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 2e25_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANASTNSS 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 0.000 174.564 174.600 -0.059 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 4 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 5 Q N 1.058 120.800 119.800 -0.096 0.000 2.279 5 Q HA 0.604 4.972 4.340 0.047 0.000 0.256 5 Q C -1.118 174.916 176.000 0.058 0.000 0.937 5 Q CA -0.603 55.191 55.803 -0.015 0.000 0.933 5 Q CB 1.078 29.820 28.738 0.005 0.000 1.189 5 Q HN 0.623 nan 8.270 nan 0.000 0.417 6 V N 5.502 125.490 119.914 0.123 0.000 2.532 6 V HA 0.429 4.577 4.120 0.047 0.000 0.295 6 V C -0.271 175.959 176.094 0.226 0.000 1.041 6 V CA -0.737 61.667 62.300 0.173 0.000 0.926 6 V CB 1.577 33.457 31.823 0.096 0.000 0.992 6 V HN 0.731 nan 8.190 nan 0.000 0.457 7 L N 4.549 125.928 121.223 0.260 0.000 2.406 7 L HA 0.543 4.911 4.340 0.047 0.000 0.270 7 L C -0.344 176.598 176.870 0.119 0.000 0.982 7 L CA -0.452 54.482 54.840 0.157 0.000 0.843 7 L CB 1.300 43.378 42.059 0.031 0.000 1.225 7 L HN 0.633 nan 8.230 nan 0.000 0.412 8 K N 6.531 126.982 120.400 0.085 0.000 2.240 8 K HA 0.617 4.965 4.320 0.047 0.000 0.271 8 K C -0.876 175.788 176.600 0.107 0.000 1.018 8 K CA -0.496 55.839 56.287 0.080 0.000 0.874 8 K CB 0.994 33.501 32.500 0.013 0.000 1.098 8 K HN 0.644 nan 8.250 nan 0.000 0.458 9 I N -0.462 120.201 120.570 0.155 0.000 3.145 9 I HA 0.530 4.728 4.170 0.047 0.000 0.313 9 I C -0.393 175.873 176.117 0.248 0.000 1.122 9 I CA -1.531 59.865 61.300 0.160 0.000 0.987 9 I CB 1.672 39.691 38.000 0.031 0.000 1.236 9 I HN 0.408 nan 8.210 nan 0.000 0.453 10 R N 1.299 121.875 120.500 0.126 0.000 2.784 10 R HA 0.154 4.521 4.340 0.047 0.000 0.266 10 R C 0.063 176.256 176.300 -0.177 0.000 1.044 10 R CA -0.400 55.595 56.100 -0.175 0.000 1.151 10 R CB 0.331 30.493 30.300 -0.230 0.000 1.037 10 R HN 0.572 nan 8.270 nan 0.000 0.478 11 R N 3.489 123.837 120.500 -0.253 0.000 2.473 11 R HA 0.022 4.390 4.340 0.047 0.000 0.315 11 R C -1.991 174.205 176.300 -0.173 0.000 0.972 11 R CA -0.851 55.133 56.100 -0.193 0.000 1.047 11 R CB 0.348 30.537 30.300 -0.184 0.000 0.932 11 R HN 0.345 nan 8.270 nan 0.000 0.411 12 P HA 0.184 nan 4.420 nan 0.000 0.277 12 P C -1.182 176.126 177.300 0.013 0.000 1.271 12 P CA -0.272 62.761 63.100 -0.111 0.000 0.795 12 P CB 1.044 32.652 31.700 -0.153 0.000 1.101 13 D N -0.660 119.755 120.400 0.025 0.000 2.490 13 D HA 0.243 4.910 4.640 0.047 0.000 0.232 13 D C -1.043 175.075 176.300 -0.304 0.000 1.053 13 D CA 0.024 53.894 54.000 -0.218 0.000 0.914 13 D CB 1.757 42.132 40.800 -0.708 0.000 1.431 13 D HN 0.298 nan 8.370 nan 0.000 0.483 14 D N 0.715 120.781 120.400 -0.557 0.000 2.441 14 D HA 0.183 4.850 4.640 0.047 0.000 0.231 14 D C -0.462 175.557 176.300 -0.468 0.000 1.073 14 D CA -0.565 53.148 54.000 -0.479 0.000 0.850 14 D CB 0.370 40.796 40.800 -0.623 0.000 1.062 14 D HN 0.353 nan 8.370 nan 0.000 0.524 15 W N 2.432 123.726 121.300 -0.011 0.000 3.391 15 W HA 0.202 4.890 4.660 0.047 0.000 0.372 15 W C 0.408 177.009 176.519 0.136 0.000 1.171 15 W CA -0.514 56.846 57.345 0.026 0.000 1.862 15 W CB -0.048 29.510 29.460 0.164 0.000 1.048 15 W HN 0.487 nan 8.180 nan 0.000 0.726 16 H N 0.433 119.570 119.070 0.112 0.000 3.298 16 H HA 0.372 4.956 4.556 0.046 0.000 0.328 16 H C -1.844 173.483 175.328 -0.001 0.000 1.278 16 H CA -0.823 55.265 56.048 0.066 0.000 1.609 16 H CB 0.484 30.308 29.762 0.103 0.000 2.082 16 H HN -0.081 nan 8.280 nan 0.000 0.465 17 L N 4.872 126.137 121.223 0.071 0.000 2.482 17 L HA 0.408 4.776 4.340 0.047 0.000 0.263 17 L C -1.616 175.221 176.870 -0.055 0.000 0.957 17 L CA -0.412 54.466 54.840 0.063 0.000 0.836 17 L CB 1.705 43.779 42.059 0.025 0.000 1.324 17 L HN 0.695 nan 8.230 nan 0.000 0.406 18 H N 6.581 125.784 119.070 0.222 0.000 2.504 18 H HA 0.430 5.015 4.556 0.049 0.000 0.322 18 H C 0.044 175.479 175.328 0.178 0.000 1.055 18 H CA -0.367 55.805 56.048 0.205 0.000 1.231 18 H CB 2.197 32.070 29.762 0.185 0.000 1.417 18 H HN 0.630 nan 8.280 nan 0.000 0.472 19 L N 2.368 123.770 121.223 0.298 0.000 2.693 19 L HA 0.086 4.454 4.340 0.047 0.000 0.235 19 L C 0.474 177.486 176.870 0.236 0.000 1.127 19 L CA -0.091 54.892 54.840 0.238 0.000 0.914 19 L CB 0.167 42.340 42.059 0.190 0.000 1.193 19 L HN 0.513 nan 8.230 nan 0.000 0.502 20 R N 0.510 121.155 120.500 0.242 0.000 3.906 20 R HA -0.206 4.162 4.340 0.047 0.000 0.449 20 R C -0.397 176.011 176.300 0.180 0.000 0.241 20 R CA 1.036 57.221 56.100 0.142 0.000 1.420 20 R CB -1.232 29.099 30.300 0.051 0.000 1.053 20 R HN 0.161 nan 8.270 nan 0.000 0.539 21 D N -1.211 119.249 120.400 0.099 0.000 2.596 21 D HA 0.543 5.211 4.640 0.047 0.000 0.262 21 D C 0.743 177.090 176.300 0.079 0.000 1.210 21 D CA 0.960 55.027 54.000 0.111 0.000 0.873 21 D CB 1.605 42.408 40.800 0.006 0.000 1.408 21 D HN 0.721 nan 8.370 nan 0.000 0.441 22 G N 1.438 110.287 108.800 0.082 0.000 2.550 22 G HA2 -0.305 3.683 3.960 0.047 0.000 0.277 22 G HA3 -0.305 3.683 3.960 0.047 0.000 0.277 22 G C 0.682 175.613 174.900 0.052 0.000 1.190 22 G CA 0.640 45.774 45.100 0.057 0.000 0.971 22 G HN 0.562 nan 8.290 nan 0.000 0.559 23 D N 0.038 120.461 120.400 0.038 0.000 2.264 23 D HA 0.023 4.691 4.640 0.047 0.000 0.208 23 D C 2.438 178.755 176.300 0.028 0.000 0.966 23 D CA 1.408 55.427 54.000 0.032 0.000 0.864 23 D CB -0.051 40.766 40.800 0.028 0.000 0.933 23 D HN 0.374 nan 8.370 nan 0.000 0.499 24 M N -0.160 119.454 119.600 0.024 0.000 2.193 24 M HA -0.074 4.434 4.480 0.047 0.000 0.265 24 M C 1.879 178.193 176.300 0.024 0.000 1.071 24 M CA 0.645 55.947 55.300 0.004 0.000 1.140 24 M CB 0.086 32.672 32.600 -0.024 0.000 1.369 24 M HN -0.023 nan 8.290 nan 0.000 0.423 25 L N 0.977 122.236 121.223 0.059 0.000 2.021 25 L HA -0.270 4.098 4.340 0.047 0.000 0.215 25 L C 1.964 178.873 176.870 0.065 0.000 1.074 25 L CA 2.072 56.967 54.840 0.091 0.000 0.760 25 L CB -0.669 41.476 42.059 0.143 0.000 0.889 25 L HN 0.265 nan 8.230 nan 0.000 0.433 26 K N -1.411 119.019 120.400 0.050 0.000 2.057 26 K HA -0.128 4.220 4.320 0.047 0.000 0.207 26 K C 1.826 178.446 176.600 0.032 0.000 1.049 26 K CA 1.930 58.237 56.287 0.033 0.000 0.931 26 K CB -0.434 32.081 32.500 0.027 0.000 0.714 26 K HN 0.446 nan 8.250 nan 0.000 0.440 27 T N 0.616 115.195 114.554 0.042 0.000 2.788 27 T HA -0.107 4.271 4.350 0.047 0.000 0.268 27 T C 1.998 176.784 174.700 0.145 0.000 1.044 27 T CA 1.596 63.736 62.100 0.067 0.000 1.139 27 T CB -0.136 68.759 68.868 0.044 0.000 0.867 27 T HN 0.220 nan 8.240 nan 0.000 0.454 28 V N -1.337 118.658 119.914 0.136 0.000 3.263 28 V HA 0.207 4.355 4.120 0.047 0.000 0.248 28 V C 2.287 178.543 176.094 0.270 0.000 1.145 28 V CA 0.133 62.604 62.300 0.286 0.000 1.107 28 V CB -0.765 31.127 31.823 0.116 0.000 0.797 28 V HN 0.236 nan 8.190 nan 0.000 0.467 29 V N 1.264 121.239 119.914 0.101 0.000 2.332 29 V HA -0.119 4.029 4.120 0.047 0.000 0.248 29 V C 0.417 176.483 176.094 -0.047 0.000 1.055 29 V CA 3.073 65.363 62.300 -0.016 0.000 1.038 29 V CB -1.757 30.038 31.823 -0.047 0.000 0.651 29 V HN 0.488 nan 8.190 nan 0.000 0.450 30 P HA -0.182 nan 4.420 nan 0.000 0.216 30 P C 1.339 178.598 177.300 -0.067 0.000 1.150 30 P CA 1.601 64.670 63.100 -0.052 0.000 0.843 30 P CB -0.146 31.445 31.700 -0.181 0.000 0.787 31 Y N -1.186 119.178 120.300 0.107 0.000 2.333 31 Y HA -0.146 4.433 4.550 0.049 0.000 0.290 31 Y C 2.357 178.301 175.900 0.072 0.000 1.144 31 Y CA 1.388 59.552 58.100 0.107 0.000 1.228 31 Y CB -0.977 37.587 38.460 0.173 0.000 0.985 31 Y HN -0.022 nan 8.280 nan 0.000 0.542 32 T N -1.386 113.245 114.554 0.127 0.000 2.901 32 T HA -0.122 4.256 4.350 0.047 0.000 0.252 32 T C 2.113 176.763 174.700 -0.083 0.000 1.035 32 T CA 1.282 63.405 62.100 0.039 0.000 1.142 32 T CB -0.397 68.349 68.868 -0.203 0.000 0.869 32 T HN 0.429 nan 8.240 nan 0.000 0.442 33 S N 1.789 117.289 115.700 -0.333 0.000 2.442 33 S HA -0.117 4.381 4.470 0.047 0.000 0.236 33 S C 1.891 176.270 174.600 -0.369 0.000 1.007 33 S CA 1.285 59.276 58.200 -0.348 0.000 0.965 33 S CB -0.421 62.669 63.200 -0.183 0.000 0.773 33 S HN 0.642 nan 8.310 nan 0.000 0.504 34 E N 0.287 120.211 120.200 -0.459 0.000 2.274 34 E HA -0.065 4.313 4.350 0.047 0.000 0.194 34 E C 1.343 177.737 176.600 -0.343 0.000 0.996 34 E CA 1.075 57.051 56.400 -0.706 0.000 0.840 34 E CB 0.071 29.610 29.700 -0.269 0.000 0.772 34 E HN 0.564 nan 8.360 nan 0.000 0.491 35 I N -0.659 119.796 120.570 -0.192 0.000 4.033 35 I HA 0.074 4.272 4.170 0.047 0.000 0.296 35 I C 0.109 176.027 176.117 -0.333 0.000 1.210 35 I CA 0.208 61.350 61.300 -0.263 0.000 1.341 35 I CB -0.490 37.301 38.000 -0.347 0.000 1.369 35 I HN -0.054 nan 8.210 nan 0.000 0.453 36 Y N 0.881 121.150 120.300 -0.052 0.000 2.352 36 Y HA 0.551 5.128 4.550 0.046 0.000 0.326 36 Y C 1.585 177.518 175.900 0.054 0.000 1.166 36 Y CA -0.131 57.957 58.100 -0.020 0.000 1.182 36 Y CB 1.172 39.625 38.460 -0.012 0.000 1.216 36 Y HN -0.037 nan 8.280 nan 0.000 0.474 37 G N 2.021 110.879 108.800 0.097 0.000 2.411 37 G HA2 0.052 4.040 3.960 0.047 0.000 0.213 37 G HA3 0.052 4.040 3.960 0.047 0.000 0.213 37 G C 0.294 175.141 174.900 -0.089 0.000 1.166 37 G CA 0.114 45.219 45.100 0.008 0.000 0.802 37 G HN 0.492 nan 8.290 nan 0.000 0.533 38 R N -1.131 119.256 120.500 -0.189 0.000 2.771 38 R HA 0.702 5.070 4.340 0.047 0.000 0.274 38 R C -1.451 174.592 176.300 -0.429 0.000 0.987 38 R CA -0.474 55.352 56.100 -0.456 0.000 0.908 38 R CB 2.376 32.353 30.300 -0.538 0.000 1.213 38 R HN 0.234 nan 8.270 nan 0.000 0.468 39 A N 2.139 124.700 122.820 -0.432 0.000 2.517 39 A HA 0.443 4.791 4.320 0.047 0.000 0.297 39 A C -1.036 176.383 177.584 -0.275 0.000 1.050 39 A CA -0.716 51.132 52.037 -0.315 0.000 0.694 39 A CB 1.182 20.223 19.000 0.068 0.000 1.277 39 A HN 0.518 nan 8.150 nan 0.000 0.400 40 I N 3.228 123.643 120.570 -0.259 0.000 2.406 40 I HA 0.110 4.308 4.170 0.047 0.000 0.293 40 I C 0.054 176.145 176.117 -0.042 0.000 1.101 40 I CA 0.284 61.531 61.300 -0.090 0.000 1.334 40 I CB 0.283 38.303 38.000 0.032 0.000 1.421 40 I HN 0.311 nan 8.210 nan 0.000 0.513 41 V N 7.611 127.526 119.914 0.003 0.000 2.498 41 V HA 0.239 4.387 4.120 0.047 0.000 0.279 41 V C 0.784 176.930 176.094 0.086 0.000 1.048 41 V CA -0.636 61.697 62.300 0.057 0.000 0.967 41 V CB 1.327 33.193 31.823 0.073 0.000 0.988 41 V HN 0.554 nan 8.190 nan 0.000 0.473 42 M N 7.163 126.791 119.600 0.046 0.000 2.247 42 M HA 0.342 4.850 4.480 0.047 0.000 0.326 42 M C -1.555 174.903 176.300 0.263 0.000 1.134 42 M CA -2.496 52.842 55.300 0.064 0.000 1.136 42 M CB 0.724 33.248 32.600 -0.126 0.000 1.454 42 M HN 0.354 nan 8.290 nan 0.000 0.467 43 P HA 0.073 nan 4.420 nan 0.000 0.268 43 P C -0.304 177.227 177.300 0.386 0.000 1.329 43 P CA 0.155 63.459 63.100 0.342 0.000 0.899 43 P CB -0.246 31.665 31.700 0.351 0.000 1.378 44 N N 1.546 120.495 118.700 0.415 0.000 3.193 44 N HA 0.046 4.814 4.740 0.047 0.000 0.312 44 N C -0.090 175.499 175.510 0.132 0.000 1.261 44 N CA 0.119 53.360 53.050 0.319 0.000 1.208 44 N CB -0.764 37.810 38.487 0.147 0.000 1.471 44 N HN 0.177 nan 8.380 nan 0.000 0.548 45 L N -0.370 120.877 121.223 0.041 0.000 2.635 45 L HA 0.728 5.096 4.340 0.047 0.000 0.250 45 L C 0.403 177.236 176.870 -0.060 0.000 1.117 45 L CA -1.381 53.429 54.840 -0.050 0.000 0.834 45 L CB 0.642 42.595 42.059 -0.177 0.000 1.544 45 L HN 0.275 nan 8.230 nan 0.000 0.511 46 A N 1.001 123.787 122.820 -0.056 0.000 2.409 46 A HA 0.642 4.990 4.320 0.047 0.000 0.300 46 A C -2.235 175.333 177.584 -0.026 0.000 1.273 46 A CA -1.039 50.984 52.037 -0.023 0.000 0.774 46 A CB -0.243 18.756 19.000 -0.001 0.000 1.144 46 A HN 0.500 nan 8.150 nan 0.000 0.472 47 P HA 0.471 nan 4.420 nan 0.000 0.274 47 P C -2.842 174.365 177.300 -0.156 0.000 1.246 47 