108.800 0.004 0.000 2.245 134 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.264 134 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.264 134 G C 0.681 175.618 174.900 0.061 0.000 0.985 134 G CA 0.713 45.827 45.100 0.025 0.000 0.625 134 G HN 0.600 nan 8.290 nan 0.000 0.536 135 M N 0.448 120.074 119.600 0.043 0.000 2.496 135 M HA 0.267 4.745 4.480 -0.004 0.000 0.330 135 M C 1.989 178.396 176.300 0.178 0.000 1.133 135 M CA -0.075 55.317 55.300 0.153 0.000 0.964 135 M CB 0.900 33.518 32.600 0.030 0.000 1.401 135 M HN 0.077 nan 8.290 nan 0.000 0.520 136 V N 1.509 121.493 119.914 0.117 0.000 2.237 136 V HA -0.159 3.958 4.120 -0.004 0.000 0.245 136 V C -0.561 175.641 176.094 0.180 0.000 1.046 136 V CA 2.064 64.439 62.300 0.126 0.000 1.007 136 V CB -1.799 30.092 31.823 0.113 0.000 0.638 136 V HN 0.294 nan 8.190 nan 0.000 0.445 137 P HA -0.181 nan 4.420 nan 0.000 0.217 137 P C 1.359 178.810 177.300 0.251 0.000 1.150 137 P CA 1.503 64.688 63.100 0.142 0.000 0.832 137 P CB -0.166 31.586 31.700 0.086 0.000 0.787 138 W N 0.483 121.874 121.300 0.151 0.000 2.355 138 W HA -0.162 4.496 4.660 -0.003 0.000 0.309 138 W C 2.324 178.962 176.519 0.199 0.000 1.206 138 W CA 1.588 59.045 57.345 0.186 0.000 1.284 138 W CB -1.359 28.294 29.460 0.323 0.000 1.145 138 W HN 0.118 nan 8.180 nan 0.000 0.502 139 H N -1.138 117.928 119.070 -0.007 0.000 2.353 139 H HA -0.151 4.403 4.556 -0.004 0.000 0.300 139 H C 2.169 177.457 175.328 -0.067 0.000 1.090 139 H CA 2.030 57.974 56.048 -0.174 0.000 1.327 139 H CB -0.396 29.338 29.762 -0.046 0.000 1.383 139 H HN 0.023 nan 8.280 nan 0.000 0.508 140 V N 1.144 121.143 119.914 0.143 0.000 2.270 140 V HA -0.216 3.902 4.120 -0.004 0.000 0.245 140 V C 2.873 179.044 176.094 0.128 0.000 1.043 140 V CA 1.695 64.050 62.300 0.091 0.000 1.014 140 V CB -0.585 31.212 31.823 -0.044 0.000 0.645 140 V HN 0.396 nan 8.190 nan 0.000 0.447 141 V N -2.036 117.968 119.914 0.150 0.000 2.759 141 V HA -0.109 4.009 4.120 -0.004 0.000 0.256 141 V C 1.986 178.194 176.094 0.190 0.000 1.080 141 V CA 2.083 64.525 62.300 0.235 0.000 1.101 141 V CB -0.654 31.361 31.823 0.320 0.000 0.698 141 V HN 0.469 nan 8.190 nan 0.000 0.477 142 S N 0.566 116.289 115.700 0.038 0.000 2.607 142 S HA 0.419 4.886 4.470 -0.004 0.000 0.224 142 S C 1.508 176.022 174.600 -0.144 0.000 0.969 142 S CA 0.902 59.041 58.200 -0.102 0.000 0.927 142 S CB 0.286 63.261 63.200 -0.374 0.000 0.772 142 S HN 1.307 nan 8.310 nan 0.000 0.533 143 G N 0.945 109.718 108.800 -0.044 0.000 2.273 143 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.162 143 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.162 143 G C 0.143 175.071 174.900 0.046 0.000 1.006 143 G CA -0.609 44.418 45.100 -0.122 0.000 0.704 143 G HN 0.395 nan 8.290 nan 0.000 0.487 144 M N 2.806 122.446 119.600 0.068 0.000 3.422 144 M HA 0.441 4.919 4.480 -0.004 0.000 0.248 144 M C 0.483 177.030 176.300 0.411 0.000 1.433 144 M CA 0.489 55.850 55.300 0.102 0.000 1.592 144 M CB 0.056 32.578 32.600 -0.130 0.000 1.078 144 M HN 0.508 nan 8.290 nan 0.000 0.578 145 S N -0.296 115.634 115.700 0.383 0.000 2.588 145 S HA 0.994 5.462 4.470 -0.004 0.000 0.269 145 S C -0.551 173.903 174.600 -0.244 0.000 1.157 145 S CA -0.380 57.850 58.200 0.050 0.000 0.824 145 S CB 2.493 65.678 63.200 -0.024 0.000 1.126 145 S HN 0.607 nan 8.310 nan 0.000 0.464 146 G N -0.039 108.214 108.800 -0.912 0.000 2.494 146 G HA2 0.611 4.568 3.960 -0.004 0.000 0.308 146 G HA3 0.611 4.568 3.960 -0.004 0.000 0.308 146 G C -1.614 172.769 174.900 -0.861 0.000 1.263 146 G CA -0.410 44.190 45.100 -0.835 0.000 0.840 146 G HN 0.955 nan 8.290 nan 0.000 0.479 147 T N 0.397 114.752 114.554 -0.332 0.000 2.861 147 T HA 0.548 4.896 4.350 -0.004 0.000 0.287 147 T C -1.121 173.709 174.700 0.215 0.000 1.003 147 T CA -0.299 61.769 62.100 -0.053 0.000 0.977 147 T CB 1.811 70.651 68.868 -0.046 0.000 0.996 147 T HN 0.625 nan 8.240 nan 0.000 0.448 148 L N 3.812 125.207 121.223 0.286 0.000 2.265 148 L HA 0.664 5.002 4.340 -0.004 0.000 0.289 148 L C -0.455 176.541 176.870 0.210 0.000 1.033 148 L CA -0.461 54.533 54.840 0.256 0.000 0.814 148 L CB 0.864 43.147 42.059 0.372 0.000 1.203 148 L HN 0.730 nan 8.230 nan 0.000 0.423 149 M N 5.778 125.438 119.600 0.100 0.000 2.129 149 M HA 0.485 4.962 4.480 -0.004 0.000 0.348 149 M C -1.417 174.935 176.300 0.086 0.000 1.116 149 M CA -0.565 54.786 55.300 0.086 0.000 1.022 149 M CB 1.064 33.662 32.600 -0.003 0.000 1.599 149 M HN 0.411 nan 8.290 nan 0.000 0.449 150 V N 7.189 127.210 119.914 0.177 0.000 2.294 150 V HA 0.333 4.451 4.120 -0.004 0.000 0.272 150 V C -0.112 176.080 176.094 0.163 0.000 1.027 150 V CA -0.616 61.763 62.300 0.132 0.000 0.823 150 V CB 0.719 32.656 31.823 0.191 0.000 1.030 150 V HN 0.810 nan 8.190 nan 0.000 0.457 151 L N 7.350 128.555 121.223 -0.030 0.000 2.371 151 L HA 0.405 4.743 4.340 -0.004 0.000 0.272 151 L C -2.119 174.756 176.870 0.009 0.000 1.124 151 L CA -1.686 53.110 54.840 -0.073 0.000 0.816 151 L CB 1.186 43.061 42.059 -0.306 0.000 1.129 151 L HN 0.372 nan 8.230 nan 0.000 0.448 152 P HA 0.054 nan 4.420 nan 0.000 0.269 152 P C 0.077 177.458 177.300 0.134 0.000 1.209 152 P CA -0.256 62.886 63.100 0.071 0.000 0.776 152 P CB 0.585 32.297 31.700 0.020 0.000 0.876 153 R N 1.667 122.247 120.500 0.134 0.000 2.120 153 R HA -0.168 4.170 4.340 -0.004 0.000 0.234 153 R C 0.878 177.218 176.300 0.067 0.000 1.123 153 R CA 1.600 57.778 56.100 0.131 0.000 0.975 153 R CB -0.271 30.060 30.300 0.051 0.000 0.866 153 R HN 0.426 nan 8.270 nan 0.000 0.446 154 D N -0.502 119.921 120.400 0.037 0.000 2.427 154 D HA 0.189 4.826 4.640 -0.004 0.000 0.224 154 D C -0.252 176.041 176.300 -0.012 0.000 1.157 154 D CA 0.768 54.770 54.000 0.003 0.000 0.828 154 D CB 0.494 41.290 40.800 -0.007 0.000 0.974 154 D HN 0.430 nan 8.370 nan 0.000 0.498 155 G N -0.076 108.721 108.800 -0.004 0.000 2.757 155 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.638 155 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.638 155 G C -0.426 174.400 174.900 -0.123 0.000 1.344 155 G CA -0.501 44.562 45.100 -0.061 0.000 0.855 155 G HN 0.246 nan 8.290 nan 0.000 0.537 156 L N 0.375 121.483 121.223 -0.192 0.000 2.452 156 L HA 0.516 4.854 4.340 -0.004 0.000 0.267 156 L C 0.586 177.408 176.870 -0.081 0.000 1.188 156 L CA -0.283 54.418 54.840 -0.233 0.000 0.821 156 L CB 0.594 42.476 42.059 -0.295 0.000 1.102 156 L HN 0.455 nan 8.230 nan 0.000 0.470 157 K N 1.210 121.613 120.400 0.005 0.000 2.426 157 K HA 0.332 4.649 4.320 -0.004 0.000 0.251 157 K C -1.058 175.507 176.600 -0.058 0.000 0.941 157 K CA -0.852 55.419 56.287 -0.027 0.000 0.808 157 K CB 2.133 34.631 32.500 -0.003 0.000 1.265 157 K HN 0.596 nan 8.250 nan 0.000 0.432 158 D N 0.781 121.016 120.400 -0.276 0.000 2.433 158 D HA 0.213 4.850 4.640 -0.004 0.000 0.255 158 D C -1.749 174.410 176.300 -0.235 0.000 1.226 158 D CA -1.634 52.054 54.000 -0.520 0.000 1.015 158 D CB 0.220 40.478 40.800 -0.903 0.000 1.091 158 D HN 0.061 nan 8.370 nan 0.000 0.527 159 P HA -0.081 nan 4.420 nan 0.000 0.221 159 P C 0.592 177.876 177.300 -0.026 0.000 1.145 