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 2jfc_1_E DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGLSGTLMVL 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 0.000 176.221 176.300 -0.132 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 2 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 3 A N 3.096 125.744 122.820 -0.286 0.000 2.024 3 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 3 A C 1.510 178.911 177.584 -0.304 0.000 1.164 3 A CA 1.901 53.590 52.037 -0.580 0.000 0.643 3 A CB -0.323 17.901 19.000 -1.293 0.000 0.806 3 A HN 0.623 nan 8.150 nan 0.000 0.451 4 D N -0.466 119.842 120.400 -0.152 0.000 2.218 4 D HA 0.039 4.678 4.640 -0.001 0.000 0.204 4 D C 1.861 178.176 176.300 0.026 0.000 0.976 4 D CA 1.797 55.785 54.000 -0.020 0.000 0.853 4 D CB -0.043 40.733 40.800 -0.041 0.000 0.939 4 D HN 0.547 nan 8.370 nan 0.000 0.481 5 K N 0.124 120.512 120.400 -0.021 0.000 2.397 5 K HA 0.289 4.609 4.320 -0.001 0.000 0.202 5 K C 0.440 177.038 176.600 -0.004 0.000 1.022 5 K CA -0.045 56.238 56.287 -0.007 0.000 1.141 5 K CB -0.525 31.963 32.500 -0.020 0.000 0.857 5 K HN 0.136 nan 8.250 nan 0.000 0.514 6 L N 1.036 122.244 121.223 -0.026 0.000 2.399 6 L HA 0.376 4.715 4.340 -0.001 0.000 0.265 6 L C -2.251 174.622 176.870 0.006 0.000 1.089 6 L CA -2.386 52.423 54.840 -0.052 0.000 0.802 6 L CB 1.564 43.541 42.059 -0.137 0.000 1.180 6 L HN 0.059 nan 8.230 nan 0.000 0.454 7 P HA 0.032 nan 4.420 nan 0.000 0.265 7 P C -1.129 176.148 177.300 -0.038 0.000 1.193 7 P CA 0.277 63.389 63.100 0.021 0.000 0.765 7 P CB 0.269 31.962 31.700 -0.011 0.000 0.823 8 H N 1.170 120.198 119.070 -0.070 0.000 2.481 8 H HA 0.372 4.927 4.556 -0.001 0.000 0.333 8 H C -0.263 175.011 175.328 -0.090 0.000 1.066 8 H CA -0.318 55.679 56.048 -0.085 0.000 1.209 8 H CB 1.427 31.137 29.762 -0.087 0.000 1.445 8 H HN 0.292 nan 8.280 nan 0.000 0.488 9 T N 3.983 118.510 114.554 -0.044 0.000 2.861 9 T HA 0.255 4.604 4.350 -0.001 0.000 0.287 9 T C -0.026 174.578 174.700 -0.160 0.000 1.003 9 T CA -0.996 61.052 62.100 -0.086 0.000 0.977 9 T CB 1.885 70.694 68.868 -0.097 0.000 0.996 9 T HN 0.391 nan 8.240 nan 0.000 0.448 10 K N 1.900 122.211 120.400 -0.148 0.000 2.201 10 K HA 0.620 4.939 4.320 -0.001 0.000 0.278 10 K C -0.804 175.642 176.600 -0.256 0.000 1.027 10 K CA -0.700 55.463 56.287 -0.206 0.000 0.909 10 K CB 1.494 33.919 32.500 -0.125 0.000 1.062 10 K HN 0.249 nan 8.250 nan 0.000 0.465 11 V N 2.580 122.243 119.914 -0.417 0.000 2.459 11 V HA 0.170 4.289 4.120 -0.001 0.000 0.295 11 V C -0.094 175.856 176.094 -0.240 0.000 1.029 11 V CA -0.729 61.332 62.300 -0.397 0.000 0.874 11 V CB 1.931 33.353 31.823 -0.669 0.000 0.985 11 V HN 0.759 nan 8.190 nan 0.000 0.438 12 T N 6.674 121.146 114.554 -0.137 0.000 2.729 12 T HA 0.493 4.842 4.350 -0.001 0.000 0.296 12 T C 0.024 174.723 174.700 -0.002 0.000 0.928 12 T CA -0.120 61.957 62.100 -0.038 0.000 1.045 12 T CB 0.244 69.109 68.868 -0.005 0.000 0.902 12 T HN 0.322 nan 8.240 nan 0.000 0.500 13 L N 3.673 124.937 121.223 0.068 0.000 2.436 13 L HA 0.579 4.918 4.340 -0.001 0.000 0.265 13 L C 0.511 177.470 176.870 0.148 0.000 1.168 13 L CA -0.643 54.281 54.840 0.141 0.000 0.815 13 L CB 0.698 42.857 42.059 0.166 0.000 1.109 13 L HN 0.422 nan 8.230 nan 0.000 0.462 14 V N -0.296 119.733 119.914 0.191 0.000 2.864 14 V HA 0.837 4.956 4.120 -0.001 0.000 0.314 14 V C 0.029 176.206 176.094 0.138 0.000 1.073 14 V CA -0.960 61.431 62.300 0.152 0.000 0.956 14 V CB 1.651 33.566 31.823 0.155 0.000 1.023 14 V HN 0.823 nan 8.190 nan 0.000 0.435 15 A N 3.973 126.860 122.820 0.111 0.000 2.440 15 A HA 0.688 5.007 4.320 -0.001 0.000 0.251 15 A C -2.204 175.442 177.584 0.104 0.000 1.089 15 A CA -1.161 50.935 52.037 0.099 0.000 0.779 15 A CB -0.656 18.391 19.000 0.078 0.000 1.022 15 A HN 0.856 nan 8.150 nan 0.000 0.492 16 P HA 0.057 nan 4.420 nan 0.000 0.267 16 P C -1.814 175.541 177.300 0.092 0.000 1.201 16 P CA -0.668 62.489 63.100 0.095 0.000 0.775 16 P CB 0.115 31.863 31.700 0.080 0.000 0.854 17 P HA -0.008 nan 4.420 nan 0.000 0.249 17 P C -0.040 177.405 177.300 0.242 0.000 1.229 17 P CA 0.681 63.866 63.100 0.142 0.000 0.788 17 P CB 0.402 32.155 31.700 0.088 0.000 1.072 18 Q N 0.176 120.093 119.800 0.196 0.000 2.382 18 Q HA 0.313 4.652 4.340 -0.001 0.000 0.229 18 Q C -0.039 176.029 176.000 0.113 0.000 1.006 18 Q CA -0.300 55.597 55.803 0.156 0.000 0.916 18 Q CB 1.211 30.027 28.738 0.131 0.000 1.235 18 Q HN -0.074 nan 8.270 nan 0.000 0.512 19 V N 1.558 121.518 119.914 0.078 0.000 2.604 19 V HA 0.165 4.284 4.120 -0.001 0.000 0.305 19 V C 0.155 176.309 176.094 0.100 0.000 1.043 19 V CA -0.964 61.373 62.300 0.062 0.000 0.888 19 V CB 1.547 33.377 31.823 0.012 0.000 0.995 19 V HN 0.863 nan 8.190 nan 0.000 0.429 20 H N 3.309 122.480 119.070 0.169 0.000 2.948 20 H HA 0.149 4.704 4.556 -0.001 0.000 0.351 20 H C -2.606 172.875 175.328 0.255 0.000 1.079 20 H CA -1.529 54.627 56.048 0.181 0.000 1.407 20 H CB 0.183 30.054 29.762 0.181 0.000 1.373 20 H HN 0.320 nan 8.280 nan 0.000 0.605 21 P HA 0.034 nan 4.420 nan 0.000 0.265 21 P C -0.298 177.167 177.300 0.275 0.000 1.193 21 P CA 0.780 63.978 63.100 0.162 0.000 0.765 21 P CB 0.301 32.071 31.700 0.118 0.000 0.823 22 H N -0.326 118.789 119.070 0.075 0.000 3.014 22 H HA 0.428 4.983 4.556 -0.001 0.000 0.337 22 H C -1.116 174.258 175.328 0.077 0.000 1.320 22 H CA -0.906 55.204 56.048 0.103 0.000 1.128 22 H CB 1.004 30.794 29.762 0.047 0.000 1.862 22 H HN 0.317 nan 8.280 nan 0.000 0.536 23 E N 0.604 120.944 120.200 0.234 0.000 2.319 23 E HA 0.134 4.483 4.350 -0.001 0.000 0.268 23 E C 0.334 177.109 176.600 0.291 0.000 1.050 23 E CA -0.413 56.072 56.400 0.142 0.000 0.878 23 E CB 2.248 31.998 29.700 0.084 0.000 1.066 23 E HN 0.551 nan 8.360 nan 0.000 0.406 24 Q N 0.633 120.496 119.800 0.104 0.000 2.080 24 Q HA 0.168 4.507 4.340 -0.001 0.000 0.195 24 Q C 0.123 176.238 176.000 0.192 0.000 0.989 24 Q CA 0.203 56.066 55.803 0.100 0.000 0.838 24 Q CB 0.042 28.663 28.738 -0.196 0.000 0.915 24 Q HN 0.562 nan 8.270 nan 0.000 0.482 25 A N 0.817 123.671 122.820 0.057 0.000 2.363 25 A HA 0.427 4.746 4.320 -0.001 0.000 0.270 25 A C -0.284 177.269 177.584 -0.051 0.000 1.121 25 A CA 0.143 52.189 52.037 0.014 0.000 0.800 25 A CB 0.820 19.816 19.000 -0.006 0.000 1.052 25 A HN 0.199 nan 8.150 nan 0.000 0.493 26 T N 0.819 115.290 114.554 -0.140 0.000 2.912 26 T HA 0.398 4.747 4.350 -0.001 0.000 0.299 26 T C 0.464 175.085 174.700 -0.132 0.000 1.052 26 T CA -0.635 61.358 62.100 -0.180 0.000 0.996 26 T CB 1.077 69.730 68.868 -0.359 0.000 1.070 26 T HN 0.611 nan 8.240 nan 0.000 0.465 27 K N 1.617 121.960 120.400 -0.094 0.000 2.459 27 K HA 0.197 4.516 4.320 -0.001 0.000 0.193 27 K C 0.586 177.144 176.600 -0.069 0.000 1.030 27 K CA 0.073 56.319 56.287 -0.069 0.000 1.026 27 K CB 0.264 32.733 32.500 -0.051 0.000 0.809 27 K HN 0.386 nan 8.250 nan 0.000 0.504 28 S N 0.320 115.966 115.700 -0.091 0.000 2.601 28 S HA 0.337 4.806 4.470 -0.001 0.000 0.271 28 S C 0.489 175.047 174.600 -0.070 0.000 1.305 28 S CA -0.890 57.266 58.200 -0.074 0.000 1.022 28 S CB 1.592 64.746 63.200 -0.078 0.000 0.940 28 S HN 0.339 nan 8.310 nan 0.000 0.525 29 G N 0.967 109.741 108.800 -0.044 0.000 2.535 29 G HA2 0.532 4.491 3.960 -0.001 0.000 0.303 29 G HA3 0.532 4.491 3.960 -0.001 0.000 0.303 29 G C -2.891 171.999 174.900 -0.017 0.000 1.237 29 G CA -1.635 43.449 45.100 -0.027 0.000 0.986 29 G HN 0.421 nan 8.290 nan 0.000 0.494 30 P HA 0.183 nan 4.420 nan 0.000 0.264 30 P C -0.458 176.854 177.300 0.021 0.000 1.183 30 P CA 0.481 63.599 63.100 0.030 0.000 0.763 30 P CB 0.545 32.287 31.700 0.070 0.000 0.807 31 K N 1.079 121.488 120.400 0.014 0.000 2.395 31 K HA 0.533 4.852 4.320 -0.001 0.000 0.247 31 K C -1.107 175.453 176.600 -0.065 0.000 0.973 31 K CA -1.098 55.160 56.287 -0.047 0.000 0.828 31 K CB 1.976 34.442 32.500 -0.057 0.000 1.272 31 K HN 0.026 nan 8.250 nan 0.000 0.439 32 V N 2.679 122.440 119.914 -0.256 0.000 2.385 32 V HA 0.176 4.295 4.120 -0.001 0.000 0.269 32 V C -0.441 175.491 176.094 -0.270 0.000 1.043 32 V CA -0.718 61.380 62.300 -0.337 0.000 0.906 32 V CB 1.076 32.402 31.823 -0.828 0.000 0.995 32 V HN 0.400 nan 8.190 nan 0.000 0.467 33 V N 5.291 125.089 119.914 -0.193 0.000 2.370 33 V HA 0.355 4.474 4.120 -0.001 0.000 0.279 33 V C 0.174 176.044 176.094 -0.374 0.000 1.029 33 V CA -0.646 61.487 62.300 -0.279 0.000 0.870 33 V CB 1.283 32.974 31.823 -0.221 0.000 0.984 33 V HN 0.885 nan 8.190 nan 0.000 0.451 34 E N 4.489 124.428 120.200 -0.436 0.000 2.156 34 E HA 0.589 4.939 4.350 -0.001 0.000 0.279 34 E C -1.363 174.928 176.600 -0.516 0.000 0.965 34 E CA -0.213 56.000 56.400 -0.311 0.000 0.789 34 E CB 1.475 31.089 29.700 -0.143 0.000 1.098 34 E HN 0.544 nan 8.360 nan 0.000 0.397 35 F N 0.564 120.468 119.950 -0.077 0.000 2.561 35 F HA 0.441 4.968 4.527 -0.001 0.000 0.321 35 F C 0.464 176.245 175.800 -0.033 0.000 1.065 35 F CA -0.891 57.069 58.000 -0.067 0.000 0.934 35 F CB 2.276 41.230 39.000 -0.077 0.000 1.215 35 F HN 0.186 nan 8.300 nan 0.000 0.471 36 T N 2.615 117.275 114.554 0.178 0.000 2.861 36 T HA 0.745 5.094 4.350 -0.001 0.000 0.287 36 T C -0.979 173.791 174.700 0.118 0.000 1.003 36 T CA -0.570 61.603 62.100 0.122 0.000 0.977 36 T CB 0.827 69.740 68.868 0.075 0.000 0.996 36 T HN 0.595 nan 8.240 nan 0.000 0.448 37 M N 2.865 122.532 119.600 0.112 0.000 2.518 37 M HA 0.457 4.936 4.480 -0.001 0.000 0.300 37 M C -0.878 175.506 176.300 0.140 0.000 1.175 37 M CA -0.774 54.605 55.300 0.131 0.000 0.890 37 M CB 2.933 35.613 32.600 0.134 0.000 1.710 37 M HN 0.612 nan 8.290 nan 0.000 0.453 38 T N 2.608 117.238 114.554 0.127 0.000 2.809 38 T HA 0.550 4.899 4.350 -0.001 0.000 0.284 38 T C -0.272 174.446 174.700 0.031 0.000 0.992 38 T CA -0.530 61.614 62.100 0.075 0.000 0.957 38 T CB 0.906 69.803 68.868 0.049 0.000 0.942 38 T HN 0.406 nan 8.240 nan 0.000 0.439 39 I N 2.951 123.492 120.570 -0.048 0.000 2.618 39 I HA 0.144 4.314 4.170 -0.001 0.000 0.284 39 I C 0.823 176.835 176.117 -0.175 0.000 1.146 39 I CA 0.363 61.522 61.300 -0.235 0.000 1.425 39 I CB 0.427 38.157 38.000 -0.451 0.000 1.383 39 I HN 0.566 nan 8.210 nan 0.000 0.562 40 E N 6.504 126.582 120.200 -0.202 0.000 2.220 40 E HA 0.288 4.637 4.350 -0.001 0.000 0.256 40 E C -1.114 175.379 176.600 -0.177 0.000 0.881 40 E CA -0.645 55.671 56.400 -0.141 0.000 0.766 40 E CB 0.962 30.612 29.700 -0.083 0.000 1.187 40 E HN 0.514 nan 8.360 nan 0.000 0.419 41 E N 4.176 124.288 120.200 -0.145 0.000 2.289 41 E HA 0.225 4.575 4.350 -0.001 0.000 0.278 41 E C -0.614 175.930 176.600 -0.093 0.000 1.032 41 E CA -0.099 56.218 56.400 -0.138 0.000 0.854 41 E CB 1.031 30.674 29.700 -0.095 0.000 1.046 41 E HN 0.353 nan 8.360 nan 0.000 0.409 42 K N 1.737 122.079 120.400 -0.096 0.000 2.562 42 K HA 0.349 4.669 4.320 -0.001 0.000 0.267 42 K C -1.168 175.398 176.600 -0.057 0.000 0.938 42 K CA -1.082 55.166 56.287 -0.065 0.000 0.840 42 K CB 1.609 34.069 32.500 -0.065 0.000 1.390 42 K HN 0.158 nan 8.250 nan 0.000 0.428 43 K N 3.143 123.525 120.400 -0.030 0.000 2.297 43 K HA 0.266 4.585 4.320 -0.001 0.000 0.286 43 K C -0.888 175.689 176.600 -0.038 0.000 1.053 43 K CA -0.152 56.124 56.287 -0.019 0.000 0.940 43 K CB 0.607 33.111 32.500 0.008 0.000 1.019 43 K HN 0.617 nan 8.250 nan 0.000 0.475 44 M N 3.651 123.218 119.600 -0.055 0.000 2.465 44 M HA 0.254 4.733 4.480 -0.001 0.000 0.316 44 M C -0.822 175.430 176.300 -0.081 0.000 1.121 44 M CA -1.209 54.047 55.300 -0.073 0.000 0.934 44 M CB 2.286 34.824 32.600 -0.102 0.000 1.692 44 M HN 0.177 nan 8.290 nan 0.000 0.444 45 V N 3.969 123.839 119.914 -0.074 0.000 2.488 45 V HA 0.150 4.269 4.120 -0.001 0.000 0.277 