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 1rzq_1_B DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVV 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.236 176.300 -0.107 0.000 2.045 8 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 8 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 9 I N 1.488 121.958 120.570 -0.166 0.000 2.493 9 I HA -0.080 4.091 4.170 0.001 0.000 0.254 9 I C 1.920 177.922 176.117 -0.192 0.000 1.160 9 I CA 2.092 63.224 61.300 -0.279 0.000 1.445 9 I CB -0.288 37.494 38.000 -0.363 0.000 1.086 9 I HN 0.286 nan 8.210 nan 0.000 0.433 10 S N -1.273 114.349 115.700 -0.129 0.000 2.442 10 S HA -0.177 4.294 4.470 0.001 0.000 0.236 10 S C 1.960 176.513 174.600 -0.078 0.000 1.007 10 S CA 1.329 59.472 58.200 -0.094 0.000 0.965 10 S CB -1.429 61.729 63.200 -0.070 0.000 0.773 10 S HN 0.648 nan 8.310 nan 0.000 0.504 11 T N -0.208 114.301 114.554 -0.075 0.000 3.054 11 T HA 0.301 4.652 4.350 0.001 0.000 0.259 11 T C 0.644 175.311 174.700 -0.055 0.000 1.092 11 T CA -0.229 61.838 62.100 -0.055 0.000 1.121 11 T CB -0.615 68.227 68.868 -0.043 0.000 0.912 11 T HN 0.336 nan 8.240 nan 0.000 0.489 12 L N 3.857 125.035 121.223 -0.075 0.000 2.410 12 L HA 0.310 4.650 4.340 0.001 0.000 0.273 12 L C -1.885 174.950 176.870 -0.058 0.000 1.144 12 L CA -2.026 52.778 54.840 -0.061 0.000 0.863 12 L CB 0.288 42.300 42.059 -0.079 0.000 1.140 12 L HN 0.146 nan 8.230 nan 0.000 0.463 13 P HA 0.164 nan 4.420 nan 0.000 0.272 13 P C -0.860 176.412 177.300 -0.047 0.000 1.223 13 P CA -0.264 62.811 63.100 -0.042 0.000 0.784 13 P CB 0.856 32.535 31.700 -0.034 0.000 0.923 14 R N 0.428 120.896 120.500 -0.054 0.000 2.668 14 R HA 0.700 5.041 4.340 0.001 0.000 0.279 14 R C -0.716 175.541 176.300 -0.071 0.000 0.976 14 R CA -1.066 54.995 56.100 -0.065 0.000 0.978 14 R CB 1.908 32.165 30.300 -0.072 0.000 1.133 14 R HN 0.301 nan 8.270 nan 0.000 0.484 15 V N 2.070 121.929 119.914 -0.093 0.000 2.760 15 V HA 0.460 4.580 4.120 0.001 0.000 0.309 15 V C -1.482 174.506 176.094 -0.178 0.000 1.077 15 V CA -0.810 61.425 62.300 -0.110 0.000 0.910 15 V CB 2.018 33.788 31.823 -0.088 0.000 1.008 15 V HN 0.616 nan 8.190 nan 0.000 0.424 16 K N 4.670 124.966 120.400 -0.173 0.000 2.159 16 K HA 0.744 5.065 4.320 0.001 0.000 0.266 16 K C -1.425 175.006 176.600 -0.282 0.000 0.975 16 K CA -0.323 55.828 56.287 -0.227 0.000 0.865 16 K CB 1.792 34.204 32.500 -0.146 0.000 1.087 16 K HN 0.535 nan 8.250 nan 0.000 0.446 17 V N 3.777 123.427 119.914 -0.441 0.000 2.555 17 V HA 0.321 4.441 4.120 0.001 0.000 0.302 17 V C -0.965 174.960 176.094 -0.281 0.000 1.038 17 V CA -0.912 61.109 62.300 -0.464 0.000 0.887 17 V CB 1.913 33.205 31.823 -0.885 0.000 0.991 17 V HN 0.791 nan 8.190 nan 0.000 0.434 18 D N 4.604 124.907 120.400 -0.161 0.000 2.359 18 D HA 0.411 5.052 4.640 0.001 0.000 0.230 18 D C 0.048 176.364 176.300 0.027 0.000 1.118 18 D CA -0.079 53.898 54.000 -0.038 0.000 0.844 18 D CB 1.529 42.329 40.800 -0.000 0.000 1.059 18 D HN 0.314 nan 8.370 nan 0.000 0.493 19 L N 1.399 122.679 121.223 0.095 0.000 2.482 19 L HA 0.199 4.539 4.340 0.001 0.000 0.273 19 L C 0.245 177.247 176.870 0.221 0.000 1.228 19 L CA -0.183 54.782 54.840 0.210 0.000 0.827 19 L CB 0.570 42.772 42.059 0.238 0.000 1.099 19 L HN 0.010 nan 8.230 nan 0.000 0.494 20 V N 1.690 121.774 119.914 0.285 0.000 2.680 20 V HA 0.267 4.387 4.120 0.001 0.000 0.309 20 V C 0.002 176.261 176.094 0.275 0.000 1.052 20 V CA -1.030 61.427 62.300 0.262 0.000 0.908 20 V CB 1.823 33.819 31.823 0.287 0.000 1.001 20 V HN 0.617 nan 8.190 nan 0.000 0.431 21 K N 4.396 124.948 120.400 0.254 0.000 2.412 21 K HA 0.257 4.578 4.320 0.001 0.000 0.281 21 K C -2.427 174.327 176.600 0.257 0.000 1.027 21 K CA -1.213 55.215 56.287 0.235 0.000 0.989 21 K CB 0.899 33.520 32.500 0.201 0.000 0.935 21 K HN 0.351 nan 8.250 nan 0.000 0.475 22 P HA -0.027 nan 4.420 nan 0.000 0.269 22 P C -2.209 175.071 177.300 -0.033 0.000 1.217 22 P CA -0.977 62.177 63.100 0.090 0.000 0.783 22 P CB 0.284 31.978 31.700 -0.010 0.000 0.898 23 P HA 0.007 nan 4.420 nan 0.000 0.245 23 P C -0.200 177.067 177.300 -0.055 0.000 1.212 23 P CA 0.545 63.505 63.100 -0.233 0.000 0.774 23 P CB 0.097 31.537 31.700 -0.434 0.000 0.999 24 F N 0.237 120.322 119.950 0.225 0.000 2.403 24 F HA 0.227 4.754 4.527 0.001 0.000 0.320 24 F C 1.141 177.049 175.800 0.180 0.000 1.176 24 F CA -0.476 57.646 58.000 0.202 0.000 1.206 24 F CB 0.285 39.381 39.000 0.161 0.000 1.235 24 F HN -0.348 nan 8.300 nan 0.000 0.565 25 V N 0.172 120.290 119.914 0.340 0.000 2.656 25 V HA 0.244 4.364 4.120 0.001 0.000 0.307 25 V C -0.684 175.535 176.094 0.209 0.000 1.051 25 V CA -1.196 61.235 62.300 0.217 0.000 0.893 25 V CB 1.613 33.509 31.823 0.123 0.000 0.999 25 V HN 0.823 nan 8.190 nan 0.000 0.426 26 H N 2.592 121.814 119.070 0.253 0.000 2.897 26 H HA 0.583 5.139 4.556 0.001 0.000 0.347 26 H C 0.295 175.810 175.328 0.312 0.000 1.068 26 H CA 0.407 56.595 56.048 0.234 0.000 1.426 26 H CB 0.424 30.317 29.762 0.219 0.000 1.410 26 H HN 0.931 nan 8.280 nan 0.000 0.597 27 A N 3.945 126.962 122.820 0.329 0.000 2.507 27 A HA 0.357 4.677 4.320 0.001 0.000 0.235 27 A C -0.012 177.783 177.584 0.350 0.000 1.070 27 A CA 0.490 52.646 52.037 0.198 0.000 0.768 27 A CB -0.239 18.820 19.000 0.098 0.000 1.011 27 A HN 1.114 nan 8.150 nan 0.000 0.502 28 H N -0.838 118.313 119.070 0.134 0.000 2.935 28 H HA 0.363 4.920 4.556 0.001 0.000 0.297 28 H C -2.052 173.348 175.328 0.121 0.000 1.423 28 H CA -1.033 55.113 56.048 0.162 0.000 1.161 28 H CB 0.346 30.208 29.762 0.166 0.000 1.841 28 H HN 0.523 nan 8.280 nan 0.000 0.506 29 D N 1.260 121.797 120.400 0.228 0.000 2.198 29 D HA 0.139 4.779 4.640 0.001 0.000 0.245 29 D C 0.942 177.404 176.300 0.270 0.000 1.079 29 D CA -0.357 53.712 54.000 0.115 0.000 0.854 29 D CB 2.643 43.478 40.800 0.059 0.000 1.148 29 D HN 0.494 nan 8.370 nan 0.000 0.456 30 Q N 0.409 120.264 119.800 0.092 0.000 2.016 30 Q HA -0.010 4.330 4.340 0.001 0.000 0.200 30 Q C 0.394 176.513 176.000 0.199 0.000 0.978 30 Q CA 0.789 56.659 55.803 0.112 0.000 0.833 30 Q CB 0.265 28.887 28.738 -0.193 0.000 0.895 30 Q HN 0.276 nan 8.270 nan 0.000 0.427 31 V N 1.832 121.774 119.914 0.046 0.000 2.385 31 V HA 0.278 4.398 4.120 0.001 0.000 0.269 31 V C -0.043 175.997 176.094 -0.091 0.000 1.043 31 V CA -0.657 61.641 62.300 -0.003 0.000 0.906 31 V CB 0.688 32.484 31.823 -0.044 0.000 0.995 31 V HN 0.261 nan 8.190 nan 0.000 0.467 32 A N 5.199 127.862 122.820 -0.262 0.000 2.540 32 A HA 0.182 4.503 4.320 0.001 0.000 0.239 32 A C 1.075 178.535 177.584 -0.206 0.000 1.061 32 A CA 0.210 51.971 52.037 -0.460 0.000 0.758 32 A CB 0.057 18.722 19.000 -0.558 0.000 0.991 32 A HN 0.919 nan 8.150 nan 0.000 0.502 33 K N 0.317 120.619 120.400 -0.163 0.000 2.358 33 K HA 0.098 4.419 4.320 0.001 0.000 0.197 33 K C 0.405 176.958 176.600 -0.078 0.000 1.025 33 K CA 0.997 57.227 56.287 -0.094 0.000 1.104 33 K CB 0.263 32.723 32.500 -0.066 0.000 0.855 33 K HN 0.946 nan 8.250 nan 0.000 0.531 34 T N -3.507 110.992 114.554 -0.092 0.000 2.696 34 T HA 0.517 4.867 4.350 0.001 0.000 0.291 34 T C 0.464 175.128 174.700 -0.061 0.000 1.095 34 T CA -0.883 61.179 62.100 -0.063 0.000 1.026 34 T CB 1.408 70.247 68.868 -0.048 0.000 1.390 34 T HN 0.020 nan 8.240 nan 0.000 0.513 35 G N 0.293 109.071 108.800 -0.036 0.000 2.588 35 G HA2 0.586 4.547 3.960 0.001 0.000 0.278 35 G HA3 0.586 4.547 3.960 0.001 0.000 0.278 35 G C -2.553 172.342 174.900 -0.008 0.000 1.307 35 G CA -1.448 43.640 45.100 -0.020 0.000 1.016 35 G HN 0.704 nan 8.290 nan 0.000 0.503 36 P HA 0.089 nan 4.420 nan 0.000 0.267 36 P C -0.197 177.137 177.300 0.056 0.000 1.195 36 P CA 0.468 63.599 63.100 0.052 0.000 0.773 36 P CB 0.415 32.169 31.700 0.091 0.000 0.837 37 R N 0.711 121.256 120.500 0.076 0.000 2.799 37 R HA 0.523 4.864 4.340 0.001 0.000 0.270 37 R C -1.454 174.894 176.300 0.080 0.000 1.010 37 R CA -1.026 55.104 56.100 0.049 0.000 0.916 37 R CB 1.374 31.684 30.300 0.017 0.000 1.228 37 R HN 0.126 nan 8.270 nan 0.000 0.469 38 V N 2.332 122.258 119.914 0.019 0.000 2.318 38 V HA 0.238 4.359 4.120 0.001 0.000 0.271 38 V C -0.045 176.022 176.094 -0.045 0.000 1.030 38 V CA -0.671 61.632 62.300 0.005 0.000 0.844 38 V CB 1.432 33.215 31.823 -0.067 0.000 1.015 38 V HN 0.361 nan 8.190 nan 0.000 0.460 39 V N 5.401 125.287 119.914 -0.046 0.000 2.406 39 V HA 0.308 4.428 4.120 0.001 0.000 0.272 39 V C 0.354 176.312 176.094 -0.226 0.000 1.043 39 V CA -0.633 61.573 62.300 -0.157 0.000 0.915 39 V CB 1.028 32.789 31.823 -0.103 0.000 0.988 39 V HN 0.850 nan 8.190 nan 0.000 0.466 40 E N 4.515 124.514 120.200 -0.336 0.000 2.200 40 E HA 0.572 4.923 4.350 0.001 0.000 0.283 40 E C -1.317 175.011 176.600 -0.453 0.000 1.015 40 E CA -0.198 56.047 56.400 -0.258 0.000 0.819 40 E CB 1.394 30.995 29.700 -0.166 0.000 1.081 40 E HN 0.525 nan 8.360 nan 0.000 0.397 41 F N 0.452 120.357 119.950 -0.076 0.000 2.593 41 F HA 0.461 4.988 4.527 0.001 0.000 0.320 41 F C 0.139 175.919 175.800 -0.032 0.000 1.060 41 F CA -0.622 57.341 58.000 -0.061 0.000 0.940 41 F CB 2.538 41.501 39.000 -0.062 0.000 1.268 41 F HN 0.156 nan 8.300 nan 0.000 0.475 42 T N 3.081 117.750 114.554 0.192 0.000 2.971 42 T HA 0.615 4.965 4.350 0.001 0.000 0.304 42 T C -0.810 173.965 174.700 0.126 0.000 1.038 42 T CA -0.643 61.530 62.100 0.122 0.000 1.007 42 T CB 1.305 70.217 68.868 0.072 0.000 1.055 42 T HN 0.400 nan 8.240 nan 0.000 0.451 43 M N 2.093 121.761 119.600 0.115 0.000 2.446 43 M HA 0.458 4.939 4.480 0.001 0.000 0.294 43 M C -0.799 175.584 176.300 0.138 0.000 1.158 43 M CA -0.745 54.634 55.300 0.132 0.000 0.899 43 M CB 2.771 35.447 32.600 0.126 0.000 1.687 43 M HN 0.446 nan 8.290 nan 0.000 0.455 44 T N 3.280 117.913 114.554 0.131 0.000 2.770 44 T HA 0.562 4.913 4.350 0.001 0.000 0.283 44 T C 0.010 174.759 174.700 0.082 0.000 0.988 44 T CA -0.519 61.641 62.100 0.099 0.000 0.957 44 T CB 0.722 69.633 68.868 0.072 0.000 0.930 44 T HN 0.440 nan 8.240 nan 0.000 0.443 45 I N 3.036 123.630 120.570 0.040 0.000 2.648 45 I HA 0.187 4.357 4.170 0.001 0.000 0.284 45 I C 0.772 176.830 176.117 -0.099 0.000 1.153 45 I CA 0.238 61.475 61.300 -0.105 0.000 1.426 45 I CB 0.466 38.342 38.000 -0.206 0.000 1.381 45 I HN 0.610 nan 8.210 nan 0.000 0.571 46 E N 6.379 126.491 120.200 -0.147 0.000 2.302 46 E HA 0.273 4.623 4.350 0.001 0.000 0.263 46 E C -1.245 175.287 176.600 -0.115 0.000 0.897 46 E CA -0.620 55.727 56.400 -0.087 0.000 0.809 46 E CB 1.143 30.823 29.700 -0.032 0.000 1.270 46 E HN 0.537 nan 8.360 nan 0.000 0.410 47 E N 4.402 124.554 120.200 -0.080 0.000 2.229 47 E HA 0.261 4.611 4.350 0.001 0.000 0.283 47 E C -0.615 175.973 176.600 -0.020 0.000 1.030 47 E CA -0.150 56.211 56.400 -0.065 0.000 0.836 47 E CB 1.128 30.814 29.700 -0.023 0.000 1.068 47 E HN 0.397 nan 8.360 nan 0.000 0.401 48 K N 1.601 121.990 120.400 -0.018 0.000 2.575 48 K HA 0.406 4.727 4.320 0.001 0.000 0.279 48 K C -1.027 175.559 176.600 -0.024 0.000 0.969 48 K CA -1.082 55.203 56.287 -0.003 0.000 0.868 48 K CB 1.444 33.931 32.500 -0.020 0.000 1.457 48 K HN 0.071 nan 8.250 nan 0.000 0.426 49 K N 0.820 121.194 120.400 -0.043 0.000 2.295 49 K HA 0.367 4.688 4.320 0.001 0.000 0.270 49 K C -0.879 175.637 176.600 -0.139 0.000 1.011 49 K CA -0.570 55.631 56.287 -0.144 0.000 0.953 49 K CB 0.449 32.855 32.500 -0.155 0.000 0.956 49 K HN 0.418 nan 8.250 nan 0.000 