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 2z9u_1_B DATA FIRST_RESID 2 DATA SEQUENCE MRYPEHADPV ITLTAGPVNA YPEVLRGLGR TVLYDYDPAF QLLYEKVVDK DATA SEQUENCE AQKAMRLSNK PVILHGEPVL GLEAAAASLI SPDDVVLNLA SGVYGKGFGY DATA SEQUENCE WAKRYSPHLL EIEVPYNEAI DPQAVADMLK AHPEITVVSV CHHDTPSGTI DATA SEQUENCE NPIDAIGALV SAHGAYLIVD AVSSFGGMKT HPEDCKADIY VTGPNKCLGA DATA SEQUENCE PPGLTMMGVS ERAWAKMKAN PLAPRASMLS IVDWENAWSR DKPFPFTPSV DATA SEQUENCE SEINGLDVAL DLYLNEGPEA VWARHALTAK AMRAGVTAMG LSVWAASDSI DATA SEQUENCE ASPTTTAVRT PDGVDEKALR QAARARYGVV FSSGRGETLG KLTRIGHMGP DATA SEQUENCE TAQPIYAIAA LTALGGAMNA AGRKLAIGKG IEAALAVIDA DA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.185 176.300 -0.191 0.000 1.140 2 M CA 0.000 55.207 55.300 -0.155 0.000 0.988 2 M CB 0.000 32.478 32.600 -0.204 0.000 1.302 3 R N 1.812 122.163 120.500 -0.248 0.000 2.698 3 R HA 0.508 4.848 4.340 -0.002 0.000 0.275 3 R C -2.574 173.541 176.300 -0.308 0.000 1.001 3 R CA -0.479 55.495 56.100 -0.210 0.000 0.896 3 R CB 1.144 31.377 30.300 -0.111 0.000 1.218 3 R HN 0.903 nan 8.270 nan 0.000 0.462 4 Y N 2.558 122.796 120.300 -0.103 0.000 2.367 4 Y HA 0.361 4.910 4.550 -0.001 0.000 0.342 4 Y C -1.658 174.160 175.900 -0.136 0.000 0.979 4 Y CA -1.943 56.089 58.100 -0.113 0.000 1.161 4 Y CB 1.228 39.622 38.460 -0.110 0.000 1.155 4 Y HN 0.394 nan 8.280 nan 0.000 0.503 5 P HA 0.020 nan 4.420 nan 0.000 0.267 5 P C 0.280 177.463 177.300 -0.194 0.000 1.200 5 P CA 0.057 63.044 63.100 -0.188 0.000 0.772 5 P CB 0.868 32.276 31.700 -0.487 0.000 0.855 6 E N 1.023 121.161 120.200 -0.104 0.000 2.150 6 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 6 E C 1.647 178.216 176.600 -0.052 0.000 0.985 6 E CA 0.905 57.274 56.400 -0.051 0.000 0.814 6 E CB -0.252 29.452 29.700 0.006 0.000 0.752 6 E HN 0.686 nan 8.360 nan 0.000 0.466 7 H N -0.046 119.029 119.070 0.008 0.000 2.470 7 H HA 0.263 4.819 4.556 -0.001 0.000 0.289 7 H C 0.711 176.045 175.328 0.010 0.000 1.033 7 H CA 0.504 56.555 56.048 0.005 0.000 1.331 7 H CB -0.018 29.745 29.762 0.003 0.000 1.414 7 H HN -0.034 nan 8.280 nan 0.000 0.545 8 A N 1.786 124.328 122.820 -0.464 0.000 2.340 8 A HA 0.140 4.459 4.320 -0.002 0.000 0.268 8 A C -0.448 177.082 177.584 -0.090 0.000 1.100 8 A CA -0.480 51.423 52.037 -0.222 0.000 0.803 8 A CB 0.352 19.183 19.000 -0.282 0.000 1.043 8 A HN 0.275 nan 8.150 nan 0.000 0.488 9 D N 2.005 122.384 120.400 -0.034 0.000 2.449 9 D HA 0.286 4.925 4.640 -0.002 0.000 0.236 9 D C -1.553 174.715 176.300 -0.054 0.000 1.149 9 D CA -0.102 53.877 54.000 -0.034 0.000 0.878 9 D CB 0.351 41.142 40.800 -0.015 0.000 1.198 9 D HN 0.408 nan 8.370 nan 0.000 0.446 10 P HA 0.119 nan 4.420 nan 0.000 0.282 10 P C 0.438 177.625 177.300 -0.189 0.000 1.287 10 P CA -0.515 62.473 63.100 -0.186 0.000 0.792 10 P CB 0.946 32.529 31.700 -0.195 0.000 1.163 11 V N -0.525 119.213 119.914 -0.293 0.000 2.374 11 V HA 0.054 4.174 4.120 -0.002 0.000 0.241 11 V C 1.167 177.177 176.094 -0.142 0.000 1.034 11 V CA 1.266 63.450 62.300 -0.193 0.000 1.037 11 V CB -0.470 31.217 31.823 -0.227 0.000 0.682 11 V HN 0.379 nan 8.190 nan 0.000 0.463 12 I N -0.331 120.130 120.570 -0.182 0.000 2.534 12 I HA 0.315 4.484 4.170 -0.002 0.000 0.288 12 I C -0.762 175.230 176.117 -0.208 0.000 1.077 12 I CA -0.231 60.966 61.300 -0.172 0.000 1.051 12 I CB 2.029 39.951 38.000 -0.130 0.000 1.234 12 I HN -0.098 nan 8.210 nan 0.000 0.425 13 T N 7.174 121.610 114.554 -0.195 0.000 2.747 13 T HA 0.418 4.767 4.350 -0.002 0.000 0.301 13 T C 0.517 175.117 174.700 -0.166 0.000 0.952 13 T CA -0.111 61.884 62.100 -0.174 0.000 0.983 13 T CB 0.307 69.091 68.868 -0.139 0.000 0.930 13 T HN 0.390 nan 8.240 nan 0.000 0.494 14 L N 4.021 125.173 121.223 -0.119 0.000 3.141 14 L HA 0.218 4.557 4.340 -0.002 0.000 0.263 14 L C 1.374 178.298 176.870 0.089 0.000 1.312 14 L CA -0.521 54.315 54.840 -0.007 0.000 1.012 14 L CB -0.246 41.889 42.059 0.126 0.000 1.408 14 L HN 0.678 nan 8.230 nan 0.000 0.559 15 T N -3.174 111.387 114.554 0.011 0.000 2.770 15 T HA 0.413 4.762 4.350 -0.002 0.000 0.281 15 T C 1.034 175.719 174.700 -0.024 0.000 0.981 15 T CA -0.159 61.954 62.100 0.022 0.000 0.955 15 T CB 1.934 70.797 68.868 -0.009 0.000 1.060 15 T HN 0.175 nan 8.240 nan 0.000 0.531 16 A N -0.012 122.792 122.820 -0.027 0.000 2.412 16 A HA 0.628 4.947 4.320 -0.002 0.000 0.253 16 A C 1.144 178.707 177.584 -0.035 0.000 1.334 16 A CA 0.048 52.062 52.037 -0.037 0.000 0.929 16 A CB -1.528 17.450 19.000 -0.037 0.000 0.983 16 A HN 2.030 nan 8.150 nan 0.000 0.508 17 G N -0.124 108.654 108.800 -0.036 0.000 2.911 17 G HA2 0.087 4.046 3.960 -0.002 0.000 0.686 17 G HA3 0.087 4.046 3.960 -0.002 0.000 0.686 17 G C -2.857 172.025 174.900 -0.029 0.000 1.136 17 G CA -0.837 44.241 45.100 -0.037 0.000 0.764 17 G HN 0.233 nan 8.290 nan 0.000 0.626 18 P HA 0.443 nan 4.420 nan 0.000 0.267 18 P C 0.614 177.882 177.300 -0.054 0.000 1.200 18 P CA -0.096 62.981 63.100 -0.037 0.000 0.772 18 P CB 1.032 32.714 31.700 -0.029 0.000 0.855 19 V N -0.282 119.589 119.914 -0.072 0.000 3.177 19 V HA 0.453 4.572 4.120 -0.002 0.000 0.319 19 V C 0.175 176.209 176.094 -0.101 0.000 1.125 19 V CA -1.253 60.986 62.300 -0.102 0.000 1.029 19 V CB 1.413 33.154 31.823 -0.136 0.000 1.119 19 V HN 0.506 nan 8.190 nan 0.000 0.452 20 N N 0.784 119.415 118.700 -0.115 0.000 2.458 20 N HA 0.366 5.105 4.740 -0.002 0.000 0.258 20 N C 0.242 175.688 175.510 -0.106 0.000 1.219 20 N CA 0.172 53.167 53.050 -0.092 0.000 0.902 20 N CB 0.991 39.426 38.487 -0.086 0.000 1.076 20 N HN 1.151 nan 8.380 nan 0.000 0.455 21 A N 3.210 125.996 122.820 -0.057 0.000 2.406 21 A HA 0.092 4.411 4.320 -0.002 0.000 0.243 21 A C -0.607 176.967 177.584 -0.017 0.000 1.082 21 A CA -0.130 51.883 52.037 -0.041 0.000 0.786 21 A CB 0.022 19.038 19.000 0.028 0.000 1.029 21 A HN 0.710 nan 8.150 nan 0.000 0.495 22 Y N 1.382 121.698 120.300 0.028 0.000 2.805 22 Y HA 0.034 4.583 4.550 -0.002 0.000 0.337 22 Y C -1.031 174.888 175.900 0.032 0.000 1.252 22 Y CA -0.300 57.821 58.100 0.035 0.000 1.515 22 Y CB -0.087 38.402 38.460 0.048 0.000 1.305 22 Y HN 0.535 nan 8.280 nan 0.000 0.600 23 P HA -0.210 nan 4.420 nan 0.000 0.216 23 P C 0.841 178.206 177.300 0.109 0.000 1.150 23 P CA 1.819 64.993 63.100 0.123 0.000 0.843 23 P CB 0.353 32.117 31.700 0.106 0.000 0.787 24 E N -0.555 119.715 120.200 0.116 0.000 2.110 24 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 24 E C 2.072 178.723 176.600 0.084 0.000 0.988 24 E CA 0.925 57.369 56.400 0.074 0.000 0.804 24 E CB -1.108 28.610 29.700 0.031 0.000 0.745 24 E HN 0.058 nan 8.360 nan 0.000 0.458 25 V N 0.836 120.826 119.914 0.126 0.000 2.358 25 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 25 V C 2.203 178.351 176.094 0.091 0.000 1.047 25 V CA 1.362 63.734 62.300 0.119 0.000 1.035 25 V CB -0.492 31.431 31.823 0.166 0.000 0.658 25 V HN 0.259 nan 8.190 nan 0.000 0.452 26 L N -0.425 120.850 121.223 0.087 0.000 2.081 26 L HA -0.225 4.115 4.340 -0.002 0.000 0.212 26 L C 2.811 179.715 176.870 0.057 0.000 1.080 26 L CA 1.796 56.674 54.840 0.063 0.000 0.754 26 L CB -0.607 41.484 42.059 0.055 0.000 0.893 26 L HN 0.278 nan 8.230 nan 0.000 0.433 27 R N -0.369 120.167 120.500 0.059 0.000 2.073 27 R HA -0.051 4.288 4.340 -0.002 0.000 0.229 27 R C 2.418 178.751 176.300 0.054 0.000 1.120 27 R CA 1.057 57.188 56.100 0.052 0.000 0.967 27 R CB -0.660 29.669 30.300 0.048 0.000 0.862 27 R HN 0.411 nan 8.270 nan 0.000 0.436 28 G N 1.568 110.403 108.800 0.060 0.000 2.442 28 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.219 28 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.219 28 G C 1.433 176.373 174.900 0.067 0.000 1.141 28 G CA 0.499 45.637 45.100 0.063 0.000 0.763 28 G HN 0.146 nan 8.290 nan 0.000 0.554 29 L N 0.581 121.843 121.223 0.065 0.000 2.261 29 L HA -0.003 4.336 4.340 -0.002 0.000 0.216 29 L C 2.654 179.559 176.870 0.058 0.000 1.114 29 L CA 0.854 55.731 54.840 0.063 0.000 0.777 29 L CB -0.116 41.977 42.059 0.056 0.000 0.910 29 L HN 0.341 nan 8.230 nan 0.000 0.440 30 G N -0.961 107.871 108.800 0.054 0.000 3.337 30 G HA2 0.106 4.065 3.960 -0.002 0.000 0.246 30 G HA3 0.106 4.065 3.960 -0.002 0.000 0.246 30 G C 0.565 175.496 174.900 0.052 0.000 1.131 30 G CA -0.503 44.627 45.100 0.049 0.000 0.773 30 G HN 0.150 nan 8.290 nan 0.000 0.544 31 R N 0.696 121.233 120.500 0.061 0.000 2.734 31 R HA 0.221 4.560 4.340 -0.002 0.000 0.266 31 R C 0.321 176.662 176.300 0.069 0.000 1.044 31 R CA -0.021 56.119 56.100 0.067 0.000 1.128 31 R CB 0.137 30.485 30.300 0.080 0.000 1.010 31 R HN 0.051 nan 8.270 nan 0.000 0.461 32 T N 1.708 116.303 114.554 0.068 0.000 2.777 32 T HA -0.059 4.290 4.350 -0.002 0.000 0.273 32 T C 0.047 174.792 174.700 0.075 0.000 1.016 32 T CA 0.123 62.264 62.100 0.068 0.000 1.156 32 T CB 0.049 68.962 68.868 0.074 0.000 1.019 32 T HN 0.165 nan 8.240 nan 0.000 0.503 33 V N 6.537 126.481 119.914 0.050 0.000 2.353 33 V HA 0.244 4.363 4.120 -0.002 0.000 0.264 33 V C 0.584 176.687 176.094 0.014 0.000 1.049 33 V CA -0.440 61.873 62.300 0.023 0.000 0.896 33 V CB 0.241 32.066 31.823 0.003 0.000 1.025 33 V HN 0.657 nan 8.190 nan 0.000 0.475 34 L N 4.484 125.709 121.223 0.003 0.000 2.421 34 L HA 0.423 4.763 4.340 -0.002 0.000 0.263 34 L C 0.140 176.972 176.870 -0.063 0.000 1.122 34 L CA -0.657 54.201 54.840 0.030 0.000 0.804 34 L CB 0.646 42.794 42.059 0.149 0.000 1.150 34 L HN 0.575 nan 8.230 nan 0.000 0.457 35 Y N 1.908 122.160 120.300 -0.079 0.000 2.717 35 Y HA -0.146 4.404 4.550 -0.002 0.000 0.330 35 Y C 1.354 177.172 175.900 -0.136 0.000 1.217 35 Y CA -0.528 57.530 58.100 -0.070 0.000 1.506 35 Y CB 0.752 39.233 38.460 0.036 0.000 1.268 35 Y HN 0.776 nan 8.280 nan 0.000 0.561 36 D N 3.705 123.808 120.400 -0.495 0.000 2.312 36 D HA -0.222 4.417 4.640 -0.002 0.000 0.211 36 D C 0.560 176.567 176.300 -0.489 0.000 0.964 36 D CA 1.200 54.818 54.000 -0.637 0.000 0.877 36 D CB -0.430 39.929 40.800 -0.735 0.000 0.924 36 D HN 0.696 nan 8.370 nan 0.000 0.515 37 Y N 0.658 120.444 120.300 -0.856 0.000 2.468 37 Y HA 0.141 4.690 4.550 -0.002 0.000 0.268 37 Y C 0.717 176.468 175.900 -0.249 0.000 1.177 37 Y CA -0.723 57.042 58.100 -0.559 0.000 1.265 37 Y CB 0.095 38.181 38.460 -0.623 0.000 1.103 37 Y HN -0.097 nan 8.280 nan 0.000 0.522 38 D N 2.498 122.897 120.400 -0.003 0.000 2.425 38 D HA -0.020 4.619 4.640 -0.002 0.000 0.247 38 D C -1.574 174.832 176.300 0.176 0.000 1.147 38 D CA -1.368 52.764 54.000 0.220 0.000 0.879 38 D CB 1.687 42.653 40.800 0.275 0.000 1.179 38 D HN 0.073 nan 8.370 nan 0.000 0.456 39 P HA -0.182 nan 4.420 nan 0.000 0.216 39 P C 0.981 178.345 177.300 0.106 0.000 1.150 39 P CA 1.200 64.362 63.100 0.103 0.000 0.843 39 P CB 0.123 31.873 31.700 0.084 0.000 0.787 40 A N -1.015 121.885 122.820 0.133 0.000 1.930 40 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 40 A C 2.136 179.812 177.584 0.153 0.000 1.175 40 A CA 0.992 53.105 52.037 0.126 0.000 0.627 40 A CB -1.680 17.399 19.000 0.131 0.000 0.815 40 A HN 0.153 nan 8.150 nan 0.000 0.443 41 F N 0.331 120.329 119.950 0.080 0.000 2.163 41 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 41 F C 2.567 178.450 175.800 0.139 0.000 1.094 41 F CA 1.721 59.778 58.000 0.095 0.000 1.290 41 F CB -0.038 38.994 39.000 0.053 0.000 1.017 41 F HN 0.173 nan 8.300 nan 0.000 0.483 42 Q N 0.098 119.975 119.800 0.128 0.000 2.135 42 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 42 Q C 2.240 178.243 176.000 0.006 0.000 0.981 42 Q CA 1.617 57.446 55.803 0.042 0.000 0.856 42 Q CB -0.753 27.987 28.738 0.004 0.000 0.902 42 Q HN 0.464 nan 8.270 nan 0.000 0.425 43 L N 0.261 121.489 121.223 0.008 0.000 2.068 43 L HA -0.092 4.247 4.340 -0.002 0.000 0.204 43 L C 2.218 179.081 176.870 -0.012 0.000 1.076 43 L CA 1.088 55.938 54.840 0.017 0.000 0.753 43 L CB -0.753 41.324 42.059 0.030 0.000 0.910 43 L HN 0.158 nan 8.230 nan 0.000 0.439 44 L N -1.255 119.925 121.223 -0.072 0.000 2.013 44 L HA -0.293 4.046 4.340 -0.002 0.000 0.212 44 L C 2.415 179.187 176.870 -0.164 0.000 1.073 44 L CA 2.121 56.887 54.840 -0.124 0.000 0.753 44 L CB -0.864 41.094 42.059 -0.169 0.000 0.890 44 L HN 0.434 nan 8.230 nan 0.000 0.432 45 Y N 0.310 120.372 120.300 -0.397 0.000 2.145 45 Y HA -0.294 4.255 4.550 -0.002 0.000 0.286 45 Y C 2.678 178.577 175.900 -0.001 0.000 1.145 45 Y CA 2.216 60.165 58.100 -0.251 0.000 1.148 45 Y CB -0.178 38.161 38.460 -0.201 0.000 0.981 45 Y HN 0.460 nan 8.280 nan 0.000 0.507 46 E N 0.151 120.461 120.200 0.184 0.000 2.085 46 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 46 E C 2.033 178.692 176.600 0.099 0.000 0.994 46 E CA 1.593 58.127 56.400 0.223 0.000 0.801 46 E CB -0.076 29.765 29.700 0.234 0.000 0.743 46 E HN 0.475 nan 8.360 nan 0.000 0.453 47 K N 0.011 120.430 120.400 0.032 0.000 2.057 47 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 47 K C 2.183 178.765 176.600 -0.031 0.000 1.049 47 K CA 1.328 57.617 56.287 0.004 0.000 0.931 47 K CB -0.023 32.475 32.500 -0.003 0.000 0.714 47 K HN 0.069 nan 8.250 nan 0.000 0.440 48 V N 1.151 121.013 119.914 -0.087 0.000 2.427 48 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 48 V C 2.262 178.283 176.094 -0.121 0.000 1.051 48 V CA 1.391 63.618 62.300 -0.122 0.000 1.048 48 V CB -0.230 31.472 31.823 -0.202 0.000 0.666 48 V HN 0.078 nan 8.190 nan 0.000 0.456 49 V N 0.135 119.968 119.914 -0.134 0.000 2.358 49 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 49 V C 2.246 178.309 176.094 -0.051 0.000 1.047 49 V CA 2.070 64.326 62.300 -0.073 0.000 1.035 49 V CB -0.704 31.139 31.823 0.033 0.000 0.658 49 V HN 0.537 nan 8.190 nan 0.000 0.452 50 D N 0.145 120.524 120.400 -0.036 0.000 2.117 50 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 50 D C 2.249 178.539 176.300 -0.017 0.000 0.987 50 D CA 1.172 55.148 54.000 -0.040 0.000 0.829 50 D CB -0.214 40.574 40.800 -0.020 