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 2z29_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANAATNSS 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 0.000 174.575 174.600 -0.042 0.000 1.055 4 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 4 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 5 Q N 0.733 120.493 119.800 -0.067 0.000 2.299 5 Q HA 0.649 4.989 4.340 -0.000 0.000 0.246 5 Q C -1.254 174.827 176.000 0.136 0.000 0.935 5 Q CA -0.546 55.273 55.803 0.027 0.000 0.887 5 Q CB 1.086 29.854 28.738 0.049 0.000 1.223 5 Q HN 0.685 nan 8.270 nan 0.000 0.439 6 V N 4.663 124.699 119.914 0.204 0.000 2.656 6 V HA 0.421 4.541 4.120 -0.000 0.000 0.307 6 V C -0.583 175.646 176.094 0.225 0.000 1.051 6 V CA -0.741 61.701 62.300 0.238 0.000 0.893 6 V CB 1.835 33.733 31.823 0.126 0.000 0.999 6 V HN 0.725 nan 8.190 nan 0.000 0.426 7 L N 4.481 125.828 121.223 0.207 0.000 2.319 7 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 7 L C -0.173 176.757 176.870 0.101 0.000 1.005 7 L CA -0.393 54.487 54.840 0.067 0.000 0.828 7 L CB 1.628 43.589 42.059 -0.163 0.000 1.227 7 L HN 0.578 nan 8.230 nan 0.000 0.415 8 K N 5.701 126.159 120.400 0.096 0.000 2.235 8 K HA 0.681 5.001 4.320 -0.000 0.000 0.266 8 K C -0.954 175.745 176.600 0.165 0.000 0.980 8 K CA -0.513 55.842 56.287 0.113 0.000 0.849 8 K CB 1.263 33.788 32.500 0.043 0.000 1.098 8 K HN 0.600 nan 8.250 nan 0.000 0.445 9 I N -0.091 120.601 120.570 0.205 0.000 2.828 9 I HA 0.511 4.681 4.170 -0.000 0.000 0.302 9 I C -0.532 175.686 176.117 0.167 0.000 1.101 9 I CA -1.442 59.957 61.300 0.165 0.000 1.031 9 I CB 1.892 39.897 38.000 0.007 0.000 1.231 9 I HN 0.441 nan 8.210 nan 0.000 0.427 10 R N 2.472 122.961 120.500 -0.017 0.000 2.638 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.268 10 R C 0.213 176.368 176.300 -0.241 0.000 1.006 10 R CA -0.154 55.709 56.100 -0.395 0.000 1.088 10 R CB 0.254 30.336 30.300 -0.363 0.000 0.950 10 R HN 0.576 nan 8.270 nan 0.000 0.419 11 R N 4.352 124.688 120.500 -0.273 0.000 2.504 11 R HA -0.019 4.321 4.340 -0.000 0.000 0.291 11 R C -1.932 174.275 176.300 -0.155 0.000 0.974 11 R CA -0.820 55.170 56.100 -0.183 0.000 1.077 11 R CB 0.336 30.537 30.300 -0.164 0.000 0.926 11 R HN 0.401 nan 8.270 nan 0.000 0.407 12 P HA 0.155 nan 4.420 nan 0.000 0.279 12 P C -1.163 176.167 177.300 0.051 0.000 1.282 12 P CA -0.163 62.898 63.100 -0.065 0.000 0.788 12 P CB 0.965 32.616 31.700 -0.082 0.000 1.139 13 D N -0.887 119.558 120.400 0.075 0.000 2.581 13 D HA 0.232 4.872 4.640 -0.000 0.000 0.232 13 D C -1.174 174.890 176.300 -0.394 0.000 1.143 13 D CA 0.010 53.897 54.000 -0.190 0.000 0.881 13 D CB 1.857 42.247 40.800 -0.683 0.000 1.500 13 D HN 0.301 nan 8.370 nan 0.000 0.458 14 D N 0.510 120.493 120.400 -0.696 0.000 2.441 14 D HA 0.186 4.826 4.640 -0.000 0.000 0.231 14 D C -0.305 175.641 176.300 -0.590 0.000 1.073 14 D CA -0.571 53.048 54.000 -0.636 0.000 0.850 14 D CB 0.363 40.691 40.800 -0.787 0.000 1.062 14 D HN 0.364 nan 8.370 nan 0.000 0.524 15 W N 1.992 123.271 121.300 -0.035 0.000 3.345 15 W HA 0.152 4.812 4.660 -0.000 0.000 0.282 15 W C 0.594 177.184 176.519 0.118 0.000 1.302 15 W CA -0.352 57.007 57.345 0.024 0.000 1.724 15 W CB -0.040 29.532 29.460 0.187 0.000 1.104 15 W HN 0.496 nan 8.180 nan 0.000 0.694 16 H N 0.152 119.267 119.070 0.076 0.000 3.287 16 H HA 0.385 4.941 4.556 -0.000 0.000 0.329 16 H C -1.691 173.627 175.328 -0.017 0.000 1.130 16 H CA -0.872 55.205 56.048 0.049 0.000 1.593 16 H CB 0.533 30.355 29.762 0.101 0.000 1.916 16 H HN -0.122 nan 8.280 nan 0.000 0.503 17 L N 4.666 125.918 121.223 0.049 0.000 2.431 17 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 17 L C -1.520 175.276 176.870 -0.124 0.000 0.978 17 L CA -0.480 54.381 54.840 0.035 0.000 0.822 17 L CB 1.714 43.771 42.059 -0.003 0.000 1.310 17 L HN 0.686 nan 8.230 nan 0.000 0.409 18 H N 6.661 125.858 119.070 0.212 0.000 2.541 18 H HA 0.395 4.951 4.556 -0.000 0.000 0.316 18 H C 0.176 175.606 175.328 0.170 0.000 1.043 18 H CA -0.312 55.854 56.048 0.196 0.000 1.232 18 H CB 2.101 31.971 29.762 0.181 0.000 1.406 18 H HN 0.649 nan 8.280 nan 0.000 0.469 19 L N 2.265 123.647 121.223 0.264 0.000 2.616 19 L HA 0.060 4.400 4.340 -0.000 0.000 0.229 19 L C 0.640 177.649 176.870 0.231 0.000 1.110 19 L CA 0.001 54.974 54.840 0.223 0.000 0.884 19 L CB 0.176 42.340 42.059 0.175 0.000 1.115 19 L HN 0.524 nan 8.230 nan 0.000 0.481 20 R N 0.481 121.134 120.500 0.254 0.000 3.840 20 R HA -0.220 4.120 4.340 -0.000 0.000 0.475 20 R C -0.362 176.068 176.300 0.217 0.000 0.241 20 R CA 1.241 57.440 56.100 0.166 0.000 1.492 20 R CB -1.283 29.056 30.300 0.065 0.000 1.021 20 R HN 0.207 nan 8.270 nan 0.000 0.556 21 D N -1.628 118.850 120.400 0.130 0.000 2.677 21 D HA 0.562 5.202 4.640 -0.000 0.000 0.298 21 D C 0.674 177.032 176.300 0.096 0.000 1.250 21 D CA 1.113 55.200 54.000 0.146 0.000 0.888 21 D CB 1.168 41.988 40.800 0.034 0.000 1.397 21 D HN 0.755 nan 8.370 nan 0.000 0.461 22 G N 0.881 109.737 108.800 0.093 0.000 2.596 22 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.295 22 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.295 22 G C 0.710 175.645 174.900 0.059 0.000 1.240 22 G CA 0.856 45.994 45.100 0.064 0.000 0.985 22 G HN 0.570 nan 8.290 nan 0.000 0.555 23 D N -0.289 120.138 120.400 0.044 0.000 2.144 23 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 23 D C 2.457 178.777 176.300 0.034 0.000 0.984 23 D CA 1.846 55.868 54.000 0.037 0.000 0.834 23 D CB -0.258 40.561 40.800 0.031 0.000 0.955 23 D HN 0.407 nan 8.370 nan 0.000 0.465 24 M N 0.540 120.156 119.600 0.027 0.000 2.086 24 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 24 M C 1.994 178.309 176.300 0.024 0.000 1.067 24 M CA 1.195 56.498 55.300 0.004 0.000 1.116 24 M CB -0.346 32.244 32.600 -0.017 0.000 1.348 24 M HN 0.097 nan 8.290 nan 0.000 0.407 25 L N 0.019 121.280 121.223 0.063 0.000 2.021 25 L HA -0.336 4.004 4.340 -0.000 0.000 0.215 25 L C 2.100 179.014 176.870 0.073 0.000 1.074 25 L CA 1.995 56.891 54.840 0.093 0.000 0.760 25 L CB -0.494 41.651 42.059 0.142 0.000 0.889 25 L HN 0.363 nan 8.230 nan 0.000 0.433 26 K N -0.913 119.524 120.400 0.061 0.000 2.103 26 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 26 K C 1.878 178.512 176.600 0.057 0.000 1.048 26 K CA 1.998 58.314 56.287 0.048 0.000 0.930 26 K CB -0.267 32.257 32.500 0.039 0.000 0.716 26 K HN 0.456 nan 8.250 nan 0.000 0.444 27 T N 0.694 115.288 114.554 0.067 0.000 2.812 27 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 27 T C 2.017 176.845 174.700 0.213 0.000 1.042 27 T CA 1.475 63.641 62.100 0.110 0.000 1.140 27 T CB -0.060 68.848 68.868 0.067 0.000 0.870 27 T HN 0.207 nan 8.240 nan 0.000 0.445 28 V N -0.629 119.386 119.914 0.167 0.000 2.878 28 V HA 0.109 4.228 4.120 -0.000 0.000 0.250 28 V C 2.335 178.623 176.094 0.324 0.000 1.075 28 V CA 0.440 62.928 62.300 0.313 0.000 1.096 28 V CB -0.999 30.900 31.823 0.128 0.000 0.724 28 V HN 0.236 nan 8.190 nan 0.000 0.467 29 V N 1.223 121.222 119.914 0.142 0.000 2.282 29 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 29 V C 0.477 176.553 176.094 -0.031 0.000 1.057 29 V CA 3.118 65.426 62.300 0.013 0.000 1.032 29 V CB -1.714 30.092 31.823 -0.029 0.000 0.645 29 V HN 0.499 nan 8.190 nan 0.000 0.447 30 P HA -0.174 nan 4.420 nan 0.000 0.218 30 P C 1.213 178.457 177.300 -0.093 0.000 1.146 30 P CA 1.539 64.606 63.100 -0.054 0.000 0.813 30 P CB -0.134 31.473 31.700 -0.156 0.000 0.778 31 Y N -1.277 119.075 120.300 0.086 0.000 2.352 31 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 31 Y C 2.399 178.339 175.900 0.065 0.000 1.136 31 Y CA 1.419 59.573 58.100 0.091 0.000 1.227 31 Y CB -1.096 37.452 38.460 0.146 0.000 0.991 31 Y HN -0.042 nan 8.280 nan 0.000 0.545 32 T N -1.235 113.396 114.554 0.128 0.000 2.852 32 T HA -0.129 4.220 4.350 -0.000 0.000 0.256 32 T C 2.121 176.756 174.700 -0.109 0.000 1.038 32 T CA 1.439 63.566 62.100 0.046 0.000 1.141 32 T CB -0.420 68.349 68.868 -0.165 0.000 0.869 32 T HN 0.440 nan 8.240 nan 0.000 0.439 33 S N 2.395 117.878 115.700 -0.362 0.000 2.447 33 S HA -0.132 4.337 4.470 -0.000 0.000 0.233 33 S C 1.942 176.387 174.600 -0.257 0.000 1.006 33 S CA 1.139 59.138 58.200 -0.336 0.000 0.957 33 S CB -0.503 62.579 63.200 -0.197 0.000 0.773 33 S HN 0.801 nan 8.310 nan 0.000 0.507 34 E N 1.087 121.058 120.200 -0.382 0.000 2.208 34 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 34 E C 1.795 178.177 176.600 -0.363 0.000 0.988 34 E CA 1.032 57.013 56.400 -0.697 0.000 0.828 34 E CB -0.333 29.118 29.700 -0.415 0.000 0.763 34 E HN 0.661 nan 8.360 nan 0.000 0.478 35 I N -0.983 119.449 120.570 -0.230 0.000 3.443 35 I HA 0.087 4.257 4.170 -0.000 0.000 0.277 35 I C 0.256 176.152 176.117 -0.368 0.000 1.169 35 I CA -0.199 60.905 61.300 -0.326 0.000 1.419 35 I CB 0.327 38.038 38.000 -0.481 0.000 1.331 35 I HN -0.057 nan 8.210 nan 0.000 0.458 36 Y N 0.824 121.104 120.300 -0.033 0.000 2.334 36 Y HA 0.419 4.969 4.550 -0.000 0.000 0.328 36 Y C 1.373 177.318 175.900 0.075 0.000 1.130 36 Y CA -0.408 57.688 58.100 -0.005 0.000 1.163 36 Y CB 1.227 39.686 38.460 -0.003 0.000 1.207 36 Y HN -0.085 nan 8.280 nan 0.000 0.471 37 G N 2.486 111.350 108.800 0.106 0.000 2.394 37 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.215 37 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.215 37 G C 0.351 175.204 174.900 -0.079 0.000 1.165 37 G CA 0.301 45.412 45.100 0.018 0.000 0.784 37 G HN 0.520 nan 8.290 nan 0.000 0.535 38 R N -1.444 118.953 120.500 -0.172 0.000 2.774 38 R HA 0.695 5.034 4.340 -0.000 0.000 0.272 38 R C -1.446 174.620 176.300 -0.391 0.000 1.000 38 R CA -0.481 55.363 56.100 -0.427 0.000 0.906 38 R CB 2.254 32.255 30.300 -0.499 0.000 1.227 38 R HN 0.214 nan 8.270 nan 0.000 0.468 39 A N 1.833 124.404 122.820 -0.415 0.000 2.488 39 A HA 0.473 4.793 4.320 -0.000 0.000 0.298 39 A C -0.989 176.409 177.584 -0.309 0.000 1.044 39 A CA -0.717 51.121 52.037 -0.331 0.000 0.693 39 A CB 1.162 20.171 19.000 0.015 0.000 1.272 39 A HN 0.505 nan 8.150 nan 0.000 0.402 40 I N 2.980 123.370 120.570 -0.301 0.000 2.494 40 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 40 I C -0.059 176.006 176.117 -0.087 0.000 1.106 40 I CA 0.289 61.511 61.300 -0.131 0.000 1.369 40 I CB 0.488 38.482 38.000 -0.010 0.000 1.410 40 I HN 0.295 nan 8.210 nan 0.000 0.523 41 V N 7.821 127.709 119.914 -0.043 0.000 2.368 41 V HA 0.215 4.335 4.120 -0.000 0.000 0.266 41 V C 0.776 176.895 176.094 0.041 0.000 1.045 41 V CA -0.674 61.628 62.300 0.004 0.000 0.899 41 V CB 1.025 32.853 31.823 0.008 0.000 1.006 41 V HN 0.566 nan 8.190 nan 0.000 0.470 42 M N 7.918 127.483 119.600 -0.059 0.000 2.245 42 M HA 0.255 4.735 4.480 -0.000 0.000 0.330 42 M C -1.502 174.916 176.300 0.198 0.000 1.098 42 M CA -2.148 53.125 55.300 -0.046 0.000 1.172 42 M CB 0.524 32.918 32.600 -0.344 0.000 1.467 42 M HN 0.330 nan 8.290 nan 0.000 0.454 43 P HA 0.099 nan 4.420 nan 0.000 0.269 43 P C -0.353 177.172 177.300 0.376 0.000 1.478 43 P CA 0.066 63.353 63.100 0.313 0.000 1.045 43 P CB -0.311 31.568 31.700 0.299 0.000 1.512 44 N N 1.223 120.161 118.700 0.397 0.000 3.091 44 N HA 0.055 4.795 4.740 -0.000 0.000 0.301 44 N C 0.056 175.653 175.510 0.145 0.000 1.325 44 N CA -0.106 53.149 53.050 0.342 0.000 1.143 44 N CB -0.742 37.865 38.487 0.200 0.000 1.450 44 N HN 0.165 nan 8.380 nan 0.000 0.542 45 L N -0.222 121.028 121.223 0.044 0.000 2.479 45 L HA 0.477 4.817 4.340 -0.000 0.000 0.248 45 L C 0.622 177.451 176.870 -0.069 0.000 1.205 45 L CA -0.963 53.842 54.840 -0.059 0.000 0.817 45 L CB 0.378 42.313 42.059 -0.207 0.000 1.162 45 L HN 0.268 nan 8.230 nan 0.000 0.486 46 A N 1.530 124.314 122.820 -0.060 0.000 2.399 46 A HA 0.633 4.953 4.320 -0.000 0.000 0.327 46 A C -2.080 175.478 177.584 -0.043 0.000 1.367 46 A CA -1.009 51.005 52.037 -0.038 0.000 0.842 46 A CB -0.301 18.701 19.000 0.003 0.000 1.142 46 A HN 0.539 nan 8.150 nan 0.000 0.495 47 P HA 0.600 nan 4.420 nan 0.000 0.280 47 P C -2.993 174.169 177.300 -0.229 0.000 1.272 47 P CA -1.601 