P CA -1.098 61.948 63.100 -0.090 0.000 0.795 47 P CB 0.236 31.865 31.700 -0.118 0.000 1.006 48 P HA 0.041 nan 4.420 nan 0.000 0.274 48 P C -0.486 176.752 177.300 -0.104 0.000 1.256 48 P CA -0.223 62.746 63.100 -0.217 0.000 0.795 48 P CB 0.415 31.780 31.700 -0.559 0.000 1.038 49 V N 1.644 121.582 119.914 0.041 0.000 2.356 49 V HA 0.143 4.291 4.120 0.047 0.000 0.258 49 V C 1.505 177.694 176.094 0.160 0.000 1.065 49 V CA 0.673 63.047 62.300 0.124 0.000 0.935 49 V CB -0.467 31.493 31.823 0.228 0.000 1.061 49 V HN 0.831 nan 8.190 nan 0.000 0.484 50 T N -0.508 114.108 114.554 0.105 0.000 3.058 50 T HA 0.180 4.558 4.350 0.047 0.000 0.278 50 T C 0.533 175.321 174.700 0.147 0.000 0.974 50 T CA 0.398 62.549 62.100 0.084 0.000 0.893 50 T CB 0.386 69.254 68.868 0.000 0.000 1.138 50 T HN 0.667 nan 8.240 nan 0.000 0.529 51 T N -1.423 113.262 114.554 0.220 0.000 2.916 51 T HA 0.633 5.011 4.350 0.047 0.000 0.292 51 T C 1.113 176.005 174.700 0.320 0.000 1.064 51 T CA -0.498 61.747 62.100 0.242 0.000 1.011 51 T CB 1.741 70.682 68.868 0.122 0.000 1.152 51 T HN -0.171 nan 8.240 nan 0.000 0.510 52 V N 0.724 120.758 119.914 0.201 0.000 2.548 52 V HA -0.064 4.084 4.120 0.047 0.000 0.249 52 V C 2.755 178.831 176.094 -0.030 0.000 1.055 52 V CA 2.022 64.297 62.300 -0.041 0.000 1.065 52 V CB -0.906 30.875 31.823 -0.071 0.000 0.681 52 V HN 1.058 nan 8.190 nan 0.000 0.462 53 E N 0.659 120.876 120.200 0.028 0.000 2.051 53 E HA -0.237 4.141 4.350 0.047 0.000 0.192 53 E C 2.273 178.901 176.600 0.046 0.000 0.991 53 E CA 1.456 57.871 56.400 0.025 0.000 0.799 53 E CB -0.209 29.509 29.700 0.031 0.000 0.748 53 E HN 0.548 nan 8.360 nan 0.000 0.449 54 A N 1.114 123.978 122.820 0.074 0.000 1.933 54 A HA -0.119 4.229 4.320 0.047 0.000 0.218 54 A C 2.337 180.008 177.584 0.145 0.000 1.175 54 A CA 1.904 53.997 52.037 0.094 0.000 0.628 54 A CB -0.680 18.373 19.000 0.089 0.000 0.814 54 A HN 0.423 nan 8.150 nan 0.000 0.444 55 A N -0.668 122.237 122.820 0.142 0.000 1.854 55 A HA 0.058 4.406 4.320 0.047 0.000 0.214 55 A C 2.219 179.840 177.584 0.061 0.000 1.192 55 A CA 1.585 53.712 52.037 0.149 0.000 0.611 55 A CB -1.041 17.972 19.000 0.022 0.000 0.832 55 A HN 0.368 nan 8.150 nan 0.000 0.442 56 V N 0.143 120.041 119.914 -0.025 0.000 2.282 56 V HA -0.319 3.829 4.120 0.047 0.000 0.249 56 V C 3.080 179.185 176.094 0.019 0.000 1.057 56 V CA 2.208 64.487 62.300 -0.034 0.000 1.032 56 V CB -1.281 30.511 31.823 -0.051 0.000 0.645 56 V HN 0.630 nan 8.190 nan 0.000 0.447 57 A N -0.997 121.856 122.820 0.056 0.000 1.877 57 A HA -0.281 4.067 4.320 0.047 0.000 0.216 57 A C 2.205 179.875 177.584 0.143 0.000 1.186 57 A CA 2.195 54.280 52.037 0.080 0.000 0.620 57 A CB -0.834 18.213 19.000 0.079 0.000 0.822 57 A HN 0.621 nan 8.150 nan 0.000 0.443 58 Y N 0.653 120.971 120.300 0.030 0.000 2.181 58 Y HA -0.202 4.376 4.550 0.046 0.000 0.288 58 Y C 2.451 178.380 175.900 0.047 0.000 1.146 58 Y CA 1.869 59.997 58.100 0.047 0.000 1.164 58 Y CB -0.696 37.805 38.460 0.068 0.000 0.982 58 Y HN 0.374 nan 8.280 nan 0.000 0.515 59 R N -0.083 120.387 120.500 -0.050 0.000 2.096 59 R HA -0.286 4.082 4.340 0.047 0.000 0.240 59 R C 2.355 178.603 176.300 -0.086 0.000 1.139 59 R CA 2.101 58.116 56.100 -0.141 0.000 0.952 59 R CB -0.373 29.875 30.300 -0.087 0.000 0.854 59 R HN 0.347 nan 8.270 nan 0.000 0.436 60 Q N 0.650 120.436 119.800 -0.024 0.000 2.084 60 Q HA -0.120 4.248 4.340 0.047 0.000 0.202 60 Q C 1.937 177.942 176.000 0.009 0.000 0.978 60 Q CA 1.813 57.613 55.803 -0.005 0.000 0.844 60 Q CB -0.096 28.648 28.738 0.010 0.000 0.898 60 Q HN 0.338 nan 8.270 nan 0.000 0.426 61 R N -0.401 120.122 120.500 0.038 0.000 2.105 61 R HA -0.101 4.267 4.340 0.047 0.000 0.239 61 R C 2.357 178.674 176.300 0.029 0.000 1.135 61 R CA 1.558 57.697 56.100 0.065 0.000 0.967 61 R CB -0.470 29.926 30.300 0.160 0.000 0.861 61 R HN 0.359 nan 8.270 nan 0.000 0.442 62 I N 0.866 121.408 120.570 -0.046 0.000 2.179 62 I HA -0.300 3.898 4.170 0.047 0.000 0.242 62 I C 2.246 178.379 176.117 0.026 0.000 1.088 62 I CA 1.335 62.609 61.300 -0.042 0.000 1.357 62 I CB -0.296 37.630 38.000 -0.123 0.000 1.051 62 I HN 0.124 nan 8.210 nan 0.000 0.409 63 L N 0.183 121.418 121.223 0.020 0.000 2.079 63 L HA -0.248 4.120 4.340 0.047 0.000 0.210 63 L C 2.107 178.994 176.870 0.029 0.000 1.081 63 L CA 1.199 56.062 54.840 0.039 0.000 0.752 63 L CB -0.786 41.280 42.059 0.012 0.000 0.896 63 L HN 0.317 nan 8.230 nan 0.000 0.433 64 D N 0.348 120.759 120.400 0.020 0.000 2.178 64 D HA -0.144 4.524 4.640 0.047 0.000 0.201 64 D C 2.082 178.390 176.300 0.012 0.000 0.980 64 D CA 1.518 55.527 54.000 0.016 0.000 0.842 64 D CB 0.174 40.986 40.800 0.020 0.000 0.948 64 D HN 0.359 nan 8.370 nan 0.000 0.472 65 A N 0.491 123.322 122.820 0.018 0.000 2.169 65 A HA 0.075 4.423 4.320 0.047 0.000 0.212 65 A C 1.106 178.687 177.584 -0.005 0.000 1.153 65 A CA 0.009 52.051 52.037 0.009 0.000 0.756 65 A CB 0.233 19.245 19.000 0.021 0.000 0.813 65 A HN 0.012 nan 8.150 nan 0.000 0.471 66 V N 2.541 122.462 119.914 0.011 0.000 2.470 66 V HA 0.167 4.315 4.120 0.047 0.000 0.276 66 V C -2.109 173.949 176.094 -0.059 0.000 1.040 66 V CA -1.392 60.918 62.300 0.016 0.000 1.008 66 V CB 0.567 32.452 31.823 0.104 0.000 0.990 66 V HN 0.269 nan 8.190 nan 0.000 0.477 67 P HA 0.104 nan 4.420 nan 0.000 0.266 67 P C -0.138 176.989 177.300 -0.288 0.000 1.193 67 P CA 0.023 62.920 63.100 -0.337 0.000 0.770 67 P CB 0.405 31.672 31.700 -0.721 0.000 0.836 68 A N 2.363 125.069 122.820 -0.191 0.000 2.540 68 A HA 0.407 4.755 4.320 0.047 0.000 0.239 68 A C 1.587 179.107 177.584 -0.106 0.000 1.061 68 A CA 0.820 52.792 52.037 -0.108 0.000 0.758 68 A CB -1.234 17.723 19.000 -0.071 0.000 0.991 68 A HN 0.891 nan 8.150 nan 0.000 0.502 69 G N 1.223 110.014 108.800 -0.015 0.000 2.268 69 G HA2 -0.228 3.760 3.960 0.047 0.000 0.240 69 G HA3 -0.228 3.760 3.960 0.047 0.000 0.240 69 G C 0.230 175.228 174.900 0.164 0.000 1.010 69 G CA 0.494 45.626 45.100 0.053 0.000 0.618 69 G HN 1.088 nan 8.290 nan 0.000 0.516 70 H N 1.331 120.412 119.070 0.017 0.000 2.819 70 H HA 0.361 4.945 4.556 0.046 0.000 0.303 70 H C -0.620 174.744 175.328 0.060 0.000 1.058 70 H CA -0.141 55.928 56.048 0.035 0.000 1.471 70 H CB 1.096 30.876 29.762 0.029 0.000 1.480 70 H HN 0.154 nan 8.280 nan 0.000 0.517 71 D N 4.875 125.367 120.400 0.153 0.000 2.494 71 D HA 0.068 4.736 4.640 0.047 0.000 0.217 71 D C -1.147 175.231 176.300 0.130 0.000 1.153 71 D CA -0.274 53.784 54.000 0.096 0.000 0.954 71 D CB -0.498 40.322 40.800 0.033 0.000 1.034 71 D HN 0.226 nan 8.370 nan 0.000 0.518 72 F N 1.777 121.723 119.950 -0.006 0.000 2.532 72 F HA 0.570 5.126 4.527 0.048 0.000 0.321 72 F C -0.808 174.960 175.800 -0.053 0.000 1.089 72 F CA -0.640 57.341 58.000 -0.032 0.000 0.926 72 F CB 2.170 41.168 39.000 -0.003 0.000 1.168 72 F HN -0.046 nan 8.300 nan 0.000 0.459 73 T N 6.937 120.826 114.554 -1.109 0.000 2.963 73 T HA 0.324 4.702 4.350 0.047 0.000 0.328 73 T C -2.902 171.112 174.700 -1.143 0.000 1.048 73 T CA -1.215 60.379 62.100 -0.844 0.000 1.033 73 T CB 1.213 69.806 68.868 -0.457 0.000 1.010 73 T HN 0.305 nan 8.240 nan 0.000 0.469 74 P HA 0.246 nan 4.420 nan 0.000 0.276 74 P C -0.613 176.514 177.300 -0.289 0.000 1.264 74 P CA -0.411 62.402 63.100 -0.479 0.000 0.769 74 P CB 0.619 32.232 31.700 -0.145 0.000 0.840 75 L N 4.645 125.722 121.223 -0.244 0.000 2.283 75 L HA 0.290 4.658 4.340 0.047 0.000 0.287 75 L C 0.953 177.818 176.870 -0.009 0.000 1.073 75 L CA -0.541 54.226 54.840 -0.122 0.000 0.822 75 L CB 0.191 42.169 42.059 -0.136 0.000 1.186 75 L HN 0.196 nan 8.230 nan 0.000 0.436 76 M N 2.598 122.226 119.600 0.048 0.000 2.255 76 M HA 0.384 4.892 4.480 0.047 0.000 0.336 76 M C 0.441 176.919 176.300 0.297 0.000 1.135 76 M CA -0.182 55.210 55.300 0.154 0.000 1.145 76 M CB 1.040 33.721 32.600 0.135 0.000 1.473 76 M HN 0.603 nan 8.290 nan 0.000 0.462 77 T N -1.623 113.130 114.554 0.332 0.000 2.907 77 T HA 0.626 5.003 4.350 0.047 0.000 0.290 77 T C -0.779 174.062 174.700 0.235 0.000 1.066 77 T CA -0.862 61.408 62.100 0.283 0.000 1.012 77 T CB 1.989 70.938 68.868 0.135 0.000 1.184 77 T HN 0.766 nan 8.240 nan 0.000 0.522 78 C N 1.531 120.756 119.300 -0.125 0.000 2.417 78 C HA 0.617 5.105 4.460 0.047 0.000 0.324 78 C C -0.516 174.436 174.990 -0.065 0.000 1.240 78 C CA -0.918 57.903 59.018 -0.327 0.000 1.632 78 C CB -0.352 26.736 27.740 -1.087 0.000 2.241 78 C HN 0.933 nan 8.230 nan 0.000 0.499 79 Y N 5.817 126.096 120.300 -0.035 0.000 2.480 79 Y HA 0.425 5.002 4.550 0.045 0.000 0.341 79 Y C 0.212 176.110 175.900 -0.002 0.000 1.031 79 Y CA -0.162 57.971 58.100 0.054 0.000 1.295 79 Y CB 0.451 38.957 38.460 0.076 0.000 1.162 79 Y HN 0.584 nan 8.280 nan 0.000 0.523 80 L N 6.920 128.247 121.223 0.173 0.000 2.360 80 L HA 0.234 4.602 4.340 0.047 0.000 0.276 80 L C 0.427 177.448 176.870 0.252 0.000 1.121 80 L CA -0.011 54.908 54.840 0.132 0.000 0.845 80 L CB 0.373 42.452 42.059 0.033 0.000 1.143 80 L HN 0.699 nan 8.230 nan 0.000 0.452 81 T N -2.445 112.201 114.554 0.153 0.000 2.887 81 T HA 0.306 4.684 4.350 0.047 0.000 0.292 81 T C 0.364 175.107 174.700 0.072 0.000 1.087 81 T CA -0.817 61.356 62.100 0.122 0.000 1.009 81 T CB 1.852 70.759 68.868 0.065 0.000 1.203 81 T HN 0.402 nan 8.240 nan 0.000 0.518 82 D N 0.744 121.182 120.400 0.063 0.000 2.178 82 D HA -0.033 4.635 4.640 0.047 0.000 0.202 82 D C 2.226 178.545 176.300 0.032 0.000 0.974 82 D CA 1.789 55.816 54.000 0.045 0.000 0.841 82 D CB -0.174 40.653 40.800 0.044 0.000 0.953 82 D HN 0.656 nan 8.370 nan 0.000 0.478 83 S N -0.143 115.574 115.700 0.029 0.000 2.496 83 S HA 0.009 4.507 4.470 0.047 0.000 0.224 83 S C 0.881 175.492 174.600 0.019 0.000 0.996 83 S CA -0.430 57.783 58.200 0.021 0.000 0.927 83 S CB -0.274 62.935 63.200 0.015 0.000 0.774 83 S HN 0.153 nan 8.310 nan 0.000 0.524 84 L N 3.651 124.887 121.223 0.021 0.000 2.559 84 L HA 0.268 4.635 4.340 0.047 0.000 0.274 84 L C -0.242 176.639 176.870 0.019 0.000 1.205 84 L CA 0.228 55.079 54.840 0.019 0.000 0.907 84 L CB -0.027 42.041 42.059 0.015 0.000 1.153 84 L HN 0.079 nan 8.230 nan 0.000 0.490 85 D N 6.804 127.220 120.400 0.026 0.000 2.317 85 D HA 0.247 4.915 4.640 0.047 0.000 0.252 85 D C -1.796 174.522 176.300 0.030 0.000 1.174 85 D CA -2.033 51.984 54.000 0.029 0.000 0.866 85 D CB 1.555 42.377 40.800 0.036 0.000 1.127 85 D HN 0.374 nan 8.370 nan 0.000 0.467 86 P HA -0.167 nan 4.420 nan 0.000 0.216 86 P C 0.851 178.176 177.300 0.040 0.000 1.154 86 P CA 1.004 64.115 63.100 0.019 0.000 0.865 86 P CB 0.230 31.937 31.700 0.011 0.000 0.789 87 N N -0.613 118.115 118.700 0.046 0.000 2.205 87 N HA -0.179 4.589 4.740 0.047 0.000 0.186 87 N C 1.717 177.280 175.510 0.088 0.000 1.015 87 N CA 1.145 54.231 53.050 0.060 0.000 0.862 87 N CB -0.695 37.821 38.487 0.048 0.000 0.986 87 N HN 0.221 nan 8.380 nan 0.000 0.429 88 E N 0.634 120.889 120.200 0.092 0.000 2.047 88 E HA -0.071 4.307 4.350 0.047 0.000 0.191 88 E C 1.852 178.584 176.600 0.221 0.000 0.987 88 E CA 0.597 57.080 56.400 0.139 0.000 0.799 88 E CB -0.367 29.406 29.700 0.122 0.000 0.752 88 E HN 0.207 nan 8.360 nan 0.000 0.449 89 L N 0.927 122.244 121.223 0.155 0.000 2.056 89 L HA -0.065 4.302 4.340 0.047 0.000 0.207 89 L C 2.294 179.312 176.870 0.247 0.000 1.078 89 L CA 2.058 56.993 54.840 0.159 0.000 0.749 89 L CB -0.515 41.533 42.059 -0.019 0.000 0.901 89 L HN 0.259 nan 8.230 nan 0.000 0.433 90 E N -0.607 119.692 120.200 0.165 0.000 2.085 90 E HA -0.310 4.067 4.350 0.047 0.000 0.194 90 E C 2.400 179.133 176.600 0.223 0.000 0.994 90 E CA 1.286 57.795 56.400 0.183 0.000 0.801 90 E CB -0.093 29.674 29.700 0.111 0.000 0.743 90 E HN 0.436 nan 8.360 nan 0.000 0.453 91 R N -0.412 120.197 120.500 0.181 0.000 2.066 91 R HA -0.087 4.280 4.340 0.047 0.000 0.232 91 R C 2.418 178.803 