159 P CA 1.299 64.372 63.100 -0.045 0.000 0.795 159 P CB 0.156 31.866 31.700 0.016 0.000 0.775 160 Q N -1.717 118.055 119.800 -0.046 0.000 2.280 160 Q HA 0.336 4.673 4.340 -0.004 0.000 0.201 160 Q C 1.382 177.362 176.000 -0.033 0.000 0.890 160 Q CA 0.619 56.407 55.803 -0.025 0.000 0.947 160 Q CB -0.661 28.068 28.738 -0.015 0.000 1.081 160 Q HN 0.180 nan 8.270 nan 0.000 0.502 161 G N 0.256 109.029 108.800 -0.046 0.000 2.162 161 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.260 161 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.260 161 G C 0.003 174.871 174.900 -0.054 0.000 0.976 161 G CA 0.149 45.226 45.100 -0.038 0.000 0.655 161 G HN 0.280 nan 8.290 nan 0.000 0.533 162 K N 0.948 121.299 120.400 -0.082 0.000 2.258 162 K HA 0.403 4.721 4.320 -0.004 0.000 0.264 162 K C -2.377 174.159 176.600 -0.106 0.000 1.007 162 K CA -1.479 54.759 56.287 -0.082 0.000 0.941 162 K CB 0.698 33.149 32.500 -0.082 0.000 0.966 162 K HN 0.077 nan 8.250 nan 0.000 0.480 163 P HA 0.198 nan 4.420 nan 0.000 0.275 163 P C -0.790 176.463 177.300 -0.077 0.000 1.228 163 P CA -0.065 62.996 63.100 -0.066 0.000 0.786 163 P CB 0.621 32.299 31.700 -0.037 0.000 0.927 164 L N 2.873 124.049 121.223 -0.078 0.000 2.333 164 L HA 0.706 5.044 4.340 -0.004 0.000 0.263 164 L C 0.135 177.023 176.870 0.031 0.000 1.014 164 L CA -0.796 53.999 54.840 -0.075 0.000 0.820 164 L CB 1.985 43.936 42.059 -0.179 0.000 1.352 164 L HN 0.673 nan 8.230 nan 0.000 0.421 165 H N -0.858 118.192 119.070 -0.034 0.000 2.981 165 H HA 0.588 5.142 4.556 -0.004 0.000 0.327 165 H C -1.770 173.581 175.328 0.038 0.000 1.342 165 H CA -0.995 55.002 56.048 -0.086 0.000 1.123 165 H CB 1.235 30.901 29.762 -0.160 0.000 1.851 165 H HN 0.406 nan 8.280 nan 0.000 0.531 166 Y N -0.963 119.304 120.300 -0.055 0.000 2.509 166 Y HA 0.489 5.036 4.550 -0.004 0.000 0.341 166 Y C -0.169 175.790 175.900 0.098 0.000 1.038 166 Y CA -1.270 56.791 58.100 -0.065 0.000 1.089 166 Y CB 1.198 39.637 38.460 -0.034 0.000 1.241 166 Y HN 0.643 nan 8.280 nan 0.000 0.468 167 D N 0.741 121.247 120.400 0.177 0.000 2.367 167 D HA 0.076 4.713 4.640 -0.004 0.000 0.207 167 D C 0.018 176.369 176.300 0.085 0.000 1.034 167 D CA 0.630 54.700 54.000 0.115 0.000 0.861 167 D CB 0.641 41.513 40.800 0.120 0.000 0.943 167 D HN 0.613 nan 8.370 nan 0.000 0.515 168 R N 0.139 120.726 120.500 0.145 0.000 2.579 168 R HA 0.520 4.857 4.340 -0.004 0.000 0.260 168 R C -2.079 174.185 176.300 -0.061 0.000 1.103 168 R CA -0.463 55.631 56.100 -0.010 0.000 0.942 168 R CB 1.589 31.835 30.300 -0.091 0.000 1.251 168 R HN -0.080 nan 8.270 nan 0.000 0.450 169 A N 3.375 126.073 122.820 -0.204 0.000 2.365 169 A HA 0.748 5.065 4.320 -0.004 0.000 0.318 169 A C -1.852 175.472 177.584 -0.434 0.000 1.091 169 A CA -0.458 51.412 52.037 -0.279 0.000 0.763 169 A CB 1.011 19.902 19.000 -0.180 0.000 1.248 169 A HN 0.556 nan 8.150 nan 0.000 0.442 170 Y N -0.293 119.982 120.300 -0.042 0.000 2.499 170 Y HA 0.697 5.245 4.550 -0.004 0.000 0.347 170 Y C 0.533 176.393 175.900 -0.067 0.000 0.987 170 Y CA -0.623 57.455 58.100 -0.038 0.000 1.044 170 Y CB 2.607 41.040 38.460 -0.045 0.000 1.245 170 Y HN 0.575 nan 8.280 nan 0.000 0.461 171 T N 3.698 118.331 114.554 0.132 0.000 2.809 171 T HA 0.704 5.051 4.350 -0.004 0.000 0.284 171 T C -1.316 173.365 174.700 -0.032 0.000 0.992 171 T CA -0.380 61.733 62.100 0.022 0.000 0.957 171 T CB -0.071 68.807 68.868 0.016 0.000 0.942 171 T HN 0.394 nan 8.240 nan 0.000 0.439 172 I N 4.377 124.859 120.570 -0.148 0.000 2.389 172 I HA 0.539 4.707 4.170 -0.004 0.000 0.288 172 I C 0.734 176.602 176.117 -0.415 0.000 0.999 172 I CA -0.347 60.757 61.300 -0.327 0.000 1.129 172 I CB 1.959 39.623 38.000 -0.559 0.000 1.288 172 I HN 0.710 nan 8.210 nan 0.000 0.444 173 G N 4.298 112.967 108.800 -0.220 0.000 2.343 173 G HA2 0.535 4.492 3.960 -0.004 0.000 0.319 173 G HA3 0.535 4.492 3.960 -0.004 0.000 0.319 173 G C -0.910 173.860 174.900 -0.216 0.000 1.126 173 G CA -0.370 44.599 45.100 -0.218 0.000 0.889 173 G HN 0.592 nan 8.290 nan 0.000 0.457 174 E N 1.890 121.825 120.200 -0.442 0.000 2.158 174 E HA 0.499 4.847 4.350 -0.004 0.000 0.271 174 E C -1.319 175.038 176.600 -0.406 0.000 0.911 174 E CA -0.694 55.642 56.400 -0.106 0.000 0.767 174 E CB 0.975 30.751 29.700 0.126 0.000 1.120 174 E HN 0.268 nan 8.360 nan 0.000 0.405 175 F N 3.957 123.945 119.950 0.065 0.000 2.403 175 F HA 0.183 4.708 4.527 -0.005 0.000 0.355 175 F C -0.207 175.597 175.800 0.007 0.000 1.119 175 F CA -1.098 56.919 58.000 0.027 0.000 1.007 175 F CB 1.192 40.195 39.000 0.006 0.000 1.194 175 F HN 0.345 nan 8.300 nan 0.000 0.443 176 D N 5.065 125.528 120.400 0.104 0.000 2.325 176 D HA 0.266 4.904 4.640 -0.004 0.000 0.251 176 D C -0.394 175.856 176.300 -0.083 0.000 1.196 176 D CA -0.009 53.978 54.000 -0.022 0.000 0.866 176 D CB 1.175 41.984 40.800 0.015 0.000 1.101 176 D HN 0.372 nan 8.370 nan 0.000 0.476 177 L N 1.645 122.731 121.223 -0.229 0.000 2.334 177 L HA 0.384 4.722 4.340 -0.004 0.000 0.272 177 L C -0.622 175.980 176.870 -0.447 0.000 1.020 177 L CA -1.179 53.568 54.840 -0.155 0.000 0.812 177 L CB 1.075 43.102 42.059 -0.053 0.000 1.264 177 L HN 0.348 nan 8.230 nan 0.000 0.439 178 Y N 2.192 122.563 120.300 0.119 0.000 2.584 178 Y HA 0.360 4.907 4.550 -0.005 0.000 0.358 178 Y C -0.379 175.605 175.900 0.140 0.000 1.028 178 Y CA -0.734 57.441 58.100 0.124 0.000 1.148 178 Y CB 0.584 39.105 38.460 0.100 0.000 1.126 178 Y HN 0.243 nan 8.280 nan 0.000 0.658 179 I N 3.938 124.642 120.570 0.223 0.000 2.325 179 I HA 0.293 4.461 4.170 -0.004 0.000 0.291 179 I C -2.327 174.016 176.117 0.376 0.000 1.019 179 I CA -3.442 57.996 61.300 0.229 0.000 1.302 179 I CB 0.531 38.526 38.000 -0.009 0.000 1.401 179 I HN 0.199 nan 8.210 nan 0.000 0.485 180 P HA 0.276 nan 4.420 nan 0.000 0.272 180 P C -0.649 176.833 177.300 0.303 0.000 1.230 180 P CA -0.396 62.886 63.100 0.302 0.000 0.788 180 P CB 0.846 32.724 31.700 0.296 0.000 0.949 181 K N 0.553 121.040 120.400 0.146 0.000 2.267 181 K HA 0.664 4.982 4.320 -0.004 0.000 0.246 181 K C 0.418 177.020 176.600 0.004 0.000 0.954 181 K CA -0.862 55.429 56.287 0.007 0.000 0.824 181 K CB 1.860 34.279 32.500 -0.135 0.000 1.167 181 K HN 0.523 nan 8.250 nan 0.000 0.431 182 G N 0.810 109.593 108.800 -0.028 0.000 2.537 182 G HA2 0.224 4.182 3.960 -0.004 0.000 0.297 182 G HA3 0.224 4.182 3.960 -0.004 0.000 0.297 182 G C -1.824 173.057 174.900 -0.033 0.000 1.310 182 G CA -1.269 43.818 45.100 -0.022 0.000 1.027 182 G HN 0.302 nan 8.290 nan 0.000 0.505 183 P HA -0.076 nan 4.420 nan 0.000 0.218 183 P C 1.156 178.435 177.300 -0.035 0.000 1.148 183 P CA 1.474 64.559 63.100 -0.025 0.000 0.822 183 P CB 0.101 31.790 31.700 -0.017 0.000 0.784 184 D N -1.532 118.844 120.400 -0.040 0.000 2.378 184 D HA 0.010 4.647 4.640 -0.004 0.000 0.227 184 D C 1.461 177.722 176.300 -0.066 0.000 1.012 184 D CA 0.929 54.902 54.000 -0.045 0.000 0.905 184 D CB -1.115 39.661 40.800 -0.040 0.000 0.895 184 D HN 0.251 nan 8.370 nan 0.000 0.532 185 G N -0.147 108.603 108.800 -0.085 0.000 2.179 185 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.260 