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 3m8w_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKYKRIFLVV MDSVGIGEAP DAEQFGDLGS DTIGHIAEHM NGLQMPNMVK DATA SEQUENCE LGLGNIREMK GISKVEKPLG YYTKMQEKST GKDXMTGHWE IMGLYIDTPF DATA SEQUENCE QVFPEGFPKE LLDELEEKTG RKIIGNKPAS GTEILDELGQ EQMETGSLIV DATA SEQUENCE YTSADSVLQI AAHEEVVPLD ELYKICKIAR ELTLDEKYMV GRVIARPFVG DATA SEQUENCE EPGNFTRTPN RHDYALKPFG RTVMNELKDS DYDVIAIGKI SDIYDGEGVT DATA SEQUENCE ESLRTKSNMD GMDKLVDTLN MDFTGLSFLN LVDFDALFGH RRDPQGYGEA DATA SEQUENCE LQEYDARLPE VFAKLKEDDL LLITADHGND PIHPGTDHTR EYVPLLAYSP DATA SEQUENCE SMKEGGQELP LRQTFADIGA TVAENFGVKM PEYGTSFLNE L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.395 175.510 -0.192 0.000 1.280 2 N CA 0.000 52.979 53.050 -0.118 0.000 0.885 2 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 3 K N 0.733 120.948 120.400 -0.308 0.000 1.991 3 K HA 0.073 4.394 4.320 0.001 0.000 0.207 3 K C -0.295 175.975 176.600 -0.550 0.000 1.045 3 K CA 1.329 57.339 56.287 -0.461 0.000 0.937 3 K CB 0.077 32.225 32.500 -0.587 0.000 0.720 3 K HN 0.494 nan 8.250 nan 0.000 0.438 4 Y N 0.789 120.935 120.300 -0.257 0.000 2.330 4 Y HA 0.149 4.700 4.550 0.002 0.000 0.336 4 Y C 1.036 176.820 175.900 -0.193 0.000 1.036 4 Y CA -0.483 57.493 58.100 -0.208 0.000 1.125 4 Y CB 1.692 40.026 38.460 -0.211 0.000 1.194 4 Y HN -0.045 nan 8.280 nan 0.000 0.469 5 K N 2.432 122.891 120.400 0.098 0.000 2.103 5 K HA 0.079 4.400 4.320 0.001 0.000 0.204 5 K C -0.177 176.549 176.600 0.210 0.000 1.052 5 K CA 1.092 57.466 56.287 0.145 0.000 0.945 5 K CB 0.305 32.841 32.500 0.059 0.000 0.722 5 K HN 0.673 nan 8.250 nan 0.000 0.443 6 R N 0.495 121.054 120.500 0.099 0.000 2.621 6 R HA 0.433 4.774 4.340 0.001 0.000 0.284 6 R C -1.048 175.248 176.300 -0.006 0.000 0.998 6 R CA -0.606 55.460 56.100 -0.056 0.000 0.895 6 R CB 2.023 32.043 30.300 -0.467 0.000 1.195 6 R HN 0.025 nan 8.270 nan 0.000 0.450 7 I N 2.997 123.564 120.570 -0.005 0.000 2.406 7 I HA 0.363 4.534 4.170 0.001 0.000 0.290 7 I C -0.899 175.106 176.117 -0.187 0.000 0.999 7 I CA -0.705 60.569 61.300 -0.043 0.000 1.124 7 I CB 1.330 39.349 38.000 0.032 0.000 1.289 7 I HN 0.396 nan 8.210 nan 0.000 0.441 8 F N 6.898 126.918 119.950 0.116 0.000 2.361 8 F HA 0.413 4.941 4.527 0.001 0.000 0.364 8 F C -0.242 175.613 175.800 0.092 0.000 1.117 8 F CA -0.702 57.388 58.000 0.150 0.000 1.071 8 F CB 1.359 40.464 39.000 0.174 0.000 1.188 8 F HN 0.227 nan 8.300 nan 0.000 0.464 9 L N 5.382 126.706 121.223 0.168 0.000 2.296 9 L HA 0.744 5.085 4.340 0.001 0.000 0.286 9 L C -1.143 175.865 176.870 0.229 0.000 1.023 9 L CA -0.620 54.253 54.840 0.054 0.000 0.812 9 L CB 1.410 43.267 42.059 -0.337 0.000 1.223 9 L HN 0.314 nan 8.230 nan 0.000 0.421 10 V N 6.122 126.175 119.914 0.231 0.000 2.378 10 V HA 0.419 4.540 4.120 0.001 0.000 0.288 10 V C -0.327 175.896 176.094 0.215 0.000 1.016 10 V CA -0.717 61.748 62.300 0.274 0.000 0.840 10 V CB 1.740 33.724 31.823 0.268 0.000 0.994 10 V HN 0.510 nan 8.190 nan 0.000 0.431 11 V N 6.674 126.750 119.914 0.270 0.000 2.348 11 V HA 0.349 4.470 4.120 0.001 0.000 0.270 11 V C 0.328 176.484 176.094 0.103 0.000 1.037 11 V CA -0.248 62.142 62.300 0.151 0.000 0.872 11 V CB 1.264 33.196 31.823 0.182 0.000 1.002 11 V HN 0.835 nan 8.190 nan 0.000 0.464 12 M N 4.556 124.164 119.600 0.013 0.000 2.201 12 M HA 0.245 4.726 4.480 0.001 0.000 0.345 12 M C 0.149 176.465 176.300 0.027 0.000 1.352 12 M CA -0.036 55.283 55.300 0.031 0.000 1.218 12 M CB 0.138 32.591 32.600 -0.246 0.000 1.512 12 M HN 0.526 nan 8.290 nan 0.000 0.447 13 D N 2.827 123.321 120.400 0.157 0.000 2.417 13 D HA 0.010 4.651 4.640 0.001 0.000 0.250 13 D C 0.660 176.913 176.300 -0.079 0.000 1.166 13 D CA 1.051 55.055 54.000 0.006 0.000 0.881 13 D CB 0.723 41.565 40.800 0.069 0.000 1.164 13 D HN 0.946 nan 8.370 nan 0.000 0.467 14 S N 1.156 116.594 115.700 -0.436 0.000 2.857 14 S HA -0.203 4.268 4.470 0.001 0.000 0.268 14 S C 0.250 174.763 174.600 -0.145 0.000 1.297 14 S CA 0.700 58.644 58.200 -0.426 0.000 1.280 14 S CB -2.017 61.116 63.200 -0.112 0.000 1.562 14 S HN 0.277 nan 8.310 nan 0.000 0.661 15 V N 2.929 122.743 119.914 -0.165 0.000 2.149 15 V HA 0.573 4.694 4.120 0.001 0.000 0.245 15 V C 1.476 177.461 176.094 -0.183 0.000 1.349 15 V CA 0.170 62.360 62.300 -0.183 0.000 1.289 15 V CB -0.632 30.997 31.823 -0.323 0.000 1.401 15 V HN 0.724 nan 8.190 nan 0.000 0.501 16 G N 2.087 110.798 108.800 -0.149 0.000 2.539 16 G HA2 0.489 4.449 3.960 0.001 0.000 0.258 16 G HA3 0.489 4.449 3.960 0.001 0.000 0.258 16 G C 0.112 174.950 174.900 -0.103 0.000 1.202 16 G CA -0.455 44.582 45.100 -0.104 0.000 0.851 16 G HN 0.611 nan 8.290 nan 0.000 0.556 17 I N 0.655 121.199 120.570 -0.043 0.000 3.569 17 I HA 0.496 4.667 4.170 0.001 0.000 0.334 17 I C 0.539 176.657 176.117 0.002 0.000 1.570 17 I CA 0.542 61.814 61.300 -0.045 0.000 1.082 17 I CB -0.278 37.693 38.000 -0.048 0.000 1.323 17 I HN 0.956 nan 8.210 nan 0.000 0.489 18 G N 1.684 110.487 108.800 0.005 0.000 2.528 18 G HA2 -0.093 3.868 3.960 0.001 0.000 0.681 18 G HA3 -0.093 3.868 3.960 0.001 0.000 0.681 18 G C -0.666 174.284 174.900 0.083 0.000 1.340 18 G CA -0.521 44.595 45.100 0.026 0.000 0.855 18 G HN 0.491 nan 8.290 nan 0.000 0.649 19 E N 0.789 121.004 120.200 0.025 0.000 2.568 19 E HA 0.408 4.759 4.350 0.001 0.000 0.262 19 E C 0.825 177.368 176.600 -0.095 0.000 0.961 19 E CA 0.291 56.676 56.400 -0.026 0.000 0.945 19 E CB 0.836 30.538 29.700 0.003 0.000 0.924 19 E HN 1.608 nan 8.360 nan 0.000 0.467 20 A N 4.263 126.916 122.820 -0.279 0.000 2.313 20 A HA 0.247 4.568 4.320 0.001 0.000 0.261 20 A C -1.485 175.935 177.584 -0.273 0.000 1.090 20 A CA -1.286 50.410 52.037 -0.569 0.000 0.807 20 A CB -0.011 18.700 19.000 -0.482 0.000 1.055 20 A HN 0.656 nan 8.150 nan 0.000 0.492 21 P HA -0.106 nan 4.420 nan 0.000 0.219 21 P C 0.135 177.430 177.300 -0.008 0.000 1.146 21 P CA 1.624 64.693 63.100 -0.051 0.000 0.808 21 P CB 0.035 31.730 31.700 -0.008 0.000 0.779 22 D N -1.708 118.690 120.400 -0.004 0.000 2.491 22 D HA 0.192 4.833 4.640 0.001 0.000 0.228 22 D C 1.322 177.741 176.300 0.198 0.000 1.183 22 D CA -0.364 53.692 54.000 0.094 0.000 0.827 22 D CB -0.698 40.184 40.800 0.135 0.000 0.989 22 D HN -0.002 nan 8.370 nan 0.000 0.494 23 A N 0.854 123.735 122.820 0.101 0.000 1.972 23 A HA -0.226 4.095 4.320 0.001 0.000 0.219 23 A C 2.093 179.801 177.584 0.206 0.000 1.169 23 A CA 1.452 53.569 52.037 0.133 0.000 0.635 23 A CB -0.620 18.393 19.000 0.020 0.000 0.810 23 A HN 0.360 nan 8.150 nan 0.000 0.446 24 E N 0.275 120.555 120.200 0.132 0.000 2.085 24 E HA -0.300 4.051 4.350 0.001 0.000 0.194 24 E C 2.192 178.837 176.600 0.075 0.000 0.994 24 E CA 1.569 58.026 56.400 0.096 0.000 0.801 24 E CB -0.210 29.525 29.700 0.058 0.000 0.743 24 E HN 0.894 nan 8.360 nan 0.000 0.453 25 Q N -0.883 118.940 119.800 0.039 0.000 2.437 25 Q HA -0.131 4.210 4.340 0.001 0.000 0.210 25 Q C 1.160 177.014 176.000 -0.243 0.000 0.972 25 Q CA 0.993 56.721 55.803 -0.125 0.000 0.903 25 Q CB -0.131 28.471 28.738 -0.227 0.000 0.967 25 Q HN 0.339 nan 8.270 nan 0.000 0.486 26 F N 0.446 120.390 119.950 -0.010 0.000 2.727 26 F HA 0.366 4.894 4.527 0.001 0.000 0.302 26 F C 1.381 177.192 175.800 0.019 0.000 1.097 26 F CA 0.342 58.337 58.000 -0.009 0.000 1.330 26 F CB 0.813 39.798 39.000 -0.024 0.000 1.084 26 F HN 0.229 nan 8.300 nan 0.000 0.578 27 G N 0.698 109.608 108.800 0.183 0.000 2.176 27 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 27 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 27 G C 0.188 175.238 174.900 0.251 0.000 1.024 27 G CA 0.417 45.619 45.100 0.169 0.000 0.755 27 G HN 0.336 nan 8.290 nan 0.000 0.507 28 D N 0.009 120.534 120.400 0.208 0.000 2.462 28 D HA 0.203 4.844 4.640 0.001 0.000 0.221 28 D C 1.555 177.933 176.300 0.130 0.000 1.173 28 D CA -0.269 53.802 54.000 0.118 0.000 0.831 28 D CB 0.216 40.989 40.800 -0.046 0.000 1.001 28 D HN 0.486 nan 8.370 nan 0.000 0.499 29 L N 0.138 121.457 121.223 0.160 0.000 2.514 29 L HA 0.149 4.490 4.340 0.001 0.000 0.280 29 L C 1.749 178.722 176.870 0.172 0.000 1.223 29 L CA 0.807 55.724 54.840 0.129 0.000 0.864 29 L CB 0.346 42.467 42.059 0.103 0.000 1.118 29 L HN 0.300 nan 8.230 nan 0.000 0.494 30 G N 1.519 110.402 108.800 0.138 0.000 2.205 30 G HA2 -0.308 3.653 3.960 0.001 0.000 0.261 30 G HA3 -0.308 3.653 3.960 0.001 0.000 0.261 30 G C 0.352 175.393 174.900 0.236 0.000 0.980 30 G CA 0.307 45.513 45.100 0.176 0.000 0.632 30 G HN 0.811 nan 8.290 nan 0.000 0.533 31 S N -0.086 115.710 115.700 0.160 0.000 2.562 31 S HA 0.493 4.964 4.470 0.001 0.000 0.281 31 S C -0.278 174.305 174.600 -0.027 0.000 1.333 31 S CA 0.564 58.817 58.200 0.089 0.000 1.052 31 S CB 2.096 65.214 63.200 -0.137 0.000 0.884 31 S HN 0.704 nan 8.310 nan 0.000 0.506 32 D N 1.233 121.562 120.400 -0.118 0.000 2.362 32 D HA 0.215 4.856 4.640 0.001 0.000 0.228 32 D C 0.677 176.809 176.300 -0.281 0.000 1.326 32 D CA -0.361 53.447 54.000 -0.320 0.000 0.927 32 D CB 0.593 40.995 40.800 -0.664 0.000 1.501 32 D HN 0.472 nan 8.370 nan 0.000 0.519 33 T N 2.267 116.714 114.554 -0.179 0.000 2.588 33 T HA -0.063 4.288 4.350 0.001 0.000 0.261 33 T C 2.114 176.639 174.700 -0.292 0.000 1.069 33 T CA 1.244 63.217 62.100 -0.212 0.000 1.172 33 T CB -0.085 68.660 68.868 -0.205 0.000 0.863 33 T HN 0.463 nan 8.240 nan 0.000 0.408 34 I N 1.208 121.615 120.570 -0.271 0.000 2.226 34 I HA -0.113 4.058 4.170 0.001 0.000 0.245 34 I C 2.909 178.913 176.117 -0.188 0.000 1.100 34 I CA 1.358 62.508 61.300 -0.250 0.000 1.374 34 I CB -0.866 37.018 38.000 -0.194 0.000 1.057 34 I HN 0.346 nan 8.210 nan 0.000 0.413 35 G N -0.153 108.529 108.800 -0.196 0.000 2.446 35 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 35 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 35 G C 1.438 176.283 174.900 -0.092 0.000 1.168 35 G CA 0.987 45.983 45.100 -0.173 0.000 0.771 35 G HN 0.474 nan 8.290 nan 0.000 0.551 36 H N -0.311 118.721 119.070 -0.063 0.000 2.428 36 H HA 0.150 4.707 4.556 0.002 0.000 0.296 36 H C 2.602 177.910 175.328 -0.033 0.000 1.062 36 H CA 0.384 56.411 56.048 -0.034 0.000 1.350 36 H CB 0.144 29.892 29.762 -0.024 0.000 1.403 36 H HN 0.306 nan 8.280 nan 0.000 0.533 37 I N 0.740 121.313 120.570 0.005 0.000 2.179 37 I HA -0.276 3.895 4.170 0.001 0.000 0.242 37 I C 2.752 178.884 176.117 0.024 0.000 1.088 37 I CA 0.962 62.239 61.300 -0.039 0.000 1.357 37 I CB -0.277 37.593 38.000 -0.216 0.000 1.051 37 I HN 0.296 nan 8.210 nan 0.000 0.409 38 A N 0.360 123.170 122.820 -0.017 0.000 1.908 38 A HA -0.261 4.060 4.320 0.001 0.000 0.218 38 A C 2.228 179.825 177.584 0.022 0.000 1.181 38 A CA 1.944 53.976 52.037 -0.009 0.000 0.627 38 A CB -0.661 18.317 19.000 -0.036 0.000 0.818 38 A HN 0.475 nan 8.150 nan 0.000 0.445 39 E N -1.686 118.546 120.200 0.052 0.000 2.077 39 E HA -0.231 4.120 4.350 0.001 0.000 0.193 39 E C 1.967 178.604 176.600 0.061 0.000 0.989 39 E CA 1.373 57.809 56.400 0.060 0.000 0.800 39 E CB -0.278 29.483 29.700 0.101 0.000 0.746 39 E HN 0.889 nan 8.360 nan 0.000 0.452 40 H N 0.190 119.266 119.070 0.011 0.000 2.353 40 H HA -0.048 4.509 4.556 0.002 0.000 0.300 40 H C 1.778 177.105 175.328 -0.001 0.000 1.090 40 H CA 1.425 57.475 56.048 0.004 0.000 1.327 40 H CB 0.178 29.945 29.762 0.008 0.000 1.383 40 H HN 0.018 nan 8.280 nan 0.000 0.508 41 M N 0.297 119.924 119.600 0.046 0.000 2.630 41 M HA -0.045 4.435 4.480 0.001 0.000 0.254 41 M C 0.773 177.044 176.300 -0.049 0.000 1.092 41 M CA 0.643 55.941 55.300 -0.002 0.000 1.087 41 M CB -1.130 31.490 32.600 0.033 0.000 1.453 41 M HN 0.406 nan 8.290 nan 0.000 0.509 42 N N 1.858 120.525 118.700 -0.054 0.000 2.740 42 N HA -0.118 4.623 4.740 0.001 0.000 0.248 42 N C -0.073 175.419 175.510 -0.029 0.000 1.062 42 N CA 1.214 54.237 53.050 -0.045 0.000 0.704 42 N CB -1.045 37.407 38.487 -0.059 0.000 0.968 42 N HN 0.719 nan 8.380 nan 0.000 0.547 43 G N -0.760 108.027 108.800 -0.021 0.000 3.448 43 G HA2 0.076 4.037 3.960 0.001 0.000 0.685 43 G HA3 0.076 4.037 3.960 0.001 0.000 0.685 43 G C -0.942 173.948 174.900 -0.017 0.000 1.151 43 G CA -0.363 44.724 45.100 -0.021 0.000 1.023 43 G HN 0.521 nan 8.290 nan 0.000 0.499 44 L N 1.981 123.192 121.223 -0.019 0.000 2.349 44 L HA 0.549 4.890 4.340 0.001 0.000 0.275 44 L C 0.840 177.699 176.870 -0.017 0.000 1.115 44 L CA 0.002 54.832 54.840 -0.016 0.000 0.820 44 L CB 1.121 43.163 42.059 -0.027 0.000 1.135 44 L HN 0.621 nan 8.230 nan 0.000 0.445 45 Q N 6.422 126.215 119.800 -0.010 0.000 2.503 45 Q HA 0.361 4.702 4.340 0.001 0.000 0.227 45 Q C -0.752 175.242 176.000 -0.011 0.000 1.109 45 Q CA 0.261 56.056 55.803 -0.014 0.000 0.922 45 Q CB 0.545 29.276 28.738 -0.012 0.000 1.249 45 Q HN 0.603 nan 8.270 nan 0.000 0.530 46 M N 3.215 122.805 119.600 -0.017 0.000 2.952 46 M HA 0.204 4.685 4.480 0.001 0.000 0.259 46 M C -1.893 174.390 176.300 -0.028 0.000 1.306 46 M CA -1.580 53.710 55.300 -0.016 0.000 0.626 46 M CB 1.155 33.756 32.600 0.002 0.000 1.423 46 M HN 0.202 nan 8.290 nan 0.000 0.459 47 P HA -0.111 nan 4.420 nan 0.000 0.220 47 P C 0.326 177.615 177.300 -0.019 0.000 1.148 47 P CA 1.645 64.726 63.100 -0.031 0.000 0.803 47 P CB 0.073 31.754 31.700 -0.031 0.000 0.782 48 N N -0.981 117.706 118.700 -0.021 0.000 2.250 48 N HA 0.009 4.749 4.740 0.001 0.000 0.181 48 N C 1.947 177.508 175.510 0.085 0.000 1.017 48 N CA 0.809 53.885 53.050 0.043 0.000 0.866 48 N CB -0.415 38.025 38.487 -0.079 0.000 0.985 48 N HN -0.056 nan 8.380 nan 0.000 0.429 49 M N 0.459 120.076 119.600 0.029 0.000 2.159 49 M HA -0.057 4.424 4.480 0.001 0.000 0.263 49 M C 1.898 178.188 176.300 -0.015 0.000 1.063 49 M CA 0.936 56.261 55.300 0.041 0.000 1.110 49 M CB -0.676 31.958 32.600 0.056 0.000 1.374 49 M HN 0.038 nan 8.290 nan 0.000 0.411 50 V N 0.443 120.336 119.914 -0.036 0.000 2.343 50 V HA -0.281 3.840 4.120 0.001 0.000 0.247 50 V C 2.331 178.366 176.094 -0.098 0.000 1.051 50 V CA 1.667 63.923 62.300 -0.074 0.000 1.036 50 V CB -0.654 31.129 31.823 -0.066 0.000 0.654 50 V HN 0.458 nan 8.190 nan 0.000 0.451 51 K N -0.320 120.035 120.400 -0.074 0.000 2.103 51 K HA -0.142 4.178 4.320 0.001 0.000 0.207 51 K C 2.037 178.523 176.600 -0.190 0.000 1.048 51 K CA 1.359 57.578 56.287 -0.115 0.000 0.930 51 K CB -0.294 32.160 32.500 -0.076 0.000 0.716 51 K HN 0.369 nan 8.250 nan 0.000 0.444 52 L N -0.860 120.262 121.223 -0.168 0.000 2.201 52 L HA -0.080 4.261 4.340 0.001 0.000 0.212 52 L C 1.281 178.062 176.870 -0.150 0.000 1.105 52 L CA 1.089 55.810 54.840 -0.199 0.000 0.775 52 L CB -0.079 41.928 42.059 -0.088 0.000 0.913 52 L HN 0.548 nan 8.230 nan 0.000 0.440 53 G N -1.201 107.489 108.800 -0.183 0.000 2.151 53 G HA2 -0.216 3.744 3.960 0.001 0.000 0.140 53 G HA3 -0.216 3.744 3.960 0.001 0.000 0.140 53 G C 0.496 175.209 174.900 -0.311 0.000 1.020 53 G CA 0.079 44.980 45.100 -0.331 0.000 0.688 53 G HN 0.118 nan 8.290 nan 0.000 0.500 54 L N 1.446 122.570 121.223 -0.164 0.000 2.013 54 L HA 0.166 4.507 4.340 0.001 0.000 0.212 54 L C 2.609 179.385 176.870 -0.158 0.000 1.073 54 L CA 3.585 58.352 54.840 -0.121 0.000 0.753 54 L CB -0.705 41.312 42.059 -0.070 0.000 0.890 54 L HN 0.393 nan 8.230 nan 0.000 0.432 55 G N -1.201 107.495 108.800 -0.172 0.000 2.471 55 G HA2 -0.248 3.713 3.960 0.001 0.000 0.219 55 G HA3 -0.248 3.713 3.960 0.001 0.000 0.219 55 G C 1.386 176.158 174.900 -0.213 0.000 1.125 55 G CA 0.720 45.723 45.100 -0.162 0.000 0.775 55 G HN 0.556 nan 8.290 nan 0.000 0.548 56 N N 0.299 118.780 118.700 -0.365 0.000 2.331 56 N HA -0.010 4.731 4.740 0.001 0.000 0.180 56 N C 2.079 177.408 175.510 -0.302 0.000 1.019 56 N CA 0.578 53.323 53.050 -0.509 0.000 0.881 56 N CB 0.037 37.789 38.487 -1.225 0.000 0.972 56 N HN 0.345 nan 8.380 nan 0.000 0.435 57 I N 0.084 120.532 120.570 -0.203 0.000 2.193 57 I HA -0.103 4.068 4.170 0.001 0.000 0.240 57 I C 1.097 177.178 176.117 -0.060 0.000 1.084 57 I CA 0.910 62.200 61.300 -0.017 0.000 1.365 57 I CB 0.118 38.109 38.000 -0.016 0.000 1.064 57 I HN -0.030 nan 8.210 nan 0.000 0.410 58 R N 0.763 121.209 120.500 -0.090 0.000 2.522 58 R HA 0.227 4.568 4.340 0.001 0.000 0.273 58 R C -1.235 175.012 176.300 -0.087 0.000 1.133 58 R CA -0.467 55.583 56.100 -0.083 0.000 0.969 58 R CB 1.575 31.825 30.300 -0.082 0.000 1.235 58 R HN 0.059 nan 8.270 nan 0.000 0.433 59 E N 4.473 124.627 120.200 -0.076 0.000 2.259 59 E HA 0.234 4.584 4.350 0.001 0.000 0.281 59 E C -0.307 176.255 176.600 -0.062 0.000 1.037 59 E CA 0.237 56.594 56.400 -0.071 0.000 0.854 59 E CB 1.342 31.004 29.700 -0.062 0.000 1.051 59 E HN 0.335 nan 8.360 nan 0.000 0.409 60 M N 1.578 121.141 119.600 -0.062 0.000 2.704 60 M HA 0.300 4.781 4.480 0.001 0.000 0.284 60 M C -0.448 175.824 176.300 -0.045 0.000 1.275 60 M CA -0.946 54.320 55.300 -0.056 0.000 0.811 60 M CB 1.863 34.422 32.600 -0.070 0.000 1.741 60 M HN 0.132 nan 8.290 nan 0.000 0.458 61 K N 0.597 120.976 120.400 -0.035 0.000 2.419 61 K HA 0.245 4.565 4.320 0.001 0.000 0.282 61 K C 0.809 177.390 176.600 -0.031 0.000 1.056 61 K CA 1.417 57.688 56.287 -0.027 0.000 1.035 61 K CB -0.172 32.319 32.500 -0.016 0.000 0.921 61 K HN 0.825 nan 8.250 nan 0.000 0.472 62 G N 3.841 112.622 108.800 -0.032 0.000 2.179 62 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 62 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 62 G C 0.107 174.982 174.900 -0.040 0.000 0.977 62 G CA 0.249 45.329 45.100 -0.033 0.000 0.641 62 G HN 0.616 nan 8.290 nan 0.000 0.533 63 I N 2.140 122.681 120.570 -0.048 0.000 2.502 63 I HA 0.403 4.574 4.170 0.001 0.000 0.276 63 I C 0.036 176.112 176.117 -0.069 0.000 1.057 63 I CA -0.424 60.841 61.300 -0.059 0.000 1.163 63 I CB 1.563 39.525 38.000 -0.064 0.000 1.288 63 I HN 0.044 nan 8.210 nan 0.000 0.479 64 S N 4.607 120.264 115.700 -0.071 0.000 2.690 64 S HA 0.462 4.933 4.470 0.001 0.000 0.291 64 S C -0.172 174.366 174.600 -0.104 0.000 1.138 64 S CA -0.922 57.231 58.200 -0.077 0.000 1.013 64 S CB 1.574 64.736 63.200 -0.064 0.000 1.053 64 S HN 0.575 nan 8.310 nan 0.000 0.539 65 K N 0.141 120.473 120.400 -0.112 0.000 2.258 65 K HA 0.475 4.796 4.320 0.001 0.000 0.264 65 K C -0.257 176.263 176.600 -0.133 0.000 1.007 65 K CA -0.697 55.500 56.287 -0.151 0.000 0.941 65 K CB 0.250 32.663 32.500 -0.146 0.000 0.966 65 K HN 0.365 nan 8.250 nan 0.000 0.480 66 V N -0.994 118.822 119.914 -0.162 0.000 2.815 66 V HA 0.244 4.365 4.120 0.001 0.000 0.314 66 V C 0.998 177.022 176.094 -0.116 0.000 1.064 66 V CA -0.842 61.381 62.300 -0.128 0.000 0.952 66 V CB 1.575 33.319 31.823 -0.132 0.000 1.020 66 V HN 1.024 nan 8.190 nan 0.000 0.439 67 E N 1.784 121.935 120.200 -0.083 0.000 2.077 67 E HA -0.089 4.262 4.350 0.001 0.000 0.193 67 E C 1.074 177.637 176.600 -0.062 0.000 0.989 67 E CA 1.638 58.001 56.400 -0.063 0.000 0.800 67 E CB 0.152 29.823 29.700 -0.048 0.000 0.746 67 E HN 0.761 nan 8.360 nan 0.000 0.452 68 K N 0.522 120.878 120.400 -0.073 0.000 2.646 68 K HA 0.280 4.601 4.320 0.001 0.000 0.210 68 K C -2.711 173.829 176.600 -0.100 0.000 1.020 68 K CA -2.233 54.011 56.287 -0.072 0.000 1.040 68 K CB 1.212 33.677 32.500 -0.058 0.000 1.253 68 K HN -0.069 nan 8.250 nan 0.000 0.532 69 P HA 0.017 nan 4.420 nan 0.000 0.269 69 P C 0.689 177.902 177.300 -0.144 0.000 1.209 69 P CA -0.229 62.785 63.100 -0.145 0.000 0.776 69 P CB 0.805 32.427 31.700 -0.130 0.000 0.876 70 L N 0.453 121.537 121.223 -0.230 0.000 2.079 70 L HA -0.027 4.313 4.340 0.001 0.000 0.210 70 L C 1.469 178.299 176.870 -0.067 0.000 1.081 70 L CA 1.803 56.458 54.840 -0.309 0.000 0.752 70 L CB -0.700 40.843 42.059 -0.861 0.000 0.896 70 L HN 0.555 nan 8.230 nan 0.000 0.433 71 G N -3.078 105.703 108.800 -0.032 0.000 3.176 71 G HA2 0.438 4.399 3.960 0.001 0.000 0.272 71 G HA3 0.438 4.399 3.960 0.001 0.000 0.272 71 G C -1.693 173.253 174.900 0.077 0.000 1.349 71 G CA -0.591 44.612 45.100 0.172 0.000 0.953 71 G HN -0.183 nan 8.290 nan 0.000 0.559 72 Y N -0.452 119.917 120.300 0.115 0.000 2.316 72 Y HA 0.532 5.083 4.550 0.001 0.000 0.324 72 Y C -0.018 175.910 175.900 0.047 0.000 1.267 72 Y CA 0.168 58.279 58.100 0.018 0.000 1.311 72 Y CB 1.501 39.919 38.460 -0.070 0.000 1.267 72 Y HN 0.612 nan 8.280 nan 0.000 0.516 73 Y N -1.403 118.918 120.300 0.034 0.000 2.552 73 Y HA 0.757 5.308 4.550 0.001 0.000 0.337 73 Y C -0.645 175.209 175.900 -0.077 0.000 1.094 73 Y CA -1.043 57.029 58.100 -0.046 0.000 1.028 73 Y CB 1.834 40.257 38.460 -0.062 0.000 1.321 73 Y HN 0.667 nan 8.280 nan 0.000 0.456 74 T N 0.832 115.389 114.554 0.005 0.000 2.661 74 T HA 0.447 4.798 4.350 0.001 0.000 0.303 74 T C -1.947 172.725 174.700 -0.048 0.000 1.658 74 T CA -1.059 61.008 62.100 -0.055 0.000 0.974 74 T CB 1.294 70.069 68.868 -0.155 0.000 1.857 74 T HN 0.750 nan 8.240 nan 0.000 0.475 75 K N 0.859 121.212 120.400 -0.078 0.000 2.238 75 K HA 0.763 5.084 4.320 0.001 0.000 0.239 75 K C -0.709 175.909 176.600 0.030 0.000 0.987 75 K CA -0.991 55.261 56.287 -0.058 0.000 0.857 75 K CB 1.819 34.201 32.500 -0.197 0.000 1.154 75 K HN 0.484 nan 8.250 nan 0.000 0.439 76 M N 1.487 121.170 119.600 0.139 0.000 2.465 76 M HA 0.277 4.758 4.480 0.001 0.000 0.316 76 M C -0.702 175.912 176.300 0.523 0.000 1.121 76 M CA -0.778 54.692 55.300 0.282 0.000 0.934 76 M CB 2.175 34.907 32.600 0.220 0.000 1.692 76 M HN 0.532 nan 8.290 nan 0.000 0.444 77 Q N 1.988 122.067 119.800 0.465 0.000 2.256 77 Q HA 0.280 4.621 4.340 0.001 0.000 0.257 77 Q C -1.000 175.049 176.000 0.082 0.000 0.936 77 Q CA -0.427 55.553 55.803 0.295 0.000 0.903 77 Q CB 1.834 30.698 28.738 0.210 0.000 1.263 77 Q HN 0.679 nan 8.270 nan 0.000 0.440 78 E N 2.762 122.827 120.200 -0.226 0.000 2.290 78 E HA 0.012 4.363 4.350 0.001 0.000 0.277 78 E C -0.080 176.329 176.600 -0.317 0.000 1.035 78 E CA -0.034 55.914 56.400 -0.752 0.000 0.873 78 E CB 0.911 30.144 29.700 -0.777 0.000 1.029 78 E HN 0.513 nan 8.360 nan 0.000 0.419 79 K N 1.772 122.029 120.400 -0.237 0.000 2.276 79 K HA 0.149 4.470 4.320 0.001 0.000 0.198 79 K C 0.051 176.700 176.600 0.082 0.000 1.052 79 K CA 0.189 56.477 56.287 0.003 0.000 0.984 79 K CB 0.400 32.962 32.500 0.104 0.000 0.836 79 K HN 0.355 nan 8.250 nan 0.000 0.490 80 S N 0.399 116.035 115.700 -0.108 0.000 2.576 80 S HA -0.011 4.459 4.470 0.001 0.000 0.272 80 S C 0.942 175.465 174.600 -0.128 0.000 1.352 80 S CA -0.012 58.010 58.200 -0.297 0.000 1.021 80 S CB 1.209 64.203 63.200 -0.344 0.000 0.887 80 S HN 0.323 nan 8.310 nan 0.000 0.542 81 T N 1.768 116.242 114.554 -0.134 0.000 2.708 81 T HA 0.022 4.373 4.350 0.001 0.000 0.266 81 T C 1.128 175.918 174.700 0.151 0.000 1.037 81 T CA 1.264 63.377 62.100 0.021 0.000 1.146 81 T CB -0.459 68.394 68.868 -0.026 0.000 0.865 81 T HN 0.736 nan 8.240 nan 0.000 0.435 82 G N 0.887 109.724 108.800 0.063 0.000 2.502 82 G HA2 0.487 4.448 3.960 0.001 0.000 0.305 82 G HA3 0.487 4.448 3.960 0.001 0.000 0.305 82 G C 0.145 175.057 174.900 0.019 0.000 1.190 82 G CA -0.739 44.430 45.100 0.116 0.000 0.933 82 G HN 0.478 nan 8.290 nan 0.000 0.503 83 K N -0.667 119.727 120.400 -0.010 0.000 2.537 83 K HA 0.188 4.509 4.320 0.001 0.000 0.206 83 K C -0.248 176.341 176.600 -0.017 0.000 1.041 83 K CA -0.440 55.790 56.287 -0.095 0.000 1.090 83 K CB 0.337 32.671 32.500 -0.277 0.000 0.833 83 K HN 0.610 nan 8.250 nan 0.000 0.493 87 T N 0.629 114.877 114.554 -0.509 0.000 2.624 87 T HA -0.147 4.204 4.350 0.001 0.000 0.268 87 T C 1.653 176.352 174.700 -0.001 0.000 1.041 87 T CA 2.320 64.309 62.100 -0.184 0.000 1.159 87 T CB -0.901 67.928 68.868 -0.064 0.000 0.863 87 T HN 0.616 nan 8.240 nan 0.000 0.434 88 G N 0.767 109.625 108.800 0.096 0.000 2.446 88 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 88 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 88 G C 1.384 176.477 174.900 0.321 0.000 1.168 88 G CA 0.717 46.009 45.100 0.320 0.000 0.771 88 G HN 0.573 nan 8.290 nan 0.000 0.551 89 H N -1.090 118.064 119.070 0.140 0.000 2.389 89 H HA -0.063 4.494 4.556 0.001 0.000 0.299 89 H C 2.437 178.067 175.328 0.505 0.000 1.081 89 H CA 1.300 57.494 56.048 0.242 0.000 1.345 89 H CB 0.037 29.729 29.762 -0.118 0.000 1.393 89 H HN 0.437 nan 8.280 nan 0.000 0.520 90 W N 1.516 122.964 121.300 0.246 0.000 2.388 90 W HA -0.059 4.603 4.660 0.002 0.000 0.294 90 W C 2.449 179.141 176.519 0.289 0.000 1.212 90 W CA 0.370 57.884 57.345 0.281 0.000 1.271 90 W CB -0.846 28.680 29.460 0.109 0.000 1.126 90 W HN 0.315 nan 8.180 nan 0.000 0.535 91 E N 0.427 120.902 120.200 0.458 0.000 2.072 91 E HA -0.175 4.176 4.350 0.001 0.000 0.191 91 E C 2.129 178.977 176.600 0.413 0.000 0.985 91 E CA 1.375 57.986 56.400 0.352 0.000 0.801 91 E CB -0.400 29.415 29.700 0.192 0.000 0.750 91 E HN 0.123 nan 8.360 nan 0.000 0.452 92 I N 0.736 121.589 120.570 0.471 0.000 2.185 92 I HA -0.293 3.877 4.170 0.001 0.000 0.246 92 I C 2.053 178.364 176.117 0.323 0.000 1.088 92 I CA 0.972 62.499 61.300 0.379 0.000 1.347 92 I CB -0.086 38.096 38.000 0.305 0.000 1.041 92 I HN 0.290 nan 8.210 nan 0.000 0.415 93 M N -0.096 119.749 119.600 0.409 0.000 2.568 93 M HA 0.171 4.652 4.480 0.001 0.000 0.226 93 M C 1.257 177.705 176.300 0.246 0.000 1.148 93 M CA 0.666 56.144 55.300 0.297 0.000 1.007 93 M CB -0.317 32.464 32.600 0.301 0.000 1.651 93 M HN 0.469 nan 8.290 nan 0.000 0.488 94 G N 0.307 109.282 108.800 0.291 0.000 2.175 94 G HA2 -0.138 3.822 3.960 0.001 0.000 0.182 94 G HA3 -0.138 3.822 3.960 0.001 0.000 0.182 94 G C -0.013 175.136 174.900 0.414 0.000 1.003 94 G CA -0.482 44.791 45.100 0.288 0.000 0.666 94 G HN 0.388 nan 8.290 nan 0.000 0.506 95 L N -0.616 120.848 121.223 0.401 0.000 2.376 95 L HA 0.804 5.145 4.340 0.001 0.000 0.267 95 L C 0.047 177.041 176.870 0.206 0.000 1.035 95 L CA -1.524 53.563 54.840 0.412 0.000 0.800 95 L CB 1.311 43.576 42.059 0.342 0.000 1.290 95 L HN 0.137 nan 8.230 nan 0.000 0.462 96 Y N 1.346 121.531 120.300 -0.191 0.000 2.373 96 Y HA 0.512 5.063 4.550 0.002 0.000 0.336 96 Y C -1.019 174.855 175.900 -0.044 0.000 0.979 96 Y CA -0.912 56.974 58.100 -0.357 0.000 1.080 96 Y CB 1.195 39.065 38.460 -0.985 0.000 1.190 96 Y HN 0.197 nan 8.280 nan 0.000 0.446 97 I N 6.353 126.529 120.570 -0.657 0.000 2.405 97 I HA 0.143 4.314 4.170 0.001 0.000 0.280 97 I C 0.450 176.258 176.117 -0.516 0.000 1.027 97 I CA -0.403 60.736 61.300 -0.268 0.000 1.161 97 I CB 0.971 38.998 38.000 0.044 0.000 1.300 97 I HN 0.839 nan 8.210 nan 0.000 0.463 98 D N 4.138 124.351 120.400 -0.312 0.000 2.149 98 D HA -0.080 4.561 4.640 0.001 0.000 0.201 98 D C 0.331 176.589 176.300 -0.069 0.000 0.972 98 D CA 1.242 55.150 54.000 -0.153 0.000 0.835 98 D CB 0.567 41.408 40.800 0.068 0.000 0.966 98 D HN 0.404 nan 8.370 nan 0.000 0.476 99 T N 3.091 117.638 114.554 -0.011 0.000 2.753 99 T HA 0.363 4.714 4.350 0.001 0.000 0.297 99 T C -2.466 172.191 174.700 -0.072 0.000 0.981 99 T CA -1.326 60.754 62.100 -0.033 0.000 0.956 99 T CB 1.714 70.554 68.868 -0.047 0.000 0.936 99 T HN 0.104 nan 8.240 nan 0.000 0.463 100 P HA 0.392 nan 4.420 nan 0.000 0.281 100 P C -0.674 176.515 177.300 -0.184 0.000 1.249 100 P CA -0.751 62.295 63.100 -0.090 0.000 0.810 100 P CB 0.639 32.328 31.700 -0.020 0.000 1.008 101 F N 0.535 120.453 119.950 -0.054 0.000 2.429 101 F HA 0.189 4.717 4.527 0.001 0.000 0.348 101 F C 1.465 177.218 175.800 -0.078 0.000 1.109 101 F CA 0.321 58.295 58.000 -0.044 0.000 1.232 101 F CB 0.492 39.428 39.000 -0.107 0.000 1.157 101 F HN 0.103 nan 8.300 nan 0.000 0.564 102 Q N 2.359 122.220 119.800 0.101 0.000 2.235 102 Q HA 0.558 4.899 4.340 0.001 0.000 0.256 102 Q C -0.483 175.323 176.000 -0.323 0.000 0.951 102 Q CA -0.779 54.909 55.803 -0.191 0.000 0.890 102 Q CB 2.349 30.904 28.738 -0.306 0.000 1.279 102 Q HN 0.563 nan 8.270 nan 0.000 0.444 103 V N -1.378 118.219 119.914 -0.528 0.000 2.881 103 V HA 0.672 4.793 4.120 0.001 0.000 0.316 103 V C -0.740 174.869 176.094 -0.810 0.000 1.070 103 V CA -0.755 61.269 62.300 -0.460 0.000 0.976 103 V CB 1.311 32.980 31.823 -0.257 0.000 1.038 103 V HN 0.619 nan 8.190 nan 0.000 0.446 104 F N 2.472 122.298 119.950 -0.206 0.000 2.584 104 F HA 0.482 5.010 4.527 0.001 0.000 0.328 104 F C -1.645 174.002 175.800 -0.255 0.000 1.407 104 F CA -1.717 56.102 58.000 -0.301 0.000 1.145 104 F CB 1.403 39.996 39.000 -0.678 0.000 1.440 104 F HN 0.405 nan 8.300 nan 0.000 0.580 105 P HA -0.145 nan 4.420 nan 0.000 0.222 105 P C 0.556 177.840 177.300 -0.026 0.000 1.147 105 P CA 1.439 64.513 63.100 -0.044 0.000 0.790 105 P CB 0.505 32.182 31.700 -0.038 0.000 0.780 106 E N -0.320 119.872 120.200 -0.014 0.000 2.558 106 E HA 0.332 4.683 4.350 0.001 0.000 0.205 106 E C 1.129 177.723 176.600 -0.009 0.000 1.006 106 E CA 0.059 56.459 56.400 -0.001 0.000 0.961 106 E CB 0.322 30.031 29.700 0.015 0.000 1.044 106 E HN 0.210 nan 8.360 nan 0.000 0.465 107 G N 1.039 109.798 108.800 -0.069 0.000 2.757 107 G HA2 -0.247 3.714 3.960 0.001 0.000 0.638 107 G HA3 -0.247 3.714 3.960 0.001 0.000 0.638 107 G C -0.535 174.233 174.900 -0.219 0.000 1.344 107 G CA -0.877 44.121 45.100 -0.170 0.000 0.855 107 G HN 0.111 nan 8.290 nan 0.000 0.537 108 F N 1.084 120.969 119.950 -0.108 0.000 2.375 108 F HA 0.519 5.046 4.527 0.000 0.000 0.333 108 F C -1.269 174.451 175.800 -0.135 0.000 1.104 108 F CA -1.411 56.403 58.000 -0.310 0.000 1.149 108 F CB 0.934 39.639 39.000 -0.492 0.000 1.190 108 F HN 0.258 nan 8.300 nan 0.000 0.533 109 P HA -0.005 nan 4.420 nan 0.000 0.268 109 P C 0.642 177.932 177.300 -0.017 0.000 1.205 109 P CA -0.218 62.938 63.100 0.093 0.000 0.771 109 P CB 0.686 32.525 31.700 0.233 0.000 0.858 110 K N 2.620 123.025 120.400 0.008 0.000 2.107 110 K HA -0.278 4.043 4.320 0.001 0.000 0.211 110 K C 1.125 177.693 176.600 -0.054 0.000 1.049 110 K CA 2.034 58.311 56.287 -0.018 0.000 0.927 110 K CB -0.063 32.443 32.500 0.010 0.000 0.714 110 K HN 0.390 nan 8.250 nan 0.000 0.452 111 E N 0.679 120.864 120.200 -0.025 0.000 2.160 111 E HA -0.199 4.152 4.350 0.001 0.000 0.195 111 E C 1.790 178.299 176.600 -0.151 0.000 0.991 111 E CA 1.170 57.566 56.400 -0.006 0.000 0.810 111 E CB -0.148 29.650 29.700 0.162 0.000 0.742 111 E HN 0.264 nan 8.360 nan 0.000 0.466 112 L N 0.075 121.032 121.223 -0.443 0.000 2.068 112 L HA -0.014 4.327 4.340 0.001 0.000 0.204 112 L C 1.832 178.488 176.870 -0.356 0.000 1.076 112 L CA 1.468 55.913 54.840 -0.659 0.000 0.753 112 L CB -0.224 41.133 42.059 -1.170 0.000 0.910 112 L HN 0.114 nan 8.230 nan 0.000 0.439 113 L N -0.509 120.552 121.223 -0.270 0.000 2.141 113 L HA -0.153 4.188 4.340 0.001 0.000 0.209 113 L C 2.165 178.962 176.870 -0.121 0.000 1.094 113 L CA 0.961 55.693 54.840 -0.181 0.000 0.763 113 L CB -0.920 41.069 42.059 -0.116 0.000 0.908 113 L HN 0.278 nan 8.230 nan 0.000 0.437 114 D N 0.169 120.510 120.400 -0.098 0.000 2.117 114 D HA -0.219 4.422 4.640 0.001 0.000 0.197 114 D C 2.067 178.330 176.300 -0.063 0.000 0.987 114 D CA 1.221 55.184 54.000 -0.062 0.000 0.829 114 D CB 0.067 40.844 40.800 -0.039 0.000 0.961 114 D HN 0.360 nan 8.370 nan 0.000 0.460 115 E N -0.348 119.804 120.200 -0.079 0.000 2.152 115 E HA -0.117 4.234 4.350 0.001 0.000 0.192 115 E C 1.997 178.550 176.600 -0.078 0.000 0.983 115 E CA 0.169 56.530 56.400 -0.065 0.000 0.818 115 E CB 0.007 29.676 29.700 -0.052 0.000 0.758 115 E HN 0.029 nan 8.360 nan 0.000 0.467 116 L N 1.584 122.739 121.223 -0.113 0.000 2.046 116 L HA -0.170 4.171 4.340 0.001 0.000 0.208 116 L C 2.170 178.991 176.870 -0.082 0.000 1.077 116 L CA 2.030 56.801 54.840 -0.114 0.000 0.747 116 L CB -0.515 41.449 42.059 -0.160 0.000 0.896 116 L HN 0.187 nan 8.230 nan 0.000 0.432 117 E N -0.661 119.495 120.200 -0.073 0.000 2.077 117 E HA -0.307 4.044 4.350 0.001 0.000 0.193 117 E C 2.108 178.683 176.600 -0.041 0.000 0.989 117 E CA 1.509 57.878 56.400 -0.051 0.000 0.800 117 E CB -0.153 29.521 29.700 -0.043 0.000 0.746 117 E HN 0.674 nan 8.360 nan 0.000 0.452 118 E N 0.310 120.486 120.200 -0.040 0.000 2.077 118 E HA -0.201 4.150 4.350 0.001 0.000 0.193 118 E C 1.888 178.470 176.600 -0.030 0.000 0.989 118 E CA 1.223 57.604 56.400 -0.030 0.000 0.800 118 E CB 0.138 29.822 29.700 -0.027 0.000 0.746 118 E HN 0.132 nan 8.360 nan 0.000 0.452 119 K N -0.720 119.658 120.400 -0.038 0.000 2.296 119 K HA -0.034 4.287 4.320 0.001 0.000 0.200 119 K C 2.013 178.592 176.600 -0.036 0.000 1.048 119 K CA 1.440 57.705 56.287 -0.036 0.000 0.966 119 K CB 0.266 32.741 32.500 -0.042 0.000 0.754 119 K HN 0.242 nan 8.250 nan 0.000 0.466 120 T N -4.073 110.457 114.554 -0.040 0.000 2.990 120 T HA 0.167 4.518 4.350 0.001 0.000 0.249 120 T C 1.430 176.113 174.700 -0.030 0.000 1.039 120 T CA 0.459 62.537 62.100 -0.037 0.000 1.036 120 T CB 0.613 69.455 68.868 -0.044 0.000 0.994 120 T HN 0.230 nan 8.240 nan 0.000 0.489 121 G N 1.935 110.719 108.800 -0.028 0.000 2.155 121 G HA2 -0.258 3.703 3.960 0.001 0.000 0.257 121 G HA3 -0.258 3.703 3.960 0.001 0.000 0.257 121 G C 0.009 174.896 174.900 -0.022 0.000 0.983 121 G CA 0.072 45.158 45.100 -0.023 0.000 0.676 121 G HN 0.723 nan 8.290 nan 0.000 0.528 122 R N -0.042 120.443 120.500 -0.025 0.000 2.599 122 R HA 0.501 4.842 4.340 0.001 0.000 0.295 122 R C 0.252 176.538 176.300 -0.023 0.000 0.963 122 R CA -0.914 55.173 56.100 -0.022 0.000 0.883 122 R CB 1.575 31.862 30.300 -0.021 0.000 1.171 122 R HN 0.157 nan 8.270 nan 0.000 0.450 123 K N 1.969 122.359 120.400 -0.016 0.000 2.319 123 K HA 0.199 4.520 4.320 0.001 0.000 0.265 123 K C 0.018 176.609 176.600 -0.014 0.000 1.000 123 K CA -0.108 56.170 56.287 -0.015 0.000 0.943 123 K CB 0.530 33.025 32.500 -0.009 0.000 0.950 123 K HN 0.264 nan 8.250 nan 0.000 0.485 124 I N 4.385 124.945 120.570 -0.016 0.000 2.354 124 I HA 0.333 4.503 4.170 0.001 0.000 0.292 124 I C 0.296 176.415 176.117 0.005 0.000 0.989 124 I CA -0.590 60.703 61.300 -0.011 0.000 1.188 124 I CB 0.709 38.689 38.000 -0.032 0.000 1.342 124 I HN 0.548 nan 8.210 nan 0.000 0.457 125 I N 1.354 121.934 120.570 0.017 0.000 2.957 125 I HA 0.960 5.131 4.170 0.001 0.000 0.310 125 I C 0.776 176.914 176.117 0.034 0.000 1.063 125 I CA -0.456 60.855 61.300 0.019 0.000 1.033 125 I CB 2.150 40.157 38.000 0.011 0.000 1.230 125 I HN 0.698 nan 8.210 nan 0.000 0.447 126 G N 3.579 112.394 108.800 0.026 0.000 4.315 126 G HA2 -0.373 3.588 3.960 0.001 0.000 0.280 126 G HA3 -0.373 3.588 3.960 0.001 0.000 0.280 126 G C 0.359 175.298 174.900 0.064 0.000 1.649 126 G CA 0.651 45.772 45.100 0.034 0.000 1.108 126 G HN 1.551 nan 8.290 nan 0.000 0.667 127 N N 0.613 119.384 118.700 0.119 0.000 2.671 127 N HA -0.142 4.598 4.740 0.001 0.000 0.261 127 N C -0.147 175.417 175.510 0.089 0.000 1.053 127 N CA 2.576 55.715 53.050 0.149 0.000 0.732 127 N CB -1.206 37.350 38.487 0.115 0.000 0.887 127 N HN 1.400 nan 8.380 nan 0.000 0.546 128 K N -1.943 118.517 120.400 0.100 0.000 2.607 128 K HA 0.608 4.929 4.320 0.001 0.000 0.287 128 K C -3.380 173.267 176.600 0.078 0.000 0.996 128 K CA -1.917 54.397 56.287 0.046 0.000 0.876 128 K CB 1.213 33.732 32.500 0.032 0.000 1.496 128 K HN -0.159 nan 8.250 nan 0.000 0.415 129 P HA 0.237 nan 4.420 nan 0.000 0.271 129 P C -1.311 176.036 177.300 0.079 0.000 1.220 129 P CA -0.011 63.123 63.100 0.057 0.000 0.768 129 P CB 1.052 32.758 31.700 0.010 0.000 0.848 130 A N 2.158 125.064 122.820 0.143 0.000 2.608 130 A HA 0.599 4.920 4.320 0.001 0.000 0.292 130 A C -0.332 177.323 177.584 0.118 0.000 1.066 130 A CA -0.528 51.553 52.037 0.074 0.000 0.676 130 A CB 0.680 19.660 19.000 -0.033 0.000 1.277 130 A HN 0.469 nan 8.150 nan 0.000 0.413 131 S N 0.226 115.944 115.700 0.030 0.000 2.592 131 S HA 0.468 4.939 4.470 0.001 0.000 0.271 131 S C 1.340 175.924 174.600 -0.026 0.000 1.326 131 S CA 0.270 58.494 58.200 0.039 0.000 1.024 131 S CB 1.112 64.314 63.200 0.003 0.000 0.921 131 S HN 2.087 nan 8.310 nan 0.000 0.527 132 G N 1.398 110.231 108.800 0.055 0.000 2.469 132 G HA2 -0.179 3.781 3.960 0.001 0.000 0.220 132 G HA3 -0.179 3.781 3.960 0.001 0.000 0.220 132 G C 1.211 176.019 174.900 -0.154 0.000 1.136 132 G CA 1.335 46.419 45.100 -0.027 0.000 0.759 132 G HN 0.761 nan 8.290 nan 0.000 0.562 133 T N 1.168 115.670 114.554 -0.087 0.000 2.737 133 T HA -0.084 4.267 4.350 0.001 0.000 0.265 133 T C 2.297 176.929 174.700 -0.114 0.000 1.038 133 T CA 1.623 63.673 62.100 -0.083 0.000 1.144 133 T CB -0.267 68.580 68.868 -0.035 0.000 0.866 133 T HN 0.777 nan 8.240 nan 0.000 0.434 134 E N 0.780 120.914 120.200 -0.110 0.000 2.110 134 E HA -0.116 4.235 4.350 0.001 0.000 0.193 134 E C 2.204 178.706 176.600 -0.163 0.000 0.988 134 E CA 0.970 57.307 56.400 -0.105 0.000 0.804 134 E CB -0.489 29.167 29.700 -0.074 0.000 0.745 134 E HN 0.378 nan 8.360 nan 0.000 0.458 135 I N 1.126 121.531 120.570 -0.275 0.000 2.315 135 I HA -0.181 3.990 4.170 0.001 0.000 0.248 135 I C 2.205 178.104 176.117 -0.362 0.000 1.117 135 I CA 1.015 62.093 61.300 -0.370 0.000 1.404 135 I CB 0.020 37.604 38.000 -0.693 0.000 1.071 135 I HN 0.166 nan 8.210 nan 0.000 0.419 136 L N -0.415 120.568 121.223 -0.399 0.000 2.072 136 L HA -0.162 4.179 4.340 0.001 0.000 0.205 136 L C 2.085 178.853 176.870 -0.170 0.000 1.079 136 L CA 1.047 55.601 54.840 -0.478 0.000 0.752 136 L CB -0.954 40.751 42.059 -0.591 0.000 0.906 136 L HN 0.192 nan 8.230 nan 0.000 0.436 137 D N 0.104 120.466 120.400 -0.064 0.000 2.133 137 D HA -0.246 4.395 4.640 0.001 0.000 0.195 137 D C 2.034 178.342 176.300 0.013 0.000 0.997 137 D CA 1.384 55.400 54.000 0.026 0.000 0.840 137 D CB 0.046 40.841 40.800 -0.009 0.000 0.947 137 D HN 0.397 nan 8.370 nan 0.000 0.452 138 E N -0.393 119.777 120.200 -0.051 0.000 2.076 138 E HA -0.017 4.333 4.350 0.001 0.000 0.190 138 E C 1.688 178.268 176.600 -0.034 0.000 0.979 138 E CA 0.474 56.850 56.400 -0.041 0.000 0.807 138 E CB 0.247 29.909 29.700 -0.064 0.000 0.761 138 E HN 0.213 nan 8.360 nan 0.000 0.454 139 L N -1.145 120.026 121.223 -0.086 0.000 2.920 139 L HA 0.317 4.658 4.340 0.001 0.000 0.257 139 L C 2.045 178.858 176.870 -0.096 0.000 1.150 139 L CA 0.182 54.977 54.840 -0.075 0.000 0.959 139 L CB 0.776 42.780 42.059 -0.092 0.000 1.321 139 L HN 0.147 nan 8.230 nan 0.000 0.555 140 G N 0.182 108.854 108.800 -0.214 0.000 2.476 140 G HA2 -0.340 3.621 3.960 0.001 0.000 0.218 140 G HA3 -0.340 3.621 3.960 0.001 0.000 0.218 140 G C 1.338 176.223 174.900 -0.025 0.000 1.164 140 G CA 0.995 45.816 45.100 -0.466 0.000 0.768 140 G HN 0.364 nan 8.290 nan 0.000 0.560 141 Q N 0.004 119.958 119.800 0.257 0.000 2.050 141 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 141 Q C 2.426 178.509 176.000 0.140 0.000 0.980 141 Q CA 1.839 57.818 55.803 0.293 0.000 0.840 141 Q CB -0.238 28.645 28.738 0.241 0.000 0.898 141 Q HN 0.696 nan 8.270 nan 0.000 0.424 142 E N -0.300 119.951 120.200 0.085 0.000 2.058 142 E HA -0.278 4.073 4.350 0.001 0.000 0.194 142 E C 2.170 178.799 176.600 0.048 0.000 0.997 142 E CA 1.209 57.639 56.400 0.050 0.000 0.801 142 E CB -0.068 29.650 29.700 0.030 0.000 0.746 142 E HN 0.310 nan 8.360 nan 0.000 0.450 143 Q N 0.439 120.276 119.800 0.062 0.000 2.077 143 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 143 Q C 2.179 178.213 176.000 0.057 0.000 0.989 143 Q CA 1.968 57.819 55.803 0.080 0.000 0.853 143 Q CB -0.251 28.588 28.738 0.168 0.000 0.907 143 Q HN 0.446 nan 8.270 nan 0.000 0.418 144 M N -0.073 119.567 119.600 0.067 0.000 2.108 144 M HA -0.188 4.293 4.480 0.001 0.000 0.261 144 M C 1.851 178.135 176.300 -0.026 0.000 1.066 144 M CA 1.695 56.982 55.300 -0.020 0.000 1.107 144 M CB -0.205 32.392 32.600 -0.006 0.000 1.356 144 M HN 0.192 nan 8.290 nan 0.000 0.406 145 E N -0.865 119.340 120.200 0.009 0.000 2.230 145 E HA -0.093 4.258 4.350 0.001 0.000 0.192 145 E C 1.867 178.464 176.600 -0.003 0.000 0.987 145 E CA 1.600 58.001 56.400 0.002 0.000 0.841 145 E CB 0.107 29.817 29.700 0.017 0.000 0.783 145 E HN 0.601 nan 8.360 nan 0.000 0.481 146 T N -4.146 110.409 114.554 0.002 0.000 3.000 146 T HA 0.270 4.621 4.350 0.001 0.000 0.248 146 T C 1.647 176.343 174.700 -0.006 0.000 1.034 146 T CA 0.383 62.483 62.100 -0.001 0.000 1.060 146 T CB 0.775 69.647 68.868 0.005 0.000 0.983 146 T HN 0.205 nan 8.240 nan 0.000 0.482 147 G N 1.391 110.187 108.800 -0.007 0.000 2.162 147 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 147 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 147 G C 0.228 175.126 174.900 -0.003 0.000 0.976 147 G CA 0.219 45.312 45.100 -0.012 0.000 0.655 147 G HN 0.754 nan 8.290 nan 0.000 0.533 148 S N -0.345 115.359 115.700 0.006 0.000 2.584 148 S HA 0.563 5.033 4.470 0.001 0.000 0.270 148 S C 0.604 175.217 174.600 0.022 0.000 1.346 148 S CA -0.112 58.093 58.200 0.008 0.000 1.018 148 S CB 0.999 64.205 63.200 0.010 0.000 0.899 148 S HN 0.445 nan 8.310 nan 0.000 0.542 149 L N 2.187 123.421 121.223 0.018 0.000 2.282 149 L HA 0.468 4.808 4.340 0.001 0.000 0.288 149 L C -0.371 176.530 176.870 0.052 0.000 1.033 149 L CA -0.385 54.476 54.840 0.035 0.000 0.807 149 L CB 0.706 42.771 42.059 0.009 0.000 1.209 149 L HN 0.533 nan 8.230 nan 0.000 0.423 150 I N 4.120 124.744 120.570 