61.398 63.100 -0.168 0.000 0.819 47 P CB 0.448 32.037 31.700 -0.185 0.000 1.122 48 P HA 0.044 nan 4.420 nan 0.000 0.274 48 P C -0.390 176.823 177.300 -0.145 0.000 1.237 48 P CA -0.164 62.767 63.100 -0.282 0.000 0.793 48 P CB 0.448 31.736 31.700 -0.687 0.000 0.977 49 V N 2.316 122.233 119.914 0.006 0.000 2.370 49 V HA 0.113 4.233 4.120 -0.000 0.000 0.257 49 V C 1.473 177.646 176.094 0.133 0.000 1.064 49 V CA 0.758 63.113 62.300 0.093 0.000 0.975 49 V CB -0.435 31.500 31.823 0.187 0.000 1.067 49 V HN 0.816 nan 8.190 nan 0.000 0.485 50 T N -0.504 114.106 114.554 0.094 0.000 3.111 50 T HA 0.228 4.578 4.350 -0.000 0.000 0.284 50 T C 0.401 175.197 174.700 0.161 0.000 0.983 50 T CA 0.316 62.464 62.100 0.080 0.000 0.900 50 T CB 0.306 69.169 68.868 -0.008 0.000 1.132 50 T HN 0.679 nan 8.240 nan 0.000 0.531 51 T N -1.889 112.823 114.554 0.263 0.000 2.883 51 T HA 0.599 4.949 4.350 -0.000 0.000 0.301 51 T C 1.044 175.936 174.700 0.319 0.000 1.158 51 T CA -0.469 61.796 62.100 0.276 0.000 1.007 51 T CB 1.647 70.595 68.868 0.133 0.000 1.186 51 T HN -0.196 nan 8.240 nan 0.000 0.499 52 V N 0.927 120.931 119.914 0.151 0.000 2.295 52 V HA -0.130 3.989 4.120 -0.000 0.000 0.246 52 V C 2.783 178.834 176.094 -0.071 0.000 1.049 52 V CA 2.375 64.594 62.300 -0.134 0.000 1.024 52 V CB -0.917 30.824 31.823 -0.137 0.000 0.648 52 V HN 1.081 nan 8.190 nan 0.000 0.447 53 E N 0.370 120.571 120.200 0.001 0.000 2.058 53 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 53 E C 2.230 178.852 176.600 0.036 0.000 0.997 53 E CA 1.538 57.944 56.400 0.010 0.000 0.801 53 E CB -0.258 29.455 29.700 0.021 0.000 0.746 53 E HN 0.563 nan 8.360 nan 0.000 0.450 54 A N 1.018 123.879 122.820 0.068 0.000 1.933 54 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 54 A C 2.365 180.035 177.584 0.144 0.000 1.175 54 A CA 1.831 53.922 52.037 0.091 0.000 0.628 54 A CB -0.708 18.344 19.000 0.086 0.000 0.814 54 A HN 0.427 nan 8.150 nan 0.000 0.444 55 A N -0.674 122.238 122.820 0.154 0.000 1.930 55 A HA 0.068 4.387 4.320 -0.000 0.000 0.217 55 A C 2.210 179.848 177.584 0.090 0.000 1.175 55 A CA 1.597 53.745 52.037 0.185 0.000 0.627 55 A CB -0.807 18.271 19.000 0.130 0.000 0.815 55 A HN 0.351 nan 8.150 nan 0.000 0.443 56 V N -0.082 119.837 119.914 0.007 0.000 2.295 56 V HA -0.248 3.871 4.120 -0.000 0.000 0.246 56 V C 3.061 179.176 176.094 0.035 0.000 1.049 56 V CA 1.975 64.269 62.300 -0.010 0.000 1.024 56 V CB -1.205 30.596 31.823 -0.037 0.000 0.648 56 V HN 0.605 nan 8.190 nan 0.000 0.447 57 A N -0.935 121.925 122.820 0.067 0.000 1.902 57 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 57 A C 2.212 179.889 177.584 0.154 0.000 1.181 57 A CA 2.010 54.099 52.037 0.087 0.000 0.623 57 A CB -0.789 18.258 19.000 0.080 0.000 0.818 57 A HN 0.590 nan 8.150 nan 0.000 0.443 58 Y N 0.620 120.940 120.300 0.035 0.000 2.181 58 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 58 Y C 2.459 178.389 175.900 0.049 0.000 1.146 58 Y CA 1.869 59.999 58.100 0.050 0.000 1.164 58 Y CB -0.683 37.820 38.460 0.071 0.000 0.982 58 Y HN 0.367 nan 8.280 nan 0.000 0.515 59 R N -0.189 120.307 120.500 -0.007 0.000 2.103 59 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 59 R C 2.328 178.590 176.300 -0.063 0.000 1.142 59 R CA 2.013 58.047 56.100 -0.110 0.000 0.960 59 R CB -0.303 29.956 30.300 -0.069 0.000 0.858 59 R HN 0.327 nan 8.270 nan 0.000 0.439 60 Q N 0.502 120.298 119.800 -0.008 0.000 2.119 60 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 60 Q C 1.908 177.919 176.000 0.019 0.000 0.972 60 Q CA 1.675 57.481 55.803 0.004 0.000 0.847 60 Q CB -0.008 28.739 28.738 0.015 0.000 0.903 60 Q HN 0.310 nan 8.270 nan 0.000 0.433 61 R N -0.416 120.113 120.500 0.048 0.000 2.096 61 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 61 R C 2.307 178.629 176.300 0.037 0.000 1.127 61 R CA 1.557 57.699 56.100 0.070 0.000 0.968 61 R CB -0.427 29.966 30.300 0.154 0.000 0.861 61 R HN 0.349 nan 8.270 nan 0.000 0.440 62 I N 0.829 121.382 120.570 -0.028 0.000 2.179 62 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 62 I C 2.284 178.424 176.117 0.039 0.000 1.088 62 I CA 1.312 62.595 61.300 -0.027 0.000 1.357 62 I CB -0.287 37.644 38.000 -0.116 0.000 1.051 62 I HN 0.132 nan 8.210 nan 0.000 0.409 63 L N 0.298 121.537 121.223 0.027 0.000 2.042 63 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 63 L C 2.166 179.055 176.870 0.032 0.000 1.076 63 L CA 1.257 56.124 54.840 0.044 0.000 0.749 63 L CB -0.780 41.286 42.059 0.011 0.000 0.893 63 L HN 0.277 nan 8.230 nan 0.000 0.432 64 D N 0.292 120.704 120.400 0.021 0.000 2.158 64 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 64 D C 2.016 178.322 176.300 0.010 0.000 0.995 64 D CA 1.611 55.620 54.000 0.015 0.000 0.846 64 D CB 0.025 40.837 40.800 0.021 0.000 0.941 64 D HN 0.366 nan 8.370 nan 0.000 0.456 65 A N 0.129 122.959 122.820 0.017 0.000 2.218 65 A HA 0.141 4.461 4.320 -0.000 0.000 0.209 65 A C 0.884 178.457 177.584 -0.017 0.000 1.168 65 A CA -0.121 51.920 52.037 0.006 0.000 0.804 65 A CB 0.318 19.331 19.000 0.022 0.000 0.834 65 A HN 0.023 nan 8.150 nan 0.000 0.482 66 V N 2.516 122.428 119.914 -0.004 0.000 2.470 66 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 66 V C -2.182 173.838 176.094 -0.124 0.000 1.040 66 V CA -1.323 60.962 62.300 -0.024 0.000 1.008 66 V CB 0.551 32.427 31.823 0.089 0.000 0.990 66 V HN 0.267 nan 8.190 nan 0.000 0.477 67 P HA 0.138 nan 4.420 nan 0.000 0.266 67 P C -0.088 176.988 177.300 -0.373 0.000 1.195 67 P CA -0.035 62.816 63.100 -0.414 0.000 0.768 67 P CB 0.407 31.667 31.700 -0.733 0.000 0.838 68 A N 3.033 125.731 122.820 -0.203 0.000 2.591 68 A HA 0.321 4.640 4.320 -0.000 0.000 0.244 68 A C 1.642 179.179 177.584 -0.078 0.000 1.031 68 A CA 0.959 52.932 52.037 -0.107 0.000 0.767 68 A CB -1.482 17.478 19.000 -0.066 0.000 0.942 68 A HN 0.937 nan 8.150 nan 0.000 0.514 69 G N 1.779 110.579 108.800 -0.001 0.000 2.225 69 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.254 69 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.254 69 G C 0.189 175.196 174.900 0.178 0.000 0.988 69 G CA 0.561 45.703 45.100 0.070 0.000 0.625 69 G HN 1.139 nan 8.290 nan 0.000 0.527 70 H N 0.950 120.029 119.070 0.016 0.000 2.722 70 H HA 0.361 4.917 4.556 -0.000 0.000 0.328 70 H C -0.601 174.765 175.328 0.062 0.000 1.067 70 H CA -0.104 55.963 56.048 0.032 0.000 1.447 70 H CB 1.183 30.960 29.762 0.024 0.000 1.469 70 H HN 0.142 nan 8.280 nan 0.000 0.544 71 D N 4.390 124.888 120.400 0.163 0.000 2.479 71 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 71 D C -1.327 175.062 176.300 0.149 0.000 1.131 71 D CA -0.326 53.739 54.000 0.108 0.000 0.916 71 D CB -0.485 40.339 40.800 0.041 0.000 1.022 71 D HN 0.234 nan 8.370 nan 0.000 0.515 72 F N 2.080 122.033 119.950 0.006 0.000 2.547 72 F HA 0.504 5.031 4.527 -0.000 0.000 0.316 72 F C -1.075 174.701 175.800 -0.041 0.000 1.121 72 F CA -0.583 57.409 58.000 -0.014 0.000 0.911 72 F CB 2.066 41.080 39.000 0.024 0.000 1.179 72 F HN -0.049 nan 8.300 nan 0.000 0.443 73 T N 7.688 121.660 114.554 -0.970 0.000 2.815 73 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 73 T C -2.880 171.179 174.700 -1.068 0.000 1.000 73 T CA -1.333 60.301 62.100 -0.777 0.000 0.958 73 T CB 1.464 70.083 68.868 -0.415 0.000 0.944 73 T HN 0.319 nan 8.240 nan 0.000 0.442 74 P HA 0.299 nan 4.420 nan 0.000 0.282 74 P C -0.861 176.263 177.300 -0.292 0.000 1.262 74 P CA -0.457 62.356 63.100 -0.479 0.000 0.773 74 P CB 0.747 32.314 31.700 -0.221 0.000 0.879 75 L N 4.399 125.480 121.223 -0.238 0.000 2.262 75 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 75 L C 0.810 177.667 176.870 -0.022 0.000 1.035 75 L CA -0.710 54.053 54.840 -0.128 0.000 0.820 75 L CB 0.687 42.656 42.059 -0.150 0.000 1.204 75 L HN 0.193 nan 8.230 nan 0.000 0.424 76 M N 2.301 121.930 119.600 0.050 0.000 2.247 76 M HA 0.427 4.907 4.480 -0.000 0.000 0.326 76 M C 0.402 176.870 176.300 0.280 0.000 1.134 76 M CA -0.249 55.147 55.300 0.160 0.000 1.136 76 M CB 1.083 33.788 32.600 0.176 0.000 1.454 76 M HN 0.578 nan 8.290 nan 0.000 0.467 77 T N -1.991 112.745 114.554 0.303 0.000 2.906 77 T HA 0.536 4.886 4.350 -0.000 0.000 0.295 77 T C -0.778 173.981 174.700 0.099 0.000 1.075 77 T CA -0.888 61.334 62.100 0.203 0.000 1.005 77 T CB 1.887 70.805 68.868 0.084 0.000 1.136 77 T HN 0.770 nan 8.240 nan 0.000 0.498 78 C N 2.767 121.853 119.300 -0.357 0.000 2.319 78 C HA 0.561 5.021 4.460 -0.000 0.000 0.335 78 C C -0.140 174.769 174.990 -0.134 0.000 1.274 78 C CA -0.869 57.817 59.018 -0.554 0.000 1.806 78 C CB -0.906 26.066 27.740 -1.280 0.000 2.329 78 C HN 0.945 nan 8.230 nan 0.000 0.524 79 Y N 6.350 126.598 120.300 -0.087 0.000 2.480 79 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 79 Y C 0.287 176.176 175.900 -0.018 0.000 1.031 79 Y CA -0.247 57.867 58.100 0.024 0.000 1.295 79 Y CB 0.400 38.898 38.460 0.063 0.000 1.162 79 Y HN 0.589 nan 8.280 nan 0.000 0.523 80 L N 6.756 128.091 121.223 0.188 0.000 2.410 80 L HA 0.216 4.556 4.340 -0.000 0.000 0.273 80 L C 0.409 177.443 176.870 0.274 0.000 1.152 80 L CA 0.020 54.946 54.840 0.143 0.000 0.855 80 L CB 0.415 42.502 42.059 0.046 0.000 1.129 80 L HN 0.692 nan 8.230 nan 0.000 0.463 81 T N -2.523 112.129 114.554 0.162 0.000 2.901 81 T HA 0.267 4.616 4.350 -0.000 0.000 0.293 81 T C 0.413 175.162 174.700 0.081 0.000 1.084 81 T CA -0.843 61.335 62.100 0.131 0.000 1.008 81 T CB 1.933 70.841 68.868 0.067 0.000 1.170 81 T HN 0.410 nan 8.240 nan 0.000 0.509 82 D N 1.010 121.454 120.400 0.073 0.000 2.149 82 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 82 D C 2.163 178.488 176.300 0.040 0.000 0.990 82 D CA 2.111 56.142 54.000 0.052 0.000 0.839 82 D CB -0.156 40.673 40.800 0.048 0.000 0.948 82 D HN 0.696 nan 8.370 nan 0.000 0.460 83 S N -0.528 115.196 115.700 0.039 0.000 2.548 83 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 83 S C 0.761 175.379 174.600 0.031 0.000 0.976 83 S CA -0.536 57.683 58.200 0.031 0.000 0.908 83 S CB -0.195 63.022 63.200 0.028 0.000 0.781 83 S HN 0.132 nan 8.310 nan 0.000 0.519 84 L N 3.521 124.764 121.223 0.034 0.000 2.540 84 L HA 0.270 4.610 4.340 -0.000 0.000 0.276 84 L C -0.117 176.773 176.870 0.034 0.000 1.212 84 L CA 0.352 55.213 54.840 0.035 0.000 0.893 84 L CB 0.121 42.199 42.059 0.031 0.000 1.138 84 L HN 0.117 nan 8.230 nan 0.000 0.491 85 D N 6.940 127.365 120.400 0.041 0.000 2.343 85 D HA 0.168 4.808 4.640 -0.000 0.000 0.255 85 D C -1.793 174.533 176.300 0.044 0.000 1.187 85 D CA -1.989 52.035 54.000 0.041 0.000 0.875 85 D CB 1.611 42.438 40.800 0.045 0.000 1.136 85 D HN 0.392 nan 8.370 nan 0.000 0.469 86 P HA -0.113 nan 4.420 nan 0.000 0.219 86 P C 0.803 178.134 177.300 0.051 0.000 1.146 86 P CA 0.757 63.876 63.100 0.031 0.000 0.808 86 P CB 0.321 32.032 31.700 0.018 0.000 0.779 87 N N -0.391 118.341 118.700 0.053 0.000 2.244 87 N HA -0.151 4.588 4.740 -0.000 0.000 0.183 87 N C 1.741 177.305 175.510 0.091 0.000 1.016 87 N CA 1.028 54.116 53.050 0.063 0.000 0.866 87 N CB -0.536 37.981 38.487 0.050 0.000 0.980 87 N HN 0.252 nan 8.380 nan 0.000 0.430 88 E N 0.707 120.968 120.200 0.101 0.000 2.072 88 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 88 E C 1.836 178.581 176.600 0.241 0.000 0.982 88 E CA 0.472 56.960 56.400 0.147 0.000 0.803 88 E CB -0.307 29.474 29.700 0.136 0.000 0.755 88 E HN 0.130 nan 8.360 nan 0.000 0.453 89 L N 1.248 122.589 121.223 0.198 0.000 2.017 89 L HA -0.134 4.205 4.340 -0.000 0.000 0.208 89 L C 2.253 179.296 176.870 0.289 0.000 1.073 89 L CA 2.205 57.179 54.840 0.224 0.000 0.745 89 L CB -0.641 41.446 42.059 0.047 0.000 0.894 89 L HN 0.287 nan 8.230 nan 0.000 0.432 90 E N -0.682 119.630 120.200 0.186 0.000 2.051 90 E HA -0.302 4.048 4.350 -0.000 0.000 0.192 90 E C 2.436 179.170 176.600 0.224 0.000 0.991 90 E CA 1.228 57.745 56.400 0.194 0.000 0.799 90 E CB -0.145 29.626 29.700 0.119 0.000 0.748 90 E HN 0.435 nan 8.360 nan 0.000 0.449 91 R N -0.293 120.308 120.500 0.167 0.000 2.091 91 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 91 R