176.300 0.142 0.000 1.131 91 R CA 1.589 57.771 56.100 0.136 0.000 0.955 91 R CB -0.556 29.805 30.300 0.103 0.000 0.851 91 R HN 0.250 nan 8.270 nan 0.000 0.432 92 G N -0.059 108.876 108.800 0.225 0.000 2.422 92 G HA2 -0.297 3.691 3.960 0.047 0.000 0.218 92 G HA3 -0.297 3.691 3.960 0.047 0.000 0.218 92 G C 1.226 176.240 174.900 0.190 0.000 1.146 92 G CA 0.538 45.700 45.100 0.103 0.000 0.769 92 G HN 0.383 nan 8.290 nan 0.000 0.547 93 F N 2.188 122.270 119.950 0.220 0.000 2.113 93 F HA -0.022 4.533 4.527 0.046 0.000 0.297 93 F C 2.382 178.224 175.800 0.069 0.000 1.103 93 F CA 1.437 59.531 58.000 0.156 0.000 1.248 93 F CB -0.197 38.890 39.000 0.145 0.000 0.999 93 F HN 0.041 nan 8.300 nan 0.000 0.475 94 N N 0.765 119.498 118.700 0.055 0.000 2.120 94 N HA -0.176 4.592 4.740 0.047 0.000 0.188 94 N C 1.539 176.979 175.510 -0.116 0.000 1.024 94 N CA 1.725 54.733 53.050 -0.069 0.000 0.852 94 N CB -0.513 37.994 38.487 0.034 0.000 1.003 94 N HN 0.505 nan 8.380 nan 0.000 0.424 95 E N -0.500 119.656 120.200 -0.073 0.000 2.502 95 E HA 0.137 4.515 4.350 0.047 0.000 0.194 95 E C 0.644 177.170 176.600 -0.124 0.000 1.062 95 E CA 0.210 56.557 56.400 -0.088 0.000 0.867 95 E CB 0.051 29.708 29.700 -0.071 0.000 0.888 95 E HN 0.390 nan 8.360 nan 0.000 0.510 96 G N 0.848 109.553 108.800 -0.158 0.000 2.147 96 G HA2 -0.287 3.701 3.960 0.047 0.000 0.244 96 G HA3 -0.287 3.701 3.960 0.047 0.000 0.244 96 G C 0.879 175.702 174.900 -0.128 0.000 1.005 96 G CA 0.405 45.407 45.100 -0.163 0.000 0.713 96 G HN 0.227 nan 8.290 nan 0.000 0.515 97 V N -0.748 119.067 119.914 -0.166 0.000 2.331 97 V HA 0.253 4.401 4.120 0.047 0.000 0.242 97 V C 1.509 177.481 176.094 -0.203 0.000 1.034 97 V CA 1.391 63.529 62.300 -0.270 0.000 1.027 97 V CB -0.379 31.143 31.823 -0.501 0.000 0.667 97 V HN 0.340 nan 8.190 nan 0.000 0.457 98 F N 0.324 120.339 119.950 0.109 0.000 2.410 98 F HA 0.291 4.846 4.527 0.046 0.000 0.348 98 F C 1.445 177.391 175.800 0.243 0.000 1.106 98 F CA -0.298 57.803 58.000 0.169 0.000 1.163 98 F CB 1.376 40.494 39.000 0.198 0.000 1.129 98 F HN -0.131 nan 8.300 nan 0.000 0.516 99 T N 1.537 116.343 114.554 0.421 0.000 3.004 99 T HA 0.330 4.708 4.350 0.047 0.000 0.243 99 T C 0.450 175.407 174.700 0.428 0.000 1.020 99 T CA 0.576 62.916 62.100 0.400 0.000 1.145 99 T CB 0.248 69.296 68.868 0.300 0.000 0.876 99 T HN 0.617 nan 8.240 nan 0.000 0.449 100 A N 0.127 123.141 122.820 0.324 0.000 2.569 100 A HA 0.907 5.255 4.320 0.047 0.000 0.290 100 A C -1.043 176.578 177.584 0.061 0.000 1.136 100 A CA -0.535 51.611 52.037 0.182 0.000 0.710 100 A CB 1.046 20.185 19.000 0.232 0.000 1.303 100 A HN 0.410 nan 8.150 nan 0.000 0.413 104 Y N 4.600 124.796 120.300 -0.174 0.000 2.354 104 Y HA 0.639 5.217 4.550 0.047 0.000 0.322 104 Y C -1.705 174.190 175.900 -0.008 0.000 1.253 104 Y CA -1.694 56.334 58.100 -0.120 0.000 1.272 104 Y CB 0.613 38.962 38.460 -0.185 0.000 1.255 104 Y HN 0.485 nan 8.280 nan 0.000 0.500 105 P HA -0.060 nan 4.420 nan 0.000 0.264 105 P C -0.961 176.438 177.300 0.164 0.000 1.173 105 P CA 0.254 63.443 63.100 0.148 0.000 0.761 105 P CB 0.356 32.116 31.700 0.100 0.000 0.794 106 A N 2.887 125.809 122.820 0.170 0.000 2.332 106 A HA 0.499 4.847 4.320 0.047 0.000 0.258 106 A C 0.265 177.937 177.584 0.148 0.000 1.087 106 A CA 0.133 52.261 52.037 0.153 0.000 0.802 106 A CB -0.045 19.041 19.000 0.145 0.000 1.042 106 A HN 0.623 nan 8.150 nan 0.000 0.489 107 N N -0.700 118.080 118.700 0.133 0.000 2.777 107 N HA 0.334 5.102 4.740 0.047 0.000 0.260 107 N C 0.153 175.717 175.510 0.090 0.000 1.113 107 N CA 0.200 53.324 53.050 0.123 0.000 0.996 107 N CB 1.213 39.764 38.487 0.105 0.000 1.584 107 N HN 0.637 nan 8.380 nan 0.000 0.573 108 A N 2.022 124.887 122.820 0.075 0.000 2.024 108 A HA -0.144 4.204 4.320 0.047 0.000 0.220 108 A C 1.861 179.467 177.584 0.037 0.000 1.164 108 A CA 2.383 54.448 52.037 0.047 0.000 0.643 108 A CB -0.562 18.453 19.000 0.026 0.000 0.806 108 A HN 0.825 nan 8.150 nan 0.000 0.451 109 S N -1.026 114.696 115.700 0.036 0.000 2.436 109 S HA -0.015 4.483 4.470 0.047 0.000 0.228 109 S C 0.966 175.580 174.600 0.024 0.000 1.014 109 S CA 0.779 58.993 58.200 0.024 0.000 0.950 109 S CB -1.071 62.140 63.200 0.018 0.000 0.784 109 S HN 0.380 nan 8.310 nan 0.000 0.504 110 T N 4.587 119.164 114.554 0.038 0.000 2.819 110 T HA -0.028 4.350 4.350 0.047 0.000 0.282 110 T C 0.147 174.872 174.700 0.041 0.000 1.013 110 T CA 0.107 62.232 62.100 0.042 0.000 1.159 110 T CB -0.261 68.651 68.868 0.074 0.000 1.007 110 T HN 0.417 nan 8.240 nan 0.000 0.514 111 N N 2.035 120.752 118.700 0.028 0.000 2.454 111 N HA -0.053 4.715 4.740 0.047 0.000 0.260 111 N C 1.536 177.093 175.510 0.077 0.000 1.218 111 N CA 0.241 53.316 53.050 0.042 0.000 0.904 111 N CB 0.820 39.319 38.487 0.021 0.000 1.065 111 N HN 0.708 nan 8.380 nan 0.000 0.462 112 S N 1.721 117.458 115.700 0.061 0.000 2.440 112 S HA -0.174 4.324 4.470 0.047 0.000 0.238 112 S C 1.772 176.398 174.600 0.045 0.000 1.010 112 S CA 1.477 59.709 58.200 0.053 0.000 0.972 112 S CB -0.342 62.881 63.200 0.039 0.000 0.774 112 S HN 0.648 nan 8.310 nan 0.000 0.501 113 S N 0.049 115.785 115.700 0.060 0.000 2.489 113 S HA 0.060 4.558 4.470 0.047 0.000 0.228 113 S C 1.148 175.649 174.600 -0.165 0.000 0.995 113 S CA 0.602 58.795 58.200 -0.011 0.000 0.934 113 S CB -0.556 62.662 63.200 0.030 0.000 0.771 113 S HN 0.748 nan 8.310 nan 0.000 0.522 114 H N 0.341 119.348 119.070 -0.105 0.000 2.893 114 H HA 0.563 5.147 4.556 0.046 0.000 0.270 114 H C 0.928 176.129 175.328 -0.212 0.000 1.095 114 H CA 0.278 56.196 56.048 -0.215 0.000 1.186 114 H CB 1.210 30.870 29.762 -0.171 0.000 1.562 114 H HN 0.551 nan 8.280 nan 0.000 0.536 115 G N -0.740 108.100 108.800 0.067 0.000 2.335 115 G HA2 0.319 4.307 3.960 0.047 0.000 0.291 115 G HA3 0.319 4.307 3.960 0.047 0.000 0.291 115 G C -1.755 173.255 174.900 0.183 0.000 1.261 115 G CA -0.539 44.696 45.100 0.226 0.000 0.871 115 G HN -0.010 nan 8.290 nan 0.000 0.491 116 V N 0.895 120.927 119.914 0.197 0.000 2.483 116 V HA 0.521 4.669 4.120 0.047 0.000 0.295 116 V C 1.521 177.685 176.094 0.116 0.000 1.035 116 V CA 0.406 62.791 62.300 0.140 0.000 0.896 116 V CB 1.229 33.135 31.823 0.139 0.000 0.986 116 V HN 1.225 nan 8.190 nan 0.000 0.447 117 T N -0.384 114.223 114.554 0.088 0.000 2.939 117 T HA 0.134 4.512 4.350 0.047 0.000 0.254 117 T C 0.683 175.431 174.700 0.080 0.000 1.041 117 T CA 0.707 62.853 62.100 0.077 0.000 1.142 117 T CB 0.156 69.058 68.868 0.056 0.000 0.874 117 T HN 0.937 nan 8.240 nan 0.000 0.452 118 S N -0.856 114.886 115.700 0.069 0.000 2.567 118 S HA 0.500 4.997 4.470 0.047 0.000 0.270 118 S C 0.497 175.124 174.600 0.046 0.000 1.152 118 S CA -0.446 57.791 58.200 0.062 0.000 0.835 118 S CB 1.541 64.768 63.200 0.045 0.000 1.115 118 S HN -0.069 nan 8.310 nan 0.000 0.459 119 V N 0.998 120.931 119.914 0.030 0.000 2.515 119 V HA -0.078 4.070 4.120 0.047 0.000 0.250 119 V C 2.274 178.368 176.094 0.000 0.000 1.058 119 V CA 2.303 64.609 62.300 0.010 0.000 1.064 119 V CB -0.920 30.888 31.823 -0.023 0.000 0.675 119 V HN 1.028 nan 8.190 nan 0.000 0.461 120 D N 0.231 120.631 120.400 -0.001 0.000 2.264 120 D HA -0.068 4.600 4.640 0.047 0.000 0.208 120 D C 2.043 178.346 176.300 0.004 0.000 0.966 120 D CA 1.173 55.171 54.000 -0.003 0.000 0.864 120 D CB 0.068 40.866 40.800 -0.004 0.000 0.933 120 D HN 0.393 nan 8.370 nan 0.000 0.499 121 A N 0.395 123.223 122.820 0.013 0.000 1.898 121 A HA 0.008 4.356 4.320 0.047 0.000 0.214 121 A C 2.028 179.621 177.584 0.015 0.000 1.183 121 A CA 1.035 53.083 52.037 0.017 0.000 0.622 121 A CB -0.626 18.390 19.000 0.027 0.000 0.824 121 A HN 0.445 nan 8.150 nan 0.000 0.444 122 I N -4.333 116.248 120.570 0.017 0.000 3.858 122 I HA 0.164 4.362 4.170 0.047 0.000 0.325 122 I C 1.419 177.536 176.117 0.000 0.000 1.403 122 I CA -0.105 61.203 61.300 0.013 0.000 1.169 122 I CB 0.055 38.068 38.000 0.021 0.000 1.077 122 I HN 0.004 nan 8.210 nan 0.000 0.403 123 M N 1.502 121.100 119.600 -0.003 0.000 2.106 123 M HA -0.068 4.440 4.480 0.047 0.000 0.259 123 M C -0.218 176.074 176.300 -0.012 0.000 1.068 123 M CA 2.200 57.494 55.300 -0.010 0.000 1.100 123 M CB -2.011 30.583 32.600 -0.010 0.000 1.351 123 M HN 0.235 nan 8.290 nan 0.000 0.404 124 P HA -0.143 nan 4.420 nan 0.000 0.214 124 P C 1.919 179.211 177.300 -0.014 0.000 1.163 124 P CA 1.206 64.302 63.100 -0.008 0.000 0.889 124 P CB -0.196 31.503 31.700 -0.001 0.000 0.790 125 V N -0.744 119.162 119.914 -0.014 0.000 2.427 125 V HA -0.186 3.962 4.120 0.047 0.000 0.248 125 V C 2.182 178.251 176.094 -0.042 0.000 1.051 125 V CA 1.544 63.829 62.300 -0.025 0.000 1.048 125 V CB -1.090 30.720 31.823 -0.023 0.000 0.666 125 V HN -0.013 nan 8.190 nan 0.000 0.456 126 L N -0.346 120.855 121.223 -0.037 0.000 2.083 126 L HA -0.178 4.190 4.340 0.047 0.000 0.209 126 L C 2.570 179.411 176.870 -0.049 0.000 1.083 126 L CA 2.029 56.840 54.840 -0.047 0.000 0.752 126 L CB -0.588 41.450 42.059 -0.036 0.000 0.899 126 L HN 0.397 nan 8.230 nan 0.000 0.433 127 E N -0.365 119.812 120.200 -0.037 0.000 2.150 127 E HA -0.246 4.132 4.350 0.047 0.000 0.193 127 E C 2.192 178.768 176.600 -0.040 0.000 0.985 127 E CA 0.745 57.124 56.400 -0.034 0.000 0.814 127 E CB 0.038 29.724 29.700 -0.023 0.000 0.752 127 E HN 0.207 nan 8.360 nan 0.000 0.466 128 R N 0.924 121.399 120.500 -0.041 0.000 2.066 128 R HA -0.044 4.324 4.340 0.047 0.000 0.232 128 R C 2.082 178.334 176.300 -0.081 0.000 1.131 128 R CA 1.455 57.529 56.100 -0.044 0.000 0.955 128 R CB -0.257 30.025 30.300 -0.030 0.000 0.851 128 R HN 0.118 nan 8.270 nan 0.000 0.432 129 M N 0.128 119.663 119.600 -0.109 0.000 2.144 129 M HA -0.209 4.299 4.480 0.047 0.000 0.260 129 M C 2.209 178.412 176.300 -0.162 0.000 1.067 129 M CA 2.062 57.257 55.300 -0.175 0.000 1.095 129 M CB -0.382 32.123 32.600 -0.159 0.000 1.365 129 M HN 0.332 nan 8.290 nan 0.000 0.406 130 E N 0.602 120.739 120.200 -0.105 0.000 2.031 130 E HA -0.206 4.172 4.350 0.047 0.000 0.193 130 E C 2.019 178.574 176.600 -0.074 0.000 0.994 130 E CA 1.202 57.551 56.400 -0.084 0.000 0.800 130 E CB 0.098 29.764 29.700 -0.058 0.000 0.752 130 E HN 0.350 nan 8.360 nan 0.000 0.447 131 K N 0.541 120.906 120.400 -0.058 0.000 2.020 131 K HA -0.181 4.167 4.320 0.047 0.000 0.212 131 K C 2.287 178.870 176.600 -0.029 0.000 1.050 131 K CA 1.870 58.136 56.287 -0.035 0.000 0.929 131 K CB -0.377 32.110 32.500 -0.021 0.000 0.714 131 K HN 0.403 nan 8.250 nan 0.000 0.443 132 I N -2.741 117.800 120.570 -0.048 0.000 3.564 132 I HA 0.163 4.361 4.170 0.047 0.000 0.294 132 I C 0.654 176.749 176.117 -0.037 0.000 1.289 132 I CA 0.630 61.927 61.300 -0.004 0.000 1.325 132 I CB -0.230 37.783 38.000 0.022 0.000 1.039 132 I HN 0.226 nan 8.210 nan 0.000 0.474 133 G N 2.560 111.293 108.800 -0.112 0.000 2.246 133 G HA2 -0.311 3.677 3.960 0.047 0.000 0.273 133 G HA3 -0.311 3.677 3.960 0.047 0.000 0.273 133 G C -0.012 174.760 174.900 -0.214 0.000 1.055 133 G CA 0.451 45.483 45.100 -0.114 0.000 0.851 133 G HN 0.588 nan 8.290 nan 0.000 0.500 134 M N 1.442 120.789 119.600 -0.421 0.000 2.188 134 M HA 0.458 4.966 4.480 0.047 0.000 0.357 134 M C -1.929 174.197 176.300 -0.290 0.000 1.204 134 M CA -2.286 52.657 55.300 -0.595 0.000 1.095 134 M CB 1.384 33.419 32.600 -0.943 0.000 1.604 134 M HN 0.039 nan 8.290 nan 0.000 0.464 135 P HA 0.114 nan 4.420 nan 0.000 0.271 135 P C -1.305 175.944 177.300 -0.085 0.000 1.216 135 P CA -0.405 62.611 63.100 -0.139 0.000 0.771 135 P CB 0.708 32.291 31.700 -0.195 0.000 0.864 136 L N 4.568 125.756 121.223 -0.057 0.000 2.282 136 L HA 0.362 4.730 4.340 0.047 0.000 0.288 136 L C -0.708 176.145 176.870 -0.027 0.000 1.033 136 L CA -0.440 54.369 54.840 -0.051 0.000 0.807 136 L CB 0.406 42.434 42.059 -0.051 0.000 1.209 136 L HN 0.213 nan 8.230 nan 0.000 0.423 137 L N 5.860 