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 2z0l_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.748 176.600 0.246 0.000 1.382 2 E CA 0.000 56.495 56.400 0.159 0.000 0.976 2 E CB 0.000 29.756 29.700 0.093 0.000 0.812 3 T N 2.563 117.204 114.554 0.145 0.000 2.761 3 T HA 0.198 4.548 4.350 0.000 0.000 0.296 3 T C 1.187 175.920 174.700 0.054 0.000 0.934 3 T CA 0.386 62.496 62.100 0.017 0.000 1.091 3 T CB 1.047 69.848 68.868 -0.112 0.000 0.896 3 T HN 0.659 nan 8.240 nan 0.000 0.515 4 T N 0.765 115.365 114.554 0.076 0.000 2.939 4 T HA 0.064 4.414 4.350 0.000 0.000 0.254 4 T C 0.469 175.210 174.700 0.069 0.000 1.041 4 T CA 0.163 62.325 62.100 0.104 0.000 1.142 4 T CB 0.198 69.127 68.868 0.102 0.000 0.874 4 T HN 0.632 nan 8.240 nan 0.000 0.452 5 Q N 0.291 120.125 119.800 0.056 0.000 2.391 5 Q HA 0.520 4.860 4.340 0.000 0.000 0.279 5 Q C -1.810 174.158 176.000 -0.053 0.000 1.028 5 Q CA -0.686 55.017 55.803 -0.167 0.000 0.836 5 Q CB 1.662 30.223 28.738 -0.295 0.000 1.414 5 Q HN 0.087 nan 8.270 nan 0.000 0.397 6 T N 2.069 116.456 114.554 -0.277 0.000 2.824 6 T HA 0.623 4.973 4.350 0.000 0.000 0.282 6 T C -1.112 173.578 174.700 -0.016 0.000 0.993 6 T CA -0.551 61.496 62.100 -0.088 0.000 0.967 6 T CB 0.957 69.803 68.868 -0.037 0.000 0.960 6 T HN 0.486 nan 8.240 nan 0.000 0.441 7 L N 3.467 124.808 121.223 0.197 0.000 2.438 7 L HA 0.745 5.085 4.340 0.000 0.000 0.270 7 L C -0.822 176.088 176.870 0.067 0.000 0.972 7 L CA -0.540 54.480 54.840 0.299 0.000 0.831 7 L CB 1.649 44.016 42.059 0.514 0.000 1.273 7 L HN 0.628 nan 8.230 nan 0.000 0.405 8 R N 3.745 124.202 120.500 -0.071 0.000 2.628 8 R HA 0.662 5.002 4.340 0.000 0.000 0.288 8 R C -1.602 174.555 176.300 -0.239 0.000 0.980 8 R CA -0.519 55.542 56.100 -0.066 0.000 0.891 8 R CB 1.292 31.594 30.300 0.002 0.000 1.188 8 R HN 0.539 nan 8.270 nan 0.000 0.450 9 F N 1.803 121.770 119.950 0.028 0.000 2.403 9 F HA 0.446 4.973 4.527 0.000 0.000 0.326 9 F C 0.694 176.499 175.800 0.008 0.000 1.081 9 F CA -0.528 57.482 58.000 0.017 0.000 1.041 9 F CB 1.067 40.061 39.000 -0.010 0.000 1.234 9 F HN 0.241 nan 8.300 nan 0.000 0.503 10 K N 0.101 120.618 120.400 0.195 0.000 2.219 10 K HA 0.194 4.514 4.320 0.000 0.000 0.258 10 K C -0.198 176.462 176.600 0.101 0.000 1.008 10 K CA -0.392 55.963 56.287 0.112 0.000 0.928 10 K CB 0.223 32.777 32.500 0.091 0.000 0.983 10 K HN 0.544 nan 8.250 nan 0.000 0.484 11 T N 4.114 118.705 114.554 0.063 0.000 2.800 11 T HA -0.063 4.287 4.350 0.000 0.000 0.283 11 T C 0.369 175.093 174.700 0.040 0.000 0.999 11 T CA 0.392 62.518 62.100 0.042 0.000 1.176 11 T CB -0.014 68.874 68.868 0.033 0.000 0.973 11 T HN 0.525 nan 8.240 nan 0.000 0.519 12 K N 0.174 120.587 120.400 0.021 0.000 3.193 12 K HA -0.304 4.016 4.320 0.000 0.000 0.294 12 K C 1.562 178.181 176.600 0.031 0.000 1.185 12 K CA 0.853 57.150 56.287 0.016 0.000 0.866 12 K CB -1.936 30.579 32.500 0.025 0.000 1.227 12 K HN 0.806 nan 8.250 nan 0.000 0.467 13 A N 0.896 123.746 122.820 0.050 0.000 1.845 13 A HA -0.102 4.218 4.320 0.000 0.000 0.215 13 A C 2.170 179.784 177.584 0.050 0.000 1.195 13 A CA 1.673 53.755 52.037 0.075 0.000 0.616 13 A CB -0.339 18.751 19.000 0.149 0.000 0.832 13 A HN 0.302 nan 8.150 nan 0.000 0.443 14 L N -0.740 120.460 121.223 -0.038 0.000 2.465 14 L HA -0.062 4.278 4.340 0.000 0.000 0.224 14 L C 2.768 179.674 176.870 0.058 0.000 1.145 14 L CA 0.554 55.356 54.840 -0.062 0.000 0.834 14 L CB -0.460 41.325 42.059 -0.458 0.000 0.944 14 L HN 0.457 nan 8.230 nan 0.000 0.451 15 A N 0.269 123.104 122.820 0.025 0.000 2.014 15 A HA -0.078 4.242 4.320 0.000 0.000 0.218 15 A C 2.222 179.865 177.584 0.098 0.000 1.163 15 A CA 1.259 53.329 52.037 0.055 0.000 0.652 15 A CB -0.521 18.494 19.000 0.024 0.000 0.808 15 A HN 0.306 nan 8.150 nan 0.000 0.449 16 V N -2.508 117.463 119.914 0.095 0.000 3.141 16 V HA 0.002 4.122 4.120 0.000 0.000 0.265 16 V C 1.665 177.832 176.094 0.122 0.000 1.126 16 V CA 1.435 63.790 62.300 0.092 0.000 1.141 16 V CB -0.830 31.036 31.823 0.071 0.000 0.743 16 V HN 0.436 nan 8.190 nan 0.000 0.492 17 L N 0.339 121.676 121.223 0.189 0.000 2.607 17 L HA 0.168 4.508 4.340 0.000 0.000 0.228 17 L C 2.596 179.639 176.870 0.288 0.000 1.123 17 L CA 0.766 55.752 54.840 0.242 0.000 0.890 17 L CB -0.236 42.019 42.059 0.327 0.000 1.103 17 L HN 0.378 nan 8.230 nan 0.000 0.468 18 S N 1.117 116.961 115.700 0.239 0.000 2.368 18 S HA -0.274 4.196 4.470 0.000 0.000 0.226 18 S C 2.025 176.745 174.600 0.201 0.000 1.044 18 S CA 1.877 60.207 58.200 0.217 0.000 1.062 18 S CB 0.046 63.334 63.200 0.147 0.000 0.931 18 S HN 0.428 nan 8.310 nan 0.000 0.440 19 K N -0.320 120.172 120.400 0.154 0.000 2.097 19 K HA -0.018 4.302 4.320 0.000 0.000 0.205 19 K C 2.453 179.141 176.600 0.148 0.000 1.050 19 K CA 1.333 57.696 56.287 0.127 0.000 0.938 19 K CB -0.429 32.120 32.500 0.083 0.000 0.718 19 K HN 0.452 nan 8.250 nan 0.000 0.442 20 C N 0.126 119.533 119.300 0.177 0.000 2.413 20 C HA -0.161 4.299 4.460 0.000 0.000 0.276 20 C C 2.487 177.623 174.990 0.244 0.000 1.236 20 C CA 0.486 59.642 59.018 0.229 0.000 1.735 20 C CB -0.840 27.053 27.740 0.255 0.000 2.031 20 C HN 0.464 nan 8.230 nan 0.000 0.474 21 Y N 2.120 122.445 120.300 0.042 0.000 2.181 21 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 21 Y C 2.212 177.991 175.900 -0.202 0.000 1.146 21 Y CA 2.024 59.877 58.100 -0.411 0.000 1.164 21 Y CB -0.463 37.725 38.460 -0.454 0.000 0.982 21 Y HN 0.352 nan 8.280 nan 0.000 0.515 22 D N -1.170 119.286 120.400 0.093 0.000 2.149 22 D HA -0.236 4.404 4.640 0.000 0.000 0.198 22 D C 1.919 178.208 176.300 -0.019 0.000 0.990 22 D CA 1.888 55.920 54.000 0.053 0.000 0.839 22 D CB -0.510 40.355 40.800 0.108 0.000 0.948 22 D HN 0.527 nan 8.370 nan 0.000 0.460 23 H N 0.622 119.650 119.070 -0.070 0.000 2.353 23 H HA 0.018 4.574 4.556 0.000 0.000 0.300 23 H C 1.657 176.922 175.328 -0.104 0.000 1.090 23 H CA 2.086 58.099 56.048 -0.059 0.000 1.327 23 H CB -0.048 29.703 29.762 -0.018 0.000 1.383 23 H HN 0.065 nan 8.280 nan 0.000 0.508 24 A N 0.201 122.869 122.820 -0.254 0.000 2.218 24 A HA -0.016 4.304 4.320 0.000 0.000 0.209 24 A C 2.209 179.516 177.584 -0.463 0.000 1.168 24 A CA 0.697 52.528 52.037 -0.344 0.000 0.804 24 A CB -0.508 18.295 19.000 -0.328 0.000 0.834 24 A HN 0.670 nan 8.150 nan 0.000 0.482 25 Q N 0.061 119.518 119.800 -0.572 0.000 2.084 25 Q HA -0.296 4.044 4.340 0.000 0.000 0.215 25 Q C 1.816 177.633 176.000 -0.305 0.000 1.020 25 Q CA 2.929 58.425 55.803 -0.512 0.000 0.887 25 Q CB -0.566 28.028 28.738 -0.241 0.000 0.975 25 Q HN 0.532 nan 8.270 nan 0.000 0.413 26 T N -0.496 113.905 114.554 -0.256 0.000 2.759 26 T HA -0.180 4.170 4.350 0.000 0.000 0.269 26 T C 1.240 175.751 174.700 -0.316 0.000 1.042 26 T CA 1.843 63.778 62.100 -0.275 0.000 1.140 26 T CB -0.368 68.295 68.868 -0.342 0.000 0.864 26 T HN 0.526 nan 8.240 nan 0.000 0.455 27 H N 0.213 119.163 119.070 -0.201 0.000 2.436 27 H HA 0.261 4.817 4.556 0.000 0.000 0.294 27 H C 2.011 177.245 175.328 -0.156 0.000 1.048 27 H CA 0.674 56.625 56.048 -0.161 0.000 1.353 27 H CB -0.164 29.502 29.762 -0.161 0.000 1.414 27 H HN 0.213 nan 8.280 nan 0.000 0.536 28 L N 0.486 121.638 121.223 -0.119 0.000 2.395 28 L HA -0.072 4.268 4.340 0.000 0.000 0.218 28 L C 2.337 179.168 176.870 -0.064 0.000 1.130 28 L CA 0.644 55.400 54.840 -0.141 0.000 0.826 28 L CB -0.222 41.620 42.059 -0.361 0.000 0.941 28 L HN 0.227 nan 8.230 nan 0.000 0.451 29 K N 1.157 121.514 120.400 -0.072 0.000 2.020 29 K HA -0.182 4.138 4.320 0.000 0.000 0.212 29 K C 1.817 178.413 176.600 -0.006 0.000 1.050 29 K CA 1.766 58.039 56.287 -0.023 0.000 0.929 29 K CB -0.325 32.148 32.500 -0.045 0.000 0.714 29 K HN 0.336 nan 8.250 nan 0.000 0.443 30 G N -0.348 108.441 108.800 -0.018 0.000 3.026 30 G HA2 0.104 4.064 3.960 0.000 0.000 0.208 30 G HA3 0.104 4.064 3.960 0.000 0.000 0.208 30 G C 0.562 175.465 174.900 0.005 0.000 1.169 30 G CA 0.300 45.397 45.100 -0.004 0.000 0.788 30 G HN 0.463 nan 8.290 nan 0.000 0.533 31 G N -0.427 108.374 108.800 0.002 0.000 2.666 31 G HA2 0.530 4.490 3.960 0.000 0.000 0.207 31 G HA3 0.530 4.490 3.960 0.000 0.000 0.207 31 G C -0.420 174.476 174.900 -0.007 0.000 1.481 31 G CA 0.474 45.575 45.100 0.001 0.000 1.071 31 G HN 0.910 nan 8.290 nan 0.000 0.572 32 V N -2.731 117.166 119.914 -0.029 0.000 3.114 32 V HA 0.724 4.844 4.120 0.000 0.000 0.308 32 V C -0.736 175.266 176.094 -0.153 0.000 1.168 32 V CA -1.170 61.077 62.300 -0.090 0.000 1.015 32 V CB 1.681 33.455 31.823 -0.082 0.000 1.050 32 V HN 0.570 nan 8.190 nan 0.000 0.433 33 L N 2.583 123.572 121.223 -0.389 0.000 2.307 33 L HA 0.696 5.036 4.340 0.000 0.000 0.282 33 L C -0.215 176.373 176.870 -0.470 0.000 1.051 33 L CA -0.181 54.383 54.840 -0.461 0.000 0.804 33 L CB 1.579 43.145 42.059 -0.821 0.000 1.197 33 L HN 0.912 nan 8.230 nan 0.000 0.431 34 Q N 2.137 121.845 119.800 -0.153 0.000 2.289 34 Q HA 0.475 4.816 4.340 0.000 0.000 0.270 34 Q C -1.896 174.146 176.000 0.070 0.000 1.038 34 Q CA -0.592 55.188 55.803 -0.039 0.000 0.812 34 Q CB 2.936 31.661 28.738 -0.023 0.000 1.300 34 Q HN 0.406 nan 8.270 nan 0.000 0.427 35 V N 4.188 124.166 119.914 0.107 0.000 2.370 35 V HA 0.293 4.413 4.120 0.000 0.000 0.283 35 V C -0.110 175.985 176.094 0.001 0.000 1.023 35 V CA -0.839 61.517 62.300 0.093 0.000 0.857 35 V CB 1.456 33.369 31.823 0.151 0.000 0.985 35 V HN 0.688 nan 8.190 nan 0.000 0.443 36 N N 4.545 123.230 118.700 -0.025 0.000 2.406 36 N HA 0.207 4.947 4.740 0.000 0.000 0.251 36 N C 0.208 175.656 175.510 -0.105 0.000 1.069 36 N CA -0.288 52.737 53.050 -0.040 0.000 0.947 36 N CB 1.594 40.065 38.487 -0.027 0.000 1.111 36 N HN 0.482 nan 8.380 nan 0.000 0.497 37 L N 3.925 125.112 121.223 -0.060 0.000 2.416 37 L HA 0.119 4.459 4.340 0.000 0.000 0.216 37 L C 1.992 178.872 176.870 0.017 0.000 1.098 37 L