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 3iw1_1_A DATA FIRST_RESID 20 DATA SEQUENCE PNLPPGFDFT DPAIYAERLP VAEFAELRSA APIWWNGQDP GKGGGFHDGG DATA SEQUENCE FWAITKLNDV KEISRHSDVF SSYENGVIPR FKNDIAREDI EVQRFVMLNM DATA SEQUENCE DAPHHTRLRK IISRGFTPRA VGRLHDELQE RAQKIAAEAA AAGSGDFVEQ DATA SEQUENCE VSCELPLQAI AGLLGVPQED RGKLFHWSNE MTGNEDPEYA HIDPKASSAE DATA SEQUENCE LIGYAMKMAE EKXXXXXXXI VTQLIQADXX GEKLSDDEFG FFVVMLAVAG DATA SEQUENCE NETTRNSITQ GMMAFAEHPD QWELYKKVRP ETAADEIVRW ATPVTAFQRT DATA SEQUENCE ALRDYELSGV QIKKGQRVVM FYRSANFDEE VFQDPFTFNI LRNPNPHVGF DATA SEQUENCE GGTGAHYCIG ANLARMTINL IFNAVADHMP DLKPISAPER LRSGWLNGIK DATA SEQUENCE HWQVDYT 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.199 177.300 -0.168 0.000 1.155 20 P CA 0.000 62.995 63.100 -0.175 0.000 0.800 20 P CB 0.000 31.449 31.700 -0.419 0.000 0.726 21 N N 1.675 120.273 118.700 -0.169 0.000 2.549 21 N HA 0.520 5.254 4.740 -0.011 0.000 0.267 21 N C -0.101 175.258 175.510 -0.252 0.000 1.182 21 N CA -0.082 52.870 53.050 -0.164 0.000 1.019 21 N CB -0.194 38.214 38.487 -0.132 0.000 1.380 21 N HN 0.365 nan 8.380 nan 0.000 0.505 22 L N 0.384 121.449 121.223 -0.263 0.000 2.350 22 L HA 0.639 4.972 4.340 -0.011 0.000 0.260 22 L C -2.199 174.548 176.870 -0.206 0.000 1.015 22 L CA -2.047 52.564 54.840 -0.381 0.000 0.821 22 L CB 2.443 44.178 42.059 -0.541 0.000 1.370 22 L HN 0.289 nan 8.230 nan 0.000 0.416 23 P HA 0.182 nan 4.420 nan 0.000 0.271 23 P C -2.544 174.791 177.300 0.058 0.000 1.218 23 P CA -0.935 62.143 63.100 -0.035 0.000 0.780 23 P CB -0.275 31.434 31.700 0.015 0.000 0.901 24 P HA 0.045 nan 4.420 nan 0.000 0.268 24 P C 0.808 178.164 177.300 0.093 0.000 1.204 24 P CA 0.676 63.827 63.100 0.085 0.000 0.768 24 P CB 0.305 32.036 31.700 0.053 0.000 0.842 25 G N 1.938 110.805 108.800 0.112 0.000 2.179 25 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.260 25 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.260 25 G C -0.046 174.895 174.900 0.069 0.000 0.977 25 G CA -0.253 44.888 45.100 0.068 0.000 0.641 25 G HN 0.550 nan 8.290 nan 0.000 0.533 26 F N 1.907 121.851 119.950 -0.010 0.000 2.572 26 F HA 0.488 5.007 4.527 -0.014 0.000 0.370 26 F C 0.268 176.025 175.800 -0.071 0.000 1.103 26 F CA 0.290 58.222 58.000 -0.113 0.000 1.286 26 F CB 0.861 39.725 39.000 -0.227 0.000 1.105 26 F HN 0.074 nan 8.300 nan 0.000 0.583 27 D N 5.478 125.415 120.400 -0.772 0.000 2.620 27 D HA 0.137 4.770 4.640 -0.011 0.000 0.252 27 D C 0.179 176.208 176.300 -0.450 0.000 1.207 27 D CA -0.448 53.361 54.000 -0.319 0.000 0.884 27 D CB 0.569 41.283 40.800 -0.143 0.000 1.262 27 D HN 0.403 nan 8.370 nan 0.000 0.552 28 F N 1.252 121.246 119.950 0.074 0.000 2.494 28 F HA -0.074 4.448 4.527 -0.008 0.000 0.298 28 F C 2.429 178.474 175.800 0.408 0.000 1.106 28 F CA 1.341 59.402 58.000 0.101 0.000 1.452 28 F CB 0.035 38.979 39.000 -0.094 0.000 1.085 28 F HN 0.413 nan 8.300 nan 0.000 0.569 29 T N -4.053 110.846 114.554 0.575 0.000 3.122 29 T HA 0.027 4.371 4.350 -0.011 0.000 0.250 29 T C 0.399 175.273 174.700 0.291 0.000 1.067 29 T CA -0.328 62.032 62.100 0.433 0.000 0.966 29 T CB -0.429 68.604 68.868 0.274 0.000 1.002 29 T HN -0.033 nan 8.240 nan 0.000 0.542 30 D N 3.249 123.743 120.400 0.156 0.000 2.389 30 D HA 0.138 4.772 4.640 -0.011 0.000 0.263 30 D C -1.525 174.857 176.300 0.137 0.000 1.255 30 D CA -2.251 51.769 54.000 0.033 0.000 0.914 30 D CB 1.496 42.174 40.800 -0.203 0.000 1.116 30 D HN 0.083 nan 8.370 nan 0.000 0.502 31 P HA -0.107 nan 4.420 nan 0.000 0.221 31 P C 0.945 178.295 177.300 0.083 0.000 1.145 31 P CA 1.102 64.296 63.100 0.158 0.000 0.795 31 P CB 0.136 31.892 31.700 0.095 0.000 0.775 32 A N -0.767 122.056 122.820 0.005 0.000 1.972 32 A HA -0.174 4.139 4.320 -0.011 0.000 0.219 32 A C 2.122 179.646 177.584 -0.100 0.000 1.169 32 A CA 1.328 53.337 52.037 -0.046 0.000 0.635 32 A CB -1.463 17.497 19.000 -0.067 0.000 0.810 32 A HN 0.159 nan 8.150 nan 0.000 0.446 33 I N -2.266 118.195 120.570 -0.182 0.000 2.193 33 I HA -0.210 3.953 4.170 -0.011 0.000 0.240 33 I C 2.199 178.122 176.117 -0.323 0.000 1.084 33 I CA 1.215 62.313 61.300 -0.336 0.000 1.365 33 I CB -0.449 37.189 38.000 -0.604 0.000 1.064 33 I HN 0.370 nan 8.210 nan 0.000 0.410 34 Y N 0.823 121.080 120.300 -0.073 0.000 2.421 34 Y HA -0.103 4.441 4.550 -0.009 0.000 0.292 34 Y C 2.568 178.431 175.900 -0.062 0.000 1.136 34 Y CA 0.841 58.905 58.100 -0.060 0.000 1.255 34 Y CB -0.759 37.671 38.460 -0.049 0.000 0.991 34 Y HN 0.117 nan 8.280 nan 0.000 0.552 35 A N -0.148 122.707 122.820 0.057 0.000 2.024 35 A HA -0.231 4.082 4.320 -0.011 0.000 0.220 35 A C 2.142 179.717 177.584 -0.015 0.000 1.164 35 A CA 2.087 54.135 52.037 0.018 0.000 0.643 35 A CB -0.373 18.631 19.000 0.007 0.000 0.806 35 A HN 0.553 nan 8.150 nan 0.000 0.451 36 E N -1.053 119.117 120.200 -0.049 0.000 2.256 36 E HA 0.069 4.412 4.350 -0.011 0.000 0.198 36 E C 0.528 177.079 176.600 -0.082 0.000 0.908 36 E CA 0.211 56.571 56.400 -0.066 0.000 0.915 36 E CB 0.296 29.946 29.700 -0.084 0.000 0.890 36 E HN 0.714 nan 8.360 nan 0.000 0.484 37 R N -0.626 119.805 120.500 -0.115 0.000 2.728 37 R HA 0.334 4.667 4.340 -0.011 0.000 0.274 37 R C -1.540 174.659 176.300 -0.168 0.000 1.030 37 R CA -0.810 55.212 56.100 -0.130 0.000 0.876 37 R CB 0.331 30.544 30.300 -0.145 0.000 1.259 37 R HN -0.087 nan 8.270 nan 0.000 0.468 38 L N 1.890 123.039 121.223 -0.123 0.000 2.305 38 L HA 0.407 4.740 4.340 -0.011 0.000 0.281 38 L C -1.765 175.006 176.870 -0.165 0.000 1.085 38 L CA -1.930 52.854 54.840 -0.093 0.000 0.813 38 L CB 1.277 43.327 42.059 -0.015 0.000 1.157 38 L HN 0.501 nan 8.230 nan 0.000 0.436 39 P HA 0.064 nan 4.420 nan 0.000 0.225 39 P C 0.823 178.006 177.300 -0.195 0.000 1.813 39 P CA -0.131 62.800 63.100 -0.283 0.000 1.013 39 P CB 0.552 32.007 31.700 -0.408 0.000 1.961 40 V N 1.956 121.822 119.914 -0.080 0.000 2.358 40 V HA -0.225 3.888 4.120 -0.011 0.000 0.246 40 V C 2.669 178.751 176.094 -0.021 0.000 1.047 40 V CA 2.455 64.765 62.300 0.017 0.000 1.035 40 V CB -1.219 30.545 31.823 -0.099 0.000 0.658 40 V HN 0.317 nan 8.190 nan 0.000 0.452 41 A N 0.015 122.755 122.820 -0.134 0.000 1.902 41 A HA -0.233 4.080 4.320 -0.011 0.000 0.217 41 A C 2.110 179.605 177.584 -0.148 0.000 1.181 41 A CA 2.003 53.947 52.037 -0.155 0.000 0.623 41 A CB -0.441 18.444 19.000 -0.191 0.000 0.818 41 A HN 0.576 nan 8.150 nan 0.000 0.443 42 E N -0.707 119.362 120.200 -0.218 0.000 2.072 42 E HA -0.087 4.257 4.350 -0.011 0.000 0.191 42 E C 1.573 178.170 176.600 -0.006 0.000 0.985 42 E CA 1.178 57.417 56.400 -0.268 0.000 0.801 42 E CB -0.409 28.910 29.700 -0.636 0.000 0.750 42 E HN 0.608 nan 8.360 nan 0.000 0.452 43 F N 0.968 120.985 119.950 0.113 0.000 2.095 43 F HA -0.159 4.363 4.527 -0.009 0.000 0.298 43 F C 2.337 178.108 175.800 -0.048 0.000 1.104 43 F CA 1.094 59.061 58.000 -0.054 0.000 1.232 43 F CB -1.113 37.861 39.000 -0.043 0.000 0.987 43 F HN 0.036 nan 8.300 nan 0.000 0.475 44 A N -0.297 122.634 122.820 0.185 0.000 1.908 44 A HA -0.269 4.044 4.320 -0.011 0.000 0.218 44 A C 2.135 179.742 177.584 0.037 0.000 1.181 44 A CA 2.008 54.117 52.037 0.121 0.000 0.627 44 A CB -0.858 18.192 19.000 0.083 0.000 0.818 44 A HN 0.336 nan 8.150 nan 0.000 0.445 45 E N 0.281 120.463 120.200 -0.030 0.000 2.085 45 E HA -0.155 4.189 4.350 -0.011 0.000 0.194 45 E C 1.855 178.401 176.600 -0.090 0.000 0.994 45 E CA 1.395 57.744 56.400 -0.086 0.000 0.801 45 E CB -0.433 29.168 29.700 -0.166 0.000 0.743 45 E HN 0.592 nan 8.360 nan 0.000 0.453 46 L N 0.021 121.185 121.223 -0.098 0.000 2.017 46 L HA -0.165 4.168 4.340 -0.011 0.000 0.208 46 L C 2.736 179.604 176.870 -0.004 0.000 1.073 46 L CA 1.683 56.463 54.840 -0.100 0.000 0.745 46 L CB -0.459 41.512 42.059 -0.148 0.000 0.894 46 L HN 0.160 nan 8.230 nan 0.000 0.432 47 R N -0.724 119.796 120.500 0.034 0.000 2.117 47 R HA -0.188 4.145 4.340 -0.011 0.000 0.243 47 R C 2.549 178.879 176.300 0.050 0.000 1.143 47 R CA 1.708 57.844 56.100 0.060 0.000 0.968 47 R CB -0.410 29.943 30.300 0.089 0.000 0.863 47 R HN 0.320 nan 8.270 nan 0.000 0.444 48 S N -0.152 115.568 115.700 0.033 0.000 2.348 48 S HA 0.005 4.468 4.470 -0.011 0.000 0.219 48 S C 1.874 176.485 174.600 0.019 0.000 1.033 48 S CA 0.952 59.167 58.200 0.026 0.000 0.974 48 S CB 0.116 63.324 63.200 0.013 0.000 0.868 48 S HN 0.398 nan 8.310 nan 0.000 0.459 49 A N -0.191 122.628 122.820 -0.001 0.000 2.115 49 A HA 0.779 5.092 4.320 -0.011 0.000 0.211 49 A C 0.976 178.580 177.584 0.033 0.000 1.169 49 A CA 0.633 52.670 52.037 0.001 0.000 0.787 49 A CB 0.093 19.072 19.000 -0.035 0.000 0.858 49 A HN 1.066 nan 8.150 nan 0.000 0.474 50 A N -0.331 122.513 122.820 0.039 0.000 3.200 50 A HA 0.535 4.848 4.320 -0.011 0.000 0.274 50 A C -2.183 175.495 177.584 0.157 0.000 1.220 50 A CA -0.370 51.744 52.037 0.129 0.000 0.904 50 A CB 0.257 19.362 19.000 0.176 0.000 1.415 50 A HN 0.052 nan 8.150 nan 0.000 0.630 51 P HA -0.017 nan 4.420 nan 0.000 0.222 51 P C 0.280 177.688 177.300 0.181 0.000 1.147 51 P CA 1.070 64.245 63.100 0.125 0.000 0.790 51 P CB 0.228 31.983 31.700 0.091 0.000 0.780 52 I N -0.939 119.773 120.570 0.236 0.000 2.410 52 I HA 0.384 4.548 4.170 -0.011 0.000 0.286 52 I C -1.064 175.383 176.117 0.549 0.000 1.009 52 I CA -0.816 60.679 61.300 0.325 0.000 1.111 52 I CB 1.567 39.659 38.000 0.155 0.000 1.262 52 I HN -0.113 nan 8.210 nan 0.000 0.443 53 W N 8.472 130.033 121.300 0.434 0.000 2.957 53 W HA 0.349 5.001 4.660 -0.012 0.000 0.336 53 W C -1.301 175.456 176.519 0.396 0.000 1.087 53 W CA -1.022 56.569 57.345 0.409 0.000 1.235 53 W CB 1.393 30.991 29.460 0.231 0.000 1.399 53 W HN 0.463 nan 8.180 nan 0.000 0.480 54 W N 7.731 128.724 121.300 -0.511 0.000 2.446 54 W HA 0.153 4.806 4.660 -0.011 0.000 0.316 54 W C -0.656 174.996 176.519 -1.444 0.000 1.376 54 W CA 0.055 56.781 57.345 -1.032 0.000 1.300 54 W CB 0.671 29.447 29.460 -1.141 0.000 1.351 54 W HN 0.571 nan 8.180 nan 0.000 0.530 55 N N 4.688 122.378 118.700 -1.683 0.000 2.767 55 N HA 0.262 4.995 4.740 -0.011 0.000 0.238 55 N C 0.433 175.019 175.510 -1.540 0.000 1.083 55 N CA -0.198 51.943 53.050 -1.516 0.000 0.964 55 N CB 0.226 37.983 38.487 -1.215 0.000 1.252 55 N HN 0.472 nan 8.380 nan 0.000 0.512 56 G N 1.860 110.021 108.800 -1.066 0.000 2.414 56 G HA2 0.063 4.016 3.960 -0.011 0.000 0.236 56 G HA3 0.063 4.016 3.960 -0.011 0.000 0.236 56 G C -0.554 174.115 174.900 -0.385 0.000 1.293 56 G CA -0.063 44.698 45.100 -0.565 0.000 0.869 56 G HN 0.599 nan 8.290 nan 0.000 0.556 57 Q N 1.194 120.847 119.800 -0.245 0.000 2.321 57 Q HA 0.216 4.549 4.340 -0.011 0.000 0.270 57 Q C -1.098 174.886 176.000 -0.027 0.000 1.032 57 Q CA -0.907 54.829 55.803 -0.112 0.000 0.784 57 Q CB 2.367 31.059 28.738 -0.076 0.000 1.264 57 Q HN 0.530 nan 8.270 nan 0.000 0.448 58 D N 2.711 123.107 120.400 -0.008 0.000 2.360 58 D HA 0.175 4.808 4.640 -0.011 0.000 0.242 58 D C -2.243 174.085 176.300 0.045 0.000 1.184 58 D CA -1.518 52.494 54.000 0.020 0.000 0.930 58 D CB 0.276 41.086 40.800 0.016 0.000 1.161 58 D HN 0.167 nan 8.370 nan 0.000 0.447 59 P HA 0.119 nan 4.420 nan 0.000 0.264 59 P C 0.783 178.138 177.300 0.091 0.000 1.193 59 P CA 0.617 63.773 63.100 0.094 0.000 0.763 59 P CB 0.486 32.230 31.700 0.073 0.000 0.810 60 G N 2.787 111.671 108.800 0.141 0.000 2.184 60 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.264 60 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.264 60 G C 0.623 175.570 174.900 0.078 0.000 0.975 60 G CA 0.215 45.387 45.100 0.120 0.000 0.642 60 G HN 0.581 nan 8.290 nan 0.000 0.536 61 K N -0.193 120.241 120.400 0.058 0.000 2.469 61 K HA 0.359 4.672 4.320 -0.011 0.000 0.204 61 K C 1.709 178.334 176.600 0.042 0.000 1.047 61 K CA 0.342 56.653 56.287 0.039 0.000 1.072 61 K CB 1.038 33.551 32.500 0.022 0.000 0.863 61 K HN 0.256 nan 8.250 nan 0.000 0.530 62 G N 0.452 109.271 108.800 0.032 0.000 3.371 62 G HA2 0.196 4.150 3.960 -0.011 0.000 0.248 62 G HA3 0.196 4.150 3.960 -0.011 0.000 0.248 62 G C 0.834 175.800 174.900 0.110 0.000 1.161 62 G CA 0.116 45.253 45.100 0.062 0.000 0.796 62 G HN 0.296 nan 8.290 nan 0.000 0.539 63 G N -0.595 108.252 108.800 0.078 0.000 2.249 63 G HA2 0.185 4.138 3.960 -0.011 0.000 0.273 63 G HA3 0.185 4.138 3.960 -0.011 0.000 0.273 63 G C 1.179 176.119 174.900 0.067 0.000 1.036 63 G CA 1.013 46.184 45.100 0.119 0.000 0.824 63 G HN 1.846 nan 8.290 nan 0.000 0.504 64 G N -2.717 105.995 108.800 -0.148 0.000 2.179 64 G HA2 -0.074 3.879 3.960 -0.011 0.000 0.220 64 G HA3 -0.074 3.879 3.960 -0.011 0.000 0.220 64 G C 0.158 174.559 174.900 -0.831 0.000 0.990 64 G CA 0.250 45.117 45.100 -0.390 0.000 0.646 64 G HN 1.168 nan 8.290 nan 0.000 0.517 65 F N 0.959 120.685 119.950 -0.373 0.000 2.480 65 F HA 0.705 5.225 4.527 -0.012 0.000 0.329 65 F C 0.912 176.401 175.800 -0.518 0.000 1.091 65 F CA -0.820 57.001 58.000 -0.299 0.000 0.972 65 F CB 1.497 40.455 39.000 -0.070 0.000 1.150 65 F HN 0.049 nan 8.300 nan 0.000 0.467 66 H N 1.184 120.376 119.070 0.203 0.000 2.549 66 H HA 0.134 4.683 4.556 -0.012 0.000 0.253 66 H C -0.084 175.322 175.328 0.130 0.000 1.170 66 H CA -0.015 56.107 56.048 0.124 0.000 0.943 66 H CB 0.175 29.976 29.762 0.065 0.000 1.849 66 H HN 0.606 nan 8.280 nan 0.000 0.603 67 D N -0.714 119.813 120.400 0.212 0.000 2.369 67 D HA 0.116 4.749 4.640 -0.011 0.000 0.211 67 D C 1.723 178.141 176.300 0.198 0.000 1.077 67 D CA 0.456 54.573 54.000 0.196 0.000 0.842 67 D CB 0.525 41.448 40.800 0.205 0.000 0.947 67 D HN 0.368 nan 8.370 nan 0.000 0.509 68 G N -1.061 107.835 108.800 0.161 0.000 2.176 68 G HA2 0.107 4.060 3.960 -0.011 0.000 0.232 68 G HA3 0.107 4.060 3.960 -0.011 0.000 0.232 68 G C 0.720 175.671 174.900 0.085 0.000 0.986 68 G CA 0.022 45.216 45.100 0.157 0.000 0.643 68 G HN 1.294 nan 8.290 nan 0.000 0.522 69 G N -1.233 107.524 108.800 -0.073 0.000 2.325 69 G HA2 0.644 4.597 3.960 -0.011 