0.090 0.000 2.363 150 I HA 0.131 4.302 4.170 0.001 0.000 0.292 150 I C -0.313 175.915 176.117 0.185 0.000 1.075 150 I CA -0.160 61.202 61.300 0.103 0.000 1.333 150 I CB 0.793 38.826 38.000 0.056 0.000 1.415 150 I HN 0.246 nan 8.210 nan 0.000 0.502 151 V N 8.321 128.333 119.914 0.164 0.000 2.417 151 V HA 0.480 4.601 4.120 0.001 0.000 0.291 151 V C -0.494 175.798 176.094 0.330 0.000 1.024 151 V CA -0.493 61.908 62.300 0.170 0.000 0.861 151 V CB 1.143 32.971 31.823 0.009 0.000 0.985 151 V HN 0.653 nan 8.190 nan 0.000 0.436 152 Y N 2.023 122.399 120.300 0.127 0.000 2.689 152 Y HA 0.881 5.433 4.550 0.003 0.000 0.333 152 Y C -0.459 175.564 175.900 0.206 0.000 1.190 152 Y CA -0.877 57.310 58.100 0.146 0.000 1.063 152 Y CB 2.084 40.575 38.460 0.051 0.000 1.294 152 Y HN 0.458 nan 8.280 nan 0.000 0.466 153 T N 0.062 114.702 114.554 0.144 0.000 2.804 153 T HA 0.659 5.010 4.350 0.001 0.000 0.290 153 T C -0.554 174.158 174.700 0.020 0.000 1.099 153 T CA 0.011 62.123 62.100 0.020 0.000 1.011 153 T CB 1.296 70.151 68.868 -0.021 0.000 1.291 153 T HN 1.154 nan 8.240 nan 0.000 0.523 154 S N 0.438 116.117 115.700 -0.035 0.000 2.702 154 S HA 0.735 5.205 4.470 0.001 0.000 0.272 154 S C 1.502 176.035 174.600 -0.112 0.000 1.068 154 S CA 0.022 58.188 58.200 -0.057 0.000 0.964 154 S CB 0.318 63.461 63.200 -0.096 0.000 1.307 154 S HN 0.977 nan 8.310 nan 0.000 0.567 155 A N -0.015 122.678 122.820 -0.212 0.000 2.169 155 A HA 0.252 4.573 4.320 0.001 0.000 0.212 155 A C 0.523 177.861 177.584 -0.411 0.000 1.153 155 A CA 0.386 52.246 52.037 -0.296 0.000 0.756 155 A CB -0.675 18.105 19.000 -0.367 0.000 0.813 155 A HN 0.682 nan 8.150 nan 0.000 0.471 156 D N -1.009 119.168 120.400 -0.372 0.000 2.478 156 D HA 0.234 4.875 4.640 0.001 0.000 0.263 156 D C -0.237 175.981 176.300 -0.137 0.000 1.153 156 D CA -0.156 53.673 54.000 -0.284 0.000 1.038 156 D CB 1.225 41.891 40.800 -0.223 0.000 1.120 156 D HN -0.022 nan 8.370 nan 0.000 0.564 157 S N 0.688 116.327 115.700 -0.102 0.000 3.919 157 S HA 0.343 4.814 4.470 0.001 0.000 0.245 157 S C -0.378 174.263 174.600 0.068 0.000 1.344 157 S CA -0.577 57.639 58.200 0.025 0.000 0.896 157 S CB -1.253 61.962 63.200 0.024 0.000 1.557 157 S HN 0.288 nan 8.310 nan 0.000 0.468 158 V N 2.857 122.838 119.914 0.112 0.000 3.007 158 V HA 0.737 4.858 4.120 0.001 0.000 0.311 158 V C -0.896 175.325 176.094 0.212 0.000 1.120 158 V CA -1.193 61.163 62.300 0.092 0.000 0.980 158 V CB 1.969 33.780 31.823 -0.020 0.000 1.033 158 V HN 0.479 nan 8.190 nan 0.000 0.429 159 L N 2.632 123.921 121.223 0.111 0.000 2.343 159 L HA 0.632 4.973 4.340 0.001 0.000 0.278 159 L C -0.466 176.334 176.870 -0.117 0.000 0.996 159 L CA -0.190 54.665 54.840 0.025 0.000 0.831 159 L CB 1.596 43.487 42.059 -0.281 0.000 1.232 159 L HN 0.909 nan 8.230 nan 0.000 0.413 160 Q N 5.846 125.507 119.800 -0.232 0.000 2.282 160 Q HA 0.590 4.930 4.340 0.001 0.000 0.260 160 Q C -1.174 174.699 176.000 -0.211 0.000 0.964 160 Q CA -0.543 55.042 55.803 -0.362 0.000 0.880 160 Q CB 3.013 31.206 28.738 -0.909 0.000 1.286 160 Q HN 0.595 nan 8.270 nan 0.000 0.445 161 I N 1.711 122.258 120.570 -0.038 0.000 2.411 161 I HA 0.531 4.702 4.170 0.001 0.000 0.284 161 I C -0.601 175.622 176.117 0.176 0.000 1.012 161 I CA -0.802 60.541 61.300 0.072 0.000 1.119 161 I CB 1.644 39.655 38.000 0.019 0.000 1.261 161 I HN 0.556 nan 8.210 nan 0.000 0.448 162 A N 5.397 128.381 122.820 0.272 0.000 2.292 162 A HA 0.946 5.267 4.320 0.001 0.000 0.319 162 A C -0.372 177.409 177.584 0.328 0.000 1.206 162 A CA -0.374 51.862 52.037 0.331 0.000 0.835 162 A CB 1.164 20.343 19.000 0.298 0.000 1.164 162 A HN 0.845 nan 8.150 nan 0.000 0.505 163 A N 1.738 124.728 122.820 0.284 0.000 2.547 163 A HA 0.593 4.914 4.320 0.001 0.000 0.297 163 A C -0.859 176.426 177.584 -0.498 0.000 1.056 163 A CA -0.582 51.479 52.037 0.039 0.000 0.688 163 A CB 0.500 19.498 19.000 -0.003 0.000 1.282 163 A HN 1.121 nan 8.150 nan 0.000 0.400 164 H N 0.897 119.389 119.070 -0.964 0.000 2.803 164 H HA 0.250 4.807 4.556 0.002 0.000 0.330 164 H C 0.976 175.988 175.328 -0.526 0.000 1.057 164 H CA 0.454 55.778 56.048 -1.207 0.000 1.458 164 H CB 0.863 30.090 29.762 -0.891 0.000 1.470 164 H HN 0.783 nan 8.280 nan 0.000 0.560 165 E N 3.213 123.182 120.200 -0.386 0.000 2.204 165 E HA -0.158 4.193 4.350 0.001 0.000 0.194 165 E C 1.305 177.898 176.600 -0.012 0.000 0.989 165 E CA 0.640 56.940 56.400 -0.167 0.000 0.824 165 E CB 0.274 29.859 29.700 -0.191 0.000 0.756 165 E HN 0.727 nan 8.360 nan 0.000 0.477 166 E N 0.233 120.556 120.200 0.205 0.000 2.150 166 E HA -0.107 4.244 4.350 0.001 0.000 0.193 166 E C 2.112 178.705 176.600 -0.011 0.000 0.985 166 E CA 0.745 57.198 56.400 0.088 0.000 0.814 166 E CB 0.209 29.960 29.700 0.086 0.000 0.752 166 E HN 0.169 nan 8.360 nan 0.000 0.466 167 V N 0.372 120.268 119.914 -0.030 0.000 2.685 167 V HA -0.005 4.116 4.120 0.001 0.000 0.244 167 V C 0.925 176.984 176.094 -0.060 0.000 1.054 167 V CA 0.577 62.835 62.300 -0.070 0.000 1.076 167 V CB 0.732 32.495 31.823 -0.100 0.000 0.725 167 V HN -0.112 nan 8.190 nan 0.000 0.467 168 V N 2.323 122.195 119.914 -0.069 0.000 2.398 168 V HA 0.389 4.510 4.120 0.001 0.000 0.282 168 V C -2.651 173.385 176.094 -0.096 0.000 1.014 168 V CA -1.746 60.510 62.300 -0.073 0.000 0.838 168 V CB 1.476 33.260 31.823 -0.066 0.000 1.018 168 V HN 0.258 nan 8.190 nan 0.000 0.432 169 P HA 0.087 nan 4.420 nan 0.000 0.269 169 P C 0.877 178.071 177.300 -0.178 0.000 1.217 169 P CA -0.260 62.768 63.100 -0.120 0.000 0.783 169 P CB 0.872 32.511 31.700 -0.100 0.000 0.898 170 L N 2.577 123.655 121.223 -0.242 0.000 2.042 170 L HA -0.207 4.134 4.340 0.001 0.000 0.210 170 L C 1.792 178.300 176.870 -0.602 0.000 1.076 170 L CA 2.176 56.767 54.840 -0.415 0.000 0.749 170 L CB -1.313 40.474 42.059 -0.453 0.000 0.893 170 L HN 0.453 nan 8.230 nan 0.000 0.432 171 D N -1.028 119.115 120.400 -0.427 0.000 2.178 171 D HA -0.299 4.341 4.640 0.001 0.000 0.201 171 D C 1.867 178.086 176.300 -0.135 0.000 0.980 171 D CA 1.597 55.418 54.000 -0.299 0.000 0.842 171 D CB -0.440 40.271 40.800 -0.148 0.000 0.948 171 D HN 0.680 nan 8.370 nan 0.000 0.472 172 E N -0.304 119.825 120.200 -0.120 0.000 2.107 172 E HA -0.119 4.232 4.350 0.001 0.000 0.191 172 E C 2.240 178.820 176.600 -0.033 0.000 0.982 172 E CA 0.142 56.507 56.400 -0.058 0.000 0.809 172 E CB -0.071 29.595 29.700 -0.058 0.000 0.756 172 E HN 0.182 nan 8.360 nan 0.000 0.459 173 L N 0.567 121.754 121.223 -0.061 0.000 2.046 173 L HA -0.194 4.147 4.340 0.001 0.000 0.208 173 L C 1.927 178.885 176.870 0.147 0.000 1.077 173 L CA 1.713 56.560 54.840 0.010 0.000 0.747 173 L CB -0.711 41.344 42.059 -0.008 0.000 0.896 173 L HN 0.297 nan 8.230 nan 0.000 0.432 174 Y N -0.224 120.067 120.300 -0.014 0.000 2.128 174 Y HA -0.321 4.229 4.550 0.001 0.000 0.284 174 Y C 2.590 178.493 175.900 0.006 0.000 1.154 174 Y CA 1.168 59.296 58.100 0.047 0.000 1.149 174 Y CB -0.207 38.236 38.460 -0.028 0.000 0.976 174 Y HN 0.223 nan 8.280 nan 0.000 0.505 175 K N 0.355 120.840 120.400 0.141 0.000 2.057 175 K HA -0.191 4.130 4.320 0.001 0.000 0.207 175 K C 1.849 178.430 176.600 -0.031 0.000 1.049 175 K CA 1.503 57.815 56.287 0.042 0.000 0.931 175 K CB -0.247 32.269 32.500 0.025 0.000 0.714 175 K HN 0.329 nan 8.250 nan 0.000 0.440 176 I N 0.600 121.154 120.570 -0.027 0.000 2.179 176 I HA -0.351 3.819 4.170 0.001 0.000 0.242 176 I C 2.420 178.459 176.117 -0.129 0.000 1.088 176 I CA 0.983 62.246 61.300 -0.062 0.000 1.357 176 I CB -0.278 37.700 38.000 -0.037 0.000 1.051 176 I HN 0.242 nan 8.210 nan 0.000 0.409 177 C N 0.421 119.630 119.300 -0.152 0.000 2.425 177 C HA -0.162 4.299 4.460 0.001 0.000 0.277 177 C C 2.809 177.401 174.990 -0.664 0.000 1.280 177 C CA 0.783 59.602 59.018 -0.331 0.000 1.744 177 C CB -0.900 26.711 27.740 -0.215 0.000 1.989 177 C HN 0.431 nan 8.230 nan 0.000 0.491 178 K N 0.707 120.704 120.400 -0.671 0.000 2.057 178 K HA -0.111 4.210 4.320 0.001 0.000 0.207 178 K C 1.782 178.228 176.600 -0.257 0.000 1.049 178 K CA 1.386 57.355 56.287 -0.530 0.000 0.931 178 K CB -0.219 32.158 32.500 -0.205 0.000 0.714 178 K HN 0.457 nan 8.250 nan 0.000 0.440 179 I N 0.944 121.405 120.570 -0.182 0.000 2.163 179 I HA -0.297 3.874 4.170 0.001 0.000 0.243 179 I C 2.456 178.493 176.117 -0.133 0.000 1.085 179 I CA 1.359 62.587 61.300 -0.120 0.000 1.347 179 I CB -0.351 37.593 38.000 -0.093 0.000 1.044 179 I HN 0.230 nan 8.210 nan 0.000 0.408 180 A N 0.597 123.311 122.820 -0.177 0.000 1.940 180 A HA -0.272 4.049 4.320 0.001 0.000 0.219 180 A C 2.319 179.816 177.584 -0.144 0.000 1.176 180 A CA 2.031 53.959 52.037 -0.182 0.000 0.631 180 A CB -0.567 18.303 19.000 -0.215 0.000 0.814 180 A HN 0.316 nan 8.150 nan 0.000 0.446 181 R N 0.312 120.714 120.500 -0.163 0.000 2.096 181 R HA -0.119 4.221 4.340 0.001 0.000 0.235 181 R C 1.839 178.138 176.300 -0.002 0.000 1.127 181 R CA 2.124 58.186 56.100 -0.064 0.000 0.968 181 R CB -0.537 29.720 30.300 -0.071 0.000 0.861 181 R HN 0.685 nan 8.270 nan 0.000 0.440 182 E N -0.223 119.960 120.200 -0.028 0.000 2.072 182 E HA -0.120 4.231 4.350 0.001 0.000 0.191 182 E C 1.875 178.488 176.600 0.022 0.000 0.985 182 E CA 1.415 57.819 56.400 0.007 0.000 0.801 182 E CB -0.101 29.594 29.700 -0.008 0.000 0.750 182 E HN 0.308 nan 8.360 nan 0.000 0.452 183 L N 0.619 121.841 121.223 -0.001 0.000 2.201 183 L HA -0.083 4.258 4.340 0.001 0.000 0.212 183 L C 2.287 179.218 176.870 0.102 0.000 1.105 183 L CA 1.285 56.141 54.840 0.027 0.000 0.775 183 L CB -0.447 41.587 42.059 -0.040 0.000 0.913 183 L HN 0.268 nan 8.230 nan 0.000 0.440 184 T N -2.983 111.617 114.554 0.076 0.000 3.122 184 T HA 0.104 4.455 4.350 0.001 0.000 0.250 184 T C 0.660 175.461 174.700 0.168 0.000 1.067 184 T CA -0.266 61.924 62.100 0.149 0.000 0.966 184 T CB -0.014 68.907 68.868 0.089 0.000 1.002 184 T HN 0.009 nan 8.240 nan 0.000 0.542 185 L N 2.951 124.252 121.223 0.129 0.000 2.480 185 L HA 0.478 4.819 4.340 0.001 0.000 0.243 185 L C -0.864 176.044 176.870 0.063 0.000 1.315 185 L CA 0.050 54.959 54.840 0.114 0.000 1.231 185 L CB -0.812 41.308 42.059 0.103 0.000 1.444 185 L HN 0.200 nan 8.230 nan 0.000 0.409 186 D N 0.741 121.172 120.400 0.051 0.000 2.937 186 D HA 0.050 4.691 4.640 0.001 0.000 0.215 186 D C 0.583 176.835 176.300 -0.079 0.000 1.274 186 D CA -0.057 53.921 54.000 -0.037 0.000 0.869 186 D CB 1.364 42.144 40.800 -0.034 0.000 1.675 186 D HN 0.546 nan 8.370 nan 0.000 0.538 187 E N 2.370 122.496 120.200 -0.123 0.000 2.268 187 E HA -0.111 4.239 4.350 0.001 0.000 0.195 187 E C 0.851 177.379 176.600 -0.121 0.000 0.995 187 E CA 0.663 56.996 56.400 -0.111 0.000 0.836 187 E CB 0.160 29.792 29.700 -0.113 0.000 0.763 187 E HN 0.321 nan 8.360 nan 0.000 0.491 188 K N -0.027 120.216 120.400 -0.261 0.000 2.147 188 K HA -0.113 4.208 4.320 0.001 0.000 0.205 188 K C 0.239 176.789 176.600 -0.083 0.000 1.049 188 K CA 1.243 57.332 56.287 -0.330 0.000 0.936 188 K CB -0.009 32.054 32.500 -0.728 0.000 0.722 188 K HN 0.304 nan 8.250 nan 0.000 0.446 189 Y N -0.683 119.746 120.300 0.215 0.000 2.698 189 Y HA 0.328 4.880 4.550 0.002 0.000 0.261 189 Y C -0.171 175.931 175.900 0.336 0.000 1.104 189 Y CA -0.799 57.503 58.100 0.337 0.000 1.145 189 Y CB -0.240 38.290 38.460 0.116 0.000 1.191 189 Y HN -0.095 nan 8.280 nan 0.000 0.564 190 M N 2.965 122.780 119.600 0.359 0.000 2.341 190 M HA 0.324 4.805 4.480 0.001 0.000 0.336 190 M C -0.299 176.266 176.300 0.441 0.000 1.489 190 M CA -0.474 54.987 55.300 0.268 0.000 1.278 190 M CB 0.009 32.614 32.600 0.008 0.000 1.657 190 M HN 0.191 nan 8.290 nan 0.000 0.455 191 V N 2.936 123.135 119.914 0.475 0.000 2.539 191 V HA 0.676 4.797 4.120 0.001 0.000 0.292 191 V C 0.982 177.344 176.094 0.446 0.000 1.045 191 V CA -0.230 62.358 62.300 0.479 0.000 0.945 191 V CB 1.049 33.094 31.823 0.371 0.000 0.993 191 V HN 0.895 nan 8.190 nan 0.000 0.464 192 G N 3.321 112.243 108.800 0.203 0.000 2.418 192 G HA2 -0.082 3.879 3.960 0.001 0.000 0.217 192 G HA3 -0.082 3.879 3.960 0.001 0.000 0.217 192 G C 0.797 175.653 174.900 -0.073 0.000 1.158 192 G CA 0.758 45.704 45.100 -0.257 0.000 0.771 192 G HN 0.837 nan 8.290 nan 0.000 0.545 193 R N -1.037 119.465 120.500 0.002 0.000 2.564 193 R HA 0.478 4.819 4.340 0.001 0.000 0.284 193 R C -1.740 174.591 176.300 0.053 0.000 1.031 193 R CA -0.555 55.555 56.100 0.018 0.000 0.904 193 R CB 2.279 32.552 30.300 -0.044 0.000 1.199 193 R HN -0.027 nan 8.270 nan 0.000 0.443 194 V N 6.146 126.115 119.914 0.093 0.000 2.407 194 V HA 0.453 4.574 4.120 0.001 0.000 0.278 194 V C 0.027 176.207 176.094 0.143 0.000 1.037 194 V CA -0.383 61.960 62.300 0.073 0.000 0.900 194 V CB 1.422 33.260 31.823 0.025 0.000 0.983 194 V HN 0.603 nan 8.190 nan 0.000 0.459 195 I N 3.926 124.535 120.570 0.066 0.000 2.436 195 I HA 0.608 4.779 4.170 0.001 0.000 0.289 195 I C 0.442 176.622 176.117 0.105 0.000 1.010 195 I CA -0.678 60.668 61.300 0.077 0.000 1.098 195 I CB 1.857 39.853 38.000 -0.007 0.000 1.266 195 I HN 0.643 nan 8.210 nan 0.000 0.434 196 A N 6.779 129.719 122.820 0.201 0.000 2.450 196 A HA 0.511 4.832 4.320 0.001 0.000 0.255 196 A C 0.181 177.871 177.584 0.177 0.000 1.096 196 A CA -0.230 51.944 52.037 0.229 0.000 0.778 196 A CB 0.143 19.373 19.000 0.384 0.000 1.031 196 A HN 0.659 nan 8.150 nan 0.000 0.494 197 R N 2.851 123.456 120.500 0.174 0.000 2.835 197 R HA 0.271 4.612 4.340 0.001 0.000 0.290 197 R C -2.993 173.442 176.300 0.226 0.000 1.410 197 R CA -1.872 54.346 56.100 0.197 0.000 1.590 197 R CB 0.527 30.977 30.300 0.250 0.000 1.288 197 R HN 0.552 nan 8.270 nan 0.000 0.637 198 P HA 0.117 nan 4.420 nan 0.000 0.269 