45 V C 0.792 176.821 176.094 -0.109 0.000 1.046 45 V CA 0.008 62.259 62.300 -0.082 0.000 0.986 45 V CB 0.698 32.489 31.823 -0.054 0.000 0.989 45 V HN 0.901 nan 8.190 nan 0.000 0.475 46 I N 0.554 121.028 120.570 -0.159 0.000 4.181 46 I HA 0.444 4.613 4.170 -0.001 0.000 0.331 46 I C 0.266 176.281 176.117 -0.169 0.000 1.312 46 I CA -0.027 61.153 61.300 -0.200 0.000 1.146 46 I CB 0.523 38.330 38.000 -0.322 0.000 1.074 46 I HN 0.654 nan 8.210 nan 0.000 0.402 47 D N -0.893 119.433 120.400 -0.124 0.000 2.664 47 D HA 0.185 4.824 4.640 -0.001 0.000 0.292 47 D C -0.682 175.606 176.300 -0.019 0.000 1.214 47 D CA -0.685 53.288 54.000 -0.046 0.000 0.932 47 D CB 0.366 41.178 40.800 0.020 0.000 1.420 47 D HN -0.056 nan 8.370 nan 0.000 0.471 48 D N -0.373 120.031 120.400 0.006 0.000 2.504 48 D HA 0.112 4.751 4.640 -0.001 0.000 0.243 48 D C 0.266 176.579 176.300 0.023 0.000 1.203 48 D CA 0.153 54.159 54.000 0.010 0.000 0.847 48 D CB 0.376 41.184 40.800 0.013 0.000 0.973 48 D HN 0.342 nan 8.370 nan 0.000 0.490 49 K N -1.004 119.414 120.400 0.029 0.000 2.521 49 K HA 0.207 4.526 4.320 -0.001 0.000 0.213 49 K C 0.975 177.594 176.600 0.032 0.000 1.223 49 K CA 0.102 56.415 56.287 0.044 0.000 1.013 49 K CB 1.820 34.371 32.500 0.085 0.000 1.017 49 K HN 0.095 nan 8.250 nan 0.000 0.591 50 G N 2.154 110.960 108.800 0.009 0.000 2.132 50 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 50 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 50 G C 0.051 174.942 174.900 -0.014 0.000 0.989 50 G CA 0.166 45.263 45.100 -0.005 0.000 0.676 50 G HN 0.195 nan 8.290 nan 0.000 0.522 51 T N 1.976 116.513 114.554 -0.028 0.000 2.902 51 T HA 0.471 4.820 4.350 -0.001 0.000 0.301 51 T C 0.932 175.552 174.700 -0.134 0.000 1.012 51 T CA 0.994 63.046 62.100 -0.080 0.000 1.151 51 T CB 1.047 69.796 68.868 -0.199 0.000 0.946 51 T HN 0.956 nan 8.240 nan 0.000 0.542 52 T N 1.320 115.818 114.554 -0.094 0.000 2.895 52 T HA 0.670 5.019 4.350 -0.001 0.000 0.283 52 T C -0.588 174.069 174.700 -0.071 0.000 1.014 52 T CA -1.103 60.952 62.100 -0.076 0.000 1.037 52 T CB 1.332 70.187 68.868 -0.021 0.000 1.006 52 T HN 0.357 nan 8.240 nan 0.000 0.468 53 L N 1.764 122.944 121.223 -0.071 0.000 2.329 53 L HA 0.461 4.801 4.340 -0.001 0.000 0.279 53 L C -0.197 176.681 176.870 0.014 0.000 1.014 53 L CA -0.489 54.334 54.840 -0.028 0.000 0.814 53 L CB 1.771 43.777 42.059 -0.088 0.000 1.257 53 L HN 0.601 nan 8.230 nan 0.000 0.424 54 Q N 4.461 124.312 119.800 0.084 0.000 2.381 54 Q HA 0.408 4.747 4.340 -0.001 0.000 0.243 54 Q C -0.362 175.626 176.000 -0.020 0.000 1.154 54 Q CA 0.065 55.906 55.803 0.062 0.000 0.899 54 Q CB 0.781 29.599 28.738 0.133 0.000 1.396 54 Q HN 0.765 nan 8.270 nan 0.000 0.485 55 A N 3.575 126.345 122.820 -0.084 0.000 2.282 55 A HA 0.833 5.153 4.320 -0.001 0.000 0.319 55 A C -0.202 177.249 177.584 -0.221 0.000 1.121 55 A CA -0.552 51.390 52.037 -0.158 0.000 0.836 55 A CB 0.919 19.820 19.000 -0.165 0.000 1.146 55 A HN 0.694 nan 8.150 nan 0.000 0.494 56 M N 1.518 120.942 119.600 -0.292 0.000 2.263 56 M HA 0.467 4.946 4.480 -0.001 0.000 0.295 56 M C -0.551 175.533 176.300 -0.360 0.000 1.028 56 M CA -0.348 54.734 55.300 -0.362 0.000 0.921 56 M CB 2.477 34.788 32.600 -0.482 0.000 1.601 56 M HN 0.827 nan 8.290 nan 0.000 0.440 57 T N -0.978 113.358 114.554 -0.362 0.000 2.903 57 T HA 0.713 5.062 4.350 -0.001 0.000 0.299 57 T C -0.926 173.573 174.700 -0.336 0.000 1.093 57 T CA -0.693 61.236 62.100 -0.284 0.000 1.002 57 T CB 1.229 70.000 68.868 -0.163 0.000 1.127 57 T HN 0.309 nan 8.240 nan 0.000 0.488 58 F N 2.440 122.360 119.950 -0.051 0.000 2.421 58 F HA 0.406 4.932 4.527 -0.001 0.000 0.358 58 F C 1.189 176.992 175.800 0.005 0.000 1.115 58 F CA -0.269 57.730 58.000 -0.003 0.000 1.160 58 F CB 0.267 39.330 39.000 0.104 0.000 1.123 58 F HN 0.726 nan 8.300 nan 0.000 0.508 59 N N 2.069 120.857 118.700 0.147 0.000 2.800 59 N HA -0.202 4.537 4.740 -0.001 0.000 0.250 59 N C 1.016 176.555 175.510 0.049 0.000 1.078 59 N CA 1.342 54.451 53.050 0.098 0.000 0.804 59 N CB -1.285 37.280 38.487 0.130 0.000 1.135 59 N HN 1.071 nan 8.380 nan 0.000 0.565 60 G N -2.226 106.578 108.800 0.005 0.000 2.176 60 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.253 60 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.253 60 G C 0.003 174.886 174.900 -0.028 0.000 0.979 60 G CA 1.001 46.087 45.100 -0.023 0.000 0.641 60 G HN 1.476 nan 8.290 nan 0.000 0.530 61 S N -0.806 114.890 115.700 -0.007 0.000 2.566 61 S HA 0.855 5.325 4.470 -0.001 0.000 0.298 61 S C -0.434 174.134 174.600 -0.054 0.000 1.083 61 S CA -0.813 57.378 58.200 -0.016 0.000 0.978 61 S CB 2.240 65.461 63.200 0.035 0.000 1.073 61 S HN 0.369 nan 8.310 nan 0.000 0.491 62 M N 3.117 122.638 119.600 -0.130 0.000 2.181 62 M HA 0.455 4.934 4.480 -0.001 0.000 0.323 62 M C -2.495 173.797 176.300 -0.013 0.000 1.004 62 M CA -2.093 53.052 55.300 -0.259 0.000 0.941 62 M CB 2.305 34.455 32.600 -0.750 0.000 1.579 62 M HN 0.552 nan 8.290 nan 0.000 0.427 63 P HA 0.193 nan 4.420 nan 0.000 0.277 63 P C 0.093 177.496 177.300 0.172 0.000 1.271 63 P CA -0.221 63.067 63.100 0.313 0.000 0.795 63 P CB 0.373 32.227 31.700 0.256 0.000 1.101 64 G N 0.495 109.424 108.800 0.215 0.000 2.690 64 G HA2 0.231 4.190 3.960 -0.001 0.000 0.239 64 G HA3 0.231 4.190 3.960 -0.001 0.000 0.239 64 G C -2.223 172.790 174.900 0.189 0.000 1.233 64 G CA -0.744 44.514 45.100 0.264 0.000 0.847 64 G HN 0.427 nan 8.290 nan 0.000 0.588 65 P HA 0.137 nan 4.420 nan 0.000 0.272 65 P C -0.055 177.353 177.300 0.179 0.000 1.230 65 P CA -0.063 63.136 63.100 0.165 0.000 0.788 65 P CB 0.590 32.384 31.700 0.157 0.000 0.949 66 T N 2.656 117.293 114.554 0.138 0.000 2.794 66 T HA 0.311 4.660 4.350 -0.001 0.000 0.296 66 T C 0.154 174.926 174.700 0.120 0.000 0.949 66 T CA -0.024 62.141 62.100 0.108 0.000 1.101 66 T CB -0.133 68.754 68.868 0.032 0.000 0.905 66 T HN 0.128 nan 8.240 nan 0.000 0.516 67 L N 4.457 125.699 121.223 0.032 0.000 2.282 67 L HA 0.488 4.827 4.340 -0.001 0.000 0.288 67 L C -0.282 176.601 176.870 0.021 0.000 1.033 67 L CA -0.302 54.454 54.840 -0.140 0.000 0.807 67 L CB 1.491 43.117 42.059 -0.723 0.000 1.209 67 L HN 0.386 nan 8.230 nan 0.000 0.423 68 V N 4.651 124.742 119.914 0.295 0.000 2.409 68 V HA 0.746 4.865 4.120 -0.001 0.000 0.291 68 V C -0.019 176.202 176.094 0.212 0.000 1.020 68 V CA -0.679 61.636 62.300 0.024 0.000 0.848 68 V CB 1.756 33.289 31.823 -0.483 0.000 0.990 68 V HN 0.563 nan 8.190 nan 0.000 0.430 69 V N 1.859 121.811 119.914 0.064 0.000 3.119 69 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 69 V C -0.860 175.167 176.094 -0.112 0.000 1.259 69 V CA -0.897 61.453 62.300 0.085 0.000 1.067 69 V CB 2.186 34.067 31.823 0.097 0.000 1.123 69 V HN 0.803 nan 8.190 nan 0.000 0.463 70 H N -0.440 118.656 119.070 0.044 0.000 2.567 70 H HA 0.535 5.090 4.556 -0.001 0.000 0.345 70 H C -0.247 175.085 175.328 0.007 0.000 1.169 70 H CA -0.336 55.730 56.048 0.031 0.000 1.227 70 H CB 1.350 31.127 29.762 0.024 0.000 1.607 70 H HN 0.897 nan 8.280 nan 0.000 0.534 71 E N 0.794 121.069 120.200 0.125 0.000 2.480 71 E HA 0.120 4.469 4.350 -0.001 0.000 0.258 71 E C 0.498 177.110 176.600 0.021 0.000 0.984 71 E CA 1.031 57.466 56.400 0.058 0.000 0.930 71 E CB 0.056 29.798 29.700 0.071 0.000 0.936 71 E HN 0.954 nan 8.360 nan 0.000 0.466 72 G N 4.173 112.938 108.800 -0.057 0.000 2.232 72 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 72 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 72 G C 0.024 174.822 174.900 -0.169 0.000 0.996 72 G CA 0.053 45.091 45.100 -0.104 0.000 0.626 72 G HN 0.616 nan 8.290 nan 0.000 0.509 73 D N -0.062 120.266 120.400 -0.120 0.000 2.360 73 D HA 0.521 5.160 4.640 -0.001 0.000 0.242 73 D C 0.032 176.147 176.300 -0.308 0.000 1.184 73 D CA 0.291 54.235 54.000 -0.094 0.000 0.930 73 D CB 0.314 41.105 40.800 -0.015 0.000 1.161 73 D HN 0.211 nan 8.370 nan 0.000 0.447 74 Y N -0.481 119.704 120.300 -0.192 0.000 2.360 74 Y HA 0.349 4.898 4.550 -0.001 0.000 0.337 74 Y C 0.292 175.965 175.900 -0.378 0.000 1.039 74 Y CA -0.866 57.057 58.100 -0.295 0.000 1.109 74 Y CB 1.292 39.602 38.460 -0.251 0.000 1.201 74 Y HN -0.071 nan 8.280 nan 0.000 0.458 75 V N 3.680 123.246 119.914 -0.579 0.000 2.407 75 V HA 0.292 4.411 4.120 -0.001 0.000 0.278 75 V C -0.415 175.391 176.094 -0.479 0.000 1.037 75 V CA -0.697 61.241 62.300 -0.603 0.000 0.900 75 V CB 1.309 32.425 31.823 -1.177 0.000 0.983 75 V HN 0.747 nan 8.190 nan 0.000 0.459 76 Q N 4.281 123.980 119.800 -0.168 0.000 2.394 76 Q HA 0.574 4.913 4.340 -0.001 0.000 0.261 76 Q C -1.515 174.503 176.000 0.029 0.000 1.023 76 Q CA -0.580 55.176 55.803 -0.077 0.000 0.720 76 Q CB 1.629 30.341 28.738 -0.042 0.000 1.241 76 Q HN 0.717 nan 8.270 nan 0.000 0.483 77 L N 3.085 124.335 121.223 0.044 0.000 2.307 77 L HA 0.580 4.919 4.340 -0.001 0.000 0.284 77 L C -0.880 176.055 176.870 0.109 0.000 1.023 77 L CA 0.101 55.012 54.840 0.118 0.000 0.810 77 L CB 2.141 44.288 42.059 0.147 0.000 1.231 77 L HN 0.502 nan 8.230 nan 0.000 0.423 78 T N 6.216 120.832 114.554 0.102 0.000 2.733 78 T HA 0.400 4.750 4.350 -0.001 0.000 0.294 78 T C -0.511 174.253 174.700 0.106 0.000 0.956 78 T CA -0.102 62.052 62.100 0.090 0.000 0.987 78 T CB 0.507 69.414 68.868 0.065 0.000 0.920 78 T HN 0.435 nan 8.240 nan 0.000 0.470 79 L N 6.178 127.470 121.223 0.116 0.000 2.257 79 L HA 0.532 4.871 4.340 -0.001 0.000 0.290 79 L C -0.679 176.255 176.870 0.108 0.000 1.044 79 L CA -0.304 54.616 54.840 0.134 0.000 0.810 79 L CB 0.792 42.951 42.059 0.167 0.000 1.193 79 L HN 0.381 nan 8.230 nan 0.000 0.425 80 V N 4.945 124.917 119.914 0.097 0.000 2.394 80 V HA 0.415 4.534 4.120 -0.001 0.000 0.282 80 V C -0.146 175.987 176.094 0.064 0.000 1.031 80 V CA -0.653 61.690 62.300 0.072 0.000 0.881 80 V CB 1.358 33.216 31.823 0.058 0.000 0.982 80 V HN 0.773 nan 8.190 nan 0.000 0.451 81 N N 6.703 125.444 118.700 0.068 0.000 2.707 81 N HA 0.424 5.164 4.740 -0.001 0.000 0.235 81 N C -2.838 172.705 175.510 0.055 0.000 1.028 81 N CA -2.047 51.047 53.050 0.074 0.000 0.906 81 N CB 1.564 40.128 38.487 0.128 0.000 1.131 81 N HN 0.285 nan 8.380 nan 0.000 0.509 82 P HA 0.096 nan 4.420 nan 0.000 0.270 82 P C 0.253 177.569 177.300 0.027 0.000 1.223 82 P CA -0.157 62.959 63.100 0.027 0.000 0.785 82 P CB 0.685 32.395 31.700 0.017 0.000 0.923 83 A N 1.732 124.565 122.820 0.021 0.000 2.178 83 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 83 A C 1.729 179.322 177.584 0.015 0.000 1.157 83 A CA 2.055 54.103 52.037 0.018 0.000 0.689 83 A CB -1.714 17.294 19.000 0.015 0.000 0.787 83 A HN 0.651 nan 8.150 nan 0.000 0.465 84 T N -1.957 112.605 114.554 0.013 0.000 3.035 84 T HA -0.006 4.343 4.350 -0.001 0.000 0.268 84 T C 0.763 175.469 174.700 0.010 0.000 1.109 84 T CA 0.333 62.439 62.100 0.009 0.000 1.119 84 T CB -0.371 68.500 68.868 0.005 0.000 0.900 84 T HN 0.319 nan 8.240 nan 0.000 0.503 85 N N 1.039 119.750 118.700 0.017 0.000 2.445 85 N HA 0.596 5.335 4.740 -0.001 0.000 0.264 85 N C 0.849 176.372 175.510 0.022 0.000 1.227 85 N CA 0.154 53.220 53.050 0.027 0.000 0.963 85 N CB 1.276 39.802 38.487 0.065 0.000 1.188 85 N HN 0.301 nan 8.380 nan 0.000 0.491 86 A N 0.003 122.833 122.820 0.017 0.000 2.259 86 A HA 0.263 4.582 4.320 -0.001 0.000 0.213 86 A C 0.080 177.651 177.584 -0.022 0.000 1.209 86 A CA 0.439 52.478 52.037 0.004 0.000 0.910 86 A CB 0.246 19.253 19.000 0.012 0.000 0.946 86 A HN 0.446 nan 8.150 nan 0.000 0.497 87 M N 0.474 120.039 119.600 -0.058 0.000 2.598 87 M HA 0.468 4.948 4.480 -0.001 0.000 0.317 87 M C -2.991 173.107 176.300 -0.337 0.000 1.179 87 M CA -3.068 52.126 55.300 -0.176 0.000 0.936 87 M CB 1.142 33.593 32.600 -0.248 0.000 1.713 87 M HN -0.116 nan 8.290 nan 0.000 0.460 88 P HA 0.414 nan 4.420 nan 0.000 0.279 88 P C -1.076 175.893 177.300 -0.551 0.000 1.252 88 P CA 0.050 62.971 63.100 -0.298 0.000 0.811 88 P CB 1.102 32.713 31.700 -0.148 0.000 1.035 89 H N 0.275 119.358 119.070 0.022 0.000 2.990 89 H HA 0.446 5.001 4.556 -0.001 0.000 0.343 89 H C -0.052 175.295 175.328 0.031 0.000 1.270 89 H CA -0.280 55.784 56.048 0.026 0.000 1.118 89 H CB 2.142 31.908 29.762 0.006 0.000 1.861 89 H HN 0.564 nan 8.280 nan 0.000 0.544 90 N N -0.889 117.931 118.700 0.199 0.000 3.439 90 N HA 0.462 5.202 4.740 -0.001 0.000 0.313 90 N C -1.771 173.856 175.510 0.194 0.000 1.598 90 N CA -0.744 52.399 53.050 0.155 0.000 0.830 90 N CB 1.824 40.364 38.487 0.088 0.000 1.849 90 N HN 0.332 nan 8.380 nan 0.000 0.598 91 V N -0.306 119.687 119.914 0.130 0.000 2.733 91 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 91 V C -1.871 174.187 176.094 -0.059 0.000 1.084 91 V CA -0.560 61.767 62.300 0.044 0.000 0.905 91 V CB 1.658 33.465 31.823 -0.026 0.000 1.010 91 V HN 0.908 nan 8.190 nan 0.000 0.424 92 D N 5.758 126.026 120.400 -0.221 0.000 2.414 92 D HA 0.376 5.015 4.640 -0.001 0.000 0.232 92 D C -1.099 174.993 176.300 -0.348 0.000 1.070 92 D CA -0.143 53.711 54.000 -0.243 0.000 0.839 92 D CB 0.966 41.561 40.800 -0.343 0.000 1.079 92 D HN 0.279 nan 8.370 nan 0.000 0.521 93 F N 2.827 122.650 119.950 -0.212 0.000 2.405 93 F HA 0.256 4.782 4.527 -0.001 0.000 0.355 93 F C 1.883 177.592 175.800 -0.152 0.000 1.121 93 F CA -0.485 57.377 58.000 -0.230 0.000 1.112 93 F CB 1.189 39.870 39.000 -0.532 0.000 1.126 93 F HN 0.519 nan 8.300 nan 0.000 0.481 94 H N 2.069 121.141 119.070 0.002 0.000 2.491 94 H HA -0.074 4.481 4.556 -0.001 0.000 0.290 94 H C 2.010 177.238 175.328 -0.168 0.000 1.050 94 H CA 0.521 56.588 56.048 0.032 0.000 1.309 94 H CB 0.366 30.261 29.762 0.221 0.000 1.392 94 H HN 0.905 nan 8.280 nan 0.000 0.554 95 G N 0.149 108.744 108.800 -0.341 0.000 2.813 95 G HA2 0.196 4.155 3.960 -0.001 0.000 0.209 95 G HA3 0.196 4.155 3.960 -0.001 0.000 0.209 95 G C 0.456 174.958 174.900 -0.662 0.000 1.150 95 G CA 0.379 44.827 45.100 -1.086 0.000 0.785 95 G HN 0.326 nan 8.290 nan 0.000 0.535 96 A N -0.502 121.925 122.820 -0.656 0.000 2.294 96 A HA 0.751 5.071 4.320 -0.001 0.000 0.330 96 A C -0.276 177.109 177.584 -0.331 0.000 1.133 96 A CA -0.338 51.258 52.037 -0.735 0.000 0.836 96 A CB 1.174 19.354 19.000 -1.367 0.000 1.190 96 A HN 0.037 nan 8.150 nan 0.000 0.492 97 T N 0.810 115.244 114.554 -0.199 0.000 2.791 97 T HA 0.673 5.022 4.350 -0.001 0.000 0.288 97 T C 0.124 174.785 174.700 -0.065 0.000 0.999 97 T CA 0.587 62.626 62.100 -0.102 0.000 0.952 97 T CB 0.794 69.627 68.868 -0.057 0.000 0.938 97 T HN 2.189 nan 8.240 nan 0.000 0.444 98 G N 2.026 110.792 108.800 -0.056 0.000 2.570 98 G HA2 0.404 4.363 3.960 -0.001 0.000 0.686 98 G HA3 0.404 4.363 3.960 -0.001 0.000 0.686 98 G C 0.163 175.049 174.900 -0.025 0.000 1.257 98 G CA -0.301 44.783 45.100 -0.028 0.000 0.846 98 G HN 1.766 nan 8.290 nan 0.000 0.627 99 A N -0.611 122.205 122.820 -0.007 0.000 2.640 99 A HA 0.099 4.418 4.320 -0.001 0.000 0.300 99 A C 1.435 179.018 177.584 -0.002 0.000 1.499 99 A CA 1.615 53.653 52.037 0.002 0.000 0.759 99 A CB -1.922 17.087 19.000 0.014 0.000 1.048 99 A HN 2.555 nan 8.150 nan 0.000 0.450 100 L N -3.812 117.406 121.223 -0.008 0.000 3.678 100 L HA -0.280 4.059 4.340 -0.001 0.000 0.425 100 L C 1.620 178.478 176.870 -0.020 0.000 1.240 100 L CA 0.793 55.629 54.840 -0.007 0.000 0.876 100 L CB -2.045 40.019 42.059 0.009 0.000 1.766 100 L HN 2.363 nan 8.230 nan 0.000 0.917 101 G N -1.750 107.023 108.800 -0.045 0.000 2.184 101 G HA2 0.012 3.971 3.960 -0.001 0.000 0.264 101 G HA3 0.012 3.971 3.960 -0.001 0.000 0.264 101 G C 1.091 175.960 174.900 -0.053 0.000 0.975 101 G CA 0.619 45.675 45.100 -0.074 0.000 0.642 101 G HN 1.866 nan 8.290 nan 0.000 0.536 102 G N -1.402 107.391 108.800 -0.012 0.000 2.201 102 G HA2 0.187 4.147 3.960 -0.001 0.000 0.212 102 G HA3 0.187 4.147 3.960 -0.001 0.000 0.212 102 G C 1.518 176.454 174.900 0.060 0.000 0.994 102 G CA 1.173 46.303 45.100 0.049 0.000 0.644 102 G HN 1.956 nan 8.290 nan 0.000 0.508 103 A N 0.387 123.225 122.820 0.030 0.000 1.933 103 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 103 A C 2.039 179.645 177.584 0.036 0.000 1.175 103 A CA 2.467 54.524 52.037 0.032 0.000 0.628 103 A CB -0.341 18.668 19.000 0.015 0.000 0.814 103 A HN 0.571 nan 8.150 nan 0.000 0.444 104 K N -0.239 120.178 120.400 0.029 0.000 2.280 104 K HA 0.043 4.363 4.320 -0.001 0.000 0.202 104 K C 1.192 177.812 176.600 0.034 0.000 1.047 104 K CA 1.143 57.446 56.287 0.026 0.000 0.942 104 K CB -0.329 32.184 32.500 0.020 0.000 0.739 104 K HN 0.497 nan 8.250 nan 0.000 0.457 105 L N -0.342 120.909 121.223 0.046 0.000 2.693 105 L HA 0.174 4.513 4.340 -0.001 0.000 0.235 105 L C 0.560 177.469 176.870 0.064 0.000 1.127 105 L CA 0.455 55.326 54.840 0.053 0.000 0.914 105 L CB 0.470 42.564 42.059 0.059 0.000 1.193 105 L HN 0.153 nan 8.230 nan 0.000 0.502 106 T N -5.361 109.236 114.554 0.070 0.000 3.337 106 T HA 0.208 4.557 4.350 -0.001 0.000 0.299 106 T C 0.412 175.160 174.700 0.078 0.000 0.998 106 T CA -0.517 61.634 62.100 0.087 0.000 0.948 106 T CB -0.279 68.660 68.868 0.119 0.000 1.170 106 T HN -0.070 nan 8.240 nan 0.000 0.508 107 N N 3.325 122.058 118.700 0.055 0.000 2.406 107 N HA 0.241 4.980 4.740 -0.001 0.000 0.274 107 N C -0.112 175.423 175.510 0.041 0.000 1.249 107 N CA 0.144 53.218 53.050 0.040 0.000 0.951 107 N CB 1.270 39.769 38.487 0.020 0.000 1.241 107 N HN 0.561 nan 8.380 nan 0.000 0.485 108 V N 0.635 120.583 119.914 0.056 0.000 2.357 108 V HA 0.454 4.573 4.120 -0.001 0.000 0.284 108 V C 0.251 176.368 176.094 0.039 0.000 1.018 108 V CA -1.256 61.078 62.300 0.056 0.000 0.841 108 V CB 1.383 33.255 31.823 0.082 0.000 0.991 108 V HN 0.301 nan 8.190 nan 0.000 0.437 109 N N 4.582 123.294 118.700 0.019 0.000 2.467 109 N HA 0.380 5.119 4.740 -0.001 0.000 0.262 109 N C -2.709 172.814 175.510 0.021 0.000 1.234 109 N CA -1.405 51.647 53.050 0.002 0.000 0.952 109 N CB 0.655 39.141 38.487 -0.002 0.000 1.158 109 N HN 0.438 nan 8.380 nan 0.000 0.463 110 P HA 0.033 nan 4.420 nan 0.000 0.261 110 P C 0.740 178.055 177.300 0.025 0.000 1.183 110 P CA 0.864 63.982 63.100 0.030 0.000 0.761 110 P CB 0.168 31.880 31.700 0.019 0.000 0.785 111 G N 1.700 110.518 108.800 0.030 0.000 2.179 111 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.220 111 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.220 111 G C -0.097 174.819 174.900 0.027 0.000 0.990 111 G CA -0.373 44.742 45.100 0.024 0.000 0.646 111 G HN 0.534 nan 8.290 nan 0.000 0.517 112 E N -0.090 120.130 120.200 0.034 0.000 2.320 112 E HA 0.641 4.990 4.350 -0.001 0.000 0.264 112 E C 0.017 176.645 176.600 0.047 0.000 0.923 112 E CA -0.757 55.665 56.400 0.036 0.000 0.796 112 E CB 1.441 31.162 29.700 0.035 0.000 1.262 112 E HN 0.545 nan 8.360 nan 0.000 0.428 113 Q N -0.184 119.643 119.800 0.046 0.000 2.501 113 Q HA 0.852 5.191 4.340 -0.001 0.000 0.288 113 Q C -1.704 174.329 176.000 0.055 0.000 1.051 113 Q CA -1.170 54.666 55.803 0.055 0.000 0.788 113 Q CB 2.243 31.011 28.738 0.050 0.000 1.469 113 Q HN 0.471 nan 8.270 nan 0.000 0.416 114 A N 0.633 123.493 122.820 0.067 0.000 2.587 114 A HA 0.796 5.115 4.320 -0.001 0.000 0.293 114 A C -1.204 176.424 177.584 0.074 0.000 1.087 114 A CA -0.656 51.420 52.037 0.066 0.000 0.692 114 A CB 2.327 21.369 19.000 0.071 0.000 1.291 114 A HN 0.627 nan 8.150 nan 0.000 0.407 115 T N 1.415 116.008 114.554 0.066 0.000 2.812 115 T HA 0.559 4.909 4.350 -0.001 0.000 0.282 115 T C -1.024 173.721 174.700 0.075 0.000 0.990 115 T CA -0.186 61.955 62.100 0.068 0.000 0.960 115 T CB 0.998 69.894 68.868 0.047 0.000 0.948 115 T HN 0.736 nan 8.240 nan 0.000 0.438 116 L N 3.116 124.396 121.223 0.096 0.000 2.346 116 L HA 0.713 5.052 4.340 -0.001 0.000 0.276 116 L C -0.295 176.624 176.870 0.082 0.000 1.006 116 L CA -0.628 54.281 54.840 0.114 0.000 0.817 116 L CB 1.446 43.612 42.059 0.179 0.000 1.272 116 L HN 0.539 nan 8.230 nan 0.000 0.421 117 R N 4.237 124.785 120.500 0.080 0.000 2.562 117 R HA 0.714 5.053 4.340 -0.001 0.000 0.298 117 R C -1.767 174.614 176.300 0.134 0.000 0.961 117 R CA -0.561 55.555 56.100 0.027 0.000 0.881 117 R CB 1.277 31.589 30.300 0.020 0.000 1.159 117 R HN 0.672 nan 8.270 nan 0.000 0.450 118 F N 0.263 120.202 119.950 -0.018 0.000 2.631 118 F HA 0.456 4.982 4.527 -0.001 0.000 0.308 118 F C -1.265 174.486 175.800 -0.081 0.000 1.097 118 F CA -1.290 56.687 58.000 -0.039 0.000 0.952 118 F CB 1.188 40.106 39.000 -0.136 0.000 1.307 118 F HN 0.290 nan 8.300 nan 0.000 0.450 119 K N 2.093 122.505 120.400 0.019 0.000 2.339 119 K HA 0.650 4.969 4.320 -0.001 0.000 0.286 119 K C -0.346 176.158 176.600 -0.161 0.000 1.050 119 K CA -0.308 55.729 56.287 -0.418 0.000 0.956 119 K CB 1.021 33.245 32.500 -0.459 0.000 0.990 119 K HN 0.920 nan 8.250 nan 0.000 0.475 120 A N 4.824 127.468 122.820 -0.293 0.000 3.015 120 A HA 0.089 4.408 4.320 -0.001 0.000 0.293 120 A C -0.043 177.460 177.584 -0.134 0.000 1.572 120 A CA -0.531 51.426 52.037 -0.134 0.000 1.274 120 A CB -0.293 18.619 19.000 -0.146 0.000 1.156 120 A HN 0.874 nan 8.150 nan 0.000 0.562 121 D N 0.272 120.603 120.400 -0.115 0.000 2.328 121 D HA 0.050 4.689 4.640 -0.001 0.000 0.221 121 D C 0.379 176.670 176.300 -0.015 0.000 1.072 121 D CA 0.213 54.165 54.000 -0.080 0.000 0.850 121 D CB 0.125 40.875 40.800 -0.083 0.000 0.922 121 D HN 0.464 nan 8.370 nan 0.000 0.516 122 R N 0.241 120.747 120.500 0.009 0.000 2.575 122 R HA 0.451 4.790 4.340 -0.001 0.000 0.293 122 R C -0.503 175.932 176.300 0.226 0.000 0.983 122 R CA -0.647 55.522 56.100 0.114 0.000 0.887 122 R CB 1.991 32.392 30.300 0.168 0.000 1.184 122 R HN 0.071 nan 8.270 nan 0.000 0.445 123 S N 0.936 116.752 115.700 0.194 0.000 2.584 123 S HA 0.842 5.311 4.470 -0.001 0.000 0.273 123 S C 0.436 175.058 174.600 0.037 0.000 1.311 123 S CA 0.047 58.366 58.200 0.199 0.000 1.034 123 S CB 1.679 64.996 63.200 0.195 0.000 0.939 123 S HN 0.914 nan 8.310 nan 0.000 0.513 124 G N 0.897 109.584 108.800 -0.188 0.000 2.369 124 G HA2 0.353 4.312 3.960 -0.001 0.000 0.307 124 G HA3 0.353 4.312 3.960 -0.001 0.000 0.307 124 G C -0.634 173.805 174.900 -0.768 0.000 1.327 124 G CA -0.417 44.036 45.100 -1.077 0.000 0.963 124 G HN 1.433 nan 8.290 nan 0.000 0.590 125 T N -1.325 112.671 114.554 -0.930 0.000 2.771 125 T HA 0.728 5.078 4.350 -0.001 0.000 0.291 125 T C -0.704 173.691 174.700 -0.509 0.000 0.954 125 T CA -0.357 61.483 62.100 -0.433 0.000 1.045 125 T CB 0.786 69.484 68.868 -0.283 0.000 0.917 125 T HN 0.607 nan 8.240 nan 0.000 0.484 126 F N 1.567 121.478 119.950 -0.064 0.000 2.551 126 F HA 0.528 5.054 4.527 -0.001 0.000 0.316 126 F C 0.108 175.879 175.800 -0.047 0.000 1.089 126 F CA -1.353 56.645 58.000 -0.004 0.000 0.915 126 F CB 1.945 40.989 39.000 0.074 0.000 1.186 126 F HN 0.359 nan 8.300 nan 0.000 0.456 127 V N 3.237 123.167 119.914 0.027 0.000 2.715 127 V HA 0.074 4.193 4.120 -0.001 0.000 0.299 127 V C -0.670 175.253 176.094 -0.285 0.000 1.054 127 V CA -0.181 61.972 62.300 -0.245 0.000 1.077 127 V CB 0.465 32.064 31.823 -0.373 0.000 0.972 127 V HN 0.632 nan 8.190 nan 0.000 0.484 128 Y N 3.300 123.407 120.300 -0.323 0.000 2.485 128 Y HA 0.872 5.421 4.550 -0.001 0.000 0.345 128 Y C -0.483 175.208 175.900 -0.347 0.000 0.998 128 Y CA -1.406 56.358 58.100 -0.561 0.000 1.059 128 Y CB 1.371 39.202 38.460 -1.048 0.000 1.234 128 Y HN 0.857 nan 8.280 nan 0.000 0.461 129 H N 0.085 119.085 119.070 -0.118 0.000 3.014 129 H HA 0.499 5.054 4.556 -0.001 0.000 0.337 129 H C -1.463 