0.000 0.961 50 D HN 0.414 nan 8.370 nan 0.000 0.460 51 K N 0.525 120.922 120.400 -0.005 0.000 2.057 51 K HA -0.065 4.254 4.320 -0.002 0.000 0.207 51 K C 2.132 178.762 176.600 0.051 0.000 1.049 51 K CA 1.227 57.530 56.287 0.026 0.000 0.931 51 K CB -0.114 32.402 32.500 0.027 0.000 0.714 51 K HN 0.039 nan 8.250 nan 0.000 0.440 52 A N 1.299 124.128 122.820 0.016 0.000 1.933 52 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 52 A C 2.139 179.734 177.584 0.018 0.000 1.175 52 A CA 1.465 53.512 52.037 0.017 0.000 0.628 52 A CB -0.507 18.469 19.000 -0.040 0.000 0.814 52 A HN 0.364 nan 8.150 nan 0.000 0.444 53 Q N -0.245 119.548 119.800 -0.011 0.000 2.050 53 Q HA -0.243 4.096 4.340 -0.002 0.000 0.202 53 Q C 2.187 178.200 176.000 0.023 0.000 0.980 53 Q CA 2.092 57.882 55.803 -0.023 0.000 0.840 53 Q CB -0.175 28.522 28.738 -0.068 0.000 0.898 53 Q HN 0.695 nan 8.270 nan 0.000 0.424 54 K N -0.311 120.113 120.400 0.039 0.000 2.032 54 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 54 K C 1.944 178.640 176.600 0.161 0.000 1.048 54 K CA 1.338 57.665 56.287 0.068 0.000 0.927 54 K CB -0.274 32.258 32.500 0.053 0.000 0.712 54 K HN 0.258 nan 8.250 nan 0.000 0.441 55 A N 0.844 123.809 122.820 0.242 0.000 1.972 55 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 55 A C 1.912 179.883 177.584 0.645 0.000 1.169 55 A CA 1.646 53.969 52.037 0.476 0.000 0.635 55 A CB -0.383 18.924 19.000 0.511 0.000 0.810 55 A HN 0.407 nan 8.150 nan 0.000 0.446 56 M N -1.552 118.270 119.600 0.369 0.000 2.561 56 M HA 0.161 4.640 4.480 -0.002 0.000 0.238 56 M C 0.170 176.624 176.300 0.256 0.000 1.131 56 M CA 0.062 55.539 55.300 0.296 0.000 1.046 56 M CB 0.198 32.727 32.600 -0.118 0.000 1.532 56 M HN 0.307 nan 8.290 nan 0.000 0.497 57 R N 0.698 121.303 120.500 0.175 0.000 3.516 57 R HA -0.157 4.182 4.340 -0.002 0.000 0.271 57 R C -0.860 175.424 176.300 -0.026 0.000 1.098 57 R CA 0.310 56.414 56.100 0.006 0.000 0.732 57 R CB -2.473 27.712 30.300 -0.193 0.000 1.152 57 R HN 0.413 nan 8.270 nan 0.000 0.455 58 L N 0.408 121.620 121.223 -0.019 0.000 2.326 58 L HA 0.101 4.440 4.340 -0.002 0.000 0.278 58 L C 1.831 178.674 176.870 -0.046 0.000 1.092 58 L CA 0.305 55.118 54.840 -0.045 0.000 0.810 58 L CB 1.568 43.594 42.059 -0.054 0.000 1.153 58 L HN 0.244 nan 8.230 nan 0.000 0.439 59 S N 1.346 117.021 115.700 -0.042 0.000 2.453 59 S HA -0.051 4.418 4.470 -0.002 0.000 0.231 59 S C 0.456 175.030 174.600 -0.044 0.000 1.005 59 S CA 0.341 58.519 58.200 -0.038 0.000 0.949 59 S CB -0.527 62.658 63.200 -0.025 0.000 0.774 59 S HN 0.859 nan 8.310 nan 0.000 0.510 60 N N -0.249 118.429 118.700 -0.038 0.000 2.701 60 N HA 0.384 5.123 4.740 -0.002 0.000 0.290 60 N C -1.465 173.996 175.510 -0.082 0.000 1.338 60 N CA -1.249 51.769 53.050 -0.053 0.000 0.799 60 N CB 0.884 39.386 38.487 0.025 0.000 1.491 60 N HN -0.279 nan 8.380 nan 0.000 0.540 61 K N 1.252 121.564 120.400 -0.147 0.000 2.368 61 K HA 0.264 4.583 4.320 -0.002 0.000 0.282 61 K C -2.201 174.398 176.600 -0.000 0.000 1.035 61 K CA -1.243 54.930 56.287 -0.190 0.000 0.973 61 K CB 0.701 32.911 32.500 -0.484 0.000 0.957 61 K HN 0.513 nan 8.250 nan 0.000 0.474 62 P HA 0.135 nan 4.420 nan 0.000 0.277 62 P C -0.382 176.989 177.300 0.119 0.000 1.240 62 P CA -0.499 62.623 63.100 0.036 0.000 0.798 62 P CB 0.734 32.416 31.700 -0.030 0.000 0.979 63 V N 3.791 123.798 119.914 0.154 0.000 2.407 63 V HA 0.261 4.380 4.120 -0.002 0.000 0.278 63 V C 0.730 176.880 176.094 0.094 0.000 1.037 63 V CA -0.509 61.931 62.300 0.234 0.000 0.900 63 V CB 0.741 32.737 31.823 0.289 0.000 0.983 63 V HN 0.371 nan 8.190 nan 0.000 0.459 64 I N 6.104 126.741 120.570 0.112 0.000 2.331 64 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 64 I C -0.297 175.680 176.117 -0.234 0.000 0.998 64 I CA -0.097 61.156 61.300 -0.079 0.000 1.267 64 I CB 1.046 38.977 38.000 -0.116 0.000 1.386 64 I HN 0.362 nan 8.210 nan 0.000 0.476 65 L N 5.777 126.772 121.223 -0.380 0.000 2.334 65 L HA 0.424 4.763 4.340 -0.002 0.000 0.273 65 L C 0.177 176.732 176.870 -0.526 0.000 1.013 65 L CA -0.806 53.728 54.840 -0.510 0.000 0.816 65 L CB 1.369 43.246 42.059 -0.303 0.000 1.278 65 L HN 0.548 nan 8.230 nan 0.000 0.431 66 H N 1.773 120.650 119.070 -0.321 0.000 2.540 66 H HA 0.389 4.944 4.556 -0.002 0.000 0.264 66 H C 0.050 175.399 175.328 0.035 0.000 1.427 66 H CA -0.090 55.903 56.048 -0.092 0.000 1.103 66 H CB 0.761 30.487 29.762 -0.059 0.000 1.572 66 H HN 0.751 nan 8.280 nan 0.000 0.511 67 G N 0.775 109.574 108.800 -0.001 0.000 2.692 67 G HA2 0.278 4.238 3.960 -0.002 0.000 0.291 67 G HA3 0.278 4.238 3.960 -0.002 0.000 0.291 67 G C -0.731 174.155 174.900 -0.024 0.000 1.423 67 G CA -0.965 44.146 45.100 0.019 0.000 0.843 67 G HN 0.289 nan 8.290 nan 0.000 0.486 68 E N 0.344 120.543 120.200 -0.003 0.000 2.408 68 E HA 0.349 4.699 4.350 -0.002 0.000 0.259 68 E C -1.854 174.737 176.600 -0.014 0.000 1.110 68 E CA -1.034 55.359 56.400 -0.011 0.000 0.929 68 E CB 1.079 30.784 29.700 0.008 0.000 0.971 68 E HN 0.107 nan 8.360 nan 0.000 0.438 69 P HA -0.158 nan 4.420 nan 0.000 0.226 69 P C 1.216 178.521 177.300 0.008 0.000 1.146 69 P CA 1.247 64.325 63.100 -0.036 0.000 0.773 69 P CB -0.190 31.472 31.700 -0.063 0.000 0.772 70 V N -2.722 117.235 119.914 0.072 0.000 2.453 70 V HA -0.266 3.854 4.120 -0.002 0.000 0.252 70 V C 2.065 178.165 176.094 0.010 0.000 1.068 70 V CA 1.665 64.063 62.300 0.163 0.000 1.070 70 V CB -1.828 30.168 31.823 0.288 0.000 0.664 70 V HN 0.032 nan 8.190 nan 0.000 0.461 71 L N 2.691 123.901 121.223 -0.022 0.000 1.994 71 L HA 0.119 4.458 4.340 -0.002 0.000 0.208 71 L C 2.538 179.328 176.870 -0.133 0.000 1.071 71 L CA 2.493 57.283 54.840 -0.082 0.000 0.745 71 L CB -1.528 40.504 42.059 -0.045 0.000 0.892 71 L HN 0.318 nan 8.230 nan 0.000 0.431 72 G N -0.321 108.419 108.800 -0.100 0.000 2.469 72 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.219 72 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.219 72 G C 1.588 176.427 174.900 -0.101 0.000 1.150 72 G CA 1.297 46.335 45.100 -0.104 0.000 0.763 72 G HN 0.463 nan 8.290 nan 0.000 0.561 73 L N -0.072 121.112 121.223 -0.065 0.000 2.005 73 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 73 L C 2.770 179.462 176.870 -0.296 0.000 1.072 73 L CA 1.638 56.514 54.840 0.060 0.000 0.744 73 L CB -0.528 41.736 42.059 0.341 0.000 0.895 73 L HN 0.337 nan 8.230 nan 0.000 0.433 74 E N 0.525 120.194 120.200 -0.885 0.000 2.051 74 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 74 E C 2.214 178.446 176.600 -0.613 0.000 0.991 74 E CA 1.300 56.940 56.400 -1.267 0.000 0.799 74 E CB -0.020 28.919 29.700 -1.268 0.000 0.748 74 E HN 0.439 nan 8.360 nan 0.000 0.449 75 A N 1.169 123.762 122.820 -0.379 0.000 1.933 75 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 75 A C 2.381 179.819 177.584 -0.244 0.000 1.175 75 A CA 1.872 53.755 52.037 -0.258 0.000 0.628 75 A CB -0.762 18.147 19.000 -0.152 0.000 0.814 75 A HN 0.434 nan 8.150 nan 0.000 0.444 76 A N -0.048 122.666 122.820 -0.177 0.000 1.877 76 A HA 0.153 4.472 4.320 -0.002 0.000 0.216 76 A C 2.549 180.075 177.584 -0.096 0.000 1.186 76 A CA 2.213 54.193 52.037 -0.096 0.000 0.620 76 A CB -1.180 17.828 19.000 0.014 0.000 0.822 76 A HN 1.091 nan 8.150 nan 0.000 0.443 77 A N 0.008 122.770 122.820 -0.097 0.000 1.859 77 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 77 A C 2.549 179.795 177.584 -0.563 0.000 1.198 77 A CA 2.662 54.587 52.037 -0.187 0.000 0.629 77 A CB -1.253 17.592 19.000 -0.258 0.000 0.830 77 A HN 1.219 nan 8.150 nan 0.000 0.446 78 A N -1.096 121.168 122.820 -0.926 0.000 1.972 78 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 78 A C 2.364 179.544 177.584 -0.674 0.000 1.169 78 A CA 2.226 53.400 52.037 -1.439 0.000 0.635 78 A CB -0.552 17.912 19.000 -0.894 0.000 0.810 78 A HN 0.496 nan 8.150 nan 0.000 0.446 79 S N -1.489 113.977 115.700 -0.390 0.000 2.468 79 S HA 0.120 4.589 4.470 -0.002 0.000 0.226 79 S C 1.660 176.151 174.600 -0.182 0.000 1.051 79 S CA 0.804 58.873 58.200 -0.218 0.000 0.943 79 S CB -0.092 63.016 63.200 -0.154 0.000 0.810 79 S HN 0.399 nan 8.310 nan 0.000 0.509 80 L N 1.101 122.211 121.223 -0.188 0.000 2.253 80 L HA 0.435 4.775 4.340 -0.002 0.000 0.205 80 L C 0.021 176.807 176.870 -0.140 0.000 1.078 80 L CA 0.935 55.668 54.840 -0.178 0.000 0.805 80 L CB 0.005 41.966 42.059 -0.164 0.000 0.963 80 L HN 0.156 nan 8.230 nan 0.000 0.459 81 I N 0.526 121.042 120.570 -0.090 0.000 2.325 81 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 81 I C 0.008 176.137 176.117 0.020 0.000 1.019 81 I CA -0.254 61.045 61.300 -0.002 0.000 1.302 81 I CB 0.845 38.895 38.000 0.082 0.000 1.401 81 I HN 0.178 nan 8.210 nan 0.000 0.485 82 S N 5.723 121.446 115.700 0.038 0.000 2.677 82 S HA 0.551 5.020 4.470 -0.002 0.000 0.304 82 S C -2.291 172.362 174.600 0.088 0.000 1.108 82 S CA -1.553 56.684 58.200 0.063 0.000 0.944 82 S CB 1.833 65.053 63.200 0.034 0.000 1.127 82 S HN 0.276 nan 8.310 nan 0.000 0.511 83 P HA -0.052 nan 4.420 nan 0.000 0.228 83 P C 0.730 178.136 177.300 0.178 0.000 1.151 83 P CA 0.933 64.085 63.100 0.088 0.000 0.770 83 P CB -0.169 31.560 31.700 0.048 0.000 0.786 84 D N -1.728 118.754 120.400 0.137 0.000 2.312 84 D HA -0.074 4.565 4.640 -0.002 0.000 0.211 84 D C 0.202 176.585 176.300 0.139 0.000 0.964 84 D CA 0.614 54.691 54.000 0.130 0.000 0.877 84 D CB -0.525 40.324 40.800 0.082 0.000 0.924 84 D HN 0.137 nan 8.370 nan 0.000 0.515 85 D N 0.788 121.279 120.400 0.152 0.000 2.341 85 D HA 0.201 4.840 4.640 -0.002 0.000 0.245 85 D C -0.205 176.209 176.300 0.189 0.000 1.106 85 D CA -0.299 53.787 54.000 0.144 0.000 0.905 85 D CB 2.659 43.528 40.800 0.116 0.000 1.202 85 D HN -0.140 nan 8.370 nan 0.000 0.426 86 V N 2.449 122.449 119.914 0.144 0.000 2.370 86 V HA 0.205 4.325 4.120 -0.002 0.000 0.283 86 V C 0.260 176.426 176.094 0.119 0.000 1.023 86 V CA -0.764 61.621 62.300 0.140 0.000 0.857 86 V CB 1.750 33.620 31.823 0.077 0.000 0.985 86 V HN 0.226 nan 8.190 nan 0.000 0.443 87 V N 6.162 126.148 119.914 0.120 0.000 2.427 87 V HA 0.413 4.532 4.120 -0.002 0.000 0.286 87 V C -0.223 175.910 176.094 0.065 0.000 1.034 87 V CA -0.601 61.764 62.300 0.108 0.000 0.893 87 V CB 1.632 33.542 31.823 0.144 0.000 0.982 87 V HN 0.669 nan 8.190 nan 0.000 0.452 88 L N 5.668 126.915 121.223 0.040 0.000 2.264 88 L HA 0.452 4.791 4.340 -0.002 0.000 0.287 88 L C 0.044 176.940 176.870 0.043 0.000 1.039 88 L CA 0.336 55.182 54.840 0.009 0.000 0.829 88 L CB 0.661 42.695 42.059 -0.042 0.000 1.211 88 L HN 0.754 nan 8.230 nan 0.000 0.427 89 N N 5.737 124.479 118.700 0.069 0.000 2.438 89 N HA 0.334 5.073 4.740 -0.002 0.000 0.282 89 N C -1.318 174.229 175.510 0.062 0.000 1.037 89 N CA -0.564 52.547 53.050 0.101 0.000 0.942 89 N CB 0.988 39.580 38.487 0.174 0.000 1.136 89 N HN 0.639 nan 8.380 nan 0.000 0.481 90 L N 2.521 123.768 121.223 0.041 0.000 2.264 90 L HA 0.562 4.901 4.340 -0.002 0.000 0.289 90 L C 0.035 176.928 176.870 0.037 0.000 1.044 90 L CA -0.746 54.112 54.840 0.030 0.000 0.807 90 L CB 1.494 43.559 42.059 0.009 0.000 1.192 90 L HN 0.520 nan 8.230 nan 0.000 0.425 91 A N 1.718 124.565 122.820 0.045 0.000 2.340 91 A HA 0.560 4.879 4.320 -0.002 0.000 0.297 91 A C 0.297 177.896 177.584 0.026 0.000 1.195 91 A CA -0.442 51.616 52.037 0.035 0.000 0.769 91 A CB 1.121 20.169 19.000 0.079 0.000 1.163 91 A HN 0.732 nan 8.150 nan 0.000 0.472 92 S N 1.095 116.769 115.700 -0.044 0.000 2.650 92 S HA 0.596 5.065 4.470 -0.002 0.000 0.240 92 S C 0.651 175.084 174.600 -0.279 0.000 1.007 92 S CA 0.276 58.452 58.200 -0.039 0.000 0.984 92 S CB 0.079 63.281 63.200 0.003 0.000 0.910 92 S HN 1.920 nan 8.310 nan 0.000 0.509 93 G N 0.253 108.658 108.800 -0.658 0.000 2.428 93 G HA2 0.402 4.361 3.960 -0.002 0.000 0.304 93 G HA3 0.402 4.361 3.960 -0.002 0.000 0.304 93 G C 0.123 174.434 174.900 -0.982 0.000 1.303 93 G CA -0.030 44.326 45.100 -1.239 0.000 0.825 93 G HN 0.067 nan 8.290 nan 0.000 0.484 94 V N -0.290 119.246 119.914 -0.629 0.000 2.255 94 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 94 V C 2.314 178.214 176.094 -0.323 0.000 1.051 94 V CA 2.362 64.467 62.300 -0.324 0.000 1.018 94 V CB -0.922 30.723 31.823 -0.297 0.000 0.641 94 V HN 0.604 nan 8.190 nan 0.000 0.445 95 Y N 1.078 121.294 120.300 -0.140 0.000 2.184 95 Y HA 0.000 4.549 4.550 -0.002 0.000 0.290 95 Y C 2.583 178.481 175.900 -0.004 0.000 1.129 95 Y CA 1.440 59.505 58.100 -0.059 0.000 1.144 95 Y CB -1.190 37.239 38.460 -0.052 0.000 0.995 95 Y HN 0.250 nan 8.280 nan 0.000 0.513 96 G N -0.053 108.797 108.800 0.084 0.000 2.476 96 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.218 96 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.218 96 G C 1.678 176.633 174.900 0.092 0.000 1.164 96 G CA 1.485 46.628 45.100 0.072 0.000 0.768 96 G HN 0.224 nan 8.290 nan 0.000 0.560 97 K N 0.787 121.200 120.400 0.020 0.000 2.032 97 K HA 0.009 4.328 4.320 -0.002 0.000 0.209 97 K C 2.572 179.199 176.600 0.044 0.000 1.048 97 K CA 1.723 58.046 56.287 0.061 0.000 0.927 97 K CB -1.080 31.481 32.500 0.102 0.000 0.712 97 K HN 0.189 nan 8.250 nan 0.000 0.441 98 G N -0.524 108.257 108.800 -0.032 0.000 2.450 98 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 98 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 98 G C 1.502 176.376 174.900 -0.044 0.000 1.130 98 G CA 0.762 45.782 45.100 -0.134 0.000 0.760 98 G HN 0.386 nan 8.290 nan 0.000 0.557 99 F N 2.257 122.227 119.950 0.033 0.000 2.234 99 F HA 0.065 4.591 4.527 -0.002 0.000 0.299 99 F C 2.581 178.491 175.800 0.184 0.000 1.087 99 F CA 1.304 59.415 58.000 0.185 0.000 1.340 99 F CB -0.269 38.855 39.000 0.207 0.000 1.031 99 F HN 0.128 nan 8.300 nan 0.000 0.500 100 G N -1.018 107.938 108.800 0.259 0.000 2.442 100 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.219 100 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.219 