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 1pzf_1_A DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQA P 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.301 177.300 0.002 0.000 1.155 14 P CA 0.000 63.101 63.100 0.002 0.000 0.800 14 P CB 0.000 31.701 31.700 0.001 0.000 0.726 15 A N 0.433 123.254 122.820 0.002 0.000 2.548 15 A HA 0.362 4.681 4.320 -0.000 0.000 0.247 15 A C 0.058 177.642 177.584 0.001 0.000 1.067 15 A CA 0.222 52.260 52.037 0.002 0.000 0.757 15 A CB -0.559 18.442 19.000 0.002 0.000 0.996 15 A HN 0.532 nan 8.150 nan 0.000 0.504 16 L N 4.098 125.322 121.223 0.002 0.000 2.410 16 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 16 L C 0.724 177.594 176.870 0.000 0.000 1.144 16 L CA 0.699 55.539 54.840 0.001 0.000 0.863 16 L CB 1.028 43.089 42.059 0.002 0.000 1.140 16 L HN 0.444 nan 8.230 nan 0.000 0.463 17 V N 2.781 122.694 119.914 -0.001 0.000 3.151 17 V HA 0.228 4.347 4.120 -0.000 0.000 0.241 17 V C 0.328 176.419 176.094 -0.004 0.000 1.173 17 V CA 0.288 62.586 62.300 -0.003 0.000 1.154 17 V CB 0.099 31.920 31.823 -0.003 0.000 0.898 17 V HN 0.722 nan 8.190 nan 0.000 0.473 18 Q N 1.445 121.243 119.800 -0.004 0.000 2.413 18 Q HA 0.410 4.750 4.340 -0.000 0.000 0.258 18 Q C -0.506 175.491 176.000 -0.004 0.000 1.037 18 Q CA -0.056 55.743 55.803 -0.007 0.000 0.764 18 Q CB 2.021 30.755 28.738 -0.008 0.000 1.217 18 Q HN 0.387 nan 8.270 nan 0.000 0.490 19 R N 2.410 122.908 120.500 -0.003 0.000 2.297 19 R HA 0.357 4.697 4.340 -0.000 0.000 0.308 19 R C -0.277 176.023 176.300 -0.000 0.000 1.029 19 R CA -0.471 55.629 56.100 0.000 0.000 0.929 19 R CB 0.952 31.254 30.300 0.003 0.000 1.046 19 R HN 0.478 nan 8.270 nan 0.000 0.461 20 R N 2.396 122.898 120.500 0.003 0.000 2.811 20 R HA 0.043 4.383 4.340 -0.000 0.000 0.265 20 R C 0.015 176.320 176.300 0.009 0.000 1.026 20 R CA -0.087 56.016 56.100 0.005 0.000 1.142 20 R CB 0.378 30.683 30.300 0.008 0.000 1.027 20 R HN 0.353 nan 8.270 nan 0.000 0.465 21 K N 2.149 122.555 120.400 0.011 0.000 2.258 21 K HA 0.105 4.425 4.320 -0.000 0.000 0.264 21 K C -0.097 176.525 176.600 0.036 0.000 1.007 21 K CA -0.001 56.299 56.287 0.022 0.000 0.941 21 K CB 0.726 33.238 32.500 0.020 0.000 0.966 21 K HN 0.437 nan 8.250 nan 0.000 0.480 22 K N 1.438 121.869 120.400 0.051 0.000 2.426 22 K HA 0.342 4.662 4.320 -0.000 0.000 0.254 22 K C -1.368 175.275 176.600 0.072 0.000 0.936 22 K CA -0.616 55.701 56.287 0.051 0.000 0.801 22 K CB 1.354 33.879 32.500 0.040 0.000 1.139 22 K HN 0.211 nan 8.250 nan 0.000 0.424 23 V N 2.814 122.768 119.914 0.066 0.000 2.448 23 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 23 V C -0.489 175.639 176.094 0.057 0.000 1.025 23 V CA -0.904 61.442 62.300 0.076 0.000 0.859 23 V CB 1.431 33.304 31.823 0.083 0.000 0.988 23 V HN 0.900 nan 8.190 nan 0.000 0.431 24 A N 6.747 129.599 122.820 0.054 0.000 2.271 24 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 24 A C -0.268 177.348 177.584 0.053 0.000 1.245 24 A CA -0.608 51.456 52.037 0.045 0.000 0.857 24 A CB 0.594 19.613 19.000 0.031 0.000 1.175 24 A HN 0.679 nan 8.150 nan 0.000 0.512 25 M N 4.393 124.030 119.600 0.061 0.000 2.151 25 M HA 0.270 4.750 4.480 -0.000 0.000 0.349 25 M C -0.532 175.835 176.300 0.112 0.000 1.284 25 M CA -0.392 54.948 55.300 0.067 0.000 1.173 25 M CB -0.105 32.525 32.600 0.050 0.000 1.469 25 M HN 0.380 nan 8.290 nan 0.000 0.439 26 I N 3.096 123.741 120.570 0.126 0.000 2.281 26 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 26 I C 0.803 177.037 176.117 0.194 0.000 1.085 26 I CA 0.100 61.543 61.300 0.238 0.000 1.257 26 I CB -0.131 37.980 38.000 0.186 0.000 1.430 26 I HN 0.861 nan 8.210 nan 0.000 0.489 27 G N 4.110 113.015 108.800 0.175 0.000 3.400 27 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.679 27 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.679 27 G C -0.260 174.653 174.900 0.022 0.000 1.239 27 G CA -0.859 44.283 45.100 0.070 0.000 1.049 27 G HN 0.477 nan 8.290 nan 0.000 0.539 28 S N 1.371 117.054 115.700 -0.028 0.000 2.581 28 S HA 0.559 5.029 4.470 -0.000 0.000 0.245 28 S C 1.393 175.950 174.600 -0.071 0.000 1.115 28 S CA 0.240 58.412 58.200 -0.047 0.000 1.093 28 S CB 0.808 63.967 63.200 -0.069 0.000 0.853 28 S HN 1.340 nan 8.310 nan 0.000 0.479 29 G N 1.705 110.462 108.800 -0.072 0.000 2.735 29 G HA2 0.237 4.197 3.960 -0.000 0.000 0.192 29 G HA3 0.237 4.197 3.960 -0.000 0.000 0.192 29 G C 1.141 175.943 174.900 -0.164 0.000 1.547 29 G CA -0.215 44.819 45.100 -0.110 0.000 1.080 29 G HN 0.194 nan 8.290 nan 0.000 0.569 30 M N -0.334 119.118 119.600 -0.248 0.000 2.067 30 M HA 0.015 4.495 4.480 -0.000 0.000 0.260 30 M C 2.629 178.780 176.300 -0.248 0.000 1.069 30 M CA 1.262 56.298 55.300 -0.439 0.000 1.117 30 M CB -1.319 30.808 32.600 -0.788 0.000 1.334 30 M HN 0.388 nan 8.290 nan 0.000 0.407 31 I N -0.539 119.968 120.570 -0.104 0.000 2.252 31 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 31 I C 2.599 178.721 176.117 0.008 0.000 1.102 31 I CA 1.255 62.558 61.300 0.005 0.000 1.385 31 I CB -1.120 36.901 38.000 0.036 0.000 1.064 31 I HN 0.326 nan 8.210 nan 0.000 0.414 32 G N 0.840 109.633 108.800 -0.012 0.000 2.446 32 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 32 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 32 G C 1.071 175.972 174.900 0.002 0.000 1.168 32 G CA 0.737 45.839 45.100 0.004 0.000 0.771 32 G HN 0.487 nan 8.290 nan 0.000 0.551 36 M N 1.577 121.252 119.600 0.126 0.000 2.254 36 M HA 0.127 4.607 4.480 -0.000 0.000 0.265 36 M C 2.547 178.916 176.300 0.116 0.000 1.066 36 M CA 1.901 57.269 55.300 0.114 0.000 1.123 36 M CB -0.411 32.238 32.600 0.082 0.000 1.388 36 M HN 0.402 nan 8.290 nan 0.000 0.425 37 G N -0.585 108.280 108.800 0.108 0.000 2.422 37 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 37 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 37 G C 1.319 176.320 174.900 0.169 0.000 1.146 37 G CA 0.513 45.675 45.100 0.102 0.000 0.769 37 G HN 0.339 nan 8.290 nan 0.000 0.547 38 Y N 1.316 121.640 120.300 0.040 0.000 2.145 38 Y HA -0.027 4.523 4.550 -0.000 0.000 0.286 38 Y C 2.630 178.561 175.900 0.052 0.000 1.145 38 Y CA 0.975 59.105 58.100 0.051 0.000 1.148 38 Y CB -0.484 38.023 38.460 0.078 0.000 0.981 38 Y HN 0.118 nan 8.280 nan 0.000 0.507 39 L N -1.641 119.657 121.223 0.124 0.000 2.046 39 L HA -0.316 4.024 4.340 -0.000 0.000 0.208 39 L C 2.638 179.512 176.870 0.007 0.000 1.077 39 L CA 1.434 56.279 54.840 0.008 0.000 0.747 39 L CB -0.984 41.108 42.059 0.054 0.000 0.896 39 L HN 0.267 nan 8.230 nan 0.000 0.432 40 C N -0.285 119.044 119.300 0.049 0.000 2.429 40 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 40 C C 3.137 178.144 174.990 0.028 0.000 1.262 40 C CA 0.772 59.814 59.018 0.040 0.000 1.733 40 C CB -1.001 26.771 27.740 0.054 0.000 2.010 40 C HN 0.619 nan 8.230 nan 0.000 0.483 41 A N 0.110 122.956 122.820 0.043 0.000 1.897 41 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 41 A C 2.090 179.672 177.584 -0.004 0.000 1.181 41 A CA 1.193 53.254 52.037 0.040 0.000 0.620 41 A CB -0.563 18.493 19.000 0.092 0.000 0.821 41 A HN 0.586 nan 8.150 nan 0.000 0.443 42 L N -1.102 120.080 121.223 -0.069 0.000 2.083 42 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 42 L C 2.395 179.220 176.870 -0.075 0.000 1.083 42 L CA 1.376 56.138 54.840 -0.130 0.000 0.752 42 L CB -0.251 41.638 42.059 -0.282 0.000 0.899 42 L HN 0.326 nan 8.230 nan 0.000 0.433 43 R N -0.515 119.955 120.500 -0.051 0.000 2.362 43 R HA 0.049 4.389 4.340 -0.000 0.000 0.227 43 R C 0.159 176.451 176.300 -0.013 0.000 0.905 43 R CA -0.072 56.010 56.100 -0.030 0.000 1.067 43 R CB 0.177 30.463 30.300 -0.024 0.000 1.078 43 R HN 0.149 nan 8.270 nan 0.000 0.516 44 E N 0.985 121.181 120.200 -0.007 0.000 2.328 44 E HA -0.228 4.122 4.350 -0.000 0.000 0.233 44 E C 0.381 176.984 176.600 0.005 0.000 1.219 44 E CA -0.072 56.330 56.400 0.002 0.000 0.717 44 E CB -0.614 29.086 29.700 -0.000 0.000 1.210 44 E HN 0.314 nan 8.360 nan 0.000 0.381 45 L N -0.106 121.123 121.223 0.010 0.000 2.131 45 L HA 0.283 4.622 4.340 -0.000 0.000 0.206 45 L C 0.617 177.499 176.870 0.021 0.000 1.087 45 L CA 2.014 56.863 54.840 0.015 0.000 0.767 45 L CB 0.293 42.367 42.059 0.024 0.000 0.917 45 L HN 0.418 nan 8.230 nan 0.000 0.441 46 A N -2.205 120.630 122.820 0.026 0.000 2.522 46 A HA 0.431 4.751 4.320 -0.000 0.000 0.291 46 A C -1.307 176.294 177.584 0.028 0.000 1.039 46 A CA -0.792 51.263 52.037 0.029 0.000 0.643 46 A CB -0.052 18.974 19.000 0.042 0.000 1.310 46 A HN 0.007 nan 8.150 nan 0.000 0.436 50 V N 5.056 124.977 119.914 0.011 0.000 2.487 50 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 50 V C -0.476 175.622 176.094 0.007 0.000 1.028 50 V CA -0.503 61.796 62.300 -0.003 0.000 0.860 50 V CB 1.868 33.693 31.823 0.002 0.000 0.991 50 V HN 0.665 nan 8.190 nan 0.000 0.427 51 L N 5.729 126.935 121.223 -0.027 0.000 2.280 51 L HA 0.535 4.874 4.340 -0.000 0.000 0.287 51 L C -1.085 175.759 176.870 -0.044 0.000 1.023 51 L CA -0.549 54.273 54.840 -0.031 0.000 0.819 51 L CB 1.133 43.147 42.059 -0.074 0.000 1.212 51 L HN 0.658 nan 8.230 nan 0.000 0.420 52 Y N 3.871 124.109 120.300 -0.103 0.000 2.409 52 Y HA 0.581 5.131 4.550 -0.000 0.000 0.343 52 Y C -0.895 174.969 175.900 -0.060 0.000 0.973 52 Y CA -0.445 57.586 58.100 -0.115 0.000 1.064 52 Y CB 1.618 40.038 38.460 -0.065 0.000 1.207 52 Y HN 0.560 nan 8.280 nan 0.000 0.452 53 D N 2.751 122.585 120.400 -0.943 0.000 2.639 53 D HA 0.201 4.841 4.640 -0.000 0.000 0.271 53 D C -0.048 175.872 176.300 -0.634 0.000 1.254 53 D CA -0.217 53.415 54.000 -0.613 0.000 0.810 53 D CB 2.310 42.971 40.800 -0.233 0.000 1.351 53 D HN 0.511 nan 8.370 nan 0.000 0.427 54 V N -0.904 118.812 119.914 -0.329 0.000 3.354 54 V HA 0.244 4.363 4.120 -0.000 0.000 0.258 54 V C 0.827 176.840 176.094 -0.134 0.000 1.159 54 V CA 0.178 62.354 62.300 -0.208 0.000 1.125 54 V CB 0.084 31.847 31.823 -0.100 0.000 0.774 54 V HN 0.243 nan 8.190 nan 0.000 0.464 55 V N 3.256 123.108 119.914 -0.104 0.000 2.508 55 V HA 0.273 4.392 4.120 -0.000 0.000 0.281 55 V C 0.518 176.583 176.094 -0.048 0.000 1.041 55 V CA -0.291 61.964 62.300 -0.075 0.000 1.016 55 V CB 0.720 32.508 31.823 -0.059 0.000 0.984 55 V HN 0.375 nan 8.190 nan 0.000 0.478 56 K N 3.306 123.627 120.400 -0.131 0.000 2.185 56 K HA 0.504 4.823 4.320 -0.000 0.000 0.271 56 K C 1.277 177.834 176.600 -0.073 0.000 1.013 56 K CA 0.588 56.732 56.287 -0.238 0.000 0.943 56 K CB 1.055 33.329 32.500 -0.375 0.000 0.998 56 K HN 0.948 nan 8.250 nan 0.000 0.468 57 G N 2.321 111.148 108.800 0.045 0.000 2.900 57 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.223 