0.000 0.285 69 G HA3 0.644 4.597 3.960 -0.011 0.000 0.285 69 G C -0.661 173.708 174.900 -0.884 0.000 1.303 69 G CA 0.040 44.733 45.100 -0.677 0.000 0.970 69 G HN 1.879 nan 8.290 nan 0.000 0.490 70 F N -3.300 115.760 119.950 -1.484 0.000 2.693 70 F HA 0.750 5.270 4.527 -0.012 0.000 0.309 70 F C -1.396 173.849 175.800 -0.924 0.000 1.129 70 F CA -2.417 55.029 58.000 -0.924 0.000 0.948 70 F CB 0.690 39.455 39.000 -0.393 0.000 1.315 70 F HN 0.586 nan 8.300 nan 0.000 0.447 71 W N 2.282 123.656 121.300 0.124 0.000 2.419 71 W HA 0.643 5.297 4.660 -0.011 0.000 0.312 71 W C 0.100 176.868 176.519 0.414 0.000 1.323 71 W CA -0.430 57.067 57.345 0.253 0.000 1.293 71 W CB 1.187 30.828 29.460 0.301 0.000 1.324 71 W HN 0.827 nan 8.180 nan 0.000 0.512 72 A N 5.863 129.087 122.820 0.673 0.000 2.404 72 A HA 0.422 4.735 4.320 -0.011 0.000 0.273 72 A C -0.431 177.467 177.584 0.524 0.000 1.144 72 A CA -0.359 52.145 52.037 0.778 0.000 0.806 72 A CB -0.087 19.343 19.000 0.715 0.000 1.080 72 A HN 0.492 nan 8.150 nan 0.000 0.509 73 I N 4.008 124.819 120.570 0.402 0.000 2.330 73 I HA 0.262 4.425 4.170 -0.011 0.000 0.289 73 I C 1.199 177.429 176.117 0.189 0.000 1.001 73 I CA 0.029 61.452 61.300 0.204 0.000 1.193 73 I CB 0.834 38.851 38.000 0.029 0.000 1.345 73 I HN 0.788 nan 8.210 nan 0.000 0.461 74 T N 1.725 116.358 114.554 0.131 0.000 2.975 74 T HA 0.253 4.596 4.350 -0.011 0.000 0.257 74 T C 0.704 175.433 174.700 0.048 0.000 1.003 74 T CA -0.112 62.027 62.100 0.066 0.000 0.932 74 T CB 0.537 69.438 68.868 0.054 0.000 1.087 74 T HN 0.262 nan 8.240 nan 0.000 0.512 75 K N 1.188 121.623 120.400 0.060 0.000 2.138 75 K HA 0.457 4.770 4.320 -0.011 0.000 0.263 75 K C 0.668 177.305 176.600 0.061 0.000 0.965 75 K CA -0.671 55.653 56.287 0.062 0.000 0.868 75 K CB 2.449 34.982 32.500 0.056 0.000 1.083 75 K HN 0.018 nan 8.250 nan 0.000 0.443 76 L N 2.777 124.048 121.223 0.079 0.000 2.017 76 L HA -0.224 4.109 4.340 -0.011 0.000 0.208 76 L C 1.436 178.339 176.870 0.056 0.000 1.073 76 L CA 1.926 56.821 54.840 0.090 0.000 0.745 76 L CB -0.203 41.915 42.059 0.099 0.000 0.894 76 L HN 0.563 nan 8.230 nan 0.000 0.432 77 N N -0.167 118.554 118.700 0.034 0.000 2.244 77 N HA -0.161 4.573 4.740 -0.011 0.000 0.183 77 N C 1.447 176.975 175.510 0.030 0.000 1.016 77 N CA 1.376 54.443 53.050 0.027 0.000 0.866 77 N CB -0.408 38.089 38.487 0.017 0.000 0.980 77 N HN 0.433 nan 8.380 nan 0.000 0.430 78 D N 0.408 120.822 120.400 0.022 0.000 2.117 78 D HA -0.069 4.564 4.640 -0.011 0.000 0.197 78 D C 2.071 178.347 176.300 -0.040 0.000 0.987 78 D CA 0.532 54.528 54.000 -0.005 0.000 0.829 78 D CB -0.273 40.524 40.800 -0.005 0.000 0.961 78 D HN -0.005 nan 8.370 nan 0.000 0.460 79 V N 1.184 121.091 119.914 -0.013 0.000 2.332 79 V HA -0.253 3.860 4.120 -0.011 0.000 0.248 79 V C 2.370 178.484 176.094 0.032 0.000 1.055 79 V CA 1.624 63.918 62.300 -0.010 0.000 1.038 79 V CB -0.334 31.522 31.823 0.056 0.000 0.651 79 V HN 0.175 nan 8.190 nan 0.000 0.450 80 K N -0.344 120.092 120.400 0.060 0.000 2.057 80 K HA -0.233 4.080 4.320 -0.011 0.000 0.207 80 K C 2.246 178.892 176.600 0.076 0.000 1.049 80 K CA 1.728 58.060 56.287 0.074 0.000 0.931 80 K CB -0.178 32.359 32.500 0.062 0.000 0.714 80 K HN 0.552 nan 8.250 nan 0.000 0.440 81 E N 1.078 121.319 120.200 0.068 0.000 2.058 81 E HA -0.202 4.141 4.350 -0.011 0.000 0.194 81 E C 1.937 178.603 176.600 0.109 0.000 0.997 81 E CA 1.146 57.629 56.400 0.137 0.000 0.801 81 E CB -0.015 29.748 29.700 0.104 0.000 0.746 81 E HN 0.232 nan 8.360 nan 0.000 0.450 82 I N 0.479 120.974 120.570 -0.125 0.000 2.179 82 I HA -0.266 3.897 4.170 -0.011 0.000 0.242 82 I C 2.492 178.587 176.117 -0.037 0.000 1.088 82 I CA 1.042 62.128 61.300 -0.357 0.000 1.357 82 I CB -0.189 37.431 38.000 -0.632 0.000 1.051 82 I HN 0.081 nan 8.210 nan 0.000 0.409 83 S N 0.232 115.946 115.700 0.023 0.000 2.382 83 S HA -0.141 4.322 4.470 -0.011 0.000 0.228 83 S C 2.061 176.727 174.600 0.110 0.000 1.027 83 S CA 1.159 59.416 58.200 0.096 0.000 0.991 83 S CB -0.257 63.024 63.200 0.135 0.000 0.823 83 S HN 0.361 nan 8.310 nan 0.000 0.469 84 R N 0.313 120.873 120.500 0.100 0.000 2.115 84 R HA 0.038 4.371 4.340 -0.011 0.000 0.226 84 R C 0.557 176.836 176.300 -0.035 0.000 1.100 84 R CA 0.802 56.917 56.100 0.025 0.000 0.980 84 R CB -0.128 30.167 30.300 -0.008 0.000 0.875 84 R HN 0.482 nan 8.270 nan 0.000 0.445 85 H N 0.467 119.596 119.070 0.098 0.000 2.638 85 H HA 0.082 4.631 4.556 -0.011 0.000 0.232 85 H C 1.023 176.425 175.328 0.123 0.000 1.756 85 H CA 0.015 56.130 56.048 0.112 0.000 1.234 85 H CB 0.461 30.297 29.762 0.122 0.000 1.616 85 H HN 0.250 nan 8.280 nan 0.000 0.510 86 S N 0.023 115.807 115.700 0.140 0.000 2.481 86 S HA -0.163 4.300 4.470 -0.011 0.000 0.231 86 S C 1.651 176.291 174.600 0.066 0.000 0.996 86 S CA 0.786 59.059 58.200 0.122 0.000 0.942 86 S CB 0.068 63.328 63.200 0.101 0.000 0.768 86 S HN 0.552 nan 8.310 nan 0.000 0.520 87 D N 1.818 122.245 120.400 0.045 0.000 2.221 87 D HA -0.094 4.539 4.640 -0.011 0.000 0.204 87 D C 1.681 177.965 176.300 -0.028 0.000 0.982 87 D CA 0.913 54.923 54.000 0.017 0.000 0.857 87 D CB -0.431 40.387 40.800 0.029 0.000 0.934 87 D HN 0.472 nan 8.370 nan 0.000 0.475 88 V N -1.023 118.840 119.914 -0.085 0.000 2.788 88 V HA 0.121 4.234 4.120 -0.011 0.000 0.241 88 V C 0.330 176.121 176.094 -0.504 0.000 1.083 88 V CA 0.221 62.311 62.300 -0.350 0.000 1.103 88 V CB -0.169 31.282 31.823 -0.618 0.000 0.800 88 V HN -0.060 nan 8.190 nan 0.000 0.476 89 F N 1.349 121.261 119.950 -0.063 0.000 2.313 89 F HA 0.517 5.038 4.527 -0.011 0.000 0.369 89 F C 0.630 176.408 175.800 -0.037 0.000 1.109 89 F CA -0.257 57.703 58.000 -0.067 0.000 1.132 89 F CB 1.142 40.079 39.000 -0.106 0.000 1.291 89 F HN -0.104 nan 8.300 nan 0.000 0.496 90 S N 1.463 117.216 115.700 0.089 0.000 2.562 90 S HA 0.257 4.720 4.470 -0.011 0.000 0.275 90 S C 1.021 175.631 174.600 0.017 0.000 1.281 90 S CA -0.476 57.760 58.200 0.060 0.000 1.045 90 S CB 1.044 64.285 63.200 0.068 0.000 0.962 90 S HN 0.589 nan 8.310 nan 0.000 0.503 91 S N 3.187 118.869 115.700 -0.030 0.000 2.470 91 S HA 0.044 4.507 4.470 -0.011 0.000 0.222 91 S C 1.177 175.740 174.600 -0.062 0.000 1.024 91 S CA 0.107 58.214 58.200 -0.155 0.000 0.931 91 S CB -0.390 62.567 63.200 -0.406 0.000 0.791 91 S HN 0.848 nan 8.310 nan 0.000 0.513 92 Y N 2.730 122.974 120.300 -0.093 0.000 2.220 92 Y HA -0.035 4.509 4.550 -0.011 0.000 0.291 92 Y C 2.220 178.082 175.900 -0.062 0.000 1.129 92 Y CA 1.352 59.404 58.100 -0.081 0.000 1.161 92 Y CB -0.060 38.369 38.460 -0.053 0.000 0.997 92 Y HN 0.071 nan 8.280 nan 0.000 0.522 93 E N 0.233 120.484 120.200 0.084 0.000 2.118 93 E HA -0.198 4.145 4.350 -0.011 0.000 0.195 93 E C 0.783 177.345 176.600 -0.064 0.000 0.992 93 E CA 1.349 57.768 56.400 0.032 0.000 0.804 93 E CB -0.173 29.581 29.700 0.090 0.000 0.741 93 E HN 0.555 nan 8.360 nan 0.000 0.458 94 N N -0.922 117.752 118.700 -0.044 0.000 2.184 94 N HA 0.143 4.876 4.740 -0.011 0.000 0.234 94 N C 0.341 175.884 175.510 0.056 0.000 1.282 94 N CA 0.707 53.788 53.050 0.052 0.000 0.877 94 N CB 1.887 40.412 38.487 0.063 0.000 1.184 94 N HN 0.113 nan 8.380 nan 0.000 0.510 95 G N 0.758 109.508 108.800 -0.083 0.000 2.804 95 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.230 95 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.230 95 G C 0.746 175.537 174.900 -0.181 0.000 1.386 95 G CA 0.082 45.112 45.100 -0.116 0.000 0.875 95 G HN 0.398 nan 8.290 nan 0.000 0.557 96 V N -2.190 117.543 119.914 -0.301 0.000 3.621 96 V HA 0.508 4.621 4.120 -0.011 0.000 0.263 96 V C 1.492 177.353 176.094 -0.389 0.000 1.272 96 V CA 0.909 62.953 62.300 -0.427 0.000 1.080 96 V CB -0.092 31.303 31.823 -0.713 0.000 0.816 96 V HN 0.731 nan 8.190 nan 0.000 0.451 97 I N 3.914 124.228 120.570 -0.426 0.000 2.505 97 I HA 0.200 4.363 4.170 -0.011 0.000 0.287 97 I C -1.162 174.639 176.117 -0.526 0.000 1.104 97 I CA -1.068 59.831 61.300 -0.668 0.000 1.387 97 I CB 1.403 38.777 38.000 -1.043 0.000 1.404 97 I HN 0.183 nan 8.210 nan 0.000 0.528 98 P HA 0.051 nan 4.420 nan 0.000 0.255 98 P C 0.017 177.210 177.300 -0.178 0.000 1.248 98 P CA 0.222 63.084 63.100 -0.397 0.000 0.807 98 P CB 0.394 31.797 31.700 -0.495 0.000 1.150 99 R N -0.270 120.051 120.500 -0.299 0.000 2.542 99 R HA 0.532 4.865 4.340 -0.011 0.000 0.284 99 R C -1.552 174.558 176.300 -0.317 0.000 1.167 99 R CA -0.259 55.776 56.100 -0.108 0.000 1.000 99 R CB 0.311 30.644 30.300 0.055 0.000 1.229 99 R HN -0.246 nan 8.270 nan 0.000 0.416 100 F N 1.292 121.310 119.950 0.114 0.000 2.661 100 F HA 0.552 5.072 4.527 -0.011 0.000 0.347 100 F C 0.481 176.311 175.800 0.049 0.000 1.086 100 F CA -1.003 57.037 58.000 0.066 0.000 1.016 100 F CB 1.005 39.982 39.000 -0.039 0.000 1.368 100 F HN 0.159 nan 8.300 nan 0.000 0.505 101 K N 1.108 121.665 120.400 0.262 0.000 2.527 101 K HA -0.050 4.264 4.320 -0.011 0.000 0.278 101 K C 0.697 177.364 176.600 0.111 0.000 0.981 101 K CA 0.047 56.422 56.287 0.147 0.000 1.009 101 K CB 0.233 32.800 32.500 0.112 0.000 0.895 101 K HN 0.458 nan 8.250 nan 0.000 0.493 102 N N 2.252 121.002 118.700 0.084 0.000 2.289 102 N HA -0.151 4.583 4.740 -0.011 0.000 0.184 102 N C 0.646 176.200 175.510 0.074 0.000 1.016 102 N CA 1.283 54.374 53.050 0.069 0.000 0.872 102 N CB -0.024 38.501 38.487 0.064 0.000 0.973 102 N HN 0.608 nan 8.380 nan 0.000 0.433 103 D N -0.247 120.189 120.400 0.060 0.000 2.340 103 D HA 0.011 4.645 4.640 -0.011 0.000 0.217 103 D C 0.785 177.098 176.300 0.021 0.000 1.081 103 D CA -0.342 53.686 54.000 0.048 0.000 0.842 103 D CB -0.359 40.461 40.800 0.034 0.000 0.934 103 D HN 0.209 nan 8.370 nan 0.000 0.511 104 I N 1.086 121.657 120.570 0.003 0.000 2.710 104 I HA 0.150 4.314 4.170 -0.011 0.000 0.286 104 I C 0.262 176.331 176.117 -0.081 0.000 1.181 104 I CA -0.361 60.898 61.300 -0.068 0.000 1.430 104 I CB 0.656 38.564 38.000 -0.153 0.000 1.367 104 I HN 0.050 nan 8.210 nan 0.000 0.577 105 A N 6.591 129.352 122.820 -0.098 0.000 2.425 105 A HA 0.142 4.455 4.320 -0.011 0.000 0.249 105 A C 1.152 178.650 177.584 -0.144 0.000 1.084 105 A CA -0.423 51.557 52.037 -0.095 0.000 0.781 105 A CB 0.736 19.688 19.000 -0.080 0.000 1.019 105 A HN 0.920 nan 8.150 nan 0.000 0.490 106 R N 1.255 121.687 120.500 -0.113 0.000 2.117 106 R HA -0.184 4.149 4.340 -0.011 0.000 0.243 106 R C 1.426 177.634 176.300 -0.154 0.000 1.143 106 R CA 2.549 58.568 56.100 -0.135 0.000 0.968 106 R CB -0.610 29.647 30.300 -0.072 0.000 0.863 106 R HN 0.890 nan 8.270 nan 0.000 0.444 107 E N 0.246 120.376 120.200 -0.117 0.000 2.130 107 E HA -0.188 4.155 4.350 -0.011 0.000 0.196 107 E C 1.555 178.074 176.600 -0.134 0.000 0.998 107 E CA 1.746 58.085 56.400 -0.102 0.000 0.806 107 E CB -0.236 29.422 29.700 -0.069 0.000 0.738 107 E HN 0.431 nan 8.360 nan 0.000 0.459 108 D N -0.315 119.980 120.400 -0.175 0.000 2.269 108 D HA -0.029 4.604 4.640 -0.011 0.000 0.208 108 D C 1.772 177.870 176.300 -0.337 0.000 0.963 108 D CA 0.583 54.453 54.000 -0.217 0.000 0.864 108 D CB 0.016 40.682 40.800 -0.224 0.000 0.936 108 D HN 0.226 nan 8.370 nan 0.000 0.505 109 I N 0.691 121.013 120.570 -0.413 0.000 2.235 109 I HA -0.160 4.004 4.170 -0.011 0.000 0.241 109 I C 2.125 178.081 176.117 -0.269 0.000 1.085 109 I CA 0.901 61.926 61.300 -0.458 0.000 1.378 109 I CB -0.164 37.560 38.000 -0.459 0.000 1.076 109 I HN -0.084 nan 8.210 nan 0.000 0.415 110 E N 0.407 120.472 120.200 -0.225 0.000 2.153 110 E HA -0.206 4.137 4.350 -0.011 0.000 0.194 110 E C 2.258 178.730 176.600 -0.213 0.000 0.988 110 E CA 1.040 57.302 56.400 -0.229 0.000 0.811 110 E CB -0.117 29.470 29.700 -0.188 0.000 0.746 110 E HN 0.264 nan 8.360 nan 0.000 0.466 111 V N 1.593 121.437 119.914 -0.117 0.000 2.688 111 V HA -0.270 3.843 4.120 -0.011 0.000 0.256 111 V C 1.733 177.815 176.094 -0.021 0.000 1.084 111 V CA 1.740 64.048 62.300 0.013 0.000 1.103 111 V CB -0.305 31.536 31.823 0.030 0.000 0.688 111 V HN 0.298 nan 8.190 nan 0.000 0.480 112 Q N -0.714 119.012 119.800 -0.124 0.000 2.500 112 Q HA -0.119 4.214 4.340 -0.011 0.000 0.213 112 Q C 2.031 177.925 176.000 -0.177 0.000 0.974 112 Q CA 0.641 56.373 55.803 -0.118 0.000 0.918 112 Q CB -0.162 28.517 28.738 -0.100 0.000 0.980 112 Q HN 0.607 nan 8.270 nan 0.000 0.505 113 R N -0.351 119.963 120.500 -0.310 0.000 2.328 113 R HA -0.055 4.278 4.340 -0.011 0.000 0.207 113 R C 0.805 176.845 176.300 -0.433 0.000 1.056 113 R CA 0.660 56.523 56.100 -0.395 0.000 1.016 113 R CB 0.033 29.981 30.300 -0.587 0.000 0.872 113 R HN 0.189 nan 8.270 nan 0.000 0.471 114 F N 0.117 119.924 119.950 -0.239 0.000 2.811 114 F HA 0.029 4.549 4.527 -0.011 0.000 0.301 114 F C 0.925 176.561 175.800 -0.272 0.000 1.151 114 F CA -0.256 57.512 58.000 -0.387 0.000 1.412 114 F CB 0.128 38.570 39.000 -0.930 0.000 1.113 114 F HN -0.210 nan 8.300 nan 0.000 0.579 115 V N -1.510 118.400 119.914 -0.007 0.000 2.532 115 V HA 0.240 4.353 4.120 -0.011 0.000 0.295 115 V C 1.231 177.396 176.094 0.118 0.000 1.041 115 V CA -0.998 61.358 62.300 0.092 0.000 0.926 115 V CB 1.709 33.573 31.823 0.068 0.000 0.992 115 V HN 0.347 nan 8.190 nan 0.000 0.457 116 M N 3.380 123.097 119.600 0.195 0.000 2.144 116 M HA -0.154 4.319 4.480 -0.011 0.000 0.260 116 M C 1.663 178.155 176.300 0.320 0.000 1.067 116 M CA 2.480 57.938 55.300 0.263 0.000 1.095 116 M CB -0.288 32.459 32.600 0.244 0.000 1.365 116 M HN 0.812 nan 8.290 nan 0.000 0.406 117 L N 1.462 122.792 121.223 0.179 0.000 2.137 117 L HA -0.214 4.120 4.340 -0.011 0.000 0.213 117 L C 0.957 177.742 176.870 -0.141 0.000 1.085 117 L CA 1.875 56.734 54.840 0.031 0.000 0.760 117 L CB -0.641 41.358 42.059 -0.099 0.000 0.893 117 L HN 0.449 nan 8.230 nan 0.000 0.434 118 N N -0.732 117.930 118.700 -0.062 0.000 2.328 118 N HA 0.241 4.975 4.740 -0.011 0.000 0.247 118 N C -0.454 175.083 175.510 0.046 0.000 1.165 118 N CA 0.117 53.103 53.050 -0.107 0.000 0.873 