173.999 175.328 0.224 0.000 1.320 129 H CA -1.547 54.559 56.048 0.097 0.000 1.128 129 H CB 0.766 30.535 29.762 0.011 0.000 1.862 129 H HN 1.110 nan 8.280 nan 0.000 0.536 130 C N 1.692 121.285 119.300 0.488 0.000 2.644 130 C HA 0.737 5.196 4.460 -0.001 0.000 0.417 130 C C 0.742 175.933 174.990 0.334 0.000 1.304 130 C CA 0.690 59.912 59.018 0.340 0.000 2.035 130 C CB -1.150 26.753 27.740 0.272 0.000 2.673 130 C HN 0.942 nan 8.230 nan 0.000 0.602 131 A N 6.883 129.810 122.820 0.178 0.000 3.422 131 A HA 0.521 4.840 4.320 -0.001 0.000 0.271 131 A C -2.916 174.687 177.584 0.031 0.000 1.104 131 A CA -0.677 51.449 52.037 0.148 0.000 0.899 131 A CB 0.244 19.340 19.000 0.160 0.000 1.309 131 A HN 0.731 nan 8.150 nan 0.000 0.580 132 P HA 0.248 nan 4.420 nan 0.000 0.286 132 P C -0.198 177.054 177.300 -0.080 0.000 1.269 132 P CA -0.141 62.880 63.100 -0.132 0.000 0.787 132 P CB 0.793 32.285 31.700 -0.346 0.000 0.920 133 E N 2.014 122.191 120.200 -0.039 0.000 2.480 133 E HA 0.196 4.545 4.350 -0.001 0.000 0.258 133 E C 1.018 177.612 176.600 -0.010 0.000 0.984 133 E CA 0.920 57.315 56.400 -0.010 0.000 0.930 133 E CB -0.480 29.218 29.700 -0.003 0.000 0.936 133 E HN 0.811 nan 8.360 nan 0.000 0.466 134 G N 4.092 112.903 108.800 0.018 0.000 2.194 134 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.236 134 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.236 134 G C 0.468 175.417 174.900 0.082 0.000 0.987 134 G CA 0.431 45.554 45.100 0.039 0.000 0.635 134 G HN 0.618 nan 8.290 nan 0.000 0.520 135 M N -1.204 118.442 119.600 0.076 0.000 4.510 135 M HA 0.448 4.927 4.480 -0.001 0.000 0.567 135 M C 0.917 177.319 176.300 0.170 0.000 2.034 135 M CA -0.149 55.264 55.300 0.189 0.000 0.564 135 M CB -0.204 32.540 32.600 0.239 0.000 1.478 135 M HN -0.042 nan 8.290 nan 0.000 0.607 136 V N 1.683 121.665 119.914 0.114 0.000 2.255 136 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 136 V C -0.422 175.776 176.094 0.173 0.000 1.051 136 V CA 2.387 64.762 62.300 0.126 0.000 1.018 136 V CB -1.828 30.066 31.823 0.117 0.000 0.641 136 V HN 0.369 nan 8.190 nan 0.000 0.445 137 P HA -0.179 nan 4.420 nan 0.000 0.216 137 P C 1.374 178.828 177.300 0.256 0.000 1.153 137 P CA 1.494 64.681 63.100 0.145 0.000 0.848 137 P CB -0.187 31.564 31.700 0.084 0.000 0.787 138 W N 0.648 122.036 121.300 0.146 0.000 2.335 138 W HA -0.188 4.471 4.660 -0.002 0.000 0.311 138 W C 2.334 178.979 176.519 0.210 0.000 1.213 138 W CA 1.660 59.121 57.345 0.194 0.000 1.274 138 W CB -1.410 28.236 29.460 0.311 0.000 1.148 138 W HN 0.139 nan 8.180 nan 0.000 0.498 139 H N -1.410 117.662 119.070 0.002 0.000 2.389 139 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 139 H C 2.190 177.488 175.328 -0.051 0.000 1.081 139 H CA 1.890 57.843 56.048 -0.158 0.000 1.345 139 H CB -0.319 29.415 29.762 -0.048 0.000 1.393 139 H HN 0.005 nan 8.280 nan 0.000 0.520 140 V N 1.196 121.206 119.914 0.160 0.000 2.307 140 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 140 V C 2.808 178.995 176.094 0.155 0.000 1.045 140 V CA 1.650 64.023 62.300 0.121 0.000 1.024 140 V CB -0.452 31.374 31.823 0.004 0.000 0.651 140 V HN 0.394 nan 8.190 nan 0.000 0.449 141 V N -2.501 117.517 119.914 0.173 0.000 2.970 141 V HA -0.045 4.074 4.120 -0.001 0.000 0.260 141 V C 1.965 178.177 176.094 0.196 0.000 1.100 141 V CA 1.900 64.353 62.300 0.255 0.000 1.122 141 V CB -0.334 31.697 31.823 0.346 0.000 0.721 141 V HN 0.453 nan 8.190 nan 0.000 0.483 142 S N 0.607 116.337 115.700 0.050 0.000 2.561 142 S HA 0.405 4.874 4.470 -0.001 0.000 0.225 142 S C 1.537 176.049 174.600 -0.147 0.000 0.977 142 S CA 0.945 59.093 58.200 -0.086 0.000 0.926 142 S CB 0.286 63.292 63.200 -0.325 0.000 0.769 142 S HN 1.305 nan 8.310 nan 0.000 0.533 143 G N 0.657 109.420 108.800 -0.062 0.000 2.227 143 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.168 143 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.168 143 G C 0.015 174.917 174.900 0.003 0.000 1.006 143 G CA -0.692 44.297 45.100 -0.185 0.000 0.684 143 G HN 0.390 nan 8.290 nan 0.000 0.489 144 L N 3.208 124.454 121.223 0.037 0.000 2.423 144 L HA 0.536 4.875 4.340 -0.001 0.000 0.249 144 L C 0.723 177.848 176.870 0.425 0.000 1.276 144 L CA 0.479 55.359 54.840 0.067 0.000 1.199 144 L CB 0.069 42.022 42.059 -0.177 0.000 1.407 144 L HN 0.451 nan 8.230 nan 0.000 0.410 145 S N -0.270 115.687 115.700 0.429 0.000 2.596 145 S HA 0.961 5.430 4.470 -0.001 0.000 0.270 145 S C -0.472 174.005 174.600 -0.206 0.000 1.155 145 S CA -0.263 58.001 58.200 0.106 0.000 0.827 145 S CB 2.492 65.690 63.200 -0.003 0.000 1.130 145 S HN 0.361 nan 8.310 nan 0.000 0.467 146 G N -0.025 108.213 108.800 -0.938 0.000 2.634 146 G HA2 0.653 4.612 3.960 -0.001 0.000 0.309 146 G HA3 0.653 4.612 3.960 -0.001 0.000 0.309 146 G C -1.608 172.731 174.900 -0.934 0.000 1.299 146 G CA -0.553 43.965 45.100 -0.971 0.000 0.798 146 G HN 0.897 nan 8.290 nan 0.000 0.490 147 T N 0.358 114.672 114.554 -0.399 0.000 2.841 147 T HA 0.547 4.896 4.350 -0.001 0.000 0.283 147 T C -1.041 173.773 174.700 0.190 0.000 1.000 147 T CA -0.280 61.767 62.100 -0.089 0.000 0.977 147 T CB 1.749 70.577 68.868 -0.066 0.000 0.979 147 T HN 0.625 nan 8.240 nan 0.000 0.446 148 L N 3.841 125.233 121.223 0.280 0.000 2.272 148 L HA 0.706 5.045 4.340 -0.001 0.000 0.289 148 L C -0.501 176.488 176.870 0.200 0.000 1.032 148 L CA -0.528 54.473 54.840 0.268 0.000 0.810 148 L CB 1.011 43.306 42.059 0.394 0.000 1.205 148 L HN 0.744 nan 8.230 nan 0.000 0.422 149 M N 6.010 125.664 119.600 0.090 0.000 2.101 149 M HA 0.503 4.982 4.480 -0.001 0.000 0.340 149 M C -1.523 174.815 176.300 0.063 0.000 1.057 149 M CA -0.608 54.731 55.300 0.065 0.000 0.984 149 M CB 1.153 33.740 32.600 -0.021 0.000 1.560 149 M HN 0.434 nan 8.290 nan 0.000 0.435 150 V N 7.161 127.166 119.914 0.152 0.000 2.294 150 V HA 0.334 4.453 4.120 -0.001 0.000 0.272 150 V C -0.064 176.117 176.094 0.145 0.000 1.027 150 V CA -0.601 61.769 62.300 0.117 0.000 0.823 150 V CB 0.655 32.590 31.823 0.188 0.000 1.030 150 V HN 0.828 nan 8.190 nan 0.000 0.457 151 L N 7.137 128.333 121.223 -0.045 0.000 2.371 151 L HA 0.402 4.741 4.340 -0.001 0.000 0.272 151 L C -2.104 174.782 176.870 0.026 0.000 1.124 151 L CA -1.693 53.101 54.840 -0.076 0.000 0.816 151 L CB 1.178 43.050 42.059 -0.313 0.000 1.129 151 L HN 0.362 nan 8.230 nan 0.000 0.448 152 P HA 0.071 nan 4.420 nan 0.000 0.269 152 P C 0.095 177.489 177.300 0.157 0.000 1.209 152 P CA -0.200 62.949 63.100 0.081 0.000 0.776 152 P CB 0.486 32.199 31.700 0.022 0.000 0.876 153 R N 1.455 122.039 120.500 0.140 0.000 2.105 153 R HA -0.168 4.171 4.340 -0.001 0.000 0.239 153 R C 0.939 177.268 176.300 0.048 0.000 1.135 153 R CA 1.523 57.685 56.100 0.103 0.000 0.967 153 R CB -0.543 29.771 30.300 0.024 0.000 0.861 153 R HN 0.524 nan 8.270 nan 0.000 0.442 154 D N -0.269 120.150 120.400 0.033 0.000 2.325 154 D HA 0.120 4.759 4.640 -0.001 0.000 0.225 154 D C 0.447 176.748 176.300 0.001 0.000 1.096 154 D CA 0.601 54.605 54.000 0.006 0.000 0.844 154 D CB 0.226 41.025 40.800 -0.002 0.000 0.925 154 D HN 0.353 nan 8.370 nan 0.000 0.513 155 G N -0.058 108.750 108.800 0.014 0.000 2.782 155 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.228 155 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.228 155 G C -0.375 174.458 174.900 -0.111 0.000 1.372 155 G CA -0.389 44.688 45.100 -0.039 0.000 0.862 155 G HN 0.244 nan 8.290 nan 0.000 0.547 156 L N 0.420 121.537 121.223 -0.176 0.000 2.439 156 L HA 0.501 4.840 4.340 -0.001 0.000 0.269 156 L C 0.543 177.374 176.870 -0.065 0.000 1.179 156 L CA -0.261 54.445 54.840 -0.224 0.000 0.828 156 L CB 0.699 42.584 42.059 -0.291 0.000 1.106 156 L HN 0.435 nan 8.230 nan 0.000 0.467 157 K N 1.632 122.032 120.400 -0.000 0.000 2.422 157 K HA 0.318 4.637 4.320 -0.001 0.000 0.251 157 K C -1.009 175.536 176.600 -0.091 0.000 0.933 157 K CA -0.834 55.432 56.287 -0.035 0.000 0.798 157 K CB 2.306 34.792 32.500 -0.023 0.000 1.238 157 K HN 0.597 nan 8.250 nan 0.000 0.428 158 D N 1.119 121.321 120.400 -0.330 0.000 2.433 158 D HA 0.181 4.820 4.640 -0.001 0.000 0.255 158 D C -1.733 174.330 176.300 -0.395 0.000 1.226 158 D CA -1.579 52.001 54.000 -0.700 0.000 1.015 158 D CB 0.181 40.295 40.800 -1.143 0.000 1.091 158 D HN 0.066 nan 8.370 nan 0.000 0.527 159 P HA -0.079 nan 4.420 nan 0.000 0.223 159 P C 0.488 177.734 177.300 -0.089 0.000 1.144 159 P CA 1.299 64.306 63.100 -0.155 0.000 0.783 159 P CB 0.153 31.808 31.700 -0.075 0.000 0.771 160 Q N -1.741 117.994 119.800 -0.109 0.000 2.220 160 Q HA 0.385 4.724 4.340 -0.001 0.000 0.205 160 Q C 1.251 177.217 176.000 -0.057 0.000 0.865 160 Q CA 0.481 56.251 55.803 -0.056 0.000 0.960 160 Q CB -0.512 28.206 28.738 -0.033 0.000 1.097 160 Q HN 0.158 nan 8.270 nan 0.000 0.493 161 G N 0.448 109.203 108.800 -0.075 0.000 2.148 161 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.254 161 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.254 161 G C -0.056 174.807 174.900 -0.061 0.000 0.981 161 G CA 0.107 45.174 45.100 -0.054 0.000 0.670 161 G HN 0.269 nan 8.290 nan 0.000 0.528 162 K N 1.695 122.042 120.400 -0.087 0.000 2.298 162 K HA 0.400 4.719 4.320 -0.001 0.000 0.280 162 K C -2.006 174.543 176.600 -0.084 0.000 1.032 162 K CA -1.536 54.707 56.287 -0.074 0.000 0.958 162 K CB 1.052 33.512 32.500 -0.067 0.000 0.978 162 K HN 0.094 nan 8.250 nan 0.000 0.472 163 P HA 0.016 nan 4.420 nan 0.000 0.268 163 P C -0.882 176.406 177.300 -0.020 0.000 1.204 163 P CA 0.274 63.353 63.100 -0.034 0.000 0.768 163 P CB 0.576 32.264 31.700 -0.021 0.000 0.842 164 L N 3.332 124.552 121.223 -0.004 0.000 2.365 164 L HA 0.495 4.834 4.340 -0.001 0.000 0.273 164 L C 0.349 177.278 176.870 0.098 0.000 1.000 164 L CA -0.615 54.256 54.840 0.051 0.000 0.819 164 L CB 1.844 43.929 42.059 0.045 0.000 1.284 164 L HN 0.518 nan 8.230 nan 0.000 0.418 165 H N 2.875 121.952 119.070 0.012 0.000 2.679 165 H HA 0.396 4.952 4.556 -0.001 0.000 0.360 165 H C -1.703 173.633 175.328 0.012 0.000 1.105 165 H CA -0.477 55.528 56.048 -0.072 0.000 1.196 165 H CB 2.146 31.847 29.762 -0.102 0.000 1.636 165 H HN 0.561 nan 8.280 nan 0.000 0.531 166 Y N 1.972 122.010 120.300 -0.436 0.000 2.487 166 Y HA 0.357 4.907 4.550 -0.001 0.000 0.337 166 Y C 0.259 175.970 175.900 -0.315 0.000 1.076 166 Y CA -0.993 56.961 58.100 -0.244 0.000 1.115 166 Y CB 1.027 39.396 38.460 -0.151 0.000 1.235 166 Y HN 0.367 nan 8.280 nan 0.000 0.468 167 D N 0.859 121.294 120.400 0.058 0.000 2.301 167 D HA 0.054 4.693 4.640 -0.001 0.000 0.206 167 D C 0.089 176.403 176.300 0.024 0.000 0.979 167 D CA 0.793 54.812 54.000 0.031 0.000 0.874 167 D CB 0.528 41.374 40.800 0.078 0.000 0.968 167 D HN 0.596 nan 8.370 nan 0.000 0.510 168 R N 0.099 120.645 120.500 0.078 0.000 2.566 168 R HA 0.541 4.880 4.340 -0.001 0.000 0.271 168 R C -1.825 174.405 176.300 -0.118 0.000 1.071 168 R CA -0.490 55.572 56.100 -0.064 0.000 0.915 168 R CB 1.882 32.030 30.300 -0.253 0.000 1.228 168 R HN -0.083 nan 8.270 nan 0.000 0.449 169 A N 3.446 126.170 122.820 -0.160 0.000 2.301 169 A HA 0.615 4.934 4.320 -0.001 0.000 0.312 169 A C -1.579 175.815 177.584 -0.317 0.000 1.182 169 A CA -0.295 51.581 52.037 -0.268 0.000 0.826 169 A CB 0.536 19.428 19.000 -0.181 0.000 1.134 169 A HN 0.587 nan 8.150 nan 0.000 0.501 170 Y N -0.035 120.227 120.300 -0.063 0.000 2.468 170 Y HA 0.616 5.165 4.550 -0.001 0.000 0.342 170 Y C 0.673 176.527 175.900 -0.077 0.000 1.021 170 Y CA -0.483 57.587 58.100 -0.050 0.000 1.079 170 Y CB 2.494 40.920 38.460 -0.057 0.000 1.226 170 Y HN 0.584 nan 8.280 nan 0.000 0.460 171 T N 4.266 118.899 114.554 0.132 0.000 2.786 171 T HA 0.697 5.046 4.350 -0.001 0.000 0.283 171 T C -1.181 