57 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.223 57 G C 1.043 175.988 174.900 0.075 0.000 1.293 57 G CA 0.437 45.579 45.100 0.070 0.000 0.792 57 G HN 0.551 nan 8.290 nan 0.000 0.527 58 M N 1.917 121.538 119.600 0.035 0.000 2.082 58 M HA -0.059 4.421 4.480 -0.000 0.000 0.258 58 M C -0.271 176.020 176.300 -0.015 0.000 1.069 58 M CA 3.144 58.442 55.300 -0.004 0.000 1.102 58 M CB -1.640 30.943 32.600 -0.029 0.000 1.336 58 M HN 0.330 nan 8.290 nan 0.000 0.404 59 P HA -0.131 nan 4.420 nan 0.000 0.217 59 P C 0.925 178.172 177.300 -0.089 0.000 1.150 59 P CA 1.482 64.531 63.100 -0.083 0.000 0.832 59 P CB -0.198 31.394 31.700 -0.179 0.000 0.787 60 E N -0.810 119.366 120.200 -0.039 0.000 2.110 60 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 60 E C 2.290 178.864 176.600 -0.044 0.000 0.988 60 E CA 1.218 57.596 56.400 -0.036 0.000 0.804 60 E CB -0.870 28.855 29.700 0.041 0.000 0.745 60 E HN 0.258 nan 8.360 nan 0.000 0.458 61 G N 1.799 110.580 108.800 -0.031 0.000 2.418 61 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 61 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 61 G C 1.477 176.332 174.900 -0.075 0.000 1.158 61 G CA 0.555 45.630 45.100 -0.042 0.000 0.771 61 G HN 0.094 nan 8.290 nan 0.000 0.545 62 K N 0.580 120.933 120.400 -0.078 0.000 2.097 62 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 62 K C 2.931 179.467 176.600 -0.107 0.000 1.050 62 K CA 0.860 57.090 56.287 -0.094 0.000 0.938 62 K CB -0.174 32.273 32.500 -0.088 0.000 0.718 62 K HN 0.263 nan 8.250 nan 0.000 0.442 63 A N 1.630 124.388 122.820 -0.104 0.000 1.902 63 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 63 A C 2.149 179.637 177.584 -0.159 0.000 1.181 63 A CA 1.179 53.152 52.037 -0.106 0.000 0.623 63 A CB -0.598 18.343 19.000 -0.099 0.000 0.818 63 A HN 0.134 nan 8.150 nan 0.000 0.443 64 L N -0.604 120.500 121.223 -0.199 0.000 1.994 64 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 64 L C 2.498 178.934 176.870 -0.722 0.000 1.071 64 L CA 1.771 56.386 54.840 -0.375 0.000 0.745 64 L CB -0.559 41.355 42.059 -0.241 0.000 0.892 64 L HN 0.406 nan 8.230 nan 0.000 0.431 65 D N 0.234 120.395 120.400 -0.398 0.000 2.123 65 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 65 D C 2.239 178.445 176.300 -0.157 0.000 0.992 65 D CA 1.428 55.283 54.000 -0.242 0.000 0.833 65 D CB -0.032 40.707 40.800 -0.101 0.000 0.954 65 D HN 0.213 nan 8.370 nan 0.000 0.455 66 L N 0.223 121.371 121.223 -0.124 0.000 2.156 66 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 66 L C 2.619 179.488 176.870 -0.001 0.000 1.095 66 L CA 1.140 55.974 54.840 -0.010 0.000 0.770 66 L CB -0.509 41.556 42.059 0.011 0.000 0.914 66 L HN 0.111 nan 8.230 nan 0.000 0.439 67 S N -1.341 114.303 115.700 -0.093 0.000 2.402 67 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 67 S C 1.740 176.382 174.600 0.070 0.000 1.021 67 S CA 1.015 59.196 58.200 -0.032 0.000 0.974 67 S CB -0.718 62.441 63.200 -0.069 0.000 0.800 67 S HN 0.534 nan 8.310 nan 0.000 0.484 68 H N 0.538 119.630 119.070 0.036 0.000 2.387 68 H HA 0.029 4.584 4.556 -0.000 0.000 0.299 68 H C 2.191 177.551 175.328 0.054 0.000 1.090 68 H CA 1.092 57.162 56.048 0.036 0.000 1.332 68 H CB -0.157 29.622 29.762 0.028 0.000 1.386 68 H HN 0.257 nan 8.280 nan 0.000 0.516 69 V N 1.103 121.133 119.914 0.194 0.000 2.392 69 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 69 V C 2.823 178.989 176.094 0.120 0.000 1.059 69 V CA 2.214 64.621 62.300 0.178 0.000 1.051 69 V CB -0.902 31.073 31.823 0.254 0.000 0.658 69 V HN 0.725 nan 8.190 nan 0.000 0.455 70 T N -2.221 112.393 114.554 0.100 0.000 2.737 70 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 70 T C 1.939 176.674 174.700 0.058 0.000 1.040 70 T CA 2.071 64.211 62.100 0.066 0.000 1.142 70 T CB -0.561 68.340 68.868 0.054 0.000 0.861 70 T HN 0.443 nan 8.240 nan 0.000 0.456 71 S N 1.102 116.845 115.700 0.071 0.000 2.355 71 S HA 0.023 4.493 4.470 -0.000 0.000 0.222 71 S C 1.885 176.512 174.600 0.045 0.000 1.031 71 S CA 0.994 59.225 58.200 0.052 0.000 0.993 71 S CB -0.588 62.643 63.200 0.051 0.000 0.859 71 S HN 0.424 nan 8.310 nan 0.000 0.453 72 V N 2.442 122.391 119.914 0.059 0.000 3.460 72 V HA -0.076 4.044 4.120 -0.000 0.000 0.274 72 V C -0.161 175.955 176.094 0.037 0.000 1.248 72 V CA 1.113 63.443 62.300 0.050 0.000 1.212 72 V CB -1.082 30.784 31.823 0.072 0.000 0.939 72 V HN 0.379 nan 8.190 nan 0.000 0.558 73 D N -0.640 119.770 120.400 0.017 0.000 3.629 73 D HA 0.142 4.782 4.640 -0.000 0.000 0.306 73 D C 0.408 176.714 176.300 0.010 0.000 1.431 73 D CA 0.195 54.203 54.000 0.013 0.000 0.748 73 D CB 1.012 41.817 40.800 0.008 0.000 1.315 73 D HN 0.555 nan 8.370 nan 0.000 0.667 74 T N -2.036 112.527 114.554 0.015 0.000 2.910 74 T HA 0.661 5.011 4.350 -0.000 0.000 0.287 74 T C -0.423 174.288 174.700 0.017 0.000 1.050 74 T CA -0.816 61.291 62.100 0.012 0.000 1.011 74 T CB 2.739 71.612 68.868 0.008 0.000 1.195 74 T HN -0.111 nan 8.240 nan 0.000 0.540 75 N N 0.405 119.114 118.700 0.014 0.000 2.581 75 N HA 0.524 5.264 4.740 -0.000 0.000 0.279 75 N C -1.223 174.297 175.510 0.015 0.000 1.124 75 N CA -0.515 52.545 53.050 0.017 0.000 0.833 75 N CB 1.271 39.767 38.487 0.014 0.000 1.338 75 N HN 0.936 nan 8.380 nan 0.000 0.533 76 V N 0.153 120.078 119.914 0.019 0.000 3.049 76 V HA 0.731 4.850 4.120 -0.000 0.000 0.309 76 V C -0.179 175.926 176.094 0.017 0.000 1.148 76 V CA -0.989 61.322 62.300 0.018 0.000 0.990 76 V CB 1.473 33.309 31.823 0.020 0.000 1.039 76 V HN 0.462 nan 8.190 nan 0.000 0.430 77 S N 1.665 117.373 115.700 0.013 0.000 2.475 77 S HA 0.706 5.176 4.470 -0.000 0.000 0.281 77 S C -0.571 174.032 174.600 0.004 0.000 1.198 77 S CA -0.368 57.837 58.200 0.008 0.000 1.063 77 S CB 0.840 64.043 63.200 0.005 0.000 0.972 77 S HN 1.088 nan 8.310 nan 0.000 0.486 78 V N 7.175 127.087 119.914 -0.004 0.000 2.407 78 V HA 0.592 4.711 4.120 -0.000 0.000 0.291 78 V C -0.036 176.038 176.094 -0.034 0.000 1.018 78 V CA -0.687 61.605 62.300 -0.013 0.000 0.842 78 V CB 1.148 32.963 31.823 -0.014 0.000 0.996 78 V HN 0.892 nan 8.190 nan 0.000 0.426 79 R N 2.873 123.349 120.500 -0.040 0.000 2.837 79 R HA 0.866 5.206 4.340 -0.000 0.000 0.271 79 R C -0.735 175.508 176.300 -0.095 0.000 0.993 79 R CA -0.812 55.251 56.100 -0.062 0.000 0.931 79 R CB 2.542 32.812 30.300 -0.050 0.000 1.206 79 R HN 0.698 nan 8.270 nan 0.000 0.474 80 A N 1.640 124.372 122.820 -0.146 0.000 2.301 80 A HA 0.531 4.851 4.320 -0.000 0.000 0.312 80 A C -0.437 176.956 177.584 -0.319 0.000 1.182 80 A CA -0.470 51.409 52.037 -0.263 0.000 0.826 80 A CB 0.814 19.612 19.000 -0.338 0.000 1.134 80 A HN 0.617 nan 8.150 nan 0.000 0.501 84 S N -0.993 114.822 115.700 0.192 0.000 2.593 84 S HA 0.362 4.832 4.470 -0.000 0.000 0.297 84 S C -0.230 174.317 174.600 -0.088 0.000 1.112 84 S CA -0.600 57.638 58.200 0.064 0.000 1.043 84 S CB 0.918 64.125 63.200 0.012 0.000 1.054 84 S HN 0.171 nan 8.310 nan 0.000 0.516 85 Y N 1.755 121.963 120.300 -0.154 0.000 2.618 85 Y HA 0.146 4.696 4.550 -0.000 0.000 0.351 85 Y C 2.171 177.769 175.900 -0.504 0.000 1.221 85 Y CA -0.150 57.727 58.100 -0.372 0.000 1.248 85 Y CB -1.871 36.521 38.460 -0.113 0.000 1.119 85 Y HN 0.998 nan 8.280 nan 0.000 0.483 86 A N 0.314 122.989 122.820 -0.242 0.000 1.712 86 A HA -0.454 3.866 4.320 -0.000 0.000 0.334 86 A C 2.456 179.974 177.584 -0.110 0.000 4.161 86 A CA 2.746 54.703 52.037 -0.133 0.000 0.905 86 A CB -1.659 17.298 19.000 -0.071 0.000 0.789 86 A HN 0.591 nan 8.150 nan 0.000 0.611 87 A N -1.578 121.171 122.820 -0.118 0.000 1.898 87 A HA 0.177 4.497 4.320 -0.000 0.000 0.216 87 A C 2.168 179.709 177.584 -0.071 0.000 1.181 87 A CA 1.653 53.641 52.037 -0.081 0.000 0.620 87 A CB -0.443 18.483 19.000 -0.123 0.000 0.819 87 A HN 0.721 nan 8.150 nan 0.000 0.442 88 L N -0.572 120.591 121.223 -0.100 0.000 2.249 88 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 88 L C 0.698 177.569 176.870 0.002 0.000 1.090 88 L CA 0.170 54.992 54.840 -0.029 0.000 0.802 88 L CB -0.627 41.452 42.059 0.033 0.000 0.947 88 L HN 0.135 nan 8.230 nan 0.000 0.453 89 T N 0.640 115.168 114.554 -0.044 0.000 2.934 89 T HA 0.202 4.552 4.350 -0.000 0.000 0.306 89 T C 1.179 175.889 174.700 0.017 0.000 1.042 89 T CA 0.906 63.009 62.100 0.005 0.000 1.145 89 T CB 0.732 69.583 68.868 -0.029 0.000 0.982 89 T HN 0.587 nan 8.240 nan 0.000 0.544 90 G N 1.980 110.803 108.800 0.039 0.000 2.175 90 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.265 90 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.265 90 G C 0.284 175.214 174.900 0.049 0.000 0.979 90 G CA -0.009 45.115 45.100 0.040 0.000 0.663 90 G HN 1.252 nan 8.290 nan 0.000 0.533 91 A N 0.246 123.099 122.820 0.054 0.000 2.444 91 A HA 0.526 4.846 4.320 -0.000 0.000 0.273 91 A C 1.241 178.887 177.584 0.104 0.000 1.136 91 A CA 0.620 52.697 52.037 0.067 0.000 0.799 91 A CB 0.265 19.297 19.000 0.054 0.000 1.081 91 A HN 0.273 nan 8.150 nan 0.000 0.509 92 D N 0.749 121.228 120.400 0.132 0.000 2.178 92 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 92 D C 0.333 176.818 176.300 0.310 0.000 0.974 92 D CA 1.293 55.423 54.000 0.215 0.000 0.841 92 D CB 0.263 41.176 40.800 0.189 0.000 0.953 92 D HN 0.523 nan 8.370 nan 0.000 0.478 93 C N 0.437 119.869 119.300 0.220 0.000 2.782 93 C HA 0.508 4.968 4.460 -0.000 0.000 0.328 93 C C -1.182 173.863 174.990 0.092 0.000 1.145 93 C CA -0.592 58.540 59.018 0.190 0.000 1.358 93 C CB 1.169 29.078 27.740 0.282 0.000 1.841 93 C HN -0.099 nan 8.230 nan 0.000 0.477 94 V N 6.690 126.618 119.914 0.023 0.000 2.487 94 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 94 V C -0.288 175.787 176.094 -0.032 0.000 1.028 94 V CA -0.270 62.029 62.300 -0.002 0.000 0.860 94 V CB 1.578 33.385 31.823 -0.027 0.000 0.991 94 V HN 0.734 nan 8.190 nan 0.000 0.427 95 I N 5.168 125.737 120.570 -0.001 0.000 2.382 95 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 95 I C -0.547 175.571 176.117 0.002 0.000 1.007 95 I CA -0.790 60.503 61.300 -0.011 0.000 1.142 95 I CB 1.872 39.883 38.000 0.019 0.000 1.289 95 I HN 0.273 nan 8.210 nan 0.000 0.453 96 V N 5.167 125.069 119.914 -0.020 0.000 2.364 96 V HA 0.229 4.349 4.120 -0.000 0.000 0.272 96 V C 1.001 177.101 176.094 0.009 0.000 1.036 96 V CA -0.180 62.123 62.300 0.004 0.000 0.880 96 V CB 0.995 32.807 31.823 -0.018 0.000 0.991 96 V HN 0.920 nan 8.190 nan 0.000 0.460 97 T N 0.805 115.379 114.554 0.033 0.000 3.043 97 T HA 0.372 4.721 4.350 -0.000 0.000 0.272 97 T C 0.732 175.456 174.700 0.040 0.000 0.990 97 T CA 0.424 62.542 62.100 0.029 0.000 0.897 97 T CB 0.411 69.294 68.868 0.024 0.000 1.111 97 T HN 0.777 nan 8.240 nan 