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 2z28_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANAVTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.559 174.600 -0.069 0.000 1.055 4 S CA 0.000 58.149 58.200 -0.086 0.000 1.107 4 S CB 0.000 63.136 63.200 -0.108 0.000 0.593 5 Q N 1.309 121.049 119.800 -0.100 0.000 2.361 5 Q HA 0.470 4.810 4.340 -0.000 0.000 0.276 5 Q C -0.948 175.094 176.000 0.070 0.000 1.022 5 Q CA -0.085 55.708 55.803 -0.017 0.000 0.898 5 Q CB 0.628 29.362 28.738 -0.006 0.000 1.246 5 Q HN 0.669 nan 8.270 nan 0.000 0.410 6 V N 5.409 125.412 119.914 0.149 0.000 2.555 6 V HA 0.420 4.540 4.120 -0.000 0.000 0.302 6 V C -0.302 175.934 176.094 0.238 0.000 1.038 6 V CA -0.732 61.693 62.300 0.208 0.000 0.887 6 V CB 1.737 33.628 31.823 0.113 0.000 0.991 6 V HN 0.708 nan 8.190 nan 0.000 0.434 7 L N 4.524 125.898 121.223 0.251 0.000 2.316 7 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 7 L C -0.159 176.780 176.870 0.115 0.000 1.006 7 L CA -0.350 54.555 54.840 0.109 0.000 0.836 7 L CB 1.524 43.512 42.059 -0.119 0.000 1.221 7 L HN 0.584 nan 8.230 nan 0.000 0.418 8 K N 5.613 126.074 120.400 0.102 0.000 2.185 8 K HA 0.682 5.002 4.320 -0.000 0.000 0.269 8 K C -0.909 175.788 176.600 0.161 0.000 0.987 8 K CA -0.515 55.841 56.287 0.115 0.000 0.865 8 K CB 1.260 33.791 32.500 0.051 0.000 1.090 8 K HN 0.594 nan 8.250 nan 0.000 0.450 9 I N -0.066 120.624 120.570 0.201 0.000 2.828 9 I HA 0.507 4.677 4.170 -0.000 0.000 0.302 9 I C -0.565 175.669 176.117 0.195 0.000 1.101 9 I CA -1.457 59.947 61.300 0.172 0.000 1.031 9 I CB 1.913 39.936 38.000 0.039 0.000 1.231 9 I HN 0.455 nan 8.210 nan 0.000 0.427 10 R N 2.380 122.906 120.500 0.044 0.000 2.638 10 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 10 R C 0.182 176.349 176.300 -0.223 0.000 1.006 10 R CA -0.231 55.665 56.100 -0.339 0.000 1.088 10 R CB 0.265 30.368 30.300 -0.329 0.000 0.950 10 R HN 0.578 nan 8.270 nan 0.000 0.419 11 R N 4.348 124.686 120.500 -0.271 0.000 2.504 11 R HA -0.018 4.322 4.340 -0.000 0.000 0.291 11 R C -1.948 174.263 176.300 -0.148 0.000 0.974 11 R CA -0.768 55.223 56.100 -0.181 0.000 1.077 11 R CB 0.348 30.548 30.300 -0.167 0.000 0.926 11 R HN 0.387 nan 8.270 nan 0.000 0.407 12 P HA 0.171 nan 4.420 nan 0.000 0.279 12 P C -1.185 176.147 177.300 0.055 0.000 1.282 12 P CA -0.195 62.871 63.100 -0.057 0.000 0.788 12 P CB 0.993 32.649 31.700 -0.073 0.000 1.139 13 D N -0.889 119.558 120.400 0.078 0.000 2.581 13 D HA 0.233 4.873 4.640 -0.000 0.000 0.232 13 D C -1.193 174.885 176.300 -0.370 0.000 1.143 13 D CA 0.006 53.899 54.000 -0.178 0.000 0.881 13 D CB 1.882 42.289 40.800 -0.655 0.000 1.500 13 D HN 0.298 nan 8.370 nan 0.000 0.458 14 D N 0.492 120.488 120.400 -0.674 0.000 2.441 14 D HA 0.192 4.832 4.640 -0.000 0.000 0.231 14 D C -0.322 175.627 176.300 -0.585 0.000 1.073 14 D CA -0.568 53.058 54.000 -0.623 0.000 0.850 14 D CB 0.366 40.704 40.800 -0.770 0.000 1.062 14 D HN 0.360 nan 8.370 nan 0.000 0.524 15 W N 2.083 123.366 121.300 -0.029 0.000 3.377 15 W HA 0.154 4.814 4.660 -0.000 0.000 0.277 15 W C 0.580 177.179 176.519 0.133 0.000 1.311 15 W CA -0.356 57.010 57.345 0.035 0.000 1.703 15 W CB -0.085 29.496 29.460 0.201 0.000 1.095 15 W HN 0.497 nan 8.180 nan 0.000 0.715 16 H N 0.114 119.224 119.070 0.068 0.000 3.287 16 H HA 0.369 4.924 4.556 -0.000 0.000 0.329 16 H C -1.758 173.557 175.328 -0.022 0.000 1.130 16 H CA -0.898 55.175 56.048 0.042 0.000 1.593 16 H CB 0.501 30.321 29.762 0.096 0.000 1.916 16 H HN -0.107 nan 8.280 nan 0.000 0.503 17 L N 4.799 126.065 121.223 0.073 0.000 2.431 17 L HA 0.433 4.773 4.340 -0.000 0.000 0.266 17 L C -1.541 175.263 176.870 -0.110 0.000 0.978 17 L CA -0.463 54.403 54.840 0.045 0.000 0.822 17 L CB 1.713 43.771 42.059 -0.002 0.000 1.310 17 L HN 0.687 nan 8.230 nan 0.000 0.409 18 H N 6.640 125.839 119.070 0.216 0.000 2.504 18 H HA 0.404 4.960 4.556 -0.000 0.000 0.322 18 H C 0.125 175.555 175.328 0.169 0.000 1.055 18 H CA -0.323 55.843 56.048 0.198 0.000 1.231 18 H CB 2.184 32.054 29.762 0.181 0.000 1.417 18 H HN 0.652 nan 8.280 nan 0.000 0.472 19 L N 2.305 123.692 121.223 0.272 0.000 2.664 19 L HA 0.068 4.408 4.340 -0.000 0.000 0.233 19 L C 0.660 177.670 176.870 0.232 0.000 1.113 19 L CA -0.025 54.951 54.840 0.226 0.000 0.896 19 L CB 0.194 42.363 42.059 0.184 0.000 1.163 19 L HN 0.531 nan 8.230 nan 0.000 0.497 20 R N 0.512 121.163 120.500 0.251 0.000 3.860 20 R HA -0.229 4.111 4.340 -0.000 0.000 0.460 20 R C -0.334 176.092 176.300 0.211 0.000 0.241 20 R CA 1.336 57.533 56.100 0.162 0.000 1.452 20 R CB -1.277 29.060 30.300 0.061 0.000 1.021 20 R HN 0.206 nan 8.270 nan 0.000 0.555 21 D N -1.645 118.830 120.400 0.126 0.000 2.677 21 D HA 0.553 5.193 4.640 -0.000 0.000 0.298 21 D C 0.618 176.974 176.300 0.094 0.000 1.250 21 D CA 1.079 55.163 54.000 0.140 0.000 0.888 21 D CB 1.101 41.920 40.800 0.032 0.000 1.397 21 D HN 0.759 nan 8.370 nan 0.000 0.461 22 G N 0.772 109.626 108.800 0.090 0.000 2.582 22 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.288 22 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.288 22 G C 0.684 175.619 174.900 0.058 0.000 1.247 22 G CA 0.860 45.997 45.100 0.063 0.000 0.972 22 G HN 0.570 nan 8.290 nan 0.000 0.557 23 D N -0.283 120.143 120.400 0.044 0.000 2.144 23 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 23 D C 2.446 178.767 176.300 0.034 0.000 0.984 23 D CA 1.874 55.897 54.000 0.038 0.000 0.834 23 D CB -0.246 40.573 40.800 0.032 0.000 0.955 23 D HN 0.442 nan 8.370 nan 0.000 0.465 24 M N 0.259 119.875 119.600 0.027 0.000 2.086 24 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 24 M C 1.902 178.216 176.300 0.025 0.000 1.067 24 M CA 1.076 56.377 55.300 0.003 0.000 1.116 24 M CB -0.294 32.293 32.600 -0.021 0.000 1.348 24 M HN 0.071 nan 8.290 nan 0.000 0.407 25 L N 0.684 121.945 121.223 0.063 0.000 1.997 25 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 25 L C 2.012 178.928 176.870 0.078 0.000 1.074 25 L CA 2.155 57.052 54.840 0.095 0.000 0.763 25 L CB -0.955 41.190 42.059 0.142 0.000 0.890 25 L HN 0.380 nan 8.230 nan 0.000 0.434 26 K N -1.243 119.196 120.400 0.064 0.000 2.063 26 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 26 K C 1.893 178.530 176.600 0.062 0.000 1.048 26 K CA 2.017 58.335 56.287 0.052 0.000 0.928 26 K CB -0.514 32.011 32.500 0.041 0.000 0.713 26 K HN 0.466 nan 8.250 nan 0.000 0.442 27 T N 0.787 115.385 114.554 0.072 0.000 2.777 27 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 27 T C 2.024 176.860 174.700 0.226 0.000 1.040 27 T CA 1.588 63.758 62.100 0.117 0.000 1.141 27 T CB -0.097 68.813 68.868 0.070 0.000 0.868 27 T HN 0.230 nan 8.240 nan 0.000 0.444 28 V N -0.766 119.256 119.914 0.180 0.000 2.992 28 V HA 0.119 4.238 4.120 -0.000 0.000 0.250 28 V C 2.338 178.619 176.094 0.312 0.000 1.090 28 V CA 0.396 62.889 62.300 0.322 0.000 1.101 28 V CB -0.963 30.946 31.823 0.143 0.000 0.743 28 V HN 0.239 nan 8.190 nan 0.000 0.468 29 V N 1.279 121.277 119.914 0.139 0.000 2.278 29 V HA -0.168 3.952 4.120 -0.000 0.000 0.251 29 V C 0.486 176.562 176.094 -0.030 0.000 1.062 29 V CA 3.217 65.525 62.300 0.014 0.000 1.038 29 V CB -1.791 30.022 31.823 -0.016 0.000 0.646 29 V HN 0.499 nan 8.190 nan 0.000 0.447 30 P HA -0.166 nan 4.420 nan 0.000 0.218 30 P C 1.262 178.501 177.300 -0.101 0.000 1.148 30 P CA 1.489 64.552 63.100 -0.063 0.000 0.822 30 P CB -0.142 31.455 31.700 -0.172 0.000 0.784 31 Y N -1.218 119.134 120.300 0.087 0.000 2.352 31 Y HA -0.131 4.419 4.550 -0.000 0.000 0.292 31 Y C 2.365 178.303 175.900 0.064 0.000 1.136 31 Y CA 1.423 59.575 58.100 0.087 0.000 1.227 31 Y CB -1.166 37.374 38.460 0.132 0.000 0.991 31 Y HN -0.028 nan 8.280 nan 0.000 0.545 32 T N -1.319 113.305 114.554 0.116 0.000 2.866 32 T HA -0.123 4.227 4.350 -0.000 0.000 0.250 32 T C 2.144 176.768 174.700 -0.126 0.000 1.033 32 T CA 1.366 63.487 62.100 0.035 0.000 1.145 32 T CB -0.454 68.294 68.868 -0.199 0.000 0.866 32 T HN 0.440 nan 8.240 nan 0.000 0.434 33 S N 2.547 118.014 115.700 -0.388 0.000 2.419 33 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 33 S C 1.964 176.449 174.600 -0.192 0.000 1.016 33 S CA 1.354 59.347 58.200 -0.345 0.000 0.974 33 S CB -0.571 62.533 63.200 -0.160 0.000 0.786 33 S HN 0.804 nan 8.310 nan 0.000 0.492 34 E N 1.020 121.027 120.200 -0.322 0.000 2.204 34 E HA -0.062 4.287 4.350 -0.000 0.000 0.194 34 E C 1.735 178.109 176.600 -0.377 0.000 0.989 34 E CA 1.197 57.182 56.400 -0.691 0.000 0.824 34 E CB -0.368 29.083 29.700 -0.414 0.000 0.756 34 E HN 0.667 nan 8.360 nan 0.000 0.477 35 I N -1.051 119.372 120.570 -0.245 0.000 3.443 35 I HA 0.074 4.243 4.170 -0.000 0.000 0.277 35 I C 0.205 176.085 176.117 -0.395 0.000 1.169 35 I CA -0.237 60.854 61.300 -0.349 0.000 1.419 35 I CB 0.405 38.094 38.000 -0.518 0.000 1.331 35 I HN -0.060 nan 8.210 nan 0.000 0.458 36 Y N 0.635 120.913 120.300 -0.037 0.000 2.310 36 Y HA 0.417 4.966 4.550 -0.000 0.000 0.326 36 Y C 1.371 177.327 175.900 0.093 0.000 1.151 36 Y CA -0.356 57.744 58.100 -0.000 0.000 1.195 36 Y CB 1.099 39.557 38.460 -0.002 0.000 1.210 36 Y HN -0.078 nan 8.280 nan 0.000 0.483 37 G N 2.568 111.439 108.800 0.118 0.000 2.396 37 G HA2 0.012 3.972 3.960 -0.000 0.000 0.214 37 G HA3 0.012 3.972 3.960 -0.000 0.000 0.214 37 G C 0.345 175.206 174.900 -0.065 0.000 1.166 37 G CA 0.188 45.309 45.100 0.035 0.000 0.793 37 G HN 0.509 nan 8.290 nan 0.000 0.533 38 R N -1.230 119.176 120.500 -0.156 0.000 2.808 38 R HA 0.701 5.041 4.340 -0.000 0.000 0.272 38 R C -1.358 174.727 176.300 -0.357 0.000 0.995 38 R CA -0.481 55.372 56.100 -0.412 0.000 0.917 38 R CB 2.305 32.315 30.300 -0.484 0.000 1.217 38 R HN 0.217 nan 8.270 nan 0.000 0.471 39 A N 1.938 124.539 122.820 -0.364 0.000 2.515 39 A HA 0.510 4.830 4.320 -0.000 0.000 0.298 39 A C -1.024 176.378 177.584 -0.302 0.000 1.059 39 A CA -0.722 51.125 52.037 -0.317 0.000 0.698 39 A CB 1.227 20.234 19.000 0.011 0.000 1.289 39 A HN 0.505 nan 8.150 nan 0.000 0.404 40 I N 2.754 123.150 120.570 -0.291 0.000 2.421 40 I HA 0.128 4.297 4.170 -0.000 0.000 0.291 40 I C -0.109 175.963 176.117 -0.075 0.000 1.089 40 I CA 0.185 61.414 61.300 -0.119 0.000 1.354 40 I CB 0.523 38.525 38.000 0.003 0.000 1.413 40 I HN 0.286 nan 8.210 nan 0.000 0.513 41 V N 7.736 127.631 119.914 -0.032 0.000 2.385 41 V HA 0.226 4.346 4.120 -0.000 0.000 0.269 41 V C 0.776 176.899 176.094 0.048 0.000 1.043 41 V CA -0.625 61.684 62.300 0.014 0.000 0.906 41 V CB 1.079 32.916 31.823 0.022 0.000 0.995 41 V HN 0.566 nan 8.190 nan 0.000 0.467 42 M N 7.891 127.466 119.600 -0.041 0.000 2.226 42 M HA 0.292 4.772 4.480 -0.000 0.000 0.324 42 M C -1.510 174.915 176.300 0.208 0.000 1.112 42 M CA -2.204 53.078 55.300 -0.031 0.000 1.176 42 M CB 0.707 33.112 32.600 -0.326 0.000 1.430 42 M HN 0.333 nan 8.290 nan 0.000 0.462 43 P HA 0.088 nan 4.420 nan 0.000 0.272 43 P C -0.296 177.234 177.300 0.383 0.000 1.408 43 P CA 0.117 63.409 63.100 0.321 0.000 0.996 43 P CB -0.271 31.614 31.700 0.308 0.000 1.481 44 N N 1.311 120.250 118.700 0.397 0.000 3.111 44 N HA 0.044 4.784 4.740 -0.000 0.000 0.302 44 N C 0.055 175.655 175.510 0.150 0.000 1.317 44 N CA -0.058 53.193 53.050 0.336 0.000 1.151 44 N CB -0.804 37.781 38.487 0.164 0.000 1.456 44 N HN 0.173 nan 8.380 nan 0.000 0.547 45 L N -0.208 121.049 121.223 0.057 0.000 2.475 45 L HA 0.446 4.786 4.340 -0.000 0.000 0.253 45 L C 0.633 177.470 176.870 -0.055 0.000 1.198 45 L CA -0.933 53.876 54.840 -0.051 0.000 0.814 45 L CB 0.431 42.370 42.059 -0.201 0.000 1.134 45 L HN 0.260 nan 8.230 nan 0.000 0.478 46 A N 1.838 124.629 122.820 -0.048 0.000 2.399 46 A HA 0.602 4.922 4.320 -0.000 0.000 0.327 46 A C -1.988 175.578 177.584 -0.029 0.000 1.367 46 A CA -1.081 50.944 52.037 -0.019 0.000 0.842 46 A CB -0.405 18.601 19.000 0.011 0.000 1.142 46 A HN 0.545 nan 8.150 nan 0.000 0.495 47 P HA 0.498 nan 4.420 nan 0.000 0.276 47 P C -2.915 174.263 177.300 -0.203 0.000 1.252 47 P CA -1.360 61.658 63.100 -0.137 0.000 0.802 47 P CB 0.326 31.930 31.700 -0.160 0.000 1.035 48 P HA 