CA 0.223 55.035 54.840 -0.048 0.000 0.840 37 L CB -0.577 41.537 42.059 0.092 0.000 0.981 37 L HN 0.477 nan 8.230 nan 0.000 0.462 38 L N 0.023 121.262 121.223 0.026 0.000 2.450 38 L HA -0.154 4.186 4.340 0.000 0.000 0.225 38 L C 1.581 178.509 176.870 0.095 0.000 1.145 38 L CA 1.541 56.410 54.840 0.049 0.000 0.801 38 L CB -0.471 41.593 42.059 0.008 0.000 0.924 38 L HN 0.413 nan 8.230 nan 0.000 0.447 39 S N -4.051 111.706 115.700 0.095 0.000 2.751 39 S HA 0.212 4.682 4.470 0.000 0.000 0.247 39 S C 1.140 175.824 174.600 0.139 0.000 1.103 39 S CA -0.057 58.278 58.200 0.225 0.000 1.090 39 S CB -0.238 63.006 63.200 0.072 0.000 0.928 39 S HN -0.005 nan 8.310 nan 0.000 0.502 40 V N 2.204 122.145 119.914 0.045 0.000 2.295 40 V HA -0.080 4.040 4.120 0.000 0.000 0.246 40 V C 1.372 177.390 176.094 -0.127 0.000 1.049 40 V CA 1.527 63.751 62.300 -0.126 0.000 1.024 40 V CB -0.487 31.330 31.823 -0.010 0.000 0.648 40 V HN 0.657 nan 8.190 nan 0.000 0.447 41 N N -0.522 118.035 118.700 -0.237 0.000 2.455 41 N HA 0.152 4.892 4.740 0.000 0.000 0.258 41 N C -0.719 174.336 175.510 -0.759 0.000 1.158 41 N CA 0.166 52.948 53.050 -0.446 0.000 0.893 41 N CB 0.330 38.527 38.487 -0.482 0.000 1.173 41 N HN 0.605 nan 8.380 nan 0.000 0.503 42 Y N -1.374 118.905 120.300 -0.034 0.000 2.720 42 Y HA 0.369 4.919 4.550 0.000 0.000 0.264 42 Y C 1.354 177.231 175.900 -0.037 0.000 0.989 42 Y CA -0.548 57.535 58.100 -0.028 0.000 1.100 42 Y CB 0.915 39.360 38.460 -0.025 0.000 1.196 42 Y HN 0.145 nan 8.280 nan 0.000 0.631 43 G N -0.818 107.996 108.800 0.024 0.000 2.612 43 G HA2 0.206 4.166 3.960 0.000 0.000 0.200 43 G HA3 0.206 4.166 3.960 0.000 0.000 0.200 43 G C 0.394 175.266 174.900 -0.047 0.000 1.053 43 G CA -0.232 44.870 45.100 0.003 0.000 0.707 43 G HN 1.236 nan 8.290 nan 0.000 0.497 44 G N -0.647 108.099 108.800 -0.089 0.000 2.361 44 G HA2 0.486 4.446 3.960 0.000 0.000 0.331 44 G HA3 0.486 4.446 3.960 0.000 0.000 0.331 44 G C -3.367 171.353 174.900 -0.301 0.000 1.324 44 G CA 0.083 45.064 45.100 -0.199 0.000 0.984 44 G HN 0.591 nan 8.290 nan 0.000 0.586 45 P HA 0.462 nan 4.420 nan 0.000 0.272 45 P C -0.494 176.634 177.300 -0.287 0.000 1.223 45 P CA 0.028 62.745 63.100 -0.639 0.000 0.784 45 P CB 0.476 31.446 31.700 -1.218 0.000 0.923 46 R N 1.735 122.132 120.500 -0.171 0.000 2.468 46 R HA 0.397 4.737 4.340 0.000 0.000 0.302 46 R C -0.953 175.384 176.300 0.063 0.000 1.041 46 R CA -0.975 55.112 56.100 -0.021 0.000 0.899 46 R CB 1.018 31.309 30.300 -0.015 0.000 1.167 46 R HN 0.377 nan 8.270 nan 0.000 0.483 47 L N 2.564 123.898 121.223 0.186 0.000 2.326 47 L HA 0.702 5.042 4.340 0.000 0.000 0.278 47 L C -0.795 176.220 176.870 0.242 0.000 1.092 47 L CA 0.265 55.261 54.840 0.260 0.000 0.810 47 L CB 1.358 43.670 42.059 0.422 0.000 1.153 47 L HN 0.757 nan 8.230 nan 0.000 0.439 48 A N 4.188 127.134 122.820 0.210 0.000 2.547 48 A HA 0.844 5.164 4.320 0.000 0.000 0.297 48 A C -1.026 176.681 177.584 0.206 0.000 1.056 48 A CA -0.259 51.907 52.037 0.216 0.000 0.688 48 A CB 1.159 20.232 19.000 0.121 0.000 1.282 48 A HN 1.173 nan 8.150 nan 0.000 0.400 49 A N 1.159 124.150 122.820 0.285 0.000 2.320 49 A HA 0.622 4.942 4.320 0.000 0.000 0.287 49 A C -0.469 177.185 177.584 0.117 0.000 1.181 49 A CA -0.257 51.892 52.037 0.187 0.000 0.831 49 A CB 0.126 19.226 19.000 0.167 0.000 1.102 49 A HN 1.357 nan 8.150 nan 0.000 0.513 50 V N 1.892 121.836 119.914 0.051 0.000 2.531 50 V HA 0.808 4.928 4.120 0.000 0.000 0.301 50 V C 0.329 176.434 176.094 0.019 0.000 1.034 50 V CA 0.284 62.605 62.300 0.035 0.000 0.865 50 V CB 1.139 32.978 31.823 0.026 0.000 0.995 50 V HN 1.414 nan 8.190 nan 0.000 0.424 51 A N 4.259 127.091 122.820 0.021 0.000 2.568 51 A HA 0.720 5.040 4.320 0.000 0.000 0.291 51 A C -0.965 176.638 177.584 0.032 0.000 1.159 51 A CA -0.883 51.166 52.037 0.021 0.000 0.679 51 A CB 1.316 20.323 19.000 0.012 0.000 1.285 51 A HN 0.746 nan 8.150 nan 0.000 0.428 52 N N -0.594 118.130 118.700 0.039 0.000 2.508 52 N HA 0.607 5.347 4.740 0.000 0.000 0.285 52 N C -0.506 175.032 175.510 0.047 0.000 1.144 52 N CA 0.070 53.151 53.050 0.052 0.000 0.978 52 N CB 1.624 40.141 38.487 0.050 0.000 1.180 52 N HN 0.928 nan 8.380 nan 0.000 0.484 53 A N 1.044 123.882 122.820 0.030 0.000 2.385 53 A HA 0.742 5.062 4.320 0.000 0.000 0.290 53 A C 0.438 178.024 177.584 0.003 0.000 1.094 53 A CA -0.040 51.997 52.037 -0.000 0.000 0.729 53 A CB 0.470 19.401 19.000 -0.114 0.000 1.194 53 A HN 0.896 nan 8.150 nan 0.000 0.442 54 G N 1.565 110.375 108.800 0.016 0.000 2.569 54 G HA2 -0.186 3.774 3.960 0.000 0.000 0.259 54 G HA3 -0.186 3.774 3.960 0.000 0.000 0.259 54 G C 0.818 175.711 174.900 -0.012 0.000 1.263 54 G CA 0.536 45.628 45.100 -0.013 0.000 0.928 54 G HN 1.329 nan 8.290 nan 0.000 0.572 55 T N 0.831 115.353 114.554 -0.054 0.000 3.043 55 T HA 0.469 4.819 4.350 0.000 0.000 0.263 55 T C 1.147 175.857 174.700 0.016 0.000 1.094 55 T CA 2.086 64.162 62.100 -0.040 0.000 1.127 55 T CB 0.081 68.878 68.868 -0.118 0.000 0.905 55 T HN 1.902 nan 8.240 nan 0.000 0.490 56 A N 0.938 123.778 122.820 0.034 0.000 3.422 56 A HA 0.661 4.981 4.320 0.000 0.000 0.271 56 A C 0.125 177.877 177.584 0.280 0.000 1.104 56 A CA -0.417 51.735 52.037 0.192 0.000 0.899 56 A CB 0.286 19.417 19.000 0.218 0.000 1.309 56 A HN 0.364 nan 8.150 nan 0.000 0.580 57 G N -0.160 108.785 108.800 0.241 0.000 2.733 57 G HA2 0.607 4.567 3.960 0.000 0.000 0.297 57 G HA3 0.607 4.567 3.960 0.000 0.000 0.297 57 G C -1.897 173.086 174.900 0.139 0.000 1.422 57 G CA -0.587 44.565 45.100 0.087 0.000 0.942 57 G HN 0.861 nan 8.290 nan 0.000 0.510 58 L N 2.256 123.488 121.223 0.014 0.000 2.343 58 L HA 0.653 4.993 4.340 0.000 0.000 0.278 58 L C -0.385 176.462 176.870 -0.037 0.000 0.996 58 L CA -0.792 54.093 54.840 0.075 0.000 0.831 58 L CB 1.125 43.317 42.059 0.222 0.000 1.232 58 L HN 0.470 nan 8.230 nan 0.000 0.413 59 I N 3.073 123.630 120.570 -0.022 0.000 2.472 59 I HA 0.383 4.553 4.170 0.000 0.000 0.290 59 I C 0.290 176.408 176.117 0.001 0.000 1.016 59 I CA -0.237 61.040 61.300 -0.038 0.000 1.348 59 I CB 1.519 39.491 38.000 -0.046 0.000 1.417 59 I HN 0.626 nan 8.210 nan 0.000 0.521 60 S N 5.995 121.698 115.700 0.004 0.000 2.746 60 S HA 0.352 4.822 4.470 0.000 0.000 0.273 60 S C -0.838 173.794 174.600 0.053 0.000 1.172 60 S CA -0.517 57.701 58.200 0.030 0.000 1.116 60 S CB 0.240 63.438 63.200 -0.004 0.000 1.057 60 S HN 0.424 nan 8.310 nan 0.000 0.483 61 F N 4.697 124.612 119.950 -0.058 0.000 2.451 61 F HA 0.447 4.974 4.527 0.000 0.000 0.356 61 F C 0.268 176.047 175.800 -0.035 0.000 1.178 61 F CA -0.326 57.624 58.000 -0.085 0.000 1.210 61 F CB 0.133 39.049 39.000 -0.140 0.000 1.504 61 F HN 0.588 nan 8.300 nan 0.000 0.598 62 E N 3.855 123.956 120.200 -0.165 0.000 2.204 62 E HA 0.469 4.819 4.350 0.000 0.000 0.276 62 E C -1.310 175.228 176.600 -0.104 0.000 0.974 62 E CA -0.831 55.533 56.400 -0.061 0.000 0.815 62 E CB 1.658 31.343 29.700 -0.024 0.000 1.119 62 E HN 0.332 nan 8.360 nan 0.000 0.393 63 V N 3.572 123.520 119.914 0.057 0.000 2.407 63 V HA 0.161 4.281 4.120 0.000 0.000 0.278 63 V C 0.016 176.168 176.094 0.096 0.000 1.037 63 V CA -0.676 61.686 62.300 0.103 0.000 0.900 63 V CB 1.321 33.300 31.823 0.260 0.000 0.983 63 V HN 0.706 nan 8.190 nan 0.000 0.459 64 S N 6.726 122.460 115.700 0.057 0.000 2.568 64 S HA 0.106 4.576 4.470 0.000 0.000 0.282 64 S C -1.584 173.059 174.600 0.072 0.000 1.338 64 S CA -0.499 57.728 58.200 0.045 0.000 1.045 64 S CB 0.648 63.865 63.200 0.028 0.000 0.873 64 S HN 0.649 nan 8.310 nan 0.000 0.516 65 P HA -0.036 nan 4.420 nan 0.000 0.228 65 P C 0.093 177.404 177.300 0.019 0.000 1.151 65 P CA 0.771 63.873 63.100 0.003 0.000 0.770 65 P CB -0.049 31.628 31.700 -0.038 0.000 0.786 66 D N -0.179 120.244 120.400 0.039 0.000 2.221 66 D HA -0.145 4.495 4.640 0.000 0.000 0.204 66 D C 1.933 178.277 176.300 0.072 0.000 0.982 66 D CA 1.219 55.245 54.000 0.044 0.000 0.857 66 D CB -0.467 40.359 40.800 0.043 0.000 0.934 66 D HN 0.126 nan 8.370 nan 0.000 0.475 67 A N 0.425 123.321 122.820 0.126 0.000 2.119 67 A HA 0.074 4.394 4.320 0.000 0.000 0.216 67 A C 1.052 178.767 177.584 0.218 0.000 1.152 67 A CA 0.111 52.281 52.037 0.221 0.000 0.708 67 A CB -0.060 19.140 19.000 0.333 0.000 0.805 67 A HN 0.066 nan 8.150 nan 0.000 0.460 68 V N -0.525 119.409 119.914 0.033 0.000 2.715 68 V HA 0.329 4.449 4.120 0.000 0.000 0.299 68 V C 1.355 177.400 176.094 -0.080 0.000 1.054 68 V CA 0.562 62.743 62.300 -0.198 0.000 1.077 68 V CB 1.169 32.846 31.823 -0.243 0.000 0.972 68 V HN 0.421 nan 8.190 nan 0.000 0.484 69 A N 3.376 126.137 122.820 -0.097 0.000 2.127 69 A HA 0.396 4.716 4.320 0.000 0.000 0.204 69 A C 0.641 178.220 177.584 -0.008 0.000 1.243 69 A CA 0.218 52.243 52.037 -0.020 0.000 0.887 69 A CB 0.333 19.337 19.000 0.007 0.000 0.933 69 A HN 0.797 nan 8.150 nan 0.000 0.479 70 E N -1.211 118.981 120.200 -0.012 0.000 2.388 70 E HA 0.353 4.703 4.350 0.000 0.000 0.289 70 E C -2.074 174.594 176.600 0.114 0.000 0.944 70 E CA -0.643 55.779 56.400 0.036 0.000 0.792 70 E CB 1.337 31.046 29.700 0.016 0.000 1.239 70 E HN 0.426 nan 8.360 nan 0.000 0.412 71 W N 5.018 126.259 121.300 -0.098 0.000 2.819 71 W HA 0.524 5.184 4.660 -0.000 0.000 0.337 71 W C -1.658 174.797 176.519 -0.108 0.000 1.077 71 W CA -0.473 56.810 57.345 -0.103 0.000 1.226 71 W CB 2.062 31.459 29.460 -0.103 0.000 1.419 71 W HN 0.565 nan 8.180 nan 0.000 0.502 72 Q N 4.240 123.431 119.800 -1.015 0.000 2.280 72 Q HA 0.122 4.462 4.340 0.000 0.000 0.259 72 Q C -0.908 174.243 176.000 -1.415 0.000 0.964 72 Q CA -0.599 54.598 55.803 -1.010 0.000 0.844 72 Q CB 2.311 30.677 28.738 -0.620 0.000 1.334 72 Q HN 0.300 nan 8.270 nan 0.000 0.423 73 N N 1.821 119.847 118.700 -1.124 0.000 2.511 73 N HA 0.168 4.908 4.740 0.000 0.000 0.249 73 N C -0.233 174.929 175.510 -0.579 0.000 0.971 