185 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.260 185 G C 0.136 174.915 174.900 -0.203 0.000 0.977 185 G CA 0.289 45.312 45.100 -0.130 0.000 0.641 185 G HN 0.501 nan 8.290 nan 0.000 0.533 186 K N -0.342 119.963 120.400 -0.159 0.000 2.098 186 K HA 0.532 4.850 4.320 -0.004 0.000 0.261 186 K C -0.130 176.369 176.600 -0.168 0.000 0.987 186 K CA -0.885 55.304 56.287 -0.164 0.000 0.916 186 K CB 0.829 33.290 32.500 -0.064 0.000 1.039 186 K HN 0.120 nan 8.250 nan 0.000 0.455 187 Y N 1.898 122.204 120.300 0.010 0.000 2.511 187 Y HA -0.021 4.528 4.550 -0.002 0.000 0.332 187 Y C 0.839 176.715 175.900 -0.040 0.000 1.177 187 Y CA 0.294 58.406 58.100 0.019 0.000 1.422 187 Y CB 0.356 38.852 38.460 0.060 0.000 1.271 187 Y HN 0.194 nan 8.280 nan 0.000 0.550 188 K N 2.332 122.788 120.400 0.094 0.000 2.270 188 K HA 0.086 4.404 4.320 -0.004 0.000 0.276 188 K C -0.826 175.602 176.600 -0.288 0.000 1.023 188 K CA -0.431 55.746 56.287 -0.183 0.000 0.955 188 K CB 0.626 32.917 32.500 -0.348 0.000 0.975 188 K HN 0.567 nan 8.250 nan 0.000 0.471 189 D N 2.148 122.330 120.400 -0.363 0.000 2.344 189 D HA 0.198 4.835 4.640 -0.004 0.000 0.239 189 D C -1.421 174.662 176.300 -0.361 0.000 1.064 189 D CA -0.455 53.400 54.000 -0.242 0.000 0.829 189 D CB 0.488 41.231 40.800 -0.096 0.000 1.129 189 D HN 0.219 nan 8.370 nan 0.000 0.506 190 Y N 1.522 121.852 120.300 0.050 0.000 2.360 190 Y HA 0.486 5.033 4.550 -0.005 0.000 0.337 190 Y C 1.297 177.224 175.900 0.045 0.000 1.039 190 Y CA -0.881 57.251 58.100 0.053 0.000 1.109 190 Y CB 2.159 40.663 38.460 0.073 0.000 1.201 190 Y HN 0.507 nan 8.280 nan 0.000 0.458 191 A N 1.630 124.560 122.820 0.185 0.000 2.014 191 A HA 0.049 4.366 4.320 -0.004 0.000 0.218 191 A C 0.918 178.572 177.584 0.117 0.000 1.163 191 A CA 1.601 53.707 52.037 0.115 0.000 0.652 191 A CB -0.528 18.522 19.000 0.083 0.000 0.808 191 A HN 0.721 nan 8.150 nan 0.000 0.449 192 T N -5.326 109.318 114.554 0.151 0.000 2.883 192 T HA 0.480 4.828 4.350 -0.004 0.000 0.296 192 T C 0.554 175.338 174.700 0.140 0.000 1.117 192 T CA -0.184 61.987 62.100 0.118 0.000 1.006 192 T CB 0.949 69.872 68.868 0.093 0.000 1.191 192 T HN 0.107 nan 8.240 nan 0.000 0.508 193 L N 1.690 122.989 121.223 0.127 0.000 2.046 193 L HA 0.198 4.536 4.340 -0.004 0.000 0.208 193 L C 2.771 179.809 176.870 0.280 0.000 1.077 193 L CA 2.576 57.528 54.840 0.186 0.000 0.747 193 L CB -1.361 40.766 42.059 0.113 0.000 0.896 193 L HN 0.953 nan 8.230 nan 0.000 0.432 194 A N -0.825 122.115 122.820 0.200 0.000 1.933 194 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 194 A C 2.150 179.757 177.584 0.038 0.000 1.175 194 A CA 1.845 53.968 52.037 0.145 0.000 0.628 194 A CB -0.659 18.390 19.000 0.081 0.000 0.814 194 A HN 0.625 nan 8.150 nan 0.000 0.444 195 E N 0.214 120.433 120.200 0.032 0.000 2.338 195 E HA -0.114 4.233 4.350 -0.004 0.000 0.197 195 E C 2.121 178.536 176.600 -0.307 0.000 1.007 195 E CA 1.055 57.445 56.400 -0.016 0.000 0.849 195 E CB -0.114 29.665 29.700 0.131 0.000 0.774 195 E HN 0.823 nan 8.360 nan 0.000 0.506 196 S N -0.255 115.179 115.700 -0.443 0.000 2.489 196 S HA -0.139 4.329 4.470 -0.004 0.000 0.228 196 S C 1.838 176.119 174.600 -0.532 0.000 0.995 196 S CA 0.114 57.751 58.200 -0.939 0.000 0.934 196 S CB -0.285 62.662 63.200 -0.422 0.000 0.771 196 S HN 0.361 nan 8.310 nan 0.000 0.522 197 Y N 3.090 123.048 120.300 -0.569 0.000 2.049 197 Y HA 0.032 4.580 4.550 -0.004 0.000 0.277 197 Y C 2.540 178.090 175.900 -0.582 0.000 1.143 197 Y CA 1.491 59.042 58.100 -0.915 0.000 1.115 197 Y CB -1.197 36.621 38.460 -1.070 0.000 0.975 197 Y HN 0.246 nan 8.280 nan 0.000 0.487 198 G N -0.028 108.501 108.800 -0.451 0.000 2.491 198 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.218 198 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.218 198 G C 1.369 176.059 174.900 -0.350 0.000 1.180 198 G CA 1.367 46.223 45.100 -0.407 0.000 0.774 198 G HN 0.457 nan 8.290 nan 0.000 0.562 199 D N -0.019 120.240 120.400 -0.235 0.000 2.144 199 D HA -0.058 4.580 4.640 -0.004 0.000 0.199 199 D C 2.767 178.999 176.300 -0.115 0.000 0.984 199 D CA 1.446 55.385 54.000 -0.101 0.000 0.834 199 D CB -0.621 40.215 40.800 0.060 0.000 0.955 199 D HN 0.251 nan 8.370 nan 0.000 0.465 200 T N 0.582 115.012 114.554 -0.206 0.000 2.746 200 T HA -0.090 4.257 4.350 -0.004 0.000 0.267 200 T C 2.269 176.844 174.700 -0.207 0.000 1.039 200 T CA 0.670 62.693 62.100 -0.130 0.000 1.142 200 T CB -0.307 68.506 68.868 -0.091 0.000 0.866 200 T HN -0.022 nan 8.240 nan 0.000 0.444 201 V N 1.691 121.347 119.914 -0.429 0.000 2.332 201 V HA -0.189 3.928 4.120 -0.004 0.000 0.248 201 V C 2.789 178.746 176.094 -0.229 0.000 1.055 201 V CA 1.510 63.571 62.300 -0.399 0.000 1.038 201 V CB -0.611 30.853 31.823 -0.599 0.000 0.651 201 V HN 0.393 nan 8.190 nan 0.000 0.450 202 Q N -0.282 119.408 119.800 -0.182 0.000 2.096 202 Q HA -0.137 4.201 4.340 -0.004 0.000 0.204 202 Q C 2.352 178.327 176.000 -0.042 0.000 0.982 202 Q CA 1.630 57.376 55.803 -0.096 0.000 0.850 202 Q CB -0.827 27.870 28.738 -0.069 0.000 0.901 202 Q HN 0.587 nan 8.270 nan 0.000 0.422 203 V N 0.821 120.734 119.914 -0.002 0.000 2.358 203 V HA -0.259 3.858 4.120 -0.004 0.000 0.246 203 V C 2.365 178.494 176.094 0.058 0.000 1.047 203 V CA 1.682 64.037 62.300 0.092 0.000 1.035 203 V CB -0.638 31.305 31.823 0.200 0.000 0.658 203 V HN 0.300 nan 8.190 nan 0.000 0.452 204 M N -0.367 119.160 119.600 -0.122 0.000 2.106 204 M HA -0.237 4.241 4.480 -0.004 0.000 0.259 204 M C 2.377 178.533 176.300 -0.241 0.000 1.068 204 M CA 1.984 57.011 55.300 -0.455 0.000 1.100 204 M CB -0.543 31.779 32.600 -0.462 0.000 1.351 204 M HN 0.181 nan 8.290 nan 0.000 0.404 205 R N -0.243 120.177 120.500 -0.134 0.000 2.237 205 R HA -0.090 4.247 4.340 -0.004 0.000 0.219 205 R C 2.228 178.510 176.300 -0.030 0.000 1.080 205 R CA 1.670 57.722 56.100 -0.081 0.000 0.995 205 R CB -0.683 29.575 30.300 -0.071 0.000 0.875 205 R HN 0.560 nan 8.270 nan 0.000 0.462 206 T N -1.495 113.061 114.554 0.003 0.000 3.035 206 T HA 0.011 4.358 4.350 -0.004 0.000 0.268 206 T C 1.202 175.943 174.700 0.069 0.000 1.109 206 T CA 0.541 62.667 62.100 0.042 0.000 1.119 206 T CB -0.164 68.746 68.868 0.071 0.000 0.900 206 T HN 0.319 nan 8.240 nan 0.000 0.503 207 L N -0.083 121.188 121.223 0.080 0.000 4.625 207 L HA -0.145 4.193 4.340 -0.004 0.000 0.428 207 L C -0.323 176.689 176.870 0.237 0.000 1.129 207 L CA 0.700 55.623 54.840 0.139 0.000 0.978 207 L CB -2.895 39.210 42.059 0.077 0.000 2.043 207 L HN 0.358 nan 8.230 nan 0.000 0.847 208 T N 0.551 115.263 114.554 0.263 0.000 2.821 208 T HA 0.500 4.848 4.350 -0.004 0.000 0.307 208 T C -2.216 172.571 174.700 0.144 0.000 1.034 208 T CA -1.120 61.083 62.100 0.171 0.000 0.953 208 T CB 1.674 70.604 68.868 0.102 0.000 0.968 208 T HN -0.118 nan 8.240 nan 0.000 0.462 209 P HA 0.177 nan 4.420 nan 0.000 0.275 209 P C 0.797 177.986 177.300 -0.185 0.000 1.228 209 P CA -0.406 62.425 63.100 -0.448 0.000 0.786 209 P CB 0.704 32.140 31.700 -0.441 0.000 0.927 210 S N 0.694 116.305 115.700 -0.148 0.000 2.425 210 S HA -0.006 4.461 4.470 -0.004 