100 G C 1.563 176.511 174.900 0.081 0.000 1.141 100 G CA 1.063 46.266 45.100 0.173 0.000 0.763 100 G HN 0.507 nan 8.290 nan 0.000 0.554 101 Y N -0.025 120.214 120.300 -0.103 0.000 2.181 101 Y HA -0.123 4.426 4.550 -0.002 0.000 0.288 101 Y C 2.535 178.357 175.900 -0.130 0.000 1.146 101 Y CA 1.573 59.574 58.100 -0.165 0.000 1.164 101 Y CB -0.089 38.198 38.460 -0.288 0.000 0.982 101 Y HN 0.237 nan 8.280 nan 0.000 0.515 102 W N -0.121 121.123 121.300 -0.094 0.000 2.388 102 W HA -0.080 4.579 4.660 -0.002 0.000 0.294 102 W C 2.648 179.051 176.519 -0.193 0.000 1.212 102 W CA 1.490 58.711 57.345 -0.206 0.000 1.271 102 W CB -1.325 27.947 29.460 -0.314 0.000 1.126 102 W HN 0.241 nan 8.180 nan 0.000 0.535 103 A N 0.577 123.389 122.820 -0.015 0.000 1.865 103 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 103 A C 1.995 179.597 177.584 0.031 0.000 1.191 103 A CA 2.508 54.586 52.037 0.068 0.000 0.623 103 A CB -0.833 18.259 19.000 0.152 0.000 0.826 103 A HN 0.121 nan 8.150 nan 0.000 0.444 104 K N -0.030 120.335 120.400 -0.058 0.000 2.209 104 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 104 K C 2.095 178.551 176.600 -0.240 0.000 1.048 104 K CA 1.570 57.773 56.287 -0.138 0.000 0.940 104 K CB -0.276 32.125 32.500 -0.165 0.000 0.729 104 K HN 0.497 nan 8.250 nan 0.000 0.451 105 R N -1.170 119.131 120.500 -0.333 0.000 2.120 105 R HA -0.139 4.201 4.340 -0.002 0.000 0.234 105 R C 0.960 176.904 176.300 -0.593 0.000 1.123 105 R CA 1.556 57.342 56.100 -0.523 0.000 0.975 105 R CB -0.076 29.833 30.300 -0.652 0.000 0.866 105 R HN 0.277 nan 8.270 nan 0.000 0.446 106 Y N -1.454 118.799 120.300 -0.080 0.000 2.444 106 Y HA 0.342 4.891 4.550 -0.002 0.000 0.249 106 Y C 0.139 176.009 175.900 -0.050 0.000 1.134 106 Y CA -0.124 57.941 58.100 -0.058 0.000 1.261 106 Y CB 1.054 39.483 38.460 -0.051 0.000 1.143 106 Y HN -0.077 nan 8.280 nan 0.000 0.523 107 S N 0.274 115.992 115.700 0.030 0.000 2.543 107 S HA 0.323 4.792 4.470 -0.002 0.000 0.271 107 S C -2.519 171.988 174.600 -0.155 0.000 1.148 107 S CA -1.389 56.791 58.200 -0.033 0.000 0.914 107 S CB 1.639 64.873 63.200 0.057 0.000 1.096 107 S HN -0.140 nan 8.310 nan 0.000 0.471 108 P HA 0.090 nan 4.420 nan 0.000 0.241 108 P C -0.442 176.619 177.300 -0.398 0.000 1.191 108 P CA 0.420 63.287 63.100 -0.389 0.000 0.771 108 P CB -0.261 31.174 31.700 -0.443 0.000 0.929 109 H N 0.724 119.803 119.070 0.014 0.000 2.685 109 H HA 0.412 4.967 4.556 -0.002 0.000 0.286 109 H C -0.296 175.043 175.328 0.018 0.000 1.102 109 H CA -0.784 55.275 56.048 0.017 0.000 1.254 109 H CB 0.937 30.716 29.762 0.028 0.000 1.397 109 H HN 0.022 nan 8.280 nan 0.000 0.473 110 L N 4.802 126.080 121.223 0.091 0.000 2.406 110 L HA 0.391 4.730 4.340 -0.002 0.000 0.272 110 L C -1.430 175.456 176.870 0.027 0.000 0.980 110 L CA -0.439 54.435 54.840 0.058 0.000 0.831 110 L CB 1.314 43.396 42.059 0.038 0.000 1.253 110 L HN 0.427 nan 8.230 nan 0.000 0.406 111 L N 4.224 125.446 121.223 -0.001 0.000 2.331 111 L HA 0.672 5.011 4.340 -0.002 0.000 0.275 111 L C -0.332 176.528 176.870 -0.016 0.000 1.022 111 L CA -0.618 54.190 54.840 -0.054 0.000 0.812 111 L CB 1.907 43.861 42.059 -0.177 0.000 1.257 111 L HN 0.591 nan 8.230 nan 0.000 0.435 112 E N 2.388 122.581 120.200 -0.011 0.000 2.340 112 E HA 0.536 4.885 4.350 -0.002 0.000 0.273 112 E C -1.391 175.219 176.600 0.016 0.000 0.891 112 E CA -0.678 55.732 56.400 0.018 0.000 0.757 112 E CB 3.270 32.996 29.700 0.043 0.000 1.231 112 E HN 0.393 nan 8.360 nan 0.000 0.439 113 I N 2.232 122.817 120.570 0.026 0.000 2.355 113 I HA 0.249 4.418 4.170 -0.002 0.000 0.288 113 I C -0.446 175.700 176.117 0.049 0.000 0.999 113 I CA -0.308 61.012 61.300 0.032 0.000 1.163 113 I CB 1.260 39.275 38.000 0.025 0.000 1.316 113 I HN 0.334 nan 8.210 nan 0.000 0.454 114 E N 6.033 126.268 120.200 0.059 0.000 2.222 114 E HA 0.617 4.966 4.350 -0.002 0.000 0.267 114 E C -1.063 175.589 176.600 0.086 0.000 0.884 114 E CA -0.811 55.641 56.400 0.086 0.000 0.764 114 E CB 3.057 32.815 29.700 0.097 0.000 1.169 114 E HN 0.413 nan 8.360 nan 0.000 0.413 115 V N -0.371 119.610 119.914 0.112 0.000 3.001 115 V HA 0.639 4.758 4.120 -0.002 0.000 0.314 115 V C -2.701 173.499 176.094 0.175 0.000 1.099 115 V CA -2.890 59.472 62.300 0.103 0.000 0.989 115 V CB 1.353 33.217 31.823 0.069 0.000 1.040 115 V HN 0.444 nan 8.190 nan 0.000 0.434 116 P HA 0.103 nan 4.420 nan 0.000 0.269 116 P C -0.508 176.987 177.300 0.326 0.000 1.211 116 P CA 0.282 63.478 63.100 0.161 0.000 0.781 116 P CB 0.047 31.774 31.700 0.044 0.000 0.877 117 Y N 1.055 121.433 120.300 0.130 0.000 2.465 117 Y HA 0.020 4.569 4.550 -0.002 0.000 0.311 117 Y C 1.423 177.542 175.900 0.364 0.000 1.204 117 Y CA 0.145 58.385 58.100 0.234 0.000 1.272 117 Y CB -1.298 37.324 38.460 0.269 0.000 1.083 117 Y HN 0.384 nan 8.280 nan 0.000 0.508 118 N N -1.077 117.722 118.700 0.165 0.000 2.177 118 N HA 0.030 4.769 4.740 -0.002 0.000 0.218 118 N C -0.091 175.350 175.510 -0.116 0.000 1.182 118 N CA 0.051 52.969 53.050 -0.220 0.000 0.882 118 N CB 0.302 38.139 38.487 -1.084 0.000 1.052 118 N HN 0.238 nan 8.380 nan 0.000 0.519 119 E N 0.021 120.217 120.200 -0.007 0.000 2.281 119 E HA 0.739 5.089 4.350 -0.002 0.000 0.257 119 E C -0.902 175.713 176.600 0.025 0.000 0.971 119 E CA -1.224 55.172 56.400 -0.008 0.000 0.839 119 E CB 1.856 31.554 29.700 -0.003 0.000 1.238 119 E HN 0.230 nan 8.360 nan 0.000 0.412 120 A N 1.090 123.920 122.820 0.017 0.000 2.330 120 A HA 0.469 4.788 4.320 -0.002 0.000 0.329 120 A C -0.344 177.255 177.584 0.025 0.000 1.135 120 A CA -0.714 51.338 52.037 0.025 0.000 0.817 120 A CB 0.550 19.564 19.000 0.023 0.000 1.269 120 A HN 0.432 nan 8.150 nan 0.000 0.469 121 I N 1.810 122.396 120.570 0.027 0.000 2.775 121 I HA -0.014 4.155 4.170 -0.002 0.000 0.290 121 I C 0.201 176.330 176.117 0.020 0.000 1.203 121 I CA 0.412 61.727 61.300 0.025 0.000 1.433 121 I CB 0.025 38.038 38.000 0.022 0.000 1.354 121 I HN 0.615 nan 8.210 nan 0.000 0.579 122 D N 9.024 129.434 120.400 0.018 0.000 2.316 122 D HA 0.232 4.871 4.640 -0.002 0.000 0.245 122 D C -1.742 174.566 176.300 0.014 0.000 1.171 122 D CA -2.166 51.843 54.000 0.014 0.000 0.856 122 D CB 1.680 42.489 40.800 0.014 0.000 1.090 122 D HN 0.167 nan 8.370 nan 0.000 0.476 123 P HA -0.166 nan 4.420 nan 0.000 0.219 123 P C 1.158 178.466 177.300 0.012 0.000 1.146 123 P CA 1.086 64.193 63.100 0.011 0.000 0.808 123 P CB 0.245 31.950 31.700 0.009 0.000 0.779 124 Q N -0.368 119.440 119.800 0.013 0.000 2.119 124 Q HA -0.123 4.216 4.340 -0.002 0.000 0.201 124 Q C 2.027 178.038 176.000 0.019 0.000 0.972 124 Q CA 1.574 57.386 55.803 0.015 0.000 0.847 124 Q CB -0.658 28.088 28.738 0.013 0.000 0.903 124 Q HN 0.096 nan 8.270 nan 0.000 0.433 125 A N 0.033 122.864 122.820 0.019 0.000 1.908 125 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 125 A C 2.205 179.804 177.584 0.025 0.000 1.181 125 A CA 1.638 53.689 52.037 0.024 0.000 0.627 125 A CB -0.814 18.200 19.000 0.023 0.000 0.818 125 A HN 0.311 nan 8.150 nan 0.000 0.445 126 V N -0.184 119.741 119.914 0.017 0.000 2.295 126 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 126 V C 3.056 179.159 176.094 0.014 0.000 1.049 126 V CA 1.958 64.263 62.300 0.009 0.000 1.024 126 V CB -1.294 30.530 31.823 0.001 0.000 0.648 126 V HN 0.623 nan 8.190 nan 0.000 0.447 127 A N -0.104 122.729 122.820 0.021 0.000 1.902 127 A HA -0.255 4.064 4.320 -0.002 0.000 0.217 127 A C 1.986 179.596 177.584 0.043 0.000 1.181 127 A CA 2.107 54.163 52.037 0.032 0.000 0.623 127 A CB -0.618 18.399 19.000 0.028 0.000 0.818 127 A HN 0.538 nan 8.150 nan 0.000 0.443 128 D N -1.101 119.323 120.400 0.040 0.000 2.117 128 D HA -0.117 4.522 4.640 -0.002 0.000 0.198 128 D C 1.842 178.183 176.300 0.068 0.000 0.982 128 D CA 1.631 55.658 54.000 0.045 0.000 0.828 128 D CB -0.333 40.490 40.800 0.038 0.000 0.967 128 D HN 0.414 nan 8.370 nan 0.000 0.464 129 M N 0.192 119.838 119.600 0.076 0.000 2.086 129 M HA -0.059 4.420 4.480 -0.002 0.000 0.261 129 M C 1.861 178.250 176.300 0.149 0.000 1.067 129 M CA 1.281 56.660 55.300 0.132 0.000 1.116 129 M CB -0.336 32.309 32.600 0.076 0.000 1.348 129 M HN -0.057 nan 8.290 nan 0.000 0.407 130 L N -0.341 120.919 121.223 0.062 0.000 2.079 130 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 130 L C 2.559 179.556 176.870 0.212 0.000 1.081 130 L CA 1.696 56.564 54.840 0.047 0.000 0.752 130 L CB -0.948 41.097 42.059 -0.023 0.000 0.896 130 L HN 0.388 nan 8.230 nan 0.000 0.433 131 K N 0.513 120.997 120.400 0.141 0.000 2.057 131 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 131 K C 2.061 178.694 176.600 0.055 0.000 1.050 131 K CA 1.296 57.644 56.287 0.102 0.000 0.935 131 K CB -0.061 32.474 32.500 0.057 0.000 0.715 131 K HN 0.268 nan 8.250 nan 0.000 0.439 132 A N 0.335 123.168 122.820 0.022 0.000 2.119 132 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 132 A C 0.254 177.631 177.584 -0.345 0.000 1.153 132 A CA 0.764 52.716 52.037 -0.141 0.000 0.692 132 A CB -0.139 18.773 19.000 -0.146 0.000 0.799 132 A HN 0.367 nan 8.150 nan 0.000 0.458 133 H N -1.348 117.771 119.070 0.082 0.000 2.448 133 H HA 0.204 4.759 4.556 -0.002 0.000 0.237 133 H C -2.274 173.163 175.328 0.182 0.000 1.391 133 H CA -1.479 54.624 56.048 0.091 0.000 1.477 133 H CB 0.789 30.585 29.762 0.058 0.000 1.520 133 H HN 0.213 nan 8.280 nan 0.000 0.502 134 P HA -0.171 nan 4.420 nan 0.000 0.223 134 P C 1.660 179.075 177.300 0.193 0.000 1.144 134 P CA 0.958 64.161 63.100 0.170 0.000 0.783 134 P CB 0.386 32.107 31.700 0.035 0.000 0.771 135 E N 0.224 120.536 120.200 0.186 0.000 2.418 135 E HA -0.095 4.254 4.350 -0.002 0.000 0.197 135 E C 0.638 177.344 176.600 0.177 0.000 1.026 135 E CA 0.197 56.683 56.400 0.143 0.000 0.862 135 E CB -0.833 28.921 29.700 0.090 0.000 0.799 135 E HN 0.266 nan 8.360 nan 0.000 0.518 136 I N 2.919 123.630 120.570 0.235 0.000 2.741 136 I HA -0.102 4.067 4.170 -0.002 0.000 0.288 136 I C 1.337 177.596 176.117 0.237 0.000 1.192 136 I CA 0.982 62.374 61.300 0.154 0.000 1.426 136 I CB 0.791 38.767 38.000 -0.040 0.000 1.367 136 I HN 0.135 nan 8.210 nan 0.000 0.563 137 T N 2.053 116.715 114.554 0.181 0.000 2.959 137 T HA 0.287 4.636 4.350 -0.002 0.000 0.254 137 T C 0.211 175.070 174.700 0.265 0.000 1.003 137 T CA -0.148 62.093 62.100 0.235 0.000 0.950 137 T CB 0.345 69.345 68.868 0.219 0.000 1.090 137 T HN 0.252 nan 8.240 nan 0.000 0.503 138 V N 1.703 121.725 119.914 0.180 0.000 2.686 138 V HA 0.664 4.783 4.120 -0.002 0.000 0.306 138 V C -1.066 175.089 176.094 0.101 0.000 1.065 138 V CA -0.924 61.482 62.300 0.176 0.000 0.894 138 V CB 2.330 34.247 31.823 0.158 0.000 1.004 138 V HN 0.212 nan 8.190 nan 0.000 0.424 139 V N 3.288 123.245 119.914 0.072 0.000 2.540 139 V HA 0.730 4.849 4.120 -0.002 0.000 0.302 139 V C -0.038 176.049 176.094 -0.011 0.000 1.035 139 V CA -0.463 61.849 62.300 0.019 0.000 0.873 139 V CB 2.233 34.043 31.823 -0.021 0.000 0.992 139 V HN 1.005 nan 8.190 nan 0.000 0.428 140 S N 3.359 119.038 115.700 -0.034 0.000 2.503 140 S HA 0.909 5.378 4.470 -0.002 0.000 0.301 140 S C -0.877 173.631 174.600 -0.153 0.000 1.087 140 S CA -0.817 57.272 58.200 -0.184 0.000 1.042 140 S CB 2.107 65.132 63.200 -0.291 0.000 1.043 140 S HN 0.864 nan 8.310 nan 0.000 0.489 141 V N 1.032 120.819 119.914 -0.212 0.000 3.048 141 V HA 0.616 4.735 4.120 -0.002 0.000 0.303 141 V C -1.295 174.726 176.094 -0.122 0.000 1.214 141 V CA -0.697 61.536 62.300 -0.112 0.000 0.984 141 V CB 1.774 33.558 31.823 -0.065 0.000 1.054 141 V HN 1.330 nan 8.190 nan 0.000 0.430 142 C N 4.901 124.170 119.300 -0.051 0.000 2.322 142 C HA 0.522 4.981 4.460 -0.002 0.000 0.324 142 C C 1.424 176.441 174.990 0.046 0.000 1.284 142 C CA 0.056 59.057 59.018 -0.029 0.000 1.606 142 C CB 0.316 28.057 27.740 0.001 0.000 2.251 142 C HN 1.132 nan 8.230 nan 0.000 0.502 143 H N 2.177 121.201 119.070 -0.076 0.000 2.284 143 H HA -0.055 4.500 4.556 -0.002 0.000 0.304 143 H C 0.053 175.406 175.328 0.042 0.000 1.069 143 H CA 1.485 57.515 56.048 -0.031 0.000 1.327 143 H CB 0.014 29.745 29.762 -0.052 0.000 1.387 143 H HN 0.737 nan 8.280 nan 0.000 0.498 144 H N 0.798 119.780 119.070 -0.146 0.000 2.685 144 H HA 0.152 4.707 4.556 -0.002 0.000 0.307 144 H C -1.279 173.987 175.328 -0.103 0.000 1.017 144 H CA -1.036 54.896 56.048 -0.193 0.000 1.237 144 H CB 0.375 29.980 29.762 -0.262 0.000 1.409 144 H HN 0.226 nan 8.280 nan 0.000 0.488 145 D N 4.279 124.653 120.400 -0.043 0.000 2.517 145 D HA 0.034 4.673 4.640 -0.002 0.000 0.220 145 D C 0.640 176.822 176.300 -0.197 0.000 1.158 145 D CA 0.113 54.057 54.000 -0.094 0.000 0.992 145 D CB 0.492 41.272 40.800 -0.033 0.000 1.058 145 D HN 0.730 nan 8.370 nan 0.000 0.516 146 T N 2.234 116.508 114.554 -0.467 0.000 2.680 146 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 146 T C -0.951 173.657 174.700 -0.154 0.000 1.033 146 T CA 0.967 62.733 62.100 -0.556 0.000 1.152 146 T CB -0.933 67.649 68.868 -0.476 0.000 0.859 146 T HN 0.413 nan 8.240 nan 0.000 0.452 147 P HA 0.090 nan 4.420 nan 0.000 0.231 147 P C 0.996 178.265 177.300 -0.052 0.000 1.158 147 P CA 0.845 63.925 63.100 -0.034 0.000 0.763 147 P CB 0.013 31.700 31.700 -0.022 0.000 0.805 148 S N -2.362 113.352 115.700 0.023 0.000 2.526 148 S HA 0.309 4.778 4.470 -0.002 0.000 0.220 148 S C 1.420 176.171 174.600 0.252 0.000 1.017 148 S CA 0.292 58.589 58.200 0.162 0.000 0.930 148 S CB -0.099 63.278 63.200 0.295 0.000 0.856 148 S HN 0.259 nan 8.310 nan 0.000 0.497 149 G N 3.351 112.279 108.800 0.213 0.000 2.305 149 G HA2 -0.269 3.691 3.960 -0.002 0.000 0.287 149 G HA3 -0.269 3.691 3.960 -0.002 0.000 0.287 149 G C 0.144 175.198 174.900 0.256 0.000 1.036 149 G CA 0.742 46.047 45.100 0.341 0.000 0.887 149 G HN 0.706 nan 8.290 nan 0.000 0.505 150 T N -2.258 112.452 114.554 0.261 0.000 2.932 150 T HA 0.797 5.146 4.350 -0.002 0.000 