73 N CA -0.106 52.480 53.050 -0.773 0.000 0.938 73 N CB 0.685 38.941 38.487 -0.385 0.000 1.131 73 N HN 0.668 nan 8.380 nan 0.000 0.505 74 H N 1.221 120.169 119.070 -0.204 0.000 2.539 74 H HA 0.146 4.702 4.556 0.000 0.000 0.267 74 H C -0.014 175.271 175.328 -0.072 0.000 0.982 74 H CA 0.319 56.295 56.048 -0.120 0.000 1.146 74 H CB 0.953 30.655 29.762 -0.100 0.000 1.382 74 H HN 0.539 nan 8.280 nan 0.000 0.577 75 Q N 1.074 120.871 119.800 -0.003 0.000 2.193 75 Q HA 0.269 4.609 4.340 0.000 0.000 0.246 75 Q C 0.173 176.168 176.000 -0.010 0.000 0.959 75 Q CA -0.706 55.101 55.803 0.007 0.000 0.904 75 Q CB 1.549 30.290 28.738 0.004 0.000 1.238 75 Q HN 0.136 nan 8.270 nan 0.000 0.469 76 S N 0.728 116.427 115.700 -0.002 0.000 2.549 76 S HA 0.055 4.525 4.470 0.000 0.000 0.283 76 S C -2.025 172.573 174.600 -0.003 0.000 1.320 76 S CA -1.085 57.113 58.200 -0.004 0.000 1.058 76 S CB 0.539 63.738 63.200 -0.001 0.000 0.882 76 S HN 0.414 nan 8.310 nan 0.000 0.498 77 P HA -0.265 nan 4.420 nan 0.000 0.219 77 P C 1.279 178.585 177.300 0.009 0.000 1.153 77 P CA 1.848 64.954 63.100 0.010 0.000 0.865 77 P CB -0.079 31.629 31.700 0.012 0.000 0.788 78 E N -0.757 119.444 120.200 0.002 0.000 2.274 78 E HA -0.130 4.220 4.350 0.000 0.000 0.194 78 E C 1.750 178.340 176.600 -0.016 0.000 0.996 78 E CA 0.748 57.146 56.400 -0.004 0.000 0.840 78 E CB -0.541 29.157 29.700 -0.004 0.000 0.772 78 E HN 0.396 nan 8.360 nan 0.000 0.491 79 E N 1.256 121.446 120.200 -0.017 0.000 2.102 79 E HA 0.106 4.456 4.350 0.000 0.000 0.190 79 E C 0.705 177.278 176.600 -0.044 0.000 0.971 79 E CA 0.223 56.605 56.400 -0.031 0.000 0.821 79 E CB 0.176 29.864 29.700 -0.018 0.000 0.777 79 E HN 0.205 nan 8.360 nan 0.000 0.460 80 A N 2.950 125.757 122.820 -0.022 0.000 2.561 80 A HA 0.105 4.425 4.320 0.000 0.000 0.234 80 A C -2.223 175.341 177.584 -0.032 0.000 1.055 80 A CA -0.754 51.275 52.037 -0.015 0.000 0.756 80 A CB -0.257 18.755 19.000 0.020 0.000 0.986 80 A HN -0.049 nan 8.150 nan 0.000 0.505 81 P HA 0.422 nan 4.420 nan 0.000 0.279 81 P C 0.680 177.991 177.300 0.019 0.000 1.276 81 P CA 0.219 63.281 63.100 -0.064 0.000 0.801 81 P CB 0.903 32.549 31.700 -0.090 0.000 1.127 82 A N 0.092 122.929 122.820 0.029 0.000 2.016 82 A HA 0.423 4.743 4.320 0.000 0.000 0.217 82 A C 0.857 178.475 177.584 0.057 0.000 1.162 82 A CA 1.640 53.703 52.037 0.042 0.000 0.662 82 A CB -0.769 18.251 19.000 0.032 0.000 0.812 82 A HN 0.658 nan 8.150 nan 0.000 0.450 83 A N -1.385 121.497 122.820 0.103 0.000 2.594 83 A HA 0.544 4.864 4.320 0.000 0.000 0.296 83 A C -0.707 176.978 177.584 0.168 0.000 1.056 83 A CA 0.039 52.132 52.037 0.093 0.000 0.693 83 A CB 0.531 19.569 19.000 0.063 0.000 1.278 83 A HN 1.231 nan 8.150 nan 0.000 0.408 84 V N -0.547 119.395 119.914 0.046 0.000 2.919 84 V HA 1.017 5.137 4.120 0.000 0.000 0.316 84 V C -0.087 176.029 176.094 0.036 0.000 1.077 84 V CA -0.239 62.063 62.300 0.004 0.000 0.977 84 V CB 1.442 33.181 31.823 -0.141 0.000 1.039 84 V HN 2.012 nan 8.190 nan 0.000 0.441 85 S N 2.000 117.727 115.700 0.045 0.000 2.548 85 S HA 0.782 5.252 4.470 0.000 0.000 0.278 85 S C -1.065 173.637 174.600 0.169 0.000 1.150 85 S CA -0.821 57.419 58.200 0.067 0.000 0.907 85 S CB 1.018 64.182 63.200 -0.059 0.000 1.108 85 S HN 1.532 nan 8.310 nan 0.000 0.459 86 F N 0.193 120.196 119.950 0.089 0.000 2.575 86 F HA 0.849 5.376 4.527 -0.000 0.000 0.330 86 F C 0.209 176.055 175.800 0.078 0.000 1.056 86 F CA -1.569 56.480 58.000 0.083 0.000 0.964 86 F CB 1.197 40.274 39.000 0.127 0.000 1.258 86 F HN 0.830 nan 8.300 nan 0.000 0.484 87 R N 0.923 121.537 120.500 0.191 0.000 2.441 87 R HA 0.280 4.620 4.340 0.000 0.000 0.284 87 R C 0.108 176.468 176.300 0.101 0.000 1.070 87 R CA -0.453 55.696 56.100 0.081 0.000 1.047 87 R CB 0.731 31.088 30.300 0.094 0.000 1.016 87 R HN 0.813 nan 8.270 nan 0.000 0.477 88 N N 1.610 120.324 118.700 0.024 0.000 2.094 88 N HA -0.174 4.566 4.740 0.000 0.000 0.191 88 N C 0.115 175.674 175.510 0.082 0.000 1.023 88 N CA 1.063 54.142 53.050 0.050 0.000 0.857 88 N CB -0.091 38.422 38.487 0.043 0.000 1.013 88 N HN 0.588 nan 8.380 nan 0.000 0.426 89 L N 1.390 122.655 121.223 0.071 0.000 2.295 89 L HA 0.464 4.804 4.340 0.000 0.000 0.288 89 L C -0.067 176.857 176.870 0.090 0.000 1.079 89 L CA -0.595 54.281 54.840 0.061 0.000 0.830 89 L CB -0.177 41.907 42.059 0.041 0.000 1.200 89 L HN 0.176 nan 8.230 nan 0.000 0.438 90 A N 4.528 127.403 122.820 0.091 0.000 2.492 90 A HA 0.010 4.330 4.320 0.000 0.000 0.236 90 A C -0.392 177.276 177.584 0.139 0.000 1.078 90 A CA -0.122 51.997 52.037 0.137 0.000 0.773 90 A CB -0.306 18.757 19.000 0.106 0.000 1.023 90 A HN 0.716 nan 8.150 nan 0.000 0.504 91 Y N 1.438 121.792 120.300 0.090 0.000 2.805 91 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 91 Y C 1.506 177.444 175.900 0.062 0.000 1.241 91 Y CA 1.294 59.440 58.100 0.076 0.000 1.546 91 Y CB -0.174 38.334 38.460 0.081 0.000 1.248 91 Y HN 1.610 nan 8.280 nan 0.000 0.559 92 G N 6.116 114.457 108.800 -0.764 0.000 3.781 92 G HA2 -0.439 3.521 3.960 0.000 0.000 0.224 92 G HA3 -0.439 3.521 3.960 0.000 0.000 0.224 92 G C 0.747 175.480 174.900 -0.277 0.000 1.335 92 G CA 0.773 45.465 45.100 -0.680 0.000 1.052 92 G HN 1.066 nan 8.290 nan 0.000 0.598 93 R N 0.280 120.671 120.500 -0.182 0.000 2.890 93 R HA 0.280 4.620 4.340 0.000 0.000 0.271 93 R C 0.653 176.929 176.300 -0.039 0.000 0.983 93 R CA 1.190 57.251 56.100 -0.065 0.000 1.145 93 R CB -0.390 29.916 30.300 0.010 0.000 1.050 93 R HN 0.277 nan 8.270 nan 0.000 0.465 94 T N -0.891 113.653 114.554 -0.015 0.000 3.105 94 T HA 0.147 4.497 4.350 0.000 0.000 0.253 94 T C -0.004 174.699 174.700 0.006 0.000 1.047 94 T CA -0.240 61.855 62.100 -0.008 0.000 0.944 94 T CB -0.051 68.813 68.868 -0.007 0.000 1.016 94 T HN 0.514 nan 8.240 nan 0.000 0.544 95 C N 2.342 121.649 119.300 0.012 0.000 2.303 95 C HA 0.634 5.094 4.460 0.000 0.000 0.326 95 C C 0.534 175.517 174.990 -0.010 0.000 1.285 95 C CA -1.325 57.698 59.018 0.009 0.000 1.675 95 C CB 0.432 28.188 27.740 0.028 0.000 2.289 95 C HN 0.218 nan 8.230 nan 0.000 0.512 96 V N 5.595 125.511 119.914 0.003 0.000 2.408 96 V HA 0.086 4.206 4.120 0.000 0.000 0.267 96 V C 1.216 177.301 176.094 -0.014 0.000 1.047 96 V CA 0.091 62.403 62.300 0.019 0.000 0.937 96 V CB 0.740 32.599 31.823 0.060 0.000 0.999 96 V HN 0.864 nan 8.190 nan 0.000 0.472 97 L N 4.152 125.358 121.223 -0.028 0.000 2.013 97 L HA -0.139 4.201 4.340 0.000 0.000 0.212 97 L C 2.566 179.397 176.870 -0.065 0.000 1.073 97 L CA 2.069 56.870 54.840 -0.065 0.000 0.753 97 L CB -0.667 41.418 42.059 0.043 0.000 0.890 97 L HN 0.846 nan 8.230 nan 0.000 0.432 98 G N -0.351 108.439 108.800 -0.016 0.000 2.469 98 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 98 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 98 G C 1.743 176.269 174.900 -0.623 0.000 1.136 98 G CA 0.530 45.531 45.100 -0.165 0.000 0.759 98 G HN 0.150 nan 8.290 nan 0.000 0.562 99 K N 0.428 120.642 120.400 -0.310 0.000 2.025 99 K HA -0.044 4.276 4.320 0.000 0.000 0.207 99 K C 2.515 179.035 176.600 -0.133 0.000 1.049 99 K CA 1.070 57.241 56.287 -0.193 0.000 0.933 99 K CB -0.211 32.313 32.500 0.039 0.000 0.714 99 K HN 0.334 nan 8.250 nan 0.000 0.438 100 E N 1.058 121.205 120.200 -0.088 0.000 2.047 100 E HA -0.121 4.229 4.350 0.000 0.000 0.191 100 E C 2.285 178.823 176.600 -0.103 0.000 0.987 100 E CA 0.452 56.840 56.400 -0.019 0.000 0.799 100 E CB -0.477 29.237 29.700 0.023 0.000 0.752 100 E HN 0.216 nan 8.360 nan 0.000 0.449 101 L N -0.012 121.084 121.223 -0.211 0.000 1.970 101 L HA -0.157 4.183 4.340 0.000 0.000 0.212 101 L C 1.791 178.344 176.870 -0.527 0.000 1.071 101 L CA 1.364 55.973 54.840 -0.384 0.000 0.751 101 L CB -0.196 41.577 42.059 -0.477 0.000 0.889 101 L HN 0.043 nan 8.230 nan 0.000 0.432 102 F N 0.260 120.007 119.950 -0.339 0.000 2.695 102 F HA 0.147 4.674 4.527 -0.000 0.000 0.301 102 F C 1.494 177.206 175.800 -0.147 0.000 1.182 102 F CA -0.231 57.615 58.000 -0.256 0.000 1.412 102 F CB -0.863 37.939 39.000 -0.330 0.000 1.056 102 F HN -0.005 nan 8.300 nan 0.000 0.522 103 G N 0.068 108.844 108.800 -0.041 0.000 2.554 103 G HA2 0.175 4.135 3.960 0.000 0.000 0.238 103 G HA3 0.175 4.135 3.960 0.000 0.000 0.238 103 G C 0.917 175.844 174.900 0.046 0.000 1.259 103 G CA 0.065 45.186 45.100 0.035 0.000 0.843 103 G HN 0.340 nan 8.290 nan 0.000 0.582 104 S N 0.062 115.811 115.700 0.082 0.000 2.558 104 S HA 0.230 4.700 4.470 0.000 0.000 0.217 104 S C 1.688 176.333 174.600 0.075 0.000 0.975 104 S CA 0.703 58.947 58.200 0.075 0.000 0.912 104 S CB 0.466 63.714 63.200 0.080 0.000 0.776 104 S HN 0.971 nan 8.310 nan 0.000 0.526 105 A N 0.869 123.759 122.820 0.116 0.000 2.465 105 A HA 0.601 4.921 4.320 0.000 0.000 0.255 105 A C 0.307 177.959 177.584 0.113 0.000 1.274 105 A CA -0.312 51.824 52.037 0.164 0.000 0.920 105 A CB 0.126 19.282 19.000 0.260 0.000 1.033 105 A HN 0.332 nan 8.150 nan 0.000 0.516 106 V N 1.399 121.272 119.914 -0.070 0.000 2.385 106 V HA 0.110 4.230 4.120 0.000 0.000 0.269 106 V C 1.007 177.007 176.094 -0.157 0.000 1.043 106 V CA -0.227 61.892 62.300 -0.300 0.000 0.906 106 V CB 0.966 32.565 31.823 -0.374 0.000 0.995 106 V HN 0.527 nan 8.190 nan 0.000 0.467 107 E N 2.594 122.716 120.200 -0.129 0.000 2.046 107 E HA -0.020 4.330 4.350 0.000 0.000 0.190 107 E C 0.213 176.783 176.600 -0.050 0.000 0.982 107 E CA 0.910 57.279 56.400 -0.051 0.000 0.800 107 E CB 0.322 30.012 29.700 -0.016 0.000 0.756 107 E HN 0.620 nan 8.360 nan 0.000 0.449 108 Q N -0.573 119.179 119.800 -0.081 0.000 2.292 108 Q HA 0.589 4.929 4.340 0.000 0.000 0.270 108 Q C -1.133 174.821 176.000 -0.076 0.000 1.024 108 Q CA -0.437 55.342 55.803 -0.041 0.000 0.768 108 Q CB 2.302 31.031 28.738 -0.014 0.000 1.250 108 Q HN 0.024 nan 8.270 nan 0.000 0.447 109 A N 1.770 124.577 122.820 -0.022 0.000 2.350 109 A HA 0.907 5.227 4.320 0.000 0.000 0.324 109 A C -0.475 177.202 177.584 0.154 0.000 1.118 109 A CA -0.464 51.551 52.037 -0.037 0.000 0.783 109 A CB 1.174 20.059 19.000 -0.191 0.000 1.236 109 A HN 0.797 nan 8.150 nan 0.000 0.457 110 S N 0.457 116.219 115.700 0.103 0.000 2.547 110 S HA 0.748 5.218 4.470 0.000 0.000 0.270 110 S C -1.482 173.160 174.600 0.069 0.000 1.150 110 S CA -0.698 57.589 58.200 0.145 0.000 0.850 110 S CB 0.765 63.998 63.200 0.056 0.000 1.118 110 S HN 0.643 nan 8.310 nan 0.000 0.461 111 L N 1.053 122.327 121.223 0.084 0.000 2.370 111 L HA 0.677 5.017 4.340 0.000 0.000 0.266 111 L C -0.389 176.360 176.870 -0.203 0.000 1.002 111 L CA -0.321 54.469 54.840 -0.084 0.000 0.818 111 L CB 2.011 44.087 42.059 0.027 0.000 1.325 111 L HN 0.800 nan 8.230 nan 0.000 0.418 112 Q N 1.992 121.505 119.800 -0.479 0.000 2.285 112 Q HA 0.565 4.905 4.340 0.000 0.000 0.269 112 Q C -1.713 173.740 176.000 -0.911 0.000 1.030 112 Q CA -0.464 55.020 55.803 -0.533 0.000 0.788 112 Q CB 2.499 31.004 28.738 -0.388 0.000 1.266 112 Q HN 0.355 nan 8.270 nan 0.000 0.438 113 F N 1.914 121.611 119.950 -0.422 0.000 2.436 113 F HA 0.513 5.040 4.527 0.000 0.000 0.340 113 F C -0.369 175.176 175.800 -0.426 0.000 1.113 113 F CA -0.452 57.386 58.000 -0.270 0.000 1.022 113 F CB 0.802 39.785 39.000 -0.029 0.000 1.128 113 F HN 0.435 nan 8.300 nan 0.000 0.466 114 Y N 0.954 121.423 120.300 0.281 0.000 2.659 114 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 114 Y C -0.115 175.954 175.900 0.282 0.000 1.064 114 Y CA -1.232 57.021 58.100 0.255 0.000 1.141 114 Y CB 1.947 40.550 38.460 0.238 0.000 1.316 114 Y HN 0.408 nan 8.280 nan 0.000 0.509 115 K N 0.446 121.112 120.400 0.444 0.000 2.579 115 K HA 0.461 4.781 4.320 0.000 0.000 0.284 115 K C -1.599 175.171 176.600 0.283 0.000 0.990 115 K CA -0.880 55.587 56.287 0.300 0.000 0.880 115 K CB 1.964 34.570 32.500 0.177 0.000 1.488 115 K HN 0.773 nan 8.250 nan 0.000 0.425 116 R N 1.735 122.374 120.500 0.232 0.000 2.410 116 R HA 0.209 4.549 4.340 0.000 0.000 0.288 116 R C -1.882 174.484 176.300 0.109 0.000 1.051 116 R CA -1.840 54.361 56.100 0.169 0.000 1.021 116 R CB 0.788 31.184 30.300 0.160 0.000 1.032 116 R HN 0.348 nan 8.270 nan 0.000 0.481 117 P HA -0.252 nan 4.420 nan 0.000 0.217 117 P C 0.081 177.409 177.300 0.047 0.000 1.148 117 P CA 1.574 64.709 63.100 0.058 0.000 0.834 117 P CB 0.222 31.947 31.700 0.043 0.000 0.783 118 Q N -1.201 118.628 119.800 0.048 0.000 2.298 118 Q HA 0.447 4.787 4.340 0.000 0.000 0.181 118 Q C 0.562 176.588 176.000 0.043 0.000 1.004 118 Q CA -0.857 54.969 55.803 0.039 0.000 1.050 118 Q CB -0.540 28.219 28.738 0.035 0.000 1.254 118 Q HN -0.061 nan 8.270 nan 0.000 0.531 119 G N -0.921 107.900 108.800 0.034 0.000 2.548 119 G HA2 0.233 4.193 3.960 0.000 0.000 0.243 119 G HA3 0.233 4.193 3.960 0.000 0.000 0.243 119 G C 0.399 175.322 174.900 0.039 0.000 0.801 119 G CA 0.430 45.549 45.100 0.032 0.000 0.977 119 G HN 1.229 nan 8.290 nan 0.000 0.363 120 G N 0.263 109.080 108.800 0.029 0.000 3.313 120 G HA2 0.288 4.248 3.960 0.000 0.000 0.659 120 G HA3 0.288 4.248 3.960 0.000 0.000 0.659 120 G C 0.370 175.282 174.900 0.021 0.000 1.286 120 G CA 0.419 45.536 45.100 0.027 0.000 1.077 120 G HN 1.656 nan 8.290 nan 0.000 0.551 121 S N 1.331 117.031 115.700 0.000 0.000 2.486 121 S HA 0.275 4.745 4.470 0.000 0.000 0.220 121 S C 1.236 175.821 174.600 -0.025 0.000 1.011 121 S CA 0.985 59.177 58.200 -0.014 0.000 0.921 121 S CB 0.079 63.259 63.200 -0.034 0.000 0.785 121 S HN 0.709 nan 8.310 nan 0.000 0.517 122 R N 0.822 121.304 120.500 -0.030 0.000 2.873 122 R HA 0.539 4.879 4.340 0.000 0.000 0.264 122 R C -2.946 173.399 176.300 0.074 0.000 1.026 122 R CA -2.508 53.571 56.100 -0.034 0.000 1.002 122 R CB 0.670 30.838 30.300 -0.220 0.000 1.174 122 R HN 0.089 nan 8.270 nan 0.000 0.488 123 P HA -0.066 nan 4.420 nan 0.000 0.265 123 P C -0.434 176.950 177.300 0.140 0.000 1.187 123 P CA 0.565 63.781 63.100 0.193 0.000 0.766 123 P CB 0.541 32.390 31.700 0.250 0.000 0.820 124 E N 1.005 121.184 120.200 -0.035 0.000 2.453 124 E HA 0.163 4.513 4.350 0.000 0.000 0.211 124 E C -0.153 175.935 176.600 -0.854 0.000 0.897 124 E CA 0.304 56.402 56.400 -0.503 0.000 1.063 124 E CB 0.264 29.472 29.700 -0.820 0.000 1.080 124 E HN 0.397 nan 8.360 nan 0.000 0.512 125 F N -0.405 119.681 119.950 0.226 0.000 2.664 125 F HA 0.524 5.051 4.527 0.000 0.000 0.317 125 F C -0.526 175.369 175.800 0.157 0.000 1.108 125 F CA -1.348 56.759 58.000 0.178 0.000 0.957 125 F CB 1.567 40.662 39.000 0.157 0.000 1.365 125 F HN -0.334 nan 8.300 nan 0.000 0.475 126 V N 1.373 121.377 119.914 0.151 0.000 2.876 126 V HA 0.647 4.767 4.120 0.000 0.000 0.312 126 V C -1.607 174.362 176.094 -0.208 0.000 1.085 126 V CA -0.751 61.352 62.300 -0.328 0.000 0.945 126 V CB 2.144 33.508 31.823 -0.765 0.000 1.017 126 V HN 0.779 nan 8.190 nan 0.000 0.428 127 K N 5.522 125.778 120.400 -0.240 0.000 2.616 127 K HA 0.588 4.908 4.320 0.000 0.000 0.241 127 K C -1.808 174.697 176.600 -0.158 0.000 0.961 127 K CA -0.625 55.619 56.287 -0.071 0.000 0.942 127 K CB 1.129 33.736 32.500 0.178 0.000 1.153 127 K HN 0.591 nan 8.250 nan 0.000 0.452 128 L N 2.894 124.038 121.223 -0.132 0.000 2.350 128 L HA 0.494 4.834 4.340 0.000 0.000 0.275 128 L C 0.716 177.553 176.870 -0.055 0.000 1.099 128 L CA 0.006 54.799 54.840 -0.078 0.000 0.808 128 L CB 1.401 43.454 42.059 -0.011 0.000 1.149 128 L HN 0.804 nan 8.230 nan 0.000 0.442 132 Y N 1.170 121.485 120.300 0.025 0.000 2.334 132 Y HA 0.122 4.672 4.550 0.000 0.000 0.325 132 Y C 1.638 177.550 175.900 0.020 0.000 1.308 132 Y CA -0.377 57.735 58.100 0.020 0.000 1.389 132 Y CB 0.482 38.955 38.460 0.021 0.000 1.328 132 Y HN 0.532 nan 8.280 nan 0.000 0.532 133 D N 0.482 120.996 120.400 0.190 0.000 2.126 133 D HA -0.225 4.415 4.640 0.000 0.000 0.190 133 D C 1.462 177.819 176.300 0.096 0.000 1.001 133 D CA 2.084 56.151 54.000 0.112 0.000 0.841 133 D CB -0.594 40.267 40.800 0.102 0.000 0.949 133 D HN 0.767 nan 8.370 nan 0.000 0.446 134 D N 0.993 121.456 120.400 0.105 0.000 2.417 134 D HA -0.217 4.423 4.640 0.000 0.000 0.225 134 D C 0.425 176.764 176.300 0.065 0.000 0.983 134 D CA 0.611 54.653 54.000 0.070 0.000 0.949 134 D CB -0.240 40.591 40.800 0.051 0.000 0.879 134 D HN 0.046 nan 8.370 nan 0.000 0.520 135 K N -1.521 118.926 120.400 0.078 0.000 3.130 135 K HA -0.150 4.170 4.320 0.000 0.000 0.282 135 K C 0.621 177.258 176.600 0.061 0.000 1.145 135 K CA 0.884 57.209 56.287 0.064 0.000 0.831 135 K CB -2.121 30.406 32.500 0.045 0.000 1.226 135 K HN 0.407 nan 8.250 nan 0.000 0.478 136 V N -1.594 118.364 119.914 0.074 0.000 3.193 136 V HA 0.025 4.145 4.120 0.000 0.000 0.237 136 V C 0.486 176.623 176.094 0.071 0.000 1.447 136 V CA 0.456 62.790 62.300 0.057 0.000 1.227 136 V CB 1.007 32.850 31.823 0.033 0.000 1.040 136 V HN 0.160 nan 8.190 nan 0.000 0.458 137 S N 1.793 117.552 115.700 0.098 0.000 2.489 137 S HA 0.556 5.026 4.470 0.000 0.000 0.277 137 S C -0.339 174.435 174.600 0.289 0.000 1.230 137 S CA -0.196 58.067 58.200 0.106 0.000 1.053 137 S CB 0.940 64.110 63.200 -0.050 0.000 0.955 137 S HN 0.337 nan 8.310 nan 0.000 0.488 138 K N 1.193 121.732 120.400 0.232 0.000 2.443 138 K HA 0.690 5.010 4.320 0.000 0.000 0.251 138 K C -0.881 175.900 176.600 0.301 0.000 0.972 138 K CA -0.677 55.793 56.287 0.305 0.000 0.833 138 K CB 2.097 34.759 32.500 0.270 0.000 1.317 138 K HN 0.467 nan 8.250 nan 0.000 0.441 139 S N 0.448 116.368 115.700 0.367 0.000 2.575 139 S HA 0.394 4.864 4.470 0.000 0.000 0.278 139 S C -1.826 172.950 174.600 0.295 0.000 1.139 139 S CA -0.685 57.671 58.200 0.260 0.000 0.954 139 S CB 0.616 63.997 63.200 0.302 0.000 1.054 139 S HN 0.535 nan 8.310 nan 0.000 0.483 140 H N 2.942 121.908 119.070 -0.173 0.000 2.609 140 H HA 0.377 4.933 4.556 0.000 0.000 0.344 140 H C -0.940 174.206 175.328 -0.303 0.000 1.040 140 H CA -0.799 55.163 56.048 -0.143 0.000 1.216 140 H CB 1.300 31.007 29.762 -0.092 0.000 1.529 140 H HN 0.543 nan 8.280 nan 0.000 0.519 141 H N 2.371 121.490 119.070 0.083 0.000 2.539 141 H HA 0.195 4.751 4.556 0.000 0.000 0.332 141 H C -0.452 174.872 175.328 -0.007 0.000 1.031 141 H CA -0.499 55.573 56.048 0.040 0.000 1.206 141 H CB 1.965 31.747 29.762 0.032 0.000 1.446 141 H HN 0.530 nan 8.280 nan 0.000 0.496 142 T N 4.021 118.633 114.554 0.097 0.000 2.758 142 T HA 0.392 4.742 4.350 0.000 0.000 0.285 142 T C 0.055 174.801 174.700 0.076 0.000 0.981 142 T CA -0.252 61.872 62.100 0.040 0.000 0.965 142 T CB 0.086 68.939 68.868 -0.024 0.000 0.927 142 T HN 0.579 nan 8.240 nan 0.000 0.448 143 C N 1.850 121.191 119.300 0.069 0.000 3.044 143 C HA 0.941 5.401 4.460 0.000 0.000 0.315 143 C C 0.424 175.556 174.990 0.237 0.000 1.320 143 C CA -1.375 57.720 59.018 0.129 0.000 1.582 143 C CB 1.125 28.911 27.740 0.077 0.000 2.039 143 C HN 0.959 nan 8.230 nan 0.000 0.466 144 A N 0.897 123.863 122.820 0.242 0.000 2.301 144 A HA 0.716 5.036 4.320 0.000 0.000 0.312 144 A C -0.244 177.421 177.584 0.135 0.000 1.182 144 A CA -0.291 51.881 52.037 0.224 0.000 0.826 144 A CB 0.222 19.315 19.000 0.155 0.000 1.134 144 A HN 0.833 nan 8.150 nan 0.000 0.501 151 P HA 0.342 nan 4.420 nan 0.000 0.276 151 P C 0.437 177.747 177.300 0.017 0.000 1.253 151 P CA -0.082 63.029 63.100 0.018 0.000 0.766 151 P CB 0.647 32.350 31.700 0.006 0.000 0.845 152 A N 3.562 126.396 122.820 0.023 0.000 1.873 152 A HA -0.181 4.139 4.320 0.000 0.000 0.218 152 A C 1.446 179.040 177.584 0.016 0.000 1.193 152 A CA 2.056 54.112 52.037 0.032 0.000 0.629 152 A CB -1.477 17.543 19.000 0.034 0.000 0.826 152 A HN 0.586 nan 8.150 nan 0.000 0.447 153 S N -0.973 114.729 115.700 0.004 0.000 4.053 153 S HA 0.319 4.789 4.470 0.000 0.000 0.184 153 S C 0.010 174.599 174.600 -0.018 0.000 1.324 153 S CA 0.572 58.766 58.200 -0.012 0.000 0.956 153 