173.491 174.700 -0.046 0.000 0.992 171 T CA -0.396 61.714 62.100 0.017 0.000 0.954 171 T CB -0.131 68.744 68.868 0.012 0.000 0.934 171 T HN 0.392 nan 8.240 nan 0.000 0.440 172 I N 4.354 124.823 120.570 -0.168 0.000 2.389 172 I HA 0.557 4.726 4.170 -0.001 0.000 0.288 172 I C 0.692 176.539 176.117 -0.450 0.000 0.999 172 I CA -0.367 60.723 61.300 -0.350 0.000 1.129 172 I CB 2.022 39.670 38.000 -0.588 0.000 1.288 172 I HN 0.721 nan 8.210 nan 0.000 0.444 173 G N 4.350 112.991 108.800 -0.264 0.000 2.417 173 G HA2 0.529 4.488 3.960 -0.001 0.000 0.320 173 G HA3 0.529 4.488 3.960 -0.001 0.000 0.320 173 G C -0.975 173.776 174.900 -0.249 0.000 1.204 173 G CA -0.396 44.544 45.100 -0.266 0.000 0.923 173 G HN 0.582 nan 8.290 nan 0.000 0.466 174 E N 1.917 121.862 120.200 -0.425 0.000 2.156 174 E HA 0.524 4.874 4.350 -0.001 0.000 0.279 174 E C -1.279 175.112 176.600 -0.349 0.000 0.965 174 E CA -0.669 55.678 56.400 -0.088 0.000 0.789 174 E CB 0.930 30.729 29.700 0.165 0.000 1.098 174 E HN 0.268 nan 8.360 nan 0.000 0.397 175 F N 3.939 123.936 119.950 0.078 0.000 2.496 175 F HA 0.169 4.695 4.527 -0.001 0.000 0.341 175 F C -0.301 175.507 175.800 0.014 0.000 1.134 175 F CA -1.132 56.889 58.000 0.036 0.000 0.968 175 F CB 1.253 40.262 39.000 0.015 0.000 1.205 175 F HN 0.347 nan 8.300 nan 0.000 0.436 176 D N 4.963 125.441 120.400 0.131 0.000 2.325 176 D HA 0.264 4.903 4.640 -0.001 0.000 0.251 176 D C -0.494 175.766 176.300 -0.066 0.000 1.196 176 D CA 0.015 54.014 54.000 -0.001 0.000 0.866 176 D CB 1.349 42.163 40.800 0.023 0.000 1.101 176 D HN 0.393 nan 8.370 nan 0.000 0.476 177 L N 1.877 122.957 121.223 -0.239 0.000 2.334 177 L HA 0.342 4.681 4.340 -0.001 0.000 0.276 177 L C -0.769 175.853 176.870 -0.413 0.000 1.014 177 L CA -1.187 53.563 54.840 -0.149 0.000 0.815 177 L CB 1.261 43.296 42.059 -0.041 0.000 1.268 177 L HN 0.351 nan 8.230 nan 0.000 0.428 178 Y N 2.876 123.255 120.300 0.130 0.000 2.837 178 Y HA 0.364 4.913 4.550 -0.001 0.000 0.356 178 Y C -0.137 175.854 175.900 0.153 0.000 1.035 178 Y CA -0.806 57.375 58.100 0.136 0.000 1.165 178 Y CB 0.457 38.985 38.460 0.114 0.000 1.147 178 Y HN 0.263 nan 8.280 nan 0.000 0.628 179 I N 4.038 124.745 120.570 0.228 0.000 2.352 179 I HA 0.253 4.422 4.170 -0.001 0.000 0.290 179 I C -2.315 174.021 176.117 0.366 0.000 1.036 179 I CA -3.019 58.420 61.300 0.231 0.000 1.336 179 I CB 0.431 38.425 38.000 -0.009 0.000 1.407 179 I HN 0.206 nan 8.210 nan 0.000 0.497 180 P HA 0.267 nan 4.420 nan 0.000 0.272 180 P C -0.578 176.889 177.300 0.280 0.000 1.223 180 P CA -0.339 62.935 63.100 0.291 0.000 0.784 180 P CB 0.860 32.739 31.700 0.298 0.000 0.923 181 K N 0.489 120.972 120.400 0.138 0.000 2.281 181 K HA 0.678 4.997 4.320 -0.001 0.000 0.242 181 K C 0.421 177.022 176.600 0.002 0.000 0.971 181 K CA -0.865 55.428 56.287 0.009 0.000 0.834 181 K CB 1.745 34.177 32.500 -0.113 0.000 1.181 181 K HN 0.529 nan 8.250 nan 0.000 0.435 182 G N 0.600 109.379 108.800 -0.034 0.000 2.531 182 G HA2 0.238 4.197 3.960 -0.001 0.000 0.313 182 G HA3 0.238 4.197 3.960 -0.001 0.000 0.313 182 G C -1.867 173.012 174.900 -0.035 0.000 1.238 182 G CA -1.299 43.784 45.100 -0.027 0.000 0.994 182 G HN 0.312 nan 8.290 nan 0.000 0.493 183 P HA -0.065 nan 4.420 nan 0.000 0.219 183 P C 1.069 178.347 177.300 -0.036 0.000 1.146 183 P CA 1.424 64.508 63.100 -0.026 0.000 0.808 183 P CB 0.135 31.824 31.700 -0.018 0.000 0.779 184 D N -1.788 118.587 120.400 -0.042 0.000 2.363 184 D HA 0.040 4.679 4.640 -0.001 0.000 0.220 184 D C 1.463 177.723 176.300 -0.067 0.000 0.994 184 D CA 0.874 54.846 54.000 -0.047 0.000 0.890 184 D CB -1.014 39.761 40.800 -0.042 0.000 0.906 184 D HN 0.237 nan 8.370 nan 0.000 0.530 185 G N -0.182 108.566 108.800 -0.087 0.000 2.176 185 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.253 185 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.253 185 G C 0.103 174.879 174.900 -0.206 0.000 0.979 185 G CA 0.165 45.188 45.100 -0.130 0.000 0.641 185 G HN 0.484 nan 8.290 nan 0.000 0.530 186 K N -0.320 119.978 120.400 -0.169 0.000 2.098 186 K HA 0.554 4.873 4.320 -0.001 0.000 0.258 186 K C -0.132 176.355 176.600 -0.189 0.000 0.973 186 K CA -0.963 55.211 56.287 -0.189 0.000 0.898 186 K CB 0.857 33.309 32.500 -0.080 0.000 1.057 186 K HN 0.107 nan 8.250 nan 0.000 0.447 187 Y N 2.029 122.330 120.300 0.002 0.000 2.620 187 Y HA -0.053 4.496 4.550 -0.002 0.000 0.330 187 Y C 0.855 176.719 175.900 -0.059 0.000 1.186 187 Y CA 0.346 58.449 58.100 0.005 0.000 1.467 187 Y CB 0.230 38.718 38.460 0.047 0.000 1.262 187 Y HN 0.188 nan 8.280 nan 0.000 0.550 188 K N 2.949 123.387 120.400 0.063 0.000 2.295 188 K HA 0.043 4.362 4.320 -0.001 0.000 0.270 188 K C -0.498 175.922 176.600 -0.301 0.000 1.011 188 K CA -0.289 55.868 56.287 -0.215 0.000 0.953 188 K CB 0.596 32.841 32.500 -0.426 0.000 0.956 188 K HN 0.663 nan 8.250 nan 0.000 0.477 189 D N 2.394 122.576 120.400 -0.363 0.000 2.408 189 D HA 0.179 4.818 4.640 -0.001 0.000 0.243 189 D C -1.250 174.854 176.300 -0.327 0.000 1.075 189 D CA -0.467 53.388 54.000 -0.241 0.000 0.832 189 D CB 0.667 41.410 40.800 -0.095 0.000 1.162 189 D HN 0.268 nan 8.370 nan 0.000 0.515 190 Y N 1.174 121.503 120.300 0.049 0.000 2.342 190 Y HA 0.394 4.943 4.550 -0.001 0.000 0.334 190 Y C 1.327 177.251 175.900 0.042 0.000 1.067 190 Y CA -0.750 57.381 58.100 0.051 0.000 1.128 190 Y CB 2.051 40.552 38.460 0.069 0.000 1.200 190 Y HN 0.504 nan 8.280 nan 0.000 0.464 191 A N 1.672 124.608 122.820 0.193 0.000 1.969 191 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 191 A C 0.966 178.620 177.584 0.118 0.000 1.169 191 A CA 1.710 53.819 52.037 0.119 0.000 0.635 191 A CB -0.535 18.518 19.000 0.089 0.000 0.810 191 A HN 0.722 nan 8.150 nan 0.000 0.445 192 T N -5.282 109.361 114.554 0.147 0.000 2.896 192 T HA 0.476 4.825 4.350 -0.001 0.000 0.297 192 T C 0.559 175.327 174.700 0.113 0.000 1.108 192 T CA -0.206 61.958 62.100 0.106 0.000 1.004 192 T CB 1.007 69.923 68.868 0.080 0.000 1.159 192 T HN 0.129 nan 8.240 nan 0.000 0.499 193 L N 2.120 123.401 121.223 0.097 0.000 2.012 193 L HA 0.142 4.481 4.340 -0.001 0.000 0.210 193 L C 2.795 179.790 176.870 0.209 0.000 1.073 193 L CA 2.736 57.657 54.840 0.134 0.000 0.748 193 L CB -1.407 40.696 42.059 0.073 0.000 0.891 193 L HN 0.969 nan 8.230 nan 0.000 0.431 194 A N -1.028 121.886 122.820 0.157 0.000 1.972 194 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 194 A C 2.158 179.759 177.584 0.028 0.000 1.169 194 A CA 1.785 53.898 52.037 0.127 0.000 0.635 194 A CB -0.653 18.390 19.000 0.071 0.000 0.810 194 A HN 0.628 nan 8.150 nan 0.000 0.446 195 E N 0.113 120.313 120.200 -0.000 0.000 2.265 195 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 195 E C 2.136 178.482 176.600 -0.424 0.000 0.996 195 E CA 1.176 57.538 56.400 -0.063 0.000 0.832 195 E CB -0.108 29.651 29.700 0.098 0.000 0.756 195 E HN 0.817 nan 8.360 nan 0.000 0.491 196 S N -0.372 114.965 115.700 -0.605 0.000 2.527 196 S HA -0.122 4.348 4.470 -0.001 0.000 0.222 196 S C 1.809 176.111 174.600 -0.496 0.000 0.985 196 S CA 0.044 57.619 58.200 -1.041 0.000 0.921 196 S CB -0.231 62.653 63.200 -0.526 0.000 0.772 196 S HN 0.369 nan 8.310 nan 0.000 0.529 197 Y N 2.959 122.934 120.300 -0.543 0.000 2.089 197 Y HA 0.070 4.620 4.550 -0.001 0.000 0.282 197 Y C 2.477 178.012 175.900 -0.608 0.000 1.139 197 Y CA 1.487 59.054 58.100 -0.887 0.000 1.123 197 Y CB -1.147 36.698 38.460 -1.026 0.000 0.980 197 Y HN 0.254 nan 8.280 nan 0.000 0.493 198 G N -0.272 108.182 108.800 -0.577 0.000 2.418 198 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 198 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 198 G C 1.300 175.978 174.900 -0.369 0.000 1.158 198 G CA 1.173 45.954 45.100 -0.531 0.000 0.771 198 G HN 0.433 nan 8.290 nan 0.000 0.545 199 D N 0.175 120.436 120.400 -0.233 0.000 2.144 199 D HA -0.048 4.591 4.640 -0.001 0.000 0.200 199 D C 2.732 178.981 176.300 -0.086 0.000 0.978 199 D CA 1.341 55.289 54.000 -0.086 0.000 0.833 199 D CB -0.536 40.313 40.800 0.081 0.000 0.961 199 D HN 0.223 nan 8.370 nan 0.000 0.470 200 T N 0.557 115.016 114.554 -0.159 0.000 2.777 200 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 200 T C 2.283 176.892 174.700 -0.151 0.000 1.040 200 T CA 0.644 62.699 62.100 -0.076 0.000 1.141 200 T CB -0.335 68.506 68.868 -0.045 0.000 0.868 200 T HN -0.035 nan 8.240 nan 0.000 0.444 201 V N 1.697 121.394 119.914 -0.361 0.000 2.324 201 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 201 V C 2.662 178.629 176.094 -0.211 0.000 1.060 201 V CA 1.719 63.813 62.300 -0.344 0.000 1.042 201 V CB -0.705 30.784 31.823 -0.557 0.000 0.650 201 V HN 0.524 nan 8.190 nan 0.000 0.450 202 Q N -0.674 119.022 119.800 -0.174 0.000 2.096 202 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 202 Q C 2.331 178.308 176.000 -0.038 0.000 0.982 202 Q CA 1.954 57.700 55.803 -0.094 0.000 0.850 202 Q CB -0.244 28.454 28.738 -0.067 0.000 0.901 202 Q HN 0.597 nan 8.270 nan 0.000 0.422 203 V N 0.572 120.489 119.914 0.005 0.000 2.358 203 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 203 V C 2.182 178.317 176.094 0.068 0.000 1.047 203 V CA 1.554 63.913 62.300 0.098 0.000 1.035 203 V CB -0.493 31.454 31.823 0.207 0.000 0.658 203 V HN 0.391 nan 8.190 nan 0.000 0.452 204 M N -0.435 119.095 119.600 -0.117 0.000 2.106 204 M HA -0.243 4.236 4.480 -0.001 0.000 0.259 204 M C 2.411 178.567 176.300 -0.240 0.000 1.068 204 M CA 2.005 57.035 55.300 -0.449 0.000 1.100 204 M CB -0.477 31.868 32.600 -0.425 0.000 1.351 204 M HN 0.182 nan 8.290 nan 0.000 0.404 205 R N -0.478 119.946 120.500 -0.126 0.000 2.189 205 R HA -0.089 4.250 4.340 -0.001 0.000 0.223 205 R C 2.195 178.479 176.300 -0.027 0.000 1.092 205 R CA 1.716 57.771 56.100 -0.075 0.000 0.989 205 R CB -0.584 29.677 30.300 -0.065 0.000 0.876 205 R HN 0.549 nan 8.270 nan 0.000 0.457 206 T N -1.648 112.910 114.554 0.006 0.000 3.055 206 T HA 0.035 4.384 4.350 -0.001 0.000 0.265 206 T C 1.200 175.942 174.700 0.070 0.000 1.111 206 T CA 0.466 62.591 62.100 0.042 0.000 1.118 206 T CB -0.128 68.780 68.868 0.067 0.000 0.909 206 T HN 0.305 nan 8.240 nan 0.000 0.501 207 L N -0.044 121.229 121.223 0.083 0.000 4.625 207 L HA -0.146 4.193 4.340 -0.001 0.000 0.428 207 L C -0.346 176.671 176.870 0.245 0.000 1.129 207 L CA 0.738 55.661 54.840 0.138 0.000 0.978 207 L CB -2.823 39.283 42.059 0.077 0.000 2.043 207 L HN 0.368 nan 8.230 nan 0.000 0.847 208 T N 0.555 115.265 114.554 0.260 0.000 2.770 208 T HA 0.513 4.862 4.350 -0.001 0.000 0.297 208 T C -2.212 172.578 174.700 0.150 0.000 0.997 208 T CA -1.191 61.014 62.100 0.175 0.000 0.949 208 T CB 1.575 70.502 68.868 0.099 0.000 0.941 208 T HN -0.106 nan 8.240 nan 0.000 0.457 209 P HA 0.186 nan 4.420 nan 0.000 0.275 209 P C 0.813 177.990 177.300 -0.204 0.000 1.228 209 P CA -0.443 62.371 63.100 -0.477 0.000 0.786 209 P CB 0.729 32.144 31.700 -0.475 0.000 0.927 210 S N 0.888 116.489 115.700 -0.165 0.000 2.425 210 S HA -0.007 4.463 4.470 -0.001 0.000 0.225 210 S C 0.507 174.879 174.600 -0.380 0.000 1.024 210 S CA 0.645 58.779 58.200 -0.110 0.000 0.951 210 S CB -0.584 62.681 63.200 0.107 0.000 0.796 210 S HN 0.525 nan 8.310 nan 0.000 0.498 211 H N -0.411 118.557 119.070 -0.169 0.000 2.961 211 H HA 0.574 5.129 4.556 -0.001 0.000 0.371 211 H C -1.424 173.813 175.328 -0.151 0.000 1.190 211 H CA -0.934 55.025 56.048 -0.149 0.000 1.138 211 H CB 1.748 31.413 29.762 -0.162 0.000 1.816 211 H HN 0.147 nan 8.280 nan 0.000 0.551 212 I N 2.673 123.241 120.570 -0.004 0.000 2.468 212 I HA 0.245 4.414 4.170 -0.001 0.000 0.285 212 I C -0.229 175.873 176.117 -0.025 0.000 1.039 212 I CA -0.991 60.299 61.300 -0.017 0.000 1.074 212 I