0.477 50 L N 1.930 123.037 121.223 -0.194 0.000 2.493 50 L HA 0.245 4.586 4.340 0.001 0.000 0.265 50 L C -1.396 175.339 176.870 -0.226 0.000 0.954 50 L CA -0.644 54.087 54.840 -0.181 0.000 0.844 50 L CB 2.232 44.185 42.059 -0.177 0.000 1.302 50 L HN 0.305 nan 8.230 nan 0.000 0.405 51 V N 5.712 125.521 119.914 -0.176 0.000 2.432 51 V HA 0.231 4.352 4.120 0.001 0.000 0.271 51 V C 1.161 177.141 176.094 -0.190 0.000 1.046 51 V CA 0.099 62.293 62.300 -0.177 0.000 0.945 51 V CB 1.121 32.874 31.823 -0.118 0.000 0.992 51 V HN 0.773 nan 8.190 nan 0.000 0.471 52 I N 0.641 121.057 120.570 -0.258 0.000 4.035 52 I HA 0.378 4.549 4.170 0.001 0.000 0.321 52 I C 0.300 176.348 176.117 -0.115 0.000 1.289 52 I CA -0.038 61.118 61.300 -0.240 0.000 1.236 52 I CB 0.532 38.239 38.000 -0.489 0.000 1.076 52 I HN 0.652 nan 8.210 nan 0.000 0.418 53 D N -0.089 120.264 120.400 -0.079 0.000 2.614 53 D HA 0.321 4.962 4.640 0.001 0.000 0.264 53 D C 0.528 176.826 176.300 -0.004 0.000 1.092 53 D CA -0.925 53.085 54.000 0.017 0.000 1.071 53 D CB 0.816 41.699 40.800 0.139 0.000 1.443 53 D HN -0.156 nan 8.370 nan 0.000 0.528 54 R N -0.740 119.765 120.500 0.009 0.000 2.316 54 R HA 0.015 4.356 4.340 0.001 0.000 0.202 54 R C 0.240 176.545 176.300 0.009 0.000 1.029 54 R CA 0.745 56.845 56.100 0.000 0.000 1.018 54 R CB -0.017 30.283 30.300 0.001 0.000 0.888 54 R HN 0.462 nan 8.270 nan 0.000 0.471 55 E N -0.618 119.598 120.200 0.027 0.000 2.479 55 E HA 0.100 4.451 4.350 0.001 0.000 0.193 55 E C 0.964 177.577 176.600 0.022 0.000 1.049 55 E CA 0.483 56.904 56.400 0.035 0.000 0.870 55 E CB 0.705 30.448 29.700 0.072 0.000 0.944 55 E HN 0.425 nan 8.360 nan 0.000 0.492 56 G N 0.399 109.197 108.800 -0.004 0.000 2.176 56 G HA2 -0.283 3.678 3.960 0.001 0.000 0.253 56 G HA3 -0.283 3.678 3.960 0.001 0.000 0.253 56 G C 0.434 175.303 174.900 -0.053 0.000 0.979 56 G CA 0.255 45.338 45.100 -0.029 0.000 0.641 56 G HN 0.257 nan 8.290 nan 0.000 0.530 57 T N 1.791 116.314 114.554 -0.053 0.000 2.831 57 T HA 0.423 4.774 4.350 0.001 0.000 0.291 57 T C 0.440 175.003 174.700 -0.227 0.000 0.981 57 T CA 1.132 63.156 62.100 -0.128 0.000 1.174 57 T CB 0.646 69.385 68.868 -0.215 0.000 0.929 57 T HN 0.812 nan 8.240 nan 0.000 0.532 58 E N 3.481 123.551 120.200 -0.216 0.000 2.256 58 E HA 0.730 5.080 4.350 0.001 0.000 0.267 58 E C -0.390 176.027 176.600 -0.306 0.000 0.892 58 E CA -1.151 55.092 56.400 -0.262 0.000 0.775 58 E CB 1.706 31.283 29.700 -0.204 0.000 1.207 58 E HN 0.678 nan 8.360 nan 0.000 0.420 59 I N -2.002 118.348 120.570 -0.366 0.000 3.108 59 I HA 0.454 4.624 4.170 0.001 0.000 0.312 59 I C -0.645 175.264 176.117 -0.347 0.000 1.095 59 I CA -1.311 59.782 61.300 -0.345 0.000 1.000 59 I CB 2.314 40.054 38.000 -0.433 0.000 1.229 59 I HN 0.524 nan 8.210 nan 0.000 0.454 60 H N 2.813 121.824 119.070 -0.099 0.000 2.908 60 H HA 0.524 5.080 4.556 0.001 0.000 0.269 60 H C -0.051 175.188 175.328 -0.148 0.000 1.303 60 H CA -0.250 55.747 56.048 -0.085 0.000 1.341 60 H CB 0.897 30.645 29.762 -0.023 0.000 1.519 60 H HN 0.753 nan 8.280 nan 0.000 0.505 61 A N 3.929 126.699 122.820 -0.084 0.000 2.340 61 A HA 0.468 4.789 4.320 0.001 0.000 0.268 61 A C 0.355 177.859 177.584 -0.132 0.000 1.100 61 A CA -0.407 51.565 52.037 -0.107 0.000 0.803 61 A CB 0.492 19.436 19.000 -0.094 0.000 1.043 61 A HN 0.686 nan 8.150 nan 0.000 0.488 62 M N 2.568 122.057 119.600 -0.185 0.000 2.078 62 M HA 0.342 4.823 4.480 0.001 0.000 0.320 62 M C -0.058 176.076 176.300 -0.277 0.000 0.969 62 M CA -0.236 54.894 55.300 -0.284 0.000 0.929 62 M CB 1.817 34.178 32.600 -0.398 0.000 1.504 62 M HN 0.887 nan 8.290 nan 0.000 0.419 63 T N -0.599 113.786 114.554 -0.283 0.000 2.930 63 T HA 0.725 5.076 4.350 0.001 0.000 0.290 63 T C -0.874 173.653 174.700 -0.288 0.000 1.052 63 T CA -0.646 61.327 62.100 -0.212 0.000 1.017 63 T CB 1.470 70.304 68.868 -0.058 0.000 1.137 63 T HN 0.276 nan 8.240 nan 0.000 0.511 64 F N 1.964 121.921 119.950 0.012 0.000 2.388 64 F HA 0.489 5.017 4.527 0.001 0.000 0.358 64 F C 0.956 176.795 175.800 0.064 0.000 1.122 64 F CA -0.702 57.324 58.000 0.043 0.000 1.056 64 F CB 0.690 39.774 39.000 0.140 0.000 1.155 64 F HN 0.770 nan 8.300 nan 0.000 0.461 65 N N 2.296 121.126 118.700 0.217 0.000 2.782 65 N HA -0.196 4.544 4.740 0.001 0.000 0.251 65 N C 1.055 176.633 175.510 0.113 0.000 1.101 65 N CA 1.320 54.465 53.050 0.159 0.000 0.764 65 N CB -1.118 37.482 38.487 0.188 0.000 1.122 65 N HN 1.083 nan 8.380 nan 0.000 0.561 66 G N -2.329 106.515 108.800 0.073 0.000 2.184 66 G HA2 -0.282 3.678 3.960 0.001 0.000 0.264 66 G HA3 -0.282 3.678 3.960 0.001 0.000 0.264 66 G C 0.071 175.000 174.900 0.048 0.000 0.975 66 G CA 1.257 46.383 45.100 0.044 0.000 0.642 66 G HN 1.523 nan 8.290 nan 0.000 0.536 67 S N -1.602 114.145 115.700 0.079 0.000 2.634 67 S HA 0.832 5.303 4.470 0.001 0.000 0.296 67 S C -0.762 173.881 174.600 0.072 0.000 1.104 67 S CA -0.439 57.803 58.200 0.070 0.000 0.920 67 S CB 3.162 66.417 63.200 0.092 0.000 1.111 67 S HN 1.057 nan 8.310 nan 0.000 0.493 68 V N 3.116 123.056 119.914 0.044 0.000 2.447 68 V HA 0.523 4.643 4.120 0.001 0.000 0.292 68 V C -2.169 173.910 176.094 -0.024 0.000 1.021 68 V CA -1.635 60.686 62.300 0.035 0.000 0.850 68 V CB 1.529 33.395 31.823 0.071 0.000 1.005 68 V HN 0.875 nan 8.190 nan 0.000 0.426 69 P HA 0.267 nan 4.420 nan 0.000 0.289 69 P C 0.308 177.676 177.300 0.114 0.000 1.299 69 P CA -0.033 63.065 63.100 -0.004 0.000 0.766 69 P CB 1.044 32.688 31.700 -0.093 0.000 1.226 70 G N -0.051 108.867 108.800 0.196 0.000 2.634 70 G HA2 0.339 4.299 3.960 0.001 0.000 0.255 70 G HA3 0.339 4.299 3.960 0.001 0.000 0.255 70 G C -2.269 172.826 174.900 0.325 0.000 1.205 70 G CA -1.122 44.169 45.100 0.318 0.000 0.884 70 G HN 0.425 nan 8.290 nan 0.000 0.549 71 P HA 0.103 nan 4.420 nan 0.000 0.272 71 P C -0.449 177.018 177.300 0.278 0.000 1.223 71 P CA -0.485 62.807 63.100 0.320 0.000 0.784 71 P CB 1.222 33.090 31.700 0.281 0.000 0.923 72 L N 3.175 124.513 121.223 0.191 0.000 2.319 72 L HA 0.284 4.625 4.340 0.001 0.000 0.280 72 L C 0.114 177.043 176.870 0.099 0.000 1.099 72 L CA 0.101 54.902 54.840 -0.064 0.000 0.828 72 L CB -0.116 41.787 42.059 -0.261 0.000 1.150 72 L HN 0.303 nan 8.230 nan 0.000 0.442 73 M N 5.118 124.745 119.600 0.045 0.000 2.264 73 M HA 0.519 5.000 4.480 0.001 0.000 0.352 73 M C -0.950 175.392 176.300 0.070 0.000 1.173 73 M CA -0.615 54.688 55.300 0.005 0.000 1.075 73 M CB 1.788 34.072 32.600 -0.527 0.000 1.621 73 M HN 0.312 nan 8.290 nan 0.000 0.457 74 V N 3.937 124.080 119.914 0.382 0.000 2.531 74 V HA 0.746 4.867 4.120 0.001 0.000 0.301 74 V C -0.333 175.893 176.094 0.220 0.000 1.034 74 V CA -0.689 61.653 62.300 0.070 0.000 0.865 74 V CB 1.713 33.256 31.823 -0.467 0.000 0.995 74 V HN 0.789 nan 8.190 nan 0.000 0.424 75 V N 1.883 121.825 119.914 0.047 0.000 3.103 75 V HA 0.746 4.866 4.120 0.001 0.000 0.311 75 V C -1.200 174.813 176.094 -0.134 0.000 1.322 75 V CA -0.900 61.445 62.300 0.075 0.000 1.063 75 V CB 2.340 34.228 31.823 0.108 0.000 1.090 75 V HN 0.821 nan 8.190 nan 0.000 0.462 76 H N -0.243 118.861 119.070 0.057 0.000 2.621 76 H HA 0.575 5.132 4.556 0.001 0.000 0.360 76 H C -0.288 175.051 175.328 0.018 0.000 1.163 76 H CA -0.084 55.992 56.048 0.046 0.000 1.194 76 H CB 1.568 31.353 29.762 0.039 0.000 1.649 76 H HN 0.974 nan 8.280 nan 0.000 0.532 77 E N 1.379 121.659 120.200 0.133 0.000 2.608 77 E HA -0.209 4.142 4.350 0.001 0.000 0.259 77 E C -0.309 176.304 176.600 0.022 0.000 0.951 77 E CA 0.822 57.262 56.400 0.067 0.000 0.945 77 E CB -0.052 29.697 29.700 0.083 0.000 0.916 77 E HN 0.865 nan 8.360 nan 0.000 0.477 78 N N 1.826 120.489 118.700 -0.061 0.000 2.965 78 N HA -0.175 4.565 4.740 0.001 0.000 0.232 78 N C -0.940 174.455 175.510 -0.193 0.000 0.913 78 N CA 0.804 53.770 53.050 -0.140 0.000 0.981 78 N CB -0.514 37.936 38.487 -0.061 0.000 1.077 78 N HN 0.553 nan 8.380 nan 0.000 0.589 79 D N -0.533 119.796 120.400 -0.118 0.000 2.398 79 D HA 0.221 4.862 4.640 0.001 0.000 0.247 79 D C -0.153 176.003 176.300 -0.241 0.000 1.227 79 D CA 0.460 54.428 54.000 -0.053 0.000 0.980 79 D CB 0.375 41.191 40.800 0.027 0.000 1.106 79 D HN 0.040 nan 8.370 nan 0.000 0.493 80 Y N -0.516 119.703 120.300 -0.134 0.000 2.352 80 Y HA 0.342 4.892 4.550 0.001 0.000 0.339 80 Y C 0.095 175.807 175.900 -0.313 0.000 0.992 80 Y CA -0.824 57.137 58.100 -0.232 0.000 1.100 80 Y CB 1.614 39.975 38.460 -0.165 0.000 1.192 80 Y HN -0.094 nan 8.280 nan 0.000 0.458 81 V N 3.437 123.043 119.914 -0.514 0.000 2.383 81 V HA 0.267 4.387 4.120 0.001 0.000 0.275 81 V C -0.330 175.509 176.094 -0.424 0.000 1.036 81 V CA -0.800 61.167 62.300 -0.556 0.000 0.889 81 V CB 1.270 32.372 31.823 -1.201 0.000 0.985 81 V HN 0.741 nan 8.190 nan 0.000 0.459 82 E N 4.547 124.673 120.200 -0.123 0.000 2.141 82 E HA 0.507 4.857 4.350 0.001 0.000 0.259 82 E C -1.422 175.199 176.600 0.035 0.000 0.883 82 E CA -0.722 55.640 56.400 -0.063 0.000 0.744 82 E CB 1.550 31.223 29.700 -0.045 0.000 1.150 82 E HN 0.595 nan 8.360 nan 0.000 0.420 83 L N 4.515 125.755 121.223 0.028 0.000 2.296 83 L HA 0.459 4.799 4.340 0.001 0.000 0.286 83 L C -0.808 176.113 176.870 0.085 0.000 1.023 83 L CA -0.447 54.450 54.840 0.094 0.000 0.812 83 L CB 1.337 43.454 42.059 0.097 0.000 1.223 83 L HN 0.475 nan 8.230 nan 0.000 0.421 84 R N 5.103 125.655 120.500 0.087 0.000 2.204 84 R HA 0.433 4.773 4.340 0.001 0.000 0.341 84 R C -1.526 174.827 176.300 0.088 0.000 1.035 84 R CA -0.732 55.412 56.100 0.073 0.000 0.887 84 R CB 0.719 31.052 30.300 0.056 0.000 1.114 84 R HN 0.696 nan 8.270 nan 0.000 0.473 85 L N 6.896 128.176 121.223 0.095 0.000 2.272 85 L HA 0.462 4.803 4.340 0.001 0.000 0.289 85 L C -0.899 176.035 176.870 0.107 0.000 1.032 85 L CA -0.238 54.672 54.840 0.116 0.000 0.810 85 L CB 1.208 43.352 42.059 0.140 0.000 1.205 85 L HN 0.574 nan 8.230 nan 0.000 0.422 86 I N 4.663 125.296 120.570 0.105 0.000 2.441 86 I HA 0.378 4.548 4.170 0.001 0.000 0.295 86 I C -0.354 175.815 176.117 0.087 0.000 0.994 86 I CA -0.594 60.757 61.300 0.086 0.000 1.144 86 I CB 1.660 39.703 38.000 0.071 0.000 1.314 86 I HN 0.563 nan 8.210 nan 0.000 0.445 87 N N 7.792 126.542 118.700 0.084 0.000 2.746 87 N HA 0.406 5.147 4.740 0.001 0.000 0.250 87 N C -2.787 172.767 175.510 0.072 0.000 1.146 87 N CA -2.157 50.948 53.050 0.092 0.000 0.828 87 N CB 1.142 39.709 38.487 0.135 0.000 1.158 87 N HN 0.121 nan 8.380 nan 0.000 0.519 88 P HA 0.005 nan 4.420 nan 0.000 0.266 88 P C 0.126 177.453 177.300 0.044 0.000 1.193 88 P CA 0.091 63.218 63.100 0.045 0.000 0.770 88 P CB 0.610 32.333 31.700 0.037 0.000 0.836 89 D N -0.745 119.676 120.400 0.036 0.000 2.392 89 D HA -0.126 4.514 4.640 0.001 0.000 0.228 89 D C 0.991 177.309 176.300 0.029 0.000 1.003 89 D CA 0.939 54.958 54.000 0.031 0.000 0.917 89 D CB -1.000 39.816 40.800 0.025 0.000 0.890 89 D HN 0.339 nan 8.370 nan 0.000 0.532 90 T N -3.802 110.770 114.554 0.030 0.000 3.088 90 T HA 0.007 4.358 4.350 0.001 0.000 0.259 90 T C 0.865 175.583 174.700 0.030 0.000 1.122 90 T CA -0.307 61.809 62.100 0.027 0.000 1.095 90 T CB -0.181 68.702 68.868 0.024 0.000 0.930 90 T HN -0.023 nan 8.240 nan 0.000 0.508 91 N N 1.894 120.617 118.700 0.040 0.000 2.434 91 N HA 0.303 5.044 4.740 0.001 0.000 0.266 91 N C 1.272 176.807 175.510 0.042 0.000 1.223 91 N CA 0.430 53.511 53.050 0.052 0.000 0.972 91 N CB 1.523 40.068 38.487 