S CB 0.101 63.295 63.200 -0.009 0.000 1.503 153 S HN 0.529 nan 8.310 nan 0.000 0.440 154 D N 0.295 120.684 120.400 -0.019 0.000 2.337 154 D HA 0.068 4.708 4.640 0.000 0.000 0.349 154 D C 1.398 177.682 176.300 -0.028 0.000 1.123 154 D CA -0.175 53.809 54.000 -0.026 0.000 0.887 154 D CB 0.084 40.872 40.800 -0.020 0.000 1.396 154 D HN 0.279 nan 8.370 nan 0.000 0.510 155 R N 0.501 120.989 120.500 -0.019 0.000 2.285 155 R HA 0.188 4.528 4.340 0.000 0.000 0.213 155 R C 0.812 177.069 176.300 -0.071 0.000 1.068 155 R CA 1.168 57.260 56.100 -0.013 0.000 1.004 155 R CB -0.403 29.926 30.300 0.048 0.000 0.873 155 R HN 0.314 nan 8.270 nan 0.000 0.467 156 L N 0.436 121.594 121.223 -0.108 0.000 2.959 156 L HA 0.276 4.616 4.340 0.000 0.000 0.259 156 L C 1.603 178.428 176.870 -0.076 0.000 1.185 156 L CA -0.173 54.559 54.840 -0.180 0.000 0.998 156 L CB 0.137 42.008 42.059 -0.313 0.000 1.337 156 L HN 0.146 nan 8.230 nan 0.000 0.555 157 R N -0.810 119.666 120.500 -0.039 0.000 2.148 157 R HA -0.080 4.260 4.340 0.000 0.000 0.227 157 R C 0.937 177.245 176.300 0.013 0.000 1.103 157 R CA 1.545 57.640 56.100 -0.008 0.000 0.983 157 R CB -0.359 29.920 30.300 -0.035 0.000 0.874 157 R HN 0.185 nan 8.270 nan 0.000 0.451 158 N N 0.378 119.079 118.700 0.002 0.000 2.270 158 N HA 0.052 4.792 4.740 0.000 0.000 0.198 158 N C -0.733 174.807 175.510 0.049 0.000 1.117 158 N CA 0.045 53.107 53.050 0.019 0.000 0.845 158 N CB 0.431 38.921 38.487 0.004 0.000 0.980 158 N HN 0.214 nan 8.380 nan 0.000 0.486 159 E N 0.587 120.821 120.200 0.057 0.000 2.349 159 E HA 0.186 4.536 4.350 0.000 0.000 0.265 159 E C -0.063 176.718 176.600 0.302 0.000 1.064 159 E CA 0.083 56.557 56.400 0.124 0.000 0.886 159 E CB 1.160 30.808 29.700 -0.087 0.000 1.036 159 E HN 0.262 nan 8.360 nan 0.000 0.413 163 G N 2.002 110.718 108.800 -0.140 0.000 2.345 163 G HA2 0.440 4.400 3.960 0.000 0.000 0.310 163 G HA3 0.440 4.400 3.960 0.000 0.000 0.310 163 G C -2.076 172.799 174.900 -0.042 0.000 1.476 163 G CA -0.186 44.843 45.100 -0.118 0.000 0.978 163 G HN 0.677 nan 8.290 nan 0.000 0.656 164 Q N -1.595 118.201 119.800 -0.006 0.000 2.352 164 Q HA 0.656 4.996 4.340 0.000 0.000 0.270 164 Q C -1.096 175.005 176.000 0.168 0.000 1.006 164 Q CA -1.219 54.654 55.803 0.116 0.000 0.880 164 Q CB 2.446 31.236 28.738 0.086 0.000 1.392 164 Q HN 1.949 nan 8.270 nan 0.000 0.401 165 V N 0.459 120.443 119.914 0.118 0.000 2.540 165 V HA 0.670 4.790 4.120 0.000 0.000 0.302 165 V C -0.868 175.191 176.094 -0.057 0.000 1.035 165 V CA -0.940 61.371 62.300 0.019 0.000 0.873 165 V CB 1.505 33.219 31.823 -0.181 0.000 0.992 165 V HN 0.828 nan 8.190 nan 0.000 0.428 166 L N 5.902 127.030 121.223 -0.159 0.000 2.319 166 L HA 0.559 4.899 4.340 0.000 0.000 0.280 166 L C -0.250 176.540 176.870 -0.134 0.000 1.099 166 L CA 0.432 55.064 54.840 -0.347 0.000 0.828 166 L CB 0.437 42.163 42.059 -0.555 0.000 1.150 166 L HN 0.776 nan 8.230 nan 0.000 0.442 170 K N 0.017 120.409 120.400 -0.012 0.000 2.057 170 K HA -0.015 4.305 4.320 0.000 0.000 0.206 170 K C 1.679 178.275 176.600 -0.007 0.000 1.050 170 K CA 1.875 58.158 56.287 -0.006 0.000 0.935 170 K CB -0.399 32.100 32.500 -0.003 0.000 0.715 170 K HN 0.209 nan 8.250 nan 0.000 0.439 171 T N 1.170 115.720 114.554 -0.007 0.000 2.708 171 T HA -0.176 4.174 4.350 0.000 0.000 0.266 171 T C 1.998 176.684 174.700 -0.023 0.000 1.037 171 T CA 1.435 63.530 62.100 -0.008 0.000 1.146 171 T CB -0.342 68.529 68.868 0.004 0.000 0.865 171 T HN 0.331 nan 8.240 nan 0.000 0.435 172 A N 1.809 124.613 122.820 -0.026 0.000 1.873 172 A HA -0.171 4.149 4.320 0.000 0.000 0.218 172 A C 2.609 180.176 177.584 -0.028 0.000 1.193 172 A CA 2.370 54.385 52.037 -0.036 0.000 0.629 172 A CB -1.098 17.879 19.000 -0.038 0.000 0.826 172 A HN 0.498 nan 8.150 nan 0.000 0.447 173 S N -0.330 115.362 115.700 -0.014 0.000 2.370 173 S HA -0.179 4.291 4.470 0.000 0.000 0.226 173 S C 2.266 176.871 174.600 0.007 0.000 1.033 173 S CA 1.448 59.647 58.200 -0.001 0.000 1.011 173 S CB -0.596 62.606 63.200 0.003 0.000 0.852 173 S HN 0.657 nan 8.310 nan 0.000 0.457 174 S N 1.233 116.935 115.700 0.003 0.000 2.353 174 S HA -0.043 4.427 4.470 0.000 0.000 0.222 174 S C 1.756 176.370 174.600 0.024 0.000 1.035 174 S CA 1.093 59.303 58.200 0.015 0.000 1.025 174 S CB -0.531 62.669 63.200 0.001 0.000 0.902 174 S HN 0.474 nan 8.310 nan 0.000 0.440 175 L N 1.180 122.382 121.223 -0.036 0.000 2.017 175 L HA -0.112 4.228 4.340 0.000 0.000 0.208 175 L C 2.843 179.725 176.870 0.019 0.000 1.073 175 L CA 1.822 56.607 54.840 -0.092 0.000 0.745 175 L CB -0.642 41.273 42.059 -0.241 0.000 0.894 175 L HN 0.472 nan 8.230 nan 0.000 0.432 176 Q N 0.226 120.023 119.800 -0.005 0.000 2.197 176 Q HA -0.309 4.031 4.340 0.000 0.000 0.207 176 Q C 2.135 178.156 176.000 0.035 0.000 0.984 176 Q CA 1.986 57.793 55.803 0.008 0.000 0.869 176 Q CB -0.000 28.735 28.738 -0.004 0.000 0.906 176 Q HN 0.469 nan 8.270 nan 0.000 0.426 177 K N -0.802 119.632 120.400 0.057 0.000 2.076 177 K HA -0.156 4.164 4.320 0.000 0.000 0.204 177 K C 1.825 178.474 176.600 0.081 0.000 1.051 177 K CA 0.965 57.285 56.287 0.054 0.000 0.949 177 K CB -0.368 32.165 32.500 0.056 0.000 0.726 177 K HN 0.228 nan 8.250 nan 0.000 0.443 178 W N 1.561 122.827 121.300 -0.057 0.000 2.335 178 W HA -0.221 4.439 4.660 0.000 0.000 0.311 178 W C 1.940 178.429 176.519 -0.050 0.000 1.213 178 W CA 2.571 59.887 57.345 -0.049 0.000 1.274 178 W CB -0.439 28.983 29.460 -0.064 0.000 1.148 178 W HN 0.182 nan 8.180 nan 0.000 0.498 179 A N 0.782 123.704 122.820 0.168 0.000 1.892 179 A HA -0.260 4.060 4.320 0.000 0.000 0.218 179 A C 2.011 179.493 177.584 -0.170 0.000 1.188 179 A CA 2.186 54.210 52.037 -0.022 0.000 0.631 179 A CB -0.933 18.111 19.000 0.073 0.000 0.822 179 A HN 0.430 nan 8.150 nan 0.000 0.447 180 R N -0.844 119.595 120.500 -0.101 0.000 2.096 180 R HA -0.151 4.189 4.340 0.000 0.000 0.235 180 R C 2.407 178.615 176.300 -0.153 0.000 1.127 180 R CA 1.616 57.655 56.100 -0.102 0.000 0.968 180 R CB -0.321 29.946 30.300 -0.056 0.000 0.861 180 R HN 0.689 nan 8.270 nan 0.000 0.440 181 Q N -0.019 119.658 119.800 -0.205 0.000 2.368 181 Q HA -0.153 4.187 4.340 0.000 0.000 0.210 181 Q C 1.337 177.158 176.000 -0.299 0.000 0.982 181 Q CA 0.897 56.560 55.803 -0.234 0.000 0.884 181 Q CB 0.226 28.807 28.738 -0.261 0.000 0.933 181 Q HN 0.275 nan 8.270 nan 0.000 0.460 182 Q N -0.793 118.772 119.800 -0.392 0.000 2.403 182 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 182 Q C 1.087 176.970 176.000 -0.195 0.000 0.932 182 Q CA 0.696 56.286 55.803 -0.355 0.000 0.945 182 Q CB 0.270 28.703 28.738 -0.508 0.000 1.045 182 Q HN 0.386 nan 8.270 nan 0.000 0.511 183 G N 2.039 110.747 108.800 -0.153 0.000 2.652 183 G HA2 -0.405 3.555 3.960 0.000 0.000 0.318 183 G HA3 -0.405 3.555 3.960 0.000 0.000 0.318 183 G C 0.733 175.586 174.900 -0.079 0.000 1.295 183 G CA 1.253 46.294 45.100 -0.097 0.000 0.999 183 G HN 0.565 nan 8.290 nan 0.000 0.548 184 S N 1.057 116.727 115.700 -0.050 0.000 2.754 184 S HA 0.489 4.959 4.470 0.000 0.000 0.223 184 S C 1.196 175.800 174.600 0.007 0.000 0.951 184 S CA 0.769 58.954 58.200 -0.026 0.000 0.954 184 S CB -0.153 63.045 63.200 -0.003 0.000 0.780 184 S HN 1.671 nan 8.310 nan 0.000 0.509 185 G N 0.182 108.973 108.800 -0.015 0.000 2.563 185 G HA2 0.597 4.557 3.960 0.000 0.000 0.283 185 G HA3 0.597 4.557 3.960 0.000 0.000 0.283 185 G C 0.088 175.030 174.900 0.069 0.000 1.309 185 G CA -0.434 44.684 45.100 0.031 0.000 1.022 185 G HN 0.546 nan 8.290 nan 0.000 0.501 186 G N -2.269 106.614 108.800 0.139 0.000 2.489 186 G HA2 0.540 4.500 3.960 0.000 0.000 0.327 186 G HA3 0.540 4.500 3.960 0.000 0.000 0.327 186 G C -1.375 173.630 174.900 0.175 0.000 1.189 186 G CA -0.387 44.841 45.100 0.214 0.000 0.962 186 G HN 0.703 nan 8.290 nan 0.000 0.486 187 V N 0.526 120.569 119.914 0.215 0.000 2.588 187 V HA 0.438 4.558 4.120 0.000 0.000 0.304 187 V C -0.414 175.836 176.094 0.259 0.000 1.042 187 V CA -1.004 61.476 62.300 0.299 0.000 0.877 187 V CB 1.887 33.952 31.823 0.403 0.000 0.996 187 V HN 0.682 nan 8.190 nan 0.000 0.425 188 K N 3.669 124.213 120.400 0.239 0.000 2.292 188 K HA 0.537 4.857 4.320 0.000 0.000 0.270 188 K C -0.954 175.722 176.600 0.127 0.000 1.062 188 K CA -0.184 56.200 56.287 0.162 0.000 0.916 188 K CB 1.053 33.626 32.500 0.122 0.000 1.166 188 K HN 0.470 nan 8.250 nan 0.000 0.458 189 V N 4.346 124.331 119.914 0.119 0.000 2.432 189 V HA 0.352 4.472 4.120 0.000 0.000 0.275 189 V C -0.246 175.832 176.094 -0.028 0.000 1.043 189 V CA -0.482 61.826 62.300 0.012 0.000 0.925 189 V CB 1.470 33.400 31.823 0.178 0.000 0.985 189 V HN 0.821 nan 8.190 nan 0.000 0.466 190 T N 6.129 120.571 114.554 -0.187 0.000 2.809 190 T HA 0.536 4.886 4.350 0.000 0.000 0.284 190 T C -0.641 173.890 174.700 -0.282 0.000 0.992 190 T CA -0.380 61.624 62.100 -0.160 0.000 0.957 190 T CB 1.504 70.302 68.868 -0.117 0.000 0.942 190 T HN 0.368 nan 8.240 nan 0.000 0.439 191 L N 3.810 124.833 121.223 -0.334 0.000 2.265 191 L HA 0.513 4.853 4.340 0.000 0.000 0.289 191 L C -0.225 176.412 176.870 -0.388 0.000 1.033 191 L CA -0.222 54.314 54.840 -0.506 0.000 0.814 191 L CB 0.621 42.179 42.059 -0.835 0.000 1.203 191 L HN 0.515 nan 8.230 nan 0.000 0.423 192 N N 6.445 124.946 118.700 -0.332 0.000 2.706 192 N HA 0.341 5.080 4.740 0.000 0.000 0.240 192 N C -2.161 173.065 175.510 -0.473 0.000 1.039 192 N CA -1.743 51.058 53.050 -0.414 0.000 0.888 192 N CB 1.820 40.209 38.487 -0.164 0.000 1.128 192 N HN 0.341 nan 8.380 nan 0.000 0.512 193 P HA -0.102 nan 4.420 nan 0.000 0.217 193 P C 0.554 177.458 177.300 -0.660 0.000 1.148 193 P CA 1.132 63.915 63.100 -0.528 0.000 0.828 193 P CB 0.545 31.971 31.700 -0.455 0.000 0.783 194 D N -0.747 119.380 120.400 -0.456 0.000 2.103 194 D HA -0.047 4.593 4.640 0.000 0.000 0.199 194 D C 1.807 177.898 