0.000 0.529 98 A N 0.814 123.671 122.820 0.062 0.000 2.546 98 A HA 0.624 4.944 4.320 -0.000 0.000 0.243 98 A C 1.045 178.668 177.584 0.065 0.000 1.063 98 A CA 0.593 52.676 52.037 0.076 0.000 0.757 98 A CB -0.868 18.211 19.000 0.132 0.000 0.991 98 A HN 1.512 nan 8.150 nan 0.000 0.503 99 G N 0.567 109.401 108.800 0.056 0.000 2.369 99 G HA2 0.323 4.283 3.960 -0.000 0.000 0.307 99 G HA3 0.323 4.283 3.960 -0.000 0.000 0.307 99 G C -0.929 173.996 174.900 0.042 0.000 1.327 99 G CA -0.828 44.308 45.100 0.060 0.000 0.963 99 G HN 0.828 nan 8.290 nan 0.000 0.590 100 L N 0.281 121.529 121.223 0.042 0.000 2.421 100 L HA 0.534 4.874 4.340 -0.000 0.000 0.263 100 L C 2.065 178.956 176.870 0.035 0.000 1.122 100 L CA 0.147 54.987 54.840 0.001 0.000 0.804 100 L CB 1.684 43.694 42.059 -0.082 0.000 1.150 100 L HN 0.991 nan 8.230 nan 0.000 0.457 101 T N -2.647 111.933 114.554 0.043 0.000 3.000 101 T HA 0.253 4.603 4.350 -0.000 0.000 0.248 101 T C 0.566 175.418 174.700 0.253 0.000 1.034 101 T CA -0.064 62.119 62.100 0.138 0.000 1.060 101 T CB 0.459 69.379 68.868 0.087 0.000 0.983 101 T HN 0.501 nan 8.240 nan 0.000 0.482 102 K N 0.637 121.104 120.400 0.112 0.000 2.234 102 K HA 0.553 4.872 4.320 -0.000 0.000 0.263 102 K C -2.870 173.678 176.600 -0.087 0.000 1.006 102 K CA -2.168 54.208 56.287 0.148 0.000 0.854 102 K CB -0.381 32.211 32.500 0.154 0.000 1.497 102 K HN -0.151 nan 8.250 nan 0.000 0.417 106 E N 0.693 120.959 120.200 0.110 0.000 2.499 106 E HA 0.238 4.588 4.350 -0.000 0.000 0.199 106 E C -0.624 176.053 176.600 0.128 0.000 1.016 106 E CA -0.646 55.809 56.400 0.092 0.000 0.933 106 E CB 0.233 29.968 29.700 0.058 0.000 1.050 106 E HN 0.577 nan 8.360 nan 0.000 0.462 107 W N 2.264 123.560 121.300 -0.006 0.000 2.322 107 W HA 0.103 4.763 4.660 -0.000 0.000 0.328 107 W C -0.093 176.421 176.519 -0.008 0.000 1.395 107 W CA 0.381 57.721 57.345 -0.009 0.000 1.267 107 W CB 0.719 30.174 29.460 -0.007 0.000 1.259 107 W HN -0.189 nan 8.180 nan 0.000 0.560 108 S N 6.032 121.319 115.700 -0.687 0.000 2.614 108 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 108 S C 0.693 174.810 174.600 -0.806 0.000 1.161 108 S CA -0.848 56.942 58.200 -0.683 0.000 0.969 108 S CB 0.930 63.950 63.200 -0.299 0.000 1.059 108 S HN 0.694 nan 8.310 nan 0.000 0.482 109 R N 2.902 122.886 120.500 -0.860 0.000 2.120 109 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 109 R C 1.246 177.394 176.300 -0.253 0.000 1.123 109 R CA 1.373 57.154 56.100 -0.532 0.000 0.975 109 R CB -0.316 29.756 30.300 -0.381 0.000 0.866 109 R HN 0.544 nan 8.270 nan 0.000 0.446 110 N N 0.900 119.470 118.700 -0.217 0.000 2.381 110 N HA -0.122 4.618 4.740 -0.000 0.000 0.182 110 N C 0.884 176.356 175.510 -0.065 0.000 1.025 110 N CA 1.094 54.076 53.050 -0.114 0.000 0.888 110 N CB -0.223 38.202 38.487 -0.103 0.000 0.965 110 N HN 0.171 nan 8.380 nan 0.000 0.438 111 D N 0.284 120.633 120.400 -0.086 0.000 2.264 111 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 111 D C 1.788 178.173 176.300 0.142 0.000 0.966 111 D CA 0.339 54.347 54.000 0.013 0.000 0.864 111 D CB -0.052 40.738 40.800 -0.018 0.000 0.933 111 D HN 0.303 nan 8.370 nan 0.000 0.499 112 L N 0.111 121.378 121.223 0.074 0.000 2.376 112 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 112 L C 2.152 179.157 176.870 0.225 0.000 1.133 112 L CA -0.091 54.858 54.840 0.181 0.000 0.816 112 L CB -0.179 41.917 42.059 0.062 0.000 0.933 112 L HN 0.049 nan 8.230 nan 0.000 0.449 113 L N 1.718 123.004 121.223 0.106 0.000 2.010 113 L HA -0.186 4.154 4.340 -0.000 0.000 0.219 113 L C -0.271 176.613 176.870 0.023 0.000 1.077 113 L CA 2.408 57.277 54.840 0.049 0.000 0.773 113 L CB -1.475 40.587 42.059 0.005 0.000 0.892 113 L HN 0.161 nan 8.230 nan 0.000 0.436 114 P HA -0.141 nan 4.420 nan 0.000 0.223 114 P C 1.465 178.618 177.300 -0.246 0.000 1.151 114 P CA 1.468 64.446 63.100 -0.204 0.000 0.787 114 P CB -0.143 31.341 31.700 -0.360 0.000 0.788 115 F N 0.380 120.329 119.950 -0.002 0.000 2.473 115 F HA 0.098 4.624 4.527 -0.000 0.000 0.294 115 F C 1.974 177.780 175.800 0.011 0.000 1.103 115 F CA 0.685 58.689 58.000 0.007 0.000 1.442 115 F CB -0.753 38.254 39.000 0.011 0.000 1.097 115 F HN -0.098 nan 8.300 nan 0.000 0.547 116 N N -0.737 118.075 118.700 0.187 0.000 2.294 116 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 116 N C 1.908 177.454 175.510 0.060 0.000 1.107 116 N CA 0.967 54.084 53.050 0.113 0.000 0.884 116 N CB -0.286 38.260 38.487 0.097 0.000 1.030 116 N HN 0.191 nan 8.380 nan 0.000 0.482 117 S N 2.045 117.768 115.700 0.037 0.000 2.370 117 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 117 S C 1.855 176.459 174.600 0.007 0.000 1.033 117 S CA 1.280 59.486 58.200 0.010 0.000 1.011 117 S CB -0.314 62.882 63.200 -0.007 0.000 0.852 117 S HN 0.505 nan 8.310 nan 0.000 0.457 118 K N 1.386 121.793 120.400 0.012 0.000 2.097 118 K HA 0.039 4.359 4.320 -0.000 0.000 0.205 118 K C 2.171 178.789 176.600 0.030 0.000 1.050 118 K CA 1.418 57.713 56.287 0.013 0.000 0.938 118 K CB -0.620 31.888 32.500 0.013 0.000 0.718 118 K HN 0.453 nan 8.250 nan 0.000 0.442 119 I N 1.249 121.850 120.570 0.052 0.000 2.127 119 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 119 I C 2.335 178.484 176.117 0.054 0.000 1.075 119 I CA 0.940 62.287 61.300 0.078 0.000 1.334 119 I CB -0.317 37.739 38.000 0.093 0.000 1.040 119 I HN 0.173 nan 8.210 nan 0.000 0.405 120 I N 0.699 121.285 120.570 0.028 0.000 2.208 120 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 120 I C 2.660 178.757 176.117 -0.034 0.000 1.097 120 I CA 1.528 62.825 61.300 -0.005 0.000 1.363 120 I CB -1.258 36.730 38.000 -0.020 0.000 1.051 120 I HN 0.303 nan 8.210 nan 0.000 0.413 121 R N 0.822 121.305 120.500 -0.028 0.000 2.081 121 R HA -0.207 4.132 4.340 -0.000 0.000 0.235 121 R C 2.263 178.524 176.300 -0.064 0.000 1.131 121 R CA 1.717 57.790 56.100 -0.045 0.000 0.960 121 R CB -0.178 30.104 30.300 -0.030 0.000 0.856 121 R HN 0.398 nan 8.270 nan 0.000 0.436 122 E N 0.478 120.651 120.200 -0.044 0.000 2.031 122 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 122 E C 2.001 178.474 176.600 -0.212 0.000 0.994 122 E CA 1.709 58.063 56.400 -0.076 0.000 0.800 122 E CB -0.130 29.581 29.700 0.019 0.000 0.752 122 E HN 0.426 nan 8.360 nan 0.000 0.447 123 I N 0.777 121.241 120.570 -0.177 0.000 2.194 123 I HA -0.240 3.930 4.170 -0.000 0.000 0.246 123 I C 2.550 178.522 176.117 -0.243 0.000 1.093 123 I CA 1.248 62.386 61.300 -0.270 0.000 1.355 123 I CB -0.653 37.308 38.000 -0.065 0.000 1.046 123 I HN 0.281 nan 8.210 nan 0.000 0.413 124 G N 0.002 108.705 108.800 -0.162 0.000 2.446 124 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 124 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 124 G C 1.559 176.361 174.900 -0.162 0.000 1.168 124 G CA 0.472 45.486 45.100 -0.144 0.000 0.771 124 G HN 0.412 nan 8.290 nan 0.000 0.551 125 Q N 0.055 119.752 119.800 -0.171 0.000 2.181 125 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 125 Q C 2.427 178.282 176.000 -0.242 0.000 0.980 125 Q CA 1.071 56.768 55.803 -0.177 0.000 0.862 125 Q CB -0.104 28.545 28.738 -0.148 0.000 0.905 125 Q HN 0.449 nan 8.270 nan 0.000 0.429 126 N N 0.256 118.768 118.700 -0.314 0.000 2.300 126 N HA -0.044 4.695 4.740 -0.000 0.000 0.179 126 N C 1.771 177.162 175.510 -0.199 0.000 1.016 126 N CA 0.801 53.657 53.050 -0.323 0.000 0.876 126 N CB 0.095 38.266 38.487 -0.526 0.000 0.979 126 N HN 0.257 nan 8.380 nan 0.000 0.432 127 I N 1.617 122.091 120.570 -0.160 0.000 2.202 127 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 127 I C 2.543 178.600 176.117 -0.100 0.000 1.091 127 I CA 0.990 62.241 61.300 -0.083 0.000 1.368 127 I CB -0.148 37.797 38.000 -0.092 0.000 1.058 127 I HN 0.074 nan 8.210 nan 0.000 0.410 128 K N 1.400 121.719 120.400 -0.136 0.000 2.113 128 K HA -0.287 4.033 4.320 -0.000 0.000 0.208 128 K C 2.176 178.682 176.600 -0.157 0.000 1.047 128 K CA 1.841 58.053 56.287 -0.126 0.000 0.928 128 K CB -0.030 32.394 32.500 -0.127 0.000 0.716 128 K HN 0.209 nan 8.250 nan 0.000 0.446 129 K N -0.739 119.497 120.400 -0.273 0.000 2.067 129 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 129 K C 1.628 178.022 176.600 -0.344 0.000 1.048 129 K CA 0.992 57.037 56.287 -0.403 0.000 0.954 129 K CB -0.030 32.043 32.500 -0.712 0.000 0.737 129 K HN 0.214 nan 8.250 nan 0.000 0.444 130 Y N -0.039 120.233 120.300 -0.047 0.000 2.503 130 Y HA 0.110 4.660 4.550 -0.000 0.000 0.278 130 Y C 0.659 176.546 175.900 -0.021 0.000 1.111 130 Y CA -0.541 57.540 58.100 -0.031 0.000 1.270 130 Y CB 0.615 39.055 38.460 -0.033 0.000 1.063 130 Y HN 0.178 nan 8.280 nan 0.000 0.548 131 C N -1.810 117.551 119.300 0.101 0.000 3.090 131 C HA 0.380 4.839 4.460 -0.000 0.000 0.347 131 C C 0.486 175.495 174.990 0.031 0.000 1.147 131 C CA -1.872 57.187 59.018 0.068 0.000 1.305 131 C CB 1.837 29.620 27.740 0.072 0.000 1.692 131 C HN 0.345 nan 8.230 nan 0.000 0.506 132 K N -0.281 120.146 120.400 0.044 0.000 2.671 132 K HA -0.249 4.071 4.320 -0.000 0.000 0.238 132 K C 0.724 177.390 176.600 0.110 0.000 0.912 132 K CA 1.701 58.031 56.287 0.073 0.000 0.712 132 K CB -1.568 30.978 32.500 0.076 0.000 1.237 132 K HN 0.982 nan 8.250 nan 0.000 0.460 133 T N -0.363 114.241 114.554 0.083 0.000 2.828 133 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 133 T C -0.568 174.170 174.700 0.064 0.000 1.019 133 T CA -0.593 61.567 62.100 0.101 0.000 1.031 133 T CB 0.303 69.206 68.868 0.057 0.000 1.001 133 T HN 0.134 nan 8.240 nan 0.000 0.531 134 F N 4.079 123.898 119.950 -0.219 0.000 2.404 134 F HA 0.563 5.090 4.527 -0.000 0.000 0.354 134 F C -0.520 175.108 175.800 -0.286 0.000 1.122 134 F CA -1.521 56.184 58.000 -0.491 0.000 1.080 134 F CB 0.252 38.410 39.000 -1.404 0.000 1.131 134 F HN 0.367 nan 8.300 nan 0.000 0.471 135 I N 7.765 127.957 120.570 -0.629 0.000 2.331 135 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 135 I C -0.461 175.258 176.117 -0.665 0.000 0.998 135 I CA -0.477 60.525 61.300 -0.496 0.000 1.267 135 I CB 1.245 39.050 38.000 -0.325 0.000 1.386 135 I HN 0.442 nan 8.210 nan 0.000 0.476 136 I N 6.943 127.261 120.570 -0.420 0.000 2.390 136 I HA 0.282 4.452 4.170 -0.000 0.000 0.283 136 I C -0.296 175.705 176.117 -0.194 0.000 1.016 136 I CA -0.690 60.416 61.300 -0.322 0.000 1.151 136 I CB 1.648 39.541 38.000 -0.179 0.000 1.293 136 I HN 0.246 nan 8.210 nan 0.000 0.458 137 V N 7.195 126.990 119.914 -0.198 0.000 2.607 137 V HA 0.219 4.339 4.120 -0.000 0.000 0.289 137 V C 0.702 176.736 176.094 -0.100 0.000 1.053 137 V CA -0.179 62.035 62.300 -0.143 0.000 0.996 137 V CB 1.930 33.649 31.823 -0.173 0.000 0.995 137 V HN 