0.096 0.000 1.207 91 N HN 0.446 nan 8.380 nan 0.000 0.525 92 T N -3.116 111.460 114.554 0.037 0.000 2.959 92 T HA 0.343 4.694 4.350 0.001 0.000 0.254 92 T C 0.742 175.435 174.700 -0.011 0.000 1.003 92 T CA 0.012 62.119 62.100 0.012 0.000 0.950 92 T CB 0.086 68.956 68.868 0.004 0.000 1.090 92 T HN 0.208 nan 8.240 nan 0.000 0.503 93 L N 1.207 122.403 121.223 -0.045 0.000 2.304 93 L HA 0.705 5.046 4.340 0.001 0.000 0.268 93 L C -0.460 176.202 176.870 -0.347 0.000 1.010 93 L CA -1.672 53.062 54.840 -0.177 0.000 0.813 93 L CB 1.499 43.411 42.059 -0.244 0.000 1.315 93 L HN 0.080 nan 8.230 nan 0.000 0.445 94 L N 0.601 121.644 121.223 -0.300 0.000 2.371 94 L HA 0.432 4.772 4.340 0.001 0.000 0.272 94 L C -0.562 176.046 176.870 -0.437 0.000 1.124 94 L CA 0.587 55.286 54.840 -0.236 0.000 0.816 94 L CB 0.296 42.289 42.059 -0.111 0.000 1.129 94 L HN 0.402 nan 8.230 nan 0.000 0.448 95 H N 2.762 121.862 119.070 0.050 0.000 2.960 95 H HA 0.614 5.170 4.556 0.001 0.000 0.338 95 H C -0.991 174.366 175.328 0.049 0.000 1.261 95 H CA -0.689 55.386 56.048 0.045 0.000 1.136 95 H CB 1.959 31.741 29.762 0.033 0.000 1.875 95 H HN 0.807 nan 8.280 nan 0.000 0.550 96 N N 0.231 119.066 118.700 0.225 0.000 3.378 96 N HA 0.352 5.093 4.740 0.001 0.000 0.294 96 N C -1.573 174.071 175.510 0.224 0.000 1.544 96 N CA -0.665 52.489 53.050 0.173 0.000 0.872 96 N CB 1.873 40.417 38.487 0.094 0.000 1.670 96 N HN 0.637 nan 8.380 nan 0.000 0.551 97 I N -0.622 120.025 120.570 0.128 0.000 2.692 97 I HA 0.398 4.568 4.170 0.001 0.000 0.293 97 I C -1.902 174.148 176.117 -0.113 0.000 1.200 97 I CA -0.487 60.823 61.300 0.018 0.000 1.036 97 I CB 2.008 39.921 38.000 -0.145 0.000 1.258 97 I HN 0.676 nan 8.210 nan 0.000 0.421 98 D N 6.694 126.926 120.400 -0.281 0.000 2.481 98 D HA 0.359 5.000 4.640 0.001 0.000 0.246 98 D C -1.651 174.419 176.300 -0.383 0.000 1.109 98 D CA -0.036 53.798 54.000 -0.277 0.000 0.845 98 D CB 0.905 41.505 40.800 -0.333 0.000 1.160 98 D HN 0.203 nan 8.370 nan 0.000 0.534 99 F N 2.696 122.494 119.950 -0.252 0.000 2.405 99 F HA 0.271 4.799 4.527 0.001 0.000 0.355 99 F C 1.754 177.449 175.800 -0.174 0.000 1.121 99 F CA -0.424 57.405 58.000 -0.285 0.000 1.112 99 F CB 1.256 39.882 39.000 -0.623 0.000 1.126 99 F HN 0.558 nan 8.300 nan 0.000 0.481 100 H N 1.908 120.983 119.070 0.009 0.000 2.546 100 H HA -0.032 4.524 4.556 0.001 0.000 0.277 100 H C 1.768 177.047 175.328 -0.081 0.000 1.004 100 H CA 0.543 56.627 56.048 0.060 0.000 1.231 100 H CB 0.522 30.424 29.762 0.235 0.000 1.382 100 H HN 0.742 nan 8.280 nan 0.000 0.580 101 A N 0.912 123.562 122.820 -0.282 0.000 2.123 101 A HA 0.323 4.644 4.320 0.001 0.000 0.214 101 A C 1.346 178.533 177.584 -0.661 0.000 1.152 101 A CA 0.402 51.822 52.037 -1.028 0.000 0.728 101 A CB 0.068 18.475 19.000 -0.988 0.000 0.814 101 A HN 0.295 nan 8.150 nan 0.000 0.464 102 A N -0.668 121.729 122.820 -0.704 0.000 2.264 102 A HA 0.610 4.931 4.320 0.001 0.000 0.304 102 A C -0.028 177.362 177.584 -0.323 0.000 1.100 102 A CA -0.139 51.438 52.037 -0.767 0.000 0.839 102 A CB 0.373 18.579 19.000 -1.323 0.000 1.121 102 A HN 0.148 nan 8.150 nan 0.000 0.496 103 T N 0.689 115.125 114.554 -0.197 0.000 2.791 103 T HA 0.669 5.020 4.350 0.001 0.000 0.288 103 T C 0.065 174.730 174.700 -0.060 0.000 0.999 103 T CA 0.572 62.615 62.100 -0.095 0.000 0.952 103 T CB 0.833 69.670 68.868 -0.052 0.000 0.938 103 T HN 2.145 nan 8.240 nan 0.000 0.444 104 G N 1.975 110.746 108.800 -0.048 0.000 2.539 104 G HA2 0.423 4.384 3.960 0.001 0.000 0.686 104 G HA3 0.423 4.384 3.960 0.001 0.000 0.686 104 G C 0.125 175.013 174.900 -0.020 0.000 1.258 104 G CA -0.340 44.746 45.100 -0.023 0.000 0.846 104 G HN 1.709 nan 8.290 nan 0.000 0.647 105 A N -0.204 122.614 122.820 -0.004 0.000 2.511 105 A HA 0.097 4.418 4.320 0.001 0.000 0.297 105 A C 1.494 179.078 177.584 0.001 0.000 1.476 105 A CA 1.703 53.742 52.037 0.004 0.000 0.757 105 A CB -1.812 17.196 19.000 0.013 0.000 1.072 105 A HN 2.530 nan 8.150 nan 0.000 0.413 106 L N -3.431 117.792 121.223 -0.001 0.000 3.717 106 L HA -0.287 4.054 4.340 0.001 0.000 0.414 106 L C 1.614 178.479 176.870 -0.009 0.000 1.228 106 L CA 0.775 55.617 54.840 0.003 0.000 0.918 106 L CB -2.001 40.067 42.059 0.015 0.000 1.865 106 L HN 2.355 nan 8.230 nan 0.000 0.922 107 G N -1.600 107.182 108.800 -0.031 0.000 2.168 107 G HA2 -0.004 3.957 3.960 0.001 0.000 0.263 107 G HA3 -0.004 3.957 3.960 0.001 0.000 0.263 107 G C 1.120 175.991 174.900 -0.050 0.000 0.977 107 G CA 0.746 45.809 45.100 -0.062 0.000 0.659 107 G HN 1.850 nan 8.290 nan 0.000 0.533 108 G N -1.894 106.897 108.800 -0.015 0.000 2.231 108 G HA2 0.135 4.096 3.960 0.001 0.000 0.206 108 G HA3 0.135 4.096 3.960 0.001 0.000 0.206 108 G C 1.942 176.868 174.900 0.043 0.000 0.996 108 G CA 1.046 46.167 45.100 0.034 0.000 0.645 108 G HN 1.826 nan 8.290 nan 0.000 0.498 109 G N 1.070 109.880 108.800 0.017 0.000 2.440 109 G HA2 0.182 4.143 3.960 0.001 0.000 0.218 109 G HA3 0.182 4.143 3.960 0.001 0.000 0.218 109 G C 1.808 176.727 174.900 0.031 0.000 1.154 109 G CA 2.325 47.438 45.100 0.022 0.000 0.767 109 G HN 1.625 nan 8.290 nan 0.000 0.552 110 A N -0.466 122.370 122.820 0.026 0.000 2.235 110 A HA 0.482 4.802 4.320 0.001 0.000 0.208 110 A C 1.901 179.504 177.584 0.030 0.000 1.172 110 A CA 0.397 52.449 52.037 0.025 0.000 0.786 110 A CB -0.097 18.915 19.000 0.020 0.000 0.804 110 A HN 0.370 nan 8.150 nan 0.000 0.479 111 L N -1.288 119.959 121.223 0.040 0.000 2.920 111 L HA 0.100 4.441 4.340 0.001 0.000 0.257 111 L C 1.326 178.230 176.870 0.058 0.000 1.150 111 L CA 0.924 55.791 54.840 0.046 0.000 0.959 111 L CB 0.628 42.716 42.059 0.049 0.000 1.321 111 L HN 0.419 nan 8.230 nan 0.000 0.555 112 T N -4.203 110.390 114.554 0.066 0.000 3.296 112 T HA 0.229 4.580 4.350 0.001 0.000 0.285 112 T C 0.371 175.120 174.700 0.083 0.000 1.014 112 T CA -0.455 61.694 62.100 0.082 0.000 0.920 112 T CB 0.046 68.978 68.868 0.107 0.000 1.143 112 T HN 0.074 nan 8.240 nan 0.000 0.522 113 Q N 2.002 121.839 119.800 0.061 0.000 2.271 113 Q HA 0.450 4.791 4.340 0.001 0.000 0.273 113 Q C -0.300 175.735 176.000 0.058 0.000 1.051 113 Q CA -0.425 55.410 55.803 0.054 0.000 0.901 113 Q CB 1.288 30.044 28.738 0.030 0.000 1.174 113 Q HN 0.539 nan 8.270 nan 0.000 0.385 114 V N 0.223 120.180 119.914 0.073 0.000 2.623 114 V HA 0.443 4.563 4.120 0.001 0.000 0.304 114 V C -0.698 175.434 176.094 0.062 0.000 1.054 114 V CA -1.092 61.251 62.300 0.072 0.000 0.882 114 V CB 1.609 33.489 31.823 0.095 0.000 1.002 114 V HN 0.684 nan 8.190 nan 0.000 0.424 115 N N 3.801 122.524 118.700 0.039 0.000 2.434 115 N HA 0.535 5.276 4.740 0.001 0.000 0.266 115 N C -2.784 172.751 175.510 0.043 0.000 1.223 115 N CA -1.611 51.453 53.050 0.023 0.000 0.972 115 N CB 1.039 39.532 38.487 0.011 0.000 1.207 115 N HN 0.491 nan 8.380 nan 0.000 0.525 116 P HA 0.023 nan 4.420 nan 0.000 0.262 116 P C 0.429 177.752 177.300 0.039 0.000 1.182 116 P CA 0.979 64.108 63.100 0.048 0.000 0.761 116 P CB 0.449 32.171 31.700 0.036 0.000 0.795 117 G N 1.663 110.489 108.800 0.043 0.000 2.176 117 G HA2 -0.187 3.773 3.960 0.001 0.000 0.232 117 G HA3 -0.187 3.773 3.960 0.001 0.000 0.232 117 G C -0.068 174.854 174.900 0.037 0.000 0.986 117 G CA -0.294 44.827 45.100 0.035 0.000 0.643 117 G HN 0.545 nan 8.290 nan 0.000 0.522 118 E N 0.234 120.461 120.200 0.045 0.000 2.281 118 E HA 0.635 4.986 4.350 0.001 0.000 0.262 118 E C -0.051 176.582 176.600 0.056 0.000 0.933 118 E CA -0.594 55.833 56.400 0.045 0.000 0.809 118 E CB 1.583 31.308 29.700 0.043 0.000 1.242 118 E HN 0.592 nan 8.360 nan 0.000 0.418 119 E N -0.090 120.142 120.200 0.053 0.000 2.446 119 E HA 0.652 5.002 4.350 0.001 0.000 0.276 119 E C -1.254 175.382 176.600 0.059 0.000 0.969 119 E CA -0.818 55.619 56.400 0.061 0.000 0.800 119 E CB 2.493 32.225 29.700 0.054 0.000 1.341 119 E HN 0.334 nan 8.360 nan 0.000 0.460 120 T N -0.068 114.526 114.554 0.066 0.000 2.942 120 T HA 0.409 4.759 4.350 0.001 0.000 0.327 120 T C -1.583 173.156 174.700 0.066 0.000 1.360 120 T CA -0.434 61.703 62.100 0.063 0.000 1.055 120 T CB 2.013 70.924 68.868 0.070 0.000 1.261 120 T HN 0.464 nan 8.240 nan 0.000 0.485 121 T N 3.934 118.521 114.554 0.055 0.000 2.809 121 T HA 0.645 4.996 4.350 0.001 0.000 0.284 121 T C -1.056 173.678 174.700 0.056 0.000 0.992 121 T CA -0.473 61.658 62.100 0.052 0.000 0.957 121 T CB 0.983 69.871 68.868 0.033 0.000 0.942 121 T HN 0.550 nan 8.240 nan 0.000 0.439 122 L N 3.545 124.811 121.223 0.071 0.000 2.346 122 L HA 0.769 5.110 4.340 0.001 0.000 0.276 122 L C -0.381 176.523 176.870 0.056 0.000 1.006 122 L CA -0.607 54.285 54.840 0.086 0.000 0.817 122 L CB 1.452 43.596 42.059 0.141 0.000 1.272 122 L HN 0.567 nan 8.230 nan 0.000 0.421 123 R N 4.408 124.944 120.500 0.059 0.000 2.561 123 R HA 0.698 5.038 4.340 0.001 0.000 0.297 123 R C -1.894 174.465 176.300 0.097 0.000 0.969 123 R CA -0.553 55.549 56.100 0.003 0.000 0.879 123 R CB 1.293 31.593 30.300 -0.000 0.000 1.178 123 R HN 0.663 nan 8.270 nan 0.000 0.445 124 F N 0.654 120.565 119.950 -0.065 0.000 2.631 124 F HA 0.498 5.026 4.527 0.001 0.000 0.308 124 F C -1.387 174.333 175.800 -0.132 0.000 1.097 124 F CA -1.239 56.707 58.000 -0.090 0.000 0.952 124 F CB 1.345 40.234 39.000 -0.186 0.000 1.307 124 F HN 0.300 nan 8.300 nan 0.000 0.450 125 K N 2.149 122.542 120.400 -0.012 0.000 2.258 125 K HA 0.692 5.013 4.320 0.001 0.000 0.284 125 K C -0.345 176.178 176.600 -0.130 0.000 1.051 125 K CA -0.533 55.527 56.287 -0.379 0.000 0.923 125 K CB 1.290 33.507 32.500 -0.473 0.000 1.046 125 K HN 0.946 nan 8.250 nan 0.000 0.474 126 A N 3.906 126.580 122.820 -0.244 0.000 2.990 126 A HA 0.065 4.386 4.320 0.001 0.000 0.282 126 A C 1.052 178.577 177.584 -0.098 0.000 1.688 126 A CA -0.286 51.694 52.037 -0.095 0.000 1.391 126 A CB -0.707 18.221 19.000 -0.121 0.000 1.112 126 A HN 0.928 nan 8.150 nan 0.000 0.588 127 T N -1.333 113.172 114.554 -0.080 0.000 3.035 127 T HA 0.056 4.407 4.350 0.001 0.000 0.268 127 T C 0.635 175.335 174.700 0.001 0.000 1.109 127 T CA 0.921 62.990 62.100 -0.052 0.000 1.119 127 T CB -0.212 68.629 68.868 -0.044 0.000 0.900 127 T HN 0.514 nan 8.240 nan 0.000 0.503 128 K N 2.684 123.095 120.400 0.017 0.000 2.376 128 K HA 0.434 4.754 4.320 0.001 0.000 0.257 128 K C -2.982 173.768 176.600 0.250 0.000 0.939 128 K CA -2.492 53.875 56.287 0.133 0.000 0.809 128 K CB 2.178 34.799 32.500 0.201 0.000 1.121 128 K HN 0.105 nan 8.250 nan 0.000 0.425 129 P HA 0.254 nan 4.420 nan 0.000 0.279 129 P C -0.104 177.246 177.300 0.083 0.000 1.239 129 P CA 0.107 63.354 63.100 0.245 0.000 0.789 129 P CB 1.417 33.261 31.700 0.239 0.000 0.933 130 G N 0.755 109.502 108.800 -0.088 0.000 2.369 130 G HA2 0.259 4.219 3.960 0.001 0.000 0.307 130 G HA3 0.259 4.219 3.960 0.001 0.000 0.307 130 G C -1.087 173.445 174.900 -0.614 0.000 1.327 130 G CA -0.361 44.076 45.100 -1.106 0.000 0.963 130 G HN 0.503 nan 8.290 nan 0.000 0.590 131 V N -1.893 117.540 119.914 -0.803 0.000 2.481 131 V HA 0.919 5.039 4.120 0.001 0.000 0.286 131 V C -0.382 175.437 176.094 -0.457 0.000 1.042 131 V CA -0.919 61.193 62.300 -0.314 0.000 0.928 131 V CB 0.818 32.530 31.823 -0.184 0.000 0.986 131 V HN 0.818 nan 8.190 nan 0.000 0.462 132 F N 1.755 121.675 119.950 -0.049 0.000 2.603 132 F HA 0.736 5.264 4.527 0.001 0.000 0.317 132 F C 0.087 175.875 175.800 -0.019 0.000 1.066 132 F CA -1.096 56.916 58.000 