176.300 -0.348 0.000 0.978 194 D CA 1.093 54.909 54.000 -0.307 0.000 0.829 194 D CB -0.476 40.316 40.800 -0.013 0.000 0.981 194 D HN 0.236 nan 8.370 nan 0.000 0.464 195 L N -0.465 120.618 121.223 -0.234 0.000 2.592 195 L HA 0.047 4.387 4.340 0.000 0.000 0.227 195 L C -0.157 176.721 176.870 0.014 0.000 1.127 195 L CA -0.099 54.717 54.840 -0.040 0.000 0.884 195 L CB -0.254 41.793 42.059 -0.020 0.000 1.065 195 L HN 0.010 nan 8.230 nan 0.000 0.457 196 Y N -1.594 118.537 120.300 -0.281 0.000 3.168 196 Y HA -0.219 4.331 4.550 0.000 0.000 0.207 196 Y C -0.124 175.431 175.900 -0.575 0.000 1.280 196 Y CA -0.067 57.592 58.100 -0.734 0.000 1.235 196 Y CB -2.030 35.980 38.460 -0.751 0.000 1.370 196 Y HN 0.031 nan 8.280 nan 0.000 0.537 197 V N -0.272 119.632 119.914 -0.016 0.000 2.925 197 V HA 0.711 4.831 4.120 0.000 0.000 0.311 197 V C -0.177 175.957 176.094 0.067 0.000 1.104 197 V CA -0.494 61.852 62.300 0.077 0.000 0.954 197 V CB 2.638 34.457 31.823 -0.007 0.000 1.022 197 V HN 0.262 nan 8.190 nan 0.000 0.427 198 T N 2.979 117.552 114.554 0.031 0.000 2.807 198 T HA 0.721 5.071 4.350 0.000 0.000 0.279 198 T C -0.517 174.001 174.700 -0.304 0.000 0.993 198 T CA -0.181 61.812 62.100 -0.179 0.000 0.970 198 T CB 0.918 69.727 68.868 -0.098 0.000 0.950 198 T HN 0.959 nan 8.240 nan 0.000 0.441 199 T N 2.471 116.726 114.554 -0.498 0.000 2.893 199 T HA 0.735 5.085 4.350 0.000 0.000 0.291 199 T C -1.507 172.776 174.700 -0.695 0.000 1.028 199 T CA -0.731 61.103 62.100 -0.443 0.000 0.995 199 T CB 1.079 69.830 68.868 -0.195 0.000 1.051 199 T HN 0.507 nan 8.240 nan 0.000 0.470 200 Y N 0.637 120.823 120.300 -0.191 0.000 2.406 200 Y HA 0.666 5.216 4.550 0.000 0.000 0.340 200 Y C 0.450 176.290 175.900 -0.100 0.000 0.975 200 Y CA -0.937 57.056 58.100 -0.177 0.000 1.056 200 Y CB 2.476 40.674 38.460 -0.437 0.000 1.210 200 Y HN 1.006 nan 8.280 nan 0.000 0.448 201 T N -1.327 113.422 114.554 0.324 0.000 2.912 201 T HA 0.663 5.013 4.350 0.000 0.000 0.299 201 T C -0.812 174.152 174.700 0.439 0.000 1.052 201 T CA -0.964 61.373 62.100 0.395 0.000 0.996 201 T CB 1.769 70.758 68.868 0.202 0.000 1.070 201 T HN 0.515 nan 8.240 nan 0.000 0.465 202 S N 1.695 117.634 115.700 0.398 0.000 2.496 202 S HA 0.631 5.101 4.470 0.000 0.000 0.221 202 S C 0.806 175.477 174.600 0.118 0.000 1.260 202 S CA 0.633 58.948 58.200 0.192 0.000 1.181 202 S CB -0.412 62.805 63.200 0.027 0.000 1.136 202 S HN 2.077 nan 8.310 nan 0.000 0.467 203 G N 4.449 113.313 108.800 0.107 0.000 2.523 203 G HA2 -0.267 3.693 3.960 0.000 0.000 0.271 203 G HA3 -0.267 3.693 3.960 0.000 0.000 0.271 203 G C 0.457 175.412 174.900 0.093 0.000 1.146 203 G CA 0.526 45.672 45.100 0.076 0.000 0.961 203 G HN 0.621 nan 8.290 nan 0.000 0.549 204 E N 1.227 121.475 120.200 0.079 0.000 2.230 204 E HA 0.412 4.762 4.350 0.000 0.000 0.192 204 E C 1.711 178.387 176.600 0.127 0.000 0.987 204 E CA 0.348 56.800 56.400 0.085 0.000 0.841 204 E CB 0.065 29.801 29.700 0.061 0.000 0.783 204 E HN 0.892 nan 8.360 nan 0.000 0.481 205 A N 1.275 124.185 122.820 0.149 0.000 2.507 205 A HA 0.218 4.538 4.320 0.000 0.000 0.235 205 A C 0.125 177.961 177.584 0.420 0.000 1.070 205 A CA -0.077 52.113 52.037 0.255 0.000 0.768 205 A CB 0.213 19.303 19.000 0.151 0.000 1.011 205 A HN 0.397 nan 8.150 nan 0.000 0.502 206 C N 2.501 122.106 119.300 0.509 0.000 3.312 206 C HA 0.766 5.226 4.460 0.000 0.000 0.332 206 C C -2.059 172.928 174.990 -0.006 0.000 1.340 206 C CA -0.595 58.595 59.018 0.288 0.000 1.265 206 C CB 1.360 29.190 27.740 0.151 0.000 1.563 206 C HN 1.354 nan 8.230 nan 0.000 0.471 207 L N 3.489 124.533 121.223 -0.299 0.000 2.666 207 L HA 0.587 4.927 4.340 0.000 0.000 0.259 207 L C -0.985 175.775 176.870 -0.184 0.000 0.919 207 L CA 0.262 54.848 54.840 -0.423 0.000 0.927 207 L CB 1.974 43.345 42.059 -1.147 0.000 1.423 207 L HN 1.007 nan 8.230 nan 0.000 0.426 208 T N 5.970 120.469 114.554 -0.091 0.000 2.809 208 T HA 0.648 4.998 4.350 0.000 0.000 0.284 208 T C -0.249 174.460 174.700 0.015 0.000 0.992 208 T CA -0.378 61.706 62.100 -0.027 0.000 0.957 208 T CB 1.508 70.359 68.868 -0.027 0.000 0.942 208 T HN 0.416 nan 8.240 nan 0.000 0.439 209 L N 3.516 124.784 121.223 0.075 0.000 2.325 209 L HA 0.494 4.834 4.340 0.000 0.000 0.281 209 L C -0.118 176.825 176.870 0.122 0.000 1.004 209 L CA -1.103 53.798 54.840 0.102 0.000 0.823 209 L CB 1.316 43.474 42.059 0.166 0.000 1.236 209 L HN 0.544 nan 8.230 nan 0.000 0.415 210 D N 2.173 122.626 120.400 0.088 0.000 2.354 210 D HA 0.411 5.051 4.640 0.000 0.000 0.247 210 D C -0.894 175.506 176.300 0.167 0.000 1.138 210 D CA 0.206 54.250 54.000 0.073 0.000 0.958 210 D CB 1.755 42.554 40.800 -0.002 0.000 1.144 210 D HN 0.405 nan 8.370 nan 0.000 0.458 211 Y N -2.558 117.771 120.300 0.049 0.000 2.519 211 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 211 Y C -0.881 175.058 175.900 0.065 0.000 1.089 211 Y CA -1.221 56.913 58.100 0.056 0.000 1.025 211 Y CB 1.094 39.593 38.460 0.064 0.000 1.318 211 Y HN -0.016 nan 8.280 nan 0.000 0.452 212 K N 4.724 125.219 120.400 0.158 0.000 2.276 212 K HA 0.379 4.699 4.320 0.000 0.000 0.283 212 K C -2.642 174.088 176.600 0.218 0.000 1.044 212 K CA -1.578 54.746 56.287 0.062 0.000 0.944 212 K CB 0.939 33.468 32.500 0.049 0.000 1.012 212 K HN 0.445 nan 8.250 nan 0.000 0.472 213 P HA 0.130 nan 4.420 nan 0.000 0.274 213 P C -0.896 176.485 177.300 0.136 0.000 1.231 213 P CA -0.165 63.077 63.100 0.237 0.000 0.790 213 P CB 0.621 32.458 31.700 0.229 0.000 0.951 214 L N 1.740 123.029 121.223 0.110 0.000 2.298 214 L HA 0.247 4.587 4.340 0.000 0.000 0.284 214 L C 0.663 177.542 176.870 0.014 0.000 1.013 214 L CA -0.518 54.338 54.840 0.026 0.000 0.824 214 L CB 1.418 43.444 42.059 -0.056 0.000 1.221 214 L HN 0.362 nan 8.230 nan 0.000 0.418 215 S N 2.171 117.877 115.700 0.010 0.000 3.613 215 S HA 0.258 4.728 4.470 0.000 0.000 0.220 215 S C -0.014 174.579 174.600 -0.012 0.000 1.261 215 S CA -0.452 57.752 58.200 0.008 0.000 1.143 215 S CB -0.863 62.340 63.200 0.006 0.000 1.315 215 S HN 0.309 nan 8.310 nan 0.000 0.450 216 V N -0.318 119.579 119.914 -0.027 0.000 3.178 216 V HA 0.709 4.829 4.120 0.000 0.000 0.302 216 V C 0.713 176.776 176.094 -0.052 0.000 1.262 216 V CA -0.662 61.611 62.300 -0.044 0.000 1.030 216 V CB 1.893 33.673 31.823 -0.072 0.000 1.074 216 V HN 0.552 nan 8.190 nan 0.000 0.438 217 G N 1.541 110.321 108.800 -0.035 0.000 2.572 217 G HA2 0.465 4.425 3.960 0.000 0.000 0.261 217 G HA3 0.465 4.425 3.960 0.000 0.000 0.261 217 G C -1.804 173.066 174.900 -0.049 0.000 1.197 217 G CA -0.862 44.226 45.100 -0.020 0.000 0.870 217 G HN 0.570 nan 8.290 nan 0.000 0.548 218 P HA -0.239 nan 4.420 nan 0.000 0.216 218 P C 1.073 178.259 177.300 -0.190 0.000 1.167 218 P CA 1.591 64.599 63.100 -0.154 0.000 0.933 218 P CB -0.095 31.497 31.700 -0.180 0.000 0.793 219 Y N -1.087 119.169 120.300 -0.072 0.000 2.651 219 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 219 Y C 1.573 177.436 175.900 -0.061 0.000 1.151 219 Y CA 1.033 59.102 58.100 -0.053 0.000 1.362 219 Y CB -0.706 37.734 38.460 -0.032 0.000 0.973 219 Y HN 0.080 nan 8.280 nan 0.000 0.561 220 E N -0.653 119.556 120.200 0.016 0.000 2.538 220 E HA 0.314 4.664 4.350 0.000 0.000 0.207 220 E C 0.260 176.780 176.600 -0.132 0.000 1.002 220 E CA 0.031 56.413 56.400 -0.030 0.000 0.952 220 E CB 0.460 30.146 29.700 -0.022 0.000 1.031 220 E HN 0.219 nan 8.360 nan 0.000 0.476 221 A N 0.044 122.719 122.820 -0.242 0.000 2.306 221 A HA 0.568 4.888 4.320 0.000 0.000 0.330 221 A C -0.341 176.997 177.584 -0.409 0.000 1.146 221 A CA -0.677 51.035 52.037 -0.542 0.000 0.827 221 A CB -0.073 18.392 19.000 -0.892 0.000 1.178 221 A HN 0.322 nan 8.150 nan 0.000 0.490 222 F N 0.422 120.356 119.950 -0.027 0.000 3.004 222 F HA -0.255 4.272 4.527 0.000 0.000 0.264 222 F C 1.393 177.177 175.800 -0.025 0.000 0.979 222 F CA 0.597 58.579 58.000 -0.029 0.000 0.896 222 F CB -2.132 36.842 39.000 -0.044 0.000 0.813 222 F HN 0.596 nan 8.300 nan 0.000 0.804 223 T N -1.199 113.402 114.554 0.078 0.000 3.023 223 T HA 0.184 4.534 4.350 0.000 0.000 0.266 223 T C 1.442 176.176 174.700 0.056 0.000 1.093 223 T CA 1.057 63.189 62.100 0.053 0.000 1.129 223 T CB 0.182 69.065 68.868 0.025 0.000 0.899 223 T HN 0.695 nan 8.240 nan 0.000 0.491 224 G N 0.912 109.752 108.800 0.067 0.000 3.222 224 G HA2 0.604 4.564 3.960 0.000 0.000 0.263 224 G HA3 0.604 4.564 3.960 0.000 0.000 0.263 224 G C -2.803 172.129 174.900 0.054 0.000 1.312 224 G CA -1.288 43.842 45.100 0.050 0.000 0.934 224 G HN -0.007 nan 8.290 nan 0.000 0.577 225 P HA 0.239 nan 4.420 nan 0.000 0.268 225 P C -0.364 176.958 177.300 0.036 0.000 1.208 225 P CA -0.337 62.777 63.100 0.024 0.000 0.777 225 P CB 0.878 32.587 31.700 0.015 0.000 0.875 226 V N 2.778 122.700 119.914 0.014 0.000 2.356 226 V HA 0.152 4.272 4.120 0.000 0.000 0.258 226 V C 1.394 177.495 176.094 0.012 0.000 1.065 226 V CA 0.575 62.883 62.300 0.013 0.000 0.935 226 V CB -0.119 31.676 31.823 -0.047 0.000 1.061 226 V HN 0.741 nan 8.190 nan 0.000 0.484 227 A N 5.482 128.320 122.820 0.030 0.000 1.968 227 A HA 0.060 4.380 4.320 0.000 0.000 0.217 227 A C 1.100 178.693 177.584 0.016 0.000 1.169 227 A CA 1.155 53.205 52.037 0.022 0.000 0.638 227 A CB 0.097 19.114 19.000 0.028 0.000 0.812 227 A HN 0.551 nan 8.150 nan 0.000 0.446 228 K N -1.024 119.389 120.400 0.022 0.000 2.422 228 K HA 0.630 4.950 4.320 0.000 0.000 0.251 228 K C -1.253 175.350 176.600 0.004 0.000 0.933 228 K CA -0.238 56.059 56.287 0.015 0.000 0.798 228 K CB 1.859 34.374 32.500 0.026 0.000 1.238 228 K HN 0.101 nan 8.250 nan 0.000 0.428 229 A N 3.536 126.352 122.820 -0.008 0.000 2.444 229 A HA 0.395 4.715 4.320 0.000 0.000 0.332 229 A C -0.361 177.218 177.584 -0.008 0.000 1.430 229 A CA -0.364 51.659 52.037 -0.023 0.000 0.975 229 A CB -0.058 18.924 19.000 -0.031 0.000 