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_D 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 0.000 176.220 176.300 -0.133 0.000 2.045 2 D CA 0.000 53.967 54.000 -0.054 0.000 0.868 2 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 3 A N 2.965 125.626 122.820 -0.265 0.000 2.019 3 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 3 A C 1.537 178.960 177.584 -0.269 0.000 1.164 3 A CA 1.472 53.186 52.037 -0.539 0.000 0.644 3 A CB -0.077 18.306 19.000 -1.028 0.000 0.805 3 A HN 0.523 nan 8.150 nan 0.000 0.449 4 D N -0.223 120.101 120.400 -0.127 0.000 2.144 4 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 4 D C 2.092 178.402 176.300 0.016 0.000 0.984 4 D CA 2.089 56.078 54.000 -0.019 0.000 0.834 4 D CB -0.121 40.657 40.800 -0.038 0.000 0.955 4 D HN 0.556 nan 8.370 nan 0.000 0.465 5 K N 0.100 120.486 120.400 -0.024 0.000 2.404 5 K HA 0.201 4.520 4.320 -0.000 0.000 0.194 5 K C 1.043 177.643 176.600 -0.000 0.000 1.023 5 K CA 0.059 56.338 56.287 -0.013 0.000 1.094 5 K CB -0.660 31.826 32.500 -0.023 0.000 0.841 5 K HN 0.149 nan 8.250 nan 0.000 0.523 6 L N 1.091 122.306 121.223 -0.014 0.000 2.453 6 L HA 0.277 4.617 4.340 -0.000 0.000 0.261 6 L C -2.207 174.696 176.870 0.055 0.000 1.179 6 L CA -2.217 52.608 54.840 -0.026 0.000 0.813 6 L CB 1.037 43.024 42.059 -0.119 0.000 1.110 6 L HN 0.069 nan 8.230 nan 0.000 0.466 7 P HA 0.047 nan 4.420 nan 0.000 0.268 7 P C -1.065 176.251 177.300 0.026 0.000 1.205 7 P CA 0.242 63.375 63.100 0.055 0.000 0.771 7 P CB 0.310 32.014 31.700 0.006 0.000 0.858 8 H N 0.651 119.680 119.070 -0.069 0.000 2.466 8 H HA 0.449 5.004 4.556 -0.000 0.000 0.338 8 H C 0.031 175.307 175.328 -0.087 0.000 1.091 8 H CA -0.427 55.571 56.048 -0.083 0.000 1.207 8 H CB 1.604 31.315 29.762 -0.085 0.000 1.466 8 H HN 0.385 nan 8.280 nan 0.000 0.493 9 T N 0.728 115.253 114.554 -0.047 0.000 2.886 9 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 9 T C -0.356 174.243 174.700 -0.169 0.000 1.012 9 T CA -1.241 60.806 62.100 -0.087 0.000 0.982 9 T CB 2.183 70.995 68.868 -0.093 0.000 1.018 9 T HN 0.383 nan 8.240 nan 0.000 0.451 10 K N 1.655 121.960 120.400 -0.159 0.000 2.172 10 K HA 0.666 4.986 4.320 -0.000 0.000 0.276 10 K C -0.853 175.580 176.600 -0.279 0.000 1.013 10 K CA -0.778 55.376 56.287 -0.222 0.000 0.913 10 K CB 1.720 34.139 32.500 -0.135 0.000 1.055 10 K HN 0.433 nan 8.250 nan 0.000 0.461 11 V N 2.523 122.168 119.914 -0.448 0.000 2.495 11 V HA 0.227 4.346 4.120 -0.000 0.000 0.298 11 V C -0.337 175.587 176.094 -0.282 0.000 1.031 11 V CA -0.787 61.247 62.300 -0.444 0.000 0.871 11 V CB 2.066 33.432 31.823 -0.761 0.000 0.988 11 V HN 0.782 nan 8.190 nan 0.000 0.432 12 T N 6.635 121.091 114.554 -0.163 0.000 2.749 12 T HA 0.523 4.873 4.350 -0.000 0.000 0.295 12 T C -0.009 174.689 174.700 -0.003 0.000 0.936 12 T CA -0.105 61.964 62.100 -0.051 0.000 1.060 12 T CB 0.380 69.240 68.868 -0.014 0.000 0.904 12 T HN 0.319 nan 8.240 nan 0.000 0.500 13 L N 3.554 124.823 121.223 0.076 0.000 2.418 13 L HA 0.611 4.951 4.340 -0.000 0.000 0.265 13 L C 0.471 177.434 176.870 0.155 0.000 1.143 13 L CA -0.718 54.219 54.840 0.161 0.000 0.809 13 L CB 0.778 42.951 42.059 0.189 0.000 1.124 13 L HN 0.426 nan 8.230 nan 0.000 0.456 14 V N -0.492 119.537 119.914 0.193 0.000 2.919 14 V HA 0.843 4.963 4.120 -0.000 0.000 0.316 14 V C 0.064 176.240 176.094 0.138 0.000 1.077 14 V CA -0.987 61.403 62.300 0.151 0.000 0.977 14 V CB 1.608 33.522 31.823 0.153 0.000 1.039 14 V HN 0.823 nan 8.190 nan 0.000 0.441 15 A N 3.701 126.588 122.820 0.112 0.000 2.440 15 A HA 0.673 4.993 4.320 -0.000 0.000 0.251 15 A C -2.171 175.477 177.584 0.106 0.000 1.089 15 A CA -1.151 50.946 52.037 0.101 0.000 0.779 15 A CB -0.698 18.349 19.000 0.080 0.000 1.022 15 A HN 0.856 nan 8.150 nan 0.000 0.492 16 P HA 0.030 nan 4.420 nan 0.000 0.267 16 P C -1.792 175.565 177.300 0.094 0.000 1.201 16 P CA -0.601 62.558 63.100 0.099 0.000 0.775 16 P CB 0.112 31.864 31.700 0.085 0.000 0.854 17 P HA -0.015 nan 4.420 nan 0.000 0.249 17 P C -0.020 177.424 177.300 0.239 0.000 1.229 17 P CA 0.699 63.882 63.100 0.139 0.000 0.788 17 P CB 0.413 32.162 31.700 0.082 0.000 1.072 18 Q N 0.162 120.079 119.800 0.195 0.000 2.382 18 Q HA 0.319 4.659 4.340 -0.000 0.000 0.229 18 Q C -0.083 175.984 176.000 0.112 0.000 1.006 18 Q CA -0.251 55.645 55.803 0.156 0.000 0.916 18 Q CB 1.279 30.096 28.738 0.132 0.000 1.235 18 Q HN -0.073 nan 8.270 nan 0.000 0.512 19 V N 1.430 121.390 119.914 0.078 0.000 2.656 19 V HA 0.153 4.273 4.120 -0.000 0.000 0.307 19 V C 0.067 176.219 176.094 0.097 0.000 1.051 19 V CA -0.964 61.371 62.300 0.059 0.000 0.893 19 V CB 1.580 33.411 31.823 0.013 0.000 0.999 19 V HN 0.867 nan 8.190 nan 0.000 0.426 20 H N 3.454 122.626 119.070 0.171 0.000 3.016 20 H HA 0.135 4.691 4.556 -0.000 0.000 0.345 20 H C -2.572 172.901 175.328 0.243 0.000 1.066 20 H CA -1.506 54.648 56.048 0.178 0.000 1.390 20 H CB 0.221 30.090 29.762 0.177 0.000 1.344 20 H HN 0.319 nan 8.280 nan 0.000 0.605 21 P HA -0.015 nan 4.420 nan 0.000 0.263 21 P C -0.290 177.187 177.300 0.296 0.000 1.175 21 P CA 0.922 64.126 63.100 0.174 0.000 0.761 21 P CB 0.223 31.998 31.700 0.125 0.000 0.794 22 H N -0.135 118.990 119.070 0.091 0.000 3.042 22 H HA 0.424 4.979 4.556 -0.000 0.000 0.346 22 H C -1.119 174.254 175.328 0.075 0.000 1.294 22 H CA -0.910 55.204 56.048 0.109 0.000 1.141 22 H CB 1.082 30.872 29.762 0.047 0.000 1.872 22 H HN 0.305 nan 8.280 nan 0.000 0.541 23 E N 0.795 121.130 120.200 0.226 0.000 2.313 23 E HA 0.106 4.456 4.350 -0.000 0.000 0.272 23 E C 0.390 177.164 176.600 0.289 0.000 1.038 23 E CA -0.305 56.184 56.400 0.149 0.000 0.863 23 E CB 2.212 31.984 29.700 0.120 0.000 1.060 23 E HN 0.556 nan 8.360 nan 0.000 0.402 24 Q N 0.953 120.817 119.800 0.106 0.000 1.994 24 Q HA 0.134 4.474 4.340 -0.000 0.000 0.197 24 Q C 0.126 176.246 176.000 0.200 0.000 0.981 24 Q CA 0.325 56.194 55.803 0.111 0.000 0.838 24 Q CB 0.007 28.632 28.738 -0.188 0.000 0.904 24 Q HN 0.544 nan 8.270 nan 0.000 0.460 25 A N 0.906 123.760 122.820 0.055 0.000 2.366 25 A HA 0.417 4.737 4.320 -0.000 0.000 0.272 25 A C -0.268 177.274 177.584 -0.069 0.000 1.135 25 A CA 0.071 52.108 52.037 -0.001 0.000 0.804 25 A CB 0.824 19.816 19.000 -0.014 0.000 1.064 25 A HN 0.206 nan 8.150 nan 0.000 0.499 26 T N 0.755 115.201 114.554 -0.180 0.000 2.906 26 T HA 0.449 4.799 4.350 -0.000 0.000 0.295 26 T C 0.503 175.116 174.700 -0.144 0.000 1.061 26 T CA -0.617 61.367 62.100 -0.194 0.000 1.000 26 T CB 1.175 69.837 68.868 -0.343 0.000 1.103 26 T HN 0.596 nan 8.240 nan 0.000 0.486 27 K N 1.212 121.552 120.400 -0.101 0.000 2.393 27 K HA 0.257 4.577 4.320 -0.000 0.000 0.193 27 K C 0.572 177.129 176.600 -0.071 0.000 1.026 27 K CA -0.082 56.161 56.287 -0.073 0.000 1.064 27 K CB 0.367 32.835 32.500 -0.052 0.000 0.833 27 K HN 0.375 nan 8.250 nan 0.000 0.521 28 S N 0.786 116.432 115.700 -0.090 0.000 2.576 28 S HA 0.236 4.706 4.470 -0.000 0.000 0.276 28 S C 0.583 175.144 174.600 -0.066 0.000 1.339 28 S CA -0.693 57.464 58.200 -0.072 0.000 1.039 28 S CB 1.273 64.429 63.200 -0.073 0.000 0.902 28 S HN 0.366 nan 8.310 nan 0.000 0.516 29 G N 1.354 110.132 108.800 -0.038 0.000 2.557 29 G HA2 0.511 4.471 3.960 -0.000 0.000 0.292 29 G HA3 0.511 4.471 3.960 -0.000 0.000 0.292 29 G C -2.883 172.013 174.900 -0.006 0.000 1.237 29 G CA -1.658 43.430 45.100 -0.020 0.000 0.978 29 G HN 0.416 nan 8.290 nan 0.000 0.498 30 P HA 0.147 nan 4.420 nan 0.000 0.262 30 P C -0.409 176.913 177.300 0.037 0.000 1.182 30 P CA 0.564 63.693 63.100 0.048 0.000 0.761 30 P CB 0.498 32.252 31.700 0.090 0.000 0.795 31 K N 1.108 121.527 120.400 0.032 0.000 2.400 31 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 31 K C -1.065 175.495 176.600 -0.066 0.000 0.995 31 K CA -1.139 55.127 56.287 -0.036 0.000 0.840 31 K CB 1.893 34.367 32.500 -0.044 0.000 1.293 31 K HN 0.018 nan 8.250 nan 0.000 0.445 32 V N 2.506 122.256 119.914 -0.273 0.000 2.368 32 V HA 0.173 4.293 4.120 -0.000 0.000 0.266 32 V C -0.408 175.501 176.094 -0.308 0.000 1.045 32 V CA -0.767 61.306 62.300 -0.378 0.000 0.899 32 V CB 1.014 32.308 31.823 -0.883 0.000 1.006 32 V HN 0.398 nan 8.190 nan 0.000 0.470 33 V N 5.143 124.937 119.914 -0.199 0.000 2.383 33 V HA 0.357 4.477 4.120 -0.000 0.000 0.275 33 V C 0.193 176.086 176.094 -0.336 0.000 1.036 33 V CA -0.614 61.532 62.300 -0.257 0.000 0.889 33 V CB 1.245 32.970 31.823 -0.164 0.000 0.985 33 V HN 0.883 nan 8.190 nan 0.000 0.459 34 E N 4.370 124.312 120.200 -0.430 0.000 2.156 34 E HA 0.613 4.963 4.350 -0.000 0.000 0.279 34 E C -1.395 174.901 176.600 -0.506 0.000 0.965 34 E CA -0.234 55.985 56.400 -0.301 0.000 0.789 34 E CB 1.580 31.193 29.700 -0.144 0.000 1.098 34 E HN 0.545 nan 8.360 nan 0.000 0.397 35 F N 0.515 120.419 119.950 -0.077 0.000 2.577 35 F HA 0.422 4.949 4.527 -0.000 0.000 0.318 35 F C 0.366 176.146 175.800 -0.033 0.000 1.065 35 F CA -0.854 57.107 58.000 -0.066 0.000 0.929 35 F CB 2.350 41.305 39.000 -0.075 0.000 1.237 35 F HN 0.199 nan 8.300 nan 0.000 0.468 36 T N 2.551 117.211 114.554 0.176 0.000 2.861 36 T HA 0.767 5.117 4.350 -0.000 0.000 0.287 36 T C -0.976 173.794 174.700 0.117 0.000 1.003 36 T CA -0.572 61.600 62.100 0.120 0.000 0.977 36 T CB 0.893 69.806 68.868 0.075 0.000 0.996 36 T HN 0.591 nan 8.240 nan 0.000 0.448 37 M N 2.775 122.440 119.600 0.108 0.000 2.518 37 M HA 0.448 4.928 4.480 -0.000 0.000 0.300 37 M C -0.858 175.527 176.300 0.141 0.000 1.175 37 M CA -0.783 54.593 55.300 0.127 0.000 0.890 37 M CB 2.942 35.614 32.600 0.120 0.000 1.710 37 M HN 0.610 nan 8.290 nan 0.000 0.453 38 T N 2.643 117.278 114.554 0.134 0.000 2.809 38 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 38 T C -0.233 174.498 174.700 0.052 0.000 0.992 38 T CA -0.517 61.635 62.100 0.086 0.000 0.957 38 T CB 0.841 69.743 68.868 0.056 0.000 0.942 38 T HN 0.424 nan 8.240 nan 0.000 0.439 39 I N 3.383 123.941 120.570 -0.020 0.000 2.533 39 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 39 I C 0.628 176.646 176.117 -0.164 0.000 1.109 39 I CA 0.341 61.518 61.300 -0.205 0.000 1.412 39 I CB 0.443 38.197 38.000 -0.410 0.000 1.396 39 I HN 0.554 nan 8.210 nan 0.000 0.543 40 E N 6.545 126.630 120.200 -0.192 0.000 2.182 40 E HA 0.295 4.645 4.350 -0.000 0.000 0.258 40 E C -1.090 175.404 176.600 -0.176 0.000 0.879 40 E CA -0.615 55.704 56.400 -0.134 0.000 0.754 40 E CB 1.299 30.951 29.700 -0.081 0.000 1.162 40 E HN 0.502 nan 8.360 nan 0.000 0.419 41 E N 3.844 123.957 120.200 -0.145 0.000 2.259 41 E HA 0.180 4.530 4.350 -0.000 0.000 0.281 41 E C -0.375 176.169 176.600 -0.094 0.000 1.037 41 E CA -0.112 56.204 56.400 -0.140 0.000 0.854 41 E CB 0.767 30.408 29.700 -0.098 0.000 1.051 41 E HN 0.343 nan 8.360 nan 0.000 0.409 42 K N 1.753 122.093 120.400 -0.099 0.000 2.562 42 K HA 0.360 4.680 4.320 -0.000 0.000 0.267 42 K C -1.192 175.372 176.600 -0.060 0.000 0.938 42 K CA -1.073 55.173 56.287 -0.067 0.000 0.840 42 K CB 1.586 34.046 32.500 -0.067 0.000 1.390 42 K HN 0.144 nan 8.250 nan 0.000 0.428 43 K N 3.273 123.653 120.400 -0.032 0.000 2.312 43 K HA 0.256 4.575 4.320 -0.000 0.000 0.287 43 K C -0.727 175.849 176.600 -0.039 0.000 1.062 43 K CA -0.147 56.129 56.287 -0.020 0.000 0.934 43 K CB 0.577 33.081 32.500 0.006 0.000 1.027 43 K HN 0.575 nan 8.250 nan 0.000 0.478 44 M N 3.885 123.451 119.600 -0.057 0.000 2.393 44 M HA 0.253 4.733 4.480 -0.000 0.000 0.316 44 M C -0.706 175.545 176.300 -0.082 0.000 1.087 44 M CA -1.267 53.988 55.300 -0.075 0.000 0.937 44 M CB 2.066 34.603 32.600 -0.105 0.000 1.668 44 M HN 0.151 nan 8.290 nan 0.000 0.438 45 V N 4.324 124.194 119.914 -0.073 0.000 2.470 45 V HA 0.096 4.215 4.120 -0.000 0.000 0.276 45 V C 1.034 177.064 176.094 -0.107 0.000 1.040 45 V CA 0.095 62.347 62.300 -0.080 