0.020 0.000 0.941 132 F CB 2.089 41.140 39.000 0.085 0.000 1.291 132 F HN 0.384 nan 8.300 nan 0.000 0.472 133 V N 1.936 121.936 119.914 0.144 0.000 2.686 133 V HA 0.337 4.458 4.120 0.001 0.000 0.295 133 V C -1.016 174.925 176.094 -0.255 0.000 1.057 133 V CA -0.552 61.672 62.300 -0.126 0.000 1.012 133 V CB 1.201 32.915 31.823 -0.181 0.000 1.006 133 V HN 0.638 nan 8.190 nan 0.000 0.477 134 Y N 2.788 122.904 120.300 -0.307 0.000 2.477 134 Y HA 0.881 5.431 4.550 0.001 0.000 0.347 134 Y C -0.680 175.026 175.900 -0.323 0.000 0.981 134 Y CA -1.584 56.186 58.100 -0.549 0.000 1.033 134 Y CB 1.269 39.176 38.460 -0.921 0.000 1.245 134 Y HN 0.878 nan 8.280 nan 0.000 0.455 135 H N 0.503 119.546 119.070 -0.046 0.000 3.037 135 H HA 0.507 5.064 4.556 0.001 0.000 0.336 135 H C -1.448 174.020 175.328 0.232 0.000 1.323 135 H CA -1.486 54.654 56.048 0.154 0.000 1.159 135 H CB 0.765 30.550 29.762 0.039 0.000 1.882 135 H HN 1.120 nan 8.280 nan 0.000 0.535 136 C N 1.774 121.380 119.300 0.509 0.000 2.657 136 C HA 0.747 5.207 4.460 0.001 0.000 0.404 136 C C 0.757 175.941 174.990 0.322 0.000 1.291 136 C CA 0.715 59.946 59.018 0.355 0.000 2.218 136 C CB -1.011 26.890 27.740 0.268 0.000 2.687 136 C HN 1.000 nan 8.230 nan 0.000 0.634 137 A N 6.157 129.071 122.820 0.156 0.000 3.422 137 A HA 0.516 4.837 4.320 0.001 0.000 0.271 137 A C -2.902 174.691 177.584 0.014 0.000 1.104 137 A CA -0.668 51.448 52.037 0.131 0.000 0.899 137 A CB 0.178 19.277 19.000 0.164 0.000 1.309 137 A HN 0.717 nan 8.150 nan 0.000 0.580 138 P HA 0.302 nan 4.420 nan 0.000 0.276 138 P C -0.007 177.256 177.300 -0.061 0.000 1.235 138 P CA 0.003 63.015 63.100 -0.146 0.000 0.772 138 P CB 0.761 32.233 31.700 -0.380 0.000 0.871 139 E N 2.814 122.999 120.200 -0.025 0.000 2.652 139 E HA 0.164 4.515 4.350 0.001 0.000 0.255 139 E C 1.462 178.065 176.600 0.006 0.000 0.952 139 E CA 1.921 58.322 56.400 0.002 0.000 0.947 139 E CB -0.773 28.928 29.700 0.000 0.000 0.912 139 E HN 0.727 nan 8.360 nan 0.000 0.489 140 G N 4.089 112.910 108.800 0.034 0.000 2.225 140 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 140 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 140 G C 0.526 175.494 174.900 0.113 0.000 0.988 140 G CA 0.496 45.627 45.100 0.052 0.000 0.625 140 G HN 0.524 nan 8.290 nan 0.000 0.527 141 M N 0.730 120.407 119.600 0.130 0.000 3.181 141 M HA 0.321 4.801 4.480 0.001 0.000 0.422 141 M C 1.499 177.967 176.300 0.279 0.000 1.481 141 M CA -0.315 55.170 55.300 0.309 0.000 0.783 141 M CB 1.146 33.993 32.600 0.412 0.000 1.437 141 M HN -0.004 nan 8.290 nan 0.000 0.505 142 V N 2.051 122.072 119.914 0.179 0.000 2.223 142 V HA -0.133 3.987 4.120 0.001 0.000 0.244 142 V C -0.273 175.944 176.094 0.206 0.000 1.045 142 V CA 2.065 64.462 62.300 0.162 0.000 1.000 142 V CB -1.610 30.294 31.823 0.135 0.000 0.635 142 V HN 0.367 nan 8.190 nan 0.000 0.445 143 P HA -0.227 nan 4.420 nan 0.000 0.218 143 P C 1.480 178.929 177.300 0.248 0.000 1.148 143 P CA 1.932 65.116 63.100 0.141 0.000 0.822 143 P CB -0.194 31.545 31.700 0.065 0.000 0.784 144 W N 1.391 122.776 121.300 0.140 0.000 2.355 144 W HA -0.164 4.497 4.660 0.001 0.000 0.309 144 W C 2.517 179.164 176.519 0.213 0.000 1.206 144 W CA 1.598 59.046 57.345 0.171 0.000 1.284 144 W CB -1.386 28.250 29.460 0.293 0.000 1.145 144 W HN 0.085 nan 8.180 nan 0.000 0.502 145 H N -1.258 117.839 119.070 0.046 0.000 2.326 145 H HA -0.137 4.419 4.556 0.001 0.000 0.301 145 H C 2.203 177.503 175.328 -0.046 0.000 1.081 145 H CA 2.003 57.971 56.048 -0.133 0.000 1.334 145 H CB -0.465 29.294 29.762 -0.006 0.000 1.385 145 H HN -0.019 nan 8.280 nan 0.000 0.504 146 V N 1.013 121.026 119.914 0.166 0.000 2.287 146 V HA -0.237 3.883 4.120 0.001 0.000 0.248 146 V C 2.644 178.770 176.094 0.054 0.000 1.053 146 V CA 2.291 64.639 62.300 0.080 0.000 1.027 146 V CB -0.796 31.017 31.823 -0.018 0.000 0.646 146 V HN 0.625 nan 8.190 nan 0.000 0.447 147 T N -3.441 111.175 114.554 0.103 0.000 3.160 147 T HA -0.005 4.346 4.350 0.001 0.000 0.257 147 T C 1.463 176.303 174.700 0.234 0.000 1.147 147 T CA 1.026 63.223 62.100 0.162 0.000 1.064 147 T CB -0.032 69.021 68.868 0.307 0.000 0.949 147 T HN 0.321 nan 8.240 nan 0.000 0.526 148 S N 0.399 116.162 115.700 0.105 0.000 2.556 148 S HA 0.476 4.946 4.470 0.001 0.000 0.216 148 S C 1.647 176.327 174.600 0.133 0.000 0.970 148 S CA 0.153 58.394 58.200 0.068 0.000 0.912 148 S CB -0.062 62.968 63.200 -0.284 0.000 0.790 148 S HN 0.936 nan 8.310 nan 0.000 0.504 149 G N 1.482 110.351 108.800 0.115 0.000 2.159 149 G HA2 -0.240 3.720 3.960 0.001 0.000 0.227 149 G HA3 -0.240 3.720 3.960 0.001 0.000 0.227 149 G C 0.181 175.095 174.900 0.022 0.000 0.986 149 G CA -0.021 45.121 45.100 0.069 0.000 0.651 149 G HN 0.467 nan 8.290 nan 0.000 0.523 150 M N 1.725 121.321 119.600 -0.006 0.000 3.422 150 M HA 0.408 4.889 4.480 0.001 0.000 0.248 150 M C 0.293 176.751 176.300 0.264 0.000 1.433 150 M CA 0.136 55.423 55.300 -0.021 0.000 1.592 150 M CB -0.586 31.899 32.600 -0.192 0.000 1.078 150 M HN 0.581 nan 8.290 nan 0.000 0.578 151 N N 0.079 118.948 118.700 0.281 0.000 2.823 151 N HA 0.883 5.624 4.740 0.001 0.000 0.251 151 N C -0.763 174.693 175.510 -0.090 0.000 1.392 151 N CA -0.862 52.290 53.050 0.169 0.000 0.864 151 N CB 1.341 39.864 38.487 0.060 0.000 1.481 151 N HN 0.191 nan 8.380 nan 0.000 0.508 152 G N -0.879 107.511 108.800 -0.683 0.000 2.694 152 G HA2 0.885 4.846 3.960 0.001 0.000 0.246 152 G HA3 0.885 4.846 3.960 0.001 0.000 0.246 152 G C -1.793 172.509 174.900 -0.997 0.000 1.205 152 G CA -0.230 44.355 45.100 -0.857 0.000 0.891 152 G HN 1.153 nan 8.290 nan 0.000 0.515 153 A N -1.068 121.171 122.820 -0.968 0.000 2.612 153 A HA 0.764 5.085 4.320 0.001 0.000 0.293 153 A C -1.844 175.687 177.584 -0.088 0.000 1.075 153 A CA -0.318 51.444 52.037 -0.458 0.000 0.680 153 A CB 1.428 20.137 19.000 -0.485 0.000 1.279 153 A HN 1.665 nan 8.150 nan 0.000 0.411 154 I N 1.023 121.652 120.570 0.099 0.000 2.533 154 I HA 0.680 4.850 4.170 0.001 0.000 0.290 154 I C -0.948 175.246 176.117 0.127 0.000 1.056 154 I CA -0.930 60.453 61.300 0.139 0.000 1.057 154 I CB 1.640 39.811 38.000 0.283 0.000 1.240 154 I HN 0.874 nan 8.210 nan 0.000 0.423 155 M N 8.136 127.759 119.600 0.037 0.000 2.205 155 M HA 0.497 4.977 4.480 0.001 0.000 0.344 155 M C -1.768 174.579 176.300 0.079 0.000 1.085 155 M CA -0.603 54.736 55.300 0.067 0.000 1.001 155 M CB 1.463 34.052 32.600 -0.019 0.000 1.626 155 M HN 0.426 nan 8.290 nan 0.000 0.442 156 V N 7.098 127.125 119.914 0.187 0.000 2.275 156 V HA 0.321 4.441 4.120 0.001 0.000 0.272 156 V C -0.038 176.162 176.094 0.177 0.000 1.028 156 V CA -0.599 61.784 62.300 0.138 0.000 0.810 156 V CB 0.593 32.530 31.823 0.191 0.000 1.043 156 V HN 0.837 nan 8.190 nan 0.000 0.453 157 L N 6.468 127.681 121.223 -0.015 0.000 2.439 157 L HA 0.339 4.680 4.340 0.001 0.000 0.269 157 L C -2.124 174.772 176.870 0.044 0.000 1.179 157 L CA -1.542 53.270 54.840 -0.046 0.000 0.828 157 L CB 0.881 42.775 42.059 -0.276 0.000 1.106 157 L HN 0.338 nan 8.230 nan 0.000 0.467 158 P HA 0.099 nan 4.420 nan 0.000 0.271 158 P C 0.059 177.454 177.300 0.159 0.000 1.218 158 P CA -0.216 62.935 63.100 0.085 0.000 0.780 158 P CB 0.528 32.232 31.700 0.008 0.000 0.901 159 R N 1.338 121.926 120.500 0.148 0.000 2.159 159 R HA -0.169 4.171 4.340 0.001 0.000 0.237 159 R C 0.724 177.058 176.300 0.057 0.000 1.131 159 R CA 1.439 57.615 56.100 0.127 0.000 0.982 159 R CB -0.349 29.976 30.300 0.041 0.000 0.868 159 R HN 0.531 nan 8.270 nan 0.000 0.453 160 D N -0.362 120.059 120.400 0.036 0.000 2.427 160 D HA 0.150 4.791 4.640 0.001 0.000 0.224 160 D C 0.228 176.517 176.300 -0.018 0.000 1.157 160 D CA 0.494 54.492 54.000 -0.003 0.000 0.828 160 D CB 0.285 41.077 40.800 -0.014 0.000 0.974 160 D HN 0.320 nan 8.370 nan 0.000 0.498 161 G N -0.007 108.795 108.800 0.004 0.000 2.782 161 G HA2 -0.239 3.721 3.960 0.001 0.000 0.228 161 G HA3 -0.239 3.721 3.960 0.001 0.000 0.228 161 G C -0.320 174.489 174.900 -0.152 0.000 1.372 161 G CA -0.388 44.677 45.100 -0.059 0.000 0.862 161 G HN 0.267 nan 8.290 nan 0.000 0.547 162 L N 0.277 121.367 121.223 -0.221 0.000 2.436 162 L HA 0.553 4.894 4.340 0.001 0.000 0.265 162 L C 0.589 177.354 176.870 -0.175 0.000 1.168 162 L CA -0.344 54.311 54.840 -0.308 0.000 0.815 162 L CB 0.695 42.554 42.059 -0.333 0.000 1.109 162 L HN 0.479 nan 8.230 nan 0.000 0.462 163 K N 0.780 121.117 120.400 -0.105 0.000 2.469 163 K HA 0.340 4.661 4.320 0.001 0.000 0.254 163 K C -1.148 175.414 176.600 -0.063 0.000 0.939 163 K CA -0.840 55.396 56.287 -0.085 0.000 0.812 163 K CB 2.094 34.571 32.500 -0.038 0.000 1.301 163 K HN 0.575 nan 8.250 nan 0.000 0.433 164 D N 0.041 120.316 120.400 -0.208 0.000 2.447 164 D HA -0.035 4.605 4.640 0.001 0.000 0.265 164 D C 0.921 177.168 176.300 -0.089 0.000 1.250 164 D CA -0.250 53.576 54.000 -0.290 0.000 1.046 164 D CB 0.426 40.956 40.800 -0.448 0.000 1.095 164 D HN 0.480 nan 8.370 nan 0.000 0.555 165 E N -0.391 119.781 120.200 -0.047 0.000 2.510 165 E HA -0.205 4.146 4.350 0.001 0.000 0.202 165 E C 0.230 176.827 176.600 -0.005 0.000 1.072 165 E CA 0.883 57.279 56.400 -0.007 0.000 0.883 165 E CB -0.271 29.430 29.700 0.001 0.000 0.818 165 E HN 0.517 nan 8.360 nan 0.000 0.548 166 K N -0.813 119.575 120.400 -0.021 0.000 2.536 166 K HA 0.278 4.599 4.320 0.001 0.000 0.203 166 K C 0.660 177.245 176.600 -0.024 0.000 1.063 166 K CA 0.349 56.625 56.287 -0.017 0.000 1.063 166 K CB 1.050 33.540 32.500 -0.018 0.000 0.843 166 K HN 0.190 nan 8.250 nan 0.000 0.521 167 G N 0.835 109.619 108.800 -0.026 0.000 2.179 167 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 167 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 167 G C -0.073 174.797 174.900 -0.050 0.000 0.977 167 G CA -0.006 45.078 45.100 -0.027 0.000 0.641 167 G HN 0.178 nan 8.290 nan 0.000 0.533 168 Q N 0.523 120.278 119.800 -0.074 0.000 2.299 168 Q HA 0.433 4.773 4.340 0.001 0.000 0.246 168 Q C -2.343 173.578 176.000 -0.132 0.000 0.935 168 Q CA -2.044 53.704 55.803 -0.091 0.000 0.887 168 Q CB 0.738 29.422 28.738 -0.091 0.000 1.223 168 Q HN 0.214 nan 8.270 nan 0.000 0.439 169 P HA 0.108 nan 4.420 nan 0.000 0.268 169 P C -0.692 176.488 177.300 -0.200 0.000 1.205 169 P CA 0.254 63.272 63.100 -0.136 0.000 0.771 169 P CB 0.458 32.101 31.700 -0.095 0.000 0.858 170 L N 3.191 124.271 121.223 -0.239 0.000 2.372 170 L HA 0.375 4.716 4.340 0.001 0.000 0.273 170 L C -0.214 176.605 176.870 -0.085 0.000 0.989 170 L CA -0.215 54.407 54.840 -0.364 0.000 0.841 170 L CB 1.643 43.275 42.059 -0.711 0.000 1.225 170 L HN 0.251 nan 8.230 nan 0.000 0.414 171 T N 1.683 116.284 114.554 0.078 0.000 2.792 171 T HA 0.475 4.825 4.350 0.001 0.000 0.280 171 T C -0.621 174.241 174.700 0.270 0.000 0.990 171 T CA -0.423 61.713 62.100 0.060 0.000 0.960 171 T CB 0.743 69.582 68.868 -0.049 0.000 0.939 171 T HN 0.290 nan 8.240 nan 0.000 0.439 172 Y N 0.528 120.979 120.300 0.252 0.000 2.320 172 Y HA 0.545 5.096 4.550 0.001 0.000 0.324 172 Y C 0.677 176.571 175.900 -0.011 0.000 1.190 172 Y CA -1.324 56.800 58.100 0.039 0.000 1.215 172 Y CB 0.585 39.019 38.460 -0.043 0.000 1.221 172 Y HN 0.435 nan 8.280 nan 0.000 0.486 173 D N 1.261 121.736 120.400 0.126 0.000 2.271 173 D HA 0.019 4.660 4.640 0.001 0.000 0.206 173 D C -0.182 176.176 176.300 0.097 0.000 0.967 173 D CA 0.971 55.011 54.000 0.067 0.000 0.867 173 D