0.595 nan 8.190 nan 0.000 0.476 138 V N 1.589 121.467 119.914 -0.061 0.000 3.371 138 V HA 0.037 4.157 4.120 -0.000 0.000 0.246 138 V C 1.038 177.123 176.094 -0.015 0.000 1.303 138 V CA 0.446 62.722 62.300 -0.040 0.000 1.156 138 V CB 0.594 32.408 31.823 -0.015 0.000 0.929 138 V HN 0.943 nan 8.190 nan 0.000 0.459 139 T N 2.974 117.526 114.554 -0.004 0.000 2.891 139 T HA -0.004 4.346 4.350 -0.000 0.000 0.296 139 T C 0.212 174.930 174.700 0.030 0.000 1.025 139 T CA 0.609 62.722 62.100 0.022 0.000 1.149 139 T CB -0.106 68.773 68.868 0.019 0.000 1.007 139 T HN 0.235 nan 8.240 nan 0.000 0.528 140 N N 3.890 122.628 118.700 0.064 0.000 2.493 140 N HA 0.291 5.031 4.740 -0.000 0.000 0.275 140 N C -2.426 173.110 175.510 0.043 0.000 1.186 140 N CA -1.790 51.302 53.050 0.070 0.000 0.978 140 N CB 0.884 39.435 38.487 0.108 0.000 1.184 140 N HN 0.347 nan 8.380 nan 0.000 0.487 141 P HA 0.019 nan 4.420 nan 0.000 0.282 141 P C 1.273 178.588 177.300 0.026 0.000 1.274 141 P CA -0.375 62.736 63.100 0.020 0.000 0.770 141 P CB 0.984 32.675 31.700 -0.015 0.000 0.867 142 L N 4.041 125.298 121.223 0.057 0.000 1.965 142 L HA -0.233 4.107 4.340 -0.000 0.000 0.226 142 L C 1.489 178.353 176.870 -0.009 0.000 1.083 142 L CA 2.387 57.238 54.840 0.019 0.000 0.790 142 L CB -1.010 41.066 42.059 0.028 0.000 0.898 142 L HN 0.394 nan 8.230 nan 0.000 0.439 143 D N -0.998 119.416 120.400 0.022 0.000 2.182 143 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 143 D C 2.194 178.503 176.300 0.014 0.000 0.986 143 D CA 1.562 55.579 54.000 0.029 0.000 0.847 143 D CB -0.194 40.638 40.800 0.053 0.000 0.942 143 D HN 0.533 nan 8.370 nan 0.000 0.467 144 C N 0.778 120.079 119.300 0.003 0.000 2.457 144 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 144 C C 2.632 177.603 174.990 -0.032 0.000 1.309 144 C CA 0.217 59.235 59.018 -0.001 0.000 1.735 144 C CB -0.759 26.979 27.740 -0.004 0.000 1.992 144 C HN 0.213 nan 8.230 nan 0.000 0.493 145 M N 0.584 120.154 119.600 -0.049 0.000 2.175 145 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 145 M C 2.108 178.314 176.300 -0.157 0.000 1.063 145 M CA 1.287 56.542 55.300 -0.075 0.000 1.119 145 M CB -1.416 31.152 32.600 -0.054 0.000 1.377 145 M HN 0.289 nan 8.290 nan 0.000 0.415 146 V N 0.357 120.132 119.914 -0.232 0.000 2.343 146 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 146 V C 2.487 178.208 176.094 -0.621 0.000 1.051 146 V CA 1.804 63.813 62.300 -0.485 0.000 1.036 146 V CB -0.870 30.569 31.823 -0.641 0.000 0.654 146 V HN 0.474 nan 8.190 nan 0.000 0.451 147 K N -0.052 120.146 120.400 -0.338 0.000 2.057 147 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 147 K C 2.107 178.680 176.600 -0.044 0.000 1.049 147 K CA 1.528 57.789 56.287 -0.044 0.000 0.931 147 K CB -0.177 32.426 32.500 0.172 0.000 0.714 147 K HN 0.327 nan 8.250 nan 0.000 0.440 148 V N 1.392 121.267 119.914 -0.066 0.000 2.295 148 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 148 V C 2.410 178.455 176.094 -0.083 0.000 1.049 148 V CA 1.962 64.231 62.300 -0.052 0.000 1.024 148 V CB -0.426 31.369 31.823 -0.046 0.000 0.648 148 V HN 0.457 nan 8.190 nan 0.000 0.447 149 M N -0.005 119.514 119.600 -0.136 0.000 2.108 149 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 149 M C 2.186 178.401 176.300 -0.143 0.000 1.066 149 M CA 2.172 57.381 55.300 -0.151 0.000 1.107 149 M CB -1.140 31.340 32.600 -0.200 0.000 1.356 149 M HN 0.458 nan 8.290 nan 0.000 0.406 150 C N 0.595 119.795 119.300 -0.166 0.000 2.413 150 C HA -0.170 4.290 4.460 -0.000 0.000 0.276 150 C C 2.376 177.354 174.990 -0.020 0.000 1.236 150 C CA 1.821 60.798 59.018 -0.068 0.000 1.735 150 C CB -1.198 26.594 27.740 0.086 0.000 2.031 150 C HN 0.689 nan 8.230 nan 0.000 0.474 151 E N 0.497 120.694 120.200 -0.005 0.000 2.072 151 E HA -0.085 4.264 4.350 -0.000 0.000 0.191 151 E C 2.455 179.035 176.600 -0.034 0.000 0.985 151 E CA 1.305 57.702 56.400 -0.005 0.000 0.801 151 E CB -0.307 29.399 29.700 0.011 0.000 0.750 151 E HN 0.745 nan 8.360 nan 0.000 0.452 152 A N 1.452 124.241 122.820 -0.051 0.000 1.898 152 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 152 A C 2.342 179.878 177.584 -0.081 0.000 1.181 152 A CA 1.880 53.877 52.037 -0.066 0.000 0.620 152 A CB -0.568 18.387 19.000 -0.075 0.000 0.819 152 A HN 0.317 nan 8.150 nan 0.000 0.442 153 S N -1.644 114.004 115.700 -0.087 0.000 2.414 153 S HA 0.285 4.755 4.470 -0.000 0.000 0.227 153 S C 1.663 176.218 174.600 -0.076 0.000 1.022 153 S CA 1.343 59.487 58.200 -0.093 0.000 0.958 153 S CB -0.657 62.482 63.200 -0.102 0.000 0.797 153 S HN 1.978 nan 8.310 nan 0.000 0.493 154 G N 1.023 109.787 108.800 -0.061 0.000 2.155 154 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 154 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 154 G C 0.274 175.146 174.900 -0.047 0.000 0.983 154 G CA 0.474 45.542 45.100 -0.052 0.000 0.676 154 G HN 1.608 nan 8.290 nan 0.000 0.528 155 V N -2.373 117.512 119.914 -0.048 0.000 3.133 155 V HA 0.733 4.852 4.120 -0.000 0.000 0.305 155 V C -1.115 174.961 176.094 -0.031 0.000 1.084 155 V CA -1.998 60.281 62.300 -0.034 0.000 1.089 155 V CB 0.503 32.304 31.823 -0.036 0.000 1.073 155 V HN 0.088 nan 8.190 nan 0.000 0.477 156 P HA 0.171 nan 4.420 nan 0.000 0.269 156 P C 1.090 178.376 177.300 -0.024 0.000 1.209 156 P CA 0.451 63.536 63.100 -0.024 0.000 0.776 156 P CB 0.452 32.157 31.700 0.009 0.000 0.876 157 T N -1.784 112.711 114.554 -0.098 0.000 2.897 157 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 157 T C 1.168 175.911 174.700 0.071 0.000 1.084 157 T CA 1.252 63.287 62.100 -0.107 0.000 1.123 157 T CB -0.808 67.723 68.868 -0.561 0.000 0.865 157 T HN 0.487 nan 8.240 nan 0.000 0.496 158 N N 0.425 119.173 118.700 0.081 0.000 2.463 158 N HA -0.004 4.735 4.740 -0.000 0.000 0.181 158 N C 1.135 176.780 175.510 0.224 0.000 1.078 158 N CA 0.223 53.367 53.050 0.156 0.000 0.902 158 N CB -0.208 38.355 38.487 0.127 0.000 0.970 158 N HN 0.324 nan 8.380 nan 0.000 0.451 159 M N 0.881 120.578 119.600 0.161 0.000 2.493 159 M HA 0.389 4.869 4.480 -0.000 0.000 0.244 159 M C 0.071 176.328 176.300 -0.072 0.000 1.182 159 M CA -0.209 55.206 55.300 0.191 0.000 0.981 159 M CB -0.364 32.308 32.600 0.120 0.000 1.551 159 M HN 0.171 nan 8.290 nan 0.000 0.476 160 I N 0.408 120.922 120.570 -0.093 0.000 2.752 160 I HA 0.559 4.729 4.170 -0.000 0.000 0.295 160 I C -1.389 174.640 176.117 -0.146 0.000 1.219 160 I CA -0.536 60.591 61.300 -0.289 0.000 1.030 160 I CB 1.942 39.828 38.000 -0.191 0.000 1.259 160 I HN 0.346 nan 8.210 nan 0.000 0.423 161 C N 3.395 122.503 119.300 -0.320 0.000 3.320 161 C HA 0.983 5.443 4.460 -0.000 0.000 0.335 161 C C -0.187 174.679 174.990 -0.206 0.000 1.430 161 C CA -0.265 58.677 59.018 -0.127 0.000 1.271 161 C CB 0.899 28.637 27.740 -0.004 0.000 1.609 161 C HN 1.056 nan 8.230 nan 0.000 0.457 162 G N 0.895 109.633 108.800 -0.103 0.000 2.495 162 G HA2 0.617 4.577 3.960 -0.000 0.000 0.318 162 G HA3 0.617 4.577 3.960 -0.000 0.000 0.318 162 G C -0.884 173.980 174.900 -0.061 0.000 1.257 162 G CA -0.435 44.598 45.100 -0.111 0.000 0.962 162 G HN 0.983 nan 8.290 nan 0.000 0.483 163 M N 2.421 121.977 119.600 -0.073 0.000 2.144 163 M HA 0.626 5.106 4.480 -0.000 0.000 0.356 163 M C 0.253 176.482 176.300 -0.118 0.000 1.217 163 M CA -0.281 54.984 55.300 -0.058 0.000 1.087 163 M CB 0.893 33.468 32.600 -0.042 0.000 1.609 163 M HN 0.815 nan 8.290 nan 0.000 0.467 164 A N 3.796 126.546 122.820 -0.117 0.000 1.838 164 A HA 0.053 4.373 4.320 -0.000 0.000 0.193 164 A C 1.436 178.969 177.584 -0.084 0.000 1.607 164 A CA 0.252 52.141 52.037 -0.248 0.000 1.618 164 A CB -0.697 18.119 19.000 -0.307 0.000 1.539 164 A HN 0.743 nan 8.150 nan 0.000 0.618 165 C N 1.034 120.338 119.300 0.006 0.000 2.409 165 C HA -0.036 4.423 4.460 -0.000 0.000 0.284 165 C C 2.579 177.601 174.990 0.054 0.000 1.354 165 C CA 1.706 60.760 59.018 0.060 0.000 1.787 165 C CB -1.378 26.405 27.740 0.073 0.000 1.900 165 C HN 0.672 nan 8.230 nan 0.000 0.520 166 M N -0.177 119.441 119.600 0.031 0.000 2.200 166 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 166 M C 2.040 178.356 176.300 0.026 0.000 1.066 166 M CA 1.441 56.760 55.300 0.032 0.000 1.127 166 M CB -0.181 32.437 32.600 0.029 0.000 1.379 166 M HN 0.365 nan 8.290 nan 0.000 0.420 167 L N 0.863 122.094 121.223 0.015 0.000 2.005 167 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 167 L C 1.729 178.627 176.870 0.045 0.000 1.072 167 L CA 2.057 56.908 54.840 0.018 0.000 0.744 167 L CB -0.899 41.161 42.059 0.002 0.000 0.895 167 L HN 0.273 nan 8.230 nan 0.000 0.433 168 D N -0.778 119.673 120.400 0.085 0.000 2.117 168 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 168 D C 2.187 178.553 176.300 0.111 0.000 0.987 168 D CA 1.616 55.683 54.000 0.112 0.000 0.829 168 D CB -0.057 40.834 40.800 0.152 0.000 0.961 168 D HN 0.367 nan 8.370 nan 0.000 0.460 169 S N 0.146 115.918 115.700 0.119 0.000 2.402 169 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 169 S C 2.062 176.714 174.600 0.085 0.000 1.021 169 S CA 0.975 59.273 58.200 0.163 0.000 0.974 169 S CB -0.284 62.985 63.200 0.115 0.000 0.800 169 S HN 0.395 nan 8.310 nan 0.000 0.484 170 G N 1.587 110.399 108.800 0.020 0.000 2.408 170 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 170 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 170 G C 1.514 176.335 174.900 -0.132 0.000 1.150 170 G CA 0.285 45.359 45.100 -0.044 0.000 0.776 170 G HN 0.382 nan 8.290 nan 0.000 0.542 171 R N -0.902 119.506 120.500 -0.153 0.000 2.066 171 R HA 0.030 4.369 4.340 -0.000 0.000 0.232 171 R C 2.265 178.240 176.300 -0.542 0.000 1.131 171 R CA 1.007 56.847 56.100 -0.433 0.000 0.955 171 R CB -0.562 29.581 30.300 -0.261 0.000 0.851 171 R HN 0.294 nan 8.270 nan 0.000 0.432 172 F N 2.055 121.832 119.950 -0.288 0.000 2.091 172 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 172 F C 1.959 177.682 175.800 -0.129 0.000 1.103 172 F CA 1.630 59.563 58.000 -0.111 0.000 1.228 172 F CB -0.325 38.667 39.000 -0.014 0.000 0.984 172 F HN -0.116 nan 8.300 nan 0.000 0.477 173 R N -0.596 119.847 120.500 -0.096 0.000 2.092 173 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 173 R C 2.286 178.495 176.300 -0.153 0.000 1.119 173 R CA 1.348 57.340 56.100 -0.179 0.000 0.970 173 R CB -0.388 29.828 30.300 -0.139 0.000 0.864 173 R HN 0.066 nan 8.270 nan 0.000 0.440 174 R N 0.274 120.643 120.500 -0.219 0.000 2.081 174 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 174 R C 1.723 177.999 176.300 -0.040 0.000 1.131 174 R CA 1.679 57.668 56.100 -0.186 0.000 0.960 174 R CB -0.583 29.540 30.300 -0.296 0.000 0.856 174 R HN 0.225 nan 