0.030 nan 4.420 nan 0.000 0.272 48 P C -0.408 176.810 177.300 -0.136 0.000 1.240 48 P CA -0.158 62.784 63.100 -0.263 0.000 0.791 48 P CB 0.432 31.729 31.700 -0.672 0.000 0.978 49 V N 2.198 122.121 119.914 0.016 0.000 2.370 49 V HA 0.128 4.248 4.120 -0.000 0.000 0.257 49 V C 1.438 177.611 176.094 0.133 0.000 1.064 49 V CA 0.725 63.085 62.300 0.099 0.000 0.975 49 V CB -0.346 31.594 31.823 0.195 0.000 1.067 49 V HN 0.822 nan 8.190 nan 0.000 0.485 50 T N -0.524 114.086 114.554 0.093 0.000 3.111 50 T HA 0.227 4.577 4.350 -0.000 0.000 0.284 50 T C 0.382 175.175 174.700 0.155 0.000 0.983 50 T CA 0.312 62.457 62.100 0.075 0.000 0.900 50 T CB 0.311 69.169 68.868 -0.016 0.000 1.132 50 T HN 0.681 nan 8.240 nan 0.000 0.531 51 T N -1.859 112.850 114.554 0.257 0.000 2.883 51 T HA 0.599 4.949 4.350 -0.000 0.000 0.301 51 T C 1.028 175.918 174.700 0.316 0.000 1.158 51 T CA -0.490 61.773 62.100 0.272 0.000 1.007 51 T CB 1.675 70.622 68.868 0.131 0.000 1.186 51 T HN -0.200 nan 8.240 nan 0.000 0.499 52 V N 0.986 120.992 119.914 0.153 0.000 2.343 52 V HA -0.127 3.992 4.120 -0.000 0.000 0.247 52 V C 2.777 178.830 176.094 -0.068 0.000 1.051 52 V CA 2.358 64.577 62.300 -0.135 0.000 1.036 52 V CB -0.849 30.885 31.823 -0.148 0.000 0.654 52 V HN 1.075 nan 8.190 nan 0.000 0.451 53 E N 0.295 120.498 120.200 0.005 0.000 2.077 53 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 53 E C 2.236 178.859 176.600 0.039 0.000 0.989 53 E CA 1.391 57.798 56.400 0.012 0.000 0.800 53 E CB -0.210 29.502 29.700 0.020 0.000 0.746 53 E HN 0.565 nan 8.360 nan 0.000 0.452 54 A N 1.029 123.892 122.820 0.071 0.000 1.933 54 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 54 A C 2.333 180.007 177.584 0.150 0.000 1.175 54 A CA 1.701 53.794 52.037 0.095 0.000 0.628 54 A CB -0.592 18.461 19.000 0.089 0.000 0.814 54 A HN 0.410 nan 8.150 nan 0.000 0.444 55 A N -0.652 122.264 122.820 0.159 0.000 1.929 55 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 55 A C 2.203 179.846 177.584 0.098 0.000 1.176 55 A CA 1.509 53.665 52.037 0.198 0.000 0.628 55 A CB -0.821 18.270 19.000 0.151 0.000 0.816 55 A HN 0.330 nan 8.150 nan 0.000 0.444 56 V N 0.025 119.946 119.914 0.012 0.000 2.287 56 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 56 V C 3.076 179.193 176.094 0.038 0.000 1.053 56 V CA 2.101 64.397 62.300 -0.006 0.000 1.027 56 V CB -1.219 30.584 31.823 -0.033 0.000 0.646 56 V HN 0.607 nan 8.190 nan 0.000 0.447 57 A N -1.135 121.727 122.820 0.069 0.000 1.902 57 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 57 A C 2.202 179.879 177.584 0.156 0.000 1.181 57 A CA 2.028 54.118 52.037 0.089 0.000 0.623 57 A CB -0.755 18.294 19.000 0.081 0.000 0.818 57 A HN 0.612 nan 8.150 nan 0.000 0.443 58 Y N 0.581 120.903 120.300 0.038 0.000 2.200 58 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 58 Y C 2.438 178.370 175.900 0.052 0.000 1.137 58 Y CA 1.740 59.872 58.100 0.053 0.000 1.163 58 Y CB -0.665 37.839 38.460 0.074 0.000 0.988 58 Y HN 0.370 nan 8.280 nan 0.000 0.518 59 R N -0.097 120.393 120.500 -0.017 0.000 2.096 59 R HA -0.277 4.063 4.340 -0.000 0.000 0.240 59 R C 2.336 178.596 176.300 -0.067 0.000 1.139 59 R CA 2.073 58.105 56.100 -0.115 0.000 0.952 59 R CB -0.343 29.916 30.300 -0.068 0.000 0.854 59 R HN 0.322 nan 8.270 nan 0.000 0.436 60 Q N 0.546 120.339 119.800 -0.011 0.000 2.084 60 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 60 Q C 1.944 177.955 176.000 0.018 0.000 0.978 60 Q CA 1.788 57.593 55.803 0.003 0.000 0.844 60 Q CB -0.037 28.710 28.738 0.015 0.000 0.898 60 Q HN 0.330 nan 8.270 nan 0.000 0.426 61 R N -0.475 120.054 120.500 0.048 0.000 2.096 61 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 61 R C 2.307 178.630 176.300 0.039 0.000 1.127 61 R CA 1.507 57.650 56.100 0.071 0.000 0.968 61 R CB -0.403 29.990 30.300 0.155 0.000 0.861 61 R HN 0.350 nan 8.270 nan 0.000 0.440 62 I N 0.777 121.331 120.570 -0.027 0.000 2.202 62 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 62 I C 2.256 178.397 176.117 0.040 0.000 1.091 62 I CA 1.272 62.556 61.300 -0.026 0.000 1.368 62 I CB -0.257 37.672 38.000 -0.119 0.000 1.058 62 I HN 0.118 nan 8.210 nan 0.000 0.410 63 L N 0.281 121.520 121.223 0.026 0.000 2.042 63 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 63 L C 2.171 179.060 176.870 0.031 0.000 1.076 63 L CA 1.263 56.128 54.840 0.041 0.000 0.749 63 L CB -0.830 41.233 42.059 0.008 0.000 0.893 63 L HN 0.274 nan 8.230 nan 0.000 0.432 64 D N 0.375 120.788 120.400 0.021 0.000 2.158 64 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 64 D C 1.983 178.290 176.300 0.012 0.000 0.995 64 D CA 1.667 55.677 54.000 0.016 0.000 0.846 64 D CB 0.006 40.819 40.800 0.022 0.000 0.941 64 D HN 0.380 nan 8.370 nan 0.000 0.456 65 A N 0.105 122.937 122.820 0.020 0.000 2.275 65 A HA 0.157 4.477 4.320 -0.000 0.000 0.212 65 A C 0.848 178.425 177.584 -0.013 0.000 1.201 65 A CA -0.157 51.886 52.037 0.010 0.000 0.843 65 A CB 0.351 19.367 19.000 0.027 0.000 0.873 65 A HN 0.023 nan 8.150 nan 0.000 0.492 66 V N 2.536 122.451 119.914 0.002 0.000 2.479 66 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 66 V C -2.138 173.879 176.094 -0.128 0.000 1.031 66 V CA -1.221 61.066 62.300 -0.021 0.000 1.038 66 V CB 0.474 32.354 31.823 0.094 0.000 0.981 66 V HN 0.272 nan 8.190 nan 0.000 0.478 67 P HA 0.140 nan 4.420 nan 0.000 0.267 67 P C -0.136 176.939 177.300 -0.376 0.000 1.200 67 P CA -0.054 62.801 63.100 -0.409 0.000 0.772 67 P CB 0.430 31.708 31.700 -0.703 0.000 0.855 68 A N 2.701 125.397 122.820 -0.207 0.000 2.580 68 A HA 0.359 4.679 4.320 -0.000 0.000 0.244 68 A C 1.578 179.120 177.584 -0.070 0.000 1.045 68 A CA 0.908 52.883 52.037 -0.103 0.000 0.761 68 A CB -1.491 17.473 19.000 -0.061 0.000 0.962 68 A HN 0.907 nan 8.150 nan 0.000 0.512 69 G N 1.826 110.629 108.800 0.005 0.000 2.195 69 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 69 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 69 G C 0.163 175.180 174.900 0.194 0.000 0.984 69 G CA 0.470 45.618 45.100 0.080 0.000 0.633 69 G HN 1.101 nan 8.290 nan 0.000 0.525 70 H N 1.042 120.123 119.070 0.019 0.000 2.767 70 H HA 0.333 4.889 4.556 -0.000 0.000 0.316 70 H C -0.622 174.746 175.328 0.067 0.000 1.059 70 H CA -0.259 55.810 56.048 0.036 0.000 1.461 70 H CB 1.171 30.953 29.762 0.033 0.000 1.475 70 H HN 0.104 nan 8.280 nan 0.000 0.531 71 D N 4.598 125.093 120.400 0.160 0.000 2.494 71 D HA 0.063 4.703 4.640 -0.000 0.000 0.217 71 D C -1.233 175.154 176.300 0.144 0.000 1.153 71 D CA -0.226 53.836 54.000 0.102 0.000 0.954 71 D CB -0.594 40.228 40.800 0.036 0.000 1.034 71 D HN 0.243 nan 8.370 nan 0.000 0.518 72 F N 1.880 121.835 119.950 0.008 0.000 2.547 72 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 72 F C -0.985 174.792 175.800 -0.037 0.000 1.121 72 F CA -0.619 57.375 58.000 -0.011 0.000 0.911 72 F CB 2.030 41.048 39.000 0.029 0.000 1.179 72 F HN -0.096 nan 8.300 nan 0.000 0.443 73 T N 7.703 121.647 114.554 -1.017 0.000 2.833 73 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 73 T C -2.890 171.160 174.700 -1.083 0.000 1.015 73 T CA -1.318 60.303 62.100 -0.798 0.000 0.963 73 T CB 1.494 70.109 68.868 -0.421 0.000 0.955 73 T HN 0.311 nan 8.240 nan 0.000 0.449 74 P HA 0.324 nan 4.420 nan 0.000 0.281 74 P C -0.837 176.288 177.300 -0.293 0.000 1.252 74 P CA -0.507 62.302 63.100 -0.486 0.000 0.778 74 P CB 0.813 32.383 31.700 -0.216 0.000 0.895 75 L N 4.252 125.337 121.223 -0.231 0.000 2.262 75 L HA 0.356 4.696 4.340 -0.000 0.000 0.288 75 L C 0.774 177.636 176.870 -0.014 0.000 1.035 75 L CA -0.711 54.056 54.840 -0.120 0.000 0.820 75 L CB 0.654 42.625 42.059 -0.146 0.000 1.204 75 L HN 0.194 nan 8.230 nan 0.000 0.424 76 M N 2.402 122.035 119.600 0.056 0.000 2.247 76 M HA 0.400 4.879 4.480 -0.000 0.000 0.326 76 M C 0.407 176.876 176.300 0.282 0.000 1.134 76 M CA -0.225 55.174 55.300 0.166 0.000 1.136 76 M CB 1.033 33.745 32.600 0.187 0.000 1.454 76 M HN 0.568 nan 8.290 nan 0.000 0.467 77 T N -1.878 112.852 114.554 0.294 0.000 2.916 77 T HA 0.544 4.893 4.350 -0.000 0.000 0.292 77 T C -0.726 174.028 174.700 0.090 0.000 1.055 77 T CA -0.888 61.330 62.100 0.196 0.000 1.009 77 T CB 1.924 70.840 68.868 0.080 0.000 1.118 77 T HN 0.765 nan 8.240 nan 0.000 0.497 78 C N 2.617 121.699 119.300 -0.363 0.000 2.319 78 C HA 0.557 5.016 4.460 -0.000 0.000 0.335 78 C C -0.149 174.759 174.990 -0.135 0.000 1.274 78 C CA -0.878 57.807 59.018 -0.554 0.000 1.806 78 C CB -0.936 26.058 27.740 -1.243 0.000 2.329 78 C HN 0.940 nan 8.230 nan 0.000 0.524 79 Y N 6.203 126.451 120.300 -0.087 0.000 2.436 79 Y HA 0.389 4.939 4.550 -0.000 0.000 0.336 79 Y C 0.277 176.166 175.900 -0.019 0.000 1.049 79 Y CA -0.225 57.891 58.100 0.027 0.000 1.294 79 Y CB 0.427 38.927 38.460 0.067 0.000 1.179 79 Y HN 0.585 nan 8.280 nan 0.000 0.520 80 L N 6.735 128.079 121.223 0.202 0.000 2.410 80 L HA 0.234 4.573 4.340 -0.000 0.000 0.273 80 L C 0.353 177.389 176.870 0.277 0.000 1.152 80 L CA -0.008 54.921 54.840 0.147 0.000 0.855 80 L CB 0.508 42.593 42.059 0.043 0.000 1.129 80 L HN 0.706 nan 8.230 nan 0.000 0.463 81 T N -2.431 112.221 114.554 0.162 0.000 2.901 81 T HA 0.261 4.611 4.350 -0.000 0.000 0.293 81 T C 0.413 175.160 174.700 0.079 0.000 1.084 81 T CA -0.837 61.340 62.100 0.130 0.000 1.008 81 T CB 1.931 70.837 68.868 0.063 0.000 1.170 81 T HN 0.415 nan 8.240 nan 0.000 0.509 82 D N 1.109 121.551 120.400 0.071 0.000 2.158 82 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 82 D C 2.164 178.487 176.300 0.039 0.000 0.995 82 D CA 2.204 56.235 54.000 0.051 0.000 0.846 82 D CB -0.168 40.660 40.800 0.047 0.000 0.941 82 D HN 0.705 nan 8.370 nan 0.000 0.456 83 S N -0.541 115.181 115.700 0.035 0.000 2.548 83 S HA 0.043 4.512 4.470 -0.000 0.000 0.215 83 S C 0.749 175.365 174.600 0.027 0.000 0.976 83 S CA -0.535 57.681 58.200 0.028 0.000 0.908 83 S CB -0.207 63.007 63.200 0.023 0.000 0.781 83 S HN 0.143 nan 8.310 nan 0.000 0.519 84 L N 3.463 124.705 121.223 0.031 0.000 2.499 84 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 84 L C -0.130 176.761 176.870 0.034 0.000 1.195 84 L CA 0.317 55.177 54.840 0.033 0.000 0.882 84 L CB 0.169 42.246 42.059 0.031 0.000 1.133 84 L HN 0.096 nan 8.230 nan 0.000 0.483 85 D N 6.969 127.394 120.400 0.041 0.000 2.343 85 D HA 0.152 4.792 4.640 -0.000 0.000 0.255 85 D C -1.775 174.553 176.300 0.047 0.000 1.187 85 D CA -1.909 52.117 54.000 0.042 0.000 0.875 85 D CB 1.652 42.479 40.800 0.046 0.000 1.136 85 D HN 0.403 nan 8.370 nan 0.000 0.469 86 P HA -0.128 nan 4.420 nan 0.000 0.218 86 P C 0.823 178.155 177.300 0.053 0.000 1.146 86 P CA 0.811 63.932 63.100 0.034 0.000 0.813 86 P CB 0.335 32.047 31.700 0.020 0.000 0.778 87 N N -0.441 118.292 118.700 0.055 0.000 2.244 87 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 87 N C 1.742 177.307 175.510 0.092 0.000 1.016 87 N CA 1.059 54.148 53.050 0.065 0.000 0.866 87 N CB -0.621 37.896 38.487 0.050 0.000 0.980 87 N HN 0.241 nan 8.380 nan 0.000 0.430 88 E N 0.769 121.030 120.200 0.102 0.000 2.072 88 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 88 E C 1.838 178.582 176.600 0.241 0.000 0.985 88 E CA 0.536 57.024 56.400 0.147 0.000 0.801 88 E CB -0.327 29.453 29.700 0.135 0.000 0.750 88 E HN 0.150 nan 8.360 nan 0.000 0.452 89 L N 1.233 122.577 121.223 0.201 0.000 2.017 89 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 89 L C 2.297 179.340 176.870 0.288 0.000 1.073 89 L CA 2.389 57.369 54.840 0.234 0.000 0.745 89 L CB -0.753 41.341 42.059 0.058 0.000 0.894 89 L HN 0.320 nan 8.230 nan 0.000 0.432 90 E N -0.630 119.681 120.200 0.185 0.000 2.058 90 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 90 E C 2.447 179.180 176.600 0.222 0.000 0.997 90 E CA 1.452 57.969 56.400 0.195 0.000 0.801 90 E CB -0.206 29.567 29.700 0.122 0.000 0.746 90 E HN 0.449 nan 8.360 nan 0.000 0.450 91 R N -0.382 120.217 120.500 0.165 0.000 2.081 91 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 91 R C 2.398 178.754 176.300 0.093 0.000 1.131 91 R CA 1.617 57.782 56.100 0.109 