CB 0.337 41.162 40.800 0.041 0.000 0.960 173 D HN 0.755 nan 8.370 nan 0.000 0.509 174 K N -0.226 120.256 120.400 0.137 0.000 2.556 174 K HA 0.612 4.933 4.320 0.001 0.000 0.274 174 K C -1.345 175.210 176.600 -0.075 0.000 0.966 174 K CA -0.853 55.449 56.287 0.026 0.000 0.865 174 K CB 2.452 34.892 32.500 -0.100 0.000 1.444 174 K HN -0.101 nan 8.250 nan 0.000 0.433 175 I N 1.260 121.700 120.570 -0.217 0.000 2.619 175 I HA 0.512 4.683 4.170 0.001 0.000 0.292 175 I C -1.864 174.088 176.117 -0.274 0.000 1.100 175 I CA -0.843 60.285 61.300 -0.286 0.000 1.043 175 I CB 1.557 39.363 38.000 -0.324 0.000 1.239 175 I HN 0.713 nan 8.210 nan 0.000 0.420 176 Y N 6.014 126.313 120.300 -0.002 0.000 2.499 176 Y HA 0.452 5.003 4.550 0.001 0.000 0.347 176 Y C -1.145 174.772 175.900 0.028 0.000 0.987 176 Y CA -0.588 57.499 58.100 -0.022 0.000 1.044 176 Y CB 1.804 40.195 38.460 -0.114 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.313 122.642 120.300 0.049 0.000 2.345 177 Y HA 0.670 5.221 4.550 0.001 0.000 0.331 177 Y C -1.535 174.280 175.900 -0.141 0.000 0.959 177 Y CA -1.905 56.173 58.100 -0.036 0.000 1.204 177 Y CB 0.865 39.316 38.460 -0.014 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.501 126.159 119.914 -0.426 0.000 2.311 178 V HA 0.545 4.665 4.120 0.001 0.000 0.275 178 V C 0.499 176.043 176.094 -0.916 0.000 1.022 178 V CA -0.473 61.380 62.300 -0.745 0.000 0.830 178 V CB 1.109 32.449 31.823 -0.806 0.000 1.012 178 V HN 0.989 nan 8.190 nan 0.000 0.452 179 G N 3.422 111.664 108.800 -0.931 0.000 2.322 179 G HA2 0.512 4.472 3.960 0.001 0.000 0.309 179 G HA3 0.512 4.472 3.960 0.001 0.000 0.309 179 G C -0.494 174.219 174.900 -0.311 0.000 1.121 179 G CA -0.307 44.432 45.100 -0.601 0.000 0.886 179 G HN 0.698 nan 8.290 nan 0.000 0.447 180 E N 1.309 121.420 120.200 -0.148 0.000 2.174 180 E HA 0.364 4.715 4.350 0.001 0.000 0.282 180 E C -0.630 175.938 176.600 -0.054 0.000 0.992 180 E CA -0.616 55.827 56.400 0.070 0.000 0.803 180 E CB 1.107 30.995 29.700 0.313 0.000 1.090 180 E HN 0.374 nan 8.360 nan 0.000 0.396 181 Q N 3.658 123.357 119.800 -0.167 0.000 2.331 181 Q HA 0.197 4.537 4.340 0.001 0.000 0.267 181 Q C -1.702 173.984 176.000 -0.523 0.000 1.006 181 Q CA -0.801 54.758 55.803 -0.407 0.000 0.818 181 Q CB 1.276 29.616 28.738 -0.663 0.000 1.276 181 Q HN 0.526 nan 8.270 nan 0.000 0.450 182 D N 3.416 123.556 120.400 -0.434 0.000 2.280 182 D HA 0.302 4.942 4.640 0.001 0.000 0.236 182 D C -0.871 175.149 176.300 -0.468 0.000 1.082 182 D CA -0.243 53.526 54.000 -0.384 0.000 0.834 182 D CB 0.512 41.206 40.800 -0.178 0.000 1.100 182 D HN 0.215 nan 8.370 nan 0.000 0.486 183 F N 1.079 120.846 119.950 -0.305 0.000 2.492 183 F HA 0.354 4.882 4.527 0.001 0.000 0.327 183 F C -0.330 175.199 175.800 -0.452 0.000 1.079 183 F CA -1.087 56.775 58.000 -0.230 0.000 0.967 183 F CB 1.486 40.371 39.000 -0.191 0.000 1.169 183 F HN 0.210 nan 8.300 nan 0.000 0.472 184 Y N 1.478 121.941 120.300 0.271 0.000 2.658 184 Y HA 0.417 4.968 4.550 0.001 0.000 0.362 184 Y C -0.455 175.541 175.900 0.159 0.000 1.017 184 Y CA -0.987 57.226 58.100 0.189 0.000 1.134 184 Y CB 0.609 39.152 38.460 0.137 0.000 1.144 184 Y HN 0.141 nan 8.280 nan 0.000 0.655 185 V N 3.989 124.027 119.914 0.207 0.000 2.446 185 V HA 0.116 4.237 4.120 0.001 0.000 0.276 185 V C -2.004 174.277 176.094 0.312 0.000 1.030 185 V CA -1.719 60.665 62.300 0.140 0.000 1.033 185 V CB 0.332 32.034 31.823 -0.202 0.000 0.993 185 V HN 0.372 nan 8.190 nan 0.000 0.477 186 P HA 0.188 nan 4.420 nan 0.000 0.268 186 P C -0.475 177.017 177.300 0.320 0.000 1.205 186 P CA 0.054 63.328 63.100 0.290 0.000 0.771 186 P CB 0.493 32.374 31.700 0.301 0.000 0.858 187 K N 1.982 122.509 120.400 0.210 0.000 2.259 187 K HA 0.311 4.632 4.320 0.001 0.000 0.252 187 K C -0.288 176.348 176.600 0.061 0.000 0.936 187 K CA -0.894 55.460 56.287 0.112 0.000 0.810 187 K CB 1.336 33.844 32.500 0.014 0.000 1.143 187 K HN 0.455 nan 8.250 nan 0.000 0.427 188 D N 0.722 121.134 120.400 0.020 0.000 2.393 188 D HA -0.029 4.611 4.640 0.001 0.000 0.246 188 D C 0.478 176.775 176.300 -0.005 0.000 1.275 188 D CA -0.242 53.762 54.000 0.006 0.000 0.979 188 D CB 0.536 41.327 40.800 -0.015 0.000 1.101 188 D HN 0.344 nan 8.370 nan 0.000 0.505 189 E N -0.697 119.499 120.200 -0.005 0.000 2.333 189 E HA -0.037 4.314 4.350 0.001 0.000 0.198 189 E C 1.717 178.304 176.600 -0.021 0.000 1.007 189 E CA 1.327 57.722 56.400 -0.009 0.000 0.845 189 E CB -0.523 29.173 29.700 -0.006 0.000 0.766 189 E HN 0.538 nan 8.360 nan 0.000 0.507 190 A N -0.509 122.294 122.820 -0.030 0.000 2.169 190 A HA 0.374 4.694 4.320 0.001 0.000 0.212 190 A C 1.808 179.356 177.584 -0.059 0.000 1.153 190 A CA 0.908 52.921 52.037 -0.040 0.000 0.756 190 A CB -0.223 18.752 19.000 -0.041 0.000 0.813 190 A HN 0.298 nan 8.150 nan 0.000 0.471 191 G N -0.954 107.805 108.800 -0.069 0.000 2.159 191 G HA2 -0.220 3.741 3.960 0.001 0.000 0.227 191 G HA3 -0.220 3.741 3.960 0.001 0.000 0.227 191 G C -0.108 174.674 174.900 -0.197 0.000 0.986 191 G CA 0.091 45.126 45.100 -0.108 0.000 0.651 191 G HN 0.609 nan 8.290 nan 0.000 0.523 192 N N -0.487 118.111 118.700 -0.169 0.000 2.466 192 N HA 0.545 5.285 4.740 0.001 0.000 0.294 192 N C -0.660 174.749 175.510 -0.169 0.000 1.129 192 N CA -0.822 52.090 53.050 -0.230 0.000 0.931 192 N CB 0.717 39.135 38.487 -0.116 0.000 1.193 192 N HN 0.065 nan 8.380 nan 0.000 0.500 193 Y N 1.495 121.804 120.300 0.014 0.000 2.569 193 Y HA 0.034 4.584 4.550 0.001 0.000 0.332 193 Y C 0.947 176.836 175.900 -0.019 0.000 1.120 193 Y CA 0.051 58.166 58.100 0.026 0.000 1.416 193 Y CB 0.092 38.575 38.460 0.038 0.000 1.210 193 Y HN 0.121 nan 8.280 nan 0.000 0.528 194 K N 2.539 123.015 120.400 0.126 0.000 2.168 194 K HA 0.228 4.549 4.320 0.001 0.000 0.258 194 K C -0.140 176.298 176.600 -0.270 0.000 1.010 194 K CA -0.833 55.393 56.287 -0.101 0.000 0.929 194 K CB 0.758 33.161 32.500 -0.162 0.000 0.998 194 K HN 0.354 nan 8.250 nan 0.000 0.479 195 K N 1.446 121.589 120.400 -0.428 0.000 2.156 195 K HA 0.328 4.649 4.320 0.001 0.000 0.254 195 K C -1.653 174.564 176.600 -0.638 0.000 0.950 195 K CA -0.325 55.744 56.287 -0.364 0.000 0.849 195 K CB 0.688 33.093 32.500 -0.158 0.000 1.100 195 K HN 0.373 nan 8.250 nan 0.000 0.434 196 Y N 0.842 121.222 120.300 0.133 0.000 2.524 196 Y HA 0.298 4.848 4.550 0.001 0.000 0.347 196 Y C 0.823 176.905 175.900 0.303 0.000 1.005 196 Y CA -0.750 57.466 58.100 0.194 0.000 1.025 196 Y CB 2.342 40.944 38.460 0.237 0.000 1.275 196 Y HN 0.653 nan 8.280 nan 0.000 0.460 197 E N 0.583 120.969 120.200 0.311 0.000 2.216 197 E HA 0.035 4.385 4.350 0.001 0.000 0.192 197 E C 0.133 176.753 176.600 0.033 0.000 0.973 197 E CA 1.009 57.528 56.400 0.199 0.000 0.851 197 E CB 0.544 30.308 29.700 0.107 0.000 0.804 197 E HN 0.713 nan 8.360 nan 0.000 0.477 198 T N -2.755 111.729 114.554 -0.117 0.000 2.883 198 T HA 0.313 4.664 4.350 0.001 0.000 0.301 198 T C -2.581 171.901 174.700 -0.363 0.000 1.158 198 T CA -1.949 59.954 62.100 -0.328 0.000 1.007 198 T CB 2.283 71.093 68.868 -0.097 0.000 1.186 198 T HN -0.366 nan 8.240 nan 0.000 0.499 199 P HA 0.037 nan 4.420 nan 0.000 0.218 199 P C 1.793 179.266 177.300 0.288 0.000 1.148 199 P CA 1.368 64.492 63.100 0.040 0.000 0.822 199 P CB -0.303 31.407 31.700 0.016 0.000 0.784 200 G N 0.289 109.178 108.800 0.149 0.000 2.421 200 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 200 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 200 G C 1.404 176.309 174.900 0.008 0.000 1.171 200 G CA 0.605 45.757 45.100 0.087 0.000 0.775 200 G HN 0.291 nan 8.290 nan 0.000 0.543 201 E N 0.524 120.736 120.200 0.020 0.000 2.204 201 E HA -0.012 4.339 4.350 0.001 0.000 0.195 201 E C 2.686 179.264 176.600 -0.036 0.000 0.990 201 E CA 0.655 57.086 56.400 0.051 0.000 0.821 201 E CB -0.106 29.688 29.700 0.156 0.000 0.750 201 E HN 0.454 nan 8.360 nan 0.000 0.477 202 A N 0.271 122.939 122.820 -0.253 0.000 2.169 202 A HA -0.086 4.235 4.320 0.001 0.000 0.212 202 A C 1.700 179.022 177.584 -0.436 0.000 1.153 202 A CA 0.162 51.760 52.037 -0.731 0.000 0.756 202 A CB -0.388 18.017 19.000 -0.993 0.000 0.813 202 A HN 0.276 nan 8.150 nan 0.000 0.471 203 Y N 1.426 121.415 120.300 -0.519 0.000 2.014 203 Y HA -0.326 4.224 4.550 0.001 0.000 0.272 203 Y C 2.361 177.969 175.900 -0.486 0.000 1.164 203 Y CA 2.475 60.099 58.100 -0.794 0.000 1.114 203 Y CB -0.138 37.833 38.460 -0.815 0.000 0.961 203 Y HN 0.374 nan 8.280 nan 0.000 0.489 204 E N 0.203 120.251 120.200 -0.253 0.000 2.048 204 E HA -0.261 4.090 4.350 0.001 0.000 0.202 204 E C 1.893 178.352 176.600 -0.236 0.000 1.021 204 E CA 1.845 58.121 56.400 -0.206 0.000 0.825 204 E CB -0.658 29.006 29.700 -0.060 0.000 0.756 204 E HN 0.621 nan 8.360 nan 0.000 0.454 205 D N 0.266 120.567 120.400 -0.164 0.000 2.178 205 D HA -0.081 4.560 4.640 0.001 0.000 0.202 205 D C 1.835 178.055 176.300 -0.133 0.000 0.974 205 D CA 1.204 55.157 54.000 -0.077 0.000 0.841 205 D CB -0.196 40.653 40.800 0.081 0.000 0.953 205 D HN 0.166 nan 8.370 nan 0.000 0.478 206 A N 0.859 123.515 122.820 -0.274 0.000 1.877 206 A HA -0.140 4.181 4.320 0.001 0.000 0.216 206 A C 2.570 179.986 177.584 -0.279 0.000 1.186 206 A CA 1.185 53.084 52.037 -0.230 0.000 0.620 206 A CB -0.806 17.992 19.000 -0.336 0.000 0.822 206 A HN 0.133 nan 8.150 nan 0.000 0.443 207 V N 0.280 119.893 119.914 -0.501 0.000 2.343 207 V HA -0.289 3.832 4.120 0.001 0.000 0.247 207 V C 2.563 178.523 176.094 -0.224 0.000 1.051 207 V CA 2.462 64.514 62.300 -0.414 0.000 1.036 207 V CB -0.660 30.856 31.823 -0.511 0.000 0.654 207 V HN 0.695 nan 8.190 nan 0.000 0.451 208 K N 0.125 120.420 120.400 -0.174 0.000 2.057 208 K HA -0.182 4.139 4.320 0.001 0.000 0.207 208 K C 2.175 178.749 176.600 -0.043 0.000 1.049 208 K CA 1.605 57.840 56.287 -0.087 0.000 0.931 208 K CB -0.326 32.143 32.500 -0.052 0.000 0.714 208 K HN 0.434 nan 8.250 nan 0.000 0.440 209 A N 0.933 123.744 122.820 -0.015 0.000 1.930 209 A HA -0.132 4.189 4.320 0.001 0.000 0.217 209 A C 2.099 179.701 177.584 0.031 0.000 1.175 209 A CA 1.521 53.603 52.037 0.075 0.000 0.627 209 A CB -0.403 18.694 19.000 0.162 0.000 0.815 209 A HN 0.333 nan 8.150 nan 0.000 0.443 210 M N -1.140 118.372 119.600 -0.146 0.000 2.175 210 M HA -0.097 4.384 4.480 0.001 0.000 0.264 210 M C 2.147 178.269 176.300 -0.297 0.000 1.063 210 M CA 1.209 56.230 55.300 -0.464 0.000 1.119 210 M CB -0.266 32.082 32.600 -0.420 0.000 1.377 210 M HN 0.309 nan 8.290 nan 0.000 0.415 211 R N -0.023 120.383 120.500 -0.157 0.000 2.285 211 R HA -0.075 4.265 4.340 0.001 0.000 0.213 211 R C 2.077 178.350 176.300 -0.045 0.000 1.068 211 R CA 1.569 57.612 56.100 -0.096 0.000 1.004 211 R CB -0.528 29.727 30.300 -0.075 0.000 0.873 211 R HN 0.510 nan 8.270 nan 0.000 0.467 212 T N -1.904 112.642 114.554 -0.012 0.000 3.055 212 T HA 0.062 4.412 4.350 0.001 0.000 0.265 212 T C 1.138 175.875 174.700 0.062 0.000 1.111 212 T CA 0.189 62.312 62.100 0.038 0.000 1.118 212 T CB -0.073 68.842 68.868 0.079 0.000 0.909 212 T HN 0.279 nan 8.240 nan 0.000 0.501 213 L N 0.323 121.578 121.223 0.055 0.000 4.232 213 L HA -0.141 4.199 4.340 0.001 0.000 0.415 213 L C -0.511 176.497 176.870 0.229 0.000 1.168 213 L CA 0.648 55.553 54.840 0.108 0.000 0.966 213 L CB -2.775 39.316 42.059 0.053 0.000 2.052 213 L HN 0.385 nan 8.230 nan 0.000 0.887 214 T N -0.084 114.644 114.554 0.290 0.000 2.977 