REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jl0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHSV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYHCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.208 176.300 -0.153 0.000 2.045 2 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 2 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 3 A N 1.108 123.725 122.820 -0.338 0.000 1.969 3 A HA -0.129 4.193 4.320 0.002 0.000 0.218 3 A C 1.409 178.805 177.584 -0.313 0.000 1.169 3 A CA 1.823 53.462 52.037 -0.663 0.000 0.635 3 A CB -0.452 17.865 19.000 -1.139 0.000 0.810 3 A HN 0.583 nan 8.150 nan 0.000 0.445 4 D N -0.051 120.243 120.400 -0.177 0.000 2.219 4 D HA -0.093 4.548 4.640 0.002 0.000 0.205 4 D C 1.660 177.929 176.300 -0.052 0.000 0.970 4 D CA 1.093 55.046 54.000 -0.079 0.000 0.851 4 D CB -0.178 40.585 40.800 -0.062 0.000 0.943 4 D HN 0.524 nan 8.370 nan 0.000 0.488 5 K N -0.109 120.253 120.400 -0.063 0.000 2.366 5 K HA 0.088 4.410 4.320 0.002 0.000 0.198 5 K C 0.919 177.505 176.600 -0.024 0.000 1.044 5 K CA 0.067 56.330 56.287 -0.040 0.000 0.973 5 K CB 0.432 32.912 32.500 -0.034 0.000 0.767 5 K HN 0.099 nan 8.250 nan 0.000 0.475 6 L N 2.149 123.356 121.223 -0.027 0.000 2.453 6 L HA 0.176 4.518 4.340 0.002 0.000 0.261 6 L C -2.117 174.804 176.870 0.085 0.000 1.179 6 L CA -2.284 52.556 54.840 0.000 0.000 0.813 6 L CB 0.121 42.150 42.059 -0.050 0.000 1.110 6 L HN -0.127 nan 8.230 nan 0.000 0.466 7 P HA 0.091 nan 4.420 nan 0.000 0.269 7 P C -1.110 176.297 177.300 0.179 0.000 1.209 7 P CA 0.091 63.247 63.100 0.093 0.000 0.776 7 P CB 0.353 32.071 31.700 0.031 0.000 0.876 8 H N -0.542 118.488 119.070 -0.068 0.000 2.529 8 H HA 0.503 5.060 4.556 0.002 0.000 0.348 8 H C -0.178 175.099 175.328 -0.085 0.000 1.152 8 H CA -0.572 55.428 56.048 -0.081 0.000 1.202 8 H CB 2.032 31.743 29.762 -0.086 0.000 1.562 8 H HN 0.298 nan 8.280 nan 0.000 0.515 9 T N 1.651 116.191 114.554 -0.023 0.000 2.906 9 T HA 0.346 4.697 4.350 0.002 0.000 0.295 9 T C -1.108 173.501 174.700 -0.152 0.000 1.061 9 T CA -0.922 61.134 62.100 -0.074 0.000 1.000 9 T CB 1.145 69.962 68.868 -0.084 0.000 1.103 9 T HN 0.522 nan 8.240 nan 0.000 0.486 10 K N 2.487 122.794 120.400 -0.156 0.000 2.323 10 K HA 0.680 5.001 4.320 0.002 0.000 0.259 10 K C -1.243 175.200 176.600 -0.262 0.000 0.947 10 K CA -0.835 55.321 56.287 -0.218 0.000 0.819 10 K CB 2.266 34.688 32.500 -0.131 0.000 1.109 10 K HN 0.323 nan 8.250 nan 0.000 0.429 11 V N 2.214 121.870 119.914 -0.430 0.000 2.483 11 V HA 0.263 4.385 4.120 0.002 0.000 0.295 11 V C -0.108 175.832 176.094 -0.256 0.000 1.035 11 V CA -0.682 61.366 62.300 -0.420 0.000 0.896 11 V CB 1.892 33.274 31.823 -0.735 0.000 0.986 11 V HN 0.746 nan 8.190 nan 0.000 0.447 12 T N 6.428 120.891 114.554 -0.152 0.000 2.744 12 T HA 0.541 4.892 4.350 0.002 0.000 0.291 12 T C -0.043 174.662 174.700 0.008 0.000 0.957 12 T CA -0.165 61.909 62.100 -0.043 0.000 1.002 12 T CB 0.391 69.254 68.868 -0.009 0.000 0.919 12 T HN 0.328 nan 8.240 nan 0.000 0.468 13 L N 3.685 124.957 121.223 0.081 0.000 2.436 13 L HA 0.624 4.966 4.340 0.002 0.000 0.265 13 L C 0.473 177.439 176.870 0.159 0.000 1.168 13 L CA -0.652 54.288 54.840 0.167 0.000 0.815 13 L CB 0.692 42.864 42.059 0.188 0.000 1.109 13 L HN 0.418 nan 8.230 nan 0.000 0.462 14 V N -0.609 119.423 119.914 0.197 0.000 2.960 14 V HA 0.860 4.982 4.120 0.002 0.000 0.315 14 V C -0.022 176.154 176.094 0.137 0.000 1.087 14 V CA -1.016 61.376 62.300 0.152 0.000 0.982 14 V CB 1.638 33.555 31.823 0.157 0.000 1.039 14 V HN 0.822 nan 8.190 nan 0.000 0.437 15 A N 3.135 126.021 122.820 0.110 0.000 2.440 15 A HA 0.720 5.041 4.320 0.002 0.000 0.251 15 A C -2.259 175.386 177.584 0.101 0.000 1.089 15 A CA -1.234 50.861 52.037 0.097 0.000 0.779 15 A CB -0.585 18.460 19.000 0.076 0.000 1.022 15 A HN 0.840 nan 8.150 nan 0.000 0.492 16 P HA 0.088 nan 4.420 nan 0.000 0.268 16 P C -1.887 175.468 177.300 0.090 0.000 1.208 16 P CA -0.724 62.432 63.100 0.093 0.000 0.777 16 P CB 0.155 31.901 31.700 0.077 0.000 0.875 17 P HA 0.017 nan 4.420 nan 0.000 0.255 17 P C -0.147 177.298 177.300 0.243 0.000 1.248 17 P CA 0.538 63.726 63.100 0.146 0.000 0.807 17 P CB 0.440 32.203 31.700 0.105 0.000 1.150 18 Q N 0.219 120.137 119.800 0.197 0.000 2.382 18 Q HA 0.327 4.669 4.340 0.002 0.000 0.229 18 Q C 0.045 176.107 176.000 0.104 0.000 1.006 18 Q CA -0.318 55.575 55.803 0.150 0.000 0.916 18 Q CB 0.899 29.714 28.738 0.128 0.000 1.235 18 Q HN -0.080 nan 8.270 nan 0.000 0.512 19 V N 1.117 121.072 119.914 0.068 0.000 2.656 19 V HA 0.177 4.299 4.120 0.002 0.000 0.307 19 V C 0.111 176.260 176.094 0.091 0.000 1.051 19 V CA -0.999 61.328 62.300 0.044 0.000 0.893 19 V CB 1.597 33.412 31.823 -0.013 0.000 0.999 19 V HN 0.872 nan 8.190 nan 0.000 0.426 20 H N 2.962 122.135 119.070 0.173 0.000 2.929 20 H HA 0.179 4.737 4.556 0.002 0.000 0.358 20 H C -2.612 172.880 175.328 0.274 0.000 1.111 20 H CA -1.589 54.571 56.048 0.186 0.000 1.409 20 H CB 0.184 30.055 29.762 0.181 0.000 1.373 20 H HN 0.319 nan 8.280 nan 0.000 0.610 21 P HA 0.045 nan 4.420 nan 0.000 0.266 21 P C -0.317 177.197 177.300 0.357 0.000 1.195 21 P CA 0.724 63.960 63.100 0.226 0.000 0.768 21 P CB 0.351 32.136 31.700 0.142 0.000 0.838 22 H N -0.447 118.701 119.070 0.130 0.000 3.003 22 H HA 0.415 4.972 4.556 0.003 0.000 0.327 22 H C -1.218 174.171 175.328 0.102 0.000 1.353 22 H CA -0.889 55.252 56.048 0.155 0.000 1.142 22 H CB 0.964 30.806 29.762 0.133 0.000 1.864 22 H HN 0.320 nan 8.280 nan 0.000 0.529 23 E N 0.912 121.232 120.200 0.199 0.000 2.277 23 E HA 0.154 4.505 4.350 0.002 0.000 0.274 23 E C 0.179 176.939 176.600 0.268 0.000 1.022 23 E CA -0.459 56.008 56.400 0.112 0.000 0.853 23 E CB 2.411 32.164 29.700 0.089 0.000 1.086 23 E HN 0.521 nan 8.360 nan 0.000 0.397 24 Q N 0.903 120.749 119.800 0.076 0.000 1.956 24 Q HA 0.215 4.557 4.340 0.002 0.000 0.555 24 Q C 0.177 176.277 176.000 0.166 0.000 0.966 24 Q CA -0.121 55.739 55.803 0.094 0.000 0.791 24 Q CB -0.166 28.481 28.738 -0.151 0.000 2.750 24 Q HN 0.612 nan 8.270 nan 0.000 0.344 25 A N 0.882 123.718 122.820 0.027 0.000 2.540 25 A HA 0.217 4.538 4.320 0.002 0.000 0.239 25 A C -0.059 177.509 177.584 -0.027 0.000 1.061 25 A CA 0.711 52.754 52.037 0.009 0.000 0.758 25 A CB 0.127 19.108 19.000 -0.032 0.000 0.991 25 A HN 0.304 nan 8.150 nan 0.000 0.502 26 T N 0.929 115.434 114.554 -0.081 0.000 2.912 26 T HA 0.434 4.786 4.350 0.002 0.000 0.299 26 T C 0.600 175.230 174.700 -0.118 0.000 1.052 26 T CA -0.691 61.319 62.100 -0.151 0.000 0.996 26 T CB 1.050 69.697 68.868 -0.369 0.000 1.070 26 T HN 0.634 nan 8.240 nan 0.000 0.465 27 K N 1.531 121.874 120.400 -0.095 0.000 2.400 27 K HA 0.185 4.506 4.320 0.002 0.000 0.194 27 K C 0.946 177.502 176.600 -0.075 0.000 1.033 27 K CA -0.106 56.139 56.287 -0.071 0.000 1.021 27 K CB 0.240 32.707 32.500 -0.055 0.000 0.808 27 K HN 0.396 nan 8.250 nan 0.000 0.505 28 S N 0.721 116.360 115.700 -0.102 0.000 2.560 28 S HA 0.173 4.644 4.470 0.002 0.000 0.284 28 S C 0.449 175.000 174.600 -0.082 0.000 1.327 28 S CA -0.470 57.674 58.200 -0.093 0.000 1.055 28 S CB 0.573 63.701 63.200 -0.120 0.000 0.868 28 S HN 0.362 nan 8.310 nan 0.000 0.506 29 G N 3.469 112.240 108.800 -0.048 0.000 2.535 29 G HA2 0.527 4.489 3.960 0.002 0.000 0.303 29 G HA3 0.527 4.489 3.960 0.002 0.000 0.303 29 G C -2.844 172.048 174.900 -0.014 0.000 1.237 29 G CA -1.468 43.616 45.100 -0.026 0.000 0.986 29 G HN 0.524 nan 8.290 nan 0.000 0.494 30 P HA 0.169 nan 4.420 nan 0.000 0.265 30 P C -0.478 176.850 177.300 0.046 0.000 1.193 30 P CA 0.430 63.558 63.100 0.047 0.000 0.765 30 P CB 0.557 32.312 31.700 0.091 0.000 0.823 31 K N 1.080 121.507 120.400 0.044 0.000 2.395 31 K HA 0.486 4.808 4.320 0.002 0.000 0.247 31 K C -1.031 175.561 176.600 -0.014 0.000 0.973 31 K CA -1.173 55.116 56.287 0.003 0.000 0.828 31 K CB 2.010 34.498 32.500 -0.021 0.000 1.272 31 K HN 0.029 nan 8.250 nan 0.000 0.439 32 V N 2.614 122.424 119.914 -0.173 0.000 2.389 32 V HA 0.099 4.221 4.120 0.002 0.000 0.264 32 V C -0.269 175.627 176.094 -0.330 0.000 1.049 32 V CA -0.551 61.535 62.300 -0.355 0.000 0.932 32 V CB 0.935 32.214 31.823 -0.907 0.000 1.011 32 V HN 0.395 nan 8.190 nan 0.000 0.475 33 V N 5.617 125.393 119.914 -0.230 0.000 2.350 33 V HA 0.334 4.455 4.120 0.002 0.000 0.276 33 V C 0.241 176.103 176.094 -0.387 0.000 1.028 33 V CA -0.667 61.462 62.300 -0.286 0.000 0.860 33 V CB 1.195 32.903 31.823 -0.192 0.000 0.990 33 V HN 0.868 nan 8.190 nan 0.000 0.453 34 E N 4.316 124.254 120.200 -0.436 0.000 2.227 34 E HA 0.600 4.952 4.350 0.002 0.000 0.282 34 E C -1.304 174.965 176.600 -0.552 0.000 1.015 34 E CA -0.189 56.014 56.400 -0.328 0.000 0.823 34 E CB 1.490 31.093 29.700 -0.162 0.000 1.081 34 E HN 0.537 nan 8.360 nan 0.000 0.396 35 F N 0.360 120.259 119.950 -0.086 0.000 2.593 35 F HA 0.454 4.983 4.527 0.002 0.000 0.320 35 F C 0.129 175.908 175.800 -0.034 0.000 1.060 35 F CA -0.686 57.272 58.000 -0.069 0.000 0.940 35 F CB 2.403 41.357 39.000 -0.076 0.000 1.268 35 F HN 0.176 nan 8.300 nan 0.000 0.475 36 T N 2.705 117.365 114.554 0.177 0.000 2.893 36 T HA 0.690 5.041 4.350 0.002 0.000 0.293 36 T C -0.699 174.073 174.700 0.119 0.000 1.027 36 T CA -0.727 61.445 62.100 0.121 0.000 0.988 36 T CB 1.617 70.531 68.868 0.075 0.000 1.043 36 T HN 0.402 nan 8.240 nan 0.000 0.461 37 M N 1.813 121.479 119.600 0.111 0.000 2.501 37 M HA 0.477 4.959 4.480 0.002 0.000 0.293 37 M C -0.919 175.460 176.300 0.133 0.000 1.192 37 M CA -0.731 54.644 55.300 0.125 0.000 0.886 37 M CB 2.848 35.526 32.600 0.130 0.000 1.710 37 M HN 0.481 nan 8.290 nan 0.000 0.457 38 T N 2.875 117.498 114.554 0.115 0.000 2.809 38 T HA 0.574 4.925 4.350 0.002 0.000 0.284 38 T C -0.202 174.519 174.700 0.035 0.000 0.992 38 T CA -0.522 61.620 62.100 0.071 0.000 0.957 38 T CB 0.831 69.728 68.868 0.048 0.000 0.942 38 T HN 0.423 nan 8.240 nan 0.000 0.439 39 I N 2.930 123.480 120.570 -0.035 0.000 2.556 39 I HA 0.192 4.363 4.170 0.002 0.000 0.284 39 I C 0.776 176.791 176.117 -0.170 0.000 1.114 39 I CA 0.146 61.321 61.300 -0.209 0.000 1.418 39 I CB 0.519 38.269 38.000 -0.416 0.000 1.394 39 I HN 0.574 nan 8.210 nan 0.000 0.552 40 E N 6.361 126.446 120.200 -0.192 0.000 2.216 40 E HA 0.310 4.661 4.350 0.002 0.000 0.260 40 E C -1.151 175.342 176.600 -0.179 0.000 0.880 40 E CA -0.669 55.648 56.400 -0.140 0.000 0.765 40 E CB 1.090 30.739 29.700 -0.084 0.000 1.174 40 E HN 0.516 nan 8.360 nan 0.000 0.417 41 E N 3.969 124.083 120.200 -0.143 0.000 2.283 41 E HA 0.296 4.648 4.350 0.002 0.000 0.278 41 E C -0.784 175.762 176.600 -0.090 0.000 1.027 41 E CA -0.234 56.086 56.400 -0.133 0.000 0.843 41 E CB 1.152 30.800 29.700 -0.087 0.000 1.062 41 E HN 0.395 nan 8.360 nan 0.000 0.401 42 K N 1.253 121.596 120.400 -0.095 0.000 2.610 42 K HA 0.327 4.649 4.320 0.002 0.000 0.278 42 K C -1.268 175.295 176.600 -0.061 0.000 0.964 42 K CA -1.089 55.160 56.287 -0.064 0.000 0.859 42 K CB 1.285 33.748 32.500 -0.062 0.000 1.434 42 K HN 0.147 nan 8.250 nan 0.000 0.410 43 K N 2.544 122.924 120.400 -0.033 0.000 2.322 43 K HA 0.284 4.605 4.320 0.002 0.000 0.283 43 K C -0.886 175.687 176.600 -0.044 0.000 1.042 43 K CA -0.081 56.191 56.287 -0.024 0.000 0.958 43 K CB 0.593 33.095 32.500 0.003 0.000 0.984 43 K HN 0.607 nan 8.250 nan 0.000 0.473 44 M N 3.351 122.915 119.600 -0.061 0.000 2.464 44 M HA 0.256 4.737 4.480 0.002 0.000 0.308 44 M C -0.933 175.316 176.300 -0.084 0.000 1.127 44 M CA -1.190 54.064 55.300 -0.077 0.000 0.913 44 M CB 2.299 34.834 32.600 -0.107 0.000 1.689 44 M HN 