0.000 0.960 91 R CB -0.561 29.784 30.300 0.075 0.000 0.856 91 R HN 0.291 nan 8.270 nan 0.000 0.436 92 G N -0.010 108.876 108.800 0.143 0.000 2.418 92 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 92 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 92 G C 1.218 176.188 174.900 0.115 0.000 1.158 92 G CA 0.553 45.619 45.100 -0.057 0.000 0.771 92 G HN 0.375 nan 8.290 nan 0.000 0.545 93 F N 2.215 122.277 119.950 0.186 0.000 2.102 93 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 93 F C 2.382 178.217 175.800 0.059 0.000 1.105 93 F CA 1.548 59.635 58.000 0.145 0.000 1.239 93 F CB -0.240 38.844 39.000 0.140 0.000 0.991 93 F HN 0.050 nan 8.300 nan 0.000 0.474 94 N N 0.677 119.420 118.700 0.071 0.000 2.223 94 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 94 N C 1.375 176.817 175.510 -0.112 0.000 1.016 94 N CA 1.575 54.591 53.050 -0.057 0.000 0.863 94 N CB -0.435 38.074 38.487 0.037 0.000 0.983 94 N HN 0.523 nan 8.380 nan 0.000 0.429 95 E N -0.687 119.461 120.200 -0.086 0.000 2.489 95 E HA 0.184 4.534 4.350 -0.000 0.000 0.193 95 E C 0.729 177.252 176.600 -0.129 0.000 1.057 95 E CA 0.193 56.533 56.400 -0.100 0.000 0.866 95 E CB 0.165 29.811 29.700 -0.090 0.000 0.916 95 E HN 0.354 nan 8.360 nan 0.000 0.500 96 G N 0.886 109.589 108.800 -0.161 0.000 2.159 96 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 96 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 96 G C 1.017 175.848 174.900 -0.115 0.000 0.977 96 G CA 0.444 45.452 45.100 -0.154 0.000 0.652 96 G HN 0.247 nan 8.290 nan 0.000 0.531 97 V N -0.280 119.543 119.914 -0.152 0.000 2.273 97 V HA 0.232 4.352 4.120 -0.000 0.000 0.242 97 V C 1.452 177.476 176.094 -0.117 0.000 1.035 97 V CA 1.525 63.690 62.300 -0.225 0.000 1.013 97 V CB -0.355 31.207 31.823 -0.435 0.000 0.652 97 V HN 0.338 nan 8.190 nan 0.000 0.452 98 F N 0.384 120.394 119.950 0.101 0.000 2.404 98 F HA 0.244 4.771 4.527 -0.000 0.000 0.358 98 F C 1.464 177.405 175.800 0.235 0.000 1.120 98 F CA -0.408 57.689 58.000 0.161 0.000 1.144 98 F CB 1.191 40.308 39.000 0.194 0.000 1.133 98 F HN -0.133 nan 8.300 nan 0.000 0.495 99 T N 2.252 117.040 114.554 0.389 0.000 2.978 99 T HA 0.238 4.588 4.350 -0.000 0.000 0.262 99 T C 0.562 175.537 174.700 0.457 0.000 1.063 99 T CA 0.891 63.214 62.100 0.372 0.000 1.140 99 T CB 0.120 69.136 68.868 0.248 0.000 0.886 99 T HN 0.668 nan 8.240 nan 0.000 0.470 100 A N -0.292 122.738 122.820 0.350 0.000 2.564 100 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 100 A C -1.346 176.277 177.584 0.064 0.000 1.102 100 A CA -0.428 51.739 52.037 0.216 0.000 0.660 100 A CB 0.672 19.842 19.000 0.283 0.000 1.283 100 A HN 0.332 nan 8.150 nan 0.000 0.430 104 Y N 4.335 124.548 120.300 -0.145 0.000 2.326 104 Y HA 0.611 5.161 4.550 -0.000 0.000 0.324 104 Y C -1.702 174.182 175.900 -0.027 0.000 1.291 104 Y CA -1.624 56.404 58.100 -0.119 0.000 1.348 104 Y CB 0.425 38.773 38.460 -0.186 0.000 1.294 104 Y HN 0.477 nan 8.280 nan 0.000 0.525 105 P HA -0.009 nan 4.420 nan 0.000 0.263 105 P C -1.038 176.352 177.300 0.151 0.000 1.175 105 P CA 0.104 63.275 63.100 0.118 0.000 0.761 105 P CB 0.348 32.079 31.700 0.052 0.000 0.794 106 A N 3.219 126.139 122.820 0.168 0.000 2.445 106 A HA 0.327 4.647 4.320 -0.000 0.000 0.242 106 A C 0.333 178.008 177.584 0.151 0.000 1.075 106 A CA 0.228 52.358 52.037 0.155 0.000 0.777 106 A CB -0.189 18.901 19.000 0.150 0.000 1.013 106 A HN 0.613 nan 8.150 nan 0.000 0.493 107 N N 0.671 119.445 118.700 0.124 0.000 2.503 107 N HA 0.352 5.092 4.740 -0.000 0.000 0.287 107 N C 0.329 175.880 175.510 0.069 0.000 1.096 107 N CA 0.199 53.310 53.050 0.102 0.000 0.936 107 N CB 1.926 40.465 38.487 0.087 0.000 1.570 107 N HN 0.579 nan 8.380 nan 0.000 0.504 108 A N 2.205 125.053 122.820 0.047 0.000 2.070 108 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 108 A C 1.614 179.209 177.584 0.019 0.000 1.159 108 A CA 2.019 54.070 52.037 0.024 0.000 0.656 108 A CB -0.300 18.698 19.000 -0.003 0.000 0.800 108 A HN 0.675 nan 8.150 nan 0.000 0.453 109 V N -3.640 116.285 119.914 0.018 0.000 3.621 109 V HA 0.173 4.293 4.120 -0.000 0.000 0.285 109 V C 0.608 176.706 176.094 0.008 0.000 1.346 109 V CA 0.284 62.589 62.300 0.008 0.000 1.104 109 V CB -1.076 30.747 31.823 0.000 0.000 0.913 109 V HN 0.202 nan 8.190 nan 0.000 0.432 110 T N 3.066 117.635 114.554 0.025 0.000 2.930 110 T HA 0.090 4.440 4.350 -0.000 0.000 0.306 110 T C 0.288 175.000 174.700 0.021 0.000 1.045 110 T CA 0.228 62.344 62.100 0.026 0.000 1.134 110 T CB 0.305 69.212 68.868 0.065 0.000 0.961 110 T HN 0.561 nan 8.240 nan 0.000 0.545 111 N N 1.471 120.171 118.700 -0.000 0.000 2.454 111 N HA -0.056 4.684 4.740 -0.000 0.000 0.254 111 N C 1.471 177.019 175.510 0.064 0.000 1.228 111 N CA 0.152 53.211 53.050 0.016 0.000 0.900 111 N CB 0.878 39.353 38.487 -0.021 0.000 1.089 111 N HN 0.689 nan 8.380 nan 0.000 0.449 112 S N 1.129 116.861 115.700 0.053 0.000 2.469 112 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 112 S C 1.671 176.301 174.600 0.051 0.000 0.998 112 S CA 1.253 59.485 58.200 0.052 0.000 0.957 112 S CB -0.277 62.945 63.200 0.038 0.000 0.764 112 S HN 0.620 nan 8.310 nan 0.000 0.514 113 S N -0.278 115.467 115.700 0.075 0.000 2.558 113 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 113 S C 1.048 175.581 174.600 -0.111 0.000 0.975 113 S CA 0.181 58.396 58.200 0.025 0.000 0.912 113 S CB -0.448 62.801 63.200 0.082 0.000 0.776 113 S HN 0.698 nan 8.310 nan 0.000 0.526 114 H N 0.069 119.065 119.070 -0.124 0.000 3.170 114 H HA 0.561 5.117 4.556 -0.000 0.000 0.264 114 H C 0.876 176.083 175.328 -0.202 0.000 1.113 114 H CA 0.271 56.177 56.048 -0.237 0.000 1.194 114 H CB 1.361 31.021 29.762 -0.170 0.000 1.553 114 H HN 0.543 nan 8.280 nan 0.000 0.538 115 G N -0.721 108.127 108.800 0.081 0.000 2.341 115 G HA2 0.373 4.333 3.960 -0.000 0.000 0.299 115 G HA3 0.373 4.333 3.960 -0.000 0.000 0.299 115 G C -1.789 173.214 174.900 0.171 0.000 1.274 115 G CA -0.543 44.689 45.100 0.219 0.000 0.853 115 G HN -0.019 nan 8.290 nan 0.000 0.493 116 V N 0.860 120.883 119.914 0.182 0.000 2.513 116 V HA 0.491 4.611 4.120 -0.000 0.000 0.299 116 V C 1.493 177.653 176.094 0.109 0.000 1.035 116 V CA 0.373 62.752 62.300 0.131 0.000 0.889 116 V CB 1.393 33.296 31.823 0.133 0.000 0.988 116 V HN 1.191 nan 8.190 nan 0.000 0.440 117 T N 0.000 114.603 114.554 0.081 0.000 2.894 117 T HA 0.092 4.442 4.350 -0.000 0.000 0.258 117 T C 0.677 175.419 174.700 0.070 0.000 1.043 117 T CA 0.729 62.870 62.100 0.067 0.000 1.141 117 T CB 0.120 69.016 68.868 0.046 0.000 0.873 117 T HN 0.854 nan 8.240 nan 0.000 0.449 118 S N -0.671 115.067 115.700 0.063 0.000 2.550 118 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 118 S C 0.553 175.183 174.600 0.049 0.000 1.145 118 S CA -0.596 57.640 58.200 0.059 0.000 0.852 118 S CB 1.761 64.985 63.200 0.041 0.000 1.119 118 S HN -0.075 nan 8.310 nan 0.000 0.465 119 V N 1.340 121.278 119.914 0.040 0.000 2.407 119 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 119 V C 2.348 178.446 176.094 0.007 0.000 1.055 119 V CA 2.449 64.762 62.300 0.022 0.000 1.049 119 V CB -1.049 30.772 31.823 -0.004 0.000 0.662 119 V HN 1.066 nan 8.190 nan 0.000 0.455 120 D N 0.428 120.830 120.400 0.003 0.000 2.149 120 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 120 D C 2.051 178.355 176.300 0.005 0.000 0.990 120 D CA 1.413 55.412 54.000 -0.002 0.000 0.839 120 D CB -0.105 40.693 40.800 -0.003 0.000 0.948 120 D HN 0.417 nan 8.370 nan 0.000 0.460 121 A N 0.069 122.898 122.820 0.014 0.000 2.119 121 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 121 A C 1.881 179.476 177.584 0.019 0.000 1.153 121 A CA 0.926 52.974 52.037 0.018 0.000 0.692 121 A CB -0.706 18.309 19.000 0.025 0.000 0.799 121 A HN 0.529 nan 8.150 nan 0.000 0.458 122 I N -5.311 115.270 120.570 0.019 0.000 3.856 122 I HA 0.237 4.407 4.170 -0.000 0.000 0.333 122 I C 1.194 177.314 176.117 0.005 0.000 1.525 122 I CA -0.256 61.054 61.300 0.017 0.000 1.173 122 I CB 0.268 38.284 38.000 0.027 0.000 1.175 122 I HN -0.101 nan 8.210 nan 0.000 0.424 123 M N 1.364 120.965 119.600 0.001 0.000 2.159 123 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 123 M C -0.333 175.962 176.300 -0.008 0.000 1.063 123 M CA 1.643 56.940 55.300 -0.006 0.000 1.110 123 M CB -2.161 30.434 32.600 -0.008 0.000 1.374 123 M HN 0.209 nan 8.290 nan 0.000 0.411 124 P HA -0.121 nan 4.420 nan 0.000 0.215 124 P C 2.019 179.315 177.300 -0.006 0.000 1.153 124 P CA 1.067 64.166 63.100 -0.002 0.000 0.853 124 P CB -0.093 31.609 31.700 0.004 0.000 0.788 125 V N -0.752 119.159 119.914 -0.005 0.000 2.453 125 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 125 V C 2.186 178.262 176.094 -0.030 0.000 1.048 125 V CA 1.534 63.827 62.300 -0.012 0.000 1.049 125 V CB -1.003 30.816 31.823 -0.006 0.000 0.672 125 V HN -0.017 nan 8.190 nan 0.000 0.457 126 L N -0.432 120.774 121.223 -0.028 0.000 2.093 126 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 126 L C 2.543 179.386 176.870 -0.045 0.000 1.085 126 L CA 1.873 56.689 54.840 -0.040 0.000 0.755 126 L CB -0.663 41.377 42.059 -0.031 0.000 0.904 126 L HN 0.373 nan 8.230 nan 0.000 0.435 127 E N -0.116 120.064 120.200 -0.033 0.000 2.077 127 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 127 E C 2.240 178.817 176.600 -0.038 0.000 0.989 127 E CA 1.007 57.388 56.400 -0.032 0.000 0.800 127 E CB -0.027 29.660 29.700 -0.021 0.000 0.746 127 E HN 0.210 nan 8.360 nan 0.000 0.452 128 R N 0.932 121.411 120.500 -0.036 0.000 2.081 128 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 128 R C 2.118 178.371 176.300 -0.078 0.000 1.131 128 R CA 1.507 57.584 56.100 -0.039 0.000 0.960 128 R CB -0.247 30.040 30.300 -0.022 0.000 0.856 128 R HN 0.140 nan 8.270 nan 0.000 0.436 129 M N 0.006 119.543 119.600 -0.106 0.000 2.108 129 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 129 M C 2.246 178.445 176.300 -0.169 0.000 1.066 129 M CA 2.093 57.283 55.300 -0.183 0.000 1.107 129 M CB -0.433 32.066 32.600 -0.168 0.000 1.356 129 M HN 0.307 nan 8.290 nan 0.000 0.406 130 E N 0.996 121.131 120.200 -0.108 0.000 2.051 130 E HA -0.252 4.097 4.350 -0.000 0.000 0.192 130 E C 2.013 178.567 176.600 -0.076 0.000 0.991 130 E CA 1.406 57.753 56.400 -0.087 0.000 0.799 130 E CB 0.000 29.665 29.700 -0.059 0.000 0.748 130 E HN 0.397 nan 8.360 nan 0.000 0.449 131 K N 0.747 121.111 120.400 -0.060 0.000 2.032 131 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 131 K C 2.283 178.863 176.600 -0.032 0.000 1.048 131 K CA 1.922 58.187 56.287 -0.037 0.000 0.927 131 K CB -0.307 32.179 32.500 -0.023 0.000 0.712 131 K HN 0.396 nan 8.250 nan 0.000 0.441 132 I N -3.754 116.782 120.570 -0.057 0.000 3.728 132 I HA 0.254 4.424 4.170 -0.000 0.000 0.307 132 I C 0.766 176.865 176.117 -0.029 0.000 1.276 132 I CA 0.647 61.940 61.300 -0.013 0.000 1.285 132 I CB 0.206 38.216 38.000 0.017 0.000 1.038 132 I HN 0.307 nan 8.210 nan 0.000 0.445 133 G N 2.482 111.206 108.800 -0.126 0.000 2.137 133 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 133 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 133 G C 0.096 174.841 174.900 -0.258 0.000 1.002 133 G CA 0.374 45.403 45.100 -0.119 0.000 0.702 133 G HN 0.566 nan 8.290 nan 0.000 0.515 134 M N 1.852 121.098 119.600 -0.591 0.000 2.146 134 M HA 0.471 4.951 4.480 -0.000 0.000 0.357 134 M C -1.940 174.163 176.300 -0.328 0.000 1.261 134 M CA -2.043 52.779 55.300 -0.795 0.000 1.106 134 M CB 1.076 33.014 32.600 -1.104 0.000 1.612 134 M HN 0.016 nan 8.290 nan 0.000 0.470 135 P HA 0.152 nan 4.420 nan 0.000 0.275 135 P C -1.361 175.895 177.300 -0.074 0.000 1.227 135 P CA -0.441 62.584 63.100 -0.125 0.000 0.781 135 P CB 0.746 32.341 31.700 -0.175 0.000 0.906 136 L N 4.019 125.211 121.223 -0.052 0.000 2.272 136 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 136 L C -0.822 176.029 176.870 -0.032 0.000 1.032 136 L CA -0.386 54.424 54.840 -0.051 0.000 0.810 136 L CB 0.357 42.384 42.059 -0.052 0.000 1.205 136 L HN 0.187 nan 8.230 nan 0.000 0.422 137 L N 6.231 