127.054 121.223 -0.049 0.000 2.309 137 L HA 0.680 5.048 4.340 0.047 0.000 0.282 137 L C -0.787 176.001 176.870 -0.136 0.000 1.036 137 L CA -0.966 53.835 54.840 -0.064 0.000 0.806 137 L CB 1.732 43.753 42.059 -0.065 0.000 1.220 137 L HN 0.310 nan 8.230 nan 0.000 0.429 138 V N 1.100 120.930 119.914 -0.139 0.000 2.525 138 V HA 0.184 4.332 4.120 0.047 0.000 0.299 138 V C -0.673 175.290 176.094 -0.218 0.000 1.034 138 V CA -0.610 61.579 62.300 -0.185 0.000 0.863 138 V CB 1.708 33.423 31.823 -0.179 0.000 0.999 138 V HN 0.690 nan 8.190 nan 0.000 0.423 139 H N 3.464 122.332 119.070 -0.337 0.000 2.911 139 H HA 0.495 5.078 4.556 0.046 0.000 0.273 139 H C 0.773 175.797 175.328 -0.507 0.000 1.157 139 H CA 0.069 55.995 56.048 -0.203 0.000 1.402 139 H CB 0.859 30.559 29.762 -0.102 0.000 1.463 139 H HN 0.795 nan 8.280 nan 0.000 0.475 140 G N 5.255 113.660 108.800 -0.657 0.000 2.915 140 G HA2 0.180 4.168 3.960 0.047 0.000 0.298 140 G HA3 0.180 4.168 3.960 0.047 0.000 0.298 140 G C -0.643 173.764 174.900 -0.822 0.000 0.837 140 G CA -0.421 43.771 45.100 -1.512 0.000 1.752 140 G HN 0.715 nan 8.290 nan 0.000 0.526 141 E N 0.899 120.727 120.200 -0.619 0.000 2.304 141 E HA 0.249 4.626 4.350 0.047 0.000 0.277 141 E C -1.127 175.539 176.600 0.110 0.000 0.898 141 E CA -0.731 55.632 56.400 -0.063 0.000 0.764 141 E CB 2.890 32.636 29.700 0.075 0.000 1.216 141 E HN 0.132 nan 8.360 nan 0.000 0.419 142 V N 2.014 122.001 119.914 0.121 0.000 2.432 142 V HA 0.184 4.332 4.120 0.047 0.000 0.275 142 V C 0.960 176.986 176.094 -0.114 0.000 1.043 142 V CA -0.214 62.065 62.300 -0.035 0.000 0.925 142 V CB 1.080 32.794 31.823 -0.182 0.000 0.985 142 V HN 0.872 nan 8.190 nan 0.000 0.466 143 T N 0.064 114.549 114.554 -0.115 0.000 3.269 143 T HA 0.302 4.680 4.350 0.047 0.000 0.269 143 T C 0.230 174.972 174.700 0.070 0.000 0.993 143 T CA -0.340 61.756 62.100 -0.007 0.000 0.909 143 T CB -0.857 68.037 68.868 0.044 0.000 1.115 143 T HN 0.716 nan 8.240 nan 0.000 0.543 144 H N 0.507 119.610 119.070 0.054 0.000 2.764 144 H HA 0.487 5.071 4.556 0.046 0.000 0.341 144 H C 1.667 177.016 175.328 0.035 0.000 1.072 144 H CA -0.488 55.584 56.048 0.041 0.000 1.444 144 H CB 1.135 30.919 29.762 0.037 0.000 1.458 144 H HN 0.331 nan 8.280 nan 0.000 0.572 145 A N 3.293 126.205 122.820 0.153 0.000 1.908 145 A HA -0.266 4.082 4.320 0.047 0.000 0.218 145 A C 1.970 179.603 177.584 0.081 0.000 1.181 145 A CA 1.846 53.936 52.037 0.088 0.000 0.627 145 A CB -0.376 18.660 19.000 0.061 0.000 0.818 145 A HN 0.947 nan 8.150 nan 0.000 0.445 146 D N 0.329 120.785 120.400 0.092 0.000 2.182 146 D HA -0.104 4.564 4.640 0.047 0.000 0.201 146 D C 0.800 177.148 176.300 0.080 0.000 0.986 146 D CA 0.588 54.634 54.000 0.077 0.000 0.847 146 D CB -0.705 40.138 40.800 0.070 0.000 0.942 146 D HN 0.501 nan 8.370 nan 0.000 0.467 147 I N 1.932 122.560 120.570 0.095 0.000 2.556 147 I HA -0.037 4.161 4.170 0.047 0.000 0.284 147 I C 0.955 177.109 176.117 0.061 0.000 1.114 147 I CA -0.355 60.989 61.300 0.074 0.000 1.418 147 I CB 0.593 38.627 38.000 0.057 0.000 1.394 147 I HN -0.054 nan 8.210 nan 0.000 0.552 148 D N 5.724 126.166 120.400 0.070 0.000 2.414 148 D HA -0.018 4.650 4.640 0.047 0.000 0.242 148 D C 1.108 177.442 176.300 0.057 0.000 1.129 148 D CA 0.020 54.071 54.000 0.086 0.000 0.885 148 D CB 1.171 42.049 40.800 0.130 0.000 1.198 148 D HN 0.586 nan 8.370 nan 0.000 0.437 149 I N 3.007 123.579 120.570 0.003 0.000 2.264 149 I HA -0.285 3.913 4.170 0.047 0.000 0.248 149 I C 1.417 177.412 176.117 -0.203 0.000 1.111 149 I CA 1.170 62.383 61.300 -0.144 0.000 1.382 149 I CB -0.019 37.811 38.000 -0.283 0.000 1.060 149 I HN 0.378 nan 8.210 nan 0.000 0.418 150 F N 0.575 120.537 119.950 0.020 0.000 2.748 150 F HA -0.086 4.468 4.527 0.045 0.000 0.299 150 F C 1.492 177.279 175.800 -0.022 0.000 1.154 150 F CA 0.441 58.440 58.000 -0.001 0.000 1.446 150 F CB -0.203 38.809 39.000 0.020 0.000 1.112 150 F HN 0.138 nan 8.300 nan 0.000 0.584 151 D N -0.844 119.633 120.400 0.128 0.000 2.379 151 D HA 0.071 4.739 4.640 0.047 0.000 0.208 151 D C 1.988 178.311 176.300 0.038 0.000 1.065 151 D CA 0.217 54.263 54.000 0.077 0.000 0.848 151 D CB -0.086 40.763 40.800 0.081 0.000 0.949 151 D HN 0.201 nan 8.370 nan 0.000 0.509 152 R N 0.579 121.088 120.500 0.015 0.000 2.115 152 R HA -0.043 4.324 4.340 0.047 0.000 0.226 152 R C 1.954 178.278 176.300 0.041 0.000 1.100 152 R CA 0.811 56.919 56.100 0.014 0.000 0.980 152 R CB 0.084 30.380 30.300 -0.008 0.000 0.875 152 R HN 0.245 nan 8.270 nan 0.000 0.445 153 E N 0.901 121.105 120.200 0.007 0.000 2.072 153 E HA -0.138 4.240 4.350 0.047 0.000 0.190 153 E C 1.955 178.617 176.600 0.104 0.000 0.982 153 E CA 0.992 57.414 56.400 0.037 0.000 0.803 153 E CB 0.003 29.665 29.700 -0.064 0.000 0.755 153 E HN 0.320 nan 8.360 nan 0.000 0.453 154 A N 1.074 123.916 122.820 0.037 0.000 1.902 154 A HA -0.176 4.172 4.320 0.047 0.000 0.217 154 A C 2.155 179.767 177.584 0.046 0.000 1.181 154 A CA 1.409 53.468 52.037 0.036 0.000 0.623 154 A CB -0.420 18.591 19.000 0.019 0.000 0.818 154 A HN 0.081 nan 8.150 nan 0.000 0.443 155 R N -1.333 119.199 120.500 0.053 0.000 2.092 155 R HA -0.022 4.346 4.340 0.047 0.000 0.231 155 R C 1.735 178.050 176.300 0.026 0.000 1.119 155 R CA 1.124 57.243 56.100 0.032 0.000 0.970 155 R CB -1.338 28.978 30.300 0.026 0.000 0.864 155 R HN 0.618 nan 8.270 nan 0.000 0.440 156 F N 0.597 120.504 119.950 -0.073 0.000 2.202 156 F HA -0.138 4.418 4.527 0.048 0.000 0.301 156 F C 1.787 177.490 175.800 -0.161 0.000 1.082 156 F CA 1.253 59.191 58.000 -0.104 0.000 1.313 156 F CB -0.080 38.870 39.000 -0.084 0.000 1.024 156 F HN -0.069 nan 8.300 nan 0.000 0.495 157 I N 0.097 120.639 120.570 -0.047 0.000 2.252 157 I HA -0.256 3.942 4.170 0.047 0.000 0.245 157 I C 2.162 178.097 176.117 -0.303 0.000 1.102 157 I CA 1.602 62.740 61.300 -0.269 0.000 1.385 157 I CB -0.504 37.346 38.000 -0.249 0.000 1.064 157 I HN 0.156 nan 8.210 nan 0.000 0.414 158 E N 0.633 120.726 120.200 -0.178 0.000 2.028 158 E HA -0.161 4.217 4.350 0.047 0.000 0.191 158 E C 2.077 178.586 176.600 -0.152 0.000 0.988 158 E CA 1.775 58.099 56.400 -0.127 0.000 0.799 158 E CB -0.149 29.512 29.700 -0.064 0.000 0.755 158 E HN 0.474 nan 8.360 nan 0.000 0.447 159 S N -0.672 114.921 115.700 -0.179 0.000 2.556 159 S HA 0.136 4.634 4.470 0.047 0.000 0.216 159 S C 1.466 175.916 174.600 -0.251 0.000 0.970 159 S CA -0.111 57.994 58.200 -0.159 0.000 0.912 159 S CB 0.835 63.980 63.200 -0.091 0.000 0.790 159 S HN 0.049 nan 8.310 nan 0.000 0.504 160 V N -0.091 119.553 119.914 -0.449 0.000 3.415 160 V HA 0.243 4.390 4.120 0.047 0.000 0.204 160 V C 1.897 177.647 176.094 -0.573 0.000 1.365 160 V CA 0.586 62.534 62.300 -0.587 0.000 1.310 160 V CB -0.308 30.893 31.823 -1.037 0.000 1.231 160 V HN 0.371 nan 8.190 nan 0.000 0.538 161 M N 1.462 120.607 119.600 -0.757 0.000 2.066 161 M HA -0.125 4.383 4.480 0.047 0.000 0.259 161 M C 2.017 178.193 176.300 -0.206 0.000 1.074 161 M CA 2.626 57.644 55.300 -0.471 0.000 1.114 161 M CB -0.546 31.759 32.600 -0.492 0.000 1.306 161 M HN 0.381 nan 8.290 nan 0.000 0.411 162 E N -0.359 119.735 120.200 -0.177 0.000 2.038 162 E HA -0.136 4.242 4.350 0.047 0.000 0.195 162 E C -0.747 175.839 176.600 -0.023 0.000 1.000 162 E CA 2.163 58.567 56.400 0.007 0.000 0.803 162 E CB -1.593 28.124 29.700 0.028 0.000 0.750 162 E HN 0.358 nan 8.360 nan 0.000 0.448 163 P HA -0.149 nan 4.420 nan 0.000 0.216 163 P C 1.510 178.773 177.300 -0.061 0.000 1.153 163 P CA 1.091 64.152 63.100 -0.065 0.000 0.858 163 P CB -0.134 31.513 31.700 -0.089 0.000 0.789 164 L N 0.045 121.214 121.223 -0.091 0.000 1.994 164 L HA -0.131 4.237 4.340 0.047 0.000 0.208 164 L C 2.228 179.077 176.870 -0.035 0.000 1.071 164 L CA 1.940 56.738 54.840 -0.071 0.000 0.745 164 L CB -1.052 40.947 42.059 -0.099 0.000 0.892 164 L HN -0.201 nan 8.230 nan 0.000 0.431 165 R N -1.023 119.469 120.500 -0.014 0.000 2.189 165 R HA -0.099 4.268 4.340 0.047 0.000 0.223 165 R C 2.171 178.478 176.300 0.011 0.000 1.092 165 R CA 1.036 57.146 56.100 0.016 0.000 0.989 165 R CB -0.230 30.110 30.300 0.066 0.000 0.876 165 R HN 0.576 nan 8.270 nan 0.000 0.457 166 Q N 0.219 120.023 119.800 0.007 0.000 2.062 166 Q HA -0.124 4.244 4.340 0.047 0.000 0.196 166 Q C 2.077 178.073 176.000 -0.008 0.000 0.967 166 Q CA 1.063 56.867 55.803 0.002 0.000 0.832 166 Q CB -0.152 28.588 28.738 0.003 0.000 0.899 166 Q HN 0.140 nan 8.270 nan 0.000 0.442 167 R N 0.929 121.420 120.500 -0.015 0.000 2.080 167 R HA -0.072 4.296 4.340 0.047 0.000 0.236 167 R C 0.628 176.918 176.300 -0.018 0.000 1.137 167 R CA 1.163 57.252 56.100 -0.018 0.000 0.943 167 R CB -0.243 30.042 30.300 -0.025 0.000 0.846 167 R HN 0.109 nan 8.270 nan 0.000 0.431 168 L N 1.800 123.012 121.223 -0.019 0.000 2.504 168 L HA 0.265 4.633 4.340 0.047 0.000 0.249 168 L C 0.952 177.813 176.870 -0.016 0.000 1.120 168 L CA -0.254 54.574 54.840 -0.021 0.000 0.997 168 L CB 1.342 43.385 42.059 -0.027 0.000 1.349 168 L HN 0.383 nan 8.230 nan 0.000 0.439 169 T N -2.276 112.270 114.554 -0.014 0.000 2.803 169 T HA -0.187 4.191 4.350 0.047 0.000 0.269 169 T C 1.562 176.254 174.700 -0.014 0.000 1.052 169 T CA 1.203 63.297 62.100 -0.010 0.000 1.136 169 T CB 0.095 68.957 68.868 -0.010 0.000 0.864 169 T HN 0.504 nan 8.240 nan 0.000 0.467 170 A N 0.170 122.976 122.820 -0.023 0.000 2.275 170 A HA 0.543 4.891 4.320 0.047 0.000 0.212 170 A C 0.789 178.347 177.584 -0.044 0.000 1.201 170 A CA -0.449 51.569 52.037 -0.033 0.000 0.843 170 A CB -0.366 18.613 19.000 -0.035 0.000 0.873 170 A HN 0.489 nan 8.150 nan 0.000 0.492 171 L N 0.912 122.113 121.223 -0.037 0.000 2.367 171 L HA 0.211 4.579 4.340 0.047 0.000 0.275 171 L C 0.011 176.863 176.870 -0.030 0.000 1.129 171 L CA 0.172 54.985 54.840 -0.045 0.000 0.839 171 L CB 0.436 42.472 42.059 -0.037 0.000 1.133 171 L HN 0.123 nan 8.230 nan 0.000 0.453 172 K N 4.811 125.175 120.400 -0.060 0.000 2.310 172 K HA 0.389 4.737 4.320 0.047 0.000 0.290 172 K C -1.150 175.494 176.600 0.072 0.000 1.077 172 K CA -0.414 55.854 56.287 -0.032 0.000 0.922 172 K CB 0.964 33.330 32.500 -0.224 0.000 1.057 172 K HN 0.403 nan 8.250 nan 0.000 0.479 173 V N 4.041 124.068 119.914 0.188 0.000 2.409 173 V HA 0.187 4.335 4.120 0.047 0.000 0.291 173 V C -0.208 175.965 176.094 0.131 0.000 1.020 173 V CA -1.017 61.359 62.300 0.126 0.000 0.848 173 V CB 1.844 33.710 31.823 0.072 0.000 0.990 173 V HN 0.413 nan 8.190 nan 0.000 0.430 174 V N 5.521 125.472 119.914 0.062 0.000 2.348 174 V HA 0.304 4.452 4.120 0.047 0.000 0.270 174 V C -0.076 176.041 176.094 0.039 0.000 1.037 174 V CA -0.249 62.032 62.300 -0.032 0.000 0.872 174 V CB 1.045 32.878 31.823 0.016 0.000 1.002 174 V HN 0.786 nan 8.190 nan 0.000 0.464 175 F N 5.107 124.990 119.950 -0.112 0.000 2.509 175 F HA 0.248 4.803 4.527 0.046 0.000 0.350 175 F C 1.085 176.780 175.800 -0.174 0.000 1.220 175 F CA -0.704 57.240 58.000 -0.094 0.000 1.151 175 F CB 0.252 39.242 39.000 -0.016 0.000 1.379 175 F HN 0.550 nan 8.300 nan 0.000 0.610 176 E N 3.827 124.084 120.200 0.095 0.000 2.408 176 E HA -0.067 4.310 4.350 0.047 0.000 0.259 176 E C 0.210 176.611 176.600 -0.331 0.000 1.110 176 E CA -0.142 56.149 56.400 -0.181 0.000 0.929 176 E CB 0.198 29.716 29.700 -0.302 0.000 0.971 176 E HN 0.693 nan 8.360 nan 0.000 0.438 177 H N -1.148 117.883 119.070 -0.065 0.000 2.000 177 H HA -0.214 4.371 4.556 0.048 0.000 0.321 177 H C 0.150 175.286 175.328 -0.320 0.000 0.878 177 H CA 0.379 56.325 56.048 -0.170 0.000 1.061 177 H CB -2.490 27.158 29.762 -0.189 0.000 1.579 177 H HN 0.423 nan 8.280 nan 0.000 0.316 178 I N -1.498 118.940 120.570 -0.220 0.000 2.754 178 I HA 0.328 4.526 4.170 0.047 0.000 0.285 178 I C 0.957 176.829 176.117 -0.407 0.000 1.166 178 I CA 0.326 61.367 61.300 -0.432 0.000 1.417 178 I CB 