118 N CB 0.324 38.725 38.487 -0.144 0.000 1.125 118 N HN 0.369 nan 8.380 nan 0.000 0.513 119 M N -0.201 119.501 119.600 0.170 0.000 2.664 119 M HA 0.331 4.804 4.480 -0.011 0.000 0.314 119 M C -0.771 175.690 176.300 0.270 0.000 1.200 119 M CA -0.670 54.792 55.300 0.270 0.000 0.916 119 M CB 1.770 34.546 32.600 0.293 0.000 1.717 119 M HN -0.190 nan 8.290 nan 0.000 0.470 120 D N 0.696 121.215 120.400 0.198 0.000 2.340 120 D HA 0.573 5.207 4.640 -0.011 0.000 0.243 120 D C -0.560 175.831 176.300 0.152 0.000 0.988 120 D CA -0.297 53.788 54.000 0.143 0.000 0.959 120 D CB 1.590 42.423 40.800 0.056 0.000 1.226 120 D HN 0.691 nan 8.370 nan 0.000 0.509 121 A N 1.524 124.402 122.820 0.098 0.000 2.531 121 A HA 0.244 4.557 4.320 -0.011 0.000 0.236 121 A C -1.224 176.338 177.584 -0.037 0.000 1.062 121 A CA -0.451 51.612 52.037 0.044 0.000 0.760 121 A CB -0.071 18.942 19.000 0.023 0.000 0.995 121 A HN 0.464 nan 8.150 nan 0.000 0.501 122 P HA -0.009 nan 4.420 nan 0.000 0.240 122 P C 0.546 177.724 177.300 -0.204 0.000 1.190 122 P CA 0.972 63.957 63.100 -0.192 0.000 0.781 122 P CB -0.019 31.523 31.700 -0.265 0.000 0.931 123 H N -0.919 118.156 119.070 0.008 0.000 2.321 123 H HA -0.149 4.400 4.556 -0.011 0.000 0.300 123 H C 2.438 177.794 175.328 0.048 0.000 1.087 123 H CA 1.808 57.870 56.048 0.023 0.000 1.319 123 H CB -0.896 28.872 29.762 0.010 0.000 1.379 123 H HN 0.276 nan 8.280 nan 0.000 0.501 124 H N 0.667 119.805 119.070 0.112 0.000 2.319 124 H HA -0.142 4.408 4.556 -0.011 0.000 0.299 124 H C 1.494 176.822 175.328 -0.001 0.000 1.092 124 H CA 2.026 58.109 56.048 0.059 0.000 1.302 124 H CB -0.041 29.736 29.762 0.025 0.000 1.373 124 H HN 0.351 nan 8.280 nan 0.000 0.497 125 T N 1.154 115.657 114.554 -0.085 0.000 2.684 125 T HA -0.187 4.156 4.350 -0.011 0.000 0.267 125 T C 2.147 176.763 174.700 -0.139 0.000 1.036 125 T CA 1.657 63.681 62.100 -0.126 0.000 1.148 125 T CB -0.265 68.578 68.868 -0.041 0.000 0.863 125 T HN 0.396 nan 8.240 nan 0.000 0.436 126 R N 0.709 121.158 120.500 -0.085 0.000 2.073 126 R HA -0.009 4.325 4.340 -0.011 0.000 0.234 126 R C 2.438 178.702 176.300 -0.060 0.000 1.134 126 R CA 1.256 57.323 56.100 -0.055 0.000 0.952 126 R CB -0.476 29.813 30.300 -0.018 0.000 0.850 126 R HN 0.359 nan 8.270 nan 0.000 0.433 127 L N 0.199 121.386 121.223 -0.061 0.000 2.056 127 L HA -0.126 4.208 4.340 -0.011 0.000 0.207 127 L C 2.874 179.682 176.870 -0.104 0.000 1.078 127 L CA 1.429 56.243 54.840 -0.043 0.000 0.749 127 L CB -0.347 41.725 42.059 0.021 0.000 0.901 127 L HN 0.241 nan 8.230 nan 0.000 0.433 128 R N 0.654 121.011 120.500 -0.238 0.000 2.075 128 R HA -0.203 4.131 4.340 -0.011 0.000 0.232 128 R C 2.310 178.543 176.300 -0.112 0.000 1.126 128 R CA 1.548 57.512 56.100 -0.226 0.000 0.963 128 R CB -0.172 29.869 30.300 -0.433 0.000 0.858 128 R HN 0.128 nan 8.270 nan 0.000 0.435 129 K N 0.233 120.569 120.400 -0.107 0.000 2.032 129 K HA -0.158 4.155 4.320 -0.011 0.000 0.209 129 K C 1.938 178.515 176.600 -0.037 0.000 1.048 129 K CA 2.014 58.267 56.287 -0.056 0.000 0.927 129 K CB -0.163 32.306 32.500 -0.052 0.000 0.712 129 K HN 0.243 nan 8.250 nan 0.000 0.441 130 I N 0.727 121.269 120.570 -0.045 0.000 2.163 130 I HA -0.272 3.891 4.170 -0.011 0.000 0.240 130 I C 2.254 178.336 176.117 -0.058 0.000 1.081 130 I CA 1.204 62.478 61.300 -0.044 0.000 1.353 130 I CB -0.169 37.805 38.000 -0.043 0.000 1.054 130 I HN 0.162 nan 8.210 nan 0.000 0.407 131 I N 0.075 120.601 120.570 -0.072 0.000 2.614 131 I HA -0.209 3.954 4.170 -0.011 0.000 0.258 131 I C 2.393 178.576 176.117 0.110 0.000 1.189 131 I CA 0.760 62.004 61.300 -0.092 0.000 1.462 131 I CB -0.209 37.731 38.000 -0.101 0.000 1.092 131 I HN 0.127 nan 8.210 nan 0.000 0.442 132 S N 0.710 116.469 115.700 0.098 0.000 2.440 132 S HA -0.165 4.298 4.470 -0.011 0.000 0.240 132 S C 1.928 176.609 174.600 0.135 0.000 1.014 132 S CA 0.981 59.275 58.200 0.156 0.000 0.980 132 S CB -0.297 62.947 63.200 0.074 0.000 0.775 132 S HN 0.442 nan 8.310 nan 0.000 0.499 133 R N 0.429 120.963 120.500 0.057 0.000 2.159 133 R HA -0.062 4.271 4.340 -0.011 0.000 0.237 133 R C 2.378 178.680 176.300 0.004 0.000 1.131 133 R CA 1.286 57.397 56.100 0.019 0.000 0.982 133 R CB -0.626 29.665 30.300 -0.015 0.000 0.868 133 R HN 0.445 nan 8.270 nan 0.000 0.453 134 G N -0.374 108.421 108.800 -0.008 0.000 2.777 134 G HA2 -0.076 3.877 3.960 -0.011 0.000 0.211 134 G HA3 -0.076 3.877 3.960 -0.011 0.000 0.211 134 G C 0.672 175.312 174.900 -0.433 0.000 1.149 134 G CA -0.069 44.911 45.100 -0.200 0.000 0.785 134 G HN 0.196 nan 8.290 nan 0.000 0.536 135 F N 1.601 121.597 119.950 0.076 0.000 2.698 135 F HA 0.221 4.741 4.527 -0.011 0.000 0.304 135 F C 1.408 177.240 175.800 0.053 0.000 1.108 135 F CA -0.681 57.364 58.000 0.076 0.000 1.263 135 F CB 0.014 39.064 39.000 0.083 0.000 1.013 135 F HN -0.079 nan 8.300 nan 0.000 0.532 136 T N -1.876 112.761 114.554 0.139 0.000 2.906 136 T HA 0.006 4.349 4.350 -0.011 0.000 0.320 136 T C -1.623 173.129 174.700 0.086 0.000 1.088 136 T CA -1.094 61.062 62.100 0.095 0.000 1.120 136 T CB 0.850 69.750 68.868 0.054 0.000 1.000 136 T HN -0.091 nan 8.240 nan 0.000 0.550 137 P HA -0.023 nan 4.420 nan 0.000 0.221 137 P C 1.905 179.235 177.300 0.051 0.000 1.145 137 P CA 1.448 64.587 63.100 0.065 0.000 0.795 137 P CB -0.170 31.561 31.700 0.051 0.000 0.775 138 R N 0.209 120.733 120.500 0.040 0.000 2.062 138 R HA 0.103 4.436 4.340 -0.011 0.000 0.229 138 R C 2.320 178.637 176.300 0.029 0.000 1.128 138 R CA 1.775 57.893 56.100 0.030 0.000 0.960 138 R CB -1.974 28.339 30.300 0.022 0.000 0.855 138 R HN 0.266 nan 8.270 nan 0.000 0.432 139 A N 0.323 123.155 122.820 0.021 0.000 1.902 139 A HA 0.031 4.345 4.320 -0.011 0.000 0.217 139 A C 2.553 180.144 177.584 0.010 0.000 1.181 139 A CA 1.715 53.752 52.037 -0.001 0.000 0.623 139 A CB -0.410 18.564 19.000 -0.043 0.000 0.818 139 A HN 0.328 nan 8.150 nan 0.000 0.443 140 V N -0.311 119.624 119.914 0.035 0.000 2.379 140 V HA -0.095 4.018 4.120 -0.011 0.000 0.245 140 V C 2.803 178.949 176.094 0.085 0.000 1.044 140 V CA 1.749 64.088 62.300 0.065 0.000 1.036 140 V CB -1.302 30.585 31.823 0.107 0.000 0.664 140 V HN 0.597 nan 8.190 nan 0.000 0.453 141 G N -0.173 108.673 108.800 0.077 0.000 2.432 141 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.219 141 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.219 141 G C 1.706 176.663 174.900 0.095 0.000 1.135 141 G CA 0.441 45.590 45.100 0.082 0.000 0.767 141 G HN 0.420 nan 8.290 nan 0.000 0.550 142 R N -0.318 120.225 120.500 0.072 0.000 2.189 142 R HA 0.119 4.453 4.340 -0.011 0.000 0.223 142 R C 2.175 178.526 176.300 0.086 0.000 1.092 142 R CA 0.408 56.550 56.100 0.070 0.000 0.989 142 R CB -0.246 30.082 30.300 0.046 0.000 0.876 142 R HN 0.371 nan 8.270 nan 0.000 0.457 143 L N -0.307 120.971 121.223 0.092 0.000 2.492 143 L HA -0.066 4.268 4.340 -0.011 0.000 0.223 143 L C 2.497 179.426 176.870 0.098 0.000 1.132 143 L CA 0.368 55.258 54.840 0.084 0.000 0.850 143 L CB -0.597 41.505 42.059 0.072 0.000 0.966 143 L HN 0.296 nan 8.230 nan 0.000 0.454 144 H N 1.391 120.491 119.070 0.050 0.000 2.289 144 H HA -0.214 4.335 4.556 -0.011 0.000 0.296 144 H C 1.329 176.688 175.328 0.052 0.000 1.091 144 H CA 2.325 58.406 56.048 0.056 0.000 1.274 144 H CB 0.224 30.019 29.762 0.055 0.000 1.364 144 H HN 0.313 nan 8.280 nan 0.000 0.490 145 D N 0.303 120.770 120.400 0.111 0.000 2.117 145 D HA -0.161 4.472 4.640 -0.011 0.000 0.198 145 D C 2.364 178.652 176.300 -0.021 0.000 0.982 145 D CA 1.492 55.522 54.000 0.049 0.000 0.828 145 D CB -0.330 40.547 40.800 0.128 0.000 0.967 145 D HN 0.785 nan 8.370 nan 0.000 0.464 146 E N 0.862 121.065 120.200 0.005 0.000 2.106 146 E HA -0.125 4.218 4.350 -0.011 0.000 0.192 146 E C 2.217 178.805 176.600 -0.020 0.000 0.984 146 E CA 0.632 57.034 56.400 0.004 0.000 0.806 146 E CB -0.560 29.156 29.700 0.026 0.000 0.750 146 E HN 0.251 nan 8.360 nan 0.000 0.458 147 L N 0.744 121.943 121.223 -0.039 0.000 2.141 147 L HA -0.142 4.191 4.340 -0.011 0.000 0.209 147 L C 2.992 179.810 176.870 -0.087 0.000 1.094 147 L CA 1.395 56.206 54.840 -0.047 0.000 0.763 147 L CB -0.451 41.591 42.059 -0.028 0.000 0.908 147 L HN 0.294 nan 8.230 nan 0.000 0.437 148 Q N 0.488 120.183 119.800 -0.174 0.000 2.079 148 Q HA -0.269 4.064 4.340 -0.011 0.000 0.200 148 Q C 2.099 178.063 176.000 -0.059 0.000 0.974 148 Q CA 1.793 57.501 55.803 -0.158 0.000 0.840 148 Q CB 0.050 28.621 28.738 -0.278 0.000 0.898 148 Q HN 0.466 nan 8.270 nan 0.000 0.430 149 E N 0.020 120.192 120.200 -0.046 0.000 2.051 149 E HA -0.219 4.125 4.350 -0.011 0.000 0.192 149 E C 2.111 178.697 176.600 -0.024 0.000 0.991 149 E CA 1.045 57.435 56.400 -0.017 0.000 0.799 149 E CB 0.100 29.796 29.700 -0.007 0.000 0.748 149 E HN 0.310 nan 8.360 nan 0.000 0.449 150 R N -0.016 120.468 120.500 -0.028 0.000 2.081 150 R HA -0.113 4.220 4.340 -0.011 0.000 0.235 150 R C 2.441 178.710 176.300 -0.052 0.000 1.131 150 R CA 1.110 57.191 56.100 -0.032 0.000 0.960 150 R CB -0.345 29.945 30.300 -0.016 0.000 0.856 150 R HN 0.160 nan 8.270 nan 0.000 0.436 151 A N 1.181 123.973 122.820 -0.046 0.000 1.877 151 A HA -0.200 4.113 4.320 -0.011 0.000 0.216 151 A C 2.107 179.656 177.584 -0.058 0.000 1.186 151 A CA 1.190 53.197 52.037 -0.049 0.000 0.620 151 A CB -0.353 18.637 19.000 -0.017 0.000 0.822 151 A HN 0.218 nan 8.150 nan 0.000 0.443 152 Q N -0.400 119.384 119.800 -0.028 0.000 2.061 152 Q HA -0.222 4.111 4.340 -0.011 0.000 0.204 152 Q C 2.107 177.976 176.000 -0.220 0.000 0.984 152 Q CA 2.070 57.854 55.803 -0.031 0.000 0.846 152 Q CB -0.373 28.410 28.738 0.075 0.000 0.902 152 Q HN 0.793 nan 8.270 nan 0.000 0.421 153 K N 0.598 120.911 120.400 -0.145 0.000 2.057 153 K HA -0.081 4.232 4.320 -0.011 0.000 0.206 153 K C 2.162 178.646 176.600 -0.193 0.000 1.050 153 K CA 0.725 56.916 56.287 -0.160 0.000 0.935 153 K CB -0.151 32.296 32.500 -0.088 0.000 0.715 153 K HN 0.065 nan 8.250 nan 0.000 0.439 154 I N 0.997 121.466 120.570 -0.168 0.000 2.118 154 I HA -0.340 3.824 4.170 -0.011 0.000 0.241 154 I C 2.439 178.399 176.117 -0.261 0.000 1.070 154 I CA 1.587 62.773 61.300 -0.189 0.000 1.327 154 I CB -0.405 37.494 38.000 -0.169 0.000 1.034 154 I HN 0.299 nan 8.210 nan 0.000 0.405 155 A N 0.394 123.046 122.820 -0.279 0.000 1.930 155 A HA -0.105 4.208 4.320 -0.011 0.000 0.217 155 A C 2.523 179.866 177.584 -0.401 0.000 1.175 155 A CA 1.690 53.551 52.037 -0.293 0.000 0.627 155 A CB -0.851 18.072 19.000 -0.130 0.000 0.815 155 A HN 0.445 nan 8.150 nan 0.000 0.443 156 A N 0.044 122.477 122.820 -0.645 0.000 1.902 156 A HA -0.191 4.122 4.320 -0.011 0.000 0.217 156 A C 1.900 179.339 177.584 -0.241 0.000 1.181 156 A CA 1.717 53.453 52.037 -0.501 0.000 0.623 156 A CB -0.543 18.176 19.000 -0.467 0.000 0.818 156 A HN 0.636 nan 8.150 nan 0.000 0.443 157 E N -0.310 119.753 120.200 -0.227 0.000 2.150 157 E HA -0.018 4.325 4.350 -0.011 0.000 0.193 157 E C 2.237 178.719 176.600 -0.197 0.000 0.985 157 E CA 0.746 57.048 56.400 -0.164 0.000 0.814 157 E CB -0.246 29.372 29.700 -0.137 0.000 0.752 157 E HN 0.629 nan 8.360 nan 0.000 0.466 158 A N 1.582 124.206 122.820 -0.326 0.000 1.873 158 A HA -0.061 4.252 4.320 -0.011 0.000 0.215 158 A C 2.412 179.690 177.584 -0.510 0.000 1.186 158 A CA 1.498 53.182 52.037 -0.588 0.000 0.616 158 A CB -0.638 17.796 19.000 -0.944 0.000 0.823 158 A HN 0.284 nan 8.150 nan 0.000 0.442 159 A N 0.036 122.675 122.820 -0.303 0.000 1.883 159 A HA 0.104 4.417 4.320 -0.011 0.000 0.217 159 A C 2.512 180.102 177.584 0.009 0.000 1.186 159 A CA 2.276 54.273 52.037 -0.067 0.000 0.624 159 A CB -1.096 17.916 19.000 0.020 0.000 0.822 159 A HN 1.114 nan 8.150 nan 0.000 0.444 160 A N -0.263 122.542 122.820 -0.026 0.000 1.933 160 A HA 0.146 4.460 4.320 -0.011 0.000 0.218 160 A C 2.433 180.033 177.584 0.027 0.000 1.175 160 A CA 2.026 54.065 52.037 0.003 0.000 0.628 160 A CB -0.913 18.076 19.000 -0.019 0.000 0.814 160 A HN 1.132 nan 8.150 nan 0.000 0.444 161 A N -2.014 120.823 122.820 0.029 0.000 2.067 161 A HA 0.297 4.610 4.320 -0.011 0.000 0.219 161 A C 2.348 180.021 177.584 0.147 0.000 1.158 161 A CA 1.669 53.756 52.037 0.083 0.000 0.661 161 A CB -0.973 18.087 19.000 0.100 0.000 0.801 161 A HN 1.880 nan 8.150 nan 0.000 0.452 162 G N -1.212 107.718 108.800 0.215 0.000 2.708 162 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.229 162 G HA3 -0.272 3.682 3.960 -0.011 0.000 0.229 162 G C 0.611 175.620 174.900 0.181 0.000 1.236 162 G CA 1.131 46.347 45.100 0.194 0.000 0.749 162 G HN 2.123 nan 8.290 nan 0.000 0.515 163 S N -1.331 114.433 115.700 0.106 0.000 2.625 163 S HA 0.959 5.422 4.470 -0.011 0.000 0.271 163 S C -0.100 174.431 174.600 -0.116 0.000 1.161 163 S CA 0.582 58.637 58.200 -0.241 0.000 0.820 163 S CB 1.890 64.966 63.200 -0.206 0.000 1.137 163 S HN 2.512 nan 8.310 nan 0.000 0.470 164 G N 0.265 108.893 108.800 -0.287 0.000 2.343 164 G HA2 0.325 4.278 3.960 -0.011 0.000 0.289 164 G HA3 0.325 4.278 3.960 -0.011 0.000 0.289 164 G C -2.168 172.704 174.900 -0.046 0.000 1.295 164 G CA -0.427 44.644 45.100 -0.048 0.000 0.869 164 G HN 0.875 nan 8.290 nan 0.000 0.522 165 D N -0.124 120.329 120.400 0.088 0.000 2.352 165 D HA 0.330 4.963 4.640 -0.011 0.000 0.245 165 D C 1.144 177.599 176.300 0.258 0.000 1.224 165 D CA -0.619 53.481 54.000 0.167 0.000 0.879 165 D CB 0.416 41.339 40.800 0.205 0.000 1.057 165 D HN 0.264 nan 8.370 nan 0.000 0.491 166 F N 3.879 123.910 119.950 0.134 0.000 2.161 166 F HA -0.233 4.287 4.527 -0.011 0.000 0.300 166 F C 1.784 177.699 175.800 0.191 0.000 1.089 166 F CA 1.230 59.356 58.000 0.210 0.000 1.282 166 F CB 0.174 39.277 39.000 0.171 0.000 1.010 166 F HN 0.303 nan 8.300 nan 0.000 0.485 167 V N 0.414 120.556 119.914 0.381 0.000 2.295 167 V HA -0.322 3.792 4.120 -0.011 0.000 0.246 167 V C 2.380 178.514 176.094 0.066 0.000 1.049 167 V CA 2.341 64.771 62.300 0.216 0.000 