127.420 121.223 -0.056 0.000 2.282 137 L HA 0.585 4.924 4.340 -0.000 0.000 0.288 137 L C -0.715 176.062 176.870 -0.156 0.000 1.033 137 L CA -0.867 53.927 54.840 -0.077 0.000 0.807 137 L CB 1.546 43.561 42.059 -0.073 0.000 1.209 137 L HN 0.304 nan 8.230 nan 0.000 0.423 138 V N 1.927 121.752 119.914 -0.148 0.000 2.409 138 V HA 0.182 4.301 4.120 -0.000 0.000 0.291 138 V C -0.311 175.644 176.094 -0.231 0.000 1.020 138 V CA -0.607 61.578 62.300 -0.192 0.000 0.848 138 V CB 1.554 33.274 31.823 -0.173 0.000 0.990 138 V HN 0.688 nan 8.190 nan 0.000 0.430 139 H N 3.650 122.513 119.070 -0.345 0.000 2.969 139 H HA 0.465 5.021 4.556 -0.000 0.000 0.269 139 H C 0.783 175.850 175.328 -0.435 0.000 1.223 139 H CA -0.171 55.753 56.048 -0.206 0.000 1.400 139 H CB 0.667 30.396 29.762 -0.054 0.000 1.500 139 H HN 0.792 nan 8.280 nan 0.000 0.486 140 G N 5.284 113.785 108.800 -0.499 0.000 3.161 140 G HA2 0.160 4.120 3.960 -0.000 0.000 0.293 140 G HA3 0.160 4.120 3.960 -0.000 0.000 0.293 140 G C -0.634 173.781 174.900 -0.809 0.000 0.893 140 G CA -0.470 43.730 45.100 -1.500 0.000 1.756 140 G HN 0.701 nan 8.290 nan 0.000 0.549 141 E N 0.186 120.113 120.200 -0.455 0.000 2.340 141 E HA 0.388 4.737 4.350 -0.000 0.000 0.273 141 E C -0.642 176.062 176.600 0.175 0.000 0.891 141 E CA -1.005 55.404 56.400 0.015 0.000 0.757 141 E CB 2.964 32.738 29.700 0.124 0.000 1.231 141 E HN 0.232 nan 8.360 nan 0.000 0.439 142 V N -0.509 119.500 119.914 0.158 0.000 2.439 142 V HA 0.459 4.578 4.120 -0.000 0.000 0.282 142 V C 0.496 176.540 176.094 -0.082 0.000 1.039 142 V CA -0.402 61.885 62.300 -0.020 0.000 0.913 142 V CB 0.989 32.681 31.823 -0.218 0.000 0.983 142 V HN 0.879 nan 8.190 nan 0.000 0.460 143 T N 0.290 114.815 114.554 -0.048 0.000 3.248 143 T HA 0.360 4.709 4.350 -0.000 0.000 0.271 143 T C 0.319 175.101 174.700 0.137 0.000 1.005 143 T CA -0.150 61.975 62.100 0.042 0.000 0.902 143 T CB -1.194 67.711 68.868 0.062 0.000 1.102 143 T HN 0.855 nan 8.240 nan 0.000 0.548 144 H N 0.649 119.747 119.070 0.047 0.000 2.928 144 H HA 0.395 4.951 4.556 -0.000 0.000 0.338 144 H C 1.670 177.017 175.328 0.030 0.000 1.047 144 H CA -0.429 55.640 56.048 0.036 0.000 1.435 144 H CB 1.024 30.806 29.762 0.034 0.000 1.428 144 H HN 0.364 nan 8.280 nan 0.000 0.590 145 A N 3.052 125.960 122.820 0.147 0.000 2.024 145 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 145 A C 1.755 179.386 177.584 0.078 0.000 1.164 145 A CA 1.787 53.874 52.037 0.084 0.000 0.643 145 A CB -0.258 18.773 19.000 0.052 0.000 0.806 145 A HN 0.894 nan 8.150 nan 0.000 0.451 146 D N -0.695 119.761 120.400 0.094 0.000 2.340 146 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 146 D C 0.296 176.644 176.300 0.080 0.000 1.039 146 D CA -0.084 53.962 54.000 0.076 0.000 0.866 146 D CB -0.410 40.430 40.800 0.066 0.000 0.913 146 D HN 0.453 nan 8.370 nan 0.000 0.523 147 I N 1.269 121.892 120.570 0.088 0.000 2.315 147 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 147 I C 0.190 176.342 176.117 0.059 0.000 1.006 147 I CA -0.976 60.363 61.300 0.066 0.000 1.265 147 I CB 1.103 39.128 38.000 0.041 0.000 1.387 147 I HN -0.226 nan 8.210 nan 0.000 0.475 148 D N 5.014 125.457 120.400 0.071 0.000 2.533 148 D HA -0.065 4.575 4.640 -0.000 0.000 0.236 148 D C 1.268 177.609 176.300 0.068 0.000 1.137 148 D CA 0.346 54.402 54.000 0.094 0.000 0.867 148 D CB 0.934 41.816 40.800 0.137 0.000 1.170 148 D HN 0.543 nan 8.370 nan 0.000 0.474 149 I N 3.331 123.907 120.570 0.010 0.000 2.315 149 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 149 I C 1.085 177.077 176.117 -0.208 0.000 1.125 149 I CA 1.228 62.445 61.300 -0.138 0.000 1.392 149 I CB -0.037 37.805 38.000 -0.264 0.000 1.065 149 I HN 0.526 nan 8.210 nan 0.000 0.424 150 F N 0.579 120.543 119.950 0.023 0.000 2.502 150 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 150 F C 1.706 177.494 175.800 -0.021 0.000 1.111 150 F CA 0.630 58.631 58.000 0.001 0.000 1.445 150 F CB -0.270 38.740 39.000 0.016 0.000 1.081 150 F HN 0.118 nan 8.300 nan 0.000 0.558 151 D N -0.611 119.867 120.400 0.131 0.000 2.339 151 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 151 D C 2.007 178.332 176.300 0.042 0.000 1.050 151 D CA 0.266 54.313 54.000 0.078 0.000 0.856 151 D CB -0.113 40.735 40.800 0.080 0.000 0.922 151 D HN 0.231 nan 8.370 nan 0.000 0.518 152 R N 0.453 120.966 120.500 0.023 0.000 2.115 152 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 152 R C 1.974 178.312 176.300 0.063 0.000 1.100 152 R CA 0.750 56.865 56.100 0.025 0.000 0.980 152 R CB 0.119 30.423 30.300 0.007 0.000 0.875 152 R HN 0.244 nan 8.270 nan 0.000 0.445 153 E N 0.896 121.122 120.200 0.042 0.000 2.028 153 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 153 E C 1.973 178.657 176.600 0.140 0.000 0.988 153 E CA 1.095 57.547 56.400 0.086 0.000 0.799 153 E CB -0.043 29.655 29.700 -0.005 0.000 0.755 153 E HN 0.304 nan 8.360 nan 0.000 0.447 154 A N 1.544 124.404 122.820 0.066 0.000 1.917 154 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 154 A C 2.190 179.807 177.584 0.054 0.000 1.182 154 A CA 1.515 53.587 52.037 0.059 0.000 0.633 154 A CB -0.554 18.469 19.000 0.039 0.000 0.819 154 A HN 0.154 nan 8.150 nan 0.000 0.448 155 R N -1.725 118.808 120.500 0.054 0.000 2.096 155 R HA -0.099 4.240 4.340 -0.000 0.000 0.235 155 R C 1.923 178.228 176.300 0.008 0.000 1.127 155 R CA 1.359 57.471 56.100 0.020 0.000 0.968 155 R CB -1.082 29.222 30.300 0.007 0.000 0.861 155 R HN 0.663 nan 8.270 nan 0.000 0.440 156 F N 1.586 121.490 119.950 -0.077 0.000 2.134 156 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 156 F C 2.148 177.843 175.800 -0.176 0.000 1.097 156 F CA 1.260 59.194 58.000 -0.110 0.000 1.264 156 F CB -0.191 38.762 39.000 -0.078 0.000 1.001 156 F HN -0.141 nan 8.300 nan 0.000 0.479 157 I N 0.247 120.804 120.570 -0.021 0.000 2.163 157 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 157 I C 2.506 178.433 176.117 -0.317 0.000 1.085 157 I CA 2.100 63.237 61.300 -0.272 0.000 1.347 157 I CB -0.693 37.159 38.000 -0.248 0.000 1.044 157 I HN 0.273 nan 8.210 nan 0.000 0.408 158 E N 0.657 120.743 120.200 -0.190 0.000 2.046 158 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 158 E C 2.213 178.714 176.600 -0.165 0.000 0.982 158 E CA 1.510 57.827 56.400 -0.138 0.000 0.800 158 E CB 0.149 29.805 29.700 -0.072 0.000 0.756 158 E HN 0.350 nan 8.360 nan 0.000 0.449 159 S N -0.726 114.849 115.700 -0.207 0.000 2.425 159 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 159 S C 1.634 176.052 174.600 -0.303 0.000 1.024 159 S CA 0.769 58.847 58.200 -0.203 0.000 0.951 159 S CB 0.682 63.782 63.200 -0.166 0.000 0.796 159 S HN 0.144 nan 8.310 nan 0.000 0.498 160 V N -0.051 119.535 119.914 -0.546 0.000 3.054 160 V HA 0.210 4.330 4.120 -0.000 0.000 0.227 160 V C 1.841 177.572 176.094 -0.604 0.000 1.252 160 V CA 0.521 62.410 62.300 -0.684 0.000 1.279 160 V CB -0.518 30.550 31.823 -1.258 0.000 1.118 160 V HN 0.298 nan 8.190 nan 0.000 0.504 161 M N 1.160 120.307 119.600 -0.755 0.000 2.065 161 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 161 M C 1.968 178.157 176.300 -0.185 0.000 1.069 161 M CA 2.274 57.332 55.300 -0.405 0.000 1.110 161 M CB -0.457 31.889 32.600 -0.423 0.000 1.328 161 M HN 0.345 nan 8.290 nan 0.000 0.405 162 E N -0.424 119.670 120.200 -0.177 0.000 2.047 162 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 162 E C -0.725 175.858 176.600 -0.029 0.000 0.987 162 E CA 1.709 58.108 56.400 -0.001 0.000 0.799 162 E CB -1.584 28.129 29.700 0.021 0.000 0.752 162 E HN 0.341 nan 8.360 nan 0.000 0.449 163 P HA -0.119 nan 4.420 nan 0.000 0.217 163 P C 1.551 178.813 177.300 -0.063 0.000 1.150 163 P CA 0.878 63.937 63.100 -0.069 0.000 0.832 163 P CB -0.107 31.537 31.700 -0.093 0.000 0.787 164 L N 0.093 121.262 121.223 -0.091 0.000 2.017 164 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 164 L C 2.262 179.112 176.870 -0.034 0.000 1.073 164 L CA 1.931 56.730 54.840 -0.068 0.000 0.745 164 L CB -0.962 41.043 42.059 -0.089 0.000 0.894 164 L HN -0.201 nan 8.230 nan 0.000 0.432 165 R N -1.034 119.458 120.500 -0.014 0.000 2.115 165 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 165 R C 2.233 178.537 176.300 0.006 0.000 1.111 165 R CA 1.439 57.546 56.100 0.011 0.000 0.976 165 R CB -0.314 30.018 30.300 0.054 0.000 0.870 165 R HN 0.574 nan 8.270 nan 0.000 0.445 166 Q N -0.017 119.785 119.800 0.003 0.000 2.119 166 Q HA -0.118 4.222 4.340 -0.000 0.000 0.201 166 Q C 2.126 178.120 176.000 -0.010 0.000 0.972 166 Q CA 1.142 56.944 55.803 -0.001 0.000 0.847 166 Q CB -0.020 28.718 28.738 -0.001 0.000 0.903 166 Q HN 0.227 nan 8.270 nan 0.000 0.433 167 R N 0.355 120.845 120.500 -0.017 0.000 2.062 167 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 167 R C 0.211 176.501 176.300 -0.018 0.000 1.128 167 R CA 0.809 56.898 56.100 -0.019 0.000 0.960 167 R CB 0.204 30.489 30.300 -0.025 0.000 0.855 167 R HN 0.116 nan 8.270 nan 0.000 0.432 168 L N 1.829 123.040 121.223 -0.019 0.000 2.426 168 L HA 0.240 4.580 4.340 -0.000 0.000 0.255 168 L C 0.896 177.756 176.870 -0.018 0.000 1.080 168 L CA -0.456 54.372 54.840 -0.021 0.000 0.960 168 L CB 1.624 43.667 42.059 -0.027 0.000 1.326 168 L HN 0.297 nan 8.230 nan 0.000 0.441 169 T N -2.611 111.934 114.554 -0.016 0.000 3.007 169 T HA -0.082 4.268 4.350 -0.000 0.000 0.270 169 T C 1.434 176.124 174.700 -0.017 0.000 1.107 169 T CA 0.962 63.054 62.100 -0.013 0.000 1.118 169 T CB 0.229 69.090 68.868 -0.012 0.000 0.889 169 T HN 0.516 nan 8.240 nan 0.000 0.506 170 A N 0.180 122.985 122.820 -0.025 0.000 2.348 170 A HA 0.560 4.880 4.320 -0.000 0.000 0.224 170 A C 0.715 178.271 177.584 -0.047 0.000 1.227 170 A CA -0.516 51.500 52.037 -0.036 0.000 0.885 170 A CB -0.224 18.753 19.000 -0.038 0.000 0.933 170 A HN 0.475 nan 8.150 nan 0.000 0.506 171 L N 1.165 122.365 121.223 -0.038 0.000 2.462 171 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 171 L C -0.021 176.832 176.870 -0.029 0.000 1.166 171 L CA 0.394 55.207 54.840 -0.045 0.000 0.880 171 L CB 0.294 42.332 42.059 -0.035 0.000 1.142 171 L HN 0.155 nan 8.230 nan 0.000 0.473 172 K N 4.322 124.690 120.400 -0.054 0.000 2.201 172 K HA 0.586 4.906 4.320 -0.000 0.000 0.278 172 K C -1.231 175.415 176.600 0.077 0.000 1.027 172 K CA -0.606 55.674 56.287 -0.012 0.000 0.909 172 K CB 1.559 33.940 32.500 -0.198 0.000 1.062 172 K HN 0.419 nan 8.250 nan 0.000 0.465 173 V N 3.167 123.205 119.914 0.207 0.000 2.686 173 V HA 0.237 4.357 4.120 -0.000 0.000 0.306 173 V C -0.653 175.499 176.094 0.097 0.000 1.065 173 V CA -1.036 61.334 62.300 0.118 0.000 0.894 173 V CB 2.074 33.936 31.823 0.064 0.000 1.004 173 V HN 0.442 nan 8.190 nan 0.000 0.424 174 V N 4.710 124.637 119.914 0.022 0.000 2.370 174 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 174 V C -0.226 175.872 176.094 0.006 0.000 1.029 174 V CA -0.358 61.895 62.300 -0.078 0.000 0.870 174 V CB 1.423 33.220 31.823 -0.044 0.000 0.984 174 V HN 0.788 nan 8.190 nan 0.000 0.451 175 F N 4.811 124.667 119.950 -0.156 0.000 2.439 175 F HA 0.275 4.801 4.527 -0.000 0.000 0.356 175 F C 0.991 176.654 175.800 -0.229 0.000 1.161 175 F CA -0.666 57.247 58.000 -0.146 0.000 1.151 175 F CB 0.370 39.331 39.000 -0.065 0.000 1.222 175 F HN 0.550 nan 8.300 nan 0.000 0.558 176 E N 4.066 124.267 120.200 0.002 0.000 2.390 176 E HA -0.023 4.327 4.350 -0.000 0.000 0.261 176 E C 0.113 176.431 176.600 -0.469 0.000 1.076 176 E CA -0.195 56.037 56.400 -0.280 0.000 0.905 176 E CB 0.279 29.732 29.700 -0.412 0.000 0.984 176 E HN 0.720 nan 8.360 nan 0.000 0.427 177 H N -1.206 117.783 119.070 -0.135 0.000 2.133 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.319 177 H C 0.070 175.155 175.328 -0.406 0.000 0.911 177 H CA 0.425 56.321 56.048 -0.254 0.000 1.058 177 H CB -2.566 27.022 29.762 -0.289 0.000 1.594 177 H HN 0.434 nan 8.280 nan 0.000 0.331 178 I N -1.813 118.579 120.570 -0.297 0.000 2.696 178 I HA 0.362 4.532 4.170 -0.000 0.000 0.284 178 I C 1.076 176.947 176.117 -0.410 0.000 1.129 178 I CA 0.257 61.264 61.300 -0.489 0.000 1.410 178 I CB 1.374 38.981 38.000 -0.656 0.000 1.399 178 I HN 0.550 nan 8.210 nan 0.000 0.579 179 T N -0.413 113.901 114.554 -0.400 0.000 3.130 179 T HA 0.221 4.570 4.350 -0.000 0.000 0.288 179 T C 0.408 175.005 174.700 -0.171 0.000 0.936 179 T CA 0.340 62.238 62.100 -0.336 0.000 0.897 179 T CB -0.377 68.220 68.868 -0.452 0.000 1.178 179 T HN 0.932 nan 8.240 nan 0.000 0.543 180 T N -1.131 113.318 114.554 -0.175 0.000 2.906 180 T HA 0.529 4.879 4.350 -0.000 0.000 0.295 180 T C 0.721 175.477 174.700 0.094 0.000 1.075 180 T CA -0.824 61.223 62.100 -0.090 0.000 1.005 180 T CB 2.829 71.550 68.868 -0.245 0.000 1.136 180 T HN 0.022 nan 8.240 nan 0.000 0.498 181 K N 0.626 121.260 120.400 0.391 0.000 2.097 181 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 181 K C 1.107 177.764 176.600 0.096 0.000 1.049 181 K CA 2.098 58.482 56.287 0.162 0.000 0.933 181 K CB -0.464 32.094 32.500 0.095 0.000 0.717 181 K HN 0.697 nan 8.250 nan 0.000 0.442 182 D N 0.386 120.861 120.400 0.124 0.000 2.116 182 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 182 D C 1.806 178.157 176.300 0.086 0.000 0.998 182 D CA 1.874 55.929 54.000 0.091 0.000 0.836 182 D CB -0.111 40.734 40.800 0.076 0.000 0.951 182 D HN 0.392 nan 8.370 nan 0.000 0.449 183 A N 0.506 123.326 122.820 -0.000 0.000 1.930 183 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 183 A C 2.213 179.756 177.584 -0.068 0.000 1.176 183 A CA 1.504 53.495 52.037 -0.076 0.000 0.632 183 A CB -0.741 17.937 19.000 -0.538 0.000 0.819 183 A HN 0.227 nan 8.150 nan 0.000 0.445 184 A N 0.379 123.143 122.820 -0.093 0.000 1.877 184 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 184 A C 1.769 179.288 177.584 -0.109 0.000 1.186 184 A CA 1.921 53.889 52.037 -0.114 0.000 0.620 184 A CB -0.575 18.366 19.000 -0.098 0.000 0.822 184 A HN 0.434 nan 8.150 nan 0.000 0.443 185 D N -1.725 118.652 120.400 -0.038 0.000 2.117 185 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 185 D C 1.705 178.002 176.300 -0.006 0.000 0.987 185 D CA 1.537 55.515 54.000 -0.037 0.000 0.829 185 D CB -0.505 40.304 40.800 0.015 0.000 0.961 185 D HN 0.587 nan 8.370 nan 0.000 0.460 186 Y N 1.478 121.762 120.300 -0.027 0.000 2.128 186 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 186 Y C 2.227 178.135 175.900 0.014 0.000 1.154 186 Y CA 1.246 59.363 58.100 0.027 0.000 1.149 186 Y CB -0.318 38.214 38.460 0.121 0.000 0.976 186 Y HN -0.203 nan 8.280 nan 0.000 0.505 187 V N 0.879 120.826 119.914 0.056 0.000 2.358 187 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 187 V C 2.524 178.476 176.094 -0.236 0.000 1.047 187 V CA 2.136 64.415 62.300 -0.035 0.000 1.035 187 V CB -0.726 31.110 31.823 0.023 0.000 0.658 187 V HN 0.351 nan 8.190 nan 0.000 0.452 188 R N 0.170 120.395 120.500 -0.459 0.000 2.117 188 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 188 R C 1.456 177.566 176.300 -0.316 0.000 1.143 188 R CA 2.048 57.710 56.100 -0.730 0.000 0.968 188 R CB -0.201 29.766 30.300 -0.555 0.000 0.863 188 R HN 0.478 nan 8.270 nan 0.000 0.444 189 D N -0.562 119.709 120.400 -0.215 0.000 2.339 189 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 189 D C 0.506 176.715 176.300 -0.152 0.000 1.050 189 D CA 0.392 54.304 54.000 -0.146 0.000 0.856 189 D CB 0.494 41.216 40.800 -0.128 0.000 0.922 189 D HN 0.341 nan 8.370 nan 0.000 0.518 190 G N 0.582 109.280 108.800 -0.169 0.000 2.563 190 G HA2 0.282 4.242 3.960 -0.000 0.000 0.283 190 G HA3 0.282 4.242 3.960 -0.000 0.000 0.283 190 G C 0.432 175.322 174.900 -0.016 0.000 1.309 190 G CA -0.454 44.553 45.100 -0.154 0.000 1.022 190 G HN 0.179 nan 8.290 nan 0.000 0.501 191 N N -2.030 116.669 118.700 -0.002 0.000 2.604 191 N HA 0.222 4.962 4.740 -0.000 0.000 0.297 191 N C 0.596 176.153 175.510 0.080 0.000 1.266 191 N CA -0.596 52.474 53.050 0.033 0.000 0.961 191 N CB 0.504 38.998 38.487 0.012 0.000 1.166 191 N HN 0.380 nan 8.380 nan 0.000 0.601 192 E N -0.797 119.444 120.200 0.069 0.000 2.463 192 E HA -0.048 4.301 4.350 -0.000 0.000 0.201 192 E C 0.666 177.364 176.600 0.164 0.000 1.045 192 E CA 0.896 57.353 56.400 0.096 0.000 0.872 192 E CB -0.341 29.378 29.700 0.031 0.000 0.797 192 E HN 0.496 nan 8.360 nan 0.000 0.538 193 R N 0.046 120.631 120.500 0.143 0.000 2.359 193 R HA 0.256 4.596 4.340 -0.000 0.000 0.231 193 R C -0.306 176.194 176.300 0.333 0.000 0.913 193 R CA -0.228 55.972 56.100 0.166 0.000 1.075 193 R CB 0.275 30.604 30.300 0.048 0.000 1.087 193 R HN 0.078 nan 8.270 nan 0.000 0.515 194 L N 0.352 121.744 121.223 0.282 0.000 2.356 194 L HA 0.658 4.998 4.340 -0.000 0.000 0.277 194 L C -1.035 175.824 176.870 -0.017 0.000 0.996 194 L CA -0.581 54.348 54.840 0.148 0.000 0.822 194 L CB 1.647 43.759 42.059 0.089 0.000 1.256 194 L HN 0.000 nan 8.230 nan 0.000 0.413 195 A N 3.654 126.273 122.820 -0.335 0.000 2.475 195 A HA 1.068 5.388 4.320 -0.000 0.000 0.281 195 A C -1.347 176.001 177.584 -0.394 0.000 1.263 195 A CA -0.130 51.581 52.037 -0.543 0.000 0.776 195 A CB 1.562 19.791 19.000 -1.286 0.000 1.347 195 A HN 1.365 nan 8.150 nan 0.000 0.443 196 A N -0.626 121.862 122.820 -0.554 0.000 2.594 196 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 196 A C -0.313 176.868 177.584 -0.671 0.000 1.071 196 A CA 0.176 51.959 52.037 -0.423 0.000 0.685 196 A CB 0.983 19.851 19.000 -0.220 0.000 1.285 196 A HN 1.976 nan 8.150 nan 0.000 0.405 197 T N -0.919 113.395 114.554 -0.401 0.000 2.940 197 T HA 0.826 5.176 4.350 -0.000 0.000 0.288 197 T C -0.408 174.262 174.700 -0.049 0.000 1.033 197 T CA -0.549 61.409 62.100 -0.236 0.000 1.033 197 T CB 1.011 69.859 68.868 -0.032 0.000 1.079 197 T HN 0.571 nan 8.240 nan 0.000 0.496 198 I N 1.986 122.641 120.570 0.142 0.000 2.569 198 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 198 I C 0.646 177.017 176.117 0.424 0.000 1.088 198 I CA -1.017 60.427 61.300 0.240 0.000 1.047 198 I CB 2.644 40.806 38.000 0.270 0.000 1.237 198 I HN 0.969 nan 8.210 nan 0.000 0.421 199 T N 2.211 116.959 114.554 0.322 0.000 2.849 199 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 199 T C -1.663 173.107 174.700 0.116 0.000 1.004 199 T CA -1.457 60.797 62.100 0.256 0.000 1.021 199 T CB 1.326 70.284 68.868 0.150 0.000 1.013 199 T HN 0.392 nan 8.240 nan 0.000 0.527 200 P HA -0.159 nan 4.420 nan 0.000 0.217 200 P C 1.716 178.865 177.300 -0.250 0.000 1.151 200 P CA 1.129 63.934 63.100 -0.492 0.000 0.828 200 P CB 0.016 31.289 31.700 -0.712 0.000 0.788 201 Q N 0.489 120.082 119.800 -0.345 0.000 2.124 201 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 201 Q C 1.667 177.623 176.000 -0.073 0.000 0.977 201 Q CA 1.778 57.522 55.803 -0.099 0.000 0.850 201 Q CB -1.740 26.891 28.738 -0.179 0.000 0.901 201 Q HN 0.410 nan 8.270 nan 0.000 0.429 202 H N 0.262 119.340 119.070 0.013 0.000 2.524 202 H HA 0.160 4.716 4.556 -0.000 0.000 0.282 202 H C 1.894 177.231 175.328 0.014 0.000 1.016 202 H CA 0.886 56.955 56.048 0.034 0.000 1.270 202 H CB 0.232 29.997 29.762 0.006 0.000 1.394 202 H HN 0.126 nan 8.280 nan 0.000 0.568 203 L N -0.819 120.442 121.223 0.063 0.000 2.202 203 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 203 L C 1.903 178.705 176.870 -0.114 0.000 1.083 203 L CA 0.680 55.512 54.840 -0.013 0.000 0.790 203 L CB -0.028 42.025 42.059 -0.011 0.000 0.942 203 L HN 0.326 nan 8.230 nan 0.000 0.452 204 M N -1.497 117.957 119.600 -0.243 0.000 2.435 204 M HA 0.113 4.593 4.480 -0.000 0.000 0.265 204 M C -0.168 175.661 176.300 -0.785 0.000 1.104 204 M CA 1.017 55.967 55.300 -0.583 0.000 1.140 204 M CB 0.493 32.564 32.600 -0.881 0.000 1.372 204 M HN -0.022 nan 8.290 nan 0.000 0.456 205 F N -0.425 119.472 119.950 -0.089 0.000 2.620 205 F HA 0.337 4.863 4.527 -0.000 0.000 0.320 205 F C -0.094 175.786 175.800 0.133 0.000 1.069 205 F CA -1.327 56.580 58.000 -0.155 0.000 0.953 205 F CB 1.369 40.279 39.000 -0.149 0.000 1.322 205 F HN 0.027 nan 8.300 nan 0.000 0.479 206 N N -0.960 118.115 118.700 0.625 0.000 3.038 206 N HA 0.368 5.108 4.740 -0.000 0.000 0.307 206 N C 0.296 176.017 175.510 0.352 0.000 1.441 206 N CA -1.085 52.205 53.050 0.400 0.000 0.772 206 N CB 0.846 39.506 38.487 0.287 0.000 1.651 206 N HN 0.574 nan 8.380 nan 0.000 0.593 207 R N -0.645 120.000 120.500 0.242 0.000 2.159 207 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 207 R C 0.333 176.699 176.300 0.110 0.000 1.131 207 R CA 1.367 57.589 56.100 0.203 0.000 0.982 207 R CB -0.794 29.639 30.300 0.223 0.000 0.868 207 R HN 0.440 nan 8.270 nan 0.000 0.453 208 N N 1.000 119.718 118.700 0.029 0.000 2.223 208 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 208 N C 1.283 176.719 175.510 -0.123 0.000 1.016 208 N CA 1.442 54.439 53.050 -0.088 0.000 0.863 208 N CB -0.345 38.028 38.487 -0.190 0.000 0.983 208 N HN 0.533 nan 8.380 nan 0.000 0.429 209 H N -0.813 118.282 119.070 0.041 0.000 2.457 209 H HA 0.066 4.621 4.556 -0.000 0.000 0.294 209 H C 1.894 177.168 175.328 -0.090 0.000 1.064 209 H CA 1.034 57.058 56.048 -0.041 0.000 1.330 209 H CB 0.022 29.725 29.762 -0.098 0.000 1.395 209 H HN 0.184 nan 8.280 nan 0.000 0.541 210 M N -0.190 119.452 119.600 0.070 0.000 2.506 210 M HA 0.045 4.524 4.480 -0.000 0.000 0.260 210 M C 0.483 176.805 176.300 0.036 0.000 1.104 210 M CA 1.284 56.612 55.300 0.048 0.000 1.112 210 M CB 0.506 33.170 32.600 0.106 0.000 1.401 210 M HN 0.262 nan 8.290 nan 0.000 0.473 211 L N -1.313 119.927 121.223 0.028 0.000 2.948 211 L HA 0.277 4.617 4.340 -0.000 0.000 0.259 211 L C -0.067 176.800 176.870 -0.006 0.000 1.136 211 L CA -0.446 54.405 54.840 0.018 0.000 0.959 211 L CB 1.232 43.315 42.059 0.040 0.000 1.370 211 L HN -0.172 nan 8.230 nan 0.000 0.552 212 V N 1.205 121.105 119.914 -0.022 0.000 2.461 212 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 212 V C 1.225 177.305 176.094 -0.024 0.000 1.047 212 V CA 0.558 62.839 62.300 -0.031 0.000 0.955 212 V CB 0.705 32.494 31.823 -0.056 0.000 0.988 212 V HN 0.533 nan 8.190 nan 0.000 0.471 213 G N 3.391 112.180 108.800 -0.018 0.000 2.179 213 G HA2 0.112 4.072 3.960 -0.000 0.000 0.260 213 G HA3 0.112 4.072 3.960 -0.000 0.000 0.260 213 G C 0.563 175.457 174.900 -0.011 0.000 0.977 213 G CA -0.085 45.007 45.100 -0.013 0.000 0.641 213 G HN 2.089 nan 8.290 nan 0.000 0.533 214 G N -2.567 106.226 108.800 -0.012 0.000 2.337 214 G HA2 0.489 4.449 3.960 -0.000 0.000 0.310 214 G HA3 0.489 4.449 3.960 -0.000 0.000 0.310 214 G C -0.897 173.995 174.900 -0.013 0.000 1.534 214 G CA 0.254 45.347 45.100 -0.012 0.000 0.982 214 G HN 1.604 nan 8.290 nan 0.000 0.672 215 V N 1.199 121.101 119.914 -0.020 0.000 2.432 215 V HA 0.742 4.862 4.120 -0.000 0.000 0.275 215 V C 0.274 176.350 176.094 -0.031 0.000 1.043 215 V CA -0.645 61.639 62.300 -0.026 0.000 0.925 215 V CB 0.844 32.639 31.823 -0.046 0.000 0.985 215 V HN 0.658 nan 8.190 nan 0.000 0.466 216 R N 7.921 128.409 120.500 -0.020 0.000 2.396 216 R HA 0.337 4.677 4.340 -0.000 0.000 0.292 216 R C -1.923 174.365 176.300 -0.020 0.000 1.240 216 R CA -1.615 54.477 56.100 -0.013 0.000 1.270 216 R CB 1.198 31.493 30.300 -0.008 0.000 1.108 216 R HN 0.606 nan 8.270 nan 0.000 0.573 217 P HA -0.177 nan 4.420 nan 0.000 0.222 217 P C 0.476 177.703 177.300 -0.120 0.000 1.147 217 P CA 1.165 64.186 63.100 -0.132 0.000 0.790 217 P CB 0.232 31.775 31.700 -0.262 0.000 0.780 218 H N -0.662 118.452 119.070 0.073 0.000 2.546 218 H HA 0.125 4.681 4.556 -0.000 0.000 0.277 218 H C 1.829 177.220 175.328 0.106 0.000 1.004 218 H CA 0.682 56.788 56.048 0.097 0.000 1.231 218 H CB -0.166 29.644 29.762 0.081 0.000 1.382 218 H HN 0.248 nan 8.280 nan 0.000 0.580 219 L N -0.018 121.288 121.223 0.139 0.000 2.607 219 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 219 L C 0.256 177.183 176.870 0.096 0.000 1.123 219 L CA -0.222 54.671 54.840 0.088 0.000 0.890 219 L CB 0.021 42.068 42.059 -0.019 0.000 1.103 219 L HN 0.099 nan 8.230 nan 0.000 0.468 220 Y N 2.173 122.465 120.300 -0.013 0.000 2.436 220 Y HA 0.328 4.877 4.550 -0.000 0.000 0.343 220 Y C 0.142 176.029 175.900 -0.021 0.000 1.008 220 Y CA -1.340 56.742 58.100 -0.029 0.000 