198 P C -0.456 176.929 177.300 0.143 0.000 1.209 198 P CA 0.062 63.207 63.100 0.075 0.000 0.776 198 P CB 0.489 32.182 31.700 -0.011 0.000 0.876 199 F N 0.580 120.454 119.950 -0.126 0.000 2.643 199 F HA 0.749 5.276 4.527 0.001 0.000 0.314 199 F C -0.957 174.619 175.800 -0.375 0.000 1.096 199 F CA -1.315 56.580 58.000 -0.175 0.000 0.953 199 F CB 1.109 40.011 39.000 -0.165 0.000 1.345 199 F HN 0.335 nan 8.300 nan 0.000 0.468 200 V N -1.327 118.480 119.914 -0.178 0.000 3.156 200 V HA 1.088 5.209 4.120 0.001 0.000 0.310 200 V C 0.004 176.181 176.094 0.138 0.000 1.234 200 V CA -0.528 61.519 62.300 -0.422 0.000 1.065 200 V CB 0.770 32.483 31.823 -0.184 0.000 1.088 200 V HN 2.346 nan 8.190 nan 0.000 0.451 201 G N 0.938 109.895 108.800 0.262 0.000 2.500 201 G HA2 0.194 4.155 3.960 0.001 0.000 0.209 201 G HA3 0.194 4.155 3.960 0.001 0.000 0.209 201 G C -1.064 174.091 174.900 0.426 0.000 1.283 201 G CA 0.086 45.384 45.100 0.331 0.000 0.960 201 G HN 1.304 nan 8.290 nan 0.000 0.528 202 E N 0.312 120.491 120.200 -0.034 0.000 2.359 202 E HA 0.655 5.006 4.350 0.001 0.000 0.266 202 E C -2.671 173.349 176.600 -0.966 0.000 0.920 202 E CA -1.704 54.559 56.400 -0.227 0.000 0.788 202 E CB 1.311 30.942 29.700 -0.116 0.000 1.279 202 E HN 0.410 nan 8.360 nan 0.000 0.438 203 P HA 0.023 nan 4.420 nan 0.000 0.261 203 P C 0.593 177.615 177.300 -0.463 0.000 1.173 203 P CA 1.544 64.263 63.100 -0.635 0.000 0.760 203 P CB 0.326 31.939 31.700 -0.145 0.000 0.783 204 G N 2.814 111.372 108.800 -0.403 0.000 2.199 204 G HA2 -0.292 3.669 3.960 0.001 0.000 0.254 204 G HA3 -0.292 3.669 3.960 0.001 0.000 0.254 204 G C 0.430 175.204 174.900 -0.210 0.000 0.982 204 G CA 0.231 45.202 45.100 -0.214 0.000 0.632 204 G HN 0.686 nan 8.290 nan 0.000 0.529 205 N N -0.558 117.933 118.700 -0.348 0.000 2.620 205 N HA 0.327 5.068 4.740 0.001 0.000 0.277 205 N C -0.566 174.851 175.510 -0.154 0.000 1.726 205 N CA -0.436 52.500 53.050 -0.189 0.000 0.840 205 N CB 0.121 38.530 38.487 -0.130 0.000 1.379 205 N HN 0.159 nan 8.380 nan 0.000 0.506 206 F N 0.714 120.695 119.950 0.053 0.000 2.396 206 F HA 0.299 4.825 4.527 -0.001 0.000 0.343 206 F C 0.853 176.685 175.800 0.053 0.000 1.104 206 F CA -0.136 57.918 58.000 0.090 0.000 1.161 206 F CB 1.602 40.625 39.000 0.038 0.000 1.146 206 F HN -0.076 nan 8.300 nan 0.000 0.522 207 T N 3.930 118.666 114.554 0.302 0.000 2.786 207 T HA 0.312 4.663 4.350 0.001 0.000 0.283 207 T C -0.160 174.644 174.700 0.172 0.000 0.992 207 T CA -0.833 61.368 62.100 0.168 0.000 0.954 207 T CB 0.711 69.644 68.868 0.109 0.000 0.934 207 T HN 0.412 nan 8.240 nan 0.000 0.440 208 R N 2.688 123.260 120.500 0.121 0.000 2.351 208 R HA 0.252 4.593 4.340 0.001 0.000 0.318 208 R C 1.065 177.420 176.300 0.091 0.000 1.055 208 R CA -0.346 55.825 56.100 0.117 0.000 0.968 208 R CB 0.137 30.484 30.300 0.078 0.000 0.974 208 R HN 0.699 nan 8.270 nan 0.000 0.439 209 T N 0.510 115.116 114.554 0.088 0.000 2.898 209 T HA 0.180 4.531 4.350 0.001 0.000 0.301 209 T C -1.746 172.987 174.700 0.056 0.000 1.049 209 T CA -1.506 60.626 62.100 0.054 0.000 1.095 209 T CB 0.901 69.785 68.868 0.027 0.000 0.976 209 T HN 0.379 nan 8.240 nan 0.000 0.539 210 P HA 0.243 nan 4.420 nan 0.000 0.237 210 P C -0.924 176.407 177.300 0.052 0.000 1.788 210 P CA -0.253 62.873 63.100 0.042 0.000 1.061 210 P CB -0.612 31.107 31.700 0.031 0.000 1.967 211 N N 1.679 120.422 118.700 0.071 0.000 2.400 211 N HA 0.301 5.042 4.740 0.001 0.000 0.288 211 N C -0.580 174.990 175.510 0.100 0.000 1.024 211 N CA -0.819 52.293 53.050 0.103 0.000 0.894 211 N CB 1.194 39.761 38.487 0.133 0.000 1.173 211 N HN 0.010 nan 8.380 nan 0.000 0.487 212 R N 3.219 123.779 120.500 0.099 0.000 2.352 212 R HA 0.275 4.616 4.340 0.001 0.000 0.304 212 R C -1.615 174.718 176.300 0.056 0.000 1.104 212 R CA -0.521 55.610 56.100 0.050 0.000 0.991 212 R CB 0.069 30.372 30.300 0.005 0.000 1.140 212 R HN 0.643 nan 8.270 nan 0.000 0.540 213 H N 3.266 122.289 119.070 -0.078 0.000 3.224 213 H HA 0.215 4.772 4.556 0.001 0.000 0.331 213 H C -1.730 173.435 175.328 -0.272 0.000 1.002 213 H CA -0.555 55.338 56.048 -0.257 0.000 1.473 213 H CB 1.392 30.923 29.762 -0.384 0.000 1.830 213 H HN 0.855 nan 8.280 nan 0.000 0.485 214 D N 2.549 122.627 120.400 -0.538 0.000 2.610 214 D HA 0.290 4.931 4.640 0.001 0.000 0.271 214 D C -1.501 174.417 176.300 -0.637 0.000 1.174 214 D CA -0.599 53.203 54.000 -0.331 0.000 0.949 214 D CB 1.263 41.990 40.800 -0.123 0.000 1.430 214 D HN 0.272 nan 8.370 nan 0.000 0.467 215 Y N -0.587 119.656 120.300 -0.095 0.000 2.349 215 Y HA 0.674 5.225 4.550 0.002 0.000 0.324 215 Y C -0.008 175.879 175.900 -0.022 0.000 1.005 215 Y CA -1.063 57.000 58.100 -0.062 0.000 1.240 215 Y CB 1.969 40.412 38.460 -0.028 0.000 1.117 215 Y HN 0.752 nan 8.280 nan 0.000 0.463 216 A N 3.406 126.270 122.820 0.073 0.000 2.309 216 A HA 0.910 5.231 4.320 0.001 0.000 0.317 216 A C -1.062 176.612 177.584 0.150 0.000 1.134 216 A CA -0.855 51.229 52.037 0.080 0.000 0.866 216 A CB 1.144 20.148 19.000 0.006 0.000 1.329 216 A HN 0.732 nan 8.150 nan 0.000 0.477 217 L N 0.668 122.027 121.223 0.226 0.000 2.343 217 L HA 0.391 4.731 4.340 0.001 0.000 0.275 217 L C 0.258 177.272 176.870 0.240 0.000 1.056 217 L CA -0.654 54.372 54.840 0.311 0.000 0.804 217 L CB 1.351 43.736 42.059 0.543 0.000 1.203 217 L HN 0.708 nan 8.230 nan 0.000 0.440 218 K N 2.047 122.525 120.400 0.130 0.000 2.258 218 K HA 0.243 4.564 4.320 0.001 0.000 0.264 218 K C -2.293 174.054 176.600 -0.422 0.000 1.007 218 K CA -1.478 54.778 56.287 -0.051 0.000 0.941 218 K CB 0.297 32.789 32.500 -0.014 0.000 0.966 218 K HN 0.261 nan 8.250 nan 0.000 0.480 219 P HA -0.079 nan 4.420 nan 0.000 0.267 219 P C -0.668 176.210 177.300 -0.704 0.000 1.200 219 P CA 0.163 62.142 63.100 -1.870 0.000 0.772 219 P CB 0.255 31.186 31.700 -1.283 0.000 0.855 220 F N 2.485 122.144 119.950 -0.485 0.000 2.651 220 F HA 0.467 4.995 4.527 0.001 0.000 0.369 220 F C 1.507 177.297 175.800 -0.016 0.000 1.187 220 F CA -0.006 57.948 58.000 -0.077 0.000 1.335 220 F CB -1.377 37.687 39.000 0.106 0.000 1.707 220 F HN 0.408 nan 8.300 nan 0.000 0.637 221 G N 0.836 109.700 108.800 0.106 0.000 2.321 221 G HA2 0.087 4.047 3.960 0.001 0.000 0.339 221 G HA3 0.087 4.047 3.960 0.001 0.000 0.339 221 G C -1.153 173.765 174.900 0.029 0.000 1.518 221 G CA -1.465 43.694 45.100 0.099 0.000 0.994 221 G HN 0.209 nan 8.290 nan 0.000 0.668 222 R N 0.912 121.437 120.500 0.041 0.000 2.267 222 R HA 0.476 4.816 4.340 0.001 0.000 0.319 222 R C 1.071 177.392 176.300 0.035 0.000 1.067 222 R CA 0.128 56.239 56.100 0.019 0.000 0.936 222 R CB 0.774 31.085 30.300 0.018 0.000 1.006 222 R HN 0.773 nan 8.270 nan 0.000 0.452 223 T N -1.736 112.828 114.554 0.018 0.000 2.810 223 T HA 0.097 4.448 4.350 0.001 0.000 0.277 223 T C 1.573 176.286 174.700 0.022 0.000 0.973 223 T CA -0.923 61.203 62.100 0.043 0.000 0.949 223 T CB 0.987 69.871 68.868 0.027 0.000 1.075 223 T HN 0.191 nan 8.240 nan 0.000 0.537 224 V N 0.846 120.780 119.914 0.033 0.000 2.490 224 V HA -0.177 3.943 4.120 0.001 0.000 0.250 224 V C 2.699 178.773 176.094 -0.032 0.000 1.061 224 V CA 1.988 64.293 62.300 0.008 0.000 1.064 224 V CB -1.065 30.768 31.823 0.017 0.000 0.670 224 V HN 0.798 nan 8.190 nan 0.000 0.461 225 M N -0.064 119.495 119.600 -0.069 0.000 2.086 225 M HA -0.196 4.285 4.480 0.001 0.000 0.261 225 M C 2.034 178.294 176.300 -0.066 0.000 1.067 225 M CA 2.258 57.499 55.300 -0.099 0.000 1.116 225 M CB -0.751 31.734 32.600 -0.192 0.000 1.348 225 M HN 0.377 nan 8.290 nan 0.000 0.407 226 N N 0.001 118.669 118.700 -0.053 0.000 2.060 226 N HA -0.245 4.496 4.740 0.001 0.000 0.195 226 N C 1.658 177.162 175.510 -0.011 0.000 1.028 226 N CA 1.638 54.671 53.050 -0.028 0.000 0.861 226 N CB -0.143 38.333 38.487 -0.018 0.000 1.029 226 N HN 0.269 nan 8.380 nan 0.000 0.428 227 E N 0.922 121.120 120.200 -0.003 0.000 2.106 227 E HA -0.053 4.298 4.350 0.001 0.000 0.192 227 E C 1.766 178.386 176.600 0.033 0.000 0.984 227 E CA 0.871 57.281 56.400 0.015 0.000 0.806 227 E CB -0.206 29.505 29.700 0.018 0.000 0.750 227 E HN 0.334 nan 8.360 nan 0.000 0.458 228 L N 0.372 121.598 121.223 0.005 0.000 2.017 228 L HA -0.169 4.172 4.340 0.001 0.000 0.208 228 L C 2.705 179.617 176.870 0.069 0.000 1.073 228 L CA 1.777 56.629 54.840 0.019 0.000 0.745 228 L CB -0.520 41.467 42.059 -0.120 0.000 0.894 228 L HN 0.149 nan 8.230 nan 0.000 0.432 229 K N 0.178 120.584 120.400 0.009 0.000 2.026 229 K HA -0.216 4.105 4.320 0.001 0.000 0.208 229 K C 1.667 178.269 176.600 0.003 0.000 1.048 229 K CA 1.935 58.221 56.287 -0.001 0.000 0.929 229 K CB -0.038 32.449 32.500 -0.022 0.000 0.713 229 K HN 0.206 nan 8.250 nan 0.000 0.439 230 D N 0.180 120.585 120.400 0.008 0.000 2.218 230 D HA -0.079 4.561 4.640 0.001 0.000 0.204 230 D C 1.161 177.467 176.300 0.010 0.000 0.976 230 D CA 0.958 54.961 54.000 0.006 0.000 0.853 230 D CB 0.036 40.842 40.800 0.009 0.000 0.939 230 D HN 0.106 nan 8.370 nan 0.000 0.481 231 S N 0.162 115.887 115.700 0.042 0.000 2.614 231 S HA 0.005 4.476 4.470 0.001 0.000 0.230 231 S C 0.090 174.640 174.600 -0.083 0.000 0.952 231 S CA -0.143 58.084 58.200 0.044 0.000 0.949 231 S CB 0.357 63.664 63.200 0.179 0.000 0.786 231 S HN 0.101 nan 8.310 nan 0.000 0.478 232 D N 0.071 120.417 120.400 -0.089 0.000 2.947 232 D HA -0.187 4.454 4.640 0.001 0.000 0.224 232 D C -0.880 175.242 176.300 -0.296 0.000 1.132 232 D CA 0.663 54.560 54.000 -0.170 0.000 0.801 232 D CB -1.743 38.942 40.800 -0.191 0.000 1.097 232 D HN 0.489 nan 8.370 nan 0.000 0.431 233 Y N 0.491 120.730 120.300 -0.103 0.000 2.403 233 Y HA 0.385 4.936 4.550 0.001 0.000 0.323 233 Y C 1.241 177.062 175.900 -0.133 0.000 1.226 233 Y CA -0.745 57.259 58.100 -0.160 0.000 1.235 233 Y CB 0.804 39.067 38.460 -0.329 0.000 1.248 233 Y HN -0.123 nan 8.280 nan 0.000 0.489 234 D N 1.559 122.005 120.400 0.076 0.000 2.350 234 D HA 0.248 4.888 4.640 0.001 0.000 0.249 234 D C -0.988 175.263 176.300 -0.081 0.000 1.119 234 D CA 0.236 54.236 54.000 -0.001 0.000 0.886 234 D CB 1.667 42.498 40.800 0.052 0.000 1.195 234 D HN 0.130 nan 8.370 nan 0.000 0.437 235 V N 4.232 124.078 119.914 -0.112 0.000 2.398 235 V HA 0.276 4.397 4.120 0.001 0.000 0.282 235 V C 0.164 176.177 176.094 -0.135 0.000 1.014 235 V CA -0.637 61.590 62.300 -0.122 0.000 0.838 235 V CB 1.015 32.790 31.823 -0.081 0.000 1.018 235 V HN 0.359 nan 8.190 nan 0.000 0.432 236 I N 4.252 124.701 120.570 -0.202 0.000 2.307 236 I HA 0.662 4.833 4.170 0.001 0.000 0.289 236 I C 0.646 176.727 176.117 -0.061 0.000 1.021 236 I CA -0.265 60.924 61.300 -0.185 0.000 1.224 236 I CB 1.547 39.340 38.000 -0.344 0.000 1.376 236 I HN 0.619 nan 8.210 nan 0.000 0.470 237 A N 8.215 131.013 122.820 -0.037 0.000 2.290 237 A HA 0.808 5.129 4.320 0.001 0.000 0.310 237 A C -0.437 177.139 177.584 -0.014 0.000 1.202 237 A CA -0.376 51.654 52.037 -0.013 0.000 0.837 237 A CB 0.388 19.368 19.000 -0.034 0.000 1.139 237 A HN 0.701 nan 8.150 nan 0.000 0.509 238 I N 2.435 123.008 120.570 0.004 0.000 2.465 238 I HA 0.600 4.771 4.170 0.001 0.000 0.291 238 I C 0.937 177.045 176.117 -0.015 0.000 1.014 238 I CA 0.190 61.497 61.300 0.013 0.000 1.093 238 I CB 1.707 39.747 38.000 0.066 0.000 1.267 238 I HN 1.108 nan 8.210 nan 0.000 0.431 239 G N 5.844 114.628 108.800 -0.026 0.000 2.509 239 G HA2 -0.234 3.727 3.960 0.001 0.000 0.259 239 G HA3 -0.234 3.727 3.960 0.001 0.000 0.259 239 G C 0.591 175.445 174.900 -0.077 0.000 1.169 239 G CA -0.297 44.775 45.100 -0.046 0.000 0.953 239 G HN 0.539 nan 8.290 nan 0.000 0.563 240 K N 0.627 120.964 120.400 -0.105 0.000 2.555 240 K HA 0.167 4.488 4.320 0.001 0.000 0.193 240 K C 2.550 179.037 176.600 -0.189 0.000 1.032 240 K CA 0.494 56.695 56.287 -0.145 0.000 1.004 240 K CB -0.246 32.155 32.500 -0.165 0.000 0.804 240 K HN 0.453 nan 8.250 nan 0.000 0.496 241 I N 0.700 121.158 120.570 -0.187 0.000 2.118 241 I HA -0.296 3.875 4.170 0.001 0.000 0.241 241 I C 2.417 178.512 176.117 -0.035 0.000 1.070 241 I CA 1.327 62.503 61.300 -0.206 0.000 1.327 241 I CB -1.273 36.534 38.000 -0.322 0.000 1.034 241 I HN 0.137 nan 8.210 nan 0.000 0.405 242 S N 0.477 116.155 115.700 -0.037 0.000 2.359 242 S HA -0.216 4.255 4.470 0.001 0.000 0.224 242 S C 1.686 176.283 174.600 -0.006 0.000 1.035 242 S CA 1.855 60.057 58.200 0.004 0.000 1.018 242 S CB -0.207 62.977 63.200 -0.028 0.000 0.876 242 S HN 0.370 nan 8.310 nan 0.000 0.448 243 D N 1.084 121.443 120.400 -0.068 0.000 2.123 243 D HA -0.060 4.581 4.640 0.001 0.000 0.196 243 D C 1.830 178.066 176.300 -0.107 0.000 0.992 243 D CA 1.180 55.123 54.000 -0.094 0.000 0.833 243 D CB -0.430 40.296 40.800 -0.124 0.000 0.954 243 D HN 0.470 nan 8.370 nan 0.000 0.455 244 I N -0.523 119.933 120.570 -0.191 0.000 2.286 244 I HA -0.273 3.898 4.170 0.001 0.000 0.248 244 I C 1.282 177.308 176.117 -0.152 0.000 1.115 244 I CA 1.120 62.221 61.300 -0.331 0.000 1.392 244 I CB -0.146 37.440 38.000 -0.689 0.000 1.065 244 I HN 0.055 nan 8.210 nan 0.000 0.418 245 Y N -0.322 120.022 120.300 0.075 0.000 2.493 245 Y HA 0.090 4.642 4.550 0.002 0.000 0.275 245 Y C 0.562 176.465 175.900 0.004 0.000 1.183 245 Y CA -0.270 57.886 58.100 0.093 0.000 1.258 245 Y CB -0.202 38.281 38.460 0.038 0.000 1.108 245 Y HN 0.098 nan 8.280 nan 0.000 0.521 246 D N 0.711 121.172 120.400 0.102 0.000 2.737 246 D HA -0.222 4.419 4.640 0.001 0.000 0.233 246 D C 1.395 177.710 176.300 0.025 0.000 1.155 246 D CA 1.434 55.456 54.000 0.036 0.000 0.667 246 D CB -1.086 39.735 40.800 0.035 0.000 1.060 246 D HN 0.684 nan 8.370 nan 0.000 0.427 247 G N -0.830 107.994 108.800 0.041 0.000 2.184 247 G HA2 -0.343 3.618 3.960 0.001 0.000 0.264 247 G HA3 -0.343 3.618 3.960 0.001 0.000 0.264 247 G C 0.022 174.928 174.900 0.010 0.000 0.975 247 G CA 0.337 45.444 45.100 0.012 0.000 0.642 247 G HN 0.474 nan 8.290 nan 0.000 0.536 248 E N 0.592 120.810 120.200 0.030 0.000 2.328 248 E HA 0.414 4.765 4.350 0.001 0.000 0.265 248 E C 1.339 177.915 176.600 -0.040 0.000 1.057 248 E CA 0.978 57.376 56.400 -0.004 0.000 0.916 248 E CB 0.383 30.078 29.700 -0.009 0.000 0.993 248 E HN 1.409 nan 8.360 nan 0.000 0.446 249 G N 2.329 111.104 108.800 -0.042 0.000 2.162 249 G HA2 -0.278 3.683 3.960 0.001 0.000 0.260 249 G HA3 -0.278 3.683 3.960 0.001 0.000 0.260 249 G C 0.319 175.184 174.900 -0.058 0.000 0.976 249 G CA 0.242 45.309 45.100 -0.055 0.000 0.655 249 G HN 0.398 nan 8.290 nan 0.000 0.533 250 V N 1.433 121.319 119.914 -0.047 0.000 2.465 250 V HA 0.535 4.656 4.120 0.001 0.000 0.279 250 V C 1.634 177.702 176.094 -0.043 0.000 1.045 250 V CA 0.750 63.022 62.300 -0.045 0.000 0.938 250 V CB 1.366 33.169 31.823 -0.033 0.000 0.986 250 V HN 0.662 nan 8.190 nan 0.000 0.467 251 T N 0.659 115.182 114.554 -0.053 0.000 3.015 251 T HA 0.231 4.582 4.350 0.001 0.000 0.250 251 T C 0.362 175.032 174.700 -0.050 0.000 1.057 251 T CA 0.169 62.240 62.100 -0.049 0.000 1.066 251 T CB 0.368 69.205 68.868 -0.051 0.000 0.959 251 T HN 0.641 nan 8.240 nan 0.000 0.488 252 E N 0.170 120.333 120.200 -0.061 0.000 2.352 252 E HA 0.512 4.863 4.350 0.001 0.000 0.280 252 E C -1.886 174.683 176.600 -0.053 0.000 0.930 252 E CA -0.619 55.747 56.400 -0.055 0.000 0.765 252 E CB 2.160 31.821 29.700 -0.065 0.000 1.219 252 E HN 0.081 nan 8.360 nan 0.000 0.434 253 S N 4.482 120.157 115.700 -0.041 0.000 2.519 253 S HA 0.547 5.018 4.470 0.001 0.000 0.309 253 S C -1.188 173.394 174.600 -0.030 0.000 1.100 253 S CA -0.659 57.519 58.200 -0.037 0.000 1.059 253 S CB 0.529 63.707 63.200 -0.037 0.000 1.008 253 S HN 0.477 nan 8.310 nan 0.000 0.478 254 L N 5.625 126.833 121.223 -0.024 0.000 2.301 254 L HA 0.532 4.873 4.340 0.001 0.000 0.278 254 L C 0.643 177.504 176.870 -0.016 0.000 1.022 254 L CA -0.684 54.147 54.840 -0.015 0.000 0.854 254 L CB 0.996 43.053 42.059 -0.002 0.000 1.226 254 L HN 0.529 nan 8.230 nan 0.000 0.429 255 R N 1.436 121.924 120.500 -0.021 0.000 2.694 255 R HA 0.390 4.731 4.340 0.001 0.000 0.268 255 R C 0.185 176.473 176.300 -0.019 0.000 1.061 255 R CA 0.088 56.172 56.100 -0.026 0.000 1.133 255 R CB 1.033 31.315 30.300 -0.030 0.000 1.020 255 R HN 0.638 nan 8.270 nan 0.000 0.475 256 T N -2.332 112.207 114.554 -0.025 0.000 2.896 256 T HA 0.321 4.672 4.350 0.001 0.000 0.297 256 T C 0.315 174.997 174.700 -0.030 0.000 1.108 256 T CA -1.091 60.996 62.100 -0.021 0.000 1.004 256 T CB 1.986 70.844 68.868 -0.017 0.000 1.159 256 T HN 0.719 nan 8.240 nan 0.000 0.499 257 K N 0.005 120.389 120.400 -0.026 0.000 2.360 257 K HA 0.422 4.743 4.320 0.001 0.000 0.196 257 K C 0.506 177.081 176.600 -0.042 0.000 1.049 257 K CA -0.171 56.097 56.287 -0.032 0.000 1.049 257 K CB 0.388 32.875 32.500 -0.021 0.000 0.881 257 K HN 0.731 nan 8.250 nan 0.000 0.542 258 S N -0.968 114.706 115.700 -0.044 0.000 2.615 258 S HA 0.238 4.709 4.470 0.001 0.000 0.269 258 S C -0.252 174.309 174.600 -0.065 0.000 1.161 258 S CA -0.953 57.214 58.200 -0.056 0.000 0.817 258 S CB 0.960 64.141 63.200 -0.032 0.000 1.131 258 S HN 0.142 nan 8.310 nan 0.000 0.467 259 N N -0.099 118.540 118.700 -0.101 0.000 2.104 259 N HA -0.116 4.625 4.740 0.001 0.000 0.190 259 N C 1.423 176.923 175.510 -0.016 0.000 1.024 259 N CA 1.477 54.459 53.050 -0.113 0.000 0.853 259 N CB -0.285 38.062 38.487 -0.232 0.000 1.008 259 N HN 0.454 nan 8.380 nan 0.000 0.424 260 M N 0.623 120.222 119.600 -0.001 0.000 2.175 260 M HA -0.114 4.367 4.480 0.001 0.000 0.264 260 M C 1.587 177.899 176.300 0.019 0.000 1.063 260 M CA 1.261 56.574 55.300 0.022 0.000 1.119 260 M CB -1.020 31.592 32.600 0.019 0.000 1.377 260 M HN 0.070 nan 8.290 nan 0.000 0.415 261 D N 0.034 120.439 120.400 0.007 0.000 2.144 261 D HA -0.090 4.551 4.640 0.001 0.000 0.199 261 D C 2.006 178.317 176.300 0.019 0.000 0.984 261 D CA 1.635 55.640 54.000 0.009 0.000 0.834 261 D CB -0.248 40.551 40.800 -0.002 0.000 0.955 261 D HN 0.350 nan 8.370 nan 0.000 0.465 262 G N 0.200 109.010 108.800 0.017 0.000 2.446 262 G HA2 -0.240 3.721 3.960 0.001 0.000 0.217 262 G HA3 -0.240 3.721 3.960 0.001 0.000 0.217 262 G C 1.534 176.477 174.900 0.071 0.000 1.168 262 G CA 0.955 46.077 45.100 0.037 0.000 0.771 262 G HN 0.192 nan 8.290 nan 0.000 0.551 263 M N 1.049 120.696 119.600 0.078 0.000 2.213 263 M HA -0.005 4.476 4.480 0.001 0.000 0.263 263 M C 1.943 178.276 176.300 0.055 0.000 1.062 263 M CA 0.861 56.213 55.300 0.086 0.000 1.105 263 M CB -0.959 31.692 32.600 0.086 0.000 1.385 263 M HN 0.116 nan 8.290 nan 0.000 0.417 264 D N 0.554 120.979 120.400 0.041 0.000 2.117 264 D HA -0.135 4.506 4.640 0.001 0.000 0.197 264 D C 2.008 178.336 176.300 0.046 0.000 0.987 264 D CA 1.218 55.238 54.000 0.034 0.000 0.829 264 D CB -0.103 40.712 40.800 0.025 0.000 0.961 264 D HN 0.171 nan 8.370 nan 0.000 0.460 265 K N 0.372 120.804 120.400 0.053 0.000 2.097 265 K HA -0.026 4.295 4.320 0.001 0.000 0.205 265 K C 1.877 178.535 176.600 0.097 0.000 1.050 265 K CA 0.067 56.392 56.287 0.063 0.000 0.938 265 K CB -0.543 31.987 32.500 0.050 0.000 0.718 265 K HN 0.037 nan 8.250 nan 0.000 0.442 266 L N 0.222 121.513 121.223 0.112 0.000 2.012 266 L HA -0.168 4.173 4.340 0.001 0.000 0.210 266 L C 1.815 178.754 176.870 0.116 0.000 1.073 266 L CA 1.564 56.496 54.840 0.153 0.000 0.748 266 L CB -0.512 41.638 42.059 0.151 0.000 0.891 266 L HN -0.042 nan 8.230 nan 0.000 0.431 267 V N -0.003 119.950 119.914 0.065 0.000 2.332 267 V HA -0.321 3.800 4.120 0.001 0.000 0.248 267 V C 2.301 178.441 176.094 0.076 0.000 1.055 267 V CA 1.981 64.305 62.300 0.040 0.000 1.038 267 V CB -0.847 30.987 31.823 0.019 0.000 0.651 267 V HN 0.485 nan 8.190 nan 0.000 0.450 268 D N 0.384 120.836 120.400 0.085 0.000 2.133 268 D HA -0.176 4.465 4.640 0.001 0.000 0.195 268 D C 2.376 178.768 176.300 0.154 0.000 0.997 268 D CA 2.202 56.261 54.000 0.097 0.000 0.840 268 D CB -0.507 40.337 40.800 0.075 0.000 0.947 268 D HN 0.654 nan 8.370 nan 0.000 0.452 269 T N -1.156 113.523 114.554 0.208 0.000 2.904 269 T HA -0.038 4.313 4.350 0.001 0.000 0.267 269 T C 2.343 177.397 174.700 0.589 0.000 1.059 269 T CA 0.404 62.711 62.100 0.345 0.000 1.137 269 T CB -0.558 68.499 68.868 0.315 0.000 0.879 269 T HN 0.096 nan 8.240 nan 0.000 0.467 270 L N 1.340 122.799 121.223 0.393 0.000 2.079 270 L HA -0.061 4.280 4.340 0.001 0.000 0.210 270 L C 2.605 179.602 176.870 0.213 0.000 1.081 270 L CA 1.200 56.177 54.840 0.227 0.000 0.752 270 L CB -0.626 41.384 42.059 -0.081 0.000 0.896 270 L HN 0.268 nan 8.230 nan 0.000 0.433 271 N N -0.569 118.237 118.700 0.176 0.000 2.459 271 N HA 0.004 4.745 4.740 0.001 0.000 0.181 271 N C 0.594 176.205 175.510 0.170 0.000 1.046 271 N CA 0.668 53.801 53.050 0.138 0.000 0.904 271 N CB -0.045 38.502 38.487 0.099 0.000 0.964 271 N HN 0.314 nan 8.380 nan 0.000 0.444 272 M N 0.445 120.199 119.600 0.257 0.000 2.242 272 M HA 0.057 4.538 4.480 0.001 0.000 0.344 272 M C -0.115 176.367 176.300 0.302 0.000 1.140 272 M CA -0.328 55.142 55.300 0.283 0.000 1.160 272 M CB 0.719 33.525 32.600 0.344 0.000 1.491 272 M HN -0.184 nan 8.290 nan 0.000 0.459 273 D N 3.288 123.816 120.400 0.213 0.000 2.347 273 D HA 0.462 5.103 4.640 0.001 0.000 0.235 273 D C -1.512 174.922 176.300 0.224 0.000 1.149 273 D CA 0.020 54.104 54.000 0.140 0.000 0.850 273 D CB 0.217 41.068 40.800 0.085 0.000 1.061 273 D HN 0.356 nan 8.370 nan 0.000 0.487 274 F N 0.313 120.305 119.950 0.069 0.000 2.711 274 F HA 0.630 5.158 4.527 0.002 0.000 0.313 274 F C -1.147 174.687 175.800 0.057 0.000 1.141 274 F CA -1.056 56.970 58.000 0.043 0.000 0.941 274 F CB 1.682 40.694 39.000 0.019 0.000 1.349 274 F HN 0.064 nan 8.300 nan 0.000 0.464 275 T N 0.960 115.652 114.554 0.230 0.000 2.879 275 T HA 0.730 5.081 4.350 0.001 0.000 0.290 275 T C -0.239 174.620 174.700 0.266 0.000 0.993 275 T CA 0.440 62.654 62.100 0.191 0.000 0.975 275 T CB 0.692 69.700 68.868 0.233 0.000 0.981 275 T HN 2.010 nan 8.240 nan 0.000 0.439 276 G N 3.343 112.150 108.800 0.011 0.000 2.233 276 G HA2 0.232 4.192 3.960 0.001 0.000 0.162 276 G HA3 0.232 4.192 3.960 0.001 0.000 0.162 276 G C -1.937 172.901 174.900 -0.104 0.000 1.327 276 G CA -0.281 44.494 45.100 -0.542 0.000 1.187 276 G HN 1.001 nan 8.290 nan 0.000 0.479 277 L N 1.059 122.220 121.223 -0.104 0.000 2.362 277 L HA 0.851 5.192 4.340 0.001 0.000 0.275 277 L C 0.095 176.870 176.870 -0.158 0.000 0.998 277 L CA -0.229 54.570 54.840 -0.069 0.000 0.820 277 L CB 2.070 44.064 42.059 -0.108 0.000 1.270 277 L HN 0.987 nan 8.230 nan 0.000 0.415 278 S N 5.697 121.295 115.700 -0.170 0.000 2.456 278 S HA 0.573 5.043 4.470 0.001 0.000 0.316 278 S C -1.136 173.555 174.600 0.152 0.000 1.089 278 S CA -0.470 57.660 58.200 -0.117 0.000 1.101 278 S CB 0.225 63.368 63.200 -0.094 0.000 0.995 278 S HN 0.558 nan 8.310 nan 0.000 0.468 279 F N 6.269 126.230 119.950 0.018 0.000 2.496 279 F HA 0.547 5.075 4.527 0.002 0.000 0.341 279 F C -1.147 174.722 175.800 0.114 0.000 1.134 279 F CA -1.300 56.750 58.000 0.083 0.000 0.968 279 F CB 1.084 40.118 39.000 0.056 0.000 1.205 279 F HN 0.543 nan 8.300 nan 0.000 0.436 280 L N 6.251 127.790 121.223 0.526 0.000 2.317 280 L HA 0.487 4.827 4.340 0.001 0.000 0.281 280 L C -1.354 175.664 176.870 0.246 0.000 1.024 280 L CA -0.230 54.777 54.840 0.278 0.000 0.810 280 L CB 1.730 43.942 42.059 0.255 0.000 1.240 280 L HN 0.649 nan 8.230 nan 0.000 0.427 281 N N 3.938 122.696 118.700 0.097 0.000 2.392 281 N HA 0.492 5.233 4.740 0.001 0.000 0.283 281 N C -1.503 174.035 175.510 0.047 0.000 1.003 281 N CA -0.469 52.637 53.050 0.094 0.000 0.892 281 N CB 0.975 39.470 38.487 0.013 0.000 1.193 281 N HN 0.718 nan 8.380 nan 0.000 0.487 282 L N 4.433 125.690 121.223 0.057 0.000 2.288 282 L HA 0.305 4.646 4.340 0.001 0.000 0.283 282 L C 0.928 177.741 176.870 -0.095 0.000 1.072 282 L CA -0.401 54.409 54.840 -0.050 0.000 0.862 282 L CB 1.269 43.301 42.059 -0.045 0.000 1.245 282 L HN 0.514 nan 8.230 nan 0.000 0.432 283 V N 2.067 121.902 119.914 -0.131 0.000 3.052 283 V HA -0.105 4.016 4.120 0.001 0.000 0.254 283 V C 1.550 177.544 176.094 -0.166 0.000 1.100 283 V CA 1.280 63.522 62.300 -0.097 0.000 1.112 283 V CB 0.137 31.913 31.823 -0.078 0.000 0.738 283 V HN 0.754 nan 8.190 nan 0.000 0.469 284 D N 0.435 120.649 120.400 -0.310 0.000 2.149 284 D HA -0.176 4.465 4.640 0.001 0.000 0.198 284 D C 1.906 178.045 176.300 -0.269 0.000 0.990 284 D CA 1.436 55.242 54.000 -0.324 0.000 0.839 284 D CB -0.297 40.320 40.800 -0.304 0.000 0.948 284 D HN 0.515 nan 8.370 nan 0.000 0.460 285 F N 0.969 120.852 119.950 -0.111 0.000 2.091 285 F HA -0.145 4.383 4.527 0.001 0.000 0.299 285 F C 2.286 177.813 175.800 -0.455 0.000 1.103 285 F CA 1.145 58.924 58.000 -0.369 0.000 1.228 285 F CB -0.908 37.917 39.000 -0.292 0.000 0.984 285 F HN -0.028 nan 8.300 nan 0.000 0.477 286 D N -0.421 119.966 120.400 -0.022 0.000 2.110 286 D HA -0.043 4.598 4.640 0.001 0.000 0.202 286 D C 2.201 178.536 176.300 0.058 0.000 0.975 286 D CA 1.256 55.260 54.000 0.008 0.000 0.839 286 D CB -0.231 40.628 40.800 0.098 0.000 0.996 286 D HN 0.086 nan 8.370 nan 0.000 0.464 287 A N -0.224 122.600 122.820 0.006 0.000 1.929 287 A HA 0.034 4.355 4.320 0.001 0.000 0.216 287 A C 2.198 179.693 177.584 -0.148 0.000 1.176 287 A CA 0.894 52.930 52.037 -0.002 0.000 0.628 287 A CB -0.455 18.504 19.000 -0.068 0.000 0.816 287 A HN 0.369 nan 8.150 nan 0.000 0.444 288 L N -3.231 117.744 121.223 -0.414 0.000 2.470 288 L HA 0.212 4.553 4.340 0.001 0.000 0.219 288 L C 1.834 178.211 176.870 -0.821 0.000 1.071 288 L CA 0.476 54.850 54.840 -0.778 0.000 0.850 288 L CB -0.016 41.244 42.059 -1.332 0.000 1.040 288 L HN 0.434 nan 8.230 nan 0.000 0.475 289 F N -1.253 118.638 119.950 -0.099 0.000 2.531 289 F HA 0.288 4.816 4.527 0.002 0.000 0.273 289 F C 2.395 178.203 175.800 0.014 0.000 0.960 289 F CA 0.354 58.306 58.000 -0.080 0.000 1.207 289 F CB -0.743 38.141 39.000 -0.193 0.000 1.012 289 F HN -0.135 nan 8.300 nan 0.000 0.738 290 G N 0.580 109.430 108.800 0.083 0.000 2.511 290 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 290 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 290 G C 1.415 176.363 174.900 0.080 0.000 1.218 290 G CA 1.096 46.295 45.100 0.167 0.000 0.788 290 G HN 0.313 nan 8.290 nan 0.000 0.560 291 H N 0.601 119.751 119.070 0.133 0.000 2.421 291 H HA 0.044 4.602 4.556 0.002 0.000 0.298 291 H C 2.601 177.974 175.328 0.075 0.000 1.087 291 H CA 1.034 57.143 56.048 0.101 0.000 1.330 291 H CB 0.083 29.883 29.762 0.063 0.000 1.388 291 H HN 0.316 nan 8.280 nan 0.000 0.526 292 R N 0.536 121.137 120.500 0.168 0.000 2.313 292 R HA 0.029 4.370 4.340 0.001 0.000 0.199 292 R C 0.121 176.495 176.300 0.123 0.000 0.958 292 R CA -0.159 56.010 56.100 0.115 0.000 1.047 292 R CB 0.419 30.759 30.300 0.067 0.000 0.955 292 R HN 0.024 nan 8.270 nan 0.000 0.481 293 R N 1.666 122.255 120.500 0.149 0.000 3.267 293 R HA -0.154 4.186 4.340 0.001 0.000 0.254 293 R C -0.923 175.445 176.300 0.113 0.000 0.993 293 R CA 0.662 56.841 56.100 0.132 0.000 0.670 293 R CB -2.204 28.154 30.300 0.098 0.000 1.125 293 R HN 0.300 nan 8.270 nan 0.000 0.434 294 D N 0.269 120.774 120.400 0.175 0.000 2.434 294 D HA 0.282 4.923 4.640 0.001 0.000 0.275 294 D C -1.188 175.191 176.300 0.131 0.000 1.172 294 D CA -2.243 51.850 54.000 0.156 0.000 0.916 294 D CB 1.052 42.014 40.800 0.271 0.000 1.041 294 D HN 0.028 nan 8.370 