214 T HA 0.465 4.815 4.350 0.001 0.000 0.346 214 T C -2.209 172.600 174.700 0.181 0.000 1.140 214 T CA -1.098 61.122 62.100 0.200 0.000 1.040 214 T CB 1.694 70.631 68.868 0.116 0.000 1.046 214 T HN -0.127 nan 8.240 nan 0.000 0.494 215 P HA 0.111 nan 4.420 nan 0.000 0.267 215 P C 1.152 178.358 177.300 -0.157 0.000 1.200 215 P CA -0.195 62.627 63.100 -0.463 0.000 0.772 215 P CB 0.587 31.999 31.700 -0.480 0.000 0.855 216 T N -1.874 112.633 114.554 -0.078 0.000 3.044 216 T HA 0.083 4.434 4.350 0.001 0.000 0.255 216 T C 0.241 174.842 174.700 -0.165 0.000 1.073 216 T CA 0.688 62.807 62.100 0.032 0.000 1.125 216 T CB -0.380 68.661 68.868 0.288 0.000 0.908 216 T HN 0.414 nan 8.240 nan 0.000 0.480 217 H N -0.540 118.476 119.070 -0.090 0.000 2.961 217 H HA 0.723 5.280 4.556 0.001 0.000 0.371 217 H C -1.198 174.048 175.328 -0.137 0.000 1.190 217 H CA -1.197 54.814 56.048 -0.061 0.000 1.138 217 H CB 1.722 31.513 29.762 0.048 0.000 1.816 217 H HN 0.128 nan 8.280 nan 0.000 0.551 218 I N 2.605 123.147 120.570 -0.047 0.000 2.563 218 I HA 0.347 4.518 4.170 0.001 0.000 0.281 218 I C -0.875 175.112 176.117 -0.216 0.000 1.110 218 I CA -0.846 60.354 61.300 -0.166 0.000 1.073 218 I CB 1.343 39.232 38.000 -0.184 0.000 1.215 218 I HN 0.371 nan 8.210 nan 0.000 0.460 219 V N 1.657 121.452 119.914 -0.199 0.000 3.074 219 V HA 0.662 4.783 4.120 0.001 0.000 0.314 219 V C -1.034 174.999 176.094 -0.101 0.000 1.117 219 V CA -0.722 61.448 62.300 -0.217 0.000 1.014 219 V CB 2.499 34.288 31.823 -0.057 0.000 1.057 219 V HN 0.300 nan 8.190 nan 0.000 0.438 220 F N 1.473 121.334 119.950 -0.149 0.000 2.422 220 F HA 0.573 5.101 4.527 0.001 0.000 0.333 220 F C 1.118 176.802 175.800 -0.194 0.000 1.095 220 F CA -0.831 57.051 58.000 -0.196 0.000 1.038 220 F CB 0.552 39.443 39.000 -0.181 0.000 1.156 220 F HN 0.883 nan 8.300 nan 0.000 0.483 221 N N 1.414 120.088 118.700 -0.044 0.000 2.710 221 N HA -0.213 4.528 4.740 0.001 0.000 0.249 221 N C 0.944 176.420 175.510 -0.056 0.000 1.059 221 N CA 1.398 54.383 53.050 -0.109 0.000 0.720 221 N CB -0.885 37.520 38.487 -0.137 0.000 0.983 221 N HN 1.103 nan 8.380 nan 0.000 0.544 222 G N -3.112 105.678 108.800 -0.016 0.000 2.241 222 G HA2 0.101 4.061 3.960 0.001 0.000 0.244 222 G HA3 0.101 4.061 3.960 0.001 0.000 0.244 222 G C 0.190 175.141 174.900 0.085 0.000 0.998 222 G CA 0.792 45.928 45.100 0.059 0.000 0.621 222 G HN 1.550 nan 8.290 nan 0.000 0.519 223 A N -1.247 121.582 122.820 0.014 0.000 2.608 223 A HA 0.756 5.077 4.320 0.001 0.000 0.292 223 A C -0.197 177.360 177.584 -0.046 0.000 1.066 223 A CA 0.130 52.162 52.037 -0.008 0.000 0.676 223 A CB 1.014 19.981 19.000 -0.055 0.000 1.277 223 A HN 1.468 nan 8.150 nan 0.000 0.413 224 V N 1.491 121.384 119.914 -0.035 0.000 2.557 224 V HA 0.368 4.489 4.120 0.001 0.000 0.301 224 V C 1.702 177.743 176.094 -0.087 0.000 1.026 224 V CA 2.044 64.303 62.300 -0.069 0.000 1.137 224 V CB 0.290 32.096 31.823 -0.028 0.000 0.917 224 V HN 2.466 nan 8.190 nan 0.000 0.484 225 G N 3.968 112.694 108.800 -0.123 0.000 2.166 225 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 225 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 225 G C 1.006 175.835 174.900 -0.118 0.000 0.986 225 G CA 0.571 45.594 45.100 -0.127 0.000 0.683 225 G HN 1.409 nan 8.290 nan 0.000 0.527 226 A N -0.589 122.164 122.820 -0.111 0.000 1.978 226 A HA 0.261 4.582 4.320 0.001 0.000 0.220 226 A C 1.784 179.297 177.584 -0.118 0.000 1.170 226 A CA 1.556 53.515 52.037 -0.129 0.000 0.636 226 A CB -0.110 18.826 19.000 -0.107 0.000 0.810 226 A HN 0.927 nan 8.150 nan 0.000 0.448 227 L N 1.287 122.453 121.223 -0.095 0.000 3.048 227 L HA 0.229 4.570 4.340 0.001 0.000 0.234 227 L C 0.271 177.063 176.870 -0.131 0.000 1.318 227 L CA -0.119 54.656 54.840 -0.109 0.000 1.109 227 L CB -0.284 41.697 42.059 -0.131 0.000 1.480 227 L HN 0.480 nan 8.230 nan 0.000 0.495 228 T N -4.355 110.140 114.554 -0.100 0.000 2.838 228 T HA 0.799 5.149 4.350 0.001 0.000 0.292 228 T C 0.612 175.328 174.700 0.026 0.000 1.113 228 T CA -0.002 62.027 62.100 -0.118 0.000 1.008 228 T CB 2.387 71.088 68.868 -0.279 0.000 1.259 228 T HN 0.338 nan 8.240 nan 0.000 0.520 229 G N 1.249 110.090 108.800 0.068 0.000 2.611 229 G HA2 -0.303 3.658 3.960 0.001 0.000 0.301 229 G HA3 -0.303 3.658 3.960 0.001 0.000 0.301 229 G C 0.445 175.381 174.900 0.060 0.000 1.233 229 G CA 0.702 45.852 45.100 0.082 0.000 0.993 229 G HN 0.851 nan 8.290 nan 0.000 0.553 230 D N 0.650 121.077 120.400 0.044 0.000 2.351 230 D HA 0.017 4.657 4.640 0.001 0.000 0.216 230 D C 1.578 177.731 176.300 -0.244 0.000 0.968 230 D CA 1.345 55.295 54.000 -0.084 0.000 0.899 230 D CB -0.158 40.562 40.800 -0.133 0.000 0.907 230 D HN 0.596 nan 8.370 nan 0.000 0.514 231 H N -0.752 118.315 119.070 -0.005 0.000 2.528 231 H HA 0.452 5.008 4.556 0.001 0.000 0.282 231 H C 0.292 175.549 175.328 -0.119 0.000 1.097 231 H CA -0.269 55.755 56.048 -0.041 0.000 1.121 231 H CB 0.373 30.102 29.762 -0.054 0.000 1.590 231 H HN -0.030 nan 8.280 nan 0.000 0.553 232 A N 1.117 123.924 122.820 -0.022 0.000 2.425 232 A HA 0.299 4.620 4.320 0.001 0.000 0.249 232 A C 0.237 177.686 177.584 -0.226 0.000 1.084 232 A CA -0.463 51.523 52.037 -0.086 0.000 0.781 232 A CB 0.154 19.174 19.000 0.033 0.000 1.019 232 A HN 0.379 nan 8.150 nan 0.000 0.490 233 L N 1.436 122.349 121.223 -0.517 0.000 2.467 233 L HA 0.371 4.712 4.340 0.001 0.000 0.270 233 L C 1.075 177.736 176.870 -0.349 0.000 1.205 233 L CA -0.012 54.312 54.840 -0.861 0.000 0.828 233 L CB 0.579 41.510 42.059 -1.881 0.000 1.101 233 L HN 0.922 nan 8.230 nan 0.000 0.479 234 T N -0.782 113.782 114.554 0.016 0.000 2.916 234 T HA 0.903 5.254 4.350 0.001 0.000 0.292 234 T C -0.576 174.306 174.700 0.303 0.000 1.055 234 T CA -0.527 61.692 62.100 0.198 0.000 1.009 234 T CB 2.401 71.376 68.868 0.178 0.000 1.118 234 T HN 0.884 nan 8.240 nan 0.000 0.497 235 A N 0.300 123.171 122.820 0.085 0.000 2.511 235 A HA 0.961 5.282 4.320 0.001 0.000 0.293 235 A C -1.412 176.100 177.584 -0.120 0.000 1.098 235 A CA -0.672 51.324 52.037 -0.068 0.000 0.643 235 A CB 0.727 19.429 19.000 -0.496 0.000 1.302 235 A HN 1.937 nan 8.150 nan 0.000 0.446 236 A N -0.462 122.306 122.820 -0.087 0.000 2.475 236 A HA 0.693 5.013 4.320 0.001 0.000 0.301 236 A C -0.540 177.058 177.584 0.023 0.000 1.059 236 A CA -0.448 51.577 52.037 -0.020 0.000 0.710 236 A CB 1.019 20.033 19.000 0.023 0.000 1.288 236 A HN 1.777 nan 8.150 nan 0.000 0.408 237 V N 1.605 121.552 119.914 0.056 0.000 2.644 237 V HA 0.344 4.465 4.120 0.001 0.000 0.305 237 V C 1.657 177.790 176.094 0.064 0.000 1.053 237 V CA 2.347 64.700 62.300 0.088 0.000 1.186 237 V CB 0.304 32.172 31.823 0.075 0.000 0.895 237 V HN 2.262 nan 8.190 nan 0.000 0.490 238 G N 3.493 112.328 108.800 0.057 0.000 2.217 238 G HA2 -0.209 3.751 3.960 0.001 0.000 0.246 238 G HA3 -0.209 3.751 3.960 0.001 0.000 0.246 238 G C 0.146 175.066 174.900 0.034 0.000 0.990 238 G CA 0.180 45.297 45.100 0.028 0.000 0.627 238 G HN 0.657 nan 8.290 nan 0.000 0.522 239 E N 0.763 121.004 120.200 0.069 0.000 2.338 239 E HA 0.427 4.777 4.350 0.001 0.000 0.272 239 E C 0.375 176.998 176.600 0.039 0.000 1.029 239 E CA -0.426 56.017 56.400 0.071 0.000 0.872 239 E CB 0.482 30.242 29.700 0.100 0.000 1.015 239 E HN 0.337 nan 8.360 nan 0.000 0.417 240 R N 1.828 122.313 120.500 -0.026 0.000 2.229 240 R HA 0.337 4.678 4.340 0.001 0.000 0.328 240 R C -0.919 175.234 176.300 -0.246 0.000 1.009 240 R CA -0.462 55.507 56.100 -0.218 0.000 0.864 240 R CB 1.137 31.358 30.300 -0.132 0.000 1.085 240 R HN 0.179 nan 8.270 nan 0.000 0.453 241 V N 4.814 124.530 119.914 -0.331 0.000 2.540 241 V HA 0.340 4.460 4.120 0.001 0.000 0.302 241 V C -0.797 175.148 176.094 -0.249 0.000 1.035 241 V CA -0.958 61.259 62.300 -0.138 0.000 0.873 241 V CB 1.883 33.824 31.823 0.197 0.000 0.992 241 V HN 0.505 nan 8.190 nan 0.000 0.428 242 L N 5.870 126.963 121.223 -0.215 0.000 2.296 242 L HA 0.707 5.048 4.340 0.001 0.000 0.286 242 L C -0.566 176.294 176.870 -0.016 0.000 1.023 242 L CA 0.053 54.803 54.840 -0.151 0.000 0.812 242 L CB 1.704 43.498 42.059 -0.442 0.000 1.223 242 L HN 0.469 nan 8.230 nan 0.000 0.421 243 V N 6.178 126.161 119.914 0.116 0.000 2.350 243 V HA 0.377 4.498 4.120 0.001 0.000 0.285 243 V C -0.252 175.974 176.094 0.221 0.000 1.014 243 V CA -0.719 61.675 62.300 0.157 0.000 0.831 243 V CB 1.597 33.485 31.823 0.107 0.000 1.000 243 V HN 0.508 nan 8.190 nan 0.000 0.433 244 V N 4.863 124.901 119.914 0.207 0.000 2.461 244 V HA 0.356 4.476 4.120 0.001 0.000 0.275 244 V C -0.205 176.114 176.094 0.375 0.000 1.047 244 V CA -0.304 62.154 62.300 0.263 0.000 0.955 244 V CB 0.981 32.900 31.823 0.159 0.000 0.988 244 V HN 0.930 nan 8.190 nan 0.000 0.471 245 H N 3.081 122.316 119.070 0.275 0.000 2.609 245 H HA 0.656 5.212 4.556 0.001 0.000 0.344 245 H C -0.233 175.223 175.328 0.213 0.000 1.040 245 H CA -0.244 55.941 56.048 0.230 0.000 1.216 245 H CB 1.515 31.439 29.762 0.271 0.000 1.529 245 H HN 0.780 nan 8.280 nan 0.000 0.519 246 S N 4.604 120.544 115.700 0.400 0.000 2.599 246 S HA 0.437 4.907 4.470 0.001 0.000 0.294 246 S C -1.133 173.607 174.600 0.234 0.000 1.094 246 S CA -0.943 57.437 58.200 0.299 0.000 0.931 246 S CB 2.459 65.808 63.200 0.248 0.000 1.093 246 S HN 0.628 nan 8.310 nan 0.000 0.488 247 Q N 0.685 120.580 119.800 0.158 0.000 2.483 247 Q HA 0.485 4.825 4.340 0.001 0.000 0.245 247 Q C 0.084 176.117 176.000 0.056 0.000 0.902 247 Q CA -0.318 55.544 55.803 0.098 0.000 0.767 247 Q CB 1.542 30.347 28.738 0.112 0.000 1.341 247 Q HN 0.978 nan 8.270 nan 0.000 0.453 248 A N 3.087 125.911 122.820 0.006 0.000 2.167 248 A HA -0.043 4.278 4.320 0.001 0.000 0.214 248 A C 1.191 178.742 177.584 -0.055 0.000 1.151 248 A CA 1.617 53.632 52.037 -0.037 0.000 0.735 248 A CB 0.129 19.069 19.000 -0.100 0.000 0.802 248 A HN 0.626 nan 8.150 nan 0.000 0.467 249 N N -1.865 116.825 118.700 -0.016 0.000 2.166 249 N HA 0.123 4.863 4.740 0.001 0.000 0.222 249 N C 0.135 175.667 175.510 0.037 0.000 1.282 249 N CA -0.045 53.005 53.050 0.000 0.000 0.890 249 N CB 0.541 39.034 38.487 0.011 0.000 1.114 249 N HN 0.332 nan 8.380 nan 0.000 0.494 250 R N 0.281 120.807 120.500 0.043 0.000 2.698 250 R HA 0.264 4.604 4.340 0.001 0.000 0.275 250 R C -1.426 174.897 176.300 0.038 0.000 1.001 250 R CA -0.603 55.526 56.100 0.049 0.000 0.896 250 R CB 0.967 31.306 30.300 0.065 0.000 1.218 250 R HN 0.021 nan 8.270 nan 0.000 0.462 251 D N 1.201 121.619 120.400 0.030 0.000 2.400 251 D HA 0.111 4.752 4.640 0.001 0.000 0.238 251 D C -0.158 176.142 176.300 -0.000 0.000 1.157 251 D CA 0.776 54.786 54.000 0.017 0.000 0.889 251 D CB 1.424 42.231 40.800 0.012 0.000 1.199 251 D HN 0.440 nan 8.370 nan 0.000 0.436 252 T N -0.519 114.019 114.554 -0.027 0.000 2.843 252 T HA 0.567 4.918 4.350 0.001 0.000 0.302 252 T C -1.501 173.109 174.700 -0.151 0.000 1.232 252 T CA -0.991 61.065 62.100 -0.072 0.000 1.009 252 T CB 1.049 69.887 68.868 -0.050 0.000 1.254 252 T HN 0.511 nan 8.240 nan 0.000 0.504 253 R N 2.049 122.420 120.500 -0.214 0.000 2.629 253 R HA 0.401 4.741 4.340 0.001 0.000 0.275 253 R C -3.200 172.811 176.300 -0.481 0.000 1.719 253 R CA -1.797 54.124 56.100 -0.298 0.000 1.472 253 R CB 0.710 30.916 30.300 -0.156 0.000 1.237 253 R HN 0.313 nan 8.270 nan 0.000 0.589 254 P HA -0.022 nan 4.420 nan 0.000 0.267 254 P C -1.044 175.553 177.300 -1.172 0.000 1.200 