0.158 nan 8.290 nan 0.000 0.445 45 V N 3.973 123.841 119.914 -0.076 0.000 2.461 45 V HA 0.206 4.327 4.120 0.002 0.000 0.275 45 V C 0.871 176.900 176.094 -0.109 0.000 1.047 45 V CA -0.095 62.156 62.300 -0.082 0.000 0.955 45 V CB 0.713 32.504 31.823 -0.054 0.000 0.988 45 V HN 0.913 nan 8.190 nan 0.000 0.471 46 I N 0.204 120.678 120.570 -0.159 0.000 4.082 46 I HA 0.443 4.614 4.170 0.002 0.000 0.337 46 I C 0.200 176.220 176.117 -0.161 0.000 1.352 46 I CA -0.129 61.052 61.300 -0.198 0.000 1.097 46 I CB 0.571 38.380 38.000 -0.319 0.000 1.048 46 I HN 0.666 nan 8.210 nan 0.000 0.393 47 D N -0.859 119.476 120.400 -0.108 0.000 2.752 47 D HA 0.185 4.826 4.640 0.002 0.000 0.313 47 D C -0.159 176.138 176.300 -0.005 0.000 1.225 47 D CA -0.518 53.468 54.000 -0.023 0.000 0.976 47 D CB 0.469 41.310 40.800 0.069 0.000 1.443 47 D HN -0.175 nan 8.370 nan 0.000 0.515 48 D N -1.095 119.315 120.400 0.017 0.000 2.355 48 D HA -0.016 4.625 4.640 0.002 0.000 0.218 48 D C 0.950 177.264 176.300 0.023 0.000 1.004 48 D CA 0.623 54.631 54.000 0.014 0.000 0.880 48 D CB 0.274 41.082 40.800 0.014 0.000 0.911 48 D HN 0.584 nan 8.370 nan 0.000 0.528 49 K N -0.537 119.887 120.400 0.041 0.000 2.397 49 K HA 0.339 4.660 4.320 0.002 0.000 0.202 49 K C 1.042 177.667 176.600 0.042 0.000 1.022 49 K CA 0.227 56.542 56.287 0.048 0.000 1.141 49 K CB 0.488 33.033 32.500 0.076 0.000 0.857 49 K HN -0.073 nan 8.250 nan 0.000 0.514 50 G N 1.084 109.895 108.800 0.018 0.000 2.143 50 G HA2 -0.259 3.703 3.960 0.002 0.000 0.249 50 G HA3 -0.259 3.703 3.960 0.002 0.000 0.249 50 G C 0.030 174.927 174.900 -0.005 0.000 0.981 50 G CA 0.305 45.407 45.100 0.002 0.000 0.665 50 G HN 0.395 nan 8.290 nan 0.000 0.528 51 T N 1.801 116.350 114.554 -0.009 0.000 2.934 51 T HA 0.452 4.803 4.350 0.002 0.000 0.306 51 T C 0.981 175.612 174.700 -0.115 0.000 1.042 51 T CA 0.982 63.050 62.100 -0.054 0.000 1.145 51 T CB 1.101 69.865 68.868 -0.174 0.000 0.982 51 T HN 1.034 nan 8.240 nan 0.000 0.544 52 T N 0.945 115.450 114.554 -0.083 0.000 2.925 52 T HA 0.674 5.026 4.350 0.002 0.000 0.285 52 T C -0.682 173.974 174.700 -0.074 0.000 1.021 52 T CA -1.107 60.948 62.100 -0.075 0.000 1.042 52 T CB 1.312 70.166 68.868 -0.023 0.000 1.037 52 T HN 0.355 nan 8.240 nan 0.000 0.481 53 L N 1.698 122.877 121.223 -0.074 0.000 2.341 53 L HA 0.452 4.793 4.340 0.002 0.000 0.278 53 L C -0.223 176.647 176.870 0.000 0.000 1.005 53 L CA -0.486 54.330 54.840 -0.039 0.000 0.818 53 L CB 1.898 43.893 42.059 -0.107 0.000 1.259 53 L HN 0.636 nan 8.230 nan 0.000 0.418 54 Q N 4.394 124.236 119.800 0.071 0.000 2.431 54 Q HA 0.398 4.740 4.340 0.002 0.000 0.234 54 Q C -0.328 175.647 176.000 -0.041 0.000 1.203 54 Q CA 0.059 55.893 55.803 0.053 0.000 0.902 54 Q CB 0.730 29.550 28.738 0.137 0.000 1.455 54 Q HN 0.760 nan 8.270 nan 0.000 0.515 55 A N 3.468 126.228 122.820 -0.100 0.000 2.269 55 A HA 0.830 5.152 4.320 0.002 0.000 0.319 55 A C -0.161 177.282 177.584 -0.236 0.000 1.110 55 A CA -0.498 51.434 52.037 -0.177 0.000 0.847 55 A CB 0.937 19.832 19.000 -0.175 0.000 1.161 55 A HN 0.685 nan 8.150 nan 0.000 0.497 56 M N 1.344 120.765 119.600 -0.299 0.000 2.326 56 M HA 0.468 4.949 4.480 0.002 0.000 0.292 56 M C -0.570 175.526 176.300 -0.339 0.000 1.081 56 M CA -0.352 54.737 55.300 -0.352 0.000 0.919 56 M CB 2.546 34.868 32.600 -0.463 0.000 1.634 56 M HN 0.872 nan 8.290 nan 0.000 0.451 57 T N -0.960 113.382 114.554 -0.353 0.000 2.896 57 T HA 0.735 5.086 4.350 0.002 0.000 0.297 57 T C -1.090 173.408 174.700 -0.338 0.000 1.108 57 T CA -0.689 61.244 62.100 -0.279 0.000 1.004 57 T CB 1.341 70.115 68.868 -0.158 0.000 1.159 57 T HN 0.312 nan 8.240 nan 0.000 0.499 58 F N 2.175 122.097 119.950 -0.047 0.000 2.411 58 F HA 0.460 4.988 4.527 0.002 0.000 0.355 58 F C 1.211 177.017 175.800 0.010 0.000 1.117 58 F CA -0.394 57.608 58.000 0.003 0.000 1.139 58 F CB 0.624 39.695 39.000 0.117 0.000 1.120 58 F HN 0.738 nan 8.300 nan 0.000 0.493 59 N N 2.136 120.937 118.700 0.169 0.000 2.741 59 N HA -0.212 4.530 4.740 0.002 0.000 0.251 59 N C 1.042 176.586 175.510 0.057 0.000 1.112 59 N CA 1.392 54.506 53.050 0.108 0.000 0.750 59 N CB -1.178 37.390 38.487 0.135 0.000 1.119 59 N HN 1.089 nan 8.380 nan 0.000 0.561 60 G N -2.416 106.393 108.800 0.014 0.000 2.179 60 G HA2 -0.267 3.694 3.960 0.002 0.000 0.260 60 G HA3 -0.267 3.694 3.960 0.002 0.000 0.260 60 G C 0.001 174.885 174.900 -0.026 0.000 0.977 60 G CA 0.955 46.043 45.100 -0.019 0.000 0.641 60 G HN 1.441 nan 8.290 nan 0.000 0.533 61 S N -0.783 114.914 115.700 -0.004 0.000 2.566 61 S HA 0.844 5.316 4.470 0.002 0.000 0.298 61 S C -0.404 174.156 174.600 -0.066 0.000 1.083 61 S CA -0.831 57.357 58.200 -0.021 0.000 0.978 61 S CB 2.214 65.432 63.200 0.030 0.000 1.073 61 S HN 0.339 nan 8.310 nan 0.000 0.491 62 M N 3.322 122.826 119.600 -0.160 0.000 2.167 62 M HA 0.440 4.921 4.480 0.002 0.000 0.333 62 M C -2.420 173.826 176.300 -0.090 0.000 1.030 62 M CA -2.097 53.006 55.300 -0.328 0.000 0.963 62 M CB 2.045 34.170 32.600 -0.791 0.000 1.589 62 M HN 0.544 nan 8.290 nan 0.000 0.431 63 P HA 0.190 nan 4.420 nan 0.000 0.277 63 P C 0.125 177.507 177.300 0.136 0.000 1.276 63 P CA -0.237 63.019 63.100 0.260 0.000 0.788 63 P CB 0.326 32.182 31.700 0.261 0.000 1.114 64 G N 0.228 109.139 108.800 0.186 0.000 2.699 64 G HA2 0.256 4.217 3.960 0.002 0.000 0.246 64 G HA3 0.256 4.217 3.960 0.002 0.000 0.246 64 G C -2.235 172.780 174.900 0.192 0.000 1.219 64 G CA -0.803 44.448 45.100 0.251 0.000 0.866 64 G HN 0.435 nan 8.290 nan 0.000 0.572 65 P HA 0.166 nan 4.420 nan 0.000 0.274 65 P C -0.154 177.260 177.300 0.191 0.000 1.237 65 P CA -0.115 63.087 63.100 0.171 0.000 0.793 65 P CB 0.738 32.535 31.700 0.163 0.000 0.977 66 T N 2.572 117.210 114.554 0.140 0.000 2.817 66 T HA 0.328 4.679 4.350 0.002 0.000 0.293 66 T C 0.084 174.849 174.700 0.108 0.000 0.964 66 T CA 0.020 62.184 62.100 0.107 0.000 1.085 66 T CB -0.147 68.734 68.868 0.023 0.000 0.921 66 T HN 0.129 nan 8.240 nan 0.000 0.502 67 L N 4.411 125.655 121.223 0.035 0.000 2.282 67 L HA 0.535 4.876 4.340 0.002 0.000 0.288 67 L C -0.314 176.559 176.870 0.006 0.000 1.033 67 L CA -0.390 54.385 54.840 -0.108 0.000 0.807 67 L CB 1.584 43.211 42.059 -0.721 0.000 1.209 67 L HN 0.374 nan 8.230 nan 0.000 0.423 68 V N 4.477 124.552 119.914 0.269 0.000 2.444 68 V HA 0.786 4.907 4.120 0.002 0.000 0.294 68 V C -0.075 176.148 176.094 0.214 0.000 1.022 68 V CA -0.662 61.652 62.300 0.022 0.000 0.850 68 V CB 1.823 33.365 31.823 -0.468 0.000 0.992 68 V HN 0.575 nan 8.190 nan 0.000 0.426 69 V N 1.860 121.811 119.914 0.062 0.000 3.105 69 V HA 0.753 4.875 4.120 0.002 0.000 0.311 69 V C -1.004 175.014 176.094 -0.125 0.000 1.287 69 V CA -0.906 61.451 62.300 0.095 0.000 1.066 69 V CB 2.293 34.181 31.823 0.108 0.000 1.105 69 V HN 0.806 nan 8.190 nan 0.000 0.462 70 H N -0.323 118.781 119.070 0.057 0.000 2.573 70 H HA 0.569 5.126 4.556 0.002 0.000 0.351 70 H C -0.288 175.048 175.328 0.012 0.000 1.163 70 H CA -0.249 55.825 56.048 0.044 0.000 1.205 70 H CB 1.378 31.162 29.762 0.036 0.000 1.605 70 H HN 0.933 nan 8.280 nan 0.000 0.525 71 E N 0.936 121.212 120.200 0.126 0.000 2.480 71 E HA 0.134 4.486 4.350 0.002 0.000 0.258 71 E C 0.588 177.202 176.600 0.024 0.000 0.984 71 E CA 1.017 57.452 56.400 0.058 0.000 0.930 71 E CB -0.034 29.710 29.700 0.074 0.000 0.936 71 E HN 0.930 nan 8.360 nan 0.000 0.466 72 G N 4.132 112.895 108.800 -0.061 0.000 2.232 72 G HA2 -0.217 3.744 3.960 0.002 0.000 0.226 72 G HA3 -0.217 3.744 3.960 0.002 0.000 0.226 72 G C -0.030 174.771 174.900 -0.164 0.000 0.996 72 G CA 0.092 45.129 45.100 -0.105 0.000 0.626 72 G HN 0.645 nan 8.290 nan 0.000 0.509 73 D N -0.000 120.337 120.400 -0.105 0.000 2.361 73 D HA 0.501 5.142 4.640 0.002 0.000 0.239 73 D C 0.000 176.120 176.300 -0.300 0.000 1.200 73 D CA 0.412 54.368 54.000 -0.073 0.000 0.915 73 D CB 0.258 41.057 40.800 -0.002 0.000 1.170 73 D HN 0.232 nan 8.370 nan 0.000 0.444 74 Y N -0.554 119.625 120.300 -0.201 0.000 2.352 74 Y HA 0.352 4.904 4.550 0.002 0.000 0.339 74 Y C 0.225 175.885 175.900 -0.400 0.000 0.992 74 Y CA -0.945 56.966 58.100 -0.315 0.000 1.100 74 Y CB 1.323 39.626 38.460 -0.262 0.000 1.192 74 Y HN -0.067 nan 8.280 nan 0.000 0.458 75 V N 3.813 123.370 119.914 -0.596 0.000 2.465 75 V HA 0.285 4.407 4.120 0.002 0.000 0.279 75 V C -0.363 175.444 176.094 -0.478 0.000 1.045 75 V CA -0.626 61.315 62.300 -0.598 0.000 0.938 75 V CB 1.326 32.438 31.823 -1.186 0.000 0.986 75 V HN 0.759 nan 8.190 nan 0.000 0.467 76 Q N 4.274 123.957 119.800 -0.195 0.000 2.394 76 Q HA 0.554 4.895 4.340 0.002 0.000 0.261 76 Q C -1.520 174.484 176.000 0.007 0.000 1.023 76 Q CA -0.621 55.114 55.803 -0.112 0.000 0.720 76 Q CB 1.623 30.287 28.738 -0.123 0.000 1.241 76 Q HN 0.706 nan 8.270 nan 0.000 0.483 77 L N 3.343 124.586 121.223 0.033 0.000 2.296 77 L HA 0.550 4.891 4.340 0.002 0.000 0.286 77 L C -0.872 176.060 176.870 0.103 0.000 1.023 77 L CA 0.161 55.067 54.840 0.111 0.000 0.812 77 L CB 1.990 44.135 42.059 0.144 0.000 1.223 77 L HN 0.512 nan 8.230 nan 0.000 0.421 78 T N 6.432 121.044 114.554 0.098 0.000 2.727 78 T HA 0.396 4.747 4.350 0.002 0.000 0.298 78 T C -0.467 174.295 174.700 0.104 0.000 0.942 78 T CA -0.066 62.087 62.100 0.087 0.000 0.997 78 T CB 0.383 69.290 68.868 0.065 0.000 0.917 78 T HN 0.431 nan 8.240 nan 0.000 0.487 79 L N 6.132 127.423 121.223 0.114 0.000 2.272 79 L HA 0.595 4.937 4.340 0.002 0.000 0.289 79 L C -0.808 176.128 176.870 0.109 0.000 1.032 79 L CA -0.358 54.562 54.840 0.132 0.000 0.810 79 L CB 1.003 43.162 42.059 0.167 0.000 1.205 79 L HN 0.384 nan 8.230 nan 0.000 0.422 80 V N 4.710 124.684 119.914 0.099 0.000 2.448 80 V HA 0.473 4.594 4.120 0.002 0.000 0.295 80 V C -0.371 175.763 176.094 0.066 0.000 1.025 80 V CA -0.698 61.647 62.300 0.075 0.000 0.859 80 V CB 1.523 33.383 31.823 0.061 0.000 0.988 80 V HN 0.763 nan 8.190 nan 0.000 0.431 81 N N 6.197 124.939 118.700 0.070 0.000 2.706 81 N HA 0.434 5.176 4.740 0.002 0.000 0.240 81 N C -2.888 172.659 175.510 0.061 0.000 1.039 81 N CA -2.075 51.021 53.050 0.078 0.000 0.888 81 N CB 1.687 40.254 38.487 0.134 0.000 1.128 81 N HN 0.282 nan 8.380 nan 0.000 0.512 82 P HA 0.054 nan 4.420 nan 0.000 0.267 82 P C 0.288 177.609 177.300 0.035 0.000 1.200 82 P CA -0.039 63.080 63.100 0.032 0.000 0.772 82 P CB 0.690 32.401 31.700 0.019 0.000 0.855 83 A N 2.456 125.294 122.820 0.029 0.000 2.076 83 A HA -0.167 4.154 4.320 0.002 0.000 0.220 83 A C 1.802 179.400 177.584 0.024 0.000 1.160 83 A CA 2.207 54.260 52.037 0.026 0.000 0.653 83 A CB -1.715 17.297 19.000 0.021 0.000 0.801 83 A HN 0.643 nan 8.150 nan 0.000 0.455 84 T N -2.047 112.519 114.554 0.021 0.000 3.072 84 T HA -0.006 4.345 4.350 0.002 0.000 0.266 84 T C 0.694 175.406 174.700 0.019 0.000 1.127 84 T CA 0.306 62.416 62.100 0.017 0.000 1.107 84 T CB -0.430 68.444 68.868 0.010 0.000 0.910 84 T HN 0.308 nan 8.240 nan 0.000 0.513 85 N N 1.072 119.790 118.700 0.030 0.000 2.513 85 N HA 0.561 5.302 4.740 0.002 0.000 0.274 85 N C 1.059 176.597 175.510 0.047 0.000 1.189 85 N CA 0.239 53.317 53.050 0.047 0.000 0.975 85 N CB 1.384 39.926 38.487 0.091 0.000 1.157 85 N HN 0.292 nan 8.380 nan 0.000 0.465 86 A N 1.159 124.006 122.820 0.045 0.000 2.044 86 A HA 0.168 4.489 4.320 0.002 0.000 0.213 86 A C 0.500 178.091 177.584 0.011 0.000 1.169 86 A CA 0.786 52.841 52.037 0.030 0.000 0.724 86 A CB 0.137 19.157 19.000 0.034 0.000 0.840 86 A HN 0.493 nan 8.150 nan 0.000 0.463 87 M N 0.376 119.969 119.600 -0.011 0.000 2.578 87 M HA 0.405 4.886 4.480 0.002 0.000 0.321 87 M C -2.837 