nan 0.000 0.501 295 P HA -0.183 nan 4.420 nan 0.000 0.218 295 P C 1.330 178.558 177.300 -0.121 0.000 1.149 295 P CA 0.857 63.867 63.100 -0.149 0.000 0.817 295 P CB 0.597 32.028 31.700 -0.448 0.000 0.785 296 Q N 0.837 120.543 119.800 -0.157 0.000 2.020 296 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 296 Q C 2.423 178.408 176.000 -0.024 0.000 0.982 296 Q CA 2.471 58.318 55.803 0.073 0.000 0.838 296 Q CB -1.623 27.223 28.738 0.179 0.000 0.899 296 Q HN 0.192 nan 8.270 nan 0.000 0.423 297 G N -0.815 107.940 108.800 -0.076 0.000 2.442 297 G HA2 -0.298 3.663 3.960 0.001 0.000 0.219 297 G HA3 -0.298 3.663 3.960 0.001 0.000 0.219 297 G C 1.243 175.524 174.900 -1.031 0.000 1.141 297 G CA 0.946 45.791 45.100 -0.425 0.000 0.763 297 G HN 0.432 nan 8.290 nan 0.000 0.554 298 Y N 1.997 121.911 120.300 -0.644 0.000 2.145 298 Y HA -0.033 4.518 4.550 0.001 0.000 0.286 298 Y C 2.843 178.612 175.900 -0.218 0.000 1.145 298 Y CA 1.058 58.936 58.100 -0.369 0.000 1.148 298 Y CB -0.776 37.673 38.460 -0.018 0.000 0.981 298 Y HN 0.135 nan 8.280 nan 0.000 0.507 299 G N -0.474 108.363 108.800 0.063 0.000 2.446 299 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 299 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 299 G C 1.566 176.478 174.900 0.020 0.000 1.168 299 G CA 1.041 46.163 45.100 0.037 0.000 0.771 299 G HN 0.487 nan 8.290 nan 0.000 0.551 300 E N 0.528 120.699 120.200 -0.049 0.000 2.077 300 E HA -0.064 4.287 4.350 0.001 0.000 0.193 300 E C 2.937 179.532 176.600 -0.007 0.000 0.989 300 E CA 0.789 57.164 56.400 -0.040 0.000 0.800 300 E CB -0.209 29.450 29.700 -0.070 0.000 0.746 300 E HN 0.418 nan 8.360 nan 0.000 0.452 301 A N 1.145 123.920 122.820 -0.075 0.000 1.902 301 A HA -0.171 4.150 4.320 0.001 0.000 0.217 301 A C 2.194 180.025 177.584 0.411 0.000 1.181 301 A CA 1.093 53.196 52.037 0.110 0.000 0.623 301 A CB -0.640 18.389 19.000 0.048 0.000 0.818 301 A HN 0.134 nan 8.150 nan 0.000 0.443 302 L N -0.847 120.610 121.223 0.390 0.000 2.046 302 L HA -0.267 4.074 4.340 0.001 0.000 0.208 302 L C 2.917 179.950 176.870 0.272 0.000 1.077 302 L CA 1.685 56.720 54.840 0.325 0.000 0.747 302 L CB -0.529 41.590 42.059 0.099 0.000 0.896 302 L HN 0.494 nan 8.230 nan 0.000 0.432 303 Q N -0.393 119.498 119.800 0.152 0.000 2.119 303 Q HA -0.213 4.128 4.340 0.001 0.000 0.201 303 Q C 2.083 178.132 176.000 0.081 0.000 0.972 303 Q CA 1.345 57.199 55.803 0.086 0.000 0.847 303 Q CB -0.062 28.702 28.738 0.043 0.000 0.903 303 Q HN 0.543 nan 8.270 nan 0.000 0.433 304 E N 0.102 120.371 120.200 0.115 0.000 2.051 304 E HA -0.223 4.128 4.350 0.001 0.000 0.192 304 E C 1.734 178.406 176.600 0.120 0.000 0.991 304 E CA 1.218 57.675 56.400 0.095 0.000 0.799 304 E CB -0.202 29.554 29.700 0.093 0.000 0.748 304 E HN 0.367 nan 8.360 nan 0.000 0.449 305 Y N 2.100 122.467 120.300 0.112 0.000 2.128 305 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 305 Y C 1.977 177.911 175.900 0.057 0.000 1.154 305 Y CA 1.943 60.121 58.100 0.131 0.000 1.149 305 Y CB -0.292 38.364 38.460 0.326 0.000 0.976 305 Y HN -0.003 nan 8.280 nan 0.000 0.505 306 D N 0.144 120.411 120.400 -0.222 0.000 2.144 306 D HA -0.194 4.447 4.640 0.001 0.000 0.199 306 D C 2.056 178.169 176.300 -0.313 0.000 0.984 306 D CA 1.316 55.091 54.000 -0.374 0.000 0.834 306 D CB -0.074 40.658 40.800 -0.113 0.000 0.955 306 D HN 0.526 nan 8.370 nan 0.000 0.465 307 A N 0.736 123.447 122.820 -0.182 0.000 2.121 307 A HA -0.097 4.224 4.320 0.001 0.000 0.218 307 A C 2.082 179.555 177.584 -0.186 0.000 1.154 307 A CA 0.600 52.547 52.037 -0.149 0.000 0.679 307 A CB -0.197 18.757 19.000 -0.077 0.000 0.795 307 A HN 0.099 nan 8.150 nan 0.000 0.458 308 R N -0.402 119.965 120.500 -0.221 0.000 2.193 308 R HA 0.143 4.483 4.340 0.001 0.000 0.213 308 R C 1.757 177.867 176.300 -0.316 0.000 1.055 308 R CA 0.438 56.415 56.100 -0.206 0.000 0.995 308 R CB -0.778 29.445 30.300 -0.128 0.000 0.893 308 R HN 0.568 nan 8.270 nan 0.000 0.459 309 L N 0.817 121.749 121.223 -0.485 0.000 2.083 309 L HA -0.111 4.230 4.340 0.001 0.000 0.209 309 L C -0.642 175.618 176.870 -1.016 0.000 1.083 309 L CA 1.390 55.786 54.840 -0.740 0.000 0.752 309 L CB -1.409 40.141 42.059 -0.848 0.000 0.899 309 L HN 0.072 nan 8.230 nan 0.000 0.433 310 P HA -0.203 nan 4.420 nan 0.000 0.218 310 P C 1.366 178.515 177.300 -0.252 0.000 1.148 310 P CA 1.253 64.057 63.100 -0.493 0.000 0.822 310 P CB 0.083 31.654 31.700 -0.216 0.000 0.784 311 E N -0.361 119.709 120.200 -0.215 0.000 2.106 311 E HA -0.133 4.218 4.350 0.001 0.000 0.192 311 E C 1.765 178.310 176.600 -0.092 0.000 0.984 311 E CA 0.939 57.272 56.400 -0.111 0.000 0.806 311 E CB -0.300 29.345 29.700 -0.091 0.000 0.750 311 E HN -0.050 nan 8.360 nan 0.000 0.458 312 V N 0.895 120.712 119.914 -0.162 0.000 2.295 312 V HA -0.257 3.864 4.120 0.001 0.000 0.246 312 V C 2.110 178.265 176.094 0.101 0.000 1.049 312 V CA 1.656 63.906 62.300 -0.083 0.000 1.024 312 V CB -0.664 31.097 31.823 -0.104 0.000 0.648 312 V HN 0.301 nan 8.190 nan 0.000 0.447 313 F N 1.070 121.030 119.950 0.016 0.000 2.120 313 F HA -0.185 4.343 4.527 0.002 0.000 0.300 313 F C 2.513 178.350 175.800 0.061 0.000 1.095 313 F CA 1.076 59.132 58.000 0.094 0.000 1.249 313 F CB -1.712 37.332 39.000 0.073 0.000 0.995 313 F HN 0.164 nan 8.300 nan 0.000 0.480 314 A N -0.222 122.720 122.820 0.203 0.000 2.019 314 A HA -0.182 4.139 4.320 0.001 0.000 0.219 314 A C 2.168 179.793 177.584 0.069 0.000 1.164 314 A CA 1.525 53.628 52.037 0.111 0.000 0.644 314 A CB -0.588 18.447 19.000 0.059 0.000 0.805 314 A HN 0.398 nan 8.150 nan 0.000 0.449 315 K N -0.808 119.618 120.400 0.043 0.000 2.356 315 K HA 0.274 4.595 4.320 0.001 0.000 0.195 315 K C -0.189 176.403 176.600 -0.014 0.000 1.037 315 K CA -0.221 56.068 56.287 0.003 0.000 1.014 315 K CB 0.003 32.484 32.500 -0.032 0.000 0.815 315 K HN 0.375 nan 8.250 nan 0.000 0.507 316 L N 2.614 123.837 121.223 -0.001 0.000 2.499 316 L HA 0.002 4.343 4.340 0.001 0.000 0.273 316 L C 0.339 177.213 176.870 0.007 0.000 1.195 316 L CA 0.361 55.190 54.840 -0.019 0.000 0.882 316 L CB 0.262 42.315 42.059 -0.010 0.000 1.133 316 L HN 0.040 nan 8.230 nan 0.000 0.483 317 K N 2.265 122.679 120.400 0.024 0.000 2.132 317 K HA 0.196 4.517 4.320 0.001 0.000 0.241 317 K C 0.687 177.301 176.600 0.025 0.000 1.000 317 K CA -0.963 55.342 56.287 0.030 0.000 0.911 317 K CB 1.058 33.584 32.500 0.043 0.000 1.093 317 K HN 0.414 nan 8.250 nan 0.000 0.460 318 E N 1.404 121.619 120.200 0.024 0.000 2.160 318 E HA -0.185 4.166 4.350 0.001 0.000 0.195 318 E C 0.757 177.401 176.600 0.072 0.000 0.991 318 E CA 1.436 57.851 56.400 0.026 0.000 0.810 318 E CB -0.139 29.568 29.700 0.013 0.000 0.742 318 E HN 0.599 nan 8.360 nan 0.000 0.466 319 D N 0.536 120.986 120.400 0.083 0.000 2.358 319 D HA 0.029 4.670 4.640 0.001 0.000 0.224 319 D C -0.376 176.083 176.300 0.264 0.000 1.123 319 D CA -0.177 53.908 54.000 0.142 0.000 0.833 319 D CB -0.121 40.704 40.800 0.041 0.000 0.946 319 D HN -0.175 nan 8.370 nan 0.000 0.505 320 D N 0.655 121.176 120.400 0.202 0.000 2.163 320 D HA 0.403 5.044 4.640 0.001 0.000 0.248 320 D C -0.567 175.700 176.300 -0.055 0.000 1.035 320 D CA -0.581 53.519 54.000 0.166 0.000 0.872 320 D CB 2.228 43.161 40.800 0.221 0.000 1.183 320 D HN 0.063 nan 8.370 nan 0.000 0.445 321 L N 2.397 123.490 121.223 -0.216 0.000 2.356 321 L HA 0.466 4.807 4.340 0.001 0.000 0.277 321 L C -1.688 175.159 176.870 -0.040 0.000 0.996 321 L CA -0.866 53.694 54.840 -0.465 0.000 0.822 321 L CB 1.621 43.040 42.059 -1.066 0.000 1.256 321 L HN 0.224 nan 8.230 nan 0.000 0.413 322 L N 6.038 127.271 121.223 0.017 0.000 2.272 322 L HA 0.629 4.970 4.340 0.001 0.000 0.289 322 L C -1.513 175.447 176.870 0.150 0.000 1.032 322 L CA -0.052 54.895 54.840 0.179 0.000 0.810 322 L CB 1.104 43.310 42.059 0.244 0.000 1.205 322 L HN 0.602 nan 8.230 nan 0.000 0.422 323 L N 6.699 128.013 121.223 0.153 0.000 2.333 323 L HA 0.575 4.916 4.340 0.001 0.000 0.280 323 L C -0.729 176.224 176.870 0.138 0.000 1.004 323 L CA -0.460 54.457 54.840 0.128 0.000 0.820 323 L CB 1.784 43.899 42.059 0.094 0.000 1.247 323 L HN 0.562 nan 8.230 nan 0.000 0.416 324 I N 2.284 122.930 120.570 0.126 0.000 2.436 324 I HA 0.582 4.753 4.170 0.001 0.000 0.289 324 I C -0.025 176.116 176.117 0.040 0.000 1.010 324 I CA -0.046 61.326 61.300 0.120 0.000 1.098 324 I CB 2.256 40.363 38.000 0.177 0.000 1.266 324 I HN 0.596 nan 8.210 nan 0.000 0.434 325 T N 3.675 118.227 114.554 -0.003 0.000 2.626 325 T HA 0.883 5.234 4.350 0.001 0.000 0.299 325 T C -1.768 172.848 174.700 -0.140 0.000 1.181 325 T CA -0.289 61.755 62.100 -0.093 0.000 1.053 325 T CB 1.793 70.578 68.868 -0.138 0.000 1.566 325 T HN 0.708 nan 8.240 nan 0.000 0.486 326 A N 0.249 122.921 122.820 -0.247 0.000 2.569 326 A HA 0.696 5.017 4.320 0.001 0.000 0.290 326 A C -0.444 176.893 177.584 -0.411 0.000 1.136 326 A CA 0.042 51.911 52.037 -0.281 0.000 0.710 326 A CB 1.326 20.171 19.000 -0.258 0.000 1.303 326 A HN 0.838 nan 8.150 nan 0.000 0.413 327 D N -1.256 118.904 120.400 -0.399 0.000 2.441 327 D HA 0.263 4.904 4.640 0.001 0.000 0.210 327 D C 0.247 176.568 176.300 0.035 0.000 1.102 327 D CA 1.143 54.987 54.000 -0.260 0.000 0.840 327 D CB -0.084 40.577 40.800 -0.232 0.000 0.990 327 D HN 0.839 nan 8.370 nan 0.000 0.505 328 H N -3.404 115.651 119.070 -0.024 0.000 2.832 328 H HA 0.526 5.083 4.556 0.002 0.000 0.259 328 H C -0.402 174.865 175.328 -0.101 0.000 1.448 328 H CA -0.990 55.046 56.048 -0.020 0.000 1.122 328 H CB 0.514 30.227 29.762 -0.080 0.000 1.772 328 H HN 0.021 nan 8.280 nan 0.000 0.491 329 G N -0.935 107.913 108.800 0.079 0.000 2.491 329 G HA2 0.443 4.404 3.960 0.001 0.000 0.327 329 G HA3 0.443 4.404 3.960 0.001 0.000 0.327 329 G C -0.819 174.144 174.900 0.106 0.000 1.189 329 G CA -0.600 44.507 45.100 0.011 0.000 0.956 329 G HN 0.762 nan 8.290 nan 0.000 0.491 330 N N 0.053 118.784 118.700 0.052 0.000 2.884 330 N HA 0.051 4.792 4.740 0.001 0.000 0.211 330 N C -1.500 174.074 175.510 0.106 0.000 1.442 330 N CA -0.574 52.518 53.050 0.070 0.000 0.757 330 N CB 0.931 39.435 38.487 0.029 0.000 1.461 330 N HN 0.429 nan 8.380 nan 0.000 0.557 331 D N 2.116 122.545 120.400 0.048 0.000 2.363 331 D HA 0.104 4.745 4.640 0.001 0.000 0.263 331 D C -1.382 175.003 176.300 0.143 0.000 1.258 331 D CA -1.481 52.563 54.000 0.073 0.000 0.907 331 D CB 1.293 42.152 40.800 0.098 0.000 1.107 331 D HN 0.320 nan 8.370 nan 0.000 0.495 332 P HA -0.031 nan 4.420 nan 0.000 0.242 332 P C 1.144 178.498 177.300 0.090 0.000 1.197 332 P CA 0.553 63.746 63.100 0.155 0.000 0.765 332 P CB -0.238 31.584 31.700 0.204 0.000 0.936 333 I N -5.528 115.091 120.570 0.083 0.000 4.082 333 I HA 0.343 4.514 4.170 0.001 0.000 0.337 333 I C 0.632 176.780 176.117 0.052 0.000 1.352 333 I CA -0.624 60.689 61.300 0.021 0.000 1.097 333 I CB -0.657 37.291 38.000 -0.085 0.000 1.048 333 I HN -0.268 nan 8.210 nan 0.000 0.393 334 H N 3.359 122.448 119.070 0.032 0.000 2.707 334 H HA 0.389 4.946 4.556 0.001 0.000 0.359 334 H C -2.266 173.084 175.328 0.036 0.000 1.113 334 H CA -0.923 55.150 56.048 0.041 0.000 1.422 334 H CB 0.659 30.462 29.762 0.067 0.000 1.443 334 H HN 0.047 nan 8.280 nan 0.000 0.591 335 P HA 0.154 nan 4.420 nan 0.000 0.271 335 P C 0.155 177.465 177.300 0.016 0.000 1.233 335 P CA 0.918 63.928 63.100 -0.150 0.000 0.789 335 P CB 0.465 32.029 31.700 -0.227 0.000 0.951 336 G N 0.793 109.613 108.800 0.033 0.000 2.598 336 G HA2 -0.186 3.774 3.960 0.001 0.000 0.244 336 G HA3 -0.186 3.774 3.960 0.001 0.000 0.244 336 G C 0.570 175.534 174.900 0.107 0.000 1.302 336 G CA 0.418 45.560 45.100 0.069 0.000 0.903 336 G HN 0.748 nan 8.290 nan 0.000 0.575 337 T N -3.004 111.622 114.554 0.119 0.000 3.016 337 T HA 0.379 4.730 4.350 0.001 0.000 0.271 337 T C 0.394 175.244 174.700 0.251 0.000 0.968 337 T CA 1.094 63.296 62.100 0.170 0.000 0.891 337 T CB 0.582 69.523 68.868 0.122 0.000 1.149 337 T HN 0.682 nan 8.240 nan 0.000 0.524 338 D N 1.487 121.983 120.400 0.161 0.000 2.377 338 D HA 0.209 4.849 4.640 0.001 0.000 0.245 338 D C 0.141 176.519 176.300 0.130 0.000 1.196 338 D CA -0.369 53.695 54.000 0.108 0.000 0.962 338 D CB 0.629 41.449 40.800 0.033 0.000 1.127 338 D HN 0.440 nan 8.370 nan 0.000 0.471 339 H N -0.827 118.233 119.070 -0.017 0.000 2.822 339 H HA 0.240 4.797 4.556 0.002 0.000 0.373 339 H C 0.161 175.414 175.328 -0.125 0.000 1.223 339 H CA -0.101 55.875 56.048 -0.119 0.000 1.436 339 H CB 0.541 30.119 29.762 -0.307 0.000 1.439 339 H HN 0.273 nan 8.280 nan 0.000 0.618 340 T N -0.291 114.260 114.554 -0.005 0.000 2.855 340 T HA 0.327 4.678 4.350 0.001 0.000 0.281 340 T C -0.031 174.563 174.700 -0.176 0.000 1.007 340 T CA -1.255 60.746 62.100 -0.166 0.000 1.009 340 T CB 1.931 70.635 68.868 -0.275 0.000 0.983 340 T HN 0.413 nan 8.240 nan 0.000 0.455 341 R N 1.766 122.087 120.500 -0.298 0.000 2.248 341 R HA 0.365 4.706 4.340 0.001 0.000 0.337 341 R C -0.413 175.739 176.300 -0.247 0.000 1.085 341 R CA 0.180 56.030 56.100 -0.418 0.000 0.934 341 R CB -0.402 29.412 30.300 -0.809 0.000 1.034 341 R HN 0.800 nan 8.270 nan 0.000 0.465 342 E N 3.106 123.207 120.200 -0.165 0.000 2.367 342 E HA 0.184 4.535 4.350 0.001 0.000 0.273 342 E C -0.952 175.624 176.600 -0.041 0.000 0.903 342 E CA -1.092 55.248 56.400 -0.100 0.000 0.764 342 E CB 1.274 30.947 29.700 -0.045 0.000 1.252 342 E HN 0.364 nan 8.360 nan 0.000 0.446 343 Y N 0.347 120.658 120.300 0.019 0.000 2.511 343 Y HA 0.111 4.662 4.550 0.002 0.000 0.347 343 Y C 0.636 176.544 175.900 0.014 0.000 1.257 343 Y CA -0.142 57.990 58.100 0.055 0.000 1.469 343 Y CB 0.431 38.904 38.460 0.021 0.000 1.353 343 Y