C 2.352 178.715 176.300 0.104 0.000 1.136 91 R CA 1.734 57.903 56.100 0.115 0.000 0.959 91 R CB -0.560 29.787 30.300 0.079 0.000 0.856 91 R HN 0.254 nan 8.270 nan 0.000 0.437 92 G N -0.103 108.795 108.800 0.163 0.000 2.422 92 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 92 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 92 G C 1.226 176.208 174.900 0.137 0.000 1.146 92 G CA 0.561 45.647 45.100 -0.024 0.000 0.769 92 G HN 0.383 nan 8.290 nan 0.000 0.547 93 F N 2.265 122.335 119.950 0.200 0.000 2.075 93 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 93 F C 2.432 178.270 175.800 0.063 0.000 1.113 93 F CA 1.648 59.737 58.000 0.149 0.000 1.218 93 F CB -0.252 38.833 39.000 0.141 0.000 0.984 93 F HN 0.049 nan 8.300 nan 0.000 0.472 94 N N 0.717 119.471 118.700 0.089 0.000 2.149 94 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 94 N C 1.526 176.973 175.510 -0.104 0.000 1.019 94 N CA 1.708 54.733 53.050 -0.042 0.000 0.857 94 N CB -0.516 38.002 38.487 0.051 0.000 0.997 94 N HN 0.514 nan 8.380 nan 0.000 0.426 95 E N -0.589 119.566 120.200 -0.075 0.000 2.502 95 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 95 E C 0.767 177.291 176.600 -0.126 0.000 1.062 95 E CA 0.262 56.606 56.400 -0.094 0.000 0.867 95 E CB 0.054 29.703 29.700 -0.086 0.000 0.888 95 E HN 0.419 nan 8.360 nan 0.000 0.510 96 G N 0.682 109.386 108.800 -0.160 0.000 2.159 96 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 96 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 96 G C 1.018 175.846 174.900 -0.121 0.000 0.977 96 G CA 0.443 45.448 45.100 -0.158 0.000 0.652 96 G HN 0.242 nan 8.290 nan 0.000 0.531 97 V N -0.350 119.471 119.914 -0.155 0.000 2.302 97 V HA 0.234 4.354 4.120 -0.000 0.000 0.243 97 V C 1.409 177.428 176.094 -0.126 0.000 1.036 97 V CA 1.499 63.660 62.300 -0.232 0.000 1.020 97 V CB -0.325 31.228 31.823 -0.450 0.000 0.657 97 V HN 0.338 nan 8.190 nan 0.000 0.453 98 F N 0.475 120.481 119.950 0.093 0.000 2.390 98 F HA 0.244 4.771 4.527 -0.000 0.000 0.361 98 F C 1.482 177.414 175.800 0.221 0.000 1.124 98 F CA -0.475 57.618 58.000 0.155 0.000 1.149 98 F CB 1.233 40.347 39.000 0.191 0.000 1.160 98 F HN -0.122 nan 8.300 nan 0.000 0.501 99 T N 2.267 117.043 114.554 0.370 0.000 2.904 99 T HA 0.160 4.510 4.350 -0.000 0.000 0.267 99 T C 0.639 175.609 174.700 0.451 0.000 1.059 99 T CA 1.040 63.355 62.100 0.358 0.000 1.137 99 T CB 0.094 69.104 68.868 0.237 0.000 0.879 99 T HN 0.655 nan 8.240 nan 0.000 0.467 100 A N -0.397 122.633 122.820 0.349 0.000 2.581 100 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 100 A C -1.313 176.313 177.584 0.070 0.000 1.119 100 A CA -0.427 51.743 52.037 0.221 0.000 0.670 100 A CB 0.689 19.858 19.000 0.282 0.000 1.280 100 A HN 0.344 nan 8.150 nan 0.000 0.425 104 Y N 4.367 124.577 120.300 -0.149 0.000 2.374 104 Y HA 0.658 5.208 4.550 -0.000 0.000 0.322 104 Y C -1.756 174.120 175.900 -0.040 0.000 1.275 104 Y CA -1.754 56.270 58.100 -0.127 0.000 1.307 104 Y CB 0.625 38.974 38.460 -0.185 0.000 1.282 104 Y HN 0.473 nan 8.280 nan 0.000 0.509 105 P HA 0.013 nan 4.420 nan 0.000 0.265 105 P C -1.078 176.309 177.300 0.146 0.000 1.187 105 P CA 0.044 63.208 63.100 0.105 0.000 0.766 105 P CB 0.378 32.102 31.700 0.040 0.000 0.820 106 A N 3.013 125.931 122.820 0.163 0.000 2.407 106 A HA 0.363 4.683 4.320 -0.000 0.000 0.248 106 A C 0.278 177.950 177.584 0.148 0.000 1.082 106 A CA 0.149 52.278 52.037 0.152 0.000 0.785 106 A CB -0.148 18.941 19.000 0.149 0.000 1.020 106 A HN 0.612 nan 8.150 nan 0.000 0.489 107 N N 0.518 119.291 118.700 0.122 0.000 2.503 107 N HA 0.351 5.091 4.740 -0.000 0.000 0.287 107 N C 0.357 175.907 175.510 0.067 0.000 1.096 107 N CA 0.204 53.313 53.050 0.099 0.000 0.936 107 N CB 1.940 40.477 38.487 0.082 0.000 1.570 107 N HN 0.586 nan 8.380 nan 0.000 0.504 108 A N 2.729 125.577 122.820 0.046 0.000 2.076 108 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 108 A C 1.683 179.277 177.584 0.016 0.000 1.160 108 A CA 2.017 54.068 52.037 0.023 0.000 0.653 108 A CB -0.209 18.789 19.000 -0.003 0.000 0.801 108 A HN 0.686 nan 8.150 nan 0.000 0.455 109 A N -1.237 121.592 122.820 0.015 0.000 2.238 109 A HA 0.301 4.621 4.320 -0.000 0.000 0.210 109 A C 1.126 178.713 177.584 0.005 0.000 1.179 109 A CA 0.586 52.626 52.037 0.005 0.000 0.827 109 A CB -0.469 18.531 19.000 -0.000 0.000 0.856 109 A HN 0.307 nan 8.150 nan 0.000 0.488 110 T N 1.754 116.321 114.554 0.022 0.000 2.930 110 T HA 0.051 4.401 4.350 -0.000 0.000 0.306 110 T C 0.377 175.085 174.700 0.014 0.000 1.045 110 T CA -0.314 61.799 62.100 0.022 0.000 1.134 110 T CB 0.256 69.160 68.868 0.059 0.000 0.961 110 T HN 0.414 nan 8.240 nan 0.000 0.545 111 N N 1.515 120.209 118.700 -0.011 0.000 2.458 111 N HA -0.052 4.687 4.740 -0.000 0.000 0.258 111 N C 1.513 177.053 175.510 0.051 0.000 1.219 111 N CA 0.144 53.192 53.050 -0.003 0.000 0.902 111 N CB 0.906 39.354 38.487 -0.064 0.000 1.076 111 N HN 0.704 nan 8.380 nan 0.000 0.455 112 S N 1.410 117.137 115.700 0.045 0.000 2.440 112 S HA -0.171 4.298 4.470 -0.000 0.000 0.238 112 S C 1.718 176.353 174.600 0.059 0.000 1.010 112 S CA 1.459 59.690 58.200 0.051 0.000 0.972 112 S CB -0.284 62.938 63.200 0.037 0.000 0.774 112 S HN 0.628 nan 8.310 nan 0.000 0.501 113 S N -0.245 115.509 115.700 0.090 0.000 2.527 113 S HA 0.122 4.592 4.470 -0.000 0.000 0.222 113 S C 1.121 175.705 174.600 -0.028 0.000 0.985 113 S CA 0.331 58.574 58.200 0.071 0.000 0.921 113 S CB -0.478 62.804 63.200 0.137 0.000 0.772 113 S HN 0.707 nan 8.310 nan 0.000 0.529 114 H N 0.242 119.239 119.070 -0.121 0.000 3.058 114 H HA 0.572 5.128 4.556 -0.000 0.000 0.266 114 H C 0.892 176.090 175.328 -0.217 0.000 1.135 114 H CA 0.214 56.120 56.048 -0.235 0.000 1.174 114 H CB 1.258 30.916 29.762 -0.174 0.000 1.581 114 H HN 0.552 nan 8.280 nan 0.000 0.553 115 G N -0.817 108.025 108.800 0.071 0.000 2.341 115 G HA2 0.359 4.319 3.960 -0.000 0.000 0.299 115 G HA3 0.359 4.319 3.960 -0.000 0.000 0.299 115 G C -1.785 173.215 174.900 0.167 0.000 1.274 115 G CA -0.536 44.688 45.100 0.207 0.000 0.853 115 G HN -0.023 nan 8.290 nan 0.000 0.493 116 V N 0.933 120.956 119.914 0.181 0.000 2.459 116 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 116 V C 1.493 177.652 176.094 0.109 0.000 1.029 116 V CA 0.383 62.762 62.300 0.131 0.000 0.874 116 V CB 1.379 33.283 31.823 0.135 0.000 0.985 116 V HN 1.197 nan 8.190 nan 0.000 0.438 117 T N 0.071 114.674 114.554 0.081 0.000 2.894 117 T HA 0.096 4.446 4.350 -0.000 0.000 0.258 117 T C 0.672 175.415 174.700 0.072 0.000 1.043 117 T CA 0.730 62.870 62.100 0.067 0.000 1.141 117 T CB 0.125 69.021 68.868 0.046 0.000 0.873 117 T HN 0.873 nan 8.240 nan 0.000 0.449 118 S N -0.731 115.009 115.700 0.066 0.000 2.547 118 S HA 0.508 4.978 4.470 -0.000 0.000 0.270 118 S C 0.553 175.184 174.600 0.051 0.000 1.150 118 S CA -0.537 57.701 58.200 0.064 0.000 0.850 118 S CB 1.659 64.887 63.200 0.047 0.000 1.118 118 S HN -0.076 nan 8.310 nan 0.000 0.461 119 V N 1.328 121.267 119.914 0.042 0.000 2.407 119 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 119 V C 2.388 178.488 176.094 0.010 0.000 1.055 119 V CA 2.529 64.844 62.300 0.024 0.000 1.049 119 V CB -1.057 30.765 31.823 -0.002 0.000 0.662 119 V HN 1.065 nan 8.190 nan 0.000 0.455 120 D N 0.406 120.809 120.400 0.005 0.000 2.149 120 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 120 D C 2.037 178.341 176.300 0.007 0.000 0.990 120 D CA 1.394 55.395 54.000 0.001 0.000 0.839 120 D CB -0.116 40.684 40.800 -0.000 0.000 0.948 120 D HN 0.417 nan 8.370 nan 0.000 0.460 121 A N 0.051 122.881 122.820 0.017 0.000 2.119 121 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 121 A C 1.856 179.452 177.584 0.020 0.000 1.153 121 A CA 0.934 52.982 52.037 0.019 0.000 0.692 121 A CB -0.701 18.315 19.000 0.027 0.000 0.799 121 A HN 0.526 nan 8.150 nan 0.000 0.458 122 I N -5.529 115.053 120.570 0.020 0.000 3.816 122 I HA 0.261 4.431 4.170 -0.000 0.000 0.334 122 I C 1.169 177.290 176.117 0.006 0.000 1.551 122 I CA -0.287 61.024 61.300 0.018 0.000 1.153 122 I CB 0.322 38.338 38.000 0.027 0.000 1.197 122 I HN -0.106 nan 8.210 nan 0.000 0.439 123 M N 1.366 120.967 119.600 0.002 0.000 2.159 123 M HA 0.028 4.508 4.480 -0.000 0.000 0.263 123 M C -0.328 175.968 176.300 -0.008 0.000 1.063 123 M CA 1.679 56.975 55.300 -0.006 0.000 1.110 123 M CB -2.083 30.512 32.600 -0.008 0.000 1.374 123 M HN 0.201 nan 8.290 nan 0.000 0.411 124 P HA -0.141 nan 4.420 nan 0.000 0.216 124 P C 2.006 179.302 177.300 -0.007 0.000 1.153 124 P CA 1.179 64.277 63.100 -0.003 0.000 0.858 124 P CB -0.105 31.597 31.700 0.004 0.000 0.789 125 V N -0.903 119.007 119.914 -0.006 0.000 2.453 125 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 125 V C 2.203 178.278 176.094 -0.032 0.000 1.048 125 V CA 1.452 63.744 62.300 -0.014 0.000 1.049 125 V CB -1.003 30.816 31.823 -0.008 0.000 0.672 125 V HN -0.023 nan 8.190 nan 0.000 0.457 126 L N -0.306 120.899 121.223 -0.029 0.000 2.083 126 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 126 L C 2.533 179.376 176.870 -0.046 0.000 1.083 126 L CA 1.965 56.781 54.840 -0.040 0.000 0.752 126 L CB -0.681 41.359 42.059 -0.031 0.000 0.899 126 L HN 0.382 nan 8.230 nan 0.000 0.433 127 E N -0.147 120.033 120.200 -0.034 0.000 2.077 127 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 127 E C 2.238 178.813 176.600 -0.041 0.000 0.989 127 E CA 1.019 57.399 56.400 -0.033 0.000 0.800 127 E CB -0.067 29.620 29.700 -0.022 0.000 0.746 127 E HN 0.214 nan 8.360 nan 0.000 0.452 128 R N 0.967 121.444 120.500 -0.039 0.000 2.081 128 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 128 R C 2.102 178.352 176.300 -0.083 0.000 1.131 128 R CA 1.552 57.626 56.100 -0.043 0.000 0.960 128 R CB -0.239 30.045 30.300 -0.025 0.000 0.856 128 R HN 0.152 nan 8.270 nan 0.000 0.436 129 M N -0.096 119.438 119.600 -0.111 0.000 2.117 129 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 129 M C 2.251 178.447 176.300 -0.173 0.000 1.065 129 M CA 2.079 57.267 55.300 -0.187 0.000 1.114 129 M CB -0.460 32.037 32.600 -0.172 0.000 1.361 129 M HN 0.284 nan 8.290 nan 0.000 0.408 130 E N 1.044 121.177 120.200 -0.111 0.000 2.049 130 E HA -0.278 4.071 4.350 -0.000 0.000 0.198 130 E C 2.019 178.570 176.600 -0.081 0.000 1.007 130 E CA 1.627 57.974 56.400 -0.089 0.000 0.809 130 E CB -0.032 29.633 29.700 -0.060 0.000 0.749 130 E HN 0.385 nan 8.360 nan 0.000 0.450 131 K N 0.558 120.918 120.400 -0.066 0.000 2.063 131 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 131 K C 2.258 178.832 176.600 -0.042 0.000 1.048 131 K CA 1.909 58.169 56.287 -0.044 0.000 0.928 131 K CB -0.286 32.197 32.500 -0.028 0.000 0.713 131 K HN 0.406 nan 8.250 nan 0.000 0.442 132 I N -3.959 116.568 120.570 -0.072 0.000 3.793 132 I HA 0.278 4.447 4.170 -0.000 0.000 0.315 132 I C 0.702 176.781 176.117 -0.063 0.000 1.275 132 I CA 0.549 61.828 61.300 -0.034 0.000 1.214 132 I CB 0.369 38.356 38.000 -0.021 0.000 1.018 132 I HN 0.274 nan 8.210 nan 0.000 0.439 133 G N 2.568 111.277 108.800 -0.152 0.000 2.149 133 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 133 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 133 G C 0.054 174.788 174.900 -0.276 0.000 1.018 133 G CA 0.352 45.368 45.100 -0.140 0.000 0.728 133 G HN 0.561 nan 8.290 nan 0.000 0.508 134 M N 1.715 120.968 119.600 -0.578 0.000 2.146 134 M HA 0.479 4.959 4.480 -0.000 0.000 0.357 134 M C -1.959 174.161 176.300 -0.300 0.000 1.261 134 M CA -2.102 52.756 55.300 -0.737 0.000 1.106 134 M CB 1.105 33.072 32.600 -1.056 0.000 1.612 134 M HN 0.015 nan 8.290 nan 0.000 0.470 135 P HA 0.136 nan 4.420 nan 0.000 0.275 135 P C -1.297 175.965 177.300 -0.062 0.000 1.227 135 P CA -0.418 62.615 63.100 -0.111 0.000 0.781 135 P CB 0.673 32.276 31.700 -0.162 0.000 0.906 136 L N 4.369 125.564 121.223 -0.047 0.000 2.275 136 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 136 L C -0.790 176.062 176.870 -0.029 0.000 1.046 136 L CA -0.342 54.470 54.840 -0.047 0.000 0.805 136 L CB 0.263 42.292 42.059 -0.050 0.000 1.193 136 