1.024 167 V CB -0.834 31.104 31.823 0.192 0.000 0.648 167 V HN 0.462 nan 8.190 nan 0.000 0.447 168 E N -0.171 120.091 120.200 0.104 0.000 2.047 168 E HA -0.246 4.098 4.350 -0.011 0.000 0.191 168 E C 2.220 178.812 176.600 -0.014 0.000 0.987 168 E CA 1.416 57.853 56.400 0.062 0.000 0.799 168 E CB -0.051 29.723 29.700 0.122 0.000 0.752 168 E HN 0.681 nan 8.360 nan 0.000 0.449 169 Q N -0.611 119.171 119.800 -0.029 0.000 2.354 169 Q HA 0.007 4.340 4.340 -0.011 0.000 0.203 169 Q C 1.791 177.632 176.000 -0.265 0.000 0.933 169 Q CA 0.794 56.534 55.803 -0.105 0.000 0.901 169 Q CB 1.043 29.767 28.738 -0.023 0.000 1.007 169 Q HN 0.208 nan 8.270 nan 0.000 0.495 170 V N -1.649 118.015 119.914 -0.417 0.000 3.137 170 V HA 0.024 4.137 4.120 -0.011 0.000 0.236 170 V C 1.632 177.454 176.094 -0.453 0.000 1.260 170 V CA 0.688 62.624 62.300 -0.607 0.000 1.244 170 V CB 0.804 31.884 31.823 -1.239 0.000 1.016 170 V HN 0.062 nan 8.190 nan 0.000 0.477 171 S N -0.691 114.795 115.700 -0.356 0.000 2.425 171 S HA -0.139 4.324 4.470 -0.011 0.000 0.225 171 S C 1.874 176.410 174.600 -0.107 0.000 1.024 171 S CA 1.276 59.388 58.200 -0.147 0.000 0.951 171 S CB -0.223 62.998 63.200 0.034 0.000 0.796 171 S HN 0.617 nan 8.310 nan 0.000 0.498 172 C N 2.005 121.239 119.300 -0.110 0.000 2.462 172 C HA 0.006 4.459 4.460 -0.011 0.000 0.278 172 C C 2.686 177.578 174.990 -0.163 0.000 1.253 172 C CA 1.084 60.036 59.018 -0.110 0.000 1.713 172 C CB -0.959 26.732 27.740 -0.081 0.000 2.049 172 C HN 0.702 nan 8.230 nan 0.000 0.477 173 E N -0.392 119.712 120.200 -0.161 0.000 2.072 173 E HA -0.198 4.145 4.350 -0.011 0.000 0.191 173 E C 2.023 178.504 176.600 -0.198 0.000 0.985 173 E CA 1.041 57.326 56.400 -0.192 0.000 0.801 173 E CB -0.216 29.418 29.700 -0.110 0.000 0.750 173 E HN 0.527 nan 8.360 nan 0.000 0.452 174 L N 0.937 122.079 121.223 -0.135 0.000 2.046 174 L HA -0.069 4.264 4.340 -0.011 0.000 0.208 174 L C -1.077 175.742 176.870 -0.084 0.000 1.077 174 L CA 1.693 56.478 54.840 -0.090 0.000 0.747 174 L CB -0.920 41.103 42.059 -0.061 0.000 0.896 174 L HN 0.122 nan 8.230 nan 0.000 0.432 175 P HA -0.185 nan 4.420 nan 0.000 0.216 175 P C 2.085 179.310 177.300 -0.125 0.000 1.153 175 P CA 1.513 64.575 63.100 -0.064 0.000 0.858 175 P CB -0.001 31.668 31.700 -0.052 0.000 0.789 176 L N -1.028 120.018 121.223 -0.295 0.000 2.046 176 L HA -0.195 4.138 4.340 -0.011 0.000 0.208 176 L C 2.586 179.257 176.870 -0.332 0.000 1.077 176 L CA 1.377 55.885 54.840 -0.553 0.000 0.747 176 L CB -0.930 40.354 42.059 -1.292 0.000 0.896 176 L HN -0.011 nan 8.230 nan 0.000 0.432 177 Q N -0.342 119.338 119.800 -0.199 0.000 2.224 177 Q HA -0.107 4.226 4.340 -0.011 0.000 0.203 177 Q C 2.361 178.407 176.000 0.076 0.000 0.970 177 Q CA 1.440 57.289 55.803 0.077 0.000 0.865 177 Q CB -0.236 28.540 28.738 0.064 0.000 0.922 177 Q HN 0.534 nan 8.270 nan 0.000 0.445 178 A N 0.741 123.579 122.820 0.031 0.000 1.898 178 A HA -0.120 4.194 4.320 -0.011 0.000 0.216 178 A C 2.142 179.772 177.584 0.076 0.000 1.181 178 A CA 0.891 52.962 52.037 0.056 0.000 0.620 178 A CB -0.506 18.528 19.000 0.057 0.000 0.819 178 A HN 0.277 nan 8.150 nan 0.000 0.442 179 I N -0.215 120.399 120.570 0.073 0.000 2.163 179 I HA -0.246 3.917 4.170 -0.011 0.000 0.240 179 I C 2.986 179.186 176.117 0.139 0.000 1.081 179 I CA 1.030 62.386 61.300 0.094 0.000 1.353 179 I CB -0.375 37.671 38.000 0.076 0.000 1.054 179 I HN 0.329 nan 8.210 nan 0.000 0.407 180 A N 0.866 123.810 122.820 0.207 0.000 1.948 180 A HA -0.188 4.125 4.320 -0.011 0.000 0.220 180 A C 2.389 180.068 177.584 0.159 0.000 1.177 180 A CA 2.216 54.393 52.037 0.234 0.000 0.636 180 A CB -1.449 17.755 19.000 0.339 0.000 0.815 180 A HN 0.502 nan 8.150 nan 0.000 0.449 181 G N -0.731 108.147 108.800 0.129 0.000 2.395 181 G HA2 0.000 3.953 3.960 -0.011 0.000 0.214 181 G HA3 0.000 3.953 3.960 -0.011 0.000 0.214 181 G C 1.452 176.399 174.900 0.078 0.000 1.177 181 G CA 0.887 46.044 45.100 0.094 0.000 0.794 181 G HN 0.438 nan 8.290 nan 0.000 0.532 182 L N 0.494 121.756 121.223 0.066 0.000 2.043 182 L HA 0.005 4.338 4.340 -0.011 0.000 0.212 182 L C 2.520 179.437 176.870 0.078 0.000 1.075 182 L CA 1.568 56.428 54.840 0.032 0.000 0.752 182 L CB -0.248 41.801 42.059 -0.016 0.000 0.891 182 L HN 0.196 nan 8.230 nan 0.000 0.432 183 L N -0.959 120.342 121.223 0.131 0.000 2.509 183 L HA 0.219 4.552 4.340 -0.011 0.000 0.222 183 L C 1.364 178.337 176.870 0.172 0.000 1.123 183 L CA 0.456 55.417 54.840 0.201 0.000 0.856 183 L CB -0.673 41.535 42.059 0.249 0.000 0.985 183 L HN 0.508 nan 8.230 nan 0.000 0.456 184 G N 1.102 109.980 108.800 0.129 0.000 2.272 184 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.280 184 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.280 184 G C 0.090 175.063 174.900 0.122 0.000 1.067 184 G CA 0.021 45.183 45.100 0.104 0.000 0.902 184 G HN 0.098 nan 8.290 nan 0.000 0.500 185 V N 1.174 121.177 119.914 0.149 0.000 2.572 185 V HA 0.273 4.386 4.120 -0.011 0.000 0.291 185 V C -1.064 175.094 176.094 0.107 0.000 1.039 185 V CA -1.049 61.354 62.300 0.172 0.000 1.055 185 V CB 1.131 33.071 31.823 0.194 0.000 0.969 185 V HN 0.246 nan 8.190 nan 0.000 0.482 186 P HA 0.080 nan 4.420 nan 0.000 0.266 186 P C 0.324 177.630 177.300 0.010 0.000 1.195 186 P CA -0.047 63.089 63.100 0.059 0.000 0.768 186 P CB 0.477 32.219 31.700 0.070 0.000 0.838 187 Q N 1.942 121.737 119.800 -0.008 0.000 2.133 187 Q HA -0.251 4.082 4.340 -0.011 0.000 0.208 187 Q C 1.463 177.409 176.000 -0.090 0.000 0.991 187 Q CA 2.022 57.797 55.803 -0.046 0.000 0.867 187 Q CB -0.656 28.066 28.738 -0.026 0.000 0.911 187 Q HN 0.570 nan 8.270 nan 0.000 0.417 188 E N 0.389 120.553 120.200 -0.060 0.000 2.268 188 E HA -0.117 4.227 4.350 -0.011 0.000 0.195 188 E C 0.767 177.298 176.600 -0.114 0.000 0.995 188 E CA 1.130 57.485 56.400 -0.074 0.000 0.836 188 E CB 0.017 29.696 29.700 -0.035 0.000 0.763 188 E HN 0.353 nan 8.360 nan 0.000 0.491 189 D N -0.064 120.272 120.400 -0.106 0.000 2.339 189 D HA 0.070 4.703 4.640 -0.011 0.000 0.217 189 D C 1.362 177.452 176.300 -0.349 0.000 1.050 189 D CA 0.124 54.020 54.000 -0.174 0.000 0.856 189 D CB 0.122 40.916 40.800 -0.010 0.000 0.922 189 D HN 0.123 nan 8.370 nan 0.000 0.518 190 R N 0.485 120.742 120.500 -0.406 0.000 2.090 190 R HA 0.012 4.345 4.340 -0.011 0.000 0.228 190 R C 2.291 177.948 176.300 -1.070 0.000 1.110 190 R CA 1.076 56.704 56.100 -0.786 0.000 0.973 190 R CB -0.339 29.502 30.300 -0.764 0.000 0.869 190 R HN 0.100 nan 8.270 nan 0.000 0.440 191 G N 2.796 111.213 108.800 -0.639 0.000 2.476 191 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.218 191 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.218 191 G C 1.338 175.979 174.900 -0.433 0.000 1.164 191 G CA 1.304 46.138 45.100 -0.444 0.000 0.768 191 G HN 0.400 nan 8.290 nan 0.000 0.560 192 K N -0.015 120.055 120.400 -0.550 0.000 2.097 192 K HA 0.092 4.405 4.320 -0.011 0.000 0.205 192 K C 2.396 178.412 176.600 -0.974 0.000 1.050 192 K CA 1.196 56.973 56.287 -0.849 0.000 0.938 192 K CB -0.425 31.475 32.500 -1.000 0.000 0.718 192 K HN 0.284 nan 8.250 nan 0.000 0.442 193 L N 1.003 121.870 121.223 -0.594 0.000 2.046 193 L HA -0.089 4.244 4.340 -0.011 0.000 0.208 193 L C 2.049 179.019 176.870 0.167 0.000 1.077 193 L CA 1.613 56.389 54.840 -0.105 0.000 0.747 193 L CB -0.493 41.521 42.059 -0.074 0.000 0.896 193 L HN 0.073 nan 8.230 nan 0.000 0.432 194 F N -0.710 119.184 119.950 -0.092 0.000 2.186 194 F HA -0.121 4.399 4.527 -0.011 0.000 0.299 194 F C 2.658 178.437 175.800 -0.035 0.000 1.090 194 F CA 1.286 59.262 58.000 -0.041 0.000 1.307 194 F CB -1.522 37.452 39.000 -0.044 0.000 1.019 194 F HN 0.359 nan 8.300 nan 0.000 0.489 195 H N -0.704 118.354 119.070 -0.019 0.000 2.290 195 H HA -0.218 4.331 4.556 -0.011 0.000 0.298 195 H C 2.146 177.478 175.328 0.007 0.000 1.087 195 H CA 2.538 58.529 56.048 -0.094 0.000 1.291 195 H CB -0.390 29.198 29.762 -0.291 0.000 1.369 195 H HN 0.050 nan 8.280 nan 0.000 0.492 196 W N 0.607 121.912 121.300 0.009 0.000 2.335 196 W HA -0.137 4.516 4.660 -0.012 0.000 0.311 196 W C 2.856 179.338 176.519 -0.062 0.000 1.213 196 W CA 1.421 58.736 57.345 -0.050 0.000 1.274 196 W CB -1.291 28.178 29.460 0.015 0.000 1.148 196 W HN 0.237 nan 8.180 nan 0.000 0.498 197 S N 0.497 116.344 115.700 0.244 0.000 2.383 197 S HA -0.176 4.287 4.470 -0.011 0.000 0.229 197 S C 1.452 176.070 174.600 0.030 0.000 1.030 197 S CA 1.468 59.747 58.200 0.133 0.000 1.002 197 S CB -0.404 62.880 63.200 0.140 0.000 0.829 197 S HN 0.237 nan 8.310 nan 0.000 0.467 198 N N 1.198 119.888 118.700 -0.016 0.000 2.494 198 N HA 0.004 4.737 4.740 -0.011 0.000 0.182 198 N C 0.814 176.229 175.510 -0.159 0.000 1.076 198 N CA 0.538 53.529 53.050 -0.099 0.000 0.908 198 N CB -0.018 38.412 38.487 -0.096 0.000 0.967 198 N HN 0.586 nan 8.380 nan 0.000 0.449 199 E N -0.776 119.348 120.200 -0.127 0.000 2.501 199 E HA 0.120 4.463 4.350 -0.011 0.000 0.200 199 E C 0.857 177.430 176.600 -0.046 0.000 1.016 199 E CA -0.122 56.202 56.400 -0.127 0.000 0.921 199 E CB 0.319 29.938 29.700 -0.134 0.000 1.034 199 E HN 0.106 nan 8.360 nan 0.000 0.468 200 M N 1.058 120.653 119.600 -0.009 0.000 2.486 200 M HA 0.001 4.474 4.480 -0.011 0.000 0.264 200 M C 0.979 177.319 176.300 0.067 0.000 1.125 200 M CA 0.847 56.169 55.300 0.037 0.000 1.144 200 M CB 0.612 33.246 32.600 0.055 0.000 1.353 200 M HN -0.093 nan 8.290 nan 0.000 0.466 201 T N -0.649 113.942 114.554 0.061 0.000 2.806 201 T HA 0.644 4.987 4.350 -0.011 0.000 0.290 201 T C 0.539 175.315 174.700 0.126 0.000 0.966 201 T CA -0.627 61.559 62.100 0.145 0.000 1.060 201 T CB 1.026 69.974 68.868 0.132 0.000 0.927 201 T HN 0.351 nan 8.240 nan 0.000 0.485 202 G N 2.968 111.906 108.800 0.230 0.000 2.442 202 G HA2 0.469 4.422 3.960 -0.011 0.000 0.249 202 G HA3 0.469 4.422 3.960 -0.011 0.000 0.249 202 G C -0.228 174.777 174.900 0.176 0.000 1.263 202 G CA -0.796 44.430 45.100 0.209 0.000 0.846 202 G HN 1.178 nan 8.290 nan 0.000 0.555 203 N N -1.143 117.625 118.700 0.113 0.000 2.853 203 N HA 0.348 5.081 4.740 -0.011 0.000 0.258 203 N C -0.182 175.393 175.510 0.109 0.000 1.444 203 N CA -0.836 52.268 53.050 0.090 0.000 0.837 203 N CB 1.253 39.759 38.487 0.033 0.000 1.489 203 N HN 0.491 nan 8.380 nan 0.000 0.529 204 E N -1.529 118.729 120.200 0.096 0.000 2.585 204 E HA 0.144 4.488 4.350 -0.011 0.000 0.206 204 E C -0.891 175.756 176.600 0.078 0.000 1.007 204 E CA -0.582 55.872 56.400 0.089 0.000 1.028 204 E CB 0.091 29.841 29.700 0.083 0.000 1.087 204 E HN 0.530 nan 8.360 nan 0.000 0.455 205 D N 2.642 123.104 120.400 0.103 0.000 2.351 205 D HA 0.030 4.663 4.640 -0.011 0.000 0.251 205 D C -1.173 175.141 176.300 0.023 0.000 1.137 205 D CA -1.894 52.147 54.000 0.069 0.000 0.879 205 D CB 1.604 42.476 40.800 0.120 0.000 1.181 205 D HN 0.007 nan 8.370 nan 0.000 0.448 206 P HA -0.123 nan 4.420 nan 0.000 0.222 206 P C 1.011 178.275 177.300 -0.061 0.000 1.147 206 P CA 0.765 63.857 63.100 -0.014 0.000 0.790 206 P CB 0.286 31.979 31.700 -0.012 0.000 0.780 207 E N -0.797 119.276 120.200 -0.212 0.000 2.268 207 E HA -0.158 4.185 4.350 -0.011 0.000 0.195 207 E C 0.344 176.743 176.600 -0.335 0.000 0.995 207 E CA 0.782 56.960 56.400 -0.370 0.000 0.836 207 E CB -0.121 29.195 29.700 -0.641 0.000 0.763 207 E HN 0.299 nan 8.360 nan 0.000 0.491 208 Y N -1.698 118.660 120.300 0.096 0.000 2.706 208 Y HA 0.433 4.977 4.550 -0.011 0.000 0.255 208 Y C 1.272 177.108 175.900 -0.106 0.000 1.163 208 Y CA -0.103 57.974 58.100 -0.039 0.000 1.174 208 Y CB 0.130 38.546 38.460 -0.073 0.000 1.200 208 Y HN 0.052 nan 8.280 nan 0.000 0.544 209 A N 0.199 123.100 122.820 0.135 0.000 2.070 209 A HA -0.187 4.126 4.320 -0.011 0.000 0.220 209 A C 1.931 179.582 177.584 0.111 0.000 1.159 209 A CA 1.898 54.000 52.037 0.108 0.000 0.656 209 A CB -0.838 18.225 19.000 0.105 0.000 0.800 209 A HN 0.671 nan 8.150 nan 0.000 0.453 210 H N -1.461 117.666 119.070 0.094 0.000 2.551 210 H HA 0.279 4.828 4.556 -0.012 0.000 0.266 210 H C 0.564 175.952 175.328 0.099 0.000 0.964 210 H CA -0.131 55.970 56.048 0.088 0.000 1.180 210 H CB -0.517 29.296 29.762 0.085 0.000 1.408 210 H HN 0.387 nan 8.280 nan 0.000 0.563 211 I N 2.233 122.553 120.570 -0.417 0.000 2.575 211 I HA 0.009 4.173 4.170 -0.011 0.000 0.285 211 I C -0.233 175.850 176.117 -0.056 0.000 1.085 211 I CA 0.076 61.237 61.300 -0.232 0.000 1.403 211 I CB 0.948 38.793 38.000 -0.258 0.000 1.409 211 I HN 0.061 nan 8.210 nan 0.000 0.557 212 D N 7.597 127.991 120.400 -0.010 0.000 2.389 212 D HA 0.312 4.945 4.640 -0.011 0.000 0.256 212 D C -1.967 174.345 176.300 0.021 0.000 1.239 212 D CA -2.065 51.946 54.000 0.018 0.000 0.925 212 D CB 1.731 42.553 40.800 0.038 0.000 1.145 212 D HN 0.067 nan 8.370 nan 0.000 0.542 213 P HA -0.146 nan 4.420 nan 0.000 0.221 213 P C 1.218 178.529 177.300 0.019 0.000 1.145 213 P CA 0.779 63.894 63.100 0.025 0.000 0.795 213 P CB 0.398 32.125 31.700 0.044 0.000 0.775 214 K N -0.076 120.332 120.400 0.014 0.000 2.002 214 K HA -0.078 4.235 4.320 -0.011 0.000 0.209 214 K C 2.112 178.714 176.600 0.003 0.000 1.048 214 K CA 1.863 58.153 56.287 0.004 0.000 0.930 214 K CB -1.438 31.063 32.500 0.002 0.000 0.714 214 K HN 0.072 nan 8.250 nan 0.000 0.438 215 A N 1.307 124.139 122.820 0.020 0.000 1.877 215 A HA -0.160 4.153 4.320 -0.011 0.000 0.216 215 A C 2.448 180.042 177.584 0.016 0.000 1.186 215 A CA 2.346 54.402 52.037 0.031 0.000 0.620 215 A CB -0.757 18.283 19.000 0.067 0.000 0.822 215 A HN 0.314 nan 8.150 nan 0.000 0.443 216 S N 0.576 116.300 115.700 0.039 0.000 2.370 216 S HA -0.195 4.269 4.470 -0.011 0.000 0.226 216 S C 2.356 176.871 174.600 -0.143 0.000 1.033 216 S CA 1.805 60.021 58.200 0.027 0.000 1.011 216 S CB -0.573 62.690 63.200 0.106 0.000 0.852 216 S HN 0.920 nan 8.310 nan 0.000 0.457 217 S N 2.636 118.292 115.700 -0.073 0.000 2.368 217 S HA -0.005 4.459 4.470 -0.011 0.000 0.225 217 S C 2.091 176.615 174.600 -0.127 0.000 1.030 217 S CA 0.917 59.069 58.200 -0.080 0.000 0.999 217 S CB -0.723 62.471 63.200 -0.010 0.000 0.844 217 S HN 0.514 nan 8.310 nan 0.000 0.459 218 A N 2.047 124.805 122.820 -0.104 0.000 1.908 218 A HA -0.132 4.181 4.320 -0.011 0.000 0.218 218 A C 2.176 179.643 177.584 -0.195 0.000 1.181 218 A CA 1.684 53.660 52.037 -0.103 0.000 0.627 218 A CB -0.829 18.137 19.000 -0.056 0.000 0.818 218 A HN 0.712 nan 8.150 nan 0.000 0.445 219 E N -0.895 119.122 120.200 -0.306 0.000 2.106 219 E HA -0.157 4.186 4.350 -0.011 0.000 0.192 219 E C 1.940 177.971 176.600 -0.948 0.000 0.984 219 E CA 1.105 57.193 56.400 -0.520 0.000 0.806 219 E CB -0.230 29.184 29.700 -0.477 0.000 0.750 219 E HN 0.489 nan 8.360 nan 0.000 0.458 220 L N 1.164 121.786 121.223 -1.002 0.000 2.056 220 L HA -0.108 4.225 4.340 -0.011 0.000 0.207 220 L C 2.010 178.702 176.870 -0.296 0.000 1.078 220 L CA 1.450 55.834 54.840 -0.759 0.000 0.749 220 L CB -0.291 41.545 42.059 -0.373 0.000 0.901 220 L HN 0.097 nan 8.230 nan 0.000 0.433 221 I N -0.430 120.010 120.570 -0.218 0.000 2.208 221 I HA -0.247 3.916 4.170 -0.011 0.000 0.245 221 I C 2.483 178.529 176.117 -0.118 0.000 1.097 221 I CA 1.351 62.570 61.300 -0.135 0.000 1.363 221 I CB -1.136 36.806 38.000 -0.096 0.000 1.051 221 I HN 0.424 nan 8.210 nan 0.000 0.413 222 G N 0.063 108.782 108.800 -0.135 0.000 2.459 222 G HA2 -0.353 3.600 3.960 -0.011 0.000 0.217 222 G HA3 -0.353 3.600 3.960 -0.011 0.000 0.217 222 G C 1.649 176.533 174.900 -0.027 0.000 1.183 222 G CA 1.014 46.066 45.100 -0.080 0.000 0.776 222 G HN 0.407 nan 8.290 nan 0.000 0.552 223 Y N 2.055 122.265 120.300 -0.149 0.000 2.165 223 Y HA -0.048 4.496 4.550 -0.011 0.000 0.286 223 Y C 2.936 178.874 175.900 0.064 0.000 1.155 223 Y CA 1.671 59.765 58.100 -0.010 0.000 1.164 223 Y CB -0.396 38.098 38.460 0.056 0.000 0.978 223 Y HN 0.262 nan 8.280 nan 0.000 0.513 224 A N 0.460 123.310 122.820 0.050 0.000 1.877 224 A HA -0.232 4.081 4.320 -0.011 0.000 0.216 224 A C 2.333 180.013 177.584 0.159 0.000 1.186 224 A CA 2.173 54.278 52.037 0.114 0.000 0.620 224 A CB -0.834 18.166 19.000 0.000 0.000 0.822 224 A HN 0.607 nan 8.150 nan 0.000 0.443 225 M N -0.379 119.248 119.600 0.045 0.000 2.117 225 M HA -0.159 4.314 4.480 -0.011 0.000 0.262 225 M C 2.676 178.952 176.300 -0.040 0.000 1.065 225 M CA 2.081 57.393 55.300 0.019 0.000 1.114 225 M CB -0.440 32.133 32.600 -0.045 0.000 1.361 225 M HN 0.511 nan 8.290 nan 0.000 0.408 226 K N 0.408 120.759 120.400 -0.082 0.000 2.103 226 K HA -0.167 4.146 4.320 -0.011 0.000 0.207 226 K C 1.705 178.214 176.600 -0.151 0.000 1.048 226 K CA 2.045 58.267 56.287 -0.108 0.000 0.930 226 K CB -1.183 31.256 32.500 -0.102 0.000 0.716 226 K HN 0.541 nan 8.250 nan 0.000 0.444 227 M N -0.032 119.435 119.600 -0.221 0.000 2.086 227 M HA -0.078 4.395 4.480 -0.011 0.000 0.261 227 M C 2.574 178.764 176.300 -0.182 0.000 1.067 227 M CA 1.939 57.117 55.300 -0.204 0.000 1.116 227 M CB -0.185 32.300 32.600 -0.190 0.000 1.348 227 M HN 0.410 nan 8.290 nan 0.000 0.407 228 A N 0.546 123.246 122.820 -0.201 0.000 1.908 228 A HA -0.185 4.129 4.320 -0.011 0.000 0.218 228 A C 2.069 179.544 177.584 -0.181 0.000 1.181 228 A CA 2.606 54.459 52.037 -0.308 0.000 0.627 228 A CB -1.595 17.248 19.000 -0.262 0.000 0.818 228 A HN 0.684 nan 8.150 nan 0.000 0.445 229 E N -1.059 119.070 120.200 -0.119 0.000 2.058 229 E HA -0.164 4.179 4.350 -0.011 0.000 0.194 229 E C 1.982 178.530 176.600 -0.087 0.000 0.997 229 E CA 2.441 58.787 56.400 -0.089 0.000 0.801 229 E CB -1.411 28.249 29.700 -0.067 0.000 0.746 229 E HN 0.947 nan 8.360 nan 0.000 0.450 230 E N 0.427 120.572 120.200 -0.092 0.000 2.347 230 E HA 0.079 4.422 4.350 -0.011 0.000 0.196 230 E C 1.577 178.130 176.600 -0.078 0.000 1.008 230 E CA 1.175 57.530 56.400 -0.075 0.000 0.852 230 E CB -0.246 29.412 29.700 -0.070 0.000 0.783 230 E HN 0.413 nan 8.360 nan 0.000 0.505 240 V N 1.661 121.598 119.914 0.038 0.000 2.278 240 V HA -0.339 3.774 4.120 -0.011 0.000 0.251 240 V C 2.685 178.667 176.094 -0.187 0.000 1.062 240 V CA 3.148 65.383 62.300 -0.107 0.000 1.038 240 V CB -1.168 30.553 31.823 -0.171 0.000 0.646 240 V HN 0.652 nan 8.190 nan 0.000 0.447 241 T N -0.775 113.709 114.554 -0.117 0.000 2.665 241 T HA -0.341 4.002 4.350 -0.011 0.000 0.268 241 T C 1.905 176.555 174.700 -0.083 0.000 1.035 241 T CA 2.375 64.414 62.100 -0.102 0.000 1.151 241 T CB -0.332 68.487 68.868 -0.081 0.000 0.862 241 T HN 0.623 nan 8.240 nan 0.000 0.438 242 Q N 0.010 119.775 119.800 -0.059 0.000 2.170 242 Q HA 0.019 4.352 4.340 -0.011 0.000 0.203 242 Q C 2.503 178.469 176.000 -0.057 0.000 0.976 242 Q CA 1.388 57.162 55.803 -0.047 0.000 0.858 242 Q CB -0.242 28.477 28.738 -0.032 0.000 0.907 242 Q HN 0.549 nan 8.270 nan 0.000 0.433 243 L N -0.059 121.122 121.223 -0.070 0.000 2.131 243 L HA -0.087 4.246 4.340 -0.011 0.000 0.206 243 L C 2.173 178.998 176.870 -0.075 0.000 1.087 243 L CA 0.731 55.530 54.840 -0.069 0.000 0.767 243 L CB -0.214 41.826 42.059 -0.032 0.000 0.917 243 L HN 0.316 nan 8.230 nan 0.000 0.441 244 I N -3.991 116.504 120.570 -0.125 0.000 3.783 244 I HA 0.080 4.244 4.170 -0.011 0.000 0.310 244 I C 0.856 176.920 176.117 -0.088 0.000 1.274 244 I CA 0.076 61.302 61.300 -0.123 0.000 1.294 244 I CB -0.070 37.803 38.000 -0.211 0.000 1.051 244 I HN 0.051 nan 8.210 nan 0.000 0.435 245 Q N 2.448 122.202 119.800 -0.077 0.000 2.261 245 Q HA 0.601 4.934 4.340 -0.011 0.000 0.252 245 Q C 0.065 176.041 176.000 -0.040 0.000 0.915 245 Q CA -0.467 55.303 55.803 -0.055 0.000 0.915 245 Q CB 1.703 30.411 28.738 -0.051 0.000 1.204 245 Q HN 0.554 nan 8.270 nan 0.000 0.421 246 A N 2.883 125.684 122.820 -0.032 0.000 2.407 246 A HA 0.187 4.501 4.320 -0.011 0.000 0.248 246 A C -0.203 177.368 177.584 -0.021 0.000 1.082 246 A CA -0.394 51.629 52.037 -0.023 0.000 0.785 246 A CB 0.250 19.238 19.000 -0.019 0.000 1.020 246 A HN 0.793 nan 8.150 nan 0.000 0.489 251 E N 1.606 121.801 120.200 -0.008 0.000 2.344 251 E HA 0.421 4.764 4.350 -0.011 0.000 0.270 251 E C 0.254 176.848 176.600 -0.010 0.000 1.021 251 E CA 0.394 56.790 56.400 -0.006 0.000 0.887 251 E CB 1.304 30.998 29.700 -0.009 0.000 0.997 251 E HN 0.749 nan 8.360 nan 0.000 0.429 252 K N 0.893 121.290 120.400 -0.005 0.000 2.615 252 K HA 0.431 4.745 4.320 -0.011 0.000 0.291 252 K C -0.724 175.880 176.600 0.007 0.000 1.017 252 K CA -0.890 55.391 56.287 -0.010 0.000 0.882 252 K CB 0.674 33.162 32.500 -0.020 0.000 1.522 252 K HN 0.161 nan 8.250 nan 0.000 0.412 253 L N 2.503 123.733 121.223 0.012 0.000 2.380 253 L HA 0.184 4.517 4.340 -0.011 0.000 0.273 253 L C 0.624 177.520 176.870 0.042 0.000 1.138 253 L CA -0.471 54.400 54.840 0.051 0.000 0.832 253 L CB 1.169 43.285 42.059 0.095 0.000 1.124 253 L HN 0.904 nan 8.230 nan 0.000 0.454 254 S N 0.715 116.446 115.700 0.053 0.000 2.596 254 S HA 0.020 4.483 4.470 -0.011 0.000 0.260 254 S C 0.580 175.198 174.600 0.030 0.000 1.336 254 S CA -0.712 57.506 58.200 0.029 0.000 0.993 254 S CB 0.943 64.161 63.200 0.030 0.000 0.923 254 S HN 0.580 nan 8.310 nan 0.000 0.567 255 D N 1.222 121.620 120.400 -0.004 0.000 2.117 255 D HA -0.069 4.565 4.640 -0.011 0.000 0.197 255 D C 1.399 177.673 176.300 -0.044 0.000 0.987 255 D CA 1.732 55.733 54.000 0.002 0.000 0.829 255 D CB -0.672 40.107 40.800 -0.034 0.000 0.961 255 D HN 0.724 nan 8.370 nan 0.000 0.460 256 D N 0.745 121.053 120.400 -0.154 0.000 2.097 256 D HA -0.134 4.499 4.640 -0.011 0.000 0.195 256 D C 1.832 177.735 176.300 -0.662 0.000 0.989 256 D CA 0.909 54.638 54.000 -0.453 0.000 0.827 256 D CB -0.313 40.275 40.800 -0.353 0.000 0.966 256 D HN 0.315 nan 8.370 nan 0.000 0.456 257 E N -0.529 119.565 120.200 -0.177 0.000 2.118 257 E HA -0.174 4.169 4.350 -0.011 0.000 0.195 257 E C 1.735 178.420 176.600 0.142 0.000 0.992 257 E CA 0.499 56.954 56.400 0.092 0.000 0.804 257 E CB -0.195 29.614 29.700 0.182 0.000 0.741 257 E HN 0.270 nan 8.360 nan 0.000 0.458 258 F N 1.104 121.055 119.950 0.001 0.000 2.134 258 F HA -0.083 4.437 4.527 -0.011 0.000 0.299 258 F C 2.144 178.006 175.800 0.105 0.000 1.097 258 F CA 1.736 59.800 58.000 0.108 0.000 1.264 258 F CB -0.628 38.403 39.000 0.051 0.000 1.001 258 F HN -0.051 nan 8.300 nan 0.000 0.479 259 G N -0.119 108.589 108.800 -0.154 0.000 2.440 259 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.218 259 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.218 259 G C 1.537 176.348 174.900 -0.148 0.000 1.154 259 G CA 1.063 46.007 45.100 -0.259 0.000 0.767 259 G HN 0.362 nan 8.290 nan 0.000 0.552 260 F N 0.098 120.060 119.950 0.020 0.000 2.186 260 F HA 0.137 4.658 4.527 -0.011 0.000 0.299 260 F C 2.174 178.018 175.800 0.073 0.000 1.090 260 F CA -0.242 57.791 58.000 0.055 0.000 1.307 260 F CB -1.155 37.920 39.000 0.124 0.000 1.019 260 F HN 0.183 nan 8.300 nan 0.000 0.489 261 F N 0.858 120.863 119.950 0.092 0.000 2.095 261 F HA -0.186 4.334 4.527 -0.011 0.000 0.298 261 F C 2.184 177.954 175.800 -0.049 0.000 1.104 261 F CA 1.327 59.343 58.000 0.027 0.000 1.232 261 F CB -0.856 38.143 39.000 -0.003 0.000 0.987 261 F HN -0.193 nan 8.300 nan 0.000 0.475 262 V N -0.112 119.523 119.914 -0.465 0.000 2.343 262 V HA -0.287 3.826 4.120 -0.011 0.000 0.247 262 V C 2.492 178.451 176.094 -0.224 0.000 1.051 262 V CA 1.600 63.606 62.300 -0.490 0.000 1.036 262 V CB -0.903 30.671 31.823 -0.415 0.000 0.654 262 V HN 0.310 nan 8.190 nan 0.000 0.451 263 V N -0.401 119.460 119.914 -0.090 0.000 2.287 263 V HA -0.366 3.747 4.120 -0.011 0.000 0.248 263 V C 2.394 178.490 176.094 0.003 0.000 1.053 263 V CA 2.615 64.914 62.300 -0.002 0.000 1.027 263 V CB -0.675 31.195 31.823 0.077 0.000 0.646 263 V HN 0.597 nan 8.190 nan 0.000 0.447 264 M N -0.150 119.455 119.600 0.008 0.000 2.088 264 M HA -0.220 4.253 4.480 -0.011 0.000 0.256 264 M C 1.971 178.264 176.300 -0.012 0.000 1.071 264 M CA 2.091 57.408 55.300 0.028 0.000 1.097 264 M CB -0.643 32.008 32.600 0.084 0.000 1.315 264 M HN 0.213 nan 8.290 nan 0.000 0.406 265 L N -0.434 120.706 121.223 -0.138 0.000 2.042 265 L HA -0.209 4.125 4.340 -0.011 0.000 0.210 265 L C 2.582 179.445 176.870 -0.012 0.000 1.076 265 L CA 1.413 56.194 54.840 -0.099 0.000 0.749 265 L CB -1.319 40.600 42.059 -0.233 0.000 0.893 265 L HN 0.522 nan 8.230 nan 0.000 0.432 266 A N -0.047 122.766 122.820 -0.012 0.000 1.972 266 A HA -0.151 4.162 4.320 -0.011 0.000 0.219 266 A C 2.223 179.841 177.584 0.058 0.000 1.169 266 A CA 1.932 53.989 52.037 0.033 0.000 0.635 266 A CB -0.685 18.346 19.000 0.051 0.000 0.810 266 A HN 0.388 nan 8.150 nan 0.000 0.446 267 V N -3.860 116.102 119.914 0.079 0.000 2.878 267 V HA 0.329 4.442 4.120 -0.011 0.000 0.250 267 V C 2.221 178.421 176.094 0.177 0.000 1.075 267 V CA 1.402 63.786 62.300 0.139 0.000 1.096 267 V CB -0.555 31.363 31.823 0.159 0.000 0.724 267 V HN 0.426 nan 8.190 nan 0.000 0.467 268 A N 0.762 123.664 122.820 0.136 0.000 1.997 268 A HA 0.488 4.801 4.320 -0.011 0.000 0.212 268 A C 2.108 179.773 177.584 0.136 0.000 1.178 268 A CA 1.051 53.183 52.037 0.158 0.000 0.698 268 A CB -0.512 18.559 19.000 0.118 0.000 0.842 268 A HN 0.756 nan 8.150 nan 0.000 0.458 269 G N -1.028 107.834 108.800 0.102 0.000 3.596 269 G HA2 0.200 4.153 3.960 -0.011 0.000 0.274 269 G HA3 0.200 4.153 3.960 -0.011 0.000 0.274 269 G C 0.731 175.669 174.900 0.064 0.000 1.007 269 G CA 0.672 45.832 45.100 0.100 0.000 0.825 269 G HN 0.406 nan 8.290 nan 0.000 0.508 270 N N 0.850 119.574 118.700 0.040 0.000 2.648 270 N HA 0.019 4.752 4.740 -0.011 0.000 0.234 270 N C 1.682 177.181 175.510 -0.018 0.000 1.034 270 N CA 0.622 53.667 53.050 -0.008 0.000 1.205 270 N CB 0.015 38.490 38.487 -0.020 0.000 1.573 270 N HN 0.099 nan 8.380 nan 0.000 0.615 271 E N -0.337 119.845 120.200 -0.030 0.000 2.265 271 E HA -0.127 4.216 4.350 -0.011 0.000 0.196 271 E C 1.545 178.118 176.600 -0.045 0.000 0.996 271 E CA 1.525 57.889 56.400 -0.060 0.000 0.832 271 E CB -0.119 29.519 29.700 -0.103 0.000 0.756 271 E HN 0.680 nan 8.360 nan 0.000 0.491 272 T N -1.276 113.274 114.554 -0.006 0.000 2.643 272 T HA -0.171 4.172 4.350 -0.011 0.000 0.264 272 T C 2.113 176.828 174.700 0.024 0.000 1.045 272 T CA 1.748 63.852 62.100 0.006 0.000 1.155 272 T CB -0.814 68.093 68.868 0.065 0.000 0.863 272 T HN -0.019 nan 8.240 nan 0.000 0.420 273 T N 1.442 116.032 114.554 0.059 0.000 2.777 273 T HA -0.012 4.332 4.350 -0.011 0.000 0.266 273 T C 2.040 176.778 174.700 0.064 0.000 1.040 273 T CA 1.161 63.313 62.100 0.087 0.000 1.141 273 T CB -0.333 68.598 68.868 0.104 0.000 0.868 273 T HN 0.400 nan 8.240 nan 0.000 0.444 274 R N 1.383 121.897 120.500 0.024 0.000 2.096 274 R HA -0.153 4.180 4.340 -0.011 0.000 0.240 274 R C 2.012 178.338 176.300 0.043 0.000 1.139 274 R CA 1.743 57.852 56.100 0.015 0.000 0.952 274 R CB -0.307 29.978 30.300 -0.024 0.000 0.854 274 R HN 0.313 nan 8.270 nan 0.000 0.436 275 N N 0.307 119.013 118.700 0.010 0.000 2.331 275 N HA -0.122 4.611 4.740 -0.011 0.000 0.180 275 N C 1.816 177.342 175.510 0.026 0.000 1.019 275 N CA 1.473 54.521 53.050 -0.003 0.000 0.881 275 N CB -0.128 38.321 38.487 -0.063 0.000 0.972 275 N HN 0.384 nan 8.380 nan 0.000 0.435 276 S N 0.943 116.671 115.700 0.047 0.000 2.382 276 S HA -0.061 4.402 4.470 -0.011 0.000 0.228 276 S C 2.066 176.796 174.600 0.217 0.000 1.027 276 S CA 0.663 58.915 58.200 0.087 0.000 0.991 276 S CB -0.535 62.714 63.200 0.081 0.000 0.823 276 S HN 0.224 nan 8.310 nan 0.000 0.469 277 I N 1.744 122.466 120.570 0.253 0.000 2.233 277 I HA -0.124 4.039 4.170 -0.011 0.000 0.243 277 I C 2.853 179.215 176.117 0.408 0.000 1.093 277 I CA 1.517 63.032 61.300 0.358 0.000 1.380 277 I CB -0.979 37.099 38.000 0.131 0.000 1.067 277 I HN 0.320 nan 8.210 nan 0.000 0.413 278 T N 0.181 114.915 114.554 0.301 0.000 2.674 278 T HA -0.226 4.117 4.350 -0.011 0.000 0.265 278 T C 1.871 176.560 174.700 -0.019 0.000 1.039 278 T CA 