173.281 176.300 -0.303 0.000 1.182 87 M CA -2.981 52.238 55.300 -0.135 0.000 0.965 87 M CB 1.005 33.494 32.600 -0.186 0.000 1.694 87 M HN -0.089 nan 8.290 nan 0.000 0.461 88 P HA 0.246 nan 4.420 nan 0.000 0.274 88 P C -0.999 175.960 177.300 -0.568 0.000 1.237 88 P CA 0.260 63.200 63.100 -0.267 0.000 0.793 88 P CB 0.839 32.450 31.700 -0.148 0.000 0.977 89 H N -1.093 117.983 119.070 0.010 0.000 2.977 89 H HA 0.572 5.130 4.556 0.002 0.000 0.350 89 H C -0.020 175.320 175.328 0.021 0.000 1.238 89 H CA -0.468 55.583 56.048 0.004 0.000 1.124 89 H CB 2.044 31.805 29.762 -0.001 0.000 1.866 89 H HN 0.596 nan 8.280 nan 0.000 0.550 90 S N -0.404 115.410 115.700 0.191 0.000 2.727 90 S HA 0.585 5.057 4.470 0.002 0.000 0.278 90 S C -1.409 173.319 174.600 0.214 0.000 1.186 90 S CA -0.770 57.523 58.200 0.155 0.000 0.836 90 S CB 1.981 65.232 63.200 0.084 0.000 1.186 90 S HN 0.426 nan 8.310 nan 0.000 0.499 91 V N 1.059 121.061 119.914 0.145 0.000 2.808 91 V HA 0.664 4.785 4.120 0.002 0.000 0.308 91 V C -2.093 173.972 176.094 -0.049 0.000 1.099 91 V CA -0.390 61.944 62.300 0.056 0.000 0.920 91 V CB 1.859 33.651 31.823 -0.052 0.000 1.014 91 V HN 1.073 nan 8.190 nan 0.000 0.425 92 D N 5.589 125.865 120.400 -0.207 0.000 2.440 92 D HA 0.364 5.006 4.640 0.002 0.000 0.239 92 D C -1.193 174.913 176.300 -0.324 0.000 1.084 92 D CA -0.154 53.707 54.000 -0.232 0.000 0.843 92 D CB 1.009 41.603 40.800 -0.342 0.000 1.097 92 D HN 0.297 nan 8.370 nan 0.000 0.531 93 F N 3.018 122.840 119.950 -0.215 0.000 2.391 93 F HA 0.257 4.785 4.527 0.002 0.000 0.359 93 F C 1.900 177.606 175.800 -0.156 0.000 1.122 93 F CA -0.509 57.351 58.000 -0.233 0.000 1.120 93 F CB 1.151 39.826 39.000 -0.543 0.000 1.142 93 F HN 0.511 nan 8.300 nan 0.000 0.483 94 H N 2.141 121.206 119.070 -0.007 0.000 2.489 94 H HA -0.104 4.454 4.556 0.003 0.000 0.293 94 H C 2.035 177.305 175.328 -0.097 0.000 1.066 94 H CA 0.578 56.649 56.048 0.039 0.000 1.305 94 H CB 0.322 30.204 29.762 0.201 0.000 1.386 94 H HN 0.897 nan 8.280 nan 0.000 0.551 95 G N 0.171 108.814 108.800 -0.262 0.000 2.744 95 G HA2 0.176 4.137 3.960 0.002 0.000 0.211 95 G HA3 0.176 4.137 3.960 0.002 0.000 0.211 95 G C 0.469 174.979 174.900 -0.649 0.000 1.143 95 G CA 0.396 44.890 45.100 -1.011 0.000 0.788 95 G HN 0.347 nan 8.290 nan 0.000 0.534 96 A N -0.548 121.877 122.820 -0.658 0.000 2.294 96 A HA 0.756 5.077 4.320 0.002 0.000 0.330 96 A C -0.253 177.142 177.584 -0.316 0.000 1.133 96 A CA -0.335 51.267 52.037 -0.725 0.000 0.836 96 A CB 1.180 19.374 19.000 -1.343 0.000 1.190 96 A HN 0.044 nan 8.150 nan 0.000 0.492 97 T N 0.707 115.152 114.554 -0.182 0.000 2.786 97 T HA 0.678 5.029 4.350 0.002 0.000 0.283 97 T C 0.096 174.761 174.700 -0.057 0.000 0.992 97 T CA 0.586 62.631 62.100 -0.092 0.000 0.954 97 T CB 0.896 69.735 68.868 -0.048 0.000 0.934 97 T HN 2.205 nan 8.240 nan 0.000 0.440 98 G N 1.936 110.706 108.800 -0.050 0.000 2.587 98 G HA2 0.398 4.360 3.960 0.002 0.000 0.686 98 G HA3 0.398 4.360 3.960 0.002 0.000 0.686 98 G C 0.183 175.068 174.900 -0.024 0.000 1.236 98 G CA -0.276 44.809 45.100 -0.025 0.000 0.820 98 G HN 1.827 nan 8.290 nan 0.000 0.645 99 A N -0.299 122.517 122.820 -0.007 0.000 2.745 99 A HA 0.104 4.426 4.320 0.002 0.000 0.296 99 A C 1.391 178.974 177.584 -0.002 0.000 1.500 99 A CA 1.492 53.530 52.037 0.002 0.000 0.766 99 A CB -1.959 17.049 19.000 0.014 0.000 1.030 99 A HN 2.580 nan 8.150 nan 0.000 0.489 100 L N -3.849 117.369 121.223 -0.008 0.000 3.678 100 L HA -0.261 4.080 4.340 0.002 0.000 0.425 100 L C 1.583 178.441 176.870 -0.020 0.000 1.240 100 L CA 0.826 55.662 54.840 -0.007 0.000 0.876 100 L CB -2.024 40.041 42.059 0.009 0.000 1.766 100 L HN 2.378 nan 8.230 nan 0.000 0.917 101 G N -1.612 107.161 108.800 -0.046 0.000 2.148 101 G HA2 0.025 3.986 3.960 0.002 0.000 0.254 101 G HA3 0.025 3.986 3.960 0.002 0.000 0.254 101 G C 1.109 175.978 174.900 -0.053 0.000 0.981 101 G CA 0.641 45.695 45.100 -0.076 0.000 0.670 101 G HN 1.884 nan 8.290 nan 0.000 0.528 102 G N -1.486 107.306 108.800 -0.013 0.000 2.195 102 G HA2 0.152 4.114 3.960 0.002 0.000 0.224 102 G HA3 0.152 4.114 3.960 0.002 0.000 0.224 102 G C 1.591 176.527 174.900 0.059 0.000 0.990 102 G CA 1.193 46.321 45.100 0.048 0.000 0.639 102 G HN 1.982 nan 8.290 nan 0.000 0.514 103 A N 0.522 123.361 122.820 0.033 0.000 1.902 103 A HA 0.096 4.418 4.320 0.002 0.000 0.217 103 A C 2.125 179.732 177.584 0.039 0.000 1.181 103 A CA 2.187 54.246 52.037 0.037 0.000 0.623 103 A CB -0.403 18.611 19.000 0.024 0.000 0.818 103 A HN 0.459 nan 8.150 nan 0.000 0.443 104 K N -0.570 119.848 120.400 0.031 0.000 2.283 104 K HA 0.047 4.369 4.320 0.002 0.000 0.202 104 K C 1.092 177.713 176.600 0.035 0.000 1.048 104 K CA 0.866 57.170 56.287 0.028 0.000 0.948 104 K CB -0.196 32.317 32.500 0.021 0.000 0.742 104 K HN 0.497 nan 8.250 nan 0.000 0.458 105 L N 0.275 121.526 121.223 0.046 0.000 2.640 105 L HA 0.056 4.397 4.340 0.002 0.000 0.230 105 L C 1.081 177.991 176.870 0.067 0.000 1.123 105 L CA 0.343 55.215 54.840 0.054 0.000 0.900 105 L CB 0.325 42.419 42.059 0.059 0.000 1.146 105 L HN 0.120 nan 8.230 nan 0.000 0.484 106 T N -4.212 110.386 114.554 0.074 0.000 3.337 106 T HA 0.100 4.452 4.350 0.002 0.000 0.299 106 T C 0.393 175.144 174.700 0.085 0.000 0.998 106 T CA -0.636 61.520 62.100 0.092 0.000 0.948 106 T CB -0.481 68.462 68.868 0.125 0.000 1.170 106 T HN 0.167 nan 8.240 nan 0.000 0.508 107 N N 2.808 121.544 118.700 0.060 0.000 2.406 107 N HA 0.209 4.950 4.740 0.002 0.000 0.269 107 N C -0.096 175.440 175.510 0.045 0.000 1.210 107 N CA -0.244 52.833 53.050 0.043 0.000 0.966 107 N CB 0.931 39.432 38.487 0.023 0.000 1.293 107 N HN 0.438 nan 8.380 nan 0.000 0.491 108 V N -0.180 119.770 119.914 0.060 0.000 2.409 108 V HA 0.485 4.607 4.120 0.002 0.000 0.291 108 V C -0.111 176.012 176.094 0.049 0.000 1.020 108 V CA -1.214 61.124 62.300 0.063 0.000 0.848 108 V CB 1.260 33.137 31.823 0.089 0.000 0.990 108 V HN 0.344 nan 8.190 nan 0.000 0.430 109 N N 4.240 122.958 118.700 0.031 0.000 2.445 109 N HA 0.452 5.193 4.740 0.002 0.000 0.264 109 N C -2.719 172.815 175.510 0.040 0.000 1.227 109 N CA -1.699 51.362 53.050 0.018 0.000 0.963 109 N CB 0.757 39.250 38.487 0.009 0.000 1.188 109 N HN 0.455 nan 8.380 nan 0.000 0.491 110 P HA 0.031 nan 4.420 nan 0.000 0.262 110 P C 0.653 177.975 177.300 0.037 0.000 1.182 110 P CA 0.873 64.002 63.100 0.048 0.000 0.761 110 P CB 0.207 31.929 31.700 0.037 0.000 0.795 111 G N 1.499 110.322 108.800 0.039 0.000 2.157 111 G HA2 -0.215 3.747 3.960 0.002 0.000 0.248 111 G HA3 -0.215 3.747 3.960 0.002 0.000 0.248 111 G C -0.103 174.817 174.900 0.033 0.000 0.979 111 G CA -0.217 44.902 45.100 0.032 0.000 0.650 111 G HN 0.554 nan 8.290 nan 0.000 0.529 112 E N -0.302 119.923 120.200 0.042 0.000 2.320 112 E HA 0.654 5.005 4.350 0.002 0.000 0.264 112 E C 0.102 176.734 176.600 0.052 0.000 0.923 112 E CA -0.793 55.632 56.400 0.042 0.000 0.796 112 E CB 1.335 31.059 29.700 0.041 0.000 1.262 112 E HN 0.557 nan 8.360 nan 0.000 0.428 113 Q N -0.214 119.616 119.800 0.051 0.000 2.495 113 Q HA 0.861 5.202 4.340 0.002 0.000 0.287 113 Q C -1.635 174.401 176.000 0.059 0.000 1.078 113 Q CA -1.224 54.615 55.803 0.060 0.000 0.793 113 Q CB 2.221 30.992 28.738 0.055 0.000 1.459 113 Q HN 0.475 nan 8.270 nan 0.000 0.422 114 A N 0.518 123.380 122.820 0.070 0.000 2.594 114 A HA 0.819 5.141 4.320 0.002 0.000 0.291 114 A C -1.211 176.418 177.584 0.075 0.000 1.105 114 A CA -0.652 51.426 52.037 0.068 0.000 0.694 114 A CB 2.350 21.395 19.000 0.074 0.000 1.291 114 A HN 0.619 nan 8.150 nan 0.000 0.410 115 T N 1.370 115.964 114.554 0.067 0.000 2.840 115 T HA 0.544 4.896 4.350 0.002 0.000 0.287 115 T C -1.112 173.630 174.700 0.069 0.000 0.991 115 T CA -0.195 61.944 62.100 0.066 0.000 0.964 115 T CB 0.982 69.879 68.868 0.049 0.000 0.954 115 T HN 0.798 nan 8.240 nan 0.000 0.438 116 L N 3.122 124.397 121.223 0.086 0.000 2.346 116 L HA 0.767 5.108 4.340 0.002 0.000 0.276 116 L C -0.354 176.557 176.870 0.069 0.000 1.006 116 L CA -0.632 54.270 54.840 0.104 0.000 0.817 116 L CB 1.488 43.647 42.059 0.167 0.000 1.272 116 L HN 0.584 nan 8.230 nan 0.000 0.421 117 R N 4.214 124.753 120.500 0.066 0.000 2.670 117 R HA 0.728 5.069 4.340 0.002 0.000 0.289 117 R C -1.843 174.521 176.300 0.107 0.000 0.965 117 R CA -0.560 55.541 56.100 0.002 0.000 0.899 117 R CB 1.388 31.681 30.300 -0.012 0.000 1.173 117 R HN 0.692 nan 8.270 nan 0.000 0.456 118 F N 0.187 120.107 119.950 -0.050 0.000 2.631 118 F HA 0.472 5.000 4.527 0.002 0.000 0.308 118 F C -1.339 174.391 175.800 -0.117 0.000 1.097 118 F CA -1.264 56.696 58.000 -0.067 0.000 0.952 118 F CB 1.256 40.164 39.000 -0.154 0.000 1.307 118 F HN 0.303 nan 8.300 nan 0.000 0.450 119 K N 1.972 122.345 120.400 -0.043 0.000 2.297 119 K HA 0.657 4.979 4.320 0.002 0.000 0.286 119 K C -0.290 176.198 176.600 -0.187 0.000 1.053 119 K CA -0.367 55.649 56.287 -0.452 0.000 0.940 119 K CB 1.145 33.366 32.500 -0.466 0.000 1.019 119 K HN 0.915 nan 8.250 nan 0.000 0.475 120 A N 4.745 127.375 122.820 -0.315 0.000 3.056 120 A HA 0.067 4.388 4.320 0.002 0.000 0.274 120 A C 0.114 177.613 177.584 -0.142 0.000 1.661 120 A CA -0.477 51.471 52.037 -0.150 0.000 1.363 120 A CB -0.371 18.531 19.000 -0.164 0.000 1.139 120 A HN 0.874 nan 8.150 nan 0.000 0.598 121 D N 0.160 120.488 120.400 -0.121 0.000 2.340 121 D HA 0.012 4.654 4.640 0.002 0.000 0.220 121 D C 0.385 176.674 176.300 -0.018 0.000 1.039 121 D CA 0.324 54.274 54.000 -0.083 0.000 0.866 121 D CB 0.080 40.832 40.800 -0.079 0.000 0.913 121 D HN 0.479 nan 8.370 nan 0.000 0.523 122 R N 0.195 120.695 120.500 -0.000 0.000 2.538 122 R HA 0.400 4.742 4.340 0.002 0.000 0.292 122 R C -0.541 175.897 176.300 0.230 0.000 1.008 122 R CA -0.607 55.560 56.100 0.112 0.000 0.896 122 R CB 1.985 32.380 30.300 0.158 0.000 1.187 122 R HN 0.070 nan 8.270 nan 0.000 0.440 123 S N 1.006 116.830 115.700 0.206 0.000 2.592 123 S HA 0.828 5.299 4.470 0.002 0.000 0.271 123 S C 0.477 175.115 174.600 0.062 0.000 1.326 123 S CA 0.093 58.425 58.200 0.221 0.000 1.024 123 S CB 1.638 64.972 63.200 0.223 0.000 0.921 123 S HN 0.919 nan 8.310 nan 0.000 0.527 124 G N 0.853 109.548 108.800 -0.175 0.000 2.359 124 G HA2 0.345 4.306 3.960 0.002 0.000 0.314 124 G HA3 0.345 4.306 3.960 0.002 0.000 0.314 124 G C -0.613 173.855 174.900 -0.720 0.000 1.364 124 G CA -0.465 43.964 45.100 -1.119 0.000 0.978 124 G HN 1.420 nan 8.290 nan 0.000 0.615 125 T N -1.253 112.772 114.554 -0.882 0.000 2.780 125 T HA 0.715 5.067 4.350 0.002 0.000 0.294 125 T C -0.634 173.787 174.700 -0.465 0.000 0.949 125 T CA -0.305 61.567 62.100 -0.380 0.000 1.074 125 T CB 0.818 69.537 68.868 -0.248 0.000 0.910 125 T HN 0.628 nan 8.240 nan 0.000 0.501 126 F N 1.416 121.328 119.950 -0.064 0.000 2.540 126 F HA 0.511 5.040 4.527 0.002 0.000 0.317 126 F C 0.099 175.871 175.800 -0.048 0.000 1.104 126 F CA -1.387 56.610 58.000 -0.006 0.000 0.913 126 F CB 1.870 40.911 39.000 0.067 0.000 1.170 126 F HN 0.360 nan 8.300 nan 0.000 0.450 127 V N 3.320 123.236 119.914 0.003 0.000 2.740 127 V HA 0.050 4.171 4.120 0.002 0.000 0.303 127 V C -0.592 175.327 176.094 -0.292 0.000 1.054 127 V CA -0.126 62.017 62.300 -0.262 0.000 1.106 127 V CB 0.306 31.872 31.823 -0.429 0.000 0.957 127 V HN 0.645 nan 8.190 nan 0.000 0.486 128 Y N 3.238 123.336 120.300 -0.335 0.000 2.524 128 Y HA 0.881 5.432 4.550 0.002 0.000 0.344 128 Y C -0.448 175.241 175.900 -0.351 0.000 1.012 128 Y CA -1.346 56.413 58.100 -0.568 0.000 1.068 128 Y CB 1.462 39.293 38.460 -1.048 0.000 1.249 128 Y HN 