0.289 150 T C -0.224 174.546 174.700 0.117 0.000 1.039 150 T CA -1.230 60.956 62.100 0.144 0.000 1.024 150 T CB 2.712 71.654 68.868 0.124 0.000 1.090 150 T HN 0.314 nan 8.240 nan 0.000 0.496 151 I N 2.429 123.010 120.570 0.019 0.000 2.433 151 I HA 0.414 4.583 4.170 -0.002 0.000 0.292 151 I C -0.315 175.826 176.117 0.040 0.000 1.001 151 I CA -0.935 60.349 61.300 -0.026 0.000 1.119 151 I CB 1.794 39.724 38.000 -0.116 0.000 1.289 151 I HN 0.688 nan 8.210 nan 0.000 0.438 152 N N 7.187 125.946 118.700 0.098 0.000 2.509 152 N HA 0.349 5.088 4.740 -0.002 0.000 0.287 152 N C -2.296 173.296 175.510 0.136 0.000 1.121 152 N CA -1.303 51.809 53.050 0.104 0.000 0.977 152 N CB 1.296 39.834 38.487 0.086 0.000 1.167 152 N HN 0.299 nan 8.380 nan 0.000 0.476 153 P HA 0.147 nan 4.420 nan 0.000 0.231 153 P C 0.987 178.294 177.300 0.011 0.000 1.811 153 P CA -0.157 62.969 63.100 0.044 0.000 1.051 153 P CB -0.555 31.160 31.700 0.025 0.000 1.951 154 I N -1.837 118.722 120.570 -0.019 0.000 2.493 154 I HA -0.131 4.038 4.170 -0.002 0.000 0.254 154 I C 1.078 177.155 176.117 -0.066 0.000 1.160 154 I CA 1.231 62.489 61.300 -0.070 0.000 1.445 154 I CB -0.645 37.253 38.000 -0.171 0.000 1.086 154 I HN -0.090 nan 8.210 nan 0.000 0.433 155 D N 2.173 122.533 120.400 -0.067 0.000 2.097 155 D HA -0.092 4.547 4.640 -0.002 0.000 0.197 155 D C 2.444 178.729 176.300 -0.024 0.000 0.984 155 D CA 1.930 55.903 54.000 -0.044 0.000 0.826 155 D CB -0.214 40.562 40.800 -0.039 0.000 0.973 155 D HN 0.489 nan 8.370 nan 0.000 0.460 156 A N 0.742 123.553 122.820 -0.015 0.000 1.877 156 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 156 A C 2.385 179.966 177.584 -0.006 0.000 1.186 156 A CA 1.006 53.039 52.037 -0.006 0.000 0.620 156 A CB -0.818 18.181 19.000 -0.001 0.000 0.822 156 A HN 0.191 nan 8.150 nan 0.000 0.443 157 I N -0.220 120.345 120.570 -0.009 0.000 2.118 157 I HA -0.266 3.903 4.170 -0.002 0.000 0.241 157 I C 2.741 178.850 176.117 -0.013 0.000 1.070 157 I CA 1.331 62.625 61.300 -0.010 0.000 1.327 157 I CB -0.827 37.166 38.000 -0.012 0.000 1.034 157 I HN 0.412 nan 8.210 nan 0.000 0.405 158 G N 0.403 109.192 108.800 -0.018 0.000 2.469 158 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 158 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 158 G C 1.824 176.718 174.900 -0.011 0.000 1.136 158 G CA 0.941 46.032 45.100 -0.016 0.000 0.759 158 G HN 0.525 nan 8.290 nan 0.000 0.562 159 A N 0.404 123.219 122.820 -0.009 0.000 1.898 159 A HA 0.179 4.498 4.320 -0.002 0.000 0.216 159 A C 2.431 180.019 177.584 0.006 0.000 1.181 159 A CA 1.124 53.158 52.037 -0.004 0.000 0.620 159 A CB -0.336 18.662 19.000 -0.004 0.000 0.819 159 A HN 0.350 nan 8.150 nan 0.000 0.442 160 L N -0.558 120.671 121.223 0.009 0.000 2.046 160 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 160 L C 2.498 179.393 176.870 0.041 0.000 1.077 160 L CA 1.040 55.894 54.840 0.023 0.000 0.747 160 L CB -0.544 41.525 42.059 0.016 0.000 0.896 160 L HN 0.238 nan 8.230 nan 0.000 0.432 161 V N -1.194 118.731 119.914 0.018 0.000 2.358 161 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 161 V C 2.682 178.801 176.094 0.042 0.000 1.047 161 V CA 1.946 64.257 62.300 0.019 0.000 1.035 161 V CB -0.229 31.587 31.823 -0.012 0.000 0.658 161 V HN 0.458 nan 8.190 nan 0.000 0.452 162 S N -0.073 115.633 115.700 0.010 0.000 2.368 162 S HA -0.185 4.284 4.470 -0.002 0.000 0.225 162 S C 2.134 176.736 174.600 0.003 0.000 1.030 162 S CA 1.660 59.853 58.200 -0.012 0.000 0.999 162 S CB -0.306 62.880 63.200 -0.023 0.000 0.844 162 S HN 0.606 nan 8.310 nan 0.000 0.459 163 A N 0.368 123.203 122.820 0.024 0.000 1.902 163 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 163 A C 1.907 179.510 177.584 0.032 0.000 1.181 163 A CA 2.076 54.125 52.037 0.020 0.000 0.623 163 A CB -1.397 17.618 19.000 0.025 0.000 0.818 163 A HN 0.818 nan 8.150 nan 0.000 0.443 164 H N -0.968 118.091 119.070 -0.018 0.000 2.390 164 H HA 0.011 4.566 4.556 -0.002 0.000 0.298 164 H C 1.480 176.795 175.328 -0.022 0.000 1.106 164 H CA 2.396 58.438 56.048 -0.010 0.000 1.297 164 H CB -0.161 29.603 29.762 0.003 0.000 1.375 164 H HN 0.684 nan 8.280 nan 0.000 0.509 165 G N -1.672 107.149 108.800 0.034 0.000 2.163 165 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.213 165 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.213 165 G C 0.315 175.200 174.900 -0.025 0.000 0.991 165 G CA 0.277 45.350 45.100 -0.045 0.000 0.653 165 G HN 0.772 nan 8.290 nan 0.000 0.518 166 A N -0.571 122.315 122.820 0.109 0.000 2.257 166 A HA 0.801 5.120 4.320 -0.002 0.000 0.289 166 A C -0.156 177.362 177.584 -0.110 0.000 1.095 166 A CA -0.512 51.576 52.037 0.085 0.000 0.836 166 A CB 0.554 19.647 19.000 0.156 0.000 1.111 166 A HN 0.615 nan 8.150 nan 0.000 0.497 167 Y N -0.538 119.794 120.300 0.053 0.000 2.299 167 Y HA 0.459 5.008 4.550 -0.002 0.000 0.326 167 Y C 0.088 175.991 175.900 0.005 0.000 1.164 167 Y CA -0.047 58.067 58.100 0.024 0.000 1.234 167 Y CB 1.185 39.657 38.460 0.020 0.000 1.219 167 Y HN 0.520 nan 8.280 nan 0.000 0.497 168 L N 4.829 126.120 121.223 0.115 0.000 2.313 168 L HA 0.578 4.917 4.340 -0.002 0.000 0.283 168 L C -1.128 175.752 176.870 0.018 0.000 1.013 168 L CA -0.388 54.477 54.840 0.042 0.000 0.816 168 L CB 0.636 42.701 42.059 0.009 0.000 1.236 168 L HN 0.498 nan 8.230 nan 0.000 0.419 169 I N 5.782 126.321 120.570 -0.051 0.000 2.339 169 I HA 0.427 4.596 4.170 -0.002 0.000 0.290 169 I C -0.792 175.192 176.117 -0.223 0.000 0.994 169 I CA -0.726 60.491 61.300 -0.139 0.000 1.191 169 I CB 1.672 39.538 38.000 -0.222 0.000 1.343 169 I HN 0.237 nan 8.210 nan 0.000 0.458 170 V N 4.781 124.584 119.914 -0.186 0.000 2.448 170 V HA 0.250 4.369 4.120 -0.002 0.000 0.295 170 V C -0.368 175.532 176.094 -0.324 0.000 1.025 170 V CA -0.606 61.558 62.300 -0.226 0.000 0.859 170 V CB 1.976 33.711 31.823 -0.147 0.000 0.988 170 V HN 0.635 nan 8.190 nan 0.000 0.431 171 D N 4.355 124.584 120.400 -0.285 0.000 2.411 171 D HA 0.463 5.102 4.640 -0.002 0.000 0.225 171 D C 0.371 176.512 176.300 -0.264 0.000 1.156 171 D CA -0.267 53.580 54.000 -0.255 0.000 0.874 171 D CB 1.621 42.331 40.800 -0.150 0.000 1.034 171 D HN 0.636 nan 8.370 nan 0.000 0.502 172 A N 3.758 126.331 122.820 -0.412 0.000 2.713 172 A HA 0.236 4.555 4.320 -0.002 0.000 0.296 172 A C 1.724 179.210 177.584 -0.164 0.000 1.255 172 A CA -0.320 51.545 52.037 -0.287 0.000 0.955 172 A CB 0.014 18.665 19.000 -0.581 0.000 1.149 172 A HN 0.444 nan 8.150 nan 0.000 0.538 173 V N 0.838 120.642 119.914 -0.184 0.000 2.324 173 V HA -0.233 3.886 4.120 -0.002 0.000 0.250 173 V C 2.509 178.557 176.094 -0.076 0.000 1.060 173 V CA 2.663 64.880 62.300 -0.139 0.000 1.042 173 V CB -0.483 31.230 31.823 -0.184 0.000 0.650 173 V HN 0.837 nan 8.190 nan 0.000 0.450 174 S N -1.132 114.514 115.700 -0.089 0.000 2.572 174 S HA 0.099 4.568 4.470 -0.002 0.000 0.228 174 S C 1.485 176.147 174.600 0.104 0.000 0.963 174 S CA 0.358 58.547 58.200 -0.018 0.000 0.939 174 S CB 0.424 63.539 63.200 -0.141 0.000 0.804 174 S HN 0.675 nan 8.310 nan 0.000 0.480 175 S N 0.250 115.979 115.700 0.048 0.000 2.665 175 S HA 0.345 4.814 4.470 -0.002 0.000 0.240 175 S C 0.203 174.793 174.600 -0.018 0.000 1.081 175 S CA -0.551 57.640 58.200 -0.016 0.000 0.887 175 S CB -0.786 62.365 63.200 -0.081 0.000 0.805 175 S HN 0.418 nan 8.310 nan 0.000 0.486 176 F N 3.940 123.863 119.950 -0.044 0.000 2.607 176 F HA 0.426 4.952 4.527 -0.002 0.000 0.374 176 F C 1.562 177.305 175.800 -0.095 0.000 1.104 176 F CA 1.528 59.499 58.000 -0.048 0.000 1.296 176 F CB 0.198 39.208 39.000 0.018 0.000 1.085 176 F HN 0.530 nan 8.300 nan 0.000 0.584 177 G N 3.446 111.607 108.800 -1.064 0.000 2.253 177 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.251 177 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.251 177 G C 0.995 175.792 174.900 -0.172 0.000 0.998 177 G CA 0.323 45.026 45.100 -0.662 0.000 0.621 177 G HN 1.471 nan 8.290 nan 0.000 0.524 178 G N -0.103 108.485 108.800 -0.354 0.000 3.062 178 G HA2 0.616 4.575 3.960 -0.002 0.000 0.228 178 G HA3 0.616 4.575 3.960 -0.002 0.000 0.228 178 G C 0.481 175.158 174.900 -0.371 0.000 1.094 178 G CA 1.022 45.688 45.100 -0.722 0.000 0.782 178 G HN 1.300 nan 8.290 nan 0.000 0.541 179 M N -2.143 117.173 119.600 -0.473 0.000 2.773 179 M HA 0.518 4.997 4.480 -0.002 0.000 0.270 179 M C -1.365 174.087 176.300 -1.414 0.000 1.238 179 M CA -0.980 53.923 55.300 -0.661 0.000 0.832 179 M CB 1.660 34.049 32.600 -0.351 0.000 1.672 179 M HN -0.189 nan 8.290 nan 0.000 0.480 180 K N 1.826 121.326 120.400 -1.501 0.000 2.315 180 K HA 0.235 4.554 4.320 -0.002 0.000 0.281 180 K C -1.055 175.138 176.600 -0.678 0.000 1.086 180 K CA 0.784 56.158 56.287 -1.520 0.000 1.042 180 K CB 0.044 32.042 32.500 -0.836 0.000 0.949 180 K HN 0.739 nan 8.250 nan 0.000 0.450 181 T N 3.658 117.795 114.554 -0.694 0.000 3.047 181 T HA 0.369 4.718 4.350 -0.002 0.000 0.340 181 T C -2.023 172.350 174.700 -0.546 0.000 1.421 181 T CA -0.803 61.104 62.100 -0.322 0.000 1.090 181 T CB 0.626 69.475 68.868 -0.032 0.000 1.292 181 T HN 0.762 nan 8.240 nan 0.000 0.480 182 H N 2.603 121.656 119.070 -0.029 0.000 3.046 182 H HA 0.378 4.933 4.556 -0.002 0.000 0.361 182 H C -2.205 172.743 175.328 -0.634 0.000 1.235 182 H CA -1.344 54.564 56.048 -0.235 0.000 1.146 182 H CB 1.717 31.446 29.762 -0.056 0.000 1.859 182 H HN 0.264 nan 8.280 nan 0.000 0.548 183 P HA -0.249 nan 4.420 nan 0.000 0.216 183 P C 1.191 178.339 177.300 -0.253 0.000 1.157 183 P CA 2.126 64.788 63.100 -0.729 0.000 0.880 183 P CB 0.332 31.721 31.700 -0.519 0.000 0.791 184 E N -0.180 119.928 120.200 -0.155 0.000 2.070 184 E HA -0.263 4.086 4.350 -0.002 0.000 0.197 184 E C 1.417 177.985 176.600 -0.053 0.000 1.004 184 E CA 1.652 58.005 56.400 -0.078 0.000 0.805 184 E CB -1.293 28.370 29.700 -0.061 0.000 0.744 184 E HN 0.169 nan 8.360 nan 0.000 0.451 185 D N 0.623 121.002 120.400 -0.035 0.000 2.158 185 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 185 D C 1.819 178.102 176.300 -0.029 0.000 0.995 185 D CA 1.759 55.752 54.000 -0.011 0.000 0.846 185 D CB -0.302 40.513 40.800 0.025 0.000 0.941 185 D HN 0.569 nan 8.370 nan 0.000 0.456 186 C N -1.351 117.926 119.300 -0.038 0.000 2.881 186 C HA 0.401 4.860 4.460 -0.002 0.000 0.290 186 C C 0.252 175.231 174.990 -0.019 0.000 1.362 186 C CA -0.884 58.117 59.018 -0.029 0.000 1.757 186 C CB -0.253 27.471 27.740 -0.028 0.000 2.265 186 C HN -0.024 nan 8.230 nan 0.000 0.600 187 K N 0.679 121.063 120.400 -0.027 0.000 3.077 187 K HA -0.189 4.130 4.320 -0.002 0.000 0.264 187 K C 0.368 176.962 176.600 -0.010 0.000 1.008 187 K CA 1.176 57.450 56.287 -0.023 0.000 0.740 187 K CB -2.078 30.408 32.500 -0.023 0.000 1.273 187 K HN 1.016 nan 8.250 nan 0.000 0.477 188 A N 0.606 123.427 122.820 0.001 0.000 2.401 188 A HA 0.205 4.524 4.320 -0.002 0.000 0.259 188 A C 1.214 178.814 177.584 0.027 0.000 1.103 188 A CA -0.158 51.903 52.037 0.041 0.000 0.789 188 A CB 0.350 19.438 19.000 0.146 0.000 1.035 188 A HN 0.234 nan 8.150 nan 0.000 0.491 189 D N 1.143 121.569 120.400 0.043 0.000 2.201 189 D HA 0.104 4.743 4.640 -0.002 0.000 0.209 189 D C 0.141 176.438 176.300 -0.004 0.000 0.961 189 D CA 1.373 55.407 54.000 0.056 0.000 0.861 189 D CB 0.241 41.150 40.800 0.182 0.000 0.997 189 D HN 0.550 nan 8.370 nan 0.000 0.486 190 I N 0.572 121.139 120.570 -0.006 0.000 2.447 190 I HA 0.184 4.353 4.170 -0.002 0.000 0.287 190 I C -1.274 174.850 176.117 0.012 0.000 1.023 190 I CA -0.883 60.391 61.300 -0.043 0.000 1.083 190 I CB 2.084 40.030 38.000 -0.089 0.000 1.245 190 I HN -0.160 nan 8.210 nan 0.000 0.434 191 Y N 7.098 127.323 120.300 -0.126 0.000 2.388 191 Y HA 0.544 5.093 4.550 -0.002 0.000 0.328 191 Y C -0.902 174.913 175.900 -0.142 0.000 0.963 191 Y CA -0.671 57.352 58.100 -0.128 0.000 1.240 191 Y CB 1.225 39.610 38.460 -0.125 0.000 1.118 191 Y HN 0.241 nan 8.280 nan 0.000 0.484 192 V N 6.387 126.119 119.914 -0.304 0.000 2.370 192 V HA 0.506 4.625 4.120 -0.002 0.000 0.279 192 V C 0.116 176.016 176.094 -0.323 0.000 1.029 192 V CA -0.197 61.964 62.300 -0.231 0.000 0.870 192 V CB 1.074 32.801 31.823 -0.160 0.000 0.984 192 V HN 0.887 nan 8.190 nan 0.000 0.451 193 T N 2.804 117.221 114.554 -0.228 0.000 2.626 193 T HA 0.909 5.258 4.350 -0.002 0.000 0.279 193 T C -0.339 174.288 174.700 -0.123 0.000 0.983 193 T CA 0.083 62.072 62.100 -0.186 0.000 1.059 193 T CB 2.042 70.804 68.868 -0.177 0.000 1.396 193 T HN 1.079 nan 8.240 nan 0.000 0.519 194 G N 0.488 109.245 108.800 -0.071 0.000 2.601 194 G HA2 0.568 4.527 3.960 -0.002 0.000 0.291 194 G HA3 0.568 4.527 3.960 -0.002 0.000 0.291 194 G C -2.794 172.102 174.900 -0.005 0.000 1.456 194 G CA -0.861 44.206 45.100 -0.055 0.000 0.804 194 G HN 0.467 nan 8.290 nan 0.000 0.499 195 P HA 0.089 nan 4.420 nan 0.000 0.261 195 P C 0.516 177.831 177.300 0.025 0.000 1.352 195 P CA 0.010 63.127 63.100 0.029 0.000 0.891 195 P CB -0.225 31.491 31.700 0.027 0.000 1.383 196 N N -1.270 117.432 118.700 0.003 0.000 2.336 196 N HA 0.021 4.760 4.740 -0.002 0.000 0.189 196 N C 1.177 176.680 175.510 -0.011 0.000 1.113 196 N CA 0.002 53.049 53.050 -0.005 0.000 0.858 196 N CB 0.117 38.595 38.487 -0.015 0.000 0.970 196 N HN -0.108 nan 8.380 nan 0.000 0.471 197 K N 0.311 120.712 120.400 0.000 0.000 4.399 197 K HA 0.263 4.582 4.320 -0.002 0.000 0.226 197 K C 1.410 178.032 176.600 0.036 0.000 1.205 197 K CA 0.035 56.325 56.287 0.005 0.000 1.822 197 K CB -0.956 31.543 32.500 -0.002 0.000 2.605 197 K HN 0.041 nan 8.250 nan 0.000 0.531 198 C N 2.308 121.647 119.300 0.066 0.000 2.419 198 C HA 0.056 4.515 4.460 -0.002 0.000 0.283 198 C C 2.600 177.681 174.990 0.152 0.000 1.373 198 C CA 0.504 59.605 59.018 0.140 0.000 1.781 198 C CB -1.077 26.682 27.740 0.031 0.000 1.886 198 C HN 0.310 nan 8.230 nan 0.000 0.520 199 L N 0.605 121.883 121.223 0.092 0.000 