1.331 38.981 38.000 -0.583 0.000 1.382 178 I HN 0.553 nan 8.210 nan 0.000 0.588 179 T N -0.048 114.244 114.554 -0.438 0.000 3.262 179 T HA 0.230 4.608 4.350 0.047 0.000 0.300 179 T C 0.301 174.844 174.700 -0.261 0.000 0.959 179 T CA 0.245 62.087 62.100 -0.430 0.000 0.936 179 T CB -0.473 68.018 68.868 -0.630 0.000 1.169 179 T HN 0.923 nan 8.240 nan 0.000 0.532 180 T N -1.257 113.144 114.554 -0.254 0.000 2.906 180 T HA 0.513 4.890 4.350 0.047 0.000 0.295 180 T C 0.790 175.484 174.700 -0.011 0.000 1.061 180 T CA -0.876 61.088 62.100 -0.227 0.000 1.000 180 T CB 2.832 71.493 68.868 -0.346 0.000 1.103 180 T HN 0.018 nan 8.240 nan 0.000 0.486 181 K N 1.010 121.581 120.400 0.283 0.000 2.074 181 K HA -0.248 4.100 4.320 0.047 0.000 0.209 181 K C 1.076 177.713 176.600 0.061 0.000 1.048 181 K CA 2.494 58.868 56.287 0.145 0.000 0.926 181 K CB -0.501 32.089 32.500 0.149 0.000 0.713 181 K HN 0.729 nan 8.250 nan 0.000 0.444 182 D N 0.256 120.701 120.400 0.076 0.000 2.106 182 D HA -0.205 4.463 4.640 0.047 0.000 0.191 182 D C 1.869 178.185 176.300 0.026 0.000 0.997 182 D CA 1.914 55.941 54.000 0.046 0.000 0.834 182 D CB -0.174 40.645 40.800 0.031 0.000 0.956 182 D HN 0.398 nan 8.370 nan 0.000 0.448 183 A N 0.770 123.547 122.820 -0.073 0.000 1.898 183 A HA 0.035 4.383 4.320 0.047 0.000 0.216 183 A C 2.270 179.768 177.584 -0.145 0.000 1.181 183 A CA 1.908 53.836 52.037 -0.182 0.000 0.620 183 A CB -1.015 17.628 19.000 -0.595 0.000 0.819 183 A HN 0.237 nan 8.150 nan 0.000 0.442 184 A N 0.418 123.147 122.820 -0.153 0.000 1.892 184 A HA -0.251 4.097 4.320 0.047 0.000 0.218 184 A C 1.788 179.279 177.584 -0.155 0.000 1.188 184 A CA 2.065 54.005 52.037 -0.162 0.000 0.631 184 A CB -0.709 18.215 19.000 -0.126 0.000 0.822 184 A HN 0.491 nan 8.150 nan 0.000 0.447 185 D N -1.702 118.653 120.400 -0.075 0.000 2.097 185 D HA -0.168 4.500 4.640 0.047 0.000 0.195 185 D C 1.742 178.025 176.300 -0.028 0.000 0.989 185 D CA 1.675 55.640 54.000 -0.059 0.000 0.827 185 D CB -0.648 40.152 40.800 0.001 0.000 0.966 185 D HN 0.569 nan 8.370 nan 0.000 0.456 186 Y N 1.792 122.056 120.300 -0.060 0.000 2.114 186 Y HA -0.268 4.310 4.550 0.047 0.000 0.282 186 Y C 2.275 178.169 175.900 -0.011 0.000 1.165 186 Y CA 1.309 59.410 58.100 0.002 0.000 1.148 186 Y CB -0.400 38.117 38.460 0.096 0.000 0.972 186 Y HN -0.190 nan 8.280 nan 0.000 0.504 187 V N 0.675 120.570 119.914 -0.032 0.000 2.379 187 V HA -0.247 3.901 4.120 0.047 0.000 0.245 187 V C 2.446 178.363 176.094 -0.296 0.000 1.044 187 V CA 2.001 64.235 62.300 -0.109 0.000 1.036 187 V CB -0.792 31.000 31.823 -0.050 0.000 0.664 187 V HN 0.375 nan 8.190 nan 0.000 0.453 188 R N 0.742 120.930 120.500 -0.520 0.000 2.103 188 R HA -0.219 4.149 4.340 0.047 0.000 0.242 188 R C 1.541 177.651 176.300 -0.317 0.000 1.142 188 R CA 2.357 58.008 56.100 -0.748 0.000 0.960 188 R CB -0.322 29.664 30.300 -0.522 0.000 0.858 188 R HN 0.487 nan 8.270 nan 0.000 0.439 189 D N -0.331 119.946 120.400 -0.204 0.000 2.349 189 D HA 0.107 4.775 4.640 0.047 0.000 0.214 189 D C 0.577 176.805 176.300 -0.119 0.000 1.063 189 D CA 0.658 54.586 54.000 -0.119 0.000 0.847 189 D CB 0.513 41.254 40.800 -0.099 0.000 0.933 189 D HN 0.418 nan 8.370 nan 0.000 0.513 190 G N 0.936 109.641 108.800 -0.158 0.000 2.588 190 G HA2 0.236 4.224 3.960 0.047 0.000 0.278 190 G HA3 0.236 4.224 3.960 0.047 0.000 0.278 190 G C 0.488 175.377 174.900 -0.018 0.000 1.307 190 G CA -0.446 44.558 45.100 -0.160 0.000 1.016 190 G HN 0.172 nan 8.290 nan 0.000 0.503 191 N N -1.623 117.072 118.700 -0.009 0.000 2.431 191 N HA 0.188 4.956 4.740 0.047 0.000 0.289 191 N C 0.696 176.255 175.510 0.082 0.000 1.277 191 N CA -0.439 52.631 53.050 0.033 0.000 0.972 191 N CB 0.560 39.055 38.487 0.013 0.000 1.143 191 N HN 0.392 nan 8.380 nan 0.000 0.578 192 E N -1.165 119.077 120.200 0.071 0.000 2.338 192 E HA -0.009 4.369 4.350 0.047 0.000 0.197 192 E C 1.110 177.812 176.600 0.170 0.000 1.007 192 E CA 0.859 57.316 56.400 0.095 0.000 0.849 192 E CB -0.088 29.632 29.700 0.033 0.000 0.774 192 E HN 0.463 nan 8.360 nan 0.000 0.506 193 R N -0.207 120.372 120.500 0.132 0.000 2.310 193 R HA 0.157 4.525 4.340 0.047 0.000 0.202 193 R C -0.147 176.354 176.300 0.334 0.000 0.933 193 R CA -0.083 56.109 56.100 0.152 0.000 1.054 193 R CB 0.198 30.520 30.300 0.037 0.000 0.985 193 R HN 0.018 nan 8.270 nan 0.000 0.489 194 L N 0.392 121.776 121.223 0.267 0.000 2.313 194 L HA 0.640 5.008 4.340 0.047 0.000 0.283 194 L C -0.753 176.147 176.870 0.050 0.000 1.013 194 L CA -0.513 54.429 54.840 0.170 0.000 0.816 194 L CB 1.479 43.589 42.059 0.085 0.000 1.236 194 L HN 0.011 nan 8.230 nan 0.000 0.419 195 A N 3.754 126.431 122.820 -0.239 0.000 2.504 195 A HA 1.061 5.409 4.320 0.047 0.000 0.285 195 A C -1.390 175.996 177.584 -0.331 0.000 1.261 195 A CA -0.142 51.618 52.037 -0.461 0.000 0.741 195 A CB 1.438 19.663 19.000 -1.291 0.000 1.327 195 A HN 1.388 nan 8.150 nan 0.000 0.441 196 A N -0.716 121.805 122.820 -0.498 0.000 2.604 196 A HA 0.801 5.149 4.320 0.047 0.000 0.295 196 A C -0.328 176.844 177.584 -0.686 0.000 1.067 196 A CA 0.229 52.020 52.037 -0.410 0.000 0.683 196 A CB 0.824 19.700 19.000 -0.208 0.000 1.281 196 A HN 2.111 nan 8.150 nan 0.000 0.407 197 T N -0.898 113.409 114.554 -0.411 0.000 2.945 197 T HA 0.841 5.219 4.350 0.047 0.000 0.286 197 T C -0.366 174.323 174.700 -0.019 0.000 1.025 197 T CA -0.570 61.383 62.100 -0.245 0.000 1.039 197 T CB 0.917 69.769 68.868 -0.027 0.000 1.068 197 T HN 0.643 nan 8.240 nan 0.000 0.497 198 I N 1.767 122.449 120.570 0.186 0.000 2.656 198 I HA 0.363 4.560 4.170 0.047 0.000 0.292 198 I C 0.519 176.906 176.117 0.449 0.000 1.144 198 I CA -1.062 60.398 61.300 0.266 0.000 1.038 198 I CB 2.735 40.887 38.000 0.253 0.000 1.244 198 I HN 0.974 nan 8.210 nan 0.000 0.420 199 T N 1.660 116.421 114.554 0.345 0.000 2.849 199 T HA 0.353 4.731 4.350 0.047 0.000 0.284 199 T C -1.760 172.966 174.700 0.043 0.000 1.004 199 T CA -1.573 60.671 62.100 0.240 0.000 1.021 199 T CB 1.466 70.387 68.868 0.090 0.000 1.013 199 T HN 0.381 nan 8.240 nan 0.000 0.527 200 P HA -0.156 nan 4.420 nan 0.000 0.217 200 P C 1.729 178.829 177.300 -0.334 0.000 1.151 200 P CA 1.138 63.883 63.100 -0.592 0.000 0.828 200 P CB -0.001 31.267 31.700 -0.718 0.000 0.788 201 Q N 0.364 119.918 119.800 -0.410 0.000 2.124 201 Q HA -0.204 4.164 4.340 0.047 0.000 0.202 201 Q C 1.669 177.555 176.000 -0.189 0.000 0.977 201 Q CA 1.729 57.376 55.803 -0.261 0.000 0.850 201 Q CB -1.643 26.861 28.738 -0.390 0.000 0.901 201 Q HN 0.420 nan 8.270 nan 0.000 0.429 202 H N 0.206 119.237 119.070 -0.065 0.000 2.524 202 H HA 0.147 4.732 4.556 0.048 0.000 0.282 202 H C 1.944 177.244 175.328 -0.047 0.000 1.016 202 H CA 0.856 56.889 56.048 -0.026 0.000 1.270 202 H CB 0.282 30.024 29.762 -0.034 0.000 1.394 202 H HN 0.123 nan 8.280 nan 0.000 0.568 203 L N -0.714 120.505 121.223 -0.007 0.000 2.168 203 L HA -0.028 4.340 4.340 0.047 0.000 0.203 203 L C 2.125 178.893 176.870 -0.171 0.000 1.078 203 L CA 0.666 55.460 54.840 -0.078 0.000 0.780 203 L CB -0.110 41.890 42.059 -0.098 0.000 0.939 203 L HN 0.304 nan 8.230 nan 0.000 0.451 204 M N -1.158 118.249 119.600 -0.322 0.000 2.156 204 M HA -0.007 4.501 4.480 0.047 0.000 0.264 204 M C 0.177 176.021 176.300 -0.761 0.000 1.067 204 M CA 1.653 56.568 55.300 -0.642 0.000 1.131 204 M CB 0.172 32.148 32.600 -1.041 0.000 1.368 204 M HN -0.007 nan 8.290 nan 0.000 0.416 205 F N -0.454 119.412 119.950 -0.141 0.000 2.654 205 F HA 0.344 4.902 4.527 0.051 0.000 0.334 205 F C 0.011 175.854 175.800 0.073 0.000 1.078 205 F CA -1.392 56.450 58.000 -0.264 0.000 0.986 205 F CB 1.094 39.947 39.000 -0.244 0.000 1.362 205 F HN 0.067 nan 8.300 nan 0.000 0.498 206 N N -1.094 117.956 118.700 0.584 0.000 2.761 206 N HA 0.329 5.097 4.740 0.047 0.000 0.283 206 N C 0.163 175.897 175.510 0.373 0.000 1.377 206 N CA -1.101 52.192 53.050 0.405 0.000 0.791 206 N CB 0.735 39.401 38.487 0.297 0.000 1.540 206 N HN 0.564 nan 8.380 nan 0.000 0.539 207 R N -0.513 120.142 120.500 0.257 0.000 2.159 207 R HA -0.071 4.297 4.340 0.047 0.000 0.237 207 R C 0.246 176.623 176.300 0.128 0.000 1.131 207 R CA 1.401 57.632 56.100 0.219 0.000 0.982 207 R CB -0.787 29.646 30.300 0.222 0.000 0.868 207 R HN 0.448 nan 8.270 nan 0.000 0.453 208 N N 0.966 119.699 118.700 0.055 0.000 2.149 208 N HA -0.139 4.629 4.740 0.047 0.000 0.188 208 N C 1.312 176.758 175.510 -0.108 0.000 1.019 208 N CA 1.542 54.553 53.050 -0.065 0.000 0.857 208 N CB -0.353 38.039 38.487 -0.158 0.000 0.997 208 N HN 0.510 nan 8.380 nan 0.000 0.426 209 H N -0.825 118.258 119.070 0.020 0.000 2.421 209 H HA 0.024 4.606 4.556 0.045 0.000 0.298 209 H C 1.905 177.168 175.328 -0.109 0.000 1.087 209 H CA 1.187 57.188 56.048 -0.078 0.000 1.330 209 H CB -0.011 29.646 29.762 -0.175 0.000 1.388 209 H HN 0.203 nan 8.280 nan 0.000 0.526 210 M N -0.338 119.310 119.600 0.079 0.000 2.447 210 M HA 0.022 4.530 4.480 0.047 0.000 0.264 210 M C 0.645 176.974 176.300 0.047 0.000 1.095 210 M CA 1.347 56.685 55.300 0.063 0.000 1.125 210 M CB 0.473 33.151 32.600 0.130 0.000 1.389 210 M HN 0.250 nan 8.290 nan 0.000 0.459 211 L N -1.573 119.672 121.223 0.036 0.000 2.730 211 L HA 0.253 4.620 4.340 0.047 0.000 0.236 211 L C 0.218 177.086 176.870 -0.003 0.000 1.061 211 L CA -0.426 54.429 54.840 0.026 0.000 0.898 211 L CB 0.800 42.887 42.059 0.047 0.000 1.270 211 L HN -0.202 nan 8.230 nan 0.000 0.500 212 V N 2.003 121.903 119.914 -0.024 0.000 2.439 212 V HA 0.372 4.520 4.120 0.047 0.000 0.271 212 V C 1.144 177.218 176.094 -0.033 0.000 1.040 212 V CA 0.696 62.973 62.300 -0.038 0.000 1.002 212 V CB 0.143 31.926 31.823 -0.067 0.000 1.000 212 V HN 0.596 nan 8.190 nan 0.000 0.477 213 G N 3.441 112.227 108.800 -0.023 0.000 2.171 213 G HA2 0.256 4.244 3.960 0.047 0.000 0.238 213 G HA3 0.256 4.244 3.960 0.047 0.000 0.238 213 G C 0.532 175.424 174.900 -0.013 0.000 1.039 213 G CA -0.114 44.975 45.100 -0.018 0.000 0.759 213 G HN 2.252 nan 8.290 nan 0.000 0.501 214 G N -2.747 106.046 108.800 -0.011 0.000 2.484 214 G HA2 0.395 4.383 3.960 0.047 0.000 0.685 214 G HA3 0.395 4.383 3.960 0.047 0.000 0.685 214 G C -0.302 174.595 174.900 -0.005 0.000 1.294 214 G CA 0.117 45.212 45.100 -0.008 0.000 0.879 214 G HN 1.822 nan 8.290 nan 0.000 0.646 215 V N 1.390 121.300 119.914 -0.007 0.000 2.498 215 V HA 0.786 4.934 4.120 0.047 0.000 0.279 215 V C 0.546 176.636 176.094 -0.006 0.000 1.048 215 V CA -0.473 61.822 62.300 -0.008 0.000 0.967 215 V CB 0.842 32.648 31.823 -0.028 0.000 0.988 215 V HN 0.732 nan 8.190 nan 0.000 0.473 216 R N 7.507 128.012 120.500 0.008 0.000 2.363 216 R HA 0.357 4.725 4.340 0.047 0.000 0.297 216 R C -1.950 174.368 176.300 0.029 0.000 1.208 216 R CA -1.605 54.508 56.100 0.023 0.000 1.121 216 R CB 1.385 31.698 30.300 0.021 0.000 1.124 216 R HN 0.619 nan 8.270 nan 0.000 0.561 217 P HA -0.172 nan 4.420 nan 0.000 0.222 217 P C 0.477 177.728 177.300 -0.082 0.000 1.147 217 P CA 1.183 64.222 63.100 -0.101 0.000 0.790 217 P CB 0.258 31.810 31.700 -0.247 0.000 0.780 218 H N -0.854 118.276 119.070 0.099 0.000 2.555 218 H HA 0.177 4.753 4.556 0.032 0.000 0.269 218 H C 1.736 177.163 175.328 0.164 0.000 0.988 218 H CA 0.612 56.739 56.048 0.132 0.000 1.178 218 H CB 0.027 29.857 29.762 0.114 0.000 1.373 218 H HN 0.235 nan 8.280 nan 0.000 0.588 219 L N -0.076 121.272 121.223 0.208 0.000 2.640 219 L HA 0.041 4.409 4.340 0.047 0.000 0.230 219 L C 0.218 177.171 176.870 0.137 0.000 1.123 219 L CA -0.233 54.709 54.840 0.170 0.000 0.900 219 L CB 0.063 42.170 42.059 0.079 0.000 1.146 219 L HN 0.092 nan 8.230 nan 0.000 0.484 220 Y N 2.308 122.619 120.300 0.019 0.000 2.436 220 Y HA 0.316 4.897 4.550 0.051 0.000 0.343 220 Y C 0.290 176.183 175.900 -0.013 0.000 1.008 220 Y CA -1.302 56.792 58.100 -0.009 0.000 1.241 220 Y CB 0.258 