0.855 nan 8.280 nan 0.000 0.468 129 H N -0.285 118.709 119.070 -0.127 0.000 3.003 129 H HA 0.456 5.014 4.556 0.002 0.000 0.327 129 H C -1.499 173.977 175.328 0.247 0.000 1.353 129 H CA -1.583 54.519 56.048 0.089 0.000 1.142 129 H CB 0.639 30.401 29.762 -0.000 0.000 1.864 129 H HN 1.124 nan 8.280 nan 0.000 0.529 130 C N 1.609 121.246 119.300 0.562 0.000 2.676 130 C HA 0.701 5.163 4.460 0.002 0.000 0.416 130 C C 0.817 176.019 174.990 0.353 0.000 1.299 130 C CA 0.774 60.028 59.018 0.393 0.000 2.048 130 C CB -1.191 26.713 27.740 0.274 0.000 2.713 130 C HN 0.950 nan 8.230 nan 0.000 0.624 131 A N 6.958 129.890 122.820 0.187 0.000 3.422 131 A HA 0.492 4.813 4.320 0.002 0.000 0.271 131 A C -2.792 174.808 177.584 0.026 0.000 1.104 131 A CA -0.626 51.499 52.037 0.147 0.000 0.899 131 A CB 0.247 19.344 19.000 0.163 0.000 1.309 131 A HN 0.756 nan 8.150 nan 0.000 0.580 132 P HA 0.233 nan 4.420 nan 0.000 0.284 132 P C -0.175 177.063 177.300 -0.103 0.000 1.253 132 P CA -0.115 62.894 63.100 -0.151 0.000 0.800 132 P CB 0.852 32.325 31.700 -0.377 0.000 0.961 133 E N 1.349 121.515 120.200 -0.058 0.000 2.465 133 E HA 0.126 4.478 4.350 0.002 0.000 0.260 133 E C 1.190 177.774 176.600 -0.026 0.000 0.980 133 E CA 1.101 57.486 56.400 -0.025 0.000 0.927 133 E CB -0.224 29.467 29.700 -0.014 0.000 0.934 133 E HN 0.819 nan 8.360 nan 0.000 0.459 134 G N 3.903 112.705 108.800 0.004 0.000 2.189 134 G HA2 -0.323 3.638 3.960 0.002 0.000 0.267 134 G HA3 -0.323 3.638 3.960 0.002 0.000 0.267 134 G C 0.599 175.532 174.900 0.054 0.000 0.975 134 G CA 0.790 45.903 45.100 0.022 0.000 0.644 134 G HN 0.593 nan 8.290 nan 0.000 0.537 135 M N 0.208 119.834 119.600 0.044 0.000 2.504 135 M HA 0.410 4.892 4.480 0.002 0.000 0.370 135 M C 1.769 178.176 176.300 0.180 0.000 1.110 135 M CA 0.099 55.484 55.300 0.142 0.000 0.938 135 M CB 0.706 33.308 32.600 0.004 0.000 1.460 135 M HN 0.026 nan 8.290 nan 0.000 0.535 136 V N 1.457 121.443 119.914 0.121 0.000 2.237 136 V HA -0.124 3.997 4.120 0.002 0.000 0.245 136 V C -0.833 175.366 176.094 0.175 0.000 1.046 136 V CA 1.894 64.270 62.300 0.127 0.000 1.007 136 V CB -1.697 30.193 31.823 0.111 0.000 0.638 136 V HN 0.352 nan 8.190 nan 0.000 0.445 137 P HA -0.173 nan 4.420 nan 0.000 0.217 137 P C 1.345 178.796 177.300 0.252 0.000 1.150 137 P CA 1.426 64.611 63.100 0.142 0.000 0.832 137 P CB -0.153 31.598 31.700 0.085 0.000 0.787 138 W N 0.703 122.093 121.300 0.150 0.000 2.355 138 W HA -0.155 4.506 4.660 0.002 0.000 0.309 138 W C 2.371 179.003 176.519 0.189 0.000 1.206 138 W CA 1.578 59.033 57.345 0.184 0.000 1.284 138 W CB -1.367 28.280 29.460 0.311 0.000 1.145 138 W HN 0.110 nan 8.180 nan 0.000 0.502 139 H N -1.120 117.945 119.070 -0.008 0.000 2.387 139 H HA -0.145 4.413 4.556 0.003 0.000 0.299 139 H C 2.150 177.435 175.328 -0.071 0.000 1.090 139 H CA 1.967 57.912 56.048 -0.171 0.000 1.332 139 H CB -0.370 29.362 29.762 -0.049 0.000 1.386 139 H HN 0.024 nan 8.280 nan 0.000 0.516 140 V N 1.155 121.154 119.914 0.142 0.000 2.244 140 V HA -0.218 3.904 4.120 0.002 0.000 0.244 140 V C 2.869 179.039 176.094 0.126 0.000 1.042 140 V CA 1.699 64.056 62.300 0.094 0.000 1.006 140 V CB -0.640 31.165 31.823 -0.029 0.000 0.641 140 V HN 0.401 nan 8.190 nan 0.000 0.446 141 V N -1.993 118.009 119.914 0.148 0.000 2.867 141 V HA -0.123 3.999 4.120 0.002 0.000 0.260 141 V C 1.968 178.171 176.094 0.181 0.000 1.099 141 V CA 2.167 64.606 62.300 0.233 0.000 1.122 141 V CB -0.606 31.414 31.823 0.328 0.000 0.708 141 V HN 0.463 nan 8.190 nan 0.000 0.490 142 S N 0.294 116.006 115.700 0.020 0.000 2.562 142 S HA 0.447 4.918 4.470 0.002 0.000 0.221 142 S C 1.514 176.021 174.600 -0.157 0.000 0.975 142 S CA 0.880 59.007 58.200 -0.122 0.000 0.918 142 S CB 0.438 63.388 63.200 -0.417 0.000 0.772 142 S HN 1.243 nan 8.310 nan 0.000 0.531 143 G N 0.827 109.590 108.800 -0.061 0.000 2.425 143 G HA2 -0.126 3.835 3.960 0.002 0.000 0.177 143 G HA3 -0.126 3.835 3.960 0.002 0.000 0.177 143 G C 0.152 175.062 174.900 0.018 0.000 0.999 143 G CA -0.626 44.377 45.100 -0.161 0.000 0.723 143 G HN 0.371 nan 8.290 nan 0.000 0.491 144 M N 2.932 122.564 119.600 0.054 0.000 3.213 144 M HA 0.452 4.933 4.480 0.002 0.000 0.275 144 M C 0.382 176.928 176.300 0.410 0.000 1.424 144 M CA 0.479 55.839 55.300 0.100 0.000 1.561 144 M CB 0.031 32.560 32.600 -0.118 0.000 1.109 144 M HN 0.503 nan 8.290 nan 0.000 0.552 145 S N 0.023 115.959 115.700 0.395 0.000 2.588 145 S HA 0.980 5.451 4.470 0.002 0.000 0.269 145 S C -0.585 173.871 174.600 -0.239 0.000 1.157 145 S CA -0.471 57.765 58.200 0.061 0.000 0.824 145 S CB 2.376 65.568 63.200 -0.014 0.000 1.126 145 S HN 0.632 nan 8.310 nan 0.000 0.464 146 G N 0.008 108.218 108.800 -0.983 0.000 2.561 146 G HA2 0.634 4.595 3.960 0.002 0.000 0.310 146 G HA3 0.634 4.595 3.960 0.002 0.000 0.310 146 G C -1.608 172.738 174.900 -0.924 0.000 1.292 146 G CA -0.493 44.051 45.100 -0.928 0.000 0.811 146 G HN 0.913 nan 8.290 nan 0.000 0.482 147 T N 0.521 114.876 114.554 -0.331 0.000 2.807 147 T HA 0.536 4.888 4.350 0.002 0.000 0.279 147 T C -1.003 173.839 174.700 0.238 0.000 0.993 147 T CA -0.266 61.812 62.100 -0.037 0.000 0.970 147 T CB 1.709 70.554 68.868 -0.039 0.000 0.950 147 T HN 0.561 nan 8.240 nan 0.000 0.441 148 L N 4.080 125.485 121.223 0.304 0.000 2.265 148 L HA 0.649 4.990 4.340 0.002 0.000 0.289 148 L C -0.434 176.562 176.870 0.209 0.000 1.033 148 L CA -0.458 54.541 54.840 0.265 0.000 0.814 148 L CB 0.862 43.142 42.059 0.369 0.000 1.203 148 L HN 0.721 nan 8.230 nan 0.000 0.423 149 M N 5.853 125.511 119.600 0.096 0.000 2.129 149 M HA 0.502 4.983 4.480 0.002 0.000 0.348 149 M C -1.465 174.884 176.300 0.081 0.000 1.116 149 M CA -0.569 54.780 55.300 0.082 0.000 1.022 149 M CB 1.085 33.680 32.600 -0.009 0.000 1.599 149 M HN 0.406 nan 8.290 nan 0.000 0.449 150 V N 7.165 127.184 119.914 0.174 0.000 2.293 150 V HA 0.342 4.463 4.120 0.002 0.000 0.275 150 V C -0.108 176.084 176.094 0.164 0.000 1.021 150 V CA -0.637 61.740 62.300 0.128 0.000 0.815 150 V CB 0.806 32.733 31.823 0.174 0.000 1.025 150 V HN 0.826 nan 8.190 nan 0.000 0.448 151 L N 7.151 128.361 121.223 -0.022 0.000 2.371 151 L HA 0.393 4.734 4.340 0.002 0.000 0.272 151 L C -2.117 174.774 176.870 0.035 0.000 1.124 151 L CA -1.647 53.161 54.840 -0.053 0.000 0.816 151 L CB 1.193 43.090 42.059 -0.270 0.000 1.129 151 L HN 0.367 nan 8.230 nan 0.000 0.448 152 P HA 0.056 nan 4.420 nan 0.000 0.269 152 P C 0.065 177.450 177.300 0.142 0.000 1.209 152 P CA -0.239 62.909 63.100 0.081 0.000 0.776 152 P CB 0.578 32.294 31.700 0.027 0.000 0.876 153 R N 1.730 122.315 120.500 0.143 0.000 2.152 153 R HA -0.168 4.173 4.340 0.002 0.000 0.232 153 R C 0.895 177.237 176.300 0.070 0.000 1.117 153 R CA 1.534 57.718 56.100 0.139 0.000 0.981 153 R CB -0.263 30.073 30.300 0.060 0.000 0.870 153 R HN 0.419 nan 8.270 nan 0.000 0.451 154 D N -0.393 120.032 120.400 0.042 0.000 2.358 154 D HA 0.170 4.812 4.640 0.002 0.000 0.224 154 D C -0.148 176.150 176.300 -0.004 0.000 1.123 154 D CA 0.797 54.803 54.000 0.009 0.000 0.833 154 D CB 0.396 41.195 40.800 -0.001 0.000 0.946 154 D HN 0.436 nan 8.370 nan 0.000 0.505 155 G N -0.034 108.770 108.800 0.007 0.000 2.796 155 G HA2 -0.230 3.731 3.960 0.002 0.000 0.571 155 G HA3 -0.230 3.731 3.960 0.002 0.000 0.571 155 G C -0.354 174.482 174.900 -0.107 0.000 1.370 155 G CA -0.472 44.600 45.100 -0.048 0.000 0.856 155 G HN 0.255 nan 8.290 nan 0.000 0.538 156 L N 0.433 121.552 121.223 -0.174 0.000 2.461 156 L HA 0.447 4.788 4.340 0.002 0.000 0.272 156 L C 0.628 177.456 176.870 -0.071 0.000 1.197 156 L CA -0.182 54.525 54.840 -0.222 0.000 0.836 156 L CB 0.493 42.397 42.059 -0.257 0.000 1.105 156 L HN 0.446 nan 8.230 nan 0.000 0.477 157 K N 1.428 121.831 120.400 0.005 0.000 2.422 157 K HA 0.320 4.642 4.320 0.002 0.000 0.251 157 K C -0.955 175.598 176.600 -0.078 0.000 0.933 157 K CA -0.863 55.407 56.287 -0.029 0.000 0.798 157 K CB 2.109 34.603 32.500 -0.011 0.000 1.238 157 K HN 0.589 nan 8.250 nan 0.000 0.428 158 D N 1.165 121.380 120.400 -0.308 0.000 2.414 158 D HA 0.155 4.796 4.640 0.002 0.000 0.251 158 D C -1.731 174.385 176.300 -0.306 0.000 1.252 158 D CA -1.532 52.099 54.000 -0.615 0.000 0.999 158 D CB 0.275 40.479 40.800 -0.994 0.000 1.093 158 D HN 0.071 nan 8.370 nan 0.000 0.515 159 P HA -0.068 nan 4.420 nan 0.000 0.222 159 P C 0.640 177.915 177.300 -0.042 0.000 1.147 159 P CA 1.274 64.326 63.100 -0.081 0.000 0.790 159 P CB 0.170 31.870 31.700 0.000 0.000 0.780 160 Q N -1.753 118.011 119.800 -0.061 0.000 2.319 160 Q HA 0.334 4.675 4.340 0.002 0.000 0.202 160 Q C 1.332 177.310 176.000 -0.038 0.000 0.896 160 Q CA 0.651 56.436 55.803 -0.030 0.000 0.942 160 Q CB -0.559 28.169 28.738 -0.016 0.000 1.083 160 Q HN 0.175 nan 8.270 nan 0.000 0.510 161 G N 0.287 109.052 108.800 -0.057 0.000 2.143 161 G HA2 -0.294 3.667 3.960 0.002 0.000 0.249 161 G HA3 -0.294 3.667 3.960 0.002 0.000 0.249 161 G C -0.084 174.783 174.900 -0.055 0.000 0.981 161 G CA -0.019 45.055 45.100 -0.044 0.000 0.665 161 G HN 0.241 nan 8.290 nan 0.000 0.528 162 K N 1.138 121.488 120.400 -0.082 0.000 2.202 162 K HA 0.419 4.740 4.320 0.002 0.000 0.264 162 K C -2.241 174.303 176.600 -0.093 0.000 1.010 162 K CA -1.537 54.705 56.287 -0.074 0.000 0.940 162 K CB 1.045 33.504 32.500 -0.069 0.000 0.983 162 K HN 0.092 nan 8.250 nan 0.000 0.475 163 P HA 0.159 nan 4.420 nan 0.000 0.275 163 P C -0.761 176.511 177.300 -0.047 0.000 1.228 163 P CA 0.065 63.136 63.100 -0.048 0.000 0.786 163 P CB 0.644 32.328 31.700 -0.027 0.000 0.927 164 L N 2.916 124.113 121.223 -0.043 0.000 2.333 164 L HA 0.652 4.993 4.340 0.002 0.000 0.263 164 L C 0.245 177.153 176.870 0.063 0.000 1.014 164 L CA -0.831 53.995 54.840 -0.023 0.000 0.820 164 L CB 2.035 44.032 42.059 -0.104 0.000 1.352 164 L HN 0.674 nan 8.230 nan 0.000 0.421 165 H N -0.683 118.376 119.070 -0.019 0.000 3.017 165 H HA 0.614 5.172 4.556 0.002 0.000 0.346 165 H C -1.762 173.592 175.328 0.044 0.000 1.286 165 H CA -0.966 55.033 56.048 -0.082 0.000 1.120 165 H CB 1.378 31.044 29.762 -0.159 0.000 1.860 165 H HN 0.415 nan 8.280 nan 0.000 0.542 166 Y N -0.915 119.336 120.300 -0.083 0.000 2.524 166 Y HA 0.481 5.033 4.550 0.002 0.000 0.344 166 Y C -0.263 175.680 175.900 0.072 0.000 1.012 166 Y CA -1.269 56.780 58.100 -0.085 0.000 1.068 166 Y CB 1.280 39.720 38.460 -0.033 0.000 1.249 166 Y HN 0.646 nan 8.280 nan 0.000 0.468 167 D N 0.778 121.279 120.400 0.169 0.000 2.367 167 D HA 0.090 4.732 4.640 0.002 0.000 0.207 167 D C 0.013 176.367 176.300 0.089 0.000 1.034 167 D CA 0.582 54.649 54.000 0.112 0.000 0.861 167 D CB 0.709 41.578 40.800 0.115 0.000 0.943 167 D HN 0.586 nan 8.370 nan 0.000 0.515 168 R N 0.176 120.765 120.500 0.149 0.000 2.561 168 R HA 0.539 4.880 4.340 0.002 0.000 0.266 168 R C -1.987 174.293 176.300 -0.034 0.000 1.091 168 R CA -0.479 55.620 56.100 -0.002 0.000 0.927 168 R CB 1.853 32.083 30.300 -0.117 0.000 1.240 168 R HN -0.071 nan 8.270 nan 0.000 0.449 169 A N 3.263 125.985 122.820 -0.163 0.000 2.342 169 A HA 0.720 5.041 4.320 0.002 0.000 0.323 169 A C -1.801 175.553 177.584 -0.384 0.000 1.125 169 A CA -0.410 51.476 52.037 -0.252 0.000 0.785 169 A CB 0.885 19.799 19.000 -0.143 0.000 1.221 169 A HN 0.565 nan 8.150 nan 0.000 0.463 170 Y N -0.175 120.097 120.300 -0.047 0.000 2.499 170 Y HA 0.659 5.210 4.550 0.002 0.000 0.347 170 Y C 0.552 176.409 175.900 -0.072 0.000 0.987 170 Y CA -0.525 57.550 58.100 -0.042 0.000 1.044 170 Y CB 2.620 41.050 38.460 -0.050 0.000 1.245 170 Y HN 0.583 nan 8.280 nan 0.000 0.461 171 T N 3.985 118.612 