254 P CA 0.301 62.776 63.100 -1.042 0.000 0.772 254 P CB 0.374 31.425 31.700 -1.081 0.000 0.855 255 H N 1.345 119.912 119.070 -0.839 0.000 3.087 255 H HA 0.482 5.038 4.556 0.001 0.000 0.348 255 H C -1.767 173.472 175.328 -0.149 0.000 1.092 255 H CA -0.866 54.912 56.048 -0.449 0.000 1.285 255 H CB 0.706 30.395 29.762 -0.121 0.000 1.875 255 H HN 0.179 nan 8.280 nan 0.000 0.512 256 L N 6.800 127.875 121.223 -0.246 0.000 2.259 256 L HA 0.410 4.750 4.340 0.001 0.000 0.288 256 L C -0.876 176.036 176.870 0.068 0.000 1.051 256 L CA -0.189 54.710 54.840 0.098 0.000 0.824 256 L CB 0.016 42.064 42.059 -0.019 0.000 1.206 256 L HN 0.625 nan 8.230 nan 0.000 0.429 257 I N 6.611 127.425 120.570 0.407 0.000 2.578 257 I HA 0.246 4.417 4.170 0.001 0.000 0.286 257 I C 1.368 177.647 176.117 0.269 0.000 1.126 257 I CA 0.894 62.432 61.300 0.396 0.000 1.380 257 I CB -0.064 38.138 38.000 0.337 0.000 1.408 257 I HN 0.923 nan 8.210 nan 0.000 0.532 258 G N 4.106 113.001 108.800 0.158 0.000 2.201 258 G HA2 -0.139 3.821 3.960 0.001 0.000 0.212 258 G HA3 -0.139 3.821 3.960 0.001 0.000 0.212 258 G C 0.244 175.248 174.900 0.175 0.000 0.994 258 G CA -0.275 44.873 45.100 0.079 0.000 0.644 258 G HN 0.954 nan 8.290 nan 0.000 0.508 259 G N -1.324 107.473 108.800 -0.005 0.000 3.183 259 G HA2 0.780 4.740 3.960 0.001 0.000 0.247 259 G HA3 0.780 4.740 3.960 0.001 0.000 0.247 259 G C -0.872 173.548 174.900 -0.800 0.000 1.211 259 G CA 0.007 44.912 45.100 -0.325 0.000 0.835 259 G HN 0.642 nan 8.290 nan 0.000 0.604 260 H N -2.461 116.153 119.070 -0.759 0.000 2.928 260 H HA 0.574 5.130 4.556 0.001 0.000 0.285 260 H C -0.149 174.964 175.328 -0.358 0.000 1.438 260 H CA -0.152 55.687 56.048 -0.348 0.000 1.176 260 H CB 1.511 31.214 29.762 -0.099 0.000 1.864 260 H HN 0.808 nan 8.280 nan 0.000 0.567 261 G N 0.192 108.995 108.800 0.005 0.000 2.716 261 G HA2 0.174 4.134 3.960 0.001 0.000 0.333 261 G HA3 0.174 4.134 3.960 0.001 0.000 0.333 261 G C -0.269 174.534 174.900 -0.160 0.000 1.168 261 G CA -0.398 44.552 45.100 -0.250 0.000 1.064 261 G HN 0.541 nan 8.290 nan 0.000 0.479 262 D N 1.117 121.523 120.400 0.010 0.000 2.123 262 D HA -0.087 4.553 4.640 0.001 0.000 0.196 262 D C -0.151 175.748 176.300 -0.668 0.000 0.992 262 D CA 1.635 55.478 54.000 -0.260 0.000 0.833 262 D CB 0.113 40.823 40.800 -0.151 0.000 0.954 262 D HN 0.483 nan 8.370 nan 0.000 0.455 263 Y N -0.733 119.479 120.300 -0.147 0.000 2.346 263 Y HA 0.447 4.997 4.550 0.001 0.000 0.332 263 Y C -0.423 175.162 175.900 -0.526 0.000 0.985 263 Y CA -0.819 57.038 58.100 -0.405 0.000 1.112 263 Y CB 2.166 40.343 38.460 -0.473 0.000 1.170 263 Y HN -0.402 nan 8.280 nan 0.000 0.447 264 V N 2.706 122.279 119.914 -0.568 0.000 2.638 264 V HA 0.313 4.433 4.120 0.001 0.000 0.306 264 V C -1.054 174.733 176.094 -0.511 0.000 1.052 264 V CA -1.130 60.834 62.300 -0.561 0.000 0.885 264 V CB 2.151 33.487 31.823 -0.812 0.000 0.999 264 V HN 0.762 nan 8.190 nan 0.000 0.424 265 W N 3.611 124.869 121.300 -0.069 0.000 2.243 265 W HA 0.409 5.070 4.660 0.001 0.000 0.331 265 W C 1.058 177.550 176.519 -0.044 0.000 0.895 265 W CA -0.301 57.035 57.345 -0.015 0.000 1.580 265 W CB 1.131 30.627 29.460 0.059 0.000 1.568 265 W HN 0.868 nan 8.180 nan 0.000 0.372 266 A N 1.964 124.832 122.820 0.080 0.000 1.884 266 A HA -0.258 4.063 4.320 0.001 0.000 0.219 266 A C 1.911 179.588 177.584 0.154 0.000 1.197 266 A CA 2.759 54.888 52.037 0.153 0.000 0.637 266 A CB -0.779 18.314 19.000 0.154 0.000 0.827 266 A HN 0.426 nan 8.150 nan 0.000 0.450 267 T N -3.731 110.882 114.554 0.099 0.000 3.206 267 T HA 0.430 4.781 4.350 0.001 0.000 0.253 267 T C 1.141 175.814 174.700 -0.047 0.000 1.042 267 T CA 0.855 62.979 62.100 0.040 0.000 0.931 267 T CB -0.300 68.583 68.868 0.024 0.000 1.029 267 T HN 1.740 nan 8.240 nan 0.000 0.564 268 G N 2.219 111.014 108.800 -0.009 0.000 2.341 268 G HA2 -0.244 3.716 3.960 0.001 0.000 0.292 268 G HA3 -0.244 3.716 3.960 0.001 0.000 0.292 268 G C -0.203 174.329 174.900 -0.613 0.000 1.021 268 G CA -0.086 44.881 45.100 -0.221 0.000 0.905 268 G HN 0.544 nan 8.290 nan 0.000 0.508 269 K N -0.234 119.928 120.400 -0.395 0.000 2.425 269 K HA 0.456 4.776 4.320 0.001 0.000 0.259 269 K C 0.651 177.088 176.600 -0.272 0.000 0.978 269 K CA -1.281 54.725 56.287 -0.469 0.000 0.883 269 K CB 0.736 33.101 32.500 -0.225 0.000 1.110 269 K HN -0.011 nan 8.250 nan 0.000 0.436 270 F N 0.945 120.754 119.950 -0.234 0.000 2.408 270 F HA -0.020 4.507 4.527 0.001 0.000 0.300 270 F C 1.780 177.577 175.800 -0.004 0.000 1.090 270 F CA 0.656 58.496 58.000 -0.266 0.000 1.427 270 F CB -0.351 38.424 39.000 -0.375 0.000 1.070 270 F HN 0.344 nan 8.300 nan 0.000 0.549 271 R N 0.124 120.723 120.500 0.164 0.000 2.339 271 R HA -0.003 4.337 4.340 0.001 0.000 0.199 271 R C -0.028 176.369 176.300 0.161 0.000 1.018 271 R CA 0.241 56.428 56.100 0.144 0.000 1.036 271 R CB -0.305 30.054 30.300 0.097 0.000 0.899 271 R HN 0.203 nan 8.270 nan 0.000 0.473 272 N N 1.354 120.187 118.700 0.221 0.000 2.405 272 N HA 0.238 4.979 4.740 0.001 0.000 0.299 272 N C -2.578 173.118 175.510 0.309 0.000 1.075 272 N CA -1.606 51.573 53.050 0.215 0.000 0.884 272 N CB 1.527 40.127 38.487 0.188 0.000 1.194 272 N HN -0.077 nan 8.380 nan 0.000 0.491 273 P HA 0.191 nan 4.420 nan 0.000 0.271 273 P C -2.542 174.724 177.300 -0.058 0.000 1.218 273 P CA -0.876 62.292 63.100 0.113 0.000 0.780 273 P CB 0.176 31.901 31.700 0.042 0.000 0.901 274 P HA 0.150 nan 4.420 nan 0.000 0.274 274 P C -0.520 176.541 177.300 -0.398 0.000 1.237 274 P CA -0.007 62.603 63.100 -0.817 0.000 0.793 274 P CB 0.766 31.566 31.700 -1.500 0.000 0.977 275 D N 1.116 121.291 120.400 -0.376 0.000 2.256 275 D HA 0.290 4.930 4.640 0.001 0.000 0.250 275 D C 0.325 176.460 176.300 -0.276 0.000 1.093 275 D CA -0.040 53.819 54.000 -0.236 0.000 0.882 275 D CB 0.907 41.604 40.800 -0.172 0.000 1.185 275 D HN 0.232 nan 8.370 nan 0.000 0.437 276 L N 1.304 122.392 121.223 -0.226 0.000 2.375 276 L HA 0.221 4.561 4.340 0.001 0.000 0.268 276 L C 0.539 177.263 176.870 -0.244 0.000 1.058 276 L CA -0.820 53.840 54.840 -0.300 0.000 0.803 276 L CB 0.735 42.631 42.059 -0.272 0.000 1.212 276 L HN 0.307 nan 8.230 nan 0.000 0.451 277 D N 0.442 120.668 120.400 -0.291 0.000 2.737 277 D HA -0.154 4.486 4.640 0.001 0.000 0.233 277 D C 0.010 176.267 176.300 -0.073 0.000 1.155 277 D CA 0.815 54.687 54.000 -0.213 0.000 0.667 277 D CB -0.661 40.008 40.800 -0.218 0.000 1.060 277 D HN 0.496 nan 8.370 nan 0.000 0.427 278 Q N 0.239 120.009 119.800 -0.050 0.000 2.337 278 Q HA 0.047 4.387 4.340 0.001 0.000 0.270 278 Q C 1.795 177.961 176.000 0.277 0.000 1.002 278 Q CA 0.384 56.250 55.803 0.105 0.000 0.888 278 Q CB 0.775 29.564 28.738 0.084 0.000 1.222 278 Q HN 0.606 nan 8.270 nan 0.000 0.400 279 E N 0.914 121.278 120.200 0.274 0.000 2.140 279 E HA 0.034 4.385 4.350 0.001 0.000 0.191 279 E C -0.271 176.450 176.600 0.202 0.000 0.973 279 E CA 0.595 57.129 56.400 0.223 0.000 0.829 279 E CB 0.434 30.261 29.700 0.213 0.000 0.781 279 E HN 0.398 nan 8.360 nan 0.000 0.466 280 T N 0.316 115.037 114.554 0.278 0.000 2.923 280 T HA 0.465 4.815 4.350 0.001 0.000 0.311 280 T C -1.819 173.048 174.700 0.278 0.000 1.183 280 T CA -0.809 61.349 62.100 0.097 0.000 1.020 280 T CB 1.288 70.149 68.868 -0.011 0.000 1.165 280 T HN 0.412 nan 8.240 nan 0.000 0.482 281 W N 1.561 122.860 121.300 -0.001 0.000 3.031 281 W HA 0.829 5.489 4.660 0.001 0.000 0.337 281 W C -1.823 174.684 176.519 -0.020 0.000 1.187 281 W CA -1.298 56.041 57.345 -0.009 0.000 1.166 281 W CB 0.987 30.446 29.460 -0.002 0.000 1.437 281 W HN 0.462 nan 8.180 nan 0.000 0.551 282 L N 3.870 125.190 121.223 0.160 0.000 2.265 282 L HA 0.534 4.875 4.340 0.001 0.000 0.289 282 L C -0.907 176.021 176.870 0.096 0.000 1.033 282 L CA -0.996 53.875 54.840 0.052 0.000 0.814 282 L CB 0.769 42.855 42.059 0.044 0.000 1.203 282 L HN 0.670 nan 8.230 nan 0.000 0.423 283 I N 7.629 128.221 120.570 0.038 0.000 2.330 283 I HA 0.271 4.441 4.170 0.001 0.000 0.286 283 I C -2.079 174.064 176.117 0.044 0.000 1.025 283 I CA -1.866 59.476 61.300 0.069 0.000 1.197 283 I CB 1.642 39.672 38.000 0.049 0.000 1.358 283 I HN 0.400 nan 8.210 nan 0.000 0.467 284 P HA 0.029 nan 4.420 nan 0.000 0.269 284 P C 0.356 177.691 177.300 0.058 0.000 1.209 284 P CA -0.141 62.988 63.100 0.048 0.000 0.776 284 P CB 0.541 32.269 31.700 0.047 0.000 0.876 285 G N 1.495 110.325 108.800 0.051 0.000 2.353 285 G HA2 0.314 4.275 3.960 0.001 0.000 0.239 285 G HA3 0.314 4.275 3.960 0.001 0.000 0.239 285 G C 0.917 175.864 174.900 0.079 0.000 1.295 285 G CA 0.296 45.430 45.100 0.057 0.000 0.884 285 G HN 0.905 nan 8.290 nan 0.000 0.537 286 G N 0.971 109.831 108.800 0.101 0.000 2.132 286 G HA2 -0.067 3.893 3.960 0.001 0.000 0.228 286 G HA3 -0.067 3.893 3.960 0.001 0.000 0.228 286 G C 0.249 175.300 174.900 0.251 0.000 1.000 286 G CA 0.483 45.703 45.100 0.199 0.000 0.693 286 G HN 1.276 nan 8.290 nan 0.000 0.515 287 T N -0.766 113.884 114.554 0.160 0.000 2.883 287 T HA 0.841 5.191 4.350 0.001 0.000 0.301 287 T C -0.236 174.530 174.700 0.110 0.000 1.158 287 T CA 0.145 62.326 62.100 0.136 0.000 1.007 287 T CB 2.204 71.125 68.868 0.087 0.000 1.186 287 T HN 1.577 nan 8.240 nan 0.000 0.499 288 A N 0.593 123.451 122.820 0.064 0.000 2.365 288 A HA 0.946 5.267 4.320 0.001 0.000 0.318 288 A C 0.051 177.667 177.584 0.054 0.000 1.091 288 A CA -0.589 51.493 52.037 0.075 0.000 0.763 288 A CB 1.436 20.447 19.000 0.017 0.000 1.248 288 A HN 1.129 nan 8.150 nan 0.000 0.442 289 G N -0.536 108.360 108.800 0.161 0.000 2.630 289 G HA2 0.824 4.785 3.960 0.001 0.000 0.296 289 G HA3 0.824 4.785 3.960 0.001 0.000 0.296 289 G C -0.790 174.268 174.900 0.264 0.000 1.285 289 G CA -0.107 45.112 45.100 0.198 0.000 0.958 289 G HN 1.744 nan 8.290 nan 0.000 0.479 290 A N -0.837 122.167 122.820 0.308 0.000 2.455 290 A HA 0.899 5.220 4.320 0.001 0.000 0.300 290 A C -0.418 177.392 177.584 0.378 0.000 1.040 290 A CA -0.070 52.189 52.037 0.371 0.000 0.697 290 A CB 1.634 20.875 19.000 0.402 0.000 1.265 290 A HN 2.086 nan 8.150 nan 0.000 0.407 291 A N 1.428 124.422 122.820 0.289 0.000 2.356 291 A HA 0.749 5.070 4.320 0.001 0.000 0.310 291 A C -1.321 176.424 177.584 0.268 0.000 1.075 291 A CA -0.379 51.723 52.037 0.109 0.000 0.746 291 A CB 0.714 19.668 19.000 -0.077 0.000 1.221 291 A HN 1.390 nan 8.150 nan 0.000 0.443 292 F N 2.837 122.876 119.950 0.148 0.000 2.427 292 F HA 0.688 5.215 4.527 0.001 0.000 0.346 292 F C -1.135 174.776 175.800 0.186 0.000 1.120 292 F CA -0.651 57.480 58.000 0.219 0.000 1.033 292 F CB 1.187 40.393 39.000 0.343 0.000 1.126 292 F HN 0.591 nan 8.300 nan 0.000 0.462 293 Y N 3.518 123.734 120.300 -0.140 0.000 2.504 293 Y HA 0.468 5.019 4.550 0.001 0.000 0.344 293 Y C -1.128 174.562 175.900 -0.350 0.000 1.023 293 Y CA -0.934 57.043 58.100 -0.204 0.000 1.020 293 Y CB 2.019 40.234 38.460 -0.407 0.000 1.282 293 Y HN 0.518 nan 8.280 nan 0.000 0.454 294 T N 7.103 121.123 114.554 -0.890 0.000 2.770 294 T HA 0.376 4.726 4.350 0.001 0.000 0.297 294 T C -0.694 173.379 174.700 -1.045 0.000 0.997 294 T CA -0.269 61.436 62.100 -0.659 0.000 0.949 294 T CB -0.347 68.367 68.868 -0.255 0.000 0.941 294 T HN 0.356 nan 8.240 nan 0.000 0.457 295 F N 2.513 122.132 119.950 -0.552 0.000 2.563 295 F HA 0.220 4.748 4.527 0.001 0.000 0.363 295 F C 1.860 177.545 175.800 -0.191 0.000 1.123 295 F CA 0.087 