L HN 0.193 nan 8.230 nan 0.000 0.426 137 L N 6.163 127.355 121.223 -0.052 0.000 2.282 137 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 137 L C -0.740 176.041 176.870 -0.150 0.000 1.033 137 L CA -0.904 53.894 54.840 -0.071 0.000 0.807 137 L CB 1.588 43.608 42.059 -0.064 0.000 1.209 137 L HN 0.302 nan 8.230 nan 0.000 0.423 138 V N 1.689 121.516 119.914 -0.146 0.000 2.444 138 V HA 0.182 4.302 4.120 -0.000 0.000 0.294 138 V C -0.355 175.602 176.094 -0.227 0.000 1.022 138 V CA -0.601 61.583 62.300 -0.193 0.000 0.850 138 V CB 1.551 33.267 31.823 -0.178 0.000 0.992 138 V HN 0.697 nan 8.190 nan 0.000 0.426 139 H N 3.643 122.506 119.070 -0.346 0.000 3.008 139 H HA 0.452 5.008 4.556 -0.000 0.000 0.268 139 H C 0.841 175.903 175.328 -0.444 0.000 1.323 139 H CA -0.202 55.722 56.048 -0.207 0.000 1.401 139 H CB 0.581 30.302 29.762 -0.069 0.000 1.556 139 H HN 0.807 nan 8.280 nan 0.000 0.502 140 G N 5.167 113.655 108.800 -0.520 0.000 3.064 140 G HA2 0.128 4.088 3.960 -0.000 0.000 0.286 140 G HA3 0.128 4.088 3.960 -0.000 0.000 0.286 140 G C -0.566 173.860 174.900 -0.791 0.000 0.834 140 G CA -0.441 43.725 45.100 -1.556 0.000 1.856 140 G HN 0.694 nan 8.290 nan 0.000 0.559 141 E N 0.330 120.266 120.200 -0.440 0.000 2.317 141 E HA 0.404 4.754 4.350 -0.000 0.000 0.270 141 E C -1.007 175.681 176.600 0.146 0.000 0.885 141 E CA -0.865 55.533 56.400 -0.003 0.000 0.760 141 E CB 2.989 32.758 29.700 0.116 0.000 1.227 141 E HN 0.094 nan 8.360 nan 0.000 0.434 142 V N 1.621 121.626 119.914 0.152 0.000 2.439 142 V HA 0.209 4.329 4.120 -0.000 0.000 0.282 142 V C 0.739 176.805 176.094 -0.047 0.000 1.039 142 V CA -0.372 61.929 62.300 0.002 0.000 0.913 142 V CB 1.244 32.947 31.823 -0.199 0.000 0.983 142 V HN 0.914 nan 8.190 nan 0.000 0.460 143 T N -0.172 114.379 114.554 -0.004 0.000 3.269 143 T HA 0.313 4.662 4.350 -0.000 0.000 0.269 143 T C 0.244 175.042 174.700 0.163 0.000 0.993 143 T CA -0.297 61.843 62.100 0.066 0.000 0.909 143 T CB -0.813 68.097 68.868 0.070 0.000 1.115 143 T HN 0.699 nan 8.240 nan 0.000 0.543 144 H N 0.671 119.770 119.070 0.047 0.000 2.848 144 H HA 0.398 4.954 4.556 -0.000 0.000 0.341 144 H C 1.583 176.929 175.328 0.031 0.000 1.060 144 H CA -0.441 55.629 56.048 0.036 0.000 1.444 144 H CB 1.120 30.903 29.762 0.035 0.000 1.446 144 H HN 0.395 nan 8.280 nan 0.000 0.583 145 A N 3.079 125.985 122.820 0.145 0.000 2.070 145 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 145 A C 1.685 179.316 177.584 0.078 0.000 1.159 145 A CA 1.616 53.703 52.037 0.083 0.000 0.656 145 A CB -0.221 18.808 19.000 0.050 0.000 0.800 145 A HN 0.868 nan 8.150 nan 0.000 0.453 146 D N -0.723 119.734 120.400 0.096 0.000 2.340 146 D HA 0.110 4.750 4.640 -0.000 0.000 0.220 146 D C 0.250 176.600 176.300 0.083 0.000 1.039 146 D CA -0.108 53.939 54.000 0.078 0.000 0.866 146 D CB -0.396 40.444 40.800 0.067 0.000 0.913 146 D HN 0.438 nan 8.370 nan 0.000 0.523 147 I N 1.186 121.811 120.570 0.091 0.000 2.315 147 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 147 I C 0.160 176.315 176.117 0.063 0.000 1.006 147 I CA -1.018 60.323 61.300 0.069 0.000 1.265 147 I CB 1.186 39.213 38.000 0.046 0.000 1.387 147 I HN -0.217 nan 8.210 nan 0.000 0.475 148 D N 4.940 125.385 120.400 0.075 0.000 2.533 148 D HA -0.070 4.570 4.640 -0.000 0.000 0.236 148 D C 1.264 177.608 176.300 0.074 0.000 1.137 148 D CA 0.371 54.430 54.000 0.098 0.000 0.867 148 D CB 0.948 41.832 40.800 0.141 0.000 1.170 148 D HN 0.539 nan 8.370 nan 0.000 0.474 149 I N 3.285 123.866 120.570 0.018 0.000 2.248 149 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 149 I C 1.121 177.111 176.117 -0.213 0.000 1.107 149 I CA 1.247 62.467 61.300 -0.132 0.000 1.373 149 I CB -0.044 37.806 38.000 -0.249 0.000 1.055 149 I HN 0.516 nan 8.210 nan 0.000 0.418 150 F N 0.629 120.593 119.950 0.023 0.000 2.604 150 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 150 F C 1.733 177.519 175.800 -0.022 0.000 1.131 150 F CA 0.655 58.655 58.000 -0.001 0.000 1.457 150 F CB -0.278 38.730 39.000 0.013 0.000 1.095 150 F HN 0.131 nan 8.300 nan 0.000 0.574 151 D N -0.643 119.835 120.400 0.130 0.000 2.360 151 D HA 0.051 4.691 4.640 -0.000 0.000 0.210 151 D C 2.031 178.357 176.300 0.043 0.000 1.047 151 D CA 0.266 54.314 54.000 0.079 0.000 0.854 151 D CB -0.095 40.754 40.800 0.082 0.000 0.936 151 D HN 0.238 nan 8.370 nan 0.000 0.514 152 R N 0.531 121.045 120.500 0.023 0.000 2.115 152 R HA -0.052 4.287 4.340 -0.000 0.000 0.226 152 R C 1.981 178.321 176.300 0.066 0.000 1.100 152 R CA 0.762 56.879 56.100 0.028 0.000 0.980 152 R CB 0.116 30.422 30.300 0.010 0.000 0.875 152 R HN 0.248 nan 8.270 nan 0.000 0.445 153 E N 0.875 121.101 120.200 0.044 0.000 2.028 153 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 153 E C 1.968 178.654 176.600 0.143 0.000 0.984 153 E CA 1.045 57.497 56.400 0.087 0.000 0.800 153 E CB -0.030 29.666 29.700 -0.007 0.000 0.758 153 E HN 0.303 nan 8.360 nan 0.000 0.448 154 A N 1.513 124.374 122.820 0.068 0.000 1.908 154 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 154 A C 2.176 179.792 177.584 0.053 0.000 1.181 154 A CA 1.390 53.462 52.037 0.059 0.000 0.627 154 A CB -0.511 18.513 19.000 0.039 0.000 0.818 154 A HN 0.145 nan 8.150 nan 0.000 0.445 155 R N -1.615 118.916 120.500 0.052 0.000 2.096 155 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 155 R C 1.898 178.202 176.300 0.007 0.000 1.127 155 R CA 1.346 57.457 56.100 0.017 0.000 0.968 155 R CB -1.129 29.173 30.300 0.002 0.000 0.861 155 R HN 0.658 nan 8.270 nan 0.000 0.440 156 F N 1.520 121.426 119.950 -0.074 0.000 2.171 156 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 156 F C 2.132 177.833 175.800 -0.165 0.000 1.090 156 F CA 1.215 59.152 58.000 -0.104 0.000 1.293 156 F CB -0.157 38.803 39.000 -0.067 0.000 1.013 156 F HN -0.139 nan 8.300 nan 0.000 0.486 157 I N 0.114 120.667 120.570 -0.029 0.000 2.179 157 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 157 I C 2.541 178.464 176.117 -0.324 0.000 1.088 157 I CA 1.931 63.067 61.300 -0.273 0.000 1.357 157 I CB -0.644 37.205 38.000 -0.252 0.000 1.051 157 I HN 0.253 nan 8.210 nan 0.000 0.409 158 E N 0.638 120.722 120.200 -0.194 0.000 2.046 158 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 158 E C 2.227 178.725 176.600 -0.170 0.000 0.982 158 E CA 1.477 57.792 56.400 -0.141 0.000 0.800 158 E CB 0.164 29.819 29.700 -0.075 0.000 0.756 158 E HN 0.346 nan 8.360 nan 0.000 0.449 159 S N -0.705 114.867 115.700 -0.213 0.000 2.425 159 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 159 S C 1.671 176.090 174.600 -0.302 0.000 1.024 159 S CA 0.705 58.782 58.200 -0.206 0.000 0.951 159 S CB 0.675 63.770 63.200 -0.175 0.000 0.796 159 S HN 0.128 nan 8.310 nan 0.000 0.498 160 V N -0.109 119.480 119.914 -0.541 0.000 3.161 160 V HA 0.205 4.325 4.120 -0.000 0.000 0.221 160 V C 1.812 177.543 176.094 -0.606 0.000 1.296 160 V CA 0.544 62.447 62.300 -0.661 0.000 1.306 160 V CB -0.458 30.702 31.823 -1.105 0.000 1.171 160 V HN 0.301 nan 8.190 nan 0.000 0.513 161 M N 1.282 120.403 119.600 -0.797 0.000 2.065 161 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 161 M C 1.979 178.161 176.300 -0.196 0.000 1.069 161 M CA 2.462 57.499 55.300 -0.438 0.000 1.110 161 M CB -0.435 31.901 32.600 -0.439 0.000 1.328 161 M HN 0.364 nan 8.290 nan 0.000 0.405 162 E N -0.477 119.615 120.200 -0.180 0.000 2.047 162 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 162 E C -0.742 175.840 176.600 -0.030 0.000 0.987 162 E CA 1.707 58.110 56.400 0.005 0.000 0.799 162 E CB -1.509 28.215 29.700 0.039 0.000 0.752 162 E HN 0.344 nan 8.360 nan 0.000 0.449 163 P HA -0.145 nan 4.420 nan 0.000 0.215 163 P C 1.532 178.792 177.300 -0.066 0.000 1.153 163 P CA 1.050 64.106 63.100 -0.073 0.000 0.853 163 P CB -0.125 31.516 31.700 -0.099 0.000 0.788 164 L N -0.176 120.991 121.223 -0.094 0.000 2.046 164 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 164 L C 2.222 179.070 176.870 -0.036 0.000 1.077 164 L CA 1.885 56.683 54.840 -0.070 0.000 0.747 164 L CB -0.851 41.154 42.059 -0.091 0.000 0.896 164 L HN -0.204 nan 8.230 nan 0.000 0.432 165 R N -1.083 119.407 120.500 -0.017 0.000 2.148 165 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 165 R C 2.213 178.516 176.300 0.005 0.000 1.088 165 R CA 1.246 57.352 56.100 0.009 0.000 0.985 165 R CB -0.243 30.088 30.300 0.052 0.000 0.880 165 R HN 0.573 nan 8.270 nan 0.000 0.451 166 Q N -0.064 119.737 119.800 0.001 0.000 2.123 166 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 166 Q C 2.096 178.090 176.000 -0.010 0.000 0.966 166 Q CA 1.071 56.873 55.803 -0.002 0.000 0.845 166 Q CB 0.030 28.766 28.738 -0.002 0.000 0.907 166 Q HN 0.214 nan 8.270 nan 0.000 0.439 167 R N 0.330 120.819 120.500 -0.017 0.000 2.062 167 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 167 R C 0.268 176.557 176.300 -0.018 0.000 1.128 167 R CA 0.778 56.866 56.100 -0.019 0.000 0.960 167 R CB 0.244 30.528 30.300 -0.025 0.000 0.855 167 R HN 0.114 nan 8.270 nan 0.000 0.432 168 L N 1.952 123.163 121.223 -0.020 0.000 2.504 168 L HA 0.235 4.575 4.340 -0.000 0.000 0.249 168 L C 0.906 177.765 176.870 -0.018 0.000 1.120 168 L CA -0.417 54.410 54.840 -0.022 0.000 0.997 168 L CB 1.536 43.579 42.059 -0.027 0.000 1.349 168 L HN 0.299 nan 8.230 nan 0.000 0.439 169 T N -2.813 111.732 114.554 -0.016 0.000 3.051 169 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 169 T C 1.444 176.133 174.700 -0.017 0.000 1.127 169 T CA 1.017 63.110 62.100 -0.013 0.000 1.107 169 T CB 0.214 69.075 68.868 -0.012 0.000 0.898 169 T HN 0.499 nan 8.240 nan 0.000 0.517 170 A N 0.158 122.963 122.820 -0.025 0.000 2.308 170 A HA 0.554 4.874 4.320 -0.000 0.000 0.217 170 A C 0.728 178.285 177.584 -0.045 0.000 1.216 170 A CA -0.509 51.507 52.037 -0.035 0.000 0.864 170 A CB -0.233 18.744 19.000 -0.038 0.000 0.902 170 A HN 0.482 nan 8.150 nan 0.000 0.499 171 L N 1.236 122.437 121.223 -0.038 0.000 2.462 171 L HA 0.197 4.536 4.340 -0.000 0.000 0.272 171 L C -0.035 176.819 176.870 -0.026 0.000 1.166 171 L CA 0.411 55.225 54.840 -0.044 0.000 0.880 171 L CB 0.280 42.319 42.059 -0.035 0.000 1.142 171 L HN 0.165 nan 8.230 nan 0.000 0.473 172 K N 4.414 124.786 120.400 -0.048 0.000 2.201 172 K HA 0.604 4.924 4.320 -0.000 0.000 0.278 172 K C -1.224 175.420 176.600 0.073 0.000 1.027 172 K CA -0.637 55.650 56.287 -0.001 0.000 0.909 172 K CB 1.631 34.030 32.500 -0.167 0.000 1.062 172 K HN 0.410 nan 8.250 nan 0.000 0.465 173 V N 2.989 123.018 119.914 0.190 0.000 2.686 173 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 173 V C -0.688 175.460 176.094 0.090 0.000 1.065 173 V CA -1.039 61.325 62.300 0.107 0.000 0.894 173 V CB 2.118 33.975 31.823 0.056 0.000 1.004 173 V HN 0.450 nan 8.190 nan 0.000 0.424 174 V N 4.519 124.445 119.914 0.020 0.000 2.370 174 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 174 V C -0.218 175.885 176.094 0.015 0.000 1.023 174 V CA -0.368 61.891 62.300 -0.068 0.000 0.857 174 V CB 1.434 33.238 31.823 -0.032 0.000 0.985 174 V HN 0.787 nan 8.190 nan 0.000 0.443 175 F N 4.770 124.639 119.950 -0.135 0.000 2.468 175 F HA 0.240 4.767 4.527 -0.000 0.000 0.356 175 F C 1.031 176.706 175.800 -0.208 0.000 1.167 175 F CA -0.606 57.318 58.000 -0.127 0.000 1.135 175 F CB 0.347 39.319 39.000 -0.048 0.000 1.197 175 F HN 0.554 nan 8.300 nan 0.000 0.569 176 E N 4.104 124.322 120.200 0.031 0.000 2.390 176 E HA -0.025 4.325 4.350 -0.000 0.000 0.261 176 E C 0.113 176.460 176.600 -0.423 0.000 1.076 176 E CA -0.201 56.047 56.400 -0.254 0.000 0.905 176 E CB 0.280 29.735 29.700 -0.407 0.000 0.984 176 E HN 0.701 nan 8.360 nan 0.000 0.427 177 H N -1.155 117.838 119.070 -0.128 0.000 2.133 177 H HA -0.217 4.339 4.556 -0.000 0.000 0.319 177 H C 0.036 175.131 175.328 -0.389 0.000 0.911 177 H CA 0.414 56.315 56.048 -0.245 0.000 1.058 177 H CB -2.579 27.010 29.762 -0.288 0.000 1.594 177 H HN 0.443 nan 8.280 nan 0.000 0.331 178 I N -1.673 118.733 120.570 -0.273 0.000 2.696 178 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 178 I C 1.069 176.939 