114.554 0.122 0.000 2.792 171 T HA 0.718 5.070 4.350 0.002 0.000 0.280 171 T C -1.269 173.410 174.700 -0.036 0.000 0.990 171 T CA -0.389 61.721 62.100 0.017 0.000 0.960 171 T CB -0.037 68.837 68.868 0.010 0.000 0.939 171 T HN 0.389 nan 8.240 nan 0.000 0.439 172 I N 4.335 124.815 120.570 -0.150 0.000 2.418 172 I HA 0.549 4.721 4.170 0.002 0.000 0.287 172 I C 0.653 176.519 176.117 -0.418 0.000 1.008 172 I CA -0.351 60.754 61.300 -0.325 0.000 1.104 172 I CB 2.006 39.669 38.000 -0.561 0.000 1.264 172 I HN 0.719 nan 8.210 nan 0.000 0.438 173 G N 4.195 112.860 108.800 -0.225 0.000 2.368 173 G HA2 0.561 4.523 3.960 0.002 0.000 0.320 173 G HA3 0.561 4.523 3.960 0.002 0.000 0.320 173 G C -0.974 173.798 174.900 -0.214 0.000 1.158 173 G CA -0.404 44.557 45.100 -0.231 0.000 0.912 173 G HN 0.585 nan 8.290 nan 0.000 0.456 174 E N 1.824 121.765 120.200 -0.430 0.000 2.151 174 E HA 0.520 4.871 4.350 0.002 0.000 0.275 174 E C -1.323 175.021 176.600 -0.427 0.000 0.936 174 E CA -0.700 55.635 56.400 -0.109 0.000 0.777 174 E CB 0.915 30.698 29.700 0.138 0.000 1.108 174 E HN 0.260 nan 8.360 nan 0.000 0.401 175 F N 4.149 124.140 119.950 0.069 0.000 2.434 175 F HA 0.169 4.697 4.527 0.002 0.000 0.355 175 F C -0.343 175.458 175.800 0.001 0.000 1.115 175 F CA -1.126 56.889 58.000 0.025 0.000 1.010 175 F CB 1.169 40.170 39.000 0.003 0.000 1.234 175 F HN 0.362 nan 8.300 nan 0.000 0.439 176 D N 5.022 125.476 120.400 0.090 0.000 2.339 176 D HA 0.234 4.875 4.640 0.002 0.000 0.256 176 D C -0.373 175.868 176.300 -0.099 0.000 1.214 176 D CA 0.047 54.030 54.000 -0.029 0.000 0.877 176 D CB 1.140 41.946 40.800 0.009 0.000 1.111 176 D HN 0.377 nan 8.370 nan 0.000 0.478 177 L N 1.720 122.796 121.223 -0.245 0.000 2.334 177 L HA 0.376 4.718 4.340 0.002 0.000 0.272 177 L C -0.626 175.953 176.870 -0.484 0.000 1.020 177 L CA -1.183 53.546 54.840 -0.185 0.000 0.812 177 L CB 1.094 43.109 42.059 -0.074 0.000 1.264 177 L HN 0.334 nan 8.230 nan 0.000 0.439 178 Y N 2.332 122.701 120.300 0.115 0.000 2.584 178 Y HA 0.363 4.915 4.550 0.003 0.000 0.358 178 Y C -0.362 175.622 175.900 0.140 0.000 1.028 178 Y CA -0.747 57.428 58.100 0.125 0.000 1.148 178 Y CB 0.568 39.090 38.460 0.104 0.000 1.126 178 Y HN 0.249 nan 8.280 nan 0.000 0.658 179 I N 4.034 124.728 120.570 0.206 0.000 2.352 179 I HA 0.280 4.451 4.170 0.002 0.000 0.290 179 I C -2.284 174.055 176.117 0.370 0.000 1.036 179 I CA -3.410 58.019 61.300 0.216 0.000 1.336 179 I CB 0.467 38.442 38.000 -0.043 0.000 1.407 179 I HN 0.209 nan 8.210 nan 0.000 0.497 180 P HA 0.288 nan 4.420 nan 0.000 0.272 180 P C -0.652 176.826 177.300 0.297 0.000 1.230 180 P CA -0.419 62.864 63.100 0.305 0.000 0.788 180 P CB 0.872 32.755 31.700 0.304 0.000 0.949 181 K N 0.309 120.797 120.400 0.148 0.000 2.267 181 K HA 0.661 4.983 4.320 0.002 0.000 0.246 181 K C 0.377 176.982 176.600 0.008 0.000 0.954 181 K CA -0.847 55.450 56.287 0.016 0.000 0.824 181 K CB 1.798 34.231 32.500 -0.111 0.000 1.167 181 K HN 0.528 nan 8.250 nan 0.000 0.431 182 G N 0.727 109.510 108.800 -0.028 0.000 2.537 182 G HA2 0.217 4.178 3.960 0.002 0.000 0.297 182 G HA3 0.217 4.178 3.960 0.002 0.000 0.297 182 G C -1.830 173.051 174.900 -0.032 0.000 1.310 182 G CA -1.239 43.847 45.100 -0.022 0.000 1.027 182 G HN 0.330 nan 8.290 nan 0.000 0.505 183 P HA -0.027 nan 4.420 nan 0.000 0.225 183 P C 0.886 178.165 177.300 -0.034 0.000 1.148 183 P CA 1.252 64.337 63.100 -0.025 0.000 0.779 183 P CB 0.147 31.837 31.700 -0.017 0.000 0.780 184 D N -1.885 118.490 120.400 -0.041 0.000 2.349 184 D HA 0.077 4.719 4.640 0.002 0.000 0.224 184 D C 1.480 177.741 176.300 -0.066 0.000 1.029 184 D CA 0.637 54.609 54.000 -0.046 0.000 0.879 184 D CB -1.012 39.764 40.800 -0.041 0.000 0.906 184 D HN 0.190 nan 8.370 nan 0.000 0.528 185 G N -0.022 108.727 108.800 -0.085 0.000 2.179 185 G HA2 -0.322 3.640 3.960 0.002 0.000 0.260 185 G HA3 -0.322 3.640 3.960 0.002 0.000 0.260 185 G C 0.176 174.953 174.900 -0.204 0.000 0.977 185 G CA 0.318 45.340 45.100 -0.129 0.000 0.641 185 G HN 0.480 nan 8.290 nan 0.000 0.533 186 K N -0.376 119.928 120.400 -0.160 0.000 2.098 186 K HA 0.514 4.835 4.320 0.002 0.000 0.261 186 K C -0.039 176.453 176.600 -0.180 0.000 0.987 186 K CA -0.842 55.344 56.287 -0.169 0.000 0.916 186 K CB 0.798 33.258 32.500 -0.067 0.000 1.039 186 K HN 0.123 nan 8.250 nan 0.000 0.455 187 Y N 1.669 121.973 120.300 0.007 0.000 2.497 187 Y HA -0.025 4.526 4.550 0.002 0.000 0.334 187 Y C 0.922 176.793 175.900 -0.048 0.000 1.199 187 Y CA 0.364 58.472 58.100 0.013 0.000 1.425 187 Y CB 0.382 38.874 38.460 0.052 0.000 1.291 187 Y HN 0.176 nan 8.280 nan 0.000 0.562 188 K N 2.339 122.793 120.400 0.090 0.000 2.298 188 K HA 0.081 4.403 4.320 0.002 0.000 0.280 188 K C -0.926 175.493 176.600 -0.302 0.000 1.032 188 K CA -0.388 55.782 56.287 -0.196 0.000 0.958 188 K CB 0.710 32.986 32.500 -0.373 0.000 0.978 188 K HN 0.637 nan 8.250 nan 0.000 0.472 189 D N 2.101 122.292 120.400 -0.348 0.000 2.256 189 D HA 0.191 4.833 4.640 0.002 0.000 0.240 189 D C -1.395 174.678 176.300 -0.380 0.000 1.062 189 D CA -0.379 53.470 54.000 -0.251 0.000 0.832 189 D CB 0.514 41.254 40.800 -0.100 0.000 1.135 189 D HN 0.203 nan 8.370 nan 0.000 0.484 190 Y N 1.927 122.257 120.300 0.048 0.000 2.387 190 Y HA 0.501 5.053 4.550 0.003 0.000 0.336 190 Y C 1.158 177.084 175.900 0.044 0.000 1.067 190 Y CA -0.906 57.226 58.100 0.052 0.000 1.114 190 Y CB 2.197 40.701 38.460 0.073 0.000 1.208 190 Y HN 0.550 nan 8.280 nan 0.000 0.458 191 A N 1.407 124.340 122.820 0.188 0.000 1.970 191 A HA 0.069 4.391 4.320 0.002 0.000 0.216 191 A C 0.870 178.522 177.584 0.113 0.000 1.170 191 A CA 1.529 53.635 52.037 0.114 0.000 0.645 191 A CB -0.463 18.587 19.000 0.084 0.000 0.816 191 A HN 0.702 nan 8.150 nan 0.000 0.447 192 T N -4.907 109.733 114.554 0.143 0.000 2.906 192 T HA 0.478 4.829 4.350 0.002 0.000 0.295 192 T C 0.611 175.393 174.700 0.136 0.000 1.075 192 T CA -0.236 61.932 62.100 0.114 0.000 1.005 192 T CB 1.114 70.035 68.868 0.090 0.000 1.136 192 T HN 0.111 nan 8.240 nan 0.000 0.498 193 L N 2.135 123.430 121.223 0.120 0.000 2.013 193 L HA 0.051 4.392 4.340 0.002 0.000 0.212 193 L C 2.790 179.821 176.870 0.268 0.000 1.073 193 L CA 2.815 57.758 54.840 0.172 0.000 0.753 193 L CB -1.373 40.743 42.059 0.095 0.000 0.890 193 L HN 0.972 nan 8.230 nan 0.000 0.432 194 A N -1.050 121.887 122.820 0.194 0.000 1.940 194 A HA -0.252 4.070 4.320 0.002 0.000 0.219 194 A C 2.163 179.772 177.584 0.040 0.000 1.176 194 A CA 1.882 54.002 52.037 0.138 0.000 0.631 194 A CB -0.688 18.356 19.000 0.073 0.000 0.814 194 A HN 0.646 nan 8.150 nan 0.000 0.446 195 E N 0.123 120.343 120.200 0.034 0.000 2.268 195 E HA -0.120 4.231 4.350 0.002 0.000 0.195 195 E C 2.119 178.531 176.600 -0.315 0.000 0.995 195 E CA 1.082 57.475 56.400 -0.012 0.000 0.836 195 E CB -0.113 29.668 29.700 0.134 0.000 0.763 195 E HN 0.824 nan 8.360 nan 0.000 0.491 196 S N -0.327 115.085 115.700 -0.480 0.000 2.489 196 S HA -0.131 4.341 4.470 0.002 0.000 0.228 196 S C 1.796 176.070 174.600 -0.544 0.000 0.995 196 S CA 0.089 57.673 58.200 -1.027 0.000 0.934 196 S CB -0.240 62.695 63.200 -0.442 0.000 0.771 196 S HN 0.365 nan 8.310 nan 0.000 0.522 197 Y N 2.988 122.965 120.300 -0.539 0.000 2.070 197 Y HA 0.084 4.635 4.550 0.002 0.000 0.279 197 Y C 2.527 178.084 175.900 -0.572 0.000 1.134 197 Y CA 1.461 59.055 58.100 -0.843 0.000 1.113 197 Y CB -1.192 36.652 38.460 -1.027 0.000 0.981 197 Y HN 0.237 nan 8.280 nan 0.000 0.487 198 G N 0.027 108.484 108.800 -0.573 0.000 2.491 198 G HA2 -0.325 3.637 3.960 0.002 0.000 0.218 198 G HA3 -0.325 3.637 3.960 0.002 0.000 0.218 198 G C 1.351 176.024 174.900 -0.379 0.000 1.180 198 G CA 1.371 46.173 45.100 -0.497 0.000 0.774 198 G HN 0.458 nan 8.290 nan 0.000 0.562 199 D N -0.033 120.218 120.400 -0.248 0.000 2.144 199 D HA -0.055 4.586 4.640 0.002 0.000 0.199 199 D C 2.754 178.985 176.300 -0.114 0.000 0.984 199 D CA 1.421 55.359 54.000 -0.104 0.000 0.834 199 D CB -0.583 40.252 40.800 0.059 0.000 0.955 199 D HN 0.254 nan 8.370 nan 0.000 0.465 200 T N 0.454 114.884 114.554 -0.207 0.000 2.777 200 T HA -0.080 4.271 4.350 0.002 0.000 0.266 200 T C 2.259 176.845 174.700 -0.189 0.000 1.040 200 T CA 0.616 62.649 62.100 -0.112 0.000 1.141 200 T CB -0.274 68.559 68.868 -0.058 0.000 0.868 200 T HN -0.021 nan 8.240 nan 0.000 0.444 201 V N 1.772 121.434 119.914 -0.420 0.000 2.332 201 V HA -0.178 3.943 4.120 0.002 0.000 0.248 201 V C 2.767 178.728 176.094 -0.221 0.000 1.055 201 V CA 1.472 63.540 62.300 -0.387 0.000 1.038 201 V CB -0.588 30.877 31.823 -0.597 0.000 0.651 201 V HN 0.419 nan 8.190 nan 0.000 0.450 202 Q N -0.391 119.303 119.800 -0.177 0.000 2.124 202 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 202 Q C 2.361 178.340 176.000 -0.036 0.000 0.977 202 Q CA 1.454 57.201 55.803 -0.093 0.000 0.850 202 Q CB -0.623 28.074 28.738 -0.069 0.000 0.901 202 Q HN 0.590 nan 8.270 nan 0.000 0.429 203 V N 0.820 120.736 119.914 0.003 0.000 2.307 203 V HA -0.246 3.875 4.120 0.002 0.000 0.245 203 V C 2.374 178.510 176.094 0.070 0.000 1.045 203 V CA 1.551 63.910 62.300 0.099 0.000 1.024 203 V CB -0.588 31.360 31.823 0.207 0.000 0.651 203 V HN 0.285 nan 8.190 nan 0.000 0.449 204 M N -0.415 119.117 119.600 -0.112 0.000 2.082 204 M HA -0.242 4.239 4.480 0.002 0.000 0.258 204 M C 2.377 178.523 176.300 -0.257 0.000 1.069 204 M CA 2.000 57.020 55.300 -0.467 0.000 1.102 204 M CB -0.502 31.831 32.600 -0.444 0.000 1.336 204 M HN 0.173 nan 8.290 nan 0.000 0.404 205 R N -0.371 120.047 120.500 -0.137 0.000 2.237 205 R HA -0.086 4.255 4.340 0.002 0.000 0.219 205 R C 2.184 178.466 176.300 -0.031 0.000 1.080 205 R CA 1.646 57.697 56.100 -0.082 0.000 0.995 205 R CB -0.600 29.657 30.300 -0.071 0.000 0.875 205 R HN 0.555 nan 8.270 nan 0.000 0.462 206 T N -1.705 112.851 114.554 0.003 0.000 3.055 206 T HA 0.032 4.384 4.350 0.002 0.000 0.265 206 T C 1.210 175.952 174.700 0.070 0.000 1.111 206 T CA 0.475 62.600 62.100 0.043 0.000 1.118 206 T CB -0.109 68.802 68.868 0.071 0.000 0.909 206 T HN 0.311 nan 8.240 nan 0.000 0.501 207 L N -0.188 121.083 121.223 0.080 0.000 4.696 207 L HA -0.147 4.195 4.340 0.002 0.000 0.425 207 L C -0.335 176.680 176.870 0.241 0.000 1.115 207 L CA 0.770 55.692 54.840 0.137 0.000 0.996 207 L CB -2.864 39.241 42.059 0.077 0.000 2.077 207 L HN 0.367 nan 8.230 nan 0.000 0.792 208 T N 0.768 115.479 114.554 0.262 0.000 2.801 208 T HA 0.500 4.851 4.350 0.002 0.000 0.306 208 T C -2.213 172.578 174.700 0.152 0.000 1.020 208 T CA -1.125 61.082 62.100 0.178 0.000 0.948 208 T CB 1.601 70.533 68.868 0.106 0.000 0.962 208 T HN -0.107 nan 8.240 nan 0.000 0.465 209 P HA 0.170 nan 4.420 nan 0.000 0.275 209 P C 0.853 178.045 177.300 -0.181 0.000 1.228 209 P CA -0.403 62.428 63.100 -0.448 0.000 0.786 209 P CB 0.701 32.140 31.700 -0.434 0.000 0.927 210 S N 1.032 116.654 115.700 -0.130 0.000 2.406 210 S HA -0.038 4.434 4.470 0.002 0.000 0.228 210 S C 0.525 174.940 174.600 -0.310 0.000 1.020 210 S CA 0.790 58.970 58.200 -0.035 0.000 0.965 210 S CB -0.622 62.693 63.200 0.191 0.000 0.798 210 S HN 0.521 nan 8.310 nan 0.000 0.488 211 H N -0.549 118.417 119.070 -0.173 0.000 3.012 211 H HA 0.584 5.142 4.556 0.002 0.000 0.367 211 H C -1.399 173.836 175.328 -0.156 0.000 1.211 211 H CA -0.966 54.990 56.048 -0.153 0.000 1.139 211 H CB 1.747 31.408 29.762 -0.168 0.000 1.838 211 H HN 0.132 nan 8.280 nan 0.000 0.550 212 I N 2.590 123.157 120.570 -0.006 0.000 2.497 212 I HA 0.219 4.390 4.170 0.002 0.000 0.284 212 I C -0.383 175.716 176.117 -0.031 0.000 1.060 212 