0.000 0.225 210 S C 0.500 174.897 174.600 -0.339 0.000 1.024 210 S CA 0.701 58.856 58.200 -0.075 0.000 0.951 210 S CB -0.554 62.730 63.200 0.140 0.000 0.796 210 S HN 0.510 nan 8.310 nan 0.000 0.498 211 H N -0.475 118.491 119.070 -0.172 0.000 3.012 211 H HA 0.570 5.124 4.556 -0.004 0.000 0.367 211 H C -1.429 173.806 175.328 -0.154 0.000 1.211 211 H CA -0.931 55.027 56.048 -0.151 0.000 1.139 211 H CB 1.767 31.430 29.762 -0.164 0.000 1.838 211 H HN 0.132 nan 8.280 nan 0.000 0.550 212 I N 2.716 123.287 120.570 0.001 0.000 2.497 212 I HA 0.218 4.385 4.170 -0.004 0.000 0.284 212 I C -0.288 175.821 176.117 -0.014 0.000 1.060 212 I CA -0.945 60.348 61.300 -0.011 0.000 1.071 212 I CB 1.912 39.883 38.000 -0.048 0.000 1.216 212 I HN 0.221 nan 8.210 nan 0.000 0.442 213 V N 2.007 121.968 119.914 0.077 0.000 2.769 213 V HA 0.608 4.726 4.120 -0.004 0.000 0.312 213 V C -0.686 175.590 176.094 0.302 0.000 1.061 213 V CA -0.699 61.645 62.300 0.073 0.000 0.931 213 V CB 2.138 33.988 31.823 0.044 0.000 1.010 213 V HN 0.331 nan 8.190 nan 0.000 0.433 214 F N 3.112 123.081 119.950 0.031 0.000 2.438 214 F HA 0.497 5.022 4.527 -0.004 0.000 0.356 214 F C 1.146 176.980 175.800 0.057 0.000 1.099 214 F CA -0.568 57.458 58.000 0.043 0.000 1.185 214 F CB 0.059 39.054 39.000 -0.008 0.000 1.115 214 F HN 0.854 nan 8.300 nan 0.000 0.526 215 N N 1.765 120.646 118.700 0.303 0.000 2.721 215 N HA -0.188 4.550 4.740 -0.004 0.000 0.249 215 N C 0.979 176.491 175.510 0.004 0.000 1.072 215 N CA 1.326 54.457 53.050 0.135 0.000 0.710 215 N CB -1.237 37.306 38.487 0.093 0.000 0.993 215 N HN 1.058 nan 8.380 nan 0.000 0.547 216 G N -1.807 106.955 108.800 -0.063 0.000 2.213 216 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.236 216 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.236 216 G C 0.014 174.842 174.900 -0.118 0.000 0.991 216 G CA 0.571 45.556 45.100 -0.191 0.000 0.629 216 G HN 0.701 nan 8.290 nan 0.000 0.517 217 K N -0.033 120.335 120.400 -0.053 0.000 2.562 217 K HA 0.532 4.850 4.320 -0.004 0.000 0.267 217 K C 0.030 176.603 176.600 -0.046 0.000 0.938 217 K CA -0.705 55.543 56.287 -0.065 0.000 0.840 217 K CB 2.059 34.522 32.500 -0.061 0.000 1.390 217 K HN 0.210 nan 8.250 nan 0.000 0.428 218 V N 2.811 122.692 119.914 -0.055 0.000 2.584 218 V HA 0.093 4.210 4.120 -0.004 0.000 0.303 218 V C 1.393 177.444 176.094 -0.071 0.000 1.035 218 V CA 1.881 64.141 62.300 -0.066 0.000 1.172 218 V CB 0.420 32.223 31.823 -0.034 0.000 0.896 218 V HN 1.099 nan 8.190 nan 0.000 0.486 219 G N 3.862 112.597 108.800 -0.108 0.000 2.155 219 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.257 219 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.257 219 G C 0.999 175.862 174.900 -0.062 0.000 0.983 219 G CA 0.541 45.578 45.100 -0.105 0.000 0.676 219 G HN 1.438 nan 8.290 nan 0.000 0.528 220 A N -0.495 122.307 122.820 -0.031 0.000 1.917 220 A HA 0.159 4.476 4.320 -0.004 0.000 0.219 220 A C 1.855 179.443 177.584 0.008 0.000 1.182 220 A CA 1.693 53.731 52.037 0.002 0.000 0.633 220 A CB -0.162 18.859 19.000 0.035 0.000 0.819 220 A HN 0.990 nan 8.150 nan 0.000 0.448 221 L N 0.937 122.168 121.223 0.014 0.000 3.084 221 L HA 0.222 4.559 4.340 -0.004 0.000 0.238 221 L C 0.285 177.133 176.870 -0.038 0.000 1.327 221 L CA -0.045 54.803 54.840 0.014 0.000 1.094 221 L CB -0.254 41.859 42.059 0.090 0.000 1.477 221 L HN 0.513 nan 8.230 nan 0.000 0.514 222 T N -4.556 109.968 114.554 -0.050 0.000 2.865 222 T HA 0.783 5.130 4.350 -0.004 0.000 0.294 222 T C 0.657 175.399 174.700 0.069 0.000 1.119 222 T CA 0.024 62.116 62.100 -0.014 0.000 1.007 222 T CB 2.475 71.240 68.868 -0.171 0.000 1.225 222 T HN 0.309 nan 8.240 nan 0.000 0.515 223 G N 1.262 110.148 108.800 0.144 0.000 2.622 223 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.307 223 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.307 223 G C 1.295 176.235 174.900 0.065 0.000 1.226 223 G CA 1.198 46.354 45.100 0.092 0.000 0.997 223 G HN 1.918 nan 8.290 nan 0.000 0.551 224 A N -0.133 122.714 122.820 0.045 0.000 2.121 224 A HA 0.083 4.401 4.320 -0.004 0.000 0.218 224 A C 1.860 179.464 177.584 0.034 0.000 1.154 224 A CA 2.054 54.113 52.037 0.037 0.000 0.679 224 A CB -0.306 18.712 19.000 0.030 0.000 0.795 224 A HN 0.620 nan 8.150 nan 0.000 0.458 225 N N 0.016 118.734 118.700 0.030 0.000 2.203 225 N HA 0.229 4.966 4.740 -0.004 0.000 0.207 225 N C 0.469 175.984 175.510 0.008 0.000 1.130 225 N CA 0.567 53.628 53.050 0.019 0.000 0.861 225 N CB 0.196 38.691 38.487 0.014 0.000 1.005 225 N HN 0.412 nan 8.380 nan 0.000 0.507 226 A N 1.412 124.252 122.820 0.033 0.000 2.587 226 A HA 0.111 4.429 4.320 -0.004 0.000 0.233 226 A C 0.780 178.339 177.584 -0.041 0.000 1.049 226 A CA 0.088 52.150 52.037 0.041 0.000 0.754 226 A CB 0.063 19.128 19.000 0.108 0.000 0.977 226 A HN 0.254 nan 8.150 nan 0.000 0.509 227 L N 1.420 122.566 121.223 -0.129 0.000 2.476 227 L HA 0.436 4.773 4.340 -0.004 0.000 0.264 227 L C 1.057 177.845 176.870 -0.137 0.000 1.224 227 L CA 0.140 54.768 54.840 -0.354 0.000 0.821 227 L CB 0.366 42.010 42.059 -0.692 0.000 1.101 227 L HN 0.920 nan 8.230 nan 0.000 0.488 228 T N -1.241 113.287 114.554 -0.042 0.000 2.903 228 T HA 0.870 5.217 4.350 -0.004 0.000 0.299 228 T C -0.699 174.069 174.700 0.114 0.000 1.093 228 T CA -0.510 61.619 62.100 0.049 0.000 1.002 228 T CB 2.318 71.233 68.868 0.077 0.000 1.127 228 T HN 0.931 nan 8.240 nan 0.000 0.488 229 A N 1.589 124.385 122.820 -0.041 0.000 2.564 229 A HA 0.831 5.149 4.320 -0.004 0.000 0.291 229 A C -1.634 175.886 177.584 -0.108 0.000 1.102 229 A CA -1.149 50.847 52.037 -0.068 0.000 0.660 229 A CB 1.283 20.170 19.000 -0.189 0.000 1.283 229 A HN 0.878 nan 8.150 nan 0.000 0.430 230 K N 0.140 120.520 120.400 -0.034 0.000 2.385 230 K HA 0.599 4.916 4.320 -0.004 0.000 0.248 230 K C -0.914 175.722 176.600 0.061 0.000 0.955 230 K CA -0.908 55.381 56.287 0.005 0.000 0.816 230 K CB 2.343 34.865 32.500 0.037 0.000 1.250 230 K HN 0.464 nan 8.250 nan 0.000 0.434 231 V N 1.935 121.901 119.914 0.085 0.000 2.644 231 V HA -0.006 4.111 4.120 -0.004 0.000 0.305 231 V C 1.373 177.522 176.094 0.091 0.000 1.053 231 V CA 2.016 64.391 62.300 0.126 0.000 1.186 231 V CB 0.164 32.052 31.823 0.108 0.000 0.895 231 V HN 1.172 nan 8.190 nan 0.000 0.490 232 G N 3.478 112.327 108.800 0.081 0.000 2.195 232 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.246 232 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.246 232 G C 0.141 175.076 174.900 0.060 0.000 0.984 232 G CA 0.270 45.399 45.100 0.048 0.000 0.633 232 G HN 0.789 nan 8.290 nan 0.000 0.525 233 E N 1.063 121.324 120.200 0.101 0.000 2.216 233 E HA 0.569 4.917 4.350 -0.004 0.000 0.279 233 E C -0.311 176.351 176.600 0.104 0.000 0.997 233 E CA -0.267 56.201 56.400 0.114 0.000 0.817 233 E CB 0.680 30.462 29.700 0.137 0.000 1.096 233 E HN 0.093 nan 8.360 nan 0.000 0.393 234 T N 3.404 117.989 114.554 0.052 0.000 2.744 234 T HA 0.307 4.655 4.350 -0.004 0.000 0.291 234 T C -0.450 174.304 174.700 0.089 0.000 0.957 234 T CA -0.593 61.502 62.100 -0.009 0.000 1.002 234 T CB 0.923 69.704 68.868 -0.145 0.000 0.919 234 T HN 0.204 nan 8.240 nan 0.000 0.468 235 V N 4.387 124.369 119.914 0.113 0.000 2.547 235 V HA 0.511 4.629 4.120 -0.004 0.000 0.299 235 V C -0.132 176.007 176.094 0.076 0.000 1.040 235 V CA -1.022 61.364 62.300 0.143 0.000 0.913 235 V CB 1.741 33.739 31.823 0.292 0.000 0.992 235 V HN 0.729 nan 8.190 nan 0.000 0.449 236 L N 5.683 126.884 121.223 -0.038 0.000 2.282 236 L HA 0.603 4.941 4.340 -0.004 0.000 0.288 236 L C -0.865 175.956 176.870 -0.081 0.000 1.033 236 L CA 0.171 54.912 54.840 -0.164 0.000 0.807 236 L CB 0.948 42.598 42.059 -0.681 0.000 1.209 236 L HN 0.558 nan 8.230 nan 0.000 0.423 237 L N 7.082 128.306 121.223 0.001 0.000 2.318 237 L HA 0.476 4.814 4.340 -0.004 0.000 0.277 237 L C -0.532 176.396 176.870 0.096 0.000 1.008 237 L CA -0.400 54.455 54.840 0.025 0.000 0.846 237 L CB 1.202 43.229 42.059 -0.053 0.000 1.220 237 L HN 0.586 nan 8.230 nan 0.000 0.423 238 I N 2.385 122.984 120.570 0.048 0.000 2.371 238 I HA 0.180 4.347 4.170 -0.004 0.000 0.290 238 I C -0.198 175.970 176.117 0.086 0.000 1.028 238 I CA -0.106 61.230 61.300 0.060 0.000 1.345 238 I CB 0.698 38.691 38.000 -0.011 0.000 1.407 238 I HN 0.541 nan 8.210 nan 0.000 0.501 239 H N 4.625 123.724 119.070 0.048 0.000 2.727 239 H HA 0.419 4.973 4.556 -0.004 0.000 0.330 239 H C -0.699 174.592 175.328 -0.063 0.000 0.986 239 H CA -0.500 55.554 56.048 0.011 0.000 1.251 239 H CB 1.128 30.961 29.762 0.119 0.000 1.493 239 H HN 0.644 nan 8.280 nan 0.000 0.515 240 S N 4.580 120.223 115.700 -0.094 0.000 2.475 240 S HA 0.411 4.878 4.470 -0.004 0.000 0.298 240 S C -0.602 173.895 174.600 -0.171 0.000 1.119 240 S CA -0.985 57.138 58.200 -0.128 0.000 1.085 240 S CB 2.182 65.256 63.200 -0.210 0.000 1.028 240 S HN 0.629 nan 8.310 nan 0.000 0.489 241 Q N 1.152 120.862 119.800 -0.150 0.000 2.444 241 Q HA 0.484 4.822 4.340 -0.004 0.000 0.251 241 Q C 0.074 175.965 176.000 -0.183 0.000 0.939 241 Q CA -0.431 55.252 55.803 -0.200 0.000 0.740 241 Q CB 1.552 30.221 28.738 -0.114 0.000 1.308 241 Q HN 0.949 nan 8.270 nan 0.000 0.461 242 A N 3.161 125.838 122.820 -0.238 0.000 2.167 242 A HA -0.029 4.289 4.320 -0.004 0.000 0.214 242 A C 1.215 178.716 177.584 -0.139 0.000 1.151 242 A CA 1.440 53.366 52.037 -0.185 0.000 0.735 242 A CB 0.166 19.028 19.000 -0.230 0.000 0.802 242 A HN 0.615 nan 8.150 nan 0.000 0.467 243 N N -1.775 116.862 118.700 -0.104 0.000 2.211 243 N HA 0.154 4.891 4.740 -0.004 0.000 0.216 243 N C 0.103 175.610 175.510 -0.005 0.000 1.240 243 N CA 0.013 53.038 53.050 -0.042 0.000 0.895 243 N CB 0.555 39.046 38.487 0.008 0.000 1.102 243 N HN 0.333 nan 8.380 nan 0.000 0.498 244 R N 0.165 120.651 120.500 -0.023 0.000 2.604 244 R HA 0.229 4.567 4.340 -0.004 0.000 0.270 244 R C -1.600 174.664 176.300 -0.060 0.000 1.052 244 R CA -0.628 55.471 56.100 -0.001 0.000 0.902 244 R CB 0.933 31.263 30.300 0.050 0.000 1.233 244 R HN 0.021 nan 8.270 nan 0.000 0.455 245 D N 1.274 121.635 120.400 -0.064 0.000 2.399 245 D HA 0.152 4.790 4.640 -0.004 0.000 0.241 245 D C -0.140 176.060 176.300 -0.166 0.000 1.133 245 D CA 0.677 54.552 54.000 -0.208 0.000 0.890 245 D CB 1.643 42.395 40.800 -0.081 0.000 1.201 245 D HN 0.422 nan 8.370 nan 0.000 0.432 246 T N -0.452 113.917 114.554 -0.310 0.000 2.816 246 T HA 0.555 4.902 4.350 -0.004 0.000 0.299 246 T C -1.468 173.094 174.700 -0.230 0.000 1.230 246 T CA -0.978 61.011 62.100 -0.185 0.000 1.007 246 T CB 1.120 69.910 68.868 -0.129 0.000 1.289 246 T HN 0.516 nan 8.240 nan 0.000 0.508 247 R N 1.779 122.187 120.500 -0.153 0.000 2.639 247 R HA 0.408 4.745 4.340 -0.004 0.000 0.273 247 R C -3.172 172.914 176.300 -0.357 0.000 1.732 247 R CA -1.768 54.262 56.100 -0.117 0.000 1.586 247 R CB 0.678 31.028 30.300 0.084 0.000 1.263 247 R HN 0.307 nan 8.270 nan 0.000 0.615 248 P HA 0.014 nan 4.420 nan 0.000 0.268 248 P C -1.004 175.625 177.300 -1.119 0.000 1.208 248 P CA 0.224 62.703 63.100 -1.036 0.000 0.777 248 P CB 0.431 31.368 31.700 -1.273 0.000 0.875 249 H N 0.990 119.544 119.070 -0.860 0.000 3.085 249 H HA 0.562 5.115 4.556 -0.004 0.000 0.356 249 H C -2.032 173.219 175.328 -0.128 0.000 1.178 249 H CA -0.848 54.901 56.048 -0.497 0.000 1.214 249 H CB 0.717 30.395 29.762 -0.140 0.000 1.881 249 H HN 0.191 nan 8.280 nan 0.000 0.538 250 L N 6.009 126.946 121.223 -0.478 0.000 2.276 250 L HA 0.463 4.800 4.340 -0.004 0.000 0.286 250 L C -1.006 175.610 176.870 -0.424 0.000 1.024 250 L CA -0.343 54.403 54.840 -0.156 0.000 0.826 250 L CB 0.440 42.475 42.059 -0.039 0.000 1.211 250 L HN 0.643 nan 8.230 nan 0.000 0.422 251 I N 6.299 126.855 120.570 -0.024 0.000 2.517 251 I HA 0.247 4.415 4.170 -0.004 0.000 0.285 251 I C 1.433 177.626 176.117 0.127 0.000 1.106 251 I CA 0.735 62.116 61.300 0.135 0.000 1.402 251 I CB 0.308 38.462 38.000 0.256 0.000 1.399 251 I HN 0.930 nan 8.210 nan 0.000 0.535 252 G N 4.208 113.047 108.800 0.065 0.000 2.179 252 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.260 252 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.260 252 G C 0.329 175.324 174.900 0.159 0.000 0.977 252 G CA -0.028 45.120 45.100 0.079 0.000 0.641 252 G HN 1.004 nan 8.290 nan 0.000 0.533 253 G N -1.632 107.117 108.800 -0.084 0.000 3.251 253 G HA2 0.787 4.745 3.960 -0.004 0.000 0.248 253 G HA3 0.787 4.745 3.960 -0.004 0.000 0.248 253 G C -0.910 173.461 174.900 -0.881 0.000 1.320 253 G CA -0.297 44.536 45.100 -0.444 0.000 0.982 253 G HN 0.582 nan 8.290 nan 0.000 0.575 254 H N -2.548 116.097 119.070 -0.707 0.000 2.966 254 H HA 0.550 5.104 4.556 -0.004 0.000 0.330 254 H C 0.052 175.239 175.328 -0.236 0.000 1.292 254 H CA -0.138 55.765 56.048 -0.242 0.000 1.127 254 H CB 1.739 31.456 29.762 -0.076 0.000 1.863 254 H HN 0.784 nan 8.280 nan 0.000 0.543 255 G N 0.314 109.125 108.800 0.018 0.000 2.457 255 G HA2 0.115 4.073 3.960 -0.004 0.000 0.316 255 G HA3 0.115 4.073 3.960 -0.004 0.000 0.316 255 G C -0.184 174.563 174.900 -0.254 0.000 1.030 255 G CA -0.345 44.522 45.100 -0.388 0.000 1.073 255 G HN 0.571 nan 8.290 nan 0.000 0.430 256 D N 2.067 122.373 120.400 -0.156 0.000 2.097 256 D HA -0.054 4.583 4.640 -0.004 0.000 0.195 256 D C 0.022 175.797 176.300 -0.876 0.000 0.989 256 D CA 1.230 54.969 54.000 -0.435 0.000 0.827 256 D CB 0.203 40.791 40.800 -0.354 0.000 0.966 256 D HN 0.590 nan 8.370 nan 0.000 0.456 257 W N -0.263 120.900 121.300 -0.228 0.000 2.830 257 W HA 0.512 5.170 4.660 -0.004 0.000 0.335 257 W C -1.188 175.040 176.519 -0.485 0.000 1.043 257 W CA -0.765 56.348 57.345 -0.386 0.000 1.239 257 W CB 1.653 30.895 29.460 -0.364 0.000 1.378 257 W HN -0.458 nan 8.180 nan 0.000 0.456 258 V N 2.809 122.494 119.914 -0.382 0.000 2.638 258 V HA 0.387 4.505 4.120 -0.004 0.000 0.306 258 V C -0.872 175.017 176.094 -0.342 0.000 1.052 258 V CA -0.942 61.129 62.300 -0.382 0.000 0.885 258 V CB 1.915 33.395 31.823 -0.571 0.000 0.999 258 V HN 0.567 nan 8.190 nan 0.000 0.424 259 W N 4.250 125.540 121.300 -0.018 0.000 2.243 259 W HA 0.297 4.954 4.660 -0.004 0.000 0.331 259 W C 1.248 177.754 176.519 -0.021 0.000 0.895 259 W CA -0.374 56.979 57.345 0.014 0.000 1.580 259 W CB 0.968 30.463 29.460 0.059 