176.117 -0.413 0.000 1.129 178 I CA 0.235 61.252 61.300 -0.471 0.000 1.410 178 I CB 1.419 39.047 38.000 -0.620 0.000 1.399 178 I HN 0.552 nan 8.210 nan 0.000 0.579 179 T N -0.352 113.956 114.554 -0.410 0.000 3.087 179 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 179 T C 0.438 175.027 174.700 -0.185 0.000 0.956 179 T CA 0.346 62.230 62.100 -0.359 0.000 0.894 179 T CB -0.346 68.238 68.868 -0.473 0.000 1.160 179 T HN 0.922 nan 8.240 nan 0.000 0.532 180 T N -1.199 113.245 114.554 -0.184 0.000 2.906 180 T HA 0.519 4.869 4.350 -0.000 0.000 0.295 180 T C 0.704 175.454 174.700 0.083 0.000 1.061 180 T CA -0.856 61.181 62.100 -0.105 0.000 1.000 180 T CB 2.819 71.542 68.868 -0.241 0.000 1.103 180 T HN 0.003 nan 8.240 nan 0.000 0.486 181 K N 0.751 121.378 120.400 0.379 0.000 2.103 181 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 181 K C 1.099 177.753 176.600 0.090 0.000 1.048 181 K CA 2.216 58.598 56.287 0.159 0.000 0.930 181 K CB -0.450 32.106 32.500 0.093 0.000 0.716 181 K HN 0.713 nan 8.250 nan 0.000 0.444 182 D N 0.252 120.722 120.400 0.117 0.000 2.116 182 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 182 D C 1.808 178.156 176.300 0.079 0.000 0.998 182 D CA 1.847 55.898 54.000 0.085 0.000 0.836 182 D CB -0.100 40.743 40.800 0.071 0.000 0.951 182 D HN 0.384 nan 8.370 nan 0.000 0.449 183 A N 0.651 123.465 122.820 -0.010 0.000 1.897 183 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 183 A C 2.242 179.782 177.584 -0.073 0.000 1.181 183 A CA 1.613 53.595 52.037 -0.092 0.000 0.620 183 A CB -0.893 17.767 19.000 -0.566 0.000 0.821 183 A HN 0.223 nan 8.150 nan 0.000 0.443 184 A N 0.489 123.246 122.820 -0.105 0.000 1.873 184 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 184 A C 1.788 179.301 177.584 -0.119 0.000 1.193 184 A CA 2.106 54.070 52.037 -0.122 0.000 0.629 184 A CB -0.724 18.215 19.000 -0.101 0.000 0.826 184 A HN 0.456 nan 8.150 nan 0.000 0.447 185 D N -1.920 118.452 120.400 -0.046 0.000 2.117 185 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 185 D C 1.718 178.012 176.300 -0.011 0.000 0.987 185 D CA 1.558 55.534 54.000 -0.041 0.000 0.829 185 D CB -0.510 40.296 40.800 0.010 0.000 0.961 185 D HN 0.593 nan 8.370 nan 0.000 0.460 186 Y N 1.435 121.716 120.300 -0.032 0.000 2.128 186 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 186 Y C 2.229 178.136 175.900 0.012 0.000 1.154 186 Y CA 1.244 59.359 58.100 0.025 0.000 1.149 186 Y CB -0.311 38.221 38.460 0.119 0.000 0.976 186 Y HN -0.198 nan 8.280 nan 0.000 0.505 187 V N 0.662 120.590 119.914 0.023 0.000 2.379 187 V HA -0.231 3.888 4.120 -0.000 0.000 0.245 187 V C 2.502 178.456 176.094 -0.233 0.000 1.044 187 V CA 2.020 64.291 62.300 -0.049 0.000 1.036 187 V CB -0.671 31.163 31.823 0.018 0.000 0.664 187 V HN 0.323 nan 8.190 nan 0.000 0.453 188 R N 0.190 120.410 120.500 -0.468 0.000 2.105 188 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 188 R C 1.375 177.504 176.300 -0.285 0.000 1.135 188 R CA 1.918 57.592 56.100 -0.710 0.000 0.967 188 R CB -0.167 29.793 30.300 -0.565 0.000 0.861 188 R HN 0.469 nan 8.270 nan 0.000 0.442 189 D N -0.513 119.766 120.400 -0.202 0.000 2.339 189 D HA 0.106 4.746 4.640 -0.000 0.000 0.217 189 D C 0.471 176.686 176.300 -0.141 0.000 1.050 189 D CA 0.334 54.254 54.000 -0.135 0.000 0.856 189 D CB 0.511 41.240 40.800 -0.117 0.000 0.922 189 D HN 0.328 nan 8.370 nan 0.000 0.518 190 G N 0.543 109.251 108.800 -0.152 0.000 2.563 190 G HA2 0.294 4.254 3.960 -0.000 0.000 0.283 190 G HA3 0.294 4.254 3.960 -0.000 0.000 0.283 190 G C 0.438 175.330 174.900 -0.013 0.000 1.309 190 G CA -0.457 44.557 45.100 -0.143 0.000 1.022 190 G HN 0.179 nan 8.290 nan 0.000 0.501 191 N N -2.023 116.675 118.700 -0.002 0.000 2.604 191 N HA 0.224 4.963 4.740 -0.000 0.000 0.297 191 N C 0.576 176.130 175.510 0.072 0.000 1.266 191 N CA -0.623 52.445 53.050 0.030 0.000 0.961 191 N CB 0.506 38.999 38.487 0.010 0.000 1.166 191 N HN 0.360 nan 8.380 nan 0.000 0.601 192 E N -0.758 119.479 120.200 0.062 0.000 2.472 192 E HA -0.029 4.321 4.350 -0.000 0.000 0.200 192 E C 0.758 177.448 176.600 0.149 0.000 1.046 192 E CA 0.870 57.321 56.400 0.084 0.000 0.871 192 E CB -0.287 29.427 29.700 0.024 0.000 0.806 192 E HN 0.482 nan 8.360 nan 0.000 0.533 193 R N 0.031 120.608 120.500 0.129 0.000 2.334 193 R HA 0.233 4.573 4.340 -0.000 0.000 0.216 193 R C -0.312 176.173 176.300 0.309 0.000 0.905 193 R CA -0.178 56.019 56.100 0.160 0.000 1.064 193 R CB 0.267 30.596 30.300 0.048 0.000 1.046 193 R HN 0.051 nan 8.270 nan 0.000 0.508 194 L N 0.260 121.640 121.223 0.260 0.000 2.376 194 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 194 L C -1.053 175.809 176.870 -0.013 0.000 0.987 194 L CA -0.618 54.303 54.840 0.134 0.000 0.828 194 L CB 1.630 43.735 42.059 0.077 0.000 1.249 194 L HN -0.006 nan 8.230 nan 0.000 0.409 195 A N 3.649 126.288 122.820 -0.302 0.000 2.475 195 A HA 1.072 5.392 4.320 -0.000 0.000 0.281 195 A C -1.317 176.061 177.584 -0.342 0.000 1.263 195 A CA -0.125 51.615 52.037 -0.495 0.000 0.776 195 A CB 1.565 19.834 19.000 -1.219 0.000 1.347 195 A HN 1.367 nan 8.150 nan 0.000 0.443 196 A N -0.633 121.881 122.820 -0.511 0.000 2.594 196 A HA 0.811 5.131 4.320 -0.000 0.000 0.295 196 A C -0.331 176.859 177.584 -0.656 0.000 1.071 196 A CA 0.174 51.973 52.037 -0.398 0.000 0.685 196 A CB 0.986 19.867 19.000 -0.197 0.000 1.285 196 A HN 1.958 nan 8.150 nan 0.000 0.405 197 T N -0.787 113.539 114.554 -0.379 0.000 2.918 197 T HA 0.820 5.170 4.350 -0.000 0.000 0.286 197 T C -0.405 174.273 174.700 -0.036 0.000 1.026 197 T CA -0.533 61.435 62.100 -0.220 0.000 1.031 197 T CB 0.942 69.799 68.868 -0.019 0.000 1.046 197 T HN 0.571 nan 8.240 nan 0.000 0.479 198 I N 2.169 122.829 120.570 0.150 0.000 2.569 198 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 198 I C 0.622 177.006 176.117 0.445 0.000 1.088 198 I CA -1.038 60.413 61.300 0.252 0.000 1.047 198 I CB 2.632 40.800 38.000 0.279 0.000 1.237 198 I HN 0.950 nan 8.210 nan 0.000 0.421 199 T N 2.022 116.778 114.554 0.337 0.000 2.849 199 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 199 T C -1.715 173.053 174.700 0.114 0.000 1.004 199 T CA -1.541 60.714 62.100 0.258 0.000 1.021 199 T CB 1.433 70.395 68.868 0.157 0.000 1.013 199 T HN 0.386 nan 8.240 nan 0.000 0.527 200 P HA -0.146 nan 4.420 nan 0.000 0.217 200 P C 1.709 178.864 177.300 -0.242 0.000 1.151 200 P CA 1.079 63.885 63.100 -0.491 0.000 0.828 200 P CB 0.020 31.307 31.700 -0.687 0.000 0.788 201 Q N 0.418 120.022 119.800 -0.326 0.000 2.124 201 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 201 Q C 1.629 177.585 176.000 -0.073 0.000 0.977 201 Q CA 1.756 57.505 55.803 -0.089 0.000 0.850 201 Q CB -1.689 26.945 28.738 -0.173 0.000 0.901 201 Q HN 0.411 nan 8.270 nan 0.000 0.429 202 H N 0.296 119.376 119.070 0.015 0.000 2.524 202 H HA 0.162 4.718 4.556 -0.000 0.000 0.282 202 H C 1.932 177.269 175.328 0.015 0.000 1.016 202 H CA 0.867 56.937 56.048 0.037 0.000 1.270 202 H CB 0.230 29.997 29.762 0.008 0.000 1.394 202 H HN 0.119 nan 8.280 nan 0.000 0.568 203 L N -0.767 120.495 121.223 0.065 0.000 2.162 203 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 203 L C 1.976 178.778 176.870 -0.113 0.000 1.086 203 L CA 0.787 55.619 54.840 -0.013 0.000 0.778 203 L CB -0.092 41.958 42.059 -0.016 0.000 0.928 203 L HN 0.314 nan 8.230 nan 0.000 0.446 204 M N -1.481 117.974 119.600 -0.242 0.000 2.388 204 M HA 0.073 4.553 4.480 -0.000 0.000 0.265 204 M C -0.087 175.764 176.300 -0.748 0.000 1.088 204 M CA 1.233 56.184 55.300 -0.581 0.000 1.134 204 M CB 0.397 32.445 32.600 -0.919 0.000 1.384 204 M HN -0.020 nan 8.290 nan 0.000 0.447 205 F N -0.534 119.379 119.950 -0.062 0.000 2.620 205 F HA 0.338 4.865 4.527 -0.000 0.000 0.320 205 F C -0.074 175.832 175.800 0.176 0.000 1.069 205 F CA -1.365 56.580 58.000 -0.092 0.000 0.953 205 F CB 1.335 40.274 39.000 -0.102 0.000 1.322 205 F HN 0.031 nan 8.300 nan 0.000 0.479 206 N N -0.984 118.118 118.700 0.670 0.000 2.966 206 N HA 0.367 5.107 4.740 -0.000 0.000 0.314 206 N C 0.320 176.032 175.510 0.337 0.000 1.397 206 N CA -1.089 52.202 53.050 0.400 0.000 0.776 206 N CB 0.835 39.487 38.487 0.275 0.000 1.576 206 N HN 0.576 nan 8.380 nan 0.000 0.592 207 R N -0.648 119.994 120.500 0.236 0.000 2.159 207 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 207 R C 0.332 176.693 176.300 0.101 0.000 1.131 207 R CA 1.384 57.603 56.100 0.199 0.000 0.982 207 R CB -0.788 29.646 30.300 0.223 0.000 0.868 207 R HN 0.443 nan 8.270 nan 0.000 0.453 208 N N 0.996 119.705 118.700 0.016 0.000 2.166 208 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 208 N C 1.289 176.717 175.510 -0.137 0.000 1.019 208 N CA 1.395 54.385 53.050 -0.100 0.000 0.856 208 N CB -0.347 38.021 38.487 -0.197 0.000 0.993 208 N HN 0.527 nan 8.380 nan 0.000 0.426 209 H N -0.822 118.271 119.070 0.038 0.000 2.457 209 H HA 0.052 4.608 4.556 -0.000 0.000 0.294 209 H C 1.875 177.145 175.328 -0.097 0.000 1.064 209 H CA 1.043 57.061 56.048 -0.050 0.000 1.330 209 H CB 0.033 29.724 29.762 -0.120 0.000 1.395 209 H HN 0.185 nan 8.280 nan 0.000 0.541 210 M N -0.197 119.442 119.600 0.065 0.000 2.506 210 M HA 0.053 4.532 4.480 -0.000 0.000 0.260 210 M C 0.438 176.759 176.300 0.034 0.000 1.104 210 M CA 1.241 56.569 55.300 0.046 0.000 1.112 210 M CB 0.532 33.196 32.600 0.107 0.000 1.401 210 M HN 0.259 nan 8.290 nan 0.000 0.473 211 L N -1.375 119.862 121.223 0.024 0.000 3.076 211 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 211 L C -0.103 176.762 176.870 -0.008 0.000 1.152 211 L CA -0.463 54.385 54.840 0.014 0.000 0.996 211 L CB 1.216 43.296 42.059 0.035 0.000 1.453 211 L HN -0.183 nan 8.230 nan 0.000 0.571 212 V N 1.246 121.144 119.914 -0.026 0.000 2.461 212 V HA 0.503 4.623 4.120 -0.000 0.000 0.275 212 V C 1.250 177.330 176.094 -0.024 0.000 1.047 212 V CA 0.593 62.873 62.300 -0.033 0.000 0.955 212 V CB 0.680 32.470 31.823 -0.056 0.000 0.988 212 V HN 0.531 nan 8.190 nan 0.000 0.471 213 G N 3.244 112.033 108.800 -0.018 0.000 2.176 213 G HA2 0.150 4.110 3.960 -0.000 0.000 0.253 213 G HA3 0.150 4.110 3.960 -0.000 0.000 0.253 213 G C 0.597 175.491 174.900 -0.010 0.000 0.979 213 G CA -0.137 44.955 45.100 -0.013 0.000 0.641 213 G HN 2.162 nan 8.290 nan 0.000 0.530 214 G N -2.597 106.196 108.800 -0.012 0.000 2.333 214 G HA2 0.472 4.432 3.960 -0.000 0.000 0.330 214 G HA3 0.472 4.432 3.960 -0.000 0.000 0.330 214 G C -0.808 174.084 174.900 -0.013 0.000 1.465 214 G CA 0.224 45.317 45.100 -0.012 0.000 0.996 214 G HN 1.660 nan 8.290 nan 0.000 0.655 215 V N 0.783 120.685 119.914 -0.019 0.000 2.407 215 V HA 0.777 4.897 4.120 -0.000 0.000 0.278 215 V C 0.277 176.354 176.094 -0.028 0.000 1.037 215 V CA -0.667 61.618 62.300 -0.025 0.000 0.900 215 V CB 0.906 32.702 31.823 -0.045 0.000 0.983 215 V HN 0.682 nan 8.190 nan 0.000 0.459 216 R N 7.759 128.248 120.500 -0.017 0.000 2.335 216 R HA 0.353 4.693 4.340 -0.000 0.000 0.302 216 R C -1.939 174.354 176.300 -0.012 0.000 1.147 216 R CA -1.645 54.449 56.100 -0.009 0.000 1.111 216 R CB 1.290 31.588 30.300 -0.003 0.000 1.122 216 R HN 0.591 nan 8.270 nan 0.000 0.557 217 P HA -0.176 nan 4.420 nan 0.000 0.222 217 P C 0.491 177.728 177.300 -0.104 0.000 1.147 217 P CA 1.211 64.234 63.100 -0.128 0.000 0.790 217 P CB 0.231 31.771 31.700 -0.266 0.000 0.780 218 H N -0.802 118.317 119.070 0.081 0.000 2.546 218 H HA 0.142 4.698 4.556 -0.000 0.000 0.277 218 H C 1.822 177.221 175.328 0.119 0.000 1.004 218 H CA 0.647 56.759 56.048 0.106 0.000 1.231 218 H CB -0.170 29.646 29.762 0.091 0.000 1.382 218 H HN 0.233 nan 8.280 nan 0.000 0.580 219 L N 0.050 121.368 121.223 0.158 0.000 2.592 219 L HA 0.011 4.350 4.340 -0.000 0.000 0.227 219 L C 0.292 177.228 176.870 0.110 0.000 1.127 219 L CA -0.197 54.707 54.840 0.107 0.000 0.884 219 L CB -0.040 42.020 42.059 0.002 0.000 1.065 219 L HN 0.105 nan 8.230 nan 0.000 0.457 220 Y N 2.117 122.415 120.300 -0.003 0.000 2.436 220 Y HA 0.305 4.855 4.550 -0.000 0.000 0.343 220 Y C 0.181 176.074 175.900 -0.012 0.000 1.008 220 Y CA -1.340 