8.270 nan 0.000 0.436 175 Y N -0.591 119.728 120.300 0.031 0.000 2.200 175 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 175 Y C 2.366 178.290 175.900 0.041 0.000 1.137 175 Y CA 0.777 58.915 58.100 0.063 0.000 1.163 175 Y CB -0.972 37.559 38.460 0.118 0.000 0.988 175 Y HN -0.132 nan 8.280 nan 0.000 0.518 176 V N -0.020 119.978 119.914 0.140 0.000 2.307 176 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 176 V C 2.596 178.672 176.094 -0.030 0.000 1.045 176 V CA 1.647 63.953 62.300 0.009 0.000 1.024 176 V CB -1.409 30.325 31.823 -0.148 0.000 0.651 176 V HN 0.424 nan 8.190 nan 0.000 0.449 177 A N -0.052 122.743 122.820 -0.042 0.000 1.908 177 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 177 A C 1.992 179.575 177.584 -0.001 0.000 1.181 177 A CA 2.210 54.221 52.037 -0.044 0.000 0.627 177 A CB -0.670 18.302 19.000 -0.047 0.000 0.818 177 A HN 0.547 nan 8.150 nan 0.000 0.445 178 D N -0.104 120.321 120.400 0.043 0.000 2.117 178 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 178 D C 2.245 178.577 176.300 0.053 0.000 0.987 178 D CA 1.503 55.539 54.000 0.061 0.000 0.829 178 D CB -0.443 40.423 40.800 0.110 0.000 0.961 178 D HN 0.430 nan 8.370 nan 0.000 0.460 179 A N 0.436 123.291 122.820 0.058 0.000 1.902 179 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 179 A C 2.277 179.879 177.584 0.030 0.000 1.181 179 A CA 0.899 52.965 52.037 0.048 0.000 0.623 179 A CB -0.595 18.438 19.000 0.054 0.000 0.818 179 A HN 0.229 nan 8.150 nan 0.000 0.443 180 L N -1.437 119.786 121.223 -0.001 0.000 2.509 180 L HA 0.102 4.442 4.340 -0.000 0.000 0.222 180 L C 1.163 178.046 176.870 0.021 0.000 1.123 180 L CA 0.596 55.433 54.840 -0.006 0.000 0.856 180 L CB 0.025 42.017 42.059 -0.113 0.000 0.985 180 L HN 0.368 nan 8.230 nan 0.000 0.456 181 S N 0.107 115.817 115.700 0.016 0.000 3.858 181 S HA -0.107 4.363 4.470 -0.000 0.000 0.356 181 S C -0.191 174.417 174.600 0.014 0.000 1.013 181 S CA 0.436 58.648 58.200 0.021 0.000 1.083 181 S CB -1.325 61.894 63.200 0.033 0.000 0.883 181 S HN 0.326 nan 8.310 nan 0.000 0.475 182 V N -1.115 118.796 119.914 -0.004 0.000 3.160 182 V HA 0.933 5.053 4.120 -0.000 0.000 0.310 182 V C 0.487 176.570 176.094 -0.020 0.000 1.181 182 V CA -0.340 61.954 62.300 -0.010 0.000 1.047 182 V CB 1.477 33.286 31.823 -0.023 0.000 1.068 182 V HN 0.562 nan 8.190 nan 0.000 0.441 183 S N 1.816 117.504 115.700 -0.019 0.000 2.564 183 S HA 0.377 4.846 4.470 -0.000 0.000 0.278 183 S C -1.015 173.561 174.600 -0.040 0.000 1.333 183 S CA -0.578 57.608 58.200 -0.024 0.000 1.048 183 S CB 0.993 64.182 63.200 -0.019 0.000 0.900 183 S HN 0.828 nan 8.310 nan 0.000 0.505 184 P HA -0.120 nan 4.420 nan 0.000 0.222 184 P C 1.260 178.525 177.300 -0.057 0.000 1.147 184 P CA 0.654 63.717 63.100 -0.061 0.000 0.790 184 P CB 0.063 31.726 31.700 -0.062 0.000 0.780 185 R N 1.421 121.896 120.500 -0.042 0.000 2.127 185 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 185 R C 1.209 177.487 176.300 -0.037 0.000 1.134 185 R CA 1.744 57.823 56.100 -0.034 0.000 0.975 185 R CB -1.291 28.995 30.300 -0.024 0.000 0.865 185 R HN 0.052 nan 8.270 nan 0.000 0.447 186 D N -0.279 120.096 120.400 -0.042 0.000 2.388 186 D HA 0.111 4.750 4.640 -0.000 0.000 0.221 186 D C -0.686 175.571 176.300 -0.071 0.000 1.133 186 D CA 0.085 54.059 54.000 -0.043 0.000 0.831 186 D CB 0.704 41.488 40.800 -0.027 0.000 0.962 186 D HN -0.019 nan 8.370 nan 0.000 0.502 187 V N 1.532 121.392 119.914 -0.091 0.000 2.384 187 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 187 V C -0.280 175.738 176.094 -0.126 0.000 1.020 187 V CA -0.666 61.553 62.300 -0.134 0.000 0.850 187 V CB 1.771 33.495 31.823 -0.165 0.000 0.987 187 V HN -0.134 nan 8.190 nan 0.000 0.436 188 Q N 3.743 123.470 119.800 -0.122 0.000 2.400 188 Q HA 0.745 5.085 4.340 -0.000 0.000 0.255 188 Q C -0.265 175.646 176.000 -0.147 0.000 1.008 188 Q CA 0.129 55.874 55.803 -0.097 0.000 0.841 188 Q CB 1.813 30.523 28.738 -0.046 0.000 1.220 188 Q HN 0.909 nan 8.270 nan 0.000 0.474 189 A N 2.155 124.855 122.820 -0.200 0.000 2.374 189 A HA 0.864 5.184 4.320 -0.000 0.000 0.305 189 A C -0.622 176.933 177.584 -0.049 0.000 1.053 189 A CA -0.575 51.256 52.037 -0.344 0.000 0.726 189 A CB 1.465 19.890 19.000 -0.958 0.000 1.229 189 A HN 0.491 nan 8.150 nan 0.000 0.431 190 T N 1.217 115.854 114.554 0.137 0.000 2.876 190 T HA 0.600 4.949 4.350 -0.000 0.000 0.289 190 T C -0.823 174.057 174.700 0.301 0.000 1.014 190 T CA -0.365 61.852 62.100 0.195 0.000 0.986 190 T CB 1.601 70.508 68.868 0.065 0.000 1.021 190 T HN 0.530 nan 8.240 nan 0.000 0.458 191 V N 4.457 124.495 119.914 0.207 0.000 2.495 191 V HA 0.656 4.776 4.120 -0.000 0.000 0.298 191 V C -0.042 176.110 176.094 0.098 0.000 1.031 191 V CA -0.806 61.575 62.300 0.134 0.000 0.871 191 V CB 1.242 33.122 31.823 0.096 0.000 0.988 191 V HN 0.827 nan 8.190 nan 0.000 0.432 192 I N 1.529 122.152 120.570 0.088 0.000 3.170 192 I HA 1.088 5.258 4.170 -0.000 0.000 0.312 192 I C 0.444 176.658 176.117 0.162 0.000 1.085 192 I CA -0.319 61.037 61.300 0.094 0.000 0.999 192 I CB 2.208 40.213 38.000 0.009 0.000 1.233 192 I HN 0.934 nan 8.210 nan 0.000 0.467 193 G N 1.874 110.810 108.800 0.227 0.000 2.482 193 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 193 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 193 G C -0.240 174.678 174.900 0.030 0.000 1.271 193 G CA -0.262 44.905 45.100 0.111 0.000 0.944 193 G HN 1.296 nan 8.290 nan 0.000 0.568 194 T N -2.741 111.794 114.554 -0.032 0.000 2.909 194 T HA 0.528 4.877 4.350 -0.000 0.000 0.286 194 T C 0.274 175.006 174.700 0.055 0.000 1.002 194 T CA 0.307 62.411 62.100 0.006 0.000 1.074 194 T CB 1.674 70.517 68.868 -0.042 0.000 0.984 194 T HN 1.282 nan 8.240 nan 0.000 0.495 195 H N 1.097 120.161 119.070 -0.009 0.000 3.330 195 H HA 0.532 5.088 4.556 -0.000 0.000 0.260 195 H C 0.509 175.829 175.328 -0.013 0.000 1.439 195 H CA 1.009 57.059 56.048 0.003 0.000 1.540 195 H CB -0.887 28.886 29.762 0.017 0.000 1.698 195 H HN 1.078 nan 8.280 nan 0.000 0.516 196 G N 2.535 111.199 108.800 -0.225 0.000 2.427 196 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.306 196 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.306 196 G C -0.135 174.676 174.900 -0.148 0.000 1.280 196 G CA -0.428 44.533 45.100 -0.231 0.000 0.837 196 G HN 0.315 nan 8.290 nan 0.000 0.482 197 D N -0.596 119.734 120.400 -0.117 0.000 2.309 197 D HA -0.046 4.594 4.640 -0.000 0.000 0.212 197 D C 1.824 178.088 176.300 -0.059 0.000 0.968 197 D CA 0.941 54.897 54.000 -0.073 0.000 0.882 197 D CB -0.054 40.709 40.800 -0.061 0.000 0.918 197 D HN 0.243 nan 8.370 nan 0.000 0.503 198 C N 1.240 120.499 119.300 -0.068 0.000 2.625 198 C HA 0.232 4.691 4.460 -0.000 0.000 0.285 198 C C 1.217 176.181 174.990 -0.044 0.000 1.279 198 C CA -0.731 58.252 59.018 -0.057 0.000 1.698 198 C CB -1.897 25.799 27.740 -0.074 0.000 1.821 198 C HN 0.320 nan 8.230 nan 0.000 0.600 199 M N -0.070 119.506 119.600 -0.039 0.000 2.250 199 M HA 0.328 4.808 4.480 -0.000 0.000 0.325 199 M C -0.673 175.627 176.300 0.001 0.000 1.084 199 M CA 1.038 56.333 55.300 -0.008 0.000 1.161 199 M CB 0.333 32.931 32.600 -0.003 0.000 1.481 199 M HN -0.091 nan 8.290 nan 0.000 0.449 200 V N 2.874 122.810 119.914 0.038 0.000 2.284 200 V HA 0.376 4.496 4.120 -0.000 0.000 0.274 200 V C -2.402 173.703 176.094 0.018 0.000 1.023 200 V CA -1.539 60.788 62.300 0.045 0.000 0.808 200 V CB 0.478 32.374 31.823 0.122 0.000 1.035 200 V HN 0.731 nan 8.190 nan 0.000 0.445 201 P HA 0.254 nan 4.420 nan 0.000 0.275 201 P C 0.042 177.385 177.300 0.071 0.000 1.276 201 P CA -0.057 62.905 63.100 -0.231 0.000 0.782 201 P CB 0.472 31.735 31.700 -0.728 0.000 0.851 202 L N 4.241 125.641 121.223 0.294 0.000 2.388 202 L HA -0.006 4.334 4.340 -0.000 0.000 0.252 202 L C 1.721 178.847 176.870 0.426 0.000 1.357 202 L CA -0.189 54.857 54.840 0.344 0.000 1.214 202 L CB -0.413 41.848 42.059 0.337 0.000 1.392 202 L HN 0.252 nan 8.230 nan 0.000 0.432 203 V N 1.016 121.156 119.914 0.377 0.000 2.324 203 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 203 V C 2.634 178.844 176.094 0.193 0.000 1.060 203 V CA 2.101 64.610 62.300 0.349 0.000 1.042 203 V CB -0.598 31.374 31.823 0.249 0.000 0.650 203 V HN 0.797 nan 8.190 nan 0.000 0.450 204 R N -1.434 119.149 120.500 0.137 0.000 2.193 204 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 204 R C 1.958 178.217 176.300 -0.069 0.000 1.110 204 R CA 1.542 57.644 56.100 0.003 0.000 0.988 204 R CB -0.140 30.113 30.300 -0.079 0.000 0.871 204 R HN 0.580 nan 8.270 nan 0.000 0.458 205 Y N 0.070 120.409 120.300 0.065 0.000 2.466 205 Y HA 0.206 4.756 4.550 -0.000 0.000 0.272 205 Y C 0.399 176.299 175.900 0.001 0.000 1.169 205 Y CA -0.283 57.841 58.100 0.039 0.000 1.285 205 Y CB 0.306 38.795 38.460 0.049 0.000 1.078 205 Y HN -0.073 nan 8.280 nan 0.000 0.523 206 I N 1.697 122.325 120.570 0.096 0.000 2.752 206 I HA -0.047 4.122 4.170 -0.000 0.000 0.289 206 I C 0.603 176.697 176.117 -0.038 0.000 1.197 206 I CA 0.735 62.007 61.300 -0.047 0.000 1.432 206 I CB 0.206 38.124 38.000 -0.136 0.000 1.359 206 I HN 0.120 nan 8.210 nan 0.000 0.571 207 T N 2.089 116.603 114.554 -0.066 0.000 2.906 207 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 207 T C 0.156 174.790 174.700 -0.109 0.000 1.075 207 T CA -0.793 61.280 62.100 -0.046 0.000 1.005 207 T CB 2.192 71.069 68.868 0.015 0.000 1.136 207 T HN 0.184 nan 8.240 nan 0.000 0.498 208 V N 0.457 120.313 119.914 -0.096 0.000 3.359 208 V HA 0.245 4.365 4.120 -0.000 0.000 0.245 208 V C -0.812 175.282 176.094 -0.001 0.000 1.247 208 V CA -0.037 62.191 62.300 -0.120 0.000 1.145 208 V CB -0.648 31.013 31.823 -0.270 0.000 0.906 208 V HN 0.849 nan 8.190 nan 0.000 0.464 209 P HA 0.096 nan 4.420 nan 0.000 0.335 209 P C 0.330 177.760 177.300 0.217 0.000 1.379 209 P CA 0.200 63.374 63.100 0.124 0.000 0.794 209 P CB 0.349 32.093 31.700 0.073 0.000 1.849 210 Q N -2.251 117.637 119.800 0.147 0.000 2.000 210 Q HA -0.296 4.043 4.340 -0.000 0.000 0.158 210 Q C 1.708 177.773 176.000 0.108 0.000 2.328 210 Q CA 2.738 58.603 55.803 0.104 0.000 1.025 210 Q CB -2.121 26.648 28.738 0.052 0.000 1.031 210 Q HN 0.449 nan 8.270 nan 0.000 0.714 211 K N -0.085 120.386 120.400 0.117 0.000 2.148 211 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 211 K C 1.370 177.919 176.600 -0.085 0.000 1.050 211 K CA 1.611 57.887 56.287 -0.018 0.000 0.942 211 K CB -0.361 32.072 32.500 -0.113 0.000 0.724 211 K HN 0.335 nan 8.250 nan 0.000 0.446 212 F N 0.125 120.077 119.950 0.004 0.000 2.325 212 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 212 F C 1.784 177.590 175.800 0.010 