57.890 58.000 -0.329 0.000 1.307 295 F CB 0.636 39.531 39.000 -0.175 0.000 1.115 295 F HN 0.459 nan 8.300 nan 0.000 0.592 296 R N 0.479 121.044 120.500 0.108 0.000 2.541 296 R HA 0.179 4.520 4.340 0.001 0.000 0.332 296 R C -0.557 175.770 176.300 0.044 0.000 0.951 296 R CA -0.143 55.981 56.100 0.040 0.000 1.136 296 R CB 0.800 31.084 30.300 -0.025 0.000 1.449 296 R HN 0.521 nan 8.270 nan 0.000 0.531 297 Q N 1.019 120.934 119.800 0.192 0.000 2.331 297 Q HA 0.406 4.746 4.340 0.001 0.000 0.272 297 Q C -2.660 173.544 176.000 0.341 0.000 1.062 297 Q CA -1.953 53.903 55.803 0.089 0.000 0.806 297 Q CB 3.198 31.896 28.738 -0.066 0.000 1.312 297 Q HN -0.067 nan 8.270 nan 0.000 0.431 298 P HA 0.549 nan 4.420 nan 0.000 0.282 298 P C 0.036 177.575 177.300 0.397 0.000 1.287 298 P CA 0.206 63.508 63.100 0.335 0.000 0.792 298 P CB 1.051 32.911 31.700 0.268 0.000 1.163 299 G N -1.906 107.074 108.800 0.299 0.000 2.422 299 G HA2 -0.042 3.918 3.960 0.001 0.000 0.607 299 G HA3 -0.042 3.918 3.960 0.001 0.000 0.607 299 G C -1.297 173.748 174.900 0.242 0.000 1.270 299 G CA -0.571 44.659 45.100 0.217 0.000 0.992 299 G HN 0.439 nan 8.290 nan 0.000 0.499 300 V N 0.866 120.856 119.914 0.127 0.000 2.498 300 V HA 0.629 4.750 4.120 0.001 0.000 0.279 300 V C -0.283 175.888 176.094 0.129 0.000 1.048 300 V CA -0.131 62.261 62.300 0.152 0.000 0.967 300 V CB 0.859 32.692 31.823 0.017 0.000 0.988 300 V HN 0.624 nan 8.190 nan 0.000 0.473 301 Y N 1.856 122.266 120.300 0.184 0.000 2.524 301 Y HA 0.762 5.312 4.550 0.001 0.000 0.344 301 Y C 0.286 176.353 175.900 0.278 0.000 1.012 301 Y CA -0.875 57.378 58.100 0.255 0.000 1.068 301 Y CB 2.071 40.750 38.460 0.365 0.000 1.249 301 Y HN 0.668 nan 8.280 nan 0.000 0.468 302 A N 1.839 124.937 122.820 0.463 0.000 2.331 302 A HA 0.582 4.903 4.320 0.001 0.000 0.320 302 A C -2.176 175.730 177.584 0.537 0.000 1.138 302 A CA -0.609 51.715 52.037 0.478 0.000 0.790 302 A CB 0.391 19.626 19.000 0.391 0.000 1.206 302 A HN 0.666 nan 8.150 nan 0.000 0.470 303 Y N 3.309 123.859 120.300 0.418 0.000 2.331 303 Y HA 0.550 5.100 4.550 0.001 0.000 0.338 303 Y C -0.163 175.951 175.900 0.357 0.000 0.976 303 Y CA -0.453 57.867 58.100 0.367 0.000 1.137 303 Y CB 1.405 40.082 38.460 0.362 0.000 1.172 303 Y HN 0.927 nan 8.280 nan 0.000 0.478 304 V N 3.180 123.015 119.914 -0.132 0.000 3.181 304 V HA 0.554 4.675 4.120 0.001 0.000 0.308 304 V C -1.207 174.779 176.094 -0.180 0.000 1.214 304 V CA -1.232 61.006 62.300 -0.104 0.000 1.053 304 V CB 2.004 33.658 31.823 -0.283 0.000 1.069 304 V HN 0.804 nan 8.190 nan 0.000 0.441 305 N N 1.117 119.747 118.700 -0.116 0.000 2.408 305 N HA 0.170 4.911 4.740 0.001 0.000 0.257 305 N C 0.363 175.765 175.510 -0.180 0.000 1.064 305 N CA -0.001 52.974 53.050 -0.125 0.000 0.952 305 N CB 0.378 38.807 38.487 -0.098 0.000 1.093 305 N HN 0.957 nan 8.380 nan 0.000 0.490 306 H N 3.082 122.027 119.070 -0.207 0.000 2.611 306 H HA -0.003 4.554 4.556 0.001 0.000 0.283 306 H C -0.443 174.809 175.328 -0.127 0.000 1.075 306 H CA 0.275 56.217 56.048 -0.176 0.000 1.184 306 H CB -0.295 29.347 29.762 -0.201 0.000 1.294 306 H HN 0.627 nan 8.280 nan 0.000 0.619 307 N N 0.716 119.377 118.700 -0.066 0.000 2.500 307 N HA 0.053 4.793 4.740 0.001 0.000 0.236 307 N C 1.132 176.576 175.510 -0.109 0.000 1.022 307 N CA -0.339 52.686 53.050 -0.042 0.000 0.935 307 N CB 0.492 38.950 38.487 -0.049 0.000 1.147 307 N HN 0.171 nan 8.380 nan 0.000 0.512 308 L N 3.204 124.367 121.223 -0.099 0.000 2.263 308 L HA -0.197 4.144 4.340 0.001 0.000 0.216 308 L C 1.693 178.572 176.870 0.015 0.000 1.111 308 L CA 0.946 55.757 54.840 -0.049 0.000 0.773 308 L CB -0.351 41.717 42.059 0.015 0.000 0.906 308 L HN 0.736 nan 8.230 nan 0.000 0.439 309 I N -0.441 120.115 120.570 -0.022 0.000 2.233 309 I HA -0.205 3.966 4.170 0.001 0.000 0.243 309 I C 2.383 178.456 176.117 -0.075 0.000 1.093 309 I CA 1.118 62.404 61.300 -0.023 0.000 1.380 309 I CB -0.243 37.741 38.000 -0.027 0.000 1.067 309 I HN 0.246 nan 8.210 nan 0.000 0.413 310 E N 1.167 121.301 120.200 -0.109 0.000 2.153 310 E HA -0.189 4.162 4.350 0.001 0.000 0.194 310 E C 2.249 178.700 176.600 -0.248 0.000 0.988 310 E CA 1.248 57.556 56.400 -0.155 0.000 0.811 310 E CB -0.106 29.511 29.700 -0.138 0.000 0.746 310 E HN 0.517 nan 8.360 nan 0.000 0.466 311 A N 0.936 123.566 122.820 -0.318 0.000 1.832 311 A HA -0.082 4.239 4.320 0.001 0.000 0.214 311 A C 1.681 178.911 177.584 -0.590 0.000 1.204 311 A CA 0.947 52.643 52.037 -0.568 0.000 0.606 311 A CB -0.643 17.880 19.000 -0.796 0.000 0.849 311 A HN 0.164 nan 8.150 nan 0.000 0.445 312 F N -0.291 119.571 119.950 -0.146 0.000 2.780 312 F HA 0.152 4.679 4.527 0.001 0.000 0.299 312 F C 2.214 177.955 175.800 -0.099 0.000 1.146 312 F CA 0.710 58.644 58.000 -0.110 0.000 1.428 312 F CB 0.272 39.216 39.000 -0.092 0.000 1.115 312 F HN 0.192 nan 8.300 nan 0.000 0.583 313 E N -0.533 119.670 120.200 0.005 0.000 2.357 313 E HA 0.234 4.585 4.350 0.001 0.000 0.202 313 E C 2.094 178.642 176.600 -0.088 0.000 0.855 313 E CA 0.449 56.834 56.400 -0.025 0.000 1.048 313 E CB -0.072 29.613 29.700 -0.025 0.000 1.037 313 E HN 0.293 nan 8.360 nan 0.000 0.499 314 L N -0.471 120.675 121.223 -0.128 0.000 2.509 314 L HA 0.254 4.594 4.340 0.001 0.000 0.222 314 L C 1.311 178.079 176.870 -0.170 0.000 1.123 314 L CA 0.754 55.498 54.840 -0.159 0.000 0.856 314 L CB 0.184 42.150 42.059 -0.154 0.000 0.985 314 L HN 0.296 nan 8.230 nan 0.000 0.456 315 G N -0.013 108.656 108.800 -0.219 0.000 2.192 315 G HA2 -0.209 3.752 3.960 0.001 0.000 0.193 315 G HA3 -0.209 3.752 3.960 0.001 0.000 0.193 315 G C 0.475 175.079 174.900 -0.495 0.000 0.999 315 G CA -0.128 44.810 45.100 -0.270 0.000 0.659 315 G HN 0.349 nan 8.290 nan 0.000 0.503 316 A N 0.243 122.697 122.820 -0.610 0.000 3.063 316 A HA 0.844 5.164 4.320 0.001 0.000 0.263 316 A C 0.725 177.607 177.584 -1.170 0.000 1.736 316 A CA 1.327 52.712 52.037 -1.087 0.000 1.408 316 A CB -0.796 17.803 19.000 -0.668 0.000 1.108 316 A HN 2.125 nan 8.150 nan 0.000 0.621 317 A N 0.280 122.488 122.820 -1.020 0.000 2.540 317 A HA 0.796 5.116 4.320 0.001 0.000 0.297 317 A C -0.070 177.459 177.584 -0.091 0.000 1.056 317 A CA 0.104 51.880 52.037 -0.435 0.000 0.700 317 A CB 0.967 19.646 19.000 -0.536 0.000 1.280 317 A HN 1.493 nan 8.150 nan 0.000 0.398 318 G N -0.022 108.940 108.800 0.270 0.000 2.798 318 G HA2 0.725 4.686 3.960 0.001 0.000 0.286 318 G HA3 0.725 4.686 3.960 0.001 0.000 0.286 318 G C -1.193 173.901 174.900 0.323 0.000 1.389 318 G CA -0.541 44.668 45.100 0.181 0.000 0.894 318 G HN 0.847 nan 8.290 nan 0.000 0.488 319 H N -1.480 117.637 119.070 0.077 0.000 2.797 319 H HA 0.559 5.115 4.556 0.001 0.000 0.372 319 H C -1.519 173.802 175.328 -0.011 0.000 1.168 319 H CA -0.571 55.551 56.048 0.124 0.000 1.163 319 H CB 2.864 32.696 29.762 0.117 0.000 1.778 319 H HN 0.272 nan 8.280 nan 0.000 0.551 320 F N 1.259 121.363 119.950 0.258 0.000 2.507 320 F HA 0.352 4.879 4.527 0.001 0.000 0.325 320 F C -0.384 175.496 175.800 0.133 0.000 1.116 320 F CA -0.713 57.353 58.000 0.110 0.000 0.930 320 F CB 1.733 40.779 39.000 0.076 0.000 1.146 320 F HN 0.206 nan 8.300 nan 0.000 0.447 321 K N 3.812 124.362 120.400 0.249 0.000 2.394 321 K HA 0.638 4.959 4.320 0.001 0.000 0.260 321 K C -1.432 175.243 176.600 0.126 0.000 0.967 321 K CA -0.678 55.721 56.287 0.186 0.000 0.855 321 K CB 2.185 34.760 32.500 0.125 0.000 1.101 321 K HN 0.294 nan 8.250 nan 0.000 0.433 322 V N 2.610 122.600 119.914 0.128 0.000 2.448 322 V HA 0.280 4.400 4.120 0.001 0.000 0.295 322 V C 0.374 176.520 176.094 0.086 0.000 1.025 322 V CA -0.842 61.467 62.300 0.014 0.000 0.859 322 V CB 1.572 33.341 31.823 -0.091 0.000 0.988 322 V HN 0.893 nan 8.190 nan 0.000 0.431 323 T N 1.273 115.859 114.554 0.053 0.000 2.902 323 T HA 0.908 5.259 4.350 0.001 0.000 0.280 323 T C 0.276 175.025 174.700 0.083 0.000 0.992 323 T CA 0.158 62.303 62.100 0.075 0.000 1.015 323 T CB 1.746 70.649 68.868 0.058 0.000 1.044 323 T HN 1.788 nan 8.240 nan 0.000 0.520 324 G N 0.404 109.260 108.800 0.094 0.000 2.334 324 G HA2 0.166 4.127 3.960 0.001 0.000 0.315 324 G HA3 0.166 4.127 3.960 0.001 0.000 0.315 324 G C -1.566 173.407 174.900 0.121 0.000 1.284 324 G CA -1.031 44.126 45.100 0.094 0.000 0.985 324 G HN 0.866 nan 8.290 nan 0.000 0.504 325 E N -0.055 120.210 120.200 0.109 0.000 2.249 325 E HA 0.240 4.591 4.350 0.001 0.000 0.280 325 E C -0.258 176.440 176.600 0.163 0.000 1.016 325 E CA -0.695 55.786 56.400 0.135 0.000 0.830 325 E CB 1.787 31.544 29.700 0.094 0.000 1.081 325 E HN 0.506 nan 8.360 nan 0.000 0.395 326 W N 3.884 125.217 121.300 0.054 0.000 2.181 326 W HA 0.051 4.711 4.660 0.001 0.000 0.335 326 W C -0.358 176.193 176.519 0.053 0.000 1.310 326 W CA -0.005 57.374 57.345 0.057 0.000 1.226 326 W CB 0.785 30.271 29.460 0.044 0.000 1.155 326 W HN 0.422 nan 8.180 nan 0.000 0.565 327 N N 4.445 122.665 118.700 -0.799 0.000 2.558 327 N HA 0.021 4.762 4.740 0.001 0.000 0.242 327 N C 0.322 175.554 175.510 -0.463 0.000 0.979 327 N CA -0.065 52.710 53.050 -0.459 0.000 0.931 327 N CB 0.532 38.802 38.487 -0.362 0.000 1.122 327 N HN 0.375 nan 8.380 nan 0.000 0.508 328 D N 1.634 122.017 120.400 -0.029 0.000 2.310 328 D HA -0.146 4.494 4.640 0.001 0.000 0.212 328 D C 0.840 177.186 176.300 0.075 0.000 0.965 328 D CA 0.820 54.926 54.000 0.177 0.000 0.879 328 D CB 0.436 41.377 40.800 0.236 0.000 0.921 328 D HN 0.660 nan 8.370 nan 0.000 0.510 329 D N 0.339 120.739 120.400 0.001 0.000 2.123 329 D HA -0.069 4.572 4.640 0.001 0.000 0.200 329 D C 2.267 178.560 176.300 -0.012 0.000 0.976 329 D CA 0.609 54.609 54.000 0.001 0.000 0.831 329 D CB 0.010 40.803 40.800 -0.013 0.000 0.974 329 D HN 0.094 nan 8.370 nan 0.000 0.469 330 L N -0.945 120.237 121.223 -0.069 0.000 2.056 330 L HA 0.053 4.393 4.340 0.001 0.000 0.207 330 L C 1.176 178.038 176.870 -0.014 0.000 1.078 330 L CA 0.551 55.352 54.840 -0.066 0.000 0.749 330 L CB -0.113 41.862 42.059 -0.140 0.000 0.901 330 L HN 0.235 nan 8.230 nan 0.000 0.433 331 M N -1.561 118.043 119.600 0.006 0.000 2.426 331 M HA 0.338 4.818 4.480 0.001 0.000 0.289 331 M C -1.518 175.011 176.300 0.382 0.000 1.168 331 M CA -0.192 55.214 55.300 0.177 0.000 0.933 331 M CB 2.476 35.217 32.600 0.236 0.000 1.750 331 M HN -0.215 nan 8.290 nan 0.000 0.494 332 T N 1.366 116.102 114.554 0.304 0.000 2.977 332 T HA 0.321 4.671 4.350 0.001 0.000 0.345 332 T C -1.792 172.991 174.700 0.139 0.000 1.562 332 T CA -0.383 61.884 62.100 0.279 0.000 1.090 332 T CB 1.786 70.793 68.868 0.232 0.000 1.383 332 T HN 0.714 nan 8.240 nan 0.000 0.484 333 S N 2.687 118.431 115.700 0.072 0.000 2.474 333 S HA 0.510 4.981 4.470 0.001 0.000 0.276 333 S C 0.027 174.644 174.600 0.028 0.000 1.227 333 S CA -0.503 57.713 58.200 0.028 0.000 1.050 333 S CB 0.029 63.216 63.200 -0.022 0.000 0.939 333 S HN 0.578 nan 8.310 nan 0.000 0.490 334 V N 7.313 127.245 119.914 0.030 0.000 2.455 334 V HA 0.341 4.461 4.120 0.001 0.000 0.273 334 V C 0.502 176.604 176.094 0.014 0.000 1.045 334 V CA -0.102 62.214 62.300 0.027 0.000 0.976 334 V CB 0.415 32.255 31.823 0.028 0.000 0.993 334 V HN 0.750 nan 8.190 nan 0.000 0.475 335 V N 0.000 119.921 119.914 0.012 0.000 2.409 335 V HA 0.000 4.121 4.120 0.001 0.000 0.244 335 V CA 0.000 62.303 62.300 0.005 0.000 1.235 335 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 335 V HN 0.000 nan 8.190 nan 0.000 0.556