CB 1.962 39.930 38.000 -0.054 0.000 1.228 212 I HN 0.234 nan 8.210 nan 0.000 0.436 213 V N 1.993 121.947 119.914 0.066 0.000 2.769 213 V HA 0.611 4.730 4.120 -0.001 0.000 0.312 213 V C -0.779 175.485 176.094 0.284 0.000 1.061 213 V CA -0.697 61.640 62.300 0.062 0.000 0.931 213 V CB 2.186 34.035 31.823 0.043 0.000 1.010 213 V HN 0.345 nan 8.190 nan 0.000 0.433 214 F N 2.959 122.928 119.950 0.032 0.000 2.420 214 F HA 0.519 5.045 4.527 -0.001 0.000 0.352 214 F C 1.086 176.924 175.800 0.062 0.000 1.108 214 F CA -0.719 57.307 58.000 0.043 0.000 1.162 214 F CB 0.241 39.242 39.000 0.003 0.000 1.118 214 F HN 0.847 nan 8.300 nan 0.000 0.510 215 N N 1.749 120.630 118.700 0.302 0.000 2.721 215 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 215 N C 0.947 176.483 175.510 0.043 0.000 1.072 215 N CA 1.322 54.468 53.050 0.160 0.000 0.710 215 N CB -1.254 37.297 38.487 0.105 0.000 0.993 215 N HN 1.063 nan 8.380 nan 0.000 0.547 216 G N -1.595 107.198 108.800 -0.012 0.000 2.213 216 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.236 216 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.236 216 G C -0.116 174.725 174.900 -0.097 0.000 0.991 216 G CA 0.661 45.678 45.100 -0.137 0.000 0.629 216 G HN 0.925 nan 8.290 nan 0.000 0.517 217 K N -1.096 119.278 120.400 -0.043 0.000 2.597 217 K HA 0.660 4.979 4.320 -0.001 0.000 0.282 217 K C -0.501 176.073 176.600 -0.044 0.000 0.975 217 K CA -0.971 55.280 56.287 -0.060 0.000 0.867 217 K CB 1.560 34.024 32.500 -0.061 0.000 1.465 217 K HN 0.358 nan 8.250 nan 0.000 0.417 218 V N 1.731 121.612 119.914 -0.055 0.000 2.599 218 V HA 0.213 4.332 4.120 -0.001 0.000 0.300 218 V C 1.468 177.525 176.094 -0.061 0.000 1.034 218 V CA 1.567 63.831 62.300 -0.061 0.000 1.115 218 V CB 0.136 31.939 31.823 -0.033 0.000 0.934 218 V HN 1.089 nan 8.190 nan 0.000 0.485 219 G N 3.819 112.564 108.800 -0.091 0.000 2.168 219 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.257 219 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.257 219 G C 1.005 175.877 174.900 -0.048 0.000 0.997 219 G CA 0.579 45.627 45.100 -0.087 0.000 0.708 219 G HN 1.404 nan 8.290 nan 0.000 0.520 220 A N -0.473 122.333 122.820 -0.023 0.000 1.917 220 A HA 0.161 4.480 4.320 -0.001 0.000 0.219 220 A C 1.883 179.476 177.584 0.016 0.000 1.182 220 A CA 1.646 53.687 52.037 0.007 0.000 0.633 220 A CB -0.182 18.839 19.000 0.035 0.000 0.819 220 A HN 0.988 nan 8.150 nan 0.000 0.448 221 L N 1.085 122.323 121.223 0.025 0.000 3.064 221 L HA 0.218 4.557 4.340 -0.001 0.000 0.233 221 L C 0.332 177.194 176.870 -0.014 0.000 1.333 221 L CA -0.040 54.815 54.840 0.025 0.000 1.140 221 L CB -0.568 41.541 42.059 0.085 0.000 1.519 221 L HN 0.492 nan 8.230 nan 0.000 0.493 222 T N -4.266 110.271 114.554 -0.028 0.000 2.887 222 T HA 0.799 5.148 4.350 -0.001 0.000 0.292 222 T C 0.573 175.312 174.700 0.066 0.000 1.087 222 T CA 0.042 62.139 62.100 -0.005 0.000 1.009 222 T CB 2.640 71.425 68.868 -0.139 0.000 1.203 222 T HN 0.337 nan 8.240 nan 0.000 0.518 223 G N 1.299 110.178 108.800 0.132 0.000 2.561 223 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.289 223 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.289 223 G C 1.250 176.192 174.900 0.070 0.000 1.169 223 G CA 1.068 46.223 45.100 0.092 0.000 0.980 223 G HN 1.884 nan 8.290 nan 0.000 0.550 224 A N -0.326 122.524 122.820 0.050 0.000 2.067 224 A HA 0.094 4.414 4.320 -0.001 0.000 0.219 224 A C 1.835 179.444 177.584 0.041 0.000 1.158 224 A CA 2.147 54.209 52.037 0.042 0.000 0.661 224 A CB -0.302 18.719 19.000 0.035 0.000 0.801 224 A HN 0.609 nan 8.150 nan 0.000 0.452 225 N N 0.216 118.939 118.700 0.038 0.000 2.268 225 N HA 0.257 4.996 4.740 -0.001 0.000 0.204 225 N C 0.364 175.887 175.510 0.021 0.000 1.124 225 N CA 0.613 53.681 53.050 0.029 0.000 0.838 225 N CB 0.061 38.562 38.487 0.024 0.000 0.994 225 N HN 0.435 nan 8.380 nan 0.000 0.489 226 A N 0.911 123.755 122.820 0.040 0.000 2.520 226 A HA 0.198 4.517 4.320 -0.001 0.000 0.235 226 A C 0.705 178.271 177.584 -0.030 0.000 1.065 226 A CA -0.177 51.886 52.037 0.044 0.000 0.764 226 A CB 0.163 19.229 19.000 0.108 0.000 1.002 226 A HN 0.271 nan 8.150 nan 0.000 0.502 227 L N 1.402 122.552 121.223 -0.122 0.000 2.483 227 L HA 0.340 4.679 4.340 -0.001 0.000 0.275 227 L C 1.045 177.838 176.870 -0.127 0.000 1.220 227 L CA 0.202 54.842 54.840 -0.334 0.000 0.833 227 L CB 0.293 41.964 42.059 -0.646 0.000 1.102 227 L HN 0.922 nan 8.230 nan 0.000 0.490 228 T N -0.658 113.882 114.554 -0.024 0.000 2.906 228 T HA 0.873 5.222 4.350 -0.001 0.000 0.295 228 T C -0.601 174.151 174.700 0.087 0.000 1.061 228 T CA -0.539 61.584 62.100 0.039 0.000 1.000 228 T CB 2.395 71.306 68.868 0.072 0.000 1.103 228 T HN 0.875 nan 8.240 nan 0.000 0.486 229 A N 1.288 124.072 122.820 -0.061 0.000 2.557 229 A HA 0.962 5.281 4.320 -0.001 0.000 0.292 229 A C -0.738 176.774 177.584 -0.121 0.000 1.139 229 A CA -0.800 51.183 52.037 -0.090 0.000 0.665 229 A CB 1.156 19.993 19.000 -0.271 0.000 1.285 229 A HN 1.603 nan 8.150 nan 0.000 0.433 230 K N -0.906 119.463 120.400 -0.052 0.000 2.444 230 K HA 0.801 5.120 4.320 -0.001 0.000 0.252 230 K C -0.674 175.957 176.600 0.053 0.000 0.993 230 K CA -0.464 55.818 56.287 -0.009 0.000 0.847 230 K CB 0.793 33.309 32.500 0.028 0.000 1.340 230 K HN 1.329 nan 8.250 nan 0.000 0.446 231 V N 1.644 121.604 119.914 0.077 0.000 2.540 231 V HA 0.394 4.514 4.120 -0.001 0.000 0.297 231 V C 1.802 177.947 176.094 0.086 0.000 1.024 231 V CA 1.988 64.356 62.300 0.114 0.000 1.105 231 V CB -0.090 31.790 31.823 0.096 0.000 0.938 231 V HN 1.453 nan 8.190 nan 0.000 0.482 232 G N 3.651 112.500 108.800 0.082 0.000 2.213 232 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 232 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 232 G C 0.225 175.159 174.900 0.057 0.000 0.992 232 G CA 0.206 45.333 45.100 0.045 0.000 0.632 232 G HN 0.736 nan 8.290 nan 0.000 0.511 233 E N 1.286 121.549 120.200 0.105 0.000 2.283 233 E HA 0.528 4.877 4.350 -0.001 0.000 0.278 233 E C -0.437 176.244 176.600 0.135 0.000 1.027 233 E CA -0.092 56.383 56.400 0.126 0.000 0.843 233 E CB 0.548 30.337 29.700 0.148 0.000 1.062 233 E HN 0.110 nan 8.360 nan 0.000 0.401 234 T N 3.741 118.360 114.554 0.107 0.000 2.767 234 T HA 0.333 4.682 4.350 -0.001 0.000 0.284 234 T C -0.371 174.414 174.700 0.141 0.000 0.973 234 T CA -0.708 61.444 62.100 0.087 0.000 0.996 234 T CB 0.898 69.827 68.868 0.102 0.000 0.927 234 T HN 0.388 nan 8.240 nan 0.000 0.456 235 V N 2.416 122.412 119.914 0.136 0.000 2.667 235 V HA 0.806 4.925 4.120 -0.001 0.000 0.308 235 V C -0.579 175.543 176.094 0.047 0.000 1.048 235 V CA -1.261 61.118 62.300 0.133 0.000 0.928 235 V CB 1.557 33.544 31.823 0.273 0.000 1.004 235 V HN 0.695 nan 8.190 nan 0.000 0.444 236 L N 5.053 126.207 121.223 -0.115 0.000 2.272 236 L HA 0.604 4.943 4.340 -0.001 0.000 0.289 236 L C -0.662 176.141 176.870 -0.111 0.000 1.032 236 L CA -0.161 54.538 54.840 -0.235 0.000 0.810 236 L CB 0.945 42.524 42.059 -0.800 0.000 1.205 236 L HN 0.743 nan 8.230 nan 0.000 0.422 237 L N 7.048 128.266 121.223 -0.010 0.000 2.264 237 L HA 0.463 4.802 4.340 -0.001 0.000 0.287 237 L C -0.456 176.463 176.870 0.082 0.000 1.039 237 L CA -0.381 54.473 54.840 0.022 0.000 0.829 237 L CB 0.965 43.001 42.059 -0.039 0.000 1.211 237 L HN 0.562 nan 8.230 nan 0.000 0.427 238 I N 2.563 123.157 120.570 0.039 0.000 2.342 238 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 238 I C -0.209 175.952 176.117 0.073 0.000 1.010 238 I CA -0.183 61.149 61.300 0.054 0.000 1.308 238 I CB 0.806 38.797 38.000 -0.014 0.000 1.400 238 I HN 0.543 nan 8.210 nan 0.000 0.488 239 H N 4.542 123.634 119.070 0.037 0.000 2.823 239 H HA 0.465 5.021 4.556 -0.001 0.000 0.332 239 H C -0.752 174.532 175.328 -0.074 0.000 0.980 239 H CA -0.493 55.553 56.048 -0.004 0.000 1.286 239 H CB 1.199 31.027 29.762 0.110 0.000 1.541 239 H HN 0.667 nan 8.280 nan 0.000 0.521 240 S N 4.627 120.284 115.700 -0.071 0.000 2.501 240 S HA 0.437 4.907 4.470 -0.001 0.000 0.301 240 S C -0.756 173.749 174.600 -0.159 0.000 1.096 240 S CA -0.987 57.146 58.200 -0.111 0.000 1.063 240 S CB 2.301 65.379 63.200 -0.203 0.000 1.042 240 S HN 0.636 nan 8.310 nan 0.000 0.494 241 Q N 0.951 120.659 119.800 -0.153 0.000 2.295 241 Q HA 0.502 4.841 4.340 -0.001 0.000 0.259 241 Q C 0.046 175.932 176.000 -0.191 0.000 0.966 241 Q CA -0.451 55.229 55.803 -0.205 0.000 0.763 241 Q CB 1.772 30.434 28.738 -0.127 0.000 1.283 241 Q HN 0.959 nan 8.270 nan 0.000 0.445 242 A N 3.220 125.893 122.820 -0.245 0.000 2.169 242 A HA -0.016 4.303 4.320 -0.001 0.000 0.212 242 A C 1.160 178.653 177.584 -0.151 0.000 1.153 242 A CA 1.397 53.312 52.037 -0.204 0.000 0.756 242 A CB 0.152 19.007 19.000 -0.242 0.000 0.813 242 A HN 0.649 nan 8.150 nan 0.000 0.471 243 N N -1.837 116.802 118.700 -0.102 0.000 2.166 243 N HA 0.152 4.891 4.740 -0.001 0.000 0.222 243 N C 0.084 175.592 175.510 -0.004 0.000 1.282 243 N CA -0.008 53.019 53.050 -0.039 0.000 0.890 243 N CB 0.581 39.076 38.487 0.014 0.000 1.114 243 N HN 0.295 nan 8.380 nan 0.000 0.494 244 R N 0.163 120.648 120.500 -0.025 0.000 2.643 244 R HA 0.245 4.584 4.340 -0.001 0.000 0.269 244 R C -1.559 174.699 176.300 -0.069 0.000 1.037 244 R CA -0.645 55.451 56.100 -0.006 0.000 0.894 244 R CB 0.973 31.299 30.300 0.042 0.000 1.238 244 R HN 0.053 nan 8.270 nan 0.000 0.459 245 D N 1.194 121.549 120.400 -0.075 0.000 2.423 245 D HA 0.101 4.740 4.640 -0.001 0.000 0.238 245 D C -0.117 176.061 176.300 -0.204 0.000 1.142 245 D CA 0.777 54.641 54.000 -0.227 0.000 0.884 245 D CB 1.519 42.260 40.800 -0.099 0.000 1.199 245 D HN 0.393 nan 8.370 nan 0.000 0.438 246 T N -0.262 114.074 114.554 -0.363 0.000 2.883 246 T HA 0.584 4.934 4.350 -0.001 0.000 0.296 246 T C -1.318 173.198 174.700 -0.306 0.000 1.117 246 T CA -1.012 60.938 62.100 -0.249 0.000 1.006 246 T CB 1.068 69.822 68.868 -0.190 0.000 1.191 246 T HN 0.504 nan 8.240 nan 0.000 0.508 247 R N 1.990 122.368 120.500 -0.203 0.000 2.629 247 R HA 0.407 4.746 4.340 -0.001 0.000 0.275 247 R C -3.172 172.896 176.300 -0.387 0.000 1.719 247 R CA -1.822 54.184 56.100 -0.157 0.000 1.472 247 R CB 0.699 31.044 30.300 0.074 0.000 1.237 247 R HN 0.318 nan 8.270 nan 0.000 0.589 248 P HA 0.020 nan 4.420 nan 0.000 0.269 248 P C -1.049 175.567 177.300 -1.140 0.000 1.209 248 P CA 0.168 62.643 63.100 -1.041 0.000 0.776 248 P CB 0.447 31.422 31.700 -1.207 0.000 0.876 249 H N 1.403 119.965 119.070 -0.847 0.000 2.954 249 H HA 0.542 5.097 4.556 -0.001 0.000 0.361 249 H C -1.791 173.439 175.328 -0.162 0.000 1.122 249 H CA -0.862 54.898 56.048 -0.480 0.000 1.217 249 H CB 0.828 30.524 29.762 -0.109 0.000 1.776 249 H HN 0.172 nan 8.280 nan 0.000 0.533 250 L N 6.504 127.509 121.223 -0.363 0.000 2.262 250 L HA 0.424 4.763 4.340 -0.001 0.000 0.288 250 L C -0.912 175.885 176.870 -0.121 0.000 1.035 250 L CA -0.265 54.576 54.840 0.002 0.000 0.820 250 L CB 0.201 42.295 42.059 0.059 0.000 1.204 250 L HN 0.630 nan 8.230 nan 0.000 0.424 251 I N 6.314 127.032 120.570 0.247 0.000 2.587 251 I HA 0.244 4.413 4.170 -0.001 0.000 0.284 251 I C 1.431 177.662 176.117 0.191 0.000 1.134 251 I CA 0.784 62.261 61.300 0.296 0.000 1.410 251 I CB 0.155 38.335 38.000 0.299 0.000 1.392 251 I HN 0.918 nan 8.210 nan 0.000 0.545 252 G N 4.186 113.050 108.800 0.106 0.000 2.195 252 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.246 252 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.246 252 G C 0.321 175.322 174.900 0.169 0.000 0.984 252 G CA -0.126 45.013 45.100 0.066 0.000 0.633 252 G HN 1.005 nan 8.290 nan 0.000 0.525 253 G N -1.520 107.280 108.800 -0.001 0.000 3.251 253 G HA2 0.781 4.740 3.960 -0.001 0.000 