1.399 63.648 62.100 0.248 0.000 1.150 278 T CB -0.316 68.663 68.868 0.185 0.000 0.864 278 T HN 0.389 nan 8.240 nan 0.000 0.427 279 Q N 0.219 120.001 119.800 -0.029 0.000 2.230 279 Q HA 0.043 4.376 4.340 -0.011 0.000 0.202 279 Q C 2.716 178.654 176.000 -0.105 0.000 0.963 279 Q CA 0.952 56.689 55.803 -0.109 0.000 0.866 279 Q CB -0.322 28.377 28.738 -0.064 0.000 0.931 279 Q HN 0.606 nan 8.270 nan 0.000 0.452 280 G N 1.011 109.807 108.800 -0.007 0.000 2.418 280 G HA2 -0.279 3.674 3.960 -0.011 0.000 0.217 280 G HA3 -0.279 3.674 3.960 -0.011 0.000 0.217 280 G C 1.372 176.139 174.900 -0.222 0.000 1.158 280 G CA 0.807 45.796 45.100 -0.186 0.000 0.771 280 G HN 0.209 nan 8.290 nan 0.000 0.545 281 M N 0.124 119.829 119.600 0.175 0.000 2.254 281 M HA 0.255 4.728 4.480 -0.011 0.000 0.265 281 M C 2.459 178.710 176.300 -0.082 0.000 1.066 281 M CA 1.094 56.475 55.300 0.135 0.000 1.123 281 M CB -0.314 32.259 32.600 -0.045 0.000 1.388 281 M HN 0.205 nan 8.290 nan 0.000 0.425 282 M N -0.756 118.632 119.600 -0.353 0.000 2.108 282 M HA -0.170 4.303 4.480 -0.011 0.000 0.261 282 M C 2.166 178.291 176.300 -0.292 0.000 1.066 282 M CA 1.841 56.860 55.300 -0.469 0.000 1.107 282 M CB -0.661 31.533 32.600 -0.677 0.000 1.356 282 M HN 0.427 nan 8.290 nan 0.000 0.406 283 A N 0.010 122.539 122.820 -0.485 0.000 1.902 283 A HA -0.141 4.173 4.320 -0.011 0.000 0.217 283 A C 1.843 179.063 177.584 -0.606 0.000 1.181 283 A CA 1.453 52.971 52.037 -0.865 0.000 0.623 283 A CB -0.933 16.680 19.000 -2.313 0.000 0.818 283 A HN 0.386 nan 8.150 nan 0.000 0.443 284 F N 0.341 120.039 119.950 -0.419 0.000 2.126 284 F HA -0.139 4.381 4.527 -0.011 0.000 0.299 284 F C 2.823 178.563 175.800 -0.100 0.000 1.096 284 F CA 0.736 58.653 58.000 -0.139 0.000 1.255 284 F CB -0.934 37.890 39.000 -0.293 0.000 0.997 284 F HN 0.263 nan 8.300 nan 0.000 0.479 285 A N -0.571 122.267 122.820 0.030 0.000 1.933 285 A HA -0.222 4.091 4.320 -0.011 0.000 0.218 285 A C 2.077 179.675 177.584 0.024 0.000 1.175 285 A CA 1.942 54.000 52.037 0.035 0.000 0.628 285 A CB -0.683 18.392 19.000 0.125 0.000 0.814 285 A HN 0.322 nan 8.150 nan 0.000 0.444 286 E N -0.396 119.782 120.200 -0.037 0.000 2.371 286 E HA -0.045 4.298 4.350 -0.011 0.000 0.194 286 E C -0.317 176.075 176.600 -0.345 0.000 1.012 286 E CA 0.608 56.904 56.400 -0.174 0.000 0.860 286 E CB -0.160 29.409 29.700 -0.218 0.000 0.811 286 E HN 0.734 nan 8.360 nan 0.000 0.502 287 H N -0.522 118.562 119.070 0.024 0.000 2.423 287 H HA 0.220 4.769 4.556 -0.011 0.000 0.237 287 H C -1.930 173.531 175.328 0.222 0.000 1.391 287 H CA -1.909 54.204 56.048 0.107 0.000 1.453 287 H CB 1.243 31.076 29.762 0.118 0.000 1.484 287 H HN 0.085 nan 8.280 nan 0.000 0.505 288 P HA -0.160 nan 4.420 nan 0.000 0.218 288 P C 0.717 178.202 177.300 0.307 0.000 1.149 288 P CA 1.079 64.357 63.100 0.296 0.000 0.817 288 P CB 0.633 32.450 31.700 0.196 0.000 0.785 289 D N -0.509 120.037 120.400 0.243 0.000 2.178 289 D HA -0.139 4.495 4.640 -0.011 0.000 0.201 289 D C 2.147 178.588 176.300 0.234 0.000 0.980 289 D CA 0.960 55.076 54.000 0.194 0.000 0.842 289 D CB -0.391 40.497 40.800 0.147 0.000 0.948 289 D HN 0.180 nan 8.370 nan 0.000 0.472 290 Q N -0.543 119.461 119.800 0.339 0.000 2.119 290 Q HA -0.116 4.217 4.340 -0.011 0.000 0.201 290 Q C 2.109 178.459 176.000 0.584 0.000 0.972 290 Q CA 0.614 56.666 55.803 0.413 0.000 0.847 290 Q CB -0.466 28.546 28.738 0.456 0.000 0.903 290 Q HN 0.582 nan 8.270 nan 0.000 0.433 291 W N 1.697 123.217 121.300 0.366 0.000 2.381 291 W HA -0.165 4.489 4.660 -0.010 0.000 0.301 291 W C 1.375 177.916 176.519 0.037 0.000 1.205 291 W CA 0.893 58.264 57.345 0.044 0.000 1.285 291 W CB 0.382 29.875 29.460 0.054 0.000 1.133 291 W HN 0.115 nan 8.180 nan 0.000 0.521 292 E N 0.943 121.183 120.200 0.067 0.000 2.070 292 E HA -0.273 4.070 4.350 -0.011 0.000 0.197 292 E C 2.005 178.550 176.600 -0.092 0.000 1.004 292 E CA 1.511 57.861 56.400 -0.084 0.000 0.805 292 E CB -1.124 28.583 29.700 0.012 0.000 0.744 292 E HN 0.319 nan 8.360 nan 0.000 0.451 293 L N 0.250 121.481 121.223 0.014 0.000 2.017 293 L HA -0.195 4.138 4.340 -0.011 0.000 0.208 293 L C 2.391 179.238 176.870 -0.038 0.000 1.073 293 L CA 1.651 56.493 54.840 0.002 0.000 0.745 293 L CB -0.894 41.200 42.059 0.057 0.000 0.894 293 L HN 0.122 nan 8.230 nan 0.000 0.432 294 Y N 0.567 120.827 120.300 -0.068 0.000 2.081 294 Y HA -0.320 4.224 4.550 -0.011 0.000 0.280 294 Y C 2.484 178.232 175.900 -0.254 0.000 1.163 294 Y CA 2.303 60.338 58.100 -0.108 0.000 1.135 294 Y CB -0.194 38.193 38.460 -0.123 0.000 0.970 294 Y HN 0.173 nan 8.280 nan 0.000 0.498 295 K N 0.030 120.181 120.400 -0.415 0.000 2.152 295 K HA -0.192 4.121 4.320 -0.011 0.000 0.206 295 K C 2.035 178.424 176.600 -0.351 0.000 1.048 295 K CA 1.736 57.728 56.287 -0.491 0.000 0.933 295 K CB -0.103 32.013 32.500 -0.639 0.000 0.721 295 K HN 0.383 nan 8.250 nan 0.000 0.447 296 K N 0.219 120.453 120.400 -0.277 0.000 1.991 296 K HA -0.083 4.230 4.320 -0.011 0.000 0.207 296 K C 2.031 178.507 176.600 -0.206 0.000 1.045 296 K CA 1.683 57.852 56.287 -0.197 0.000 0.937 296 K CB 0.107 32.526 32.500 -0.136 0.000 0.720 296 K HN 0.112 nan 8.250 nan 0.000 0.438 297 V N -2.210 117.563 119.914 -0.235 0.000 3.605 297 V HA 0.216 4.329 4.120 -0.011 0.000 0.284 297 V C -0.239 175.699 176.094 -0.259 0.000 1.386 297 V CA -0.570 61.613 62.300 -0.195 0.000 1.053 297 V CB -0.065 31.686 31.823 -0.119 0.000 0.857 297 V HN 0.226 nan 8.190 nan 0.000 0.436 298 R N -0.196 119.996 120.500 -0.513 0.000 3.158 298 R HA -0.114 4.219 4.340 -0.011 0.000 0.244 298 R C -2.151 174.020 176.300 -0.215 0.000 0.900 298 R CA 0.925 56.638 56.100 -0.646 0.000 0.618 298 R CB -2.765 27.311 30.300 -0.374 0.000 1.061 298 R HN 0.582 nan 8.270 nan 0.000 0.471 299 P HA 0.043 nan 4.420 nan 0.000 0.272 299 P C 0.921 178.266 177.300 0.074 0.000 1.223 299 P CA -0.275 62.824 63.100 -0.002 0.000 0.784 299 P CB 0.742 32.449 31.700 0.011 0.000 0.923 300 E N 1.491 121.726 120.200 0.059 0.000 2.209 300 E HA -0.157 4.187 4.350 -0.011 0.000 0.196 300 E C 1.102 177.759 176.600 0.094 0.000 0.993 300 E CA 2.020 58.468 56.400 0.080 0.000 0.819 300 E CB -0.341 29.392 29.700 0.056 0.000 0.745 300 E HN 0.568 nan 8.360 nan 0.000 0.477 301 T N -2.441 112.156 114.554 0.072 0.000 3.081 301 T HA 0.308 4.651 4.350 -0.011 0.000 0.255 301 T C 1.893 176.621 174.700 0.047 0.000 1.113 301 T CA 0.595 62.729 62.100 0.057 0.000 1.082 301 T CB 0.173 69.054 68.868 0.021 0.000 0.939 301 T HN 0.181 nan 8.240 nan 0.000 0.506 302 A N 2.170 125.046 122.820 0.093 0.000 1.858 302 A HA 0.261 4.574 4.320 -0.011 0.000 0.216 302 A C 2.808 180.416 177.584 0.039 0.000 1.190 302 A CA 1.768 53.857 52.037 0.086 0.000 0.617 302 A CB -1.473 17.722 19.000 0.326 0.000 0.827 302 A HN 0.668 nan 8.150 nan 0.000 0.443 303 A N -0.162 122.731 122.820 0.121 0.000 1.908 303 A HA -0.238 4.075 4.320 -0.011 0.000 0.218 303 A C 1.825 179.469 177.584 0.100 0.000 1.181 303 A CA 1.921 54.041 52.037 0.138 0.000 0.627 303 A CB -0.644 18.489 19.000 0.222 0.000 0.818 303 A HN 0.549 nan 8.150 nan 0.000 0.445 304 D N -1.163 119.309 120.400 0.120 0.000 2.183 304 D HA -0.106 4.527 4.640 -0.011 0.000 0.203 304 D C 1.910 178.134 176.300 -0.127 0.000 0.969 304 D CA 1.490 55.548 54.000 0.098 0.000 0.842 304 D CB -0.084 40.896 40.800 0.300 0.000 0.957 304 D HN 0.608 nan 8.370 nan 0.000 0.484 305 E N 1.127 121.263 120.200 -0.106 0.000 2.106 305 E HA -0.095 4.248 4.350 -0.011 0.000 0.192 305 E C 2.149 178.700 176.600 -0.082 0.000 0.984 305 E CA 0.551 56.840 56.400 -0.185 0.000 0.806 305 E CB -0.256 29.232 29.700 -0.353 0.000 0.750 305 E HN 0.245 nan 8.360 nan 0.000 0.458 306 I N -0.311 120.221 120.570 -0.064 0.000 2.163 306 I HA -0.285 3.878 4.170 -0.011 0.000 0.243 306 I C 2.155 178.244 176.117 -0.048 0.000 1.085 306 I CA 0.972 62.267 61.300 -0.008 0.000 1.347 306 I CB -0.239 37.699 38.000 -0.103 0.000 1.044 306 I HN 0.061 nan 8.210 nan 0.000 0.408 307 V N 0.594 120.397 119.914 -0.185 0.000 2.358 307 V HA -0.253 3.860 4.120 -0.011 0.000 0.246 307 V C 2.595 178.412 176.094 -0.462 0.000 1.047 307 V CA 1.844 63.923 62.300 -0.368 0.000 1.035 307 V CB -0.812 30.670 31.823 -0.568 0.000 0.658 307 V HN 0.408 nan 8.190 nan 0.000 0.452 308 R N -0.884 119.257 120.500 -0.598 0.000 2.073 308 R HA -0.227 4.106 4.340 -0.011 0.000 0.234 308 R C 2.339 178.520 176.300 -0.198 0.000 1.134 308 R CA 2.208 58.006 56.100 -0.504 0.000 0.952 308 R CB -0.389 29.585 30.300 -0.544 0.000 0.850 308 R HN 0.687 nan 8.270 nan 0.000 0.433 309 W N 0.869 122.039 121.300 -0.217 0.000 2.355 309 W HA -0.195 4.459 4.660 -0.011 0.000 0.309 309 W C 1.853 178.368 176.519 -0.006 0.000 1.206 309 W CA 1.845 59.191 57.345 0.001 0.000 1.284 309 W CB -0.246 29.226 29.460 0.021 0.000 1.145 309 W HN 0.294 nan 8.180 nan 0.000 0.502 310 A N 0.096 122.957 122.820 0.069 0.000 1.968 310 A HA -0.095 4.218 4.320 -0.011 0.000 0.217 310 A C 1.086 178.611 177.584 -0.099 0.000 1.169 310 A CA 1.751 53.769 52.037 -0.032 0.000 0.638 310 A CB -1.334 17.654 19.000 -0.020 0.000 0.812 310 A HN 0.199 nan 8.150 nan 0.000 0.446 311 T N 1.281 115.763 114.554 -0.121 0.000 3.078 311 T HA -0.117 4.227 4.350 -0.011 0.000 0.442 311 T C -1.455 173.167 174.700 -0.130 0.000 0.774 311 T CA 0.797 62.819 62.100 -0.130 0.000 2.261 311 T CB -1.018 67.820 68.868 -0.050 0.000 1.629 311 T HN 0.430 nan 8.240 nan 0.000 0.552 312 P HA -0.040 nan 4.420 nan 0.000 0.216 312 P C 0.610 177.806 177.300 -0.174 0.000 1.153 312 P CA 0.651 63.663 63.100 -0.145 0.000 0.858 312 P CB 0.185 31.813 31.700 -0.120 0.000 0.789 313 V N 0.525 120.338 119.914 -0.169 0.000 2.353 313 V HA 0.052 4.166 4.120 -0.011 0.000 0.264 313 V C 1.517 177.571 176.094 -0.067 0.000 1.049 313 V CA 0.428 62.621 62.300 -0.179 0.000 0.896 313 V CB 0.230 31.851 31.823 -0.335 0.000 1.025 313 V HN 0.080 nan 8.190 nan 0.000 0.475 314 T N 3.440 117.936 114.554 -0.096 0.000 2.746 314 T HA 0.055 4.399 4.350 -0.011 0.000 0.267 314 T C 0.691 175.385 174.700 -0.009 0.000 1.039 314 T CA 1.681 63.770 62.100 -0.019 0.000 1.142 314 T CB 0.105 68.914 68.868 -0.100 0.000 0.866 314 T HN 0.888 nan 8.240 nan 0.000 0.444 315 A N 0.000 122.722 122.820 -0.164 0.000 2.577 315 A HA 0.633 4.947 4.320 -0.011 0.000 0.297 315 A C -1.834 175.488 177.584 -0.436 0.000 1.060 315 A CA -0.756 50.995 52.037 -0.477 0.000 0.697 315 A CB 1.017 19.639 19.000 -0.630 0.000 1.281 315 A HN 0.102 nan 8.150 nan 0.000 0.402 316 F N 0.692 120.355 119.950 -0.479 0.000 2.593 316 F HA 0.652 5.173 4.527 -0.011 0.000 0.320 316 F C 0.497 176.006 175.800 -0.486 0.000 1.060 316 F CA -0.614 57.170 58.000 -0.359 0.000 0.940 316 F CB 2.407 41.336 39.000 -0.119 0.000 1.268 316 F HN 0.812 nan 8.300 nan 0.000 0.475 317 Q N 1.926 121.598 119.800 -0.212 0.000 2.333 317 Q HA 0.841 5.174 4.340 -0.011 0.000 0.266 317 Q C -1.071 174.799 176.000 -0.216 0.000 1.053 317 Q CA -1.138 54.482 55.803 -0.306 0.000 0.890 317 Q CB 2.620 31.111 28.738 -0.412 0.000 1.337 317 Q HN 0.458 nan 8.270 nan 0.000 0.474 318 R N -0.202 120.205 120.500 -0.155 0.000 2.799 318 R HA 0.579 4.913 4.340 -0.011 0.000 0.270 318 R C -1.168 175.151 176.300 0.032 0.000 1.010 318 R CA -0.813 55.261 56.100 -0.043 0.000 0.916 318 R CB 2.161 32.495 30.300 0.056 0.000 1.228 318 R HN 0.831 nan 8.270 nan 0.000 0.469 319 T N 0.630 115.233 114.554 0.081 0.000 2.792 319 T HA 0.486 4.829 4.350 -0.011 0.000 0.280 319 T C -0.209 174.564 174.700 0.121 0.000 0.990 319 T CA -0.638 61.527 62.100 0.109 0.000 0.960 319 T CB 1.757 70.659 68.868 0.056 0.000 0.939 319 T HN 0.625 nan 8.240 nan 0.000 0.439 320 A N 3.332 126.235 122.820 0.137 0.000 2.522 320 A HA 0.311 4.624 4.320 -0.011 0.000 0.256 320 A C 1.193 178.736 177.584 -0.069 0.000 1.086 320 A CA -0.158 51.836 52.037 -0.071 0.000 0.763 320 A CB -0.297 18.718 19.000 0.025 0.000 1.024 320 A HN 0.997 nan 8.150 nan 0.000 0.502 321 L N 1.809 122.943 121.223 -0.148 0.000 2.418 321 L HA 0.117 4.451 4.340 -0.011 0.000 0.218 321 L C 1.275 178.109 176.870 -0.060 0.000 1.125 321 L CA 0.685 55.481 54.840 -0.073 0.000 0.835 321 L CB -0.433 41.584 42.059 -0.071 0.000 0.953 321 L HN 0.945 nan 8.230 nan 0.000 0.454 322 R N -2.654 117.792 120.500 -0.090 0.000 2.752 322 R HA 0.355 4.688 4.340 -0.011 0.000 0.271 322 R C -1.443 174.845 176.300 -0.021 0.000 1.026 322 R CA -1.032 55.045 56.100 -0.038 0.000 0.901 322 R CB 0.540 30.823 30.300 -0.029 0.000 1.243 322 R HN -0.309 nan 8.270 nan 0.000 0.463 323 D N 0.655 121.063 120.400 0.013 0.000 2.488 323 D HA 0.074 4.707 4.640 -0.011 0.000 0.238 323 D C -1.144 175.199 176.300 0.071 0.000 1.138 323 D CA 0.992 55.014 54.000 0.037 0.000 0.873 323 D CB 0.311 41.120 40.800 0.016 0.000 1.183 323 D HN 0.414 nan 8.370 nan 0.000 0.458 324 Y N 0.261 120.522 120.300 -0.065 0.000 2.441 324 Y HA 0.163 4.706 4.550 -0.011 0.000 0.334 324 Y C -0.793 175.085 175.900 -0.036 0.000 1.061 324 Y CA -0.838 57.225 58.100 -0.061 0.000 1.032 324 Y CB 1.481 39.890 38.460 -0.086 0.000 1.266 324 Y HN 0.278 nan 8.280 nan 0.000 0.441 325 E N 5.813 125.795 120.200 -0.364 0.000 2.130 325 E HA 0.377 4.720 4.350 -0.011 0.000 0.284 325 E C -1.877 174.605 176.600 -0.198 0.000 1.018 325 E CA -0.653 55.607 56.400 -0.234 0.000 0.817 325 E CB 0.851 30.416 29.700 -0.226 0.000 1.078 325 E HN 0.576 nan 8.360 nan 0.000 0.396 326 L N 4.040 125.262 121.223 -0.001 0.000 2.342 326 L HA 0.255 4.588 4.340 -0.011 0.000 0.276 326 L C -0.448 176.412 176.870 -0.017 0.000 0.997 326 L CA -0.011 54.876 54.840 0.077 0.000 0.838 326 L CB 1.401 43.549 42.059 0.147 0.000 1.224 326 L HN 0.592 nan 8.230 nan 0.000 0.416 327 S N 4.050 119.744 115.700 -0.010 0.000 3.491 327 S HA -0.147 4.316 4.470 -0.011 0.000 0.371 327 S C 1.231 175.817 174.600 -0.025 0.000 0.980 327 S CA 1.279 59.472 58.200 -0.011 0.000 1.204 327 S CB -1.689 61.515 63.200 0.007 0.000 0.915 327 S HN 1.788 nan 8.310 