0.000 1.008 45 V CB 0.307 32.099 31.823 -0.052 0.000 0.990 45 V HN 0.911 nan 8.190 nan 0.000 0.477 46 I N 0.581 121.057 120.570 -0.157 0.000 4.057 46 I HA 0.429 4.599 4.170 -0.000 0.000 0.334 46 I C 0.322 176.341 176.117 -0.164 0.000 1.308 46 I CA -0.056 61.125 61.300 -0.198 0.000 1.125 46 I CB 0.476 38.281 38.000 -0.325 0.000 1.034 46 I HN 0.662 nan 8.210 nan 0.000 0.401 47 D N -0.931 119.398 120.400 -0.117 0.000 2.752 47 D HA 0.208 4.848 4.640 -0.000 0.000 0.313 47 D C -0.273 176.018 176.300 -0.015 0.000 1.225 47 D CA -0.522 53.455 54.000 -0.038 0.000 0.976 47 D CB 0.424 41.245 40.800 0.036 0.000 1.443 47 D HN -0.159 nan 8.370 nan 0.000 0.515 48 D N -0.853 119.553 120.400 0.010 0.000 2.348 48 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 48 D C 1.039 177.352 176.300 0.022 0.000 0.998 48 D CA 0.407 54.414 54.000 0.011 0.000 0.873 48 D CB 0.150 40.958 40.800 0.013 0.000 0.925 48 D HN 0.354 nan 8.370 nan 0.000 0.524 49 K N 0.070 120.494 120.400 0.040 0.000 2.486 49 K HA 0.110 4.429 4.320 -0.000 0.000 0.194 49 K C 1.066 177.690 176.600 0.039 0.000 1.033 49 K CA 0.536 56.854 56.287 0.051 0.000 1.004 49 K CB 0.316 32.873 32.500 0.095 0.000 0.798 49 K HN 0.151 nan 8.250 nan 0.000 0.495 50 G N 1.574 110.384 108.800 0.017 0.000 2.132 50 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 50 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 50 G C 0.112 175.007 174.900 -0.008 0.000 0.989 50 G CA 0.132 45.232 45.100 0.001 0.000 0.676 50 G HN 0.260 nan 8.290 nan 0.000 0.522 51 T N 1.930 116.475 114.554 -0.014 0.000 2.928 51 T HA 0.459 4.808 4.350 -0.000 0.000 0.305 51 T C 0.936 175.565 174.700 -0.119 0.000 1.035 51 T CA 1.020 63.084 62.100 -0.060 0.000 1.145 51 T CB 1.081 69.858 68.868 -0.151 0.000 0.963 51 T HN 1.025 nan 8.240 nan 0.000 0.545 52 T N 1.109 115.611 114.554 -0.087 0.000 2.918 52 T HA 0.672 5.021 4.350 -0.000 0.000 0.286 52 T C -0.646 174.012 174.700 -0.069 0.000 1.026 52 T CA -1.113 60.942 62.100 -0.074 0.000 1.031 52 T CB 1.347 70.202 68.868 -0.022 0.000 1.046 52 T HN 0.367 nan 8.240 nan 0.000 0.479 53 L N 1.717 122.898 121.223 -0.070 0.000 2.322 53 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 53 L C -0.218 176.659 176.870 0.012 0.000 1.014 53 L CA -0.478 54.346 54.840 -0.028 0.000 0.815 53 L CB 1.830 43.834 42.059 -0.092 0.000 1.247 53 L HN 0.623 nan 8.230 nan 0.000 0.421 54 Q N 4.429 124.280 119.800 0.084 0.000 2.431 54 Q HA 0.422 4.762 4.340 -0.000 0.000 0.234 54 Q C -0.372 175.615 176.000 -0.020 0.000 1.203 54 Q CA 0.019 55.860 55.803 0.064 0.000 0.902 54 Q CB 0.879 29.701 28.738 0.140 0.000 1.455 54 Q HN 0.779 nan 8.270 nan 0.000 0.515 55 A N 3.516 126.284 122.820 -0.087 0.000 2.269 55 A HA 0.816 5.135 4.320 -0.000 0.000 0.319 55 A C -0.178 177.264 177.584 -0.237 0.000 1.110 55 A CA -0.511 51.426 52.037 -0.167 0.000 0.847 55 A CB 0.922 19.817 19.000 -0.174 0.000 1.161 55 A HN 0.697 nan 8.150 nan 0.000 0.497 56 M N 1.597 121.012 119.600 -0.309 0.000 2.263 56 M HA 0.428 4.908 4.480 -0.000 0.000 0.295 56 M C -0.556 175.515 176.300 -0.382 0.000 1.028 56 M CA -0.325 54.742 55.300 -0.388 0.000 0.921 56 M CB 2.426 34.719 32.600 -0.513 0.000 1.601 56 M HN 0.856 nan 8.290 nan 0.000 0.440 57 T N -0.880 113.446 114.554 -0.381 0.000 2.906 57 T HA 0.715 5.065 4.350 -0.000 0.000 0.295 57 T C -0.892 173.593 174.700 -0.358 0.000 1.061 57 T CA -0.684 61.233 62.100 -0.306 0.000 1.000 57 T CB 1.271 70.034 68.868 -0.174 0.000 1.103 57 T HN 0.292 nan 8.240 nan 0.000 0.486 58 F N 2.419 122.340 119.950 -0.047 0.000 2.421 58 F HA 0.414 4.941 4.527 -0.000 0.000 0.358 58 F C 1.188 176.994 175.800 0.010 0.000 1.115 58 F CA -0.369 57.634 58.000 0.004 0.000 1.160 58 F CB 0.300 39.368 39.000 0.113 0.000 1.123 58 F HN 0.717 nan 8.300 nan 0.000 0.508 59 N N 2.028 120.823 118.700 0.157 0.000 2.800 59 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 59 N C 1.031 176.572 175.510 0.052 0.000 1.078 59 N CA 1.392 54.505 53.050 0.104 0.000 0.804 59 N CB -1.274 37.293 38.487 0.133 0.000 1.135 59 N HN 1.075 nan 8.380 nan 0.000 0.565 60 G N -2.311 106.494 108.800 0.010 0.000 2.176 60 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.253 60 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.253 60 G C -0.017 174.866 174.900 -0.028 0.000 0.979 60 G CA 0.906 45.993 45.100 -0.022 0.000 0.641 60 G HN 1.427 nan 8.290 nan 0.000 0.530 61 S N -0.807 114.889 115.700 -0.007 0.000 2.566 61 S HA 0.861 5.331 4.470 -0.000 0.000 0.298 61 S C -0.472 174.096 174.600 -0.052 0.000 1.083 61 S CA -0.850 57.340 58.200 -0.015 0.000 0.978 61 S CB 2.272 65.494 63.200 0.038 0.000 1.073 61 S HN 0.376 nan 8.310 nan 0.000 0.491 62 M N 2.917 122.442 119.600 -0.126 0.000 2.125 62 M HA 0.453 4.933 4.480 -0.000 0.000 0.321 62 M C -2.553 173.753 176.300 0.011 0.000 0.983 62 M CA -2.027 53.121 55.300 -0.255 0.000 0.934 62 M CB 2.381 34.522 32.600 -0.765 0.000 1.542 62 M HN 0.538 nan 8.290 nan 0.000 0.424 63 P HA 0.213 nan 4.420 nan 0.000 0.279 63 P C 0.102 177.512 177.300 0.183 0.000 1.282 63 P CA -0.207 63.087 63.100 0.323 0.000 0.788 63 P CB 0.400 32.254 31.700 0.256 0.000 1.139 64 G N 0.290 109.227 108.800 0.227 0.000 2.664 64 G HA2 0.246 4.206 3.960 -0.000 0.000 0.242 64 G HA3 0.246 4.206 3.960 -0.000 0.000 0.242 64 G C -2.233 172.787 174.900 0.199 0.000 1.225 64 G CA -0.786 44.482 45.100 0.280 0.000 0.849 64 G HN 0.423 nan 8.290 nan 0.000 0.581 65 P HA 0.130 nan 4.420 nan 0.000 0.272 65 P C -0.019 177.390 177.300 0.181 0.000 1.223 65 P CA -0.038 63.164 63.100 0.170 0.000 0.784 65 P CB 0.566 32.365 31.700 0.166 0.000 0.923 66 T N 2.820 117.457 114.554 0.138 0.000 2.832 66 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 66 T C 0.179 174.946 174.700 0.111 0.000 0.968 66 T CA -0.006 62.157 62.100 0.106 0.000 1.107 66 T CB -0.116 68.769 68.868 0.029 0.000 0.916 66 T HN 0.126 nan 8.240 nan 0.000 0.517 67 L N 4.257 125.501 121.223 0.034 0.000 2.282 67 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 67 L C -0.258 176.610 176.870 -0.003 0.000 1.033 67 L CA -0.371 54.401 54.840 -0.113 0.000 0.807 67 L CB 1.536 43.193 42.059 -0.671 0.000 1.209 67 L HN 0.381 nan 8.230 nan 0.000 0.423 68 V N 4.304 124.354 119.914 0.226 0.000 2.448 68 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 68 V C -0.078 176.123 176.094 0.178 0.000 1.025 68 V CA -0.687 61.608 62.300 -0.008 0.000 0.859 68 V CB 1.846 33.384 31.823 -0.475 0.000 0.988 68 V HN 0.577 nan 8.190 nan 0.000 0.431 69 V N 1.723 121.650 119.914 0.021 0.000 3.156 69 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 69 V C -0.986 175.008 176.094 -0.166 0.000 1.234 69 V CA -0.927 61.392 62.300 0.033 0.000 1.065 69 V CB 2.216 34.080 31.823 0.068 0.000 1.088 69 V HN 0.823 nan 8.190 nan 0.000 0.451 70 H N -0.312 118.787 119.070 0.048 0.000 2.533 70 H HA 0.544 5.100 4.556 -0.000 0.000 0.343 70 H C -0.228 175.107 175.328 0.011 0.000 1.160 70 H CA -0.254 55.815 56.048 0.035 0.000 1.218 70 H CB 1.465 31.244 29.762 0.028 0.000 1.566 70 H HN 0.920 nan 8.280 nan 0.000 0.522 71 E N 0.909 121.192 120.200 0.138 0.000 2.465 71 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 71 E C 0.568 177.185 176.600 0.029 0.000 0.980 71 E CA 1.040 57.479 56.400 0.065 0.000 0.927 71 E CB 0.033 29.780 29.700 0.078 0.000 0.934 71 E HN 0.941 nan 8.360 nan 0.000 0.459 72 G N 4.116 112.887 108.800 -0.048 0.000 2.232 72 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 72 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 72 G C -0.003 174.821 174.900 -0.127 0.000 0.996 72 G CA 0.074 45.123 45.100 -0.085 0.000 0.626 72 G HN 0.630 nan 8.290 nan 0.000 0.509 73 D N -0.032 120.320 120.400 -0.080 0.000 2.360 73 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 73 D C -0.050 176.107 176.300 -0.239 0.000 1.184 73 D CA 0.373 54.344 54.000 -0.049 0.000 0.930 73 D CB 0.318 41.122 40.800 0.007 0.000 1.161 73 D HN 0.221 nan 8.370 nan 0.000 0.447 74 Y N -0.495 119.689 120.300 -0.192 0.000 2.377 74 Y HA 0.353 4.903 4.550 -0.000 0.000 0.339 74 Y C 0.190 175.856 175.900 -0.390 0.000 1.011 74 Y CA -0.911 57.011 58.100 -0.298 0.000 1.093 74 Y CB 1.438 39.750 38.460 -0.247 0.000 1.201 74 Y HN -0.061 nan 8.280 nan 0.000 0.455 75 V N 3.795 123.350 119.914 -0.598 0.000 2.432 75 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 75 V C -0.382 175.424 176.094 -0.481 0.000 1.043 75 V CA -0.654 61.264 62.300 -0.637 0.000 0.925 75 V CB 1.284 32.350 31.823 -1.262 0.000 0.985 75 V HN 0.738 nan 8.190 nan 0.000 0.466 76 Q N 4.329 124.028 119.800 -0.168 0.000 2.401 76 Q HA 0.532 4.872 4.340 -0.000 0.000 0.260 76 Q C -1.338 174.682 176.000 0.033 0.000 1.034 76 Q CA -0.613 55.143 55.803 -0.077 0.000 0.737 76 Q CB 1.532 30.237 28.738 -0.053 0.000 1.227 76 Q HN 0.727 nan 8.270 nan 0.000 0.488 77 L N 3.000 124.249 121.223 0.044 0.000 2.295 77 L HA 0.555 4.895 4.340 -0.000 0.000 0.285 77 L C -0.843 176.092 176.870 0.108 0.000 1.035 77 L CA 0.197 55.107 54.840 0.117 0.000 0.806 77 L CB 2.005 44.152 42.059 0.147 0.000 1.214 77 L HN 0.436 nan 8.230 nan 0.000 0.426 78 T N 6.362 120.977 114.554 0.103 0.000 2.733 78 T HA 0.434 4.783 4.350 -0.000 0.000 0.294 78 T C -0.599 174.162 174.700 0.102 0.000 0.956 78 T CA -0.099 62.054 62.100 0.089 0.000 0.987 78 T CB 0.621 69.529 68.868 0.067 0.000 0.920 78 T HN 0.454 nan 8.240 nan 0.000 0.470 79 L N 6.072 127.362 121.223 0.110 0.000 2.272 79 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 79 L C -0.762 176.173 176.870 0.107 0.000 1.032 79 L CA -0.384 54.532 54.840 0.127 0.000 0.810 79 L CB 0.970 43.123 42.059 0.156 0.000 1.205 79 L HN 0.387 nan 8.230 nan 0.000 0.422 80 V N 4.734 124.708 119.914 0.100 0.000 2.398 80 V HA 0.452 4.571 4.120 -0.000 0.000 0.286 80 V C -0.242 175.896 176.094 0.074 0.000 1.026 80 V CA -0.676 61.670 62.300 0.077 0.000 0.868 80 V CB 1.483 33.343 31.823 0.062 0.000 0.982 80 V HN 0.769 nan 8.190 nan 0.000 0.443 81 N N 6.328 125.073 118.700 0.074 0.000 2.706 81 N HA 0.441 5.180 4.740 -0.000 0.000 0.240 81 N C -2.857 172.688 175.510 0.060 0.000 1.039 81 N CA -2.044 51.055 53.050 0.083 0.000 0.888 81 N CB 1.693 40.260 38.487 0.133 0.000 1.128 81 N HN 0.282 nan 8.380 nan 0.000 0.512 82 P HA 0.064 nan 4.420 nan 0.000 0.268 82 P C 0.256 177.574 177.300 0.030 0.000 1.208 82 P CA -0.078 63.040 63.100 0.030 0.000 0.777 82 P CB 0.676 32.387 31.700 0.019 0.000 0.875 83 A N 2.054 124.888 122.820 0.023 0.000 2.076 83 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 83 A C 1.674 179.268 177.584 0.017 0.000 1.160 83 A CA 2.206 54.255 52.037 0.019 0.000 0.653 83 A CB -1.660 17.349 19.000 0.016 0.000 0.801 83 A HN 0.644 nan 8.150 nan 0.000 0.455 84 T N -2.289 112.275 114.554 0.015 0.000 3.148 84 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 84 T C 0.569 175.277 174.700 0.013 0.000 1.134 84 T CA -0.149 61.958 62.100 0.012 0.000 1.051 84 T CB -0.339 68.534 68.868 0.008 0.000 0.959 84 T HN 0.269 nan 8.240 nan 0.000 0.525 85 N N 1.059 119.772 118.700 0.021 0.000 2.483 85 N HA 0.578 5.318 4.740 -0.000 0.000 0.269 85 N C 1.179 176.704 175.510 0.024 0.000 1.209 85 N CA 0.145 53.214 53.050 0.031 0.000 0.969 85 N CB 1.313 39.846 38.487 0.076 0.000 1.173 85 N HN 0.256 nan 8.380 nan 0.000 0.475 86 A N 0.764 123.595 122.820 0.018 0.000 1.943 86 A HA 0.159 4.479 4.320 -0.000 0.000 0.213 86 A C 0.485 178.054 177.584 -0.026 0.000 1.181 86 A CA 0.922 52.961 52.037 0.003 0.000 0.653 86 A CB 0.099 19.107 19.000 0.013 0.000 0.833 86 A HN 0.494 nan 8.150 nan 0.000 0.451 87 M N -0.537 119.019 119.600 -0.074 0.000 2.644 87 M HA 0.458 4.938 4.480 -0.000 0.000 0.316 87 M C -2.954 173.114 176.300 -0.385 0.000 1.200 87 M CA -3.166 52.017 55.300 -0.196 0.000 0.944 87 M CB 0.657 33.123 32.600 -0.224 0.000 1.691 87 M