1.241 220 Y CB 0.340 38.763 38.460 -0.060 0.000 1.153 220 Y HN 0.202 nan 8.280 nan 0.000 0.521 221 C N 5.598 124.561 119.300 -0.562 0.000 3.311 221 C HA 0.758 5.218 4.460 -0.000 0.000 0.325 221 C C -1.494 173.226 174.990 -0.450 0.000 1.352 221 C CA -1.649 57.107 59.018 -0.437 0.000 1.308 221 C CB 0.755 28.380 27.740 -0.193 0.000 1.619 221 C HN 0.832 nan 8.230 nan 0.000 0.469 222 L N 1.430 122.473 121.223 -0.301 0.000 2.334 222 L HA 0.634 4.974 4.340 -0.000 0.000 0.276 222 L C -2.328 174.361 176.870 -0.302 0.000 1.014 222 L CA -1.770 52.948 54.840 -0.203 0.000 0.815 222 L CB 1.841 43.865 42.059 -0.057 0.000 1.268 222 L HN 0.466 nan 8.230 nan 0.000 0.428 223 P HA 0.106 nan 4.420 nan 0.000 0.271 223 P C -0.292 176.945 177.300 -0.105 0.000 1.218 223 P CA -0.395 62.563 63.100 -0.237 0.000 0.780 223 P CB 0.639 32.153 31.700 -0.310 0.000 0.901 224 I N 2.509 123.000 120.570 -0.132 0.000 2.752 224 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 224 I C 0.129 176.301 176.117 0.091 0.000 1.188 224 I CA 0.138 61.378 61.300 -0.100 0.000 1.427 224 I CB -0.062 37.753 38.000 -0.308 0.000 1.365 224 I HN 0.185 nan 8.210 nan 0.000 0.585 225 L N 7.627 128.956 121.223 0.176 0.000 2.559 225 L HA -0.013 4.327 4.340 -0.000 0.000 0.282 225 L C 0.484 177.569 176.870 0.359 0.000 1.232 225 L CA 0.390 55.395 54.840 0.274 0.000 0.885 225 L CB -0.227 41.962 42.059 0.217 0.000 1.131 225 L HN 0.576 nan 8.230 nan 0.000 0.498 226 K N 2.868 123.461 120.400 0.321 0.000 2.393 226 K HA 0.450 4.770 4.320 -0.000 0.000 0.241 226 K C -0.330 176.431 176.600 0.268 0.000 1.055 226 K CA -0.887 55.589 56.287 0.316 0.000 0.951 226 K CB 0.841 33.430 32.500 0.148 0.000 1.285 226 K HN 0.499 nan 8.250 nan 0.000 0.500 227 R N -0.042 120.615 120.500 0.262 0.000 2.707 227 R HA 0.086 4.426 4.340 -0.000 0.000 0.270 227 R C 0.874 177.262 176.300 0.147 0.000 1.083 227 R CA -0.061 56.131 56.100 0.154 0.000 1.182 227 R CB 0.002 30.338 30.300 0.061 0.000 1.084 227 R HN 0.560 nan 8.270 nan 0.000 0.528 228 N N 1.125 119.870 118.700 0.075 0.000 2.137 228 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 228 N C 1.693 177.209 175.510 0.010 0.000 1.017 228 N CA 2.037 55.126 53.050 0.064 0.000 0.859 228 N CB -0.305 38.209 38.487 0.044 0.000 1.002 228 N HN 0.761 nan 8.380 nan 0.000 0.428 229 I N -2.238 118.286 120.570 -0.076 0.000 2.335 229 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 229 I C 1.530 177.522 176.117 -0.208 0.000 1.129 229 I CA 1.515 62.711 61.300 -0.173 0.000 1.402 229 I CB -0.658 37.180 38.000 -0.269 0.000 1.069 229 I HN 0.213 nan 8.210 nan 0.000 0.424 230 H N 0.937 120.019 119.070 0.020 0.000 2.333 230 H HA -0.128 4.428 4.556 -0.000 0.000 0.302 230 H C 2.228 177.567 175.328 0.019 0.000 1.075 230 H CA 1.876 57.934 56.048 0.017 0.000 1.348 230 H CB -0.424 29.360 29.762 0.036 0.000 1.393 230 H HN 0.562 nan 8.280 nan 0.000 0.509 231 Q N 0.648 120.542 119.800 0.157 0.000 2.077 231 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 231 Q C 2.030 178.053 176.000 0.039 0.000 0.989 231 Q CA 1.474 57.341 55.803 0.107 0.000 0.853 231 Q CB 0.238 29.049 28.738 0.122 0.000 0.907 231 Q HN 0.329 nan 8.270 nan 0.000 0.418 232 Q N -0.404 119.405 119.800 0.015 0.000 2.167 232 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 232 Q C 1.914 177.894 176.000 -0.033 0.000 0.970 232 Q CA 1.358 57.150 55.803 -0.017 0.000 0.855 232 Q CB -0.418 28.305 28.738 -0.025 0.000 0.911 232 Q HN 0.491 nan 8.270 nan 0.000 0.438 233 A N 0.715 123.519 122.820 -0.028 0.000 1.902 233 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 233 A C 2.237 179.794 177.584 -0.046 0.000 1.181 233 A CA 1.036 53.051 52.037 -0.037 0.000 0.623 233 A CB -0.668 18.320 19.000 -0.020 0.000 0.818 233 A HN 0.326 nan 8.150 nan 0.000 0.443 234 L N -1.134 120.072 121.223 -0.028 0.000 2.046 234 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 234 L C 2.876 179.696 176.870 -0.082 0.000 1.077 234 L CA 1.631 56.445 54.840 -0.044 0.000 0.747 234 L CB -0.553 41.502 42.059 -0.007 0.000 0.896 234 L HN 0.348 nan 8.230 nan 0.000 0.432 235 R N 0.142 120.589 120.500 -0.088 0.000 2.073 235 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 235 R C 2.218 178.421 176.300 -0.162 0.000 1.134 235 R CA 1.500 57.511 56.100 -0.149 0.000 0.952 235 R CB -0.309 29.922 30.300 -0.115 0.000 0.850 235 R HN 0.440 nan 8.270 nan 0.000 0.433 236 E N 0.612 120.749 120.200 -0.105 0.000 2.077 236 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 236 E C 1.959 178.504 176.600 -0.092 0.000 0.989 236 E CA 1.058 57.405 56.400 -0.088 0.000 0.800 236 E CB -0.135 29.526 29.700 -0.065 0.000 0.746 236 E HN 0.115 nan 8.360 nan 0.000 0.452 237 L N 1.000 122.165 121.223 -0.096 0.000 2.017 237 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 237 L C 2.458 179.304 176.870 -0.040 0.000 1.073 237 L CA 1.587 56.377 54.840 -0.084 0.000 0.745 237 L CB -0.505 41.494 42.059 -0.099 0.000 0.894 237 L HN 0.133 nan 8.230 nan 0.000 0.432 238 V N -2.448 117.396 119.914 -0.117 0.000 2.427 238 V HA -0.054 4.066 4.120 -0.000 0.000 0.248 238 V C 2.454 178.442 176.094 -0.178 0.000 1.051 238 V CA 1.346 63.548 62.300 -0.163 0.000 1.048 238 V CB -1.833 29.678 31.823 -0.521 0.000 0.666 238 V HN 0.424 nan 8.190 nan 0.000 0.456 239 A N 1.532 124.205 122.820 -0.244 0.000 2.067 239 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 239 A C 2.497 180.109 177.584 0.047 0.000 1.158 239 A CA 1.898 53.880 52.037 -0.093 0.000 0.661 239 A CB -0.830 18.103 19.000 -0.112 0.000 0.801 239 A HN 0.951 nan 8.150 nan 0.000 0.452 240 S N -1.845 113.842 115.700 -0.021 0.000 2.453 240 S HA 0.297 4.767 4.470 -0.000 0.000 0.231 240 S C 1.578 176.049 174.600 -0.216 0.000 1.005 240 S CA 1.273 59.453 58.200 -0.034 0.000 0.949 240 S CB -0.372 62.825 63.200 -0.005 0.000 0.774 240 S HN 1.868 nan 8.310 nan 0.000 0.510 241 G N 0.409 108.978 108.800 -0.386 0.000 2.175 241 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 241 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 241 G C -0.082 174.721 174.900 -0.162 0.000 0.982 241 G CA -0.088 44.565 45.100 -0.745 0.000 0.641 241 G HN 0.667 nan 8.290 nan 0.000 0.527 242 F N 2.927 122.799 119.950 -0.129 0.000 2.612 242 F HA 0.288 4.815 4.527 -0.000 0.000 0.389 242 F C 1.281 177.087 175.800 0.009 0.000 1.055 242 F CA 0.193 58.164 58.000 -0.048 0.000 1.232 242 F CB 0.610 39.587 39.000 -0.037 0.000 1.044 242 F HN 0.216 nan 8.300 nan 0.000 0.560 243 N N 5.211 123.512 118.700 -0.665 0.000 2.268 243 N HA 0.011 4.751 4.740 -0.000 0.000 0.204 243 N C 0.327 175.583 175.510 -0.423 0.000 1.124 243 N CA 0.267 53.087 53.050 -0.383 0.000 0.838 243 N CB -0.171 38.191 38.487 -0.209 0.000 0.994 243 N HN 0.735 nan 8.380 nan 0.000 0.489 244 R N 0.014 119.998 120.500 -0.860 0.000 2.652 244 R HA 0.284 4.624 4.340 -0.000 0.000 0.372 244 R C -0.798 175.381 176.300 -0.202 0.000 1.104 244 R CA -0.192 55.669 56.100 -0.397 0.000 1.072 244 R CB 1.002 31.093 30.300 -0.349 0.000 1.367 244 R HN 0.030 nan 8.270 nan 0.000 0.577 245 V N 1.593 121.474 119.914 -0.055 0.000 2.555 245 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 245 V C -1.308 174.784 176.094 -0.002 0.000 1.038 245 V CA -0.694 61.575 62.300 -0.053 0.000 0.887 245 V CB 1.244 33.215 31.823 0.247 0.000 0.991 245 V HN 0.236 nan 8.190 nan 0.000 0.434 246 F N 3.642 123.490 119.950 -0.170 0.000 2.685 246 F HA 0.587 5.114 4.527 -0.000 0.000 0.315 246 F C -0.889 174.379 175.800 -0.887 0.000 1.126 246 F CA -1.444 56.159 58.000 -0.662 0.000 0.950 246 F CB 1.467 40.194 39.000 -0.455 0.000 1.360 246 F HN 0.482 nan 8.300 nan 0.000 0.469 247 L N 1.791 122.458 121.223 -0.928 0.000 2.477 247 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 247 L C -0.042 176.875 176.870 0.079 0.000 1.157 247 L CA 0.381 54.840 54.840 -0.637 0.000 0.889 247 L CB 0.070 41.815 42.059 -0.524 0.000 1.158 247 L HN 0.980 nan 8.230 nan 0.000 0.473 248 G N 1.881 110.778 108.800 0.162 0.000 2.704 248 G HA2 0.281 4.240 3.960 -0.000 0.000 0.279 248 G HA3 0.281 4.240 3.960 -0.000 0.000 0.279 248 G C 0.540 175.574 174.900 0.224 0.000 1.510 248 G CA 0.253 45.492 45.100 0.231 0.000 1.144 248 G HN 0.718 nan 8.290 nan 0.000 0.564 249 T N -0.393 114.262 114.554 0.168 0.000 2.867 249 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 249 T C 1.197 175.926 174.700 0.049 0.000 1.057 249 T CA 1.207 63.386 62.100 0.131 0.000 1.136 249 T CB -0.188 68.704 68.868 0.041 0.000 0.874 249 T HN 0.615 nan 8.240 nan 0.000 0.466 250 D N 1.111 121.536 120.400 0.041 0.000 2.737 250 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 250 D C -0.172 176.239 176.300 0.184 0.000 1.155 250 D CA 0.693 54.738 54.000 0.075 0.000 0.667 250 D CB -1.720 39.018 40.800 -0.104 0.000 1.060 250 D HN 0.582 nan 8.370 nan 0.000 0.427 251 S N -0.359 115.440 115.700 0.165 0.000 2.546 251 S HA 0.441 4.911 4.470 -0.000 0.000 0.290 251 S C 0.171 174.954 174.600 0.305 0.000 1.262 251 S CA 0.413 58.720 58.200 0.178 0.000 1.083 251 S CB 0.392 63.672 63.200 0.134 0.000 0.859 251 S HN 0.643 nan 8.310 nan 0.000 0.495 252 A N 7.235 130.203 122.820 0.247 0.000 3.156 252 A HA 0.500 4.820 4.320 -0.000 0.000 0.311 252 A C -2.862 174.723 177.584 0.001 0.000 1.129 252 A CA -1.231 50.876 52.037 0.116 0.000 0.809 252 A CB 0.834 19.855 19.000 0.035 0.000 1.257 252 A HN 0.644 nan 8.150 nan 0.000 0.491 253 P HA 0.306 nan 4.420 nan 0.000 0.276 253 P C -0.953 176.074 177.300 -0.455 0.000 1.230 253 P CA 0.521 63.510 63.100 -0.186 0.000 0.776 253 P CB 0.718 32.165 31.700 -0.421 0.000 0.888 254 H N 0.524 119.574 119.070 -0.033 0.000 2.717 254 H HA 0.406 4.962 4.556 -0.000 0.000 0.366 254 H C 0.050 175.341 175.328 -0.060 0.000 1.132 254 H CA -0.742 55.277 56.048 -0.049 0.000 1.180 254 H CB 2.307 32.051 29.762 -0.030 0.000 1.678 254 H HN 0.502 nan 8.280 nan 0.000 0.537 255 A N 2.163 124.989 122.820 0.010 0.000 2.555 255 A HA -0.050 4.269 4.320 -0.000 0.000 0.233 255 A C 1.818 179.406 177.584 0.006 0.000 1.060 255 A CA 0.255 52.286 52.037 -0.011 0.000 0.759 255 A CB 0.155 19.137 19.000 -0.031 0.000 0.995 255 A HN 0.953 nan 8.150 nan 0.000 0.506 256 R N 0.731 121.287 120.500 0.094 0.000 2.096 256 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 256 R C 2.003 178.367 176.300 0.107 0.000 1.139 256 R CA 2.298 58.492 56.100 0.156 0.000 0.952 256 R CB -0.476 29.918 30.300 0.157 0.000 0.854 256 R HN 1.048 nan 8.270 nan 0.000 0.436 257 H N -0.961 118.147 119.070 0.064 0.000 2.491 257 H HA 0.010 4.566 4.556 -0.000 0.000 0.290 257 H C 1.113 176.454 175.328 0.022 0.000 1.050 257 H CA 0.717 56.788 56.048 0.037 0.000 1.309 257 H CB -0.005 29.773 29.762 0.027 0.000 1.392 257 H HN 0.119 nan 8.280 nan 0.000 0.554 258 R N 0.712 120.930 120.500 -0.471 0.000 2.210 258 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 258 R C 1.964 178.161 176.300 -0.171 0.000 1.010 258 R CA 0.115 56.023 56.100 -0.320 0.000 1.008 258 R CB 0.155 30.260 30.300 -0.325 0.000 0.923 258 R HN 0.288 nan 8.270 nan 0.000 0.469 259 K N 0.954 121.288 120.400 -0.109 0.000 2.098 259 K HA 0.024 4.343 4.320 -0.000 0.000 0.203 259 K C 0.466 176.962 176.600 -0.174 0.000 1.051 259 K CA 0.757 56.961 56.287 -0.139 0.000 0.957 259 K CB 0.256 32.686 32.500 -0.118 0.000 0.738 259 K HN 0.249 nan 8.250 nan 0.000 0.447 260 E N 2.187 122.330 120.200 -0.095 0.000 2.280 260 E HA 0.076 4.426 4.350 -0.000 0.000 0.279 260 E C -0.326 176.256 176.600 -0.029 0.000 1.325 260 E CA -0.315 56.047 56.400 -0.062 0.000 1.486 260 E CB 0.354 30.063 29.700 0.015 0.000 1.466 260 E HN 0.140 nan 8.360 nan 0.000 0.473 261 S N -1.026 114.638 115.700 -0.059 0.000 2.732 261 S HA 0.247 4.717 4.470 -0.000 0.000 0.293 261 S C 1.131 175.695 174.600 -0.061 0.000 1.159 261 S CA -0.386 57.791 58.200 -0.037 0.000 0.847 261 S CB 1.349 64.531 63.200 -0.030 0.000 1.169 261 S HN 0.162 nan 8.310 nan 0.000 0.501 262 S N -1.037 114.636 115.700 -0.046 0.000 2.474 262 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 262 S C 0.788 175.340 174.600 -0.079 0.000 0.997 262 S CA 0.558 58.724 58.200 -0.055 0.000 0.949 262 S CB -0.898 62.281 63.200 -0.036 0.000 0.766 262 S HN 1.049 nan 8.310 nan 0.000 0.517 263 C N 2.433 121.681 119.300 -0.087 0.000 3.287 263 C HA 0.687 5.147 4.460 -0.000 0.000 0.260 263 C C 0.704 175.616 174.990 -0.129 0.000 1.133 263 C CA -0.774 58.178 59.018 -0.110 0.000 1.402 263 C CB -0.489 27.205 27.740 -0.077 0.000 1.832 263 C HN 0.583 nan 8.230 nan 0.000 0.509 264 G N 3.285 111.977 108.800 -0.181 0.000 2.378 264 G HA2 0.402 4.362 3.960 -0.000 0.000 0.255 264 G HA3 0.402 4.362 3.960 -0.000 0.000 0.255 264 G C 0.381 175.213 174.900 -0.114 0.000 1.270 264 G CA 0.006 45.003 45.100 -0.171 0.000 0.876 264 G HN 0.936 nan 8.290 nan 0.000 0.521 265 C N 1.352 120.543 119.300 -0.183 0.000 2.676 265 C HA 0.487 4.947 4.460 -0.000 0.000 0.416 265 C C 1.332 176.229 174.990 -0.154 0.000 1.299 265 C CA -0.277 58.554 59.018 -0.312 0.000 2.048 265 C CB -0.078 27.120 27.740 -0.902 0.000 2.713 265 C HN 0.904 nan 8.230 nan 0.000 0.624 266 A N 2.337 125.085 122.820 -0.119 0.000 2.366 266 A HA 0.698 5.018 4.320 -0.000 0.000 0.272 266 A C 0.464 178.025 177.584 -0.038 0.000 1.135 266 A CA 0.486 52.405 52.037 -0.197 0.000 0.804 266 A CB -0.192 18.593 19.000 -0.360 0.000 1.064 266 A HN 1.932 nan 8.150 nan 0.000 0.499 267 G N 0.258 109.070 108.800 0.020 0.000 2.312 267 G HA2 0.344 4.304 3.960 -0.000 0.000 0.322 267 G HA3 0.344 4.304 3.960 -0.000 0.000 0.322 267 G C -0.908 174.101 174.900 0.182 0.000 1.645 267 G CA -0.519 44.659 45.100 0.130 0.000 0.919 267 G HN 1.094 nan 8.290 nan 0.000 0.699 268 C N 1.732 121.102 119.300 0.117 0.000 2.319 268 C HA 0.588 5.048 4.460 -0.000 0.000 0.335 268 C C 0.377 175.482 174.990 0.192 0.000 1.274 268 C CA -0.535 58.572 59.018 0.149 0.000 1.806 268 C CB 0.384 28.125 27.740 0.001 0.000 2.329 268 C HN 0.662 nan 8.230 nan 0.000 0.524 269 F N 5.559 125.565 119.950 0.092 0.000 2.567 269 F HA 0.268 4.794 4.527 -0.000 0.000 0.352 269 F C 0.987 176.822 175.800 0.059 0.000 1.229 269 F CA -0.890 57.137 58.000 0.045 0.000 1.228 269 F CB -0.208 38.803 39.000 0.018 0.000 1.568 269 F HN 0.720 nan 8.300 nan 0.000 0.634 270 N N 2.825 121.388 118.700 -0.228 0.000 2.205 270 N HA 0.116 4.856 4.740 -0.000 0.000 0.201 270 N C 1.460 176.810 175.510 -0.266 0.000 1.128 270 N CA 0.550 53.452 53.050 -0.247 0.000 0.867 270 N CB -0.367 37.858 38.487 -0.437 0.000 0.996 270 N HN 0.336 nan 8.380 nan 0.000 0.503 271 A N 1.738 124.326 122.820 -0.387 0.000 1.917 271 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 271 A C -0.143 177.383 177.584 -0.096 0.000 1.182 271 A CA 1.471 53.407 52.037 -0.168 0.000 0.633 271 A CB -1.569 17.394 19.000 -0.061 0.000 0.819 271 A HN 0.324 nan 8.150 nan 0.000 0.448 272 P HA -0.064 nan 4.420 nan 0.000 0.220 272 P C 1.087 178.406 177.300 0.033 0.000 1.148 272 P CA 1.965 65.008 63.100 -0.095 0.000 0.803 272 P CB -0.052 31.444 31.700 -0.339 0.000 0.782 273 T N -6.072 108.502 114.554 0.033 0.000 3.058 273 T HA 0.482 4.832 4.350 -0.000 0.000 0.278 273 T C 1.611 176.417 174.700 0.178 0.000 0.974 273 T CA 0.326 62.502 62.100 0.125 0.000 0.893 273 T CB -0.370 68.579 68.868 0.136 0.000 1.138 273 T HN -0.074 nan 8.240 nan 0.000 0.529 274 A N 2.057 124.964 122.820 0.146 0.000 1.865 274 A HA 0.088 4.407 4.320 -0.000 0.000 0.217 274 A C 2.154 179.879 177.584 0.236 0.000 1.191 274 A CA 1.570 53.662 52.037 0.091 0.000 0.623 274 A CB -0.937 18.131 19.000 0.113 0.000 0.826 274 A HN 0.417 nan 8.150 nan 0.000 0.444 275 L N 0.056 121.509 121.223 0.383 0.000 2.012 275 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 275 L C 2.476 179.580 176.870 0.390 0.000 1.073 275 L CA 2.401 57.527 54.840 0.476 0.000 0.748 275 L CB -1.038 41.197 42.059 0.295 0.000 0.891 275 L HN 0.332 nan 8.230 nan 0.000 0.431 276 G N -2.075 106.881 108.800 0.260 0.000 2.432 276 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 276 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 276 G C 1.588 176.603 174.900 0.191 0.000 1.135 276 G CA 0.870 46.104 45.100 0.223 0.000 0.767 276 G HN 0.474 nan 8.290 nan 0.000 0.550 277 S N -0.061 115.742 115.700 0.171 0.000 2.356 277 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 277 S C 2.010 176.679 174.600 0.116 0.000 1.032 277 S CA 0.996 59.260 58.200 0.106 0.000 1.005 277 S CB -0.467 62.795 63.200 0.103 0.000 0.867 277 S HN 0.554 nan 8.310 nan 0.000 0.449 278 Y N 1.717 122.167 120.300 0.249 0.000 2.165 278 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 278 Y C 2.756 178.815 175.900 0.264 0.000 1.155 278 Y CA 0.746 59.060 58.100 0.356 0.000 1.164 278 Y CB -0.515 38.281 38.460 0.559 0.000 0.978 278 Y HN 0.286 nan 8.280 nan 0.000 0.513 279 A N -0.139 122.722 122.820 0.069 0.000 1.883 279 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 279 A C 2.239 179.576 177.584 -0.412 0.000 1.186 279 A CA 2.388 53.945 52.037 -0.800 0.000 0.624 279 A CB -1.339 16.857 19.000 -1.341 0.000 0.822 279 A HN 0.421 nan 8.150 nan 0.000 0.444 280 T N -0.248 114.268 114.554 -0.064 0.000 2.665 280 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 280 T C 1.887 176.631 174.700 0.075 0.000 1.035 280 T CA 1.795 63.980 62.100 0.141 0.000 1.151 280 T CB -0.544 68.427 68.868 0.172 0.000 0.862 280 T HN 0.174 nan 8.240 nan 0.000 0.438 281 V N 0.566 120.520 119.914 0.067 0.000 2.261 281 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 281 V C 2.134 178.219 176.094 -0.015 0.000 1.047 281 V CA 1.701 64.004 62.300 0.004 0.000 1.015 281 V CB -0.793 31.017 31.823 -0.021 0.000 0.642 281 V HN 0.390 nan 8.190 nan 0.000 0.446 282 F N 0.433 120.348 119.950 -0.058 0.000 2.171 282 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 282 F C 2.506 178.269 175.800 -0.063 0.000 1.090 282 F CA 2.004 59.972 58.000 -0.054 0.000 1.293 282 F CB -0.379 38.602 39.000 -0.033 0.000 1.013 282 F HN 0.204 nan 8.300 nan 0.000 0.486 283 E N 0.467 120.717 120.200 0.083 0.000 2.051 283 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 283 E C 1.966 178.611 176.600 0.075 0.000 0.991 283 E CA 1.541 57.991 56.400 0.084 0.000 0.799 283 E CB -0.109 29.693 29.700 0.170 0.000 0.748 283 E HN 0.484 nan 8.360 nan 0.000 0.449 284 E N -0.439 119.794 120.200 0.055 0.000 2.204 284 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 284 E C 1.547 178.151 176.600 0.006 0.000 0.990 284 E CA 0.753 57.170 56.400 0.028 0.000 0.821 284 E CB 0.060 29.765 29.700 0.008 0.000 0.750 284 E HN 0.321 nan 8.360 nan 0.000 0.477 285 M N 0.674 120.267 119.600 -0.012 0.000 2.563 285 M HA 0.050 4.530 4.480 -0.000 0.000 0.231 285 M C -0.172 176.137 176.300 0.016 0.000 1.136 285 M CA 0.218 55.502 55.300 -0.028 0.000 1.026 285 M CB -0.403 32.132 32.600 -0.108 0.000 1.597 285 M HN -0.018 nan 8.290 nan 0.000 0.495 286 N N 1.247 119.971 118.700 0.039 0.000 2.714 286 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 286 N C 0.163 175.717 175.510 0.073 0.000 1.014 286 N CA 0.955 54.036 53.050 0.052 0.000 0.735 286 N CB -1.273 37.237 38.487 0.039 0.000 0.924 286 N HN 0.539 nan 8.380 nan 0.000 0.540 287 A N -0.669 122.222 122.820 0.118 0.000 2.568 287 A HA 0.354 4.674 4.320 -0.000 0.000 0.287 287 A C 1.451 179.203 177.584 0.280 0.000 0.967 287 A CA -0.438 51.721 52.037 0.202 0.000 1.004 287 A CB 0.233 19.389 19.000 0.259 0.000 1.233 287 A HN 0.224 nan 8.150 nan 0.000 0.513 288 L N 0.241 121.551 121.223 0.145 0.000 2.265 288 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 288 L C 2.945 179.837 176.870 0.037 0.000 1.117 288 L CA 1.449 56.335 54.840 0.076 0.000 0.782 288 L CB -0.085 41.955 42.059 -0.031 0.000 0.914 288 L HN 0.760 nan 8.230 nan 0.000 0.441 289 Q N -0.590 119.171 119.800 -0.063 0.000 2.364 289 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 289 Q C 0.978 176.858 176.000 -0.201 0.000 0.970 289 Q CA 1.441 57.142 55.803 -0.171 0.000 0.888 289 Q CB -0.349 28.224 28.738 -0.274 0.000 0.951 289 Q HN 0.587 nan 8.270 nan 0.000 0.469 290 H N -0.983 118.193 119.070 0.176 0.000 2.586 290 H HA 0.122 4.678 4.556 -0.000 0.000 0.273 290 H C 1.094 176.423 175.328 0.002 0.000 0.997 290 H CA -0.161 55.995 56.048 0.179 0.000 1.177 290 H CB -0.131 29.823 29.762 0.319 0.000 1.471 290 H HN 0.242 nan 8.280 nan 0.000 0.538 291 F N 2.396 122.155 119.950 -0.317 0.000 2.113 291 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 291 F C 2.448 178.036 175.800 -0.354 0.000 1.103 291 F CA 1.601 59.101 58.000 -0.834 0.000 1.248 291 F CB 0.072 38.638 39.000 -0.723 0.000 0.999 291 F HN 0.071 nan 8.300 nan 0.000 0.475 292 E N 0.311 120.340 120.200 -0.284 0.000 2.058 292 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 292 E C 2.273 178.751 176.600 -0.204 0.000 0.997 292 E CA 1.221 57.448 56.400 -0.288 0.000 0.801 292 E CB -0.394 29.263 29.700 -0.072 0.000 0.746 292 E HN 0.478 nan 8.360 nan 0.000 0.450 293 A N 0.679 123.457 122.820 -0.070 0.000 1.883 293 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 293 A C 2.035 179.621 177.584 0.003 0.000 1.186 293 A CA 1.478 53.512 52.037 -0.005 0.000 0.624 293 A CB -1.016 18.033 19.000 0.081 0.000 0.822 293 A HN 0.536 nan 8.150 nan 0.000 0.444 294 F N 0.496 120.360 119.950 -0.143 0.000 2.095 294 F HA -0.271 4.255 4.527 -0.000 0.000 0.298 294 F C 2.364 178.072 175.800 -0.153 0.000 1.104 294 F CA 2.026 59.967 58.000 -0.100 0.000 1.232 294 F CB -0.499 38.439 39.000 -0.103 0.000 0.987 294 F HN 0.302 nan 8.300 nan 0.000 0.475 295 C N -0.823 118.303 119.300 -0.290 0.000 2.467 295 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 295 C C 2.271 177.169 174.990 -0.153 0.000 1.347 295 C CA 1.256 60.078 59.018 -0.327 0.000 1.748 295 C CB -0.876 26.554 27.740 -0.517 0.000 1.977 295 C HN 0.556 nan 8.230 nan 0.000 0.501 296 S N -1.486 114.133 115.700 -0.135 0.000 2.817 296 S HA 0.190 4.660 4.470 -0.000 0.000 0.262 296 S C 0.914 175.483 174.600 -0.052 0.000 1.051 296 S CA 0.030 58.187 58.200 -0.071 0.000 1.185 296 S CB 0.580 63.706 63.200 -0.123 0.000 1.152 296 S HN 0.345 nan 8.310 nan 0.000 0.653 297 V N 1.399 121.268 119.914 -0.074 0.000 3.103 297 V HA 0.110 4.230 4.120 -0.000 0.000 0.229 297 V C 1.559 177.574 176.094 -0.133 0.000 1.304 297 V CA 0.355 62.606 62.300 -0.080 0.000 1.298 297 V CB -0.433 31.359 31.823 -0.051 0.000 1.093 297 V HN 0.221 nan 8.190 nan 0.000 0.489 298 N N 2.001 120.624 118.700 -0.129 0.000 2.069 298 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 298 N C 1.849 177.070 175.510 -0.481 0.000 1.031 298 N CA 1.972 54.938 53.050 -0.141 0.000 0.852 298 N CB -0.788 37.722 38.487 0.038 0.000 1.018 298 N HN 0.502 nan 8.380 nan 0.000 0.423 299 G N 1.780 109.973 108.800 -1.012 0.000 2.459 299 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.217 299 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.217 299 G C -0.747 173.331 174.900 -1.371 0.000 1.183 299 G CA 0.656 44.404 45.100 -2.254 0.000 0.776 299 G HN 0.336 nan 8.290 nan 0.000 0.552 300 P HA -0.161 nan 4.420 nan 0.000 0.216 300 P C 1.844 179.009 177.300 -0.224 0.000 1.153 300 P CA 1.744 64.660 63.100 -0.307 0.000 0.858 300 P CB -0.102 31.547 31.700 -0.085 0.000 0.789 301 Q N -1.612 118.063 119.800 -0.208 0.000 2.084 301 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 301 Q C 1.998 177.933 176.000 -0.110 0.000 0.978 301 Q CA 1.366 57.093 55.803 -0.126 0.000 0.844 301 Q CB -0.661 28.022 28.738 -0.093 0.000 0.898 301 Q HN 0.134 nan 8.270 nan 0.000 0.426 302 F N -0.256 119.514 119.950 -0.300 0.000 2.146 302 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 302 F C 1.185 176.823 175.800 -0.269 0.000 1.096 302 F CA 1.175 59.022 58.000 -0.257 0.000 1.275 302 F CB -0.063 38.800 39.000 -0.229 0.000 1.008 302 F HN 0.105 nan 8.300 nan 0.000 0.480 303 Y N 0.414 120.538 120.300 -0.294 0.000 2.546 303 Y HA 0.222 4.772 4.550 -0.000 0.000 0.287 303 Y C 1.774 177.566 175.900 -0.180 0.000 1.158 303 Y CA 0.497 58.453 58.100 -0.240 0.000 1.307 303 Y CB -0.443 37.868 38.460 -0.249 0.000 1.036 303 Y HN 0.152 nan 8.280 nan 0.000 0.532 304 G N 1.058 109.818 108.800 -0.067 0.000 2.272 304 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 304 