nan 0.000 0.482 328 G N -2.051 106.722 108.800 -0.045 0.000 2.179 328 G HA2 -0.278 3.675 3.960 -0.011 0.000 0.260 328 G HA3 -0.278 3.675 3.960 -0.011 0.000 0.260 328 G C 0.108 174.969 174.900 -0.064 0.000 0.977 328 G CA 0.039 45.112 45.100 -0.045 0.000 0.641 328 G HN 1.119 nan 8.290 nan 0.000 0.533 329 V N 1.594 121.441 119.914 -0.112 0.000 2.472 329 V HA 0.478 4.592 4.120 -0.011 0.000 0.290 329 V C 0.129 176.085 176.094 -0.230 0.000 1.037 329 V CA -0.739 61.435 62.300 -0.210 0.000 0.908 329 V CB 1.832 33.431 31.823 -0.374 0.000 0.985 329 V HN 0.277 nan 8.190 nan 0.000 0.454 330 Q N 4.660 124.343 119.800 -0.195 0.000 2.490 330 Q HA 0.430 4.763 4.340 -0.011 0.000 0.226 330 Q C -0.361 175.567 176.000 -0.120 0.000 1.132 330 Q CA -0.003 55.731 55.803 -0.115 0.000 0.928 330 Q CB 0.923 29.634 28.738 -0.045 0.000 1.299 330 Q HN 0.607 nan 8.270 nan 0.000 0.528 331 I N 2.710 123.199 120.570 -0.134 0.000 2.496 331 I HA 0.069 4.232 4.170 -0.011 0.000 0.285 331 I C 0.588 176.780 176.117 0.125 0.000 1.080 331 I CA -0.035 61.245 61.300 -0.033 0.000 1.404 331 I CB 0.473 38.484 38.000 0.019 0.000 1.403 331 I HN -0.006 nan 8.210 nan 0.000 0.539 332 K N 5.988 126.520 120.400 0.221 0.000 2.138 332 K HA 0.287 4.600 4.320 -0.011 0.000 0.263 332 K C -0.325 176.359 176.600 0.140 0.000 0.965 332 K CA -1.039 55.337 56.287 0.148 0.000 0.868 332 K CB 1.328 33.900 32.500 0.121 0.000 1.083 332 K HN 0.435 nan 8.250 nan 0.000 0.443 333 K N 0.474 120.922 120.400 0.080 0.000 2.513 333 K HA -0.146 4.167 4.320 -0.011 0.000 0.275 333 K C 0.740 177.390 176.600 0.084 0.000 1.025 333 K CA 1.704 58.026 56.287 0.058 0.000 1.125 333 K CB -0.234 32.286 32.500 0.035 0.000 0.843 333 K HN 0.817 nan 8.250 nan 0.000 0.486 334 G N 2.627 111.479 108.800 0.086 0.000 2.225 334 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.254 334 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.254 334 G C -0.119 174.871 174.900 0.151 0.000 0.988 334 G CA 0.315 45.477 45.100 0.103 0.000 0.625 334 G HN 0.665 nan 8.290 nan 0.000 0.527 335 Q N 0.430 120.357 119.800 0.212 0.000 2.299 335 Q HA 0.548 4.881 4.340 -0.011 0.000 0.246 335 Q C 0.586 176.774 176.000 0.314 0.000 0.935 335 Q CA -0.320 55.674 55.803 0.319 0.000 0.887 335 Q CB 0.827 29.854 28.738 0.482 0.000 1.223 335 Q HN 0.420 nan 8.270 nan 0.000 0.439 336 R N 0.658 121.324 120.500 0.275 0.000 2.410 336 R HA 0.371 4.704 4.340 -0.011 0.000 0.288 336 R C -0.531 175.942 176.300 0.288 0.000 1.051 336 R CA -0.459 55.738 56.100 0.162 0.000 1.021 336 R CB 0.854 31.132 30.300 -0.038 0.000 1.032 336 R HN 0.446 nan 8.270 nan 0.000 0.481 337 V N -0.425 119.589 119.914 0.167 0.000 2.588 337 V HA 0.538 4.651 4.120 -0.011 0.000 0.304 337 V C -0.412 175.607 176.094 -0.125 0.000 1.042 337 V CA -0.897 61.494 62.300 0.152 0.000 0.877 337 V CB 1.980 33.846 31.823 0.070 0.000 0.996 337 V HN 0.382 nan 8.190 nan 0.000 0.425 338 V N 6.116 125.907 119.914 -0.205 0.000 2.347 338 V HA 0.425 4.538 4.120 -0.011 0.000 0.280 338 V C 0.339 176.045 176.094 -0.647 0.000 1.021 338 V CA -0.405 61.517 62.300 -0.631 0.000 0.847 338 V CB 1.493 32.611 31.823 -1.174 0.000 0.990 338 V HN 0.960 nan 8.190 nan 0.000 0.444 339 M N 5.713 124.920 119.600 -0.656 0.000 2.264 339 M HA 0.360 4.833 4.480 -0.011 0.000 0.340 339 M C -0.827 174.946 176.300 -0.878 0.000 1.420 339 M CA 0.095 55.014 55.300 -0.634 0.000 1.254 339 M CB -0.062 32.159 32.600 -0.631 0.000 1.575 339 M HN 0.455 nan 8.290 nan 0.000 0.452 340 F N 3.134 122.851 119.950 -0.387 0.000 2.566 340 F HA 0.147 4.668 4.527 -0.010 0.000 0.349 340 F C 0.548 176.123 175.800 -0.375 0.000 1.245 340 F CA -0.208 57.550 58.000 -0.404 0.000 1.169 340 F CB -0.406 38.348 39.000 -0.410 0.000 1.470 340 F HN 0.477 nan 8.300 nan 0.000 0.634 341 Y N 0.293 120.542 120.300 -0.084 0.000 2.241 341 Y HA -0.256 4.287 4.550 -0.011 0.000 0.286 341 Y C 2.464 178.310 175.900 -0.090 0.000 1.166 341 Y CA 1.082 59.137 58.100 -0.075 0.000 1.203 341 Y CB -0.560 37.843 38.460 -0.095 0.000 0.977 341 Y HN 0.348 nan 8.280 nan 0.000 0.529 342 R N 0.232 120.725 120.500 -0.011 0.000 2.115 342 R HA -0.103 4.230 4.340 -0.011 0.000 0.230 342 R C 2.401 178.548 176.300 -0.256 0.000 1.111 342 R CA 1.572 57.612 56.100 -0.100 0.000 0.976 342 R CB -0.805 29.468 30.300 -0.044 0.000 0.870 342 R HN 0.207 nan 8.270 nan 0.000 0.445 343 S N -0.641 114.718 115.700 -0.569 0.000 2.348 343 S HA 0.058 4.522 4.470 -0.011 0.000 0.219 343 S C 1.940 176.516 174.600 -0.040 0.000 1.033 343 S CA 0.914 58.867 58.200 -0.413 0.000 0.974 343 S CB -0.446 62.423 63.200 -0.552 0.000 0.868 343 S HN 0.485 nan 8.310 nan 0.000 0.459 344 A N 1.961 124.780 122.820 -0.002 0.000 1.933 344 A HA -0.078 4.235 4.320 -0.011 0.000 0.218 344 A C 1.844 179.527 177.584 0.165 0.000 1.175 344 A CA 1.726 53.827 52.037 0.107 0.000 0.628 344 A CB -0.813 18.267 19.000 0.133 0.000 0.814 344 A HN 0.599 nan 8.150 nan 0.000 0.444 345 N N -1.352 117.384 118.700 0.059 0.000 2.550 345 N HA 0.030 4.763 4.740 -0.011 0.000 0.186 345 N C -0.142 174.837 175.510 -0.884 0.000 1.110 345 N CA 0.706 53.580 53.050 -0.294 0.000 0.912 345 N CB -0.231 38.098 38.487 -0.263 0.000 0.968 345 N HN 0.536 nan 8.380 nan 0.000 0.448 346 F N -0.334 119.414 119.950 -0.337 0.000 2.805 346 F HA 0.177 4.698 4.527 -0.010 0.000 0.317 346 F C 0.422 176.148 175.800 -0.123 0.000 1.146 346 F CA -0.998 56.743 58.000 -0.431 0.000 1.265 346 F CB 0.472 39.098 39.000 -0.624 0.000 0.992 346 F HN -0.245 nan 8.300 nan 0.000 0.511 347 D N 1.478 122.012 120.400 0.223 0.000 2.346 347 D HA 0.006 4.639 4.640 -0.011 0.000 0.260 347 D C 1.019 177.453 176.300 0.223 0.000 1.252 347 D CA 0.411 54.547 54.000 0.225 0.000 0.895 347 D CB 1.007 41.934 40.800 0.211 0.000 1.097 347 D HN 0.291 nan 8.370 nan 0.000 0.489 348 E N 2.416 122.718 120.200 0.169 0.000 2.265 348 E HA -0.137 4.206 4.350 -0.011 0.000 0.196 348 E C 1.250 177.910 176.600 0.100 0.000 0.996 348 E CA 0.848 57.339 56.400 0.152 0.000 0.832 348 E CB 0.129 29.927 29.700 0.163 0.000 0.756 348 E HN 0.630 nan 8.360 nan 0.000 0.491 349 E N -0.294 119.948 120.200 0.070 0.000 2.358 349 E HA -0.037 4.306 4.350 -0.011 0.000 0.195 349 E C 1.242 177.820 176.600 -0.035 0.000 1.010 349 E CA 0.509 56.923 56.400 0.023 0.000 0.856 349 E CB 0.453 30.165 29.700 0.020 0.000 0.795 349 E HN 0.135 nan 8.360 nan 0.000 0.504 350 V N -0.255 119.611 119.914 -0.080 0.000 3.151 350 V HA 0.086 4.200 4.120 -0.011 0.000 0.241 350 V C 0.057 175.893 176.094 -0.431 0.000 1.173 350 V CA 0.450 62.562 62.300 -0.312 0.000 1.154 350 V CB 0.335 31.858 31.823 -0.499 0.000 0.898 350 V HN 0.021 nan 8.190 nan 0.000 0.473 351 F N 0.861 120.784 119.950 -0.045 0.000 2.426 351 F HA 0.530 5.050 4.527 -0.011 0.000 0.348 351 F C 0.300 176.076 175.800 -0.040 0.000 1.124 351 F CA -0.731 57.227 58.000 -0.069 0.000 1.008 351 F CB 1.276 40.187 39.000 -0.148 0.000 1.139 351 F HN -0.064 nan 8.300 nan 0.000 0.452 352 Q N 3.572 123.448 119.800 0.126 0.000 2.289 352 Q HA 0.057 4.390 4.340 -0.011 0.000 0.273 352 Q C -0.517 175.549 176.000 0.110 0.000 1.029 352 Q CA 0.187 56.047 55.803 0.094 0.000 0.896 352 Q CB 0.297 29.070 28.738 0.060 0.000 1.182 352 Q HN 0.606 nan 8.270 nan 0.000 0.385 353 D N 4.478 124.952 120.400 0.123 0.000 2.812 353 D HA -0.152 4.481 4.640 -0.011 0.000 0.237 353 D C -1.989 174.391 176.300 0.134 0.000 1.162 353 D CA 0.518 54.608 54.000 0.150 0.000 0.740 353 D CB -0.470 40.408 40.800 0.129 0.000 1.000 353 D HN 0.570 nan 8.370 nan 0.000 0.416 354 P HA -0.120 nan 4.420 nan 0.000 0.223 354 P C 1.330 178.554 177.300 -0.126 0.000 1.151 354 P CA 0.668 63.666 63.100 -0.169 0.000 0.787 354 P CB -0.040 31.477 31.700 -0.305 0.000 0.788 355 F N -0.092 120.075 119.950 0.362 0.000 2.731 355 F HA 0.134 4.655 4.527 -0.010 0.000 0.304 355 F C 0.894 177.025 175.800 0.552 0.000 1.133 355 F CA 0.402 58.685 58.000 0.472 0.000 1.380 355 F CB -0.801 38.369 39.000 0.283 0.000 1.079 355 F HN -0.249 nan 8.300 nan 0.000 0.550 356 T N 1.147 115.987 114.554 0.477 0.000 2.749 356 T HA 0.169 4.512 4.350 -0.011 0.000 0.287 356 T C -0.652 174.093 174.700 0.076 0.000 0.970 356 T CA -0.404 61.865 62.100 0.282 0.000 0.980 356 T CB 0.464 69.431 68.868 0.164 0.000 0.924 356 T HN -0.045 nan 8.240 nan 0.000 0.456 357 F N 5.000 124.559 119.950 -0.651 0.000 2.494 357 F HA 0.349 4.870 4.527 -0.011 0.000 0.369 357 F C 0.370 175.827 175.800 -0.572 0.000 1.098 357 F CA -0.925 56.417 58.000 -1.096 0.000 1.154 357 F CB 0.070 37.764 39.000 -2.176 0.000 1.103 357 F HN 0.402 nan 8.300 nan 0.000 0.549 358 N N 7.136 125.403 118.700 -0.722 0.000 2.623 358 N HA 0.140 4.873 4.740 -0.011 0.000 0.256 358 N C 0.666 175.837 175.510 -0.565 0.000 1.045 358 N CA -0.600 52.154 53.050 -0.493 0.000 0.863 358 N CB 0.424 38.777 38.487 -0.223 0.000 1.182 358 N HN 0.685 nan 8.380 nan 0.000 0.523 359 I N 0.217 120.437 120.570 -0.583 0.000 3.083 359 I HA 0.040 4.203 4.170 -0.011 0.000 0.273 359 I C 0.099 176.122 176.117 -0.157 0.000 1.297 359 I CA 0.944 62.009 61.300 -0.391 0.000 1.452 359 I CB 0.027 37.944 38.000 -0.138 0.000 1.078 359 I HN 0.335 nan 8.210 nan 0.000 0.484 360 L N 1.228 122.371 121.223 -0.134 0.000 2.818 360 L HA 0.323 4.656 4.340 -0.011 0.000 0.243 360 L C 0.943 177.779 176.870 -0.056 0.000 1.185 360 L CA -0.386 54.416 54.840 -0.063 0.000 0.988 360 L CB -0.273 41.762 42.059 -0.041 0.000 1.292 360 L HN 0.193 nan 8.230 nan 0.000 0.519 361 R N 2.077 122.524 120.500 -0.088 0.000 2.502 361 R HA -0.002 4.331 4.340 -0.011 0.000 0.292 361 R C -0.434 175.869 176.300 0.006 0.000 0.998 361 R CA 0.524 56.597 56.100 -0.046 0.000 1.056 361 R CB 0.170 30.433 30.300 -0.062 0.000 0.939 361 R HN 0.175 nan 8.270 nan 0.000 0.411 362 N N 4.278 122.988 118.700 0.016 0.000 2.493 362 N HA 0.327 5.060 4.740 -0.011 0.000 0.279 362 N C -2.679 172.839 175.510 0.014 0.000 1.082 362 N CA -1.209 51.854 53.050 0.022 0.000 0.963 362 N CB 1.361 39.855 38.487 0.011 0.000 1.627 362 N HN 0.407 nan 8.380 nan 0.000 0.499 363 P HA 0.315 nan 4.420 nan 0.000 0.274 363 P C -1.076 176.256 177.300 0.054 0.000 1.256 363 P CA -0.255 62.852 63.100 0.010 0.000 0.795 363 P CB 0.613 32.296 31.700 -0.027 0.000 1.038 364 N N 1.136 119.891 118.700 0.091 0.000 2.791 364 N HA 0.192 4.925 4.740 -0.011 0.000 0.265 364 N C -2.402 173.245 175.510 0.229 0.000 1.580 364 N CA -1.611 51.574 53.050 0.224 0.000 0.809 364 N CB 0.454 39.079 38.487 0.229 0.000 1.178 364 N HN 0.183 nan 8.380 nan 0.000 0.499 365 P HA 0.136 nan 4.420 nan 0.000 0.226 365 P C -0.414 176.978 177.300 0.153 0.000 1.758 365 P CA -0.224 62.891 63.100 0.025 0.000 0.896 365 P CB -0.922 30.710 31.700 -0.113 0.000 1.784 366 H N -1.101 118.136 119.070 0.279 0.000 2.671 366 H HA 0.274 4.824 4.556 -0.011 0.000 0.372 366 H C 0.685 176.104 175.328 0.151 0.000 1.227 366 H CA -0.855 55.348 56.048 0.257 0.000 1.426 366 H CB 0.683 30.478 29.762 0.055 0.000 1.480 366 H HN -0.094 nan 8.280 nan 0.000 0.611 367 V N 0.188 120.234 119.914 0.220 0.000 3.043 367 V HA 0.389 4.502 4.120 -0.011 0.000 0.357 367 V C 1.655 177.694 176.094 -0.091 0.000 1.372 367 V CA 0.178 62.536 62.300 0.097 0.000 1.214 367 V CB -0.084 31.855 31.823 0.192 0.000 1.224 367 V HN 0.993 nan 8.190 nan 0.000 0.507 368 G N 0.815 109.694 108.800 0.132 0.000 2.442 368 G HA2 -0.196 3.757 3.960 -0.011 0.000 0.219 368 G HA3 -0.196 3.757 3.960 -0.011 0.000 0.219 368 G C 0.842 175.474 174.900 -0.446 0.000 1.141 368 G CA 1.078 46.026 45.100 -0.254 0.000 0.763 368 G HN 0.578 nan 8.290 nan 0.000 0.554 369 F N 1.459 121.344 119.950 -0.107 0.000 2.645 369 F HA 0.453 4.974 4.527 -0.011 0.000 0.300 369 F C 1.482 177.030 175.800 -0.421 0.000 1.115 369 F CA -0.133 57.687 58.000 -0.301 0.000 1.355 369 F CB 0.041 38.824 39.000 -0.362 0.000 1.026 369 F HN 0.379 nan 8.300 nan 0.000 0.536 370 G N -0.118 108.514 108.800 -0.280 0.000 2.756 370 G HA2 0.100 4.053 3.960 -0.011 0.000 0.678 370 G HA3 0.100 4.053 3.960 -0.011 0.000 0.678 370 G C 0.155 175.158 174.900 0.172 0.000 1.349 370 G CA -0.856 44.154 45.100 -0.150 0.000 0.847 370 G HN 0.577 nan 8.290 nan 0.000 0.548 371 G N -0.298 108.654 108.800 0.254 0.000 2.467 371 G HA2 0.675 4.628 3.960 -0.011 0.000 0.257 371 G HA3 0.675 4.628 3.960 -0.011 0.000 0.257 371 G C 0.901 175.964 174.900 0.272 0.000 1.227 371 G CA 1.033 46.273 45.100 0.233 0.000 0.835 371 G HN 2.011 nan 8.290 nan 0.000 0.556 372 T N -0.996 113.634 114.554 0.127 0.000 2.946 372 T HA 0.523 4.867 4.350 -0.011 0.000 0.311 372 T C 0.771 175.508 174.700 0.062 0.000 1.063 372 T CA 0.384 62.479 62.100 -0.008 0.000 1.139 372 T CB 1.122 69.902 68.868 -0.147 0.000 0.994 372 T HN 1.949 nan 8.240 nan 0.000 0.547 373 G N 0.582 109.424 108.800 0.071 0.000 2.356 373 G HA2 0.520 4.473 3.960 -0.011 0.000 0.288 373 G HA3 0.520 4.473 3.960 -0.011 0.000 0.288 373 G C 0.541 175.494 174.900 0.089 0.000 1.302 373 G CA -0.291 44.852 45.100 0.072 0.000 0.887 373 G HN 1.031 nan 8.290 nan 0.000 0.521 374 A N -1.070 121.771 122.820 0.035 0.000 1.978 374 A HA -0.017 4.296 4.320 -0.011 0.000 0.220 374 A C 1.593 179.128 177.584 -0.082 0.000 1.170 374 A CA 2.313 54.323 52.037 -0.045 0.000 0.636 374 A CB -0.598 18.284 19.000 -0.197 0.000 0.810 374 A HN 0.679 nan 8.150 nan 0.000 0.448 375 H N -3.405 115.696 119.070 0.052 0.000 2.586 375 H HA 0.094 4.644 4.556 -0.011 0.000 0.273 375 H C -0.306 175.085 175.328 0.106 0.000 0.997 375 H CA -0.433 55.644 56.048 0.048 0.000 1.177 375 H CB -0.220 29.499 29.762 -0.071 0.000 1.471 375 H HN 0.589 nan 8.280 nan 0.000 0.538 376 Y N 2.027 122.399 120.300 0.119 0.000 2.895 376 Y HA -0.153 4.391 4.550 -0.011 0.000 0.334 376 Y C 0.701 176.632 175.900 0.053 0.000 1.261 376 Y CA -0.423 57.727 58.100 0.084 0.000 1.560 376 Y CB 0.190 38.676 38.460 0.043 0.000 1.253 376 Y HN 0.225 nan 8.280 nan 0.000 0.582 377 C N 9.159 128.087 119.300 -0.620 0.000 2.255 377 C HA -0.115 4.338 4.460 -0.011 0.000 0.401 