2.554 199 L HA 0.146 4.485 4.340 -0.002 0.000 0.226 199 L C 1.887 178.898 176.870 0.234 0.000 1.137 199 L CA 0.983 55.907 54.840 0.140 0.000 0.863 199 L CB -0.729 41.366 42.059 0.060 0.000 0.985 199 L HN 0.505 nan 8.230 nan 0.000 0.451 200 G N 0.625 109.476 108.800 0.085 0.000 2.198 200 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 200 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 200 G C 0.165 175.100 174.900 0.058 0.000 1.042 200 G CA 0.221 45.286 45.100 -0.059 0.000 0.791 200 G HN 0.518 nan 8.290 nan 0.000 0.502 201 A N -0.088 122.772 122.820 0.066 0.000 2.322 201 A HA 1.012 5.331 4.320 -0.002 0.000 0.327 201 A C -1.583 176.015 177.584 0.024 0.000 1.134 201 A CA -1.234 50.839 52.037 0.061 0.000 0.831 201 A CB 1.783 20.823 19.000 0.067 0.000 1.288 201 A HN 0.231 nan 8.150 nan 0.000 0.472 202 P HA 0.357 nan 4.420 nan 0.000 0.275 202 P C -2.769 174.536 177.300 0.008 0.000 1.266 202 P CA -1.385 61.721 63.100 0.011 0.000 0.793 202 P CB -0.646 31.065 31.700 0.018 0.000 1.074 203 P HA 0.275 nan 4.420 nan 0.000 0.271 203 P C 0.648 177.953 177.300 0.009 0.000 1.216 203 P CA 0.615 63.716 63.100 0.003 0.000 0.771 203 P CB 0.135 31.838 31.700 0.005 0.000 0.864 204 G N 1.265 110.065 108.800 0.000 0.000 3.987 204 G HA2 0.001 3.960 3.960 -0.002 0.000 0.220 204 G HA3 0.001 3.960 3.960 -0.002 0.000 0.220 204 G C -0.504 174.382 174.900 -0.023 0.000 0.871 204 G CA -0.328 44.776 45.100 0.007 0.000 0.881 204 G HN 0.387 nan 8.290 nan 0.000 0.674 205 L N 0.999 122.186 121.223 -0.060 0.000 2.333 205 L HA 0.807 5.146 4.340 -0.002 0.000 0.263 205 L C -0.476 176.315 176.870 -0.131 0.000 1.014 205 L CA -0.951 53.805 54.840 -0.140 0.000 0.820 205 L CB 2.490 44.447 42.059 -0.170 0.000 1.352 205 L HN -0.008 nan 8.230 nan 0.000 0.421 206 T N 1.721 116.167 114.554 -0.180 0.000 2.841 206 T HA 0.630 4.979 4.350 -0.002 0.000 0.283 206 T C -0.527 174.081 174.700 -0.154 0.000 1.000 206 T CA -0.471 61.541 62.100 -0.147 0.000 0.977 206 T CB 1.553 70.337 68.868 -0.140 0.000 0.979 206 T HN 0.362 nan 8.240 nan 0.000 0.446 207 M N 3.568 123.090 119.600 -0.131 0.000 2.125 207 M HA 0.523 5.002 4.480 -0.002 0.000 0.321 207 M C -0.641 175.594 176.300 -0.109 0.000 0.983 207 M CA -0.351 54.873 55.300 -0.126 0.000 0.934 207 M CB 1.754 34.263 32.600 -0.151 0.000 1.542 207 M HN 0.425 nan 8.290 nan 0.000 0.424 208 M N 2.548 122.105 119.600 -0.072 0.000 2.197 208 M HA 0.635 5.114 4.480 -0.002 0.000 0.301 208 M C -0.527 175.759 176.300 -0.023 0.000 0.987 208 M CA -0.436 54.834 55.300 -0.050 0.000 0.921 208 M CB 1.545 34.104 32.600 -0.068 0.000 1.569 208 M HN 0.764 nan 8.290 nan 0.000 0.431 209 G N 3.674 112.480 108.800 0.011 0.000 2.353 209 G HA2 0.569 4.528 3.960 -0.002 0.000 0.284 209 G HA3 0.569 4.528 3.960 -0.002 0.000 0.284 209 G C -1.257 173.612 174.900 -0.052 0.000 1.172 209 G CA -0.398 44.692 45.100 -0.017 0.000 0.854 209 G HN 0.584 nan 8.290 nan 0.000 0.485 210 V N 2.144 122.006 119.914 -0.087 0.000 2.525 210 V HA 0.400 4.519 4.120 -0.002 0.000 0.299 210 V C 0.475 176.489 176.094 -0.133 0.000 1.034 210 V CA -0.945 61.196 62.300 -0.265 0.000 0.863 210 V CB 1.411 32.803 31.823 -0.717 0.000 0.999 210 V HN 1.050 nan 8.190 nan 0.000 0.423 211 S N 2.532 118.180 115.700 -0.087 0.000 2.585 211 S HA 0.175 4.644 4.470 -0.002 0.000 0.273 211 S C 1.106 175.790 174.600 0.140 0.000 1.339 211 S CA 0.217 58.440 58.200 0.038 0.000 1.028 211 S CB 1.179 64.406 63.200 0.046 0.000 0.906 211 S HN 0.874 nan 8.310 nan 0.000 0.528 212 E N 1.450 121.785 120.200 0.226 0.000 2.097 212 E HA -0.270 4.079 4.350 -0.002 0.000 0.196 212 E C 2.182 178.942 176.600 0.267 0.000 1.000 212 E CA 1.324 57.905 56.400 0.301 0.000 0.804 212 E CB -0.093 29.715 29.700 0.180 0.000 0.740 212 E HN 0.777 nan 8.360 nan 0.000 0.454 213 R N -0.340 120.281 120.500 0.200 0.000 2.075 213 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 213 R C 2.314 178.798 176.300 0.307 0.000 1.126 213 R CA 1.189 57.437 56.100 0.246 0.000 0.963 213 R CB -0.228 30.196 30.300 0.207 0.000 0.858 213 R HN 0.220 nan 8.270 nan 0.000 0.435 214 A N 0.043 122.993 122.820 0.217 0.000 1.877 214 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 214 A C 1.870 179.443 177.584 -0.019 0.000 1.186 214 A CA 1.349 53.402 52.037 0.026 0.000 0.620 214 A CB -1.064 17.875 19.000 -0.102 0.000 0.822 214 A HN 0.553 nan 8.150 nan 0.000 0.443 215 W N -0.333 121.007 121.300 0.067 0.000 2.302 215 W HA -0.230 4.429 4.660 -0.002 0.000 0.320 215 W C 2.824 179.368 176.519 0.042 0.000 1.241 215 W CA 1.572 58.949 57.345 0.054 0.000 1.264 215 W CB -0.212 29.285 29.460 0.062 0.000 1.154 215 W HN 0.417 nan 8.180 nan 0.000 0.483 216 A N -0.126 122.875 122.820 0.301 0.000 1.902 216 A HA -0.212 4.108 4.320 -0.002 0.000 0.217 216 A C 1.929 179.586 177.584 0.122 0.000 1.181 216 A CA 1.903 54.054 52.037 0.191 0.000 0.623 216 A CB -0.782 18.319 19.000 0.167 0.000 0.818 216 A HN 0.299 nan 8.150 nan 0.000 0.443 217 K N -0.783 119.660 120.400 0.072 0.000 2.001 217 K HA -0.093 4.226 4.320 -0.002 0.000 0.208 217 K C 2.164 178.743 176.600 -0.036 0.000 1.048 217 K CA 1.641 57.903 56.287 -0.042 0.000 0.932 217 K CB -0.281 32.049 32.500 -0.284 0.000 0.715 217 K HN 0.496 nan 8.250 nan 0.000 0.437 218 M N 0.758 120.338 119.600 -0.032 0.000 2.080 218 M HA -0.207 4.272 4.480 -0.002 0.000 0.260 218 M C 2.057 178.396 176.300 0.065 0.000 1.068 218 M CA 1.797 57.092 55.300 -0.009 0.000 1.109 218 M CB -0.271 32.315 32.600 -0.024 0.000 1.342 218 M HN 0.067 nan 8.290 nan 0.000 0.405 219 K N 0.115 120.597 120.400 0.137 0.000 2.280 219 K HA -0.054 4.265 4.320 -0.002 0.000 0.202 219 K C 1.973 178.620 176.600 0.078 0.000 1.047 219 K CA 1.175 57.540 56.287 0.130 0.000 0.942 219 K CB -0.154 32.442 32.500 0.160 0.000 0.739 219 K HN 0.318 nan 8.250 nan 0.000 0.457 220 A N 1.573 124.430 122.820 0.062 0.000 1.970 220 A HA -0.079 4.240 4.320 -0.002 0.000 0.216 220 A C 0.998 178.601 177.584 0.031 0.000 1.170 220 A CA 0.342 52.406 52.037 0.045 0.000 0.645 220 A CB -0.279 18.747 19.000 0.043 0.000 0.816 220 A HN 0.211 nan 8.150 nan 0.000 0.447 221 N N 0.742 119.455 118.700 0.020 0.000 2.416 221 N HA 0.175 4.914 4.740 -0.002 0.000 0.265 221 N C -2.062 173.459 175.510 0.018 0.000 1.195 221 N CA -1.875 51.181 53.050 0.010 0.000 0.943 221 N CB 0.981 39.458 38.487 -0.017 0.000 1.115 221 N HN -0.037 nan 8.380 nan 0.000 0.481 222 P HA -0.064 nan 4.420 nan 0.000 0.222 222 P C 0.840 178.157 177.300 0.028 0.000 1.147 222 P CA 1.054 64.171 63.100 0.027 0.000 0.790 222 P CB 0.269 31.986 31.700 0.028 0.000 0.780 223 L N -2.060 119.179 121.223 0.027 0.000 2.591 223 L HA 0.178 4.517 4.340 -0.002 0.000 0.228 223 L C 1.080 177.956 176.870 0.009 0.000 1.133 223 L CA -0.478 54.383 54.840 0.035 0.000 0.880 223 L CB -0.622 41.473 42.059 0.059 0.000 1.033 223 L HN -0.142 nan 8.230 nan 0.000 0.450 224 A N 1.059 123.874 122.820 -0.009 0.000 2.488 224 A HA 0.330 4.649 4.320 -0.002 0.000 0.249 224 A C -2.185 175.398 177.584 -0.002 0.000 1.083 224 A CA -1.043 50.973 52.037 -0.035 0.000 0.768 224 A CB -0.449 18.539 19.000 -0.020 0.000 1.017 224 A HN -0.046 nan 8.150 nan 0.000 0.496 225 P HA 0.172 nan 4.420 nan 0.000 0.261 225 P C -0.380 176.960 177.300 0.068 0.000 1.183 225 P CA 0.646 63.762 63.100 0.027 0.000 0.761 225 P CB 0.359 32.066 31.700 0.012 0.000 0.785 226 R N 2.747 123.291 120.500 0.074 0.000 2.744 226 R HA 0.693 5.032 4.340 -0.002 0.000 0.279 226 R C -0.296 176.058 176.300 0.090 0.000 0.977 226 R CA -0.911 55.242 56.100 0.090 0.000 0.906 226 R CB 1.600 31.941 30.300 0.068 0.000 1.197 226 R HN 0.431 nan 8.270 nan 0.000 0.463 227 A N 0.987 123.870 122.820 0.105 0.000 2.560 227 A HA -0.173 4.146 4.320 -0.002 0.000 0.299 227 A C -0.172 177.480 177.584 0.113 0.000 1.484 227 A CA 1.418 53.518 52.037 0.104 0.000 0.749 227 A CB -1.380 17.660 19.000 0.067 0.000 1.072 227 A HN 0.519 nan 8.150 nan 0.000 0.426 228 S N -1.474 114.322 115.700 0.160 0.000 2.537 228 S HA 0.592 5.061 4.470 -0.002 0.000 0.270 228 S C 0.507 175.224 174.600 0.196 0.000 1.142 228 S CA 0.282 58.560 58.200 0.130 0.000 0.870 228 S CB 1.284 64.541 63.200 0.095 0.000 1.112 228 S HN 1.345 nan 8.310 nan 0.000 0.466 229 M N 3.805 123.465 119.600 0.101 0.000 2.267 229 M HA 0.141 4.620 4.480 -0.002 0.000 0.263 229 M C 0.832 177.213 176.300 0.136 0.000 1.063 229 M CA 1.860 57.221 55.300 0.101 0.000 1.090 229 M CB -0.390 32.182 32.600 -0.047 0.000 1.392 229 M HN 0.737 nan 8.290 nan 0.000 0.422 230 L N -0.880 120.393 121.223 0.083 0.000 2.591 230 L HA 0.143 4.482 4.340 -0.002 0.000 0.228 230 L C 0.851 177.752 176.870 0.051 0.000 1.133 230 L CA -0.332 54.523 54.840 0.025 0.000 0.880 230 L CB -0.639 41.406 42.059 -0.024 0.000 1.033 230 L HN 0.133 nan 8.230 nan 0.000 0.450 231 S N 0.070 115.867 115.700 0.161 0.000 2.448 231 S HA 0.310 4.779 4.470 -0.002 0.000 0.279 231 S C 1.147 175.913 174.600 0.278 0.000 1.195 231 S CA -0.472 57.852 58.200 0.207 0.000 1.051 231 S CB 0.699 64.059 63.200 0.268 0.000 0.948 231 S HN 0.175 nan 8.310 nan 0.000 0.493 232 I N 5.407 126.088 120.570 0.186 0.000 2.400 232 I HA -0.068 4.101 4.170 -0.002 0.000 0.248 232 I C 2.330 178.699 176.117 0.419 0.000 1.109 232 I CA 0.807 62.242 61.300 0.225 0.000 1.425 232 I CB -0.335 37.682 38.000 0.027 0.000 1.094 232 I HN 0.707 nan 8.210 nan 0.000 0.425 233 V N -1.106 119.022 119.914 0.358 0.000 2.407 233 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 233 V C 1.882 178.162 176.094 0.309 0.000 1.055 233 V CA 2.026 64.579 62.300 0.422 0.000 1.049 233 V CB -0.873 31.123 31.823 0.288 0.000 0.662 233 V HN 0.284 nan 8.190 nan 0.000 0.455 234 D N -0.271 120.288 120.400 0.264 0.000 2.190 234 D HA -0.182 4.457 4.640 -0.002 0.000 0.200 234 D C 1.491 177.793 176.300 0.002 0.000 0.992 234 D CA 1.840 55.910 54.000 0.115 0.000 0.854 234 D CB -0.377 40.492 40.800 0.115 0.000 0.936 234 D HN 0.778 nan 8.370 nan 0.000 0.462 235 W N 1.143 122.546 121.300 0.172 0.000 3.290 235 W HA 0.194 4.853 4.660 -0.002 0.000 0.287 235 W C 1.993 178.643 176.519 0.218 0.000 1.288 235 W CA -0.454 56.999 57.345 0.181 0.000 1.725 235 W CB -0.072 29.521 29.460 0.223 0.000 1.103 235 W HN 0.012 nan 8.180 nan 0.000 0.670 236 E N 1.002 121.382 120.200 0.300 0.000 2.070 236 E HA -0.254 4.095 4.350 -0.002 0.000 0.197 236 E C 0.775 177.434 176.600 0.098 0.000 1.004 236 E CA 1.613 58.048 56.400 0.059 0.000 0.805 236 E CB -0.219 29.231 29.700 -0.417 0.000 0.744 236 E HN 0.404 nan 8.360 nan 0.000 0.451 237 N N -0.920 117.752 118.700 -0.046 0.000 2.230 237 N HA 0.167 4.906 4.740 -0.002 0.000 0.202 237 N C 0.869 176.102 175.510 -0.461 0.000 1.119 237 N CA 0.276 53.179 53.050 -0.245 0.000 0.851 237 N CB 0.800 39.114 38.487 -0.288 0.000 0.990 237 N HN 0.095 nan 8.380 nan 0.000 0.497 238 A N 1.301 124.021 122.820 -0.165 0.000 2.119 238 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 238 A C 1.762 179.340 177.584 -0.010 0.000 1.153 238 A CA 0.361 52.270 52.037 -0.213 0.000 0.692 238 A CB -0.756 18.207 19.000 -0.062 0.000 0.799 238 A HN 0.671 nan 8.150 nan 0.000 0.458 239 W N -0.174 121.274 121.300 0.247 0.000 2.350 239 W HA -0.010 4.649 4.660 -0.002 0.000 0.289 239 W C 0.691 177.303 176.519 0.155 0.000 1.215 239 W CA 0.755 58.284 57.345 0.308 0.000 1.236 239 W CB -1.217 28.354 29.460 0.185 0.000 1.130 239 W HN 0.351 nan 8.180 nan 0.000 0.541 240 S N 2.363 117.506 115.700 -0.928 0.000 2.528 240 S HA 0.151 4.620 4.470 -0.002 0.000 0.277 240 S C 1.569 175.901 174.600 -0.447 0.000 1.297 240 S CA -0.343 57.290 58.200 -0.945 0.000 1.052 240 S CB 1.019 63.323 63.200 -1.493 0.000 0.917 240 S HN 0.346 nan 8.310 nan 0.000 0.492 241 R N 2.993 123.360 120.500 -0.222 0.000 2.241 241 R HA -0.049 4.290 4.340 -0.002 0.000 0.224 241 R C -0.076 176.101 176.300 -0.204 0.000 1.101 241 R CA 1.561 57.567 56.100 -0.156 0.000 0.995 241 R CB -0.330 29.940 30.300 -0.050 0.000 0.870 241 R HN 0.514 nan 8.270 nan 0.000 0.463 242 D N 0.274 120.524 120.400 -0.250 0.000 2.349 242 D HA 0.102 4.741 4.640 -0.002 0.000 0.214 242 D C -0.210 175.932 176.300 -0.263 0.000 1.063 242 D CA 0.439 54.312 54.000 -0.211 0.000 0.847 242 D CB 0.414 41.107 40.800 -0.179 0.000 0.933 242 D HN 0.107 nan 8.370 nan 0.000 0.513 243 K N 1.510 121.681 120.400 -0.382 0.000 2.267 243 K HA 0.416 4.735 4.320 -0.002 0.000 0.246 243 K C -2.401 173.896 176.600 -0.506 0.000 0.954 243 K CA -1.820 54.217 56.287 -0.417 0.000 0.824 243 K CB 2.203 34.399 32.500 -0.506 0.000 1.167 243 K HN -0.099 nan 8.250 nan 0.000 0.431 244 P HA 0.265 nan 4.420 nan 0.000 0.274 244 P C -0.726 176.166 177.300 -0.681 0.000 1.256 244 P CA -0.310 62.609 63.100 -0.301 0.000 0.795 244 P CB 0.401 32.044 31.700 -0.094 0.000 1.038 245 F N -0.373 119.374 119.950 -0.337 0.000 2.421 245 F HA 0.328 4.854 4.527 -0.001 0.000 0.337 245 F C -1.033 174.411 175.800 -0.592 0.000 1.105 245 F CA -1.994 55.611 58.000 -0.659 0.000 1.049 245 F CB 0.129 38.751 39.000 -0.630 0.000 1.139 245 F HN 0.225 nan 8.300 nan 0.000 0.479 246 P HA -0.129 nan 4.420 nan 0.000 0.216 246 P C -0.634 176.664 177.300 -0.003 0.000 1.150 246 P CA 1.576 64.401 63.100 -0.458 0.000 0.843 246 P CB 0.064 31.310 31.700 -0.756 0.000 0.787 247 F N -5.878 114.096 119.950 0.039 0.000 2.715 247 F HA 0.532 5.058 4.527 -0.002 0.000 0.318 247 F C -0.633 175.229 175.800 0.103 0.000 1.141 247 F CA -1.422 56.656 58.000 0.131 0.000 0.950 247 F CB 0.103 39.213 39.000 0.182 0.000 1.374 247 F HN -0.569 nan 8.300 nan 0.000 0.477 248 T N 3.709 118.445 114.554 0.304 0.000 2.829 248 T HA 0.217 4.566 4.350 -0.002 0.000 0.293 248 T C -2.279 172.335 174.700 -0.145 0.000 0.970 248 T CA -0.505 61.608 62.100 0.022 0.000 1.168 248 T CB -0.164 68.745 68.868 0.068 0.000 0.911 248 T HN 0.391 nan 8.240 nan 0.000 0.535 249 P HA 0.156 nan 4.420 nan 0.000 0.272 249 P C -0.558 176.624 177.300 -0.197 0.000 1.230 249 P CA -0.577 