HN 0.189 nan 8.280 nan 0.000 0.617 344 V N 0.756 120.782 119.914 0.187 0.000 2.715 344 V HA 0.667 4.788 4.120 0.001 0.000 0.310 344 V C -2.724 173.344 176.094 -0.042 0.000 1.054 344 V CA -2.991 59.293 62.300 -0.027 0.000 0.928 344 V CB 1.680 33.353 31.823 -0.250 0.000 1.007 344 V HN 0.548 nan 8.190 nan 0.000 0.437 345 P HA 0.395 nan 4.420 nan 0.000 0.274 345 P C -1.112 176.143 177.300 -0.075 0.000 1.231 345 P CA -0.225 62.837 63.100 -0.062 0.000 0.790 345 P CB 1.540 33.203 31.700 -0.062 0.000 0.951 346 L N 2.938 124.128 121.223 -0.055 0.000 2.406 346 L HA 0.493 4.834 4.340 0.001 0.000 0.272 346 L C -1.490 175.368 176.870 -0.019 0.000 0.980 346 L CA -0.513 54.287 54.840 -0.066 0.000 0.831 346 L CB 1.159 43.135 42.059 -0.139 0.000 1.253 346 L HN 0.209 nan 8.230 nan 0.000 0.406 347 L N 5.021 126.258 121.223 0.023 0.000 2.362 347 L HA 0.919 5.260 4.340 0.001 0.000 0.275 347 L C -0.424 176.508 176.870 0.104 0.000 0.998 347 L CA -0.703 54.185 54.840 0.080 0.000 0.820 347 L CB 2.047 44.164 42.059 0.097 0.000 1.270 347 L HN 0.781 nan 8.230 nan 0.000 0.415 348 A N 3.142 126.046 122.820 0.140 0.000 2.340 348 A HA 0.643 4.963 4.320 0.001 0.000 0.297 348 A C -1.812 175.929 177.584 0.262 0.000 1.195 348 A CA -0.344 51.794 52.037 0.168 0.000 0.769 348 A CB 0.761 19.842 19.000 0.135 0.000 1.163 348 A HN 0.568 nan 8.150 nan 0.000 0.472 349 Y N 2.085 122.417 120.300 0.054 0.000 2.406 349 Y HA 0.693 5.244 4.550 0.001 0.000 0.340 349 Y C -0.428 175.466 175.900 -0.011 0.000 0.975 349 Y CA -0.858 57.255 58.100 0.022 0.000 1.056 349 Y CB 2.058 40.481 38.460 -0.060 0.000 1.210 349 Y HN 0.654 nan 8.280 nan 0.000 0.448 350 S N 6.521 121.846 115.700 -0.625 0.000 2.536 350 S HA 0.506 4.977 4.470 0.001 0.000 0.287 350 S C -2.438 171.685 174.600 -0.794 0.000 1.101 350 S CA -1.888 55.916 58.200 -0.659 0.000 0.950 350 S CB 1.880 65.001 63.200 -0.131 0.000 1.056 350 S HN 0.524 nan 8.310 nan 0.000 0.481 351 P HA -0.062 nan 4.420 nan 0.000 0.223 351 P C 1.167 178.426 177.300 -0.069 0.000 1.144 351 P CA 0.920 63.872 63.100 -0.247 0.000 0.783 351 P CB -0.079 31.557 31.700 -0.107 0.000 0.771 352 S N -2.011 113.663 115.700 -0.043 0.000 2.555 352 S HA 0.010 4.481 4.470 0.001 0.000 0.230 352 S C 1.064 175.697 174.600 0.054 0.000 0.978 352 S CA 0.320 58.534 58.200 0.022 0.000 0.934 352 S CB -1.025 62.200 63.200 0.042 0.000 0.766 352 S HN 0.104 nan 8.310 nan 0.000 0.533 353 M N 2.344 121.987 119.600 0.072 0.000 3.237 353 M HA 0.262 4.743 4.480 0.001 0.000 0.266 353 M C 0.752 177.112 176.300 0.099 0.000 1.456 353 M CA -0.392 54.988 55.300 0.133 0.000 1.593 353 M CB 0.333 33.063 32.600 0.215 0.000 1.129 353 M HN -0.017 nan 8.290 nan 0.000 0.547 354 K N 0.865 121.306 120.400 0.069 0.000 2.147 354 K HA -0.084 4.237 4.320 0.001 0.000 0.205 354 K C 0.899 177.520 176.600 0.035 0.000 1.049 354 K CA 1.193 57.509 56.287 0.047 0.000 0.936 354 K CB 0.156 32.676 32.500 0.033 0.000 0.722 354 K HN 0.497 nan 8.250 nan 0.000 0.446 355 E N 0.229 120.449 120.200 0.033 0.000 2.451 355 E HA 0.180 4.531 4.350 0.001 0.000 0.194 355 E C 0.710 177.301 176.600 -0.015 0.000 1.027 355 E CA 0.100 56.506 56.400 0.009 0.000 0.914 355 E CB 0.118 29.824 29.700 0.009 0.000 1.054 355 E HN 0.333 nan 8.360 nan 0.000 0.461 356 G N 0.236 109.034 108.800 -0.003 0.000 2.698 356 G HA2 -0.164 3.797 3.960 0.001 0.000 0.233 356 G HA3 -0.164 3.797 3.960 0.001 0.000 0.233 356 G C 0.347 175.136 174.900 -0.184 0.000 1.352 356 G CA -0.523 44.549 45.100 -0.048 0.000 0.879 356 G HN 0.453 nan 8.290 nan 0.000 0.567 357 G N -1.324 107.278 108.800 -0.331 0.000 2.887 357 G HA2 0.901 4.862 3.960 0.001 0.000 0.277 357 G HA3 0.901 4.862 3.960 0.001 0.000 0.277 357 G C -0.201 174.319 174.900 -0.634 0.000 1.346 357 G CA 0.598 45.123 45.100 -0.959 0.000 1.058 357 G HN 1.528 nan 8.290 nan 0.000 0.535 358 Q N -1.605 117.694 119.800 -0.836 0.000 2.693 358 Q HA 0.470 4.811 4.340 0.001 0.000 0.306 358 Q C -1.102 174.484 176.000 -0.691 0.000 0.969 358 Q CA -0.879 54.704 55.803 -0.367 0.000 0.757 358 Q CB 1.604 30.229 28.738 -0.187 0.000 1.494 358 Q HN 0.480 nan 8.270 nan 0.000 0.459 359 E N 0.899 120.617 120.200 -0.804 0.000 2.376 359 E HA 0.195 4.546 4.350 0.001 0.000 0.266 359 E C -0.908 175.461 176.600 -0.385 0.000 1.009 359 E CA -0.140 55.688 56.400 -0.955 0.000 0.902 359 E CB 0.577 29.999 29.700 -0.462 0.000 0.972 359 E HN 0.377 nan 8.360 nan 0.000 0.439 360 L N 5.906 126.924 121.223 -0.341 0.000 2.379 360 L HA 0.394 4.735 4.340 0.001 0.000 0.269 360 L C -2.012 174.774 176.870 -0.139 0.000 1.084 360 L CA -2.361 52.374 54.840 -0.176 0.000 0.802 360 L CB 0.893 42.818 42.059 -0.224 0.000 1.175 360 L HN 0.492 nan 8.230 nan 0.000 0.448 361 P HA -0.043 nan 4.420 nan 0.000 0.266 361 P C -0.445 176.831 177.300 -0.040 0.000 1.195 361 P CA -0.401 62.675 63.100 -0.041 0.000 0.768 361 P CB 0.311 32.008 31.700 -0.004 0.000 0.838 362 L N 4.006 125.213 121.223 -0.026 0.000 2.615 362 L HA -0.057 4.284 4.340 0.001 0.000 0.284 362 L C 0.249 177.149 176.870 0.050 0.000 1.237 362 L CA 0.732 55.569 54.840 -0.004 0.000 0.905 362 L CB -0.253 41.811 42.059 0.008 0.000 1.149 362 L HN 0.378 nan 8.230 nan 0.000 0.499 363 R N 5.206 125.750 120.500 0.074 0.000 2.248 363 R HA 0.125 4.466 4.340 0.001 0.000 0.328 363 R C 0.960 177.373 176.300 0.187 0.000 1.067 363 R CA -0.372 55.812 56.100 0.139 0.000 0.924 363 R CB 0.393 30.790 30.300 0.161 0.000 1.013 363 R HN 0.564 nan 8.270 nan 0.000 0.454 364 Q N 0.183 120.082 119.800 0.164 0.000 2.435 364 Q HA -0.010 4.331 4.340 0.001 0.000 0.207 364 Q C 0.395 176.486 176.000 0.152 0.000 0.956 364 Q CA 0.862 56.754 55.803 0.150 0.000 0.917 364 Q CB 0.434 29.241 28.738 0.115 0.000 0.997 364 Q HN 0.571 nan 8.270 nan 0.000 0.497 365 T N -1.701 112.970 114.554 0.196 0.000 2.894 365 T HA 0.330 4.681 4.350 0.001 0.000 0.309 365 T C -0.007 174.906 174.700 0.355 0.000 1.208 365 T CA -0.664 61.552 62.100 0.194 0.000 1.016 365 T CB 0.527 69.499 68.868 0.175 0.000 1.192 365 T HN -0.176 nan 8.240 nan 0.000 0.491 366 F N 2.047 122.082 119.950 0.142 0.000 2.333 366 F HA 0.112 4.639 4.527 0.001 0.000 0.300 366 F C 2.694 178.594 175.800 0.167 0.000 1.083 366 F CA 0.992 59.075 58.000 0.140 0.000 1.395 366 F CB -1.427 37.644 39.000 0.118 0.000 1.056 366 F HN 0.763 nan 8.300 nan 0.000 0.529 367 A N -0.081 122.959 122.820 0.366 0.000 2.178 367 A HA -0.173 4.148 4.320 0.001 0.000 0.218 367 A C 1.840 179.563 177.584 0.232 0.000 1.157 367 A CA 1.493 53.707 52.037 0.295 0.000 0.689 367 A CB -0.744 18.445 19.000 0.314 0.000 0.787 367 A HN 0.210 nan 8.150 nan 0.000 0.465 368 D N 0.195 120.747 120.400 0.253 0.000 2.182 368 D HA -0.144 4.496 4.640 0.001 0.000 0.201 368 D C 1.682 178.079 176.300 0.161 0.000 0.986 368 D CA 0.977 55.114 54.000 0.230 0.000 0.847 368 D CB -0.260 40.750 40.800 0.350 0.000 0.942 368 D HN 0.581 nan 8.370 nan 0.000 0.467 369 I N 0.556 121.260 120.570 0.223 0.000 2.163 369 I HA -0.162 4.009 4.170 0.001 0.000 0.240 369 I C 2.578 178.687 176.117 -0.012 0.000 1.081 369 I CA 1.362 62.733 61.300 0.118 0.000 1.353 369 I CB -0.649 37.430 38.000 0.131 0.000 1.054 369 I HN 0.045 nan 8.210 nan 0.000 0.407 370 G N 0.591 109.423 108.800 0.054 0.000 2.469 370 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 370 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 370 G C 1.842 176.737 174.900 -0.008 0.000 1.150 370 G CA 0.969 46.091 45.100 0.036 0.000 0.763 370 G HN 0.510 nan 8.290 nan 0.000 0.561 371 A N 0.148 122.963 122.820 -0.008 0.000 1.902 371 A HA -0.016 4.305 4.320 0.001 0.000 0.217 371 A C 2.547 180.040 177.584 -0.150 0.000 1.181 371 A CA 2.471 54.477 52.037 -0.051 0.000 0.623 371 A CB -0.893 18.095 19.000 -0.019 0.000 0.818 371 A HN 0.313 nan 8.150 nan 0.000 0.443 372 T N -0.383 113.999 114.554 -0.287 0.000 2.737 372 T HA -0.104 4.247 4.350 0.001 0.000 0.265 372 T C 1.897 176.428 174.700 -0.282 0.000 1.038 372 T CA 1.524 63.352 62.100 -0.452 0.000 1.144 372 T CB -0.457 67.818 68.868 -0.988 0.000 0.866 372 T HN 0.151 nan 8.240 nan 0.000 0.434 373 V N 1.824 121.625 119.914 -0.189 0.000 2.287 373 V HA -0.195 3.926 4.120 0.001 0.000 0.248 373 V C 2.919 179.006 176.094 -0.011 0.000 1.053 373 V CA 1.809 64.065 62.300 -0.074 0.000 1.027 373 V CB -1.260 30.549 31.823 -0.022 0.000 0.646 373 V HN 0.539 nan 8.190 nan 0.000 0.447 374 A N -0.503 122.300 122.820 -0.028 0.000 1.877 374 A HA -0.295 4.026 4.320 0.001 0.000 0.216 374 A C 2.303 179.864 177.584 -0.039 0.000 1.186 374 A CA 2.118 54.151 52.037 -0.007 0.000 0.620 374 A CB -0.570 18.424 19.000 -0.011 0.000 0.822 374 A HN 0.638 nan 8.150 nan 0.000 0.443 375 E N -0.074 120.071 120.200 -0.091 0.000 2.077 375 E HA -0.237 4.113 4.350 0.001 0.000 0.193 375 E C 2.071 178.581 176.600 -0.150 0.000 0.989 375 E CA 1.162 57.498 56.400 -0.107 0.000 0.800 375 E CB -0.283 29.341 29.700 -0.127 0.000 0.746 375 E HN 0.710 nan 8.360 nan 0.000 0.452 376 N N -0.230 118.329 118.700 -0.234 0.000 2.069 376 N HA -0.185 4.556 4.740 0.001 0.000 0.191 376 N C 1.314 176.529 175.510 -0.492 0.000 1.031 376 N CA 1.242 54.052 53.050 -0.400 0.000 0.852 376 N CB -0.165 37.983 38.487 -0.564 0.000 1.018 376 N HN 0.180 nan 8.380 nan 0.000 0.423 377 F N -0.104 119.733 119.950 -0.188 0.000 2.765 377 F HA 0.283 4.810 4.527 0.001 0.000 0.302 377 F C 1.650 177.388 175.800 -0.105 0.000 1.111 377 F CA 0.254 58.084 58.000 -0.283 0.000 1.359 377 F CB 0.247 38.817 39.000 -0.717 0.000 1.097 377 F HN 0.113 nan 8.300 nan 0.000 0.577 378 G N 1.563 110.391 108.800 0.047 0.000 2.221 378 G HA2 -0.242 3.719 3.960 0.001 0.000 0.265 378 G HA3 -0.242 3.719 3.960 0.001 0.000 0.265 378 G C 0.119 175.074 174.900 0.092 0.000 1.041 378 G CA 0.282 45.418 45.100 0.061 0.000 0.807 378 G HN 0.419 nan 8.290 nan 0.000 0.502 379 V N -3.746 116.218 119.914 0.083 0.000 3.211 379 V HA 0.754 4.875 4.120 0.001 0.000 0.319 379 V C 1.081 177.198 176.094 0.038 0.000 1.096 379 V CA -1.163 61.185 62.300 0.080 0.000 1.029 379 V CB 1.359 33.235 31.823 0.089 0.000 1.137 379 V HN 0.373 nan 8.190 nan 0.000 0.453 380 K N 1.816 122.235 120.400 0.032 0.000 2.472 380 K HA 0.120 4.441 4.320 0.001 0.000 0.280 380 K C -0.023 176.580 176.600 0.004 0.000 1.028 380 K CA -0.219 56.076 56.287 0.013 0.000 1.045 380 K CB 0.211 32.718 32.500 0.011 0.000 0.902 380 K HN 0.638 nan 8.250 nan 0.000 0.478 381 M N 5.899 125.494 119.600 -0.008 0.000 2.238 381 M HA 0.145 4.626 4.480 0.001 0.000 0.347 381 M C -1.745 174.543 176.300 -0.020 0.000 1.173 381 M CA -2.044 53.246 55.300 -0.016 0.000 1.147 381 M CB 0.016 32.601 32.600 -0.026 0.000 1.547 381 M HN 0.544 nan 8.290 nan 0.000 0.455 382 P HA 0.083 nan 4.420 nan 0.000 0.272 382 P C 0.243 177.484 177.300 -0.099 0.000 1.240 382 P CA -0.057 63.038 63.100 -0.008 0.000 0.791 382 P CB 0.672 32.414 31.700 0.070 0.000 0.978 383 E N 0.316 120.365 120.200 -0.251 0.000 2.204 383 E HA -0.116 4.235 4.350 0.001 0.000 0.194 383 E C -0.225 175.966 176.600 -0.682 0.000 0.989 383 E CA 1.367 57.422 56.400 -0.575 0.000 0.824 383 E CB -0.321 28.814 29.700 -0.942 0.000 0.756 383 E HN 0.465 nan 8.360 nan 0.000 0.477 384 Y N -1.351 118.999 120.300 0.082 0.000 2.562 384 Y HA 0.643 5.194 4.550 0.002 0.000 0.343 384 Y C 0.498 176.454 175.900 0.093 0.000 1.025 384 Y CA -0.907 57.247 58.100 0.089 0.000 1.082 384 Y CB 2.146 40.687 38.460 0.136 0.000 1.264 384 Y HN 0.016 nan 8.280 nan 0.000 0.478 385 G N 0.429 109.374 108.800 0.242 0.000 2.784 385 G HA2 0.119 4.080 3.960 0.001 0.000 0.686 385 G HA3 0.119 4.080 3.960 0.001 0.000 0.686 385 G C -1.155 173.810 174.900 0.108 0.000 1.156 385 G CA -1.000 44.207 45.100 0.179 0.000 0.757 385 G HN 0.649 nan 8.290 nan 0.000 0.642 386 T N 1.320 115.939 114.554 0.109 0.000 2.809 386 T HA 0.621 4.972 4.350 0.001 0.000 0.284 386 T C 0.597 175.328 174.700 0.052 0.000 0.992 386 T CA 0.247 62.390 62.100 0.072 0.000 0.957 386 T CB 1.584 70.504 68.868 0.086 0.000 0.942 386 T HN 1.318 nan 8.240 nan 0.000 0.439 387 S N 2.091 117.771 115.700 -0.033 0.000 2.549 387 S HA 0.172 4.643 4.470 0.001 0.000 0.286 387 S C 0.653 175.198 174.600 -0.092 0.000 1.314 387 S CA -0.513 57.587 58.200 -0.166 0.000 1.062 387 S CB -0.174 62.920 63.200 -0.177 0.000 0.865 387 S HN 0.625 nan 8.310 nan 0.000 0.498 388 F N 3.684 123.615 119.950 -0.031 0.000 2.639 388 F HA 0.374 4.902 4.527 0.001 0.000 0.302 388 F C 1.058 176.803 175.800 -0.093 0.000 1.097 388 F CA -0.712 57.252 58.000 -0.060 0.000 1.294 388 F CB -0.302 38.662 39.000 -0.061 0.000 1.027 388 F HN 0.494 nan 8.300 nan 0.000 0.550 389 L N 1.919 123.006 121.223 -0.226 0.000 2.013 389 L HA -0.217 4.124 4.340 0.001 0.000 0.212 389 L C 1.889 178.713 176.870 -0.077 0.000 1.073 389 L CA 1.993 56.742 54.840 -0.152 0.000 0.753 389 L CB -0.872 41.077 42.059 -0.184 0.000 0.890 389 L HN 0.165 nan 8.230 nan 0.000 0.432 390 N N -0.256 118.400 118.700 -0.072 0.000 2.381 390 N HA -0.163 4.578 4.740 0.001 0.000 0.182 390 N C 1.683 177.154 175.510 -0.065 0.000 1.025 390 N CA 1.085 54.097 53.050 -0.064 0.000 0.888 390 N CB -0.150 38.308 38.487 -0.050 0.000 0.965 390 N HN 0.503 nan 8.380 nan 0.000 0.438 391 E N 0.047 120.212 120.200 -0.058 0.000 2.347 391 E HA 0.058 4.409 4.350 0.001 0.000 0.196 391 E C 0.509 176.892 176.600 -0.361 0.000 1.008 391 E CA 0.130 56.463 56.400 -0.111 0.000 0.852 391 E CB 0.160 29.830 29.700 -0.050 0.000 0.783 391 E HN 0.304 nan 8.360 nan 0.000 0.505 392 L N 0.000 121.004 121.223 -0.366 0.000 2.949 392 L HA 0.000 4.341 4.340 0.001 0.000 0.249 392 L CA 0.000 54.468 54.840 -0.620 0.000 0.813 392 L CB 0.000 41.950 42.059 -0.182 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502