HN -0.192 nan 8.290 nan 0.000 0.471 88 P HA 0.278 nan 4.420 nan 0.000 0.275 88 P C -0.882 176.112 177.300 -0.510 0.000 1.228 88 P CA 0.216 63.144 63.100 -0.287 0.000 0.786 88 P CB 0.549 32.163 31.700 -0.143 0.000 0.927 89 H N 0.912 119.999 119.070 0.029 0.000 2.941 89 H HA 0.527 5.083 4.556 -0.000 0.000 0.344 89 H C 0.004 175.353 175.328 0.036 0.000 1.235 89 H CA -0.380 55.688 56.048 0.034 0.000 1.149 89 H CB 2.151 31.923 29.762 0.017 0.000 1.885 89 H HN 0.522 nan 8.280 nan 0.000 0.558 90 N N -1.016 117.807 118.700 0.205 0.000 3.449 90 N HA 0.416 5.156 4.740 -0.000 0.000 0.312 90 N C -1.826 173.795 175.510 0.185 0.000 1.582 90 N CA -0.729 52.413 53.050 0.154 0.000 0.850 90 N CB 1.773 40.313 38.487 0.088 0.000 1.822 90 N HN 0.350 nan 8.380 nan 0.000 0.577 91 V N -0.351 119.633 119.914 0.118 0.000 2.733 91 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 91 V C -1.873 174.175 176.094 -0.077 0.000 1.084 91 V CA -0.536 61.781 62.300 0.028 0.000 0.905 91 V CB 1.694 33.481 31.823 -0.060 0.000 1.010 91 V HN 0.913 nan 8.190 nan 0.000 0.424 92 D N 5.711 125.970 120.400 -0.235 0.000 2.440 92 D HA 0.380 5.020 4.640 -0.000 0.000 0.239 92 D C -1.158 174.935 176.300 -0.344 0.000 1.084 92 D CA -0.148 53.702 54.000 -0.250 0.000 0.843 92 D CB 0.982 41.569 40.800 -0.356 0.000 1.097 92 D HN 0.275 nan 8.370 nan 0.000 0.531 93 F N 2.688 122.519 119.950 -0.198 0.000 2.405 93 F HA 0.265 4.792 4.527 -0.000 0.000 0.355 93 F C 1.851 177.565 175.800 -0.143 0.000 1.121 93 F CA -0.470 57.398 58.000 -0.219 0.000 1.112 93 F CB 1.240 39.924 39.000 -0.527 0.000 1.126 93 F HN 0.517 nan 8.300 nan 0.000 0.481 94 H N 1.954 121.037 119.070 0.022 0.000 2.521 94 H HA -0.046 4.509 4.556 -0.000 0.000 0.286 94 H C 1.986 177.216 175.328 -0.164 0.000 1.034 94 H CA 0.461 56.532 56.048 0.038 0.000 1.278 94 H CB 0.392 30.285 29.762 0.219 0.000 1.386 94 H HN 0.910 nan 8.280 nan 0.000 0.567 95 G N 0.245 108.855 108.800 -0.317 0.000 2.813 95 G HA2 0.188 4.148 3.960 -0.000 0.000 0.209 95 G HA3 0.188 4.148 3.960 -0.000 0.000 0.209 95 G C 0.515 175.015 174.900 -0.667 0.000 1.150 95 G CA 0.383 44.870 45.100 -1.023 0.000 0.785 95 G HN 0.325 nan 8.290 nan 0.000 0.535 96 A N -0.548 121.865 122.820 -0.679 0.000 2.281 96 A HA 0.760 5.080 4.320 -0.000 0.000 0.329 96 A C -0.314 177.071 177.584 -0.333 0.000 1.122 96 A CA -0.337 51.250 52.037 -0.750 0.000 0.850 96 A CB 1.163 19.366 19.000 -1.327 0.000 1.207 96 A HN 0.039 nan 8.150 nan 0.000 0.495 97 T N 0.636 115.066 114.554 -0.206 0.000 2.833 97 T HA 0.675 5.025 4.350 -0.000 0.000 0.297 97 T C 0.057 174.718 174.700 -0.066 0.000 1.015 97 T CA 0.510 62.547 62.100 -0.106 0.000 0.963 97 T CB 0.788 69.619 68.868 -0.063 0.000 0.955 97 T HN 2.195 nan 8.240 nan 0.000 0.449 98 G N 1.932 110.698 108.800 -0.056 0.000 2.497 98 G HA2 0.417 4.377 3.960 -0.000 0.000 0.686 98 G HA3 0.417 4.377 3.960 -0.000 0.000 0.686 98 G C 0.176 175.063 174.900 -0.023 0.000 1.288 98 G CA -0.247 44.837 45.100 -0.027 0.000 0.899 98 G HN 1.727 nan 8.290 nan 0.000 0.608 99 A N -0.834 121.982 122.820 -0.006 0.000 2.704 99 A HA 0.088 4.408 4.320 -0.000 0.000 0.299 99 A C 1.412 178.995 177.584 -0.001 0.000 1.507 99 A CA 1.702 53.741 52.037 0.003 0.000 0.776 99 A CB -1.916 17.093 19.000 0.015 0.000 1.027 99 A HN 2.544 nan 8.150 nan 0.000 0.475 100 L N -4.036 117.182 121.223 -0.008 0.000 3.597 100 L HA -0.261 4.079 4.340 -0.000 0.000 0.440 100 L C 1.578 178.437 176.870 -0.018 0.000 1.277 100 L CA 0.732 55.568 54.840 -0.007 0.000 0.852 100 L CB -2.037 40.026 42.059 0.008 0.000 1.708 100 L HN 2.315 nan 8.230 nan 0.000 0.885 101 G N -1.500 107.275 108.800 -0.042 0.000 2.168 101 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.263 101 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.263 101 G C 1.136 176.009 174.900 -0.044 0.000 0.977 101 G CA 0.742 45.800 45.100 -0.069 0.000 0.659 101 G HN 1.922 nan 8.290 nan 0.000 0.533 102 G N -1.573 107.222 108.800 -0.008 0.000 2.184 102 G HA2 0.180 4.140 3.960 -0.000 0.000 0.206 102 G HA3 0.180 4.140 3.960 -0.000 0.000 0.206 102 G C 1.512 176.447 174.900 0.059 0.000 0.995 102 G CA 1.158 46.288 45.100 0.050 0.000 0.651 102 G HN 1.954 nan 8.290 nan 0.000 0.511 103 A N 0.296 123.134 122.820 0.029 0.000 1.972 103 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 103 A C 1.989 179.594 177.584 0.035 0.000 1.169 103 A CA 2.361 54.416 52.037 0.030 0.000 0.635 103 A CB -0.343 18.664 19.000 0.012 0.000 0.810 103 A HN 0.470 nan 8.150 nan 0.000 0.446 104 K N -0.797 119.621 120.400 0.029 0.000 2.365 104 K HA 0.139 4.459 4.320 -0.000 0.000 0.199 104 K C 1.058 177.679 176.600 0.034 0.000 1.045 104 K CA 0.681 56.984 56.287 0.026 0.000 0.962 104 K CB -0.124 32.388 32.500 0.021 0.000 0.759 104 K HN 0.514 nan 8.250 nan 0.000 0.469 105 L N -0.526 120.725 121.223 0.046 0.000 2.766 105 L HA 0.126 4.466 4.340 -0.000 0.000 0.242 105 L C 0.649 177.558 176.870 0.064 0.000 1.136 105 L CA 0.192 55.064 54.840 0.053 0.000 0.933 105 L CB 0.803 42.898 42.059 0.060 0.000 1.241 105 L HN 0.111 nan 8.230 nan 0.000 0.522 106 T N -5.198 109.398 114.554 0.070 0.000 3.393 106 T HA 0.209 4.559 4.350 -0.000 0.000 0.298 106 T C 0.417 175.163 174.700 0.077 0.000 1.004 106 T CA -0.496 61.654 62.100 0.084 0.000 0.956 106 T CB -0.301 68.635 68.868 0.114 0.000 1.182 106 T HN -0.080 nan 8.240 nan 0.000 0.497 107 N N 3.377 122.109 118.700 0.055 0.000 2.410 107 N HA 0.206 4.946 4.740 -0.000 0.000 0.281 107 N C -0.055 175.479 175.510 0.041 0.000 1.241 107 N CA 0.163 53.237 53.050 0.040 0.000 0.998 107 N CB 1.071 39.571 38.487 0.021 0.000 1.376 107 N HN 0.581 nan 8.380 nan 0.000 0.490 108 V N 0.518 120.467 119.914 0.057 0.000 2.357 108 V HA 0.452 4.572 4.120 -0.000 0.000 0.284 108 V C 0.302 176.420 176.094 0.041 0.000 1.018 108 V CA -1.258 61.076 62.300 0.058 0.000 0.841 108 V CB 1.309 33.182 31.823 0.083 0.000 0.991 108 V HN 0.251 nan 8.190 nan 0.000 0.437 109 N N 4.691 123.403 118.700 0.020 0.000 2.424 109 N HA 0.403 5.143 4.740 -0.000 0.000 0.257 109 N C -2.693 172.831 175.510 0.024 0.000 1.250 109 N CA -1.599 51.453 53.050 0.003 0.000 0.946 109 N CB 0.525 39.011 38.487 -0.002 0.000 1.175 109 N HN 0.434 nan 8.380 nan 0.000 0.477 110 P HA 0.029 nan 4.420 nan 0.000 0.262 110 P C 0.719 178.035 177.300 0.026 0.000 1.182 110 P CA 0.904 64.023 63.100 0.032 0.000 0.761 110 P CB 0.194 31.906 31.700 0.020 0.000 0.795 111 G N 1.473 110.291 108.800 0.031 0.000 2.175 111 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 111 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 111 G C -0.085 174.831 174.900 0.027 0.000 0.982 111 G CA -0.298 44.817 45.100 0.025 0.000 0.641 111 G HN 0.545 nan 8.290 nan 0.000 0.527 112 E N -0.293 119.928 120.200 0.035 0.000 2.320 112 E HA 0.653 5.003 4.350 -0.000 0.000 0.264 112 E C 0.016 176.645 176.600 0.047 0.000 0.923 112 E CA -0.765 55.657 56.400 0.037 0.000 0.796 112 E CB 1.455 31.175 29.700 0.035 0.000 1.262 112 E HN 0.543 nan 8.360 nan 0.000 0.428 113 Q N -0.270 119.558 119.800 0.046 0.000 2.501 113 Q HA 0.855 5.195 4.340 -0.000 0.000 0.288 113 Q C -1.731 174.302 176.000 0.055 0.000 1.051 113 Q CA -1.200 54.637 55.803 0.056 0.000 0.788 113 Q CB 2.215 30.984 28.738 0.052 0.000 1.469 113 Q HN 0.466 nan 8.270 nan 0.000 0.416 114 A N 0.601 123.460 122.820 0.066 0.000 2.572 114 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 114 A C -1.215 176.413 177.584 0.074 0.000 1.072 114 A CA -0.641 51.435 52.037 0.066 0.000 0.691 114 A CB 2.369 21.413 19.000 0.072 0.000 1.291 114 A HN 0.613 nan 8.150 nan 0.000 0.404 115 T N 1.588 116.182 114.554 0.067 0.000 2.840 115 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 115 T C -1.032 173.713 174.700 0.075 0.000 0.991 115 T CA -0.173 61.968 62.100 0.069 0.000 0.964 115 T CB 0.944 69.843 68.868 0.050 0.000 0.954 115 T HN 0.737 nan 8.240 nan 0.000 0.438 116 L N 3.193 124.474 121.223 0.095 0.000 2.346 116 L HA 0.715 5.055 4.340 -0.000 0.000 0.276 116 L C -0.271 176.650 176.870 0.084 0.000 1.006 116 L CA -0.632 54.276 54.840 0.114 0.000 0.817 116 L CB 1.405 43.569 42.059 0.176 0.000 1.272 116 L HN 0.536 nan 8.230 nan 0.000 0.421 117 R N 4.358 124.905 120.500 0.079 0.000 2.562 117 R HA 0.679 5.019 4.340 -0.000 0.000 0.298 117 R C -1.706 174.671 176.300 0.129 0.000 0.961 117 R CA -0.552 55.563 56.100 0.025 0.000 0.881 117 R CB 1.171 31.480 30.300 0.015 0.000 1.159 117 R HN 0.673 nan 8.270 nan 0.000 0.450 118 F N 0.346 120.274 119.950 -0.037 0.000 2.613 118 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 118 F C -1.150 174.590 175.800 -0.099 0.000 1.075 118 F CA -1.300 56.665 58.000 -0.058 0.000 0.945 118 F CB 1.221 40.130 39.000 -0.152 0.000 1.310 118 F HN 0.258 nan 8.300 nan 0.000 0.467 119 K N 1.872 122.268 120.400 -0.006 0.000 2.312 119 K HA 0.638 4.958 4.320 -0.000 0.000 0.287 119 K C -0.372 176.128 176.600 -0.166 0.000 1.062 119 K CA -0.458 55.567 56.287 -0.437 0.000 0.934 119 K CB 1.125 33.309 32.500 -0.526 0.000 1.027 119 K HN 0.918 nan 8.250 nan 0.000 0.478 120 A N 4.760 127.410 122.820 -0.284 0.000 3.056 120 A HA 0.067 4.386 4.320 -0.000 0.000 0.274 120 A C 0.070 177.574 177.584 -0.134 0.000 1.661 120 A CA -0.451 51.506 52.037 -0.133 0.000 1.363 120 A CB -0.380 18.533 19.000 -0.145 0.000 1.139 120 A HN 0.855 nan 8.150 nan 0.000 0.598 121 D N 0.192 120.520 120.400 -0.120 0.000 2.339 121 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 121 D C 0.412 176.700 176.300 -0.020 0.000 1.050 121 D CA 0.280 54.229 54.000 -0.085 0.000 0.856 121 D CB 0.111 40.859 40.800 -0.088 0.000 0.922 121 D HN 0.476 nan 8.370 nan 0.000 0.518 122 R N 0.169 120.669 120.500 0.001 0.000 2.575 122 R HA 0.445 4.785 4.340 -0.000 0.000 0.293 122 R C -0.601 175.831 176.300 0.220 0.000 0.983 122 R CA -0.639 55.524 56.100 0.105 0.000 0.887 122 R CB 2.024 32.411 30.300 0.145 0.000 1.184 122 R HN 0.075 nan 8.270 nan 0.000 0.445 123 S N 0.939 116.760 115.700 0.202 0.000 2.586 123 S HA 0.868 5.338 4.470 -0.000 0.000 0.274 123 S C 0.396 175.023 174.600 0.045 0.000 1.281 123 S CA 0.027 58.355 58.200 0.213 0.000 1.035 123 S CB 1.762 65.087 63.200 0.210 0.000 0.962 123 S HN 0.914 nan 8.310 nan 0.000 0.512 124 G N 1.034 109.723 108.800 -0.185 0.000 2.368 124 G HA2 0.351 4.311 3.960 -0.000 0.000 0.302 124 G HA3 0.351 4.311 3.960 -0.000 0.000 0.302 124 G C -0.680 173.736 174.900 -0.807 0.000 1.329 124 G CA -0.405 44.027 45.100 -1.112 0.000 0.935 124 G HN 1.393 nan 8.290 nan 0.000 0.590 125 T N -1.279 112.703 114.554 -0.955 0.000 2.806 125 T HA 0.730 5.080 4.350 -0.000 0.000 0.290 125 T C -0.719 173.645 174.700 -0.560 0.000 0.966 125 T CA -0.342 61.483 62.100 -0.460 0.000 1.060 125 T CB 0.978 69.667 68.868 -0.298 0.000 0.927 125 T HN 0.594 nan 8.240 nan 0.000 0.485 126 F N 1.202 121.118 119.950 -0.057 0.000 2.551 126 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 126 F C 0.033 175.810 175.800 -0.038 0.000 1.089 126 F CA -1.376 56.625 58.000 0.002 0.000 0.915 126 F CB 1.927 40.974 39.000 0.078 0.000 1.186 126 F HN 0.351 nan 8.300 nan 0.000 0.456 127 V N 3.215 123.151 119.914 0.036 0.000 2.686 127 V HA 0.103 4.223 4.120 -0.000 0.000 0.295 127 V C -0.677 175.245 176.094 -0.288 0.000 1.055 127 V CA -0.255 61.902 62.300 -0.238 0.000 1.050 127 V CB 0.480 32.088 31.823 -0.358 0.000 0.984 127 V HN 0.632 nan 8.190 nan 0.000 0.482 128 Y N 3.376 123.489 120.300 -0.312 0.000 2.485 128 Y HA 0.881 5.430 4.550 -0.000 0.000 0.345 128 Y C -0.462 175.248 175.900 -0.317 0.000 0.998 128 Y CA -1.381 56.390 58.100 -0.549 0.000 1.059 128 Y CB 1.401 39.226 38.460 -1.057 0.000 1.234 128 Y HN 0.859 nan 8.280 nan 0.000 0.461 129 H N -0.132 118.880 119.070 -0.097 0.000 3.014 129 H HA 0.466 5.022 4.556 -0.000 0.000 0.337 129 H C -1.515 173.945 175.328 0.220 