0.248 253 G HA3 0.781 4.740 3.960 -0.001 0.000 0.248 253 G C -0.948 173.468 174.900 -0.806 0.000 1.320 253 G CA -0.236 44.675 45.100 -0.316 0.000 0.982 253 G HN 0.612 nan 8.290 nan 0.000 0.575 254 H N -2.517 116.154 119.070 -0.665 0.000 2.960 254 H HA 0.556 5.111 4.556 -0.001 0.000 0.323 254 H C 0.020 175.193 175.328 -0.259 0.000 1.326 254 H CA -0.140 55.754 56.048 -0.257 0.000 1.124 254 H CB 1.725 31.448 29.762 -0.064 0.000 1.853 254 H HN 0.792 nan 8.280 nan 0.000 0.536 255 G N 0.276 109.084 108.800 0.014 0.000 2.404 255 G HA2 0.134 4.094 3.960 -0.001 0.000 0.316 255 G HA3 0.134 4.094 3.960 -0.001 0.000 0.316 255 G C -0.179 174.589 174.900 -0.220 0.000 1.074 255 G CA -0.339 44.542 45.100 -0.364 0.000 0.989 255 G HN 0.575 nan 8.290 nan 0.000 0.430 256 D N 2.079 122.414 120.400 -0.108 0.000 2.097 256 D HA -0.043 4.596 4.640 -0.001 0.000 0.195 256 D C -0.019 175.896 176.300 -0.642 0.000 0.989 256 D CA 1.213 55.032 54.000 -0.301 0.000 0.827 256 D CB 0.224 40.911 40.800 -0.189 0.000 0.966 256 D HN 0.569 nan 8.370 nan 0.000 0.456 257 W N -0.364 120.803 121.300 -0.222 0.000 2.900 257 W HA 0.493 5.153 4.660 -0.001 0.000 0.336 257 W C -1.205 175.010 176.519 -0.507 0.000 1.064 257 W CA -0.764 56.345 57.345 -0.394 0.000 1.237 257 W CB 1.745 30.961 29.460 -0.406 0.000 1.391 257 W HN -0.458 nan 8.180 nan 0.000 0.468 258 V N 2.727 122.419 119.914 -0.370 0.000 2.577 258 V HA 0.385 4.504 4.120 -0.001 0.000 0.303 258 V C -0.845 175.050 176.094 -0.331 0.000 1.042 258 V CA -0.983 61.086 62.300 -0.385 0.000 0.872 258 V CB 1.759 33.235 31.823 -0.579 0.000 0.998 258 V HN 0.549 nan 8.190 nan 0.000 0.423 259 W N 4.124 125.419 121.300 -0.009 0.000 2.296 259 W HA 0.306 4.965 4.660 -0.001 0.000 0.333 259 W C 1.191 177.702 176.519 -0.012 0.000 0.931 259 W CA -0.365 56.994 57.345 0.023 0.000 1.538 259 W CB 1.019 30.523 29.460 0.074 0.000 1.417 259 W HN 0.973 nan 8.180 nan 0.000 0.380 260 E N -0.074 120.225 120.200 0.166 0.000 2.152 260 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 260 E C 1.688 178.374 176.600 0.144 0.000 0.983 260 E CA 1.801 58.316 56.400 0.193 0.000 0.818 260 E CB -0.182 29.672 29.700 0.256 0.000 0.758 260 E HN 0.194 nan 8.360 nan 0.000 0.467 261 T N -3.107 111.516 114.554 0.114 0.000 3.088 261 T HA 0.252 4.601 4.350 -0.001 0.000 0.259 261 T C 1.599 176.262 174.700 -0.062 0.000 1.122 261 T CA 0.359 62.484 62.100 0.042 0.000 1.095 261 T CB 0.169 69.067 68.868 0.049 0.000 0.930 261 T HN 0.489 nan 8.240 nan 0.000 0.508 262 G N 1.410 110.180 108.800 -0.050 0.000 2.136 262 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.242 262 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.242 262 G C -0.212 174.298 174.900 -0.650 0.000 0.989 262 G CA -0.187 44.740 45.100 -0.287 0.000 0.682 262 G HN 0.554 nan 8.290 nan 0.000 0.522 263 K N 0.119 120.279 120.400 -0.401 0.000 2.425 263 K HA 0.547 4.866 4.320 -0.001 0.000 0.259 263 K C 0.415 176.872 176.600 -0.238 0.000 0.978 263 K CA -1.197 54.825 56.287 -0.443 0.000 0.883 263 K CB 0.791 33.163 32.500 -0.214 0.000 1.110 263 K HN -0.017 nan 8.250 nan 0.000 0.436 264 F N 0.823 120.606 119.950 -0.278 0.000 2.502 264 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 264 F C 1.949 177.719 175.800 -0.050 0.000 1.111 264 F CA 0.381 58.146 58.000 -0.391 0.000 1.445 264 F CB -0.634 38.071 39.000 -0.491 0.000 1.081 264 F HN 0.621 nan 8.300 nan 0.000 0.558 265 A N -0.752 122.161 122.820 0.155 0.000 2.167 265 A HA -0.025 4.295 4.320 -0.001 0.000 0.214 265 A C 1.064 178.746 177.584 0.163 0.000 1.151 265 A CA 0.299 52.420 52.037 0.141 0.000 0.735 265 A CB -0.585 18.472 19.000 0.096 0.000 0.802 265 A HN 0.159 nan 8.150 nan 0.000 0.467 266 N N 1.345 120.176 118.700 0.218 0.000 2.498 266 N HA 0.300 5.040 4.740 -0.001 0.000 0.287 266 N C -2.967 172.707 175.510 0.274 0.000 1.097 266 N CA -1.425 51.752 53.050 0.211 0.000 0.973 266 N CB 0.666 39.266 38.487 0.188 0.000 1.153 266 N HN 0.106 nan 8.380 nan 0.000 0.472 267 P HA 0.105 nan 4.420 nan 0.000 0.264 267 P C -2.399 174.848 177.300 -0.088 0.000 1.193 267 P CA -0.664 62.461 63.100 0.041 0.000 0.763 267 P CB -0.170 31.537 31.700 0.012 0.000 0.810 268 P HA 0.146 nan 4.420 nan 0.000 0.274 268 P C -0.307 176.896 177.300 -0.162 0.000 1.246 268 P CA -0.072 62.606 63.100 -0.703 0.000 0.795 268 P CB 0.926 31.808 31.700 -1.364 0.000 1.006 269 Q N 0.390 120.107 119.800 -0.139 0.000 2.226 269 Q HA 0.390 4.729 4.340 -0.001 0.000 0.256 269 Q C 0.249 176.193 176.000 -0.093 0.000 0.962 269 Q CA -0.690 55.093 55.803 -0.032 0.000 0.887 269 Q CB 1.814 30.520 28.738 -0.053 0.000 1.282 269 Q HN 0.472 nan 8.270 nan 0.000 0.449 270 R N 0.227 120.595 120.500 -0.220 0.000 2.778 270 R HA 0.429 4.769 4.340 -0.001 0.000 0.277 270 R C -0.794 175.293 176.300 -0.354 0.000 0.977 270 R CA -0.636 55.125 56.100 -0.564 0.000 0.950 270 R CB 1.098 30.739 30.300 -1.098 0.000 1.165 270 R HN 0.514 nan 8.270 nan 0.000 0.474 271 D N 0.266 120.443 120.400 -0.371 0.000 3.041 271 D HA -0.141 4.498 4.640 -0.001 0.000 0.220 271 D C -0.334 175.936 176.300 -0.050 0.000 1.157 271 D CA 0.872 54.733 54.000 -0.233 0.000 0.876 271 D CB -1.036 39.623 40.800 -0.235 0.000 1.107 271 D HN 0.484 nan 8.370 nan 0.000 0.422 272 L N 1.181 122.395 121.223 -0.015 0.000 2.453 272 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 272 L C 2.220 179.269 176.870 0.297 0.000 1.182 272 L CA 0.307 55.231 54.840 0.141 0.000 0.858 272 L CB 0.469 42.632 42.059 0.173 0.000 1.120 272 L HN 0.134 nan 8.230 nan 0.000 0.474 273 E N 1.029 121.397 120.200 0.281 0.000 2.060 273 E HA -0.000 4.349 4.350 -0.001 0.000 0.189 273 E C -0.150 176.623 176.600 0.289 0.000 0.974 273 E CA 0.561 57.115 56.400 0.257 0.000 0.808 273 E CB 0.219 30.049 29.700 0.217 0.000 0.768 273 E HN 0.589 nan 8.360 nan 0.000 0.453 274 T N 0.816 115.543 114.554 0.289 0.000 2.971 274 T HA 0.411 4.760 4.350 -0.001 0.000 0.304 274 T C -1.409 173.455 174.700 0.272 0.000 1.038 274 T CA -0.899 61.283 62.100 0.137 0.000 1.007 274 T CB 1.021 69.902 68.868 0.021 0.000 1.055 274 T HN 0.389 nan 8.240 nan 0.000 0.451 275 W N 1.884 123.236 121.300 0.087 0.000 3.052 275 W HA 0.892 5.551 4.660 -0.001 0.000 0.366 275 W C -1.404 175.219 176.519 0.175 0.000 1.438 275 W CA -1.400 56.009 57.345 0.107 0.000 1.266 275 W CB 0.651 30.160 29.460 0.082 0.000 1.720 275 W HN 0.496 nan 8.180 nan 0.000 0.657 276 F N 2.308 122.379 119.950 0.202 0.000 2.617 276 F HA 0.449 4.975 4.527 -0.001 0.000 0.325 276 F C -1.243 174.604 175.800 0.079 0.000 1.179 276 F CA -1.610 56.423 58.000 0.055 0.000 0.965 276 F CB 0.847 39.877 39.000 0.051 0.000 1.232 276 F HN 0.128 nan 8.300 nan 0.000 0.461 277 I N 6.023 126.310 120.570 -0.471 0.000 2.307 277 I HA 0.347 4.516 4.170 -0.001 0.000 0.289 277 I C 0.286 176.005 176.117 -0.664 0.000 1.021 277 I CA -0.579 60.492 61.300 -0.381 0.000 1.224 277 I CB 1.001 38.861 38.000 -0.233 0.000 1.376 277 I HN 0.538 nan 8.210 nan 0.000 0.470 278 R N 3.424 123.663 120.500 -0.435 0.000 2.537 278 R HA 0.277 4.616 4.340 -0.001 0.000 0.280 278 R C 0.880 177.072 176.300 -0.180 0.000 1.058 278 R CA -0.094 55.831 56.100 -0.291 0.000 1.057 278 R CB 0.289 30.569 30.300 -0.033 0.000 0.973 278 R HN 0.829 nan 8.270 nan 0.000 0.438 279 G N 0.859 109.577 108.800 -0.135 0.000 2.225 279 G HA2 0.297 4.257 3.960 -0.001 0.000 0.245 279 G HA3 0.297 4.257 3.960 -0.001 0.000 0.245 279 G C 0.794 175.683 174.900 -0.019 0.000 1.249 279 G CA 0.242 45.298 45.100 -0.073 0.000 0.919 279 G HN 0.841 nan 8.290 nan 0.000 0.486 280 G N 0.406 109.198 108.800 -0.013 0.000 2.165 280 G HA2 0.157 4.116 3.960 -0.001 0.000 0.226 280 G HA3 0.157 4.116 3.960 -0.001 0.000 0.226 280 G C 0.297 175.292 174.900 0.158 0.000 1.035 280 G CA 0.688 45.848 45.100 0.100 0.000 0.744 280 G HN 2.224 nan 8.290 nan 0.000 0.501 281 S N -1.805 113.912 115.700 0.028 0.000 2.596 281 S HA 0.964 5.434 4.470 -0.001 0.000 0.270 281 S C -0.420 174.147 174.600 -0.055 0.000 1.155 281 S CA 0.187 58.398 58.200 0.018 0.000 0.827 281 S CB 2.027 65.229 63.200 0.003 0.000 1.130 281 S HN 2.008 nan 8.310 nan 0.000 0.467 282 A N 0.259 123.033 122.820 -0.076 0.000 2.365 282 A HA 0.957 5.276 4.320 -0.001 0.000 0.318 282 A C 0.243 177.782 177.584 -0.074 0.000 1.091 282 A CA -0.372 51.621 52.037 -0.074 0.000 0.763 282 A CB 1.134 20.076 19.000 -0.097 0.000 1.248 282 A HN 1.624 nan 8.150 nan 0.000 0.442 283 G N -0.542 108.272 108.800 0.024 0.000 2.685 283 G HA2 0.835 4.794 3.960 -0.001 0.000 0.298 283 G HA3 0.835 4.794 3.960 -0.001 0.000 0.298 283 G C -0.669 174.314 174.900 0.139 0.000 1.277 283 G CA -0.166 44.979 45.100 0.076 0.000 0.986 283 G HN 1.775 nan 8.290 nan 0.000 0.487 284 A N -1.190 121.748 122.820 0.197 0.000 2.455 284 A HA 0.898 5.217 4.320 -0.001 0.000 0.300 284 A C -0.486 177.234 177.584 0.226 0.000 1.040 284 A CA -0.020 52.155 52.037 0.229 0.000 0.697 284 A CB 1.616 20.768 19.000 0.254 0.000 1.265 284 A HN 2.085 nan 8.150 nan 0.000 0.407 285 A N 1.829 124.713 122.820 0.106 0.000 2.371 285 A HA 0.760 5.080 4.320 -0.001 0.000 0.311 285 A C -0.990 176.613 177.584 0.032 0.000 1.068 285 A CA -0.409 51.571 52.037 -0.095 0.000 0.744 285 A CB 0.904 19.602 19.000 -0.505 0.000 1.239 285 A HN 0.851 nan 8.150 nan 0.000 0.435 286 L N 2.015 123.282 121.223 0.074 0.000 2.307 286 L HA 0.543 4.882 4.340 -0.001 0.000 0.282 286 L C -1.021 175.906 176.870 0.095 0.000 1.051 286 L CA -0.535 54.378 54.840 0.122 0.000 0.804 286 L CB 1.360 43.569 42.059 0.250 0.000 1.197 286 L HN 0.784 nan 8.230 nan 0.000 0.431 287 Y N 1.395 121.628 120.300 -0.111 0.000 2.433 287 Y HA 0.368 4.918 4.550 -0.001 0.000 0.337 287 Y C -0.641 175.100 175.900 -0.265 0.000 1.026 287 Y CA -0.862 57.095 58.100 -0.239 0.000 1.037 287 Y CB 2.103 40.331 38.460 -0.387 0.000 1.245 287 Y HN 0.431 nan 8.280 nan 0.000 0.443 288 T N 7.216 121.262 114.554 -0.847 0.000 2.743 288 T HA 0.369 4.719 4.350 -0.001 0.000 0.292 288 T C -0.675 173.415 174.700 -1.017 0.000 0.972 288 T CA -0.281 61.430 62.100 -0.648 0.000 0.967 288 T CB -0.321 68.359 68.868 -0.312 0.000 0.926 288 T HN 0.338 nan 8.240 nan 0.000 0.459 289 F N 2.630 122.294 119.950 -0.477 0.000 2.538 289 F HA 0.210 4.736 4.527 -0.001 0.000 0.371 289 F C 1.572 177.288 175.800 -0.139 0.000 1.087 289 F CA 0.058 57.903 58.000 -0.259 0.000 1.250 289 F CB 0.730 39.684 39.000 -0.075 0.000 1.110 289 F HN 0.507 nan 8.300 nan 0.000 0.570 290 K N 0.715 121.199 120.400 0.140 0.000 2.425 290 K HA 0.156 4.476 4.320 -0.001 0.000 0.201 290 K C -0.136 176.512 176.600 0.079 0.000 1.128 290 K CA 0.048 56.375 56.287 0.067 0.000 1.000 290 K CB 0.600 33.102 32.500 0.004 0.000 0.961 290 K HN 0.463 nan 8.250 nan 0.000 0.555 291 Q N 0.919 120.859 119.800 0.233 0.000 2.375 291 Q HA 0.368 4.707 4.340 -0.001 0.000 0.271 291 Q C -2.659 173.570 176.000 0.381 0.000 1.074 291 Q CA -2.191 53.708 55.803 0.159 0.000 0.808 291 Q CB 2.123 30.868 28.738 0.011 0.000 1.327 291 Q HN -0.037 nan 8.270 nan 0.000 0.441 292 P HA 0.517 nan 4.420 nan 0.000 0.277 292 P C -0.083 177.438 177.300 0.369 0.000 1.271 292 P CA 0.178 63.474 63.100 0.327 0.000 0.795 292 P CB 0.992 32.851 31.700 0.266 0.000 1.101 293 G N -1.730 107.228 108.800 0.263 0.000 2.354 293 G HA2 0.059 4.018 3.960 -0.001 0.000 0.582 293 G HA3 0.059 4.018 3.960 -0.001 0.000 0.582 293 G C -1.656 173.344 174.900 0.166 0.000 1.316 293 G CA -0.714 44.479 45.100 0.155 0.000 0.995 293 G HN 0.390 nan 8.290 nan 0.000 0.573 294 V N 1.456 121.401 119.914 0.051 0.000 2.348 294 V HA 0.491 4.610 4.120 -0.001 0.000 0.270 294 V C -0.353 175.774 176.094 0.055 0.000 1.037 294 V CA -0.495 61.840 62.300 0.058 0.000 0.872 294 V CB 0.235 32.009 31.823 -0.082 0.000 1.002 294 V HN 0.541 nan 