38.691 38.460 -0.045 0.000 1.153 220 Y HN 0.233 nan 8.280 nan 0.000 0.521 221 C N 4.855 123.827 119.300 -0.547 0.000 3.311 221 C HA 0.870 5.358 4.460 0.047 0.000 0.366 221 C C -1.335 173.342 174.990 -0.521 0.000 1.694 221 C CA -1.534 57.176 59.018 -0.514 0.000 1.244 221 C CB 1.076 28.683 27.740 -0.221 0.000 2.038 221 C HN 0.773 nan 8.230 nan 0.000 0.436 222 L N 0.470 121.521 121.223 -0.286 0.000 2.431 222 L HA 0.623 4.991 4.340 0.047 0.000 0.266 222 L C -2.710 174.020 176.870 -0.232 0.000 0.978 222 L CA -1.646 53.082 54.840 -0.186 0.000 0.822 222 L CB 1.993 44.004 42.059 -0.079 0.000 1.310 222 L HN 0.427 nan 8.230 nan 0.000 0.409 223 P HA 0.240 nan 4.420 nan 0.000 0.274 223 P C -0.484 176.745 177.300 -0.119 0.000 1.237 223 P CA -0.302 62.635 63.100 -0.270 0.000 0.793 223 P CB 0.941 32.408 31.700 -0.387 0.000 0.977 224 I N 1.969 122.452 120.570 -0.145 0.000 2.575 224 I HA 0.057 4.255 4.170 0.047 0.000 0.285 224 I C 0.082 176.257 176.117 0.097 0.000 1.085 224 I CA -0.518 60.724 61.300 -0.096 0.000 1.403 224 I CB 0.331 38.167 38.000 -0.272 0.000 1.409 224 I HN 0.144 nan 8.210 nan 0.000 0.557 225 L N 8.111 129.453 121.223 0.197 0.000 2.628 225 L HA -0.041 4.326 4.340 0.047 0.000 0.274 225 L C 0.444 177.532 176.870 0.363 0.000 1.209 225 L CA 0.305 55.325 54.840 0.299 0.000 0.930 225 L CB -0.374 41.845 42.059 0.267 0.000 1.183 225 L HN 0.585 nan 8.230 nan 0.000 0.492 226 K N 3.894 124.476 120.400 0.302 0.000 2.520 226 K HA 0.389 4.737 4.320 0.047 0.000 0.256 226 K C 0.081 176.834 176.600 0.254 0.000 1.033 226 K CA -0.723 55.751 56.287 0.313 0.000 1.007 226 K CB 0.463 33.051 32.500 0.145 0.000 1.330 226 K HN 0.522 nan 8.250 nan 0.000 0.507 227 R N -0.073 120.567 120.500 0.233 0.000 2.649 227 R HA 0.110 4.477 4.340 0.047 0.000 0.270 227 R C 0.960 177.328 176.300 0.112 0.000 1.105 227 R CA -0.235 55.934 56.100 0.114 0.000 1.193 227 R CB 0.021 30.334 30.300 0.021 0.000 1.120 227 R HN 0.471 nan 8.270 nan 0.000 0.561 228 N N 0.390 119.119 118.700 0.048 0.000 2.061 228 N HA -0.219 4.549 4.740 0.047 0.000 0.193 228 N C 1.692 177.197 175.510 -0.009 0.000 1.030 228 N CA 2.158 55.233 53.050 0.043 0.000 0.856 228 N CB -0.387 38.113 38.487 0.022 0.000 1.023 228 N HN 0.720 nan 8.380 nan 0.000 0.424 229 I N -1.826 118.684 120.570 -0.100 0.000 2.423 229 I HA -0.236 3.962 4.170 0.047 0.000 0.254 229 I C 1.715 177.711 176.117 -0.202 0.000 1.151 229 I CA 1.638 62.831 61.300 -0.178 0.000 1.421 229 I CB -0.685 37.160 38.000 -0.258 0.000 1.079 229 I HN 0.219 nan 8.210 nan 0.000 0.431 230 H N 0.656 119.726 119.070 0.000 0.000 2.372 230 H HA -0.067 4.517 4.556 0.046 0.000 0.301 230 H C 2.112 177.435 175.328 -0.008 0.000 1.065 230 H CA 1.742 57.785 56.048 -0.008 0.000 1.364 230 H CB -0.417 29.347 29.762 0.004 0.000 1.406 230 H HN 0.571 nan 8.280 nan 0.000 0.521 231 Q N 0.764 120.644 119.800 0.133 0.000 2.045 231 Q HA -0.197 4.171 4.340 0.047 0.000 0.206 231 Q C 2.039 178.052 176.000 0.021 0.000 0.991 231 Q CA 1.515 57.367 55.803 0.083 0.000 0.851 231 Q CB 0.237 29.035 28.738 0.100 0.000 0.911 231 Q HN 0.347 nan 8.270 nan 0.000 0.418 232 Q N -0.265 119.537 119.800 0.004 0.000 2.124 232 Q HA -0.136 4.231 4.340 0.047 0.000 0.202 232 Q C 1.958 177.934 176.000 -0.041 0.000 0.977 232 Q CA 1.405 57.193 55.803 -0.025 0.000 0.850 232 Q CB -0.532 28.188 28.738 -0.030 0.000 0.901 232 Q HN 0.501 nan 8.270 nan 0.000 0.429 233 A N 0.924 123.726 122.820 -0.031 0.000 1.908 233 A HA -0.150 4.198 4.320 0.047 0.000 0.218 233 A C 2.268 179.815 177.584 -0.061 0.000 1.181 233 A CA 1.228 53.240 52.037 -0.042 0.000 0.627 233 A CB -0.718 18.273 19.000 -0.015 0.000 0.818 233 A HN 0.327 nan 8.150 nan 0.000 0.445 234 L N -1.273 119.919 121.223 -0.051 0.000 2.056 234 L HA -0.180 4.188 4.340 0.047 0.000 0.207 234 L C 2.855 179.659 176.870 -0.111 0.000 1.078 234 L CA 1.560 56.357 54.840 -0.072 0.000 0.749 234 L CB -0.534 41.499 42.059 -0.043 0.000 0.901 234 L HN 0.336 nan 8.230 nan 0.000 0.433 235 R N 0.170 120.600 120.500 -0.117 0.000 2.096 235 R HA -0.162 4.206 4.340 0.047 0.000 0.235 235 R C 2.168 178.362 176.300 -0.176 0.000 1.127 235 R CA 1.368 57.361 56.100 -0.178 0.000 0.968 235 R CB -0.263 29.952 30.300 -0.142 0.000 0.861 235 R HN 0.443 nan 8.270 nan 0.000 0.440 236 E N 0.497 120.627 120.200 -0.117 0.000 2.106 236 E HA -0.177 4.201 4.350 0.047 0.000 0.192 236 E C 1.859 178.400 176.600 -0.098 0.000 0.984 236 E CA 0.758 57.101 56.400 -0.096 0.000 0.806 236 E CB -0.049 29.608 29.700 -0.071 0.000 0.750 236 E HN 0.104 nan 8.360 nan 0.000 0.458 237 L N 0.989 122.148 121.223 -0.107 0.000 2.046 237 L HA -0.150 4.218 4.340 0.047 0.000 0.208 237 L C 2.383 179.230 176.870 -0.038 0.000 1.077 237 L CA 1.465 56.248 54.840 -0.096 0.000 0.747 237 L CB -0.470 41.513 42.059 -0.127 0.000 0.896 237 L HN 0.115 nan 8.230 nan 0.000 0.432 238 V N -2.418 117.436 119.914 -0.100 0.000 2.379 238 V HA -0.062 4.086 4.120 0.047 0.000 0.245 238 V C 2.516 178.556 176.094 -0.090 0.000 1.044 238 V CA 1.353 63.588 62.300 -0.108 0.000 1.036 238 V CB -1.902 29.661 31.823 -0.434 0.000 0.664 238 V HN 0.407 nan 8.190 nan 0.000 0.453 239 A N 1.764 124.469 122.820 -0.191 0.000 1.972 239 A HA -0.147 4.201 4.320 0.047 0.000 0.219 239 A C 2.606 180.176 177.584 -0.025 0.000 1.169 239 A CA 2.416 54.415 52.037 -0.064 0.000 0.635 239 A CB -1.074 17.870 19.000 -0.094 0.000 0.810 239 A HN 0.991 nan 8.150 nan 0.000 0.446 240 S N -1.172 114.487 115.700 -0.068 0.000 2.392 240 S HA 0.101 4.599 4.470 0.047 0.000 0.232 240 S C 1.717 176.150 174.600 -0.279 0.000 1.041 240 S CA 1.888 60.036 58.200 -0.087 0.000 1.026 240 S CB -0.875 62.310 63.200 -0.025 0.000 0.845 240 S HN 2.077 nan 8.310 nan 0.000 0.465 241 G N -0.041 108.535 108.800 -0.374 0.000 2.163 241 G HA2 -0.226 3.762 3.960 0.047 0.000 0.213 241 G HA3 -0.226 3.762 3.960 0.047 0.000 0.213 241 G C -0.093 174.763 174.900 -0.074 0.000 0.991 241 G CA -0.123 44.633 45.100 -0.573 0.000 0.653 241 G HN 0.741 nan 8.290 nan 0.000 0.518 242 F N 2.858 122.753 119.950 -0.091 0.000 2.593 242 F HA 0.300 4.855 4.527 0.046 0.000 0.393 242 F C 1.222 177.048 175.800 0.042 0.000 1.037 242 F CA 0.283 58.271 58.000 -0.019 0.000 1.195 242 F CB 0.578 39.564 39.000 -0.022 0.000 1.034 242 F HN 0.219 nan 8.300 nan 0.000 0.552 243 N N 4.592 122.940 118.700 -0.586 0.000 2.313 243 N HA 0.050 4.818 4.740 0.047 0.000 0.207 243 N C 0.172 175.432 175.510 -0.417 0.000 1.141 243 N CA 0.204 53.046 53.050 -0.348 0.000 0.830 243 N CB -0.097 38.278 38.487 -0.188 0.000 1.008 243 N HN 0.702 nan 8.380 nan 0.000 0.481 244 R N 0.234 120.222 120.500 -0.853 0.000 2.659 244 R HA 0.214 4.582 4.340 0.047 0.000 0.418 244 R C -0.579 175.655 176.300 -0.110 0.000 1.076 244 R CA -0.241 55.629 56.100 -0.384 0.000 1.093 244 R CB 0.929 30.994 30.300 -0.391 0.000 1.400 244 R HN 0.187 nan 8.270 nan 0.000 0.583 245 V N -1.144 118.798 119.914 0.046 0.000 2.581 245 V HA 0.805 4.953 4.120 0.047 0.000 0.303 245 V C -0.498 175.622 176.094 0.044 0.000 1.041 245 V CA -0.960 61.345 62.300 0.010 0.000 0.907 245 V CB 1.064 33.080 31.823 0.321 0.000 0.994 245 V HN 0.155 nan 8.190 nan 0.000 0.442 246 F N 1.127 121.009 119.950 -0.112 0.000 2.711 246 F HA 0.666 5.221 4.527 0.046 0.000 0.313 246 F C -0.875 174.396 175.800 -0.882 0.000 1.141 246 F CA -1.567 56.025 58.000 -0.680 0.000 0.941 246 F CB 1.649 40.398 39.000 -0.418 0.000 1.349 246 F HN 0.619 nan 8.300 nan 0.000 0.464 247 L N 1.838 122.544 121.223 -0.861 0.000 2.500 247 L HA 0.572 4.940 4.340 0.047 0.000 0.272 247 L C -0.006 176.922 176.870 0.097 0.000 1.149 247 L CA 0.400 54.908 54.840 -0.553 0.000 0.897 247 L CB -0.069 41.724 42.059 -0.443 0.000 1.178 247 L HN 0.940 nan 8.230 nan 0.000 0.473 248 G N 1.653 110.576 108.800 0.206 0.000 2.737 248 G HA2 0.335 4.323 3.960 0.047 0.000 0.290 248 G HA3 0.335 4.323 3.960 0.047 0.000 0.290 248 G C 0.549 175.609 174.900 0.266 0.000 1.482 248 G CA 0.223 45.485 45.100 0.270 0.000 1.017 248 G HN 0.673 nan 8.290 nan 0.000 0.529 249 T N -0.485 114.192 114.554 0.205 0.000 2.985 249 T HA 0.019 4.397 4.350 0.047 0.000 0.266 249 T C 1.118 175.861 174.700 0.071 0.000 1.076 249 T CA 1.017 63.211 62.100 0.156 0.000 1.135 249 T CB -0.119 68.796 68.868 0.078 0.000 0.890 249 T HN 0.608 nan 8.240 nan 0.000 0.480 250 D N 1.032 121.488 120.400 0.092 0.000 2.708 250 D HA -0.168 4.500 4.640 0.047 0.000 0.236 250 D C -0.279 176.163 176.300 0.237 0.000 1.146 250 D CA 0.542 54.629 54.000 0.145 0.000 0.662 250 D CB -1.803 38.977 40.800 -0.034 0.000 1.059 250 D HN 0.502 nan 8.370 nan 0.000 0.428 251 S N -0.179 115.650 115.700 0.216 0.000 2.507 251 S HA 0.434 4.932 4.470 0.047 0.000 0.299 251 S C 0.275 175.076 174.600 0.335 0.000 1.214 251 S CA 0.364 58.691 58.200 0.212 0.000 1.137 251 S CB 0.066 63.370 63.200 0.172 0.000 1.009 251 S HN 0.504 nan 8.310 nan 0.000 0.512 252 A N 7.887 130.853 122.820 0.242 0.000 2.938 252 A HA 0.512 4.860 4.320 0.047 0.000 0.344 252 A C -2.654 174.923 177.584 -0.011 0.000 1.142 252 A CA -1.558 50.529 52.037 0.083 0.000 0.841 252 A CB 0.530 19.527 19.000 -0.004 0.000 1.083 252 A HN 0.600 nan 8.150 nan 0.000 0.479 253 P HA 0.218 nan 4.420 nan 0.000 0.276 253 P C -0.864 176.210 177.300 -0.376 0.000 1.235 253 P CA 0.577 63.593 63.100 -0.140 0.000 0.772 253 P CB 0.618 32.077 31.700 -0.403 0.000 0.871 254 H N 0.858 119.922 119.070 -0.010 0.000 2.637 254 H HA 0.426 5.010 4.556 0.047 0.000 0.363 254 H C 0.115 175.417 175.328 -0.045 0.000 1.131 254 H CA -0.832 55.192 56.048 -0.039 0.000 1.183 254 H CB 2.303 32.044 29.762 -0.036 0.000 1.637 254 H HN 0.484 nan 8.280 nan 0.000 0.531 255 A N 2.015 124.850 122.820 0.025 0.000 2.555 255 A HA -0.039 4.309 4.320 0.047 0.000 0.233 255 A C 1.787 179.365 177.584 -0.009 0.000 1.060 255 A CA 0.116 52.150 52.037 -0.006 0.000 0.759 255 A CB 0.140 19.123 19.000 -0.029 0.000 0.995 255 A HN 0.943 nan 8.150 nan 0.000 0.506 256 R N 0.846 121.403 120.500 0.095 0.000 2.103 256 R HA -0.216 4.152 4.340 0.047 0.000 0.242 256 R C 1.952 178.307 176.300 0.092 0.000 1.142 256 R CA 2.191 58.384 56.100 0.156 0.000 0.960 256 R CB -0.459 29.942 30.300 0.170 0.000 0.858 256 R HN 1.049 nan 8.270 nan 0.000 0.439 257 H N -0.653 118.458 119.070 0.068 0.000 2.457 257 H HA -0.007 4.556 4.556 0.011 0.000 0.294 257 H C 1.317 176.657 175.328 0.019 0.000 1.064 257 H CA 0.755 56.826 56.048 0.038 0.000 1.330 257 H CB -0.087 29.692 29.762 0.029 0.000 1.395 257 H HN 0.148 nan 8.280 nan 0.000 0.541 258 R N 0.877 121.059 120.500 -0.529 0.000 2.093 258 R HA 0.025 4.393 4.340 0.047 0.000 0.224 258 R C 2.243 178.426 176.300 -0.195 0.000 1.101 258 R CA 0.346 56.239 56.100 -0.345 0.000 0.979 258 R CB 0.023 30.116 30.300 -0.344 0.000 0.877 258 R HN 0.287 nan 8.270 nan 0.000 0.441 259 K N 1.196 121.506 120.400 -0.150 0.000 2.062 259 K HA -0.046 4.302 4.320 0.047 0.000 0.205 259 K C 0.535 177.006 176.600 -0.215 0.000 1.051 259 K CA 0.921 57.087 56.287 -0.201 0.000 0.941 259 K CB 0.028 32.369 32.500 -0.264 0.000 0.719 259 K HN 0.305 nan 8.250 nan 0.000 0.440 260 E N 2.003 122.131 120.200 -0.120 0.000 2.127 260 E HA 0.085 4.462 4.350 0.047 0.000 0.262 260 E C -0.401 176.180 176.600 -0.032 0.000 1.144 260 E CA -0.368 55.994 56.400 -0.064 0.000 1.144 260 E CB 0.426 30.147 29.700 0.034 0.000 1.297 260 E HN 0.155 nan 8.360 nan 0.000 0.469 261 S N -0.868 114.793 115.700 -0.065 0.000 2.794 261 S HA 0.233 4.731 4.470 0.047 0.000 0.299 261 S C 1.102 175.665 174.600 -0.063 0.000 1.179 261 S CA -0.363 57.812 58.200 -0.042 0.000 0.838 261 S CB 1.207 64.388 63.200 -0.032 0.000 1.206 261 S HN 0.207 nan 8.310 nan 0.000 0.523 262 S N -1.032 114.640 115.700 -0.047 0.000 2.442 262 S HA -0.038 4.460 4.470 0.047 0.000 0.236 262 S C 0.798 175.350 174.600 -0.080 0.000 1.007 262 S CA 0.719 58.886 58.200 -0.055 0.000 0.965 262 S CB -0.888 