377 C C 1.983 176.761 174.990 -0.354 0.000 1.529 377 C CA 0.226 59.003 59.018 -0.401 0.000 1.418 377 C CB -2.206 25.318 27.740 -0.361 0.000 2.522 377 C HN 1.058 nan 8.230 nan 0.000 0.616 378 I N 4.619 125.029 120.570 -0.268 0.000 2.830 378 I HA 0.062 4.225 4.170 -0.011 0.000 0.263 378 I C 1.983 177.801 176.117 -0.498 0.000 1.230 378 I CA 1.597 62.681 61.300 -0.360 0.000 1.480 378 I CB -0.028 37.671 38.000 -0.502 0.000 1.095 378 I HN 0.907 nan 8.210 nan 0.000 0.455 379 G N -0.564 107.987 108.800 -0.415 0.000 3.284 379 G HA2 0.193 4.146 3.960 -0.011 0.000 0.236 379 G HA3 0.193 4.146 3.960 -0.011 0.000 0.236 379 G C 1.464 176.264 174.900 -0.167 0.000 1.158 379 G CA 0.453 45.456 45.100 -0.163 0.000 0.774 379 G HN 0.432 nan 8.290 nan 0.000 0.545 380 A N 1.568 124.132 122.820 -0.428 0.000 1.908 380 A HA -0.123 4.190 4.320 -0.011 0.000 0.218 380 A C 2.261 179.586 177.584 -0.433 0.000 1.181 380 A CA 1.684 53.155 52.037 -0.943 0.000 0.627 380 A CB -0.296 17.963 19.000 -1.235 0.000 0.818 380 A HN 0.323 nan 8.150 nan 0.000 0.445 381 N N -0.473 118.137 118.700 -0.150 0.000 2.244 381 N HA -0.093 4.640 4.740 -0.011 0.000 0.183 381 N C 1.531 177.086 175.510 0.075 0.000 1.016 381 N CA 1.208 54.259 53.050 0.003 0.000 0.866 381 N CB -0.446 38.072 38.487 0.053 0.000 0.980 381 N HN 0.415 nan 8.380 nan 0.000 0.430 382 L N 0.941 122.227 121.223 0.106 0.000 2.056 382 L HA 0.037 4.370 4.340 -0.011 0.000 0.207 382 L C 2.007 178.965 176.870 0.147 0.000 1.078 382 L CA 1.400 56.331 54.840 0.153 0.000 0.749 382 L CB -0.946 41.249 42.059 0.226 0.000 0.901 382 L HN 0.096 nan 8.230 nan 0.000 0.433 383 A N -0.256 122.644 122.820 0.135 0.000 1.858 383 A HA -0.222 4.091 4.320 -0.011 0.000 0.216 383 A C 2.414 180.148 177.584 0.250 0.000 1.190 383 A CA 1.805 53.970 52.037 0.212 0.000 0.617 383 A CB -0.589 18.607 19.000 0.327 0.000 0.827 383 A HN 0.477 nan 8.150 nan 0.000 0.443 384 R N -1.354 119.291 120.500 0.242 0.000 2.103 384 R HA -0.201 4.133 4.340 -0.011 0.000 0.242 384 R C 2.365 178.801 176.300 0.226 0.000 1.142 384 R CA 1.905 58.158 56.100 0.256 0.000 0.960 384 R CB -0.473 29.957 30.300 0.217 0.000 0.858 384 R HN 0.710 nan 8.270 nan 0.000 0.439 385 M N 0.315 120.030 119.600 0.191 0.000 2.086 385 M HA -0.178 4.296 4.480 -0.011 0.000 0.261 385 M C 1.769 178.179 176.300 0.184 0.000 1.067 385 M CA 1.978 57.393 55.300 0.191 0.000 1.116 385 M CB -0.125 32.581 32.600 0.177 0.000 1.348 385 M HN 0.066 nan 8.290 nan 0.000 0.407 386 T N 1.286 115.940 114.554 0.166 0.000 2.720 386 T HA -0.171 4.172 4.350 -0.011 0.000 0.268 386 T C 1.698 176.505 174.700 0.178 0.000 1.037 386 T CA 1.950 64.134 62.100 0.139 0.000 1.144 386 T CB -0.549 68.392 68.868 0.121 0.000 0.864 386 T HN 0.428 nan 8.240 nan 0.000 0.444 387 I N 1.358 122.079 120.570 0.252 0.000 2.142 387 I HA -0.187 3.977 4.170 -0.011 0.000 0.240 387 I C 2.529 178.928 176.117 0.470 0.000 1.078 387 I CA 1.017 62.546 61.300 0.382 0.000 1.343 387 I CB -0.387 37.844 38.000 0.385 0.000 1.046 387 I HN 0.174 nan 8.210 nan 0.000 0.405 388 N N 0.920 119.842 118.700 0.370 0.000 2.120 388 N HA -0.138 4.595 4.740 -0.011 0.000 0.188 388 N C 1.972 177.688 175.510 0.343 0.000 1.024 388 N CA 1.339 54.619 53.050 0.383 0.000 0.852 388 N CB -0.422 38.245 38.487 0.298 0.000 1.003 388 N HN 0.312 nan 8.380 nan 0.000 0.424 389 L N 0.053 121.419 121.223 0.239 0.000 2.017 389 L HA -0.131 4.203 4.340 -0.011 0.000 0.208 389 L C 2.228 179.187 176.870 0.149 0.000 1.073 389 L CA 0.694 55.630 54.840 0.159 0.000 0.745 389 L CB -0.318 41.781 42.059 0.068 0.000 0.894 389 L HN 0.082 nan 8.230 nan 0.000 0.432 390 I N -0.705 119.934 120.570 0.115 0.000 2.252 390 I HA -0.242 3.921 4.170 -0.011 0.000 0.245 390 I C 2.133 178.254 176.117 0.007 0.000 1.102 390 I CA 1.519 62.814 61.300 -0.007 0.000 1.385 390 I CB -0.244 37.678 38.000 -0.131 0.000 1.064 390 I HN -0.004 nan 8.210 nan 0.000 0.414 391 F N 0.517 120.609 119.950 0.238 0.000 2.234 391 F HA -0.161 4.359 4.527 -0.012 0.000 0.299 391 F C 2.414 178.463 175.800 0.414 0.000 1.087 391 F CA 1.156 59.332 58.000 0.294 0.000 1.340 391 F CB -0.640 38.469 39.000 0.182 0.000 1.031 391 F HN 0.139 nan 8.300 nan 0.000 0.500 392 N N 0.443 119.458 118.700 0.525 0.000 2.069 392 N HA -0.184 4.549 4.740 -0.011 0.000 0.191 392 N C 2.053 177.733 175.510 0.282 0.000 1.031 392 N CA 1.461 54.738 53.050 0.378 0.000 0.852 392 N CB -0.480 38.163 38.487 0.260 0.000 1.018 392 N HN 0.284 nan 8.380 nan 0.000 0.423 393 A N 0.921 123.886 122.820 0.242 0.000 1.898 393 A HA -0.055 4.259 4.320 -0.011 0.000 0.216 393 A C 2.566 180.322 177.584 0.286 0.000 1.181 393 A CA 1.076 53.262 52.037 0.247 0.000 0.620 393 A CB -0.688 18.401 19.000 0.148 0.000 0.819 393 A HN 0.103 nan 8.150 nan 0.000 0.442 394 V N -0.049 120.020 119.914 0.258 0.000 2.295 394 V HA -0.264 3.849 4.120 -0.011 0.000 0.246 394 V C 3.062 179.431 176.094 0.458 0.000 1.049 394 V CA 1.968 64.465 62.300 0.328 0.000 1.024 394 V CB -1.265 30.742 31.823 0.307 0.000 0.648 394 V HN 0.609 nan 8.190 nan 0.000 0.447 395 A N -0.177 122.933 122.820 0.484 0.000 1.933 395 A HA -0.255 4.058 4.320 -0.011 0.000 0.218 395 A C 1.988 179.630 177.584 0.096 0.000 1.175 395 A CA 2.100 54.272 52.037 0.224 0.000 0.628 395 A CB -0.585 18.471 19.000 0.094 0.000 0.814 395 A HN 0.551 nan 8.150 nan 0.000 0.444 396 D N -1.196 119.258 120.400 0.090 0.000 2.097 396 D HA -0.087 4.546 4.640 -0.011 0.000 0.197 396 D C 1.685 177.884 176.300 -0.169 0.000 0.984 396 D CA 1.295 55.244 54.000 -0.085 0.000 0.826 396 D CB -0.338 40.371 40.800 -0.152 0.000 0.973 396 D HN 0.628 nan 8.370 nan 0.000 0.460 397 H N -1.278 117.841 119.070 0.082 0.000 2.582 397 H HA 0.279 4.828 4.556 -0.011 0.000 0.269 397 H C 0.553 175.933 175.328 0.087 0.000 0.962 397 H CA 0.432 56.515 56.048 0.058 0.000 1.230 397 H CB 0.900 30.673 29.762 0.019 0.000 1.445 397 H HN 0.131 nan 8.280 nan 0.000 0.528 398 M N 1.348 121.100 119.600 0.253 0.000 3.568 398 M HA 0.202 4.676 4.480 -0.011 0.000 0.386 398 M C -2.237 174.276 176.300 0.354 0.000 1.765 398 M CA -1.304 54.157 55.300 0.268 0.000 0.568 398 M CB 1.914 34.679 32.600 0.275 0.000 1.428 398 M HN -0.154 nan 8.290 nan 0.000 0.493 399 P HA -0.091 nan 4.420 nan 0.000 0.225 399 P C -0.031 177.515 177.300 0.411 0.000 1.148 399 P CA 1.313 64.586 63.100 0.289 0.000 0.779 399 P CB 0.212 31.953 31.700 0.068 0.000 0.780 400 D N -0.129 120.450 120.400 0.299 0.000 2.501 400 D HA 0.108 4.741 4.640 -0.011 0.000 0.226 400 D C 0.741 177.162 176.300 0.201 0.000 1.198 400 D CA -0.351 53.796 54.000 0.244 0.000 0.830 400 D CB -0.086 40.801 40.800 0.146 0.000 1.014 400 D HN 0.165 nan 8.370 nan 0.000 0.496 401 L N -0.233 121.126 121.223 0.226 0.000 2.485 401 L HA 0.264 4.597 4.340 -0.011 0.000 0.275 401 L C -0.249 176.614 176.870 -0.012 0.000 1.207 401 L CA 0.070 54.972 54.840 0.103 0.000 0.855 401 L CB 0.226 42.377 42.059 0.153 0.000 1.114 401 L HN -0.235 nan 8.230 nan 0.000 0.485 402 K N 3.842 124.187 120.400 -0.092 0.000 2.469 402 K HA 0.594 4.907 4.320 -0.011 0.000 0.254 402 K C -2.645 173.802 176.600 -0.255 0.000 0.939 402 K CA -1.740 54.473 56.287 -0.124 0.000 0.812 402 K CB 2.030 34.497 32.500 -0.055 0.000 1.301 402 K HN 0.477 nan 8.250 nan 0.000 0.433 403 P HA 0.131 nan 4.420 nan 0.000 0.272 403 P C -0.076 177.097 177.300 -0.212 0.000 1.223 403 P CA -0.016 62.876 63.100 -0.348 0.000 0.784 403 P CB 0.756 32.443 31.700 -0.022 0.000 0.923 404 I N -0.173 120.251 120.570 -0.243 0.000 2.810 404 I HA -0.013 4.150 4.170 -0.011 0.000 0.262 404 I C 1.197 177.278 176.117 -0.059 0.000 1.131 404 I CA 0.945 62.161 61.300 -0.141 0.000 1.453 404 I CB 0.157 38.058 38.000 -0.165 0.000 1.161 404 I HN 0.455 nan 8.210 nan 0.000 0.444 405 S N -0.116 115.570 115.700 -0.024 0.000 2.776 405 S HA 0.748 5.212 4.470 -0.011 0.000 0.292 405 S C -0.549 174.168 174.600 0.195 0.000 1.187 405 S CA -0.849 57.386 58.200 0.059 0.000 0.834 405 S CB 1.503 64.722 63.200 0.032 0.000 1.199 405 S HN 0.085 nan 8.310 nan 0.000 0.514 406 A N 1.329 124.246 122.820 0.162 0.000 2.371 406 A HA 0.697 5.010 4.320 -0.011 0.000 0.257 406 A C -2.583 175.127 177.584 0.210 0.000 1.089 406 A CA -1.319 50.817 52.037 0.164 0.000 0.794 406 A CB -1.083 17.956 19.000 0.065 0.000 1.029 406 A HN 0.619 nan 8.150 nan 0.000 0.488 407 P HA 0.182 nan 4.420 nan 0.000 0.269 407 P C -0.675 176.646 177.300 0.035 0.000 1.209 407 P CA 0.109 63.201 63.100 -0.015 0.000 0.776 407 P CB 0.423 31.904 31.700 -0.365 0.000 0.876 408 E N 2.267 122.521 120.200 0.089 0.000 2.109 408 E HA 0.262 4.605 4.350 -0.011 0.000 0.278 408 E C -0.110 176.509 176.600 0.032 0.000 0.954 408 E CA -0.563 55.884 56.400 0.078 0.000 0.779 408 E CB 1.075 30.871 29.700 0.161 0.000 1.093 408 E HN 0.264 nan 8.360 nan 0.000 0.401 409 R N 1.884 122.388 120.500 0.005 0.000 2.459 409 R HA 0.290 4.623 4.340 -0.011 0.000 0.281 409 R C -0.251 176.054 176.300 0.007 0.000 1.050 409 R CA -0.896 55.198 56.100 -0.011 0.000 1.055 409 R CB 0.800 31.090 30.300 -0.016 0.000 1.045 409 R HN 0.330 nan 8.270 nan 0.000 0.495 410 L N 2.190 123.412 121.223 -0.002 0.000 2.349 410 L HA 0.170 4.503 4.340 -0.011 0.000 0.275 410 L C 0.294 177.171 176.870 0.011 0.000 1.115 410 L CA 0.184 55.032 54.840 0.014 0.000 0.820 410 L CB 0.672 42.716 42.059 -0.024 0.000 1.135 410 L HN 0.447 nan 8.230 nan 0.000 0.445 411 R N 3.637 124.155 120.500 0.030 0.000 2.441 411 R HA 0.313 4.646 4.340 -0.011 0.000 0.300 411 R C -0.923 175.381 176.300 0.008 0.000 1.284 411 R CA 0.158 56.279 56.100 0.034 0.000 1.069 411 R CB -0.104 30.219 30.300 0.038 0.000 1.087 411 R HN 0.744 nan 8.270 nan 0.000 0.519 412 S N 1.486 117.163 115.700 -0.037 0.000 2.536 412 S HA 0.427 4.890 4.470 -0.011 0.000 0.271 412 S C 0.413 174.915 174.600 -0.164 0.000 1.134 412 S CA -0.514 57.599 58.200 -0.145 0.000 0.897 412 S CB 1.757 64.733 63.200 -0.373 0.000 1.094 412 S HN 0.595 nan 8.310 nan 0.000 0.473 413 G N 2.262 111.006 108.800 -0.093 0.000 3.042 413 G HA2 0.204 4.158 3.960 -0.011 0.000 0.212 413 G HA3 0.204 4.158 3.960 -0.011 0.000 0.212 413 G C 0.760 175.562 174.900 -0.164 0.000 1.166 413 G CA 0.327 45.379 45.100 -0.081 0.000 0.767 413 G HN 0.836 nan 8.290 nan 0.000 0.546 414 W N -1.569 119.523 121.300 -0.347 0.000 3.330 414 W HA 0.431 5.084 4.660 -0.011 0.000 0.194 414 W C -0.901 175.424 176.519 -0.323 0.000 1.041 414 W CA -0.425 56.717 57.345 -0.340 0.000 1.399 414 W CB 0.063 29.362 29.460 -0.268 0.000 0.694 414 W HN -0.081 nan 8.180 nan 0.000 0.832 415 L N 4.117 124.649 121.223 -1.152 0.000 2.292 415 L HA 0.350 4.683 4.340 -0.011 0.000 0.284 415 L C -0.171 176.377 176.870 -0.537 0.000 1.065 415 L CA -0.243 54.022 54.840 -0.958 0.000 0.806 415 L CB 1.051 42.381 42.059 -1.214 0.000 1.175 415 L HN -0.041 nan 8.230 nan 0.000 0.431 416 N N 3.263 121.752 118.700 -0.350 0.000 2.602 416 N HA 0.461 5.194 4.740 -0.011 0.000 0.238 416 N C -0.494 174.911 175.510 -0.174 0.000 1.084 416 N CA -0.083 52.844 53.050 -0.205 0.000 0.952 416 N CB 0.661 39.069 38.487 -0.130 0.000 1.244 416 N HN 0.701 nan 8.380 nan 0.000 0.512 417 G N 2.305 111.010 108.800 -0.159 0.000 2.448 417 G HA2 0.604 4.558 3.960 -0.011 0.000 0.324 417 G HA3 0.604 4.558 3.960 -0.011 0.000 0.324 417 G C -0.874 173.975 174.900 -0.085 0.000 1.203 417 G CA -0.528 44.492 45.100 -0.132 0.000 0.954 417 G HN 0.444 nan 8.290 nan 0.000 0.480 418 I N 1.760 122.287 120.570 -0.072 0.000 2.382 418 I HA 0.285 4.449 4.170 -0.011 0.000 0.286 418 I C 0.768 176.858 176.117 -0.044 0.000 1.002 418 I CA -0.691 60.578 61.300 -0.052 0.000 1.135 418 I CB 1.650 39.611 38.000 -0.065 0.000 1.288 418 I HN 0.643 nan 8.210 nan 0.000 0.448 419 K N 4.406 124.769 120.400 -0.061 0.000 2.076 419 K HA 0.066 4.379 4.320 -0.011 0.000 0.204 419 K C 0.016 176.310 176.600 -0.510 0.000 1.051 419 K CA 0.946 57.097 56.287 -0.226 0.000 0.949 419 K CB 0.232 32.639 32.500 -0.155 0.000 0.726 419 K HN 0.543 nan 8.250 nan 0.000 0.443 420 H N -2.368 116.796 119.070 0.155 0.000 3.046 420 H HA 0.200 4.749 4.556 -0.012 0.000 0.361 420 H C -1.784 173.720 175.328 0.292 0.000 1.235 420 H CA -0.829 55.335 56.048 0.195 0.000 1.146 420 H CB 1.640 31.485 29.762 0.139 0.000 1.859 420 H HN 0.057 nan 8.280 nan 0.000 0.548 421 W N 2.683 124.105 121.300 0.203 0.000 3.473 421 W HA 0.220 4.873 4.660 -0.012 0.000 0.324 421 W C -1.264 175.312 176.519 0.095 0.000 1.099 421 W CA -0.508 56.904 57.345 0.112 0.000 1.277 421 W CB 1.109 30.613 29.460 0.073 0.000 1.216 421 W HN 0.499 nan 8.180 nan 0.000 0.423 422 Q N 4.035 123.803 119.800 -0.053 0.000 2.288 422 Q HA 0.597 4.930 4.340 -0.011 0.000 0.258 422 Q C -0.607 175.079 176.000 -0.523 0.000 0.957 422 Q CA -0.131 55.544 55.803 -0.213 0.000 0.919 422 Q CB 1.198 29.871 28.738 -0.109 0.000 1.185 422 Q HN 0.456 nan 8.270 nan 0.000 0.408 423 V N 0.494 120.062 119.914 -0.576 0.000 3.007 423 V HA 0.620 4.733 4.120 -0.011 0.000 0.311 423 V C -1.164 174.526 176.094 -0.672 0.000 1.120 423 V CA -1.173 60.702 62.300 -0.709 0.000 0.980 423 V CB 2.242 33.544 31.823 -0.869 0.000 1.033 423 V HN 0.740 nan 8.190 nan 0.000 0.429 424 D N 1.790 121.905 120.400 -0.475 0.000 2.396 424 D HA 0.379 5.012 4.640 -0.011 0.000 0.225 424 D C 0.194 176.349 176.300 -0.241 0.000 1.121 424 D CA -0.226 53.575 54.000 -0.332 0.000 0.853 424 D CB 0.978 41.673 40.800 -0.175 0.000 1.043 424 D HN 0.551 nan 8.370 nan 0.000 0.500 425 Y N 1.619 121.908 120.300 -0.019 0.000 2.373 425 Y HA -0.018 4.526 4.550 -0.011 0.000 0.293 425 Y C 1.825 177.752 175.900 0.045 0.000 1.129 425 Y CA 0.719 58.833 58.100 0.023 0.000 1.226 425 Y CB -0.623 37.857 38.460 0.033 0.000 1.000 425 Y HN 0.364 nan 8.280 nan 0.000 0.549 426 T N 0.000 114.648 114.554 0.157 0.000 3.816 426 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 426 T CA 0.000 62.170 62.100 0.116 0.000 1.349 426 T CB 0.000 68.918 68.868 0.084 0.000 0.612 426 T HN 0.000 nan 8.240 nan 0.000 0.658