56.747 58.100 -0.021 0.000 1.241 220 Y CB 0.313 38.742 38.460 -0.052 0.000 1.153 220 Y HN 0.198 nan 8.280 nan 0.000 0.521 221 C N 5.594 124.566 119.300 -0.546 0.000 3.288 221 C HA 0.764 5.224 4.460 -0.000 0.000 0.318 221 C C -1.407 173.311 174.990 -0.452 0.000 1.356 221 C CA -1.644 57.111 59.018 -0.439 0.000 1.359 221 C CB 0.772 28.395 27.740 -0.195 0.000 1.688 221 C HN 0.823 nan 8.230 nan 0.000 0.467 222 L N 1.559 122.603 121.223 -0.299 0.000 2.334 222 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 222 L C -2.291 174.393 176.870 -0.309 0.000 1.014 222 L CA -1.735 52.988 54.840 -0.195 0.000 0.815 222 L CB 1.779 43.810 42.059 -0.046 0.000 1.268 222 L HN 0.472 nan 8.230 nan 0.000 0.428 223 P HA 0.135 nan 4.420 nan 0.000 0.272 223 P C -0.288 176.953 177.300 -0.098 0.000 1.223 223 P CA -0.390 62.566 63.100 -0.240 0.000 0.784 223 P CB 0.718 32.233 31.700 -0.309 0.000 0.923 224 I N 2.118 122.612 120.570 -0.126 0.000 2.813 224 I HA -0.053 4.117 4.170 -0.000 0.000 0.287 224 I C 0.131 176.310 176.117 0.103 0.000 1.196 224 I CA 0.064 61.312 61.300 -0.087 0.000 1.421 224 I CB 0.085 37.911 38.000 -0.290 0.000 1.365 224 I HN 0.169 nan 8.210 nan 0.000 0.591 225 L N 7.698 129.032 121.223 0.184 0.000 2.559 225 L HA 0.003 4.343 4.340 -0.000 0.000 0.282 225 L C 0.445 177.529 176.870 0.355 0.000 1.232 225 L CA 0.376 55.384 54.840 0.280 0.000 0.885 225 L CB -0.227 41.968 42.059 0.227 0.000 1.131 225 L HN 0.591 nan 8.230 nan 0.000 0.498 226 K N 3.077 123.667 120.400 0.317 0.000 2.393 226 K HA 0.464 4.784 4.320 -0.000 0.000 0.241 226 K C -0.270 176.490 176.600 0.268 0.000 1.055 226 K CA -0.883 55.592 56.287 0.314 0.000 0.951 226 K CB 0.760 33.335 32.500 0.125 0.000 1.285 226 K HN 0.499 nan 8.250 nan 0.000 0.500 227 R N 0.053 120.713 120.500 0.267 0.000 2.707 227 R HA 0.092 4.432 4.340 -0.000 0.000 0.270 227 R C 0.901 177.295 176.300 0.157 0.000 1.083 227 R CA -0.191 56.002 56.100 0.155 0.000 1.182 227 R CB -0.017 30.322 30.300 0.065 0.000 1.084 227 R HN 0.531 nan 8.270 nan 0.000 0.528 228 N N 0.944 119.690 118.700 0.076 0.000 2.137 228 N HA -0.221 4.518 4.740 -0.000 0.000 0.190 228 N C 1.707 177.222 175.510 0.008 0.000 1.017 228 N CA 2.091 55.178 53.050 0.062 0.000 0.859 228 N CB -0.336 38.173 38.487 0.036 0.000 1.002 228 N HN 0.748 nan 8.380 nan 0.000 0.428 229 I N -2.350 118.172 120.570 -0.081 0.000 2.335 229 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 229 I C 1.682 177.668 176.117 -0.217 0.000 1.129 229 I CA 1.498 62.688 61.300 -0.184 0.000 1.402 229 I CB -0.623 37.206 38.000 -0.286 0.000 1.069 229 I HN 0.196 nan 8.210 nan 0.000 0.424 230 H N 0.926 120.007 119.070 0.018 0.000 2.333 230 H HA -0.137 4.419 4.556 -0.000 0.000 0.302 230 H C 2.220 177.557 175.328 0.016 0.000 1.075 230 H CA 1.924 57.981 56.048 0.014 0.000 1.348 230 H CB -0.485 29.297 29.762 0.032 0.000 1.393 230 H HN 0.561 nan 8.280 nan 0.000 0.509 231 Q N 0.709 120.605 119.800 0.160 0.000 2.096 231 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 231 Q C 2.064 178.087 176.000 0.039 0.000 0.993 231 Q CA 1.602 57.469 55.803 0.107 0.000 0.862 231 Q CB 0.212 29.025 28.738 0.124 0.000 0.915 231 Q HN 0.336 nan 8.270 nan 0.000 0.416 232 Q N -0.318 119.491 119.800 0.015 0.000 2.124 232 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 232 Q C 1.980 177.960 176.000 -0.034 0.000 0.977 232 Q CA 1.445 57.237 55.803 -0.018 0.000 0.850 232 Q CB -0.495 28.228 28.738 -0.025 0.000 0.901 232 Q HN 0.516 nan 8.270 nan 0.000 0.429 233 A N 0.806 123.609 122.820 -0.029 0.000 1.902 233 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 233 A C 2.260 179.815 177.584 -0.048 0.000 1.181 233 A CA 1.110 53.124 52.037 -0.039 0.000 0.623 233 A CB -0.706 18.281 19.000 -0.022 0.000 0.818 233 A HN 0.326 nan 8.150 nan 0.000 0.443 234 L N -1.189 120.016 121.223 -0.029 0.000 2.046 234 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 234 L C 2.861 179.681 176.870 -0.083 0.000 1.077 234 L CA 1.574 56.387 54.840 -0.045 0.000 0.747 234 L CB -0.522 41.532 42.059 -0.009 0.000 0.896 234 L HN 0.344 nan 8.230 nan 0.000 0.432 235 R N 0.096 120.543 120.500 -0.088 0.000 2.081 235 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 235 R C 2.206 178.411 176.300 -0.159 0.000 1.131 235 R CA 1.443 57.455 56.100 -0.147 0.000 0.960 235 R CB -0.247 29.985 30.300 -0.115 0.000 0.856 235 R HN 0.446 nan 8.270 nan 0.000 0.436 236 E N 0.495 120.632 120.200 -0.105 0.000 2.106 236 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 236 E C 1.901 178.447 176.600 -0.089 0.000 0.984 236 E CA 0.758 57.106 56.400 -0.087 0.000 0.806 236 E CB -0.070 29.591 29.700 -0.065 0.000 0.750 236 E HN 0.096 nan 8.360 nan 0.000 0.458 237 L N 1.126 122.292 121.223 -0.096 0.000 1.970 237 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 237 L C 2.505 179.354 176.870 -0.035 0.000 1.071 237 L CA 1.737 56.525 54.840 -0.086 0.000 0.751 237 L CB -0.679 41.316 42.059 -0.106 0.000 0.889 237 L HN 0.138 nan 8.230 nan 0.000 0.432 238 V N -2.183 117.669 119.914 -0.103 0.000 2.407 238 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 238 V C 2.467 178.484 176.094 -0.128 0.000 1.055 238 V CA 1.538 63.757 62.300 -0.136 0.000 1.049 238 V CB -1.944 29.580 31.823 -0.499 0.000 0.662 238 V HN 0.453 nan 8.190 nan 0.000 0.455 239 A N 1.457 124.142 122.820 -0.225 0.000 2.070 239 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 239 A C 2.515 180.132 177.584 0.056 0.000 1.159 239 A CA 2.053 54.050 52.037 -0.068 0.000 0.656 239 A CB -0.929 18.008 19.000 -0.105 0.000 0.800 239 A HN 1.016 nan 8.150 nan 0.000 0.453 240 S N -1.600 114.090 115.700 -0.017 0.000 2.481 240 S HA 0.266 4.736 4.470 -0.000 0.000 0.231 240 S C 1.610 176.072 174.600 -0.231 0.000 0.996 240 S CA 1.279 59.458 58.200 -0.035 0.000 0.942 240 S CB -0.558 62.640 63.200 -0.004 0.000 0.768 240 S HN 1.918 nan 8.310 nan 0.000 0.520 241 G N 0.450 108.982 108.800 -0.447 0.000 2.179 241 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 241 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 241 G C -0.053 174.753 174.900 -0.157 0.000 0.977 241 G CA 0.026 44.667 45.100 -0.765 0.000 0.641 241 G HN 0.724 nan 8.290 nan 0.000 0.533 242 F N 2.622 122.495 119.950 -0.130 0.000 2.604 242 F HA 0.245 4.771 4.527 -0.000 0.000 0.393 242 F C 1.248 177.054 175.800 0.011 0.000 1.043 242 F CA 0.337 58.310 58.000 -0.045 0.000 1.227 242 F CB 0.581 39.561 39.000 -0.034 0.000 1.016 242 F HN 0.230 nan 8.300 nan 0.000 0.556 243 N N 5.116 123.425 118.700 -0.651 0.000 2.235 243 N HA 0.034 4.774 4.740 -0.000 0.000 0.209 243 N C 0.285 175.534 175.510 -0.435 0.000 1.122 243 N CA 0.167 52.990 53.050 -0.377 0.000 0.845 243 N CB -0.129 38.235 38.487 -0.204 0.000 1.004 243 N HN 0.730 nan 8.380 nan 0.000 0.499 244 R N 0.040 119.987 120.500 -0.921 0.000 2.633 244 R HA 0.294 4.634 4.340 -0.000 0.000 0.348 244 R C -0.828 175.344 176.300 -0.212 0.000 1.100 244 R CA -0.190 55.645 56.100 -0.442 0.000 1.068 244 R CB 0.952 31.015 30.300 -0.394 0.000 1.351 244 R HN 0.032 nan 8.270 nan 0.000 0.575 245 V N 1.364 121.243 119.914 -0.059 0.000 2.628 245 V HA 0.691 4.810 4.120 -0.000 0.000 0.306 245 V C -1.337 174.746 176.094 -0.018 0.000 1.045 245 V CA -0.693 61.574 62.300 -0.054 0.000 0.905 245 V CB 1.405 33.392 31.823 0.272 0.000 0.997 245 V HN 0.243 nan 8.190 nan 0.000 0.436 246 F N 3.345 123.199 119.950 -0.158 0.000 2.745 246 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 246 F C -0.937 174.318 175.800 -0.908 0.000 1.155 246 F CA -1.411 56.181 58.000 -0.679 0.000 0.937 246 F CB 1.412 40.136 39.000 -0.460 0.000 1.361 246 F HN 0.478 nan 8.300 nan 0.000 0.472 247 L N 1.794 122.461 121.223 -0.927 0.000 2.534 247 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 247 L C -0.011 176.918 176.870 0.098 0.000 1.178 247 L CA 0.436 54.924 54.840 -0.586 0.000 0.907 247 L CB 0.001 41.788 42.059 -0.453 0.000 1.164 247 L HN 0.967 nan 8.230 nan 0.000 0.482 248 G N 1.851 110.756 108.800 0.175 0.000 2.782 248 G HA2 0.287 4.247 3.960 -0.000 0.000 0.280 248 G HA3 0.287 4.247 3.960 -0.000 0.000 0.280 248 G C 0.587 175.631 174.900 0.240 0.000 1.526 248 G CA 0.245 45.493 45.100 0.246 0.000 1.083 248 G HN 0.711 nan 8.290 nan 0.000 0.552 249 T N -0.331 114.334 114.554 0.184 0.000 2.867 249 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 249 T C 1.210 175.945 174.700 0.059 0.000 1.057 249 T CA 1.199 63.382 62.100 0.137 0.000 1.136 249 T CB -0.193 68.703 68.868 0.047 0.000 0.874 249 T HN 0.609 nan 8.240 nan 0.000 0.466 250 D N 1.100 121.538 120.400 0.062 0.000 2.737 250 D HA -0.170 4.470 4.640 -0.000 0.000 0.233 250 D C -0.155 176.258 176.300 0.189 0.000 1.155 250 D CA 0.693 54.750 54.000 0.096 0.000 0.667 250 D CB -1.740 39.018 40.800 -0.070 0.000 1.060 250 D HN 0.581 nan 8.370 nan 0.000 0.427 251 S N -0.367 115.433 115.700 0.167 0.000 2.546 251 S HA 0.407 4.877 4.470 -0.000 0.000 0.290 251 S C 0.186 174.968 174.600 0.303 0.000 1.262 251 S CA 0.438 58.743 58.200 0.175 0.000 1.083 251 S CB 0.281 63.560 63.200 0.132 0.000 0.859 251 S HN 0.615 nan 8.310 nan 0.000 0.495 252 A N 7.381 130.347 122.820 0.243 0.000 3.127 252 A HA 0.508 4.828 4.320 -0.000 0.000 0.319 252 A C -2.828 174.759 177.584 0.005 0.000 1.104 252 A CA -1.278 50.831 52.037 0.121 0.000 0.802 252 A CB 0.853 19.877 19.000 0.040 0.000 1.193 252 A HN 0.645 nan 8.150 nan 0.000 0.479 253 P HA 0.311 nan 4.420 nan 0.000 0.276 253 P C -0.973 176.070 177.300 -0.430 0.000 1.230 253 P CA 0.494 63.494 63.100 -0.167 0.000 0.776 253 P CB 0.734 32.203 31.700 -0.384 0.000 0.888 254 H N 0.662 119.722 119.070 -0.016 0.000 2.717 254 H HA 0.404 4.960 4.556 -0.000 0.000 0.366 254 H C 0.081 175.386 175.328 -0.039 0.000 1.132 254 H CA -0.761 55.267 56.048 -0.033 0.000 1.180 254 H CB 2.285 32.036 29.762 -0.018 0.000 1.678 254 H HN 0.509 nan 8.280 nan 0.000 0.537 255 A N 2.180 125.025 122.820 0.042 0.000 2.586 255 A HA -0.069 4.251 4.320 -0.000 0.000 0.231 255 A C 1.825 179.436 177.584 0.044 0.000 1.055 255 A CA 0.322 52.376 52.037 0.028 0.000 0.756 255 A CB 0.126 19.138 19.000 0.020 0.000 0.988 255 A HN 0.954 nan 8.150 nan 0.000 0.509 256 R N 0.925 121.496 120.500 0.119 0.000 2.096 256 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 256 R C 1.998 178.370 176.300 0.121 0.000 1.139 256 R CA 2.233 58.435 56.100 0.170 0.000 0.952 256 R CB -0.479 29.921 30.300 0.166 0.000 0.854 256 R HN 1.050 nan 8.270 nan 0.000 0.436 257 H N -0.758 118.351 119.070 0.065 0.000 2.491 257 H HA 0.003 4.559 4.556 -0.000 0.000 0.290 257 H C 1.106 176.446 175.328 0.021 0.000 1.050 257 H CA 0.773 56.843 56.048 0.037 0.000 1.309 257 H CB -0.029 29.749 29.762 0.028 0.000 1.392 257 H HN 0.134 nan 8.280 nan 0.000 0.554 258 R N 0.680 120.901 120.500 -0.465 0.000 2.246 258 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 258 R C 1.912 178.105 176.300 -0.179 0.000 0.984 258 R CA 0.115 56.018 56.100 -0.329 0.000 1.015 258 R CB 0.186 30.294 30.300 -0.320 0.000 0.930 258 R HN 0.294 nan 8.270 nan 0.000 0.475 259 K N 0.842 121.176 120.400 -0.109 0.000 2.128 259 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 259 K C 0.424 176.918 176.600 -0.176 0.000 1.050 259 K CA 0.702 56.906 56.287 -0.139 0.000 0.966 259 K CB 0.337 32.767 32.500 -0.117 0.000 0.759 259 K HN 0.217 nan 8.250 nan 0.000 0.454 260 E N 2.052 122.193 120.200 -0.099 0.000 2.360 260 E HA 0.081 4.431 4.350 -0.000 0.000 0.253 260 E C -0.430 176.151 176.600 -0.032 0.000 1.189 260 E CA -0.342 56.017 56.400 -0.068 0.000 1.252 260 E CB 0.514 30.222 29.700 0.012 0.000 1.408 260 E HN 0.139 nan 8.360 nan 0.000 0.464 261 S N -1.128 114.536 115.700 -0.061 0.000 2.806 261 S HA 0.254 4.724 4.470 -0.000 0.000 0.306 261 S C 1.099 175.662 174.600 -0.061 0.000 1.167 261 S CA -0.384 57.793 58.200 -0.039 0.000 0.847 261 S CB 1.287 64.465 63.200 -0.036 0.000 1.216 261 S HN 0.150 nan 8.310 nan 0.000 0.532 262 S N -1.076 114.596 115.700 -0.047 0.000 2.474 262 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 262 S C 0.774 175.327 174.600 -0.079 0.000 0.997 262 S CA 