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 304 G C -0.365 174.526 174.900 -0.016 0.000 1.067 304 G CA 0.194 45.260 45.100 -0.057 0.000 0.902 304 G HN 0.287 nan 8.290 nan 0.000 0.500 305 L N -0.038 121.180 121.223 -0.009 0.000 2.319 305 L HA 0.630 4.970 4.340 -0.000 0.000 0.267 305 L C -1.741 175.123 176.870 -0.011 0.000 1.011 305 L CA -2.656 52.189 54.840 0.008 0.000 0.818 305 L CB 2.008 44.105 42.059 0.064 0.000 1.316 305 L HN -0.069 nan 8.230 nan 0.000 0.432 306 P HA 0.094 nan 4.420 nan 0.000 0.271 306 P C -0.565 176.721 177.300 -0.023 0.000 1.218 306 P CA -0.253 62.832 63.100 -0.026 0.000 0.780 306 P CB 0.840 32.521 31.700 -0.033 0.000 0.901 307 V N 3.533 123.424 119.914 -0.039 0.000 2.715 307 V HA 0.011 4.131 4.120 -0.000 0.000 0.299 307 V C 1.118 177.163 176.094 -0.081 0.000 1.054 307 V CA -0.245 62.024 62.300 -0.052 0.000 1.077 307 V CB -0.310 31.477 31.823 -0.061 0.000 0.972 307 V HN 0.548 nan 8.190 nan 0.000 0.484 308 N N 3.660 122.296 118.700 -0.107 0.000 2.441 308 N HA 0.043 4.783 4.740 -0.000 0.000 0.251 308 N C 0.295 175.664 175.510 -0.235 0.000 1.242 308 N CA -0.055 52.903 53.050 -0.153 0.000 0.898 308 N CB 0.754 39.142 38.487 -0.165 0.000 1.100 308 N HN 0.866 nan 8.380 nan 0.000 0.443 309 D N -2.187 118.083 120.400 -0.216 0.000 2.462 309 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 309 D C 0.150 176.277 176.300 -0.287 0.000 1.173 309 D CA -0.330 53.527 54.000 -0.238 0.000 0.831 309 D CB -0.232 40.514 40.800 -0.090 0.000 1.001 309 D HN 0.427 nan 8.370 nan 0.000 0.499 310 T N -2.974 111.364 114.554 -0.360 0.000 2.938 310 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 310 T C -0.430 173.933 174.700 -0.562 0.000 1.028 310 T CA -0.798 61.147 62.100 -0.258 0.000 1.005 310 T CB 1.313 70.130 68.868 -0.085 0.000 1.157 310 T HN -0.079 nan 8.240 nan 0.000 0.550 311 F N 0.058 119.994 119.950 -0.023 0.000 2.593 311 F HA 0.755 5.282 4.527 -0.000 0.000 0.320 311 F C 0.001 175.784 175.800 -0.029 0.000 1.060 311 F CA -1.392 56.594 58.000 -0.024 0.000 0.940 311 F CB 1.882 40.875 39.000 -0.012 0.000 1.268 311 F HN 0.800 nan 8.300 nan 0.000 0.475 312 I N -1.756 118.903 120.570 0.148 0.000 3.042 312 I HA 0.715 4.885 4.170 -0.000 0.000 0.310 312 I C -1.508 174.673 176.117 0.106 0.000 1.117 312 I CA -0.869 60.479 61.300 0.080 0.000 1.003 312 I CB 2.672 40.668 38.000 -0.008 0.000 1.228 312 I HN 0.512 nan 8.210 nan 0.000 0.443 313 E N 3.473 123.725 120.200 0.087 0.000 2.210 313 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 313 E C -1.523 175.151 176.600 0.124 0.000 0.883 313 E CA -0.749 55.714 56.400 0.106 0.000 0.761 313 E CB 2.888 32.641 29.700 0.088 0.000 1.156 313 E HN 0.444 nan 8.360 nan 0.000 0.412 314 L N 2.614 123.938 121.223 0.168 0.000 2.307 314 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 314 L C -0.600 176.499 176.870 0.382 0.000 1.051 314 L CA -0.804 54.189 54.840 0.255 0.000 0.804 314 L CB 1.425 43.613 42.059 0.215 0.000 1.197 314 L HN 0.251 nan 8.230 nan 0.000 0.431 315 V N 2.639 122.754 119.914 0.336 0.000 2.628 315 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 315 V C 0.186 176.267 176.094 -0.022 0.000 1.045 315 V CA -0.806 61.605 62.300 0.185 0.000 0.905 315 V CB 1.823 33.688 31.823 0.069 0.000 0.997 315 V HN 0.660 nan 8.190 nan 0.000 0.436 316 R N 2.911 123.128 120.500 -0.472 0.000 3.657 316 R HA 0.298 4.637 4.340 -0.000 0.000 0.220 316 R C -0.158 175.850 176.300 -0.486 0.000 1.548 316 R CA 0.058 55.549 56.100 -1.015 0.000 1.465 316 R CB 0.015 29.421 30.300 -1.490 0.000 1.330 316 R HN 0.833 nan 8.270 nan 0.000 0.707 317 E N 1.473 121.502 120.200 -0.286 0.000 2.256 317 E HA 0.129 4.478 4.350 -0.000 0.000 0.268 317 E C -1.043 175.484 176.600 -0.121 0.000 0.877 317 E CA -0.653 55.646 56.400 -0.168 0.000 0.757 317 E CB 1.491 31.134 29.700 -0.095 0.000 1.183 317 E HN 0.389 nan 8.360 nan 0.000 0.418 318 E N 2.677 122.813 120.200 -0.106 0.000 2.384 318 E HA 0.043 4.393 4.350 -0.000 0.000 0.266 318 E C -0.425 176.153 176.600 -0.037 0.000 1.012 318 E CA 0.458 56.815 56.400 -0.071 0.000 0.901 318 E CB 0.898 30.559 29.700 -0.065 0.000 0.967 318 E HN 0.357 nan 8.360 nan 0.000 0.435 319 Q N 1.759 121.548 119.800 -0.019 0.000 2.416 319 Q HA 0.252 4.591 4.340 -0.000 0.000 0.281 319 Q C -0.885 175.116 176.000 0.002 0.000 1.067 319 Q CA -0.845 54.958 55.803 -0.001 0.000 0.809 319 Q CB 2.290 31.038 28.738 0.016 0.000 1.418 319 Q HN 0.427 nan 8.270 nan 0.000 0.411 320 Q N 1.235 121.039 119.800 0.006 0.000 2.256 320 Q HA 0.355 4.694 4.340 -0.000 0.000 0.254 320 Q C -0.553 175.454 176.000 0.012 0.000 0.916 320 Q CA -0.351 55.454 55.803 0.004 0.000 0.932 320 Q CB 1.952 30.692 28.738 0.004 0.000 1.207 320 Q HN 0.384 nan 8.270 nan 0.000 0.426 321 V N 2.116 122.032 119.914 0.003 0.000 2.686 321 V HA 0.169 4.289 4.120 -0.000 0.000 0.295 321 V C 0.510 176.609 176.094 0.009 0.000 1.055 321 V CA -0.480 61.823 62.300 0.006 0.000 1.050 321 V CB 1.041 32.853 31.823 -0.018 0.000 0.984 321 V HN 0.902 nan 8.190 nan 0.000 0.482 322 A N 3.871 126.707 122.820 0.026 0.000 2.555 322 A HA 0.083 4.403 4.320 -0.000 0.000 0.233 322 A C 1.272 178.862 177.584 0.010 0.000 1.060 322 A CA -0.016 52.039 52.037 0.031 0.000 0.759 322 A CB 0.043 19.077 19.000 0.057 0.000 0.995 322 A HN 0.913 nan 8.150 nan 0.000 0.506 323 E N 0.254 120.460 120.200 0.009 0.000 2.152 323 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 323 E C 0.570 177.165 176.600 -0.008 0.000 0.983 323 E CA 1.422 57.818 56.400 -0.006 0.000 0.818 323 E CB -0.113 29.588 29.700 0.001 0.000 0.758 323 E HN 0.829 nan 8.360 nan 0.000 0.467 324 S N -0.884 114.826 115.700 0.016 0.000 2.611 324 S HA 0.611 5.081 4.470 -0.000 0.000 0.268 324 S C -0.727 173.905 174.600 0.053 0.000 1.156 324 S CA -0.934 57.281 58.200 0.026 0.000 0.817 324 S CB 1.372 64.586 63.200 0.023 0.000 1.122 324 S HN 0.022 nan 8.310 nan 0.000 0.466 325 I N 1.183 121.790 120.570 0.061 0.000 2.478 325 I HA 0.607 4.777 4.170 -0.000 0.000 0.287 325 I C 0.250 176.407 176.117 0.066 0.000 1.042 325 I CA -0.886 60.467 61.300 0.089 0.000 1.067 325 I CB 1.833 39.899 38.000 0.110 0.000 1.233 325 I HN 0.992 nan 8.210 nan 0.000 0.431 326 A N 7.434 130.300 122.820 0.076 0.000 2.477 326 A HA 0.602 4.921 4.320 -0.000 0.000 0.246 326 A C -0.332 177.282 177.584 0.051 0.000 1.078 326 A CA 0.164 52.235 52.037 0.057 0.000 0.770 326 A CB 0.257 19.290 19.000 0.056 0.000 1.011 326 A HN 0.686 nan 8.150 nan 0.000 0.494 327 L N 1.277 122.521 121.223 0.036 0.000 2.335 327 L HA 0.369 4.709 4.340 -0.000 0.000 0.268 327 L C 1.719 178.609 176.870 0.034 0.000 1.016 327 L CA -0.720 54.137 54.840 0.029 0.000 0.805 327 L CB 1.031 43.101 42.059 0.018 0.000 1.311 327 L HN 0.855 nan 8.230 nan 0.000 0.456 328 T N -0.988 113.585 114.554 0.031 0.000 2.665 328 T HA -0.116 4.233 4.350 -0.000 0.000 0.268 328 T C 0.024 174.741 174.700 0.028 0.000 1.035 328 T CA 1.292 63.410 62.100 0.029 0.000 1.151 328 T CB -0.171 68.713 68.868 0.027 0.000 0.862 328 T HN 0.504 nan 8.240 nan 0.000 0.438 329 D N 0.766 121.186 120.400 0.033 0.000 2.498 329 D HA 0.457 5.097 4.640 -0.000 0.000 0.247 329 D C -0.251 176.081 176.300 0.054 0.000 1.070 329 D CA -0.315 53.704 54.000 0.032 0.000 0.842 329 D CB 1.814 42.630 40.800 0.026 0.000 1.361 329 D HN 0.042 nan 8.370 nan 0.000 0.484 330 D N -0.045 120.385 120.400 0.051 0.000 4.160 330 D HA -0.187 4.453 4.640 -0.000 0.000 0.291 330 D C -0.854 175.488 176.300 0.071 0.000 2.226 330 D CA 1.246 55.298 54.000 0.087 0.000 1.157 330 D CB -0.390 40.530 40.800 0.200 0.000 1.020 330 D HN 0.516 nan 8.370 nan 0.000 1.219 331 T N -1.862 112.740 114.554 0.079 0.000 2.883 331 T HA 0.679 5.029 4.350 -0.000 0.000 0.301 331 T C -0.449 174.271 174.700 0.034 0.000 1.158 331 T CA -0.972 61.158 62.100 0.050 0.000 1.007 331 T CB 0.950 69.849 68.868 0.051 0.000 1.186 331 T HN 0.442 nan 8.240 nan 0.000 0.499 332 L N 1.756 122.977 121.223 -0.002 0.000 2.317 332 L HA 0.678 5.018 4.340 -0.000 0.000 0.281 332 L C -0.645 176.240 176.870 0.026 0.000 1.024 332 L CA -1.330 53.492 54.840 -0.030 0.000 0.810 332 L CB 2.106 44.044 42.059 -0.202 0.000 1.240 332 L HN 0.556 nan 8.230 nan 0.000 0.427 333 V N 4.606 124.532 119.914 0.021 0.000 2.333 333 V HA 0.303 4.422 4.120 -0.000 0.000 0.274 333 V C -1.910 174.206 176.094 0.037 0.000 1.028 333 V CA -1.507 60.745 62.300 -0.081 0.000 0.851 333 V CB 1.094 32.646 31.823 -0.452 0.000 1.000 333 V HN 0.599 nan 8.190 nan 0.000 0.456 334 P HA 0.148 nan 4.420 nan 0.000 0.274 334 P C -0.311 177.030 177.300 0.068 0.000 1.237 334 P CA -0.534 62.630 63.100 0.107 0.000 0.793 334 P CB 0.695 32.382 31.700 -0.021 0.000 0.977 335 F N 3.650 123.563 119.950 -0.062 0.000 2.623 335 F HA -0.029 4.498 4.527 -0.000 0.000 0.383 335 F C 1.302 177.092 175.800 -0.017 0.000 1.077 335 F CA 0.493 58.479 58.000 -0.023 0.000 1.268 335 F CB -0.481 38.495 39.000 -0.038 0.000 1.053 335 F HN 0.292 nan 8.300 nan 0.000 0.571 336 L N 3.706 124.629 121.223 -0.500 0.000 4.291 336 L HA -0.260 4.080 4.340 -0.000 0.000 0.413 336 L C 0.679 177.450 176.870 -0.166 0.000 1.162 336 L CA 0.115 54.728 54.840 -0.378 0.000 0.961 336 L CB -2.393 39.411 42.059 -0.425 0.000 2.095 336 L HN 0.878 nan 8.230 nan 0.000 0.838 337 A N 0.476 123.222 122.820 -0.124 0.000 2.567 337 A HA 0.376 4.696 4.320 -0.000 0.000 0.240 337 A C 1.670 179.216 177.584 -0.063 0.000 1.053 337 A CA 1.343 53.332 52.037 -0.079 0.000 0.755 337 A CB 0.113 19.058 19.000 -0.093 0.000 0.978 337 A HN 1.516 nan 8.150 nan 0.000 0.507 338 G N 1.320 110.097 108.800 -0.039 0.000 2.234 338 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 338 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 338 G C 0.156 175.040 174.900 -0.027 0.000 0.987 338 G CA 0.510 45.594 45.100 -0.026 0.000 0.625 338 G HN 0.841 nan 8.290 nan 0.000 0.532 339 E N 0.933 121.109 120.200 -0.040 0.000 2.349 339 E HA 0.436 4.786 4.350 -0.000 0.000 0.265 339 E C 0.078 176.663 176.600 -0.026 0.000 1.064 339 E CA 0.021 56.399 56.400 -0.036 0.000 0.886 339 E CB 0.716 30.381 29.700 -0.057 0.000 1.036 339 E HN 0.159 nan 8.360 nan 0.000 0.413 340 T N 1.534 116.076 114.554 -0.020 0.000 2.729 340 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 340 T C 0.273 174.962 174.700 -0.017 0.000 0.928 340 T CA -0.591 61.499 62.100 -0.017 0.000 1.045 340 T CB 0.283 69.139 68.868 -0.018 0.000 0.902 340 T HN 0.293 nan 8.240 nan 0.000 0.500 341 V N 2.399 122.308 119.914 -0.009 0.000 2.850 341 V HA 0.614 4.734 4.120 -0.000 0.000 0.315 341 V C 1.213 177.306 176.094 -0.001 0.000 1.064 341 V CA -1.100 61.204 62.300 0.008 0.000 0.979 341 V CB 1.814 33.658 31.823 0.035 0.000 1.039 341 V HN 0.790 nan 8.190 nan 0.000 0.452 342 R N 1.276 121.784 120.500 0.013 0.000 2.140 342 R HA 0.215 4.555 4.340 -0.000 0.000 0.213 342 R C -0.307 175.861 176.300 -0.220 0.000 1.059 342 R CA 0.295 56.333 56.100 -0.104 0.000 1.000 342 R CB 0.264 30.518 30.300 -0.076 0.000 0.910 342 R HN 0.735 nan 8.270 nan 0.000 0.455 343 W N -0.117 121.177 121.300 -0.009 0.000 2.702 343 W HA 0.513 5.173 4.660 -0.000 0.000 0.331 343 W C -0.784 175.745 176.519 0.018 0.000 1.049 343 W CA -0.536 56.807 57.345 -0.004 0.000 1.230 343 W CB 2.269 31.718 29.460 -0.020 0.000 1.408 343 W HN -0.177 nan 8.180 nan 0.000 0.492 344 S N 0.659 116.516 115.700 0.263 0.000 2.632 344 S HA 0.581 5.051 4.470 -0.000 0.000 0.289 344 S C -0.899 173.806 174.600 0.177 0.000 1.115 344 S CA -0.826 57.482 58.200 0.180 0.000 0.889 344 S CB 1.650 64.912 63.200 0.104 0.000 1.116 344 S HN 0.142 nan 8.310 nan 0.000 0.486 345 V N 2.549 122.540 119.914 0.127 0.000 2.555 345 V HA 0.222 4.342 4.120 -0.000 0.000 0.286 345 V C 0.745 176.884 176.094 0.075 0.000 1.044 345 V CA -0.095 62.262 62.300 0.095 0.000 1.026 345 V CB 0.806 32.658 31.823 0.048 0.000 0.981 345 V HN 0.767 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.444 120.400 0.074 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.320 56.287 0.055 0.000 0.838 346 K CB 0.000 32.535 32.500 0.059 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543