I CA -0.947 60.340 61.300 -0.021 0.000 1.071 212 I CB 1.979 39.946 38.000 -0.055 0.000 1.216 212 I HN 0.226 nan 8.210 nan 0.000 0.442 213 V N 2.011 121.960 119.914 0.059 0.000 2.680 213 V HA 0.612 4.733 4.120 0.002 0.000 0.309 213 V C -0.685 175.567 176.094 0.265 0.000 1.052 213 V CA -0.694 61.636 62.300 0.050 0.000 0.908 213 V CB 2.093 33.941 31.823 0.042 0.000 1.001 213 V HN 0.335 nan 8.190 nan 0.000 0.431 214 F N 3.156 123.123 119.950 0.029 0.000 2.427 214 F HA 0.494 5.022 4.527 0.002 0.000 0.352 214 F C 1.201 177.040 175.800 0.065 0.000 1.100 214 F CA -0.480 57.545 58.000 0.042 0.000 1.191 214 F CB 0.064 39.059 39.000 -0.007 0.000 1.128 214 F HN 0.856 nan 8.300 nan 0.000 0.533 215 N N 1.606 120.500 118.700 0.323 0.000 2.735 215 N HA -0.185 4.556 4.740 0.002 0.000 0.248 215 N C 0.942 176.468 175.510 0.026 0.000 1.083 215 N CA 1.323 54.465 53.050 0.154 0.000 0.703 215 N CB -1.262 37.288 38.487 0.107 0.000 1.005 215 N HN 1.068 nan 8.380 nan 0.000 0.550 216 G N -1.430 107.353 108.800 -0.028 0.000 2.194 216 G HA2 -0.319 3.643 3.960 0.002 0.000 0.236 216 G HA3 -0.319 3.643 3.960 0.002 0.000 0.236 216 G C -0.137 174.700 174.900 -0.106 0.000 0.987 216 G CA 0.729 45.730 45.100 -0.164 0.000 0.635 216 G HN 0.944 nan 8.290 nan 0.000 0.520 217 K N -1.085 119.288 120.400 -0.045 0.000 2.610 217 K HA 0.626 4.947 4.320 0.002 0.000 0.278 217 K C -0.441 176.132 176.600 -0.044 0.000 0.964 217 K CA -0.940 55.311 56.287 -0.060 0.000 0.859 217 K CB 1.510 33.972 32.500 -0.063 0.000 1.434 217 K HN 0.390 nan 8.250 nan 0.000 0.410 218 V N 1.996 121.879 119.914 -0.050 0.000 2.617 218 V HA 0.177 4.298 4.120 0.002 0.000 0.304 218 V C 1.538 177.589 176.094 -0.071 0.000 1.040 218 V CA 1.775 64.036 62.300 -0.064 0.000 1.149 218 V CB 0.124 31.928 31.823 -0.032 0.000 0.914 218 V HN 1.117 nan 8.190 nan 0.000 0.487 219 G N 3.752 112.486 108.800 -0.110 0.000 2.168 219 G HA2 -0.250 3.712 3.960 0.002 0.000 0.263 219 G HA3 -0.250 3.712 3.960 0.002 0.000 0.263 219 G C 1.020 175.880 174.900 -0.067 0.000 0.977 219 G CA 0.578 45.614 45.100 -0.108 0.000 0.659 219 G HN 1.447 nan 8.290 nan 0.000 0.533 220 A N -0.405 122.394 122.820 -0.035 0.000 1.927 220 A HA 0.144 4.465 4.320 0.002 0.000 0.220 220 A C 1.865 179.453 177.584 0.006 0.000 1.185 220 A CA 1.724 53.760 52.037 -0.001 0.000 0.639 220 A CB -0.191 18.828 19.000 0.031 0.000 0.820 220 A HN 1.000 nan 8.150 nan 0.000 0.451 221 L N 0.866 122.094 121.223 0.008 0.000 3.073 221 L HA 0.217 4.559 4.340 0.002 0.000 0.242 221 L C 0.308 177.148 176.870 -0.051 0.000 1.317 221 L CA -0.016 54.829 54.840 0.008 0.000 1.081 221 L CB -0.364 41.745 42.059 0.084 0.000 1.456 221 L HN 0.497 nan 8.230 nan 0.000 0.525 222 T N -4.375 110.139 114.554 -0.066 0.000 2.887 222 T HA 0.799 5.150 4.350 0.002 0.000 0.292 222 T C 0.611 175.344 174.700 0.055 0.000 1.087 222 T CA 0.056 62.129 62.100 -0.045 0.000 1.009 222 T CB 2.651 71.392 68.868 -0.212 0.000 1.203 222 T HN 0.322 nan 8.240 nan 0.000 0.518 223 G N 1.245 110.125 108.800 0.133 0.000 2.561 223 G HA2 -0.086 3.876 3.960 0.002 0.000 0.289 223 G HA3 -0.086 3.876 3.960 0.002 0.000 0.289 223 G C 1.276 176.215 174.900 0.065 0.000 1.169 223 G CA 1.108 46.262 45.100 0.090 0.000 0.980 223 G HN 1.887 nan 8.290 nan 0.000 0.550 224 A N -0.312 122.535 122.820 0.045 0.000 2.070 224 A HA 0.065 4.386 4.320 0.002 0.000 0.220 224 A C 1.831 179.436 177.584 0.035 0.000 1.159 224 A CA 2.178 54.238 52.037 0.038 0.000 0.656 224 A CB -0.304 18.714 19.000 0.030 0.000 0.800 224 A HN 0.613 nan 8.150 nan 0.000 0.453 225 N N 0.041 118.760 118.700 0.031 0.000 2.235 225 N HA 0.272 5.013 4.740 0.002 0.000 0.209 225 N C 0.332 175.849 175.510 0.011 0.000 1.122 225 N CA 0.597 53.660 53.050 0.021 0.000 0.845 225 N CB 0.179 38.676 38.487 0.016 0.000 1.004 225 N HN 0.438 nan 8.380 nan 0.000 0.499 226 A N 0.892 123.730 122.820 0.031 0.000 2.483 226 A HA 0.235 4.557 4.320 0.002 0.000 0.238 226 A C 0.726 178.282 177.584 -0.047 0.000 1.070 226 A CA -0.160 51.896 52.037 0.033 0.000 0.770 226 A CB 0.235 19.296 19.000 0.103 0.000 1.008 226 A HN 0.258 nan 8.150 nan 0.000 0.497 227 L N 1.126 122.263 121.223 -0.143 0.000 2.473 227 L HA 0.386 4.727 4.340 0.002 0.000 0.268 227 L C 1.010 177.780 176.870 -0.166 0.000 1.215 227 L CA 0.113 54.721 54.840 -0.385 0.000 0.823 227 L CB 0.394 42.039 42.059 -0.690 0.000 1.099 227 L HN 0.928 nan 8.230 nan 0.000 0.483 228 T N -0.943 113.572 114.554 -0.065 0.000 2.906 228 T HA 0.876 5.228 4.350 0.002 0.000 0.295 228 T C -0.626 174.123 174.700 0.081 0.000 1.061 228 T CA -0.509 61.603 62.100 0.021 0.000 1.000 228 T CB 2.407 71.312 68.868 0.061 0.000 1.103 228 T HN 0.890 nan 8.240 nan 0.000 0.486 229 A N 1.452 124.226 122.820 -0.076 0.000 2.493 229 A HA 0.899 5.221 4.320 0.002 0.000 0.300 229 A C -1.547 175.957 177.584 -0.135 0.000 1.152 229 A CA -1.185 50.796 52.037 -0.093 0.000 0.643 229 A CB 1.317 20.188 19.000 -0.215 0.000 1.316 229 A HN 1.263 nan 8.150 nan 0.000 0.469 230 K N -0.207 120.155 120.400 -0.063 0.000 2.443 230 K HA 0.743 5.064 4.320 0.002 0.000 0.251 230 K C -1.000 175.632 176.600 0.052 0.000 0.972 230 K CA -0.861 55.418 56.287 -0.014 0.000 0.833 230 K CB 1.778 34.294 32.500 0.027 0.000 1.317 230 K HN 0.418 nan 8.250 nan 0.000 0.441 231 V N 1.813 121.776 119.914 0.082 0.000 2.644 231 V HA 0.110 4.232 4.120 0.002 0.000 0.305 231 V C 1.438 177.588 176.094 0.092 0.000 1.053 231 V CA 1.982 64.357 62.300 0.124 0.000 1.186 231 V CB -0.064 31.822 31.823 0.106 0.000 0.895 231 V HN 1.145 nan 8.190 nan 0.000 0.490 232 G N 3.461 112.312 108.800 0.086 0.000 2.195 232 G HA2 -0.230 3.731 3.960 0.002 0.000 0.246 232 G HA3 -0.230 3.731 3.960 0.002 0.000 0.246 232 G C 0.164 175.102 174.900 0.064 0.000 0.984 232 G CA 0.276 45.407 45.100 0.052 0.000 0.633 232 G HN 0.750 nan 8.290 nan 0.000 0.525 233 E N 0.924 121.189 120.200 0.107 0.000 2.266 233 E HA 0.570 4.921 4.350 0.002 0.000 0.277 233 E C -0.448 176.227 176.600 0.123 0.000 1.018 233 E CA -0.220 56.252 56.400 0.121 0.000 0.840 233 E CB 0.701 30.482 29.700 0.135 0.000 1.082 233 E HN 0.091 nan 8.360 nan 0.000 0.395 234 T N 3.415 118.010 114.554 0.069 0.000 2.749 234 T HA 0.323 4.674 4.350 0.002 0.000 0.287 234 T C -0.470 174.291 174.700 0.103 0.000 0.970 234 T CA -0.715 61.386 62.100 0.002 0.000 0.980 234 T CB 0.772 69.553 68.868 -0.145 0.000 0.924 234 T HN 0.363 nan 8.240 nan 0.000 0.456 235 V N 2.562 122.560 119.914 0.139 0.000 2.547 235 V HA 0.757 4.878 4.120 0.002 0.000 0.299 235 V C -0.324 175.830 176.094 0.100 0.000 1.040 235 V CA -1.247 61.157 62.300 0.174 0.000 0.913 235 V CB 1.344 33.367 31.823 0.334 0.000 0.992 235 V HN 0.689 nan 8.190 nan 0.000 0.449 236 L N 5.509 126.726 121.223 -0.010 0.000 2.265 236 L HA 0.586 4.927 4.340 0.002 0.000 0.288 236 L C -0.567 176.269 176.870 -0.057 0.000 1.058 236 L CA -0.023 54.730 54.840 -0.145 0.000 0.809 236 L CB 0.731 42.390 42.059 -0.667 0.000 1.179 236 L HN 0.731 nan 8.230 nan 0.000 0.429 237 L N 7.108 128.342 121.223 0.019 0.000 2.277 237 L HA 0.467 4.809 4.340 0.002 0.000 0.284 237 L C -0.380 176.550 176.870 0.100 0.000 1.028 237 L CA -0.381 54.478 54.840 0.031 0.000 0.835 237 L CB 0.990 43.011 42.059 -0.063 0.000 1.215 237 L HN 0.558 nan 8.230 nan 0.000 0.425 238 I N 2.476 123.075 120.570 0.047 0.000 2.395 238 I HA 0.184 4.355 4.170 0.002 0.000 0.289 238 I C -0.215 175.952 176.117 0.084 0.000 1.023 238 I CA -0.111 61.225 61.300 0.061 0.000 1.350 238 I CB 0.698 38.691 38.000 -0.012 0.000 1.409 238 I HN 0.553 nan 8.210 nan 0.000 0.507 239 H N 4.534 123.631 119.070 0.046 0.000 2.906 239 H HA 0.406 4.963 4.556 0.002 0.000 0.324 239 H C -0.717 174.573 175.328 -0.064 0.000 0.973 239 H CA -0.485 55.566 56.048 0.005 0.000 1.321 239 H CB 1.125 30.951 29.762 0.106 0.000 1.535 239 H HN 0.652 nan 8.280 nan 0.000 0.518 240 S N 4.430 120.071 115.700 -0.098 0.000 2.509 240 S HA 0.434 4.905 4.470 0.002 0.000 0.297 240 S C -0.556 173.942 174.600 -0.169 0.000 1.118 240 S CA -0.977 57.148 58.200 -0.124 0.000 1.074 240 S CB 2.221 65.297 63.200 -0.206 0.000 1.038 240 S HN 0.632 nan 8.310 nan 0.000 0.498 241 Q N 0.877 120.583 119.800 -0.156 0.000 2.483 241 Q HA 0.467 4.808 4.340 0.002 0.000 0.245 241 Q C 0.032 175.920 176.000 -0.186 0.000 0.902 241 Q CA -0.405 55.279 55.803 -0.199 0.000 0.767 241 Q CB 1.485 30.154 28.738 -0.115 0.000 1.341 241 Q HN 0.952 nan 8.270 nan 0.000 0.453 242 A N 2.998 125.672 122.820 -0.242 0.000 2.167 242 A HA -0.025 4.296 4.320 0.002 0.000 0.214 242 A C 1.230 178.726 177.584 -0.146 0.000 1.151 242 A CA 1.427 53.347 52.037 -0.194 0.000 0.735 242 A CB 0.177 19.041 19.000 -0.227 0.000 0.802 242 A HN 0.596 nan 8.150 nan 0.000 0.467 243 N N -1.717 116.919 118.700 -0.108 0.000 2.266 243 N HA 0.147 4.888 4.740 0.002 0.000 0.217 243 N C 0.172 175.677 175.510 -0.009 0.000 1.211 243 N CA 0.038 53.062 53.050 -0.044 0.000 0.881 243 N CB 0.539 39.031 38.487 0.008 0.000 1.153 243 N HN 0.330 nan 8.380 nan 0.000 0.489 244 R N 0.179 120.663 120.500 -0.027 0.000 2.668 244 R HA 0.239 4.580 4.340 0.002 0.000 0.272 244 R C -1.567 174.693 176.300 -0.066 0.000 1.019 244 R CA -0.627 55.469 56.100 -0.006 0.000 0.894 244 R CB 0.977 31.305 30.300 0.046 0.000 1.228 244 R HN 0.029 nan 8.270 nan 0.000 0.460 245 D N 1.292 121.649 120.400 -0.071 0.000 2.399 245 D HA 0.140 4.781 4.640 0.002 0.000 0.241 245 D C -0.141 176.058 176.300 -0.168 0.000 1.133 245 D CA 0.656 54.526 54.000 -0.216 0.000 0.890 245 D CB 1.672 42.412 40.800 -0.100 0.000 1.201 245 D HN 0.409 nan 8.370 nan 0.000 0.432 246 T N -0.314 114.054 114.554 -0.309 0.000 2.841 246 T HA 0.577 4.929 4.350 0.002 0.000 0.296 246 T C -1.380 173.188 174.700 -0.220 0.000 1.166 246 T CA -0.984 61.003 62.100 -0.187 0.000 1.007 246 T CB 1.129 69.920 68.868 -0.128 0.000 1.253 246 T HN 0.525 nan 8.240 nan 0.000 0.511 247 R N 1.784 122.193 120.500 -0.152 0.000 2.734 247 R HA 0.401 4.742 4.340 0.002 0.000 0.268 247 R C -3.190 172.896 176.300 -0.357 0.000 1.785 247 R CA -1.762 54.267 56.100 -0.119 0.000 1.461 247 R CB 0.700 31.055 30.300 0.092 0.000 1.308 247 R HN 0.312 nan 8.270 nan 0.000 0.586 248 P HA 0.032 nan 4.420 nan 0.000 0.269 248 P C -1.025 175.593 177.300 -1.138 0.000 1.209 248 P CA 0.197 62.674 63.100 -1.039 0.000 0.776 248 P CB 0.449 31.379 31.700 -1.283 0.000 0.876 249 H N 1.073 119.628 119.070 -0.858 0.000 3.085 249 H HA 0.580 5.137 4.556 0.002 0.000 0.356 249 H C -2.002 173.257 175.328 -0.116 0.000 1.178 249 H CA -0.833 54.930 56.048 -0.475 0.000 1.214 249 H CB 0.809 30.495 29.762 -0.125 0.000 1.881 249 H HN 0.193 nan 8.280 nan 0.000 0.538 250 L N 6.009 126.937 121.223 -0.490 0.000 2.294 250 L HA 0.465 4.807 4.340 0.002 0.000 0.283 250 L C -1.014 175.629 176.870 -0.377 0.000 1.015 250 L CA -0.337 54.419 54.840 -0.139 0.000 0.831 250 L CB 0.468 42.511 42.059 -0.027 0.000 1.217 250 L HN 0.644 nan 8.230 nan 0.000 0.420 251 I N 6.343 126.939 120.570 0.043 0.000 2.587 251 I HA 0.219 4.390 4.170 0.002 0.000 0.284 251 I C 1.452 177.653 176.117 0.140 0.000 1.134 251 I CA 0.814 62.227 61.300 0.188 0.000 1.410 251 I CB 0.174 38.337 38.000 0.272 0.000 1.392 251 I HN 0.939 nan 8.210 nan 0.000 0.545 252 G N 4.162 113.006 108.800 0.072 0.000 2.162 252 G HA2 -0.174 3.787 3.960 0.002 0.000 0.260 252 G HA3 -0.174 3.787 3.960 0.002 0.000 0.260 252 G C 0.303 175.297 174.900 0.156 0.000 0.976 252 G CA 0.000 45.140 45.100 0.067 0.000 0.655 252 G HN 1.033 nan 8.290 nan 0.000 0.533 253 G N -1.706 107.053 108.800 -0.069 0.000 3.222 253 G HA2 0.794 4.755 3.960 0.002 0.000 0.263 253 G HA3 0.794 4.755 