1.147 229 A HN 0.676 nan 8.150 nan 0.000 0.524 230 Q N 1.118 120.918 119.800 0.001 0.000 2.418 230 Q HA 0.381 4.721 4.340 0.000 0.000 0.282 230 Q C -1.730 174.293 176.000 0.038 0.000 1.044 230 Q CA -1.052 54.764 55.803 0.022 0.000 0.813 230 Q CB 1.285 30.046 28.738 0.038 0.000 1.428 230 Q HN 0.312 nan 8.270 nan 0.000 0.402 231 D N 1.779 122.211 120.400 0.053 0.000 2.429 231 D HA 0.232 4.872 4.640 0.000 0.000 0.253 231 D C -0.729 175.666 176.300 0.159 0.000 1.294 231 D CA 0.378 54.432 54.000 0.091 0.000 1.063 231 D CB 0.438 41.296 40.800 0.098 0.000 1.096 231 D HN 0.247 nan 8.370 nan 0.000 0.516 232 V N 0.641 120.660 119.914 0.174 0.000 2.815 232 V HA 0.901 5.021 4.120 0.000 0.000 0.314 232 V C 0.678 176.955 176.094 0.306 0.000 1.064 232 V CA -0.690 61.768 62.300 0.264 0.000 0.952 232 V CB 2.336 34.320 31.823 0.269 0.000 1.020 232 V HN 0.516 nan 8.190 nan 0.000 0.439 233 G N 1.471 110.460 108.800 0.313 0.000 2.742 233 G HA2 0.676 4.636 3.960 0.000 0.000 0.296 233 G HA3 0.676 4.636 3.960 0.000 0.000 0.296 233 G C -1.400 173.538 174.900 0.064 0.000 1.436 233 G CA -0.032 45.115 45.100 0.079 0.000 0.928 233 G HN 1.077 nan 8.290 nan 0.000 0.520 234 A N 1.214 124.000 122.820 -0.056 0.000 2.431 234 A HA 0.705 5.025 4.320 0.000 0.000 0.318 234 A C -0.576 176.946 177.584 -0.103 0.000 1.330 234 A CA -0.486 51.504 52.037 -0.079 0.000 0.804 234 A CB 0.880 19.768 19.000 -0.187 0.000 1.135 234 A HN 1.087 nan 8.150 nan 0.000 0.483 235 V N 2.413 122.278 119.914 -0.081 0.000 2.513 235 V HA 0.474 4.594 4.120 0.000 0.000 0.299 235 V C 0.690 176.725 176.094 -0.098 0.000 1.035 235 V CA -0.188 62.031 62.300 -0.136 0.000 0.889 235 V CB 1.666 33.369 31.823 -0.199 0.000 0.988 235 V HN 0.990 nan 8.190 nan 0.000 0.440 236 E N 2.931 123.073 120.200 -0.096 0.000 2.758 236 E HA 0.678 5.028 4.350 0.000 0.000 0.215 236 E C -0.159 176.409 176.600 -0.054 0.000 0.985 236 E CA 0.051 56.415 56.400 -0.060 0.000 1.102 236 E CB 1.223 30.909 29.700 -0.023 0.000 1.042 236 E HN 0.777 nan 8.360 nan 0.000 0.480 237 A N 0.560 123.323 122.820 -0.095 0.000 2.583 237 A HA 0.363 4.683 4.320 0.000 0.000 0.292 237 A C -1.355 176.161 177.584 -0.113 0.000 1.045 237 A CA -0.793 51.217 52.037 -0.045 0.000 0.672 237 A CB 0.671 19.671 19.000 -0.000 0.000 1.283 237 A HN 0.316 nan 8.150 nan 0.000 0.419 238 H N -0.617 118.400 119.070 -0.089 0.000 2.544 238 H HA 0.703 5.259 4.556 -0.000 0.000 0.365 238 H C -0.556 174.724 175.328 -0.081 0.000 1.268 238 H CA 0.630 56.616 56.048 -0.104 0.000 1.400 238 H CB 1.732 31.446 29.762 -0.080 0.000 1.538 238 H HN 0.962 nan 8.280 nan 0.000 0.597 239 V N 1.053 120.990 119.914 0.038 0.000 2.989 239 V HA 0.120 4.240 4.120 0.000 0.000 0.259 239 V C -1.703 174.413 176.094 0.036 0.000 1.813 239 V CA -0.689 61.636 62.300 0.042 0.000 0.939 239 V CB 1.959 33.817 31.823 0.058 0.000 1.361 239 V HN 0.445 nan 8.190 nan 0.000 0.454 240 V N 4.085 124.040 119.914 0.069 0.000 2.588 240 V HA 0.678 4.798 4.120 0.000 0.000 0.304 240 V C -0.317 175.843 176.094 0.110 0.000 1.042 240 V CA -0.456 61.888 62.300 0.072 0.000 0.877 240 V CB 1.733 33.588 31.823 0.053 0.000 0.996 240 V HN 1.061 nan 8.190 nan 0.000 0.425 241 C N 2.422 121.802 119.300 0.134 0.000 2.455 241 C HA 0.668 5.128 4.460 0.000 0.000 0.320 241 C C 0.485 175.557 174.990 0.136 0.000 1.226 241 C CA -0.678 58.425 59.018 0.143 0.000 1.569 241 C CB 1.553 29.394 27.740 0.169 0.000 2.200 241 C HN 0.813 nan 8.230 nan 0.000 0.491 242 S N 1.861 117.640 115.700 0.131 0.000 2.474 242 S HA 0.595 5.065 4.470 0.000 0.000 0.320 242 S C 0.043 174.750 174.600 0.179 0.000 1.067 242 S CA -0.438 57.851 58.200 0.147 0.000 1.127 242 S CB 0.597 63.869 63.200 0.119 0.000 0.971 242 S HN 0.752 nan 8.310 nan 0.000 0.472 243 V N 0.649 120.674 119.914 0.185 0.000 3.204 243 V HA 1.019 5.139 4.120 0.000 0.000 0.316 243 V C -0.090 176.080 176.094 0.127 0.000 1.160 243 V CA -1.433 60.962 62.300 0.159 0.000 1.044 243 V CB 1.298 33.179 31.823 0.096 0.000 1.136 243 V HN 0.696 nan 8.190 nan 0.000 0.455 244 A N 0.307 123.099 122.820 -0.048 0.000 2.274 244 A HA 0.801 5.121 4.320 0.000 0.000 0.309 244 A C 1.305 178.824 177.584 -0.108 0.000 1.226 244 A CA 0.003 51.867 52.037 -0.288 0.000 0.853 244 A CB 0.816 19.465 19.000 -0.585 0.000 1.146 244 A HN 2.018 nan 8.150 nan 0.000 0.518 245 A N 2.417 125.197 122.820 -0.067 0.000 1.903 245 A HA -0.236 4.084 4.320 0.000 0.000 0.219 245 A C 1.731 179.276 177.584 -0.064 0.000 1.191 245 A CA 2.361 54.374 52.037 -0.040 0.000 0.638 245 A CB -0.627 18.316 19.000 -0.094 0.000 0.823 245 A HN 0.923 nan 8.150 nan 0.000 0.451 246 D N -0.304 120.041 120.400 -0.092 0.000 2.144 246 D HA -0.100 4.540 4.640 0.000 0.000 0.199 246 D C 1.844 178.107 176.300 -0.061 0.000 0.984 246 D CA 1.738 55.694 54.000 -0.073 0.000 0.834 246 D CB -0.929 39.828 40.800 -0.072 0.000 0.955 246 D HN 0.336 nan 8.370 nan 0.000 0.465 247 S N 0.095 115.749 115.700 -0.076 0.000 2.368 247 S HA -0.063 4.407 4.470 0.000 0.000 0.224 247 S C 1.806 176.363 174.600 -0.072 0.000 1.029 247 S CA 0.705 58.863 58.200 -0.069 0.000 0.988 247 S CB -0.381 62.781 63.200 -0.063 0.000 0.838 247 S HN 0.280 nan 8.310 nan 0.000 0.462 248 L N 2.069 123.263 121.223 -0.049 0.000 2.083 248 L HA 0.045 4.385 4.340 0.000 0.000 0.209 248 L C 2.257 179.100 176.870 -0.044 0.000 1.083 248 L CA 1.827 56.647 54.840 -0.033 0.000 0.752 248 L CB -1.053 41.021 42.059 0.025 0.000 0.899 248 L HN 0.223 nan 8.230 nan 0.000 0.433 249 A N -0.365 122.433 122.820 -0.038 0.000 1.898 249 A HA -0.038 4.282 4.320 0.000 0.000 0.216 249 A C 2.457 180.010 177.584 -0.051 0.000 1.181 249 A CA 1.711 53.728 52.037 -0.034 0.000 0.620 249 A CB -1.154 17.828 19.000 -0.030 0.000 0.819 249 A HN 0.580 nan 8.150 nan 0.000 0.442 250 A N -0.176 122.601 122.820 -0.072 0.000 1.898 250 A HA 0.202 4.522 4.320 0.000 0.000 0.216 250 A C 2.490 179.943 177.584 -0.219 0.000 1.181 250 A CA 1.983 53.932 52.037 -0.148 0.000 0.620 250 A CB -0.961 17.930 19.000 -0.182 0.000 0.819 250 A HN 0.979 nan 8.150 nan 0.000 0.442 251 A N -0.063 122.658 122.820 -0.165 0.000 1.858 251 A HA -0.055 4.265 4.320 0.000 0.000 0.216 251 A C 2.151 179.669 177.584 -0.109 0.000 1.190 251 A CA 1.503 53.448 52.037 -0.152 0.000 0.617 251 A CB -0.734 18.188 19.000 -0.131 0.000 0.827 251 A HN 0.458 nan 8.150 nan 0.000 0.443 252 L N -0.369 120.804 121.223 -0.083 0.000 2.079 252 L HA -0.200 4.140 4.340 0.000 0.000 0.210 252 L C 2.941 179.793 176.870 -0.031 0.000 1.081 252 L CA 1.529 56.334 54.840 -0.059 0.000 0.752 252 L CB -0.424 41.602 42.059 -0.054 0.000 0.896 252 L HN 0.554 nan 8.230 nan 0.000 0.433 253 S N 0.265 115.945 115.700 -0.032 0.000 2.338 253 S HA -0.140 4.330 4.470 0.000 0.000 0.218 253 S C 2.010 176.660 174.600 0.084 0.000 1.032 253 S CA 1.113 59.324 58.200 0.017 0.000 0.999 253 S CB -0.286 62.909 63.200 -0.009 0.000 0.905 253 S HN 0.310 nan 8.310 nan 0.000 0.439 254 L N 0.922 122.119 121.223 -0.044 0.000 2.081 254 L HA -0.157 4.183 4.340 0.000 0.000 0.212 254 L C 2.550 179.487 176.870 0.112 0.000 1.080 254 L CA 1.105 55.937 54.840 -0.012 0.000 0.754 254 L CB -0.724 41.232 42.059 -0.171 0.000 0.893 254 L HN 0.473 nan 8.230 nan 0.000 0.433 255 C N -0.960 118.352 119.300 0.021 0.000 2.576 255 C HA 0.055 4.515 4.460 0.000 0.000 0.267 255 C C 1.607 176.583 174.990 -0.024 0.000 1.364 255 C CA -0.393 58.618 59.018 -0.012 0.000 1.723 255 C CB -1.025 26.679 27.740 -0.060 0.000 1.778 255 C HN 0.229 nan 8.230 nan 0.000 0.572 256 R N 2.012 122.517 120.500 0.009 0.000 2.666 256 R HA 0.406 4.746 4.340 0.000 0.000 0.275 256 R C -0.928 175.267 176.300 -0.174 0.000 1.266 256 R CA -0.114 55.955 56.100 -0.052 0.000 1.401 256 R CB -0.414 29.872 30.300 -0.022 0.000 1.145 256 R HN 0.474 nan 8.270 nan 0.000 0.581 257 I N 5.301 125.716 120.570 -0.258 0.000 2.352 257 I HA 0.220 4.390 4.170 0.000 0.000 0.290 257 I C -1.870 174.058 176.117 -0.315 0.000 1.036 257 I CA -2.176 58.816 61.300 -0.514 0.000 1.336 257 I CB 1.237 39.074 38.000 -0.272 0.000 1.407 257 I HN 0.120 nan 8.210 nan 0.000 0.497 258 P HA -0.157 nan 4.420 nan 0.000 0.259 258 P C 0.479 177.717 177.300 -0.104 0.000 1.163 258 P CA 0.620 63.625 63.100 -0.158 0.000 0.760 258 P CB 0.467 32.094 31.700 -0.123 0.000 0.762 259 A N 1.835 124.611 122.820 -0.073 0.000 2.790 259 A HA -0.234 4.086 4.320 0.000 0.000 0.277 259 A C 1.019 178.573 177.584 -0.050 0.000 1.435 259 A CA 1.700 53.707 52.037 -0.049 0.000 0.877 259 A CB -2.178 16.802 19.000 -0.033 0.000 1.007 259 A HN 0.383 nan 8.150 nan 0.000 0.613 260 V N -1.512 118.360 119.914 -0.070 0.000 3.279 260 V HA 0.323 4.443 4.120 0.000 0.000 0.213 260 V C 1.030 177.084 176.094 -0.068 0.000 1.335 260 V CA 1.414 63.676 62.300 -0.062 0.000 1.317 260 V CB 0.850 32.634 31.823 -0.066 0.000 1.209 260 V HN 1.440 nan 8.190 nan 0.000 0.525 261 S N -0.987 114.660 115.700 -0.088 0.000 2.667 261 S HA 0.816 5.286 4.470 0.000 0.000 0.292 261 S C -1.337 173.207 174.600 -0.093 0.000 1.126 261 S CA -0.551 57.597 58.200 -0.086 0.000 0.881 261 S CB 2.396 65.545 63.200 -0.085 0.000 1.132 261 S HN 0.142 nan 8.310 nan 0.000 0.492 262 V N 1.639 121.493 119.914 -0.099 0.000 2.789 262 V HA 0.646 4.766 4.120 0.000 0.000 0.311 262 V C -2.837 173.184 176.094 -0.122 0.000 1.073 262 V CA -2.397 59.840 62.300 -0.103 0.000 0.921 262 V CB 2.399 34.158 31.823 -0.107 0.000 1.009 262 V HN 0.888 nan 8.190 nan 0.000 0.426 263 P HA 0.369 nan 4.420 nan 0.000 0.271 263 P C -1.031 176.175 177.300 -0.156 0.000 1.220 263 P CA 0.301 63.332 63.100 -0.115 0.000 0.768 263 P CB 0.299 31.948 31.700 -0.085 0.000 0.848 264 I N 3.804 124.272 120.570 -0.169 0.000 2.447 264 I HA 0.275 4.445 4.170 0.000 0.000 0.287 264 I C -0.144 175.889 176.117 -0.140 0.000 1.023 264 I CA -0.798 60.377 61.300 -0.207 0.000 1.083 264 I CB 1.439 39.268 38.000 -0.285 0.000 1.245 264 I HN 