62.290 63.200 -0.037 0.000 0.773 262 S HN 1.114 nan 8.310 nan 0.000 0.504 263 C N 2.407 121.652 119.300 -0.091 0.000 3.287 263 C HA 0.699 5.187 4.460 0.047 0.000 0.260 263 C C 0.730 175.632 174.990 -0.146 0.000 1.133 263 C CA -0.734 58.212 59.018 -0.120 0.000 1.402 263 C CB -0.516 27.171 27.740 -0.087 0.000 1.832 263 C HN 0.600 nan 8.230 nan 0.000 0.509 264 G N 3.172 111.852 108.800 -0.200 0.000 2.406 264 G HA2 0.426 4.414 3.960 0.047 0.000 0.251 264 G HA3 0.426 4.414 3.960 0.047 0.000 0.251 264 G C 0.321 175.109 174.900 -0.186 0.000 1.271 264 G CA -0.021 44.953 45.100 -0.209 0.000 0.859 264 G HN 0.923 nan 8.290 nan 0.000 0.540 265 C N 1.108 120.283 119.300 -0.208 0.000 2.657 265 C HA 0.592 5.079 4.460 0.047 0.000 0.404 265 C C 1.279 176.227 174.990 -0.071 0.000 1.291 265 C CA -0.521 58.336 59.018 -0.267 0.000 2.218 265 C CB 0.268 27.540 27.740 -0.781 0.000 2.687 265 C HN 0.924 nan 8.230 nan 0.000 0.634 266 A N 1.809 124.633 122.820 0.007 0.000 2.409 266 A HA 0.683 5.031 4.320 0.047 0.000 0.262 266 A C 0.503 178.084 177.584 -0.006 0.000 1.113 266 A CA 0.546 52.530 52.037 -0.090 0.000 0.790 266 A CB -0.341 18.522 19.000 -0.228 0.000 1.046 266 A HN 1.985 nan 8.150 nan 0.000 0.496 267 G N -0.159 108.662 108.800 0.034 0.000 2.318 267 G HA2 0.387 4.374 3.960 0.047 0.000 0.302 267 G HA3 0.387 4.374 3.960 0.047 0.000 0.302 267 G C -1.109 173.893 174.900 0.170 0.000 1.633 267 G CA -0.388 44.806 45.100 0.156 0.000 0.965 267 G HN 1.188 nan 8.290 nan 0.000 0.698 268 C N 1.249 120.616 119.300 0.111 0.000 2.369 268 C HA 0.588 5.076 4.460 0.047 0.000 0.322 268 C C 0.020 175.118 174.990 0.180 0.000 1.258 268 C CA -0.690 58.398 59.018 0.116 0.000 1.487 268 C CB 0.595 28.270 27.740 -0.108 0.000 2.165 268 C HN 0.684 nan 8.230 nan 0.000 0.483 269 F N 5.353 125.355 119.950 0.088 0.000 2.515 269 F HA 0.259 4.813 4.527 0.045 0.000 0.353 269 F C 1.004 176.847 175.800 0.072 0.000 1.213 269 F CA -0.695 57.339 58.000 0.056 0.000 1.194 269 F CB -0.045 38.980 39.000 0.041 0.000 1.488 269 F HN 0.729 nan 8.300 nan 0.000 0.619 270 N N 2.991 121.549 118.700 -0.236 0.000 2.294 270 N HA 0.090 4.858 4.740 0.047 0.000 0.186 270 N C 1.696 177.042 175.510 -0.273 0.000 1.107 270 N CA 0.622 53.542 53.050 -0.216 0.000 0.884 270 N CB -0.548 37.711 38.487 -0.381 0.000 1.030 270 N HN 0.333 nan 8.380 nan 0.000 0.482 271 A N 1.947 124.524 122.820 -0.405 0.000 1.929 271 A HA -0.155 4.193 4.320 0.047 0.000 0.221 271 A C -0.080 177.420 177.584 -0.141 0.000 1.211 271 A CA 1.963 53.868 52.037 -0.220 0.000 0.657 271 A CB -1.798 17.105 19.000 -0.161 0.000 0.827 271 A HN 0.345 nan 8.150 nan 0.000 0.462 272 P HA -0.089 nan 4.420 nan 0.000 0.218 272 P C 1.257 178.549 177.300 -0.014 0.000 1.148 272 P CA 2.068 65.051 63.100 -0.194 0.000 0.822 272 P CB -0.149 31.249 31.700 -0.502 0.000 0.784 273 T N -5.871 108.683 114.554 -0.000 0.000 3.040 273 T HA 0.492 4.869 4.350 0.047 0.000 0.266 273 T C 1.629 176.428 174.700 0.166 0.000 1.005 273 T CA 0.321 62.479 62.100 0.097 0.000 0.906 273 T CB -0.392 68.529 68.868 0.089 0.000 1.082 273 T HN -0.064 nan 8.240 nan 0.000 0.531 274 A N 2.118 125.039 122.820 0.168 0.000 1.858 274 A HA 0.101 4.449 4.320 0.047 0.000 0.216 274 A C 2.162 179.944 177.584 0.329 0.000 1.190 274 A CA 1.573 53.710 52.037 0.166 0.000 0.617 274 A CB -1.000 18.129 19.000 0.215 0.000 0.827 274 A HN 0.429 nan 8.150 nan 0.000 0.443 275 L N 0.126 121.616 121.223 0.445 0.000 2.012 275 L HA -0.092 4.276 4.340 0.047 0.000 0.210 275 L C 2.482 179.596 176.870 0.407 0.000 1.073 275 L CA 2.500 57.642 54.840 0.504 0.000 0.748 275 L CB -1.100 41.132 42.059 0.288 0.000 0.891 275 L HN 0.339 nan 8.230 nan 0.000 0.431 276 G N -1.956 107.011 108.800 0.278 0.000 2.418 276 G HA2 -0.248 3.740 3.960 0.047 0.000 0.217 276 G HA3 -0.248 3.740 3.960 0.047 0.000 0.217 276 G C 1.584 176.607 174.900 0.207 0.000 1.158 276 G CA 0.917 46.166 45.100 0.249 0.000 0.771 276 G HN 0.489 nan 8.290 nan 0.000 0.545 277 S N 0.042 115.846 115.700 0.172 0.000 2.356 277 S HA -0.123 4.375 4.470 0.047 0.000 0.223 277 S C 2.029 176.678 174.600 0.081 0.000 1.032 277 S CA 1.226 59.478 58.200 0.086 0.000 1.005 277 S CB -0.508 62.726 63.200 0.058 0.000 0.867 277 S HN 0.533 nan 8.310 nan 0.000 0.449 278 Y N 1.651 122.079 120.300 0.213 0.000 2.128 278 Y HA -0.224 4.355 4.550 0.048 0.000 0.284 278 Y C 2.770 178.780 175.900 0.183 0.000 1.154 278 Y CA 0.911 59.197 58.100 0.312 0.000 1.149 278 Y CB -0.567 38.238 38.460 0.575 0.000 0.976 278 Y HN 0.289 nan 8.280 nan 0.000 0.505 279 A N -0.600 122.244 122.820 0.039 0.000 2.024 279 A HA -0.206 4.142 4.320 0.047 0.000 0.220 279 A C 2.195 179.467 177.584 -0.521 0.000 1.164 279 A CA 2.210 53.763 52.037 -0.806 0.000 0.643 279 A CB -1.108 17.248 19.000 -1.073 0.000 0.806 279 A HN 0.442 nan 8.150 nan 0.000 0.451 280 T N -0.556 113.946 114.554 -0.087 0.000 2.770 280 T HA -0.089 4.289 4.350 0.047 0.000 0.263 280 T C 1.900 176.620 174.700 0.033 0.000 1.039 280 T CA 1.528 63.690 62.100 0.103 0.000 1.142 280 T CB -0.378 68.584 68.868 0.157 0.000 0.868 280 T HN 0.172 nan 8.240 nan 0.000 0.435 281 V N 0.793 120.712 119.914 0.009 0.000 2.343 281 V HA -0.122 4.026 4.120 0.047 0.000 0.247 281 V C 2.096 178.132 176.094 -0.098 0.000 1.051 281 V CA 1.614 63.876 62.300 -0.062 0.000 1.036 281 V CB -0.801 30.954 31.823 -0.113 0.000 0.654 281 V HN 0.401 nan 8.190 nan 0.000 0.451 282 F N 0.327 120.213 119.950 -0.107 0.000 2.216 282 F HA -0.134 4.421 4.527 0.046 0.000 0.300 282 F C 2.505 178.242 175.800 -0.104 0.000 1.085 282 F CA 1.929 59.868 58.000 -0.102 0.000 1.326 282 F CB -0.191 38.731 39.000 -0.129 0.000 1.027 282 F HN 0.181 nan 8.300 nan 0.000 0.497 283 E N 0.425 120.644 120.200 0.032 0.000 2.072 283 E HA -0.202 4.176 4.350 0.047 0.000 0.190 283 E C 1.951 178.588 176.600 0.062 0.000 0.982 283 E CA 1.215 57.648 56.400 0.056 0.000 0.803 283 E CB -0.054 29.735 29.700 0.148 0.000 0.755 283 E HN 0.473 nan 8.360 nan 0.000 0.453 284 E N -0.297 119.927 120.200 0.040 0.000 2.153 284 E HA -0.148 4.230 4.350 0.047 0.000 0.194 284 E C 1.531 178.130 176.600 -0.002 0.000 0.988 284 E CA 0.814 57.224 56.400 0.018 0.000 0.811 284 E CB 0.064 29.762 29.700 -0.003 0.000 0.746 284 E HN 0.294 nan 8.360 nan 0.000 0.466 285 M N 0.736 120.321 119.600 -0.024 0.000 2.568 285 M HA 0.054 4.562 4.480 0.047 0.000 0.226 285 M C -0.200 176.113 176.300 0.022 0.000 1.148 285 M CA 0.196 55.478 55.300 -0.031 0.000 1.007 285 M CB -0.436 32.098 32.600 -0.111 0.000 1.651 285 M HN -0.039 nan 8.290 nan 0.000 0.488 286 N N 1.264 119.991 118.700 0.044 0.000 2.716 286 N HA -0.185 4.582 4.740 0.047 0.000 0.250 286 N C 0.111 175.677 175.510 0.095 0.000 1.033 286 N CA 0.981 54.068 53.050 0.062 0.000 0.727 286 N CB -1.351 37.165 38.487 0.049 0.000 0.950 286 N HN 0.544 nan 8.380 nan 0.000 0.541 287 A N -0.646 122.261 122.820 0.144 0.000 2.610 287 A HA 0.394 4.742 4.320 0.047 0.000 0.290 287 A C 1.375 179.147 177.584 0.313 0.000 1.001 287 A CA -0.464 51.729 52.037 0.260 0.000 1.004 287 A CB 0.178 19.380 19.000 0.336 0.000 1.220 287 A HN 0.223 nan 8.150 nan 0.000 0.507 288 L N 0.094 121.401 121.223 0.140 0.000 2.275 288 L HA -0.199 4.169 4.340 0.047 0.000 0.215 288 L C 2.975 179.862 176.870 0.028 0.000 1.119 288 L CA 1.336 56.209 54.840 0.055 0.000 0.790 288 L CB -0.174 41.858 42.059 -0.045 0.000 0.919 288 L HN 0.749 nan 8.230 nan 0.000 0.443 289 Q N -0.248 119.513 119.800 -0.065 0.000 2.226 289 Q HA -0.229 4.139 4.340 0.047 0.000 0.204 289 Q C 1.090 176.958 176.000 -0.220 0.000 0.975 289 Q CA 1.557 57.245 55.803 -0.191 0.000 0.866 289 Q CB -0.513 28.034 28.738 -0.319 0.000 0.915 289 Q HN 0.603 nan 8.270 nan 0.000 0.440 290 H N -1.087 118.072 119.070 0.149 0.000 2.551 290 H HA 0.119 4.702 4.556 0.046 0.000 0.271 290 H C 1.117 176.448 175.328 0.005 0.000 0.984 290 H CA -0.156 55.983 56.048 0.152 0.000 1.164 290 H CB -0.092 29.839 29.762 0.282 0.000 1.437 290 H HN 0.202 nan 8.280 nan 0.000 0.550 291 F N 2.497 122.272 119.950 -0.291 0.000 2.084 291 F HA -0.112 4.442 4.527 0.046 0.000 0.296 291 F C 2.470 178.061 175.800 -0.349 0.000 1.111 291 F CA 1.606 59.146 58.000 -0.767 0.000 1.224 291 F CB -0.068 38.553 39.000 -0.631 0.000 0.991 291 F HN 0.087 nan 8.300 nan 0.000 0.471 292 E N 0.283 120.303 120.200 -0.301 0.000 2.070 292 E HA -0.266 4.112 4.350 0.047 0.000 0.197 292 E C 2.275 178.743 176.600 -0.220 0.000 1.004 292 E CA 1.325 57.541 56.400 -0.305 0.000 0.805 292 E CB -0.422 29.222 29.700 -0.093 0.000 0.744 292 E HN 0.454 nan 8.360 nan 0.000 0.451 293 A N 0.851 123.622 122.820 -0.082 0.000 1.873 293 A HA -0.236 4.112 4.320 0.047 0.000 0.218 293 A C 2.081 179.667 177.584 0.005 0.000 1.193 293 A CA 1.727 53.762 52.037 -0.003 0.000 0.629 293 A CB -1.190 17.866 19.000 0.094 0.000 0.826 293 A HN 0.565 nan 8.150 nan 0.000 0.447 294 F N 0.542 120.414 119.950 -0.130 0.000 2.161 294 F HA -0.264 4.290 4.527 0.045 0.000 0.300 294 F C 2.349 178.076 175.800 -0.121 0.000 1.089 294 F CA 1.783 59.742 58.000 -0.068 0.000 1.282 294 F CB -0.498 38.475 39.000 -0.046 0.000 1.010 294 F HN 0.320 nan 8.300 nan 0.000 0.485 295 C N -1.186 117.918 119.300 -0.326 0.000 2.486 295 C HA 0.042 4.530 4.460 0.047 0.000 0.279 295 C C 2.631 177.519 174.990 -0.171 0.000 1.302 295 C CA 1.334 60.133 59.018 -0.364 0.000 1.720 295 C CB -0.805 26.618 27.740 -0.528 0.000 2.030 295 C HN 0.555 nan 8.230 nan 0.000 0.490 296 S N -1.506 114.109 115.700 -0.141 0.000 2.651 296 S HA 0.205 4.703 4.470 0.047 0.000 0.259 296 S C 1.147 175.716 174.600 -0.052 0.000 1.073 296 S CA 0.161 58.305 58.200 -0.094 0.000 1.090 296 S CB 0.582 63.694 63.200 -0.145 0.000 1.042 296 S HN 0.339 nan 8.310 nan 0.000 0.581 297 V N 1.301 121.178 119.914 -0.062 0.000 3.177 297 V HA 0.138 4.286 4.120 0.047 0.000 0.219 297 V C 1.453 177.485 176.094 -0.104 0.000 1.344 297 V CA 0.266 62.529 62.300 -0.062 0.000 1.324 297 V CB -0.479 31.319 31.823 -0.041 0.000 1.165 297 V HN 0.200 nan 8.190 nan 0.000 0.510 298 N N 1.960 120.604 118.700 -0.094 0.000 2.104 298 N HA -0.116 4.652 4.740 0.047 0.000 0.190 298 N C 1.785 177.058 175.510 -0.394 0.000 1.024 298 N CA 1.861 54.852 53.050 -0.098 0.000 0.853 298 N CB -0.680 37.851 38.487 0.073 0.000 1.008 298 N HN 0.520 nan 8.380 nan 0.000 0.424 299 G N 1.774 110.088 108.800 -0.810 0.000 2.453 299 G HA2 -0.148 3.840 3.960 0.047 0.000 0.215 299 G HA3 -0.148 3.840 3.960 0.047 0.000 0.215 299 G C -0.759 173.384 174.900 -1.262 0.000 1.201 299 G CA 0.571 44.458 45.100 -2.022 0.000 0.784 299 G HN 0.316 nan 8.290 nan 0.000 0.545 300 P HA -0.167 nan 4.420 nan 0.000 0.216 300 P C 1.781 178.958 177.300 -0.205 0.000 1.154 300 P CA 1.723 64.687 63.100 -0.226 0.000 0.865 300 P CB -0.072 31.618 31.700 -0.016 0.000 0.789 301 Q N -2.025 117.656 119.800 -0.198 0.000 2.167 301 Q HA -0.173 4.195 4.340 0.047 0.000 0.202 301 Q C 1.920 177.850 176.000 -0.117 0.000 0.970 301 Q CA 1.201 56.930 55.803 -0.124 0.000 0.855 301 Q CB -0.548 28.138 28.738 -0.088 0.000 0.911 301 Q HN 0.144 nan 8.270 nan 0.000 0.438 302 F N -0.740 119.013 119.950 -0.328 0.000 2.149 302 F HA -0.113 4.442 4.527 0.047 0.000 0.294 302 F C 1.278 176.891 175.800 -0.311 0.000 1.095 302 F CA 1.121 58.941 58.000 -0.300 0.000 1.276 302 F CB -0.176 38.635 39.000 -0.315 0.000 1.023 302 F HN 0.077 nan 8.300 nan 0.000 0.480 303 Y N 0.780 120.857 120.300 -0.371 0.000 2.421 303 Y HA 0.123 4.701 4.550 0.046 0.000 0.292 303 Y C 1.901 177.671 175.900 -0.216 0.000 1.136 303 Y CA 0.920 58.837 58.100 -0.304 0.000 1.255 303 Y CB -0.744 37.510 38.460 -0.344 0.000 0.991 303 Y HN 0.215 nan 8.280 nan 0.000 0.552 304 G N 0.573 109.322 108.800 -0.084 0.000 2.248 304 G HA2 -0.251 3.736 3.960 0.047 0.000 0.263 304 G HA3 -0.251 3.736 3.960 0.047 0.000 0.263 304 G C -0.473 174.418 174.900 -0.015 0.000 1.082 304 G CA 