3.960 0.002 0.000 0.263 253 G C -0.982 173.402 174.900 -0.860 0.000 1.312 253 G CA -0.309 44.557 45.100 -0.389 0.000 0.934 253 G HN 0.599 nan 8.290 nan 0.000 0.577 254 H N -2.542 116.104 119.070 -0.707 0.000 2.960 254 H HA 0.534 5.091 4.556 0.002 0.000 0.323 254 H C 0.063 175.215 175.328 -0.294 0.000 1.326 254 H CA -0.130 55.746 56.048 -0.287 0.000 1.124 254 H CB 1.795 31.491 29.762 -0.110 0.000 1.853 254 H HN 0.785 nan 8.280 nan 0.000 0.536 255 G N 0.457 109.233 108.800 -0.039 0.000 2.546 255 G HA2 0.083 4.044 3.960 0.002 0.000 0.320 255 G HA3 0.083 4.044 3.960 0.002 0.000 0.320 255 G C -0.108 174.629 174.900 -0.272 0.000 0.984 255 G CA -0.326 44.501 45.100 -0.455 0.000 1.183 255 G HN 0.579 nan 8.290 nan 0.000 0.443 256 D N 1.985 122.305 120.400 -0.133 0.000 2.104 256 D HA -0.074 4.567 4.640 0.002 0.000 0.194 256 D C 0.035 175.881 176.300 -0.757 0.000 0.994 256 D CA 1.281 55.075 54.000 -0.343 0.000 0.830 256 D CB 0.193 40.871 40.800 -0.202 0.000 0.959 256 D HN 0.596 nan 8.370 nan 0.000 0.452 257 W N -0.448 120.710 121.300 -0.237 0.000 2.830 257 W HA 0.489 5.150 4.660 0.002 0.000 0.335 257 W C -1.240 174.981 176.519 -0.497 0.000 1.043 257 W CA -0.742 56.366 57.345 -0.396 0.000 1.239 257 W CB 1.694 30.933 29.460 -0.367 0.000 1.378 257 W HN -0.458 nan 8.180 nan 0.000 0.456 258 V N 2.854 122.541 119.914 -0.377 0.000 2.638 258 V HA 0.391 4.513 4.120 0.002 0.000 0.306 258 V C -0.824 175.077 176.094 -0.320 0.000 1.052 258 V CA -0.922 61.150 62.300 -0.379 0.000 0.885 258 V CB 1.847 33.306 31.823 -0.607 0.000 0.999 258 V HN 0.550 nan 8.190 nan 0.000 0.424 259 W N 4.226 125.527 121.300 0.002 0.000 2.296 259 W HA 0.299 4.960 4.660 0.002 0.000 0.333 259 W C 1.217 177.737 176.519 0.002 0.000 0.931 259 W CA -0.370 56.995 57.345 0.034 0.000 1.538 259 W CB 0.993 30.503 29.460 0.083 0.000 1.417 259 W HN 0.966 nan 8.180 nan 0.000 0.380 260 E N -0.218 120.088 120.200 0.177 0.000 2.150 260 E HA -0.175 4.176 4.350 0.002 0.000 0.193 260 E C 1.637 178.329 176.600 0.153 0.000 0.985 260 E CA 1.812 58.336 56.400 0.207 0.000 0.814 260 E CB -0.199 29.663 29.700 0.271 0.000 0.752 260 E HN 0.177 nan 8.360 nan 0.000 0.466 261 T N -2.955 111.673 114.554 0.122 0.000 3.113 261 T HA 0.273 4.625 4.350 0.002 0.000 0.256 261 T C 1.507 176.177 174.700 -0.050 0.000 1.131 261 T CA 0.235 62.365 62.100 0.050 0.000 1.074 261 T CB 0.200 69.101 68.868 0.054 0.000 0.944 261 T HN 0.468 nan 8.240 nan 0.000 0.516 262 G N 1.649 110.430 108.800 -0.031 0.000 2.160 262 G HA2 -0.191 3.771 3.960 0.002 0.000 0.244 262 G HA3 -0.191 3.771 3.960 0.002 0.000 0.244 262 G C -0.254 174.260 174.900 -0.643 0.000 1.022 262 G CA -0.211 44.731 45.100 -0.263 0.000 0.741 262 G HN 0.544 nan 8.290 nan 0.000 0.508 263 K N -0.109 120.042 120.400 -0.415 0.000 2.559 263 K HA 0.501 4.823 4.320 0.002 0.000 0.249 263 K C 0.337 176.789 176.600 -0.247 0.000 0.958 263 K CA -1.148 54.866 56.287 -0.455 0.000 0.901 263 K CB 0.732 33.098 32.500 -0.223 0.000 1.124 263 K HN -0.004 nan 8.250 nan 0.000 0.437 264 F N 0.766 120.550 119.950 -0.277 0.000 2.604 264 F HA -0.013 4.515 4.527 0.003 0.000 0.298 264 F C 1.961 177.742 175.800 -0.030 0.000 1.131 264 F CA 0.285 58.047 58.000 -0.397 0.000 1.457 264 F CB -0.554 38.144 39.000 -0.503 0.000 1.095 264 F HN 0.611 nan 8.300 nan 0.000 0.574 265 A N -0.642 122.279 122.820 0.168 0.000 2.168 265 A HA -0.053 4.269 4.320 0.002 0.000 0.215 265 A C 1.093 178.784 177.584 0.178 0.000 1.152 265 A CA 0.458 52.586 52.037 0.153 0.000 0.716 265 A CB -0.627 18.436 19.000 0.105 0.000 0.794 265 A HN 0.185 nan 8.150 nan 0.000 0.465 266 N N 0.981 119.826 118.700 0.242 0.000 2.487 266 N HA 0.329 5.071 4.740 0.002 0.000 0.292 266 N C -3.020 172.674 175.510 0.306 0.000 1.108 266 N CA -1.456 51.734 53.050 0.234 0.000 0.956 266 N CB 0.750 39.362 38.487 0.208 0.000 1.176 266 N HN 0.082 nan 8.380 nan 0.000 0.484 267 P HA 0.158 nan 4.420 nan 0.000 0.268 267 P C -2.471 174.782 177.300 -0.080 0.000 1.204 267 P CA -0.775 62.365 63.100 0.067 0.000 0.768 267 P CB -0.058 31.663 31.700 0.035 0.000 0.842 268 P HA 0.187 nan 4.420 nan 0.000 0.276 268 P C -0.346 176.852 177.300 -0.170 0.000 1.252 268 P CA -0.204 62.474 63.100 -0.704 0.000 0.802 268 P CB 0.945 31.842 31.700 -1.339 0.000 1.035 269 Q N 0.443 120.140 119.800 -0.171 0.000 2.227 269 Q HA 0.362 4.704 4.340 0.002 0.000 0.245 269 Q C 0.359 176.246 176.000 -0.188 0.000 0.926 269 Q CA -0.606 55.144 55.803 -0.089 0.000 0.895 269 Q CB 1.451 30.136 28.738 -0.088 0.000 1.230 269 Q HN 0.464 nan 8.270 nan 0.000 0.450 270 R N 0.250 120.552 120.500 -0.330 0.000 2.787 270 R HA 0.413 4.754 4.340 0.002 0.000 0.271 270 R C -0.777 175.278 176.300 -0.408 0.000 0.993 270 R CA -0.639 55.060 56.100 -0.668 0.000 0.993 270 R CB 1.074 30.676 30.300 -1.163 0.000 1.155 270 R HN 0.533 nan 8.270 nan 0.000 0.486 271 D N 0.093 120.246 120.400 -0.412 0.000 3.090 271 D HA -0.137 4.505 4.640 0.002 0.000 0.215 271 D C -0.286 175.972 176.300 -0.069 0.000 1.140 271 D CA 0.816 54.653 54.000 -0.271 0.000 0.937 271 D CB -0.988 39.648 40.800 -0.272 0.000 1.108 271 D HN 0.481 nan 8.370 nan 0.000 0.420 272 L N 1.221 122.421 121.223 -0.037 0.000 2.485 272 L HA 0.014 4.356 4.340 0.002 0.000 0.275 272 L C 2.239 179.298 176.870 0.315 0.000 1.207 272 L CA 0.493 55.410 54.840 0.128 0.000 0.855 272 L CB 0.451 42.590 42.059 0.133 0.000 1.114 272 L HN 0.148 nan 8.230 nan 0.000 0.485 273 E N 0.819 121.203 120.200 0.306 0.000 2.102 273 E HA 0.017 4.368 4.350 0.002 0.000 0.190 273 E C -0.161 176.673 176.600 0.389 0.000 0.971 273 E CA 0.511 57.092 56.400 0.300 0.000 0.821 273 E CB 0.273 30.097 29.700 0.207 0.000 0.777 273 E HN 0.604 nan 8.360 nan 0.000 0.460 274 T N 0.683 115.433 114.554 0.325 0.000 2.952 274 T HA 0.430 4.782 4.350 0.002 0.000 0.305 274 T C -1.524 173.371 174.700 0.326 0.000 1.064 274 T CA -0.885 61.318 62.100 0.171 0.000 1.008 274 T CB 1.125 69.986 68.868 -0.013 0.000 1.078 274 T HN 0.391 nan 8.240 nan 0.000 0.459 275 W N 1.544 122.896 121.300 0.088 0.000 2.958 275 W HA 0.888 5.549 4.660 0.002 0.000 0.339 275 W C -1.585 175.034 176.519 0.167 0.000 1.174 275 W CA -1.415 55.992 57.345 0.104 0.000 1.064 275 W CB 0.721 30.230 29.460 0.082 0.000 1.471 275 W HN 0.490 nan 8.180 nan 0.000 0.599 276 F N 2.672 122.738 119.950 0.194 0.000 2.536 276 F HA 0.511 5.040 4.527 0.002 0.000 0.322 276 F C -1.097 174.750 175.800 0.078 0.000 1.144 276 F CA -1.939 56.094 58.000 0.055 0.000 0.924 276 F CB 0.920 39.951 39.000 0.052 0.000 1.181 276 F HN 0.141 nan 8.300 nan 0.000 0.438 277 I N 6.153 126.460 120.570 -0.438 0.000 2.330 277 I HA 0.354 4.525 4.170 0.002 0.000 0.289 277 I C 0.122 175.842 176.117 -0.662 0.000 1.001 277 I CA -0.647 60.436 61.300 -0.362 0.000 1.193 277 I CB 1.233 39.108 38.000 -0.207 0.000 1.345 277 I HN 0.527 nan 8.210 nan 0.000 0.461 278 R N 3.495 123.725 120.500 -0.450 0.000 2.489 278 R HA 0.306 4.648 4.340 0.002 0.000 0.287 278 R C 0.845 177.029 176.300 -0.193 0.000 1.053 278 R CA -0.190 55.710 56.100 -0.334 0.000 1.036 278 R CB 0.318 30.576 30.300 -0.070 0.000 0.966 278 R HN 0.820 nan 8.270 nan 0.000 0.432 279 G N 0.917 109.625 108.800 -0.154 0.000 2.178 279 G HA2 0.281 4.242 3.960 0.002 0.000 0.244 279 G HA3 0.281 4.242 3.960 0.002 0.000 0.244 279 G C 0.858 175.745 174.900 -0.022 0.000 1.213 279 G CA 0.273 45.326 45.100 -0.078 0.000 0.912 279 G HN 0.841 nan 8.290 nan 0.000 0.474 280 G N 0.345 109.139 108.800 -0.010 0.000 2.140 280 G HA2 0.138 4.099 3.960 0.002 0.000 0.211 280 G HA3 0.138 4.099 3.960 0.002 0.000 0.211 280 G C 0.336 175.330 174.900 0.157 0.000 1.013 280 G CA 0.700 45.865 45.100 0.108 0.000 0.705 280 G HN 2.243 nan 8.290 nan 0.000 0.508 281 S N -1.712 114.002 115.700 0.023 0.000 2.625 281 S HA 0.956 5.427 4.470 0.002 0.000 0.271 281 S C -0.477 174.091 174.600 -0.053 0.000 1.161 281 S CA 0.206 58.416 58.200 0.016 0.000 0.820 281 S CB 1.988 65.190 63.200 0.004 0.000 1.137 281 S HN 2.002 nan 8.310 nan 0.000 0.470 282 A N 0.252 123.031 122.820 -0.068 0.000 2.343 282 A HA 0.923 5.244 4.320 0.002 0.000 0.316 282 A C 0.228 177.773 177.584 -0.065 0.000 1.104 282 A CA -0.333 51.664 52.037 -0.065 0.000 0.768 282 A CB 1.014 19.960 19.000 -0.090 0.000 1.213 282 A HN 1.584 nan 8.150 nan 0.000 0.456 283 G N -0.198 108.622 108.800 0.035 0.000 2.644 283 G HA2 0.825 4.787 3.960 0.002 0.000 0.307 283 G HA3 0.825 4.787 3.960 0.002 0.000 0.307 283 G C -0.611 174.384 174.900 0.159 0.000 1.250 283 G CA -0.181 44.975 45.100 0.093 0.000 0.996 283 G HN 1.764 nan 8.290 nan 0.000 0.489 284 A N -1.076 121.878 122.820 0.223 0.000 2.427 284 A HA 0.876 5.197 4.320 0.002 0.000 0.298 284 A C -0.429 177.324 177.584 0.282 0.000 1.036 284 A CA -0.010 52.187 52.037 0.267 0.000 0.701 284 A CB 1.537 20.729 19.000 0.320 0.000 1.250 284 A HN 2.040 nan 8.150 nan 0.000 0.412 285 A N 2.156 125.071 122.820 0.157 0.000 2.371 285 A HA 0.781 5.103 4.320 0.002 0.000 0.311 285 A C -0.974 176.652 177.584 0.070 0.000 1.068 285 A CA -0.428 51.582 52.037 -0.045 0.000 0.744 285 A CB 0.898 19.678 19.000 -0.365 0.000 1.239 285 A HN 0.848 nan 8.150 nan 0.000 0.435 286 L N 1.923 123.204 121.223 0.097 0.000 2.309 286 L HA 0.579 4.920 4.340 0.002 0.000 0.282 286 L C -0.995 175.930 176.870 0.092 0.000 1.036 286 L CA -0.640 54.278 54.840 0.130 0.000 0.806 286 L CB 1.484 43.684 42.059 0.235 0.000 1.220 286 L HN 0.776 nan 8.230 nan 0.000 0.429 287 Y N 1.190 121.418 120.300 -0.119 0.000 2.433 287 Y HA 0.393 4.944 4.550 0.002 0.000 0.337 287 Y C -0.647 175.079 175.900 -0.290 0.000 1.026 287 Y CA -0.829 57.121 58.100 -0.249 0.000 1.037 287 Y CB 2.166 40.392 38.460 -0.390 0.000 1.245 287 Y HN 0.454 nan 8.280 nan 0.000 0.443 288 T N 7.228 121.252 114.554 -0.883 0.000 2.743 288 T HA 0.378 4.729 4.350 0.002 0.000 0.292 288 T C -0.653 173.445 174.700 -1.004 0.000 0.972 288 T CA -0.249 61.458 62.100 -0.656 0.000 0.967 288 T CB -0.284 68.379 68.868 -0.342 0.000 0.926 288 T HN 0.349 nan 8.240 nan 0.000 0.459 289 F N 2.709 122.383 119.950 -0.460 0.000 2.529 289 F HA 0.208 4.737 4.527 0.002 0.000 0.365 289 F C 1.758 177.469 175.800 -0.148 0.000 1.102 289 F CA 0.102 57.940 58.000 -0.270 0.000 1.271 289 F CB 0.780 39.735 39.000 -0.075 0.000 1.120 289 F HN 0.478 nan 8.300 nan 0.000 0.579 290 K N 1.240 121.705 120.400 0.108 0.000 2.425 290 K HA 0.154 4.476 4.320 0.002 0.000 0.201 290 K C -0.035 176.616 176.600 0.085 0.000 1.128 290 K CA 0.120 56.442 56.287 0.059 0.000 1.000 290 K CB 0.700 33.199 32.500 -0.002 0.000 0.961 290 K HN 0.532 nan 8.250 nan 0.000 0.555 291 Q N 1.160 121.103 119.800 0.237 0.000 2.394 291 Q HA 0.378 4.719 4.340 0.002 0.000 0.273 291 Q C -2.653 173.585 176.000 0.398 0.000 1.089 291 Q CA -2.114 53.801 55.803 0.187 0.000 0.812 291 Q CB 2.375 31.146 28.738 0.054 0.000 1.353 291 Q HN -0.025 nan 8.270 nan 0.000 0.438 292 P HA 0.538 nan 4.420 nan 0.000 0.276 292 P C -0.106 177.408 177.300 0.357 0.000 1.261 292 P CA 0.188 63.484 63.100 0.328 0.000 0.800 292 P CB 1.171 33.026 31.700 0.260 0.000 1.066 293 G N -1.401 107.553 108.800 0.256 0.000 2.347 293 G HA2 0.104 4.065 3.960 0.002 0.000 0.341 293 G HA3 0.104 4.065 3.960 0.002 0.000 0.341 293 G C -1.733 173.258 174.900 0.153 0.000 1.287 293 G CA -0.663 44.522 45.100 0.142 0.000 0.984 293 G HN 0.391 nan 8.290 nan 0.000 0.526 294 V N 1.300 121.239 119.914 0.042 0.000 2.333 294 V HA 0.545 4.667 4.120 0.002 0.000 0.274 294 V C -0.419 175.698 176.094 0.038 0.000 1.028 294 V CA -0.593 61.746 62.300 0.065 0.000 0.851 294 V CB 0.374 32.169 31.823 -0.048 0.000 1.000 294 V HN 0.566 nan 8.190 nan 