0.000 1.090 212 F CA 0.644 58.648 58.000 0.006 0.000 1.392 212 F CB -0.232 38.773 39.000 0.007 0.000 1.053 212 F HN -0.053 nan 8.300 nan 0.000 0.521 213 I N -0.087 120.593 120.570 0.182 0.000 2.193 213 I HA -0.265 3.904 4.170 -0.000 0.000 0.240 213 I C 2.525 178.677 176.117 0.058 0.000 1.084 213 I CA 1.292 62.656 61.300 0.107 0.000 1.365 213 I CB -0.483 37.570 38.000 0.087 0.000 1.064 213 I HN 0.004 nan 8.210 nan 0.000 0.410 214 K N 0.803 121.224 120.400 0.035 0.000 2.103 214 K HA -0.210 4.109 4.320 -0.000 0.000 0.207 214 K C 1.034 177.628 176.600 -0.010 0.000 1.048 214 K CA 1.622 57.913 56.287 0.006 0.000 0.930 214 K CB -0.002 32.494 32.500 -0.007 0.000 0.716 214 K HN 0.241 nan 8.250 nan 0.000 0.444 215 D N 0.319 120.701 120.400 -0.030 0.000 2.336 215 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 215 D C 0.687 176.981 176.300 -0.009 0.000 1.061 215 D CA 0.844 54.816 54.000 -0.047 0.000 0.875 215 D CB 0.106 40.835 40.800 -0.119 0.000 0.904 215 D HN 0.462 nan 8.370 nan 0.000 0.525 219 V N -0.970 119.014 119.914 0.116 0.000 3.160 219 V HA 1.018 5.138 4.120 -0.000 0.000 0.310 219 V C -0.343 175.797 176.094 0.077 0.000 1.181 219 V CA 0.073 62.428 62.300 0.090 0.000 1.047 219 V CB 1.648 33.526 31.823 0.091 0.000 1.068 219 V HN 0.447 nan 8.190 nan 0.000 0.441 220 T N -2.445 112.147 114.554 0.063 0.000 2.930 220 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 220 T C 0.587 175.321 174.700 0.057 0.000 1.052 220 T CA 0.191 62.323 62.100 0.054 0.000 1.017 220 T CB 2.137 71.030 68.868 0.041 0.000 1.137 220 T HN 0.873 nan 8.240 nan 0.000 0.511 221 E N 0.725 120.955 120.200 0.050 0.000 2.077 221 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 221 E C 1.912 178.542 176.600 0.050 0.000 0.989 221 E CA 1.559 57.990 56.400 0.051 0.000 0.800 221 E CB -0.258 29.467 29.700 0.041 0.000 0.746 221 E HN 0.660 nan 8.360 nan 0.000 0.452 222 K N 0.918 121.343 120.400 0.041 0.000 2.057 222 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 222 K C 1.166 177.790 176.600 0.041 0.000 1.049 222 K CA 1.112 57.420 56.287 0.035 0.000 0.931 222 K CB -0.426 32.089 32.500 0.025 0.000 0.714 222 K HN 0.270 nan 8.250 nan 0.000 0.440 226 E N 1.225 121.479 120.200 0.090 0.000 2.077 226 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 226 E C 1.471 178.104 176.600 0.055 0.000 0.989 226 E CA 1.293 57.733 56.400 0.066 0.000 0.800 226 E CB 0.204 29.932 29.700 0.045 0.000 0.746 226 E HN 0.338 nan 8.360 nan 0.000 0.452 227 E N 0.515 120.745 120.200 0.049 0.000 2.150 227 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 227 E C 2.112 178.749 176.600 0.061 0.000 0.985 227 E CA 0.607 57.024 56.400 0.028 0.000 0.814 227 E CB -0.032 29.669 29.700 0.002 0.000 0.752 227 E HN 0.374 nan 8.360 nan 0.000 0.466 228 I N 0.827 121.468 120.570 0.117 0.000 2.252 228 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 228 I C 2.459 178.682 176.117 0.177 0.000 1.102 228 I CA 0.901 62.326 61.300 0.209 0.000 1.385 228 I CB -0.290 37.902 38.000 0.321 0.000 1.064 228 I HN -0.005 nan 8.210 nan 0.000 0.414 229 A N 0.564 123.428 122.820 0.073 0.000 1.877 229 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 229 A C 2.192 179.730 177.584 -0.078 0.000 1.186 229 A CA 2.113 54.055 52.037 -0.158 0.000 0.620 229 A CB -0.586 18.350 19.000 -0.107 0.000 0.822 229 A HN 0.413 nan 8.150 nan 0.000 0.443 230 E N -0.307 119.893 120.200 0.001 0.000 2.058 230 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 230 E C 1.832 178.478 176.600 0.077 0.000 0.997 230 E CA 2.017 58.428 56.400 0.019 0.000 0.801 230 E CB -0.660 29.049 29.700 0.014 0.000 0.746 230 E HN 0.807 nan 8.360 nan 0.000 0.450 231 H N -1.317 117.726 119.070 -0.045 0.000 2.422 231 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 231 H C 1.518 176.889 175.328 0.072 0.000 1.098 231 H CA 1.522 57.527 56.048 -0.071 0.000 1.315 231 H CB 0.256 29.844 29.762 -0.289 0.000 1.382 231 H HN 0.225 nan 8.280 nan 0.000 0.523 232 T N 0.546 115.197 114.554 0.162 0.000 2.737 232 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 232 T C 1.866 176.597 174.700 0.052 0.000 1.038 232 T CA 1.412 63.578 62.100 0.110 0.000 1.144 232 T CB -0.037 68.774 68.868 -0.095 0.000 0.866 232 T HN 0.392 nan 8.240 nan 0.000 0.434 233 K N 0.975 121.381 120.400 0.010 0.000 2.063 233 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 233 K C 2.268 178.897 176.600 0.048 0.000 1.048 233 K CA 1.507 57.796 56.287 0.004 0.000 0.928 233 K CB -0.363 32.128 32.500 -0.015 0.000 0.713 233 K HN 0.394 nan 8.250 nan 0.000 0.442 234 V N -2.153 117.816 119.914 0.091 0.000 3.623 234 V HA 0.052 4.172 4.120 -0.000 0.000 0.271 234 V C 1.677 177.866 176.094 0.158 0.000 1.248 234 V CA 0.677 63.050 62.300 0.121 0.000 1.156 234 V CB 0.376 32.264 31.823 0.109 0.000 0.870 234 V HN 0.046 nan 8.190 nan 0.000 0.453 235 S N 2.070 117.868 115.700 0.163 0.000 2.374 235 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 235 S C 2.048 176.720 174.600 0.119 0.000 1.037 235 S CA 2.069 60.361 58.200 0.154 0.000 1.024 235 S CB -0.863 62.414 63.200 0.128 0.000 0.861 235 S HN 0.843 nan 8.310 nan 0.000 0.456 236 G N 1.100 109.986 108.800 0.143 0.000 2.459 236 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.217 236 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.217 236 G C 1.463 176.347 174.900 -0.028 0.000 1.183 236 G CA 1.001 46.183 45.100 0.136 0.000 0.776 236 G HN 0.577 nan 8.290 nan 0.000 0.552 237 G N 0.299 109.189 108.800 0.151 0.000 2.422 237 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 237 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 237 G C 1.530 176.400 174.900 -0.050 0.000 1.146 237 G CA 1.201 46.331 45.100 0.050 0.000 0.769 237 G HN 0.559 nan 8.290 nan 0.000 0.547 238 E N 0.091 120.308 120.200 0.029 0.000 2.085 238 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 238 E C 2.385 178.973 176.600 -0.019 0.000 0.994 238 E CA 0.942 57.360 56.400 0.031 0.000 0.801 238 E CB -0.207 29.557 29.700 0.107 0.000 0.743 238 E HN 0.525 nan 8.360 nan 0.000 0.453 239 I N 0.211 120.754 120.570 -0.045 0.000 2.353 239 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 239 I C 2.376 178.401 176.117 -0.154 0.000 1.119 239 I CA 0.314 61.572 61.300 -0.070 0.000 1.417 239 I CB -0.040 37.929 38.000 -0.053 0.000 1.078 239 I HN 0.065 nan 8.210 nan 0.000 0.421 240 V N 0.857 120.587 119.914 -0.307 0.000 2.282 240 V HA -0.264 3.855 4.120 -0.000 0.000 0.249 240 V C 1.459 177.404 176.094 -0.248 0.000 1.057 240 V CA 1.597 63.633 62.300 -0.440 0.000 1.032 240 V CB -0.666 30.592 31.823 -0.940 0.000 0.645 240 V HN 0.361 nan 8.190 nan 0.000 0.447 241 R N 0.385 120.783 120.500 -0.171 0.000 3.955 241 R HA 0.094 4.434 4.340 -0.000 0.000 0.170 241 R C 1.108 177.373 176.300 -0.058 0.000 1.821 241 R CA 0.404 56.453 56.100 -0.085 0.000 1.329 241 R CB -0.474 29.802 30.300 -0.041 0.000 1.345 241 R HN 0.562 nan 8.270 nan 0.000 0.763 242 G N 0.179 108.948 108.800 -0.053 0.000 2.884 242 G HA2 0.012 3.972 3.960 -0.000 0.000 0.198 242 G HA3 0.012 3.972 3.960 -0.000 0.000 0.198 242 G C 0.147 175.015 174.900 -0.054 0.000 1.083 242 G CA 0.035 45.108 45.100 -0.045 0.000 0.740 242 G HN 0.304 nan 8.290 nan 0.000 0.690 243 Q N -0.453 119.317 119.800 -0.050 0.000 2.394 243 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 243 Q C 0.286 176.249 176.000 -0.063 0.000 1.089 243 Q CA -0.262 55.509 55.803 -0.055 0.000 0.812 243 Q CB 2.769 31.482 28.738 -0.042 0.000 1.353 243 Q HN 0.622 nan 8.270 nan 0.000 0.438 244 G N 1.347 110.103 108.800 -0.073 0.000 2.749 244 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 244 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 244 G C -0.336 174.503 174.900 -0.102 0.000 1.364 244 G CA -0.076 44.983 45.100 -0.069 0.000 0.888 244 G HN 0.847 nan 8.290 nan 0.000 0.566 245 S N -1.128 114.542 115.700 -0.050 0.000 2.811 245 S HA 0.908 5.378 4.470 -0.000 0.000 0.311 245 S C 0.398 175.035 174.600 0.061 0.000 1.152 245 S CA 0.297 58.446 58.200 -0.085 0.000 0.864 245 S CB 1.271 64.404 63.200 -0.111 0.000 1.226 245 S HN 2.517 nan 8.310 nan 0.000 0.541 246 A N 0.367 123.196 122.820 0.015 0.000 2.531 246 A HA 0.474 4.794 4.320 -0.000 0.000 0.236 246 A C 0.131 177.771 177.584 0.093 0.000 1.062 246 A CA 0.323 52.362 52.037 0.005 0.000 0.760 246 A CB -0.753 18.244 19.000 -0.005 0.000 0.995 246 A HN 1.491 nan 8.150 nan 0.000 0.501 247 Y N -1.616 118.619 120.300 -0.109 0.000 2.449 247 Y HA 0.224 4.774 4.550 -0.000 0.000 0.278 247 Y C 1.420 177.245 175.900 -0.125 0.000 1.066 247 Y CA -0.163 57.844 58.100 -0.154 0.000 1.166 247 Y CB -0.408 37.900 38.460 -0.254 0.000 1.346 247 Y HN 0.511 nan 8.280 nan 0.000 0.562 248 Y N 1.574 121.737 120.300 -0.228 0.000 2.133 248 Y HA -0.058 4.491 4.550 -0.000 0.000 0.287 248 Y C 2.800 178.683 175.900 -0.028 0.000 1.134 248 Y CA 1.653 59.691 58.100 -0.104 0.000 1.133 248 Y CB -0.311 38.029 38.460 -0.200 0.000 0.987 248 Y HN 0.273 nan 8.280 nan 0.000 0.502 249 A N -0.082 122.806 122.820 0.112 0.000 1.897 249 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 249 A C -0.387 177.231 177.584 0.057 0.000 1.181 249 A CA 1.169 53.245 52.037 0.065 0.000 0.620 249 A CB -1.717 17.300 19.000 0.029 0.000 0.821 249 A HN 0.256 nan 8.150 nan 0.000 0.443 250 P HA -0.166 nan 4.420 nan 0.000 0.215 250 P C 1.842 179.177 177.300 0.057 0.000 1.157 250 P CA 2.121 65.248 63.100 0.046 0.000 0.868 250 P CB -0.115 31.618 31.700 0.056 0.000 0.788 251 A N -0.037 122.834 122.820 0.086 0.000 1.883 251 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 251 A C 2.338 179.976 177.584 0.089 0.000 1.186 251 A CA 2.386 54.480 52.037 0.096 0.000 0.624 251 A CB -1.688 17.394 19.000 0.136 0.000 0.822 251 A HN 0.198 nan 8.150 nan 0.000 0.444 252 A N -0.736 122.139 122.820 0.093 0.000 1.933 252 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 252 A C 2.425 180.041 177.584 0.054 0.000 1.175 252 A CA 2.016 54.096 52.037 0.072 0.000 0.628 252 A CB -0.745 18.293 19.000 0.064 0.000 0.814 252 A HN 0.464 nan 8.150 nan 0.000 0.444 253 S N -0.048 115.680 115.700 0.047 0.000 2.355 253 S HA -0.005 4.465 4.470 -0.000 0.000 0.222 253 S C 2.336 176.965 174.600 0.047 0.000 1.031 253 S CA 1.118 59.341 58.200 0.038 0.000 0.993 253 S CB -0.468 62.745 63.200 0.023 0.000 0.859 253 S HN 0.791 nan 8.310 nan 0.000 0.453 254 A N 1.129 123.976 122.820 0.046 0.000 1.902 254 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 254 A C 2.311 179.941 177.584 0.077 0.000 1.181 254 A CA 1.460 53.529 52.037 0.052 0.000 0.623 254 A CB -0.876 18.148 19.000 0.040 0.000 0.818 254 A HN 0.342 nan 8.150 nan 0.000 0.443 255 V N -0.245 