62.082 63.100 -0.735 0.000 0.788 249 P CB 0.572 31.734 31.700 -0.897 0.000 0.949 250 S N 1.171 116.969 115.700 0.164 0.000 2.700 250 S HA 0.063 4.533 4.470 -0.002 0.000 0.321 250 S C 1.738 176.436 174.600 0.163 0.000 1.161 250 S CA -0.575 57.739 58.200 0.190 0.000 1.078 250 S CB -0.721 62.631 63.200 0.254 0.000 1.302 250 S HN 0.207 nan 8.310 nan 0.000 0.540 251 V N 3.144 123.077 119.914 0.031 0.000 2.287 251 V HA -0.194 3.926 4.120 -0.002 0.000 0.248 251 V C 2.313 178.489 176.094 0.137 0.000 1.053 251 V CA 2.117 64.434 62.300 0.029 0.000 1.027 251 V CB -0.766 30.908 31.823 -0.249 0.000 0.646 251 V HN 0.730 nan 8.190 nan 0.000 0.447 252 S N -0.671 115.082 115.700 0.088 0.000 2.383 252 S HA -0.150 4.319 4.470 -0.002 0.000 0.227 252 S C 1.935 176.597 174.600 0.104 0.000 1.026 252 S CA 1.072 59.327 58.200 0.092 0.000 0.981 252 S CB -0.279 62.959 63.200 0.064 0.000 0.818 252 S HN 0.616 nan 8.310 nan 0.000 0.472 253 E N 1.203 121.467 120.200 0.107 0.000 2.153 253 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 253 E C 1.983 178.643 176.600 0.100 0.000 0.988 253 E CA 0.605 57.060 56.400 0.092 0.000 0.811 253 E CB -0.303 29.446 29.700 0.081 0.000 0.746 253 E HN 0.396 nan 8.360 nan 0.000 0.466 254 I N 1.635 122.302 120.570 0.161 0.000 2.252 254 I HA -0.233 3.937 4.170 -0.002 0.000 0.245 254 I C 1.755 177.945 176.117 0.122 0.000 1.102 254 I CA 1.023 62.419 61.300 0.159 0.000 1.385 254 I CB -1.147 37.045 38.000 0.321 0.000 1.064 254 I HN 0.131 nan 8.210 nan 0.000 0.414 255 N N 0.570 119.362 118.700 0.153 0.000 2.104 255 N HA -0.151 4.588 4.740 -0.002 0.000 0.190 255 N C 2.010 177.571 175.510 0.086 0.000 1.024 255 N CA 1.359 54.481 53.050 0.120 0.000 0.853 255 N CB -0.375 38.187 38.487 0.126 0.000 1.008 255 N HN 0.405 nan 8.380 nan 0.000 0.424 256 G N 1.217 110.066 108.800 0.082 0.000 2.421 256 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 256 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 256 G C 1.446 176.387 174.900 0.068 0.000 1.171 256 G CA 0.445 45.589 45.100 0.074 0.000 0.775 256 G HN 0.162 nan 8.290 nan 0.000 0.543 257 L N 1.071 122.326 121.223 0.053 0.000 2.042 257 L HA -0.046 4.293 4.340 -0.002 0.000 0.210 257 L C 2.224 179.115 176.870 0.034 0.000 1.076 257 L CA 2.567 57.429 54.840 0.036 0.000 0.749 257 L CB -0.698 41.362 42.059 0.002 0.000 0.893 257 L HN 0.254 nan 8.230 nan 0.000 0.432 258 D N -1.091 119.327 120.400 0.029 0.000 2.116 258 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 258 D C 2.122 178.445 176.300 0.038 0.000 0.998 258 D CA 1.764 55.779 54.000 0.024 0.000 0.836 258 D CB -0.073 40.743 40.800 0.027 0.000 0.951 258 D HN 0.223 nan 8.370 nan 0.000 0.449 259 V N 0.561 120.503 119.914 0.047 0.000 2.307 259 V HA -0.187 3.932 4.120 -0.002 0.000 0.245 259 V C 2.554 178.676 176.094 0.047 0.000 1.045 259 V CA 1.769 64.095 62.300 0.043 0.000 1.024 259 V CB -0.913 30.941 31.823 0.052 0.000 0.651 259 V HN 0.336 nan 8.190 nan 0.000 0.449 260 A N -0.145 122.720 122.820 0.076 0.000 1.908 260 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 260 A C 2.212 179.862 177.584 0.110 0.000 1.181 260 A CA 1.914 54.015 52.037 0.108 0.000 0.627 260 A CB -0.584 18.498 19.000 0.136 0.000 0.818 260 A HN 0.504 nan 8.150 nan 0.000 0.445 261 L N -0.587 120.696 121.223 0.099 0.000 2.017 261 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 261 L C 2.239 179.187 176.870 0.130 0.000 1.073 261 L CA 1.533 56.454 54.840 0.136 0.000 0.745 261 L CB -0.792 41.327 42.059 0.100 0.000 0.894 261 L HN 0.300 nan 8.230 nan 0.000 0.432 262 D N 0.256 120.697 120.400 0.067 0.000 2.116 262 D HA -0.185 4.455 4.640 -0.002 0.000 0.193 262 D C 2.395 178.700 176.300 0.010 0.000 0.998 262 D CA 1.284 55.303 54.000 0.032 0.000 0.836 262 D CB -0.248 40.560 40.800 0.013 0.000 0.951 262 D HN 0.247 nan 8.370 nan 0.000 0.449 263 L N -0.477 120.738 121.223 -0.012 0.000 2.012 263 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 263 L C 2.506 179.359 176.870 -0.030 0.000 1.073 263 L CA 1.270 56.056 54.840 -0.090 0.000 0.748 263 L CB -0.592 41.312 42.059 -0.259 0.000 0.891 263 L HN 0.115 nan 8.230 nan 0.000 0.431 264 Y N 0.678 120.934 120.300 -0.073 0.000 2.114 264 Y HA -0.245 4.304 4.550 -0.002 0.000 0.284 264 Y C 2.486 178.352 175.900 -0.057 0.000 1.143 264 Y CA 1.562 59.639 58.100 -0.039 0.000 1.135 264 Y CB -0.091 38.387 38.460 0.030 0.000 0.980 264 Y HN -0.035 nan 8.280 nan 0.000 0.499 265 L N 0.350 121.573 121.223 -0.001 0.000 2.042 265 L HA -0.284 4.055 4.340 -0.002 0.000 0.210 265 L C 2.087 178.876 176.870 -0.135 0.000 1.076 265 L CA 1.417 56.197 54.840 -0.100 0.000 0.749 265 L CB -0.710 41.358 42.059 0.015 0.000 0.893 265 L HN 0.329 nan 8.230 nan 0.000 0.432 266 N N -0.111 118.534 118.700 -0.092 0.000 2.142 266 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 266 N C 1.785 177.220 175.510 -0.126 0.000 1.023 266 N CA 1.142 54.135 53.050 -0.095 0.000 0.852 266 N CB -0.151 38.296 38.487 -0.066 0.000 0.998 266 N HN 0.412 nan 8.380 nan 0.000 0.424 267 E N 0.369 120.481 120.200 -0.148 0.000 2.153 267 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 267 E C -0.109 176.359 176.600 -0.220 0.000 0.988 267 E CA 0.694 56.999 56.400 -0.158 0.000 0.811 267 E CB 0.040 29.658 29.700 -0.137 0.000 0.746 267 E HN 0.311 nan 8.360 nan 0.000 0.466 268 G N 0.619 109.227 108.800 -0.319 0.000 3.439 268 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.686 268 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.686 268 G C -2.047 172.482 174.900 -0.619 0.000 1.075 268 G CA -0.307 44.555 45.100 -0.395 0.000 0.926 268 G HN 0.045 nan 8.290 nan 0.000 0.485 269 P HA -0.148 nan 4.420 nan 0.000 0.216 269 P C 1.767 178.044 177.300 -1.705 0.000 1.157 269 P CA 1.888 64.168 63.100 -1.367 0.000 0.880 269 P CB 0.171 31.227 31.700 -1.074 0.000 0.791 270 E N -0.586 118.818 120.200 -1.328 0.000 2.085 270 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 270 E C 2.067 178.404 176.600 -0.438 0.000 0.994 270 E CA 1.396 57.248 56.400 -0.914 0.000 0.801 270 E CB -0.632 28.818 29.700 -0.417 0.000 0.743 270 E HN 0.209 nan 8.360 nan 0.000 0.453 271 A N 1.238 123.841 122.820 -0.362 0.000 1.898 271 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 271 A C 2.570 180.095 177.584 -0.099 0.000 1.181 271 A CA 1.085 53.017 52.037 -0.176 0.000 0.620 271 A CB -0.599 18.303 19.000 -0.163 0.000 0.819 271 A HN 0.105 nan 8.150 nan 0.000 0.442 272 V N -1.204 118.602 119.914 -0.181 0.000 2.295 272 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 272 V C 2.457 178.715 176.094 0.273 0.000 1.049 272 V CA 1.733 64.066 62.300 0.055 0.000 1.024 272 V CB -1.113 30.745 31.823 0.059 0.000 0.648 272 V HN 0.788 nan 8.190 nan 0.000 0.447 273 W N 0.357 121.707 121.300 0.084 0.000 2.363 273 W HA -0.079 4.580 4.660 -0.002 0.000 0.296 273 W C 2.746 179.323 176.519 0.097 0.000 1.212 273 W CA 1.168 58.542 57.345 0.048 0.000 1.260 273 W CB -1.638 27.818 29.460 -0.007 0.000 1.131 273 W HN 0.326 nan 8.180 nan 0.000 0.530 274 A N 1.673 124.644 122.820 0.250 0.000 1.908 274 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 274 A C 2.193 179.860 177.584 0.138 0.000 1.181 274 A CA 2.507 54.637 52.037 0.155 0.000 0.627 274 A CB -0.911 18.135 19.000 0.078 0.000 0.818 274 A HN 0.435 nan 8.150 nan 0.000 0.445 275 R N -1.601 118.988 120.500 0.148 0.000 2.115 275 R HA -0.082 4.257 4.340 -0.002 0.000 0.226 275 R C 1.855 178.210 176.300 0.092 0.000 1.100 275 R CA 1.576 57.732 56.100 0.093 0.000 0.980 275 R CB -0.778 29.556 30.300 0.058 0.000 0.875 275 R HN 0.537 nan 8.270 nan 0.000 0.445 276 H N 1.599 120.734 119.070 0.110 0.000 2.293 276 H HA 0.043 4.598 4.556 -0.002 0.000 0.300 276 H C 2.356 177.711 175.328 0.045 0.000 1.082 276 H CA 2.277 58.388 56.048 0.105 0.000 1.308 276 H CB -0.323 29.522 29.762 0.137 0.000 1.375 276 H HN 0.425 nan 8.280 nan 0.000 0.495 277 A N 0.570 123.504 122.820 0.191 0.000 1.917 277 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 277 A C 2.319 179.915 177.584 0.020 0.000 1.182 277 A CA 1.804 53.892 52.037 0.084 0.000 0.633 277 A CB -0.827 18.224 19.000 0.086 0.000 0.819 277 A HN 0.343 nan 8.150 nan 0.000 0.448 278 L N -0.395 120.841 121.223 0.021 0.000 2.056 278 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 278 L C 2.480 179.307 176.870 -0.072 0.000 1.078 278 L CA 2.765 57.595 54.840 -0.016 0.000 0.749 278 L CB -1.060 40.996 42.059 -0.004 0.000 0.901 278 L HN 0.375 nan 8.230 nan 0.000 0.433 279 T N -0.054 114.440 114.554 -0.100 0.000 2.720 279 T HA -0.177 4.172 4.350 -0.002 0.000 0.268 279 T C 1.891 176.334 174.700 -0.428 0.000 1.037 279 T CA 1.450 63.425 62.100 -0.207 0.000 1.144 279 T CB -0.559 68.204 68.868 -0.175 0.000 0.864 279 T HN 0.516 nan 8.240 nan 0.000 0.444 280 A N 1.428 123.986 122.820 -0.437 0.000 1.898 280 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 280 A C 2.242 179.723 177.584 -0.172 0.000 1.181 280 A CA 1.733 53.510 52.037 -0.434 0.000 0.620 280 A CB -0.513 18.435 19.000 -0.086 0.000 0.819 280 A HN 0.449 nan 8.150 nan 0.000 0.442 281 K N -0.234 120.104 120.400 -0.103 0.000 2.032 281 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 281 K C 2.197 178.763 176.600 -0.057 0.000 1.048 281 K CA 1.305 57.559 56.287 -0.054 0.000 0.927 281 K CB -0.352 32.128 32.500 -0.033 0.000 0.712 281 K HN 0.362 nan 8.250 nan 0.000 0.441 282 A N 1.156 123.930 122.820 -0.077 0.000 1.883 282 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 282 A C 2.097 179.648 177.584 -0.055 0.000 1.186 282 A CA 1.950 53.950 52.037 -0.062 0.000 0.624 282 A CB -0.569 18.391 19.000 -0.066 0.000 0.822 282 A HN 0.461 nan 8.150 nan 0.000 0.444 283 M N -0.144 119.403 119.600 -0.088 0.000 2.065 283 M HA -0.158 4.321 4.480 -0.002 0.000 0.259 283 M C 2.130 178.429 176.300 -0.001 0.000 1.069 283 M CA 1.829 57.110 55.300 -0.032 0.000 1.110 283 M CB -0.436 32.156 32.600 -0.015 0.000 1.328 283 M HN 0.400 nan 8.290 nan 0.000 0.405 284 R N -0.595 119.904 120.500 -0.002 0.000 2.081 284 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 284 R C 2.214 178.516 176.300 0.002 0.000 1.131 284 R CA 1.460 57.568 56.100 0.012 0.000 0.960 284 R CB -0.836 29.472 30.300 0.014 0.000 0.856 284 R HN 0.533 nan 8.270 nan 0.000 0.436 285 A N 0.768 123.583 122.820 -0.008 0.000 1.902 285 A HA -0.094 4.225 4.320 -0.002 0.000 0.217 285 A C 2.391 179.972 177.584 -0.005 0.000 1.181 285 A CA 1.811 53.844 52.037 -0.007 0.000 0.623 285 A CB -1.080 17.912 19.000 -0.012 0.000 0.818 285 A HN 0.474 nan 8.150 nan 0.000 0.443 286 G N -0.680 108.116 108.800 -0.007 0.000 2.402 286 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.216 286 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.216 286 G C 1.516 176.415 174.900 -0.002 0.000 1.162 286 G CA 1.137 46.234 45.100 -0.005 0.000 0.777 286 G HN 0.299 nan 8.290 nan 0.000 0.539 287 V N 1.075 120.989 119.914 0.000 0.000 2.255 287 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 287 V C 3.190 179.288 176.094 0.006 0.000 1.051 287 V CA 2.475 64.776 62.300 0.001 0.000 1.018 287 V CB -0.950 30.876 31.823 0.005 0.000 0.641 287 V HN 0.398 nan 8.190 nan 0.000 0.445 288 T N 0.256 114.814 114.554 0.007 0.000 2.746 288 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 288 T C 2.005 176.708 174.700 0.004 0.000 1.039 288 T CA 1.588 63.693 62.100 0.007 0.000 1.142 288 T CB -0.437 68.434 68.868 0.005 0.000 0.866 288 T HN 0.571 nan 8.240 nan 0.000 0.444 289 A N 2.193 125.014 122.820 0.002 0.000 1.969 289 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 289 A C 2.322 179.907 177.584 0.002 0.000 1.169 289 A CA 1.677 53.714 52.037 0.001 0.000 0.635 289 A CB -0.732 18.268 19.000 -0.001 0.000 0.810 289 A HN 0.714 nan 8.150 nan 0.000 0.445 290 M N -3.078 116.524 119.600 0.003 0.000 2.492 290 M HA 0.337 4.816 4.480 -0.002 0.000 0.262 290 M C 1.185 177.490 176.300 0.008 0.000 1.090 290 M CA 1.460 56.763 55.300 0.004 0.000 1.110 290 M CB 0.126 32.728 32.600 0.003 0.000 1.407 290 M HN 0.641 nan 8.290 nan 0.000 0.470 291 G N 1.355 110.160 108.800 0.009 0.000 2.164 291 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.154 291 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.154 291 G C -0.300 174.609 174.900 0.015 0.000 1.014 291 G CA -0.383 44.724 45.100 0.011 0.000 0.683 291 G HN 0.398 nan 8.290 nan 0.000 0.500 292 L N 0.600 121.832 121.223 0.015 0.000 2.376 292 L HA 0.807 5.146 4.340 -0.002 0.000 0.267 292 L C 0.408 177.294 176.870 0.027 0.000 1.035 292 L CA -0.983 53.870 54.840 0.021 0.000 0.800 292 L CB 1.853 43.922 42.059 0.016 0.000 1.290 292 L HN 0.099 nan 8.230 nan 0.000 0.462 293 S N -0.062 115.664 115.700 0.042 0.000 2.473 293 S HA 0.407 4.876 4.470 -0.002 0.000 0.307 293 S C -0.461 174.186 174.600 0.077 0.000 1.094 293 S CA -0.630 57.600 58.200 0.049 0.000 1.070 293 S CB 1.858 65.089 63.200 0.052 0.000 1.019 293 S HN 0.228 nan 8.310 nan 0.000 0.480 294 V N 4.891 124.846 119.914 0.067 0.000 2.673 294 V HA -0.027 4.092 4.120 -0.002 0.000 0.303 294 V C 1.338 177.522 176.094 0.149 0.000 1.046 294 V CA 0.098 62.458 62.300 0.099 0.000 1.126 294 V CB 0.281 32.142 31.823 0.064 0.000 0.934 294 V HN 1.070 nan 8.190 nan 0.000 0.487 295 W N 4.344 125.647 121.300 0.004 0.000 2.358 295 W HA -0.080 4.579 4.660 -0.001 0.000 0.303 295 W C 1.312 177.843 176.519 0.020 0.000 1.208 295 W CA 0.766 58.119 57.345 0.013 0.000 1.274 295 W CB 0.087 29.558 29.460 0.018 0.000 1.138 295 W HN 0.683 nan 8.180 nan 0.000 0.515 296 A N 1.057 123.899 122.820 0.038 0.000 2.587 296 A HA 0.232 4.551 4.320 -0.002 0.000 0.235 296 A C 1.358 178.846 177.584 -0.161 0.000 1.044 296 A CA 0.786 52.779 52.037 -0.072 0.000 0.754 296 A CB 0.247 19.259 19.000 0.021 0.000 0.968 296 A HN 0.525 nan 8.150 nan 0.000 0.509 297 A N 2.339 125.041 122.820 -0.196 0.000 1.978 297 A HA 0.197 4.516 4.320 -0.002 0.000 0.220 