0.055 nan 8.210 nan 0.000 0.434 265 L N 6.784 127.945 121.223 -0.102 0.000 2.281 265 L HA 0.451 4.791 4.340 0.000 0.000 0.285 265 L C 0.168 176.932 176.870 -0.177 0.000 1.074 265 L CA -0.411 54.332 54.840 -0.162 0.000 0.817 265 L CB 0.424 42.422 42.059 -0.101 0.000 1.168 265 L HN 0.489 nan 8.230 nan 0.000 0.434 266 R N 3.310 123.647 120.500 -0.271 0.000 2.255 266 R HA 0.465 4.805 4.340 0.000 0.000 0.326 266 R C -1.145 174.881 176.300 -0.458 0.000 0.986 266 R CA -0.478 55.461 56.100 -0.268 0.000 0.847 266 R CB 1.153 31.338 30.300 -0.192 0.000 1.111 266 R HN 0.293 nan 8.270 nan 0.000 0.452 267 F N 2.569 122.329 119.950 -0.316 0.000 2.421 267 F HA 0.358 4.885 4.527 -0.000 0.000 0.337 267 F C -0.080 175.456 175.800 -0.441 0.000 1.105 267 F CA -0.443 57.418 58.000 -0.233 0.000 1.049 267 F CB 0.876 39.779 39.000 -0.161 0.000 1.139 267 F HN 0.340 nan 8.300 nan 0.000 0.479 268 Y N 1.259 121.617 120.300 0.096 0.000 2.487 268 Y HA 0.378 4.928 4.550 -0.000 0.000 0.337 268 Y C 1.353 177.307 175.900 0.091 0.000 1.076 268 Y CA -1.042 57.099 58.100 0.068 0.000 1.115 268 Y CB 1.471 39.945 38.460 0.022 0.000 1.235 268 Y HN 0.532 nan 8.280 nan 0.000 0.468 269 R N 0.787 121.411 120.500 0.207 0.000 2.117 269 R HA -0.119 4.221 4.340 0.000 0.000 0.243 269 R C 0.568 176.953 176.300 0.142 0.000 1.143 269 R CA 1.339 57.526 56.100 0.144 0.000 0.968 269 R CB -0.175 30.197 30.300 0.120 0.000 0.863 269 R HN 0.773 nan 8.270 nan 0.000 0.444 270 S N -1.656 114.141 115.700 0.162 0.000 2.634 270 S HA 0.195 4.665 4.470 0.000 0.000 0.261 270 S C 1.246 175.929 174.600 0.139 0.000 1.271 270 S CA -0.437 57.837 58.200 0.123 0.000 0.985 270 S CB 1.344 64.604 63.200 0.099 0.000 0.968 270 S HN 0.289 nan 8.310 nan 0.000 0.568 271 G N -0.423 108.445 108.800 0.114 0.000 2.653 271 G HA2 0.034 3.994 3.960 0.000 0.000 0.212 271 G HA3 0.034 3.994 3.960 0.000 0.000 0.212 271 G C 0.383 175.358 174.900 0.124 0.000 1.138 271 G CA -0.123 45.050 45.100 0.122 0.000 0.782 271 G HN 0.736 nan 8.290 nan 0.000 0.535 272 I N 0.587 121.228 120.570 0.117 0.000 2.634 272 I HA 0.350 4.520 4.170 0.000 0.000 0.284 272 I C -0.358 175.819 176.117 0.101 0.000 1.124 272 I CA -0.244 61.094 61.300 0.064 0.000 1.417 272 I CB 0.749 38.732 38.000 -0.028 0.000 1.396 272 I HN -0.126 nan 8.210 nan 0.000 0.571 273 I N 6.411 126.966 120.570 -0.025 0.000 2.647 273 I HA 0.511 4.681 4.170 0.000 0.000 0.295 273 I C -0.641 175.398 176.117 -0.130 0.000 1.078 273 I CA -0.717 60.516 61.300 -0.112 0.000 1.048 273 I CB 2.040 39.874 38.000 -0.276 0.000 1.239 273 I HN 0.598 nan 8.210 nan 0.000 0.421 274 A N 5.937 128.713 122.820 -0.073 0.000 2.340 274 A HA 0.633 4.953 4.320 0.000 0.000 0.297 274 A C -0.887 176.621 177.584 -0.127 0.000 1.195 274 A CA -0.450 51.534 52.037 -0.088 0.000 0.769 274 A CB 1.021 20.046 19.000 0.042 0.000 1.163 274 A HN 0.381 nan 8.150 nan 0.000 0.472 275 V N 3.441 123.264 119.914 -0.151 0.000 2.455 275 V HA 0.264 4.384 4.120 0.000 0.000 0.273 275 V C 0.203 176.228 176.094 -0.115 0.000 1.045 275 V CA -0.032 62.184 62.300 -0.139 0.000 0.976 275 V CB 0.984 32.729 31.823 -0.130 0.000 0.993 275 V HN 0.606 nan 8.190 nan 0.000 0.475 276 V N 4.228 124.077 119.914 -0.107 0.000 2.667 276 V HA 0.684 4.804 4.120 0.000 0.000 0.308 276 V C 0.448 176.480 176.094 -0.102 0.000 1.048 276 V CA -0.692 61.551 62.300 -0.094 0.000 0.928 276 V CB 2.072 33.848 31.823 -0.078 0.000 1.004 276 V HN 0.937 nan 8.190 nan 0.000 0.444 277 A N 3.222 125.985 122.820 -0.094 0.000 2.415 277 A HA 0.631 4.951 4.320 0.000 0.000 0.309 277 A C 0.619 178.143 177.584 -0.100 0.000 1.356 277 A CA 0.077 52.058 52.037 -0.094 0.000 0.998 277 A CB -0.111 18.840 19.000 -0.081 0.000 1.145 277 A HN 1.081 nan 8.150 nan 0.000 0.545 278 G N 2.618 111.345 108.800 -0.122 0.000 2.351 278 G HA2 0.473 4.433 3.960 0.000 0.000 0.287 278 G HA3 0.473 4.433 3.960 0.000 0.000 0.287 278 G C -0.040 174.802 174.900 -0.095 0.000 1.159 278 G CA -0.491 44.534 45.100 -0.124 0.000 0.929 278 G HN 0.720 nan 8.290 nan 0.000 0.435 279 L N 2.586 123.769 121.223 -0.067 0.000 2.367 279 L HA 0.212 4.552 4.340 0.000 0.000 0.275 279 L C 0.598 177.444 176.870 -0.041 0.000 1.129 279 L CA -0.410 54.398 54.840 -0.053 0.000 0.839 279 L CB 0.864 42.899 42.059 -0.041 0.000 1.133 279 L HN 0.273 nan 8.230 nan 0.000 0.453 280 L N 2.754 123.953 121.223 -0.041 0.000 2.417 280 L HA 0.118 4.458 4.340 0.000 0.000 0.268 280 L C 1.619 178.480 176.870 -0.015 0.000 1.158 280 L CA -0.221 54.601 54.840 -0.030 0.000 0.819 280 L CB 1.043 43.082 42.059 -0.033 0.000 1.112 280 L HN 0.678 nan 8.230 nan 0.000 0.458 281 T N 0.137 114.687 114.554 -0.006 0.000 2.737 281 T HA -0.202 4.148 4.350 0.000 0.000 0.269 281 T C 1.861 176.560 174.700 -0.001 0.000 1.040 281 T CA 1.820 63.920 62.100 0.001 0.000 1.142 281 T CB -0.031 68.840 68.868 0.006 0.000 0.861 281 T HN 0.705 nan 8.240 nan 0.000 0.456 282 S N 1.839 117.537 115.700 -0.005 0.000 2.462 282 S HA -0.001 4.469 4.470 0.000 0.000 0.219 282 S C 1.477 176.075 174.600 -0.003 0.000 1.048 282 S CA 0.727 58.925 58.200 -0.004 0.000 1.119 282 S CB -0.796 62.399 63.200 -0.008 0.000 1.100 282 S HN 0.728 nan 8.310 nan 0.000 0.411 283 A N 2.772 125.586 122.820 -0.009 0.000 2.519 283 A HA 0.373 4.693 4.320 0.000 0.000 0.275 283 A C 1.260 178.843 177.584 -0.002 0.000 1.082 283 A CA 0.377 52.410 52.037 -0.007 0.000 0.841 283 A CB -1.126 17.864 19.000 -0.017 0.000 0.984 283 A HN 0.554 nan 8.150 nan 0.000 0.531 284 G N 1.755 110.558 108.800 0.005 0.000 1.990 284 G HA2 -0.053 3.907 3.960 0.000 0.000 0.705 284 G HA3 -0.053 3.907 3.960 0.000 0.000 0.705 284 G C 0.145 175.049 174.900 0.007 0.000 1.350 284 G CA 0.344 45.450 45.100 0.008 0.000 1.103 284 G HN 0.723 nan 8.290 nan 0.000 0.530 285 D N 1.182 121.590 120.400 0.013 0.000 2.631 285 D HA 0.214 4.854 4.640 0.000 0.000 0.227 285 D C 0.340 176.649 176.300 0.015 0.000 1.146 285 D CA 0.151 54.159 54.000 0.013 0.000 1.009 285 D CB 0.086 40.897 40.800 0.017 0.000 1.057 285 D HN 0.095 nan 8.370 nan 0.000 0.509 286 L N 1.696 122.923 121.223 0.007 0.000 2.410 286 L HA 0.173 4.513 4.340 0.000 0.000 0.273 286 L C -1.647 175.221 176.870 -0.003 0.000 1.152 286 L CA -1.509 53.335 54.840 0.007 0.000 0.855 286 L CB 0.297 42.351 42.059 -0.008 0.000 1.129 286 L HN -0.115 nan 8.230 nan 0.000 0.463 287 P HA 0.172 nan 4.420 nan 0.000 0.220 287 P C -0.724 176.556 177.300 -0.034 0.000 1.778 287 P CA -0.130 62.979 63.100 0.015 0.000 0.912 287 P CB 0.081 31.820 31.700 0.065 0.000 1.861 288 L N 0.633 121.801 121.223 -0.091 0.000 2.322 288 L HA 0.548 4.888 4.340 0.000 0.000 0.281 288 L C -0.578 176.183 176.870 -0.183 0.000 1.014 288 L CA -0.031 54.683 54.840 -0.210 0.000 0.815 288 L CB 1.466 43.352 42.059 -0.289 0.000 1.247 288 L HN -0.173 nan 8.230 nan 0.000 0.421 289 D N 5.772 126.040 120.400 -0.220 0.000 2.400 289 D HA 0.234 4.874 4.640 0.000 0.000 0.272 289 D C -0.853 175.333 176.300 -0.190 0.000 1.220 289 D CA -0.048 53.860 54.000 -0.152 0.000 0.897 289 D CB 1.382 42.129 40.800 -0.088 0.000 1.134 289 D HN 0.421 nan 8.370 nan 0.000 0.507 290 L N 2.213 123.311 121.223 -0.209 0.000 2.276 290 L HA 0.425 4.765 4.340 0.000 0.000 0.286 290 L C -0.146 176.663 176.870 -0.102 0.000 1.061 290 L CA 0.118 54.854 54.840 -0.172 0.000 0.807 290 L CB 0.773 42.735 42.059 -0.162 0.000 1.177 290 L HN 0.269 nan 8.230 nan 0.000 0.429 291 S N 3.748 119.399 115.700 -0.081 0.000 2.596 291 S HA 0.767 5.237 4.470 0.000 0.000 0.270 291 S C -1.207 173.337 174.600 -0.094 0.000 1.155 291 S CA -0.767 57.382 58.200 -0.085 0.000 0.827 291 S CB 2.317 65.469 63.200 -0.080 0.000 1.130 291 S HN 0.285 nan 8.310 nan 0.000 0.467 292 V N 1.715 121.555 119.914 -0.124 0.000 2.612 292 V HA 0.453 4.573 4.120 0.000 0.000 0.301 292 V C -0.835 175.133 176.094 -0.210 0.000 1.059 292 V CA -0.598 61.611 62.300 -0.153 0.000 0.886 292 V CB 1.565 33.295 31.823 -0.155 0.000 1.007 292 V HN 0.917 nan 8.190 nan 0.000 0.426 293 I N 5.422 125.811 120.570 -0.302 0.000 2.342 293 I HA 0.350 4.520 4.170 0.000 0.000 0.291 293 I C -0.343 175.407 176.117 -0.612 0.000 1.010 293 I CA -0.362 60.645 61.300 -0.488 0.000 1.308 293 I CB 1.209 38.795 38.000 -0.690 0.000 1.400 293 I HN 0.377 nan 8.210 nan 0.000 0.488 294 L N 7.366 128.331 121.223 -0.429 0.000 2.282 294 L HA 0.383 4.723 4.340 0.000 0.000 0.287 294 L C -0.182 176.533 176.870 -0.257 0.000 1.075 294 L CA -0.290 54.382 54.840 -0.279 0.000 0.839 294 L CB -0.124 41.852 42.059 -0.140 0.000 1.219 294 L HN 0.430 nan 8.230 nan 0.000 0.434 295 F N 1.341 121.288 119.950 -0.006 0.000 2.399 295 F HA 0.090 4.617 4.527 -0.000 0.000 0.313 295 F C 1.359 177.189 175.800 0.051 0.000 1.202 295 F CA -0.307 57.700 58.000 0.011 0.000 1.192 295 F CB 0.350 39.357 39.000 0.012 0.000 1.256 295 F HN 0.500 nan 8.300 nan 0.000 0.558 296 N N 0.590 119.459 118.700 0.282 0.000 2.468 296 N HA -0.056 4.684 4.740 0.000 0.000 0.265 296 N C -1.383 174.258 175.510 0.218 0.000 1.199 296 N CA -0.165 53.001 53.050 0.193 0.000 0.928 296 N CB 0.189 38.756 38.487 0.133 0.000 1.059 296 N HN 0.582 nan 8.380 nan 0.000 0.467 297 H N 2.513 121.638 119.070 0.093 0.000 2.587 297 H HA 0.441 4.997 4.556 0.000 0.000 0.325 297 H C -0.881 174.482 175.328 0.058 0.000 1.012 297 H CA -0.556 55.537 56.048 0.074 0.000 1.213 297 H CB 1.087 30.895 29.762 0.076 0.000 1.431 297 H HN 0.593 nan 8.280 nan 0.000 0.492 298 A N 4.617 127.229 122.820 -0.348 0.000 2.396 298 A HA 0.393 4.713 4.320 0.000 0.000 0.279 298 A C 0.492 177.809 177.584 -0.444 0.000 1.165 298 A CA 0.072 51.944 52.037 -0.274 0.000 0.824 298 A CB -0.447 18.451 19.000 -0.170 0.000 1.100 298 A HN 0.865 nan 8.150 nan 0.000 0.516 299 S N 0.000 115.575 115.700 -0.209 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 299 S CB 0.000 63.213 63.200 0.021 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517