0.000 1.568 259 W HN 0.968 nan 8.180 nan 0.000 0.372 260 E N -0.317 119.972 120.200 0.148 0.000 2.150 260 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 260 E C 1.625 178.308 176.600 0.138 0.000 0.985 260 E CA 1.882 58.393 56.400 0.186 0.000 0.814 260 E CB -0.231 29.622 29.700 0.255 0.000 0.752 260 E HN 0.171 nan 8.360 nan 0.000 0.466 261 T N -3.104 111.515 114.554 0.108 0.000 3.129 261 T HA 0.307 4.655 4.350 -0.004 0.000 0.251 261 T C 1.494 176.158 174.700 -0.060 0.000 1.117 261 T CA 0.203 62.327 62.100 0.040 0.000 1.034 261 T CB 0.314 69.211 68.868 0.047 0.000 0.968 261 T HN 0.470 nan 8.240 nan 0.000 0.526 262 G N 1.633 110.405 108.800 -0.047 0.000 2.147 262 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.244 262 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.244 262 G C -0.237 174.280 174.900 -0.637 0.000 1.005 262 G CA -0.213 44.718 45.100 -0.282 0.000 0.713 262 G HN 0.550 nan 8.290 nan 0.000 0.515 263 K N -0.008 120.151 120.400 -0.403 0.000 2.507 263 K HA 0.513 4.831 4.320 -0.004 0.000 0.253 263 K C 0.374 176.834 176.600 -0.234 0.000 0.969 263 K CA -1.168 54.855 56.287 -0.441 0.000 0.908 263 K CB 0.772 33.141 32.500 -0.217 0.000 1.127 263 K HN -0.015 nan 8.250 nan 0.000 0.437 264 F N 0.878 120.655 119.950 -0.289 0.000 2.502 264 F HA -0.047 4.478 4.527 -0.004 0.000 0.298 264 F C 1.993 177.771 175.800 -0.036 0.000 1.111 264 F CA 0.440 58.184 58.000 -0.426 0.000 1.445 264 F CB -0.603 38.091 39.000 -0.510 0.000 1.081 264 F HN 0.621 nan 8.300 nan 0.000 0.558 265 A N -0.652 122.271 122.820 0.171 0.000 2.168 265 A HA -0.057 4.261 4.320 -0.004 0.000 0.215 265 A C 1.088 178.784 177.584 0.185 0.000 1.152 265 A CA 0.430 52.562 52.037 0.158 0.000 0.716 265 A CB -0.657 18.408 19.000 0.109 0.000 0.794 265 A HN 0.183 nan 8.150 nan 0.000 0.465 266 N N 1.083 119.932 118.700 0.249 0.000 2.509 266 N HA 0.315 5.052 4.740 -0.004 0.000 0.287 266 N C -2.966 172.727 175.510 0.306 0.000 1.121 266 N CA -1.436 51.756 53.050 0.236 0.000 0.977 266 N CB 0.694 39.307 38.487 0.210 0.000 1.167 266 N HN 0.122 nan 8.380 nan 0.000 0.476 267 P HA 0.142 nan 4.420 nan 0.000 0.268 267 P C -2.494 174.747 177.300 -0.098 0.000 1.204 267 P CA -0.769 62.373 63.100 0.070 0.000 0.768 267 P CB -0.002 31.718 31.700 0.033 0.000 0.842 268 P HA 0.174 nan 4.420 nan 0.000 0.276 268 P C -0.352 176.806 177.300 -0.237 0.000 1.244 268 P CA -0.168 62.494 63.100 -0.731 0.000 0.801 268 P CB 0.965 31.861 31.700 -1.340 0.000 1.006 269 Q N 0.701 120.369 119.800 -0.219 0.000 2.227 269 Q HA 0.334 4.671 4.340 -0.004 0.000 0.245 269 Q C 0.393 176.287 176.000 -0.176 0.000 0.926 269 Q CA -0.531 55.200 55.803 -0.120 0.000 0.895 269 Q CB 1.367 30.047 28.738 -0.096 0.000 1.230 269 Q HN 0.470 nan 8.270 nan 0.000 0.450 270 R N 0.312 120.666 120.500 -0.242 0.000 2.787 270 R HA 0.416 4.754 4.340 -0.004 0.000 0.271 270 R C -0.763 175.328 176.300 -0.349 0.000 0.993 270 R CA -0.674 55.117 56.100 -0.515 0.000 0.993 270 R CB 1.055 30.842 30.300 -0.855 0.000 1.155 270 R HN 0.516 nan 8.270 nan 0.000 0.486 271 D N 0.100 120.272 120.400 -0.380 0.000 3.068 271 D HA -0.139 4.499 4.640 -0.004 0.000 0.218 271 D C -0.332 175.933 176.300 -0.058 0.000 1.145 271 D CA 0.851 54.700 54.000 -0.253 0.000 0.896 271 D CB -1.054 39.595 40.800 -0.252 0.000 1.105 271 D HN 0.481 nan 8.370 nan 0.000 0.423 272 L N 1.178 122.387 121.223 -0.023 0.000 2.490 272 L HA 0.022 4.359 4.340 -0.004 0.000 0.274 272 L C 2.235 179.302 176.870 0.327 0.000 1.201 272 L CA 0.409 55.335 54.840 0.144 0.000 0.869 272 L CB 0.435 42.589 42.059 0.159 0.000 1.123 272 L HN 0.143 nan 8.230 nan 0.000 0.484 273 E N 0.963 121.350 120.200 0.312 0.000 2.060 273 E HA 0.009 4.357 4.350 -0.004 0.000 0.189 273 E C -0.137 176.701 176.600 0.397 0.000 0.974 273 E CA 0.532 57.120 56.400 0.312 0.000 0.808 273 E CB 0.266 30.090 29.700 0.207 0.000 0.768 273 E HN 0.600 nan 8.360 nan 0.000 0.453 274 T N 0.788 115.534 114.554 0.320 0.000 2.952 274 T HA 0.433 4.781 4.350 -0.004 0.000 0.305 274 T C -1.485 173.417 174.700 0.337 0.000 1.064 274 T CA -0.869 61.334 62.100 0.172 0.000 1.008 274 T CB 1.092 69.949 68.868 -0.018 0.000 1.078 274 T HN 0.389 nan 8.240 nan 0.000 0.459 275 W N 1.685 123.042 121.300 0.095 0.000 2.869 275 W HA 0.882 5.540 4.660 -0.004 0.000 0.345 275 W C -1.530 175.091 176.519 0.171 0.000 1.191 275 W CA -1.425 55.984 57.345 0.108 0.000 1.104 275 W CB 0.721 30.233 29.460 0.086 0.000 1.471 275 W HN 0.486 nan 8.180 nan 0.000 0.612 276 F N 2.744 122.819 119.950 0.209 0.000 2.539 276 F HA 0.496 5.021 4.527 -0.005 0.000 0.328 276 F C -1.030 174.819 175.800 0.081 0.000 1.148 276 F CA -1.936 56.101 58.000 0.063 0.000 0.940 276 F CB 0.885 39.918 39.000 0.055 0.000 1.194 276 F HN 0.144 nan 8.300 nan 0.000 0.438 277 I N 6.319 126.622 120.570 -0.445 0.000 2.307 277 I HA 0.331 4.499 4.170 -0.004 0.000 0.289 277 I C 0.212 175.936 176.117 -0.656 0.000 1.021 277 I CA -0.563 60.517 61.300 -0.367 0.000 1.224 277 I CB 0.999 38.875 38.000 -0.206 0.000 1.376 277 I HN 0.529 nan 8.210 nan 0.000 0.470 278 R N 3.526 123.748 120.500 -0.462 0.000 2.537 278 R HA 0.280 4.617 4.340 -0.004 0.000 0.280 278 R C 0.879 177.062 176.300 -0.196 0.000 1.058 278 R CA -0.158 55.735 56.100 -0.344 0.000 1.057 278 R CB 0.311 30.567 30.300 -0.074 0.000 0.973 278 R HN 0.815 nan 8.270 nan 0.000 0.438 279 G N 0.862 109.570 108.800 -0.153 0.000 2.224 279 G HA2 0.278 4.236 3.960 -0.004 0.000 0.239 279 G HA3 0.278 4.236 3.960 -0.004 0.000 0.239 279 G C 0.875 175.762 174.900 -0.021 0.000 1.240 279 G CA 0.251 45.305 45.100 -0.077 0.000 0.896 279 G HN 0.839 nan 8.290 nan 0.000 0.496 280 G N 0.274 109.072 108.800 -0.003 0.000 2.132 280 G HA2 0.126 4.083 3.960 -0.004 0.000 0.228 280 G HA3 0.126 4.083 3.960 -0.004 0.000 0.228 280 G C 0.358 175.359 174.900 0.169 0.000 1.000 280 G CA 0.737 45.908 45.100 0.117 0.000 0.693 280 G HN 2.237 nan 8.290 nan 0.000 0.515 281 S N -1.715 114.007 115.700 0.038 0.000 2.625 281 S HA 0.972 5.439 4.470 -0.004 0.000 0.271 281 S C -0.464 174.110 174.600 -0.043 0.000 1.161 281 S CA 0.220 58.437 58.200 0.029 0.000 0.820 281 S CB 2.013 65.215 63.200 0.003 0.000 1.137 281 S HN 2.012 nan 8.310 nan 0.000 0.470 282 A N 0.035 122.816 122.820 -0.065 0.000 2.386 282 A HA 0.960 5.277 4.320 -0.004 0.000 0.311 282 A C 0.158 177.699 177.584 -0.071 0.000 1.068 282 A CA -0.384 51.616 52.037 -0.062 0.000 0.743 282 A CB 1.232 20.181 19.000 -0.086 0.000 1.258 282 A HN 1.647 nan 8.150 nan 0.000 0.429 283 G N -0.594 108.221 108.800 0.026 0.000 2.685 283 G HA2 0.852 4.810 3.960 -0.004 0.000 0.298 283 G HA3 0.852 4.810 3.960 -0.004 0.000 0.298 283 G C -0.692 174.289 174.900 0.135 0.000 1.277 283 G CA -0.193 44.953 45.100 0.078 0.000 0.986 283 G HN 1.854 nan 8.290 nan 0.000 0.487 284 A N -1.164 121.771 122.820 0.193 0.000 2.459 284 A HA 0.885 5.202 4.320 -0.004 0.000 0.296 284 A C -0.524 177.212 177.584 0.253 0.000 1.039 284 A CA 0.035 52.213 52.037 0.235 0.000 0.698 284 A CB 1.509 20.667 19.000 0.263 0.000 1.261 284 A HN 2.116 nan 8.150 nan 0.000 0.405 285 A N 2.071 124.972 122.820 0.134 0.000 2.371 285 A HA 0.778 