0.000 1.320 129 H CA -1.552 54.564 56.048 0.113 0.000 1.128 129 H CB 0.683 30.456 29.762 0.018 0.000 1.862 129 H HN 1.115 nan 8.280 nan 0.000 0.536 130 C N 1.744 121.318 119.300 0.456 0.000 2.662 130 C HA 0.700 5.160 4.460 -0.000 0.000 0.420 130 C C 0.785 175.966 174.990 0.319 0.000 1.314 130 C CA 0.730 59.935 59.018 0.312 0.000 1.963 130 C CB -1.315 26.572 27.740 0.245 0.000 2.686 130 C HN 0.907 nan 8.230 nan 0.000 0.609 131 A N 7.277 130.196 122.820 0.165 0.000 3.300 131 A HA 0.538 4.858 4.320 -0.000 0.000 0.300 131 A C -2.848 174.750 177.584 0.023 0.000 1.099 131 A CA -0.742 51.377 52.037 0.136 0.000 0.846 131 A CB 0.274 19.367 19.000 0.154 0.000 1.255 131 A HN 0.737 nan 8.150 nan 0.000 0.519 132 P HA 0.237 nan 4.420 nan 0.000 0.285 132 P C -0.156 177.086 177.300 -0.096 0.000 1.259 132 P CA -0.196 62.822 63.100 -0.137 0.000 0.794 132 P CB 0.759 32.257 31.700 -0.336 0.000 0.940 133 E N 1.848 122.018 120.200 -0.049 0.000 2.558 133 E HA 0.145 4.495 4.350 -0.000 0.000 0.255 133 E C 1.105 177.694 176.600 -0.019 0.000 0.968 133 E CA 1.043 57.432 56.400 -0.019 0.000 0.939 133 E CB -0.416 29.278 29.700 -0.010 0.000 0.921 133 E HN 0.815 nan 8.360 nan 0.000 0.477 134 G N 4.327 113.133 108.800 0.010 0.000 2.179 134 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 134 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 134 G C 0.528 175.471 174.900 0.071 0.000 0.977 134 G CA 0.494 45.614 45.100 0.033 0.000 0.641 134 G HN 0.525 nan 8.290 nan 0.000 0.533 135 M N 0.259 119.890 119.600 0.051 0.000 2.540 135 M HA 0.273 4.753 4.480 -0.000 0.000 0.404 135 M C 1.928 178.313 176.300 0.142 0.000 1.133 135 M CA 0.115 55.497 55.300 0.137 0.000 0.900 135 M CB 0.411 33.010 32.600 -0.001 0.000 1.540 135 M HN 0.053 nan 8.290 nan 0.000 0.539 136 V N 1.936 121.912 119.914 0.104 0.000 2.237 136 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 136 V C -0.438 175.760 176.094 0.174 0.000 1.046 136 V CA 2.175 64.546 62.300 0.119 0.000 1.007 136 V CB -1.852 30.039 31.823 0.113 0.000 0.638 136 V HN 0.216 nan 8.190 nan 0.000 0.445 137 P HA -0.199 nan 4.420 nan 0.000 0.215 137 P C 1.391 178.841 177.300 0.250 0.000 1.153 137 P CA 1.684 64.868 63.100 0.140 0.000 0.853 137 P CB -0.206 31.545 31.700 0.084 0.000 0.788 138 W N 0.725 122.110 121.300 0.141 0.000 2.335 138 W HA -0.191 4.469 4.660 -0.000 0.000 0.311 138 W C 2.397 179.042 176.519 0.211 0.000 1.213 138 W CA 1.658 59.117 57.345 0.190 0.000 1.274 138 W CB -1.485 28.161 29.460 0.311 0.000 1.148 138 W HN 0.144 nan 8.180 nan 0.000 0.498 139 H N -1.308 117.767 119.070 0.009 0.000 2.389 139 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 139 H C 2.161 177.452 175.328 -0.062 0.000 1.081 139 H CA 1.872 57.820 56.048 -0.166 0.000 1.345 139 H CB -0.298 29.432 29.762 -0.053 0.000 1.393 139 H HN 0.017 nan 8.280 nan 0.000 0.520 140 V N 1.185 121.192 119.914 0.155 0.000 2.270 140 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 140 V C 2.836 179.017 176.094 0.144 0.000 1.043 140 V CA 1.667 64.032 62.300 0.108 0.000 1.014 140 V CB -0.547 31.270 31.823 -0.010 0.000 0.645 140 V HN 0.394 nan 8.190 nan 0.000 0.447 141 V N -2.176 117.838 119.914 0.167 0.000 2.913 141 V HA -0.087 4.033 4.120 -0.000 0.000 0.260 141 V C 1.994 178.205 176.094 0.195 0.000 1.098 141 V CA 2.000 64.450 62.300 0.250 0.000 1.121 141 V CB -0.553 31.470 31.823 0.334 0.000 0.714 141 V HN 0.462 nan 8.190 nan 0.000 0.487 142 S N 0.546 116.276 115.700 0.051 0.000 2.561 142 S HA 0.404 4.874 4.470 -0.000 0.000 0.225 142 S C 1.548 176.052 174.600 -0.160 0.000 0.977 142 S CA 0.959 59.105 58.200 -0.090 0.000 0.926 142 S CB 0.335 63.339 63.200 -0.326 0.000 0.769 142 S HN 1.286 nan 8.310 nan 0.000 0.533 143 G N 0.606 109.354 108.800 -0.087 0.000 2.273 143 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.162 143 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.162 143 G C 0.013 174.892 174.900 -0.035 0.000 1.006 143 G CA -0.707 44.262 45.100 -0.218 0.000 0.704 143 G HN 0.382 nan 8.290 nan 0.000 0.487 144 L N 3.218 124.436 121.223 -0.009 0.000 2.384 144 L HA 0.541 4.881 4.340 -0.000 0.000 0.258 144 L C 0.749 177.836 176.870 0.361 0.000 1.266 144 L CA 0.525 55.358 54.840 -0.011 0.000 1.162 144 L CB 0.070 41.985 42.059 -0.239 0.000 1.375 144 L HN 0.464 nan 8.230 nan 0.000 0.420 145 S N 0.060 116.011 115.700 0.418 0.000 2.588 145 S HA 0.956 5.426 4.470 -0.000 0.000 0.269 145 S C -0.521 173.988 174.600 -0.152 0.000 1.157 145 S CA -0.186 58.094 58.200 0.134 0.000 0.824 145 S CB 2.425 65.638 63.200 0.022 0.000 1.126 145 S HN 0.394 nan 8.310 nan 0.000 0.464 146 G N -0.033 108.259 108.800 -0.846 0.000 2.561 146 G HA2 0.629 4.589 3.960 -0.000 0.000 0.310 146 G HA3 0.629 4.589 3.960 -0.000 0.000 0.310 146 G C -1.592 172.784 174.900 -0.872 0.000 1.292 146 G CA -0.452 44.143 45.100 -0.842 0.000 0.811 146 G HN 0.943 nan 8.290 nan 0.000 0.482 147 T N 0.341 114.682 114.554 -0.354 0.000 2.841 147 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 147 T C -1.012 173.817 174.700 0.216 0.000 1.000 147 T CA -0.297 61.763 62.100 -0.067 0.000 0.977 147 T CB 1.779 70.618 68.868 -0.049 0.000 0.979 147 T HN 0.676 nan 8.240 nan 0.000 0.446 148 L N 3.782 125.185 121.223 0.301 0.000 2.265 148 L HA 0.691 5.031 4.340 -0.000 0.000 0.289 148 L C -0.466 176.531 176.870 0.210 0.000 1.033 148 L CA -0.545 54.460 54.840 0.275 0.000 0.814 148 L CB 0.960 43.256 42.059 0.395 0.000 1.203 148 L HN 0.748 nan 8.230 nan 0.000 0.423 149 M N 6.007 125.661 119.600 0.091 0.000 2.129 149 M HA 0.501 4.981 4.480 -0.000 0.000 0.348 149 M C -1.471 174.871 176.300 0.070 0.000 1.116 149 M CA -0.553 54.787 55.300 0.067 0.000 1.022 149 M CB 1.057 33.645 32.600 -0.020 0.000 1.599 149 M HN 0.445 nan 8.290 nan 0.000 0.449 150 V N 7.235 127.248 119.914 0.164 0.000 2.294 150 V HA 0.335 4.454 4.120 -0.000 0.000 0.272 150 V C -0.047 176.145 176.094 0.162 0.000 1.027 150 V CA -0.632 61.746 62.300 0.129 0.000 0.823 150 V CB 0.686 32.626 31.823 0.194 0.000 1.030 150 V HN 0.829 nan 8.190 nan 0.000 0.457 151 L N 7.056 128.274 121.223 -0.009 0.000 2.371 151 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 151 L C -2.111 174.809 176.870 0.083 0.000 1.124 151 L CA -1.663 53.163 54.840 -0.022 0.000 0.816 151 L CB 1.250 43.171 42.059 -0.230 0.000 1.129 151 L HN 0.363 nan 8.230 nan 0.000 0.448 152 P HA 0.077 nan 4.420 nan 0.000 0.269 152 P C 0.121 177.522 177.300 0.168 0.000 1.209 152 P CA -0.214 62.944 63.100 0.098 0.000 0.776 152 P CB 0.504 32.219 31.700 0.025 0.000 0.876 153 R N 1.415 121.993 120.500 0.129 0.000 2.127 153 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 153 R C 0.760 177.063 176.300 0.006 0.000 1.134 153 R CA 1.590 57.726 56.100 0.060 0.000 0.975 153 R CB -0.452 29.845 30.300 -0.004 0.000 0.865 153 R HN 0.540 nan 8.270 nan 0.000 0.447 154 D N -0.445 119.963 120.400 0.014 0.000 2.358 154 D HA 0.157 4.796 4.640 -0.000 0.000 0.224 154 D C 0.267 176.562 176.300 -0.008 0.000 1.123 154 D CA 0.542 54.538 54.000 -0.007 0.000 0.833 154 D CB 0.310 41.103 40.800 -0.012 0.000 0.946 154 D HN 0.356 nan 8.370 nan 0.000 0.505 155 G N -0.050 108.754 108.800 0.007 0.000 2.741 155 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.222 155 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.222 155 G C -0.345 174.483 174.900 -0.119 0.000 1.364 155 G CA -0.463 44.612 45.100 -0.042 0.000 0.866 155 G HN 0.248 nan 8.290 nan 0.000 0.555 156 L N 0.483 121.594 121.223 -0.186 0.000 2.426 156 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 156 L C 0.605 177.431 176.870 -0.074 0.000 1.169 156 L CA -0.222 54.471 54.840 -0.245 0.000 0.836 156 L CB 0.623 42.499 42.059 -0.304 0.000 1.112 156 L HN 0.432 nan 8.230 nan 0.000 0.465 157 K N 1.741 122.137 120.400 -0.006 0.000 2.371 157 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 157 K C -0.981 175.570 176.600 -0.081 0.000 0.934 157 K CA -0.852 55.416 56.287 -0.031 0.000 0.798 157 K CB 2.294 34.781 32.500 -0.021 0.000 1.204 157 K HN 0.589 nan 8.250 nan 0.000 0.427 158 D N 1.192 121.401 120.400 -0.319 0.000 2.398 158 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 158 D C -1.764 174.300 176.300 -0.394 0.000 1.227 158 D CA -1.617 51.966 54.000 -0.694 0.000 0.980 158 D CB 0.301 40.456 40.800 -1.074 0.000 1.106 158 D HN 0.064 nan 8.370 nan 0.000 0.493 159 P HA -0.076 nan 4.420 nan 0.000 0.222 159 P C 0.466 177.712 177.300 -0.089 0.000 1.147 159 P CA 1.270 64.277 63.100 -0.155 0.000 0.790 159 P CB 0.153 31.806 31.700 -0.078 0.000 0.780 160 Q N -1.558 118.178 119.800 -0.107 0.000 2.220 160 Q HA 0.389 4.729 4.340 -0.000 0.000 0.205 160 Q C 1.267 177.233 176.000 -0.056 0.000 0.865 160 Q CA 0.516 56.286 55.803 -0.055 0.000 0.960 160 Q CB -0.561 28.158 28.738 -0.032 0.000 1.097 160 Q HN 0.172 nan 8.270 nan 0.000 0.493 161 G N 0.371 109.127 108.800 -0.075 0.000 2.159 161 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 161 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 161 G C -0.159 174.704 174.900 -0.062 0.000 0.977 161 G CA -0.037 45.031 45.100 -0.054 0.000 0.652 161 G HN 0.297 nan 8.290 nan 0.000 0.531 162 K N 1.805 122.152 120.400 -0.089 0.000 2.298 162 K HA 0.419 4.738 4.320 -0.000 0.000 0.280 162 K C -2.165 174.386 176.600 -0.082 0.000 1.032 162 K CA -1.566 54.676 56.287 -0.074 0.000 0.958 162 K CB 1.135 33.595 32.500 -0.066 0.000 0.978 162 K HN 0.106 nan 8.250 nan 0.000 0.472 163 P HA 0.011 nan 4.420 nan 0.000 0.268 163 P C -0.870 176.421 177.300 -0.016 0.000 1.204 163 P CA 0.258 63.339 63.100 -0.032 0.000 0.768 163 P CB 0.535 32.223 31.700 -0.020 0.000 0.842 164 L N 3.698 124.921 121.223 -0.001 0.000 2.343 164 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 164 L C 0.558 177.484 176.870 0.093 0.000 0.996 164 L CA -0.574 54.298 54.840 0.053 0.000 0.831 164 L CB 1.365 43.454 42.059 0.051 0.000 1.232 164 L HN 0.509 nan 8.230 nan 0.000 0.413 165 H N 3.477 122.549 119.070 0.003 0.000 2.492 165 H HA 0.439 4.995 4.556 -0.000 0.000 0.345 165 H C -1.489 173.851 175.328 0.019 0.000 1.136 165 H CA -0.458 55.545 56.048 -0.074 0.000 1.202 165 H CB 2.048 31.752 29.762 -0.098 0.000 1.524 165 H HN 0.548 nan 8.280 nan 0.000 0.506 166 Y N 1.468 121.515 120.300 -0.421 0.000 2.509 166 Y HA 0.316 4.865 4.550 -0.000 0.000 0.341 166 Y C 0.182 175.901 175.900 -0.302 0.000 1.038 166 Y CA -1.081 56.881 58.100 -0.230 0.000 1.089 166 Y CB 1.037 39.414 38.460 -0.139 0.000 1.241 166 Y HN 0.392 nan 8.280 nan 0.000 0.468 167 D N 0.812 121.248 120.400 0.060 0.000 2.346 167 D HA 0.053 4.693 4.640 -0.000 0.000 0.206 167 D C 0.051 176.362 176.300 0.019 0.000 1.001 167 D CA 0.723 54.740 54.000 0.028 0.000 0.871 167 D CB 0.442 41.287 40.800 0.075 0.000 0.943 167 D HN 0.582 nan 8.370 nan 0.000 0.518 168 R N 0.378 120.932 120.500 0.091 0.000 2.560 168 R HA 0.492 4.832 4.340 -0.000 0.000 0.267 168 R C -1.961 174.274 176.300 -0.109 0.000 1.150 168 R CA -0.411 55.651 56.100 -0.064 0.000 0.997 168 R CB 1.194 31.359 30.300 -0.225 0.000 1.250 168 R HN -0.137 nan 8.270 nan 0.000 0.433 169 A N 3.912 126.650 122.820 -0.136 0.000 2.301 169 A HA 0.666 4.986 4.320 -0.000 0.000 0.312 169 A C -1.417 175.987 177.584 -0.299 0.000 1.182 169 A CA -0.298 51.592 52.037 -0.245 0.000 0.826 169 A CB 0.412 19.329 19.000 -0.139 0.000 1.134 169 A HN 0.584 nan 8.150 nan 0.000 0.501 170 Y N 0.080 120.342 120.300 -0.063 0.000 2.429 170 Y HA 0.600 5.150 4.550 -0.000 0.000 0.342 170 Y C 0.676 176.529 175.900 -0.079 0.000 1.004 170 Y CA -0.482 57.587 58.100 -0.053 0.000 1.075 170 Y CB 2.480 40.903 38.460 -0.062 0.000 1.214 170 Y HN 0.586 nan 8.280 nan 0.000 0.455 171 T N 4.552 119.185 114.554 0.131 0.000 2.786 171 T HA 0.708 5.058 4.350 -0.000 0.000 0.283 171 T C -1.147 173.525 174.700 -0.046 