0.478 58.645 58.200 -0.056 0.000 0.949 262 S CB -0.892 62.286 63.200 -0.037 0.000 0.766 262 S HN 1.049 nan 8.310 nan 0.000 0.517 263 C N 2.482 121.729 119.300 -0.087 0.000 3.362 263 C HA 0.681 5.141 4.460 -0.000 0.000 0.276 263 C C 0.712 175.625 174.990 -0.128 0.000 1.102 263 C CA -0.794 58.159 59.018 -0.109 0.000 1.361 263 C CB -0.523 27.170 27.740 -0.078 0.000 1.822 263 C HN 0.574 nan 8.230 nan 0.000 0.538 264 G N 3.367 112.063 108.800 -0.174 0.000 2.365 264 G HA2 0.385 4.345 3.960 -0.000 0.000 0.249 264 G HA3 0.385 4.345 3.960 -0.000 0.000 0.249 264 G C 0.430 175.267 174.900 -0.105 0.000 1.288 264 G CA 0.026 45.028 45.100 -0.163 0.000 0.887 264 G HN 0.953 nan 8.290 nan 0.000 0.524 265 C N 1.451 120.643 119.300 -0.180 0.000 2.679 265 C HA 0.452 4.911 4.460 -0.000 0.000 0.417 265 C C 1.367 176.280 174.990 -0.128 0.000 1.302 265 C CA -0.226 58.609 59.018 -0.305 0.000 1.973 265 C CB -0.218 26.979 27.740 -0.904 0.000 2.715 265 C HN 0.910 nan 8.230 nan 0.000 0.628 266 A N 2.393 125.155 122.820 -0.096 0.000 2.366 266 A HA 0.687 5.007 4.320 -0.000 0.000 0.272 266 A C 0.487 178.068 177.584 -0.005 0.000 1.135 266 A CA 0.498 52.427 52.037 -0.180 0.000 0.804 266 A CB -0.197 18.582 19.000 -0.368 0.000 1.064 266 A HN 1.955 nan 8.150 nan 0.000 0.499 267 G N 0.242 109.064 108.800 0.038 0.000 2.312 267 G HA2 0.347 4.307 3.960 -0.000 0.000 0.322 267 G HA3 0.347 4.307 3.960 -0.000 0.000 0.322 267 G C -0.929 174.080 174.900 0.182 0.000 1.645 267 G CA -0.510 44.670 45.100 0.134 0.000 0.919 267 G HN 1.103 nan 8.290 nan 0.000 0.699 268 C N 1.774 121.142 119.300 0.113 0.000 2.295 268 C HA 0.584 5.044 4.460 -0.000 0.000 0.331 268 C C 0.361 175.458 174.990 0.178 0.000 1.280 268 C CA -0.574 58.529 59.018 0.141 0.000 1.746 268 C CB 0.363 28.090 27.740 -0.021 0.000 2.328 268 C HN 0.665 nan 8.230 nan 0.000 0.521 269 F N 5.553 125.556 119.950 0.088 0.000 2.515 269 F HA 0.262 4.789 4.527 -0.000 0.000 0.353 269 F C 0.968 176.802 175.800 0.056 0.000 1.213 269 F CA -0.848 57.178 58.000 0.043 0.000 1.194 269 F CB -0.211 38.800 39.000 0.018 0.000 1.488 269 F HN 0.723 nan 8.300 nan 0.000 0.619 270 N N 2.824 121.368 118.700 -0.260 0.000 2.205 270 N HA 0.122 4.862 4.740 -0.000 0.000 0.201 270 N C 1.479 176.823 175.510 -0.278 0.000 1.128 270 N CA 0.529 53.419 53.050 -0.267 0.000 0.867 270 N CB -0.379 37.830 38.487 -0.464 0.000 0.996 270 N HN 0.327 nan 8.380 nan 0.000 0.503 271 A N 1.746 124.328 122.820 -0.397 0.000 1.927 271 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 271 A C -0.153 177.377 177.584 -0.090 0.000 1.185 271 A CA 1.545 53.478 52.037 -0.172 0.000 0.639 271 A CB -1.593 17.366 19.000 -0.068 0.000 0.820 271 A HN 0.334 nan 8.150 nan 0.000 0.451 272 P HA -0.057 nan 4.420 nan 0.000 0.221 272 P C 1.088 178.412 177.300 0.040 0.000 1.150 272 P CA 1.943 64.999 63.100 -0.074 0.000 0.800 272 P CB -0.054 31.475 31.700 -0.286 0.000 0.787 273 T N -6.033 108.547 114.554 0.042 0.000 3.058 273 T HA 0.491 4.840 4.350 -0.000 0.000 0.278 273 T C 1.590 176.397 174.700 0.179 0.000 0.974 273 T CA 0.318 62.495 62.100 0.129 0.000 0.893 273 T CB -0.352 68.603 68.868 0.145 0.000 1.138 273 T HN -0.073 nan 8.240 nan 0.000 0.529 274 A N 1.989 124.898 122.820 0.150 0.000 1.877 274 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 274 A C 2.145 179.879 177.584 0.251 0.000 1.186 274 A CA 1.436 53.535 52.037 0.104 0.000 0.620 274 A CB -0.905 18.162 19.000 0.112 0.000 0.822 274 A HN 0.413 nan 8.150 nan 0.000 0.443 275 L N 0.112 121.565 121.223 0.383 0.000 2.012 275 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 275 L C 2.443 179.553 176.870 0.399 0.000 1.073 275 L CA 2.378 57.500 54.840 0.469 0.000 0.748 275 L CB -0.978 41.247 42.059 0.277 0.000 0.891 275 L HN 0.330 nan 8.230 nan 0.000 0.431 276 G N -2.214 106.748 108.800 0.269 0.000 2.422 276 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 276 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 276 G C 1.580 176.602 174.900 0.204 0.000 1.140 276 G CA 0.806 46.047 45.100 0.234 0.000 0.775 276 G HN 0.469 nan 8.290 nan 0.000 0.545 277 S N -0.046 115.760 115.700 0.177 0.000 2.368 277 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 277 S C 2.000 176.670 174.600 0.116 0.000 1.029 277 S CA 0.924 59.188 58.200 0.106 0.000 0.988 277 S CB -0.447 62.812 63.200 0.098 0.000 0.838 277 S HN 0.555 nan 8.310 nan 0.000 0.462 278 Y N 1.710 122.163 120.300 0.255 0.000 2.181 278 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 278 Y C 2.769 178.829 175.900 0.267 0.000 1.146 278 Y CA 0.707 59.025 58.100 0.363 0.000 1.164 278 Y CB -0.529 38.281 38.460 0.583 0.000 0.982 278 Y HN 0.281 nan 8.280 nan 0.000 0.515 279 A N -0.155 122.710 122.820 0.075 0.000 1.917 279 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 279 A C 2.235 179.596 177.584 -0.371 0.000 1.182 279 A CA 2.424 53.987 52.037 -0.789 0.000 0.633 279 A CB -1.312 16.910 19.000 -1.296 0.000 0.819 279 A HN 0.426 nan 8.150 nan 0.000 0.448 280 T N -0.396 114.144 114.554 -0.024 0.000 2.720 280 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 280 T C 1.890 176.634 174.700 0.073 0.000 1.037 280 T CA 1.628 63.821 62.100 0.156 0.000 1.144 280 T CB -0.455 68.518 68.868 0.175 0.000 0.864 280 T HN 0.176 nan 8.240 nan 0.000 0.444 281 V N 0.657 120.605 119.914 0.057 0.000 2.261 281 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 281 V C 2.114 178.180 176.094 -0.046 0.000 1.047 281 V CA 1.682 63.971 62.300 -0.017 0.000 1.015 281 V CB -0.788 31.003 31.823 -0.052 0.000 0.642 281 V HN 0.392 nan 8.190 nan 0.000 0.446 282 F N 0.452 120.367 119.950 -0.058 0.000 2.161 282 F HA -0.184 4.342 4.527 -0.000 0.000 0.300 282 F C 2.528 178.289 175.800 -0.065 0.000 1.089 282 F CA 2.081 60.046 58.000 -0.058 0.000 1.282 282 F CB -0.372 38.600 39.000 -0.047 0.000 1.010 282 F HN 0.197 nan 8.300 nan 0.000 0.485 283 E N 0.434 120.681 120.200 0.077 0.000 2.051 283 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 283 E C 1.954 178.597 176.600 0.072 0.000 0.991 283 E CA 1.570 58.019 56.400 0.082 0.000 0.799 283 E CB -0.104 29.698 29.700 0.170 0.000 0.748 283 E HN 0.496 nan 8.360 nan 0.000 0.449 284 E N -0.484 119.746 120.200 0.049 0.000 2.204 284 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 284 E C 1.628 178.230 176.600 0.002 0.000 0.989 284 E CA 0.675 57.089 56.400 0.023 0.000 0.824 284 E CB 0.080 29.781 29.700 0.002 0.000 0.756 284 E HN 0.311 nan 8.360 nan 0.000 0.477 285 M N 0.566 120.155 119.600 -0.017 0.000 2.561 285 M HA 0.041 4.521 4.480 -0.000 0.000 0.238 285 M C -0.127 176.183 176.300 0.016 0.000 1.131 285 M CA 0.302 55.583 55.300 -0.031 0.000 1.046 285 M CB -0.403 32.131 32.600 -0.110 0.000 1.532 285 M HN -0.016 nan 8.290 nan 0.000 0.497 286 N N 0.884 119.607 118.700 0.040 0.000 2.727 286 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 286 N C 0.145 175.700 175.510 0.076 0.000 1.048 286 N CA 0.951 54.033 53.050 0.053 0.000 0.714 286 N CB -1.436 37.075 38.487 0.039 0.000 0.959 286 N HN 0.524 nan 8.380 nan 0.000 0.544 287 A N -0.680 122.214 122.820 0.124 0.000 2.594 287 A HA 0.380 4.699 4.320 -0.000 0.000 0.292 287 A C 1.496 179.253 177.584 0.288 0.000 1.026 287 A CA -0.425 51.740 52.037 0.214 0.000 0.983 287 A CB 0.214 19.382 19.000 0.280 0.000 1.233 287 A HN 0.215 nan 8.150 nan 0.000 0.519 288 L N 0.202 121.513 121.223 0.147 0.000 2.265 288 L HA -0.217 4.122 4.340 -0.000 0.000 0.215 288 L C 2.976 179.865 176.870 0.032 0.000 1.117 288 L CA 1.505 56.390 54.840 0.074 0.000 0.782 288 L CB -0.117 41.923 42.059 -0.031 0.000 0.914 288 L HN 0.756 nan 8.230 nan 0.000 0.441 289 Q N -0.505 119.255 119.800 -0.066 0.000 2.364 289 Q HA -0.225 4.114 4.340 -0.000 0.000 0.209 289 Q C 1.011 176.896 176.000 -0.192 0.000 0.977 289 Q CA 1.498 57.201 55.803 -0.167 0.000 0.885 289 Q CB -0.405 28.168 28.738 -0.274 0.000 0.941 289 Q HN 0.593 nan 8.270 nan 0.000 0.464 290 H N -1.012 118.153 119.070 0.158 0.000 2.586 290 H HA 0.114 4.670 4.556 -0.000 0.000 0.273 290 H C 1.124 176.420 175.328 -0.053 0.000 0.997 290 H CA -0.126 56.014 56.048 0.153 0.000 1.177 290 H CB -0.145 29.802 29.762 0.309 0.000 1.471 290 H HN 0.232 nan 8.280 nan 0.000 0.538 291 F N 2.447 122.176 119.950 -0.369 0.000 2.084 291 F HA -0.131 4.395 4.527 -0.000 0.000 0.296 291 F C 2.456 178.029 175.800 -0.378 0.000 1.111 291 F CA 1.722 59.197 58.000 -0.874 0.000 1.224 291 F CB -0.014 38.583 39.000 -0.673 0.000 0.991 291 F HN 0.091 nan 8.300 nan 0.000 0.471 292 E N 0.234 120.249 120.200 -0.309 0.000 2.058 292 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 292 E C 2.250 178.717 176.600 -0.222 0.000 0.997 292 E CA 1.312 57.523 56.400 -0.315 0.000 0.801 292 E CB -0.409 29.235 29.700 -0.092 0.000 0.746 292 E HN 0.472 nan 8.360 nan 0.000 0.450 293 A N 0.503 123.273 122.820 -0.083 0.000 1.902 293 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 293 A C 2.033 179.617 177.584 0.000 0.000 1.181 293 A CA 1.400 53.430 52.037 -0.012 0.000 0.623 293 A CB -0.958 18.087 19.000 0.074 0.000 0.818 293 A HN 0.533 nan 8.150 nan 0.000 0.443 294 F N 0.579 120.440 119.950 -0.148 0.000 2.095 294 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 294 F C 2.366 178.082 175.800 -0.140 0.000 1.104 294 F CA 1.987 59.929 58.000 -0.097 0.000 1.232 294 F CB -0.532 38.398 39.000 -0.116 0.000 0.987 294 F HN 0.299 nan 8.300 nan 0.000 0.475 295 C N -0.714 118.421 119.300 -0.276 0.000 2.464 295 C HA 0.048 4.508 4.460 -0.000 0.000 0.278 295 C C 2.305 177.207 174.990 -0.148 0.000 1.375 295 C CA 1.285 60.117 59.018 -0.310 0.000 1.761 295 C CB -0.982 26.460 27.740 -0.497 0.000 1.944 295 C HN 0.561 nan 8.230 nan 0.000 0.509 296 S N -1.604 114.015 115.700 -0.134 0.000 2.744 296 S HA 0.185 4.655 4.470 -0.000 0.000 0.265 296 S C 0.966 175.532 174.600 -0.056 0.000 1.065 296 S CA 0.043 58.196 58.200 -0.078 0.000 1.191 296 S CB 0.586 63.705 63.200 -0.136 0.000 1.150 296 S HN 0.347 nan 8.310 nan 0.000 0.646 297 V N 1.406 121.274 119.914 -0.076 0.000 3.103 297 V HA 0.120 4.240 4.120 -0.000 0.000 0.229 297 V C 1.510 177.523 176.094 -0.135 0.000 1.304 297 V CA 0.325 62.575 62.300 -0.083 0.000 1.298 297 V CB -0.410 31.380 31.823 -0.056 0.000 1.093 297 V HN 0.217 nan 8.190 nan 0.000 0.489 298 N N 1.940 120.563 118.700 -0.129 0.000 2.104 298 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 298 N C 1.814 177.026 175.510 -0.497 0.000 1.024 298 N CA 1.889 54.854 53.050 -0.142 0.000 0.853 298 N CB -0.673 37.844 38.487 0.051 0.000 1.008 298 N HN 0.516 nan 8.380 nan 0.000 0.424 299 G N 1.726 109.928 108.800 -0.996 0.000 2.453 299 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 299 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 299 G C -0.742 173.368 174.900 -1.316 0.000 1.201 299 G CA 0.562 44.327 45.100 -2.224 0.000 0.784 299 G HN 0.327 nan 8.290 nan 0.000 0.545 300 P HA -0.146 nan 4.420 nan 0.000 0.215 300 P C 1.850 179.019 177.300 -0.219 0.000 1.157 300 P CA 1.644 64.575 63.100 -0.281 0.000 0.874 300 P CB -0.096 31.560 31.700 -0.074 0.000 0.790 301 Q N -1.624 118.051 119.800 -0.208 0.000 2.061 301 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 301 Q C 2.009 177.937 176.000 -0.121 0.000 0.984 301 Q CA 1.528 57.252 55.803 -0.132 0.000 0.846 301 Q CB -0.643 28.035 28.738 -0.100 0.000 0.902 301 Q HN 0.140 nan 8.270 nan 0.000 0.421 302 F N -0.463 119.301 119.950 -0.309 0.000 2.163 302 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 302 F C 1.286 176.914 175.800 -0.286 0.000 1.094 302 F CA 1.185 59.023 58.000 -0.271 0.000 1.290 302 F CB -0.102 38.749 39.000 -0.248 0.000 1.017 302 F HN 0.108 nan 8.300 nan 0.000 0.483 303 Y N 0.478 120.594 120.300 -0.307 0.000 2.583 303 Y HA 0.192 4.742 4.550 -0.000 0.000 0.293 303 Y C 1.822 177.612 175.900 -0.183 0.000 1.157 303 Y CA 0.627 58.578 58.100 -0.248 0.000 1.315 303 Y CB -0.458 37.845 38.460 -0.263 0.000 1.021 303 Y HN 0.183 nan 8.280 nan 0.000 0.536 304 G N 0.813 109.570 108.800 -0.071 0.000 2.198 304 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 304 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 