0.027 45.086 45.100 -0.069 0.000 0.863 304 G HN 0.255 nan 8.290 nan 0.000 0.495 305 L N 0.226 121.450 121.223 0.001 0.000 2.319 305 L HA 0.678 5.046 4.340 0.047 0.000 0.267 305 L C -1.641 175.227 176.870 -0.003 0.000 1.011 305 L CA -2.562 52.289 54.840 0.019 0.000 0.818 305 L CB 2.047 44.155 42.059 0.082 0.000 1.316 305 L HN 0.008 nan 8.230 nan 0.000 0.432 306 P HA 0.127 nan 4.420 nan 0.000 0.275 306 P C -0.614 176.671 177.300 -0.024 0.000 1.227 306 P CA -0.245 62.840 63.100 -0.026 0.000 0.781 306 P CB 1.037 32.717 31.700 -0.035 0.000 0.906 307 V N 3.331 123.223 119.914 -0.037 0.000 2.775 307 V HA 0.039 4.187 4.120 0.047 0.000 0.299 307 V C 1.141 177.183 176.094 -0.086 0.000 1.062 307 V CA -0.450 61.820 62.300 -0.049 0.000 1.063 307 V CB -0.064 31.724 31.823 -0.057 0.000 0.994 307 V HN 0.571 nan 8.190 nan 0.000 0.483 308 N N 3.336 121.967 118.700 -0.115 0.000 2.454 308 N HA 0.005 4.773 4.740 0.047 0.000 0.254 308 N C 0.425 175.789 175.510 -0.243 0.000 1.228 308 N CA 0.040 52.991 53.050 -0.165 0.000 0.900 308 N CB 0.767 39.145 38.487 -0.181 0.000 1.089 308 N HN 0.829 nan 8.380 nan 0.000 0.449 309 D N -1.781 118.483 120.400 -0.227 0.000 2.369 309 D HA -0.027 4.641 4.640 0.047 0.000 0.211 309 D C 0.401 176.487 176.300 -0.357 0.000 1.077 309 D CA 0.003 53.856 54.000 -0.245 0.000 0.842 309 D CB -0.144 40.591 40.800 -0.108 0.000 0.947 309 D HN 0.453 nan 8.370 nan 0.000 0.509 310 T N -2.183 112.134 114.554 -0.396 0.000 2.948 310 T HA 0.663 5.041 4.350 0.047 0.000 0.285 310 T C -0.416 173.923 174.700 -0.602 0.000 1.019 310 T CA -0.830 61.076 62.100 -0.323 0.000 1.013 310 T CB 1.274 70.070 68.868 -0.120 0.000 1.117 310 T HN -0.089 nan 8.240 nan 0.000 0.533 311 F N 0.320 120.253 119.950 -0.028 0.000 2.563 311 F HA 0.669 5.224 4.527 0.046 0.000 0.316 311 F C 0.087 175.869 175.800 -0.030 0.000 1.076 311 F CA -1.401 56.581 58.000 -0.031 0.000 0.921 311 F CB 1.785 40.774 39.000 -0.019 0.000 1.209 311 F HN 0.741 nan 8.300 nan 0.000 0.462 312 I N -1.460 119.192 120.570 0.137 0.000 2.910 312 I HA 0.712 4.910 4.170 0.047 0.000 0.310 312 I C -1.116 175.061 176.117 0.101 0.000 1.043 312 I CA -0.785 60.561 61.300 0.076 0.000 1.053 312 I CB 2.372 40.368 38.000 -0.007 0.000 1.242 312 I HN 0.520 nan 8.210 nan 0.000 0.452 313 E N 3.093 123.345 120.200 0.087 0.000 2.195 313 E HA 0.622 5.000 4.350 0.047 0.000 0.271 313 E C -1.523 175.153 176.600 0.127 0.000 0.923 313 E CA -0.843 55.620 56.400 0.104 0.000 0.790 313 E CB 2.864 32.618 29.700 0.089 0.000 1.155 313 E HN 0.401 nan 8.360 nan 0.000 0.402 314 L N 1.820 123.151 121.223 0.180 0.000 2.342 314 L HA 0.489 4.857 4.340 0.047 0.000 0.271 314 L C -0.696 176.401 176.870 0.379 0.000 1.008 314 L CA -0.893 54.112 54.840 0.275 0.000 0.818 314 L CB 1.946 44.175 42.059 0.284 0.000 1.296 314 L HN 0.343 nan 8.230 nan 0.000 0.427 315 V N -0.199 119.918 119.914 0.337 0.000 2.735 315 V HA 0.586 4.734 4.120 0.047 0.000 0.310 315 V C 0.239 176.270 176.094 -0.105 0.000 1.061 315 V CA -0.875 61.512 62.300 0.145 0.000 0.913 315 V CB 1.770 33.624 31.823 0.052 0.000 1.005 315 V HN 0.733 nan 8.190 nan 0.000 0.428 316 R N 0.943 121.120 120.500 -0.539 0.000 2.547 316 R HA 0.260 4.628 4.340 0.047 0.000 0.258 316 R C 0.198 176.218 176.300 -0.466 0.000 1.115 316 R CA -0.089 55.426 56.100 -0.975 0.000 1.152 316 R CB 0.036 29.559 30.300 -1.295 0.000 1.221 316 R HN 0.871 nan 8.270 nan 0.000 0.539 317 E N 1.290 121.339 120.200 -0.251 0.000 2.290 317 E HA 0.004 4.382 4.350 0.047 0.000 0.277 317 E C -0.643 175.881 176.600 -0.127 0.000 1.035 317 E CA 0.053 56.363 56.400 -0.150 0.000 0.873 317 E CB 0.934 30.586 29.700 -0.079 0.000 1.029 317 E HN 0.245 nan 8.360 nan 0.000 0.419 318 E N 2.932 123.063 120.200 -0.115 0.000 2.376 318 E HA -0.011 4.367 4.350 0.047 0.000 0.266 318 E C -0.249 176.326 176.600 -0.042 0.000 1.009 318 E CA 0.458 56.809 56.400 -0.082 0.000 0.902 318 E CB 0.646 30.302 29.700 -0.073 0.000 0.972 318 E HN 0.334 nan 8.360 nan 0.000 0.439 319 Q N 2.084 121.871 119.800 -0.021 0.000 2.347 319 Q HA 0.196 4.564 4.340 0.047 0.000 0.271 319 Q C -0.839 175.162 176.000 0.002 0.000 1.064 319 Q CA -0.888 54.914 55.803 -0.001 0.000 0.800 319 Q CB 2.317 31.066 28.738 0.017 0.000 1.304 319 Q HN 0.390 nan 8.270 nan 0.000 0.438 320 Q N 1.581 121.384 119.800 0.004 0.000 2.304 320 Q HA 0.248 4.615 4.340 0.047 0.000 0.260 320 Q C -0.378 175.627 176.000 0.009 0.000 0.965 320 Q CA -0.047 55.758 55.803 0.002 0.000 0.898 320 Q CB 1.428 30.168 28.738 0.003 0.000 1.196 320 Q HN 0.388 nan 8.270 nan 0.000 0.402 321 V N 1.860 121.773 119.914 -0.003 0.000 2.686 321 V HA 0.304 4.452 4.120 0.047 0.000 0.295 321 V C 0.382 176.477 176.094 0.002 0.000 1.057 321 V CA -0.712 61.587 62.300 -0.003 0.000 1.012 321 V CB 1.346 33.151 31.823 -0.031 0.000 1.006 321 V HN 0.877 nan 8.190 nan 0.000 0.477 322 A N 3.159 125.989 122.820 0.017 0.000 2.511 322 A HA 0.195 4.543 4.320 0.047 0.000 0.242 322 A C 1.214 178.804 177.584 0.009 0.000 1.069 322 A CA -0.173 51.880 52.037 0.028 0.000 0.763 322 A CB 0.058 19.094 19.000 0.060 0.000 1.001 322 A HN 0.920 nan 8.150 nan 0.000 0.498 323 E N 0.637 120.842 120.200 0.009 0.000 2.106 323 E HA -0.067 4.311 4.350 0.047 0.000 0.192 323 E C 0.661 177.258 176.600 -0.005 0.000 0.984 323 E CA 1.578 57.974 56.400 -0.006 0.000 0.806 323 E CB -0.094 29.606 29.700 0.000 0.000 0.750 323 E HN 0.838 nan 8.360 nan 0.000 0.458 324 S N -0.910 114.804 115.700 0.023 0.000 2.587 324 S HA 0.576 5.074 4.470 0.047 0.000 0.269 324 S C -0.792 173.850 174.600 0.071 0.000 1.154 324 S CA -0.956 57.267 58.200 0.038 0.000 0.824 324 S CB 1.250 64.470 63.200 0.034 0.000 1.118 324 S HN 0.019 nan 8.310 nan 0.000 0.462 325 I N 1.461 122.083 120.570 0.088 0.000 2.474 325 I HA 0.650 4.847 4.170 0.047 0.000 0.294 325 I C 0.398 176.570 176.117 0.092 0.000 1.005 325 I CA -0.986 60.388 61.300 0.124 0.000 1.113 325 I CB 1.909 40.018 38.000 0.182 0.000 1.289 325 I HN 0.964 nan 8.210 nan 0.000 0.436 326 A N 7.434 130.309 122.820 0.092 0.000 2.454 326 A HA 0.611 4.959 4.320 0.047 0.000 0.260 326 A C -0.434 177.187 177.584 0.061 0.000 1.106 326 A CA -0.013 52.065 52.037 0.068 0.000 0.780 326 A CB 0.131 19.167 19.000 0.060 0.000 1.044 326 A HN 0.673 nan 8.150 nan 0.000 0.498 327 L N 1.830 123.083 121.223 0.050 0.000 2.332 327 L HA 0.347 4.715 4.340 0.047 0.000 0.269 327 L C 1.650 178.544 176.870 0.040 0.000 1.016 327 L CA -0.750 54.115 54.840 0.042 0.000 0.809 327 L CB 1.653 43.736 42.059 0.040 0.000 1.280 327 L HN 0.890 nan 8.230 nan 0.000 0.447 328 T N -0.848 113.726 114.554 0.035 0.000 2.624 328 T HA -0.137 4.240 4.350 0.047 0.000 0.268 328 T C 0.006 174.723 174.700 0.029 0.000 1.041 328 T CA 1.337 63.454 62.100 0.029 0.000 1.159 328 T CB -0.181 68.703 68.868 0.027 0.000 0.863 328 T HN 0.479 nan 8.240 nan 0.000 0.434 329 D N 0.270 120.692 120.400 0.037 0.000 2.498 329 D HA 0.547 5.215 4.640 0.047 0.000 0.247 329 D C -0.097 176.241 176.300 0.064 0.000 1.070 329 D CA -0.341 53.679 54.000 0.033 0.000 0.842 329 D CB 1.604 42.414 40.800 0.017 0.000 1.361 329 D HN 0.082 nan 8.370 nan 0.000 0.484 330 D N -0.607 119.829 120.400 0.059 0.000 3.856 330 D HA -0.176 4.492 4.640 0.047 0.000 0.276 330 D C -0.768 175.586 176.300 0.090 0.000 2.073 330 D CA 1.534 55.598 54.000 0.106 0.000 1.163 330 D CB -0.366 40.586 40.800 0.253 0.000 0.937 330 D HN 0.486 nan 8.370 nan 0.000 1.140 331 T N -2.059 112.556 114.554 0.102 0.000 2.812 331 T HA 0.684 5.062 4.350 0.047 0.000 0.294 331 T C -0.559 174.180 174.700 0.064 0.000 1.159 331 T CA -1.022 61.122 62.100 0.073 0.000 1.008 331 T CB 0.930 69.838 68.868 0.067 0.000 1.289 331 T HN 0.449 nan 8.240 nan 0.000 0.514 332 L N 1.787 123.034 121.223 0.040 0.000 2.305 332 L HA 0.560 4.928 4.340 0.047 0.000 0.284 332 L C -0.636 176.272 176.870 0.063 0.000 1.013 332 L CA -1.249 53.605 54.840 0.023 0.000 0.819 332 L CB 1.949 43.946 42.059 -0.104 0.000 1.227 332 L HN 0.548 nan 8.230 nan 0.000 0.417 333 V N 5.583 125.532 119.914 0.058 0.000 2.389 333 V HA 0.235 4.383 4.120 0.047 0.000 0.264 333 V C -1.732 174.395 176.094 0.056 0.000 1.049 333 V CA -1.319 60.947 62.300 -0.056 0.000 0.932 333 V CB 0.665 32.230 31.823 -0.429 0.000 1.011 333 V HN 0.595 nan 8.190 nan 0.000 0.475 334 P HA 0.167 nan 4.420 nan 0.000 0.276 334 P C -0.409 176.962 177.300 0.119 0.000 1.252 334 P CA -0.630 62.565 63.100 0.158 0.000 0.802 334 P CB 0.715 32.434 31.700 0.032 0.000 1.035 335 F N 3.090 123.026 119.950 -0.024 0.000 2.602 335 F HA 0.051 4.603 4.527 0.042 0.000 0.385 335 F C 1.085 176.881 175.800 -0.006 0.000 1.063 335 F CA 0.215 58.215 58.000 -0.001 0.000 1.233 335 F CB -0.682 38.303 39.000 -0.026 0.000 1.067 335 F HN 0.227 nan 8.300 nan 0.000 0.564 336 L N 4.413 125.352 121.223 -0.474 0.000 3.548 336 L HA -0.232 4.136 4.340 0.047 0.000 0.443 336 L C 0.301 177.068 176.870 -0.173 0.000 1.286 336 L CA 0.175 54.784 54.840 -0.384 0.000 0.863 336 L CB -2.261 39.522 42.059 -0.461 0.000 1.734 336 L HN 0.830 nan 8.230 nan 0.000 0.873 337 A N 0.272 123.016 122.820 -0.126 0.000 2.492 337 A HA 0.512 4.860 4.320 0.047 0.000 0.254 337 A C 1.597 179.141 177.584 -0.067 0.000 1.091 337 A CA 0.931 52.918 52.037 -0.083 0.000 0.768 337 A CB 0.561 19.504 19.000 -0.095 0.000 1.028 337 A HN 1.552 nan 8.150 nan 0.000 0.498 338 G N 1.473 110.247 108.800 -0.043 0.000 2.184 338 G HA2 -0.203 3.785 3.960 0.047 0.000 0.264 338 G HA3 -0.203 3.785 3.960 0.047 0.000 0.264 338 G C 0.149 175.029 174.900 -0.032 0.000 0.975 338 G CA 0.532 45.614 45.100 -0.030 0.000 0.642 338 G HN 0.792 nan 8.290 nan 0.000 0.536 339 E N 0.685 120.856 120.200 -0.048 0.000 2.345 339 E HA 0.465 4.843 4.350 0.047 0.000 0.259 339 E C 0.197 176.777 176.600 -0.033 0.000 1.117 339 E CA 0.036 56.409 56.400 -0.045 0.000 0.913 339 E CB 0.711 30.369 29.700 -0.070 0.000 1.057 339 E HN 0.191 nan 8.360 nan 0.000 0.432 340 T N 0.814 115.353 114.554 -0.025 0.000 2.845 340 T HA 0.388 4.766 4.350 0.047 0.000 0.288 340 T C 0.091 174.779 174.700 -0.019 0.000 0.980 340 T CA -0.723 61.365 62.100 -0.020 0.000 1.071 340 T CB 0.866 69.723 68.868 -0.019 0.000 0.941 340 T HN 0.328 nan 8.240 nan 0.000 0.487 341 V N 1.747 121.655 119.914 -0.010 0.000 2.769 341 V HA 0.570 4.717 4.120 0.047 0.000 0.312 341 V C 0.826 176.919 176.094 -0.002 0.000 1.061 341 V CA -1.108 61.197 62.300 0.010 0.000 0.931 341 V CB 1.930 33.775 31.823 0.037 0.000 1.010 341 V HN 0.780 nan 8.190 nan 0.000 0.433 342 R N 1.590 122.092 120.500 0.004 0.000 2.073 342 R HA 0.136 4.504 4.340 0.047 0.000 0.229 342 R C -0.292 175.861 176.300 -0.244 0.000 1.120 342 R CA 1.332 57.357 56.100 -0.125 0.000 0.967 342 R CB 0.106 30.339 30.300 -0.113 0.000 0.862 342 R HN 0.715 nan 8.270 nan 0.000 0.436 343 W N 0.072 121.369 121.300 -0.005 0.000 2.570 343 W HA 0.422 5.109 4.660 0.045 0.000 0.337 343 W C -0.391 176.143 176.519 0.024 0.000 1.067 343 W CA -0.306 57.041 57.345 0.004 0.000 1.229 343 W CB 1.815 31.272 29.460 -0.006 0.000 1.355 343 W HN -0.198 nan 8.180 nan 0.000 0.555 344 S N 0.307 116.182 115.700 0.292 0.000 2.570 344 S HA 0.492 4.990 4.470 0.047 0.000 0.270 344 S C -1.046 173.667 174.600 0.187 0.000 1.149 344 S CA -0.931 57.383 58.200 0.189 0.000 0.837 344 S CB 1.331 64.594 63.200 0.106 0.000 1.124 344 S HN 0.154 nan 8.310 nan 0.000 0.465 345 V N 2.359 122.355 119.914 0.137 0.000 2.686 345 V HA 0.292 4.440 4.120 0.047 0.000 0.295 345 V C 0.782 176.928 176.094 0.086 0.000 1.055 345 V CA -0.259 62.104 62.300 0.106 0.000 1.050 345 V CB 0.986 32.848 31.823 0.064 0.000 0.984 345 V HN 0.821 nan 8.190 nan 0.000 0.482 346 K N 0.000 120.447 120.400 0.079 0.000 2.780 346 K HA 0.000 4.348 4.320 0.047 0.000 0.191 346 K CA 0.000 56.324 56.287 0.062 0.000 0.838 346 K CB 0.000 32.536 32.500 0.060 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543