0.000 0.992 171 T CA -0.399 61.712 62.100 0.018 0.000 0.954 171 T CB -0.152 68.725 68.868 0.016 0.000 0.934 171 T HN 0.391 nan 8.240 nan 0.000 0.440 172 I N 4.280 124.749 120.570 -0.168 0.000 2.406 172 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 172 I C 0.686 176.544 176.117 -0.431 0.000 0.999 172 I CA -0.428 60.662 61.300 -0.350 0.000 1.124 172 I CB 2.075 39.715 38.000 -0.600 0.000 1.289 172 I HN 0.720 nan 8.210 nan 0.000 0.441 173 G N 4.303 112.953 108.800 -0.250 0.000 2.422 173 G HA2 0.520 4.480 3.960 -0.000 0.000 0.317 173 G HA3 0.520 4.480 3.960 -0.000 0.000 0.317 173 G C -0.957 173.800 174.900 -0.238 0.000 1.210 173 G CA -0.397 44.554 45.100 -0.248 0.000 0.930 173 G HN 0.591 nan 8.290 nan 0.000 0.468 174 E N 1.921 121.881 120.200 -0.399 0.000 2.197 174 E HA 0.532 4.882 4.350 -0.000 0.000 0.281 174 E C -1.244 175.117 176.600 -0.399 0.000 0.995 174 E CA -0.660 55.698 56.400 -0.069 0.000 0.808 174 E CB 0.922 30.750 29.700 0.214 0.000 1.093 174 E HN 0.271 nan 8.360 nan 0.000 0.394 175 F N 3.821 123.826 119.950 0.091 0.000 2.496 175 F HA 0.165 4.692 4.527 -0.000 0.000 0.341 175 F C -0.362 175.449 175.800 0.017 0.000 1.134 175 F CA -1.160 56.866 58.000 0.043 0.000 0.968 175 F CB 1.261 40.272 39.000 0.019 0.000 1.205 175 F HN 0.341 nan 8.300 nan 0.000 0.436 176 D N 4.856 125.336 120.400 0.134 0.000 2.339 176 D HA 0.288 4.928 4.640 -0.000 0.000 0.256 176 D C -0.466 175.808 176.300 -0.044 0.000 1.214 176 D CA 0.016 54.022 54.000 0.010 0.000 0.877 176 D CB 1.277 42.099 40.800 0.037 0.000 1.111 176 D HN 0.389 nan 8.370 nan 0.000 0.478 177 L N 1.672 122.762 121.223 -0.222 0.000 2.330 177 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 177 L C -0.704 175.912 176.870 -0.424 0.000 1.013 177 L CA -1.202 53.556 54.840 -0.137 0.000 0.816 177 L CB 1.238 43.269 42.059 -0.047 0.000 1.287 177 L HN 0.337 nan 8.230 nan 0.000 0.435 178 Y N 2.450 122.824 120.300 0.124 0.000 2.658 178 Y HA 0.377 4.927 4.550 -0.000 0.000 0.362 178 Y C -0.237 175.751 175.900 0.148 0.000 1.017 178 Y CA -0.700 57.478 58.100 0.131 0.000 1.134 178 Y CB 0.547 39.073 38.460 0.111 0.000 1.144 178 Y HN 0.251 nan 8.280 nan 0.000 0.655 179 I N 3.897 124.600 120.570 0.221 0.000 2.352 179 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 179 I C -2.308 174.026 176.117 0.362 0.000 1.036 179 I CA -2.616 58.822 61.300 0.229 0.000 1.336 179 I CB 0.644 38.647 38.000 0.005 0.000 1.407 179 I HN 0.194 nan 8.210 nan 0.000 0.497 180 P HA 0.222 nan 4.420 nan 0.000 0.270 180 P C -0.618 176.843 177.300 0.268 0.000 1.223 180 P CA -0.227 63.042 63.100 0.283 0.000 0.785 180 P CB 0.790 32.669 31.700 0.299 0.000 0.923 181 K N 0.501 120.980 120.400 0.131 0.000 2.328 181 K HA 0.652 4.972 4.320 -0.000 0.000 0.246 181 K C 0.381 176.980 176.600 -0.001 0.000 0.955 181 K CA -0.877 55.414 56.287 0.007 0.000 0.817 181 K CB 1.890 34.324 32.500 -0.111 0.000 1.208 181 K HN 0.520 nan 8.250 nan 0.000 0.432 182 G N 0.811 109.589 108.800 -0.036 0.000 2.557 182 G HA2 0.200 4.160 3.960 -0.000 0.000 0.292 182 G HA3 0.200 4.160 3.960 -0.000 0.000 0.292 182 G C -1.804 173.074 174.900 -0.036 0.000 1.237 182 G CA -1.227 43.856 45.100 -0.029 0.000 0.978 182 G HN 0.316 nan 8.290 nan 0.000 0.498 183 P HA -0.071 nan 4.420 nan 0.000 0.219 183 P C 1.092 178.370 177.300 -0.037 0.000 1.146 183 P CA 1.466 64.550 63.100 -0.026 0.000 0.808 183 P CB 0.111 31.800 31.700 -0.018 0.000 0.779 184 D N -1.722 118.652 120.400 -0.043 0.000 2.363 184 D HA 0.034 4.674 4.640 -0.000 0.000 0.220 184 D C 1.438 177.696 176.300 -0.071 0.000 0.994 184 D CA 0.856 54.827 54.000 -0.049 0.000 0.890 184 D CB -1.160 39.614 40.800 -0.044 0.000 0.906 184 D HN 0.220 nan 8.370 nan 0.000 0.530 185 G N -0.069 108.678 108.800 -0.089 0.000 2.148 185 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 185 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 185 G C 0.089 174.862 174.900 -0.212 0.000 0.981 185 G CA 0.275 45.293 45.100 -0.137 0.000 0.670 185 G HN 0.480 nan 8.290 nan 0.000 0.528 186 K N -0.404 119.893 120.400 -0.172 0.000 2.110 186 K HA 0.497 4.816 4.320 -0.000 0.000 0.263 186 K C -0.056 176.430 176.600 -0.191 0.000 0.975 186 K CA -0.905 55.270 56.287 -0.188 0.000 0.895 186 K CB 0.872 33.324 32.500 -0.081 0.000 1.060 186 K HN 0.123 nan 8.250 nan 0.000 0.448 187 Y N 1.919 122.219 120.300 -0.000 0.000 2.610 187 Y HA -0.050 4.499 4.550 -0.000 0.000 0.332 187 Y C 0.805 176.667 175.900 -0.062 0.000 1.201 187 Y CA 0.422 58.523 58.100 0.003 0.000 1.465 187 Y CB 0.174 38.663 38.460 0.049 0.000 1.283 187 Y HN 0.268 nan 8.280 nan 0.000 0.563 188 K N 2.614 123.047 120.400 0.056 0.000 2.295 188 K HA 0.066 4.386 4.320 -0.000 0.000 0.270 188 K C -0.469 175.933 176.600 -0.330 0.000 1.011 188 K CA -0.331 55.826 56.287 -0.218 0.000 0.953 188 K CB 0.450 32.718 32.500 -0.387 0.000 0.956 188 K HN 0.612 nan 8.250 nan 0.000 0.477 189 D N 2.505 122.665 120.400 -0.400 0.000 2.481 189 D HA 0.161 4.801 4.640 -0.000 0.000 0.246 189 D C -1.285 174.812 176.300 -0.339 0.000 1.109 189 D CA -0.458 53.382 54.000 -0.268 0.000 0.845 189 D CB 0.665 41.401 40.800 -0.108 0.000 1.160 189 D HN 0.290 nan 8.370 nan 0.000 0.534 190 Y N 1.119 121.447 120.300 0.048 0.000 2.361 190 Y HA 0.419 4.969 4.550 -0.000 0.000 0.332 190 Y C 1.328 177.253 175.900 0.041 0.000 1.101 190 Y CA -0.773 57.357 58.100 0.050 0.000 1.137 190 Y CB 2.011 40.511 38.460 0.068 0.000 1.207 190 Y HN 0.488 nan 8.280 nan 0.000 0.463 191 A N 1.371 124.310 122.820 0.200 0.000 1.929 191 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 191 A C 1.008 178.663 177.584 0.118 0.000 1.176 191 A CA 1.668 53.778 52.037 0.121 0.000 0.628 191 A CB -0.549 18.506 19.000 0.091 0.000 0.816 191 A HN 0.725 nan 8.150 nan 0.000 0.444 192 T N -5.022 109.618 114.554 0.143 0.000 2.901 192 T HA 0.487 4.837 4.350 -0.000 0.000 0.293 192 T C 0.638 175.404 174.700 0.110 0.000 1.084 192 T CA -0.172 61.990 62.100 0.103 0.000 1.008 192 T CB 1.083 69.998 68.868 0.079 0.000 1.170 192 T HN 0.147 nan 8.240 nan 0.000 0.509 193 L N 1.829 123.111 121.223 0.097 0.000 2.017 193 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 193 L C 2.740 179.749 176.870 0.230 0.000 1.073 193 L CA 2.585 57.509 54.840 0.140 0.000 0.745 193 L CB -1.345 40.758 42.059 0.074 0.000 0.894 193 L HN 0.948 nan 8.230 nan 0.000 0.432 194 A N -1.097 121.824 122.820 0.169 0.000 1.969 194 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 194 A C 2.154 179.752 177.584 0.023 0.000 1.169 194 A CA 1.559 53.677 52.037 0.135 0.000 0.635 194 A CB -0.604 18.442 19.000 0.076 0.000 0.810 194 A HN 0.609 nan 8.150 nan 0.000 0.445 195 E N 0.152 120.345 120.200 -0.012 0.000 2.204 195 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 195 E C 2.106 178.432 176.600 -0.456 0.000 0.990 195 E CA 1.260 57.608 56.400 -0.086 0.000 0.821 195 E CB -0.091 29.654 29.700 0.074 0.000 0.750 195 E HN 0.804 nan 8.360 nan 0.000 0.477 196 S N -0.504 114.822 115.700 -0.623 0.000 2.528 196 S HA -0.093 4.377 4.470 -0.000 0.000 0.219 196 S C 1.748 176.056 174.600 -0.487 0.000 0.985 196 S CA -0.107 57.460 58.200 -1.055 0.000 0.914 196 S CB -0.190 62.665 63.200 -0.574 0.000 0.776 196 S HN 0.352 nan 8.310 nan 0.000 0.526 197 Y N 3.015 122.996 120.300 -0.533 0.000 2.070 197 Y HA 0.063 4.613 4.550 -0.000 0.000 0.279 197 Y C 2.481 178.021 175.900 -0.599 0.000 1.134 197 Y CA 1.589 59.172 58.100 -0.862 0.000 1.113 197 Y CB -1.160 36.712 38.460 -0.980 0.000 0.981 197 Y HN 0.251 nan 8.280 nan 0.000 0.487 198 G N -0.359 108.057 108.800 -0.640 0.000 2.422 198 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 198 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 198 G C 1.279 175.943 174.900 -0.394 0.000 1.146 198 G CA 1.171 45.920 45.100 -0.585 0.000 0.769 198 G HN 0.441 nan 8.290 nan 0.000 0.547 199 D N 0.142 120.390 120.400 -0.254 0.000 2.144 199 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 199 D C 2.727 178.971 176.300 -0.093 0.000 0.978 199 D CA 1.305 55.246 54.000 -0.099 0.000 0.833 199 D CB -0.486 40.352 40.800 0.065 0.000 0.961 199 D HN 0.220 nan 8.370 nan 0.000 0.470 200 T N 0.401 114.852 114.554 -0.172 0.000 2.737 200 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 200 T C 2.269 176.875 174.700 -0.156 0.000 1.038 200 T CA 0.642 62.693 62.100 -0.082 0.000 1.144 200 T CB -0.326 68.518 68.868 -0.040 0.000 0.866 200 T HN -0.039 nan 8.240 nan 0.000 0.434 201 V N 1.709 121.402 119.914 -0.369 0.000 2.332 201 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 201 V C 2.648 178.617 176.094 -0.209 0.000 1.055 201 V CA 1.948 64.043 62.300 -0.342 0.000 1.038 201 V CB -0.726 30.773 31.823 -0.541 0.000 0.651 201 V HN 0.514 nan 8.190 nan 0.000 0.450 202 Q N -0.326 119.367 119.800 -0.179 0.000 2.096 202 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 202 Q C 2.199 178.177 176.000 -0.037 0.000 0.982 202 Q CA 2.330 58.075 55.803 -0.097 0.000 0.850 202 Q CB -0.064 28.628 28.738 -0.077 0.000 0.901 202 Q HN 0.562 nan 8.270 nan 0.000 0.422 203 V N 0.612 120.531 119.914 0.007 0.000 2.358 203 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 203 V C 2.341 178.483 176.094 0.080 0.000 1.047 203 V CA 1.842 64.204 62.300 0.103 0.000 1.035 203 V CB -0.567 31.384 31.823 0.213 0.000 0.658 203 V HN 0.428 nan 8.190 nan 0.000 0.452 204 M N -0.331 119.208 119.600 -0.103 0.000 2.106 204 M HA -0.235 4.245 4.480 -0.000 0.000 0.259 204 M C 2.399 178.563 176.300 -0.227 0.000 1.068 204 M CA 1.989 57.028 55.300 -0.435 0.000 1.100 204 M CB -0.519 31.823 32.600 -0.430 0.000 1.351 204 M HN 0.195 nan 8.290 nan 0.000 0.404 205 R N -0.352 120.075 120.500 -0.122 0.000 2.193 205 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 205 R C 2.180 178.466 176.300 -0.024 0.000 1.110 205 R CA 1.729 57.787 56.100 -0.071 0.000 0.988 205 R CB -0.772 29.490 30.300 -0.063 0.000 0.871 205 R HN 0.560 nan 8.270 nan 0.000 0.458 206 T N -1.625 112.935 114.554 0.010 0.000 3.055 206 T HA 0.047 4.397 4.350 -0.000 0.000 0.265 206 T C 1.196 175.940 174.700 0.073 0.000 1.111 206 T CA 0.412 62.540 62.100 0.046 0.000 1.118 206 T CB -0.115 68.795 68.868 0.071 0.000 0.909 206 T HN 0.306 nan 8.240 nan 0.000 0.501 207 L N 0.050 121.326 121.223 0.087 0.000 4.625 207 L HA -0.143 4.197 4.340 -0.000 0.000 0.428 207 L C -0.424 176.589 176.870 0.238 0.000 1.129 207 L CA 0.716 55.639 54.840 0.139 0.000 0.978 207 L CB -2.768 39.337 42.059 0.076 0.000 2.043 207 L HN 0.381 nan 8.230 nan 0.000 0.847 208 T N 0.321 115.035 114.554 0.267 0.000 2.788 208 T HA 0.506 4.856 4.350 -0.000 0.000 0.296 208 T C -2.236 172.542 174.700 0.129 0.000 1.009 208 T CA -1.203 61.000 62.100 0.173 0.000 0.949 208 T CB 1.635 70.562 68.868 0.099 0.000 0.946 208 T HN -0.126 nan 8.240 nan 0.000 0.453 209 P HA 0.157 nan 4.420 nan 0.000 0.271 209 P C 0.856 178.026 177.300 -0.218 0.000 1.218 209 P CA -0.363 62.436 63.100 -0.501 0.000 0.780 209 P CB 0.686 32.118 31.700 -0.447 0.000 0.901 210 S N 1.152 116.748 115.700 -0.173 0.000 2.414 210 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 210 S C 0.510 174.897 174.600 -0.355 0.000 1.022 210 S CA 0.731 58.870 58.200 -0.101 0.000 0.958 210 S CB -0.589 62.675 63.200 0.107 0.000 0.797 210 S HN 0.525 nan 8.310 nan 0.000 0.493 211 H N -0.431 118.526 119.070 -0.188 0.000 2.930 211 H HA 0.582 5.138 4.556 -0.000 0.000 0.371 211 H C -1.414 173.816 175.328 -0.164 0.000 1.169 211 H CA -0.928 55.022 56.048 -0.164 0.000 1.157 211 H CB 1.748 31.403 29.762 -0.178 0.000 1.789 211 H HN 0.144 nan 8.280 nan 0.000 0.547 212 I N 2.741 123.300 120.570 -0.019 0.000 2.468 212 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 212 I C -0.268 175.820 176.117 -0.047 0.000 1.039 212 I CA -0.997 60.284 61.300 -0.032 0.000 1.074 212 I CB 1.998 