0.000 0.456 295 Y N 2.466 122.819 120.300 0.089 0.000 2.354 295 Y HA 0.689 5.241 4.550 0.002 0.000 0.322 295 Y C 0.649 176.655 175.900 0.177 0.000 1.253 295 Y CA -0.473 57.723 58.100 0.160 0.000 1.272 295 Y CB 1.281 39.897 38.460 0.260 0.000 1.255 295 Y HN 0.667 nan 8.280 nan 0.000 0.500 296 A N 1.767 124.805 122.820 0.363 0.000 2.324 296 A HA 0.563 4.884 4.320 0.002 0.000 0.330 296 A C -2.036 175.783 177.584 0.392 0.000 1.165 296 A CA -0.538 51.722 52.037 0.373 0.000 0.813 296 A CB 0.365 19.523 19.000 0.262 0.000 1.197 296 A HN 0.657 nan 8.150 nan 0.000 0.484 297 Y N 3.427 123.870 120.300 0.238 0.000 2.328 297 Y HA 0.593 5.144 4.550 0.002 0.000 0.333 297 Y C -1.100 174.972 175.900 0.286 0.000 0.958 297 Y CA -1.429 56.803 58.100 0.220 0.000 1.167 297 Y CB 1.264 39.855 38.460 0.218 0.000 1.151 297 Y HN 0.795 nan 8.280 nan 0.000 0.470 298 L N 3.082 124.164 121.223 -0.235 0.000 2.568 298 L HA 0.551 4.892 4.340 0.002 0.000 0.257 298 L C -1.227 175.519 176.870 -0.206 0.000 1.024 298 L CA -1.319 53.416 54.840 -0.175 0.000 0.854 298 L CB 1.203 43.109 42.059 -0.254 0.000 1.460 298 L HN 0.569 nan 8.230 nan 0.000 0.409 299 N N 0.649 119.267 118.700 -0.136 0.000 2.431 299 N HA 0.024 4.765 4.740 0.002 0.000 0.265 299 N C 0.161 175.601 175.510 -0.117 0.000 1.184 299 N CA 0.296 53.273 53.050 -0.121 0.000 0.943 299 N CB 0.169 38.618 38.487 -0.063 0.000 1.080 299 N HN 0.805 nan 8.380 nan 0.000 0.477 300 H N 3.140 122.119 119.070 -0.151 0.000 2.607 300 H HA 0.047 4.604 4.556 0.002 0.000 0.288 300 H C -0.324 174.956 175.328 -0.079 0.000 1.058 300 H CA 0.020 55.989 56.048 -0.131 0.000 1.178 300 H CB -0.133 29.504 29.762 -0.209 0.000 1.340 300 H HN 0.525 nan 8.280 nan 0.000 0.591 301 N N 1.483 120.204 118.700 0.035 0.000 2.439 301 N HA -0.013 4.728 4.740 0.002 0.000 0.243 301 N C 1.146 176.640 175.510 -0.028 0.000 1.088 301 N CA -0.164 52.901 53.050 0.025 0.000 0.940 301 N CB 0.433 38.932 38.487 0.020 0.000 1.180 301 N HN 0.344 nan 8.380 nan 0.000 0.505 302 L N 3.741 124.949 121.223 -0.025 0.000 2.191 302 L HA -0.129 4.213 4.340 0.002 0.000 0.212 302 L C 1.917 178.846 176.870 0.097 0.000 1.103 302 L CA 0.828 55.683 54.840 0.025 0.000 0.769 302 L CB -0.143 41.916 42.059 0.001 0.000 0.908 302 L HN 0.576 nan 8.230 nan 0.000 0.438 303 I N -0.173 120.415 120.570 0.030 0.000 2.142 303 I HA -0.265 3.907 4.170 0.002 0.000 0.240 303 I C 2.446 178.556 176.117 -0.011 0.000 1.078 303 I CA 1.379 62.689 61.300 0.017 0.000 1.343 303 I CB -0.378 37.621 38.000 -0.002 0.000 1.046 303 I HN 0.233 nan 8.210 nan 0.000 0.405 304 E N 1.074 121.253 120.200 -0.035 0.000 2.118 304 E HA -0.250 4.101 4.350 0.002 0.000 0.195 304 E C 2.280 178.797 176.600 -0.138 0.000 0.992 304 E CA 1.432 57.788 56.400 -0.074 0.000 0.804 304 E CB -0.217 29.447 29.700 -0.059 0.000 0.741 304 E HN 0.562 nan 8.360 nan 0.000 0.458 305 A N 0.740 123.460 122.820 -0.166 0.000 1.832 305 A HA -0.104 4.218 4.320 0.002 0.000 0.214 305 A C 1.883 179.261 177.584 -0.343 0.000 1.204 305 A CA 1.074 52.906 52.037 -0.343 0.000 0.606 305 A CB -0.723 18.012 19.000 -0.442 0.000 0.849 305 A HN 0.151 nan 8.150 nan 0.000 0.445 306 F N -0.068 119.792 119.950 -0.150 0.000 2.270 306 F HA 0.010 4.538 4.527 0.002 0.000 0.295 306 F C 2.598 178.338 175.800 -0.100 0.000 1.087 306 F CA 1.292 59.222 58.000 -0.116 0.000 1.365 306 F CB 0.025 38.966 39.000 -0.098 0.000 1.056 306 F HN 0.162 nan 8.300 nan 0.000 0.506 307 E N 0.059 120.305 120.200 0.078 0.000 2.086 307 E HA 0.024 4.376 4.350 0.002 0.000 0.190 307 E C 2.232 178.799 176.600 -0.054 0.000 0.975 307 E CA 0.944 57.349 56.400 0.007 0.000 0.813 307 E CB -0.263 29.434 29.700 -0.005 0.000 0.768 307 E HN 0.369 nan 8.360 nan 0.000 0.457 308 L N -1.081 120.091 121.223 -0.085 0.000 2.554 308 L HA 0.262 4.603 4.340 0.002 0.000 0.225 308 L C 1.282 178.082 176.870 -0.117 0.000 1.104 308 L CA 0.573 55.340 54.840 -0.121 0.000 0.866 308 L CB 0.390 42.379 42.059 -0.116 0.000 1.047 308 L HN 0.256 nan 8.230 nan 0.000 0.468 309 G N 0.082 108.782 108.800 -0.167 0.000 2.183 309 G HA2 -0.156 3.805 3.960 0.002 0.000 0.168 309 G HA3 -0.156 3.805 3.960 0.002 0.000 0.168 309 G C 0.362 175.012 174.900 -0.416 0.000 1.008 309 G CA -0.162 44.805 45.100 -0.221 0.000 0.677 309 G HN 0.291 nan 8.290 nan 0.000 0.498 310 A N 0.183 122.701 122.820 -0.504 0.000 3.091 310 A HA 0.898 5.219 4.320 0.002 0.000 0.264 310 A C 0.652 177.493 177.584 -1.238 0.000 1.673 310 A CA 1.102 52.598 52.037 -0.902 0.000 1.362 310 A CB -0.604 18.133 19.000 -0.437 0.000 1.137 310 A HN 2.105 nan 8.150 nan 0.000 0.617 311 A N 0.208 122.245 122.820 -1.305 0.000 2.566 311 A HA 0.806 5.127 4.320 0.002 0.000 0.297 311 A C -0.116 177.206 177.584 -0.437 0.000 1.059 311 A CA 0.093 51.672 52.037 -0.763 0.000 0.691 311 A CB 0.913 19.527 19.000 -0.642 0.000 1.282 311 A HN 1.535 nan 8.150 nan 0.000 0.401 312 G N -0.150 108.646 108.800 -0.008 0.000 2.798 312 G HA2 0.702 4.664 3.960 0.002 0.000 0.286 312 G HA3 0.702 4.664 3.960 0.002 0.000 0.286 312 G C -1.263 173.699 174.900 0.104 0.000 1.389 312 G CA -0.568 44.556 45.100 0.039 0.000 0.894 312 G HN 0.856 nan 8.290 nan 0.000 0.488 313 H N -1.352 117.798 119.070 0.133 0.000 2.679 313 H HA 0.605 5.163 4.556 0.002 0.000 0.367 313 H C -0.670 174.713 175.328 0.093 0.000 1.162 313 H CA -0.762 55.361 56.048 0.125 0.000 1.181 313 H CB 2.715 32.527 29.762 0.083 0.000 1.693 313 H HN 0.205 nan 8.280 nan 0.000 0.538 314 I N 2.120 122.852 120.570 0.269 0.000 2.439 314 I HA 0.204 4.376 4.170 0.002 0.000 0.285 314 I C -0.616 175.568 176.117 0.112 0.000 1.021 314 I CA -0.636 60.730 61.300 0.109 0.000 1.091 314 I CB 1.849 39.885 38.000 0.060 0.000 1.242 314 I HN 0.337 nan 8.210 nan 0.000 0.439 315 K N 6.114 126.539 120.400 0.041 0.000 2.262 315 K HA 0.567 4.889 4.320 0.002 0.000 0.282 315 K C -1.212 175.371 176.600 -0.028 0.000 1.066 315 K CA -0.403 55.910 56.287 0.044 0.000 0.901 315 K CB 1.214 33.737 32.500 0.040 0.000 1.089 315 K HN 0.423 nan 8.250 nan 0.000 0.476 316 V N 4.867 124.779 119.914 -0.003 0.000 2.384 316 V HA 0.221 4.342 4.120 0.002 0.000 0.287 316 V C -0.195 175.913 176.094 0.023 0.000 1.020 316 V CA -0.944 61.295 62.300 -0.102 0.000 0.850 316 V CB 1.395 33.073 31.823 -0.242 0.000 0.987 316 V HN 0.770 nan 8.190 nan 0.000 0.436 317 E N 2.629 122.832 120.200 0.006 0.000 2.349 317 E HA 0.761 5.112 4.350 0.002 0.000 0.262 317 E C 0.550 177.192 176.600 0.071 0.000 1.088 317 E CA 0.397 56.824 56.400 0.046 0.000 0.899 317 E CB 1.703 31.423 29.700 0.034 0.000 1.044 317 E HN 1.032 nan 8.360 nan 0.000 0.420 318 G N 0.820 109.673 108.800 0.088 0.000 2.346 318 G HA2 -0.017 3.945 3.960 0.002 0.000 0.294 318 G HA3 -0.017 3.945 3.960 0.002 0.000 0.294 318 G C -1.275 173.701 174.900 0.127 0.000 1.294 318 G CA -1.011 44.147 45.100 0.098 0.000 0.962 318 G HN 0.286 nan 8.290 nan 0.000 0.508 319 K N 0.255 120.728 120.400 0.121 0.000 2.185 319 K HA 0.303 4.624 4.320 0.002 0.000 0.269 319 K C 0.076 176.788 176.600 0.186 0.000 0.987 319 K CA -0.650 55.724 56.287 0.145 0.000 0.865 319 K CB 1.524 34.084 32.500 0.100 0.000 1.090 319 K HN 0.522 nan 8.250 nan 0.000 0.450 320 W N 4.068 125.401 121.300 0.055 0.000 2.193 320 W HA -0.001 4.660 4.660 0.002 0.000 0.338 320 W C -0.358 176.194 176.519 0.055 0.000 1.310 320 W CA 0.420 57.800 57.345 0.058 0.000 1.243 320 W CB 0.613 30.100 29.460 0.045 0.000 1.165 320 W HN 0.499 nan 8.180 nan 0.000 0.566 321 N N 4.405 122.653 118.700 -0.754 0.000 2.558 321 N HA 0.033 4.775 4.740 0.002 0.000 0.242 321 N C 0.113 175.296 175.510 -0.544 0.000 0.979 321 N CA -0.126 52.632 53.050 -0.487 0.000 0.931 321 N CB 0.724 38.997 38.487 -0.357 0.000 1.122 321 N HN 0.316 nan 8.380 nan 0.000 0.508 322 D N 1.671 121.985 120.400 -0.143 0.000 2.312 322 D HA -0.106 4.535 4.640 0.002 0.000 0.211 322 D C 1.013 177.317 176.300 0.008 0.000 0.964 322 D CA 0.694 54.729 54.000 0.057 0.000 0.877 322 D CB 0.331 41.232 40.800 0.168 0.000 0.924 322 D HN 0.670 nan 8.370 nan 0.000 0.515 323 D N -0.406 119.968 120.400 -0.044 0.000 2.117 323 D HA -0.067 4.575 4.640 0.002 0.000 0.198 323 D C 2.094 178.367 176.300 -0.046 0.000 0.982 323 D CA 0.735 54.717 54.000 -0.029 0.000 0.828 323 D CB 0.060 40.840 40.800 -0.034 0.000 0.967 323 D HN 0.119 nan 8.370 nan 0.000 0.464 324 L N -0.971 120.186 121.223 -0.111 0.000 2.072 324 L HA 0.073 4.415 4.340 0.002 0.000 0.205 324 L C 1.181 178.014 176.870 -0.061 0.000 1.079 324 L CA 0.541 55.318 54.840 -0.105 0.000 0.752 324 L CB -0.102 41.856 42.059 -0.169 0.000 0.906 324 L HN 0.202 nan 8.230 nan 0.000 0.436 325 M N -0.814 118.738 119.600 -0.080 0.000 2.413 325 M HA 0.346 4.828 4.480 0.002 0.000 0.287 325 M C -1.771 174.732 176.300 0.339 0.000 1.186 325 M CA -0.580 54.799 55.300 0.131 0.000 0.927 325 M CB 2.361 35.094 32.600 0.221 0.000 1.715 325 M HN -0.214 nan 8.290 nan 0.000 0.478 326 K N 2.840 123.415 120.400 0.292 0.000 2.550 326 K HA 0.269 4.591 4.320 0.002 0.000 0.252 326 K C -1.611 175.089 176.600 0.167 0.000 0.943 326 K CA -0.499 55.956 56.287 0.279 0.000 0.806 326 K CB 2.416 35.030 32.500 0.190 0.000 1.289 326 K HN 0.829 nan 8.250 nan 0.000 0.435 327 Q N 5.784 125.653 119.800 0.115 0.000 2.348 327 Q HA 0.080 4.422 4.340 0.002 0.000 0.251 327 Q C 0.729 176.755 176.000 0.044 0.000 1.113 327 Q CA -0.273 55.560 55.803 0.051 0.000 0.902 327 Q CB 0.480 29.215 28.738 -0.004 0.000 1.333 327 Q HN 0.608 nan 8.270 nan 0.000 0.457 328 I N 2.671 123.268 120.570 0.045 0.000 2.286 328 I HA -0.102 4.070 4.170 0.002 0.000 0.245 328 I C 0.329 176.459 176.117 0.022 0.000 1.104 328 I CA 1.479 62.800 61.300 0.036 0.000 1.397 328 I CB -0.367 37.654 38.000 0.036 0.000 1.072 328 I HN 0.526 nan 8.210 nan 0.000 0.417 329 K N 0.631 121.041 120.400 0.016 0.000 2.578 329 K HA 0.571 4.893 4.320 0.002 0.000 0.250 329 K C -0.538 176.063 176.600 0.001 0.000 0.955 329 K CA -0.431 55.861 56.287 0.008 0.000 0.825 329 K CB 2.681 35.185 32.500 0.008 0.000 1.151 329 K HN 0.003 nan 8.250 nan 0.000 0.432 330 A N 3.655 126.471 122.820 -0.006 0.000 2.448 330 A HA 0.261 4.582 4.320 0.002 0.000 0.239 330 A C -2.069 175.508 177.584 -0.011 0.000 1.080 330 A CA -0.730 51.299 52.037 -0.015 0.000 0.779 330 A CB -0.664 18.322 19.000 -0.023 0.000 1.026 330 A HN 0.424 nan 8.150 nan 0.000 0.499 331 P HA 0.378 nan 4.420 nan 0.000 0.262 331 P C -0.398 176.895 177.300 -0.012 0.000 1.182 331 P CA 0.929 64.022 63.100 -0.012 0.000 0.761 331 P CB 0.608 32.299 31.700 -0.016 0.000 0.795 332 A N 3.955 126.769 122.820 -0.009 0.000 2.610 332 A HA 0.654 4.976 4.320 0.002 0.000 0.291 332 A C -2.749 174.831 177.584 -0.007 0.000 1.086 332 A CA -1.230 50.803 52.037 -0.008 0.000 0.677 332 A CB -0.369 18.627 19.000 -0.007 0.000 1.278 332 A HN 0.353 nan 8.150 nan 0.000 0.414 333 P HA 0.244 nan 4.420 nan 0.000 0.264 333 P C -0.398 176.899 177.300 -0.004 0.000 1.179 333 P CA 0.260 63.357 63.100 -0.006 0.000 0.763 333 P CB 0.095 31.791 31.700 -0.005 0.000 0.806 334 I N 4.615 125.183 120.570 -0.004 0.000 2.692 334 I HA 0.063 4.235 4.170 0.002 0.000 0.284 334 I C -1.569 174.546 176.117 -0.002 0.000 1.159 334 I CA -1.451 59.847 61.300 -0.003 0.000 1.423 334 I CB 0.079 38.077 38.000 -0.003 0.000 1.380 334 I HN 0.324 nan 8.210 nan 0.000 0.580 335 P HA 0.339 nan 4.420 nan 0.000 0.284 335 P C -0.526 176.773 177.300 -0.001 0.000 1.253 335 P CA -0.680 62.420 63.100 -0.001 0.000 0.800 335 P CB 0.696 32.396 31.700 -0.000 0.000 0.961 336 R N 0.000 120.499 120.500 -0.001 0.000 2.786 336 R HA 0.000 4.341 4.340 0.002 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