8.190 nan 0.000 0.464 295 Y N 2.656 123.007 120.300 0.084 0.000 2.301 295 Y HA 0.641 5.190 4.550 -0.001 0.000 0.325 295 Y C 0.659 176.686 175.900 0.212 0.000 1.203 295 Y CA -0.532 57.673 58.100 0.175 0.000 1.255 295 Y CB 1.196 39.824 38.460 0.280 0.000 1.232 295 Y HN 0.653 nan 8.280 nan 0.000 0.501 296 A N 2.676 125.732 122.820 0.392 0.000 2.305 296 A HA 0.530 4.849 4.320 -0.001 0.000 0.322 296 A C -1.887 175.951 177.584 0.424 0.000 1.187 296 A CA -0.512 51.782 52.037 0.428 0.000 0.825 296 A CB 0.194 19.402 19.000 0.348 0.000 1.164 296 A HN 0.679 nan 8.150 nan 0.000 0.498 297 Y N 3.436 123.894 120.300 0.262 0.000 2.328 297 Y HA 0.595 5.144 4.550 -0.001 0.000 0.336 297 Y C -1.016 175.046 175.900 0.270 0.000 0.960 297 Y CA -1.252 56.994 58.100 0.243 0.000 1.134 297 Y CB 1.258 39.868 38.460 0.251 0.000 1.166 297 Y HN 0.782 nan 8.280 nan 0.000 0.464 298 L N 2.831 123.895 121.223 -0.265 0.000 2.568 298 L HA 0.553 4.892 4.340 -0.001 0.000 0.257 298 L C -1.182 175.528 176.870 -0.266 0.000 1.024 298 L CA -1.272 53.419 54.840 -0.247 0.000 0.854 298 L CB 1.122 42.956 42.059 -0.374 0.000 1.460 298 L HN 0.546 nan 8.230 nan 0.000 0.409 299 N N 0.528 119.111 118.700 -0.194 0.000 2.452 299 N HA 0.022 4.761 4.740 -0.001 0.000 0.266 299 N C 0.161 175.559 175.510 -0.188 0.000 1.175 299 N CA 0.260 53.209 53.050 -0.169 0.000 0.945 299 N CB 0.203 38.618 38.487 -0.120 0.000 1.063 299 N HN 0.790 nan 8.380 nan 0.000 0.472 300 H N 3.067 122.025 119.070 -0.187 0.000 2.592 300 H HA 0.050 4.605 4.556 -0.001 0.000 0.291 300 H C -0.301 174.965 175.328 -0.102 0.000 1.052 300 H CA 0.028 55.981 56.048 -0.159 0.000 1.175 300 H CB -0.106 29.538 29.762 -0.197 0.000 1.378 300 H HN 0.505 nan 8.280 nan 0.000 0.576 301 N N 1.465 120.163 118.700 -0.003 0.000 2.415 301 N HA -0.011 4.728 4.740 -0.001 0.000 0.246 301 N C 1.096 176.558 175.510 -0.079 0.000 1.078 301 N CA -0.159 52.888 53.050 -0.006 0.000 0.942 301 N CB 0.448 38.934 38.487 -0.002 0.000 1.140 301 N HN 0.337 nan 8.380 nan 0.000 0.501 302 L N 3.781 124.964 121.223 -0.067 0.000 2.275 302 L HA -0.091 4.248 4.340 -0.001 0.000 0.215 302 L C 1.934 178.835 176.870 0.052 0.000 1.119 302 L CA 0.738 55.559 54.840 -0.031 0.000 0.790 302 L CB -0.118 41.958 42.059 0.027 0.000 0.919 302 L HN 0.572 nan 8.230 nan 0.000 0.443 303 I N -0.138 120.439 120.570 0.011 0.000 2.142 303 I HA -0.264 3.905 4.170 -0.001 0.000 0.240 303 I C 2.425 178.518 176.117 -0.040 0.000 1.078 303 I CA 1.386 62.688 61.300 0.004 0.000 1.343 303 I CB -0.343 37.653 38.000 -0.006 0.000 1.046 303 I HN 0.247 nan 8.210 nan 0.000 0.405 304 E N 1.062 121.219 120.200 -0.071 0.000 2.118 304 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 304 E C 2.298 178.778 176.600 -0.199 0.000 0.992 304 E CA 1.360 57.693 56.400 -0.112 0.000 0.804 304 E CB -0.201 29.443 29.700 -0.093 0.000 0.741 304 E HN 0.554 nan 8.360 nan 0.000 0.458 305 A N 0.747 123.402 122.820 -0.276 0.000 1.832 305 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 305 A C 1.812 179.087 177.584 -0.514 0.000 1.204 305 A CA 1.144 52.869 52.037 -0.520 0.000 0.606 305 A CB -0.603 17.947 19.000 -0.750 0.000 0.849 305 A HN 0.162 nan 8.150 nan 0.000 0.445 306 F N -0.364 119.494 119.950 -0.153 0.000 2.473 306 F HA 0.107 4.633 4.527 -0.001 0.000 0.294 306 F C 2.424 178.165 175.800 -0.097 0.000 1.103 306 F CA 0.933 58.862 58.000 -0.119 0.000 1.442 306 F CB 0.101 39.041 39.000 -0.100 0.000 1.097 306 F HN 0.143 nan 8.300 nan 0.000 0.547 307 E N 0.026 120.261 120.200 0.059 0.000 2.140 307 E HA 0.115 4.464 4.350 -0.001 0.000 0.191 307 E C 2.146 178.718 176.600 -0.046 0.000 0.973 307 E CA 0.831 57.235 56.400 0.007 0.000 0.829 307 E CB -0.082 29.616 29.700 -0.003 0.000 0.781 307 E HN 0.356 nan 8.360 nan 0.000 0.466 308 L N -1.214 119.959 121.223 -0.084 0.000 2.590 308 L HA 0.312 4.652 4.340 -0.001 0.000 0.227 308 L C 1.277 178.086 176.870 -0.102 0.000 1.099 308 L CA 0.554 55.329 54.840 -0.108 0.000 0.872 308 L CB 0.482 42.472 42.059 -0.115 0.000 1.088 308 L HN 0.239 nan 8.230 nan 0.000 0.479 309 G N 0.224 108.928 108.800 -0.159 0.000 2.205 309 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.180 309 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.180 309 G C 0.435 175.101 174.900 -0.391 0.000 1.004 309 G CA -0.146 44.832 45.100 -0.204 0.000 0.670 309 G HN 0.298 nan 8.290 nan 0.000 0.496 310 A N 0.188 122.713 122.820 -0.490 0.000 3.063 310 A HA 0.866 5.185 4.320 -0.001 0.000 0.263 310 A C 0.736 177.567 177.584 -1.256 0.000 1.736 310 A CA 1.278 52.792 52.037 -0.872 0.000 1.408 310 A CB -0.756 17.969 19.000 -0.458 0.000 1.108 310 A HN 2.106 nan 8.150 nan 0.000 0.621 311 A N -0.087 121.989 122.820 -1.241 0.000 2.566 311 A HA 0.831 5.150 4.320 -0.001 0.000 0.297 311 A C -0.096 177.226 177.584 -0.436 0.000 1.059 311 A CA 0.058 51.622 52.037 -0.788 0.000 0.691 311 A CB 0.988 19.586 19.000 -0.669 0.000 1.282 311 A HN 1.513 nan 8.150 nan 0.000 0.401 312 G N -0.311 108.463 108.800 -0.044 0.000 2.766 312 G HA2 0.694 4.653 3.960 -0.001 0.000 0.288 312 G HA3 0.694 4.653 3.960 -0.001 0.000 0.288 312 G C -1.343 173.625 174.900 0.114 0.000 1.408 312 G CA -0.540 44.584 45.100 0.039 0.000 0.852 312 G HN 0.857 nan 8.290 nan 0.000 0.487 313 H N -1.402 117.761 119.070 0.154 0.000 2.679 313 H HA 0.602 5.157 4.556 -0.001 0.000 0.367 313 H C -0.697 174.698 175.328 0.111 0.000 1.162 313 H CA -0.754 55.382 56.048 0.148 0.000 1.181 313 H CB 2.733 32.559 29.762 0.106 0.000 1.693 313 H HN 0.215 nan 8.280 nan 0.000 0.538 314 I N 2.111 122.850 120.570 0.281 0.000 2.439 314 I HA 0.204 4.373 4.170 -0.001 0.000 0.285 314 I C -0.514 175.664 176.117 0.102 0.000 1.021 314 I CA -0.664 60.705 61.300 0.116 0.000 1.091 314 I CB 1.729 39.772 38.000 0.073 0.000 1.242 314 I HN 0.298 nan 8.210 nan 0.000 0.439 315 K N 6.059 126.481 120.400 0.037 0.000 2.262 315 K HA 0.532 4.852 4.320 -0.001 0.000 0.282 315 K C -1.171 175.406 176.600 -0.039 0.000 1.066 315 K CA -0.357 55.950 56.287 0.033 0.000 0.901 315 K CB 1.256 33.779 32.500 0.037 0.000 1.089 315 K HN 0.404 nan 8.250 nan 0.000 0.476 316 V N 4.967 124.870 119.914 -0.018 0.000 2.409 316 V HA 0.227 4.346 4.120 -0.001 0.000 0.291 316 V C -0.114 175.990 176.094 0.017 0.000 1.020 316 V CA -0.924 61.310 62.300 -0.110 0.000 0.848 316 V CB 1.552 33.208 31.823 -0.279 0.000 0.990 316 V HN 0.720 nan 8.190 nan 0.000 0.430 317 E N 2.538 122.742 120.200 0.006 0.000 2.283 317 E HA 0.793 5.142 4.350 -0.001 0.000 0.267 317 E C 0.479 177.119 176.600 0.067 0.000 1.045 317 E CA 0.258 56.686 56.400 0.046 0.000 0.884 317 E CB 2.092 31.813 29.700 0.036 0.000 1.106 317 E HN 1.006 nan 8.360 nan 0.000 0.408 318 G N -0.131 108.721 108.800 0.086 0.000 2.325 318 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.285 318 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.285 318 G C -1.258 173.716 174.900 0.123 0.000 1.303 318 G CA -0.555 44.600 45.100 0.093 0.000 0.970 318 G HN 0.347 nan 8.290 nan 0.000 0.490 319 K N 0.249 120.718 120.400 0.115 0.000 2.211 319 K HA 0.493 4.812 4.320 -0.001 0.000 0.275 319 K C 0.058 176.761 176.600 0.172 0.000 1.024 319 K CA -0.530 55.839 56.287 0.137 0.000 0.887 319 K CB 0.858 33.413 32.500 0.092 0.000 1.084 319 K HN 0.838 nan 8.250 nan 0.000 0.463 320 W N 4.622 125.955 121.300 0.055 0.000 2.223 320 W HA 0.134 4.794 4.660 -0.001 0.000 0.334 320 W C -0.072 176.480 176.519 0.055 0.000 1.334 320 W CA 0.212 57.592 57.345 0.059 0.000 1.246 320 W CB 0.495 29.982 29.460 0.045 0.000 1.184 320 W HN 0.646 nan 8.180 nan 0.000 0.563 321 N N 4.518 122.771 118.700 -0.745 0.000 2.558 321 N HA 0.027 4.766 4.740 -0.001 0.000 0.242 321 N C 0.227 175.439 175.510 -0.496 0.000 0.979 321 N CA -0.113 52.661 53.050 -0.461 0.000 0.931 321 N CB 0.691 38.966 38.487 -0.354 0.000 1.122 321 N HN 0.327 nan 8.380 nan 0.000 0.508 322 D N 1.631 121.984 120.400 -0.078 0.000 2.312 322 D HA -0.119 4.520 4.640 -0.001 0.000 0.211 322 D C 0.997 177.325 176.300 0.047 0.000 0.964 322 D CA 0.766 54.840 54.000 0.124 0.000 0.877 322 D CB 0.347 41.263 40.800 0.193 0.000 0.924 322 D HN 0.655 nan 8.370 nan 0.000 0.515 323 D N -0.425 119.965 120.400 -0.018 0.000 2.123 323 D HA -0.051 4.588 4.640 -0.001 0.000 0.200 323 D C 2.127 178.411 176.300 -0.026 0.000 0.976 323 D CA 0.675 54.667 54.000 -0.013 0.000 0.831 323 D CB 0.071 40.858 40.800 -0.021 0.000 0.974 323 D HN 0.113 nan 8.370 nan 0.000 0.469 324 L N -0.938 120.233 121.223 -0.086 0.000 2.056 324 L HA 0.067 4.406 4.340 -0.001 0.000 0.207 324 L C 1.124 177.977 176.870 -0.028 0.000 1.078 324 L CA 0.529 55.322 54.840 -0.078 0.000 0.749 324 L CB -0.130 41.845 42.059 -0.140 0.000 0.901 324 L HN 0.192 nan 8.230 nan 0.000 0.433 325 M N -0.551 119.035 119.600 -0.023 0.000 2.325 325 M HA 0.330 4.809 4.480 -0.001 0.000 0.285 325 M C -1.690 174.828 176.300 0.364 0.000 1.119 325 M CA -0.506 54.892 55.300 0.163 0.000 0.959 325 M CB 2.185 34.929 32.600 0.239 0.000 1.737 325 M HN -0.205 nan 8.290 nan 0.000 0.486 326 K N 3.000 123.569 120.400 0.281 0.000 2.501 326 K HA 0.328 4.647 4.320 -0.001 0.000 0.252 326 K C -1.501 175.191 176.600 0.154 0.000 0.934 326 K CA -0.543 55.902 56.287 0.264 0.000 0.797 326 K CB 2.548 35.159 32.500 0.186 0.000 1.270 326 K HN 0.841 nan 8.250 nan 0.000 0.431 327 Q N 5.425 125.283 119.800 0.097 0.000 2.324 327 Q HA 0.089 4.428 4.340 -0.001 0.000 0.257 327 Q C 0.717 176.739 176.000 0.036 0.000 1.080 327 Q CA -0.266 55.560 55.803 0.039 0.000 0.907 327 Q CB 0.556 29.284 28.738 -0.017 0.000 1.274 327 Q HN 0.606 nan 8.270 nan 0.000 0.434 328 I N 2.430 123.022 120.570 0.037 0.000 2.277 328 I HA -0.041 4.128 4.170 -0.001 0.000 0.243 328 I C 0.478 176.606 176.117 0.018 0.000 1.094 328 I CA 1.347 62.665 61.300 0.031 0.000 1.393 328 I CB -0.297 37.722 38.000 0.033 0.000 1.078 328 I HN 0.490 nan 8.210 nan 0.000 0.417 329 K N 1.275 121.682 120.400 0.012 0.000 2.507 329 K HA 0.553 4.872 4.320 -0.001 0.000 0.252 329 K C -0.671 175.928 176.600 -0.003 0.000 0.943 329 K CA -0.389 55.900 56.287 0.004 0.000 0.808 329 K CB 2.778 35.281 32.500 0.005 0.000 1.142 329 K HN -0.018 nan 8.250 nan 0.000 0.426 330 A N 3.921 126.735 122.820 -0.010 0.000 2.406 330 A HA 0.358 4.678 4.320 -0.001 0.000 0.243 330 A C -1.998 175.577 177.584 -0.015 0.000 1.082 330 A CA -0.827 51.199 52.037 -0.018 0.000 0.786 330 A CB -0.656 18.329 19.000 -0.025 0.000 1.029 330 A HN 0.392 nan 8.150 nan 0.000 0.495 331 P HA 0.295 nan 4.420 nan 0.000 0.259 331 P C -0.335 176.956 177.300 -0.014 0.000 1.163 331 P CA 1.256 64.346 63.100 -0.016 0.000 0.760 331 P CB 0.312 32.000 31.700 -0.020 0.000 0.762 332 A N 4.301 127.115 122.820 -0.011 0.000 2.610 332 A HA 0.649 4.968 4.320 -0.001 0.000 0.291 332 A C -2.745 174.834 177.584 -0.008 0.000 1.086 332 A CA -1.215 50.816 52.037 -0.010 0.000 0.677 332 A CB -0.290 18.705 19.000 -0.008 0.000 1.278 332 A HN 0.340 nan 8.150 nan 0.000 0.414 333 P HA 0.280 nan 4.420 nan 0.000 0.265 333 P C -0.511 176.786 177.300 -0.005 0.000 1.187 333 P CA 0.196 63.291 63.100 -0.007 0.000 0.766 333 P CB 0.055 31.751 31.700 -0.006 0.000 0.820 334 I N 5.116 125.683 120.570 -0.005 0.000 2.662 334 I HA 0.013 4.182 4.170 -0.001 0.000 0.285 334 I C -1.180 174.935 176.117 -0.003 0.000 1.161 334 I CA -1.323 59.975 61.300 -0.004 0.000 1.415 334 I CB -0.433 37.565 38.000 -0.004 0.000 1.385 334 I HN 0.337 nan 8.210 nan 0.000 0.552 335 P HA 0.099 nan 4.420 nan 0.000 0.268 335 P C -0.241 177.058 177.300 -0.002 0.000 1.208 335 P CA -0.321 62.778 63.100 -0.002 0.000 0.777 335 P CB 0.452 32.152 31.700 -0.001 0.000 0.875 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.339 4.340 -0.001 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