297 A C 1.387 178.914 177.584 -0.095 0.000 1.170 297 A CA 1.924 53.861 52.037 -0.167 0.000 0.636 297 A CB -0.590 18.327 19.000 -0.139 0.000 0.810 297 A HN 2.072 nan 8.150 nan 0.000 0.448 298 S N -2.691 112.971 115.700 -0.064 0.000 2.588 298 S HA 0.452 4.921 4.470 -0.002 0.000 0.275 298 S C -0.032 174.554 174.600 -0.023 0.000 1.130 298 S CA 0.082 58.259 58.200 -0.039 0.000 0.855 298 S CB 1.518 64.700 63.200 -0.031 0.000 1.116 298 S HN 0.149 nan 8.310 nan 0.000 0.472 299 D N 1.570 121.961 120.400 -0.015 0.000 2.178 299 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 299 D C 2.081 178.376 176.300 -0.007 0.000 0.980 299 D CA 2.010 56.006 54.000 -0.007 0.000 0.842 299 D CB -0.062 40.735 40.800 -0.006 0.000 0.948 299 D HN 0.634 nan 8.370 nan 0.000 0.472 300 S N -0.109 115.586 115.700 -0.009 0.000 2.442 300 S HA -0.174 4.295 4.470 -0.002 0.000 0.236 300 S C 1.974 176.568 174.600 -0.010 0.000 1.007 300 S CA 0.996 59.191 58.200 -0.008 0.000 0.965 300 S CB -0.799 62.397 63.200 -0.007 0.000 0.773 300 S HN 0.612 nan 8.310 nan 0.000 0.504 301 I N -1.537 119.027 120.570 -0.009 0.000 4.018 301 I HA 0.580 4.749 4.170 -0.002 0.000 0.337 301 I C 0.663 176.774 176.117 -0.010 0.000 1.327 301 I CA -0.692 60.603 61.300 -0.008 0.000 1.100 301 I CB -0.043 37.956 38.000 -0.001 0.000 1.025 301 I HN 0.216 nan 8.210 nan 0.000 0.396 302 A N 1.443 124.259 122.820 -0.007 0.000 2.440 302 A HA 0.430 4.749 4.320 -0.002 0.000 0.251 302 A C 0.452 178.010 177.584 -0.044 0.000 1.089 302 A CA 0.004 52.042 52.037 0.003 0.000 0.779 302 A CB 0.355 19.367 19.000 0.019 0.000 1.022 302 A HN 0.419 nan 8.150 nan 0.000 0.492 303 S N 2.550 118.201 115.700 -0.082 0.000 2.564 303 S HA 0.367 4.836 4.470 -0.002 0.000 0.278 303 S C -1.217 173.312 174.600 -0.119 0.000 1.333 303 S CA -1.086 56.964 58.200 -0.250 0.000 1.048 303 S CB 0.560 63.368 63.200 -0.654 0.000 0.900 303 S HN 0.580 nan 8.310 nan 0.000 0.505 304 P HA 0.067 nan 4.420 nan 0.000 0.245 304 P C 0.759 178.134 177.300 0.125 0.000 1.212 304 P CA 0.607 63.714 63.100 0.012 0.000 0.774 304 P CB -0.187 31.513 31.700 0.000 0.000 0.999 305 T N -5.372 109.191 114.554 0.016 0.000 3.040 305 T HA 0.232 4.581 4.350 -0.002 0.000 0.266 305 T C 0.248 174.999 174.700 0.085 0.000 1.005 305 T CA -0.026 62.155 62.100 0.134 0.000 0.906 305 T CB -0.159 68.756 68.868 0.078 0.000 1.082 305 T HN -0.130 nan 8.240 nan 0.000 0.531 306 T N 1.431 116.012 114.554 0.046 0.000 3.291 306 T HA 0.443 4.792 4.350 -0.002 0.000 0.344 306 T C -1.315 173.401 174.700 0.028 0.000 1.293 306 T CA -0.553 61.526 62.100 -0.035 0.000 1.108 306 T CB 2.059 71.023 68.868 0.160 0.000 1.231 306 T HN 0.060 nan 8.240 nan 0.000 0.474 307 T N 2.658 117.190 114.554 -0.035 0.000 2.772 307 T HA 0.684 5.033 4.350 -0.002 0.000 0.288 307 T C -0.021 174.684 174.700 0.008 0.000 0.994 307 T CA -0.505 61.647 62.100 0.087 0.000 0.951 307 T CB 1.086 70.089 68.868 0.224 0.000 0.933 307 T HN 0.793 nan 8.240 nan 0.000 0.447 308 A N 3.414 126.270 122.820 0.060 0.000 2.290 308 A HA 0.698 5.017 4.320 -0.002 0.000 0.310 308 A C -0.254 177.376 177.584 0.077 0.000 1.202 308 A CA -0.558 51.499 52.037 0.032 0.000 0.837 308 A CB 0.511 19.548 19.000 0.061 0.000 1.139 308 A HN 0.676 nan 8.150 nan 0.000 0.509 309 V N 3.674 123.589 119.914 0.001 0.000 2.378 309 V HA 0.339 4.458 4.120 -0.002 0.000 0.288 309 V C 0.588 176.711 176.094 0.047 0.000 1.016 309 V CA -0.695 61.622 62.300 0.029 0.000 0.840 309 V CB 1.276 33.069 31.823 -0.050 0.000 0.994 309 V HN 1.018 nan 8.190 nan 0.000 0.431 310 R N 2.960 123.559 120.500 0.166 0.000 2.522 310 R HA 0.128 4.467 4.340 -0.002 0.000 0.284 310 R C 0.056 176.409 176.300 0.088 0.000 1.032 310 R CA 0.036 56.264 56.100 0.213 0.000 1.049 310 R CB 0.385 30.895 30.300 0.351 0.000 0.956 310 R HN 0.771 nan 8.270 nan 0.000 0.422 311 T N 8.292 122.870 114.554 0.040 0.000 2.853 311 T HA 0.130 4.479 4.350 -0.002 0.000 0.298 311 T C -2.209 172.520 174.700 0.048 0.000 0.978 311 T CA -0.830 61.284 62.100 0.022 0.000 1.152 311 T CB 0.858 69.722 68.868 -0.008 0.000 0.914 311 T HN 0.520 nan 8.240 nan 0.000 0.539 312 P HA 0.072 nan 4.420 nan 0.000 0.265 312 P C -0.259 177.063 177.300 0.037 0.000 1.193 312 P CA -0.286 62.838 63.100 0.041 0.000 0.765 312 P CB 0.331 32.051 31.700 0.033 0.000 0.823 313 D N 2.074 122.498 120.400 0.040 0.000 2.533 313 D HA 0.195 4.834 4.640 -0.002 0.000 0.236 313 D C 1.666 177.980 176.300 0.024 0.000 1.137 313 D CA 1.981 56.000 54.000 0.033 0.000 0.867 313 D CB -0.030 40.789 40.800 0.031 0.000 1.170 313 D HN 0.660 nan 8.370 nan 0.000 0.474 314 G N 0.915 109.726 108.800 0.019 0.000 2.279 314 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.223 314 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.223 314 G C 0.349 175.258 174.900 0.015 0.000 1.015 314 G CA 0.030 45.139 45.100 0.015 0.000 0.621 314 G HN 0.556 nan 8.290 nan 0.000 0.506 315 V N 2.351 122.276 119.914 0.018 0.000 2.583 315 V HA 0.448 4.567 4.120 -0.002 0.000 0.287 315 V C 0.258 176.359 176.094 0.012 0.000 1.051 315 V CA -0.095 62.216 62.300 0.018 0.000 1.010 315 V CB 1.720 33.557 31.823 0.023 0.000 0.988 315 V HN 0.396 nan 8.190 nan 0.000 0.478 316 D N 4.006 124.414 120.400 0.012 0.000 2.374 316 D HA 0.025 4.665 4.640 -0.002 0.000 0.240 316 D C 1.035 177.340 176.300 0.009 0.000 1.229 316 D CA -0.001 54.003 54.000 0.007 0.000 0.895 316 D CB 1.051 41.855 40.800 0.007 0.000 1.046 316 D HN 0.634 nan 8.370 nan 0.000 0.498 317 E N 4.154 124.354 120.200 -0.000 0.000 2.110 317 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 317 E C 1.435 178.041 176.600 0.010 0.000 0.988 317 E CA 0.861 57.262 56.400 0.000 0.000 0.804 317 E CB 0.189 29.874 29.700 -0.025 0.000 0.745 317 E HN 0.594 nan 8.360 nan 0.000 0.458 318 K N 0.194 120.595 120.400 0.001 0.000 2.026 318 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 318 K C 2.093 178.701 176.600 0.014 0.000 1.048 318 K CA 1.403 57.692 56.287 0.004 0.000 0.929 318 K CB -0.233 32.264 32.500 -0.005 0.000 0.713 318 K HN 0.072 nan 8.250 nan 0.000 0.439 319 A N 1.356 124.184 122.820 0.013 0.000 1.972 319 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 319 A C 2.082 179.684 177.584 0.029 0.000 1.169 319 A CA 1.404 53.450 52.037 0.015 0.000 0.635 319 A CB -0.605 18.402 19.000 0.012 0.000 0.810 319 A HN 0.435 nan 8.150 nan 0.000 0.446 320 L N -0.403 120.846 121.223 0.043 0.000 1.994 320 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 320 L C 2.526 179.458 176.870 0.104 0.000 1.071 320 L CA 2.080 56.965 54.840 0.074 0.000 0.745 320 L CB -0.426 41.677 42.059 0.074 0.000 0.892 320 L HN 0.332 nan 8.230 nan 0.000 0.431 321 R N -1.036 119.524 120.500 0.100 0.000 2.081 321 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 321 R C 2.328 178.651 176.300 0.038 0.000 1.131 321 R CA 1.926 58.095 56.100 0.115 0.000 0.960 321 R CB -0.342 30.014 30.300 0.095 0.000 0.856 321 R HN 0.571 nan 8.270 nan 0.000 0.436 322 Q N -0.313 119.498 119.800 0.019 0.000 2.096 322 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 322 Q C 2.165 178.155 176.000 -0.018 0.000 0.982 322 Q CA 1.718 57.517 55.803 -0.007 0.000 0.850 322 Q CB -0.163 28.572 28.738 -0.005 0.000 0.901 322 Q HN 0.367 nan 8.270 nan 0.000 0.422 323 A N 1.043 123.862 122.820 -0.001 0.000 1.902 323 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 323 A C 2.305 179.863 177.584 -0.043 0.000 1.181 323 A CA 1.557 53.580 52.037 -0.024 0.000 0.623 323 A CB -0.778 18.229 19.000 0.012 0.000 0.818 323 A HN 0.409 nan 8.150 nan 0.000 0.443 324 A N -0.551 122.297 122.820 0.046 0.000 1.933 324 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 324 A C 2.270 179.813 177.584 -0.068 0.000 1.175 324 A CA 1.726 53.821 52.037 0.097 0.000 0.628 324 A CB -0.446 18.632 19.000 0.130 0.000 0.814 324 A HN 0.545 nan 8.150 nan 0.000 0.444 325 R N -0.763 119.660 120.500 -0.127 0.000 2.075 325 R HA 0.032 4.371 4.340 -0.002 0.000 0.226 325 R C 2.321 178.559 176.300 -0.102 0.000 1.114 325 R CA 1.143 57.142 56.100 -0.170 0.000 0.972 325 R CB -0.296 29.913 30.300 -0.151 0.000 0.869 325 R HN 0.436 nan 8.270 nan 0.000 0.437 326 A N 0.843 123.629 122.820 -0.057 0.000 1.930 326 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 326 A C 2.077 179.670 177.584 0.015 0.000 1.175 326 A CA 1.018 53.059 52.037 0.007 0.000 0.627 326 A CB -0.207 18.771 19.000 -0.037 0.000 0.815 326 A HN 0.292 nan 8.150 nan 0.000 0.443 327 R N -2.351 118.019 120.500 -0.216 0.000 2.090 327 R HA 0.058 4.397 4.340 -0.002 0.000 0.219 327 R C 1.167 177.247 176.300 -0.368 0.000 1.100 327 R CA 1.484 57.283 56.100 -0.500 0.000 0.991 327 R CB -0.164 29.431 30.300 -1.176 0.000 0.893 327 R HN 0.706 nan 8.270 nan 0.000 0.443 328 Y N -1.625 118.732 120.300 0.095 0.000 2.453 328 Y HA 0.334 4.883 4.550 -0.001 0.000 0.247 328 Y C 1.220 176.933 175.900 -0.311 0.000 1.124 328 Y CA -0.030 58.074 58.100 0.007 0.000 1.243 328 Y CB 1.304 39.751 38.460 -0.022 0.000 1.213 328 Y HN 0.194 nan 8.280 nan 0.000 0.523 329 G N 1.278 109.749 108.800 -0.547 0.000 2.160 329 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.251 329 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.251 329 G C -0.430 174.187 174.900 -0.472 0.000 1.008 329 G CA 0.289 44.815 45.100 -0.957 0.000 0.724 329 G HN 0.146 nan 8.290 nan 0.000 0.514 330 V N 0.299 120.004 119.914 -0.348 0.000 2.448 330 V HA 0.636 4.755 4.120 -0.002 0.000 0.295 330 V C 0.356 176.095 176.094 -0.591 0.000 1.025 330 V CA -0.875 61.179 62.300 -0.410 0.000 0.859 330 V CB 2.029 33.625 31.823 -0.379 0.000 0.988 330 V HN 0.284 nan 8.190 nan 0.000 0.431 331 V N 5.454 125.052 119.914 -0.526 0.000 2.370 331 V HA 0.551 4.670 4.120 -0.002 0.000 0.283 331 V C -0.531 175.320 176.094 -0.405 0.000 1.023 331 V CA -0.437 61.613 62.300 -0.417 0.000 0.857 331 V CB 1.170 32.862 31.823 -0.219 0.000 0.985 331 V HN 0.607 nan 8.190 nan 0.000 0.443 332 F N 1.116 121.041 119.950 -0.042 0.000 2.497 332 F HA 0.599 5.125 4.527 -0.001 0.000 0.331 332 F C 0.867 176.637 175.800 -0.050 0.000 1.060 332 F CA -1.065 56.908 58.000 -0.045 0.000 0.989 332 F CB 1.556 40.538 39.000 -0.030 0.000 1.245 332 F HN 0.336 nan 8.300 nan 0.000 0.486 333 S N 0.280 116.080 115.700 0.168 0.000 2.562 333 S HA 0.413 4.882 4.470 -0.002 0.000 0.275 333 S C -0.108 174.512 174.600 0.034 0.000 1.281 333 S CA -0.857 57.377 58.200 0.057 0.000 1.045 333 S CB 0.980 64.188 63.200 0.014 0.000 0.962 333 S HN 0.677 nan 8.310 nan 0.000 0.503 334 S N 2.446 118.150 115.700 0.007 0.000 2.617 334 S HA 0.527 4.996 4.470 -0.002 0.000 0.259 334 S C 0.850 175.415 174.600 -0.057 0.000 1.301 334 S CA -0.515 57.670 58.200 -0.025 0.000 0.984 334 S CB 0.083 63.266 63.200 -0.028 0.000 0.954 334 S HN 0.804 nan 8.310 nan 0.000 0.572 335 G N -0.308 108.434 108.800 -0.097 0.000 2.611 335 G HA2 0.447 4.407 3.960 -0.002 0.000 0.273 335 G HA3 0.447 4.407 3.960 -0.002 0.000 0.273 335 G C -0.384 174.464 174.900 -0.087 0.000 1.305 335 G CA -0.781 44.245 45.100 -0.123 0.000 1.010 335 G HN 0.893 nan 8.290 nan 0.000 0.509 336 R N -1.554 118.895 120.500 -0.086 0.000 2.698 336 R HA 0.516 4.855 4.340 -0.002 0.000 0.275 336 R C 0.770 177.021 176.300 -0.082 0.000 1.001 336 R CA 0.345 56.395 56.100 -0.084 0.000 0.896 336 R CB 1.327 31.575 30.300 -0.088 0.000 1.218 336 R HN 1.334 nan 8.270 nan 0.000 0.462 337 G N 2.699 111.444 108.800 -0.091 0.000 2.660 337 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.321 337 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.321 337 G C 0.379 175.254 174.900 -0.041 0.000 1.246 337 G CA 0.563 45.618 45.100 -0.074 0.000 1.000 337 G HN 0.671 nan 8.290 nan 0.000 0.550 338 E N 1.512 121.724 120.200 0.019 0.000 2.516 338 E HA 0.007 4.356 4.350 -0.002 0.000 0.199 338 E C 2.491 179.080 176.600 -0.018 0.000 1.069 338 E CA 1.576 57.957 56.400 -0.031 0.000 0.876 338 E CB -0.348 29.238 29.700 -0.191 0.000 0.843 338 E HN 0.808 nan 8.360 nan 0.000 0.530 339 T N -1.982 112.565 114.554 -0.011 0.000 3.040 339 T HA 0.120 4.469 4.350 -0.002 0.000 0.250 339 T C 0.802 175.383 174.700 -0.197 0.000 1.058 339 T CA -0.463 61.538 62.100 -0.166 0.000 0.988 339 T CB -0.081 68.649 68.868 -0.230 0.000 0.993 339 T HN -0.051 nan 8.240 nan 0.000 0.519 340 L N 2.438 123.588 121.223 -0.122 0.000 2.499 340 L HA 0.521 4.860 4.340 -0.002 0.000 0.273 340 L C 1.404 178.210 176.870 -0.106 0.000 1.195 340 L CA 1.643 56.419 54.840 -0.107 0.000 0.882 340 L CB -0.124 41.887 42.059 -0.079 0.000 1.133 340 L HN 0.534 nan 8.230 nan 0.000 0.483 341 G N 3.240 111.980 108.800 -0.100 0.000 2.234 341 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 341 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 341 G C 1.180 176.016 174.900 -0.107 0.000 0.987 341 G CA 0.644 45.694 45.100 -0.083 0.000 0.625 341 G HN 0.647 nan 8.290 nan 0.000 0.532 342 K N -0.548 119.739 120.400 -0.188 0.000 2.334 342 K HA 0.441 4.760 4.320 -0.002 0.000 0.195 342 K C 0.585 176.988 176.600 -0.330 0.000 1.045 342 K CA 1.222 57.353 56.287 -0.260 0.000 1.004 342 K CB 0.233 32.466 32.500 -0.446 0.000 0.837 342 K HN 0.710 nan 8.250 nan 0.000 0.510 343 L N -3.670 117.355 121.223 -0.329 0.000 2.710 343 L HA 0.449 4.788 4.340 -0.002 0.000 0.260 343 L C -1.005 175.751 176.870 -0.191 0.000 0.993 343 L CA -0.889 53.776 54.840 -0.293 0.000 0.877 343 L CB 1.705 43.436 42.059 -0.548 0.000 1.461 343 L HN -0.321 nan 8.230 nan 0.000 0.413 344 T N 0.170 114.638 114.554 -0.144 0.000 2.888 344 T HA 0.728 5.078 4.350 -0.002 0.000 0.284 344 T C -0.510 174.097 174.700 -0.155 0.000 1.017 344 T CA -0.658 61.367 62.100 -0.125 0.000 1.022 344 T CB 1.487 70.278 68.868 -0.128 0.000 1.013 344 T HN 0.590 nan 8.240 nan 0.000 0.465 345 R N 1.615 122.041 120.500 -0.123 0.000 2.494 345 R HA 0.602 4.941 4.340 -0.002 0.000 0.305 345 R C -1.168 175.049 176.300 -0.139 0.000 0.959 345 R CA -0.827 55.201 56.100 -0.120 0.000 0.864 345 R CB 1.378 31.634 30.300 -0.074 0.000 1.159 345 R HN 0.418 nan 8.270 nan 0.000 0.446 346 I N 1.650 122.096 120.570 -0.206 0.000 2.382 346 I HA 0.268 4.437 4.170 -0.002 0.000 0.285 346 I C 0.727 176.622 176.117 -0.370 0.000 1.007 346 I CA -0.206 60.975 61.300 -0.200 0.000 1.142 346 I CB 1.915 39.777 38.000 -0.230 0.000 1.289 346 I HN 0.642 nan 8.210 nan 0.000 0.453 347 G N 4.734 113.389 108.800 -0.242 0.000 2.432 347 G HA2 0.329 4.289 3.960 -0.002 0.000 0.257 347 G HA3 0.329 4.289 3.960 -0.002 0.000 0.257 347 G C -0.373 174.280 174.900 -0.411 0.000 1.238 347 G CA -0.315 44.611 45.100 -0.291 0.000 0.838 347 G HN 0.626 nan 8.290 nan 0.000 0.547 348 H N 2.134 121.234 119.070 0.051 0.000 2.645 348 H HA 0.359 4.914 4.556 -0.002 0.000 0.257 348 H C -0.348 175.011 175.328 0.051 0.000 1.269 348 H CA -0.302 55.760 56.048 0.023 0.000 1.409 348 H CB 0.492 30.274 29.762 0.034 0.000 1.434 348 H HN 0.307 nan 8.280 nan 0.000 0.505 349 M N 0.836 120.468 119.600 0.053 0.000 2.213 349 M HA 0.350 4.829 4.480 -0.002 0.000 0.286 349 M C 0.930 177.238 176.300 0.014 0.000 1.008 349 M CA -0.309 55.066 55.300 0.125 0.000 0.937 349 M CB 2.725 35.365 32.600 0.068 0.000 1.600 349 M HN 0.748 nan 8.290 nan 0.000 0.450 350 G N 4.158 113.075 108.800 0.196 0.000 2.692 350 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.339 350 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.339 350 G C -1.356 173.420 174.900 -0.206 0.000 1.226 350 G CA 0.634 45.767 45.100 0.054 0.000 0.979 350 G HN 0.536 nan 8.290 nan 0.000 0.549 351 P HA -0.054 nan 4.420 nan 0.000 0.221 351 P C 1.746 178.970 177.300 -0.126 0.000 1.145 351 P CA 3.032 65.886 63.100 -0.409 0.000 0.795 351 P CB -0.476 30.872 31.700 -0.587 0.000 0.775 352 T N -4.016 110.427 114.554 -0.185 0.000 3.107 352 T HA 0.336 4.685 4.350 -0.002 0.000 0.249 352 T C 1.210 175.947 174.700 0.062 0.000 1.096 352 T CA 0.036 62.043 62.100 -0.156 0.000 1.012 352 T CB -0.580 68.155 68.868 -0.223 0.000 0.977 352 T HN 0.025 nan 8.240 nan 0.000 0.527 353 A N 2.199 124.986 122.820 -0.055 0.000 3.063 353 A HA 0.467 4.786 4.320 -0.002 0.000 0.263 353 A C 0.062 177.634 177.584 -0.021 0.000 1.736 353 A CA -0.490 51.460 52.037 -0.145 0.000 1.408 353 A CB -0.232 18.307 19.000 -0.768 0.000 1.108 353 A HN 0.420 nan 8.150 nan 0.000 0.621 354 Q N 0.384 120.258 119.800 0.124 0.000 2.305 354 Q HA 0.264 4.603 4.340 -0.002 0.000 0.271 354 Q C -2.426 173.576 176.000 0.003 0.000 1.046 354 Q CA -1.882 53.953 55.803 0.054 0.000 0.798 354 Q CB 2.028 30.790 28.738 0.039 0.000 1.286 354 Q HN 0.161 nan 8.270 nan 0.000 0.435 355 P HA -0.151 nan 4.420 nan 0.000 0.217 355 P C 1.320 178.573 177.300 -0.079 0.000 1.148 355 P CA 0.864 63.929 63.100 -0.058 0.000 0.828 355 P CB 0.288 31.953 31.700 -0.058 0.000 0.783 356 I N -1.901 118.568 120.570 -0.169 0.000 2.361 356 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 356 I C 1.830 177.837 176.117 -0.184 0.000 1.133 356 I CA 1.466 62.635 61.300 -0.217 0.000 1.413 356 I CB -0.607 37.207 38.000 -0.309 0.000 1.073 356 I HN -0.032 nan 8.210 nan 0.000 0.424 357 Y N -0.078 120.231 120.300 0.015 0.000 2.352 357 Y HA -0.139 4.410 4.550 -0.002 0.000 0.292 357 Y C 2.476 178.417 175.900 0.068 0.000 1.136 357 Y CA 0.575 58.699 58.100 0.040 0.000 1.227 357 Y CB -0.555 37.934 38.460 0.047 0.000 0.991 357 Y HN 0.230 nan 8.280 nan 0.000 0.545 358 A N 0.339 123.259 122.820 0.166 0.000 1.972 358 A HA -0.156 4.164 4.320 -0.002 0.000 0.219 358 A C 2.054 179.688 177.584 0.083 0.000 1.169 358 A CA 1.408 53.512 52.037 0.111 0.000 0.635 358 A CB -0.591 18.410 19.000 0.001 0.000 0.810 358 A HN 0.355 nan 8.150 nan 0.000 0.446 359 I N -0.101 120.497 120.570 0.047 0.000 2.202 359 I HA -0.189 3.980 4.170 -0.002 0.000 0.242 359 I C 2.968 179.110 176.117 0.042 0.000 1.091 359 I CA 1.337 62.650 61.300 0.022 0.000 1.368 359 I CB -1.700 36.293 38.000 -0.012 0.000 1.058 359 I HN 0.350 nan 8.210 nan 0.000 0.410 360 A N 1.074 123.938 122.820 0.073 0.000 1.883 360 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 360 A C 2.574 180.235 177.584 0.127 0.000 1.186 360 A CA 2.368 54.458 52.037 0.089 0.000 0.624 360 A CB -0.907 18.184 19.000 0.152 0.000 0.822 360 A HN 0.422 nan 8.150 nan 0.000 0.444 361 A N -0.448 122.497 122.820 0.208 0.000 1.902 361 A HA -0.034 4.285 4.320 -0.002 0.000 0.217 361 A C 2.177 179.894 177.584 0.221 0.000 1.181 361 A CA 1.505 53.747 52.037 0.342 0.000 0.623 361 A CB -0.632 18.575 19.000 0.346 0.000 0.818 361 A HN 0.476 nan 8.150 nan 0.000 0.443 362 L N -0.669 120.615 121.223 0.102 0.000 2.079 362 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 362 L C 2.748 179.629 176.870 0.018 0.000 1.081 362 L CA 1.785 56.649 54.840 0.039 0.000 0.752 362 L CB -0.705 41.365 42.059 0.018 0.000 0.896 362 L HN 0.364 nan 8.230 nan 0.000 0.433 363 T N -0.543 114.006 114.554 -0.008 0.000 2.812 363 T HA -0.057 4.292 4.350 -0.002 0.000 0.264 363 T C 2.013 176.582 174.700 -0.218 0.000 1.042 363 T CA 1.091 63.128 62.100 -0.105 0.000 1.140 363 T CB -0.157 68.634 68.868 -0.128 0.000 0.870 363 T HN 0.414 nan 8.240 nan 0.000 0.445 364 A N 1.310 124.045 122.820 -0.142 0.000 1.898 364 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 364 A C 2.241 179.948 177.584 0.204 0.000 1.181 364 A CA 1.212 53.174 52.037 -0.124 0.000 0.620 364 A CB -0.795 18.260 19.000 0.091 0.000 0.819 364 A HN 0.401 nan 8.150 nan 0.000 0.442 365 L N 0.001 121.410 121.223 0.310 0.000 2.027 365 L HA 0.007 4.346 4.340 -0.002 0.000 0.206 365 L C 2.436 179.375 176.870 0.115 0.000 1.074 365 L CA 2.378 57.356 54.840 0.230 0.000 0.745 365 L CB -1.005 41.037 42.059 -0.028 0.000 0.898 365 L HN 0.296 nan 8.230 nan 0.000 0.433 366 G N -1.077 107.753 108.800 0.049 0.000 2.440 366 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.218 366 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.218 366 G C 1.507 176.437 174.900 0.050 0.000 1.154 366 G CA 0.637 45.754 45.100 0.029 0.000 0.767 366 G HN 0.611 nan 8.290 nan 0.000 0.552 367 G N 1.161 109.969 108.800 0.013 0.000 2.446 367 G HA2 0.004 3.963 3.960 -0.002 0.000 0.217 367 G HA3 0.004 3.963 3.960 -0.002 0.000 0.217 367 G C 2.085 177.168 174.900 0.305 0.000 1.168 367 G CA 1.662 46.820 45.100 0.097 0.000 0.771 367 G HN 0.674 nan 8.290 nan 0.000 0.551 368 A N 0.300 123.342 122.820 0.369 0.000 1.933 368 A HA 0.020 4.339 4.320 -0.002 0.000 0.218 368 A C 2.456 180.134 177.584 0.156 0.000 1.175 368 A CA 1.942 54.142 52.037 0.272 0.000 0.628 368 A CB -0.328 18.834 19.000 0.271 0.000 0.814 368 A HN 0.316 nan 8.150 nan 0.000 0.444 369 M N -0.099 119.577 119.600 0.128 0.000 2.099 369 M HA -0.137 4.343 4.480 -0.002 0.000 0.262 369 M C 1.721 178.064 176.300 0.071 0.000 1.067 369 M CA 1.520 56.869 55.300 0.082 0.000 1.124 369 M CB -1.600 31.037 32.600 0.061 0.000 1.353 369 M HN 0.563 nan 8.290 nan 0.000 0.410 370 N N 0.082 118.829 118.700 0.078 0.000 2.309 370 N HA -0.041 4.698 4.740 -0.002 0.000 0.182 370 N C 1.641 177.192 175.510 0.069 0.000 1.018 370 N CA 0.826 53.915 53.050 0.066 0.000 0.876 370 N CB 0.005 38.529 38.487 0.062 0.000 0.972 370 N HN 0.301 nan 8.380 nan 0.000 0.434 371 A N 1.093 123.967 122.820 0.089 0.000 2.015 371 A HA 0.109 4.428 4.320 -0.002 0.000 0.219 371 A C 2.095 179.710 177.584 0.051 0.000 1.163 371 A CA 1.167 53.246 52.037 0.071 0.000 0.646 371 A CB -0.290 18.756 19.000 0.077 0.000 0.806 371 A HN 0.305 nan 8.150 nan 0.000 0.448 372 A N -1.659 121.194 122.820 0.054 0.000 2.259 372 A HA 0.419 4.738 4.320 -0.002 0.000 0.208 372 A C 1.666 179.271 177.584 0.034 0.000 1.201 372 A CA 1.137 53.198 52.037 0.040 0.000 0.824 372 A CB -0.957 18.069 19.000 0.042 0.000 0.838 372 A HN 1.784 nan 8.150 nan 0.000 0.485 373 G N -1.059 107.763 108.800 0.035 0.000 2.176 373 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.232 373 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.232 373 G C 0.365 175.282 174.900 0.029 0.000 0.986 373 G CA 0.036 45.154 45.100 0.029 0.000 0.643 373 G HN 0.470 nan 8.290 nan 0.000 0.522 374 R N 0.250 120.770 120.500 0.033 0.000 2.738 374 R HA 0.585 4.924 4.340 -0.002 0.000 0.275 374 R C 0.457 176.774 176.300 0.029 0.000 1.121 374 R CA -0.198 55.920 56.100 0.030 0.000 1.207 374 R CB 0.085 30.404 30.300 0.032 0.000 1.141 374 R HN 0.327 nan 8.270 nan 0.000 0.571 375 K N 1.374 121.788 120.400 0.024 0.000 3.084 375 K HA 0.331 4.650 4.320 -0.002 0.000 0.172 375 K C -0.396 176.216 176.600 0.020 0.000 1.078 375 K CA -0.162 56.138 56.287 0.022 0.000 0.875 375 K CB 0.530 33.041 32.500 0.019 0.000 1.064 375 K HN 0.253 nan 8.250 nan 0.000 0.597 376 L N 0.891 122.127 121.223 0.022 0.000 2.436 376 L HA 0.304 4.643 4.340 -0.002 0.000 0.265 376 L C 0.811 177.689 176.870 0.014 0.000 1.168 376 L CA -0.480 54.370 54.840 0.017 0.000 0.815 376 L CB 0.942 43.012 42.059 0.019 0.000 1.109 376 L HN 0.371 nan 8.230 nan 0.000 0.462 377 A N 3.308 126.134 122.820 0.010 0.000 3.091 377 A HA 0.299 4.618 4.320 -0.002 0.000 0.264 377 A C 1.220 178.806 177.584 0.003 0.000 1.673 377 A CA -0.304 51.737 52.037 0.007 0.000 1.362 377 A CB -0.689 18.314 19.000 0.005 0.000 1.137 377 A HN 0.797 nan 8.150 nan 0.000 0.617 378 I N 0.758 121.330 120.570 0.003 0.000 2.163 378 I HA -0.268 3.901 4.170 -0.002 0.000 0.243 378 I C 2.715 178.828 176.117 -0.007 0.000 1.085 378 I CA 1.714 63.011 61.300 -0.004 0.000 1.347 378 I CB -0.346 37.648 38.000 -0.010 0.000 1.044 378 I HN 0.567 nan 8.210 nan 0.000 0.408 379 G N 0.612 109.409 108.800 -0.005 0.000 2.440 379 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 379 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 379 G C 1.712 176.609 174.900 -0.005 0.000 1.154 379 G CA 0.926 46.023 45.100 -0.006 0.000 0.767 379 G HN 0.297 nan 8.290 nan 0.000 0.552 380 K N 0.041 120.440 120.400 -0.003 0.000 2.032 380 K HA -0.065 4.254 4.320 -0.002 0.000 0.209 380 K C 2.689 179.287 176.600 -0.004 0.000 1.048 380 K CA 1.408 57.693 56.287 -0.002 0.000 0.927 380 K CB -0.563 31.937 32.500 -0.000 0.000 0.712 380 K HN 0.253 nan 8.250 nan 0.000 0.441 381 G N 1.182 109.980 108.800 -0.004 0.000 2.418 381 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 381 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 381 G C 1.359 176.255 174.900 -0.007 0.000 1.158 381 G CA 0.748 45.845 45.100 -0.005 0.000 0.771 381 G HN 0.162 nan 8.290 nan 0.000 0.545 382 I N 1.115 121.679 120.570 -0.009 0.000 2.226 382 I HA -0.083 4.086 4.170 -0.002 0.000 0.245 382 I C 2.537 178.647 176.117 -0.012 0.000 1.100 382 I CA 0.984 62.277 61.300 -0.011 0.000 1.374 382 I CB -1.223 36.769 38.000 -0.013 0.000 1.057 382 I HN 0.331 nan 8.210 nan 0.000 0.413 383 E N 0.854 121.048 120.200 -0.010 0.000 2.106 383 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 383 E C 2.343 178.937 176.600 -0.010 0.000 0.984 383 E CA 1.228 57.623 56.400 -0.010 0.000 0.806 383 E CB -0.070 29.625 29.700 -0.007 0.000 0.750 383 E HN 0.470 nan 8.360 nan 0.000 0.458 384 A N 1.329 124.143 122.820 -0.009 0.000 1.930 384 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 384 A C 2.342 179.918 177.584 -0.013 0.000 1.175 384 A CA 1.537 53.568 52.037 -0.009 0.000 0.627 384 A CB -0.477 18.519 19.000 -0.007 0.000 0.815 384 A HN 0.288 nan 8.150 nan 0.000 0.443 385 A N -0.577 122.234 122.820 -0.014 0.000 1.898 385 A HA 0.022 4.341 4.320 -0.002 0.000 0.216 385 A C 2.106 179.677 177.584 -0.022 0.000 1.181 385 A CA 1.611 53.636 52.037 -0.019 0.000 0.620 385 A CB -0.564 18.425 19.000 -0.018 0.000 0.819 385 A HN 0.615 nan 8.150 nan 0.000 0.442 386 L N -0.213 120.998 121.223 -0.020 0.000 2.093 386 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 386 L C 2.661 179.519 176.870 -0.018 0.000 1.085 386 L CA 1.977 56.804 54.840 -0.021 0.000 0.755 386 L CB -0.701 41.347 42.059 -0.019 0.000 0.904 386 L HN 0.342 nan 8.230 nan 0.000 0.435 387 A N -1.153 121.658 122.820 -0.015 0.000 1.940 387 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 387 A C 2.288 179.863 177.584 -0.014 0.000 1.176 387 A CA 2.106 54.135 52.037 -0.013 0.000 0.631 387 A CB -1.115 17.878 19.000 -0.011 0.000 0.814 387 A HN 0.305 nan 8.150 nan 0.000 0.446 388 V N 0.058 119.962 119.914 -0.017 0.000 2.358 388 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 388 V C 2.415 178.497 176.094 -0.019 0.000 1.047 388 V CA 2.008 64.297 62.300 -0.018 0.000 1.035 388 V CB -0.629 31.181 31.823 -0.022 0.000 0.658 388 V HN 0.587 nan 8.190 nan 0.000 0.452 389 I N 0.144 120.699 120.570 -0.024 0.000 2.179 389 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 389 I C 2.197 178.302 176.117 -0.020 0.000 1.088 389 I CA 1.696 62.981 61.300 -0.025 0.000 1.357 389 I CB -0.513 37.468 38.000 -0.031 0.000 1.051 389 I HN 0.298 nan 8.210 nan 0.000 0.409 390 D N 0.949 121.338 120.400 -0.018 0.000 2.219 390 D HA -0.085 4.554 4.640 -0.002 0.000 0.205 390 D C 2.162 178.455 176.300 -0.012 0.000 0.970 390 D CA 1.307 55.298 54.000 -0.015 0.000 0.851 390 D CB -0.086 40.705 40.800 -0.014 0.000 0.943 390 D HN 0.356 nan 8.370 nan 0.000 0.488 391 A N 0.499 123.312 122.820 -0.012 0.000 2.119 391 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 391 A C 0.857 178.436 177.584 -0.008 0.000 1.152 391 A CA 0.133 52.164 52.037 -0.009 0.000 0.708 391 A CB -0.256 18.739 19.000 -0.008 0.000 0.805 391 A HN 0.034 nan 8.150 nan 0.000 0.460 392 D N 0.642 121.036 120.400 -0.009 0.000 2.368 392 D HA 0.399 5.038 4.640 -0.002 0.000 0.268 392 D C 0.487 176.784 176.300 -0.005 0.000 1.298 392 D CA 0.642 54.639 54.000 -0.006 0.000 0.938 392 D CB 0.444 41.240 40.800 -0.007 0.000 1.101 392 D HN 0.425 nan 8.370 nan 0.000 0.509 393 A N 0.000 122.819 122.820 -0.002 0.000 2.254 393 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 393 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 393 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486