304 G C -0.340 174.548 174.900 -0.019 0.000 1.042 304 G CA 0.155 45.218 45.100 -0.061 0.000 0.791 304 G HN 0.277 nan 8.290 nan 0.000 0.502 305 L N 0.059 121.276 121.223 -0.009 0.000 2.319 305 L HA 0.628 4.968 4.340 -0.000 0.000 0.267 305 L C -1.740 175.123 176.870 -0.012 0.000 1.011 305 L CA -2.650 52.195 54.840 0.008 0.000 0.818 305 L CB 1.986 44.084 42.059 0.065 0.000 1.316 305 L HN -0.074 nan 8.230 nan 0.000 0.432 306 P HA 0.099 nan 4.420 nan 0.000 0.272 306 P C -0.609 176.675 177.300 -0.026 0.000 1.223 306 P CA -0.259 62.824 63.100 -0.029 0.000 0.784 306 P CB 0.801 32.480 31.700 -0.035 0.000 0.923 307 V N 3.137 123.026 119.914 -0.042 0.000 2.686 307 V HA 0.053 4.172 4.120 -0.000 0.000 0.295 307 V C 1.033 177.077 176.094 -0.084 0.000 1.055 307 V CA -0.407 61.860 62.300 -0.056 0.000 1.050 307 V CB -0.125 31.658 31.823 -0.067 0.000 0.984 307 V HN 0.539 nan 8.190 nan 0.000 0.482 308 N N 3.487 122.122 118.700 -0.109 0.000 2.441 308 N HA 0.028 4.768 4.740 -0.000 0.000 0.251 308 N C 0.422 175.796 175.510 -0.226 0.000 1.242 308 N CA -0.039 52.922 53.050 -0.150 0.000 0.898 308 N CB 0.774 39.165 38.487 -0.160 0.000 1.100 308 N HN 0.857 nan 8.380 nan 0.000 0.443 309 D N -2.152 118.127 120.400 -0.202 0.000 2.398 309 D HA -0.017 4.623 4.640 -0.000 0.000 0.210 309 D C 0.401 176.535 176.300 -0.278 0.000 1.094 309 D CA -0.157 53.712 54.000 -0.217 0.000 0.839 309 D CB -0.179 40.567 40.800 -0.089 0.000 0.963 309 D HN 0.458 nan 8.370 nan 0.000 0.506 310 T N -2.799 111.569 114.554 -0.311 0.000 2.937 310 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 310 T C -0.432 173.973 174.700 -0.492 0.000 1.012 310 T CA -0.818 61.148 62.100 -0.225 0.000 0.997 310 T CB 1.246 70.072 68.868 -0.069 0.000 1.136 310 T HN -0.086 nan 8.240 nan 0.000 0.551 311 F N 0.184 120.118 119.950 -0.026 0.000 2.577 311 F HA 0.714 5.240 4.527 -0.000 0.000 0.318 311 F C 0.074 175.855 175.800 -0.031 0.000 1.065 311 F CA -1.313 56.670 58.000 -0.027 0.000 0.929 311 F CB 1.960 40.951 39.000 -0.015 0.000 1.237 311 F HN 0.760 nan 8.300 nan 0.000 0.468 312 I N -1.506 119.148 120.570 0.141 0.000 3.002 312 I HA 0.718 4.888 4.170 -0.000 0.000 0.310 312 I C -1.496 174.686 176.117 0.107 0.000 1.087 312 I CA -0.898 60.451 61.300 0.081 0.000 1.017 312 I CB 2.601 40.597 38.000 -0.007 0.000 1.226 312 I HN 0.529 nan 8.210 nan 0.000 0.443 313 E N 3.509 123.762 120.200 0.088 0.000 2.210 313 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 313 E C -1.546 175.128 176.600 0.122 0.000 0.883 313 E CA -0.784 55.679 56.400 0.105 0.000 0.761 313 E CB 2.832 32.587 29.700 0.090 0.000 1.156 313 E HN 0.395 nan 8.360 nan 0.000 0.412 314 L N 2.249 123.569 121.223 0.162 0.000 2.325 314 L HA 0.429 4.768 4.340 -0.000 0.000 0.279 314 L C -0.537 176.561 176.870 0.381 0.000 1.054 314 L CA -0.719 54.270 54.840 0.250 0.000 0.804 314 L CB 1.407 43.600 42.059 0.222 0.000 1.200 314 L HN 0.293 nan 8.230 nan 0.000 0.436 315 V N 2.144 122.271 119.914 0.356 0.000 2.628 315 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 315 V C 0.110 176.223 176.094 0.032 0.000 1.045 315 V CA -0.868 61.565 62.300 0.222 0.000 0.905 315 V CB 1.855 33.730 31.823 0.087 0.000 0.997 315 V HN 0.659 nan 8.190 nan 0.000 0.436 316 R N 2.698 122.957 120.500 -0.402 0.000 3.657 316 R HA 0.366 4.706 4.340 -0.000 0.000 0.220 316 R C -0.396 175.616 176.300 -0.480 0.000 1.548 316 R CA 0.041 55.546 56.100 -0.991 0.000 1.465 316 R CB 0.057 29.465 30.300 -1.487 0.000 1.330 316 R HN 0.809 nan 8.270 nan 0.000 0.707 317 E N 1.180 121.209 120.200 -0.286 0.000 2.292 317 E HA 0.149 4.499 4.350 -0.000 0.000 0.272 317 E C -1.122 175.403 176.600 -0.124 0.000 0.881 317 E CA -0.773 55.528 56.400 -0.165 0.000 0.754 317 E CB 2.347 31.994 29.700 -0.089 0.000 1.201 317 E HN 0.382 nan 8.360 nan 0.000 0.425 318 E N 2.272 122.409 120.200 -0.103 0.000 2.360 318 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 318 E C -0.402 176.177 176.600 -0.036 0.000 1.022 318 E CA 0.220 56.576 56.400 -0.072 0.000 0.887 318 E CB 0.904 30.565 29.700 -0.066 0.000 0.990 318 E HN 0.268 nan 8.360 nan 0.000 0.426 319 Q N 1.623 121.412 119.800 -0.017 0.000 2.484 319 Q HA 0.292 4.632 4.340 -0.000 0.000 0.285 319 Q C -0.839 175.163 176.000 0.003 0.000 1.097 319 Q CA -0.970 54.834 55.803 0.001 0.000 0.802 319 Q CB 2.219 30.969 28.738 0.020 0.000 1.444 319 Q HN 0.377 nan 8.270 nan 0.000 0.429 320 Q N 1.384 121.189 119.800 0.008 0.000 2.290 320 Q HA 0.351 4.691 4.340 -0.000 0.000 0.259 320 Q C -0.790 175.219 176.000 0.014 0.000 0.941 320 Q CA -0.391 55.416 55.803 0.006 0.000 0.912 320 Q CB 2.045 30.786 28.738 0.006 0.000 1.244 320 Q HN 0.410 nan 8.270 nan 0.000 0.441 321 V N 2.305 122.223 119.914 0.005 0.000 2.614 321 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 321 V C 0.620 176.721 176.094 0.011 0.000 1.049 321 V CA -0.482 61.823 62.300 0.009 0.000 1.038 321 V CB 0.879 32.692 31.823 -0.016 0.000 0.980 321 V HN 0.879 nan 8.190 nan 0.000 0.481 322 A N 4.370 127.208 122.820 0.030 0.000 2.587 322 A HA 0.050 4.370 4.320 -0.000 0.000 0.233 322 A C 1.319 178.911 177.584 0.013 0.000 1.049 322 A CA 0.024 52.081 52.037 0.034 0.000 0.754 322 A CB 0.043 19.080 19.000 0.063 0.000 0.977 322 A HN 0.914 nan 8.150 nan 0.000 0.509 323 E N 0.330 120.537 120.200 0.012 0.000 2.152 323 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 323 E C 0.618 177.215 176.600 -0.004 0.000 0.983 323 E CA 1.446 57.844 56.400 -0.003 0.000 0.818 323 E CB -0.129 29.573 29.700 0.003 0.000 0.758 323 E HN 0.855 nan 8.360 nan 0.000 0.467 324 S N -0.884 114.828 115.700 0.020 0.000 2.587 324 S HA 0.596 5.066 4.470 -0.000 0.000 0.269 324 S C -0.774 173.859 174.600 0.056 0.000 1.154 324 S CA -0.945 57.272 58.200 0.029 0.000 0.824 324 S CB 1.311 64.526 63.200 0.025 0.000 1.118 324 S HN 0.030 nan 8.310 nan 0.000 0.462 325 I N 1.321 121.928 120.570 0.062 0.000 2.468 325 I HA 0.589 4.758 4.170 -0.000 0.000 0.285 325 I C 0.323 176.479 176.117 0.065 0.000 1.039 325 I CA -0.913 60.442 61.300 0.091 0.000 1.074 325 I CB 1.763 39.829 38.000 0.110 0.000 1.228 325 I HN 0.998 nan 8.210 nan 0.000 0.436 326 A N 7.520 130.385 122.820 0.074 0.000 2.511 326 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 326 A C -0.325 177.288 177.584 0.048 0.000 1.069 326 A CA 0.261 52.331 52.037 0.055 0.000 0.763 326 A CB 0.249 19.281 19.000 0.054 0.000 1.001 326 A HN 0.694 nan 8.150 nan 0.000 0.498 327 L N 1.390 122.633 121.223 0.034 0.000 2.331 327 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 327 L C 1.702 178.591 176.870 0.032 0.000 1.015 327 L CA -0.721 54.135 54.840 0.028 0.000 0.807 327 L CB 1.250 43.321 42.059 0.020 0.000 1.293 327 L HN 0.871 nan 8.230 nan 0.000 0.451 328 T N -0.932 113.640 114.554 0.030 0.000 2.665 328 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 328 T C -0.013 174.703 174.700 0.026 0.000 1.035 328 T CA 1.300 63.417 62.100 0.027 0.000 1.151 328 T CB -0.183 68.700 68.868 0.026 0.000 0.862 328 T HN 0.519 nan 8.240 nan 0.000 0.438 329 D N 0.946 121.364 120.400 0.031 0.000 2.505 329 D HA 0.470 5.110 4.640 -0.000 0.000 0.249 329 D C -0.234 176.096 176.300 0.050 0.000 1.082 329 D CA -0.330 53.687 54.000 0.029 0.000 0.839 329 D CB 1.743 42.556 40.800 0.023 0.000 1.317 329 D HN 0.041 nan 8.370 nan 0.000 0.497 330 D N 0.045 120.472 120.400 0.044 0.000 4.160 330 D HA -0.181 4.459 4.640 -0.000 0.000 0.291 330 D C -0.830 175.510 176.300 0.067 0.000 2.226 330 D CA 1.203 55.250 54.000 0.078 0.000 1.157 330 D CB -0.404 40.507 40.800 0.185 0.000 1.020 330 D HN 0.530 nan 8.370 nan 0.000 1.219 331 T N -1.978 112.623 114.554 0.078 0.000 2.864 331 T HA 0.614 4.964 4.350 -0.000 0.000 0.299 331 T C -1.100 173.625 174.700 0.041 0.000 1.166 331 T CA -0.890 61.240 62.100 0.051 0.000 1.007 331 T CB 1.522 70.420 68.868 0.051 0.000 1.219 331 T HN 0.473 nan 8.240 nan 0.000 0.506 332 L N 1.882 123.108 121.223 0.004 0.000 2.322 332 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 332 L C -0.820 176.064 176.870 0.024 0.000 1.014 332 L CA -0.807 54.016 54.840 -0.028 0.000 0.815 332 L CB 1.853 43.796 42.059 -0.194 0.000 1.247 332 L HN 0.724 nan 8.230 nan 0.000 0.421 333 V N 7.260 127.189 119.914 0.024 0.000 2.348 333 V HA 0.429 4.549 4.120 -0.000 0.000 0.270 333 V C -1.927 174.188 176.094 0.035 0.000 1.037 333 V CA -1.298 60.956 62.300 -0.076 0.000 0.872 333 V CB 0.935 32.508 31.823 -0.417 0.000 1.002 333 V HN 0.710 nan 8.190 nan 0.000 0.464 334 P HA 0.164 nan 4.420 nan 0.000 0.276 334 P C -0.367 176.980 177.300 0.078 0.000 1.244 334 P CA -0.561 62.621 63.100 0.136 0.000 0.801 334 P CB 0.751 32.458 31.700 0.013 0.000 1.006 335 F N 3.167 123.084 119.950 -0.056 0.000 2.608 335 F HA 0.023 4.550 4.527 -0.000 0.000 0.380 335 F C 1.233 177.022 175.800 -0.018 0.000 1.083 335 F CA 0.356 58.343 58.000 -0.022 0.000 1.266 335 F CB -0.458 38.521 39.000 -0.035 0.000 1.076 335 F HN 0.283 nan 8.300 nan 0.000 0.574 336 L N 3.756 124.680 121.223 -0.499 0.000 4.040 336 L HA -0.264 4.076 4.340 -0.000 0.000 0.410 336 L C 0.661 177.432 176.870 -0.166 0.000 1.187 336 L CA 0.124 54.736 54.840 -0.380 0.000 0.956 336 L CB -2.425 39.381 42.059 -0.422 0.000 2.022 336 L HN 0.875 nan 8.230 nan 0.000 0.897 337 A N 0.470 123.216 122.820 -0.122 0.000 2.567 337 A HA 0.376 4.696 4.320 -0.000 0.000 0.240 337 A C 1.679 179.225 177.584 -0.063 0.000 1.053 337 A CA 1.259 53.250 52.037 -0.078 0.000 0.755 337 A CB 0.085 19.029 19.000 -0.093 0.000 0.978 337 A HN 1.533 nan 8.150 nan 0.000 0.507 338 G N 1.333 110.111 108.800 -0.038 0.000 2.212 338 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.266 338 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.266 338 G C 0.130 175.013 174.900 -0.028 0.000 0.978 338 G CA 0.556 45.640 45.100 -0.026 0.000 0.632 338 G HN 0.841 nan 8.290 nan 0.000 0.537 339 E N 0.666 120.841 120.200 -0.042 0.000 2.318 339 E HA 0.465 4.815 4.350 -0.000 0.000 0.265 339 E C -0.044 176.539 176.600 -0.027 0.000 1.069 339 E CA -0.115 56.262 56.400 -0.039 0.000 0.893 339 E CB 0.861 30.525 29.700 -0.061 0.000 1.076 339 E HN 0.124 nan 8.360 nan 0.000 0.414 340 T N 1.463 116.004 114.554 -0.022 0.000 2.729 340 T HA 0.307 4.657 4.350 -0.000 0.000 0.296 340 T C 0.252 174.941 174.700 -0.020 0.000 0.928 340 T CA -0.569 61.520 62.100 -0.019 0.000 1.045 340 T CB 0.287 69.143 68.868 -0.020 0.000 0.902 340 T HN 0.301 nan 8.240 nan 0.000 0.500 341 V N 2.462 122.369 119.914 -0.011 0.000 2.850 341 V HA 0.637 4.756 4.120 -0.000 0.000 0.315 341 V C 1.154 177.244 176.094 -0.007 0.000 1.064 341 V CA -1.050 61.253 62.300 0.005 0.000 0.979 341 V CB 1.875 33.716 31.823 0.031 0.000 1.039 341 V HN 0.751 nan 8.190 nan 0.000 0.452 342 R N 1.230 121.732 120.500 0.004 0.000 2.112 342 R HA 0.255 4.595 4.340 -0.000 0.000 0.216 342 R C -0.206 175.950 176.300 -0.240 0.000 1.080 342 R CA 0.310 56.336 56.100 -0.123 0.000 0.996 342 R CB 0.250 30.489 30.300 -0.101 0.000 0.902 342 R HN 0.750 nan 8.270 nan 0.000 0.449 343 W N -0.130 121.166 121.300 -0.006 0.000 2.632 343 W HA 0.524 5.184 4.660 -0.000 0.000 0.328 343 W C -0.748 175.784 176.519 0.022 0.000 1.044 343 W CA -0.525 56.820 57.345 -0.000 0.000 1.225 343 W CB 2.234 31.686 29.460 -0.013 0.000 1.396 343 W HN -0.158 nan 8.180 nan 0.000 0.499 344 S N 0.777 116.646 115.700 0.281 0.000 2.595 344 S HA 0.524 4.994 4.470 -0.000 0.000 0.281 344 S C -0.973 173.735 174.600 0.181 0.000 1.117 344 S CA -0.819 57.493 58.200 0.187 0.000 0.873 344 S CB 1.655 64.919 63.200 0.107 0.000 1.108 344 S HN 0.135 nan 8.310 nan 0.000 0.477 345 V N 2.903 122.896 119.914 0.131 0.000 2.508 345 V HA 0.192 4.311 4.120 -0.000 0.000 0.281 345 V C 0.823 176.963 176.094 0.077 0.000 1.041 345 V CA -0.027 62.332 62.300 0.098 0.000 1.016 345 V CB 0.659 32.513 31.823 0.051 0.000 0.984 345 V HN 0.767 nan 8.190 nan 0.000 0.478 346 K N 0.000 120.447 120.400 0.079 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.323 56.287 0.060 0.000 0.838 346 K CB 0.000 32.538 32.500 0.064 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543