39.956 38.000 -0.069 0.000 1.228 212 I HN 0.248 nan 8.210 nan 0.000 0.436 213 V N 2.149 122.091 119.914 0.046 0.000 2.823 213 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 213 V C -0.878 175.376 176.094 0.267 0.000 1.072 213 V CA -0.702 61.621 62.300 0.039 0.000 0.937 213 V CB 2.191 34.036 31.823 0.036 0.000 1.013 213 V HN 0.349 nan 8.190 nan 0.000 0.430 214 F N 2.832 122.805 119.950 0.039 0.000 2.410 214 F HA 0.524 5.051 4.527 -0.000 0.000 0.348 214 F C 1.122 176.967 175.800 0.075 0.000 1.106 214 F CA -0.713 57.317 58.000 0.050 0.000 1.163 214 F CB 0.244 39.244 39.000 0.001 0.000 1.129 214 F HN 0.851 nan 8.300 nan 0.000 0.516 215 N N 1.632 120.531 118.700 0.330 0.000 2.721 215 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 215 N C 0.954 176.498 175.510 0.057 0.000 1.072 215 N CA 1.353 54.510 53.050 0.179 0.000 0.710 215 N CB -1.216 37.342 38.487 0.118 0.000 0.993 215 N HN 1.062 nan 8.380 nan 0.000 0.547 216 G N -1.640 107.163 108.800 0.005 0.000 2.254 216 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.225 216 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.225 216 G C -0.089 174.754 174.900 -0.094 0.000 1.003 216 G CA 0.573 45.595 45.100 -0.129 0.000 0.622 216 G HN 0.881 nan 8.290 nan 0.000 0.507 217 K N -0.601 119.774 120.400 -0.041 0.000 2.555 217 K HA 0.731 5.051 4.320 -0.000 0.000 0.279 217 K C -0.433 176.141 176.600 -0.043 0.000 0.986 217 K CA -0.928 55.323 56.287 -0.059 0.000 0.880 217 K CB 1.997 34.459 32.500 -0.063 0.000 1.474 217 K HN 0.306 nan 8.250 nan 0.000 0.433 218 V N 1.575 121.457 119.914 -0.054 0.000 2.617 218 V HA 0.184 4.303 4.120 -0.000 0.000 0.304 218 V C 1.416 177.473 176.094 -0.061 0.000 1.040 218 V CA 1.588 63.850 62.300 -0.062 0.000 1.149 218 V CB 0.154 31.958 31.823 -0.033 0.000 0.914 218 V HN 1.082 nan 8.190 nan 0.000 0.487 219 G N 3.820 112.566 108.800 -0.090 0.000 2.179 219 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 219 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 219 G C 0.966 175.836 174.900 -0.050 0.000 1.010 219 G CA 0.544 45.593 45.100 -0.086 0.000 0.736 219 G HN 1.407 nan 8.290 nan 0.000 0.513 220 A N -0.672 122.134 122.820 -0.023 0.000 1.933 220 A HA 0.278 4.598 4.320 -0.000 0.000 0.218 220 A C 1.828 179.423 177.584 0.018 0.000 1.175 220 A CA 1.551 53.593 52.037 0.008 0.000 0.628 220 A CB -0.104 18.918 19.000 0.036 0.000 0.814 220 A HN 0.950 nan 8.150 nan 0.000 0.444 221 L N 1.181 122.418 121.223 0.024 0.000 3.084 221 L HA 0.230 4.570 4.340 -0.000 0.000 0.238 221 L C 0.243 177.106 176.870 -0.012 0.000 1.327 221 L CA -0.099 54.756 54.840 0.026 0.000 1.094 221 L CB -0.280 41.828 42.059 0.082 0.000 1.477 221 L HN 0.439 nan 8.230 nan 0.000 0.514 222 T N -4.212 110.326 114.554 -0.028 0.000 2.887 222 T HA 0.813 5.162 4.350 -0.000 0.000 0.292 222 T C 0.548 175.285 174.700 0.061 0.000 1.087 222 T CA 0.028 62.120 62.100 -0.013 0.000 1.009 222 T CB 2.627 71.403 68.868 -0.152 0.000 1.203 222 T HN 0.343 nan 8.240 nan 0.000 0.518 223 G N 1.267 110.143 108.800 0.126 0.000 2.561 223 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.289 223 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.289 223 G C 1.233 176.176 174.900 0.070 0.000 1.169 223 G CA 0.987 46.141 45.100 0.090 0.000 0.980 223 G HN 1.887 nan 8.290 nan 0.000 0.550 224 A N -0.317 122.533 122.820 0.050 0.000 2.067 224 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 224 A C 1.844 179.453 177.584 0.041 0.000 1.158 224 A CA 2.152 54.215 52.037 0.043 0.000 0.661 224 A CB -0.298 18.723 19.000 0.035 0.000 0.801 224 A HN 0.596 nan 8.150 nan 0.000 0.452 225 N N 0.050 118.773 118.700 0.038 0.000 2.235 225 N HA 0.253 4.993 4.740 -0.000 0.000 0.209 225 N C 0.400 175.922 175.510 0.021 0.000 1.122 225 N CA 0.610 53.677 53.050 0.030 0.000 0.845 225 N CB 0.128 38.630 38.487 0.024 0.000 1.004 225 N HN 0.434 nan 8.380 nan 0.000 0.499 226 A N 0.918 123.763 122.820 0.040 0.000 2.520 226 A HA 0.211 4.531 4.320 -0.000 0.000 0.235 226 A C 0.687 178.252 177.584 -0.031 0.000 1.065 226 A CA -0.140 51.924 52.037 0.044 0.000 0.764 226 A CB 0.169 19.237 19.000 0.114 0.000 1.002 226 A HN 0.259 nan 8.150 nan 0.000 0.502 227 L N 1.228 122.375 121.223 -0.127 0.000 2.467 227 L HA 0.374 4.714 4.340 -0.000 0.000 0.270 227 L C 1.009 177.801 176.870 -0.131 0.000 1.205 227 L CA 0.107 54.742 54.840 -0.340 0.000 0.828 227 L CB 0.363 42.016 42.059 -0.677 0.000 1.101 227 L HN 0.919 nan 8.230 nan 0.000 0.479 228 T N -0.832 113.707 114.554 -0.025 0.000 2.906 228 T HA 0.882 5.232 4.350 -0.000 0.000 0.295 228 T C -0.621 174.123 174.700 0.073 0.000 1.061 228 T CA -0.592 61.527 62.100 0.031 0.000 1.000 228 T CB 2.380 71.286 68.868 0.063 0.000 1.103 228 T HN 0.883 nan 8.240 nan 0.000 0.486 229 A N 1.141 123.916 122.820 -0.076 0.000 2.564 229 A HA 0.938 5.257 4.320 -0.000 0.000 0.291 229 A C -0.720 176.778 177.584 -0.143 0.000 1.102 229 A CA -0.797 51.166 52.037 -0.123 0.000 0.660 229 A CB 1.150 19.926 19.000 -0.375 0.000 1.283 229 A HN 1.584 nan 8.150 nan 0.000 0.430 230 K N -0.801 119.555 120.400 -0.074 0.000 2.444 230 K HA 0.816 5.136 4.320 -0.000 0.000 0.252 230 K C -0.598 176.024 176.600 0.037 0.000 0.993 230 K CA -0.433 55.840 56.287 -0.023 0.000 0.847 230 K CB 0.806 33.319 32.500 0.020 0.000 1.340 230 K HN 1.345 nan 8.250 nan 0.000 0.446 231 V N 1.628 121.586 119.914 0.072 0.000 2.599 231 V HA 0.387 4.507 4.120 -0.000 0.000 0.300 231 V C 1.835 177.980 176.094 0.084 0.000 1.034 231 V CA 1.938 64.306 62.300 0.114 0.000 1.115 231 V CB -0.105 31.778 31.823 0.099 0.000 0.934 231 V HN 1.445 nan 8.190 nan 0.000 0.485 232 G N 3.583 112.430 108.800 0.079 0.000 2.234 232 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 232 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 232 G C 0.251 175.186 174.900 0.057 0.000 0.997 232 G CA 0.243 45.369 45.100 0.043 0.000 0.623 232 G HN 0.753 nan 8.290 nan 0.000 0.514 233 E N 1.346 121.610 120.200 0.106 0.000 2.313 233 E HA 0.507 4.857 4.350 -0.000 0.000 0.276 233 E C -0.395 176.291 176.600 0.144 0.000 1.031 233 E CA -0.005 56.471 56.400 0.127 0.000 0.857 233 E CB 0.469 30.253 29.700 0.140 0.000 1.040 233 E HN 0.128 nan 8.360 nan 0.000 0.408 234 T N 3.875 118.496 114.554 0.112 0.000 2.749 234 T HA 0.331 4.681 4.350 -0.000 0.000 0.287 234 T C -0.375 174.416 174.700 0.152 0.000 0.970 234 T CA -0.727 61.430 62.100 0.095 0.000 0.980 234 T CB 0.889 69.819 68.868 0.103 0.000 0.924 234 T HN 0.388 nan 8.240 nan 0.000 0.456 235 V N 2.382 122.388 119.914 0.154 0.000 2.667 235 V HA 0.797 4.916 4.120 -0.000 0.000 0.308 235 V C -0.551 175.577 176.094 0.056 0.000 1.048 235 V CA -1.248 61.141 62.300 0.149 0.000 0.928 235 V CB 1.524 33.529 31.823 0.303 0.000 1.004 235 V HN 0.689 nan 8.190 nan 0.000 0.444 236 L N 5.141 126.296 121.223 -0.112 0.000 2.272 236 L HA 0.602 4.941 4.340 -0.000 0.000 0.289 236 L C -0.624 176.183 176.870 -0.106 0.000 1.032 236 L CA -0.158 54.539 54.840 -0.239 0.000 0.810 236 L CB 0.944 42.509 42.059 -0.823 0.000 1.205 236 L HN 0.741 nan 8.230 nan 0.000 0.422 237 L N 7.030 128.249 121.223 -0.006 0.000 2.264 237 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 237 L C -0.439 176.482 176.870 0.084 0.000 1.039 237 L CA -0.328 54.525 54.840 0.023 0.000 0.829 237 L CB 0.852 42.886 42.059 -0.041 0.000 1.211 237 L HN 0.543 nan 8.230 nan 0.000 0.427 238 I N 2.566 123.161 120.570 0.042 0.000 2.342 238 I HA 0.233 4.402 4.170 -0.000 0.000 0.291 238 I C -0.209 175.956 176.117 0.080 0.000 1.010 238 I CA -0.204 61.131 61.300 0.058 0.000 1.308 238 I CB 0.770 38.765 38.000 -0.009 0.000 1.400 238 I HN 0.553 nan 8.210 nan 0.000 0.488 239 H N 4.537 123.633 119.070 0.042 0.000 2.658 239 H HA 0.476 5.032 4.556 -0.000 0.000 0.337 239 H C -0.707 174.579 175.328 -0.069 0.000 1.009 239 H CA -0.502 55.547 56.048 0.001 0.000 1.231 239 H CB 1.247 31.072 29.762 0.105 0.000 1.508 239 H HN 0.676 nan 8.280 nan 0.000 0.517 240 S N 4.620 120.310 115.700 -0.017 0.000 2.503 240 S HA 0.435 4.905 4.470 -0.000 0.000 0.301 240 S C -0.782 173.745 174.600 -0.123 0.000 1.087 240 S CA -0.977 57.175 58.200 -0.081 0.000 1.042 240 S CB 2.312 65.405 63.200 -0.178 0.000 1.043 240 S HN 0.633 nan 8.310 nan 0.000 0.489 241 Q N 0.921 120.638 119.800 -0.138 0.000 2.374 241 Q HA 0.487 4.827 4.340 -0.000 0.000 0.250 241 Q C 0.058 175.954 176.000 -0.173 0.000 0.918 241 Q CA -0.415 55.274 55.803 -0.191 0.000 0.778 241 Q CB 1.667 30.330 28.738 -0.125 0.000 1.328 241 Q HN 0.960 nan 8.270 nan 0.000 0.445 242 A N 3.159 125.846 122.820 -0.222 0.000 2.167 242 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 242 A C 1.203 178.706 177.584 -0.135 0.000 1.151 242 A CA 1.514 53.443 52.037 -0.181 0.000 0.735 242 A CB 0.159 19.027 19.000 -0.221 0.000 0.802 242 A HN 0.635 nan 8.150 nan 0.000 0.467 243 N N -1.929 116.715 118.700 -0.093 0.000 2.272 243 N HA 0.158 4.898 4.740 -0.000 0.000 0.228 243 N C 0.212 175.721 175.510 -0.001 0.000 1.206 243 N CA 0.026 53.056 53.050 -0.034 0.000 0.855 243 N CB 0.557 39.054 38.487 0.017 0.000 1.248 243 N HN 0.290 nan 8.380 nan 0.000 0.476 244 R N 0.187 120.675 120.500 -0.019 0.000 2.698 244 R HA 0.263 4.603 4.340 -0.000 0.000 0.275 244 R C -1.485 174.775 176.300 -0.066 0.000 1.001 244 R CA -0.675 55.423 56.100 -0.003 0.000 0.896 244 R CB 1.050 31.376 30.300 0.043 0.000 1.218 244 R HN 0.077 nan 8.270 nan 0.000 0.462 245 D N 1.005 121.364 120.400 -0.068 0.000 2.423 245 D HA 0.093 4.733 4.640 -0.000 0.000 0.238 245 D C -0.133 176.045 176.300 -0.204 0.000 1.142 245 D CA 0.808 54.680 54.000 -0.213 0.000 0.884 245 D CB 1.461 42.222 40.800 -0.064 0.000 1.199 245 D HN 0.366 nan 8.370 nan 0.000 0.438 246 T N -0.295 114.035 114.554 -0.374 0.000 2.864 246 T HA 0.580 4.929 4.350 -0.000 0.000 0.299 246 T C -1.379 173.122 174.700 -0.330 0.000 1.166 246 T CA -0.994 60.945 62.100 -0.268 0.000 1.007 246 T CB 1.052 69.786 68.868 -0.224 0.000 1.219 246 T HN 0.501 nan 8.240 nan 0.000 0.506 247 R N 2.006 122.373 120.500 -0.220 0.000 2.629 247 R HA 0.409 4.749 4.340 -0.000 0.000 0.275 247 R C -3.183 172.884 176.300 -0.388 0.000 1.719 247 R CA -1.833 54.162 56.100 -0.175 0.000 1.472 247 R CB 0.750 31.084 30.300 0.058 0.000 1.237 247 R HN 0.310 nan 8.270 nan 0.000 0.589 248 P HA 0.028 nan 4.420 nan 0.000 0.269 248 P C -1.042 175.582 177.300 -1.127 0.000 1.209 248 P CA 0.150 62.639 63.100 -1.017 0.000 0.776 248 P CB 0.464 31.460 31.700 -1.174 0.000 0.876 249 H N 1.432 120.006 119.070 -0.827 0.000 2.954 249 H HA 0.565 5.121 4.556 -0.000 0.000 0.361 249 H C -1.853 173.388 175.328 -0.144 0.000 1.122 249 H CA -0.858 54.907 56.048 -0.473 0.000 1.217 249 H CB 0.863 30.556 29.762 -0.115 0.000 1.776 249 H HN 0.171 nan 8.280 nan 0.000 0.533 250 L N 6.380 127.349 121.223 -0.423 0.000 2.276 250 L HA 0.428 4.767 4.340 -0.000 0.000 0.286 250 L C -0.923 175.812 176.870 -0.224 0.000 1.024 250 L CA -0.323 54.483 54.840 -0.056 0.000 0.826 250 L CB 0.294 42.381 42.059 0.048 0.000 1.211 250 L HN 0.635 nan 8.230 nan 0.000 0.422 251 I N 6.295 126.956 120.570 0.153 0.000 2.587 251 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 251 I C 1.446 177.652 176.117 0.149 0.000 1.134 251 I CA 0.810 62.252 61.300 0.237 0.000 1.410 251 I CB 0.016 38.185 38.000 0.282 0.000 1.392 251 I HN 0.923 nan 8.210 nan 0.000 0.545 252 G N 4.198 113.043 108.800 0.074 0.000 2.176 252 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 252 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 252 G C 0.335 175.333 174.900 0.163 0.000 0.979 252 G CA -0.094 45.032 45.100 0.044 0.000 0.641 252 G HN 0.997 nan 8.290 nan 0.000 0.530 253 G N -1.562 107.247 108.800 0.013 0.000 3.262 253 G HA2 0.786 4.746 3.960 -0.000 0.000 0.229 253 G HA3 0.786 4.746 3.960 -0.000 0.000 0.229 253 G C -0.857 173.589 174.900 -0.758 0.000 1.280 253 G CA -0.230 44.697 45.100 -0.287 0.000 0.951 253 G HN 0.608 nan 8.290 nan 0.000 0.589 254 H N -2.658 115.981 119.070 -0.717 0.000 2.960 254 H HA 0.544 5.100 4.556 -0.000 0.000 0.323 254 H C -0.059 175.096 175.328 -0.288 0.000 1.326 254 H CA -0.137 55.736 56.048 -0.293 0.000 1.124 254 H CB 1.722 31.423 29.762 -0.101 0.000 1.853 254 H HN 0.795 nan 8.280 nan 0.000 0.536 255 G N 0.289 109.093 108.800 0.007 0.000 2.504 255 G HA2 0.144 4.104 3.960 -0.000 0.000 0.326 255 G HA3 0.144 4.104 3.960 -0.000 0.000 0.326 255 G C -0.212 174.542 174.900 -0.243 0.000 1.073 255 G CA -0.350 44.528 45.100 -0.370 0.000 1.030 255 G HN 0.560 nan 8.290 nan 0.000 0.448 256 D N 2.045 122.363 120.400 -0.137 0.000 2.097 256 D HA -0.054 4.586 4.640 -0.000 0.000 0.195 256 D C -0.023 175.853 176.300 -0.707 0.000 0.989 256 D CA 1.275 55.069 54.000 -0.343 0.000 0.827 256 D CB 0.210 40.893 40.800 -0.195 0.000 0.966 256 D HN 0.576 nan 8.370 nan 0.000 0.456 257 W N -0.418 120.746 121.300 -0.228 0.000 2.830 257 W HA 0.483 5.143 4.660 -0.000 0.000 0.335 257 W C -1.273 174.926 176.519 -0.533 0.000 1.043 257 W CA -0.760 56.343 57.345 -0.405 0.000 1.239 257 W CB 1.701 30.918 29.460 -0.405 0.000 1.378 257 W HN -0.455 nan 8.180 nan 0.000 0.456 258 V N 2.787 122.461 119.914 -0.400 0.000 2.531 258 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 258 V C -0.785 175.082 176.094 -0.379 0.000 1.034 258 V CA -0.944 61.107 62.300 -0.415 0.000 0.865 258 V CB 1.679 33.158 31.823 -0.573 0.000 0.995 258 V HN 0.550 nan 8.190 nan 0.000 0.424 259 W N 4.175 125.471 121.300 -0.006 0.000 2.253 259 W HA 0.295 4.955 4.660 -0.000 0.000 0.348 259 W C 1.243 177.754 176.519 -0.013 0.000 0.920 259 W CA -0.373 56.987 57.345 0.025 0.000 1.518 259 W CB 0.863 30.371 29.460 0.079 0.000 1.446 259 W HN 0.974 nan 8.180 nan 0.000 0.361 260 E N -0.124 120.167 120.200 0.151 0.000 2.150 260 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 260 E C 1.689 178.371 176.600 0.137 0.000 0.985 260 E CA 1.927 58.437 56.400 0.183 0.000 0.814 260 E CB -0.226 29.623 29.700 0.247 0.000 0.752 260 E HN 0.185 nan 8.360 nan 0.000 0.466 261 T N -3.260 111.360 114.554 0.109 0.000 3.088 261 T HA 0.274 4.623 4.350 -0.000 0.000 0.259 261 T C 1.586 176.251 174.700 -0.059 0.000 1.122 261 T CA 0.326 62.451 62.100 0.041 0.000 1.095 261 T CB 0.223 69.120 68.868 0.048 0.000 0.930 261 T HN 0.497 nan 8.240 nan 0.000 0.508 262 G N 1.465 110.236 108.800 -0.047 0.000 2.136 262 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 262 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 262 G C -0.192 174.330 174.900 -0.629 0.000 0.989 262 G CA -0.162 44.769 45.100 -0.280 0.000 0.682 262 G HN 0.558 nan 8.290 nan 0.000 0.522 263 K N 0.184 120.358 120.400 -0.377 0.000 2.425 263 K HA 0.545 4.865 4.320 -0.000 0.000 0.259 263 K C 0.401 176.874 176.600 -0.212 0.000 0.978 263 K CA -1.188 54.848 56.287 -0.419 0.000 0.883 263 K CB 0.770 33.150 32.500 -0.199 0.000 1.110 263 K HN -0.011 nan 8.250 nan 0.000 0.436 264 F N 0.860 120.656 119.950 -0.257 0.000 2.502 264 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 264 F C 1.969 177.738 175.800 -0.051 0.000 1.111 264 F CA 0.371 58.141 58.000 -0.384 0.000 1.445 264 F CB -0.641 38.063 39.000 -0.492 0.000 1.081 264 F HN 0.618 nan 8.300 nan 0.000 0.558 265 A N -0.705 122.210 122.820 0.159 0.000 2.168 265 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 265 A C 1.017 178.699 177.584 0.164 0.000 1.152 265 A CA 0.405 52.527 52.037 0.141 0.000 0.716 265 A CB -0.629 18.430 19.000 0.098 0.000 0.794 265 A HN 0.172 nan 8.150 nan 0.000 0.465 266 N N 1.176 120.011 118.700 0.225 0.000 2.473 266 N HA 0.325 5.065 4.740 -0.000 0.000 0.291 266 N C -3.017 172.663 175.510 0.282 0.000 1.083 266 N CA -1.474 51.705 53.050 0.214 0.000 0.951 266 N CB 0.861 39.462 38.487 0.190 0.000 1.164 266 N HN 0.088 nan 8.380 nan 0.000 0.480 267 P HA 0.113 nan 4.420 nan 0.000 0.265 267 P C -2.413 174.849 177.300 -0.063 0.000 1.193 267 P CA -0.646 62.490 63.100 0.060 0.000 0.765 267 P CB -0.101 31.611 31.700 0.019 0.000 0.823 268 P HA 0.186 nan 4.420 nan 0.000 0.276 268 P C -0.398 176.813 177.300 -0.148 0.000 1.261 268 P CA -0.199 62.502 63.100 -0.665 0.000 0.800 268 P CB 0.949 31.802 31.700 -1.411 0.000 1.066 269 Q N 0.040 119.758 119.800 -0.137 0.000 2.226 269 Q HA 0.386 4.726 4.340 -0.000 0.000 0.256 269 Q C 0.222 176.155 176.000 -0.111 0.000 0.962 269 Q CA -0.706 55.076 55.803 -0.035 0.000 0.887 269 Q CB 1.819 30.521 28.738 -0.059 0.000 1.282 269 Q HN 0.451 nan 8.270 nan 0.000 0.449 270 R N 0.363 120.715 120.500 -0.246 0.000 2.787 270 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 270 R C -0.747 175.327 176.300 -0.377 0.000 0.993 270 R CA -0.622 55.109 56.100 -0.615 0.000 0.993 270 R CB 1.038 30.653 30.300 -1.142 0.000 1.155 270 R HN 0.524 nan 8.270 nan 0.000 0.486 271 D N 0.109 120.271 120.400 -0.397 0.000 3.090 271 D HA -0.138 4.502 4.640 -0.000 0.000 0.215 271 D C -0.351 175.915 176.300 -0.056 0.000 1.140 271 D CA 0.864 54.713 54.000 -0.251 0.000 0.937 271 D CB -0.964 39.688 40.800 -0.247 0.000 1.108 271 D HN 0.487 nan 8.370 nan 0.000 0.420 272 L N 1.291 122.502 121.223 -0.021 0.000 2.455 272 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 272 L C 2.229 179.290 176.870 0.318 0.000 1.174 272 L CA 0.382 55.310 54.840 0.147 0.000 0.869 272 L CB 0.488 42.651 42.059 0.172 0.000 1.130 272 L HN 0.150 nan 8.230 nan 0.000 0.474 273 E N 1.333 121.711 120.200 0.298 0.000 2.033 273 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 273 E C -0.145 176.659 176.600 0.340 0.000 0.979 273 E CA 0.614 57.180 56.400 0.277 0.000 0.802 273 E CB 0.184 30.011 29.700 0.211 0.000 0.763 273 E HN 0.587 nan 8.360 nan 0.000 0.449 274 T N 0.881 115.608 114.554 0.290 0.000 2.921 274 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 274 T C -1.340 173.515 174.700 0.260 0.000 1.013 274 T CA -0.861 61.312 62.100 0.122 0.000 0.990 274 T CB 1.015 69.868 68.868 -0.025 0.000 1.023 274 T HN 0.395 nan 8.240 nan 0.000 0.447 275 W N 1.809 123.160 121.300 0.085 0.000 3.075 275 W HA 0.881 5.541 4.660 -0.000 0.000 0.334 275 W C -1.441 175.173 176.519 0.157 0.000 1.288 275 W CA -1.475 55.930 57.345 0.100 0.000 1.095 275 W CB 0.682 30.188 29.460 0.076 0.000 1.564 275 W HN 0.492 nan 8.180 nan 0.000 0.629 276 F N 2.596 122.664 119.950 0.198 0.000 2.579 276 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 276 F C -1.076 174.767 175.800 0.071 0.000 1.162 276 F CA -1.632 56.399 58.000 0.051 0.000 0.946 276 F CB 0.818 39.845 39.000 0.044 0.000 1.211 276 F HN 0.140 nan 8.300 nan 0.000 0.447 277 I N 6.118 126.380 120.570 -0.513 0.000 2.307 277 I HA 0.337 4.506 4.170 -0.000 0.000 0.289 277 I C 0.229 175.942 176.117 -0.673 0.000 1.021 277 I CA -0.591 60.459 61.300 -0.416 0.000 1.224 277 I CB 1.008 38.847 38.000 -0.269 0.000 1.376 277 I HN 0.537 nan 8.210 nan 0.000 0.470 278 R N 3.503 123.745 120.500 -0.429 0.000 2.537 278 R HA 0.266 4.606 4.340 -0.000 0.000 0.280 278 R C 0.886 177.085 176.300 -0.168 0.000 1.058 278 R CA -0.090 55.849 56.100 -0.268 0.000 1.057 278 R CB 0.275 30.563 30.300 -0.020 0.000 0.973 278 R HN 0.828 nan 8.270 nan 0.000 0.438 279 G N 0.939 109.663 108.800 -0.127 0.000 2.225 279 G HA2 0.286 4.246 3.960 -0.000 0.000 0.245 279 G HA3 0.286 4.246 3.960 -0.000 0.000 0.245 279 G C 0.845 175.738 174.900 -0.013 0.000 1.249 279 G CA 0.248 45.309 45.100 -0.066 0.000 0.919 279 G HN 0.838 nan 8.290 nan 0.000 0.486 280 G N 0.217 109.016 108.800 -0.002 0.000 2.140 280 G HA2 0.143 4.103 3.960 -0.000 0.000 0.211 280 G HA3 0.143 4.103 3.960 -0.000 0.000 0.211 280 G C 0.326 175.327 174.900 0.168 0.000 1.013 280 G CA 0.711 45.879 45.100 0.114 0.000 0.705 280 G HN 2.267 nan 8.290 nan 0.000 0.508 281 S N -1.621 114.101 115.700 0.038 0.000 2.625 281 S HA 0.971 5.441 4.470 -0.000 0.000 0.271 281 S C -0.454 174.118 174.600 -0.047 0.000 1.161 281 S CA 0.298 58.514 58.200 0.026 0.000 0.820 281 S CB 1.998 65.203 63.200 0.008 0.000 1.137 281 S HN 2.019 nan 8.310 nan 0.000 0.470 282 A N 0.291 123.068 122.820 -0.071 0.000 2.365 282 A HA 0.967 5.287 4.320 -0.000 0.000 0.318 282 A C 0.215 177.752 177.584 -0.078 0.000 1.091 282 A CA -0.381 51.613 52.037 -0.071 0.000 0.763 282 A CB 1.208 20.153 19.000 -0.091 0.000 1.248 282 A HN 1.675 nan 8.150 nan 0.000 0.442 283 G N -0.655 108.155 108.800 0.016 0.000 2.714 283 G HA2 0.842 4.802 3.960 -0.000 0.000 0.292 283 G HA3 0.842 4.802 3.960 -0.000 0.000 0.292 283 G C -0.743 174.239 174.900 0.136 0.000 1.308 283 G CA -0.162 44.978 45.100 0.067 0.000 0.964 283 G HN 1.803 nan 8.290 nan 0.000 0.484 284 A N -1.158 121.782 122.820 0.200 0.000 2.455 284 A HA 0.896 5.216 4.320 -0.000 0.000 0.300 284 A C -0.487 177.243 177.584 0.244 0.000 1.040 284 A CA -0.007 52.173 52.037 0.240 0.000 0.697 284 A CB 1.587 20.755 19.000 0.281 0.000 1.265 284 A HN 2.103 nan 8.150 nan 0.000 0.407 285 A N 2.051 124.942 122.820 0.119 0.000 2.371 285 A HA 0.750 5.070 4.320 -0.000 0.000 0.311 285 A C -0.987 176.619 177.584 0.036 0.000 1.068 285 A CA -0.394 51.595 52.037 -0.079 0.000 0.744 285 A CB 0.875 19.583 19.000 -0.486 0.000 1.239 285 A HN 0.847 nan 8.150 nan 0.000 0.435 286 L N 2.162 123.432 121.223 0.079 0.000 2.307 286 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 286 L C -0.947 175.982 176.870 0.098 0.000 1.051 286 L CA -0.538 54.377 54.840 0.126 0.000 0.804 286 L CB 1.321 43.533 42.059 0.254 0.000 1.197 286 L HN 0.781 nan 8.230 nan 0.000 0.431 287 Y N 1.495 121.730 120.300 -0.108 0.000 2.470 287 Y HA 0.402 4.952 4.550 -0.000 0.000 0.341 287 Y C -0.663 175.072 175.900 -0.275 0.000 1.021 287 Y CA -0.868 57.086 58.100 -0.243 0.000 1.025 287 Y CB 2.175 40.402 38.460 -0.388 0.000 1.266 287 Y HN 0.424 nan 8.280 nan 0.000 0.448 288 T N 7.115 121.121 114.554 -0.914 0.000 2.756 288 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 288 T C -0.791 173.269 174.700 -1.067 0.000 0.985 288 T CA -0.276 61.413 62.100 -0.684 0.000 0.955 288 T CB -0.189 68.488 68.868 -0.319 0.000 0.930 288 T HN 0.342 nan 8.240 nan 0.000 0.451 289 F N 2.463 122.112 119.950 -0.500 0.000 2.484 289 F HA 0.284 4.811 4.527 -0.000 0.000 0.360 289 F C 1.582 177.292 175.800 -0.151 0.000 1.101 289 F CA -0.046 57.773 58.000 -0.300 0.000 1.251 289 F CB 0.895 39.829 39.000 -0.110 0.000 1.132 289 F HN 0.500 nan 8.300 nan 0.000 0.570 290 K N 0.558 121.036 120.400 0.131 0.000 2.464 290 K HA 0.166 4.486 4.320 -0.000 0.000 0.206 290 K C -0.227 176.419 176.600 0.076 0.000 1.186 290 K CA 0.062 56.386 56.287 0.063 0.000 0.990 290 K CB 0.655 33.159 32.500 0.006 0.000 1.003 290 K HN 0.467 nan 8.250 nan 0.000 0.562 291 Q N 0.890 120.829 119.800 0.231 0.000 2.375 291 Q HA 0.363 4.703 4.340 -0.000 0.000 0.271 291 Q C -2.713 173.530 176.000 0.406 0.000 1.074 291 Q CA -2.172 53.730 55.803 0.165 0.000 0.808 291 Q CB 2.214 30.953 28.738 0.001 0.000 1.327 291 Q HN -0.033 nan 8.270 nan 0.000 0.441 292 P HA 0.528 nan 4.420 nan 0.000 0.276 292 P C -0.058 177.466 177.300 0.374 0.000 1.261 292 P CA 0.209 63.519 63.100 0.349 0.000 0.800 292 P CB 1.025 32.894 31.700 0.281 0.000 1.066 293 G N -1.431 107.526 108.800 0.261 0.000 2.354 293 G HA2 0.049 4.009 3.960 -0.000 0.000 0.582 293 G HA3 0.049 4.009 3.960 -0.000 0.000 0.582 293 G C -1.525 173.475 174.900 0.166 0.000 1.316 293 G CA -0.715 44.477 45.100 0.153 0.000 0.995 293 G HN 0.386 nan 8.290 nan 0.000 0.573 294 V N 1.292 121.239 119.914 0.055 0.000 2.385 294 V HA 0.495 4.615 4.120 -0.000 0.000 0.269 294 V C -0.189 175.941 176.094 0.061 0.000 1.043 294 V CA -0.418 61.914 62.300 0.054 0.000 0.906 294 V CB 0.233 31.995 31.823 -0.102 0.000 0.995 294 V HN 0.547 nan 8.190 nan 0.000 0.467 295 Y N 2.557 122.908 