5.095 4.320 -0.004 0.000 0.311 285 A C -0.957 176.664 177.584 0.062 0.000 1.068 285 A CA -0.431 51.564 52.037 -0.070 0.000 0.744 285 A CB 0.869 19.611 19.000 -0.430 0.000 1.239 285 A HN 0.873 nan 8.150 nan 0.000 0.435 286 L N 1.791 123.077 121.223 0.105 0.000 2.322 286 L HA 0.604 4.942 4.340 -0.004 0.000 0.279 286 L C -0.885 176.039 176.870 0.090 0.000 1.036 286 L CA -0.666 54.255 54.840 0.134 0.000 0.807 286 L CB 1.408 43.621 42.059 0.258 0.000 1.226 286 L HN 0.762 nan 8.230 nan 0.000 0.433 287 Y N 0.856 121.083 120.300 -0.122 0.000 2.441 287 Y HA 0.368 4.916 4.550 -0.004 0.000 0.334 287 Y C -0.703 175.010 175.900 -0.311 0.000 1.061 287 Y CA -0.850 57.092 58.100 -0.262 0.000 1.032 287 Y CB 2.120 40.340 38.460 -0.400 0.000 1.266 287 Y HN 0.475 nan 8.280 nan 0.000 0.441 288 T N 7.343 121.342 114.554 -0.925 0.000 2.753 288 T HA 0.358 4.705 4.350 -0.004 0.000 0.297 288 T C -0.590 173.486 174.700 -1.040 0.000 0.981 288 T CA -0.237 61.452 62.100 -0.685 0.000 0.956 288 T CB -0.398 68.258 68.868 -0.353 0.000 0.936 288 T HN 0.342 nan 8.240 nan 0.000 0.463 289 F N 2.715 122.376 119.950 -0.482 0.000 2.572 289 F HA 0.178 4.703 4.527 -0.004 0.000 0.370 289 F C 1.723 177.428 175.800 -0.159 0.000 1.103 289 F CA 0.164 57.998 58.000 -0.277 0.000 1.286 289 F CB 0.690 39.634 39.000 -0.094 0.000 1.105 289 F HN 0.480 nan 8.300 nan 0.000 0.583 290 K N 1.351 121.813 120.400 0.103 0.000 2.450 290 K HA 0.169 4.487 4.320 -0.004 0.000 0.206 290 K C -0.170 176.478 176.600 0.080 0.000 1.148 290 K CA 0.037 56.357 56.287 0.055 0.000 1.014 290 K CB 0.816 33.310 32.500 -0.009 0.000 0.966 290 K HN 0.524 nan 8.250 nan 0.000 0.566 291 Q N 0.979 120.922 119.800 0.237 0.000 2.359 291 Q HA 0.364 4.701 4.340 -0.004 0.000 0.274 291 Q C -2.779 173.467 176.000 0.410 0.000 1.074 291 Q CA -2.022 53.896 55.803 0.192 0.000 0.810 291 Q CB 2.637 31.409 28.738 0.056 0.000 1.342 291 Q HN -0.045 nan 8.270 nan 0.000 0.427 292 P HA 0.578 nan 4.420 nan 0.000 0.278 292 P C -0.177 177.326 177.300 0.338 0.000 1.258 292 P CA 0.139 63.434 63.100 0.326 0.000 0.811 292 P CB 1.253 33.103 31.700 0.250 0.000 1.063 293 G N -1.154 107.788 108.800 0.237 0.000 2.351 293 G HA2 0.115 4.073 3.960 -0.004 0.000 0.353 293 G HA3 0.115 4.073 3.960 -0.004 0.000 0.353 293 G C -1.617 173.357 174.900 0.123 0.000 1.358 293 G CA -0.755 44.411 45.100 0.110 0.000 0.995 293 G HN 0.354 nan 8.290 nan 0.000 0.611 294 V N 1.395 121.320 119.914 0.020 0.000 2.368 294 V HA 0.460 4.577 4.120 -0.004 0.000 0.266 294 V C -0.098 176.005 176.094 0.015 0.000 1.045 294 V CA -0.482 61.842 62.300 0.041 0.000 0.899 294 V CB 0.023 31.795 31.823 -0.085 0.000 1.006 294 V HN 0.539 nan 8.190 nan 0.000 0.470 295 Y N 2.567 122.921 120.300 0.089 0.000 2.316 295 Y HA 0.618 5.165 4.550 -0.004 0.000 0.324 295 Y C 0.681 176.692 175.900 0.186 0.000 1.267 295 Y CA -0.319 57.878 58.100 0.162 0.000 1.311 295 Y CB 1.030 39.644 38.460 0.258 0.000 1.267 295 Y HN 0.675 nan 8.280 nan 0.000 0.516 296 A N 1.931 124.963 122.820 0.353 0.000 2.317 296 A HA 0.541 4.859 4.320 -0.004 0.000 0.327 296 A C -1.997 175.808 177.584 0.369 0.000 1.178 296 A CA -0.545 51.711 52.037 0.364 0.000 0.817 296 A CB 0.291 19.449 19.000 0.263 0.000 1.189 296 A HN 0.662 nan 8.150 nan 0.000 0.489 297 Y N 3.761 124.197 120.300 0.226 0.000 2.328 297 Y HA 0.594 5.142 4.550 -0.004 0.000 0.333 297 Y C -1.042 175.025 175.900 0.277 0.000 0.958 297 Y CA -1.302 56.926 58.100 0.212 0.000 1.167 297 Y CB 1.184 39.778 38.460 0.224 0.000 1.151 297 Y HN 0.803 nan 8.280 nan 0.000 0.470 298 L N 3.037 124.110 121.223 -0.251 0.000 2.671 298 L HA 0.538 4.876 4.340 -0.004 0.000 0.259 298 L C -1.340 175.396 176.870 -0.224 0.000 1.021 298 L CA -1.320 53.401 54.840 -0.199 0.000 0.871 298 L CB 1.148 43.032 42.059 -0.292 0.000 1.472 298 L HN 0.568 nan 8.230 nan 0.000 0.410 299 N N 0.557 119.161 118.700 -0.159 0.000 2.442 299 N HA 0.051 4.788 4.740 -0.004 0.000 0.265 299 N C 0.144 175.573 175.510 -0.135 0.000 1.138 299 N CA 0.238 53.208 53.050 -0.134 0.000 0.956 299 N CB 0.221 38.663 38.487 -0.074 0.000 1.067 299 N HN 0.813 nan 8.380 nan 0.000 0.474 300 H N 3.141 122.114 119.070 -0.161 0.000 2.607 300 H HA 0.047 4.600 4.556 -0.004 0.000 0.288 300 H C -0.337 174.939 175.328 -0.087 0.000 1.058 300 H CA 0.044 56.005 56.048 -0.144 0.000 1.178 300 H CB -0.153 29.473 29.762 -0.227 0.000 1.340 300 H HN 0.522 nan 8.280 nan 0.000 0.591 301 N N 1.490 120.204 118.700 0.025 0.000 2.439 301 N HA -0.013 4.724 4.740 -0.004 0.000 0.243 301 N C 1.122 176.613 175.510 -0.031 0.000 1.088 301 N CA -0.172 52.891 53.050 0.021 0.000 0.940 301 N CB 0.357 38.854 38.487 0.016 0.000 1.180 301 N HN 0.346 nan 8.380 nan 0.000 0.505 302 L N 3.597 124.805 121.223 -0.025 0.000 2.265 302 L HA -0.121 4.217 4.340 -0.004 0.000 0.215 302 L C 1.878 178.801 176.870 0.089 0.000 1.117 302 L CA 0.812 55.665 54.840 0.022 0.000 0.782 302 L CB -0.132 41.938 42.059 0.019 0.000 0.914 302 L HN 0.574 nan 8.230 nan 0.000 0.441 303 I N -0.310 120.277 120.570 0.028 0.000 2.233 303 I HA -0.229 3.939 4.170 -0.004 0.000 0.243 303 I C 2.400 178.509 176.117 -0.014 0.000 1.093 303 I CA 1.200 62.510 61.300 0.017 0.000 1.380 303 I CB -0.325 37.674 38.000 -0.001 0.000 1.067 303 I HN 0.230 nan 8.210 nan 0.000 0.413 304 E N 1.203 121.380 120.200 -0.040 0.000 2.118 304 E HA -0.242 4.105 4.350 -0.004 0.000 0.195 304 E C 2.267 178.779 176.600 -0.147 0.000 0.992 304 E CA 1.441 57.794 56.400 -0.078 0.000 0.804 304 E CB -0.192 29.470 29.700 -0.063 0.000 0.741 304 E HN 0.553 nan 8.360 nan 0.000 0.458 305 A N 0.784 123.493 122.820 -0.185 0.000 1.826 305 A HA -0.092 4.226 4.320 -0.004 0.000 0.214 305 A C 1.877 179.233 177.584 -0.380 0.000 1.212 305 A CA 1.019 52.828 52.037 -0.380 0.000 0.605 305 A CB -0.760 17.948 19.000 -0.487 0.000 0.861 305 A HN 0.147 nan 8.150 nan 0.000 0.447 306 F N -0.028 119.829 119.950 -0.154 0.000 2.234 306 F HA 0.005 4.529 4.527 -0.005 0.000 0.296 306 F C 2.593 178.333 175.800 -0.101 0.000 1.089 306 F CA 1.302 59.231 58.000 -0.119 0.000 1.343 306 F CB 0.007 38.948 39.000 -0.098 0.000 1.040 306 F HN 0.167 nan 8.300 nan 0.000 0.498 307 E N 0.027 120.275 120.200 0.080 0.000 2.086 307 E HA 0.032 4.379 4.350 -0.004 0.000 0.190 307 E C 2.272 178.842 176.600 -0.049 0.000 0.975 307 E CA 0.905 57.312 56.400 0.011 0.000 0.813 307 E CB -0.241 29.459 29.700 -0.000 0.000 0.768 307 E HN 0.365 nan 8.360 nan 0.000 0.457 308 L N -1.198 119.977 121.223 -0.080 0.000 2.513 308 L HA 0.250 4.587 4.340 -0.004 0.000 0.222 308 L C 1.352 178.159 176.870 -0.106 0.000 1.096 308 L CA 0.643 55.416 54.840 -0.111 0.000 0.857 308 L CB 0.363 42.357 42.059 -0.108 0.000 1.026 308 L HN 0.262 nan 8.230 nan 0.000 0.469 309 G N -0.028 108.676 108.800 -0.161 0.000 2.227 309 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.168 309 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.168 309 G C 0.362 175.020 174.900 -0.405 0.000 1.006 309 G CA -0.162 44.812 45.100 -0.209 0.000 0.684 309 G HN 0.286 nan 8.290 nan 0.000 0.489 310 A N 0.266 122.788 122.820 -0.497 0.000 3.056 310 A HA 0.905 5.222 4.320 -0.004 0.000 