119.714 119.914 0.075 0.000 2.515 255 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 255 V C 2.967 179.110 176.094 0.082 0.000 1.058 255 V CA 1.648 63.997 62.300 0.082 0.000 1.064 255 V CB -1.007 30.860 31.823 0.073 0.000 0.675 255 V HN 0.614 nan 8.190 nan 0.000 0.461 256 A N -0.526 122.336 122.820 0.070 0.000 1.930 256 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 256 A C 2.220 179.855 177.584 0.085 0.000 1.175 256 A CA 1.980 54.055 52.037 0.063 0.000 0.627 256 A CB -0.394 18.634 19.000 0.047 0.000 0.815 256 A HN 0.490 nan 8.150 nan 0.000 0.443 257 M N -0.612 119.052 119.600 0.107 0.000 2.099 257 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 257 M C 2.543 178.972 176.300 0.215 0.000 1.067 257 M CA 1.361 56.754 55.300 0.155 0.000 1.124 257 M CB -0.373 32.326 32.600 0.165 0.000 1.353 257 M HN 0.443 nan 8.290 nan 0.000 0.410 258 A N -0.084 122.864 122.820 0.214 0.000 1.940 258 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 258 A C 2.188 179.903 177.584 0.220 0.000 1.176 258 A CA 2.274 54.473 52.037 0.269 0.000 0.631 258 A CB -1.179 17.946 19.000 0.209 0.000 0.814 258 A HN 0.476 nan 8.150 nan 0.000 0.446 259 T N -0.803 113.831 114.554 0.133 0.000 2.777 259 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 259 T C 2.228 176.958 174.700 0.049 0.000 1.040 259 T CA 1.546 63.691 62.100 0.076 0.000 1.141 259 T CB -0.307 68.591 68.868 0.051 0.000 0.868 259 T HN 0.478 nan 8.240 nan 0.000 0.444 260 S N 0.355 116.095 115.700 0.066 0.000 2.400 260 S HA -0.087 4.383 4.470 -0.000 0.000 0.232 260 S C 1.641 176.251 174.600 0.016 0.000 1.025 260 S CA 0.921 59.144 58.200 0.037 0.000 0.993 260 S CB -0.436 62.798 63.200 0.056 0.000 0.808 260 S HN 0.503 nan 8.310 nan 0.000 0.478 261 F N 1.817 121.680 119.950 -0.146 0.000 2.118 261 F HA 0.150 4.677 4.527 -0.000 0.000 0.293 261 F C 1.724 177.418 175.800 -0.176 0.000 1.102 261 F CA 1.248 59.073 58.000 -0.291 0.000 1.247 261 F CB -0.623 38.025 39.000 -0.585 0.000 1.017 261 F HN 0.131 nan 8.300 nan 0.000 0.475 262 L N 0.334 121.392 121.223 -0.275 0.000 2.131 262 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 262 L C 1.175 177.886 176.870 -0.264 0.000 1.092 262 L CA 1.406 56.036 54.840 -0.350 0.000 0.759 262 L CB -0.727 41.288 42.059 -0.074 0.000 0.903 262 L HN 0.175 nan 8.230 nan 0.000 0.435 263 N N -0.757 117.845 118.700 -0.164 0.000 2.230 263 N HA -0.011 4.729 4.740 -0.000 0.000 0.202 263 N C -0.189 175.248 175.510 -0.122 0.000 1.119 263 N CA 0.089 53.068 53.050 -0.119 0.000 0.851 263 N CB -0.031 38.419 38.487 -0.063 0.000 0.990 263 N HN 0.077 nan 8.380 nan 0.000 0.497 264 D N 0.850 121.148 120.400 -0.171 0.000 2.704 264 D HA -0.212 4.428 4.640 -0.000 0.000 0.232 264 D C 0.345 176.602 176.300 -0.070 0.000 1.183 264 D CA 0.662 54.584 54.000 -0.131 0.000 0.647 264 D CB -0.751 39.969 40.800 -0.133 0.000 1.013 264 D HN 0.471 nan 8.370 nan 0.000 0.415 265 E N 0.667 120.838 120.200 -0.050 0.000 2.216 265 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 265 E C 0.688 177.279 176.600 -0.014 0.000 0.988 265 E CA 0.593 56.977 56.400 -0.026 0.000 0.834 265 E CB 0.033 29.725 29.700 -0.014 0.000 0.772 265 E HN 0.454 nan 8.360 nan 0.000 0.479 266 K N 1.064 121.459 120.400 -0.009 0.000 3.125 266 K HA -0.150 4.170 4.320 -0.000 0.000 0.268 266 K C -0.558 176.049 176.600 0.012 0.000 1.078 266 K CA 0.172 56.461 56.287 0.003 0.000 0.775 266 K CB -1.048 31.452 32.500 -0.001 0.000 1.253 266 K HN 0.048 nan 8.250 nan 0.000 0.486 267 R N 0.350 120.860 120.500 0.018 0.000 2.641 267 R HA 0.218 4.558 4.340 -0.000 0.000 0.269 267 R C 0.405 176.723 176.300 0.029 0.000 1.074 267 R CA -0.390 55.723 56.100 0.022 0.000 1.133 267 R CB 0.718 31.034 30.300 0.027 0.000 1.029 267 R HN -0.002 nan 8.270 nan 0.000 0.488 268 V N 5.170 125.098 119.914 0.025 0.000 2.304 268 V HA 0.322 4.441 4.120 -0.000 0.000 0.269 268 V C 0.360 176.473 176.094 0.031 0.000 1.036 268 V CA -0.173 62.144 62.300 0.027 0.000 0.840 268 V CB 0.258 32.090 31.823 0.016 0.000 1.036 268 V HN 0.483 nan 8.190 nan 0.000 0.466 269 I N 7.596 128.193 120.570 0.046 0.000 2.466 269 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 269 I C -2.376 173.776 176.117 0.057 0.000 1.026 269 I CA -2.135 59.195 61.300 0.050 0.000 1.078 269 I CB 3.040 41.077 38.000 0.061 0.000 1.249 269 I HN 0.368 nan 8.210 nan 0.000 0.429 270 P HA 0.184 nan 4.420 nan 0.000 0.276 270 P C -0.854 176.484 177.300 0.064 0.000 1.235 270 P CA -0.081 63.052 63.100 0.056 0.000 0.772 270 P CB 0.924 32.655 31.700 0.050 0.000 0.871 271 C N -0.261 119.085 119.300 0.077 0.000 3.320 271 C HA 0.558 5.018 4.460 -0.000 0.000 0.335 271 C C 0.192 175.241 174.990 0.100 0.000 1.430 271 C CA -0.967 58.097 59.018 0.076 0.000 1.271 271 C CB 1.080 28.870 27.740 0.084 0.000 1.609 271 C HN 0.500 nan 8.230 nan 0.000 0.457 272 S N 0.831 116.587 115.700 0.094 0.000 2.430 272 S HA 0.550 5.020 4.470 -0.000 0.000 0.282 272 S C -0.101 174.663 174.600 0.273 0.000 1.186 272 S CA -0.119 58.172 58.200 0.151 0.000 1.060 272 S CB -0.821 62.435 63.200 0.094 0.000 0.966 272 S HN 1.809 nan 8.310 nan 0.000 0.501 273 V N 4.213 124.312 119.914 0.309 0.000 2.864 273 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 273 V C -0.583 175.582 176.094 0.120 0.000 1.073 273 V CA -1.357 61.146 62.300 0.338 0.000 0.956 273 V CB 1.044 32.982 31.823 0.192 0.000 1.023 273 V HN 0.727 nan 8.190 nan 0.000 0.435 274 Y N 2.252 122.359 120.300 -0.322 0.000 2.620 274 Y HA 0.410 4.960 4.550 -0.000 0.000 0.330 274 Y C 0.234 175.920 175.900 -0.357 0.000 1.186 274 Y CA -0.174 57.373 58.100 -0.921 0.000 1.467 274 Y CB 0.367 38.359 38.460 -0.780 0.000 1.262 274 Y HN 0.905 nan 8.280 nan 0.000 0.550 275 C N 6.940 125.597 119.300 -1.072 0.000 2.295 275 C HA 0.269 4.729 4.460 -0.000 0.000 0.331 275 C C 0.667 175.154 174.990 -0.839 0.000 1.280 275 C CA -0.749 57.872 59.018 -0.661 0.000 1.746 275 C CB -0.273 27.258 27.740 -0.349 0.000 2.328 275 C HN 0.975 nan 8.230 nan 0.000 0.521 276 N N 1.005 119.473 118.700 -0.387 0.000 2.599 276 N HA 0.370 5.110 4.740 -0.000 0.000 0.309 276 N C 0.835 176.289 175.510 -0.092 0.000 1.743 276 N CA 0.639 53.569 53.050 -0.201 0.000 0.918 276 N CB 0.133 38.618 38.487 -0.002 0.000 1.339 276 N HN 1.074 nan 8.380 nan 0.000 0.493 277 G N 0.599 109.343 108.800 -0.093 0.000 2.481 277 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.200 277 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.200 277 G C -0.267 174.615 174.900 -0.030 0.000 1.012 277 G CA -0.667 44.405 45.100 -0.046 0.000 0.676 277 G HN 0.403 nan 8.290 nan 0.000 0.488 278 E N 0.505 120.689 120.200 -0.027 0.000 2.608 278 E HA 0.320 4.670 4.350 -0.000 0.000 0.259 278 E C 0.552 177.241 176.600 0.148 0.000 0.951 278 E CA 0.547 56.936 56.400 -0.018 0.000 0.945 278 E CB -0.346 29.418 29.700 0.108 0.000 0.916 278 E HN 0.613 nan 8.360 nan 0.000 0.477 279 Y N 0.934 121.219 120.300 -0.024 0.000 4.469 279 Y HA -0.319 4.231 4.550 -0.000 0.000 0.220 279 Y C 1.414 177.345 175.900 0.050 0.000 1.078 279 Y CA 0.844 58.951 58.100 0.012 0.000 1.881 279 Y CB -1.875 36.612 38.460 0.045 0.000 1.608 279 Y HN 0.877 nan 8.280 nan 0.000 0.634 280 G N -0.635 108.230 108.800 0.108 0.000 2.143 280 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 280 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 280 G C -0.045 174.891 174.900 0.060 0.000 0.981 280 G CA 0.131 45.273 45.100 0.069 0.000 0.665 280 G HN 0.486 nan 8.290 nan 0.000 0.528 281 L N -0.097 121.167 121.223 0.068 0.000 2.325 281 L HA 0.734 5.074 4.340 -0.000 0.000 0.279 281 L C 0.299 177.117 176.870 -0.086 0.000 1.054 281 L CA -0.782 54.061 54.840 0.006 0.000 0.804 281 L CB 1.370 43.447 42.059 0.029 0.000 1.200 281 L HN -0.110 nan 8.230 nan 0.000 0.436 282 K N 1.237 121.574 120.400 -0.105 0.000 2.482 282 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 282 K C -0.972 175.539 176.600 -0.148 0.000 0.969 282 K CA -0.963 55.235 56.287 -0.149 0.000 0.842 282 K CB 2.260 34.725 32.500 -0.059 0.000 1.359 282 K HN 0.680 nan 8.250 nan 0.000 0.441 286 F N 1.540 121.502 119.950 0.020 0.000 2.508 286 F HA 0.930 5.457 4.527 -0.000 0.000 0.325 286 F C -0.427 175.373 175.800 0.000 0.000 1.090 286 F CA -0.657 57.360 58.000 0.028 0.000 0.945 286 F CB 2.143 41.176 39.000 0.055 0.000 1.156 286 F HN 0.670 nan 8.300 nan 0.000 0.463 287 I N 0.201 120.881 120.570 0.183 0.000 2.882 287 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 287 I C -0.479 175.711 176.117 0.122 0.000 1.462 287 I CA -0.715 60.648 61.300 0.107 0.000 1.000 287 I CB 2.021 40.033 38.000 0.021 0.000 1.340 287 I HN 0.633 nan 8.210 nan 0.000 0.462 288 G N 6.189 115.053 108.800 0.106 0.000 2.299 288 G HA2 0.470 4.430 3.960 -0.000 0.000 0.256 288 G HA3 0.470 4.430 3.960 -0.000 0.000 0.256 288 G C -0.982 173.976 174.900 0.097 0.000 1.259 288 G CA 0.117 45.279 45.100 0.104 0.000 0.943 288 G HN 0.493 nan 8.290 nan 0.000 0.479 289 L N 3.807 125.078 121.223 0.081 0.000 2.540 289 L HA 0.454 4.794 4.340 -0.000 0.000 0.256 289 L C -2.305 174.601 176.870 0.060 0.000 1.001 289 L CA -2.282 52.589 54.840 0.051 0.000 0.843 289 L CB 3.384 45.489 42.059 0.078 0.000 1.436 289 L HN 0.318 nan 8.230 nan 0.000 0.410 290 P HA 0.343 nan 4.420 nan 0.000 0.275 290 P C -1.287 176.047 177.300 0.056 0.000 1.227 290 P CA -0.061 63.061 63.100 0.037 0.000 0.781 290 P CB 1.677 33.379 31.700 0.003 0.000 0.906 291 A N 2.598 125.455 122.820 0.062 0.000 2.602 291 A HA 0.602 4.922 4.320 -0.000 0.000 0.290 291 A C -1.284 176.340 177.584 0.066 0.000 1.114 291 A CA -0.623 51.457 52.037 0.072 0.000 0.683 291 A CB 1.278 20.338 19.000 0.101 0.000 1.281 291 A HN 0.259 nan 8.150 nan 0.000 0.416 292 V N 1.447 121.400 119.914 0.065 0.000 2.370 292 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 292 V C -0.462 175.673 176.094 0.069 0.000 1.023 292 V CA -0.094 62.239 62.300 0.055 0.000 0.857 292 V CB 1.024 32.871 31.823 0.039 0.000 0.985 292 V HN 0.602 nan 8.190 nan 0.000 0.443 293 I N 4.536 125.145 120.570 0.066 0.000 2.339 293 I HA 0.752 4.921 4.170 -0.000 0.000 0.290 293 I C 0.727 176.860 176.117 0.026 0.000 0.994 293 I CA 0.081 61.419 61.300 0.063 0.000 1.191 293 I CB 1.528 39.586 38.000 0.097 0.000 1.343 293 I HN 0.762 nan 8.210 nan 0.000 0.458 294 G N 2.922 111.728 108.800 0.011 0.000 2.870 294 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 294 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 294 G C 0.687 175.567 174.900 -0.032 0.000 1.324 294 G CA -0.120 44.970 45.100 -0.017 0.000 0.808 294 G HN 0.603 nan 8.290 nan 0.000 0.535 295 G N -0.523 108.204 108.800 -0.121 0.000 2.527 295 G HA2 0.225 4.185 3.960 -0.000 0.000 0.219 295 G HA3 0.225 4.185 3.960 -0.000 0.000 0.219 295 G C 1.117 175.983 174.900 -0.056 0.000 1.117 295 G CA 1.786 46.744 45.100 -0.236 0.000 0.759 295 G HN 1.294 nan 8.290 nan 0.000 0.556 296 A N -0.601 122.245 122.820 0.045 0.000 2.574 296 A HA 0.620 4.940 4.320 -0.000 0.000 0.283 296 A C 1.485 179.148 177.584 0.132 0.000 1.270 296 A CA 0.866 52.964 52.037 0.102 0.000 0.945 296 A CB -0.402 18.632 19.000 0.057 0.000 1.127 296 A HN 1.587 nan 8.150 nan 0.000 0.522 297 G N 0.386 109.259 108.800 0.122 0.000 2.527 297 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.268 297 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.268 297 G C -0.095 174.846 174.900 0.068 0.000 1.175 297 G CA -0.051 44.996 45.100 -0.089 0.000 0.962 297 G HN 0.486 nan 8.290 nan 0.000 0.560 298 I N 3.192 123.892 120.570 0.217 0.000 2.483 298 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 298 I C 1.135 177.327 176.117 0.124 0.000 1.112 298 I CA 0.380 61.792 61.300 0.186 0.000 1.350 298 I CB -0.409 37.724 38.000 0.221 0.000 1.419 298 I HN 0.530 nan 8.210 nan 0.000 0.523 302 V N 5.438 125.382 119.914 0.051 0.000 2.487 302 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 302 V C 0.210 176.327 176.094 0.039 0.000 1.028 302 V CA -0.703 61.633 62.300 0.060 0.000 0.860 302 V CB 1.739 33.605 31.823 0.070 0.000 0.991 302 V HN 0.571 nan 8.190 nan 0.000 0.427 303 I N 3.871 124.467 120.570 0.043 0.000 2.342 303 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 303 I C 0.440 176.574 176.117 0.027 0.000 1.010 303 I CA -0.002 61.306 61.300 0.014 0.000 1.308 303 I CB 1.028 39.030 38.000 0.003 0.000 1.400 303 I HN 0.665 nan 8.210 nan 0.000 0.488 304 E N 7.557 127.704 120.200 -0.089 0.000 2.081 304 E HA 0.412 4.762 4.350 -0.000 0.000 0.276 304 E C -1.166 175.313 176.600 -0.200 0.000 0.950 304 E CA -0.589 55.626 56.400 -0.310 0.000 0.776 304 E CB 0.943 30.324 29.700 -0.532 0.000 1.094 304 E HN 0.527 nan 8.360 nan 0.000 0.402 305 L N 3.502 124.695 121.223 -0.050 0.000 2.357 305 L HA 0.324 4.663 4.340 -0.000 0.000 0.273 305 L C 0.398 177.271 176.870 0.005 0.000 1.080 305 L CA -0.602 54.205 54.840 -0.054 0.000 0.803 305 L CB 1.275 43.226 42.059 -0.180 0.000 1.174 305 L HN 0.533 nan 8.230 nan 0.000 0.443 306 E N 2.774 123.022 120.200 0.080 0.000 2.290 306 E HA 0.349 4.699 4.350 -0.000 0.000 0.277 306 E C -1.076 175.637 176.600 0.189 0.000 1.035 306 E CA -0.208 56.252 56.400 0.099 0.000 0.873 306 E CB 0.971 30.730 29.700 0.099 0.000 1.029 306 E HN 0.321 nan 8.360 nan 0.000 0.419 307 L N 3.606 124.909 121.223 0.133 0.000 2.334 307 L HA 0.337 4.677 4.340 -0.000 0.000 0.276 307 L C 0.267 177.200 176.870 0.105 0.000 1.014 307 L CA -1.209 53.718 54.840 0.146 0.000 0.815 307 L CB 1.158 43.277 42.059 0.101 0.000 1.268 307 L HN 0.554 nan 8.230 nan 0.000 0.428 308 N N 0.508 119.265 118.700 0.096 0.000 2.405 308 N HA 0.033 4.773 4.740 -0.000 0.000 0.269 308 N C 0.630 176.179 175.510 0.065 0.000 1.249 308 N CA -0.559 52.528 53.050 0.061 0.000 0.974 308 N CB 0.472 38.981 38.487 0.038 0.000 1.204 308 N HN 0.687 nan 8.380 nan 0.000 0.565 309 E N -0.504 119.726 120.200 0.051 0.000 2.068 309 E HA -0.368 3.981 4.350 -0.000 0.000 0.207 309 E C 1.180 177.815 176.600 0.060 0.000 1.032 309 E CA 1.850 58.281 56.400 0.051 0.000 0.839 309 E CB -0.141 29.582 29.700 0.038 0.000 0.758 309 E HN 0.683 nan 8.360 nan 0.000 0.457 310 E N 0.563 120.796 120.200 0.055 0.000 2.110 310 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 310 E C 1.769 178.416 176.600 0.078 0.000 0.988 310 E CA 1.838 58.273 56.400 0.058 0.000 0.804 310 E CB -0.071 29.659 29.700 0.050 0.000 0.745 310 E HN 0.419 nan 8.360 nan 0.000 0.458 311 E N 0.059 120.313 120.200 0.091 0.000 2.072 311 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 311 E C 2.114 178.799 176.600 0.142 0.000 0.985 311 E CA 1.150 57.620 56.400 0.116 0.000 0.801 311 E CB -0.077 29.700 29.700 0.128 0.000 0.750 311 E HN 0.182 nan 8.360 nan 0.000 0.452 312 K N 1.046 121.525 120.400 0.131 0.000 2.057 312 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 312 K C 2.191 178.888 176.600 0.161 0.000 1.049 312 K CA 1.167 57.554 56.287 0.167 0.000 0.931 312 K CB -0.100 32.477 32.500 0.129 0.000 0.714 312 K HN -0.041 nan 8.250 nan 0.000 0.440 313 K N 1.455 121.919 120.400 0.107 0.000 2.032 313 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 313 K C 2.127 178.771 176.600 0.073 0.000 1.048 313 K CA 1.662 57.995 56.287 0.076 0.000 0.927 313 K CB 0.067 32.599 32.500 0.054 0.000 0.712 313 K HN 0.156 nan 8.250 nan 0.000 0.441 314 Q N -0.632 119.219 119.800 0.086 0.000 2.079 314 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 314 Q C 2.027 178.078 176.000 0.085 0.000 0.974 314 Q CA 1.701 57.547 55.803 0.071 0.000 0.840 314 Q CB -0.174 28.609 28.738 0.074 0.000 0.898 314 Q HN 0.358 nan 8.270 nan 0.000 0.430 315 F N 1.567 121.509 119.950 -0.015 0.000 2.171 315 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 315 F C 2.476 178.252 175.800 -0.040 0.000 1.090 315 F CA 1.486 59.459 58.000 -0.045 0.000 1.293 315 F CB 0.118 39.078 39.000 -0.067 0.000 1.013 315 F HN 0.029 nan 8.300 nan 0.000 0.486 316 Q N 1.132 120.952 119.800 0.033 0.000 2.170 316 Q HA -0.225 4.114 4.340 -0.000 0.000 0.203 316 Q C 2.107 178.032 176.000 -0.125 0.000 0.976 316 Q CA 1.840 57.612 55.803 -0.051 0.000 0.858 316 Q CB -0.328 28.434 28.738 0.040 0.000 0.907 316 Q HN 0.433 nan 8.270 nan 0.000 0.433 317 K N -0.654 119.691 120.400 -0.091 0.000 2.057 317 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 317 K C 2.108 178.622 176.600 -0.143 0.000 1.050 317 K CA 1.416 57.650 56.287 -0.089 0.000 0.935 317 K CB -0.176 32.294 32.500 -0.050 0.000 0.715 317 K HN 0.394 nan 8.250 nan 0.000 0.439 318 S N -0.240 115.332 115.700 -0.213 0.000 2.383 318 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 318 S C 2.034 176.453 174.600 -0.301 0.000 1.026 318 S CA 1.096 59.151 58.200 -0.243 0.000 0.981 318 S CB -0.478 62.560 63.200 -0.271 0.000 0.818 318 S HN 0.070 nan 8.310 nan 0.000 0.472 319 V N 3.188 122.833 119.914 -0.448 0.000 2.287 319 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 319 V C 2.482 178.462 176.094 -0.190 0.000 1.053 319 V CA 2.335 64.414 62.300 -0.369 0.000 1.027 319 V CB -0.852 30.737 31.823 -0.390 0.000 0.646 319 V HN 0.493 nan 8.190 nan 0.000 0.447 320 D N -0.373 119.936 120.400 -0.151 0.000 2.144 320 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 320 D C 1.882 178.133 176.300 -0.082 0.000 0.984 320 D CA 1.694 55.639 54.000 -0.093 0.000 0.834 320 D CB -0.287 40.471 40.800 -0.071 0.000 0.955 320 D HN 0.545 nan 8.370 nan 0.000 0.465 321 D N 0.353 120.695 120.400 -0.095 0.000 2.084 321 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 321 D C 2.037 178.296 176.300 -0.067 0.000 0.990 321 D CA 0.779 54.733 54.000 -0.078 0.000 0.826 321 D CB -0.109 40.640 40.800 -0.085 0.000 0.971 321 D HN -0.012 nan 8.370 nan 0.000 0.453 322 V N 0.086 119.953 119.914 -0.077 0.000 2.427 322 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 322 V C 2.203 178.276 176.094 -0.035 0.000 1.051 322 V CA 1.648 63.918 62.300 -0.051 0.000 1.048 322 V CB -0.358 31.435 31.823 -0.050 0.000 0.666 322 V HN 0.307 nan 8.190 nan 0.000 0.456 323 M N 0.149 119.721 119.600 -0.046 0.000 2.175 323 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 323 M C 2.087 178.373 176.300 -0.023 0.000 1.063 323 M CA 1.770 57.052 55.300 -0.029 0.000 1.119 323 M CB -0.662 31.916 32.600 -0.037 0.000 1.377 323 M HN 0.445 nan 8.290 nan 0.000 0.415 324 A N 0.856 123.657 122.820 -0.031 0.000 2.253 324 A HA -0.126 4.194 4.320 -0.000 0.000 0.203 324 A C 0.960 178.530 177.584 -0.023 0.000 1.272 324 A CA 0.643 52.664 52.037 -0.027 0.000 0.847 324 A CB -1.041 17.939 19.000 -0.033 0.000 0.772 324 A HN 0.619 nan 8.150 nan 0.000 0.494 325 N N -0.224 118.474 118.700 -0.003 0.000 2.388 325 N HA -0.341 4.399 4.740 -0.000 0.000 0.215 325 N C 1.238 176.751 175.510 0.006 0.000 0.727 325 N CA 2.473 55.529 53.050 0.011 0.000 1.608 325 N CB -0.667 37.837 38.487 0.028 0.000 0.907 325 N HN 0.791 nan 8.380 nan 0.000 0.830 326 K N 0.164 120.563 120.400 -0.001 0.000 2.025 326 K HA 0.078 4.397 4.320 -0.000 0.000 0.207 326 K C 2.090 178.685 176.600 -0.007 0.000 1.049 326 K CA 1.465 57.750 56.287 -0.003 0.000 0.933 326 K CB -0.219 32.276 32.500 -0.007 0.000 0.714 326 K HN 0.299 nan 8.250 nan 0.000 0.438 327 A N 0.488 123.301 122.820 -0.012 0.000 1.902 327 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 327 A C 2.237 179.811 177.584 -0.017 0.000 1.181 327 A CA 1.598 53.624 52.037 -0.017 0.000 0.623 327 A CB -0.711 18.276 19.000 -0.022 0.000 0.818 327 A HN 0.161 nan 8.150 nan 0.000 0.443 328 V N -0.133 119.773 119.914 -0.015 0.000 2.287 328 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 328 V C 3.074 179.161 176.094 -0.012 0.000 1.053 328 V CA 2.103 64.394 62.300 -0.015 0.000 1.027 328 V CB -1.206 30.612 31.823 -0.009 0.000 0.646 328 V HN 0.631 nan 8.190 nan 0.000 0.447 329 A N -0.237 122.580 122.820 -0.005 0.000 1.933 329 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 329 A C 2.397 179.976 177.584 -0.007 0.000 1.175 329 A CA 2.060 54.095 52.037 -0.003 0.000 0.628 329 A CB -0.740 18.263 19.000 0.005 0.000 0.814 329 A HN 0.595 nan 8.150 nan 0.000 0.444 330 A N -0.684 122.130 122.820 -0.010 0.000 1.972 330 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 330 A C 1.948 179.523 177.584 -0.016 0.000 1.169 330 A CA 1.422 53.452 52.037 -0.012 0.000 0.635 330 A CB -0.406 18.585 19.000 -0.013 0.000 0.810 330 A HN 0.460 nan 8.150 nan 0.000 0.446 331 L N -0.479 120.732 121.223 -0.020 0.000 2.607 331 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 331 L C 1.292 178.147 176.870 -0.025 0.000 1.123 331 L CA -0.215 54.609 54.840 -0.026 0.000 0.890 331 L CB -0.015 42.023 42.059 -0.034 0.000 1.103 331 L HN 0.498 nan 8.230 nan 0.000 0.468 332 Q N 1.698 121.486 119.800 -0.020 0.000 2.361 332 Q HA 0.209 4.549 4.340 -0.000 0.000 0.276 332 Q C -0.085 175.904 176.000 -0.017 0.000 1.022 332 Q CA -0.124 55.668 55.803 -0.018 0.000 0.898 332 Q CB 1.209 29.938 28.738 -0.015 0.000 1.246 332 Q HN 0.267 nan 8.270 nan 0.000 0.410 333 A N 5.477 128.287 122.820 -0.017 0.000 2.371 333 A HA 0.496 4.815 4.320 -0.000 0.000 0.257 333 A C -2.159 175.417 177.584 -0.013 0.000 1.089 333 A CA -1.141 50.888 52.037 -0.015 0.000 0.794 333 A CB -0.002 18.990 19.000 -0.013 0.000 1.029 333 A HN 0.676 nan 8.150 nan 0.000 0.488 334 P HA 0.000 nan 4.420 nan 0.000 0.216 334 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 334 P CB 0.000 31.694 31.700 -0.010 0.000 0.726