120.300 0.085 0.000 2.335 295 Y HA 0.668 5.217 4.550 -0.000 0.000 0.323 295 Y C 0.600 176.621 175.900 0.203 0.000 1.224 295 Y CA -0.598 57.605 58.100 0.172 0.000 1.241 295 Y CB 1.327 39.954 38.460 0.277 0.000 1.235 295 Y HN 0.672 nan 8.280 nan 0.000 0.492 296 A N 2.267 125.322 122.820 0.391 0.000 2.317 296 A HA 0.548 4.868 4.320 -0.000 0.000 0.327 296 A C -1.986 175.850 177.584 0.420 0.000 1.178 296 A CA -0.547 51.745 52.037 0.424 0.000 0.817 296 A CB 0.257 19.474 19.000 0.361 0.000 1.189 296 A HN 0.670 nan 8.150 nan 0.000 0.489 297 Y N 3.580 124.041 120.300 0.267 0.000 2.328 297 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 297 Y C -0.983 175.091 175.900 0.289 0.000 0.960 297 Y CA -1.219 57.024 58.100 0.238 0.000 1.134 297 Y CB 1.241 39.838 38.460 0.228 0.000 1.166 297 Y HN 0.787 nan 8.280 nan 0.000 0.464 298 L N 2.926 124.012 121.223 -0.228 0.000 2.568 298 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 298 L C -1.230 175.506 176.870 -0.224 0.000 1.024 298 L CA -1.276 53.455 54.840 -0.182 0.000 0.854 298 L CB 1.178 43.050 42.059 -0.313 0.000 1.460 298 L HN 0.551 nan 8.230 nan 0.000 0.409 299 N N 0.532 119.141 118.700 -0.152 0.000 2.431 299 N HA 0.039 4.779 4.740 -0.000 0.000 0.265 299 N C 0.067 175.471 175.510 -0.176 0.000 1.184 299 N CA 0.223 53.181 53.050 -0.153 0.000 0.943 299 N CB 0.209 38.630 38.487 -0.111 0.000 1.080 299 N HN 0.797 nan 8.380 nan 0.000 0.477 300 H N 3.151 122.109 119.070 -0.187 0.000 2.645 300 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 300 H C -0.327 174.937 175.328 -0.107 0.000 1.065 300 H CA -0.022 55.929 56.048 -0.162 0.000 1.173 300 H CB -0.158 29.480 29.762 -0.207 0.000 1.383 300 H HN 0.510 nan 8.280 nan 0.000 0.566 301 N N 1.487 120.185 118.700 -0.004 0.000 2.439 301 N HA -0.012 4.728 4.740 -0.000 0.000 0.243 301 N C 1.096 176.557 175.510 -0.083 0.000 1.088 301 N CA -0.169 52.876 53.050 -0.008 0.000 0.940 301 N CB 0.416 38.900 38.487 -0.006 0.000 1.180 301 N HN 0.340 nan 8.380 nan 0.000 0.505 302 L N 3.733 124.913 121.223 -0.073 0.000 2.265 302 L HA -0.112 4.227 4.340 -0.000 0.000 0.215 302 L C 1.905 178.800 176.870 0.042 0.000 1.117 302 L CA 0.807 55.622 54.840 -0.042 0.000 0.782 302 L CB -0.135 41.936 42.059 0.021 0.000 0.914 302 L HN 0.577 nan 8.230 nan 0.000 0.441 303 I N -0.276 120.297 120.570 0.004 0.000 2.202 303 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 303 I C 2.409 178.497 176.117 -0.048 0.000 1.091 303 I CA 1.286 62.586 61.300 -0.000 0.000 1.368 303 I CB -0.336 37.659 38.000 -0.008 0.000 1.058 303 I HN 0.239 nan 8.210 nan 0.000 0.410 304 E N 1.181 121.333 120.200 -0.081 0.000 2.118 304 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 304 E C 2.314 178.785 176.600 -0.215 0.000 0.992 304 E CA 1.368 57.694 56.400 -0.123 0.000 0.804 304 E CB -0.209 29.429 29.700 -0.102 0.000 0.741 304 E HN 0.545 nan 8.360 nan 0.000 0.458 305 A N 0.783 123.424 122.820 -0.298 0.000 1.841 305 A HA -0.121 4.198 4.320 -0.000 0.000 0.214 305 A C 1.790 179.045 177.584 -0.548 0.000 1.195 305 A CA 1.222 52.927 52.037 -0.553 0.000 0.611 305 A CB -0.583 17.933 19.000 -0.805 0.000 0.835 305 A HN 0.173 nan 8.150 nan 0.000 0.443 306 F N -0.596 119.265 119.950 -0.149 0.000 2.619 306 F HA 0.150 4.677 4.527 -0.000 0.000 0.293 306 F C 2.346 178.088 175.800 -0.097 0.000 1.119 306 F CA 0.789 58.720 58.000 -0.116 0.000 1.445 306 F CB 0.214 39.156 39.000 -0.097 0.000 1.119 306 F HN 0.156 nan 8.300 nan 0.000 0.573 307 E N -0.236 119.994 120.200 0.050 0.000 2.251 307 E HA 0.176 4.526 4.350 -0.000 0.000 0.194 307 E C 2.094 178.662 176.600 -0.054 0.000 0.964 307 E CA 0.665 57.067 56.400 0.003 0.000 0.868 307 E CB 0.164 29.862 29.700 -0.004 0.000 0.828 307 E HN 0.350 nan 8.360 nan 0.000 0.481 308 L N -1.209 119.958 121.223 -0.094 0.000 2.609 308 L HA 0.306 4.646 4.340 -0.000 0.000 0.230 308 L C 1.277 178.076 176.870 -0.120 0.000 1.087 308 L CA 0.614 55.382 54.840 -0.121 0.000 0.874 308 L CB 0.576 42.561 42.059 -0.123 0.000 1.114 308 L HN 0.234 nan 8.230 nan 0.000 0.488 309 G N 0.218 108.911 108.800 -0.178 0.000 2.205 309 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.180 309 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.180 309 G C 0.423 175.068 174.900 -0.426 0.000 1.004 309 G CA -0.139 44.826 45.100 -0.225 0.000 0.670 309 G HN 0.288 nan 8.290 nan 0.000 0.496 310 A N 0.176 122.681 122.820 -0.525 0.000 3.063 310 A HA 0.865 5.184 4.320 -0.000 0.000 0.263 310 A C 0.736 177.558 177.584 -1.269 0.000 1.736 310 A CA 1.252 52.731 52.037 -0.929 0.000 1.408 310 A CB -0.734 17.977 19.000 -0.481 0.000 1.108 310 A HN 2.098 nan 8.150 nan 0.000 0.621 311 A N -0.064 122.007 122.820 -1.248 0.000 2.566 311 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 311 A C -0.096 177.273 177.584 -0.358 0.000 1.059 311 A CA 0.064 51.676 52.037 -0.709 0.000 0.691 311 A CB 1.011 19.633 19.000 -0.630 0.000 1.282 311 A HN 1.492 nan 8.150 nan 0.000 0.401 312 G N -0.275 108.557 108.800 0.053 0.000 2.766 312 G HA2 0.682 4.642 3.960 -0.000 0.000 0.288 312 G HA3 0.682 4.642 3.960 -0.000 0.000 0.288 312 G C -1.355 173.649 174.900 0.174 0.000 1.408 312 G CA -0.552 44.613 45.100 0.108 0.000 0.852 312 G HN 0.841 nan 8.290 nan 0.000 0.487 313 H N -1.197 117.969 119.070 0.160 0.000 2.569 313 H HA 0.572 5.128 4.556 -0.000 0.000 0.357 313 H C -0.587 174.807 175.328 0.110 0.000 1.153 313 H CA -0.722 55.416 56.048 0.150 0.000 1.193 313 H CB 2.610 32.438 29.762 0.110 0.000 1.602 313 H HN 0.193 nan 8.280 nan 0.000 0.523 314 I N 2.529 123.267 120.570 0.281 0.000 2.410 314 I HA 0.204 4.373 4.170 -0.000 0.000 0.286 314 I C -0.446 175.741 176.117 0.117 0.000 1.009 314 I CA -0.886 60.485 61.300 0.118 0.000 1.111 314 I CB 1.490 39.533 38.000 0.072 0.000 1.262 314 I HN 0.271 nan 8.210 nan 0.000 0.443 315 K N 5.878 126.304 120.400 0.043 0.000 2.262 315 K HA 0.512 4.832 4.320 -0.000 0.000 0.282 315 K C -1.073 175.509 176.600 -0.029 0.000 1.066 315 K CA -0.391 55.921 56.287 0.041 0.000 0.901 315 K CB 1.635 34.159 32.500 0.040 0.000 1.089 315 K HN 0.369 nan 8.250 nan 0.000 0.476 316 V N 4.864 124.780 119.914 0.004 0.000 2.444 316 V HA 0.242 4.362 4.120 -0.000 0.000 0.294 316 V C -0.022 176.092 176.094 0.033 0.000 1.022 316 V CA -0.960 61.291 62.300 -0.082 0.000 0.850 316 V CB 1.781 33.484 31.823 -0.199 0.000 0.992 316 V HN 0.616 nan 8.190 nan 0.000 0.426 317 E N 2.615 122.823 120.200 0.014 0.000 2.283 317 E HA 0.822 5.171 4.350 -0.000 0.000 0.267 317 E C 0.472 177.116 176.600 0.073 0.000 1.045 317 E CA 0.082 56.513 56.400 0.052 0.000 0.884 317 E CB 2.058 31.781 29.700 0.038 0.000 1.106 317 E HN 1.029 nan 8.360 nan 0.000 0.408 318 G N -0.267 108.588 108.800 0.091 0.000 2.334 318 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.315 318 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.315 318 G C -1.231 173.747 174.900 0.130 0.000 1.284 318 G CA -0.526 44.633 45.100 0.097 0.000 0.985 318 G HN 0.369 nan 8.290 nan 0.000 0.504 319 K N 0.283 120.755 120.400 0.119 0.000 2.227 319 K HA 0.462 4.781 4.320 -0.000 0.000 0.280 319 K C 0.135 176.842 176.600 0.178 0.000 1.041 319 K CA -0.458 55.913 56.287 0.141 0.000 0.905 319 K CB 0.745 33.302 32.500 0.094 0.000 1.068 319 K HN 0.858 nan 8.250 nan 0.000 0.470 320 W N 4.941 126.273 121.300 0.055 0.000 2.251 320 W HA 0.134 4.794 4.660 -0.000 0.000 0.327 320 W C -0.055 176.497 176.519 0.055 0.000 1.361 320 W CA 0.083 57.463 57.345 0.059 0.000 1.234 320 W CB 0.462 29.949 29.460 0.045 0.000 1.212 320 W HN 0.654 nan 8.180 nan 0.000 0.557 321 N N 4.697 122.987 118.700 -0.684 0.000 2.546 321 N HA 0.012 4.752 4.740 -0.000 0.000 0.238 321 N C 0.310 175.530 175.510 -0.482 0.000 0.984 321 N CA -0.038 52.752 53.050 -0.433 0.000 0.935 321 N CB 0.638 38.925 38.487 -0.333 0.000 1.122 321 N HN 0.340 nan 8.380 nan 0.000 0.510 322 D N 1.694 122.036 120.400 -0.095 0.000 2.310 322 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 322 D C 1.021 177.341 176.300 0.033 0.000 0.965 322 D CA 0.773 54.831 54.000 0.097 0.000 0.879 322 D CB 0.320 41.228 40.800 0.180 0.000 0.921 322 D HN 0.670 nan 8.370 nan 0.000 0.510 323 D N -0.450 119.935 120.400 -0.025 0.000 2.123 323 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 323 D C 2.114 178.394 176.300 -0.032 0.000 0.976 323 D CA 0.698 54.688 54.000 -0.017 0.000 0.831 323 D CB 0.044 40.830 40.800 -0.023 0.000 0.974 323 D HN 0.118 nan 8.370 nan 0.000 0.469 324 L N -0.925 120.244 121.223 -0.090 0.000 2.109 324 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 324 L C 1.098 177.943 176.870 -0.042 0.000 1.086 324 L CA 0.489 55.279 54.840 -0.084 0.000 0.760 324 L CB -0.112 41.862 42.059 -0.141 0.000 0.910 324 L HN 0.213 nan 8.230 nan 0.000 0.437 325 M N -0.614 118.960 119.600 -0.043 0.000 2.365 325 M HA 0.334 4.814 4.480 -0.000 0.000 0.288 325 M C -1.735 174.750 176.300 0.308 0.000 1.152 325 M CA -0.528 54.850 55.300 0.131 0.000 0.948 325 M CB 2.167 34.887 32.600 0.199 0.000 1.729 325 M HN -0.225 nan 8.290 nan 0.000 0.487 326 K N 2.993 123.547 120.400 0.258 0.000 2.501 326 K HA 0.313 4.633 4.320 -0.000 0.000 0.252 326 K C -1.546 175.149 176.600 0.159 0.000 0.934 326 K CA -0.530 55.910 56.287 0.256 0.000 0.797 326 K CB 2.529 35.135 32.500 0.177 0.000 1.270 326 K HN 0.855 nan 8.250 nan 0.000 0.431 327 Q N 5.618 125.486 119.800 0.113 0.000 2.324 327 Q HA 0.092 4.432 4.340 -0.000 0.000 0.257 327 Q C 0.703 176.728 176.000 0.042 0.000 1.080 327 Q CA -0.259 55.573 55.803 0.049 0.000 0.907 327 Q CB 0.537 29.271 28.738 -0.005 0.000 1.274 327 Q HN 0.610 nan 8.270 nan 0.000 0.434 328 I N 2.400 122.995 120.570 0.042 0.000 2.333 328 I HA -0.047 4.123 4.170 -0.000 0.000 0.246 328 I C 0.434 176.563 176.117 0.020 0.000 1.106 328 I CA 1.331 62.651 61.300 0.034 0.000 1.411 328 I CB -0.268 37.752 38.000 0.034 0.000 1.082 328 I HN 0.489 nan 8.210 nan 0.000 0.420 329 K N 1.227 121.636 120.400 0.015 0.000 2.541 329 K HA 0.543 4.863 4.320 -0.000 0.000 0.250 329 K C -0.681 175.919 176.600 0.000 0.000 0.950 329 K CA -0.390 55.901 56.287 0.006 0.000 0.805 329 K CB 2.743 35.247 32.500 0.007 0.000 1.166 329 K HN -0.034 nan 8.250 nan 0.000 0.430 330 A N 3.903 126.718 122.820 -0.007 0.000 2.425 330 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 330 A C -1.993 175.583 177.584 -0.013 0.000 1.077 330 A CA -0.802 51.226 52.037 -0.016 0.000 0.781 330 A CB -0.646 18.340 19.000 -0.023 0.000 1.020 330 A HN 0.385 nan 8.150 nan 0.000 0.494 331 P HA 0.309 nan 4.420 nan 0.000 0.260 331 P C -0.353 176.939 177.300 -0.013 0.000 1.172 331 P CA 1.138 64.229 63.100 -0.014 0.000 0.760 331 P CB 0.397 32.086 31.700 -0.019 0.000 0.773 332 A N 4.330 127.144 122.820 -0.010 0.000 2.610 332 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 332 A C -2.709 174.871 177.584 -0.007 0.000 1.086 332 A CA -1.230 50.802 52.037 -0.009 0.000 0.677 332 A CB -0.215 18.781 19.000 -0.007 0.000 1.278 332 A HN 0.344 nan 8.150 nan 0.000 0.414 333 P HA 0.342 nan 4.420 nan 0.000 0.267 333 P C -0.583 176.714 177.300 -0.005 0.000 1.200 333 P CA 0.100 63.196 63.100 -0.006 0.000 0.772 333 P CB 0.115 31.811 31.700 -0.006 0.000 0.855 334 I N 4.074 124.641 120.570 -0.005 0.000 2.598 334 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 334 I C -1.557 174.558 176.117 -0.003 0.000 1.140 334 I CA -1.533 59.765 61.300 -0.003 0.000 1.420 334 I CB -0.298 37.700 38.000 -0.004 0.000 1.387 334 I HN 0.280 nan 8.210 nan 0.000 0.553 335 P HA 0.054 nan 4.420 nan 0.000 0.263 335 P C -0.370 176.929 177.300 -0.002 0.000 1.195 335 P CA -0.226 62.873 63.100 -0.001 0.000 0.762 335 P CB 0.319 32.019 31.700 -0.001 0.000 0.799 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.340 4.340 -0.000 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