0.274 310 A C 0.619 177.423 177.584 -1.301 0.000 1.661 310 A CA 1.090 52.588 52.037 -0.899 0.000 1.363 310 A CB -0.603 18.152 19.000 -0.409 0.000 1.139 310 A HN 2.095 nan 8.150 nan 0.000 0.598 311 A N 0.391 122.376 122.820 -1.392 0.000 2.566 311 A HA 0.808 5.125 4.320 -0.004 0.000 0.297 311 A C -0.092 177.189 177.584 -0.505 0.000 1.059 311 A CA 0.082 51.599 52.037 -0.867 0.000 0.691 311 A CB 0.871 19.459 19.000 -0.687 0.000 1.282 311 A HN 1.535 nan 8.150 nan 0.000 0.401 312 G N -0.259 108.518 108.800 -0.038 0.000 3.015 312 G HA2 0.706 4.663 3.960 -0.004 0.000 0.281 312 G HA3 0.706 4.663 3.960 -0.004 0.000 0.281 312 G C -1.195 173.746 174.900 0.068 0.000 1.386 312 G CA -0.566 44.545 45.100 0.019 0.000 0.959 312 G HN 0.855 nan 8.290 nan 0.000 0.522 313 H N -1.413 117.738 119.070 0.135 0.000 2.679 313 H HA 0.602 5.155 4.556 -0.004 0.000 0.367 313 H C -0.693 174.697 175.328 0.103 0.000 1.162 313 H CA -0.739 55.386 56.048 0.128 0.000 1.181 313 H CB 2.710 32.522 29.762 0.083 0.000 1.693 313 H HN 0.193 nan 8.280 nan 0.000 0.538 314 I N 2.167 122.905 120.570 0.281 0.000 2.468 314 I HA 0.204 4.372 4.170 -0.004 0.000 0.285 314 I C -0.665 175.527 176.117 0.125 0.000 1.039 314 I CA -0.656 60.721 61.300 0.129 0.000 1.074 314 I CB 1.910 39.970 38.000 0.099 0.000 1.228 314 I HN 0.349 nan 8.210 nan 0.000 0.436 315 K N 6.175 126.605 120.400 0.049 0.000 2.234 315 K HA 0.621 4.938 4.320 -0.004 0.000 0.277 315 K C -1.393 175.194 176.600 -0.022 0.000 1.038 315 K CA -0.390 55.925 56.287 0.047 0.000 0.888 315 K CB 1.345 33.869 32.500 0.041 0.000 1.091 315 K HN 0.430 nan 8.250 nan 0.000 0.467 316 V N 4.808 124.724 119.914 0.003 0.000 2.444 316 V HA 0.266 4.384 4.120 -0.004 0.000 0.294 316 V C -0.481 175.631 176.094 0.030 0.000 1.022 316 V CA -0.928 61.315 62.300 -0.095 0.000 0.850 316 V CB 1.544 33.230 31.823 -0.228 0.000 0.992 316 V HN 0.803 nan 8.190 nan 0.000 0.426 317 E N 2.649 122.857 120.200 0.013 0.000 2.283 317 E HA 0.828 5.175 4.350 -0.004 0.000 0.271 317 E C 0.443 177.087 176.600 0.074 0.000 1.031 317 E CA 0.050 56.481 56.400 0.052 0.000 0.868 317 E CB 2.131 31.855 29.700 0.039 0.000 1.094 317 E HN 1.001 nan 8.360 nan 0.000 0.401 318 G N 1.019 109.874 108.800 0.092 0.000 2.340 318 G HA2 0.008 3.965 3.960 -0.004 0.000 0.282 318 G HA3 0.008 3.965 3.960 -0.004 0.000 0.282 318 G C -1.323 173.653 174.900 0.126 0.000 1.312 318 G CA -1.004 44.154 45.100 0.098 0.000 0.942 318 G HN 0.274 nan 8.290 nan 0.000 0.495 319 K N 0.118 120.590 120.400 0.120 0.000 2.156 319 K HA 0.293 4.611 4.320 -0.004 0.000 0.271 319 K C -0.210 176.502 176.600 0.186 0.000 0.995 319 K CA -0.646 55.730 56.287 0.147 0.000 0.890 319 K CB 1.956 34.518 32.500 0.105 0.000 1.073 319 K HN 0.526 nan 8.250 nan 0.000 0.454 320 W N 3.774 125.107 121.300 0.056 0.000 2.190 320 W HA 0.044 4.701 4.660 -0.004 0.000 0.330 320 W C -0.422 176.130 176.519 0.056 0.000 1.299 320 W CA 0.278 57.659 57.345 0.060 0.000 1.215 320 W CB 0.735 30.223 29.460 0.046 0.000 1.147 320 W HN 0.503 nan 8.180 nan 0.000 0.563 321 N N 4.321 122.611 118.700 -0.683 0.000 2.511 321 N HA 0.042 4.779 4.740 -0.004 0.000 0.249 321 N C 0.115 175.339 175.510 -0.476 0.000 0.971 321 N CA -0.130 52.663 53.050 -0.428 0.000 0.938 321 N CB 0.791 39.077 38.487 -0.336 0.000 1.131 321 N HN 0.313 nan 8.380 nan 0.000 0.505 322 D N 1.676 122.029 120.400 -0.078 0.000 2.312 322 D HA -0.104 4.533 4.640 -0.004 0.000 0.211 322 D C 0.987 177.308 176.300 0.034 0.000 0.964 322 D CA 0.673 54.736 54.000 0.105 0.000 0.877 322 D CB 0.326 41.236 40.800 0.185 0.000 0.924 322 D HN 0.659 nan 8.370 nan 0.000 0.515 323 D N -0.238 120.149 120.400 -0.021 0.000 2.117 323 D HA -0.075 4.563 4.640 -0.004 0.000 0.198 323 D C 2.119 178.400 176.300 -0.032 0.000 0.982 323 D CA 0.739 54.730 54.000 -0.016 0.000 0.828 323 D CB 0.037 40.823 40.800 -0.024 0.000 0.967 323 D HN 0.119 nan 8.370 nan 0.000 0.464 324 L N -1.050 120.117 121.223 -0.093 0.000 2.056 324 L HA 0.057 4.395 4.340 -0.004 0.000 0.207 324 L C 1.123 177.963 176.870 -0.050 0.000 1.078 324 L CA 0.542 55.326 54.840 -0.093 0.000 0.749 324 L CB -0.084 41.874 42.059 -0.169 0.000 0.901 324 L HN 0.200 nan 8.230 nan 0.000 0.433 325 M N -0.675 118.888 119.600 -0.061 0.000 2.365 325 M HA 0.330 4.807 4.480 -0.004 0.000 0.287 325 M C -1.651 174.853 176.300 0.341 0.000 1.154 325 M CA -0.525 54.856 55.300 0.135 0.000 0.941 325 M CB 2.216 34.943 32.600 0.211 0.000 1.704 325 M HN -0.223 nan 8.290 nan 0.000 0.479 326 K N 3.016 123.588 120.400 0.287 0.000 2.513 326 K HA 0.289 4.607 4.320 -0.004 0.000 0.251 326 K C -1.497 175.203 176.600 0.167 0.000 0.939 326 K CA -0.524 55.931 56.287 0.280 0.000 0.793 326 K CB 2.398 35.015 32.500 0.195 0.000 1.241 326 K HN 0.833 nan 8.250 nan 0.000 0.431 327 Q N 5.809 125.676 119.800 0.112 0.000 2.300 327 Q HA 0.059 4.397 4.340 -0.004 0.000 0.262 327 Q C 0.710 176.735 176.000 0.042 0.000 1.109 327 Q CA -0.243 55.588 55.803 0.048 0.000 0.905 327 Q CB 0.480 29.211 28.738 -0.012 0.000 1.280 327 Q HN 0.616 nan 8.270 nan 0.000 0.426 328 I N 2.767 123.363 120.570 0.044 0.000 2.233 328 I HA -0.102 4.065 4.170 -0.004 0.000 0.243 328 I C 0.436 176.566 176.117 0.021 0.000 1.093 328 I CA 1.539 62.861 61.300 0.036 0.000 1.380 328 I CB -0.388 37.634 38.000 0.037 0.000 1.067 328 I HN 0.541 nan 8.210 nan 0.000 0.413 329 K N 0.455 120.864 120.400 0.016 0.000 2.443 329 K HA 0.616 4.933 4.320 -0.004 0.000 0.252 329 K C -0.628 175.972 176.600 0.000 0.000 0.933 329 K CA -0.492 55.799 56.287 0.007 0.000 0.792 329 K CB 2.831 35.336 32.500 0.007 0.000 1.185 329 K HN 0.009 nan 8.250 nan 0.000 0.425 330 A N 3.302 126.118 122.820 -0.008 0.000 2.313 330 A HA 0.403 4.721 4.320 -0.004 0.000 0.261 330 A C -2.181 175.395 177.584 -0.012 0.000 1.090 330 A CA -1.137 50.891 52.037 -0.015 0.000 0.807 330 A CB -0.552 18.433 19.000 -0.024 0.000 1.055 330 A HN 0.432 nan 8.150 nan 0.000 0.492 331 P HA 0.310 nan 4.420 nan 0.000 0.258 331 P C -0.427 176.866 177.300 -0.012 0.000 1.172 331 P CA 1.094 64.186 63.100 -0.013 0.000 0.762 331 P CB 0.333 32.023 31.700 -0.017 0.000 0.764 332 A N 4.423 127.238 122.820 -0.009 0.000 2.610 332 A HA 0.681 4.998 4.320 -0.004 0.000 0.291 332 A C -2.714 174.867 177.584 -0.007 0.000 1.086 332 A CA -1.259 50.773 52.037 -0.008 0.000 0.677 332 A CB -0.212 18.784 19.000 -0.007 0.000 1.278 332 A HN 0.330 nan 8.150 nan 0.000 0.414 333 P HA 0.325 nan 4.420 nan 0.000 0.266 333 P C -0.609 176.688 177.300 -0.004 0.000 1.193 333 P CA 0.110 63.207 63.100 -0.006 0.000 0.770 333 P CB 0.148 31.845 31.700 -0.005 0.000 0.836 334 I N 4.160 124.728 120.570 -0.004 0.000 2.533 334 I HA 0.094 4.261 4.170 -0.004 0.000 0.284 334 I C -1.685 174.430 176.117 -0.002 0.000 1.109 334 I CA -1.685 59.613 61.300 -0.003 0.000 1.412 334 I CB 0.035 38.033 38.000 -0.003 0.000 1.396 334 I HN 0.267 nan 8.210 nan 0.000 0.543 335 P HA 0.222 nan 4.420 nan 0.000 0.271 335 P C -0.483 176.816 177.300 -0.001 0.000 1.216 335 P CA -0.295 62.804 63.100 -0.001 0.000 0.776 335 P CB 0.581 32.281 31.700 -0.000 0.000 0.881 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535